From 2b6ea54d62d47f612ebe393feb43fe4afc1444b3 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ole=20Sch=C3=BCtt?= Date: Mon, 18 Dec 2023 20:55:03 +0100 Subject: [PATCH] Format all input files --- benchmarks/Fayalite-FIST/fayalite.inp | 216 +- benchmarks/QMMM_CBD_PHY/CBD_PHY.inp | 203 +- benchmarks/QMMM_ClC/ClC-19.inp | 173 +- benchmarks/QMMM_ClC/ClC-253.inp | 394 +- benchmarks/QMMM_MQAE/MQAE.inp | 156 +- benchmarks/QMMM_MQAE/MQAE_single_node.inp | 156 +- benchmarks/QS/00512_H2O/H2O-512_md.inp | 2 +- benchmarks/QS/H2O-1024.inp | 12 +- benchmarks/QS/H2O-128.inp | 12 +- benchmarks/QS/H2O-128_nonortho.inp | 12 +- benchmarks/QS/H2O-2048.inp | 12 +- benchmarks/QS/H2O-256.inp | 12 +- benchmarks/QS/H2O-32.inp | 12 +- benchmarks/QS/H2O-32_nonortho.inp | 12 +- benchmarks/QS/H2O-4096.inp | 12 +- benchmarks/QS/H2O-512.inp | 12 +- benchmarks/QS/H2O-64.inp | 12 +- benchmarks/QS/H2O-64_nonortho.inp | 12 +- benchmarks/QS/H2O-8192.inp | 12 +- benchmarks/QS_DM_LS/H2O-dft-ls.NREP2.inp | 259 +- 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tests/SE/regtest/H2O-MNDO.inp | 17 +- tests/SE/regtest/H2O-MNDOD.inp | 21 +- tests/SE/regtest/NO2-ROKS.inp | 50 +- tests/SE/regtest/O-ROKS.inp | 9 +- tests/SE/regtest/O2-ROKS.inp | 42 +- tests/SE/regtest/b2h6_pm6.inp | 27 +- tests/SE/regtest/brcl.inp | 47 +- tests/SE/regtest/c2h4.inp | 23 +- tests/SE/regtest/c2h4_rm1.inp | 21 +- tests/SE/regtest/ch2o.inp | 29 +- tests/SE/regtest/ch2o_pm6.inp | 21 +- tests/SE/regtest/ch4-ot.inp | 23 +- tests/SE/regtest/ch4-restart.inp | 30 +- tests/SE/regtest/ch4.inp | 22 +- tests/SE/regtest/dimer_atprop.inp | 37 +- tests/SE/regtest/geom.inp | 156 +- tests/SE/regtest/h2o.inp | 19 +- tests/SE/regtest/h2o_gks.inp | 19 +- tests/SE/regtest/h2o_gks_e.inp | 44 +- tests/SE/regtest/h2o_gks_p.inp | 35 +- tests/SE/regtest/h2o_lsd-ot.inp | 19 +- tests/SE/regtest/h2o_lsd.inp | 19 +- tests/SE/regtest/h2o_vib.inp | 62 +- tests/SE/regtest/h2op.inp | 17 +- tests/SE/regtest/h2op_2.inp | 36 +- tests/SE/regtest/h2po4.inp | 273 +- tests/SE/regtest/hcl.inp | 47 +- 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tests/TAMC/regtest/dimer.inp | 521 +- tests/TMC/regtest/H2O.inp | 105 +- tests/TMC/regtest/H2O_NH4.inp | 125 +- tests/TMC/regtest/H2O_ice.inp | 65 +- tests/TMC/regtest/H2O_ice_2.inp | 65 +- tests/TMC/regtest/TMC_1pot_H2ONH4.inp | 56 +- tests/TMC/regtest/TMC_NPT.inp | 50 +- tests/TMC/regtest/TMC_NPT_2pot.inp | 58 +- tests/TMC/regtest/TMC_NPT_2pot_2.inp | 74 +- tests/TMC/regtest/TMC_NPT_2pot_PT.inp | 66 +- tests/TMC/regtest/TMC_PT.inp | 66 +- tests/TMC/regtest/TMC_atom_swap_test.inp | 66 +- tests/TMC/regtest/TMC_prot_reorder.inp | 74 +- tests/TMC/regtest/TMC_sub_box.inp | 70 +- tests/TMC/regtest/TMC_test_restart_0.inp | 64 +- tests/TMC/regtest/TMC_test_restart_1.inp | 68 +- tests/TMC/regtest/TMC_walltime.inp | 42 +- tests/TMC/regtest_ana_on_the_fly/H2O.inp | 105 +- .../regtest_ana_on_the_fly/TMC_ana_G_R.inp | 94 +- .../TMC_ana_create_traj_without_ana.inp | 96 +- .../TMC_ana_density.inp | 104 +- .../TMC_ana_deviation.inp | 94 +- .../regtest_ana_on_the_fly/TMC_ana_dip_cl.inp | 110 +- .../TMC_ana_restart.inp | 126 +- .../TMC_ana_start_with_exist_traj.inp | 126 +- tests/TMC/regtest_ana_post_proc/H2O.inp | 105 +- .../TMC/regtest_ana_post_proc/TMC_ana_G_R.inp | 16 +- .../TMC/regtest_ana_post_proc/TMC_ana_all.inp | 19 +- .../TMC_ana_create_traj_without_ana.inp | 90 +- .../regtest_ana_post_proc/TMC_ana_density.inp | 18 +- .../TMC_ana_deviation.inp | 16 +- .../regtest_ana_post_proc/TMC_ana_dip_cl.inp | 16 +- .../TMC_ana_extend_trajectory.inp | 90 +- .../regtest_ana_post_proc/TMC_ana_restart.inp | 19 +- tests/optimize_input/regtest-1/argon-fit.inp | 120 +- tests/optimize_input/regtest-1/argon-ref.inp | 118 +- .../regtest-1/driver-restart.inp | 88 +- .../regtest-1/driver-stride.inp | 89 +- tests/optimize_input/regtest-1/driver.inp | 83 +- tests/xTB/regtest-1/ch2o.inp | 70 +- tests/xTB/regtest-1/ch2o_geo.inp | 37 +- tests/xTB/regtest-1/ch2o_lsd.inp | 66 +- tests/xTB/regtest-1/ch2o_smear.inp | 56 +- tests/xTB/regtest-1/fhpot.inp | 141 +- tests/xTB/regtest-1/ghost.inp | 23 +- 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tests/xTB/regtest-2/HF-field-debug.inp | 74 +- tests/xTB/regtest-2/HF-field-gopt.inp | 73 +- tests/xTB/regtest-2/HF-field.inp | 57 +- tests/xTB/regtest-2/HF-loc-field-debug.inp | 54 +- tests/xTB/regtest-2/HF-loc-field-gopt.inp | 55 +- tests/xTB/regtest-2/HF-loc-field.inp | 33 +- tests/xTB/regtest-3/H2O-geo-pdos.inp | 44 +- tests/xTB/regtest-3/NdF3.inp | 29 +- tests/xTB/regtest-3/ch2o.inp | 35 +- tests/xTB/regtest-3/ch2o_cube.inp | 43 +- tests/xTB/regtest-3/ch2o_dens.inp | 49 +- tests/xTB/regtest-3/ch2o_loc.inp | 77 +- tests/xTB/regtest-3/ch2o_mos.inp | 41 +- tests/xTB/regtest-3/ch2o_print.inp | 87 +- tests/xTB/regtest-3/graphite-stm.inp | 85 +- tests/xTB/regtest-3/h2o-md.inp | 254 +- tests/xTB/regtest-3/h2o_emd.inp | 79 +- tests/xTB/regtest-3/h2o_rtp.inp | 79 +- tests/xTB/regtest-3/si8_wan.inp | 101 +- tests/xTB/regtest-3/si_band.inp | 94 +- tests/xTB/regtest-3/si_dos.inp | 69 +- tests/xTB/regtest-3/si_kp.inp | 94 +- tests/xTB/regtest-3/si_print.inp | 138 +- tests/xTB/regtest-3/tmol.inp | 45 +- tests/xTB/regtest-4/H2O-32-xtb-ls-1.inp | 294 +- tests/xTB/regtest-4/H2O-32-xtb-ls-2.inp | 283 +- tests/xTB/regtest-4/H2O-32-xtb-ls-3.inp | 285 +- tests/xTB/regtest-4/H2O-32-xtb-ls-4.inp | 285 +- tests/xTB/regtest-4/H2O-32-xtb-ls-5.inp | 287 +- tests/xTB/regtest-4/H2O-32-xtb-ls-6.inp | 287 +- tests/xTB/regtest-4/H2O-32-xtb-ls-7.inp | 287 +- tests/xTB/regtest-4/H2O-32-xtb-ls-8.inp | 287 +- tests/xTB/regtest-4/H2O-32-xtb-trs4-dyn.inp | 287 +- tests/xTB/regtest-4/H2O-32-xtb-trs4.inp | 285 +- tests/xTB/regtest-4/H2O-xtb-tc2-1.inp | 289 +- tests/xTB/regtest-4/H2O-xtb-tc2-2.inp | 289 +- tests/xTB/regtest-4/h2o_vib.inp | 93 +- tests/xTB/regtest-4/tmol.inp | 23 +- tests/xTB/regtest-5/AdeThyvdW.inp | 40 +- tests/xTB/regtest-5/Ru_geo.inp | 121 +- tests/xTB/regtest-5/ef_stress1.inp | 83 +- tests/xTB/regtest-5/ef_stress2.inp | 77 +- tests/xTB/regtest-5/ef_stress3.inp | 87 +- tests/xTB/regtest-5/ef_stress4.inp | 79 +- tests/xTB/regtest-5/ice.inp | 133 +- tests/xTB/regtest-5/ice2.inp | 117 +- tests/xTB/regtest-debug/ch2o_t01.inp | 64 +- tests/xTB/regtest-debug/ch2o_t02.inp | 64 +- tests/xTB/regtest-debug/ch2o_t03.inp | 64 +- tests/xTB/regtest-debug/ch2o_t04.inp | 64 +- tests/xTB/regtest-debug/ch2o_t05.inp | 80 +- tests/xTB/regtest-debug/ch2o_t06.inp | 82 +- tests/xTB/regtest-debug/ch2o_t07.inp | 94 +- tests/xTB/regtest-debug/ch2o_t08.inp | 94 +- tests/xTB/regtest-debug/ch2o_t09.inp | 108 +- .../regtest-debug/ch3br_atprop_nonbond.inp | 82 +- tests/xTB/regtest-debug/ch3br_nonbond.inp | 47 +- tests/xTB/regtest-debug/ch3br_nonbond_2.inp | 78 +- .../regtest-debug/h2o-atprop_nonbonded.inp | 322 +- tests/xTB/regtest-stda-force/h2o_f12.inp | 141 +- tests/xTB/regtest-stda-force/h2o_f13.inp | 141 +- tests/xTB/regtest-stda-force/h2o_f14.inp | 135 +- tests/xTB/regtest-stda-force/h2o_f15.inp | 137 +- tests/xTB/regtest-stda-force/h2o_f16.inp | 139 +- tests/xTB/regtest-stda-force/h2o_f17.inp | 139 +- tests/xTB/regtest-stda-force/h2o_f18.inp | 133 +- tests/xTB/regtest-stda-force/h2o_f19.inp | 135 +- tests/xTB/regtest-stda/water_xTB.inp | 245 +- tests/xTB/regtest-stda/water_xTB_2.inp | 249 +- tools/f77_interface/input.inp | 117 +- 4384 files changed, 524395 insertions(+), 523766 deletions(-) diff --git a/benchmarks/Fayalite-FIST/fayalite.inp b/benchmarks/Fayalite-FIST/fayalite.inp index 9992c3e91f..f801a30c56 100644 --- a/benchmarks/Fayalite-FIST/fayalite.inp +++ b/benchmarks/Fayalite-FIST/fayalite.inp @@ -1,116 +1,9 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT_NAME fayalite_pedone_md RUN_TYPE MD - PRINT_LEVEL LOW &END GLOBAL -&FORCE_EVAL - METHOD FIST - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM Fe - CHARGE 1.2 - &END CHARGE - &CHARGE - ATOM Si - CHARGE 2.4 - &END CHARGE - &CHARGE - ATOM O - CHARGE -1.2 - &END CHARGE - IGNORE_MISSING_CRITICAL_PARAMS - &NONBONDED - &GENPOT - ATOMS Fe O - FUNCTION D*((1-exp(-A*(X-R)))^2 - 1) + C/(X^12) - PARAMETERS D A R C - RCUT 5.5 - VALUES 0.078171 1.822638 2.658163 2.0 - UNITS eV angstrom^-1 angstrom eV*angstrom^12 - VARIABLES X - &END GENPOT - &GENPOT - ATOMS Si O - FUNCTION D*((1-exp(-A*(X-R)))^2 - 1) + C/(X^12) - PARAMETERS D A R C - RCUT 5.5 - VALUES 0.340554 2.006700 2.100000 1.0 - UNITS eV angstrom^-1 angstrom eV*angstrom^12 - VARIABLES X - &END GENPOT - &GENPOT - ATOMS O O - FUNCTION D*((1-exp(-A*(X-R)))^2 - 1) + C/(X^12) - PARAMETERS D A R C - RCUT 5.5 - VALUES 0.042395 1.379316 3.618701 22.0 - UNITS eV angstrom^-1 angstrom eV*angstrom^12 - VARIABLES X - &END GENPOT - &END NONBONDED - &SPLINE - EMAX_SPLINE [eV] 100 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE SPME - GMAX 15 33 19 - &END EWALD - &END POISSON - &END MM - - &SUBSYS - &CELL - ABC 4.8195 10.4788 6.0873 - MULTIPLE_UNIT_CELL 10 10 10 - &END CELL - &TOPOLOGY - MULTIPLE_UNIT_CELL 10 10 10 - &END TOPOLOGY - &COORD - SCALED - ! Fe1 and symmetric images - Fe 0.0 0.0 0.0 - Fe 0.5 0.5 0.5 - Fe 0.0 0.0 0.5 - Fe 0.5 0.5 0.0 - ! Fe2 - Fe 0.98598 0.28026 0.25 - Fe 0.51402 0.78026 0.25 - Fe 0.01402 0.71974 0.75 - Fe 0.48698 0.21974 0.75 - ! Si - Si 0.43122 0.09765 0.25 - Si 0.06878 0.59765 0.25 - Si 0.56878 0.90235 0.75 - Si 0.93122 0.40235 0.75 - ! O1 - O 0.76814 0.09217 0.25 - O 0.73186 0.59217 0.25 - O 0.23186 0.90783 0.75 - O 0.26814 0.40783 0.75 - ! O2 - O 0.20895 0.45365 0.25 - O 0.29015 0.95365 0.25 - O 0.79105 0.54635 0.75 - O 0.70895 0.04635 0.75 - ! O3 (8 symmetric images) - O 0.28897 0.16563 0.03643 - O 0.21103 0.66563 0.46357 - O 0.71103 0.83437 0.53643 - O 0.78897 0.33437 0.96357 - O 0.71103 0.83437 0.96357 - O 0.78897 0.33437 0.53643 - O 0.28897 0.16563 0.46357 - O 0.21103 0.66563 0.03643 - &END COORD - &END SUBSYS -&END FORCE_EVAL - &MOTION &MD ENSEMBLE NPT_I @@ -118,7 +11,7 @@ TEMPERATURE 300 TIMESTEP 2.0 &BAROSTAT - PRESSURE 1.0 + PRESSURE 1.0 &END BAROSTAT &THERMOSTAT &NOSE @@ -127,3 +20,108 @@ &END MD &END MOTION +&FORCE_EVAL + METHOD FIST + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + IGNORE_MISSING_CRITICAL_PARAMS + &CHARGE + ATOM Fe + CHARGE 1.2 + &END CHARGE + &CHARGE + ATOM Si + CHARGE 2.4 + &END CHARGE + &CHARGE + ATOM O + CHARGE -1.2 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS Fe O + FUNCTION D*((1-exp(-A*(X-R)))^2 - 1) + C/(X^12) + PARAMETERS D A R C + RCUT 5.5 + UNITS eV angstrom^-1 angstrom eV*angstrom^12 + VALUES 0.078171 1.822638 2.658163 2.0 + VARIABLES X + &END GENPOT + &GENPOT + ATOMS Si O + FUNCTION D*((1-exp(-A*(X-R)))^2 - 1) + C/(X^12) + PARAMETERS D A R C + RCUT 5.5 + UNITS eV angstrom^-1 angstrom eV*angstrom^12 + VALUES 0.340554 2.006700 2.100000 1.0 + VARIABLES X + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION D*((1-exp(-A*(X-R)))^2 - 1) + C/(X^12) + PARAMETERS D A R C + RCUT 5.5 + UNITS eV angstrom^-1 angstrom eV*angstrom^12 + VALUES 0.042395 1.379316 3.618701 22.0 + VARIABLES X + &END GENPOT + &END NONBONDED + &SPLINE + EMAX_SPLINE [eV] 100 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + EWALD_TYPE SPME + GMAX 15 33 19 + &END EWALD + &END POISSON + &END MM + &SUBSYS + &CELL + ABC 4.8195 10.4788 6.0873 + MULTIPLE_UNIT_CELL 10 10 10 + &END CELL + &COORD + SCALED + ! Fe1 and symmetric images + Fe 0.0 0.0 0.0 + Fe 0.5 0.5 0.5 + Fe 0.0 0.0 0.5 + Fe 0.5 0.5 0.0 + ! Fe2 + Fe 0.98598 0.28026 0.25 + Fe 0.51402 0.78026 0.25 + Fe 0.01402 0.71974 0.75 + Fe 0.48698 0.21974 0.75 + ! Si + Si 0.43122 0.09765 0.25 + Si 0.06878 0.59765 0.25 + Si 0.56878 0.90235 0.75 + Si 0.93122 0.40235 0.75 + ! O1 + O 0.76814 0.09217 0.25 + O 0.73186 0.59217 0.25 + O 0.23186 0.90783 0.75 + O 0.26814 0.40783 0.75 + ! O2 + O 0.20895 0.45365 0.25 + O 0.29015 0.95365 0.25 + O 0.79105 0.54635 0.75 + O 0.70895 0.04635 0.75 + ! O3 (8 symmetric images) + O 0.28897 0.16563 0.03643 + O 0.21103 0.66563 0.46357 + O 0.71103 0.83437 0.53643 + O 0.78897 0.33437 0.96357 + O 0.71103 0.83437 0.96357 + O 0.78897 0.33437 0.53643 + O 0.28897 0.16563 0.46357 + O 0.21103 0.66563 0.03643 + &END COORD + &TOPOLOGY + MULTIPLE_UNIT_CELL 10 10 10 + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/benchmarks/QMMM_CBD_PHY/CBD_PHY.inp b/benchmarks/QMMM_CBD_PHY/CBD_PHY.inp index e017109f93..5f9b55aa3d 100755 --- a/benchmarks/QMMM_CBD_PHY/CBD_PHY.inp +++ b/benchmarks/QMMM_CBD_PHY/CBD_PHY.inp @@ -1,53 +1,104 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT force-opt-qmmm RUN_TYPE MD - PRINT_LEVEL LOW &END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 5 + TEMPERATURE 300 + TIMESTEP 1 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM - &DFT + BASIS_SET_FILE_NAME BASIS_MOLOPT CHARGE 1 MULTIPLICITY 1 - BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME POTENTIAL - + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 400 COMMENSURATE + CUTOFF 400 &END MGRID - &SCF ! Parameters controlling the convergence of the scf. This section should not be changed. - SCF_GUESS RESTART + &QS + EPS_DEFAULT 1.0E-12 + METHOD GPW + &END QS + &SCF ! Parameters controlling the convergence of the scf. This section should not be changed. EPS_SCF 1.0E-6 MAX_SCF 300 - &OT T - MINIMIZER DIIS - STEPSIZE 1.4999999999999999E-01 - PRECONDITIONER FULL_ALL + SCF_GUESS RESTART + &OT T + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + STEPSIZE 1.4999999999999999E-01 &END OT &END SCF - &XC ! Parameters needed to compute the electronic exchange potential + &XC ! Parameters needed to compute the electronic exchange potential &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &QS - METHOD GPW - EPS_DEFAULT 1.0E-12 - &END QS &END DFT - - &QMMM ! This defines the QS cell in the QMMM calc + &MM + &FORCEFIELD + DO_NONBONDED .TRUE. + EI_SCALE14 1.0 + PARMTYPE AMBER + PARM_FILE_NAME CBD_PHY.prmtop + VDW_SCALE14 1.0 + &SPLINE + EMAX_SPLINE 1.0E14 + RCUT_NB [angstrom] 12 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA .40 + EWALD_TYPE SPME + GMAX 80 + &END EWALD + &END POISSON + &PRINT + # &FF_INFO OFF + # &END FF_INFO + &END PRINT + &END MM + &QMMM ! This defines the QS cell in the QMMM calc + ECOUPL GAUSS + USE_GEEP_LIB 15 &CELL ABC 25 25 25 PERIODIC XYZ &END CELL - ECOUPL GAUSS - USE_GEEP_LIB 15 - &PERIODIC # apply periodic potential + &LINK ! !Separate link for each cut atom bond + LINK_TYPE IMOMM + MM_INDEX 550 + QMMM_SCALE_FACTOR 0 + QM_INDEX 7953 + QM_KIND H + &END LINK + &LINK + LINK_TYPE IMOMM + MM_INDEX 7978 + QMMM_SCALE_FACTOR 0 + QM_INDEX 7984 + QM_KIND H + &END LINK + &LINK + LINK_TYPE IMOMM + MM_INDEX 7972 + QMMM_SCALE_FACTOR 0 + QM_INDEX 7987 + QM_KIND H + &END LINK + &PERIODIC # apply periodic potential #turn on/off coupling/recoupling of the QM multipole &MULTIPOLE ON - &END + &END MULTIPOLE &END PERIODIC &QM_KIND O MM_INDEX 7922 7947 @@ -61,99 +112,41 @@ &QM_KIND H MM_INDEX 7914 7917 7921 7924 7927 7932 7935 7940 7943 7949 7951 7952 7954 7955 7957 7958 7959 7961 7962 7963 7965 7966 7967 7969 7970 7971 7985 7986 7988 7989 &END QM_KIND - &LINK ! !Separate link for each cut atom bond - QM_KIND H - MM_INDEX 550 - QM_INDEX 7953 - LINK_TYPE IMOMM - QMMM_SCALE_FACTOR 0 - &END LINK - &LINK - QM_KIND H - MM_INDEX 7978 - QM_INDEX 7984 - LINK_TYPE IMOMM - QMMM_SCALE_FACTOR 0 - &END LINK - &LINK - QM_KIND H - MM_INDEX 7972 - QM_INDEX 7987 - LINK_TYPE IMOMM - QMMM_SCALE_FACTOR 0 - &END LINK &END QMMM - - &MM - &FORCEFIELD - PARMTYPE AMBER - DO_NONBONDED .TRUE. - PARM_FILE_NAME CBD_PHY.prmtop - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - &SPLINE - EMAX_SPLINE 1.0E14 - RCUT_NB [angstrom] 12 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA .40 - GMAX 80 - &END EWALD - &END POISSON - &PRINT -# &FF_INFO OFF -# &END FF_INFO - &END PRINT - &END MM - - &SUBSYS &CELL - ABC 119.004 119.004 119.004 -# PERIODIC XYZ + ABC 119.004 119.004 119.004 + # PERIODIC XYZ ALPHA_BETA_GAMMA 90 90 90 &END CELL - &TOPOLOGY ! Section used to center the atomic coordinates in the given box. Useful for big molecules + &KIND H + BASIS_SET DZVP-MOLOPT-GTH + ELEMENT H + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND C + BASIS_SET DZVP-MOLOPT-GTH + ELEMENT C + POTENTIAL GTH-PBE-q4 + &END KIND + &KIND N + BASIS_SET DZVP-MOLOPT-GTH + ELEMENT N + POTENTIAL GTH-PBE-q5 + &END KIND + &KIND O + BASIS_SET DZVP-MOLOPT-GTH + ELEMENT O + POTENTIAL GTH-PBE-q6 + &END KIND + &TOPOLOGY ! Section used to center the atomic coordinates in the given box. Useful for big molecules CONN_FILE_FORMAT AMBER CONN_FILE_NAME CBD_PHY.prmtop COORD_FILE_FORMAT PDB COORD_FILE_NAME CBD_PHY.pdb &CENTER_COORDINATES - CENTER_POINT 9.5 11.7 15.3 + CENTER_POINT 9.5 11.7 15.3 &END CENTER_COORDINATES &END TOPOLOGY - &KIND H - ELEMENT H - BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND C - ELEMENT C - BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE-q4 - &END KIND - &KIND N - ELEMENT N - BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE-q5 - &END KIND - &KIND O - ELEMENT O - BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE-q6 - &END KIND &END SUBSYS - &END FORCE_EVAL - -&MOTION - &MD - ENSEMBLE NVE - STEPS 5 - TEMPERATURE 300 - TIMESTEP 1 - &END MD -&END MOTION diff --git a/benchmarks/QMMM_ClC/ClC-19.inp b/benchmarks/QMMM_ClC/ClC-19.inp index 45213a9b6b..e34ef92040 100644 --- a/benchmarks/QMMM_ClC/ClC-19.inp +++ b/benchmarks/QMMM_ClC/ClC-19.inp @@ -1,54 +1,90 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT CIC RUN_TYPE MD - PRINT_LEVEL LOW &END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 5 + TEMPERATURE 300 + TIMESTEP 1 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM - &DFT + BASIS_SET_FILE_NAME BASIS_MOLOPT CHARGE 1 MULTIPLICITY 1 - BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME POTENTIAL - + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 400 COMMENSURATE + CUTOFF 400 &END MGRID - &SCF ! Parameters controlling the convergence of the scf. This section should not be changed. - SCF_GUESS RESTART + &QS + EPS_DEFAULT 1.0E-12 + METHOD GPW + &END QS + &SCF ! Parameters controlling the convergence of the scf. This section should not be changed. EPS_SCF 1.0E-6 MAX_SCF 300 - &OT T - MINIMIZER DIIS - STEPSIZE 1.4999999999999999E-01 - PRECONDITIONER FULL_ALL + SCF_GUESS RESTART + &OT T + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + STEPSIZE 1.4999999999999999E-01 &END OT &END SCF - &XC ! Parameters needed to compute the electronic exchange potential + &XC ! Parameters needed to compute the electronic exchange potential &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &END XC - &QS - METHOD GPW - EPS_DEFAULT 1.0E-12 - &END QS &END DFT - - &QMMM ! This defines the QS cell in the QMMM calc + &MM + &FORCEFIELD + DO_NONBONDED .TRUE. + EI_SCALE14 1.0 + PARMTYPE AMBER + PARM_FILE_NAME ClC.prmtop + VDW_SCALE14 1.0 + &SPLINE + EMAX_SPLINE 1.0E14 + RCUT_NB [angstrom] 12 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA .40 + EWALD_TYPE SPME + GMAX 80 + &END EWALD + &END POISSON + &END MM + &QMMM ! This defines the QS cell in the QMMM calc + CENTER EVERY_STEP + ECOUPL GAUSS + USE_GEEP_LIB 15 &CELL ABC 17.7 17.7 17.7 PERIODIC XYZ &END CELL - CENTER EVERY_STEP - ECOUPL GAUSS - USE_GEEP_LIB 15 - &PERIODIC # apply periodic potential + &LINK + LINK_TYPE IMOMM + MM_INDEX 2878 + QM_INDEX 2880 + &END LINK + &LINK + LINK_TYPE IMOMM + MM_INDEX 2070 + QM_INDEX 2072 + &END LINK + &PERIODIC # apply periodic potential #turn on/off coupling/recoupling of the QM multipole &MULTIPOLE ON - &END + &END MULTIPOLE &END PERIODIC &QM_KIND O MM_INDEX 2887 2888 2080 2079 @@ -59,90 +95,47 @@ &QM_KIND H MM_INDEX 2884 2885 2881 2882 2074 2073 2077 2076 2081 &END QM_KIND - &LINK - MM_INDEX 2878 - QM_INDEX 2880 - LINK_TYPE IMOMM - &END LINK - &LINK - MM_INDEX 2070 - QM_INDEX 2072 - LINK_TYPE IMOMM - &END LINK - &END QMMM - &MM - &FORCEFIELD - PARMTYPE AMBER - PARM_FILE_NAME ClC.prmtop - DO_NONBONDED .TRUE. - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - &SPLINE - EMAX_SPLINE 1.0E14 - RCUT_NB [angstrom] 12 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA .40 - GMAX 80 - &END EWALD - &END POISSON - &END MM - - + &END QMMM &SUBSYS &CELL - ABC 126.9338000 126.9338000 90.6262000 - PERIODIC XYZ + ABC 126.9338000 126.9338000 90.6262000 ALPHA_BETA_GAMMA 90 90 90 + PERIODIC XYZ &END CELL - &TOPOLOGY ! Section used to center the atomic coordinates in the given box. Useful for big molecules - CONN_FILE_FORMAT AMBER - CONN_FILE_NAME ClC.prmtop - COORD_FILE_FORMAT PDB - COORD_FILE_NAME ClC.pdb - &CENTER_COORDINATES - &END CENTER_COORDINATES - &END TOPOLOGY &KIND H - ELEMENT H BASIS_SET DZVP-MOLOPT-GTH + ELEMENT H POTENTIAL GTH-BLYP-q1 &END KIND &KIND C - ELEMENT C BASIS_SET DZVP-MOLOPT-GTH + ELEMENT C POTENTIAL GTH-BLYP-q4 &END KIND - &KIND O - ELEMENT O + &KIND O BASIS_SET DZVP-MOLOPT-GTH + ELEMENT O POTENTIAL GTH-BLYP-q6 &END KIND - &KIND CL- + &KIND CL- ELEMENT CL - &END KIND - &KIND NA+ + &END KIND + &KIND NA+ ELEMENT NA - &END KIND - &KIND HX1 + &END KIND + &KIND HX1 ELEMENT H - &END KIND - &KIND HX2 + &END KIND + &KIND HX2 ELEMENT H - &END KIND + &END KIND + &TOPOLOGY ! Section used to center the atomic coordinates in the given box. Useful for big molecules + CONN_FILE_FORMAT AMBER + CONN_FILE_NAME ClC.prmtop + COORD_FILE_FORMAT PDB + COORD_FILE_NAME ClC.pdb + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &END FORCE_EVAL - -&MOTION - &MD - ENSEMBLE NVE - STEPS 5 - TEMPERATURE 300 - TIMESTEP 1 - &END MD -&END MOTION - diff --git a/benchmarks/QMMM_ClC/ClC-253.inp b/benchmarks/QMMM_ClC/ClC-253.inp index 51c3d8b33d..afb20bbe02 100644 --- a/benchmarks/QMMM_ClC/ClC-253.inp +++ b/benchmarks/QMMM_ClC/ClC-253.inp @@ -1,190 +1,54 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT CIC RUN_TYPE MD - PRINT_LEVEL LOW &END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 5 + TEMPERATURE 300 + TIMESTEP 1 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM - &DFT + BASIS_SET_FILE_NAME BASIS_MOLOPT CHARGE 1 MULTIPLICITY 1 - BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME POTENTIAL - + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 300 COMMENSURATE + CUTOFF 300 &END MGRID - &SCF ! Parameters controlling the convergence of the scf. This section should not be changed. - SCF_GUESS RESTART + &QS + EPS_DEFAULT 1.0E-12 + METHOD GPW + &END QS + &SCF ! Parameters controlling the convergence of the scf. This section should not be changed. EPS_SCF 1.0E-6 MAX_SCF 300 - &OT T - MINIMIZER DIIS - STEPSIZE 1.4999999999999999E-01 - PRECONDITIONER FULL_ALL + SCF_GUESS RESTART + &OT T + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + STEPSIZE 1.4999999999999999E-01 &END OT &END SCF - &XC ! Parameters needed to compute the electronic exchange potential + &XC ! Parameters needed to compute the electronic exchange potential &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &END XC - &QS - METHOD GPW - EPS_DEFAULT 1.0E-12 - &END QS &END DFT - - &QMMM ! This defines the QS cell in the QMMM calc - &CELL - ABC 27.517 25.316 25.316 - PERIODIC XYZ - &END CELL - CENTER EVERY_STEP - ECOUPL GAUSS - USE_GEEP_LIB 15 - &PERIODIC # apply periodic potential - #turn on/off coupling/recoupling of the QM multipole - &MULTIPOLE ON - &END - &END PERIODIC - PARALLEL_SCHEME GRID -&QM_KIND S - MM_INDEX 2901 -&END QM_KIND -&QM_KIND H - MM_INDEX 1453 1455 1457 1459 1460 1461 1463 1464 1466 1467 1468 2069 2862 - MM_INDEX 2071 2073 2074 2076 2077 2081 2085 2087 2088 2120 2122 2124 2126 - MM_INDEX 2127 2128 2130 2131 2132 2623 2625 2627 2628 2630 2632 2633 2634 - MM_INDEX 2636 2637 2638 2662 2664 2666 2667 2668 2672 2674 2676 2677 2680 - MM_INDEX 2682 2684 2686 2688 2804 2806 2808 2809 2812 2814 2816 2818 2820 - MM_INDEX 2866 2867 2869 2870 2877 2879 2881 2882 2884 2885 2892 2894 2896 - MM_INDEX 2897 2899 2900 2903 2904 2905 5265 5266 5269 5271 5273 5275 5277 - MM_INDEX 5904 5906 5907 5908 5910 5911 5913 5914 5915 5947 5948 5949 5986 - MM_INDEX 5988 5990 5992 5993 5994 5996 6576 6578 6579 6582 6584 6587 6589 - MM_INDEX 6591 -&END QM_KIND -&QM_KIND N - MM_INDEX 1452 2068 2084 2119 2622 2661 2671 2803 2876 2891 5985 2861 -&END QM_KIND -&QM_KIND O - MM_INDEX 1451 2067 2079 2080 2083 2670 2822 2872 2873 2875 2887 2888 2890 - MM_INDEX 5995 6586 - MM_INDEX 2118 2860 2802 5984 2621 -&END QM_KIND -&QM_KIND C - MM_INDEX 1450 1454 1456 1458 1462 1465 2066 2070 2072 2075 2078 2082 2086 - MM_INDEX 2121 2123 2125 2129 2624 2626 2629 2631 2635 2663 2665 2669 2673 - MM_INDEX 2675 2678 2679 2681 2683 2685 2687 2805 2807 2810 2811 2813 2815 - MM_INDEX 2817 2819 2863 2865 2868 2871 2874 2878 2880 2883 2886 2889 2893 - MM_INDEX 2895 2898 2902 5264 5267 5268 5270 5272 5274 5276 5903 5905 5909 - MM_INDEX 5912 5946 5987 5989 5991 6575 6577 6580 6581 6583 6585 6588 6590 - MM_INDEX 2859 2801 5983 2620 2117 -&END QM_KIND -&LINK - MM_INDEX 5968 - QM_INDEX 5983 - LINK_TYPE IMOMM -&END LINK -&LINK - MM_INDEX 2786 - QM_INDEX 2801 - LINK_TYPE IMOMM -&END LINK -&LINK - MM_INDEX 2844 - QM_INDEX 2859 - LINK_TYPE IMOMM -&END LINK -&LINK - MM_INDEX 2906 - QM_INDEX 2893 - LINK_TYPE IMOMM -&END LINK -&LINK - MM_INDEX 5944 - QM_INDEX 5946 - LINK_TYPE IMOMM -&END LINK -&LINK - MM_INDEX 6592 - QM_INDEX 6575 - LINK_TYPE IMOMM -&END LINK -&LINK - MM_INDEX 1469 - QM_INDEX 1454 - LINK_TYPE IMOMM -&END LINK -&LINK - MM_INDEX 2617 - QM_INDEX 2620 - LINK_TYPE IMOMM -&END LINK -&LINK - MM_INDEX 5901 - QM_INDEX 5903 - LINK_TYPE IMOMM -&END LINK -&LINK - MM_INDEX 5262 - QM_INDEX 5264 - LINK_TYPE IMOMM -&END LINK -&LINK - MM_INDEX 2133 - QM_INDEX 2121 - LINK_TYPE IMOMM -&END LINK -&LINK - MM_INDEX 2107 - QM_INDEX 2117 - LINK_TYPE IMOMM -&END LINK -&LINK - MM_INDEX 2089 - QM_INDEX 2086 - LINK_TYPE IMOMM -&END LINK -&LINK - MM_INDEX 2046 - QM_INDEX 2066 - LINK_TYPE IMOMM -&END LINK -&LINK - MM_INDEX 2689 - QM_INDEX 2673 - LINK_TYPE IMOMM -&END LINK -&LINK - MM_INDEX 2639 - QM_INDEX 2624 - LINK_TYPE IMOMM -&END LINK -&LINK - MM_INDEX 2821 - QM_INDEX 2805 - LINK_TYPE IMOMM -&END LINK -&LINK - MM_INDEX 1447 - QM_INDEX 1450 - LINK_TYPE IMOMM -&END LINK -&LINK - MM_INDEX 5997 - QM_INDEX 5987 - LINK_TYPE IMOMM -&END LINK - &END QMMM - &MM + &MM &FORCEFIELD - PARMTYPE AMBER - PARM_FILE_NAME ClC.prmtop DO_NONBONDED .TRUE. EI_SCALE14 1.0 + PARMTYPE AMBER + PARM_FILE_NAME ClC.prmtop VDW_SCALE14 1.0 &SPLINE EMAX_SPLINE 1.0E14 @@ -193,74 +57,204 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE SPME ALPHA .40 + EWALD_TYPE SPME GMAX 80 &END EWALD &END POISSON &END MM - - + &QMMM ! This defines the QS cell in the QMMM calc + CENTER EVERY_STEP + ECOUPL GAUSS + PARALLEL_SCHEME GRID + USE_GEEP_LIB 15 + &CELL + ABC 27.517 25.316 25.316 + PERIODIC XYZ + &END CELL + &LINK + LINK_TYPE IMOMM + MM_INDEX 5968 + QM_INDEX 5983 + &END LINK + &LINK + LINK_TYPE IMOMM + MM_INDEX 2786 + QM_INDEX 2801 + &END LINK + &LINK + LINK_TYPE IMOMM + MM_INDEX 2844 + QM_INDEX 2859 + &END LINK + &LINK + LINK_TYPE IMOMM + MM_INDEX 2906 + QM_INDEX 2893 + &END LINK + &LINK + LINK_TYPE IMOMM + MM_INDEX 5944 + QM_INDEX 5946 + &END LINK + &LINK + LINK_TYPE IMOMM + MM_INDEX 6592 + QM_INDEX 6575 + &END LINK + &LINK + LINK_TYPE IMOMM + MM_INDEX 1469 + QM_INDEX 1454 + &END LINK + &LINK + LINK_TYPE IMOMM + MM_INDEX 2617 + QM_INDEX 2620 + &END LINK + &LINK + LINK_TYPE IMOMM + MM_INDEX 5901 + QM_INDEX 5903 + &END LINK + &LINK + LINK_TYPE IMOMM + MM_INDEX 5262 + QM_INDEX 5264 + &END LINK + &LINK + LINK_TYPE IMOMM + MM_INDEX 2133 + QM_INDEX 2121 + &END LINK + &LINK + LINK_TYPE IMOMM + MM_INDEX 2107 + QM_INDEX 2117 + &END LINK + &LINK + LINK_TYPE IMOMM + MM_INDEX 2089 + QM_INDEX 2086 + &END LINK + &LINK + LINK_TYPE IMOMM + MM_INDEX 2046 + QM_INDEX 2066 + &END LINK + &LINK + LINK_TYPE IMOMM + MM_INDEX 2689 + QM_INDEX 2673 + &END LINK + &LINK + LINK_TYPE IMOMM + MM_INDEX 2639 + QM_INDEX 2624 + &END LINK + &LINK + LINK_TYPE IMOMM + MM_INDEX 2821 + QM_INDEX 2805 + &END LINK + &LINK + LINK_TYPE IMOMM + MM_INDEX 1447 + QM_INDEX 1450 + &END LINK + &LINK + LINK_TYPE IMOMM + MM_INDEX 5997 + QM_INDEX 5987 + &END LINK + &PERIODIC # apply periodic potential + #turn on/off coupling/recoupling of the QM multipole + &MULTIPOLE ON + &END MULTIPOLE + &END PERIODIC + &QM_KIND S + MM_INDEX 2901 + &END QM_KIND + &QM_KIND H + MM_INDEX 1453 1455 1457 1459 1460 1461 1463 1464 1466 1467 1468 2069 2862 + MM_INDEX 2071 2073 2074 2076 2077 2081 2085 2087 2088 2120 2122 2124 2126 + MM_INDEX 2127 2128 2130 2131 2132 2623 2625 2627 2628 2630 2632 2633 2634 + MM_INDEX 2636 2637 2638 2662 2664 2666 2667 2668 2672 2674 2676 2677 2680 + MM_INDEX 2682 2684 2686 2688 2804 2806 2808 2809 2812 2814 2816 2818 2820 + MM_INDEX 2866 2867 2869 2870 2877 2879 2881 2882 2884 2885 2892 2894 2896 + MM_INDEX 2897 2899 2900 2903 2904 2905 5265 5266 5269 5271 5273 5275 5277 + MM_INDEX 5904 5906 5907 5908 5910 5911 5913 5914 5915 5947 5948 5949 5986 + MM_INDEX 5988 5990 5992 5993 5994 5996 6576 6578 6579 6582 6584 6587 6589 + MM_INDEX 6591 + &END QM_KIND + &QM_KIND N + MM_INDEX 1452 2068 2084 2119 2622 2661 2671 2803 2876 2891 5985 2861 + &END QM_KIND + &QM_KIND O + MM_INDEX 1451 2067 2079 2080 2083 2670 2822 2872 2873 2875 2887 2888 2890 + MM_INDEX 5995 6586 + MM_INDEX 2118 2860 2802 5984 2621 + &END QM_KIND + &QM_KIND C + MM_INDEX 1450 1454 1456 1458 1462 1465 2066 2070 2072 2075 2078 2082 2086 + MM_INDEX 2121 2123 2125 2129 2624 2626 2629 2631 2635 2663 2665 2669 2673 + MM_INDEX 2675 2678 2679 2681 2683 2685 2687 2805 2807 2810 2811 2813 2815 + MM_INDEX 2817 2819 2863 2865 2868 2871 2874 2878 2880 2883 2886 2889 2893 + MM_INDEX 2895 2898 2902 5264 5267 5268 5270 5272 5274 5276 5903 5905 5909 + MM_INDEX 5912 5946 5987 5989 5991 6575 6577 6580 6581 6583 6585 6588 6590 + MM_INDEX 2859 2801 5983 2620 2117 + &END QM_KIND + &END QMMM &SUBSYS &CELL - ABC 126.9338000 126.9338000 90.6262000 - PERIODIC XYZ + ABC 126.9338000 126.9338000 90.6262000 ALPHA_BETA_GAMMA 90 90 90 + PERIODIC XYZ &END CELL - &TOPOLOGY ! Section used to center the atomic coordinates in the given box. Useful for big molecules - CONN_FILE_FORMAT AMBER - CONN_FILE_NAME ClC.prmtop - COORD_FILE_FORMAT PDB - COORD_FILE_NAME ClC.pdb - &CENTER_COORDINATES - &END CENTER_COORDINATES - &END TOPOLOGY &KIND H - ELEMENT H BASIS_SET DZVP-MOLOPT-GTH + ELEMENT H POTENTIAL GTH-BLYP-q1 &END KIND &KIND C - ELEMENT C BASIS_SET DZVP-MOLOPT-GTH + ELEMENT C POTENTIAL GTH-BLYP-q4 &END KIND &KIND N - ELEMENT N BASIS_SET DZVP-MOLOPT-GTH + ELEMENT N POTENTIAL GTH-BLYP-q5 &END KIND - &KIND O - ELEMENT O + &KIND O BASIS_SET DZVP-MOLOPT-GTH + ELEMENT O POTENTIAL GTH-BLYP-q6 &END KIND &KIND S - ELEMENT S BASIS_SET DZVP-MOLOPT-GTH + ELEMENT S POTENTIAL GTH-BLYP-q6 &END KIND - &KIND CL- + &KIND CL- ELEMENT CL - &END KIND - &KIND NA+ + &END KIND + &KIND NA+ ELEMENT NA - &END KIND - &KIND HX1 + &END KIND + &KIND HX1 ELEMENT H - &END KIND - &KIND HX2 + &END KIND + &KIND HX2 ELEMENT H - &END KIND + &END KIND + &TOPOLOGY ! Section used to center the atomic coordinates in the given box. Useful for big molecules + CONN_FILE_FORMAT AMBER + CONN_FILE_NAME ClC.prmtop + COORD_FILE_FORMAT PDB + COORD_FILE_NAME ClC.pdb + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &END FORCE_EVAL - -&MOTION - &MD - ENSEMBLE NVE - STEPS 5 - TEMPERATURE 300 - TIMESTEP 1 - &END MD -&END MOTION diff --git a/benchmarks/QMMM_MQAE/MQAE.inp b/benchmarks/QMMM_MQAE/MQAE.inp index 1831fa7ce9..b075493c1e 100644 --- a/benchmarks/QMMM_MQAE/MQAE.inp +++ b/benchmarks/QMMM_MQAE/MQAE.inp @@ -1,72 +1,53 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT MQAE RUN_TYPE MD - PRINT_LEVEL LOW &END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 5 + TEMPERATURE 300 + TIMESTEP 1 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM - &DFT + BASIS_SET_FILE_NAME BASIS_MOLOPT CHARGE 1 MULTIPLICITY 1 - BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME POTENTIAL - + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 400 COMMENSURATE + CUTOFF 400 &END MGRID - &SCF ! Parameters controlling the convergence of the scf. This section should not be changed. - SCF_GUESS RESTART + &QS + EPS_DEFAULT 1.0E-12 + METHOD GPW + &END QS + &SCF ! Parameters controlling the convergence of the scf. This section should not be changed. EPS_SCF 1.0E-6 MAX_SCF 300 - &OT T - MINIMIZER DIIS - STEPSIZE 1.4999999999999999E-01 - PRECONDITIONER FULL_ALL + SCF_GUESS RESTART + &OT T + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + STEPSIZE 1.4999999999999999E-01 &END OT &END SCF - &XC ! Parameters needed to compute the electronic exchange potential + &XC ! Parameters needed to compute the electronic exchange potential &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &END XC - &QS - METHOD GPW - EPS_DEFAULT 1.0E-12 - &END QS &END DFT - - &QMMM ! This defines the QS cell in the QMMM calc - &CELL - ABC 13.79565 17.3825 10.76061 - PERIODIC XYZ - &END CELL - ECOUPL GAUSS - USE_GEEP_LIB 15 - &PERIODIC # apply periodic potential - #turn on/off coupling/recoupling of the QM multipole - &MULTIPOLE ON - &END - &END PERIODIC - &QM_KIND O - MM_INDEX 1 3 28 - &END QM_KIND - &QM_KIND N - MM_INDEX 14 - &END QM_KIND - &QM_KIND C - MM_INDEX 2 4 7 11 15 17 19 21 22 23 25 27 29 33 - &END QM_KIND - &QM_KIND H - MM_INDEX 5 6 8 9 10 12 13 16 18 20 24 26 30 31 32 34 - &END QM_KIND - &END QMMM - &MM + &MM &FORCEFIELD + EI_SCALE14 1.0 PARMTYPE AMBER PARM_FILE_NAME MQAE.prmtop - EI_SCALE14 1.0 VDW_SCALE14 1.0 &SPLINE EMAX_SPLINE 1.0E14 @@ -75,55 +56,68 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE SPME ALPHA .40 + EWALD_TYPE SPME GMAX 80 &END EWALD &END POISSON &END MM - - + &QMMM ! This defines the QS cell in the QMMM calc + ECOUPL GAUSS + USE_GEEP_LIB 15 + &CELL + ABC 13.79565 17.3825 10.76061 + PERIODIC XYZ + &END CELL + &PERIODIC # apply periodic potential + #turn on/off coupling/recoupling of the QM multipole + &MULTIPOLE ON + &END MULTIPOLE + &END PERIODIC + &QM_KIND O + MM_INDEX 1 3 28 + &END QM_KIND + &QM_KIND N + MM_INDEX 14 + &END QM_KIND + &QM_KIND C + MM_INDEX 2 4 7 11 15 17 19 21 22 23 25 27 29 33 + &END QM_KIND + &QM_KIND H + MM_INDEX 5 6 8 9 10 12 13 16 18 20 24 26 30 31 32 34 + &END QM_KIND + &END QMMM &SUBSYS &CELL ABC 41.751 41.751 41.751 - PERIODIC XYZ ALPHA_BETA_GAMMA 90 90 90 + PERIODIC XYZ &END CELL - &TOPOLOGY ! Section used to center the atomic coordinates in the given box. Useful for big molecules + &KIND H + BASIS_SET DZVP-MOLOPT-GTH + ELEMENT H + POTENTIAL GTH-BLYP-q1 + &END KIND + &KIND C + BASIS_SET DZVP-MOLOPT-GTH + ELEMENT C + POTENTIAL GTH-BLYP-q4 + &END KIND + &KIND O + BASIS_SET DZVP-MOLOPT-GTH + ELEMENT O + POTENTIAL GTH-BLYP-q6 + &END KIND + &KIND N + BASIS_SET DZVP-MOLOPT-GTH + ELEMENT N + POTENTIAL GTH-BLYP-q5 + &END KIND + &TOPOLOGY ! Section used to center the atomic coordinates in the given box. Useful for big molecules CONN_FILE_FORMAT AMBER CONN_FILE_NAME MQAE.prmtop COORD_FILE_FORMAT PDB COORD_FILE_NAME MQAE.pdb &END TOPOLOGY - &KIND H - ELEMENT H - BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-BLYP-q1 - &END KIND - &KIND C - ELEMENT C - BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-BLYP-q4 - &END KIND - &KIND O - ELEMENT O - BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-BLYP-q6 - &END KIND - &KIND N - ELEMENT N - BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-BLYP-q5 - &END KIND - &END SUBSYS - + &END SUBSYS &END FORCE_EVAL - -&MOTION - &MD - ENSEMBLE NVE - STEPS 5 - TEMPERATURE 300 - TIMESTEP 1 - &END MD -&END MOTION diff --git a/benchmarks/QMMM_MQAE/MQAE_single_node.inp b/benchmarks/QMMM_MQAE/MQAE_single_node.inp index 72391e4497..073c373232 100644 --- a/benchmarks/QMMM_MQAE/MQAE_single_node.inp +++ b/benchmarks/QMMM_MQAE/MQAE_single_node.inp @@ -1,72 +1,53 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT MQAE_single_node RUN_TYPE MD - PRINT_LEVEL LOW &END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 5 + TEMPERATURE 300 + TIMESTEP 1 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM - &DFT + BASIS_SET_FILE_NAME BASIS_MOLOPT CHARGE 1 MULTIPLICITY 1 - BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME POTENTIAL - + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 300 COMMENSURATE + CUTOFF 300 &END MGRID - &SCF ! Parameters controlling the convergence of the scf. This section should not be changed. - SCF_GUESS RESTART + &QS + EPS_DEFAULT 1.0E-10 + METHOD GPW + &END QS + &SCF ! Parameters controlling the convergence of the scf. This section should not be changed. EPS_SCF 1.0E-5 MAX_SCF 100 - &OT T - MINIMIZER DIIS - STEPSIZE 1.4999999999999999E-01 - PRECONDITIONER FULL_ALL + SCF_GUESS RESTART + &OT T + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + STEPSIZE 1.4999999999999999E-01 &END OT &END SCF - &XC ! Parameters needed to compute the electronic exchange potential + &XC ! Parameters needed to compute the electronic exchange potential &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &END XC - &QS - METHOD GPW - EPS_DEFAULT 1.0E-10 - &END QS &END DFT - - &QMMM ! This defines the QS cell in the QMMM calc - &CELL - ABC 13.79565 17.3825 10.76061 - PERIODIC XYZ - &END CELL - ECOUPL GAUSS - USE_GEEP_LIB 15 - &PERIODIC # apply periodic potential - #turn on/off coupling/recoupling of the QM multipole - &MULTIPOLE ON - &END - &END PERIODIC - &QM_KIND O - MM_INDEX 1 3 28 - &END QM_KIND - &QM_KIND N - MM_INDEX 14 - &END QM_KIND - &QM_KIND C - MM_INDEX 2 4 7 11 15 17 19 21 22 23 25 27 29 33 - &END QM_KIND - &QM_KIND H - MM_INDEX 5 6 8 9 10 12 13 16 18 20 24 26 30 31 32 34 - &END QM_KIND - &END QMMM - &MM + &MM &FORCEFIELD + EI_SCALE14 1.0 PARMTYPE AMBER PARM_FILE_NAME MQAE.prmtop - EI_SCALE14 1.0 VDW_SCALE14 1.0 &SPLINE EMAX_SPLINE 1.0E8 @@ -75,55 +56,68 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE SPME ALPHA .40 + EWALD_TYPE SPME GMAX 80 &END EWALD &END POISSON &END MM - - + &QMMM ! This defines the QS cell in the QMMM calc + ECOUPL GAUSS + USE_GEEP_LIB 15 + &CELL + ABC 13.79565 17.3825 10.76061 + PERIODIC XYZ + &END CELL + &PERIODIC # apply periodic potential + #turn on/off coupling/recoupling of the QM multipole + &MULTIPOLE ON + &END MULTIPOLE + &END PERIODIC + &QM_KIND O + MM_INDEX 1 3 28 + &END QM_KIND + &QM_KIND N + MM_INDEX 14 + &END QM_KIND + &QM_KIND C + MM_INDEX 2 4 7 11 15 17 19 21 22 23 25 27 29 33 + &END QM_KIND + &QM_KIND H + MM_INDEX 5 6 8 9 10 12 13 16 18 20 24 26 30 31 32 34 + &END QM_KIND + &END QMMM &SUBSYS &CELL ABC 41.751 41.751 41.751 - PERIODIC XYZ ALPHA_BETA_GAMMA 90 90 90 + PERIODIC XYZ &END CELL - &TOPOLOGY ! Section used to center the atomic coordinates in the given box. Useful for big molecules + &KIND H + BASIS_SET DZVP-MOLOPT-GTH + ELEMENT H + POTENTIAL GTH-BLYP-q1 + &END KIND + &KIND C + BASIS_SET DZVP-MOLOPT-GTH + ELEMENT C + POTENTIAL GTH-BLYP-q4 + &END KIND + &KIND O + BASIS_SET DZVP-MOLOPT-GTH + ELEMENT O + POTENTIAL GTH-BLYP-q6 + &END KIND + &KIND N + BASIS_SET DZVP-MOLOPT-GTH + ELEMENT N + POTENTIAL GTH-BLYP-q5 + &END KIND + &TOPOLOGY ! Section used to center the atomic coordinates in the given box. Useful for big molecules CONN_FILE_FORMAT AMBER CONN_FILE_NAME MQAE.prmtop COORD_FILE_FORMAT PDB COORD_FILE_NAME MQAE.pdb &END TOPOLOGY - &KIND H - ELEMENT H - BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-BLYP-q1 - &END KIND - &KIND C - ELEMENT C - BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-BLYP-q4 - &END KIND - &KIND O - ELEMENT O - BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-BLYP-q6 - &END KIND - &KIND N - ELEMENT N - BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-BLYP-q5 - &END KIND - &END SUBSYS - + &END SUBSYS &END FORCE_EVAL - -&MOTION - &MD - ENSEMBLE NVE - STEPS 5 - TEMPERATURE 300 - TIMESTEP 1 - &END MD -&END MOTION diff --git a/benchmarks/QS/00512_H2O/H2O-512_md.inp b/benchmarks/QS/00512_H2O/H2O-512_md.inp index accf9a7048..794e04f37f 100644 --- a/benchmarks/QS/00512_H2O/H2O-512_md.inp +++ b/benchmarks/QS/00512_H2O/H2O-512_md.inp @@ -9,8 +9,8 @@ &MD ENSEMBLE NVE STEPS 4 - TIMESTEP 0.5 TEMPERATURE 300.0 + TIMESTEP 0.5 &END MD &END MOTION diff --git a/benchmarks/QS/H2O-1024.inp b/benchmarks/QS/H2O-1024.inp index 1554b7667a..2fe893a91b 100644 --- a/benchmarks/QS/H2O-1024.inp +++ b/benchmarks/QS/H2O-1024.inp @@ -1,16 +1,16 @@ &GLOBAL + EPS_CHECK_DIAG 1.0E-12 + PRINT_LEVEL LOW PROJECT H2O-1024 RUN_TYPE MD - PRINT_LEVEL LOW - EPS_CHECK_DIAG 1.0E-12 &END GLOBAL &MOTION &MD ENSEMBLE NVE STEPS 10 - TIMESTEP 0.5 TEMPERATURE 300.0 + TIMESTEP 0.5 &END MD &END MOTION @@ -25,8 +25,8 @@ &END MGRID &QS EPS_DEFAULT 1.0E-12 - WF_INTERPOLATION PS EXTRAPOLATION_ORDER 3 + WF_INTERPOLATION PS &END QS &SCF IGNORE_CONVERGENCE_FAILURE @@ -36,8 +36,8 @@ &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT # SCF_GUESS RESTART # EPS_SCF 1.0E-7 &END SCF diff --git a/benchmarks/QS/H2O-128.inp b/benchmarks/QS/H2O-128.inp index 78f672cdcb..93402bcbd6 100644 --- a/benchmarks/QS/H2O-128.inp +++ b/benchmarks/QS/H2O-128.inp @@ -1,16 +1,16 @@ &GLOBAL + EPS_CHECK_DIAG 1.0E-12 + PRINT_LEVEL LOW PROJECT H2O-128 RUN_TYPE MD - PRINT_LEVEL LOW - EPS_CHECK_DIAG 1.0E-12 &END GLOBAL &MOTION &MD ENSEMBLE NVE STEPS 10 - TIMESTEP 0.5 TEMPERATURE 300.0 + TIMESTEP 0.5 &END MD &END MOTION @@ -25,8 +25,8 @@ &END MGRID &QS EPS_DEFAULT 1.0E-12 - WF_INTERPOLATION PS EXTRAPOLATION_ORDER 3 + WF_INTERPOLATION PS &END QS &SCF IGNORE_CONVERGENCE_FAILURE @@ -38,8 +38,8 @@ # EPS_SCF 1.0E-7 &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL Pade diff --git a/benchmarks/QS/H2O-128_nonortho.inp b/benchmarks/QS/H2O-128_nonortho.inp index e2c11aaed1..b6458e17ec 100644 --- a/benchmarks/QS/H2O-128_nonortho.inp +++ b/benchmarks/QS/H2O-128_nonortho.inp @@ -1,16 +1,16 @@ &GLOBAL + EPS_CHECK_DIAG 1.0E-12 + PRINT_LEVEL LOW PROJECT H2O-128_nonortho RUN_TYPE MD - PRINT_LEVEL LOW - EPS_CHECK_DIAG 1.0E-12 &END GLOBAL &MOTION &MD ENSEMBLE NVE STEPS 10 - TIMESTEP 0.5 TEMPERATURE 300.0 + TIMESTEP 0.5 &END MD &END MOTION @@ -25,8 +25,8 @@ &END MGRID &QS EPS_DEFAULT 1.0E-12 - WF_INTERPOLATION PS EXTRAPOLATION_ORDER 3 + WF_INTERPOLATION PS &END QS &SCF IGNORE_CONVERGENCE_FAILURE @@ -38,8 +38,8 @@ # EPS_SCF 1.0E-7 &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL Pade diff --git a/benchmarks/QS/H2O-2048.inp b/benchmarks/QS/H2O-2048.inp index 49e4ac0ce3..262223f333 100644 --- a/benchmarks/QS/H2O-2048.inp +++ b/benchmarks/QS/H2O-2048.inp @@ -1,16 +1,16 @@ &GLOBAL + EPS_CHECK_DIAG 1.0E-12 + PRINT_LEVEL LOW PROJECT H2O-2048 RUN_TYPE MD - PRINT_LEVEL LOW - EPS_CHECK_DIAG 1.0E-12 &END GLOBAL &MOTION &MD ENSEMBLE NVE STEPS 10 - TIMESTEP 0.5 TEMPERATURE 300.0 + TIMESTEP 0.5 &END MD &END MOTION @@ -25,8 +25,8 @@ &END MGRID &QS EPS_DEFAULT 1.0E-12 - WF_INTERPOLATION PS EXTRAPOLATION_ORDER 3 + WF_INTERPOLATION PS &END QS &SCF IGNORE_CONVERGENCE_FAILURE @@ -36,8 +36,8 @@ &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT # SCF_GUESS RESTART # EPS_SCF 1.0E-7 &END SCF diff --git a/benchmarks/QS/H2O-256.inp b/benchmarks/QS/H2O-256.inp index ddd40e115e..40ef1b5ab0 100644 --- a/benchmarks/QS/H2O-256.inp +++ b/benchmarks/QS/H2O-256.inp @@ -1,16 +1,16 @@ &GLOBAL + EPS_CHECK_DIAG 1.0E-12 + PRINT_LEVEL LOW PROJECT H2O-256 RUN_TYPE MD - PRINT_LEVEL LOW - EPS_CHECK_DIAG 1.0E-12 &END GLOBAL &MOTION &MD ENSEMBLE NVE STEPS 10 - TIMESTEP 0.5 TEMPERATURE 300.0 + TIMESTEP 0.5 &END MD &END MOTION @@ -25,8 +25,8 @@ &END MGRID &QS EPS_DEFAULT 1.0E-12 - WF_INTERPOLATION PS EXTRAPOLATION_ORDER 3 + WF_INTERPOLATION PS &END QS &SCF IGNORE_CONVERGENCE_FAILURE @@ -38,8 +38,8 @@ # EPS_SCF 1.0E-7 &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL Pade diff --git a/benchmarks/QS/H2O-32.inp b/benchmarks/QS/H2O-32.inp index 4be2a727b1..c098e6fa49 100644 --- a/benchmarks/QS/H2O-32.inp +++ b/benchmarks/QS/H2O-32.inp @@ -1,16 +1,16 @@ &GLOBAL + EPS_CHECK_DIAG 1.0E-12 + PRINT_LEVEL LOW PROJECT H2O-32 RUN_TYPE MD - PRINT_LEVEL LOW - EPS_CHECK_DIAG 1.0E-12 &END GLOBAL &MOTION &MD ENSEMBLE NVE STEPS 10 - TIMESTEP 0.5 TEMPERATURE 300.0 + TIMESTEP 0.5 &END MD &END MOTION @@ -25,8 +25,8 @@ &END MGRID &QS EPS_DEFAULT 1.0E-12 - WF_INTERPOLATION PS EXTRAPOLATION_ORDER 3 + WF_INTERPOLATION PS &END QS &SCF IGNORE_CONVERGENCE_FAILURE @@ -38,8 +38,8 @@ # EPS_SCF 1.0E-7 &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL Pade diff --git a/benchmarks/QS/H2O-32_nonortho.inp b/benchmarks/QS/H2O-32_nonortho.inp index 6d1fe2a1e8..93225269be 100644 --- a/benchmarks/QS/H2O-32_nonortho.inp +++ b/benchmarks/QS/H2O-32_nonortho.inp @@ -1,16 +1,16 @@ &GLOBAL + EPS_CHECK_DIAG 1.0E-12 + PRINT_LEVEL LOW PROJECT H2O-32_nonortho RUN_TYPE MD - PRINT_LEVEL LOW - EPS_CHECK_DIAG 1.0E-12 &END GLOBAL &MOTION &MD ENSEMBLE NVE STEPS 10 - TIMESTEP 0.5 TEMPERATURE 300.0 + TIMESTEP 0.5 &END MD &END MOTION @@ -25,8 +25,8 @@ &END MGRID &QS EPS_DEFAULT 1.0E-12 - WF_INTERPOLATION PS EXTRAPOLATION_ORDER 3 + WF_INTERPOLATION PS &END QS &SCF IGNORE_CONVERGENCE_FAILURE @@ -38,8 +38,8 @@ # EPS_SCF 1.0E-7 &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL Pade diff --git a/benchmarks/QS/H2O-4096.inp b/benchmarks/QS/H2O-4096.inp index cb71e7fb33..18ea537450 100644 --- a/benchmarks/QS/H2O-4096.inp +++ b/benchmarks/QS/H2O-4096.inp @@ -1,16 +1,16 @@ &GLOBAL + EPS_CHECK_DIAG 1.0E-12 + PRINT_LEVEL LOW PROJECT H2O-4096 RUN_TYPE MD - PRINT_LEVEL LOW - EPS_CHECK_DIAG 1.0E-12 &END GLOBAL &MOTION &MD ENSEMBLE NVE STEPS 10 - TIMESTEP 0.5 TEMPERATURE 300.0 + TIMESTEP 0.5 &END MD &END MOTION @@ -25,8 +25,8 @@ &END MGRID &QS EPS_DEFAULT 1.0E-12 - WF_INTERPOLATION PS EXTRAPOLATION_ORDER 3 + WF_INTERPOLATION PS &END QS &SCF IGNORE_CONVERGENCE_FAILURE @@ -38,8 +38,8 @@ # EPS_SCF 1.0E-7 &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL Pade diff --git a/benchmarks/QS/H2O-512.inp b/benchmarks/QS/H2O-512.inp index b02937465b..2b61b25490 100644 --- a/benchmarks/QS/H2O-512.inp +++ b/benchmarks/QS/H2O-512.inp @@ -1,16 +1,16 @@ &GLOBAL + EPS_CHECK_DIAG 1.0E-12 + PRINT_LEVEL LOW PROJECT H2O-512 RUN_TYPE MD - PRINT_LEVEL LOW - EPS_CHECK_DIAG 1.0E-12 &END GLOBAL &MOTION &MD ENSEMBLE NVE STEPS 10 - TIMESTEP 0.5 TEMPERATURE 300.0 + TIMESTEP 0.5 &END MD &END MOTION @@ -25,8 +25,8 @@ &END MGRID &QS EPS_DEFAULT 1.0E-12 - WF_INTERPOLATION PS EXTRAPOLATION_ORDER 3 + WF_INTERPOLATION PS &END QS &SCF IGNORE_CONVERGENCE_FAILURE @@ -36,8 +36,8 @@ &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT # SCF_GUESS RESTART # EPS_SCF 1.0E-7 &END SCF diff --git a/benchmarks/QS/H2O-64.inp b/benchmarks/QS/H2O-64.inp index f338c88e56..cd1da590d5 100644 --- a/benchmarks/QS/H2O-64.inp +++ b/benchmarks/QS/H2O-64.inp @@ -1,16 +1,16 @@ &GLOBAL + EPS_CHECK_DIAG 1.0E-12 + PRINT_LEVEL LOW PROJECT H2O-64 RUN_TYPE MD - PRINT_LEVEL LOW - EPS_CHECK_DIAG 1.0E-12 &END GLOBAL &MOTION &MD ENSEMBLE NVE STEPS 10 - TIMESTEP 0.5 TEMPERATURE 300.0 + TIMESTEP 0.5 &END MD &END MOTION @@ -25,8 +25,8 @@ &END MGRID &QS EPS_DEFAULT 1.0E-12 - WF_INTERPOLATION PS EXTRAPOLATION_ORDER 3 + WF_INTERPOLATION PS &END QS &SCF IGNORE_CONVERGENCE_FAILURE @@ -36,8 +36,8 @@ &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT # SCF_GUESS RESTART # EPS_SCF 1.0E-7 &END SCF diff --git a/benchmarks/QS/H2O-64_nonortho.inp b/benchmarks/QS/H2O-64_nonortho.inp index 8a919236cf..c2f2f8eb59 100644 --- a/benchmarks/QS/H2O-64_nonortho.inp +++ b/benchmarks/QS/H2O-64_nonortho.inp @@ -1,16 +1,16 @@ &GLOBAL + EPS_CHECK_DIAG 1.0E-12 + PRINT_LEVEL LOW PROJECT H2O-64_nonortho RUN_TYPE MD - PRINT_LEVEL LOW - EPS_CHECK_DIAG 1.0E-12 &END GLOBAL &MOTION &MD ENSEMBLE NVE STEPS 10 - TIMESTEP 0.5 TEMPERATURE 300.0 + TIMESTEP 0.5 &END MD &END MOTION @@ -25,8 +25,8 @@ &END MGRID &QS EPS_DEFAULT 1.0E-12 - WF_INTERPOLATION PS EXTRAPOLATION_ORDER 3 + WF_INTERPOLATION PS &END QS &SCF IGNORE_CONVERGENCE_FAILURE @@ -36,8 +36,8 @@ &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT # SCF_GUESS RESTART # EPS_SCF 1.0E-7 &END SCF diff --git a/benchmarks/QS/H2O-8192.inp b/benchmarks/QS/H2O-8192.inp index 11d146941f..599eb6d36a 100644 --- a/benchmarks/QS/H2O-8192.inp +++ b/benchmarks/QS/H2O-8192.inp @@ -1,16 +1,16 @@ &GLOBAL + EPS_CHECK_DIAG 1.0E-12 + PRINT_LEVEL LOW PROJECT H2O-8192 RUN_TYPE MD - PRINT_LEVEL LOW - EPS_CHECK_DIAG 1.0E-12 &END GLOBAL &MOTION &MD ENSEMBLE NVE STEPS 10 - TIMESTEP 0.5 TEMPERATURE 300.0 + TIMESTEP 0.5 &END MD &END MOTION @@ -25,8 +25,8 @@ &END MGRID &QS EPS_DEFAULT 1.0E-12 - WF_INTERPOLATION PS EXTRAPOLATION_ORDER 3 + WF_INTERPOLATION PS &END QS &SCF IGNORE_CONVERGENCE_FAILURE @@ -36,8 +36,8 @@ &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT # SCF_GUESS RESTART # EPS_SCF 1.0E-7 &END SCF diff --git a/benchmarks/QS_DM_LS/H2O-dft-ls.NREP2.inp b/benchmarks/QS_DM_LS/H2O-dft-ls.NREP2.inp index 26c4997a81..50c5a32086 100644 --- a/benchmarks/QS_DM_LS/H2O-dft-ls.NREP2.inp +++ b/benchmarks/QS_DM_LS/H2O-dft-ls.NREP2.inp @@ -6,152 +6,149 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL - &PRINT - &MULLIKEN OFF - &END MULLIKEN - &END PRINT + &LS_SCF + EPS_FILTER 1.0E-6 + EPS_SCF 1.0E-6 + MATRIX_CLUSTER_TYPE MOLECULAR + MAX_SCF 2 + MIXING_FRACTION 0.45 + MU 0.15 + PERFORM_MU_SCAN OFF + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER MOLECULAR + &END LS_SCF &MGRID CUTOFF 300 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS EPS_DEFAULT 1.0E-10 LS_SCF &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 2 - EPS_FILTER 1.0E-6 - EPS_SCF 1.0E-6 - MU 0.15 - MIXING_FRACTION 0.45 - PURIFICATION_METHOD TRS4 - S_PRECONDITIONER MOLECULAR - MATRIX_CLUSTER_TYPE MOLECULAR - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - &END &SCF - MAX_SCF 30 - EPS_SCF 1.0E-7 - &END + EPS_SCF 1.0E-7 + MAX_SCF 30 + &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O - O 1.251703 2.406261 7.769908 H2O - H 0.554129 2.982634 8.082024 H2O - H 1.771257 2.954779 7.182181 H2O - O 1.596302 6.920128 0.656695 H2O - H 2.112148 6.126321 0.798136 H2O - H 1.776389 7.463264 1.424030 H2O - O 2.957518 3.771868 1.877387 H2O - H 3.754249 3.824017 1.349436 H2O - H 3.010580 4.524142 2.466878 H2O - O 0.228972 5.884026 6.532308 H2O - H 0.939475 5.243834 6.571945 H2O - H 0.515723 6.520548 5.877445 H2O - O 9.023431 6.119654 0.092451 H2O - H 9.852960 6.490366 0.393593 H2O - H 8.556008 6.860063 -0.294256 H2O - O 7.256289 8.493641 5.772041 H2O - H 7.886607 7.941321 6.234506 H2O - H 7.793855 9.141028 5.315813 H2O - O 5.090422 9.467016 0.743177 H2O - H 4.467366 9.971162 0.219851 H2O - H 5.758685 10.102795 0.998994 H2O - O 6.330888 7.363471 3.747750 H2O - H 6.652693 7.917443 3.036562 H2O - H 6.711966 7.743594 4.539279 H2O - O 7.763819 8.349367 9.279457 H2O - H 7.751955 8.745180 10.150905 H2O - H 7.829208 9.092212 8.679343 H2O - O 8.280798 3.837153 5.799282 H2O - H 8.312540 3.218330 6.528858 H2O - H 8.508855 4.680699 6.189990 H2O - O 8.878250 2.025797 1.664102 H2O - H 9.742249 1.704975 1.922581 H2O - H 8.799060 2.876412 2.095861 H2O - O 9.160372 0.285100 6.871004 H2O - H 9.505360 1.161677 6.701213 H2O - H 9.920117 -0.219794 7.161006 H2O - O 4.962043 4.134437 0.173376 H2O - H 4.749903 4.186003 -0.758595 H2O - H 5.248010 5.018415 0.403676 H2O - O 2.802896 8.690383 2.435952 H2O - H 3.576065 9.078451 2.026264 H2O - H 2.720238 9.146974 3.273164 H2O - O 9.123223 3.549232 8.876721 H2O - H 9.085561 4.493058 9.031660 H2O - H 9.215391 3.166305 9.749133 H2O - O 1.453702 1.402538 2.358278 H2O - H 1.999705 2.060411 1.927796 H2O - H 1.824184 0.564565 2.081195 H2O - O 6.536550 1.146790 7.609732 H2O - H 7.430334 0.849764 7.438978 H2O - H 6.576029 1.537017 8.482885 H2O - O 2.766709 0.881503 9.544263 H2O - H 2.415851 1.576460 8.987338 H2O - H 2.276957 0.099537 9.289499 H2O - O 0.856426 2.075964 5.010625 H2O - H 1.160987 1.818023 4.140602 H2O - H 0.350256 2.874437 4.860741 H2O - O 6.386036 1.918950 0.242690 H2O - H 5.768804 2.638450 0.375264 H2O - H 7.221823 2.257514 0.563730 H2O - O 2.733023 4.452756 5.850203 H2O - H 3.260797 5.243390 5.962382 H2O - H 3.347848 3.732214 5.988196 H2O - O 4.600039 9.254314 6.575944 H2O - H 5.328688 9.073059 5.982269 H2O - H 5.007063 9.672150 7.334875 H2O - O 3.665373 6.210561 3.158420 H2O - H 4.566850 6.413356 3.408312 H2O - H 3.273115 7.061666 2.963521 H2O - O 3.371648 6.925594 7.476036 H2O - H 3.878372 7.435003 6.843607 H2O - H 3.884673 6.966316 8.283117 H2O - O 5.287920 3.270653 6.155080 H2O - H 5.918240 3.116802 5.451335 H2O - H 5.355924 2.495093 6.711958 H2O - O 5.225237 6.959594 9.582991 H2O - H 5.071858 7.687254 10.185667 H2O - H 6.106394 7.112302 9.241707 H2O - O 0.846293 5.595877 3.820630 H2O - H 1.637363 5.184910 4.169264 H2O - H 0.427645 4.908936 3.301903 H2O - O 9.785620 8.164617 3.657879 H2O - H 9.971698 7.227076 3.709104 H2O - H 10.647901 8.579244 3.629806 H2O - O 8.509982 4.430362 2.679946 H2O - H 8.046808 5.126383 2.213838 H2O - H 7.995317 4.290074 3.474723 H2O - O 1.337625 8.580920 8.272484 H2O - H 1.872601 7.864672 7.930401 H2O - H 0.837635 8.186808 8.987268 H2O - O 8.054437 9.221335 1.991376 H2O - H 8.314696 10.115534 2.212519 H2O - H 8.687134 8.667252 2.448452 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O + O 1.251703 2.406261 7.769908 H2O + H 0.554129 2.982634 8.082024 H2O + H 1.771257 2.954779 7.182181 H2O + O 1.596302 6.920128 0.656695 H2O + H 2.112148 6.126321 0.798136 H2O + H 1.776389 7.463264 1.424030 H2O + O 2.957518 3.771868 1.877387 H2O + H 3.754249 3.824017 1.349436 H2O + H 3.010580 4.524142 2.466878 H2O + O 0.228972 5.884026 6.532308 H2O + H 0.939475 5.243834 6.571945 H2O + H 0.515723 6.520548 5.877445 H2O + O 9.023431 6.119654 0.092451 H2O + H 9.852960 6.490366 0.393593 H2O + H 8.556008 6.860063 -0.294256 H2O + O 7.256289 8.493641 5.772041 H2O + H 7.886607 7.941321 6.234506 H2O + H 7.793855 9.141028 5.315813 H2O + O 5.090422 9.467016 0.743177 H2O + H 4.467366 9.971162 0.219851 H2O + H 5.758685 10.102795 0.998994 H2O + O 6.330888 7.363471 3.747750 H2O + H 6.652693 7.917443 3.036562 H2O + H 6.711966 7.743594 4.539279 H2O + O 7.763819 8.349367 9.279457 H2O + H 7.751955 8.745180 10.150905 H2O + H 7.829208 9.092212 8.679343 H2O + O 8.280798 3.837153 5.799282 H2O + H 8.312540 3.218330 6.528858 H2O + H 8.508855 4.680699 6.189990 H2O + O 8.878250 2.025797 1.664102 H2O + H 9.742249 1.704975 1.922581 H2O + H 8.799060 2.876412 2.095861 H2O + O 9.160372 0.285100 6.871004 H2O + H 9.505360 1.161677 6.701213 H2O + H 9.920117 -0.219794 7.161006 H2O + O 4.962043 4.134437 0.173376 H2O + H 4.749903 4.186003 -0.758595 H2O + H 5.248010 5.018415 0.403676 H2O + O 2.802896 8.690383 2.435952 H2O + H 3.576065 9.078451 2.026264 H2O + H 2.720238 9.146974 3.273164 H2O + O 9.123223 3.549232 8.876721 H2O + H 9.085561 4.493058 9.031660 H2O + H 9.215391 3.166305 9.749133 H2O + O 1.453702 1.402538 2.358278 H2O + H 1.999705 2.060411 1.927796 H2O + H 1.824184 0.564565 2.081195 H2O + O 6.536550 1.146790 7.609732 H2O + H 7.430334 0.849764 7.438978 H2O + H 6.576029 1.537017 8.482885 H2O + O 2.766709 0.881503 9.544263 H2O + H 2.415851 1.576460 8.987338 H2O + H 2.276957 0.099537 9.289499 H2O + O 0.856426 2.075964 5.010625 H2O + H 1.160987 1.818023 4.140602 H2O + H 0.350256 2.874437 4.860741 H2O + O 6.386036 1.918950 0.242690 H2O + H 5.768804 2.638450 0.375264 H2O + H 7.221823 2.257514 0.563730 H2O + O 2.733023 4.452756 5.850203 H2O + H 3.260797 5.243390 5.962382 H2O + H 3.347848 3.732214 5.988196 H2O + O 4.600039 9.254314 6.575944 H2O + H 5.328688 9.073059 5.982269 H2O + H 5.007063 9.672150 7.334875 H2O + O 3.665373 6.210561 3.158420 H2O + H 4.566850 6.413356 3.408312 H2O + H 3.273115 7.061666 2.963521 H2O + O 3.371648 6.925594 7.476036 H2O + H 3.878372 7.435003 6.843607 H2O + H 3.884673 6.966316 8.283117 H2O + O 5.287920 3.270653 6.155080 H2O + H 5.918240 3.116802 5.451335 H2O + H 5.355924 2.495093 6.711958 H2O + O 5.225237 6.959594 9.582991 H2O + H 5.071858 7.687254 10.185667 H2O + H 6.106394 7.112302 9.241707 H2O + O 0.846293 5.595877 3.820630 H2O + H 1.637363 5.184910 4.169264 H2O + H 0.427645 4.908936 3.301903 H2O + O 9.785620 8.164617 3.657879 H2O + H 9.971698 7.227076 3.709104 H2O + H 10.647901 8.579244 3.629806 H2O + O 8.509982 4.430362 2.679946 H2O + H 8.046808 5.126383 2.213838 H2O + H 7.995317 4.290074 3.474723 H2O + O 1.337625 8.580920 8.272484 H2O + H 1.872601 7.864672 7.930401 H2O + H 0.837635 8.186808 8.987268 H2O + O 8.054437 9.221335 1.991376 H2O + H 8.314696 10.115534 2.212519 H2O + H 8.687134 8.667252 2.448452 H2O &END COORD &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH @@ -163,17 +160,21 @@ &END KIND &PRINT &ATOMIC_COORDINATES OFF - &END + &END ATOMIC_COORDINATES &MOLECULES OFF - &END - &END + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + EXTENDED_FFT_LENGTHS + PRINT_LEVEL MEDIUM PROJECT H2O RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - EXTENDED_FFT_LENGTHS -! TRACE -! TRACE_MAX 10000 + ! TRACE + ! TRACE_MAX 10000 &END GLOBAL diff --git a/benchmarks/QS_DM_LS/H2O-dft-ls.NREP4.inp b/benchmarks/QS_DM_LS/H2O-dft-ls.NREP4.inp index df894de829..d3f65c01ca 100644 --- a/benchmarks/QS_DM_LS/H2O-dft-ls.NREP4.inp +++ b/benchmarks/QS_DM_LS/H2O-dft-ls.NREP4.inp @@ -6,152 +6,149 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL - &PRINT - &MULLIKEN OFF - &END MULLIKEN - &END PRINT + &LS_SCF + EPS_FILTER 1.0E-6 + EPS_SCF 1.0E-6 + MATRIX_CLUSTER_TYPE MOLECULAR + MAX_SCF 2 + MIXING_FRACTION 0.45 + MU 0.15 + PERFORM_MU_SCAN OFF + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER MOLECULAR + &END LS_SCF &MGRID CUTOFF 300 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS EPS_DEFAULT 1.0E-10 LS_SCF &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 2 - EPS_FILTER 1.0E-6 - EPS_SCF 1.0E-6 - MU 0.15 - MIXING_FRACTION 0.45 - PURIFICATION_METHOD TRS4 - S_PRECONDITIONER MOLECULAR - MATRIX_CLUSTER_TYPE MOLECULAR - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - &END &SCF - MAX_SCF 30 - EPS_SCF 1.0E-7 - &END + EPS_SCF 1.0E-7 + MAX_SCF 30 + &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O - O 1.251703 2.406261 7.769908 H2O - H 0.554129 2.982634 8.082024 H2O - H 1.771257 2.954779 7.182181 H2O - O 1.596302 6.920128 0.656695 H2O - H 2.112148 6.126321 0.798136 H2O - H 1.776389 7.463264 1.424030 H2O - O 2.957518 3.771868 1.877387 H2O - H 3.754249 3.824017 1.349436 H2O - H 3.010580 4.524142 2.466878 H2O - O 0.228972 5.884026 6.532308 H2O - H 0.939475 5.243834 6.571945 H2O - H 0.515723 6.520548 5.877445 H2O - O 9.023431 6.119654 0.092451 H2O - H 9.852960 6.490366 0.393593 H2O - H 8.556008 6.860063 -0.294256 H2O - O 7.256289 8.493641 5.772041 H2O - H 7.886607 7.941321 6.234506 H2O - H 7.793855 9.141028 5.315813 H2O - O 5.090422 9.467016 0.743177 H2O - H 4.467366 9.971162 0.219851 H2O - H 5.758685 10.102795 0.998994 H2O - O 6.330888 7.363471 3.747750 H2O - H 6.652693 7.917443 3.036562 H2O - H 6.711966 7.743594 4.539279 H2O - O 7.763819 8.349367 9.279457 H2O - H 7.751955 8.745180 10.150905 H2O - H 7.829208 9.092212 8.679343 H2O - O 8.280798 3.837153 5.799282 H2O - H 8.312540 3.218330 6.528858 H2O - H 8.508855 4.680699 6.189990 H2O - O 8.878250 2.025797 1.664102 H2O - H 9.742249 1.704975 1.922581 H2O - H 8.799060 2.876412 2.095861 H2O - O 9.160372 0.285100 6.871004 H2O - H 9.505360 1.161677 6.701213 H2O - H 9.920117 -0.219794 7.161006 H2O - O 4.962043 4.134437 0.173376 H2O - H 4.749903 4.186003 -0.758595 H2O - H 5.248010 5.018415 0.403676 H2O - O 2.802896 8.690383 2.435952 H2O - H 3.576065 9.078451 2.026264 H2O - H 2.720238 9.146974 3.273164 H2O - O 9.123223 3.549232 8.876721 H2O - H 9.085561 4.493058 9.031660 H2O - H 9.215391 3.166305 9.749133 H2O - O 1.453702 1.402538 2.358278 H2O - H 1.999705 2.060411 1.927796 H2O - H 1.824184 0.564565 2.081195 H2O - O 6.536550 1.146790 7.609732 H2O - H 7.430334 0.849764 7.438978 H2O - H 6.576029 1.537017 8.482885 H2O - O 2.766709 0.881503 9.544263 H2O - H 2.415851 1.576460 8.987338 H2O - H 2.276957 0.099537 9.289499 H2O - O 0.856426 2.075964 5.010625 H2O - H 1.160987 1.818023 4.140602 H2O - H 0.350256 2.874437 4.860741 H2O - O 6.386036 1.918950 0.242690 H2O - H 5.768804 2.638450 0.375264 H2O - H 7.221823 2.257514 0.563730 H2O - O 2.733023 4.452756 5.850203 H2O - H 3.260797 5.243390 5.962382 H2O - H 3.347848 3.732214 5.988196 H2O - O 4.600039 9.254314 6.575944 H2O - H 5.328688 9.073059 5.982269 H2O - H 5.007063 9.672150 7.334875 H2O - O 3.665373 6.210561 3.158420 H2O - H 4.566850 6.413356 3.408312 H2O - H 3.273115 7.061666 2.963521 H2O - O 3.371648 6.925594 7.476036 H2O - H 3.878372 7.435003 6.843607 H2O - H 3.884673 6.966316 8.283117 H2O - O 5.287920 3.270653 6.155080 H2O - H 5.918240 3.116802 5.451335 H2O - H 5.355924 2.495093 6.711958 H2O - O 5.225237 6.959594 9.582991 H2O - H 5.071858 7.687254 10.185667 H2O - H 6.106394 7.112302 9.241707 H2O - O 0.846293 5.595877 3.820630 H2O - H 1.637363 5.184910 4.169264 H2O - H 0.427645 4.908936 3.301903 H2O - O 9.785620 8.164617 3.657879 H2O - H 9.971698 7.227076 3.709104 H2O - H 10.647901 8.579244 3.629806 H2O - O 8.509982 4.430362 2.679946 H2O - H 8.046808 5.126383 2.213838 H2O - H 7.995317 4.290074 3.474723 H2O - O 1.337625 8.580920 8.272484 H2O - H 1.872601 7.864672 7.930401 H2O - H 0.837635 8.186808 8.987268 H2O - O 8.054437 9.221335 1.991376 H2O - H 8.314696 10.115534 2.212519 H2O - H 8.687134 8.667252 2.448452 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O + O 1.251703 2.406261 7.769908 H2O + H 0.554129 2.982634 8.082024 H2O + H 1.771257 2.954779 7.182181 H2O + O 1.596302 6.920128 0.656695 H2O + H 2.112148 6.126321 0.798136 H2O + H 1.776389 7.463264 1.424030 H2O + O 2.957518 3.771868 1.877387 H2O + H 3.754249 3.824017 1.349436 H2O + H 3.010580 4.524142 2.466878 H2O + O 0.228972 5.884026 6.532308 H2O + H 0.939475 5.243834 6.571945 H2O + H 0.515723 6.520548 5.877445 H2O + O 9.023431 6.119654 0.092451 H2O + H 9.852960 6.490366 0.393593 H2O + H 8.556008 6.860063 -0.294256 H2O + O 7.256289 8.493641 5.772041 H2O + H 7.886607 7.941321 6.234506 H2O + H 7.793855 9.141028 5.315813 H2O + O 5.090422 9.467016 0.743177 H2O + H 4.467366 9.971162 0.219851 H2O + H 5.758685 10.102795 0.998994 H2O + O 6.330888 7.363471 3.747750 H2O + H 6.652693 7.917443 3.036562 H2O + H 6.711966 7.743594 4.539279 H2O + O 7.763819 8.349367 9.279457 H2O + H 7.751955 8.745180 10.150905 H2O + H 7.829208 9.092212 8.679343 H2O + O 8.280798 3.837153 5.799282 H2O + H 8.312540 3.218330 6.528858 H2O + H 8.508855 4.680699 6.189990 H2O + O 8.878250 2.025797 1.664102 H2O + H 9.742249 1.704975 1.922581 H2O + H 8.799060 2.876412 2.095861 H2O + O 9.160372 0.285100 6.871004 H2O + H 9.505360 1.161677 6.701213 H2O + H 9.920117 -0.219794 7.161006 H2O + O 4.962043 4.134437 0.173376 H2O + H 4.749903 4.186003 -0.758595 H2O + H 5.248010 5.018415 0.403676 H2O + O 2.802896 8.690383 2.435952 H2O + H 3.576065 9.078451 2.026264 H2O + H 2.720238 9.146974 3.273164 H2O + O 9.123223 3.549232 8.876721 H2O + H 9.085561 4.493058 9.031660 H2O + H 9.215391 3.166305 9.749133 H2O + O 1.453702 1.402538 2.358278 H2O + H 1.999705 2.060411 1.927796 H2O + H 1.824184 0.564565 2.081195 H2O + O 6.536550 1.146790 7.609732 H2O + H 7.430334 0.849764 7.438978 H2O + H 6.576029 1.537017 8.482885 H2O + O 2.766709 0.881503 9.544263 H2O + H 2.415851 1.576460 8.987338 H2O + H 2.276957 0.099537 9.289499 H2O + O 0.856426 2.075964 5.010625 H2O + H 1.160987 1.818023 4.140602 H2O + H 0.350256 2.874437 4.860741 H2O + O 6.386036 1.918950 0.242690 H2O + H 5.768804 2.638450 0.375264 H2O + H 7.221823 2.257514 0.563730 H2O + O 2.733023 4.452756 5.850203 H2O + H 3.260797 5.243390 5.962382 H2O + H 3.347848 3.732214 5.988196 H2O + O 4.600039 9.254314 6.575944 H2O + H 5.328688 9.073059 5.982269 H2O + H 5.007063 9.672150 7.334875 H2O + O 3.665373 6.210561 3.158420 H2O + H 4.566850 6.413356 3.408312 H2O + H 3.273115 7.061666 2.963521 H2O + O 3.371648 6.925594 7.476036 H2O + H 3.878372 7.435003 6.843607 H2O + H 3.884673 6.966316 8.283117 H2O + O 5.287920 3.270653 6.155080 H2O + H 5.918240 3.116802 5.451335 H2O + H 5.355924 2.495093 6.711958 H2O + O 5.225237 6.959594 9.582991 H2O + H 5.071858 7.687254 10.185667 H2O + H 6.106394 7.112302 9.241707 H2O + O 0.846293 5.595877 3.820630 H2O + H 1.637363 5.184910 4.169264 H2O + H 0.427645 4.908936 3.301903 H2O + O 9.785620 8.164617 3.657879 H2O + H 9.971698 7.227076 3.709104 H2O + H 10.647901 8.579244 3.629806 H2O + O 8.509982 4.430362 2.679946 H2O + H 8.046808 5.126383 2.213838 H2O + H 7.995317 4.290074 3.474723 H2O + O 1.337625 8.580920 8.272484 H2O + H 1.872601 7.864672 7.930401 H2O + H 0.837635 8.186808 8.987268 H2O + O 8.054437 9.221335 1.991376 H2O + H 8.314696 10.115534 2.212519 H2O + H 8.687134 8.667252 2.448452 H2O &END COORD &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH @@ -163,17 +160,21 @@ &END KIND &PRINT &ATOMIC_COORDINATES OFF - &END + &END ATOMIC_COORDINATES &MOLECULES OFF - &END - &END + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + EXTENDED_FFT_LENGTHS + PRINT_LEVEL MEDIUM PROJECT H2O RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - EXTENDED_FFT_LENGTHS -! TRACE -! TRACE_MAX 10000 + ! TRACE + ! TRACE_MAX 10000 &END GLOBAL diff --git a/benchmarks/QS_DM_LS/H2O-dft-ls.inp b/benchmarks/QS_DM_LS/H2O-dft-ls.inp index b2a80e2985..91a68bf905 100644 --- a/benchmarks/QS_DM_LS/H2O-dft-ls.inp +++ b/benchmarks/QS_DM_LS/H2O-dft-ls.inp @@ -6,152 +6,149 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL - &PRINT - &MULLIKEN OFF - &END MULLIKEN - &END PRINT + &LS_SCF + EPS_FILTER 1.0E-6 + EPS_SCF 1.0E-6 + MATRIX_CLUSTER_TYPE MOLECULAR + MAX_SCF 2 + MIXING_FRACTION 0.45 + MU 0.15 + PERFORM_MU_SCAN OFF + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER MOLECULAR + &END LS_SCF &MGRID CUTOFF 300 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS EPS_DEFAULT 1.0E-10 LS_SCF &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 2 - EPS_FILTER 1.0E-6 - EPS_SCF 1.0E-6 - MU 0.15 - MIXING_FRACTION 0.45 - PURIFICATION_METHOD TRS4 - S_PRECONDITIONER MOLECULAR - MATRIX_CLUSTER_TYPE MOLECULAR - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - &END &SCF - MAX_SCF 30 - EPS_SCF 1.0E-7 - &END + EPS_SCF 1.0E-7 + MAX_SCF 30 + &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O - O 1.251703 2.406261 7.769908 H2O - H 0.554129 2.982634 8.082024 H2O - H 1.771257 2.954779 7.182181 H2O - O 1.596302 6.920128 0.656695 H2O - H 2.112148 6.126321 0.798136 H2O - H 1.776389 7.463264 1.424030 H2O - O 2.957518 3.771868 1.877387 H2O - H 3.754249 3.824017 1.349436 H2O - H 3.010580 4.524142 2.466878 H2O - O 0.228972 5.884026 6.532308 H2O - H 0.939475 5.243834 6.571945 H2O - H 0.515723 6.520548 5.877445 H2O - O 9.023431 6.119654 0.092451 H2O - H 9.852960 6.490366 0.393593 H2O - H 8.556008 6.860063 -0.294256 H2O - O 7.256289 8.493641 5.772041 H2O - H 7.886607 7.941321 6.234506 H2O - H 7.793855 9.141028 5.315813 H2O - O 5.090422 9.467016 0.743177 H2O - H 4.467366 9.971162 0.219851 H2O - H 5.758685 10.102795 0.998994 H2O - O 6.330888 7.363471 3.747750 H2O - H 6.652693 7.917443 3.036562 H2O - H 6.711966 7.743594 4.539279 H2O - O 7.763819 8.349367 9.279457 H2O - H 7.751955 8.745180 10.150905 H2O - H 7.829208 9.092212 8.679343 H2O - O 8.280798 3.837153 5.799282 H2O - H 8.312540 3.218330 6.528858 H2O - H 8.508855 4.680699 6.189990 H2O - O 8.878250 2.025797 1.664102 H2O - H 9.742249 1.704975 1.922581 H2O - H 8.799060 2.876412 2.095861 H2O - O 9.160372 0.285100 6.871004 H2O - H 9.505360 1.161677 6.701213 H2O - H 9.920117 -0.219794 7.161006 H2O - O 4.962043 4.134437 0.173376 H2O - H 4.749903 4.186003 -0.758595 H2O - H 5.248010 5.018415 0.403676 H2O - O 2.802896 8.690383 2.435952 H2O - H 3.576065 9.078451 2.026264 H2O - H 2.720238 9.146974 3.273164 H2O - O 9.123223 3.549232 8.876721 H2O - H 9.085561 4.493058 9.031660 H2O - H 9.215391 3.166305 9.749133 H2O - O 1.453702 1.402538 2.358278 H2O - H 1.999705 2.060411 1.927796 H2O - H 1.824184 0.564565 2.081195 H2O - O 6.536550 1.146790 7.609732 H2O - H 7.430334 0.849764 7.438978 H2O - H 6.576029 1.537017 8.482885 H2O - O 2.766709 0.881503 9.544263 H2O - H 2.415851 1.576460 8.987338 H2O - H 2.276957 0.099537 9.289499 H2O - O 0.856426 2.075964 5.010625 H2O - H 1.160987 1.818023 4.140602 H2O - H 0.350256 2.874437 4.860741 H2O - O 6.386036 1.918950 0.242690 H2O - H 5.768804 2.638450 0.375264 H2O - H 7.221823 2.257514 0.563730 H2O - O 2.733023 4.452756 5.850203 H2O - H 3.260797 5.243390 5.962382 H2O - H 3.347848 3.732214 5.988196 H2O - O 4.600039 9.254314 6.575944 H2O - H 5.328688 9.073059 5.982269 H2O - H 5.007063 9.672150 7.334875 H2O - O 3.665373 6.210561 3.158420 H2O - H 4.566850 6.413356 3.408312 H2O - H 3.273115 7.061666 2.963521 H2O - O 3.371648 6.925594 7.476036 H2O - H 3.878372 7.435003 6.843607 H2O - H 3.884673 6.966316 8.283117 H2O - O 5.287920 3.270653 6.155080 H2O - H 5.918240 3.116802 5.451335 H2O - H 5.355924 2.495093 6.711958 H2O - O 5.225237 6.959594 9.582991 H2O - H 5.071858 7.687254 10.185667 H2O - H 6.106394 7.112302 9.241707 H2O - O 0.846293 5.595877 3.820630 H2O - H 1.637363 5.184910 4.169264 H2O - H 0.427645 4.908936 3.301903 H2O - O 9.785620 8.164617 3.657879 H2O - H 9.971698 7.227076 3.709104 H2O - H 10.647901 8.579244 3.629806 H2O - O 8.509982 4.430362 2.679946 H2O - H 8.046808 5.126383 2.213838 H2O - H 7.995317 4.290074 3.474723 H2O - O 1.337625 8.580920 8.272484 H2O - H 1.872601 7.864672 7.930401 H2O - H 0.837635 8.186808 8.987268 H2O - O 8.054437 9.221335 1.991376 H2O - H 8.314696 10.115534 2.212519 H2O - H 8.687134 8.667252 2.448452 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O + O 1.251703 2.406261 7.769908 H2O + H 0.554129 2.982634 8.082024 H2O + H 1.771257 2.954779 7.182181 H2O + O 1.596302 6.920128 0.656695 H2O + H 2.112148 6.126321 0.798136 H2O + H 1.776389 7.463264 1.424030 H2O + O 2.957518 3.771868 1.877387 H2O + H 3.754249 3.824017 1.349436 H2O + H 3.010580 4.524142 2.466878 H2O + O 0.228972 5.884026 6.532308 H2O + H 0.939475 5.243834 6.571945 H2O + H 0.515723 6.520548 5.877445 H2O + O 9.023431 6.119654 0.092451 H2O + H 9.852960 6.490366 0.393593 H2O + H 8.556008 6.860063 -0.294256 H2O + O 7.256289 8.493641 5.772041 H2O + H 7.886607 7.941321 6.234506 H2O + H 7.793855 9.141028 5.315813 H2O + O 5.090422 9.467016 0.743177 H2O + H 4.467366 9.971162 0.219851 H2O + H 5.758685 10.102795 0.998994 H2O + O 6.330888 7.363471 3.747750 H2O + H 6.652693 7.917443 3.036562 H2O + H 6.711966 7.743594 4.539279 H2O + O 7.763819 8.349367 9.279457 H2O + H 7.751955 8.745180 10.150905 H2O + H 7.829208 9.092212 8.679343 H2O + O 8.280798 3.837153 5.799282 H2O + H 8.312540 3.218330 6.528858 H2O + H 8.508855 4.680699 6.189990 H2O + O 8.878250 2.025797 1.664102 H2O + H 9.742249 1.704975 1.922581 H2O + H 8.799060 2.876412 2.095861 H2O + O 9.160372 0.285100 6.871004 H2O + H 9.505360 1.161677 6.701213 H2O + H 9.920117 -0.219794 7.161006 H2O + O 4.962043 4.134437 0.173376 H2O + H 4.749903 4.186003 -0.758595 H2O + H 5.248010 5.018415 0.403676 H2O + O 2.802896 8.690383 2.435952 H2O + H 3.576065 9.078451 2.026264 H2O + H 2.720238 9.146974 3.273164 H2O + O 9.123223 3.549232 8.876721 H2O + H 9.085561 4.493058 9.031660 H2O + H 9.215391 3.166305 9.749133 H2O + O 1.453702 1.402538 2.358278 H2O + H 1.999705 2.060411 1.927796 H2O + H 1.824184 0.564565 2.081195 H2O + O 6.536550 1.146790 7.609732 H2O + H 7.430334 0.849764 7.438978 H2O + H 6.576029 1.537017 8.482885 H2O + O 2.766709 0.881503 9.544263 H2O + H 2.415851 1.576460 8.987338 H2O + H 2.276957 0.099537 9.289499 H2O + O 0.856426 2.075964 5.010625 H2O + H 1.160987 1.818023 4.140602 H2O + H 0.350256 2.874437 4.860741 H2O + O 6.386036 1.918950 0.242690 H2O + H 5.768804 2.638450 0.375264 H2O + H 7.221823 2.257514 0.563730 H2O + O 2.733023 4.452756 5.850203 H2O + H 3.260797 5.243390 5.962382 H2O + H 3.347848 3.732214 5.988196 H2O + O 4.600039 9.254314 6.575944 H2O + H 5.328688 9.073059 5.982269 H2O + H 5.007063 9.672150 7.334875 H2O + O 3.665373 6.210561 3.158420 H2O + H 4.566850 6.413356 3.408312 H2O + H 3.273115 7.061666 2.963521 H2O + O 3.371648 6.925594 7.476036 H2O + H 3.878372 7.435003 6.843607 H2O + H 3.884673 6.966316 8.283117 H2O + O 5.287920 3.270653 6.155080 H2O + H 5.918240 3.116802 5.451335 H2O + H 5.355924 2.495093 6.711958 H2O + O 5.225237 6.959594 9.582991 H2O + H 5.071858 7.687254 10.185667 H2O + H 6.106394 7.112302 9.241707 H2O + O 0.846293 5.595877 3.820630 H2O + H 1.637363 5.184910 4.169264 H2O + H 0.427645 4.908936 3.301903 H2O + O 9.785620 8.164617 3.657879 H2O + H 9.971698 7.227076 3.709104 H2O + H 10.647901 8.579244 3.629806 H2O + O 8.509982 4.430362 2.679946 H2O + H 8.046808 5.126383 2.213838 H2O + H 7.995317 4.290074 3.474723 H2O + O 1.337625 8.580920 8.272484 H2O + H 1.872601 7.864672 7.930401 H2O + H 0.837635 8.186808 8.987268 H2O + O 8.054437 9.221335 1.991376 H2O + H 8.314696 10.115534 2.212519 H2O + H 8.687134 8.667252 2.448452 H2O &END COORD &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH @@ -163,17 +160,21 @@ &END KIND &PRINT &ATOMIC_COORDINATES OFF - &END + &END ATOMIC_COORDINATES &MOLECULES OFF - &END - &END + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + EXTENDED_FFT_LENGTHS + PRINT_LEVEL MEDIUM PROJECT H2O RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - EXTENDED_FFT_LENGTHS -! TRACE -! TRACE_MAX 10000 + ! TRACE + ! TRACE_MAX 10000 &END GLOBAL diff --git a/benchmarks/QS_DM_LS/TiO2.inp b/benchmarks/QS_DM_LS/TiO2.inp index 42f6d851e8..da2b794a4c 100644 --- a/benchmarks/QS_DM_LS/TiO2.inp +++ b/benchmarks/QS_DM_LS/TiO2.inp @@ -1,43 +1,52 @@ +&GLOBAL + EXTENDED_FFT_LENGTHS + PRINT_LEVEL MEDIUM + PROJECT TIO2 + RUN_TYPE ENERGY + ! TRACE + ! TRACE_MAX 1000 +&END GLOBAL + &FORCE_EVAL METHOD QS &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL - &PRINT - &MULLIKEN OFF - &END MULLIKEN - &END PRINT + &LS_SCF + EPS_FILTER 1E-5 + EPS_SCF 1.0E-5 + MATRIX_CLUSTER_TYPE ATOMIC + MAX_SCF 1 + MIXING_FRACTION 0.15 + MU 0.15 + PERFORM_MU_SCAN OFF + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER ATOMIC + &END LS_SCF &MGRID CUTOFF 300 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS EPS_DEFAULT 1.0E-10 LS_SCF &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 1 - EPS_FILTER 1E-5 - EPS_SCF 1.0E-5 - MU 0.15 - MIXING_FRACTION 0.15 - S_PRECONDITIONER ATOMIC - MATRIX_CLUSTER_TYPE ATOMIC - PURIFICATION_METHOD TRS4 - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - &END &SCF - MAX_SCF 30 - EPS_SCF 1.0E-7 - &END + EPS_SCF 1.0E-7 + MAX_SCF 30 + &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL @@ -60,17 +69,9 @@ &END KIND &PRINT &ATOMIC_COORDINATES OFF - &END + &END ATOMIC_COORDINATES &MOLECULES OFF - &END - &END + &END MOLECULES + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT TIO2 - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - EXTENDED_FFT_LENGTHS -! TRACE -! TRACE_MAX 1000 -&END GLOBAL diff --git a/benchmarks/QS_DM_LS/amorph.inp b/benchmarks/QS_DM_LS/amorph.inp index 73bc16087c..7fbe94f596 100644 --- a/benchmarks/QS_DM_LS/amorph.inp +++ b/benchmarks/QS_DM_LS/amorph.inp @@ -1,43 +1,52 @@ +&GLOBAL + EXTENDED_FFT_LENGTHS + PRINT_LEVEL MEDIUM + PROJECT amorph + RUN_TYPE ENERGY + ! TRACE + ! TRACE_MAX 1000 +&END GLOBAL + &FORCE_EVAL METHOD QS &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL - &PRINT - &MULLIKEN OFF - &END MULLIKEN - &END PRINT + &LS_SCF + EPS_FILTER 1E-6 + EPS_SCF 1.0E-6 + MATRIX_CLUSTER_TYPE ATOMIC + MAX_SCF 2 + MIXING_FRACTION 0.15 + MU 0.15 + PERFORM_MU_SCAN OFF + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER ATOMIC + &END LS_SCF &MGRID CUTOFF 300 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS EPS_DEFAULT 1.0E-10 LS_SCF &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 2 - EPS_FILTER 1E-6 - EPS_SCF 1.0E-6 - MU 0.15 - MIXING_FRACTION 0.15 - S_PRECONDITIONER ATOMIC - MATRIX_CLUSTER_TYPE ATOMIC - REPORT_ALL_SPARSITIES OFF - PURIFICATION_METHOD TRS4 - PERFORM_MU_SCAN OFF - &END &SCF - MAX_SCF 30 - EPS_SCF 1.0E-7 - &END + EPS_SCF 1.0E-7 + MAX_SCF 30 + &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL @@ -72,17 +81,9 @@ &END KIND &PRINT &ATOMIC_COORDINATES OFF - &END + &END ATOMIC_COORDINATES &MOLECULES OFF - &END - &END + &END MOLECULES + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT amorph - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - EXTENDED_FFT_LENGTHS -! TRACE -! TRACE_MAX 1000 -&END GLOBAL diff --git a/benchmarks/QS_LiH_HFX/input_bulk_B88_3.inp b/benchmarks/QS_LiH_HFX/input_bulk_B88_3.inp index e51cc19648..7a9341e47d 100644 --- a/benchmarks/QS_LiH_HFX/input_bulk_B88_3.inp +++ b/benchmarks/QS_LiH_HFX/input_bulk_B88_3.inp @@ -1,262 +1,268 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT LiH_bulk_3 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME ./BASIS_OPT POTENTIAL_FILE_NAME ./POTENTIAL - &PRINT - &BASIS_MOLOPT_QUANTITIES - &END BASIS_MOLOPT_QUANTITIES - &END &MGRID CUTOFF 300 REL_CUTOFF 50 &END MGRID + &PRINT + &BASIS_MOLOPT_QUANTITIES + &END BASIS_MOLOPT_QUANTITIES + &END PRINT &QS - METHOD GAPW EPS_DEFAULT 1.0E-12 + EPS_FILTER_MATRIX 0.0e0 EPS_PGF_ORB 1.0E-16 - EPS_FILTER_MATRIX 0.0e0 + METHOD GAPW &END QS &SCF EPS_SCF 1.0E-7 MAX_SCF 10 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL - &END + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF - EPS_SCF 1.0E-7 - MAX_SCF 10 - &END + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL &BECKE88 - &END + &END BECKE88 &END XC_FUNCTIONAL - &END + &END XC &END DFT &SUBSYS &CELL ABC 12.252 12.252 12.252 &END CELL &COORD -Li 0 0 0 -Li 2.042 2.042 0 -Li 2.042 0 2.042 -Li 0 2.042 2.042 -H 0 2.042 0 -H 0 0 2.042 -H 2.042 0 0 -H 2.042 2.042 2.042 -Li 0 0 4.084 -Li 2.042 2.042 4.084 -Li 2.042 0 6.126 -Li 0 2.042 6.126 -H 0 2.042 4.084 -H 0 0 6.126 -H 2.042 0 4.084 -H 2.042 2.042 6.126 -Li 0 0 8.168 -Li 2.042 2.042 8.168 -Li 2.042 0 10.21 -Li 0 2.042 10.21 -H 0 2.042 8.168 -H 0 0 10.21 -H 2.042 0 8.168 -H 2.042 2.042 10.21 -Li 0 4.084 0 -Li 2.042 6.126 0 -Li 2.042 4.084 2.042 -Li 0 6.126 2.042 -H 0 6.126 0 -H 0 4.084 2.042 -H 2.042 4.084 0 -H 2.042 6.126 2.042 -Li 0 4.084 4.084 -Li 2.042 6.126 4.084 -Li 2.042 4.084 6.126 -Li 0 6.126 6.126 -H 0 6.126 4.084 -H 0 4.084 6.126 -H 2.042 4.084 4.084 -H 2.042 6.126 6.126 -Li 0 4.084 8.168 -Li 2.042 6.126 8.168 -Li 2.042 4.084 10.21 -Li 0 6.126 10.21 -H 0 6.126 8.168 -H 0 4.084 10.21 -H 2.042 4.084 8.168 -H 2.042 6.126 10.21 -Li 0 8.168 0 -Li 2.042 10.21 0 -Li 2.042 8.168 2.042 -Li 0 10.21 2.042 -H 0 10.21 0 -H 0 8.168 2.042 -H 2.042 8.168 0 -H 2.042 10.21 2.042 -Li 0 8.168 4.084 -Li 2.042 10.21 4.084 -Li 2.042 8.168 6.126 -Li 0 10.21 6.126 -H 0 10.21 4.084 -H 0 8.168 6.126 -H 2.042 8.168 4.084 -H 2.042 10.21 6.126 -Li 0 8.168 8.168 -Li 2.042 10.21 8.168 -Li 2.042 8.168 10.21 -Li 0 10.21 10.21 -H 0 10.21 8.168 -H 0 8.168 10.21 -H 2.042 8.168 8.168 -H 2.042 10.21 10.21 -Li 4.084 0 0 -Li 6.126 2.042 0 -Li 6.126 0 2.042 -Li 4.084 2.042 2.042 -H 4.084 2.042 0 -H 4.084 0 2.042 -H 6.126 0 0 -H 6.126 2.042 2.042 -Li 4.084 0 4.084 -Li 6.126 2.042 4.084 -Li 6.126 0 6.126 -Li 4.084 2.042 6.126 -H 4.084 2.042 4.084 -H 4.084 0 6.126 -H 6.126 0 4.084 -H 6.126 2.042 6.126 -Li 4.084 0 8.168 -Li 6.126 2.042 8.168 -Li 6.126 0 10.21 -Li 4.084 2.042 10.21 -H 4.084 2.042 8.168 -H 4.084 0 10.21 -H 6.126 0 8.168 -H 6.126 2.042 10.21 -Li 4.084 4.084 0 -Li 6.126 6.126 0 -Li 6.126 4.084 2.042 -Li 4.084 6.126 2.042 -H 4.084 6.126 0 -H 4.084 4.084 2.042 -H 6.126 4.084 0 -H 6.126 6.126 2.042 -Li 4.084 4.084 4.084 -Li 6.126 6.126 4.084 -Li 6.126 4.084 6.126 -Li 4.084 6.126 6.126 -H 4.084 6.126 4.084 -H 4.084 4.084 6.126 -H 6.126 4.084 4.084 -H 6.126 6.126 6.126 -Li 4.084 4.084 8.168 -Li 6.126 6.126 8.168 -Li 6.126 4.084 10.21 -Li 4.084 6.126 10.21 -H 4.084 6.126 8.168 -H 4.084 4.084 10.21 -H 6.126 4.084 8.168 -H 6.126 6.126 10.21 -Li 4.084 8.168 0 -Li 6.126 10.21 0 -Li 6.126 8.168 2.042 -Li 4.084 10.21 2.042 -H 4.084 10.21 0 -H 4.084 8.168 2.042 -H 6.126 8.168 0 -H 6.126 10.21 2.042 -Li 4.084 8.168 4.084 -Li 6.126 10.21 4.084 -Li 6.126 8.168 6.126 -Li 4.084 10.21 6.126 -H 4.084 10.21 4.084 -H 4.084 8.168 6.126 -H 6.126 8.168 4.084 -H 6.126 10.21 6.126 -Li 4.084 8.168 8.168 -Li 6.126 10.21 8.168 -Li 6.126 8.168 10.21 -Li 4.084 10.21 10.21 -H 4.084 10.21 8.168 -H 4.084 8.168 10.21 -H 6.126 8.168 8.168 -H 6.126 10.21 10.21 -Li 8.168 0 0 -Li 10.21 2.042 0 -Li 10.21 0 2.042 -Li 8.168 2.042 2.042 -H 8.168 2.042 0 -H 8.168 0 2.042 -H 10.21 0 0 -H 10.21 2.042 2.042 -Li 8.168 0 4.084 -Li 10.21 2.042 4.084 -Li 10.21 0 6.126 -Li 8.168 2.042 6.126 -H 8.168 2.042 4.084 -H 8.168 0 6.126 -H 10.21 0 4.084 -H 10.21 2.042 6.126 -Li 8.168 0 8.168 -Li 10.21 2.042 8.168 -Li 10.21 0 10.21 -Li 8.168 2.042 10.21 -H 8.168 2.042 8.168 -H 8.168 0 10.21 -H 10.21 0 8.168 -H 10.21 2.042 10.21 -Li 8.168 4.084 0 -Li 10.21 6.126 0 -Li 10.21 4.084 2.042 -Li 8.168 6.126 2.042 -H 8.168 6.126 0 -H 8.168 4.084 2.042 -H 10.21 4.084 0 -H 10.21 6.126 2.042 -Li 8.168 4.084 4.084 -Li 10.21 6.126 4.084 -Li 10.21 4.084 6.126 -Li 8.168 6.126 6.126 -H 8.168 6.126 4.084 -H 8.168 4.084 6.126 -H 10.21 4.084 4.084 -H 10.21 6.126 6.126 -Li 8.168 4.084 8.168 -Li 10.21 6.126 8.168 -Li 10.21 4.084 10.21 -Li 8.168 6.126 10.21 -H 8.168 6.126 8.168 -H 8.168 4.084 10.21 -H 10.21 4.084 8.168 -H 10.21 6.126 10.21 -Li 8.168 8.168 0 -Li 10.21 10.21 0 -Li 10.21 8.168 2.042 -Li 8.168 10.21 2.042 -H 8.168 10.21 0 -H 8.168 8.168 2.042 -H 10.21 8.168 0 -H 10.21 10.21 2.042 -Li 8.168 8.168 4.084 -Li 10.21 10.21 4.084 -Li 10.21 8.168 6.126 -Li 8.168 10.21 6.126 -H 8.168 10.21 4.084 -H 8.168 8.168 6.126 -H 10.21 8.168 4.084 -H 10.21 10.21 6.126 -Li 8.168 8.168 8.168 -Li 10.21 10.21 8.168 -Li 10.21 8.168 10.21 -Li 8.168 10.21 10.21 -H 8.168 10.21 8.168 -H 8.168 8.168 10.21 -H 10.21 8.168 8.168 -H 10.21 10.21 10.21 + Li 0 0 0 + Li 2.042 2.042 0 + Li 2.042 0 2.042 + Li 0 2.042 2.042 + H 0 2.042 0 + H 0 0 2.042 + H 2.042 0 0 + H 2.042 2.042 2.042 + Li 0 0 4.084 + Li 2.042 2.042 4.084 + Li 2.042 0 6.126 + Li 0 2.042 6.126 + H 0 2.042 4.084 + H 0 0 6.126 + H 2.042 0 4.084 + H 2.042 2.042 6.126 + Li 0 0 8.168 + Li 2.042 2.042 8.168 + Li 2.042 0 10.21 + Li 0 2.042 10.21 + H 0 2.042 8.168 + H 0 0 10.21 + H 2.042 0 8.168 + H 2.042 2.042 10.21 + Li 0 4.084 0 + Li 2.042 6.126 0 + Li 2.042 4.084 2.042 + Li 0 6.126 2.042 + H 0 6.126 0 + H 0 4.084 2.042 + H 2.042 4.084 0 + H 2.042 6.126 2.042 + Li 0 4.084 4.084 + Li 2.042 6.126 4.084 + Li 2.042 4.084 6.126 + Li 0 6.126 6.126 + H 0 6.126 4.084 + H 0 4.084 6.126 + H 2.042 4.084 4.084 + H 2.042 6.126 6.126 + Li 0 4.084 8.168 + Li 2.042 6.126 8.168 + Li 2.042 4.084 10.21 + Li 0 6.126 10.21 + H 0 6.126 8.168 + H 0 4.084 10.21 + H 2.042 4.084 8.168 + H 2.042 6.126 10.21 + Li 0 8.168 0 + Li 2.042 10.21 0 + Li 2.042 8.168 2.042 + Li 0 10.21 2.042 + H 0 10.21 0 + H 0 8.168 2.042 + H 2.042 8.168 0 + H 2.042 10.21 2.042 + Li 0 8.168 4.084 + Li 2.042 10.21 4.084 + Li 2.042 8.168 6.126 + Li 0 10.21 6.126 + H 0 10.21 4.084 + H 0 8.168 6.126 + H 2.042 8.168 4.084 + H 2.042 10.21 6.126 + Li 0 8.168 8.168 + Li 2.042 10.21 8.168 + Li 2.042 8.168 10.21 + Li 0 10.21 10.21 + H 0 10.21 8.168 + H 0 8.168 10.21 + H 2.042 8.168 8.168 + H 2.042 10.21 10.21 + Li 4.084 0 0 + Li 6.126 2.042 0 + Li 6.126 0 2.042 + Li 4.084 2.042 2.042 + H 4.084 2.042 0 + H 4.084 0 2.042 + H 6.126 0 0 + H 6.126 2.042 2.042 + Li 4.084 0 4.084 + Li 6.126 2.042 4.084 + Li 6.126 0 6.126 + Li 4.084 2.042 6.126 + H 4.084 2.042 4.084 + H 4.084 0 6.126 + H 6.126 0 4.084 + H 6.126 2.042 6.126 + Li 4.084 0 8.168 + Li 6.126 2.042 8.168 + Li 6.126 0 10.21 + Li 4.084 2.042 10.21 + H 4.084 2.042 8.168 + H 4.084 0 10.21 + H 6.126 0 8.168 + H 6.126 2.042 10.21 + Li 4.084 4.084 0 + Li 6.126 6.126 0 + Li 6.126 4.084 2.042 + Li 4.084 6.126 2.042 + H 4.084 6.126 0 + H 4.084 4.084 2.042 + H 6.126 4.084 0 + H 6.126 6.126 2.042 + Li 4.084 4.084 4.084 + Li 6.126 6.126 4.084 + Li 6.126 4.084 6.126 + Li 4.084 6.126 6.126 + H 4.084 6.126 4.084 + H 4.084 4.084 6.126 + H 6.126 4.084 4.084 + H 6.126 6.126 6.126 + Li 4.084 4.084 8.168 + Li 6.126 6.126 8.168 + Li 6.126 4.084 10.21 + Li 4.084 6.126 10.21 + H 4.084 6.126 8.168 + H 4.084 4.084 10.21 + H 6.126 4.084 8.168 + H 6.126 6.126 10.21 + Li 4.084 8.168 0 + Li 6.126 10.21 0 + Li 6.126 8.168 2.042 + Li 4.084 10.21 2.042 + H 4.084 10.21 0 + H 4.084 8.168 2.042 + H 6.126 8.168 0 + H 6.126 10.21 2.042 + Li 4.084 8.168 4.084 + Li 6.126 10.21 4.084 + Li 6.126 8.168 6.126 + Li 4.084 10.21 6.126 + H 4.084 10.21 4.084 + H 4.084 8.168 6.126 + H 6.126 8.168 4.084 + H 6.126 10.21 6.126 + Li 4.084 8.168 8.168 + Li 6.126 10.21 8.168 + Li 6.126 8.168 10.21 + Li 4.084 10.21 10.21 + H 4.084 10.21 8.168 + H 4.084 8.168 10.21 + H 6.126 8.168 8.168 + H 6.126 10.21 10.21 + Li 8.168 0 0 + Li 10.21 2.042 0 + Li 10.21 0 2.042 + Li 8.168 2.042 2.042 + H 8.168 2.042 0 + H 8.168 0 2.042 + H 10.21 0 0 + H 10.21 2.042 2.042 + Li 8.168 0 4.084 + Li 10.21 2.042 4.084 + Li 10.21 0 6.126 + Li 8.168 2.042 6.126 + H 8.168 2.042 4.084 + H 8.168 0 6.126 + H 10.21 0 4.084 + H 10.21 2.042 6.126 + Li 8.168 0 8.168 + Li 10.21 2.042 8.168 + Li 10.21 0 10.21 + Li 8.168 2.042 10.21 + H 8.168 2.042 8.168 + H 8.168 0 10.21 + H 10.21 0 8.168 + H 10.21 2.042 10.21 + Li 8.168 4.084 0 + Li 10.21 6.126 0 + Li 10.21 4.084 2.042 + Li 8.168 6.126 2.042 + H 8.168 6.126 0 + H 8.168 4.084 2.042 + H 10.21 4.084 0 + H 10.21 6.126 2.042 + Li 8.168 4.084 4.084 + Li 10.21 6.126 4.084 + Li 10.21 4.084 6.126 + Li 8.168 6.126 6.126 + H 8.168 6.126 4.084 + H 8.168 4.084 6.126 + H 10.21 4.084 4.084 + H 10.21 6.126 6.126 + Li 8.168 4.084 8.168 + Li 10.21 6.126 8.168 + Li 10.21 4.084 10.21 + Li 8.168 6.126 10.21 + H 8.168 6.126 8.168 + H 8.168 4.084 10.21 + H 10.21 4.084 8.168 + H 10.21 6.126 10.21 + Li 8.168 8.168 0 + Li 10.21 10.21 0 + Li 10.21 8.168 2.042 + Li 8.168 10.21 2.042 + H 8.168 10.21 0 + H 8.168 8.168 2.042 + H 10.21 8.168 0 + H 10.21 10.21 2.042 + Li 8.168 8.168 4.084 + Li 10.21 10.21 4.084 + Li 10.21 8.168 6.126 + Li 8.168 10.21 6.126 + H 8.168 10.21 4.084 + H 8.168 8.168 6.126 + H 10.21 8.168 4.084 + H 10.21 10.21 6.126 + Li 8.168 8.168 8.168 + Li 10.21 10.21 8.168 + Li 10.21 8.168 10.21 + Li 8.168 10.21 10.21 + H 8.168 10.21 8.168 + H 8.168 8.168 10.21 + H 10.21 8.168 8.168 + H 10.21 10.21 10.21 &END COORD &KIND H BASIS_SET OPT2 @@ -268,8 +274,3 @@ H 10.21 10.21 10.21 &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT LiH_bulk_3 - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY -&END GLOBAL diff --git a/benchmarks/QS_LiH_HFX/input_bulk_HFX_3.inp b/benchmarks/QS_LiH_HFX/input_bulk_HFX_3.inp index 9b6bef38b4..c5fcc6df91 100644 --- a/benchmarks/QS_LiH_HFX/input_bulk_HFX_3.inp +++ b/benchmarks/QS_LiH_HFX/input_bulk_HFX_3.inp @@ -1,5 +1,18 @@ -#CPQA DEPENDS input_bulk_B88_3.inp +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT LiH_bulk_3 + RUN_TYPE ENERGY +&END GLOBAL +&MOTION + &MD + STEPS 5 + TEMPERATURE 300 + TIMESTEP 0.5 + &END MD +&END MOTION + +#CPQA DEPENDS input_bulk_B88_3.inp &FORCE_EVAL METHOD Quickstep &DFT @@ -11,266 +24,266 @@ REL_CUTOFF 50 &END MGRID &QS - METHOD GAPW EPS_DEFAULT 1.0E-12 + EPS_FILTER_MATRIX 0.0e0 EPS_PGF_ORB 1.0E-16 - EPS_FILTER_MATRIX 0.0e0 + METHOD GAPW &END QS &SCF EPS_SCF 1.0E-6 MAX_SCF 20 SCF_GUESS RESTART &OT - PRECONDITIONER FULL_ALL - &END + PRECONDITIONER FULL_ALL + &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 6 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA ./t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 14000 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-9 EPS_SCHWARZ_FORCES 1.0E-9 SCREEN_ON_INITIAL_P T SCREEN_P_FORCES T - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 6 - T_C_G_DATA ./t_c_g.dat - &END - &MEMORY - MAX_MEMORY 14000 - EPS_STORAGE_SCALING 0.1 - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC 12.252 12.252 12.252 + ABC 12.252 12.252 12.252 &END CELL &COORD -Li 0 0 0 -Li 2.042 2.042 0 -Li 2.042 0 2.042 -Li 0 2.042 2.042 -H 0 2.042 0 -H 0 0 2.042 -H 2.042 0 0 -H 2.042 2.042 2.042 -Li 0 0 4.084 -Li 2.042 2.042 4.084 -Li 2.042 0 6.126 -Li 0 2.042 6.126 -H 0 2.042 4.084 -H 0 0 6.126 -H 2.042 0 4.084 -H 2.042 2.042 6.126 -Li 0 0 8.168 -Li 2.042 2.042 8.168 -Li 2.042 0 10.21 -Li 0 2.042 10.21 -H 0 2.042 8.168 -H 0 0 10.21 -H 2.042 0 8.168 -H 2.042 2.042 10.21 -Li 0 4.084 0 -Li 2.042 6.126 0 -Li 2.042 4.084 2.042 -Li 0 6.126 2.042 -H 0 6.126 0 -H 0 4.084 2.042 -H 2.042 4.084 0 -H 2.042 6.126 2.042 -Li 0 4.084 4.084 -Li 2.042 6.126 4.084 -Li 2.042 4.084 6.126 -Li 0 6.126 6.126 -H 0 6.126 4.084 -H 0 4.084 6.126 -H 2.042 4.084 4.084 -H 2.042 6.126 6.126 -Li 0 4.084 8.168 -Li 2.042 6.126 8.168 -Li 2.042 4.084 10.21 -Li 0 6.126 10.21 -H 0 6.126 8.168 -H 0 4.084 10.21 -H 2.042 4.084 8.168 -H 2.042 6.126 10.21 -Li 0 8.168 0 -Li 2.042 10.21 0 -Li 2.042 8.168 2.042 -Li 0 10.21 2.042 -H 0 10.21 0 -H 0 8.168 2.042 -H 2.042 8.168 0 -H 2.042 10.21 2.042 -Li 0 8.168 4.084 -Li 2.042 10.21 4.084 -Li 2.042 8.168 6.126 -Li 0 10.21 6.126 -H 0 10.21 4.084 -H 0 8.168 6.126 -H 2.042 8.168 4.084 -H 2.042 10.21 6.126 -Li 0 8.168 8.168 -Li 2.042 10.21 8.168 -Li 2.042 8.168 10.21 -Li 0 10.21 10.21 -H 0 10.21 8.168 -H 0 8.168 10.21 -H 2.042 8.168 8.168 -H 2.042 10.21 10.21 -Li 4.084 0 0 -Li 6.126 2.042 0 -Li 6.126 0 2.042 -Li 4.084 2.042 2.042 -H 4.084 2.042 0 -H 4.084 0 2.042 -H 6.126 0 0 -H 6.126 2.042 2.042 -Li 4.084 0 4.084 -Li 6.126 2.042 4.084 -Li 6.126 0 6.126 -Li 4.084 2.042 6.126 -H 4.084 2.042 4.084 -H 4.084 0 6.126 -H 6.126 0 4.084 -H 6.126 2.042 6.126 -Li 4.084 0 8.168 -Li 6.126 2.042 8.168 -Li 6.126 0 10.21 -Li 4.084 2.042 10.21 -H 4.084 2.042 8.168 -H 4.084 0 10.21 -H 6.126 0 8.168 -H 6.126 2.042 10.21 -Li 4.084 4.084 0 -Li 6.126 6.126 0 -Li 6.126 4.084 2.042 -Li 4.084 6.126 2.042 -H 4.084 6.126 0 -H 4.084 4.084 2.042 -H 6.126 4.084 0 -H 6.126 6.126 2.042 -Li 4.084 4.084 4.084 -Li 6.126 6.126 4.084 -Li 6.126 4.084 6.126 -Li 4.084 6.126 6.126 -H 4.084 6.126 4.084 -H 4.084 4.084 6.126 -H 6.126 4.084 4.084 -H 6.126 6.126 6.126 -Li 4.084 4.084 8.168 -Li 6.126 6.126 8.168 -Li 6.126 4.084 10.21 -Li 4.084 6.126 10.21 -H 4.084 6.126 8.168 -H 4.084 4.084 10.21 -H 6.126 4.084 8.168 -H 6.126 6.126 10.21 -Li 4.084 8.168 0 -Li 6.126 10.21 0 -Li 6.126 8.168 2.042 -Li 4.084 10.21 2.042 -H 4.084 10.21 0 -H 4.084 8.168 2.042 -H 6.126 8.168 0 -H 6.126 10.21 2.042 -Li 4.084 8.168 4.084 -Li 6.126 10.21 4.084 -Li 6.126 8.168 6.126 -Li 4.084 10.21 6.126 -H 4.084 10.21 4.084 -H 4.084 8.168 6.126 -H 6.126 8.168 4.084 -H 6.126 10.21 6.126 -Li 4.084 8.168 8.168 -Li 6.126 10.21 8.168 -Li 6.126 8.168 10.21 -Li 4.084 10.21 10.21 -H 4.084 10.21 8.168 -H 4.084 8.168 10.21 -H 6.126 8.168 8.168 -H 6.126 10.21 10.21 -Li 8.168 0 0 -Li 10.21 2.042 0 -Li 10.21 0 2.042 -Li 8.168 2.042 2.042 -H 8.168 2.042 0 -H 8.168 0 2.042 -H 10.21 0 0 -H 10.21 2.042 2.042 -Li 8.168 0 4.084 -Li 10.21 2.042 4.084 -Li 10.21 0 6.126 -Li 8.168 2.042 6.126 -H 8.168 2.042 4.084 -H 8.168 0 6.126 -H 10.21 0 4.084 -H 10.21 2.042 6.126 -Li 8.168 0 8.168 -Li 10.21 2.042 8.168 -Li 10.21 0 10.21 -Li 8.168 2.042 10.21 -H 8.168 2.042 8.168 -H 8.168 0 10.21 -H 10.21 0 8.168 -H 10.21 2.042 10.21 -Li 8.168 4.084 0 -Li 10.21 6.126 0 -Li 10.21 4.084 2.042 -Li 8.168 6.126 2.042 -H 8.168 6.126 0 -H 8.168 4.084 2.042 -H 10.21 4.084 0 -H 10.21 6.126 2.042 -Li 8.168 4.084 4.084 -Li 10.21 6.126 4.084 -Li 10.21 4.084 6.126 -Li 8.168 6.126 6.126 -H 8.168 6.126 4.084 -H 8.168 4.084 6.126 -H 10.21 4.084 4.084 -H 10.21 6.126 6.126 -Li 8.168 4.084 8.168 -Li 10.21 6.126 8.168 -Li 10.21 4.084 10.21 -Li 8.168 6.126 10.21 -H 8.168 6.126 8.168 -H 8.168 4.084 10.21 -H 10.21 4.084 8.168 -H 10.21 6.126 10.21 -Li 8.168 8.168 0 -Li 10.21 10.21 0 -Li 10.21 8.168 2.042 -Li 8.168 10.21 2.042 -H 8.168 10.21 0 -H 8.168 8.168 2.042 -H 10.21 8.168 0 -H 10.21 10.21 2.042 -Li 8.168 8.168 4.084 -Li 10.21 10.21 4.084 -Li 10.21 8.168 6.126 -Li 8.168 10.21 6.126 -H 8.168 10.21 4.084 -H 8.168 8.168 6.126 -H 10.21 8.168 4.084 -H 10.21 10.21 6.126 -Li 8.168 8.168 8.168 -Li 10.21 10.21 8.168 -Li 10.21 8.168 10.21 -Li 8.168 10.21 10.21 -H 8.168 10.21 8.168 -H 8.168 8.168 10.21 -H 10.21 8.168 8.168 -H 10.21 10.21 10.21 + Li 0 0 0 + Li 2.042 2.042 0 + Li 2.042 0 2.042 + Li 0 2.042 2.042 + H 0 2.042 0 + H 0 0 2.042 + H 2.042 0 0 + H 2.042 2.042 2.042 + Li 0 0 4.084 + Li 2.042 2.042 4.084 + Li 2.042 0 6.126 + Li 0 2.042 6.126 + H 0 2.042 4.084 + H 0 0 6.126 + H 2.042 0 4.084 + H 2.042 2.042 6.126 + Li 0 0 8.168 + Li 2.042 2.042 8.168 + Li 2.042 0 10.21 + Li 0 2.042 10.21 + H 0 2.042 8.168 + H 0 0 10.21 + H 2.042 0 8.168 + H 2.042 2.042 10.21 + Li 0 4.084 0 + Li 2.042 6.126 0 + Li 2.042 4.084 2.042 + Li 0 6.126 2.042 + H 0 6.126 0 + H 0 4.084 2.042 + H 2.042 4.084 0 + H 2.042 6.126 2.042 + Li 0 4.084 4.084 + Li 2.042 6.126 4.084 + Li 2.042 4.084 6.126 + Li 0 6.126 6.126 + H 0 6.126 4.084 + H 0 4.084 6.126 + H 2.042 4.084 4.084 + H 2.042 6.126 6.126 + Li 0 4.084 8.168 + Li 2.042 6.126 8.168 + Li 2.042 4.084 10.21 + Li 0 6.126 10.21 + H 0 6.126 8.168 + H 0 4.084 10.21 + H 2.042 4.084 8.168 + H 2.042 6.126 10.21 + Li 0 8.168 0 + Li 2.042 10.21 0 + Li 2.042 8.168 2.042 + Li 0 10.21 2.042 + H 0 10.21 0 + H 0 8.168 2.042 + H 2.042 8.168 0 + H 2.042 10.21 2.042 + Li 0 8.168 4.084 + Li 2.042 10.21 4.084 + Li 2.042 8.168 6.126 + Li 0 10.21 6.126 + H 0 10.21 4.084 + H 0 8.168 6.126 + H 2.042 8.168 4.084 + H 2.042 10.21 6.126 + Li 0 8.168 8.168 + Li 2.042 10.21 8.168 + Li 2.042 8.168 10.21 + Li 0 10.21 10.21 + H 0 10.21 8.168 + H 0 8.168 10.21 + H 2.042 8.168 8.168 + H 2.042 10.21 10.21 + Li 4.084 0 0 + Li 6.126 2.042 0 + Li 6.126 0 2.042 + Li 4.084 2.042 2.042 + H 4.084 2.042 0 + H 4.084 0 2.042 + H 6.126 0 0 + H 6.126 2.042 2.042 + Li 4.084 0 4.084 + Li 6.126 2.042 4.084 + Li 6.126 0 6.126 + Li 4.084 2.042 6.126 + H 4.084 2.042 4.084 + H 4.084 0 6.126 + H 6.126 0 4.084 + H 6.126 2.042 6.126 + Li 4.084 0 8.168 + Li 6.126 2.042 8.168 + Li 6.126 0 10.21 + Li 4.084 2.042 10.21 + H 4.084 2.042 8.168 + H 4.084 0 10.21 + H 6.126 0 8.168 + H 6.126 2.042 10.21 + Li 4.084 4.084 0 + Li 6.126 6.126 0 + Li 6.126 4.084 2.042 + Li 4.084 6.126 2.042 + H 4.084 6.126 0 + H 4.084 4.084 2.042 + H 6.126 4.084 0 + H 6.126 6.126 2.042 + Li 4.084 4.084 4.084 + Li 6.126 6.126 4.084 + Li 6.126 4.084 6.126 + Li 4.084 6.126 6.126 + H 4.084 6.126 4.084 + H 4.084 4.084 6.126 + H 6.126 4.084 4.084 + H 6.126 6.126 6.126 + Li 4.084 4.084 8.168 + Li 6.126 6.126 8.168 + Li 6.126 4.084 10.21 + Li 4.084 6.126 10.21 + H 4.084 6.126 8.168 + H 4.084 4.084 10.21 + H 6.126 4.084 8.168 + H 6.126 6.126 10.21 + Li 4.084 8.168 0 + Li 6.126 10.21 0 + Li 6.126 8.168 2.042 + Li 4.084 10.21 2.042 + H 4.084 10.21 0 + H 4.084 8.168 2.042 + H 6.126 8.168 0 + H 6.126 10.21 2.042 + Li 4.084 8.168 4.084 + Li 6.126 10.21 4.084 + Li 6.126 8.168 6.126 + Li 4.084 10.21 6.126 + H 4.084 10.21 4.084 + H 4.084 8.168 6.126 + H 6.126 8.168 4.084 + H 6.126 10.21 6.126 + Li 4.084 8.168 8.168 + Li 6.126 10.21 8.168 + Li 6.126 8.168 10.21 + Li 4.084 10.21 10.21 + H 4.084 10.21 8.168 + H 4.084 8.168 10.21 + H 6.126 8.168 8.168 + H 6.126 10.21 10.21 + Li 8.168 0 0 + Li 10.21 2.042 0 + Li 10.21 0 2.042 + Li 8.168 2.042 2.042 + H 8.168 2.042 0 + H 8.168 0 2.042 + H 10.21 0 0 + H 10.21 2.042 2.042 + Li 8.168 0 4.084 + Li 10.21 2.042 4.084 + Li 10.21 0 6.126 + Li 8.168 2.042 6.126 + H 8.168 2.042 4.084 + H 8.168 0 6.126 + H 10.21 0 4.084 + H 10.21 2.042 6.126 + Li 8.168 0 8.168 + Li 10.21 2.042 8.168 + Li 10.21 0 10.21 + Li 8.168 2.042 10.21 + H 8.168 2.042 8.168 + H 8.168 0 10.21 + H 10.21 0 8.168 + H 10.21 2.042 10.21 + Li 8.168 4.084 0 + Li 10.21 6.126 0 + Li 10.21 4.084 2.042 + Li 8.168 6.126 2.042 + H 8.168 6.126 0 + H 8.168 4.084 2.042 + H 10.21 4.084 0 + H 10.21 6.126 2.042 + Li 8.168 4.084 4.084 + Li 10.21 6.126 4.084 + Li 10.21 4.084 6.126 + Li 8.168 6.126 6.126 + H 8.168 6.126 4.084 + H 8.168 4.084 6.126 + H 10.21 4.084 4.084 + H 10.21 6.126 6.126 + Li 8.168 4.084 8.168 + Li 10.21 6.126 8.168 + Li 10.21 4.084 10.21 + Li 8.168 6.126 10.21 + H 8.168 6.126 8.168 + H 8.168 4.084 10.21 + H 10.21 4.084 8.168 + H 10.21 6.126 10.21 + Li 8.168 8.168 0 + Li 10.21 10.21 0 + Li 10.21 8.168 2.042 + Li 8.168 10.21 2.042 + H 8.168 10.21 0 + H 8.168 8.168 2.042 + H 10.21 8.168 0 + H 10.21 10.21 2.042 + Li 8.168 8.168 4.084 + Li 10.21 10.21 4.084 + Li 10.21 8.168 6.126 + Li 8.168 10.21 6.126 + H 8.168 10.21 4.084 + H 8.168 8.168 6.126 + H 10.21 8.168 4.084 + H 10.21 10.21 6.126 + Li 8.168 8.168 8.168 + Li 10.21 10.21 8.168 + Li 10.21 8.168 10.21 + Li 8.168 10.21 10.21 + H 8.168 10.21 8.168 + H 8.168 8.168 10.21 + H 10.21 8.168 8.168 + H 10.21 10.21 10.21 &END COORD &KIND H BASIS_SET OPT2 @@ -282,15 +295,3 @@ H 10.21 10.21 10.21 &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT LiH_bulk_3 - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY -&END GLOBAL -&MOTION - &MD - TEMPERATURE 300 - TIMESTEP 0.5 - STEPS 5 - &END -&END diff --git a/benchmarks/QS_diag/nm211_elpa_bench.inp b/benchmarks/QS_diag/nm211_elpa_bench.inp index f2ae727425..8805490a95 100644 --- a/benchmarks/QS_diag/nm211_elpa_bench.inp +++ b/benchmarks/QS_diag/nm211_elpa_bench.inp @@ -3,268 +3,248 @@ @SET PROJECT nm211_elpa_bench @SET RESFILE nm211_elpa_first100i @SET XYZ ${INPDIR}/nm_211.xyz - @SET RUN ENERGY_FORCE @SET TIME 40000 - @SET RESTART 0 @SET HESSIAN 0 @SET PROPERTIES 0 @SET GUESS RESTART - @SET EPSSCF 1.E-7 @SET FORCE 5.E-4 - @SET STM 0 @SET WANNIER 0 @SET PDOS 0 @SET CUBE 0 - &GLOBAL + PREFERRED_DIAG_LIBRARY ELPA + PRINT_LEVEL LOW PROJECT ${PROJECT} - PRINT_LEVEL LOW RUN_TYPE ${RUN} - WALLTIME ${TIME} - PREFERRED_DIAG_LIBRARY ELPA + WALLTIME ${TIME} &END GLOBAL + &MOTION - - - &GEO_OPT - TYPE MINIMIZATION - OPTIMIZER BFGS - MAX_ITER 300 + &CONSTRAINT + &FIXED_ATOMS + LIST 5 6 7 8 13 14 15 16 21 22 23 24 29 30 31 32 37 38 39 40 45 46 47 48 53 54 55 56 61 62 63 + LIST 64 69 70 71 72 77 78 79 80 85 86 87 88 93 94 95 96 101 102 103 104 109 110 111 112 117 118 119 120 125 + LIST 126 127 128 133 134 135 136 141 142 143 144 149 150 151 152 157 158 159 160 165 166 167 168 173 + LIST 174 175 176 181 182 183 184 189 190 191 192 197 198 199 200 205 206 207 208 213 214 215 216 221 222 223 + LIST 224 229 230 231 232 237 238 239 240 245 246 247 248 253 254 255 256 261 262 263 264 269 + LIST 270 271 272 277 278 279 280 285 286 287 288 + &END FIXED_ATOMS + &END CONSTRAINT + &GEO_OPT MAX_FORCE ${FORCE} + MAX_ITER 300 + OPTIMIZER BFGS RMS_FORCE ${FORCE} + TYPE MINIMIZATION &BFGS -# TRUST_RADIUS 0.05 + # TRUST_RADIUS 0.05 @if ${HESSIAN} == 1 RESTART_HESSIAN RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-BFGS.Hessian @endif - &END - &END GEO_OPT - + &END BFGS + &END GEO_OPT &PRINT + &RESTART + ADD_LAST NUMERIC + &EACH + MD 1 + &END EACH + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY &TRAJECTORY &EACH MD 1 - &END - &END - &RESTART - &EACH - MD 1 - &END - ADD_LAST NUMERIC - &END - &RESTART_HISTORY OFF - &END - &END - - &CONSTRAINT - &FIXED_ATOMS -LIST 5 6 7 8 13 14 15 16 21 22 23 24 29 30 31 32 37 38 39 40 45 46 47 48 53 54 55 56 61 62 63 -LIST 64 69 70 71 72 77 78 79 80 85 86 87 88 93 94 95 96 101 102 103 104 109 110 111 112 117 118 119 120 125 -LIST 126 127 128 133 134 135 136 141 142 143 144 149 150 151 152 157 158 159 160 165 166 167 168 173 -LIST 174 175 176 181 182 183 184 189 190 191 192 197 198 199 200 205 206 207 208 213 214 215 216 221 222 223 -LIST 224 229 230 231 232 237 238 239 240 245 246 247 248 253 254 255 256 261 262 263 264 269 -LIST 270 271 272 277 278 279 280 285 286 287 288 - &END FIXED_ATOMS - - &END CONSTRAINT - + &END EACH + &END TRAJECTORY + &END PRINT &END MOTION &FORCE_EVAL METHOD QS - &PRINT - &FORCES - &EACH - QS_SCF 0 - &END - FILENAME =${PROJECT}.forces - ADD_LAST NUMERIC - &END - - &DISTRIBUTION - &END - &END &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS - RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-RESTART.wfn + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS + RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-RESTART.wfn &MGRID - NGRIDS 5 CUTOFF 500 + NGRIDS 5 REL_CUTOFF 50 &END MGRID &QS + EXTRAPOLATION PS + EXTRAPOLATION_ORDER 4 METHOD GPW - EXTRAPOLATION PS - EXTRAPOLATION_ORDER 4 &END QS &SCF - SCF_GUESS ${GUESS} + ADDED_MOS 700 + CHOLESKY INVERSE_DBCSR EPS_SCF ${EPSSCF} MAX_SCF 15 - ADDED_MOS 700 - CHOLESKY INVERSE_DBCSR - # CHOLESKY INVERSE - &SMEAR ON - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE [K] 300 - &END SMEAR + SCF_GUESS ${GUESS} &DIAGONALIZATION - ALGORITHM STANDARD - EPS_ADAPT 0.01 + ALGORITHM STANDARD + EPS_ADAPT 0.01 &END DIAGONALIZATION &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.2 - BETA 1.5 - NBROYDEN 8 - &END + ALPHA 0.2 + BETA 1.5 + METHOD BROYDEN_MIXING + NBROYDEN 8 + &END MIXING &PRINT &RESTART - &EACH - QS_SCF 50 - &END ADD_LAST NUMERIC - &END - &END + &EACH + QS_SCF 50 + &END EACH + &END RESTART + &END PRINT + # CHOLESKY INVERSE + &SMEAR ON + ELECTRONIC_TEMPERATURE [K] 300 + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC - &XC_FUNCTIONAL - &PBE - &END - &END XC_FUNCTIONAL - &XC_GRID - XC_SMOOTH_RHO NN50 - XC_DERIV NN50_SMOOTH - &END &VDW_POTENTIAL - POTENTIAL_TYPE NON_LOCAL + POTENTIAL_TYPE NON_LOCAL &NON_LOCAL + KERNEL_FILE_NAME rVV10_kernel_table.dat TYPE RVV10 VERBOSE_OUTPUT - KERNEL_FILE_NAME rVV10_kernel_table.dat &END NON_LOCAL &END VDW_POTENTIAL + &XC_FUNCTIONAL + &PBE + &END PBE + &END XC_FUNCTIONAL + &XC_GRID + XC_DERIV NN50_SMOOTH + XC_SMOOTH_RHO NN50 + &END XC_GRID &END XC - @if ${WANNIER} == 1 &LOCALIZE - METHOD JACOBI - EPS_LOCALIZATION 1.0E-4 - OUT_ITER_EACH 10 - MAX_ITER 6000 - EPS_OCCUPATION 1.E-4 - &PRINT - &WANNIER_CENTERS + EPS_LOCALIZATION 1.0E-4 + EPS_OCCUPATION 1.E-4 + MAX_ITER 6000 + METHOD JACOBI + OUT_ITER_EACH 10 + &PRINT + &LOC_RESTART + &END LOC_RESTART + &WANNIER_CENTERS IONS+CENTERS - &END - &WANNIER_SPREADS - &END - &LOC_RESTART - &END - &END - &END + &END WANNIER_CENTERS + &WANNIER_SPREADS + &END WANNIER_SPREADS + &END PRINT + &END LOCALIZE @endif - - &PRINT @if ${CUBE} == 1 - &MULLIKEN - FILENAME =${PROJECT}.mulliken - &END - &tot_density_cube - &EACH - QS_SCF 0 - &END - ADD_LAST NUMERIC - &END - &V_HARTREE_CUBE - FILENAME =${PROJECT}_espot.cube - &END - &ELF_CUBE - &EACH - QS_SCF 0 - &END + &MULLIKEN + FILENAME =${PROJECT}.mulliken + &END MULLIKEN + &TOT_DENSITY_CUBE ADD_LAST NUMERIC - &END + &EACH + QS_SCF 0 + &END EACH + &END TOT_DENSITY_CUBE + &V_HARTREE_CUBE + FILENAME =${PROJECT}_espot.cube + &END V_HARTREE_CUBE + &ELF_CUBE + ADD_LAST NUMERIC + &EACH + QS_SCF 0 + &END EACH + &END ELF_CUBE @endif @if ${STM} == 1 &STM - TH_TORB S BIAS [eV] -2.0 -1.0 1.0 2.0 - &END + TH_TORB S + &END STM @endif - @if ${PDOS} ==1 &PDOS - NLUMO 2500 COMPONENTS -# Ar under BN in Nhcp-Btop region; -# N close to Ar (wxa) + NLUMO 2500 + # Ar under BN in Nhcp-Btop region; + # N close to Ar (wxa) &LDOS - LIST 815 802 814 - COMPONENTS - &END -# B close to Ar (wxa) + COMPONENTS + LIST 815 802 814 + &END LDOS + # B close to Ar (wxa) &LDOS - LIST 634 635 645 - COMPONENTS - &END -# Rh close to Ar (wxa) + COMPONENTS + LIST 634 635 645 + &END LDOS + # Rh close to Ar (wxa) &LDOS - LIST 9 17 57 - COMPONENTS - &END + COMPONENTS + LIST 9 17 57 + &END LDOS &END PDOS @endif - - &END - + &END PRINT &END DFT + &PRINT + &DISTRIBUTION + &END DISTRIBUTION + &FORCES + ADD_LAST NUMERIC + FILENAME =${PROJECT}.forces + &EACH + QS_SCF 0 + &END EACH + &END FORCES + &END PRINT &SUBSYS &CELL - A 64.50562 0.00000 0.00000 - B 16.12643 27.93182 0.00000 - C 0.00000 0.00000 30.0 + A 64.50562 0.00000 0.00000 + B 16.12643 27.93182 0.00000 + C 0.00000 0.00000 30.0 &END CELL - - &TOPOLOGY - COORD_FILE_NAME ${XYZ} - COORDINATE XYZ - CONNECTIVITY OFF - &END TOPOLOGY &KIND Rh BASIS_SET SZVP-MOLOPT-SR-GTH-q9 POTENTIAL GTH-PBE-q9 &END KIND - &KIND B BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q3 - &END + &END KIND &KIND N BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q5 - &END - + &END KIND &KIND Ar BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q8 &END KIND + &TOPOLOGY + CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ${XYZ} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL @if ${RESTART} == 1 &EXT_RESTART - RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-1.restart - RESTART_COUNTERS T - RESTART_POS T - RESTART_BAND T -&END -@endif + RESTART_BAND T + RESTART_COUNTERS T + RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-1.restart + RESTART_POS T +&END EXT_RESTART +@endif \ No newline at end of file diff --git a/benchmarks/QS_diag/nm211_pbed3_bench.inp b/benchmarks/QS_diag/nm211_pbed3_bench.inp index b61513731c..e6496e680b 100644 --- a/benchmarks/QS_diag/nm211_pbed3_bench.inp +++ b/benchmarks/QS_diag/nm211_pbed3_bench.inp @@ -3,19 +3,15 @@ @SET PROJECT nm211_pbed3_el_chd @SET RESFILE nm211_pbed3_p @SET XYZ ${INPDIR}/nm211_pbed3_opt.xyz - @SET RUN ENERGY_FORCE @SET TIME 40000 - @SET RESTART 0 @SET HESSIAN 0 @SET PROPERTIES 0 @SET GUESS ATOMIC - @SET LSD 0 @SET VV10 0 @SET D3 1 - @SET MAXSCF 10 @SET EPSSCF 1.E-7 @SET FORCE 1.E-4 @@ -23,271 +19,253 @@ @SET CUTOFF 500 @SET NG 5 @SET ADDED 1300 - @SET WANNIER 0 @SET STM 0 @SET CUBE 0 @SET PDOS 0 - - &GLOBAL + PREFERRED_DIAG_LIBRARY ELPA + PRINT_LEVEL LOW PROJECT ${PROJECT} - PRINT_LEVEL LOW RUN_TYPE ${RUN} - PREFERRED_DIAG_LIBRARY ELPA - WALLTIME ${TIME} + WALLTIME ${TIME} &END GLOBAL + &MOTION - - - &GEO_OPT - TYPE MINIMIZATION - OPTIMIZER BFGS - MAX_ITER 300 + &CONSTRAINT + &FIXED_ATOMS + LIST 5 6 7 8 13 14 15 16 21 22 23 24 29 30 31 32 37 38 39 40 45 46 47 48 53 54 55 56 61 62 63 + LIST 64 69 70 71 72 77 78 79 80 85 86 87 88 93 94 95 96 101 102 103 104 109 110 111 112 117 118 119 120 125 + LIST 126 127 128 133 134 135 136 141 142 143 144 149 150 151 152 157 158 159 160 165 166 167 168 173 + LIST 174 175 176 181 182 183 184 189 190 191 192 197 198 199 200 205 206 207 208 213 214 215 216 221 222 223 + LIST 224 229 230 231 232 237 238 239 240 245 246 247 248 253 254 255 256 261 262 263 264 269 + LIST 270 271 272 277 278 279 280 285 286 287 288 + &END FIXED_ATOMS + &END CONSTRAINT + &GEO_OPT MAX_FORCE ${FORCE} + MAX_ITER 300 + OPTIMIZER BFGS RMS_FORCE ${FORCE} + TYPE MINIMIZATION &BFGS -# TRUST_RADIUS 0.05 + # TRUST_RADIUS 0.05 @if ${HESSIAN} == 1 RESTART_HESSIAN RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-BFGS.Hessian @endif - &END - &END GEO_OPT - + &END BFGS + &END GEO_OPT &PRINT + &RESTART + ADD_LAST NUMERIC + &EACH + MD 1 + &END EACH + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY &TRAJECTORY &EACH MD 1 - &END - &END - &RESTART - &EACH - MD 1 - &END - ADD_LAST NUMERIC - &END - &RESTART_HISTORY OFF - &END - &END - - &CONSTRAINT - &FIXED_ATOMS -LIST 5 6 7 8 13 14 15 16 21 22 23 24 29 30 31 32 37 38 39 40 45 46 47 48 53 54 55 56 61 62 63 -LIST 64 69 70 71 72 77 78 79 80 85 86 87 88 93 94 95 96 101 102 103 104 109 110 111 112 117 118 119 120 125 -LIST 126 127 128 133 134 135 136 141 142 143 144 149 150 151 152 157 158 159 160 165 166 167 168 173 -LIST 174 175 176 181 182 183 184 189 190 191 192 197 198 199 200 205 206 207 208 213 214 215 216 221 222 223 -LIST 224 229 230 231 232 237 238 239 240 245 246 247 248 253 254 255 256 261 262 263 264 269 -LIST 270 271 272 277 278 279 280 285 286 287 288 - &END FIXED_ATOMS - - &END CONSTRAINT - + &END EACH + &END TRAJECTORY + &END PRINT &END MOTION &FORCE_EVAL METHOD QS - &PRINT - &FORCES OFF - &EACH - QS_SCF 0 - &END - FILENAME =${PROJECT}.forces - ADD_LAST NUMERIC - &END - - &DISTRIBUTION - &END - &END &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS - RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-RESTART.wfn + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS + RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-RESTART.wfn &MGRID - NGRIDS ${NG} CUTOFF ${CUTOFF} + NGRIDS ${NG} REL_CUTOFF ${RELCUTOFF} &END MGRID &QS + EXTRAPOLATION PS + EXTRAPOLATION_ORDER 4 METHOD GPW - EXTRAPOLATION PS - EXTRAPOLATION_ORDER 4 &END QS &SCF - SCF_GUESS ${GUESS} + ADDED_MOS ${ADDED} + CHOLESKY INVERSE_DBCSR EPS_SCF ${EPSSCF} MAX_SCF ${MAXSCF} - ADDED_MOS ${ADDED} - CHOLESKY INVERSE_DBCSR - &SMEAR ON - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE [K] 300 - &END SMEAR + SCF_GUESS ${GUESS} &DIAGONALIZATION - ALGORITHM STANDARD - EPS_ADAPT 0.01 + ALGORITHM STANDARD + EPS_ADAPT 0.01 &END DIAGONALIZATION &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.2 - BETA 1.5 - NBROYDEN 8 - &END + ALPHA 0.2 + BETA 1.5 + METHOD BROYDEN_MIXING + NBROYDEN 8 + &END MIXING &PRINT &RESTART - &EACH - QS_SCF 50 - &END ADD_LAST NUMERIC - &END - &END + &EACH + QS_SCF 50 + &END EACH + &END RESTART + &END PRINT + &SMEAR ON + ELECTRONIC_TEMPERATURE [K] 300 + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC - &XC_FUNCTIONAL - &PBE - &END - &END XC_FUNCTIONAL - &XC_GRID - XC_SMOOTH_RHO NN50 - XC_DERIV NN50_SMOOTH - &END &VDW_POTENTIAL @if ${VV10} == 1 - POTENTIAL_TYPE NON_LOCAL + POTENTIAL_TYPE NON_LOCAL &NON_LOCAL + KERNEL_FILE_NAME rVV10_kernel_table.dat TYPE RVV10 VERBOSE_OUTPUT - KERNEL_FILE_NAME rVV10_kernel_table.dat &END NON_LOCAL @endif @if ${D3} == 1 - POTENTIAL_TYPE PAIR_POTENTIAL - &PAIR_POTENTIAL - TYPE DFTD3 + POTENTIAL_TYPE PAIR_POTENTIAL + &PAIR_POTENTIAL CALCULATE_C9_TERM .TRUE. - REFERENCE_C9_TERM .TRUE. + EPS_CN 1.0E-6 PARAMETER_FILE_NAME dftd3.dat -! VERBOSE_OUTPUT .TRUE. + REFERENCE_C9_TERM .TRUE. + ! VERBOSE_OUTPUT .TRUE. REFERENCE_FUNCTIONAL PBE R_CUTOFF [angstrom] 16. - EPS_CN 1.0E-6 - &END + TYPE DFTD3 + &END PAIR_POTENTIAL @endif &END VDW_POTENTIAL + &XC_FUNCTIONAL + &PBE + &END PBE + &END XC_FUNCTIONAL + &XC_GRID + XC_DERIV NN50_SMOOTH + XC_SMOOTH_RHO NN50 + &END XC_GRID &END XC - @if ${WANNIER} == 1 &LOCALIZE - METHOD JACOBI - EPS_LOCALIZATION 1.0E-4 - OUT_ITER_EACH 10 - MAX_ITER 6000 - EPS_OCCUPATION 1.E-4 - &PRINT - &WANNIER_CENTERS + EPS_LOCALIZATION 1.0E-4 + EPS_OCCUPATION 1.E-4 + MAX_ITER 6000 + METHOD JACOBI + OUT_ITER_EACH 10 + &PRINT + &LOC_RESTART + &END LOC_RESTART + &WANNIER_CENTERS IONS+CENTERS - &END - &WANNIER_SPREADS - &END - &LOC_RESTART - &END - &END - &END + &END WANNIER_CENTERS + &WANNIER_SPREADS + &END WANNIER_SPREADS + &END PRINT + &END LOCALIZE @endif - &PRINT @if ${CUBE} == 1 - &MULLIKEN - FILENAME =${PROJECT}.mulliken - &END - &tot_density_cube - &EACH - QS_SCF 0 - &END - ADD_LAST NUMERIC - &END - &V_HARTREE_CUBE - FILENAME =${PROJECT}_espot.cube - &END - &ELF_CUBE - &EACH - QS_SCF 0 - &END + &MULLIKEN + FILENAME =${PROJECT}.mulliken + &END MULLIKEN + &TOT_DENSITY_CUBE ADD_LAST NUMERIC - &END + &EACH + QS_SCF 0 + &END EACH + &END TOT_DENSITY_CUBE + &V_HARTREE_CUBE + FILENAME =${PROJECT}_espot.cube + &END V_HARTREE_CUBE + &ELF_CUBE + ADD_LAST NUMERIC + &EACH + QS_SCF 0 + &END EACH + &END ELF_CUBE @endif @if ${STM} == 1 &STM - TH_TORB S BIAS [eV] -2.0 -1.0 1.0 2.0 - &END + TH_TORB S + &END STM @endif - @if ${PDOS} ==1 &PDOS - NLUMO 2500 COMPONENTS -# Rh pore, under N pore, 74 atoms + NLUMO 2500 + # Rh pore, under N pore, 74 atoms &LDOS - LIST 252 107 268 100 41 266 34 179 163 249 146 154 242 281 185 194 273 233 202 - LIST 106 225 98 43 35 178 265 250 161 260 4 27 177 162 137 114 59 58 60 20 83 11 - LIST 210 217 66 91 50 75 82 81 19 121 130 12 171 257 122 258 129 2 52 67 169 170 - LIST 26 74 18 10 89 218 115 139 209 123 131 - COMPONENTS - &END - -# Rh wire, under B wire, 40 atoms + COMPONENTS + LIST 252 107 268 100 41 266 34 179 163 249 146 154 242 281 185 194 273 233 202 + LIST 106 225 98 43 35 178 265 250 161 260 4 27 177 162 137 114 59 58 60 20 83 11 + LIST 210 217 66 91 50 75 82 81 19 121 130 12 171 257 122 258 129 2 52 67 169 170 + LIST 26 74 18 10 89 218 115 139 209 123 131 + &END LDOS + # Rh wire, under B wire, 40 atoms &LDOS - LIST 1 9 17 25 36 44 49 57 65 76 84 92 97 105 116 124 132 140 145 147 148 156 164 - LIST 172 180 188 193 195 196 203 204 227 228 234 235 236 243 251 259 267 - LIST 275 282 283 284 - COMPONENTS - &END + COMPONENTS + LIST 1 9 17 25 36 44 49 57 65 76 84 92 97 105 116 124 132 140 145 147 148 156 164 + LIST 172 180 188 193 195 196 203 204 227 228 234 235 236 243 251 259 267 + LIST 275 282 283 284 + &END LDOS &END PDOS @endif - - &END PRINT - - + &END PRINT &END DFT + &PRINT + &DISTRIBUTION + &END DISTRIBUTION + &FORCES OFF + ADD_LAST NUMERIC + FILENAME =${PROJECT}.forces + &EACH + QS_SCF 0 + &END EACH + &END FORCES + &END PRINT &SUBSYS &CELL - A 64.50562 0.00000 0.00000 - B 16.12643 27.93182 0.00000 - C 0.00000 0.00000 30.00000 + A 64.50562 0.00000 0.00000 + B 16.12643 27.93182 0.00000 + C 0.00000 0.00000 30.00000 &END CELL - - &TOPOLOGY - COORD_FILE_NAME ${XYZ} - COORDINATE XYZ - CONNECTIVITY OFF - &END TOPOLOGY &KIND Rh BASIS_SET SZVP-MOLOPT-SR-GTH-q9 POTENTIAL GTH-PBE-q9 &END KIND - &KIND B BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q3 - &END + &END KIND &KIND N BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q5 - &END - + &END KIND &KIND Ar BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q8 &END KIND + &TOPOLOGY + CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ${XYZ} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL @if ${RESTART} == 1 &EXT_RESTART - RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-1.restart - RESTART_COUNTERS T - RESTART_POS T - RESTART_BAND T -&END -@endif + RESTART_BAND T + RESTART_COUNTERS T + RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-1.restart + RESTART_POS T +&END EXT_RESTART + +@endif \ No newline at end of file diff --git a/benchmarks/QS_diag/nm221_pbed3_bench.inp b/benchmarks/QS_diag/nm221_pbed3_bench.inp index fa8320872f..e9d7c71356 100644 --- a/benchmarks/QS_diag/nm221_pbed3_bench.inp +++ b/benchmarks/QS_diag/nm221_pbed3_bench.inp @@ -3,19 +3,15 @@ @SET PROJECT nm221_pbed3_el_chd @SET RESFILE nm221_pbed3_p @SET XYZ ${INPDIR}/nm221_pbed3_opt.xyz - @SET RUN ENERGY_FORCE @SET TIME 40000 - @SET RESTART 0 @SET HESSIAN 0 @SET PROPERTIES 0 @SET GUESS ATOMIC - @SET LSD 0 @SET VV10 0 @SET D3 1 - @SET MAXSCF 10 @SET EPSSCF 1.E-7 @SET FORCE 1.E-4 @@ -23,224 +19,211 @@ @SET CUTOFF 500 @SET NG 5 @SET ADDED 2000 - @SET WANNIER 0 @SET STM 0 @SET CUBE 0 @SET PDOS 0 - - &GLOBAL + PREFERRED_DIAG_LIBRARY ELPA + PRINT_LEVEL LOW PROJECT ${PROJECT} - PRINT_LEVEL LOW RUN_TYPE ${RUN} - PREFERRED_DIAG_LIBRARY ELPA - WALLTIME ${TIME} + WALLTIME ${TIME} &END GLOBAL &FORCE_EVAL METHOD QS - &PRINT - &FORCES OFF - &EACH - QS_SCF 0 - &END - FILENAME =${PROJECT}.forces - ADD_LAST NUMERIC - &END - - &DISTRIBUTION - &END - &END &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS - RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-RESTART.wfn + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS + RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-RESTART.wfn &MGRID - NGRIDS ${NG} CUTOFF ${CUTOFF} + NGRIDS ${NG} REL_CUTOFF ${RELCUTOFF} &END MGRID &QS + EXTRAPOLATION PS + EXTRAPOLATION_ORDER 4 METHOD GPW - EXTRAPOLATION PS - EXTRAPOLATION_ORDER 4 &END QS &SCF - SCF_GUESS ${GUESS} + ADDED_MOS ${ADDED} + CHOLESKY INVERSE_DBCSR EPS_SCF ${EPSSCF} MAX_SCF ${MAXSCF} - ADDED_MOS ${ADDED} - CHOLESKY INVERSE_DBCSR - &SMEAR ON - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE [K] 300 - &END SMEAR + SCF_GUESS ${GUESS} &DIAGONALIZATION - ALGORITHM STANDARD - EPS_ADAPT 0.01 + ALGORITHM STANDARD + EPS_ADAPT 0.01 &END DIAGONALIZATION &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.2 - BETA 1.5 - NBROYDEN 8 - &END + ALPHA 0.2 + BETA 1.5 + METHOD BROYDEN_MIXING + NBROYDEN 8 + &END MIXING &PRINT &RESTART - &EACH - QS_SCF 50 - &END ADD_LAST NUMERIC - &END - &END + &EACH + QS_SCF 50 + &END EACH + &END RESTART + &END PRINT + &SMEAR ON + ELECTRONIC_TEMPERATURE [K] 300 + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC - &XC_FUNCTIONAL - &PBE - &END - &END XC_FUNCTIONAL - &XC_GRID - XC_SMOOTH_RHO NN50 - XC_DERIV NN50_SMOOTH - &END &VDW_POTENTIAL @if ${VV10} == 1 - POTENTIAL_TYPE NON_LOCAL + POTENTIAL_TYPE NON_LOCAL &NON_LOCAL + KERNEL_FILE_NAME rVV10_kernel_table.dat TYPE RVV10 VERBOSE_OUTPUT - KERNEL_FILE_NAME rVV10_kernel_table.dat &END NON_LOCAL @endif @if ${D3} == 1 - POTENTIAL_TYPE PAIR_POTENTIAL - &PAIR_POTENTIAL - TYPE DFTD3 + POTENTIAL_TYPE PAIR_POTENTIAL + &PAIR_POTENTIAL CALCULATE_C9_TERM .TRUE. - REFERENCE_C9_TERM .TRUE. + EPS_CN 1.0E-6 PARAMETER_FILE_NAME dftd3.dat -! VERBOSE_OUTPUT .TRUE. + REFERENCE_C9_TERM .TRUE. + ! VERBOSE_OUTPUT .TRUE. REFERENCE_FUNCTIONAL PBE R_CUTOFF [angstrom] 16. - EPS_CN 1.0E-6 - &END + TYPE DFTD3 + &END PAIR_POTENTIAL @endif &END VDW_POTENTIAL + &XC_FUNCTIONAL + &PBE + &END PBE + &END XC_FUNCTIONAL + &XC_GRID + XC_DERIV NN50_SMOOTH + XC_SMOOTH_RHO NN50 + &END XC_GRID &END XC - @if ${WANNIER} == 1 &LOCALIZE - METHOD JACOBI - EPS_LOCALIZATION 1.0E-4 - OUT_ITER_EACH 10 - MAX_ITER 6000 - EPS_OCCUPATION 1.E-4 - &PRINT - &WANNIER_CENTERS + EPS_LOCALIZATION 1.0E-4 + EPS_OCCUPATION 1.E-4 + MAX_ITER 6000 + METHOD JACOBI + OUT_ITER_EACH 10 + &PRINT + &LOC_RESTART + &END LOC_RESTART + &WANNIER_CENTERS IONS+CENTERS - &END - &WANNIER_SPREADS - &END - &LOC_RESTART - &END - &END - &END + &END WANNIER_CENTERS + &WANNIER_SPREADS + &END WANNIER_SPREADS + &END PRINT + &END LOCALIZE @endif - &PRINT @if ${CUBE} == 1 - &MULLIKEN - FILENAME =${PROJECT}.mulliken - &END - &tot_density_cube - &EACH - QS_SCF 0 - &END - ADD_LAST NUMERIC - &END - &V_HARTREE_CUBE - FILENAME =${PROJECT}_espot.cube - &END - &ELF_CUBE - &EACH - QS_SCF 0 - &END + &MULLIKEN + FILENAME =${PROJECT}.mulliken + &END MULLIKEN + &TOT_DENSITY_CUBE ADD_LAST NUMERIC - &END + &EACH + QS_SCF 0 + &END EACH + &END TOT_DENSITY_CUBE + &V_HARTREE_CUBE + FILENAME =${PROJECT}_espot.cube + &END V_HARTREE_CUBE + &ELF_CUBE + ADD_LAST NUMERIC + &EACH + QS_SCF 0 + &END EACH + &END ELF_CUBE @endif @if ${STM} == 1 &STM - TH_TORB S BIAS [eV] -2.0 -1.0 1.0 2.0 - &END + TH_TORB S + &END STM @endif - @if ${PDOS} ==1 &PDOS - NLUMO 2500 COMPONENTS -# Rh pore, under N pore, 74 atoms + NLUMO 2500 + # Rh pore, under N pore, 74 atoms &LDOS - LIST 252 107 268 100 41 266 34 179 163 249 146 154 242 281 185 194 273 233 202 - LIST 106 225 98 43 35 178 265 250 161 260 4 27 177 162 137 114 59 58 60 20 83 11 - LIST 210 217 66 91 50 75 82 81 19 121 130 12 171 257 122 258 129 2 52 67 169 170 - LIST 26 74 18 10 89 218 115 139 209 123 131 - COMPONENTS - &END - -# Rh wire, under B wire, 40 atoms + COMPONENTS + LIST 252 107 268 100 41 266 34 179 163 249 146 154 242 281 185 194 273 233 202 + LIST 106 225 98 43 35 178 265 250 161 260 4 27 177 162 137 114 59 58 60 20 83 11 + LIST 210 217 66 91 50 75 82 81 19 121 130 12 171 257 122 258 129 2 52 67 169 170 + LIST 26 74 18 10 89 218 115 139 209 123 131 + &END LDOS + # Rh wire, under B wire, 40 atoms &LDOS - LIST 1 9 17 25 36 44 49 57 65 76 84 92 97 105 116 124 132 140 145 147 148 156 164 - LIST 172 180 188 193 195 196 203 204 227 228 234 235 236 243 251 259 267 - LIST 275 282 283 284 - COMPONENTS - &END + COMPONENTS + LIST 1 9 17 25 36 44 49 57 65 76 84 92 97 105 116 124 132 140 145 147 148 156 164 + LIST 172 180 188 193 195 196 203 204 227 228 234 235 236 243 251 259 267 + LIST 275 282 283 284 + &END LDOS &END PDOS @endif - - &END PRINT - - + &END PRINT &END DFT + &PRINT + &DISTRIBUTION + &END DISTRIBUTION + &FORCES OFF + ADD_LAST NUMERIC + FILENAME =${PROJECT}.forces + &EACH + QS_SCF 0 + &END EACH + &END FORCES + &END PRINT &SUBSYS &CELL - A 64.50562 0.00000 0.00000 - B 32.25286 55.86364 0.00000 - C 0.00000 0.00000 30.0 + A 64.50562 0.00000 0.00000 + B 32.25286 55.86364 0.00000 + C 0.00000 0.00000 30.0 &END CELL - - &TOPOLOGY - COORD_FILE_NAME ${XYZ} - COORDINATE XYZ - CONNECTIVITY OFF - &END TOPOLOGY &KIND Rh BASIS_SET SZVP-MOLOPT-SR-GTH-q9 POTENTIAL GTH-PBE-q9 &END KIND - &KIND B BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q3 - &END + &END KIND &KIND N BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q5 - &END - + &END KIND &KIND Ar BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q8 &END KIND + &TOPOLOGY + CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ${XYZ} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL @if ${RESTART} == 1 &EXT_RESTART - RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-1.restart - RESTART_COUNTERS T - RESTART_POS T - RESTART_BAND T -&END -@endif + RESTART_BAND T + RESTART_COUNTERS T + RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-1.restart + RESTART_POS T +&END EXT_RESTART + +@endif \ No newline at end of file diff --git a/benchmarks/QS_diag/nm321_pbed3_bench.inp b/benchmarks/QS_diag/nm321_pbed3_bench.inp index a2849e303f..f33f986340 100644 --- a/benchmarks/QS_diag/nm321_pbed3_bench.inp +++ b/benchmarks/QS_diag/nm321_pbed3_bench.inp @@ -3,19 +3,15 @@ @SET PROJECT nm321_pbed3_el_chd @SET RESFILE nm321_pbed3_p @SET XYZ ${INPDIR}/nm321_pbed3_opt.xyz - @SET RUN ENERGY_FORCE @SET TIME 40000 - @SET RESTART 0 @SET HESSIAN 0 @SET PROPERTIES 0 @SET GUESS ATOMIC - @SET LSD 0 @SET VV10 0 @SET D3 1 - @SET MAXSCF 10 @SET EPSSCF 1.E-7 @SET FORCE 1.E-4 @@ -23,225 +19,212 @@ @SET CUTOFF 500 @SET NG 5 @SET ADDED 2600 - @SET WANNIER 0 @SET STM 0 @SET CUBE 0 @SET PDOS 0 - - &GLOBAL - PROJECT ${PROJECT} - PRINT_LEVEL LOW - RUN_TYPE ${RUN} - PREFERRED_DIAG_LIBRARY ELPA EXTENDED_FFT_LENGTHS T - WALLTIME ${TIME} + PREFERRED_DIAG_LIBRARY ELPA + PRINT_LEVEL LOW + PROJECT ${PROJECT} + RUN_TYPE ${RUN} + WALLTIME ${TIME} &END GLOBAL &FORCE_EVAL METHOD QS - &PRINT - &FORCES OFF - &EACH - QS_SCF 0 - &END - FILENAME =${PROJECT}.forces - ADD_LAST NUMERIC - &END - - &DISTRIBUTION - &END - &END &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS - RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-RESTART.wfn + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS + RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-RESTART.wfn &MGRID - NGRIDS ${NG} CUTOFF ${CUTOFF} + NGRIDS ${NG} REL_CUTOFF ${RELCUTOFF} &END MGRID &QS + EXTRAPOLATION PS + EXTRAPOLATION_ORDER 4 METHOD GPW - EXTRAPOLATION PS - EXTRAPOLATION_ORDER 4 &END QS &SCF - SCF_GUESS ${GUESS} + ADDED_MOS ${ADDED} + CHOLESKY INVERSE_DBCSR EPS_SCF ${EPSSCF} MAX_SCF ${MAXSCF} - ADDED_MOS ${ADDED} - CHOLESKY INVERSE_DBCSR - &SMEAR ON - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE [K] 300 - &END SMEAR + SCF_GUESS ${GUESS} &DIAGONALIZATION - ALGORITHM STANDARD - EPS_ADAPT 0.01 + ALGORITHM STANDARD + EPS_ADAPT 0.01 &END DIAGONALIZATION &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.2 - BETA 1.5 - NBROYDEN 8 - &END + ALPHA 0.2 + BETA 1.5 + METHOD BROYDEN_MIXING + NBROYDEN 8 + &END MIXING &PRINT &RESTART - &EACH - QS_SCF 50 - &END ADD_LAST NUMERIC - &END - &END + &EACH + QS_SCF 50 + &END EACH + &END RESTART + &END PRINT + &SMEAR ON + ELECTRONIC_TEMPERATURE [K] 300 + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC - &XC_FUNCTIONAL - &PBE - &END - &END XC_FUNCTIONAL - &XC_GRID - XC_SMOOTH_RHO NN50 - XC_DERIV NN50_SMOOTH - &END &VDW_POTENTIAL @if ${VV10} == 1 - POTENTIAL_TYPE NON_LOCAL + POTENTIAL_TYPE NON_LOCAL &NON_LOCAL + KERNEL_FILE_NAME rVV10_kernel_table.dat TYPE RVV10 VERBOSE_OUTPUT - KERNEL_FILE_NAME rVV10_kernel_table.dat &END NON_LOCAL @endif @if ${D3} == 1 - POTENTIAL_TYPE PAIR_POTENTIAL - &PAIR_POTENTIAL - TYPE DFTD3 + POTENTIAL_TYPE PAIR_POTENTIAL + &PAIR_POTENTIAL CALCULATE_C9_TERM .TRUE. - REFERENCE_C9_TERM .TRUE. + EPS_CN 1.0E-6 PARAMETER_FILE_NAME dftd3.dat -! VERBOSE_OUTPUT .TRUE. + REFERENCE_C9_TERM .TRUE. + ! VERBOSE_OUTPUT .TRUE. REFERENCE_FUNCTIONAL PBE R_CUTOFF [angstrom] 16. - EPS_CN 1.0E-6 - &END + TYPE DFTD3 + &END PAIR_POTENTIAL @endif &END VDW_POTENTIAL + &XC_FUNCTIONAL + &PBE + &END PBE + &END XC_FUNCTIONAL + &XC_GRID + XC_DERIV NN50_SMOOTH + XC_SMOOTH_RHO NN50 + &END XC_GRID &END XC - @if ${WANNIER} == 1 &LOCALIZE - METHOD JACOBI - EPS_LOCALIZATION 1.0E-4 - OUT_ITER_EACH 10 - MAX_ITER 6000 - EPS_OCCUPATION 1.E-4 - &PRINT - &WANNIER_CENTERS + EPS_LOCALIZATION 1.0E-4 + EPS_OCCUPATION 1.E-4 + MAX_ITER 6000 + METHOD JACOBI + OUT_ITER_EACH 10 + &PRINT + &LOC_RESTART + &END LOC_RESTART + &WANNIER_CENTERS IONS+CENTERS - &END - &WANNIER_SPREADS - &END - &LOC_RESTART - &END - &END - &END + &END WANNIER_CENTERS + &WANNIER_SPREADS + &END WANNIER_SPREADS + &END PRINT + &END LOCALIZE @endif - &PRINT @if ${CUBE} == 1 - &MULLIKEN - FILENAME =${PROJECT}.mulliken - &END - &tot_density_cube - &EACH - QS_SCF 0 - &END - ADD_LAST NUMERIC - &END - &V_HARTREE_CUBE - FILENAME =${PROJECT}_espot.cube - &END - &ELF_CUBE - &EACH - QS_SCF 0 - &END + &MULLIKEN + FILENAME =${PROJECT}.mulliken + &END MULLIKEN + &TOT_DENSITY_CUBE ADD_LAST NUMERIC - &END + &EACH + QS_SCF 0 + &END EACH + &END TOT_DENSITY_CUBE + &V_HARTREE_CUBE + FILENAME =${PROJECT}_espot.cube + &END V_HARTREE_CUBE + &ELF_CUBE + ADD_LAST NUMERIC + &EACH + QS_SCF 0 + &END EACH + &END ELF_CUBE @endif @if ${STM} == 1 &STM - TH_TORB S BIAS [eV] -2.0 -1.0 1.0 2.0 - &END + TH_TORB S + &END STM @endif - @if ${PDOS} ==1 &PDOS - NLUMO 2500 COMPONENTS -# Rh pore, under N pore, 74 atoms + NLUMO 2500 + # Rh pore, under N pore, 74 atoms &LDOS - LIST 252 107 268 100 41 266 34 179 163 249 146 154 242 281 185 194 273 233 202 - LIST 106 225 98 43 35 178 265 250 161 260 4 27 177 162 137 114 59 58 60 20 83 11 - LIST 210 217 66 91 50 75 82 81 19 121 130 12 171 257 122 258 129 2 52 67 169 170 - LIST 26 74 18 10 89 218 115 139 209 123 131 - COMPONENTS - &END - -# Rh wire, under B wire, 40 atoms + COMPONENTS + LIST 252 107 268 100 41 266 34 179 163 249 146 154 242 281 185 194 273 233 202 + LIST 106 225 98 43 35 178 265 250 161 260 4 27 177 162 137 114 59 58 60 20 83 11 + LIST 210 217 66 91 50 75 82 81 19 121 130 12 171 257 122 258 129 2 52 67 169 170 + LIST 26 74 18 10 89 218 115 139 209 123 131 + &END LDOS + # Rh wire, under B wire, 40 atoms &LDOS - LIST 1 9 17 25 36 44 49 57 65 76 84 92 97 105 116 124 132 140 145 147 148 156 164 - LIST 172 180 188 193 195 196 203 204 227 228 234 235 236 243 251 259 267 - LIST 275 282 283 284 - COMPONENTS - &END + COMPONENTS + LIST 1 9 17 25 36 44 49 57 65 76 84 92 97 105 116 124 132 140 145 147 148 156 164 + LIST 172 180 188 193 195 196 203 204 227 228 234 235 236 243 251 259 267 + LIST 275 282 283 284 + &END LDOS &END PDOS @endif - - &END PRINT - - + &END PRINT &END DFT + &PRINT + &DISTRIBUTION + &END DISTRIBUTION + &FORCES OFF + ADD_LAST NUMERIC + FILENAME =${PROJECT}.forces + &EACH + QS_SCF 0 + &END EACH + &END FORCES + &END PRINT &SUBSYS &CELL - A 96.75844 0.00000 0.00000 - B 32.25286 55.86364 0.00000 - C 0.00000 0.00000 30.0 + A 96.75844 0.00000 0.00000 + B 32.25286 55.86364 0.00000 + C 0.00000 0.00000 30.0 &END CELL - - &TOPOLOGY - COORD_FILE_NAME ${XYZ} - COORDINATE XYZ - CONNECTIVITY OFF - &END TOPOLOGY &KIND Rh BASIS_SET SZVP-MOLOPT-SR-GTH-q9 POTENTIAL GTH-PBE-q9 &END KIND - &KIND B BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q3 - &END + &END KIND &KIND N BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q5 - &END - + &END KIND &KIND Ar BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q8 &END KIND + &TOPOLOGY + CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ${XYZ} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL @if ${RESTART} == 1 &EXT_RESTART - RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-1.restart - RESTART_COUNTERS T - RESTART_POS T - RESTART_BAND T -&END -@endif + RESTART_BAND T + RESTART_COUNTERS T + RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-1.restart + RESTART_POS T +&END EXT_RESTART + +@endif \ No newline at end of file diff --git a/benchmarks/QS_diag/nm_pbed3_bench.inp b/benchmarks/QS_diag/nm_pbed3_bench.inp index c453a18d04..e3849bbfe2 100644 --- a/benchmarks/QS_diag/nm_pbed3_bench.inp +++ b/benchmarks/QS_diag/nm_pbed3_bench.inp @@ -3,19 +3,15 @@ @SET PROJECT nm_pbed3_el_chd @SET RESFILE nm_pbed3_p @SET XYZ ${INPDIR}/nm_pbed3_opt.xyz - @SET RUN ENERGY_FORCE @SET TIME 40000 - @SET RESTART 0 @SET HESSIAN 0 @SET PROPERTIES 0 @SET GUESS ATOMIC - @SET LSD 0 @SET VV10 0 @SET D3 1 - @SET MAXSCF 10 @SET EPSSCF 1.E-7 @SET FORCE 1.E-4 @@ -23,271 +19,253 @@ @SET CUTOFF 500 @SET NG 5 @SET ADDED 700 - @SET WANNIER 0 @SET STM 0 @SET CUBE 0 @SET PDOS 0 - - &GLOBAL + PREFERRED_DIAG_LIBRARY ELPA + PRINT_LEVEL LOW PROJECT ${PROJECT} - PRINT_LEVEL LOW RUN_TYPE ${RUN} - PREFERRED_DIAG_LIBRARY ELPA - WALLTIME ${TIME} + WALLTIME ${TIME} &END GLOBAL + &MOTION - - - &GEO_OPT - TYPE MINIMIZATION - OPTIMIZER BFGS - MAX_ITER 300 + &CONSTRAINT + &FIXED_ATOMS + LIST 5 6 7 8 13 14 15 16 21 22 23 24 29 30 31 32 37 38 39 40 45 46 47 48 53 54 55 56 61 62 63 + LIST 64 69 70 71 72 77 78 79 80 85 86 87 88 93 94 95 96 101 102 103 104 109 110 111 112 117 118 119 120 125 + LIST 126 127 128 133 134 135 136 141 142 143 144 149 150 151 152 157 158 159 160 165 166 167 168 173 + LIST 174 175 176 181 182 183 184 189 190 191 192 197 198 199 200 205 206 207 208 213 214 215 216 221 222 223 + LIST 224 229 230 231 232 237 238 239 240 245 246 247 248 253 254 255 256 261 262 263 264 269 + LIST 270 271 272 277 278 279 280 285 286 287 288 + &END FIXED_ATOMS + &END CONSTRAINT + &GEO_OPT MAX_FORCE ${FORCE} + MAX_ITER 300 + OPTIMIZER BFGS RMS_FORCE ${FORCE} + TYPE MINIMIZATION &BFGS -# TRUST_RADIUS 0.05 + # TRUST_RADIUS 0.05 @if ${HESSIAN} == 1 RESTART_HESSIAN RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-BFGS.Hessian @endif - &END - &END GEO_OPT - + &END BFGS + &END GEO_OPT &PRINT + &RESTART + ADD_LAST NUMERIC + &EACH + MD 1 + &END EACH + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY &TRAJECTORY &EACH MD 1 - &END - &END - &RESTART - &EACH - MD 1 - &END - ADD_LAST NUMERIC - &END - &RESTART_HISTORY OFF - &END - &END - - &CONSTRAINT - &FIXED_ATOMS -LIST 5 6 7 8 13 14 15 16 21 22 23 24 29 30 31 32 37 38 39 40 45 46 47 48 53 54 55 56 61 62 63 -LIST 64 69 70 71 72 77 78 79 80 85 86 87 88 93 94 95 96 101 102 103 104 109 110 111 112 117 118 119 120 125 -LIST 126 127 128 133 134 135 136 141 142 143 144 149 150 151 152 157 158 159 160 165 166 167 168 173 -LIST 174 175 176 181 182 183 184 189 190 191 192 197 198 199 200 205 206 207 208 213 214 215 216 221 222 223 -LIST 224 229 230 231 232 237 238 239 240 245 246 247 248 253 254 255 256 261 262 263 264 269 -LIST 270 271 272 277 278 279 280 285 286 287 288 - &END FIXED_ATOMS - - &END CONSTRAINT - + &END EACH + &END TRAJECTORY + &END PRINT &END MOTION &FORCE_EVAL METHOD QS - &PRINT - &FORCES OFF - &EACH - QS_SCF 0 - &END - FILENAME =${PROJECT}.forces - ADD_LAST NUMERIC - &END - - &DISTRIBUTION - &END - &END &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS - RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-RESTART.wfn + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS + RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-RESTART.wfn &MGRID - NGRIDS ${NG} CUTOFF ${CUTOFF} + NGRIDS ${NG} REL_CUTOFF ${RELCUTOFF} &END MGRID &QS + EXTRAPOLATION PS + EXTRAPOLATION_ORDER 4 METHOD GPW - EXTRAPOLATION PS - EXTRAPOLATION_ORDER 4 &END QS &SCF - SCF_GUESS ${GUESS} + ADDED_MOS ${ADDED} + CHOLESKY INVERSE_DBCSR EPS_SCF ${EPSSCF} MAX_SCF ${MAXSCF} - ADDED_MOS ${ADDED} - CHOLESKY INVERSE_DBCSR - &SMEAR ON - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE [K] 300 - &END SMEAR + SCF_GUESS ${GUESS} &DIAGONALIZATION - ALGORITHM STANDARD - EPS_ADAPT 0.01 + ALGORITHM STANDARD + EPS_ADAPT 0.01 &END DIAGONALIZATION &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.2 - BETA 1.5 - NBROYDEN 8 - &END + ALPHA 0.2 + BETA 1.5 + METHOD BROYDEN_MIXING + NBROYDEN 8 + &END MIXING &PRINT &RESTART - &EACH - QS_SCF 50 - &END ADD_LAST NUMERIC - &END - &END + &EACH + QS_SCF 50 + &END EACH + &END RESTART + &END PRINT + &SMEAR ON + ELECTRONIC_TEMPERATURE [K] 300 + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC - &XC_FUNCTIONAL - &PBE - &END - &END XC_FUNCTIONAL - &XC_GRID - XC_SMOOTH_RHO NN50 - XC_DERIV NN50_SMOOTH - &END &VDW_POTENTIAL @if ${VV10} == 1 - POTENTIAL_TYPE NON_LOCAL + POTENTIAL_TYPE NON_LOCAL &NON_LOCAL + KERNEL_FILE_NAME rVV10_kernel_table.dat TYPE RVV10 VERBOSE_OUTPUT - KERNEL_FILE_NAME rVV10_kernel_table.dat &END NON_LOCAL @endif @if ${D3} == 1 - POTENTIAL_TYPE PAIR_POTENTIAL - &PAIR_POTENTIAL - TYPE DFTD3 + POTENTIAL_TYPE PAIR_POTENTIAL + &PAIR_POTENTIAL CALCULATE_C9_TERM .TRUE. - REFERENCE_C9_TERM .TRUE. + EPS_CN 1.0E-6 PARAMETER_FILE_NAME dftd3.dat -! VERBOSE_OUTPUT .TRUE. + REFERENCE_C9_TERM .TRUE. + ! VERBOSE_OUTPUT .TRUE. REFERENCE_FUNCTIONAL PBE R_CUTOFF [angstrom] 16. - EPS_CN 1.0E-6 - &END + TYPE DFTD3 + &END PAIR_POTENTIAL @endif &END VDW_POTENTIAL + &XC_FUNCTIONAL + &PBE + &END PBE + &END XC_FUNCTIONAL + &XC_GRID + XC_DERIV NN50_SMOOTH + XC_SMOOTH_RHO NN50 + &END XC_GRID &END XC - @if ${WANNIER} == 1 &LOCALIZE - METHOD JACOBI - EPS_LOCALIZATION 1.0E-4 - OUT_ITER_EACH 10 - MAX_ITER 6000 - EPS_OCCUPATION 1.E-4 - &PRINT - &WANNIER_CENTERS + EPS_LOCALIZATION 1.0E-4 + EPS_OCCUPATION 1.E-4 + MAX_ITER 6000 + METHOD JACOBI + OUT_ITER_EACH 10 + &PRINT + &LOC_RESTART + &END LOC_RESTART + &WANNIER_CENTERS IONS+CENTERS - &END - &WANNIER_SPREADS - &END - &LOC_RESTART - &END - &END - &END + &END WANNIER_CENTERS + &WANNIER_SPREADS + &END WANNIER_SPREADS + &END PRINT + &END LOCALIZE @endif - &PRINT @if ${CUBE} == 1 - &MULLIKEN - FILENAME =${PROJECT}.mulliken - &END - &tot_density_cube - &EACH - QS_SCF 0 - &END - ADD_LAST NUMERIC - &END - &V_HARTREE_CUBE - FILENAME =${PROJECT}_espot.cube - &END - &ELF_CUBE - &EACH - QS_SCF 0 - &END + &MULLIKEN + FILENAME =${PROJECT}.mulliken + &END MULLIKEN + &TOT_DENSITY_CUBE ADD_LAST NUMERIC - &END + &EACH + QS_SCF 0 + &END EACH + &END TOT_DENSITY_CUBE + &V_HARTREE_CUBE + FILENAME =${PROJECT}_espot.cube + &END V_HARTREE_CUBE + &ELF_CUBE + ADD_LAST NUMERIC + &EACH + QS_SCF 0 + &END EACH + &END ELF_CUBE @endif @if ${STM} == 1 &STM - TH_TORB S BIAS [eV] -2.0 -1.0 1.0 2.0 - &END + TH_TORB S + &END STM @endif - @if ${PDOS} ==1 &PDOS - NLUMO 2500 COMPONENTS -# Rh pore, under N pore, 74 atoms + NLUMO 2500 + # Rh pore, under N pore, 74 atoms &LDOS - LIST 252 107 268 100 41 266 34 179 163 249 146 154 242 281 185 194 273 233 202 - LIST 106 225 98 43 35 178 265 250 161 260 4 27 177 162 137 114 59 58 60 20 83 11 - LIST 210 217 66 91 50 75 82 81 19 121 130 12 171 257 122 258 129 2 52 67 169 170 - LIST 26 74 18 10 89 218 115 139 209 123 131 - COMPONENTS - &END - -# Rh wire, under B wire, 40 atoms + COMPONENTS + LIST 252 107 268 100 41 266 34 179 163 249 146 154 242 281 185 194 273 233 202 + LIST 106 225 98 43 35 178 265 250 161 260 4 27 177 162 137 114 59 58 60 20 83 11 + LIST 210 217 66 91 50 75 82 81 19 121 130 12 171 257 122 258 129 2 52 67 169 170 + LIST 26 74 18 10 89 218 115 139 209 123 131 + &END LDOS + # Rh wire, under B wire, 40 atoms &LDOS - LIST 1 9 17 25 36 44 49 57 65 76 84 92 97 105 116 124 132 140 145 147 148 156 164 - LIST 172 180 188 193 195 196 203 204 227 228 234 235 236 243 251 259 267 - LIST 275 282 283 284 - COMPONENTS - &END + COMPONENTS + LIST 1 9 17 25 36 44 49 57 65 76 84 92 97 105 116 124 132 140 145 147 148 156 164 + LIST 172 180 188 193 195 196 203 204 227 228 234 235 236 243 251 259 267 + LIST 275 282 283 284 + &END LDOS &END PDOS @endif - - &END PRINT - - + &END PRINT &END DFT + &PRINT + &DISTRIBUTION + &END DISTRIBUTION + &FORCES OFF + ADD_LAST NUMERIC + FILENAME =${PROJECT}.forces + &EACH + QS_SCF 0 + &END EACH + &END FORCES + &END PRINT &SUBSYS &CELL - A 32.25281 0.00000 0.00000 - B 16.12643 27.93182 0.00000 - C 0.00000 0.00000 30.0 + A 32.25281 0.00000 0.00000 + B 16.12643 27.93182 0.00000 + C 0.00000 0.00000 30.0 &END CELL - - &TOPOLOGY - COORD_FILE_NAME ${XYZ} - COORDINATE XYZ - CONNECTIVITY OFF - &END TOPOLOGY &KIND Rh BASIS_SET SZVP-MOLOPT-SR-GTH-q9 POTENTIAL GTH-PBE-q9 &END KIND - &KIND B BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q3 - &END + &END KIND &KIND N BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q5 - &END - + &END KIND &KIND Ar BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q8 &END KIND + &TOPOLOGY + CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ${XYZ} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL @if ${RESTART} == 1 &EXT_RESTART - RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-1.restart - RESTART_COUNTERS T - RESTART_POS T - RESTART_BAND T -&END -@endif + RESTART_BAND T + RESTART_COUNTERS T + RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-1.restart + RESTART_POS T +&END EXT_RESTART + +@endif \ No newline at end of file diff --git a/benchmarks/QS_diag/nm_pbed3_gop.inp b/benchmarks/QS_diag/nm_pbed3_gop.inp index f9c383c924..d05165de11 100644 --- a/benchmarks/QS_diag/nm_pbed3_gop.inp +++ b/benchmarks/QS_diag/nm_pbed3_gop.inp @@ -3,288 +3,266 @@ @SET PROJECT nm_pbed3_gop @SET RESFILE nm_pbed3_gop @SET XYZ ${INPDIR}/nm_pbed3_init.xyz - @SET RUN GEO_OPT @SET TIME 40000 - @SET RESTART 0 @SET HESSIAN 0 @SET PROPERTIES 0 @SET GUESS RESTART - @SET LSD 0 @SET VV10 0 @SET D3 1 - @SET EPSSCF 5.E-7 @SET FORCE 1.E-4 - @SET WANNIER 0 @SET STM 0 @SET NG 5 @SET CUBE 0 @SET PDOS 0 - - &GLOBAL + PREFERRED_DIAG_LIBRARY ELPA + PRINT_LEVEL LOW PROJECT ${PROJECT} - PRINT_LEVEL LOW RUN_TYPE ${RUN} - PREFERRED_DIAG_LIBRARY ELPA - WALLTIME ${TIME} + WALLTIME ${TIME} &END GLOBAL + &MOTION - - - &GEO_OPT - TYPE MINIMIZATION - OPTIMIZER BFGS - MAX_ITER 300 + &CONSTRAINT + &FIXED_ATOMS + LIST 5 6 7 8 13 14 15 16 21 22 23 24 29 30 31 32 37 38 39 40 45 46 47 48 53 54 55 56 61 62 63 + LIST 64 69 70 71 72 77 78 79 80 85 86 87 88 93 94 95 96 101 102 103 104 109 110 111 112 117 118 119 120 125 + LIST 126 127 128 133 134 135 136 141 142 143 144 149 150 151 152 157 158 159 160 165 166 167 168 173 + LIST 174 175 176 181 182 183 184 189 190 191 192 197 198 199 200 205 206 207 208 213 214 215 216 221 222 223 + LIST 224 229 230 231 232 237 238 239 240 245 246 247 248 253 254 255 256 261 262 263 264 269 + LIST 270 271 272 277 278 279 280 285 286 287 288 + &END FIXED_ATOMS + &END CONSTRAINT + &GEO_OPT MAX_FORCE ${FORCE} + MAX_ITER 300 + OPTIMIZER BFGS RMS_FORCE ${FORCE} + TYPE MINIMIZATION &BFGS -# TRUST_RADIUS 0.05 + # TRUST_RADIUS 0.05 @if ${HESSIAN} == 1 RESTART_HESSIAN RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-BFGS.Hessian @endif - &END - &END GEO_OPT - + &END BFGS + &END GEO_OPT &PRINT + &RESTART + ADD_LAST NUMERIC + &EACH + MD 1 + &END EACH + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY &TRAJECTORY &EACH MD 1 - &END - &END - &RESTART - &EACH - MD 1 - &END - ADD_LAST NUMERIC - &END - &RESTART_HISTORY OFF - &END - &END - - &CONSTRAINT - &FIXED_ATOMS -LIST 5 6 7 8 13 14 15 16 21 22 23 24 29 30 31 32 37 38 39 40 45 46 47 48 53 54 55 56 61 62 63 -LIST 64 69 70 71 72 77 78 79 80 85 86 87 88 93 94 95 96 101 102 103 104 109 110 111 112 117 118 119 120 125 -LIST 126 127 128 133 134 135 136 141 142 143 144 149 150 151 152 157 158 159 160 165 166 167 168 173 -LIST 174 175 176 181 182 183 184 189 190 191 192 197 198 199 200 205 206 207 208 213 214 215 216 221 222 223 -LIST 224 229 230 231 232 237 238 239 240 245 246 247 248 253 254 255 256 261 262 263 264 269 -LIST 270 271 272 277 278 279 280 285 286 287 288 - &END FIXED_ATOMS - - &END CONSTRAINT - + &END EACH + &END TRAJECTORY + &END PRINT &END MOTION &FORCE_EVAL METHOD QS - &PRINT - &FORCES OFF - &EACH - QS_SCF 0 - &END - FILENAME =${PROJECT}.forces - ADD_LAST NUMERIC - &END - - &DISTRIBUTION - &END - &END &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS - RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-RESTART.wfn + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS + RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-RESTART.wfn &MGRID - NGRIDS ${NG} CUTOFF 500 + NGRIDS ${NG} REL_CUTOFF 50 &END MGRID &QS + EXTRAPOLATION PS + EXTRAPOLATION_ORDER 4 METHOD GPW - EXTRAPOLATION PS - EXTRAPOLATION_ORDER 4 &END QS &SCF - SCF_GUESS ${GUESS} + ADDED_MOS 700 + CHOLESKY INVERSE EPS_SCF ${EPSSCF} MAX_SCF 500 - ADDED_MOS 700 - CHOLESKY INVERSE - &SMEAR ON - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE [K] 300 - &END SMEAR + SCF_GUESS ${GUESS} &DIAGONALIZATION - ALGORITHM STANDARD - EPS_ADAPT 0.01 + ALGORITHM STANDARD + EPS_ADAPT 0.01 &END DIAGONALIZATION &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.2 - BETA 1.5 - NBROYDEN 8 - &END + ALPHA 0.2 + BETA 1.5 + METHOD BROYDEN_MIXING + NBROYDEN 8 + &END MIXING &PRINT &RESTART - &EACH - QS_SCF 50 - &END ADD_LAST NUMERIC - &END - &END + &EACH + QS_SCF 50 + &END EACH + &END RESTART + &END PRINT + &SMEAR ON + ELECTRONIC_TEMPERATURE [K] 300 + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC - &XC_FUNCTIONAL - &PBE - &END - &END XC_FUNCTIONAL - &XC_GRID - XC_SMOOTH_RHO NN50 - XC_DERIV NN50_SMOOTH - &END &VDW_POTENTIAL @if ${VV10} == 1 - POTENTIAL_TYPE NON_LOCAL + POTENTIAL_TYPE NON_LOCAL &NON_LOCAL + KERNEL_FILE_NAME rVV10_kernel_table.dat TYPE RVV10 VERBOSE_OUTPUT - KERNEL_FILE_NAME rVV10_kernel_table.dat &END NON_LOCAL @endif @if ${D3} == 1 - POTENTIAL_TYPE PAIR_POTENTIAL - &PAIR_POTENTIAL - TYPE DFTD3 + POTENTIAL_TYPE PAIR_POTENTIAL + &PAIR_POTENTIAL CALCULATE_C9_TERM .TRUE. - REFERENCE_C9_TERM .TRUE. + EPS_CN 1.0E-6 PARAMETER_FILE_NAME dftd3.dat -! VERBOSE_OUTPUT .TRUE. + REFERENCE_C9_TERM .TRUE. + ! VERBOSE_OUTPUT .TRUE. REFERENCE_FUNCTIONAL PBE R_CUTOFF [angstrom] 16. - EPS_CN 1.0E-6 - &END + TYPE DFTD3 + &END PAIR_POTENTIAL @endif &END VDW_POTENTIAL + &XC_FUNCTIONAL + &PBE + &END PBE + &END XC_FUNCTIONAL + &XC_GRID + XC_DERIV NN50_SMOOTH + XC_SMOOTH_RHO NN50 + &END XC_GRID &END XC - @if ${WANNIER} == 1 &LOCALIZE - METHOD JACOBI - EPS_LOCALIZATION 1.0E-4 - OUT_ITER_EACH 10 - MAX_ITER 6000 - EPS_OCCUPATION 1.E-4 - &PRINT - &WANNIER_CENTERS + EPS_LOCALIZATION 1.0E-4 + EPS_OCCUPATION 1.E-4 + MAX_ITER 6000 + METHOD JACOBI + OUT_ITER_EACH 10 + &PRINT + &LOC_RESTART + &END LOC_RESTART + &WANNIER_CENTERS IONS+CENTERS - &END - &WANNIER_SPREADS - &END - &LOC_RESTART - &END - &END - &END + &END WANNIER_CENTERS + &WANNIER_SPREADS + &END WANNIER_SPREADS + &END PRINT + &END LOCALIZE @endif - &PRINT - &MULLIKEN - FILENAME =${PROJECT}.mulliken - &END + &MULLIKEN + FILENAME =${PROJECT}.mulliken + &END MULLIKEN @if ${CUBE} == 1 - &tot_density_cube - &EACH - QS_SCF 0 - &END - ADD_LAST NUMERIC - &END - &V_HARTREE_CUBE - FILENAME =${PROJECT}_espot.cube - &END - &ELF_CUBE - &EACH - QS_SCF 0 - &END + &TOT_DENSITY_CUBE ADD_LAST NUMERIC - &END + &EACH + QS_SCF 0 + &END EACH + &END TOT_DENSITY_CUBE + &V_HARTREE_CUBE + FILENAME =${PROJECT}_espot.cube + &END V_HARTREE_CUBE + &ELF_CUBE + ADD_LAST NUMERIC + &EACH + QS_SCF 0 + &END EACH + &END ELF_CUBE @endif @if ${STM} == 1 &STM - TH_TORB S BIAS [eV] -2.0 -1.0 1.0 2.0 - &END + TH_TORB S + &END STM @endif - @if ${PDOS} ==1 &PDOS - NLUMO 2500 COMPONENTS -# He under BN in Nhcp-Btop region; -# N close to He (wxa) + NLUMO 2500 + # He under BN in Nhcp-Btop region; + # N close to He (wxa) &LDOS - LIST 802 814 815 - COMPONENTS - &END -# B close to He (wxa) + COMPONENTS + LIST 802 814 815 + &END LDOS + # B close to He (wxa) &LDOS - LIST 622 634 635 646 - COMPONENTS - &END -# Rh close to He (wxa) + COMPONENTS + LIST 622 634 635 646 + &END LDOS + # Rh close to He (wxa) &LDOS - LIST 9 - COMPONENTS - &END + COMPONENTS + LIST 9 + &END LDOS &END PDOS @endif - - &END PRINT - - + &END PRINT &END DFT + &PRINT + &DISTRIBUTION + &END DISTRIBUTION + &FORCES OFF + ADD_LAST NUMERIC + FILENAME =${PROJECT}.forces + &EACH + QS_SCF 0 + &END EACH + &END FORCES + &END PRINT &SUBSYS &CELL - A 32.25281 0.00000 0.00000 - B 16.12643 27.93182 0.00000 - C 0.00000 0.00000 30.0 + A 32.25281 0.00000 0.00000 + B 16.12643 27.93182 0.00000 + C 0.00000 0.00000 30.0 &END CELL - - &TOPOLOGY - COORD_FILE_NAME ${XYZ} - COORDINATE XYZ - CONNECTIVITY OFF - &END TOPOLOGY &KIND Rh BASIS_SET SZVP-MOLOPT-SR-GTH-q9 POTENTIAL GTH-PBE-q9 &END KIND - &KIND B BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q3 - &END + &END KIND &KIND N BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q5 - &END - + &END KIND &KIND Ar BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q8 &END KIND + &TOPOLOGY + CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ${XYZ} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL @if ${RESTART} == 1 &EXT_RESTART - RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-1.restart - RESTART_COUNTERS T - RESTART_POS T - RESTART_BAND T -&END -@endif + RESTART_BAND T + RESTART_COUNTERS T + RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-1.restart + RESTART_POS T +&END EXT_RESTART +@endif \ No newline at end of file diff --git a/benchmarks/QS_low_scaling_GW/GW.inp b/benchmarks/QS_low_scaling_GW/GW.inp index 261aaddb78..d8adb19344 100644 --- a/benchmarks/QS_low_scaling_GW/GW.inp +++ b/benchmarks/QS_low_scaling_GW/GW.inp @@ -1,40 +1,45 @@ +&GLOBAL + EXTENDED_FFT_LENGTHS + PRINT_LEVEL MEDIUM + PROJECT PERFORMANCE_GRAPHENEN_NANORIBBON + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME EMSL_BASIS_SETS - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME ALL_POTENTIALS - SORT_BASIS EXP + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ + POTENTIAL_FILE_NAME ALL_POTENTIALS + SORT_BASIS EXP &MGRID CUTOFF 400 REL_CUTOFF 50 &END MGRID - &QS - METHOD GAPW - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + METHOD GAPW + &END QS &SCF - EPS_SCF 1.0E-6 - SCF_GUESS RESTART - MAX_SCF 200 CHOLESKY OFF + EPS_SCF 1.0E-6 + MAX_SCF 200 + SCF_GUESS RESTART &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION &LOW_SCALING EPS_FILTER 1.0E-8 MEMORY_CUT 5 - &END + &END LOW_SCALING &RI_RPA - RPA_NUM_QUAD_POINTS 8 + RPA_NUM_QUAD_POINTS 8 &GW - CORR_MOS_OCC 25 - CORR_MOS_VIRT 25 + CORR_MOS_OCC 25 + CORR_MOS_VIRT 25 &END GW &HF &SCREENING @@ -42,7 +47,9 @@ &END SCREENING &END HF &END RI_RPA - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -50,27 +57,21 @@ ABC 50.0 15.0 10.0 PERIODIC NONE &END CELL - &TOPOLOGY - COORD_FILE_NAME nanoribbon.xyz - COORD_FILE_FORMAT xyz - &CENTER_COORDINATES - &END - &END TOPOLOGY &KIND H - BASIS_SET ORB aug-cc-pVDZ + BASIS_SET ORB aug-cc-pVDZ BASIS_SET RI_AUX RI_TZ POTENTIAL ALL &END KIND &KIND C - BASIS_SET ORB aug-cc-pVDZ + BASIS_SET ORB aug-cc-pVDZ BASIS_SET RI_AUX RI_TZ POTENTIAL ALL &END KIND + &TOPOLOGY + COORD_FILE_FORMAT xyz + COORD_FILE_NAME nanoribbon.xyz + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - RUN_TYPE ENERGY - PROJECT PERFORMANCE_GRAPHENEN_NANORIBBON - PRINT_LEVEL MEDIUM - EXTENDED_FFT_LENGTHS -&END GLOBAL diff --git a/benchmarks/QS_low_scaling_postHF/128-H2O/H2O-128-PBE-TZ.inp b/benchmarks/QS_low_scaling_postHF/128-H2O/H2O-128-PBE-TZ.inp index 9a5a7c572f..8f97ab7b5e 100644 --- a/benchmarks/QS_low_scaling_postHF/128-H2O/H2O-128-PBE-TZ.inp +++ b/benchmarks/QS_low_scaling_postHF/128-H2O/H2O-128-PBE-TZ.inp @@ -1,33 +1,39 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-128-PBE-TZ + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ + POTENTIAL_FILE_NAME POTENTIAL SORT_BASIS EXP &MGRID - CUTOFF 800 - REL_CUTOFF 50 + CUTOFF 800 + REL_CUTOFF 50 &END MGRID &QS EPS_DEFAULT 1.0E-12 &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 30 + EPS_SCF 1.0E-6 + MAX_SCF 30 + SCF_GUESS ATOMIC &OT - MINIMIZER CG - PRECONDITIONER FULL_ALL - &END + MINIMIZER CG + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 20 - &END + EPS_SCF 1.0E-6 + MAX_SCF 20 + &END OUTER_SCF &PRINT &RESTART BACKUP_COPIES 0 - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE @@ -38,25 +44,19 @@ &CELL ABC 15.6404 15.6404 15.6404 &END CELL - &TOPOLOGY - COORD_FILE_NAME ./H2O-128.xyz - COORD_FILE_FORMAT XYZ - &END TOPOLOGY &KIND H - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-PBE-q1 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-PBE-q6 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-PBE-q6 &END KIND + &TOPOLOGY + COORD_FILE_FORMAT XYZ + COORD_FILE_NAME ./H2O-128.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-128-PBE-TZ - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM -&END GLOBAL - diff --git a/benchmarks/QS_low_scaling_postHF/128-H2O/H2O-128-RPA-TZ.inp b/benchmarks/QS_low_scaling_postHF/128-H2O/H2O-128-RPA-TZ.inp index 813b8961b9..9fe6b8b33a 100644 --- a/benchmarks/QS_low_scaling_postHF/128-H2O/H2O-128-RPA-TZ.inp +++ b/benchmarks/QS_low_scaling_postHF/128-H2O/H2O-128-RPA-TZ.inp @@ -1,84 +1,84 @@ +&GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM + PROJECT H2O-128-RPA-TZ + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME POTENTIAL - WFN_RESTART_FILE_NAME ./H2O-128-PBE-TZ-RESTART.wfn + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ + POTENTIAL_FILE_NAME POTENTIAL SORT_BASIS EXP + WFN_RESTART_FILE_NAME ./H2O-128-PBE-TZ-RESTART.wfn &MGRID - CUTOFF 800 - REL_CUTOFF 50 + CUTOFF 800 + REL_CUTOFF 50 &END MGRID &QS EPS_DEFAULT 1.0E-12 &END QS &SCF - SCF_GUESS RESTART - EPS_SCF 1.0E-6 - MAX_SCF 30 + EPS_SCF 1.0E-6 + MAX_SCF 30 + SCF_GUESS RESTART &OT - MINIMIZER CG - PRECONDITIONER FULL_ALL - &END + MINIMIZER CG + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 20 - &END + EPS_SCF 1.0E-6 + MAX_SCF 20 + &END OUTER_SCF &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION - &RI_RPA - MINIMAX_QUADRATURE - RPA_NUM_QUAD_POINTS 8 - &END + &INTEGRALS + &WFC_GPW + CUTOFF 200 + REL_CUTOFF 40 + &END WFC_GPW + &END INTEGRALS &LOW_SCALING MEMORY_CUT 4 MIN_BLOCK_SIZE 6 &END LOW_SCALING - &INTEGRALS - &WFC_GPW - CUTOFF 200 - REL_CUTOFF 40 - &END - &END INTEGRALS &RI &RI_METRIC POTENTIAL_TYPE IDENTITY &END RI_METRIC &END RI - &END + &RI_RPA + MINIMAX_QUADRATURE + RPA_NUM_QUAD_POINTS 8 + &END RI_RPA + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL ABC 15.6404 15.6404 15.6404 &END CELL - &TOPOLOGY - COORD_FILE_NAME ./H2O-128.xyz - COORD_FILE_FORMAT XYZ - &END TOPOLOGY &KIND H - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-PBE-q1 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-PBE-q6 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-PBE-q6 &END KIND + &TOPOLOGY + COORD_FILE_FORMAT XYZ + COORD_FILE_NAME ./H2O-128.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-128-RPA-TZ - RUN_TYPE ENERGY_FORCE - PREFERRED_DIAG_LIBRARY SL - PRINT_LEVEL MEDIUM -&END GLOBAL - diff --git a/benchmarks/QS_low_scaling_postHF/128-H2O/H2O-128-SOS-MP2-TZ.inp b/benchmarks/QS_low_scaling_postHF/128-H2O/H2O-128-SOS-MP2-TZ.inp index 0c7216fbeb..e2600ab65d 100644 --- a/benchmarks/QS_low_scaling_postHF/128-H2O/H2O-128-SOS-MP2-TZ.inp +++ b/benchmarks/QS_low_scaling_postHF/128-H2O/H2O-128-SOS-MP2-TZ.inp @@ -1,98 +1,98 @@ +&GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM + PROJECT H2O-128-SOS-MP2-TZ + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME POTENTIAL - WFN_RESTART_FILE_NAME ./H2O-128-PBE-TZ-RESTART.wfn + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ + POTENTIAL_FILE_NAME POTENTIAL SORT_BASIS EXP + WFN_RESTART_FILE_NAME ./H2O-128-PBE-TZ-RESTART.wfn &MGRID - CUTOFF 800 - REL_CUTOFF 50 + CUTOFF 800 + REL_CUTOFF 50 &END MGRID &QS EPS_DEFAULT 1.0E-12 &END QS &SCF - SCF_GUESS RESTART - EPS_SCF 1.0E-6 - MAX_SCF 30 + EPS_SCF 1.0E-6 + MAX_SCF 30 + SCF_GUESS RESTART &OT - MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE_INVERSE - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 20 - &END + EPS_SCF 1.0E-6 + MAX_SCF 20 + &END OUTER_SCF &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF - FRACTION 1.0 - &SCREENING - EPS_SCHWARZ 1.0E-7 - &END SCREENING + FRACTION 1.0 &INTERACTION_POTENTIAL + CUTOFF_RADIUS 4.9 POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 4.9 - T_C_G_DATA t_c_g.dat - &END + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL &MEMORY MAX_MEMORY 6000 - &END + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-7 + &END SCREENING &END HF &WF_CORRELATION SCALE_S 1.3 - &RI_SOS_MP2 - QUADRATURE_POINTS 8 - &END RI_SOS_MP2 + &INTEGRALS + &WFC_GPW + CUTOFF 200 + REL_CUTOFF 40 + &END WFC_GPW + &END INTEGRALS &LOW_SCALING MEMORY_CUT 4 MIN_BLOCK_SIZE 6 &END LOW_SCALING - &INTEGRALS - &WFC_GPW - CUTOFF 200 - REL_CUTOFF 40 - &END - &END INTEGRALS &RI &RI_METRIC POTENTIAL_TYPE IDENTITY &END RI_METRIC &END RI - &END + &RI_SOS_MP2 + QUADRATURE_POINTS 8 + &END RI_SOS_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL ABC 15.6404 15.6404 15.6404 &END CELL - &TOPOLOGY - COORD_FILE_NAME ./H2O-128.xyz - COORD_FILE_FORMAT XYZ - &END TOPOLOGY &KIND H - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q6 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q6 &END KIND + &TOPOLOGY + COORD_FILE_FORMAT XYZ + COORD_FILE_NAME ./H2O-128.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-128-SOS-MP2-TZ - RUN_TYPE ENERGY_FORCE - PREFERRED_DIAG_LIBRARY SL - PRINT_LEVEL MEDIUM -&END GLOBAL - diff --git a/benchmarks/QS_low_scaling_postHF/32-H2O/H2O-32-PBE-TZ.inp b/benchmarks/QS_low_scaling_postHF/32-H2O/H2O-32-PBE-TZ.inp index c2fada77db..d7f6cb56ed 100644 --- a/benchmarks/QS_low_scaling_postHF/32-H2O/H2O-32-PBE-TZ.inp +++ b/benchmarks/QS_low_scaling_postHF/32-H2O/H2O-32-PBE-TZ.inp @@ -1,33 +1,40 @@ +&GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM + PROJECT H2O-32-PBE-TZ + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ + POTENTIAL_FILE_NAME POTENTIAL SORT_BASIS EXP &MGRID - CUTOFF 800 - REL_CUTOFF 50 + CUTOFF 800 + REL_CUTOFF 50 &END MGRID &QS EPS_DEFAULT 1.0E-12 &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 30 + EPS_SCF 1.0E-6 + MAX_SCF 30 + SCF_GUESS ATOMIC &OT - MINIMIZER CG - PRECONDITIONER FULL_ALL - &END + MINIMIZER CG + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 20 - &END + EPS_SCF 1.0E-6 + MAX_SCF 20 + &END OUTER_SCF &PRINT &RESTART BACKUP_COPIES 0 - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE @@ -38,26 +45,19 @@ &CELL ABC 9.8528 9.8528 9.8528 &END CELL - &TOPOLOGY - COORD_FILE_NAME ./H2O-32.xyz - COORD_FILE_FORMAT XYZ - &END TOPOLOGY &KIND H - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-PBE-q1 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-PBE-q6 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-PBE-q6 &END KIND + &TOPOLOGY + COORD_FILE_FORMAT XYZ + COORD_FILE_NAME ./H2O-32.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-32-PBE-TZ - RUN_TYPE ENERGY - PREFERRED_DIAG_LIBRARY SL - PRINT_LEVEL MEDIUM -&END GLOBAL - diff --git a/benchmarks/QS_low_scaling_postHF/32-H2O/H2O-32-RPA-TZ.inp b/benchmarks/QS_low_scaling_postHF/32-H2O/H2O-32-RPA-TZ.inp index a618c5fe20..2e076dc2af 100644 --- a/benchmarks/QS_low_scaling_postHF/32-H2O/H2O-32-RPA-TZ.inp +++ b/benchmarks/QS_low_scaling_postHF/32-H2O/H2O-32-RPA-TZ.inp @@ -1,84 +1,84 @@ +&GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM + PROJECT H2O-32-RPA-TZ + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME POTENTIAL - WFN_RESTART_FILE_NAME ./H2O-32-PBE-TZ-RESTART.wfn + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ + POTENTIAL_FILE_NAME POTENTIAL SORT_BASIS EXP + WFN_RESTART_FILE_NAME ./H2O-32-PBE-TZ-RESTART.wfn &MGRID - CUTOFF 800 - REL_CUTOFF 50 + CUTOFF 800 + REL_CUTOFF 50 &END MGRID &QS EPS_DEFAULT 1.0E-12 &END QS &SCF - SCF_GUESS RESTART - EPS_SCF 1.0E-6 - MAX_SCF 30 + EPS_SCF 1.0E-6 + MAX_SCF 30 + SCF_GUESS RESTART &OT - MINIMIZER CG - PRECONDITIONER FULL_ALL - &END + MINIMIZER CG + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 20 - &END + EPS_SCF 1.0E-6 + MAX_SCF 20 + &END OUTER_SCF &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION - &RI_RPA - MINIMAX_QUADRATURE - RPA_NUM_QUAD_POINTS 8 - &END + &INTEGRALS + &WFC_GPW + CUTOFF 200 + REL_CUTOFF 40 + &END WFC_GPW + &END INTEGRALS &LOW_SCALING MEMORY_CUT 3 MIN_BLOCK_SIZE 5 &END LOW_SCALING - &INTEGRALS - &WFC_GPW - CUTOFF 200 - REL_CUTOFF 40 - &END - &END INTEGRALS &RI &RI_METRIC POTENTIAL_TYPE IDENTITY &END RI_METRIC &END RI - &END + &RI_RPA + MINIMAX_QUADRATURE + RPA_NUM_QUAD_POINTS 8 + &END RI_RPA + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL ABC 9.8528 9.8528 9.8528 &END CELL - &TOPOLOGY - COORD_FILE_NAME ./H2O-32.xyz - COORD_FILE_FORMAT XYZ - &END TOPOLOGY &KIND H - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-PBE-q1 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-PBE-q6 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-PBE-q6 &END KIND + &TOPOLOGY + COORD_FILE_FORMAT XYZ + COORD_FILE_NAME ./H2O-32.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-32-RPA-TZ - RUN_TYPE ENERGY_FORCE - PREFERRED_DIAG_LIBRARY SL - PRINT_LEVEL MEDIUM -&END GLOBAL - diff --git a/benchmarks/QS_low_scaling_postHF/32-H2O/H2O-32-SOS-MP2-TZ.inp b/benchmarks/QS_low_scaling_postHF/32-H2O/H2O-32-SOS-MP2-TZ.inp index bf5c5590cf..5151fc8eab 100644 --- a/benchmarks/QS_low_scaling_postHF/32-H2O/H2O-32-SOS-MP2-TZ.inp +++ b/benchmarks/QS_low_scaling_postHF/32-H2O/H2O-32-SOS-MP2-TZ.inp @@ -1,99 +1,99 @@ +&GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM + PROJECT H2O-32-SOS-MP2-TZ + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME POTENTIAL - WFN_RESTART_FILE_NAME ./H2O-32-PBE-TZ-RESTART.wfn + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ + POTENTIAL_FILE_NAME POTENTIAL SORT_BASIS EXP + WFN_RESTART_FILE_NAME ./H2O-32-PBE-TZ-RESTART.wfn &MGRID - CUTOFF 800 - REL_CUTOFF 50 + CUTOFF 800 + REL_CUTOFF 50 &END MGRID &QS EPS_DEFAULT 1.0E-12 &END QS &SCF - SCF_GUESS RESTART - EPS_SCF 1.0E-6 - MAX_SCF 30 + EPS_SCF 1.0E-6 + MAX_SCF 30 + SCF_GUESS RESTART &OT - MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE_INVERSE - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 20 - &END + EPS_SCF 1.0E-6 + MAX_SCF 20 + &END OUTER_SCF &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF - FRACTION 1.0 - &SCREENING - EPS_SCHWARZ 1.0E-7 - !SCREEN_ON_INITIAL_P TRUE - &END SCREENING + FRACTION 1.0 &INTERACTION_POTENTIAL + CUTOFF_RADIUS 4.9 POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 4.9 - T_C_G_DATA t_c_g.dat - &END + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL &MEMORY MAX_MEMORY 6000 - &END + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-7 + !SCREEN_ON_INITIAL_P TRUE + &END SCREENING &END HF &WF_CORRELATION SCALE_S 1.3 - &RI_SOS_MP2 - QUADRATURE_POINTS 8 - &END RI_SOS_MP2 + &INTEGRALS + &WFC_GPW + CUTOFF 200 + REL_CUTOFF 40 + &END WFC_GPW + &END INTEGRALS &LOW_SCALING MEMORY_CUT 3 MIN_BLOCK_SIZE 5 &END LOW_SCALING - &INTEGRALS - &WFC_GPW - CUTOFF 200 - REL_CUTOFF 40 - &END - &END INTEGRALS &RI &RI_METRIC POTENTIAL_TYPE IDENTITY &END RI_METRIC &END RI - &END + &RI_SOS_MP2 + QUADRATURE_POINTS 8 + &END RI_SOS_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL ABC 9.8528 9.8528 9.8528 &END CELL - &TOPOLOGY - COORD_FILE_NAME ./H2O-32.xyz - COORD_FILE_FORMAT XYZ - &END TOPOLOGY &KIND H - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q6 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q6 &END KIND + &TOPOLOGY + COORD_FILE_FORMAT XYZ + COORD_FILE_NAME ./H2O-32.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-32-SOS-MP2-TZ - RUN_TYPE ENERGY_FORCE - PREFERRED_DIAG_LIBRARY SL - PRINT_LEVEL MEDIUM -&END GLOBAL - diff --git a/benchmarks/QS_low_scaling_postHF/64-H2O/H2O-64-PBE-TZ.inp b/benchmarks/QS_low_scaling_postHF/64-H2O/H2O-64-PBE-TZ.inp index 959e2e2e84..3cf4b1573d 100644 --- a/benchmarks/QS_low_scaling_postHF/64-H2O/H2O-64-PBE-TZ.inp +++ b/benchmarks/QS_low_scaling_postHF/64-H2O/H2O-64-PBE-TZ.inp @@ -1,33 +1,39 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-64-PBE-TZ + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ + POTENTIAL_FILE_NAME POTENTIAL SORT_BASIS EXP &MGRID - CUTOFF 800 - REL_CUTOFF 50 + CUTOFF 800 + REL_CUTOFF 50 &END MGRID &QS EPS_DEFAULT 1.0E-12 &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 30 + EPS_SCF 1.0E-6 + MAX_SCF 30 + SCF_GUESS ATOMIC &OT - MINIMIZER CG - PRECONDITIONER FULL_ALL - &END + MINIMIZER CG + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 20 - &END + EPS_SCF 1.0E-6 + MAX_SCF 20 + &END OUTER_SCF &PRINT &RESTART BACKUP_COPIES 0 - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE @@ -36,27 +42,21 @@ &END DFT &SUBSYS &CELL - ABC 12.4138 12.4138 12.4138 + ABC 12.4138 12.4138 12.4138 &END CELL - &TOPOLOGY - COORD_FILE_NAME ./H2O-64.xyz - COORD_FILE_FORMAT XYZ - &END TOPOLOGY &KIND H - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-PBE-q1 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-PBE-q6 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-PBE-q6 &END KIND + &TOPOLOGY + COORD_FILE_FORMAT XYZ + COORD_FILE_NAME ./H2O-64.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-64-PBE-TZ - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM -&END GLOBAL - diff --git a/benchmarks/QS_low_scaling_postHF/64-H2O/H2O-64-RPA-TZ.inp b/benchmarks/QS_low_scaling_postHF/64-H2O/H2O-64-RPA-TZ.inp index ea4e74ecc4..54c18dec9a 100644 --- a/benchmarks/QS_low_scaling_postHF/64-H2O/H2O-64-RPA-TZ.inp +++ b/benchmarks/QS_low_scaling_postHF/64-H2O/H2O-64-RPA-TZ.inp @@ -1,84 +1,84 @@ +&GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM + PROJECT H2O-64-RPA-TZ + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME POTENTIAL - WFN_RESTART_FILE_NAME ./H2O-64-PBE-TZ-RESTART.wfn + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ + POTENTIAL_FILE_NAME POTENTIAL SORT_BASIS EXP + WFN_RESTART_FILE_NAME ./H2O-64-PBE-TZ-RESTART.wfn &MGRID - CUTOFF 800 - REL_CUTOFF 50 + CUTOFF 800 + REL_CUTOFF 50 &END MGRID &QS EPS_DEFAULT 1.0E-12 &END QS &SCF - SCF_GUESS RESTART - EPS_SCF 1.0E-6 - MAX_SCF 30 + EPS_SCF 1.0E-6 + MAX_SCF 30 + SCF_GUESS RESTART &OT - MINIMIZER CG - PRECONDITIONER FULL_ALL - &END + MINIMIZER CG + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 20 - &END + EPS_SCF 1.0E-6 + MAX_SCF 20 + &END OUTER_SCF &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION - &RI_RPA - MINIMAX_QUADRATURE - RPA_NUM_QUAD_POINTS 8 - &END + &INTEGRALS + &WFC_GPW + CUTOFF 200 + REL_CUTOFF 40 + &END WFC_GPW + &END INTEGRALS &LOW_SCALING MEMORY_CUT 4 MIN_BLOCK_SIZE 5 &END LOW_SCALING - &INTEGRALS - &WFC_GPW - CUTOFF 200 - REL_CUTOFF 40 - &END - &END INTEGRALS &RI &RI_METRIC POTENTIAL_TYPE IDENTITY &END RI_METRIC &END RI - &END + &RI_RPA + MINIMAX_QUADRATURE + RPA_NUM_QUAD_POINTS 8 + &END RI_RPA + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC 12.4138 12.4138 12.4138 + ABC 12.4138 12.4138 12.4138 &END CELL - &TOPOLOGY - COORD_FILE_NAME ./H2O-64.xyz - COORD_FILE_FORMAT XYZ - &END TOPOLOGY &KIND H - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-PBE-q1 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-PBE-q6 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-PBE-q6 &END KIND + &TOPOLOGY + COORD_FILE_FORMAT XYZ + COORD_FILE_NAME ./H2O-64.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-64-RPA-TZ - RUN_TYPE ENERGY_FORCE - PREFERRED_DIAG_LIBRARY SL - PRINT_LEVEL MEDIUM -&END GLOBAL - diff --git a/benchmarks/QS_low_scaling_postHF/64-H2O/H2O-64-SOS-MP2-TZ.inp b/benchmarks/QS_low_scaling_postHF/64-H2O/H2O-64-SOS-MP2-TZ.inp index 2f2063e465..9c570be8b6 100644 --- a/benchmarks/QS_low_scaling_postHF/64-H2O/H2O-64-SOS-MP2-TZ.inp +++ b/benchmarks/QS_low_scaling_postHF/64-H2O/H2O-64-SOS-MP2-TZ.inp @@ -1,98 +1,98 @@ +&GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM + PROJECT H2O-64-SOS-MP2-TZ + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME POTENTIAL - WFN_RESTART_FILE_NAME ./H2O-64-PBE-TZ-RESTART.wfn + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ + POTENTIAL_FILE_NAME POTENTIAL SORT_BASIS EXP + WFN_RESTART_FILE_NAME ./H2O-64-PBE-TZ-RESTART.wfn &MGRID - CUTOFF 800 - REL_CUTOFF 50 + CUTOFF 800 + REL_CUTOFF 50 &END MGRID &QS EPS_DEFAULT 1.0E-12 &END QS &SCF - SCF_GUESS RESTART - EPS_SCF 1.0E-6 - MAX_SCF 30 + EPS_SCF 1.0E-6 + MAX_SCF 30 + SCF_GUESS RESTART &OT - MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE_INVERSE - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 20 - &END + EPS_SCF 1.0E-6 + MAX_SCF 20 + &END OUTER_SCF &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF - FRACTION 1.0 - &SCREENING - EPS_SCHWARZ 1.0E-7 - &END SCREENING + FRACTION 1.0 &INTERACTION_POTENTIAL + CUTOFF_RADIUS 4.9 POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 4.9 - T_C_G_DATA t_c_g.dat - &END + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL &MEMORY MAX_MEMORY 6000 - &END + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-7 + &END SCREENING &END HF &WF_CORRELATION SCALE_S 1.3 - &RI_SOS_MP2 - QUADRATURE_POINTS 8 - &END RI_SOS_MP2 + &INTEGRALS + &WFC_GPW + CUTOFF 200 + REL_CUTOFF 40 + &END WFC_GPW + &END INTEGRALS &LOW_SCALING MEMORY_CUT 4 MIN_BLOCK_SIZE 5 &END LOW_SCALING - &INTEGRALS - &WFC_GPW - CUTOFF 200 - REL_CUTOFF 40 - &END - &END INTEGRALS &RI &RI_METRIC POTENTIAL_TYPE IDENTITY &END RI_METRIC &END RI - &END + &RI_SOS_MP2 + QUADRATURE_POINTS 8 + &END RI_SOS_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC 12.4138 12.4138 12.4138 + ABC 12.4138 12.4138 12.4138 &END CELL - &TOPOLOGY - COORD_FILE_NAME ./H2O-64.xyz - COORD_FILE_FORMAT XYZ - &END TOPOLOGY &KIND H - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q6 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q6 &END KIND + &TOPOLOGY + COORD_FILE_FORMAT XYZ + COORD_FILE_NAME ./H2O-64.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-64-SOS-MP2-TZ - RUN_TYPE ENERGY_FORCE - PREFERRED_DIAG_LIBRARY SL - PRINT_LEVEL MEDIUM -&END GLOBAL - diff --git a/benchmarks/QS_mp2_rpa/128-H2O/H2O-128-PBE-TZ.inp b/benchmarks/QS_mp2_rpa/128-H2O/H2O-128-PBE-TZ.inp index 4a7b60e40b..6afd75a0e2 100644 --- a/benchmarks/QS_mp2_rpa/128-H2O/H2O-128-PBE-TZ.inp +++ b/benchmarks/QS_mp2_rpa/128-H2O/H2O-128-PBE-TZ.inp @@ -1,27 +1,33 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-128-PBE-TZ + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ./BASIS_H2O - POTENTIAL_FILE_NAME ./POTENTIAL_H2O + BASIS_SET_FILE_NAME ./BASIS_H2O + POTENTIAL_FILE_NAME ./POTENTIAL_H2O &MGRID - CUTOFF 800 - REL_CUTOFF 50 + CUTOFF 800 + REL_CUTOFF 50 &END MGRID &QS EPS_DEFAULT 1.0E-12 &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 30 + EPS_SCF 1.0E-6 + MAX_SCF 30 + SCF_GUESS ATOMIC &OT - MINIMIZER CG - PRECONDITIONER FULL_ALL - &END + MINIMIZER CG + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 20 - &END + EPS_SCF 1.0E-6 + MAX_SCF 20 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE @@ -32,25 +38,19 @@ &CELL ABC 15.6404 15.6404 15.6404 &END CELL - &TOPOLOGY - COORD_FILE_NAME ./H2O-128.xyz - COORD_FILE_FORMAT XYZ - &END TOPOLOGY &KIND H - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI-cc-TZ - POTENTIAL GTH-PBE-q1 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI-cc-TZ + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI-cc-TZ - POTENTIAL GTH-PBE-q6 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI-cc-TZ + POTENTIAL GTH-PBE-q6 &END KIND + &TOPOLOGY + COORD_FILE_FORMAT XYZ + COORD_FILE_NAME ./H2O-128.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-128-PBE-TZ - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM -&END GLOBAL - diff --git a/benchmarks/QS_mp2_rpa/128-H2O/H2O-128-RI-dRPA-TZ.inp b/benchmarks/QS_mp2_rpa/128-H2O/H2O-128-RI-dRPA-TZ.inp index e49c3366e6..b1728b6fc8 100644 --- a/benchmarks/QS_mp2_rpa/128-H2O/H2O-128-RI-dRPA-TZ.inp +++ b/benchmarks/QS_mp2_rpa/128-H2O/H2O-128-RI-dRPA-TZ.inp @@ -1,91 +1,91 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-128-RI-dRPA-TZ + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ./BASIS_H2O - POTENTIAL_FILE_NAME ./POTENTIAL_H2O - WFN_RESTART_FILE_NAME ./H2O-128-PBE-TZ-RESTART.wfn + BASIS_SET_FILE_NAME ./BASIS_H2O + POTENTIAL_FILE_NAME ./POTENTIAL_H2O + WFN_RESTART_FILE_NAME ./H2O-128-PBE-TZ-RESTART.wfn &MGRID - CUTOFF 800 - REL_CUTOFF 50 + CUTOFF 800 + REL_CUTOFF 50 &END MGRID &QS EPS_DEFAULT 1.0E-12 &END QS &SCF - SCF_GUESS RESTART - EPS_SCF 1.0E-6 - MAX_SCF 30 + EPS_SCF 1.0E-6 + MAX_SCF 30 + SCF_GUESS RESTART &OT - MINIMIZER CG - PRECONDITIONER FULL_ALL - &END + MINIMIZER CG + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 20 - &END + EPS_SCF 1.0E-6 + MAX_SCF 20 + &END OUTER_SCF &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION - &RI_RPA - RPA_NUM_QUAD_POINTS 40 - &HF - FRACTION 1.0 - &SCREENING - EPS_SCHWARZ 1.0E-8 - SCREEN_ON_INITIAL_P TRUE - &END SCREENING - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 6.0 - T_C_G_DATA ./t_c_g.dat - &END - &MEMORY - MAX_MEMORY 0 - &END - &END HF - &END + MEMORY 1200 + NUMBER_PROC 1 &INTEGRALS &WFC_GPW - CUTOFF 300 - REL_CUTOFF 50 - EPS_FILTER 1.0E-12 - EPS_GRID 1.0E-8 - &END + CUTOFF 300 + EPS_FILTER 1.0E-12 + EPS_GRID 1.0E-8 + REL_CUTOFF 50 + &END WFC_GPW &END INTEGRALS - MEMORY 1200 - NUMBER_PROC 1 - &END + &RI_RPA + RPA_NUM_QUAD_POINTS 40 + &HF + FRACTION 1.0 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 6.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA ./t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 0 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-8 + SCREEN_ON_INITIAL_P TRUE + &END SCREENING + &END HF + &END RI_RPA + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC 15.6404 15.6404 15.6404 + ABC 15.6404 15.6404 15.6404 &END CELL - &TOPOLOGY - COORD_FILE_NAME ./H2O-128.xyz - COORD_FILE_FORMAT XYZ - &END TOPOLOGY &KIND H - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI-cc-TZ - POTENTIAL GTH-PBE-q1 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI-cc-TZ + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI-cc-TZ - POTENTIAL GTH-PBE-q6 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI-cc-TZ + POTENTIAL GTH-PBE-q6 &END KIND + &TOPOLOGY + COORD_FILE_FORMAT XYZ + COORD_FILE_NAME ./H2O-128.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-128-RI-dRPA-TZ - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM -&END GLOBAL - diff --git a/benchmarks/QS_mp2_rpa/32-H2O/H2O-32-HF-TZ.inp b/benchmarks/QS_mp2_rpa/32-H2O/H2O-32-HF-TZ.inp index 4bcad7ae8d..0c712779f9 100644 --- a/benchmarks/QS_mp2_rpa/32-H2O/H2O-32-HF-TZ.inp +++ b/benchmarks/QS_mp2_rpa/32-H2O/H2O-32-HF-TZ.inp @@ -1,78 +1,78 @@ +&GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM + PROJECT H2O-32-HF-TZ + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ./BASIS_H2O - POTENTIAL_FILE_NAME POTENTIAL - WFN_RESTART_FILE_NAME ./H2O-32-PBE-TZ-RESTART.wfn + BASIS_SET_FILE_NAME ./BASIS_H2O + POTENTIAL_FILE_NAME POTENTIAL + WFN_RESTART_FILE_NAME ./H2O-32-PBE-TZ-RESTART.wfn &MGRID - CUTOFF 800 - REL_CUTOFF 50 + CUTOFF 800 + REL_CUTOFF 50 &END MGRID &QS EPS_DEFAULT 1.0E-12 &END QS &SCF - SCF_GUESS RESTART - EPS_SCF 1.0E-6 - MAX_SCF 30 + EPS_SCF 1.0E-6 + MAX_SCF 30 + SCF_GUESS RESTART &OT - MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE_INVERSE - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 20 - &END + EPS_SCF 1.0E-6 + MAX_SCF 20 + &END OUTER_SCF &PRINT &RESTART BACKUP_COPIES 0 - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF - FRACTION 1.0 - &SCREENING - EPS_SCHWARZ 1.0E-7 - SCREEN_ON_INITIAL_P TRUE - &END SCREENING + FRACTION 1.0 &INTERACTION_POTENTIAL + CUTOFF_RADIUS 4.9 POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 4.9 - T_C_G_DATA t_c_g.dat - &END + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL &MEMORY MAX_MEMORY 3000 - &END + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-7 + SCREEN_ON_INITIAL_P TRUE + &END SCREENING &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL ABC 9.8528 9.8528 9.8528 &END CELL - &TOPOLOGY - COORD_FILE_NAME ./H2O-32.xyz - COORD_FILE_FORMAT cp2k - &END TOPOLOGY &KIND H - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI-cc-TZ - POTENTIAL GTH-HF-q1 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI-cc-TZ + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI-cc-TZ - POTENTIAL GTH-HF-q6 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI-cc-TZ + POTENTIAL GTH-HF-q6 &END KIND + &TOPOLOGY + COORD_FILE_FORMAT cp2k + COORD_FILE_NAME ./H2O-32.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-32-HF-TZ - RUN_TYPE ENERGY - PREFERRED_DIAG_LIBRARY SL - PRINT_LEVEL MEDIUM -&END GLOBAL - diff --git a/benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp b/benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp index 35d07487d4..8794d18f83 100644 --- a/benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp +++ b/benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp @@ -1,32 +1,39 @@ +&GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM + PROJECT H2O-32-PBE-TZ + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ./BASIS_H2O - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ./BASIS_H2O + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 800 - REL_CUTOFF 50 + CUTOFF 800 + REL_CUTOFF 50 &END MGRID &QS EPS_DEFAULT 1.0E-12 &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 30 + EPS_SCF 1.0E-6 + MAX_SCF 30 + SCF_GUESS ATOMIC &OT - MINIMIZER CG - PRECONDITIONER FULL_ALL - &END + MINIMIZER CG + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 20 - &END + EPS_SCF 1.0E-6 + MAX_SCF 20 + &END OUTER_SCF &PRINT &RESTART BACKUP_COPIES 0 - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE @@ -37,26 +44,19 @@ &CELL ABC 9.8528 9.8528 9.8528 &END CELL - &TOPOLOGY - COORD_FILE_NAME ./H2O-32.xyz - COORD_FILE_FORMAT cp2k - &END TOPOLOGY &KIND H - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI-cc-TZ - POTENTIAL GTH-PBE-q1 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI-cc-TZ + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI-cc-TZ - POTENTIAL GTH-PBE-q6 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI-cc-TZ + POTENTIAL GTH-PBE-q6 &END KIND + &TOPOLOGY + COORD_FILE_FORMAT cp2k + COORD_FILE_NAME ./H2O-32.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-32-PBE-TZ - RUN_TYPE ENERGY - PREFERRED_DIAG_LIBRARY SL - PRINT_LEVEL MEDIUM -&END GLOBAL - diff --git a/benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-MP2-TZ.inp b/benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-MP2-TZ.inp index c30b24643e..1b4acca588 100644 --- a/benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-MP2-TZ.inp +++ b/benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-MP2-TZ.inp @@ -1,91 +1,91 @@ +&GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM + PROJECT H2O-32-RI-MP2-TZ + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ./BASIS_H2O - POTENTIAL_FILE_NAME POTENTIAL - WFN_RESTART_FILE_NAME ./H2O-32-HF-TZ-RESTART.wfn + BASIS_SET_FILE_NAME ./BASIS_H2O + POTENTIAL_FILE_NAME POTENTIAL + WFN_RESTART_FILE_NAME ./H2O-32-HF-TZ-RESTART.wfn &MGRID - CUTOFF 800 - REL_CUTOFF 50 + CUTOFF 800 + REL_CUTOFF 50 &END MGRID &QS EPS_DEFAULT 1.0E-12 &END QS &SCF - SCF_GUESS RESTART - EPS_SCF 1.0E-6 - MAX_SCF 30 + EPS_SCF 1.0E-6 + MAX_SCF 30 + SCF_GUESS RESTART &OT - MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE_INVERSE - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 20 - &END + EPS_SCF 1.0E-6 + MAX_SCF 20 + &END OUTER_SCF &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF - FRACTION 1.0 - &SCREENING - EPS_SCHWARZ 1.0E-7 - SCREEN_ON_INITIAL_P TRUE - &END SCREENING + FRACTION 1.0 &INTERACTION_POTENTIAL + CUTOFF_RADIUS 4.9 POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 4.9 - T_C_G_DATA t_c_g.dat - &END + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL &MEMORY MAX_MEMORY 3000 - &END + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-7 + SCREEN_ON_INITIAL_P TRUE + &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - &END RI_MP2 + MEMORY 3000 + NUMBER_PROC 1 &INTEGRALS &WFC_GPW - CUTOFF 200 - REL_CUTOFF 35 - EPS_FILTER 1.0E-12 - EPS_GRID 1.0E-8 - &END + CUTOFF 200 + EPS_FILTER 1.0E-12 + EPS_GRID 1.0E-8 + REL_CUTOFF 35 + &END WFC_GPW &END INTEGRALS - MEMORY 3000 - NUMBER_PROC 1 - &END + &RI_MP2 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL ABC 9.8528 9.8528 9.8528 &END CELL - &TOPOLOGY - COORD_FILE_NAME ./H2O-32.xyz - COORD_FILE_FORMAT cp2k - &END TOPOLOGY &KIND H - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI-cc-TZ - POTENTIAL GTH-HF-q1 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI-cc-TZ + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI-cc-TZ - POTENTIAL GTH-HF-q6 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI-cc-TZ + POTENTIAL GTH-HF-q6 &END KIND + &TOPOLOGY + COORD_FILE_FORMAT cp2k + COORD_FILE_NAME ./H2O-32.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-32-RI-MP2-TZ - RUN_TYPE ENERGY - PREFERRED_DIAG_LIBRARY SL - PRINT_LEVEL MEDIUM -&END GLOBAL - diff --git a/benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp b/benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp index c6ac06d2a5..9bcfd953b3 100644 --- a/benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp +++ b/benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp @@ -1,78 +1,78 @@ +&GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM + PROJECT H2O-32-RI-RPA-TZ + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ./BASIS_H2O - POTENTIAL_FILE_NAME POTENTIAL - WFN_RESTART_FILE_NAME ./H2O-32-PBE-TZ-RESTART.wfn + BASIS_SET_FILE_NAME ./BASIS_H2O + POTENTIAL_FILE_NAME POTENTIAL + WFN_RESTART_FILE_NAME ./H2O-32-PBE-TZ-RESTART.wfn &MGRID - CUTOFF 800 - REL_CUTOFF 50 + CUTOFF 800 + REL_CUTOFF 50 &END MGRID &QS EPS_DEFAULT 1.0E-12 &END QS &SCF - SCF_GUESS RESTART - EPS_SCF 1.0E-6 - MAX_SCF 30 + EPS_SCF 1.0E-6 + MAX_SCF 30 + SCF_GUESS RESTART &OT - MINIMIZER CG - PRECONDITIONER FULL_ALL - &END + MINIMIZER CG + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 20 - &END + EPS_SCF 1.0E-6 + MAX_SCF 20 + &END OUTER_SCF &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION - &RI_RPA - MINIMAX_QUADRATURE - RPA_NUM_QUAD_POINTS 16 - &END + MEMORY 3000 + NUMBER_PROC 1 &INTEGRALS &WFC_GPW - CUTOFF 200 - REL_CUTOFF 35 - EPS_FILTER 1.0E-12 - EPS_GRID 1.0E-8 - &END + CUTOFF 200 + EPS_FILTER 1.0E-12 + EPS_GRID 1.0E-8 + REL_CUTOFF 35 + &END WFC_GPW &END INTEGRALS - MEMORY 3000 - NUMBER_PROC 1 - &END + &RI_RPA + MINIMAX_QUADRATURE + RPA_NUM_QUAD_POINTS 16 + &END RI_RPA + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL ABC 9.8528 9.8528 9.8528 &END CELL - &TOPOLOGY - COORD_FILE_NAME ./H2O-32.xyz - COORD_FILE_FORMAT cp2k - &END TOPOLOGY &KIND H - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI-cc-TZ - POTENTIAL GTH-PBE-q1 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI-cc-TZ + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI-cc-TZ - POTENTIAL GTH-PBE-q6 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI-cc-TZ + POTENTIAL GTH-PBE-q6 &END KIND + &TOPOLOGY + COORD_FILE_FORMAT cp2k + COORD_FILE_NAME ./H2O-32.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-32-RI-RPA-TZ - RUN_TYPE ENERGY - PREFERRED_DIAG_LIBRARY SL - PRINT_LEVEL MEDIUM -&END GLOBAL - diff --git a/benchmarks/QS_mp2_rpa/32-H2O/RI-MP2.inp b/benchmarks/QS_mp2_rpa/32-H2O/RI-MP2.inp index a0633de36a..a37bd066f3 100644 --- a/benchmarks/QS_mp2_rpa/32-H2O/RI-MP2.inp +++ b/benchmarks/QS_mp2_rpa/32-H2O/RI-MP2.inp @@ -4,31 +4,32 @@ #CPQA INCLUDE ./H2O-32-PBE-TZ.inp #CPQA INCLUDE ./H2O-32-RI-MP2-TZ.inp &GLOBAL - PROJECT RI-MP2 - PROGRAM FARMING - RUN_TYPE NONE PREFERRED_DIAG_LIBRARY SL + PROGRAM FARMING + PROJECT RI-MP2 + RUN_TYPE NONE &PRINT OFF &END PRINT &END GLOBAL + &FARMING NGROUP 1 # calculate DFT wave function &JOB DIRECTORY . - INPUT_FILE_NAME H2O-32-PBE-TZ.inp + INPUT_FILE_NAME H2O-32-PBE-TZ.inp OUTPUT_FILE_NAME H2O-32-PBE-TZ.inp.log &END JOB # calculate HF wave function (using DFT guess) &JOB DIRECTORY . - INPUT_FILE_NAME H2O-32-HF-TZ.inp + INPUT_FILE_NAME H2O-32-HF-TZ.inp OUTPUT_FILE_NAME H2O-32-HF-TZ.inp.log &END JOB # calculate RI-MP2 correlation energy &JOB DIRECTORY . - INPUT_FILE_NAME H2O-32-RI-MP2-TZ.inp + INPUT_FILE_NAME H2O-32-RI-MP2-TZ.inp OUTPUT_FILE_NAME result.log &END JOB &END FARMING diff --git a/benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp b/benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp index abbd3b3e07..94f77dc65b 100644 --- a/benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp +++ b/benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp @@ -3,25 +3,26 @@ #CPQA INCLUDE ./H2O-32-PBE-TZ.inp #CPQA INCLUDE ./H2O-32-RI-dRPA-TZ.inp &GLOBAL - PROJECT RI-RPA - PROGRAM FARMING - RUN_TYPE NONE PREFERRED_DIAG_LIBRARY SL + PROGRAM FARMING + PROJECT RI-RPA + RUN_TYPE NONE &PRINT OFF &END PRINT &END GLOBAL + &FARMING NGROUP 1 # calculate DFT wave function &JOB DIRECTORY . - INPUT_FILE_NAME H2O-32-PBE-TZ.inp + INPUT_FILE_NAME H2O-32-PBE-TZ.inp OUTPUT_FILE_NAME H2O-32-PBE-TZ.inp.log &END JOB # calculate RI-RPA correlation energy &JOB DIRECTORY . - INPUT_FILE_NAME H2O-32-RI-dRPA-TZ.inp + INPUT_FILE_NAME H2O-32-RI-dRPA-TZ.inp OUTPUT_FILE_NAME result.log &END JOB &END FARMING diff --git a/benchmarks/QS_mp2_rpa/64-H2O/H2O-64-PBE-TZ.inp b/benchmarks/QS_mp2_rpa/64-H2O/H2O-64-PBE-TZ.inp index 9e73526da6..8f5735db26 100644 --- a/benchmarks/QS_mp2_rpa/64-H2O/H2O-64-PBE-TZ.inp +++ b/benchmarks/QS_mp2_rpa/64-H2O/H2O-64-PBE-TZ.inp @@ -1,27 +1,33 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-64-PBE-TZ + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ./BASIS_H2O - POTENTIAL_FILE_NAME ./POTENTIAL_H2O + BASIS_SET_FILE_NAME ./BASIS_H2O + POTENTIAL_FILE_NAME ./POTENTIAL_H2O &MGRID - CUTOFF 800 - REL_CUTOFF 50 + CUTOFF 800 + REL_CUTOFF 50 &END MGRID &QS EPS_DEFAULT 1.0E-12 &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 30 + EPS_SCF 1.0E-6 + MAX_SCF 30 + SCF_GUESS ATOMIC &OT - MINIMIZER CG - PRECONDITIONER FULL_ALL - &END + MINIMIZER CG + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 20 - &END + EPS_SCF 1.0E-6 + MAX_SCF 20 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE @@ -30,27 +36,21 @@ &END DFT &SUBSYS &CELL - ABC 12.42 12.42 12.42 + ABC 12.42 12.42 12.42 &END CELL - &TOPOLOGY - COORD_FILE_NAME ./H2O-64.xyz - COORD_FILE_FORMAT XYZ - &END TOPOLOGY &KIND H - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI-cc-TZ - POTENTIAL GTH-PBE-q1 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI-cc-TZ + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI-cc-TZ - POTENTIAL GTH-PBE-q6 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI-cc-TZ + POTENTIAL GTH-PBE-q6 &END KIND + &TOPOLOGY + COORD_FILE_FORMAT XYZ + COORD_FILE_NAME ./H2O-64.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-64-PBE-TZ - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM -&END GLOBAL - diff --git a/benchmarks/QS_mp2_rpa/64-H2O/H2O-64-RI-MP2-TZ.inp b/benchmarks/QS_mp2_rpa/64-H2O/H2O-64-RI-MP2-TZ.inp index 5f0fa0c093..4ad1e761cc 100644 --- a/benchmarks/QS_mp2_rpa/64-H2O/H2O-64-RI-MP2-TZ.inp +++ b/benchmarks/QS_mp2_rpa/64-H2O/H2O-64-RI-MP2-TZ.inp @@ -1,90 +1,90 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-64-RI-MP2-TZ + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ./BASIS_H2O - POTENTIAL_FILE_NAME ./POTENTIAL_H2O - WFN_RESTART_FILE_NAME ./H2O-64-PBE-TZ-RESTART.wfn + BASIS_SET_FILE_NAME ./BASIS_H2O + POTENTIAL_FILE_NAME ./POTENTIAL_H2O + WFN_RESTART_FILE_NAME ./H2O-64-PBE-TZ-RESTART.wfn &MGRID - CUTOFF 800 - REL_CUTOFF 50 + CUTOFF 800 + REL_CUTOFF 50 &END MGRID &QS EPS_DEFAULT 1.0E-12 &END QS &SCF - SCF_GUESS RESTART - EPS_SCF 1.0E-6 - MAX_SCF 30 + EPS_SCF 1.0E-6 + MAX_SCF 30 + SCF_GUESS RESTART &OT - MINIMIZER CG - PRECONDITIONER FULL_ALL - &END + MINIMIZER CG + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 20 - &END + EPS_SCF 1.0E-6 + MAX_SCF 20 + &END OUTER_SCF &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF - FRACTION 1.0 - &SCREENING - EPS_SCHWARZ 1.0E-8 - SCREEN_ON_INITIAL_P TRUE - &END SCREENING + FRACTION 1.0 &INTERACTION_POTENTIAL + CUTOFF_RADIUS 6.0 POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 6.0 - T_C_G_DATA ./t_c_g.dat - &END + T_C_G_DATA ./t_c_g.dat + &END INTERACTION_POTENTIAL &MEMORY MAX_MEMORY 1500 - &END + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-8 + SCREEN_ON_INITIAL_P TRUE + &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - &END RI_MP2 + MEMORY 1200 + NUMBER_PROC 1 &INTEGRALS &WFC_GPW - CUTOFF 300 - REL_CUTOFF 50 - EPS_FILTER 1.0E-12 - EPS_GRID 1.0E-8 - &END + CUTOFF 300 + EPS_FILTER 1.0E-12 + EPS_GRID 1.0E-8 + REL_CUTOFF 50 + &END WFC_GPW &END INTEGRALS - MEMORY 1200 - NUMBER_PROC 1 - &END + &RI_MP2 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC 12.42 12.42 12.42 + ABC 12.42 12.42 12.42 &END CELL - &TOPOLOGY - COORD_FILE_NAME ./H2O-64.xyz - COORD_FILE_FORMAT XYZ - &END TOPOLOGY &KIND H - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI-cc-TZ - POTENTIAL GTH-HF-q1 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI-cc-TZ + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI-cc-TZ - POTENTIAL GTH-HF-q6 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI-cc-TZ + POTENTIAL GTH-HF-q6 &END KIND + &TOPOLOGY + COORD_FILE_FORMAT XYZ + COORD_FILE_NAME ./H2O-64.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-64-RI-MP2-TZ - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM -&END GLOBAL - diff --git a/benchmarks/QS_mp2_rpa/64-H2O/H2O-64-RI-dRPA-TZ.inp b/benchmarks/QS_mp2_rpa/64-H2O/H2O-64-RI-dRPA-TZ.inp index e869870632..f521305712 100644 --- a/benchmarks/QS_mp2_rpa/64-H2O/H2O-64-RI-dRPA-TZ.inp +++ b/benchmarks/QS_mp2_rpa/64-H2O/H2O-64-RI-dRPA-TZ.inp @@ -1,91 +1,91 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-64-RI-dRPA-TZ + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME ./BASIS_H2O - POTENTIAL_FILE_NAME ./POTENTIAL_H2O - WFN_RESTART_FILE_NAME ./H2O-64-PBE-TZ-RESTART.wfn + BASIS_SET_FILE_NAME ./BASIS_H2O + POTENTIAL_FILE_NAME ./POTENTIAL_H2O + WFN_RESTART_FILE_NAME ./H2O-64-PBE-TZ-RESTART.wfn &MGRID - CUTOFF 800 - REL_CUTOFF 50 + CUTOFF 800 + REL_CUTOFF 50 &END MGRID &QS EPS_DEFAULT 1.0E-12 &END QS &SCF - SCF_GUESS RESTART - EPS_SCF 1.0E-6 - MAX_SCF 30 + EPS_SCF 1.0E-6 + MAX_SCF 30 + SCF_GUESS RESTART &OT - MINIMIZER CG - PRECONDITIONER FULL_ALL - &END + MINIMIZER CG + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 20 - &END + EPS_SCF 1.0E-6 + MAX_SCF 20 + &END OUTER_SCF &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION - &RI_RPA - RPA_NUM_QUAD_POINTS 40 - &HF - FRACTION 1.0 - &SCREENING - EPS_SCHWARZ 1.0E-8 - SCREEN_ON_INITIAL_P TRUE - &END SCREENING - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 6.0 - T_C_G_DATA ./t_c_g.dat - &END - &MEMORY - MAX_MEMORY 0 - &END - &END HF - &END + MEMORY 1200 + NUMBER_PROC 1 &INTEGRALS &WFC_GPW - CUTOFF 300 - REL_CUTOFF 50 - EPS_FILTER 1.0E-12 - EPS_GRID 1.0E-8 - &END + CUTOFF 300 + EPS_FILTER 1.0E-12 + EPS_GRID 1.0E-8 + REL_CUTOFF 50 + &END WFC_GPW &END INTEGRALS - MEMORY 1200 - NUMBER_PROC 1 - &END + &RI_RPA + RPA_NUM_QUAD_POINTS 40 + &HF + FRACTION 1.0 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 6.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA ./t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 0 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-8 + SCREEN_ON_INITIAL_P TRUE + &END SCREENING + &END HF + &END RI_RPA + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC 12.42 12.42 12.42 + ABC 12.42 12.42 12.42 &END CELL - &TOPOLOGY - COORD_FILE_NAME ./H2O-64.xyz - COORD_FILE_FORMAT XYZ - &END TOPOLOGY &KIND H - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI-cc-TZ - POTENTIAL GTH-PBE-q1 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI-cc-TZ + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI-cc-TZ - POTENTIAL GTH-PBE-q6 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI-cc-TZ + POTENTIAL GTH-PBE-q6 &END KIND + &TOPOLOGY + COORD_FILE_FORMAT XYZ + COORD_FILE_NAME ./H2O-64.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-64-RI-dRPA-TZ - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM -&END GLOBAL - diff --git a/benchmarks/QS_ot_ls/H2O-1024.inp b/benchmarks/QS_ot_ls/H2O-1024.inp index 569335405e..1b84087d08 100644 --- a/benchmarks/QS_ot_ls/H2O-1024.inp +++ b/benchmarks/QS_ot_ls/H2O-1024.inp @@ -4,7 +4,6 @@ @SET POTENTIAL_FILE_NAME POTENTIAL @SET EPS_SCF 1e-6 @SET EPS_DEFAULT 1e-12 - &FORCE_EVAL METHOD QS &DFT @@ -18,20 +17,20 @@ &END QS &SCF EPS_SCF ${EPS_SCF} - SCF_GUESS ATOMIC MAX_SCF 20 - &OUTER_SCF - EPS_SCF ${EPS_SCF} - MAX_SCF 50 - &END + SCF_GUESS ATOMIC &OT MINIMIZER DIIS PRECONDITIONER FULL_KINETIC &END OT + &OUTER_SCF + EPS_SCF ${EPS_SCF} + MAX_SCF 50 + &END OUTER_SCF &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL BLYP @@ -42,3080 +41,3080 @@ &CELL ABC 31.3250 31.3250 31.3250 &END CELL - # 1024 H2O (TIP5P,1bar,300K) a = 31.3250 + # 1024 H2O (TIP5P,1bar,300K) a = 31.3250 &COORD - O 3.755135 7.037963 6.100024 - O 11.285458 12.110878 11.398937 - O 30.260961 13.491576 11.051551 - O 1.564487 9.229609 2.831493 - O 14.321612 11.764359 2.528713 - O 8.185119 6.361347 4.565224 - O 8.981511 1.529528 2.325305 - O 12.236463 13.929870 7.633303 - O 9.195828 18.511609 5.188094 - O 8.498993 0.007921 7.038873 - O 11.669282 8.406549 11.886777 - O 12.582055 6.235736 2.040026 - O 10.508151 6.254651 30.996529 - O 5.147907 5.832549 19.825264 - O 0.886626 13.697992 3.407885 - O 2.610047 5.045304 1.376109 - O 9.298493 11.666112 3.797469 - O 13.089836 1.554605 15.337595 - O 3.957199 10.630083 7.501428 - O 5.895700 12.283979 6.537837 - O 13.199589 8.714626 9.349952 - O 4.816636 14.413946 4.987250 - O 14.866515 3.269914 4.689254 - O 5.891389 5.638947 15.572947 - O 13.515385 13.026286 9.859410 - O 1.148754 7.467014 4.872549 - O 15.975030 17.995659 17.329021 - O 9.062212 7.118747 9.736995 - O 2.468899 7.595623 0.981261 - O 6.118279 31.276608 5.075681 - O 8.831721 8.185327 2.682478 - O 3.698396 2.908643 31.034421 - O 9.025702 11.349249 0.357271 - O 17.983501 4.917800 12.426135 - O 1.538647 15.857901 13.025543 - O 7.217015 2.424815 31.152970 - O 13.355211 14.859718 30.813000 - O 6.914242 8.716473 9.458801 - O 11.171278 4.966980 6.460485 - O 8.942026 8.523378 12.074055 - O 29.178156 17.375024 8.918980 - O 6.325991 0.052954 14.081206 - O 30.299298 9.484906 0.727017 - O 15.721631 26.704493 0.810355 - O 8.894475 10.680994 10.051714 - O 9.860216 12.350769 8.139789 - O 4.120168 8.097588 8.542377 - O 3.263065 1.898359 4.305630 - O 17.864693 4.302277 4.606772 - O 12.771907 3.099761 2.882283 - O 15.453620 12.066706 7.371146 - O 12.801374 10.459019 13.497522 - O 4.353601 4.329405 3.597529 - O 17.815919 15.690899 3.819592 - O 13.471177 23.553613 31.114168 - O 4.883824 0.223606 9.669674 - O 4.728514 27.919381 13.437425 - O 3.840564 29.719590 29.882495 - O 26.315552 16.089638 8.621226 - O 6.892682 10.609128 4.440817 - O 10.428613 1.904111 7.753826 - O 15.347748 5.281446 2.249091 - O 8.483639 15.156829 11.077241 - O 0.806325 30.832769 21.631998 - O 11.823057 5.726111 17.811333 - O 2.836531 12.647152 9.081532 - O 5.572569 2.800244 10.339181 - O 4.247535 4.319208 27.957877 - O 14.515179 6.509883 10.716717 - O 8.261657 8.625202 17.509963 - O 30.968279 5.237644 4.630619 - O 0.886947 2.568927 6.503845 - O 9.797831 8.495585 6.364955 - O 5.282221 6.998915 11.680295 - O 12.404881 0.795233 3.979384 - O 14.636669 5.582529 6.122665 - O 3.454755 29.956371 8.157062 - O 19.320559 14.433288 7.593080 - O 15.349427 11.072744 9.892798 - O 5.761435 15.924435 13.672240 - O 31.222777 1.536720 4.080651 - O 9.345711 28.292015 4.451975 - O 10.351365 8.235170 14.964809 - O 6.638482 10.690562 12.232697 - O 3.223563 30.295821 1.018273 - O 11.772764 12.803322 2.188476 - O 3.021830 17.017987 1.189321 - O 4.573905 12.580606 11.670890 - O 12.681616 8.941436 1.327654 - O 6.068729 12.513994 15.013406 - O 14.568653 30.893266 3.354912 - O 0.920567 7.187329 30.084114 - O 11.259470 29.411476 2.761472 - O 4.019469 16.743219 9.590330 - O 8.012492 4.337072 9.645979 - O 0.341472 3.952577 26.199861 - O 2.411572 8.567474 10.826356 - O 6.967479 18.192309 10.027881 - O 2.033655 15.035126 8.367597 - O 7.601897 2.941819 6.871392 - O 8.439350 10.595264 19.390465 - O 5.778330 8.038139 4.723348 - O 2.177962 10.739912 5.297777 - O 12.977038 17.821311 9.304430 - O 14.893071 8.674191 12.498384 - O 15.634359 13.786748 3.731770 - O 10.263803 20.691211 15.103775 - O 3.697515 15.168955 17.253100 - O 5.679064 15.287188 11.061640 - O 0.970017 3.669995 12.858597 - O 8.411547 17.048591 13.221417 - O 15.782263 4.860083 14.505780 - O 31.109356 18.536367 7.054166 - O 1.928119 11.929887 1.573371 - O 9.388203 2.331260 4.990113 - O 7.124043 12.903652 8.699115 - O 4.839852 0.930938 20.612289 - O 11.150723 6.612072 4.266037 - O 6.491818 3.426138 28.643874 - O 16.264632 15.346209 11.403927 - O 4.681594 1.792600 7.180326 - O 16.279252 7.471184 14.927772 - O 5.189884 12.337798 2.990120 - O 9.316738 12.893174 13.038425 - O 11.262612 7.106187 8.284352 - O 2.544877 13.257030 13.526794 - O 9.285459 19.702216 11.670124 - O 14.301073 12.687890 14.713404 - O 27.436478 10.178898 25.044680 - O 12.175073 4.748111 29.611866 - O 0.959451 18.558228 0.701252 - O 9.492544 10.804651 15.176118 - O 11.872011 9.391385 18.969497 - O 4.682472 1.687909 25.417938 - O 8.958940 7.471799 28.665869 - O 9.525506 12.300900 17.435416 - O 19.408348 24.601069 23.077877 - O 8.806469 1.838763 22.610463 - O 7.900160 29.164874 30.886940 - O 9.983081 13.033410 21.977390 - O 10.981247 13.926014 14.825783 - O 7.042802 13.631499 26.546836 - O 30.837316 15.437541 21.225624 - O 14.545674 3.810157 23.525940 - O 6.003233 11.031222 20.139375 - O 10.962696 28.009870 31.286270 - O 7.773662 7.232528 25.842692 - O 9.317582 9.681896 27.304629 - O 13.673588 10.005744 22.849246 - O 6.702051 14.832200 28.835010 - O 16.804823 4.320548 17.115733 - O 27.214959 1.138393 29.375449 - O 10.549084 13.236048 27.375445 - O 0.547318 29.243433 28.342597 - O 16.574958 10.726384 1.746967 - O 4.659749 1.406103 2.042004 - O 2.491897 8.516092 21.820242 - O 9.513920 30.987314 17.081256 - O 30.803767 11.452219 20.261473 - O 13.632873 7.164792 18.926870 - O 15.267327 15.415890 17.994472 - O 13.695749 31.358489 26.861848 - O 31.019272 16.220713 3.798395 - O 4.782471 28.677003 24.203829 - O 13.213240 13.442686 17.100618 - O 2.448247 31.004970 27.741144 - O 11.576896 8.978960 25.714892 - O 3.003731 3.876800 6.781789 - O 8.418172 16.952016 17.342560 - O 1.529178 3.439642 19.817556 - O 27.644465 7.418237 17.415400 - O 11.625032 30.450089 22.492426 - O 10.857227 0.649765 26.136872 - O 4.590509 16.709407 3.462258 - O 3.470841 9.180900 24.217440 - O 9.814953 2.464302 12.756419 - O 7.331183 5.458024 30.103866 - O 10.828175 4.858594 20.163505 - O 17.734973 14.468013 18.602107 - O 14.605827 5.649375 29.471088 - O 4.393692 3.178284 19.250284 - O 12.529372 6.532643 25.896030 - O 14.761138 29.554223 8.859320 - O 4.079931 4.566027 24.844101 - O 0.466685 30.210398 0.121499 - O 5.154760 19.016462 23.443608 - O 0.731014 6.401457 21.550573 - O 1.210595 10.876399 10.209121 - O 9.174135 4.331079 26.001682 - O 7.182987 6.352374 18.327616 - O 1.167600 19.858430 25.515159 - O 1.382959 4.828949 28.372467 - O 6.366364 0.129226 30.120944 - O 1.694598 15.781223 25.250226 - O 7.042627 25.670599 30.928020 - O 6.773789 9.987898 15.529093 - O 12.021873 7.566053 23.207299 - O 9.443800 4.385160 2.960958 - O 30.155817 6.895256 23.325719 - O 2.692708 8.773091 17.279865 - O 2.596831 6.930121 19.390168 - O 1.613091 1.637908 26.238717 - O 5.538639 5.448555 22.703740 - O 14.513882 6.209835 21.909868 - O 1.271698 3.461984 22.386485 - O 14.590162 13.886828 20.893749 - O 14.518376 9.271477 28.422778 - O 6.256615 10.814270 27.838891 - O 3.767420 28.834665 26.867488 - O 14.943049 1.217300 24.694598 - O 15.136810 29.004263 29.170903 - O 3.453692 9.099422 28.848859 - O 0.414548 25.102334 22.834225 - O 7.203979 14.280074 16.735565 - O 29.742665 16.226821 17.453437 - O 9.782098 3.023111 30.583524 - O 9.947532 16.108204 15.432349 - O 4.388651 8.917112 2.476306 - O 10.383547 30.474253 19.979651 - O 3.107100 4.787420 16.681810 - O 11.304811 1.561379 23.741989 - O 1.501745 11.081509 21.869594 - O 6.872383 4.058057 2.238590 - O 6.416229 3.223025 12.804303 - O 30.701862 10.379213 27.351969 - O 4.116025 15.185427 28.337517 - O 4.421920 7.860910 15.390705 - O 8.425361 10.436716 24.883951 - O 7.212011 2.433101 25.715001 - O 3.546317 7.721926 26.554768 - O 1.190092 12.507384 26.164028 - O 6.791167 9.164849 0.956964 - O 10.848531 9.208409 30.789907 - O 11.931826 11.628342 20.463679 - O 5.865817 7.593732 29.080711 - O 2.285326 13.777775 5.941054 - O 4.099550 12.490373 26.843715 - O 30.883086 7.800366 26.987584 - O 1.283268 10.476932 24.397236 - O 7.215883 31.061720 27.402066 - O 29.514320 12.576399 31.209044 - O 8.392461 8.981720 22.110456 - O 6.004585 5.373964 26.555381 - O 9.643462 12.885019 24.896031 - O 29.889997 3.516300 0.689700 - O 10.377235 7.640438 20.662455 - O 7.977124 5.534734 13.641997 - O 11.995118 10.324571 28.646001 - O 0.932076 6.521083 24.796451 - O 11.856417 4.503884 22.848157 - O 3.670639 12.723973 15.945089 - O 4.006171 12.213516 31.145528 - O 9.265448 26.337656 1.120329 - O 3.077583 19.299864 4.136653 - O 0.894053 14.280921 23.402538 - O 5.705486 6.562247 0.792253 - O 0.863212 26.518192 8.271069 - O 15.224482 21.772943 13.454110 - O 3.653185 4.942547 9.698747 - O 6.121955 25.625561 2.215585 - O 13.579399 23.786301 6.600061 - O 9.308354 25.506950 9.217228 - O 8.952428 16.692683 9.018634 - O 6.316468 20.052483 2.109537 - O 12.087875 24.983993 1.709341 - O 7.482626 20.207564 6.374232 - O 11.622036 2.911730 17.224013 - O 3.694434 28.052745 6.354526 - O 4.460940 21.715790 0.961237 - O 10.384402 27.835167 13.166397 - O 29.614383 29.455457 5.729735 - O 13.863763 16.019906 7.303134 - O 6.735555 22.035246 4.165530 - O 14.271906 14.996739 13.580490 - O 16.597883 26.100780 9.272032 - O 4.782882 25.545551 6.753379 - O 11.846258 1.016470 12.972378 - O 11.881112 3.886665 9.431290 - O 21.968171 11.097100 4.997810 - O 4.770614 19.108855 6.389690 - O 13.549477 30.039377 6.211664 - O 30.743087 19.203848 15.100759 - O 16.193868 1.184187 13.751734 - O 12.622571 23.900443 10.291763 - O 30.245889 20.975450 7.681873 - O 6.454946 14.856706 2.392546 - O 2.786479 27.922205 9.805077 - O 11.607288 19.483012 1.345012 - O 13.827829 27.085114 5.347024 - O 11.379517 18.036278 16.517321 - O 7.741181 0.515010 11.799927 - O 7.290034 23.553537 9.366163 - O 15.806966 18.822242 1.975756 - O 5.205651 24.664061 11.299974 - O 21.028461 18.064133 1.714615 - O 11.485889 21.673427 18.622984 - O 9.756757 25.370235 5.125707 - O 2.651534 19.409089 18.076883 - O 8.086913 16.028772 6.361526 - O 9.344182 16.614972 30.081756 - O 11.081492 17.434101 7.586872 - O 11.324721 6.170627 13.044937 - O 1.925514 19.897972 8.126963 - O 10.293972 15.701937 2.964247 - O 18.627511 16.649223 6.088082 - O 10.603305 27.133825 28.832900 - O 13.733431 21.427038 29.164557 - O 17.890374 1.815320 10.209488 - O 4.116862 21.688361 8.190844 - O 15.868925 24.866717 2.771276 - O 10.833613 14.805960 0.385733 - O 12.622386 13.079549 5.066241 - O 8.514182 19.717877 17.039156 - O 8.431481 24.748957 28.484308 - O 29.215104 21.406621 10.485422 - O 8.856383 22.264196 0.710004 - O 9.719695 22.620764 9.780425 - O 14.973358 15.306909 28.605878 - O 1.393591 30.941966 4.743600 - O 1.295729 16.963086 17.643943 - O 14.575146 16.710951 20.434452 - O 11.140477 20.209096 7.532318 - O 11.648853 20.085880 10.129382 - O 4.705114 23.814685 30.377502 - O 11.402423 26.963833 8.474280 - O 15.563406 23.197249 10.258128 - O 1.617218 22.517309 9.821773 - O 5.272632 16.651932 7.122090 - O 11.216637 23.132251 7.414002 - O 5.975405 25.029888 14.660418 - O 13.060297 21.642463 2.014821 - O 7.207914 28.778093 7.610027 - O 0.647428 18.793329 3.323716 - O 14.311253 29.212390 1.381911 - O 13.354602 2.528627 11.337542 - O 5.906970 27.864501 15.656544 - O 1.367837 18.676834 10.434365 - O 19.640915 14.521572 2.174026 - O 13.456385 27.862696 10.570724 - O 4.444726 21.099663 16.842991 - O 2.838309 20.291490 30.847088 - O 4.618016 19.616472 10.034124 - O 1.234787 22.938212 1.319170 - O 8.719772 27.425673 10.985528 - O 8.259735 24.241085 2.943490 - O 1.759281 27.154619 12.193412 - O 15.212673 15.596678 1.186081 - O 29.471661 29.013899 2.012081 - O 18.270777 18.173054 2.772017 - O 5.504167 27.917371 9.700707 - O 8.366879 24.143243 20.135309 - O 3.015737 21.886675 3.311301 - O 0.175332 28.228070 14.109874 - O 12.118570 29.778238 12.446093 - O 1.989958 24.304036 5.830120 - O 8.462725 22.661285 13.906407 - O 11.384495 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29.469016 5.341970 - O 23.195360 18.109148 14.579643 - O 20.139495 17.690580 10.918963 - O 29.446149 18.517270 12.652223 - O 3.992006 20.824239 12.146792 - O 23.199698 3.468718 16.424356 - O 13.209600 14.451512 26.850322 - O 25.128328 15.323892 2.562535 - O 5.671214 16.697888 16.264420 - O 24.734491 23.537985 30.784584 - O 0.532256 3.725113 2.598824 - O 3.119446 27.959010 18.816114 - O 21.734316 21.579012 5.999178 - O 29.623952 29.108986 12.313298 - O 30.820195 16.295376 30.515369 - O 30.198437 20.817177 4.117011 - O 18.629380 20.116347 10.422216 - O 23.354107 27.154084 4.176120 - O 16.285351 28.390709 5.140342 - O 20.166121 27.631141 3.992047 - O 2.454182 19.204277 14.017718 - O 27.451566 25.697167 1.371141 - O 20.431377 1.240001 7.445139 - O 23.448483 22.912353 11.334767 - O 27.435584 23.119483 18.876976 - O 21.494144 24.035151 1.669748 - O 24.348844 27.117932 13.503513 - O 20.597560 20.885612 30.781258 - O 29.612036 28.353283 9.833221 - O 30.551498 21.550115 17.677005 - O 14.834237 10.430796 26.070529 - O 23.341174 21.538774 0.747113 - O 23.421984 24.477658 8.927046 - O 20.702562 15.306909 12.149543 - O 0.492432 24.752774 12.230530 - O 1.862344 24.831721 30.945730 - O 21.769714 14.731398 4.226603 - O 29.718467 3.488349 7.771157 - O 3.381549 30.485010 18.098233 - O 20.936901 26.787148 10.090879 - O 20.674478 21.502082 2.355528 - O 23.378914 19.061820 7.731379 - O 4.561978 26.332395 17.305429 - O 14.425516 20.269609 8.451146 - O 20.380311 12.230677 0.583666 - O 24.495452 27.651998 6.756518 - O 15.976585 20.908889 30.852628 - O 21.193382 22.724613 14.697558 - O 28.407808 30.740222 27.106246 - O 15.914927 17.668026 8.833530 - O 27.184029 20.431721 5.277198 - O 18.741760 18.253114 30.815974 - O 30.081361 21.940741 -0.061310 - O 22.116934 25.898627 12.538247 - O 19.907465 21.501978 12.614446 - O 15.189575 18.249622 28.579743 - O 15.295880 21.457172 6.210023 - O 26.568456 0.876077 17.994985 - O 20.264127 28.671167 0.151763 - O 25.731390 29.147156 14.557734 - O 19.305267 25.836035 13.060692 - O 24.962694 25.262822 1.910610 - O 12.734924 27.320713 2.868505 - O 23.904207 4.228396 19.084028 - O 2.851327 22.777238 15.407916 - O 25.788152 25.412324 7.980608 - O 16.095943 1.482167 7.611224 - O 15.561531 0.292234 10.711568 - O 19.609429 24.069469 9.524150 - O 16.402471 14.698262 8.608594 - O 20.652246 21.670293 8.754265 - O 19.454303 18.200905 15.013897 - O 19.364862 30.325289 4.556886 - O 20.789980 18.078016 29.134599 - O 3.160929 23.508145 12.761961 - O 27.031873 25.628825 10.252225 - O 19.256656 14.473643 14.375903 - O 28.245496 24.312560 6.893337 - O 26.463420 19.430872 26.341258 - O 31.179057 31.171559 10.011396 - O 22.592535 20.485763 16.048212 - O 30.179750 18.810238 18.221160 - O 18.504092 21.943434 29.524607 - O 22.246722 24.117408 6.268059 - O 26.639434 12.684532 18.911436 - O 19.297369 25.552423 2.646357 - O 21.529827 29.432063 9.264960 - O 26.543163 26.205644 17.255968 - O 18.488945 20.260501 24.913296 - O 21.944358 27.796236 2.046146 - O 20.234225 0.159428 23.778197 - O 19.694740 29.902050 7.123445 - O 28.967011 25.787360 18.187982 - O 26.804750 15.166678 25.917326 - O 30.211034 18.445366 24.950485 - O 27.028067 25.327135 24.026124 - O 26.361798 30.808813 21.831453 - O 26.522386 15.490248 11.226798 - O 22.111237 26.647672 26.549808 - O 27.681332 29.899866 19.413203 - O 21.228564 25.183089 15.791727 - O 26.897010 18.944239 30.277919 - O 18.595491 27.214787 22.623781 - O 20.488800 14.880206 18.820269 - O 21.829851 21.498816 23.514036 - O 29.148267 18.092515 28.756028 - O 24.366099 27.896199 19.204639 - O 29.238327 26.948157 23.429617 - O 25.365723 26.701760 21.770036 - O 28.287199 4.778299 20.485202 - O 3.623995 25.571699 26.021231 - O 13.968807 20.198743 24.669162 - O 29.137685 24.743445 28.915875 - O 17.684843 15.502331 23.181737 - O 1.106011 29.360527 25.687468 - O 30.213614 20.660763 28.884145 - O 12.327361 24.646484 19.594598 - O 23.717703 15.582318 15.468539 - O 18.088386 20.676644 22.309526 - O 19.257785 20.491207 16.238440 - O 30.489450 3.908591 18.887999 - O 24.402457 26.135047 27.488875 - O 23.205652 26.570475 30.089338 - O 25.736439 17.047437 18.546654 - O 0.341328 26.344476 16.624400 - O 23.804527 16.977193 23.633512 - O 21.736793 19.805155 19.780200 - O 26.966366 23.065999 25.178548 - O 22.812998 2.059547 20.336872 - O 13.517757 18.606833 22.350519 - O 14.999098 24.439148 13.763204 - O 27.895858 20.504164 17.733250 - O 19.002994 13.848952 25.123301 - O 24.674591 3.794315 30.475014 - O 16.456172 22.724064 18.414789 - O 22.521922 10.710386 18.230383 - O 27.906977 17.219797 20.297998 - O 22.315444 22.511482 18.601419 - O 24.685297 0.286996 19.717864 - O 28.186555 27.247294 28.063617 - O 11.711320 22.877508 14.345244 - O 29.268496 21.634566 23.295553 - O 26.098002 18.531340 14.584962 - O 16.973200 21.873558 15.559092 - O 23.254511 13.343146 0.960445 - O 18.218220 29.994122 11.086879 - O 14.739385 25.181418 18.547290 - O 17.097642 28.056235 12.800908 - O 29.828623 13.809511 24.262911 - O 28.104468 25.644459 14.626369 - O 23.244972 28.926105 28.226074 - O 19.580989 17.686451 26.503786 - O 24.790355 23.612917 26.723972 - O 17.373333 20.114984 27.893862 - O 23.188208 19.664918 22.037991 - O 13.363063 18.219567 13.667100 - O 22.054442 26.329293 23.111973 - O 29.940831 26.356884 4.545500 - O 16.533170 15.991424 15.079363 - O 18.624577 17.559401 17.996750 - O 26.384922 28.923631 17.288996 - O 19.771016 16.701172 21.254380 - O 17.933406 26.953920 6.504605 - O 29.838836 23.883101 21.545174 - O 19.950460 11.103152 19.545178 - O 0.573710 0.362173 24.158127 - O 30.246099 26.085817 0.386165 - O 23.522285 17.555722 28.338813 - O 17.427481 27.093270 16.127482 - O 24.546077 14.332745 19.087254 - O 4.011395 27.559314 0.692757 - O 20.869332 21.533805 25.965287 - O 21.003342 10.426218 15.741764 - O 23.222163 29.340553 21.204714 - O 18.746677 2.186130 12.995327 - O 20.819337 14.401140 27.195935 - O 20.295925 27.726454 15.212430 - O 25.263296 16.798601 30.488747 - O 26.664749 16.179180 16.093145 - O 18.044305 26.695315 19.120141 - O 24.446439 22.414225 14.585596 - O 20.939665 28.859771 22.708607 - O 16.366600 17.840022 23.175584 - O 14.257838 26.185275 7.953655 - O 17.665538 15.695953 26.781750 - O 20.457699 24.649279 25.538530 - O 19.933142 30.649461 15.200683 - O 23.230180 29.221585 25.180735 - O 21.442649 24.445608 30.061493 - O 19.492142 22.611055 19.076209 - O 18.889683 19.851709 19.830178 - O 21.324535 1.970320 30.623096 - O 20.512761 22.802450 21.466778 - O 26.881892 23.907048 21.437173 - O 22.722858 22.324220 28.731763 - O 18.688829 24.598343 29.616992 - O 18.235004 25.219547 26.611283 - O 22.193658 17.280089 25.884394 - O 26.520538 26.893865 26.010416 - O 28.126865 21.250401 27.285938 - O 17.920594 29.014834 20.624706 - O 20.103620 25.206690 18.418510 - O 26.133608 18.166542 23.797011 - O 21.934387 25.121372 20.679446 - O 13.153088 17.459524 1.674007 - O 24.900296 23.147603 17.908974 - O 21.095579 18.792296 13.025855 - O 0.581903 26.647772 24.867558 - O 16.442604 22.961827 22.524763 - O 23.186947 23.787729 24.019204 - O 12.678505 29.688446 15.267004 - O 20.963591 18.202950 23.518352 - O 26.463696 20.855279 23.195567 - O 16.967318 27.283010 28.025278 - O 15.796428 29.080537 14.975472 - O 25.127509 29.048474 31.210236 - H 4.469007 7.402796 5.577037 - H 2.975391 7.156563 5.557655 - H 11.961698 12.531257 10.867700 - H 11.761406 11.477275 11.935830 - H 29.680351 13.364572 10.301222 - H 30.660990 14.348418 10.903127 - H 1.806199 8.693007 2.076599 - H 1.291757 8.598253 3.497256 - H 13.838372 11.067533 2.972722 - H 13.653268 12.408401 2.294706 - H 8.384140 5.467614 4.286182 - H 8.458507 6.909019 3.829326 - H 8.918862 0.602096 2.096880 - H 9.045187 1.537690 3.280350 - H 12.606509 14.766024 7.350203 - H 12.287564 13.370186 6.858465 - H 8.894974 17.623415 5.380002 - H 10.121660 18.509147 5.431118 - H 9.405901 0.224419 7.255388 - H 8.116082 0.837172 6.752598 - H 12.150843 9.038692 12.420374 - H 12.126335 8.404899 11.045746 - H 12.117856 5.608618 1.485522 - H 12.447123 7.080906 1.611409 - H 10.532661 7.201393 30.857569 - H 9.584871 6.021622 30.899149 - H 4.449118 6.479449 19.728077 - H 4.723338 4.992602 19.650732 - H 1.550620 13.762182 4.094343 - H 0.494037 14.570217 3.371427 - H 2.887864 4.369687 0.757569 - H 1.860288 4.661041 1.830461 - H 9.925337 11.358390 4.452150 - H 9.301005 12.618639 3.891902 - H 12.740330 1.177321 14.530295 - H 13.950060 1.894334 15.090956 - H 4.088400 9.852591 8.044129 - H 3.317135 10.358366 6.843614 - H 6.319101 12.520486 7.363081 - H 5.146450 11.747867 6.797532 - H 13.399421 9.384335 8.695897 - H 13.794202 7.993277 9.144226 - H 4.739862 13.892915 4.187960 - H 5.461946 13.946337 5.517484 - H 14.512347 2.559287 5.223861 - H 15.777490 3.021292 4.532587 - H 6.379676 5.651433 16.396143 - H 5.362380 6.436361 15.595586 - H 13.934387 13.787258 10.261392 - H 13.125716 13.364795 9.053307 - H 0.739531 8.040664 5.520387 - H 0.559421 6.715232 4.811385 - H 15.586756 18.416137 16.561771 - H 15.789884 18.596056 18.051154 - H 8.914507 7.344284 10.655444 - H 8.385218 7.598846 9.260113 - H 2.063138 7.704863 0.121228 - H 2.358155 6.666410 1.182584 - H 5.886650 31.527131 4.181356 - H 6.560671 30.432998 4.981646 - H 8.358447 8.278879 1.855743 - H 8.739460 9.037001 3.109527 - H 2.960690 2.654155 30.480112 - H 4.388161 3.154517 30.417978 - H 8.109520 11.083044 0.279956 - H 9.037094 11.958601 1.095371 - H 17.242371 4.731956 13.002693 - H 18.321483 4.055546 12.184231 - H 2.062070 15.090580 13.256800 - H 1.643986 15.943565 12.078022 - H 7.198515 2.594993 32.094739 - H 8.122874 2.596613 30.895800 - H 13.781271 14.709059 29.969195 - H 14.078107 14.959486 31.432435 - H 6.539852 8.579557 10.329041 - H 7.297124 9.592909 9.497446 - H 10.922405 5.665753 7.065473 - H 11.230825 5.397727 5.607757 - H 9.896230 8.552185 12.144034 - H 8.663373 7.983087 12.813427 - H 29.744048 17.474472 9.684557 - H 29.743501 17.580362 8.174364 - H 5.543670 -0.217748 13.600659 - H 7.019912 0.066314 13.422019 - H 29.774381 10.023839 1.318833 - H 30.697549 8.824245 1.293721 - H 16.619413 26.628146 0.487259 - H 15.738807 26.281730 1.668963 - H 9.421734 11.015326 9.326144 - H 9.528593 10.499012 10.745263 - H 9.982924 11.784732 7.377702 - H 10.634823 12.913035 8.148323 - H 3.866464 7.578893 7.778949 - H 5.057801 7.933516 8.643157 - H 3.308577 2.851449 4.229614 - H 3.818566 1.574266 3.596677 - H 18.034761 5.231957 4.758441 - H 18.331185 3.854690 5.312663 - H 12.648601 2.239109 3.282664 - H 13.427168 3.528784 3.432559 - H 16.256117 12.026446 6.850943 - H 15.406543 12.974896 7.669822 - H 12.358743 10.541251 14.342240 - H 13.466665 11.147151 13.507201 - H 5.192206 4.163333 3.166956 - H 3.912241 4.959796 3.028284 - H 17.008350 15.181852 3.749331 - H 18.482965 15.140590 3.409178 - H 13.322355 23.156575 30.256004 - H 14.422600 23.548833 31.219067 - H 4.552198 1.071598 9.964911 - H 5.751100 0.415980 9.313223 - H 4.603830 28.845257 13.229002 - H 3.845031 27.588945 13.600216 - H 3.255815 29.726381 29.124700 - H 4.608581 30.214686 29.597432 - H 26.155608 15.987108 9.559382 - H 27.231825 16.360168 8.562146 - H 6.740672 11.119131 5.236443 - H 7.772451 10.860102 4.159302 - H 10.877080 1.321535 8.366781 - H 10.434565 2.758024 8.186296 - H 15.386754 4.831098 3.092831 - H 14.501999 5.729669 2.255170 - H 7.528488 15.117566 11.125989 - H 8.755994 14.245770 10.967578 - H 0.187427 30.412427 21.034914 - H 1.251172 31.487976 21.094368 - H 11.096416 6.270873 17.508909 - H 11.581260 5.477130 18.703394 - H 2.180681 12.054645 9.448995 - H 3.290850 12.122921 8.421980 - H 6.424490 3.036591 9.972299 - H 5.656722 2.978873 11.275793 - H 4.978888 3.715666 28.088616 - H 4.620887 5.043415 27.455518 - H 15.290829 6.111886 10.321499 - H 14.862932 7.176143 11.309505 - H 8.041417 7.767218 17.872717 - H 7.481768 8.886015 17.020084 - H 31.081285 4.653955 5.380798 - H 31.326316 4.748457 3.889850 - H 0.987857 1.682553 6.850817 - H 1.779205 2.912803 6.460757 - H 9.513260 7.777618 5.799469 - H 10.335483 8.074281 7.035526 - H 4.740247 6.345173 11.238573 - H 5.845212 6.489631 12.263308 - H 13.283988 0.617437 3.645032 - H 11.858956 0.108730 3.596094 - H 13.701287 5.397011 6.039746 - H 15.057259 4.969763 5.519461 - H 3.881869 30.745727 8.489814 - H 3.495151 29.336500 8.885320 - H 19.871715 14.468035 8.374906 - H 19.556286 13.607773 7.169773 - H 15.620320 11.268666 8.995880 - H 14.515279 11.530538 9.996980 - H 6.661596 15.969853 13.349937 - H 5.228683 15.825776 12.883144 - H 31.260065 2.029973 4.900128 - H 31.815725 0.797955 4.218022 - H 9.607667 28.712134 3.632761 - H 9.874882 28.723451 5.122849 - H 10.438905 9.187585 15.003197 - H 9.809448 8.013268 15.721986 - H 5.979326 10.072832 12.549170 - H 7.388031 10.142966 11.999146 - H 3.429610 30.067811 0.111748 - H 3.877068 30.954066 1.254651 - H 11.133305 12.141425 1.925386 - H 11.610126 13.541117 1.600736 - H 3.175835 16.820930 2.113271 - H 3.859456 17.356758 0.873333 - H 4.105987 12.503307 10.839440 - H 5.144843 11.812774 11.697250 - H 13.555977 9.216922 1.052278 - H 12.089345 9.369159 0.709188 - H 6.414558 13.291387 15.451919 - H 5.993687 12.770368 14.094236 - H 15.401927 31.254614 3.052730 - H 14.485561 30.060561 2.890228 - H 0.146185 6.698370 30.362471 - H 1.380041 6.592204 29.491711 - H 11.710808 28.640093 3.104245 - H 11.179789 29.245270 1.822186 - H 3.787292 17.615401 9.909114 - H 3.205657 16.397048 9.224122 - H 8.713134 4.506346 10.275804 - H 7.631336 5.198075 9.473856 - H 0.557854 4.510877 26.946662 - H 0.730669 4.397407 25.446944 - H 2.907173 8.297148 10.053352 - H 3.021727 8.452628 11.554884 - H 6.473704 17.461886 10.400574 - H 6.303633 18.850339 9.821637 - H 1.764820 14.974091 7.450954 - H 2.461896 14.198358 8.548324 - H 7.012433 3.546772 6.421064 - H 7.979719 3.459497 7.582372 - H 8.308930 9.916954 18.727805 - H 8.955829 11.268049 18.946798 - H 6.314845 8.799845 4.942862 - H 6.383836 7.297979 4.765284 - H 2.281915 10.503675 4.376030 - H 1.305660 10.421627 5.530191 - H 12.514414 17.731416 8.471286 - H 12.571555 18.580443 9.723398 - H 14.901437 8.244459 13.353657 - H 14.404332 9.484625 12.641780 - H 15.055490 13.088513 3.425813 - H 15.167302 14.179908 4.469005 - H 9.681211 20.798193 14.351862 - H 10.856504 21.441364 15.056783 - H 3.377674 14.547515 16.599078 - H 3.800021 14.647788 18.049410 - H 5.393893 14.378993 11.162101 - H 5.044721 15.672438 10.457138 - H 0.715294 4.504161 12.464243 - H 1.882156 3.796608 13.119754 - H 8.448039 16.405676 12.513208 - H 9.008733 17.743863 12.945378 - H 15.844322 5.806515 14.376756 - H 14.996572 4.603096 14.023204 - H 30.780488 19.382422 7.357924 - H 32.059211 18.597736 7.155362 - H 1.652238 12.450301 2.327885 - H 2.178261 11.083589 1.944100 - H 10.108008 2.416138 5.615339 - H 8.597140 2.379386 5.526895 - H 8.052463 13.062857 8.529054 - H 7.114578 12.161135 9.303111 - H 5.528921 0.301622 20.399266 - H 5.046346 1.221339 21.500692 - H 11.876693 6.510891 3.650439 - H 10.366868 6.447839 3.741794 - H 6.864712 4.249950 28.957744 - H 6.484683 2.857244 29.413641 - H 16.622630 14.474762 11.573186 - H 16.760093 15.925750 11.982618 - H 5.587030 1.806388 6.870119 - H 4.201956 1.320192 6.499877 - H 17.199549 7.608072 15.152601 - H 15.793802 7.877751 15.645597 - H 5.389522 11.573369 3.530513 - H 4.750250 11.978664 2.219421 - H 10.067392 12.819908 12.449033 - H 9.650049 13.380011 13.792165 - H 11.830038 7.821809 8.570961 - H 10.670752 6.959008 9.022100 - H 2.689733 12.902696 14.404117 - H 3.362672 13.084484 13.060241 - H 8.900302 20.561866 11.840090 - H 8.542908 19.151252 11.422558 - H 14.293564 13.590647 14.395276 - H 14.356470 12.769412 15.665517 - H 27.824986 10.842302 25.614934 - H 28.167581 9.858638 24.516330 - H 11.589747 5.425228 29.951187 - H 12.323472 4.164338 30.355788 - H 1.776056 18.067019 0.791261 - H 0.672759 18.714160 1.601099 - H 8.662266 10.541937 15.573422 - H 9.244219 11.418369 14.484802 - H 12.021189 10.095103 19.600970 - H 10.976185 9.100993 19.140964 - H 5.465024 2.206402 25.605041 - H 3.958746 2.214988 25.756524 - H 8.905986 6.882670 27.913303 - H 9.021461 8.346434 28.282025 - H 9.999889 11.776204 16.790523 - H 8.790146 12.672605 16.948268 - H 19.451920 25.531079 22.855582 - H 19.824107 24.540157 23.937915 - H 8.725978 2.779397 22.768456 - H 8.094621 1.448459 23.117579 - H 7.416173 29.019439 31.699859 - H 8.794822 28.890217 31.087875 - H 9.110096 13.273091 21.666452 - H 9.850362 12.774672 22.889350 - H 10.601500 14.775046 15.051987 - H 11.452106 13.655997 15.614208 - H 6.308254 13.844586 25.971280 - H 7.817923 13.733908 25.994630 - H 30.914344 16.351386 21.499825 - H 31.280971 14.942188 21.914120 - H 15.259824 4.180929 24.044351 - H 14.269526 3.036182 24.016793 - H 5.604273 10.181940 20.328537 - H 6.911343 10.825650 19.917320 - H 10.399225 27.329794 31.655362 - H 10.838232 27.937203 30.339983 - H 8.146800 8.065351 26.131493 - H 7.331925 7.440151 25.019289 - H 8.720221 9.815026 26.568648 - H 10.187587 9.657602 26.906216 - H 12.872465 9.521654 22.649021 - H 13.627458 10.785466 22.295948 - H 7.041517 14.416124 28.042625 - H 7.146532 14.380611 29.552461 - H 16.288774 4.693970 16.401253 - H 17.389769 3.695208 16.687925 - H 27.202874 2.092991 29.305950 - H 27.844647 0.956512 30.073048 - H 9.944344 12.800686 27.976262 - H 10.364100 14.169028 27.482968 - H 0.525699 29.068652 27.401738 - H 1.328315 29.782295 28.468704 - H 16.379553 10.260840 0.933752 - H 15.843742 11.334170 1.857205 - H 4.278481 1.674879 1.206166 - H 5.504677 1.854652 2.075660 - H 1.866117 7.793986 21.876758 - H 2.740808 8.689557 22.728088 - H 10.461022 30.856487 17.035280 - H 9.149438 30.300992 16.522375 - H 30.252670 11.851952 20.934331 - H 31.427516 10.915114 20.750029 - H 13.105018 6.745812 18.247122 - H 13.141435 7.952081 19.161169 - H 15.417560 16.299118 17.657470 - H 16.112312 15.150635 18.357614 - H 13.873393 31.690094 27.742025 - H 13.624897 30.410335 26.972375 - H 31.567232 16.989040 3.638252 - H 30.427091 16.490390 4.500412 - H 4.657870 28.226242 23.368652 - H 3.923895 29.048513 24.406460 - H 14.063164 13.758763 17.407142 - H 12.599725 13.697256 17.789838 - H 2.047524 31.692197 27.208817 - H 2.986989 30.507984 27.125519 - H 11.981515 8.130639 25.896182 - H 11.496355 9.007592 24.761516 - H 3.749466 3.282398 6.699350 - H 3.165121 4.556500 6.127425 - H 8.669409 17.849682 17.560062 - H 7.580457 17.040703 16.888028 - H 2.211276 4.044779 19.526382 - H 1.906423 2.570218 19.683317 - H 27.976407 7.645448 18.283974 - H 26.692833 7.406100 17.517785 - H 10.967528 30.190312 23.137745 - H 11.143103 30.504085 21.667162 - H 11.788951 0.454269 26.236397 - H 10.796966 1.111994 25.300843 - H 5.462963 16.733233 3.069208 - H 4.634787 15.998685 4.101903 - H 3.726457 8.500342 24.840122 - H 4.289379 9.626938 24.000006 - H 9.562264 2.770941 13.627253 - H 10.565585 1.891156 12.912257 - H 6.526918 5.392654 30.618760 - H 7.374808 6.377857 29.842645 - H 11.516861 4.728814 20.815502 - H 10.434639 3.992865 20.054535 - H 17.631076 13.795694 17.928738 - H 18.661001 14.706932 18.561824 - H 13.653630 5.553910 29.492045 - H 14.796070 5.964114 28.587358 - H 4.658627 2.509075 19.881316 - H 4.941669 3.014691 18.482697 - H 12.104839 5.690240 26.058394 - H 13.368409 6.470480 26.352521 - H 14.318542 29.837669 8.059320 - H 15.631341 29.281544 8.568417 - H 4.739973 4.807761 25.493825 - H 4.382337 4.972655 24.032045 - H 1.157453 30.611381 0.649025 - H -0.188499 29.927160 0.759264 - H 4.974944 19.699115 22.797170 - H 4.289757 18.725156 23.731953 - H 1.113818 5.647702 21.999511 - H -0.130509 6.508774 21.953678 - H 1.110150 11.378158 11.018059 - H 1.525745 10.019278 10.495926 - H 9.917172 4.075824 26.548465 - H 9.027424 5.253404 26.211498 - H 7.790352 5.765663 18.778293 - H 6.383223 6.319175 18.852503 - H 0.392320 19.297560 25.539585 - H 0.827183 20.744062 25.641671 - H 1.191642 4.087517 28.946844 - H 2.304457 4.719249 28.137861 - H 6.427719 1.003457 30.505896 - H 6.938827 -0.412775 30.663857 - H 2.343536 16.437055 24.995283 - H 2.032350 15.414370 26.067278 - H 6.503363 25.062179 31.433244 - H 6.439344 26.366641 30.667623 - H 6.143352 9.387369 15.131418 - H 6.450006 10.859897 15.303229 - H 11.905947 7.003287 23.972862 - H 12.903272 7.364879 22.892821 - H 10.098130 4.240495 2.277470 - H 9.599764 3.684857 3.594586 - H 29.397827 6.460971 23.716973 - H 30.888863 6.655513 23.892640 - H 3.107406 9.489465 17.760558 - H 1.884047 9.151859 16.935144 - H 1.848053 7.129579 19.952111 - H 2.451454 7.453377 18.601941 - H 1.414932 1.149928 25.439441 - H 0.934592 2.311635 26.283008 - H 6.228660 4.808948 22.879823 - H 5.314239 5.312212 21.783257 - H 14.864154 5.489989 22.434618 - H 15.078367 6.240547 21.137440 - H 2.132994 3.684980 22.739578 - H 1.415864 3.365581 21.445127 - H 14.795556 13.313165 20.155537 - H 14.931139 13.424264 21.659256 - H 13.608659 9.347528 28.710636 - H 14.550104 9.754997 27.597288 - H 6.630548 11.619798 27.481777 - H 5.373269 10.776558 27.472133 - H 4.636804 28.470532 27.034252 - H 3.171302 28.264818 27.353441 - H 14.526821 0.938210 25.510132 - H 14.533836 0.676580 24.019026 - H 15.118818 29.919175 29.451697 - H 14.341178 28.623451 29.542633 - H 2.537281 8.831165 28.915656 - H 3.471973 9.984155 29.213751 - H 0.719215 25.651890 22.112146 - H 0.589189 25.620123 23.620118 - H 6.988354 14.059178 17.641624 - H 7.236871 15.236627 16.723066 - H 30.060000 16.293971 16.552870 - H 29.886448 17.097547 17.824106 - H 9.805930 3.977273 30.511146 - H 10.614300 2.792913 30.996659 - H 9.225784 16.319422 14.840151 - H 9.559970 16.147702 16.306687 - H 3.847616 8.545628 1.779518 - H 4.550629 8.184569 3.070760 - H 10.875101 30.585764 19.165912 - H 9.912101 31.299920 20.090307 - H 3.935167 5.267040 16.704198 - H 2.463447 5.433326 16.390694 - H 11.813798 1.055532 23.108520 - H 10.396163 1.452696 23.461316 - H 1.307806 11.036876 22.805878 - H 1.966186 10.265928 21.681570 - H 7.790954 4.185938 2.475457 - H 6.678952 4.773404 1.632706 - H 6.154125 3.123346 13.719507 - H 6.972848 2.464050 12.630050 - H 30.995185 10.135684 28.229971 - H 30.945041 9.634156 26.802438 - H 3.661153 15.404101 29.150847 - H 5.027938 15.058367 28.599247 - H 3.781523 7.533634 14.759030 - H 3.898448 8.130567 16.145354 - H 8.633972 9.906812 24.114591 - H 7.471369 10.513885 24.870707 - H 7.612836 2.181206 26.546939 - H 7.624655 3.267709 25.492773 - H 3.304969 8.498890 27.059060 - H 4.409469 7.477637 26.888719 - H 0.962217 11.964109 26.918453 - H 0.575552 13.240292 26.201693 - H 6.694887 9.699424 0.168807 - H 6.275905 9.622126 1.621520 - H 11.266787 9.432875 29.958698 - H 10.043787 9.726570 30.801260 - H 11.994463 12.452341 19.980633 - H 11.165158 11.737641 21.026268 - H 4.970432 7.930690 29.049454 - H 6.404504 8.361258 29.272941 - H 3.166673 13.957135 5.613504 - H 2.260163 12.827641 6.054386 - H 3.158349 12.470543 26.670573 - H 4.270239 13.384346 27.140212 - H 29.942370 7.645151 26.902775 - H 31.119228 7.393635 27.821274 - H 2.085796 9.955451 24.412662 - H 1.435203 11.170254 25.039460 - H 6.606691 31.445193 28.032991 - H 7.844904 31.760095 27.220858 - H 30.143920 12.637554 30.490646 - H 29.444145 13.470547 31.543420 - H 8.108493 9.645578 21.482057 - H 9.230070 8.669754 21.767936 - H 6.548917 6.154406 26.451247 - H 6.598055 4.713366 26.912642 - H 10.152174 13.003287 25.698188 - H 9.176645 12.059754 25.027380 - H 29.075291 3.492109 1.191598 - H 29.962955 2.641419 0.308267 - H 11.258265 7.505652 21.011524 - H 10.015432 6.758383 20.576954 - H 7.472114 5.506584 14.454649 - H 7.536549 4.911842 13.063957 - H 12.052400 10.165606 27.703833 - H 11.962011 11.277765 28.726980 - H 0.706525 7.093098 25.530042 - H 1.802940 6.811095 24.524933 - H 11.478464 3.683347 23.164546 - H 12.767513 4.476861 23.140399 - H 3.646376 12.121728 16.688691 - H 4.498731 12.529866 15.505979 - H 3.765842 13.127860 30.995695 - H 3.413258 11.919781 31.837196 - H 8.711985 25.790476 0.563100 - H 8.649933 26.894281 1.597342 - H 3.615817 19.058989 4.890652 - H 3.274733 18.633502 3.478378 - H 1.208864 14.822736 24.126114 - H 1.617818 13.682137 23.218542 - H 6.424868 7.136015 1.055906 - H 5.054475 7.152497 0.412752 - H 0.112191 26.285900 8.817183 - H 1.348700 25.699482 8.169839 - H 15.221084 22.709584 13.256818 - H 15.630352 21.711299 14.318807 - H 4.266873 4.239330 9.911127 - H 3.255247 4.672032 8.871281 - H 6.740313 25.181486 2.795812 - H 5.263306 25.450242 2.600575 - H 13.601481 24.122306 5.704046 - H 14.148759 23.017058 6.582002 - H 9.507637 24.650985 9.596494 - H 8.680251 25.319956 8.519551 - H 8.943966 16.101814 9.771651 - H 8.356823 17.401120 9.262769 - H 6.014660 19.166277 1.910081 - H 7.180173 20.109524 1.700891 - H 11.239919 25.359354 1.472048 - H 12.479496 24.728663 0.874074 - H 7.873461 20.474849 7.206121 - H 8.138480 19.637243 5.973207 - H 12.107112 2.576206 16.470119 - H 11.890845 3.827740 17.294004 - H 4.162148 28.346110 5.572598 - H 3.870580 28.729898 7.007725 - H 3.898032 22.123525 1.619355 - H 5.125292 21.249950 1.469037 - H 10.927473 27.079320 13.390007 - H 9.797828 27.514905 12.481127 - H 29.455602 29.779898 4.843305 - H 30.424948 28.951242 5.659143 - H 14.693773 15.658468 7.614067 - H 13.560120 16.575646 8.020899 - H 7.136134 21.402517 4.761704 - H 6.424992 21.508085 3.429403 - H 13.471541 15.504955 13.712271 - H 14.289987 14.816950 12.640500 - H 17.343341 26.684000 9.414787 - H 16.361182 25.795115 10.147688 - H 4.234581 26.305310 6.557510 - H 5.666318 25.903400 6.841225 - H 12.506447 1.265965 12.325745 - H 11.621972 0.112880 12.750000 - H 12.236335 4.629693 8.943480 - H 11.294196 4.281476 10.076182 - H 22.454219 11.538324 4.301167 - H 21.484170 10.403054 4.550289 - H 5.058214 18.206743 6.530088 - H 5.582305 19.610954 6.316981 - H 14.028892 29.686736 5.461973 - H 13.539040 30.985432 6.066396 - H 30.231923 18.405694 14.966996 - H 30.249635 19.884403 14.642958 - H 17.082932 1.391259 13.463778 - H 16.302666 0.841131 14.638699 - H 13.076542 23.172877 10.716957 - H 11.893795 23.489624 9.826633 - H 30.563605 21.839102 7.418448 - H 29.558906 20.768895 7.048136 - H 5.976058 14.031700 2.471687 - H 7.172798 14.778735 3.020909 - H 2.293407 27.630655 10.571961 - H 2.396835 27.443937 9.073184 - H 12.146869 18.697313 1.256919 - H 11.183885 19.580243 0.492071 - H 13.589591 27.011298 6.271159 - H 14.699549 27.480433 5.354752 - H 11.202479 17.167260 16.157187 - H 10.815122 18.623828 16.014852 - H 8.479150 1.124498 11.787322 - H 7.970823 -0.153294 11.154275 - H 6.719500 23.526307 8.598060 - H 6.692344 23.667020 10.105162 - H 16.688996 18.485203 2.132791 - H 15.825951 19.131529 1.070100 - H 5.682005 25.245358 11.892774 - H 4.405035 24.440801 11.774739 - H 21.891241 18.369936 1.994484 - H 21.205027 17.256787 1.231656 - H 11.383571 22.595019 18.860538 - H 11.795832 21.251958 19.424564 - H 9.409174 24.906555 4.363855 - H 10.064431 26.207097 4.777527 - H 1.937676 20.034656 18.200595 - H 2.213254 18.571915 17.924293 - H 7.179638 16.269465 6.549013 - H 8.499153 15.957654 7.222474 - H 9.800493 17.454842 30.133042 - H 8.416247 16.847599 30.049290 - H 10.495465 17.187726 8.302486 - H 10.758798 18.286747 7.295161 - H 11.600810 6.985197 12.624838 - H 10.783857 6.452423 13.782696 - H 1.430689 20.716931 8.153194 - H 2.841894 20.169479 8.179523 - H 10.917734 16.427394 2.934851 - H 9.995103 15.605622 2.060016 - H 18.191607 16.495416 5.249892 - H 18.575021 15.809007 6.543619 - H 10.901822 27.423465 27.970793 - H 10.093282 26.343126 28.657106 - H 13.039167 20.916102 28.748415 - H 14.331746 21.645569 28.450068 - H 17.039326 1.382069 10.274636 - H 17.691003 2.685074 9.863063 - H 4.385881 21.914713 7.300549 - H 3.753893 22.499954 8.545530 - H 15.061737 24.808690 3.282463 - H 16.560574 24.966667 3.425389 - H 11.755043 14.960886 0.177897 - H 10.355976 15.153638 -0.367403 - H 12.412281 12.276138 4.590195 - H 12.284530 13.782580 4.511415 - H 9.249000 20.054707 16.526497 - H 8.323767 20.411882 17.670292 - H 8.361890 24.832164 29.435342 - H 7.525040 24.745234 28.176763 - H 29.729763 21.595569 9.700784 - H 28.339223 21.735282 10.282827 - H 9.046949 21.658439 1.426227 - H 8.284740 21.769436 0.122919 - H 8.813349 22.326068 9.869436 - H 9.816955 22.819875 8.849228 - H 15.899971 15.185484 28.398814 - H 14.904099 16.225249 28.866812 - H 2.249635 31.337532 4.579440 - H 1.453216 30.070114 4.353022 - H 1.853120 16.377658 17.131284 - H 1.268583 16.566936 18.514897 - H 14.179518 16.792663 19.566677 - H 14.314328 15.840785 20.736142 - H 11.434766 20.992516 7.067689 - H 11.160987 20.456446 8.456779 - H 12.367752 20.622450 10.463310 - H 10.980216 20.128146 10.813027 - H 5.081163 23.472624 29.566445 - H 4.483639 23.035094 30.886834 - H 10.703062 26.334257 8.649663 - H 12.177444 26.424246 8.318011 - H 15.670300 23.535815 9.369208 - H 14.887201 23.752269 10.646627 - H 2.113157 23.211541 9.387816 - H 1.249908 22.935569 10.600473 - H 4.788652 15.827884 7.067876 - H 5.163103 16.935307 8.029798 - H 10.746341 23.682610 6.787777 - H 12.101140 23.497402 7.437478 - H 6.570719 25.394059 14.005275 - H 5.376002 24.477060 14.159092 - H 13.078117 22.232360 1.261206 - H 12.372901 21.009329 1.807796 - H 6.525302 28.730871 8.279388 - H 7.637504 29.619453 7.764293 - H 1.364248 19.089054 3.884918 - H -0.088866 19.358779 3.556887 - H 13.794385 28.448100 1.636743 - H 15.152993 28.851086 1.104126 - H 13.787048 3.221488 11.836708 - H 12.918976 2.986773 10.618818 - H 5.582624 27.908610 14.757051 - H 6.824555 27.606622 15.568412 - H 1.459332 19.114294 9.587908 - H 1.213742 19.387763 11.056511 - H 20.554090 14.648203 2.431529 - H 19.623977 13.654802 1.768250 - H 12.792886 27.381713 10.076096 - H 14.078302 28.163652 9.908246 - H 3.860216 20.398796 17.131720 - H 5.165657 20.646202 16.406111 - H 2.210913 19.939247 31.478381 - H 3.537765 20.662210 31.385195 - H 4.296215 20.029339 9.232740 - H 4.509350 20.286114 10.709404 - H 1.870402 22.923218 2.034713 - H 1.432891 23.742221 0.839007 - H 8.957267 26.888849 10.229455 - H 8.588730 28.302813 10.625410 - H 8.168017 23.396310 3.384142 - H 8.601125 24.023504 2.076113 - H 1.238871 27.658520 12.819103 - H 1.330697 26.299441 12.158523 - H 15.378972 15.029125 1.938716 - H 16.038489 15.601591 0.702102 - H 28.777020 28.631705 1.475764 - H 29.134767 29.873698 2.264033 - H 18.141451 17.335821 3.217602 - H 19.104753 18.074171 2.312736 - H 5.853590 28.419747 10.436747 - H 4.581429 27.784152 9.917593 - H 8.992349 23.757906 20.748933 - H 8.879528 24.781401 19.639147 - H 3.338319 22.217709 4.149507 - H 2.805432 20.968384 3.480843 - H -0.688111 28.050825 14.483079 - H 0.010366 28.866209 13.415758 - H 12.587838 29.445287 11.681133 - H 11.380803 29.178176 12.554984 - H 2.784412 23.896530 5.485139 - H 2.006676 25.195379 5.481608 - H 8.907457 23.384302 13.464036 - H 7.861640 22.311037 13.248946 - H 12.129683 25.624945 15.391984 - H 10.618340 25.537894 15.379419 - H 3.885449 24.799985 8.162430 - H 4.023886 24.435723 9.625318 - H 3.359081 30.718935 12.257555 - H 4.693318 30.708891 11.542288 - H 11.829979 29.848249 9.370569 - H 11.989923 30.949003 10.397532 - H 17.889274 25.326866 5.662656 - H 18.039464 23.894627 5.195719 - H 10.249619 19.561400 2.318610 - H 9.239849 19.049223 3.323565 - H 5.130979 22.694213 4.858898 - H 4.829011 23.871796 5.761122 - H 9.100269 27.844932 15.955346 - H 9.650564 28.727274 14.855098 - H -0.131427 23.761141 20.173686 - H 0.874689 24.107455 19.096796 - H 3.792577 20.729042 21.330607 - H 3.336207 21.565868 22.506763 - H 8.154166 25.862777 6.357039 - H 7.471972 26.924160 7.193682 - H 15.628996 19.051686 11.774357 - H 16.314602 17.820757 12.328122 - H 29.624067 9.135191 8.448738 - H 29.260417 8.107956 7.397813 - H 2.840787 26.945766 3.635089 - H 2.524025 25.651727 2.916048 - H 13.789259 20.478649 3.472468 - H 15.086374 19.722257 3.279438 - H 10.955996 28.447193 7.313065 - H 11.770304 29.270651 6.338019 - H 3.516409 11.777719 18.759043 - H 4.737850 11.118777 18.154251 - H 12.597028 24.572290 3.912966 - H 13.455859 23.360165 3.621323 - H 10.633925 19.529979 29.581947 - H 9.372586 19.667404 30.407799 - H 12.968134 2.395089 6.846892 - H 12.596214 1.121065 6.118584 - H 6.008612 19.011544 15.312010 - H 7.158530 19.778496 15.929560 - H 17.273291 23.154756 11.040486 - H 18.704069 23.553384 10.747459 - H 1.334115 28.755570 2.941281 - H 2.734438 28.956964 2.402363 - H 3.818795 18.214286 20.345037 - H 3.665151 19.459538 19.497903 - H 14.509346 16.034622 10.899770 - H 13.109646 16.298815 10.386997 - H 29.190863 2.200233 8.637715 - H 29.651279 1.014438 9.458569 - H 0.805642 30.941759 6.595071 - H 1.833498 30.755347 7.690816 - H 13.742507 5.466610 12.086982 - H 12.840828 4.915035 13.170788 - H 30.423711 21.898227 24.532490 - H 30.816892 22.810162 25.675153 - H 14.438923 29.047554 25.068410 - H 14.280768 28.535721 23.652462 - H 0.897818 26.484932 19.914621 - H 0.428395 27.716532 20.659403 - H 10.235893 25.232269 23.089815 - H 9.875096 26.534067 22.406410 - H 19.132082 0.551579 16.828330 - H 18.398269 1.868522 16.966442 - H 5.011594 15.643913 25.079535 - H 6.187915 15.399684 24.158385 - H 8.619980 15.066303 23.997479 - H 8.373597 16.539509 23.750796 - H 17.895188 30.172223 27.058592 - H 16.422910 29.823195 27.008868 - H 9.351136 5.098544 22.886194 - H 9.124817 4.328388 24.169757 - H 14.792520 20.188916 20.024164 - H 16.053502 20.783115 19.433617 - H 7.977033 21.271616 22.961961 - H 9.029539 20.183444 22.959359 - H 5.024017 2.209017 23.504944 - H 5.804800 0.913976 23.433226 - H 10.020041 19.795745 19.048347 - H 10.894349 18.669204 18.540030 - H 9.000718 16.259846 27.196658 - H 9.810584 16.285200 28.475474 - H 1.839120 23.801346 23.435736 - H 1.034291 22.628372 23.953691 - H 8.223537 14.624384 21.048373 - H 7.206433 15.379199 21.877620 - H 7.837616 27.356130 23.298444 - H 6.859861 28.151268 22.459608 - H 12.434039 15.502713 25.684550 - H 11.160891 15.946335 26.373164 - H 5.382343 25.258243 22.753960 - H 6.644039 24.715962 22.116817 - H 9.077860 2.289786 28.981052 - H 9.780968 1.567199 27.851715 - H 12.583872 28.775432 22.775143 - H 11.778797 27.693777 23.463453 - H 7.663222 3.336277 17.545178 - H 7.604007 2.762578 18.944913 - H 19.272397 10.760204 16.457206 - H 18.963299 10.798639 17.938717 - H 8.405774 25.307649 25.103496 - H 7.129900 25.281561 24.289026 - H 10.003845 28.909090 20.684511 - H 9.032884 28.036918 21.451613 - H 1.432474 18.227150 23.665086 - H 2.440043 19.107200 24.373756 - H 11.924340 19.494229 27.899788 - H 10.687926 20.114278 27.284388 - H 5.528885 11.591132 30.603308 - H 6.521798 11.086385 29.578003 - H 11.924495 29.189040 17.978501 - H 11.863297 28.478837 16.642925 - H 5.178752 13.979264 19.213333 - H 6.092946 14.923220 19.965059 - H 12.344421 31.083416 16.832661 - H 12.854803 31.467543 18.205196 - H 7.064247 22.193454 18.432523 - H 8.330251 22.509286 19.200233 - H 14.660760 1.380839 18.908973 - H 14.905105 -0.092294 19.158117 - H 13.318007 19.156682 25.916624 - H 12.770757 17.834727 26.411446 - H 8.772180 29.954849 24.355928 - H 9.812056 30.460736 25.332981 - H 4.175146 17.843579 26.514724 - H 3.969327 16.454888 27.081357 - H 16.919296 31.232129 16.897383 - H 15.422662 31.382286 16.725813 - H 6.787936 22.427858 21.210768 - H 5.885458 21.942768 22.325271 - H 9.777238 16.875804 19.925037 - H 8.935023 16.145949 18.900401 - H 8.078507 14.819984 5.094310 - H 9.191478 14.738753 4.071279 - H 6.315972 2.525204 16.294269 - H 6.076186 1.561106 15.151941 - H 25.176509 19.607021 20.297700 - H 25.979989 20.324516 19.233972 - H 5.407279 26.482846 28.658480 - H 4.726686 25.366556 29.421753 - H 13.604113 19.266815 15.051650 - H 13.221517 19.109384 16.507923 - H 12.456798 21.360010 22.078176 - H 12.835771 20.095704 21.336688 - H 6.699460 27.450556 1.926343 - H 6.934458 28.599914 2.883238 - H 0.946169 21.645269 20.047138 - H 0.255910 20.303427 19.925083 - H 9.733855 23.831398 11.405328 - H 10.665342 24.342102 12.483943 - H 11.819896 21.974672 23.950120 - H 12.762205 23.112955 23.621088 - H 16.828202 16.828644 20.745703 - H 16.736747 18.274937 20.307789 - H 14.707494 29.215925 20.211913 - H 16.116768 29.697376 20.484023 - H 12.727046 25.194095 26.649455 - H 11.723956 24.061239 26.601067 - H 6.324099 29.000465 20.345524 - H 7.101283 27.813392 19.817566 - H 17.183623 23.743153 25.489958 - H 15.771661 24.085499 25.064451 - H 13.475888 21.341071 12.794142 - H 12.089966 21.950089 12.808755 - H 5.365682 8.053037 21.162724 - H 4.051013 8.539290 20.590798 - H 1.903661 21.253210 29.484352 - H 0.590149 21.001851 28.774845 - H 10.037065 3.776640 11.732615 - H 10.407592 5.239604 11.852370 - H 2.574059 28.284013 22.504851 - H 1.857239 29.617213 22.479501 - H 8.325527 25.238758 12.585332 - H 7.783623 26.593720 12.182452 - H 5.664686 17.959852 29.352705 - H 7.014827 17.944520 28.668030 - H 14.151787 24.852882 15.173650 - H 13.531554 24.304215 16.440998 - H 6.487908 30.891428 25.534911 - H 6.171973 29.980384 24.367830 - H 2.905957 23.378624 26.646079 - H 2.908566 22.768020 25.260781 - H 5.935359 17.112568 -0.117029 - H 6.034431 16.356721 1.190937 - H 5.558149 20.381807 27.773010 - H 6.446650 20.763722 26.608277 - H 3.449713 20.760897 26.848140 - H 2.654093 19.599596 26.291129 - H 11.012993 25.741276 19.271164 - H 10.041662 26.832798 19.667382 - H 15.391564 22.610646 21.208683 - H 14.166915 23.280908 20.623125 - H 14.024218 25.192166 25.110145 - H 14.738254 26.294527 24.357253 - H 1.613471 17.581030 21.191978 - H 2.089271 16.144626 21.239441 - H 2.445967 24.035801 16.576593 - H 3.204142 25.077090 17.372070 - H 8.637577 25.630558 16.563811 - H 9.633372 26.233245 17.531827 - H 3.684422 18.857350 28.312769 - H 3.305355 18.781705 29.776490 - H 11.080854 23.084151 21.721935 - H 9.908668 22.527003 22.501333 - H 16.961118 25.494438 20.656950 - H 17.305483 25.990959 22.045033 - H 6.518125 13.233195 22.068489 - H 5.952068 11.884925 21.676517 - H 16.516939 27.659560 24.744942 - H 17.833504 28.115265 25.337297 - H 14.935106 20.872290 26.381219 - H 15.490868 22.278105 26.463127 - H 10.135618 28.593097 25.577697 - H 10.448205 27.169195 25.169424 - H 3.773829 13.065841 20.662537 - H 2.535796 13.276740 19.817143 - H 10.984438 14.730099 19.697186 - H 10.477205 13.712874 18.697254 - H 19.052550 19.250545 4.338966 - H 19.277077 20.585655 3.661498 - H 28.188238 27.666982 30.067373 - H 26.756495 27.955752 30.465642 - H 28.623673 11.766173 13.801905 - H 28.658116 10.352825 14.343345 - H 9.116335 1.452354 16.552850 - H 10.107027 2.578416 16.758791 - H 6.163189 30.950768 16.223909 - H 5.824520 29.518807 16.579841 - H 9.164299 10.983063 28.565892 - H 9.399222 11.714250 29.870527 - H 9.675157 30.415151 9.937359 - H 8.449913 30.596293 9.066808 - H 7.306637 19.648457 29.879941 - H 7.774472 20.873512 29.123457 - H 14.706705 26.136633 21.552506 - H 13.352526 26.646321 21.997829 - H 6.796245 27.388116 27.147655 - H 6.487270 26.173477 26.298490 - H 12.477599 22.369810 17.127300 - H 13.599612 21.552296 16.523433 - H 8.510202 1.770080 20.961471 - H 9.438793 1.795416 19.766074 - H 9.656738 21.865820 24.739344 - H 10.473680 22.147026 25.982495 - H 6.551484 20.390604 13.540235 - H 5.890980 21.039438 12.342469 - H 29.998763 24.537323 25.938081 - H 29.978473 24.105075 27.388820 - H 1.061556 28.152120 0.418262 - H 1.629206 26.968955 1.173105 - H 7.567335 31.686860 19.601661 - H 6.852527 30.869389 18.546821 - H 11.784093 2.018707 20.389280 - H 11.654298 1.802830 18.896482 - H 13.481145 26.552050 28.726554 - H 14.322623 25.640479 27.858885 - H 6.972869 24.310452 15.882702 - H 8.216839 23.454927 15.770860 - H 30.995010 23.362510 2.315733 - H 29.609388 23.972332 2.323812 - H 6.747086 28.672782 6.037239 - H 7.601245 28.256053 4.858832 - H 10.185721 19.131157 21.063888 - H 10.451267 18.559651 22.440391 - H 13.949874 27.426043 20.009591 - H 13.379570 27.904258 18.691275 - H 1.353089 23.026709 27.896261 - H 0.672827 24.177747 27.186155 - H 2.293190 1.772664 28.669492 - H 1.030310 1.618037 29.489931 - H 6.312134 23.033833 27.420513 - H 4.894998 23.167236 26.904932 - H 27.231275 22.407685 28.324871 - H 27.361692 23.811157 28.877276 - H 5.853783 19.638152 20.566840 - H 7.034211 20.411421 20.018623 - H 11.274896 16.381784 22.698273 - H 11.354338 17.115650 24.020024 - H 28.349234 27.133779 21.273803 - H 27.110507 26.296552 21.036107 - H 4.736704 27.246845 20.736315 - H 3.240953 27.014925 20.765246 - H 5.873511 12.093106 24.067028 - H 5.045803 11.831175 25.307265 - H 16.582805 25.460074 28.811762 - H 15.835492 25.382324 30.126058 - H 6.399680 19.701555 24.939826 - H 7.906750 19.699323 24.796200 - H 17.405736 23.593173 15.162152 - H 18.134218 24.523565 14.215801 - H 6.062494 17.771776 22.708225 - H 7.103743 18.027888 21.639533 - H 13.519654 27.972528 27.046480 - H 12.179832 28.341536 26.445976 - H 30.493721 18.461700 21.871679 - H 30.902588 17.900128 23.216803 - H 6.935096 16.806718 26.495067 - H 7.463256 18.225464 26.505135 - H 14.571715 26.832828 11.446928 - H 15.857174 27.065352 12.212059 - H 10.494988 22.593382 28.304496 - H 9.584790 23.688964 27.791530 - H 11.443961 13.941001 21.962022 - H 12.848614 14.160077 21.441589 - H 2.531012 26.039324 27.398459 - H 3.164553 26.386502 28.728868 - H 2.493613 0.137021 19.178531 - H 3.130400 0.952173 20.283938 - H 8.085556 28.511306 28.614658 - H 7.829685 29.340876 27.374400 - H 17.331534 12.046481 16.559881 - H 17.282470 13.263213 15.660408 - H 26.977882 9.295555 11.597292 - H 26.967120 10.651973 12.269533 - H 19.267222 12.329097 5.356021 - H 20.663502 12.146563 5.911880 - H 21.459408 8.193909 28.623013 - H 20.064799 7.801664 29.062448 - H 24.494850 17.753026 6.711031 - H 25.120039 16.392069 6.490052 - H 23.560246 8.764712 8.253378 - H 22.125987 8.375457 7.964800 - H 24.666443 29.314134 10.275721 - H 24.665461 30.422920 9.244951 - H 30.521787 13.000801 3.481461 - H 29.298311 13.717735 2.951361 - H 27.241663 22.832335 7.404549 - H 26.013812 23.027136 6.540646 - H 23.436856 1.270132 3.876437 - H 24.344605 0.496193 2.944287 - H 25.289651 4.693571 9.465325 - H 25.502559 6.088767 10.013043 - H 24.764076 17.364440 2.866400 - H 23.927528 18.132721 3.867312 - H 21.754805 14.869915 9.251261 - H 20.830575 14.852959 10.450179 - H 23.336727 6.259833 10.314032 - H 22.585566 7.493367 9.860112 - H 18.998005 9.415672 3.855287 - H 20.287863 9.496950 3.066898 - H 21.468081 2.335089 4.660577 - H 21.313701 1.336847 5.788218 - H 21.105222 17.717062 6.385533 - H 20.771051 16.256576 6.168264 - H 1.373538 1.282472 12.618583 - H 1.528645 2.042783 11.318674 - H 23.543916 2.585823 8.334618 - H 24.260556 1.314926 7.930711 - H 28.823972 15.966650 1.834133 - H 30.265446 15.909523 2.293245 - H 25.358544 11.709491 10.718982 - H 24.759680 12.845883 9.917813 - H 25.052931 20.907039 3.112112 - H 24.719346 19.530435 2.577717 - H 27.123920 3.547639 5.945630 - H 28.524631 3.584991 6.518785 - H 20.613584 8.867563 13.158940 - H 19.183911 9.293132 12.900438 - H 18.703755 11.046247 6.959902 - H 18.014849 11.397614 8.261380 - H 21.231974 4.084768 11.573412 - H 21.324535 5.395969 10.822360 - H 30.408052 12.904392 16.960424 - H 31.747486 12.856707 17.664370 - H 28.857079 27.439027 15.734775 - H 27.864134 28.572041 15.585659 - H 24.656853 6.052142 6.445601 - H 23.250281 5.508096 6.313448 - H 21.034497 30.273517 29.639167 - H 22.528249 30.257726 29.393508 - H 26.510091 9.837490 0.116741 - H 27.508939 9.715864 1.247849 - H 23.253031 3.667619 0.618689 - H 22.125366 2.662849 0.722148 - H 26.225946 17.714103 5.064157 - H 27.120602 18.846002 4.605584 - H 3.462301 3.548703 15.198304 - H 4.288871 2.441436 14.579728 - H 22.346634 11.452925 29.585610 - H 23.157769 10.448446 30.376165 - H 24.995550 2.890838 6.669839 - H 24.856923 3.838179 5.497141 - H 27.240198 17.273600 2.865153 - H 26.590715 16.243449 1.965790 - H 21.725788 3.745511 7.749109 - H 21.389039 3.659688 9.222584 - H 29.951987 6.617580 8.626616 - H 31.076523 5.885355 9.327445 - H 30.669041 1.695662 14.487801 - H 29.669982 1.875534 13.364670 - H 16.908259 12.361187 4.518616 - H 17.570712 11.665061 3.348804 - H 18.443911 4.957783 9.822052 - H 17.159634 4.606656 9.101470 - H 18.126300 6.432455 1.174566 - H 16.787888 6.028624 1.755488 - H 28.713853 -0.574913 6.484143 - H 28.154236 0.527560 7.357801 - H 1.204182 6.720806 11.357372 - H 2.096513 5.859157 10.489501 - H 20.062660 12.948257 9.887161 - H 19.988340 11.586935 10.545319 - H 17.876728 8.725326 30.918090 - H 18.774085 7.507296 30.973316 - H 24.021380 27.620788 8.832585 - H 23.984454 26.785887 10.094913 - H 28.663526 7.844734 4.785119 - H 28.268478 9.199703 5.332740 - H 26.541026 5.307265 1.146265 - H 25.409659 4.525164 1.778896 - H 29.416547 17.140528 6.291490 - H 28.391766 17.232277 5.180949 - H 0.809140 9.363308 14.402977 - H 0.506742 9.858371 13.004634 - H 20.484182 4.204480 3.662349 - H 21.928704 3.878722 3.347493 - H 31.025006 9.986899 7.004570 - H 30.484059 9.479043 5.684967 - H 28.110628 3.944084 28.286753 - H 28.151109 4.639054 29.631102 - H 18.486162 3.549041 7.707627 - H 17.707592 2.512221 6.926135 - H 20.375948 2.896121 18.081955 - H 20.196492 2.643135 16.600169 - H 25.758411 13.227363 7.390871 - H 25.939207 14.723354 7.536541 - H 14.878513 7.271055 5.071822 - H 15.678569 8.409306 4.475005 - H 15.282524 8.721087 30.311303 - H 15.553778 7.583122 31.272214 - H 24.142083 30.537444 6.858412 - H 22.966053 30.319887 7.786592 - H 22.195756 12.991060 8.306997 - H 21.941874 11.843117 7.353234 - H 22.978917 15.725758 30.210728 - H 22.628723 15.046720 31.517696 - H 21.207727 29.317192 12.260743 - H 19.757727 29.038728 11.926297 - H 29.541504 3.986479 12.386412 - H 29.749427 3.657492 10.923391 - H 17.282853 10.253595 11.502658 - H 16.611665 9.199250 12.356918 - H 27.481241 3.471002 9.813007 - H 26.643518 3.151481 8.593162 - H 22.060523 7.039469 0.747943 - H 22.006254 8.405939 1.397335 - H 26.174285 9.299153 9.770065 - H 27.441107 8.874763 9.058062 - H 0.202527 10.807872 16.496758 - H -0.590877 9.526131 16.636563 - H 16.933050 23.931035 0.362609 - H 15.994713 23.508868 1.473102 - H 20.338441 8.086910 6.622483 - H 21.551101 8.218088 5.725744 - H 31.120508 10.717152 9.163983 - H 29.699511 11.236440 9.109194 - H 24.222076 2.325565 10.548864 - H 25.357927 1.955865 11.478950 - H 26.770142 5.894374 7.183086 - H 26.572154 7.387697 7.333693 - H 28.976514 13.572570 5.295484 - H 28.449125 14.904661 5.784657 - H 19.180525 31.025431 0.873433 - H 19.150735 30.735280 -0.612103 - H 25.996587 18.581925 12.525990 - H 25.985190 18.304626 11.037745 - H 29.711063 14.361796 13.864814 - H 29.619991 13.641516 12.536358 - H 27.467947 13.792609 13.559737 - H 26.365327 12.875141 13.075611 - H 22.587774 30.389584 1.713059 - H 22.178138 31.124084 0.454249 - H 26.187513 30.451154 5.689785 - H 24.922432 30.623229 4.876242 - H 28.459970 7.443488 11.759545 - H 27.840766 7.715476 10.405106 - H 20.729596 13.653356 14.865676 - H 22.069730 13.218856 14.311468 - H 18.801001 25.879537 0.861747 - H 18.475292 25.977301 -0.613465 - H 25.376926 13.882392 5.444426 - H 26.546528 13.163419 4.806457 - H 18.666787 14.485086 30.016951 - H 18.348255 13.724425 28.747373 - H 27.925128 1.260726 10.531492 - H 27.910957 2.196825 11.721203 - H 20.875300 10.893669 27.675811 - H 21.459969 12.287053 27.583411 - H 30.986262 4.481145 13.925346 - H 29.837081 4.792902 14.860271 - H 25.843185 9.224058 4.423068 - H 26.012468 10.121736 5.630302 - H 16.917763 0.075565 1.461331 - H 17.708033 0.149341 2.750487 - H 27.839531 5.629088 4.046193 - H 29.312987 5.934892 3.880948 - H 24.204937 8.185717 3.063477 - H 25.187513 8.846273 2.120023 - H 21.915835 3.390212 13.793804 - H 21.171408 4.703481 13.908037 - H 17.702175 1.272897 30.861938 - H 17.118924 2.664074 30.734109 - H 21.377211 6.134866 6.725284 - H 21.248433 4.887467 5.877164 - H 14.830416 17.489054 4.258258 - H 14.083156 16.771618 5.362243 - H 18.018679 16.681140 31.090466 - H 18.270952 15.580081 32.098397 - H 24.621438 10.763068 2.909483 - H 24.943714 12.018602 3.691575 - H 25.031225 21.381066 17.619424 - H 25.776298 20.213997 17.007289 - H 17.882281 7.943937 11.089213 - H 17.974743 6.439251 11.228012 - H 17.755842 8.025213 8.481271 - H 17.362490 8.814615 7.250819 - H 22.550685 9.851171 10.356666 - H 22.621299 11.240555 9.759574 - H -0.115486 12.134909 12.247768 - H 1.254796 12.433149 12.818095 - H 0.985501 15.542069 9.628927 - H 0.646613 16.792376 10.412370 - H 17.080189 12.003464 13.799127 - H 18.467888 11.933548 13.198046 - H 17.968366 12.489758 10.735319 - H 16.499570 12.133432 10.648344 - H 13.938746 9.606085 6.128781 - H 14.098752 10.853503 6.971540 - H 18.661742 6.957875 17.268902 - H 19.723839 7.855900 16.671076 - H 22.482048 6.975231 13.331611 - H 22.163817 7.659822 12.019376 - H 1.849439 7.638945 13.194174 - H 1.951386 6.858802 14.487573 - H 17.003604 9.454489 3.342067 - H 17.064545 8.067040 2.739433 - H 12.527071 9.477196 3.264621 - H 13.669937 9.256858 4.232713 - H 24.591010 11.150262 7.261898 - H 25.921346 10.654426 7.787490 - H 23.722778 15.244023 8.171165 - H 22.575455 16.229350 8.102790 - H 23.364099 29.595717 11.711481 - H 22.641710 30.893402 12.004846 - H 27.907910 13.201809 7.946578 - H 29.363297 13.486266 7.641900 - H 20.201838 4.841985 1.161567 - H 21.495473 4.830830 0.375260 - H 28.008987 10.684975 17.005231 - H 27.335437 11.606773 16.010990 - H 15.334796 5.665873 7.723150 - H 16.454408 6.598451 8.133833 - H 0.090776 6.530490 15.967430 - H 1.089041 7.560017 16.452648 - H 19.613169 2.618790 1.922223 - H 18.471092 3.485975 2.407554 - H 23.482147 8.898827 13.751511 - H 24.982377 9.098178 13.789784 - H 28.161913 2.418608 15.234854 - H 27.836507 3.501308 16.241714 - H 10.597716 10.033306 6.110571 - H 11.869299 10.851914 6.040894 - H 23.716655 21.339705 5.342512 - H 24.208026 22.524952 4.538995 - H 22.741242 11.522725 12.183811 - H 23.571070 11.282440 13.427010 - H 14.391086 0.632850 29.935955 - H 15.691871 1.164932 29.373158 - H 23.230162 10.806829 26.755709 - H 24.680869 10.648613 27.158589 - H 18.834715 13.767484 21.317704 - H 20.123970 14.143858 20.619091 - H 26.530096 7.643357 12.951808 - H 25.551238 6.605667 13.458692 - H 28.439656 8.054047 20.997716 - H 28.307846 6.722468 20.289608 - H 23.063241 8.046515 27.139066 - H 23.755712 7.218866 28.200845 - H 28.089499 30.394372 22.686975 - H 29.499428 30.254239 22.153723 - H 29.271667 11.294218 27.060639 - H 28.011378 11.773126 27.749271 - H 23.788986 23.315557 20.000403 - H 23.558345 23.527124 21.481598 - H 19.946094 3.001255 21.216929 - H 19.904613 1.591911 21.768222 - H 23.529695 5.878856 2.938471 - H 24.039198 6.212439 4.324481 - H 23.674660 18.901323 17.878755 - H 23.964084 17.631480 18.650524 - H 24.735217 8.572936 17.641913 - H 24.397409 7.112424 17.430529 - H 22.251930 7.874842 24.999057 - H 23.320693 8.929002 25.194980 - H 16.288731 7.938158 22.131220 - H 15.222413 8.940696 22.518233 - H 24.250291 1.567679 27.145297 - H 24.488309 0.766365 28.407492 - H 30.036770 8.941968 23.205216 - H 30.486586 9.847232 24.332184 - H 31.348365 -0.093618 30.426222 - H 30.751611 -0.078136 29.034985 - H 24.304836 2.640545 24.395008 - H 23.660596 3.719682 25.238996 - H 29.787781 20.365487 21.786716 - H 29.089161 20.311858 20.444721 - H 25.734632 11.769992 29.442275 - H 26.885241 10.794119 29.317118 - H 24.576311 15.066277 21.061922 - H 24.181802 14.117198 22.173456 - H 26.961197 5.814983 24.943803 - H 28.105428 5.027947 25.546468 - H 22.260115 31.889953 26.162331 - H 22.116458 30.383922 26.106386 - H 23.191122 15.467650 28.038680 - H 22.906720 14.044681 27.607206 - H 17.240715 3.939532 25.435312 - H 17.133330 5.441993 25.283742 - H 2.540423 15.412796 31.405479 - H 2.027305 14.435430 30.369447 - H 29.485083 1.684590 24.719924 - H 28.030438 1.613070 25.133188 - H 22.732210 5.484877 15.127176 - H 23.935147 6.193621 15.712429 - H 20.230871 0.657718 18.736296 - H 20.821809 -0.057576 19.932558 - H 20.847581 8.222134 21.002790 - H 21.573570 9.387043 21.641399 - H 18.380891 3.449160 19.528367 - H 19.105969 4.775571 19.445944 - H 28.881300 14.859835 18.225521 - H 29.339095 14.263086 19.539374 - H 29.817759 4.955750 31.037706 - H 29.339231 6.346998 31.394548 - H 15.479125 12.916612 24.053242 - H 16.699872 12.301854 23.402285 - H 20.276507 30.786062 27.325271 - H 19.484228 31.677917 28.257357 - H 26.761952 11.397868 20.510098 - H 26.964082 11.593124 21.997684 - H 21.535680 3.296958 27.290583 - H 20.986200 1.982365 27.802260 - H 22.567668 5.283718 21.977678 - H 22.027848 6.091043 20.816336 - H 27.107872 3.044267 1.304530 - H 27.482085 1.669018 1.814970 - H 22.203198 12.407030 18.029535 - H 22.496410 13.242974 16.801887 - H 14.862773 -0.289740 21.985007 - H 13.431466 -0.392942 22.467298 - H 17.419477 4.151797 21.690380 - H 18.183209 5.227740 22.432643 - H 29.688775 10.792468 18.609613 - H 29.228968 9.353545 18.709481 - H 26.082686 7.899224 23.535494 - H 26.272254 8.230100 25.000581 - H 26.306286 11.834258 24.848554 - H 25.101067 12.599529 25.352240 - H 13.879477 1.662653 21.716738 - H 14.059825 3.163615 21.636238 - H 25.775767 1.011871 22.884058 - H 26.122606 1.249786 24.338360 - H 29.926322 4.163452 26.853580 - H 28.946681 3.067733 26.490814 - H 25.642499 4.209895 18.755429 - H 26.507659 5.265611 18.100558 - H 4.481651 13.339352 22.675686 - H 3.833575 14.406153 23.532324 - H 26.808600 13.172562 0.174524 - H 27.786199 12.100820 0.607609 - H 20.929615 3.074582 23.461701 - H 21.613642 3.206829 24.805766 - H 28.389599 16.443903 26.288887 - H 29.011303 17.048567 27.529758 - H 1.293862 0.226617 14.801585 - H 1.678302 1.664291 14.523742 - H 15.931439 3.475530 18.310200 - H 14.592970 3.687290 18.985146 - H 20.873684 0.683530 2.000035 - H 20.586528 1.196380 3.395178 - H 24.295146 9.973921 15.987930 - H 25.440312 10.454377 16.853755 - H 7.081740 8.158289 22.998424 - H 5.953884 7.178906 23.244685 - H 22.077146 7.654214 16.385678 - H 21.532609 9.014123 16.767807 - H 24.664704 1.987057 30.464674 - H 25.651526 0.980546 29.912394 - H 30.431063 7.790191 12.789141 - H 29.891828 6.474609 13.309108 - H 20.910056 12.939348 22.669130 - H 22.077638 12.629744 23.581705 - H 21.054530 27.107121 28.598839 - H 21.638558 28.503777 28.586268 - H 18.572542 2.097237 29.133620 - H 18.774903 2.451239 27.675666 - H 12.653610 1.951407 -0.081634 - H 12.714149 2.912066 1.086855 - H 19.663170 4.989244 28.140065 - H 19.389253 4.434915 26.758188 - H 18.509944 -0.596121 20.968020 - H 18.019402 0.806090 20.676356 - H 26.413723 9.280032 21.738635 - H 25.982045 7.916576 21.242110 - H 28.041363 6.713106 1.994406 - H 27.441735 7.500279 0.848675 - H 19.584316 6.190707 15.212017 - H 19.272845 5.785402 13.787023 - H 19.607606 6.782549 23.849984 - H 19.817430 5.307145 24.116538 - H 0.426191 12.630727 19.641013 - H 0.605868 14.127771 19.776919 - H 25.994274 30.201504 24.578913 - H 25.857187 29.093859 23.556062 - H 26.253283 5.983411 15.374955 - H 25.629852 4.606249 15.456520 - H 29.423166 11.297883 22.752372 - H 29.410311 12.799968 22.940711 - H 17.624589 -0.435570 25.204635 - H 16.686096 0.519981 24.498909 - H 30.662270 14.135729 28.571050 - H 31.061039 14.541755 29.973912 - H 0.379108 10.008925 30.686445 - H 1.082034 11.272726 30.238563 - H 19.692513 7.051313 25.782495 - H 19.515523 7.661133 27.156790 - H 18.457679 2.491855 14.862390 - H 18.834308 3.844291 15.428926 - H 29.675349 29.657275 19.618410 - H 30.824511 29.360398 18.678630 - H 28.620101 11.479906 2.755142 - H 28.419516 10.114404 3.377287 - H 13.560982 -0.037092 32.056057 - H 12.742991 -0.731968 30.988380 - H 20.916372 1.238953 14.939912 - H 21.766462 1.374402 13.694562 - H 23.645474 7.156490 20.973474 - H 24.324062 7.616421 19.700730 - H 16.322842 11.643291 19.894025 - H 16.356401 12.630330 18.746627 - H 29.117334 9.950622 29.842426 - H 28.244508 8.859318 30.424770 - H 28.882805 8.105381 14.699047 - H 28.537850 8.343444 16.153773 - H 17.777566 5.207134 30.754596 - H 19.193842 5.185462 30.220191 - H 23.721944 6.404387 25.915507 - H 24.930773 6.185741 25.030735 - H 16.036944 10.068458 16.532966 - H 14.605407 9.575972 16.540334 - H 29.845287 30.955934 17.257709 - H 29.830745 29.651512 16.489487 - H 24.557983 12.424317 23.402586 - H 23.923478 11.724474 22.219573 - H 25.636007 0.231215 26.402098 - H 27.091054 -0.050526 26.093303 - H 23.961801 4.818724 13.405661 - H 24.952186 4.425285 12.330375 - H 12.463861 3.803910 26.814086 - H 11.805003 4.444190 28.017349 - H 17.363054 13.116639 26.148210 - H 17.341850 12.193015 27.347529 - H 17.336861 9.515956 20.104477 - H 18.579112 10.356207 20.311089 - H 23.159819 10.721578 20.376171 - H 23.605061 9.341637 20.811393 - H 18.589823 7.205705 4.981507 - H 18.373006 6.930688 6.454345 - H 18.000394 6.112573 20.287629 - H 17.703376 7.135897 19.212231 - H 20.929973 8.080531 23.154539 - H 20.400597 8.722631 24.419199 - H 18.947961 10.518585 24.105562 - H 20.235125 11.299274 24.265650 - H 28.042961 8.740607 26.688262 - H 28.259371 8.588571 28.178881 - H 29.423238 13.573004 26.905155 - H 29.725054 15.056316 26.880882 - H 19.046704 9.802766 27.494069 - H 19.384414 10.565130 26.230484 - H 13.841425 12.046074 25.272416 - H 13.707824 13.551431 25.361552 - H 15.768185 4.671199 30.345157 - H 15.730602 4.324705 31.818393 - H 14.091210 26.404943 31.027853 - H 12.705295 27.013838 31.047456 - H 16.369065 8.381754 24.487628 - H 17.412487 8.078744 25.541835 - H 0.694100 26.133421 28.889360 - H 0.175351 27.512834 29.235790 - H 17.788510 10.606182 22.112066 - H 17.163294 10.023087 23.361465 - H 16.002572 8.352242 18.030319 - H 15.498751 7.223249 18.904065 - H 25.052788 5.668266 27.632169 - H 26.028106 6.399068 28.530266 - H 28.305300 15.304816 22.872179 - H 26.830915 15.605953 22.706648 - H 14.770466 2.981560 26.794108 - H 14.999476 4.391801 26.293436 - H 27.027561 2.668350 23.020116 - H 27.609298 3.948476 23.581146 - H 28.892103 5.510122 16.815764 - H 29.810870 4.382576 17.235768 - H 27.189392 14.774194 29.607215 - H 26.703962 15.438731 30.877901 - H 16.301033 2.448627 22.093578 - H 16.353794 2.426168 20.580763 - H 24.800943 8.586113 30.780986 - H 24.229005 8.656030 29.381023 - H 13.299726 11.487340 16.861286 - H 12.806147 10.102512 17.222571 - H 18.140512 1.999872 25.392751 - H 19.350313 2.883350 25.174246 - H 29.244547 2.704205 22.726327 - H 30.754022 2.612474 22.655874 - H 14.846840 7.822066 27.435604 - H 15.631342 6.999110 26.436006 - H 19.967642 7.106473 19.551689 - H 21.236050 7.569675 18.867233 - H 20.548235 10.412943 0.913882 - H 19.880023 9.084875 0.628186 - H 20.442391 18.575733 9.251667 - H 19.741236 18.955541 7.964802 - H 1.582196 29.430959 15.611744 - H 0.758566 30.279538 16.556965 - H 16.884038 30.115040 6.237887 - H 17.829585 30.187126 7.417988 - H 21.475662 26.879126 7.015312 - H 21.128884 25.476244 6.564136 - H 27.181352 27.050522 3.025973 - H 26.927862 27.564516 4.427204 - H 30.707187 25.045237 15.618731 - H 29.662529 24.740109 14.566361 - H 23.403759 13.742702 12.793509 - H 23.614499 14.780242 13.875634 - H 27.863889 27.984535 6.359394 - H 28.505577 26.886789 5.537759 - H 24.261750 2.100886 15.829389 - H 25.625659 2.103380 15.172395 - H 25.093004 19.949686 29.485549 - H 25.271937 20.231490 28.008909 - H 24.306480 24.529113 15.128436 - H 24.511465 25.237000 16.450847 - H 25.842046 29.270879 3.072049 - H 24.433537 28.740391 2.909019 - H 0.670175 27.539315 6.824516 - H 1.638998 27.979160 5.747569 - H 22.927097 29.508130 16.194922 - H 22.192667 28.290264 15.675971 - H 19.351172 27.593168 9.845660 - H 18.490618 28.791089 9.504590 - H 25.144070 21.628511 7.719167 - H 24.203040 22.213132 8.750949 - H 18.066364 21.268632 7.250866 - H 18.525125 21.177542 5.811027 - H 30.040964 16.623708 13.450767 - H 31.358481 15.943491 13.756299 - H 17.066159 18.973583 7.852559 - H 18.146498 18.325529 7.013042 - H 22.047959 31.572490 17.624840 - H 23.552602 31.423105 17.699872 - H 26.440238 23.012478 14.295309 - H 26.765451 23.439990 12.879906 - H 26.927570 31.159160 12.356775 - H 25.974578 30.470432 11.403174 - H 27.481948 19.798222 0.314100 - H 26.720639 20.544201 1.389191 - H 17.835471 17.100988 13.569455 - H 18.243322 18.228867 12.645636 - H 26.023463 27.247310 12.684606 - H 26.732700 28.379923 11.973222 - H 15.306567 20.207766 9.926232 - H 15.437377 21.087135 11.151587 - H 29.268660 1.442448 19.709204 - H 29.692441 2.366255 18.587203 - H 28.708522 22.108908 13.650360 - H 29.413899 21.403012 12.511917 - H 24.152985 24.475790 3.485332 - H 22.818239 23.941369 3.011260 - H 25.134107 14.406308 28.298979 - H 26.169363 13.302137 28.329735 - H 18.697408 28.595486 1.802178 - H 18.378726 29.469840 2.996264 - H 31.450158 23.624749 6.123066 - H 30.524486 22.926260 5.149855 - H 27.430146 2.168244 4.582846 - H 26.048608 1.807898 4.079461 - H -0.149118 21.304323 14.776452 - H -0.194875 22.815449 14.855816 - H 23.754566 1.320300 12.609012 - H 23.955889 0.533701 13.886755 - H 26.244973 23.951512 10.716452 - H 25.230437 23.085030 11.431868 - H 28.267435 0.407647 3.839844 - H 29.742323 0.699315 3.662280 - H 23.917336 18.145043 9.540528 - H 23.818730 16.992548 10.517220 - H 30.206321 26.746735 10.198328 - H 29.148857 25.860405 10.821293 - H 21.849546 20.235456 12.001198 - H 22.821652 19.592349 11.035113 - H 22.747461 28.812477 4.742544 - H 22.350248 30.271206 4.821466 - H 23.295481 17.246934 14.983120 - H 24.064253 18.315172 14.234954 - H 20.682771 18.082926 11.602446 - H 20.009156 16.786588 11.205396 - H 29.763853 19.328283 12.255292 - H 28.493944 18.565466 12.567280 - H 3.429159 20.164691 12.552293 - H 3.458701 21.618983 12.132703 - H 22.404039 2.994902 16.666548 - H 23.503533 3.861583 17.242630 - H 12.628285 13.889072 27.362149 - H 13.901754 14.701552 27.462397 - H 25.416845 14.672410 3.201723 - H 24.537855 14.844664 1.981231 - H 5.436034 16.421952 15.378541 - H 5.112095 16.171719 16.836053 - H 24.077949 23.284268 30.135884 - H 25.508515 23.761733 30.267809 - H 0.563377 2.834901 2.949231 - H -0.069625 3.669955 1.856579 - H 3.727714 27.543235 18.205070 - H 3.209962 28.896318 18.644382 - H 21.002318 21.183718 5.525730 - H 21.622500 21.284581 6.903081 - H 28.717490 28.935973 12.567512 - H 29.662059 30.057596 12.191154 - H 30.357466 16.174022 31.344457 - H 31.501118 16.938589 30.712481 - H 29.302454 20.608066 4.381055 - H 30.127389 21.664095 3.676654 - H 18.701742 19.187270 10.203558 - H 17.691482 20.301672 10.374956 - H 22.818794 26.555033 3.655726 - H 24.193137 27.186994 3.716580 - H 16.521785 28.531529 4.223554 - H 17.017936 27.892961 5.503382 - H 19.632744 28.392233 4.221132 - H 20.428561 27.259720 4.834308 - H 2.559645 18.256653 14.102082 - H 1.702414 19.412411 14.572477 - H 28.338177 25.338697 1.330503 - H 27.439871 26.384568 0.705126 - H 19.662596 1.810189 7.454782 - H 21.040399 1.647853 8.060753 - H 23.027682 22.052613 11.336959 - H 23.266786 23.266257 10.464152 - H 27.835947 22.383977 18.413325 - H 27.903777 23.889720 18.554857 - H 21.536819 24.307353 0.753060 - H 20.715695 24.472951 2.014103 - H 24.175513 26.782361 14.383047 - H 24.656579 28.013270 13.644580 - H 21.457442 21.248520 30.993700 - H 20.336420 20.409822 31.569714 - H 29.576233 28.481904 10.781064 - H 29.774115 29.227380 9.478373 - H 30.933021 21.689541 16.810268 - H 30.756812 22.349957 18.161082 - H 15.627101 10.955053 26.183458 - H 15.117033 9.676209 25.553948 - H 23.925502 21.155055 1.400988 - H 23.807056 22.314356 0.434610 - H 22.980814 24.225579 8.115839 - H 24.239009 24.884982 8.639315 - H 21.595216 15.425208 12.474208 - H 20.240036 14.878494 12.869794 - H -0.054394 25.016954 11.490650 - H -0.105299 24.739521 12.978042 - H 1.142378 25.018042 30.343099 - H 2.578949 24.541905 30.381181 - H 22.011491 15.657120 4.198050 - H 22.259985 14.378099 4.968928 - H 29.875448 4.269083 8.302233 - H 30.558962 3.312937 7.348038 - H 4.290795 30.701111 17.891343 - H 2.946869 30.435828 17.246843 - H 20.686951 25.873827 9.950870 - H 21.374506 26.788402 10.942191 - H 21.037884 20.809630 1.803550 - H 21.309136 22.215980 2.293956 - H 22.519000 19.349704 8.037815 - H 23.935001 19.836480 7.814460 - H 4.939307 26.934385 16.663975 - H 5.299131 25.792335 17.590335 - H 13.629488 19.959931 8.019092 - H 15.019117 20.487936 7.732674 - H 21.332082 12.268051 0.678359 - H 20.227147 12.357176 -0.352695 - H 23.917425 27.419620 6.029802 - H 24.963307 28.429514 6.451867 - H 15.950163 21.775815 31.257564 - H 15.252356 20.914172 30.226771 - H 20.693128 22.379630 13.957987 - H 21.542145 21.947729 15.134647 - H 28.023389 31.059684 27.922578 - H 29.004950 31.436809 26.833446 - H 15.027995 18.001458 8.969198 - H 16.246917 17.503104 9.716035 - H 27.017236 20.426773 6.219741 - H 26.525635 21.027732 4.920098 - H 19.481747 18.353291 30.217129 - H 18.036545 18.759468 30.412850 - H 29.430596 21.587367 0.545207 - H 30.853663 22.099903 0.481322 - H 22.848116 26.409717 12.885222 - H 22.345144 24.989852 12.733899 - H 19.886916 20.717757 12.065987 - H 19.309138 22.112145 12.183247 - H 14.681095 18.236703 27.768871 - H 15.884561 18.887403 28.417066 - H 16.240472 21.548708 6.085123 - H 14.988995 21.026092 5.412387 - H 26.366629 0.706707 17.074761 - H 27.170991 1.619589 17.975619 - H 19.550644 28.033582 0.177433 - H 20.573688 28.648592 -0.753718 - H 24.927592 29.551499 14.884304 - H 26.100605 29.796461 13.959139 - H 20.238562 26.048619 13.060995 - H 19.146875 25.452056 12.198309 - H 25.877208 25.012328 1.779655 - H 24.578914 25.236982 1.034096 - H 12.494082 26.460445 2.524752 - H 13.151575 27.134849 3.709985 - H 23.506695 4.954970 19.563930 - H 23.673745 3.450578 19.592080 - H 2.155981 22.145151 15.590100 - H 3.629030 22.404942 15.823614 - H 25.341696 26.231880 7.767919 - H 26.275393 25.191464 7.186851 - H 15.208935 1.285476 7.309959 - H 16.441207 0.639861 7.907105 - H 14.896139 -0.385869 10.594683 - H 15.186447 0.887120 11.360917 - H 20.228167 23.351525 9.390162 - H 19.266849 24.257274 8.650308 - H 16.358280 14.870578 9.549118 - H 17.278215 14.987597 8.352489 - H 19.827840 21.214921 8.925211 - H 21.309276 21.164987 9.233023 - H 19.353357 19.004936 15.523382 - H 19.899935 17.595600 15.606559 - H 19.530359 30.112920 5.475441 - H 20.001361 31.009722 4.350363 - H 20.963497 17.176977 29.407091 - H 21.618511 18.535648 29.277225 - H 2.379581 24.048525 12.644837 - H 3.077324 23.154054 13.647320 - H 26.789406 26.343898 10.840538 - H 26.525048 25.790425 9.456457 - H 18.780162 15.107965 14.911459 - H 18.649089 13.741018 14.274144 - H 28.777577 25.076637 7.115388 - H 28.757643 23.847536 6.231755 - H 26.010690 19.724528 25.550667 - H 26.517360 18.479788 26.247663 - H 31.643218 31.312306 9.186182 - H 31.808758 31.423350 10.686903 - H 22.937057 20.549564 16.938979 - H 22.767060 19.581410 15.787599 - H 30.672062 19.095402 17.451393 - H 30.838768 18.727536 18.910426 - H 19.342168 21.756599 29.947635 - H 17.855387 21.499162 30.070533 - H 21.908175 23.234354 6.120298 - H 22.676960 24.350270 5.445318 - H 26.736625 12.218976 18.080748 - H 27.480053 13.123896 19.040086 - H 18.778040 25.061429 3.283110 - H 19.652954 26.289009 3.143582 - H 21.424783 28.495440 9.432098 - H 21.768236 29.802250 10.114875 - H 27.311465 26.089653 17.814975 - H 26.786231 25.795633 16.425883 - H 17.716796 20.513411 25.419316 - H 18.453477 20.810192 24.130472 - H 21.528050 27.898652 1.190325 - H 21.216393 27.658209 2.652157 - H 19.292305 0.158065 23.948538 - H 20.635268 0.166631 24.647302 - H 20.520741 29.483048 7.365087 - H 19.815650 30.822696 7.355876 - H 29.236112 25.952397 19.091630 - H 29.773380 25.530984 17.740464 - H 26.529838 14.730340 26.723716 - H 26.569543 14.553840 25.220663 - H 30.308516 17.751258 25.602361 - H 29.361228 18.840284 25.145678 - H 26.472752 25.453072 23.256711 - H 27.905128 25.572973 23.731914 - H 26.921372 30.282812 21.260111 - H 25.728748 31.215077 21.239482 - H 26.634624 16.425999 11.394144 - H 26.148950 15.144564 12.037526 - H 22.931259 26.614063 27.042419 - H 22.336620 27.104618 25.739478 - H 27.549894 29.346389 18.643386 - H 27.333681 30.754057 19.156824 - H 21.035891 24.319617 15.426316 - H 22.183731 25.243125 15.774871 - H 26.384166 18.168242 30.503867 - H 27.537812 18.630915 29.639615 - H 19.211503 27.915782 22.836776 - H 18.044720 27.134471 23.402519 - H 20.920850 15.671924 19.140813 - H 21.118240 14.492830 18.212012 - H 21.377882 21.303398 24.334870 - H 22.327917 22.295250 23.698035 - H 29.904525 18.661310 28.611884 - H 29.327141 17.662785 29.592430 - H 24.619918 27.183977 18.617657 - H 24.891122 28.643028 18.916841 - H 30.082315 26.913156 23.879827 - H 28.931797 27.844976 23.563733 - H 24.602003 26.182052 22.020767 - H 25.083508 27.183338 20.992432 - H 27.673883 4.523565 19.795864 - H 27.947940 4.358174 21.275538 - H 4.331715 26.214003 26.074233 - H 4.053923 24.728535 26.164294 - H 14.080765 19.705897 23.856266 - H 13.748955 21.085572 24.383801 - H 28.999678 25.687480 28.838516 - H 29.645809 24.640327 29.720492 - H 16.935684 14.912804 23.095416 - H 17.305817 16.330556 23.476039 - H 2.055267 29.412196 25.575773 - H 0.768434 30.131711 25.231893 - H 30.116873 21.054541 29.751216 - H 29.531303 21.074277 28.355288 - H 12.713834 24.877627 20.439254 - H 13.077706 24.459134 19.030583 - H 23.517731 15.297226 16.360148 - H 24.670332 15.515529 15.403199 - H 17.793953 21.510086 21.942218 - H 18.219730 20.111803 21.547991 - H 20.010507 21.050498 16.430361 - H 18.970557 20.173320 17.094407 - H 30.139791 4.390319 19.637604 - H 31.439648 3.961775 18.990598 - H 24.382184 25.220016 27.208627 - H 25.108020 26.527860 26.974958 - H 23.560466 26.972571 30.882217 - H 23.968393 26.197265 29.647554 - H 26.521320 17.240104 19.059560 - H 25.499737 16.154254 18.796511 - H 0.726851 27.204770 16.458574 - H 1.088465 25.746456 16.644185 - H 23.367149 16.461263 24.310822 - H 24.085349 16.332207 22.984388 - H 22.127044 18.952441 19.588328 - H 22.072689 20.033226 20.647027 - H 26.589697 22.373108 24.636096 - H 27.162985 23.772367 24.563229 - H 22.107885 1.794367 19.746341 - H 22.410403 2.062437 21.205284 - H 12.773681 18.069727 22.622731 - H 14.127083 17.987107 21.949404 - H 15.859249 24.674539 14.111000 - H 14.910630 24.962991 12.966967 - H 28.537986 20.042851 18.272781 - H 28.421934 21.036822 17.136801 - H 19.376479 13.096126 24.665050 - H 18.909813 14.519669 24.446774 - H 25.300654 4.192769 31.079590 - H 24.798506 4.269638 29.653464 - H 16.150211 23.578044 18.109276 - H 15.866832 22.501777 19.135551 - H 21.885568 10.306784 17.640136 - H 23.371203 10.400564 17.915798 - H 27.845227 16.883412 21.192013 - H 28.826389 17.466327 20.197313 - H 21.391482 22.722458 18.467196 - H 22.323095 21.571696 18.783012 - H 24.087320 1.027914 19.816333 - H 25.240206 0.523580 18.974671 - H 28.619455 28.030989 27.725014 - H 27.529313 27.031394 27.402064 - H 12.182753 22.801943 15.174866 - H 11.663621 23.819346 14.181243 - H 28.367774 21.454662 23.564936 - H 29.189483 22.331155 22.643823 - H 26.538612 17.722035 14.844039 - H 26.479942 19.203719 15.149108 - H 16.666482 21.776692 16.460631 - H 17.797845 21.388278 15.532705 - H 23.670323 13.000438 1.751573 - H 23.353613 12.643401 0.314870 - H 17.569462 29.510474 11.598181 - H 17.793007 30.828049 10.886901 - H 14.968550 26.032851 18.919817 - H 14.741687 25.325058 17.600932 - H 17.852674 27.548568 13.098286 - H 16.712643 28.406657 13.604159 - H 29.955950 13.758185 25.210215 - H 30.712845 13.893724 23.906131 - H 27.963527 26.240951 13.891138 - H 27.689471 24.825933 14.354294 - H 23.345647 28.624422 27.323254 - H 23.732894 28.288972 28.747827 - H 19.238458 18.447104 26.034414 - H 19.886540 18.038044 27.339999 - H 25.569448 23.515401 26.176489 - H 25.047553 23.254415 27.573417 - H 16.665655 20.708076 27.641542 - H 17.819666 20.565305 28.610960 - H 22.997021 18.822928 22.451189 - H 22.922993 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29.979787 15.714729 + H 19.834089 30.259179 14.332294 + H 22.765433 29.136222 24.348296 + H 24.147522 29.336568 24.932752 + H 21.833815 23.762971 29.516307 + H 22.096355 25.144660 30.076579 + H 18.542239 22.623078 19.193567 + H 19.840905 22.469236 19.956256 + H 18.734082 19.081394 19.283702 + H 19.826102 20.026849 19.737026 + H 21.767296 1.142061 30.438213 + H 21.194803 2.370265 29.763186 + H 20.819842 22.078453 22.012454 + H 20.036486 23.372632 22.070339 + H 25.962765 23.981401 21.180443 + H 27.325550 23.588142 20.651235 + H 22.602958 21.422082 29.028415 + H 22.565622 22.289479 27.788205 + H 18.475684 23.666182 29.573662 + H 19.641294 24.622717 29.708905 + H 18.350721 25.428365 27.538233 + H 17.857326 26.013038 26.231859 + H 22.247121 17.873428 25.135179 + H 21.263271 17.259665 26.108437 + H 26.360597 27.662079 25.462239 + H 26.913648 26.253527 25.417405 + H 28.292277 21.484242 26.372598 + H 27.610207 20.446043 27.237941 + H 18.182719 28.510829 19.854315 + H 17.918851 28.377745 21.339091 + H 19.952213 24.261882 18.443925 + H 20.356010 25.385010 17.512567 + H 25.262260 17.786193 23.686016 + H 26.697510 17.645451 23.225425 + H 21.467554 24.333622 20.958280 + H 21.437201 25.441141 19.926594 + H 13.313550 16.915425 0.903008 + H 14.013285 17.556534 2.082518 + H 24.085398 23.040705 18.399631 + H 25.541604 23.420082 18.565261 + H 20.318809 18.842171 13.582966 + H 21.788862 18.481320 13.607992 + H 0.949349 27.512157 24.683025 + H 0.915347 26.425867 25.736928 + H 16.555184 23.851491 22.190014 + H 16.264686 23.077340 23.458161 + H 22.857068 24.683316 24.092252 + H 23.921744 23.751936 24.631596 + H 13.581267 29.398683 15.135510 + H 12.467544 30.183264 14.475245 + H 20.446938 19.008395 23.541999 + H 20.728820 17.791573 22.686557 + H 26.250292 19.926323 23.283492 + H 26.053519 21.118825 22.371838 + H 16.575514 27.918388 28.624457 + H 17.865406 27.590716 27.902859 + H 15.803732 28.469767 15.712452 + H 16.127004 29.901258 15.340667 + H 24.879310 29.764573 30.625572 + H 25.035756 29.414206 32.090039 &END COORD &KIND H BASIS_SET ${BASIS_SET} @@ -3127,16 +3126,18 @@ &END KIND &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL LOW PROJECT ${PROJECT} RUN_TYPE MD - PRINT_LEVEL LOW &END GLOBAL + &MOTION &MD ENSEMBLE NVE STEPS 10 - TIMESTEP 0.5 TEMPERATURE 350.0 + TIMESTEP 0.5 &END MD &END MOTION diff --git a/benchmarks/QS_ot_ls/H2O-256.inp b/benchmarks/QS_ot_ls/H2O-256.inp index 28e308c12e..1cd702c420 100644 --- a/benchmarks/QS_ot_ls/H2O-256.inp +++ b/benchmarks/QS_ot_ls/H2O-256.inp @@ -4,7 +4,6 @@ @SET POTENTIAL_FILE_NAME POTENTIAL @SET EPS_SCF 1e-6 @SET EPS_DEFAULT 1e-12 - &FORCE_EVAL METHOD QS &DFT @@ -18,20 +17,20 @@ &END QS &SCF EPS_SCF ${EPS_SCF} - SCF_GUESS ATOMIC MAX_SCF 20 - &OUTER_SCF - EPS_SCF ${EPS_SCF} - MAX_SCF 50 - &END + SCF_GUESS ATOMIC &OT MINIMIZER DIIS PRECONDITIONER FULL_SINGLE_INVERSE &END OT + &OUTER_SCF + EPS_SCF ${EPS_SCF} + MAX_SCF 50 + &END OUTER_SCF &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL BLYP @@ -42,776 +41,776 @@ &CELL ABC 19.7340 19.7340 19.7340 &END CELL - # 256 H2O (TIP5P,1bar,300K) a = 19.7340 + # 256 H2O (TIP5P,1bar,300K) a = 19.7340 &COORD - O 3.255901 3.688405 12.233196 - O 16.070915 1.855224 2.671883 - O 14.430416 11.166566 6.965595 - O 3.193559 0.023208 0.578067 - O 7.727474 2.923744 1.420645 - O 15.625821 12.743272 4.965716 - O 5.667053 6.761802 4.274583 - O 8.679988 11.155767 16.528346 - O 16.437650 6.552064 14.765867 - O 9.743913 0.846814 13.583578 - O 11.611481 14.073408 17.181213 - O 2.334528 14.445330 14.357176 - O 6.899834 18.979840 2.401200 - O 17.135403 7.948223 18.492081 - O 0.301116 19.378486 10.711962 - O 3.355849 15.055856 16.761154 - O 4.191357 12.923494 13.054658 - O 13.404400 2.583312 3.042674 - O 11.458216 7.724938 0.083129 - O 15.328469 4.825143 16.973443 - O 18.377167 2.076604 13.162943 - O 5.001031 6.013815 17.632807 - O 7.565213 0.635175 10.686386 - O 3.071148 15.465948 5.861605 - O 7.597675 9.381749 12.966876 - O 15.398571 1.942103 8.153702 - O 15.773356 18.923564 13.522681 - O 11.634086 11.260727 8.426820 - O 10.694751 16.707250 4.511765 - O 1.520652 7.188747 18.597189 - O 9.262206 7.938121 14.412353 - O 7.092153 0.477485 14.704975 - O 11.418210 7.298544 10.447168 - O 12.045829 12.534893 0.989496 - O 9.374221 1.210496 5.195853 - O 1.383329 19.321531 3.824144 - O 7.883681 3.101988 15.246867 - O 8.374488 11.428684 11.715591 - O 10.662076 10.282190 0.336566 - O 3.430752 10.678359 9.683614 - O 7.205562 13.589012 16.372127 - O 2.853099 0.963068 13.796587 - O 19.014248 6.480330 17.094428 - O 4.193880 2.828439 9.915639 - O 5.482566 7.295503 11.806390 - O 19.471724 1.734725 4.307353 - O 3.449645 1.415875 2.769827 - O 14.090557 3.280133 15.111847 - O 15.593729 1.840739 13.443937 - O 12.323683 2.367383 10.399977 - O 16.924719 16.375867 11.290493 - O 17.368333 18.108276 0.486965 - O 6.128596 9.141663 5.550795 - O 12.865798 16.543055 0.781893 - O 18.132650 12.678232 5.868495 - O 10.063360 9.352667 9.224044 - O 6.851907 12.361788 5.407360 - O 3.646807 18.191374 11.344920 - O 9.651652 5.146348 14.029226 - O 14.702155 19.318694 7.337933 - O 4.704722 3.557252 14.693143 - O 4.439323 12.293040 16.213110 - O 2.950685 3.495988 4.653586 - O 17.645646 11.885171 16.078799 - O 3.867803 12.784598 2.985852 - O 1.516840 3.465029 17.959152 - O 17.051930 2.450441 17.079846 - O 19.052576 18.154859 2.542852 - O 18.539634 15.742451 5.369952 - O 16.941509 4.797414 12.127366 - O 18.108998 8.014378 8.914854 - O 11.735772 15.618760 10.583048 - O 6.527237 16.638142 6.817835 - O 4.739175 17.241359 1.712942 - O 15.763694 16.015069 15.125115 - O 14.633659 8.502790 5.979803 - O 17.990406 19.186138 6.711449 - O 17.087648 19.261891 4.235336 - O 6.438457 14.158798 13.659355 - O 8.637943 5.975711 5.714379 - O 3.696492 13.367660 10.371699 - O 10.713109 4.276733 19.458257 - O 12.191594 14.267573 3.227457 - O 19.620798 1.745324 15.930104 - O 14.840105 15.130419 3.594617 - O 18.535909 1.843986 7.833154 - O 19.534650 16.625726 16.461936 - O 1.134677 12.883140 2.503369 - O 17.911147 17.356065 14.336023 - O 19.065729 19.177456 17.261382 - O 13.413726 3.933294 18.936849 - O 19.375578 9.292636 2.168931 - O 10.273633 16.549201 1.711851 - O 8.525888 3.117505 11.428861 - O 9.322632 19.294095 3.039398 - O 2.624955 11.554152 7.372725 - O 6.487449 16.945619 15.216364 - O 10.806371 18.628583 16.498068 - O 14.276748 6.232826 10.342518 - O 6.455733 10.037931 15.344037 - O 17.423747 15.481898 0.065549 - O 8.401200 10.434403 6.762831 - O 4.351816 16.028540 9.836889 - O 16.612817 16.655486 7.064014 - O 12.198466 7.918098 4.815168 - O 0.404921 14.904948 18.786777 - O 5.119635 16.880267 17.731520 - O 5.140209 6.557387 0.772534 - O 18.903965 17.397377 9.161172 - O 5.258866 19.604276 12.726662 - O 13.924546 13.731471 13.576097 - O 14.594605 8.826509 11.807322 - O 6.365614 19.580663 17.233310 - O 14.491966 18.128083 16.449138 - O 16.341737 11.986195 0.479400 - O 12.906412 19.058193 1.577441 - O 9.023452 7.055536 19.384766 - O 9.828802 8.369960 6.418495 - O 6.593163 4.547219 12.793384 - O 16.368425 18.507138 9.479435 - O 5.820127 11.058639 0.460154 - O 12.570333 18.481994 4.177579 - O 10.782149 4.942074 16.398826 - O 6.041042 15.272321 0.787093 - O 10.159136 16.780419 8.748393 - O 2.565982 17.474942 7.802971 - O 2.372918 4.158929 8.049443 - O 1.618699 1.588523 7.208223 - O 14.218329 18.236910 11.272203 - O 8.393945 14.735975 8.457569 - O 7.233905 10.745578 9.156340 - O 4.501307 3.466444 18.763272 - O 14.961867 10.294275 9.565178 - O 15.587410 13.498738 16.827908 - O 17.819941 0.938842 10.397867 - O 15.152387 15.624832 9.191503 - O 1.301035 4.830551 3.069971 - O 13.466662 7.437013 14.296970 - O 7.793273 10.322016 3.724300 - O 15.396563 7.909817 8.319641 - O 4.096870 6.633955 8.484160 - O 5.458836 8.937566 9.749795 - O 18.564046 4.273689 18.472243 - O 0.507789 9.863045 19.419463 - O 8.536523 16.508306 19.314851 - O 10.573013 11.348021 4.370387 - O 11.173137 11.525483 12.506452 - O 6.526180 5.975264 15.410860 - O 4.666320 13.234851 6.675427 - O 6.402945 13.151964 8.883378 - O 14.376039 10.834261 14.016712 - O 12.414962 17.952195 7.781521 - O 15.010477 14.767335 19.167546 - O 19.030000 14.611263 12.585150 - O 13.687862 10.891629 16.670175 - O 18.228913 4.485968 7.304354 - O 19.452020 4.604955 11.192355 - O 5.551354 0.465377 8.319775 - O 6.508259 14.411282 3.238631 - O 12.221639 13.029840 10.583593 - O 4.066102 9.924226 13.111459 - O 8.562132 5.495116 1.808549 - O 14.811554 4.923188 3.636113 - O 6.258811 19.338925 5.522351 - O 11.344385 1.682912 8.058418 - O 16.546534 19.702995 18.030429 - O 3.531111 10.317432 18.943618 - O 6.491499 16.121738 11.637543 - O 7.528156 8.090478 1.871301 - O 7.387113 2.962459 5.373266 - O 14.786713 13.534978 11.094518 - O 18.969830 3.106882 2.108279 - O 8.837248 18.119152 6.081332 - O 16.662775 8.466431 3.953000 - O 13.082313 10.454414 3.258637 - O 8.800684 5.165380 8.265621 - O 8.354846 7.754998 16.924572 - O 2.636580 7.693780 6.195845 - O 13.379317 6.797664 1.827698 - O 8.112212 10.301131 19.156016 - O 8.384419 14.074378 11.889330 - O 0.625772 5.501543 5.762600 - O 0.501632 7.576243 11.607246 - O 13.137721 19.687247 14.749134 - O 3.370547 15.420721 3.067192 - O 19.618824 8.184412 14.661511 - O 12.307864 1.134825 5.167365 - O 17.083367 2.459190 5.632717 - O 8.896659 19.204160 18.378493 - O 19.462806 11.137648 4.227427 - O 1.457609 16.646983 1.477792 - O 2.420730 6.723209 1.632912 - O 14.560826 8.872332 18.218130 - O 3.046590 6.004820 10.980112 - O 9.594007 19.448317 8.287317 - O 13.173240 15.317718 7.281434 - O 3.488856 8.179898 17.110185 - O 1.040129 9.817383 10.008368 - O 0.943718 9.707184 6.781986 - O 11.032050 2.000666 15.844150 - O 5.656768 13.242876 18.712687 - O 0.637474 19.020837 0.088186 - O 9.148952 13.441701 3.263851 - O 16.696681 11.452541 11.282231 - O 2.628520 9.035026 3.305285 - O 9.543059 16.797766 15.229336 - O 0.059269 19.546763 13.682913 - O 1.142595 13.907331 7.203400 - O 0.467144 17.736738 6.004239 - O 9.641231 12.913444 7.100547 - O 5.921025 16.968038 4.226361 - O 19.518432 13.775518 15.190241 - O 0.435499 5.674784 8.835179 - O 13.879828 4.186841 7.428027 - O 14.777992 2.917178 10.907989 - O 2.651762 0.546151 9.619748 - O 11.588659 8.797626 13.085810 - O 2.638748 4.835330 15.769410 - O 6.761530 3.352528 7.989393 - O 10.569296 4.944614 4.163468 - O 13.863926 10.440623 0.519331 - O 17.651450 7.327279 1.419928 - O 2.767195 7.685778 14.375389 - O 18.011627 15.048689 2.803782 - O 9.286813 14.992727 17.210833 - O 9.550697 18.247893 10.987869 - O 13.565956 5.143449 13.159039 - O 15.960864 5.204971 6.212385 - O 11.361966 13.611671 14.495283 - O 17.333661 10.233133 13.932714 - O 1.347424 16.115133 10.124417 - O 9.114706 2.698667 17.685024 - O 15.218514 0.243686 0.700400 - O 0.957430 3.841867 13.663870 - O 1.942712 16.743903 13.084542 - O 12.307446 7.111968 17.116304 - O 18.303167 7.308934 6.133954 - O 16.838522 4.722742 2.011677 - O 11.986389 13.259259 5.710874 - O 16.000363 10.894502 2.987113 - O 4.618345 5.062032 6.309555 - O 18.004622 10.734361 18.463699 - O 4.289527 1.783297 16.816835 - O 18.538981 10.950388 8.195295 - O 11.169741 3.963938 6.837940 - O 0.968217 13.401875 10.431032 - O 17.173080 7.833338 11.639421 - O 11.153086 4.846876 11.794145 - O 14.997510 17.522947 5.018516 - O 1.758919 12.477781 19.569133 - O 6.134146 1.900127 3.380090 - O 12.311700 0.156217 11.867419 - O 10.517555 0.683247 0.946322 - O 10.004873 16.218529 12.689785 - O 12.372221 17.246930 17.905974 - O 11.097809 10.103179 17.408351 - H 3.590501 3.110809 11.547152 - H 3.292866 4.564209 11.848706 - H 16.659443 2.573343 2.439134 - H 15.264166 2.287384 2.952285 - H 14.483885 10.845871 7.865889 - H 13.510292 11.403459 6.849470 - H 3.431060 0.330176 -0.296917 - H 2.297510 -0.300022 0.483987 - H 7.707871 3.873761 1.536040 - H 8.631410 2.730818 1.171822 - H 15.328490 13.624992 4.741227 - H 15.029234 12.457731 5.657657 - H 6.051170 6.981373 3.425775 - H 5.741181 7.566876 4.787020 - H 8.139770 10.575903 15.991546 - H 8.474890 12.035664 16.212200 - H 15.673644 7.045118 14.466828 - H 16.925338 7.171260 15.308995 - H 10.641786 0.518057 13.539139 - H 9.757507 1.486442 14.295562 - H 10.665517 14.203984 17.247042 - H 11.839689 13.572600 17.964377 - H 1.736528 13.781964 14.701521 - H 2.750180 14.820031 15.133748 - H 6.591749 19.878823 2.286548 - H 7.798649 19.072620 2.717041 - H 17.049518 7.532592 19.350048 - H 17.694733 7.353603 17.992272 - H -0.024947 18.636272 10.203008 - H -0.447685 19.970965 10.779013 - H 2.739604 15.237606 17.470689 - H 4.078601 15.665805 16.908883 - H 5.059565 13.218212 13.329589 - H 3.585865 13.529839 13.481223 - H 13.180017 2.091757 3.832774 - H 12.718411 2.355291 2.415254 - H 12.076388 7.287878 0.668854 - H 11.428083 8.628678 0.397101 - H 16.048272 4.323268 17.355852 - H 15.752681 5.420277 16.355307 - H 18.981703 2.786303 13.379957 - H 18.800641 1.288293 13.502748 - H 4.557232 6.845900 17.468766 - H 5.698489 5.980658 16.978067 - H 6.816745 0.503002 11.268242 - H 7.176781 0.762547 9.820864 - H 3.733035 14.877695 6.225053 - H 3.223449 15.444110 4.916851 - H 6.905419 9.128331 12.356309 - H 7.966457 10.181962 12.592855 - H 15.365945 2.079237 9.100466 - H 14.979673 2.719352 7.784053 - H 14.994855 19.068216 14.060495 - H 16.082192 19.803278 13.305990 - H 11.088931 11.901980 7.970934 - H 12.003188 11.742509 9.167010 - H 10.109520 16.572074 3.766471 - H 10.111435 16.927109 5.238151 - H 2.082552 6.616904 19.120158 - H 1.100051 7.762694 19.237433 - H 9.280104 6.996579 14.240862 - H 8.464851 8.245490 13.981098 - H 7.911851 0.433273 14.212661 - H 6.433330 0.125791 14.106230 - H 11.410089 7.639015 11.341732 - H 10.778004 7.835491 9.980204 - H 12.977768 12.718841 0.871665 - H 11.966019 11.593184 0.837688 - H 9.210267 0.521440 4.551995 - H 10.325576 1.316110 5.197349 - H 2.214575 19.589560 3.432452 - H 0.937982 20.143875 4.028222 - H 7.510841 2.223204 15.176430 - H 8.133746 3.183527 16.167220 - H 8.046408 12.251290 12.078791 - H 9.326438 11.528802 11.716260 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16.183314 5.657068 - H 17.040890 5.025531 13.051659 - H 16.727655 5.625473 11.697463 - H 18.693001 7.531647 8.329924 - H 18.381594 8.927635 8.826050 - H 12.515706 16.172398 10.620746 - H 11.239564 15.953725 9.836183 - H 6.102144 16.275360 6.040714 - H 7.216092 17.205534 6.471748 - H 4.224288 17.829496 1.160477 - H 5.317353 17.821860 2.207876 - H 15.621176 15.311729 15.758544 - H 15.341771 15.705388 14.323672 - H 14.800823 9.418493 6.202910 - H 14.958330 8.009169 6.732903 - H 18.824161 18.749318 6.537455 - H 17.559557 19.229684 5.857807 - H 17.830993 18.997322 3.693419 - H 16.910527 20.165810 3.974973 - H 7.162020 13.987581 13.056552 - H 6.350746 15.111957 13.664423 - H 7.789022 5.750307 5.333908 - H 9.277419 5.548850 5.144210 - H 4.055573 12.601405 9.924324 - H 4.034080 13.304025 11.265129 - H 11.600216 4.393542 19.118216 - H 10.710622 4.750407 20.290037 - H 11.500598 14.927483 3.170211 - H 12.103145 13.757037 2.422621 - H 20.017889 1.717183 15.059610 - H 20.245118 2.237889 16.462866 - 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9.649095 14.493174 - H 5.593280 10.436195 15.226598 - H 17.796379 15.327969 0.933698 - H 17.478931 16.429917 -0.054651 - H 9.003586 9.692889 6.703495 - H 8.965598 11.189383 6.929239 - H 3.928835 15.174047 9.921500 - H 5.041938 15.891496 9.187903 - H 16.787566 17.514811 7.447751 - H 16.181315 16.163855 7.762824 - H 12.557875 8.651969 4.316680 - H 12.741296 7.873914 5.602324 - H 0.243548 15.325995 17.942437 - H -0.460785 14.626307 19.085348 - H 5.235045 17.826862 17.814402 - H 5.351784 16.533848 18.593108 - H 5.201421 6.622546 -0.180482 - H 4.203052 6.618488 0.957559 - H 19.503791 16.851401 9.669455 - H 19.252057 17.370809 8.269905 - H 4.486409 20.146500 12.886462 - H 4.921283 18.834817 12.268184 - H 12.978096 13.608041 13.503775 - H 14.217388 13.016208 14.140786 - H 13.898514 9.083490 12.412011 - H 14.557138 9.478285 11.107310 - H 5.607754 20.160025 17.312178 - H 6.733894 19.782985 16.373272 - H 15.095872 17.452036 16.141746 - H 14.162881 18.537701 15.649045 - H 16.502774 12.870886 0.151345 - H 16.932449 11.430488 -0.029010 - H 12.769744 19.024665 2.524241 - H 13.006273 18.142589 1.316809 - H 9.977931 7.096585 19.444062 - H 8.827991 7.307862 18.482347 - H 9.459784 7.487707 6.377429 - H 10.696407 8.285852 6.022996 - H 7.426627 4.262461 12.418574 - H 6.131809 4.962588 12.064787 - H 16.646166 19.141622 10.140133 - H 17.098828 17.891773 9.415655 - H 5.805547 11.116301 1.415504 - H 6.727190 10.839705 0.246760 - H 13.420014 18.234195 4.542091 - H 12.053714 17.676617 4.204121 - H 10.568527 5.171088 15.494309 - H 9.933570 4.789255 16.814510 - H 6.060699 14.787651 1.612284 - H 5.431371 15.992838 0.946428 - H 10.358407 17.216829 7.920100 - H 10.032698 17.495466 9.372054 - H 3.152357 16.998191 7.215515 - H 2.485656 16.910529 8.571878 - H 2.842079 4.862317 7.600706 - H 1.520828 4.538108 8.264845 - H 2.058902 2.363046 7.558317 - H 2.219872 0.866866 7.392705 - H 14.886556 18.409132 11.935561 - H 14.704639 18.185665 10.449337 - H 8.980067 15.378513 8.857365 - H 7.884401 15.238690 7.822057 - H 7.965800 10.586316 8.560356 - H 7.638601 10.810850 10.021321 - H 4.784508 4.268901 18.324988 - H 5.125075 3.351598 19.480180 - H 15.752963 10.711686 9.906011 - H 15.257750 9.440036 9.250598 - H 14.904646 12.872823 16.586461 - H 16.405205 13.010597 16.732189 - H 17.831080 1.400608 9.559488 - H 17.608329 1.615017 11.041482 - H 15.281753 14.864441 9.758339 - H 15.042613 16.358861 9.795972 - H 1.987186 4.266088 3.426075 - H 0.965695 5.308434 3.828527 - H 13.204384 7.526274 15.213199 - H 12.845807 7.983589 13.815279 - H 7.902095 9.798851 2.930141 - H 8.680452 10.421410 4.069649 - H 16.297761 7.889892 8.641630 - H 14.969591 7.172348 8.755607 - H 4.539232 6.004164 7.915027 - H 4.775052 7.270336 8.710699 - H 4.702119 9.522705 9.784768 - H 6.151095 9.464119 9.350106 - H 18.006291 3.540539 18.212183 - H 19.455586 3.968164 18.304785 - H 1.276238 10.433533 19.403293 - H 0.327737 9.729285 20.350012 - H 7.878586 15.902477 19.655910 - H 8.821076 16.114233 18.490249 - H 11.138482 10.961646 3.701663 - H 11.097112 11.323931 5.170994 - H 11.307979 12.044798 13.299144 - H 11.530954 12.065672 11.801899 - H 6.040020 6.145476 14.604071 - H 6.982244 5.149875 15.246633 - H 5.295780 13.032415 5.983306 - H 5.156506 13.113605 7.488599 - H 7.223153 13.641727 8.823194 - H 6.674767 12.244916 9.023411 - H 15.238989 10.436722 14.132952 - H 13.920970 10.665508 14.841737 - H 11.838548 18.688364 7.986546 - H 13.193508 18.356419 7.398505 - H 14.950711 14.074151 18.510160 - H 15.934343 15.017738 19.168952 - H 19.482228 15.454847 12.575730 - H 19.632703 14.010956 12.146273 - H 14.089531 10.160898 17.140203 - H 12.837882 11.011261 17.093797 - H 17.310600 4.689633 7.127005 - H 18.219091 3.578307 7.608142 - H 18.516086 4.653444 11.387052 - H 19.843771 4.241092 11.986311 - H 5.654613 -0.032527 7.508811 - H 4.680409 0.227831 8.637986 - H 6.163278 13.572600 3.544951 - H 7.458408 14.320882 3.311269 - H 12.004478 13.960938 10.629741 - H 13.177439 13.003831 10.628324 - H 3.386223 10.523982 13.418526 - H 4.221856 10.182835 12.203112 - H 8.193040 6.357236 2.000255 - H 8.526045 5.425342 0.854578 - H 15.610351 4.893365 3.109552 - H 14.301926 4.168190 3.342022 - H 5.760659 18.733286 4.973464 - H 6.134578 20.193892 5.110246 - H 11.684640 1.887058 8.929499 - H 11.205196 2.536840 7.648947 - H 16.344264 19.572503 18.956869 - H 15.876339 19.202006 17.565584 - H 3.219190 11.221186 18.990145 - H 4.398904 10.342006 19.346810 - H 5.683298 16.049788 11.129737 - H 6.245333 16.631377 12.409490 - H 8.298615 8.121423 1.304144 - H 6.799371 7.913080 1.276630 - H 7.165308 2.866426 6.299447 - H 8.237668 2.532479 5.284351 - H 15.484890 12.880192 11.100496 - H 14.729348 13.832926 12.002356 - H 19.319975 2.585966 2.830966 - H 19.624914 3.790032 1.965441 - H 8.194794 18.752588 5.761576 - H 9.235452 18.543904 6.841103 - H 16.506912 9.218855 3.382214 - H 15.973806 8.520804 4.615266 - H 12.781312 10.383159 2.352794 - H 14.006871 10.691480 3.186363 - H 8.613120 5.569775 7.418558 - H 8.191986 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7.445471 2.260321 - H 2.070305 5.973095 2.113291 - H 15.509428 8.772084 18.297736 - H 14.251371 8.011575 17.936053 - H 2.164986 6.318148 11.182179 - H 3.218966 6.327193 10.095468 - H 9.055148 19.771841 9.009256 - H 9.994340 20.234355 7.915686 - H 12.887272 16.221041 7.145561 - H 13.828504 15.375449 7.976796 - H 2.782034 7.729455 17.572501 - H 3.478506 9.069249 17.463992 - H 0.813913 9.013662 9.540298 - H 0.907873 9.602664 10.931751 - H 1.611663 10.370613 6.955031 - H 1.426892 8.881297 6.755797 - H 11.569319 2.792807 15.834785 - H 10.368580 2.168582 16.513362 - H 5.660933 13.928780 19.380332 - H 5.737997 12.426877 19.206427 - H 0.134365 19.072616 -0.724483 - H -0.018751 19.090477 0.781549 - H 9.201732 12.872141 2.496357 - H 9.456298 12.897033 3.988494 - H 16.788628 11.234043 12.209613 - H 17.574313 11.332952 10.919337 - H 2.746213 8.702709 4.195199 - H 2.996867 9.918216 3.328245 - H 10.211565 17.359740 15.621149 - H 9.823198 16.689417 14.320482 - H -0.294761 18.824715 14.202086 - H 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7.977711 5.490581 + H 17.587746 6.674374 6.092268 + H 17.116471 5.541781 1.601614 + H 17.641490 4.207059 2.086141 + H 12.153990 13.553634 4.815617 + H 12.628689 13.729582 6.242361 + H 16.330014 11.257761 2.165161 + H 16.012891 11.631772 3.597447 + H 5.154880 5.535489 5.673787 + H 4.083021 4.471601 5.779412 + H 18.907168 10.704097 18.781072 + H 17.714610 9.822259 18.477658 + H 4.292349 2.437911 17.515194 + H 4.417532 2.288417 16.013903 + H 18.092840 11.250951 7.403555 + H 19.457826 10.873239 7.938383 + H 11.016838 3.957561 5.893053 + H 10.498074 4.550537 7.185786 + H 0.569907 12.683934 9.938953 + H 1.892871 13.377656 10.184739 + H 16.319546 8.197457 11.874214 + H 17.326178 8.138060 10.745029 + H 11.219209 5.423499 11.032984 + H 11.008719 3.976127 11.423757 + H 15.358390 17.250274 5.862108 + H 15.560717 18.244485 4.738496 + H 1.379228 13.224549 19.106095 + H 1.673674 12.701482 20.495914 + H 6.597693 2.328303 2.660352 + H 6.543056 2.250890 4.171285 + H 12.891746 -0.427390 11.378358 + H 12.707398 0.214358 12.737060 + H 10.121466 0.512996 0.091711 + H 11.417784 0.369505 0.860387 + H 9.739829 16.900826 12.072975 + H 10.868091 15.940402 12.383629 + H 12.075983 16.443348 17.478504 + H 13.273916 17.360268 17.605422 + H 11.155873 9.209976 17.069162 + H 10.357259 10.489696 16.940996 &END COORD &KIND H BASIS_SET ${BASIS_SET} @@ -823,16 +822,18 @@ &END KIND &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL LOW PROJECT ${PROJECT} RUN_TYPE MD - PRINT_LEVEL LOW &END GLOBAL + &MOTION &MD ENSEMBLE NVE STEPS 10 - TIMESTEP 0.5 TEMPERATURE 350.0 + TIMESTEP 0.5 &END MD &END MOTION diff --git a/benchmarks/QS_ot_ls/H2O-4096.inp b/benchmarks/QS_ot_ls/H2O-4096.inp index 02f43410f0..254b0b0944 100644 --- a/benchmarks/QS_ot_ls/H2O-4096.inp +++ b/benchmarks/QS_ot_ls/H2O-4096.inp @@ -4,7 +4,6 @@ @SET POTENTIAL_FILE_NAME POTENTIAL @SET EPS_SCF 1e-6 @SET EPS_DEFAULT 1e-12 - &FORCE_EVAL METHOD QS &DFT @@ -18,16 +17,16 @@ &END QS &SCF EPS_SCF ${EPS_SCF} - SCF_GUESS ATOMIC MAX_SCF 4 + SCF_GUESS ATOMIC &OT MINIMIZER CG PRECONDITIONER FULL_KINETIC &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL BLYP @@ -38,12296 +37,12296 @@ &CELL ABC 49.7260 49.7260 49.7260 &END CELL - # 4096 H2O (TIP5P,1bar,300K) a = 49.7260 + # 4096 H2O (TIP5P,1bar,300K) a = 49.7260 &COORD - O 10.798383 25.140256 11.619484 - O 12.933966 10.461451 6.338704 - O 18.041399 9.702271 20.269860 - O 7.424886 19.194904 8.090627 - O 3.181006 15.214793 23.325063 - O 11.623641 10.041440 9.793124 - O 14.736749 11.004319 7.976855 - O 8.688358 2.262980 20.737112 - O 17.573626 9.737679 47.007232 - O 29.228270 4.465495 19.430589 - O 8.564275 13.502174 6.586407 - O 17.855218 9.813030 11.924078 - O 5.299222 11.905609 7.235667 - O 15.261979 18.207535 18.885535 - O 23.157480 30.638407 17.144348 - O 3.275508 20.684624 8.314593 - O 14.947439 22.923722 2.422228 - O 19.179880 16.421370 23.281515 - O 15.350734 4.210249 24.672606 - O 6.327247 4.216180 11.512390 - O 12.342411 25.933405 17.405520 - O 11.012573 21.702482 4.239466 - O 4.735867 20.702153 17.180881 - O 5.440210 20.038130 9.795564 - O 9.185513 9.843009 8.320607 - O 14.149138 3.998536 8.107209 - O 6.083248 26.561739 26.725068 - O 11.699703 13.539167 16.457709 - O 11.984384 16.882248 18.224260 - O 21.809521 6.139197 19.806574 - O 6.966100 17.479676 1.338954 - O 7.208760 20.719069 11.815219 - O 3.290189 49.479718 32.308133 - O 18.114715 11.681446 49.409628 - O 6.980650 1.511414 9.407118 - O 23.786835 12.447418 47.205087 - O 17.983255 7.417857 3.754171 - O 18.936105 23.802925 46.561550 - O 16.476266 0.952183 13.718199 - O 5.750564 49.679034 19.512268 - O 13.109980 22.132296 10.707380 - O 5.927815 18.765882 3.664045 - O 48.781060 10.992995 12.285466 - O 6.093417 2.648700 22.496419 - O 17.595189 21.529267 16.151424 - O 9.221729 7.004041 1.671472 - O 1.452329 49.631244 2.667769 - O 21.304219 49.620821 8.795924 - O 16.386232 13.761334 25.999554 - O 18.858782 14.222587 18.325768 - O 19.192566 23.843872 49.514093 - O 13.923321 17.747470 16.643653 - O 10.813747 6.094843 24.117861 - O 16.741210 18.664187 13.710156 - O 1.325797 29.624903 13.295361 - O 3.729228 23.786374 14.130192 - O 9.850449 9.044914 17.220672 - O 4.011584 1.203328 0.241895 - O 13.064388 4.876084 2.449749 - O 3.478087 46.703502 22.492881 - O 13.051776 21.463869 17.542807 - O 20.017260 5.993509 17.765047 - O 9.087859 0.204402 24.553774 - O 3.837578 8.999866 4.158895 - O 6.952251 0.077056 21.730663 - O 6.876180 8.145387 8.045802 - O 26.556906 49.658938 8.521729 - O 22.356902 20.182925 3.339947 - O 17.900144 9.390603 1.328046 - O 17.557402 14.639208 12.096852 - O 20.811717 13.491109 13.536520 - O 5.827242 26.810625 6.558210 - O 1.234842 11.524726 21.858725 - O 10.666433 2.273429 7.479985 - O 10.842617 0.341725 11.445477 - O 24.798411 6.676330 18.616386 - O 46.392475 7.124623 13.317923 - O 16.174683 29.673940 21.137447 - O 11.365119 20.336738 6.666339 - O 13.511488 14.519659 12.595140 - O 9.388963 4.394393 13.398008 - O 14.320796 9.304282 17.997205 - O 4.223005 17.762718 23.018111 - O 21.673155 20.709191 20.211262 - O 7.569852 19.514374 44.523873 - O 11.793044 4.212687 15.118437 - O 24.360991 25.270038 22.190868 - O 18.919303 0.186917 11.082166 - O 22.893827 7.146711 22.854998 - O 18.134058 9.463088 9.336608 - O 4.743381 9.256088 6.825528 - O 18.027007 25.306792 2.530231 - O 17.766299 14.475380 3.153625 - O 14.499886 4.164629 13.505220 - O 14.294250 1.490842 19.610049 - O 19.301478 1.839433 21.093260 - O 15.492256 1.647453 9.473062 - O 47.885619 12.113293 8.210202 - O 7.467949 16.230076 14.021930 - O 1.818171 12.664590 17.797767 - O 11.497656 0.381537 23.478697 - O 5.048814 21.099491 19.926551 - O 2.903308 8.032761 28.965847 - O 16.318831 0.339363 24.225684 - O 13.345632 17.323219 22.237106 - O 2.981562 26.051132 7.359103 - O 21.450983 15.177137 11.399003 - O 15.715963 15.810083 15.633037 - O 5.108432 2.446918 18.650931 - O 21.632779 25.746020 13.779871 - O 22.011476 5.788507 1.605488 - O 4.971050 11.615128 10.004387 - O 22.783223 11.551895 17.148038 - O 8.587235 7.437761 19.844045 - O 3.692104 11.544862 12.518963 - O 11.255595 14.786646 49.299094 - O 0.836731 11.174762 8.185909 - O 16.932098 30.430781 9.537393 - O 6.887303 16.361802 16.870095 - O 23.044990 1.214660 17.048987 - O 47.334551 9.535776 14.148473 - O 19.575743 0.557450 6.728535 - O 3.877625 7.082941 13.447383 - O 15.146150 13.501640 6.470940 - O 24.780993 10.704361 11.471862 - O 15.152512 6.601100 3.833185 - O 5.993769 9.224090 15.915888 - O 20.097215 23.659609 3.621028 - O 16.838533 16.476234 21.087497 - O 3.957345 0.763017 25.564894 - O 16.798701 22.643739 5.238098 - O 7.422406 9.236508 23.412951 - O 6.553673 21.577099 5.040151 - O 21.951865 26.939380 1.743169 - O 46.392537 14.671898 7.412427 - O 5.246576 9.359543 1.673068 - O 22.197456 17.400568 21.966926 - O 8.489525 1.377653 3.754076 - O 48.271396 5.690967 16.128414 - O 23.943125 27.064825 14.697145 - O 18.414667 17.329866 11.448768 - O 12.695254 6.765494 15.602523 - O 3.850086 24.609763 9.711174 - O 1.044190 14.482167 21.692957 - O 17.588345 2.032271 30.989344 - O 27.011317 21.423850 23.334390 - O 48.417830 34.332177 3.581111 - O 2.870744 18.328678 49.718430 - O 1.963115 10.857008 15.724844 - O 11.077526 8.201472 11.743585 - O 19.480670 20.629758 6.556079 - O 2.393533 14.796495 19.402109 - O 18.089957 12.291270 27.200509 - O 0.364870 28.203242 20.286036 - O 12.741761 19.368524 19.189723 - O 10.573163 21.368751 9.591819 - O 13.830414 24.733943 4.195255 - O 5.556523 10.182816 25.218845 - O 12.648941 2.888834 12.202204 - O 48.492101 14.846649 13.795599 - O 6.974447 23.878756 6.705811 - O 14.357766 28.564810 2.795744 - O 9.458190 8.021278 22.357403 - O 48.082825 11.266166 1.313528 - O 24.944600 13.990435 19.964378 - O 5.578332 47.456800 9.295098 - O 23.129583 21.816372 11.974688 - O 10.472863 12.131330 13.958031 - O 19.246418 0.289619 2.870087 - O 7.788896 23.558651 17.255150 - O 7.069225 46.482034 16.270355 - O 17.605536 11.373529 16.297744 - O 19.266751 17.072094 8.914629 - O 0.467937 21.262629 15.588742 - O 0.992357 17.272709 18.428808 - O 16.466201 13.042673 18.285185 - O 3.384101 29.624038 16.795157 - O 9.326564 17.579613 17.975726 - O 20.812575 10.872593 1.420655 - O 10.860080 6.185736 19.673293 - O 18.956215 21.659963 10.427304 - O 16.860620 8.127272 24.020920 - O 2.592320 21.303862 13.877330 - O 9.381472 17.714040 4.671740 - O 12.133410 16.591263 8.526124 - O 10.588262 14.383396 18.994538 - O 11.719465 0.306340 16.652370 - O 22.548519 25.949108 17.186239 - O 14.890576 8.100870 5.894768 - O 15.772340 22.818672 10.625545 - O 21.416768 5.057054 15.736932 - O 13.376174 10.717854 15.680640 - O 14.609235 25.822670 11.383787 - O 18.809270 4.275762 3.129905 - O 7.673784 19.902511 19.675961 - O 15.649811 15.654326 18.402466 - O 5.975878 3.267628 5.659886 - O 7.744176 45.399713 12.505083 - O 5.497817 18.769827 49.100143 - O 12.806851 14.943519 6.076551 - O 16.466957 6.413984 49.368040 - O 14.636293 13.399764 21.022889 - O 7.468738 15.754176 4.971461 - O 6.711143 9.630120 45.881232 - O 47.324300 20.057772 17.597784 - O 12.899531 21.366757 26.276872 - O 20.933258 16.957519 15.586321 - O 25.821620 4.451503 19.415058 - O 11.389727 9.350462 3.928004 - O 3.972755 6.989990 10.614247 - O 7.147225 3.264008 14.556430 - O 4.101364 4.187159 20.464543 - O 8.351577 13.600453 20.504831 - O 11.255537 16.181439 2.034781 - O 3.338616 23.128842 16.829761 - O 19.347883 19.282539 3.981207 - O 15.741245 11.898700 13.399037 - O 18.242044 16.977417 15.836149 - O 17.771719 13.651543 7.053343 - O 9.825340 18.422615 15.336275 - O 20.698795 18.413431 19.325022 - O 11.213705 6.035259 9.683254 - O 7.079712 12.671525 47.204851 - O 6.487604 24.693995 10.093225 - O 14.747221 0.560991 15.712943 - O 2.314104 9.857399 9.997526 - O 8.546178 26.966840 12.499545 - O 13.699470 19.731455 14.519593 - O 1.212524 12.257130 13.505557 - O 5.738140 28.323403 16.944167 - O 17.564671 5.210862 23.903895 - O 13.746491 39.262222 23.155197 - O 7.202677 11.856153 11.639839 - O 6.062055 45.475130 20.763538 - O 7.757495 11.002022 6.238116 - O 20.748432 2.807717 13.089249 - O 1.665610 10.453155 5.587285 - O 13.572797 16.187227 3.361724 - O 49.669585 23.995866 8.406704 - O 10.861618 20.522495 21.074763 - O 27.967349 9.517337 1.935484 - O 22.155871 17.168694 7.476380 - O 47.163948 7.568322 22.137880 - O 12.871029 5.270379 17.917199 - O 23.244019 9.972413 5.290766 - O 5.676395 0.522132 30.972889 - O 24.661563 18.218843 7.580566 - O 11.376750 13.647942 9.002429 - O 0.444553 7.021517 7.880187 - O 16.460569 19.321896 10.904601 - O 11.358977 9.165341 14.814224 - O 7.162462 9.353762 18.566024 - O 10.710614 19.067886 0.815326 - O 3.112219 26.061102 18.414238 - O 3.237715 18.349200 2.810637 - O 24.174556 7.510874 2.804052 - O 14.350723 17.983170 8.414925 - O 14.898040 22.464011 7.551658 - O 18.478681 49.362733 0.203881 - O 8.254986 3.136625 7.701383 - O 5.254146 13.805762 22.556159 - O 13.467184 45.441023 8.504129 - O 15.699002 10.799031 2.511312 - O 16.663218 6.954437 46.758672 - O 19.559425 10.311581 18.139315 - O 7.732534 8.699743 43.725208 - O 2.849081 45.483332 9.617276 - O 18.526743 5.606754 14.217199 - O 3.522726 10.276384 45.868113 - O 14.001450 12.158357 4.126332 - O 15.453488 10.732315 19.901450 - O 9.012163 14.408326 1.607294 - O 3.968996 19.122407 14.500201 - O 16.690510 0.618228 17.962159 - O 11.402209 9.929925 21.487447 - O 25.727654 8.240510 11.268858 - O 15.281391 9.519797 10.884387 - O 16.129813 7.040169 9.913767 - O 14.422318 25.549221 6.716166 - O 46.766946 13.504625 2.095667 - O 49.012812 21.325296 21.057069 - O 9.019768 12.602651 9.676384 - O 5.050309 21.945358 2.046178 - O 47.983629 27.028203 8.102540 - O 49.235079 18.867437 14.346703 - O 6.136474 12.592020 19.226802 - O 15.303327 7.136061 14.710694 - O 18.706994 16.751845 49.030391 - O 17.749300 23.234580 13.750945 - O 7.557746 3.771263 18.723673 - O 7.695153 3.164727 27.166210 - O 24.086752 6.022043 11.581576 - O 5.860899 6.479361 16.497743 - O 17.738556 17.965533 6.891040 - O 4.308442 2.209746 9.820517 - O 3.964666 14.859499 8.243912 - O 6.641213 22.624413 13.992088 - O 27.593835 11.648364 14.813213 - O 18.568974 2.387837 18.418582 - O 1.349839 19.295099 6.663765 - O 19.787642 3.341908 7.779683 - O 25.989328 4.296649 11.070327 - O 20.468532 19.957164 30.477654 - O 9.488489 18.959509 46.506824 - O 20.531827 2.467440 16.710970 - O 13.296688 5.874836 49.392870 - O 49.521179 1.748487 27.403721 - O 17.122537 28.755986 3.813139 - O 22.412249 3.470606 8.718950 - O 21.810530 20.355544 7.780678 - O 47.564457 4.075716 19.031193 - O 9.129456 27.531745 10.002417 - O 2.504667 8.929430 20.121359 - O 11.526629 21.500540 15.211026 - O 48.902852 2.640767 24.889402 - O 17.322589 1.495717 26.310317 - O 47.045658 12.986863 17.660063 - O 19.026136 1.509241 14.811619 - O 17.023150 20.221456 8.256494 - O 13.870141 1.158142 24.879950 - O 6.312065 6.302968 20.106675 - O 19.308330 16.320738 20.422290 - O 18.725652 11.529208 22.264043 - O 6.668457 6.365330 13.279091 - O 20.005080 18.320281 13.449422 - O 5.343935 11.840748 0.660339 - O 11.830893 9.987304 48.199137 - O 20.578880 8.023956 20.966293 - O 22.510819 4.250442 4.355276 - O 3.220600 15.001573 0.329120 - O 1.410818 13.083583 4.531679 - O 10.885822 26.573648 7.476839 - O 0.151828 21.372393 2.905544 - O 11.783103 8.677371 19.161228 - O 10.844629 29.621965 11.433225 - O 21.007747 24.321460 21.404198 - O 9.628356 7.254404 48.553755 - O 0.677316 21.492665 12.104985 - O 22.831404 15.248350 1.955193 - O 12.760996 11.205735 12.940132 - O 47.907402 8.061998 18.501706 - O 24.381918 19.631888 21.540989 - O 24.456853 14.812275 9.114758 - O 8.836420 25.019833 24.606352 - O 15.523139 12.515939 0.569369 - O 9.387186 17.452866 9.390590 - O 14.975756 16.779960 12.523997 - O 17.873536 19.252334 0.700143 - O 11.961024 18.496985 12.554055 - O 23.248116 18.453523 49.270914 - O 13.453547 15.594303 20.219501 - O 14.098740 13.557354 15.069436 - O 13.504977 7.164394 11.972142 - O 19.051646 8.579233 14.221419 - O 21.053996 49.591216 19.938493 - O 15.402105 24.520385 13.686939 - O 10.059234 2.627765 22.977171 - O 1.540003 22.459643 18.674861 - O 23.817097 18.596196 25.064065 - O 11.972842 49.178210 13.703081 - O 10.581307 12.137029 49.583504 - O 6.671497 24.936687 12.730728 - O 11.300893 13.187069 3.786088 - O 4.902260 11.061781 28.702021 - O 7.602732 6.114755 5.600376 - O 47.901597 17.419129 17.557803 - O 21.594681 48.116243 15.938437 - O 2.282264 16.105027 3.744853 - O 19.012603 10.959963 5.794429 - O 48.145948 18.439721 0.596062 - O 45.441317 11.058426 8.804750 - O 11.937243 3.528679 9.579616 - O 18.730816 21.851056 20.488211 - O 7.520424 5.487337 9.264658 - O 14.776984 14.036024 28.147772 - O 11.193630 12.482087 6.456328 - O 13.210535 7.792998 24.366356 - O 17.784892 6.846978 20.954749 - O 2.732604 2.921864 22.631604 - O 3.698536 9.606693 14.273873 - O 16.912319 15.280217 9.068689 - O 21.022088 14.464636 0.035741 - O 15.367068 47.813710 6.408039 - O 13.698641 5.258662 22.607730 - O 8.921843 11.524655 22.504566 - O 2.060302 20.368473 4.307127 - O 22.334919 4.610717 21.831221 - O 1.308834 15.068963 15.055628 - O 22.181971 8.126510 25.418016 - O 23.170389 7.113478 6.232160 - O 5.130158 23.681898 19.640733 - O 0.610373 10.684243 19.330294 - O 12.389184 5.646117 5.346301 - O 28.253825 22.560543 25.341972 - O 15.661752 1.880202 45.681207 - O 15.138526 1.633997 3.011656 - O 14.173966 20.016245 6.631773 - O 1.834773 22.685696 9.698884 - O 6.509687 27.115814 9.122712 - O 12.740716 23.780705 12.796586 - O 2.216423 0.867076 14.469631 - O 13.301188 2.556671 17.303177 - O 23.935629 6.589250 15.819773 - O 19.861080 7.368499 8.191129 - O 15.230059 8.311279 1.684362 - O 21.145619 9.854636 27.593178 - O 21.485003 17.003750 4.542650 - O 19.075134 23.169623 8.008728 - O 15.764721 9.864544 14.962769 - O 45.067696 7.802621 18.481488 - O 14.614693 2.448590 5.926570 - O 22.464418 15.493838 20.118652 - O 3.527910 1.362356 3.491126 - O 2.467463 9.949369 24.737588 - O 10.357596 17.303725 22.405094 - O 10.977664 24.434496 8.975170 - O 0.983635 8.999308 12.178246 - O 17.329651 2.440139 4.737454 - O 10.003736 11.111441 2.385562 - O 7.531162 47.859719 11.227579 - O 17.953982 4.987884 9.171114 - O 10.036890 4.192855 17.273184 - O 49.211468 9.342116 16.303970 - O 19.193532 48.883289 17.979818 - O 24.937315 19.531472 16.137631 - O 12.515620 8.446217 1.647433 - O 49.515143 23.052415 0.500398 - O 17.360508 14.063005 22.443326 - O 21.940703 16.451656 47.905390 - O 6.096757 12.334883 16.496801 - O 4.671515 4.261377 14.802578 - O 10.876193 47.209281 15.105675 - O 12.958967 0.213399 9.426178 - O 2.755725 20.079721 22.033321 - O 47.083419 10.217375 21.314719 - O 20.720738 9.977592 4.242934 - O 4.030413 13.791163 5.586926 - O 14.748171 6.638319 18.966968 - O 12.215466 2.480856 0.222066 - O 18.361584 11.621510 3.180156 - O 11.690995 1.381626 20.688182 - O 44.819974 10.090861 14.432149 - O 5.847939 2.785453 25.127437 - O 8.098267 14.989967 8.922077 - O 10.199297 15.903008 14.573654 - O 12.818231 17.900414 49.388369 - O 39.252137 10.948242 17.947965 - O 14.761348 9.898342 25.547673 - O 49.585380 48.915877 49.066923 - O 21.013843 10.854817 24.021023 - O 8.828175 21.560646 15.823076 - O 20.798380 12.541167 18.906015 - O 25.045187 26.278963 18.568940 - O 0.696356 19.162955 20.746102 - O 22.179075 17.962717 11.730552 - O 0.983800 7.308435 15.125342 - O 45.564492 11.557443 11.395245 - O 11.722968 3.946466 21.269334 - O 9.804285 4.106101 1.413738 - O 7.804517 12.176497 0.001348 - O 15.346389 13.437375 10.846703 - O 3.326007 17.313020 6.849814 - O 16.843192 8.695295 17.597821 - O 4.468399 11.212281 22.917414 - O 6.301519 14.185324 12.504904 - O 12.187042 23.590269 18.990623 - O 2.151699 5.336666 17.324338 - O 8.465556 17.508823 20.502376 - O 3.634216 6.696808 19.451861 - O 6.474694 19.345968 13.904164 - O 12.767044 21.861880 1.658785 - O 21.808512 10.535720 21.012412 - O 20.621807 10.782321 12.905504 - O 8.558256 6.460147 16.483797 - O 3.556017 49.154071 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35.837134 1.980099 9.221541 - O 33.784136 0.839532 16.957957 - O 26.396690 18.881969 24.689438 - O 23.612495 11.498483 23.651181 - O 46.663971 10.305423 4.697364 - O 23.281251 12.534493 4.707856 - O 40.693009 7.395657 24.613963 - O 35.666251 6.358027 5.443552 - O 39.001541 8.592228 2.360386 - O 35.353461 9.628504 13.866128 - O 24.555864 8.123788 8.853257 - O 25.406951 5.235651 25.165733 - O 32.052199 22.874631 9.344387 - O 31.890571 15.775323 13.336695 - O 33.654704 16.089103 0.497666 - O 21.634983 13.005956 21.751040 - O 34.948385 9.278381 19.600795 - O 29.574336 47.593648 49.268473 - O 45.766810 9.306994 24.838505 - O 32.065641 23.190549 20.735805 - O 38.371405 17.161383 18.256012 - O 48.676571 21.991521 23.726732 - O 29.694632 17.220859 13.665050 - O 37.821961 9.432245 10.885171 - O 34.836267 2.122833 13.549375 - O 23.575434 2.166809 6.596219 - O 35.931569 8.150835 16.744276 - O 34.576175 3.107373 2.203639 - O 38.099120 0.308938 0.883131 - O 37.008391 12.745592 10.387079 - O 31.863640 17.861876 5.601937 - O 35.263215 7.761421 9.187788 - O 31.724886 7.231025 13.809052 - O 22.313046 21.071880 17.235529 - O 33.012875 24.269253 14.453968 - O 24.062531 2.419472 10.699455 - O 29.129715 29.360427 27.474078 - O 30.389161 20.558106 17.422009 - O 35.405567 12.141121 12.686566 - O 46.135768 20.671492 7.529389 - O 43.427544 8.646387 23.525847 - O 44.814995 11.502212 16.848684 - O 33.050040 48.190626 21.260353 - O 26.051389 3.499950 7.148246 - O 41.387237 6.411407 11.169891 - O 33.119552 16.235036 3.655020 - O 26.335631 9.423152 3.950046 - O 41.917907 16.105975 16.052782 - O 23.998163 19.137239 10.117114 - O 48.501059 27.148176 25.234973 - O 27.481675 16.223980 23.584302 - O 40.182588 16.748123 9.258764 - O 26.892109 9.399710 16.018906 - O 47.958276 17.773382 21.304827 - O 27.160507 12.279721 1.600197 - O 26.681953 19.737539 10.545319 - O 42.367231 24.902342 25.200397 - O 35.171052 4.723096 10.262028 - O 28.966346 6.163402 2.843116 - O 40.092584 14.912193 14.219304 - O 25.845604 6.983163 0.394893 - O 35.820883 20.134379 10.859118 - O 36.885248 4.165386 4.237492 - O 34.624657 20.807416 19.375571 - O 30.139602 11.563207 2.228255 - O 42.283244 15.108571 8.364057 - O 26.664204 5.619480 16.344139 - O 26.907048 19.336313 48.591033 - O 36.502072 22.687934 12.040422 - O 30.605906 10.424802 18.749499 - O 44.538856 17.848486 17.930149 - O 31.977134 20.362385 2.902442 - O 39.724833 2.816978 11.080911 - O 45.311810 49.018392 16.521217 - O 30.079289 7.328813 7.257518 - O 27.363707 23.952820 8.328496 - O 42.876398 5.921939 15.270915 - O 36.907048 1.463947 3.005825 - O 38.095706 13.472829 15.126970 - O 46.031034 13.949186 22.898770 - O 47.121440 14.662597 4.402309 - O 38.556999 18.166166 41.590314 - O 33.552646 6.316003 32.007360 - O 47.024054 4.175885 45.020558 - O 29.478085 17.271356 29.802442 - O 36.484975 20.410741 45.965911 - O 27.959917 13.494695 31.210125 - O 33.864602 18.503090 32.207131 - O 39.464411 1.799268 43.772976 - O 38.516414 7.797024 16.077431 - O 44.931229 1.674531 0.184145 - O 32.049090 9.838484 26.439122 - O 41.026299 15.327003 38.562140 - O 30.558748 10.771696 28.486058 - O 36.400294 24.609071 43.803426 - O 0.079585 19.282966 45.937581 - O 26.376595 12.107312 28.485559 - O 38.209686 25.118385 25.664211 - O 39.843960 12.876728 1.652418 - O 37.544806 45.003196 0.764023 - O 21.473653 8.414319 31.470439 - O 35.135873 16.946458 35.151235 - O 38.907105 22.301316 27.826866 - O 32.723066 22.985136 36.626248 - O 30.020823 22.613948 38.225121 - O 33.921397 9.577381 33.518741 - O 47.506479 11.139185 37.018321 - O 29.616853 19.799019 47.509439 - O 45.702726 17.614103 46.161084 - O 43.608305 27.025709 41.241093 - O 44.112799 11.219076 48.892085 - O 39.252506 23.742543 19.608421 - O 31.943299 14.372219 24.243399 - O 36.107928 3.984423 0.106431 - O 0.174750 3.911060 22.776155 - O 34.248122 3.489227 33.719293 - O 1.461287 12.257281 26.326243 - O 47.582290 11.649904 28.616219 - O 49.666125 20.435346 25.503056 - O 39.528836 7.485969 45.247698 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23.890717 - O 32.878775 20.677510 33.680523 - O 42.439479 10.864736 37.610853 - O 29.988216 21.689327 30.744757 - O 25.129922 14.858179 42.026384 - O 35.477074 1.512043 29.027116 - O 40.928894 48.239335 36.128165 - O 39.411618 3.990441 0.321795 - O 34.234885 11.295527 40.474968 - O 32.502025 29.193626 36.922369 - O 41.209107 19.964300 19.584211 - O 31.264825 19.415068 39.781705 - O 29.585701 0.543647 28.019614 - O 33.303385 13.644762 43.898991 - O 28.076548 21.474629 0.658367 - O 49.211838 16.400452 45.311619 - O 39.979061 28.923098 29.638722 - O 42.886749 45.008017 44.102061 - O 43.023709 17.786718 2.354243 - O 45.922460 4.268492 40.161166 - O 44.990072 5.412143 3.100045 - O 45.188271 10.967999 38.506086 - O 35.757529 10.029814 29.170783 - O 43.755881 23.264661 27.613194 - O 33.129318 13.270964 21.906709 - O 44.910621 7.354649 33.387405 - O 41.384523 7.559964 40.415149 - O 45.291951 6.080602 46.718441 - O 39.714397 4.621554 31.960331 - O 24.840070 12.526816 32.957742 - O 33.050351 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40.814281 21.651498 41.075306 - O 44.724396 11.656082 28.423672 - O 35.507635 20.856368 41.580835 - O 0.222753 13.366610 39.443989 - O 45.682964 5.125934 21.479673 - O 24.670471 10.143608 21.724444 - O 37.143090 20.420457 33.381332 - O 40.841124 49.137443 42.765014 - O 31.710025 10.962803 34.236142 - O 29.889540 25.279199 37.850957 - O 35.218323 19.860150 35.100866 - O 29.236647 19.325801 41.819186 - O 26.079090 27.056287 40.587311 - O 36.376436 8.894184 0.991818 - O 44.863656 47.907041 38.205067 - O 31.192337 5.632147 30.994018 - O 34.833933 0.719461 41.200360 - O 24.542627 11.471244 19.318196 - O 2.472538 47.712456 34.282025 - O 25.903704 3.376996 30.147160 - O 37.572032 18.226303 22.422128 - O 27.798818 22.829996 29.601774 - O 37.782963 29.783813 41.522175 - O 47.132749 15.091745 31.183213 - O 46.585934 26.365536 30.932533 - O 24.817845 5.586878 4.565222 - O 37.481022 8.897358 46.334346 - O 45.472998 15.225447 33.240533 - O 41.833854 0.663557 2.664873 - O 43.853155 18.464978 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29.532585 3.948114 44.736321 - O 49.496492 20.466075 28.226794 - O 43.045750 2.563104 18.432388 - O 47.994879 17.958919 28.491327 - O 25.272279 3.490846 43.045803 - O 33.621810 20.172842 37.256195 - O 29.334252 1.584539 48.964203 - O 37.656197 13.460078 30.731433 - O 31.025106 10.795720 48.271643 - O 35.212865 42.466749 49.279631 - O 26.766979 21.475585 37.701825 - O 45.931818 2.788804 37.980869 - O 42.453433 19.914181 33.290474 - O 37.947869 49.472005 39.419129 - O 32.980668 8.831798 48.373813 - O 43.552573 16.431912 39.051843 - O 45.755473 9.977203 0.972164 - O 37.660543 1.835962 41.727823 - O 36.027643 19.083568 43.442829 - O 34.958245 0.106234 22.243419 - O 33.112511 12.187422 25.707764 - O 47.745991 5.302497 47.819721 - O 44.995385 5.872610 29.902866 - O 33.982471 12.080171 30.067546 - O 23.142818 15.065614 30.121634 - O 38.956388 20.137212 35.334485 - O 24.236194 19.062556 30.456175 - O 37.740775 16.781316 43.836016 - O 35.746644 29.926418 34.180336 - O 47.176454 19.847053 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10.403450 39.943605 - O 43.702173 5.975922 43.968311 - O 24.014002 16.384438 26.909714 - O 41.105106 12.259660 28.068699 - O 17.378622 9.660024 26.951070 - O 30.184143 13.432680 29.252113 - O 30.914579 6.832244 25.033566 - O 38.973812 17.843823 3.779848 - O 35.165826 4.402975 30.891483 - O 35.530367 18.132800 2.447039 - O 30.294450 9.822619 24.132425 - O 37.563894 1.878576 48.237512 - O 43.857642 7.768985 41.588384 - O 29.005531 15.867709 46.703436 - O 29.172035 5.410261 36.821222 - O 35.673912 15.457443 25.818917 - O 48.920786 6.078102 29.579274 - O 44.213878 48.584641 30.812201 - O 36.302090 6.135163 46.067055 - O 33.148143 21.383415 49.117360 - O 29.617613 16.124920 22.061010 - O 47.519017 6.514196 1.888042 - O 32.614070 13.603526 0.371807 - O 43.538079 6.220549 48.916340 - O 47.271124 9.295066 34.892338 - O 24.875327 24.734656 46.233093 - O 29.869964 7.383470 41.986364 - O 34.144940 3.513306 36.627064 - O 48.550533 26.119902 49.192376 - O 44.235023 0.580309 22.565631 - O 47.684715 3.231614 30.903173 - O 47.518381 23.375472 32.353900 - O 27.708396 23.093536 35.705924 - O 25.638899 23.461845 31.084048 - O 41.618998 22.924701 23.639989 - O 24.938486 47.882295 34.217395 - O 43.080551 5.794898 31.953559 - O 5.772707 0.615593 47.981564 - O 45.527237 15.776217 36.888950 - O 39.080383 4.054480 26.721169 - O 40.933381 9.681549 46.580486 - O 40.899041 16.457563 28.491169 - O 7.406360 21.091045 37.928852 - O 39.591651 12.650470 37.633784 - O 23.768517 13.750656 44.095965 - O 37.195270 5.852450 32.060595 - O 46.062487 14.736316 39.265787 - O 28.351210 46.081429 22.832079 - O 19.881865 15.487580 37.809153 - O 33.992706 15.599492 45.423982 - O 41.442053 22.266136 32.281647 - O 32.684908 6.572552 34.741667 - O 43.170047 9.619086 33.703121 - O 44.260172 8.779022 29.393774 - O 40.456898 49.086894 38.716787 - O 40.688907 12.981988 34.873102 - O 44.983037 6.189720 38.192527 - O 33.019406 5.615108 38.835172 - O 41.670560 43.446046 45.909554 - O 45.276887 28.273153 35.589851 - O 40.115628 15.463703 24.991733 - O 32.012873 21.493223 28.970622 - O 44.115391 15.582448 45.010845 - O 45.578201 16.628587 27.212776 - O 27.727603 16.904228 38.812998 - O 28.356605 1.893532 38.527270 - O 42.193618 5.532980 38.604529 - O 37.588840 6.872705 40.812979 - O 31.087836 22.940820 41.473924 - O 24.310029 14.969737 46.461558 - O 46.421824 10.969043 32.946152 - O 25.562095 8.838640 31.959923 - O 44.295989 11.729016 44.580883 - O 37.177712 0.883160 34.984640 - O 47.427139 6.787845 25.646074 - O 38.115732 46.574129 45.921934 - O 24.788397 6.161357 39.189078 - O 33.101446 48.549245 47.390705 - O 31.121024 13.513978 34.775248 - O 31.686650 16.807511 40.258144 - O 31.005502 14.407123 32.286946 - O 26.255886 12.250740 44.211616 - O 37.375414 13.236503 0.885578 - O 25.949317 46.256406 19.550656 - O 44.805687 13.489606 47.208871 - O 31.969437 22.904209 43.796013 - O 41.984771 11.703934 40.119599 - O 44.262130 13.088880 2.635750 - O 30.190144 22.219699 35.044455 - O 49.094133 10.552512 42.615619 - O 31.176214 49.234500 33.725727 - O 22.106595 5.404772 36.940053 - O 34.537016 3.211882 42.258151 - O 38.216083 5.965381 24.882173 - O 28.724132 9.654333 29.768020 - O 41.814667 13.232151 45.502485 - O 28.613017 19.225474 31.333555 - O 38.003386 10.236957 38.501023 - O 37.053970 9.324893 42.066586 - O 28.373291 21.593227 40.280921 - O 37.397821 22.528419 42.271757 - O 24.700442 8.896386 38.820737 - O 38.538046 22.235662 44.878200 - O 28.720294 11.000215 42.466104 - O 36.129304 17.018763 39.568145 - O 36.760571 16.949257 30.076943 - O 45.585523 13.536493 43.252501 - O 42.861866 10.642453 42.357986 - O 41.865911 0.824347 35.162512 - O 26.876077 4.740907 34.118545 - O 43.797000 14.321598 31.298102 - O 38.131296 18.939945 31.142542 - O 33.858130 6.475668 28.366050 - O 33.703966 10.441740 45.049714 - O 33.596136 26.310620 32.800023 - O 42.972213 23.049108 0.270855 - O 23.975180 17.809746 42.381797 - O 37.761696 14.376856 38.610452 - O 25.933951 6.360135 43.960811 - O 46.325968 21.110607 37.865822 - O 27.983234 2.580844 28.163379 - O 24.252612 21.027239 36.782957 - O 32.371010 19.627555 46.104824 - O 38.473617 3.542783 38.317725 - O 30.966638 4.057883 35.186511 - O 37.871747 14.019542 34.110923 - O 24.123461 2.634667 33.727738 - O 35.420707 25.422900 31.037742 - O 34.114113 8.336089 30.438972 - O 34.146645 17.242370 41.372031 - O 29.443511 7.931260 21.107405 - O 45.176833 17.891160 33.063364 - O 33.887489 5.368300 45.028504 - O 28.390314 19.417630 26.222578 - O 31.373199 18.621992 36.892526 - O 37.479123 13.194114 45.547144 - O 44.126731 19.849968 42.827394 - O 42.586826 24.925590 29.488054 - O 41.091133 3.598569 37.113010 - O 2.697713 48.564419 0.397701 - O 30.665986 7.792597 36.687574 - O 31.413179 22.849189 32.664325 - O 44.612150 8.591786 44.973654 - O 43.243623 48.170792 41.572884 - O 45.925797 1.334685 41.812396 - O 35.502691 14.068902 47.207112 - O 45.064078 16.231218 29.755060 - O 39.214698 3.811905 20.464733 - O 43.575857 33.734628 9.999149 - O 45.758534 34.587677 17.886826 - O 37.057098 46.606882 17.646421 - O 32.452606 39.493572 20.083621 - O 27.310742 33.306510 6.631586 - O 42.624371 39.650172 12.039989 - O 29.875101 30.844684 17.000299 - O 39.623905 28.197058 3.801590 - O 43.263682 21.244545 29.891124 - O 38.648990 38.697470 4.512469 - O 45.908706 33.538186 11.394956 - O 35.404574 34.043056 4.686335 - O 31.101445 0.475113 21.170896 - O 48.709125 49.303210 12.311830 - O 31.561881 48.856544 7.864575 - O 42.235816 1.647135 6.166285 - O 40.823886 43.460329 21.485978 - O 39.541629 32.414037 18.949352 - O 26.591734 24.394182 0.069064 - O 39.103287 40.402327 11.963280 - O 40.985147 47.735125 13.497504 - O 29.989092 46.531799 17.594292 - O 33.886791 38.199942 12.324184 - O 35.785630 37.272477 8.279415 - O 4.324262 35.303355 14.634635 - O 35.220412 44.231247 22.165558 - O 41.967768 45.789098 28.528208 - O 1.945907 44.182559 19.843390 - O 45.100126 31.870436 21.353173 - O 29.806242 40.042647 48.114189 - O 36.830531 43.394713 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31.818861 - O 37.302336 38.537282 0.277463 - O 31.019766 40.844585 41.862594 - O 39.387056 41.739503 42.299268 - O 40.798342 47.825509 32.679370 - O 2.135287 31.244766 2.423649 - O 46.959097 41.416016 40.716743 - O 36.536248 25.851025 39.081146 - O 24.472813 34.282912 34.839665 - O 0.663763 35.768612 37.733867 - O 43.943134 39.705122 28.578497 - O 33.309103 36.734532 34.351573 - O 39.151848 32.344422 47.592917 - O 27.646936 41.039140 33.307481 - O 44.354777 39.455321 48.507447 - O 30.467581 46.290620 45.061660 - O 40.614643 34.327420 39.464433 - O 29.850436 37.419780 45.341003 - O 48.611540 46.632403 39.523976 - O 31.093655 28.120890 26.086052 - O 25.270009 42.834876 34.769156 - O 29.789198 45.109035 42.772399 - O 29.596111 30.481854 33.159499 - O 26.271459 33.807003 30.430576 - O 1.881206 40.047118 38.889368 - O 23.251403 26.448086 32.541782 - O 32.058488 49.008493 38.859208 - O 40.000709 33.006574 27.262132 - O 38.100250 34.269867 43.423034 - O 33.953720 40.430634 24.560483 - O 3.279419 36.712693 37.483698 - O 32.004455 31.980191 40.338247 - O 22.416552 45.203974 24.475131 - O 36.294376 46.903599 34.379743 - O 36.652088 32.099763 46.782622 - O 47.479697 43.899171 43.012961 - O 40.389122 41.563802 33.935580 - O 47.914824 23.330722 38.969460 - O 1.610522 25.694297 3.109651 - O 35.825952 38.107984 25.112352 - O 26.792954 6.496349 31.567243 - O 44.638012 26.499522 0.983681 - O 39.387365 23.682662 33.707554 - O 44.508282 24.627956 42.308929 - O 39.253786 39.940199 44.299172 - O 2.869727 44.534307 35.497840 - H 11.479692 24.735813 12.156585 - H 10.786844 24.621021 10.815436 - H 13.638718 10.549016 6.980489 - H 12.393336 11.240682 6.468126 - H 18.171302 8.777606 20.480456 - H 18.168498 10.158064 21.101925 - H 8.017314 18.707927 8.663439 - H 6.887424 18.521766 7.673193 - H 3.845881 14.604086 23.006929 - H 3.605530 16.071943 23.288927 - H 11.375939 9.472796 10.522179 - H 10.951186 9.887546 9.129533 - H 14.383763 10.708028 8.815809 - H 15.489332 10.434449 7.818429 - H 9.026378 2.549502 21.585569 - H 9.456635 1.931534 20.272218 - H 18.410285 9.420111 46.667551 - H 17.059561 8.944584 47.158786 - H 29.613291 4.043418 20.198600 - H 29.832337 5.177512 19.219955 - H 9.503231 13.354578 6.473229 - H 8.326680 14.094248 5.872804 - H 18.637023 10.168407 12.346832 - H 17.725998 8.959342 12.337299 - H 5.406642 12.164375 8.150945 - H 4.718560 11.145324 7.267783 - H 15.390636 17.260925 18.945607 - H 16.145120 18.573380 18.935043 - H 23.672495 30.578106 16.339764 - H 23.805658 30.599938 17.847639 - H 3.987364 20.303650 8.828745 - H 2.932902 21.389347 8.864337 - H 14.156488 22.401755 2.287405 - H 14.650711 23.684444 2.921714 - H 19.390867 16.602845 22.365664 - H 19.911656 15.890304 23.595688 - H 15.337122 3.253183 24.681034 - H 15.194052 4.460516 25.583128 - H 5.437797 3.862559 11.504432 - H 6.892656 3.444137 11.490157 - H 12.132418 25.430205 16.618803 - H 12.267420 25.302245 18.121233 - H 10.496836 20.962697 3.918582 - H 11.458552 21.365119 5.016332 - H 4.619036 21.622924 16.946864 - H 4.008064 20.251476 16.752600 - H 5.751036 20.495324 10.576968 - H 6.221410 19.932586 9.252593 - H 9.096482 10.403900 7.550084 - H 8.410484 9.281651 8.299657 - H 13.370662 3.892614 8.654006 - H 14.178104 4.934685 7.909682 - H 5.538634 26.997697 26.069654 - H 6.207065 25.676132 26.383598 - H 12.600545 13.289879 16.251379 - H 11.166566 12.827769 16.102873 - H 11.029974 16.936063 18.174892 - H 12.157023 16.435838 19.053202 - H 21.523113 6.999529 20.113218 - H 21.153296 5.884987 19.157747 - H 6.213610 17.608020 0.761443 - H 7.716112 17.781627 0.826569 - H 8.146409 20.531778 11.859580 - H 6.795323 19.982376 12.265313 - H 4.226428 49.389752 32.130383 - H 2.862600 49.091348 31.544871 - H 17.965486 10.931209 48.834209 - H 18.592174 11.319948 50.156343 - H 7.514383 1.632385 10.192438 - H 7.551942 1.774971 8.685735 - H 23.850621 13.397740 47.109949 - H 24.689720 12.137867 47.132920 - H 17.092167 7.068826 3.773401 - H 18.392307 6.990234 3.001810 - H 19.502607 23.095017 46.254673 - H 19.221553 23.966161 47.460497 - H 15.801736 0.707921 14.351900 - H 17.192815 1.296696 14.251210 - H 5.051924 49.038577 19.646240 - H 6.308765 49.288181 18.840050 - H 13.061297 21.216763 10.982445 - H 14.047580 22.318981 10.659560 - H 6.534702 18.442225 2.998338 - H 5.060705 18.534696 3.331020 - H 48.152588 10.658248 12.925153 - H 49.325901 10.237171 12.066127 - H 6.704827 2.004244 22.139929 - H 6.569824 3.478059 22.458580 - H 18.064573 22.363231 16.131060 - H 17.055386 21.538336 15.361005 - H 9.271251 7.492832 2.492972 - H 9.400342 6.097256 1.920611 - H 1.093517 50.203742 1.989735 - H 1.630370 48.806411 2.215901 - H 20.637142 49.977949 8.209665 - H 21.493613 48.751559 8.442732 - H 15.827404 13.636704 26.766633 - H 15.854638 13.458120 25.263550 - H 18.772101 14.920316 17.676236 - H 17.998936 13.802341 18.342750 - H 19.613482 23.259003 50.144164 - H 18.336836 24.034627 49.898243 - H 13.225286 17.192956 16.992210 - H 14.257411 18.220315 17.405908 - H 11.506504 5.538243 23.762170 - H 10.428010 5.576261 24.823915 - H 17.679787 18.569233 13.872297 - H 16.687429 19.095936 12.857553 - H 0.893311 29.737627 14.141813 - H 0.684730 29.159064 12.758464 - H 4.619264 23.459333 14.261010 - H 3.840225 24.583716 13.612354 - H 9.432170 8.186722 17.289819 - H 9.137461 9.670465 17.349380 - H 3.762219 0.279496 0.217742 - H 4.854583 1.236260 -0.210322 - H 12.456999 4.478639 3.073727 - H 13.627341 5.434889 2.985522 - H 2.610451 46.299227 22.494430 - H 3.850624 46.468942 21.642923 - H 13.963480 21.593125 17.281425 - H 13.082805 20.745503 18.174646 - H 19.314102 5.373119 17.957187 - H 20.395770 5.680346 16.943530 - H 8.464179 -0.479916 24.310946 - H 8.716536 0.598398 25.343152 - H 4.423805 9.291546 3.460688 - H 3.247724 8.377948 3.732842 - H 7.821801 0.333471 21.423471 - H 6.394436 0.144437 20.955722 - H 7.226132 7.404392 7.551138 - H 6.090728 8.405677 7.564610 - H 25.740720 49.594232 8.025861 - H 27.232902 49.366232 7.910512 - H 22.699424 19.528216 3.948443 - H 21.425379 19.976116 3.264271 - H 17.209309 9.322144 0.669037 - H 17.549498 8.932396 2.091803 - H 17.820018 15.557567 12.034561 - H 16.866863 14.542063 11.441146 - H 20.723468 12.566361 13.305684 - H 19.918573 13.776793 13.728643 - H 5.285843 26.022212 6.519193 - H 5.901405 27.004824 7.492565 - H 1.533239 12.401690 21.617632 - H 1.880668 11.218001 22.495168 - H 11.188872 2.790014 8.093524 - H 9.761139 2.416331 7.756127 - H 10.310948 -0.347870 11.047962 - H 11.537814 0.506114 10.808366 - H 25.302783 5.920652 18.917701 - H 23.904258 6.500263 18.909168 - H 47.113046 6.821076 12.765774 - H 45.619291 7.067057 12.756581 - H 16.488827 29.689556 22.041494 - H 16.294317 28.766459 20.857453 - H 11.305726 20.847380 7.473772 - H 10.749678 19.614681 6.793216 - H 14.106716 14.259458 11.892124 - H 13.750356 15.426156 12.788628 - H 9.345157 3.582396 12.893058 - H 8.637774 4.349936 13.989592 - H 13.953595 9.718303 17.216191 - H 13.584247 8.834785 18.388741 - H 3.695315 18.458561 22.626221 - H 4.241764 17.972667 23.951814 - H 22.321867 21.178405 19.686625 - H 20.974144 21.347059 20.355278 - H 6.668641 19.442100 44.838240 - H 7.547850 19.138774 43.643719 - H 12.114049 5.114313 15.134519 - H 11.152728 4.198567 14.407081 - H 23.783427 25.997467 21.959568 - H 24.176846 25.101889 23.115015 - H 19.392123 0.294265 10.256848 - H 18.947064 1.052892 11.489042 - H 22.745047 6.208511 22.737203 - H 22.690805 7.308068 23.776398 - H 17.809913 9.710537 10.202593 - H 18.893312 10.028278 9.194039 - H 4.521145 9.177806 5.897781 - H 4.147106 8.651284 7.267001 - H 17.273257 25.209837 1.948258 - H 18.528768 26.030217 2.154566 - H 16.967936 14.653007 2.656335 - H 17.933333 13.543201 3.014435 - H 14.378950 5.067832 13.212250 - H 14.436125 4.211184 14.459158 - H 13.896366 1.792640 18.793448 - H 15.005388 0.913799 19.331596 - H 19.635039 2.605386 21.560469 - H 18.389851 1.764484 21.375307 - H 15.690662 2.252770 10.187525 - H 15.237589 2.212452 8.743574 - H 48.725090 11.666372 8.101654 - H 47.821420 12.691348 7.449964 - H 8.406739 16.051666 14.077378 - H 7.188811 16.331632 14.931876 - H 1.545366 11.858398 18.235789 - H 2.541901 12.396901 17.231385 - H 11.020788 0.279847 24.302401 - H 11.636916 -0.513723 23.169913 - H 4.355967 20.773811 19.351984 - H 5.846895 20.684654 19.599126 - H 3.356984 8.063445 28.123547 - H 3.179451 7.203975 29.357115 - H 15.407346 0.606915 24.343336 - H 16.636645 0.881117 23.503375 - H 12.425048 17.083434 22.343218 - H 13.574292 17.015260 21.360118 - H 2.169074 26.267566 7.816543 - H 3.402407 25.395138 7.914795 - H 21.062986 14.467824 11.911414 - H 22.385694 15.135669 11.601059 - H 15.052023 16.498846 15.601095 - H 16.549430 16.277361 15.576318 - H 5.960016 2.868954 18.537253 - H 5.315151 1.578662 18.996807 - H 22.250633 26.019365 14.457935 - H 21.033322 26.486680 13.688737 - H 22.592242 6.434132 2.008118 - H 22.518466 5.431352 0.876356 - H 4.369096 12.115598 10.555216 - H 4.815342 10.702264 10.246599 - H 23.253828 11.542319 17.981507 - H 21.901322 11.847741 17.373774 - H 9.037122 7.622988 20.668378 - H 9.245955 7.001116 19.303988 - H 2.774425 11.272712 12.524557 - H 4.165776 10.799318 12.887787 - H 12.165509 14.618459 49.054143 - H 11.307480 15.488912 49.947447 - H 1.136542 10.885463 7.324137 - H 0.830802 12.130288 8.129636 - H 17.805381 30.042277 9.589094 - H 16.674802 30.321877 8.621876 - H 6.598274 15.638957 17.427040 - H 6.161602 16.985634 16.890689 - H 23.521217 1.245138 16.219221 - H 23.631218 1.635646 17.677747 - H 46.503220 9.920113 14.426694 - H 47.095100 8.683261 13.785000 - H 18.675405 0.262549 6.591947 - H 20.032941 0.313298 5.923804 - H 3.336806 6.392909 13.831575 - H 3.707180 7.852120 13.991022 - H 15.232806 12.937555 7.239400 - H 16.046631 13.719932 6.230703 - H 25.319348 11.369674 11.900538 - H 24.483355 11.121012 10.663131 - H 15.184803 7.329957 4.452828 - H 15.179602 7.017217 2.971591 - H 6.808816 9.164258 15.417541 - H 6.275240 9.349455 16.822138 - H 19.722205 22.955638 3.091855 - H 19.428424 24.344402 3.618089 - H 16.399657 16.438400 20.237680 - H 17.768958 16.547110 20.874148 - H 3.892299 0.137075 24.843646 - H 4.502723 0.322435 26.216570 - H 16.678354 23.562326 4.997376 - H 17.734723 22.564484 5.421985 - H 6.823281 9.683884 24.010559 - H 7.817285 9.940009 22.897792 - H 7.144036 20.863801 5.282863 - H 5.693468 21.292103 5.348462 - H 21.818229 26.544812 0.881375 - H 21.174458 27.480122 1.882699 - H 46.611776 15.432641 7.950419 - H 46.129123 15.041761 6.569784 - H 4.500820 8.786008 1.496613 - H 6.010901 8.847609 1.408562 - H 22.277486 16.731845 21.286752 - H 21.443734 17.926304 21.699088 - H 8.322874 2.287313 4.001013 - H 9.434404 1.268961 3.861884 - H 47.964364 5.575394 17.027639 - H 47.470831 5.773042 15.610157 - H 24.253203 27.583703 13.954953 - H 23.962840 27.670344 15.438218 - H 19.222087 17.637866 11.860399 - H 18.686513 17.031230 10.580927 - H 13.569134 7.047825 15.332608 - H 12.116335 7.473388 15.319731 - H 4.782331 24.415079 9.615001 - H 3.789437 25.091899 10.535855 - H 1.534893 14.545988 20.873585 - H 1.625576 14.862957 22.351152 - H 17.278012 2.767162 31.518362 - H 18.511587 2.226188 30.827323 - H 26.429906 20.840892 23.822603 - H 27.345876 20.884293 22.618024 - H 48.259520 34.334000 4.525127 - H 48.037819 33.508460 3.275636 - H 2.651657 17.934125 48.874297 - H 3.826059 18.388590 49.714616 - H 1.245537 10.370290 16.130331 - H 1.535707 11.425216 15.083990 - H 10.747958 8.621528 12.538047 - H 10.435849 7.518234 11.549499 - H 19.741931 19.979138 5.904414 - H 20.256464 20.744686 7.104867 - H 2.209018 14.084107 18.789990 - H 3.290611 15.061324 19.198768 - H 17.894179 12.789290 27.994158 - H 17.642018 12.767771 26.501560 - H -0.274419 27.497516 20.383466 - H -0.157040 28.967984 20.043111 - H 12.481779 18.554752 18.757964 - H 13.529135 19.137718 19.682675 - H 10.254136 20.741725 10.240889 - H 11.346618 21.760982 9.996977 - H 12.873803 24.722142 4.163832 - H 14.086695 25.320412 3.483492 - H 5.682479 10.955059 25.770214 - H 5.272293 9.498822 25.825143 - H 13.323010 3.219284 12.796060 - H 12.762556 1.938490 12.215239 - H 48.614017 15.187054 12.909318 - H 49.379968 14.686562 14.115437 - H 6.715658 23.093517 6.223462 - H 7.369549 23.546058 7.511688 - H 14.069689 29.032596 2.011894 - H 13.982301 27.689096 2.704186 - H 8.773444 8.246074 22.987341 - H 9.918842 7.283365 22.756798 - H 47.689683 12.008151 1.773016 - H 47.336566 10.761038 0.990769 - H 24.766062 13.084936 19.710552 - H 25.705235 14.241104 19.440135 - H 6.423258 47.521673 8.849987 - H 5.786878 47.565728 10.222931 - H 23.459848 22.705411 12.104179 - H 23.889815 21.319637 11.672142 - H 11.278367 11.790410 13.569226 - H 10.208282 12.843735 13.376044 - H 19.746374 -0.380071 3.336767 - H 19.695758 1.109924 3.073618 - H 8.299192 24.206455 17.741134 - H 7.091888 24.065552 16.838660 - H 6.546069 47.265184 16.441281 - H 7.002014 46.350215 15.324661 - H 18.390969 11.045709 16.735763 - H 17.933358 12.007673 15.660072 - H 20.054342 17.519846 8.605679 - H 18.621067 17.217691 8.223162 - H 1.062181 21.062009 14.865653 - H 1.038303 21.340850 16.353461 - H 1.341067 16.497670 18.869202 - H 1.545781 17.378406 17.654998 - H 16.278923 12.296482 18.854709 - H 16.194388 12.753836 17.414023 - H 2.659560 29.629965 17.420647 - H 3.419921 30.520265 16.460901 - H 8.498641 17.185313 17.701311 - H 9.679904 17.974920 17.178785 - H 20.656245 10.122359 0.847120 - H 21.688132 11.177913 1.183143 - H 11.392514 5.820194 20.379782 - H 10.933405 5.548245 18.963040 - H 19.285481 22.305057 11.053137 - H 19.646090 20.998134 10.379485 - H 16.591109 8.421739 24.890912 - H 16.151688 8.407968 23.442252 - H 2.966710 22.183190 13.823988 - H 1.928249 21.283561 13.188250 - H 9.986772 17.042993 4.987239 - H 8.553860 17.250164 4.544816 - H 12.999087 16.993600 8.596557 - H 12.060970 16.337235 7.606094 - H 11.461095 14.668998 19.264403 - H 10.741585 13.842541 18.219812 - H 11.956147 1.207220 16.872888 - H 11.877441 0.240372 15.710604 - H 23.419428 25.844656 17.569435 - H 22.260568 26.814401 17.477071 - H 14.301669 8.855464 5.897617 - H 15.744646 8.462092 6.132077 - H 16.151967 23.688663 10.748966 - H 16.480169 22.300004 10.243193 - H 21.256634 5.418667 14.865253 - H 22.367356 5.096365 15.842143 - H 14.261336 10.645387 15.323612 - H 13.072404 11.579784 15.395978 - H 14.050486 26.599844 11.378219 - H 14.438049 25.397994 10.543206 - H 19.348067 3.620070 2.687187 - H 18.781226 5.014006 2.521267 - H 7.746028 19.730275 18.737160 - H 8.260708 20.642796 19.830002 - H 15.921847 14.736785 18.421063 - H 15.522233 15.848039 17.473794 - H 6.209854 3.434789 4.746900 - H 5.024586 3.370422 5.686524 - H 8.378041 45.102287 13.157758 - H 7.861419 44.801850 11.766811 - H 5.778232 19.663142 48.901179 - H 5.630793 18.288988 48.283233 - H 13.718047 14.653230 6.035487 - H 12.668571 15.416860 5.256149 - H 15.798757 5.735634 49.465925 - H 16.253136 7.060337 50.040899 - H 14.589778 12.543813 20.596958 - H 14.477329 13.216059 21.948748 - H 6.740341 16.292343 5.281372 - H 7.209611 15.483899 4.090532 - H 5.993770 9.254021 46.391288 - H 6.626348 10.575044 46.008355 - H 47.713409 20.932123 17.579428 - H 46.672984 20.070174 16.896452 - H 12.414513 22.176474 26.436080 - H 13.731732 21.491867 26.732965 - H 21.395880 16.123550 15.504422 - H 21.522924 17.509641 16.099826 - H 26.746989 4.371195 19.183812 - H 25.818579 4.529924 20.369036 - H 11.145223 10.256477 3.739358 - H 10.555244 8.894476 4.037308 - H 3.718902 7.176144 11.518204 - H 4.094236 6.040848 10.589698 - H 7.050860 2.645469 15.280554 - H 6.256531 3.566269 14.378853 - H 4.061101 3.626464 19.689796 - H 5.014437 4.139776 20.747887 - H 8.958078 14.014315 19.890740 - H 7.573965 13.407702 19.981002 - H 11.958889 16.159082 2.683649 - H 10.931653 17.081740 2.062856 - H 3.873765 23.634322 17.441592 - H 3.337649 23.648443 16.025868 - H 19.331376 18.433615 3.539294 - H 18.467427 19.636121 3.854680 - H 14.901102 12.247892 13.696455 - H 15.716209 11.991751 12.446700 - H 18.410328 17.661418 16.484265 - H 19.102768 16.598201 15.658438 - H 17.689119 12.998646 7.748422 - H 18.652613 13.519025 6.703061 - H 8.974747 18.528435 14.910217 - H 10.233298 19.286392 15.275519 - H 21.052874 19.106065 19.882802 - H 21.432520 18.156361 18.766636 - H 10.368433 6.288805 10.054012 - H 11.851275 6.267583 10.358356 - H 6.406655 13.323213 47.401136 - H 7.333020 12.323177 48.059673 - H 6.639201 24.665229 11.037906 - H 7.288267 24.335104 9.710643 - H 15.031273 0.849896 16.580169 - H 14.856520 -0.389812 15.729005 - H 2.701791 9.278824 9.340882 - H 1.905282 10.557709 9.488939 - H 7.856184 26.322702 12.340720 - H 9.225077 26.480819 12.967639 - H 13.685302 19.037130 15.178337 - H 14.537163 19.618958 14.070319 - H 0.488637 11.900822 12.990519 - H 1.143525 13.205147 13.392706 - H 6.317674 28.980343 16.558417 - H 4.865277 28.712694 16.891289 - H 17.280688 6.118085 24.015847 - H 16.784821 4.689910 24.095405 - H 13.994601 38.934974 22.290568 - H 13.410818 38.493108 23.615652 - H 6.930191 12.729626 11.920959 - H 6.451879 11.515445 11.153575 - H 5.715321 45.648062 19.888265 - H 7.012632 45.506768 20.655674 - H 6.872264 11.036798 6.600592 - H 8.101913 11.886668 6.360630 - H 20.921153 3.713289 13.346810 - H 20.214591 2.880880 12.298116 - H 2.491829 10.009099 5.396476 - H 0.990601 9.832816 5.312010 - H 14.203002 15.700025 2.830963 - H 13.938173 17.070165 3.417885 - H 49.635461 23.607744 7.532388 - H 48.772664 23.928798 8.734220 - H 11.109269 20.069191 21.880627 - H 11.430172 20.145843 20.403115 - H 28.225867 8.959995 1.201475 - H 27.519281 10.258495 1.527866 - H 23.105820 17.101045 7.380194 - H 21.927970 16.478523 8.099242 - H 48.045624 7.298716 22.395159 - H 47.275193 8.453738 21.791622 - H 13.499080 5.779479 18.429645 - H 12.607206 5.857632 17.208847 - H 23.157248 9.959569 6.243939 - H 23.776645 9.203399 5.087889 - H 6.449935 0.878061 31.410133 - H 6.028208 -0.048091 30.289292 - H 24.989037 18.884195 6.975339 - H 25.444240 17.891771 8.024044 - H 11.486242 14.557225 9.280725 - H 10.492903 13.414798 9.286487 - H 0.548771 7.163971 6.939402 - H -0.218309 7.658282 8.147351 - H 16.780673 19.688071 10.080174 - H 17.084238 18.627516 11.116979 - H 12.015202 9.852598 14.929451 - H 10.686436 9.364032 15.465716 - H 6.647440 9.933747 19.126917 - H 7.648857 8.799453 19.176264 - H 10.384904 19.845905 0.362742 - H 10.203410 18.345207 0.445582 - H 3.082404 26.739218 17.739329 - H 2.212419 25.739661 18.471386 - H 2.761723 19.078285 3.208254 - H 3.008153 18.390540 1.882292 - H 24.479512 6.957010 3.522710 - H 24.066811 8.376800 3.197490 - H 14.173102 18.523063 7.644731 - H 15.283013 17.775389 8.352528 - H 15.548588 22.698659 6.889873 - H 15.353581 21.851799 8.129508 - H 17.991778 50.183814 0.133288 - H 18.938106 49.427384 1.041127 - H 7.898993 3.399333 6.852570 - H 8.237906 3.936573 8.226763 - H 5.381450 13.907048 21.612884 - H 6.114057 13.987592 22.935266 - H 13.013984 45.994395 9.140227 - H 14.390075 45.678633 8.593819 - H 15.701516 11.403322 1.768979 - H 15.253007 11.278441 3.209514 - H 16.959741 6.061068 46.584893 - H 16.392510 6.943138 47.676725 - H 20.176977 10.910183 18.559478 - H 18.897101 10.141061 18.809003 - H 7.379687 9.332838 43.099971 - H 7.370961 8.969220 44.569529 - H 2.171109 45.086688 10.164322 - H 3.492874 45.820926 10.240006 - H 18.652690 4.679734 14.419688 - H 18.032790 5.950079 14.961759 - H 2.657463 9.877004 45.778407 - H 4.092473 9.741308 45.315561 - H 14.253543 12.958390 4.587447 - H 13.862256 11.514699 4.820999 - H 16.258798 10.337923 20.236356 - H 15.198748 10.172073 19.168328 - H 9.581923 14.956715 1.067966 - H 9.437118 14.391278 2.464822 - H 3.642353 20.000468 14.303871 - H 3.511032 18.552320 13.882543 - H 17.414574 0.000337 18.063023 - H 17.109749 1.478575 17.945590 - H 11.731871 9.567804 20.664998 - H 10.744687 9.299224 21.780895 - H 25.455717 9.150247 11.389947 - H 25.906212 8.166155 10.331404 - H 16.022932 9.861210 11.384173 - H 15.630298 8.752060 10.431534 - H 16.936200 7.044882 9.398064 - H 15.479509 6.636938 9.338667 - H 14.181406 25.324334 5.817489 - H 15.361100 25.368908 6.765240 - H 45.827396 13.321718 2.090796 - H 46.948379 13.804842 2.986276 - H 49.580669 20.575330 20.880090 - H 48.999439 21.396232 22.011544 - H 9.051699 12.032688 8.908039 - H 8.884482 12.005864 10.412437 - H 5.651964 21.272540 1.727494 - H 4.994051 21.789904 2.988993 - H 47.424753 26.893615 8.867900 - H 47.477039 26.676275 7.370595 - H 49.047484 19.790979 14.179046 - H 48.408031 18.509226 14.669051 - H 6.292692 12.501598 18.286774 - H 5.822744 11.730552 19.501901 - H 15.384401 8.088365 14.763372 - H 15.608046 6.917615 13.829979 - H 19.652689 16.692540 48.894835 - H 18.435437 15.854435 49.223122 - H 17.808938 23.203054 12.796125 - H 18.562568 23.656296 14.028404 - H 8.220875 3.890063 18.043688 - H 8.050797 3.781183 19.544059 - H 8.181023 2.359606 27.344933 - H 7.073177 2.922408 26.480163 - H 24.601837 6.826631 11.641233 - H 23.611065 6.102363 10.754834 - H 5.349036 5.946459 15.889266 - H 5.433626 7.335806 16.484627 - H 18.249150 17.960709 6.081409 - H 17.033603 17.337368 6.733933 - H 4.855689 2.167844 9.036299 - H 4.412947 1.351942 10.232200 - H 4.457043 14.623026 9.029964 - H 4.130620 15.795200 8.129213 - H 7.312142 22.219508 14.541759 - H 6.704114 22.161680 13.156532 - H 27.489910 10.834226 15.305767 - H 28.497885 11.625343 14.499531 - H 18.939487 2.178990 19.276099 - H 19.261296 2.163319 17.796880 - H 0.479911 19.506398 7.002600 - H 1.947562 19.531304 7.373107 - H 19.632591 2.452240 7.462381 - H 20.082459 3.824228 7.007230 - H 26.671497 4.855574 10.698198 - H 25.293456 4.903324 11.323191 - H 20.299768 20.695487 31.063000 - H 19.605507 19.574950 30.318491 - H 8.896063 18.956349 45.754991 - H 9.844559 19.847763 46.528057 - H 20.821264 3.358522 16.514933 - H 21.341694 1.979187 16.859144 - H 12.709088 5.785908 50.143237 - H 13.058585 5.150318 48.814413 - H 48.968949 1.039887 27.734115 - H 49.119366 2.546234 27.747780 - H 16.532897 29.100513 3.142425 - H 16.542005 28.463524 4.515763 - H 21.496371 3.192557 8.728344 - H 22.755001 3.139718 7.888730 - H 22.097718 19.495390 7.474264 - H 22.419344 20.971236 7.372633 - H 46.653668 4.010953 18.743966 - H 47.991444 3.308515 18.649988 - H 9.827521 26.909526 9.798017 - H 9.010027 27.455957 10.949109 - H 2.846943 8.109264 19.765824 - H 2.189086 8.699023 20.995174 - H 12.119831 21.443924 15.960118 - H 12.083686 21.333980 14.450647 - H 49.370079 2.411808 25.692838 - H 48.205148 3.229591 25.177026 - H 16.489805 1.389700 26.770169 - H 17.189259 1.059557 25.468760 - H 46.816514 13.573909 18.380550 - H 47.740501 13.445932 17.188172 - H 19.594595 1.770384 14.087126 - H 19.463423 1.846616 15.593405 - H 17.863302 20.674810 8.326108 - H 17.191983 19.493775 7.657989 - H 13.105910 1.124047 24.304607 - H 13.579884 0.738184 25.689653 - H 6.416706 5.726588 19.349662 - H 6.972854 6.984306 19.982703 - H 19.329344 15.618586 19.772080 - H 19.781539 17.043607 20.010264 - H 18.356985 12.411030 22.316072 - H 19.650506 11.642431 22.483263 - H 5.819804 6.806791 13.312746 - H 6.475310 5.501438 12.914924 - H 20.245120 19.230577 13.622549 - H 20.684279 17.805862 13.885650 - H 4.907593 12.330849 1.357217 - H 5.229709 10.922426 0.905021 - H 11.451163 10.280902 49.027290 - H 11.081840 9.685396 47.685326 - H 19.691005 7.776902 21.224892 - H 21.088868 7.966719 21.774295 - H 21.940431 3.924835 5.051601 - H 22.030265 4.986152 3.975762 - H 3.605200 14.564880 1.089129 - H 3.929661 15.034469 -0.313051 - H 1.459999 12.164864 4.795816 - H 2.250570 13.455937 4.800752 - H 10.296591 26.380703 6.747586 - H 10.709657 27.489602 7.691839 - H 0.856790 21.092761 3.489553 - H 0.570595 21.461667 2.049451 - H 11.136282 8.852796 18.477795 - H 11.705198 7.738406 19.330065 - H 10.030682 30.112921 11.545852 - H 11.181661 29.907626 10.584084 - H 21.408728 25.183151 21.290462 - H 20.081119 24.506278 21.557281 - H 9.775063 6.312616 48.465751 - H 9.748978 7.429906 49.486965 - H 0.399103 20.591959 11.938977 - H 1.188828 21.732143 11.332174 - H 22.555360 15.677521 2.765034 - H 23.352316 15.909168 1.498900 - H 12.873075 11.846211 12.237665 - H 12.725679 10.361010 12.491329 - H 48.480564 7.409223 18.903703 - H 47.937383 8.808632 19.099930 - H 23.884988 20.353825 21.156151 - H 23.842304 19.332265 22.272613 - H 24.927204 15.021528 8.307779 - H 24.985161 15.205582 9.809332 - H 9.759159 24.779567 24.690365 - H 8.659321 24.967361 23.667142 - H 14.961175 12.084618 -0.074362 - H 16.350475 12.657367 0.109211 - H 8.776170 16.716144 9.379065 - H 10.204158 17.092497 9.045738 - H 15.771625 17.155692 12.900361 - H 15.081244 16.891529 11.579192 - H 17.571361 19.724040 -0.076011 - H 17.879121 18.332613 0.434977 - H 12.242072 19.105368 13.237512 - H 12.466065 18.753069 11.782312 - H 23.920768 18.838606 48.709237 - H 22.787013 17.835378 48.703893 - H 13.530821 14.719731 20.600794 - H 14.229875 15.684629 19.666883 - H 14.701824 14.227676 15.390668 - H 13.789844 13.895386 14.228872 - H 12.616834 7.509080 12.065020 - H 13.948157 7.793318 11.402689 - H 19.139322 7.631917 14.115892 - H 19.451261 8.764031 15.071353 - H 20.433289 50.242795 20.264680 - H 21.877251 50.070301 19.843831 - H 15.354283 24.620289 12.736168 - H 16.042841 23.822402 13.822979 - H 10.474624 1.791777 23.188849 - H 9.603462 2.879462 23.780385 - H 2.130712 22.936552 18.091891 - H 0.912749 23.118618 18.972409 - H 23.181407 19.105150 24.560979 - H 23.742850 18.934253 25.956497 - H 11.443367 49.495497 12.971496 - H 12.812103 48.942761 13.307560 - H 9.775971 12.285587 49.087927 - H 10.829673 13.004325 49.903417 - H 5.751890 25.197472 12.680276 - H 6.678517 24.198449 13.339980 - H 12.211027 13.061292 3.517633 - H 10.812125 12.527600 3.293708 - H 4.447484 10.220757 28.747721 - H 4.437463 11.620121 29.325280 - H 6.971543 5.675932 5.030055 - H 8.407454 5.605385 5.504478 - H 48.839828 17.363737 17.739146 - H 47.706285 18.355716 17.587643 - H 20.895595 48.759963 16.053041 - H 21.837733 47.864715 16.829443 - H 1.612933 15.949527 3.078484 - H 2.658709 16.954095 3.513328 - H 18.668290 11.650491 5.227991 - H 19.558245 10.425845 5.217173 - H 47.555784 18.606853 -0.138788 - H 48.040609 17.506484 0.781010 - H 45.594965 11.232783 9.733310 - H 46.256097 11.316923 8.374002 - H 12.163249 3.495397 10.509157 - H 11.471599 4.358468 9.475413 - H 18.584437 21.074955 19.947403 - H 18.366641 22.572839 19.975730 - H 7.778746 6.218187 9.826227 - H 6.827225 5.042982 9.752772 - H 13.882333 14.376346 28.144456 - H 15.287027 14.706279 28.602577 - H 11.736924 13.114974 6.925921 - H 11.347486 12.673501 5.531168 - H 13.593377 7.407211 23.578427 - H 12.309484 7.470198 24.378143 - H 17.214532 6.454801 21.615899 - H 17.882609 6.166955 20.288227 - H 2.835260 1.980738 22.772939 - H 3.275797 3.110271 21.866310 - H 3.027408 9.800631 14.928247 - H 4.515044 9.567435 14.771874 - H 17.739890 15.511309 9.490536 - H 17.152927 15.072825 8.165734 - H 21.078689 13.509441 0.010621 - H 21.308930 14.698911 0.918390 - H 15.986715 48.531010 6.541268 - H 15.609963 47.161562 7.065258 - H 12.976496 4.738509 22.255340 - H 13.982066 4.779350 23.386294 - H 9.753271 11.236405 22.127908 - H 8.579072 12.157508 21.873506 - H 1.650949 19.944659 5.061477 - H 2.842920 20.788881 4.663495 - H 22.166150 4.733953 20.897111 - H 21.503013 4.297302 22.186095 - H 1.271786 16.024727 15.092707 - H 2.241146 14.867907 14.974371 - H 22.840169 7.821993 26.042738 - H 21.910744 8.981284 25.752723 - H 23.860044 6.509458 5.956903 - H 22.630573 6.602573 6.835325 - H 4.855232 22.765064 19.632853 - H 6.084605 23.645706 19.703597 - H 0.744224 10.885880 20.256392 - H 1.056618 9.847522 19.199928 - H 13.225060 6.093536 5.214542 - H 11.868897 6.258033 5.866965 - H 27.589612 22.406101 26.013686 - H 27.871201 22.204923 24.539871 - H 15.838682 0.962039 45.476505 - H 15.093404 2.179127 44.971379 - H 15.526308 1.822972 3.866141 - H 15.610727 0.862222 2.699210 - H 13.222654 20.073823 6.720771 - H 14.477175 20.921090 6.706279 - H 2.508753 23.365381 9.702367 - H 1.087164 23.091306 9.259802 - H 6.474715 26.209996 9.430122 - H 7.432591 27.358803 9.196436 - H 12.894992 23.219297 12.036815 - H 13.489702 24.376567 12.810728 - H 1.792805 0.016448 14.584573 - H 2.474290 1.128172 15.353693 - H 13.772528 2.741357 16.490797 - H 12.941360 3.402731 17.569518 - H 24.357444 6.898655 16.621380 - H 23.723021 7.387870 15.336828 - H 19.284434 8.066508 8.501764 - H 19.887755 7.484131 7.241314 - H 15.342417 9.213159 1.984730 - H 14.315056 8.262769 1.407511 - H 20.411457 9.347535 27.939712 - H 21.734871 9.964521 28.339461 - H 20.578847 17.308186 4.591964 - H 21.658162 16.624992 5.404503 - H 18.673598 22.775375 7.234410 - H 19.223824 22.433992 8.602841 - H 15.843672 10.211010 14.073972 - H 16.547755 10.180195 15.413828 - H 46.020593 7.714292 18.461048 - H 44.767151 7.044905 18.983256 - H 14.395852 2.913617 6.734091 - H 13.848989 2.569394 5.365023 - H 23.291770 15.223758 19.720182 - H 22.152345 14.713194 20.576296 - H 2.786454 1.085354 2.952847 - H 4.251181 0.801922 3.210013 - H 2.086339 10.431187 25.471637 - H 3.150838 10.528136 24.399565 - H 9.741298 17.316969 21.672815 - H 10.082424 18.030814 22.963533 - H 11.851207 24.060290 8.860607 - H 10.949794 25.170483 8.363795 - H 1.522789 9.063356 11.389930 - H 1.604558 9.086962 12.901436 - H 17.314488 3.302340 5.152921 - H 17.999100 2.513267 4.057218 - H 9.930882 11.386525 1.471640 - H 9.129481 10.793415 2.610882 - H 7.454617 47.044311 11.723040 - H 8.357759 47.775102 10.752383 - H 18.404098 4.293225 8.690409 - H 18.391996 5.793122 8.895492 - H 10.788944 3.900788 16.758069 - H 9.802829 5.041103 16.896458 - H 48.670351 8.924067 16.973790 - H 48.586738 9.642971 15.644098 - H 19.196806 47.928041 18.040832 - H 19.875804 49.165029 18.589210 - H 25.545850 20.143631 15.723894 - H 24.766229 19.909332 17.000291 - H 11.960210 7.696212 1.860137 - H 12.290661 9.105325 2.304093 - H 50.363366 23.178635 0.925624 - H 49.553174 22.163149 0.148276 - H 17.068702 14.596992 21.704450 - H 17.749605 14.689611 23.053408 - H 22.605455 15.853941 47.563231 - H 21.389899 15.903473 48.464266 - H 6.904398 12.310087 15.983642 - H 5.504382 11.736889 16.041031 - H 4.376425 3.764681 15.565760 - H 4.005536 4.094650 14.135565 - H 10.990400 47.945206 14.504340 - H 10.795220 46.444275 14.536078 - H 13.023555 -0.170533 8.551731 - H 13.752417 0.741274 9.515714 - H 2.701802 21.035375 22.040316 - H 2.105383 19.807389 21.385923 - H 47.353950 10.603869 20.481852 - H 46.140866 10.378203 21.359006 - H 20.659998 10.640150 3.554778 - H 21.626621 10.030365 4.547600 - H 3.996434 14.480338 6.250337 - H 4.397181 13.034950 6.045026 - H 14.856386 7.290887 18.275104 - H 15.604195 6.215256 19.033850 - H 12.814929 2.071820 -0.402085 - H 12.786930 2.868463 0.884955 - H 17.649659 11.224685 2.678235 - H 19.120038 11.576026 2.597996 - H 12.548340 1.312517 20.268164 - H 11.683866 0.677380 21.336424 - H 44.837504 10.858645 15.003491 - H 44.268197 9.460097 14.894653 - H 5.959646 2.609071 24.193284 - H 5.106397 2.239064 25.387837 - H 8.335486 14.139699 9.292217 - H 7.936316 14.811671 7.995678 - H 10.744906 15.338557 15.121320 - H 10.453267 16.792875 14.818334 - H 12.271998 17.814264 48.607063 - H 12.223269 18.229706 50.062030 - H 39.822018 10.464755 18.546051 - H 39.594085 11.842189 17.960714 - H 14.303522 9.279245 24.979038 - H 14.216392 10.685147 25.533784 - H 48.653793 48.928414 48.847331 - H 49.684253 48.163716 49.650626 - H 20.852847 11.140844 24.920189 - H 20.455416 10.085311 23.910341 - H 9.752335 21.644494 15.588279 - H 8.615261 22.386204 16.258223 - H 20.222537 13.239614 18.594874 - H 21.098837 12.842018 19.763596 - H 25.854277 25.775692 18.477711 - H 25.041586 26.563976 19.482716 - H 0.067791 18.550539 21.128313 - H 0.727694 18.927226 19.818912 - H 21.638990 17.195817 11.539753 - H 21.580068 18.704713 11.647707 - H 0.686438 8.187355 15.360516 - H 0.183161 6.838686 14.891793 - H 45.989837 11.991126 12.134997 - H 44.656539 11.440980 11.675049 - H 10.923585 3.795897 21.773863 - H 11.905561 3.104570 20.852078 - H 8.866336 3.965311 1.542819 - H 10.223914 3.430637 1.946553 - H 8.211700 12.909278 0.463374 - H 6.962455 12.054451 0.439831 - H 14.639075 12.806873 10.711031 - H 15.675912 13.621331 9.967040 - H 3.289749 16.683220 6.129905 - H 2.457725 17.715771 6.860296 - H 17.072939 9.417434 17.013044 - H 15.980451 8.929002 17.940298 - H 4.772231 12.063480 23.232656 - H 4.953939 10.575076 23.441296 - H 5.420762 14.114596 12.873001 - H 6.828473 14.555861 13.212897 - H 12.832449 23.772524 19.673605 - H 12.571915 22.877385 18.480818 - H 2.704869 5.871830 17.893402 - H 1.745398 5.963657 16.725979 - H 8.303367 18.405808 20.210239 - H 8.843783 17.072483 19.738973 - H 3.632949 5.922568 20.014696 - H 4.529919 7.030253 19.504427 - H 5.577977 19.231760 14.218945 - H 6.881274 18.487335 14.021097 - H 12.850711 20.917166 1.529372 - H 12.104582 21.952540 2.343735 - H 21.094206 9.901448 21.073221 - H 21.772455 10.851952 20.109677 - H 20.188857 10.417911 13.677509 - H 21.421537 10.264690 12.812108 - H 7.609452 6.431775 16.607081 - H 8.673714 6.696931 15.563561 - H 4.291558 48.542245 8.702317 - H 3.751879 49.729126 7.932932 - H 14.063907 7.081552 7.283861 - H 13.026071 7.040907 8.385288 - H 9.678261 18.544788 10.679197 - H 10.361025 19.116227 11.903609 - H 10.750109 8.554962 7.022878 - H 12.045734 8.848938 6.297048 - H 5.471129 15.737384 19.346030 - H 5.422538 14.247166 19.083760 - H 3.349071 13.141687 13.232022 - H 2.805394 14.353387 12.505322 - H 21.095269 11.474002 27.049828 - H 19.838269 12.308224 26.923655 - H 3.153880 14.531464 25.014305 - H 2.790431 15.127693 26.357552 - H 14.609399 19.269743 11.002788 - H 13.596676 19.051942 9.898773 - H 0.275124 6.210199 19.097579 - H -0.241959 5.968467 20.499752 - H 22.000155 20.889400 13.608750 - H 20.651493 21.443487 14.016173 - H 12.572595 12.650754 9.928957 - H 12.794478 11.209809 10.336805 - H 44.964508 19.483927 4.581942 - H 46.467222 19.528721 4.403790 - H 6.214236 13.162153 26.930350 - H 6.073840 14.064412 25.722826 - H 7.773838 10.955611 13.483417 - H 8.951117 11.195116 14.404584 - H 3.303146 7.325980 9.017593 - H 2.336929 7.301170 7.852387 - H 17.880929 14.138830 14.893595 - H 17.713067 13.258259 13.673631 - H 6.461712 8.423464 9.590951 - H 5.510165 8.155300 10.737485 - H 13.708014 27.997852 13.132872 - H 15.023524 28.679519 12.821975 - H 12.942423 -0.544028 3.306941 - H 13.825542 0.632426 3.664645 - H 10.350291 15.008431 13.052408 - H 11.495701 14.526902 12.187502 - H 10.574485 15.823950 44.432484 - H 9.579929 15.147969 45.352159 - H 22.582445 14.712733 8.914008 - H 21.164061 14.901497 9.408428 - H 44.992981 1.680084 14.543574 - H 46.488305 1.443673 14.540330 - H 2.848611 16.331443 45.421868 - H 4.052342 15.927161 44.597559 - H 3.209117 16.346297 13.028622 - H 3.098893 17.370439 11.919172 - H 15.556173 8.151623 20.685318 - H 15.283605 6.880961 21.461861 - H 20.769016 13.718772 25.712926 - H 21.333431 14.984471 25.103551 - H 10.220486 19.448513 2.339549 - H 9.696379 18.864807 3.634344 - H 17.613654 6.498579 13.070762 - H 16.952994 6.428422 11.710431 - H 21.283405 48.738956 27.087301 - H 22.077901 48.879658 28.368267 - H 8.155830 7.063505 12.165759 - H 9.049669 5.844634 12.080315 - H 10.603279 27.947388 3.469592 - H 9.186665 28.250486 3.909173 - H 17.420386 7.172488 16.609902 - H 16.447515 6.318913 15.824519 - H 15.633633 42.421067 10.766286 - H 16.085992 43.862455 10.667955 - H 17.449792 5.195908 17.676329 - H 17.924132 4.031992 18.520247 - H 17.495873 19.007865 23.619162 - H 18.744982 18.257872 24.030420 - H 25.358580 15.103007 5.936436 - H 26.102770 13.810033 6.193918 - H 11.149737 20.506687 38.656466 - H 10.602898 21.024679 39.969686 - H 5.648248 12.098363 33.362475 - H 5.776475 12.342177 34.851101 - H 20.724516 10.464327 41.749510 - H 20.118385 11.235490 40.596337 - H 10.250376 16.619066 36.408996 - H 10.350130 17.408893 35.121317 - H 6.285659 13.444760 40.779148 - H 7.790103 13.325969 40.899273 - H 0.603337 12.248932 33.200885 - H -0.050559 13.575958 33.522318 - H 16.115068 10.944088 33.973466 - H 15.598407 12.316228 34.350544 - H 9.463860 8.608063 47.162381 - H 8.407833 9.471764 46.506086 - H 18.911046 0.448474 27.593250 - H 18.429001 0.583652 29.021975 - H 16.815717 2.646651 0.227872 - H 18.305079 2.847382 0.045106 - H 15.830552 5.270703 27.662610 - H 14.661790 6.202014 27.420640 - H 18.591501 7.875281 35.012495 - H 19.704707 8.008049 36.029864 - H 2.526437 8.267491 23.776094 - H 3.418183 7.551814 22.783879 - H 7.847774 21.187387 44.576895 - H 8.842387 22.283533 44.894865 - H 23.091465 27.762385 41.408723 - H 21.599723 27.584732 41.595915 - H 2.969883 14.365767 28.742215 - H 4.195550 13.709368 28.143236 - H 8.316512 21.872363 24.151585 - H 7.590457 21.388799 22.914288 - H 17.408473 9.322047 38.726758 - H 16.404349 10.405524 38.395536 - H 10.945277 1.429447 38.828798 - H 10.329998 2.005520 40.086361 - H 2.586945 9.204031 32.035880 - H 2.444585 8.965658 30.547657 - H 7.456281 15.050012 28.966693 - H 8.695754 14.430108 28.357331 - H 9.611906 9.594974 31.392999 - H 10.967185 9.771293 32.044171 - H 5.666468 15.986663 38.035149 - H 4.870050 16.565099 39.185378 - H 9.914549 10.875028 41.016210 - H 8.581191 10.159281 41.058140 - H 12.229603 7.046014 44.856989 - H 11.170761 7.409838 43.837979 - H 22.569385 2.811831 37.285241 - H 21.482182 3.808759 37.625857 - H 6.759156 17.789397 41.741574 - H 5.665233 17.981537 42.770315 - H 10.420905 16.840822 32.781654 - H 11.306233 15.821941 33.467200 - H 15.823860 19.532905 44.778000 - H 16.365619 18.441582 45.676558 - H 20.323713 9.882576 46.193959 - H 20.399538 9.376851 44.769042 - H 4.448482 24.600574 20.861041 - H 4.931876 25.362466 22.076667 - H 7.387599 18.510684 26.731507 - H 8.215569 18.061335 25.546414 - H 12.569479 10.867382 42.494820 - H 11.376495 10.314562 43.245203 - H 23.028237 10.066520 16.176764 - H 22.122053 8.888116 15.890249 - H 4.497662 4.885049 29.533299 - H 4.960945 5.946540 28.558362 - H 19.767443 7.633747 24.374399 - H 18.515278 8.370429 23.948633 - H 23.539663 9.779035 34.232486 - H 24.893949 9.725079 34.906942 - H 25.958379 21.346637 27.407762 - H 25.343679 20.972379 26.075858 - H 11.511151 2.909790 35.930924 - H 12.415615 3.858537 36.688365 - H 2.758958 4.006704 3.341538 - H 3.814268 3.052147 2.824783 - H 13.615884 24.933842 40.293464 - H 13.898071 24.109816 39.055220 - H 8.813015 14.569514 24.256981 - H 8.462594 15.149459 22.903185 - H 48.016597 17.632777 34.086009 - H 48.339060 18.481974 32.874903 - H 3.554801 13.735258 3.285223 - H 5.003709 13.869247 2.867362 - H 20.186211 23.080604 41.550455 - H 21.361363 23.878401 41.026589 - H 3.736516 6.304366 32.559840 - H 4.290601 5.527261 31.384683 - H 47.863488 48.630628 28.427909 - H 47.207179 49.848047 29.043575 - H 17.786470 0.824169 32.117501 - H 17.649406 -0.606426 32.593428 - H 17.205743 17.120559 43.962637 - H 18.443545 16.249414 43.991782 - H 16.843444 16.117640 38.326905 - H 17.283324 15.155265 39.409603 - H 20.737925 20.272627 27.081530 - H 20.712542 18.763689 26.961704 - H 14.884367 2.776721 42.961424 - H 13.494282 2.243024 43.234787 - H 12.669101 3.201849 47.672236 - H 12.654239 4.275117 46.604635 - H 15.898948 12.758510 41.188666 - H 16.022536 14.255228 40.997728 - H 1.915120 20.732562 31.090869 - H 0.905054 21.758629 31.558679 - H 1.982301 18.438618 33.593475 - H 0.943858 17.391455 33.251450 - H 10.362123 4.841554 40.322064 - H 10.534362 4.195281 38.963919 - H 12.290429 3.454543 27.913541 - H 10.965932 2.728446 28.015457 - H 8.972162 3.750217 25.789593 - H 10.457278 3.656523 26.068064 - H 8.030501 46.035351 49.465159 - H 7.438675 45.992704 48.072385 - H 9.968223 12.516475 26.436800 - H 9.909267 12.516158 27.949552 - H 22.366689 3.271483 42.445476 - H 23.528470 3.364670 43.411641 - H 7.134502 0.003321 0.472817 - H 7.955766 0.432288 1.670067 - H 5.507216 6.324621 23.593825 - H 5.759105 7.816124 23.531662 - H 7.968056 48.001727 48.469173 - H 8.643213 49.348229 48.317550 - H 9.659455 7.354111 34.871552 - H 10.389432 6.747438 36.050949 - H 19.847406 45.684483 35.777734 - H 20.805810 45.668377 36.949527 - H 21.936876 17.684108 36.134890 - H 20.652528 16.980018 36.517775 - H 20.802261 3.390049 31.173712 - H 20.524750 1.990778 31.680588 - H 20.731741 16.726097 40.559589 - H 22.005790 16.324138 39.847464 - H 25.358265 -0.524445 38.893455 - H 24.886673 0.405790 37.796113 - H 7.603929 20.120015 16.260667 - H 6.261354 20.043149 16.955994 - H 1.366075 8.639304 44.504680 - H 0.577834 9.843973 44.973022 - H 2.089185 11.035681 34.641002 - H 0.975527 10.064150 34.312689 - H 8.360708 1.521988 38.091229 - H 9.000453 2.876277 38.311504 - H 18.386138 0.495480 41.155621 - H 16.939163 0.056737 41.230878 - H 48.651402 5.776415 39.737112 - H 48.375055 5.314791 38.322039 - H 7.718124 26.672977 46.551526 - H 8.922815 25.761827 46.653597 - H 21.621320 20.707702 23.694073 - H 22.866893 21.475147 24.083268 - H 7.723650 14.554533 33.487151 - H 8.151140 15.363203 34.693468 - H 3.864559 4.732907 36.117094 - H 3.717075 5.431594 34.782185 - H 14.840228 12.941622 45.070230 - H 15.279386 12.086798 46.239979 - H 3.363670 18.729958 46.050106 - H 1.936923 18.543056 46.520589 - H 19.233907 17.865776 42.271356 - H 20.690263 18.025048 42.652872 - H 2.109788 20.970866 24.831413 - H 2.144657 22.143240 25.788606 - H 16.554123 0.400059 38.269941 - H 15.603731 1.474660 37.786326 - H 19.919737 20.628458 46.502242 - H 19.603451 19.205256 46.094374 - H 19.892783 4.925535 34.173189 - H 19.146128 4.009346 35.119232 - H 23.731008 4.872025 -0.761018 - H 24.634313 5.516876 0.268595 - H 19.606150 46.033899 39.416551 - H 18.480205 45.950503 38.407994 - H 11.075990 9.577727 27.153546 - H 12.242988 10.331677 27.754854 - H 20.585937 23.042757 24.147934 - H 21.417915 23.611774 23.018364 - H 18.616440 17.042433 30.353649 - H 18.250877 16.022407 31.410912 - H 17.693808 7.556095 33.249371 - H 17.559566 7.336936 31.757445 - H 20.106097 49.452749 39.658512 - H 19.104351 48.319155 39.716498 - H 22.414289 9.258686 49.251932 - H 21.348021 8.235253 48.923979 - H 18.405189 5.099063 30.922279 - H 17.396135 5.648215 29.936308 - H 0.688275 16.452483 31.106224 - H 0.894260 15.038366 31.605963 - H 9.907181 15.524834 41.238905 - H 8.854805 16.116202 42.152516 - H 3.962462 6.488551 39.562034 - H 3.460065 5.927456 40.875299 - H 10.046284 0.529950 0.307816 - H 11.038285 1.236068 1.207386 - H 4.426762 13.971278 47.143334 - H 5.158805 15.266641 47.422697 - H 1.486601 11.335501 0.677236 - H 2.474542 10.561062 -0.168998 - H 20.616517 45.125246 41.420125 - H 19.428722 44.225331 41.153306 - H 16.330612 16.689844 47.510819 - H 17.674681 17.380204 47.417131 - H 5.029645 27.554963 23.866164 - H 4.884832 28.710306 24.833689 - H 25.093382 3.341646 38.072283 - H 25.865353 2.617600 39.154740 - H 9.337521 13.196137 39.134732 - H 8.492792 11.942401 39.054270 - H 3.472928 5.349591 48.385881 - H 4.516067 4.581443 49.169274 - H 11.250839 21.625126 44.704865 - H 11.698777 21.316827 46.117734 - H 11.210561 14.129256 25.555998 - H 11.327648 15.459066 24.841999 - H 10.066968 9.489325 29.097676 - H 8.607962 9.808872 29.344832 - H 25.327004 9.609952 43.408978 - H 24.252333 9.641812 42.343163 - H 47.605347 2.822351 44.170300 - H 47.317246 1.834310 43.060044 - H 3.848765 10.494909 38.711940 - H 5.345790 10.283942 38.632547 - H 4.674489 18.783412 25.977864 - H 3.401512 19.588840 25.827165 - H 6.718714 7.960754 37.894651 - H 7.187218 9.369185 37.596787 - H 17.654545 25.196347 42.247096 - H 17.017391 26.543274 41.979297 - H 1.054932 16.467906 38.208309 - H 0.963518 15.127916 38.906854 - H 24.403303 44.298206 41.178086 - H 24.437105 45.691145 40.586079 - H 47.096873 8.586397 44.240165 - H 48.272272 8.607934 43.286295 - H 21.702386 4.680439 27.315788 - H 20.831964 5.665282 26.564559 - H 3.673207 2.963182 39.075224 - H 4.458568 3.320194 37.831180 - H 7.770002 8.255097 34.292943 - H 8.898876 8.948072 33.559919 - H 21.887914 13.665694 44.344988 - H 21.104811 12.405625 44.043541 - H 23.268696 9.652715 29.871892 - H 22.958296 11.120940 30.071549 - H 4.377835 7.477725 44.503157 - H 4.730874 8.476845 43.421946 - H 20.139572 22.024762 33.616294 - H 20.258988 20.541933 33.897099 - H 20.706868 21.191063 0.816395 - H 19.369712 20.584110 1.184522 - H 4.188406 48.634148 46.122273 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39.495508 - H 1.234163 10.541177 39.206593 - H 9.434945 19.928069 27.301790 - H 9.368779 20.668324 28.620706 - H 17.338804 12.767319 37.294344 - H 18.082651 12.169978 38.469832 - H 8.611926 7.711540 4.686701 - H 8.215302 8.904674 3.843484 - H 49.725375 5.482834 23.221816 - H 50.257636 6.895520 23.108193 - H 17.310140 24.982148 36.645857 - H 17.981712 23.678407 36.270164 - H 7.888260 2.460698 32.690128 - H 7.406196 3.415518 31.618761 - H 28.549432 15.102776 45.268502 - H 27.565174 14.685732 44.196491 - H 13.320822 12.637804 24.842946 - H 13.598499 14.120693 24.968770 - H 23.516549 3.093512 25.385788 - H 22.970446 3.214199 23.978983 - H 5.945424 30.287334 43.356224 - H 5.450685 31.053150 42.147649 - H 1.693556 3.643179 40.677842 - H 1.193866 2.631433 41.687086 - H 20.568276 6.908482 34.356616 - H 21.884152 6.187330 34.557373 - H 26.575926 18.798675 35.130272 - H 25.486784 18.632630 34.091959 - H 3.329464 24.709975 40.524998 - H 1.850658 24.446327 40.713463 - H 6.820403 12.479557 44.152653 - H 6.363793 12.849695 42.757518 - H 23.648184 17.935687 40.223798 - H 24.242465 16.724172 39.537537 - H 4.975863 23.034767 44.186728 - H 3.668562 22.812219 43.456431 - H 12.700336 19.627516 46.859851 - H 13.627011 20.633613 47.508646 - H 28.960883 11.140776 18.582016 - H 27.869392 10.986476 19.619674 - H 3.200096 0.998913 45.058824 - H 3.189053 -0.011361 43.931384 - H 23.777569 23.091542 35.319061 - H 23.004998 24.336654 35.699488 - H 23.479900 7.933585 43.909314 - H 24.126765 6.682003 43.355235 - H 4.558794 18.676544 34.887193 - H 4.965513 19.903529 34.099169 - H 6.759620 16.809130 20.961948 - H 5.470313 16.981863 21.736381 - H 23.620042 27.019565 35.117550 - H 24.971994 26.340414 35.171178 - H 14.162152 5.412326 45.278718 - H 13.802603 4.107896 44.599687 - H 10.671000 45.739407 42.428442 - H 10.847039 47.038887 43.184919 - H 25.089484 24.815080 42.710889 - H 25.603924 25.229845 41.348826 - H 18.137109 11.603932 31.246348 - H 19.415631 12.399190 31.403957 - H 11.440709 18.579260 26.531570 - H 11.453352 20.017894 26.060331 - H 19.946740 6.485211 1.057747 - H 18.628372 6.308039 0.334967 - H 11.382717 11.896080 39.519192 - H 12.059491 10.565611 39.771631 - H 9.293917 21.309642 31.775631 - H 8.707834 21.416269 33.167404 - H 25.086331 -0.334071 35.624709 - H 23.649642 -0.306241 36.101202 - H 21.000683 17.273769 46.695409 - H 20.060693 16.848689 45.587429 - H 17.386557 16.227188 41.757421 - H 18.288473 15.048876 41.457380 - H 43.049042 6.205484 26.262943 - H 43.673898 5.982244 24.902203 - H 15.823569 2.805062 34.164161 - H 14.490633 3.075697 34.828942 - H 5.388864 21.486892 24.435697 - H 4.310151 21.405196 25.494752 - H 15.704255 11.932457 23.722195 - H 15.941180 13.246741 23.009160 - H 18.208197 3.019469 26.601352 - H 18.674556 4.144808 25.702453 - H 22.472763 6.178092 40.967850 - H 22.382476 7.012670 42.227700 - H 7.297361 17.476597 29.807400 - H 6.041213 16.770793 29.342826 - H 7.899073 6.535158 27.529571 - H 6.935862 5.387337 27.313642 - H 47.558461 16.110392 47.980609 - H 46.673585 16.305339 46.767808 - H 8.280699 21.598478 41.270094 - H 8.507071 20.347326 40.448348 - H 13.037606 17.324404 38.728436 - H 13.132454 18.460018 37.731802 - H 21.752400 5.718973 44.703846 - H 22.011842 4.233389 44.571092 - H 7.801682 8.210297 30.006040 - H 6.746592 7.170393 29.694145 - H 49.362904 13.692108 35.975726 - H 49.051395 15.003904 35.287214 - H 3.146241 4.919847 45.294209 - H 4.527083 5.282702 45.797702 - H 47.943053 4.851494 1.875405 - H 49.008797 3.833790 2.222344 - H 13.939071 9.535688 44.819188 - H 14.652489 10.864782 44.690967 - H 5.457468 22.686949 22.297473 - H 5.588956 21.316218 21.668425 - H 47.121391 16.151917 35.412050 - H 48.392516 16.798665 35.919844 - H 18.600631 20.061093 38.893079 - H 17.308336 20.845898 38.970225 - H 21.121975 13.627751 35.289246 - H 20.441968 14.365346 36.423018 - H 13.830902 13.424346 40.551299 - H 12.671185 13.369218 41.522851 - H 17.920949 19.885810 35.563912 - H 17.849791 20.498468 36.946475 - H 11.031481 14.974373 38.698825 - H 11.541012 14.164901 39.872293 - H 27.642589 16.939632 40.641576 - H 28.227707 17.632293 41.853909 - H 23.201713 12.395583 34.809493 - H 23.161005 13.907081 34.734577 - H 4.720358 10.637362 21.082409 - H 4.171272 9.729081 20.002860 - H 15.163485 17.706543 33.223681 - H 13.667860 17.929032 33.149512 - H 14.780572 49.046121 44.480875 - H 13.335974 48.753113 44.135653 - H 5.811733 13.540312 37.044097 - H 4.580951 14.371795 36.751338 - H 4.722233 13.725282 39.023172 - H 4.535041 12.318422 39.550051 - H 12.607631 20.485359 33.130670 - H 11.604899 19.386233 33.410573 - H 3.486907 16.658659 33.569051 - H 3.910472 16.340821 34.987313 - H 1.066585 20.045190 40.386186 - H 2.423609 20.713926 40.329840 - H 14.525213 9.169075 41.279999 - H 14.654268 9.494043 42.752968 - H 24.890201 1.437216 40.662023 - H 25.453323 0.500367 41.709450 - H 0.734254 7.614394 34.579699 - H 0.972965 8.020738 36.018378 - H 10.040199 47.744054 45.244208 - H 10.764961 48.754505 44.380725 - H 5.872568 7.509435 26.998268 - H 4.553652 7.528708 26.255311 - H 23.219545 47.715007 33.387131 - H 22.571960 46.348528 33.459699 - H 46.953561 5.119738 25.808954 - H 46.566641 3.883767 26.592895 - H 15.165063 18.820534 28.173861 - H 13.873708 18.696120 28.954128 - H 5.083427 16.586775 27.483698 - H 4.026816 16.249584 28.514120 - H 8.896151 19.465331 37.769781 - H 9.941708 18.509380 37.236055 - H 24.025577 10.951506 26.392011 - H 23.543856 10.779026 27.816823 - H 19.752851 28.199497 36.700672 - H 19.185484 27.075240 37.540932 - H 40.748668 10.712016 3.341476 - H 40.693467 11.309979 1.951768 - H 14.358315 4.728938 38.201173 - H 14.224291 5.672906 37.025223 - H 19.813121 13.465254 33.677030 - H 19.340052 14.066187 32.370515 - H 7.632653 7.198881 0.887532 - H 7.036456 7.367748 -0.493746 - H 25.841124 30.683055 36.536071 - H 24.895833 30.601813 37.715784 - H 8.597849 14.678637 37.512666 - H 8.600596 15.846015 38.476572 - H 43.362611 5.876911 29.064270 - H 42.162531 5.103158 28.561270 - H 16.676239 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3.518053 36.231910 - H 47.509589 3.082356 35.104810 - H 4.586154 10.102270 35.074264 - H 5.015476 8.773343 35.658669 - H 4.845235 23.371593 38.002705 - H 5.562499 23.563184 39.322068 - H 21.860161 8.152886 40.219193 - H 21.627418 9.636566 40.028353 - H 25.805535 0.650663 31.836160 - H 25.054305 -0.405965 32.617879 - H 49.157975 19.745942 31.278192 - H 49.913257 18.466667 30.986817 - H 16.315647 48.432981 30.806808 - H 16.853454 47.256927 31.593928 - H 26.342320 5.286238 35.855781 - H 26.552994 6.727857 36.267176 - H 16.938058 20.831243 47.634617 - H 17.845936 19.628002 47.493678 - H 9.697333 23.592184 19.201353 - H 10.606022 24.746509 18.835684 - H 21.845160 3.126751 2.176507 - H 20.981342 2.689473 1.012676 - H 16.363978 2.961712 21.831670 - H 15.816953 1.637708 21.342107 - H 46.369108 8.722062 46.421693 - H 47.221274 9.960112 46.603186 - H 20.114483 16.432623 26.369526 - H 18.682168 16.910264 26.480106 - H 25.169854 14.080998 33.734270 - H 24.296889 15.281227 33.435480 - H 20.001528 24.891424 32.533414 - H 19.366740 24.974647 33.905279 - H 48.471727 7.126444 46.000719 - H 49.798038 7.809458 46.258181 - H 2.169830 24.862316 38.434009 - H 1.450628 23.878814 37.535472 - H 0.631052 9.242600 49.244613 - H -0.353378 9.404394 48.105923 - H 6.101315 14.632778 32.008545 - H 6.747562 15.865800 31.413635 - H 5.320065 5.093906 3.125328 - H 6.667500 4.697051 2.560689 - H 12.682682 2.208559 39.794922 - H 14.144897 2.587493 39.693772 - H 4.200953 21.717913 39.729285 - H 3.966976 20.298688 39.257111 - H 16.961576 47.721304 37.068325 - H 16.276623 48.904078 36.417341 - H 10.676659 16.849068 30.261520 - H 10.426081 17.241785 28.821076 - H 14.265185 49.862678 48.735097 - H 13.554712 48.564641 48.415374 - H 11.650918 11.406465 45.157921 - H 11.180172 11.172600 46.577640 - H 16.450447 14.669924 36.015135 - H 14.952839 14.448503 36.021207 - H 18.293702 5.288463 42.729615 - H 16.913508 5.721138 43.176550 - H 7.398843 1.431543 45.612474 - H 8.053546 2.676392 46.172482 - H 14.424153 17.257382 44.443102 - H 13.102884 17.172553 43.708971 - H 7.145804 48.094501 30.260105 - H 6.731053 47.518883 28.922742 - H 6.705610 5.642201 21.663509 - H 7.738181 5.602253 22.769899 - H 13.636998 14.136453 46.979459 - H 14.374687 13.445056 48.106260 - H 26.649621 8.183541 27.897037 - H 27.099024 7.123129 28.879614 - H 12.924093 8.175507 28.947646 - H 13.609997 8.505235 27.638940 - H 48.855120 12.448991 31.543293 - H 47.471666 11.834342 31.530775 - H 13.446438 16.382465 36.540346 - H 13.210942 16.071336 35.077597 - H 0.748013 14.434086 29.508916 - H 0.840602 13.510807 28.312723 - H 13.569375 15.062069 45.063065 - H 12.999604 13.758868 44.544487 - H 17.483021 29.158497 44.867498 - H 16.212239 29.969349 45.007231 - H 7.401586 25.410302 40.790110 - H 7.229357 23.909749 40.687294 - H 15.178693 4.265296 32.255734 - H 16.621783 4.644559 32.511758 - H 7.179339 26.212079 32.059247 - H 7.244817 25.851255 30.590434 - H 18.051212 14.943427 29.607100 - H 17.912796 13.438133 29.524475 - H 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19.214479 15.602359 5.599954 - H 18.237372 15.906913 4.484426 - H 9.005869 16.714407 27.244949 - H 10.156584 15.776101 26.949426 - H 19.089109 9.591920 42.925242 - H 19.779358 8.306062 42.522722 - H 6.125005 15.259085 11.125719 - H 6.822320 15.401808 9.789576 - H 19.842302 7.634040 47.250951 - H 19.984234 6.193348 47.693850 - H 23.943549 5.295887 31.878252 - H 24.206373 4.089440 32.754212 - H 3.453416 21.759529 1.375511 - H 2.799459 21.351676 0.072479 - H 2.443799 7.759168 43.035688 - H 1.674691 7.704099 41.732869 - H 11.650030 10.858669 37.590832 - H 12.442919 10.265363 36.445751 - H 16.698890 22.862322 48.466776 - H 17.415160 22.830461 47.133420 - H 22.539152 3.497522 29.299392 - H 24.030648 3.262093 29.408524 - H 18.272777 43.315419 31.830091 - H 17.069958 44.176736 32.151425 - H 17.351099 19.180039 30.432659 - H 17.458732 18.522059 29.073478 - H 0.996368 20.225090 37.785040 - H 2.406451 19.933992 37.317257 - H 6.510254 26.272241 42.535481 - H 6.716830 25.107146 43.479820 - H 15.708623 20.714197 22.533226 - H 15.723835 21.193946 23.969020 - H 4.215096 4.261138 41.949671 - H 2.908086 4.699080 42.575631 - H 11.045487 5.816685 29.522020 - H 10.277162 6.995847 30.079825 - H 27.730060 2.133038 48.800590 - H 26.491768 2.626075 49.518533 - H 21.709731 15.264654 33.246895 - H 22.127998 15.918870 34.546491 - H 15.651601 4.526183 20.225668 - H 15.186620 4.862576 21.626570 - H 15.028054 14.436918 1.136750 - H 15.178818 15.936002 0.988714 - H 26.542945 19.862211 29.172309 - H 27.499772 19.966612 28.003772 - H 15.767169 23.966386 42.937849 - H 16.081299 23.312970 41.608840 - H 14.078313 10.317623 39.544870 - H 14.207217 8.942995 38.923842 - H 4.455170 8.562686 47.966831 - H 5.035310 7.506125 47.050855 - H 20.797648 5.535919 28.766629 - H 20.063361 6.698596 29.399795 - H 14.607154 10.835480 36.967358 - H 14.542235 10.705133 35.460477 - H 4.693219 2.345308 29.601165 - H 3.538235 2.909611 28.801497 - H 47.560237 12.059940 45.758263 - H 47.894676 11.802118 47.212077 - H 19.786776 12.530962 46.708208 - H 18.444432 12.713745 47.383927 - H 12.610880 19.230627 31.078040 - H 11.924401 18.793145 29.801619 - H 1.952989 5.282790 31.493616 - H 1.219683 4.017072 31.103598 - H 21.513362 13.000744 31.795332 - H 22.560791 13.646993 30.913771 - H 19.580933 8.775442 30.132171 - H 18.431719 8.260118 29.292145 - H 12.154747 49.527900 34.832484 - H 11.514968 48.786901 35.987257 - H 16.035218 4.449566 35.536386 - H 16.930370 4.759174 36.717378 - H 8.108415 1.201994 41.397279 - H 8.726338 0.007460 40.702186 - H 1.732871 5.907655 43.492509 - H 1.046552 4.616322 43.884071 - H 15.618047 3.741144 40.551056 - H 16.189351 3.898668 39.157968 - H 26.202119 32.712403 39.135564 - H 25.184237 31.807027 39.795948 - H 14.783319 14.569404 30.965801 - H 15.540100 13.277288 30.743065 - H 1.240908 30.907267 27.082629 - H 2.566274 31.606061 26.865861 - H 18.848259 15.004790 45.915392 - H 19.916677 14.708365 44.884611 - H 21.738062 22.109891 29.341170 - H 21.606808 20.829030 28.544890 - H 11.034865 4.019203 46.000013 - H 11.415940 4.808165 44.765422 - H 49.771006 48.592345 43.039483 - H 49.040810 47.313146 43.389280 - H 11.077965 3.705809 32.488779 - H 10.319972 2.395456 32.506607 - H 12.447245 1.828480 32.583008 - H 13.852344 1.296769 32.396257 - H 2.156466 14.331638 45.184321 - H 1.559125 14.250298 46.573012 - H 2.495446 6.781753 47.280393 - H 1.568662 7.752417 47.980947 - H 20.848497 9.300895 34.530914 - H 20.835371 10.645831 33.836026 - H 4.551897 8.373399 32.824200 - H 3.602327 8.259988 33.997806 - H 17.634451 10.473936 44.943138 - H 18.267099 11.830477 44.716317 - H 10.944961 7.618966 37.893015 - H 11.794162 6.375115 37.739430 - H 24.404769 10.229400 24.684184 - H 24.908626 8.802342 24.645100 - H 12.210442 47.550810 46.464769 - H 13.639974 48.044107 46.394125 - H 48.528882 5.070221 41.987719 - H 48.960077 4.068168 40.938026 - H 5.460832 0.690109 44.625572 - H 6.468671 1.241851 43.639805 - H 6.054292 17.349006 33.783575 - H 7.278126 16.668114 33.208674 - H 0.024675 13.993612 41.140605 - H 1.167586 13.908911 42.129784 - H 13.908793 11.810554 27.897057 - H 12.812651 12.360462 27.009380 - H 42.465519 13.539077 -0.134246 - H 42.950133 12.110670 -0.005027 - H 20.878789 10.739849 48.007423 - H 21.864433 11.245054 46.975353 - H 2.598011 48.208987 28.902562 - H 1.964339 49.314908 28.085681 - H 24.842829 9.684410 48.260852 - H 24.223085 10.202038 49.541428 - H 11.242804 16.470931 39.677073 - H 10.620672 17.846805 39.568364 - H 20.211865 6.527680 42.133011 - H 19.298140 6.219450 40.965965 - H 23.150646 23.955086 48.635259 - H 23.247635 24.601614 47.269795 - H 3.531680 15.058774 31.993631 - H 2.439106 14.538244 32.903151 - H 28.422893 19.076881 36.294488 - H 27.364511 19.605313 37.239201 - H 6.574086 6.726989 35.499391 - H 5.175712 6.760066 36.078486 - H 3.340172 9.275400 37.025530 - H 2.497051 8.478030 37.997765 - H 6.481326 48.811426 41.466347 - H 6.491247 47.299396 41.391763 - H 17.893486 4.911732 27.877442 - H 17.734900 6.417049 27.849789 - H 9.184762 -0.322010 27.382033 - H 7.998642 0.184735 28.174639 - H 18.053616 11.917070 40.895884 - H 18.879169 13.154176 40.613174 - H 2.258503 12.615705 30.180176 - H 2.639082 11.300734 30.826633 - H 16.684596 3.518962 42.419070 - H 16.895147 2.191040 41.723235 - H 6.718024 5.317513 41.833010 - H 5.655629 5.012891 40.798401 - H 3.540915 14.062018 42.569241 - H 3.530047 13.539181 41.148530 - H 5.331189 23.281569 35.733520 - H 6.708520 23.406696 36.349312 - H 2.359209 6.599349 36.788264 - H 1.126486 6.361882 37.634372 - H 9.212173 18.152123 47.981240 - H 9.602918 16.771858 48.465061 - H 9.137566 5.409100 44.729054 - H 9.063017 6.830957 45.243506 - H 13.996162 7.923208 46.607829 - H 14.620013 7.330471 45.362290 - H 18.714450 11.096149 36.229846 - H 19.528787 12.220057 35.625212 - H 19.095956 4.283136 46.740668 - H 20.593625 4.369761 46.537249 - H 23.062946 0.552271 39.388147 - H 22.696004 -0.159807 40.672745 - H 9.565496 0.602766 43.922751 - H 9.905141 1.712665 44.894687 - H 46.958461 9.570696 31.254778 - H 47.754408 8.349799 30.845175 - H 21.687825 5.207202 32.546267 - H 21.511058 5.301825 31.045702 - H 12.050679 13.740569 33.743365 - H 13.218660 13.983686 32.811373 - H 9.518956 10.334922 25.781082 - H 10.820414 9.854842 25.174761 - H 17.060667 11.254341 42.747191 - H 16.268273 10.504367 41.697646 - H 1.253398 18.067706 36.827532 - H 1.156371 17.191684 35.596652 - H 16.359131 23.072801 0.979427 - H 15.841152 24.292555 0.247448 - H 3.698969 11.075633 47.681024 - H 4.171169 12.017204 48.768390 - H 12.022825 12.980063 36.559617 - H 12.838291 14.232661 36.800261 - H 2.987821 7.632201 -0.148198 - H 3.740185 6.741727 0.817669 - H 26.142030 21.878766 43.040337 - H 25.428257 22.037574 44.365932 - H 3.537424 4.993139 26.353597 - H 4.952201 4.542688 26.057971 - H 48.139350 21.300279 35.252586 - H 47.314906 20.036250 35.132514 - H 3.458807 12.173498 45.781753 - H 4.422316 12.887428 44.857713 - H 8.743819 7.357145 38.450810 - H 9.035749 5.939552 38.894773 - H 4.569379 14.229289 30.244916 - H 4.513013 13.195546 31.349494 - H 14.768280 6.989342 40.178495 - H 14.137990 5.650951 39.857033 - H 49.152282 5.888651 32.698759 - H 48.097814 5.243378 33.572610 - H 6.360177 24.772181 33.599738 - H 7.872631 24.763547 33.665341 - H 8.507132 9.527956 36.048790 - H 9.517439 10.411661 36.748962 - H 7.495835 13.163569 35.306859 - H 7.499931 12.210563 36.483149 - H 7.630568 3.619703 29.098203 - H 8.786763 2.824299 29.666042 - H 23.452368 18.120706 37.689718 - H 24.203990 17.674197 36.453761 - H -0.075721 1.697140 43.632531 - H 1.063269 2.216547 44.483892 - H 6.793656 16.485831 25.837183 - H 5.905829 15.964933 24.727082 - H 13.807406 12.653939 38.319161 - H 15.180582 12.402194 38.904745 - H 7.261600 10.691461 4.265889 - H 6.610365 10.403447 2.929911 - H 21.956596 13.798177 39.816788 - H 22.056868 12.292134 39.933734 - H 4.483015 20.600873 31.554411 - H 3.733779 19.858070 30.468693 - H 14.596861 7.612343 33.624769 - H 15.333828 8.092613 32.392651 - H 17.302708 49.424031 43.825838 - H 16.856835 48.287939 44.721599 - H 5.863245 5.424556 43.414873 - H 6.690314 6.168971 44.441370 - H 1.808160 23.699001 31.810499 - H 1.887061 25.036952 31.106541 - H 22.169157 1.816212 44.316374 - H 22.452619 0.369669 44.661421 - H 14.339956 2.226344 30.295240 - H 15.782819 1.862400 30.573783 - H 18.430763 3.136970 36.672349 - H 17.323523 2.566713 37.533002 - H 22.661047 22.145443 42.344029 - H 23.617244 21.903260 43.492476 - H 26.282908 14.491629 30.604538 - H 26.136818 15.989416 30.769430 - H 13.700972 46.989988 16.463508 - H 12.199388 46.963220 16.272658 - H 12.274083 41.657755 9.165193 - H 12.181204 40.182555 9.492387 - H 22.839299 35.881813 18.538483 - H 22.823514 34.556852 17.806278 - H 10.041711 43.520778 15.208994 - H 9.791903 43.284008 13.734738 - H 5.732824 42.517388 20.733263 - H 5.765616 43.935805 21.261387 - H 4.092461 43.781169 1.875632 - H 3.300647 42.509635 2.095010 - H 20.745136 34.965887 6.764967 - H 20.251077 33.705964 7.443491 - H 7.155084 31.240925 21.272771 - H 6.625679 32.564757 20.763758 - H 16.276122 34.350116 3.154182 - H 16.572963 35.457038 2.164989 - H 22.365006 24.125229 18.850985 - H 21.524175 23.677359 20.027552 - H 14.570414 38.033178 49.549335 - H 15.807159 37.219246 49.233310 - H 21.598459 42.793056 14.108078 - H 20.822344 44.089010 14.007866 - H 11.737008 38.437121 0.736372 - H 12.003825 39.016184 2.109467 - H 13.988180 42.926578 15.153931 - H 13.046693 43.553779 14.147891 - H 17.163039 45.216341 16.614227 - H 17.899444 45.934429 17.725061 - H 3.851080 46.578760 7.389050 - H 5.248136 46.205296 6.941105 - H 9.875494 44.228176 4.390290 - H 8.606225 44.728398 5.046514 - H 21.196631 48.543690 21.582269 - H 20.717050 47.426213 22.484013 - H 9.661027 22.433305 22.516197 - H 10.846235 22.380116 21.575800 - H 2.865232 30.206906 6.062676 - H 3.516530 30.735974 4.802599 - H 13.989930 40.648303 10.575015 - H 15.005770 39.941299 11.446857 - H 22.280014 40.589337 8.598374 - H 23.373351 40.190811 7.630032 - H 2.764997 47.974026 14.934965 - H 3.816479 47.183605 15.684309 - H 3.198447 42.564746 14.203134 - H 2.125969 43.222915 15.044857 - H 8.901460 34.188118 12.436784 - H 9.195630 32.768413 12.001127 - H 15.035128 28.333419 7.641073 - H 15.438218 29.156902 6.436378 - H 2.885574 4.163945 24.062970 - H 3.060719 5.664764 24.156579 - H 17.201378 38.612957 22.285340 - H 17.290131 39.017241 23.741558 - H 22.814702 1.497218 22.289299 - H 23.180895 0.729085 23.541405 - H 20.150178 30.717194 13.277891 - H 19.779391 31.923818 12.442147 - H 10.603824 50.056832 7.621290 - H 10.771980 48.746127 6.882595 - H 12.245837 41.371391 47.516828 - H 13.705788 41.505839 47.894139 - H 7.917745 32.991643 22.769349 - H 8.072080 34.278569 23.551588 - H 26.534467 33.106052 3.370640 - H 25.173302 32.687477 2.856909 - H 7.406624 31.570547 3.795806 - H 7.958415 30.163499 3.708416 - H 21.896543 40.990324 1.189907 - H 23.360144 40.640526 1.024348 - H 23.744144 30.997288 7.764815 - H 24.307791 29.666651 8.216040 - H 25.158627 1.147472 1.198445 - H 24.731746 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31.983025 18.013697 - H 13.931035 47.061497 22.064756 - H 14.546766 47.456575 23.390155 - H 1.046076 1.750015 7.999425 - H 0.768729 0.517555 7.165148 - H 12.033382 41.187138 14.281711 - H 11.364292 40.053217 13.534425 - H 5.222304 35.049547 17.953179 - H 6.184497 34.825048 16.806148 - H 8.570118 21.501788 1.540004 - H 8.216305 20.919243 2.891800 - H 13.347736 32.285018 5.107786 - H 13.254840 32.378884 6.615916 - H 7.788836 27.202162 26.472369 - H 8.766510 26.793992 25.390960 - H 15.575370 40.851641 5.209708 - H 16.807483 40.135454 5.720460 - H 14.657901 26.486246 22.371667 - H 14.767235 26.696388 20.876414 - H 15.209134 27.890315 18.932192 - H 16.270411 26.930559 19.426616 - H 4.806118 29.599734 3.228370 - H 5.337098 30.989050 2.945960 - H 8.774627 24.541314 21.601823 - H 9.433808 25.900956 21.508286 - H 11.057531 27.687440 19.207013 - H 11.573754 27.275584 17.844742 - H 22.949707 25.323368 11.295766 - H 22.747932 24.861601 12.723335 - H 13.549626 42.481346 16.840893 - H 13.157754 41.506991 17.931289 - H 19.031015 32.515106 1.956616 - H 20.519838 32.373900 1.721327 - H 14.658103 44.419418 17.678033 - H 15.852446 43.598207 17.240938 - H 18.674168 26.775887 21.213573 - H 19.115182 28.035926 21.927509 - H 8.292177 48.581698 8.022547 - H 7.305417 48.241336 6.926029 - H 5.979593 39.823238 20.119197 - H 6.121171 38.480938 19.433571 - H 6.803829 33.613705 5.011235 - H 7.913405 33.739858 3.989070 - H 5.075739 29.089183 11.140507 - H 5.711663 28.615316 9.850955 - H 20.723731 23.457668 15.385011 - H 20.748329 24.363030 14.171911 - H 10.985412 35.556843 19.426784 - H 11.794678 34.502943 20.152234 - H 2.612499 2.605128 12.608633 - H 1.963373 3.659537 13.479698 - H 16.509710 45.969519 9.206065 - H 15.919666 47.341807 9.452174 - H 14.021308 36.277241 15.636802 - H 15.385652 35.632262 15.757056 - H 0.837081 25.353795 11.979301 - H 0.894180 26.866576 11.990607 - H 11.157997 38.761697 24.920549 - H 11.051278 38.169683 23.531295 - H 5.090416 48.265251 27.482092 - H 6.096776 48.157121 26.356284 - H 22.219148 41.183688 21.790327 - H 21.492355 42.351745 21.158416 - H 7.728358 49.714954 5.111605 - H 6.458316 48.962921 4.774954 - H 12.111996 31.324076 18.322850 - H 13.124389 32.440207 18.177228 - H 19.756083 45.916563 19.508415 - H 18.392746 46.447982 19.896745 - H 17.625400 27.666069 7.266095 - H 19.021508 27.326829 6.788923 - H 20.026308 24.902937 26.489389 - H 21.065768 25.139265 25.414416 - H 23.442689 35.751818 8.126045 - H 24.390980 35.522752 9.283700 - H 12.864194 37.818057 6.895747 - H 14.056047 37.125692 7.521856 - H 15.211153 47.462148 4.811867 - H 15.201975 46.181768 4.004131 - H 23.237678 34.146610 4.541436 - H 23.248091 35.473191 3.812075 - H 18.026934 30.000249 4.719090 - H 17.887527 31.445074 5.149138 - H 16.253423 20.862975 17.809054 - H 16.601875 21.910383 18.845110 - H 16.672286 28.368553 23.922576 - H 17.973119 29.101503 23.672552 - H 15.657606 27.354886 14.912336 - H 15.861525 25.860466 14.781873 - H 5.881336 34.681086 14.324143 - H 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H 14.669239 47.842300 12.531451 - H 14.765093 44.063141 27.763685 - H 15.269069 45.362284 28.355404 - H 2.874813 24.402417 28.889380 - H 2.035193 25.643085 28.671030 - H 16.641067 43.336074 13.423617 - H 17.454915 44.384697 12.695650 - H 49.768729 37.970725 22.840188 - H 49.231649 38.721978 21.640580 - H 11.713196 1.240524 4.625983 - H 11.035922 2.008417 5.741122 - H 12.826039 49.462906 5.663095 - H 13.719866 48.674755 6.596791 - H 2.219442 40.620189 11.352892 - H 3.552223 40.235942 10.746307 - H 8.979914 38.776253 3.086334 - H 9.993749 38.421181 2.019583 - H 20.678226 44.067942 17.447659 - H 20.095124 43.754369 16.086204 - H 9.728558 29.235371 9.077658 - H 10.237557 30.621979 8.745795 - H 42.310498 35.254377 14.055422 - H 42.876151 34.039159 13.351733 - H 24.608491 48.013231 23.822012 - H 23.437885 47.660216 22.929286 - H 24.222358 43.723770 9.780498 - H 25.682198 44.124292 9.799013 - H 16.245711 25.949863 17.209233 - H 17.663228 26.152503 17.700638 - H 6.742308 0.300536 13.338679 - H 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45.927782 20.046665 - H 9.383582 37.354651 9.522550 - H 8.534699 36.203578 9.026240 - H 7.111574 41.668647 12.590327 - H 7.537843 40.636316 13.612326 - H 8.242803 45.077572 9.163708 - H 8.326852 46.239992 8.197471 - H 15.451321 45.585440 12.918954 - H 16.430933 46.729632 13.070878 - H 10.365932 32.651106 23.428229 - H 11.201291 32.617644 24.690351 - H 3.776897 41.390408 48.648238 - H 3.878519 42.656141 49.472549 - H 15.590404 40.846601 13.524297 - H 14.319715 40.057115 13.756585 - H 9.141157 23.900600 9.158762 - H 8.633843 22.475752 9.224609 - H 22.831512 41.060655 14.732318 - H 23.273437 42.197758 15.628752 - H 15.891583 36.156344 9.456395 - H 15.873367 35.228982 10.652875 - H 21.003872 28.192010 5.427520 - H 20.543263 29.126841 6.525621 - H 48.371827 46.688209 7.906323 - H 49.482263 47.354584 8.690396 - H 46.071740 25.039468 14.895065 - H 46.937048 23.999301 14.215955 - H 24.379658 39.601090 10.913961 - H 22.868158 39.675157 10.871787 - H 22.097548 41.871878 10.468199 - H 20.954385 40.950004 10.100474 - H 2.088933 -0.042225 10.333733 - H 0.875356 0.482774 9.596507 - H 8.556767 43.857258 21.022127 - H 9.176545 45.078217 21.667905 - H 12.525155 36.830807 25.276054 - H 13.623239 36.086603 24.546488 - H 2.088368 46.536486 8.492685 - H 2.052696 48.001885 8.114229 - H 13.489811 40.214380 19.874332 - H 14.731685 40.327642 19.015952 - H 22.467505 34.041086 2.510292 - H 22.874228 32.619569 2.185087 - H 8.971650 35.579499 20.555432 - H 8.191731 35.351875 19.278009 - H 25.562962 48.681307 11.684696 - H 25.661512 48.976495 10.203127 - H 15.970164 26.171807 25.256592 - H 16.586534 26.055592 23.878739 - H 11.013024 47.510539 10.376181 - H 10.304526 48.039823 9.147449 - H 8.360654 34.616176 43.152964 - H 8.642921 33.821036 44.409934 - H 18.519431 40.741463 9.663680 - H 18.975791 41.277690 11.003863 - H 14.351367 43.180529 22.507356 - H 13.300252 43.659550 23.485922 - H 17.121037 23.641092 23.601964 - H 15.817562 23.480557 22.848918 - H 18.252887 47.862110 14.153252 - H 19.013134 48.328911 12.930135 - H 18.411739 36.994924 0.972585 - H 18.232425 37.038673 2.475192 - H 12.651625 45.793566 6.634360 - H 13.872831 46.211758 5.843368 - H 21.959702 28.954902 18.994634 - H 22.083023 29.281174 17.521463 - H 15.701999 30.760183 19.796238 - H 14.764498 31.569190 18.925323 - H 11.592756 43.403708 7.550452 - H 12.853564 43.826264 8.274126 - H 16.020302 32.111300 14.192295 - H 15.966385 31.555123 15.599297 - H 14.081365 34.562264 20.094992 - H 14.516266 33.698768 21.259952 - H 17.572204 42.394164 18.047220 - H 18.267243 43.293764 17.047453 - H 1.368396 28.196729 4.886894 - H 2.656842 27.419651 5.054081 - H 7.507629 29.527282 14.095833 - H 7.904271 28.504350 13.052674 - H 5.862225 49.579253 2.341371 - H 5.441177 48.378930 3.162248 - H 16.288020 35.905181 7.016613 - H 16.534749 37.383681 7.228883 - H 26.290043 28.509226 1.578633 - H 27.144088 29.695787 1.185470 - H 23.897185 38.456616 16.523944 - H 23.410090 38.282230 15.101192 - H 15.763413 37.649939 2.984425 - H 14.880240 37.117514 1.876082 - H 11.178809 38.926866 48.434632 - H 12.643897 39.249975 48.637150 - H 2.659122 49.817231 19.169738 - H 2.525403 48.558000 19.999408 - H 10.074811 48.650565 20.325593 - H 11.556970 48.411145 20.519954 - H 17.808200 44.719798 21.498647 - H 17.750108 43.258249 21.889026 - H 22.212859 29.886802 10.735831 - H 23.469722 30.544536 10.207083 - H 10.263353 36.840166 4.678017 - H 9.873964 37.919182 5.665942 - H 5.625160 34.789051 7.364430 - H 5.067631 33.392979 7.543425 - H 3.439666 36.300196 26.906898 - H 3.229670 35.801526 25.492994 - H 1.375583 28.892667 23.982063 - H 1.102693 28.687212 22.507202 - H 11.848509 33.426960 26.653710 - H 12.505567 34.491146 25.800671 - H 11.728116 41.363208 1.349426 - H 12.881005 42.330562 1.513646 - H 45.064754 46.638238 11.376364 - H 44.441991 47.942841 11.825890 - H 21.837129 43.724985 12.012680 - H 21.394780 44.065094 10.605360 - H 17.840498 37.484040 13.990695 - H 18.868485 36.517851 14.539891 - H 17.221106 32.975804 16.061340 - H 18.072001 34.129637 15.574984 - H 22.232177 37.341516 4.151080 - H 21.105140 37.689859 3.202217 - H 5.274708 49.512291 16.538438 - H 6.786299 49.478956 16.461778 - H 20.288860 44.419572 21.524844 - H 21.791555 44.415807 21.708657 - H 19.805327 30.619278 7.948061 - H 18.465510 30.144245 7.427360 - H 9.792464 39.625398 46.418737 - H 10.045383 40.725473 47.427579 - H 18.479733 38.798099 7.064329 - H 17.282889 39.391273 7.776792 - H 8.137035 34.289441 17.355763 - H 8.797046 35.475886 16.685966 - H 4.424443 37.926641 12.691619 - H 5.361821 36.862916 12.160861 - H 5.598875 42.862817 16.872275 - H 4.943316 43.847708 17.816801 - H 14.272430 39.497353 15.935045 - H 13.347142 40.692755 15.852868 - H 7.345797 38.246718 10.012184 - H 6.101392 38.398778 10.860847 - H 2.529974 46.200638 17.929749 - H 2.500896 47.706626 17.777927 - H 10.162531 28.171292 20.985025 - H 11.294006 27.398837 21.629209 - H 18.406949 24.523658 8.890578 - H 18.089750 26.003778 8.867683 - H 5.628944 38.962040 7.407245 - H 5.678540 40.038415 8.470660 - H 5.596377 26.168784 16.644229 - H 5.018844 25.335022 17.768147 - H 18.834109 30.412459 47.564690 - H 18.158095 30.774226 46.259308 - H 21.875374 20.955952 10.832282 - H 21.586480 20.377621 9.463352 - H 2.418582 36.814154 11.743209 - H 2.275408 38.289355 11.434701 - H 24.221195 36.180899 49.682041 - H 25.582884 35.872175 49.096902 - H 1.090186 46.826614 6.146905 - H 0.848645 46.374520 4.722418 - H 12.349150 46.351952 23.957474 - H 10.936281 45.894179 23.663974 - H 29.088341 36.517837 3.815355 - H 28.768765 37.256581 2.533160 - H 18.480293 46.035940 10.218151 - H 18.295976 44.574719 9.867787 - H 45.701664 33.795277 25.590993 - H 46.722763 32.997996 24.807669 - H 20.760259 31.213523 24.257605 - H 19.515577 32.075206 24.244798 - H 24.816514 37.108339 4.450402 - H 24.291834 37.049309 3.031557 - H 8.623305 29.018252 25.086842 - H 9.629997 30.147254 25.148651 - H 22.427248 45.654761 5.288326 - H 21.801602 46.427498 6.429964 - H 10.643940 43.376769 17.556283 - H 11.411516 42.298703 16.821099 - H 2.909205 25.149547 5.786919 - H 2.659929 24.745292 4.349443 - H 22.397396 1.683580 13.122982 - H 23.620998 1.634211 12.232894 - H 8.928759 32.675122 25.296867 - H 9.884237 32.294320 26.407698 - H 46.277224 41.684047 22.643784 - H 47.291496 40.777760 21.979110 - H 14.934845 37.104789 47.509026 - H 15.507989 37.555700 46.182345 - H 4.030939 2.322381 17.226901 - H 2.894202 3.318315 17.138366 - H 1.804274 39.041467 6.322700 - H 1.834874 38.511068 7.740317 - H 21.183583 31.877676 8.966671 - H 21.519749 31.724964 7.498487 - H 19.032691 41.056237 13.787275 - H 19.986563 41.971264 13.049205 - H 8.994376 -0.094125 15.588097 - H 7.886174 0.374551 14.669334 - H 16.521117 20.378004 2.333980 - H 16.064336 21.363047 3.388938 - H 11.958117 30.869181 3.610839 - H 11.828642 30.558415 5.086832 - H 12.275245 37.443415 27.522436 - H 12.496587 36.469569 28.660208 - H 25.053110 27.253214 7.626554 - H 23.639913 27.777152 7.768888 - H 20.203979 35.873137 10.022422 - H 19.364308 35.561750 8.801814 - H 12.261139 25.686077 1.642450 - H 11.666119 27.003292 1.192127 - H 16.423099 36.873871 21.185134 - H 16.640395 37.848264 20.047050 - H 2.324418 32.506474 5.529455 - H 0.938225 32.842983 5.022378 - H -0.199294 26.816244 8.226309 - H 0.663780 26.301279 9.358479 - H 18.745337 27.447806 13.116724 - H 18.801979 26.557827 14.340090 - H 1.092645 34.093089 0.902356 - H 1.354430 32.620189 1.134577 - H 25.527129 36.781245 7.201549 - H 25.561596 38.289493 7.075474 - H 20.769270 39.085225 22.155188 - H 19.355412 39.197662 22.684584 - H 5.642036 43.444999 5.713726 - H 4.648120 43.797594 4.627584 - H 0.440003 47.365764 15.368877 - H 0.917105 47.587483 13.949331 - H 23.020573 31.421887 12.559406 - H 22.339483 31.194963 13.892267 - H 18.498152 32.222294 19.813302 - H 18.185408 30.762908 20.066838 - H 28.298755 33.990727 12.957544 - H 27.976022 35.453870 12.740861 - H 19.142380 40.499582 16.212505 - H 18.942668 39.492931 15.099553 - H 18.666690 28.011315 19.354649 - H 19.772144 28.069700 18.321953 - H 15.186153 42.531545 20.337351 - H 15.153570 44.034974 20.512095 - H 3.088339 38.460473 4.348603 - H 3.280094 39.787886 5.050814 - H 10.263951 45.479432 18.279825 - H 10.223818 44.892952 19.674933 - H 10.972652 38.565827 11.174809 - H 12.084253 37.737553 11.783250 - H 2.844397 4.166860 5.520401 - H 2.340889 2.745563 5.385169 - H 48.622571 2.468332 14.202909 - H 47.547399 2.671837 13.156733 - H -0.451904 45.813435 13.051068 - H 0.015310 44.699061 13.963087 - H 12.776910 34.313846 17.712291 - H 13.987921 35.218352 17.627334 - H 13.068713 34.492088 9.921524 - H 13.118885 33.460503 11.028416 - H 16.536211 44.537536 1.236282 - H 16.508798 43.024106 1.262254 - H 18.297640 42.056742 20.132564 - H 18.983581 40.947368 19.364014 - H 4.376107 30.546123 18.850736 - H 5.668762 31.086143 19.424597 - H 13.821146 31.281385 28.003021 - H 13.682343 31.651315 26.541590 - H 28.839647 27.131207 18.229588 - H 28.542782 26.259431 17.028017 - H 11.602509 33.299235 16.277574 - H 10.636859 33.884498 17.285980 - H 27.221187 42.562958 -0.016185 - H 26.346455 43.321270 0.959367 - H 2.014394 30.563579 8.952943 - H 1.431087 31.418705 10.057664 - H 9.162581 41.688564 8.226800 - H 8.203437 40.652007 7.681376 - H 7.579810 43.582564 15.895504 - H 7.107104 42.521602 14.924523 - H 27.691337 32.216639 18.111468 - H 28.226476 31.829242 19.473616 - H 17.070099 25.699119 4.441195 - H 17.702678 25.830767 5.810285 - H 47.642361 37.610108 8.009556 - H 48.923642 38.415319 8.052550 - H 23.301444 27.479655 4.241328 - H 22.376167 26.586776 3.442251 - H 22.754553 34.807890 14.568000 - H 22.191380 33.612321 13.829526 - H 18.491528 42.205963 27.450929 - H 17.873982 41.169008 26.537006 - H 12.968044 48.342017 0.886918 - H 13.771234 47.601951 1.935289 - H 20.306855 31.257022 20.723229 - H 20.779275 31.655689 22.105176 - H 18.914145 27.134441 -0.320142 - H 18.470745 28.432722 0.319983 - H 5.134714 30.775515 27.620765 - H 4.461301 30.587590 26.277972 - H 20.833772 48.012422 4.981547 - H 21.788999 48.998162 4.342991 - H 22.509246 36.783028 6.240258 - H 21.428156 37.156720 7.231971 - H 22.522668 46.667964 8.632044 - H 21.015231 46.760136 8.527011 - H 1.066212 34.508172 27.221393 - H 1.021410 33.229513 26.412123 - H 9.023149 47.049430 3.768347 - H 7.990751 47.235997 4.859788 - H 5.331846 33.793881 24.799772 - H 3.859183 33.443126 24.811165 - H 8.117288 43.012712 10.527607 - H 9.509916 43.575335 10.717179 - H 7.194470 31.969807 28.254608 - H 7.468550 30.481739 28.303893 - H 18.030981 19.608247 17.856101 - H 18.978821 18.625644 18.510308 - H 2.112731 37.784029 14.239345 - H 3.149845 38.869472 14.044144 - H 20.803991 24.499815 11.404140 - H 19.479849 24.836713 10.752187 - H 17.258454 48.893566 10.616486 - H 16.167817 49.663520 9.902639 - H 8.711391 21.931316 26.685115 - H 9.754302 23.019286 26.541753 - H 7.822379 37.120901 22.024935 - H 7.006070 38.241267 21.416400 - H 14.274720 38.061243 20.365809 - H 12.793182 37.764520 20.271493 - H 22.244137 36.974989 26.721385 - H 21.898688 37.948272 27.828309 - H 12.135392 28.062441 11.662925 - H 11.882706 26.576933 11.808911 - H 14.174874 40.341263 24.465822 - H 14.356943 41.840986 24.367965 - H 6.049342 25.718653 0.860576 - H 6.884367 24.689847 1.592823 - H 13.532174 34.324627 4.889664 - H 14.031809 35.715136 5.219429 - H 16.877848 31.933920 21.691260 - H 15.788917 32.078044 22.733061 - H 19.618603 30.411829 2.422477 - H 18.787021 29.184503 2.729134 - H 7.301972 40.331621 1.538759 - H 6.827030 41.752208 1.319082 - H 50.018721 40.594670 7.985259 - H 49.500880 40.607006 9.407786 - H 16.478974 0.884805 6.928040 - H 16.845002 0.524520 5.503921 - H 1.109801 48.141948 46.550856 - H 0.587416 49.227568 47.467610 - H 17.201330 34.594573 21.550548 - H 17.247244 35.329999 22.873021 - H 3.461369 44.115848 8.577892 - H 3.082677 43.360000 7.322033 - H 17.750773 46.856054 21.956759 - H 16.429022 46.614071 21.259395 - H 10.972563 30.311339 1.804615 - H 12.125593 29.397559 1.447653 - H 10.990786 5.087115 4.307398 - H 10.632303 3.655192 4.643524 - H 26.159964 45.918578 49.593005 - H 25.246157 45.051406 48.753442 - H 18.123555 35.567374 5.442767 - H 18.172374 34.563620 6.575017 - H 4.894065 32.386582 16.746780 - H 3.456645 32.674448 16.368823 - H 26.077978 36.721111 19.139208 - H 24.618478 36.521268 18.790186 - H 21.086995 46.224664 12.939037 - H 22.217461 47.169198 12.590044 - H 12.036939 41.893469 22.449843 - H 12.040825 40.515404 21.823092 - H 16.389765 48.435269 3.308570 - H 17.441636 49.520260 3.399433 - H 9.197079 40.016216 5.198277 - H 10.676237 40.293151 5.033075 - H 17.351908 41.341849 14.638870 - H 16.434842 42.071394 15.597332 - H 7.907329 41.460583 3.950115 - H 7.026177 40.491274 4.709000 - H 9.433619 43.991106 7.364127 - H 9.428754 43.263878 6.036343 - H 30.721143 40.249374 0.929019 - H 30.819739 41.066194 2.199837 - H 20.737610 36.762982 18.717558 - H 21.281109 36.796507 20.130137 - H 12.357233 38.700910 16.232511 - H 12.153971 37.247784 15.859679 - H 21.372314 39.297009 7.117179 - H 20.525705 38.789422 5.969353 - H 21.592740 35.009172 12.275852 - H 21.167895 36.322840 11.654820 - H 21.056105 27.126387 10.225779 - H 21.502681 26.104281 9.202176 - H 16.020271 46.994771 16.401950 - H 15.583874 47.158073 14.961538 - H 1.684327 30.864753 22.684867 - H 2.687174 31.016321 21.560935 - H 4.579525 46.186005 18.185841 - H 6.010973 46.083100 17.703903 - H 19.718632 40.263616 27.208015 - H 19.902617 38.826960 26.767487 - H 23.303895 32.513117 6.392353 - H 22.616862 31.345175 5.717229 - H 18.961063 36.100556 46.669674 - H 18.904466 36.405353 45.187854 - H 13.569696 44.310625 11.544481 - H 12.134396 43.892166 11.782604 - H 16.207857 40.586406 0.601052 - H 17.301766 40.996772 1.563786 - H 2.813451 38.528820 26.121596 - H 3.830260 39.359143 25.367567 - H 8.492099 37.101457 49.375126 - H 7.934546 37.414711 48.002938 - H 48.360621 46.590115 15.737547 - H 49.280923 45.452442 16.125670 - H 26.186535 24.215293 11.735097 - H 25.053819 24.989657 12.374793 - H 48.525791 40.209251 47.832406 - H 48.972903 41.084308 48.984041 - H 27.952797 43.906281 6.038613 - H 28.867041 44.197728 7.209558 - H 3.079494 45.709417 4.046823 - H 4.044257 45.814704 5.208736 - H 49.314907 36.886857 10.130479 - H 50.392346 37.847827 10.586062 - H 10.462873 36.094681 6.886464 - H 11.661883 35.765997 7.750314 - H 16.951627 43.902007 28.060751 - H 17.587431 43.691392 29.418429 - H 11.181571 23.671763 3.895736 - H 10.508230 25.027650 3.886962 - H 18.066748 32.330629 25.484634 - H 19.314408 32.824881 26.185314 - H 13.334806 37.703738 4.234727 - H 13.170312 39.079605 4.844503 - H 14.184085 28.173825 23.746296 - H 12.714121 27.813882 23.785568 - H 18.914156 35.456567 17.280274 - H 18.695985 35.141398 18.744844 - H 2.569611 37.994883 22.600902 - H 2.178480 39.455254 22.679820 - H 10.036213 39.372035 16.808289 - H 9.987722 40.528169 15.832125 - H 13.961404 40.164250 0.118636 - H 14.491068 39.719780 1.465409 - H 18.925330 44.421030 4.010873 - H 19.745697 43.372306 4.731338 - H 8.807318 29.756833 48.479883 - H 9.265601 29.369705 49.869848 - H 9.794136 31.543497 19.742885 - H 10.147791 32.963505 19.355070 - H 17.131472 37.003812 24.961230 - H 18.155458 37.926388 25.587491 - H 3.495197 40.706552 8.721512 - H 3.995817 42.126302 8.881468 - H 25.566022 33.031815 26.910609 - H 25.335266 32.474604 25.522026 - H 6.202619 43.327251 23.232331 - H 6.290647 44.439933 24.255115 - H 20.647788 24.705052 17.314625 - H 19.634423 25.827293 17.389190 - H 26.678589 32.764865 11.489210 - H 25.771338 33.467190 12.476899 - H 2.440975 0.288383 21.703444 - H 3.510032 -0.387523 22.535407 - H 7.109611 41.570191 19.111522 - H 5.701908 41.980175 18.734455 - H 10.124130 37.699795 13.331655 - H 9.581217 36.961429 14.536626 - H 16.880229 47.194790 24.282272 - H 16.552208 48.474355 23.542671 - H 20.072312 25.452318 48.901865 - H 20.639105 26.656320 48.180048 - H 13.087204 27.025383 8.235520 - H 12.957871 27.869506 6.985470 - H 16.702683 43.369138 6.620682 - H 17.172133 42.324820 5.630271 - H 47.541539 43.362269 8.197596 - H 48.413170 42.157017 7.915602 - H 8.303293 1.733217 12.170346 - H 9.514762 2.084330 11.333113 - H 15.277850 42.929461 8.512628 - H 14.393065 42.837683 7.287627 - H 4.283162 28.895375 13.466451 - H 5.655339 29.048809 12.845576 - H 15.184906 32.551344 12.331199 - H 14.920767 31.069274 12.491189 - H 26.499743 27.497169 22.234423 - H 25.992714 26.272044 21.503748 - H 23.276609 41.952769 4.705902 - H 24.109779 41.756038 3.457295 - H 24.291239 28.429383 5.787899 - H 25.157777 28.843082 4.617488 - H 23.040005 33.458490 24.238170 - H 23.012322 34.754144 23.455603 - H 24.878882 44.849948 3.839118 - H 23.992205 43.811868 4.493401 - H 23.993419 47.692759 17.754226 - H 25.015975 47.167394 16.769206 - H 24.895363 36.150849 15.245103 - H 24.176573 35.323343 16.289359 - H 0.837270 36.807535 18.274811 - H 1.878787 36.018948 19.039839 - H 10.787498 28.789643 5.617201 - H 11.100889 29.365594 6.981738 - H 20.303485 41.872117 17.411843 - H 21.294023 41.081416 16.583881 - H 6.775249 28.154717 3.717793 - H 6.743307 27.992923 5.222684 - H 46.970709 36.590949 21.032042 - H 47.114702 37.818953 21.905637 - H 11.120260 40.789777 24.103832 - H 10.033818 40.873044 25.154835 - H 11.130563 47.698032 2.537984 - H 10.128509 48.825123 2.405889 - H 5.599284 31.233774 10.044568 - H 6.156303 31.709611 8.719727 - H 16.751265 33.499294 5.176927 - H 15.859872 32.303327 4.918126 - H 17.965703 32.414075 47.707773 - H 16.816562 33.314470 47.306952 - H 13.252125 28.368427 18.237388 - H 13.959769 27.565892 17.166372 - H 19.762979 34.586216 13.650466 - H 18.294572 34.493354 13.294018 - H 7.597048 27.097897 19.441853 - H 6.562911 28.033342 18.852446 - H 3.057486 37.255582 20.612768 - H 4.435532 37.574509 21.152369 - H 12.834733 21.230191 24.467247 - H 13.555745 21.387510 23.145397 - H 25.248482 41.727077 9.774530 - H 26.179230 41.277067 10.880466 - H 19.982357 38.829239 50.219837 - H 19.757608 38.871276 48.723302 - H 47.378072 0.940512 9.292203 - H 48.537275 1.630791 8.605429 - H 20.982345 40.007210 20.015447 - H 20.564746 40.113296 18.564154 - H 21.616896 45.441645 48.650239 - H 22.441093 44.178304 48.521528 - H 7.021224 38.323558 16.984778 - H 6.240520 37.307988 17.791633 - H 3.054192 27.352103 25.139726 - H 1.991556 27.596240 26.190011 - H 14.258261 29.903181 10.738647 - H 15.761806 29.993295 10.586575 - H 14.320831 29.945819 15.192014 - H 14.250774 29.838707 16.700495 - H 2.310605 45.798476 28.127215 - H 2.626271 46.678937 26.936821 - H 47.743655 39.446625 25.958520 - H 48.480074 38.369227 26.725850 - H 27.000069 30.144224 4.757959 - H 27.058470 29.287381 3.511241 - H 48.938987 36.990177 6.329005 - H 50.214565 36.182805 6.215219 - H 19.490659 31.444487 17.489834 - H 18.886820 32.802616 17.202158 - H 12.573763 32.738858 8.895449 - H 11.439941 32.259850 8.014033 - H 24.381549 34.323425 6.999901 - H 25.571396 33.621953 6.380145 - H 14.315254 30.284801 20.909485 - H 13.136331 30.822699 20.126732 - H 1.485563 33.867197 16.244654 - H 2.189391 33.879872 17.584938 - H 8.776120 36.747831 25.409833 - H 7.962352 37.935677 24.942180 - H 11.835273 35.476629 15.361733 - H 12.362639 35.318738 13.951467 - H 3.857680 40.858436 12.702425 - H 4.707017 42.098826 12.523670 - H 19.812791 42.418984 49.523820 - H 18.562542 41.565876 49.555106 - H 45.949686 34.908330 22.105281 - H 47.216662 34.142962 21.787670 - H 15.753766 32.406534 25.184161 - H 14.360418 32.986919 25.067411 - H 3.625261 22.624118 5.648731 - H 3.576556 21.474465 6.632510 - H 22.352620 32.173400 17.120031 - H 21.062106 32.854402 17.523397 - H 9.213261 48.221245 18.299792 - H 9.555493 49.690905 18.421740 - H 24.819702 37.551350 20.932763 - H 24.265069 37.132494 22.277693 - H 23.845021 0.363219 20.720151 - H 23.682533 1.558379 19.805227 - H 5.895952 41.730773 10.066261 - H 7.068744 40.788427 10.234898 - H 22.499701 38.346097 18.213519 - H 23.919971 38.590045 18.677437 - H 6.644370 34.533771 21.166553 - H 5.687645 34.559817 22.339538 - H 48.550471 38.431053 12.177126 - H 48.413797 39.618072 13.106751 - H 10.278835 29.250276 16.833003 - H 10.403486 30.679093 17.317607 - H 10.147809 24.765838 0.046506 - H 10.634416 24.518848 1.458634 - H 9.258327 31.631759 0.849638 - H 8.571240 30.902496 1.984531 - H 17.229299 37.521312 11.457786 - H 18.324691 37.196346 10.464604 - H 4.534326 2.091757 6.732032 - H 5.371448 0.900959 6.315953 - H 15.542021 37.393858 12.544024 - H 15.713181 38.558645 13.495797 - H 7.715778 39.526521 22.606614 - H 7.899771 40.984562 22.970150 - H 3.733775 41.746003 22.004629 - H 3.292864 40.803942 20.904622 - H 4.826703 -0.335213 14.543636 - H 4.035796 0.833800 13.996122 - H 7.807347 35.914627 11.599598 - H 8.590671 36.348767 12.820181 - H 8.122301 42.561285 24.914719 - H 9.229503 43.189881 25.733784 - H 50.174818 40.228046 23.385389 - H 48.735497 40.651795 23.587098 - H 9.890844 46.719709 16.401634 - H 8.546905 46.519884 17.069312 - H 18.603028 42.154333 3.256892 - H 17.864036 40.897402 3.664216 - H 20.893368 28.913092 14.501900 - H 20.087541 29.976099 15.217828 - H 25.794956 30.271376 15.297402 - H 24.653025 30.236802 14.304077 - H 8.078656 31.117183 10.736849 - H 8.287313 30.651084 12.162018 - H 2.951674 32.102679 12.024197 - H 2.048999 31.031465 12.598282 - H 16.289180 32.224389 9.441379 - H 15.158660 33.221609 9.580571 - H 17.325936 38.965483 9.960394 - H 16.226756 39.949532 9.620770 - H 9.912838 39.526178 8.861754 - H 10.955015 38.530437 8.398869 - H 10.842581 37.524986 19.331590 - H 11.780117 37.224496 18.181535 - H 1.729429 41.669717 6.158475 - H 1.444524 43.127744 5.867131 - H 19.644392 47.507511 28.184213 - H 19.075138 47.485411 26.781588 - H 48.249588 1.010358 18.207443 - H 47.672777 1.659777 16.967508 - H 14.022665 36.642032 10.541073 - H 13.016352 37.251364 9.588212 - H 5.487020 35.880628 24.561589 - H 6.996450 35.851348 24.449077 - H 24.807829 44.639211 17.347755 - H 24.917729 43.303318 18.051465 - H 7.802128 35.656435 5.908046 - H 7.859630 34.404349 6.757087 - H 1.677727 42.536392 3.157296 - H 2.097914 41.388188 4.050026 - H 5.147598 42.252796 27.555802 - H 6.205844 42.480726 26.497474 - H 11.933187 31.263464 14.877799 - H 13.263580 31.837632 15.316295 - H 10.000202 33.607525 7.636840 - H 9.685616 32.541540 6.608927 - H 19.876520 38.187962 11.467083 - H 19.841283 37.928544 12.958175 - H 43.808882 28.812991 2.911779 - H 44.744317 27.805741 2.277505 - H 13.281004 45.647308 18.283914 - H 12.577389 44.915974 19.407288 - H 12.660297 30.665112 9.069799 - H 13.119189 29.234635 8.882581 - H 8.606915 37.884052 18.762507 - H 8.835211 38.353754 20.183477 - H 10.339147 36.263238 47.925989 - H 11.624429 36.766094 48.548147 - H 21.389838 43.019243 5.760337 - H 22.009554 41.702134 6.176354 - H 11.200803 23.581288 15.393211 - H 12.123069 24.185770 14.355944 - H 5.264299 45.966040 3.295148 - H 6.687445 46.072336 2.789924 - H 11.028850 42.253369 12.573510 - H 11.081990 41.730643 11.153711 - H 14.269407 37.307584 29.759730 - H 15.465263 36.721765 29.039563 - H 21.650452 44.575827 19.600848 - H 22.723194 44.282672 18.573628 - H 12.594374 46.288634 11.301233 - H 13.079972 47.699864 11.047229 - H 11.357834 33.778986 12.611869 - H 12.507199 33.007139 13.224329 - H 23.419694 29.639022 20.842398 - H 21.970854 30.076693 20.877072 - H 3.331468 37.550939 17.796722 - H 3.973367 38.733277 17.102504 - H 2.845182 2.801274 9.068019 - H 2.547130 3.310918 7.673987 - H 28.711889 31.312791 11.746829 - H 27.559200 30.477868 12.262684 - H 14.362992 23.686526 9.007877 - H 14.285943 25.010330 8.277464 - H 7.386129 31.043799 15.733219 - H 8.291765 29.848956 15.943146 - H 13.566635 40.756559 26.792717 - H 12.107257 40.597317 26.422916 - H 19.964915 44.108609 8.327375 - H 19.632935 42.975141 9.274442 - H 13.587280 45.977282 37.595883 - H 14.450237 47.206144 37.403275 - H 14.620108 38.872236 36.629804 - H 14.817357 38.646382 35.145897 - H 20.173483 38.330442 46.426669 - H 21.408756 38.314789 47.301740 - H 9.145370 42.026191 38.347632 - H 7.884927 42.697434 37.845028 - H 6.979721 39.877239 49.065587 - H 8.224022 39.756947 48.211690 - H 4.367493 35.904444 32.233663 - H 4.869234 37.044698 33.093880 - H 16.329573 36.901792 39.769004 - H 15.499373 36.558339 38.550520 - H 4.014361 26.349527 47.196241 - H 4.628473 25.170545 47.920647 - H 11.428818 24.073437 22.562184 - H 12.624511 24.829554 22.023203 - H 13.058589 23.338224 46.392324 - H 12.780628 23.535276 44.917264 - H 12.651677 23.694255 32.049425 - H 13.356786 22.360779 31.920742 - H 23.666197 42.380558 35.775290 - H 23.438476 42.977873 37.147607 - H 6.280731 35.202568 29.607898 - H 6.952218 36.250639 30.469611 - H 12.450333 8.427796 40.550152 - H 11.911831 7.147128 41.151651 - H 20.789044 44.441530 39.023221 - H 21.821623 43.688603 38.211571 - H 8.148958 42.013857 29.090124 - H 6.869823 42.811227 28.949012 - H 11.050067 48.461851 29.141698 - H 11.594484 48.856905 30.497957 - H 22.475537 46.132731 38.844327 - H 22.940097 47.496244 38.378589 - H 7.858314 23.305467 2.739310 - H 7.687540 24.118409 4.004955 - H 6.206343 32.104398 36.109458 - H 5.277382 32.514198 34.986519 - H 15.160572 37.767148 41.873997 - H 14.109358 36.872412 41.252475 - H 16.921883 38.700669 33.977502 - H 16.046507 39.581885 33.112014 - H 11.490571 47.425087 32.648003 - H 11.670657 48.922915 32.774402 - H 12.286797 40.316147 42.499675 - H 12.200706 41.493163 43.447893 - H 11.539225 25.933061 39.327545 - H 10.647464 27.145725 39.165976 - H 21.020723 34.802634 41.633674 - H 20.494878 33.538774 40.987115 - H 9.364518 45.415654 2.023315 - H 8.490240 46.579277 1.606764 - H 15.793258 42.966333 48.083209 - H 14.601205 43.670146 48.696032 - H 21.383496 47.866020 48.002056 - H 22.698134 47.612335 48.708645 - H 23.761243 30.153254 40.024644 - H 23.615603 31.172223 41.134773 - H 7.501776 45.242933 27.508293 - H 8.817008 45.269272 26.759050 - H 12.825375 42.833248 27.554913 - H 12.528784 43.468544 28.896676 - H 12.188992 33.868469 0.545713 - H 11.652781 32.454686 0.620491 - H 19.219596 22.617908 27.021207 - H 20.645135 22.785144 27.502627 - H 7.519163 23.449045 29.086757 - H 6.194628 23.168066 28.409590 - H 22.749747 40.545666 25.754720 - H 22.454147 39.064514 25.858191 - H 22.423553 26.679884 28.463106 - H 21.413549 26.539067 27.344196 - H 18.712326 42.922790 25.627210 - H 17.981819 43.178067 24.326023 - H 19.980022 28.638552 44.599323 - H 19.255023 28.428667 43.286989 - H 0.625126 20.227280 44.333010 - H -0.036724 21.446761 43.727440 - H 14.901244 50.345293 40.303844 - H 14.561641 49.419066 41.452177 - H 9.458317 45.514227 31.063441 - H 9.041338 44.099680 30.721272 - H 7.930247 35.600392 33.654414 - H 6.551376 35.316846 34.211382 - H 9.168536 34.173682 48.025936 - H 10.342125 33.597808 48.789449 - H 14.366846 46.497159 42.518716 - H 12.993767 46.824352 41.971456 - H 6.493606 33.455774 31.564909 - H 5.478088 33.806196 32.631597 - H 5.052998 26.934855 28.335012 - H 4.609653 26.533737 29.725855 - H 18.808231 30.689032 32.621697 - H 17.468206 29.985245 32.651913 - H 19.606747 41.569017 38.547304 - H 19.577260 42.166727 39.937905 - H 12.999861 40.556940 40.143268 - H 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45.909397 - H 14.946689 24.391532 45.405805 - H 9.284335 23.405601 32.239666 - H 9.627698 24.295125 31.063765 - H 23.263689 35.474774 42.057937 - H 22.937257 36.063869 40.702096 - H 18.861435 39.477613 31.811898 - H 19.053839 38.043692 32.257706 - H 22.895144 24.521494 24.767541 - H 24.001759 25.128557 25.603466 - H 15.872188 38.747609 38.398954 - H 14.915340 39.882485 38.696264 - H 19.436466 35.107472 42.951066 - H 18.259210 34.765109 43.839183 - H 47.787584 3.313392 29.364369 - H 48.073228 4.389277 28.338321 - H 10.369646 26.696848 48.343121 - H 9.590235 27.122007 49.569357 - H 3.736070 27.130012 33.558998 - H 4.962930 28.009326 33.442751 - H 10.984275 24.734099 34.498591 - H 11.181535 24.331328 33.052645 - H 24.898988 30.548734 2.278778 - H 23.935380 30.540431 3.446376 - H 6.393586 35.723821 40.020270 - H 6.428669 34.607496 38.998271 - H 16.726721 48.342861 0.313324 - H 17.438503 47.018211 0.488142 - H 19.951092 42.178359 31.021049 - H 18.711002 41.702132 30.294908 - H 14.489167 34.036651 39.755309 - H 14.259273 33.939820 38.262102 - H 2.545568 25.386687 36.234986 - H 3.865399 26.126442 36.286964 - H 3.264929 37.337465 49.694505 - H 2.225840 36.448608 49.044794 - H 8.086811 42.627492 49.082465 - H 8.576476 43.796686 49.910179 - H 29.127744 43.188529 46.706411 - H 28.091620 42.108040 46.480835 - H 10.688690 1.060069 29.498970 - H 10.847489 2.259813 30.408527 - H 17.456404 27.866466 35.726250 - H 16.674727 28.903572 36.504252 - H 29.360219 47.913523 40.213426 - H 30.492455 47.906559 39.208494 - H 26.342916 38.547967 35.889575 - H 27.569295 38.311667 36.745175 - H 25.297633 28.054051 48.212365 - H 25.577817 26.742291 48.914276 - H 27.547518 35.442454 38.179847 - H 27.491801 36.756510 37.430148 - H 9.675876 36.138346 32.113823 - H 8.920502 34.875754 31.757220 - H 19.820363 3.373876 23.740910 - H 19.436977 4.642832 23.009704 - H 15.614433 40.601913 26.065421 - H 16.461627 39.372948 26.318019 - H 18.718278 34.825886 35.430687 - H 19.890149 34.789728 36.388448 - H 18.536443 25.109670 45.569090 - H 18.440261 25.996507 44.345912 - H 20.270189 32.054538 46.739746 - H 21.569068 31.849216 47.489848 - H 19.531022 29.059664 32.052913 - H 20.260661 27.737800 32.163360 - H 2.020861 33.259942 48.191215 - H 3.442530 32.754607 48.067171 - H 48.307800 44.009295 41.446395 - H 49.490233 43.624457 40.582886 - H 4.046982 35.481366 34.696463 - H 3.995889 35.333449 36.202253 - H 11.648919 26.236311 43.475826 - H 12.406970 27.102324 42.492323 - H 11.318016 1.048628 47.791911 - H 9.834037 1.324498 47.675312 - H 6.943186 43.295703 46.507864 - H 5.868944 42.722489 47.407489 - H 13.294483 21.883666 37.998410 - H 14.294525 22.812161 37.342889 - H 20.875944 40.574929 41.201520 - H 21.219859 39.435646 42.137283 - H 50.380951 1.819351 32.085632 - H 49.148284 1.002999 31.760061 - H 32.732211 38.607052 39.487831 - H 33.430248 37.333080 39.914021 - H 6.974255 42.186482 42.883191 - H 7.328990 43.103797 44.034099 - H 11.456264 19.602063 42.884415 - H 10.384569 20.621113 42.560529 - H 17.473762 45.671353 4.690459 - H 18.390840 46.687243 4.043289 - H 23.312755 39.358844 29.350287 - H 23.881301 38.491147 28.247676 - H 8.923157 37.500355 37.015720 - H 9.781019 38.618129 37.569387 - H 17.627295 38.081910 46.004281 - H 17.473555 39.587189 46.053192 - H 49.074056 22.936927 47.491541 - H 48.129854 23.283187 46.359957 - H 2.013715 41.334320 31.935057 - H 1.032749 42.062498 31.040990 - H 0.660744 45.539912 24.147769 - H 0.856184 44.042060 24.047084 - H 6.696694 27.423296 35.854513 - H 6.946234 25.978233 35.478461 - H 22.307808 44.957957 28.073683 - H 22.964049 45.984412 28.972367 - H 48.527374 39.416446 42.088676 - H 49.878314 39.628285 41.439076 - H 25.875990 34.205209 37.222757 - H 24.510874 33.823658 36.690992 - H 7.436281 32.174719 37.909720 - H 6.030349 32.137702 38.469969 - H 21.174606 23.198251 34.773729 - H 20.040754 23.351646 35.765065 - H 9.397633 26.887553 35.873657 - H 9.823150 26.244482 34.570856 - H 9.732054 32.728773 37.643014 - H 9.271167 31.993530 36.402491 - H 26.473184 39.181674 43.933104 - H 25.916355 38.623074 42.640895 - H 16.885664 20.793002 33.954329 - H 16.634801 22.145193 33.321447 - H 8.009079 37.693158 43.432641 - H 8.551469 37.955106 44.821558 - H 20.879016 46.103395 31.551324 - H 20.048036 44.861247 31.793059 - H 11.982242 45.563391 4.419249 - H 11.657344 45.113702 3.010662 - H 4.926853 23.806408 50.099835 - H 3.793207 23.073076 49.415024 - H 18.344158 43.427569 34.841471 - H 17.373609 42.553945 35.607441 - H 11.975503 36.008194 46.230021 - H 13.206833 36.635654 45.611948 - H 5.521270 2.563405 33.499947 - H 4.246150 2.874135 32.745353 - H 21.402448 0.641373 33.446602 - H 20.785674 1.830526 34.151867 - H 8.169601 38.460665 34.733644 - H 8.640249 38.579301 33.299659 - H 11.495039 42.995563 31.331122 - H 12.729767 42.138014 31.152375 - H 23.660404 41.586713 46.023487 - H 24.343329 42.767420 45.366647 - H 17.554289 24.378423 32.720977 - H 16.986542 24.240116 34.117555 - H 1.611969 28.526787 42.100494 - H 1.083510 29.327057 43.271901 - H 21.678530 48.529499 36.522117 - H 22.149418 47.129098 36.191913 - H 22.058038 47.594236 30.164679 - H 22.979727 46.842249 31.101108 - H 16.868344 31.073106 41.985091 - H 18.262529 31.627164 42.187976 - H 8.219536 47.388577 32.315901 - H 6.771201 47.734675 32.588736 - H 47.242777 29.491208 46.263441 - H 46.175516 28.423605 46.149096 - H 19.132832 34.326950 47.971397 - H 20.455918 34.975479 48.318887 - H 19.332204 48.916176 48.524676 - H 20.010144 49.632785 47.376301 - H 1.375063 4.658576 33.347401 - H 1.680684 4.337990 34.795059 - H 2.720714 38.063276 29.086413 - H 3.934107 37.159343 29.036616 - H 11.531061 32.802561 40.967098 - H 10.367155 31.909284 40.593905 - H 12.775534 29.551132 35.044444 - H 11.978802 30.625086 35.754188 - H 25.516718 46.930643 39.293903 - H 24.955507 47.955396 40.256618 - H 3.718372 38.980998 41.206319 - H 4.709095 38.868062 42.345445 - H 22.374807 36.071948 48.522434 - H 22.309105 34.844983 49.406819 - H 1.353389 40.966744 44.229822 - H 0.199602 40.684335 43.291250 - H 10.235451 42.804698 48.352453 - H 10.455263 43.154316 46.895969 - H 16.206429 41.927292 32.469928 - H 16.350152 41.234164 31.131715 - H 13.674764 41.628117 33.562093 - H 14.229492 41.044742 32.279968 - H 42.736147 39.837821 43.791994 - H 41.936669 39.599879 45.055368 - H 4.548206 26.109436 32.061188 - H 4.696498 24.689540 31.557401 - H 7.750872 35.601969 37.849088 - H 7.796297 35.658560 36.336928 - H 8.579164 -0.278647 35.323459 - H 7.969606 1.103572 35.224436 - H 14.845481 46.714598 35.359804 - H 14.922892 47.939876 34.474029 - H 11.832702 36.589738 2.753963 - H 12.183051 35.496345 3.740697 - H 5.747467 38.262609 27.987351 - H 6.678721 37.491704 28.898594 - H 16.073377 46.976082 40.880184 - H 17.380572 46.569357 40.233879 - H 6.675490 22.237499 32.078468 - H 5.877664 22.653873 30.861094 - H 30.509113 38.713878 34.552267 - H 31.890535 38.519753 35.140385 - H 15.738725 32.891845 32.858504 - H 15.903622 32.445874 31.421210 - H 23.140721 19.933119 27.811793 - H 24.397142 19.674431 28.615771 - H 5.968056 1.707846 41.671402 - H 6.599059 3.016650 42.096565 - H 10.400356 33.239148 46.156307 - H 10.294561 32.020783 45.263956 - H 24.560736 39.061120 39.519309 - H 23.319244 39.784417 39.996211 - H 16.395354 40.970468 37.184736 - H 17.880692 40.821006 36.933087 - H 47.544297 46.581667 36.723481 - H 47.649304 46.355658 38.216729 - H 5.281832 45.839279 46.849676 - H 5.302381 47.168235 47.574486 - H 20.236523 40.080322 36.832526 - H 19.594243 39.303467 37.962069 - H 5.366927 0.923636 39.676016 - H 4.016836 0.778636 40.345437 - H 7.505414 38.561438 40.385684 - H 6.151359 39.107370 40.786172 - H 19.845045 37.052633 21.866686 - H 19.095248 35.857019 21.318774 - H 11.866386 30.204983 43.849503 - H 11.813826 29.315817 45.073642 - H 27.881040 3.118744 44.855145 - H 27.482455 1.658377 44.874002 - H 23.112762 32.778710 43.280945 - H 22.773361 31.316198 43.086620 - H 6.029203 45.484340 35.866953 - H 5.151643 46.621246 36.345732 - H 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32.123133 48.267865 - H 10.652320 44.775177 25.315936 - H 11.016426 44.280638 26.699681 - H 2.986444 45.520666 32.094316 - H 4.244227 44.954217 32.718024 - H 21.165869 43.062720 35.252492 - H 20.188335 41.923114 35.058526 - H 14.225199 34.581697 42.332679 - H 15.485349 35.013019 41.613041 - H 9.725831 45.869327 47.939500 - H 11.191718 45.895731 48.316823 - H 19.366162 38.916443 28.958417 - H 18.022639 39.265656 29.562480 - H 7.659602 45.776988 40.105432 - H 6.384048 44.983640 40.293731 - H 28.058482 50.061955 39.516674 - H 27.244108 48.797732 39.691115 - H 17.830033 29.336261 27.947602 - H 16.382722 29.325079 28.391516 - H 11.275012 34.239702 28.945013 - H 12.776095 34.056342 28.874124 - H 11.410191 46.618435 34.802168 - H 11.217066 45.117731 34.852046 - H 22.696334 29.437743 44.930928 - H 22.332371 28.985805 43.532652 - H 8.532704 40.819456 34.693881 - H 9.251480 41.507057 33.552627 - H 9.958883 40.362260 41.108804 - H 10.799618 41.613080 41.252009 - H 17.633527 43.929223 37.342942 - H 18.333656 43.454955 38.598643 - H 11.415387 37.907975 39.017423 - H 10.597226 39.181515 38.992843 - H 2.821328 48.465893 40.030369 - H 2.740377 49.088496 41.407942 - H 15.517513 26.173851 -0.207939 - H 16.606422 26.945822 0.506367 - H 23.758850 25.206458 38.402919 - H 23.622090 26.098526 37.187433 - H 6.536873 28.496406 30.745208 - H 5.855753 28.833090 29.435775 - H 5.271084 25.145657 45.491810 - H 6.604507 24.429488 45.460508 - H 8.690334 37.214160 28.470912 - H 9.101967 37.369650 29.919455 - H 18.893700 23.563972 38.187170 - H 20.128504 24.366854 37.837120 - H 6.167541 38.759272 33.396308 - H 4.729182 39.201446 33.562143 - H 16.587649 36.537248 31.688998 - H 16.963192 35.072984 31.771431 - H 5.279909 44.997253 29.208444 - H 4.656143 45.895172 28.161280 - H 9.169906 48.854760 37.322726 - H 9.604591 48.838642 38.772790 - H 21.315497 27.391939 22.385762 - H 22.352836 27.702223 21.327676 - H 20.561826 49.564116 29.714270 - H 21.965743 49.914832 30.159143 - H 11.063784 32.638175 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49.067933 38.004036 - H 12.715715 50.469847 37.485011 - H 23.733520 22.879176 30.648967 - H 22.990675 21.945098 31.580404 - H 13.276561 27.416927 28.419137 - H 14.343215 27.836417 29.408163 - H 14.069160 44.220541 42.995257 - H 14.713676 44.805896 44.233746 - H 18.015532 21.393538 25.986313 - H 18.944426 20.310134 25.481053 - H 19.993076 29.539723 28.438278 - H 19.321235 29.181943 29.746910 - H 19.226760 21.582901 22.364577 - H 19.089138 20.790599 23.647236 - H 17.351316 40.956670 44.243467 - H 16.419476 41.203222 43.076085 - H 2.998621 33.711338 34.318551 - H 2.730271 32.439823 33.541935 - H 5.384439 26.571021 37.422391 - H 4.786316 26.413670 38.804196 - H 20.876096 31.898636 38.730008 - H 21.986614 31.484905 39.672065 - H 7.890080 30.291611 23.291260 - H 6.394555 30.190627 23.078886 - H 19.199313 36.845014 29.692688 - H 18.757413 35.911625 30.799668 - H 19.178853 46.863332 47.003899 - H 19.554684 45.423514 46.725382 - H 1.306469 37.608917 24.652120 - H 0.547320 37.101427 25.859614 - H 6.658729 39.558688 38.584101 - H 7.164991 39.307140 37.179709 - H 13.431630 29.671592 5.540677 - H 14.196651 28.991497 4.425280 - H 19.858883 32.518384 43.730830 - H 19.453915 31.104477 44.089668 - H 27.555617 31.376326 41.071781 - H 28.905667 31.656008 41.697113 - H 19.833183 38.073082 39.598719 - H 18.681011 37.418784 38.866401 - H 14.290367 31.275057 34.560468 - H 14.196251 32.772447 34.762614 - H 15.646611 1.018553 35.371036 - H 16.270757 0.285404 34.202777 - H 47.717778 40.768393 32.101850 - H 48.772029 39.903855 31.443804 - H 5.713746 44.691721 42.821807 - H 6.142497 46.085895 42.416411 - H 10.769767 33.686129 32.750017 - H 11.862339 33.651356 33.797382 - H 2.792461 1.468538 32.218992 - H 2.648851 2.463337 31.086894 - H 7.062064 49.197749 38.852278 - H 5.807072 48.414297 39.173361 - H 6.798748 42.549735 31.121874 - H 6.361657 42.753229 32.556948 - H 12.854243 34.725986 47.298180 - H 13.542345 34.248342 48.559237 - H 12.842016 28.019949 39.576457 - H 13.563567 29.345562 39.694823 - H 21.142401 40.487141 30.055094 - H 21.188449 38.974074 30.075189 - H 23.068247 3.935380 47.659416 - H 22.500757 5.033129 46.784888 - H 8.280086 27.435734 41.370229 - H 8.610001 28.004913 40.006746 - H 9.255783 27.077519 43.694737 - H 9.045521 25.861761 42.817459 - H 24.322596 33.246094 0.264978 - H 25.712064 33.432319 0.836461 - H 13.012182 31.329240 38.097737 - H 12.102151 31.397322 39.305670 - H 22.938318 42.109108 28.194178 - H 23.838076 43.326468 28.175111 - H 6.619822 29.189576 34.262013 - H 5.588729 30.033572 34.980632 - H 7.474570 40.286064 27.183933 - H 8.507347 41.326855 26.807075 - H 8.094388 42.181200 41.001148 - H 7.090401 41.052157 40.905403 - H 26.957493 36.627723 41.297950 - H 25.609381 37.179359 40.885414 - H 24.888528 32.511494 42.592912 - H 26.038552 32.586921 43.574569 - H 4.541495 41.993778 34.826516 - H 4.039716 43.311677 35.377204 - H 17.400593 19.621277 27.291572 - H 17.128753 18.227113 26.767831 - H 29.743588 39.668075 41.938218 - H 28.533488 38.916553 41.425609 - H 18.742777 43.790334 6.429257 - H 19.783794 44.884018 6.319560 - H 13.047398 46.836418 27.718975 - H 12.782987 46.050013 26.452662 - H 20.428722 26.280033 45.413802 - H 21.230698 25.214877 46.130859 - H 18.098405 24.418513 28.745957 - H 17.058077 25.016873 29.668767 - H 6.592136 32.087059 45.802790 - H 7.656024 31.247077 45.128647 - H 26.126813 49.113279 29.016569 - H 27.044091 47.980815 29.426471 - H 24.932599 30.563197 27.521455 - H 24.321594 30.969689 28.845589 - H 26.669416 46.468341 25.610244 - H 27.684670 46.846529 24.552826 - H 2.011564 25.715321 46.141503 - H 1.709625 24.981814 47.430959 - H 4.798494 47.015446 33.083066 - H 5.476700 47.125162 34.432101 - H 4.373619 29.486368 46.435378 - H 5.419687 30.060459 45.503682 - H 13.269073 35.682194 38.984098 - H 12.458350 36.363392 37.902160 - H 8.393343 34.599466 1.498536 - H 9.869659 34.645199 1.830641 - H 13.482994 22.555411 42.547368 - H 12.737251 21.387405 43.156897 - H 48.694784 47.990731 35.186337 - H 49.407020 46.783050 34.615264 - H 18.471125 20.790177 44.738684 - H 17.181940 21.207111 44.063358 - H 22.116171 45.286810 35.272356 - H 22.268378 44.185626 34.244679 - H 9.674619 24.213283 39.879722 - H 9.607750 25.379171 40.843116 - H 11.087998 38.820727 44.242114 - H 11.151302 37.729063 45.289089 - H 29.403335 45.208154 36.498186 - H 30.563863 46.151603 36.263723 - H 22.670655 41.035606 42.527668 - H 23.598970 40.391263 43.535115 - H 6.069617 26.975042 49.068869 - H 7.129656 27.937483 49.560724 - H 20.797149 44.666111 44.004008 - H 21.372473 45.953830 43.453845 - H 8.443714 29.957578 21.312930 - H 8.456019 29.293464 19.952527 - H 14.716643 32.866347 29.352791 - H 13.471521 32.267610 29.971726 - H 14.437541 34.688290 1.273431 - H 13.800020 35.568996 0.219951 - H 22.070847 25.446155 31.293639 - H 21.926733 23.952300 31.094829 - H 10.675704 38.190459 32.188846 - H 9.412341 38.645053 31.489451 - H 2.870455 40.464984 34.166980 - H 3.696275 39.865052 35.285013 - H 7.099128 45.021058 37.814094 - H 7.860783 44.168400 36.821747 - H 0.114142 44.363911 32.432046 - H 1.169431 43.363646 32.853628 - H 14.048295 43.305183 46.020628 - H 13.750565 42.259749 44.966911 - H 8.970994 0.455101 32.974879 - H 9.427019 0.467283 31.531346 - H 17.724302 46.159486 45.272786 - H 17.664692 46.145963 43.760120 - H 12.995286 27.848325 25.753008 - H 13.168065 29.063421 26.639340 - H 6.688176 3.188229 37.493350 - H 6.078832 3.970513 36.349398 - H 27.033836 36.836461 28.831545 - H 28.193713 35.867094 28.748424 - H 19.632123 33.085577 30.339507 - H 19.432593 34.452570 29.720304 - H 4.879871 31.549176 49.497479 - H 4.995064 32.836191 50.286285 - H 30.702930 39.492635 40.249982 - H 30.211810 39.766717 38.844430 - H 25.801340 45.217663 32.179988 - H 26.342092 43.813784 32.010854 - H 9.560253 40.507360 1.607575 - H 9.324385 41.903428 1.071613 - H 12.516315 39.196514 29.159543 - H 12.853258 40.668882 29.261999 - H 9.792997 35.001833 37.326990 - H 10.865129 34.866223 38.387195 - H 20.309435 43.064551 33.210622 - H 21.296234 43.533021 32.162453 - H 17.555274 45.182695 25.572239 - H 16.225424 45.645357 26.128420 - H 10.846885 43.115548 36.512251 - H 10.205505 42.112181 35.577488 - H 22.308167 42.890294 25.378277 - H 21.272325 42.416549 26.375520 - H 18.153307 45.087969 48.287071 - H 18.599262 43.930815 49.155411 - H 12.366703 33.624428 44.180666 - H 12.322391 35.120244 43.951611 - H 25.749622 37.283489 30.912669 - H 25.524643 38.309829 29.822758 - H 17.645979 37.453114 41.889068 - H 18.176496 36.187358 41.250078 - H 27.215801 27.922687 45.376800 - H 26.737616 27.359895 46.698352 - H 16.828749 46.649136 35.283528 - H 17.466916 45.443065 35.939295 - H 12.054846 23.961222 49.169686 - H 13.266838 23.134776 49.543794 - H 2.125225 45.948962 47.287241 - H 1.243197 46.401354 48.431471 - H 27.117047 45.433901 2.268013 - H 28.057758 45.151500 1.115968 - H 15.642378 26.074221 38.929114 - H 16.473189 27.267424 38.507316 - H 21.938643 35.077635 25.515200 - H 21.582868 34.995429 26.984404 - H 9.905454 46.460521 39.911395 - H 10.630060 47.386028 40.865480 - H 11.884420 36.575772 35.601720 - H 13.226815 37.214466 35.887972 - H 4.055638 45.484999 -0.050233 - H 4.567592 46.197280 1.183644 - H 16.775498 30.533415 24.695600 - H 16.593289 30.683187 26.191014 - H 8.602990 30.218193 41.938853 - H 8.427368 30.611784 40.487599 - H 20.637289 26.256248 39.484586 - H 21.580672 25.875743 38.363364 - H 2.918522 1.779529 26.677864 - H 1.726941 1.983196 27.589208 - H 21.438509 36.362324 36.651023 - H 20.413954 36.551838 37.749325 - H 48.665152 41.737471 29.197785 - H 49.924772 41.243713 28.518480 - H 45.977763 48.941150 34.531761 - H 45.497681 47.692869 33.822389 - H 12.698987 27.095088 30.755147 - H 13.190296 27.232269 32.180522 - H 22.186364 38.585351 1.032693 - H 21.963426 37.114002 0.754619 - H 5.839108 22.880830 26.175297 - H 7.088721 23.690873 25.902916 - H 14.618021 33.411951 46.539646 - H 15.068128 31.995325 46.252471 - H 16.372460 28.197452 30.271452 - H 15.559368 29.373997 30.767960 - H 17.795123 36.660086 48.202207 - H 17.880682 37.968182 48.959478 - H 15.983827 38.099153 44.050625 - H 16.617794 39.173350 43.192672 - H 3.307684 40.209091 1.697261 - H 1.986108 39.762433 2.285335 - H 6.568479 36.941151 45.695761 - H 5.319451 37.712422 46.065849 - H 11.543419 40.462712 36.797335 - H 12.385287 39.234007 37.068328 - H 25.777521 38.280662 24.189080 - H 24.780705 38.865534 25.166923 - H 16.177289 23.014256 25.872077 - H 16.070854 21.870729 26.858440 - H 10.407843 25.879495 45.409374 - H 11.454939 25.186875 46.255401 - H 13.205532 43.825065 40.624966 - H 12.777635 42.760342 41.612470 - H 6.757181 39.916069 24.883018 - H 5.877319 39.072683 25.781037 - H 27.200871 34.703538 1.189616 - H 28.469700 35.457094 0.851795 - H 13.276045 38.237510 42.692749 - H 13.536049 39.275365 43.763800 - H 24.761944 29.993057 49.915074 - H 25.517920 30.267506 48.632469 - H 22.791486 29.721217 28.412311 - H 21.825314 28.746962 27.772598 - H 2.443277 -0.122660 4.723857 - H 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28.003963 24.070552 - H 20.286595 29.419162 23.629451 - H 5.210710 33.587648 26.759498 - H 4.953086 34.959365 27.345943 - H 18.305022 31.062013 36.105471 - H 18.461312 29.860099 35.198348 - H 15.032148 29.607646 32.912143 - H 14.255018 30.745617 32.285258 - H 21.317179 29.689807 26.239398 - H 22.541582 29.795746 25.355368 - H 14.801041 26.634460 42.426592 - H 14.550803 27.607617 41.294230 - H 1.765641 24.411482 44.147417 - H 1.423481 23.238694 43.253331 - H 14.711590 29.026514 -0.081821 - H 13.761158 27.850279 -0.152843 - H 11.978067 35.083467 40.450857 - H 11.932290 34.541227 41.863576 - H 6.375210 40.204800 46.551265 - H 6.346899 41.125472 45.349825 - H 13.613510 37.694007 32.797085 - H 15.008134 37.587649 33.376401 - H 5.401798 35.341469 44.896945 - H 6.373566 34.404508 44.211624 - H 16.357251 28.027746 46.095737 - H 17.168130 26.783319 45.802871 - H 3.193738 28.011303 27.982401 - H 2.959426 29.484174 27.722312 - H 25.086076 34.707639 46.225873 - H 24.697729 35.256191 44.869343 - H 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45.432478 - H 4.144832 46.079512 40.711866 - H 2.681512 45.733737 40.535720 - H 8.234600 29.414424 38.190952 - H 7.366909 30.473234 38.837427 - H 15.779572 44.085094 4.682693 - H 15.786166 44.205281 3.173585 - H 4.661035 35.426998 48.721634 - H 5.753631 36.089750 47.909914 - H 10.150432 43.856087 43.460476 - H 8.807865 44.520877 43.678337 - H 12.972343 41.969908 36.261219 - H 14.356419 42.462254 35.895396 - H 22.819669 36.163945 46.395246 - H 21.340203 35.853585 46.477420 - H 27.770700 44.152905 36.692533 - H 26.947050 43.292185 35.758372 - H 7.603450 29.019790 32.592577 - H 8.952758 28.600432 33.136086 - H 6.337366 28.893457 40.142254 - H 5.593272 29.157919 41.433873 - H 15.703033 31.575870 37.691911 - H 16.182279 32.078056 39.037284 - H 14.477409 43.888873 33.981678 - H 15.772668 43.686508 34.738810 - H 16.792449 31.301907 28.909799 - H 17.380890 32.431098 29.728676 - H 22.779122 44.420045 43.056498 - H 23.488196 43.083675 42.999707 - H 2.596585 49.132089 37.167265 - H 2.578787 48.036465 36.122667 - H 14.826764 46.566586 49.839587 - H 13.483589 46.745274 49.164421 - H 46.513930 41.263730 44.222606 - H 46.510558 40.063854 43.299469 - H 20.981241 43.284730 46.381657 - H 19.758448 42.713012 45.696228 - H 4.536669 34.060732 2.678710 - H 5.675578 33.070875 2.801040 - H 24.169192 48.589168 42.878570 - H 22.912469 48.179300 42.140633 - H 9.447245 34.986212 26.087011 - H 10.426407 35.933381 26.747321 - H 46.124557 46.378442 31.303836 - H 45.570665 47.735197 31.683727 - H 4.644791 43.222171 44.462254 - H 3.409944 42.353273 44.572093 - H 12.283332 31.109237 31.480665 - H 12.533465 32.468615 32.098256 - H 8.555337 29.861202 36.055668 - H 9.746393 29.200568 36.716610 - H 18.605587 40.867686 41.785610 - H 19.132610 42.081307 42.521319 - H 0.565409 31.907859 37.090723 - H 0.171484 31.061043 35.899244 - H 10.491969 45.460559 37.656112 - H 11.817612 44.779031 37.391375 - H 12.014462 20.313607 36.177978 - H 13.417524 20.725711 35.786209 - H 2.147633 40.087566 49.801385 - H 1.166476 40.160576 48.650777 - H 13.283597 35.285295 34.846948 - H 14.067035 34.909398 33.607261 - H 18.053449 36.046904 33.415195 - H 17.620132 36.737848 34.690628 - H 4.654138 30.545748 38.697115 - H 4.752755 31.187970 40.064492 - H 4.618982 46.272417 23.802400 - H 4.686477 46.229651 25.314190 - H 9.549656 44.295387 40.610724 - H 9.314256 44.369016 39.117050 - H 18.781883 41.405725 47.243854 - H 19.602501 40.347298 46.538012 - H 27.176495 40.070573 40.527145 - H 27.628905 39.343875 39.278493 - H 8.598519 47.102432 35.202327 - H 7.520211 47.210073 36.259474 - H 22.810493 29.109056 34.798065 - H 23.689329 29.437793 35.986120 - H 21.408609 21.489724 47.668580 - H 21.770409 22.875019 47.176693 - H 9.020783 30.604550 34.098910 - H 10.338842 31.345035 34.178268 - H 1.973348 1.775997 35.745971 - H 2.545831 2.200556 34.410340 - H 22.631387 27.609872 45.943332 - H 23.839294 27.970077 46.781849 - H 15.150239 19.263884 31.290346 - H 16.054488 20.254463 31.992472 - H 16.379103 33.413688 44.826473 - H 17.443211 32.769306 43.963721 - H 21.323989 43.880855 1.344385 - H 20.536344 43.151820 2.412102 - H 24.902192 37.951834 33.847963 - H 24.437560 39.264180 33.253186 - H 35.074414 26.283904 12.679225 - H 35.977509 27.008709 13.654403 - H 33.378141 11.159511 7.092891 - H 32.857847 9.755877 7.318728 - H 39.493675 19.426509 20.085035 - H 38.431274 18.515061 19.508441 - H 30.459775 20.050622 9.529169 - H 29.692265 19.707664 8.270121 - H 36.404149 13.715286 21.789896 - H 36.320363 15.224663 21.871489 - H 20.258539 11.188132 7.378524 - H 21.327441 10.487569 8.190038 - H 34.374270 14.656504 11.061533 - H 34.727532 15.219731 9.701432 - H 29.302551 49.984759 14.956769 - H 30.659705 50.049156 14.289027 - H 40.324813 0.291488 5.343795 - H 39.375422 1.152055 4.537583 - H 35.051593 7.473741 25.127440 - H 36.404029 6.796492 25.063035 - H 40.220220 10.866922 49.719664 - H 38.831005 10.892490 49.118563 - H 40.758263 14.665167 12.578997 - H 40.480243 13.818875 11.354909 - H 29.135865 19.326479 4.468331 - H 29.673848 19.936340 5.745257 - H 37.809089 29.516179 16.695399 - H 39.110017 28.753352 16.562816 - H 4.827779 26.973469 20.604310 - H 3.331308 26.745702 20.628626 - H 30.801152 22.994001 1.069429 - H 29.610737 22.093105 1.320812 - H 42.696405 20.117015 46.786375 - H 41.463808 20.785184 47.357470 - H 37.120131 21.313690 18.288616 - H 38.549292 21.017649 18.690801 - H 37.513296 4.097253 19.133211 - H 37.243726 5.466436 18.546215 - H 25.979021 3.641744 46.556351 - H 24.915380 4.716231 46.634089 - H 32.138925 14.456033 8.593084 - H 31.042141 14.944608 9.515176 - H 37.004232 17.489677 7.539310 - H 36.069074 17.929030 6.432809 - H 32.280437 20.915429 13.657226 - H 32.221673 22.427614 13.615514 - H 31.755477 11.070663 11.213608 - H 31.903664 12.383407 11.952959 - H 31.232674 10.519451 6.291219 - H 30.129583 9.919984 7.137224 - H 39.558408 7.215941 13.393744 - H 39.816592 6.506593 12.081471 - H 24.865959 25.412518 27.202477 - H 25.236973 26.034801 28.531766 - H 35.517164 19.629935 18.419572 - H 35.726651 18.342910 17.650431 - H 48.217065 22.787853 20.248822 - H 46.893070 23.195516 20.859350 - H 43.110497 15.583039 20.675263 - H 42.914245 15.347519 22.157798 - H 33.647840 17.662842 48.635330 - H 32.303196 18.235374 49.030343 - H 34.983209 21.404691 1.747073 - H 34.670899 21.003405 0.321125 - H 28.498088 5.879247 26.807041 - H 28.493365 7.291261 27.353017 - H 39.964401 8.052867 48.178535 - H 38.537389 8.465184 47.886087 - H 34.612887 7.834834 1.462998 - H 33.639959 6.812418 0.915301 - H 43.845347 16.243489 49.617977 - H 44.251522 15.847003 48.214512 - H 43.041425 7.451935 8.512561 - H 42.484807 8.838226 8.758058 - H 2.023983 16.430660 0.881776 - H 1.072606 17.572121 1.171334 - H 38.408378 9.496026 22.302542 - H 37.105971 9.139048 21.618292 - H 25.195569 48.599757 21.588756 - H 26.395271 49.100883 20.813204 - H 35.426455 27.014797 17.948422 - H 34.522788 27.665783 16.922996 - H 34.262301 20.076268 5.560852 - H 34.041439 21.131186 6.623990 - H 17.479226 9.897259 6.265793 - H 17.461224 9.623928 7.754705 - H 26.720048 9.281734 19.174856 - H 25.834073 8.153327 18.691492 - H 42.592352 25.482306 12.258553 - H 42.184212 26.612952 13.178855 - H 29.166674 8.637348 4.150887 - H 30.290441 9.232118 4.972648 - H 27.851497 11.837459 49.515344 - H 28.963628 11.193855 48.714823 - H 49.104716 5.605390 12.029709 - H 49.805737 6.815281 12.609905 - H 34.778966 16.584563 21.354756 - H 34.367424 18.012730 21.642620 - H 40.046711 20.431244 13.553080 - H 40.099250 20.314690 15.061573 - H 43.897493 20.823830 3.499738 - H 44.439280 20.632919 2.099054 - H 28.996584 18.165781 18.314846 - H 29.354620 19.214570 17.283464 - H 31.207250 3.759315 21.289206 - H 32.677051 3.728546 21.650639 - H 33.789106 18.999070 15.335561 - H 34.606567 20.223541 14.982963 - H 22.097705 24.611011 2.222267 - H 22.100194 23.320181 3.013246 - H 28.668424 14.802311 8.597156 - H 27.834353 14.637490 9.849775 - H 34.238691 7.259485 12.991831 - H 34.665544 8.662375 12.615545 - H 30.303630 2.669447 2.713568 - H 29.715828 3.317771 3.948906 - H 30.966385 7.245791 4.158818 - H 32.446563 7.232785 4.476305 - H 27.553203 45.730795 19.416508 - H 28.509924 46.180077 20.500356 - H 39.120759 18.220853 9.610556 - H 37.703098 18.349098 10.126004 - H 45.534660 4.526140 14.188436 - H 45.993781 5.917624 14.569059 - H 37.532043 2.963169 20.669852 - H 36.505111 3.481715 21.653933 - H 31.846567 4.153492 49.239890 - H 32.431269 2.802886 49.594686 - H 28.923032 47.691959 21.506718 - H 29.630580 49.029751 21.466925 - H 33.462690 3.907354 11.275769 - H 32.964622 2.477773 11.264618 - H 42.982697 2.978513 10.929287 - H 44.033667 2.162435 10.207224 - H 1.134503 18.174723 15.410037 - H 2.638921 18.065077 15.538883 - H 43.924028 9.081929 4.637005 - H 44.808172 9.336169 5.839313 - H 44.187365 20.670888 13.771426 - H 44.772442 19.640055 12.829638 - H 44.331587 7.943246 16.899548 - H 43.432367 7.258608 15.892289 - H 34.747848 27.924147 6.253965 - H 34.116142 27.954353 7.629439 - H 22.721500 16.905366 24.817090 - H 22.702862 16.239367 23.457681 - H 23.987759 12.564179 2.956964 - H 23.939524 13.808025 2.095329 - H 36.599508 5.125032 7.327912 - H 35.502240 4.259490 6.745903 - H 43.429312 0.575362 27.125236 - H 43.545663 1.605978 26.022427 - H 19.423257 4.336712 4.812605 - H 19.834466 5.668163 5.404247 - H 35.880064 26.174765 22.469652 - H 37.025218 25.206961 22.260197 - H 45.206978 22.509148 11.512412 - H 44.069005 22.138728 10.585210 - H 32.898087 18.447501 7.376276 - H 32.223555 18.704507 8.707009 - H 29.262400 3.745610 11.174133 - H 28.887767 4.779449 12.214673 - H 29.980024 19.015766 20.807043 - H 30.220815 17.523613 20.893036 - H 29.740321 21.964330 26.147912 - H 30.156635 20.533664 26.415818 - H 44.839143 19.152567 21.408385 - H 43.494198 19.081299 22.099716 - H 34.634174 22.068784 4.137029 - H 33.463936 21.401171 3.446572 - H 40.965768 10.975391 20.359216 - H 42.136656 10.079383 20.015581 - H 47.563704 14.603733 22.070424 - H 48.971913 14.740668 21.531822 - H 0.640015 4.371232 9.683637 - H 0.185890 5.811789 9.581364 - H 40.527646 10.421775 23.666344 - H 41.613618 9.769755 22.837230 - H 47.614797 13.499040 9.690447 - H 48.408874 12.895307 10.829237 - H 33.679650 12.996629 47.278137 - H 34.192231 11.818789 48.079292 - H 37.200471 31.809787 2.880354 - H 37.832893 30.478456 3.226038 - H 39.044499 13.924350 5.831680 - H 37.887207 13.165004 6.444838 - H 42.458343 11.201829 8.920880 - H 41.176926 10.561671 9.410844 - H 33.916036 13.202644 18.155343 - H 34.838351 12.900764 19.317280 - H 47.642163 3.065240 20.933563 - H 48.285507 2.616692 22.228479 - H 43.703098 0.043832 8.371044 - H 43.942823 1.528139 8.194243 - H 20.620820 8.332189 5.275656 - H 19.271995 7.785388 4.859031 - H 28.564396 21.021606 20.568622 - H 27.823034 19.702329 20.526359 - H 27.553503 6.607008 5.272952 - H 27.085003 7.408700 6.468649 - H 36.815075 5.660827 23.127965 - H 36.190907 4.513182 23.892961 - H 26.146418 22.039515 18.424649 - H 25.234232 20.973748 18.993819 - H 33.171693 18.376488 27.381715 - H 32.983716 17.927055 25.948338 - H 38.197269 48.094586 20.165028 - H 39.502406 47.780457 19.465145 - H 42.066784 13.394285 21.449245 - H 41.970514 12.481895 22.653475 - H 26.637930 18.770959 3.491343 - H 25.442337 18.938490 4.404791 - H 47.275129 12.165908 14.050477 - H 47.278387 13.655135 13.778287 - H 33.519728 21.067388 17.971265 - H 33.370455 21.249669 16.475810 - H 28.295971 4.093483 25.238125 - H 26.960736 4.574376 25.765177 - H 50.089997 25.246901 23.538046 - H 48.798753 25.785173 24.116705 - H 36.740082 15.119478 3.569551 - H 35.890482 13.878949 3.746086 - H 30.179811 12.466828 3.780581 - H 29.621539 12.332864 5.181395 - H 41.406888 18.407961 22.331127 - H 42.140383 17.422601 21.446284 - H 25.598325 4.509066 13.872579 - H 24.310051 4.838589 14.596223 - H 23.317777 17.637058 17.635600 - H 22.782758 18.987993 17.210601 - H 30.731915 19.785932 48.951009 - H 31.841263 20.402866 49.776015 - H 26.255768 5.264738 7.186848 - H 26.402443 6.104899 8.437652 - H 39.439022 19.805443 7.708874 - H 40.412280 18.912135 8.448243 - H 25.122275 25.541301 15.263939 - H 26.031508 25.190874 14.105323 - H 43.672011 7.718071 11.779789 - H 43.509503 6.216660 11.673722 - H 29.370751 11.191957 12.431056 - H 28.217509 10.790206 11.536335 - H 1.601073 1.291577 46.748002 - H 2.054419 2.728993 46.605843 - H 24.680828 1.686657 14.401171 - H 25.714510 2.181156 15.390547 - H 34.499143 10.641363 9.789911 - H 33.387512 9.877328 10.477240 - H 0.876361 10.715192 27.407511 - H 0.393248 9.282132 27.477057 - H 42.829298 10.358297 2.802423 - H 43.974255 11.335148 2.638923 - H 28.256583 8.246512 16.480153 - H 27.717699 6.877237 16.835943 - H 42.295451 23.513730 6.463630 - H 42.568473 22.166827 5.828642 - H 31.178097 20.825692 22.825832 - H 32.376253 21.280600 23.631672 - H 22.598250 2.237912 27.470390 - H 22.914106 0.847374 26.961929 - H 39.896206 26.288405 4.146176 - H 38.610467 25.546089 4.442383 - H 30.467249 11.783305 15.589358 - H 30.643921 10.309387 15.292297 - H 36.497550 27.419922 4.840521 - H 37.177172 28.256877 5.903308 - H 42.391148 19.102828 49.096297 - H 42.311895 17.593243 49.178552 - H 28.671515 14.725281 49.686618 - H 27.851306 13.821446 48.790943 - H 29.561479 13.275994 1.625453 - H 30.722847 13.895900 0.877900 - H 44.481977 26.241766 23.345551 - H 44.599902 27.517548 22.539097 - H 32.467339 4.446679 9.095204 - H 33.587655 5.366409 9.532109 - H 22.834737 5.078282 9.104440 - H 21.912925 6.246168 8.824801 - H 41.522469 20.839782 16.552338 - H 42.161405 21.238762 15.239147 - H 47.759316 19.403916 7.719805 - H 48.583156 18.607809 8.709450 - H 31.201430 14.598422 14.494835 - H 30.871774 14.558693 15.971873 - H 31.946402 20.909184 5.943326 - H 30.908412 21.964074 5.624458 - H 22.267107 5.696075 12.496768 - H 20.889482 6.275534 12.738168 - H 38.088305 7.468584 19.405533 - H 36.887666 6.900505 20.131926 - H 46.166722 29.270871 19.875755 - H 45.677122 30.018848 18.653987 - H 25.907544 21.234854 5.787671 - H 24.459595 21.023270 6.175705 - H 28.093863 17.280643 46.067593 - H 28.313958 18.632385 45.422422 - H 26.895991 7.989567 12.591511 - H 27.900613 8.731261 13.447384 - H 37.587304 6.729059 11.772644 - H 36.241042 6.258339 12.280477 - H 47.016163 19.247152 10.756289 - H 48.468182 19.383063 11.162569 - H 26.988873 12.910008 15.889806 - H 27.055338 14.336156 15.386239 - H 39.575125 12.562505 24.168068 - H 39.556167 14.074064 24.086068 - H 26.104230 22.548387 15.368811 - H 27.505262 22.017847 15.150791 - H 36.962102 23.488014 23.470681 - H 37.246680 22.274951 24.330557 - H 36.080946 24.218121 5.848373 - H 35.007907 23.178021 6.090601 - H 37.957733 24.287523 1.418481 - H 38.411313 25.266681 0.356685 - H 26.216952 18.227275 15.790594 - H 27.631742 17.689997 15.830530 - H 26.271697 2.438297 10.168220 - H 26.860789 1.435409 9.199157 - H 26.597690 12.228075 13.565446 - H 25.223223 12.856739 13.652153 - H 37.899822 21.809388 49.182121 - H 39.220806 21.138701 48.870554 - H 46.981447 17.235452 15.856659 - H 47.424395 16.215901 14.828940 - H 30.516289 0.572368 18.252823 - H 30.608129 2.047778 18.579358 - H 24.147272 17.888595 1.218676 - H 25.056609 17.427983 2.337978 - H 47.156615 21.305648 10.962628 - H 47.565737 22.215768 12.101134 - H 34.673852 48.939284 8.836781 - H 34.636021 50.414017 8.496741 - H 40.175534 17.123195 18.472042 - H 41.355791 17.475739 19.352156 - H 37.725723 11.184737 3.676506 - H 36.924636 11.803234 4.802390 - H 0.080597 3.193419 4.233035 - H 0.440582 2.276427 3.083499 - H 29.279748 24.047030 11.733367 - H 28.904913 23.602976 10.335436 - H 31.538981 48.960752 15.954199 - H 32.972513 49.354536 16.240233 - H 42.705948 13.182472 12.187343 - H 43.636310 13.230078 13.380681 - H 6.124825 18.540217 5.778378 - H 5.073670 17.788904 6.567363 - H 26.605120 21.933336 13.014471 - H 27.530099 22.500996 11.958975 - H 35.456173 23.975896 21.614806 - H 34.562573 22.848518 22.086394 - H 38.940209 18.118692 14.646870 - H 37.806635 17.129077 14.480845 - H 30.668529 24.234794 18.719977 - H 31.716619 24.070830 17.639922 - H 30.746304 22.413323 19.900703 - H 29.238253 22.280903 19.912647 - H 46.017574 8.534616 49.732022 - H 46.824917 8.168320 48.504863 - H 31.638681 3.787720 13.265184 - H 31.085951 4.282384 14.584916 - H 2.326747 17.079999 9.383252 - H 0.858001 17.231992 9.049219 - H 45.449702 11.107236 25.295067 - H 44.857246 11.712633 26.549813 - H 27.628542 28.164670 5.568789 - H 27.446178 27.086140 6.615408 - H 32.219852 15.872479 46.576218 - H 31.859256 17.202991 47.202001 - H 39.999933 10.534072 5.627893 - H 39.392630 11.877326 5.283297 - H 36.116634 15.825927 17.095714 - H 35.049497 16.235181 18.088500 - H 38.334854 8.527093 14.189055 - H 38.410095 10.038283 14.239455 - H 45.316356 21.284143 22.504482 - H 44.938455 22.505902 21.694302 - H 42.251007 9.310072 50.402872 - H 42.551834 9.509136 48.932576 - H 36.878139 26.106039 2.662033 - H 35.901741 25.545263 3.673998 - H 48.610227 45.984743 28.622055 - H 47.599869 46.349887 27.555404 - H 30.974984 16.003593 17.657348 - H 30.433928 16.988450 16.642848 - H 35.044075 23.206770 8.290931 - H 33.694812 22.566721 8.042489 - H 40.845124 4.183435 6.806212 - H 42.203839 4.840153 6.926671 - H 35.717591 15.973453 13.854834 - H 35.392306 17.291754 14.524287 - H 36.972514 19.840310 16.039775 - H 37.664201 19.806514 14.693550 - H 27.661790 5.116535 3.405029 - H 27.632629 3.746977 4.049509 - H 40.582613 44.221217 7.751586 - H 39.718943 45.461037 7.657679 - H 36.613649 26.496907 50.048056 - H 35.528586 26.207508 49.032783 - H 36.889935 10.416978 9.296807 - H 36.124989 9.220319 8.772631 - H 41.616876 14.927300 2.579084 - H 42.630973 16.046042 2.688262 - H 39.227388 10.756101 16.311142 - H 40.222616 10.849669 15.174189 - H 29.314677 19.444860 2.130012 - H 28.866041 18.026826 2.412500 - H 33.126607 5.857280 46.646068 - H 31.759348 6.002137 47.279718 - H 28.911734 23.792239 21.404818 - H 27.795422 23.142200 22.194242 - H 39.771849 22.158668 26.148271 - H 39.210986 21.437353 24.941195 - H 43.657401 18.027678 11.415044 - H 43.827078 19.393502 10.784466 - H 43.215621 -0.605305 12.622040 - H 43.423769 0.758122 11.997831 - H 30.729154 11.591954 44.491092 - H 30.854708 11.071751 45.907256 - H 27.236798 11.723864 6.013401 - H 26.897598 10.966628 4.747134 - H 28.347370 12.009824 25.151352 - H 29.554011 11.476172 24.408973 - H 24.292739 4.533242 22.303723 - H 25.231714 3.354407 22.447134 - H 32.697449 19.619200 21.770663 - H 32.282818 18.813193 20.558092 - H 47.230905 20.670906 45.641130 - H 47.329019 21.472324 46.921754 - H 24.459879 15.751635 12.595893 - H 23.919126 14.596684 13.411718 - H 45.179284 23.217107 6.860018 - H 46.449086 23.550610 7.613857 - H 35.187501 13.953151 15.636361 - H 36.519889 13.835981 14.927202 - H 32.542602 13.899790 10.940938 - H 32.534552 14.517913 12.322877 - H 43.116042 15.947140 9.647852 - H 42.548461 15.838317 11.047104 - H 36.890471 21.995589 15.388758 - H 36.532417 22.719102 14.108047 - H 46.653945 18.521669 20.280366 - H 46.302161 19.685208 19.377968 - H 39.347029 12.025693 9.295926 - H 39.800946 12.293511 7.876726 - H 30.194134 13.461150 40.688536 - H 31.057353 12.217628 40.668484 - H 44.863203 21.058558 8.430148 - H 43.664424 21.967774 8.262369 - H 41.098029 5.624776 16.348715 - H 40.316834 5.427661 17.630424 - H 25.382745 17.935042 13.155432 - H 26.107085 16.808907 13.861865 - H 25.581436 16.694746 17.152301 - H 24.289755 15.905174 17.157980 - H 36.105856 16.589637 10.746404 - H 36.054643 17.408317 12.018817 - H 23.451597 9.592609 8.395988 - H 23.615385 11.079044 8.160232 - H 24.016859 29.180239 12.204610 - H 25.462952 28.838807 12.494669 - H 33.630026 8.659748 18.575098 - H 32.293123 9.311508 18.292621 - H 42.560076 0.131445 16.339052 - H 41.381407 0.945577 15.849334 - H 26.377409 13.906041 11.820591 - H 27.313612 14.938692 12.411396 - H 26.004007 -0.665100 17.814958 - H 26.793826 0.253479 16.907052 - H 31.656102 8.846256 2.779053 - H 32.788685 8.955341 1.780427 - H 0.550004 3.769943 15.433802 - H -0.085150 4.682248 14.406098 - H 25.446137 12.339056 8.839769 - H 24.162091 13.001709 9.291446 - H 1.375546 15.492907 5.409961 - H 0.154825 16.274317 5.847150 - H 32.985755 26.225458 5.720730 - H 32.631294 24.831940 6.194397 - H 33.964562 16.570271 16.011089 - H 32.530063 17.053073 15.979300 - H 49.213753 12.670896 5.281546 - H 47.955413 13.499882 5.427341 - H 41.748485 23.024482 1.460120 - H 41.920155 24.071673 2.539850 - H 23.306375 6.159764 27.302708 - H 24.225778 7.240059 27.831438 - H 37.552748 11.466883 21.537812 - H 38.403174 12.666048 21.899301 - H 2.236366 14.236412 8.483044 - H 0.904783 14.606446 7.865099 - H 32.275211 1.274702 23.149361 - H 31.120714 2.144099 23.600118 - H 48.204869 25.340475 2.792070 - H 48.573951 25.540500 1.337538 - H 28.668360 14.501632 14.099075 - H 28.503870 16.002731 14.206497 - H 25.248170 3.803844 1.199814 - H 26.340027 3.349271 2.144858 - H 46.774688 20.464635 14.042184 - H 47.331711 21.497603 14.998531 - H 31.675137 10.317316 13.004143 - H 32.973319 9.925803 13.677447 - H 31.410847 14.388686 19.502489 - H 30.410735 15.484559 19.803711 - H 38.293517 18.084622 1.179236 - H 37.418674 17.100948 1.926852 - H 27.433598 23.635973 19.520174 - H 27.186513 23.928703 18.055540 - H 36.754977 19.571436 4.835046 - H 35.787235 18.561592 4.255747 - H 38.891382 5.355009 7.051611 - H 39.541991 5.532430 5.696205 - H 48.022294 18.609551 2.258855 - H 48.847372 19.541089 3.121049 - H 40.683472 21.234742 11.150413 - H 39.769457 22.243012 11.813634 - H 46.492880 5.840750 9.777699 - H 45.282952 6.696562 10.086816 - H 31.910264 4.093757 2.436370 - H 32.522616 5.391550 2.918712 - H 29.876863 12.877985 20.759836 - H 31.334993 12.789968 21.157333 - H 44.150542 4.651644 1.613138 - H 43.770049 4.937651 0.176016 - H 42.708632 9.639254 11.294656 - H 43.553749 9.982133 12.503004 - H 39.009629 48.555889 4.170731 - H 38.819921 47.058083 4.282466 - H 43.990255 11.330668 21.984400 - H 44.214793 11.057437 20.512387 - H 29.417872 8.764960 48.973395 - H 28.096611 8.743608 48.234673 - H 30.331171 1.484773 10.151195 - H 28.912540 1.863484 9.782467 - H 41.950825 3.956528 9.192165 - H 40.882625 3.606056 10.206076 - H 26.906263 11.040741 47.354481 - H 26.386231 10.000370 46.385415 - H 42.482534 11.159039 6.220840 - H 42.586195 9.670169 5.967041 - H 43.114247 13.860846 16.969793 - H 42.304132 13.195726 18.062140 - H 25.685282 16.631985 49.695143 - H 26.628594 16.066565 48.654778 - H 19.550931 12.183462 10.050683 - H 18.483842 13.169989 10.474922 - H 35.820880 2.254519 18.274427 - H 35.691453 0.921253 17.569058 - H 35.585210 10.243232 17.012876 - H 35.590306 10.348307 15.502635 - H 48.780277 10.740358 18.696404 - H 47.610706 11.639170 18.355617 - H 44.503934 13.392836 6.642456 - H 44.482258 12.731609 8.004148 - H 36.547820 9.003083 6.776259 - H 36.806074 9.185423 5.295735 - H 37.241007 21.144788 10.034852 - H 38.666322 20.772126 9.686289 - H 20.991181 13.806738 5.404513 - H 20.814745 14.273351 6.833861 - H 33.030769 20.279028 25.559137 - H 31.890965 21.263955 25.709670 - H 29.501467 11.026859 9.508124 - H 28.620584 9.796839 9.562821 - H 25.540153 21.880920 2.906753 - H 26.009476 23.157138 2.241245 - H 27.965047 16.542519 8.045956 - H 27.240013 16.862044 6.755946 - H 31.075632 25.495434 12.160244 - H 30.157749 25.656767 13.353289 - H 33.219599 6.980456 16.532791 - H 32.530819 6.439623 15.297892 - H 33.433061 9.074325 5.366614 - H 34.232461 8.859169 4.099111 - H 45.272571 20.305372 0.132288 - H 45.862609 21.407451 0.986204 - H 44.068254 25.407514 14.278179 - H 43.984538 25.789570 15.740684 - H 26.953615 50.162300 13.209112 - H 27.748552 49.357340 12.203125 - H 33.385760 3.637263 23.731395 - H 34.629354 3.865879 22.898866 - H 40.271180 14.542240 19.325349 - H 40.891217 14.945710 18.004493 - H 27.924826 6.981436 10.354628 - H 28.402022 5.544768 10.367401 - H 44.480519 16.364605 5.525562 - H 45.614090 17.368055 5.525545 - H 29.157077 4.591245 7.299126 - H 30.421781 4.171782 8.017783 - H 27.713824 11.620757 8.406264 - H 27.210464 13.001002 8.040960 - H 29.348788 16.930875 10.145908 - H 30.200732 17.409630 8.989673 - H 47.353869 15.237648 19.780003 - H 46.899607 15.973603 18.537461 - H 37.014566 3.254349 12.200438 - H 36.778555 1.759001 12.211798 - H 27.203595 15.824340 4.734235 - H 26.177047 16.936949 4.748266 - H 43.780314 6.989788 6.123450 - H 43.310190 5.965968 5.112178 - H 44.964004 15.312003 19.285807 - H 43.571446 15.194767 18.703627 - H 41.795318 22.557767 21.505021 - H 42.840145 22.793993 20.435241 - H 34.910303 24.309036 44.695381 - H 33.807226 24.622441 45.683759 - H 47.700479 49.602735 20.048216 - H 48.350452 48.509894 19.226554 - H 40.724338 6.008060 3.324372 - H 41.561031 4.935240 3.988372 - H 29.407088 7.131684 17.902654 - H 30.712459 7.533579 18.555634 - H 45.930400 29.005410 4.268835 - H 47.441902 29.079604 4.310669 - H 48.573684 9.008315 5.887990 - H 48.735220 8.377619 4.521233 - H 47.416984 23.992780 5.114021 - H 46.938118 25.345359 4.631202 - H 20.395156 7.543153 16.987816 - H 20.219039 9.023369 17.252089 - H 27.765775 19.349962 7.355933 - H 27.359238 19.736522 8.762060 - H 28.601087 7.465966 22.671695 - H 27.501668 7.603361 23.703342 - H 38.442221 20.580782 1.553732 - H 37.162664 19.991920 2.108591 - H 23.874274 1.437994 30.708108 - H 22.610454 1.917473 31.389836 - H 35.640079 10.218432 24.148656 - H 34.770271 11.086983 23.264942 - H 22.802394 14.200257 15.600439 - H 21.452082 13.887316 14.991654 - H 39.674930 4.889634 13.513549 - H 40.152735 3.773073 12.609730 - H 42.385501 20.965316 9.308503 - H 41.063041 21.110796 8.586124 - H 34.468352 6.359583 14.980003 - H 35.672466 7.276823 15.006020 - H 27.779043 10.584359 21.782285 - H 26.502849 10.010366 21.204568 - H 45.633881 16.219115 12.036876 - H 46.013717 17.651450 12.346774 - H 44.589516 14.921057 23.574321 - H 43.464985 15.633198 24.295557 - H 38.201261 48.416143 14.221333 - H 37.838378 47.254374 13.321053 - H 41.003588 25.154333 17.391680 - H 40.152255 25.079246 18.641276 - H 25.891583 1.505633 47.593124 - H 25.949122 0.731195 46.293574 - H 37.679354 6.703981 49.076331 - H 36.463026 7.310882 49.742749 - H 36.998375 12.434153 19.667054 - H 36.681254 11.706361 18.378005 - H 2.264552 3.657942 49.205734 - H 2.822172 2.250635 49.226752 - H 33.612591 13.533630 6.258847 - H 34.038232 14.299441 7.493455 - H 23.692303 11.911850 0.908573 - H 23.406759 11.986875 -0.576261 - H 30.420825 29.888781 48.371179 - H 30.555635 31.260964 47.746010 - H 29.127773 15.613887 2.420549 - H 30.431601 16.351365 2.201336 - H 37.793552 14.278946 16.685905 - H 36.869613 14.066336 17.866171 - H 36.176423 27.990374 11.473899 - H 37.550698 27.437895 11.160803 - H 46.823908 24.098244 18.794848 - H 45.615085 24.812152 18.228302 - H 33.174388 3.227139 5.462924 - H 33.940422 1.941254 5.690052 - H 28.681934 29.151175 7.780648 - H 28.186396 30.572398 7.943326 - H 49.854977 22.393072 5.478948 - H 49.544194 23.405941 4.397558 - H 1.844715 7.416726 2.151582 - H 1.123930 8.286452 3.159521 - H 32.329298 4.028161 18.808540 - H 32.251255 4.405250 17.344434 - H 44.042986 17.896212 14.612992 - H 45.272958 17.013624 14.602937 - H 4.634811 16.979323 10.283501 - H 4.411248 18.373328 9.736999 - H 34.155407 16.765320 23.684758 - H 34.459295 16.105441 25.012955 - H 41.636265 21.845515 3.770697 - H 40.724100 21.623361 4.958341 - H 31.776099 11.007167 9.314699 - H 31.458127 12.456949 9.016500 - H 48.120537 15.936352 9.377884 - H 47.429887 16.769061 10.436890 - H 39.926482 22.083482 46.529817 - H 40.474567 22.973825 47.624708 - H 33.538904 16.448377 8.196248 - H 34.991163 16.301163 7.794794 - H 47.976954 17.585695 5.804661 - H 48.503844 17.711553 4.390998 - H 39.667107 14.200908 21.484838 - H 40.698107 15.301183 21.349460 - H 32.888204 13.085751 16.028129 - H 33.938392 12.096433 16.486660 - H 41.850848 16.923569 5.720411 - H 42.205327 15.629636 5.019002 - H 40.233677 8.698051 8.160533 - H 39.235590 9.834226 8.229984 - H 43.302317 2.139143 15.395857 - H 42.325095 3.120185 14.783902 - H 37.711345 24.078987 14.821959 - H 38.075572 25.533278 15.032370 - H 29.423822 3.429544 22.685431 - H 29.634822 2.139430 21.921900 - H 29.683166 21.725057 14.746333 - H 29.644879 21.867482 16.253033 - H 48.600340 17.353839 25.208252 - H 47.475979 18.130195 24.556347 - H 37.336145 2.886592 5.874380 - H 38.799801 3.267237 5.805718 - H 38.285422 16.177630 4.804088 - H 37.110038 15.945776 5.729622 - H 27.288999 16.841962 11.556647 - H 27.786925 18.237233 11.244904 - H 36.406174 11.649235 7.407765 - H 35.584439 12.777713 6.821946 - H 36.749244 24.928093 19.164918 - H 36.314568 26.161812 19.927079 - H 36.988820 11.702757 49.600942 - H 36.497478 10.752347 48.529869 - H 25.104295 13.222660 15.660807 - H 23.802996 12.460662 15.527107 - H 46.248863 4.104088 11.753600 - H 45.078165 3.278370 12.243040 - H 22.424741 20.118415 49.474753 - H 22.902604 21.522681 49.777372 - H 0.144848 18.349428 12.673236 - H 0.733840 18.027525 11.316268 - H 24.085956 17.115875 46.145107 - H 24.363550 18.582219 45.890796 - H 27.290999 13.384985 4.393630 - H 28.637214 13.972467 4.026936 - H 34.019420 11.535830 2.323143 - H 32.572233 11.122448 2.486426 - H 44.146845 25.102197 21.635161 - H 43.943638 24.827902 20.160249 - H 29.483213 48.881798 0.516485 - H 29.173285 50.350696 0.711875 - H 34.584981 6.739516 21.436585 - H 35.424936 7.307310 22.560854 - H 31.964134 13.444651 4.831701 - H 32.895987 13.067785 3.699660 - H 32.997094 16.133070 19.741525 - H 34.016138 15.028024 19.561757 - H 41.659376 5.077602 19.574085 - H 41.871565 3.821537 18.756056 - H 25.683663 6.236577 22.673873 - H 24.903913 7.534196 22.682293 - H 29.543065 7.959773 8.707110 - H 29.919108 7.827842 10.167617 - H 38.269792 21.473460 6.235965 - H 37.636628 21.009443 7.530448 - H 40.550958 18.985644 6.133146 - H 41.600805 19.487841 5.164893 - H 43.248401 49.225527 1.349328 - H 44.251911 49.912059 0.447365 - H 30.610082 5.981639 11.205135 - H 31.855196 6.154541 10.361517 - H 34.066232 12.982330 28.740443 - H 34.049034 12.999001 27.226731 - H 29.856973 23.923745 4.618311 - H 30.269433 22.823351 3.663897 - H 44.648718 3.513273 17.681845 - H 45.541021 4.228424 16.689751 - H 27.736791 16.822522 19.674290 - H 28.182113 15.529402 19.025118 - H 39.934092 10.449348 25.735089 - H 40.834796 11.481668 26.379250 - H 47.851149 9.124626 8.862565 - H 47.017618 7.864608 8.765216 - H 30.509203 25.611112 27.231329 - H 31.883610 24.998881 27.063773 - H 28.451597 12.533350 22.798189 - H 27.526067 13.364868 21.935712 - H 31.710756 7.949613 7.895882 - H 32.984769 7.880452 8.710747 - H 48.013884 25.525907 28.054127 - H 48.691583 26.825770 28.432247 - H 47.682667 2.411451 1.658536 - H 47.784141 0.921114 1.412584 - H 45.041658 5.412477 6.479292 - H 45.569937 5.595006 7.886238 - H 41.924387 30.121745 3.295070 - H 41.293533 28.748845 3.390286 - H 31.017472 21.325851 11.902273 - H 29.969256 21.943554 11.001394 - H 29.725857 27.313837 6.864920 - H 30.949774 27.422212 7.749328 - H 37.958177 21.351663 3.907743 - H 36.753873 21.899066 4.643879 - H 27.702092 2.594067 12.917082 - H 26.281850 3.004866 13.242741 - H 37.821364 7.151549 8.517290 - H 37.583169 7.267539 7.026752 - H 43.857286 5.047837 19.009225 - H 44.193906 5.454039 20.428233 - H 49.826131 14.381386 16.103279 - H 50.148664 13.443711 17.247234 - H 41.215913 4.689805 46.374612 - H 41.602083 3.234623 46.533396 - H 41.078857 7.172879 27.257841 - H 40.703157 8.075480 28.413719 - H 0.940955 14.161093 10.894054 - H 1.471987 15.526506 11.275560 - H 2.279407 25.223747 24.183596 - H 2.743412 24.276048 23.098026 - H 38.522805 12.504529 11.055332 - H 39.541888 11.522455 11.592823 - H 23.091495 9.879103 12.074034 - H 23.311147 9.472279 13.515611 - H 42.298487 2.762745 4.562129 - H 43.495519 3.500307 4.000869 - H 43.998914 15.241084 14.811398 - H 44.868872 14.030641 14.547022 - H 27.344310 48.758699 6.241734 - H 27.499666 49.323802 4.845876 - H 25.925208 18.575384 20.489783 - H 26.457743 18.446968 19.078467 - H 39.365764 18.481890 23.899115 - H 40.074848 17.145580 23.841060 - H 38.513350 30.174150 6.356519 - H 39.661038 29.313845 6.840856 - H 31.909809 5.101687 4.878842 - H 31.218682 4.220391 5.897447 - H 40.462006 6.625684 1.030760 - H 39.404579 6.833395 2.094056 - H 39.154393 5.682833 47.363131 - H 39.315765 4.611635 48.420670 - H 40.566476 1.186179 13.325015 - H 40.209096 2.349938 14.224927 - H 41.333683 8.875744 14.526777 - H 41.610582 8.932000 13.039479 - H 42.506017 11.433047 15.377713 - H 42.109530 11.134772 13.947424 - H 27.870621 5.233540 14.518595 - H 27.137123 6.133891 13.547388 - H 40.429425 47.027600 10.130353 - H 40.136251 48.472329 9.785818 - H 46.355263 27.754025 10.320992 - H 46.310170 26.334602 10.845492 - H 37.958038 19.334715 48.728306 - H 38.233637 18.156597 47.818372 - H 23.912412 23.293948 1.174178 - H 24.956734 23.405360 0.083823 - H 49.228952 12.918572 22.210993 - H 48.351433 11.738451 22.570395 - H 45.855581 22.731487 2.451716 - H 45.743093 23.840601 3.475976 - H 29.496764 6.312829 15.742453 - H 30.344621 6.493651 14.501349 - H 25.082748 2.832300 18.905946 - H 25.539827 1.403129 18.704837 - H 36.336408 2.219520 10.002332 - H 35.824732 2.776713 8.690990 - H 33.792724 1.665713 16.474653 - H 33.233617 1.013793 17.721367 - H 26.720186 18.239318 24.058105 - H 25.481686 18.639380 24.831385 - H 23.740714 12.374057 24.016093 - H 22.676566 11.328637 23.758058 - H 47.067158 11.093186 5.062195 - H 46.757516 10.404718 3.749934 - H 23.832074 12.948763 5.372089 - H 23.366130 11.596161 4.876852 - H 40.860290 8.094192 23.981273 - H 41.561126 7.056569 24.832192 - H 36.282282 7.069004 5.620325 - H 34.802581 6.757712 5.546310 - H 39.128166 8.888690 3.261667 - H 39.553136 9.173479 1.836820 - H 36.272167 9.420702 14.036510 - H 35.369762 10.519476 13.516649 - H 24.937785 7.914116 8.000962 - H 23.801010 7.539991 8.928146 - H 24.816520 5.709407 25.751548 - H 24.835210 4.645832 24.674350 - H 32.101536 22.315550 10.119774 - H 31.159488 22.756560 9.019796 - H 32.648302 16.242332 13.688802 - H 31.266004 16.465370 13.113127 - H 33.080322 15.366531 0.244276 - H 33.582042 16.130390 1.451211 - H 21.481416 13.163595 22.682598 - H 22.100236 12.169916 21.722619 - H 35.217922 8.554578 20.166207 - H 34.677014 9.967970 20.206646 - H 30.184071 47.641278 48.532140 - H 29.472341 46.656646 49.435376 - H 45.933767 8.833854 25.653671 - H 46.529495 9.119142 24.291462 - H 32.082523 22.726742 21.572961 - H 32.981793 23.221860 20.460277 - H 38.180759 17.480774 17.374039 - H 37.983860 16.286576 18.283444 - H 49.055876 22.869950 23.753590 - H 47.738268 22.138805 23.607875 - H 29.175473 17.264718 12.862067 - H 29.724622 18.123892 13.981063 - H 38.478059 9.067575 10.291216 - H 38.094059 9.136656 11.753976 - H 34.242983 2.549602 12.931221 - H 35.440357 2.814702 13.818866 - H 23.473101 2.247881 5.647964 - H 23.618666 1.223552 6.753160 - H 36.829018 8.212545 16.417154 - H 36.013675 7.706003 17.587849 - H 34.015688 3.823347 2.502751 - H 35.204420 3.524597 1.614179 - H 38.366088 1.010445 1.477140 - H 37.408829 -0.156105 1.355852 - H 36.458124 12.404062 11.091916 - H 36.671175 13.626603 10.224796 - H 30.997716 17.661536 5.957285 - H 31.708802 18.571078 4.978006 - H 35.599106 7.011635 8.696636 - H 35.321518 7.493223 10.104796 - H 31.828210 8.170974 13.957550 - H 31.915472 7.112695 12.878511 - H 21.815255 21.808688 17.589860 - H 21.904796 20.891508 16.388753 - H 32.289941 24.885493 14.571636 - H 33.379407 24.158953 15.331305 - H 23.521158 2.630020 9.938655 - H 24.610055 3.194314 10.826221 - H 29.221434 29.123155 28.396857 - H 29.862484 28.923575 27.039980 - H 31.333127 20.710188 17.467089 - H 30.051696 20.896413 18.251405 - H 35.714225 12.739317 13.367098 - H 34.518915 12.441578 12.487052 - H 45.884836 20.517008 6.618675 - H 46.623286 21.494951 7.507616 - H 43.978889 8.023406 23.052408 - H 43.853844 8.745465 24.377130 - H 45.624545 11.992618 16.705990 - H 44.293831 12.061677 17.424547 - H 33.553767 47.732871 20.587336 - H 33.711650 48.572237 21.837309 - H 26.192542 3.252444 8.062056 - H 25.321065 2.951800 6.861208 - H 41.424378 6.860831 10.325574 - H 41.598877 5.500362 10.966331 - H 32.636500 16.699391 4.338589 - H 33.249838 15.355179 4.008729 - H 26.748123 9.041119 4.724729 - H 26.906186 9.169396 3.224577 - H 42.551773 16.643133 15.577486 - H 41.924643 16.457971 16.942886 - H 23.870296 18.953376 9.186482 - H 23.418669 18.521158 10.565291 - H 49.075041 27.384342 25.963673 - H 47.731985 26.759302 25.651547 - H 27.599511 15.640108 24.333595 - H 26.874852 15.757401 23.009583 - H 41.125372 16.911897 9.282583 - H 40.096463 15.906351 8.811288 - H 26.367915 8.911826 15.383751 - H 26.495885 9.193972 16.865612 - H 48.348242 16.923495 21.100251 - H 47.356076 17.593569 22.026806 - H 26.300611 12.599110 1.873697 - H 27.781101 12.768233 2.140985 - H 26.690499 20.547254 11.055731 - H 25.753444 19.552386 10.404531 - H 43.314559 24.891747 25.337101 - H 41.996998 24.847714 26.081405 - H 35.562773 4.313827 9.490481 - H 35.873806 5.256167 10.633787 - H 28.998086 6.990056 2.361591 - H 29.423678 5.539540 2.279311 - H 40.840391 14.914676 14.816807 - H 39.721007 15.790966 14.296242 - H 25.430947 7.812510 0.157248 - H 25.701509 6.904348 1.337897 - H 35.091505 19.896611 10.286662 - H 36.222019 19.298347 11.096547 - H 36.873553 4.476892 3.332473 - H 36.496025 4.879560 4.742163 - H 34.160087 20.347462 20.074747 - H 34.948038 21.608077 19.788607 - H 29.493969 10.878873 2.404539 - H 30.915701 11.089577 1.928959 - H 42.388949 14.175821 8.176876 - H 42.563830 15.547765 7.561180 - H 25.709358 5.676281 16.308442 - H 26.840049 4.737845 16.672818 - H 26.993616 19.225252 47.644247 - H 26.550768 18.502917 48.898843 - H 36.396773 21.783463 11.745336 - H 37.176028 23.050936 11.465754 - H 30.645177 10.398056 17.793479 - H 30.619935 11.357491 18.964266 - H 44.304245 17.255291 18.643808 - H 45.415161 18.160599 18.155773 - H 31.507883 21.134788 2.587119 - H 31.812942 19.693758 2.237452 - H 40.028290 1.910812 11.135765 - H 38.786099 2.745646 10.907929 - H 44.381349 48.794964 16.497663 - H 45.375662 49.833158 16.022909 - H 30.365754 6.427586 7.405706 - H 29.385282 7.255386 6.602388 - H 28.146119 24.473463 8.510136 - H 27.620412 23.377155 7.608118 - H 42.474269 5.965166 14.403358 - H 43.704351 5.463023 15.129062 - H 37.198491 2.059209 3.696446 - H 36.081214 1.838281 2.699059 - H 38.170644 12.521348 15.054165 - H 38.844487 13.810821 14.635726 - H 45.754564 13.506795 22.096220 - H 46.406344 13.253834 23.439011 - H 47.783997 15.341368 4.273780 - H 46.352081 15.135292 4.719922 - H 37.893081 18.374652 40.933063 - H 39.307540 17.856387 41.083404 - H 32.685113 6.027097 31.724252 - H 33.743278 7.076625 31.458410 - H 46.102971 4.056071 44.789295 - H 47.007692 4.447719 45.938201 - H 28.831096 16.873793 29.219706 - H 28.989789 17.940229 30.282451 - H 36.442148 19.879683 45.170691 - H 36.850989 19.823469 46.627257 - H 27.874642 12.656791 31.664962 - H 28.668302 13.355566 30.581582 - H 34.410770 17.792897 32.544114 - H 33.018138 18.092186 32.031381 - H 38.990170 2.010233 44.577228 - H 38.780688 1.697655 43.110836 - H 39.064822 8.234872 16.728407 - H 38.907550 6.928958 15.978907 - H 44.501652 2.517594 0.328849 - H 45.736850 1.724239 0.698670 - H 31.538580 9.643339 25.653291 - H 32.524058 10.641089 26.223573 - H 40.603572 15.801626 37.846411 - H 41.136894 14.437015 38.227593 - H 31.156267 10.367384 27.856984 - H 30.401036 11.649115 28.137496 - H 36.733344 25.407024 43.392841 - H 36.517497 23.930284 43.138788 - H -0.420602 18.471370 45.851803 - H -0.566617 19.935814 46.206737 - H 25.459151 11.920923 28.286088 - H 26.472791 11.877254 29.409708 - H 37.846105 24.362242 25.203463 - H 37.476537 25.464750 26.172892 - H 38.962695 13.044807 1.318720 - H 40.259209 13.738776 1.678378 - H 37.716392 44.523229 1.574221 - H 37.329493 45.890398 1.051677 - H 21.493463 9.091697 32.146456 - H 21.291990 7.604528 31.947376 - H 35.018298 16.667214 34.243253 - H 34.449288 16.486800 35.634502 - H 39.146734 22.907642 28.527707 - H 38.779029 21.462047 28.268970 - H 31.842795 22.638912 36.479674 - H 32.689994 23.360139 37.506311 - H 30.147528 23.549967 38.070058 - H 29.313385 22.365708 37.630024 - H 33.900634 8.827229 32.924542 - H 34.823915 9.893262 33.475015 - H 48.281663 10.587970 37.125481 - H 47.235133 10.998001 36.111309 - H 28.901936 19.165882 47.444143 - H 30.113719 19.684339 46.699374 - H 45.122347 17.225567 45.506536 - H 46.093477 18.367463 45.718373 - H 42.950796 26.958850 40.548674 - H 43.152803 27.457712 41.963674 - H 43.983692 10.623333 48.154079 - H 44.776395 11.838070 48.587589 - H 40.072427 23.252060 19.550230 - H 38.586664 23.136349 19.283745 - H 32.485255 15.119872 24.495450 - H 31.112390 14.759916 23.968602 - H 36.460632 4.871888 0.041335 - H 36.800212 3.424654 -0.245185 - H 1.064091 3.570112 22.680978 - H -0.200853 3.404132 23.496001 - H 33.579351 4.154445 33.556620 - H 34.111254 2.838039 33.031213 - H 1.918840 13.090503 26.213918 - H 0.635787 12.371416 25.855334 - H 48.218717 10.960033 28.428414 - H 47.794535 11.936906 29.504371 - H 49.328379 19.561628 25.306136 - H 49.143850 21.023173 24.957235 - H 40.220460 8.025487 45.630852 - H 38.729922 7.999474 45.367201 - H 27.289293 48.508913 45.664600 - H 28.194540 48.954606 44.535981 - H 41.261193 24.057991 41.252539 - H 40.961390 24.863396 40.006210 - H 27.167180 14.953836 28.831583 - H 27.387114 13.569322 28.260054 - H 27.070716 13.626365 37.517594 - H 25.609010 13.232282 37.514836 - H 34.896739 1.795093 48.463664 - H 34.865157 3.266967 48.816486 - H 45.134218 26.713353 39.871466 - H 46.020539 27.807464 39.315362 - H 32.214002 7.763763 28.828910 - H 30.978302 7.743583 27.954534 - H 26.383081 1.493975 27.938649 - H 25.003779 0.932963 27.665363 - H 44.440420 3.040800 33.365324 - H 44.772541 3.963085 34.519005 - H 41.808466 16.463782 43.088151 - H 41.208058 16.467857 44.477896 - H 40.119508 15.411462 40.175948 - H 38.624001 15.285207 39.977415 - H 43.081520 22.409655 24.583070 - H 43.387053 21.024105 25.111081 - H 40.879178 8.671603 39.024777 - H 41.203039 9.596031 37.870462 - H 40.626726 49.185118 50.387685 - H 39.443386 49.087101 49.448539 - H 42.115932 20.957956 44.595504 - H 42.814380 22.195294 45.118056 - H 25.232964 21.646127 35.065646 - H 24.597944 22.244866 33.828651 - H 31.478003 15.526445 35.034674 - H 30.995486 16.916566 34.678812 - H 33.815949 8.572713 37.988857 - H 33.338011 7.136975 37.942708 - H 33.992494 49.592295 24.170184 - H 32.828745 48.845449 24.786466 - H 35.280109 3.277570 25.591542 - H 35.356610 4.506532 26.472278 - H 34.919461 1.546715 44.746330 - H 36.285245 1.704674 44.112627 - H 33.720521 17.329231 29.308890 - H 34.669348 18.457175 28.963398 - H 41.655713 3.846691 41.555886 - H 42.002109 2.708019 40.620294 - H 33.758889 1.657032 1.715641 - H 32.752084 1.281877 0.649105 - H 32.550707 1.115046 26.592380 - H 32.468916 2.085459 25.433284 - H 37.097198 49.947038 45.628193 - H 38.597435 49.824536 45.466403 - H 34.837033 48.374541 40.014499 - H 36.329306 48.120667 40.038257 - H 47.936656 49.036339 41.024469 - H 47.463032 48.031368 39.996069 - H -0.248984 22.590728 38.511426 - H 1.101187 21.958788 38.775215 - H 45.882845 5.880471 24.283998 - H 45.073616 5.174853 23.216689 - H 33.235515 19.989864 33.118286 - H 33.536468 20.791886 34.366518 - H 42.435873 11.277933 36.747437 - H 43.351548 10.610597 37.751477 - H 30.352878 21.940962 31.593246 - H 30.693833 21.858690 30.120536 - H 25.449572 15.175677 41.181841 - H 25.694195 15.283728 42.671935 - H 36.348361 1.769633 29.328344 - H 34.907549 2.233161 29.295187 - H 41.750823 47.753974 36.199503 - H 40.361330 47.674418 35.603789 - H 40.122952 3.410775 0.594234 - H 39.508930 4.765894 0.874456 - H 34.861102 12.019459 40.472752 - H 34.483082 10.761204 39.720562 - H 32.348652 28.302393 36.608659 - H 33.310382 29.133085 37.431412 - H 41.619567 19.273703 20.104624 - H 41.439668 20.775366 20.037252 - H 31.557670 18.523438 39.970040 - H 30.832100 19.350748 38.930327 - H 29.290067 -0.252422 27.577904 - H 29.851751 0.249946 28.890929 - H 33.463073 12.782741 44.283244 - H 32.360231 13.664223 43.736781 - H 27.421970 21.645122 1.335635 - H 27.899670 20.577935 0.373964 - H 48.707726 16.047845 46.044947 - H 49.925005 15.774180 45.187489 - H 40.319490 28.617405 28.797953 - H 39.812636 29.856226 29.505284 - H 42.469254 44.427944 43.465316 - H 42.360749 45.807420 44.079455 - H 43.257505 18.605369 2.791715 - H 42.669404 18.059558 1.507922 - H 45.346783 4.237500 40.925278 - H 46.804603 4.329843 40.527624 - H 45.459579 6.123720 2.664783 - H 45.669430 4.928481 3.569914 - H 45.945465 11.058835 37.927607 - H 45.347652 10.154106 38.984007 - H 36.368912 9.429761 29.597841 - H 36.243589 10.374847 28.421830 - H 43.515205 22.539865 28.190237 - H 43.766838 22.880139 26.736693 - H 33.812051 13.862169 21.589559 - H 32.833663 13.664285 22.727756 - H 45.259401 6.915739 34.163254 - H 45.684546 7.582279 32.872180 - H 41.426922 6.815380 39.815125 - H 40.781336 7.279482 41.103427 - H 44.817124 5.313518 46.398515 - H 46.128502 5.733201 47.027839 - H 40.631990 4.461374 32.180781 - H 39.716593 4.765965 31.014089 - H 24.132721 12.612828 32.318610 - H 25.534885 12.067209 32.486333 - H 32.604503 20.704048 40.131150 - H 32.345582 22.118361 40.605041 - H 29.617890 10.760476 31.782079 - H 29.446137 9.444703 32.510871 - H 36.056220 -0.513072 48.323631 - H 34.930698 -0.285204 47.337136 - H 31.314996 24.617146 43.903075 - H 30.265274 25.632302 44.302368 - H 29.903788 13.601626 44.050416 - H 30.570616 13.046573 42.809791 - H 41.184853 4.333528 43.967419 - H 40.108084 3.463809 43.354188 - H 40.829075 11.008252 43.590173 - H 40.692796 12.003960 44.722379 - H 28.794973 25.676812 29.714011 - H 29.949371 25.840340 30.679680 - H 40.475760 7.758327 36.774654 - H 40.505648 6.257091 36.581543 - H 34.853361 14.620042 37.595164 - H 33.763322 14.873366 38.614740 - H 32.368544 1.608971 45.003635 - H 31.033163 2.043828 44.438345 - H 46.739536 24.037079 49.064869 - H 46.710949 25.477739 49.529170 - H 36.929635 11.707425 26.056343 - H 37.646447 10.497338 26.616491 - H 27.389820 10.748783 30.860610 - H 26.019704 10.237659 31.252309 - H 43.056914 15.006833 41.748587 - H 44.482811 14.500580 41.699380 - H 27.236225 4.750054 39.829025 - H 28.053488 3.620941 39.238194 - H 27.509292 16.754764 32.739172 - H 26.137585 16.148426 32.945736 - H 34.024604 22.084375 25.810071 - H 35.497579 22.395534 25.650633 - H 27.658297 2.051229 32.618377 - H 27.862837 1.200445 31.382973 - H 40.901371 24.230770 30.032859 - H 39.547645 24.895562 30.164670 - H 26.084499 16.947368 44.634547 - H 26.750338 16.869858 43.277143 - H 48.628453 1.024738 38.047102 - H 47.414976 0.205401 38.431880 - H 29.488492 9.433717 38.928376 - H 30.131475 9.183952 37.580754 - H 45.333072 2.573797 28.021270 - H 44.740144 3.894809 28.463150 - H 26.081802 47.120049 36.917723 - H 27.135440 48.060523 36.372516 - H 34.545102 13.836105 35.123963 - H 33.216468 14.061933 35.813622 - H 39.613664 16.076183 1.194846 - H 40.712812 15.698665 0.224666 - H 39.511481 15.541611 27.907406 - H 38.545858 14.474838 27.436808 - H 32.639226 12.023809 39.072276 - H 31.372199 11.293636 38.680631 - H 44.631016 24.980855 37.250723 - H 43.623316 23.982970 37.780499 - H 37.147618 16.161980 49.532448 - H 35.680665 15.940787 49.834140 - H 33.625471 3.558376 45.629819 - H 33.969331 2.529770 46.686051 - H 46.021520 18.555159 36.247303 - H 44.552494 18.883786 36.408123 - H 32.537117 6.723667 42.204079 - H 33.410691 7.638422 43.035937 - H 36.031885 28.909439 25.531770 - H 36.757834 28.298313 24.352186 - H 41.608295 19.230265 24.552998 - H 41.362417 20.629301 25.076578 - H 26.100801 17.357241 28.223847 - H 26.017231 17.523336 29.726286 - H 26.709779 10.714515 25.692861 - H 26.837160 11.616521 26.902015 - H 43.439390 24.030897 43.780831 - H 43.073281 24.430086 45.194517 - H 37.327970 50.218481 31.951262 - H 37.447194 48.849919 32.587438 - H 25.036154 11.154137 36.749360 - H 25.330330 9.718396 37.128836 - H 42.422124 18.149833 41.250972 - H 43.458503 18.346397 42.336871 - H 42.684318 25.153962 32.528794 - H 43.605034 24.655801 31.435170 - H 38.505982 10.755628 44.088432 - H 37.452063 11.667804 44.679266 - H 36.033423 23.205055 33.305977 - H 36.444520 23.730883 31.947154 - H 26.016519 4.816921 42.075464 - H 26.385165 6.284787 42.112416 - H 35.325972 9.515481 2.407563 - H 35.587633 10.414729 3.597008 - H 41.947278 24.124166 49.011118 - H 42.289295 24.858124 47.731968 - H 26.032660 26.335487 31.072554 - H 24.568409 26.656652 30.861092 - H 30.462583 18.632138 24.447174 - H 31.117824 17.973711 23.251754 - H 28.887293 14.551759 36.899996 - H 29.557841 15.713837 36.198686 - H 37.003845 5.751309 33.998563 - H 35.758541 4.892908 34.063837 - H 44.705563 16.887468 41.738313 - H 46.178845 17.215437 41.855674 - H 29.240631 15.585127 41.869927 - H 30.422778 15.832142 42.782839 - H 45.510515 18.135059 48.526171 - H 46.231224 19.278222 47.843784 - H 36.667027 26.029792 34.353585 - H 35.934676 26.996018 35.260209 - H 40.178147 26.316892 44.641537 - H 38.852054 26.572232 43.957306 - H 39.933271 20.780492 30.916600 - H 41.285608 21.198460 30.379588 - H 36.133758 17.791476 27.382897 - H 36.962585 17.310724 26.210797 - H 21.758478 20.102943 43.587905 - H 21.922201 19.076306 44.688408 - H 31.651442 4.215505 41.605511 - H 32.732296 3.343174 42.207747 - H 26.305695 16.149401 39.076524 - H 25.544084 14.885122 38.739715 - H 36.924897 19.992555 25.104118 - H 37.611198 19.844170 23.762899 - H 39.667619 22.983910 35.228608 - H 39.606615 21.625009 35.893109 - H 34.028858 10.049147 42.214627 - H 35.225016 9.230647 42.651845 - H 25.236489 13.714357 22.941784 - H 25.455805 14.242140 21.539914 - H 38.642119 15.870141 32.023480 - H 38.437376 17.014890 32.992772 - H 38.151605 2.398709 30.436152 - H 38.721115 1.973014 29.099613 - H 4.589105 18.400543 38.127789 - H 4.682438 19.438473 37.029660 - H 31.373202 10.577732 29.978811 - H 31.901384 9.591625 30.998866 - H 47.039281 49.494953 22.463345 - H 45.854310 49.801183 21.572299 - H 39.334732 23.822310 37.415340 - H 39.869527 25.196081 37.759787 - H 35.167318 1.405175 38.406667 - H 33.962879 2.318822 38.326223 - H 45.484005 13.966206 34.654336 - H 45.644448 13.627214 36.121046 - H 2.532227 18.173128 30.386739 - H 1.566713 17.686898 29.326900 - H 28.117364 25.499853 37.515527 - H 27.508095 26.481678 36.537412 - H 29.436397 22.611455 45.125689 - H 29.686652 21.156886 44.788794 - H 40.161780 16.807066 35.499741 - H 39.212586 16.838041 36.678709 - H 31.484769 30.315761 37.626383 - H 30.251644 30.230809 38.500501 - H 34.410103 18.740903 43.923026 - H 33.170799 18.701675 44.791636 - H 46.058428 13.341740 26.116781 - H 45.865073 14.843233 26.121981 - H 28.071863 7.313877 39.602804 - H 27.796827 8.725081 40.076886 - H 43.124514 19.468267 38.241661 - H 43.514829 18.011459 38.373041 - H 40.863199 14.876966 48.043273 - H 40.919446 16.389819 48.045669 - H 34.499134 24.785095 27.243914 - H 35.418398 24.745941 26.041701 - H 36.282782 12.548998 24.203208 - H 37.533467 13.375536 23.992217 - H 40.411563 14.086584 31.679372 - H 41.026761 15.335072 31.083801 - H 30.416097 10.080445 42.516131 - H 30.833547 8.928528 41.626909 - H 35.765670 5.763049 40.666454 - H 34.664092 5.719763 41.704022 - H 1.534944 19.488599 42.664195 - H 1.393310 18.079378 42.129469 - H 42.347038 13.209246 25.018449 - H 43.773437 12.917437 24.603565 - H 38.957302 24.552946 21.266169 - H 39.472541 25.386476 22.420141 - H 40.757337 45.001832 1.451291 - H 40.952416 43.532620 1.759926 - H 36.968084 9.903325 34.564128 - H 36.367094 8.545763 34.860321 - H 41.635077 24.645001 34.808830 - H 42.257826 24.929137 36.159144 - H 46.470892 5.618168 35.553269 - H 46.002073 6.445363 36.731340 - H 39.101326 17.611318 44.439157 - H 40.091128 18.723711 44.165717 - H 40.249138 17.775591 46.334984 - H 40.878484 18.704950 47.350913 - H 32.125940 1.717810 29.120844 - H 31.623303 1.948139 30.530170 - H 40.950114 43.804192 36.109347 - H 39.922063 42.830594 36.645176 - H 29.400917 16.235709 25.906250 - H 30.211051 17.019638 26.916712 - H 37.202130 7.523138 31.622870 - H 37.085414 8.792670 32.439302 - H 45.276450 3.339974 24.466546 - H 45.936203 2.821331 23.206533 - H 40.687001 13.058639 46.998480 - H 39.935813 12.591876 48.227196 - H 31.698666 8.392888 21.595610 - H 31.010679 9.644645 21.093940 - H 33.719271 11.751730 21.372164 - H 33.100780 10.415573 21.724370 - H 26.877972 22.505695 46.573875 - H 25.559803 23.170729 46.239129 - H 40.680738 20.785772 42.781335 - H 40.094708 20.998604 44.160888 - H 40.819303 18.506641 37.012392 - H 40.014834 19.688075 36.513456 - H 45.132486 1.606336 48.033879 - H 46.429290 1.732140 47.262927 - H 32.269553 6.237227 20.800252 - H 32.585282 7.258151 19.727907 - H 24.847438 5.798241 29.662131 - H 25.826582 5.229181 28.657470 - H 28.240362 8.704950 45.679213 - H 27.506142 7.687700 46.526572 - H 26.996161 5.678638 47.207931 - H 27.554957 6.319523 48.460492 - H 30.729958 16.916200 45.109423 - H 31.824972 17.225916 44.110967 - H 34.874973 22.341675 28.036526 - H 36.009766 22.937989 28.841852 - H 28.013489 22.836092 42.089811 - H 27.751812 23.798649 43.228628 - H 46.549994 25.809928 33.615832 - H 47.042072 26.941865 32.739205 - H 37.467699 14.971134 35.715834 - H 36.599638 16.076907 36.277645 - H 39.951645 22.058489 40.995001 - H 41.426658 22.327986 40.786188 - H 45.670231 11.535747 28.508217 - H 44.345463 10.892321 28.858771 - H 35.383706 20.259650 40.842728 - H 34.819805 21.513749 41.476090 - H -0.587265 13.302344 38.938052 - H 0.507575 12.459809 39.557208 - H 46.453018 4.603733 21.254827 - H 45.976769 6.033430 21.399914 - H 24.218824 9.356404 22.028678 - H 24.410206 10.824505 22.344825 - H 37.467505 19.663712 32.893148 - H 37.110740 21.126543 32.735866 - H 40.879115 50.089840 42.677100 - H 41.525867 48.814847 42.179104 - H 30.966678 10.832415 33.647358 - H 32.463830 10.631630 33.747947 - H 29.991259 25.494473 38.778072 - H 30.356146 25.976420 37.390095 - H 35.797451 20.178350 34.408340 - H 35.406074 18.923355 35.159145 - H 29.999999 19.360400 41.242707 - H 28.612899 19.937763 41.428450 - H 26.707490 27.269809 41.277060 - H 26.601990 27.030090 39.785986 - H 36.498387 9.555861 0.310978 - H 37.226100 8.840614 1.429348 - H 45.762405 47.742308 37.919856 - H 44.746127 47.340321 38.967463 - H 30.547767 6.125565 31.501266 - H 31.016524 5.872196 30.084238 - H 34.621848 1.069587 40.335107 - H 34.640302 1.436948 41.803644 - H 24.379944 11.116404 20.192183 - H 25.164797 10.860427 18.923177 - H 2.899681 48.377757 33.742435 - H 2.768430 46.879450 33.914901 - H 26.280774 3.217189 31.012326 - H 26.559079 3.043466 29.534401 - H 37.870578 18.603212 21.594456 - H 36.781200 17.738472 22.192265 - H 28.445462 22.527736 30.239523 - H 27.638423 22.069117 29.043591 - H 37.083233 29.526039 40.922039 - H 37.581796 30.691583 41.749588 - H 48.053248 15.352013 31.217468 - H 47.133003 14.273634 30.686296 - H 46.231993 25.486798 30.795504 - H 47.110849 26.537432 30.150773 - H 25.658694 5.133204 4.507051 - H 24.165561 4.886568 4.547271 - H 37.524964 9.595977 45.681481 - H 36.582048 8.930724 46.661402 - H 45.530013 16.151855 33.474519 - H 46.025081 15.139816 32.463291 - H 42.662755 0.799413 3.123890 - H 41.172210 0.672709 3.356520 - H 44.303698 18.769562 31.520602 - H 44.437758 17.803646 30.362616 - H 36.120636 10.121852 38.199266 - H 34.811681 10.304155 37.460824 - H 20.472943 1.161260 25.146313 - H 20.733788 1.471109 23.687599 - H 44.857869 21.932329 38.193853 - H 43.428414 22.067952 37.714102 - H 34.477545 11.882154 35.694311 - H 33.279582 10.962791 35.801794 - H 31.495371 5.230363 39.725992 - H 29.992544 5.244998 39.908176 - H 35.986009 13.836619 31.270682 - H 34.638999 13.153824 31.164617 - H 34.265731 24.978969 38.427086 - H 33.255344 25.907894 39.065921 - H 36.239813 16.375987 32.491186 - H 35.030543 15.505074 32.224590 - H 43.979439 12.268383 35.254486 - H 43.185381 11.217488 34.508171 - H 42.153544 17.914792 30.875039 - H 40.981446 18.834275 30.605535 - H 40.774735 19.243615 39.093080 - H 41.031993 20.094339 40.318634 - H 43.167332 0.092635 29.739396 - H 42.026581 -0.207625 28.790488 - H 36.980852 4.069309 28.400549 - H 36.910774 5.555497 28.120856 - H 29.292557 8.285553 43.863443 - H 30.145758 9.312851 44.576607 - H 45.258990 0.755826 30.264897 - H 46.205020 1.930451 30.133837 - H 43.414544 10.443926 32.189050 - H 44.858666 10.839320 31.965287 - H 39.893247 0.692985 27.470417 - H 40.677673 1.804507 28.134563 - H 40.204726 11.223637 40.946997 - H 39.000363 12.041743 41.361854 - H 23.041692 7.784822 30.598238 - H 24.483584 8.234078 30.703177 - H 28.800519 1.697199 34.712019 - H 29.304194 3.094928 34.421225 - H 39.039631 10.579116 36.307149 - H 39.748713 11.373993 35.231385 - H 28.774770 7.154634 32.949325 - H 30.180777 7.279913 33.496450 - H 38.013792 12.445621 27.617398 - H 38.073141 13.132142 28.965383 - H 38.043332 13.699599 42.697557 - H 39.261646 14.292548 42.022266 - H 28.009639 14.914495 26.585099 - H 28.726264 13.968974 25.644709 - H 30.951246 15.093920 37.811841 - H 31.648947 13.949489 38.515678 - H 43.562524 3.625835 45.684124 - H 44.779435 2.887779 46.200164 - H 38.321701 2.519659 46.840946 - H 39.002664 3.725329 46.228948 - H 44.898275 2.701936 42.361115 - H 43.726673 3.587085 41.992665 - H 42.188112 19.001804 26.617454 - H 43.546705 18.590690 27.143863 - H 40.387971 7.735009 33.970949 - H 40.202251 9.129367 34.530565 - H 41.779669 21.950157 36.562018 - H 42.087186 20.467975 36.583618 - H 27.238307 14.000133 17.614160 - H 27.813063 13.212317 18.772131 - H 32.348992 27.050544 43.816802 - H 32.643743 28.188853 44.770358 - H 28.334668 12.926789 35.670668 - H 27.653063 13.249465 34.357965 - H 28.193702 24.958606 27.034954 - H 28.371907 24.212134 28.339914 - H 32.090492 26.095193 35.225421 - H 32.672336 25.663764 36.554790 - H 26.215512 20.721986 32.851849 - H 26.069616 21.682934 31.691165 - H 36.186016 6.522045 36.256597 - H 35.449768 7.773183 36.686118 - H 40.808647 2.744038 33.999136 - H 41.883960 3.795844 34.170312 - H 43.515187 19.376069 17.331126 - H 43.413025 20.553540 18.277181 - H 39.977742 26.361484 41.764472 - H 38.646037 26.273774 41.049794 - H 37.755879 3.579119 43.417886 - H 37.123595 3.700367 44.788073 - H 34.956762 10.152901 46.334046 - H 34.272996 9.571975 47.553425 - H 42.636607 9.246091 46.945144 - H 44.034538 9.047327 46.399089 - H 20.361378 4.416581 39.615577 - H 18.936270 4.319726 39.113999 - H 45.027946 23.275322 30.267306 - H 45.500155 23.864663 28.955212 - H 24.327959 6.130739 33.903514 - H 24.222870 7.540985 34.443937 - H 27.746065 11.265386 37.190625 - H 29.174992 11.559106 37.595337 - H 29.400222 18.164784 32.328084 - H 30.071175 16.831070 32.578931 - H 45.618040 8.777303 42.204232 - H 44.993575 10.156149 42.231073 - H 41.894770 0.194586 39.846418 - H 43.073523 0.650329 40.679927 - H 25.561939 16.283123 35.146477 - H 26.201836 16.292887 36.518458 - H 38.034317 6.701105 37.358640 - H 38.130751 6.627227 38.867659 - H 45.820080 7.585648 39.113069 - H 45.628647 8.073273 40.533445 - H 47.940477 21.679034 2.460763 - H 47.939296 22.826301 1.473001 - H 41.470291 28.430731 19.877659 - H 40.708263 27.506664 18.951748 - H 39.908860 5.979088 42.617998 - H 39.523870 7.186012 43.446860 - H 41.217193 2.937155 30.380412 - H 42.123044 2.330106 29.330259 - H 30.068454 4.226100 43.993488 - H 29.531554 4.701515 45.326760 - H 49.893384 20.470621 27.355767 - H 50.083161 21.001853 28.760642 - H 42.693513 2.040516 17.711928 - H 43.120567 1.947273 19.161351 - H 48.402585 18.607172 27.917066 - H 47.915873 18.402418 29.335897 - H 25.844337 3.446317 43.811962 - H 25.385229 2.644857 42.612471 - H 33.191374 21.027149 37.289597 - H 34.135173 20.194182 36.448584 - H 29.975974 2.287094 49.068328 - H 29.636020 1.095373 48.198772 - H 38.132058 13.002434 31.424506 - H 38.107161 14.299947 30.644932 - H 31.780237 11.375850 48.174390 - H 31.404674 9.936709 48.456736 - H 35.112670 43.363990 49.597673 - H 35.366358 41.947964 50.069273 - H 27.032205 22.120708 37.046307 - H 25.832421 21.342594 37.543250 - H 46.599534 2.105149 37.926058 - H 46.118158 3.240836 38.803776 - H 41.850848 20.395848 32.723800 - H 42.870250 20.589046 33.826247 - H 38.870917 49.234561 39.507637 - H 37.859352 49.756253 38.509404 - H 32.979926 7.987113 47.923549 - H 33.008982 8.607875 49.304021 - H 42.649240 16.202607 38.833577 - H 43.600701 16.338493 40.003257 - H 45.270209 9.767205 1.770069 - H 45.145401 10.498620 0.450466 - H 37.195997 2.446448 41.155341 - H 37.652504 1.006171 41.250734 - H 35.863010 19.720690 42.747700 - H 36.767071 18.566113 43.123894 - H 35.745469 0.340315 21.751773 - H 34.621607 0.941009 22.569083 - H 33.771672 11.826419 25.114961 - H 32.714661 12.905540 25.215569 - H 48.491207 5.903227 47.816888 - H 47.484334 5.249028 48.738910 - H 44.267505 5.923650 30.522396 - H 45.507341 6.664286 30.068347 - H 33.211068 11.624465 30.404445 - H 34.663519 11.408287 30.036274 - H 23.125209 14.832010 29.193544 - H 24.049251 15.325221 30.286605 - H 39.408501 19.576058 34.704459 - H 38.158107 20.410722 34.882633 - H 23.404602 19.029229 30.929012 - H 24.717609 19.780320 30.867618 - H 37.206836 16.002494 43.992788 - H 38.041931 16.687881 42.932242 - H 35.042925 29.461012 33.728219 - H 36.351660 30.181721 33.483911 - H 47.579253 18.978842 43.860989 - H 46.287006 19.693856 43.528199 - H 32.513791 7.041766 25.486693 - H 33.234270 8.143170 26.234834 - H 37.637829 26.064539 30.316693 - H 38.558262 27.258548 30.454690 - H 43.868433 13.464347 28.216856 - H 43.313763 14.656215 28.967647 - H 41.318903 9.777243 29.941643 - H 41.255890 10.575874 28.657075 - H 30.393564 7.135880 45.726759 - H 29.625167 6.622299 46.925798 - H 49.002271 13.046226 44.035343 - H 48.191849 11.875500 43.521037 - H 4.512123 19.915393 41.696981 - H 3.649572 18.704933 41.984533 - H 34.293196 22.529146 46.214471 - H 35.069737 21.231194 46.279290 - H 38.074428 18.920071 27.819889 - H 39.511934 19.371746 27.966388 - H 32.757169 14.635601 27.747032 - H 31.545334 14.745007 26.846265 - H 46.558555 19.093148 38.524167 - H 46.390842 17.596475 38.678231 - H 45.497555 24.560168 26.265404 - H 45.182928 26.029225 26.451890 - H 31.354503 16.762849 30.614441 - H 32.507518 15.861365 31.001453 - H 0.509846 15.916719 24.365407 - H -0.326704 15.263510 25.444943 - H 34.881476 13.664332 42.559147 - H 35.487124 14.977443 42.111011 - H 36.514638 13.086357 34.267684 - H 35.459705 12.921100 33.194511 - H 40.169921 11.663484 31.905174 - H 40.479772 12.552612 33.090644 - H 38.682996 9.436879 30.987994 - H 39.797675 9.208090 31.986514 - H 38.352209 45.822817 34.717029 - H 38.800482 45.943982 36.157954 - H 48.507448 17.421274 42.675840 - H 48.057385 16.619114 43.878287 - H 30.682954 0.545600 46.060860 - H 29.693039 -0.411915 46.689452 - H 25.991347 24.763635 37.685090 - H 25.145751 23.609365 37.190598 - H 46.418103 15.807021 1.088594 - H 47.740812 15.074056 1.159991 - H 39.577061 6.059324 28.859162 - H 39.090744 4.711158 28.371474 - H 42.808599 16.498812 26.408784 - H 43.083458 15.052096 26.760011 - H 34.879261 19.626101 38.431002 - H 35.932676 18.716331 39.026427 - H 34.184085 19.716345 30.794866 - H 34.888786 20.674664 29.858428 - H 30.266714 18.767788 44.446414 - H 29.305012 19.379353 43.449913 - H 38.424309 8.752354 25.517654 - H 39.136163 8.650343 26.849852 - H 26.091686 11.175452 40.343103 - H 25.761143 9.933526 39.542943 - H 43.136083 5.635324 44.660964 - H 44.290056 5.249794 43.760070 - H 23.289007 16.916537 26.581864 - H 23.705837 15.481970 26.827148 - H 40.186478 12.527675 28.091573 - H 41.586803 13.027290 28.376829 - H 17.683519 10.566654 26.987012 - H 16.914211 9.530051 27.777907 - H 31.015058 13.834688 29.505496 - H 29.712012 14.126898 28.792347 - H 30.353955 7.168655 24.334452 - H 30.305661 6.567300 25.722953 - H 38.762544 18.697718 3.402409 - H 39.831458 17.966842 4.186715 - H 34.832851 4.568224 30.009410 - H 34.758317 5.079372 31.432459 - H 34.877357 17.452173 2.610004 - H 35.064356 18.795274 1.936947 - H 29.666688 9.100049 24.138633 - H 30.771587 9.718929 23.309126 - H 38.108908 1.415411 48.873649 - H 37.016841 1.196297 47.848333 - H 43.167475 7.681621 40.930912 - H 43.740625 7.011163 42.161310 - H 28.547502 15.419995 47.414768 - H 29.933116 15.781025 46.923214 - H 28.244930 5.558098 36.634533 - H 29.182059 5.026646 37.698132 - H 35.294258 15.096755 26.620165 - H 36.157447 14.727234 25.432623 - H 48.260619 6.491879 30.135332 - H 49.651351 5.894750 30.169942 - H 44.217413 48.032752 30.030129 - H 43.711419 48.085347 31.455996 - H 35.972423 5.993879 46.954518 - H 36.508844 7.069172 46.033706 - H 33.327940 22.306462 49.295939 - H 33.343966 21.276490 48.186526 - H 28.997283 16.302696 22.767988 - H 29.071084 15.843416 21.327325 - H 47.329924 6.830573 1.004650 - H 47.687811 7.307666 2.396122 - H 33.015035 13.215251 -0.405818 - H 32.859380 13.016380 1.086870 - H 44.350313 6.205864 48.410086 - H 43.296919 7.146008 48.956335 - H 46.695355 8.558570 35.097995 - H 48.144313 8.907559 34.832244 - H 25.563228 25.393004 46.331079 - H 24.506353 24.900388 45.365554 - H 30.245805 6.544247 41.720507 - H 29.304674 7.635360 41.256137 - H 35.010861 3.191525 36.877804 - H 34.128734 3.440005 35.672812 - H 48.890025 25.311527 48.808311 - H 48.904890 26.815847 48.638910 - H 44.384756 1.353169 23.110148 - H 44.127716 -0.136572 23.190771 - H 47.649247 4.105970 31.291084 - H 48.449881 2.821191 31.306045 - H 47.054639 22.814682 31.732056 - H 46.836032 23.694308 32.944641 - H 27.041583 22.945775 35.035283 - H 27.643216 24.026976 35.907601 - H 25.821340 24.167583 31.704436 - H 26.340305 23.524918 30.435755 - H 41.479576 23.845101 23.862829 - H 40.998218 22.447731 24.190773 - H 25.140281 47.259197 34.915435 - H 25.421213 47.556355 33.457810 - H 43.477847 6.424110 32.555622 - H 43.088648 4.966269 32.432662 - H 5.258693 0.068372 47.387789 - H 6.476238 0.042968 48.287140 - H 44.771591 16.346532 36.747631 - H 45.682946 15.813582 37.832661 - H 38.279762 3.535374 26.645229 - H 39.787847 3.428450 26.566856 - H 40.744590 10.276543 45.854833 - H 40.489633 10.072557 47.333103 - H 41.549601 16.932212 27.973760 - H 40.824720 16.959932 29.302546 - H 6.522555 21.266984 37.606106 - H 7.952733 21.753127 37.505347 - H 39.466575 11.897317 38.211146 - H 38.814415 13.191473 37.773261 - H 24.416291 13.048528 44.035669 - H 23.879858 14.250022 43.286973 - H 38.113764 5.606558 31.950421 - H 36.711105 5.211243 31.540337 - H 45.389039 14.192931 39.674971 - H 46.229437 15.431459 39.902289 - H 29.136051 45.766418 23.280437 - H 27.843258 45.290147 22.652943 - H 20.309115 15.726490 38.631717 - H 18.949723 15.631654 37.972206 - H 33.818750 14.923983 44.768497 - H 34.011737 16.417173 44.926722 - H 40.690800 22.641925 32.740597 - H 42.158562 22.877059 32.453751 - H 33.332367 6.723164 34.052940 - H 32.923768 7.188397 35.434425 - H 43.793717 8.902215 33.587518 - H 42.345581 9.186442 33.925175 - H 44.279947 9.169413 30.267522 - H 43.370513 8.939652 29.079232 - H 40.638677 48.924272 37.791184 - H 40.590284 48.238840 39.140159 - H 41.630257 12.820059 34.935319 - H 40.430218 13.237018 35.758694 - H 45.156922 5.351740 38.621228 - H 44.055240 6.152410 37.960078 - H 33.197989 4.918474 38.203475 - H 33.700530 5.516246 39.500400 - H 41.031104 43.630912 45.221694 - H 42.488569 43.821711 45.584027 - H 46.022402 28.216540 36.187542 - H 45.526342 27.729126 34.842832 - H 40.985084 15.450778 25.391873 - H 39.514585 15.580918 25.727423 - H 32.549117 20.751053 29.249652 - H 31.479148 21.148033 28.254931 - H 43.251047 15.722688 44.624226 - H 44.565175 15.008108 44.391119 - H 46.532433 16.694948 27.177143 - H 45.373131 16.617779 28.147688 - H 27.632188 17.734602 38.346515 - H 28.429808 16.447866 38.349452 - H 28.517896 1.607602 37.628125 - H 29.157948 1.666105 38.998820 - H 42.201131 4.897680 39.320468 - H 41.661385 5.121161 37.923819 - H 38.372902 6.611513 41.295945 - H 37.321568 7.697997 41.217567 - H 30.227417 22.523308 41.513851 - H 31.377246 22.981765 42.385404 - H 23.876619 14.676190 45.660172 - H 25.229959 15.066303 46.215312 - H 46.864297 10.242522 33.385032 - H 46.151202 11.549934 33.657180 - H 26.135667 8.079355 32.063519 - H 25.113816 8.917439 32.801985 - H 44.741736 11.040695 45.074599 - H 43.743250 11.257691 43.957534 - H 37.396043 1.486646 34.274451 - H 37.668101 0.086513 34.781903 - H 47.376342 7.424062 26.359432 - H 48.348703 6.790470 25.387337 - H 37.702989 47.433951 46.003057 - H 39.038332 46.765722 45.753608 - H 25.291368 5.849601 38.436708 - H 25.191908 5.730603 39.942644 - H 33.003257 48.452314 46.443501 - H 32.495141 49.252191 47.624141 - H 31.658330 12.723102 34.729986 - H 30.256416 13.201766 35.042097 - H 31.734639 16.139330 39.574431 - H 30.968113 16.522195 40.822529 - H 30.873905 14.097792 33.183175 - H 30.973262 13.613926 31.752128 - H 27.169476 12.480934 44.042511 - H 26.286418 11.712876 45.002819 - H 36.939451 13.319110 1.733719 - H 37.190612 14.062865 0.439254 - H 25.696489 46.700847 18.741470 - H 25.436371 45.448249 19.550935 - H 44.607688 14.097743 46.496693 - H 45.748283 13.337988 47.139897 - H 32.827165 22.501682 43.932053 - H 31.356197 22.317985 44.239306 - H 41.852856 11.567086 39.181461 - H 42.531097 12.488078 40.173257 - H 43.689714 13.231549 1.881948 - H 43.961250 13.720934 3.288598 - H 29.929873 21.326660 34.818688 - H 29.366788 22.668089 35.237493 - H 49.010099 10.309069 41.693716 - H 50.022392 10.758497 42.725788 - H 31.973968 49.417068 33.229251 - H 31.397215 49.464674 34.628174 - H 22.553541 5.786587 37.695492 - H 22.666107 5.622936 36.194678 - H 34.867925 3.810829 41.588827 - H 34.885394 3.555307 43.080905 - H 38.956964 6.547901 24.714847 - H 38.561165 5.304613 25.482619 - H 29.481937 10.027661 29.317921 - H 28.280849 9.132433 29.099176 - H 42.668705 12.800256 45.484646 - H 42.006546 14.151164 45.315858 - H 29.154627 19.983794 31.114832 - H 27.731166 19.582640 31.438448 - H 38.455750 9.393429 38.493272 - H 38.133425 10.570865 39.388619 - H 37.314345 9.405838 42.984129 - H 37.608670 9.952615 41.603439 - H 29.144620 21.964341 39.852483 - H 27.666417 21.710766 39.646298 - H 37.951276 22.715065 41.513415 - H 36.873776 21.772708 42.006218 - H 23.778108 9.138491 38.737562 - H 24.684519 7.971677 39.067497 - H 38.417358 22.551015 43.982533 - H 37.736671 21.749121 45.071352 - H 28.177535 10.573718 41.802972 - H 29.225167 11.652156 41.979989 - H 36.003839 16.194109 39.098637 - H 35.383172 17.070752 40.165486 - H 37.157062 16.714737 29.237880 - H 35.821756 16.991901 29.895173 - H 45.414056 12.636887 43.530959 - H 46.537074 13.581513 43.158928 - H 42.648566 11.041779 41.514615 - H 42.758111 9.702247 42.211429 - H 41.640957 -0.081952 35.372868 - H 42.201544 1.184990 35.983194 - H 27.682280 4.237595 34.004769 - H 26.283973 4.400489 33.447904 - H 43.995993 14.623140 32.184502 - H 43.867918 13.368299 31.347325 - H 38.542466 19.316597 30.364529 - H 37.579673 18.234390 30.804702 - H 33.891836 6.666181 27.428606 - H 33.633404 5.546467 28.414176 - H 32.763811 10.281938 45.132203 - H 33.942081 10.045658 44.211470 - H 34.279498 26.138585 32.152218 - H 33.882650 25.838966 33.582125 - H 43.765065 23.191074 0.788023 - H 43.177544 22.294391 -0.280937 - H 23.313560 18.308986 42.860598 - H 24.308676 17.179311 43.020205 - H 37.610643 14.979928 37.882633 - H 36.893024 14.036349 38.824215 - H 26.111807 6.817535 44.782629 - H 26.005765 5.431727 44.182472 - H 46.668684 21.017970 36.976892 - H 46.897630 21.758918 38.277074 - H 28.509884 1.812697 27.942421 - H 27.797607 2.995044 27.320638 - H 24.071062 20.092756 36.883014 - H 23.429685 21.457747 37.014660 - H 32.877078 20.435914 46.023080 - H 32.684517 19.229218 46.916780 - H 39.316291 3.321520 37.921272 - H 38.400651 4.491395 38.212633 - H 31.807576 4.491165 35.332531 - H 30.336164 4.586512 35.675679 - H 38.783453 13.728976 34.135351 - H 37.843034 14.660295 33.400400 - H 24.673463 1.893865 33.472902 - H 23.236048 2.276844 33.754077 - H 34.829187 24.864740 30.532970 - H 35.551228 26.194553 30.486609 - H 34.579051 9.155101 30.267849 - H 34.248460 7.814074 29.647971 - H 33.352666 17.202084 40.838921 - H 33.995105 17.971386 41.973532 - H 28.708818 8.522019 20.941685 - H 29.564761 7.461703 20.282149 - H 44.770376 18.360673 33.791775 - H 46.078060 18.213067 33.043396 - H 33.405738 5.666948 44.257169 - H 34.795869 5.614826 44.854425 - H 29.064990 18.749186 26.103301 - H 27.618822 19.061193 25.782141 - H 32.184730 19.128669 36.922975 - H 31.649699 17.740887 36.640666 - H 38.311080 13.562886 45.843940 - H 36.862935 13.394227 46.251770 - H 43.637236 20.307275 43.511131 - H 44.289216 20.517735 42.161122 - H 42.500574 25.825691 29.174031 - H 43.050554 24.469756 28.785627 - H 40.937268 3.407649 36.187749 - H 41.885113 3.109984 37.330063 - H 2.340364 48.751839 -0.470290 - H 2.937318 47.638316 0.363741 - H 31.568748 7.515994 36.844877 - H 30.173190 6.974979 36.617686 - H 31.058442 22.901999 33.551796 - H 32.249932 22.395814 32.766925 - H 44.467155 7.649168 45.055380 - H 44.604801 8.754841 44.030473 - H 44.098183 48.339441 41.969768 - H 43.127380 47.223564 41.646888 - H 46.096143 1.441679 40.876572 - H 45.759594 0.398249 41.920547 - H 34.960676 14.778919 46.863127 - H 35.898756 14.431590 47.999464 - H 44.580242 15.444644 30.006925 - H 45.914828 16.137159 30.183556 - H 39.812650 3.835104 19.717640 - H 39.506117 4.529084 21.027726 - H 43.132908 32.886381 10.021652 - H 43.080576 34.280279 10.610046 - H 45.587081 35.407522 17.423479 - H 45.729805 34.825269 18.813625 - H 36.813225 47.365369 17.115898 - H 37.620030 46.965068 18.332746 - H 32.691052 39.690873 19.177835 - H 31.902339 38.712755 20.022294 - H 27.464739 32.801549 7.430042 - H 27.654557 34.177831 6.828617 - H 42.536098 38.701301 11.950079 - H 42.479944 39.989402 11.156646 - H 30.569386 31.212043 17.547335 - H 29.814232 31.443141 16.255734 - H 38.919594 28.270289 3.157529 - H 39.289993 28.651439 4.575071 - H 43.221618 20.292737 29.798800 - H 44.030373 21.398464 30.443143 - H 38.363920 39.118433 3.701447 - H 39.465176 39.142795 4.739973 - H 45.889803 34.422707 11.760328 - H 45.110180 33.478020 10.870582 - H 35.490234 33.264312 4.136379 - H 36.150647 34.591452 4.443705 - H 31.777496 -0.057353 21.590023 - H 31.454699 0.672171 20.303364 - H 49.354358 49.367721 11.607739 - H 48.750702 50.151201 12.753886 - H 31.202585 49.619566 7.411876 - H 32.493183 49.053590 7.964980 - H 41.970549 2.481686 6.552795 - H 42.107284 1.006895 6.866145 - H 40.390705 42.929032 20.817914 - H 40.252221 44.220111 21.596267 - H 39.255209 31.551255 18.649683 - H 40.197855 32.229084 19.621208 - H 27.435423 23.954381 -0.035795 - H 26.809898 25.325297 0.109812 - H 38.411666 41.055495 11.857145 - H 39.186886 39.998769 11.099345 - H 40.426874 48.462264 13.222127 - H 41.269521 47.971865 14.380293 - H 29.579381 47.327940 17.932710 - H 29.790749 45.862708 18.249433 - H 33.144956 38.206747 12.929054 - H 33.638734 38.814221 11.633271 - H 36.677460 37.293522 8.626441 - H 35.228652 37.192129 9.053722 - H 4.135769 36.186978 14.950722 - H 3.796330 34.731454 15.191814 - H 35.117507 45.128908 21.849573 - H 35.419161 44.326034 23.097087 - H 42.036677 45.109856 29.199113 - H 41.582814 45.343096 27.773805 - H 2.860768 43.918719 19.941627 - H 1.453637 43.533354 20.345819 - H 45.557972 32.705860 21.446312 - H 44.669945 31.737059 22.197796 - H 30.377865 39.757411 48.827014 - H 29.245342 39.286969 47.939337 - H 36.398541 42.708165 3.678725 - H 36.130217 44.010795 2.955500 - H 33.614865 34.746894 26.458321 - H 33.428211 34.730326 24.956062 - H 2.489701 35.107038 3.089310 - H 2.755300 34.241857 4.302906 - H 30.829451 25.852041 4.599895 - H 29.442336 26.179772 5.110189 - H 0.544430 44.419637 0.621104 - H 0.040531 43.470711 1.687649 - H 49.382794 30.281422 9.335808 - H 48.653687 29.108369 8.715933 - H 42.718410 49.949927 47.712673 - H 41.454673 49.245001 48.157581 - H 0.174003 25.152956 17.992498 - H 0.373527 25.375027 19.476671 - H 33.588415 25.115686 23.548813 - H 33.029107 24.178289 24.597791 - H 39.253899 41.388363 19.772624 - H 38.947374 42.713760 19.108349 - H 31.827707 44.909551 3.073096 - H 31.733051 43.398645 3.063026 - H 23.468129 35.571222 11.105300 - H 23.829988 37.039964 11.044060 - H 30.545744 34.947137 19.150622 - H 31.380211 34.702591 20.389879 - H 37.766343 4.263738 16.595636 - H 39.040035 4.318433 15.779171 - H 32.468452 30.870037 1.987555 - H 32.628549 29.753160 2.996936 - H 31.790048 28.263370 49.269843 - H 31.501373 29.194448 50.428142 - H 49.585565 27.925537 6.959467 - H 48.863837 28.498390 5.758282 - H 46.505837 47.649394 21.432357 - H 45.821612 46.656321 20.517186 - H 39.003683 37.714854 14.768065 - H 39.724415 38.517005 15.830606 - H 45.755899 42.501594 46.434028 - H 47.231812 42.388115 46.116699 - H 40.191847 41.857157 22.456236 - H 40.958741 41.028586 23.464819 - H 37.780713 29.446178 19.458557 - H 39.230161 29.166511 19.122727 - H 39.169724 48.650961 26.006151 - H 39.950037 47.756670 26.945965 - H 23.347917 49.762796 8.384020 - H 23.412288 48.560832 7.465852 - H 26.588321 46.397529 10.319981 - H 27.323599 45.445138 11.238792 - H 39.338062 33.761925 15.000850 - H 39.793113 32.356335 14.670486 - H 32.771022 24.905958 1.602262 - H 32.506453 24.947999 0.112252 - H 35.112651 31.343278 3.461080 - H 34.587888 32.170886 2.307137 - H 32.766499 29.343300 22.814395 - H 31.534935 28.485587 23.013071 - H 39.266609 39.899241 8.650432 - H 40.568276 39.373182 9.216842 - H 40.430273 38.667898 20.463799 - H 41.106545 39.462856 21.560426 - H 36.537688 32.916879 24.033137 - H 35.551471 33.491491 25.027668 - H 29.614814 32.133008 45.556350 - H 29.364002 30.649469 45.723983 - H 33.870626 29.858119 13.229157 - H 34.260277 28.401203 13.361304 - H 32.984574 27.950720 9.645348 - H 32.121533 26.720889 9.831281 - H 49.707989 23.194486 12.129263 - H 49.569676 23.982769 13.414320 - H 43.385144 39.430706 6.730294 - H 42.611405 38.178374 7.083688 - H 49.487432 32.605803 49.373096 - H 48.917454 33.024207 48.034455 - H 41.772562 46.343968 7.813095 - H 42.633173 45.768139 8.917479 - H 46.780396 31.982367 13.904952 - H 45.448477 32.263198 14.567537 - H 36.103200 49.085060 2.923096 - H 37.012970 47.891944 3.124814 - H 21.686739 35.526982 21.684126 - H 22.877838 34.657779 21.341104 - H 28.549674 27.405832 49.927273 - H 29.222423 28.614427 49.311967 - H 34.181770 24.455553 12.998734 - H 35.029574 23.961050 11.846088 - H 48.979240 25.492425 21.858885 - H 48.377517 24.978735 20.568169 - H 31.303647 38.732357 14.544612 - H 31.195042 37.253140 14.241268 - H 29.148999 4.260925 16.485996 - H 28.636907 3.793661 17.831850 - H 40.652091 46.928618 49.248956 - H 39.959538 45.582417 49.251754 - H 39.379623 41.064747 6.990106 - H 38.023622 40.410954 6.829753 - H 30.100988 25.498980 8.249451 - H 29.531372 25.720223 9.634545 - H 34.829039 39.961595 16.991986 - H 33.676174 40.890855 16.676913 - H 33.212110 44.900127 19.607463 - H 32.096436 44.650350 20.599823 - H 46.351102 49.010126 25.205965 - H 45.035754 49.133078 25.945315 - H 29.472263 0.364870 6.327134 - H 30.487319 0.930986 5.357046 - H 43.433511 28.780557 21.647859 - H 43.731813 29.510184 20.355360 - H 0.408976 48.694243 22.925626 - H 1.155386 49.675195 23.804547 - H 44.559175 29.631451 9.009066 - H 43.291730 28.983579 8.493565 - H 47.582688 23.293404 27.120924 - H 49.056076 23.573338 26.914380 - H 47.589811 35.421868 15.025254 - H 46.874928 34.543279 16.029703 - H 42.510335 35.686585 7.016396 - H 41.270477 36.438723 6.581728 - H 42.159206 3.443405 1.543949 - H 41.625946 2.062145 1.859625 - H 46.256198 41.519352 6.525514 - H 45.276521 40.384475 6.315322 - H 47.014771 32.030771 12.068586 - H 48.354022 31.456592 11.657950 - H 42.297740 33.590927 23.480676 - H 41.757489 32.207597 23.774650 - H 44.302945 30.534425 25.450735 - H 43.036956 29.782793 25.803177 - H 47.829502 33.657407 6.414369 - H 46.915404 32.765719 5.601219 - H 30.256424 34.591610 11.679736 - H 31.675978 34.221049 11.306311 - H 25.850993 45.778890 14.855116 - H 26.950931 45.093298 15.637417 - H 31.624750 35.808682 0.831236 - H 30.450208 36.436313 1.551256 - H 36.225707 28.374944 20.488783 - H 35.923972 29.520715 21.431152 - H 34.427319 43.494217 18.821921 - H 34.913427 42.281830 18.056602 - H 37.184589 40.658807 26.937832 - H 37.229735 41.625072 25.773278 - H 45.950707 23.109479 16.957166 - H 44.939595 22.153062 16.361502 - H 38.271936 40.632702 22.963527 - H 37.227296 40.787979 24.048199 - H 29.408427 45.455234 5.322483 - H 30.243841 46.435782 4.527181 - H 45.478893 37.730869 17.331090 - H 44.021263 37.399779 17.091110 - H 37.557363 41.642813 14.890216 - H 37.303424 42.312186 13.556294 - H 31.642014 26.768536 20.016115 - H 32.131879 26.197236 18.702515 - H 41.163648 5.195681 22.319035 - H 40.040870 5.806874 23.130028 - H 47.471076 37.748439 47.475443 - H 47.739041 36.809233 48.632155 - H 33.298509 42.520614 12.124076 - H 32.492515 41.552888 11.283971 - H 43.868898 41.450797 22.394219 - H 44.401565 42.222326 21.205562 - H 27.270987 24.902782 15.967531 - H 28.556745 24.122655 16.141087 - H 29.837941 48.558600 11.030097 - H 29.298606 48.485566 9.617412 - H 36.137647 41.226813 2.231128 - H 34.752876 40.765782 2.633316 - H 25.139510 32.383382 14.604994 - H 25.159759 33.887802 14.772937 - H 36.190814 5.082123 13.920071 - H 37.109345 4.041385 14.524273 - H 27.965171 41.244623 19.643908 - H 27.805640 40.257330 18.507379 - H 49.724080 32.677091 14.849481 - H 48.915516 33.285587 15.975471 - H 30.435025 31.699439 13.690415 - H 31.152241 31.879462 12.369397 - H -0.576000 30.572221 3.977461 - H 0.620148 31.428055 3.618748 - H 20.180995 29.395551 9.718389 - H 19.950461 29.947449 11.109129 - H 43.269735 36.896632 11.054731 - H 41.976884 36.139099 10.838919 - H 46.502871 36.738744 23.564210 - H 46.262498 35.505792 24.409162 - H 0.151179 34.672496 2.775700 - H 0.479463 36.057773 2.260790 - H 28.505218 34.493809 20.722706 - H 27.389137 34.773999 21.706449 - H 48.729749 3.623297 6.413560 - H 47.908445 4.807182 5.949048 - H 36.930595 41.602130 21.366769 - H 36.300265 42.610873 20.430277 - H 31.220010 24.582777 21.479512 - H 30.265870 25.156500 22.505356 - H 45.219822 3.356066 7.311838 - H 46.200500 2.534170 8.120945 - H 35.689173 36.573022 22.276544 - H 35.336896 35.352415 21.453189 - H 35.166940 46.862633 7.076268 - H 33.882144 47.202500 7.801309 - H 44.609117 46.536437 1.706062 - H 45.075931 47.628363 0.767086 - H 29.563028 41.708181 50.033712 - H 28.882953 41.594040 48.685986 - H 33.052237 37.424738 6.438992 - H 33.972248 38.534824 6.900711 - H 3.536520 40.853318 16.296925 - H 3.586209 42.204427 16.978049 - H 37.819504 24.775181 7.460067 - H 36.804878 25.803938 7.911829 - H 26.547344 38.028141 14.097837 - H 25.667903 38.674087 15.147234 - H 43.709120 45.050181 14.305350 - H 43.842720 46.463587 13.779679 - H 45.601192 42.781656 15.805258 - H 45.874120 43.942127 16.738378 - H 40.703166 40.723186 14.839768 - H 39.888569 40.664005 16.114453 - H 34.448262 45.406702 15.645449 - H 34.172786 46.041001 14.298723 - H 29.031745 32.929602 15.313387 - H 30.453186 33.420392 15.138666 - H 41.869925 28.591459 24.152103 - H 41.008576 28.512071 25.394549 - H 41.265701 44.521013 24.503563 - H 42.718003 44.776144 24.160602 - H 23.880292 0.615171 3.399466 - H 22.638921 1.413983 3.063621 - H 31.338744 37.818449 0.268964 - H 32.261730 38.841666 -0.357949 - H 27.795653 35.760476 8.512719 - H 28.367306 36.122833 7.158538 - H 40.016167 31.336915 9.454139 - H 39.778752 32.499344 10.394504 - H 47.040430 45.867821 11.457790 - H 47.539604 45.787410 10.030816 - H 31.478850 36.896702 23.683848 - H 31.090337 38.246652 24.248284 - H 44.628121 47.569576 24.318500 - H 43.165566 47.867982 24.065951 - H 27.717284 1.736376 14.906802 - H 28.292952 2.275337 16.199095 - H 37.889788 50.071483 20.769462 - H 36.938155 50.196474 19.598707 - H 33.291258 44.373163 6.149844 - H 34.714470 44.881424 6.060225 - H 31.480478 40.232847 7.017814 - H 31.748820 38.959487 7.791405 - H 23.819913 39.195215 22.333908 - H 23.220702 39.710645 23.625099 - H 30.886382 32.453883 7.614671 - H 30.786509 30.947238 7.505388 - H 30.654126 35.386592 15.778125 - H 32.114452 35.010123 15.645406 - H 37.231403 47.921675 5.962486 - H 36.967512 48.532829 7.322173 - H 43.297834 43.138841 8.099274 - H 44.440786 42.189189 7.809934 - H 33.912655 27.481860 19.419636 - H 34.050325 28.882996 19.976197 - H 34.199035 35.705783 1.557660 - H 34.068301 34.773268 0.372241 - H 42.067305 42.977264 13.744861 - H 43.176806 42.946151 14.774393 - H 38.848710 33.334320 8.550446 - H 37.608534 34.192407 8.417984 - H 0.774049 34.387374 12.449705 - H 0.858281 32.900886 12.175562 - H 38.847533 41.605140 2.641972 - H 39.862737 40.879861 1.784518 - H 45.930798 29.020391 50.053664 - H 46.953101 28.804288 48.958177 - H 36.293671 45.330121 13.566114 - H 36.818550 45.516014 12.158335 - H 23.828643 22.512566 7.782251 - H 23.025875 22.979373 6.586613 - H 3.416695 35.323422 12.955748 - H 3.982140 34.717161 11.689015 - H 46.927730 46.486220 1.977216 - H 47.316924 46.446331 3.439690 - H 32.905982 2.803679 7.649749 - H 31.694527 2.303411 8.407381 - H 36.752177 40.920270 19.069884 - H 36.522055 39.581702 18.401172 - H 49.263056 43.414710 15.630479 - H 47.802235 43.368166 15.235851 - H 29.278454 48.907158 19.492564 - H 28.356888 49.185894 18.324267 - H 39.292886 44.784167 23.440121 - H 38.675419 45.101422 24.785476 - H 48.460115 42.774510 3.601108 - H 49.179680 41.452467 3.438863 - H 38.242033 30.653849 11.293994 - H 38.319701 29.202666 11.718177 - H 48.118091 47.759174 12.562325 - H 47.281520 46.831963 13.418086 - H 38.073576 37.857651 21.010236 - H 38.433929 37.592252 19.563998 - H 35.070200 48.194774 11.002503 - H 35.482825 46.848674 10.446040 - H 35.259489 33.494404 44.554549 - H 36.177595 33.517348 45.758065 - H 44.778475 48.966104 5.164967 - H 45.452623 47.734090 4.599668 - H 39.293435 36.171655 21.130241 - H 40.204213 35.088488 20.592537 - H 37.066958 33.662786 17.518823 - H 38.248857 33.580980 18.461329 - H 47.438152 48.502083 9.516825 - H 46.063283 48.892544 9.017653 - H 45.873250 36.518336 13.312287 - H 44.525912 35.840732 13.180276 - H 38.755318 41.952267 48.106178 - H 40.024733 42.766787 48.236719 - H 46.579617 20.124724 27.160047 - H 47.532147 20.811915 28.115217 - H 33.501518 36.779273 18.380683 - H 34.046826 37.667730 17.282877 - H 43.237682 44.887529 17.559881 - H 43.072326 43.387783 17.683626 - H 47.650339 26.256898 13.247915 - H 48.535400 25.594780 12.213429 - H 36.343075 37.904846 16.803632 - H 35.681303 38.629879 15.651121 - H 44.253982 40.059860 20.278257 - H 43.372180 40.176306 19.053201 - H 34.091724 23.740935 2.955412 - H 33.700661 24.945565 3.784768 - H 39.115341 25.572447 11.575850 - H 38.951430 24.621782 12.742582 - H 32.557923 46.978900 3.480141 - H 32.770564 46.268005 4.799727 - H 42.804115 33.369751 7.086459 - H 43.593433 34.028355 8.197815 - H 49.435163 28.796899 2.729573 - H 48.237801 27.982719 2.287610 - H 42.421183 37.027560 20.622009 - H 43.541462 37.627032 19.798904 - H 27.725323 40.350419 6.709949 - H 28.836980 39.740899 7.537354 - H 29.049194 32.335556 49.247933 - H 28.281720 33.640200 49.275914 - H 19.898374 46.477917 14.325270 - H 21.212709 46.364371 15.067917 - H 39.852061 1.580660 21.448746 - H 38.756722 1.204265 22.423659 - H 40.653180 49.824001 18.460410 - H 41.140787 50.106674 19.865483 - H 48.693048 27.906894 11.993079 - H 48.903775 29.004715 10.972159 - H 40.007556 36.777829 3.500058 - H 39.913847 35.871862 4.709330 - H 30.427986 26.145704 0.947943 - H 29.267722 25.399170 1.571138 - H 32.394643 34.998607 22.954887 - H 33.631072 35.850649 23.147664 - H 25.180250 27.769983 17.664685 - H 25.862718 28.643417 16.633547 - H 36.816579 38.513380 22.781137 - H 35.609501 38.581743 21.869992 - H 39.880226 40.136065 49.085385 - H 40.107392 39.348296 50.358064 - H 28.979338 44.823369 16.183610 - H 28.622096 43.425726 15.724408 - H 46.465561 49.762255 12.764414 - H 46.335244 49.461115 11.286501 - H 41.717193 40.876428 12.949194 - H 40.322723 41.457552 12.850985 - H 41.511729 37.493020 17.010473 - H 41.900835 38.887389 16.567500 - H 41.897759 41.726567 0.348981 - H 42.162010 41.190616 1.739960 - H 37.947231 41.202506 17.154592 - H 38.617457 42.430304 16.575624 - H 48.318156 45.897410 19.017632 - H 49.023760 46.623014 17.891792 - H 5.042156 34.994558 9.703302 - H 5.740173 33.988532 10.593571 - H 36.408935 36.677925 49.294947 - H 36.882216 35.304556 49.721276 - H 41.491367 44.657011 11.257679 - H 41.895788 43.275485 11.726427 - H 46.809897 29.619867 11.703360 - H 46.308955 28.649248 12.751621 - H 29.863476 38.359949 10.082824 - H 30.122755 39.495769 9.116086 - H 29.534442 46.801146 12.736956 - H 29.860246 48.157982 13.324104 - H 40.965163 41.966819 18.316332 - H 41.399760 41.161154 17.110544 - H 31.239329 40.131997 15.906258 - H 31.664087 38.898892 16.674975 - H 23.338921 49.131777 13.019026 - H 22.849965 48.576579 14.339848 - H 42.123095 31.216620 20.440161 - H 41.768237 32.287327 21.449893 - H -0.021682 22.846045 15.278939 - H 0.965036 23.963492 15.542752 - H 35.482118 41.271622 8.505979 - H 34.956932 39.985453 7.904445 - H 32.870189 29.113734 16.486205 - H 33.808749 29.767885 15.494697 - H 35.418804 37.226443 2.626225 - H 35.073940 38.471618 1.837236 - H 46.338873 24.320413 9.544292 - H 47.047097 22.995667 9.732340 - H 29.728831 42.621793 6.081711 - H 29.778840 41.109215 6.042955 - H 45.524155 44.202043 48.242421 - H 44.767438 44.758271 47.055036 - H 30.450398 47.272441 8.073838 - H 30.876527 46.748134 9.428612 - H 39.031791 46.408664 21.298462 - H 40.289592 46.803581 22.042686 - H 4.001579 36.201998 4.668655 - H 4.983490 37.222029 4.132669 - H 45.405391 1.216657 6.573211 - H 46.634964 0.861885 5.764396 - H 26.428880 32.885711 22.513900 - H 25.598732 31.776848 21.903022 - H 39.633260 29.962068 14.628255 - H 39.569663 30.711207 13.314238 - H 44.533950 38.402384 4.771422 - H 45.532827 38.205644 5.891882 - H 34.859420 27.304033 23.988324 - H 33.490170 27.394125 23.348846 - H 48.101214 44.304388 6.624999 - H 48.822174 45.525411 6.094701 - H 40.493887 34.986141 17.052908 - H 40.313687 36.090663 16.033371 - H 23.665367 25.557388 4.869347 - H 23.929557 24.075528 4.707517 - H 41.674923 0.445520 9.511105 - H 41.743273 0.091490 10.981441 - H 36.272744 32.657717 10.207325 - H 37.414348 31.782769 9.734988 - H 29.341752 37.148475 24.513977 - H 27.833738 37.272058 24.564141 - H 41.783811 43.423133 5.793760 - H 42.440405 42.600523 4.705600 - H 25.766073 1.085685 23.775490 - H 25.665010 1.060555 22.265175 - H 33.339037 45.321175 10.059244 - H 33.132845 43.885621 10.493483 - H 48.683751 35.853081 17.010832 - H 48.469215 37.088315 17.859400 - H 45.901357 42.434650 10.776050 - H 46.132807 43.681753 11.602524 - H 42.212057 47.472650 21.317554 - H 43.054030 46.215439 21.366526 - H 43.105212 26.557111 3.984032 - H 42.263530 26.124853 5.165819 - H 34.152598 30.456432 5.390352 - H 35.077077 29.502770 4.663880 - H 40.646761 35.314910 22.956223 - H 41.355292 36.176744 23.979512 - H 47.495337 35.930268 3.638230 - H 46.161292 36.269070 4.268652 - H 2.030471 35.555294 7.851420 - H 1.742641 34.245908 7.148172 - H 35.195787 25.815327 9.674679 - H 34.753652 25.928103 8.231179 - H 43.975221 44.061535 19.767227 - H 42.768837 43.604814 20.559652 - H 26.654641 34.906032 10.501641 - H 25.895097 36.132510 10.042576 - H 28.643016 26.705899 12.894690 - H 27.230927 26.287282 13.244919 - H 42.102141 28.802691 12.644798 - H 40.920122 28.714640 13.586591 - H 30.512910 33.673725 46.895492 - H 31.375657 33.526936 45.660173 - H 44.960272 38.477252 1.550023 - H 45.894179 39.485002 2.185754 - H 0.363965 38.273464 19.695493 - H 1.366140 39.372210 19.978862 - H 28.391498 38.707942 0.793579 - H 28.826771 39.579567 1.952329 - H 29.242176 39.470729 16.611536 - H 27.778564 39.617600 16.253535 - H 47.635088 31.066532 21.063939 - H 48.995994 30.523942 20.682591 - H 35.187552 30.632571 19.048564 - H 35.205864 29.759112 17.812186 - H 0.138830 38.030259 16.121163 - H -0.266379 38.679383 14.814893 - H 42.322846 40.173509 8.845002 - H 42.701497 41.476118 9.517109 - H 44.325466 29.535074 12.204549 - H 43.338085 29.572395 11.057561 - H 41.013460 46.282365 18.400852 - H 42.183335 47.054652 18.972569 - H 25.811535 40.898988 47.167016 - H 26.757042 40.367385 46.110934 - H 25.906277 47.282677 13.185109 - H 24.419109 47.035843 13.324029 - H 36.359082 39.974415 13.903711 - H 35.571470 38.895148 13.191851 - H 27.963979 49.200174 2.342137 - H 26.466168 49.382668 2.465241 - H 29.474959 45.267319 8.835356 - H 28.113836 44.923885 9.402182 - H 28.135943 46.714954 7.021295 - H 26.633843 46.797983 7.190699 - H 33.205403 33.894536 17.097484 - H 34.357949 34.207678 16.167174 - H 45.456704 26.789125 6.478473 - H 46.401351 27.585870 5.603981 - H 46.077607 44.812157 0.604728 - H 46.087289 43.306282 0.449354 - H 47.389604 43.925269 20.043008 - H 46.806078 43.525070 18.704638 - H 27.414145 28.414769 13.308079 - H 27.535168 29.462398 14.394230 - H 33.501436 34.021156 20.979527 - H 32.352503 33.078707 21.268730 - H 0.584514 31.560039 16.676615 - H 0.272834 30.116481 17.009617 - H 35.154216 35.570509 12.197351 - H 34.892592 36.974893 11.696199 - H 46.948843 44.394578 3.427315 - H 46.820943 44.425705 4.935482 - H 24.336574 24.095252 9.638293 - H 25.545648 23.325957 9.150213 - H 31.317254 36.283013 10.755825 - H 31.217082 37.526552 11.613422 - H 34.459111 48.312121 13.556581 - H 33.256745 48.102248 14.452218 - H 5.767874 39.787614 15.468415 - H 4.613371 40.022631 14.517739 - H 47.817663 25.148615 17.258589 - H 48.752576 25.237098 16.071153 - H 25.794389 39.233138 8.902935 - H 25.567187 40.355649 7.912863 - H 42.883818 23.820300 10.844741 - H 41.476970 23.774692 11.402050 - H 47.168162 41.525386 17.113803 - H 48.658794 41.352924 16.913384 - H 41.348998 47.217534 29.213121 - H 40.017016 47.881458 29.490474 - H 31.542364 0.886402 2.988741 - H 30.079073 0.511148 2.889453 - H 46.216448 28.893065 22.735549 - H 45.152496 29.844417 23.240355 - H 40.971839 34.425462 1.551755 - H 40.438087 34.759395 2.928524 - H 28.018610 28.546788 16.411385 - H 27.811677 29.996511 16.795283 - H 47.491495 49.192958 46.996509 - H 46.211501 48.840137 47.723852 - H 4.790623 31.696253 6.149761 - H 6.190122 31.119336 6.128204 - H 43.057853 47.011432 3.539050 - H 42.338750 46.877812 2.213557 - H 30.254871 27.805611 10.526878 - H 29.400226 27.078230 11.542947 - H 41.162624 48.244264 7.630940 - H 41.420447 48.043382 6.152743 - H 27.770314 26.877315 20.429759 - H 29.132416 26.276377 20.704434 - H 41.612890 45.444288 5.313154 - H 41.090956 45.434644 3.892103 - H 31.583295 32.755191 26.531195 - H 30.206980 32.249879 26.908439 - H 42.043325 26.536030 22.478678 - H 41.809243 25.998382 23.874398 - H 25.289230 43.627104 15.576143 - H 25.542696 42.174288 15.234124 - H 42.327713 21.677597 13.090402 - H 43.304966 22.686937 13.654410 - H 37.875473 1.847418 15.226556 - H 38.304234 0.775342 14.247418 - H 35.364822 23.987485 16.246040 - H 34.795058 25.340873 16.614287 - H 36.222069 33.531773 21.145568 - H 36.119432 33.848120 19.668650 - H 44.862331 48.234385 7.333724 - H 44.145759 47.688032 8.550243 - H 47.836274 41.095524 19.262617 - H 48.861527 40.187859 19.908291 - H 32.414736 24.446753 10.029360 - H 33.304428 25.001759 11.121291 - H 35.459352 49.367022 16.310923 - H 36.617270 49.570353 15.357101 - H 34.271302 31.737363 43.582294 - H 33.047416 32.534656 43.980191 - H 43.584885 35.762242 46.975156 - H 44.915206 35.775902 47.697620 - H 44.000255 31.941052 19.297185 - H 44.419880 32.884171 18.189784 - H 45.800909 30.389746 5.950315 - H 45.719404 31.319287 7.142458 - H 37.209729 38.951278 5.506486 - H 36.563097 38.384223 6.752364 - H 25.314100 40.233892 2.057002 - H 25.408329 41.634093 1.489152 - H 39.603933 49.280236 15.974368 - H 39.764737 47.790676 16.191735 - H 30.943515 41.666175 4.258157 - H 32.357647 41.344104 3.824112 - H 40.727228 37.657056 25.405241 - H 41.341135 38.797058 24.620760 - H 35.512210 49.865149 5.493762 - H 34.449078 48.820293 5.758189 - H 44.387910 44.219518 22.589576 - H 44.812588 45.644536 22.873948 - H 33.943983 28.177055 2.195433 - H 34.911114 27.623831 1.170495 - H 32.112631 46.873964 11.558008 - H 33.059728 47.275818 10.447415 - H 1.292336 45.109200 2.711436 - H 1.681432 46.548587 2.449396 - H 38.314198 35.999753 11.937170 - H 39.702539 36.601327 11.987315 - H 30.630947 25.319153 15.942895 - H 30.998929 26.588607 15.204672 - H 0.527599 49.052319 18.558595 - H 0.719987 49.224935 17.066923 - H 48.941324 42.073117 13.511357 - H 47.838342 42.008529 12.476391 - H 31.342444 43.184893 18.017951 - H 31.314608 44.280442 16.973493 - H 43.625695 43.310850 2.350748 - H 44.091734 44.723859 2.071273 - H 37.928895 43.875734 7.889922 - H 37.409961 42.454138 7.849078 - H 0.199403 41.411898 11.677513 - H 0.874572 42.255499 10.617146 - H 38.339427 45.416404 47.190178 - H 38.121385 45.031364 48.637968 - H 37.717599 43.022125 10.527012 - H 37.760514 44.058674 11.629564 - H 47.591404 46.812969 5.491058 - H 48.143350 48.093779 4.902181 - H 44.213849 36.235749 21.684247 - H 43.295199 35.456997 22.601592 - H 40.446122 49.101262 21.954528 - H 41.024438 48.681087 23.289031 - H 45.979902 34.879927 5.858184 - H 44.575066 35.133548 6.362176 - H 41.895765 31.753370 8.356405 - H 42.680454 30.924502 9.350958 - H 48.924412 29.692406 23.476604 - H 48.185014 28.703507 24.352541 - H 39.574821 1.946830 17.305293 - H 38.507207 0.935932 17.666098 - H 30.215569 33.658502 24.768799 - H 29.188908 32.923196 23.933822 - H 24.394921 41.590613 21.733825 - H 25.028330 42.315058 20.565122 - H 46.011385 46.782322 26.032923 - H 46.734785 45.479108 25.767927 - H 45.721126 28.170915 14.937067 - H 46.488264 27.035569 14.293341 - H 45.493053 32.732543 3.767381 - H 44.800707 33.005508 5.085730 - H 34.318916 43.727414 14.348715 - H 35.127309 42.447693 14.322112 - H 38.646933 46.693180 8.944352 - H 37.593427 46.573966 7.863701 - H 28.533354 42.706970 21.155216 - H 29.070258 43.714091 20.160563 - H 43.280485 36.618882 3.641835 - H 42.900164 36.977816 5.062545 - H 27.217635 41.371940 13.572157 - H 26.701588 40.419359 14.629598 - H 47.036524 30.157132 16.543277 - H 46.041775 31.270445 16.292472 - H 25.483261 42.215588 6.124231 - H 25.519607 42.486145 7.613315 - H 40.858259 40.940173 5.214995 - H 41.370292 39.769640 6.027134 - H 29.549685 44.163215 -0.212340 - H 30.247762 44.766257 0.988045 - H 34.045266 42.620548 6.844534 - H 33.061060 41.780477 6.058712 - H 38.546862 32.938621 6.131637 - H 38.680348 32.176438 4.830425 - H 42.881650 1.015779 21.510880 - H 41.971249 2.224766 21.473275 - H 31.805291 33.243413 4.343386 - H 31.416607 32.191629 5.360525 - H 44.390092 34.145030 27.309424 - H 45.375923 35.274779 27.100381 - H 33.724653 34.664379 4.435595 - H 32.840487 35.134415 3.300161 - H 42.274166 34.962714 27.631076 - H 41.849308 33.524040 27.427097 - H 43.098605 31.976792 12.954405 - H 42.989026 31.922586 14.463362 - H 24.093110 27.811744 24.587213 - H 25.114261 28.778387 25.148237 - H 37.599442 38.161001 13.359203 - H 38.838571 38.956608 13.007828 - H 41.943077 38.051799 1.648822 - H 41.442898 38.242789 3.064887 - H 47.815845 39.548458 3.779525 - H 46.922843 38.343422 3.573781 - H 41.150221 29.080258 9.406501 - H 41.239247 27.687601 8.819579 - H 35.345900 33.487458 13.251164 - H 35.048855 34.458789 14.373739 - H 38.879594 40.793662 31.508063 - H 39.501422 39.647738 30.738594 - H 31.523843 43.770344 7.705718 - H 32.839525 44.150962 8.350703 - H 8.538265 33.411962 27.607433 - H 7.181760 33.943834 28.018408 - H 26.577494 43.019079 22.098516 - H 27.670373 42.645459 23.077249 - H 45.022562 32.178362 24.277972 - H 43.666712 31.894895 23.667062 - H 3.678148 29.187133 9.310952 - H 2.760405 28.428854 8.375722 - H 19.906838 44.009385 28.254969 - H 20.248462 45.071615 27.231809 - H 30.512396 36.905129 20.697006 - H 29.950593 37.819580 21.764739 - H 29.540845 30.587823 1.252020 - H 30.104430 31.667383 2.151362 - H 47.641832 1.126827 24.576659 - H 48.328258 -0.162352 24.178247 - H 3.768830 25.726728 0.656429 - H 3.296665 25.705985 2.094666 - H 40.256897 24.236471 7.142844 - H 40.417825 24.893728 5.788587 - H 48.940904 0.645388 4.252513 - H 49.917865 0.038827 5.237158 - H 23.437967 45.616158 10.468497 - H 24.406364 46.739400 10.164474 - H 35.070456 49.991277 12.613444 - H 36.445647 49.361310 12.675788 - H 38.338265 0.606520 8.034146 - H 37.076291 0.447320 8.855104 - H 30.566497 29.223594 16.228678 - H 30.604283 27.881567 16.928273 - H 42.478341 25.794525 9.638905 - H 41.669959 25.653222 8.366723 - H 0.944680 31.137928 18.829492 - H 0.975569 32.181790 19.925527 - H 2.630551 37.190253 9.500000 - H 3.633999 37.140618 8.367514 - H 42.978285 32.464963 3.597859 - H 41.647321 32.858548 2.993274 - H 47.989755 43.498139 25.134513 - H 47.314988 43.606748 23.783665 - H 44.594426 1.320698 4.369544 - H 45.348891 1.154489 3.067602 - H 0.544749 2.086481 20.582379 - H -0.131074 0.904026 19.921349 - H 0.341044 35.168001 21.994735 - H 1.747565 35.716776 21.883206 - H 27.646799 34.549104 16.849153 - H 27.158254 33.324917 16.104447 - H 47.233442 30.865158 9.147302 - H 47.298315 32.183578 8.406048 - H 5.645941 44.643500 15.085414 - H 4.172153 44.404372 14.835092 - H 29.246503 24.244519 47.695089 - H 30.207163 24.455279 48.846004 - H 27.943533 38.289472 18.409527 - H 28.463420 37.587206 19.645826 - H 38.387850 37.161150 17.360961 - H 37.777179 35.958090 18.047709 - H 39.287221 44.617735 3.672059 - H 37.886873 44.488838 4.232689 - H 28.284085 22.287864 5.254840 - H 28.278576 21.547703 6.575455 - H 42.524079 31.458882 5.964828 - H 41.178491 32.140865 6.092057 - H 43.341902 41.166475 3.459191 - H 43.860773 40.118149 2.498107 - H 40.833570 22.868038 15.987768 - H 39.811927 23.981440 15.895699 - H 43.316902 27.060334 7.718747 - H 43.431917 27.616875 6.315562 - H 36.490117 26.743047 15.797574 - H 37.658642 27.614767 15.389470 - H 32.965680 31.969733 18.580298 - H 32.967531 31.341084 17.203093 - H 43.202055 25.666926 18.044094 - H 44.217382 26.585160 18.690510 - H 47.932443 4.392355 10.052513 - H 46.789970 3.428925 9.810741 - H 44.419062 38.508394 46.991965 - H 44.115776 38.218520 45.537356 - H 25.094747 45.478501 6.132651 - H 25.133408 45.131244 7.605680 - H 47.875292 44.051569 22.076188 - H 46.759684 45.009948 21.717267 - H 49.277449 46.175607 0.596605 - H 49.305852 46.936756 1.904940 - H 29.632973 34.407259 8.288850 - H 30.632780 34.037402 9.363785 - H 30.473945 29.462044 21.303747 - H 30.021141 29.853592 19.913224 - H 40.149289 27.534763 11.855647 - H 39.801133 27.607338 10.384112 - H 36.295973 35.301571 9.847659 - H 35.629412 34.444546 8.792623 - H 24.320811 45.666075 22.026982 - H 24.294553 44.152959 21.985917 - H 25.428015 36.070572 25.629774 - H 24.450345 35.079048 25.035690 - H 48.492976 34.255966 9.663096 - H 48.167554 34.589250 11.103554 - H 33.321129 39.138294 3.482041 - H 33.591336 39.421298 4.944502 - H 42.041364 34.520794 18.620149 - H 42.301477 35.998872 18.818949 - H 39.287000 36.776778 7.306365 - H 39.584397 35.306102 7.507767 - H 49.537052 32.314929 7.836047 - H 49.675370 33.764084 8.251635 - H 37.636480 32.666367 14.060328 - H 36.960727 31.569822 13.264813 - H 33.371590 32.635463 11.667998 - H 33.007355 33.305131 12.975963 - H 29.836159 33.206441 20.464624 - H 29.938018 31.722377 20.745827 - H 34.041884 40.434840 10.015414 - H 32.615183 40.001521 9.753394 - H 31.838684 42.158059 16.176233 - H 32.425014 41.868004 14.810956 - H 36.125963 40.363486 4.947092 - H 35.336911 41.630566 5.199677 - H 24.397123 32.337301 19.945683 - H 25.821382 31.946841 19.612633 - H 39.702832 31.367233 23.787966 - H 40.617187 30.534220 24.660857 - H 14.605673 19.093521 4.895959 - H 15.810034 18.920717 3.995100 - H 45.503287 39.199608 24.823305 - H 46.690557 39.915881 24.215655 - H 31.617095 46.256592 17.165024 - H 32.602609 47.205758 16.517150 - H 47.189195 39.038332 18.078315 - H 46.410523 38.090135 18.965157 - H 46.412596 47.899319 15.375170 - H 45.740196 46.615625 14.937100 - H 28.911955 44.766157 13.709638 - H 29.362101 44.588619 12.275154 - H 3.252260 39.805614 18.889318 - H 2.589382 41.125922 18.558752 - H 30.936884 29.413770 12.900441 - H 32.084063 28.522714 13.326932 - H 26.361191 25.214906 7.696918 - H 25.388190 25.487937 6.569702 - H 34.770293 33.892364 6.263862 - H 33.397411 34.267410 6.780032 - H 38.398206 23.785748 46.405490 - H 38.686170 25.106700 45.724273 - H 31.859031 24.658161 46.993502 - H 32.054605 25.696258 45.909067 - H 42.886389 31.170881 17.077142 - H 41.540125 31.141379 16.385334 - H 29.398386 43.459224 10.398774 - H 30.660430 43.219123 11.199707 - H 40.688982 34.396887 11.123192 - H 40.059953 33.461165 12.133461 - H 26.977941 29.972790 24.748567 - H 26.992434 31.174740 23.828240 - H 24.438389 40.624000 18.526970 - H 25.765548 40.941391 19.182565 - H 33.565316 46.407383 18.302510 - H 35.022523 46.111010 18.586424 - H 28.398101 31.852220 4.113593 - H 27.673100 32.431926 5.309508 - H 42.345374 3.405852 23.495446 - H 43.308686 3.954558 22.464501 - H 30.701729 36.997152 18.097057 - H 29.299747 36.453606 17.921276 - H 36.828388 45.518366 9.668032 - H 35.539721 44.866403 10.122098 - H 40.857318 43.251799 9.766186 - H 40.119983 42.292601 8.856146 - H 43.249546 37.970629 24.660138 - H 44.373611 37.380687 23.835311 - H 1.504416 34.302804 20.236270 - H 2.833969 33.870809 19.655265 - H 34.189171 30.205104 11.019119 - H 35.386954 30.945675 11.574787 - H 22.298582 25.681971 7.122094 - H 21.629214 27.039794 7.134761 - H 47.142687 37.813646 14.008228 - H 46.223252 37.600146 15.191847 - H 38.846695 37.881797 9.476736 - H 38.908857 36.428826 9.897339 - H 31.457815 35.295048 7.015951 - H 31.987871 35.619325 5.635451 - H 43.238381 47.110567 15.694452 - H 42.239652 47.452192 16.779684 - H 23.075334 38.893297 12.926608 - H 21.642119 38.868530 13.413616 - H 41.150253 48.857836 25.636086 - H 42.436402 49.568367 25.271583 - H 26.281052 48.876823 24.938761 - H 25.481679 49.820145 25.812283 - H 40.359513 45.487957 15.069842 - H 39.279164 45.198011 16.089975 - H 24.303382 31.836443 23.685039 - H 23.049867 31.041537 23.982899 - H 1.189431 41.667878 16.122324 - H 0.711778 40.323297 15.616514 - H 32.596025 32.922525 47.612733 - H 33.747243 33.839228 47.968048 - H 28.696691 41.829350 11.807951 - H 28.513251 40.393031 11.366100 - H 22.176387 46.710984 18.936814 - H 21.900028 48.198353 18.879789 - H 33.064719 31.105247 7.454655 - H 34.209713 32.072424 7.241458 - H 25.841283 31.195484 8.822396 - H 26.966311 31.465753 9.798695 - H 43.806409 41.095397 16.149098 - H 44.440727 41.261263 14.784538 - H 27.300673 25.036562 3.764014 - H 25.842969 25.000522 4.171070 - H 42.712364 46.516097 11.263473 - H 41.443064 46.881760 12.003111 - H 37.532795 36.691841 4.273363 - H 37.824384 35.505998 3.378574 - H 37.688915 44.553198 17.869192 - H 36.874104 43.340420 18.265612 - H 32.639957 32.956686 1.035358 - H 33.678477 32.151672 0.283477 - H 44.941683 42.871511 3.933161 - H 44.455499 42.151765 5.173115 - H 33.436226 30.692159 21.231150 - H 32.494005 29.978922 20.284890 - H 26.881792 47.329891 3.454286 - H 27.919957 46.434256 4.096117 - H 39.624522 43.921531 13.381066 - H 38.243812 44.094573 13.977383 - H 38.225394 32.710146 22.189070 - H 38.398085 34.162034 21.796522 - H 0.620116 44.055190 18.094067 - H -0.621838 43.211050 17.902042 - H 34.637899 47.573724 2.404824 - H 33.347201 48.106217 1.819636 - H 34.373852 29.955205 8.730854 - H 35.469452 29.124831 9.364916 - H 50.499573 28.019141 27.647636 - H 49.274115 28.902283 27.748679 - H 28.831084 37.985784 5.749802 - H 27.521663 37.260583 5.523096 - H 28.460175 2.054674 5.994831 - H 27.385537 3.118382 6.069493 - H 5.765714 31.655027 13.514404 - H 4.632088 31.788315 14.508900 - H 39.035452 23.805835 9.023734 - H 38.749343 22.800793 7.928322 - H 43.258617 28.752526 15.809265 - H 44.623839 29.023175 16.404927 - H 42.499999 43.769186 26.264666 - H 43.471289 42.740790 26.804011 - H 46.116193 37.048050 9.985511 - H 47.127336 35.999674 9.572726 - H 33.142498 0.406755 36.107295 - H 32.186291 -0.448852 36.910726 - H 39.546520 36.691898 36.729478 - H 39.482226 35.585525 37.760837 - H 0.512843 36.519776 43.482539 - H 0.700323 37.750424 44.344079 - H 31.719392 45.981466 34.523646 - H 31.057343 46.948509 33.565307 - H 36.422228 38.354470 48.453057 - H 36.293862 38.739386 46.994545 - H 21.576614 34.036197 33.588320 - H 22.597393 33.490186 32.612729 - H 43.147452 37.844008 36.530242 - H 43.150780 36.994393 35.277230 - H 41.638423 27.484953 45.997696 - H 42.308134 27.515725 44.640333 - H 46.356579 30.273817 28.805163 - H 46.347319 31.787684 28.809115 - H 37.123690 28.816789 1.661392 - H 36.664610 28.456885 3.058392 - H 43.886309 31.231448 30.389391 - H 45.373664 31.142231 30.657181 - H 4.865175 39.402141 37.325264 - H 3.536302 40.048031 37.655139 - H 34.572390 37.507722 26.469805 - H 33.074173 37.699417 26.572243 - H 30.650849 48.437398 42.936380 - H 31.470419 49.455222 43.700732 - H 43.430801 49.281238 45.773059 - H 44.709172 49.976307 46.190842 - H 33.424571 37.045699 28.571394 - H 33.473794 37.448444 30.029910 - H 35.629974 1.516706 27.236742 - H 34.622686 1.788262 26.139689 - H 46.170109 39.250808 47.947732 - H 46.792971 40.217351 46.962982 - H 43.802234 28.112315 47.005459 - H 44.875676 28.071355 48.072202 - H 26.792571 27.221939 26.798594 - H 27.796772 28.339580 26.613242 - H 33.861070 39.251822 33.974215 - H 33.319409 40.307672 33.034172 - H 37.335637 35.006995 34.763823 - H 36.525332 33.737964 34.921499 - H 29.989423 47.696835 26.456435 - H 28.503384 47.932214 26.288564 - H 34.740345 39.220643 40.538491 - H 36.168102 39.403713 40.069566 - H 38.763219 38.079933 39.133303 - H 39.091482 39.552541 39.258058 - H 4.150216 32.792695 41.766192 - H 2.922188 32.822671 40.881351 - H 28.815886 49.213075 42.120811 - H 28.440064 47.780009 42.432222 - H 44.734276 32.799292 43.637693 - H 45.956277 33.235171 44.417833 - H 42.742155 37.483007 44.157659 - H 41.522626 37.031044 43.382821 - H 41.502465 29.319119 1.253901 - H 40.783894 30.403836 0.479989 - H 34.482651 43.019287 21.269211 - H 33.262357 42.471601 20.560114 - H 37.808702 0.450487 24.735335 - H 36.588554 1.339613 24.623128 - H 38.325446 34.164011 1.519397 - H 38.969390 34.274918 0.153773 - H 47.445756 33.450163 29.812392 - H 46.400354 33.910077 28.818657 - H 36.046905 30.385645 27.445283 - H 34.631255 29.851765 27.392366 - H 48.584771 36.167229 27.129558 - H 47.821899 36.466464 25.856616 - H 48.364751 27.439707 34.445365 - H 48.936786 27.382448 35.845862 - H 1.831481 48.019981 25.232786 - H 0.515241 47.457506 25.725767 - H 44.371835 22.802023 41.636019 - H 44.378422 21.841870 40.465567 - H 28.025164 22.354849 48.667591 - H 28.811148 21.634435 47.592822 - H 35.592963 48.959239 42.169318 - H 36.164230 49.192820 43.551704 - H 35.368659 44.880165 27.373390 - H 34.283843 45.794858 27.901033 - H 23.275208 39.821394 37.567579 - H 22.484715 40.773516 36.695524 - H 34.927876 27.749878 37.291397 - H 35.621690 28.908142 37.976190 - H 45.438883 45.602930 45.254161 - H 44.501652 44.915956 44.283821 - H 31.273187 24.237138 31.496814 - H 31.918278 25.606719 31.497935 - H 29.066810 28.643820 23.633962 - H 29.722063 29.929530 24.091661 - H 0.632225 21.718301 33.594821 - H -0.472563 22.514778 32.933789 - H 47.487284 37.685286 45.620461 - H 46.093036 37.231034 45.244134 - H 43.777468 36.084236 42.405031 - H 44.641511 34.877099 42.701926 - H -0.606989 42.127835 20.913769 - H 0.294159 42.271652 22.121720 - H 34.472643 27.227459 45.607332 - H 34.619067 28.473842 46.454082 - H 33.879789 31.436422 41.150232 - H 35.347347 31.497788 41.516843 - H 41.172851 42.986533 42.196247 - H 42.524389 42.367232 41.910403 - H 28.622743 47.886224 34.252937 - H 28.935976 47.056020 35.479534 - H 31.958605 41.263379 27.851958 - H 32.185980 42.643315 28.431589 - H 27.617328 38.633582 30.954688 - H 26.778339 38.396261 32.192296 - H 39.824169 31.029545 21.573524 - H 38.988454 30.116000 22.444680 - H 41.064580 33.623776 31.748064 - H 40.279955 32.985962 30.621364 - H 31.128734 24.446987 40.629558 - H 31.775174 25.746131 40.198007 - H 40.997741 37.071631 34.303578 - H 39.637828 36.841341 33.679479 - H 0.847008 22.338643 41.134653 - H -0.104571 23.458715 41.497742 - H 33.722285 37.595673 43.927549 - H 34.479724 36.334438 43.570522 - H 34.263107 32.256761 30.382392 - H 35.291640 32.168840 29.275014 - H 34.927823 24.135382 49.945736 - H 34.698665 24.366901 48.467297 - H 33.543095 28.019331 33.054717 - H 33.920152 29.006257 31.970419 - H 3.049876 26.266945 44.233679 - H 1.668039 26.879873 44.151569 - H 49.601869 43.393782 37.230592 - H 48.975164 42.032590 37.015436 - H 48.602831 30.998090 28.194161 - H 49.827449 30.833351 29.068843 - H 44.585491 41.383877 34.936618 - H 45.310308 40.165537 34.405407 - H 0.984313 30.721657 46.288662 - H 1.743125 31.294366 47.466841 - H 30.907532 44.640349 24.446689 - H 29.859837 45.328905 25.295290 - H 28.540643 38.607648 45.183288 - H 28.491952 39.345712 43.862385 - H 22.375580 21.782737 33.752021 - H 23.190772 20.684562 33.102893 - H 38.440708 26.861482 33.297536 - H 38.746526 26.666290 34.767322 - H 40.191417 30.372347 45.306219 - H 40.061973 31.323348 46.477004 - H 28.376807 34.001707 39.707463 - H 29.485156 34.897541 39.196642 - H 32.082000 46.771390 44.909401 - H 32.784111 47.964706 44.297083 - H 35.651686 48.770432 30.980394 - H 34.586485 49.350934 30.074713 - H 38.395712 32.901482 35.841378 - H 39.756398 32.285535 35.594321 - H 33.713678 23.424175 35.342027 - H 34.931165 24.283983 35.076788 - H 30.275127 42.641738 44.466964 - H 31.527592 43.018244 43.704424 - H 26.253395 46.288844 45.961799 - H 26.203574 47.178419 47.185756 - H 47.879984 40.240097 0.948785 - H 48.329098 41.588705 1.469793 - H 32.032648 46.669897 22.044555 - H 31.488555 45.603246 22.970899 - H 41.916988 29.411766 42.714264 - H 43.270959 30.073985 42.572407 - H 1.989777 43.495370 41.937434 - H 2.860468 44.113006 43.010895 - H 0.954928 27.875453 34.371959 - H 2.203096 27.076743 34.681854 - H 1.455831 28.539405 0.595310 - H 2.163361 28.174352 1.882956 - H -0.748530 35.844314 40.344791 - H 0.415467 35.748192 39.381584 - H 35.657598 35.002386 30.131115 - H 37.114193 35.236152 30.471085 - H 42.806552 41.275357 24.551273 - H 42.791523 42.695850 24.027947 - H 0.387454 40.157301 26.788816 - H 1.892237 40.272886 26.669812 - H 45.276575 36.993036 36.405356 - H 45.980533 35.739845 35.930117 - H 49.192528 26.227383 40.135992 - H 47.680146 26.236874 40.068871 - H 1.038910 28.930758 48.069567 - H 1.537034 27.511160 47.900722 - H 44.170742 31.342855 34.475799 - H 44.997462 31.464683 35.738172 - H 20.396459 31.787737 34.213484 - H 19.930513 32.991284 35.004852 - H 39.493296 46.932939 40.902255 - H 40.462717 46.086475 40.104998 - H 22.694769 35.883063 32.542386 - H 23.776107 36.880565 32.185185 - H 40.309789 25.897176 48.544433 - H 38.958857 25.677435 47.897446 - H 36.089444 43.210507 42.485967 - H 36.629175 43.027873 43.888547 - H 35.005047 35.487315 48.138708 - H 34.877931 35.340512 46.637313 - H 47.731248 23.397192 43.683296 - H 47.308571 24.504880 44.624714 - H 47.754047 35.355712 0.543577 - H 47.638296 36.530358 1.491577 - H 26.637602 45.359561 28.054347 - H 25.602196 44.588639 27.263454 - H 4.425913 36.747667 41.056607 - H 3.969269 35.365495 40.640709 - H 33.687094 40.200048 43.704974 - H 32.356510 39.995498 44.397506 - H 33.823940 27.479609 41.110625 - H 33.702570 27.875703 39.654509 - H 40.937228 48.080165 44.720042 - H 41.351355 47.056444 45.755604 - H 44.117235 36.933159 30.868059 - H 43.903906 35.627500 31.604023 - H 33.590037 35.060489 29.547918 - H 32.823073 33.776677 29.783480 - H 49.736033 39.408913 5.289332 - H 48.889534 40.457677 5.978846 - H 27.110823 31.796662 48.506304 - H 27.780037 30.525561 48.028446 - H 31.015409 35.374375 26.445503 - H 29.509558 35.338474 26.293785 - H 32.079023 48.323385 27.175980 - H 31.109548 49.479759 27.054261 - H 27.730534 31.827769 26.503922 - H 28.522348 30.876961 27.376212 - H 43.610422 1.263752 38.053225 - H 44.355655 2.439639 37.458403 - H 26.325661 44.641840 43.987887 - H 24.813000 44.703066 43.989829 - H 3.255295 30.624359 42.894575 - H 3.263970 30.047564 44.294264 - H 29.971321 37.987272 36.530095 - H 29.232268 37.036622 35.612511 - H 48.592292 24.195943 29.842640 - H 48.786241 24.069378 31.338722 - H 28.316802 30.914277 35.670469 - H 28.322024 30.488532 34.217675 - H 42.586301 38.362716 33.256701 - H 42.823825 36.942164 32.790323 - H 5.144811 37.954645 1.639317 - H 5.236011 38.750306 0.354598 - H 41.814053 37.493841 27.344502 - H 41.761150 36.558206 28.533487 - H 38.481382 32.009373 39.026486 - H 38.781770 33.486857 39.163243 - H 38.495761 47.726503 34.680264 - H 39.436460 48.538107 33.815233 - H 41.487208 41.743445 45.906550 - H 40.855841 40.917633 47.007144 - H 24.730300 28.799503 45.145871 - H 25.829156 29.837727 45.065243 - H 41.694380 1.487631 32.630241 - H 40.583718 1.212807 31.638880 - H 40.687820 37.853870 49.217559 - H 40.999780 37.441936 47.794574 - H 35.564368 0.476115 35.534845 - H 34.654658 1.679081 35.403718 - H 42.335118 4.103041 25.534661 - H 43.256797 3.445327 26.539556 - H 36.187615 45.803372 24.838716 - H 36.876530 45.825283 26.186607 - H 31.858084 30.211166 30.539899 - H 30.356272 30.039855 30.455588 - H 43.454163 40.292660 41.402666 - H 44.301680 40.850374 42.526305 - H 40.683186 26.275301 32.756220 - H 41.766589 26.826457 33.658639 - H 28.842475 41.926731 38.965608 - H 28.429044 41.486841 37.577276 - H 44.401470 45.103499 40.059604 - H 43.091988 45.696832 39.585149 - H 46.269223 44.610458 37.385602 - H 47.140567 43.373354 37.338370 - H 38.596159 30.846096 37.182909 - H 38.823364 29.551050 37.933329 - H 29.690553 3.547082 28.613344 - H 29.762104 4.855545 27.855255 - H 24.191969 36.661110 39.093213 - H 05.618916 36.991306 38.710216 - H 33.768814 27.172891 48.415060 - H 32.467398 26.492108 48.047983 - H 43.182462 3.239238 48.212977 - H 42.138707 2.607217 49.109091 - H 28.248144 44.725990 26.912886 - H 28.811709 43.510865 26.207045 - H 27.902435 38.709214 22.184941 - H 26.521106 38.197537 22.534241 - H 30.781668 37.106470 39.478256 - H 30.897802 35.965231 40.466174 - H 32.081382 30.230625 35.378367 - H 32.632851 30.368834 33.975272 - H 4.185039 47.486235 37.851476 - H 4.923395 46.531716 38.765598 - H 35.678114 39.002996 42.952028 - H 35.924812 41.193460 43.497597 - H 38.629041 37.311346 42.656521 - H 39.188630 38.699935 42.881410 - H 36.915837 44.036927 40.277857 - H 36.231509 43.660467 38.980988 - H 33.813914 45.290563 47.253168 - H 33.802781 46.056043 45.947101 - H 35,789924 47.554718 27.904898 - H 35.436326 49.026465 27.876215 - H 38.915664 44.459719 27.036126 - H 38.858415 45.275351 28.310239 - H 33.079025 41.316344 47.439283 - H 34.109026 42.322168 47.907592 - H 29.756330 31.888565 37.226466 - H 28.976680 33.186144 37.244404 - H 24.629172 36.070656 35.087412 - H 23.733543 37.288768 35.164526 - H 34.094519 42.252937 29.991345 - H 35.309955 42.979089 30.527362 - H 44.302169 45.080547 32.990944 - H 42.793098 45.149508 32.891726 - H 36.118765 31.448856 49.570430 - H 36.718670 32.817292 49.814138 - H 28.771711 33.566270 28.310898 - H 29.649367 34.044014 29.528165 - H 41.166161 45.205084 34.835542 - H 40.835241 44.585447 33.494484 - H 35.984550 26.086707 28.207783 - H 35.778967 27.559852 28.489696 - H 2.437013 41.919206 39.311471 - H 2.068576 43.385982 39.242798 - H 36.722683 38.719906 28.495901 - H 36.682754 37.229589 28,232734 - H 49.533744 27.174336 31.132655 - H 49.023319 27.277722 32.554159 - H 31.952876 44.292642 29.359979 - H 33.016920 45.065995 30.109399 - H 29.468079 19.084067 34.218789 - H 30.372223 19.179299 35.429305 - H 0.808288 34.303757 40.965546 - H 1.158653 33.058522 41.752011 - H 1.994916 44.088026 36.930499 - H 1.306418 45.071184 37.853139 - H 31.021206 46.286129 40.230190 - H 31.194034 45.380138 41.430692 - H 32.536033 46.981811 48.147535 - H 32.448717 46.066747 49.350403 - H 42.172161 31.828631 41.749387 - H 43.232213 32.007865 40.683526 - H 31.632762 2.264571 39.276804 - H 31.558166 1.701715 40.680201 - H 37.020305 37.451647 44.174565 - H 37.068217 37.144248 45.656154 - H 47.934445 39.449114 28.521671 - H 47.288059 38.794135 29.723787 - H 36.548675 26.430374 41.020272 - H 36.230549 27.343773 42.184915 - H 43.805321 47.704597 36.798762 - H 43.728410 47.420674 35.313714 - H 42.398318 33.675156 44.771964 - H 42.316209 35.095011 44.253152 - H 36.602237 45.331436 33.753508 - H 36.461425 43.920636 34.284273 - H 39.730330 42.226675 26.103193 - H 39.154892 42.908082 24.879898 - H 37.599050 48.421385 28.906463 - H 37.941265 48.390729 30.380860 - H 39.422376 33.744813 42.372354 - H 40.913056 33.584406 42.582202 - H 35.247134 32.529123 35.998050 - H 34.824521 31.737318 34.778896 - H 47.994956 50.358655 44.959204 - H 48.006346 48.877828 44.644693 - H 47.201983 34.780862 33.947942 - H 48.588612 34.421491 33.458038 - H 45.868607 42.822911 25.539978 - H 45.855040 41.309179 25.521915 - H 39.156722 24.118832 3.350152 - H 39.819430 23.069832 2.482792 - H 37.159643 40.573295 46.477569 - H 36.216094 40.115362 45.385824 - H 42.337523 44.698734 37.709934 - H 42.696588 45.413409 36.424551 - H 45.181669 23.454087 34.502684 - H 44.687253 24.147098 33.250812 - H 43.147144 34.114192 37.215285 - H 42.582784 35.518851 37.197218 - H 46.758576 36.816377 40.096261 - H 45.652338 36.371468 41.029099 - H 27.411579 26.121941 33.100076 - H 27.938013 25.586614 31.785471 - H 40.628014 24.631750 28.161988 - H 39.751753 24.449916 26.940924 - H 33.299967 43.422861 25.373263 - H 33.146280 43.439839 23.867279 - H 37.528124 31.698418 29.258123 - H 37.660548 31.102776 27.872638 - H 49.885718 33.778624 29.845053 - H 49.409465 32.938329 31.010807 - H 42.335695 31.616844 45.803225 - H 43.636106 31.661463 45.029381 - H 31.378185 39.734447 25.755913 - H 32.804860 39.626576 25.261082 - H 35.642960 32.057388 15.564379 - H 35.323548 31.749082 17.011728 - H 24.302279 43.204115 47.957407 - H 24.343742 43.323438 49.466028 - H 34.184865 45.529210 1.485389 - H 33.584909 44.213963 1.934913 - H 37.410041 39.979627 37.520092 - H 38.225335 41.254378 37.566988 - H 46.901026 22.104445 41.544253 - H 47.842577 21.226058 42.340378 - H 35.150780 31.398477 22.887022 - H 35.392933 30.067190 23.565940 - H 25.829281 29.559937 29.572043 - H 26.196576 28.124682 29.883543 - H 33.055567 39.010871 47.489332 - H 34.168470 39.504648 48.389069 - H 23.976365 26.959971 1.022177 - H 24.968089 25.877589 1.392083 - H 33.477152 44.161516 45.192620 - H 33.417776 42.660871 45.383500 - H 38.385710 33.770759 31.466110 - H 37.530471 33.517333 32.689318 - H 26.151461 40.726314 37.714177 - H 25.507869 41.063547 39.042318 - H 48.951147 1.938258 33.835093 - H 49.483589 1.947910 35.252241 - H 38.787003 37.796332 29.734441 - H 39.693147 37.267765 30.825961 - H 39.763616 29.865292 41.188540 - H 39.881943 30.775958 42.392110 - H 46.390885 42.555368 33.174790 - H 45.289200 41.815618 32.446123 - H 38.242157 39.783409 35.538252 - H 39.009649 39.770574 34.233382 - H 47.179260 37.966020 43.366588 - H 46.533238 38.125984 42.006822 - H 47.943810 36.560826 32.337893 - H 47.786410 37.594381 31.242958 - H 31.380844 40.942681 20.795765 - H 30.642783 42.263057 20.857154 - H 33.500929 47.209487 31.345025 - H 32.943698 46.258300 32.382633 - H 38.161185 22.190787 39.421086 - H 38.696720 23.604044 39.509421 - H 31.018743 34.932732 35.418311 - H 29.977396 33.846168 35.254389 - H 34.368120 44.235828 38.074355 - H 34.214726 42.786186 38.482894 - H 40.173679 40.725801 40.894959 - H 41.376356 40.995708 40.015975 - H 34.777349 35.553873 40.836583 - H 34.505887 34.521389 41.909980 - H 29.944800 0.288891 32.502086 - H 29.915519 0.685128 31.041253 - H 38.779100 31.331505 1.414457 - H 40.059322 32.139537 1.411084 - H 43.977102 21.058220 35.094029 - H 45.481227 21.135392 34.940577 - H 34.085204 30.031539 29.999225 - H 33.046443 29.045964 29.507786 - H 26.727421 28.386158 43.414147 - H 28.137822 28.511281 42.878415 - H 37.586794 35.308719 25.932099 - H 37.254079 35.536734 24.472919 - H 2.384935 30.694911 36.697513 - H 3.886866 30.676527 36.508408 - H 29.100453 34.813089 33.195939 - H 28.729702 36.272121 33.035742 - H 45.050069 37.557618 26.130577 - H 44.353572 37.075536 27.385322 - H 33.923965 42.539715 27.108605 - H 35.133031 42.080226 26.321887 - H 49.507208 39.548658 36.614673 - H 48.407296 39.769514 37.631191 - H 48.581320 36.001405 30.001128 - H 49.512079 35.499177 28.917915 - H 46.212742 44.381145 29.912371 - H 46.306475 43.889314 31.341081 - H 25.399825 37.800091 0.987447 - H 26.368062 38.170091 2.090856 - H 39.965206 27.427772 39.449454 - H 40.869872 27.617788 38.250551 - H 1.382262 39.172836 33.009258 - H 0.570267 40.409587 33.330206 - H 28.217352 26.464620 43.801162 - H 28.022583 25.368294 44.826848 - H 48.009234 47.293415 32.117196 - H 49.391489 47.893205 32.263886 - H 36.051238 36.621582 36.993080 - H 36.914031 35.549262 37.623647 - H 28.255629 29.000709 30.228938 - H 29.292915 27.903079 30.334492 - H 39.337574 47.753877 42.934352 - H 37.953444 47.339602 42.482185 - H 42.503809 30.212135 39.507540 - H 42.739317 30.789609 38.128063 - H 35.938009 44.643679 45.322355 - H 37.449605 44.695931 45.257224 - H 40.889265 35.222575 30.109028 - H 41.967518 36.209049 30.504167 - H 34.596104 46.355679 38.818929 - H 33.224777 46.070877 39.393599 - H 33.966505 38.893491 31.708567 - H 35.364289 38.395763 31.407967 - H 48.357679 30.521533 34.396918 - H 48.571570 29.416672 35.409552 - H 40.864864 43.761699 39.104368 - H 41.612180 44.061602 40.386347 - H 37.496656 44.850107 30.235450 - H 38.334964 46.069999 29.917649 - H 1.342132 30.278699 32.781904 - H 0.358971 29.272295 32.222940 - H 37.079722 34.571322 28.061071 - H 36.725698 33.544080 27.006871 - H 43.804933 42.365015 49.707154 - H 43.679659 42.771427 48.254215 - H -0.234254 32.156950 32.894784 - H 0.877126 33.155376 33.139477 - H 1.764169 37.040284 32.380627 - H 0.312249 37.288364 32.030944 - H 46.122509 27.815973 27.674604 - H 45.106989 28.474603 26.765306 - H 48.491760 31.337297 44.932617 - H 49.798273 31.807917 44.329760 - H 25.087396 34.431957 27.285376 - H 24.658358 35.430778 28.339026 - H 26.637884 28.218341 34.611688 - H 25.930880 28.429587 35.933586 - H 45.752227 30.118835 44.768783 - H 44.765516 29.830921 43.657297 - H 32.007816 29.419583 27.058204 - H 32.214276 30.848748 27.512909 - H 48.853609 36.683521 34.860356 - H 48.049100 36.977730 36.108595 - H 0.787799 38.681542 46.190175 - H -0.179945 37.811703 46.963963 - H 28.573085 40.887156 23.796497 - H 27.312632 40.055144 23.692059 - H 29.129056 38.053857 32.953365 - H 30.470820 37.365701 32.819183 - H 41.814821 26.415098 1.931702 - H 43.272594 26.015694 1.846436 - H 38.090371 29.326552 47.182484 - H 37.367499 30.302619 46.278798 - H 5.321194 29.133563 48.662593 - H 3.810270 29.041659 48.686189 - H 46.123076 39.543872 37.130967 - H 46.831894 38.738053 36.063200 - H 41.499025 33.511708 33.630443 - H 42.032063 32.210947 33.068494 - H 35.936434 44.221021 31.708052 - H 35.185348 45.316980 30.982355 - H 23.709309 32.954405 29.009090 - H 22.259793 32.689825 28.661533 - H 37.028282 42.966028 46.870955 - H 36.242340 42.150969 47.875877 - H 30.047032 36.064296 29.919948 - H 31.331690 36.862740 29.983473 - H 27.182471 4.616777 23.010137 - H 27.220141 3.103917 23.051721 - H 28.943607 46.935711 28.474595 - H 29.040475 46.085407 29.723392 - H 30.219464 43.450469 28.035780 - H 29.739912 42.762932 29.296422 - H 30.172847 32.809110 43.025677 - H 30.845789 32.413144 41.728659 - H 42.947823 26.258546 38.254637 - H 43.120152 27.762083 38.294318 - H 44.118150 44.527650 28.440968 - H 45.427404 44.920305 27.790146 - H 46.424881 48.080923 42.122888 - H 45.915840 48.534413 43.474598 - H 34.853241 22.694311 39.271797 - H 36.073925 22.813872 38.384368 - H 40.966238 35.423474 49.156765 - H 41.446438 34.055330 48.721465 - H 49.166197 29.835113 47.994509 - H 48.150856 30.915999 48.298918 - H 26.951878 33.574736 41.640304 - H 28.357236 34.029954 41.971424 - H 40.888764 43.703410 31.381422 - H 39.432020 43.676196 31.792580 - H 22.973643 29.854774 32.103537 - H 21.737018 29.298083 32.776402 - H 25.672763 35.191503 31.911021 - H 26.000957 36.091031 33.083639 - H 28.260326 42.840742 32.441552 - H 28.157356 42.783306 30.932249 - H 1.633911 31.953976 43.543185 - H 1.383209 33.315555 44.155677 - H 47.208850 26.599532 42.928037 - H 47.596522 25.426609 42.052904 - H 19.981498 39.516294 33.796837 - H 21.432880 39.936409 33.891122 - H 41.615198 28.665610 30.678993 - H 42.168166 27.718189 31.722312 - H 1.651925 38.059547 41.783037 - H 1.267074 37.300471 40.531003 - H 48.347657 47.203069 46.969292 - H 47.030586 46.488765 46.752522 - H 42.765472 42.968263 30.025437 - H 43.051967 43.981373 31.113289 - H 44.634208 26.058117 46.968465 - H 45.038002 24.962537 47.932078 - H 43.949486 27.310228 28.347783 - H 43.085098 27.826129 29.478523 - H 26.064621 33.831950 48.093834 - H 27.123796 34.353153 47.145999 - H 48.402512 44.466115 30.802766 - H 49.091920 45.770246 31.143141 - H 2.697380 34.218939 31.762012 - H 3.613530 34.072993 30.565657 - H 43.927704 0.060510 32.811315 - H 43.179684 0.869330 33.849666 - H 26.255609 31.953448 46.104048 - H 27.388923 31.749026 45.121345 - H 33.195278 3.158907 27.582556 - H 32.014596 3.972418 28.068441 - H 33.080352 37.498772 45.738955 - H 33.181056 36.702657 47.022682 - H 36.905285 39.241504 32.642720 - H 37.422787 38.368211 31.519579 - H 29.426860 35.705663 48.169953 - H 30.870673 35.965588 47.796137 - H 35.978563 29.239553 49.229619 - H 37.400579 29.508195 49.674139 - H 21.326596 38.100126 34.789483 - H 22.206127 38.716479 35.856454 - H 49.118536 27.039129 37.886626 - H 49.788252 25.778895 37.381465 - H 45.687295 43.461364 39.033889 - H 45.696015 42.907373 40.442758 - H 38.894462 27.778405 48.714542 - H 39.559489 29.025101 49.258035 - H 37.138516 32.777534 40.720151 - H 37.216163 33.084238 42.200623 - H 45.530325 33.574268 34.730660 - H 45.261997 34.716766 33.774317 - H 48.752365 38.507089 1.505651 - H 50.258461 38.560101 1.649735 - H 37.616850 21.340231 37.173793 - H 36.696721 20.727974 38.208393 - H 39.946385 45.555872 44.067876 - H 39.193531 44.412903 43.420783 - H 22.886371 23.355083 27.530739 - H 24.309260 22.974290 27.181055 - H 31.370818 31.834974 23.223531 - H 32.804409 32.256562 23.466379 - H 42.078955 29.030916 48.640168 - H 41.469293 29.500847 47.336568 - H 3.813839 30.654191 32.809388 - H 3.386859 29.850187 34.019001 - H 40.527394 41.649739 28.786966 - H 41.310563 42.366778 27.707894 - H 22.499132 39.812120 31.760515 - H 22.856761 41.046708 32.560384 - H 35.764927 46.671618 43.387322 - H 34.308598 46.388008 43.688266 - H 23.628013 43.490779 31.629023 - H 23.112865 42.305317 30.840862 - H 36.261411 38.213397 41.899828 - H 36.188353 36.761303 42.321707 - H 36.895362 47.651542 37.245490 - H 35.802814 48.644730 37.579875 - H 45.196404 47.767891 46.117163 - H 44.791490 46.669801 47.077443 - H 39.437821 28.100267 21.351465 - H 38.006936 28.481721 21.666040 - H 34.264446 0.301885 33.678410 - H 33.769384 -0.088654 32.302079 - H 48.346282 43.638203 33.981769 - H 47.839358 43.333251 35.375299 - H 43.824182 30.802435 32.473367 - H 42.863495 29.648550 32.667079 - H 29.139817 26.815773 40.410993 - H 29.058862 28.008265 39.481852 - H 3.820303 37.558565 44.565640 - H 2.900099 37.327532 43.385918 - H 46.268358 45.845616 33.623468 - H 46.252238 44.512500 34.340709 - H 32.839245 48.366800 41.661766 - H 33.016447 47.009539 41.014976 - H 41.257340 41.040696 30.859734 - H 42.711011 40.694949 31.103033 - H 35.378639 40.533930 28.557467 - H 34.992596 39.366545 29.440686 - H 0.291538 46.885653 37.068570 - H 1.615709 47.208912 37.727334 - H 39.925587 7.236575 20.992359 - H 40.014564 8.738334 20.822955 - H 36.616080 41.349635 31.521928 - H 36.928097 41.830430 32.923134 - H 4.419477 40.215308 28.868613 - H 3.677237 40.428518 27.566493 - H 47.633832 33.059691 46.464158 - H 46.251911 32.452676 46.581307 - H 41.133184 34.067570 35.808140 - H 40.100681 34.629667 34.854263 - H 37.321752 47.713686 24.930846 - H 36.940378 48.429846 26.208956 - H 47.044241 30.845116 36.363711 - H 46.083284 30.414057 37.451206 - H 2.794352 26.580411 41.249330 - H 3.304060 27.854322 40.609607 - H 44.833445 43.013490 36.392336 - H 43.381447 43.377088 36.165635 - H 31.408286 28.781366 46.472507 - H 32.546169 29.714934 46.118154 - H 30.503193 43.776239 34.633490 - H 29.128296 43.160094 34.781541 - H 48.846710 45.826168 45.032835 - H 49.033181 45.040324 43.752377 - H 39.284957 27.509493 36.807152 - H 40.213014 27.971938 35.704088 - H 43.143854 40.387361 33.524747 - H 41.632481 40.463301 33.481417 - H 32.543711 41.648039 34.584864 - H 31.709822 42.594853 33.748164 - H 37.125370 37.803691 34.918376 - H 35.860422 38.585458 35.202353 - H 31.797828 43.253522 47.175530 - H 31.225238 44.643741 47.352525 - H 39.124488 36.492984 26.477638 - H 39.021922 37.810640 27.215985 - H 32.405401 41.586036 37.669630 - H 32.264081 41.235963 39.135704 - H 49.838178 33.733922 38.055214 - H 49.890495 32.852377 39.284863 - H 25.250106 41.685461 28.775064 - H 25.621770 40.218656 28.727685 - H 42.778050 28.581857 35.580266 - H 42.297325 29.468552 34.451297 - H 20.867891 45.361094 24.009150 - H 19.466697 44.833647 23.784761 - H 32.621698 43.484739 32.046215 - H 31.473620 42.612485 31.584712 - H 31.311998 32.919811 28.695566 - H 31.153465 32.398635 30.108059 - H 42.198536 45.944293 48.160870 - H 42.267873 44.838234 47.129502 - H 32.261593 24.445166 29.255660 - H 32.819975 23.253103 28.507937 - H 48.555135 35.234330 46.854032 - H 49.332430 34.610662 45.714406 - H 37.097988 31.699580 31.833610 - H 36.444621 30.457590 31.265749 - H 43.646061 36.366941 0.688899 - H 42.989397 37.241764 -0.357702 - H 46.850745 33.734824 42.213721 - H 48.041731 32.874382 41.848909 - H 23.259398 39.426744 48.822054 - H 23.909939 38.069565 48.658477 - H 26.968211 33.340370 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32.066074 47.580075 + H 46.958532 44.535464 43.502604 + H 46.942624 43.106923 43.001693 + H 40.195520 42.116854 34.692471 + H 40.571479 42.181447 33.227419 + H 47.983651 24.058898 39.586918 + H 47.410458 23.684238 38.236743 + H 1.822103 26.570646 3.431330 + H 0.684127 25.742466 2.873636 + H 36.405566 37.422170 24.780782 + H 36.406651 38.706592 25.582128 + H 26.848047 6.444679 30.613028 + H 26.274186 5.732457 31.819393 + H 45.130812 26.727141 0.195284 + H 44.717535 25.547941 1.050027 + H 39.305438 24.636313 33.699194 + H 38.514781 23.364786 33.475643 + H 45.403161 24.914654 42.491213 + H 44.126942 25.341889 41.797938 + H 39.870505 40.462160 44.812441 + H 38.450765 39.936638 44.820109 + H 3.553236 45.202308 35.444721 + H 2.306937 44.706246 34.742899 &END COORD &KIND H BASIS_SET ${BASIS_SET} @@ -12339,8 +12338,9 @@ &END KIND &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL LOW PROJECT ${PROJECT} RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL diff --git a/benchmarks/QS_ot_ls/H2O-65536.inp b/benchmarks/QS_ot_ls/H2O-65536.inp index b48e3a2fea..48c083e937 100644 --- a/benchmarks/QS_ot_ls/H2O-65536.inp +++ b/benchmarks/QS_ot_ls/H2O-65536.inp @@ -4,7 +4,6 @@ @SET POTENTIAL_FILE_NAME POTENTIAL @SET EPS_SCF 1e-6 @SET EPS_DEFAULT 1e-12 - &FORCE_EVAL METHOD QS &DFT @@ -18,16 +17,16 @@ &END QS &SCF EPS_SCF ${EPS_SCF} - SCF_GUESS ATOMIC MAX_SCF 4 + SCF_GUESS ATOMIC &OT MINIMIZER DIIS PRECONDITIONER FULL_KINETIC &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL BLYP @@ -39,196614 +38,196614 @@ ABC 125.30 125.30 125.30 &END CELL &COORD - O -54.2140170000 -57.2905150000 -53.5536980000 - O -51.0321530000 -49.0523840000 -45.3163590000 - O -40.7401010000 -46.1133250000 -48.7383420000 - O -62.6423720000 -49.4368610000 -0.5697040000 - O -51.9739410000 -53.8904000000 -7.6162260000 - O -53.0129890000 -50.2658760000 -57.1540150000 - O -49.6098180000 -0.7510430000 -61.2633990000 - O -52.2718840000 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-44.5655930000 - H -52.8791510000 -56.9101770000 -45.7081920000 - H -60.9903920000 -52.3008640000 -45.2059800000 - H -62.3919190000 -51.7292480000 -45.2354880000 - H -58.1639200000 -52.5623320000 -33.7338690000 - H -58.2952750000 -52.3582230000 -32.2395530000 - H -55.8145470000 -31.2549380000 -56.7729680000 - H -54.3627040000 -31.3178150000 -56.3485930000 - H -62.0213290000 -39.0427290000 -57.3554690000 - H -60.6919260000 -38.5660450000 -57.9007720000 - H -61.7985210000 -48.7876190000 -31.3064730000 - H -62.3149480000 -50.1374380000 -30.8557130000 - H -51.8846120000 -57.2993330000 -4.5024220000 - H -52.7974720000 -57.7199000000 -3.3702970000 - H 0.3102820000 -38.9188280000 -59.6360280000 - H 0.1018620000 -38.3433790000 -61.0207000000 - H -44.2437070000 -39.2064810000 -51.9411440000 - H -44.5911550000 -38.6311970000 -50.5845960000 - H -2.3310750000 -57.9224840000 -55.5873130000 - H -1.4460330000 -57.6189000000 -54.3971730000 - H -56.2331310000 -34.7381900000 -1.2065980000 - H 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-34.4413310000 - H -53.1364840000 -37.4478540000 -36.4143160000 - H -53.4373920000 -38.6443090000 -37.2917240000 - H -62.9387340000 -46.4130130000 -39.3664200000 - H -61.7315070000 -47.1266760000 -38.7961720000 - H -51.7119750000 -48.3728710000 -43.6447250000 - H -52.9961360000 -48.0019480000 -42.9339210000 - H -41.4649360000 -42.4510220000 -60.9857100000 - H -41.2200210000 -41.1091380000 -60.3290060000 - H -34.7297850000 -38.4278170000 -29.6473210000 - H -34.9453420000 -39.0130100000 -28.2678360000 - H -37.2065660000 -51.1038020000 -48.2360290000 - H -36.0613570000 -50.9284870000 -47.2615250000 - H -49.5552090000 -5.1303640000 -54.4330010000 - H -49.5803270000 -4.8543980000 -55.9213250000 - H -55.6608670000 -31.6591760000 -48.3050910000 - H -56.1175640000 -31.5527760000 -49.7445360000 - H -50.6148670000 -53.6065370000 -34.1239210000 - H -52.0437460000 -53.3448920000 -34.5502330000 - H -56.6870120000 -26.8248710000 -54.0444880000 - H -57.6855970000 -27.9505370000 -54.2106180000 - H 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-57.8730910000 -37.4710990000 - H -49.6767210000 -59.1845090000 -36.9933280000 - H -49.6833060000 -41.1529890000 -30.8766340000 - H -50.4364220000 -40.0029630000 -30.2424790000 - H -53.3931430000 -37.7180590000 -45.9919100000 - H -54.2793430000 -37.9156320000 -47.2033180000 - H -35.1405560000 -42.6067120000 -56.8896180000 - H -33.7622130000 -42.1283880000 -56.4855470000 - H -56.4262750000 -34.9887380000 -59.4069530000 - H -57.2121700000 -33.7045560000 -59.2483900000 - H -55.5134060000 -48.6590490000 -40.0480990000 - H -56.4603430000 -48.8647900000 -41.2112310000 - H -46.2945890000 -36.4527510000 -40.0443040000 - H -45.8034690000 -37.8085940000 -39.5834480000 - H -60.2871180000 -37.5192590000 -35.2628750000 - H -61.5032040000 -36.6314220000 -35.1054720000 - H -3.3699460000 -60.6379220000 -29.5420260000 - H -3.7644430000 -61.9292020000 -30.2267610000 - H -58.6321710000 -39.4173970000 -39.2425110000 - H -57.8932970000 -40.7118540000 -39.5077300000 - H -34.0058290000 -42.5339880000 -32.3410190000 - H -33.5128560000 -42.0445050000 -30.9959240000 - H -58.5630770000 -46.3935820000 -44.0243190000 - H -59.9896010000 -46.5997330000 -43.5612580000 - H -54.0973660000 -38.7909480000 -39.4445820000 - H -53.7693230000 -39.6980080000 -40.6114270000 - H -32.4156340000 -36.8095910000 -44.5035660000 - H -31.5248140000 -36.0557010000 -43.5392080000 - H -60.8039720000 -34.4463820000 -42.8149110000 - H -60.4070170000 -33.0104200000 -42.5459580000 - H -54.2639020000 -52.8155360000 -34.9004730000 - H -55.2376390000 -51.6563550000 -34.9062110000 - H -47.6021440000 -41.8750460000 -32.1886430000 - H -46.4011010000 -42.6665600000 -32.6607610000 - H -57.8232460000 -47.4736030000 -39.9031660000 - H -58.4015800000 -46.2181090000 -39.2857840000 - H -42.7966210000 -37.2171650000 -49.0321790000 - H -43.2580770000 -36.7185390000 -50.3850740000 - H -56.4792710000 -47.6362160000 -38.1907730000 - H -57.6722780000 -47.1730840000 -37.3819840000 - H -53.2786230000 -31.5018150000 -29.2769420000 - H 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-55.0953200000 -51.0403290000 - H -43.7085200000 -50.8921070000 -56.8358600000 - H -43.6829510000 -49.5050590000 -56.2297750000 - H -37.0123020000 -52.5691010000 -33.8155150000 - H -38.2876210000 -53.1581270000 -33.2511530000 - H -36.3861660000 -44.3984310000 -53.4571830000 - H -35.0093450000 -45.0190980000 -53.5622110000 - H -38.3444340000 -51.3970310000 -51.7140310000 - H -38.5132690000 -49.9208800000 -52.0044900000 - H -36.3086400000 -38.0498840000 -49.4483040000 - H -36.2070720000 -37.0032800000 -48.3591760000 - H -34.3455640000 -49.1529770000 -63.4716010000 - H -34.7177750000 -49.6374290000 -62.0864440000 - H -38.5222590000 -37.8282510000 -54.7225820000 - H -39.4122490000 -37.9935120000 -55.9360490000 - H -39.7966430000 -55.4121220000 -56.0474690000 - H -39.7295140000 -53.9016060000 -56.1231840000 - H -36.7874250000 -56.0686840000 -46.0865810000 - H -37.8061330000 -57.1838570000 -46.1891440000 - H -29.0556250000 -46.4079110000 -57.6121730000 - H -29.8075190000 -47.1438420000 -56.5236160000 - H -45.9357850000 -45.3260340000 -51.5626770000 - H -46.9957410000 -44.5089080000 -52.2702740000 - H -39.4132880000 -58.8443870000 -47.9266580000 - H -39.6531170000 -57.3625510000 -48.1229720000 - H -40.7839810000 -49.8660450000 -54.4866900000 - H -41.2159170000 -49.8759120000 -55.9376300000 - H -44.1898810000 -56.2012050000 -55.7371310000 - H -43.8701040000 -56.5598050000 -57.1727650000 - H -39.1872860000 -45.2947610000 -52.7563630000 - H -38.9904100000 -43.8001860000 -52.6171560000 - H -56.0776650000 -58.2462060000 -55.9713890000 - H -57.4082390000 -57.8167790000 -55.3908210000 - H -44.0562600000 -60.3386170000 -54.1435260000 - H -45.2016770000 -59.7316680000 -53.3615230000 - H -26.8827360000 -47.7457090000 -55.5653090000 - H -25.3765330000 -47.6999390000 -55.4198680000 - H -39.4684710000 -48.2234950000 -50.1989470000 - H -39.3091540000 -47.3017200000 -51.3892590000 - H -40.1334170000 -40.3371620000 -57.1164520000 - H -40.0523560000 -41.1091150000 -58.4162270000 - H 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-41.1892150000 -59.1502120000 - H -28.6569490000 -40.8411590000 -58.9390250000 - H -58.1171650000 -61.3191450000 -46.5827610000 - H -56.9383390000 -60.6425190000 -45.9160960000 - H -37.8072810000 -52.7036000000 -28.1866710000 - H -38.6074230000 -53.8921160000 -28.6756470000 - H -39.7500160000 -57.8192000000 -52.2268970000 - H -39.7078090000 -57.3279040000 -53.6582400000 - H -33.4888610000 -41.7159120000 -58.3955820000 - H -32.0239400000 -41.4885470000 -58.7025130000 - H -36.8883930000 -53.7366850000 -54.0571850000 - H -37.8978350000 -54.7653330000 -53.5937170000 - H -32.0060020000 -59.3983240000 -51.5524400000 - H -32.6238450000 -60.4945740000 -50.7107730000 - H -34.9486130000 -60.1603030000 -56.4231000000 - H -35.5639120000 -59.0104040000 -57.1918880000 - H -48.5600100000 -50.2568390000 -55.5940650000 - H -48.2706120000 -51.7354970000 -55.4467070000 - H -47.2910170000 -60.1905510000 -52.0707390000 - H -47.3706770000 -59.2772460000 -53.2754890000 - H -47.5723750000 -56.9573810000 -60.7093610000 - H -48.7803780000 -56.5412270000 -59.8973020000 - H -36.5298260000 -0.2108210000 -59.5232220000 - H -36.7519840000 -1.3374540000 -58.5366930000 - H -11.3451700000 -55.3228250000 -47.3325750000 - H -10.4230890000 -54.3027690000 -47.9659380000 - H -43.2784930000 -49.8832760000 -51.9182960000 - H -43.7176950000 -50.9973800000 -50.9921380000 - H -44.2974170000 -61.6422350000 -34.7242560000 - H -45.6156530000 -61.2590550000 -34.0860370000 - H -40.2887980000 -40.5810590000 -51.0122930000 - H -39.4864850000 -39.7698630000 -52.0073560000 - H -35.6497030000 -55.0993180000 -53.5199550000 - H -35.1956390000 -56.4904380000 -53.9079070000 - H -39.5896370000 -55.0572930000 -58.4145800000 - H -39.8057000000 -54.4212520000 -59.7712910000 - H -26.5899590000 -48.4551910000 -53.6646360000 - H -27.4002850000 -49.4583430000 -52.8715700000 - H -61.2298100000 -47.7166770000 -48.4912180000 - H -61.7289280000 -48.7578710000 -47.5120910000 - H -43.6459310000 -54.1361560000 -62.5377360000 - H 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-43.0548700000 -28.6026530000 - H -44.7337490000 -32.1918090000 -57.9123550000 - H -44.4412980000 -31.2836810000 -56.7369090000 - H -36.3581580000 -56.5471100000 -56.5347440000 - H -36.5371710000 -57.7457430000 -55.6274800000 - H -47.4745140000 -50.1968230000 -49.5866630000 - H -47.1426630000 -50.6506130000 -48.1810150000 - H -31.2317540000 -55.3496230000 -53.6866090000 - H -30.2769420000 -56.4439980000 -54.1138960000 - H -39.8443910000 -50.9599540000 -2.2549190000 - H -40.8046230000 -50.4024990000 -1.2257960000 - H -37.0189290000 -53.3553310000 -48.3343720000 - H -38.4896150000 -53.1984090000 -48.6574090000 - H -6.8560140000 -43.8047980000 -45.3842120000 - H -6.6192910000 -45.1379170000 -44.7069750000 - H -48.1932760000 -38.9314910000 -61.2659300000 - H -48.3695070000 -38.6212760000 -62.7371900000 - H -35.9485880000 -53.5022190000 -55.8247170000 - H -37.2253100000 -52.6887070000 -55.8161510000 - H -30.4914510000 -51.0788560000 -48.4996250000 - H -30.6418070000 -52.2763260000 -49.4136020000 - H -39.0068040000 -61.2122180000 -50.7990660000 - H -37.6468310000 -61.3528870000 -50.1490050000 - H -41.3714120000 -52.4554770000 -54.8961540000 - H -41.6430130000 -52.7152630000 -56.3626600000 - H -39.3439490000 -48.0820400000 -56.1048260000 - H -38.2328610000 -47.2628010000 -55.4833540000 - H -44.8920790000 -25.8291910000 -61.0298380000 - H -44.5974300000 -25.3079260000 -62.4202910000 - H -31.9197390000 -42.5601940000 -55.1489590000 - H -32.5077000000 -43.9438140000 -55.3272630000 - H -38.6944660000 -45.8992390000 -39.8023290000 - H -37.6264260000 -45.4236710000 -40.7641090000 - H -36.8408560000 -50.6079150000 -44.2697520000 - H -38.2501550000 -50.0739330000 -44.1261090000 - H -46.4642300000 -26.5777720000 -58.3654680000 - H -45.0381660000 -27.0848570000 -58.3322660000 - H -35.4729230000 -32.5944520000 -58.3028850000 - H -36.4108010000 -33.7547920000 -58.5595770000 - H -36.1449290000 -58.2919600000 -47.8825650000 - H -37.2392120000 -57.9327940000 -48.8651340000 - H -41.4243980000 -48.1747290000 -47.7292420000 - H -42.6263440000 -48.9782130000 -47.2802020000 - H -50.3719980000 -33.8772790000 -3.5623120000 - H -51.7587060000 -34.2136950000 -3.0565820000 - H -42.2454630000 -44.4509560000 -55.5165560000 - H -42.7715800000 -43.0350150000 -55.4155300000 - H -40.8754770000 -57.6592130000 -30.6977510000 - H -40.4775820000 -57.2679680000 -29.2904480000 - H -37.3172800000 -1.0051930000 -53.9372960000 - H -37.0001190000 -0.7216700000 -55.3901960000 - H -41.9593960000 -54.3622890000 -32.4691620000 - H -43.4345870000 -54.3420340000 -32.8087130000 - H -25.8680370000 -59.6482190000 -53.8174860000 - H -25.3375750000 -58.2706660000 -54.1534230000 - H -42.3840660000 -51.1222340000 -60.3081750000 - H -43.1661660000 -49.8889390000 -60.7071680000 - H -46.5849940000 -60.5216090000 -3.8298150000 - H -46.5965190000 -60.7615770000 -5.3245320000 - H -29.6122360000 -50.9550770000 -57.4683780000 - H -30.4605430000 -50.9082460000 -58.7214060000 - H -34.4535750000 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-42.7910890000 - H -30.6557680000 -50.1687810000 -41.5157790000 - H -40.6256410000 -61.5133880000 -33.6996720000 - H -39.5954540000 -60.5056580000 -34.1634490000 - H -38.5057410000 -59.1390290000 -44.9314770000 - H -37.7674320000 -59.6976300000 -46.1292930000 - H -40.5358950000 -52.3013160000 -61.1690950000 - H -39.8670870000 -51.7089460000 -59.9469300000 - H -42.5967520000 -50.7177730000 -42.1068810000 - H -41.6431490000 -51.8835140000 -42.2604530000 - H -51.1671840000 -0.7039660000 -39.8512520000 - H -50.9542110000 -2.0827200000 -39.2633960000 - H -43.4022830000 -0.6765200000 -37.1076550000 - H -43.6824600000 0.3652800000 -38.1697510000 - H -31.5418480000 -55.7378160000 -40.2510850000 - H -32.9203170000 -55.1393740000 -40.4343460000 - H -33.8205430000 -53.2219760000 -36.5974810000 - H -32.6463820000 -52.9148980000 -37.5024370000 - H -42.6318450000 -50.2345590000 -38.4584770000 - H -42.6325910000 -48.8623830000 -37.8189240000 - H -51.3854390000 -58.8638540000 -47.4057200000 - H 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-34.8469340000 - H -44.2380650000 -51.5827600000 -35.3594480000 - H -46.3814930000 -55.4604500000 -37.4449050000 - H -46.0106540000 -53.9974480000 -37.5632210000 - H -40.5094930000 -53.9121600000 -43.3735110000 - H -39.0555290000 -53.5331970000 -43.1883860000 - H -44.6639220000 -54.0985370000 -59.3307440000 - H -46.0364690000 -53.5734010000 -58.9670930000 - H -44.9204790000 -60.3110460000 -38.5077680000 - H -45.2698300000 -61.5404750000 -39.3191580000 - H -37.6978440000 -57.5567030000 -33.3141290000 - H -37.6055670000 -58.4903800000 -34.5022480000 - H -41.7818880000 -57.2458190000 -34.3167640000 - H -42.6467520000 -56.1270330000 -33.7761840000 - H -29.8756380000 -59.3615930000 -37.3412050000 - H -28.5027990000 -59.9895740000 -37.4545620000 - H -35.0598310000 -47.1663600000 -32.0465410000 - H -34.4300830000 -45.8229200000 -31.7457410000 - H -40.6798050000 -53.8798020000 -27.3458060000 - H -40.4615360000 -55.3351790000 -27.7009530000 - H -49.6771580000 -50.9146790000 -36.9878480000 - H 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- H -1.1428250000 -61.0998460000 -18.9926990000 - H -53.3352870000 -58.1377570000 -29.1888700000 - H -52.0235610000 -57.7253570000 -28.5554700000 - H -52.9814460000 -52.6763240000 -17.0965040000 - H -53.8173520000 -51.7802960000 -17.9854880000 - H -55.9000500000 -48.8581850000 -22.8072350000 - H -55.4931850000 -49.7821810000 -23.9353240000 - H -44.3250910000 -59.4027110000 -33.2143970000 - H -43.7569410000 -58.0243400000 -32.9513530000 - H -52.9773360000 -53.3502350000 -14.9438060000 - H -52.2387760000 -53.3868050000 -13.6227880000 - H -49.8555860000 -47.9733490000 -20.0566720000 - H -49.5122440000 -48.5622110000 -21.4084310000 - H -1.8456320000 -53.7366070000 -26.9481520000 - H -3.1922700000 -54.4277050000 -26.9190780000 - H -47.5366660000 -47.3811630000 -16.2680110000 - H -46.8963710000 -47.9018900000 -14.9988540000 - H -52.6954280000 -55.9245870000 -21.4500520000 - H -53.7043740000 -56.9164140000 -21.9887570000 - H -0.4542600000 -52.8591240000 -27.6524210000 - H 0.6058630000 -53.8524950000 -28.0781530000 - H -59.7588380000 -29.0498870000 -25.7797210000 - H -59.8661290000 -29.8668640000 -27.0497330000 - H -61.8064560000 -60.2432430000 -25.1919990000 - H -63.0982560000 -59.5191160000 -24.8776920000 - H -56.0093970000 -58.8262120000 -1.5880590000 - H -54.5423630000 -59.1782040000 -1.7137840000 - H -49.6500620000 -51.0649970000 -32.7848820000 - H -50.6417800000 -51.0983300000 -33.9282460000 - H -49.0155700000 -55.2165280000 -18.0481550000 - H -48.6378610000 -54.9255730000 -19.4850190000 - H -59.7480100000 -46.2321690000 -15.2283960000 - H -60.6369000000 -45.3350460000 -16.0632250000 - H -53.2172980000 -57.2043920000 -0.9020380000 - H -52.2787160000 -58.3490080000 -1.2195510000 - H -50.8529600000 -50.0523030000 -59.4146980000 - H -51.9566960000 -49.7962220000 -58.4106640000 - H -59.9999690000 -55.2404820000 -17.5465100000 - H -60.7059550000 -56.5186250000 -17.9462970000 - H -48.0241820000 -2.2951800000 -25.1859030000 - H -47.7335390000 -3.7167520000 -25.6178240000 - H -50.6263090000 -58.0721710000 -15.0206110000 - H -49.7475380000 -59.0796870000 -15.7309410000 - H -30.0218410000 -39.7995530000 -21.7993540000 - H -29.9469710000 -40.4380520000 -23.1699780000 - H -54.8901430000 -60.4359080000 -21.8536650000 - H -54.8093940000 -59.8218370000 -20.4722560000 - H -28.4374980000 -56.5729330000 -33.8511390000 - H -27.6107120000 -55.3087220000 -33.7506840000 - H -44.1857960000 -36.4014060000 -27.7448980000 - H -44.2485830000 -34.8898890000 -27.8020750000 - H -53.7639280000 -54.2422220000 -20.4904960000 - H -52.7930540000 -53.6298290000 -19.5034430000 - H -54.6739210000 -49.2397140000 -20.6394850000 - H -56.1375160000 -48.8538260000 -20.6099470000 - H -1.3062270000 -55.9776280000 -22.6232530000 - H -0.7886180000 -54.7248090000 -21.9491450000 - H -60.5449020000 -60.0075350000 -29.2413160000 - H -60.9036190000 -60.8726780000 -28.0518860000 - H -41.8300750000 -58.5758120000 -25.4078980000 - H -41.0851520000 -57.9656020000 -26.5760700000 - H 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-56.8833210000 -27.5837080000 - H -55.1626720000 -56.3312140000 -26.7770480000 - H -49.2247870000 -57.7702120000 -23.6457120000 - H -47.8161970000 -57.3256830000 -23.3138020000 - H -43.5643750000 -58.0372260000 -27.7990750000 - H -44.7596710000 -58.8929790000 -28.1608050000 - H -55.7731970000 -45.1804010000 -20.9460620000 - H -55.8160400000 -46.6907320000 -21.0407300000 - H -59.3734080000 -30.3242280000 -10.4357870000 - H -58.8907070000 -30.6982850000 -11.8210580000 - H -52.6621870000 -51.5453960000 -12.9319450000 - H -51.5468680000 -50.5248150000 -13.0117820000 - H -0.3368070000 -48.2728000000 -28.7792810000 - H -0.9993510000 -49.2135450000 -27.7954480000 - H -59.7953750000 -56.7760930000 -25.5817030000 - H -58.6320790000 -56.7000180000 -26.5475460000 - H -56.8241360000 -57.2043910000 -5.3255200000 - H -57.2038570000 -58.5184090000 -4.6766270000 - H -44.3133660000 -54.1409490000 -10.1255160000 - H -44.1571200000 -52.6461400000 -10.3072570000 - H -48.4484360000 -51.7738390000 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-49.2695220000 -29.6624160000 - H -55.1193330000 -29.4467020000 -59.0164700000 - H -54.8712280000 -30.4629450000 -60.1108150000 - H -48.5427860000 -39.7327170000 -2.2346670000 - H -47.8332330000 -40.5717020000 -1.1932570000 - H -53.7463220000 -58.5363300000 -26.2805920000 - H -52.2790640000 -58.3081370000 -25.9856740000 - H -55.9489980000 -42.4132560000 -23.7874520000 - H -56.8209880000 -41.2264240000 -23.4367980000 - H -49.0650050000 -34.4289120000 -28.9077750000 - H -48.6984020000 -35.8541760000 -28.5526410000 - H -50.5914190000 -46.1030450000 -27.7998680000 - H -51.9664950000 -45.4698480000 -27.7887310000 - H -56.4495840000 -53.5582710000 -28.3141520000 - H -56.9100400000 -52.8132820000 -27.0792970000 - H -50.7113520000 -44.8798340000 -12.5492640000 - H -49.3846840000 -44.8344860000 -13.2771320000 - H -55.9867900000 -31.2693980000 -63.3823340000 - H -56.0277070000 -31.1478340000 -61.8738770000 - H -34.3642840000 -42.4996990000 -20.8591430000 - H -33.3500250000 -42.9813680000 -21.8746080000 - H -56.8627250000 -38.8055390000 -31.0554010000 - H -55.4633520000 -39.1500080000 -30.5917270000 - H -52.9598770000 -37.4180900000 -22.1973380000 - H -53.4838580000 -38.6922960000 -22.8248230000 - H -45.1939340000 -48.8739100000 -5.7846120000 - H -43.8501390000 -49.4761190000 -6.1359740000 - H -57.3276590000 -28.5296990000 -32.7604060000 - H -56.6319500000 -27.5968940000 -31.7920270000 - H -0.2217540000 -43.8369140000 -11.0649530000 - H 0.0184760000 -42.4953090000 -10.4059540000 - H -42.1158850000 -45.5681120000 -5.6267060000 - H -43.5416660000 -45.9988500000 -5.3555790000 - H -53.6559170000 -45.5968060000 -25.4623050000 - H -54.8633080000 -45.4267870000 -24.5649780000 - H -49.6550010000 -46.9559330000 -22.5971300000 - H -51.1417280000 -47.1425480000 -22.8132620000 - H -2.5147970000 -39.8267500000 -4.5819240000 - H -3.9719480000 -40.0740190000 -4.9097410000 - H -53.4781830000 -33.6240850000 -23.3722470000 - H -53.9102590000 -34.1442360000 -24.7267390000 - H 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-27.4223890000 -17.2988240000 - H -54.7406490000 -26.8981170000 -18.5916140000 - H -0.4768320000 -46.6035810000 -22.6824930000 - H -1.3123380000 -47.8418800000 -22.9283380000 - H -46.0857540000 -48.0421690000 -25.1360030000 - H -44.7381800000 -47.4415080000 -24.7966700000 - H -50.9039030000 -36.7387820000 -21.7856460000 - H -51.0777870000 -35.2541810000 -21.5456080000 - H -56.2024790000 -42.0560310000 -17.0947160000 - H -55.1980100000 -43.1805810000 -17.2300930000 - H -60.2510300000 -42.1550040000 -60.7858490000 - H -59.7538430000 -43.0680520000 -61.8863230000 - H -56.4516150000 -43.0107140000 -21.7275810000 - H -55.4046560000 -42.8338960000 -20.6484570000 - H -0.0088700000 -40.8025730000 -33.2051880000 - H -0.6875620000 -41.0429120000 -31.8734560000 - H -56.0737670000 -28.7053900000 -19.5702730000 - H -55.0332890000 -29.7908090000 -19.3937340000 - H -54.8084090000 -37.0676000000 -33.2316970000 - H -54.8296340000 -38.4673100000 -32.6552790000 - H -58.9222830000 -32.2329190000 -15.3642930000 - H -60.1076930000 -31.2914560000 -15.3457060000 - H -50.9623290000 -44.6915190000 -33.5916370000 - H -52.1665960000 -43.7747680000 -33.6263300000 - H -42.8855040000 -31.6326900000 -24.0675900000 - H -43.6394330000 -31.3111090000 -25.3404100000 - H -47.1160000000 -49.3792080000 -38.0258230000 - H -48.4620510000 -48.7308130000 -37.7816360000 - H -60.9059760000 -34.6690990000 -20.7090600000 - H -60.1347520000 -34.3466420000 -19.4468670000 - H -55.4808730000 -39.5797290000 -9.1238340000 - H -54.4591310000 -38.5024090000 -8.8283340000 - H -2.3840170000 -42.2307330000 -25.1595080000 - H -2.5360050000 -40.7246050000 -25.1402010000 - H -3.1617330000 -33.1781660000 -23.4252930000 - H -2.9518450000 -34.2935570000 -22.4234230000 - H -49.7779690000 -38.3056060000 -17.1241640000 - H -49.3422540000 -39.0661410000 -15.8898080000 - H -4.2286350000 -43.4006020000 -24.3487900000 - H -3.0060410000 -44.1171780000 -23.8161740000 - H -50.9258870000 -39.7069110000 -18.4150040000 - H 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-41.6979400000 -9.9928780000 - H -59.5082940000 -38.0921160000 -20.2177030000 - H -58.4844370000 -37.2098500000 -20.8997720000 - H -43.9107500000 -45.0458310000 -17.0138220000 - H -42.7747490000 -45.1073160000 -18.0126300000 - H -38.0490950000 -54.9745820000 -21.2821350000 - H -38.2576220000 -56.4584090000 -21.4981660000 - H -62.3934430000 -43.2986700000 -32.7650390000 - H -60.9174250000 -43.2721430000 -33.1005450000 - H -53.9495310000 -47.6459270000 -27.1178850000 - H -52.5911340000 -47.0283120000 -26.8625340000 - H -55.4167480000 -34.0776720000 -22.3766180000 - H -56.6399560000 -34.1847930000 -21.4910780000 - H -57.7877140000 -51.7017980000 -17.6557400000 - H -58.0482380000 -50.5909110000 -16.6607760000 - H -57.1321120000 -36.3528560000 -26.2468710000 - H -56.1292780000 -36.0694630000 -25.1487320000 - H -50.0735610000 -42.8644120000 -1.3855590000 - H -50.6695360000 -42.4472540000 -2.7132220000 - H -49.0892960000 -57.5233810000 -30.3169930000 - H -48.3218260000 -57.3746820000 -29.0205470000 - H -52.7835890000 -43.2098660000 -16.9388110000 - H -52.8371650000 -43.1896270000 -18.4516280000 - H -41.5281350000 -42.3313860000 -21.8978150000 - H -41.2362260000 -41.1021820000 -22.7319260000 - H -2.8551710000 -30.3045360000 -31.7221680000 - H -1.8376060000 -30.4814640000 -30.6153010000 - H -57.9929390000 -37.2821640000 -16.2205230000 - H -59.4445030000 -37.6843630000 -16.3724880000 - H -48.8444760000 -37.9933940000 -21.1093990000 - H -48.3088600000 -37.2895860000 -22.3380830000 - H -33.2211760000 -59.0164470000 -18.5544340000 - H -34.1840580000 -60.1743110000 -18.7096890000 - H -58.6895000000 -32.9525920000 -30.0361420000 - H -59.7205990000 -32.6747870000 -28.9630370000 - H -46.4911680000 -52.4336380000 -28.7351820000 - H -46.7506970000 -53.7635260000 -29.4104130000 - H -31.7824750000 -40.5388150000 -9.8071970000 - H -30.7177490000 -40.0108390000 -10.7450110000 - H -48.9455900000 -34.2533060000 -10.7399740000 - H -48.0265980000 -35.1438520000 -9.9311010000 - H -62.2038590000 -35.4622030000 -13.5671670000 - H -60.9171950000 -34.7916270000 -13.1350560000 - H -54.1325420000 -32.5951220000 -3.7551270000 - H -52.9960870000 -32.2494150000 -4.6936640000 - H -46.8826120000 -59.4712290000 -10.7501100000 - H -48.3099270000 -59.9512500000 -10.9058220000 - H -56.8196830000 -49.5012480000 -8.3948860000 - H -57.4318740000 -50.6798790000 -7.6682870000 - H -50.3616710000 -49.7378470000 -9.2613210000 - H -51.6330390000 -50.4628950000 -8.8742520000 - H -49.4009770000 -28.8758640000 -2.6655090000 - H -48.5686200000 -29.4465870000 -3.7939390000 - H -55.3127180000 -56.5262190000 -6.8312090000 - H -56.6167170000 -56.2152010000 -7.5345930000 - H -45.2475390000 -44.3703520000 -15.0565830000 - H -44.0354660000 -45.1143710000 -14.5377290000 - H -53.0897620000 -39.7359500000 -7.7450830000 - H -52.0747980000 -39.3479030000 -6.6909660000 - H -58.5149590000 -60.4356560000 -6.9894870000 - H -57.1295160000 -60.2385280000 -7.5670540000 - H -51.4450710000 -43.4213920000 -8.3724750000 - H -52.2285320000 -42.2527940000 -7.8134920000 - H -55.0118270000 -44.0134440000 -2.5432430000 - H -54.1332660000 -45.2343790000 -2.3719390000 - H -60.2240990000 -38.6815590000 -5.4884520000 - H -61.1909300000 -37.5472660000 -5.7539940000 - H -55.0351440000 -47.0039380000 -12.0532150000 - H -53.5876420000 -47.3102940000 -12.3738080000 - H -61.5751540000 -32.6153530000 -12.0046280000 - H -60.9655950000 -31.2586530000 -11.7223190000 - H -46.8307690000 -42.2506270000 -9.5322300000 - H -46.2951240000 -43.6662410000 -9.5640980000 - H -57.1417140000 -35.7108590000 -6.1762400000 - H -56.0592870000 -36.5003620000 -6.8811720000 - H -48.3039090000 -3.5390760000 -5.9357430000 - H -48.4632280000 -2.0696800000 -6.2634430000 - H -42.7103430000 -32.4900030000 -9.8846930000 - H -42.1778410000 -31.1889960000 -9.3228070000 - H -54.5406850000 -57.3122860000 -16.2184130000 - H -53.4620870000 -57.1377030000 -17.2662880000 - H -45.2497730000 -49.2821820000 -14.0114440000 - H -44.4526270000 -48.0059990000 -14.1782040000 - H -57.6542540000 -33.1811380000 -4.8223830000 - H -58.9539600000 -33.8955540000 -4.5186270000 - H -53.2287480000 -36.6584360000 -9.9015450000 - H -54.6858280000 -36.7822220000 -10.2933230000 - H -2.3089880000 -47.5750290000 -12.3435690000 - H -1.0525450000 -48.0940750000 -11.6773580000 - H -56.0110620000 -45.5545530000 -6.2822150000 - H -55.2536230000 -46.5038450000 -5.3783200000 - H -59.7870010000 -50.3488390000 -1.4182900000 - H -61.0223660000 -51.1118190000 -0.9897700000 - H -52.0055080000 -36.1427080000 -15.2687050000 - H -51.7717740000 -37.4969990000 -14.6337560000 - H -59.7455790000 -44.8613650000 -9.6223340000 - H -58.4722310000 -44.5517720000 -10.3803790000 - H -51.3573100000 -33.1102140000 -14.3448010000 - H -50.9092720000 -31.7217210000 -13.9407670000 - H -57.1257770000 -39.3296190000 -12.9556970000 - H -56.5557190000 -40.7274240000 -13.0700150000 - H -48.9320100000 -1.8101010000 -14.0619370000 - H -49.1207540000 -0.3311130000 -14.3243580000 - 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-44.8615880000 -17.0397350000 - H -49.6413250000 -44.7420840000 -18.4191900000 - H -51.5259370000 -37.9087890000 -4.8605980000 - H -51.5863570000 -37.0556420000 -6.1097510000 - H -59.2334380000 -39.0416820000 -35.8341940000 - H -59.5164670000 -38.1932680000 -37.0556610000 - H -58.1838090000 -43.1135610000 -12.4804600000 - H -57.4452490000 -42.9640910000 -13.7935030000 - H -55.6130690000 -38.5929710000 -20.2123670000 - H -54.1303620000 -38.4925030000 -20.5011220000 - H -52.2779000000 -41.7585980000 -4.6437080000 - H -53.0428300000 -41.3652430000 -5.8895200000 - H -44.6972610000 -39.2620620000 -7.4321080000 - H -44.8442370000 -40.3922560000 -6.4356370000 - H -45.8881480000 -30.9902620000 -13.4579000000 - H -45.9154650000 -32.2792000000 -12.6643080000 - H -50.7348800000 -40.3008280000 -4.1786720000 - H -50.7685990000 -40.1635080000 -2.6713900000 - H -56.8433590000 -32.3189600000 -11.8079200000 - H -57.7550150000 -33.4845650000 -12.1275200000 - H -47.2746480000 -39.9575430000 -9.2799020000 - H -46.0940690000 -40.2329790000 -8.3731150000 - H -50.2532610000 -42.8780860000 -16.5334420000 - H -50.5002940000 -41.4107360000 -16.2546030000 - H -55.3640280000 -55.1714410000 -11.2155090000 - H -55.9521530000 -55.1490620000 -12.6103220000 - H -57.7379560000 -49.5866450000 -1.8846950000 - H -58.4850200000 -48.9984540000 -3.0627530000 - H -51.7518340000 -56.0208160000 -17.8536490000 - H -52.8573110000 -55.6629200000 -18.8240750000 - H -63.2288790000 -32.4983220000 -8.6320820000 - H -62.0864340000 -31.7249710000 -8.0086690000 - H -56.2375210000 -31.7030070000 -17.5588730000 - H -55.3863330000 -30.5665550000 -18.0840910000 - H -59.9937000000 -44.5415050000 -3.2708200000 - H -58.8975760000 -45.4601710000 -2.7743730000 - H -46.6953490000 -35.0921000000 -13.7667790000 - H -47.4199010000 -36.0662640000 -14.6711700000 - H -55.4307580000 -32.7828200000 -5.9177570000 - H -56.2569540000 -31.5413090000 -6.1784200000 - H -57.5138390000 -35.1869350000 -3.4371450000 - H -58.4256350000 -36.3713230000 -3.1968380000 - H -60.0316030000 -47.8370770000 -27.9732000000 - H -60.2417740000 -48.0744890000 -26.4928760000 - H -58.2554670000 -38.5356240000 -7.9704160000 - H -59.4957640000 -38.6747220000 -8.8272770000 - H -61.4149420000 -43.2931500000 -4.4126920000 - H -62.2370680000 -44.3112860000 -3.6515060000 - H -48.7725160000 -34.8752530000 -13.0942300000 - H -49.5845320000 -33.6185660000 -12.8634430000 - H -49.5035750000 -37.8962260000 -11.1055410000 - H -49.5142940000 -38.6599420000 -9.7984380000 - H -43.9712170000 -34.4124260000 -8.6571420000 - H -44.9078970000 -33.8477480000 -9.7038820000 - H -60.3673090000 -44.6685920000 -7.5605280000 - H -61.5474830000 -44.2329100000 -8.4027070000 - H -55.0945880000 -42.5439440000 -13.6520550000 - H -55.6960790000 -42.5006540000 -15.0406630000 - H -48.5294140000 -38.2677980000 -13.4161770000 - H -49.4165730000 -39.3875450000 -12.9151700000 - H -53.9169880000 -47.1467170000 -1.4690460000 - H -52.5518250000 -46.5027900000 -1.5855910000 - H -51.7116410000 -35.0383030000 -5.4757600000 - H -50.9747750000 -35.0055000000 -6.7978220000 - H -41.4709100000 -38.9731070000 -14.2396660000 - H -41.7771030000 -38.3631490000 -15.5909950000 - H -56.5860590000 -45.9614700000 -11.1398210000 - H -57.6623840000 -47.0260620000 -11.1477580000 - H -51.2727630000 -30.0837720000 -4.4203210000 - H -50.4528870000 -30.9318600000 -5.3692390000 - H -48.3515070000 -39.8698710000 -4.3703780000 - H -48.0229130000 -38.4512340000 -4.7843740000 - H -57.9244920000 -28.9943930000 -2.8625000000 - H -56.8687210000 -28.2402520000 -2.0824290000 - H -55.6269400000 -50.2033380000 -11.2711000000 - H -54.5722530000 -51.2885090000 -11.2271350000 - H -51.4049840000 -47.8261670000 -7.6352960000 - H -51.6452520000 -46.4612830000 -7.0259860000 - H -39.5282470000 -39.5182870000 -30.1754320000 - H -40.6849830000 -39.0948220000 -29.2953560000 - H -37.5100650000 -32.0294410000 -61.0055010000 - H -37.1396630000 -33.4768270000 -61.2499820000 - H -38.3302330000 -59.6700080000 -11.1136300000 - H -38.1409240000 -58.9141830000 -12.4116230000 - H -53.1237810000 -59.3314260000 -16.0919860000 - H -51.8210700000 -59.9732280000 -15.6642870000 - H -56.0469550000 -28.5478060000 -12.2369350000 - H -55.3407440000 -27.2128140000 -12.3416110000 - H -53.0574490000 -50.1181660000 -2.8074490000 - H -52.7998560000 -50.0415780000 -1.3175910000 - H -54.1174030000 -25.4303960000 -21.5942940000 - H -53.9831820000 -26.8384290000 -22.1340370000 - H -55.2128410000 -48.0333440000 -56.4284730000 - H -55.4877030000 -48.4938820000 -57.8441890000 - H -42.9864720000 -42.5783660000 -12.3449800000 - H -43.3007390000 -41.9602700000 -10.9992130000 - H -55.7838690000 -36.7444360000 -3.5890700000 - H -54.3501910000 -37.1377760000 -3.8749820000 - H -44.5461220000 -40.0557650000 -11.6002590000 - H -45.2688890000 -40.6961580000 -10.4343260000 - H -57.0747600000 -58.2641200000 -11.1396000000 - H -55.6493470000 -58.3563190000 -11.6411910000 - H -55.2473520000 -42.7013980000 -4.5168180000 - H -55.5970960000 -44.1743380000 -4.5217670000 - H -52.5417180000 -41.5824880000 -20.0999180000 - H -51.6248240000 -41.8039780000 -21.2840390000 - H -33.1936150000 -36.5734500000 -9.2122300000 - H -32.2869240000 -37.3077380000 -8.2475400000 - H -2.8591070000 -32.5484630000 -33.6272340000 - H -2.0872700000 -32.2136990000 -32.3686260000 - H -51.9441550000 -34.0351170000 -16.6477910000 - H -51.9313350000 -35.4174890000 -17.2648640000 - H -51.5969620000 -60.0103590000 -11.1116220000 - H -52.7831780000 -60.3389610000 -10.2302540000 - H -48.9603140000 -35.3184210000 -62.3200280000 - H -48.8125380000 -36.6455650000 -61.6067630000 - H -52.3518860000 -39.4314880000 -16.2398760000 - H -51.9259030000 -40.1615080000 -14.9838890000 - H -25.4479570000 -40.0460310000 -27.5676460000 - H -25.1197320000 -38.8056970000 -28.3712230000 - H -60.7327480000 -32.1137260000 -26.6635120000 - H -62.2393650000 -32.2619820000 -26.6591150000 - H -54.1347410000 -41.5286180000 -11.5975820000 - H -53.4624190000 -42.4666320000 -12.5773810000 - H -42.9524990000 -32.8617740000 -15.3441860000 - H -43.2432470000 -34.3434110000 -15.4542520000 - H -4.0388830000 -46.9153120000 -5.0815910000 - H -4.5473270000 -47.3716710000 -6.4325600000 - H -61.0833840000 -58.6124400000 -1.0469730000 - H -62.1759710000 -58.5498780000 -2.0930300000 - H -57.6543500000 -38.3654280000 -5.2267800000 - H -57.9747090000 -39.3512660000 -4.1234270000 - H -36.4961700000 -45.8927730000 -60.7063910000 - H -35.3021170000 -46.4087100000 -61.4809500000 - H -54.1366560000 -39.3698300000 -11.9878960000 - H -53.7244850000 -39.4910510000 -10.5362360000 - H -57.8682880000 -44.1843290000 -7.7584190000 - H -56.7514270000 -43.1630820000 -7.7187780000 - H -28.0505120000 -34.9974590000 -12.0021360000 - H -27.5154690000 -34.2270420000 -13.1904470000 - H -59.0927680000 -36.1869620000 -11.2875110000 - H -57.6571830000 -36.5072660000 -11.6458350000 - H -55.3125400000 -50.5672530000 -3.4117380000 - H -55.6394110000 -51.4720960000 -4.5806310000 - H -51.8693600000 -44.4138170000 -3.8536270000 - H -51.6049210000 -45.1370160000 -5.1570650000 - H -55.1931170000 -49.0977500000 -5.5972510000 - H -54.6807260000 -48.7142760000 -6.9692200000 - H -43.4368230000 -39.1879660000 -15.4239460000 - H -44.3098490000 -40.2900690000 -15.9852740000 - H -56.0800670000 -43.5658790000 -11.6373460000 - H -56.6627040000 -43.6143370000 -10.2408930000 - H -51.8922030000 -29.9961910000 -2.0441300000 - H -53.0285080000 -29.1502200000 -2.5780220000 - H -32.5940940000 -43.3913280000 -7.6225850000 - H -32.8525290000 -44.3132760000 -8.7952390000 - H -57.1699490000 -49.9681000000 -4.5947240000 - H -58.5602100000 -50.0102380000 -5.1924660000 - H -46.3130420000 -41.4070380000 -19.8134110000 - H -45.5040830000 -40.1351030000 -19.9536320000 - H -53.8957360000 -39.2660660000 -2.1241480000 - H -54.3158950000 -40.5644030000 -1.4686480000 - H -49.8036430000 -46.4088900000 -8.4582110000 - H -49.1453670000 -45.2935020000 -7.6743260000 - H -62.2956340000 -35.9667920000 -6.9083320000 - H -60.9463280000 -35.9840900000 -7.5946050000 - H -55.9495560000 -55.0890160000 -15.5935020000 - H -57.4190420000 -55.4412890000 -15.5017840000 - H -54.9378290000 -25.9943460000 -62.2441970000 - H -55.5211710000 -27.1873210000 -61.5172730000 - H -47.3839460000 -44.1443410000 -11.5343010000 - H -47.1029820000 -45.5381660000 -12.0541130000 - H -37.9925410000 -55.6610020000 -15.2528250000 - H -38.1280290000 -54.9088570000 -16.5596590000 - H -47.6112910000 -52.1025950000 -25.7675870000 - H -46.3289710000 -52.8679770000 -25.5191080000 - H -49.6874890000 -48.4570760000 -57.9431650000 - H -48.7727180000 -48.3327590000 -56.7433170000 - H -36.2430980000 -44.8899180000 -28.0848870000 - H -36.1698910000 -43.8295410000 -29.1629110000 - H -48.8400130000 -53.0272370000 -21.6666360000 - H -47.8413300000 -52.9934870000 -20.5293640000 - H -41.8452510000 -28.4094410000 -24.2888080000 - H -41.9369960000 -29.6948760000 -25.0832480000 - H -34.7979520000 -52.0490790000 -30.3753950000 - H -33.9813830000 -51.4508380000 -31.5011030000 - H -37.3602600000 -41.6363200000 -28.6030810000 - H -38.5415740000 -42.1270510000 -27.7934050000 - H -43.1467070000 -62.1590580000 -25.5401430000 - H -44.2356910000 -61.4483980000 -24.7649180000 - H -40.9014330000 -56.9891020000 -14.8061220000 - H -41.2027050000 -58.2284780000 -15.6216430000 - H -44.9699180000 -45.4963330000 -26.3459880000 - H -44.2503430000 -45.0416320000 -25.0940480000 - H -35.8601830000 -45.5670600000 -21.2138430000 - H -35.1875070000 -44.3357090000 -21.7823300000 - H -39.0615840000 -56.5374100000 -17.9864020000 - H -40.1213030000 -55.5168660000 -17.6294970000 - H -41.3648800000 -51.6781870000 -24.4674170000 - H -42.6583320000 -51.0182100000 -24.8955600000 - H -41.6710390000 -61.0830550000 -29.4005190000 - H -41.2259980000 -61.1795920000 -27.9567340000 - H -42.3858560000 -48.8817020000 -21.0376490000 - H -43.3462330000 -47.7115370000 -21.0207680000 - H -52.1184260000 -60.5041110000 -19.3687150000 - H -52.0957050000 -60.8987300000 -17.9073280000 - H -42.0415790000 -60.6222020000 -22.9338610000 - H -43.1116960000 -60.2736160000 -21.9213230000 - H -33.1417810000 -49.1386750000 -28.9109200000 - H -33.1474500000 -49.9273790000 -30.2031300000 - H -40.1340750000 -48.8123970000 -17.5747080000 - H -38.8774230000 -48.2563060000 -16.9395040000 - H -33.1939630000 -41.5442550000 -24.2619220000 - H -34.6014590000 -41.4745490000 -24.8150880000 - H -35.0173540000 -60.6560160000 -27.0575090000 - H -34.0571160000 -60.1464150000 -28.1111430000 - H -42.0655560000 -51.6248190000 -13.9381850000 - H -41.1898600000 -51.5249450000 -15.1690690000 - H -42.5165650000 -48.7204110000 -17.7149270000 - H -42.0190240000 -48.3952390000 -19.1072680000 - H -44.3462250000 -4.4125190000 -24.0755060000 - H -44.6167810000 -2.9232480000 -24.0478580000 - H -39.1240460000 -49.2794590000 -12.5340260000 - H -37.9660740000 -48.9890610000 -13.4649750000 - H -37.4931330000 -32.0815870000 -19.9314260000 - H -37.9152740000 -32.2534330000 -21.3750890000 - H -35.6137300000 -55.9692310000 -23.7044000000 - H -37.0325700000 -55.9125940000 -23.1794440000 - H -43.3573060000 -32.5305800000 -3.6001220000 - H -41.9680130000 -32.9555620000 -3.1745040000 - H -40.9947930000 -50.0791070000 -27.8567730000 - H -40.5358920000 -51.1307200000 -28.8444040000 - H -44.9285580000 -1.1765840000 -35.5258310000 - H -43.5700660000 -1.2382970000 -34.8605590000 - H -38.0889040000 -46.7730400000 -27.7630690000 - H -37.7400890000 -48.2356140000 -27.9394270000 - H -57.8928770000 -56.4423050000 -20.5070940000 - H -56.3846810000 -56.5638880000 -20.4575420000 - H -40.4970060000 -55.1932400000 -3.2341720000 - H -40.8238530000 -54.0478750000 -4.1686270000 - H -39.0216310000 -0.2364110000 -24.3584440000 - H -38.5792840000 -0.7613860000 -25.7077500000 - H -31.7423150000 -53.3003830000 -30.7036100000 - H -32.4674040000 -53.6833370000 -29.4310190000 - H -40.3140220000 -59.2121020000 -23.3360180000 - H -39.8894400000 -60.5941050000 -23.7851220000 - H -37.2617370000 -51.6565480000 -21.8507200000 - H -36.6124680000 -50.5372910000 -22.6366010000 - H -32.7620020000 -62.0010140000 -19.4071420000 - H -33.4653810000 -62.2809610000 -18.0961180000 - H -51.0752440000 -48.8462810000 -16.9305840000 - H -51.9427630000 -48.9320200000 -18.1683060000 - H -46.5798410000 -55.6184390000 -20.4271350000 - H -46.6641590000 -55.2128850000 -21.8832640000 - H -41.7730960000 -52.0779280000 -27.1189520000 - H -42.3990660000 -52.7157870000 -25.8969890000 - H -35.7513590000 -3.5095460000 -24.8064150000 - H -35.2113390000 -2.1600370000 -25.2296180000 - H -3.3044370000 -56.9646170000 -19.7433370000 - H -4.3883550000 -56.8423210000 -18.6935470000 - H -43.8775850000 -52.9267120000 -23.1888290000 - H -43.1170850000 -54.1754890000 -23.5813750000 - H -42.8219600000 -58.7791200000 -57.7625020000 - H -43.1133060000 -58.1145020000 -59.0911460000 - H -36.2155710000 -35.2515990000 -23.2075310000 - H -36.7570850000 -35.2346890000 -24.6211690000 - H -32.2289140000 -55.7103130000 -19.9501350000 - H -32.7439960000 -56.8982920000 -20.7345400000 - H -39.7607940000 -52.9199620000 -23.6831370000 - H -40.2464240000 -53.8604020000 -24.7655550000 - H -34.6024530000 -43.6121470000 -27.6999080000 - H -34.3641080000 -43.0186710000 -26.3277300000 - H -4.3111680000 -49.8037130000 -21.8786880000 - H -4.8715960000 -50.4656680000 -23.1195070000 - H -35.3888450000 -49.8819090000 -31.3854640000 - H -36.4625570000 -48.9041070000 -31.8131800000 - H -31.3480840000 -55.9007170000 -24.8593550000 - H -31.2814820000 -54.4231460000 -24.5364890000 - H -32.1990590000 -58.0738810000 -3.4843020000 - H -32.6475000000 -58.0154230000 -4.9290780000 - H -45.2704510000 -59.5200760000 -21.3732010000 - H -44.4130050000 -58.2968600000 -21.6190160000 - H -49.3976050000 -60.5984810000 -12.8266830000 - H -50.1817440000 -59.3045970000 -12.8803850000 - H -34.2027480000 -49.2835840000 -24.2903880000 - H -34.6860970000 -48.0555960000 -23.5485550000 - H -45.9311610000 -51.4310560000 -19.3892800000 - H -47.0441560000 -50.4069860000 -19.4557450000 - H -49.9913070000 -57.7178430000 -5.6472500000 - H -49.7062720000 -56.8966850000 -4.4077540000 - H -40.0193000000 -26.8415000000 -26.8912120000 - H -41.1373760000 -27.6561590000 -26.2762880000 - H -43.7624810000 -49.3858500000 -30.2028830000 - H -43.1152720000 -50.6341710000 -30.7638740000 - H -40.1701030000 -44.0319870000 -57.1766580000 - H -39.9122440000 -45.4465580000 -56.7029550000 - H -49.2017360000 -33.7990870000 -19.2656860000 - H -49.6789600000 -32.9913970000 -18.0774980000 - H -34.4417450000 -56.4837150000 -12.7684110000 - H -34.4946330000 -57.2471570000 -14.0746480000 - H -47.9980330000 -48.6600500000 -26.1397540000 - H -47.1603600000 -48.5995500000 -27.3993330000 - H -35.4547910000 -57.8132170000 -18.0074440000 - H -35.9747210000 -56.4946200000 -17.4755890000 - H -42.1649420000 -2.2475370000 -33.1476580000 - H -42.3919390000 -0.7588950000 -32.9917340000 - H -38.4719950000 -48.8064570000 -21.1060330000 - H -38.3382310000 -49.0268560000 -19.6142460000 - H -60.8215570000 -51.3027530000 -16.4798280000 - H -60.2269610000 -50.4289300000 -17.5637020000 - H -42.9009940000 -42.3172830000 -31.8642030000 - H -41.6962930000 -41.6762120000 -31.2087490000 - H -41.3248510000 -55.6966850000 -25.3100070000 - H -41.0702070000 -56.3702940000 -23.9783520000 - H -38.6838580000 -54.4771500000 -18.9633870000 - H -38.4476010000 -52.9823010000 -18.9246020000 - H -40.1993250000 -59.0199290000 -19.1233610000 - H -40.6937290000 -57.5951370000 -19.2553700000 - H -37.6458830000 -1.8862750000 -22.9863460000 - H -36.8155000000 -1.4916380000 -24.1891020000 - H -31.2368660000 -45.9333500000 -23.6058190000 - H -31.7133100000 -45.5867370000 -25.0003640000 - H -42.0532660000 -34.8724230000 -31.2827070000 - H -42.9583710000 -35.8547250000 -31.9952810000 - H -36.6264320000 -47.5504310000 -16.0677860000 - H -37.4245090000 -48.6522660000 -15.4037610000 - H -37.8326420000 -53.4453390000 -14.6562170000 - H 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-45.8744870000 -57.5509230000 - H -33.2794400000 -55.4451800000 -17.6629750000 - H -32.3483270000 -54.3726000000 -18.1868980000 - H -35.9010790000 -59.7826820000 -23.8471390000 - H -36.9076750000 -58.6542830000 -23.9204500000 - H -44.3173350000 -0.5225990000 -26.5505990000 - H -43.8605030000 -0.5886960000 -27.9924140000 - H -27.0087650000 -55.1584130000 -19.6341040000 - H -28.4812820000 -54.9907970000 -19.9431250000 - H -40.9442880000 -49.1853350000 -24.5222500000 - H -40.5890460000 -48.3433460000 -25.7292100000 - H -42.2788070000 -60.2302500000 -18.8771890000 - H -41.7575650000 -60.7871610000 -20.1848790000 - H -48.1547000000 -57.7221930000 -2.4904330000 - H -46.7095140000 -57.2729760000 -2.5296290000 - H -41.0544900000 -60.9478550000 -25.4860960000 - H -40.8371940000 -62.3961830000 -25.8695350000 - H -47.6952570000 -46.4821470000 -30.5504630000 - H -46.8877040000 -45.2265420000 -30.8018800000 - H -45.6351040000 -45.6661480000 -4.7205070000 - H -45.3453220000 -46.7114190000 -3.6644150000 - H -42.1201270000 -50.6704720000 -22.6778880000 - H -43.1642160000 -51.2048910000 -21.7207200000 - H -39.0339550000 -35.0066770000 -19.8886180000 - H -40.0903390000 -33.9391680000 -20.0793370000 - H -43.9913400000 -55.9996660000 -22.3090370000 - H -44.4315520000 -56.1053480000 -20.8644120000 - H -39.3662960000 -50.8533130000 -15.9776640000 - H -39.3360240000 -50.3001550000 -14.5687660000 - H -38.0140650000 -51.4792550000 -11.8981720000 - H -39.4463420000 -51.4250520000 -11.4107920000 - H -60.9311890000 -48.1796660000 -19.8514070000 - H -59.4897870000 -48.1519930000 -19.3893570000 - H 0.1763180000 -44.0498190000 -20.6669530000 - H -0.8688460000 -44.7661220000 -19.8384390000 - H -40.0151260000 -38.7352500000 -10.5353870000 - H -40.1948520000 -40.1981960000 -10.1898700000 - H -41.1442900000 -44.8526920000 -22.4077230000 - H -41.9380770000 -45.8203310000 -21.5559760000 - H -51.5840980000 -49.5272140000 -21.8040780000 - H -52.8652400000 -48.7436390000 -21.6128150000 - H 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-6.8378860000 - H -36.1929560000 -58.4855060000 -8.0301750000 - H -35.7482400000 -59.9248070000 -7.8800580000 - H -46.1688150000 -31.2123540000 -6.4327480000 - H -46.3899880000 -32.6225200000 -6.9371380000 - H -33.7272310000 -42.4041870000 -1.4908260000 - H -33.5658000000 -43.3397020000 -0.3115690000 - H -47.3296320000 -47.9207040000 -2.7882420000 - H -46.7494530000 -49.3020370000 -2.5709680000 - H -59.8562870000 -45.3955490000 -58.8998180000 - H -59.5884330000 -44.7432220000 -60.2394520000 - H -31.1124410000 -60.4873740000 -5.8478310000 - H -32.1352580000 -61.2452390000 -5.0284530000 - H -41.9855430000 -52.6504830000 -10.3530600000 - H -40.6465790000 -53.0084480000 -10.9621000000 - H -40.6314060000 -0.5685600000 -6.5370050000 - H -41.7860540000 -0.8075280000 -5.5874910000 - H -42.9306540000 -54.0587380000 -6.9007320000 - H -42.8720560000 -53.5571270000 -8.3279140000 - H -45.6635240000 -61.5196530000 -11.4404910000 - H -45.2153100000 -60.6513590000 -12.5968070000 - H -36.3916750000 -46.1346060000 -14.4888580000 - H -37.2967260000 -45.6025760000 -13.3981130000 - H -34.2010440000 -53.7947960000 -62.5913380000 - H -34.9179970000 -53.5418390000 -61.2821830000 - H -47.9195820000 -37.5399760000 -9.4433090000 - H -46.4166450000 -37.7218060000 -9.4394230000 - H -46.0609190000 -32.0950910000 -4.2770370000 - H -45.6281810000 -31.5413800000 -2.9361280000 - H -36.1517660000 -49.3049330000 -12.4131880000 - H -34.7006690000 -49.0925810000 -12.7888460000 - H -39.9518930000 -53.5634000000 -0.4633270000 - H -41.0873480000 -52.5984590000 -0.7307690000 - H -34.9828960000 -56.3358940000 -6.6169060000 - H -36.4834530000 -56.5128360000 -6.5224960000 - H -34.4523110000 -61.5039680000 -32.0762800000 - H -35.9634080000 -61.4308230000 -32.1322510000 - H -38.0662940000 -55.6519760000 -9.3612640000 - H -37.5408680000 -55.6262940000 -10.7808290000 - H -53.2146470000 -5.6690270000 -11.2989260000 - H -53.1007060000 -5.4822730000 -12.7969360000 - H -45.0361070000 -52.7605330000 -6.0095500000 - 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-6.5202240000 - H -38.1063050000 -46.3482500000 -2.5941050000 - H -39.4267560000 -47.0877840000 -2.5567550000 - H -58.8821970000 -53.6699280000 -22.3287100000 - H -57.8205160000 -53.5469110000 -21.2565180000 - H -48.1825880000 -0.9907310000 -10.9022810000 - H -48.6602800000 0.4457620000 -10.8883420000 - H -37.7919890000 -60.6499340000 -28.4254080000 - H -39.1459020000 -60.6610900000 -29.1026750000 - H -41.9328290000 -60.4023080000 -12.8110630000 - H -41.2052100000 -61.7147130000 -12.6109150000 - H -49.5988120000 -55.0014400000 -11.4168240000 - H -49.7791660000 -53.6093770000 -11.9838590000 - H -42.9080450000 -53.4539430000 -15.2439070000 - H -44.1837610000 -53.5470030000 -16.0537130000 - H -36.5189140000 -58.9582750000 -5.8222950000 - H -35.2166750000 -59.7056830000 -5.6287730000 - H -34.9215870000 -55.7160580000 -15.2714900000 - H -35.9510320000 -54.8812240000 -16.0030570000 - H -39.3170510000 -49.1993190000 -62.3374280000 - H -40.7535270000 -49.1036720000 -61.8691510000 - H 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-9.2143400000 - H -38.3129180000 -32.3735810000 -10.3595740000 - H -41.3312860000 -60.2067870000 -16.1483590000 - H -40.9338870000 -60.5091640000 -14.7191850000 - H -33.3448600000 -49.3023850000 -7.4424550000 - H -32.9466950000 -48.0613040000 -6.6723400000 - H -43.5446420000 -58.3773210000 -1.0399780000 - H -43.7813330000 -59.6718010000 -1.7884390000 - H -31.8651420000 -45.6906380000 -3.3537570000 - H -30.8233000000 -45.2733940000 -4.3698110000 - H -0.4488920000 -49.4818120000 -3.0554830000 - H 0.3750340000 -48.2978380000 -3.5151000000 - H -47.7196020000 -52.1883860000 -62.0666930000 - H -48.8526430000 -51.8795300000 -63.0220570000 - H -42.4078370000 -56.5800560000 -20.5111760000 - H -42.3683460000 -56.2177440000 -19.0418000000 - H -27.2750880000 -33.8147760000 -18.0792470000 - H -27.4673600000 -34.9406250000 -19.0729220000 - H -31.3974920000 -58.4578620000 -29.9136690000 - H -32.4885680000 -58.9391860000 -30.8462860000 - H -45.2352670000 -59.0745220000 -58.8807970000 - H 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-41.7824350000 -6.0892950000 - H -35.5519080000 -2.4864590000 -4.6610770000 - H -35.2183310000 -3.4839920000 -5.7499060000 - H -47.4802090000 -61.6176650000 -13.2950410000 - H -47.7476300000 -61.0240230000 -14.6617780000 - H -41.9648410000 -3.7389980000 -3.3233490000 - H -41.3775790000 -2.6363790000 -2.4682170000 - H -43.6690280000 -50.3367470000 -2.2551390000 - H -42.5626620000 -51.3189170000 -1.9339080000 - H -44.0089730000 -50.8673240000 -13.3598900000 - H -44.6903370000 -52.0778260000 -13.9618230000 - H -40.6695830000 -51.0068030000 -3.8665360000 - H -40.4770950000 -49.9776870000 -4.9600460000 - H -47.6349470000 -59.3136190000 -24.3960690000 - H -48.0702010000 -60.5844040000 -25.0943200000 - H -46.1135100000 -53.5907430000 -7.9235980000 - H -46.0304160000 -54.6982900000 -6.8948450000 - H -46.4608300000 -51.6662910000 -3.1787260000 - H -47.9717960000 -51.7188860000 -3.2568910000 - H -51.1345960000 -49.8038720000 -4.1266870000 - H -49.6449970000 -49.5355450000 -4.1581490000 - H 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-60.0362570000 -9.3237180000 - H -46.2782340000 -57.2839700000 -4.8554660000 - H -46.5506280000 -58.6347110000 -5.4825190000 - H -40.5845760000 -56.5659780000 -6.8517750000 - H -40.6156130000 -55.7047400000 -8.0964440000 - H -45.3456780000 -50.7272070000 -28.5469460000 - H -44.4928720000 -51.4862590000 -27.5527340000 - H -50.1388040000 -47.9823810000 -24.5378700000 - H -50.0262150000 -49.4184480000 -25.0036270000 - H -0.9543770000 -32.7935520000 -17.2943970000 - H -1.1990010000 -33.6423650000 -18.5238570000 - H -48.0582210000 -30.5670030000 -24.4940480000 - H -47.6327590000 -29.8942680000 -23.2062960000 - H -38.7425480000 -29.9473580000 -22.4902300000 - H -38.5761880000 -29.6924690000 -21.0072420000 - H -34.4594840000 -27.0805410000 -30.6156020000 - H -33.5228600000 -28.2680450000 -30.5487810000 - H -33.9924850000 -37.6534320000 -19.1130050000 - H -34.6608460000 -38.3970270000 -17.9762300000 - H -36.3529250000 -50.3764130000 -16.5650800000 - H -36.0667000000 -50.1959350000 -15.0894790000 - H -33.0216960000 -30.9061590000 -26.4267170000 - H -33.2289530000 -31.1998510000 -24.9561100000 - H -41.7577470000 -59.9327750000 -10.7700810000 - H -41.7900480000 -58.4993050000 -11.2558940000 - H -38.5637450000 -43.0437560000 -59.2007290000 - H -39.8121720000 -43.5600630000 -59.8839230000 - H -36.8297550000 -32.5311200000 -16.3892430000 - H -36.8107240000 -31.4498300000 -15.3298340000 - H -30.0420840000 -39.6766990000 -26.4204250000 - H -29.4338960000 -41.0513390000 -26.6003370000 - H -2.0022850000 -34.8733830000 -24.7288000000 - H -1.2379850000 -33.7212670000 -25.3455400000 - H -43.6856060000 -30.1758110000 -15.4751710000 - H -42.6281520000 -30.4832100000 -16.5140130000 - H -47.6679910000 -38.1728230000 -26.3692890000 - H -46.3318670000 -37.6214360000 -26.8194450000 - H -40.0639670000 -47.9828160000 -27.8871100000 - H -41.0548510000 -47.0007250000 -27.2992820000 - H -46.7819670000 -40.0104710000 -28.2548320000 - H -45.3481630000 -40.2232000000 -28.6916920000 - H -34.7443170000 -46.4688020000 -19.1120130000 - H -35.3415900000 -47.6299850000 -19.8780520000 - H -53.2673820000 -43.8345640000 -26.7577010000 - H -52.3453640000 -42.9933410000 -27.6145100000 - H -39.7855800000 -32.5375520000 -12.1741630000 - H -38.7953410000 -33.6817900000 -12.2193640000 - H -36.4027940000 -40.1214250000 -22.7188480000 - H -37.6638190000 -39.7262730000 -21.9802230000 - H -43.7970880000 -32.5578940000 -22.1032700000 - H -42.8437950000 -33.5739850000 -22.6954570000 - H -39.8874930000 -43.4206840000 -30.7166480000 - H -39.6024920000 -41.9338550000 -30.7196900000 - H -45.3938480000 -43.5419610000 -20.9010600000 - H -46.2513460000 -44.7660420000 -21.1423490000 - H -33.5195720000 -34.3185560000 -24.0331400000 - H -33.1467430000 -33.0210180000 -23.3480950000 - H -49.3946250000 -51.1830370000 -23.7246650000 - H -50.7569990000 -51.4981860000 -24.3047630000 - H -29.9555830000 -61.0073170000 -10.1295900000 - H -30.1706490000 -62.1582370000 -11.0892910000 - H -31.3820800000 -41.0854810000 -25.0637770000 - H -31.7169970000 -39.6819640000 -24.6056670000 - H -37.3929830000 -31.3917600000 -23.8185730000 - H -36.7408440000 -32.7416830000 -23.6080560000 - H -38.1139560000 -51.3019460000 -3.6616900000 - H -37.7429170000 -50.6297230000 -2.3569520000 - H -44.6399030000 -36.6987920000 -30.1748970000 - H -45.5853910000 -37.5646200000 -29.3697320000 - H -35.1595240000 -33.1674240000 -25.9730680000 - H -33.6585130000 -32.9883320000 -25.8906850000 - H -36.6102050000 -2.2815220000 -30.8230960000 - H -35.3184320000 -2.9052890000 -30.3392220000 - H -0.2933380000 -37.4248190000 -17.1717310000 - H 0.2886700000 -38.8146270000 -17.0247750000 - H -34.8515280000 -0.5321400000 -19.5233410000 - H -35.6003860000 -0.9111500000 -18.2633970000 - H -38.3691420000 -35.0059970000 -23.1397640000 - H -39.3176080000 -34.7087100000 -21.9978670000 - H -38.5286210000 -61.2696970000 -26.0291610000 - H -37.2160480000 -60.5177900000 -26.0898350000 - H -41.4337240000 -41.5148640000 -26.1314600000 - H -40.1373670000 -40.9352060000 -25.6067190000 - H -30.3212790000 -37.6712450000 -13.8795570000 - H -31.3215220000 -38.7859190000 -14.1007170000 - H -43.4420180000 -44.4840890000 -23.1621500000 - H -44.8454250000 -44.0695520000 -22.7742000000 - H -38.1743190000 -26.7271870000 -30.8096440000 - H -37.4085660000 -28.0251100000 -30.9542670000 - H -41.6756860000 -36.1525060000 -21.8218210000 - H -41.1697200000 -36.1659220000 -20.3950360000 - H -40.6472590000 -47.4668490000 -21.6031770000 - H -39.6293750000 -47.1667470000 -22.6828740000 - H -36.3441190000 -43.2642880000 -20.8276240000 - H -37.1820830000 -42.0552380000 -21.1852720000 - H -54.8621660000 -41.8296100000 -19.1445070000 - H -54.4961990000 -40.6552200000 -20.0269880000 - H -40.3381910000 -55.5344590000 -13.0831920000 - H -41.0975240000 -56.6556080000 -12.4061890000 - H -54.2481280000 -52.6073260000 -8.4510180000 - H -54.7771500000 -51.2158310000 -8.7262850000 - H -36.8899830000 -45.7606290000 -32.4263210000 - H -38.0504160000 -44.7887260000 -32.3999430000 - H -52.4551600000 -48.3599640000 -10.0152980000 - H -51.9493740000 -48.7978330000 -11.3733650000 - H -39.5799940000 -40.2287910000 -0.2439510000 - H -39.4660020000 -39.5821400000 -1.6080420000 - H -2.4986440000 -58.8326470000 -25.0464070000 - H -3.1977440000 -59.6845990000 -24.0084600000 - H -58.6915740000 -29.1229060000 -13.4341850000 - H -57.4449530000 -29.9321890000 -13.7220930000 - H -40.2735490000 -43.3772980000 -27.7500380000 - H -39.6147720000 -44.6828040000 -28.1419080000 - H -34.6207170000 -33.0950110000 -18.1967480000 - H -34.8375990000 -32.1577150000 -17.0278450000 - H -29.5940130000 -42.2852990000 -2.4107440000 - H -28.2531410000 -42.9094500000 -2.7338430000 - H -32.7012840000 -40.7198100000 -29.3736190000 - H -31.4864730000 -41.3145060000 -30.0536660000 - H -42.0506500000 -44.9485590000 -27.8606750000 - H -42.6061500000 -45.7033260000 -26.6717080000 - H -36.7511300000 -37.7497240000 -25.7706640000 - H -35.9118220000 -37.6857970000 -24.5123440000 - H -49.0179620000 -41.1957750000 -28.9364090000 - H -48.7886220000 -42.0648440000 -27.7182060000 - H -39.5328170000 -29.5590270000 -24.3879260000 - H -38.1549370000 -28.9627390000 -24.5823020000 - H -0.2614760000 -41.6668280000 -20.0270180000 - H 0.0478700000 -41.7450690000 -18.5471270000 - H -35.0072510000 -31.0630820000 -23.8271120000 - H -34.0848430000 -31.1420050000 -22.6292680000 - H -45.4495370000 -61.5739170000 -27.7879380000 - H -46.1817740000 -61.1220140000 -29.0335340000 - H -44.5849570000 -36.4836530000 -18.6639980000 - H -44.2994010000 -37.5667280000 -19.6824780000 - H -31.0569860000 -37.9692910000 -11.7278210000 - H -31.1436270000 -37.9992130000 -10.2166980000 - H -36.6411050000 -42.1795220000 -26.0863330000 - H -36.5651340000 -43.2014350000 -24.9719640000 - H -33.8194340000 -30.5998530000 -20.2503950000 - H -33.1671080000 -29.3650650000 -19.6658740000 - H -41.9483900000 -37.3981790000 -3.3081680000 - H -41.9970410000 -36.1796100000 -2.4111620000 - H 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-27.2160370000 -16.7923170000 - H -59.0515150000 -26.3136890000 -15.9069650000 - H -43.1375430000 -35.3591560000 -24.1384920000 - H -43.8491660000 -35.5483350000 -22.8157300000 - H -48.4096200000 -43.2109740000 -25.9879710000 - H -49.4201940000 -44.2453860000 -26.4358860000 - H -37.8756940000 -45.3917080000 -23.3720430000 - H -38.9136980000 -45.6715390000 -24.4379410000 - H -54.7563550000 -38.6350620000 -14.5390570000 - H -53.8780080000 -37.4242520000 -14.7721720000 - H -49.5173270000 -39.3875810000 -24.5971830000 - H -49.7629630000 -39.4082080000 -23.1034850000 - H -37.1948350000 -50.1101320000 -26.6823460000 - H -37.3532850000 -49.0262960000 -25.6373150000 - H -38.2231310000 -31.9750220000 -26.6144010000 - H -39.0777040000 -31.0946450000 -25.7275320000 - H -47.8979660000 -43.0171630000 -0.7682970000 - H -48.4745020000 -41.8335830000 -0.0208740000 - H -47.5051780000 -35.9122400000 -24.2163400000 - H -46.9367270000 -37.2839610000 -24.5115380000 - H -39.2075060000 -34.8347200000 -61.5950790000 - H -38.2448740000 -36.0020020000 -61.5432510000 - H -45.9107790000 -43.4607970000 -26.4461970000 - H -46.3628860000 -43.0819810000 -25.0519250000 - H -39.8457250000 -43.8318700000 -25.2006370000 - H -40.6427890000 -44.9672590000 -25.8068330000 - H -47.8239040000 -42.9853920000 -3.3430000000 - H -46.6362030000 -43.9240230000 -3.3276840000 - H -30.5963510000 -38.5842160000 -28.6506330000 - H -30.5137110000 -37.0737900000 -28.7112720000 - H -47.3237080000 -37.4605970000 -18.6338380000 - H -47.4419070000 -36.5179970000 -17.4550970000 - H -41.7803020000 -42.8380000000 -19.2698030000 - H -42.1928280000 -43.8703720000 -20.2973850000 - H -48.0033790000 -41.6223670000 -5.2585610000 - H -46.6437950000 -41.5700330000 -4.5947180000 - H -49.1431610000 -39.6028620000 -27.0231750000 - H -49.9405710000 -38.4114020000 -26.5369100000 - H -33.0596060000 -3.6083280000 -8.5410990000 - H -33.5931030000 -4.5261770000 -7.4618260000 - H -46.1421990000 -40.1799580000 -36.6097010000 - H 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-38.6527880000 -24.0624980000 - H -47.3924760000 -49.1006730000 -31.8749740000 - H -48.5652630000 -49.2501790000 -30.9293980000 - H -47.3712220000 -41.6837940000 -22.9633410000 - H -47.9260130000 -41.0677760000 -24.2300790000 - H -40.3695380000 -43.3428640000 -16.8492830000 - H -40.6068630000 -41.8609360000 -17.0479310000 - H -46.5836380000 -31.7793170000 -29.8841390000 - H -45.9982360000 -31.6500910000 -31.2742820000 - H -46.2322360000 -43.9774390000 -6.6304520000 - H -47.4315000000 -44.4096690000 -5.8138500000 - H -57.8543010000 -36.5614090000 -18.9347940000 - H -58.2495160000 -35.1004240000 -18.9698000000 - H -27.9665470000 -42.9418970000 -27.8983660000 - H -28.9450370000 -44.0674770000 -27.6385140000 - H -38.0210300000 -42.8746260000 -11.3144110000 - H -38.2599410000 -43.3216510000 -12.7409400000 - H -37.0079090000 -46.2652070000 -25.6330320000 - H -35.5526060000 -46.0088550000 -25.9620790000 - H -36.8658860000 -44.8232300000 -4.3887080000 - H -38.1788630000 -44.3504340000 -4.9756070000 - H -30.6927950000 -25.8233130000 -22.0086610000 - H -29.3017260000 -25.3720710000 -21.6172490000 - H -40.2780950000 -35.3193990000 -17.8960030000 - H -40.9149120000 -36.6707700000 -17.6507400000 - H -29.6650840000 -45.9860030000 -12.6816140000 - H -29.9343550000 -47.2723730000 -13.4330410000 - H -43.9533570000 -39.6429190000 -3.9579090000 - H -45.1712630000 -39.9262020000 -3.1044750000 - H -30.9065230000 -36.8197820000 -25.8076950000 - H -32.3858430000 -37.1237150000 -25.7021940000 - H -34.4067300000 -53.2076570000 -13.5568740000 - H -35.6720590000 -52.4357280000 -13.2487130000 - H -43.7598580000 -42.9408350000 -24.8924610000 - H -43.9408850000 -41.4942190000 -25.3004160000 - H -43.7705860000 -34.2818340000 -29.9738150000 - H -44.4339900000 -32.9793930000 -29.5795600000 - H -36.0031770000 -36.1267010000 -16.9200640000 - H -37.0914650000 -37.1453700000 -16.6557930000 - H -39.6191900000 -42.9784210000 -3.8088980000 - H -40.3071870000 -43.2310150000 -5.1335680000 - H 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-26.5570000000 -15.3012750000 - H -31.7557090000 -27.6210580000 -14.9434160000 - H -40.5606410000 -35.5375410000 -15.5473260000 - H -41.4426940000 -34.6044120000 -14.7453620000 - H -40.8236070000 -45.4147380000 -2.3347400000 - H -41.9901520000 -46.3703740000 -2.4682640000 - H -44.3614920000 -34.3859370000 -6.3131220000 - H -45.5276030000 -35.3010850000 -6.6206720000 - H -39.9159730000 -45.5797470000 -13.2694000000 - H -39.1029360000 -46.8482570000 -13.1219290000 - H -44.1859750000 -42.2565530000 -4.9540700000 - H -44.5474010000 -43.0939430000 -6.1623930000 - H -33.6951000000 -43.9693740000 -60.6012560000 - H -32.8590300000 -42.7073130000 -60.5922360000 - H -29.5538200000 -32.9346480000 -11.6216510000 - H -30.6906490000 -33.2077130000 -10.6599080000 - H -33.7554600000 -41.1563010000 -8.7791020000 - H -33.1867720000 -39.8433150000 -8.2845760000 - H -31.0079830000 -32.4777490000 -18.1285810000 - H -32.2779760000 -32.6566280000 -17.3242070000 - H -39.6946230000 -56.8873910000 -10.8050280000 - H -41.0585230000 -56.7221850000 -10.1691200000 - H -60.6162060000 -35.1719570000 -3.8431370000 - H -60.9178570000 -34.9920870000 -5.3157360000 - H -55.4203320000 -40.7018870000 -7.3630140000 - H -55.0012390000 -42.1447480000 -7.5485120000 - H -33.9628500000 -38.0740860000 -3.7889380000 - H -32.7984020000 -37.8787790000 -2.8414080000 - H -41.9606220000 -45.1011850000 -9.5727070000 - H -42.4550830000 -44.3890870000 -10.8138040000 - H -1.7707770000 -35.9552460000 -7.5837110000 - H -1.4963730000 -34.4666270000 -7.5589720000 - H -26.2929640000 -44.7750950000 -2.0742800000 - H -26.8614760000 -44.1711530000 -0.8078110000 - H -47.0343850000 -36.2299670000 -11.7306020000 - H -45.8832750000 -35.6617820000 -10.9281010000 - H -39.4011210000 -40.7093710000 -18.4755790000 - H -38.7814980000 -40.9929540000 -17.1237120000 - H -37.7199990000 -36.8576440000 -20.2846470000 - H -37.2858680000 -36.2231390000 -18.9804890000 - H -41.3909490000 -40.1663860000 -20.1584830000 - H -41.6501920000 -38.6926840000 -20.3884590000 - H -36.0537740000 -59.1936500000 -11.4278710000 - H -35.5145680000 -59.0693740000 -10.0187200000 - H -37.8617350000 -38.9147190000 -3.3872230000 - H -39.1705030000 -38.1561840000 -3.3268400000 - H -41.6121900000 -32.2196110000 -6.9014470000 - H -41.9548620000 -32.6247120000 -5.4835740000 - H -35.2957090000 -43.7352810000 -13.5577400000 - H -35.9271290000 -42.8080550000 -12.5411500000 - H -58.9170850000 -38.1150970000 -12.6916940000 - H -58.6887950000 -38.1200900000 -14.1882740000 - H -38.7481480000 -48.9617970000 -5.7633580000 - H -38.6801350000 -48.9087970000 -4.2519150000 - H -40.0245510000 -41.6825510000 -7.8187390000 - H -39.6255390000 -42.2635540000 -9.1585600000 - H -35.5243360000 -42.3255720000 -3.6988010000 - H -35.5227240000 -41.2410520000 -2.6425290000 - H -42.8370350000 0.4041250000 -13.9278400000 - H -43.0735460000 -0.1813500000 -15.3037680000 - H -48.1083390000 -45.5052660000 -16.9965580000 - H -46.6974340000 -45.5078660000 -16.4477070000 - H 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-11.7203720000 - H -51.3058390000 -41.6423280000 -12.7212600000 - H -35.7712660000 -40.2723080000 -7.4504940000 - H -34.9909120000 -40.8050370000 -6.2676400000 - H -39.0867910000 -43.0276830000 -23.0249030000 - H -37.7422350000 -42.4277040000 -23.3771660000 - H -43.1195070000 -42.4302080000 -16.4317890000 - H -44.0602540000 -42.3326280000 -15.2496850000 - H -34.8189280000 -51.2864630000 -33.4811860000 - H -36.0850430000 -50.4626020000 -33.3806790000 - H -47.2195730000 -32.0655880000 -22.4317170000 - H -46.9216730000 -32.4317340000 -20.9932840000 - H -45.0385710000 -39.7118240000 -13.8152140000 - H -45.9540280000 -38.8452050000 -12.9768790000 - H -48.3036450000 -32.7053520000 -16.1741800000 - H -49.7159860000 -32.3926660000 -15.7276220000 - H -29.4765350000 -48.4058250000 -1.3614820000 - H -30.7008920000 -48.8164370000 -2.1515730000 - H -26.7984590000 -40.1146480000 -25.1171870000 - H -27.9619150000 -39.7008350000 -25.9929860000 - H -39.4396400000 -32.1763680000 -3.8130050000 - H 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-14.4557510000 - H -36.5304530000 -48.2452810000 -6.9838890000 - H -36.4468360000 -48.4182910000 -5.4822330000 - H -41.4151870000 -34.6875140000 -26.1862550000 - H -42.5462670000 -35.6011140000 -26.6080250000 - H -35.1306450000 -38.1871020000 -15.8245460000 - H -34.2456420000 -39.3101270000 -15.3270740000 - H -41.2635410000 -45.5474780000 -15.2308890000 - H -41.8748720000 -44.8116190000 -14.0575680000 - H -63.3131350000 -5.9597510000 -12.0758400000 - H -61.9930430000 -5.4635140000 -11.5253840000 - H -26.7917960000 -33.2078310000 -33.6706810000 - H -25.8915890000 -33.5314740000 -34.8440430000 - H -40.0858420000 -44.0492660000 -62.1124580000 - H -41.4557170000 -44.5633270000 -61.7237690000 - H -40.5637740000 -35.5580970000 -11.2402560000 - H -40.4927120000 -34.2559040000 -10.4714000000 - H -38.4165600000 -44.3643320000 -9.1750690000 - H -39.7416350000 -44.2179200000 -9.8924490000 - H -60.0837170000 -41.2885240000 -35.4501150000 - H -60.6130270000 -40.7544770000 -36.7640870000 - H -42.1583990000 -41.9068660000 -3.1838230000 - H -43.4768350000 -42.5283930000 -2.7747670000 - H -38.2737760000 -46.2622020000 -19.0573140000 - H -39.0497660000 -45.9197320000 -20.3112870000 - H -31.2560390000 -31.1927510000 -11.8652140000 - H -31.3311470000 -30.6906420000 -13.2914470000 - H -45.2293750000 -60.3424000000 -16.3919360000 - H -45.8608920000 -59.1658670000 -15.6785980000 - H -36.0731110000 -44.1726500000 -55.7017350000 - H -37.2373640000 -43.4146740000 -56.3033010000 - H -47.0074200000 -34.9200260000 -19.2581310000 - H -46.7751780000 -33.7673270000 -18.3045890000 - H -30.9389260000 -48.9683860000 -57.4637230000 - H -31.1333440000 -49.1059480000 -55.9686730000 - H -34.3205320000 -41.3851580000 -13.8034790000 - H -34.5034810000 -40.1448180000 -12.9549610000 - H -43.3885830000 -36.7330460000 -10.7160880000 - H -43.2892170000 -35.2370440000 -10.9258450000 - H -42.2804690000 -34.3497750000 -17.6470660000 - H -42.9693350000 -34.5234310000 -18.9839290000 - H -36.8616060000 -29.4582630000 -8.5278040000 - H -38.1912510000 -29.5181610000 -7.8064500000 - H -53.5303430000 -35.4629560000 -5.7182720000 - H -54.4090910000 -34.3508280000 -5.1864190000 - H -51.3791660000 -36.8222700000 -25.0780800000 - H -52.0423440000 -35.5686300000 -24.5484810000 - H -47.4843330000 -48.5976990000 -62.4539890000 - H -48.3334470000 -49.6107020000 -61.7159330000 - H -38.4969920000 -35.9352430000 -6.7078130000 - H -37.4621540000 -37.0240920000 -6.8959980000 - H -45.6187660000 -32.5424840000 -25.4558910000 - H -46.0568510000 -31.2215410000 -24.8599980000 - H -40.4639190000 -34.5104560000 -6.1809290000 - H -39.4065240000 -34.3410040000 -5.1108370000 - H -46.3255350000 -33.6486130000 -2.8477180000 - H -46.0220350000 -35.0858980000 -2.4816670000 - H -43.6478450000 -38.9324950000 -10.1141880000 - H -42.1980810000 -38.5283200000 -10.2776550000 - H -43.6501740000 -37.7784560000 -13.6568180000 - H -44.0525380000 -36.4709860000 -13.0083410000 - H -41.1303170000 -61.0250090000 -58.0732030000 - H -42.4539620000 -60.8273950000 -58.7808810000 - H -47.1741230000 -43.4099520000 -15.2475000000 - H -47.2381320000 -44.3570500000 -14.0681770000 - H -38.5980690000 -36.8258580000 -12.8437660000 - H -37.3610310000 -37.2262710000 -12.0683300000 - H -37.6633470000 -37.4348890000 -1.5334440000 - H -36.8420530000 -36.2049150000 -1.2101260000 - H -47.9460430000 -41.5403300000 -7.5663430000 - H -49.3361470000 -41.0035030000 -7.2992810000 - H -47.2923320000 -35.2939190000 -4.7002040000 - H -47.2729160000 -36.1093920000 -5.9755550000 - H -41.6895970000 -48.8490480000 -2.5679830000 - H -40.9367660000 -48.3046630000 -1.3726650000 - H -36.0925290000 -34.3906250000 -2.8103400000 - H -35.6808900000 -35.7509060000 -3.3319570000 - H -34.7672930000 -43.1258100000 -5.9384320000 - H -36.2487730000 -43.3081760000 -6.1911270000 - H -40.3925070000 -36.1404290000 -13.3854630000 - H -40.5008810000 -37.5987300000 -12.9936620000 - H -38.8460570000 -37.0580020000 -8.6846270000 - H -40.1271070000 -36.6509080000 -9.3811040000 - H -40.2702010000 -43.3326230000 -1.8768980000 - H -40.3164450000 -41.8197240000 -1.8470190000 - H -39.8941410000 -40.0965660000 -13.2830050000 - H -41.1681830000 -40.1099650000 -12.4653680000 - H -52.2631520000 -48.8383590000 -30.2983250000 - H -53.1144730000 -47.8349220000 -29.5498170000 - H -37.3251050000 -34.9433830000 -13.4520020000 - H -38.5549280000 -34.2828140000 -14.0377290000 - H -38.9504650000 -40.0481580000 -23.6304580000 - H -39.8855970000 -38.9965040000 -24.1885330000 - H -3.4955200000 -35.4699570000 -5.0624370000 - H -2.2754940000 -34.8501900000 -5.7099870000 - H -40.1785310000 -38.2909970000 -7.5494640000 - H -41.6014490000 -38.5860770000 -7.1250500000 - H -40.6124710000 -37.8273450000 -5.2318470000 - H -40.2074410000 -36.4071940000 -4.8986540000 - H -45.7698870000 -41.8605770000 -16.1916280000 - H -46.6849010000 -41.7845250000 -17.3953150000 - H -47.3083870000 -47.7987380000 -12.0657250000 - H -45.9347140000 -47.1651220000 -12.0070110000 - H 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-21.3786950000 -56.9425400000 - H -54.3476170000 -20.1077360000 -57.7650690000 - H -49.1805430000 -16.0739520000 -49.8082640000 - H -50.2330320000 -15.6449470000 -50.8083220000 - H -50.4058050000 -15.0976510000 -53.6648670000 - H -51.6543940000 -14.6141020000 -52.9583960000 - H -58.2445090000 -28.9552340000 -52.5260990000 - H -58.7738170000 -30.3026550000 -52.9690250000 - H -48.4253720000 -18.2008560000 -49.1982100000 - H -47.4812680000 -17.2048560000 -48.5590330000 - H -56.7534900000 -21.7580290000 -56.4047220000 - H -58.2470130000 -21.8990640000 -56.6081750000 - H -55.1003910000 -25.3569620000 -31.1838680000 - H -56.5690260000 -25.3406770000 -30.8167960000 - H -61.1188540000 -26.1560660000 -40.0789850000 - H -60.8594910000 -25.2094040000 -38.9263980000 - H -60.1366900000 -13.7864580000 -61.5680150000 - H -61.0356720000 -14.5168630000 -60.5932150000 - H -62.7285050000 -28.0291670000 -61.8043970000 - H -62.4846330000 -28.9098130000 -63.0114110000 - H -55.1354910000 -16.3574950000 -54.7099270000 - H -54.5346230000 -17.1216210000 -55.8705150000 - H -55.1798850000 -26.3072750000 -49.5379190000 - H -54.8080030000 -25.8885880000 -48.1313980000 - H -59.1806770000 -19.6668030000 -55.4465640000 - H -58.7391240000 -19.1839000000 -54.0813790000 - H -55.5476120000 -18.4294290000 -52.0084990000 - H -56.9183630000 -18.6360670000 -52.6169700000 - H -47.2252660000 -24.5924780000 -51.5428290000 - H -48.5230790000 -24.7190160000 -50.7736960000 - H -56.1357800000 -9.5600630000 -55.2389770000 - H -55.1922940000 -8.4218500000 -54.9130890000 - H -54.1139640000 -23.3475650000 -55.9802770000 - H -54.9250900000 -23.3761130000 -54.7023280000 - H -53.4121320000 -20.9229160000 -44.3987130000 - H -53.9937490000 -22.2067960000 -43.8462020000 - H -46.2975300000 -11.9156640000 -52.5350510000 - H -47.5352740000 -12.6648600000 -52.9806850000 - H -62.1638590000 -25.2335040000 -59.1465970000 - H -62.5057360000 -25.9159060000 -57.8391790000 - H -45.2620550000 -13.1628010000 -49.4773430000 - H 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-56.4236080000 - H -44.4830850000 -23.3688680000 -56.5351260000 - H -41.5211420000 -13.4343950000 -49.8499040000 - H -41.8312850000 -11.9932680000 -50.1946610000 - H -54.7108160000 -13.5132820000 -45.7065280000 - H -55.7663680000 -13.2488330000 -46.7590350000 - H -41.6377210000 -24.6177190000 -56.6640840000 - H -40.4231210000 -24.3715000000 -57.5335760000 - H -55.6166770000 -1.5207590000 -60.9057900000 - H -55.6822270000 -0.8435830000 -62.2582080000 - H -51.1609890000 -22.3336210000 -40.2964190000 - H -49.8487870000 -22.5642750000 -39.5775170000 - H -54.4913330000 -16.9684210000 -51.4436640000 - H -53.1071740000 -16.7469610000 -52.0154630000 - H -59.2122530000 -60.9452450000 -2.8183420000 - H -59.5072200000 -59.6078170000 -2.1732250000 - H -56.4281540000 -13.4354090000 -61.4953960000 - H -55.7401780000 -12.3152320000 -62.2462550000 - H -59.4046540000 -16.3071310000 -60.5416290000 - H -59.6503800000 -17.3088400000 -59.4334350000 - H -59.7591310000 -17.0162660000 -49.2325570000 - H 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-40.6948790000 - H -46.4957760000 -25.4591380000 -41.9869210000 - H -46.4338850000 -26.9628670000 -42.1508240000 - H -47.5446470000 -15.7518610000 -46.9802390000 - H -46.0511140000 -15.9916770000 -46.9190740000 - H -51.6097740000 -58.2418840000 -36.4457570000 - H -52.1549160000 -59.6443180000 -36.2787400000 - H -31.1442480000 -15.6086880000 -58.7802440000 - H -30.3847150000 -14.7243890000 -57.8143140000 - H -55.8078760000 -5.5329680000 -41.4539380000 - H -56.1709550000 -4.0837500000 -41.6985550000 - H -47.2067280000 -17.2411930000 -44.9405410000 - H -48.1725430000 -16.9137340000 -43.8216710000 - H -57.0698220000 -4.6308510000 -38.5651710000 - H -57.6329510000 -4.5299330000 -39.9668110000 - H -46.8953590000 -19.4392230000 -44.0287000000 - H -46.3070040000 -20.8340980000 -44.0364090000 - H -63.1735980000 -23.9360780000 -53.3952740000 - H -61.6964070000 -23.6701780000 -53.1975340000 - H -56.9318680000 -10.2581710000 -43.8981260000 - H -57.9128750000 -11.2419970000 -43.2967900000 - H 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-30.0099700000 -33.6919790000 - H -49.0615170000 -29.0871480000 -32.4989170000 - H -56.7048600000 -21.6302980000 -49.5554150000 - H -56.3321580000 -20.9693380000 -48.2454080000 - H -54.2499530000 -22.8701360000 -33.6826790000 - H -54.1766030000 -22.7886620000 -35.1926050000 - H -48.7307640000 -4.2067100000 -0.5562480000 - H -49.2512510000 -5.6121960000 -0.7697820000 - H -60.3822310000 -22.8091100000 -35.9410240000 - H -59.2993920000 -22.1191480000 -36.7430880000 - H -56.5630070000 -62.5590120000 -2.5650360000 - H -56.9878970000 -61.4838090000 -1.5876400000 - H -55.0159560000 -13.3913410000 -42.4324830000 - H -54.8963410000 -12.9598120000 -40.9863260000 - H -2.1100300000 -23.7359040000 -37.3367660000 - H -2.7531670000 -23.8372870000 -35.9700210000 - H -5.2590710000 -22.4817630000 -53.5327510000 - H -4.6427610000 -21.2404510000 -52.9234890000 - H -58.0644210000 -25.2230890000 -33.9647470000 - H -56.5597850000 -25.3778240000 -34.0281760000 - H -54.0515450000 -24.8290650000 -39.6640620000 - H -52.7299720000 -24.6386790000 -40.3775700000 - H -0.6040550000 -12.2166550000 -42.3718520000 - H -1.2117070000 -13.3020550000 -43.2347330000 - H -3.3371790000 -19.9062580000 -34.5514110000 - H -2.1181990000 -20.6214260000 -35.0941060000 - H -58.9741560000 -31.0427780000 -33.9973500000 - H -57.5941270000 -31.3883410000 -34.5150380000 - H -60.6735140000 -12.2366780000 -32.5230190000 - H -61.9341300000 -12.3405110000 -33.3548620000 - H -49.8403050000 -5.8436390000 -28.2976660000 - H -49.5358190000 -4.3821240000 -28.5489710000 - H -58.6678300000 -20.3080230000 -49.1199990000 - H -59.8755100000 -19.7402730000 -49.8348870000 - H -57.4115770000 -17.9459100000 -39.2804590000 - H -56.5906500000 -19.2084980000 -39.4348790000 - H -50.7533580000 -17.7559480000 -59.1576250000 - H -49.6897740000 -18.4710490000 -58.3518240000 - H -30.1289970000 -21.0805100000 -43.0556620000 - H -30.7293690000 -21.4146920000 -44.4046510000 - H -54.0122750000 -14.2824950000 -49.3293370000 - H -54.4134300000 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-50.6185950000 - H -0.7337250000 -7.2739750000 -54.1401700000 - H -1.2975840000 -7.3252120000 -52.7361280000 - H -50.0446390000 -11.1635920000 -55.7077490000 - H -51.0296640000 -10.3489750000 -54.8965640000 - H -45.0248220000 -12.8109650000 -0.0627220000 - H -45.5416650000 -14.2326860000 -0.1216840000 - H -51.0036220000 -4.2338350000 -31.9207040000 - H -50.1070510000 -5.1022010000 -31.0639680000 - H -46.4837490000 -15.0492280000 -29.8621830000 - H -45.8741000000 -13.7668280000 -30.3872270000 - H -48.4276640000 -30.7339340000 -54.8704860000 - H -49.9227590000 -30.9122040000 -55.0279820000 - H -60.4408160000 -14.3419720000 -58.7464880000 - H -60.1070550000 -15.4429350000 -57.7624250000 - H -43.5621540000 -5.4170010000 -3.0046710000 - H -44.5294340000 -4.5305810000 -3.7600010000 - H -52.9149920000 -19.0285180000 -5.6539190000 - H -53.6808980000 -19.5357240000 -4.4505800000 - H -51.6994890000 -14.4140860000 -61.2654250000 - H -52.7480560000 -15.3116220000 -60.6434680000 - H -53.5723420000 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- H -52.9309470000 -10.7534440000 -46.3770460000 - H -56.4726640000 -7.5019440000 -23.9580580000 - H -57.4677880000 -7.2158970000 -25.0625040000 - H -50.4870670000 -4.2414180000 -59.0742260000 - H -49.4610350000 -3.2939210000 -59.6585220000 - H -51.4373890000 -10.3714280000 -51.6400250000 - H -51.1390220000 -9.0336140000 -50.9972770000 - H -61.0708140000 -6.2212630000 -50.4815970000 - H -61.1183500000 -7.5843360000 -49.8245820000 - H -58.4208070000 -10.1074300000 -54.8555730000 - H -58.0986210000 -11.3790560000 -55.6112570000 - H -58.1755970000 -4.1375270000 -55.2940650000 - H -56.9090490000 -4.4265190000 -56.0713900000 - H -51.1953980000 -3.0942980000 -43.8510310000 - H -52.5588410000 -2.4854400000 -43.6016140000 - H -45.3478040000 -13.4006150000 -58.7722990000 - H -43.8466410000 -13.5550950000 -58.8928850000 - H -61.1443660000 -59.4775140000 -58.3337930000 - H -60.2680320000 -60.6301040000 -58.7759140000 - H -0.9109620000 -10.8406180000 -56.8767980000 - H -1.5875280000 -12.0021370000 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-62.4959430000 -55.2137540000 - H -56.0092440000 -62.2510950000 -56.6967650000 - H -52.9674290000 -9.2222100000 -1.3826500000 - H -53.4451060000 -9.3547240000 0.0477900000 - H -58.0798670000 -4.9028310000 -49.3554000000 - H -59.4731480000 -4.3122990000 -49.3114060000 - H -45.7733930000 -17.9610000000 -1.3765990000 - H -46.4226520000 -18.9017130000 -2.3692810000 - H -34.0822590000 -62.7381150000 -60.5308910000 - H -34.3367690000 -61.6692680000 -59.4894090000 - H -39.1833060000 -13.2078790000 -57.6715990000 - H -38.4616210000 -14.4363330000 -57.1597720000 - H -57.1658930000 -2.8655050000 -48.1380790000 - H -55.7580830000 -2.4298360000 -47.7914400000 - H -48.2069190000 -11.0529190000 -40.6496460000 - H -48.4486600000 -11.1210570000 -39.1567250000 - H -59.6736160000 -6.0876920000 -54.9972030000 - H -60.8941050000 -6.7271480000 -54.3699870000 - H -1.5800480000 -0.6879640000 -50.2283010000 - H -1.5297910000 -0.1821200000 -51.6543060000 - H -47.0950760000 -4.2208010000 -50.1869810000 - H 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-44.3190070000 - H -47.9797010000 -1.3207870000 -47.9681450000 - H -46.7073110000 -2.0361570000 -47.5666910000 - H -55.5805560000 -7.0058700000 -33.4130310000 - H -54.2446210000 -7.4125690000 -32.8284210000 - H -47.2565380000 -14.2664820000 -40.6323350000 - H -46.2934520000 -13.8194180000 -39.5532170000 - H -39.3200870000 -7.7062870000 -42.4593580000 - H -40.5727460000 -6.8699900000 -42.6121560000 - H -55.6901310000 -18.4224770000 -32.6782970000 - H -56.3814290000 -17.0760840000 -32.7133120000 - H -46.0341870000 -3.3588590000 -35.9354570000 - H -45.4123610000 -2.8393490000 -37.2142600000 - H -46.7226450000 -12.6382360000 -37.7114340000 - H -45.3035180000 -12.2311350000 -38.0464570000 - H -50.9551570000 -8.6875830000 -35.3584980000 - H -50.3807510000 -7.6318850000 -36.2790710000 - H -57.8416420000 -15.9873690000 -46.2671110000 - H -58.5034560000 -14.6357600000 -46.1026350000 - H -51.6623220000 -16.2932050000 -44.8812160000 - H -52.1080400000 -14.8939840000 -45.2491970000 - H 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-44.8914250000 - H -49.0357780000 -1.0422670000 -44.6582070000 - H -48.5538460000 -0.0386320000 -45.6840490000 - H -52.9787480000 -20.9550780000 -41.4679350000 - H -53.4496930000 -22.2976630000 -40.9506630000 - H -48.8113600000 -12.2963040000 -32.0290810000 - H -48.5198050000 -12.1167960000 -30.5544060000 - H -51.9570340000 -8.0121440000 -32.5381150000 - H -50.4490640000 -8.1425440000 -32.5078520000 - H -49.4862090000 -6.0152960000 -47.7924260000 - H -48.6692620000 -7.0457540000 -48.5425250000 - H -55.0966810000 -11.1421630000 -38.6910030000 - H -54.9729810000 -11.1945740000 -37.1830750000 - H -49.4007710000 -0.8319260000 -34.4528060000 - H -50.6984540000 -0.9147660000 -35.2280820000 - H -26.9126970000 -8.7118270000 -33.3729280000 - H -26.8999230000 -8.6174730000 -31.8620250000 - H -60.6415240000 -10.4888560000 -35.7804110000 - H -60.1421590000 -11.5723910000 -34.8484870000 - H -48.5121280000 -3.7504800000 -52.5170910000 - H -48.0899380000 -3.1201990000 -53.8272050000 - H 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-2.4422390000 - H -42.4506580000 -18.4828340000 -45.3389520000 - H -42.9780200000 -17.2490110000 -44.6379070000 - H -42.2071580000 -33.3535570000 -38.0044450000 - H -40.8836580000 -32.6217020000 -38.0724920000 - H -46.0076160000 -27.8630370000 -36.2082670000 - H -46.9425040000 -26.9174230000 -35.4846000000 - H -34.9732480000 -23.4360710000 -39.4600790000 - H -35.2837890000 -24.7942750000 -38.8678430000 - H -38.7759670000 -30.2111160000 -40.6186840000 - H -39.9740720000 -31.1265580000 -40.4830260000 - H -32.2588160000 -28.3388650000 -40.4127920000 - H -31.8504850000 -28.5327460000 -41.8576350000 - H -51.9493350000 -22.5830870000 -42.8111050000 - H -51.1561180000 -23.8179500000 -42.4398690000 - H -42.0032480000 -38.2658260000 -27.2152100000 - H -40.9195170000 -37.2261910000 -27.4064740000 - H -28.6478380000 -31.0043400000 -35.6885250000 - H -29.6202070000 -29.9229930000 -35.2677120000 - H -35.0695230000 -25.8086030000 -45.8666830000 - H -36.0849880000 -26.3089970000 -46.8718360000 - H 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-34.6578240000 -30.4294370000 - H -37.7202980000 -34.5863640000 -29.5047830000 - H -31.5347160000 -22.4449080000 -55.2628830000 - H -32.5277850000 -21.5392620000 -54.5660940000 - H -35.9594980000 -21.0426280000 -45.2007280000 - H -35.4961370000 -19.6017610000 -45.1676290000 - H -41.9336070000 -8.2287300000 -33.5088700000 - H -43.1211500000 -9.1479680000 -33.3174580000 - H -44.5127940000 -28.1934360000 -34.7926620000 - H -43.0684740000 -28.0037000000 -35.2047730000 - H -51.1611550000 -31.6330670000 -59.4681680000 - H -50.4850380000 -30.6886650000 -58.4971550000 - H -42.8167290000 -29.1308270000 -38.9033320000 - H -41.4712080000 -28.9175240000 -39.5636120000 - H -41.4811320000 -38.5314280000 -43.7277540000 - H -40.4239650000 -39.5557320000 -43.3740690000 - H -35.7066770000 -30.7684750000 -42.6224570000 - H -35.6155730000 -31.2828840000 -44.0433650000 - H -39.8978890000 -22.0908400000 -60.3344310000 - H -41.0593850000 -22.1823060000 -61.3011040000 - H -47.4508700000 -28.6690880000 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-33.9862630000 -35.3967330000 - H -42.6422020000 -24.2895440000 -45.3643570000 - H -42.3727200000 -24.2056920000 -46.8517180000 - H -30.9625570000 -1.9142510000 -50.7234480000 - H -31.8765260000 -2.3212810000 -51.8596180000 - H -37.5609760000 -23.0992620000 -38.1045410000 - H -36.6572730000 -22.3189320000 -37.1737870000 - H -38.3181290000 -35.6262300000 -32.7070630000 - H -39.0465340000 -36.6335510000 -31.8429880000 - H -40.1421920000 -23.9870080000 -46.9506700000 - H -40.9785320000 -23.4458820000 -48.0906770000 - H -50.0142050000 -22.9729600000 -35.5744280000 - H -49.4863070000 -24.3900670000 -35.6453350000 - H -38.7918690000 -25.5693110000 -37.1905090000 - H -39.3221950000 -26.2422480000 -35.9423880000 - H -41.5153950000 -21.7814570000 -36.9255400000 - H -40.1392930000 -21.3784140000 -36.4399530000 - H -38.1188950000 -28.3492190000 -41.8411130000 - H -37.1019150000 -28.7523950000 -40.7946450000 - H -43.3585020000 -28.0970270000 -51.7829000000 - H -42.6633790000 -26.9890770000 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-59.3379630000 - H -41.0335570000 -9.4523000000 -60.6663180000 - H -32.2199830000 -2.6773190000 -59.5870860000 - H -30.7853220000 -2.5717850000 -59.1153800000 - H -32.7619150000 -5.3567660000 -50.3496490000 - H -32.3079510000 -5.0577300000 -48.9367130000 - H -39.4666030000 -22.2084650000 -49.8580320000 - H -40.9325140000 -22.2160630000 -49.4799570000 - H -32.6358700000 -63.1465680000 -55.4804970000 - H -31.9917700000 -62.4072440000 -54.3270530000 - H -34.1118910000 -36.8776660000 -46.7738310000 - H -35.0379740000 -37.9657090000 -46.2734040000 - H -41.3396150000 -11.8480680000 -36.1059110000 - H -41.7133750000 -11.9873420000 -37.5663220000 - H -38.1579470000 -3.8661760000 -39.1116130000 - H -38.0694780000 -5.0865040000 -38.2200600000 - H -39.1166890000 -5.2302530000 -59.3109550000 - H -37.8554760000 -4.9695030000 -58.5151860000 - H -61.4857490000 -60.8222840000 -55.6735040000 - H -62.6703200000 -59.8952410000 -55.8446170000 - H -34.2465800000 -1.1293140000 -49.5841370000 - H -32.8396800000 -1.4634220000 -50.0323530000 - H -49.3451350000 -6.4548870000 -59.0428770000 - H -49.2285720000 -6.0507220000 -57.5885870000 - H -34.4954330000 -7.7868770000 -56.5667140000 - H -35.9215690000 -7.9747110000 -56.0947510000 - H -45.4525050000 -9.5098890000 -60.0850550000 - H -45.0746540000 -10.7772670000 -59.3482530000 - H -36.1246810000 -13.4988540000 -52.5218550000 - H -36.9081080000 -14.4409230000 -51.6326730000 - H -50.2661860000 -18.2022270000 -56.1243660000 - H -50.6320310000 -16.8049460000 -55.6708720000 - H -38.6146390000 -2.4812910000 -42.3500660000 - H -38.7077490000 -1.8153770000 -40.9936800000 - H -34.0007580000 -6.0974840000 -51.6792350000 - H -34.2828780000 -6.6509500000 -53.0598070000 - H -31.8198240000 -3.1922650000 -56.6170000000 - H -32.8431110000 -2.8289340000 -57.6718790000 - H -30.5404460000 -9.1594600000 -60.5535970000 - H -30.5130350000 -10.6722860000 -60.6036200000 - H -41.1120990000 -11.4040020000 -53.5475480000 - H -41.0354650000 -10.6799990000 -54.8748920000 - H -43.4416750000 -9.0675200000 -47.3871030000 - H -44.6037640000 -8.2928500000 -47.9713370000 - H -49.8347370000 -13.2004570000 -52.6648930000 - H -49.7150240000 -11.7974110000 -53.2207960000 - H -30.1791960000 -29.8738300000 -47.6636470000 - H -29.8684600000 -28.4015760000 -47.4968950000 - H -30.2930670000 -14.0363730000 -53.6967760000 - H -29.0025100000 -13.4232280000 -54.1971900000 - H -37.5132210000 -7.8371750000 -61.6682280000 - H -38.6713770000 -8.5893270000 -62.2885800000 - H -38.8629580000 -19.9229910000 -45.0105450000 - H -38.9540180000 -19.2657750000 -46.3713050000 - H -45.3381880000 -8.1949270000 -63.1717190000 - H -45.5231010000 -9.6205620000 -62.6970950000 - H -28.4003260000 -3.3297270000 -59.5509020000 - H -28.5305080000 -3.0978250000 -58.0605440000 - H -36.7756990000 -28.7461910000 -56.9658620000 - H -36.9261800000 -30.0295540000 -57.7546790000 - H -63.1675130000 -8.1301370000 -48.8807120000 - H -62.0116150000 -9.0707350000 -48.6141220000 - H -43.3080570000 -34.6278700000 -53.2184260000 - H -44.0154550000 -33.3606340000 -52.7876170000 - H -36.8031430000 -6.5934500000 -52.8573010000 - H -37.9564640000 -7.5266470000 -52.5558200000 - H -36.4457040000 -36.3384310000 -56.9673710000 - H -37.5655280000 -37.3218000000 -57.2335970000 - H -39.8103860000 -10.9006990000 -50.5389660000 - H -40.3932680000 -10.6392400000 -49.1664570000 - H -32.9457070000 -11.0796520000 -58.8681500000 - H -32.2736310000 -9.9003310000 -59.5385320000 - H -43.9906650000 -15.6048150000 -57.5414780000 - H -44.1891010000 -16.7955730000 -56.6279060000 - H -42.3977570000 -61.9192010000 -53.5606680000 - H -42.1158980000 -63.2287020000 -52.8552200000 - H -33.8492280000 -15.2192350000 -55.7086610000 - H -34.4527620000 -13.8336660000 -55.6201150000 - H -47.4356360000 -11.9829730000 -49.4397960000 - H -46.9616120000 -12.2940860000 -48.0360860000 - H -34.4083390000 -15.1455070000 -52.0234150000 - H -33.7944360000 -14.7363660000 -53.3453910000 - H -58.3901380000 -0.0347720000 -48.4260120000 - H -57.7070460000 -0.8428150000 -47.3432620000 - H -37.8389440000 -32.8893150000 -47.5424080000 - H -38.6446930000 -31.7341130000 -46.9872740000 - H -48.2816360000 -16.8694310000 -40.8122660000 - H -48.3100850000 -18.3828600000 -40.8371130000 - H -31.3414520000 -12.7323730000 -0.4686430000 - H -30.6278920000 -13.2868790000 -1.6832420000 - H -58.2269150000 -13.7398630000 -43.7991170000 - H -58.9264040000 -12.8871360000 -42.7620700000 - H -47.5275890000 -13.3239750000 -26.3630980000 - H -46.2262870000 -13.1959890000 -27.1260700000 - H -1.9503970000 -29.3452840000 -61.1164370000 - H -3.0931430000 -28.3528750000 -61.0824930000 - H -55.8233240000 -2.5548170000 -42.8759380000 - H -54.6760400000 -2.1851020000 -41.9599970000 - H -41.0863870000 -14.9746810000 -60.6908880000 - H -41.8383100000 -13.9243590000 -59.9013750000 - H -35.5034000000 -2.2469520000 -53.8890640000 - H -34.1231820000 -2.7733260000 -53.5576680000 - H -27.4001970000 -12.4884110000 -26.9104450000 - H -28.6366440000 -11.8643250000 -27.5216830000 - H -30.2125340000 -11.1337270000 -1.9276440000 - H -28.8003000000 -10.8054290000 -2.3632010000 - H -47.7655680000 -8.2561140000 -1.8138590000 - H -47.8344550000 -9.7201410000 -2.1930340000 - H -42.6199440000 -7.4074440000 -60.6256760000 - H -43.3577240000 -6.5395340000 -59.6285250000 - H -46.8697150000 -6.1974300000 -1.4899550000 - H -45.7668640000 -6.8374440000 -2.3060390000 - H -45.2130130000 -3.8551040000 -0.8829560000 - H -45.2218220000 -4.5789710000 0.4466430000 - H -1.1568590000 -13.7182250000 -55.3696120000 - H -0.2908890000 -13.2516420000 -54.2188330000 - H -41.0148880000 -6.7610420000 -56.0579980000 - H -42.0245350000 -7.1122240000 -57.1299960000 - H -41.0817000000 -32.5641090000 -55.3696380000 - H -42.4707090000 -32.5243910000 -55.9704470000 - H -34.9131590000 -9.2183190000 -50.9826420000 - H -33.8121700000 -8.3597580000 -51.5679560000 - H -34.0649880000 -11.5797600000 -48.2186130000 - H -33.5835230000 -11.8769090000 -46.8144090000 - H -45.0736940000 -8.0222330000 -60.9373300000 - H -45.5439960000 -6.6570600000 -60.4823410000 - H -46.6762430000 -4.8890600000 -53.2416660000 - H -45.2841050000 -4.9893190000 -52.6553270000 - H -36.8887590000 -13.4771930000 -28.3145980000 - H -36.4836040000 -14.9343940000 -28.3802420000 - H -31.9931480000 -60.9932600000 -56.2367550000 - H -30.6764980000 -60.6204100000 -56.8842970000 - H -30.3469500000 -13.4465190000 -46.6482360000 - H -30.2312170000 -12.3662300000 -45.5939700000 - H -45.0729900000 -17.7600430000 -36.1328260000 - H -45.0100880000 -16.4383940000 -36.8684780000 - H -39.5367670000 -15.5359620000 -58.7299080000 - H -40.1583590000 -16.7349450000 -59.4139830000 - H -43.3061030000 -3.7648360000 -62.0215780000 - H -42.4129880000 -4.6817900000 -61.2132250000 - H -41.5983280000 -15.1561000000 -44.8328430000 - H -41.3275250000 -16.2531670000 -45.8403170000 - H -61.7282880000 -4.4553870000 -51.8288380000 - H -62.3919590000 -5.7359270000 -52.2888960000 - H -3.9456380000 -2.7481760000 -31.2319150000 - H -2.5648880000 -2.3731020000 -30.7371980000 - H -36.9860760000 -19.2995550000 -51.0303550000 - H -37.6496930000 -20.6030550000 -50.6399770000 - H -32.7333830000 -20.3910010000 -50.6649420000 - H -33.8737020000 -21.2636580000 -51.1445640000 - H -61.0340010000 -62.3865070000 -50.1342360000 - H -62.3734440000 -62.8623070000 -49.6132750000 - H -44.0590340000 -6.5262980000 -50.5670200000 - H -44.6754850000 -5.2225530000 -50.1064410000 - H -45.5641620000 -10.8731840000 -1.6504860000 - H -46.9509880000 -11.3882110000 -1.9719760000 - H -36.9054390000 -9.8367090000 -55.9718020000 - H -37.5735560000 -9.3308820000 -54.7109870000 - H -51.8304790000 -3.0232980000 -51.1573070000 - H -50.3534340000 -3.3207140000 -51.0097340000 - H -46.0563430000 -9.6889930000 -56.4541990000 - H -46.2408460000 -9.0635260000 -57.8204510000 - H -43.0404320000 -16.9166180000 -3.4582980000 - H -42.7537300000 -16.0090240000 -4.6355710000 - H -37.0963340000 -59.9028880000 -61.1230490000 - H -35.9684400000 -60.9126560000 -61.1121640000 - H -51.2146530000 -15.9948390000 -29.1928350000 - H -50.9278620000 -14.7800190000 -28.3361800000 - H -49.2320140000 -9.2408170000 -54.7235860000 - H -49.5370700000 -7.9391520000 -54.0133020000 - H -37.1522970000 0.2085460000 -40.2721470000 - H -36.3150280000 -0.9821530000 -39.8560810000 - H -45.4685520000 -9.8084180000 -52.0065710000 - H -44.2501160000 -10.5954100000 -51.5730370000 - H -28.8803000000 -12.4742230000 -59.8426070000 - H -29.0794660000 -11.1262920000 -59.1828260000 - H -43.4136850000 -11.1280510000 -30.5035350000 - H -43.4710240000 -12.2954950000 -31.4656580000 - H -27.5521600000 -12.3670330000 -0.1457190000 - H -28.8390480000 -12.9663160000 -0.6717170000 - H -42.5073040000 -5.2693480000 -51.5853920000 - H -41.2339580000 -6.0696200000 -51.4120430000 - H -49.8601060000 -14.9965960000 -56.2577690000 - H -48.7729440000 -15.4380790000 -55.3011780000 - H -44.7524370000 -14.1949640000 -37.0152050000 - H 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-58.5501730000 - H -50.0023390000 -26.2103170000 -56.0972440000 - H -50.5066850000 -26.0014330000 -57.5092990000 - H -49.0705640000 -29.5433570000 -56.8520690000 - H -49.6841700000 -28.2645590000 -57.3812750000 - H -44.5883620000 -10.9508020000 -55.5604950000 - H -43.4445840000 -11.1832800000 -54.5963270000 - H -42.8481660000 -13.3302230000 -53.5521780000 - H -42.3903990000 -12.8458750000 -52.1928570000 - H -42.9296320000 -11.2231150000 -59.0215600000 - H -42.9453440000 -11.7923660000 -60.4242720000 - H -39.2340360000 -9.4609130000 -52.9418660000 - H -39.7263610000 -8.3472210000 -53.8414210000 - H -45.1169630000 -3.3062200000 -57.6611720000 - H -43.7914920000 -3.7366890000 -58.2525420000 - H -37.4672380000 -13.2931640000 -33.6338030000 - H -38.0056800000 -14.4930940000 -34.3835660000 - H -61.3369570000 -2.8855910000 -53.9180090000 - H -62.2723450000 -2.0433180000 -53.0768670000 - H -35.7922480000 -5.0897550000 -54.3864600000 - H -35.3788280000 -6.4216890000 -54.9754680000 - H 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-39.6874890000 - H -28.4585400000 -5.8062240000 -34.1936320000 - H -28.9268030000 -5.5719250000 -35.6140990000 - H -35.6846310000 -4.8620640000 -41.2927670000 - H -35.1811200000 -3.6592890000 -42.0619890000 - H -39.2188710000 -28.3075480000 -43.6261730000 - H -37.7785330000 -27.9526430000 -43.9284390000 - H -54.4304440000 -4.6121350000 -39.0493920000 - H -53.4505110000 -5.7102450000 -39.4040470000 - H -48.2121140000 -13.7892230000 -47.6067610000 - H -49.5340630000 -14.5085370000 -47.4426480000 - H -31.6044610000 -8.9337810000 -33.1035930000 - H -32.2557810000 -8.2278370000 -31.9334130000 - H -44.2390970000 -18.4303850000 -38.0645630000 - H -42.8746780000 -18.2159940000 -38.6844760000 - H -53.1827820000 -1.7746910000 -34.4301120000 - H -53.5799450000 -0.7386540000 -33.4001680000 - H -25.0756910000 -8.7558530000 -29.5168910000 - H -23.9978120000 -9.4753280000 -28.7343130000 - H -44.7305080000 -60.0719670000 -41.8004640000 - H -44.9603840000 -61.5315050000 -42.1303110000 - H -38.9368750000 -15.7207200000 -51.9941250000 - H -38.5247330000 -15.1275380000 -50.6636470000 - H -50.2677820000 -10.2471430000 -44.7593460000 - H -50.2849790000 -10.7799780000 -46.1762740000 - H -38.4690800000 -11.8968510000 -42.6109610000 - H -39.4981590000 -10.8679840000 -42.1934420000 - H -33.8237840000 -24.9513110000 -44.2763200000 - H -32.7044120000 -24.1668650000 -44.9271240000 - H -31.1823890000 -7.3554700000 -34.6578720000 - H -29.8420930000 -7.9977760000 -34.3698690000 - H -42.0052160000 -6.2650800000 -34.4505440000 - H -40.5990060000 -6.7414110000 -34.1546130000 - H -34.9381850000 -23.1930150000 -41.7799260000 - H -34.7332340000 -21.7417640000 -42.1590840000 - H -52.9182930000 -3.5133080000 -41.3918670000 - H -52.5010350000 -2.0591340000 -41.3355770000 - H -39.4914250000 -17.8361700000 -39.5899520000 - H -38.9258280000 -19.2391630000 -39.6499910000 - H -37.2109470000 -10.2945640000 -49.6651950000 - H -35.8462820000 -10.3796590000 -49.0153160000 - H -35.3062640000 -8.7694180000 -42.7637940000 - H -36.6025410000 -8.6309820000 -41.9941210000 - H -42.5709930000 -39.0868250000 -45.6644180000 - H -42.5355550000 -37.5867040000 -45.4637260000 - H -52.7949470000 -19.0562730000 -43.1998680000 - H -51.4107170000 -19.1945170000 -42.6026320000 - H -43.7917570000 -2.1593730000 -46.9063350000 - H -44.5342810000 -0.8496750000 -46.7474570000 - H -34.9054690000 -15.4367880000 -48.9999500000 - H -35.6011100000 -16.1242270000 -47.8443520000 - H -37.1449480000 -20.6138220000 -36.0452440000 - H -35.8712140000 -20.9805240000 -35.3137880000 - H -44.6428210000 -27.7326200000 -27.8687380000 - H -44.2684190000 -26.5287410000 -28.7068270000 - H -46.1356950000 -10.8336470000 -45.9604910000 - H -45.5583770000 -12.2206060000 -46.1474210000 - H -30.3124680000 -17.7534000000 -38.4200610000 - H -30.7322170000 -19.0810460000 -37.8258720000 - H -37.1545630000 -14.2644540000 -41.3562860000 - H -38.4497890000 -14.4755170000 -42.1110960000 - H -38.5466170000 -9.4257980000 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H -37.7294280000 -11.8112340000 -51.4892410000 - H -38.2969430000 -12.7815480000 -50.4751840000 - H -39.0264710000 -15.4541640000 -44.8381770000 - H -38.5820880000 -16.5220320000 -43.8614090000 - H -37.9572910000 -8.3185510000 -47.1273150000 - H -39.4159350000 -7.9235560000 -47.0365900000 - H -37.1355290000 -18.1526900000 -39.9517350000 - H -36.1905850000 -17.0055040000 -40.2397300000 - H -44.3397730000 -8.0534030000 -53.8001890000 - H -43.8972400000 -8.6685780000 -55.1107690000 - H -29.2386180000 -10.5921170000 -42.8985390000 - H -28.6800490000 -11.9727730000 -42.6270920000 - H -43.8355660000 -24.9253860000 -41.4637780000 - H -43.2374800000 -26.2979390000 -41.2395340000 - H -54.9792130000 -29.0951360000 -42.2067120000 - H -56.4461410000 -28.7682650000 -42.0245740000 - H -36.4700260000 -4.5465350000 -57.2883940000 - H -35.5261990000 -5.7112210000 -57.4995640000 - H -38.3592070000 -14.4078350000 -36.9797260000 - H -37.1728210000 -13.7571990000 -36.3007150000 - H -47.2586890000 -61.8289770000 -49.6651070000 - H -48.5602330000 -61.9360330000 -48.8993290000 - H -35.0502310000 -20.5291570000 -39.6337910000 - H -35.1204080000 -19.0185720000 -39.7052410000 - H -55.6555350000 -60.7017330000 -62.8508810000 - H -56.8846790000 -60.7357360000 -61.9677370000 - H -41.0746520000 -3.6035550000 -37.5020720000 - H -40.8960060000 -3.8880860000 -36.0259210000 - H -45.5135820000 -22.3875500000 -46.2229600000 - H -44.0786180000 -22.8547470000 -46.3433820000 - H -37.5305660000 -3.1728250000 -45.9806810000 - H -37.9781090000 -2.0669730000 -46.9127170000 - H -45.7276550000 -34.1209780000 -45.1526480000 - H -46.8446370000 -34.5721850000 -46.0695220000 - H -34.2940400000 -19.4221340000 -37.4902540000 - H -33.1478820000 -19.7544210000 -36.5586950000 - H -38.3899090000 -4.5465920000 -44.7325620000 - H -37.7282020000 -5.6907800000 -45.4707170000 - H -39.6041780000 -14.5783540000 -31.2776160000 - H -39.7534990000 -15.2203420000 -29.9147330000 - H -36.7350690000 -16.6777670000 -52.3373560000 - H -35.9665900000 -17.5557770000 -53.3019450000 - H -42.1412940000 -8.2530750000 -37.7631580000 - H -43.0162980000 -8.2366270000 -36.5278480000 - H -39.4880450000 -6.5020520000 -48.7910010000 - H -39.9695000000 -5.5951550000 -47.6785110000 - H -41.0742560000 -0.8842310000 -38.1519480000 - H -39.8910060000 -0.8466290000 -39.0955590000 - H -43.4860910000 -15.1152340000 -43.0407860000 - H -43.7711770000 -15.3960430000 -44.5008440000 - H -54.9880160000 -8.7997660000 -60.8308700000 - H -54.4789580000 -7.4439500000 -61.2719110000 - H -40.0058580000 -14.0370410000 -38.6697450000 - H -38.8747020000 -13.0878240000 -39.0034630000 - H -46.9180320000 -11.0677650000 -32.1662280000 - H -45.9176110000 -10.0735200000 -31.6162000000 - H -39.1543760000 -1.6423300000 -48.8468720000 - H -39.7952690000 -0.6043020000 -47.9504080000 - H -40.0759780000 -61.5759240000 -40.3311790000 - H -40.6793690000 -62.5533640000 -41.3172950000 - H -48.0553410000 -12.4150250000 -28.2350870000 - H -49.4874700000 -12.7069610000 -28.6296460000 - H -41.9697460000 -10.3094320000 -46.5051170000 - H -43.1432800000 -11.2610720000 -46.4097510000 - H -41.6836420000 -15.0618120000 -39.3640340000 - H -42.4714660000 -15.0569010000 -40.6567850000 - H -43.4199770000 -34.1890790000 -33.0650210000 - H -42.8951460000 -32.9908450000 -33.8270460000 - H -40.8698460000 -9.2716580000 -41.0232530000 - H -41.5617470000 -9.9105950000 -42.2085500000 - H -36.1420070000 -7.1672010000 -44.2238980000 - H -37.6322910000 -7.1789680000 -43.9577970000 - H -41.8445210000 -4.9169160000 -28.9771270000 - H -42.3180660000 -3.8897600000 -29.9834080000 - H -44.9128910000 -16.9181310000 -29.3899160000 - H -43.6449340000 -17.2752270000 -28.6438180000 - H -50.5445030000 -61.7464940000 -38.2248210000 - H -50.8542850000 -60.9431160000 -39.4700170000 - H -34.6835000000 -13.4016900000 -34.9087760000 - H -34.6887780000 -12.0960740000 -34.1424650000 - H -34.4537520000 -1.6274230000 -38.2973100000 - H -33.7302640000 -0.8525930000 -39.3780960000 - H -27.3825670000 -8.7329270000 -29.4324620000 - H -28.0287350000 -7.3990480000 -29.7408950000 - H -42.4095600000 -0.4841820000 -45.1916300000 - H -41.3280630000 0.5386240000 -45.4675400000 - H -40.3633630000 -15.1351460000 -41.4297830000 - H -39.9260240000 -16.3964800000 -42.1436930000 - H -34.6974300000 -15.7758440000 -35.2643180000 - H -33.2875950000 -15.2369620000 -35.3820790000 - H -37.2667230000 -6.0164580000 -36.0917950000 - H -38.1104610000 -7.2217010000 -36.4487120000 - H -48.3465510000 -12.7411510000 -57.5479340000 - H -47.8246200000 -13.9196640000 -56.7538380000 - H -39.2655470000 -11.7047480000 -44.8431170000 - H -39.7903760000 -13.1112520000 -45.0385490000 - H -39.4464990000 -13.4030380000 -54.9413980000 - H -39.2532170000 -11.9257150000 -55.2098250000 - H -61.4201150000 -3.3519480000 -31.5477250000 - H -60.4644010000 -2.5254100000 -30.7138530000 - H -43.7942540000 -11.4436200000 -39.1635590000 - H -43.7910750000 -10.2893730000 -38.1839670000 - H -41.8777650000 -12.8754960000 -40.1698430000 - H -41.6819740000 -11.3854760000 -40.3526100000 - H -43.0406060000 -2.5071060000 -40.1988110000 - H -43.4737620000 -1.4916900000 -39.1628570000 - H -40.1654710000 -19.1306170000 -33.8104690000 - H -41.4461670000 -19.7048920000 -33.2430890000 - H -33.6817550000 -7.1032340000 -44.2210670000 - H -33.4298760000 -8.5905310000 -44.3491350000 - H -46.2812720000 -3.2609460000 -29.4162090000 - H -45.1793430000 -3.0965720000 -30.4412100000 - H -41.0088770000 -61.4492310000 -49.7418510000 - H -41.3672160000 -61.4134750000 -51.2122960000 - H -36.3749990000 -3.6658530000 -34.5785190000 - H -35.6046810000 -4.9147390000 -34.9510640000 - H -63.0087060000 -23.5053070000 -26.6978210000 - H -62.1161430000 -23.2413550000 -27.8917880000 - H -50.9863710000 -17.7069400000 -14.0949650000 - H -49.7874050000 -18.4175230000 -13.5038240000 - H -33.9682190000 -19.4795900000 -13.9465320000 - H -34.4638850000 -18.8686920000 -12.6530810000 - H -3.1423980000 -23.0373370000 -27.2385750000 - H -2.6017550000 -21.6665010000 -27.5855720000 - H -37.7926550000 -19.1507630000 -32.4402030000 - H -38.9926480000 -19.7689700000 -31.7548340000 - H -57.6997800000 -22.7191830000 -22.3483970000 - H -58.2442270000 -22.0263550000 -23.5794380000 - H -60.1101250000 -35.2761920000 -28.8719420000 - H -61.4454630000 -35.5111410000 -29.5454160000 - H -58.5082580000 -18.3181250000 -19.9858710000 - H -59.2399770000 -19.4355950000 -19.2733090000 - H -47.7497550000 -15.8437740000 -28.2282890000 - H -48.9864070000 -15.8011530000 -29.1005100000 - H -57.1461020000 -27.7987030000 -26.4407270000 - H -57.5054370000 -28.7007220000 -27.6022500000 - H -47.7805110000 -18.5561290000 -26.8401110000 - H -48.6631100000 -17.3328010000 -26.7121270000 - H -51.2447330000 -22.7849020000 -31.6172970000 - H -50.2578530000 -23.4849240000 -30.7073900000 - H -50.6622100000 -21.9032750000 -61.9404070000 - H -51.2170220000 -20.5202390000 -61.6734040000 - H -51.6061530000 -18.5976020000 -11.8323560000 - H -51.0607610000 -19.4061840000 -10.6744970000 - H -0.4037410000 -17.1883660000 -29.4176120000 - H -0.2517790000 -15.6958960000 -29.6209230000 - H -59.3262680000 -26.6866720000 -30.1985870000 - H -59.0897360000 -27.5340870000 -31.4305910000 - H -58.9136950000 -17.9741610000 -29.0437650000 - H -57.7132540000 -17.1334710000 -28.6641920000 - H -48.7419360000 -28.9417540000 -17.1146350000 - H -49.0699850000 -30.4195500000 -17.1345730000 - H -2.5928000000 -22.5794370000 -18.9061220000 - H -1.3548960000 -23.3327830000 -18.4679920000 - H -58.9882450000 -25.2661560000 -23.8032730000 - H -58.7955430000 -26.6993060000 -24.2514260000 - H -44.2938490000 -24.5425260000 -22.2922270000 - H -44.9909480000 -24.0667550000 -21.0354100000 - H -56.0323010000 -16.0174940000 -24.6752500000 - H -55.4922900000 -16.3743650000 -23.3067000000 - H -48.5776640000 -27.1754590000 -36.9966400000 - H -49.8193820000 -27.5419320000 -36.2119560000 - H -60.4609970000 -25.6658110000 -13.9739300000 - H -60.9482870000 -25.2388180000 -15.3421850000 - H -49.9410540000 -18.6162610000 -20.8514610000 - H -48.4404510000 -18.4412510000 -20.7542160000 - H -0.9473260000 -19.7488760000 -24.3536120000 - H -0.9954110000 -21.2602270000 -24.4270960000 - H -43.0973800000 -11.2441250000 -13.6911460000 - H -42.8808460000 -12.7401660000 -13.6082680000 - H -50.2905700000 -23.8945630000 -25.3374550000 - H -49.4877230000 -23.3514430000 -24.1745480000 - H -58.9930910000 -16.5635230000 -30.7710200000 - H -60.4267240000 -16.3065790000 -31.1840240000 - H -50.5243390000 -59.2537320000 -27.5254800000 - H -50.1146790000 -57.8089620000 -27.3338700000 - H -62.2876270000 -19.0512440000 -29.6148770000 - H -61.0784630000 -19.6044040000 -28.8911160000 - H -60.7404020000 -26.9806780000 -4.1542940000 - H -59.9449220000 -26.1539880000 -3.1665230000 - H -54.6360090000 -18.4676830000 -29.5182530000 - H -54.3137660000 -17.5391400000 -28.3667920000 - H -45.4292380000 -26.5175170000 -20.7104760000 - H -45.4721220000 -27.8282190000 -21.4668600000 - H -58.0676100000 -15.0767990000 -13.3505580000 - H -57.8348910000 -14.8551170000 -11.8711680000 - H -50.4070850000 -30.4188700000 0.0618290000 - H -51.5114850000 -29.4875440000 0.5144070000 - H -55.3512100000 -14.8551140000 -1.7439120000 - H -54.1414050000 -15.7220610000 -1.4670210000 - H -60.8538160000 -22.9560360000 -22.8741400000 - H -62.2685490000 -23.0472350000 -22.3430010000 - H -53.8264870000 -21.8865280000 -25.6831540000 - H -52.6853320000 -22.4566790000 -26.4983780000 - H -54.4053690000 -24.3747240000 -18.2555430000 - H -55.7129430000 -24.1733000000 -17.5196250000 - H -32.1533830000 -7.3069930000 -20.3863680000 - H -31.4323140000 -8.5868170000 -20.0202990000 - H -60.7207310000 -28.2294700000 -19.5939730000 - H -60.5635200000 -28.7725940000 -18.1896240000 - H -29.9041470000 -21.1958950000 -28.6672860000 - H -29.4538440000 -21.2238680000 -27.2221770000 - H -40.5115580000 -7.3972740000 -26.8693590000 - H -41.9146560000 -6.9278960000 -26.5485830000 - H -56.0185510000 -21.6033470000 -14.3329720000 - H -54.6907150000 -20.9786090000 -14.7050610000 - H -53.5022510000 -23.3168670000 -20.8900870000 - H -54.0016850000 -22.4393560000 -19.7620640000 - H -60.4825770000 -23.5458640000 -20.8622630000 - H -60.2874800000 -23.2176400000 -19.3973050000 - H -58.0839960000 -25.1641330000 -29.1041570000 - H -57.1329300000 -24.1306200000 -28.5391610000 - H -43.9358910000 -25.6110640000 -35.3051780000 - H -43.4812040000 -25.0945100000 -36.6536310000 - H -57.6878760000 -31.1137630000 -27.1744400000 - H -57.5114970000 -31.0450200000 -28.6764590000 - H -44.5774800000 -21.0386170000 -25.4714210000 - H -43.7464510000 -19.7869930000 -25.6577700000 - H -42.0038580000 -26.1729510000 -20.1979980000 - H -43.4214390000 -25.6417180000 -20.1857040000 - H -58.0771360000 -20.8219210000 -25.6257410000 - H -56.7369200000 -20.1754190000 -25.3468980000 - H -42.2994390000 -19.2214930000 -27.9686940000 - H -42.4439460000 -19.2393420000 -29.4755770000 - H -49.7017830000 -9.6111700000 -0.0354830000 - H -51.1176080000 -10.1081120000 -0.2364370000 - H -56.1147840000 -27.5173850000 -28.7172110000 - H -55.9888990000 -28.2205620000 -30.0519730000 - H -55.2819070000 -2.9172570000 -19.1758650000 - H -53.9985040000 -2.1354780000 -19.3591540000 - H -1.5164370000 -56.0013620000 -3.8172410000 - H -0.4679250000 -57.0008400000 -3.3772850000 - H -32.6125260000 -4.2914870000 -26.6187670000 - H -34.0026330000 -4.0451330000 -26.0721370000 - H -53.1717680000 -16.9507210000 -23.0126990000 - H -53.9115800000 -16.9534690000 -21.6918790000 - H -54.1658340000 -26.5780700000 -29.0147290000 - H -54.2303260000 -25.4216360000 -28.0398460000 - H -55.4241560000 -25.7915810000 -37.6503100000 - H -54.1528370000 -26.6119420000 -37.7017800000 - H -57.9315380000 -18.3754180000 -22.1138680000 - H -56.7580580000 -18.1311260000 -21.1891180000 - H -59.2038610000 -57.7757360000 -12.4209930000 - H -58.7515950000 -56.7486810000 -11.4048680000 - H -60.7100510000 -25.0869580000 -11.7192910000 - H -60.0955620000 -23.9071420000 -12.4420170000 - H -62.6917150000 -20.9720420000 -20.7871650000 - H -62.0201070000 -19.6625900000 -21.1423770000 - H -57.2978160000 -28.3146410000 -23.6949400000 - H -56.3561440000 -27.3122690000 -24.3277100000 - H -59.5721440000 -22.6788240000 -6.3861130000 - H -58.2459880000 -22.0291390000 -6.7194520000 - H -46.6165650000 -26.6183690000 -23.1612490000 - H -46.6006840000 -26.7195110000 -24.6716840000 - H -54.1663130000 -21.8918580000 -8.4844950000 - H -52.7994270000 -22.5416760000 -8.4490930000 - H -33.2412360000 -31.4098550000 -31.6027340000 - H -33.7179540000 -30.5828510000 -30.4277020000 - H -0.6159330000 -26.9623380000 -26.1783760000 - H -1.7912170000 -26.7245030000 -27.1025170000 - H -53.1497350000 -17.6106730000 -26.3037330000 - H -54.5819380000 -17.1203720000 -26.2864910000 - H -61.3084040000 -25.2063300000 -19.4933920000 - H -61.9062270000 -26.4719130000 -18.9165030000 - H -53.3695830000 -31.1443340000 -26.8959660000 - H -52.7221780000 -31.0231390000 -25.5328540000 - H -51.6082890000 -27.7087210000 -26.4338540000 - H -52.3413660000 -26.9703250000 -27.5335200000 - H -52.6244720000 -1.2876260000 -22.7240830000 - H -53.8286000000 -1.6825610000 -23.5523330000 - H -40.1370720000 -16.8932990000 -24.1859160000 - H -39.6664300000 -18.2990150000 -23.8787460000 - H -43.4758820000 -18.3399190000 -19.5386680000 - H -43.7139460000 -19.4872690000 -20.4972130000 - H -61.7184190000 -18.7720680000 -16.2820310000 - H -60.4536460000 -19.4872260000 -15.8568300000 - H -32.2393370000 -33.7674740000 -30.5924280000 - H -31.2503130000 -34.4917380000 -31.4807800000 - H -56.1899470000 -5.4997340000 -18.3414400000 - H -56.7554100000 -6.1643190000 -17.1043170000 - H -57.8565980000 -23.6556490000 -14.0119030000 - H -58.0150950000 -24.8928770000 -13.1539740000 - H -61.4264370000 -21.1675430000 -19.0113840000 - H -60.4157600000 -21.3019590000 -17.8922940000 - H -55.8419930000 -0.0779010000 -31.3239810000 - H -57.3213130000 -0.2242470000 -31.0374690000 - H -44.0104390000 -18.2287340000 -31.1896680000 - H -43.6610160000 -19.6155170000 -31.6862870000 - H -58.7968930000 -9.0185420000 -32.9403230000 - H -59.9087960000 -9.5683270000 -33.8082530000 - H -54.9117920000 -19.3452970000 -19.5209530000 - H -56.2873670000 -19.2511480000 -18.8957910000 - H -46.9399190000 -21.0806140000 -33.7520410000 - H -47.0246270000 -19.5957910000 -34.0349190000 - H -59.5342610000 -17.5946880000 -15.5679160000 - H -58.2436760000 -17.1337250000 -14.9246440000 - H -47.1477290000 -2.3590780000 -27.3876610000 - H -46.0128550000 -1.4569770000 -27.8237430000 - H -57.8362970000 -22.3098060000 -0.5892570000 - H -59.3012320000 -22.1180570000 -0.2589670000 - H -42.3656530000 -2.3912640000 -27.4308850000 - H -41.4354950000 -1.4857110000 -28.2097780000 - H -57.9426980000 -15.0843090000 -23.7754700000 - H -58.6609120000 -15.7062650000 -24.9541280000 - H -56.1516390000 -24.2766710000 -22.9980290000 - H -55.7228150000 -23.5704850000 -21.7294440000 - H -59.7208940000 -21.9757320000 -8.3355460000 - H -60.7380700000 -21.1812430000 -9.1267710000 - H -1.8892220000 -24.6631140000 -25.7148980000 - H -1.9228600000 -23.2604850000 -25.1462190000 - H -55.6569320000 -13.0504730000 -20.7061940000 - H -54.5392490000 -12.0723910000 -20.4128770000 - H -0.0367820000 -14.8724960000 -21.2399420000 - H -0.0566250000 -16.0189610000 -22.2284360000 - H -52.0709850000 -25.9195930000 -22.8975860000 - H -51.1740410000 -25.4908930000 -24.0393390000 - H -59.2274230000 -20.9819690000 -21.6616230000 - H -59.5832390000 -21.2295620000 -20.2111100000 - H -55.2343630000 -20.7762270000 -27.5763790000 - H -54.3725490000 -19.6781320000 -26.9904110000 - H -61.8709130000 -18.0286290000 -22.8387920000 - H -60.5828850000 -18.8191440000 -22.7495500000 - H -43.9964820000 -19.9406290000 -22.7005440000 - H -45.4019140000 -19.4910840000 -22.3620690000 - H -44.6670350000 -23.2144180000 -16.3679420000 - H -45.3615500000 -22.2358450000 -15.4449370000 - H -42.3335060000 -22.3557830000 -30.5611800000 - H -42.2921290000 -22.5816110000 -29.0647900000 - H -47.8834020000 -14.4930060000 -16.4072200000 - H -46.7922310000 -15.5137540000 -16.6507670000 - H -59.1640460000 -11.3151680000 -9.9131560000 - H -58.0255440000 -11.8744910000 -10.7395130000 - H -3.4700800000 -19.0574590000 -16.2687910000 - H -4.0469270000 -18.1159780000 -15.2330510000 - H -2.4181280000 -25.4984860000 -17.6955960000 - H -1.1019800000 -25.4752160000 -18.4433310000 - H -56.7428600000 -14.4861110000 -22.1359850000 - H -55.7144310000 -13.7287230000 -22.9487540000 - H -48.8570340000 -24.5331720000 -19.6061300000 - H -49.7943170000 -23.5177460000 -20.2244360000 - H -33.6506090000 -8.1412100000 -24.9088550000 - H -32.1432890000 -8.0190850000 -24.8383830000 - H 0.1124130000 -19.6902180000 -31.9857250000 - H -1.0771630000 -18.9848670000 -31.3698650000 - H -55.3836350000 -28.8107500000 -21.4454560000 - H -54.4303560000 -29.1206840000 -22.5799580000 - H -56.2050310000 -21.2145770000 -20.7692660000 - H -55.4168200000 -21.1211950000 -22.0584120000 - H -55.2321380000 -28.0853240000 -9.0327360000 - H -56.1242180000 -28.1231550000 -10.2552970000 - H -55.8861800000 -20.7592810000 -32.2256990000 - H -56.6950550000 -21.8894490000 -31.6254190000 - H -60.1752140000 -27.9295100000 -6.8547500000 - H -60.8195040000 -28.3925920000 -8.1440680000 - H -45.9792830000 -15.9005900000 -23.6800520000 - H -45.1624490000 -16.3003190000 -24.8903800000 - H -61.2220470000 -24.9941320000 -26.4450740000 - H -60.2981820000 -25.9273410000 -25.6917540000 - H -41.9047970000 -26.7588450000 -16.6265060000 - H -42.0609960000 -26.5164430000 -18.1126890000 - H -56.1460200000 -14.7451990000 -26.7795440000 - H -57.2159110000 -15.6865350000 -26.2685510000 - H -48.9297470000 -16.8957660000 -17.0268080000 - H -50.0130380000 -17.8944550000 -16.6789620000 - H -52.2398290000 -22.9001920000 -23.1076650000 - H -53.6841110000 -22.4976480000 -23.3171930000 - H -63.0394680000 -24.6331650000 -15.2439220000 - H -62.7498070000 -24.2364720000 -16.6759230000 - H -49.3606160000 -12.6164480000 -19.8311290000 - H -48.7010870000 -13.5105020000 -20.8595190000 - H -45.9426110000 -25.0281050000 -15.7412470000 - H -45.4789900000 -25.9253130000 -16.8690630000 - H -32.3903400000 -25.9645400000 -6.4148370000 - H -32.1913960000 -27.0322900000 -5.3602160000 - H -49.4985130000 -23.8560170000 -62.5012400000 - H -50.9312890000 -24.1071620000 -62.0817490000 - H -54.6686790000 -12.9944600000 -32.8984040000 - H -55.4584560000 -11.7938860000 -32.4222010000 - H -52.8654270000 -22.6123480000 -15.5530410000 - H -53.6024610000 -22.7520470000 -16.8680160000 - H -50.9641680000 -27.7207710000 -9.9877660000 - H -52.1781600000 -26.8189510000 -9.9181990000 - H -62.8846300000 -23.4178710000 -6.8135010000 - H -61.7389270000 -24.3947870000 -6.6557200000 - H -56.3312560000 -22.2906490000 -4.1436530000 - H -57.6906210000 -21.9497110000 -4.7161760000 - H -50.8438910000 -21.7820630000 -19.6398080000 - H -51.4324480000 -21.8103330000 -21.0343320000 - H -40.0100040000 -6.2380700000 -7.7307600000 - H -39.5531310000 -5.1423080000 -8.6701570000 - H -54.3123290000 -25.7861410000 -9.4728860000 - H -53.5394380000 -26.3619370000 -8.3054130000 - H -56.3354510000 -58.7992640000 -9.2565310000 - H -56.1051890000 -58.3131560000 -7.8414080000 - H -52.2886990000 -6.5255480000 -16.2278930000 - H -51.7981930000 -7.9498790000 -16.0776260000 - H -49.0069320000 -21.5605990000 -20.9775540000 - H -48.3286020000 -20.3585560000 -21.5995310000 - H -55.0940920000 -14.3369640000 -5.9687990000 - H -53.6005530000 -14.3194990000 -6.2156360000 - H -32.5291700000 -15.8839800000 -9.9444120000 - H -33.3609540000 -15.7161870000 -11.1981570000 - H -44.7892160000 -28.1683400000 -14.6980490000 - H -44.8250010000 -28.8470000000 -13.3452610000 - H -54.9124010000 -20.1631340000 -10.5009390000 - H -54.2304750000 -21.3988520000 -11.0485450000 - H -52.6763180000 -11.0736230000 -59.1474940000 - H -53.2189280000 -10.0017070000 -58.2263730000 - H -55.5834420000 -22.2569520000 -6.3531130000 - H -54.4983580000 -21.2104130000 -6.2143910000 - H -51.6372920000 -21.1157090000 -4.7756760000 - H -51.3827950000 -22.3314800000 -3.9102130000 - H -44.7140140000 -16.4843470000 -9.6099210000 - H -44.8991850000 -17.7301070000 -10.4499720000 - H -49.2012510000 -18.6857470000 -7.4565570000 - H -50.3992850000 -17.8726980000 -7.0143340000 - H -48.5142940000 -30.8580410000 -10.6568170000 - H -47.1649270000 -30.8842000000 -11.3426880000 - H -46.2990100000 -27.5141490000 -4.4258040000 - H -45.4108440000 -27.3380900000 -3.2125200000 - H -51.6232300000 -12.0854850000 -12.9653560000 - H -52.1480790000 -12.0196880000 -11.5468710000 - H -1.4714820000 -61.7324880000 -2.3794780000 - H -0.7652140000 -62.4771620000 -1.2665800000 - H -46.1973760000 -24.7000750000 -26.3640200000 - H -45.9963120000 -23.2374050000 -26.6987800000 - H -54.8084440000 -33.9686420000 -32.9104450000 - H -55.3835470000 -34.7895660000 -34.0450090000 - H -1.7344660000 -19.6204770000 -6.8586030000 - H 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-4.9305110000 - H -61.9006930000 -27.2749220000 -27.7491150000 - H -61.4776340000 -28.5370190000 -27.0279840000 - H -55.3400120000 -14.9229390000 -14.7193710000 - H -55.9023640000 -14.6509770000 -13.3403530000 - H -1.4050990000 -26.0248220000 -10.2342270000 - H -0.0623490000 -25.3738010000 -10.4893530000 - H -30.6629340000 -24.1460790000 -16.0108430000 - H -29.3356560000 -24.7995140000 -16.3321720000 - H -46.1383430000 -3.1605270000 -9.1479090000 - H -46.5171760000 -1.7524900000 -9.5551130000 - H -51.8739300000 -33.1768230000 -7.8227460000 - H -53.1018530000 -33.4694760000 -8.6584820000 - H -56.8774550000 -12.5115290000 -26.8843620000 - H -55.4289740000 -12.2441000000 -27.2340460000 - H -57.7323810000 -17.5759550000 -6.9658600000 - H -56.3944440000 -17.8662760000 -6.3196910000 - H -55.4739540000 -27.5837990000 -15.0765660000 - H -55.3400570000 -26.1359460000 -15.4980970000 - H -52.9952110000 -25.0436330000 -61.2835920000 - H -53.8403340000 -23.7930980000 -61.1660120000 - H 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-54.4165050000 -25.4635460000 -25.6049810000 - H -27.2470230000 -29.3300670000 -3.1917810000 - H -28.0595010000 -28.1012300000 -3.5406850000 - H -62.4319840000 -28.3594510000 -11.1165600000 - H -63.1511620000 -28.7927680000 -12.3762880000 - H -60.1112020000 -24.5441290000 -9.4632750000 - H -61.4543870000 -24.3338560000 -8.7972910000 - H -58.0272570000 -26.9789150000 -6.3452060000 - H -58.3941340000 -26.8013030000 -7.8032010000 - H -55.7935500000 -20.4928780000 -8.0111720000 - H -55.1921250000 -19.2934740000 -8.7123240000 - H -46.7739930000 -26.8793890000 -11.9102640000 - H -45.4896910000 -27.5507350000 -11.4723600000 - H -60.6101270000 -27.9305550000 -14.3568860000 - H -61.2093420000 -28.4435360000 -13.0647220000 - H -43.6923970000 -11.8377120000 -11.7124380000 - H -43.1200210000 -11.5328700000 -10.3444650000 - H -50.1068430000 -20.0322940000 -3.3920160000 - H -49.9490450000 -19.4828360000 -1.9901990000 - H -59.3843880000 -11.8546870000 -4.7453030000 - H -58.2751370000 -11.1478460000 -3.9957470000 - H -59.6111970000 -62.4320280000 -8.4218920000 - H -60.7703880000 -61.7858070000 -9.1502940000 - H -48.7151370000 -23.5975490000 -5.6055800000 - H -49.4150960000 -22.3033030000 -5.2493770000 - H -42.8868800000 -5.6289490000 -7.7733460000 - H -42.3708720000 -4.2097260000 -7.6664040000 - H -58.1222800000 -18.4338610000 0.0890170000 - H -56.7429420000 -18.0559220000 0.5854890000 - H -58.1531490000 -4.6773060000 -12.5583750000 - H -59.4687650000 -5.4222260000 -12.6367570000 - H -57.4034180000 -17.7590750000 -13.1906100000 - H -57.1915440000 -19.1274220000 -13.8026810000 - H -36.5237350000 -21.9978440000 -14.4210490000 - H -37.9697710000 -22.4392930000 -14.4984970000 - H -52.8866480000 -24.2373630000 -2.1558820000 - H -53.2944060000 -24.5679830000 -0.7359100000 - H -51.7985130000 -16.2412080000 -15.8837330000 - H -52.5060610000 -17.5730790000 -15.7518530000 - H -61.9654650000 -16.4271660000 -25.2066460000 - H -63.1873240000 -16.3234550000 -24.3188410000 - H -50.7013860000 -2.8568780000 -14.7945000000 - H -52.1378240000 -3.3321430000 -14.8461350000 - H -58.0219990000 -25.0806250000 -17.7675720000 - H -58.3617750000 -24.2947740000 -19.0161250000 - H -56.2463560000 -32.7166360000 -8.0755710000 - H -55.9883130000 -32.6443040000 -9.5655630000 - H -58.6615680000 -20.9996800000 -10.3141050000 - H -57.2068760000 -20.5805320000 -10.3050440000 - H -52.8552480000 -25.2393940000 -34.6439130000 - H -51.4481870000 -25.0085470000 -35.1526200000 - H -57.9685460000 -23.4931910000 -16.6213170000 - H -56.7065250000 -22.8264020000 -16.1167460000 - H -29.9656970000 -28.2221430000 -7.9499710000 - H -30.3525790000 -27.6889750000 -6.5869050000 - H -59.6784000000 -15.2885890000 -4.1900600000 - H -60.7771560000 -14.4354930000 -3.5926850000 - H -58.1389920000 -29.3722370000 -17.9468290000 - H -59.0659890000 -29.6948340000 -16.7942220000 - H -53.2216810000 -18.6002620000 -9.7729310000 - H -52.6285710000 -19.4144620000 -8.6428010000 - H -55.7860790000 -25.9889630000 -5.7283300000 - 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-8.9074200000 - H -54.2373940000 -59.6638550000 -59.1161560000 - H -53.0228910000 -58.8943400000 -59.5902070000 - H -38.2889480000 -17.8071540000 -58.5310180000 - H -36.9015800000 -18.2962030000 -58.1733350000 - H -47.4032420000 -21.0920690000 -17.6793410000 - H -48.8892260000 -20.8339540000 -17.8101890000 - H -55.2973120000 -24.3230130000 -1.4740690000 - H -55.8708140000 -23.0294730000 -2.0123470000 - H -51.6657290000 -10.4852680000 -8.9971660000 - H -52.3193780000 -9.5072970000 -8.0441650000 - H -38.9214980000 -30.4155710000 -27.9815320000 - H -38.9179400000 -30.6142950000 -29.4823280000 - H -54.0016920000 -19.8216880000 -12.6682340000 - H -52.6024240000 -19.8146980000 -13.2460700000 - H -62.1550900000 -22.4836200000 -15.0051010000 - H -62.6345450000 -21.0530470000 -14.8806950000 - H -49.7252060000 -14.5082850000 -9.5899720000 - H -49.3093980000 -13.3144750000 -10.4229290000 - H -59.5278940000 -20.1302780000 -3.4684560000 - H -59.0137850000 -21.4498690000 -2.9334170000 - H -46.0936810000 -21.9841760000 -2.3549310000 - H -47.0485270000 -22.5379820000 -3.3910120000 - H -61.9351730000 -20.2064250000 -10.7699090000 - H -62.5325390000 -21.2807320000 -11.6536020000 - H -59.7131950000 -18.5109480000 -61.3929410000 - H -59.2526800000 -19.9438300000 -61.2296290000 - H -46.9235650000 -7.2967440000 -33.0261210000 - H -46.3142150000 -8.6510360000 -32.7320430000 - H -58.1493910000 -6.9212550000 -29.1438290000 - H -58.2705000000 -7.7022910000 -27.8526250000 - H -3.9876540000 -13.0401050000 -9.9100730000 - H -5.3457840000 -12.4545170000 -10.2332850000 - H -58.4392380000 -23.3566670000 -32.0244450000 - H -58.1607880000 -23.0509450000 -30.5681160000 - H -60.6707520000 -5.3661060000 -27.8531110000 - H -60.0090480000 -5.7050180000 -26.5343310000 - H -43.3370540000 -7.5848320000 -18.2211490000 - H -42.1177810000 -8.3339230000 -17.7270550000 - H -61.0612710000 -26.8386860000 -23.5584410000 - H -61.5609640000 -27.9099090000 -24.5043180000 - H -53.1127720000 -6.4626940000 -31.2662540000 - H -52.8845300000 -5.5423090000 -32.4463770000 - H -48.8579700000 -8.9492170000 -20.8682400000 - H -49.4016730000 -9.7017310000 -22.0640680000 - H -52.6674670000 -5.4076550000 -19.2438700000 - H -52.5472580000 -5.6630620000 -20.7312210000 - H -50.3227230000 -16.0456030000 -18.8898200000 - H -51.3132910000 -14.9750760000 -18.4840590000 - H -53.9239480000 -10.0487180000 -22.3498460000 - H -55.0372240000 -9.6573090000 -23.2981670000 - H -50.4875570000 -10.4854530000 -26.7683340000 - H -49.3345180000 -10.5345110000 -27.7481250000 - H -55.6506530000 -7.7144140000 -19.5459420000 - H -54.8013990000 -8.1680250000 -18.3776520000 - H -50.7223290000 -29.9478650000 -16.0728390000 - H -51.4717790000 -29.2401330000 -14.9640850000 - H -53.8901740000 -5.1902760000 -28.2434310000 - H -54.6774850000 -4.7164840000 -27.0402870000 - H -50.2472710000 -4.9268010000 -24.3777280000 - H -49.2686570000 -5.7653060000 -23.5832970000 - H -54.3841840000 -5.5124640000 -16.6442810000 - H -53.8636800000 -4.7498340000 -15.4445460000 - H -31.3588970000 -0.9825920000 -17.8920450000 - H -32.3081450000 -2.1567420000 -18.0024820000 - H -52.8026160000 -20.6421970000 -17.1404390000 - H -53.6741690000 -19.4044320000 -17.1254020000 - H -54.1725250000 -10.2853920000 -27.9023020000 - H -54.9565870000 -9.7957630000 -26.7033830000 - H -53.2538830000 -26.0497230000 -15.7447110000 - H -52.5091280000 -25.1531760000 -16.7108580000 - H -42.1230480000 -11.9239890000 -20.7625460000 - H -42.5642530000 -12.9216510000 -19.7128310000 - H -54.8525530000 -7.0160220000 -27.2800660000 - H -55.3918960000 -7.5027310000 -25.9518650000 - H -51.3939370000 -27.5210890000 -18.7226580000 - H -50.9879950000 -28.2140860000 -17.4393580000 - H -48.2837380000 -22.0213740000 -23.0130640000 - H -48.3801800000 -21.4406170000 -24.4078090000 - H -37.9182430000 -22.0777750000 -25.9720320000 - H -36.4540560000 -21.7437490000 -25.7810340000 - H -59.2331840000 -11.4275600000 -25.5831410000 - H -60.3375780000 -10.8690310000 -26.4550670000 - H -42.3568780000 -2.0610960000 -22.4461210000 - H -42.3946690000 -3.3258360000 -23.2773240000 - H -34.3718500000 -14.1382120000 -25.4809160000 - H -33.2901230000 -13.9657680000 -26.5259170000 - H -45.5274690000 -29.9985240000 -20.6162880000 - H -45.3507540000 -31.1148590000 -19.6090820000 - H -44.8746720000 -7.8679500000 -20.0799160000 - H -44.7443230000 -8.8373480000 -18.9244200000 - H -29.1174570000 -11.4379890000 -19.4277270000 - H -30.4789940000 -11.2882830000 -20.0724760000 - H -53.7180140000 -14.8371340000 -23.5552120000 - H -53.3067220000 -14.1415270000 -22.2750300000 - H -57.1649740000 -8.6512480000 -22.2014100000 - H -55.8679120000 -7.9136900000 -21.9454110000 - H -51.7967160000 -12.4148750000 -28.0010810000 - H -51.8072090000 -12.8485720000 -29.4514920000 - H -49.3446220000 -1.2831190000 -29.3425210000 - H -48.1512180000 -0.8035370000 -28.5439710000 - H -43.6018440000 -10.9564930000 -17.3158840000 - H -45.0665800000 -11.2012480000 -17.6100600000 - H -50.3047360000 -26.0258550000 -20.1709430000 - H -51.7903600000 -26.0593110000 -20.4602480000 - H -53.3230580000 -3.8920120000 -22.3745610000 - H -54.0450430000 -3.8356710000 -21.0451030000 - H -45.5230490000 -16.2593110000 -31.6646320000 - H -46.0459160000 -17.6476840000 -31.9661720000 - H -59.2734080000 -8.3055690000 -17.7651300000 - H -59.3028520000 -9.8011690000 -17.9979590000 - H -39.4714860000 -17.7830070000 -29.0115100000 - H -39.3684100000 -18.1065520000 -27.5361830000 - H -46.9943390000 -12.0729690000 -16.1156530000 - H -48.0564330000 -12.3348460000 -15.0691010000 - H -47.5952560000 -6.1833300000 -25.1100040000 - H -48.6780580000 -5.8484640000 -26.1136460000 - H -59.9251200000 -7.0369730000 -14.8437410000 - H -61.4036030000 -7.2750300000 -15.0658020000 - H -47.0973700000 -19.3917550000 -19.2681050000 - H -48.0917610000 -18.4934340000 -18.5637610000 - H -51.6138400000 -12.1437930000 -5.0279730000 - H -50.3413640000 -11.3299980000 -5.1301350000 - H -54.6658900000 -20.5410850000 -24.5404400000 - H -54.4345350000 -19.5090020000 -23.4573080000 - H -55.5860250000 -24.3926700000 -13.4986770000 - H -54.6357910000 -23.9198940000 -14.5782290000 - H -1.1198430000 -13.2372880000 -29.4732950000 - H -0.3601830000 -12.2509950000 -28.6118780000 - H -51.5209970000 -17.2547770000 -30.6872800000 - H -52.9523820000 -16.9520710000 -30.2981790000 - H -45.7347810000 -18.0141610000 -27.6526870000 - H -45.6019650000 -19.2581110000 -26.8001350000 - H -58.8869910000 -2.1027520000 -61.1124430000 - H -59.3465840000 -1.5122790000 -59.7963840000 - H -50.3306560000 -16.9525160000 -1.7058500000 - H -50.4177210000 -15.8620030000 -2.7523180000 - H -47.9932240000 -27.9883940000 -22.5251920000 - H -47.6416940000 -28.8354300000 -21.3206790000 - H -57.3372970000 -11.7801270000 -21.6552280000 - H -58.4242910000 -12.3447080000 -20.7655170000 - H -43.1668670000 -1.6137830000 -31.3692990000 - H -43.0344240000 -1.8380970000 -29.8779780000 - H -46.7856690000 -14.8735190000 -34.0953990000 - H 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H -56.5999670000 -21.1870130000 -12.4422950000 - H -47.9110880000 -7.0714910000 -30.3187040000 - H -48.1442230000 -5.7850690000 -29.5553800000 - H -53.8211800000 -11.4920040000 -6.0928430000 - H -52.7007490000 -11.9727400000 -6.9902960000 - H -52.5889180000 -28.9913400000 -24.2504430000 - H -51.5917710000 -27.8596540000 -24.1205200000 - H -1.4285280000 -11.7203170000 -12.9631780000 - H -2.3788560000 -11.9718150000 -14.1144910000 - H -40.4610380000 -12.8894450000 -22.3342860000 - H -39.2924160000 -12.3292400000 -21.5517330000 - H -52.2513710000 -61.4485180000 -29.0264520000 - H -53.6557920000 -60.8930200000 -28.9219560000 - H -55.4504940000 -13.6764630000 -9.8205210000 - H -54.7485700000 -13.6192920000 -11.1606430000 - H -44.1583590000 -21.1997170000 -18.9310930000 - H -44.7316780000 -21.3478480000 -17.5378030000 - H -40.6413980000 -32.3293600000 -23.0618540000 - H -39.9941650000 -33.4845000000 -23.7957740000 - H -59.8361100000 -58.2952310000 -20.6024890000 - H -58.6138790000 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-8.7983110000 -11.4667120000 - H -55.7729550000 -9.1199690000 -9.9923860000 - H -55.6382240000 -9.0407060000 -13.4320920000 - H -56.1075200000 -8.7031690000 -14.8312790000 - H -60.3190130000 -10.6903380000 -7.0314560000 - H -60.6514060000 -12.1290110000 -6.6973460000 - H -49.8367680000 -6.4990420000 -9.3756750000 - H -49.6024570000 -7.5435500000 -8.3051620000 - H -46.7481360000 -13.0493250000 -11.7708170000 - H -45.9152460000 -11.8850320000 -11.2782630000 - H -59.6766200000 -17.2640720000 -11.8510760000 - H -58.4688940000 -17.3175490000 -10.9397950000 - H -54.5214010000 -10.9617110000 -13.6336190000 - H -53.9185750000 -10.2630050000 -12.4334910000 - H -45.0168190000 -11.7044330000 -5.4250890000 - H -44.6955200000 -10.9098840000 -4.1771500000 - H -50.3297060000 -4.0316720000 -61.6220550000 - H -50.6164120000 -3.0818190000 -62.7655040000 - H -60.1409810000 -15.6021810000 -7.5062460000 - H -59.7840500000 -16.2002390000 -8.8504280000 - H -57.6916040000 -23.9446690000 -11.5742760000 - H 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0.4460120000 - H -48.0819480000 -10.7617320000 -19.6113500000 - H -49.0713540000 -9.7935070000 -18.9985600000 - H -28.8329390000 -7.6447750000 -5.8785060000 - H -29.4395540000 -9.0197450000 -5.6958260000 - H -36.7786040000 -11.5096670000 -25.1432010000 - H -37.9714330000 -12.4309250000 -25.2858120000 - H -38.8072300000 -11.5036180000 -14.8384320000 - H -37.8686440000 -11.8938420000 -15.9603400000 - H -36.9808740000 -22.1059920000 -29.0082130000 - H -36.3930410000 -20.7477590000 -29.3268810000 - H -43.2756280000 -4.6052490000 -20.3276430000 - H -42.0653910000 -4.1858420000 -21.1346870000 - H -41.8250880000 -5.6155430000 -11.0983580000 - H -40.6660330000 -6.0310040000 -11.9791960000 - H -39.0146360000 -5.2837120000 -19.0021020000 - H -38.1917730000 -4.5936880000 -17.9350230000 - H -35.5614690000 -23.6170780000 -5.5239790000 - H -35.7960400000 -24.4178110000 -6.7871890000 - H -37.6200730000 -4.5055030000 -15.1159430000 - H -38.9608780000 -3.8163250000 -14.9774850000 - H -36.7633160000 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-11.4286050000 -12.9473780000 - H -35.3226640000 -14.9104580000 -7.2610480000 - H -35.2534210000 -13.7705510000 -6.2672110000 - H -38.6250470000 -4.5468110000 -12.9088550000 - H -38.2805570000 -5.7816970000 -12.1036970000 - H -51.3363440000 -15.2968360000 -33.6757210000 - H -51.8551740000 -15.4046220000 -32.2575910000 - H -36.9049380000 -1.8203890000 -10.9403810000 - H -36.8969490000 -3.3271540000 -11.0869860000 - H -36.2428410000 -9.2819880000 -19.0812930000 - H -36.9494360000 -9.4749980000 -20.4061950000 - H -54.6722400000 -3.8592340000 -4.8339810000 - H -54.2315360000 -5.1091240000 -4.1022370000 - H -39.2878710000 -8.7659550000 -3.7673730000 - H -38.4268350000 -9.2307910000 -2.6121930000 - H -40.5669720000 -10.2793520000 -2.3995360000 - H -41.0737690000 -11.6895820000 -2.1843530000 - H -48.6184260000 -0.8909150000 -17.7149490000 - H -48.4124180000 -0.9402960000 -16.2159430000 - H -42.1792990000 -14.5601730000 -6.8444550000 - H -41.1280630000 -13.5483030000 -6.4408250000 - H 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-59.2022940000 - H -20.5637530000 -3.9347420000 -57.9998950000 - H -17.7631630000 -49.0354520000 -58.2597210000 - H -17.8744830000 -47.5266730000 -58.2041430000 - H -20.2402740000 -35.8935170000 -62.5505850000 - H -21.1009760000 -34.6525820000 -62.4448990000 - H -26.5457570000 -0.9296530000 -53.8529410000 - H -27.5613240000 0.1010430000 -54.2981220000 - H -22.0986340000 -54.0425050000 -46.0582540000 - H -20.6175510000 -54.1056880000 -46.3653280000 - H -18.6858580000 -60.3377750000 -62.4420660000 - H -18.9921850000 -61.7018070000 -61.8611380000 - H -17.5304300000 -55.8829540000 -31.2332410000 - H -18.2151710000 -54.6474010000 -31.7777000000 - H -25.3609760000 -55.8917620000 -46.7848200000 - H -24.5834370000 -54.8264510000 -46.0415560000 - H -35.3691450000 -51.0783910000 -56.4528650000 - H -34.0076920000 -51.3421350000 -57.0601380000 - H -23.8044140000 -59.7130100000 -59.5967950000 - H -23.2663860000 -59.9069340000 -60.9985140000 - H -13.4002960000 -50.5494730000 -59.0163730000 - H 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-46.8350660000 -44.1157490000 - H -22.8220250000 -56.0958910000 -51.8046540000 - H -21.5423730000 -56.0938780000 -50.9957150000 - H -26.1609700000 -53.5574010000 -59.9975000000 - H -25.6137480000 -54.6639370000 -60.8738680000 - H -29.5388260000 -31.7108620000 -56.9247700000 - H -29.4106910000 -31.4680380000 -55.4359750000 - H -20.3356760000 -58.2710890000 -2.7460190000 - H -20.3004130000 -58.3936330000 -1.2374980000 - H -28.6101060000 -2.9152830000 -26.3135130000 - H -28.9093950000 -2.2614230000 -27.6457250000 - H -17.2992070000 -56.3600330000 -0.8867560000 - H -15.8083310000 -56.3790840000 -0.6244220000 - H -14.9130030000 -1.6164610000 -47.0946350000 - H -14.9941050000 -0.1273170000 -46.8343120000 - H -28.1939490000 -46.6946730000 -47.1322530000 - H -27.5885930000 -46.7475700000 -45.7456600000 - H -26.4702460000 -62.5880300000 -32.0930310000 - H -26.0531120000 -61.1463730000 -31.8942410000 - H -20.2474470000 -48.7540460000 -26.6765160000 - H -21.2219660000 -49.1465070000 -27.7665540000 - H -28.8653530000 -55.1816380000 -51.9188630000 - H -27.8250950000 -54.8077300000 -50.8844780000 - H -20.5153930000 -60.7990250000 -51.4634010000 - H -19.7209520000 -61.5706340000 -50.4312300000 - H -23.0114460000 -49.0350980000 -47.6428840000 - H -22.6011500000 -50.4896290000 -47.5540360000 - H -6.2068900000 -50.0493600000 -52.2147900000 - H -4.7988470000 -50.2193230000 -52.7443420000 - H -26.7004690000 -60.1721780000 -51.5646290000 - H -27.9288310000 -59.3135910000 -51.7787580000 - H -4.3831140000 -53.3948590000 -58.0070740000 - H -2.9509150000 -53.8264180000 -57.7737110000 - H -18.5418740000 -32.6177980000 -60.1821590000 - H -18.8586490000 -32.7602240000 -61.6556800000 - H -20.2777630000 -52.6769090000 -51.7958200000 - H -21.2379900000 -53.0972420000 -52.8881480000 - H -18.3444630000 -56.9304450000 -53.9096370000 - H -18.2934970000 -56.8816660000 -52.3973810000 - H -28.5491620000 -55.3291710000 -53.8817850000 - H -27.5323120000 -55.9527080000 -54.8140480000 - H 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-33.3530050000 -39.3387230000 - H -27.0228770000 -32.4024770000 -38.6241260000 - H -2.7844690000 -46.5148880000 -54.2333300000 - H -3.2885390000 -45.1055330000 -54.0063330000 - H -18.5155390000 -59.6482950000 -53.5217020000 - H -17.3428110000 -60.5474870000 -53.1929770000 - H -24.7486710000 -1.8789190000 -52.1199200000 - H -25.6701340000 -0.8297220000 -51.5351220000 - H -9.2142400000 -55.4767540000 -59.8214300000 - H -8.3974650000 -55.9855860000 -58.6527280000 - H -21.4369840000 -47.8256760000 -51.6161290000 - H -22.5532440000 -48.8419110000 -51.7306990000 - H -25.9744440000 -39.9543950000 -41.8437720000 - H -26.6839420000 -39.2075580000 -40.7343830000 - H -20.5210960000 -59.4318310000 -46.8269160000 - H -19.9085340000 -60.0357520000 -45.5811460000 - H -31.2098380000 -54.9760870000 -49.8496970000 - H -31.5072320000 -54.6847200000 -48.3941710000 - H -23.6607590000 -59.9198600000 -57.5956320000 - H -23.9892520000 -59.7345000000 -56.1294710000 - H -25.1649680000 -58.2163810000 -31.8153110000 - H -26.4393700000 -58.5752720000 -31.0811500000 - H -15.0926570000 -57.1961870000 -52.1606970000 - H -14.9192070000 -55.7628410000 -52.6160290000 - H -22.9248970000 -53.4436740000 -44.2655840000 - H -22.6457750000 -54.9047990000 -43.9843410000 - H -61.0116580000 -50.6282000000 -57.8934460000 - H -59.7143530000 -51.0707710000 -58.5361160000 - H -31.3834170000 -55.0292330000 -57.4644040000 - H -31.8733300000 -56.3753460000 -56.9746490000 - H -19.7581740000 -55.1092710000 -53.5720850000 - H -21.1586280000 -55.5671940000 -53.2243320000 - H -28.7727700000 -48.1424000000 -48.4700250000 - H -27.3105710000 -48.5333050000 -48.4374180000 - H -16.0762250000 -3.3078840000 -58.3650310000 - H -15.6301330000 -1.9462350000 -58.8537120000 - H -16.0835430000 -56.8993500000 -57.1477430000 - H -17.3488750000 -56.0833160000 -56.9898870000 - H -31.5735190000 -31.8031140000 -55.9260410000 - H -32.9587330000 -32.0485470000 -55.3667220000 - H -16.8933400000 -43.5160310000 -57.6031090000 - H -17.4372150000 -44.9283370000 -57.6416860000 - H -18.6100310000 -53.4899260000 -49.6257040000 - H -19.3331960000 -52.9200200000 -48.4239820000 - H -22.9661660000 -48.0806890000 -49.5281290000 - H -23.4243370000 -47.1401260000 -48.4339090000 - H -59.5856740000 -62.1337030000 -60.5472650000 - H -59.2575330000 -60.6903860000 -60.8651520000 - H -21.8436840000 -36.9470150000 -61.4654440000 - H -22.9886120000 -37.8033720000 -60.9677640000 - H -24.2392390000 -54.5670930000 -50.3987110000 - H -24.9492780000 -55.8401340000 -50.8074990000 - H -28.0897010000 -54.4164460000 -48.3613230000 - H -29.1049330000 -55.3805340000 -48.9372850000 - H -24.0723290000 -33.6756280000 -57.1943280000 - H -23.5799040000 -34.9168770000 -56.4810850000 - H -19.5041540000 -47.0213990000 -1.5782900000 - H -20.9536280000 -47.2030540000 -1.1808950000 - H -26.1239450000 -47.6878310000 -61.6775230000 - H -24.9718480000 -48.3681950000 -60.9692350000 - H -22.1571610000 -52.3483180000 -48.4897550000 - H -23.6650980000 -52.2302740000 -48.5536990000 - H -19.8263590000 -56.3029920000 -62.9621540000 - H -20.6997030000 -56.7206050000 -61.7982100000 - H -25.8481010000 -49.2408210000 -50.6436480000 - H -25.2896180000 -48.6357490000 -49.3732620000 - H -11.0894690000 -31.6168030000 -59.0702830000 - H -11.6300730000 -31.0018290000 -57.7969220000 - H -34.4532150000 -1.3791220000 -28.2265050000 - H -35.4525520000 -0.5239950000 -28.9761580000 - H -25.1008150000 -34.6413450000 -62.1293710000 - H -24.9316530000 -36.0448430000 -61.5876420000 - H -28.0869040000 -45.2490860000 -49.1435350000 - H -28.7376090000 -46.2618750000 -50.0615430000 - H -24.0206870000 -3.9826230000 -50.0280230000 - H -23.0687650000 -2.9279090000 -50.5508230000 - H -28.2952630000 -61.0726490000 -32.9751990000 - H -28.8934330000 -60.0947760000 -31.9863350000 - H -31.8856270000 -58.9475680000 -45.9892520000 - H -31.7578170000 -58.4821920000 -47.4241690000 - H -24.4105640000 -42.1051590000 -52.3301730000 - H -23.4572370000 -41.5037770000 -53.3408180000 - H -31.6465630000 -48.8425250000 -51.6223740000 - H -31.0550420000 -48.8191920000 -53.0157340000 - H -21.6336640000 -0.6968530000 -56.1535420000 - H -21.5503320000 -1.5736770000 -57.3848540000 - H -20.9318500000 -55.4074830000 -43.7185710000 - H -20.2412920000 -56.1389760000 -44.8499170000 - H -17.2353980000 -58.6612730000 -62.4454890000 - H -18.5145180000 -58.2577750000 -61.7433940000 - H -20.9661500000 -56.8988300000 -57.3415700000 - H -21.0590460000 -55.3892680000 -57.4085470000 - H -17.6176470000 -41.3818400000 -55.6758660000 - H -16.8075640000 -41.2455230000 -56.9475090000 - H -18.8752510000 -57.0941680000 -49.6941660000 - H -19.6995650000 -57.9351840000 -50.6455290000 - H -15.6072960000 -53.0951400000 -54.9882730000 - H -15.7505030000 -53.8786630000 -56.2757040000 - H -26.8498810000 -42.0052830000 -45.4428670000 - H -27.5900640000 -43.2626500000 -45.0390680000 - H -32.2077360000 -41.5808450000 -46.7916530000 - H -33.2017620000 -40.9215870000 -45.8593520000 - H 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-42.5414910000 - H -20.2728930000 -58.1562010000 -44.5153030000 - H -20.1301120000 -59.1893240000 -43.4179570000 - H -30.7959890000 -54.9572390000 -37.6579750000 - H -32.2148350000 -55.4852210000 -37.6558840000 - H -17.3669350000 -61.1619360000 -57.7115850000 - H -17.6675940000 -62.6353170000 -57.5365120000 - H -28.4324250000 -52.2629980000 -48.3869660000 - H -27.8745800000 -52.1208340000 -46.9867900000 - H 0.1071510000 -54.3917530000 -37.4490430000 - H -0.9250120000 -55.4402770000 -37.0924890000 - H -27.0936570000 -49.7337760000 -34.9486410000 - H -27.3219420000 -49.4998320000 -36.4268330000 - H -27.3283750000 -51.1065780000 -41.9047180000 - H -28.2289880000 -49.8928510000 -41.9922240000 - H -21.2555120000 -53.1185790000 -43.2886470000 - H -19.9531910000 -53.5371300000 -42.6400560000 - H -29.1768030000 -59.7629850000 -40.7478680000 - H -29.8120150000 -60.2476710000 -39.4619910000 - H -26.2226610000 -55.7647100000 -36.7680340000 - H -26.9806120000 -56.6608940000 -37.7242040000 - H 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-38.8021530000 - H -17.8405130000 -46.0822170000 -38.0419880000 - H -9.8114590000 -34.0603290000 -39.1025610000 - H -10.2126630000 -34.4782780000 -40.5012210000 - H -21.3932800000 -37.2131210000 -36.9781200000 - H -22.2100510000 -35.9384740000 -36.9706990000 - H -29.5677900000 -33.6193730000 -41.3125990000 - H -29.7642150000 -33.6443330000 -42.8134950000 - H -15.0957180000 -35.9668630000 -36.7461560000 - H -13.8984910000 -35.9630760000 -37.6727250000 - H -14.2346380000 -44.4258130000 -52.6668250000 - H -14.0452520000 -43.2700780000 -53.6261500000 - H -28.0428600000 -56.0444510000 -40.6295760000 - H -29.3043390000 -56.8801620000 -40.6759900000 - H -33.3791950000 -42.1928820000 -37.3827240000 - H -34.7923610000 -41.6540700000 -37.3153400000 - H -29.8434370000 -59.8125390000 -44.7509930000 - H -30.7281560000 -58.9102880000 -43.9172600000 - H -24.3895650000 -37.4551260000 -38.6517240000 - H -24.1564150000 -38.5161680000 -39.7061080000 - H -27.9140780000 -37.6457120000 -49.1179590000 - H 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-43.5751980000 - H -34.0247240000 -46.1576150000 -36.4946610000 - H -33.7782140000 -44.8266030000 -37.1725510000 - H -16.9323550000 -48.8256760000 -46.0325220000 - H -17.8671600000 -48.8178990000 -47.2233090000 - H -10.8095920000 -39.7229290000 -59.6613990000 - H -10.9677950000 -39.2795640000 -58.2225470000 - H -4.1101030000 -33.9466370000 -34.9564550000 - H -3.7090830000 -34.7444670000 -36.1789710000 - H -1.1528050000 -51.8778050000 -55.7888150000 - H -1.5735870000 -52.8021640000 -54.6661400000 - H -25.5042840000 -63.2825410000 -45.7016260000 - H -24.7054150000 -62.8381390000 -46.9083620000 - H -25.1511060000 -32.2905380000 -45.7677690000 - H -25.5481450000 -33.2481470000 -46.8710550000 - H -22.9907320000 -51.3358640000 -40.7548760000 - H -22.0047610000 -52.1060820000 -39.9025150000 - H -22.7766310000 -33.5436150000 -46.9420040000 - H -21.9202670000 -32.8247480000 -47.9626730000 - H -25.2216980000 -45.8678170000 -34.2336660000 - H -26.5677890000 -46.2870490000 -33.6821410000 - H 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-39.7522480000 -33.1333590000 - H -21.6625850000 -38.3339150000 -32.9107450000 - H -26.2548650000 -39.5383680000 -49.3789430000 - H -24.8702050000 -39.9995780000 -49.7813070000 - H -6.5166240000 -47.7878170000 -56.4033850000 - H -7.4074300000 -48.9298190000 -56.8440580000 - H -32.0599390000 -34.1388810000 -58.9351050000 - H -31.9453320000 -33.1226710000 -57.8188270000 - H -18.4264690000 -39.3523330000 -45.0608010000 - H -19.8159790000 -39.3115940000 -44.4612190000 - H -22.1224560000 -37.5577460000 -45.7093920000 - H -21.8251750000 -38.5632140000 -44.6173510000 - H -27.8223050000 -41.4325470000 -34.7217580000 - H -28.6980920000 -41.5277760000 -33.4905700000 - H -30.2041820000 -4.7431110000 -37.0863440000 - H -30.3746200000 -3.7754240000 -35.9346380000 - H -27.0870900000 -43.6612090000 -35.8161990000 - H -26.2669990000 -44.8707080000 -35.4206500000 - H -11.8118990000 -45.5037310000 -33.6398700000 - H -11.0432180000 -46.3511540000 -34.6312830000 - H -30.2622840000 -40.9461180000 -44.5481770000 - H -29.7480030000 -40.1131840000 -43.3933480000 - H -19.2326950000 -44.7808100000 -36.5899530000 - H -19.6076930000 -43.4390620000 -35.9975150000 - H -4.3853730000 -34.9409630000 -38.0993360000 - H -3.0127550000 -34.3095830000 -38.1951100000 - H -25.0084130000 -32.6886580000 -39.4645480000 - H -24.1941770000 -33.3355380000 -40.5647580000 - H -30.1053270000 -53.2944740000 -32.9697390000 - H -29.8678520000 -51.7997810000 -32.9323800000 - H -17.7539720000 -36.1016400000 -34.9403920000 - H -18.0588470000 -37.5067130000 -34.4663500000 - H -23.4140080000 -41.3768430000 -35.8497700000 - H -22.0598100000 -40.8808850000 -36.3102770000 - H -13.4788880000 -39.1578740000 -45.4123770000 - H -13.0832810000 -39.7183940000 -46.7618990000 - H -19.5620040000 -45.7070440000 -44.9689470000 - H -18.8584340000 -44.3719840000 -44.8485350000 - H -20.9927600000 -33.2866440000 -34.9366860000 - H -21.3120840000 -33.5783840000 -33.4858870000 - H -8.2416300000 -46.3199830000 -30.8807120000 - H 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-54.8711130000 -58.5737360000 - H -13.3392540000 -58.9497800000 -30.9434540000 - H -14.0609050000 -60.2666090000 -30.7508970000 - H -1.9293550000 -49.1563340000 -58.7466620000 - H -2.3022230000 -48.8988290000 -57.3021700000 - H -8.5028880000 -53.6072610000 -55.3171620000 - H -8.6989040000 -53.8872820000 -53.8423530000 - H -2.3746770000 -33.5560090000 -56.2054890000 - H -1.5175330000 -34.5220170000 -56.9954430000 - H -6.2046620000 -49.9895940000 -60.1140930000 - H -5.8181410000 -51.4533050000 -60.1210830000 - H -2.7963000000 -38.9378700000 -52.2669650000 - H -3.8043060000 -38.9504470000 -53.3964170000 - H -4.0411270000 -56.0613030000 -53.2872470000 - H -3.0272900000 -54.9466500000 -53.1403470000 - H -7.8573260000 -60.8506310000 -52.6326100000 - H -6.9787460000 -60.1439130000 -53.6428290000 - H -9.4492710000 -47.9188560000 -59.9771250000 - H -8.7718770000 -49.0036090000 -59.1669750000 - H -15.2802720000 -48.2720010000 -51.8657490000 - H -16.4176990000 -47.7260990000 -51.0290020000 - H 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-52.0879380000 - H -14.3437740000 -50.2073280000 -51.4163920000 - H -17.8619280000 -52.8634870000 -56.1500080000 - H -18.4496730000 -53.8064380000 -57.1782570000 - H -18.3020180000 -56.4714920000 -47.8378030000 - H -17.7662100000 -57.8599580000 -47.5603720000 - H -4.6593800000 -48.8257750000 -42.6394410000 - H -4.6335270000 -48.0593270000 -41.3341510000 - H -4.5875970000 -38.9793070000 -41.3052990000 - H -6.0411540000 -39.1404090000 -40.9140000000 - H -7.1760570000 -0.1066990000 -56.2552070000 - H -7.7424710000 -1.5011420000 -56.4183000000 - H -14.2053160000 -29.1126010000 -28.4665840000 - H -15.3724320000 -28.2785600000 -28.9504330000 - H -6.8723920000 -56.1296180000 -56.6626610000 - H -5.9901580000 -54.9885860000 -56.2026550000 - H -9.7672420000 -2.7048090000 -59.8028040000 - H -8.4330740000 -3.3931000000 -59.9981150000 - H -2.1145810000 -46.8402060000 -61.7146360000 - H -0.9771360000 -46.7894440000 -60.7168700000 - H -27.9663970000 -56.8994990000 -46.5908440000 - H -28.7429010000 -57.8548760000 -45.7098260000 - H -9.6589990000 -52.0493300000 -35.7975490000 - H -9.5123840000 -52.6085160000 -34.3983670000 - H -5.1183060000 -59.7191750000 -52.5559470000 - H -4.6380110000 -59.7980180000 -53.9894730000 - H -3.9781300000 -42.7387810000 -60.2228390000 - H -4.1479530000 -41.9573160000 -61.5082840000 - H -11.6310360000 -56.7608460000 -51.0296780000 - H -11.4303550000 -55.6932290000 -49.9752510000 - H -7.0159200000 -56.8534910000 -52.0834920000 - H -6.8400500000 -55.6772020000 -51.1468450000 - H -3.3453160000 -55.9413710000 -50.8347590000 - H -4.5065390000 -55.6707850000 -49.9018930000 - H -13.1208360000 -52.9731280000 -58.7279250000 - H -11.6586360000 -53.2227310000 -58.4253290000 - H -14.6607330000 -61.5454370000 -50.6344180000 - H -15.7107340000 -62.3112250000 -51.4109250000 - H -11.6458270000 -54.6666690000 -3.3542560000 - H -12.6026770000 -55.7366680000 -3.8353350000 - H -10.7971910000 -51.1428070000 -51.8671130000 - H -10.8320880000 -52.5813160000 -52.3376140000 - 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-33.7631430000 - H -6.5305860000 -60.4459160000 -34.3548250000 - H -10.2447410000 -1.0890280000 -52.3131410000 - H -10.9609580000 -2.2284580000 -51.6198670000 - H -10.1539590000 -58.1913070000 -45.3523180000 - H -11.0073640000 -58.1481200000 -44.1026260000 - H -2.6738660000 -49.3523810000 -48.9793270000 - H -3.3924260000 -48.0453680000 -49.2387150000 - H -19.1981540000 -55.7317090000 -57.9861650000 - H -18.0717410000 -55.4587960000 -58.9601300000 - H -23.1868460000 -55.9415230000 -36.0178520000 - H -23.3887860000 -54.4568910000 -36.2346070000 - H -4.8171560000 -30.5972860000 -48.9356820000 - H -5.3320100000 -30.5612870000 -50.3588910000 - H -5.3634960000 -44.4282340000 -51.7784010000 - H -5.7571030000 -45.7535000000 -51.1614430000 - H -16.0378700000 -50.1251110000 -36.3446440000 - H -16.6611210000 -51.3368360000 -35.6849660000 - H -6.7916110000 -41.2225890000 -51.5998640000 - H -5.8926230000 -40.0361540000 -51.3240210000 - H -4.0738330000 -53.1372050000 -53.6847340000 - H -2.8743610000 -52.3236040000 -53.2474500000 - H -14.8283350000 -52.3615910000 -52.2067640000 - H -13.8728640000 -52.4597310000 -51.0365760000 - H -12.3796900000 -54.7599080000 -51.9693210000 - H -13.2302760000 -54.2695970000 -53.1217070000 - H -4.3147900000 -61.7706360000 -58.1163860000 - H -3.9676640000 -60.2989340000 -58.0422850000 - H -9.3888770000 -48.9066370000 -50.9581470000 - H -9.2966640000 -47.6897610000 -51.8540290000 - H -32.2967020000 -53.6213750000 -46.5005830000 - H -32.3020280000 -52.4889270000 -47.5052860000 - H -15.2586940000 -34.4959280000 -57.0530180000 - H -13.9862170000 -33.8661930000 -57.5785020000 - H -13.9626250000 -58.1815140000 -54.6649750000 - H -13.4942100000 -57.4058740000 -53.4521830000 - H -62.8087490000 -52.0977580000 -58.8232900000 - H -62.7645590000 -50.8202850000 -59.6344650000 - H -7.1954450000 -57.4513550000 -43.2164210000 - H -6.0583050000 -56.7328340000 -43.9110680000 - H -2.4909970000 -61.4927550000 -53.2577600000 - H -1.3476010000 -60.6339820000 -52.7607200000 - H -9.5124140000 -47.0746450000 -62.1049540000 - H -9.8104230000 -45.7662910000 -62.8058810000 - H -16.5494660000 -32.5213100000 -3.0097120000 - H -17.6368500000 -33.5612380000 -2.8422530000 - H -6.5305720000 -43.7164170000 -49.5173720000 - H -6.2421820000 -42.2372070000 -49.3736170000 - H -3.4949180000 -47.1162150000 -47.1136650000 - H -3.3887210000 -46.1779910000 -48.2970310000 - H -7.7262190000 -46.0468060000 -40.0593320000 - H -7.0339980000 -47.3612290000 -39.7677540000 - H -12.7808630000 -33.6315480000 -1.8470100000 - H -12.3321500000 -32.5381150000 -2.7930310000 - H -3.1762040000 -29.7560080000 -54.2190990000 - H -2.6677700000 -29.9416340000 -55.6329360000 - H -3.0631760000 -51.1579420000 -56.9356910000 - H -1.7873190000 -51.2651430000 -57.7435230000 - H -1.7522270000 -50.2277410000 -46.4757900000 - H -1.3321910000 -50.8166720000 -47.8056860000 - H -12.3594590000 -39.1367810000 -0.9094140000 - H -13.7213590000 -39.0837260000 -0.2503920000 - H -9.8203840000 -47.4191910000 -54.3124490000 - H -8.7726700000 -48.5081740000 -54.2213020000 - H -15.2831680000 -47.8514500000 -36.4044250000 - H -16.0591110000 -48.2622540000 -35.1711180000 - H -2.9925880000 -60.8457940000 -51.0232940000 - H -4.0651370000 -60.0302210000 -50.3330940000 - H -7.4044160000 -49.8234560000 -35.7613690000 - H -6.5526700000 -49.4955930000 -36.9692310000 - H -0.1759120000 -56.4593590000 -48.6420400000 - H -1.3130610000 -56.1932640000 -49.6053580000 - H -12.2790390000 -48.7331500000 -59.8360350000 - H -12.7288490000 -48.4605800000 -58.4164330000 - H -13.6340570000 -61.0933470000 -53.0154530000 - H -13.2614030000 -59.8215850000 -53.7473310000 - H -4.2898100000 -58.2738880000 -57.8463410000 - H -4.4787160000 -57.0208140000 -57.0180800000 - H -14.0257600000 -48.5380580000 -56.7244330000 - H -13.9123960000 -47.0445650000 -56.5041600000 - H -5.8638090000 -58.5908260000 -50.4142800000 - H -4.5118110000 -57.9166190000 -50.5114510000 - H -17.2468760000 -59.4825620000 -37.9263160000 - 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-33.9842840000 - H -20.4462790000 -57.5333070000 -47.6413060000 - H -21.9150760000 -57.5689950000 -48.0063490000 - H -10.9162840000 -61.1560080000 -37.5262920000 - H -9.5806670000 -60.4546960000 -37.6535030000 - H -58.2702630000 -58.9949280000 -46.4566600000 - H -57.0784380000 -58.1712360000 -46.8959570000 - H -21.2214360000 -56.0566770000 -38.5344890000 - H -21.0750580000 -55.9725950000 -40.0389490000 - H -7.1489420000 -53.1566410000 -43.0565760000 - H -6.2243810000 -52.4097650000 -42.1188880000 - H -11.5393800000 -57.7909130000 -58.6501690000 - H -11.0488600000 -56.9107320000 -59.7800210000 - H -2.4684490000 -41.3623630000 -51.4113810000 - H -2.3841320000 -41.0312390000 -52.8862170000 - H -33.1442720000 -34.7577810000 -45.0633750000 - H -34.5846850000 -35.2234970000 -45.0780170000 - H -13.5969470000 -38.5781250000 -53.2590750000 - H -13.4030610000 -39.9309780000 -53.9103000000 - H -7.6054130000 -37.3950740000 -55.5367250000 - H -7.2866130000 -38.8018060000 -55.9964720000 - H 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- H -14.9966310000 -41.6955310000 -55.3517550000 - H -2.1283390000 -59.2002350000 -43.9258750000 - H -3.4966830000 -59.4289490000 -44.5318610000 - H -15.3159470000 -30.1284340000 -7.3473960000 - H -14.5102380000 -28.8570990000 -7.5099830000 - H -9.9268020000 -37.2687870000 -50.9197080000 - H -10.3111800000 -35.9095780000 -51.4644100000 - H -10.7153340000 -40.6879990000 -50.9728730000 - H -11.1115870000 -41.3198450000 -52.2903130000 - H -0.9794400000 -32.7233960000 -3.6628840000 - H -2.4238750000 -33.0785310000 -3.9446340000 - H -16.5446330000 -33.1485350000 -0.9326510000 - H -16.9473880000 -33.5100320000 0.4812100000 - H -14.6710500000 -54.1678990000 -46.0249400000 - H -14.0685450000 -53.4055340000 -47.1858380000 - H -26.1573180000 -41.8413430000 -48.2812350000 - H -27.0173310000 -43.0001290000 -48.7389330000 - H -4.3488570000 -41.4938870000 -57.4859810000 - H -4.8499770000 -41.0673770000 -56.1225800000 - H -16.0533810000 -59.5238770000 -54.3532560000 - H -15.2233270000 -59.9683820000 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-44.1453880000 - H -1.1121250000 -36.3942000000 -45.4097790000 - H -2.3734180000 -40.6185980000 -43.3764540000 - H -2.8933440000 -39.3759630000 -44.0674170000 - H -7.4835810000 -34.0984640000 -58.6772390000 - H -7.1976700000 -33.6113360000 -60.0818230000 - H -6.5731000000 -2.7046780000 -39.4277140000 - H -7.3047240000 -1.5256850000 -40.0331870000 - H -9.4779970000 -33.7352340000 -57.5539000000 - H -10.0429410000 -33.6244290000 -56.1537370000 - H 0.3650740000 -38.0672130000 -50.9827490000 - H -1.1210970000 -38.1807830000 -50.7176210000 - H -10.0167880000 -55.4292180000 -32.9997170000 - H -10.3510510000 -56.1034790000 -31.6861210000 - H -3.3377040000 -45.6773500000 -32.7367270000 - H -2.9803750000 -44.2201150000 -32.5350420000 - H -3.4654990000 -40.3409480000 -33.7232700000 - H -4.6696040000 -40.7345080000 -34.5522080000 - H -9.8884060000 -33.1753220000 -34.9687890000 - H -10.2806560000 -32.2450450000 -36.0968940000 - H -4.4952960000 -47.4888150000 -52.1250850000 - H -5.6499680000 -47.2623230000 -53.0776230000 - H -11.7564190000 -32.8631710000 -33.5972720000 - H -12.9331150000 -33.1851630000 -32.7008330000 - H -0.3472340000 -29.2633410000 -44.3692160000 - H 0.1298510000 -30.2125280000 -45.4477930000 - H -12.0940920000 -33.3940230000 -47.6437210000 - H -13.5443560000 -33.2650520000 -48.0584450000 - H -6.5335260000 -47.7312380000 -28.2434870000 - H -7.7457850000 -47.4815920000 -29.1152670000 - H -6.4943290000 -31.7225540000 -42.6078230000 - H -6.8040860000 -31.8367020000 -44.0852930000 - H -8.9071660000 -52.6736310000 -44.1926550000 - H -8.8162120000 -54.1456380000 -43.8508690000 - H -8.5742500000 -42.4726670000 -35.1072920000 - H -7.5664810000 -41.3544000000 -34.9467460000 - H -8.4039750000 -45.0982350000 -28.1533960000 - H -7.2878020000 -45.2891800000 -29.1581810000 - H -8.4105150000 -36.8320200000 -37.7847660000 - H -8.8710590000 -35.9301300000 -38.9101050000 - H -2.5360860000 -29.7294220000 -39.6710900000 - H -2.8953140000 -29.6855420000 -41.1410980000 - H 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-54.5033910000 -14.5668330000 - H -28.4820720000 -49.9865000000 -2.4233330000 - H -27.7530770000 -51.2682050000 -2.0802680000 - H -22.9716380000 -43.8395700000 -29.8512070000 - H -21.5251860000 -44.2083170000 -29.5988210000 - H -30.5235780000 -37.7790360000 -31.2667210000 - H -29.1474330000 -38.0319070000 -31.8448010000 - H -33.3330020000 -45.4259690000 -6.7751750000 - H -32.7501150000 -46.1077090000 -5.5555980000 - H -27.5529290000 -54.8653310000 -27.2642750000 - H -27.4620840000 -55.7524250000 -28.4876750000 - H -32.1420600000 -38.0521590000 -22.1804250000 - H -32.5955360000 -39.1036630000 -21.1901760000 - H -12.8738750000 -39.6688100000 -18.7015300000 - H -11.6790530000 -39.4896180000 -17.7892870000 - H -28.3717010000 -58.7705700000 -19.5488420000 - H -27.6822610000 -59.7953030000 -18.6733480000 - H -24.8541800000 -33.0987580000 -28.7443300000 - H -25.0100020000 -33.2241110000 -30.2449640000 - H -23.2999850000 -40.6871130000 -26.4423870000 - H -24.0229910000 -39.9032530000 -25.3678080000 - H -25.5022770000 -43.1042660000 -28.4528820000 - H -25.8604490000 -43.9292760000 -27.2351110000 - H -25.7883510000 -42.4443940000 -20.0095460000 - H -26.1129370000 -41.0166860000 -20.3944980000 - H -22.0587050000 -47.3560560000 -31.7087900000 - H -20.9837440000 -47.0267440000 -32.7226480000 - H -21.9774500000 -33.9115830000 -26.9515760000 - H -21.6474840000 -35.2479250000 -26.3213300000 - H -26.0430440000 -44.9669640000 -29.0347440000 - H -26.6585160000 -46.3429990000 -29.1748010000 - H -19.5615340000 -61.6428930000 -11.9158550000 - H -19.6647160000 -61.6427090000 -10.4054750000 - H -22.6539390000 -32.7507350000 -20.6775700000 - H -24.0264030000 -33.1888180000 -21.1426740000 - H -29.8410310000 -45.3164130000 -34.8040830000 - H -31.0542440000 -45.9334460000 -35.4668660000 - H -17.8364780000 -34.8192970000 -15.1104750000 - H -17.6160450000 -35.9601310000 -14.1400110000 - H -3.3380260000 -28.2854810000 -28.0268820000 - H -4.2728750000 -28.0327930000 -26.8632240000 - H 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-23.4252020000 - H -27.9823240000 -31.8419290000 -22.9084830000 - H -17.6722510000 -45.5180230000 -28.4370480000 - H -16.3837320000 -45.0852220000 -29.1036040000 - H -23.2201900000 -42.1703370000 -18.8501440000 - H -22.2967930000 -42.2464090000 -20.0474100000 - H -12.8505560000 -50.3546650000 -34.6237220000 - H -13.4543750000 -48.9665410000 -34.6035030000 - H -19.0836360000 -40.0445970000 -11.4770160000 - H -18.6674710000 -41.4721340000 -11.1926930000 - H -26.2656400000 -33.4506700000 -22.0799250000 - H -26.8850160000 -34.2802800000 -20.9753820000 - H -30.2915800000 -42.4969610000 -13.3927610000 - H -29.5920850000 -41.9829620000 -14.6330860000 - H -30.3707370000 -46.0670300000 -27.7682920000 - H -29.0621450000 -46.4151190000 -28.4452830000 - H -19.0676210000 -43.1419370000 -1.9232980000 - H -19.0624070000 -44.5359770000 -1.3329430000 - H -29.3929480000 -44.4316420000 -21.9937640000 - H -28.7980580000 -45.6366440000 -21.2966470000 - H -23.7151530000 -55.7205470000 -20.8585590000 - H 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-46.2446150000 -26.4944370000 - H -17.3829890000 -41.4036390000 -17.4154310000 - H -18.6268020000 -41.7138890000 -18.2207680000 - H -19.6949730000 -37.6568950000 -8.8562670000 - H -21.0429000000 -38.2551960000 -8.5141810000 - H -59.9946230000 -43.8707030000 -20.0545030000 - H -60.4257100000 -42.5443630000 -20.6434700000 - H -24.9055490000 -37.2536280000 -32.4067660000 - H -25.4999650000 -37.2373150000 -31.0145380000 - H -19.9476500000 -36.8945550000 -20.1282560000 - H -18.7854240000 -37.0198170000 -19.1662610000 - H -15.7627710000 -41.1890210000 -2.9552710000 - H -17.1734670000 -40.7471280000 -2.6288310000 - H -30.9057160000 -36.9437270000 -23.6951110000 - H -29.7868910000 -37.5560120000 -22.8794920000 - H -34.4431830000 -45.9319750000 -16.0168350000 - H -34.5347490000 -46.7273730000 -14.7319800000 - H -20.8263420000 -46.3198720000 -10.7212830000 - H -20.5278860000 -45.0200630000 -11.4377450000 - H -26.0285250000 -44.9844810000 -24.8598440000 - H -24.6618600000 -44.3874550000 -25.1200040000 - H -23.1852900000 -45.2476940000 -17.7694490000 - H -22.3447590000 -45.3984440000 -16.5193790000 - H -28.3550610000 -40.7655080000 -3.4440470000 - H -26.9788650000 -40.2791200000 -3.8458030000 - H -22.5400450000 -43.2402200000 -24.9107260000 - H -22.4036050000 -44.7079740000 -24.5657930000 - H -15.8471850000 -39.6494440000 -18.3590940000 - H -16.8542900000 -38.7058850000 -18.9814520000 - H -34.7284180000 -39.6980280000 -23.9733700000 - H -34.2727290000 -38.7272650000 -22.9047900000 - H -30.6259800000 -43.0511710000 -26.6457030000 - H -32.1106460000 -43.2144020000 -26.3986850000 - H -26.6044730000 -40.8162570000 -23.2059820000 - H -27.7550180000 -40.5552780000 -22.2572830000 - H -27.1930720000 -38.4051720000 -22.5951680000 - H -27.7704740000 -38.3777080000 -23.9943640000 - H -16.3657850000 -38.0435680000 -27.4293010000 - H -15.4658260000 -38.7632830000 -26.4474760000 - H -18.4542060000 -32.3785700000 -21.4237590000 - H -17.9897010000 -32.9938820000 -20.1208690000 - H 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-40.8346950000 -33.1167040000 - H -30.8055900000 -39.3212120000 -33.0910040000 - H -26.1015610000 -43.2306300000 -22.2283010000 - H -26.9844880000 -44.2449460000 -21.5329590000 - H -23.4937450000 -41.7183570000 -29.0060720000 - H -24.3148910000 -41.2510820000 -30.1889790000 - H -34.0485450000 -36.2113250000 -16.0016960000 - H -34.0749500000 -35.4626240000 -17.3172360000 - H -12.9828880000 -43.2692860000 -26.5000140000 - H -11.9752580000 -43.6976800000 -27.5455070000 - H -6.8789260000 -33.1871450000 -26.2056240000 - H -5.7411980000 -32.3758350000 -26.7880720000 - H -11.5536040000 -38.7090610000 -28.8869280000 - H -12.7193690000 -39.6718180000 -28.8095460000 - H -31.6020220000 -36.0012300000 -18.1727740000 - H -32.4815400000 -35.5369810000 -19.3141840000 - H -19.8961400000 -41.5012560000 -8.8171340000 - H -20.0603890000 -40.0700770000 -8.3516840000 - H -31.6978280000 -39.7044110000 -35.2335840000 - H -30.6260320000 -38.9624350000 -36.0034020000 - H -34.6855600000 -37.0761390000 -22.4202430000 - H -35.5584870000 -37.0383740000 -21.1839310000 - H -20.1054760000 -38.3606220000 -28.7071250000 - H -21.3017390000 -38.6122920000 -27.8140890000 - H -33.9996640000 -35.6042640000 -26.2601310000 - H -34.8045320000 -36.8859290000 -26.2977570000 - H -21.8983950000 -38.8482340000 -17.5524200000 - H -21.1867670000 -38.3291350000 -18.7836860000 - H -19.1016320000 -38.8889470000 -20.6773080000 - H -18.6378460000 -40.2420400000 -20.1813880000 - H -25.4465900000 -41.3773800000 -25.4399050000 - H -26.1033580000 -42.6934880000 -25.0815600000 - H -23.3397710000 -29.5562960000 -18.2284510000 - H -22.8878580000 -30.9839280000 -18.4510220000 - H -16.5152670000 -39.8540430000 -24.6071030000 - H -15.1317910000 -40.3941210000 -24.3134980000 - H -13.4723590000 -35.5287980000 -30.2007440000 - H -13.3578940000 -37.0357670000 -30.2892700000 - H -22.6562150000 -45.8227940000 -30.4340510000 - H -23.9888250000 -46.5411250000 -30.4272610000 - H -27.5938420000 -38.4251220000 -28.5279350000 - H 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-50.3698430000 -19.3119150000 - H -23.1962890000 -37.5179390000 -28.2746610000 - H -23.2886950000 -38.3009790000 -26.9822960000 - H -22.6573420000 -40.3763910000 -2.5901970000 - H -23.7016630000 -40.7494540000 -1.5596080000 - H -15.5669290000 -60.4536500000 -21.4040620000 - H -16.9541240000 -61.0214720000 -21.6165770000 - H -23.1416940000 -46.4172990000 -14.7527080000 - H -23.7094290000 -45.0412500000 -14.4769110000 - H -10.3563600000 -39.7225030000 -20.8500570000 - H -10.5833700000 -40.3750780000 -19.5030200000 - H -34.1532290000 -34.4154860000 -29.5530120000 - H -33.3403790000 -34.0380480000 -28.3328850000 - H -30.6939100000 -49.5886580000 -13.5859960000 - H -29.4009000000 -49.2135380000 -12.8936770000 - H -16.7812590000 -47.3030510000 -18.5330960000 - H -15.5692340000 -46.7080390000 -17.8483690000 - H -58.6114140000 -59.7687930000 -27.6042720000 - H -57.2816870000 -59.1604110000 -27.9961810000 - H -31.7989370000 -29.6756700000 -27.8172720000 - H -33.0872540000 -29.1909390000 -28.4474860000 - H -19.2654860000 -60.4425240000 -26.0088220000 - H -19.4549350000 -59.6919090000 -24.7078290000 - H -62.7199550000 -43.3440490000 -0.4959190000 - H -61.7252560000 -43.2491960000 -1.6332290000 - H -18.2200160000 -43.5712270000 -5.9644860000 - H -17.7154640000 -43.5962500000 -7.3916150000 - H -35.1612170000 -34.6232850000 -20.5998730000 - H -35.9279820000 -33.4106210000 -20.1167430000 - H -25.7914890000 -32.7704400000 -16.7015470000 - H -25.0845570000 -33.9603970000 -17.3148530000 - H -16.0107850000 -57.7972720000 -9.3784700000 - H -15.8431020000 -58.1428470000 -7.9141080000 - H -30.1451560000 -51.7722160000 -7.0110880000 - H -30.2870200000 -52.5739310000 -5.7347560000 - H -23.7170490000 -47.9348680000 -4.1171980000 - H -24.7570290000 -48.2311160000 -3.0576820000 - H -19.8224660000 -30.0341690000 -3.3270770000 - H -19.4314160000 -28.6782220000 -2.7790050000 - H -23.0654820000 -0.7697150000 -7.1532970000 - H -23.4096570000 -2.1421210000 -7.6917590000 - H -15.7067050000 -43.9929380000 -14.5657900000 - H -14.7650130000 -43.0315020000 -15.2591530000 - H -26.4729490000 -43.1237560000 -4.8833410000 - H -26.3778620000 -42.6514840000 -6.3185460000 - H -25.6118420000 -60.2137490000 -6.0065290000 - H -25.6113930000 -61.0792770000 -4.7644510000 - H -20.2615260000 -52.6826860000 -15.8928680000 - H -19.5569610000 -51.4297400000 -15.4178840000 - H -19.5738500000 -47.1658230000 -4.6553250000 - H -20.9638840000 -47.0792820000 -4.0618530000 - H -30.4276490000 -42.3136690000 -11.1055420000 - H -31.3516040000 -43.3851940000 -11.6440940000 - H -26.3623160000 -50.0804860000 -8.3830840000 - H -24.9409150000 -49.7122260000 -8.7517280000 - H -23.7049400000 -34.3707570000 -9.0306020000 - H -22.4549090000 -35.1665390000 -8.7206900000 - H -17.6554610000 -47.3856070000 -5.3098220000 - H -17.1708670000 -45.9526110000 -5.2499390000 - H -23.1733890000 -41.9829720000 -9.9224370000 - H -23.0113020000 -42.8824170000 -11.1293430000 - H -17.5188600000 -58.5444660000 -4.0117200000 - H 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-15.7826650000 - H -19.4102430000 -51.3318260000 -18.6636230000 - H -20.4385900000 -50.8332890000 -17.6707180000 - H -12.4864990000 -42.3068440000 -31.8856290000 - H -12.5698100000 -40.8891870000 -31.3610300000 - H -10.0134120000 -31.6416980000 -4.9617930000 - H -9.7160640000 -30.9329540000 -6.2660780000 - H -61.7166770000 -49.5752910000 -15.7331880000 - H -62.7883020000 -49.7038860000 -14.6715950000 - H -26.4650860000 -59.9941720000 -13.4798150000 - H -26.0818170000 -61.4274710000 -13.1787270000 - H -21.7751800000 -35.3745770000 -14.7269220000 - H -23.1455600000 -35.7870400000 -14.2331340000 - H -23.2204280000 -47.9141250000 0.1450760000 - H -22.4120540000 -48.9485380000 -0.6088590000 - H -21.3297750000 -32.2948910000 -18.9170910000 - H -20.7799300000 -31.8448540000 -20.2538910000 - H -22.1736600000 -39.9905290000 -60.1384500000 - H -22.5431830000 -41.2289520000 -60.9269020000 - H -14.2791070000 -40.9110770000 -15.5683590000 - H -15.7068800000 -41.1087320000 -16.0312740000 - H -25.2229320000 -38.3794160000 -4.8585520000 - H -25.1988820000 -37.0899950000 -4.0656380000 - H -16.8839630000 -43.2422490000 -12.8135420000 - H -17.1918860000 -41.7915470000 -13.1177500000 - H -26.0173830000 -57.8691160000 -8.2996780000 - H -25.0897540000 -57.5291280000 -7.1525910000 - H -19.7492200000 -37.6500030000 -3.3195850000 - H -21.1364180000 -37.0671460000 -3.1526940000 - H -25.6789850000 -45.2674170000 -18.8439220000 - H -24.7885770000 -44.0451750000 -18.7718520000 - H -58.5105960000 -42.8808330000 -1.3773970000 - H -58.4693520000 -41.6554940000 -2.2655060000 - H -28.0265350000 -36.4490840000 -30.4945990000 - H -28.8004540000 -35.1880090000 -30.1742360000 - H -20.3308250000 -28.3826340000 -9.5812050000 - H -20.5708090000 -29.4379230000 -8.5225880000 - H -23.9798940000 -56.9851380000 -10.3995660000 - H -23.6169950000 -58.2201910000 -9.6027940000 - H -23.8216660000 -33.9322590000 -2.2048990000 - H -25.0539050000 -33.0601280000 -2.3183350000 - H -28.5417720000 -39.3342280000 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-5.5975360000 - H -15.4502480000 -30.6777880000 -20.5620390000 - H -16.2435720000 -29.5373940000 -19.9603470000 - H -23.8246700000 -42.4887540000 -6.7131430000 - H -22.6952270000 -42.0881930000 -5.7880460000 - H -27.9904220000 -43.0194920000 -9.2082070000 - H -27.3070430000 -44.3495880000 -8.9721300000 - H -28.2475830000 -33.2249280000 -1.6312840000 - H -27.7910450000 -34.6661110000 -1.7116620000 - H -26.8526200000 -0.3485870000 -7.4036990000 - H -25.6428240000 -0.9994010000 -6.7675150000 - H -28.0962660000 -36.1676740000 -7.9562470000 - H -27.3436380000 -34.8541180000 -7.9522450000 - H -12.6270230000 -53.4026860000 -20.7488910000 - H -11.6324260000 -52.3139290000 -20.4064270000 - H -5.9637850000 -51.4941670000 -17.0489200000 - H -6.5492150000 -51.5525580000 -15.6540150000 - H -21.0276140000 -55.4961310000 -26.7965670000 - H -20.8290020000 -54.6289400000 -28.0214860000 - H -6.0711930000 -55.7934140000 -0.5471520000 - H -6.4438750000 -56.9841580000 0.3102460000 - H -7.1364800000 -42.9900090000 -20.2856450000 - H -7.3145000000 -44.1993370000 -19.3924880000 - H -9.6909370000 -48.7964550000 -20.4989600000 - H -9.1759110000 -47.4115910000 -20.1691170000 - H -5.0568830000 -38.1708670000 -23.4331480000 - H -6.0120700000 -37.0225550000 -23.6799140000 - H -3.9179470000 -52.4865130000 -27.2889360000 - H -5.1552010000 -52.2094290000 -28.1161740000 - H -6.4506880000 -38.3430640000 -21.8398810000 - H -7.9641480000 -38.3676770000 -21.8128740000 - H -7.1679200000 0.1180160000 -24.2729940000 - H -6.0243630000 -0.8658560000 -24.1458310000 - H -5.4920390000 -58.1686040000 -21.4651260000 - H -5.2201350000 -56.7407670000 -21.0417550000 - H -7.0657710000 -44.7525670000 -26.4266400000 - H -8.4879630000 -45.0183340000 -25.9809580000 - H -9.1982970000 -51.9661570000 -21.5107840000 - H -10.0349410000 -53.1637950000 -21.9077560000 - H -7.9874390000 -56.9912920000 -23.3635140000 - H -7.6032280000 -55.5269720000 -23.3567810000 - H -9.7468930000 -52.6228450000 -25.7870790000 - H -9.4053620000 -52.5474450000 -24.3141340000 - H -12.1660140000 -61.2504830000 -29.7916860000 - H -13.2385850000 -61.0948730000 -28.7346750000 - H -12.8704860000 -46.3695890000 -21.6043670000 - H -13.8244380000 -45.4024470000 -20.9361550000 - H -31.3202930000 -56.6280730000 -18.4527320000 - H -31.0613570000 -57.7883860000 -17.5154380000 - H -11.5341620000 -61.5159950000 -24.6615200000 - H -12.9010150000 -61.6771950000 -25.2920930000 - H -3.6914330000 -48.9929540000 -27.2221970000 - H -4.4964180000 -50.2745270000 -27.1839220000 - H -8.8095410000 -53.2718850000 -18.3631700000 - H -7.9575320000 -52.2968960000 -17.5787140000 - H -9.6205560000 -42.7640730000 -27.0357710000 - H -10.8888690000 -41.9383620000 -26.9973240000 - H -5.3440080000 -53.6677270000 -21.3395010000 - H -5.6708140000 -54.4083510000 -20.0602160000 - H -8.0181910000 -55.5698630000 -18.0425400000 - H -6.9345220000 -56.6138910000 -18.2085610000 - H -22.2237660000 -52.9260170000 -26.3755970000 - H -22.9993920000 -51.7631720000 -25.7941430000 - H -4.6439700000 -1.5927510000 -21.1765420000 - H -3.5642620000 -0.5393160000 -21.3046050000 - H -59.2566840000 -46.5422640000 -11.6328210000 - H -60.0001260000 -47.7824460000 -11.1843400000 - H -4.7823360000 -35.5222070000 -20.9622290000 - H -4.4869880000 -36.1570920000 -22.3044610000 - H -11.2706400000 -53.9791760000 -24.6850340000 - H -12.6167890000 -54.3200590000 -25.2880070000 - H -7.8051230000 -29.0563290000 -60.5715020000 - H -7.6820430000 -28.7184260000 -62.0420690000 - H -10.3986190000 -49.9236880000 -34.1251610000 - H -9.8641430000 -48.5292120000 -33.8768320000 - H -10.1163910000 -61.2469040000 -28.6557740000 - H -10.9330500000 -60.8303570000 -27.4510120000 - H -0.7333750000 -42.2307980000 -22.7000270000 - H -1.7274590000 -42.7072090000 -21.6623720000 - H -27.7927370000 -55.8677040000 -16.9671030000 - H -29.1271390000 -56.5209980000 -17.2577460000 - H -14.3845940000 -49.3366720000 0.5053560000 - H -13.3065190000 -49.3715430000 -0.5569210000 - H -9.0419590000 -53.0142800000 -28.0868700000 - H -8.3388960000 -53.9529810000 -27.1295620000 - H -2.9745760000 -44.7775810000 -30.3696350000 - H -2.5750580000 -43.7989560000 -29.2858580000 - H -6.9796830000 -1.5054220000 -18.9764280000 - H -7.2809120000 -2.5596090000 -20.0203850000 - H -1.6869590000 -54.5403670000 -18.8428160000 - H -3.0684130000 -55.1481850000 -18.9612890000 - H -61.8501200000 -58.6359370000 -21.2403950000 - H -61.5633500000 -59.9095640000 -20.4738890000 - H -16.7772470000 -53.7613180000 -29.6399650000 - H -17.3136960000 -53.8986740000 -28.2309750000 - H -24.3917810000 -54.6865730000 -22.4029920000 - H -25.5250720000 -54.6969890000 -23.4067050000 - H -15.2689160000 -60.3327840000 -25.6201780000 - H -14.6353620000 -60.8276180000 -24.3373520000 - H -58.5959760000 -59.5308040000 -21.7655810000 - H -58.1033780000 -59.5702140000 -23.1965560000 - H -34.2001880000 -60.2524390000 -22.6706850000 - H -33.3404130000 -59.6423030000 -23.7571540000 - H -16.2954400000 -50.3960960000 -28.4237680000 - H -16.9109120000 -51.7758080000 -28.5211630000 - H -11.2573160000 -55.1921710000 -61.5738660000 - H -9.9924720000 -55.8909870000 -62.0252210000 - H -9.0673490000 -34.4290550000 -24.6006460000 - H -9.4891740000 -35.2821290000 -25.7780270000 - H -4.5496080000 -53.8878290000 -23.2346460000 - H -6.0163970000 -53.7743130000 -23.5917690000 - H -13.8861360000 -58.3281810000 -33.2997040000 - H -13.4759460000 -59.5707360000 -34.0610810000 - H -2.7834000000 -45.4607110000 -21.7692920000 - H -1.4869210000 -44.8291240000 -22.2298720000 - H -34.6663070000 -50.8056730000 -18.4287900000 - H -34.2345970000 -49.4169210000 -18.0082050000 - H -8.8233360000 -60.4015840000 -26.7821880000 - H -7.3546690000 -60.0590960000 -26.9149100000 - H -1.8078230000 -59.0688040000 -19.4663960000 - H -0.8616490000 -57.9245960000 -19.1706950000 - H -4.7602050000 -58.6130940000 -1.9646450000 - H -5.6780760000 -57.4290080000 -1.7470530000 - H -9.7433330000 -58.9561710000 -19.2381500000 - H -9.1858010000 -60.3163190000 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-46.7775050000 0.1405020000 - H -57.0814530000 -59.0886470000 -25.3922870000 - H -57.3518590000 -57.8391340000 -24.5814280000 - H -12.3352780000 -51.8871100000 -1.4130320000 - H -11.7665290000 -53.2898450000 -1.4405250000 - H -3.7514590000 -60.1856280000 -15.2682330000 - H -2.2778950000 -60.3929520000 -14.9898030000 - H -12.7646170000 -46.4449510000 -25.5950730000 - H -12.5590540000 -45.5471220000 -26.7965470000 - H -11.2577970000 -59.0397510000 -23.7531210000 - H -10.1071670000 -59.9133740000 -23.3006490000 - H -7.4580580000 -56.0514790000 -27.4446510000 - H -6.8490960000 -55.6833310000 -26.1084150000 - H -10.9477880000 -54.4273180000 -27.5660890000 - H -11.7181340000 -53.1951200000 -27.1416450000 - H -3.2812990000 -56.5300350000 -16.6823650000 - H -2.7813700000 -57.9424180000 -16.8994790000 - H -14.3360850000 -2.2062030000 -2.3773870000 - H -15.6392260000 -2.0062490000 -1.6332520000 - H -13.0290360000 -53.9538970000 -29.0388190000 - H -12.6777290000 -52.9370610000 -30.1039590000 - H 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-54.5917830000 -23.1510240000 - H -13.2008390000 -53.1900480000 -22.5864050000 - H -24.3468570000 -52.1610870000 -30.3453310000 - H -24.6114710000 -53.1911700000 -29.2679240000 - H -19.0034330000 -54.1341030000 -14.3593590000 - H -18.6896920000 -53.0449640000 -13.3557470000 - H -7.0706040000 -52.1764180000 -8.2471980000 - H -7.8986210000 -53.2016750000 -8.9922690000 - H -32.4513940000 -58.6947580000 -15.5318030000 - H -31.0117530000 -59.1462610000 -15.6562060000 - H -18.1434540000 0.7260390000 -24.6735040000 - H -17.0017820000 -0.2030240000 -25.0275110000 - H -23.5009740000 -53.7554260000 -33.2023050000 - H -23.9108310000 -53.8518740000 -31.7481350000 - H -1.9438080000 -54.4452430000 -15.1687580000 - H -2.6787390000 -53.7611970000 -16.3018300000 - H -4.0866520000 -48.9034990000 -19.6675340000 - H -2.7656240000 -49.3237150000 -20.2759730000 - H -20.0330950000 -31.4148680000 -22.9822240000 - H -21.1893160000 -32.3800350000 -23.1355260000 - H -5.9009580000 -43.0225670000 -23.0307020000 - 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-51.3990220000 -17.6539770000 - H -17.9674960000 -61.8064290000 -8.9210170000 - H -18.8845400000 -60.8282700000 -8.2180720000 - H -3.6156840000 -55.8157900000 -59.5004220000 - H -4.5563310000 -56.3658290000 -60.5513910000 - H -14.3728140000 -48.0618390000 -10.4942340000 - H -15.0744220000 -48.3119240000 -9.1762440000 - H -9.3143180000 -52.7460930000 -13.3820860000 - H -10.1573830000 -51.7427860000 -12.6241210000 - H -3.1337170000 -56.6793380000 -7.6061140000 - H -1.6578030000 -56.7448390000 -7.2755360000 - H -0.7239740000 -54.1562990000 -59.9967770000 - H -0.5733950000 -54.3117400000 -58.4984240000 - H -57.8839070000 -33.8189970000 -9.3805080000 - H -58.7186460000 -32.9428590000 -10.2901720000 - H -2.8654450000 -51.9372810000 -9.7255770000 - H -2.6973580000 -53.3431980000 -10.2613360000 - H -5.8499090000 -33.5208610000 -8.0534470000 - H -5.4818330000 -33.4296100000 -9.5190830000 - H -11.3474570000 -62.0570200000 -7.3204310000 - H -11.7353670000 -62.1541360000 -5.8602980000 - H 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- H -6.5997790000 -59.8205160000 -59.6867600000 - H -11.3779160000 -39.7123290000 -6.6583140000 - H -12.4287860000 -40.7761920000 -6.4221750000 - H -4.0360180000 -58.0551680000 -3.9249110000 - H -3.7092230000 -57.0589140000 -5.0169630000 - H -14.4567520000 -31.3944180000 -4.4370240000 - H -13.3782090000 -31.5305990000 -5.4906340000 - H -5.4638660000 -52.6783890000 -56.3075360000 - H -6.5288330000 -53.0283020000 -57.3250340000 - H -14.9900080000 -56.4062380000 -5.4178150000 - H -13.6202490000 -56.1551200000 -6.0116120000 - H -27.6601100000 -50.6487070000 -4.7794260000 - H -27.2648320000 -49.4751760000 -5.6503310000 - H -2.2847390000 -62.1029540000 -9.4233360000 - H -3.5865230000 -61.7615130000 -10.1166410000 - H -12.3142120000 -54.6183870000 -16.3535130000 - H -12.1319910000 -53.2569530000 -16.9900570000 - H -11.1960650000 -2.4587320000 -8.1845780000 - H -10.0402790000 -3.2856700000 -7.6628240000 - H -10.5159530000 -53.7112720000 -6.8086770000 - H -11.3424490000 -52.7866560000 -5.9404130000 - H -11.4948210000 -57.4905300000 -19.7544490000 - H -12.0021770000 -58.7778310000 -19.1401680000 - H -7.6755730000 -47.8244460000 -7.6415870000 - H -6.6359050000 -46.7945140000 -7.2539950000 - H -1.1909080000 -57.2694120000 -62.0089400000 - H 0.0695510000 -58.0035300000 -62.4141670000 - H -21.0195070000 -49.4691150000 -7.4562100000 - H -20.3305880000 -50.7113980000 -6.9327440000 - H -16.5995440000 -31.9980580000 -5.9287800000 - H -15.8116850000 -33.2906500000 -5.9093120000 - H -2.4993830000 -53.6952110000 -7.8067270000 - H -1.4778200000 -53.5007700000 -6.7065020000 - H -9.4138960000 -1.9413660000 -5.5609390000 - H -10.0004070000 -0.6275640000 -6.0319230000 - H -8.8181170000 -59.4943300000 -9.8682820000 - H -8.9127190000 -58.3982060000 -8.8283500000 - H -9.1318290000 -58.1085250000 -27.3236580000 - H -8.6679950000 -58.3289790000 -28.7477900000 - H -4.1196870000 -45.1447290000 -11.0228130000 - H -4.8751200000 -45.5280330000 -12.2775220000 - H -11.8930710000 -60.6931710000 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-26.6162500000 - H -8.7775720000 -59.3977870000 -3.7107560000 - H -7.4993090000 -59.2027560000 -4.4980950000 - H -3.5364270000 -48.7804810000 -8.8975520000 - H -3.8995420000 -49.9719210000 -9.7580820000 - H -34.3468440000 -57.2379300000 -10.5004080000 - H -33.2817490000 -56.1622830000 -10.4791730000 - H -12.9687620000 -55.8959610000 -13.1614370000 - H -12.6058080000 -57.3185850000 -12.7922500000 - H -19.8130740000 -60.9188930000 -28.0663870000 - H -18.3256420000 -60.6513060000 -28.1549230000 - H -6.3096710000 -51.3592970000 -12.0329330000 - H -7.7930410000 -51.5481630000 -12.2692370000 - H -24.2456670000 -59.9433550000 -7.5425220000 - H -23.4040440000 -61.1444930000 -7.9178020000 - H -11.1079090000 -48.6586000000 -11.7471690000 - H -12.1396160000 -49.7414370000 -11.5127830000 - H -63.0249990000 -0.4972830000 -58.7595790000 - H -62.4217210000 -1.4532300000 -59.7666130000 - H -61.6391390000 -56.3647910000 -20.7699000000 - H -61.8956930000 -57.0200450000 -19.4294830000 - H -8.7998510000 -46.1663210000 -8.3950400000 - H -8.5571470000 -45.2786280000 -9.5971180000 - H -7.0881570000 -31.3059780000 -59.2010900000 - H -8.0995860000 -31.2627170000 -60.3267160000 - H -4.3220280000 -3.7333690000 -63.5002340000 - H -3.4980760000 -2.9399780000 -62.5085040000 - H -18.6376570000 -61.3849660000 -33.7268230000 - H -19.8395390000 -61.0108190000 -32.8857590000 - H -11.9616080000 -60.3738200000 -8.8274620000 - H -10.6158030000 -60.0618950000 -8.2082620000 - H -13.0700230000 -58.7450590000 -17.2295680000 - H -12.4697280000 -59.6461720000 -16.1714860000 - H -5.6932210000 -54.1983330000 -10.5426780000 - H -6.4380500000 -55.3830300000 -11.1202760000 - H -4.1746410000 -56.1118510000 -33.5051140000 - H -5.4278340000 -56.1152170000 -34.3544620000 - H -11.6342260000 -57.2436900000 -27.1424880000 - H -13.1007520000 -56.9108940000 -27.3169730000 - H -9.1810260000 -56.2358500000 -10.0296240000 - H -8.1339280000 -56.1774170000 -8.9378070000 - H -30.6757470000 -45.3142370000 -14.6945860000 - H 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-50.0733910000 -7.5736080000 - H -8.2498920000 -49.7134460000 -6.9574230000 - H -3.1984190000 -61.4220650000 -3.8214650000 - H -4.1820500000 -62.5728020000 -3.8084860000 - H -5.0112270000 -58.3937940000 -16.4199680000 - H -6.4171550000 -58.3764860000 -16.9811840000 - H -14.1053390000 -58.1406070000 -2.6457810000 - H -14.9169130000 -56.9857600000 -3.1931100000 - H -15.7991980000 -43.9598340000 -3.3180580000 - H -15.1064060000 -43.2382330000 -4.4543790000 - H -15.5653770000 -48.8030210000 -16.5807870000 - H -14.6681810000 -49.1486580000 -15.4113990000 - H -6.2475300000 -54.9427930000 -5.6628810000 - H -6.9098370000 -53.7933130000 -6.3922240000 - H -15.2570060000 -57.0529220000 -20.6557800000 - H -16.0067530000 -58.1843360000 -21.3263590000 - H -12.5048000000 -51.2070720000 -9.6779370000 - H -13.4122430000 -49.9952790000 -9.6781670000 - H -9.2889810000 -53.0998690000 0.4449860000 - H -9.1567470000 -53.8224130000 -0.8787740000 - H -11.8737680000 -48.3105370000 -4.1103760000 - H 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-31.9445450000 -28.1935930000 - H -13.0823660000 -62.3808200000 -14.8762750000 - H -14.1611870000 -61.7836400000 -15.7545780000 - H -6.1073980000 -27.7576820000 -21.6295780000 - H -6.6222900000 -27.9481290000 -20.2187230000 - H -1.7596520000 -40.5149320000 -17.9958270000 - H -2.3467080000 -39.4581400000 -17.0845360000 - H -5.6783380000 -48.3930380000 -9.8697670000 - H -6.2313610000 -46.9995720000 -9.6592580000 - H -61.4225400000 -47.5288040000 0.6886700000 - H -61.6592180000 -46.1978560000 0.0071600000 - H -3.4029960000 -36.2339470000 -8.8641160000 - H -4.6138680000 -35.7868150000 -8.0730680000 - H -9.0753570000 -32.0807140000 -10.8298270000 - H -7.7293950000 -32.6703880000 -10.4657310000 - H -8.8678210000 -50.0330580000 -15.0534930000 - H -8.8231480000 -51.5141570000 -15.3637250000 - H -10.3331560000 -36.5464260000 -1.7824290000 - H -10.1019430000 -36.1786790000 -3.2326690000 - H -7.5706990000 -32.2377800000 -6.9231710000 - H -6.4088500000 -32.6938930000 -6.0664550000 - H 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H -18.1909150000 -46.4828180000 -33.7549170000 - H -17.3043270000 -47.2540020000 -32.8003850000 - H -2.7950570000 -40.9312260000 -8.9804020000 - H -3.5414270000 -39.7591630000 -8.3794910000 - H -6.1153460000 -38.4844200000 -12.9482680000 - H -6.9301290000 -39.0649090000 -11.8120220000 - H -27.4001990000 -37.2427920000 -11.0442560000 - H -26.8357990000 -35.9954590000 -10.3981080000 - H -13.7175190000 -38.9238010000 -11.9292200000 - H -13.8710600000 -40.3622270000 -11.4828450000 - H -0.7427840000 -39.7461270000 -3.0162210000 - H -0.0798100000 -39.0086290000 -4.1600990000 - H -11.0320680000 -36.3530690000 -17.6553980000 - H -12.0360710000 -36.9797880000 -18.5993780000 - H -9.2294890000 -46.0845580000 -6.0961580000 - H -10.7045700000 -45.8049180000 -6.2906670000 - H -3.8202300000 -42.7279360000 -4.5201720000 - H -4.2128040000 -44.0635310000 -3.9252230000 - H -15.4184740000 -36.4585350000 -2.9696670000 - H -16.3285510000 -36.9931080000 -4.0549720000 - H -19.4177060000 -34.6813640000 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-40.5414200000 - H -61.3486270000 -11.7652440000 -52.1927650000 - H -62.7247870000 -11.6144920000 -51.5801030000 - H -57.2262190000 -61.1945130000 -50.1913610000 - H -58.0382540000 -62.3977760000 -50.6210740000 - H -3.2352970000 -11.0870240000 -62.2170860000 - H -2.2605800000 -12.2425500000 -62.1359550000 - H -13.6887110000 -15.7218420000 -54.3050370000 - H -13.9682190000 -17.1151780000 -54.8269430000 - H -3.1140550000 -3.6893990000 -52.7473930000 - H -3.5186480000 -3.1512190000 -51.3914580000 - H -11.9012440000 -4.9762080000 -50.5669830000 - H -13.2846700000 -4.3636860000 -50.5136530000 - H -61.2795840000 -31.0152580000 -38.7618680000 - H -62.1497690000 -30.2960220000 -39.7705180000 - H -59.2929440000 -0.4496690000 -44.4849410000 - H -59.6545500000 -1.6633500000 -45.3144680000 - H -8.0868840000 -11.1611300000 -60.6216710000 - H -7.9383920000 -12.3857610000 -61.4992380000 - H -4.5893970000 -17.9601370000 -38.4157880000 - H -3.7612710000 -18.5991450000 -37.3213600000 - H -11.2559710000 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-60.6014420000 - H -27.7597790000 -9.4065090000 -39.9073110000 - H -26.5804630000 -8.5455610000 -40.3071610000 - H -15.1028560000 -8.9662190000 -54.5967500000 - H -14.6176530000 -8.1017640000 -53.4525510000 - H -61.1715350000 -60.8949560000 -48.3321240000 - H -61.4065850000 -60.4919340000 -46.8919090000 - H -61.4528160000 -13.8400470000 -30.3704120000 - H -62.4569370000 -14.1533020000 -31.4592230000 - H -62.1154310000 -12.3869090000 -58.5589190000 - H -62.8178690000 -13.6551680000 -58.1230340000 - H -10.7821990000 -13.8699060000 -55.0096860000 - H -11.2260530000 -12.7907180000 -55.9741770000 - H -11.8062170000 -61.6878060000 -56.4077980000 - H -12.8528210000 -61.7510710000 -57.4998200000 - H -13.3532530000 -3.2884680000 -63.0908270000 - H -13.8451770000 -3.8449740000 -61.7716580000 - H -8.1155060000 -3.5681930000 -55.5584090000 - H -6.8669410000 -3.0517880000 -54.8755420000 - H -32.4622820000 -14.9047300000 -49.0016580000 - H -32.4789520000 -16.2558630000 -48.3189760000 - H 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- H -11.5102030000 -12.0985480000 -62.1466590000 - H -10.4027110000 -8.6514640000 -57.8783290000 - H -11.9145550000 -8.7303110000 -57.8755520000 - H -8.3924290000 -20.3749810000 -52.0677890000 - H -8.6679420000 -20.4851710000 -53.5523250000 - H -34.5580400000 -3.7794630000 -51.8348240000 - H -34.9905880000 -4.2388840000 -50.4586960000 - H -32.8112050000 -6.1228940000 -36.0648160000 - H -31.6286990000 -5.4806730000 -35.3711810000 - H -11.9172260000 -17.2929980000 -61.3602600000 - H -13.2188000000 -16.7843280000 -60.7779780000 - H -2.0031700000 -23.3439680000 -59.4626150000 - H -3.4446390000 -22.9860640000 -59.1694150000 - H -28.0086950000 -3.9367580000 -52.5649010000 - H -27.0001540000 -2.8728120000 -52.9427360000 - H -1.0667850000 -6.7545710000 -55.9579990000 - H -0.3822640000 -7.9807660000 -56.5234830000 - H -10.9325290000 -9.3907290000 -0.4481030000 - H -10.8612630000 -8.1443590000 -1.3044780000 - H -7.6764620000 -9.1179540000 -59.8685860000 - H -6.3063260000 -9.7463350000 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-59.7236770000 - H -32.4186860000 -57.2084230000 -61.1345490000 - H -20.5240770000 -23.4656950000 -9.6347620000 - H -19.2901890000 -22.8319500000 -9.0283110000 - H -28.8043550000 -28.6958860000 -23.8497620000 - H -28.9723130000 -27.4718740000 -24.7246790000 - H -28.6961890000 -19.1171590000 -9.0484740000 - H -27.9279970000 -20.2956870000 -9.6078040000 - H -26.6071030000 -26.3452790000 -13.6762530000 - H -26.6945680000 -27.7581700000 -14.2128950000 - H -4.0419400000 -22.0738090000 -14.5925820000 - H -2.5823140000 -22.0542600000 -14.1913280000 - H -19.2035550000 -1.2906110000 -4.2067880000 - H -20.2732310000 -0.2220020000 -4.2827060000 - H -21.0185450000 -33.7593720000 -3.6161080000 - H -19.9920710000 -34.7650110000 -3.1397310000 - H -28.6534140000 -14.3651960000 -24.9767390000 - H -27.5708780000 -14.9662620000 -24.1056860000 - H -28.6075370000 -28.5885170000 -9.9053760000 - H -28.6218560000 -27.9470810000 -11.2765980000 - H -15.7615760000 -32.8441760000 -19.2404750000 - H -16.7881020000 -32.0659080000 -18.4452140000 - H -20.2760530000 -30.0605610000 -57.1156530000 - H -20.6457160000 -28.8471380000 -56.2893060000 - H -15.3967450000 -24.5159760000 -11.0029130000 - H -15.0088310000 -24.4649430000 -12.4653810000 - H -10.6302030000 -28.5425230000 -18.4654690000 - H -9.2164170000 -28.1160090000 -18.1320160000 - H -17.4858470000 -23.9983540000 -3.7736200000 - H -17.5889450000 -23.4033180000 -5.1618550000 - H -27.0267450000 -27.6417330000 -17.2600670000 - H -27.7685170000 -28.3090460000 -16.1214880000 - H -18.6899340000 -20.9432360000 -7.5480540000 - H -18.1045540000 -20.4999810000 -8.8719680000 - H -10.9573130000 -61.8224250000 -20.1016010000 - H -10.7859700000 -62.4007690000 -18.7130570000 - H -28.4889270000 -31.0357430000 -8.0863770000 - H -27.5208570000 -30.3741060000 -7.1287910000 - H -31.0255180000 -2.3375110000 -38.5393730000 - H -30.4324300000 -1.5821380000 -37.3690940000 - H -23.5326270000 -16.9148550000 -10.5038440000 - H -24.6201550000 -16.0167650000 -9.9537420000 - H -31.9608840000 -30.3779360000 -8.5030370000 - H -31.9999960000 -28.9628300000 -9.0395460000 - H -25.6348910000 -21.1372940000 -20.2200660000 - H -25.9604820000 -21.6438990000 -18.8310970000 - H -21.5449240000 -30.1924880000 -10.3876680000 - H -22.9997200000 -30.5914410000 -10.5153410000 - H -22.2483880000 -29.9038670000 -15.1804490000 - H -20.7981010000 -30.3116880000 -15.0313080000 - H -33.4524950000 -9.1968390000 -8.2334840000 - H -34.3527100000 -10.3511730000 -7.8474510000 - H -24.7100790000 -29.7382890000 -2.1225600000 - H -25.6431210000 -29.0854750000 -1.1249820000 - H -27.0545130000 -31.2933460000 -0.5103040000 - H -28.3327360000 -31.3082490000 -1.3213650000 - H -31.7445930000 -18.2602750000 -9.7873880000 - H -32.5669700000 -19.5054450000 -9.5321540000 - H -22.9131260000 -6.6658000000 -55.0647260000 - H -21.4935670000 -6.4448800000 -54.5872950000 - H -26.7916800000 -15.5919430000 -19.6499070000 - H -25.5371530000 -16.3486230000 -20.0313420000 - H -19.3931720000 -26.5177930000 -12.2571290000 - H -19.9877070000 -26.8507960000 -13.6089920000 - H -20.0594110000 -29.3379590000 -34.2438170000 - H -21.4394270000 -29.7146560000 -34.7393490000 - H -61.1070590000 -21.7486830000 -4.6395160000 - H -62.1571970000 -21.2075330000 -3.6928050000 - H -25.2481420000 -19.0225670000 -5.3083990000 - H -26.6390220000 -19.5704610000 -5.0693170000 - H -26.9086300000 -24.1505330000 -10.7089130000 - H -25.6520780000 -23.7948420000 -9.9431080000 - H -27.0106880000 -30.0095240000 -11.8513250000 - H -27.0162420000 -31.2961360000 -12.6491300000 - H -26.4673140000 -21.8170370000 -10.6937350000 - H -27.4602680000 -21.1616280000 -11.6298860000 - H -20.3056490000 -23.9247580000 -12.4987950000 - H -21.5025460000 -23.2310880000 -11.8838530000 - H -34.7994280000 -32.1890540000 -10.4858550000 - H -36.1526410000 -31.7215370000 -9.9937800000 - H -15.1191050000 -17.5541700000 -8.2464940000 - H -16.2906950000 -16.9606830000 -7.4934710000 - H -19.0621330000 -19.3517640000 -0.4938010000 - H 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-22.6824780000 - H -23.1726390000 -26.7631240000 -38.9251370000 - H -23.1060710000 -26.7859970000 -40.4374010000 - H -20.1345890000 -1.2160160000 -7.5360080000 - H -20.3326840000 0.2457630000 -7.8763840000 - H -31.5243790000 -23.8669860000 -8.1746480000 - H -31.1496530000 -22.8080170000 -7.1597290000 - H -17.7531210000 -29.9906090000 -10.8420820000 - H -19.1430370000 -30.3809910000 -10.3864160000 - H -28.0044850000 -20.6588810000 -5.5426590000 - H -28.6543200000 -20.5242460000 -6.9033520000 - H -20.1570530000 -27.6665160000 -25.6828890000 - H -20.2968670000 -28.2597090000 -27.0686990000 - H -23.7545910000 -23.9779780000 -14.0328400000 - H -24.6908210000 -23.5611600000 -12.9185550000 - H -5.7110320000 -19.7672540000 -8.8858180000 - H -4.2034100000 -19.6895040000 -8.7721220000 - H -25.8066610000 -19.2673440000 -60.4219870000 - H -26.3196170000 -20.4385930000 -59.6114640000 - H -22.0060160000 -21.1021170000 -14.8501840000 - H -23.2956880000 -21.7438120000 -14.3844920000 - H -22.1027390000 -23.2246740000 -4.0940460000 - H -22.9741450000 -22.0367730000 -4.4425230000 - H -26.6504930000 -27.7849180000 -10.6761890000 - H -25.8166940000 -27.7706000000 -11.9397040000 - H -23.1536250000 -28.2127800000 -61.3314840000 - H -22.7547740000 -28.0242440000 -59.8832890000 - H -36.8534040000 -19.1334860000 -6.1983730000 - H -38.1758920000 -19.6104430000 -6.7600070000 - H -20.3789780000 -23.6002500000 -35.6756880000 - H -20.5362380000 -22.1997360000 -35.1227640000 - H -18.3255310000 -17.4437270000 -60.9194360000 - H -16.8841780000 -17.4156330000 -60.4572600000 - H -15.6692550000 -13.3248790000 -12.0434890000 - H -16.1466740000 -14.5306140000 -11.2623550000 - H -28.5153480000 -18.5235880000 -3.5225770000 - H -27.8216880000 -17.4750050000 -4.3659060000 - H -26.6149970000 -15.4653640000 -22.1711730000 - H -25.8479030000 -16.4392340000 -23.0401030000 - H -30.2659270000 -20.6459900000 -5.6233840000 - H -31.7483160000 -20.8805920000 -5.8218340000 - H -62.1047030000 -17.7506550000 -6.6050790000 - H -61.1726950000 -17.6148490000 -7.7903280000 - H -33.5574890000 -21.5255590000 -7.3887500000 - H -33.4860660000 -22.3488820000 -6.1203120000 - H -29.4216330000 -0.9210810000 -4.4766200000 - H -30.8782380000 -0.7670370000 -4.8593280000 - H -8.0370450000 -17.0402890000 -4.0043920000 - H -8.5666070000 -15.6276960000 -3.8777480000 - H -24.5865910000 -26.4365860000 -10.6949170000 - H -23.1581360000 -26.6212700000 -11.1610750000 - H -25.5455450000 -26.8381010000 -4.1126280000 - H -24.9146970000 -27.5189850000 -2.9166670000 - H -22.8355850000 -26.2076940000 -7.4284370000 - H -23.3330520000 -26.5475430000 -8.8172940000 - H -2.5379260000 -21.0456190000 -31.4899810000 - H -3.0263480000 -22.1556460000 -30.5837920000 - H -24.2206220000 -28.8759270000 -14.3839150000 - H -24.6344020000 -30.0924600000 -13.5834580000 - H -23.7663370000 -23.6710160000 -18.2742960000 - H -24.7696190000 -24.6309950000 -17.6711720000 - H -21.4460220000 -16.3070040000 -61.0127310000 - H -21.8725090000 -17.1331640000 -62.2074960000 - H -29.0667340000 -30.8960340000 -10.4481000000 - H -29.9267000000 -30.2455000000 -9.3854820000 - H -16.7057890000 -30.0825720000 -13.2435100000 - H -17.0447720000 -28.7743410000 -13.9257970000 - H -34.4947470000 -22.5709930000 -13.3368990000 - H -35.4225260000 -23.5632010000 -14.0052130000 - H -26.6038420000 -26.3537010000 -61.0880050000 - H -25.2884550000 -26.9028180000 -60.5779810000 - H -23.9184820000 -2.0144850000 -30.6812350000 - H -24.6707800000 -2.8424440000 -29.6612220000 - H -27.2610020000 -8.1442510000 -24.8808420000 - H -28.6601110000 -8.6867570000 -25.0810320000 - H -33.9305810000 -19.2153950000 -4.5461120000 - H -34.4055880000 -18.4918520000 -5.7881860000 - H -21.2524950000 -29.6841520000 -29.4458750000 - H -21.7398470000 -29.0604260000 -30.7363580000 - H -22.1553380000 -8.9439580000 -18.0426820000 - H -21.4280310000 -10.1767580000 -17.5496030000 - H -11.9693590000 -10.3055110000 -21.2264210000 - H -12.5973880000 -9.9550270000 -22.5585760000 - H -28.3952880000 -20.6339110000 -21.4936510000 - H -28.0751970000 -22.0191310000 -20.9734570000 - H -21.0644640000 -3.2128240000 -29.6205950000 - H -20.2467380000 -4.2067750000 -30.4176390000 - H -16.1548420000 -3.5192590000 -24.5342640000 - H -16.0913910000 -4.6033970000 -23.4795050000 - H -18.5858600000 -11.2020370000 -15.0732180000 - H -17.2176350000 -10.6481840000 -15.4095240000 - H -19.8679580000 -17.9445940000 -27.1398170000 - H -21.0963290000 -18.7361330000 -27.5353750000 - H -23.1292860000 -9.0616090000 -26.3109250000 - H -22.2530320000 -8.7211810000 -27.4975930000 - H -15.1879470000 -1.6028550000 -33.3909640000 - H -14.2552990000 -2.1549490000 -32.3339610000 - H -15.8221440000 -11.6496990000 -27.6087140000 - H -15.3670360000 -12.2408480000 -26.2914000000 - H -17.7480280000 -35.3162830000 -18.5720990000 - H -16.7809130000 -35.8742000000 -19.5945050000 - H -20.4902740000 -1.6471260000 -25.8605850000 - H -21.7143600000 -2.2634430000 -25.2174210000 - H -24.0317270000 -7.0518210000 -24.5773620000 - H -22.6443340000 -7.1347180000 -25.1774970000 - H -18.3186860000 -7.9322930000 -17.1847830000 - H -19.0546880000 -9.0493990000 -16.4760720000 - H -61.0531640000 -59.4266950000 -17.9689370000 - H -60.1485980000 -60.5545100000 -18.4180330000 - H -11.9661670000 -11.1929700000 -29.2009570000 - H -11.3798990000 -12.3329200000 -28.3955390000 - H -15.5479230000 -5.1685770000 -26.0194870000 - H -15.1722450000 -5.2299490000 -27.4847490000 - H -15.3815590000 -11.2348580000 -22.4071590000 - H -14.1503910000 -11.8975990000 -21.8267330000 - H -9.8959640000 -9.0261670000 -25.0669100000 - H -10.6637710000 -8.9512430000 -23.7643150000 - H -25.9750130000 -7.1760990000 -22.9636470000 - H -25.5375370000 -8.4918480000 -23.5713590000 - H -14.2578210000 -34.3358600000 -16.3518070000 - H -13.7594160000 -32.9738770000 -16.7859600000 - H -16.3378500000 -30.0439870000 -24.3167440000 - H -15.2460480000 -29.2173710000 -23.6713220000 - H -10.9936750000 -18.1358330000 -27.9667680000 - H 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-33.1977180000 - H -19.3921030000 -14.4020950000 -11.6551850000 - H -20.4369000000 -13.5075070000 -11.0227240000 - H -18.8511650000 -28.4457660000 -20.5793890000 - H -20.0719560000 -29.1150320000 -21.1740730000 - H -23.4247670000 -9.2570820000 -20.5088090000 - H -24.0899180000 -10.4106320000 -21.2290820000 - H -14.1590660000 -7.9927620000 -25.7874140000 - H -13.9896930000 -6.8937300000 -26.8147100000 - H -19.2667460000 -8.6843780000 -21.4774760000 - H -17.9660040000 -8.8413950000 -20.7189830000 - H -11.1544900000 -13.5550210000 -31.6207030000 - H -11.4428580000 -15.0274980000 -31.4193280000 - H -29.3373970000 -14.2259820000 -15.7722740000 - H -28.6457000000 -15.5616250000 -15.9440480000 - H -17.3475180000 -3.2705840000 -29.5219940000 - H -16.3380490000 -2.8289350000 -28.4838160000 - H -29.5541280000 -16.5997980000 -6.8190030000 - H -28.6158760000 -16.4015730000 -7.9904480000 - H -24.0977790000 -15.6728380000 -25.0416300000 - H -23.6650210000 -15.3474200000 -26.4553910000 - H -19.8065650000 -13.3940100000 -60.7695970000 - H -18.7825450000 -12.2860760000 -60.6440540000 - H -17.3457380000 -14.1899850000 -21.8231100000 - H -18.4178960000 -13.9123940000 -22.8552500000 - H -22.0490310000 -22.9208970000 -23.3942200000 - H -20.8227920000 -22.6705260000 -22.5424290000 - H -33.3798620000 -13.1369450000 -15.8037870000 - H -33.3409060000 -13.5668520000 -14.3527330000 - H -16.3481460000 -15.3779380000 -29.7586770000 - H -16.0083530000 -14.3795410000 -28.6725650000 - H -10.0916510000 -13.1510620000 -23.3939270000 - H -10.5283160000 -11.9585800000 -22.5697880000 - H -21.4938780000 -62.0587120000 -2.7572560000 - H -20.8226340000 -61.0153700000 -3.6248760000 - H -17.2454880000 -12.6689980000 -5.6741330000 - H -15.8233770000 -12.8359440000 -5.1825780000 - H -11.8230070000 -29.1978800000 -22.1044230000 - H -13.1253080000 -28.4572780000 -21.8866670000 - H -27.1937270000 -11.4160380000 -25.0164980000 - H -26.7189060000 -12.1453710000 -23.7777440000 - H -11.6239280000 -9.5773130000 -27.6102770000 - H -12.2183490000 -8.3118460000 -27.0296300000 - H -19.7524190000 -9.5937220000 -31.5350460000 - H -19.2345250000 -10.2967800000 -30.2983610000 - H -19.4875870000 -18.6174620000 -32.1891360000 - H -20.1999790000 -18.8693690000 -33.5009800000 - H -24.7580360000 -11.7010590000 -14.0470100000 - H -23.3044740000 -11.2991220000 -14.1793000000 - H -22.2970180000 -10.5254000000 -5.9654220000 - H -23.7297850000 -10.0842720000 -5.7545210000 - H -0.2816560000 -9.9771750000 -19.3132310000 - H 0.1588110000 -9.0720120000 -20.4439670000 - H -18.6661800000 -5.7833720000 -31.4443460000 - H -19.7033840000 -5.8849270000 -32.5424300000 - H -18.8801220000 -3.7961930000 -23.2321380000 - H -19.1492450000 -4.8048010000 -22.1356990000 - H -19.4432370000 -14.9257490000 -7.0652360000 - H -18.6442700000 -14.4651380000 -5.8646600000 - H -29.8516460000 -1.6246080000 -23.4485060000 - H -28.4521730000 -1.2008970000 -23.8407280000 - H -31.6050890000 -18.2917360000 -13.6926480000 - H -31.0341330000 -18.5233600000 -12.3098050000 - H -14.3925400000 -22.5085630000 -17.6638690000 - H -14.7179040000 -22.3275700000 -16.1964650000 - H -19.2674170000 -8.1196210000 -24.9841260000 - H -19.0867060000 -9.5918540000 -24.6811950000 - H -19.6327000000 -12.0440410000 -20.4312980000 - H -18.7918210000 -10.7925270000 -20.5674190000 - H -26.1963000000 -10.8775510000 -61.3873320000 - H -27.6370210000 -11.2856370000 -61.1644320000 - H -16.5832080000 -3.8101960000 -21.7082890000 - H -15.4326290000 -3.0669010000 -21.0636370000 - H -19.4125780000 -12.3305300000 -12.6601670000 - H -19.2158360000 -10.8295090000 -12.6491010000 - H -24.9840810000 -7.6187780000 -16.3202210000 - H -25.1623070000 -7.1228180000 -17.7394300000 - H -21.1968990000 -15.7084300000 -29.4653840000 - H -20.8603370000 -16.3925320000 -28.1574750000 - H -15.0876340000 -5.4572870000 -21.7346090000 - H -15.2414270000 -6.9618040000 -21.6662610000 - H -27.0773840000 -6.4045840000 -14.6792830000 - H -28.0132450000 -6.4519940000 -15.8683210000 - H -15.7575880000 -11.8532670000 -29.6750890000 - H -16.7870640000 -11.2452430000 -30.6037340000 - H -16.9628730000 -7.8514320000 -18.9383440000 - H -15.9923690000 -8.6261220000 -19.8042950000 - H -29.3454940000 -12.4091150000 -22.1506030000 - H -28.4716340000 -13.6453420000 -22.1530900000 - H -15.0391340000 -57.3957080000 -30.8287030000 - H -16.3084730000 -58.1684230000 -31.1178100000 - H -25.3533920000 -31.2251070000 -25.3054210000 - H -25.4697150000 -32.6253570000 -24.7418040000 - H -25.2951680000 -4.5938680000 -15.9454500000 - H -25.7948980000 -4.1186360000 -14.5977410000 - H -34.6104000000 -17.8732530000 -19.1674550000 - H -33.8474610000 -16.6217450000 -19.5463310000 - H -10.8605860000 -14.9277690000 -35.3442250000 - H -11.3873520000 -16.3428510000 -35.2348850000 - H -14.8473200000 -5.4875860000 -18.6548290000 - H -15.5275470000 -4.1724780000 -18.9705490000 - H -33.5082360000 -13.1972840000 -22.5914420000 - H -33.9245790000 -12.7668900000 -21.2010050000 - H 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-2.5975630000 -23.5152890000 - H -20.3369640000 -9.1710280000 -26.6227930000 - H -20.1750660000 -9.8197510000 -27.9810430000 - H -23.4025730000 -11.0540970000 -25.3482790000 - H -22.0542100000 -10.8430010000 -24.6931070000 - H -26.4644270000 -60.4230970000 -10.9185090000 - H -25.9915980000 -61.1005670000 -9.6499030000 - H -35.0252230000 -10.9527570000 -12.3074090000 - H -36.4488950000 -11.2988440000 -12.6885650000 - H -27.1428940000 -16.8932420000 -9.4241270000 - H -27.1215470000 -17.9435530000 -8.3340420000 - H -21.7224430000 -2.4161490000 -23.5287170000 - H -20.7648530000 -3.5580370000 -23.2622430000 - H -8.0649270000 -13.5936390000 -20.9311900000 - H -8.9534650000 -13.0909330000 -19.8132980000 - H -4.5993730000 -15.7082460000 -26.3085820000 - H -5.7325080000 -16.6725420000 -26.5879280000 - H -30.0029980000 -3.9859910000 -23.8293590000 - H -31.4669070000 -3.9986130000 -23.4437370000 - H -22.7930310000 -13.0841440000 -23.5636130000 - H -23.0169340000 -13.7406090000 -24.9092790000 - H 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-33.4078590000 -24.7113690000 - H -4.0648050000 -32.4302550000 -25.1423160000 - H -23.0573440000 -3.8640440000 -16.5690570000 - H -23.7392210000 -4.7758970000 -17.5667850000 - H -11.3506840000 -24.6377580000 -19.7689640000 - H -12.0607090000 -23.3030930000 -19.6887840000 - H -57.7208570000 -7.8843480000 -60.0226860000 - H -56.9761830000 -8.4423760000 -61.2168220000 - H -22.2068200000 -8.6020530000 -9.6031180000 - H -22.0323000000 -7.6564130000 -8.4338440000 - H -29.5945470000 -4.3213420000 -7.7528850000 - H -29.1702970000 -4.3537790000 -9.2057630000 - H -23.8380470000 -6.4802530000 -6.7178520000 - H -25.0174480000 -6.1267970000 -5.8369570000 - H -14.2918660000 -26.5215430000 -18.2510860000 - H -15.6079020000 -26.8085540000 -17.5600220000 - H -26.8556130000 -16.1777980000 -11.4944990000 - H -26.4119890000 -14.8782380000 -10.8571320000 - H -19.2648430000 -15.4212780000 -2.4744740000 - H -20.3424370000 -14.3617490000 -2.5643820000 - H -10.9351170000 -58.8475070000 -2.4356990000 - H -12.1672540000 -57.9953670000 -2.6538540000 - H -19.9315760000 -25.5897030000 -15.6730500000 - H -20.3885220000 -26.9980130000 -15.9888920000 - H -15.5742540000 -9.6803520000 -14.9468920000 - H -14.7068160000 -9.1292180000 -16.0585110000 - H -22.1099450000 -12.2020070000 -8.3339300000 - H -22.4112740000 -12.5934440000 -9.7649690000 - H -27.7956290000 -25.5706500000 -5.9498120000 - H -28.4158150000 -26.8686450000 -6.4214840000 - H -19.6737960000 -17.5155550000 -14.3142020000 - H -19.8244330000 -18.6403610000 -15.3162080000 - H -22.8828270000 -16.4308560000 -8.4135760000 - H -22.6522840000 -16.0100650000 -6.9777210000 - H -32.3051070000 -5.5313910000 -5.2440560000 - H -31.0673660000 -4.7493800000 -4.8588930000 - H -16.7776020000 -19.2534370000 -10.4786050000 - H -16.7463690000 -18.6618760000 -9.0854170000 - H -28.8948800000 -2.4389940000 -1.3739040000 - H -29.6357810000 -3.4918170000 -2.1704750000 - H -15.1045820000 -17.3288240000 -11.0478640000 - H -16.2437380000 -16.4526190000 -11.5237660000 - H -28.5073220000 -6.8423900000 -9.4350200000 - H -27.7036420000 -7.4234760000 -10.5788440000 - H -25.4655680000 -31.0608750000 -10.5987780000 - H -25.3841620000 -30.0079230000 -9.5140840000 - H -22.6717540000 -5.7209400000 -9.5898430000 - H -22.4028870000 -4.2423500000 -9.4071510000 - H -25.7698860000 -33.3078080000 -13.9770710000 - H -26.1242430000 -34.3057440000 -15.0589440000 - H -16.0869040000 -21.0532310000 -18.0866320000 - H -15.4234060000 -20.5379380000 -19.3460520000 - H -23.7299960000 -2.0169000000 -3.1801620000 - H -24.3152900000 -1.1550040000 -4.2785520000 - H -22.7016090000 -8.4244650000 -6.2776290000 - H -21.9746480000 -7.0970400000 -6.2406590000 - H -29.5073250000 -13.1235460000 -11.2766870000 - H -30.7190990000 -12.3985410000 -10.7309150000 - H -26.7097080000 -10.8218850000 -8.1495760000 - H -25.8873130000 -11.4525770000 -7.0460410000 - H -24.0842590000 -23.6862850000 -62.1878000000 - H -22.9993410000 -24.3874720000 -61.3983810000 - H -19.1112890000 -5.3959020000 -11.0673800000 - H -20.0224940000 -4.1869440000 -11.0723470000 - H -24.8697800000 -20.7696960000 -8.2665720000 - H -23.4277600000 -20.7288720000 -7.8074380000 - H -23.0145460000 -60.8901600000 -10.6860030000 - H -22.3235060000 -62.0384740000 -9.9819200000 - H -17.4886450000 -5.3515180000 -20.1849380000 - H -18.8275190000 -4.6599590000 -20.0398200000 - H -11.0573630000 -34.2498720000 -15.1053140000 - H -12.5669140000 -34.3369410000 -15.1799490000 - H -21.0778960000 -16.2490220000 -12.6119270000 - H -20.5706930000 -16.5618850000 -11.2202530000 - H -26.5904780000 -58.6831940000 -4.4962970000 - H -26.9390060000 -57.4527460000 -5.3064950000 - H -27.8981130000 -14.8525620000 -6.7874680000 - H -27.9468960000 -13.5710330000 -5.9829820000 - H -15.7393910000 -58.1973730000 -13.6196040000 - H -14.9314150000 -57.1920620000 -12.8268740000 - H -27.8874420000 -7.8586130000 -2.8939850000 - H -29.1531060000 -8.3128200000 -2.1985090000 - H -26.8266900000 -17.3601860000 -13.9804370000 - H -25.9985680000 -17.0185380000 -15.2008420000 - H -21.6560820000 -14.8716540000 -31.3030060000 - H -20.4501330000 -15.5892700000 -31.8709940000 - H -25.3609080000 -36.6778440000 -18.4658780000 - H -26.7458330000 -37.2870710000 -18.4137160000 - H -4.6755600000 -7.7196070000 -10.8190490000 - H -4.2412470000 -8.3200180000 -12.1391910000 - H -21.8170780000 -7.4486090000 -59.3431400000 - H -22.0840370000 -6.2809910000 -60.2690430000 - H -19.2215880000 -10.8627860000 -17.1612470000 - H -19.4396930000 -11.6505240000 -18.4355290000 - H -25.9158310000 -12.7520100000 -9.4865620000 - H -24.8103860000 -12.6857000000 -10.5187880000 - H -25.9680650000 -4.8810830000 -26.3364890000 - H -27.2188010000 -4.1666620000 -26.8024900000 - H -26.7122200000 -12.0491810000 -15.5355910000 - H -26.9888520000 -13.4980300000 -15.8764800000 - H -16.4758400000 -6.4600900000 -16.9172800000 - H -16.1175100000 -7.8840580000 -16.5487570000 - H -13.9301840000 -7.2617330000 -8.1824300000 - H -13.2612600000 -6.1825090000 -9.0068760000 - H -12.6902330000 -17.1522050000 -15.9838220000 - H -13.7791320000 -16.2935340000 -15.3764680000 - H -16.4375990000 -4.0208740000 -7.1381580000 - H -16.4083590000 -4.5026080000 -8.5730700000 - H -21.4758510000 -4.7929900000 -4.9883440000 - H -20.2784120000 -5.7191700000 -4.9733240000 - H -24.5545240000 -5.4455550000 -8.8572090000 - H -25.7658620000 -6.2668710000 -9.2445000000 - H -13.2109600000 -1.6405680000 -4.0852150000 - H -13.1849970000 -0.1449500000 -3.8520880000 - H -14.2533560000 -10.7297990000 -19.4876980000 - H -14.1338260000 -9.5905890000 -20.4775510000 - H -23.5606300000 -18.1949730000 -12.6268780000 - H -22.5987080000 -18.7127770000 -11.5787940000 - H -24.0513250000 -11.1020480000 -2.1439300000 - H -23.6852990000 -9.6358590000 -2.0533140000 - H -20.8134200000 -25.5936830000 -25.1637500000 - H -20.8372300000 -26.3960450000 -23.8801830000 - H -34.4675510000 -61.5405780000 -3.5583860000 - H -34.0078440000 -60.1022370000 -3.6667300000 - H -19.8199170000 -0.7153560000 -18.0605020000 - H -18.6311480000 -1.0069780000 -17.1696150000 - H -32.5051620000 -15.6801040000 -2.2925080000 - H -32.1150350000 -17.0803120000 -2.7157260000 - H -22.4603590000 -6.2367880000 -14.6546330000 - H -21.6919880000 -7.1512490000 -15.5848280000 - H -28.1620460000 -57.3738900000 -0.9812520000 - H -28.7866020000 -56.9951130000 0.3447770000 - H -28.4125330000 -10.5350590000 -9.7564290000 - H -27.9173640000 -9.3125870000 -9.0132830000 - H -18.0152500000 -11.2187010000 -28.3094200000 - H -19.2928480000 -12.0222170000 -28.1911000000 - H -23.5919090000 -14.0234600000 -3.2866660000 - H -24.2073040000 -13.8277060000 -1.9174090000 - H -20.5249520000 -11.4993790000 -1.9738010000 - H -20.8388000000 -10.1397080000 -2.5609040000 - H -29.1250810000 -9.6524110000 -14.2847170000 - H -27.9993970000 -10.6315940000 -14.5414910000 - H -18.9176050000 -2.8193730000 -6.4656820000 - H -18.5624880000 -3.2795040000 -7.8635610000 - H -13.3256860000 -2.4643400000 -6.3868020000 - H -14.8353050000 -2.5572760000 -6.4524560000 - H -26.9253510000 -12.0356500000 -2.3072270000 - H -26.1374510000 -10.7604720000 -2.5194270000 - H -29.5689460000 -8.7900710000 -16.7278520000 - H -30.8843520000 -9.5386550000 -16.6928800000 - H -21.2439710000 -4.8890760000 -15.6463760000 - H -20.9921130000 -4.2186860000 -16.9801830000 - H -32.2330860000 -5.6003490000 -9.3166410000 - H -30.7521400000 -5.8749010000 -9.1639550000 - H -21.0259930000 -9.5520430000 -12.0427130000 - H -19.9216830000 -8.5258880000 -11.9034340000 - H -12.3735380000 -2.6454870000 -16.4110470000 - H -11.6931040000 -1.3352730000 -16.7460740000 - H -23.0135720000 -15.6033240000 -4.6853620000 - H -21.5506260000 -15.3461420000 -4.9778380000 - H -15.1323840000 -4.8153570000 -10.3565020000 - H -15.6544690000 -6.2154010000 -10.1131950000 - H -15.4585970000 -8.7487440000 -11.0964490000 - H -15.0131860000 -9.4191690000 -9.8142500000 - H -16.0356800000 -61.1216010000 -13.7477570000 - H -15.5843490000 -62.5188970000 -13.3793020000 - H -25.0561420000 -21.1939100000 -4.7360220000 - H -25.2269260000 -22.3077560000 -3.7250440000 - H -21.3064780000 -17.6125540000 -17.0524820000 - H -21.9333260000 -18.8262420000 -17.7051050000 - H -16.3645770000 -14.0292170000 -23.8184970000 - H -15.3972530000 -12.8776840000 -23.6448520000 - H -61.6280930000 -59.1840770000 -4.2110010000 - H -62.6131440000 -58.1991930000 -4.8039390000 - H -7.6477920000 -21.9224100000 -13.3167410000 - H -8.9050380000 -22.7560840000 -13.4440710000 - H -21.2105860000 -37.3221100000 -12.3299020000 - H -20.5602530000 -36.0066090000 -12.7019500000 - H -30.5959320000 -60.2019280000 -19.1666800000 - H -30.9921320000 -59.5234340000 -20.4607300000 - H -25.1974830000 -23.7198090000 -58.3338550000 - H -24.4198590000 -23.4001650000 -59.5928320000 - H -21.5619720000 -61.9080420000 -14.3946380000 - H -22.9257330000 -62.5557200000 -14.5067280000 - H -18.4898290000 -9.3088830000 -1.0347310000 - H -17.3836350000 -8.9197160000 -1.9922160000 - H -23.1890800000 -6.2200020000 -11.5265550000 - H -24.6724020000 -6.5008150000 -11.4134330000 - H -20.9917780000 -2.5890240000 -5.2782080000 - H -22.4383220000 -2.6419360000 -4.8348030000 - H -18.9730030000 -14.2393980000 -15.9147810000 - H -19.2496420000 -13.2356050000 -17.0137650000 - H -17.9784390000 -32.0391520000 -11.9533510000 - H -16.8967530000 -33.0289950000 -12.3302620000 - H -22.3143300000 -8.2268860000 -3.0519010000 - H -22.2916350000 -9.4158830000 -3.9887390000 - H -24.6885160000 -19.4879250000 -18.0014260000 - H -25.8585240000 -18.5353780000 -17.8764050000 - H -2.6865010000 -12.2631590000 -4.1697310000 - H -1.2902220000 -12.5405460000 -3.6546020000 - H -25.9928490000 -5.6954500000 -20.1635470000 - H -25.1261590000 -4.4649860000 -20.3269530000 - H -20.2239820000 -1.3526550000 -10.7378270000 - H -20.8093860000 -2.1143980000 -9.5678090000 - H -22.2315140000 -31.6047070000 -12.5645860000 - H -21.0559450000 -31.8157910000 -13.4948440000 - H -17.7871960000 -5.5904420000 -5.1583890000 - H -18.1366470000 -7.0298280000 -4.8454230000 - H -30.3833200000 -6.8937270000 -12.8774770000 - H -28.9644770000 -6.9737470000 -13.3993730000 - H -3.5051720000 -7.0527930000 -34.7778170000 - H -3.5342270000 -5.5684970000 -35.0743230000 - H -23.8584120000 -3.3690620000 -22.3180520000 - H -24.2402440000 -2.3504740000 -21.2651620000 - H -22.9982380000 -14.9238600000 -13.1551220000 - H -23.9892180000 -13.8143880000 -13.4360600000 - H -16.8498830000 -2.4792370000 -12.1413180000 - H -18.1774020000 -3.1262300000 -11.8081690000 - H -30.4209090000 -61.7174250000 -3.4641250000 - H -31.1667750000 -61.6609340000 -2.1479230000 - H -32.7775300000 -32.1803820000 -1.9255190000 - H -34.0197630000 -31.4191820000 -1.5140260000 - H -23.2989140000 -9.9099050000 -62.6313030000 - H -22.9692190000 -9.3499320000 -61.2639610000 - H -3.1398800000 -6.9946330000 -2.2579430000 - H -1.8868820000 -7.7868590000 -1.9509110000 - H -27.0688220000 -13.8073100000 -13.8085180000 - H -26.4552550000 -13.5576110000 -12.4472390000 - H -22.5587260000 -14.8650080000 -10.1255590000 - H -23.1309370000 -14.1258760000 -11.3164210000 - H -2.2281260000 -9.4631760000 -11.0987090000 - H -2.5251670000 -10.7382470000 -11.8588780000 - H -29.2320060000 -6.0853280000 -3.0684320000 - H -28.7826520000 -5.3210690000 -4.2955770000 - H -25.8045180000 -22.6675530000 -7.0177130000 - H -27.0106550000 -23.5795670000 -7.0909100000 - H -18.8386970000 -6.7847680000 -58.9237220000 - H -18.6753920000 -6.1569310000 -60.2915840000 - H -24.8869900000 -6.4238780000 -3.5162660000 - H -25.6492780000 -5.1580690000 -3.8457210000 - H -13.3357250000 -6.8346260000 -17.5335110000 - H -13.9699430000 -5.7872130000 -16.6432360000 - H -21.6459620000 -18.7150840000 -7.2980560000 - H -21.1680850000 -19.2901610000 -8.6144210000 - H -17.4819070000 -1.1909840000 -10.3315180000 - H -17.1651920000 -2.0062510000 -9.0958290000 - H -6.2493340000 -11.7845190000 -13.3010210000 - H -7.0893020000 -13.0158520000 -13.0361300000 - H 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-19.5593860000 -23.9407040000 - H -5.9780080000 -22.4789450000 -20.0929470000 - H -6.7102810000 -23.2120000000 -21.1967140000 - H -7.9351280000 -27.0343020000 -32.7623370000 - H -8.0637690000 -27.4553860000 -31.3138770000 - H -6.8889040000 -8.3755070000 -27.1135280000 - H -7.8497250000 -9.0299800000 -28.0832620000 - H -28.6268100000 -30.8074020000 -19.6363320000 - H -29.8333150000 -31.4764600000 -20.2597120000 - H -60.8366380000 -29.9772340000 -23.3713050000 - H -59.4973240000 -29.2861420000 -23.5145650000 - H -6.0151940000 -20.5203120000 -31.5078080000 - H -6.4378830000 -20.7027800000 -30.0656100000 - H -6.4142030000 -13.6431190000 -16.5404110000 - H -5.6637310000 -12.9486560000 -17.6568370000 - H -3.4789250000 -9.6390480000 -32.6107180000 - H -4.6594230000 -9.0336850000 -33.3400020000 - H -1.7894530000 -26.9278700000 -22.6711970000 - H -1.9089400000 -27.3980120000 -24.1052770000 - H -16.2675070000 -18.2973430000 -19.2632660000 - H -15.7068980000 -18.1254280000 -20.6589950000 - H 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-0.7781220000 - H -15.2288120000 -24.2553120000 -2.2806450000 - H -8.6305990000 -25.4925960000 -28.4100350000 - H -9.1373050000 -24.6568930000 -27.2538590000 - H -62.1744840000 -15.2750350000 -39.5414410000 - H -60.6760370000 -15.0785730000 -39.6306320000 - H -7.1985360000 -33.3862820000 -20.3619080000 - H -7.7903980000 -32.4343580000 -21.3794720000 - H -2.4237040000 -22.6100300000 -23.0507080000 - H -3.5956710000 -22.3560340000 -23.9747610000 - H -60.7768490000 -34.1038970000 -17.0225480000 - H -61.5767450000 -33.2625060000 -17.9942080000 - H -8.2197160000 -17.0707000000 -27.7508560000 - H -8.1930540000 -15.8785020000 -28.6835120000 - H -12.7186750000 -29.5925080000 -25.1037690000 - H -11.4874680000 -28.9862510000 -25.7428910000 - H -11.5793570000 -27.8502780000 -33.7293550000 - H -13.0914630000 -27.9228430000 -33.7421380000 - H -13.0003890000 -31.7147480000 -21.6194820000 - H -14.1579850000 -31.3359670000 -22.5185880000 - H -30.1651740000 -23.4295040000 -22.8633900000 - H -30.2056550000 -21.9918760000 -22.3906490000 - H -9.3464750000 -16.8217500000 -23.8767110000 - H -10.4150680000 -17.3512810000 -24.8092340000 - H -13.0911320000 -20.1504230000 -6.6936530000 - H -11.7553290000 -20.6234030000 -7.2263990000 - H -7.2733890000 -4.1937660000 -21.5418840000 - H -6.7878790000 -4.7826920000 -20.2344660000 - H -2.5948210000 -17.4257320000 -29.2147480000 - H -2.7955090000 -18.4317710000 -28.1014170000 - H -7.1627150000 -30.5193860000 -34.8807430000 - H -6.3665090000 -29.2864380000 -35.2519440000 - H -2.6490310000 -14.7148640000 -33.7687210000 - H -2.1042040000 -13.4432700000 -34.3836260000 - H -28.9085710000 -18.2563940000 -20.6386810000 - H -28.3430680000 -18.5253670000 -19.2603650000 - H -9.4604420000 -19.2168010000 -25.3324850000 - H -10.8309340000 -19.8584800000 -25.2889610000 - H -2.4098400000 -18.7666550000 -22.4920990000 - H -1.6716720000 -17.7164630000 -23.2946590000 - H -9.5256890000 -27.9494620000 -9.6236060000 - H -8.5111390000 -27.2442790000 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-21.4515890000 -20.4744470000 - H -12.3179120000 -20.7811760000 -20.5856860000 - H -5.6048860000 -22.1745900000 -23.7105560000 - H -5.6389880000 -23.4620970000 -22.9149070000 - H -9.1263790000 -19.2879980000 -35.1005320000 - H -8.1230990000 -20.0842830000 -35.9075360000 - H -1.6821050000 -19.8549600000 -20.1051630000 - H -2.5307190000 -18.6029800000 -20.1707020000 - H -28.2507640000 -26.1161810000 -10.2732080000 - H -28.4465830000 -24.7734860000 -9.6018510000 - H -8.1959620000 -6.3010020000 -26.2751400000 - H -7.1368340000 -5.8258410000 -27.2469250000 - H -13.6645460000 -25.5903930000 -25.4228420000 - H -13.3156840000 -24.6147410000 -24.3190780000 - H -4.8426210000 -19.0529710000 -21.7627910000 - H -3.6950280000 -19.9490620000 -21.3481280000 - H -6.8044490000 -26.7546180000 -16.1752200000 - H -6.4584440000 -25.3999210000 -15.5947280000 - H -7.0144490000 -16.0126570000 -22.8630700000 - H -7.7476900000 -16.8379180000 -21.8271190000 - H -2.4004900000 -15.7039050000 -24.8800650000 - H -2.4685190000 -15.0973740000 -23.4946450000 - H -13.5476060000 -60.2318970000 -19.1085030000 - H -14.1817790000 -59.3915310000 -20.1963930000 - H -0.4005860000 -11.9357960000 -22.2318210000 - H 0.5294500000 -12.5218740000 -23.2727060000 - H -5.6429900000 -14.4719980000 -10.2612120000 - H -5.6094790000 -15.1382500000 -11.6202120000 - H -8.2407250000 -17.6260780000 -12.5539450000 - H -9.7354360000 -17.8417320000 -12.4479790000 - H -12.0476600000 -3.0339570000 -28.1866390000 - H -12.2282760000 -1.5371890000 -28.3243270000 - H -1.1168260000 -3.0068910000 -21.8055210000 - H -2.1060140000 -3.8379250000 -21.0163530000 - H -6.8687710000 -24.3605910000 -18.7402040000 - H -7.4213330000 -25.2639860000 -17.6583320000 - H -8.3293690000 -20.3033830000 -15.6099810000 - H -8.1946480000 -21.6607200000 -16.2667770000 - H -7.2334300000 -7.4663280000 -31.5957480000 - H -7.4522180000 -5.9851400000 -31.8195970000 - H -4.5255480000 -11.8535150000 -25.3947700000 - H -4.7629410000 -10.3812320000 -25.6553860000 - H -15.7414050000 -20.9435810000 -3.3661770000 - H -16.0300870000 -22.3613730000 -3.8116240000 - H -0.6511510000 -25.9911540000 -20.6904970000 - H -2.1500290000 -26.1673740000 -20.5713010000 - H -17.0240040000 -27.8165880000 -10.1553050000 - H -16.1812710000 -28.8234240000 -9.4016610000 - H -61.9772650000 -31.1454290000 -21.6900280000 - H -63.1129440000 -30.5525960000 -22.4966740000 - H -12.5097070000 -21.9011210000 -27.9189880000 - H -12.7747160000 -21.0843080000 -26.6721990000 - H -9.1052620000 -27.0489520000 -25.5544120000 - H -8.2058740000 -26.2835900000 -24.6071970000 - H -4.4108500000 -21.4034920000 -17.3823840000 - H -3.8075250000 -22.5293810000 -16.5698160000 - H -13.4715250000 -25.4673030000 -29.4687410000 - H -13.7661340000 -25.9469550000 -28.0633810000 - H -12.1556790000 -27.8645150000 -13.4578290000 - H -12.5289130000 -27.9184880000 -11.9916510000 - H -13.9548490000 -26.8753450000 -6.2531650000 - H -12.7741920000 -27.8083650000 -6.4187520000 - H -6.3757950000 -25.3955090000 -21.3437690000 - H -7.4430160000 -25.2162850000 -22.4024530000 - H -15.4727830000 -17.3406660000 -26.2158000000 - H -15.3026810000 -16.8241020000 -24.8029590000 - H -12.1081930000 -13.1368180000 -5.6544630000 - H -11.8719370000 -11.6420810000 -5.6115710000 - H -9.0409030000 -19.7699430000 -32.6191990000 - H -8.3579680000 -20.9328730000 -31.9313840000 - H -2.3893850000 -10.2668280000 -8.1987790000 - H -3.4001370000 -10.5613240000 -9.2866880000 - H -12.6749650000 -21.0222140000 -24.2421470000 - H -11.4085730000 -21.8406800000 -24.3772810000 - H -14.3356950000 -22.5135410000 -23.1945360000 - H -13.0666260000 -23.1870690000 -22.7173370000 - H -7.6908020000 -13.9687440000 -23.5984900000 - H -8.8513530000 -14.8149610000 -24.0769600000 - H -33.5588610000 -15.0833010000 -21.4843630000 - H -32.2751440000 -15.8429810000 -21.2258060000 - H -31.9548740000 -12.2205400000 -23.6876880000 - H -32.6865980000 -13.3397710000 -24.3974760000 - H -13.0333760000 -15.2898220000 -22.8147960000 - H -12.2846380000 -15.1672010000 -21.5047380000 - H -13.2645880000 -19.1296030000 -22.3744510000 - H -13.2080460000 -18.3788970000 -21.0610050000 - H -20.2050060000 -18.7185740000 -29.7320480000 - H -19.4418020000 -20.0109150000 -29.9302070000 - H -16.6640400000 -26.5045250000 -15.3697770000 - H -17.6462110000 -26.3247540000 -16.5077220000 - H -8.3994240000 -21.3018820000 -20.7747800000 - H -8.9033980000 -21.6710950000 -19.3957990000 - H -29.2243240000 -25.3723960000 -13.2764180000 - H -29.1534770000 -24.8453800000 -11.8589800000 - H -12.0889180000 -20.7619190000 -29.7991910000 - H -13.5719170000 -20.5309280000 -29.6010660000 - H -15.6682410000 -19.1110350000 -31.3119160000 - H -15.9508560000 -17.9317570000 -30.4056450000 - H -4.0400300000 -13.2621060000 -20.8520780000 - H -5.3902960000 -13.1256170000 -21.5229340000 - H -6.5196560000 -9.2318050000 -20.9031250000 - H -6.0469750000 -9.1893180000 -22.3407140000 - H -6.6600620000 -62.2649540000 -13.2639510000 - H -8.0298610000 -62.1512770000 -13.8984770000 - H -6.5856420000 -18.0259270000 -19.6062000000 - H -7.4573100000 -19.0890110000 -18.9722110000 - H -14.5483830000 -30.0943960000 -32.9623810000 - H -14.1182690000 -30.1161920000 -34.4137330000 - H -3.3671330000 -23.6425580000 -8.0110580000 - H -3.0874530000 -23.0912320000 -6.6291340000 - H -13.0968830000 -24.2701670000 -33.8725800000 - H -14.5339180000 -23.8811640000 -33.5978030000 - H -30.7889710000 -21.6924480000 -9.7753940000 - H -30.1761790000 -20.3161340000 -9.6265970000 - H -16.2860160000 -27.8304400000 -33.1906690000 - H -16.4950070000 -26.3527480000 -33.4449230000 - H -11.8658050000 -21.2166050000 -15.2016870000 - H -12.6022780000 -20.1757140000 -14.3855680000 - H -7.0649300000 -35.2238190000 -24.4749300000 - H -6.3185040000 -35.8981530000 -25.6063080000 - H -17.1835560000 -20.4638590000 -28.2744460000 - H -17.0787160000 -19.8286380000 -29.6446280000 - H -8.2835240000 -13.7430170000 -30.0253980000 - H -8.6328060000 -13.0105070000 -31.3034150000 - H -8.5223660000 -15.2911730000 -19.5592260000 - H -7.1083810000 -15.8320400000 -19.5574270000 - H -23.2807610000 -32.0284210000 -0.6681480000 - H -22.9034150000 -31.9450440000 0.7955980000 - H -11.3259060000 -22.1367960000 -4.6713290000 - H -12.3666580000 -22.0320830000 -5.7657540000 - H -15.4685010000 -11.9975100000 -14.0204300000 - H -16.3303330000 -12.7872970000 -14.9823960000 - H -1.4972760000 -24.2841150000 -21.6566510000 - H -1.2798900000 -23.0525630000 -20.8034690000 - H -4.3455470000 -27.1998000000 -11.0251450000 - H -5.4614520000 -28.1311190000 -10.6017120000 - H -6.8020990000 -28.2767650000 -5.2540510000 - H -6.1042690000 -27.1018960000 -5.9056740000 - H -2.2292320000 -7.3545580000 -6.3583640000 - H -1.8990630000 -5.9306970000 -5.9640240000 - H -3.7082820000 -19.6236540000 -0.7910810000 - H -5.0081380000 -19.7431200000 -1.5578920000 - H -3.7274450000 -2.8866750000 -17.8507660000 - H -4.8670460000 -3.6045520000 -17.1594950000 - H -12.6370610000 -31.5890690000 -8.5610850000 - H 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-16.0900180000 -19.9904340000 - H -14.3954450000 -33.2535740000 -11.8870710000 - H -15.2492500000 -34.5025180000 -11.9423060000 - H -18.3779330000 -23.9283710000 -16.6899620000 - H -19.0620000000 -24.5021580000 -17.9125480000 - H -2.4842310000 -20.5665930000 -10.9058770000 - H -2.2163200000 -19.7195640000 -12.1317070000 - H -6.7234200000 -22.3445890000 -8.1060150000 - H -5.3804270000 -21.9024410000 -7.5649320000 - H -5.7369420000 -20.9251440000 -12.4997460000 - H -6.0078840000 -19.9761310000 -11.3517650000 - H -22.5031790000 -28.8151820000 -11.6632470000 - H -21.6011530000 -27.7154010000 -12.1816360000 - H -11.2629440000 -29.9592450000 -9.7466530000 - H -10.2947110000 -29.7536340000 -10.8921420000 - H -9.8081780000 -27.3689300000 -12.3526970000 - H -9.1788370000 -26.3052340000 -13.2269830000 - H -1.7929010000 -27.4268400000 -8.1522920000 - H -2.4579610000 -28.3282920000 -9.1706120000 - H -25.8995640000 -13.5785660000 -5.1519720000 - H -24.5434850000 -13.1666050000 -5.6841680000 - H 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-19.4923680000 - H -4.7068010000 -23.6297330000 -18.5472100000 - H -16.5007440000 -14.6963300000 -6.2790030000 - H -16.6826030000 -15.8803310000 -5.3532800000 - H -6.7928610000 -2.5867640000 -2.3420310000 - H -8.0677370000 -2.5891960000 -3.1584750000 - H -15.5653900000 -28.7501920000 -2.9715340000 - H -15.9868710000 -29.9594510000 -2.1641030000 - H -17.9439730000 -29.4969420000 -41.0365010000 - H -19.2852990000 -30.0200780000 -40.5684560000 - H -19.1231550000 -20.4091230000 -4.5958680000 - H -18.2159290000 -21.2116550000 -3.6876940000 - H -10.1474660000 -37.1304580000 -13.5523830000 - H -10.9057890000 -35.8432570000 -13.3075280000 - H -9.2516190000 -22.7675370000 -10.5103580000 - H -7.7929400000 -22.5264300000 -10.8359590000 - H -2.8380540000 -12.8024600000 -27.8839300000 - H -3.8832820000 -13.6144680000 -28.6188030000 - H -12.5902730000 -20.0173230000 -16.8379150000 - H -12.7793700000 -20.8524930000 -18.0863650000 - H -13.0277870000 -24.3831580000 -12.6609790000 - H -12.7707800000 -25.7609620000 -13.2332530000 - H -30.4151720000 -14.6622100000 -9.8291510000 - H -30.5749560000 -15.6162460000 -8.6646000000 - H -3.6254660000 -1.3425570000 -9.5888070000 - H -3.3601720000 -2.8161810000 -9.3653210000 - H -4.3582490000 -24.5043200000 -14.5733600000 - H -4.1858380000 -26.0016810000 -14.4316560000 - H -6.5309550000 -17.9942210000 -10.7991340000 - H -7.5576170000 -17.3069520000 -9.9241940000 - H -16.0635130000 -33.4573510000 -8.6228960000 - H -16.0187020000 -32.9459300000 -10.0470930000 - H -60.6302720000 -14.5227060000 -6.0200620000 - H -61.4553250000 -13.7412390000 -7.0203080000 - H -32.6849720000 -19.3450540000 -2.5250150000 - H -31.6583700000 -18.8598930000 -3.5263160000 - H -17.0981920000 -22.3083620000 -7.8486000000 - H -16.3702850000 -21.7541430000 -6.6424130000 - H -20.7133280000 -28.6823740000 -17.4350150000 - H -20.1734410000 -27.7928440000 -18.5346290000 - H -60.7156760000 -4.0845230000 -8.2187580000 - H -61.7392140000 -4.1063870000 -9.3340100000 - H -62.1303820000 -16.4327170000 -27.1676540000 - H -61.7557850000 -17.8995400000 -27.1661140000 - H -17.6499040000 -31.2054340000 -1.2837930000 - H -18.0556090000 -29.8880050000 -1.9096360000 - H -8.4860070000 -31.1685570000 -16.2701940000 - H -9.6018250000 -30.1539720000 -16.1380500000 - H -6.9872550000 -24.0251250000 -12.5215820000 - H -7.8402130000 -25.0608510000 -11.8204190000 - H -20.7532250000 -20.3173610000 -12.7948740000 - H -21.9402580000 -20.8938210000 -12.0528890000 - H -5.4405900000 -24.8486040000 -4.1257600000 - H -4.4022230000 -23.9217800000 -4.7213160000 - H -5.0139350000 -25.3359480000 -11.9147470000 - H -3.7636360000 -24.5452010000 -12.2362530000 - H -18.4154350000 -24.0300000000 -61.8680230000 - H -19.6048500000 -23.7174630000 -62.7509200000 - H -9.2820920000 -23.9473890000 -8.6432390000 - H -9.3707510000 -25.3818410000 -9.1190350000 - H -25.0440720000 -26.4499780000 -16.5288780000 - H -23.6299810000 -26.1224530000 -16.0988000000 - H -60.1677900000 -62.9952050000 -18.0998880000 - H -59.0003440000 -62.3516820000 -17.3823630000 - H -9.1064130000 -13.9445830000 -10.8740770000 - H -7.7069210000 -14.4966560000 -11.0429970000 - H -8.9732830000 -30.1380740000 -8.0354290000 - H -8.8561890000 -31.5636840000 -8.5312320000 - H -8.9790310000 -25.3097600000 -19.2440140000 - H -9.9644190000 -26.4557230000 -19.3316210000 - H -18.0141130000 -24.6842560000 -12.5965470000 - H -18.5199810000 -24.3611890000 -11.2067200000 - H -12.4311400000 -18.8560280000 -2.6768030000 - H -12.1563240000 -19.6284900000 -1.4041380000 - H -15.7873630000 -20.3743130000 -15.3145330000 - H -15.8977660000 -21.5472250000 -14.3637510000 - H -11.5030580000 -22.6817030000 -10.6180880000 - H -11.2570230000 -21.1975600000 -10.7874440000 - H -15.0318010000 -24.0818060000 -26.8374740000 - H -13.5713760000 -23.7329200000 -27.0306950000 - H -16.7676660000 -30.4499910000 -16.4955740000 - H -18.1932670000 -30.0587360000 -16.8218800000 - H -15.6671830000 -25.7019960000 -8.9820220000 - H -14.3742750000 -26.3634580000 -9.4095150000 - H -13.1558520000 -18.8544970000 -4.7036660000 - H -13.9462890000 -20.1395130000 -4.5778170000 - H -2.7241880000 -22.8296820000 -4.4155770000 - H -2.0548250000 -24.1305070000 -4.8050660000 - H -61.8118300000 -16.6241420000 -4.4387720000 - H -62.6966420000 -17.7753300000 -4.0100900000 - H -16.7353100000 -16.8043120000 -3.3667680000 - H -16.4295740000 -17.9200540000 -4.3432620000 - H -15.9435640000 -8.2689530000 -8.1622820000 - H -15.0245490000 -9.1873350000 -7.3851830000 - H -19.4377690000 -29.2435340000 -6.1973930000 - H -18.6746650000 -28.7609830000 -4.9821930000 - H -20.7773500000 -8.9582480000 -62.6670040000 - H -19.8550990000 -9.2391050000 -61.4997550000 - H -18.7153650000 -26.9089580000 -6.4348220000 - H -19.0403330000 -26.5642460000 -7.8726900000 - H -32.2381020000 -0.6674450000 -58.4709220000 - H -33.4358000000 -0.7241000000 -57.5466900000 - H -22.0379830000 -13.2661510000 -5.8900370000 - H -20.6994570000 -12.9999880000 -6.5453230000 - H -17.4509290000 -27.6856030000 -19.1660260000 - H -16.7627330000 -27.4644670000 -20.4962060000 - H -10.5712950000 -27.3788990000 -7.4680050000 - H -10.5362820000 -28.5618190000 -6.5238820000 - H -10.0392310000 -13.9345560000 -8.7679580000 - H -10.0713380000 -15.3881250000 -9.1898590000 - H -15.7173150000 -29.9097420000 -4.7204150000 - H -16.8207430000 -29.5094070000 -5.6764860000 - H -4.0852050000 -24.9653760000 -9.9590710000 - H -3.8935740000 -25.9104380000 -8.7920100000 - H -2.3889500000 -28.0836930000 -17.5307360000 - H -3.7145330000 -27.7202920000 -16.8961770000 - H -4.0165340000 -15.3958110000 -2.2530390000 - H -4.2670410000 -13.9758450000 -2.7143830000 - H -9.7064690000 -30.8526910000 -12.6990150000 - H -11.1625770000 -30.4777290000 -12.8752150000 - H -3.7016440000 -20.3022930000 -60.6632860000 - H -2.3925680000 -20.1626310000 -59.9158160000 - H -19.3226900000 -15.0518410000 -20.3119150000 - H -20.1967500000 -15.7378440000 -19.2836570000 - H -12.2116190000 -27.3892830000 -9.6216930000 - H -11.9468420000 -26.4068920000 -8.5006680000 - H -6.1742810000 -29.6430590000 -8.9375060000 - H -5.2097250000 -30.6638740000 -8.3722950000 - H -20.7899380000 -20.6245960000 -6.6745340000 - H -20.7461860000 -21.6825940000 -5.5925820000 - H -12.8126600000 -24.8209240000 -18.1300200000 - H -13.6101140000 -24.4434770000 -16.8997790000 - H -11.4598070000 -25.2045830000 -35.5887700000 - H -12.5343930000 -26.0175790000 -34.8987010000 - H -6.6683170000 -11.4938070000 -22.5066950000 - H -5.2877880000 -11.5369150000 -23.1265150000 - H -30.0721480000 -61.3239220000 -16.5637390000 - H -30.8233050000 -61.3543620000 -15.2496870000 - H -13.8326400000 -62.5035420000 -22.9642830000 - H -15.3383480000 -62.5925660000 -22.8346160000 - H -6.8493950000 -61.7269530000 -28.6524970000 - H -6.4814410000 -60.2965110000 -28.9846710000 - H -2.3185360000 -4.8380410000 -33.2167720000 - H -2.3789720000 -3.5319390000 -32.4536610000 - H -58.3754520000 -2.5470160000 -18.2651460000 - H -59.6963830000 -3.2050780000 -18.6027710000 - H -9.9606930000 -6.9144490000 -12.8921790000 - H -9.8498180000 -7.7351470000 -14.1594820000 - H -60.8950860000 -1.2873860000 -20.4140570000 - H -62.0210710000 -0.9106420000 -19.4748450000 - H -5.0081120000 -30.9475160000 -16.2883500000 - H -5.8297440000 -31.9053980000 -15.4521220000 - H -7.0468610000 -5.7028120000 -4.8482080000 - H -7.2697910000 -5.8028910000 -6.3422560000 - H -5.2184360000 -6.2540040000 -18.3823680000 - H -6.3732020000 -5.4592910000 -17.8106680000 - H -6.4997810000 -61.2505230000 -31.9677930000 - H -5.8669240000 -62.6235320000 -31.8888470000 - H -25.7489450000 -3.4500270000 -17.2229940000 - H -26.4969650000 -4.1319900000 -18.3487330000 - H -10.9268570000 -4.4437820000 -9.2201690000 - H -11.8673760000 -4.5458870000 -10.4020710000 - H -12.8143140000 -0.6833480000 -21.0025990000 - H -12.3158920000 -2.1095030000 -20.9048690000 - H -3.9909150000 -2.8381210000 -24.0317980000 - H -3.8028010000 -3.5381430000 -25.3608870000 - H -15.6752590000 -4.6786630000 -29.8897920000 - H -15.8298010000 -6.1637540000 -30.1398260000 - H -4.4321910000 -18.8686510000 -11.6880680000 - H -4.5254250000 -17.3597380000 -11.7679780000 - H -17.5573710000 -11.5166260000 -25.6213800000 - H -18.5559870000 -11.7792710000 -24.5142770000 - H -10.5970770000 -0.0186640000 -13.5550810000 - H -11.0227270000 -0.8907030000 -14.7170900000 - H -63.1486380000 -8.7513300000 -15.3760860000 - H -62.0314440000 -9.7227800000 -15.6924040000 - H -0.9028610000 -60.5739370000 -21.1028530000 - H -1.6343930000 -61.7316320000 -21.7482210000 - H -1.5213920000 -6.9514060000 -37.6466450000 - H -1.6207590000 -7.9729250000 -36.5337570000 - H -4.7168250000 -7.4403650000 -23.8403670000 - H -4.5111920000 -7.1949180000 -22.3607160000 - H -6.6863140000 -0.3618890000 -16.8235860000 - H -6.7068080000 -1.5678810000 -15.9086770000 - H -11.8332620000 -11.2024720000 -24.4332410000 - H -13.2016640000 -10.5957200000 -24.6595700000 - H -2.6770320000 -29.9984200000 -19.5848750000 - H -2.9458720000 -30.5830840000 -20.9552000000 - H -1.0622430000 -14.1345070000 -16.3762090000 - H -0.2396040000 -14.1673220000 -17.6466740000 - H -1.7974680000 -5.6192000000 -25.9757660000 - H -0.4580010000 -5.6885230000 -26.6778460000 - H -57.1722250000 -15.9897090000 -5.2836890000 - H -57.6052230000 -14.5661750000 -5.5629000000 - H -16.1327690000 -58.1248880000 -23.4187060000 - H -17.4163320000 -58.8218160000 -23.0203930000 - H -61.2585590000 -9.4728280000 -31.9004280000 - H -62.6020720000 -10.1701730000 -31.9244040000 - H -4.7216290000 -21.0988280000 -33.6041570000 - H -5.7412550000 -22.0293620000 -32.9825740000 - H -33.9105980000 -3.7659020000 -16.9831950000 - H -33.3994710000 -3.0071160000 -15.7770080000 - H -5.5796430000 -31.7619720000 -23.3125830000 - H -6.5275290000 -30.5817110000 -23.2928000000 - H -2.0686370000 -6.4839190000 -22.1747520000 - H -2.1902570000 -6.0540710000 -20.7282620000 - H -4.9624550000 -27.9090720000 -30.7835990000 - H -5.7102870000 -27.1195320000 -31.8368180000 - H -5.6423750000 -15.1798270000 -24.2337030000 - H -5.4963240000 -13.8543770000 -23.5169420000 - H -57.1880440000 -62.4877030000 -21.7547140000 - H -57.9572210000 -61.8779600000 -22.9073080000 - H -61.8481000000 -3.4001440000 -23.4481400000 - H -61.8096050000 -2.0345420000 -22.7958030000 - H -4.2375220000 -4.5999350000 -22.1521190000 - H -5.0349130000 -3.5353270000 -21.4291590000 - H -2.8572710000 -16.2760240000 -19.9640830000 - H -1.7046570000 -16.6569800000 -20.8686550000 - H -9.4369860000 -14.3803680000 -17.3881180000 - H -10.4682090000 -13.7380880000 -18.2914180000 - H -3.5608270000 -14.4431610000 -18.9963060000 - H -2.2104620000 -14.6946950000 -18.3597980000 - H -22.2739180000 -11.1551470000 -21.3055810000 - H -22.0315190000 -12.4111030000 -20.4958210000 - H -7.1568150000 -27.5159510000 -13.0383960000 - H -5.7472590000 -27.9412190000 -12.6859860000 - H -16.3750960000 -19.5616150000 -6.9769840000 - H -15.4711010000 -19.9285270000 -5.8193730000 - H -6.7370550000 -16.5443880000 -33.3017230000 - H -6.9617550000 -16.0899660000 -34.7282240000 - H -31.3847580000 -17.2246780000 -15.8414490000 - H -32.5596440000 -16.3648300000 -16.2564190000 - H -4.1454230000 -11.0022080000 -1.8613280000 - H -4.9400340000 -10.0265080000 -1.0196050000 - H -30.0861890000 -32.3869720000 -30.4296180000 - H -28.8254970000 -32.6790910000 -29.6439870000 - H -32.0589270000 -7.6595260000 -8.3148860000 - H -32.0248400000 -7.8838580000 -6.8180870000 - H -3.2237750000 -5.4254090000 -29.2815750000 - H -3.5247270000 -3.9436050000 -29.2068740000 - H -56.9687160000 -61.3928610000 -16.4152990000 - H -56.4828890000 -61.1080650000 -17.8205600000 - H -1.1726140000 -15.1681490000 -57.2854410000 - H -2.2318650000 -14.2406570000 -57.8418930000 - H -2.2846610000 -6.6536640000 -33.2148420000 - H -1.1497360000 -7.6264720000 -33.4546030000 - H -9.8808970000 -5.1643870000 -27.8913090000 - H -10.0016300000 -5.4633230000 -26.4121350000 - H -6.4338000000 -3.1988860000 -29.1286930000 - H 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-59.7696100000 -16.8224270000 - H -12.3581810000 -12.3501820000 -19.3100110000 - H -13.2913740000 -12.9823650000 -20.3206500000 - H -59.5583470000 -9.3232920000 -28.9828300000 - H -60.6953370000 -9.5197580000 -29.9629070000 - H -15.6134010000 -13.7873830000 -1.4910630000 - H -15.2068780000 -15.1553400000 -1.9963640000 - H -7.7534680000 -11.2384300000 -34.2487440000 - H -8.6246750000 -10.0983490000 -34.7315570000 - H -10.8982410000 -4.1154530000 -17.6492770000 - H -12.2914310000 -4.7028800000 -17.5728060000 - H -10.5013950000 -6.5813430000 -20.5749880000 - H -9.5074450000 -5.8469110000 -21.4493840000 - H -15.1050740000 -10.4953670000 -5.6725610000 - H -14.6751400000 -9.1181400000 -5.2139770000 - H -18.3172130000 -6.0366850000 -24.1173270000 - H -17.3256130000 -7.0218150000 -24.6988270000 - H -3.6079790000 -33.5405080000 -14.5876520000 - H -4.4379310000 -32.6656190000 -13.6724230000 - H -17.0122000000 -60.2530390000 -30.2107890000 - H -18.1078260000 -59.2979110000 -30.6341450000 - H 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-27.9678390000 - H -6.5462530000 -14.9879490000 -27.1944690000 - H -5.0118140000 -7.7383050000 -25.9767120000 - H -6.0561400000 -6.6495830000 -25.8503680000 - H -10.7335700000 -12.0590520000 -13.5825420000 - H -10.5301920000 -13.3277140000 -14.3831840000 - H -11.1266470000 -5.1833510000 -29.7890030000 - H -9.7496370000 -4.6410150000 -30.1077640000 - H -10.0589270000 -11.0282470000 -5.8657350000 - H -9.2813840000 -10.9318790000 -4.5703450000 - H -27.7898440000 -9.5954580000 -19.1051070000 - H -26.9449030000 -10.6604400000 -19.7712790000 - H -0.4528020000 -5.6924720000 -19.2061940000 - H -0.6231300000 -7.1937050000 -19.3020250000 - H -8.2370740000 -17.9797290000 -15.9202950000 - H -7.6398190000 -17.4829150000 -17.2196630000 - H -55.4739820000 -4.0291670000 -24.6228300000 - H -55.5539490000 -5.4548080000 -25.1258710000 - H -9.1570650000 -8.2219820000 -8.3969340000 - H -7.7850510000 -7.6803350000 -8.0562090000 - H -56.1537700000 -54.7836110000 -21.3658650000 - H -55.1357550000 -55.0864060000 -22.4446860000 - H -5.4072650000 -12.2699710000 -19.4962570000 - H -6.5813850000 -11.5284430000 -18.8933680000 - H 0.2486140000 -13.1991340000 -11.9982660000 - H -0.1167510000 -12.1482260000 -10.9716230000 - H -15.5137190000 -6.4243350000 -2.4753910000 - H -16.1380330000 -6.9022860000 -1.1816800000 - H -4.7858960000 -1.1398420000 -30.2331560000 - H -4.8620560000 -0.7800020000 -28.7646160000 - H -13.4945560000 -20.4071450000 -11.9113400000 - H -14.6361220000 -20.9044610000 -12.7723860000 - H -5.1985800000 -8.5410400000 -30.3408150000 - H -3.7610020000 -9.0150120000 -30.3160130000 - H -14.1699100000 -2.5156950000 -25.2628110000 - H -15.0498520000 -1.4840220000 -24.5895740000 - H -2.9554990000 -6.3107850000 -11.9970160000 - H -2.4022460000 -6.1339450000 -13.3950630000 - H -13.2870630000 -9.2539120000 -11.4983770000 - H -12.4872750000 -8.9429910000 -12.7455980000 - H -7.0304720000 -9.3826510000 -33.0018770000 - H -6.5593960000 -8.2449870000 -33.8826180000 - H -11.9013970000 -33.4082050000 -7.9148800000 - H -11.7213880000 -32.4603330000 -6.7482470000 - H -12.5207390000 -1.2494630000 -24.9465710000 - H -11.9810070000 -2.1052360000 -26.0727310000 - H -59.0700600000 -2.6734970000 -7.4134030000 - H -58.8971070000 -1.6938110000 -8.5545420000 - H -10.5971060000 -17.6715760000 -9.6593440000 - H -10.0044610000 -17.5336470000 -8.2731110000 - H -7.7329640000 -15.4478110000 -8.7891750000 - H -7.4616400000 -16.5078200000 -7.7429150000 - H -2.6533530000 -5.2408100000 -9.0339450000 - H -1.6389220000 -4.1600730000 -8.7259950000 - H -5.2285010000 -2.4395470000 -11.5479490000 - H -5.2137650000 -1.1410110000 -12.3260770000 - H -6.1555150000 -16.9340160000 -15.2954690000 - H -5.6826920000 -17.6370810000 -14.0408640000 - H -3.6154530000 -8.1919740000 -8.5891940000 - H -3.7308150000 -6.9199070000 -7.7765240000 - H -5.6252930000 -62.1019680000 -10.8110040000 - H -5.7322790000 -60.8632130000 -11.6746800000 - H -8.4136970000 -7.2601860000 -19.7405320000 - H -7.1116280000 -7.2771580000 -18.9683770000 - H -7.6811150000 -11.6457930000 -2.5742600000 - H -8.3568020000 -12.9997880000 -2.5291110000 - H -11.6147090000 -9.5102380000 -5.5978560000 - H -11.2341450000 -9.3398580000 -7.0532030000 - H -19.8928540000 -10.1516220000 -10.2537960000 - H -20.7830330000 -10.7540840000 -9.1877210000 - H -10.8463880000 -10.3683210000 -11.5240050000 - H -9.4303070000 -10.9008920000 -11.5785600000 - H -5.7167730000 -13.9982510000 -4.5518970000 - H -5.8852870000 -12.8206300000 -3.6155710000 - H -11.4033650000 -4.7496350000 -15.3578210000 - H -10.9832580000 -5.6564510000 -14.2206800000 - H -60.6408530000 -60.5949710000 -14.5670600000 - H -59.4155100000 -60.4931840000 -13.6838440000 - H -1.5650040000 -2.6288840000 -16.5509600000 - H -0.6984850000 -1.7924530000 -17.4682510000 - H -5.3454320000 -28.6264890000 -15.6357360000 - H -4.0258200000 -29.0393310000 -15.0192280000 - H -22.4504420000 -7.3405430000 -62.6513840000 - H -22.9482580000 -5.9212490000 -62.4791010000 - H 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- H -12.6342200000 -19.3400430000 -9.9664880000 - H -13.0098400000 -20.7298680000 -9.4983090000 - H -3.0545680000 -25.6143160000 -3.3480720000 - H -4.0833250000 -26.6955170000 -3.0939920000 - H -9.1666610000 -14.6925690000 -13.0084950000 - H -9.5443750000 -15.9803940000 -13.7090200000 - H -12.2094540000 -26.0863980000 -16.4793110000 - H -11.1454500000 -27.1344100000 -16.7272240000 - H -4.8600780000 -20.0406760000 -14.5058070000 - H -6.0971010000 -20.9106020000 -14.5757850000 - H -8.0741450000 -4.3946680000 -13.9191800000 - H -8.5706960000 -5.7495690000 -14.3769740000 - H -4.7455460000 -29.4551630000 -6.7241850000 - H -3.3513480000 -30.0384300000 -6.6352680000 - H -0.4338130000 -5.8181290000 -4.0330670000 - H -1.0598270000 -7.1222420000 -3.5866490000 - H -18.1316390000 -12.8451680000 -10.2379060000 - H -18.3669650000 -11.9448230000 -9.0437970000 - H -3.2485180000 -9.9538700000 -3.7051110000 - H -4.5647690000 -10.7003430000 -3.7515450000 - H -5.0678950000 -10.4638490000 -17.8652230000 - H -4.2934810000 -9.1804600000 -18.0775740000 - H -8.4423560000 -10.3258570000 -17.4501520000 - H -8.4059690000 -9.4750610000 -18.7018370000 - H -2.4700340000 -14.1360260000 -32.2323770000 - H -3.5398800000 -13.6364800000 -31.2848650000 - H -7.8481510000 -60.7183100000 -21.9159050000 - H -8.5898050000 -59.5108110000 -21.3831850000 - H -17.1064080000 -7.0117120000 -11.9920660000 - H -15.6128480000 -6.9191550000 -12.2214260000 - H -8.2054710000 -2.7004670000 -11.1535760000 - H -7.3134710000 -2.7065450000 -12.3767670000 - H -6.6292790000 -16.1073590000 -5.1895630000 - H -5.9247220000 -17.2922120000 -5.8153560000 - H -60.0273120000 -6.6312440000 -19.1953670000 - H -60.6998330000 -5.3930620000 -19.7490050000 - H -4.6389450000 -1.8655510000 -4.9576000000 - H -5.5631570000 -1.9407570000 -3.7609080000 - H -8.7410640000 -4.4379830000 -5.5278670000 - H -10.2258580000 -4.2936850000 -5.2700700000 - H -4.5076480000 -10.2792660000 -6.9420770000 - H -5.9780050000 -10.3495370000 -6.5885170000 - H -17.8235790000 -9.7149890000 -4.8317950000 - H -16.7867850000 -8.9618070000 -5.6378150000 - H -8.3245560000 -9.1306710000 -10.0357270000 - H -8.1798560000 -8.8981110000 -11.5246440000 - H -13.8418840000 -8.9513780000 -18.3116320000 - H -12.7248710000 -8.9258530000 -17.2901010000 - H -5.3427100000 -6.0455100000 -12.2606570000 - H -6.8146060000 -5.7291680000 -12.4198640000 - H -58.7211510000 -3.8526600000 -26.7890090000 - H -57.7762040000 -2.8776940000 -27.4586440000 - H -10.7126780000 -9.2379280000 -16.0538120000 - H -10.6882430000 -9.6762870000 -17.5026530000 - H -11.6567340000 -11.8822890000 -17.2903690000 - H -12.3149980000 -13.2419340000 -17.1906170000 - H -2.9952830000 -9.5044570000 -16.0503560000 - H -2.6454090000 -9.9089470000 -14.6340690000 - H -7.8422180000 -15.4782420000 -15.9526820000 - H -8.4819250000 -14.3249550000 -15.2093120000 - H -7.7767090000 -2.4918570000 -26.1859880000 - H -8.6166110000 -3.4426710000 -27.0120690000 - H 0.2480080000 -8.0188240000 -7.7770190000 - H 0.3050390000 -8.1734120000 -6.2721120000 - H -16.6436610000 -15.0936040000 -14.9486720000 - H -17.1109060000 -14.3841010000 -13.6956020000 - H -35.4221340000 -36.2352560000 -10.3251960000 - H -35.3477700000 -35.1235580000 -9.3002610000 - H -62.8536630000 -4.3382130000 -28.2666950000 - H -62.4948130000 -5.7023680000 -28.8164240000 - H -9.8359830000 -11.3352160000 -7.8922450000 - H -11.0205900000 -11.6391080000 -8.7845750000 - H -13.9251250000 -12.1022370000 -12.1989830000 - H -15.0637330000 -11.2177120000 -11.7373740000 - H -12.2714750000 -17.2730060000 -13.1527730000 - H -12.2889710000 -16.9269910000 -11.6790490000 - H -26.7111870000 -3.3244340000 -24.5957250000 - H -26.0089830000 -2.0136170000 -24.3118870000 - H -13.5244720000 -11.0357630000 -9.3966540000 - H -13.0801650000 -12.0091470000 -8.3256690000 - H -14.0362590000 -15.5926520000 -17.6612110000 - H -15.2216790000 -14.8315370000 -17.1067950000 - H -9.0702160000 -60.7764440000 -11.5399110000 - H -8.0862940000 -59.7003000000 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16.3881680000 - H -52.9818000000 -50.9572420000 15.2265630000 - H -52.5492930000 -58.7914200000 18.2187750000 - H -53.7015790000 -59.7722890000 18.2638120000 - H -31.1519830000 -52.6664500000 2.1742090000 - H -31.7774320000 -52.6110440000 3.5517570000 - H -61.5397570000 -57.2151400000 3.5791710000 - H -62.6930470000 -58.0751910000 3.1078660000 - H -50.1215440000 -50.2498790000 12.5167230000 - H -51.5942560000 -50.5727040000 12.3796190000 - H -59.1889620000 -50.1312040000 13.3548020000 - H -60.5136750000 -49.9837780000 14.0726430000 - H -46.9159400000 -2.7383590000 2.2276540000 - H -46.4969000000 -3.1926130000 3.6096650000 - H -46.2610020000 -55.3767560000 5.2085640000 - H -47.2968660000 -54.6190620000 6.0115460000 - H -60.2675540000 -28.7659260000 8.9575450000 - H -60.7938250000 -27.3998050000 8.5719940000 - H -46.2713080000 -43.0107370000 8.7154220000 - H -46.1692540000 -44.3842060000 8.0868800000 - H -50.2078830000 -40.3720890000 7.3808950000 - H -49.5048340000 -39.8579220000 8.6191400000 - H -58.9122360000 -50.5539560000 15.9130630000 - H -58.6444100000 -50.1408640000 17.3446770000 - H -32.5321050000 -59.6592300000 4.5266370000 - H -33.9740280000 -59.4300330000 4.1263590000 - H -54.0850890000 -25.4053980000 4.9919610000 - H -52.7679900000 -25.4334430000 5.7378550000 - H -50.8923870000 -57.9414840000 17.1879950000 - H -49.5685630000 -58.6014820000 17.5101580000 - H -55.5255440000 -51.8000180000 7.5359910000 - H -54.2866560000 -51.9563240000 8.3919230000 - H -60.5836540000 -32.1199660000 61.3056390000 - H -61.2093360000 -31.6698320000 60.0026440000 - H -53.2921660000 -48.8713610000 57.6629210000 - H -52.8548770000 -48.1355110000 58.9115990000 - H -57.0890500000 -48.9267450000 2.5431300000 - H -57.9321710000 -50.1033460000 2.0996730000 - H -57.7777570000 -55.9606830000 15.6419420000 - H -58.4751450000 -55.6486690000 14.3349640000 - H -51.5372750000 -52.6335960000 2.9372970000 - H -51.6849320000 -54.1368590000 3.0387490000 - H -53.4325250000 -44.5119190000 19.4295570000 - H -53.4761800000 -45.9783280000 19.8032320000 - H -53.0524820000 -36.6781780000 4.4135700000 - H -53.6176890000 -35.5388160000 3.5924180000 - H -4.0959240000 -57.3297580000 36.9362510000 - H -3.8393760000 -56.9186630000 35.5019990000 - H -52.4474610000 -30.5719490000 5.3025830000 - H -52.2420730000 -31.4913880000 6.4876330000 - H -55.5846910000 -46.7561250000 8.3770410000 - H -56.5998150000 -46.0752960000 7.4837940000 - H -59.8328620000 -57.1779150000 9.6656290000 - H -59.9049190000 -58.1412420000 8.4999950000 - H -1.3197510000 -60.5794280000 24.3217000000 - H -0.7588820000 -61.1501780000 23.0365680000 - H -62.2068870000 -49.6394860000 12.7869890000 - H -61.9659210000 -50.8358760000 11.8911750000 - H -53.9695230000 -39.6373710000 12.6776300000 - H -54.1685850000 -38.1427550000 12.8132480000 - H -59.0060050000 -43.3405010000 5.6877020000 - H -58.0581290000 -42.1697110000 5.8382900000 - H -51.8841520000 -61.4478370000 6.1870790000 - H -50.7770600000 -61.6852030000 5.1821400000 - H -58.1014320000 -50.7735950000 23.6027750000 - H -56.6954650000 -50.4500570000 23.1439990000 - H -50.6591240000 -54.5964440000 6.8940650000 - H -51.4688240000 -55.8739770000 6.8293250000 - H -59.0651270000 -55.0346080000 2.2939080000 - H -57.8001530000 -54.2649830000 1.9786110000 - H -54.8498110000 -41.6633410000 18.2410070000 - H -54.1959500000 -41.6425820000 19.6062650000 - H -47.7809840000 -48.4054480000 8.0873170000 - H -49.2652480000 -48.5774010000 8.3308110000 - H -45.4529960000 -47.4458970000 8.8609170000 - H -45.5296600000 -47.9136940000 7.4231470000 - H -57.7642560000 -41.6454700000 19.1998060000 - H -58.2490370000 -40.5955250000 20.1767900000 - H -63.1240960000 -43.6333980000 15.2150030000 - H -62.6981050000 -44.5838730000 14.1163570000 - H -52.9798960000 -45.6992860000 17.4328780000 - H -54.2850790000 -46.2962500000 16.9511890000 - H -53.2765440000 -61.3903350000 8.0317740000 - H -54.1819240000 -61.9634110000 6.9623040000 - H -55.7611730000 -43.8890780000 12.3699160000 - H -56.5529510000 -42.7579500000 12.9908290000 - H -44.3718840000 -60.4211420000 18.4417090000 - H -44.2517720000 -59.1514180000 17.6260690000 - H -31.6559460000 -46.5412650000 5.9203850000 - H -32.7788540000 -45.6255640000 5.4816770000 - H -61.9716870000 -46.6791260000 4.5477360000 - H -62.9252890000 -47.8272410000 4.8014520000 - H -52.8746240000 -61.8750030000 2.2707550000 - H -52.8847390000 -62.9474990000 1.2023230000 - H -54.8139560000 -48.1235820000 10.0956930000 - H -56.1515700000 -48.8267070000 10.0045930000 - H -61.2910790000 -54.5476220000 13.0119320000 - H -60.6086440000 -55.8024460000 13.5135230000 - H -52.5798630000 -53.2282830000 6.2110010000 - H -53.4001480000 -53.2352360000 4.9386100000 - H -55.0526400000 -59.3253970000 32.9127610000 - H -55.1206430000 -59.2929080000 34.4247850000 - H -41.7761270000 -45.4896950000 10.2663280000 - H -42.3290370000 -44.6838190000 11.4225070000 - H -55.1591770000 -53.9877840000 8.3123340000 - H -54.4507780000 -54.4626810000 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24.1287290000 - H -52.3508850000 -57.5296440000 28.6464200000 - H -51.1011510000 -56.8738120000 28.0987480000 - H -9.9256920000 -30.7075780000 28.4227800000 - H -9.4321730000 -30.0441110000 29.6909060000 - H -50.2462010000 -53.5591420000 4.9889960000 - H -50.2646720000 -52.3602790000 5.9132690000 - H -50.9101950000 -59.0007450000 2.2286190000 - H -51.6111560000 -60.3063150000 1.9187240000 - H -57.2729810000 -57.7733620000 19.8003880000 - H -57.4737070000 -57.7501880000 18.3000320000 - H -55.5601930000 -28.3801430000 15.4859220000 - H -57.0270930000 -28.4041810000 15.1123970000 - H -25.2057220000 -52.2644870000 25.9441940000 - H -23.7952630000 -52.1573190000 26.4836510000 - H -58.9403360000 -53.6636470000 21.1227660000 - H -59.8104500000 -54.7335470000 20.4981760000 - H -48.1836090000 -45.3138460000 20.0637300000 - H -49.5983160000 -45.8180290000 20.2542520000 - H -49.1038940000 -33.8471230000 25.0166440000 - H -47.6773300000 -33.8432770000 25.5233940000 - H -27.0235980000 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23.2657240000 - H -42.4166230000 -52.9330830000 23.8332270000 - H -49.3543350000 -7.3288470000 24.3925080000 - H -48.7438830000 -8.4471980000 25.2101470000 - H -54.8909710000 -50.4062200000 19.3935880000 - H -54.9623390000 -51.6277990000 20.2849610000 - H -58.5096970000 -53.4359630000 62.5043290000 - H -58.8473560000 -52.4921320000 61.3698410000 - H -50.9109040000 -27.7974190000 21.7773770000 - H -50.5067050000 -28.5220690000 20.5111230000 - H -0.6641640000 -62.4578450000 17.3784560000 - H 0.1532510000 -61.2323560000 17.0293070000 - H -53.5604440000 -59.0926540000 24.2445690000 - H -54.4856060000 -57.8950510000 24.2031280000 - H -59.2528920000 -48.9656840000 22.6898020000 - H -60.2351490000 -49.4022620000 23.7558540000 - H -48.3849640000 -53.8097180000 3.5400340000 - H -48.6457640000 -55.1001310000 4.2875050000 - H -61.2822200000 -53.3082720000 10.7184070000 - H -62.0031750000 -52.3258180000 9.8201290000 - H -29.0692450000 -54.3990330000 31.7313320000 - H -30.0181230000 -55.3109480000 30.9830430000 - H -60.6981490000 -51.6446850000 26.4064090000 - H -61.1280660000 -51.2548070000 27.8046440000 - H -59.1611770000 -52.2979370000 18.9292960000 - H -60.1650530000 -51.3211500000 19.5037650000 - H -56.4494760000 -53.1716020000 30.5671060000 - H -55.1941080000 -52.7044850000 29.8615930000 - H -57.7584660000 -59.5680800000 25.5404160000 - H -57.7437680000 -60.2601410000 26.8867920000 - H -59.6171810000 -55.2324450000 25.8119430000 - H -60.3158640000 -56.5052830000 26.2404530000 - H -4.2754300000 -52.3500200000 29.6435680000 - H -4.2857290000 -51.0235260000 30.3730900000 - H -54.6356870000 -55.8897720000 5.1827320000 - H -55.0426540000 -57.0648000000 4.3192620000 - H -54.6865010000 -53.5334160000 32.0634760000 - H -53.8134100000 -53.6002730000 33.2984410000 - H -48.4960010000 -56.8084590000 17.3099780000 - H -48.0489160000 -55.3621030000 17.3179130000 - H -1.4645750000 -57.4586580000 34.2382580000 - H -2.5230010000 -56.4705030000 34.6800490000 - H -59.7727000000 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34.1282270000 - H -57.9553930000 -45.9819860000 32.8184530000 - H -49.8049050000 -36.7932510000 18.5208050000 - H -49.5193930000 -35.9490740000 17.2969820000 - H -55.8409160000 -30.1453870000 23.9192000000 - H -54.7412310000 -29.9563020000 22.8960500000 - H -1.9388540000 -42.4873720000 29.1629660000 - H -3.1243720000 -42.8160900000 28.2807040000 - H -50.9745720000 -36.4458710000 59.5632010000 - H -49.8625870000 -37.3706500000 59.1157970000 - H -60.0436370000 -44.7310170000 26.4894820000 - H -58.6555370000 -45.2033580000 26.8662670000 - H -58.6256940000 -41.9945200000 28.5690430000 - H -59.1692170000 -43.3723630000 28.2559480000 - H -49.9252830000 -37.6551150000 22.9538190000 - H -48.4277800000 -37.8722840000 23.0009110000 - H -45.9027330000 -45.7147870000 25.7208040000 - H -47.1683380000 -45.1881860000 25.0782850000 - H -46.4731970000 -35.1380680000 27.6937520000 - H -45.1946940000 -34.4321980000 27.2949090000 - H -2.1141050000 -47.2223880000 22.7821360000 - H -2.5126470000 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15.4466820000 - H -35.1405560000 -42.6067120000 5.7603820000 - H -33.7622130000 -42.1283880000 6.1644530000 - H -56.4262750000 -34.9887380000 3.2430470000 - H -57.2121700000 -33.7045560000 3.4016100000 - H -55.5134060000 -48.6590490000 22.6019010000 - H -56.4603430000 -48.8647900000 21.4387690000 - H -46.2945890000 -36.4527510000 22.6056960000 - H -45.8034690000 -37.8085940000 23.0665520000 - H -60.2871180000 -37.5192590000 27.3871250000 - H -61.5032040000 -36.6314220000 27.5445280000 - H -3.3699460000 -60.6379220000 33.1079740000 - H -3.7644430000 -61.9292020000 32.4232390000 - H -58.6321710000 -39.4173970000 23.4074890000 - H -57.8932970000 -40.7118540000 23.1422700000 - H -34.0058290000 -42.5339880000 30.3089810000 - H -33.5128560000 -42.0445050000 31.6540760000 - H -58.5630770000 -46.3935820000 18.6256810000 - H -59.9896010000 -46.5997330000 19.0887420000 - H -54.0973660000 -38.7909480000 23.2054180000 - H -53.7693230000 -39.6980080000 22.0385730000 - H -32.4156340000 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-30.7797410000 -51.7521430000 24.3445190000 - H -30.7010800000 -51.4907550000 25.8336070000 - H -38.2928140000 -26.5917050000 15.6333910000 - H -37.7888190000 -25.2743220000 15.0834930000 - H -38.6760460000 -5.1246260000 10.0060780000 - H -40.1390630000 -4.8223400000 9.7609300000 - H -41.9081020000 -24.6514930000 32.0848230000 - H -40.4994770000 -25.1223430000 32.3780320000 - H -36.9579120000 -53.2141840000 10.7135330000 - H -37.1920090000 -52.5859160000 12.0708740000 - H -40.3713840000 -56.7714820000 3.1661790000 - H -40.2863580000 -57.9824840000 4.0706890000 - H -30.1150830000 -41.1892150000 3.4997880000 - H -28.6569490000 -40.8411590000 3.7109750000 - H -58.1171650000 -61.3191450000 16.0672390000 - H -56.9383390000 -60.6425190000 16.7339040000 - H -37.8072810000 -52.7036000000 34.4633290000 - H -38.6074230000 -53.8921160000 33.9743530000 - H -39.7500160000 -57.8192000000 10.4231030000 - H -39.7078090000 -57.3279040000 8.9917600000 - H -33.4888610000 -41.7159120000 4.2544180000 - H 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30.7080040000 - H -33.6034410000 -54.3665440000 30.9509110000 - H -48.4949580000 -55.7010030000 24.7489060000 - H -49.0721510000 -55.2880030000 26.0861320000 - H -40.0214660000 -4.9037580000 23.2233740000 - H -41.1927520000 -4.0709480000 22.7475470000 - H -34.9838730000 -55.2770180000 23.4762000000 - H -33.9180930000 -54.3179170000 23.9621360000 - H -27.4307300000 -2.7185920000 40.3196270000 - H -26.4145720000 -3.2989180000 41.2801170000 - H -39.0140050000 -59.8098550000 26.3041890000 - H -39.4500880000 -58.7906690000 27.3352020000 - H -35.2214990000 -40.9440300000 22.9849210000 - H -36.0820390000 -42.1831710000 23.1110030000 - H -35.3294510000 -54.3632200000 33.1001080000 - H -36.5832680000 -53.6834730000 32.5923860000 - H -46.0489250000 -50.4455080000 21.3949340000 - H -45.4890880000 -50.9494390000 20.0817200000 - H -33.1938880000 -58.1059270000 28.4006990000 - H -33.9838940000 -59.1734950000 27.6740030000 - H -46.1436560000 -35.7223150000 25.7114660000 - H -45.2627320000 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- H -41.6479100000 -6.8718560000 23.1593100000 - H -42.2972990000 -8.0856850000 22.5293850000 - H -31.1602210000 -49.5493670000 31.6205480000 - H -30.2800040000 -49.6585410000 30.3936850000 - H -61.7489710000 -52.2387440000 38.1467220000 - H -60.7997900000 -51.3665190000 37.3528870000 - H -43.6719160000 -61.9712340000 29.9364860000 - H -43.1982500000 -61.5938690000 31.3239770000 - H -41.2998150000 -59.8047770000 15.6449680000 - H -39.9008900000 -60.0825660000 16.1526460000 - H -33.5232630000 -33.1275500000 21.2365530000 - H -34.7267480000 -32.8964640000 20.3476670000 - H -32.8626330000 -53.3850570000 8.5347250000 - H -33.5417590000 -54.6501550000 8.0549240000 - H -44.6678370000 -59.7028280000 39.0964470000 - H -45.6372060000 -59.8108390000 37.9386250000 - H -41.4935000000 -61.8022880000 14.9552770000 - H -42.4236480000 -62.9789080000 14.7496450000 - H -40.1912020000 -58.3942160000 20.2346430000 - H -41.3198090000 -58.0640190000 21.1881160000 - H -49.0891090000 -52.8266200000 20.9347040000 - H -50.1077420000 -53.1101990000 22.0181550000 - H -31.1978580000 -52.2711890000 36.7597610000 - H -30.8043980000 -50.8174020000 36.9133450000 - H -34.7026790000 -51.4858130000 17.6517170000 - H -35.6647380000 -52.6522130000 17.5752390000 - H -47.0014870000 -58.1814890000 30.3021100000 - H -45.7261060000 -58.4861840000 31.0587210000 - H -35.5501440000 -55.3926080000 28.4231920000 - H -36.3924770000 -56.5496740000 27.9296630000 - H -43.1576990000 -55.5700290000 16.5405930000 - H -44.1725490000 -54.5706400000 17.0536180000 - H -27.5727750000 -23.0379020000 16.7149630000 - H -28.7087530000 -22.2711320000 17.3580130000 - H -42.7208840000 -53.2705140000 26.9265050000 - H -42.7155260000 -52.2413580000 25.8162340000 - H -33.6257870000 -57.2992610000 25.9693180000 - H -34.9282740000 -56.6020130000 26.2998750000 - H -33.1995820000 -60.4850050000 15.6054190000 - H -33.7300580000 -61.8995940000 15.7025230000 - H -52.8852260000 -56.1787960000 25.2514080000 - H -52.9158300000 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- H -32.3329980000 -3.1071830000 17.4382460000 - H -29.6885030000 -58.5550500000 13.2520120000 - H -30.2697440000 -59.5464300000 12.2665070000 - H -43.5888290000 -46.1935800000 30.3605860000 - H -42.2582530000 -46.5505300000 30.9883180000 - H -46.1296920000 -2.8471030000 23.2266400000 - H -45.5894260000 -4.2001320000 22.8151550000 - H -39.6250200000 -56.2564110000 30.6164420000 - H -38.3162240000 -55.6403260000 30.1699140000 - H -44.9376280000 -57.1934930000 15.8919480000 - H -45.9933400000 -57.8163940000 16.7804090000 - H -38.3865600000 -3.0399310000 26.5730710000 - H -38.9073110000 -2.2771780000 25.3735210000 - H -36.1947320000 -60.0124840000 19.3978950000 - H -36.3384370000 -61.5189190000 19.3543370000 - H -49.2545420000 -55.9887100000 29.1978540000 - H -49.0954110000 -55.7476610000 27.7117630000 - H -43.5008980000 -58.1379820000 19.8748750000 - H -43.9995640000 -57.0477010000 18.9504760000 - H -45.3080650000 -56.6875460000 1.3420250000 - H -45.7426830000 -56.0597760000 2.6492770000 - H -50.7013160000 -43.2197580000 12.4243790000 - H -51.5025740000 -44.2558990000 11.6652410000 - H -54.4454500000 -33.6246520000 13.4651770000 - H -53.4374020000 -34.5263420000 12.7849640000 - H -53.5093270000 -37.4916300000 7.0848340000 - H -52.8515570000 -37.9760720000 8.3594120000 - H -45.5061490000 -38.1272630000 3.1936430000 - H -45.7253350000 -39.3533730000 4.0541700000 - H -36.4754030000 -38.2373800000 3.5700910000 - H -35.7234960000 -39.1836060000 4.4817870000 - H -35.8830180000 -39.4782890000 17.6667430000 - H -35.5151460000 -38.2023480000 18.3937520000 - H -42.9792530000 -45.1396390000 14.3910140000 - H -43.0924440000 -46.6286560000 14.6398330000 - H -34.5877940000 -36.8704400000 10.7590470000 - H -35.6677960000 -37.9223630000 10.6213980000 - H -35.8128200000 -60.7620710000 16.2736170000 - H -36.6707900000 -61.6793870000 15.4284450000 - H -38.5447210000 -47.3619630000 28.0678970000 - H -39.0986450000 -46.1290750000 28.7498420000 - H -41.3691430000 -38.7703090000 21.2386330000 - H -42.8107020000 -38.9752220000 21.6531360000 - H -35.0170880000 -39.9779240000 2.6968470000 - H -33.6062910000 -40.5238590000 2.6376660000 - H -59.5575390000 -35.3055060000 2.7028800000 - H -59.8531810000 -34.3041870000 3.7991690000 - H -42.3717880000 -34.4398290000 20.1430940000 - H -41.6394220000 -33.8839590000 18.9403710000 - H -48.4353930000 -38.2626170000 11.8398390000 - H -49.0447950000 -38.5701600000 10.4885650000 - H -32.6386790000 -39.8933800000 9.7744520000 - H -33.9172240000 -40.4199090000 9.1580220000 - H -48.9676950000 -41.3454470000 2.1747060000 - H -48.1853220000 -40.2657270000 2.8916390000 - H -33.3750940000 -49.8870950000 17.1028070000 - H -32.2241580000 -50.8455360000 17.3233360000 - H -48.1273290000 -40.2893180000 6.6519530000 - H -46.7803780000 -39.8408880000 6.1260910000 - H -37.2959890000 -36.1007010000 22.7345190000 - H -38.0621220000 -37.1958960000 22.0235450000 - H -28.2951140000 -44.5366870000 19.7226540000 - H -28.9307170000 -43.1761170000 19.5309440000 - H -36.6389600000 -30.7239000000 13.0041410000 - H -37.9517300000 -31.1093980000 12.3561280000 - H -36.9054860000 -41.5090350000 1.7411540000 - H -37.8173830000 -42.5390170000 1.1091130000 - H -45.2715940000 -42.7093280000 11.9379650000 - H -45.1221950000 -44.1376370000 12.4170360000 - H -34.1590110000 -42.6654070000 8.4875690000 - H -34.7507760000 -42.6330700000 9.8806460000 - H -46.3917890000 -42.6811820000 6.8516210000 - H -45.8578090000 -42.7292130000 5.4358330000 - H -35.3228990000 -56.5056950000 12.5727780000 - H -34.9369870000 -55.3549450000 13.4776230000 - H -30.4775450000 -36.5434540000 16.4351500000 - H -29.7691920000 -35.2086920000 16.5275670000 - H -39.3489440000 -39.5499550000 2.2758500000 - H -39.0802680000 -41.0215300000 2.0430920000 - H -34.6773330000 -58.5779580000 36.3566090000 - H -35.6381480000 -57.8229250000 37.2502840000 - H -48.8498760000 -33.2253040000 61.6156160000 - H -47.9495480000 -34.3708370000 61.2044500000 - H -33.7473720000 -35.7089460000 3.0761360000 - H -34.3673720000 -34.5456770000 3.8206480000 - H -38.5759360000 -62.8446910000 10.1031170000 - H -37.8697620000 -61.5059720000 10.1354830000 - H -0.9667350000 -30.1873100000 24.5201030000 - H -0.4959650000 -28.7927540000 24.1658670000 - H -36.2866830000 -0.3135430000 11.1331990000 - H -36.1082030000 -1.7612530000 11.5383850000 - H -32.0244610000 -42.7453440000 11.4964760000 - H -31.9401610000 -41.2342630000 11.4587640000 - H -37.7158930000 -57.3002090000 1.7454660000 - H -37.8405200000 -56.1596910000 2.7331810000 - H -34.2740470000 -43.5768070000 11.8802630000 - H -35.6015690000 -42.8769890000 11.6806690000 - H -32.3910060000 -39.0930310000 7.9213760000 - H -32.3229040000 -38.2475630000 6.6674060000 - H -32.7232810000 -43.4505780000 13.8884610000 - H -33.0793820000 -41.9802490000 13.8317340000 - H -45.6539030000 -36.9376630000 -0.7486640000 - H -46.1150390000 -37.1611140000 0.6758780000 - H -45.4887290000 -46.4764860000 15.4309340000 - H -45.8565350000 -45.0079490000 15.4348950000 - H -44.1685650000 -45.0739130000 9.8858400000 - H -43.9706720000 -45.1438670000 8.3865600000 - H -32.6380630000 -44.5085780000 15.9501360000 - H -33.6674970000 -45.0104970000 14.9600680000 - H -58.5496480000 -39.6975240000 16.6847710000 - H -59.2637700000 -39.8537310000 18.0104870000 - H -30.5741170000 0.0720740000 14.9456940000 - H -31.9997180000 -0.2175810000 14.5265800000 - H -46.9372650000 -50.0054570000 27.9703980000 - H -48.4229500000 -50.1906990000 28.1947210000 - H -36.2913200000 -47.7828950000 7.4981140000 - H -36.4503430000 -46.4189980000 8.1356020000 - H -4.0383390000 -44.8138250000 21.5097990000 - H -3.2651420000 -45.9801260000 20.9320410000 - H -37.5853310000 -42.6615460000 31.7221130000 - H -36.0824210000 -42.5815500000 31.8856900000 - H -59.1533950000 -57.8816340000 62.5853360000 - H -58.7123630000 -57.5620290000 61.1728060000 - H 0.4721420000 -33.7146700000 23.1986340000 - H 0.4491780000 -33.3771750000 21.7230110000 - H -37.8186400000 -41.6059870000 11.9721240000 - H -37.1062410000 -41.9325630000 13.2673970000 - H -36.2176810000 -30.4622530000 15.7947120000 - H -36.9886800000 -31.3437460000 16.7541000000 - H -29.8533300000 -42.2718220000 31.0145530000 - H -30.6736650000 -42.9290530000 29.9250610000 - H -28.3370280000 -45.4194580000 7.1899460000 - H -26.8638400000 -45.2969020000 7.5164320000 - H -41.0961210000 -42.0606650000 8.8613150000 - H -39.9059230000 -41.8340140000 9.7690340000 - H -39.1209870000 -37.7222270000 0.8571140000 - H -37.7437850000 -38.3378510000 0.9844600000 - H -49.1788060000 -32.1188440000 6.1376340000 - H -50.1891090000 -33.1637610000 5.7141570000 - H -41.7789400000 -36.7413170000 4.2677280000 - H -42.3797460000 -37.7821640000 3.3470940000 - H -57.1228860000 -41.2496620000 14.6738610000 - H -56.2938710000 -40.4622870000 15.6661660000 - H -30.6642770000 -37.7243440000 61.3772760000 - H -31.9140660000 -37.0362620000 61.8837000000 - H -42.0404930000 -54.4102920000 10.3012900000 - H -42.7722830000 -53.5502840000 9.2929430000 - H -37.4338880000 -44.8626890000 17.2217230000 - H -36.2417130000 -43.9366120000 17.3357180000 - H -34.3470670000 -43.7366150000 18.8470220000 - H -35.6233400000 -42.9862590000 19.1632290000 - H -36.0257490000 -43.5506830000 61.8176970000 - H -36.7081850000 -42.4665420000 61.0109660000 - H -41.5794120000 -34.5816180000 15.0733610000 - H -42.0753560000 -33.4604150000 15.9615270000 - H -45.8966240000 -41.7618210000 32.2163680000 - H -44.4296250000 -41.3880900000 32.2280360000 - H -33.2092750000 -30.0337770000 17.2556240000 - H -34.2833360000 -31.0704610000 17.0034870000 - H -28.8690560000 -37.5134290000 19.6493590000 - H -30.3272740000 -37.7571450000 19.3236340000 - H -46.0092400000 -52.8128980000 27.7464180000 - H -46.1808650000 -54.2719910000 27.3810570000 - H -44.7229130000 -44.1607780000 61.0369130000 - H -44.2280020000 -44.7287260000 59.7237520000 - H -37.8857720000 -43.0484950000 15.5782230000 - H -39.1649360000 -42.6883990000 14.8529890000 - H -39.9336480000 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-40.0541630000 16.1984490000 - H -47.4987090000 -49.0685190000 4.3110480000 - H -46.7922930000 -49.2330180000 2.9822100000 - H -40.8055220000 -38.4446570000 5.0842680000 - H -41.4029740000 -38.7438490000 6.4427340000 - H -50.1501010000 -48.6506360000 35.5441310000 - H -51.1750180000 -48.0836910000 34.5849580000 - H -40.3227540000 -38.2541520000 14.0559910000 - H -41.2333640000 -38.3163100000 15.2638080000 - H -39.9691240000 -35.8916660000 32.9572710000 - H -40.5927550000 -37.1591460000 32.4127780000 - H -48.3710450000 -42.5149280000 13.0171500000 - H -48.2771870000 -43.7934390000 12.2118580000 - H -28.8493010000 -36.3033200000 4.0417110000 - H -28.8457690000 -36.2981760000 5.5555990000 - H -52.0577690000 -46.3731580000 31.8516040000 - H -51.4483600000 -45.5729450000 32.9830520000 - H -34.6986150000 -40.1325780000 61.8996050000 - H -33.9338870000 -39.8521880000 60.6234900000 - H -49.5702460000 -38.8191900000 19.7479020000 - H -49.2310350000 -37.6856660000 20.6923350000 - H 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H -45.6548580000 -40.5960890000 62.8529160000 - H -51.2908750000 -37.6130820000 6.1419830000 - H -49.9077680000 -37.1676690000 5.7171080000 - H -41.8820250000 -35.4096610000 13.1232960000 - H -40.4000550000 -35.1206440000 13.2334260000 - H -40.6832340000 -48.8045750000 30.5031580000 - H -42.1363090000 -48.7765830000 30.9270490000 - H -40.8333400000 -37.0648160000 2.1225800000 - H -41.3633880000 -37.4152540000 0.7484850000 - H -46.5302930000 -59.1571860000 25.4579550000 - H -45.1967180000 -58.9671480000 26.1488660000 - H -48.1895490000 -34.4677940000 8.6123300000 - H -47.2749260000 -34.5863270000 9.8128760000 - H -33.2470140000 -39.2480120000 22.0591510000 - H -31.8253670000 -38.7313200000 21.9971420000 - H -36.8569010000 -50.4651710000 22.0036400000 - H -37.6094110000 -50.9062230000 20.7662650000 - H -38.2432500000 -40.4006100000 21.4884030000 - H -37.8143570000 -39.0299490000 21.9671890000 - H -32.9058050000 -35.8685710000 26.3937750000 - H -31.6188210000 -35.1975440000 25.9633220000 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21.0527280000 - H -35.1954510000 -38.1234610000 22.4828210000 - H -34.4406360000 -39.3769390000 25.2867260000 - H -35.9222670000 -39.5449150000 25.5483520000 - H -37.0990250000 -36.7877140000 19.5002020000 - H -36.2015930000 -35.8602930000 18.7087470000 - H -28.3704430000 -0.8343220000 17.0227840000 - H -29.6010560000 -1.4641540000 16.4056950000 - H -60.2187940000 -40.6504220000 23.8135280000 - H -61.3231940000 -41.6660400000 23.6117430000 - H -46.9803550000 -40.0925910000 28.0728940000 - H -46.0106300000 -40.5756270000 29.1303470000 - H -35.3618350000 -38.1739570000 28.4812670000 - H -34.2170680000 -37.4424630000 29.1493390000 - H -39.6364260000 -57.4412150000 28.6167810000 - H -39.9042340000 -56.4015330000 27.5494310000 - H -58.6009500000 -32.8898420000 29.7781460000 - H -59.9045360000 -33.3886010000 30.3644910000 - H -34.2575890000 -45.2985680000 33.1178610000 - H -33.8455120000 -44.2068230000 32.1534020000 - H -51.9412180000 -37.4331370000 19.2125470000 - H -53.2414160000 -37.1813770000 19.9460300000 - H -36.0105860000 -44.6170790000 15.4661820000 - H -36.1036830000 -44.9326110000 13.9884580000 - H -54.3217490000 -45.2910550000 24.5753220000 - H -54.3011290000 -45.3159440000 23.0617670000 - H -43.4870720000 -35.8011780000 18.0184530000 - H -43.0009260000 -35.5990370000 16.5990530000 - H -31.8082840000 -57.0830480000 19.2853720000 - H -31.9416190000 -55.7660680000 20.0200010000 - H -37.4276240000 -39.8841140000 31.6199940000 - H -36.8736730000 -39.1249980000 32.8069130000 - H -40.5524140000 -32.7052770000 36.5582410000 - H -42.0042680000 -32.3395050000 36.7823510000 - H -42.3649330000 -47.6249400000 17.7576150000 - H -41.7561030000 -46.2515060000 17.5708010000 - H -2.9874460000 -37.5476420000 17.3618600000 - H -2.5915520000 -38.8998670000 16.8081010000 - H -40.6673090000 -46.2998080000 21.2840220000 - H -41.1632830000 -46.5476860000 19.8753130000 - H -41.3510710000 -48.9546820000 20.5584740000 - H -40.0309130000 -49.1778330000 21.2650720000 - H 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16.6949200000 - H -44.6969960000 -41.2952700000 16.0740370000 - H -35.5057260000 -1.4571760000 19.4947490000 - H -36.1298090000 -1.6091610000 20.8656310000 - H -38.6820840000 -36.6493790000 34.8895480000 - H -37.4257290000 -37.0984280000 34.1741310000 - H -57.1953380000 -42.8398630000 16.8574900000 - H -58.3328380000 -43.6160600000 17.4863810000 - H -40.2844130000 -46.0589040000 23.6441930000 - H -39.9707130000 -47.5076510000 23.3365870000 - H -38.0125990000 -40.7058250000 17.8972320000 - H -37.6631080000 -41.1453270000 16.4913200000 - H -42.9028450000 -42.9621900000 12.3959370000 - H -41.6462410000 -42.2729850000 11.9082500000 - H -42.8741910000 -47.8047010000 1.0444190000 - H -42.0968420000 -47.8174290000 2.3434420000 - H -52.8389480000 -35.5381970000 8.0806670000 - H -54.0353850000 -34.6493750000 8.3460570000 - H -49.6972720000 -44.0898610000 23.6929240000 - H -48.9599950000 -43.0378450000 24.4939110000 - H -43.6405530000 -30.2353640000 11.0981070000 - H -45.0310510000 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17.0162880000 - H -40.3699350000 -41.3679140000 17.7338490000 - H -39.7392370000 -41.8280530000 19.0309180000 - H -38.0572960000 -38.2058290000 15.2511810000 - H -38.6172050000 -39.0677190000 16.3627300000 - H -46.8069900000 -33.8521130000 32.8626750000 - H -46.9047690000 -35.3280190000 32.5401270000 - H -48.3942430000 -51.1111620000 21.6579600000 - H -48.3562020000 -49.9159690000 22.5863790000 - H -52.2669870000 -30.3057340000 13.5621550000 - H -53.0116310000 -31.5856470000 13.2471590000 - H -47.4620690000 -45.5105480000 22.8752540000 - H -47.7019310000 -46.8342870000 23.5695710000 - H -42.7799460000 -45.3770180000 21.7287130000 - H -43.1620570000 -43.9133760000 21.6683840000 - H -41.8521110000 -33.2822470000 12.4426500000 - H -42.0446030000 -32.9173970000 10.9860360000 - H -43.6799110000 -38.9145930000 32.5269330000 - H -42.9466130000 -40.0291490000 31.8114380000 - H -41.2906710000 -39.2657660000 29.4182450000 - H -41.1166240000 -40.6160200000 28.7561140000 - H -45.2140870000 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31.8755740000 - H -49.5285130000 -51.8694090000 31.9881840000 - H -58.4411820000 -57.2054490000 33.6378040000 - H -58.2430720000 -55.7045830000 33.6308620000 - H -47.4365680000 -2.9311600000 41.1356350000 - H -46.5180000000 -2.2746940000 40.1270820000 - H -51.2966290000 -55.3744910000 35.9718090000 - H -51.2107300000 -55.2982150000 37.4813450000 - H -52.6746760000 -41.1443900000 38.7481970000 - H -54.0311530000 -40.7430120000 39.2874200000 - H -52.1111410000 -57.8106680000 43.1913720000 - H -52.3167940000 -58.1517510000 41.7308020000 - H -46.7492950000 -50.0665990000 49.8195970000 - H -47.3169000000 -49.9796450000 51.2203680000 - H -56.4247160000 -55.3677710000 30.6143950000 - H -57.9051010000 -55.5528030000 30.3572630000 - H -51.6060100000 -47.8255870000 2.7292630000 - H -50.8265360000 -46.9233980000 1.7963270000 - H -0.1835490000 -55.8246390000 48.1300010000 - H -0.9814580000 -56.9618810000 48.7315980000 - H -2.4415330000 -48.8687080000 37.3550240000 - H -1.5189180000 -50.0617020000 37.4870950000 - H -1.5655600000 -59.8394710000 35.0113610000 - H -0.1444180000 -59.3811510000 35.2607510000 - H -51.2647620000 -53.3302620000 31.6877720000 - H -51.6920850000 -51.8779600000 31.6982780000 - H -55.2494580000 -2.4891840000 47.9456640000 - H -54.0974370000 -1.6888420000 47.3762830000 - H -1.9527830000 -61.0657240000 44.9358540000 - H -1.1428250000 -61.0998460000 43.6573010000 - H -53.3352870000 -58.1377570000 33.4611300000 - H -52.0235610000 -57.7253570000 34.0945300000 - H -52.9814460000 -52.6763240000 45.5534960000 - H -53.8173520000 -51.7802960000 44.6645120000 - H -55.9000500000 -48.8581850000 39.8427650000 - H -55.4931850000 -49.7821810000 38.7146760000 - H -44.3250910000 -59.4027110000 29.4356030000 - H -43.7569410000 -58.0243400000 29.6986470000 - H -52.9773360000 -53.3502350000 47.7061940000 - H -52.2387760000 -53.3868050000 49.0272120000 - H -49.8555860000 -47.9733490000 42.5933280000 - H -49.5122440000 -48.5622110000 41.2415690000 - H -1.8456320000 -53.7366070000 35.7018480000 - H -3.1922700000 -54.4277050000 35.7309220000 - H -47.5366660000 -47.3811630000 46.3819890000 - H -46.8963710000 -47.9018900000 47.6511460000 - H -52.6954280000 -55.9245870000 41.1999480000 - H -53.7043740000 -56.9164140000 40.6612430000 - H -0.4542600000 -52.8591240000 34.9975790000 - H 0.6058630000 -53.8524950000 34.5718470000 - H -59.7588380000 -29.0498870000 36.8702790000 - H -59.8661290000 -29.8668640000 35.6002670000 - H -61.8064560000 -60.2432430000 37.4580010000 - H -63.0982560000 -59.5191160000 37.7723080000 - H -56.0093970000 -58.8262120000 61.0619410000 - H -54.5423630000 -59.1782040000 60.9362160000 - H -49.6500620000 -51.0649970000 29.8651180000 - H -50.6417800000 -51.0983300000 28.7217540000 - H -49.0155700000 -55.2165280000 44.6018450000 - H -48.6378610000 -54.9255730000 43.1649810000 - H -59.7480100000 -46.2321690000 47.4216040000 - H -60.6369000000 -45.3350460000 46.5867750000 - H -53.2172980000 -57.2043920000 61.7479620000 - H -52.2787160000 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38.0784070000 - H -2.5176880000 -50.4433790000 51.0661840000 - H -3.8155130000 -51.1498810000 50.7369420000 - H -57.5553800000 -60.7713160000 32.7601250000 - H -57.3262640000 -59.9039240000 31.5406860000 - H -63.0438260000 -34.4646510000 40.3563230000 - H -62.6615680000 -35.8804220000 40.7323100000 - H -43.9956360000 -42.8349010000 43.2292170000 - H -44.9158430000 -43.6563990000 44.1068600000 - H 0.1760130000 -54.5089470000 37.1610540000 - H -0.4203710000 -54.2310410000 38.5245020000 - H -62.1591980000 -42.9809850000 33.5343340000 - H -62.0340780000 -42.1349310000 34.7835060000 - H -55.0700290000 -37.2896830000 39.9162970000 - H -56.0965220000 -36.1832820000 40.0349800000 - H -52.2138690000 -32.4474910000 41.0395110000 - H -51.4957820000 -32.9926970000 39.8233710000 - H -52.4907180000 -46.0079300000 41.1794550000 - H -53.7205800000 -46.6752910000 41.7573520000 - H -59.1160660000 -44.3874900000 36.4755920000 - H -59.3712810000 -43.1245640000 35.6807470000 - H -58.4058450000 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42.2870930000 - H -61.1294220000 -49.2432640000 37.4725280000 - H -62.1832360000 -48.1879120000 37.7325360000 - H -58.7778590000 -34.0127920000 41.4042350000 - H -58.3593950000 -33.0796070000 40.2880140000 - H -52.9052340000 -41.5498260000 33.1603400000 - H -51.5269640000 -41.4106160000 33.7709860000 - H -51.2650060000 -35.6734980000 33.7578940000 - H -52.6595750000 -36.1570690000 33.4213930000 - H -47.0294810000 -41.1967760000 49.6877080000 - H -48.1732250000 -41.6977440000 50.5437310000 - H -52.4383500000 -0.3982500000 44.2229300000 - H -53.4891290000 -0.7761130000 45.2451720000 - H -58.7930430000 -40.1625250000 41.9534880000 - H -58.8565970000 -40.7092560000 40.5431890000 - H -51.3601570000 -50.5694650000 34.7788380000 - H -51.2428730000 -51.8694040000 34.0118310000 - H -55.5170620000 -35.1488750000 43.8441570000 - H -55.1258930000 -34.9116860000 42.4010270000 - H -43.9725240000 -47.7028260000 34.1395500000 - H -42.6513610000 -48.1137870000 34.7539900000 - H -51.3402980000 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32.0582730000 - H -52.9598770000 -37.4180900000 40.4526620000 - H -53.4838580000 -38.6922960000 39.8251770000 - H -45.1939340000 -48.8739100000 56.8653880000 - H -43.8501390000 -49.4761190000 56.5140260000 - H -57.3276590000 -28.5296990000 29.8895940000 - H -56.6319500000 -27.5968940000 30.8579730000 - H -0.2217540000 -43.8369140000 51.5850470000 - H 0.0184760000 -42.4953090000 52.2440460000 - H -42.1158850000 -45.5681120000 57.0232940000 - H -43.5416660000 -45.9988500000 57.2944210000 - H -53.6559170000 -45.5968060000 37.1876950000 - H -54.8633080000 -45.4267870000 38.0850220000 - H -49.6550010000 -46.9559330000 40.0528700000 - H -51.1417280000 -47.1425480000 39.8367380000 - H -2.5147970000 -39.8267500000 58.0680760000 - H -3.9719480000 -40.0740190000 57.7402590000 - H -53.4781830000 -33.6240850000 39.2777530000 - H -53.9102590000 -34.1442360000 37.9232610000 - H -43.5833480000 -40.7065640000 41.6898650000 - H -44.2997440000 -39.5097040000 41.1014800000 - H -62.1474300000 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44.6373700000 - H -38.0490950000 -54.9745820000 41.3678650000 - H -38.2576220000 -56.4584090000 41.1518340000 - H -62.3934430000 -43.2986700000 29.8849610000 - H -60.9174250000 -43.2721430000 29.5494550000 - H -53.9495310000 -47.6459270000 35.5321150000 - H -52.5911340000 -47.0283120000 35.7874660000 - H -55.4167480000 -34.0776720000 40.2733820000 - H -56.6399560000 -34.1847930000 41.1589220000 - H -57.7877140000 -51.7017980000 44.9942600000 - H -58.0482380000 -50.5909110000 45.9892240000 - H -57.1321120000 -36.3528560000 36.4031290000 - H -56.1292780000 -36.0694630000 37.5012680000 - H -50.0735610000 -42.8644120000 61.2644410000 - H -50.6695360000 -42.4472540000 59.9367780000 - H -49.0892960000 -57.5233810000 32.3330070000 - H -48.3218260000 -57.3746820000 33.6294530000 - H -52.7835890000 -43.2098660000 45.7111890000 - H -52.8371650000 -43.1896270000 44.1983720000 - H -41.5281350000 -42.3313860000 40.7521850000 - H -41.2362260000 -41.1021820000 39.9180740000 - H -2.8551710000 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56.8960060000 - H -55.0351440000 -47.0039380000 50.5967850000 - H -53.5876420000 -47.3102940000 50.2761920000 - H -61.5751540000 -32.6153530000 50.6453720000 - H -60.9655950000 -31.2586530000 50.9276810000 - H -46.8307690000 -42.2506270000 53.1177700000 - H -46.2951240000 -43.6662410000 53.0859020000 - H -57.1417140000 -35.7108590000 56.4737600000 - H -56.0592870000 -36.5003620000 55.7688280000 - H -48.3039090000 -3.5390760000 56.7142570000 - H -48.4632280000 -2.0696800000 56.3865570000 - H -42.7103430000 -32.4900030000 52.7653070000 - H -42.1778410000 -31.1889960000 53.3271930000 - H -54.5406850000 -57.3122860000 46.4315870000 - H -53.4620870000 -57.1377030000 45.3837120000 - H -45.2497730000 -49.2821820000 48.6385560000 - H -44.4526270000 -48.0059990000 48.4717960000 - H -57.6542540000 -33.1811380000 57.8276170000 - H -58.9539600000 -33.8955540000 58.1313730000 - H -53.2287480000 -36.6584360000 52.7484550000 - H -54.6858280000 -36.7822220000 52.3566770000 - H -2.3089880000 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51.0126540000 - H -56.6627040000 -43.6143370000 52.4091070000 - H -51.8922030000 -29.9961910000 60.6058700000 - H -53.0285080000 -29.1502200000 60.0719780000 - H -32.5940940000 -43.3913280000 55.0274150000 - H -32.8525290000 -44.3132760000 53.8547610000 - H -57.1699490000 -49.9681000000 58.0552760000 - H -58.5602100000 -50.0102380000 57.4575340000 - H -46.3130420000 -41.4070380000 42.8365890000 - H -45.5040830000 -40.1351030000 42.6963680000 - H -53.8957360000 -39.2660660000 60.5258520000 - H -54.3158950000 -40.5644030000 61.1813520000 - H -49.8036430000 -46.4088900000 54.1917890000 - H -49.1453670000 -45.2935020000 54.9756740000 - H -62.2956340000 -35.9667920000 55.7416680000 - H -60.9463280000 -35.9840900000 55.0553950000 - H -55.9495560000 -55.0890160000 47.0564980000 - H -57.4190420000 -55.4412890000 47.1482160000 - H -54.9378290000 -25.9943460000 0.4058030000 - H -55.5211710000 -27.1873210000 1.1327270000 - H -47.3839460000 -44.1443410000 51.1156990000 - H -47.1029820000 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38.3880780000 - H -34.6014590000 -41.4745490000 37.8349120000 - H -35.0173540000 -60.6560160000 35.5924910000 - H -34.0571160000 -60.1464150000 34.5388570000 - H -42.0655560000 -51.6248190000 48.7118150000 - H -41.1898600000 -51.5249450000 47.4809310000 - H -42.5165650000 -48.7204110000 44.9350730000 - H -42.0190240000 -48.3952390000 43.5427320000 - H -44.3462250000 -4.4125190000 38.5744940000 - H -44.6167810000 -2.9232480000 38.6021420000 - H -39.1240460000 -49.2794590000 50.1159740000 - H -37.9660740000 -48.9890610000 49.1850250000 - H -37.4931330000 -32.0815870000 42.7185740000 - H -37.9152740000 -32.2534330000 41.2749110000 - H -35.6137300000 -55.9692310000 38.9456000000 - H -37.0325700000 -55.9125940000 39.4705560000 - H -43.3573060000 -32.5305800000 59.0498780000 - H -41.9680130000 -32.9555620000 59.4754960000 - H -40.9947930000 -50.0791070000 34.7932270000 - H -40.5358920000 -51.1307200000 33.8055960000 - H -44.9285580000 -1.1765840000 27.1241690000 - H -43.5700660000 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5.9470450000 - H -49.2017360000 -33.7990870000 43.3843140000 - H -49.6789600000 -32.9913970000 44.5725020000 - H -34.4417450000 -56.4837150000 49.8815890000 - H -34.4946330000 -57.2471570000 48.5753520000 - H -47.9980330000 -48.6600500000 36.5102460000 - H -47.1603600000 -48.5995500000 35.2506670000 - H -35.4547910000 -57.8132170000 44.6425560000 - H -35.9747210000 -56.4946200000 45.1744110000 - H -42.1649420000 -2.2475370000 29.5023420000 - H -42.3919390000 -0.7588950000 29.6582660000 - H -38.4719950000 -48.8064570000 41.5439670000 - H -38.3382310000 -49.0268560000 43.0357540000 - H -60.8215570000 -51.3027530000 46.1701720000 - H -60.2269610000 -50.4289300000 45.0862980000 - H -42.9009940000 -42.3172830000 30.7857970000 - H -41.6962930000 -41.6762120000 31.4412510000 - H -41.3248510000 -55.6966850000 37.3399930000 - H -41.0702070000 -56.3702940000 38.6716480000 - H -38.6838580000 -54.4771500000 43.6866130000 - H -38.4476010000 -52.9823010000 43.7253980000 - H -40.1993250000 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42.7985930000 - H -59.4897870000 -48.1519930000 43.2606430000 - H 0.1763180000 -44.0498190000 41.9830470000 - H -0.8688460000 -44.7661220000 42.8115610000 - H -40.0151260000 -38.7352500000 52.1146130000 - H -40.1948520000 -40.1981960000 52.4601300000 - H -41.1442900000 -44.8526920000 40.2422770000 - H -41.9380770000 -45.8203310000 41.0940240000 - H -51.5840980000 -49.5272140000 40.8459220000 - H -52.8652400000 -48.7436390000 41.0371850000 - H -44.0188710000 -58.7997680000 51.1488710000 - H -44.7688850000 -57.7633260000 50.3394510000 - H -42.2769590000 -56.8856760000 45.8317660000 - H -43.0996480000 -55.6165350000 45.7657340000 - H -58.2078820000 -49.5894960000 43.5688630000 - H -57.5437130000 -48.3707110000 44.1732950000 - H -44.0643420000 -52.2858330000 32.8563960000 - H -44.1919600000 -52.7399810000 31.4178700000 - H -52.1857640000 -55.1673110000 31.9852660000 - H -51.9632870000 -54.9310800000 30.5065530000 - H -38.8422990000 -48.8116070000 38.7768560000 - H -37.8129030000 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62.3088730000 - H -35.6215450000 -61.3222880000 46.3447930000 - H -36.5211450000 -60.1965180000 46.8087500000 - H -60.1802960000 -47.7892690000 56.1793530000 - H -60.6278130000 -47.4401820000 57.5828350000 - H -36.4844790000 -57.0008090000 33.3058300000 - H -36.3433220000 -56.2014370000 34.5837090000 - H -42.7177600000 -57.1380040000 56.0610000000 - H -42.6394270000 -58.6483120000 56.1297760000 - H -38.1063050000 -46.3482500000 60.0558950000 - H -39.4267560000 -47.0877840000 60.0932450000 - H -58.8821970000 -53.6699280000 40.3212900000 - H -57.8205160000 -53.5469110000 41.3934820000 - H -48.1825880000 -0.9907310000 51.7477190000 - H -48.6602800000 0.4457620000 51.7616580000 - H -37.7919890000 -60.6499340000 34.2245920000 - H -39.1459020000 -60.6610900000 33.5473250000 - H -41.9328290000 -60.4023080000 49.8389370000 - H -41.2052100000 -61.7147130000 50.0390850000 - H -49.5988120000 -55.0014400000 51.2331760000 - H -49.7791660000 -53.6093770000 50.6661410000 - H -42.9080450000 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H -35.1969290000 -49.3577580000 53.3323800000 - H -48.2001090000 -54.1257070000 54.1078780000 - H -47.8647660000 -54.7768610000 52.7829490000 - H -30.8264550000 -29.3668270000 43.1635710000 - H -31.3655330000 -28.0469750000 43.6727680000 - H -41.3510230000 -40.8019880000 56.7727950000 - H -42.4848820000 -41.7824350000 56.5607050000 - H -35.5519080000 -2.4864590000 57.9889230000 - H -35.2183310000 -3.4839920000 56.9000940000 - H -47.4802090000 -61.6176650000 49.3549590000 - H -47.7476300000 -61.0240230000 47.9882220000 - H -41.9648410000 -3.7389980000 59.3266510000 - H -41.3775790000 -2.6363790000 60.1817830000 - H -43.6690280000 -50.3367470000 60.3948610000 - H -42.5626620000 -51.3189170000 60.7160920000 - H -44.0089730000 -50.8673240000 49.2901100000 - H -44.6903370000 -52.0778260000 48.6881770000 - H -40.6695830000 -51.0068030000 58.7834640000 - H -40.4770950000 -49.9776870000 57.6899540000 - H -47.6349470000 -59.3136190000 38.2539310000 - H -48.0702010000 -60.5844040000 37.5556800000 - H -46.1135100000 -53.5907430000 54.7264020000 - H -46.0304160000 -54.6982900000 55.7551550000 - H -46.4608300000 -51.6662910000 59.4712740000 - H -47.9717960000 -51.7188860000 59.3931090000 - H -51.1345960000 -49.8038720000 58.5233130000 - H -49.6449970000 -49.5355450000 58.4918510000 - H -37.1870520000 -49.1532050000 1.6781150000 - H -37.3456340000 -50.1243550000 0.5276310000 - H -36.5939200000 -46.8153180000 62.2819900000 - H -37.1655560000 -48.2121450000 62.1636670000 - H -47.1454200000 -46.6624470000 1.4624050000 - H -48.1280090000 -45.5648520000 1.1135510000 - H -53.6859700000 -45.4306820000 56.4452310000 - H -52.7731650000 -44.4887410000 55.6893010000 - H -46.7203110000 -58.2875650000 62.1128740000 - H -45.6319030000 -59.3382410000 62.1706900000 - H -54.1331340000 -32.4517670000 1.7846010000 - H -55.3857430000 -32.8000190000 2.5602200000 - H -50.3622820000 -53.2600370000 58.0517180000 - H -49.8936580000 -51.8263560000 57.9219280000 - H -2.1900160000 -30.8805990000 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39.3019050000 - H -49.3946250000 -51.1830370000 38.9253350000 - H -50.7569990000 -51.4981860000 38.3452370000 - H -29.9555830000 -61.0073170000 52.5204100000 - H -30.1706490000 -62.1582370000 51.5607090000 - H -31.3820800000 -41.0854810000 37.5862230000 - H -31.7169970000 -39.6819640000 38.0443330000 - H -37.3929830000 -31.3917600000 38.8314270000 - H -36.7408440000 -32.7416830000 39.0419440000 - H -38.1139560000 -51.3019460000 58.9883100000 - H -37.7429170000 -50.6297230000 60.2930480000 - H -44.6399030000 -36.6987920000 32.4751030000 - H -45.5853910000 -37.5646200000 33.2802680000 - H -35.1595240000 -33.1674240000 36.6769320000 - H -33.6585130000 -32.9883320000 36.7593150000 - H -36.6102050000 -2.2815220000 31.8269040000 - H -35.3184320000 -2.9052890000 32.3107780000 - H -0.2933380000 -37.4248190000 45.4782690000 - H 0.2886700000 -38.8146270000 45.6252250000 - H -34.8515280000 -0.5321400000 43.1266590000 - H -35.6003860000 -0.9111500000 44.3866030000 - H -38.3691420000 -35.0059970000 39.5102360000 - H -39.3176080000 -34.7087100000 40.6521330000 - H -38.5286210000 -61.2696970000 36.6208390000 - H -37.2160480000 -60.5177900000 36.5601650000 - H -41.4337240000 -41.5148640000 36.5185400000 - H -40.1373670000 -40.9352060000 37.0432810000 - H -30.3212790000 -37.6712450000 48.7704430000 - H -31.3215220000 -38.7859190000 48.5492830000 - H -43.4420180000 -44.4840890000 39.4878500000 - H -44.8454250000 -44.0695520000 39.8758000000 - H -38.1743190000 -26.7271870000 31.8403560000 - H -37.4085660000 -28.0251100000 31.6957330000 - H -41.6756860000 -36.1525060000 40.8281790000 - H -41.1697200000 -36.1659220000 42.2549640000 - H -40.6472590000 -47.4668490000 41.0468230000 - H -39.6293750000 -47.1667470000 39.9671260000 - H -36.3441190000 -43.2642880000 41.8223760000 - H -37.1820830000 -42.0552380000 41.4647280000 - H -54.8621660000 -41.8296100000 43.5054930000 - H -54.4961990000 -40.6552200000 42.6230120000 - H -40.3381910000 -55.5344590000 49.5668080000 - H -41.0975240000 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39.3687360000 - H -37.9972180000 -61.9140600000 40.0597700000 - H -39.2577840000 -62.5701580000 40.5816930000 - H -58.2185590000 -27.2160370000 45.8576830000 - H -59.0515150000 -26.3136890000 46.7430350000 - H -43.1375430000 -35.3591560000 38.5115080000 - H -43.8491660000 -35.5483350000 39.8342700000 - H -48.4096200000 -43.2109740000 36.6620290000 - H -49.4201940000 -44.2453860000 36.2141140000 - H -37.8756940000 -45.3917080000 39.2779570000 - H -38.9136980000 -45.6715390000 38.2120590000 - H -54.7563550000 -38.6350620000 48.1109430000 - H -53.8780080000 -37.4242520000 47.8778280000 - H -49.5173270000 -39.3875810000 38.0528170000 - H -49.7629630000 -39.4082080000 39.5465150000 - H -37.1948350000 -50.1101320000 35.9676540000 - H -37.3532850000 -49.0262960000 37.0126850000 - H -38.2231310000 -31.9750220000 36.0355990000 - H -39.0777040000 -31.0946450000 36.9224680000 - H -47.8979660000 -43.0171630000 61.8817030000 - H -48.4745020000 -41.8335830000 62.6291260000 - H -47.5051780000 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58.2612920000 - H -38.1788630000 -44.3504340000 57.6743930000 - H -30.6927950000 -25.8233130000 40.6413390000 - H -29.3017260000 -25.3720710000 41.0327510000 - H -40.2780950000 -35.3193990000 44.7539970000 - H -40.9149120000 -36.6707700000 44.9992600000 - H -29.6650840000 -45.9860030000 49.9683860000 - H -29.9343550000 -47.2723730000 49.2169590000 - H -43.9533570000 -39.6429190000 58.6920910000 - H -45.1712630000 -39.9262020000 59.5455250000 - H -30.9065230000 -36.8197820000 36.8423050000 - H -32.3858430000 -37.1237150000 36.9478060000 - H -34.4067300000 -53.2076570000 49.0931260000 - H -35.6720590000 -52.4357280000 49.4012870000 - H -43.7598580000 -42.9408350000 37.7575390000 - H -43.9408850000 -41.4942190000 37.3495840000 - H -43.7705860000 -34.2818340000 32.6761850000 - H -44.4339900000 -32.9793930000 33.0704400000 - H -36.0031770000 -36.1267010000 45.7299360000 - H -37.0914650000 -37.1453700000 45.9942070000 - H -39.6191900000 -42.9784210000 58.8411020000 - H -40.3071870000 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51.8449720000 - H -41.0585230000 -56.7221850000 52.4808800000 - H -60.6162060000 -35.1719570000 58.8068630000 - H -60.9178570000 -34.9920870000 57.3342640000 - H -55.4203320000 -40.7018870000 55.2869860000 - H -55.0012390000 -42.1447480000 55.1014880000 - H -33.9628500000 -38.0740860000 58.8610620000 - H -32.7984020000 -37.8787790000 59.8085920000 - H -41.9606220000 -45.1011850000 53.0772930000 - H -42.4550830000 -44.3890870000 51.8361960000 - H -1.7707770000 -35.9552460000 55.0662890000 - H -1.4963730000 -34.4666270000 55.0910280000 - H -26.2929640000 -44.7750950000 60.5757200000 - H -26.8614760000 -44.1711530000 61.8421890000 - H -47.0343850000 -36.2299670000 50.9193980000 - H -45.8832750000 -35.6617820000 51.7218990000 - H -39.4011210000 -40.7093710000 44.1744210000 - H -38.7814980000 -40.9929540000 45.5262880000 - H -37.7199990000 -36.8576440000 42.3653530000 - H -37.2858680000 -36.2231390000 43.6695110000 - H -41.3909490000 -40.1663860000 42.4915170000 - H -41.6501920000 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- H -43.4768350000 -42.5283930000 59.8752330000 - H -38.2737760000 -46.2622020000 43.5926860000 - H -39.0497660000 -45.9197320000 42.3387130000 - H -31.2560390000 -31.1927510000 50.7847860000 - H -31.3311470000 -30.6906420000 49.3585530000 - H -45.2293750000 -60.3424000000 46.2580640000 - H -45.8608920000 -59.1658670000 46.9714020000 - H -36.0731110000 -44.1726500000 6.9482650000 - H -37.2373640000 -43.4146740000 6.3466990000 - H -47.0074200000 -34.9200260000 43.3918690000 - H -46.7751780000 -33.7673270000 44.3454110000 - H -30.9389260000 -48.9683860000 5.1862770000 - H -31.1333440000 -49.1059480000 6.6813270000 - H -34.3205320000 -41.3851580000 48.8465210000 - H -34.5034810000 -40.1448180000 49.6950390000 - H -43.3885830000 -36.7330460000 51.9339120000 - H -43.2892170000 -35.2370440000 51.7241550000 - H -42.2804690000 -34.3497750000 45.0029340000 - H -42.9693350000 -34.5234310000 43.6660710000 - H -36.8616060000 -29.4582630000 54.1221960000 - H -38.1912510000 -29.5181610000 54.8435500000 - H -53.5303430000 -35.4629560000 56.9317280000 - H -54.4090910000 -34.3508280000 57.4635810000 - H -51.3791660000 -36.8222700000 37.5719200000 - H -52.0423440000 -35.5686300000 38.1015190000 - H -47.4843330000 -48.5976990000 0.1960110000 - H -48.3334470000 -49.6107020000 0.9340670000 - H -38.4969920000 -35.9352430000 55.9421870000 - H -37.4621540000 -37.0240920000 55.7540020000 - H -45.6187660000 -32.5424840000 37.1941090000 - H -46.0568510000 -31.2215410000 37.7900020000 - H -40.4639190000 -34.5104560000 56.4690710000 - H -39.4065240000 -34.3410040000 57.5391630000 - H -46.3255350000 -33.6486130000 59.8022820000 - H -46.0220350000 -35.0858980000 60.1683330000 - H -43.6478450000 -38.9324950000 52.5358120000 - H -42.1980810000 -38.5283200000 52.3723450000 - H -43.6501740000 -37.7784560000 48.9931820000 - H -44.0525380000 -36.4709860000 49.6416590000 - H -41.1303170000 -61.0250090000 4.5767970000 - H -42.4539620000 -60.8273950000 3.8691190000 - H -47.1741230000 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49.1413360000 - H -49.3520500000 -34.3109880000 54.5296490000 - H -48.7339050000 -34.6101560000 55.8788300000 - H -44.8891570000 -33.3158790000 45.4103200000 - H -45.7511490000 -34.2730020000 46.2057960000 - H -33.0793390000 -46.4661300000 2.5417180000 - H -33.6924760000 -47.7183660000 1.9519180000 - H -60.4326610000 -22.2147440000 6.5521890000 - H -59.5794560000 -22.5166350000 7.7657780000 - H -51.5884310000 -17.6643110000 15.9253600000 - H -50.3493670000 -18.2448080000 16.5731550000 - H -38.0388370000 -21.7036740000 7.3686070000 - H -36.7078900000 -22.2758980000 7.8079660000 - H -56.6110860000 -23.3378820000 3.5926920000 - H -57.3849380000 -24.3588630000 2.7860670000 - H -49.2369220000 -18.2501750000 62.5263840000 - H -48.2555940000 -18.2419980000 61.3736370000 - H -53.3706920000 -18.2078560000 4.6320250000 - H -52.7734050000 -18.1235370000 6.0205610000 - H -54.3456920000 -21.3786950000 5.7074600000 - H -54.3476170000 -20.1077360000 4.8849310000 - H -49.1805430000 -16.0739520000 12.8417360000 - H -50.2330320000 -15.6449470000 11.8416780000 - H -50.4058050000 -15.0976510000 8.9851330000 - H -51.6543940000 -14.6141020000 9.6916040000 - H -58.2445090000 -28.9552340000 10.1239010000 - H -58.7738170000 -30.3026550000 9.6809750000 - H -48.4253720000 -18.2008560000 13.4517900000 - H -47.4812680000 -17.2048560000 14.0909670000 - H -56.7534900000 -21.7580290000 6.2452780000 - H -58.2470130000 -21.8990640000 6.0418250000 - H -55.1003910000 -25.3569620000 31.4661320000 - H -56.5690260000 -25.3406770000 31.8332040000 - H -61.1188540000 -26.1560660000 22.5710150000 - H -60.8594910000 -25.2094040000 23.7236020000 - H -60.1366900000 -13.7864580000 1.0819850000 - H -61.0356720000 -14.5168630000 2.0567850000 - H -62.7285050000 -28.0291670000 0.8456030000 - H -62.4846330000 -28.9098130000 -0.3614110000 - H -55.1354910000 -16.3574950000 7.9400730000 - H -54.5346230000 -17.1216210000 6.7794850000 - H -55.1798850000 -26.3072750000 13.1120810000 - H -54.8080030000 -25.8885880000 14.5186020000 - H -59.1806770000 -19.6668030000 7.2034360000 - H -58.7391240000 -19.1839000000 8.5686210000 - H -55.5476120000 -18.4294290000 10.6415010000 - H -56.9183630000 -18.6360670000 10.0330300000 - H -47.2252660000 -24.5924780000 11.1071710000 - H -48.5230790000 -24.7190160000 11.8763040000 - H -56.1357800000 -9.5600630000 7.4110230000 - H -55.1922940000 -8.4218500000 7.7369110000 - H -54.1139640000 -23.3475650000 6.6697230000 - H -54.9250900000 -23.3761130000 7.9476720000 - H -53.4121320000 -20.9229160000 18.2512870000 - H -53.9937490000 -22.2067960000 18.8037980000 - H -46.2975300000 -11.9156640000 10.1149490000 - H -47.5352740000 -12.6648600000 9.6693150000 - H -62.1638590000 -25.2335040000 3.5034030000 - H -62.5057360000 -25.9159060000 4.8108210000 - H -45.2620550000 -13.1628010000 13.1726570000 - H -43.7673490000 -13.2830260000 12.9645790000 - H -55.6636590000 -19.5956280000 12.6996780000 - H -55.2912870000 -18.1478010000 12.9384880000 - H -5.3164070000 -16.7496390000 61.5587140000 - H -5.4519750000 -17.0187770000 60.0751100000 - H -54.9645340000 -59.8511610000 12.4941830000 - H -56.0507130000 -59.6485340000 11.4592660000 - H -53.6902790000 -20.8621570000 9.4446210000 - H -53.9533380000 -21.3346950000 8.0306190000 - H -61.3780110000 -27.3754460000 31.9895290000 - H -62.6182580000 -26.9426640000 31.2369450000 - H -54.3188700000 -15.9379320000 0.7014060000 - H -54.9081400000 -16.2527060000 2.0599250000 - H -40.4416240000 -31.6129110000 11.7783630000 - H -40.1588040000 -30.2520260000 11.1784460000 - H -2.3007880000 -16.3780150000 12.2219760000 - H -1.7290160000 -15.2656880000 13.0750290000 - H -56.9363030000 -27.3895430000 27.9277300000 - H -56.2147240000 -28.7163090000 27.8232820000 - H -46.9896110000 -20.4308140000 25.3177840000 - H -46.8314960000 -21.0682550000 26.6818090000 - H -60.7898400000 -23.3139470000 14.2665780000 - H -60.3020430000 -22.0032690000 13.6868600000 - H -56.7525120000 -24.7495340000 7.7285170000 - H -56.1948870000 -24.2439570000 9.0420390000 - H -49.1244080000 -21.6071110000 9.9765900000 - H -48.7333500000 -22.7657160000 10.8691160000 - H -31.4811530000 -18.8571290000 5.8600230000 - H -30.0423270000 -19.3263870000 5.8984000000 - H -58.3054540000 -26.3590620000 14.0067240000 - H -56.8610450000 -26.1022820000 14.3804110000 - H -32.7619440000 -21.4649900000 61.8278350000 - H -34.0284160000 -20.6422860000 61.7224720000 - H -49.0472760000 -12.1034400000 0.8031560000 - H -47.6419730000 -11.8046230000 0.3259470000 - H -51.5355750000 -23.1863230000 12.8306900000 - H -50.9392670000 -22.4508390000 11.6494300000 - H -53.0789680000 -12.8007360000 7.1567670000 - H -52.3282300000 -12.7653860000 8.4709350000 - H -56.0968110000 -27.0538310000 11.4206970000 - H -54.7794470000 -27.6981080000 11.0447270000 - H -60.7479270000 -31.5807130000 1.2899750000 - H -61.4895430000 -32.8426300000 0.9033650000 - H -50.2139140000 -28.0839370000 2.1947330000 - H -48.8819510000 -27.5697200000 1.6913920000 - H -50.2028210000 -31.9921860000 9.6604920000 - H -51.0844290000 -30.7662310000 9.7686390000 - H -43.6109480000 -18.3951050000 10.2766650000 - H -44.0622910000 -16.9577520000 10.1276640000 - H -53.4089010000 -13.2532690000 10.9198190000 - H -53.8400350000 -14.6263480000 10.4500610000 - H -57.7334860000 -27.9625300000 5.1331450000 - H -58.1535680000 -29.4106350000 4.9974250000 - H -41.2206080000 -17.7206700000 62.8214580000 - H -41.3574570000 -16.9179350000 61.5452200000 - H -50.9460760000 -6.9962660000 36.2872180000 - H -49.7840770000 -7.7508810000 35.6771280000 - H -59.7801870000 -26.9769670000 6.3616520000 - H -58.7383330000 -25.9791610000 5.9025010000 - H -51.5165020000 -2.3653520000 8.0378330000 - H -51.6673240000 -2.4703360000 9.5405390000 - H -61.7944020000 -58.7403600000 31.9517050000 - H -60.3385260000 -58.8701560000 31.5574050000 - H -35.8335610000 -13.4217940000 4.1269870000 - H -37.0659390000 -13.8805670000 3.3768760000 - H -57.0323780000 -19.1234900000 6.8720870000 - H -55.5826050000 -19.3788260000 7.2254390000 - H -51.4343170000 -24.8389120000 9.4683130000 - H -51.8540650000 -24.1972380000 10.7736720000 - H -51.3691860000 -21.3890650000 3.1026570000 - H -52.2172260000 -21.1139440000 4.3261890000 - H -53.7282740000 -11.4219420000 8.8444290000 - H -54.7457160000 -10.3065950000 8.7316950000 - H -59.9319060000 -2.6249450000 25.2485700000 - H -59.4235310000 -3.7911040000 24.4278860000 - H -47.0922450000 -23.1468240000 17.3337190000 - H -47.1072020000 -24.4031520000 16.4891420000 - H -4.2745850000 -18.4965050000 8.4951810000 - H -3.5752580000 -19.7753990000 8.9041650000 - H -53.8306370000 -24.1802210000 10.2873040000 - H -54.1676030000 -22.7222840000 10.5170190000 - H -4.2057800000 -29.3148980000 27.0046840000 - H -2.7363810000 -29.6756670000 27.0557430000 - H -47.3743280000 -28.7021100000 13.1546790000 - H -48.2639140000 -27.7351330000 12.4026890000 - H -50.8648720000 -20.9416960000 16.2641530000 - H -49.4585120000 -20.7185850000 15.7500840000 - H -32.5611600000 -28.2029100000 4.5639080000 - H -31.4410010000 -27.5529290000 5.3479130000 - H -1.5518640000 -27.3585450000 3.2905230000 - H -2.4069650000 -27.2194860000 4.5320380000 - H -56.2086060000 -15.0406070000 9.4416410000 - H -56.4520330000 -16.5337720000 9.4972770000 - H -0.7430500000 -19.2831020000 9.9924940000 - H 0.4731830000 -18.7748480000 9.2479460000 - H -50.7898180000 -32.5846410000 1.1134990000 - H -49.3556970000 -32.2655640000 1.4787120000 - H -48.6800630000 -20.0890540000 5.2915070000 - H -50.1027010000 -20.3812460000 4.8641630000 - H -59.9311150000 -59.5592510000 10.3153870000 - H -60.2551610000 -59.8318170000 11.7688640000 - H -45.0868240000 -21.9850470000 6.2263920000 - H -44.4830850000 -23.3688680000 6.1148740000 - H -41.5211420000 -13.4343950000 12.8000960000 - H -41.8312850000 -11.9932680000 12.4553390000 - H -54.7108160000 -13.5132820000 16.9434720000 - H -55.7663680000 -13.2488330000 15.8909650000 - H -41.6377210000 -24.6177190000 5.9859160000 - H -40.4231210000 -24.3715000000 5.1164240000 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-59.5582820000 -16.2354380000 6.7287020000 - H -59.4153850000 -17.6004470000 6.0897760000 - H -49.2618940000 -19.8059680000 9.2291680000 - H -50.3819620000 -18.8595870000 9.6056060000 - H -43.6200950000 -20.1975110000 13.0964180000 - H -43.8960390000 -18.7275970000 13.3311630000 - H -47.7492320000 -18.3840690000 57.8647500000 - H -46.7643990000 -17.5537800000 58.6601250000 - H -53.6050320000 -12.5210440000 18.6423230000 - H -54.8464170000 -11.7258600000 18.2980230000 - H -57.7835010000 -9.2795610000 12.0290750000 - H -57.4738760000 -10.6651160000 11.5034650000 - H -57.2037720000 -11.5352100000 9.2742450000 - H -55.9213900000 -11.5588150000 10.0785050000 - H -2.8758040000 -23.5425590000 9.7573680000 - H -2.5107410000 -23.4058020000 8.2945210000 - H -54.9511220000 -10.3810110000 13.3666240000 - H -56.4624520000 -10.3225770000 13.4326710000 - H -46.9742860000 -31.2598800000 9.6398460000 - H -47.3859140000 -32.5547900000 8.9722630000 - H -28.0124490000 -13.8742440000 10.3704410000 - H 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21.6636740000 - H -2.1100300000 -23.7359040000 25.3132340000 - H -2.7531670000 -23.8372870000 26.6799790000 - H -5.2590710000 -22.4817630000 9.1172490000 - H -4.6427610000 -21.2404510000 9.7265110000 - H -58.0644210000 -25.2230890000 28.6852530000 - H -56.5597850000 -25.3778240000 28.6218240000 - H -54.0515450000 -24.8290650000 22.9859380000 - H -52.7299720000 -24.6386790000 22.2724300000 - H -0.6040550000 -12.2166550000 20.2781480000 - H -1.2117070000 -13.3020550000 19.4152670000 - H -3.3371790000 -19.9062580000 28.0985890000 - H -2.1181990000 -20.6214260000 27.5558940000 - H -58.9741560000 -31.0427780000 28.6526500000 - H -57.5941270000 -31.3883410000 28.1349620000 - H -60.6735140000 -12.2366780000 30.1269810000 - H -61.9341300000 -12.3405110000 29.2951380000 - H -49.8403050000 -5.8436390000 34.3523340000 - H -49.5358190000 -4.3821240000 34.1010290000 - H -58.6678300000 -20.3080230000 13.5300010000 - H -59.8755100000 -19.7402730000 12.8151130000 - H -57.4115770000 -17.9459100000 23.3695410000 - H -56.5906500000 -19.2084980000 23.2151210000 - H -50.7533580000 -17.7559480000 3.4923750000 - H -49.6897740000 -18.4710490000 4.2981760000 - H -30.1289970000 -21.0805100000 19.5943380000 - H -30.7293690000 -21.4146920000 18.2453490000 - H -54.0122750000 -14.2824950000 13.3206630000 - H -54.4134300000 -14.3301970000 14.7796670000 - H -62.0135320000 -22.2792300000 20.4656370000 - H -62.3567460000 -21.5239780000 19.1992670000 - H -58.2255090000 -30.3366140000 30.7997200000 - H -59.4936140000 -30.7684860000 31.5049090000 - H -58.1711890000 -22.2335870000 20.2612290000 - H -57.6595240000 -23.1740920000 21.3315300000 - H -46.7200940000 -24.2784830000 25.2619890000 - H -47.3894150000 -22.9487140000 25.5369800000 - H -59.6410540000 -28.5993510000 26.5951730000 - H -58.5887900000 -29.1085380000 27.5571320000 - H -53.4930580000 -15.1505290000 23.4298130000 - H -52.9725130000 -16.3679470000 24.1638590000 - H -56.7688350000 -20.6718910000 28.0326310000 - H -55.6351250000 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29.6080820000 - H -59.5388010000 -18.5605640000 29.3895540000 - H -58.2695950000 -18.5164500000 30.2136080000 - H -56.8272630000 -58.5946100000 23.6876310000 - H -56.5828820000 -60.0759970000 23.4935610000 - H -29.0598340000 -20.3642340000 31.3565970000 - H -28.1147540000 -19.2611150000 31.7830330000 - H -58.8117720000 -21.3602350000 27.8514050000 - H -58.8556100000 -19.8473940000 27.8872410000 - H -59.7266660000 -25.3409000000 30.4599790000 - H -60.2704920000 -24.6671970000 29.2180960000 - H -48.2601040000 -18.7330910000 30.2826160000 - H -47.4344300000 -19.1266640000 31.4889560000 - H -40.2068040000 -31.8317700000 2.2374080000 - H -39.7836150000 -30.7782280000 1.2359810000 - H -49.7400420000 -25.1773750000 23.3527490000 - H -48.7610430000 -24.2572040000 24.0504180000 - H -54.0447920000 -18.2988670000 17.8872200000 - H -53.1009400000 -19.0042140000 16.9366810000 - H -44.5723440000 -22.8367320000 20.6396710000 - H -45.9617030000 -23.3385970000 20.9708940000 - H -60.3511150000 -26.2572910000 26.6803940000 - H -59.3777150000 -26.7008010000 25.6090920000 - H -50.9265450000 -27.2607340000 24.5194020000 - H -52.1979190000 -27.9674690000 24.0998440000 - H -1.5878140000 -19.1910140000 12.0538220000 - H -2.4518370000 -18.4098020000 11.0868340000 - H -59.6518930000 -21.1055520000 35.7896990000 - H -58.9629960000 -20.2048670000 34.7866620000 - H -48.7508140000 -7.8403950000 59.0706140000 - H -48.0286800000 -7.9280440000 57.7429340000 - H -57.6509000000 -15.3932460000 5.8870830000 - H -56.1524150000 -15.5489540000 6.0360580000 - H -59.8701610000 -14.4849090000 29.2302750000 - H -59.6762590000 -14.7018200000 27.7445950000 - H -60.1988150000 -18.4281690000 60.8861170000 - H -60.5682560000 -18.1322940000 59.4481090000 - H -62.7424510000 -5.3616730000 2.5331410000 - H -62.3528350000 -6.4215600000 3.5414730000 - H -43.7255960000 -13.7179770000 16.0854460000 - H -43.7440760000 -13.4354390000 17.5726340000 - H -59.4872000000 -23.5067280000 9.8536840000 - H -58.6924100000 -24.3781710000 8.9045830000 - H -56.2344950000 -4.8338060000 1.1422930000 - H -55.5262940000 -4.2728810000 -0.0724950000 - H -47.9287680000 -10.1005840000 3.4513640000 - H -48.6490560000 -10.4820190000 2.1755940000 - H -54.1403570000 -3.2734610000 11.1295400000 - H -53.7265920000 -2.6716680000 12.4556390000 - H -54.8490090000 -13.7929680000 5.9728100000 - H -53.7463970000 -14.8089880000 6.1822020000 - H -57.5918710000 -8.8775110000 61.1807410000 - H -58.6023440000 -8.2087270000 62.0882460000 - H -50.2424550000 -7.4750510000 1.7361970000 - H -50.4587610000 -6.9528370000 0.3317760000 - H -50.1007960000 -9.1506630000 3.1644250000 - H -51.5791970000 -9.0682850000 2.8490870000 - H -54.2349220000 -24.9093570000 20.6224690000 - H -54.4083310000 -26.2673140000 19.9761120000 - H -59.7194070000 -61.6002710000 61.8006290000 - H -58.8355210000 -62.5859470000 62.5348530000 - H -57.1431980000 -2.0492900000 62.0322320000 - H -57.5181440000 -3.2530110000 62.8703050000 - H -53.9052980000 -4.8217480000 12.1363420000 - H -53.6763780000 -5.7006080000 13.3475790000 - H -31.5393570000 -58.2610220000 6.5910180000 - H -32.2259700000 -57.4506160000 7.6697680000 - H -48.0664700000 -14.8014840000 0.8802700000 - H -47.7736670000 -14.1352290000 2.2077740000 - H -51.8157320000 -13.4821620000 3.4901070000 - H -52.6369940000 -13.3704600000 4.7569720000 - H -38.4433120000 -17.0900390000 14.4657310000 - H -39.6863510000 -17.5800450000 13.7539430000 - H -46.2486570000 -5.6280930000 7.8245180000 - H -46.8388090000 -5.2358140000 6.4867100000 - H -57.8434980000 -61.4791530000 3.6254610000 - H -56.9272530000 -62.6392760000 3.2991100000 - H -50.4430690000 -26.4054990000 12.3242330000 - H -51.3868170000 -26.4758240000 11.1425860000 - H -51.3560900000 -26.6775360000 15.2369520000 - H -51.1242710000 -25.3640140000 14.5208420000 - H -38.1310100000 -21.7768270000 4.2641460000 - H -38.4910960000 -20.3155660000 4.4283160000 - H -60.4427570000 -8.5012090000 6.2694720000 - H -61.0385360000 -9.8814280000 6.0907510000 - H -47.5136020000 -5.9491670000 1.1707010000 - H -46.9433650000 -4.9471050000 2.1518220000 - H -32.5221830000 -14.3355790000 11.1468300000 - H -31.8043750000 -13.1398580000 11.7358100000 - H -43.1585120000 -28.4816050000 16.7602540000 - H -44.3297070000 -29.4349140000 16.8670180000 - H -54.6425960000 -3.6155760000 5.9059780000 - H -54.0842970000 -4.7227360000 6.7745370000 - H -32.0963950000 -7.5142420000 5.8730790000 - H -32.4208700000 -8.9795360000 5.6742770000 - H -56.4389600000 -19.4174800000 4.8552710000 - H -57.5800520000 -19.1782850000 3.8895650000 - H -61.8548330000 -3.2415250000 4.7527080000 - H -61.7268490000 -4.7385430000 4.9383250000 - H -56.3800730000 -17.4086330000 3.2811170000 - H -56.5437850000 -16.0034690000 3.8201980000 - H -55.4497620000 -5.9756390000 3.1754040000 - H -54.5414750000 -4.9752810000 2.4926200000 - H -48.7750400000 -9.0459000000 14.8685280000 - H -47.4803410000 -9.2694860000 14.1164250000 - H -53.3765580000 -29.0033150000 9.5611930000 - H -52.6266220000 -27.6955730000 9.7001280000 - H -55.7766920000 -6.1498960000 7.8725130000 - H -56.5259250000 -7.2060960000 8.6567250000 - H -48.3773210000 -9.9504300000 53.8451020000 - H -48.4172960000 -11.2924030000 54.5446780000 - H -58.7139260000 -7.6661430000 8.7092960000 - H -58.0458840000 -7.9715630000 10.0330530000 - H -36.1509470000 -16.9417740000 5.8632630000 - H -35.1236390000 -16.6701480000 4.7849530000 - H -54.3681750000 -17.4140770000 21.9763600000 - H -55.5825790000 -16.5101560000 21.9830630000 - H -54.6349420000 -1.4705830000 5.7774220000 - H -53.3016690000 -1.7777410000 5.1294010000 - H -2.3273440000 -9.3407260000 10.2966360000 - H -3.7656320000 -9.7972700000 10.1750210000 - H -57.5672660000 -9.9205380000 5.2090050000 - H -56.7706610000 -9.5294960000 3.9824640000 - H -50.2096450000 -20.1695820000 24.4939310000 - H -51.5775720000 -20.1376310000 25.1417340000 - H -52.1244820000 -8.1806630000 9.2583260000 - H -51.5902420000 -6.9199720000 8.6124610000 - H -46.5837410000 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5.0767630000 - H -42.8845070000 -1.4177780000 59.9573190000 - H -43.1091130000 -0.7218320000 61.2828780000 - H -49.4912020000 -33.0470550000 14.2336730000 - H -50.0377830000 -34.2040000000 13.4245870000 - H -51.2530210000 -7.2783090000 16.3390100000 - H -50.4025200000 -6.0553900000 16.6092200000 - H -7.9176210000 -12.5411910000 5.5679380000 - H -6.4581580000 -12.2182170000 5.8078360000 - H -44.0724900000 -15.0469530000 8.7067510000 - H -43.3630810000 -15.1943970000 7.3775060000 - H -51.8212450000 -5.2341590000 7.6127170000 - H -52.7779770000 -4.2626460000 8.2705330000 - H -55.8530720000 -7.6356110000 16.2386670000 - H -55.3845340000 -8.8774640000 15.5105390000 - H -0.0918610000 -9.3959060000 26.9620200000 - H -1.3818180000 -9.8822680000 27.5876070000 - H -58.6035280000 -5.8540900000 5.2255330000 - H -58.3490390000 -7.2298820000 4.6473230000 - H -63.5177670000 -10.3157380000 62.7588880000 - H -62.3509270000 -10.9571180000 62.0384640000 - H -56.1898650000 -62.4959430000 7.4362460000 - H 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-61.6859270000 -8.5514810000 3.6184140000 - H -60.7786430000 -7.7496300000 4.5271300000 - H -58.5341660000 -5.8499680000 15.9790010000 - H -57.4486280000 -4.8296460000 16.2481570000 - H -47.1904980000 -7.4376120000 5.7587270000 - H -48.0962140000 -7.3324610000 6.9672450000 - H -55.0785550000 -0.9206890000 18.2146340000 - H -55.0038460000 0.5802260000 18.3978540000 - H -53.8649630000 -60.3078550000 9.9758730000 - H -52.5548380000 -59.7219440000 9.4940260000 - H -50.3297890000 -61.4995070000 7.5003330000 - H -50.3184340000 -62.5063850000 8.6308030000 - H -42.7149260000 -10.4989520000 6.0813660000 - H -42.1230680000 -9.5926320000 5.0229790000 - H -59.6850710000 -13.2337190000 61.1610500000 - H -59.7003690000 -12.5484080000 59.8112310000 - H -55.7434010000 -2.1255890000 4.0044450000 - H -57.0831470000 -2.6203940000 3.5023080000 - H -46.5247720000 -5.4919450000 14.8178280000 - H -45.5596600000 -4.3255590000 14.8180280000 - H -57.2285450000 -8.0803240000 22.5031340000 - H -56.1310550000 -8.4154980000 23.4905910000 - H -52.9847380000 -7.9197380000 23.4531430000 - H -53.8009980000 -7.2650230000 24.5472010000 - H -53.8351950000 -2.2909280000 8.7751570000 - H -54.8898280000 -1.6376980000 9.6428750000 - H -42.3396490000 -8.3054520000 12.7668160000 - H -41.5442790000 -9.1426750000 11.7878680000 - H -32.6232810000 -20.1984580000 15.1852570000 - H -32.1208230000 -21.2681690000 14.2391330000 - H -58.8589990000 -3.7682580000 3.4922950000 - H -58.6429100000 -3.5553170000 4.9754870000 - H -51.4839980000 -15.0706190000 61.7731920000 - H -51.4881160000 -13.5600740000 61.6725380000 - H -49.1508240000 -60.9140350000 3.3854540000 - H -49.6422800000 -62.3074760000 3.0557720000 - H -60.1457670000 -21.5638200000 19.3282490000 - H -59.0502070000 -20.5827100000 18.9689880000 - H -46.4809360000 -9.5804690000 56.9749110000 - H -46.6959880000 -8.5364770000 55.8998630000 - H -52.4737310000 -8.4804900000 38.3019830000 - H -53.1553820000 -8.2006410000 36.9795110000 - H -49.1033140000 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19.3294540000 - H -35.7204940000 -27.8047150000 17.3422120000 - H -36.3060170000 -29.1936810000 17.4830340000 - H -44.8590780000 -24.8403630000 24.2422130000 - H -43.9358100000 -25.6208030000 23.3309580000 - H -44.5225620000 -28.1852250000 20.8977820000 - H -43.1921580000 -28.7247120000 21.3782740000 - H -33.1411050000 -14.8664510000 15.9446240000 - H -32.3603860000 -14.1337770000 17.0149320000 - H -36.4144850000 -27.1399270000 26.3775930000 - H -37.7244880000 -27.8205870000 26.7129840000 - H -49.7620980000 -15.1740810000 18.2584570000 - H -48.4506350000 -14.4223820000 18.3415890000 - H -40.1789910000 -8.5677430000 23.6664920000 - H -39.3143150000 -8.9019180000 24.8633870000 - H -38.5601950000 -18.4643820000 26.1330170000 - H -37.3932280000 -18.4999140000 25.1692640000 - H -44.5094620000 -27.8619980000 23.8818860000 - H -44.1898460000 -28.1254060000 25.3380300000 - H -39.9927470000 -35.4269060000 25.4080270000 - H -39.1164820000 -34.5359670000 24.5534620000 - H -36.7511020000 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H -46.6624660000 -29.3566730000 20.9606050000 - H -35.9633060000 -34.2041330000 21.6457980000 - H -37.3152720000 -34.6632810000 21.1425430000 - H -60.2952280000 -14.8197840000 19.6275670000 - H -61.7093800000 -14.5209890000 20.0778900000 - H -32.2907720000 -8.4738690000 23.1109530000 - H -32.6397870000 -9.9215650000 22.8384440000 - H -40.3661770000 -31.0824110000 5.7137300000 - H -39.9273360000 -30.2052900000 6.8669740000 - H -32.6677370000 -21.1761590000 20.0496260000 - H -33.4846080000 -19.9313330000 19.7757180000 - H -48.2065260000 -36.7205960000 31.0476160000 - H -46.8394750000 -36.9261740000 30.4305210000 - H -25.8387550000 -14.4334060000 36.0463910000 - H -26.0723660000 -14.3956440000 34.5511010000 - H -62.1976880000 -24.1639550000 31.2433980000 - H -63.2097640000 -23.0978650000 30.8813920000 - H -37.2507720000 -22.2504390000 20.7458540000 - H -38.3615470000 -22.6432380000 19.7951780000 - H -45.5281660000 -32.8657170000 15.3920150000 - H -45.6774490000 -32.3183630000 13.9884430000 - H -26.9099870000 -9.4117760000 14.9948070000 - H -28.3080940000 -8.8351330000 14.9264550000 - H -35.6545320000 -24.3415810000 2.0414720000 - H -35.9862180000 -24.0928380000 3.4974960000 - H -49.9451240000 -31.0264410000 30.5939080000 - H -51.0763300000 -31.3783150000 31.5364860000 - H -41.7427810000 -27.2580040000 13.8206740000 - H -41.3077070000 -25.9201330000 14.3798760000 - H -45.7678740000 -26.3167650000 16.1905700000 - H -44.3230840000 -25.8873450000 16.0488770000 - H -44.9607100000 -22.7266170000 22.9394150000 - H -45.7029340000 -22.1913200000 24.1454240000 - H -29.6843210000 -23.3782970000 34.1540350000 - H -30.7174970000 -24.4504070000 33.8801330000 - H -36.2813650000 -23.1086500000 17.9548410000 - H -34.8807610000 -23.3290860000 17.4241710000 - H -47.0536020000 -30.5546040000 24.3147110000 - H -48.0448300000 -31.5765020000 24.8295760000 - H -39.3057590000 -35.0226660000 27.7373830000 - H -40.2974220000 -33.9862630000 27.2532670000 - H -42.6422020000 -24.2895440000 17.2856430000 - H -42.3727200000 -24.2056920000 15.7982820000 - H -30.9625570000 -1.9142510000 11.9265520000 - H -31.8765260000 -2.3212810000 10.7903820000 - H -37.5609760000 -23.0992620000 24.5454590000 - H -36.6572730000 -22.3189320000 25.4762130000 - H -38.3181290000 -35.6262300000 29.9429370000 - H -39.0465340000 -36.6335510000 30.8070120000 - H -40.1421920000 -23.9870080000 15.6993300000 - H -40.9785320000 -23.4458820000 14.5593230000 - H -50.0142050000 -22.9729600000 27.0755720000 - H -49.4863070000 -24.3900670000 27.0046650000 - H -38.7918690000 -25.5693110000 25.4594910000 - H -39.3221950000 -26.2422480000 26.7076120000 - H -41.5153950000 -21.7814570000 25.7244600000 - H -40.1392930000 -21.3784140000 26.2100470000 - H -38.1188950000 -28.3492190000 20.8088870000 - H -37.1019150000 -28.7523950000 21.8553550000 - H -43.3585020000 -28.0970270000 10.8671000000 - H -42.6633790000 -26.9890770000 11.6294290000 - H -47.0614950000 -31.1770550000 18.9335130000 - H -45.8746530000 -31.1716170000 19.8733380000 - H -40.0637290000 -24.7695320000 21.3474820000 - H -41.3333590000 -24.6677900000 22.1657630000 - H -39.5694280000 -27.6805740000 24.3216840000 - H -39.2822100000 -28.2820380000 22.9624040000 - H -33.6568560000 -28.3498210000 29.1711050000 - H -33.1191430000 -29.4925230000 30.0059660000 - H -30.9337210000 -20.8637830000 27.2945500000 - H -30.1195440000 -21.3993810000 26.1360390000 - H -36.1827430000 -17.2725690000 26.7769850000 - H -36.9967790000 -16.0874620000 27.2510760000 - H -42.0347760000 -19.1601990000 27.2690600000 - H -43.2153010000 -18.2187670000 27.1597060000 - H -47.2225770000 -27.9363210000 30.9422970000 - H -46.9981930000 -27.9109170000 29.4453330000 - H -44.8404080000 -4.9248520000 31.2465180000 - H -45.0052560000 -6.1050990000 30.3128500000 - H -47.5267780000 -25.0417490000 28.4792920000 - H -46.0372870000 -25.3113510000 28.4542630000 - H -55.6774230000 -4.5542420000 28.4058200000 - H -57.0895430000 -4.4272380000 27.8750810000 - H -39.6973410000 -21.3949410000 21.9096340000 - H -40.9998380000 -21.6403150000 22.6411990000 - H -43.2645420000 -22.1033410000 24.1594010000 - H -42.8452320000 -20.6808430000 23.8551410000 - H -42.5791800000 -30.4861410000 28.7322360000 - H -42.4713390000 -30.8730980000 30.1918690000 - H -34.1250660000 -12.2543360000 24.2601240000 - H -34.6167790000 -11.2977950000 23.1946930000 - H -49.5509740000 -28.6523060000 23.1814030000 - H -48.8840780000 -29.9956220000 23.3879150000 - H -39.1905080000 -35.9844740000 18.9234940000 - H -39.5583120000 -37.1520310000 19.8142390000 - H -30.9558010000 -25.3701940000 14.2456360000 - H -29.4727010000 -25.4227620000 14.5448800000 - H -41.0851140000 -9.8898120000 30.4887060000 - H -41.3136600000 -11.1390450000 31.3127680000 - H -50.1647960000 -25.6256200000 18.9570500000 - H -50.7202020000 -26.0761880000 20.2913690000 - H -42.3557410000 -28.1459890000 30.9564070000 - H -41.9456640000 -26.6890760000 30.9226860000 - H -44.3471820000 -14.6987060000 14.6880180000 - H -43.5529480000 -15.9354850000 15.0505990000 - H -38.0710480000 -32.2243160000 23.8320270000 - H -37.7175340000 -33.6080410000 23.3298060000 - H -36.6555260000 -29.2750200000 25.8053540000 - H -36.1105830000 -30.1952880000 24.7338880000 - H -45.1643190000 -30.1180850000 29.1290120000 - H -44.7504410000 -29.0033090000 30.0659610000 - H -42.5252770000 -20.5643930000 19.5955590000 - H -41.4846610000 -21.2814310000 20.4291470000 - H -44.0789950000 -23.0262040000 3.9841030000 - H -42.8639590000 -23.5516590000 4.7185960000 - H -45.8060140000 -19.8934800000 4.8502960000 - H -44.3545270000 -19.9703270000 5.2735850000 - H -56.6844650000 -57.4444390000 12.2645760000 - H -57.5879570000 -56.2408360000 12.1004530000 - H -42.5565630000 -2.6084940000 13.0691320000 - H -42.3007150000 -3.9678930000 13.6843330000 - H -40.8603960000 -8.7470450000 3.3120370000 - H -41.0335570000 -9.4523000000 1.9836820000 - H -32.2199830000 -2.6773190000 3.0629140000 - H -30.7853220000 -2.5717850000 3.5346200000 - H -32.7619150000 -5.3567660000 12.3003510000 - H -32.3079510000 -5.0577300000 13.7132870000 - H -39.4666030000 -22.2084650000 12.7919680000 - H -40.9325140000 -22.2160630000 13.1700430000 - H -32.6358700000 -63.1465680000 7.1695030000 - H -31.9917700000 -62.4072440000 8.3229470000 - H -34.1118910000 -36.8776660000 15.8761690000 - H -35.0379740000 -37.9657090000 16.3765960000 - H -41.3396150000 -11.8480680000 26.5440890000 - H -41.7133750000 -11.9873420000 25.0836780000 - H -38.1579470000 -3.8661760000 23.5383870000 - H -38.0694780000 -5.0865040000 24.4299400000 - H -39.1166890000 -5.2302530000 3.3390450000 - H -37.8554760000 -4.9695030000 4.1348140000 - H -61.4857490000 -60.8222840000 6.9764960000 - H -62.6703200000 -59.8952410000 6.8053830000 - H -34.2465800000 -1.1293140000 13.0658630000 - H -32.8396800000 -1.4634220000 12.6176470000 - H -49.3451350000 -6.4548870000 3.6071230000 - H -49.2285720000 -6.0507220000 5.0614130000 - H -34.4954330000 -7.7868770000 6.0832860000 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-30.1791960000 -29.8738300000 14.9863530000 - H -29.8684600000 -28.4015760000 15.1531050000 - H -30.2930670000 -14.0363730000 8.9532240000 - H -29.0025100000 -13.4232280000 8.4528100000 - H -37.5132210000 -7.8371750000 0.9817720000 - H -38.6713770000 -8.5893270000 0.3614200000 - H -38.8629580000 -19.9229910000 17.6394550000 - H -38.9540180000 -19.2657750000 16.2786950000 - H -45.3381880000 -8.1949270000 -0.5217190000 - H -45.5231010000 -9.6205620000 -0.0470950000 - H -28.4003260000 -3.3297270000 3.0990980000 - H -28.5305080000 -3.0978250000 4.5894560000 - H -36.7756990000 -28.7461910000 5.6841380000 - H -36.9261800000 -30.0295540000 4.8953210000 - H -63.1675130000 -8.1301370000 13.7692880000 - H -62.0116150000 -9.0707350000 14.0358780000 - H -43.3080570000 -34.6278700000 9.4315740000 - H -44.0154550000 -33.3606340000 9.8623830000 - H -36.8031430000 -6.5934500000 9.7926990000 - H -37.9564640000 -7.5266470000 10.0941800000 - H -36.4457040000 -36.3384310000 5.6826290000 - H -37.5655280000 -37.3218000000 5.4164030000 - H -39.8103860000 -10.9006990000 12.1110340000 - H -40.3932680000 -10.6392400000 13.4835430000 - H -32.9457070000 -11.0796520000 3.7818500000 - H -32.2736310000 -9.9003310000 3.1114680000 - H -43.9906650000 -15.6048150000 5.1085220000 - H -44.1891010000 -16.7955730000 6.0220940000 - H -42.3977570000 -61.9192010000 9.0893320000 - H -42.1158980000 -63.2287020000 9.7947800000 - H -33.8492280000 -15.2192350000 6.9413390000 - H -34.4527620000 -13.8336660000 7.0298850000 - H -47.4356360000 -11.9829730000 13.2102040000 - H -46.9616120000 -12.2940860000 14.6139140000 - H -34.4083390000 -15.1455070000 10.6265850000 - H -33.7944360000 -14.7363660000 9.3046090000 - H -58.3901380000 -0.0347720000 14.2239880000 - H -57.7070460000 -0.8428150000 15.3067380000 - H -37.8389440000 -32.8893150000 15.1075920000 - H -38.6446930000 -31.7341130000 15.6627260000 - H -48.2816360000 -16.8694310000 21.8377340000 - H -48.3100850000 -18.3828600000 21.8128870000 - H -31.3414520000 -12.7323730000 62.1813570000 - H -30.6278920000 -13.2868790000 60.9667580000 - H -58.2269150000 -13.7398630000 18.8508830000 - H -58.9264040000 -12.8871360000 19.8879300000 - H -47.5275890000 -13.3239750000 36.2869020000 - H -46.2262870000 -13.1959890000 35.5239300000 - H -1.9503970000 -29.3452840000 1.5335630000 - H -3.0931430000 -28.3528750000 1.5675070000 - H -55.8233240000 -2.5548170000 19.7740620000 - H -54.6760400000 -2.1851020000 20.6900030000 - H -41.0863870000 -14.9746810000 1.9591120000 - H -41.8383100000 -13.9243590000 2.7486250000 - H -35.5034000000 -2.2469520000 8.7609360000 - H -34.1231820000 -2.7733260000 9.0923320000 - H -27.4001970000 -12.4884110000 35.7395550000 - H -28.6366440000 -11.8643250000 35.1283170000 - H -30.2125340000 -11.1337270000 60.7223560000 - H -28.8003000000 -10.8054290000 60.2867990000 - H -47.7655680000 -8.2561140000 60.8361410000 - H -47.8344550000 -9.7201410000 60.4569660000 - H -42.6199440000 -7.4074440000 2.0243240000 - H -43.3577240000 -6.5395340000 3.0214750000 - H -46.8697150000 -6.1974300000 61.1600450000 - H -45.7668640000 -6.8374440000 60.3439610000 - H -45.2130130000 -3.8551040000 61.7670440000 - H -45.2218220000 -4.5789710000 63.0966430000 - H -1.1568590000 -13.7182250000 7.2803880000 - H -0.2908890000 -13.2516420000 8.4311670000 - H -41.0148880000 -6.7610420000 6.5920020000 - H -42.0245350000 -7.1122240000 5.5200040000 - H -41.0817000000 -32.5641090000 7.2803620000 - H -42.4707090000 -32.5243910000 6.6795530000 - H -34.9131590000 -9.2183190000 11.6673580000 - H -33.8121700000 -8.3597580000 11.0820440000 - H -34.0649880000 -11.5797600000 14.4313870000 - H -33.5835230000 -11.8769090000 15.8355910000 - H -45.0736940000 -8.0222330000 1.7126700000 - H -45.5439960000 -6.6570600000 2.1676590000 - H -46.6762430000 -4.8890600000 9.4083340000 - H -45.2841050000 -4.9893190000 9.9946730000 - H -36.8887590000 -13.4771930000 34.3354020000 - H -36.4836040000 -14.9343940000 34.2697580000 - H -31.9931480000 -60.9932600000 6.4132450000 - H -30.6764980000 -60.6204100000 5.7657030000 - H -30.3469500000 -13.4465190000 16.0017640000 - H -30.2312170000 -12.3662300000 17.0560300000 - H -45.0729900000 -17.7600430000 26.5171740000 - H -45.0100880000 -16.4383940000 25.7815220000 - H -39.5367670000 -15.5359620000 3.9200920000 - H -40.1583590000 -16.7349450000 3.2360170000 - H -43.3061030000 -3.7648360000 0.6284220000 - H -42.4129880000 -4.6817900000 1.4367750000 - H -41.5983280000 -15.1561000000 17.8171570000 - H -41.3275250000 -16.2531670000 16.8096830000 - H -61.7282880000 -4.4553870000 10.8211620000 - H -62.3919590000 -5.7359270000 10.3611040000 - H -3.9456380000 -2.7481760000 31.4180850000 - H -2.5648880000 -2.3731020000 31.9128020000 - H -36.9860760000 -19.2995550000 11.6196450000 - H -37.6496930000 -20.6030550000 12.0100230000 - H -32.7333830000 -20.3910010000 11.9850580000 - H -33.8737020000 -21.2636580000 11.5054360000 - H -61.0340010000 -62.3865070000 12.5157640000 - H -62.3734440000 -62.8623070000 13.0367250000 - H -44.0590340000 -6.5262980000 12.0829800000 - H -44.6754850000 -5.2225530000 12.5435590000 - H -45.5641620000 -10.8731840000 60.9995140000 - H -46.9509880000 -11.3882110000 60.6780240000 - H -36.9054390000 -9.8367090000 6.6781980000 - H -37.5735560000 -9.3308820000 7.9390130000 - H -51.8304790000 -3.0232980000 11.4926930000 - H -50.3534340000 -3.3207140000 11.6402660000 - H -46.0563430000 -9.6889930000 6.1958010000 - H -46.2408460000 -9.0635260000 4.8295490000 - H -43.0404320000 -16.9166180000 59.1917020000 - H -42.7537300000 -16.0090240000 58.0144290000 - H -37.0963340000 -59.9028880000 1.5269510000 - H -35.9684400000 -60.9126560000 1.5378360000 - H -51.2146530000 -15.9948390000 33.4571650000 - H -50.9278620000 -14.7800190000 34.3138200000 - H -49.2320140000 -9.2408170000 7.9264140000 - H -49.5370700000 -7.9391520000 8.6366980000 - H -37.1522970000 0.2085460000 22.3778530000 - H -36.3150280000 -0.9821530000 22.7939190000 - H -45.4685520000 -9.8084180000 10.6434290000 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13.8086690000 - H -37.6606840000 -13.8008250000 14.8226420000 - H -43.2688520000 -10.9340260000 27.1225280000 - H -44.0575950000 -11.5236640000 28.2723570000 - H -42.0574410000 -7.7715930000 8.2893640000 - H -41.2836510000 -6.7015470000 9.0297340000 - H -35.5570140000 -17.8565400000 19.3163130000 - H -35.5167980000 -18.7437760000 20.5423180000 - H -39.1351570000 -11.0861760000 3.4642590000 - H -40.3016810000 -10.8103540000 4.3889430000 - H -46.4643210000 -1.0336210000 5.7229970000 - H -45.6466610000 -2.0088160000 6.5429500000 - H -36.2398290000 -12.6546100000 16.5358930000 - H -37.7388950000 -12.4687290000 16.6366220000 - H -40.1117060000 -16.6231520000 28.2580700000 - H -39.7818010000 -15.6574780000 29.3763410000 - H -44.1152650000 -1.6244460000 4.1468520000 - H -43.1425450000 -0.6196780000 3.5670650000 - H -39.3169840000 -30.0509730000 25.9956620000 - H -39.8982500000 -29.5775760000 24.6803970000 - H -43.9769280000 -5.1823380000 7.2471930000 - H -43.1957330000 -5.5948020000 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34.2832080000 - H -45.4292380000 -26.5175170000 41.9395240000 - H -45.4721220000 -27.8282190000 41.1831400000 - H -58.0676100000 -15.0767990000 49.2994420000 - H -57.8348910000 -14.8551170000 50.7788320000 - H -50.4070850000 -30.4188700000 62.7118290000 - H -51.5114850000 -29.4875440000 63.1644070000 - H -55.3512100000 -14.8551140000 60.9060880000 - H -54.1414050000 -15.7220610000 61.1829790000 - H -60.8538160000 -22.9560360000 39.7758600000 - H -62.2685490000 -23.0472350000 40.3069990000 - H -53.8264870000 -21.8865280000 36.9668460000 - H -52.6853320000 -22.4566790000 36.1516220000 - H -54.4053690000 -24.3747240000 44.3944570000 - H -55.7129430000 -24.1733000000 45.1303750000 - H -32.1533830000 -7.3069930000 42.2636320000 - H -31.4323140000 -8.5868170000 42.6297010000 - H -60.7207310000 -28.2294700000 43.0560270000 - H -60.5635200000 -28.7725940000 44.4603760000 - H -29.9041470000 -21.1958950000 33.9827140000 - H -29.4538440000 -21.2238680000 35.4278230000 - H -40.5115580000 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35.7540340000 - H -52.7221780000 -31.0231390000 37.1171460000 - H -51.6082890000 -27.7087210000 36.2161460000 - H -52.3413660000 -26.9703250000 35.1164800000 - H -52.6244720000 -1.2876260000 39.9259170000 - H -53.8286000000 -1.6825610000 39.0976670000 - H -40.1370720000 -16.8932990000 38.4640840000 - H -39.6664300000 -18.2990150000 38.7712540000 - H -43.4758820000 -18.3399190000 43.1113320000 - H -43.7139460000 -19.4872690000 42.1527870000 - H -61.7184190000 -18.7720680000 46.3679690000 - H -60.4536460000 -19.4872260000 46.7931700000 - H -32.2393370000 -33.7674740000 32.0575720000 - H -31.2503130000 -34.4917380000 31.1692200000 - H -56.1899470000 -5.4997340000 44.3085600000 - H -56.7554100000 -6.1643190000 45.5456830000 - H -57.8565980000 -23.6556490000 48.6380970000 - H -58.0150950000 -24.8928770000 49.4960260000 - H -61.4264370000 -21.1675430000 43.6386160000 - H -60.4157600000 -21.3019590000 44.7577060000 - H -55.8419930000 -0.0779010000 31.3260190000 - H -57.3213130000 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35.6220160000 - H -55.3400120000 -14.9229390000 47.9306290000 - H -55.9023640000 -14.6509770000 49.3096470000 - H -1.4050990000 -26.0248220000 52.4157730000 - H -0.0623490000 -25.3738010000 52.1606470000 - H -30.6629340000 -24.1460790000 46.6391570000 - H -29.3356560000 -24.7995140000 46.3178280000 - H -46.1383430000 -3.1605270000 53.5020910000 - H -46.5171760000 -1.7524900000 53.0948870000 - H -51.8739300000 -33.1768230000 54.8272540000 - H -53.1018530000 -33.4694760000 53.9915180000 - H -56.8774550000 -12.5115290000 35.7656380000 - H -55.4289740000 -12.2441000000 35.4159540000 - H -57.7323810000 -17.5759550000 55.6841400000 - H -56.3944440000 -17.8662760000 56.3303090000 - H -55.4739540000 -27.5837990000 47.5734340000 - H -55.3400570000 -26.1359460000 47.1519030000 - H -52.9952110000 -25.0436330000 1.3664080000 - H -53.8403340000 -23.7930980000 1.4839880000 - H -53.1604330000 -30.6871660000 54.5525110000 - H -52.9896760000 -30.4518010000 56.0382230000 - H -46.0691540000 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56.7220900000 - H -55.0533720000 -1.1444970000 60.3490770000 - H -55.9910450000 -2.1649770000 59.7397460000 - H -55.0625210000 -14.8935490000 54.5102980000 - H -55.7326880000 -16.0774530000 53.8461110000 - H -59.3782090000 -59.1691000000 57.9793030000 - H -59.7875900000 -57.9215360000 57.2257200000 - H -47.6164560000 -14.8033670000 52.8315600000 - H -46.5746950000 -15.2131570000 53.8507270000 - H -57.3611460000 -9.6988640000 45.6915340000 - H -56.0048800000 -9.6254590000 45.0229160000 - H -51.9724970000 -29.5199470000 2.7967070000 - H -53.2896300000 -28.8719830000 2.4263030000 - H -43.8374150000 -3.9686310000 56.7505160000 - H -44.5933770000 -2.7593130000 57.2584230000 - H -51.8214310000 -19.1263240000 43.8313540000 - H -50.4047230000 -18.6010870000 43.9260230000 - H -49.3111240000 -23.3317200000 50.5849650000 - H -48.6748360000 -24.5936670000 50.0422660000 - H 0.0895870000 -4.9981100000 55.6313420000 - H -0.2473540000 -4.1195880000 56.8173290000 - H -49.8570260000 -7.6993090000 49.0697070000 - H -50.4470950000 -6.7752970000 50.1136980000 - H -59.3711060000 -9.7640580000 50.9103500000 - H -58.1792930000 -10.3292890000 50.1673900000 - H -43.5444690000 -9.8280640000 60.1482260000 - H -43.2176870000 -11.2671220000 60.4861890000 - H -53.3531650000 -18.5998150000 60.3978450000 - H -52.2417580000 -19.6141730000 60.2312680000 - H -44.5538500000 -6.2285170000 50.5378760000 - H -43.7579980000 -5.9646880000 51.7983950000 - H -52.2799850000 -13.0705020000 47.0077380000 - H -50.8401650000 -12.8276100000 47.4075070000 - H -46.7122680000 -7.9631720000 49.3936640000 - H -48.1772420000 -7.8241050000 49.0381280000 - H -54.4089520000 -12.1781490000 46.8220770000 - H -54.4239540000 -12.9659730000 48.1147500000 - H -40.7063980000 -29.7247050000 44.0467610000 - H -41.7407140000 -28.7660890000 44.5973440000 - H -50.1087170000 -8.7435290000 52.5330620000 - H -50.1819140000 -10.1218700000 51.9111980000 - H -50.1128860000 -1.7124720000 58.7903030000 - H -49.1530730000 -2.8775530000 58.9053790000 - H -2.1633900000 -15.3532080000 56.7991480000 - H -2.6373850000 -14.6924540000 58.0761090000 - H -42.0060020000 -1.8361580000 43.7032090000 - H -43.3376390000 -1.1237390000 43.5978740000 - H -56.8085600000 -2.7594320000 54.4857330000 - H -55.7925340000 -1.6610650000 54.7163340000 - H -51.1826990000 -21.6887490000 45.2501600000 - H -50.2027020000 -22.8322180000 45.4050150000 - H -58.3263890000 -19.5329060000 38.5500230000 - H -58.6797570000 -18.0611560000 38.5813080000 - H -56.6859400000 -25.6424090000 41.6740150000 - H -56.8030250000 -26.0150920000 43.1366470000 - H -33.4040650000 -13.0465340000 50.6395110000 - H -32.1766050000 -13.9166700000 50.4718790000 - H -60.8700510000 -60.4936130000 56.8976060000 - H -61.4421770000 -61.2279780000 55.7037570000 - H -44.1395560000 -18.0486650000 45.5365130000 - H -44.9227880000 -19.2390340000 45.0251760000 - H -45.0951590000 -9.5161580000 50.2665320000 - H -44.9730270000 -8.1716390000 50.9515480000 - H -52.4301490000 -3.8968420000 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52.8182420000 - H -60.1551210000 -9.9635960000 59.4729890000 - H -59.5771330000 -8.8096410000 60.2643240000 - H -47.4332630000 -27.8787460000 48.3546820000 - H -47.8892430000 -27.6356540000 46.9316980000 - H -1.8275950000 -60.8114850000 54.9608010000 - H -0.6735210000 -60.9170130000 53.9867000000 - H -59.0197180000 -5.7389480000 46.6873430000 - H -58.3839620000 -4.6505420000 45.8488430000 - H -57.9803060000 -11.5641870000 62.8512010000 - H -58.7010940000 -10.4444050000 62.1311680000 - H -44.6314820000 -6.9177980000 48.1050100000 - H -43.7523940000 -7.2512310000 46.9184510000 - H -62.3790320000 -58.8577610000 53.0349520000 - H -61.3084310000 -59.8143820000 53.5151450000 - H -60.6099930000 -3.2713330000 51.0121550000 - H -61.6199000000 -3.6213540000 49.9400220000 - H -52.7968970000 -9.4215960000 33.0824620000 - H -54.2198640000 -8.9900580000 32.7981450000 - H -58.1792000000 -7.7935980000 54.7734120000 - H -57.9654270000 -8.8818210000 55.8039300000 - H -60.7877610000 -8.4015830000 58.0997310000 - H -60.0483930000 -7.8462020000 56.9010720000 - H -54.6832970000 -5.7759570000 53.1962640000 - H -55.2531240000 -6.6876540000 52.1304310000 - H -42.6799510000 -8.1355820000 55.0136570000 - H -41.2603910000 -8.5779540000 54.7289640000 - H -47.3206540000 -6.4834230000 54.2698370000 - H -46.8404260000 -5.8925910000 55.5783450000 - H -1.2697380000 -11.2866180000 56.0462890000 - H -0.5965780000 -10.0306300000 55.5351680000 - H -55.8945830000 -8.7983110000 51.1832880000 - H -55.7729550000 -9.1199690000 52.6576140000 - H -55.6382240000 -9.0407060000 49.2179080000 - H -56.1075200000 -8.7031690000 47.8187210000 - H -60.3190130000 -10.6903380000 55.6185440000 - H -60.6514060000 -12.1290110000 55.9526540000 - H -49.8367680000 -6.4990420000 53.2743250000 - H -49.6024570000 -7.5435500000 54.3448380000 - H -46.7481360000 -13.0493250000 50.8791830000 - H -45.9152460000 -11.8850320000 51.3717370000 - H -59.6766200000 -17.2640720000 50.7989240000 - H -58.4688940000 -17.3175490000 51.7102050000 - H -54.5214010000 -10.9617110000 49.0163810000 - H -53.9185750000 -10.2630050000 50.2165090000 - H -45.0168190000 -11.7044330000 57.2249110000 - H -44.6955200000 -10.9098840000 58.4728500000 - H -50.3297060000 -4.0316720000 1.0279450000 - H -50.6164120000 -3.0818190000 -0.1155040000 - H -60.1409810000 -15.6021810000 55.1437540000 - H -59.7840500000 -16.2002390000 53.7995720000 - H -57.6916040000 -23.9446690000 51.0757240000 - H -57.6910480000 -22.9752550000 52.2385350000 - H -46.6692280000 -14.1298180000 40.6141360000 - H -46.7265140000 -15.4711140000 41.3138060000 - H -30.9663490000 -5.0743860000 2.2049200000 - H -32.1308900000 -5.8656940000 1.6485290000 - H -35.7061330000 -19.6781290000 42.5822270000 - H -34.3771120000 -20.1575420000 43.1260660000 - H -55.0325620000 -30.6015590000 48.1954040000 - H -55.6734500000 -29.8345040000 47.0583970000 - H -55.7219580000 0.5409970000 42.4088320000 - H -55.9308210000 -0.9359240000 42.1500370000 - H -57.2084840000 -13.9533090000 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29.9072230000 - H -57.0560860000 -60.3172110000 51.8267560000 - H -56.3613330000 -61.5845600000 51.3761560000 - H -52.0006690000 -31.5922400000 51.5322980000 - H -51.6733590000 -32.0069040000 52.9510360000 - H -42.4250170000 -7.2220160000 60.5343050000 - H -41.9360880000 -8.5391620000 61.0981930000 - H -47.2656920000 -3.9105910000 46.6105060000 - H -47.8073200000 -4.9322570000 47.5876110000 - H -30.4007200000 -6.9941740000 39.6302190000 - H -29.5841100000 -8.2485340000 39.4030060000 - H -54.5663150000 -0.1807770000 34.2449710000 - H -55.8360600000 -0.5257770000 33.4962260000 - H -55.0241970000 -5.0804330000 55.5857350000 - H -54.9700340000 -4.1294690000 54.4090330000 - H -42.4441560000 -9.9189970000 43.5699740000 - H -41.3150130000 -10.4437920000 44.4310900000 - H -59.3130960000 -5.2300470000 59.2974060000 - H -59.9474010000 -6.0723320000 58.2110780000 - H -60.1761620000 -24.8964840000 57.5010330000 - H -59.6578660000 -25.0764680000 56.0900510000 - H -58.3406510000 -6.3691550000 52.5886990000 - H -57.6378660000 -7.6911480000 52.3643710000 - H -35.5816690000 -10.9194770000 61.4497910000 - H -34.9376420000 -11.1703370000 62.7967110000 - H -60.3656480000 -11.1835290000 46.5344830000 - H -59.6319330000 -11.9586440000 45.4608190000 - H -52.0206660000 -8.8617580000 51.2332000000 - H -53.0065660000 -7.7435690000 50.9694750000 - H -33.5548200000 -12.1215130000 55.6438870000 - H -34.7044420000 -12.6736550000 54.8281640000 - H -61.8169950000 -61.1157960000 51.7183030000 - H -62.0351060000 -62.5498790000 51.2850270000 - H -57.6536100000 -19.4079460000 57.0559910000 - H -56.6686880000 -19.4776840000 58.2035790000 - H -53.8936000000 -12.9367950000 62.0160630000 - H -53.7200610000 -11.4345890000 61.9442740000 - H -52.1420910000 -7.5770850000 56.5539440000 - H -51.4374530000 -8.9080140000 56.7088920000 - H -39.7965840000 -4.0511590000 51.9623460000 - H -38.7498120000 -3.2112640000 52.6628730000 - H -56.3669070000 -10.3249020000 56.0115600000 - H -56.7946380000 -10.4663580000 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37.7804140000 - H -35.8828570000 -14.5063750000 39.0255540000 - H -38.7772260000 -20.2567250000 36.6706800000 - H -39.9620110000 -19.3161300000 36.7295030000 - H -40.9059090000 -24.2306680000 56.0666010000 - H -40.6728500000 -23.3338660000 54.8693850000 - H -32.5016970000 -1.6143280000 34.9074200000 - H -32.4815750000 -2.7358840000 33.8907580000 - H -39.8668770000 -23.0008870000 36.3158800000 - H -38.8258550000 -23.5609210000 35.3700840000 - H -39.5653510000 -2.7833630000 43.5603420000 - H -40.0847340000 -2.5549820000 42.1567830000 - H -33.0346930000 -18.6434340000 32.3968850000 - H -32.6281460000 -18.1623740000 31.0202230000 - H -32.5585310000 -6.6738280000 35.2609270000 - H -33.9843000000 -6.9978720000 34.8684060000 - H -37.4396200000 -26.2353150000 38.0771260000 - H -37.1383370000 -27.3418260000 39.0654360000 - H -34.5188950000 -27.4750370000 41.9945430000 - H -34.4417380000 -26.0498090000 41.4898970000 - H -37.6651770000 -16.8796240000 34.4524640000 - H -36.5555170000 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31.6559150000 - H -43.3105470000 -7.1688060000 31.6149000000 - H -28.0357340000 -23.0500630000 31.0781970000 - H -29.1818880000 -23.7953920000 31.7283580000 - H -44.8371050000 -21.8001910000 56.3254830000 - H -43.7893190000 -22.7064530000 55.7149680000 - H -33.8952330000 -28.8931620000 39.8473780000 - H -33.9036430000 -27.8365240000 38.7632470000 - H -40.9439320000 -23.9809420000 58.5812740000 - H -39.4657540000 -24.3010790000 58.5149710000 - H -31.9500410000 -25.6304930000 45.2822410000 - H -31.9738130000 -24.8546440000 43.9824760000 - H -32.6433830000 -22.6283520000 38.5093690000 - H -32.5142930000 -24.0437330000 37.9879010000 - H -47.8808130000 -26.0883280000 34.0980260000 - H -47.1284830000 -27.0816430000 33.2382460000 - H -32.1495710000 -26.2254060000 31.9784270000 - H -33.2042160000 -25.1457270000 32.0963730000 - H -37.4375930000 -24.5204940000 33.4849510000 - H -37.8004350000 -23.6578940000 32.2949250000 - H -34.2744580000 -27.8681480000 44.6184190000 - H -34.1478710000 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2.1397720000 - H -26.9926810000 -35.7842110000 2.1931830000 - H -20.0445240000 -34.5817000000 22.0222540000 - H -19.6463650000 -34.2320480000 20.6041180000 - H -21.9978840000 -3.5232520000 13.9009970000 - H -21.5623440000 -3.9643950000 15.2821530000 - H -21.1823030000 -39.7522480000 29.5166410000 - H -21.6625850000 -38.3339150000 29.7392550000 - H -26.2548650000 -39.5383680000 13.2710570000 - H -24.8702050000 -39.9995780000 12.8686930000 - H -6.5166240000 -47.7878170000 6.2466150000 - H -7.4074300000 -48.9298190000 5.8059420000 - H -32.0599390000 -34.1388810000 3.7148950000 - H -31.9453320000 -33.1226710000 4.8311730000 - H -18.4264690000 -39.3523330000 17.5891990000 - H -19.8159790000 -39.3115940000 18.1887810000 - H -22.1224560000 -37.5577460000 16.9406080000 - H -21.8251750000 -38.5632140000 18.0326490000 - H -27.8223050000 -41.4325470000 27.9282420000 - H -28.6980920000 -41.5277760000 29.1594300000 - H -30.2041820000 -4.7431110000 25.5636560000 - H -30.3746200000 -3.7754240000 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23.7928310000 - H -17.5456840000 0.3739710000 24.1838480000 - H -9.3050240000 -57.5277050000 21.1747180000 - H -10.0074390000 -56.2633310000 21.6217810000 - H -2.5288490000 -48.1811920000 20.9005770000 - H -1.2654890000 -48.8457940000 21.4046810000 - H -8.6323080000 -53.9713450000 24.3167750000 - H -8.6910480000 -52.8452870000 23.3066060000 - H -11.0634660000 -54.0149350000 23.4339360000 - H -10.5784450000 -52.8586160000 22.5856590000 - H -19.0493360000 -1.7111260000 20.3532010000 - H -18.0679500000 -1.3457130000 21.4464760000 - H -11.3647050000 -58.9498670000 20.2623090000 - H -10.3630930000 -60.0389220000 19.9419530000 - H -1.8285570000 -57.2741450000 29.0080740000 - H -2.8282240000 -58.3078970000 28.5348750000 - H -2.7168670000 -57.3974650000 16.3452380000 - H -2.8687190000 -58.7090730000 15.6046150000 - H -24.9667260000 -52.5860660000 20.8183650000 - H -23.7954200000 -53.2786220000 21.4819180000 - H -0.4028510000 -58.8355240000 4.8604860000 - H -1.9166250000 -58.8538300000 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8.9103050000 - H -11.0388580000 -45.1439430000 8.1813800000 - H -5.5424740000 -33.7749280000 61.0080870000 - H -5.8530600000 -34.1132810000 62.4506360000 - H -2.5059600000 -46.0514120000 17.9693010000 - H -1.3877730000 -45.1196430000 18.3856660000 - H -12.7440660000 -46.0352520000 13.3737540000 - H -12.0470150000 -44.8504640000 14.0080180000 - H -0.6751230000 -40.2346750000 17.3808150000 - H -0.0863010000 -39.4454880000 16.2308720000 - H -26.5634280000 -40.4261200000 9.5632750000 - H -25.3127460000 -39.8635740000 10.2045480000 - H -7.8877580000 -55.2626630000 16.7623070000 - H -6.6389280000 -54.4765850000 16.4240740000 - H -20.2749610000 -41.7362010000 24.8005180000 - H -20.9969510000 -43.0524660000 24.9956370000 - H -1.6977320000 -48.9179520000 1.5680600000 - H -2.4749930000 -50.2032470000 1.7572110000 - H -26.2027390000 -45.3857750000 16.1522230000 - H -25.8070040000 -44.0524910000 16.7502570000 - H -61.8679120000 -46.4519110000 31.5928900000 - H -62.5876640000 -47.0500750000 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19.1369440000 - H -27.0774740000 -36.0520080000 19.8437520000 - H -5.6222960000 -40.6611720000 61.9473970000 - H -6.5872500000 -41.8236950000 62.0438370000 - H -7.7547550000 -4.6733290000 13.0636010000 - H -6.9433510000 -3.4652120000 12.6465010000 - H -7.9948380000 -45.6165940000 12.9047410000 - H -8.6890010000 -46.9610550000 12.8551750000 - H -7.8734030000 -44.7102400000 25.5967480000 - H -7.8927230000 -43.2158800000 25.3550680000 - H -12.6572210000 -34.9437940000 58.7058360000 - H -12.9475300000 -36.3135220000 58.1301080000 - H -10.1640040000 -43.2563350000 7.5682340000 - H -10.0510530000 -42.7185020000 6.1576060000 - H -13.9916700000 -31.6877620000 31.2029760000 - H -14.2237530000 -33.0843200000 31.7393130000 - H -6.7900330000 -33.5108690000 6.5571670000 - H -6.0588720000 -34.8142650000 6.3153880000 - H -59.9832380000 -42.2448760000 19.3796480000 - H -61.1758180000 -41.3273060000 19.5461150000 - H -14.7003780000 -43.8481750000 28.3179820000 - H -15.6030960000 -44.6339290000 29.2451220000 - H -7.4042210000 -48.1967740000 58.7077910000 - H -7.5965970000 -47.7764980000 57.2661750000 - H -4.2718790000 -38.2800230000 15.4548970000 - H -5.0065070000 -39.4131460000 14.7706100000 - H -10.9344050000 -43.7845880000 17.8451350000 - H -11.0581270000 -42.2898630000 17.6392570000 - H -32.2273850000 -39.2349900000 12.8181600000 - H -30.8373610000 -39.2578930000 12.2188240000 - H -33.5171290000 -39.1774950000 31.2138970000 - H -32.8609470000 -37.9572860000 31.8241510000 - H -9.1619500000 -46.6519250000 4.5885860000 - H -9.3670740000 -45.1519860000 4.5869730000 - H -61.4179490000 -56.7533880000 15.8756970000 - H -61.3773990000 -58.0180230000 15.0444640000 - H -27.6663170000 -35.2847470000 22.1464560000 - H -29.0127470000 -35.9219890000 22.4165370000 - H -14.5499400000 -42.3956190000 11.4167630000 - H -14.9125690000 -41.0143600000 10.9142500000 - H -11.6355940000 -37.6304940000 2.4740330000 - H -12.2693520000 -37.9098540000 1.1278520000 - H -10.8733310000 -43.6308330000 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39.8360740000 - H -26.6234510000 -58.3297600000 34.2401870000 - H -27.4222530000 -59.1083380000 35.2637230000 - H -17.1544510000 -44.0740050000 44.9689280000 - H -18.5036430000 -44.7012980000 44.6895040000 - H -22.3736800000 -57.0254980000 40.5678210000 - H -22.2953280000 -58.4697630000 40.1207720000 - H -30.4075690000 -56.8847200000 33.7940370000 - H -29.4584600000 -57.8278530000 34.5022640000 - H -28.4399650000 -29.0396000000 36.6176040000 - H -27.2303830000 -28.9496030000 35.7116750000 - H -21.5370620000 -56.5372250000 32.6141390000 - H -22.6797690000 -57.0865010000 31.7868480000 - H -24.1314210000 -57.6262410000 61.8195720000 - H -25.0765640000 -56.4610930000 61.6170150000 - H -21.9195010000 -51.0148410000 25.9868950000 - H -21.5069030000 -52.4033610000 25.5468160000 - H -16.9175280000 -55.0145010000 43.7770230000 - H -17.1185000000 -54.7832130000 42.2944540000 - H -28.2831550000 -46.5524530000 47.9194270000 - H -27.1899520000 -47.0298390000 46.9872760000 - H -23.9342420000 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40.4305820000 - H -21.4550540000 -31.9790050000 46.1940530000 - H -20.5647580000 -33.2031150000 46.1653620000 - H -33.4052360000 -32.0575350000 54.5127330000 - H -34.3051610000 -31.0507180000 53.8283730000 - H -5.3054530000 -45.1812330000 41.0310380000 - H -6.6309740000 -44.4517330000 41.0831850000 - H -27.7974850000 -56.1530940000 31.1211200000 - H -28.4283910000 -57.0906510000 32.1285110000 - H -21.9340530000 -62.2863330000 37.3079400000 - H -21.2444040000 -60.9951800000 37.6942070000 - H -15.1412490000 -53.1659050000 31.0153010000 - H -15.4730650000 -54.6374730000 30.8876980000 - H -25.8724670000 -47.8729620000 41.8521200000 - H -25.8965480000 -48.2804350000 43.3099540000 - H -25.6799020000 -36.6334930000 49.9876180000 - H -24.7133680000 -37.6720820000 50.5158610000 - H -19.0984380000 -61.5051310000 56.7643500000 - H -20.0112670000 -60.3038800000 56.6393130000 - H -32.5970950000 -48.6420130000 39.8517420000 - H -31.4552200000 -49.4883270000 40.3730580000 - H -22.5792000000 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42.4454400000 - H -22.2740500000 -46.9334050000 43.9350720000 - H -28.8180550000 -48.9932320000 38.9819090000 - H -30.0378690000 -48.1241180000 39.2023410000 - H -21.5148370000 -1.4304790000 31.5367250000 - H -22.4425520000 -1.2859010000 32.7243010000 - H -22.5251180000 -51.2754350000 50.0288460000 - H -21.3259310000 -51.4917730000 50.9272010000 - H -26.8075700000 -57.8994030000 37.8713970000 - H -28.1750830000 -58.2342700000 37.3149210000 - H -34.9331620000 -53.4062510000 36.2350770000 - H -35.0378680000 -53.4750090000 37.7437860000 - H -19.4060170000 -46.9522230000 43.2055630000 - H -18.8349780000 -48.1279430000 42.4416960000 - H -14.6405830000 -49.9910380000 43.7975660000 - H -15.3717430000 -48.8533940000 43.1170770000 - H -18.9740010000 -54.5132300000 26.6259850000 - H -17.7661610000 -53.6498280000 26.9218800000 - H -20.3789960000 -41.3752660000 48.0501500000 - H -19.7405470000 -41.6691290000 49.3910160000 - H -33.2923530000 -44.7576710000 45.2918830000 - H -32.7120690000 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58.2376110000 - H -2.6316840000 -55.1784800000 56.9727250000 - H -14.4745160000 -59.8572240000 1.1671940000 - H -15.0328500000 -59.8202670000 -0.2395020000 - H -26.5152500000 -49.1006110000 30.2552880000 - H -26.4639130000 -50.0585470000 31.4264480000 - H -17.6976050000 -55.0194740000 54.0861000000 - H -16.5350140000 -55.9425450000 53.7890900000 - H -23.6587340000 -51.7131920000 55.9134850000 - H -22.6396160000 -51.3462340000 54.8558290000 - H -26.4245780000 -2.2506130000 60.8078230000 - H -27.0753760000 -1.7695300000 59.5284030000 - H -20.8433230000 -53.2999700000 60.0357690000 - H -21.8975540000 -54.3406550000 59.7235770000 - H -19.8746290000 -54.8044170000 46.4901160000 - H -21.2006250000 -54.3902490000 45.8883730000 - H -7.9386810000 -39.5275790000 52.9609030000 - H -7.1885550000 -38.2231270000 53.1270690000 - H -23.4593660000 -4.3856450000 55.3514280000 - H -22.1992660000 -3.6680260000 55.7862440000 - H -26.2355090000 -33.9158930000 2.7731520000 - H -25.3031430000 -34.9392040000 3.3858700000 - H -22.6493660000 -49.7112710000 53.3070180000 - H -23.1966090000 -50.7202070000 52.3198670000 - H -19.6457850000 -48.3149470000 46.4164860000 - H -20.4358900000 -48.0330100000 45.1562710000 - H -27.6179220000 -51.9536390000 53.7480610000 - H -27.6819050000 -51.6305750000 55.2257050000 - H -2.1018520000 -44.3326930000 56.3381640000 - H -2.6902160000 -45.4476050000 55.4998950000 - H -12.5896640000 -53.5184280000 49.5782210000 - H -11.8534680000 -52.9065100000 48.4054180000 - H -24.5237550000 -54.9184440000 50.6595120000 - H -23.4565720000 -54.4102120000 49.7136180000 - H -27.5818030000 -28.3041160000 61.6899750000 - H -27.1857450000 -29.1436820000 62.8858690000 - H -23.7291360000 -61.9885570000 56.9648270000 - H -23.1397990000 -61.9350470000 58.3582810000 - H -18.7171770000 -51.2490160000 61.5373370000 - H -20.1936850000 -51.2601960000 61.2031300000 - H -24.8177100000 -51.5483290000 57.8525450000 - H -25.4298210000 -50.5733780000 56.8693420000 - H -25.9365510000 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33.0511790000 - H -30.5235780000 -37.7790360000 31.3832790000 - H -29.1474330000 -38.0319070000 30.8051990000 - H -33.3330020000 -45.4259690000 55.8748250000 - H -32.7501150000 -46.1077090000 57.0944020000 - H -27.5529290000 -54.8653310000 35.3857250000 - H -27.4620840000 -55.7524250000 34.1623250000 - H -32.1420600000 -38.0521590000 40.4695750000 - H -32.5955360000 -39.1036630000 41.4598240000 - H -12.8738750000 -39.6688100000 43.9484700000 - H -11.6790530000 -39.4896180000 44.8607130000 - H -28.3717010000 -58.7705700000 43.1011580000 - H -27.6822610000 -59.7953030000 43.9766520000 - H -24.8541800000 -33.0987580000 33.9056700000 - H -25.0100020000 -33.2241110000 32.4050360000 - H -23.2999850000 -40.6871130000 36.2076130000 - H -24.0229910000 -39.9032530000 37.2821920000 - H -25.5022770000 -43.1042660000 34.1971180000 - H -25.8604490000 -43.9292760000 35.4148890000 - H -25.7883510000 -42.4443940000 42.6404540000 - H -26.1129370000 -41.0166860000 42.2555020000 - H -22.0587050000 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39.0754690000 - H -60.4636800000 -44.9420060000 38.8626930000 - H -60.8352570000 -46.3951400000 38.6571980000 - H -22.6081930000 -48.7862400000 29.3665540000 - H -22.9493620000 -49.1512460000 27.9374740000 - H -29.6870710000 -35.9001420000 45.9187110000 - H -29.6402540000 -34.6866340000 45.0147730000 - H -17.6479330000 -39.7679140000 34.3670630000 - H -17.8908000000 -38.6392130000 33.3878060000 - H -23.0699750000 -36.7956000000 37.7961620000 - H -21.6791020000 -36.3098080000 38.1445510000 - H -21.0525490000 -45.1683040000 48.6268550000 - H -20.5002870000 -43.7810610000 48.3769380000 - H -21.8135910000 -60.9112820000 41.8748300000 - H -21.4426130000 -61.3694570000 43.2692280000 - H -26.7174220000 -31.1900700000 39.2247980000 - H -27.9823240000 -31.8419290000 39.7415170000 - H -17.6722510000 -45.5180230000 34.2129520000 - H -16.3837320000 -45.0852220000 33.5463960000 - H -23.2201900000 -42.1703370000 43.7998560000 - H -22.2967930000 -42.2464090000 42.6025900000 - H -12.8505560000 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42.0065300000 - H -24.9055490000 -37.2536280000 30.2432340000 - H -25.4999650000 -37.2373150000 31.6354620000 - H -19.9476500000 -36.8945550000 42.5217440000 - H -18.7854240000 -37.0198170000 43.4837390000 - H -15.7627710000 -41.1890210000 59.6947290000 - H -17.1734670000 -40.7471280000 60.0211690000 - H -30.9057160000 -36.9437270000 38.9548890000 - H -29.7868910000 -37.5560120000 39.7705080000 - H -34.4431830000 -45.9319750000 46.6331650000 - H -34.5347490000 -46.7273730000 47.9180200000 - H -20.8263420000 -46.3198720000 51.9287170000 - H -20.5278860000 -45.0200630000 51.2122550000 - H -26.0285250000 -44.9844810000 37.7901560000 - H -24.6618600000 -44.3874550000 37.5299960000 - H -23.1852900000 -45.2476940000 44.8805510000 - H -22.3447590000 -45.3984440000 46.1306210000 - H -28.3550610000 -40.7655080000 59.2059530000 - H -26.9788650000 -40.2791200000 58.8041970000 - H -22.5400450000 -43.2402200000 37.7392740000 - H -22.4036050000 -44.7079740000 38.0842070000 - H -15.8471850000 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45.9484530000 - H -25.0845570000 -33.9603970000 45.3351470000 - H -16.0107850000 -57.7972720000 53.2715300000 - H -15.8431020000 -58.1428470000 54.7358920000 - H -30.1451560000 -51.7722160000 55.6389120000 - H -30.2870200000 -52.5739310000 56.9152440000 - H -23.7170490000 -47.9348680000 58.5328020000 - H -24.7570290000 -48.2311160000 59.5923180000 - H -19.8224660000 -30.0341690000 59.3229230000 - H -19.4314160000 -28.6782220000 59.8709950000 - H -23.0654820000 -0.7697150000 55.4967030000 - H -23.4096570000 -2.1421210000 54.9582410000 - H -15.7067050000 -43.9929380000 48.0842100000 - H -14.7650130000 -43.0315020000 47.3908470000 - H -26.4729490000 -43.1237560000 57.7666590000 - H -26.3778620000 -42.6514840000 56.3314540000 - H -25.6118420000 -60.2137490000 56.6434710000 - H -25.6113930000 -61.0792770000 57.8855490000 - H -20.2615260000 -52.6826860000 46.7571320000 - H -19.5569610000 -51.4297400000 47.2321160000 - H -19.5738500000 -47.1658230000 57.9946750000 - H -20.9638840000 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58.6171120000 - H -24.9162310000 -31.7476200000 58.1998300000 - H -31.0041320000 -43.8065820000 60.8513900000 - H -31.7278650000 -44.8986240000 61.6100390000 - H -9.2911560000 -34.2413650000 46.1973280000 - H -10.3500940000 -33.3939900000 45.5246450000 - H -21.6737060000 -45.9061780000 55.0511330000 - H -20.7444640000 -46.6677140000 55.9722560000 - H -21.3764460000 -53.9417450000 53.4640560000 - H -20.3478000000 -54.1237500000 52.3683110000 - H -21.5078200000 -48.3682230000 37.0554040000 - H -22.0195450000 -47.5831730000 38.2444070000 - H -27.2184050000 -60.2586150000 46.6217540000 - H -28.3486950000 -60.3921310000 47.6200100000 - H -61.5633450000 -40.8680260000 57.6165880000 - H -60.4851330000 -41.5784610000 56.8262480000 - H -26.9478750000 -37.8489530000 1.9919390000 - H -27.2147300000 -39.0516160000 2.8718740000 - H -17.0692350000 -42.7985230000 42.2260370000 - H -16.2826710000 -41.9069740000 43.1632420000 - H -18.2296820000 -44.4011880000 53.5552940000 - H -19.6530130000 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53.2180220000 - H -27.5855790000 -48.6090790000 50.9151350000 - H -27.8898040000 -50.0155700000 51.3853750000 - H -20.5955450000 -37.5894580000 57.2346450000 - H -21.0825010000 -36.5231860000 56.2766090000 - H -15.5389310000 -43.9917730000 56.1716410000 - H -14.2080270000 -44.3298640000 55.5342370000 - H -28.3101920000 -37.0569680000 56.8847320000 - H -26.8618350000 -37.2685470000 56.4982180000 - H -30.3460750000 -48.0348880000 46.3152670000 - H -30.2550260000 -49.4415960000 46.8673350000 - H -19.4102430000 -51.3318260000 43.9863770000 - H -20.4385900000 -50.8332890000 44.9792820000 - H -12.4864990000 -42.3068440000 30.7643710000 - H -12.5698100000 -40.8891870000 31.2889700000 - H -10.0134120000 -31.6416980000 57.6882070000 - H -9.7160640000 -30.9329540000 56.3839220000 - H -61.7166770000 -49.5752910000 46.9168120000 - H -62.7883020000 -49.7038860000 47.9784050000 - H -26.4650860000 -59.9941720000 49.1701850000 - H -26.0818170000 -61.4274710000 49.4712730000 - H -21.7751800000 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62.1241440000 - H -29.9139610000 -54.5675070000 1.4701330000 - H -31.3414390000 -55.0659180000 1.5462200000 - H -24.1587820000 -47.0826570000 53.9069650000 - H -24.4086670000 -46.0806900000 55.0139940000 - H -8.4273260000 -41.6351000000 2.7561180000 - H -9.2804090000 -42.4561570000 1.8127160000 - H -25.4945700000 -46.8556990000 51.5310890000 - H -25.2695620000 -46.0569210000 50.2649050000 - H -19.9331640000 -45.1956740000 57.6919320000 - H -19.5342740000 -44.0782080000 58.6321730000 - H -2.7006490000 -33.5401650000 53.1659390000 - H -3.0325250000 -32.7402780000 54.4076850000 - H -24.0815360000 -36.7596740000 52.7767950000 - H -23.1917970000 -37.7924570000 52.1182980000 - H -25.9965700000 -52.9462380000 54.4584120000 - H -24.4857230000 -53.0402550000 54.4783600000 - H -13.7528550000 -36.0512000000 61.2594470000 - H -13.1935410000 -36.5925430000 59.9609830000 - H -28.2925170000 -45.7496000000 61.5524280000 - H -29.7991430000 -45.7277370000 61.6990410000 - H -11.5321110000 -33.3102850000 33.8290710000 - H -11.7553360000 -34.7601080000 33.4547980000 - H -26.9838650000 -45.7170980000 54.9902050000 - H -28.4169320000 -46.1339970000 54.7364170000 - H -24.5517900000 -40.4507420000 58.7203290000 - H -24.8882990000 -40.3369360000 57.2486960000 - H -2.3978380000 -47.3787710000 52.6149620000 - H -1.7077170000 -47.0854750000 53.9301060000 - H -25.6034570000 -44.7556860000 56.2487120000 - H -25.5760700000 -46.0383120000 57.0524640000 - H -15.4502480000 -30.6777880000 42.0879610000 - H -16.2435720000 -29.5373940000 42.6896530000 - H -23.8246700000 -42.4887540000 55.9368570000 - H -22.6952270000 -42.0881930000 56.8619540000 - H -27.9904220000 -43.0194920000 53.4417930000 - H -27.3070430000 -44.3495880000 53.6778700000 - H -28.2475830000 -33.2249280000 61.0187160000 - H -27.7910450000 -34.6661110000 60.9383380000 - H -26.8526200000 -0.3485870000 55.2463010000 - H -25.6428240000 -0.9994010000 55.8824850000 - H -28.0962660000 -36.1676740000 54.6937530000 - H -27.3436380000 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32.3906700000 - H -13.7531160000 -5.4503650000 32.2067730000 - H -10.8886430000 -27.0696030000 1.9295150000 - H -9.3754290000 -27.0247810000 1.9378270000 - H -26.0605450000 -8.2297370000 4.7720440000 - H -24.8764140000 -8.8905050000 5.4451810000 - H -12.1911810000 -5.5268250000 4.7981480000 - H -12.1289110000 -6.2680230000 3.4795720000 - H -27.6566190000 -14.9957840000 59.4464090000 - H -27.2533380000 -15.4152510000 58.0488020000 - H -23.9542640000 -20.8006730000 1.9987390000 - H -23.0391260000 -21.9138270000 1.5347270000 - H -16.3936770000 -12.9294760000 15.3555490000 - H -16.5852350000 -11.6232420000 16.0964630000 - H -20.9190450000 -4.4049770000 24.5207810000 - H -20.8441620000 -5.1189400000 25.8536520000 - H -61.1534250000 -61.8289420000 9.7199950000 - H -60.7797270000 -62.3670430000 8.3551900000 - H -27.0643900000 -5.6087270000 4.4990590000 - H -25.7489830000 -4.8731570000 4.3557520000 - H -20.1789560000 -10.3723060000 13.6250350000 - H -20.5300290000 -8.9126800000 13.8203170000 - H -17.4780430000 -14.4245550000 25.2263020000 - H -16.1844420000 -14.6641060000 25.9753730000 - H -25.4177940000 -61.3285410000 3.3426770000 - H -25.2278050000 -61.4627050000 4.8386040000 - H -34.8506600000 -9.8777580000 21.3707100000 - H -33.6987640000 -10.8269480000 21.1175880000 - H -11.7644780000 -19.2797710000 12.5284700000 - H -12.0635770000 -19.5413420000 11.0676430000 - H -18.9020960000 -13.6970910000 8.8430400000 - H -18.2695720000 -14.9945720000 8.3865830000 - H -14.0079970000 -10.9954030000 13.5543580000 - H -14.9742450000 -11.9506810000 14.2219670000 - H -27.3356630000 -4.2263950000 33.4578620000 - H -28.6700710000 -3.5137020000 33.5154890000 - H -23.3848470000 -6.2749690000 14.4008360000 - H -22.6621150000 -6.8267260000 13.1904160000 - H -11.2675620000 -10.7972930000 5.3706420000 - H -12.0946260000 -11.8817870000 4.7135780000 - H -31.7703510000 -10.7505170000 10.4126530000 - H -32.6718110000 -10.8303510000 11.6262810000 - H -28.3520320000 -19.3278690000 12.7471970000 - H 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63.0210380000 - H -29.2786850000 -54.8512960000 4.8891000000 - H -29.0588210000 -55.1339300000 6.3600430000 - H -23.0524360000 -10.9466990000 12.3129910000 - H -22.4571470000 -9.6010710000 12.6691010000 - H -25.6424730000 -13.0889120000 4.8482440000 - H -26.7289750000 -13.3101670000 3.8174900000 - H -30.0828390000 -3.8464410000 6.9243350000 - H -30.9571570000 -4.8354810000 7.6654580000 - H -12.4119760000 -1.2283610000 9.9414350000 - H -13.7864940000 -0.6562300000 10.2157680000 - H -27.1135430000 -9.0645340000 0.9739430000 - H -28.0480230000 -8.1893780000 1.7818690000 - H -26.7530560000 -15.0777390000 16.0354710000 - H -27.6572310000 -13.9638000000 15.5522520000 - H -17.2178270000 -10.6713890000 17.7050110000 - H -18.1574230000 -9.4897380000 17.8179470000 - H -25.3929460000 -7.5905430000 9.8459470000 - H -24.3558640000 -6.4902000000 9.9207980000 - H -24.9851830000 -59.9785390000 0.2380140000 - H -23.6559080000 -59.9214730000 -0.4842510000 - H -19.5521050000 -7.7392410000 8.1561360000 - 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18.7470350000 - H -31.6583050000 -18.1418200000 19.9176720000 - H -26.1703670000 -11.7536570000 12.4261190000 - H -26.9083870000 -11.3125220000 11.1800770000 - H -23.0749710000 -7.2233640000 18.3961260000 - H -23.2216830000 -5.9309930000 19.1708170000 - H -18.0663260000 -7.8472640000 32.6103990000 - H -16.7386730000 -7.7166230000 33.3260570000 - H -20.3624420000 -9.0657770000 19.7638630000 - H -19.9158360000 -7.8047300000 19.0552030000 - H -8.0813050000 -3.3224060000 17.8448460000 - H -9.4391440000 -2.7857590000 17.4446230000 - H -28.3537560000 -15.7342200000 27.6110120000 - H -28.6383470000 -14.2600040000 27.8048970000 - H -8.8076250000 -1.6932670000 24.2437890000 - H -9.6201800000 -0.5860570000 24.8807620000 - H -12.1134840000 -7.0613670000 25.9331600000 - H -10.8809050000 -7.6713700000 25.3002760000 - H -22.7648590000 -2.9009150000 19.0307570000 - H -23.1532920000 -2.3065060000 20.3678040000 - H -26.0825150000 -18.5770330000 27.6608410000 - H -26.8196170000 -19.8797370000 27.8878590000 - H -25.0408940000 -19.1587040000 15.0152420000 - H -23.6669390000 -19.5718640000 15.4984000000 - H -13.1764270000 -10.3342960000 3.2511250000 - H -14.3658370000 -11.1985020000 3.6121610000 - H -4.7186280000 -1.3348230000 36.6276910000 - H -4.6305510000 0.1719250000 36.5100070000 - H -61.3852010000 -21.8424760000 10.6550270000 - H -62.8371900000 -21.4500500000 10.8271410000 - H -24.2034370000 -25.3230510000 14.4096820000 - H -23.3259450000 -25.6186430000 13.2119640000 - H -29.7326970000 -1.2962230000 7.5760140000 - H -29.0594880000 -2.4104520000 8.3487890000 - H -19.7397860000 -16.1768560000 26.7665330000 - H -20.6928470000 -16.6988910000 27.8205950000 - H -21.3465250000 -6.0999010000 11.2820730000 - H -22.5025420000 -5.2449970000 11.7560550000 - H -20.5971230000 -7.3525670000 25.7296630000 - H -21.7553960000 -7.1801820000 24.7701930000 - H -17.1291630000 -3.1316910000 19.1429030000 - H -17.7727570000 -4.4689680000 18.8439490000 - H -21.6535780000 -3.2044110000 26.4052300000 - H -22.7732510000 -3.5926400000 27.3473060000 - H -20.2327480000 -11.0437620000 15.9262820000 - H -18.8243760000 -10.5367470000 15.6997420000 - H -26.2196520000 -27.0924460000 19.1823330000 - H -26.9328830000 -28.4216820000 19.0545580000 - H -19.2443810000 -7.9724620000 28.9419410000 - H -17.9146070000 -8.5319310000 29.4008400000 - H -24.6151240000 -18.0220070000 9.7547560000 - H -25.8935320000 -17.4458470000 9.1841360000 - H -3.9449180000 -6.9164370000 23.4302770000 - H -5.1066760000 -6.8408070000 24.3980030000 - H -25.5570190000 -0.5617350000 1.8164280000 - H -26.9018900000 -0.2921880000 2.4571780000 - H -25.4804480000 -5.0552510000 20.3205390000 - H -24.0600410000 -4.5618720000 20.1447100000 - H -16.5830390000 -25.1506680000 17.9786150000 - H -17.2084750000 -26.5244340000 18.0947690000 - H -15.3640120000 -6.4122470000 28.4779650000 - H -15.3529230000 -7.8972170000 28.1836220000 - H -17.0783480000 -14.1541420000 12.4042790000 - H -18.2101580000 -13.6687700000 11.5237600000 - H -62.6479050000 -7.8480610000 -0.0585200000 - H -62.1009390000 -7.8933340000 1.3523930000 - H -21.2615110000 -3.5035430000 6.4112580000 - H -21.4003750000 -5.0079520000 6.5080300000 - H -23.8173040000 -17.1534320000 19.2021540000 - H -23.5048370000 -16.0695420000 20.2118280000 - H -17.3819700000 -4.7032440000 21.8706580000 - H -17.8559630000 -3.4953100000 21.0908370000 - H -32.7436560000 -6.5214410000 24.2669500000 - H -34.2333420000 -6.3211760000 24.4475750000 - H -30.8497110000 -28.2042590000 31.5050930000 - H -30.8179980000 -28.7949070000 32.8986590000 - H -26.5082340000 -9.4365560000 19.3392760000 - H -26.1243260000 -10.7006780000 18.6000140000 - H -0.7053560000 -8.2491630000 22.7172700000 - H -1.9573380000 -8.7087350000 23.4336710000 - H -23.3259360000 -13.7902730000 19.7746950000 - H -24.4331150000 -14.3228780000 18.8901720000 - H -26.4432360000 -18.5292780000 23.2043420000 - H -26.1682770000 -19.8621340000 23.8675050000 - H -0.9237940000 -3.7037010000 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2.8967500000 - H -12.5796180000 -28.9838330000 1.8604220000 - H -10.4006870000 -28.5424080000 8.6697360000 - H -10.9249990000 -29.6084740000 9.6080830000 - H -61.9005220000 -24.8966820000 19.3484530000 - H -62.3692090000 -24.1769770000 18.1017560000 - H -21.0076310000 -19.2780260000 9.9094350000 - H -20.0374930000 -20.0816620000 9.0698540000 - H -8.6832210000 -9.3865020000 61.0862780000 - H -7.3701870000 -9.3463420000 60.3338000000 - H -6.9437310000 -28.1282620000 9.2855390000 - H -5.4786060000 -28.3164470000 8.9540420000 - H -19.0421910000 -31.4825610000 31.1366840000 - H -18.7772200000 -30.5030120000 32.2601480000 - H -7.9027810000 -16.7651790000 23.7601190000 - H -8.1430850000 -17.9970450000 22.9135640000 - H -9.9241730000 -15.4573510000 19.8662180000 - H -10.6884560000 -15.2276300000 21.1526840000 - H -62.3009280000 -30.6029600000 8.1013810000 - H -61.0497610000 -31.1769460000 8.7314760000 - H -1.3982720000 -23.5088290000 23.1271080000 - H -0.9184700000 -24.8976600000 23.4915700000 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14.2240180000 - H -19.3217540000 -17.6834220000 20.0853110000 - H -18.1645770000 -16.7115840000 20.1767890000 - H -62.9992740000 -18.0908180000 60.7401220000 - H -62.1820300000 -19.0312980000 61.6000660000 - H -27.0865410000 -18.2863680000 19.7849060000 - H -27.3820400000 -19.1006090000 21.0265130000 - H -9.3992540000 -11.3862840000 29.7471020000 - H -10.7829460000 -12.0001770000 29.7264230000 - H -36.5654530000 -27.0934680000 2.3669970000 - H -35.9532660000 -28.4409550000 2.0485580000 - H -27.7597790000 -9.4065090000 22.7426890000 - H -26.5804630000 -8.5455610000 22.3428390000 - H -15.1028560000 -8.9662190000 8.0532500000 - H -14.6176530000 -8.1017640000 9.1974490000 - H -61.1715350000 -60.8949560000 14.3178760000 - H -61.4065850000 -60.4919340000 15.7580910000 - H -61.4528160000 -13.8400470000 32.2795880000 - H -62.4569370000 -14.1533020000 31.1907770000 - H -62.1154310000 -12.3869090000 4.0910810000 - H -62.8178690000 -13.6551680000 4.5269660000 - H -10.7821990000 -13.8699060000 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33.0060130000 - H -32.0589270000 -7.6595260000 54.3351140000 - H -32.0248400000 -7.8838580000 55.8319130000 - H -3.2237750000 -5.4254090000 33.3684250000 - H -3.5247270000 -3.9436050000 33.4431260000 - H -56.9687160000 -61.3928610000 46.2347010000 - H -56.4828890000 -61.1080650000 44.8294400000 - H -1.1726140000 -15.1681490000 5.3645590000 - H -2.2318650000 -14.2406570000 4.8081070000 - H -2.2846610000 -6.6536640000 29.4351580000 - H -1.1497360000 -7.6264720000 29.1953970000 - H -9.8808970000 -5.1643870000 34.7586910000 - H -10.0016300000 -5.4633230000 36.2378650000 - H -6.4338000000 -3.1988860000 33.5213070000 - H -7.3669020000 -2.2206050000 34.2026160000 - H -15.2346710000 -2.0573290000 35.6463210000 - H -14.2843170000 -1.5255610000 34.5946810000 - H -9.3602740000 -2.3371710000 31.5397740000 - H -8.2701410000 -2.7601290000 32.5013430000 - H -33.9288280000 -18.5466450000 46.4847920000 - H -35.2602870000 -19.1889420000 46.8112400000 - H -4.4276460000 -3.8767790000 25.9949460000 - H 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48.2730260000 - H -4.7455460000 -29.4551630000 55.9258150000 - H -3.3513480000 -30.0384300000 56.0147320000 - H -0.4338130000 -5.8181290000 58.6169330000 - H -1.0598270000 -7.1222420000 59.0633510000 - H -18.1316390000 -12.8451680000 52.4120940000 - H -18.3669650000 -11.9448230000 53.6062030000 - H -3.2485180000 -9.9538700000 58.9448890000 - H -4.5647690000 -10.7003430000 58.8984550000 - H -5.0678950000 -10.4638490000 44.7847770000 - H -4.2934810000 -9.1804600000 44.5724260000 - H -8.4423560000 -10.3258570000 45.1998480000 - H -8.4059690000 -9.4750610000 43.9481630000 - H -2.4700340000 -14.1360260000 30.4176230000 - H -3.5398800000 -13.6364800000 31.3651350000 - H -7.8481510000 -60.7183100000 40.7340950000 - H -8.5898050000 -59.5108110000 41.2668150000 - H -17.1064080000 -7.0117120000 50.6579340000 - H -15.6128480000 -6.9191550000 50.4285740000 - H -8.2054710000 -2.7004670000 51.4964240000 - H -7.3134710000 -2.7065450000 50.2732330000 - H -6.6292790000 -16.1073590000 57.4604370000 - H 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17.9143290000 -61.9023770000 - H -34.1556870000 27.0082980000 0.1906380000 - H -34.3407350000 26.6803750000 -1.2756900000 - H -50.1740000000 18.1522880000 -60.6514410000 - H -49.4353720000 18.6876980000 -61.8596060000 - H -57.0637880000 29.0481870000 -49.1738860000 - H -56.4892400000 28.0644470000 -50.1709040000 - H -56.7400600000 24.9536040000 -40.8618210000 - H -55.6644600000 24.0163380000 -41.3682920000 - H -2.1709850000 19.3127970000 -61.4022980000 - H -1.0481110000 20.1332490000 -60.8040420000 - H -3.4481420000 25.6033280000 -51.2059360000 - H -3.2076710000 24.6155690000 -50.0841510000 - H -53.2453750000 34.4291120000 -50.1458520000 - H -51.8145230000 34.6694350000 -49.7136480000 - H -58.6612290000 25.6461710000 -58.0732850000 - H -58.5913720000 24.9719210000 -56.7196220000 - H -61.1016930000 21.5268830000 -47.4421700000 - H -60.0249570000 21.3302720000 -46.3962840000 - H -51.7902870000 32.5414880000 -43.8531580000 - H -52.7991070000 32.3108810000 -44.9581460000 - H -60.2409230000 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15.5061580000 -56.5236160000 - H -45.9357850000 17.3239660000 -51.5626770000 - H -46.9957410000 18.1410920000 -52.2702740000 - H -39.4132880000 3.8056130000 -47.9266580000 - H -39.6531170000 5.2874490000 -48.1229720000 - H -40.7839810000 12.7839550000 -54.4866900000 - H -41.2159170000 12.7740880000 -55.9376300000 - H -44.1898810000 6.4487950000 -55.7371310000 - H -43.8701040000 6.0901950000 -57.1727650000 - H -39.1872860000 17.3552390000 -52.7563630000 - H -38.9904100000 18.8498140000 -52.6171560000 - H -56.0776650000 4.4037940000 -55.9713890000 - H -57.4082390000 4.8332210000 -55.3908210000 - H -44.0562600000 2.3113830000 -54.1435260000 - H -45.2016770000 2.9183320000 -53.3615230000 - H -26.8827360000 14.9042910000 -55.5653090000 - H -25.3765330000 14.9500610000 -55.4198680000 - H -39.4684710000 14.4265050000 -50.1989470000 - H -39.3091540000 15.3482800000 -51.3892590000 - H -40.1334170000 22.3128380000 -57.1164520000 - H -40.0523560000 21.5408850000 -58.4162270000 - H -37.3089040000 4.7826760000 -53.3503840000 - H -36.0139370000 4.0260290000 -53.5563990000 - H -38.7857230000 6.9559480000 -47.2935320000 - H -40.0440130000 7.4957830000 -47.9394250000 - H -45.6479440000 14.0326460000 -50.3662960000 - H -45.5988670000 12.9693920000 -51.4428550000 - H -38.9299640000 6.5938450000 -51.3784020000 - H -38.9915900000 6.5186340000 -49.8676270000 - H -30.7797410000 10.8978570000 -38.3054810000 - H -30.7010800000 11.1592450000 -36.8163930000 - H -38.2928140000 36.0582950000 -47.0166090000 - H -37.7888190000 37.3756780000 -47.5665070000 - H -38.6760460000 57.5253740000 -52.6439220000 - H -40.1390630000 57.8276600000 -52.8890700000 - H -41.9081020000 37.9985070000 -30.5651770000 - H -40.4994770000 37.5276570000 -30.2719680000 - H -36.9579120000 9.4358160000 -51.9364670000 - H -37.1920090000 10.0640840000 -50.5791260000 - H -40.3713840000 5.8785180000 -59.4838210000 - H -40.2863580000 4.6675160000 -58.5793110000 - H -30.1150830000 21.4607850000 -59.1502120000 - H -28.6569490000 21.8088410000 -58.9390250000 - H -58.1171650000 1.3308550000 -46.5827610000 - H -56.9383390000 2.0074810000 -45.9160960000 - H -37.8072810000 9.9464000000 -28.1866710000 - H -38.6074230000 8.7578840000 -28.6756470000 - H -39.7500160000 4.8308000000 -52.2268970000 - H -39.7078090000 5.3220960000 -53.6582400000 - H -33.4888610000 20.9340880000 -58.3955820000 - H -32.0239400000 21.1614530000 -58.7025130000 - H -36.8883930000 8.9133150000 -54.0571850000 - H -37.8978350000 7.8846670000 -53.5937170000 - H -32.0060020000 3.2516760000 -51.5524400000 - H -32.6238450000 2.1554260000 -50.7107730000 - H -34.9486130000 2.4896970000 -56.4231000000 - H -35.5639120000 3.6395960000 -57.1918880000 - H -48.5600100000 12.3931610000 -55.5940650000 - H -48.2706120000 10.9145030000 -55.4467070000 - H -47.2910170000 2.4594490000 -52.0707390000 - H -47.3706770000 3.3727540000 -53.2754890000 - H -47.5723750000 5.6926190000 -60.7093610000 - H -48.7803780000 6.1087730000 -59.8973020000 - H -36.5298260000 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8.3555860000 -57.2047210000 - H -33.5578770000 6.2381570000 -32.6643400000 - H -34.0101980000 5.0755970000 -31.8065770000 - H -43.4191120000 1.4790870000 -56.4445720000 - H -43.8148830000 0.0196720000 -56.3713000000 - H -35.9572050000 4.8815300000 -43.1056390000 - H -35.3761590000 4.7138040000 -44.4934970000 - H -37.6593570000 17.3422720000 -50.6374020000 - H -36.1491990000 17.2395520000 -50.6097500000 - H -53.7040350000 10.1326220000 -50.0655640000 - H -54.4595600000 11.3135670000 -49.4942110000 - H -45.5276790000 8.7806820000 -32.9311670000 - H -45.4378100000 7.9384930000 -31.6763620000 - H -39.1477170000 26.9753610000 -51.5934340000 - H -39.0533100000 25.8000850000 -52.5430180000 - H -41.1654110000 14.1226970000 -52.2860380000 - H -42.4049150000 14.5578070000 -53.0385030000 - H -44.0625430000 19.4908980000 -27.6595680000 - H -45.2422130000 19.5951300000 -28.6026530000 - H -44.7337490000 30.4581910000 -57.9123550000 - H -44.4412980000 31.3663190000 -56.7369090000 - H -36.3581580000 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4.5330740000 -52.8832230000 - H -50.7234220000 53.7390010000 -28.8220880000 - H -50.7253830000 53.8948610000 -30.3279430000 - H -46.8084270000 61.7769550000 -43.4103030000 - H -46.2959340000 62.1065320000 -44.7961700000 - H -59.9246530000 3.5982840000 -33.2618150000 - H -58.6688590000 4.1856500000 -32.6536410000 - H -44.0864450000 54.2389880000 -41.1994110000 - H -43.0324610000 53.9812210000 -42.2551430000 - H -52.8559930000 38.5377790000 -37.8047470000 - H -51.3529510000 38.7064840000 -37.7391810000 - H -49.4591320000 49.3796820000 -35.4330780000 - H -49.2015270000 49.8625400000 -34.0215600000 - H -57.6975110000 55.4790040000 -49.9872010000 - H -58.9592550000 55.2241900000 -50.7840490000 - H -30.1913290000 55.9290910000 -30.4999250000 - H -30.0476380000 56.5290110000 -31.8824390000 - H -61.9381910000 2.0002250000 -0.7881110000 - H -61.9724420000 1.1806790000 0.4843140000 - H -59.1299020000 1.8540630000 -44.3954880000 - H -58.8957320000 3.1064030000 -43.5777450000 - H -58.5310510000 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54.8057680000 -34.1177770000 - H -47.0284560000 56.1130630000 -44.1574730000 - H -45.9136000000 56.6586740000 -45.0242500000 - H -53.2025390000 50.9596780000 -39.8617980000 - H -54.0720770000 51.9092970000 -40.6580520000 - H -34.3587380000 57.5170370000 -43.3980170000 - H -34.6055840000 57.5433670000 -44.8914250000 - H -49.0357780000 61.6077330000 -44.6582070000 - H -48.5538460000 62.6113680000 -45.6840490000 - H -52.9787480000 41.6949220000 -41.4679350000 - H -53.4496930000 40.3523370000 -40.9506630000 - H -48.8113600000 50.3536960000 -32.0290810000 - H -48.5198050000 50.5332040000 -30.5544060000 - H -51.9570340000 54.6378560000 -32.5381150000 - H -50.4490640000 54.5074560000 -32.5078520000 - H -49.4862090000 56.6347040000 -47.7924260000 - H -48.6692620000 55.6042460000 -48.5425250000 - H -55.0966810000 51.5078370000 -38.6910030000 - H -54.9729810000 51.4554260000 -37.1830750000 - H -49.4007710000 61.8180740000 -34.4528060000 - H -50.6984540000 61.7352340000 -35.2280820000 - H 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33.4563190000 -45.1669660000 - H -44.8590780000 37.8096370000 -38.4077870000 - H -43.9358100000 37.0291970000 -39.3190420000 - H -44.5225620000 34.4647750000 -41.7522180000 - H -43.1921580000 33.9252880000 -41.2717260000 - H -33.1411050000 47.7835490000 -46.7053760000 - H -32.3603860000 48.5162230000 -45.6350680000 - H -36.4144850000 35.5100730000 -36.2724070000 - H -37.7244880000 34.8294130000 -35.9370160000 - H -49.7620980000 47.4759190000 -44.3915430000 - H -48.4506350000 48.2276180000 -44.3084110000 - H -40.1789910000 54.0822570000 -38.9835080000 - H -39.3143150000 53.7480820000 -37.7866130000 - H -38.5601950000 44.1856180000 -36.5169830000 - H -37.3932280000 44.1500860000 -37.4807360000 - H -44.5094620000 34.7880020000 -38.7681140000 - H -44.1898460000 34.5245940000 -37.3119700000 - H -39.9927470000 27.2230940000 -37.2419730000 - H -39.1164820000 28.1140330000 -38.0965380000 - H -36.7511020000 37.5966520000 -2.6036650000 - H -35.2459690000 37.6168900000 -2.4422390000 - H 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54.5087900000 -24.9088550000 - H -32.1432890000 54.6309150000 -24.8383830000 - H 0.1124130000 42.9597820000 -31.9857250000 - H -1.0771630000 43.6651330000 -31.3698650000 - H -55.3836350000 33.8392500000 -21.4454560000 - H -54.4303560000 33.5293160000 -22.5799580000 - H -56.2050310000 41.4354230000 -20.7692660000 - H -55.4168200000 41.5288050000 -22.0584120000 - H -55.2321380000 34.5646760000 -9.0327360000 - H -56.1242180000 34.5268450000 -10.2552970000 - H -55.8861800000 41.8907190000 -32.2256990000 - H -56.6950550000 40.7605510000 -31.6254190000 - H -60.1752140000 34.7204900000 -6.8547500000 - H -60.8195040000 34.2574080000 -8.1440680000 - H -45.9792830000 46.7494100000 -23.6800520000 - H -45.1624490000 46.3496810000 -24.8903800000 - H -61.2220470000 37.6558680000 -26.4450740000 - H -60.2981820000 36.7226590000 -25.6917540000 - H -41.9047970000 35.8911550000 -16.6265060000 - H -42.0609960000 36.1335570000 -18.1126890000 - H -56.1460200000 47.9048010000 -26.7795440000 - H 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51.7809690000 -26.4550670000 - H -42.3568780000 60.5889040000 -22.4461210000 - H -42.3946690000 59.3241640000 -23.2773240000 - H -34.3718500000 48.5117880000 -25.4809160000 - H -33.2901230000 48.6842320000 -26.5259170000 - H -45.5274690000 32.6514760000 -20.6162880000 - H -45.3507540000 31.5351410000 -19.6090820000 - H -44.8746720000 54.7820500000 -20.0799160000 - H -44.7443230000 53.8126520000 -18.9244200000 - H -29.1174570000 51.2120110000 -19.4277270000 - H -30.4789940000 51.3617170000 -20.0724760000 - H -53.7180140000 47.8128660000 -23.5552120000 - H -53.3067220000 48.5084730000 -22.2750300000 - H -57.1649740000 53.9987520000 -22.2014100000 - H -55.8679120000 54.7363100000 -21.9454110000 - H -51.7967160000 50.2351250000 -28.0010810000 - H -51.8072090000 49.8014280000 -29.4514920000 - H -49.3446220000 61.3668810000 -29.3425210000 - H -48.1512180000 61.8464630000 -28.5439710000 - H -43.6018440000 51.6935070000 -17.3158840000 - H -45.0665800000 51.4487520000 -17.6100600000 - H 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51.9596620000 -7.0314560000 - H -60.6514060000 50.5209890000 -6.6973460000 - H -49.8367680000 56.1509580000 -9.3756750000 - H -49.6024570000 55.1064500000 -8.3051620000 - H -46.7481360000 49.6006750000 -11.7708170000 - H -45.9152460000 50.7649680000 -11.2782630000 - H -59.6766200000 45.3859280000 -11.8510760000 - H -58.4688940000 45.3324510000 -10.9397950000 - H -54.5214010000 51.6882890000 -13.6336190000 - H -53.9185750000 52.3869950000 -12.4334910000 - H -45.0168190000 50.9455670000 -5.4250890000 - H -44.6955200000 51.7401160000 -4.1771500000 - H -50.3297060000 58.6183280000 -61.6220550000 - H -50.6164120000 59.5681810000 -62.7655040000 - H -60.1409810000 47.0478190000 -7.5062460000 - H -59.7840500000 46.4497610000 -8.8504280000 - H -57.6916040000 38.7053310000 -11.5742760000 - H -57.6910480000 39.6747450000 -10.4114650000 - H -46.6692280000 48.5201820000 -22.0358640000 - H -46.7265140000 47.1788860000 -21.3361940000 - H -30.9663490000 57.5756140000 -60.4450800000 - H -32.1308900000 56.7843060000 -61.0014710000 - H -35.7061330000 42.9718710000 -20.0677730000 - H -34.3771120000 42.4924580000 -19.5239340000 - H -55.0325620000 32.0484410000 -14.4545960000 - H -55.6734500000 32.8154960000 -15.5916030000 - H -55.7219580000 63.1909970000 -20.2411680000 - H -55.9308210000 61.7140760000 -20.4999630000 - H -57.2084840000 48.6966910000 -1.8879600000 - H -56.9893360000 48.1178880000 -3.2695740000 - H -46.8881400000 4.9217760000 -18.9407440000 - H -48.2521650000 5.5754040000 -19.0047680000 - H -57.9092090000 57.2573720000 -5.4275990000 - H -57.4862020000 56.1703660000 -6.3926790000 - H -44.1059540000 55.6725050000 -9.3943720000 - H -44.8755590000 55.5991100000 -8.0927500000 - H -51.2264900000 59.0251350000 -2.9037320000 - H -52.6830470000 59.0819120000 -3.3125280000 - H -45.1704500000 52.3204300000 -14.7469800000 - H -44.2165600000 53.4543850000 -14.4369220000 - H -53.3453450000 29.3605470000 -12.0522180000 - H -53.4880450000 30.7199500000 -12.7030290000 - H -49.8633310000 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58.5205310000 -8.2409670000 - H -42.4441560000 52.7310030000 -19.0800260000 - H -41.3150130000 52.2062080000 -18.2189100000 - H -59.3130960000 57.4199530000 -3.3525940000 - H -59.9474010000 56.5776680000 -4.4389220000 - H -60.1761620000 37.7535160000 -5.1489670000 - H -59.6578660000 37.5735320000 -6.5599490000 - H -58.3406510000 56.2808450000 -10.0613010000 - H -57.6378660000 54.9588520000 -10.2856290000 - H -35.5816690000 51.7305230000 -1.2002090000 - H -34.9376420000 51.4796630000 0.1467110000 - H -60.3656480000 51.4664710000 -16.1155170000 - H -59.6319330000 50.6913560000 -17.1891810000 - H -52.0206660000 53.7882420000 -11.4168000000 - H -53.0065660000 54.9064310000 -11.6805250000 - H -33.5548200000 50.5284870000 -7.0061130000 - H -34.7044420000 49.9763450000 -7.8218360000 - H -61.8169950000 1.5342040000 -10.9316970000 - H -62.0351060000 0.1001210000 -11.3649730000 - H -57.6536100000 43.2420540000 -5.5940090000 - H -56.6686880000 43.1723160000 -4.4464210000 - H -53.8936000000 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6.9792150000 -49.9018930000 - H -13.1208360000 9.6768720000 -58.7279250000 - H -11.6586360000 9.4272690000 -58.4253290000 - H -14.6607330000 1.1045630000 -50.6344180000 - H -15.7107340000 0.3387750000 -51.4109250000 - H -11.6458270000 7.9833310000 -3.3542560000 - H -12.6026770000 6.9133320000 -3.8353350000 - H -10.7971910000 11.5071930000 -51.8671130000 - H -10.8320880000 10.0686840000 -52.3376140000 - H -33.0126690000 5.5801550000 -51.7203730000 - H -31.6603100000 5.5691500000 -52.4007400000 - H -7.9427690000 9.2795740000 -58.6963680000 - H -7.3270670000 10.6524700000 -58.8635910000 - H -18.0463080000 12.4259910000 -37.1627380000 - H -19.2826130000 13.0524670000 -36.5536630000 - H -1.4932040000 30.5330490000 -51.1941850000 - H -0.1792660000 30.4495970000 -51.9415110000 - H -10.1684880000 7.8777240000 -52.5329180000 - H -8.8208160000 7.2464560000 -52.2551150000 - H -4.7568820000 1.9262630000 -2.3730080000 - H -6.0324320000 2.0024880000 -1.5611840000 - H -4.9028530000 12.2574630000 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9.5911190000 - H -56.6006680000 11.9767960000 8.9342090000 - H -48.8067300000 3.3315690000 7.6527640000 - H -48.4307040000 4.7264820000 8.1052200000 - H -48.3572860000 5.6069630000 5.4962680000 - H -47.7542920000 4.4170840000 4.7803900000 - H -52.4842550000 14.2377720000 10.1260690000 - H -53.0512200000 15.6176610000 10.3836600000 - H -57.6025460000 35.5150960000 20.3390910000 - H -58.0731810000 34.6313710000 19.2035600000 - H -51.3493060000 8.8686730000 15.1771970000 - H -51.4212440000 10.1548310000 15.9725070000 - H -61.4009760000 12.8680030000 8.1619560000 - H -62.0782480000 13.3996710000 9.4071580000 - H -60.6068650000 7.1262190000 10.9424230000 - H -61.8986950000 6.6307600000 10.3279390000 - H -57.9503550000 8.1493100000 27.5995850000 - H -56.6904720000 8.9881850000 27.5699660000 - H -53.8447450000 12.1376120000 16.3881680000 - H -52.9818000000 11.6927580000 15.2265630000 - H -52.5492930000 3.8585800000 18.2187750000 - H -53.7015790000 2.8777110000 18.2638120000 - H -31.1519830000 9.9835500000 2.1742090000 - H -31.7774320000 10.0389560000 3.5517570000 - H -61.5397570000 5.4348600000 3.5791710000 - H -62.6930470000 4.5748090000 3.1078660000 - H -50.1215440000 12.4001210000 12.5167230000 - H -51.5942560000 12.0772960000 12.3796190000 - H -59.1889620000 12.5187960000 13.3548020000 - H -60.5136750000 12.6662220000 14.0726430000 - H -46.9159400000 59.9116410000 2.2276540000 - H -46.4969000000 59.4573870000 3.6096650000 - H -46.2610020000 7.2732440000 5.2085640000 - H -47.2968660000 8.0309380000 6.0115460000 - H -60.2675540000 33.8840740000 8.9575450000 - H -60.7938250000 35.2501950000 8.5719940000 - H -46.2713080000 19.6392630000 8.7154220000 - H -46.1692540000 18.2657940000 8.0868800000 - H -50.2078830000 22.2779110000 7.3808950000 - H -49.5048340000 22.7920780000 8.6191400000 - H -58.9122360000 12.0960440000 15.9130630000 - H -58.6444100000 12.5091360000 17.3446770000 - H -32.5321050000 2.9907700000 4.5266370000 - H -33.9740280000 3.2199670000 4.1263590000 - H 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8.3850170000 1.9786110000 - H -54.8498110000 20.9866590000 18.2410070000 - H -54.1959500000 21.0074180000 19.6062650000 - H -47.7809840000 14.2445520000 8.0873170000 - H -49.2652480000 14.0725990000 8.3308110000 - H -45.4529960000 15.2041030000 8.8609170000 - H -45.5296600000 14.7363060000 7.4231470000 - H -57.7642560000 21.0045300000 19.1998060000 - H -58.2490370000 22.0544750000 20.1767900000 - H -63.1240960000 19.0166020000 15.2150030000 - H -62.6981050000 18.0661270000 14.1163570000 - H -52.9798960000 16.9507140000 17.4328780000 - H -54.2850790000 16.3537500000 16.9511890000 - H -53.2765440000 1.2596650000 8.0317740000 - H -54.1819240000 0.6865890000 6.9623040000 - H -55.7611730000 18.7609220000 12.3699160000 - H -56.5529510000 19.8920500000 12.9908290000 - H -44.3718840000 2.2288580000 18.4417090000 - H -44.2517720000 3.4985820000 17.6260690000 - H -31.6559460000 16.1087350000 5.9203850000 - H -32.7788540000 17.0244360000 5.4816770000 - H -61.9716870000 15.9708740000 4.5477360000 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10.0872520000 - H -56.1329410000 4.9499670000 9.8849080000 - H -56.0124690000 20.2448430000 9.2095160000 - H -56.7914850000 19.9381030000 10.4708400000 - H -59.2289920000 23.0915280000 12.9757260000 - H -58.5228070000 23.5804400000 14.2223870000 - H -55.4900660000 14.1975400000 19.6018840000 - H -55.5334020000 15.7092570000 19.6706540000 - H -35.8512650000 10.8711970000 27.0453330000 - H -35.9507540000 11.3130290000 25.6007630000 - H -54.2784750000 1.4156980000 24.3344270000 - H -52.7996790000 1.6356180000 24.5725290000 - H -58.3381110000 15.2342210000 61.5409580000 - H -59.5896910000 16.0302970000 61.8437840000 - H -52.1334430000 13.0143140000 20.9696590000 - H -53.0754550000 11.8811060000 21.3165710000 - H -50.0686830000 5.3813300000 15.2812970000 - H -49.2073190000 6.4609710000 14.6613590000 - H -61.6315700000 1.1514500000 20.7840270000 - H -62.6224000000 0.3606380000 21.6115340000 - H -60.8363350000 7.6354410000 31.8184660000 - H -60.1303430000 8.4609900000 32.8729510000 - H 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27.8220320000 32.0057580000 - H -54.5725950000 5.6048310000 27.7703190000 - H -54.5391060000 4.0916090000 27.8008720000 - H -53.0004170000 9.4497940000 25.9473460000 - H -53.2087780000 8.1196620000 26.6396100000 - H -52.1838750000 8.4548230000 21.4130690000 - H -51.6266720000 8.3330250000 22.8154180000 - H -60.9196880000 11.3769230000 32.4103010000 - H -59.6366060000 10.6398780000 32.7302380000 - H -50.8193440000 3.6367330000 13.0854380000 - H -49.5760580000 4.3589270000 12.6115510000 - H -34.3045450000 3.8027350000 23.2920950000 - H -35.0719040000 4.8042830000 24.1287290000 - H -52.3508850000 5.1203560000 28.6464200000 - H -51.1011510000 5.7761880000 28.0987480000 - H -9.9256920000 31.9424220000 28.4227800000 - H -9.4321730000 32.6058890000 29.6909060000 - H -50.2462010000 9.0908580000 4.9889960000 - H -50.2646720000 10.2897210000 5.9132690000 - H -50.9101950000 3.6492550000 2.2286190000 - H -51.6111560000 2.3436850000 1.9187240000 - H -57.2729810000 4.8766380000 19.8003880000 - H 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15.1379090000 - H -43.6459310000 8.5138440000 0.1122640000 - H -42.1527390000 8.3316130000 0.2827420000 - H -25.8870080000 7.6328210000 4.2527020000 - H -26.4763010000 8.3555860000 5.4452790000 - H -33.5578770000 6.2381570000 29.9856600000 - H -34.0101980000 5.0755970000 30.8434230000 - H -43.4191120000 1.4790870000 6.2054280000 - H -43.8148830000 0.0196720000 6.2787000000 - H -35.9572050000 4.8815300000 19.5443610000 - H -35.3761590000 4.7138040000 18.1565030000 - H -37.6593570000 17.3422720000 12.0125980000 - H -36.1491990000 17.2395520000 12.0402500000 - H -53.7040350000 10.1326220000 12.5844360000 - H -54.4595600000 11.3135670000 13.1557890000 - H -45.5276790000 8.7806820000 29.7188330000 - H -45.4378100000 7.9384930000 30.9736380000 - H -39.1477170000 26.9753610000 11.0565660000 - H -39.0533100000 25.8000850000 10.1069820000 - H -41.1654110000 14.1226970000 10.3639620000 - H -42.4049150000 14.5578070000 9.6114970000 - H -44.0625430000 19.4908980000 34.9904320000 - H -45.2422130000 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14.0618780000 - H -32.8975840000 37.5559880000 15.5431250000 - H -47.1620650000 25.7443180000 16.7182590000 - H -48.0422520000 26.3997730000 15.6754050000 - H -30.3020350000 17.0195660000 30.4464150000 - H -28.9375750000 17.4268200000 29.9323250000 - H -44.7401010000 24.6256100000 20.5243470000 - H -44.7423880000 23.1454670000 20.2064380000 - H -48.0383040000 15.1829840000 19.7261700000 - H -48.0641310000 13.8658520000 20.4720880000 - H -39.2546220000 18.9210320000 19.4498240000 - H -40.5492600000 18.5021910000 20.1134370000 - H -34.6223980000 16.2030580000 28.3168570000 - H -34.4182870000 14.7246380000 28.0628710000 - H -35.6482300000 24.3222790000 21.0527280000 - H -35.1954510000 24.5265390000 22.4828210000 - H -34.4406360000 23.2730610000 25.2867260000 - H -35.9222670000 23.1050850000 25.5483520000 - H -37.0990250000 25.8622860000 19.5002020000 - H -36.2015930000 26.7897070000 18.7087470000 - H -28.3704430000 61.8156780000 17.0227840000 - H -29.6010560000 61.1858460000 16.4056950000 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55.6697720000 - H -48.4660780000 62.2013160000 54.3860530000 - H -47.4822410000 62.8878040000 55.3094680000 - H -60.5214010000 22.7668170000 36.9852520000 - H -60.0080980000 24.1511640000 36.6505910000 - H -54.7317350000 7.3813040000 58.0938350000 - H -55.8538530000 8.0603300000 58.8499230000 - H -50.2998910000 10.3841270000 45.6558440000 - H -50.6334910000 10.4755500000 47.1296990000 - H -51.7466160000 3.8588260000 53.8826950000 - H -51.2421880000 4.0907390000 55.2911210000 - H -53.4612640000 1.0192130000 46.6350590000 - H -54.8943180000 0.5852360000 46.8584770000 - H -41.3082390000 20.7475430000 48.8228870000 - H -41.7639230000 19.9605070000 47.6125880000 - H -50.1786110000 7.4042790000 60.4572630000 - H -51.4905460000 6.8417930000 60.9615770000 - H -58.3466010000 7.8037920000 49.9701030000 - H -57.5605270000 8.7818240000 49.1230860000 - H -49.7348340000 5.3027600000 54.1412790000 - H -48.5772550000 5.0694890000 53.1939190000 - H -49.1531920000 28.8667220000 40.9380000000 - H 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16.9346740000 62.2637140000 - H -1.0637100000 16.9930390000 60.7662840000 - H -53.0879450000 26.1226300000 1.3084390000 - H -54.4838580000 26.6771790000 1.1192300000 - H -56.9141400000 13.8758450000 46.5372100000 - H -58.2160300000 13.8605150000 47.3097010000 - H -47.9220360000 6.7213510000 61.5799340000 - H -48.1116440000 7.8461010000 62.5753650000 - H -55.0489540000 7.0940590000 32.2596440000 - H -55.3395110000 5.9264990000 33.1784880000 - H -28.7036570000 0.7535790000 56.5742420000 - H -27.8432590000 1.9654830000 56.8621600000 - H -59.3125760000 12.8804390000 50.6559760000 - H -60.5223020000 11.9718560000 50.6018160000 - H -61.3812190000 7.6045050000 49.9816630000 - H -62.4360100000 8.4292060000 49.2751370000 - H -2.1799000000 59.1675390000 51.7792900000 - H -2.3404600000 58.5318380000 50.4147390000 - H -53.8322880000 3.9057900000 49.9549560000 - H -53.5591710000 5.3120590000 50.4445590000 - H -47.1096050000 12.4984500000 57.4332220000 - H -47.8457650000 13.6528960000 56.7872960000 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42.4666970000 - H -50.1214890000 11.4319120000 60.4347460000 - H -50.3004980000 9.9297330000 60.4922730000 - H -59.9235160000 7.6412600000 60.3457580000 - H -61.3357960000 7.0961570000 60.3308420000 - H -49.7091970000 62.3867210000 57.1366820000 - H -51.1021720000 61.8052730000 57.0207710000 - H -60.6864300000 14.4526530000 48.0119910000 - H -59.6928650000 14.9866720000 49.0217170000 - H -59.4752800000 11.2360980000 1.5039860000 - H -59.9418490000 12.6338520000 1.8511060000 - H -55.7409440000 29.8502010000 38.4158440000 - H -55.5120040000 30.3515710000 37.0058400000 - H -61.0672380000 27.3557030000 39.2846020000 - H -60.7936700000 26.4826910000 38.0784070000 - H -2.5176880000 12.2066210000 51.0661840000 - H -3.8155130000 11.5001190000 50.7369420000 - H -57.5553800000 1.8786840000 32.7601250000 - H -57.3262640000 2.7460760000 31.5406860000 - H -63.0438260000 28.1853490000 40.3563230000 - H -62.6615680000 26.7695780000 40.7323100000 - H -43.9956360000 19.8150990000 43.2292170000 - H 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22.2627670000 35.3546780000 - H -53.9082170000 22.6699530000 36.4841620000 - H -51.8537880000 26.4137540000 43.2589560000 - H -53.2796580000 26.7202150000 43.6650000000 - H -32.1415140000 27.7767310000 40.6183430000 - H -31.3228130000 26.5474420000 40.9507180000 - H -49.3537120000 9.5359440000 35.7711750000 - H -48.8583350000 10.7905100000 35.0837450000 - H -52.2392460000 24.3586420000 35.9655600000 - H -51.4932130000 25.5209020000 35.3454960000 - H -41.5868500000 11.5870270000 42.7107970000 - H -41.6189600000 10.3554670000 43.5906410000 - H -49.0180940000 23.5255940000 43.3510300000 - H -47.6149510000 23.5976960000 42.7872180000 - H -59.8370930000 23.4755220000 34.6689300000 - H -60.8254970000 24.3901170000 33.9772180000 - H -50.4325620000 0.8377640000 43.8147450000 - H -49.1320100000 1.2130710000 44.4926860000 - H -44.8525240000 4.0618590000 43.7941290000 - H -44.9559790000 5.3448980000 44.5909990000 - H -42.2485180000 8.6959870000 32.3308130000 - H -41.2596950000 7.5506080000 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26.5951730000 - H -58.5887900000 33.5414620000 27.5571320000 - H -53.4930580000 47.4994710000 23.4298130000 - H -52.9725130000 46.2820530000 24.1638590000 - H -56.7688350000 41.9781090000 28.0326310000 - H -55.6351250000 41.5701810000 27.1160120000 - H -56.8664350000 43.2946970000 33.5560300000 - H -56.1820920000 42.2663520000 32.6807720000 - H -53.3888530000 0.6155950000 31.7217750000 - H -53.2303280000 1.1789330000 30.3255610000 - H -51.0450690000 28.3677240000 25.8022310000 - H -50.5874830000 27.0261260000 25.2706060000 - H -47.4627460000 55.2676310000 27.3727810000 - H -48.3678210000 56.2199920000 26.6206220000 - H -62.3109870000 37.1490080000 28.3703790000 - H -61.8448150000 38.3177770000 27.5286210000 - H -53.7029290000 56.2985870000 21.1843360000 - H -53.8356660000 56.8572250000 19.7835510000 - H -53.9565050000 46.5298780000 18.5843770000 - H -54.9284670000 45.7746660000 19.4657620000 - H -32.0763860000 44.9755320000 15.6723230000 - H -32.2143270000 43.8486090000 16.6737770000 - 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49.2145610000 17.5726340000 - H -59.4872000000 39.1432720000 9.8536840000 - H -58.6924100000 38.2718290000 8.9045830000 - H -56.2344950000 57.8161940000 1.1422930000 - H -55.5262940000 58.3771190000 -0.0724950000 - H -47.9287680000 52.5494160000 3.4513640000 - H -48.6490560000 52.1679810000 2.1755940000 - H -54.1403570000 59.3765390000 11.1295400000 - H -53.7265920000 59.9783320000 12.4556390000 - H -54.8490090000 48.8570320000 5.9728100000 - H -53.7463970000 47.8410120000 6.1822020000 - H -57.5918710000 53.7724890000 61.1807410000 - H -58.6023440000 54.4412730000 62.0882460000 - H -50.2424550000 55.1749490000 1.7361970000 - H -50.4587610000 55.6971630000 0.3317760000 - H -50.1007960000 53.4993370000 3.1644250000 - H -51.5791970000 53.5817150000 2.8490870000 - H -54.2349220000 37.7406430000 20.6224690000 - H -54.4083310000 36.3826860000 19.9761120000 - H -59.7194070000 1.0497290000 61.8006290000 - H -58.8355210000 0.0640530000 62.5348530000 - H -57.1431980000 60.6007100000 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53.9161940000 41.8800220000 53.0520570000 + H 54.3990060000 43.2884770000 52.7781190000 + H 58.5100930000 60.2376720000 47.0724570000 + H 57.9104960000 59.3448770000 48.1379590000 + H 54.8528200000 48.5562230000 57.3868110000 + H 55.6806850000 48.3691080000 56.1332070000 + H 48.1786530000 60.6901550000 46.6120760000 + H 47.3496330000 60.2005050000 45.4438020000 + H 52.0553330000 56.0896910000 52.3132800000 + H 51.5487590000 54.8573950000 51.5944450000 + H 57.5062060000 52.8529350000 46.8894620000 + H 56.7984280000 54.0777410000 47.4287160000 + H 52.6976480000 60.8121950000 44.1706450000 + H 53.3671660000 61.6891160000 45.2072980000 + H 49.3748110000 49.3721630000 36.0988660000 + H 49.5181190000 50.8022010000 35.6231040000 + H 57.7109130000 56.2718550000 47.5189050000 + H 56.2682090000 56.7269310000 47.4605610000 + H 60.8628260000 50.6054560000 38.6131440000 + H 59.5951270000 51.4330030000 38.6124400000 + H 29.1006080000 54.8356190000 61.6425790000 + H 29.3355790000 56.3307230000 61.6793070000 + H 46.2113070000 59.0914280000 57.3550870000 + H 46.8942960000 57.9543600000 58.0848110000 + H 57.6054550000 58.7102680000 56.8912920000 + H 58.4687290000 57.4854900000 56.6754830000 + H 47.9552130000 2.9357570000 47.7023390000 + H 46.4733480000 3.1097660000 47.4460360000 + H 50.7557130000 49.9347730000 51.7910010000 + H 51.2483970000 49.5407730000 50.4148030000 + H 63.0996600000 54.0459210000 60.2332320000 + H 61.9522110000 53.0612440000 60.1579480000 + H 45.4978520000 60.5661670000 0.2409690000 + H 44.4098670000 59.9121180000 1.0658350000 + H 57.2174040000 59.1979350000 52.8279000000 + H 56.4989320000 58.1024450000 52.0692210000 + H 61.7442960000 1.2479290000 5.0984420000 + H 60.4715040000 0.8923600000 4.3598850000 &END COORD &KIND H BASIS_SET ${BASIS_SET} @@ -196658,8 +196657,9 @@ &END KIND &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL LOW PROJECT ${PROJECT} RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL diff --git a/benchmarks/QS_pao_ml_tio2/pao_ml_tio2.inp b/benchmarks/QS_pao_ml_tio2/pao_ml_tio2.inp index 93af2e8e66..c17626ac91 100644 --- a/benchmarks/QS_pao_ml_tio2/pao_ml_tio2.inp +++ b/benchmarks/QS_pao_ml_tio2/pao_ml_tio2.inp @@ -1,217 +1,43 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT - BASIS_SET_FILE_NAME BASIS_BENCH_ONLY - POTENTIAL_FILE_NAME GTH_POTENTIALS - PLUS_U_METHOD MULLIKEN_CHARGES - &MGRID - CUTOFF 400 - NGRIDS 5 - &RS_GRID - DISTRIBUTION_TYPE DISTRIBUTED - MAX_DISTRIBUTED_LEVEL 4 - &END - &END MGRID - &QS - EPS_DEFAULT 1.0E-10 - LS_SCF - &END QS - &LS_SCF - EPS_SCF 1E-9 - EPS_FILTER 1E-7 - MAX_SCF 50 - PURIFICATION_METHOD TRS4 - MIXING_FRACTION 0.20 - REPORT_ALL_SPARSITIES .FALSE. - MATRIX_CLUSTER_TYPE MOLECULAR - S_PRECONDITIONER NONE - &CURVY_STEPS - &END - &PAO - EPS_PAO 2.0E-7 - MAX_CYCLES 4000 - PARAMETERIZATION ROTINV - MIXING 0.5 - MAX_PAO 0 - PENALTY_STRENGTH 0.0 - &MACHINE_LEARNING - &TRAINING_SET - ./test-1_0.pao - ./test2-1_0.pao - &END TRAINING_SET - METHOD GAUSSIAN_PROCESS - DESCRIPTOR OVERLAP - TOLERANCE 1000.0 - GP_SCALE 0.15 - GP_NOISE_VAR 0.0001 - PRIOR MEAN - &END - ! - ! learning settings - ! - ! MIXING 0.3 - ! MAX_PAO 200000 - ! RESTART_FILE test2-1_0.pao - ! REGULARIZATION 1.0E-3 - ! PRECONDITION YES - ! ! PREOPT_DM_FILE test_LS_DM_SPIN_1_RESTART.dm - ! LINPOT_PRECONDITION_DELTA 0.01 - ! LINPOT_INITGUESS_DELTA 1E+10 ! use zero as initial guess - ! LINPOT_REGULARIZATION_DELTA 1E-6 - ! LINPOT_REGULARIZATION_STRENGTH 1E-3 - &LINE_SEARCH - METHOD ADAPT - &END LINE_SEARCH - &PRINT - &RESTART - BACKUP_COPIES 10 - &END RESTART - &ML_VARIANCE - FILENAME variance_md - &END - &FOCK_GAP - FILENAME gap_md - &END - &END PRINT - &END - &END - &XC - &XC_FUNCTIONAL - &PBE - &END - &END XC_FUNCTIONAL - &END XC - &END DFT - &SUBSYS - &CELL - A 1.6435080453012679E+02 0.0000000000000000E+00 0.0000000000000000E+00 - B 0.0000000000000000E+00 9.1184805784152502E+01 0.0000000000000000E+00 - C 0.0000000000000000E+00 0.0000000000000000E+00 8.0351424919394375E+01 - MULTIPLE_UNIT_CELL 1 1 1 - &END CELL - &COORD -@INCLUDE 'tio2_in_acn.xyz' - &END COORD - &TOPOLOGY - CONNECTIVITY USER - PARA_RES .FALSE. - &END TOPOLOGY - &KIND HC - ELEMENT H - BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE-q1 - PAO_BASIS_SIZE 1 - &PAO_POTENTIAL - MAXL 4 - BETA 3.04 - WEIGHT 2.76 - &END PAO_POTENTIAL - &PAO_DESCRIPTOR - BETA 0.16 - WEIGHT 2.20 - SCREENING 0.66 - &END PAO_DESCRIPTOR - &END KIND - &KIND CT - ELEMENT C - BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE-q4 - PAO_BASIS_SIZE 4 - &PAO_POTENTIAL - MAXL 4 - BETA 1.91 - WEIGHT 4.96 - &END PAO_POTENTIAL - &PAO_DESCRIPTOR - BETA 0.08 - WEIGHT 2.55 - SCREENING 0.66 - &END PAO_DESCRIPTOR - &END KIND - &KIND YC - ELEMENT C - BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE-q4 - PAO_BASIS_SIZE 4 - &PAO_POTENTIAL - MAXL 4 - BETA 1.91 - WEIGHT 4.96 - &END PAO_POTENTIAL - &PAO_DESCRIPTOR - BETA 0.08 - WEIGHT 2.55 - SCREENING 0.66 - &END PAO_DESCRIPTOR - &END KIND - &KIND YN - ELEMENT N - BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE-q5 - PAO_BASIS_SIZE 4 - &PAO_POTENTIAL - MAXL 4 - BETA 1.91 - WEIGHT 4.96 - &END PAO_POTENTIAL - &PAO_DESCRIPTOR - BETA 0.095 - WEIGHT 3.04 - SCREENING 0.66 - &END PAO_DESCRIPTOR - &END KIND - &KIND Ti - POTENTIAL GTH-PBE-q12 - BASIS_SET TIO2-BASIS - &DFT_PLUS_U - L 2 - U_MINUS_J [eV] 6.5 - &END - PAO_BASIS_SIZE 10 - &PAO_POTENTIAL - MAXL 4 - BETA 1.91 - WEIGHT 4.96 - &END PAO_POTENTIAL - &PAO_DESCRIPTOR - BETA 0.086 - WEIGHT 1.54 - SCREENING 0.66 - &END PAO_DESCRIPTOR - &END KIND - &KIND O - POTENTIAL GTH-PBE-q6 - BASIS_SET TIO2-BASIS - PAO_BASIS_SIZE 4 - &PAO_POTENTIAL - MAXL 4 - BETA 1.91 - WEIGHT 4.96 - &END PAO_POTENTIAL - &PAO_DESCRIPTOR - BETA 0.099 - WEIGHT 3.44 - SCREENING 0.66 - &END PAO_DESCRIPTOR - &END KIND - &END SUBSYS -&END FORCE_EVAL +&GLOBAL + CALLGRAPH + EXTENDED_FFT_LENGTHS + PRINT_LEVEL MEDIUM + PROJECT pao_ml_md + RUN_TYPE MD + WALLTIME 84600 +&END GLOBAL + &MOTION - &GEO_OPT - &LBFGS - TRUST_RADIUS 0.025 - &END - OPTIMIZER LBFGS - MAX_ITER 100 - &END - &MD - TEMPERATURE 300 - TIMESTEP 0.5 - STEPS 20 - ENSEMBLE NVE - &END MD - &PRINT + &GEO_OPT + MAX_ITER 100 + OPTIMIZER LBFGS + &LBFGS + TRUST_RADIUS 0.025 + &END LBFGS + &END GEO_OPT + &MD + ENSEMBLE NVE + STEPS 20 + TEMPERATURE 300 + TIMESTEP 0.5 + &END MD + &PRINT + &FORCES + &EACH + MD 1 + &END EACH + &END FORCES + &RESTART + BACKUP_COPIES 3 + &EACH + MD 1 + &END EACH + &END RESTART + &RESTART_HISTORY + &EACH + MD 10 + &END EACH + &END RESTART_HISTORY &TRAJECTORY &EACH MD 1 @@ -222,29 +48,205 @@ MD 1 &END EACH &END VELOCITIES - &FORCES - &EACH - MD 1 - &END EACH - &END FORCES - &RESTART_HISTORY - &EACH - MD 10 - &END EACH - &END RESTART_HISTORY - &RESTART - BACKUP_COPIES 3 - &EACH - MD 1 - &END EACH - &END RESTART - &END PRINT -&END -&GLOBAL - PROJECT pao_ml_md - RUN_TYPE MD - PRINT_LEVEL MEDIUM - EXTENDED_FFT_LENGTHS - CALLGRAPH - WALLTIME 84600 -&END GLOBAL + &END PRINT +&END MOTION + +&FORCE_EVAL + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME BASIS_MOLOPT + BASIS_SET_FILE_NAME BASIS_BENCH_ONLY + PLUS_U_METHOD MULLIKEN_CHARGES + POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1E-7 + EPS_SCF 1E-9 + MATRIX_CLUSTER_TYPE MOLECULAR + MAX_SCF 50 + MIXING_FRACTION 0.20 + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES .FALSE. + S_PRECONDITIONER NONE + &CURVY_STEPS + &END CURVY_STEPS + &PAO + EPS_PAO 2.0E-7 + MAX_CYCLES 4000 + MAX_PAO 0 + MIXING 0.5 + PARAMETERIZATION ROTINV + PENALTY_STRENGTH 0.0 + ! + ! learning settings + ! + ! MIXING 0.3 + ! MAX_PAO 200000 + ! RESTART_FILE test2-1_0.pao + ! REGULARIZATION 1.0E-3 + ! PRECONDITION YES + ! ! PREOPT_DM_FILE test_LS_DM_SPIN_1_RESTART.dm + ! LINPOT_PRECONDITION_DELTA 0.01 + ! LINPOT_INITGUESS_DELTA 1E+10 ! use zero as initial guess + ! LINPOT_REGULARIZATION_DELTA 1E-6 + ! LINPOT_REGULARIZATION_STRENGTH 1E-3 + &LINE_SEARCH + METHOD ADAPT + &END LINE_SEARCH + &MACHINE_LEARNING + DESCRIPTOR OVERLAP + GP_NOISE_VAR 0.0001 + GP_SCALE 0.15 + METHOD GAUSSIAN_PROCESS + PRIOR MEAN + TOLERANCE 1000.0 + &TRAINING_SET + ./test-1_0.pao + ./test2-1_0.pao + &END TRAINING_SET + &END MACHINE_LEARNING + &PRINT + &FOCK_GAP + FILENAME gap_md + &END FOCK_GAP + &ML_VARIANCE + FILENAME variance_md + &END ML_VARIANCE + &RESTART + BACKUP_COPIES 10 + &END RESTART + &END PRINT + &END PAO + &END LS_SCF + &MGRID + CUTOFF 400 + NGRIDS 5 + &RS_GRID + DISTRIBUTION_TYPE DISTRIBUTED + MAX_DISTRIBUTED_LEVEL 4 + &END RS_GRID + &END MGRID + &QS + EPS_DEFAULT 1.0E-10 + LS_SCF + &END QS + &XC + &XC_FUNCTIONAL + &PBE + &END PBE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + A 1.6435080453012679E+02 0.0000000000000000E+00 0.0000000000000000E+00 + B 0.0000000000000000E+00 9.1184805784152502E+01 0.0000000000000000E+00 + C 0.0000000000000000E+00 0.0000000000000000E+00 8.0351424919394375E+01 + MULTIPLE_UNIT_CELL 1 1 1 + &END CELL + &COORD +@INCLUDE 'tio2_in_acn.xyz' + &END COORD + &KIND HC + BASIS_SET DZVP-MOLOPT-GTH + ELEMENT H + PAO_BASIS_SIZE 1 + POTENTIAL GTH-PBE-q1 + &PAO_DESCRIPTOR + BETA 0.16 + SCREENING 0.66 + WEIGHT 2.20 + &END PAO_DESCRIPTOR + &PAO_POTENTIAL + BETA 3.04 + MAXL 4 + WEIGHT 2.76 + &END PAO_POTENTIAL + &END KIND + &KIND CT + BASIS_SET DZVP-MOLOPT-GTH + ELEMENT C + PAO_BASIS_SIZE 4 + POTENTIAL GTH-PBE-q4 + &PAO_DESCRIPTOR + BETA 0.08 + SCREENING 0.66 + WEIGHT 2.55 + &END PAO_DESCRIPTOR + &PAO_POTENTIAL + BETA 1.91 + MAXL 4 + WEIGHT 4.96 + &END PAO_POTENTIAL + &END KIND + &KIND YC + BASIS_SET DZVP-MOLOPT-GTH + ELEMENT C + PAO_BASIS_SIZE 4 + POTENTIAL GTH-PBE-q4 + &PAO_DESCRIPTOR + BETA 0.08 + SCREENING 0.66 + WEIGHT 2.55 + &END PAO_DESCRIPTOR + &PAO_POTENTIAL + BETA 1.91 + MAXL 4 + WEIGHT 4.96 + &END PAO_POTENTIAL + &END KIND + &KIND YN + BASIS_SET DZVP-MOLOPT-GTH + ELEMENT N + PAO_BASIS_SIZE 4 + POTENTIAL GTH-PBE-q5 + &PAO_DESCRIPTOR + BETA 0.095 + SCREENING 0.66 + WEIGHT 3.04 + &END PAO_DESCRIPTOR + &PAO_POTENTIAL + BETA 1.91 + MAXL 4 + WEIGHT 4.96 + &END PAO_POTENTIAL + &END KIND + &KIND Ti + BASIS_SET TIO2-BASIS + PAO_BASIS_SIZE 10 + POTENTIAL GTH-PBE-q12 + &DFT_PLUS_U + L 2 + U_MINUS_J [eV] 6.5 + &END DFT_PLUS_U + &PAO_DESCRIPTOR + BETA 0.086 + SCREENING 0.66 + WEIGHT 1.54 + &END PAO_DESCRIPTOR + &PAO_POTENTIAL + BETA 1.91 + MAXL 4 + WEIGHT 4.96 + &END PAO_POTENTIAL + &END KIND + &KIND O + BASIS_SET TIO2-BASIS + PAO_BASIS_SIZE 4 + POTENTIAL GTH-PBE-q6 + &PAO_DESCRIPTOR + BETA 0.099 + SCREENING 0.66 + WEIGHT 3.44 + &END PAO_DESCRIPTOR + &PAO_POTENTIAL + BETA 1.91 + MAXL 4 + WEIGHT 4.96 + &END PAO_POTENTIAL + &END KIND + &TOPOLOGY + CONNECTIVITY USER + PARA_RES .FALSE. + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/benchmarks/QS_reference/w64DCSCAN.inp b/benchmarks/QS_reference/w64DCSCAN.inp index 590d033241..c87e684b2a 100644 --- a/benchmarks/QS_reference/w64DCSCAN.inp +++ b/benchmarks/QS_reference/w64DCSCAN.inp @@ -1,29 +1,47 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-64 + RUN_TYPE MD + &TIMINGS + THRESHOLD 0.001 + &END TIMINGS +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME BASIS_ADMM_UZH - BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH - POTENTIAL_FILE_NAME POTENTIAL_UZH + BASIS_SET_FILE_NAME BASIS_ADMM_UZH + BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH + POTENTIAL_FILE_NAME POTENTIAL_UZH &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_PURIFICATION_METHOD NONE - METHOD BASIS_PROJECTION - EXCH_SCALING_MODEL NONE - EXCH_CORRECTION_FUNC NONE - &END + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC NONE + EXCH_SCALING_MODEL NONE + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &ENERGY_CORRECTION ENERGY_FUNCTIONAL DCDFT &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - MAX_ITER 50 - EPS 1.E-9 - &END + EPS 1.E-9 + MAX_ITER 50 + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER &XC &XC_FUNCTIONAL - &MGGA_X_R2SCAN - &END &MGGA_C_R2SCAN - &END + &END MGGA_C_R2SCAN + &MGGA_X_R2SCAN + &END MGGA_X_R2SCAN &END XC_FUNCTIONAL &END XC &END ENERGY_CORRECTION @@ -32,58 +50,54 @@ REL_CUTOFF 60 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-12 - MIN_PAIR_LIST_RADIUS -1 + METHOD GPW + MIN_PAIR_LIST_RADIUS -1 &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.E-7 MAX_SCF 10 - &OUTER_SCF - EPS_SCF 1.E-7 - MAX_SCF 10 - &END + SCF_GUESS ATOMIC &OT ON MINIMIZER DIIS PRECONDITIONER FULL_ALL &END OT + &OUTER_SCF + EPS_SCF 1.E-7 + MAX_SCF 10 + &END OUTER_SCF &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF + FRACTION 1.00 &HF_INFO ON - &END + &END HF_INFO + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 4.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.01 + MAX_MEMORY 500 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-08 SCREEN_ON_INITIAL_P .TRUE. - &END - &MEMORY - MAX_MEMORY 500 - EPS_STORAGE_SCALING 0.01 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 4.0 - T_C_G_DATA t_c_g.dat - &END - FRACTION 1.00 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL ABC 12.4138 12.4138 12.4138 &END CELL - &TOPOLOGY - COORD_FILE_NAME geom.xyz - COORD_FILE_FORMAT xyz - &END TOPOLOGY &KIND H BASIS_SET ORB TZVP-MOLOPT-MGGA-GTH-q1 BASIS_SET AUX_FIT admm-dz-q1 @@ -94,21 +108,9 @@ BASIS_SET AUX_FIT admm-dz-q6 POTENTIAL GTH-MGGA-q6 &END KIND + &TOPOLOGY + COORD_FILE_FORMAT xyz + COORD_FILE_NAME geom.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-64 - RUN_TYPE MD - PRINT_LEVEL LOW - &TIMINGS - THRESHOLD 0.001 - &END -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/benchmarks/QS_reference/w64GAPW.inp b/benchmarks/QS_reference/w64GAPW.inp index 3ca76ad504..4feb2f11c3 100644 --- a/benchmarks/QS_reference/w64GAPW.inp +++ b/benchmarks/QS_reference/w64GAPW.inp @@ -1,32 +1,50 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-64 + RUN_TYPE MD + &TIMINGS + THRESHOLD 0.001 + &END TIMINGS +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH - POTENTIAL_FILE_NAME POTENTIAL_UZH + BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH + POTENTIAL_FILE_NAME POTENTIAL_UZH &MGRID CUTOFF 280 REL_CUTOFF 60 &END MGRID &QS - METHOD GAPW EPS_DEFAULT 1.0E-12 + METHOD GAPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.E-7 MAX_SCF 10 - &OUTER_SCF - EPS_SCF 1.E-7 - MAX_SCF 10 - &END + SCF_GUESS ATOMIC &OT ON MINIMIZER DIIS PRECONDITIONER FULL_ALL &END OT + &OUTER_SCF + EPS_SCF 1.E-7 + MAX_SCF 10 + &END OUTER_SCF &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE @@ -37,10 +55,6 @@ &CELL ABC 12.4138 12.4138 12.4138 &END CELL - &TOPOLOGY - COORD_FILE_NAME geom.xyz - COORD_FILE_FORMAT xyz - &END TOPOLOGY &KIND H BASIS_SET ORB TZVPP-MOLOPT-GGA-ae POTENTIAL ALL @@ -49,21 +63,9 @@ BASIS_SET ORB TZVPP-MOLOPT-GGA-ae POTENTIAL ALL &END KIND + &TOPOLOGY + COORD_FILE_FORMAT xyz + COORD_FILE_NAME geom.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-64 - RUN_TYPE MD - PRINT_LEVEL LOW - &TIMINGS - THRESHOLD 0.001 - &END -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/benchmarks/QS_reference/w64PBE.inp b/benchmarks/QS_reference/w64PBE.inp index ef01c8b863..08828719f1 100644 --- a/benchmarks/QS_reference/w64PBE.inp +++ b/benchmarks/QS_reference/w64PBE.inp @@ -1,32 +1,50 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-64 + RUN_TYPE MD + &TIMINGS + THRESHOLD 0.001 + &END TIMINGS +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH - POTENTIAL_FILE_NAME POTENTIAL_UZH + BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH + POTENTIAL_FILE_NAME POTENTIAL_UZH &MGRID CUTOFF 400 REL_CUTOFF 60 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-12 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.E-7 MAX_SCF 10 - &OUTER_SCF - EPS_SCF 1.E-7 - MAX_SCF 10 - &END + SCF_GUESS ATOMIC &OT ON MINIMIZER DIIS PRECONDITIONER FULL_SINGLE_INVERSE &END OT + &OUTER_SCF + EPS_SCF 1.E-7 + MAX_SCF 10 + &END OUTER_SCF &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE @@ -37,10 +55,6 @@ &CELL ABC 12.4138 12.4138 12.4138 &END CELL - &TOPOLOGY - COORD_FILE_NAME geom.xyz - COORD_FILE_FORMAT xyz - &END TOPOLOGY &KIND H BASIS_SET ORB TZVP-MOLOPT-GGA-GTH-q1 POTENTIAL GTH-GGA-q1 @@ -49,21 +63,9 @@ BASIS_SET ORB TZVP-MOLOPT-GGA-GTH-q6 POTENTIAL GTH-GGA-q6 &END KIND + &TOPOLOGY + COORD_FILE_FORMAT xyz + COORD_FILE_NAME geom.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-64 - RUN_TYPE MD - PRINT_LEVEL LOW - &TIMINGS - THRESHOLD 0.001 - &END -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/benchmarks/QS_reference/w64PBE0.inp b/benchmarks/QS_reference/w64PBE0.inp index f6ac221e78..316d0f5bef 100644 --- a/benchmarks/QS_reference/w64PBE0.inp +++ b/benchmarks/QS_reference/w64PBE0.inp @@ -1,76 +1,90 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-64 + RUN_TYPE MD + &TIMINGS + THRESHOLD 0.001 + &END TIMINGS +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME BASIS_ADMM_UZH - BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH - POTENTIAL_FILE_NAME POTENTIAL_UZH + BASIS_SET_FILE_NAME BASIS_ADMM_UZH + BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH + POTENTIAL_FILE_NAME POTENTIAL_UZH + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC OPTX + EXCH_SCALING_MODEL MERLOT + METHOD CHARGE_CONSTRAINED_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 400 REL_CUTOFF 60 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-12 - MIN_PAIR_LIST_RADIUS -1 + METHOD GPW + MIN_PAIR_LIST_RADIUS -1 &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_PURIFICATION_METHOD NONE - METHOD CHARGE_CONSTRAINED_PROJECTION - EXCH_SCALING_MODEL MERLOT - EXCH_CORRECTION_FUNC OPTX - &END &SCF - SCF_GUESS ATOMIC EPS_SCF 1.E-7 MAX_SCF 10 - &OUTER_SCF - EPS_SCF 1.E-7 - MAX_SCF 10 - &END + SCF_GUESS ATOMIC &OT ON MINIMIZER DIIS PRECONDITIONER FULL_SINGLE_INVERSE &END OT + &OUTER_SCF + EPS_SCF 1.E-7 + MAX_SCF 10 + &END OUTER_SCF &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END PBE - &END XC_FUNCTIONAL &HF + FRACTION 0.25 &HF_INFO ON - &END + &END HF_INFO + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 5.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.01 + MAX_MEMORY 500 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-08 SCREEN_ON_INITIAL_P .TRUE. - &END - &MEMORY - MAX_MEMORY 500 - EPS_STORAGE_SCALING 0.01 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 5.0 - T_C_G_DATA t_c_g.dat - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL PBE + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL ABC 12.4138 12.4138 12.4138 &END CELL - &TOPOLOGY - COORD_FILE_NAME geom.xyz - COORD_FILE_FORMAT xyz - &END TOPOLOGY &KIND H BASIS_SET ORB TZVP-MOLOPT-HYB-GTH-q1 BASIS_SET AUX_FIT admm-dz-q1 @@ -81,21 +95,9 @@ BASIS_SET AUX_FIT admm-dz-q6 POTENTIAL GTH-HYB-q6 &END KIND + &TOPOLOGY + COORD_FILE_FORMAT xyz + COORD_FILE_NAME geom.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-64 - RUN_TYPE MD - PRINT_LEVEL LOW - &TIMINGS - THRESHOLD 0.001 - &END -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/benchmarks/QS_reference/w64SCAN.inp b/benchmarks/QS_reference/w64SCAN.inp index 3292068699..ffda10fe3b 100644 --- a/benchmarks/QS_reference/w64SCAN.inp +++ b/benchmarks/QS_reference/w64SCAN.inp @@ -1,50 +1,64 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-64 + RUN_TYPE MD + &TIMINGS + THRESHOLD 0.001 + &END TIMINGS +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH - POTENTIAL_FILE_NAME POTENTIAL_UZH + BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH + POTENTIAL_FILE_NAME POTENTIAL_UZH &MGRID CUTOFF 800 REL_CUTOFF 60 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-12 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.E-7 MAX_SCF 10 - &OUTER_SCF - EPS_SCF 1.E-7 - MAX_SCF 10 - &END + SCF_GUESS ATOMIC &OT ON MINIMIZER DIIS PRECONDITIONER FULL_SINGLE_INVERSE &END OT + &OUTER_SCF + EPS_SCF 1.E-7 + MAX_SCF 10 + &END OUTER_SCF &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL - &MGGA_X_R2SCAN - &END - &MGGA_C_R2SCAN - &END - &END XC_FUNCTIONAL + &XC_FUNCTIONAL + &MGGA_C_R2SCAN + &END MGGA_C_R2SCAN + &MGGA_X_R2SCAN + &END MGGA_X_R2SCAN + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL ABC 12.4138 12.4138 12.4138 &END CELL - &TOPOLOGY - COORD_FILE_NAME geom.xyz - COORD_FILE_FORMAT xyz - &END TOPOLOGY &KIND H BASIS_SET ORB TZVP-MOLOPT-MGGA-GTH-q1 POTENTIAL GTH-MGGA-q1 @@ -53,21 +67,9 @@ BASIS_SET ORB TZVP-MOLOPT-MGGA-GTH-q6 POTENTIAL GTH-MGGA-q6 &END KIND + &TOPOLOGY + COORD_FILE_FORMAT xyz + COORD_FILE_NAME geom.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-64 - RUN_TYPE MD - PRINT_LEVEL LOW - &TIMINGS - THRESHOLD 0.001 - &END -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/benchmarks/QS_rubri/rubredoxin_b3lyp.inp b/benchmarks/QS_rubri/rubredoxin_b3lyp.inp index dfddb0630d..65defd73d0 100644 --- a/benchmarks/QS_rubri/rubredoxin_b3lyp.inp +++ b/benchmarks/QS_rubri/rubredoxin_b3lyp.inp @@ -1,74 +1,80 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT rubredoxin_b3lyp + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD QS &DFT + BASIS_SET_FILE_NAME EMSL_BASIS_SETS CHARGE 0 LSD MULTIPLICITY 6 - BASIS_SET_FILE_NAME EMSL_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL WFN_RESTART_FILE_NAME restart_gga.wfn &MGRID CUTOFF 300 &END MGRID &QS - METHOD GAPW - EPS_DEFAULT 1.0E-12 - EPS_PGF_ORB 1.0E-15 + EPS_DEFAULT 1.0E-12 + EPS_PGF_ORB 1.0E-15 + METHOD GAPW &END QS &SCF EPS_SCF 6.0E-8 MAX_SCF 60 SCF_GUESS RESTART &OT - PRECONDITIONER FULL_ALL - &END + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF - EPS_SCF 6.0E-8 - MAX_SCF 20 - &END + EPS_SCF 6.0E-8 + MAX_SCF 20 + &END OUTER_SCF &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF - &XC + &XC @IF 0 - &XC_FUNCTIONAL BLYP - &END + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL @ENDIF @IF 1 &XC_FUNCTIONAL - &LYP - SCALE_C 0.81 - &END - &BECKE88 - SCALE_X 0.72 - &END - &VWN - FUNCTIONAL_TYPE VWN5 - SCALE_C 0.19 - &END - &XALPHA - SCALE_X 0.08 - &END + &BECKE88 + SCALE_X 0.72 + &END BECKE88 + &LYP + SCALE_C 0.81 + &END LYP + &VWN + FUNCTIONAL_TYPE VWN5 + SCALE_C 0.19 + &END VWN + &XALPHA + SCALE_X 0.08 + &END XALPHA &END XC_FUNCTIONAL &HF + FRACTION 0.20 + TREAT_LSD_IN_CORE TRUE + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 6.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 13000 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-8 SCREEN_ON_INITIAL_P TRUE - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 6.0 - T_C_G_DATA t_c_g.dat - &END - &MEMORY - MAX_MEMORY 13000 - EPS_STORAGE_SCALING 0.1 - &END - FRACTION 0.20 - TREAT_LSD_IN_CORE TRUE - &END + &END SCREENING + &END HF @ENDIF &END XC &END DFT @@ -77,2831 +83,2831 @@ ABC 31.136 28.095 30.502 &END CELL &COORD - N 16.76600 17.20000 3.65500 - H 15.92000 17.34100 3.12100 - H 17.00300 18.09500 4.05700 - H 17.53600 16.90600 3.07100 - C 16.52500 16.26800 4.77100 - H 16.29600 15.27700 4.38000 - C 17.74300 16.18200 5.68100 - H 18.04800 17.20200 5.91300 - H 17.48400 15.67700 6.61100 - C 18.87300 15.39300 5.01800 - H 18.52800 14.37700 4.82800 - H 19.13800 15.86100 4.07000 - S 20.35700 15.30500 6.03100 - C 20.83200 17.02500 5.81600 - H 21.03900 17.23400 4.76700 - H 19.97900 17.62100 6.14200 - H 21.70400 17.28300 6.41700 - C 15.33900 16.76400 5.57700 - O 15.07000 17.95900 5.60100 - N 14.57900 15.86500 6.20400 - H 14.74400 14.86900 6.22100 - C 13.37600 16.16400 6.94400 - H 12.93100 17.08900 6.57700 - C 12.39500 14.98500 6.78500 - H 12.85700 14.06100 7.13100 - H 11.51100 15.16800 7.39500 - C 11.96400 14.79400 5.32500 - H 12.77600 14.35700 4.74400 - H 11.11600 14.10900 5.28900 - C 11.55800 16.13200 4.70400 - H 10.72100 16.53800 5.27300 - H 12.38000 16.84800 4.69200 - C 11.19600 15.92100 3.26300 - H 12.03300 15.47600 2.72500 - H 10.34400 15.24200 3.23600 - N 10.84600 17.18500 2.64200 - H 11.51900 17.93600 2.70900 - H 10.49300 17.04400 1.70600 - H 10.00700 17.45200 3.13800 - C 13.69500 16.42900 8.38900 - O 14.61300 15.84800 8.95300 - N 12.94300 17.35300 8.96000 - H 12.18200 17.72700 8.41000 - C 12.85100 17.50300 10.39200 - H 13.85300 17.46100 10.81900 - C 12.19000 18.83800 10.72200 - H 11.20000 18.86700 10.26500 - H 12.07400 18.91400 11.80300 - C 13.02800 20.01600 10.20800 - H 14.00400 20.01200 10.69300 - H 13.16800 19.93200 9.13100 - C 12.30200 21.32200 10.51700 - H 11.25400 21.22000 10.23500 - H 12.37200 21.52200 11.58600 - C 12.91900 22.48300 9.74500 - H 13.97100 22.57400 10.01300 - H 12.86900 22.25400 8.68000 - N 12.21300 23.74200 10.07200 - H 12.29000 23.95400 11.05600 - H 12.56200 24.51900 9.52900 - H 11.21900 23.63300 9.92900 - C 12.03800 16.35100 10.96400 - O 11.16100 15.79600 10.30400 - N 12.31300 16.03900 12.21200 - H 13.02000 16.58500 12.68400 - C 11.56500 15.08600 13.01400 - H 10.64800 14.79200 12.50300 - C 12.40700 13.84100 13.29600 - H 13.40900 14.13000 13.61000 - H 11.94400 13.30200 14.12200 - C 12.48900 12.90600 12.11400 - C 13.18200 13.28800 10.95100 - H 13.72100 14.22300 10.91300 - C 13.18200 12.44700 9.82700 - H 13.70800 12.74200 8.93100 - C 12.51500 11.20400 9.88600 - O 12.55200 10.36400 8.82600 - H 11.93600 9.62900 8.87600 - C 11.83800 10.81000 11.05800 - H 11.33800 9.85400 11.09700 - C 11.82500 11.66800 12.17100 - H 11.30600 11.37800 13.07300 - C 11.19900 15.77200 14.30700 - O 11.96800 16.57900 14.81300 - N 10.04400 15.45000 14.85300 - H 9.46600 14.75400 14.40400 - C 9.61300 15.98100 16.13400 - H 10.36600 16.66600 16.52400 - C 8.33200 16.78700 15.97700 - H 8.50200 17.58400 15.25400 - C 7.13300 15.95400 15.52000 - H 6.91200 15.17600 16.25100 - H 6.25200 16.58700 15.40700 - H 7.36300 15.48300 14.56400 - O 8.06100 17.37500 17.21000 - H 7.16900 17.72600 17.15300 - C 9.46200 14.85500 17.13400 - O 8.97000 13.77600 16.79800 - N 9.91900 15.11000 18.34500 - H 10.26500 16.04700 18.49100 - C 9.64300 14.33100 19.52700 - H 9.88600 13.28300 19.35300 - C 10.51600 14.89500 20.63000 - H 11.57100 14.82600 20.36600 - H 10.26000 15.94200 20.79500 - S 10.19900 14.00400 22.15200 - C 8.16700 14.48200 19.88600 - O 7.72300 15.56500 20.28100 - N 7.38100 13.42200 19.73600 - H 7.77700 12.52500 19.49400 - C 5.93200 13.50300 19.96300 - H 5.57800 14.43400 19.52100 - C 5.16600 12.35800 19.29300 - H 4.09900 12.54300 19.42200 - C 5.46500 12.29000 17.79200 - H 5.19300 13.23900 17.32900 - H 6.52400 12.10700 17.60800 - H 4.87900 11.49100 17.33800 - O 5.48000 11.12300 19.88900 - H 4.93200 10.45000 19.47800 - C 5.56600 13.56000 21.44200 - O 4.42300 13.84900 21.77900 - N 6.53400 13.34600 22.34000 - H 7.45400 13.11800 21.99300 - C 6.33600 13.47900 23.78200 - H 5.32700 13.14800 24.02400 - C 7.33100 12.57900 24.53200 - H 8.33500 12.74300 24.13900 - C 7.34400 12.87000 26.03600 - H 7.66600 13.89600 26.21600 - H 6.34600 12.74200 26.45300 - H 8.05800 12.21900 26.54000 - C 6.93100 11.11400 24.28700 - H 6.97300 10.89300 23.22100 - H 7.61100 10.43700 24.80600 - H 5.91000 10.94500 24.62800 - C 6.42300 14.93600 24.23100 - O 5.55900 15.37700 24.98600 - N 7.43500 15.69400 23.79000 - H 8.08900 15.27200 23.14600 - C 7.66500 17.05500 24.30200 - H 6.87800 17.28900 25.01900 - C 8.97700 17.12400 25.08400 - H 8.97300 18.03500 25.68300 - H 9.06500 16.25600 25.73700 - S 10.39000 17.20400 23.95600 - C 7.60000 18.17900 23.26300 - O 7.46900 19.34700 23.63900 - N 7.65900 17.85900 21.97000 - H 7.76300 16.89000 21.70500 - C 7.57200 18.82300 20.88100 - H 7.03400 18.36600 20.05000 - H 7.00900 19.69400 21.21700 - C 8.91500 19.32400 20.35800 - O 8.90600 20.12700 19.42500 - N 10.04900 18.90300 20.93800 - H 9.98800 18.28100 21.73200 - C 11.37900 19.18300 20.39600 - H 11.58300 20.24900 20.49300 - C 12.44000 18.38700 21.16900 - H 12.51500 18.76300 22.18900 - H 12.11300 17.34900 21.22600 - C 13.81200 18.39700 20.52000 - C 14.68000 19.49400 20.68500 - H 14.38200 20.34000 21.28600 - C 15.94500 19.48800 20.06400 - H 16.62000 20.31800 20.21900 - C 16.32300 18.39200 19.25400 - O 17.53800 18.32400 18.66000 - H 18.07800 19.07100 18.92800 - C 15.45100 17.30500 19.08000 - H 15.78400 16.48700 18.45800 - C 14.19800 17.30700 19.71600 - H 13.52300 16.47300 19.58900 - C 11.44200 18.80600 18.91700 - O 11.00800 17.72400 18.53000 - N 12.03800 19.67100 18.10000 - H 12.44500 20.51000 18.48800 - C 12.26100 19.39200 16.68700 - H 11.71800 18.49100 16.40200 - C 11.71300 20.53200 15.81400 - H 12.12800 21.47800 16.16000 - C 12.11500 20.32300 14.33900 - H 11.66200 19.40200 13.97200 - H 11.80500 21.18000 13.74000 - H 13.19800 20.25200 14.24700 - C 10.17500 20.55900 15.97000 - H 9.75700 19.59900 15.66600 - H 9.91700 20.70700 17.01800 - C 9.51200 21.68000 15.16900 - H 9.71000 21.55200 14.10400 - H 8.43500 21.65200 15.33200 - H 9.90500 22.63900 15.50500 - C 13.74200 19.12300 16.46500 - O 14.58700 19.98600 16.65300 - N 14.05100 17.93000 15.97800 - H 13.28300 17.31000 15.76800 - C 15.32700 17.67700 15.34700 - H 16.10400 18.13500 15.95900 - C 15.59300 16.18100 15.28100 - H 15.57000 15.77400 16.29200 - H 14.81100 15.70200 14.69200 - C 16.94900 15.92100 14.67300 - C 18.09800 16.18600 15.43900 - H 18.01000 16.52100 16.46200 - C 19.36900 16.05700 14.86700 - H 20.25900 16.24200 15.45100 - C 19.49000 15.68800 13.51700 - O 20.73100 15.58500 12.99800 - H 20.67600 15.25400 12.09800 - C 18.33900 15.41100 12.73900 - H 18.43500 15.10300 11.70800 - C 17.06500 15.53800 13.32200 - H 16.17300 15.36300 12.73800 - C 15.36800 18.30100 13.94800 - O 14.61600 17.92100 13.04400 - N 16.25900 19.26000 13.75900 - H 16.86800 19.45600 14.54100 - C 16.59000 19.88300 12.50300 - H 15.79700 19.64200 11.79500 - C 16.60900 21.40000 12.67700 - H 15.66800 21.71000 13.13300 - H 17.42500 21.68800 13.34000 - C 16.76700 22.11700 11.35100 - O 17.19100 21.57900 10.33400 - N 16.33700 23.35000 11.31900 - H 16.72400 23.88200 10.55300 - H 16.30400 23.76500 12.24000 - C 17.95000 19.35600 12.01300 - O 18.98600 19.68900 12.59700 - N 17.98400 18.59700 10.90700 - C 16.85000 18.20600 10.08900 - H 16.15400 19.02800 9.92500 - H 16.34600 17.35900 10.55500 - C 17.44500 17.80400 8.75300 - H 17.52700 18.69400 8.13000 - H 16.83400 17.04500 8.26500 - C 18.84700 17.29800 9.10000 - H 19.54500 17.53600 8.29800 - H 18.83100 16.22500 9.28900 - C 19.22500 18.04800 10.37700 - H 19.64200 17.35100 11.10400 - C 20.29500 19.09700 10.07400 - O 21.47500 18.79200 10.18600 - N 19.92000 20.32500 9.69900 - H 18.93900 20.56200 9.72300 - C 20.89100 21.39600 9.44600 - H 21.63800 21.04000 8.73600 - C 20.19500 22.63700 8.88500 - H 19.32300 22.88300 9.49100 - H 20.89900 23.46800 8.92400 - C 19.79300 22.42200 7.43500 - H 20.64600 21.97100 6.92800 - H 18.94100 21.74300 7.40300 - C 19.46200 23.70700 6.68100 - O 19.52500 24.80600 7.30600 - O 19.16800 23.56300 5.48200 - C 21.64800 21.85700 10.68700 - O 22.74100 22.39800 10.56800 - N 21.06100 21.67000 11.86300 - H 20.15700 21.22000 11.87900 - C 21.66100 22.04500 13.13600 - H 22.43500 22.79600 12.97900 - C 20.57100 22.65400 14.02200 - H 19.77400 21.92000 14.14200 - H 20.98000 22.85000 15.01400 - C 19.98900 23.96000 13.45800 - O 20.72700 24.73400 12.79900 - O 18.79100 24.19900 13.74300 - C 22.32000 20.84200 13.82100 - O 23.32700 20.99700 14.51200 - N 21.79800 19.63300 13.58700 - H 20.97200 19.58400 13.00700 - C 22.16800 18.45500 14.35500 - H 21.67000 17.57600 13.94600 - H 23.24700 18.32400 14.27700 - C 21.78600 18.59100 15.83400 - O 20.90100 19.35600 16.22200 - N 22.48500 17.82800 16.66400 - H 23.22100 17.28500 16.23600 - C 22.53500 17.94000 18.12300 - H 22.19500 18.93100 18.42100 - C 21.58300 16.90200 18.73900 - H 20.59500 17.04600 18.30200 - H 21.91900 15.90300 18.46400 - C 21.49500 16.96800 20.26500 - O 21.63800 18.05800 20.85500 - O 21.31200 15.93400 20.93300 - C 24.00300 17.78000 18.56800 - O 24.39600 16.74500 19.12100 - N 24.86500 18.77300 18.25100 - C 24.52300 20.04200 17.62300 - H 23.78400 20.58400 18.21300 - H 24.13900 19.87200 16.61700 - C 25.81000 20.85300 17.53700 - H 25.82200 21.59600 18.33500 - H 25.89400 21.34000 16.56500 - C 26.94900 19.85400 17.74500 - H 27.67500 20.26500 18.44600 - H 27.43700 19.62800 16.79800 - C 26.31100 18.58100 18.30400 - H 26.57500 17.74000 17.66300 - C 26.84600 18.27800 19.69900 - O 27.81000 17.53100 19.83300 - N 26.20500 18.80400 20.74200 - H 25.31500 19.23300 20.53100 - C 26.65500 18.57400 22.12500 - H 27.72500 18.77800 22.17700 - C 25.93800 19.50300 23.11100 - H 24.86100 19.37100 23.00200 - H 26.18300 19.16900 24.11900 - C 26.35400 20.98200 23.00000 - O 27.37500 21.32900 22.38200 - O 25.70600 21.82800 23.66400 - C 26.45900 17.12000 22.57600 - O 27.07600 16.67800 23.54400 - N 25.62900 16.36300 21.86300 - H 25.14700 16.80000 21.08900 - C 25.42700 14.93200 22.05200 - H 25.97400 14.61100 22.93900 - C 23.94400 14.69800 22.31200 - H 23.38900 15.01900 21.43100 - H 23.76700 13.63300 22.46100 - C 23.53400 15.43200 23.58300 - O 24.00500 15.12400 24.66500 - N 22.64000 16.39200 23.50900 - H 22.28900 16.78700 24.37000 - H 22.23200 16.51300 22.59300 - C 25.99800 14.10600 20.89200 - O 25.63300 12.94100 20.72000 - N 26.88900 14.69600 20.09400 - H 27.10100 15.67000 20.25800 - C 27.69400 13.98700 19.10700 - H 28.62100 14.53700 18.94400 - H 27.94100 13.00100 19.50000 - C 27.00000 13.79900 17.76200 - O 27.44500 12.97600 16.96200 - N 25.89400 14.50200 17.51000 - H 25.56400 15.15600 18.20600 - C 25.14100 14.44200 16.25900 - H 25.46300 13.57300 15.68500 - C 23.63800 14.31200 16.49800 - H 23.28500 15.18300 17.04900 - C 22.91900 14.23500 15.14700 - H 23.07400 15.14700 14.57100 - H 23.29600 13.38900 14.57200 - H 21.84700 14.12300 15.30800 - C 23.35800 13.03200 17.29400 - H 23.84800 13.07500 18.26700 - H 22.28500 12.92700 17.45400 - H 23.73000 12.16600 16.74700 - C 25.45800 15.69100 15.46800 - O 25.01600 16.79100 15.78900 - N 26.28800 15.52600 14.45000 - H 26.40600 14.58100 14.11300 - C 26.79900 16.69200 13.74700 - H 27.07500 17.43300 14.49700 - C 28.04900 16.32600 12.93600 - H 27.83700 15.46000 12.30900 - H 28.30700 17.17000 12.29500 - C 29.25700 16.03300 13.80000 - O 29.20100 15.92000 15.01000 - N 30.39700 15.86200 13.17900 - H 31.16000 15.65800 13.80800 - H 30.49700 15.96000 12.17900 - C 25.70800 17.28800 12.85100 - O 24.86300 16.54800 12.33700 - N 25.79200 18.59900 12.55900 - C 26.71000 19.56000 13.14500 - H 27.73400 19.32300 12.85600 - H 26.62200 19.57200 14.23200 - C 26.31400 20.92000 12.58500 - H 27.19400 21.53000 12.38100 - H 25.65100 21.41900 13.29100 - C 25.55600 20.60500 11.29800 - H 26.25100 20.61300 10.45700 - H 24.75700 21.32700 11.13200 - C 25.01200 19.18900 11.48700 - H 23.97100 19.23100 11.80700 - C 25.16300 18.36800 10.19600 - O 26.25900 17.89100 9.86200 - N 24.06700 18.19300 9.47300 - H 23.20800 18.58300 9.83600 - C 23.96100 17.39600 8.25800 - H 23.20400 17.85200 7.62000 - H 24.91800 17.42900 7.73700 - C 23.59300 15.92100 8.49200 - O 23.51100 15.14900 7.54600 - N 23.39900 15.49000 9.74400 - H 23.40200 16.16300 10.49700 - C 23.00500 14.10500 10.03400 - H 23.52800 13.44400 9.34300 - C 23.38500 13.67500 11.45800 - H 22.82100 14.26300 12.18200 - C 23.17200 12.18500 11.66200 - H 23.73500 11.63900 10.90600 - H 23.53500 11.90000 12.64900 - H 22.11100 11.94800 11.57500 - O 24.75400 13.83700 11.70200 - H 24.92100 14.77100 11.55600 - C 21.49800 13.94100 9.82700 - O 20.69300 14.56300 10.51800 - N 21.09800 13.11500 8.87000 - H 21.78900 12.56400 8.38000 - C 19.74900 12.62800 8.65800 - H 19.10500 13.49200 8.49200 - C 19.77800 11.72900 7.40500 - H 20.46300 12.16400 6.67800 - H 20.18800 10.76100 7.69500 - C 18.43300 11.51600 6.69800 - O 17.44000 12.21300 7.03000 - O 18.33900 10.65900 5.80800 - C 19.30200 11.84100 9.90200 - O 20.08300 11.10300 10.50300 - N 18.03900 11.94900 10.30100 - H 17.39800 12.51400 9.76200 - C 17.53900 11.33900 11.53200 - H 18.05900 11.79300 12.37500 - C 16.04700 11.63800 11.65300 - H 15.88300 12.70500 11.50600 - H 15.51100 11.10600 10.86700 - C 15.48200 11.24600 12.99800 - C 15.68900 12.09200 14.09900 - H 16.23800 13.01400 13.98000 - C 15.20700 11.73000 15.36500 - H 15.38100 12.38200 16.20800 - C 14.50100 10.52800 15.52900 - H 14.12100 10.26500 16.50500 - C 14.27800 9.68300 14.42700 - H 13.70900 8.77400 14.55600 - C 14.78400 10.03400 13.16200 - H 14.62800 9.38100 12.31600 - C 17.78200 9.82500 11.57900 - O 18.11100 9.25000 12.61800 - N 17.66400 9.14600 10.43500 - H 17.32900 9.67900 9.64500 - C 17.89600 7.71000 10.30600 - H 17.22200 7.22300 11.01100 - C 17.50400 7.21700 8.90400 - H 17.25100 6.16400 9.02700 - H 16.60000 7.71500 8.55200 - C 18.58900 7.34000 7.81800 - H 18.69700 8.37300 7.48800 - H 19.55300 7.01000 8.20600 - C 18.18800 6.44000 6.64100 - H 17.69600 5.53700 7.00200 - H 17.49300 6.98300 6.00100 - C 19.39800 6.00500 5.82600 - H 19.06300 5.47900 4.93200 - H 19.94600 6.89600 5.52000 - N 20.28500 5.13200 6.61500 - H 19.85200 4.27800 6.93400 - H 21.10200 4.89800 6.06900 - H 20.69400 5.67400 7.36400 - C 19.33200 7.29800 10.65000 - O 19.57400 6.14900 11.02700 - N 20.28700 8.20000 10.47200 - H 20.05500 9.11400 10.11100 - C 21.69700 7.94300 10.72400 - H 21.87800 6.87000 10.67800 - C 22.55000 8.58800 9.63800 - H 22.35400 9.66000 9.62200 - H 23.60000 8.45600 9.90000 - C 22.25100 7.92900 8.27500 - O 21.97900 6.67100 8.27100 - O 22.17300 8.60300 7.25900 - C 22.13700 8.35500 12.11800 - O 23.19900 7.90900 12.53900 - N 21.30000 9.06700 12.87700 - H 20.40400 9.33600 12.49500 - C 21.56400 9.28200 14.29800 - H 22.49700 9.84000 14.37500 - C 20.43400 10.08900 14.96000 - H 19.48900 9.57000 14.79700 - C 20.67000 10.17600 16.47800 - H 20.68100 9.18200 16.92400 - H 21.62200 10.66800 16.68000 - H 19.86500 10.71800 16.97400 - C 20.35300 11.48700 14.32200 - H 21.29800 12.00900 14.47200 - H 20.19300 11.38900 13.24800 - C 19.19600 12.31300 14.88900 - H 19.34600 12.51700 15.94900 - H 19.13200 13.26400 14.36100 - H 18.26900 11.75400 14.75800 - C 21.69400 7.91100 14.97300 - O 20.80000 7.08500 14.76400 - N 22.75400 7.66900 15.77700 - C 23.88800 8.54000 16.03500 - H 23.60700 9.31000 16.75400 - H 24.27200 8.99000 15.12000 - C 24.94900 7.63100 16.64900 - H 25.64800 8.17300 17.28600 - H 25.47100 7.10700 15.84900 - C 24.10500 6.64300 17.44700 - H 23.79400 7.10600 18.38400 - H 24.63000 5.70600 17.63500 - C 22.89400 6.43700 16.53900 - H 23.09800 5.63000 15.83500 - C 21.63700 6.11800 17.34200 - O 21.00500 7.00000 17.92400 - N 21.23500 4.85500 17.33800 - H 21.81700 4.17000 16.87800 - C 19.89300 4.48900 17.81800 - H 19.19200 5.23900 17.45300 - C 19.48300 3.13800 17.23500 - H 20.33900 2.46600 17.30200 - H 18.70100 2.70700 17.86000 - C 18.96400 3.19200 15.78400 - O 18.56800 4.33300 15.31600 - O 18.94300 2.16600 15.12100 - C 19.73300 4.53000 19.35500 - O 18.62400 4.37000 19.86000 - N 20.80200 4.79500 20.10300 - H 21.68300 5.02000 19.66300 - C 20.77200 5.07500 21.53800 - H 19.87600 4.61400 21.95400 - C 21.99200 4.43200 22.22200 - H 21.86500 4.56800 23.29600 - H 21.97200 3.36200 22.01500 - C 23.34900 5.01100 21.79900 - O 23.44000 5.58200 20.70100 - O 24.31700 4.90700 22.61400 - C 20.67100 6.57000 21.88200 - O 20.54900 6.91700 23.05500 - N 20.67000 7.46600 20.89200 - H 20.76100 7.14400 19.93900 - C 20.39800 8.87700 21.11700 - H 21.09700 9.25200 21.86500 - C 20.62700 9.62000 19.80500 - H 21.65100 9.44800 19.47500 - H 19.95400 9.18100 19.06900 - C 20.36000 11.08700 19.80500 - C 21.25600 12.06800 20.06600 - H 22.28500 11.89500 20.34400 - N 20.64000 13.29100 19.89000 - H 21.04600 14.19400 20.09300 - C 19.32400 13.16100 19.49500 - C 18.32500 14.08000 19.16900 - H 18.53800 15.13900 19.20900 - C 17.05000 13.60100 18.80500 - H 16.25900 14.29400 18.55900 - C 16.80600 12.21500 18.77700 - H 15.82700 11.84600 18.50900 - C 17.82300 11.30400 19.10800 - H 17.64400 10.23900 19.11000 - C 19.11500 11.75500 19.46700 - C 18.96700 9.08100 21.63300 - O 18.01300 8.40400 21.21800 - N 18.81500 10.06600 22.51200 - H 19.62700 10.61200 22.76200 - C 17.53300 10.46000 23.08800 - H 16.73500 9.90200 22.59900 - C 17.46000 10.14500 24.59400 - H 16.46900 10.43600 24.94300 - C 17.62000 8.63700 24.82800 - H 16.91200 8.08800 24.20900 - H 18.63000 8.31900 24.56900 - H 17.43700 8.40200 25.87700 - C 18.49500 10.90900 25.43300 - H 18.39800 11.98100 25.26600 - H 18.32500 10.71000 26.49100 - H 19.50600 10.60100 25.16300 - C 17.25400 11.92700 22.81800 - O 18.15600 12.72700 22.57000 - N 15.98700 12.29400 22.90100 - H 15.31100 11.57500 23.11900 - C 15.54800 13.66900 22.83100 - H 15.72600 14.03300 21.81900 - C 14.06200 13.67700 23.12800 - H 13.51900 13.08200 22.39300 - H 13.89000 13.24700 24.11500 - S 13.43300 15.36000 23.13400 - C 16.29800 14.52100 23.86600 - O 16.21900 14.23100 25.06100 - N 17.00800 15.58800 23.45300 - C 17.17000 16.02900 22.08400 - H 16.20000 16.25600 21.64100 - H 17.67400 15.25100 21.51100 - C 18.02900 17.28800 22.12300 - H 17.41200 18.15700 21.89500 - H 18.85000 17.20800 21.41100 - C 18.55500 17.40500 23.55300 - H 18.36900 18.41200 23.92500 - H 19.62100 17.17800 23.59300 - C 17.78800 16.37900 24.38600 - H 18.49200 15.71900 24.89300 - C 16.95000 17.07400 25.45800 - O 17.48000 17.35000 26.53000 - N 15.66500 17.34300 25.19100 - H 15.27100 17.00200 24.32600 - C 14.80800 18.07400 26.11900 - H 15.43500 18.69700 26.75600 - C 13.85000 19.00100 25.35200 - H 13.21000 18.39800 24.70800 - H 13.21000 19.49000 26.08700 - C 14.54400 20.07600 24.48700 - H 14.99900 19.58600 23.62600 - C 13.51400 21.09000 23.97200 - H 13.00800 21.57400 24.80800 - H 14.01100 21.84500 23.36500 - H 12.76500 20.58200 23.36300 - C 15.64800 20.85200 25.21800 - H 16.46000 20.17600 25.48400 - H 16.06000 21.61800 24.56200 - H 15.25800 21.31500 26.12500 - C 14.05700 17.15900 27.08800 - O 13.94300 17.52100 28.25700 - N 13.59100 15.98000 26.65400 - H 13.76300 15.71600 25.69500 - C 12.80000 15.09700 27.52600 - H 12.79100 15.52400 28.52900 - C 11.33800 15.05300 27.08000 - H 10.75200 14.62200 27.89200 - H 10.97800 16.05600 26.85100 - S 11.14200 13.97300 25.65200 - C 13.34600 13.68200 27.74000 - O 12.84200 12.98600 28.61700 - N 14.37700 13.25800 27.00200 - H 14.77200 13.85100 26.28700 - C 15.09700 12.02500 27.30200 - H 16.12300 12.11400 26.94500 - H 15.13200 11.89800 28.38400 - C 14.47500 10.75900 26.71400 - O 14.97700 9.66700 26.98400 - N 13.39600 10.85000 25.92600 - H 12.99600 11.75900 25.74500 - C 12.82900 9.65500 25.28200 - H 12.92700 8.83000 25.98800 - C 11.33200 9.78100 24.95500 - H 10.99400 8.79500 24.63300 - C 10.52900 10.13400 26.21100 - H 10.75300 9.42100 27.00500 - H 10.79000 11.13300 26.55900 - H 9.46100 10.10000 25.99800 - C 11.04400 10.75800 23.81100 - H 11.58600 10.46500 22.91200 - H 9.97900 10.75100 23.57900 - H 11.35100 11.76700 24.08500 - C 13.61700 9.26700 24.03600 - O 14.30200 10.08100 23.41800 - N 13.48600 8.00900 23.63300 - H 12.87000 7.42300 24.17800 - C 14.20300 7.47700 22.48100 - H 15.23200 7.83400 22.53100 - H 14.21800 6.38800 22.52900 - C 13.62700 7.90900 21.12800 - O 12.54600 8.48400 21.02200 - N 14.34200 7.55500 20.05700 - H 15.18800 7.03100 20.23000 - C 14.00500 7.85000 18.66700 - H 13.97600 8.93400 18.54900 - C 15.05700 7.26300 17.71900 - H 15.18700 6.20300 17.93400 - H 14.68300 7.35200 16.69900 - C 16.40500 7.98200 17.81600 - H 16.26800 9.03600 17.57800 - H 16.79200 7.89000 18.83100 - C 17.41500 7.36200 16.84800 - H 18.42500 7.61600 17.17000 - H 17.30800 6.27800 16.85600 - C 17.19500 7.89200 15.43500 - H 16.14400 7.79400 15.16300 - H 17.44600 8.95200 15.41100 - N 18.03600 7.16200 14.47500 - H 19.01100 7.21100 14.73200 - H 17.84000 6.17100 14.48700 - H 17.95000 7.58500 13.56200 - C 12.64800 7.30500 18.25100 - O 12.01400 7.88300 17.37500 - N 12.18400 6.20800 18.83300 - H 12.70700 5.74700 19.56300 - C 10.91300 5.58600 18.46200 - H 10.92700 5.49000 17.37600 - C 10.82100 4.16800 19.04300 - H 9.92300 3.71500 18.62400 - H 11.67400 3.59700 18.67500 - C 10.75300 4.08400 20.55500 - O 10.73200 5.08800 21.24800 - O 10.64600 2.86200 21.00600 - C 9.66700 6.43700 18.78500 - O 8.60800 6.22700 18.17200 - N 9.79900 7.48400 19.60100 - H 10.70200 7.65700 20.01900 - C 8.74300 8.46400 19.85400 - H 7.77900 7.99600 19.65800 - C 8.74900 8.92400 21.31400 - H 9.63800 9.52800 21.49300 - H 7.87200 9.55300 21.46800 - C 8.70100 7.76300 22.31500 - H 9.63400 7.20300 22.24500 - H 8.63800 8.17900 23.32100 - C 7.50800 6.82900 22.08400 - O 6.36300 7.24200 22.01100 - N 7.72700 5.54000 21.95200 - H 6.93500 4.92700 21.82000 - H 8.68700 5.22800 21.97200 - C 8.85500 9.68200 18.93900 - O 8.09600 10.62800 19.06100 - N 9.79200 9.68400 17.99200 - H 10.41700 8.89700 17.89800 - C 9.84500 10.73100 16.99300 - H 9.40900 11.63700 17.41200 - C 11.28300 11.03700 16.58500 - H 11.80400 10.10500 16.36400 - H 11.26000 11.61600 15.66200 - C 12.05400 11.83700 17.61000 - C 12.38000 11.27800 18.86000 - H 12.06400 10.28000 19.12400 - C 13.11800 12.02300 19.79000 - H 13.35500 11.58200 20.74700 - C 13.53200 13.33000 19.47600 - H 14.09200 13.90500 20.19800 - C 13.19900 13.89400 18.23200 - H 13.49900 14.90200 17.98500 - C 12.45700 13.15000 17.30400 - H 12.19300 13.59700 16.35700 - C 9.03500 10.32800 15.77500 - O 8.82600 9.14000 15.47700 - N 8.61100 11.34100 15.04600 - H 8.74500 12.27100 15.41700 - C 7.92500 11.22400 13.78200 - H 8.14400 10.24800 13.34700 - C 6.41700 11.35900 13.99900 - H 6.20600 12.25100 14.58900 - H 5.93200 11.45100 13.02700 - C 5.88200 10.11400 14.70400 - H 6.18000 9.24600 14.11600 - H 6.33000 10.00400 15.69100 - C 4.36600 10.07300 14.83400 - O 3.72900 11.17800 14.74600 - O 3.88200 8.95600 14.93900 - C 8.42300 12.27800 12.81500 - O 8.74700 13.40700 13.18000 - N 8.46800 11.87800 11.54600 - H 8.23100 10.92600 11.30600 - C 8.83600 12.77900 10.47200 - H 9.83500 13.17400 10.65900 - C 8.83700 11.96800 9.17500 - H 9.36500 11.03700 9.38100 - H 7.80200 11.74000 8.91800 - C 9.50300 12.67500 7.98300 - H 8.93200 13.57700 7.76300 - H 10.49900 12.99000 8.29400 - C 9.54900 11.68400 6.79800 - O 9.40400 10.53300 6.90200 - O 9.65600 12.21900 5.57000 - C 7.82600 13.91700 10.38700 - O 6.61400 13.67400 10.45300 - N 8.33300 15.13500 10.23300 - H 9.33800 15.22300 10.17300 - C 7.58600 16.30800 9.80800 - H 6.58100 16.26300 10.22800 - C 8.28900 17.60000 10.27800 - H 9.26500 17.67600 9.79800 - C 7.46800 18.83700 9.89900 - H 6.45900 18.75600 10.30300 - H 7.94400 19.73900 10.28400 - H 7.40000 18.91600 8.81400 - C 8.51400 17.63300 11.79900 - H 9.05900 16.74700 12.12700 - H 9.10400 18.51200 12.06000 - H 7.55600 17.67100 12.31700 - C 7.51000 16.27500 8.28300 - O 8.51000 16.51800 7.60900 - N 6.34000 15.92900 7.73700 - H 5.56800 15.62900 8.31500 - C 6.07300 16.10200 6.30300 - H 6.98500 15.85000 5.76200 - C 4.95500 15.13400 5.87900 - H 4.30900 14.86300 6.71400 - H 4.34600 15.65700 5.14100 - C 5.55500 13.88100 5.20500 - H 4.93200 13.63400 4.34500 - H 6.51900 14.15400 4.77500 - C 5.73600 12.61800 6.08600 - O 5.20700 12.49400 7.21000 - O 6.41700 11.67300 5.57600 - C 5.80400 17.55500 5.85000 - O 5.16500 18.27800 6.68600 - O 6.24200 17.93200 4.75600 - Fe 11.28300 15.15600 23.72600 - Na 29.92600 9.35300 9.00600 - Na 8.10000 10.42700 4.71000 - Na 6.28300 22.12000 27.13600 - Na 27.77700 27.91100 12.95100 - Na 26.41900 25.86700 24.40100 - Na 13.01500 25.31900 24.39000 - Na 11.63400 11.39700 4.23400 - Na 30.99500 10.64400 14.19700 - Na 0.73800 9.92400 19.50000 - O 22.95300 19.20600 4.64100 - H 23.57400 18.66600 5.13000 - H 23.04600 20.08000 5.02000 - O 16.64000 14.08900 8.79200 - H 15.82900 14.59100 8.71000 - H 16.60300 13.45300 8.07800 - O 7.00300 9.31800 10.79400 - H 6.56600 8.66700 11.34300 - H 7.46600 8.80300 10.13400 - O 20.43500 14.53400 23.00200 - H 20.78700 15.09100 22.30800 - H 19.66900 14.11600 22.60900 - O 22.33700 25.04800 1.37000 - H 22.29800 24.42700 0.64200 - H 21.48800 24.96000 1.80500 - O 19.50800 21.89900 3.34300 - H 19.98700 21.23000 3.83400 - H 19.35900 22.60000 3.97700 - O 17.34600 25.01800 9.17700 - H 17.11000 25.75900 9.73400 - H 18.16600 25.28200 8.76100 - O 23.20900 27.52500 23.34800 - H 23.32300 27.51400 22.39800 - H 22.40700 28.02900 23.48700 - O 21.45300 19.66800 27.53200 - H 20.92900 20.00800 28.25700 - H 22.15000 20.31300 27.41700 - O 22.48200 24.95600 24.33100 - H 21.80800 24.88600 23.65500 - H 23.02600 25.69200 24.05100 - O 5.38700 5.94700 26.56800 - H 4.56300 6.42400 26.47100 - H 5.29900 5.48400 27.40100 - O 17.83000 26.27100 5.52200 - H 16.88900 26.11700 5.61000 - H 18.23600 25.54600 5.99800 - O 15.55700 0.69400 17.58500 - H 16.06100 1.50500 17.65200 - H 15.71800 0.24200 18.41400 - O 15.41400 12.97800 5.63200 - H 16.20300 12.76900 6.13200 - H 15.67000 12.85500 4.71800 - O 11.89000 0.40600 28.74200 - H 11.48600 1.16900 28.32900 - H 12.82600 0.50900 28.57200 - O 19.03400 23.91800 18.88300 - H 19.56300 23.61400 18.14500 - H 18.49300 24.61800 18.51800 - O 30.12800 19.86800 17.38600 - H 31.07100 19.99200 17.27700 - H 30.04100 18.97500 17.71800 - O 30.66000 4.28300 16.29500 - H 30.18800 5.11400 16.26000 - H 31.09800 4.29200 17.14600 - O 22.14100 0.79500 3.67700 - H 22.85800 0.20100 3.89800 - H 21.44800 0.57800 4.30200 - O 30.61800 20.12800 24.98700 - H 31.26700 19.44400 25.15600 - H 31.13600 20.89700 24.74900 - O 28.68100 5.80500 1.18500 - H 29.10400 6.35100 0.52300 - H 27.95800 6.34200 1.51100 - O 23.54200 1.70400 27.63700 - H 22.76100 1.76200 27.08800 - H 23.90000 2.59200 27.63900 - O 26.82700 3.99500 3.07600 - H 26.49500 3.19600 2.66600 - H 27.76600 3.98600 2.89100 - O 30.06600 24.34300 4.73000 - H 29.27500 24.84900 4.54300 - H 30.32500 23.98100 3.88300 - O 2.21500 11.35200 20.45400 - H 2.52200 10.97900 21.28000 - H 2.11700 12.28700 20.63500 - O 21.60900 0.92000 18.65500 - H 20.85600 0.41100 18.95600 - H 21.56200 0.87600 17.70000 - O 27.19100 21.91000 25.83800 - H 26.65600 22.05900 25.05900 - H 27.66500 22.73200 25.96400 - O 2.95800 26.62300 13.55400 - H 3.58000 27.32900 13.37900 - H 2.17300 26.87000 13.06500 - O 24.75500 25.40300 2.73600 - H 25.22100 25.71400 1.96000 - H 23.89800 25.12900 2.40800 - O 3.06300 25.57000 4.62900 - H 2.63300 25.33900 3.80500 - H 2.35500 25.58800 5.27200 - O 8.35600 18.14300 1.60200 - H 7.91400 18.98200 1.47500 - H 7.66400 17.48900 1.50200 - O 26.19700 24.21000 5.39800 - H 25.68000 24.22900 4.59300 - H 27.06400 24.51900 5.13300 - O 28.67600 1.31000 29.09400 - H 28.51200 2.19800 29.41200 - H 27.92500 1.11400 28.53500 - O 0.33500 4.56600 19.10900 - H 0.85700 4.54100 19.91100 - H -0.39700 5.14600 19.31800 - O 20.78600 26.86700 29.65800 - H 21.32500 27.11700 30.40900 - H 19.94700 26.61100 30.04000 - O 3.50200 15.64700 17.02500 - H 4.19300 16.30900 17.00200 - H 3.83700 14.93100 16.48500 - O 21.15800 7.83800 0.18900 - H 22.04400 8.19700 0.14400 - H 20.69900 8.40800 0.80500 - O 11.36900 23.68500 4.87700 - H 11.82600 24.50500 5.06400 - H 11.61900 23.10300 5.59500 - O 28.59600 13.84200 9.94300 - H 28.28600 14.62300 9.48400 - H 29.50700 14.03700 10.15900 - O 5.41700 24.15900 26.63500 - H 4.74700 23.94200 25.98600 - H 5.56200 25.09900 26.52400 - O 30.73100 2.27600 24.96500 - H 29.84500 1.91600 24.97000 - H 30.79800 2.73600 24.12800 - O 2.62300 11.52800 6.25300 - H 3.43500 11.79600 6.68400 - H 2.61700 10.57400 6.32400 - O 10.85400 7.77800 14.58800 - H 11.49600 8.16400 15.18500 - H 10.01900 8.16300 14.85400 - O 0.30400 19.59100 2.38800 - H 0.97800 18.97400 2.67100 - H -0.48800 19.06000 2.30300 - O 15.26700 3.48700 29.76900 - H 16.09500 3.02100 29.65300 - H 15.13400 3.94900 28.94100 - O 5.03500 17.34400 26.90500 - H 4.92100 16.61600 26.29400 - H 4.41300 17.16400 27.61000 - O 13.49700 3.71400 22.56100 - H 13.23700 2.82200 22.79200 - H 14.37800 3.80800 22.92400 - O 28.86600 8.21700 24.61500 - H 27.94900 8.25100 24.34400 - H 29.25600 9.00800 24.24200 - O 16.83500 25.77000 29.00300 - H 17.45400 26.23200 29.56900 - H 16.13400 25.49100 29.59300 - O 0.95000 22.48800 24.39200 - H 1.31300 23.12100 25.01000 - H 1.51100 22.55800 23.62000 - O 0.42000 14.06000 9.46300 - H 0.83200 13.91500 10.31400 - H 0.91600 14.78200 9.07700 - O 14.42300 13.15600 0.24500 - H 13.97200 12.90600 -0.56200 - H 15.34000 13.24700 -0.01300 - O 4.73300 1.52900 1.49000 - H 5.62900 1.48400 1.82400 - H 4.21400 1.82400 2.23800 - O 1.14300 27.75300 1.79600 - H 0.39300 27.58200 1.22700 - H 1.34100 28.68000 1.66100 - O 20.00100 16.29200 30.13200 - H 19.91700 15.46100 30.59900 - H 20.88900 16.27800 29.77500 - O 4.51200 8.90600 18.47300 - H 5.15500 8.70800 17.79200 - H 4.57700 8.17300 19.08500 - O 5.97300 3.46400 30.00500 - H 5.47600 2.90800 30.60400 - H 5.31500 3.82800 29.41300 - O 24.16700 6.35400 25.03000 - H 24.23700 6.04200 24.12800 - H 23.24000 6.56200 25.14100 - O 24.11700 23.82800 14.79500 - H 23.82600 24.26000 13.99200 - H 23.79000 22.93200 14.71700 - O 20.69100 26.80500 8.88900 - H 20.25200 26.14000 8.35800 - H 20.28700 26.72700 9.75300 - O 30.99300 27.53600 4.08900 - H 31.42800 27.53100 3.23700 - H 30.07100 27.69300 3.88600 - O 11.17300 27.47000 9.03600 - H 11.98700 27.47900 9.53900 - H 10.67500 26.73700 9.39900 - O 24.20100 22.34100 0.15300 - H 24.52800 22.50600 -0.73100 - H 23.45700 21.75100 0.02700 - O 5.39600 4.36800 3.64400 - H 4.65500 3.77500 3.76400 - H 6.07600 3.82500 3.24500 - O 4.64700 6.22700 19.91400 - H 5.23100 6.50200 20.62100 - H 5.07100 5.45700 19.53800 - O 24.79500 0.22100 8.81600 - H 24.91900 1.06000 8.37200 - H 24.52700 -0.38100 8.12200 - O 15.64500 23.17900 20.11500 - H 16.33600 22.89300 20.71200 - H 15.82700 22.71400 19.29800 - O 19.27300 4.48700 28.20500 - H 19.75500 4.79800 28.97100 - H 18.40700 4.88700 28.28800 - O 27.58400 3.38900 0.22300 - H 27.02300 3.72400 -0.47700 - H 28.04100 4.16200 0.55400 - O 20.57400 25.34000 22.40600 - H 19.85200 24.71100 22.40200 - H 21.19500 24.99400 21.76500 - O 1.76100 5.40400 29.61500 - H 1.10500 6.06800 29.82600 - H 1.27100 4.58200 29.59300 - O 6.19400 26.78200 25.64900 - H 6.40500 26.21600 24.90600 - H 6.72300 27.56700 25.51000 - O 29.61300 11.28100 4.50800 - H 29.74500 10.49800 3.97400 - H 30.17800 11.94200 4.10800 - O 6.42800 1.75000 10.10900 - H 6.77900 0.87400 10.27000 - H 5.65900 1.60300 9.55800 - O 28.93400 19.04100 29.92700 - H 28.43300 19.62700 30.49400 - H 29.63900 19.58700 29.58000 - O 5.82100 23.90000 17.64800 - H 6.27300 24.22600 16.87100 - H 4.94400 23.67300 17.33800 - O 4.75600 17.86400 13.22300 - H 4.72500 16.92100 13.06200 - H 4.63400 18.25800 12.35900 - O 6.49300 4.25300 14.38300 - H 5.78800 4.89400 14.47600 - H 6.05400 3.40400 14.44000 - O 4.90100 20.76200 28.45200 - H 4.66000 20.78300 29.37800 - H 4.52300 19.94700 28.12400 - O 14.35800 27.55100 6.45400 - H 13.57500 28.09400 6.53800 - H 15.03100 28.02400 6.94400 - O 10.19100 21.93200 30.18600 - H 11.11000 21.69300 30.30800 - H 10.17900 22.88500 30.26600 - O 23.03300 11.15800 7.44800 - H 23.92900 11.13300 7.78400 - H 22.74600 10.24500 7.46500 - O 0.56900 18.31400 6.23100 - H 0.88900 18.18000 5.33900 - H -0.36100 18.51200 6.12500 - O 17.65700 23.34400 28.18600 - H 17.95400 22.88200 28.97000 - H 17.23100 24.13300 28.52100 - O 10.39000 20.18200 24.51500 - H 9.94200 20.56500 23.76000 - H 10.27800 19.23800 24.40600 - O 9.99200 22.44700 22.85100 - H 10.38800 22.71300 23.68100 - H 10.73000 22.37600 22.24500 - O 2.14200 0.72900 4.88200 - H 2.81100 0.04700 4.81500 - H 1.39600 0.38100 4.39400 - O 1.26400 25.59000 29.61500 - H 1.83500 24.82700 29.70700 - H 0.69900 25.56100 30.38700 - O 23.09500 23.21100 17.90700 - H 23.86300 23.69500 17.60400 - H 22.65800 23.81000 18.51300 - O 26.43500 19.83800 5.35300 - H 26.68200 20.36800 4.59500 - H 26.11600 19.01700 4.97800 - O 0.66400 12.83900 28.76500 - H 1.36300 12.63600 28.14300 - H -0.03800 13.20300 28.22600 - O 29.09400 1.59400 8.63200 - H 29.77900 1.42500 7.98500 - H 28.50400 2.21200 8.20100 - O 1.77600 13.93100 21.07300 - H 1.66600 14.33500 20.21200 - H 2.57300 14.32900 21.42400 - O 14.46900 8.86500 6.59700 - H 13.74900 9.14200 6.03100 - H 14.08600 8.19400 7.16200 - O 10.85900 2.49300 27.34300 - H 10.15000 2.73100 27.94100 - H 11.29200 3.32300 27.14400 - O 21.58300 0.74500 16.04800 - H 21.43200 -0.01500 15.48500 - H 21.12200 1.46100 15.61200 - O 14.64200 23.95300 25.59100 - H 15.35400 23.38300 25.30000 - H 14.77500 24.03800 26.53600 - O 3.82200 26.84100 8.81300 - H 4.10100 26.11600 9.37200 - H 4.25900 26.68000 7.97600 - O 29.05600 14.24800 0.31900 - H 28.30900 13.97900 -0.21600 - H 29.33500 15.08100 -0.06000 - O 30.75500 9.16800 15.97700 - H 30.14200 9.01600 16.69600 - H 31.28500 8.37200 15.94200 - O 27.22000 4.86400 23.21800 - H 27.24000 5.69600 23.68900 - H 26.45200 4.92900 22.64900 - O 16.49100 9.29100 4.75700 - H 15.85400 8.99800 5.40900 - H 17.08400 9.86500 5.24200 - O 3.76400 8.44900 0.92400 - H 4.51100 9.04100 0.84100 - H 3.83500 7.86600 0.16800 - O 23.16700 22.35800 23.45800 - H 24.09000 22.12700 23.55500 - H 23.09200 23.22200 23.86300 - O 25.18900 3.96800 25.94300 - H 24.79500 3.44800 25.24300 - H 24.92000 4.86700 25.75400 - O 1.27800 20.13900 8.17200 - H 1.22500 19.45600 7.50400 - H 0.45600 20.06400 8.65700 - O 13.57900 10.29300 3.56700 - H 14.51400 10.23500 3.76500 - H 13.49900 9.94100 2.68100 - O 5.07500 21.60000 0.85600 - H 4.73800 22.34100 1.35900 - H 5.37200 20.97700 1.51900 - O 0.02400 25.05200 27.12400 - H 0.55900 25.23500 27.89600 - H 0.19200 24.13100 26.92700 - O 7.20300 8.45800 5.56900 - H 6.44100 8.85300 5.99500 - H 6.86500 7.65700 5.16900 - O 16.04200 11.74000 3.03800 - H 16.74600 11.10200 3.15600 - H 16.31500 12.26100 2.28300 - O 24.32800 0.12600 15.34800 - H 23.59400 0.68700 15.59800 - H 24.35700 0.18000 14.39300 - O 3.77100 2.02700 22.73900 - H 3.20000 1.40800 22.28400 - H 4.12300 1.53000 23.47700 - O 18.12800 20.18900 15.72800 - H 18.00600 19.70200 16.54300 - H 19.00700 19.95000 15.43500 - O 25.32700 19.57400 27.44500 - H 25.51900 19.96700 28.29700 - H 24.63600 20.12500 27.07800 - O 29.01200 6.39900 26.71900 - H 29.07800 7.02000 25.99300 - H 28.16600 6.59300 27.12200 - O 7.80200 20.73300 0.69400 - H 7.14600 21.29100 0.27600 - H 8.62300 20.96100 0.25900 - O 16.32500 28.03700 20.40600 - H 16.85200 27.57500 21.05900 - H 16.68600 28.92400 20.39200 - O 1.06200 11.98900 0.64200 - H 1.08500 12.51700 -0.15500 - H 1.10800 11.08400 0.33100 - O 21.45200 4.63900 3.26800 - H 22.27600 4.57200 2.78600 - H 21.30000 5.58000 3.35400 - O 3.81600 3.15300 13.19700 - H 4.14200 2.26800 13.36100 - H 3.76300 3.21600 12.24400 - O 26.89200 17.10700 1.72000 - H 26.87800 17.01100 0.76700 - H 25.97500 17.02500 1.98200 - O 10.17300 24.52300 30.33400 - H 10.69200 24.89600 31.04600 - H 10.05900 25.24500 29.71600 - O 3.45100 23.60500 29.42900 - H 3.98200 24.40100 29.40000 - H 3.89000 23.04800 30.07200 - O 1.34700 12.37100 15.26800 - H 1.85100 13.16400 15.08600 - H 2.00700 11.68900 15.38500 - O 13.99000 17.54800 2.63200 - H 13.65900 17.72200 1.75100 - H 13.94000 18.39400 3.07800 - O 17.42100 19.50200 5.15300 - H 17.03900 20.37200 5.26500 - H 18.36400 19.65800 5.10500 - O 25.31800 12.34600 28.29000 - H 24.42700 12.11700 28.02600 - H 25.51500 13.14500 27.80200 - O 0.92100 2.32700 14.42600 - H 0.64200 2.42700 13.51600 - H 0.66400 3.14800 14.84600 - O 3.15000 2.86600 3.74500 - H 2.69600 3.04500 2.92200 - H 2.66400 2.13900 4.13300 - O 8.18100 0.39800 1.61400 - H 7.90200 -0.25200 0.97000 - H 8.53500 -0.11800 2.33800 - O 28.61700 15.44700 2.76900 - H 28.95400 15.09000 1.94700 - H 27.87900 15.99800 2.50700 - O 11.36300 26.43100 23.30600 - H 10.77000 26.49500 22.55800 - H 11.03000 27.07700 23.93000 - O 9.06300 7.42400 2.51300 - H 9.56900 7.54200 1.70900 - H 9.28200 6.54000 2.80600 - O 8.13800 8.39100 8.39300 - H 7.62000 7.66700 8.04000 - H 8.33900 8.93500 7.63100 - O 17.47800 26.46500 26.08300 - H 17.48100 25.52100 25.92600 - H 17.12300 26.56000 26.96800 - O 26.16300 1.21800 27.59600 - H 26.08900 1.81400 26.85200 - H 25.26000 0.97700 27.80100 - O 18.98700 2.33800 0.48200 - H 18.70800 2.55800 1.37100 - H 19.48700 3.10100 0.19200 - O 25.66300 9.91900 7.85300 - H 26.24700 9.51400 8.49500 - H 26.12000 10.71400 7.58000 - O 24.73700 2.88800 7.47800 - H 24.21600 2.76000 6.68500 - H 24.29700 3.60000 7.94100 - O 11.08300 23.79100 25.25000 - H 10.28000 24.29800 25.13000 - H 11.09200 23.57300 26.18200 - O 18.54000 10.05700 3.19000 - H 18.22600 9.15300 3.14900 - H 18.48300 10.28900 4.11600 - O 4.30500 13.80900 15.05300 - H 4.65300 14.10300 14.21100 - H 4.23700 12.85800 14.96400 - O 12.77000 21.07600 0.01900 - H 12.86000 20.32800 0.60900 - H 12.93700 21.83900 0.57300 - O 8.28600 26.93000 3.58000 - H 7.40500 26.81400 3.22500 - H 8.63600 26.04200 3.64700 - O 0.89100 16.52700 8.08600 - H 0.76300 16.97700 7.25000 - H 1.65700 16.95200 8.47200 - O 10.32400 19.09800 28.70300 - H 10.04400 18.33300 29.20500 - H 9.99800 19.84500 29.20400 - O 3.19300 5.61500 13.35400 - H 3.76500 5.94800 14.04600 - H 3.24100 4.66300 13.44200 - O 7.94200 21.84500 3.55800 - H 7.53400 21.24200 2.93700 - H 7.68600 21.51300 4.41800 - O 16.82800 5.98300 21.13800 - H 17.49300 5.47700 20.67100 - H 17.25800 6.81400 21.34200 - O 3.37200 11.33100 23.02700 - H 3.81300 10.49700 22.86500 - H 3.86500 11.96700 22.51000 - O 26.00700 0.86700 11.64200 - H 25.17700 0.80300 12.11400 - H 25.78600 0.64500 10.73800 - O 28.59300 21.43200 2.92900 - H 29.43900 21.86600 3.03900 - H 28.76800 20.51200 3.12500 - O 27.78200 26.65100 22.63700 - H 27.82100 26.32700 21.73700 - H 28.57800 27.17300 22.73800 - O 12.91800 9.62900 0.93300 - H 12.28900 9.08400 0.46200 - H 13.77000 9.23800 0.73500 - O 4.71700 0.47100 12.41700 - H 5.46200 0.71300 12.96700 - H 5.11000 0.05000 11.65300 - O 15.10300 26.83100 3.83400 - H 14.64400 26.97800 4.66100 - H 15.12200 25.87900 3.73700 - O 5.76900 5.83900 10.57900 - H 5.70800 6.14200 9.67300 - H 5.26100 5.02800 10.59600 - O 12.89800 4.00800 0.72000 - H 13.68900 3.66600 0.30300 - H 12.76500 3.44200 1.48100 - O 0.05900 15.63800 23.79800 - H -0.48200 16.22000 24.33200 - H -0.51700 15.36300 23.08500 - O 22.47400 13.19100 3.43400 - H 21.99100 12.36900 3.52400 - H 22.96000 13.27300 4.25400 - O 2.26900 19.10700 24.65100 - H 2.92600 19.65600 24.22400 - H 2.47900 18.21800 24.36800 - O 9.65900 6.16700 27.71000 - H 8.99400 6.37800 27.05500 - H 9.22400 5.55800 28.30600 - O 14.63100 21.66800 3.06600 - H 15.42200 21.21600 2.77100 - H 14.57400 21.46700 4.00000 - O 1.03400 24.70100 21.94900 - H 0.69600 24.41500 21.10000 - H 0.34200 25.25800 22.30700 - O 2.37800 4.78600 20.93200 - H 3.06100 5.31600 20.52000 - H 2.78200 4.45900 21.73600 - O 18.56900 5.30600 24.51600 - H 19.00400 6.14300 24.35100 - H 18.09600 5.43900 25.33700 - O 28.92500 6.50100 16.26400 - H 28.44200 6.34000 17.07400 - H 28.40600 6.07000 15.58500 - O 5.23800 24.83300 13.70700 - H 5.89400 24.94500 14.39400 - H 4.61100 25.54000 13.85600 - O 12.90300 11.76600 6.25000 - H 12.95900 11.27600 7.07100 - H 13.77000 12.15900 6.14700 - O 28.86000 21.22200 15.52500 - H 29.37800 20.73400 16.16500 - H 29.36100 21.15400 14.71100 - O 3.73100 20.54800 22.94200 - H 4.12200 21.39300 23.16200 - H 3.76900 20.50800 21.98600 - O 5.98400 20.04600 14.68900 - H 5.56000 19.32400 14.22500 - H 6.12400 19.71100 15.57500 - O 6.57300 27.90200 5.58200 - H 7.33400 27.38000 5.32400 - H 5.95700 27.26400 5.94200 - O 22.53000 12.23600 27.10300 - H 22.31900 13.07700 26.69800 - H 22.29500 12.34700 28.02400 - O 10.75800 7.94200 30.41800 - H 11.26400 7.28500 29.94000 - H 10.22000 8.36300 29.74800 - O 4.07100 22.04200 11.54500 - H 3.22700 21.65100 11.31900 - H 4.09100 22.03000 12.50200 - O 5.89000 3.66700 24.99900 - H 5.40800 4.34400 25.47400 - H 5.94000 3.99300 24.10100 - O 9.87400 3.10400 23.76400 - H 10.21300 3.91600 24.14100 - H 10.16500 3.12400 22.85200 - O 27.60200 15.96600 8.65400 - H 27.53900 16.34300 7.77600 - H 27.14200 16.59000 9.21500 - O 1.36000 21.40000 11.01000 - H 1.17900 21.08600 11.89600 - H 0.61800 21.96800 10.80100 - O 20.61400 5.14300 30.38100 - H 20.62000 6.10000 30.37100 - H 21.41000 4.90300 30.85400 - O 23.83900 7.99700 5.10100 - H 24.67000 7.93500 5.57200 - H 23.17300 7.97700 5.78700 - O 22.99600 3.07000 5.22500 - H 23.68600 3.68000 4.96400 - H 22.55200 2.84600 4.40800 - O 3.39900 14.02700 1.61400 - H 4.21000 14.51000 1.77500 - H 3.17700 13.64300 2.46200 - O 8.84800 17.79700 4.62000 - H 7.89200 17.82800 4.58600 - H 9.04900 17.56900 5.52800 - O 27.92000 8.37100 2.06100 - H 27.80500 9.17300 1.55200 - H 28.81500 8.42500 2.39500 - O 9.76200 25.37800 10.02300 - H 9.42700 25.30700 10.91700 - H 9.56700 24.52900 9.62600 - O 3.59100 26.78200 26.89800 - H 4.54300 26.80400 26.99500 - H 3.25700 26.95800 27.77800 - O 2.95000 8.71400 7.22200 - H 2.87800 8.04000 6.54700 - H 3.89100 8.80800 7.36900 - O 14.46200 25.80600 18.54900 - H 15.09900 25.16300 18.86000 - H 14.32600 26.38900 19.29500 - O 8.44300 21.34300 26.74700 - H 8.98400 21.90200 27.30400 - H 9.04600 20.67800 26.41700 - O 20.72600 9.43900 5.23200 - H 21.30100 9.29700 5.98400 - H 19.92300 9.79900 5.60900 - O 18.88000 3.19400 2.98100 - H 18.47200 3.28500 3.84200 - H 19.63000 3.78800 3.00600 - O 22.26200 11.88800 30.12000 - H 21.36600 11.72200 30.41500 - H 22.64700 11.01700 30.02200 - O 4.42400 8.56400 25.53100 - H 4.70400 9.40100 25.16100 - H 3.63400 8.33700 25.03900 - O 28.88000 18.74900 3.07500 - H 28.14900 18.23500 2.73100 - H 29.38300 18.12700 3.60100 - O 29.14600 14.89300 27.25800 - H 29.45100 15.31300 28.06200 - H 29.50400 15.43400 26.55400 - O 26.00800 6.85100 20.73900 - H 26.08200 7.07400 21.66700 - H 25.11600 6.51800 20.64400 - O 13.23500 1.68100 8.66000 - H 13.24100 2.55500 8.27000 - H 14.15100 1.40300 8.64200 - O 14.83000 2.51400 25.40600 - H 14.11800 2.30900 24.80000 - H 15.44700 1.79000 25.30500 - O 2.33700 12.82200 3.91100 - H 1.59000 12.35000 3.54300 - H 2.59800 12.30200 4.67100 - O 10.57600 0.70900 24.92800 - H 10.13800 1.54100 24.74900 - H 10.56500 0.63300 25.88300 - O 6.36900 8.33500 27.70600 - H 6.46000 7.38200 27.70000 - H 5.61900 8.50800 27.13600 - O 4.84600 1.12200 19.80700 - H 5.51400 0.47000 20.02000 - H 4.09500 0.88100 20.35000 - O 6.68900 19.77500 17.60500 - H 6.80600 20.42700 18.29600 - H 7.57100 19.62500 17.26600 - O 24.13700 26.18300 28.51300 - H 23.78300 26.83400 29.11900 - H 23.36900 25.82900 28.06500 - O 20.39800 26.12200 17.69400 - H 21.30600 26.01400 17.41000 - H 20.45500 26.23100 18.64300 - O 2.44000 24.78000 25.38000 - H 2.62300 25.58300 25.86900 - H 2.56500 25.02400 24.46300 - O 21.79800 17.03400 26.32300 - H 21.78300 17.99100 26.30100 - H 21.92200 16.81700 27.24700 - O 29.52900 27.68300 0.91700 - H 28.92100 27.86700 1.63200 - H 29.14900 28.12700 0.15900 - O 1.21600 0.18500 29.30800 - H 0.65100 0.24800 28.53800 - H 1.31600 -0.75600 29.45500 - O 9.38600 26.67800 28.59900 - H 10.28500 27.00300 28.55700 - H 8.90200 27.23200 27.98600 - O 29.39500 22.72600 0.00700 - H 28.78200 22.30800 0.61200 - H 29.70100 22.01300 -0.55400 - O 0.77200 10.93000 9.98100 - H 1.50500 10.31300 9.99200 - H 1.15000 11.74400 9.64900 - O 0.81800 17.40200 27.85300 - H 1.72800 17.24400 28.10600 - H 0.78700 18.33500 27.64200 - O 9.55900 22.93100 19.36400 - H 8.97500 22.17400 19.41500 - H 10.28100 22.71700 19.95600 - O 26.25100 10.56400 22.56000 - H 26.96600 11.19000 22.44700 - H 25.45600 11.09400 22.50500 - O 23.77300 18.07600 2.15800 - H 23.37600 18.44500 2.94700 - H 24.02300 17.18700 2.40900 - O 30.75300 28.08800 27.09200 - H 29.82800 28.14800 27.32900 - H 30.75500 27.65400 26.23900 - O 19.34000 26.21800 11.18100 - H 18.72900 26.61000 11.80500 - H 19.73200 25.48600 11.65700 - O 27.43300 7.58000 13.37600 - H 28.15600 7.20900 12.87000 - H 27.77300 8.41300 13.70500 - O 16.90600 14.68900 27.85100 - H 17.07700 15.59700 28.10000 - H 16.79700 14.71800 26.90000 - O 24.01600 26.24400 6.77900 - H 23.45500 25.53500 6.46500 - H 24.17600 26.78400 6.00400 - O 0.73400 27.80200 22.88500 - H 0.42600 27.25200 23.60500 - H 0.59700 28.69800 23.19200 - O 17.46000 2.75200 8.17300 - H 16.84500 3.41900 8.47700 - H 18.29700 3.00100 8.56600 - O 2.34200 15.75700 14.00400 - H 3.20500 15.52300 14.34600 - H 2.12800 16.58300 14.43900 - O 13.03100 24.50900 16.89600 - H 13.55100 25.16400 17.36200 - H 12.76500 24.94600 16.08700 - O 30.53900 8.48600 11.19000 - H 31.42200 8.41400 11.55100 - H 30.09800 7.68600 11.47400 - O 2.80400 6.48000 5.62300 - H 3.66800 6.59200 5.22600 - H 2.84800 5.62700 6.05500 - O 13.79000 26.53100 9.78400 - H 14.09700 26.85500 8.93800 - H 14.42600 26.86700 10.41500 - O 0.76700 5.36100 11.82900 - H 1.52300 5.45000 12.40800 - H 0.26700 4.63200 12.19600 - O 3.80000 0.03400 29.88000 - H 2.86600 0.22000 29.77900 - H 4.05000 0.49400 30.68200 - O 16.39600 27.00800 10.86900 - H 16.42500 26.39800 11.60600 - H 17.12600 27.60700 11.02500 - O 9.90100 26.75100 21.14800 - H 10.15400 26.43800 20.28000 - H 9.47300 27.59100 20.98500 - O 23.42000 0.39600 29.87600 - H 23.09600 1.03300 30.51300 - H 23.40200 0.86300 29.04000 - O 17.03700 5.99900 26.62900 - H 16.78600 6.68900 27.24400 - H 16.49900 5.24800 26.87900 - O 4.28500 22.05900 14.22500 - H 5.05100 22.61000 14.06600 - H 4.64800 21.22900 14.53500 - O 4.07700 17.24100 20.81500 - H 3.32000 17.45700 20.27000 - H 3.70000 16.86100 21.60800 - O 28.86100 13.79000 5.86100 - H 28.65400 13.02700 5.32200 - H 29.81200 13.87600 5.80000 - O 27.61600 10.36000 19.58500 - H 26.94300 10.30000 20.26300 - H 27.12400 10.42000 18.76600 - O 21.63700 1.87800 25.41300 - H 21.57600 2.82000 25.56900 - H 20.75200 1.62000 25.15600 - O 17.84200 15.17800 1.80300 - H 17.40900 14.51800 1.26200 - H 18.72000 14.82800 1.95200 - O 29.61600 22.71500 18.02000 - H 29.70000 21.89600 17.53100 - H 28.86400 22.57400 18.59600 - O 22.86700 23.95600 4.83700 - H 23.44900 23.66000 4.13600 - H 22.15400 24.40400 4.38300 - O 14.99900 0.52100 0.80300 - H 15.54000 1.05900 0.22500 - H 15.02900 0.97100 1.64700 - O 27.76200 27.78600 25.68500 - H 27.60700 28.52700 25.09900 - H 27.34900 28.04200 26.51000 - O 16.49700 19.89000 1.78200 - H 16.22800 19.92700 0.86400 - H 17.45100 19.95500 1.75500 - O 1.52200 21.69600 17.66300 - H 1.38900 21.72000 16.71600 - H 2.08200 20.93300 17.80700 - O 16.25000 3.18900 18.87900 - H 15.53700 3.65400 19.31600 - H 17.02100 3.37500 19.41600 - O 7.11200 25.51100 23.31800 - H 7.31300 24.58100 23.21100 - H 7.58800 25.94200 22.60800 - O 26.14300 25.84500 13.17800 - H 25.20400 25.67500 13.10600 - H 26.48900 25.08300 13.64300 - O 13.00500 5.82400 4.99500 - H 13.44600 6.47200 4.44500 - H 12.96900 6.23100 5.86000 - O 3.08600 10.03000 10.76700 - H 3.40200 9.17000 11.04400 - H 3.86300 10.47200 10.42500 - O 26.52600 4.69700 28.46400 - H 26.38800 4.20200 27.65700 - H 26.23200 5.58300 28.25500 - O 23.32600 26.43100 17.50500 - H 23.94600 26.27900 18.21700 - H 23.87300 26.67500 16.75800 - O 13.25000 1.24500 23.51400 - H 13.84900 0.50500 23.41500 - H 12.38200 0.84600 23.56700 - O 8.48100 4.20400 29.19800 - H 7.59900 3.83500 29.23300 - H 8.94300 3.79300 29.92900 - O 16.68000 8.29900 28.43500 - H 17.52000 8.47900 28.01300 - H 16.02500 8.57000 27.79100 - O 26.85500 1.26100 17.31300 - H 27.15800 1.57100 16.45900 - H 25.94300 1.00900 17.16600 - O 5.39600 3.80800 18.91500 - H 5.97200 3.68100 18.16100 - H 4.96500 2.96100 19.03200 - O 2.12700 3.72300 8.65100 - H 2.65500 3.83100 7.86000 - H 2.26100 2.81000 8.90500 - O 18.55700 26.05900 15.66000 - H 18.89700 25.57400 14.90800 - H 19.32800 26.24300 16.19600 - O 6.32300 21.65900 10.13200 - H 5.91400 21.05300 9.51500 - H 5.60500 21.94800 10.69500 - O 0.54700 11.67600 23.13100 - H 1.48000 11.83600 23.27200 - H 0.32400 12.21300 22.37100 - O 5.34000 25.68500 29.54700 - H 4.96200 26.56200 29.60900 - H 6.24200 25.79100 29.84900 - O 30.46200 28.05100 20.45000 - H 30.80200 27.62100 19.66500 - H 30.85800 27.57100 21.17700 - O 6.22300 21.70200 19.48400 - H 6.04200 22.20400 18.69000 - H 5.36800 21.37100 19.75900 - O 11.78000 5.30700 23.68300 - H 12.44400 4.72400 23.31500 - H 11.23800 5.55600 22.93400 - O 21.38300 26.89700 14.22900 - H 21.01100 26.11700 13.81700 - H 22.29900 26.90000 13.95200 - O 11.50100 25.64100 1.94400 - H 11.51800 25.85600 2.87600 - H 11.48400 26.49100 1.50300 - O 22.98100 19.76300 30.21200 - H 22.95400 19.46400 29.30300 - H 23.20200 18.98000 30.71600 - O 30.01700 3.69300 12.99200 - H 29.56800 4.11900 13.72200 - H 29.31800 3.47000 12.37700 - O 20.42300 0.37000 23.17200 - H 20.14600 -0.22000 23.87300 - H 19.84400 1.12700 23.25300 - O 0.34000 8.13200 7.71500 - H 0.20300 7.20300 7.90000 - H 1.28300 8.26000 7.81200 - O 11.82500 4.77200 26.42900 - H 10.99900 5.20700 26.64100 - H 11.91900 4.88200 25.48300 - O 20.37100 27.82700 5.74300 - H 19.48800 27.46100 5.79400 - H 20.86700 27.34800 6.40700 - O 4.63800 0.34300 17.22800 - H 4.05400 1.07700 17.03800 - H 4.86100 0.44700 18.15300 - O 0.18600 6.48200 4.48600 - H -0.20800 5.99300 5.20800 - H 1.10800 6.56800 4.73100 - O 17.24100 23.02100 15.62400 - H 17.68800 22.18100 15.51600 - H 17.74600 23.63100 15.08600 - O 17.93400 23.54900 25.57100 - H 17.68200 23.38800 26.48100 - H 18.51300 22.81900 25.35100 - O 17.26600 13.42500 30.28100 - H 17.61300 12.53300 30.29300 - H 17.38900 13.71700 29.37700 - O 29.01700 23.49500 22.57500 - H 29.80000 23.09400 22.19800 - H 28.29100 22.97900 22.22500 - O 27.77600 10.76500 0.99000 - H 28.67100 11.05300 1.16800 - H 27.28100 11.57600 0.88000 - O 20.88700 20.06200 1.36400 - H 21.77100 20.21800 1.03100 - H 20.54400 20.93600 1.55000 - O 2.65500 12.14300 26.85300 - H 2.35300 11.40500 26.32500 - H 2.32200 12.91600 26.39700 - O 27.87200 8.14300 8.48000 - H 27.39200 7.97300 7.66900 - H 27.98600 7.28000 8.87600 - O 30.16900 11.72300 19.70600 - H 30.49600 12.16900 18.92400 - H 29.29000 11.43200 19.46500 - O 3.60400 16.82100 29.11900 - H 4.38800 16.44600 29.52000 - H 2.90000 16.22000 29.36500 - O 16.08000 22.94300 8.35400 - H 16.35300 22.38200 9.08000 - H 16.53600 23.77000 8.50600 - O 2.42800 22.53400 27.08400 - H 2.79500 22.67200 27.95700 - H 2.57600 23.36300 26.62800 - O 24.15700 1.92400 24.11300 - H 23.34600 1.67300 24.55600 - H 23.89400 2.61700 23.50700 - O 16.35400 4.57700 14.04100 - H 15.86100 3.76600 14.17000 - H 17.20300 4.40700 14.44900 - O 5.81600 25.82200 3.02400 - H 5.06400 26.39800 3.16300 - H 5.43200 24.95900 2.86900 - O 7.50500 3.88200 16.95700 - H 7.23000 4.03900 16.05400 - H 8.02800 4.65100 17.18500 - O 9.31500 1.17800 6.55100 - H 9.19700 1.52400 7.43600 - H 8.54100 0.63600 6.40100 - O 7.08700 25.07700 15.64700 - H 7.88800 25.00400 15.12700 - H 7.14600 25.94000 16.05500 - O 11.95400 22.59200 21.00900 - H 12.44600 22.32400 20.23300 - H 12.44100 23.34000 21.35600 - O 21.80600 24.21100 29.22200 - H 21.35000 25.05200 29.22500 - H 21.58900 23.82400 28.37400 - O 4.25500 23.34900 2.63500 - H 4.14400 22.91400 3.48100 - H 3.41500 23.77800 2.47300 - O 7.31700 24.75500 19.56700 - H 6.89300 24.48700 18.75100 - H 8.05900 24.15800 19.65800 - O 15.69500 24.25100 2.92400 - H 15.42500 23.33500 2.98800 - H 16.61100 24.21100 2.64700 - O 3.60600 3.87000 6.34900 - H 4.36900 3.34800 6.59800 - H 3.52700 3.74200 5.40400 - O 13.46600 6.39600 14.35400 - H 13.43700 5.63100 14.93000 - H 12.54900 6.57500 14.14700 - O 13.47900 3.42300 6.29200 - H 12.93600 2.81000 5.79700 - H 13.52700 4.20200 5.73800 - O 24.34300 24.49100 9.56200 - H 23.89900 25.28100 9.86900 - H 23.78100 23.77300 9.85200 - O 13.00400 6.91000 7.66200 - H 12.12700 7.27800 7.77000 - H 13.27000 6.66100 8.54800 - O 13.40300 26.99900 13.97400 - H 13.44300 27.80400 13.45800 - H 14.30300 26.85700 14.26800 - O 5.61400 20.06200 25.54700 - H 6.23200 19.95300 24.82500 - H 5.51300 19.18200 25.91000 - O 2.08500 1.16200 26.00700 - H 1.35500 0.66400 26.37400 - H 2.59700 0.51500 25.52200 - O 2.46600 5.06300 17.74600 - H 1.74000 4.88600 18.34400 - H 3.16600 5.39400 18.30800 - O 29.26500 13.01400 15.00900 - H 29.57400 13.89400 15.22300 - H 28.73100 12.75800 15.76100 - O 27.92700 16.54700 6.13600 - H 28.67000 16.98100 5.71700 - H 28.15600 15.61700 6.12400 - O 10.02300 20.41300 5.71900 - H 9.07100 20.38000 5.80600 - H 10.19700 20.05800 4.84700 - O 5.89800 19.76000 2.96400 - H 6.13800 19.04600 3.55400 - H 5.69800 19.32700 2.13400 - O 21.60000 4.44900 26.64000 - H 20.73100 4.40500 27.03900 - H 21.58800 5.25800 26.12900 - O 14.72700 4.50900 27.04000 - H 14.56500 3.68000 26.59100 - H 13.97000 5.05300 26.81900 - O 30.20500 16.73600 19.52700 - H 30.30400 16.87500 18.58500 - H 29.28000 16.91100 19.69900 - O 22.48200 9.51800 23.77200 - H 22.96400 9.30700 22.97200 - H 22.00600 10.32100 23.56000 - O 25.54400 26.71100 0.33200 - H 25.01600 27.50900 0.29400 - H 25.17800 26.15000 -0.35200 - O 26.18800 10.68800 17.22700 - H 26.60000 11.55100 17.26200 - H 26.05400 10.52400 16.29400 - O 30.62000 26.08000 24.61200 - H 29.72100 25.76800 24.50900 - H 30.89800 25.73300 25.46000 - O 30.60100 23.26500 10.86000 - H 30.13400 23.65500 10.12000 - H 31.32400 23.86900 11.03200 - O 30.09500 24.48700 15.78000 - H 29.80000 24.22200 16.65100 - H 30.95900 24.08600 15.68700 - O 18.49700 11.32600 29.36000 - H 18.84900 11.97800 28.75500 - H 18.88200 10.49800 29.07100 - O 30.15800 14.61800 21.23900 - H 30.16400 15.31400 20.58200 - H 31.05000 14.27200 21.22800 - O 22.45700 10.31600 3.02200 - H 22.26100 9.55300 3.56500 - H 23.40200 10.43900 3.11300 - O 30.41700 21.27600 13.16500 - H 30.39100 20.44900 12.68200 - H 30.51200 21.94600 12.48800 - O 29.17900 21.92900 6.23400 - H 28.35200 21.73600 6.67500 - H 28.99600 22.71000 5.71200 - O 21.13200 11.87100 23.82300 - H 21.26300 12.62000 23.24100 - H 20.87700 12.26000 24.66000 - O 29.16600 24.02800 8.41400 - H 28.30400 24.43800 8.34900 - H 29.50300 24.03400 7.51800 - O 16.02500 4.17500 22.99600 - H 16.03900 4.96100 22.45000 - H 16.36600 4.46500 23.84200 - O 25.70900 11.17400 4.44900 - H 25.20500 11.59200 5.14700 - H 26.25200 11.87600 4.09200 - O 6.77300 8.03200 17.26900 - H 7.30700 8.36900 16.55000 - H 7.34500 7.41300 17.72300 - O 29.74800 4.17700 22.69200 - H 30.12500 4.98600 22.34600 - H 28.82900 4.39000 22.85100 - O 13.30000 26.56200 26.31900 - H 13.48300 27.48000 26.52000 - H 13.60500 26.08300 27.08900 - O 19.51300 3.87800 9.31300 - H 19.48300 4.57600 9.96800 - H 20.33000 3.41400 9.49400 - O 6.84000 24.30700 11.48600 - H 6.41000 24.08200 12.31100 - H 7.59900 23.72500 11.44500 - O 15.68300 0.82900 8.73300 - H 16.39300 1.35700 8.36800 - H 16.05800 0.43600 9.52100 - O 28.86500 10.11200 13.65200 - H 29.01100 10.24100 12.71500 - H 28.24300 10.79700 13.89500 - O 27.18100 2.02300 14.45900 - H 26.27700 2.23500 14.69300 - H 27.59500 2.87200 14.30600 - O 27.06900 12.10800 7.29000 - H 27.64900 12.58300 6.69400 - H 27.43200 12.27300 8.16000 - O 28.59600 24.90800 28.14800 - H 29.41900 25.27600 27.82700 - H 28.83000 24.48000 28.97200 - O 9.61400 13.75600 0.71900 - H 9.76000 13.08100 0.05600 - H 10.09500 13.44500 1.48600 - O 23.76000 6.82800 2.25700 - H 24.42000 7.48900 2.04500 - H 23.37500 7.12900 3.07900 - O 4.90100 6.47800 15.39700 - H 4.55400 7.34700 15.19800 - H 5.23200 6.55200 16.29200 - O 29.58300 6.87400 21.98500 - H 28.82700 6.76100 21.40800 - H 29.38700 7.66700 22.48300 - O 29.59700 10.04200 22.59900 - H 30.44400 10.48600 22.64900 - H 29.02600 10.66600 22.15000 - O 21.58700 9.85700 26.54400 - H 21.91300 10.72400 26.78600 - H 21.96900 9.69000 25.68200 - O 13.61400 24.40700 12.51800 - H 14.13100 25.21200 12.47900 - H 13.79700 24.04700 13.38500 - O 27.27300 5.14400 5.90900 - H 26.94900 6.03300 5.76500 - H 26.87200 4.62700 5.21000 - O 30.60700 25.28100 1.09800 - H 30.07700 26.05700 0.91500 - H 30.02900 24.54400 0.90200 - O 27.64900 22.69400 20.22500 - H 26.74900 22.95600 20.02900 - H 27.56400 22.06400 20.94000 - O 2.12500 25.02900 2.16500 - H 2.41400 25.68700 1.53200 - H 1.16900 25.07100 2.13300 - O 29.13700 27.25600 15.21000 - H 29.10900 26.37300 15.58000 - H 30.06900 27.47300 15.17900 - O 26.59900 25.46100 8.38000 - H 26.00500 25.26000 9.10300 - H 26.05600 25.39000 7.59600 - O 17.14000 1.52400 29.07400 - H 17.66000 1.15700 28.35900 - H 17.77400 1.68700 29.77200 - O 11.89900 12.23600 1.89200 - H 11.58100 11.59600 1.25500 - H 12.80000 12.41500 1.62300 - O 27.30800 20.80400 0.58300 - H 26.52700 21.35600 0.61400 - H 27.60900 20.76400 1.49100 - O 28.78700 9.06900 29.34100 - H 28.20900 9.09400 28.57900 - H 28.30900 9.54500 30.02000 - O 10.64500 20.90500 2.88100 - H 9.81200 21.28100 3.16500 - H 11.05700 21.59800 2.36400 - O 24.84700 9.37800 29.76900 - H 25.30600 10.12400 29.38200 - H 25.09500 9.39700 30.69300 - O 12.35500 3.38000 10.57500 - H 11.62200 3.79400 10.12000 - H 12.61600 2.65800 10.00300 - O 12.45200 0.11100 1.09000 - H 12.19400 0.44600 0.23200 - H 13.40800 0.08700 1.06100 - O 10.52300 18.43700 7.55100 - H 9.80900 17.80000 7.49900 - H 10.33000 19.06900 6.85900 - O 6.63400 27.36400 20.32000 - H 6.82100 26.44000 20.15700 - H 7.47600 27.80400 20.20200 - O 26.02900 1.56200 2.08200 - H 26.53500 1.87500 1.33200 - H 25.12100 1.56900 1.77900 - O 11.52500 26.45100 4.67600 - H 10.74300 26.49300 5.22600 - H 12.09100 27.14700 5.01000 - O 18.57100 0.81800 10.79600 - H 18.86200 0.80100 11.70700 - H 19.25600 1.30200 10.33400 - O 29.19500 19.16100 6.29300 - H 29.39100 20.08200 6.11800 - H 28.24600 19.09300 6.18400 - O 8.03100 6.09600 25.43700 - H 8.03700 5.68300 24.57400 - H 7.12700 6.01000 25.73800 - O 16.02500 21.94300 17.82700 - H 15.58900 21.27700 17.29700 - H 16.45900 22.51100 17.19000 - O 7.82300 22.99800 28.86600 - H 7.52900 23.83100 29.23400 - H 8.71800 22.89600 29.18900 - O 6.83500 1.17300 14.15000 - H 7.33500 0.46800 13.73800 - H 6.78400 0.92200 15.07200 - O 5.39200 23.16300 6.64200 - H 5.05600 22.53400 6.00400 - H 4.90200 22.97600 7.44300 - O 29.69100 2.62700 4.02700 - H 30.09000 3.21900 3.38900 - H 29.66900 3.13000 4.84100 - O 6.69400 14.14100 1.45800 - H 6.64700 14.80800 2.14200 - H 7.57000 14.24000 1.08600 - O 7.35000 11.61900 29.72600 - H 6.53600 12.04800 29.46100 - H 7.99100 11.89600 29.07200 - O 15.18000 4.56400 8.36200 - H 14.86800 5.09300 7.62800 - H 14.88500 5.03700 9.14100 - O 22.12800 26.08600 26.88500 - H 22.30600 25.55600 26.10900 - H 21.56000 26.78900 26.57000 - O 23.96500 13.18200 5.72500 - H 23.54700 13.92900 6.15300 - H 23.59700 12.41600 6.16600 - O 18.85600 2.45100 24.07500 - H 17.93400 2.23700 23.93000 - H 18.83800 3.29500 24.52500 - O 25.21300 12.46100 24.91300 - H 26.08700 12.85200 24.91000 - H 24.61700 13.20500 24.82700 - O 10.37000 5.48300 4.07100 - H 10.12800 4.56200 4.16700 - H 11.24100 5.54400 4.46300 - O 27.72400 5.73000 9.90900 - H 26.77200 5.81300 9.85100 - H 27.89600 4.80800 9.72000 - O 26.32000 7.76700 23.34500 - H 26.23000 8.70700 23.18800 - H 25.63600 7.56400 23.98200 - O 2.46700 16.44700 23.35000 - H 1.58400 16.16100 23.58400 - H 3.04000 15.76100 23.69100 - O 8.25400 1.54100 17.94800 - H 7.84000 2.38900 17.78400 - H 8.40300 1.52700 18.89400 - O 12.30800 22.88300 1.97300 - H 12.51200 22.66600 2.88300 - H 12.22200 23.83700 1.96900 - O 23.08600 4.92500 13.30700 - H 22.22500 4.65000 12.99100 - H 22.92300 5.75400 13.75600 - O 30.68900 1.43300 6.55600 - H 30.39600 1.16200 5.68600 - H 31.64400 1.41800 6.50400 - O 16.54700 25.38500 13.26200 - H 17.45500 25.17100 13.47700 - H 16.10300 25.42200 14.10900 - O 13.68500 3.99000 20.02800 - H 13.41500 3.09200 19.83900 - H 13.54600 4.09000 20.97000 - O 8.14500 0.51700 27.10300 - H 7.25600 0.62700 27.44000 - H 8.10200 0.84000 26.20300 - O 28.32000 3.20400 10.95800 - H 28.81700 2.91300 10.19400 - H 27.46100 2.79400 10.85600 - O 27.39800 4.91400 14.27700 - H 26.92800 5.56600 13.75800 - H 26.71000 4.43600 14.74000 - O 1.24200 22.21500 6.04600 - H 1.29900 21.62800 6.80000 - H 0.31300 22.21500 5.81200 - O 28.03300 25.78900 4.05800 - H 27.45300 25.51200 3.34900 - H 27.95800 26.74300 4.06900 - O 29.35500 1.47200 22.37200 - H 29.59600 2.38400 22.21100 - H 29.54100 1.02600 21.54600 - O 6.23500 27.08400 10.71700 - H 5.78900 26.25700 10.89900 - H 6.65200 26.94900 9.86600 - O 17.03100 24.69600 23.28000 - H 17.40900 24.36000 24.09300 - H 17.43900 24.17100 22.59200 - O 28.41300 11.04700 9.76400 - H 27.52300 10.98600 10.11100 - H 28.65400 11.96600 9.88400 - O 26.16900 11.56900 10.79100 - H 25.76200 12.40800 11.00300 - H 25.97700 11.01200 11.54500 - O 26.15100 25.08600 26.84300 - H 27.03800 25.13900 27.19900 - H 25.63000 25.65000 27.41400 - O 18.36800 19.59700 28.03200 - H 18.96600 19.26000 27.36600 - H 17.92000 18.82100 28.36700 - O 2.35300 3.99100 25.97600 - H 2.02300 3.10300 25.84000 - H 1.68600 4.41400 26.51600 - O 8.21700 27.50800 12.78400 - H 8.88500 27.98400 12.29000 - H 7.52700 27.33000 12.14400 - O 28.36900 19.45800 26.14900 - H 27.83700 20.24600 26.04300 - H 29.13700 19.61200 25.59900 - O 12.58700 18.10800 0.09000 - H 13.21700 18.00500 -0.62400 - H 11.75900 17.79500 -0.27500 - O 8.96400 9.37600 28.76000 - H 8.29700 9.99800 29.05100 - H 8.48400 8.74500 28.22400 - O 6.58500 8.45900 2.42900 - H 6.48400 9.00300 1.64800 - H 7.45700 8.07400 2.34200 - O 4.00100 3.73800 10.57100 - H 3.18200 4.23000 10.51300 - H 3.97000 3.13200 9.83100 - O 30.39200 8.84900 3.23900 - H 31.15900 9.22800 2.80900 - H 30.75500 8.24600 3.88700 - O 5.31200 14.75900 29.68400 - H 5.89300 14.54400 30.41400 - H 4.85400 13.94000 29.49300 - O 27.61200 23.69900 14.57300 - H 28.43200 24.15200 14.77000 - H 27.77900 22.78700 14.81300 - O 14.59900 7.73900 30.24900 - H 15.16500 7.89300 29.49200 - H 13.81200 7.33700 29.88300 - O 27.45400 12.80700 13.13500 - H 27.59200 13.29100 12.32100 - H 28.23900 12.98100 13.65300 - O 18.08700 21.40200 30.13500 - H 18.73200 20.99400 29.55800 - H 17.33500 20.81100 30.11100 - O 22.98300 26.95700 10.56700 - H 22.19200 26.98500 10.02900 - H 23.57200 27.59200 10.15900 - O 25.43700 9.36500 12.28100 - H 24.52100 9.09100 12.23700 - H 25.92100 8.55500 12.44300 - O 9.20800 25.45500 14.08900 - H 9.89100 25.67400 14.72300 - H 8.92800 26.29900 13.73700 - O 0.98900 25.86100 9.05300 - H 0.56000 25.68800 8.21500 - H 1.85200 26.19900 8.81400 - O 9.94000 2.49200 13.03200 - H 9.21200 2.94300 12.60400 - H 9.80900 2.66000 13.96500 - O 20.40100 11.03900 1.50200 - H 21.16000 10.85500 2.05500 - H 19.66200 10.65600 1.97500 - O 24.30200 15.53400 3.13500 - H 23.37900 15.27900 3.13300 - H 24.76900 14.73800 3.39100 - O 15.95400 27.38500 15.28500 - H 16.85300 27.06100 15.24000 - H 15.90500 27.83900 16.12600 - O 14.59000 0.61100 27.80600 - H 15.22800 0.03500 28.22800 - H 15.08800 1.39700 27.58400 - O 19.26900 13.08300 27.47000 - H 18.45500 13.55800 27.29900 - H 19.96100 13.70800 27.25400 - O 2.31200 20.11000 0.35900 - H 1.57600 20.00500 0.96200 - H 2.09800 20.89300 -0.14700 - O 7.56900 16.25300 28.48300 - H 6.80700 15.68400 28.58500 - H 7.33600 16.83700 27.76100 - O 24.83800 5.05200 4.34000 - H 25.44000 4.62500 3.73000 - H 24.50400 5.80800 3.85700 - O 0.97400 22.78700 0.39400 - H 0.12100 23.11000 0.10300 - H 0.96500 22.91000 1.34300 - O 0.98300 27.07200 18.29500 - H 1.86500 26.70800 18.21800 - H 0.79100 27.42000 17.42400 - O 7.63200 25.37000 0.25900 - H 7.65100 25.31400 1.21400 - H 8.44900 24.95800 -0.02200 - O 9.97600 2.65900 4.15000 - H 10.81300 2.37100 3.78500 - H 9.88200 2.15700 4.95900 - O 15.00100 1.46400 3.37100 - H 15.25400 0.57700 3.62800 - H 15.45500 2.03200 3.99300 - O 18.58600 0.16400 13.44600 - H 18.57000 0.98300 13.94100 - H 18.98200 -0.46900 14.04600 - O 26.80500 17.03500 29.34400 - H 27.13100 17.92700 29.45700 - H 26.62700 16.96100 28.40700 - O 22.30500 25.08200 20.10500 - H 23.23300 25.13700 19.88000 - H 21.99100 25.98500 20.05200 - O 7.29300 5.53100 5.46300 - H 6.76400 5.28100 4.70500 - H 8.19800 5.45700 5.15900 - O 4.97000 9.54200 22.08800 - H 5.43000 10.05000 21.41900 - H 5.43400 8.70600 22.11600 - O 14.08600 24.76600 28.27000 - H 14.09600 25.09300 29.17000 - H 13.81100 23.85300 28.35000 - O 0.48200 13.50200 6.58900 - H 1.13500 12.80200 6.59800 - H 0.04500 13.43300 7.43800 - O 7.53500 3.51600 11.73800 - H 6.69800 3.59300 12.19700 - H 7.42500 2.75700 11.16600 - O 24.17200 15.20700 27.36700 - H 24.58400 16.06600 27.27200 - H 23.84400 15.00000 26.49200 - O 8.90500 13.72100 3.64000 - H 8.47200 14.36200 4.20300 - H 9.31600 13.10700 4.24800 - O 27.28700 3.43800 7.84500 - H 26.34000 3.31200 7.78200 - H 27.47700 4.14200 7.22600 - O 28.33800 12.59400 22.39700 - H 28.90000 13.25200 21.98800 - H 28.50600 12.68600 23.33500 - O 10.43400 23.65600 12.18100 - H 10.11000 22.83600 12.55300 - H 10.14700 24.32900 12.79900 - O 20.02200 13.89700 0.92700 - H 20.94400 13.76900 0.70300 - H 19.74000 13.04900 1.27100 - O 19.57700 20.01400 19.68200 - H 20.09200 20.74900 19.35000 - H 20.22700 19.35400 19.92100 - O 6.40000 9.29800 0.01200 - H 6.27400 8.81300 -0.80300 - H 6.58200 10.19500 -0.26800 - O 19.92200 27.40300 25.89700 - H 18.99600 27.16700 25.84800 - H 19.96300 28.07000 26.58300 - O 6.15700 3.05900 21.58700 - H 5.39300 2.67600 22.01600 - H 5.81800 3.41100 20.76400 - O 22.77000 15.36000 29.66200 - H 23.34300 15.36700 28.89500 - H 23.06700 14.61000 30.17700 - O 4.89800 20.54000 7.74700 - H 5.06300 19.62800 7.50500 - H 4.03200 20.73000 7.38700 - O 20.17200 19.92500 5.16900 - H 20.55900 20.72200 5.53300 - H 20.86300 19.55300 4.62100 - O 24.62000 27.57000 4.37900 - H 24.63300 26.80000 3.81100 - H 25.27300 28.15900 3.99900 - O 4.85700 11.62000 9.66900 - H 4.97200 11.79800 8.73600 - H 5.56500 12.10400 10.09400 - O 23.98800 22.56200 2.91300 - H 24.16200 22.90100 2.03500 - H 23.96100 21.61200 2.80300 - O 25.30800 22.67400 27.91400 - H 25.98500 22.45300 27.27500 - H 25.19600 23.62100 27.82700 - O 1.74400 15.51300 0.12900 - H 1.47300 14.72700 -0.34600 - H 2.27900 15.18500 0.85100 - O 0.89000 8.54700 21.46900 - H 0.09000 8.06200 21.67100 - H 1.55100 8.17000 22.04900 - O 25.60400 17.15700 4.86000 - H 25.16600 16.45200 4.38200 - H 26.24700 16.71000 5.41000 - O 22.97000 21.55300 27.07100 - H 23.82100 21.98900 27.11300 - H 22.37400 22.22400 26.73800 - O 3.19300 2.78600 16.38700 - H 2.86200 3.58800 16.79000 - H 2.70300 2.70900 15.56800 - O 27.47600 13.86800 25.40800 - H 28.09900 14.09500 26.09900 - H 27.17100 14.71100 25.07400 - O 18.64100 27.41100 3.20300 - H 18.25800 27.18900 4.05100 - H 18.56100 28.36400 3.14600 - O 12.53100 6.10500 29.12900 - H 12.23200 5.78900 28.27700 - H 12.88800 5.32900 29.56100 - O 3.68800 17.36300 8.55800 - H 4.18500 17.65000 7.79200 - H 3.99600 16.47200 8.72400 - O 7.27900 20.29400 6.00300 - H 6.56400 20.42900 6.62600 - H 7.05500 19.47700 5.55600 - O 26.33200 7.81900 6.31300 - H 25.96100 8.44100 6.93900 - H 26.58800 8.35700 5.56300 - O 30.17800 6.66500 29.61800 - H 30.10600 6.51100 28.67600 - H 29.76100 7.51600 29.75400 - O 14.38500 20.65200 5.60800 - H 14.58000 19.73500 5.80200 - H 15.16400 21.12800 5.89700 - O 30.24000 16.72200 4.29600 - H 30.95600 16.11300 4.47800 - H 29.64000 16.22600 3.73700 - O 11.98600 21.99600 6.71000 - H 12.69800 21.44200 6.39000 - H 11.18900 21.53300 6.45300 - O 23.58700 8.18200 21.54500 - H 23.54600 7.23300 21.42300 - H 23.87800 8.52000 20.69800 - O 7.62800 6.27600 12.44800 - H 7.00700 6.17900 11.72600 - H 7.41900 5.55600 13.04300 - O 29.87300 22.58000 26.48200 - H 30.47100 22.42900 25.75000 - H 29.26100 21.84500 26.44700 - O 10.15100 7.18000 11.51900 - H 10.58000 7.53100 12.30000 - H 9.30000 6.87100 11.83200 - O 3.28400 12.39400 12.47000 - H 3.37000 11.81500 13.22700 - H 3.67800 11.90400 11.74800 - O 30.25100 4.61100 6.37000 - H 29.39900 4.99700 6.57400 - H 30.64700 4.43800 7.22400 - O 7.22500 22.56400 23.44500 - H 8.14300 22.73100 23.22900 - H 7.10000 21.63400 23.25300 - O 31.13200 12.77700 17.51600 - H 31.54800 12.59700 16.67300 - H 31.70800 13.41600 17.93600 - O 16.81900 17.66900 29.51800 - H 17.09000 17.44400 30.40800 - H 16.22300 16.96400 29.26400 - O 2.36200 23.87600 13.39300 - H 3.23200 23.54600 13.61800 - H 2.43800 24.82700 13.47200 - O 9.50600 4.66800 10.24000 - H 8.85500 4.45000 10.90700 - H 9.97500 5.42100 10.59900 - O 28.27900 6.50200 19.15800 - H 27.40900 6.64700 19.53000 - H 28.33300 5.55400 19.04000 - O 17.51900 5.80800 30.14600 - H 17.68400 6.72000 30.38500 - H 18.03700 5.30000 30.77000 - O 27.78600 25.69800 20.12900 - H 28.23400 26.02500 19.34800 - H 28.06500 24.78500 20.20000 - O 6.58800 5.82000 7.93700 - H 6.85800 4.97300 8.29200 - H 6.78300 5.76100 7.00200 - O 27.75000 1.91200 24.53900 - H 28.28100 1.90400 23.74300 - H 27.47200 2.82300 24.63200 - O 29.89700 8.71200 19.14100 - H 29.08400 9.18400 19.32000 - H 29.61300 7.82800 18.90800 - O 5.03300 15.10200 12.05000 - H 4.49500 14.91800 11.28000 - H 5.80200 14.54200 11.94400 - O 5.54300 1.01000 27.97200 - H 4.91900 0.67200 28.61500 - H 5.30100 1.93000 27.86400 - O 1.32200 15.05300 18.35100 - H 0.65600 15.53900 17.86500 - H 2.15300 15.34100 17.97400 - O 5.44200 9.58100 7.16800 - H 5.67600 10.35600 6.65700 - H 5.91700 9.68600 7.99200 - O 13.84300 26.92800 20.88800 - H 14.45100 27.66000 20.99000 - H 12.99000 27.34100 20.75800 - O 5.75300 16.25300 2.82000 - H 5.80200 16.65600 3.68600 - H 5.17800 16.83200 2.31800 - O 24.82200 27.19000 25.45200 - H 24.21900 27.38000 24.73400 - H 24.32700 27.40200 26.24400 - O 7.96600 3.24700 8.48100 - H 7.51400 2.57800 8.99600 - H 8.49400 3.72500 9.12100 - O 29.83200 16.57500 9.96200 - H 30.70100 16.65300 9.56900 - H 29.25900 16.34100 9.23200 - O 26.32400 7.15400 27.43200 - H 26.39900 8.09800 27.56800 - H 25.60300 7.05800 26.80900 - O 12.00300 0.64900 6.49700 - H 11.05300 0.61400 6.39300 - H 12.13700 0.80300 7.43200 - O 3.55200 23.32500 16.41700 - H 2.82100 22.94300 16.90300 - H 3.68100 22.73400 15.67500 - O 1.59300 17.27400 2.29800 - H 1.38700 16.90000 1.44100 - H 1.35100 16.59000 2.92200 - O 3.33400 19.53900 4.75000 - H 3.97800 19.29600 4.08500 - H 3.50300 18.93800 5.47700 - O 4.46600 24.50100 20.32300 - H 4.36600 24.62000 19.37900 - H 5.41200 24.44400 20.45800 - O 10.08900 3.16000 0.83500 - H 10.97500 3.52400 0.84900 - H 10.06000 2.57400 1.59100 - O 7.15000 11.62800 2.74300 - H 7.58400 12.43500 3.02000 - H 6.46200 11.92000 2.14500 - O 24.98500 3.72200 19.58600 - H 24.49900 4.42000 20.02500 - H 25.00700 3.00800 20.22300 - O 16.62900 22.30300 5.75800 - H 17.37800 22.79400 5.42100 - H 16.36000 22.78300 6.54100 - O 17.66000 8.56800 0.52800 - H 17.00300 8.53600 -0.16700 - H 17.98600 9.46800 0.50800 - O 19.31700 20.56000 22.35600 - H 20.09700 20.08700 22.64700 - H 19.12700 20.19800 21.49100 - O 19.06900 2.62800 5.75500 - H 19.57700 1.84300 5.55200 - H 18.58800 2.40200 6.55200 - O 24.41300 10.53100 19.72300 - H 24.63600 10.46800 18.79500 - H 24.88800 11.30300 20.03200 - O 25.17800 9.68000 25.19800 - H 25.36100 10.60200 25.01700 - H 24.23800 9.58800 25.04200 - O 29.80700 16.50800 29.41500 - H 30.65700 16.84300 29.12700 - H 29.25500 17.28600 29.48900 - O 24.62200 5.85500 10.96600 - H 24.43900 6.77000 11.18000 - H 24.34700 5.36700 11.74200 - O 15.78100 1.92100 5.77500 - H 14.86500 2.02300 6.03200 - H 16.26600 2.46300 6.39800 - O 13.03000 22.29400 18.59300 - H 13.81800 21.84900 18.28000 - H 13.00100 23.11000 18.09300 - O 1.64600 2.51900 1.30300 - H 1.53800 2.56100 0.35300 - H 1.02700 3.16400 1.64400 - O 10.49900 25.37900 18.69700 - H 11.15300 25.19800 18.02200 - H 10.13900 24.52000 18.91800 - O 23.34400 19.91900 20.94200 - H 22.87100 19.09000 21.00700 - H 22.68100 20.55300 20.66900 - O 20.71300 21.73400 17.96200 - H 21.43400 22.36400 17.95200 - H 20.66900 21.40600 17.06400 - O 27.59600 25.18600 0.95500 - H 26.93400 25.86600 0.83200 - H 27.62300 24.72400 0.11700 - O 23.87900 13.59800 1.12100 - H 23.44800 12.86400 0.68100 - H 23.52600 13.58400 2.01000 - O 1.40200 18.10900 15.17100 - H 2.14300 18.36300 15.72200 - H 1.40400 18.74700 14.45800 - O 20.79800 7.37100 3.32000 - H 20.67700 8.14600 3.86800 - H 19.92600 6.98200 3.25900 - O 3.72500 27.58700 24.29400 - H 3.85000 27.02100 23.53200 - H 4.26300 27.18900 24.97900 - O 2.02000 6.66300 27.06900 - H 1.51700 7.43000 27.34300 - H 1.95800 6.05900 27.80800 - O 4.88200 25.98800 6.48600 - H 4.35700 25.75900 5.71900 - H 5.33100 25.17500 6.71900 - O 26.34400 12.88500 0.13200 - H 26.23600 12.47100 -0.72500 - H 25.45000 13.02800 0.44300 - O 21.89300 22.02200 20.84300 - H 22.45700 22.25000 21.58200 - H 21.51000 22.85500 20.56800 - O 4.76800 24.27400 9.65400 - H 4.27400 23.54800 10.03500 - H 5.61100 24.25300 10.10700 - O 23.42200 1.92700 1.50900 - H 23.29700 2.87400 1.44300 - H 22.74600 1.63800 2.12200 - O 22.93700 4.55900 0.83300 - H 23.52800 5.23000 1.17400 - H 22.97800 4.66400 -0.11800 - O 30.88000 4.23800 26.88700 - H 30.83800 3.69400 26.10000 - H 30.35700 5.01000 26.67200 - O 11.29800 26.24800 15.53100 - H 12.10100 26.59500 15.14400 - H 10.83200 27.02100 15.85000 - O 13.65700 4.17900 16.50900 - H 14.33300 4.11900 17.18400 - H 13.91000 3.52500 15.85800 - O 29.41500 6.32400 11.88500 - H 30.20200 5.80000 12.03400 - H 28.92100 5.83300 11.22800 - O 12.90300 27.99000 17.54200 - H 13.09800 27.06200 17.67200 - H 13.75300 28.39000 17.36000 - O 12.55100 1.22800 20.27300 - H 12.41300 0.97200 19.36100 - H 11.78100 1.75100 20.49400 - O 21.82900 19.50800 23.55400 - H 22.57400 20.10100 23.65000 - H 22.01300 19.02200 22.74900 - O 10.84900 8.75700 5.63300 - H 10.34900 9.34000 6.20400 - H 10.33300 7.95100 5.60200 - O 0.34000 6.74400 24.67300 - H -0.58100 6.98800 24.76500 - H 0.64400 6.61500 25.57200 - O 23.68100 2.94500 17.42700 - H 23.09000 2.23000 17.66100 - H 23.99700 3.27900 18.26600 - O 0.84000 25.62300 5.98100 - H 0.31100 24.91300 5.61700 - H 0.54100 26.40600 5.51900 - O 9.54300 10.29600 2.93300 - H 9.61500 9.54100 2.35000 - H 8.94900 10.89400 2.47900 - O 3.73000 4.70100 23.59700 - H 3.72500 3.76500 23.39900 - H 3.22900 4.77700 24.40900 - O 3.40000 18.98700 10.95700 - H 3.56100 18.63200 10.08300 - H 2.80400 19.72200 10.81100 - O 1.85800 9.56000 13.21000 - H 2.58000 9.34800 13.80100 - H 2.27300 10.02000 12.48000 - O 1.90100 9.48700 2.75000 - H 2.70500 9.78200 3.17700 - H 2.20200 8.93300 2.03000 - O 14.95700 27.02700 23.57900 - H 15.60000 26.38800 23.88800 - H 14.82400 26.80600 22.65800 - O 1.05600 14.47900 26.17800 - H 0.70600 14.62900 25.30000 - H 0.81900 15.26600 26.66900 - O 16.58900 0.64900 24.69700 - H 17.10000 -0.07300 25.06400 - H 15.89600 0.22100 24.19400 - O 17.55400 2.30700 21.23900 - H 18.45100 2.55800 21.01900 - H 17.31300 2.88800 21.96100 - O 30.05200 10.41400 6.97400 - H 30.64900 9.68400 6.80700 - H 29.69800 10.63700 6.11200 - O 26.72300 10.03100 27.48000 - H 26.33000 9.79800 26.63900 - H 26.45500 10.93800 27.62700 - O 10.38100 11.91200 29.23000 - H 11.25500 12.08100 28.87800 - H 10.23600 10.97900 29.07200 - O 18.25200 22.95800 21.59300 - H 18.53500 22.14600 22.01300 - H 18.62900 22.91800 20.71400 - O 0.62100 27.32500 11.47400 - H -0.22500 26.96900 11.74700 - H 0.92300 26.72700 10.79000 - O 3.80300 11.54300 0.25200 - H 3.70100 12.37800 0.70700 - H 3.33000 10.91400 0.79600 - O 24.95100 22.78500 7.65500 - H 25.25100 23.40800 6.99400 - H 24.90300 23.29700 8.46200 - O 1.21600 21.86200 14.98200 - H 0.45400 21.72000 14.41900 - H 1.79900 22.41400 14.46000 - O 12.49800 19.43100 3.95000 - H 11.86400 19.88400 3.39400 - H 12.93100 20.13000 4.44000 - O 25.26100 9.70600 2.03600 - H 26.01000 9.13500 1.86600 - H 25.48300 10.15500 2.85200 - O 21.25500 14.29300 25.81100 - H 21.22500 14.21900 24.85800 - H 21.53200 15.19500 25.97400 - O 5.10500 6.99600 4.02300 - H 5.16400 6.09100 3.71700 - H 5.75900 7.46700 3.50600 - O 17.50200 3.39400 11.47600 - H 17.13000 3.07200 12.29700 - H 17.87700 2.61700 11.06200 - O 28.26800 0.58000 3.51600 - H 27.55400 1.00300 3.04000 - H 28.85000 1.29900 3.76400 - O 30.53000 24.69500 19.87400 - H 30.24300 23.99800 19.28300 - H 30.78900 25.41000 19.29200 - O 30.62900 12.09600 11.92000 - H 30.93500 11.91800 11.03100 - H 31.17100 12.82600 12.21800 - O 0.92600 9.31100 28.02900 - H 0.53000 10.10900 28.38100 - H 0.97200 9.46400 27.08500 - O 2.03400 9.80000 17.58100 - H 1.78300 9.33100 16.78500 - H 2.95600 9.57700 17.71000 - O 25.09200 25.27900 19.30600 - H 25.87700 25.65000 19.70900 - H 25.42400 24.71700 18.60600 - O 19.54700 9.01800 28.33200 - H 20.18900 9.27100 27.66900 - H 19.95600 8.28800 28.79600 - O 21.02900 1.57300 12.77000 - H 20.73900 2.44300 13.04300 - H 20.34400 0.98300 13.08400 - O 28.22500 24.28400 24.92300 - H 28.49800 23.91700 24.08200 - H 28.93000 24.04900 25.52700 - O 8.56800 1.41500 20.72500 - H 9.32100 1.91800 21.03700 - H 7.81300 1.83400 21.13800 - O 14.77500 23.84000 14.82900 - H 14.38100 23.70000 15.69100 - H 15.59300 23.34500 14.85600 - O 14.27700 6.44200 2.28000 - H 13.73200 5.77800 1.85900 - H 14.63400 6.95500 1.55500 - O 0.90100 27.78000 15.59000 - H 1.66700 27.20900 15.53800 - H 1.11800 28.52400 15.02700 - O 12.98600 1.25700 12.64900 - H 12.12000 1.27200 13.05500 - H 12.94900 1.94000 11.98000 - O 7.58400 21.75700 12.67400 - H 7.13200 21.34900 13.41200 - H 7.12400 21.43000 11.90100 - O 25.28600 24.38100 22.98700 - H 25.03600 24.31300 22.06600 - H 25.49200 23.48300 23.24800 - O 19.66500 21.63400 25.27200 - H 19.77600 20.79500 25.71900 - H 19.97100 21.47200 24.38000 - O 30.87700 16.81500 16.82900 - H 30.42000 16.34400 16.13200 - H 31.52400 17.35200 16.37000 - O 10.66500 8.13600 9.00900 - H 9.76200 8.32900 8.75700 - H 10.60100 7.82700 9.91200 - O 23.25700 4.88200 28.55900 - H 22.74500 4.65600 27.78300 - H 24.08300 5.21800 28.21200 - O 18.88700 17.94000 1.73900 - H 19.16200 17.36000 1.02900 - H 19.37700 18.74900 1.59100 - O 19.66100 0.89200 28.48600 - H 19.74300 1.63700 29.08100 - H 20.07000 0.16500 28.95500 - O 23.11800 28.09400 20.70600 - H 22.60000 28.52700 20.02800 - H 24.00000 28.44900 20.59700 - O 1.28700 15.41300 4.76000 - H 1.60400 14.53200 4.56000 - H 1.18300 15.41900 5.71200 - O 25.62100 1.67600 21.69700 - H 26.56500 1.83500 21.66400 - H 25.42500 1.58900 22.62900 - O 3.67700 21.41400 20.15700 - H 3.70700 22.37000 20.16600 - H 2.78100 21.20500 19.89600 - O 9.95400 16.25300 30.12200 - H 9.78700 15.41600 30.55500 - H 9.15900 16.42400 29.61700 - O 23.68600 4.77100 8.91200 - H 24.06700 5.16600 9.69600 - H 23.10400 5.44600 8.56200 - O 18.07900 23.47100 1.66500 - H 18.69600 23.12200 2.30800 - H 18.11500 22.85200 0.93600 - O 13.58700 6.05000 10.11900 - H 13.22600 5.21300 10.40900 - H 14.10200 6.36000 10.86300 - O 21.49300 2.21600 10.23800 - H 21.64800 2.23600 11.18200 - H 22.36600 2.14200 9.85300 - O 2.89500 19.35700 17.74300 - H 3.84200 19.22600 17.77300 - H 2.55800 18.83600 18.47200 - O 15.52100 20.07500 29.88300 - H 14.94500 20.50500 29.25200 - H 15.74400 19.23900 29.47400 - O 4.71700 23.28300 24.19300 - H 5.63200 23.05300 24.03000 - H 4.57200 24.07200 23.67200 - O 2.66100 0.12000 21.06700 - H 2.28200 -0.20100 21.88600 - H 1.90900 0.25300 20.49100 - O 1.58000 9.85100 25.13800 - H 1.00400 10.41300 24.62000 - H 1.96000 9.24500 24.50200 - O 15.02500 6.46100 12.32900 - H 14.40200 6.58100 13.04600 - H 15.58200 5.73700 12.61400 - O 27.36500 4.05000 18.37700 - H 27.47600 3.23800 17.88300 - H 26.54300 3.93100 18.85200 - O 21.52000 6.96500 25.45700 - H 21.23400 7.06700 24.54900 - H 21.48000 7.84900 25.82100 - O 3.87200 7.56100 11.37700 - H 3.50400 6.86400 11.92000 - H 4.51100 7.11800 10.81900 - O 3.11900 26.27000 16.82700 - H 3.64500 27.05800 16.96000 - H 3.66400 25.70800 16.27600 - O 14.75900 25.69200 0.38000 - H 14.87300 26.63800 0.29200 - H 14.98600 25.50700 1.29100 - O 29.09400 25.56900 12.25400 - H 28.81500 25.94000 11.41700 - H 28.81400 24.65500 12.21700 - O 30.86100 4.53800 2.55300 - H 30.15900 4.90500 2.01500 - H 31.19000 5.28200 3.05700 - O 17.84400 26.90700 22.13900 - H 17.47000 26.14700 22.58600 - H 18.73400 26.97300 22.48500 - O 1.48800 7.18300 16.04400 - H 2.19000 7.33500 15.41100 - H 1.88700 6.62900 16.71500 - O 18.61200 26.16300 0.65200 - H 18.55900 26.72200 1.42800 - H 18.54600 25.27200 0.99500 - O 11.19800 21.54400 26.93300 - H 11.10500 20.67500 27.32400 - H 11.12800 21.39100 25.99100 - O 9.53600 0.80600 10.76400 - H 9.93900 1.38600 11.41000 - H 10.26700 0.50600 10.22300 - O 13.39000 22.28200 28.21400 - H 12.63400 22.30000 27.62700 - H 13.16600 21.62600 28.87400 - O 3.68700 22.08800 4.92000 - H 3.85600 21.17200 4.69800 - H 2.76500 22.10500 5.17900 - O 26.58400 13.40600 3.12100 - H 26.14800 13.34800 2.27100 - H 27.44800 13.76900 2.92400 - O 23.08400 25.33200 12.57400 - H 23.10500 25.97600 11.86600 - H 22.17500 25.03400 12.60000 - O 20.19100 27.16100 20.34000 - H 20.42800 27.56000 21.17800 - H 19.26900 26.92300 20.44100 - O 7.31500 1.49600 24.48300 - H 6.61500 2.12300 24.66100 - H 7.88800 1.94600 23.86200 - O 7.91000 24.43900 6.64600 - H 8.27400 24.31600 5.76900 - H 7.16800 23.83500 6.68400 - O 10.48800 0.46600 16.66700 - H 11.31300 0.61800 17.13000 - H 9.84300 0.98100 17.15200 - O 5.64100 16.76700 18.48000 - H 5.20200 16.88300 19.32300 - H 6.55900 16.61600 18.70700 - O 24.84100 22.48100 20.43400 - H 24.29200 22.88900 19.76400 - H 24.41500 21.64300 20.61400 - O 20.22200 4.25200 13.11400 - H 19.70900 4.46500 13.89400 - H 19.74000 4.65400 12.39200 - O 7.60300 26.69100 8.52900 - H 7.39400 26.26900 7.69500 - H 8.19200 26.07600 8.96700 - O 30.20900 19.15500 11.39200 - H 30.24400 19.93500 10.83900 - H 29.85100 18.47300 10.82400 - O 0.54800 22.20700 2.94200 - H 0.29400 21.31400 2.71200 - H 1.36200 22.10600 3.43500 - O 4.82200 12.31900 28.62700 - H 4.41100 11.98600 29.42500 - H 4.16000 12.19500 27.94700 - O 18.32800 6.81400 2.69700 - H 17.74100 6.08300 2.50400 - H 18.13600 7.46100 2.01800 - O 30.64000 20.89600 28.57900 - H 30.48700 21.72700 28.12900 - H 31.31200 20.46000 28.05500 - O 23.43500 0.38200 12.68300 - H 23.08200 -0.16200 11.98000 - H 22.72400 0.98600 12.89800 - O 16.39300 4.85900 2.85300 - H 15.81600 4.13400 2.61300 - H 15.81000 5.61400 2.92600 - O 3.46400 25.52600 22.60000 - H 2.59100 25.19100 22.39100 - H 3.94600 25.46600 21.77500 - O 12.43000 2.12000 2.80000 - H 12.16600 1.35800 2.28500 - H 13.33500 1.93800 3.05100 - O 28.92100 27.33900 18.17900 - H 29.61100 27.91900 18.50100 - H 28.41700 27.88200 17.57200 - O 29.36300 16.85600 25.09100 - H 28.97400 17.68500 25.36900 - H 28.69100 16.44700 24.54500 - O 29.98300 20.41100 22.35200 - H 29.08400 20.74000 22.35400 - H 30.10000 20.02900 23.22100 - O 29.61800 0.92500 12.22900 - H 30.17900 0.88600 11.45400 - H 29.83600 1.76000 12.64100 - O 15.23900 1.93500 14.20800 - H 14.42200 1.78300 13.73300 - H 15.67600 1.08400 14.21200 - O 3.92400 1.59100 8.83100 - H 3.63400 0.68900 8.97100 - H 4.20400 1.61300 7.91600 - O 22.90500 21.66000 6.09600 - H 23.58200 21.77800 6.76200 - H 22.91000 22.47900 5.60100 - O 1.81300 19.94500 27.23300 - H 2.11200 19.64100 26.37600 - H 2.14300 20.84100 27.29800 - O 16.11900 10.27300 8.18800 - H 15.51300 9.87900 7.56000 - H 16.56800 10.95600 7.69000 - O 25.81300 24.13300 16.99300 - H 26.71600 24.10700 16.67600 - H 25.28000 24.03500 16.20400 - O 0.25100 5.43000 9.06600 - H 0.30800 5.64400 9.99800 - H 0.92900 4.76700 8.93200 - O 29.87800 20.96300 9.13900 - H 29.89900 21.90100 8.95200 - H 29.18000 20.62200 8.57900 - O 13.89100 24.59900 21.96300 - H 14.49100 24.06400 21.44300 - H 13.88700 25.45000 21.52400 - O 1.43800 14.11500 12.10300 - H 2.18900 13.52400 12.05400 - H 1.73200 14.83100 12.66700 - O 30.39600 12.63300 2.31000 - H 29.99600 13.18100 1.63400 - H 31.12000 12.19300 1.86400 - O 7.56300 2.86100 2.92000 - H 8.37200 3.20100 3.30200 - H 7.82600 2.04800 2.48800 - O 5.63800 2.20400 6.52800 - H 6.35300 2.84000 6.51400 - H 5.94300 1.48800 5.97200 - O 7.15800 27.53600 16.63300 - H 7.89700 27.96000 17.06900 - H 6.38500 27.90700 17.05900 - O 20.83700 23.40200 26.95900 - H 20.65400 24.29700 26.67500 - H 20.40700 22.85000 26.30600 - O 25.78700 17.04700 26.30000 - H 25.90800 17.05400 25.35000 - H 25.76700 17.97100 26.54500 - O 24.84000 3.80500 15.19700 - H 24.21800 3.77500 14.47000 - H 24.31900 3.57900 15.96700 - O 28.10100 27.44000 10.00600 - H 27.56600 27.11700 9.28200 - H 28.32800 28.33600 9.75500 - O 4.48600 10.16500 3.55500 - H 4.96500 9.35000 3.40500 - H 5.15700 10.79100 3.82600 - O 0.75800 20.62500 20.36800 - H 0.15900 20.35600 21.06400 - H 0.34500 21.39700 19.98100 - O 9.11100 24.31900 3.53200 - H 8.76600 23.43400 3.41300 - H 10.05800 24.19900 3.60100 - O 4.36300 14.58800 9.20100 - H 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4.36300 14.58800 9.20100 + H 5.07400 14.12400 9.64300 + H 4.01900 13.95600 8.57000 + O 4.01100 4.31900 28.58100 + H 3.37600 4.77900 29.13000 + H 3.49700 3.98600 27.84600 + O 14.61800 14.93900 2.54100 + H 14.01700 15.66700 2.38600 + H 14.43300 14.32100 1.83300 + O 8.93800 25.29400 25.91200 + H 8.21200 25.59500 25.36600 + H 8.54700 25.15100 26.77300 + O 25.90500 10.96400 14.48400 + H 26.52500 11.52900 14.02200 + H 25.44400 10.49500 13.78800 + O 20.47200 24.79900 3.54900 + H 19.86700 25.52700 3.40900 + H 20.07700 24.29100 4.25700 + O 4.18100 18.13300 1.36800 + H 3.82100 18.59200 0.61000 + H 3.41800 17.91900 1.90400 + O 1.31600 19.07900 12.83600 + H 2.04700 18.96700 12.22800 + H 0.53500 18.96100 12.29500 + O 1.66000 18.12600 19.92200 + H 0.90400 17.58200 20.14200 + H 1.36700 19.02200 20.09100 + O 8.64900 23.09000 9.12400 + H 8.30700 23.23900 8.24200 + H 8.02400 22.48700 9.52500 + O 27.02400 21.15600 7.75400 + H 26.76600 20.45300 7.15700 + H 26.28100 21.76000 7.74600 + O 0.66300 2.89900 29.34600 + H 0.17400 3.24200 28.59900 + H 0.77000 1.96700 29.15500 + O 2.51400 7.58100 23.40000 + H 3.10300 6.90600 23.06400 + H 1.82800 7.09500 23.85700 &END COORD &KIND H BASIS_SET Ahlrichs-pTZV @@ -2933,8 +2939,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT rubredoxin_b3lyp - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY -&END GLOBAL diff --git a/benchmarks/QS_rubri/rubredoxin_gga.inp b/benchmarks/QS_rubri/rubredoxin_gga.inp index 87fbec039b..57ee5addac 100644 --- a/benchmarks/QS_rubri/rubredoxin_gga.inp +++ b/benchmarks/QS_rubri/rubredoxin_gga.inp @@ -1,75 +1,81 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT rubredoxin_GGA + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD QS &DFT + BASIS_SET_FILE_NAME EMSL_BASIS_SETS CHARGE 0 LSD MULTIPLICITY 6 - BASIS_SET_FILE_NAME EMSL_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL ! WFN_RESTART_FILE_NAME restart_gga.wfn &MGRID CUTOFF 300 &END MGRID &QS - METHOD GAPW - EPS_DEFAULT 1.0E-12 - EPS_PGF_ORB 1.0E-15 + EPS_DEFAULT 1.0E-12 + EPS_PGF_ORB 1.0E-15 + METHOD GAPW &END QS &SCF EPS_SCF 6.0E-8 MAX_SCF 60 SCF_GUESS RESTART &OT - PRECONDITIONER FULL_ALL - &END + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF - EPS_SCF 6.0E-8 - MAX_SCF 20 - &END + EPS_SCF 6.0E-8 + MAX_SCF 20 + &END OUTER_SCF &PRINT &RESTART - FILENAME =restart_gga.wfn - &END - &END + FILENAME =restart_gga.wfn + &END RESTART + &END PRINT &END SCF - &XC + &XC @IF 1 - &XC_FUNCTIONAL BLYP - &END + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL @ENDIF @IF 0 &XC_FUNCTIONAL - &LYP - SCALE_C 0.81 - &END - &BECKE88 - SCALE_X 0.72 - &END - &VWN - FUNCTIONAL_TYPE VWN5 - SCALE_C 0.19 - &END - &XALPHA - SCALE_X 0.08 - &END + &BECKE88 + SCALE_X 0.72 + &END BECKE88 + &LYP + SCALE_C 0.81 + &END LYP + &VWN + FUNCTIONAL_TYPE VWN5 + SCALE_C 0.19 + &END VWN + &XALPHA + SCALE_X 0.08 + &END XALPHA &END XC_FUNCTIONAL &HF + FRACTION 0.20 + TREAT_LSD_IN_CORE TRUE + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 6.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 13000 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-8 SCREEN_ON_INITIAL_P TRUE - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 6.0 - T_C_G_DATA t_c_g.dat - &END - &MEMORY - MAX_MEMORY 13000 - EPS_STORAGE_SCALING 0.1 - &END - FRACTION 0.20 - TREAT_LSD_IN_CORE TRUE - &END + &END SCREENING + &END HF @ENDIF &END XC &END DFT @@ -78,2831 +84,2831 @@ ABC 31.136 28.095 30.502 &END CELL &COORD - N 16.76600 17.20000 3.65500 - H 15.92000 17.34100 3.12100 - H 17.00300 18.09500 4.05700 - H 17.53600 16.90600 3.07100 - C 16.52500 16.26800 4.77100 - H 16.29600 15.27700 4.38000 - C 17.74300 16.18200 5.68100 - H 18.04800 17.20200 5.91300 - H 17.48400 15.67700 6.61100 - C 18.87300 15.39300 5.01800 - H 18.52800 14.37700 4.82800 - H 19.13800 15.86100 4.07000 - S 20.35700 15.30500 6.03100 - C 20.83200 17.02500 5.81600 - H 21.03900 17.23400 4.76700 - H 19.97900 17.62100 6.14200 - H 21.70400 17.28300 6.41700 - C 15.33900 16.76400 5.57700 - O 15.07000 17.95900 5.60100 - N 14.57900 15.86500 6.20400 - H 14.74400 14.86900 6.22100 - C 13.37600 16.16400 6.94400 - H 12.93100 17.08900 6.57700 - C 12.39500 14.98500 6.78500 - H 12.85700 14.06100 7.13100 - H 11.51100 15.16800 7.39500 - C 11.96400 14.79400 5.32500 - H 12.77600 14.35700 4.74400 - H 11.11600 14.10900 5.28900 - C 11.55800 16.13200 4.70400 - H 10.72100 16.53800 5.27300 - H 12.38000 16.84800 4.69200 - C 11.19600 15.92100 3.26300 - H 12.03300 15.47600 2.72500 - H 10.34400 15.24200 3.23600 - N 10.84600 17.18500 2.64200 - H 11.51900 17.93600 2.70900 - H 10.49300 17.04400 1.70600 - H 10.00700 17.45200 3.13800 - C 13.69500 16.42900 8.38900 - O 14.61300 15.84800 8.95300 - N 12.94300 17.35300 8.96000 - H 12.18200 17.72700 8.41000 - C 12.85100 17.50300 10.39200 - H 13.85300 17.46100 10.81900 - C 12.19000 18.83800 10.72200 - H 11.20000 18.86700 10.26500 - H 12.07400 18.91400 11.80300 - C 13.02800 20.01600 10.20800 - H 14.00400 20.01200 10.69300 - H 13.16800 19.93200 9.13100 - C 12.30200 21.32200 10.51700 - H 11.25400 21.22000 10.23500 - H 12.37200 21.52200 11.58600 - C 12.91900 22.48300 9.74500 - H 13.97100 22.57400 10.01300 - H 12.86900 22.25400 8.68000 - N 12.21300 23.74200 10.07200 - H 12.29000 23.95400 11.05600 - H 12.56200 24.51900 9.52900 - H 11.21900 23.63300 9.92900 - C 12.03800 16.35100 10.96400 - O 11.16100 15.79600 10.30400 - N 12.31300 16.03900 12.21200 - H 13.02000 16.58500 12.68400 - C 11.56500 15.08600 13.01400 - H 10.64800 14.79200 12.50300 - C 12.40700 13.84100 13.29600 - H 13.40900 14.13000 13.61000 - H 11.94400 13.30200 14.12200 - C 12.48900 12.90600 12.11400 - C 13.18200 13.28800 10.95100 - H 13.72100 14.22300 10.91300 - C 13.18200 12.44700 9.82700 - H 13.70800 12.74200 8.93100 - C 12.51500 11.20400 9.88600 - O 12.55200 10.36400 8.82600 - H 11.93600 9.62900 8.87600 - C 11.83800 10.81000 11.05800 - H 11.33800 9.85400 11.09700 - C 11.82500 11.66800 12.17100 - H 11.30600 11.37800 13.07300 - C 11.19900 15.77200 14.30700 - O 11.96800 16.57900 14.81300 - N 10.04400 15.45000 14.85300 - H 9.46600 14.75400 14.40400 - C 9.61300 15.98100 16.13400 - H 10.36600 16.66600 16.52400 - C 8.33200 16.78700 15.97700 - H 8.50200 17.58400 15.25400 - C 7.13300 15.95400 15.52000 - H 6.91200 15.17600 16.25100 - H 6.25200 16.58700 15.40700 - H 7.36300 15.48300 14.56400 - O 8.06100 17.37500 17.21000 - H 7.16900 17.72600 17.15300 - C 9.46200 14.85500 17.13400 - O 8.97000 13.77600 16.79800 - N 9.91900 15.11000 18.34500 - H 10.26500 16.04700 18.49100 - C 9.64300 14.33100 19.52700 - H 9.88600 13.28300 19.35300 - C 10.51600 14.89500 20.63000 - H 11.57100 14.82600 20.36600 - H 10.26000 15.94200 20.79500 - S 10.19900 14.00400 22.15200 - C 8.16700 14.48200 19.88600 - O 7.72300 15.56500 20.28100 - N 7.38100 13.42200 19.73600 - H 7.77700 12.52500 19.49400 - C 5.93200 13.50300 19.96300 - H 5.57800 14.43400 19.52100 - C 5.16600 12.35800 19.29300 - H 4.09900 12.54300 19.42200 - C 5.46500 12.29000 17.79200 - H 5.19300 13.23900 17.32900 - H 6.52400 12.10700 17.60800 - H 4.87900 11.49100 17.33800 - O 5.48000 11.12300 19.88900 - H 4.93200 10.45000 19.47800 - C 5.56600 13.56000 21.44200 - O 4.42300 13.84900 21.77900 - N 6.53400 13.34600 22.34000 - H 7.45400 13.11800 21.99300 - C 6.33600 13.47900 23.78200 - H 5.32700 13.14800 24.02400 - C 7.33100 12.57900 24.53200 - H 8.33500 12.74300 24.13900 - C 7.34400 12.87000 26.03600 - H 7.66600 13.89600 26.21600 - H 6.34600 12.74200 26.45300 - H 8.05800 12.21900 26.54000 - C 6.93100 11.11400 24.28700 - H 6.97300 10.89300 23.22100 - H 7.61100 10.43700 24.80600 - H 5.91000 10.94500 24.62800 - C 6.42300 14.93600 24.23100 - O 5.55900 15.37700 24.98600 - N 7.43500 15.69400 23.79000 - H 8.08900 15.27200 23.14600 - C 7.66500 17.05500 24.30200 - H 6.87800 17.28900 25.01900 - C 8.97700 17.12400 25.08400 - H 8.97300 18.03500 25.68300 - H 9.06500 16.25600 25.73700 - S 10.39000 17.20400 23.95600 - C 7.60000 18.17900 23.26300 - O 7.46900 19.34700 23.63900 - N 7.65900 17.85900 21.97000 - H 7.76300 16.89000 21.70500 - C 7.57200 18.82300 20.88100 - H 7.03400 18.36600 20.05000 - H 7.00900 19.69400 21.21700 - C 8.91500 19.32400 20.35800 - O 8.90600 20.12700 19.42500 - N 10.04900 18.90300 20.93800 - H 9.98800 18.28100 21.73200 - C 11.37900 19.18300 20.39600 - H 11.58300 20.24900 20.49300 - C 12.44000 18.38700 21.16900 - H 12.51500 18.76300 22.18900 - H 12.11300 17.34900 21.22600 - C 13.81200 18.39700 20.52000 - C 14.68000 19.49400 20.68500 - H 14.38200 20.34000 21.28600 - C 15.94500 19.48800 20.06400 - H 16.62000 20.31800 20.21900 - C 16.32300 18.39200 19.25400 - O 17.53800 18.32400 18.66000 - H 18.07800 19.07100 18.92800 - C 15.45100 17.30500 19.08000 - H 15.78400 16.48700 18.45800 - C 14.19800 17.30700 19.71600 - H 13.52300 16.47300 19.58900 - C 11.44200 18.80600 18.91700 - O 11.00800 17.72400 18.53000 - N 12.03800 19.67100 18.10000 - H 12.44500 20.51000 18.48800 - C 12.26100 19.39200 16.68700 - H 11.71800 18.49100 16.40200 - C 11.71300 20.53200 15.81400 - H 12.12800 21.47800 16.16000 - C 12.11500 20.32300 14.33900 - H 11.66200 19.40200 13.97200 - H 11.80500 21.18000 13.74000 - H 13.19800 20.25200 14.24700 - C 10.17500 20.55900 15.97000 - H 9.75700 19.59900 15.66600 - H 9.91700 20.70700 17.01800 - C 9.51200 21.68000 15.16900 - H 9.71000 21.55200 14.10400 - H 8.43500 21.65200 15.33200 - H 9.90500 22.63900 15.50500 - C 13.74200 19.12300 16.46500 - O 14.58700 19.98600 16.65300 - N 14.05100 17.93000 15.97800 - H 13.28300 17.31000 15.76800 - C 15.32700 17.67700 15.34700 - H 16.10400 18.13500 15.95900 - C 15.59300 16.18100 15.28100 - H 15.57000 15.77400 16.29200 - H 14.81100 15.70200 14.69200 - C 16.94900 15.92100 14.67300 - C 18.09800 16.18600 15.43900 - H 18.01000 16.52100 16.46200 - C 19.36900 16.05700 14.86700 - H 20.25900 16.24200 15.45100 - C 19.49000 15.68800 13.51700 - O 20.73100 15.58500 12.99800 - H 20.67600 15.25400 12.09800 - C 18.33900 15.41100 12.73900 - H 18.43500 15.10300 11.70800 - C 17.06500 15.53800 13.32200 - H 16.17300 15.36300 12.73800 - C 15.36800 18.30100 13.94800 - O 14.61600 17.92100 13.04400 - N 16.25900 19.26000 13.75900 - H 16.86800 19.45600 14.54100 - C 16.59000 19.88300 12.50300 - H 15.79700 19.64200 11.79500 - C 16.60900 21.40000 12.67700 - H 15.66800 21.71000 13.13300 - H 17.42500 21.68800 13.34000 - C 16.76700 22.11700 11.35100 - O 17.19100 21.57900 10.33400 - N 16.33700 23.35000 11.31900 - H 16.72400 23.88200 10.55300 - H 16.30400 23.76500 12.24000 - C 17.95000 19.35600 12.01300 - O 18.98600 19.68900 12.59700 - N 17.98400 18.59700 10.90700 - C 16.85000 18.20600 10.08900 - H 16.15400 19.02800 9.92500 - H 16.34600 17.35900 10.55500 - C 17.44500 17.80400 8.75300 - H 17.52700 18.69400 8.13000 - H 16.83400 17.04500 8.26500 - C 18.84700 17.29800 9.10000 - H 19.54500 17.53600 8.29800 - H 18.83100 16.22500 9.28900 - C 19.22500 18.04800 10.37700 - H 19.64200 17.35100 11.10400 - C 20.29500 19.09700 10.07400 - O 21.47500 18.79200 10.18600 - N 19.92000 20.32500 9.69900 - H 18.93900 20.56200 9.72300 - C 20.89100 21.39600 9.44600 - H 21.63800 21.04000 8.73600 - C 20.19500 22.63700 8.88500 - H 19.32300 22.88300 9.49100 - H 20.89900 23.46800 8.92400 - C 19.79300 22.42200 7.43500 - H 20.64600 21.97100 6.92800 - H 18.94100 21.74300 7.40300 - C 19.46200 23.70700 6.68100 - O 19.52500 24.80600 7.30600 - O 19.16800 23.56300 5.48200 - C 21.64800 21.85700 10.68700 - O 22.74100 22.39800 10.56800 - N 21.06100 21.67000 11.86300 - H 20.15700 21.22000 11.87900 - C 21.66100 22.04500 13.13600 - H 22.43500 22.79600 12.97900 - C 20.57100 22.65400 14.02200 - H 19.77400 21.92000 14.14200 - H 20.98000 22.85000 15.01400 - C 19.98900 23.96000 13.45800 - O 20.72700 24.73400 12.79900 - O 18.79100 24.19900 13.74300 - C 22.32000 20.84200 13.82100 - O 23.32700 20.99700 14.51200 - N 21.79800 19.63300 13.58700 - H 20.97200 19.58400 13.00700 - C 22.16800 18.45500 14.35500 - H 21.67000 17.57600 13.94600 - H 23.24700 18.32400 14.27700 - C 21.78600 18.59100 15.83400 - O 20.90100 19.35600 16.22200 - N 22.48500 17.82800 16.66400 - H 23.22100 17.28500 16.23600 - C 22.53500 17.94000 18.12300 - H 22.19500 18.93100 18.42100 - C 21.58300 16.90200 18.73900 - H 20.59500 17.04600 18.30200 - H 21.91900 15.90300 18.46400 - C 21.49500 16.96800 20.26500 - O 21.63800 18.05800 20.85500 - O 21.31200 15.93400 20.93300 - C 24.00300 17.78000 18.56800 - O 24.39600 16.74500 19.12100 - N 24.86500 18.77300 18.25100 - C 24.52300 20.04200 17.62300 - H 23.78400 20.58400 18.21300 - H 24.13900 19.87200 16.61700 - C 25.81000 20.85300 17.53700 - H 25.82200 21.59600 18.33500 - H 25.89400 21.34000 16.56500 - C 26.94900 19.85400 17.74500 - H 27.67500 20.26500 18.44600 - H 27.43700 19.62800 16.79800 - C 26.31100 18.58100 18.30400 - H 26.57500 17.74000 17.66300 - C 26.84600 18.27800 19.69900 - O 27.81000 17.53100 19.83300 - N 26.20500 18.80400 20.74200 - H 25.31500 19.23300 20.53100 - C 26.65500 18.57400 22.12500 - H 27.72500 18.77800 22.17700 - C 25.93800 19.50300 23.11100 - H 24.86100 19.37100 23.00200 - H 26.18300 19.16900 24.11900 - C 26.35400 20.98200 23.00000 - O 27.37500 21.32900 22.38200 - O 25.70600 21.82800 23.66400 - C 26.45900 17.12000 22.57600 - O 27.07600 16.67800 23.54400 - N 25.62900 16.36300 21.86300 - H 25.14700 16.80000 21.08900 - C 25.42700 14.93200 22.05200 - H 25.97400 14.61100 22.93900 - C 23.94400 14.69800 22.31200 - H 23.38900 15.01900 21.43100 - H 23.76700 13.63300 22.46100 - C 23.53400 15.43200 23.58300 - O 24.00500 15.12400 24.66500 - N 22.64000 16.39200 23.50900 - H 22.28900 16.78700 24.37000 - H 22.23200 16.51300 22.59300 - C 25.99800 14.10600 20.89200 - O 25.63300 12.94100 20.72000 - N 26.88900 14.69600 20.09400 - H 27.10100 15.67000 20.25800 - C 27.69400 13.98700 19.10700 - H 28.62100 14.53700 18.94400 - H 27.94100 13.00100 19.50000 - C 27.00000 13.79900 17.76200 - O 27.44500 12.97600 16.96200 - N 25.89400 14.50200 17.51000 - H 25.56400 15.15600 18.20600 - C 25.14100 14.44200 16.25900 - H 25.46300 13.57300 15.68500 - C 23.63800 14.31200 16.49800 - H 23.28500 15.18300 17.04900 - C 22.91900 14.23500 15.14700 - H 23.07400 15.14700 14.57100 - H 23.29600 13.38900 14.57200 - H 21.84700 14.12300 15.30800 - C 23.35800 13.03200 17.29400 - H 23.84800 13.07500 18.26700 - H 22.28500 12.92700 17.45400 - H 23.73000 12.16600 16.74700 - C 25.45800 15.69100 15.46800 - O 25.01600 16.79100 15.78900 - N 26.28800 15.52600 14.45000 - H 26.40600 14.58100 14.11300 - C 26.79900 16.69200 13.74700 - H 27.07500 17.43300 14.49700 - C 28.04900 16.32600 12.93600 - H 27.83700 15.46000 12.30900 - H 28.30700 17.17000 12.29500 - C 29.25700 16.03300 13.80000 - O 29.20100 15.92000 15.01000 - N 30.39700 15.86200 13.17900 - H 31.16000 15.65800 13.80800 - H 30.49700 15.96000 12.17900 - C 25.70800 17.28800 12.85100 - O 24.86300 16.54800 12.33700 - N 25.79200 18.59900 12.55900 - C 26.71000 19.56000 13.14500 - H 27.73400 19.32300 12.85600 - H 26.62200 19.57200 14.23200 - C 26.31400 20.92000 12.58500 - H 27.19400 21.53000 12.38100 - H 25.65100 21.41900 13.29100 - C 25.55600 20.60500 11.29800 - H 26.25100 20.61300 10.45700 - H 24.75700 21.32700 11.13200 - C 25.01200 19.18900 11.48700 - H 23.97100 19.23100 11.80700 - C 25.16300 18.36800 10.19600 - O 26.25900 17.89100 9.86200 - N 24.06700 18.19300 9.47300 - H 23.20800 18.58300 9.83600 - C 23.96100 17.39600 8.25800 - H 23.20400 17.85200 7.62000 - H 24.91800 17.42900 7.73700 - C 23.59300 15.92100 8.49200 - O 23.51100 15.14900 7.54600 - N 23.39900 15.49000 9.74400 - H 23.40200 16.16300 10.49700 - C 23.00500 14.10500 10.03400 - H 23.52800 13.44400 9.34300 - C 23.38500 13.67500 11.45800 - H 22.82100 14.26300 12.18200 - C 23.17200 12.18500 11.66200 - H 23.73500 11.63900 10.90600 - H 23.53500 11.90000 12.64900 - H 22.11100 11.94800 11.57500 - O 24.75400 13.83700 11.70200 - H 24.92100 14.77100 11.55600 - C 21.49800 13.94100 9.82700 - O 20.69300 14.56300 10.51800 - N 21.09800 13.11500 8.87000 - H 21.78900 12.56400 8.38000 - C 19.74900 12.62800 8.65800 - H 19.10500 13.49200 8.49200 - C 19.77800 11.72900 7.40500 - H 20.46300 12.16400 6.67800 - H 20.18800 10.76100 7.69500 - C 18.43300 11.51600 6.69800 - O 17.44000 12.21300 7.03000 - O 18.33900 10.65900 5.80800 - C 19.30200 11.84100 9.90200 - O 20.08300 11.10300 10.50300 - N 18.03900 11.94900 10.30100 - H 17.39800 12.51400 9.76200 - C 17.53900 11.33900 11.53200 - H 18.05900 11.79300 12.37500 - C 16.04700 11.63800 11.65300 - H 15.88300 12.70500 11.50600 - H 15.51100 11.10600 10.86700 - C 15.48200 11.24600 12.99800 - C 15.68900 12.09200 14.09900 - H 16.23800 13.01400 13.98000 - C 15.20700 11.73000 15.36500 - H 15.38100 12.38200 16.20800 - C 14.50100 10.52800 15.52900 - H 14.12100 10.26500 16.50500 - C 14.27800 9.68300 14.42700 - H 13.70900 8.77400 14.55600 - C 14.78400 10.03400 13.16200 - H 14.62800 9.38100 12.31600 - C 17.78200 9.82500 11.57900 - O 18.11100 9.25000 12.61800 - N 17.66400 9.14600 10.43500 - H 17.32900 9.67900 9.64500 - C 17.89600 7.71000 10.30600 - H 17.22200 7.22300 11.01100 - C 17.50400 7.21700 8.90400 - H 17.25100 6.16400 9.02700 - H 16.60000 7.71500 8.55200 - C 18.58900 7.34000 7.81800 - H 18.69700 8.37300 7.48800 - H 19.55300 7.01000 8.20600 - C 18.18800 6.44000 6.64100 - H 17.69600 5.53700 7.00200 - H 17.49300 6.98300 6.00100 - C 19.39800 6.00500 5.82600 - H 19.06300 5.47900 4.93200 - H 19.94600 6.89600 5.52000 - N 20.28500 5.13200 6.61500 - H 19.85200 4.27800 6.93400 - H 21.10200 4.89800 6.06900 - H 20.69400 5.67400 7.36400 - C 19.33200 7.29800 10.65000 - O 19.57400 6.14900 11.02700 - N 20.28700 8.20000 10.47200 - H 20.05500 9.11400 10.11100 - C 21.69700 7.94300 10.72400 - H 21.87800 6.87000 10.67800 - C 22.55000 8.58800 9.63800 - H 22.35400 9.66000 9.62200 - H 23.60000 8.45600 9.90000 - C 22.25100 7.92900 8.27500 - O 21.97900 6.67100 8.27100 - O 22.17300 8.60300 7.25900 - C 22.13700 8.35500 12.11800 - O 23.19900 7.90900 12.53900 - N 21.30000 9.06700 12.87700 - H 20.40400 9.33600 12.49500 - C 21.56400 9.28200 14.29800 - H 22.49700 9.84000 14.37500 - C 20.43400 10.08900 14.96000 - H 19.48900 9.57000 14.79700 - C 20.67000 10.17600 16.47800 - H 20.68100 9.18200 16.92400 - H 21.62200 10.66800 16.68000 - H 19.86500 10.71800 16.97400 - C 20.35300 11.48700 14.32200 - H 21.29800 12.00900 14.47200 - H 20.19300 11.38900 13.24800 - C 19.19600 12.31300 14.88900 - H 19.34600 12.51700 15.94900 - H 19.13200 13.26400 14.36100 - H 18.26900 11.75400 14.75800 - C 21.69400 7.91100 14.97300 - O 20.80000 7.08500 14.76400 - N 22.75400 7.66900 15.77700 - C 23.88800 8.54000 16.03500 - H 23.60700 9.31000 16.75400 - H 24.27200 8.99000 15.12000 - C 24.94900 7.63100 16.64900 - H 25.64800 8.17300 17.28600 - H 25.47100 7.10700 15.84900 - C 24.10500 6.64300 17.44700 - H 23.79400 7.10600 18.38400 - H 24.63000 5.70600 17.63500 - C 22.89400 6.43700 16.53900 - H 23.09800 5.63000 15.83500 - C 21.63700 6.11800 17.34200 - O 21.00500 7.00000 17.92400 - N 21.23500 4.85500 17.33800 - H 21.81700 4.17000 16.87800 - C 19.89300 4.48900 17.81800 - H 19.19200 5.23900 17.45300 - C 19.48300 3.13800 17.23500 - H 20.33900 2.46600 17.30200 - H 18.70100 2.70700 17.86000 - C 18.96400 3.19200 15.78400 - O 18.56800 4.33300 15.31600 - O 18.94300 2.16600 15.12100 - C 19.73300 4.53000 19.35500 - O 18.62400 4.37000 19.86000 - N 20.80200 4.79500 20.10300 - H 21.68300 5.02000 19.66300 - C 20.77200 5.07500 21.53800 - H 19.87600 4.61400 21.95400 - C 21.99200 4.43200 22.22200 - H 21.86500 4.56800 23.29600 - H 21.97200 3.36200 22.01500 - C 23.34900 5.01100 21.79900 - O 23.44000 5.58200 20.70100 - O 24.31700 4.90700 22.61400 - C 20.67100 6.57000 21.88200 - O 20.54900 6.91700 23.05500 - N 20.67000 7.46600 20.89200 - H 20.76100 7.14400 19.93900 - C 20.39800 8.87700 21.11700 - H 21.09700 9.25200 21.86500 - C 20.62700 9.62000 19.80500 - H 21.65100 9.44800 19.47500 - H 19.95400 9.18100 19.06900 - C 20.36000 11.08700 19.80500 - C 21.25600 12.06800 20.06600 - H 22.28500 11.89500 20.34400 - N 20.64000 13.29100 19.89000 - H 21.04600 14.19400 20.09300 - C 19.32400 13.16100 19.49500 - C 18.32500 14.08000 19.16900 - H 18.53800 15.13900 19.20900 - C 17.05000 13.60100 18.80500 - H 16.25900 14.29400 18.55900 - C 16.80600 12.21500 18.77700 - H 15.82700 11.84600 18.50900 - C 17.82300 11.30400 19.10800 - H 17.64400 10.23900 19.11000 - C 19.11500 11.75500 19.46700 - C 18.96700 9.08100 21.63300 - O 18.01300 8.40400 21.21800 - N 18.81500 10.06600 22.51200 - H 19.62700 10.61200 22.76200 - C 17.53300 10.46000 23.08800 - H 16.73500 9.90200 22.59900 - C 17.46000 10.14500 24.59400 - H 16.46900 10.43600 24.94300 - C 17.62000 8.63700 24.82800 - H 16.91200 8.08800 24.20900 - H 18.63000 8.31900 24.56900 - H 17.43700 8.40200 25.87700 - C 18.49500 10.90900 25.43300 - H 18.39800 11.98100 25.26600 - H 18.32500 10.71000 26.49100 - H 19.50600 10.60100 25.16300 - C 17.25400 11.92700 22.81800 - O 18.15600 12.72700 22.57000 - N 15.98700 12.29400 22.90100 - H 15.31100 11.57500 23.11900 - C 15.54800 13.66900 22.83100 - H 15.72600 14.03300 21.81900 - C 14.06200 13.67700 23.12800 - H 13.51900 13.08200 22.39300 - H 13.89000 13.24700 24.11500 - S 13.43300 15.36000 23.13400 - C 16.29800 14.52100 23.86600 - O 16.21900 14.23100 25.06100 - N 17.00800 15.58800 23.45300 - C 17.17000 16.02900 22.08400 - H 16.20000 16.25600 21.64100 - H 17.67400 15.25100 21.51100 - C 18.02900 17.28800 22.12300 - H 17.41200 18.15700 21.89500 - H 18.85000 17.20800 21.41100 - C 18.55500 17.40500 23.55300 - H 18.36900 18.41200 23.92500 - H 19.62100 17.17800 23.59300 - C 17.78800 16.37900 24.38600 - H 18.49200 15.71900 24.89300 - C 16.95000 17.07400 25.45800 - O 17.48000 17.35000 26.53000 - N 15.66500 17.34300 25.19100 - H 15.27100 17.00200 24.32600 - C 14.80800 18.07400 26.11900 - H 15.43500 18.69700 26.75600 - C 13.85000 19.00100 25.35200 - H 13.21000 18.39800 24.70800 - H 13.21000 19.49000 26.08700 - C 14.54400 20.07600 24.48700 - H 14.99900 19.58600 23.62600 - C 13.51400 21.09000 23.97200 - H 13.00800 21.57400 24.80800 - H 14.01100 21.84500 23.36500 - H 12.76500 20.58200 23.36300 - C 15.64800 20.85200 25.21800 - H 16.46000 20.17600 25.48400 - H 16.06000 21.61800 24.56200 - H 15.25800 21.31500 26.12500 - C 14.05700 17.15900 27.08800 - O 13.94300 17.52100 28.25700 - N 13.59100 15.98000 26.65400 - H 13.76300 15.71600 25.69500 - C 12.80000 15.09700 27.52600 - H 12.79100 15.52400 28.52900 - C 11.33800 15.05300 27.08000 - H 10.75200 14.62200 27.89200 - H 10.97800 16.05600 26.85100 - S 11.14200 13.97300 25.65200 - C 13.34600 13.68200 27.74000 - O 12.84200 12.98600 28.61700 - N 14.37700 13.25800 27.00200 - H 14.77200 13.85100 26.28700 - C 15.09700 12.02500 27.30200 - H 16.12300 12.11400 26.94500 - H 15.13200 11.89800 28.38400 - C 14.47500 10.75900 26.71400 - O 14.97700 9.66700 26.98400 - N 13.39600 10.85000 25.92600 - H 12.99600 11.75900 25.74500 - C 12.82900 9.65500 25.28200 - H 12.92700 8.83000 25.98800 - C 11.33200 9.78100 24.95500 - H 10.99400 8.79500 24.63300 - C 10.52900 10.13400 26.21100 - H 10.75300 9.42100 27.00500 - H 10.79000 11.13300 26.55900 - H 9.46100 10.10000 25.99800 - C 11.04400 10.75800 23.81100 - H 11.58600 10.46500 22.91200 - H 9.97900 10.75100 23.57900 - H 11.35100 11.76700 24.08500 - C 13.61700 9.26700 24.03600 - O 14.30200 10.08100 23.41800 - N 13.48600 8.00900 23.63300 - H 12.87000 7.42300 24.17800 - C 14.20300 7.47700 22.48100 - H 15.23200 7.83400 22.53100 - H 14.21800 6.38800 22.52900 - C 13.62700 7.90900 21.12800 - O 12.54600 8.48400 21.02200 - N 14.34200 7.55500 20.05700 - H 15.18800 7.03100 20.23000 - C 14.00500 7.85000 18.66700 - H 13.97600 8.93400 18.54900 - C 15.05700 7.26300 17.71900 - H 15.18700 6.20300 17.93400 - H 14.68300 7.35200 16.69900 - C 16.40500 7.98200 17.81600 - H 16.26800 9.03600 17.57800 - H 16.79200 7.89000 18.83100 - C 17.41500 7.36200 16.84800 - H 18.42500 7.61600 17.17000 - H 17.30800 6.27800 16.85600 - C 17.19500 7.89200 15.43500 - H 16.14400 7.79400 15.16300 - H 17.44600 8.95200 15.41100 - N 18.03600 7.16200 14.47500 - H 19.01100 7.21100 14.73200 - H 17.84000 6.17100 14.48700 - H 17.95000 7.58500 13.56200 - C 12.64800 7.30500 18.25100 - O 12.01400 7.88300 17.37500 - N 12.18400 6.20800 18.83300 - H 12.70700 5.74700 19.56300 - C 10.91300 5.58600 18.46200 - H 10.92700 5.49000 17.37600 - C 10.82100 4.16800 19.04300 - H 9.92300 3.71500 18.62400 - H 11.67400 3.59700 18.67500 - C 10.75300 4.08400 20.55500 - O 10.73200 5.08800 21.24800 - O 10.64600 2.86200 21.00600 - C 9.66700 6.43700 18.78500 - O 8.60800 6.22700 18.17200 - N 9.79900 7.48400 19.60100 - H 10.70200 7.65700 20.01900 - C 8.74300 8.46400 19.85400 - H 7.77900 7.99600 19.65800 - C 8.74900 8.92400 21.31400 - H 9.63800 9.52800 21.49300 - H 7.87200 9.55300 21.46800 - C 8.70100 7.76300 22.31500 - H 9.63400 7.20300 22.24500 - H 8.63800 8.17900 23.32100 - C 7.50800 6.82900 22.08400 - O 6.36300 7.24200 22.01100 - N 7.72700 5.54000 21.95200 - H 6.93500 4.92700 21.82000 - H 8.68700 5.22800 21.97200 - C 8.85500 9.68200 18.93900 - O 8.09600 10.62800 19.06100 - N 9.79200 9.68400 17.99200 - H 10.41700 8.89700 17.89800 - C 9.84500 10.73100 16.99300 - H 9.40900 11.63700 17.41200 - C 11.28300 11.03700 16.58500 - H 11.80400 10.10500 16.36400 - H 11.26000 11.61600 15.66200 - C 12.05400 11.83700 17.61000 - C 12.38000 11.27800 18.86000 - H 12.06400 10.28000 19.12400 - C 13.11800 12.02300 19.79000 - H 13.35500 11.58200 20.74700 - C 13.53200 13.33000 19.47600 - H 14.09200 13.90500 20.19800 - C 13.19900 13.89400 18.23200 - H 13.49900 14.90200 17.98500 - C 12.45700 13.15000 17.30400 - H 12.19300 13.59700 16.35700 - C 9.03500 10.32800 15.77500 - O 8.82600 9.14000 15.47700 - N 8.61100 11.34100 15.04600 - H 8.74500 12.27100 15.41700 - C 7.92500 11.22400 13.78200 - H 8.14400 10.24800 13.34700 - C 6.41700 11.35900 13.99900 - H 6.20600 12.25100 14.58900 - H 5.93200 11.45100 13.02700 - C 5.88200 10.11400 14.70400 - H 6.18000 9.24600 14.11600 - H 6.33000 10.00400 15.69100 - C 4.36600 10.07300 14.83400 - O 3.72900 11.17800 14.74600 - O 3.88200 8.95600 14.93900 - C 8.42300 12.27800 12.81500 - O 8.74700 13.40700 13.18000 - N 8.46800 11.87800 11.54600 - H 8.23100 10.92600 11.30600 - C 8.83600 12.77900 10.47200 - H 9.83500 13.17400 10.65900 - C 8.83700 11.96800 9.17500 - H 9.36500 11.03700 9.38100 - H 7.80200 11.74000 8.91800 - C 9.50300 12.67500 7.98300 - H 8.93200 13.57700 7.76300 - H 10.49900 12.99000 8.29400 - C 9.54900 11.68400 6.79800 - O 9.40400 10.53300 6.90200 - O 9.65600 12.21900 5.57000 - C 7.82600 13.91700 10.38700 - O 6.61400 13.67400 10.45300 - N 8.33300 15.13500 10.23300 - H 9.33800 15.22300 10.17300 - C 7.58600 16.30800 9.80800 - H 6.58100 16.26300 10.22800 - C 8.28900 17.60000 10.27800 - H 9.26500 17.67600 9.79800 - C 7.46800 18.83700 9.89900 - H 6.45900 18.75600 10.30300 - H 7.94400 19.73900 10.28400 - H 7.40000 18.91600 8.81400 - C 8.51400 17.63300 11.79900 - H 9.05900 16.74700 12.12700 - H 9.10400 18.51200 12.06000 - H 7.55600 17.67100 12.31700 - C 7.51000 16.27500 8.28300 - O 8.51000 16.51800 7.60900 - N 6.34000 15.92900 7.73700 - H 5.56800 15.62900 8.31500 - C 6.07300 16.10200 6.30300 - H 6.98500 15.85000 5.76200 - C 4.95500 15.13400 5.87900 - H 4.30900 14.86300 6.71400 - H 4.34600 15.65700 5.14100 - C 5.55500 13.88100 5.20500 - H 4.93200 13.63400 4.34500 - H 6.51900 14.15400 4.77500 - C 5.73600 12.61800 6.08600 - O 5.20700 12.49400 7.21000 - O 6.41700 11.67300 5.57600 - C 5.80400 17.55500 5.85000 - O 5.16500 18.27800 6.68600 - O 6.24200 17.93200 4.75600 - Fe 11.28300 15.15600 23.72600 - Na 29.92600 9.35300 9.00600 - Na 8.10000 10.42700 4.71000 - Na 6.28300 22.12000 27.13600 - Na 27.77700 27.91100 12.95100 - Na 26.41900 25.86700 24.40100 - Na 13.01500 25.31900 24.39000 - Na 11.63400 11.39700 4.23400 - Na 30.99500 10.64400 14.19700 - Na 0.73800 9.92400 19.50000 - O 22.95300 19.20600 4.64100 - H 23.57400 18.66600 5.13000 - H 23.04600 20.08000 5.02000 - O 16.64000 14.08900 8.79200 - H 15.82900 14.59100 8.71000 - H 16.60300 13.45300 8.07800 - O 7.00300 9.31800 10.79400 - H 6.56600 8.66700 11.34300 - H 7.46600 8.80300 10.13400 - O 20.43500 14.53400 23.00200 - H 20.78700 15.09100 22.30800 - H 19.66900 14.11600 22.60900 - O 22.33700 25.04800 1.37000 - H 22.29800 24.42700 0.64200 - H 21.48800 24.96000 1.80500 - O 19.50800 21.89900 3.34300 - H 19.98700 21.23000 3.83400 - H 19.35900 22.60000 3.97700 - O 17.34600 25.01800 9.17700 - H 17.11000 25.75900 9.73400 - H 18.16600 25.28200 8.76100 - O 23.20900 27.52500 23.34800 - H 23.32300 27.51400 22.39800 - H 22.40700 28.02900 23.48700 - O 21.45300 19.66800 27.53200 - H 20.92900 20.00800 28.25700 - H 22.15000 20.31300 27.41700 - O 22.48200 24.95600 24.33100 - H 21.80800 24.88600 23.65500 - H 23.02600 25.69200 24.05100 - O 5.38700 5.94700 26.56800 - H 4.56300 6.42400 26.47100 - H 5.29900 5.48400 27.40100 - O 17.83000 26.27100 5.52200 - H 16.88900 26.11700 5.61000 - H 18.23600 25.54600 5.99800 - O 15.55700 0.69400 17.58500 - H 16.06100 1.50500 17.65200 - H 15.71800 0.24200 18.41400 - O 15.41400 12.97800 5.63200 - H 16.20300 12.76900 6.13200 - H 15.67000 12.85500 4.71800 - O 11.89000 0.40600 28.74200 - H 11.48600 1.16900 28.32900 - H 12.82600 0.50900 28.57200 - O 19.03400 23.91800 18.88300 - H 19.56300 23.61400 18.14500 - H 18.49300 24.61800 18.51800 - O 30.12800 19.86800 17.38600 - H 31.07100 19.99200 17.27700 - H 30.04100 18.97500 17.71800 - O 30.66000 4.28300 16.29500 - H 30.18800 5.11400 16.26000 - H 31.09800 4.29200 17.14600 - O 22.14100 0.79500 3.67700 - H 22.85800 0.20100 3.89800 - H 21.44800 0.57800 4.30200 - O 30.61800 20.12800 24.98700 - H 31.26700 19.44400 25.15600 - H 31.13600 20.89700 24.74900 - O 28.68100 5.80500 1.18500 - H 29.10400 6.35100 0.52300 - H 27.95800 6.34200 1.51100 - O 23.54200 1.70400 27.63700 - H 22.76100 1.76200 27.08800 - H 23.90000 2.59200 27.63900 - O 26.82700 3.99500 3.07600 - H 26.49500 3.19600 2.66600 - H 27.76600 3.98600 2.89100 - O 30.06600 24.34300 4.73000 - H 29.27500 24.84900 4.54300 - H 30.32500 23.98100 3.88300 - O 2.21500 11.35200 20.45400 - H 2.52200 10.97900 21.28000 - H 2.11700 12.28700 20.63500 - O 21.60900 0.92000 18.65500 - H 20.85600 0.41100 18.95600 - H 21.56200 0.87600 17.70000 - O 27.19100 21.91000 25.83800 - H 26.65600 22.05900 25.05900 - H 27.66500 22.73200 25.96400 - O 2.95800 26.62300 13.55400 - H 3.58000 27.32900 13.37900 - H 2.17300 26.87000 13.06500 - O 24.75500 25.40300 2.73600 - H 25.22100 25.71400 1.96000 - H 23.89800 25.12900 2.40800 - O 3.06300 25.57000 4.62900 - H 2.63300 25.33900 3.80500 - H 2.35500 25.58800 5.27200 - O 8.35600 18.14300 1.60200 - H 7.91400 18.98200 1.47500 - H 7.66400 17.48900 1.50200 - O 26.19700 24.21000 5.39800 - H 25.68000 24.22900 4.59300 - H 27.06400 24.51900 5.13300 - O 28.67600 1.31000 29.09400 - H 28.51200 2.19800 29.41200 - H 27.92500 1.11400 28.53500 - O 0.33500 4.56600 19.10900 - H 0.85700 4.54100 19.91100 - H -0.39700 5.14600 19.31800 - O 20.78600 26.86700 29.65800 - H 21.32500 27.11700 30.40900 - H 19.94700 26.61100 30.04000 - O 3.50200 15.64700 17.02500 - H 4.19300 16.30900 17.00200 - H 3.83700 14.93100 16.48500 - O 21.15800 7.83800 0.18900 - H 22.04400 8.19700 0.14400 - H 20.69900 8.40800 0.80500 - O 11.36900 23.68500 4.87700 - H 11.82600 24.50500 5.06400 - H 11.61900 23.10300 5.59500 - O 28.59600 13.84200 9.94300 - H 28.28600 14.62300 9.48400 - H 29.50700 14.03700 10.15900 - O 5.41700 24.15900 26.63500 - H 4.74700 23.94200 25.98600 - H 5.56200 25.09900 26.52400 - O 30.73100 2.27600 24.96500 - H 29.84500 1.91600 24.97000 - H 30.79800 2.73600 24.12800 - O 2.62300 11.52800 6.25300 - H 3.43500 11.79600 6.68400 - H 2.61700 10.57400 6.32400 - O 10.85400 7.77800 14.58800 - H 11.49600 8.16400 15.18500 - H 10.01900 8.16300 14.85400 - O 0.30400 19.59100 2.38800 - H 0.97800 18.97400 2.67100 - H -0.48800 19.06000 2.30300 - O 15.26700 3.48700 29.76900 - H 16.09500 3.02100 29.65300 - H 15.13400 3.94900 28.94100 - O 5.03500 17.34400 26.90500 - H 4.92100 16.61600 26.29400 - H 4.41300 17.16400 27.61000 - O 13.49700 3.71400 22.56100 - H 13.23700 2.82200 22.79200 - H 14.37800 3.80800 22.92400 - O 28.86600 8.21700 24.61500 - H 27.94900 8.25100 24.34400 - H 29.25600 9.00800 24.24200 - O 16.83500 25.77000 29.00300 - H 17.45400 26.23200 29.56900 - H 16.13400 25.49100 29.59300 - O 0.95000 22.48800 24.39200 - H 1.31300 23.12100 25.01000 - H 1.51100 22.55800 23.62000 - O 0.42000 14.06000 9.46300 - H 0.83200 13.91500 10.31400 - H 0.91600 14.78200 9.07700 - O 14.42300 13.15600 0.24500 - H 13.97200 12.90600 -0.56200 - H 15.34000 13.24700 -0.01300 - O 4.73300 1.52900 1.49000 - H 5.62900 1.48400 1.82400 - H 4.21400 1.82400 2.23800 - O 1.14300 27.75300 1.79600 - H 0.39300 27.58200 1.22700 - H 1.34100 28.68000 1.66100 - O 20.00100 16.29200 30.13200 - H 19.91700 15.46100 30.59900 - H 20.88900 16.27800 29.77500 - O 4.51200 8.90600 18.47300 - H 5.15500 8.70800 17.79200 - H 4.57700 8.17300 19.08500 - O 5.97300 3.46400 30.00500 - H 5.47600 2.90800 30.60400 - H 5.31500 3.82800 29.41300 - O 24.16700 6.35400 25.03000 - H 24.23700 6.04200 24.12800 - H 23.24000 6.56200 25.14100 - O 24.11700 23.82800 14.79500 - H 23.82600 24.26000 13.99200 - H 23.79000 22.93200 14.71700 - O 20.69100 26.80500 8.88900 - H 20.25200 26.14000 8.35800 - H 20.28700 26.72700 9.75300 - O 30.99300 27.53600 4.08900 - H 31.42800 27.53100 3.23700 - H 30.07100 27.69300 3.88600 - O 11.17300 27.47000 9.03600 - H 11.98700 27.47900 9.53900 - H 10.67500 26.73700 9.39900 - O 24.20100 22.34100 0.15300 - H 24.52800 22.50600 -0.73100 - H 23.45700 21.75100 0.02700 - O 5.39600 4.36800 3.64400 - H 4.65500 3.77500 3.76400 - H 6.07600 3.82500 3.24500 - O 4.64700 6.22700 19.91400 - H 5.23100 6.50200 20.62100 - H 5.07100 5.45700 19.53800 - O 24.79500 0.22100 8.81600 - H 24.91900 1.06000 8.37200 - H 24.52700 -0.38100 8.12200 - O 15.64500 23.17900 20.11500 - H 16.33600 22.89300 20.71200 - H 15.82700 22.71400 19.29800 - O 19.27300 4.48700 28.20500 - H 19.75500 4.79800 28.97100 - H 18.40700 4.88700 28.28800 - O 27.58400 3.38900 0.22300 - H 27.02300 3.72400 -0.47700 - H 28.04100 4.16200 0.55400 - O 20.57400 25.34000 22.40600 - H 19.85200 24.71100 22.40200 - H 21.19500 24.99400 21.76500 - O 1.76100 5.40400 29.61500 - H 1.10500 6.06800 29.82600 - H 1.27100 4.58200 29.59300 - O 6.19400 26.78200 25.64900 - H 6.40500 26.21600 24.90600 - H 6.72300 27.56700 25.51000 - O 29.61300 11.28100 4.50800 - H 29.74500 10.49800 3.97400 - H 30.17800 11.94200 4.10800 - O 6.42800 1.75000 10.10900 - H 6.77900 0.87400 10.27000 - H 5.65900 1.60300 9.55800 - O 28.93400 19.04100 29.92700 - H 28.43300 19.62700 30.49400 - H 29.63900 19.58700 29.58000 - O 5.82100 23.90000 17.64800 - H 6.27300 24.22600 16.87100 - H 4.94400 23.67300 17.33800 - O 4.75600 17.86400 13.22300 - H 4.72500 16.92100 13.06200 - H 4.63400 18.25800 12.35900 - O 6.49300 4.25300 14.38300 - H 5.78800 4.89400 14.47600 - H 6.05400 3.40400 14.44000 - O 4.90100 20.76200 28.45200 - H 4.66000 20.78300 29.37800 - H 4.52300 19.94700 28.12400 - O 14.35800 27.55100 6.45400 - H 13.57500 28.09400 6.53800 - H 15.03100 28.02400 6.94400 - O 10.19100 21.93200 30.18600 - H 11.11000 21.69300 30.30800 - H 10.17900 22.88500 30.26600 - O 23.03300 11.15800 7.44800 - H 23.92900 11.13300 7.78400 - H 22.74600 10.24500 7.46500 - O 0.56900 18.31400 6.23100 - H 0.88900 18.18000 5.33900 - H -0.36100 18.51200 6.12500 - O 17.65700 23.34400 28.18600 - H 17.95400 22.88200 28.97000 - H 17.23100 24.13300 28.52100 - O 10.39000 20.18200 24.51500 - H 9.94200 20.56500 23.76000 - H 10.27800 19.23800 24.40600 - O 9.99200 22.44700 22.85100 - H 10.38800 22.71300 23.68100 - H 10.73000 22.37600 22.24500 - O 2.14200 0.72900 4.88200 - H 2.81100 0.04700 4.81500 - H 1.39600 0.38100 4.39400 - O 1.26400 25.59000 29.61500 - H 1.83500 24.82700 29.70700 - H 0.69900 25.56100 30.38700 - O 23.09500 23.21100 17.90700 - H 23.86300 23.69500 17.60400 - H 22.65800 23.81000 18.51300 - O 26.43500 19.83800 5.35300 - H 26.68200 20.36800 4.59500 - H 26.11600 19.01700 4.97800 - O 0.66400 12.83900 28.76500 - H 1.36300 12.63600 28.14300 - H -0.03800 13.20300 28.22600 - O 29.09400 1.59400 8.63200 - H 29.77900 1.42500 7.98500 - H 28.50400 2.21200 8.20100 - O 1.77600 13.93100 21.07300 - H 1.66600 14.33500 20.21200 - H 2.57300 14.32900 21.42400 - O 14.46900 8.86500 6.59700 - H 13.74900 9.14200 6.03100 - H 14.08600 8.19400 7.16200 - O 10.85900 2.49300 27.34300 - H 10.15000 2.73100 27.94100 - H 11.29200 3.32300 27.14400 - O 21.58300 0.74500 16.04800 - H 21.43200 -0.01500 15.48500 - H 21.12200 1.46100 15.61200 - O 14.64200 23.95300 25.59100 - H 15.35400 23.38300 25.30000 - H 14.77500 24.03800 26.53600 - O 3.82200 26.84100 8.81300 - H 4.10100 26.11600 9.37200 - H 4.25900 26.68000 7.97600 - O 29.05600 14.24800 0.31900 - H 28.30900 13.97900 -0.21600 - H 29.33500 15.08100 -0.06000 - O 30.75500 9.16800 15.97700 - H 30.14200 9.01600 16.69600 - H 31.28500 8.37200 15.94200 - O 27.22000 4.86400 23.21800 - H 27.24000 5.69600 23.68900 - H 26.45200 4.92900 22.64900 - O 16.49100 9.29100 4.75700 - H 15.85400 8.99800 5.40900 - H 17.08400 9.86500 5.24200 - O 3.76400 8.44900 0.92400 - H 4.51100 9.04100 0.84100 - H 3.83500 7.86600 0.16800 - O 23.16700 22.35800 23.45800 - H 24.09000 22.12700 23.55500 - H 23.09200 23.22200 23.86300 - O 25.18900 3.96800 25.94300 - H 24.79500 3.44800 25.24300 - H 24.92000 4.86700 25.75400 - O 1.27800 20.13900 8.17200 - H 1.22500 19.45600 7.50400 - H 0.45600 20.06400 8.65700 - O 13.57900 10.29300 3.56700 - H 14.51400 10.23500 3.76500 - H 13.49900 9.94100 2.68100 - O 5.07500 21.60000 0.85600 - H 4.73800 22.34100 1.35900 - H 5.37200 20.97700 1.51900 - O 0.02400 25.05200 27.12400 - H 0.55900 25.23500 27.89600 - H 0.19200 24.13100 26.92700 - O 7.20300 8.45800 5.56900 - H 6.44100 8.85300 5.99500 - H 6.86500 7.65700 5.16900 - O 16.04200 11.74000 3.03800 - H 16.74600 11.10200 3.15600 - H 16.31500 12.26100 2.28300 - O 24.32800 0.12600 15.34800 - H 23.59400 0.68700 15.59800 - H 24.35700 0.18000 14.39300 - O 3.77100 2.02700 22.73900 - H 3.20000 1.40800 22.28400 - H 4.12300 1.53000 23.47700 - O 18.12800 20.18900 15.72800 - H 18.00600 19.70200 16.54300 - H 19.00700 19.95000 15.43500 - O 25.32700 19.57400 27.44500 - H 25.51900 19.96700 28.29700 - H 24.63600 20.12500 27.07800 - O 29.01200 6.39900 26.71900 - H 29.07800 7.02000 25.99300 - H 28.16600 6.59300 27.12200 - O 7.80200 20.73300 0.69400 - H 7.14600 21.29100 0.27600 - H 8.62300 20.96100 0.25900 - O 16.32500 28.03700 20.40600 - H 16.85200 27.57500 21.05900 - H 16.68600 28.92400 20.39200 - O 1.06200 11.98900 0.64200 - H 1.08500 12.51700 -0.15500 - H 1.10800 11.08400 0.33100 - O 21.45200 4.63900 3.26800 - H 22.27600 4.57200 2.78600 - H 21.30000 5.58000 3.35400 - O 3.81600 3.15300 13.19700 - H 4.14200 2.26800 13.36100 - H 3.76300 3.21600 12.24400 - O 26.89200 17.10700 1.72000 - H 26.87800 17.01100 0.76700 - H 25.97500 17.02500 1.98200 - O 10.17300 24.52300 30.33400 - H 10.69200 24.89600 31.04600 - H 10.05900 25.24500 29.71600 - O 3.45100 23.60500 29.42900 - H 3.98200 24.40100 29.40000 - H 3.89000 23.04800 30.07200 - O 1.34700 12.37100 15.26800 - H 1.85100 13.16400 15.08600 - H 2.00700 11.68900 15.38500 - O 13.99000 17.54800 2.63200 - H 13.65900 17.72200 1.75100 - H 13.94000 18.39400 3.07800 - O 17.42100 19.50200 5.15300 - H 17.03900 20.37200 5.26500 - H 18.36400 19.65800 5.10500 - O 25.31800 12.34600 28.29000 - H 24.42700 12.11700 28.02600 - H 25.51500 13.14500 27.80200 - O 0.92100 2.32700 14.42600 - H 0.64200 2.42700 13.51600 - H 0.66400 3.14800 14.84600 - O 3.15000 2.86600 3.74500 - H 2.69600 3.04500 2.92200 - H 2.66400 2.13900 4.13300 - O 8.18100 0.39800 1.61400 - H 7.90200 -0.25200 0.97000 - H 8.53500 -0.11800 2.33800 - O 28.61700 15.44700 2.76900 - H 28.95400 15.09000 1.94700 - H 27.87900 15.99800 2.50700 - O 11.36300 26.43100 23.30600 - H 10.77000 26.49500 22.55800 - H 11.03000 27.07700 23.93000 - O 9.06300 7.42400 2.51300 - H 9.56900 7.54200 1.70900 - H 9.28200 6.54000 2.80600 - O 8.13800 8.39100 8.39300 - H 7.62000 7.66700 8.04000 - H 8.33900 8.93500 7.63100 - O 17.47800 26.46500 26.08300 - H 17.48100 25.52100 25.92600 - H 17.12300 26.56000 26.96800 - O 26.16300 1.21800 27.59600 - H 26.08900 1.81400 26.85200 - H 25.26000 0.97700 27.80100 - O 18.98700 2.33800 0.48200 - H 18.70800 2.55800 1.37100 - H 19.48700 3.10100 0.19200 - O 25.66300 9.91900 7.85300 - H 26.24700 9.51400 8.49500 - H 26.12000 10.71400 7.58000 - O 24.73700 2.88800 7.47800 - H 24.21600 2.76000 6.68500 - H 24.29700 3.60000 7.94100 - O 11.08300 23.79100 25.25000 - H 10.28000 24.29800 25.13000 - H 11.09200 23.57300 26.18200 - O 18.54000 10.05700 3.19000 - H 18.22600 9.15300 3.14900 - H 18.48300 10.28900 4.11600 - O 4.30500 13.80900 15.05300 - H 4.65300 14.10300 14.21100 - H 4.23700 12.85800 14.96400 - O 12.77000 21.07600 0.01900 - H 12.86000 20.32800 0.60900 - H 12.93700 21.83900 0.57300 - O 8.28600 26.93000 3.58000 - H 7.40500 26.81400 3.22500 - H 8.63600 26.04200 3.64700 - O 0.89100 16.52700 8.08600 - H 0.76300 16.97700 7.25000 - H 1.65700 16.95200 8.47200 - O 10.32400 19.09800 28.70300 - H 10.04400 18.33300 29.20500 - H 9.99800 19.84500 29.20400 - O 3.19300 5.61500 13.35400 - H 3.76500 5.94800 14.04600 - H 3.24100 4.66300 13.44200 - O 7.94200 21.84500 3.55800 - H 7.53400 21.24200 2.93700 - H 7.68600 21.51300 4.41800 - O 16.82800 5.98300 21.13800 - H 17.49300 5.47700 20.67100 - H 17.25800 6.81400 21.34200 - O 3.37200 11.33100 23.02700 - H 3.81300 10.49700 22.86500 - H 3.86500 11.96700 22.51000 - O 26.00700 0.86700 11.64200 - H 25.17700 0.80300 12.11400 - H 25.78600 0.64500 10.73800 - O 28.59300 21.43200 2.92900 - H 29.43900 21.86600 3.03900 - H 28.76800 20.51200 3.12500 - O 27.78200 26.65100 22.63700 - H 27.82100 26.32700 21.73700 - H 28.57800 27.17300 22.73800 - O 12.91800 9.62900 0.93300 - H 12.28900 9.08400 0.46200 - H 13.77000 9.23800 0.73500 - O 4.71700 0.47100 12.41700 - H 5.46200 0.71300 12.96700 - H 5.11000 0.05000 11.65300 - O 15.10300 26.83100 3.83400 - H 14.64400 26.97800 4.66100 - H 15.12200 25.87900 3.73700 - O 5.76900 5.83900 10.57900 - H 5.70800 6.14200 9.67300 - H 5.26100 5.02800 10.59600 - O 12.89800 4.00800 0.72000 - H 13.68900 3.66600 0.30300 - H 12.76500 3.44200 1.48100 - O 0.05900 15.63800 23.79800 - H -0.48200 16.22000 24.33200 - H -0.51700 15.36300 23.08500 - O 22.47400 13.19100 3.43400 - H 21.99100 12.36900 3.52400 - H 22.96000 13.27300 4.25400 - O 2.26900 19.10700 24.65100 - H 2.92600 19.65600 24.22400 - H 2.47900 18.21800 24.36800 - O 9.65900 6.16700 27.71000 - H 8.99400 6.37800 27.05500 - H 9.22400 5.55800 28.30600 - O 14.63100 21.66800 3.06600 - H 15.42200 21.21600 2.77100 - H 14.57400 21.46700 4.00000 - O 1.03400 24.70100 21.94900 - H 0.69600 24.41500 21.10000 - H 0.34200 25.25800 22.30700 - O 2.37800 4.78600 20.93200 - H 3.06100 5.31600 20.52000 - H 2.78200 4.45900 21.73600 - O 18.56900 5.30600 24.51600 - H 19.00400 6.14300 24.35100 - H 18.09600 5.43900 25.33700 - O 28.92500 6.50100 16.26400 - H 28.44200 6.34000 17.07400 - H 28.40600 6.07000 15.58500 - O 5.23800 24.83300 13.70700 - H 5.89400 24.94500 14.39400 - H 4.61100 25.54000 13.85600 - O 12.90300 11.76600 6.25000 - H 12.95900 11.27600 7.07100 - H 13.77000 12.15900 6.14700 - O 28.86000 21.22200 15.52500 - H 29.37800 20.73400 16.16500 - H 29.36100 21.15400 14.71100 - O 3.73100 20.54800 22.94200 - H 4.12200 21.39300 23.16200 - H 3.76900 20.50800 21.98600 - O 5.98400 20.04600 14.68900 - H 5.56000 19.32400 14.22500 - H 6.12400 19.71100 15.57500 - O 6.57300 27.90200 5.58200 - H 7.33400 27.38000 5.32400 - H 5.95700 27.26400 5.94200 - O 22.53000 12.23600 27.10300 - H 22.31900 13.07700 26.69800 - H 22.29500 12.34700 28.02400 - O 10.75800 7.94200 30.41800 - H 11.26400 7.28500 29.94000 - H 10.22000 8.36300 29.74800 - O 4.07100 22.04200 11.54500 - H 3.22700 21.65100 11.31900 - H 4.09100 22.03000 12.50200 - O 5.89000 3.66700 24.99900 - H 5.40800 4.34400 25.47400 - H 5.94000 3.99300 24.10100 - O 9.87400 3.10400 23.76400 - H 10.21300 3.91600 24.14100 - H 10.16500 3.12400 22.85200 - O 27.60200 15.96600 8.65400 - H 27.53900 16.34300 7.77600 - H 27.14200 16.59000 9.21500 - O 1.36000 21.40000 11.01000 - H 1.17900 21.08600 11.89600 - H 0.61800 21.96800 10.80100 - O 20.61400 5.14300 30.38100 - H 20.62000 6.10000 30.37100 - H 21.41000 4.90300 30.85400 - O 23.83900 7.99700 5.10100 - H 24.67000 7.93500 5.57200 - H 23.17300 7.97700 5.78700 - O 22.99600 3.07000 5.22500 - H 23.68600 3.68000 4.96400 - H 22.55200 2.84600 4.40800 - O 3.39900 14.02700 1.61400 - H 4.21000 14.51000 1.77500 - H 3.17700 13.64300 2.46200 - O 8.84800 17.79700 4.62000 - H 7.89200 17.82800 4.58600 - H 9.04900 17.56900 5.52800 - O 27.92000 8.37100 2.06100 - H 27.80500 9.17300 1.55200 - H 28.81500 8.42500 2.39500 - O 9.76200 25.37800 10.02300 - H 9.42700 25.30700 10.91700 - H 9.56700 24.52900 9.62600 - O 3.59100 26.78200 26.89800 - H 4.54300 26.80400 26.99500 - H 3.25700 26.95800 27.77800 - O 2.95000 8.71400 7.22200 - H 2.87800 8.04000 6.54700 - H 3.89100 8.80800 7.36900 - O 14.46200 25.80600 18.54900 - H 15.09900 25.16300 18.86000 - H 14.32600 26.38900 19.29500 - O 8.44300 21.34300 26.74700 - H 8.98400 21.90200 27.30400 - H 9.04600 20.67800 26.41700 - O 20.72600 9.43900 5.23200 - H 21.30100 9.29700 5.98400 - H 19.92300 9.79900 5.60900 - O 18.88000 3.19400 2.98100 - H 18.47200 3.28500 3.84200 - H 19.63000 3.78800 3.00600 - O 22.26200 11.88800 30.12000 - H 21.36600 11.72200 30.41500 - H 22.64700 11.01700 30.02200 - O 4.42400 8.56400 25.53100 - H 4.70400 9.40100 25.16100 - H 3.63400 8.33700 25.03900 - O 28.88000 18.74900 3.07500 - H 28.14900 18.23500 2.73100 - H 29.38300 18.12700 3.60100 - O 29.14600 14.89300 27.25800 - H 29.45100 15.31300 28.06200 - H 29.50400 15.43400 26.55400 - O 26.00800 6.85100 20.73900 - H 26.08200 7.07400 21.66700 - H 25.11600 6.51800 20.64400 - O 13.23500 1.68100 8.66000 - H 13.24100 2.55500 8.27000 - H 14.15100 1.40300 8.64200 - O 14.83000 2.51400 25.40600 - H 14.11800 2.30900 24.80000 - H 15.44700 1.79000 25.30500 - O 2.33700 12.82200 3.91100 - H 1.59000 12.35000 3.54300 - H 2.59800 12.30200 4.67100 - O 10.57600 0.70900 24.92800 - H 10.13800 1.54100 24.74900 - H 10.56500 0.63300 25.88300 - O 6.36900 8.33500 27.70600 - H 6.46000 7.38200 27.70000 - H 5.61900 8.50800 27.13600 - O 4.84600 1.12200 19.80700 - H 5.51400 0.47000 20.02000 - H 4.09500 0.88100 20.35000 - O 6.68900 19.77500 17.60500 - H 6.80600 20.42700 18.29600 - H 7.57100 19.62500 17.26600 - O 24.13700 26.18300 28.51300 - H 23.78300 26.83400 29.11900 - H 23.36900 25.82900 28.06500 - O 20.39800 26.12200 17.69400 - H 21.30600 26.01400 17.41000 - H 20.45500 26.23100 18.64300 - O 2.44000 24.78000 25.38000 - H 2.62300 25.58300 25.86900 - H 2.56500 25.02400 24.46300 - O 21.79800 17.03400 26.32300 - H 21.78300 17.99100 26.30100 - H 21.92200 16.81700 27.24700 - O 29.52900 27.68300 0.91700 - H 28.92100 27.86700 1.63200 - H 29.14900 28.12700 0.15900 - O 1.21600 0.18500 29.30800 - H 0.65100 0.24800 28.53800 - H 1.31600 -0.75600 29.45500 - O 9.38600 26.67800 28.59900 - H 10.28500 27.00300 28.55700 - H 8.90200 27.23200 27.98600 - O 29.39500 22.72600 0.00700 - H 28.78200 22.30800 0.61200 - H 29.70100 22.01300 -0.55400 - O 0.77200 10.93000 9.98100 - H 1.50500 10.31300 9.99200 - H 1.15000 11.74400 9.64900 - O 0.81800 17.40200 27.85300 - H 1.72800 17.24400 28.10600 - H 0.78700 18.33500 27.64200 - O 9.55900 22.93100 19.36400 - H 8.97500 22.17400 19.41500 - H 10.28100 22.71700 19.95600 - O 26.25100 10.56400 22.56000 - H 26.96600 11.19000 22.44700 - H 25.45600 11.09400 22.50500 - O 23.77300 18.07600 2.15800 - H 23.37600 18.44500 2.94700 - H 24.02300 17.18700 2.40900 - O 30.75300 28.08800 27.09200 - H 29.82800 28.14800 27.32900 - H 30.75500 27.65400 26.23900 - O 19.34000 26.21800 11.18100 - H 18.72900 26.61000 11.80500 - H 19.73200 25.48600 11.65700 - O 27.43300 7.58000 13.37600 - H 28.15600 7.20900 12.87000 - H 27.77300 8.41300 13.70500 - O 16.90600 14.68900 27.85100 - H 17.07700 15.59700 28.10000 - H 16.79700 14.71800 26.90000 - O 24.01600 26.24400 6.77900 - H 23.45500 25.53500 6.46500 - H 24.17600 26.78400 6.00400 - O 0.73400 27.80200 22.88500 - H 0.42600 27.25200 23.60500 - H 0.59700 28.69800 23.19200 - O 17.46000 2.75200 8.17300 - H 16.84500 3.41900 8.47700 - H 18.29700 3.00100 8.56600 - O 2.34200 15.75700 14.00400 - H 3.20500 15.52300 14.34600 - H 2.12800 16.58300 14.43900 - O 13.03100 24.50900 16.89600 - H 13.55100 25.16400 17.36200 - H 12.76500 24.94600 16.08700 - O 30.53900 8.48600 11.19000 - H 31.42200 8.41400 11.55100 - H 30.09800 7.68600 11.47400 - O 2.80400 6.48000 5.62300 - H 3.66800 6.59200 5.22600 - H 2.84800 5.62700 6.05500 - O 13.79000 26.53100 9.78400 - H 14.09700 26.85500 8.93800 - H 14.42600 26.86700 10.41500 - O 0.76700 5.36100 11.82900 - H 1.52300 5.45000 12.40800 - H 0.26700 4.63200 12.19600 - O 3.80000 0.03400 29.88000 - H 2.86600 0.22000 29.77900 - H 4.05000 0.49400 30.68200 - O 16.39600 27.00800 10.86900 - H 16.42500 26.39800 11.60600 - H 17.12600 27.60700 11.02500 - O 9.90100 26.75100 21.14800 - H 10.15400 26.43800 20.28000 - H 9.47300 27.59100 20.98500 - O 23.42000 0.39600 29.87600 - H 23.09600 1.03300 30.51300 - H 23.40200 0.86300 29.04000 - O 17.03700 5.99900 26.62900 - H 16.78600 6.68900 27.24400 - H 16.49900 5.24800 26.87900 - O 4.28500 22.05900 14.22500 - H 5.05100 22.61000 14.06600 - H 4.64800 21.22900 14.53500 - O 4.07700 17.24100 20.81500 - H 3.32000 17.45700 20.27000 - H 3.70000 16.86100 21.60800 - O 28.86100 13.79000 5.86100 - H 28.65400 13.02700 5.32200 - H 29.81200 13.87600 5.80000 - O 27.61600 10.36000 19.58500 - H 26.94300 10.30000 20.26300 - H 27.12400 10.42000 18.76600 - O 21.63700 1.87800 25.41300 - H 21.57600 2.82000 25.56900 - H 20.75200 1.62000 25.15600 - O 17.84200 15.17800 1.80300 - H 17.40900 14.51800 1.26200 - H 18.72000 14.82800 1.95200 - O 29.61600 22.71500 18.02000 - H 29.70000 21.89600 17.53100 - H 28.86400 22.57400 18.59600 - O 22.86700 23.95600 4.83700 - H 23.44900 23.66000 4.13600 - H 22.15400 24.40400 4.38300 - O 14.99900 0.52100 0.80300 - H 15.54000 1.05900 0.22500 - H 15.02900 0.97100 1.64700 - O 27.76200 27.78600 25.68500 - H 27.60700 28.52700 25.09900 - H 27.34900 28.04200 26.51000 - O 16.49700 19.89000 1.78200 - H 16.22800 19.92700 0.86400 - H 17.45100 19.95500 1.75500 - O 1.52200 21.69600 17.66300 - H 1.38900 21.72000 16.71600 - H 2.08200 20.93300 17.80700 - O 16.25000 3.18900 18.87900 - H 15.53700 3.65400 19.31600 - H 17.02100 3.37500 19.41600 - O 7.11200 25.51100 23.31800 - H 7.31300 24.58100 23.21100 - H 7.58800 25.94200 22.60800 - O 26.14300 25.84500 13.17800 - H 25.20400 25.67500 13.10600 - H 26.48900 25.08300 13.64300 - O 13.00500 5.82400 4.99500 - H 13.44600 6.47200 4.44500 - H 12.96900 6.23100 5.86000 - O 3.08600 10.03000 10.76700 - H 3.40200 9.17000 11.04400 - H 3.86300 10.47200 10.42500 - O 26.52600 4.69700 28.46400 - H 26.38800 4.20200 27.65700 - H 26.23200 5.58300 28.25500 - O 23.32600 26.43100 17.50500 - H 23.94600 26.27900 18.21700 - H 23.87300 26.67500 16.75800 - O 13.25000 1.24500 23.51400 - H 13.84900 0.50500 23.41500 - H 12.38200 0.84600 23.56700 - O 8.48100 4.20400 29.19800 - H 7.59900 3.83500 29.23300 - H 8.94300 3.79300 29.92900 - O 16.68000 8.29900 28.43500 - H 17.52000 8.47900 28.01300 - H 16.02500 8.57000 27.79100 - O 26.85500 1.26100 17.31300 - H 27.15800 1.57100 16.45900 - H 25.94300 1.00900 17.16600 - O 5.39600 3.80800 18.91500 - H 5.97200 3.68100 18.16100 - H 4.96500 2.96100 19.03200 - O 2.12700 3.72300 8.65100 - H 2.65500 3.83100 7.86000 - H 2.26100 2.81000 8.90500 - O 18.55700 26.05900 15.66000 - H 18.89700 25.57400 14.90800 - H 19.32800 26.24300 16.19600 - O 6.32300 21.65900 10.13200 - H 5.91400 21.05300 9.51500 - H 5.60500 21.94800 10.69500 - O 0.54700 11.67600 23.13100 - H 1.48000 11.83600 23.27200 - H 0.32400 12.21300 22.37100 - O 5.34000 25.68500 29.54700 - H 4.96200 26.56200 29.60900 - H 6.24200 25.79100 29.84900 - O 30.46200 28.05100 20.45000 - H 30.80200 27.62100 19.66500 - H 30.85800 27.57100 21.17700 - O 6.22300 21.70200 19.48400 - H 6.04200 22.20400 18.69000 - H 5.36800 21.37100 19.75900 - O 11.78000 5.30700 23.68300 - H 12.44400 4.72400 23.31500 - H 11.23800 5.55600 22.93400 - O 21.38300 26.89700 14.22900 - H 21.01100 26.11700 13.81700 - H 22.29900 26.90000 13.95200 - O 11.50100 25.64100 1.94400 - H 11.51800 25.85600 2.87600 - H 11.48400 26.49100 1.50300 - O 22.98100 19.76300 30.21200 - H 22.95400 19.46400 29.30300 - H 23.20200 18.98000 30.71600 - O 30.01700 3.69300 12.99200 - H 29.56800 4.11900 13.72200 - H 29.31800 3.47000 12.37700 - O 20.42300 0.37000 23.17200 - H 20.14600 -0.22000 23.87300 - H 19.84400 1.12700 23.25300 - O 0.34000 8.13200 7.71500 - H 0.20300 7.20300 7.90000 - H 1.28300 8.26000 7.81200 - O 11.82500 4.77200 26.42900 - H 10.99900 5.20700 26.64100 - H 11.91900 4.88200 25.48300 - O 20.37100 27.82700 5.74300 - H 19.48800 27.46100 5.79400 - H 20.86700 27.34800 6.40700 - O 4.63800 0.34300 17.22800 - H 4.05400 1.07700 17.03800 - H 4.86100 0.44700 18.15300 - O 0.18600 6.48200 4.48600 - H -0.20800 5.99300 5.20800 - H 1.10800 6.56800 4.73100 - O 17.24100 23.02100 15.62400 - H 17.68800 22.18100 15.51600 - H 17.74600 23.63100 15.08600 - O 17.93400 23.54900 25.57100 - H 17.68200 23.38800 26.48100 - H 18.51300 22.81900 25.35100 - O 17.26600 13.42500 30.28100 - H 17.61300 12.53300 30.29300 - H 17.38900 13.71700 29.37700 - O 29.01700 23.49500 22.57500 - H 29.80000 23.09400 22.19800 - H 28.29100 22.97900 22.22500 - O 27.77600 10.76500 0.99000 - H 28.67100 11.05300 1.16800 - H 27.28100 11.57600 0.88000 - O 20.88700 20.06200 1.36400 - H 21.77100 20.21800 1.03100 - H 20.54400 20.93600 1.55000 - O 2.65500 12.14300 26.85300 - H 2.35300 11.40500 26.32500 - H 2.32200 12.91600 26.39700 - O 27.87200 8.14300 8.48000 - H 27.39200 7.97300 7.66900 - H 27.98600 7.28000 8.87600 - O 30.16900 11.72300 19.70600 - H 30.49600 12.16900 18.92400 - H 29.29000 11.43200 19.46500 - O 3.60400 16.82100 29.11900 - H 4.38800 16.44600 29.52000 - H 2.90000 16.22000 29.36500 - O 16.08000 22.94300 8.35400 - H 16.35300 22.38200 9.08000 - H 16.53600 23.77000 8.50600 - O 2.42800 22.53400 27.08400 - H 2.79500 22.67200 27.95700 - H 2.57600 23.36300 26.62800 - O 24.15700 1.92400 24.11300 - H 23.34600 1.67300 24.55600 - H 23.89400 2.61700 23.50700 - O 16.35400 4.57700 14.04100 - H 15.86100 3.76600 14.17000 - H 17.20300 4.40700 14.44900 - O 5.81600 25.82200 3.02400 - H 5.06400 26.39800 3.16300 - H 5.43200 24.95900 2.86900 - O 7.50500 3.88200 16.95700 - H 7.23000 4.03900 16.05400 - H 8.02800 4.65100 17.18500 - O 9.31500 1.17800 6.55100 - H 9.19700 1.52400 7.43600 - H 8.54100 0.63600 6.40100 - O 7.08700 25.07700 15.64700 - H 7.88800 25.00400 15.12700 - H 7.14600 25.94000 16.05500 - O 11.95400 22.59200 21.00900 - H 12.44600 22.32400 20.23300 - H 12.44100 23.34000 21.35600 - O 21.80600 24.21100 29.22200 - H 21.35000 25.05200 29.22500 - H 21.58900 23.82400 28.37400 - O 4.25500 23.34900 2.63500 - H 4.14400 22.91400 3.48100 - H 3.41500 23.77800 2.47300 - O 7.31700 24.75500 19.56700 - H 6.89300 24.48700 18.75100 - H 8.05900 24.15800 19.65800 - O 15.69500 24.25100 2.92400 - H 15.42500 23.33500 2.98800 - H 16.61100 24.21100 2.64700 - O 3.60600 3.87000 6.34900 - H 4.36900 3.34800 6.59800 - H 3.52700 3.74200 5.40400 - O 13.46600 6.39600 14.35400 - H 13.43700 5.63100 14.93000 - H 12.54900 6.57500 14.14700 - O 13.47900 3.42300 6.29200 - H 12.93600 2.81000 5.79700 - H 13.52700 4.20200 5.73800 - O 24.34300 24.49100 9.56200 - H 23.89900 25.28100 9.86900 - H 23.78100 23.77300 9.85200 - O 13.00400 6.91000 7.66200 - H 12.12700 7.27800 7.77000 - H 13.27000 6.66100 8.54800 - O 13.40300 26.99900 13.97400 - H 13.44300 27.80400 13.45800 - H 14.30300 26.85700 14.26800 - O 5.61400 20.06200 25.54700 - H 6.23200 19.95300 24.82500 - H 5.51300 19.18200 25.91000 - O 2.08500 1.16200 26.00700 - H 1.35500 0.66400 26.37400 - H 2.59700 0.51500 25.52200 - O 2.46600 5.06300 17.74600 - H 1.74000 4.88600 18.34400 - H 3.16600 5.39400 18.30800 - O 29.26500 13.01400 15.00900 - H 29.57400 13.89400 15.22300 - H 28.73100 12.75800 15.76100 - O 27.92700 16.54700 6.13600 - H 28.67000 16.98100 5.71700 - H 28.15600 15.61700 6.12400 - O 10.02300 20.41300 5.71900 - H 9.07100 20.38000 5.80600 - H 10.19700 20.05800 4.84700 - O 5.89800 19.76000 2.96400 - H 6.13800 19.04600 3.55400 - H 5.69800 19.32700 2.13400 - O 21.60000 4.44900 26.64000 - H 20.73100 4.40500 27.03900 - H 21.58800 5.25800 26.12900 - O 14.72700 4.50900 27.04000 - H 14.56500 3.68000 26.59100 - H 13.97000 5.05300 26.81900 - O 30.20500 16.73600 19.52700 - H 30.30400 16.87500 18.58500 - H 29.28000 16.91100 19.69900 - O 22.48200 9.51800 23.77200 - H 22.96400 9.30700 22.97200 - H 22.00600 10.32100 23.56000 - O 25.54400 26.71100 0.33200 - H 25.01600 27.50900 0.29400 - H 25.17800 26.15000 -0.35200 - O 26.18800 10.68800 17.22700 - H 26.60000 11.55100 17.26200 - H 26.05400 10.52400 16.29400 - O 30.62000 26.08000 24.61200 - H 29.72100 25.76800 24.50900 - H 30.89800 25.73300 25.46000 - O 30.60100 23.26500 10.86000 - H 30.13400 23.65500 10.12000 - H 31.32400 23.86900 11.03200 - O 30.09500 24.48700 15.78000 - H 29.80000 24.22200 16.65100 - H 30.95900 24.08600 15.68700 - O 18.49700 11.32600 29.36000 - H 18.84900 11.97800 28.75500 - H 18.88200 10.49800 29.07100 - O 30.15800 14.61800 21.23900 - H 30.16400 15.31400 20.58200 - H 31.05000 14.27200 21.22800 - O 22.45700 10.31600 3.02200 - H 22.26100 9.55300 3.56500 - H 23.40200 10.43900 3.11300 - O 30.41700 21.27600 13.16500 - H 30.39100 20.44900 12.68200 - H 30.51200 21.94600 12.48800 - O 29.17900 21.92900 6.23400 - H 28.35200 21.73600 6.67500 - H 28.99600 22.71000 5.71200 - O 21.13200 11.87100 23.82300 - H 21.26300 12.62000 23.24100 - H 20.87700 12.26000 24.66000 - O 29.16600 24.02800 8.41400 - H 28.30400 24.43800 8.34900 - H 29.50300 24.03400 7.51800 - O 16.02500 4.17500 22.99600 - H 16.03900 4.96100 22.45000 - H 16.36600 4.46500 23.84200 - O 25.70900 11.17400 4.44900 - H 25.20500 11.59200 5.14700 - H 26.25200 11.87600 4.09200 - O 6.77300 8.03200 17.26900 - H 7.30700 8.36900 16.55000 - H 7.34500 7.41300 17.72300 - O 29.74800 4.17700 22.69200 - H 30.12500 4.98600 22.34600 - H 28.82900 4.39000 22.85100 - O 13.30000 26.56200 26.31900 - H 13.48300 27.48000 26.52000 - H 13.60500 26.08300 27.08900 - O 19.51300 3.87800 9.31300 - H 19.48300 4.57600 9.96800 - H 20.33000 3.41400 9.49400 - O 6.84000 24.30700 11.48600 - H 6.41000 24.08200 12.31100 - H 7.59900 23.72500 11.44500 - O 15.68300 0.82900 8.73300 - H 16.39300 1.35700 8.36800 - H 16.05800 0.43600 9.52100 - O 28.86500 10.11200 13.65200 - H 29.01100 10.24100 12.71500 - H 28.24300 10.79700 13.89500 - O 27.18100 2.02300 14.45900 - H 26.27700 2.23500 14.69300 - H 27.59500 2.87200 14.30600 - O 27.06900 12.10800 7.29000 - H 27.64900 12.58300 6.69400 - H 27.43200 12.27300 8.16000 - O 28.59600 24.90800 28.14800 - H 29.41900 25.27600 27.82700 - H 28.83000 24.48000 28.97200 - O 9.61400 13.75600 0.71900 - H 9.76000 13.08100 0.05600 - H 10.09500 13.44500 1.48600 - O 23.76000 6.82800 2.25700 - H 24.42000 7.48900 2.04500 - H 23.37500 7.12900 3.07900 - O 4.90100 6.47800 15.39700 - H 4.55400 7.34700 15.19800 - H 5.23200 6.55200 16.29200 - O 29.58300 6.87400 21.98500 - H 28.82700 6.76100 21.40800 - H 29.38700 7.66700 22.48300 - O 29.59700 10.04200 22.59900 - H 30.44400 10.48600 22.64900 - H 29.02600 10.66600 22.15000 - O 21.58700 9.85700 26.54400 - H 21.91300 10.72400 26.78600 - H 21.96900 9.69000 25.68200 - O 13.61400 24.40700 12.51800 - H 14.13100 25.21200 12.47900 - H 13.79700 24.04700 13.38500 - O 27.27300 5.14400 5.90900 - H 26.94900 6.03300 5.76500 - H 26.87200 4.62700 5.21000 - O 30.60700 25.28100 1.09800 - H 30.07700 26.05700 0.91500 - H 30.02900 24.54400 0.90200 - O 27.64900 22.69400 20.22500 - H 26.74900 22.95600 20.02900 - H 27.56400 22.06400 20.94000 - O 2.12500 25.02900 2.16500 - H 2.41400 25.68700 1.53200 - H 1.16900 25.07100 2.13300 - O 29.13700 27.25600 15.21000 - H 29.10900 26.37300 15.58000 - H 30.06900 27.47300 15.17900 - O 26.59900 25.46100 8.38000 - H 26.00500 25.26000 9.10300 - H 26.05600 25.39000 7.59600 - O 17.14000 1.52400 29.07400 - H 17.66000 1.15700 28.35900 - H 17.77400 1.68700 29.77200 - O 11.89900 12.23600 1.89200 - H 11.58100 11.59600 1.25500 - H 12.80000 12.41500 1.62300 - O 27.30800 20.80400 0.58300 - H 26.52700 21.35600 0.61400 - H 27.60900 20.76400 1.49100 - O 28.78700 9.06900 29.34100 - H 28.20900 9.09400 28.57900 - H 28.30900 9.54500 30.02000 - O 10.64500 20.90500 2.88100 - H 9.81200 21.28100 3.16500 - H 11.05700 21.59800 2.36400 - O 24.84700 9.37800 29.76900 - H 25.30600 10.12400 29.38200 - H 25.09500 9.39700 30.69300 - O 12.35500 3.38000 10.57500 - H 11.62200 3.79400 10.12000 - H 12.61600 2.65800 10.00300 - O 12.45200 0.11100 1.09000 - H 12.19400 0.44600 0.23200 - H 13.40800 0.08700 1.06100 - O 10.52300 18.43700 7.55100 - H 9.80900 17.80000 7.49900 - H 10.33000 19.06900 6.85900 - O 6.63400 27.36400 20.32000 - H 6.82100 26.44000 20.15700 - H 7.47600 27.80400 20.20200 - O 26.02900 1.56200 2.08200 - H 26.53500 1.87500 1.33200 - H 25.12100 1.56900 1.77900 - O 11.52500 26.45100 4.67600 - H 10.74300 26.49300 5.22600 - H 12.09100 27.14700 5.01000 - O 18.57100 0.81800 10.79600 - H 18.86200 0.80100 11.70700 - H 19.25600 1.30200 10.33400 - O 29.19500 19.16100 6.29300 - H 29.39100 20.08200 6.11800 - H 28.24600 19.09300 6.18400 - O 8.03100 6.09600 25.43700 - H 8.03700 5.68300 24.57400 - H 7.12700 6.01000 25.73800 - O 16.02500 21.94300 17.82700 - H 15.58900 21.27700 17.29700 - H 16.45900 22.51100 17.19000 - O 7.82300 22.99800 28.86600 - H 7.52900 23.83100 29.23400 - H 8.71800 22.89600 29.18900 - O 6.83500 1.17300 14.15000 - H 7.33500 0.46800 13.73800 - H 6.78400 0.92200 15.07200 - O 5.39200 23.16300 6.64200 - H 5.05600 22.53400 6.00400 - H 4.90200 22.97600 7.44300 - O 29.69100 2.62700 4.02700 - H 30.09000 3.21900 3.38900 - H 29.66900 3.13000 4.84100 - O 6.69400 14.14100 1.45800 - H 6.64700 14.80800 2.14200 - H 7.57000 14.24000 1.08600 - O 7.35000 11.61900 29.72600 - H 6.53600 12.04800 29.46100 - H 7.99100 11.89600 29.07200 - O 15.18000 4.56400 8.36200 - H 14.86800 5.09300 7.62800 - H 14.88500 5.03700 9.14100 - O 22.12800 26.08600 26.88500 - H 22.30600 25.55600 26.10900 - H 21.56000 26.78900 26.57000 - O 23.96500 13.18200 5.72500 - H 23.54700 13.92900 6.15300 - H 23.59700 12.41600 6.16600 - O 18.85600 2.45100 24.07500 - H 17.93400 2.23700 23.93000 - H 18.83800 3.29500 24.52500 - O 25.21300 12.46100 24.91300 - H 26.08700 12.85200 24.91000 - H 24.61700 13.20500 24.82700 - O 10.37000 5.48300 4.07100 - H 10.12800 4.56200 4.16700 - H 11.24100 5.54400 4.46300 - O 27.72400 5.73000 9.90900 - H 26.77200 5.81300 9.85100 - H 27.89600 4.80800 9.72000 - O 26.32000 7.76700 23.34500 - H 26.23000 8.70700 23.18800 - H 25.63600 7.56400 23.98200 - O 2.46700 16.44700 23.35000 - H 1.58400 16.16100 23.58400 - H 3.04000 15.76100 23.69100 - O 8.25400 1.54100 17.94800 - H 7.84000 2.38900 17.78400 - H 8.40300 1.52700 18.89400 - O 12.30800 22.88300 1.97300 - H 12.51200 22.66600 2.88300 - H 12.22200 23.83700 1.96900 - O 23.08600 4.92500 13.30700 - H 22.22500 4.65000 12.99100 - H 22.92300 5.75400 13.75600 - O 30.68900 1.43300 6.55600 - H 30.39600 1.16200 5.68600 - H 31.64400 1.41800 6.50400 - O 16.54700 25.38500 13.26200 - H 17.45500 25.17100 13.47700 - H 16.10300 25.42200 14.10900 - O 13.68500 3.99000 20.02800 - H 13.41500 3.09200 19.83900 - H 13.54600 4.09000 20.97000 - O 8.14500 0.51700 27.10300 - H 7.25600 0.62700 27.44000 - H 8.10200 0.84000 26.20300 - O 28.32000 3.20400 10.95800 - H 28.81700 2.91300 10.19400 - H 27.46100 2.79400 10.85600 - O 27.39800 4.91400 14.27700 - H 26.92800 5.56600 13.75800 - H 26.71000 4.43600 14.74000 - O 1.24200 22.21500 6.04600 - H 1.29900 21.62800 6.80000 - H 0.31300 22.21500 5.81200 - O 28.03300 25.78900 4.05800 - H 27.45300 25.51200 3.34900 - H 27.95800 26.74300 4.06900 - O 29.35500 1.47200 22.37200 - H 29.59600 2.38400 22.21100 - H 29.54100 1.02600 21.54600 - O 6.23500 27.08400 10.71700 - H 5.78900 26.25700 10.89900 - H 6.65200 26.94900 9.86600 - O 17.03100 24.69600 23.28000 - H 17.40900 24.36000 24.09300 - H 17.43900 24.17100 22.59200 - O 28.41300 11.04700 9.76400 - H 27.52300 10.98600 10.11100 - H 28.65400 11.96600 9.88400 - O 26.16900 11.56900 10.79100 - H 25.76200 12.40800 11.00300 - H 25.97700 11.01200 11.54500 - O 26.15100 25.08600 26.84300 - H 27.03800 25.13900 27.19900 - H 25.63000 25.65000 27.41400 - O 18.36800 19.59700 28.03200 - H 18.96600 19.26000 27.36600 - H 17.92000 18.82100 28.36700 - O 2.35300 3.99100 25.97600 - H 2.02300 3.10300 25.84000 - H 1.68600 4.41400 26.51600 - O 8.21700 27.50800 12.78400 - H 8.88500 27.98400 12.29000 - H 7.52700 27.33000 12.14400 - O 28.36900 19.45800 26.14900 - H 27.83700 20.24600 26.04300 - H 29.13700 19.61200 25.59900 - O 12.58700 18.10800 0.09000 - H 13.21700 18.00500 -0.62400 - H 11.75900 17.79500 -0.27500 - O 8.96400 9.37600 28.76000 - H 8.29700 9.99800 29.05100 - H 8.48400 8.74500 28.22400 - O 6.58500 8.45900 2.42900 - H 6.48400 9.00300 1.64800 - H 7.45700 8.07400 2.34200 - O 4.00100 3.73800 10.57100 - H 3.18200 4.23000 10.51300 - H 3.97000 3.13200 9.83100 - O 30.39200 8.84900 3.23900 - H 31.15900 9.22800 2.80900 - H 30.75500 8.24600 3.88700 - O 5.31200 14.75900 29.68400 - H 5.89300 14.54400 30.41400 - H 4.85400 13.94000 29.49300 - O 27.61200 23.69900 14.57300 - H 28.43200 24.15200 14.77000 - H 27.77900 22.78700 14.81300 - O 14.59900 7.73900 30.24900 - H 15.16500 7.89300 29.49200 - H 13.81200 7.33700 29.88300 - O 27.45400 12.80700 13.13500 - H 27.59200 13.29100 12.32100 - H 28.23900 12.98100 13.65300 - O 18.08700 21.40200 30.13500 - H 18.73200 20.99400 29.55800 - H 17.33500 20.81100 30.11100 - O 22.98300 26.95700 10.56700 - H 22.19200 26.98500 10.02900 - H 23.57200 27.59200 10.15900 - O 25.43700 9.36500 12.28100 - H 24.52100 9.09100 12.23700 - H 25.92100 8.55500 12.44300 - O 9.20800 25.45500 14.08900 - H 9.89100 25.67400 14.72300 - H 8.92800 26.29900 13.73700 - O 0.98900 25.86100 9.05300 - H 0.56000 25.68800 8.21500 - H 1.85200 26.19900 8.81400 - O 9.94000 2.49200 13.03200 - H 9.21200 2.94300 12.60400 - H 9.80900 2.66000 13.96500 - O 20.40100 11.03900 1.50200 - H 21.16000 10.85500 2.05500 - H 19.66200 10.65600 1.97500 - O 24.30200 15.53400 3.13500 - H 23.37900 15.27900 3.13300 - H 24.76900 14.73800 3.39100 - O 15.95400 27.38500 15.28500 - H 16.85300 27.06100 15.24000 - H 15.90500 27.83900 16.12600 - O 14.59000 0.61100 27.80600 - H 15.22800 0.03500 28.22800 - H 15.08800 1.39700 27.58400 - O 19.26900 13.08300 27.47000 - H 18.45500 13.55800 27.29900 - H 19.96100 13.70800 27.25400 - O 2.31200 20.11000 0.35900 - H 1.57600 20.00500 0.96200 - H 2.09800 20.89300 -0.14700 - O 7.56900 16.25300 28.48300 - H 6.80700 15.68400 28.58500 - H 7.33600 16.83700 27.76100 - O 24.83800 5.05200 4.34000 - H 25.44000 4.62500 3.73000 - H 24.50400 5.80800 3.85700 - O 0.97400 22.78700 0.39400 - H 0.12100 23.11000 0.10300 - H 0.96500 22.91000 1.34300 - O 0.98300 27.07200 18.29500 - H 1.86500 26.70800 18.21800 - H 0.79100 27.42000 17.42400 - O 7.63200 25.37000 0.25900 - H 7.65100 25.31400 1.21400 - H 8.44900 24.95800 -0.02200 - O 9.97600 2.65900 4.15000 - H 10.81300 2.37100 3.78500 - H 9.88200 2.15700 4.95900 - O 15.00100 1.46400 3.37100 - H 15.25400 0.57700 3.62800 - H 15.45500 2.03200 3.99300 - O 18.58600 0.16400 13.44600 - H 18.57000 0.98300 13.94100 - H 18.98200 -0.46900 14.04600 - O 26.80500 17.03500 29.34400 - H 27.13100 17.92700 29.45700 - H 26.62700 16.96100 28.40700 - O 22.30500 25.08200 20.10500 - H 23.23300 25.13700 19.88000 - H 21.99100 25.98500 20.05200 - O 7.29300 5.53100 5.46300 - H 6.76400 5.28100 4.70500 - H 8.19800 5.45700 5.15900 - O 4.97000 9.54200 22.08800 - H 5.43000 10.05000 21.41900 - H 5.43400 8.70600 22.11600 - O 14.08600 24.76600 28.27000 - H 14.09600 25.09300 29.17000 - H 13.81100 23.85300 28.35000 - O 0.48200 13.50200 6.58900 - H 1.13500 12.80200 6.59800 - H 0.04500 13.43300 7.43800 - O 7.53500 3.51600 11.73800 - H 6.69800 3.59300 12.19700 - H 7.42500 2.75700 11.16600 - O 24.17200 15.20700 27.36700 - H 24.58400 16.06600 27.27200 - H 23.84400 15.00000 26.49200 - O 8.90500 13.72100 3.64000 - H 8.47200 14.36200 4.20300 - H 9.31600 13.10700 4.24800 - O 27.28700 3.43800 7.84500 - H 26.34000 3.31200 7.78200 - H 27.47700 4.14200 7.22600 - O 28.33800 12.59400 22.39700 - H 28.90000 13.25200 21.98800 - H 28.50600 12.68600 23.33500 - O 10.43400 23.65600 12.18100 - H 10.11000 22.83600 12.55300 - H 10.14700 24.32900 12.79900 - O 20.02200 13.89700 0.92700 - H 20.94400 13.76900 0.70300 - H 19.74000 13.04900 1.27100 - O 19.57700 20.01400 19.68200 - H 20.09200 20.74900 19.35000 - H 20.22700 19.35400 19.92100 - O 6.40000 9.29800 0.01200 - H 6.27400 8.81300 -0.80300 - H 6.58200 10.19500 -0.26800 - O 19.92200 27.40300 25.89700 - H 18.99600 27.16700 25.84800 - H 19.96300 28.07000 26.58300 - O 6.15700 3.05900 21.58700 - H 5.39300 2.67600 22.01600 - H 5.81800 3.41100 20.76400 - O 22.77000 15.36000 29.66200 - H 23.34300 15.36700 28.89500 - H 23.06700 14.61000 30.17700 - O 4.89800 20.54000 7.74700 - H 5.06300 19.62800 7.50500 - H 4.03200 20.73000 7.38700 - O 20.17200 19.92500 5.16900 - H 20.55900 20.72200 5.53300 - H 20.86300 19.55300 4.62100 - O 24.62000 27.57000 4.37900 - H 24.63300 26.80000 3.81100 - H 25.27300 28.15900 3.99900 - O 4.85700 11.62000 9.66900 - H 4.97200 11.79800 8.73600 - H 5.56500 12.10400 10.09400 - O 23.98800 22.56200 2.91300 - H 24.16200 22.90100 2.03500 - H 23.96100 21.61200 2.80300 - O 25.30800 22.67400 27.91400 - H 25.98500 22.45300 27.27500 - H 25.19600 23.62100 27.82700 - O 1.74400 15.51300 0.12900 - H 1.47300 14.72700 -0.34600 - H 2.27900 15.18500 0.85100 - O 0.89000 8.54700 21.46900 - H 0.09000 8.06200 21.67100 - H 1.55100 8.17000 22.04900 - O 25.60400 17.15700 4.86000 - H 25.16600 16.45200 4.38200 - H 26.24700 16.71000 5.41000 - O 22.97000 21.55300 27.07100 - H 23.82100 21.98900 27.11300 - H 22.37400 22.22400 26.73800 - O 3.19300 2.78600 16.38700 - H 2.86200 3.58800 16.79000 - H 2.70300 2.70900 15.56800 - O 27.47600 13.86800 25.40800 - H 28.09900 14.09500 26.09900 - H 27.17100 14.71100 25.07400 - O 18.64100 27.41100 3.20300 - H 18.25800 27.18900 4.05100 - H 18.56100 28.36400 3.14600 - O 12.53100 6.10500 29.12900 - H 12.23200 5.78900 28.27700 - H 12.88800 5.32900 29.56100 - O 3.68800 17.36300 8.55800 - H 4.18500 17.65000 7.79200 - H 3.99600 16.47200 8.72400 - O 7.27900 20.29400 6.00300 - H 6.56400 20.42900 6.62600 - H 7.05500 19.47700 5.55600 - O 26.33200 7.81900 6.31300 - H 25.96100 8.44100 6.93900 - H 26.58800 8.35700 5.56300 - O 30.17800 6.66500 29.61800 - H 30.10600 6.51100 28.67600 - H 29.76100 7.51600 29.75400 - O 14.38500 20.65200 5.60800 - H 14.58000 19.73500 5.80200 - H 15.16400 21.12800 5.89700 - O 30.24000 16.72200 4.29600 - H 30.95600 16.11300 4.47800 - H 29.64000 16.22600 3.73700 - O 11.98600 21.99600 6.71000 - H 12.69800 21.44200 6.39000 - H 11.18900 21.53300 6.45300 - O 23.58700 8.18200 21.54500 - H 23.54600 7.23300 21.42300 - H 23.87800 8.52000 20.69800 - O 7.62800 6.27600 12.44800 - H 7.00700 6.17900 11.72600 - H 7.41900 5.55600 13.04300 - O 29.87300 22.58000 26.48200 - H 30.47100 22.42900 25.75000 - H 29.26100 21.84500 26.44700 - O 10.15100 7.18000 11.51900 - H 10.58000 7.53100 12.30000 - H 9.30000 6.87100 11.83200 - O 3.28400 12.39400 12.47000 - H 3.37000 11.81500 13.22700 - H 3.67800 11.90400 11.74800 - O 30.25100 4.61100 6.37000 - H 29.39900 4.99700 6.57400 - H 30.64700 4.43800 7.22400 - O 7.22500 22.56400 23.44500 - H 8.14300 22.73100 23.22900 - H 7.10000 21.63400 23.25300 - O 31.13200 12.77700 17.51600 - H 31.54800 12.59700 16.67300 - H 31.70800 13.41600 17.93600 - O 16.81900 17.66900 29.51800 - H 17.09000 17.44400 30.40800 - H 16.22300 16.96400 29.26400 - O 2.36200 23.87600 13.39300 - H 3.23200 23.54600 13.61800 - H 2.43800 24.82700 13.47200 - O 9.50600 4.66800 10.24000 - H 8.85500 4.45000 10.90700 - H 9.97500 5.42100 10.59900 - O 28.27900 6.50200 19.15800 - H 27.40900 6.64700 19.53000 - H 28.33300 5.55400 19.04000 - O 17.51900 5.80800 30.14600 - H 17.68400 6.72000 30.38500 - H 18.03700 5.30000 30.77000 - O 27.78600 25.69800 20.12900 - H 28.23400 26.02500 19.34800 - H 28.06500 24.78500 20.20000 - O 6.58800 5.82000 7.93700 - H 6.85800 4.97300 8.29200 - H 6.78300 5.76100 7.00200 - O 27.75000 1.91200 24.53900 - H 28.28100 1.90400 23.74300 - H 27.47200 2.82300 24.63200 - O 29.89700 8.71200 19.14100 - H 29.08400 9.18400 19.32000 - H 29.61300 7.82800 18.90800 - O 5.03300 15.10200 12.05000 - H 4.49500 14.91800 11.28000 - H 5.80200 14.54200 11.94400 - O 5.54300 1.01000 27.97200 - H 4.91900 0.67200 28.61500 - H 5.30100 1.93000 27.86400 - O 1.32200 15.05300 18.35100 - H 0.65600 15.53900 17.86500 - H 2.15300 15.34100 17.97400 - O 5.44200 9.58100 7.16800 - H 5.67600 10.35600 6.65700 - H 5.91700 9.68600 7.99200 - O 13.84300 26.92800 20.88800 - H 14.45100 27.66000 20.99000 - H 12.99000 27.34100 20.75800 - O 5.75300 16.25300 2.82000 - H 5.80200 16.65600 3.68600 - H 5.17800 16.83200 2.31800 - O 24.82200 27.19000 25.45200 - H 24.21900 27.38000 24.73400 - H 24.32700 27.40200 26.24400 - O 7.96600 3.24700 8.48100 - H 7.51400 2.57800 8.99600 - H 8.49400 3.72500 9.12100 - O 29.83200 16.57500 9.96200 - H 30.70100 16.65300 9.56900 - H 29.25900 16.34100 9.23200 - O 26.32400 7.15400 27.43200 - H 26.39900 8.09800 27.56800 - H 25.60300 7.05800 26.80900 - O 12.00300 0.64900 6.49700 - H 11.05300 0.61400 6.39300 - H 12.13700 0.80300 7.43200 - O 3.55200 23.32500 16.41700 - H 2.82100 22.94300 16.90300 - H 3.68100 22.73400 15.67500 - O 1.59300 17.27400 2.29800 - H 1.38700 16.90000 1.44100 - H 1.35100 16.59000 2.92200 - O 3.33400 19.53900 4.75000 - H 3.97800 19.29600 4.08500 - H 3.50300 18.93800 5.47700 - O 4.46600 24.50100 20.32300 - H 4.36600 24.62000 19.37900 - H 5.41200 24.44400 20.45800 - O 10.08900 3.16000 0.83500 - H 10.97500 3.52400 0.84900 - H 10.06000 2.57400 1.59100 - O 7.15000 11.62800 2.74300 - H 7.58400 12.43500 3.02000 - H 6.46200 11.92000 2.14500 - O 24.98500 3.72200 19.58600 - H 24.49900 4.42000 20.02500 - H 25.00700 3.00800 20.22300 - O 16.62900 22.30300 5.75800 - H 17.37800 22.79400 5.42100 - H 16.36000 22.78300 6.54100 - O 17.66000 8.56800 0.52800 - H 17.00300 8.53600 -0.16700 - H 17.98600 9.46800 0.50800 - O 19.31700 20.56000 22.35600 - H 20.09700 20.08700 22.64700 - H 19.12700 20.19800 21.49100 - O 19.06900 2.62800 5.75500 - H 19.57700 1.84300 5.55200 - H 18.58800 2.40200 6.55200 - O 24.41300 10.53100 19.72300 - H 24.63600 10.46800 18.79500 - H 24.88800 11.30300 20.03200 - O 25.17800 9.68000 25.19800 - H 25.36100 10.60200 25.01700 - H 24.23800 9.58800 25.04200 - O 29.80700 16.50800 29.41500 - H 30.65700 16.84300 29.12700 - H 29.25500 17.28600 29.48900 - O 24.62200 5.85500 10.96600 - H 24.43900 6.77000 11.18000 - H 24.34700 5.36700 11.74200 - O 15.78100 1.92100 5.77500 - H 14.86500 2.02300 6.03200 - H 16.26600 2.46300 6.39800 - O 13.03000 22.29400 18.59300 - H 13.81800 21.84900 18.28000 - H 13.00100 23.11000 18.09300 - O 1.64600 2.51900 1.30300 - H 1.53800 2.56100 0.35300 - H 1.02700 3.16400 1.64400 - O 10.49900 25.37900 18.69700 - H 11.15300 25.19800 18.02200 - H 10.13900 24.52000 18.91800 - O 23.34400 19.91900 20.94200 - H 22.87100 19.09000 21.00700 - H 22.68100 20.55300 20.66900 - O 20.71300 21.73400 17.96200 - H 21.43400 22.36400 17.95200 - H 20.66900 21.40600 17.06400 - O 27.59600 25.18600 0.95500 - H 26.93400 25.86600 0.83200 - H 27.62300 24.72400 0.11700 - O 23.87900 13.59800 1.12100 - H 23.44800 12.86400 0.68100 - H 23.52600 13.58400 2.01000 - O 1.40200 18.10900 15.17100 - H 2.14300 18.36300 15.72200 - H 1.40400 18.74700 14.45800 - O 20.79800 7.37100 3.32000 - H 20.67700 8.14600 3.86800 - H 19.92600 6.98200 3.25900 - O 3.72500 27.58700 24.29400 - H 3.85000 27.02100 23.53200 - H 4.26300 27.18900 24.97900 - O 2.02000 6.66300 27.06900 - H 1.51700 7.43000 27.34300 - H 1.95800 6.05900 27.80800 - O 4.88200 25.98800 6.48600 - H 4.35700 25.75900 5.71900 - H 5.33100 25.17500 6.71900 - O 26.34400 12.88500 0.13200 - H 26.23600 12.47100 -0.72500 - H 25.45000 13.02800 0.44300 - O 21.89300 22.02200 20.84300 - H 22.45700 22.25000 21.58200 - H 21.51000 22.85500 20.56800 - O 4.76800 24.27400 9.65400 - H 4.27400 23.54800 10.03500 - H 5.61100 24.25300 10.10700 - O 23.42200 1.92700 1.50900 - H 23.29700 2.87400 1.44300 - H 22.74600 1.63800 2.12200 - O 22.93700 4.55900 0.83300 - H 23.52800 5.23000 1.17400 - H 22.97800 4.66400 -0.11800 - O 30.88000 4.23800 26.88700 - H 30.83800 3.69400 26.10000 - H 30.35700 5.01000 26.67200 - O 11.29800 26.24800 15.53100 - H 12.10100 26.59500 15.14400 - H 10.83200 27.02100 15.85000 - O 13.65700 4.17900 16.50900 - H 14.33300 4.11900 17.18400 - H 13.91000 3.52500 15.85800 - O 29.41500 6.32400 11.88500 - H 30.20200 5.80000 12.03400 - H 28.92100 5.83300 11.22800 - O 12.90300 27.99000 17.54200 - H 13.09800 27.06200 17.67200 - H 13.75300 28.39000 17.36000 - O 12.55100 1.22800 20.27300 - H 12.41300 0.97200 19.36100 - H 11.78100 1.75100 20.49400 - O 21.82900 19.50800 23.55400 - H 22.57400 20.10100 23.65000 - H 22.01300 19.02200 22.74900 - O 10.84900 8.75700 5.63300 - H 10.34900 9.34000 6.20400 - H 10.33300 7.95100 5.60200 - O 0.34000 6.74400 24.67300 - H -0.58100 6.98800 24.76500 - H 0.64400 6.61500 25.57200 - O 23.68100 2.94500 17.42700 - H 23.09000 2.23000 17.66100 - H 23.99700 3.27900 18.26600 - O 0.84000 25.62300 5.98100 - H 0.31100 24.91300 5.61700 - H 0.54100 26.40600 5.51900 - O 9.54300 10.29600 2.93300 - H 9.61500 9.54100 2.35000 - H 8.94900 10.89400 2.47900 - O 3.73000 4.70100 23.59700 - H 3.72500 3.76500 23.39900 - H 3.22900 4.77700 24.40900 - O 3.40000 18.98700 10.95700 - H 3.56100 18.63200 10.08300 - H 2.80400 19.72200 10.81100 - O 1.85800 9.56000 13.21000 - H 2.58000 9.34800 13.80100 - H 2.27300 10.02000 12.48000 - O 1.90100 9.48700 2.75000 - H 2.70500 9.78200 3.17700 - H 2.20200 8.93300 2.03000 - O 14.95700 27.02700 23.57900 - H 15.60000 26.38800 23.88800 - H 14.82400 26.80600 22.65800 - O 1.05600 14.47900 26.17800 - H 0.70600 14.62900 25.30000 - H 0.81900 15.26600 26.66900 - O 16.58900 0.64900 24.69700 - H 17.10000 -0.07300 25.06400 - H 15.89600 0.22100 24.19400 - O 17.55400 2.30700 21.23900 - H 18.45100 2.55800 21.01900 - H 17.31300 2.88800 21.96100 - O 30.05200 10.41400 6.97400 - H 30.64900 9.68400 6.80700 - H 29.69800 10.63700 6.11200 - O 26.72300 10.03100 27.48000 - H 26.33000 9.79800 26.63900 - H 26.45500 10.93800 27.62700 - O 10.38100 11.91200 29.23000 - H 11.25500 12.08100 28.87800 - H 10.23600 10.97900 29.07200 - O 18.25200 22.95800 21.59300 - H 18.53500 22.14600 22.01300 - H 18.62900 22.91800 20.71400 - O 0.62100 27.32500 11.47400 - H -0.22500 26.96900 11.74700 - H 0.92300 26.72700 10.79000 - O 3.80300 11.54300 0.25200 - H 3.70100 12.37800 0.70700 - H 3.33000 10.91400 0.79600 - O 24.95100 22.78500 7.65500 - H 25.25100 23.40800 6.99400 - H 24.90300 23.29700 8.46200 - O 1.21600 21.86200 14.98200 - H 0.45400 21.72000 14.41900 - H 1.79900 22.41400 14.46000 - O 12.49800 19.43100 3.95000 - H 11.86400 19.88400 3.39400 - H 12.93100 20.13000 4.44000 - O 25.26100 9.70600 2.03600 - H 26.01000 9.13500 1.86600 - H 25.48300 10.15500 2.85200 - O 21.25500 14.29300 25.81100 - H 21.22500 14.21900 24.85800 - H 21.53200 15.19500 25.97400 - O 5.10500 6.99600 4.02300 - H 5.16400 6.09100 3.71700 - H 5.75900 7.46700 3.50600 - O 17.50200 3.39400 11.47600 - H 17.13000 3.07200 12.29700 - H 17.87700 2.61700 11.06200 - O 28.26800 0.58000 3.51600 - H 27.55400 1.00300 3.04000 - H 28.85000 1.29900 3.76400 - O 30.53000 24.69500 19.87400 - H 30.24300 23.99800 19.28300 - H 30.78900 25.41000 19.29200 - O 30.62900 12.09600 11.92000 - H 30.93500 11.91800 11.03100 - H 31.17100 12.82600 12.21800 - O 0.92600 9.31100 28.02900 - H 0.53000 10.10900 28.38100 - H 0.97200 9.46400 27.08500 - O 2.03400 9.80000 17.58100 - H 1.78300 9.33100 16.78500 - H 2.95600 9.57700 17.71000 - O 25.09200 25.27900 19.30600 - H 25.87700 25.65000 19.70900 - H 25.42400 24.71700 18.60600 - O 19.54700 9.01800 28.33200 - H 20.18900 9.27100 27.66900 - H 19.95600 8.28800 28.79600 - O 21.02900 1.57300 12.77000 - H 20.73900 2.44300 13.04300 - H 20.34400 0.98300 13.08400 - O 28.22500 24.28400 24.92300 - H 28.49800 23.91700 24.08200 - H 28.93000 24.04900 25.52700 - O 8.56800 1.41500 20.72500 - H 9.32100 1.91800 21.03700 - H 7.81300 1.83400 21.13800 - O 14.77500 23.84000 14.82900 - H 14.38100 23.70000 15.69100 - H 15.59300 23.34500 14.85600 - O 14.27700 6.44200 2.28000 - H 13.73200 5.77800 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22.72400 0.98600 12.89800 + O 16.39300 4.85900 2.85300 + H 15.81600 4.13400 2.61300 + H 15.81000 5.61400 2.92600 + O 3.46400 25.52600 22.60000 + H 2.59100 25.19100 22.39100 + H 3.94600 25.46600 21.77500 + O 12.43000 2.12000 2.80000 + H 12.16600 1.35800 2.28500 + H 13.33500 1.93800 3.05100 + O 28.92100 27.33900 18.17900 + H 29.61100 27.91900 18.50100 + H 28.41700 27.88200 17.57200 + O 29.36300 16.85600 25.09100 + H 28.97400 17.68500 25.36900 + H 28.69100 16.44700 24.54500 + O 29.98300 20.41100 22.35200 + H 29.08400 20.74000 22.35400 + H 30.10000 20.02900 23.22100 + O 29.61800 0.92500 12.22900 + H 30.17900 0.88600 11.45400 + H 29.83600 1.76000 12.64100 + O 15.23900 1.93500 14.20800 + H 14.42200 1.78300 13.73300 + H 15.67600 1.08400 14.21200 + O 3.92400 1.59100 8.83100 + H 3.63400 0.68900 8.97100 + H 4.20400 1.61300 7.91600 + O 22.90500 21.66000 6.09600 + H 23.58200 21.77800 6.76200 + H 22.91000 22.47900 5.60100 + O 1.81300 19.94500 27.23300 + H 2.11200 19.64100 26.37600 + H 2.14300 20.84100 27.29800 + O 16.11900 10.27300 8.18800 + H 15.51300 9.87900 7.56000 + H 16.56800 10.95600 7.69000 + O 25.81300 24.13300 16.99300 + H 26.71600 24.10700 16.67600 + H 25.28000 24.03500 16.20400 + O 0.25100 5.43000 9.06600 + H 0.30800 5.64400 9.99800 + H 0.92900 4.76700 8.93200 + O 29.87800 20.96300 9.13900 + H 29.89900 21.90100 8.95200 + H 29.18000 20.62200 8.57900 + O 13.89100 24.59900 21.96300 + H 14.49100 24.06400 21.44300 + H 13.88700 25.45000 21.52400 + O 1.43800 14.11500 12.10300 + H 2.18900 13.52400 12.05400 + H 1.73200 14.83100 12.66700 + O 30.39600 12.63300 2.31000 + H 29.99600 13.18100 1.63400 + H 31.12000 12.19300 1.86400 + O 7.56300 2.86100 2.92000 + H 8.37200 3.20100 3.30200 + H 7.82600 2.04800 2.48800 + O 5.63800 2.20400 6.52800 + H 6.35300 2.84000 6.51400 + H 5.94300 1.48800 5.97200 + O 7.15800 27.53600 16.63300 + H 7.89700 27.96000 17.06900 + H 6.38500 27.90700 17.05900 + O 20.83700 23.40200 26.95900 + H 20.65400 24.29700 26.67500 + H 20.40700 22.85000 26.30600 + O 25.78700 17.04700 26.30000 + H 25.90800 17.05400 25.35000 + H 25.76700 17.97100 26.54500 + O 24.84000 3.80500 15.19700 + H 24.21800 3.77500 14.47000 + H 24.31900 3.57900 15.96700 + O 28.10100 27.44000 10.00600 + H 27.56600 27.11700 9.28200 + H 28.32800 28.33600 9.75500 + O 4.48600 10.16500 3.55500 + H 4.96500 9.35000 3.40500 + H 5.15700 10.79100 3.82600 + O 0.75800 20.62500 20.36800 + H 0.15900 20.35600 21.06400 + H 0.34500 21.39700 19.98100 + O 9.11100 24.31900 3.53200 + H 8.76600 23.43400 3.41300 + H 10.05800 24.19900 3.60100 + O 4.36300 14.58800 9.20100 + H 5.07400 14.12400 9.64300 + H 4.01900 13.95600 8.57000 + O 4.01100 4.31900 28.58100 + H 3.37600 4.77900 29.13000 + H 3.49700 3.98600 27.84600 + O 14.61800 14.93900 2.54100 + H 14.01700 15.66700 2.38600 + H 14.43300 14.32100 1.83300 + O 8.93800 25.29400 25.91200 + H 8.21200 25.59500 25.36600 + H 8.54700 25.15100 26.77300 + O 25.90500 10.96400 14.48400 + H 26.52500 11.52900 14.02200 + H 25.44400 10.49500 13.78800 + O 20.47200 24.79900 3.54900 + H 19.86700 25.52700 3.40900 + H 20.07700 24.29100 4.25700 + O 4.18100 18.13300 1.36800 + H 3.82100 18.59200 0.61000 + H 3.41800 17.91900 1.90400 + O 1.31600 19.07900 12.83600 + H 2.04700 18.96700 12.22800 + H 0.53500 18.96100 12.29500 + O 1.66000 18.12600 19.92200 + H 0.90400 17.58200 20.14200 + H 1.36700 19.02200 20.09100 + O 8.64900 23.09000 9.12400 + H 8.30700 23.23900 8.24200 + H 8.02400 22.48700 9.52500 + O 27.02400 21.15600 7.75400 + H 26.76600 20.45300 7.15700 + H 26.28100 21.76000 7.74600 + O 0.66300 2.89900 29.34600 + H 0.17400 3.24200 28.59900 + H 0.77000 1.96700 29.15500 + O 2.51400 7.58100 23.40000 + H 3.10300 6.90600 23.06400 + H 1.82800 7.09500 23.85700 &END COORD &KIND H BASIS_SET Ahlrichs-pTZV @@ -2934,8 +2940,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT rubredoxin_GGA - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY -&END GLOBAL diff --git a/benchmarks/QS_single_node/GW_PBE_4benzene.inp b/benchmarks/QS_single_node/GW_PBE_4benzene.inp index eddfe47b04..a8cf84a4f5 100644 --- a/benchmarks/QS_single_node/GW_PBE_4benzene.inp +++ b/benchmarks/QS_single_node/GW_PBE_4benzene.inp @@ -1,72 +1,59 @@ &GLOBAL - PROJECT GW_PBE_4benzene PRINT_LEVEL MEDIUM + PROJECT GW_PBE_4benzene RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS SORT_BASIS EXP - POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER MT &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &PBE - &END - &END XC_FUNCTIONAL &WF_CORRELATION &LOW_SCALING - &END + &END LOW_SCALING &RI_RPA RPA_NUM_QUAD_POINTS 10 &GW - RI_SIGMA_X TRUE + RI_SIGMA_X TRUE &END GW &END RI_RPA - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &PBE + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 12.000 35.000 5.000 + ABC [angstrom] 12.000 35.000 5.000 PERIODIC NONE &END CELL - &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND C - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END KIND - &TOPOLOGY - &CENTER_COORDINATES - &END - &END TOPOLOGY &COORD C -1.13571 0.81699 0.00000 C 0.13967 1.39205 0.00000 @@ -117,5 +104,19 @@ H 0.26235 15.12763 -0.00000 H 2.52435 16.14763 -0.00000 &END COORD + &KIND H + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND C + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/benchmarks/QS_single_node/H2O-gga.inp b/benchmarks/QS_single_node/H2O-gga.inp index 412f694adb..23e25b4725 100644 --- a/benchmarks/QS_single_node/H2O-gga.inp +++ b/benchmarks/QS_single_node/H2O-gga.inp @@ -1,3 +1,30 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-64 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &PRINT + &ENERGY OFF + &END ENERGY + &END PRINT + &END MD + &PRINT + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY OFF + &END TRAJECTORY + &END PRINT +&END MOTION + &FORCE_EVAL METHOD QS &DFT @@ -9,24 +36,22 @@ &END MGRID &QS EPS_DEFAULT 1.0E-12 - WF_INTERPOLATION PS EXTRAPOLATION_ORDER 3 + WF_INTERPOLATION PS &END QS &SCF SCF_GUESS ATOMIC &OT ON + MINIMIZER DIIS PRECONDITIONER FULL_SINGLE_INVERSE PRECOND_SOLVER INVERSE_UPDATE - MINIMIZER DIIS &END OT - &PRINT &RESTART OFF - &END - &END - - # SCF_GUESS RESTART - # EPS_SCF 1.0E-7 + &END RESTART + &END PRINT + # SCF_GUESS RESTART + # EPS_SCF 1.0E-7 &END SCF &XC &XC_FUNCTIONAL PBE @@ -37,200 +62,200 @@ &CELL ABC 12.4138 12.4138 12.4138 &END CELL - # 64 H2O (TIP5P,1bar,300K) a = 12.4138 + # 64 H2O (TIP5P,1bar,300K) a = 12.4138 &COORD - O 12.235322 1.376642 10.869880 - O 6.445390 3.706940 8.650794 - O 0.085977 2.181322 8.276663 - O 12.052554 2.671366 2.147199 - O 12.250036 4.190930 12.092014 - O 7.187422 0.959062 4.733469 - O 8.346457 7.210040 4.667644 - O 12.361546 11.527875 8.106887 - O 3.299984 4.440816 9.193275 - O 2.855829 3.759909 6.552815 - O 1.392494 6.362753 0.586172 - O 1.858645 8.694013 2.068738 - O 3.770231 12.094519 8.652183 - O 6.432508 3.669828 2.772418 - O 1.998724 1.820217 4.876440 - O 8.248581 2.404730 6.931303 - O 5.753814 3.360029 12.461534 - O 11.322212 5.649239 2.236798 - O 4.277318 2.113956 10.590808 - O 5.405015 3.349247 5.484702 - O 6.493278 11.869958 0.684912 - O 3.275250 2.346576 2.425241 - O 7.981003 6.352512 7.507970 - O 5.985990 6.512854 12.194648 - O 10.636714 11.856872 12.209540 - O 9.312283 3.670384 3.508594 - O 1.106885 5.830301 6.638695 - O 8.008007 3.326363 10.869818 - O 12.403000 9.687405 11.761901 - O 4.219782 7.085315 8.153470 - O 3.781557 8.203821 11.563272 - O 11.088898 4.532081 7.809475 - O 10.387548 8.408890 1.017882 - O 1.979016 6.418091 10.374159 - O 4.660547 0.549666 5.617403 - O 8.745880 12.256257 8.089383 - O 2.662041 10.489890 0.092980 - O 7.241661 10.471815 4.226946 - O 2.276827 0.276647 10.810417 - O 8.887733 0.946877 1.333885 - O 1.943554 8.088552 7.567650 - O 9.667942 8.056759 9.868847 - O 10.905491 8.339638 6.484782 - O 3.507733 4.862402 1.557439 - O 8.010457 8.642846 12.055969 - O 8.374446 10.035932 6.690309 - O 5.635247 6.076875 5.563993 - O 11.728434 1.601906 5.079475 - O 9.771134 9.814114 3.548703 - O 3.944355 10.563450 4.687536 - O 0.890357 6.382287 4.065806 - O 6.862447 6.425182 2.488202 - O 3.813963 6.595122 3.762649 - O 6.562448 8.295463 8.807182 - O 9.809455 0.143325 3.886553 - O 4.117074 11.661225 2.221679 - O 5.295317 8.735561 2.763183 - O 9.971999 5.379339 5.340378 - O 12.254708 8.643874 3.957116 - O 2.344274 10.761274 6.829162 - O 7.013416 0.643488 10.518797 - O 5.152349 10.233624 10.359388 - O 11.184278 5.884064 10.298279 - O 12.252335 8.974142 9.070831 - H 12.415139 2.233125 11.257611 - H 11.922476 1.573799 9.986994 - H 5.608192 3.371543 8.971482 - H 6.731226 3.060851 8.004962 - H -0.169205 1.565594 7.589645 - H -0.455440 2.954771 8.118939 - H 12.125168 2.826463 1.205443 - H 12.888828 2.969761 2.504745 - H 11.553255 4.386613 11.465566 - H 12.818281 4.960808 12.067151 - H 7.049495 1.772344 4.247898 - H 6.353019 0.798145 5.174047 - H 7.781850 7.384852 5.420566 - H 9.103203 6.754017 5.035898 - H 12.771232 11.788645 8.931744 - H 12.018035 10.650652 8.276334 - H 3.557245 3.792529 9.848846 - H 2.543844 4.884102 9.577958 - H 2.320235 4.521250 6.329813 - H 2.872128 3.749963 7.509824 - H 1.209685 7.121391 1.140501 - H 2.238885 6.038801 0.894245 - H 2.763109 8.856353 2.336735 - H 1.329379 9.047369 2.783755 - H 4.315639 11.533388 9.203449 - H 3.098742 12.433043 9.244412 - H 5.987369 3.448974 3.590530 - H 5.813096 3.419344 2.086985 - H 1.057126 1.675344 4.969379 - H 2.248496 2.292119 5.670892 - H 8.508264 1.653337 7.464411 - H 8.066015 2.034597 6.067646 - H 5.197835 2.915542 11.821572 - H 6.630900 3.329981 12.079371 - H 10.788986 6.436672 2.127933 - H 11.657923 5.463602 1.359832 - H 3.544476 1.634958 10.977765 - H 4.755770 1.455054 10.087655 - H 4.465371 3.375459 5.665294 - H 5.682663 4.264430 5.524498 - H 6.174815 11.778676 1.582954 - H 5.713640 12.089924 0.174999 - H 3.476076 1.498708 2.028983 - H 2.730229 2.134295 3.182949 - H 7.119624 5.936450 7.474030 - H 8.536492 5.799405 6.958665 - H 5.909499 5.717477 11.667621 - H 6.125402 6.196758 13.087330 - H 11.203499 12.513536 11.804844 - H 10.260930 12.300153 12.970145 - H 9.985036 3.927685 2.878172 - H 8.545584 3.468329 2.972331 - H 1.399882 6.620092 7.093246 - H 0.963561 6.112523 5.735345 - H 8.067363 3.674002 9.979955 - H 8.000737 2.375959 10.756190 - H 11.821629 10.402510 12.020482 - H 12.206854 8.983242 12.379892 - H 3.461473 7.606485 7.889688 - H 3.844478 6.304711 8.560946 - H 3.179884 7.585614 11.148494 - H 4.401957 7.652030 12.039573 - H 11.573777 5.053211 7.169515 - H 10.342076 4.186083 7.320831 - H 10.065640 8.919194 1.760981 - H 9.629585 8.322499 0.439729 - H 1.396302 6.546079 9.625630 - H 1.405516 6.479759 11.138049 - H 4.024008 1.232518 5.405828 - H 4.736858 0.579881 6.571077 - H 9.452293 12.313381 8.732772 - H 8.976559 11.502788 7.545965 - H 1.834701 10.012311 0.153462 - H 3.295197 9.836403 -0.204175 - H 7.056724 11.401702 4.095264 - H 6.499038 10.020287 3.825865 - H 1.365541 0.487338 11.013887 - H 2.501591 -0.428131 11.417871 - H 8.644279 1.812362 1.005409 - H 8.142674 0.388030 1.112955 - H 1.272659 8.365063 8.191888 - H 2.142485 8.877768 7.063867 - H 8.961493 7.826192 9.265523 - H 9.227102 8.487654 10.601118 - H 10.150144 7.758934 6.392768 - H 10.596082 9.187988 6.167290 - H 3.463106 4.096188 2.129414 - H 3.919461 4.539801 0.755791 - H 7.418998 9.394959 12.028876 - H 7.430413 7.883095 12.106546 - H 7.972905 10.220334 5.841196 - H 7.675111 9.631498 7.203725 - H 5.332446 6.381336 6.419473 - H 5.000025 6.434186 4.943466 - H 11.575078 2.271167 4.412540 - H 11.219802 0.847030 4.783357 - H 8.865342 9.721516 3.843998 - H 10.000732 10.719285 3.758898 - H 3.186196 10.476397 5.265333 - H 4.407331 11.335128 5.013723 - H 0.558187 7.255936 3.859331 - H 0.341672 5.789383 3.552346 - H 7.459933 6.526049 3.229193 - H 6.696228 5.483739 2.440372 - H 3.864872 6.313007 2.849385 - H 2.876419 6.621201 3.953862 - H 5.631529 8.079145 8.753997 - H 7.003296 7.568245 8.367822 - H 9.615413 0.527902 3.031755 - H 8.962985 0.109366 4.332162 - H 3.825854 11.139182 1.474087 - H 4.063988 11.063232 2.967211 - H 5.784391 7.914558 2.708486 - H 4.780461 8.655167 3.566110 - H 10.880659 5.444664 5.046607 - H 9.593331 4.687991 4.797350 - H 11.562317 8.960134 3.376765 - H 11.926084 8.816948 4.839320 - H 2.856874 11.297981 7.433660 - H 1.492332 11.195517 6.786033 - H 7.145820 0.090200 9.749009 - H 7.227275 0.077690 11.260665 - H 4.662021 9.538430 10.798155 - H 5.994537 9.833472 10.142985 - H 10.544299 6.595857 10.301445 - H 11.281750 5.653082 9.374494 - H 12.103020 8.841164 10.006916 - H 11.491592 8.576221 8.647557 + O 12.235322 1.376642 10.869880 + O 6.445390 3.706940 8.650794 + O 0.085977 2.181322 8.276663 + O 12.052554 2.671366 2.147199 + O 12.250036 4.190930 12.092014 + O 7.187422 0.959062 4.733469 + O 8.346457 7.210040 4.667644 + O 12.361546 11.527875 8.106887 + O 3.299984 4.440816 9.193275 + O 2.855829 3.759909 6.552815 + O 1.392494 6.362753 0.586172 + O 1.858645 8.694013 2.068738 + O 3.770231 12.094519 8.652183 + O 6.432508 3.669828 2.772418 + O 1.998724 1.820217 4.876440 + O 8.248581 2.404730 6.931303 + O 5.753814 3.360029 12.461534 + O 11.322212 5.649239 2.236798 + O 4.277318 2.113956 10.590808 + O 5.405015 3.349247 5.484702 + O 6.493278 11.869958 0.684912 + O 3.275250 2.346576 2.425241 + O 7.981003 6.352512 7.507970 + O 5.985990 6.512854 12.194648 + O 10.636714 11.856872 12.209540 + O 9.312283 3.670384 3.508594 + O 1.106885 5.830301 6.638695 + O 8.008007 3.326363 10.869818 + O 12.403000 9.687405 11.761901 + O 4.219782 7.085315 8.153470 + O 3.781557 8.203821 11.563272 + O 11.088898 4.532081 7.809475 + O 10.387548 8.408890 1.017882 + O 1.979016 6.418091 10.374159 + O 4.660547 0.549666 5.617403 + O 8.745880 12.256257 8.089383 + O 2.662041 10.489890 0.092980 + O 7.241661 10.471815 4.226946 + O 2.276827 0.276647 10.810417 + O 8.887733 0.946877 1.333885 + O 1.943554 8.088552 7.567650 + O 9.667942 8.056759 9.868847 + O 10.905491 8.339638 6.484782 + O 3.507733 4.862402 1.557439 + O 8.010457 8.642846 12.055969 + O 8.374446 10.035932 6.690309 + O 5.635247 6.076875 5.563993 + O 11.728434 1.601906 5.079475 + O 9.771134 9.814114 3.548703 + O 3.944355 10.563450 4.687536 + O 0.890357 6.382287 4.065806 + O 6.862447 6.425182 2.488202 + O 3.813963 6.595122 3.762649 + O 6.562448 8.295463 8.807182 + O 9.809455 0.143325 3.886553 + O 4.117074 11.661225 2.221679 + O 5.295317 8.735561 2.763183 + O 9.971999 5.379339 5.340378 + O 12.254708 8.643874 3.957116 + O 2.344274 10.761274 6.829162 + O 7.013416 0.643488 10.518797 + O 5.152349 10.233624 10.359388 + O 11.184278 5.884064 10.298279 + O 12.252335 8.974142 9.070831 + H 12.415139 2.233125 11.257611 + H 11.922476 1.573799 9.986994 + H 5.608192 3.371543 8.971482 + H 6.731226 3.060851 8.004962 + H -0.169205 1.565594 7.589645 + H -0.455440 2.954771 8.118939 + H 12.125168 2.826463 1.205443 + H 12.888828 2.969761 2.504745 + H 11.553255 4.386613 11.465566 + H 12.818281 4.960808 12.067151 + H 7.049495 1.772344 4.247898 + H 6.353019 0.798145 5.174047 + H 7.781850 7.384852 5.420566 + H 9.103203 6.754017 5.035898 + H 12.771232 11.788645 8.931744 + H 12.018035 10.650652 8.276334 + H 3.557245 3.792529 9.848846 + H 2.543844 4.884102 9.577958 + H 2.320235 4.521250 6.329813 + H 2.872128 3.749963 7.509824 + H 1.209685 7.121391 1.140501 + H 2.238885 6.038801 0.894245 + H 2.763109 8.856353 2.336735 + H 1.329379 9.047369 2.783755 + H 4.315639 11.533388 9.203449 + H 3.098742 12.433043 9.244412 + H 5.987369 3.448974 3.590530 + H 5.813096 3.419344 2.086985 + H 1.057126 1.675344 4.969379 + H 2.248496 2.292119 5.670892 + H 8.508264 1.653337 7.464411 + H 8.066015 2.034597 6.067646 + H 5.197835 2.915542 11.821572 + H 6.630900 3.329981 12.079371 + H 10.788986 6.436672 2.127933 + H 11.657923 5.463602 1.359832 + H 3.544476 1.634958 10.977765 + H 4.755770 1.455054 10.087655 + H 4.465371 3.375459 5.665294 + H 5.682663 4.264430 5.524498 + H 6.174815 11.778676 1.582954 + H 5.713640 12.089924 0.174999 + H 3.476076 1.498708 2.028983 + H 2.730229 2.134295 3.182949 + H 7.119624 5.936450 7.474030 + H 8.536492 5.799405 6.958665 + H 5.909499 5.717477 11.667621 + H 6.125402 6.196758 13.087330 + H 11.203499 12.513536 11.804844 + H 10.260930 12.300153 12.970145 + H 9.985036 3.927685 2.878172 + H 8.545584 3.468329 2.972331 + H 1.399882 6.620092 7.093246 + H 0.963561 6.112523 5.735345 + H 8.067363 3.674002 9.979955 + H 8.000737 2.375959 10.756190 + H 11.821629 10.402510 12.020482 + H 12.206854 8.983242 12.379892 + H 3.461473 7.606485 7.889688 + H 3.844478 6.304711 8.560946 + H 3.179884 7.585614 11.148494 + H 4.401957 7.652030 12.039573 + H 11.573777 5.053211 7.169515 + H 10.342076 4.186083 7.320831 + H 10.065640 8.919194 1.760981 + H 9.629585 8.322499 0.439729 + H 1.396302 6.546079 9.625630 + H 1.405516 6.479759 11.138049 + H 4.024008 1.232518 5.405828 + H 4.736858 0.579881 6.571077 + H 9.452293 12.313381 8.732772 + H 8.976559 11.502788 7.545965 + H 1.834701 10.012311 0.153462 + H 3.295197 9.836403 -0.204175 + H 7.056724 11.401702 4.095264 + H 6.499038 10.020287 3.825865 + H 1.365541 0.487338 11.013887 + H 2.501591 -0.428131 11.417871 + H 8.644279 1.812362 1.005409 + H 8.142674 0.388030 1.112955 + H 1.272659 8.365063 8.191888 + H 2.142485 8.877768 7.063867 + H 8.961493 7.826192 9.265523 + H 9.227102 8.487654 10.601118 + H 10.150144 7.758934 6.392768 + H 10.596082 9.187988 6.167290 + H 3.463106 4.096188 2.129414 + H 3.919461 4.539801 0.755791 + H 7.418998 9.394959 12.028876 + H 7.430413 7.883095 12.106546 + H 7.972905 10.220334 5.841196 + H 7.675111 9.631498 7.203725 + H 5.332446 6.381336 6.419473 + H 5.000025 6.434186 4.943466 + H 11.575078 2.271167 4.412540 + H 11.219802 0.847030 4.783357 + H 8.865342 9.721516 3.843998 + H 10.000732 10.719285 3.758898 + H 3.186196 10.476397 5.265333 + H 4.407331 11.335128 5.013723 + H 0.558187 7.255936 3.859331 + H 0.341672 5.789383 3.552346 + H 7.459933 6.526049 3.229193 + H 6.696228 5.483739 2.440372 + H 3.864872 6.313007 2.849385 + H 2.876419 6.621201 3.953862 + H 5.631529 8.079145 8.753997 + H 7.003296 7.568245 8.367822 + H 9.615413 0.527902 3.031755 + H 8.962985 0.109366 4.332162 + H 3.825854 11.139182 1.474087 + H 4.063988 11.063232 2.967211 + H 5.784391 7.914558 2.708486 + H 4.780461 8.655167 3.566110 + H 10.880659 5.444664 5.046607 + H 9.593331 4.687991 4.797350 + H 11.562317 8.960134 3.376765 + H 11.926084 8.816948 4.839320 + H 2.856874 11.297981 7.433660 + H 1.492332 11.195517 6.786033 + H 7.145820 0.090200 9.749009 + H 7.227275 0.077690 11.260665 + H 4.662021 9.538430 10.798155 + H 5.994537 9.833472 10.142985 + H 10.544299 6.595857 10.301445 + H 11.281750 5.653082 9.374494 + H 12.103020 8.841164 10.006916 + H 11.491592 8.576221 8.647557 &END COORD &KIND H BASIS_SET TZV2P-GTH @@ -242,28 +267,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-64 - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &PRINT - &ENERGY OFF - &END - &END - &END MD - &PRINT - &RESTART_HISTORY OFF - &END - &RESTART OFF - &END - &TRAJECTORY OFF - &END - &END -&END MOTION diff --git a/benchmarks/QS_single_node/H2O-hyb.inp b/benchmarks/QS_single_node/H2O-hyb.inp index 360a603dd3..d33ee0fb17 100644 --- a/benchmarks/QS_single_node/H2O-hyb.inp +++ b/benchmarks/QS_single_node/H2O-hyb.inp @@ -1,261 +1,276 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-64 + RUN_TYPE ENERGY +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QS &DFT BASIS_SET_FILE_NAME HFX_BASIS BASIS_SET_FILE_NAME BASIS_ADMM POTENTIAL_FILE_NAME POTENTIAL + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD MO_DIAG + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 280 REL_CUTOFF 30 &END MGRID &QS EPS_DEFAULT 1.0E-12 - WF_INTERPOLATION PS EXTRAPOLATION_ORDER 3 + WF_INTERPOLATION PS &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD MO_DIAG - &END &SCF - SCF_GUESS ATOMIC EPS_SCF 3.0E-3 + SCF_GUESS ATOMIC &OT ON + MINIMIZER DIIS PRECONDITIONER FULL_SINGLE_INVERSE PRECOND_SOLVER INVERSE_UPDATE - MINIMIZER DIIS &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &PBE_HOLE_T_C_LR - CUTOFF_RADIUS 2.0 - SCALE_X 0.25 - &END - &END XC_FUNCTIONAL &HF FRACTION 0.25 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 20000 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &PBE_HOLE_T_C_LR CUTOFF_RADIUS 2.0 - T_C_G_DATA t_c_g.dat - &END - &MEMORY - MAX_MEMORY 20000 - &END - &END + SCALE_X 0.25 + &END PBE_HOLE_T_C_LR + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL ABC 12.4138 12.4138 12.4138 &END CELL - # 64 H2O (TIP5P,1bar,300K) a = 12.4138 + # 64 H2O (TIP5P,1bar,300K) a = 12.4138 &COORD - O 12.235322 1.376642 10.869880 - O 6.445390 3.706940 8.650794 - O 0.085977 2.181322 8.276663 - O 12.052554 2.671366 2.147199 - O 12.250036 4.190930 12.092014 - O 7.187422 0.959062 4.733469 - O 8.346457 7.210040 4.667644 - O 12.361546 11.527875 8.106887 - O 3.299984 4.440816 9.193275 - O 2.855829 3.759909 6.552815 - O 1.392494 6.362753 0.586172 - O 1.858645 8.694013 2.068738 - O 3.770231 12.094519 8.652183 - O 6.432508 3.669828 2.772418 - O 1.998724 1.820217 4.876440 - O 8.248581 2.404730 6.931303 - O 5.753814 3.360029 12.461534 - O 11.322212 5.649239 2.236798 - O 4.277318 2.113956 10.590808 - O 5.405015 3.349247 5.484702 - O 6.493278 11.869958 0.684912 - O 3.275250 2.346576 2.425241 - O 7.981003 6.352512 7.507970 - O 5.985990 6.512854 12.194648 - O 10.636714 11.856872 12.209540 - O 9.312283 3.670384 3.508594 - O 1.106885 5.830301 6.638695 - O 8.008007 3.326363 10.869818 - O 12.403000 9.687405 11.761901 - O 4.219782 7.085315 8.153470 - O 3.781557 8.203821 11.563272 - O 11.088898 4.532081 7.809475 - O 10.387548 8.408890 1.017882 - O 1.979016 6.418091 10.374159 - O 4.660547 0.549666 5.617403 - O 8.745880 12.256257 8.089383 - O 2.662041 10.489890 0.092980 - O 7.241661 10.471815 4.226946 - O 2.276827 0.276647 10.810417 - O 8.887733 0.946877 1.333885 - O 1.943554 8.088552 7.567650 - O 9.667942 8.056759 9.868847 - O 10.905491 8.339638 6.484782 - O 3.507733 4.862402 1.557439 - O 8.010457 8.642846 12.055969 - O 8.374446 10.035932 6.690309 - O 5.635247 6.076875 5.563993 - O 11.728434 1.601906 5.079475 - O 9.771134 9.814114 3.548703 - O 3.944355 10.563450 4.687536 - O 0.890357 6.382287 4.065806 - O 6.862447 6.425182 2.488202 - O 3.813963 6.595122 3.762649 - O 6.562448 8.295463 8.807182 - O 9.809455 0.143325 3.886553 - O 4.117074 11.661225 2.221679 - O 5.295317 8.735561 2.763183 - O 9.971999 5.379339 5.340378 - O 12.254708 8.643874 3.957116 - O 2.344274 10.761274 6.829162 - O 7.013416 0.643488 10.518797 - O 5.152349 10.233624 10.359388 - O 11.184278 5.884064 10.298279 - O 12.252335 8.974142 9.070831 - H 12.415139 2.233125 11.257611 - H 11.922476 1.573799 9.986994 - H 5.608192 3.371543 8.971482 - H 6.731226 3.060851 8.004962 - H -0.169205 1.565594 7.589645 - H -0.455440 2.954771 8.118939 - H 12.125168 2.826463 1.205443 - H 12.888828 2.969761 2.504745 - H 11.553255 4.386613 11.465566 - H 12.818281 4.960808 12.067151 - H 7.049495 1.772344 4.247898 - H 6.353019 0.798145 5.174047 - H 7.781850 7.384852 5.420566 - H 9.103203 6.754017 5.035898 - H 12.771232 11.788645 8.931744 - H 12.018035 10.650652 8.276334 - H 3.557245 3.792529 9.848846 - H 2.543844 4.884102 9.577958 - H 2.320235 4.521250 6.329813 - H 2.872128 3.749963 7.509824 - H 1.209685 7.121391 1.140501 - H 2.238885 6.038801 0.894245 - H 2.763109 8.856353 2.336735 - H 1.329379 9.047369 2.783755 - H 4.315639 11.533388 9.203449 - H 3.098742 12.433043 9.244412 - H 5.987369 3.448974 3.590530 - H 5.813096 3.419344 2.086985 - H 1.057126 1.675344 4.969379 - H 2.248496 2.292119 5.670892 - H 8.508264 1.653337 7.464411 - H 8.066015 2.034597 6.067646 - H 5.197835 2.915542 11.821572 - H 6.630900 3.329981 12.079371 - H 10.788986 6.436672 2.127933 - H 11.657923 5.463602 1.359832 - H 3.544476 1.634958 10.977765 - H 4.755770 1.455054 10.087655 - H 4.465371 3.375459 5.665294 - H 5.682663 4.264430 5.524498 - H 6.174815 11.778676 1.582954 - H 5.713640 12.089924 0.174999 - H 3.476076 1.498708 2.028983 - H 2.730229 2.134295 3.182949 - H 7.119624 5.936450 7.474030 - H 8.536492 5.799405 6.958665 - H 5.909499 5.717477 11.667621 - H 6.125402 6.196758 13.087330 - H 11.203499 12.513536 11.804844 - H 10.260930 12.300153 12.970145 - H 9.985036 3.927685 2.878172 - H 8.545584 3.468329 2.972331 - H 1.399882 6.620092 7.093246 - H 0.963561 6.112523 5.735345 - H 8.067363 3.674002 9.979955 - H 8.000737 2.375959 10.756190 - H 11.821629 10.402510 12.020482 - H 12.206854 8.983242 12.379892 - H 3.461473 7.606485 7.889688 - H 3.844478 6.304711 8.560946 - H 3.179884 7.585614 11.148494 - H 4.401957 7.652030 12.039573 - H 11.573777 5.053211 7.169515 - H 10.342076 4.186083 7.320831 - H 10.065640 8.919194 1.760981 - H 9.629585 8.322499 0.439729 - H 1.396302 6.546079 9.625630 - H 1.405516 6.479759 11.138049 - H 4.024008 1.232518 5.405828 - H 4.736858 0.579881 6.571077 - H 9.452293 12.313381 8.732772 - H 8.976559 11.502788 7.545965 - H 1.834701 10.012311 0.153462 - H 3.295197 9.836403 -0.204175 - H 7.056724 11.401702 4.095264 - H 6.499038 10.020287 3.825865 - H 1.365541 0.487338 11.013887 - H 2.501591 -0.428131 11.417871 - H 8.644279 1.812362 1.005409 - H 8.142674 0.388030 1.112955 - H 1.272659 8.365063 8.191888 - H 2.142485 8.877768 7.063867 - H 8.961493 7.826192 9.265523 - H 9.227102 8.487654 10.601118 - H 10.150144 7.758934 6.392768 - H 10.596082 9.187988 6.167290 - H 3.463106 4.096188 2.129414 - H 3.919461 4.539801 0.755791 - H 7.418998 9.394959 12.028876 - H 7.430413 7.883095 12.106546 - H 7.972905 10.220334 5.841196 - H 7.675111 9.631498 7.203725 - H 5.332446 6.381336 6.419473 - H 5.000025 6.434186 4.943466 - H 11.575078 2.271167 4.412540 - H 11.219802 0.847030 4.783357 - H 8.865342 9.721516 3.843998 - H 10.000732 10.719285 3.758898 - H 3.186196 10.476397 5.265333 - H 4.407331 11.335128 5.013723 - H 0.558187 7.255936 3.859331 - H 0.341672 5.789383 3.552346 - H 7.459933 6.526049 3.229193 - H 6.696228 5.483739 2.440372 - H 3.864872 6.313007 2.849385 - H 2.876419 6.621201 3.953862 - H 5.631529 8.079145 8.753997 - H 7.003296 7.568245 8.367822 - H 9.615413 0.527902 3.031755 - H 8.962985 0.109366 4.332162 - H 3.825854 11.139182 1.474087 - H 4.063988 11.063232 2.967211 - H 5.784391 7.914558 2.708486 - H 4.780461 8.655167 3.566110 - H 10.880659 5.444664 5.046607 - H 9.593331 4.687991 4.797350 - H 11.562317 8.960134 3.376765 - H 11.926084 8.816948 4.839320 - H 2.856874 11.297981 7.433660 - H 1.492332 11.195517 6.786033 - H 7.145820 0.090200 9.749009 - H 7.227275 0.077690 11.260665 - H 4.662021 9.538430 10.798155 - H 5.994537 9.833472 10.142985 - H 10.544299 6.595857 10.301445 - H 11.281750 5.653082 9.374494 - H 12.103020 8.841164 10.006916 - H 11.491592 8.576221 8.647557 + O 12.235322 1.376642 10.869880 + O 6.445390 3.706940 8.650794 + O 0.085977 2.181322 8.276663 + O 12.052554 2.671366 2.147199 + O 12.250036 4.190930 12.092014 + O 7.187422 0.959062 4.733469 + O 8.346457 7.210040 4.667644 + O 12.361546 11.527875 8.106887 + O 3.299984 4.440816 9.193275 + O 2.855829 3.759909 6.552815 + O 1.392494 6.362753 0.586172 + O 1.858645 8.694013 2.068738 + O 3.770231 12.094519 8.652183 + O 6.432508 3.669828 2.772418 + O 1.998724 1.820217 4.876440 + O 8.248581 2.404730 6.931303 + O 5.753814 3.360029 12.461534 + O 11.322212 5.649239 2.236798 + O 4.277318 2.113956 10.590808 + O 5.405015 3.349247 5.484702 + O 6.493278 11.869958 0.684912 + O 3.275250 2.346576 2.425241 + O 7.981003 6.352512 7.507970 + O 5.985990 6.512854 12.194648 + O 10.636714 11.856872 12.209540 + O 9.312283 3.670384 3.508594 + O 1.106885 5.830301 6.638695 + O 8.008007 3.326363 10.869818 + O 12.403000 9.687405 11.761901 + O 4.219782 7.085315 8.153470 + O 3.781557 8.203821 11.563272 + O 11.088898 4.532081 7.809475 + O 10.387548 8.408890 1.017882 + O 1.979016 6.418091 10.374159 + O 4.660547 0.549666 5.617403 + O 8.745880 12.256257 8.089383 + O 2.662041 10.489890 0.092980 + O 7.241661 10.471815 4.226946 + O 2.276827 0.276647 10.810417 + O 8.887733 0.946877 1.333885 + O 1.943554 8.088552 7.567650 + O 9.667942 8.056759 9.868847 + O 10.905491 8.339638 6.484782 + O 3.507733 4.862402 1.557439 + O 8.010457 8.642846 12.055969 + O 8.374446 10.035932 6.690309 + O 5.635247 6.076875 5.563993 + O 11.728434 1.601906 5.079475 + O 9.771134 9.814114 3.548703 + O 3.944355 10.563450 4.687536 + O 0.890357 6.382287 4.065806 + O 6.862447 6.425182 2.488202 + O 3.813963 6.595122 3.762649 + O 6.562448 8.295463 8.807182 + O 9.809455 0.143325 3.886553 + O 4.117074 11.661225 2.221679 + O 5.295317 8.735561 2.763183 + O 9.971999 5.379339 5.340378 + O 12.254708 8.643874 3.957116 + O 2.344274 10.761274 6.829162 + O 7.013416 0.643488 10.518797 + O 5.152349 10.233624 10.359388 + O 11.184278 5.884064 10.298279 + O 12.252335 8.974142 9.070831 + H 12.415139 2.233125 11.257611 + H 11.922476 1.573799 9.986994 + H 5.608192 3.371543 8.971482 + H 6.731226 3.060851 8.004962 + H -0.169205 1.565594 7.589645 + H -0.455440 2.954771 8.118939 + H 12.125168 2.826463 1.205443 + H 12.888828 2.969761 2.504745 + H 11.553255 4.386613 11.465566 + H 12.818281 4.960808 12.067151 + H 7.049495 1.772344 4.247898 + H 6.353019 0.798145 5.174047 + H 7.781850 7.384852 5.420566 + H 9.103203 6.754017 5.035898 + H 12.771232 11.788645 8.931744 + H 12.018035 10.650652 8.276334 + H 3.557245 3.792529 9.848846 + H 2.543844 4.884102 9.577958 + H 2.320235 4.521250 6.329813 + H 2.872128 3.749963 7.509824 + H 1.209685 7.121391 1.140501 + H 2.238885 6.038801 0.894245 + H 2.763109 8.856353 2.336735 + H 1.329379 9.047369 2.783755 + H 4.315639 11.533388 9.203449 + H 3.098742 12.433043 9.244412 + H 5.987369 3.448974 3.590530 + H 5.813096 3.419344 2.086985 + H 1.057126 1.675344 4.969379 + H 2.248496 2.292119 5.670892 + H 8.508264 1.653337 7.464411 + H 8.066015 2.034597 6.067646 + H 5.197835 2.915542 11.821572 + H 6.630900 3.329981 12.079371 + H 10.788986 6.436672 2.127933 + H 11.657923 5.463602 1.359832 + H 3.544476 1.634958 10.977765 + H 4.755770 1.455054 10.087655 + H 4.465371 3.375459 5.665294 + H 5.682663 4.264430 5.524498 + H 6.174815 11.778676 1.582954 + H 5.713640 12.089924 0.174999 + H 3.476076 1.498708 2.028983 + H 2.730229 2.134295 3.182949 + H 7.119624 5.936450 7.474030 + H 8.536492 5.799405 6.958665 + H 5.909499 5.717477 11.667621 + H 6.125402 6.196758 13.087330 + H 11.203499 12.513536 11.804844 + H 10.260930 12.300153 12.970145 + H 9.985036 3.927685 2.878172 + H 8.545584 3.468329 2.972331 + H 1.399882 6.620092 7.093246 + H 0.963561 6.112523 5.735345 + H 8.067363 3.674002 9.979955 + H 8.000737 2.375959 10.756190 + H 11.821629 10.402510 12.020482 + H 12.206854 8.983242 12.379892 + H 3.461473 7.606485 7.889688 + H 3.844478 6.304711 8.560946 + H 3.179884 7.585614 11.148494 + H 4.401957 7.652030 12.039573 + H 11.573777 5.053211 7.169515 + H 10.342076 4.186083 7.320831 + H 10.065640 8.919194 1.760981 + H 9.629585 8.322499 0.439729 + H 1.396302 6.546079 9.625630 + H 1.405516 6.479759 11.138049 + H 4.024008 1.232518 5.405828 + H 4.736858 0.579881 6.571077 + H 9.452293 12.313381 8.732772 + H 8.976559 11.502788 7.545965 + H 1.834701 10.012311 0.153462 + H 3.295197 9.836403 -0.204175 + H 7.056724 11.401702 4.095264 + H 6.499038 10.020287 3.825865 + H 1.365541 0.487338 11.013887 + H 2.501591 -0.428131 11.417871 + H 8.644279 1.812362 1.005409 + H 8.142674 0.388030 1.112955 + H 1.272659 8.365063 8.191888 + H 2.142485 8.877768 7.063867 + H 8.961493 7.826192 9.265523 + H 9.227102 8.487654 10.601118 + H 10.150144 7.758934 6.392768 + H 10.596082 9.187988 6.167290 + H 3.463106 4.096188 2.129414 + H 3.919461 4.539801 0.755791 + H 7.418998 9.394959 12.028876 + H 7.430413 7.883095 12.106546 + H 7.972905 10.220334 5.841196 + H 7.675111 9.631498 7.203725 + H 5.332446 6.381336 6.419473 + H 5.000025 6.434186 4.943466 + H 11.575078 2.271167 4.412540 + H 11.219802 0.847030 4.783357 + H 8.865342 9.721516 3.843998 + H 10.000732 10.719285 3.758898 + H 3.186196 10.476397 5.265333 + H 4.407331 11.335128 5.013723 + H 0.558187 7.255936 3.859331 + H 0.341672 5.789383 3.552346 + H 7.459933 6.526049 3.229193 + H 6.696228 5.483739 2.440372 + H 3.864872 6.313007 2.849385 + H 2.876419 6.621201 3.953862 + H 5.631529 8.079145 8.753997 + H 7.003296 7.568245 8.367822 + H 9.615413 0.527902 3.031755 + H 8.962985 0.109366 4.332162 + H 3.825854 11.139182 1.474087 + H 4.063988 11.063232 2.967211 + H 5.784391 7.914558 2.708486 + H 4.780461 8.655167 3.566110 + H 10.880659 5.444664 5.046607 + H 9.593331 4.687991 4.797350 + H 11.562317 8.960134 3.376765 + H 11.926084 8.816948 4.839320 + H 2.856874 11.297981 7.433660 + H 1.492332 11.195517 6.786033 + H 7.145820 0.090200 9.749009 + H 7.227275 0.077690 11.260665 + H 4.662021 9.538430 10.798155 + H 5.994537 9.833472 10.142985 + H 10.544299 6.595857 10.301445 + H 11.281750 5.653082 9.374494 + H 12.103020 8.841164 10.006916 + H 11.491592 8.576221 8.647557 &END COORD &KIND H BASIS_SET ORB TZV2P-GTH @@ -269,16 +284,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-64 - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/benchmarks/QS_single_node/RI-HFX_H2O-32.inp b/benchmarks/QS_single_node/RI-HFX_H2O-32.inp index 3e3b110639..757015a3e8 100644 --- a/benchmarks/QS_single_node/RI-HFX_H2O-32.inp +++ b/benchmarks/QS_single_node/RI-HFX_H2O-32.inp @@ -1,71 +1,65 @@ &GLOBAL + PREFERRED_DIAG_LIBRARY SCALAPACK + PRINT_LEVEL MEDIUM PROJECT RI-HFX_H2O-32 RUN_TYPE ENERGY_FORCE - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SCALAPACK &END GLOBAL + &FORCE_EVAL METHOD QS &DFT + AUTO_BASIS RI_HFX SMALL BASIS_SET_FILE_NAME EMSL_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL - AUTO_BASIS RI_HFX SMALL SORT_BASIS EXP !sorts the basis element by exponent for maximum sparsity (probably negligible in such small systems) - + &MGRID + CUTOFF 400 + NGRIDS 5 + REL_CUTOFF 50 + &END MGRID &QS METHOD GAPW &END QS - - &MGRID - CUTOFF 400 - REL_CUTOFF 50 - NGRIDS 5 - &END MGRID - &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-6 - MAX_SCF 3 !16 - + MAX_SCF 3 !16 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF EPS_SCF 1.0E-6 - MAX_SCF 1 !5 + MAX_SCF 1 !5 &END OUTER_SCF - - &OT - MINIMIZER DIIS - PRECONDITIONER FULL_ALL - &END OT - &PRINT &RESTART OFF &END RESTART &END PRINT &END SCF - &XC + &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 4.5 + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL + &RI + MEMORY_CUT 3 !Memory cut: controls the batching of tensor contractions. With this default, + MIN_BLOCK_SIZE 4 !This is the default block size. Smaller blocks help with sparsity. + RI_FLAVOR RHO !Using the RHO flavor, which involve more sparse contractions than the MO flavor + RI_METRIC IDENTITY !Use the overlap as RI metric for maximum sparsity + &END RI + &SCREENING + EPS_SCHWARZ 1.0E-10 + EPS_SCHWARZ_FORCES 1.0E-7 + &END SCREENING + &END HF &XC_FUNCTIONAL PBE &PBE SCALE_X 0.75 &END PBE &END XC_FUNCTIONAL - &HF - FRACTION 0.25 - &SCREENING - EPS_SCHWARZ 1.0E-10 - EPS_SCHWARZ_FORCES 1.0E-7 - &END SCREENING - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 4.5 - &END INTERACTION_POTENTIAL - &RI - RI_FLAVOR RHO !Using the RHO flavor, which involve more sparse contractions than the MO flavor - RI_METRIC IDENTITY !Use the overlap as RI metric for maximum sparsity - MIN_BLOCK_SIZE 4 !This is the default block size. Smaller blocks help with sparsity. - MEMORY_CUT 3 !Memory cut: controls the batching of tensor contractions. With this default, - &END RI !at most 1/9 of the sparser tensors are sent to the GPU at a given time, - &END HF !and 1/27 of the desner tensors. &END XC &END DFT &SUBSYS diff --git a/benchmarks/QS_single_node/RI-MP2_ammonia.inp b/benchmarks/QS_single_node/RI-MP2_ammonia.inp index 1e22e5c532..1750e35047 100644 --- a/benchmarks/QS_single_node/RI-MP2_ammonia.inp +++ b/benchmarks/QS_single_node/RI-MP2_ammonia.inp @@ -1,36 +1,43 @@ +&GLOBAL + PREFERRED_DIAG_LIBRARY ELPA + PRINT_LEVEL MEDIUM + PROJECT RI-MP2_ammonia + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ + POTENTIAL_FILE_NAME POTENTIAL &XC + &WF_CORRELATION + MEMORY 3000 + NUMBER_PROC 1 + &CANONICAL_GRADIENTS + &CPHF + EPS_CONV 1.0E-4 + MAX_ITER 20 + &END CPHF + &END CANONICAL_GRADIENTS + &INTEGRALS + &WFC_GPW + CUTOFF 40 + EPS_FILTER 1.0E-6 + EPS_GRID 1.0E-5 + REL_CUTOFF 10 + &END WFC_GPW + &END INTEGRALS + &RI_MP2 + BLOCK_SIZE -1 + &END RI_MP2 + &END WF_CORRELATION ! ! Since this is a benchmark of MP2 we're simply skipping HFX here. ! Don't try this at home! ! &XC_FUNCTIONAL NONE &END XC_FUNCTIONAL - &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE -1 - &END RI_MP2 - &CANONICAL_GRADIENTS - &CPHF - EPS_CONV 1.0E-4 - MAX_ITER 20 - &END - &END - &INTEGRALS - &WFC_GPW - CUTOFF 40 - REL_CUTOFF 10 - EPS_FILTER 1.0E-6 - EPS_GRID 1.0E-5 - &END - &END INTEGRALS - MEMORY 3000 - NUMBER_PROC 1 - &END &END XC &END DFT &SUBSYS @@ -38,9 +45,6 @@ ABC [angstrom] 5.048 5.048 5.048 MULTIPLE_UNIT_CELL 1 2 2 &END CELL - &TOPOLOGY - MULTIPLE_UNIT_CELL 1 2 2 - &END TOPOLOGY &COORD N 0.988906 0.988906 0.988906 N 1.535094 4.059094 3.512906 @@ -60,20 +64,17 @@ H 1.145098 4.583922 4.298270 &END COORD &KIND H - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 &END KIND &KIND N - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q5 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q5 &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 2 2 + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT RI-MP2_ammonia - RUN_TYPE ENERGY - PREFERRED_DIAG_LIBRARY ELPA - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/benchmarks/QS_single_node/bench_dftb.inp b/benchmarks/QS_single_node/bench_dftb.inp index f2726f301f..fa8fd56a2e 100644 --- a/benchmarks/QS_single_node/bench_dftb.inp +++ b/benchmarks/QS_single_node/bench_dftb.inp @@ -3,177 +3,178 @@ &FORCE_EVAL METHOD QS &DFT + &LS_SCF + EPS_FILTER 1.0E-6 + EPS_LANCZOS 1.0E-3 + EPS_SCF 1.0E-5 + MATRIX_CLUSTER_TYPE MOLECULAR + MAX_ITER_LANCZOS 32 + MAX_SCF 20 + MIXING_FRACTION 0.45 + PERFORM_MU_SCAN OFF + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE + &END LS_SCF + &POISSON + &EWALD + EWALD_TYPE SPME + GMAX ${GMAXVAL}*${NREP} ${GMAXVAL}*${NREP} ${GMAXVAL}*${NREP} + O_SPLINE 5 + &END EWALD + &END POISSON + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS LS_SCF METHOD DFTB &DFTB - SELF_CONSISTENT T - DO_EWALD T - DISPERSION F + DISPERSION F + DO_EWALD T + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD uff_table + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD uff_table &END PARAMETER &END DFTB &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS - &PRINT - &MULLIKEN OFF - &END - &END - &LS_SCF - MAX_SCF 20 - EPS_FILTER 1.0E-6 - EPS_SCF 1.0E-5 - MIXING_FRACTION 0.45 - S_PRECONDITIONER NONE - MATRIX_CLUSTER_TYPE MOLECULAR - PURIFICATION_METHOD TRS4 - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - EPS_LANCZOS 1.0E-3 - MAX_ITER_LANCZOS 32 - &END - &POISSON - &EWALD - EWALD_TYPE SPME - GMAX ${GMAXVAL}*${NREP} ${GMAXVAL}*${NREP} ${GMAXVAL}*${NREP} - O_SPLINE 5 - &END EWALD - &END POISSON &END DFT &SUBSYS - &PRINT - &MOLECULES OFF - &END - &ATOMIC_COORDINATES OFF - &END - &END - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O - O 1.251703 2.406261 7.769908 H2O - H 0.554129 2.982634 8.082024 H2O - H 1.771257 2.954779 7.182181 H2O - O 1.596302 6.920128 0.656695 H2O - H 2.112148 6.126321 0.798136 H2O - H 1.776389 7.463264 1.424030 H2O - O 2.957518 3.771868 1.877387 H2O - H 3.754249 3.824017 1.349436 H2O - H 3.010580 4.524142 2.466878 H2O - O 0.228972 5.884026 6.532308 H2O - H 0.939475 5.243834 6.571945 H2O - H 0.515723 6.520548 5.877445 H2O - O 9.023431 6.119654 0.092451 H2O - H 9.852960 6.490366 0.393593 H2O - H 8.556008 6.860063 -0.294256 H2O - O 7.256289 8.493641 5.772041 H2O - H 7.886607 7.941321 6.234506 H2O - H 7.793855 9.141028 5.315813 H2O - O 5.090422 9.467016 0.743177 H2O - H 4.467366 9.971162 0.219851 H2O - H 5.758685 10.102795 0.998994 H2O - O 6.330888 7.363471 3.747750 H2O - H 6.652693 7.917443 3.036562 H2O - H 6.711966 7.743594 4.539279 H2O - O 7.763819 8.349367 9.279457 H2O - H 7.751955 8.745180 10.150905 H2O - H 7.829208 9.092212 8.679343 H2O - O 8.280798 3.837153 5.799282 H2O - H 8.312540 3.218330 6.528858 H2O - H 8.508855 4.680699 6.189990 H2O - O 8.878250 2.025797 1.664102 H2O - H 9.742249 1.704975 1.922581 H2O - H 8.799060 2.876412 2.095861 H2O - O 9.160372 0.285100 6.871004 H2O - H 9.505360 1.161677 6.701213 H2O - H 9.920117 -0.219794 7.161006 H2O - O 4.962043 4.134437 0.173376 H2O - H 4.749903 4.186003 -0.758595 H2O - H 5.248010 5.018415 0.403676 H2O - O 2.802896 8.690383 2.435952 H2O - H 3.576065 9.078451 2.026264 H2O - H 2.720238 9.146974 3.273164 H2O - O 9.123223 3.549232 8.876721 H2O - H 9.085561 4.493058 9.031660 H2O - H 9.215391 3.166305 9.749133 H2O - O 1.453702 1.402538 2.358278 H2O - H 1.999705 2.060411 1.927796 H2O - H 1.824184 0.564565 2.081195 H2O - O 6.536550 1.146790 7.609732 H2O - H 7.430334 0.849764 7.438978 H2O - H 6.576029 1.537017 8.482885 H2O - O 2.766709 0.881503 9.544263 H2O - H 2.415851 1.576460 8.987338 H2O - H 2.276957 0.099537 9.289499 H2O - O 0.856426 2.075964 5.010625 H2O - H 1.160987 1.818023 4.140602 H2O - H 0.350256 2.874437 4.860741 H2O - O 6.386036 1.918950 0.242690 H2O - H 5.768804 2.638450 0.375264 H2O - H 7.221823 2.257514 0.563730 H2O - O 2.733023 4.452756 5.850203 H2O - H 3.260797 5.243390 5.962382 H2O - H 3.347848 3.732214 5.988196 H2O - O 4.600039 9.254314 6.575944 H2O - H 5.328688 9.073059 5.982269 H2O - H 5.007063 9.672150 7.334875 H2O - O 3.665373 6.210561 3.158420 H2O - H 4.566850 6.413356 3.408312 H2O - H 3.273115 7.061666 2.963521 H2O - O 3.371648 6.925594 7.476036 H2O - H 3.878372 7.435003 6.843607 H2O - H 3.884673 6.966316 8.283117 H2O - O 5.287920 3.270653 6.155080 H2O - H 5.918240 3.116802 5.451335 H2O - H 5.355924 2.495093 6.711958 H2O - O 5.225237 6.959594 9.582991 H2O - H 5.071858 7.687254 10.185667 H2O - H 6.106394 7.112302 9.241707 H2O - O 0.846293 5.595877 3.820630 H2O - H 1.637363 5.184910 4.169264 H2O - H 0.427645 4.908936 3.301903 H2O - O 9.785620 8.164617 3.657879 H2O - H 9.971698 7.227076 3.709104 H2O - H 10.647901 8.579244 3.629806 H2O - O 8.509982 4.430362 2.679946 H2O - H 8.046808 5.126383 2.213838 H2O - H 7.995317 4.290074 3.474723 H2O - O 1.337625 8.580920 8.272484 H2O - H 1.872601 7.864672 7.930401 H2O - H 0.837635 8.186808 8.987268 H2O - O 8.054437 9.221335 1.991376 H2O - H 8.314696 10.115534 2.212519 H2O - H 8.687134 8.667252 2.448452 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O + O 1.251703 2.406261 7.769908 H2O + H 0.554129 2.982634 8.082024 H2O + H 1.771257 2.954779 7.182181 H2O + O 1.596302 6.920128 0.656695 H2O + H 2.112148 6.126321 0.798136 H2O + H 1.776389 7.463264 1.424030 H2O + O 2.957518 3.771868 1.877387 H2O + H 3.754249 3.824017 1.349436 H2O + H 3.010580 4.524142 2.466878 H2O + O 0.228972 5.884026 6.532308 H2O + H 0.939475 5.243834 6.571945 H2O + H 0.515723 6.520548 5.877445 H2O + O 9.023431 6.119654 0.092451 H2O + H 9.852960 6.490366 0.393593 H2O + H 8.556008 6.860063 -0.294256 H2O + O 7.256289 8.493641 5.772041 H2O + H 7.886607 7.941321 6.234506 H2O + H 7.793855 9.141028 5.315813 H2O + O 5.090422 9.467016 0.743177 H2O + H 4.467366 9.971162 0.219851 H2O + H 5.758685 10.102795 0.998994 H2O + O 6.330888 7.363471 3.747750 H2O + H 6.652693 7.917443 3.036562 H2O + H 6.711966 7.743594 4.539279 H2O + O 7.763819 8.349367 9.279457 H2O + H 7.751955 8.745180 10.150905 H2O + H 7.829208 9.092212 8.679343 H2O + O 8.280798 3.837153 5.799282 H2O + H 8.312540 3.218330 6.528858 H2O + H 8.508855 4.680699 6.189990 H2O + O 8.878250 2.025797 1.664102 H2O + H 9.742249 1.704975 1.922581 H2O + H 8.799060 2.876412 2.095861 H2O + O 9.160372 0.285100 6.871004 H2O + H 9.505360 1.161677 6.701213 H2O + H 9.920117 -0.219794 7.161006 H2O + O 4.962043 4.134437 0.173376 H2O + H 4.749903 4.186003 -0.758595 H2O + H 5.248010 5.018415 0.403676 H2O + O 2.802896 8.690383 2.435952 H2O + H 3.576065 9.078451 2.026264 H2O + H 2.720238 9.146974 3.273164 H2O + O 9.123223 3.549232 8.876721 H2O + H 9.085561 4.493058 9.031660 H2O + H 9.215391 3.166305 9.749133 H2O + O 1.453702 1.402538 2.358278 H2O + H 1.999705 2.060411 1.927796 H2O + H 1.824184 0.564565 2.081195 H2O + O 6.536550 1.146790 7.609732 H2O + H 7.430334 0.849764 7.438978 H2O + H 6.576029 1.537017 8.482885 H2O + O 2.766709 0.881503 9.544263 H2O + H 2.415851 1.576460 8.987338 H2O + H 2.276957 0.099537 9.289499 H2O + O 0.856426 2.075964 5.010625 H2O + H 1.160987 1.818023 4.140602 H2O + H 0.350256 2.874437 4.860741 H2O + O 6.386036 1.918950 0.242690 H2O + H 5.768804 2.638450 0.375264 H2O + H 7.221823 2.257514 0.563730 H2O + O 2.733023 4.452756 5.850203 H2O + H 3.260797 5.243390 5.962382 H2O + H 3.347848 3.732214 5.988196 H2O + O 4.600039 9.254314 6.575944 H2O + H 5.328688 9.073059 5.982269 H2O + H 5.007063 9.672150 7.334875 H2O + O 3.665373 6.210561 3.158420 H2O + H 4.566850 6.413356 3.408312 H2O + H 3.273115 7.061666 2.963521 H2O + O 3.371648 6.925594 7.476036 H2O + H 3.878372 7.435003 6.843607 H2O + H 3.884673 6.966316 8.283117 H2O + O 5.287920 3.270653 6.155080 H2O + H 5.918240 3.116802 5.451335 H2O + H 5.355924 2.495093 6.711958 H2O + O 5.225237 6.959594 9.582991 H2O + H 5.071858 7.687254 10.185667 H2O + H 6.106394 7.112302 9.241707 H2O + O 0.846293 5.595877 3.820630 H2O + H 1.637363 5.184910 4.169264 H2O + H 0.427645 4.908936 3.301903 H2O + O 9.785620 8.164617 3.657879 H2O + H 9.971698 7.227076 3.709104 H2O + H 10.647901 8.579244 3.629806 H2O + O 8.509982 4.430362 2.679946 H2O + H 8.046808 5.126383 2.213838 H2O + H 7.995317 4.290074 3.474723 H2O + O 1.337625 8.580920 8.272484 H2O + H 1.872601 7.864672 7.930401 H2O + H 0.837635 8.186808 8.987268 H2O + O 8.054437 9.221335 1.991376 H2O + H 8.314696 10.115534 2.212519 H2O + H 8.687134 8.667252 2.448452 H2O &END COORD + &PRINT + &ATOMIC_COORDINATES OFF + &END ATOMIC_COORDINATES + &MOLECULES OFF + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + EXTENDED_FFT_LENGTHS + PRINT_LEVEL MEDIUM PROJECT bench_dftb RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - &TIMINGS - TIME_MPI .TRUE. - &END - EXTENDED_FFT_LENGTHS -! CALLGRAPH MASTER + ! CALLGRAPH MASTER &DBCSR ! USE_MPI_EXP .TRUE. ! COMM_THREAD_LOAD 20 - &END -! TRACE -! TRACE_MAX 1000 + &END DBCSR + &TIMINGS + TIME_MPI .TRUE. + &END TIMINGS + ! TRACE + ! TRACE_MAX 1000 &END GLOBAL diff --git a/benchmarks/QS_single_node/dbcsr.inp b/benchmarks/QS_single_node/dbcsr.inp index 93ecd079b2..da506ab206 100644 --- a/benchmarks/QS_single_node/dbcsr.inp +++ b/benchmarks/QS_single_node/dbcsr.inp @@ -1,49 +1,50 @@ &GLOBAL - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM PROGRAM_NAME TEST RUN_TYPE NONE &END GLOBAL + &TEST &CP_DBCSR - K 13800 - M 13800 - N 13800 - TRANSA FALSE - TRANSB TRUE - N_LOOP 3 - ASPARSITY 0.70 - BSPARSITY 0.70 - CSPARSITY 0.70 - bs_m 1 23 - bs_k 1 23 - bs_n 1 23 - &END + ASPARSITY 0.70 + BSPARSITY 0.70 + BS_K 1 23 + BS_M 1 23 + BS_N 1 23 + CSPARSITY 0.70 + K 13800 + M 13800 + N 13800 + N_LOOP 3 + TRANSA FALSE + TRANSB TRUE + &END CP_DBCSR &CP_DBCSR - K 12800 - M 12800 - N 12800 - TRANSA FALSE - TRANSB TRUE - N_LOOP 3 - ASPARSITY 0.70 - BSPARSITY 0.70 - CSPARSITY 0.70 - bs_m 1 32 - bs_k 1 32 - bs_n 1 32 - &END + ASPARSITY 0.70 + BSPARSITY 0.70 + BS_K 1 32 + BS_M 1 32 + BS_N 1 32 + CSPARSITY 0.70 + K 12800 + M 12800 + N 12800 + N_LOOP 3 + TRANSA FALSE + TRANSB TRUE + &END CP_DBCSR &CP_DBCSR - K 13800 - M 13800 - N 13800 - TRANSA FALSE - TRANSB TRUE - N_LOOP 3 - ASPARSITY 0.70 - BSPARSITY 0.70 - CSPARSITY 0.70 - bs_m 1 13 2 5 - bs_k 1 13 2 5 - bs_n 1 13 2 5 - &END + ASPARSITY 0.70 + BSPARSITY 0.70 + BS_K 1 13 2 5 + BS_M 1 13 2 5 + BS_N 1 13 2 5 + CSPARSITY 0.70 + K 13800 + M 13800 + N 13800 + N_LOOP 3 + TRANSA FALSE + TRANSB TRUE + &END CP_DBCSR &END TEST diff --git a/benchmarks/QS_single_node/diag_cu144_broy.inp b/benchmarks/QS_single_node/diag_cu144_broy.inp index 7ac443c693..23956ff8f8 100644 --- a/benchmarks/QS_single_node/diag_cu144_broy.inp +++ b/benchmarks/QS_single_node/diag_cu144_broy.inp @@ -5,142 +5,143 @@ &PRINT_ELPA ON &END PRINT_ELPA &END GLOBAL + &FORCE_EVAL METHOD Quickstep - STRESS_TENSOR ANALYTICAL + STRESS_TENSOR ANALYTICAL &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - NGRIDS 5 CUTOFF 400 + NGRIDS 5 REL_CUTOFF 40 &END MGRID &QS + EXTRAPOLATION USE_PREV_WF METHOD GPW - EXTRAPOLATION USE_PREV_WF &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 ADDED_MOS 100 - &SMEAR ON - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE [K] 300 - &END SMEAR + EPS_SCF 1.0E-6 + SCF_GUESS ATOMIC &DIAGONALIZATION - ALGORITHM STANDARD - EPS_ADAPT 0.01 + ALGORITHM STANDARD + EPS_ADAPT 0.01 &END DIAGONALIZATION &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.1 - BETA 1.5 - NBROYDEN 8 - &END + ALPHA 0.1 + BETA 1.5 + METHOD BROYDEN_MIXING + NBROYDEN 8 + &END MIXING &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT + &SMEAR ON + ELECTRONIC_TEMPERATURE [K] 300 + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &VDW_POTENTIAL - POTENTIAL_TYPE NON_LOCAL + POTENTIAL_TYPE NON_LOCAL &NON_LOCAL CUTOFF 300 - TYPE RVV10 KERNEL_FILE_NAME rVV10_kernel_table.dat + TYPE RVV10 &END NON_LOCAL &END VDW_POTENTIAL + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL 2 1 1 - &END &CELL ABC 15.315933 13.263986 4.168469 MULTIPLE_UNIT_CELL 2 1 1 &END CELL &COORD - Cu 0. -5.895105 -4.168469 - Cu -2.5526555 -5.895105 -4.168469 - Cu -3.8289833 -3.6844404 -4.168469 - Cu -1.2763277 -3.6844404 -4.168469 - Cu 5.105311 -5.895105 -4.168469 - Cu 2.5526555 -5.895105 -4.168469 - Cu 1.2763276 -3.6844404 -4.168469 - Cu 3.8289833 -3.6844404 -4.168469 - Cu -5.1053114 -5.895105 -4.168469 - Cu 7.6579666 -5.895105 -4.168469 - Cu 6.3816385 -3.6844404 -4.168469 - Cu -6.3816395 -3.6844404 -4.168469 - Cu 0. -1.4737763 -4.168469 - Cu -2.5526555 -1.4737763 -4.168469 - Cu -3.8289833 0.7368884 -4.168469 - Cu -1.2763277 0.7368884 -4.168469 - Cu 5.105311 -1.4737763 -4.168469 - Cu 2.5526555 -1.4737763 -4.168469 - Cu 1.2763276 0.7368884 -4.168469 - Cu 3.8289833 0.7368884 -4.168469 - Cu -5.1053114 -1.4737763 -4.168469 - Cu 7.6579666 -1.4737763 -4.168469 - Cu 6.3816385 0.7368884 -4.168469 - Cu -6.3816395 0.7368884 -4.168469 - Cu 0. 2.9475527 -4.168469 - Cu -2.5526555 2.9475527 -4.168469 - Cu -3.8289833 5.1582174 -4.168469 - Cu -1.2763277 5.1582174 -4.168469 - Cu 5.105311 2.9475527 -4.168469 - Cu 2.5526555 2.9475527 -4.168469 - Cu 1.2763276 5.1582174 -4.168469 - Cu 3.8289833 5.1582174 -4.168469 - Cu -5.1053114 2.9475527 -4.168469 - Cu 7.6579666 2.9475527 -4.168469 - Cu 6.3816385 5.1582174 -4.168469 - Cu -6.3816395 5.1582174 -4.168469 - Cu 2.5526555 5.8951044 -2.0842345 - Cu 0. 5.8951044 -2.0842345 - Cu -1.2763278 -5.158217 -2.0842345 - Cu 1.2763277 -5.158217 -2.0842345 - Cu 7.6579666 5.8951044 -2.0842345 - Cu 5.105311 5.8951044 -2.0842345 - Cu 3.828983 -5.158217 -2.0842345 - Cu 6.3816385 -5.158217 -2.0842345 - Cu -2.5526562 5.8951044 -2.0842345 - Cu -5.1053114 5.8951044 -2.0842345 - Cu -6.3816395 -5.158217 -2.0842345 - Cu -3.8289843 -5.158217 -2.0842345 - Cu 2.5526555 -2.9475527 -2.0842345 - Cu 0. -2.9475527 -2.0842345 - Cu -1.2763278 -0.73688793 -2.0842345 - Cu 1.2763277 -0.73688793 -2.0842345 - Cu 7.6579666 -2.9475527 -2.0842345 - Cu 5.105311 -2.9475527 -2.0842345 - Cu 3.828983 -0.73688793 -2.0842345 - Cu 6.3816385 -0.73688793 -2.0842345 - Cu -2.5526562 -2.9475527 -2.0842345 - Cu -5.1053114 -2.9475527 -2.0842345 - Cu -6.3816395 -0.73688793 -2.0842345 - Cu -3.8289843 -0.73688793 -2.0842345 - Cu 2.5526555 1.4737759 -2.0842345 - Cu 0. 1.4737759 -2.0842345 - Cu -1.2763278 3.6844397 -2.0842345 - Cu 1.2763277 3.6844397 -2.0842345 - Cu 7.6579666 1.4737759 -2.0842345 - Cu 5.105311 1.4737759 -2.0842345 - Cu 3.828983 3.6844397 -2.0842345 - Cu 6.3816385 3.6844397 -2.0842345 - Cu -2.5526562 1.4737759 -2.0842345 - Cu -5.1053114 1.4737759 -2.0842345 - Cu -6.3816395 3.6844397 -2.0842345 - Cu -3.8289843 3.6844397 -2.0842345 + Cu 0. -5.895105 -4.168469 + Cu -2.5526555 -5.895105 -4.168469 + Cu -3.8289833 -3.6844404 -4.168469 + Cu -1.2763277 -3.6844404 -4.168469 + Cu 5.105311 -5.895105 -4.168469 + Cu 2.5526555 -5.895105 -4.168469 + Cu 1.2763276 -3.6844404 -4.168469 + Cu 3.8289833 -3.6844404 -4.168469 + Cu -5.1053114 -5.895105 -4.168469 + Cu 7.6579666 -5.895105 -4.168469 + Cu 6.3816385 -3.6844404 -4.168469 + Cu -6.3816395 -3.6844404 -4.168469 + Cu 0. -1.4737763 -4.168469 + Cu -2.5526555 -1.4737763 -4.168469 + Cu -3.8289833 0.7368884 -4.168469 + Cu -1.2763277 0.7368884 -4.168469 + Cu 5.105311 -1.4737763 -4.168469 + Cu 2.5526555 -1.4737763 -4.168469 + Cu 1.2763276 0.7368884 -4.168469 + Cu 3.8289833 0.7368884 -4.168469 + Cu -5.1053114 -1.4737763 -4.168469 + Cu 7.6579666 -1.4737763 -4.168469 + Cu 6.3816385 0.7368884 -4.168469 + Cu -6.3816395 0.7368884 -4.168469 + Cu 0. 2.9475527 -4.168469 + Cu -2.5526555 2.9475527 -4.168469 + Cu -3.8289833 5.1582174 -4.168469 + Cu -1.2763277 5.1582174 -4.168469 + Cu 5.105311 2.9475527 -4.168469 + Cu 2.5526555 2.9475527 -4.168469 + Cu 1.2763276 5.1582174 -4.168469 + Cu 3.8289833 5.1582174 -4.168469 + Cu -5.1053114 2.9475527 -4.168469 + Cu 7.6579666 2.9475527 -4.168469 + Cu 6.3816385 5.1582174 -4.168469 + Cu -6.3816395 5.1582174 -4.168469 + Cu 2.5526555 5.8951044 -2.0842345 + Cu 0. 5.8951044 -2.0842345 + Cu -1.2763278 -5.158217 -2.0842345 + Cu 1.2763277 -5.158217 -2.0842345 + Cu 7.6579666 5.8951044 -2.0842345 + Cu 5.105311 5.8951044 -2.0842345 + Cu 3.828983 -5.158217 -2.0842345 + Cu 6.3816385 -5.158217 -2.0842345 + Cu -2.5526562 5.8951044 -2.0842345 + Cu -5.1053114 5.8951044 -2.0842345 + Cu -6.3816395 -5.158217 -2.0842345 + Cu -3.8289843 -5.158217 -2.0842345 + Cu 2.5526555 -2.9475527 -2.0842345 + Cu 0. -2.9475527 -2.0842345 + Cu -1.2763278 -0.73688793 -2.0842345 + Cu 1.2763277 -0.73688793 -2.0842345 + Cu 7.6579666 -2.9475527 -2.0842345 + Cu 5.105311 -2.9475527 -2.0842345 + Cu 3.828983 -0.73688793 -2.0842345 + Cu 6.3816385 -0.73688793 -2.0842345 + Cu -2.5526562 -2.9475527 -2.0842345 + Cu -5.1053114 -2.9475527 -2.0842345 + Cu -6.3816395 -0.73688793 -2.0842345 + Cu -3.8289843 -0.73688793 -2.0842345 + Cu 2.5526555 1.4737759 -2.0842345 + Cu 0. 1.4737759 -2.0842345 + Cu -1.2763278 3.6844397 -2.0842345 + Cu 1.2763277 3.6844397 -2.0842345 + Cu 7.6579666 1.4737759 -2.0842345 + Cu 5.105311 1.4737759 -2.0842345 + Cu 3.828983 3.6844397 -2.0842345 + Cu 6.3816385 3.6844397 -2.0842345 + Cu -2.5526562 1.4737759 -2.0842345 + Cu -5.1053114 1.4737759 -2.0842345 + Cu -6.3816395 3.6844397 -2.0842345 + Cu -3.8289843 3.6844397 -2.0842345 &END COORD &KIND Cu BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q11 &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 2 1 1 + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/benchmarks/QS_single_node/diag_cu72_broy.inp b/benchmarks/QS_single_node/diag_cu72_broy.inp index 9261a3e1d5..ea3083dff5 100644 --- a/benchmarks/QS_single_node/diag_cu72_broy.inp +++ b/benchmarks/QS_single_node/diag_cu72_broy.inp @@ -5,55 +5,56 @@ &PRINT_ELPA ON &END PRINT_ELPA &END GLOBAL + &FORCE_EVAL METHOD Quickstep - STRESS_TENSOR ANALYTICAL + STRESS_TENSOR ANALYTICAL &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - NGRIDS 5 CUTOFF 400 + NGRIDS 5 REL_CUTOFF 40 &END MGRID &QS + EXTRAPOLATION USE_PREV_WF METHOD GPW - EXTRAPOLATION USE_PREV_WF &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 ADDED_MOS 100 - &SMEAR ON - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE [K] 300 - &END SMEAR + EPS_SCF 1.0E-6 + SCF_GUESS ATOMIC &DIAGONALIZATION - ALGORITHM STANDARD - EPS_ADAPT 0.01 + ALGORITHM STANDARD + EPS_ADAPT 0.01 &END DIAGONALIZATION &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.1 - BETA 1.5 - NBROYDEN 8 - &END + ALPHA 0.1 + BETA 1.5 + METHOD BROYDEN_MIXING + NBROYDEN 8 + &END MIXING &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT + &SMEAR ON + ELECTRONIC_TEMPERATURE [K] 300 + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &VDW_POTENTIAL - POTENTIAL_TYPE NON_LOCAL + POTENTIAL_TYPE NON_LOCAL &NON_LOCAL CUTOFF 300 - TYPE RVV10 KERNEL_FILE_NAME rVV10_kernel_table.dat + TYPE RVV10 &END NON_LOCAL &END VDW_POTENTIAL + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -61,78 +62,78 @@ ABC 15.315933 13.263986 4.168469 &END CELL &COORD - Cu 0. -5.895105 -4.168469 - Cu -2.5526555 -5.895105 -4.168469 - Cu -3.8289833 -3.6844404 -4.168469 - Cu -1.2763277 -3.6844404 -4.168469 - Cu 5.105311 -5.895105 -4.168469 - Cu 2.5526555 -5.895105 -4.168469 - Cu 1.2763276 -3.6844404 -4.168469 - Cu 3.8289833 -3.6844404 -4.168469 - Cu -5.1053114 -5.895105 -4.168469 - Cu 7.6579666 -5.895105 -4.168469 - Cu 6.3816385 -3.6844404 -4.168469 - Cu -6.3816395 -3.6844404 -4.168469 - Cu 0. -1.4737763 -4.168469 - Cu -2.5526555 -1.4737763 -4.168469 - Cu -3.8289833 0.7368884 -4.168469 - Cu -1.2763277 0.7368884 -4.168469 - Cu 5.105311 -1.4737763 -4.168469 - Cu 2.5526555 -1.4737763 -4.168469 - Cu 1.2763276 0.7368884 -4.168469 - Cu 3.8289833 0.7368884 -4.168469 - Cu -5.1053114 -1.4737763 -4.168469 - Cu 7.6579666 -1.4737763 -4.168469 - Cu 6.3816385 0.7368884 -4.168469 - Cu -6.3816395 0.7368884 -4.168469 - Cu 0. 2.9475527 -4.168469 - Cu -2.5526555 2.9475527 -4.168469 - Cu -3.8289833 5.1582174 -4.168469 - Cu -1.2763277 5.1582174 -4.168469 - Cu 5.105311 2.9475527 -4.168469 - Cu 2.5526555 2.9475527 -4.168469 - Cu 1.2763276 5.1582174 -4.168469 - Cu 3.8289833 5.1582174 -4.168469 - Cu -5.1053114 2.9475527 -4.168469 - Cu 7.6579666 2.9475527 -4.168469 - Cu 6.3816385 5.1582174 -4.168469 - Cu -6.3816395 5.1582174 -4.168469 - Cu 2.5526555 5.8951044 -2.0842345 - Cu 0. 5.8951044 -2.0842345 - Cu -1.2763278 -5.158217 -2.0842345 - Cu 1.2763277 -5.158217 -2.0842345 - Cu 7.6579666 5.8951044 -2.0842345 - Cu 5.105311 5.8951044 -2.0842345 - Cu 3.828983 -5.158217 -2.0842345 - Cu 6.3816385 -5.158217 -2.0842345 - Cu -2.5526562 5.8951044 -2.0842345 - Cu -5.1053114 5.8951044 -2.0842345 - Cu -6.3816395 -5.158217 -2.0842345 - Cu -3.8289843 -5.158217 -2.0842345 - Cu 2.5526555 -2.9475527 -2.0842345 - Cu 0. -2.9475527 -2.0842345 - Cu -1.2763278 -0.73688793 -2.0842345 - Cu 1.2763277 -0.73688793 -2.0842345 - Cu 7.6579666 -2.9475527 -2.0842345 - Cu 5.105311 -2.9475527 -2.0842345 - Cu 3.828983 -0.73688793 -2.0842345 - Cu 6.3816385 -0.73688793 -2.0842345 - Cu -2.5526562 -2.9475527 -2.0842345 - Cu -5.1053114 -2.9475527 -2.0842345 - Cu -6.3816395 -0.73688793 -2.0842345 - Cu -3.8289843 -0.73688793 -2.0842345 - Cu 2.5526555 1.4737759 -2.0842345 - Cu 0. 1.4737759 -2.0842345 - Cu -1.2763278 3.6844397 -2.0842345 - Cu 1.2763277 3.6844397 -2.0842345 - Cu 7.6579666 1.4737759 -2.0842345 - Cu 5.105311 1.4737759 -2.0842345 - Cu 3.828983 3.6844397 -2.0842345 - Cu 6.3816385 3.6844397 -2.0842345 - Cu -2.5526562 1.4737759 -2.0842345 - Cu -5.1053114 1.4737759 -2.0842345 - Cu -6.3816395 3.6844397 -2.0842345 - Cu -3.8289843 3.6844397 -2.0842345 + Cu 0. -5.895105 -4.168469 + Cu -2.5526555 -5.895105 -4.168469 + Cu -3.8289833 -3.6844404 -4.168469 + Cu -1.2763277 -3.6844404 -4.168469 + Cu 5.105311 -5.895105 -4.168469 + Cu 2.5526555 -5.895105 -4.168469 + Cu 1.2763276 -3.6844404 -4.168469 + Cu 3.8289833 -3.6844404 -4.168469 + Cu -5.1053114 -5.895105 -4.168469 + Cu 7.6579666 -5.895105 -4.168469 + Cu 6.3816385 -3.6844404 -4.168469 + Cu -6.3816395 -3.6844404 -4.168469 + Cu 0. -1.4737763 -4.168469 + Cu -2.5526555 -1.4737763 -4.168469 + Cu -3.8289833 0.7368884 -4.168469 + Cu -1.2763277 0.7368884 -4.168469 + Cu 5.105311 -1.4737763 -4.168469 + Cu 2.5526555 -1.4737763 -4.168469 + Cu 1.2763276 0.7368884 -4.168469 + Cu 3.8289833 0.7368884 -4.168469 + Cu -5.1053114 -1.4737763 -4.168469 + Cu 7.6579666 -1.4737763 -4.168469 + Cu 6.3816385 0.7368884 -4.168469 + Cu -6.3816395 0.7368884 -4.168469 + Cu 0. 2.9475527 -4.168469 + Cu -2.5526555 2.9475527 -4.168469 + Cu -3.8289833 5.1582174 -4.168469 + Cu -1.2763277 5.1582174 -4.168469 + Cu 5.105311 2.9475527 -4.168469 + Cu 2.5526555 2.9475527 -4.168469 + Cu 1.2763276 5.1582174 -4.168469 + Cu 3.8289833 5.1582174 -4.168469 + Cu -5.1053114 2.9475527 -4.168469 + Cu 7.6579666 2.9475527 -4.168469 + Cu 6.3816385 5.1582174 -4.168469 + Cu -6.3816395 5.1582174 -4.168469 + Cu 2.5526555 5.8951044 -2.0842345 + Cu 0. 5.8951044 -2.0842345 + Cu -1.2763278 -5.158217 -2.0842345 + Cu 1.2763277 -5.158217 -2.0842345 + Cu 7.6579666 5.8951044 -2.0842345 + Cu 5.105311 5.8951044 -2.0842345 + Cu 3.828983 -5.158217 -2.0842345 + Cu 6.3816385 -5.158217 -2.0842345 + Cu -2.5526562 5.8951044 -2.0842345 + Cu -5.1053114 5.8951044 -2.0842345 + Cu -6.3816395 -5.158217 -2.0842345 + Cu -3.8289843 -5.158217 -2.0842345 + Cu 2.5526555 -2.9475527 -2.0842345 + Cu 0. -2.9475527 -2.0842345 + Cu -1.2763278 -0.73688793 -2.0842345 + Cu 1.2763277 -0.73688793 -2.0842345 + Cu 7.6579666 -2.9475527 -2.0842345 + Cu 5.105311 -2.9475527 -2.0842345 + Cu 3.828983 -0.73688793 -2.0842345 + Cu 6.3816385 -0.73688793 -2.0842345 + Cu -2.5526562 -2.9475527 -2.0842345 + Cu -5.1053114 -2.9475527 -2.0842345 + Cu -6.3816395 -0.73688793 -2.0842345 + Cu -3.8289843 -0.73688793 -2.0842345 + Cu 2.5526555 1.4737759 -2.0842345 + Cu 0. 1.4737759 -2.0842345 + Cu -1.2763278 3.6844397 -2.0842345 + Cu 1.2763277 3.6844397 -2.0842345 + Cu 7.6579666 1.4737759 -2.0842345 + Cu 5.105311 1.4737759 -2.0842345 + Cu 3.828983 3.6844397 -2.0842345 + Cu 6.3816385 3.6844397 -2.0842345 + Cu -2.5526562 1.4737759 -2.0842345 + Cu -5.1053114 1.4737759 -2.0842345 + Cu -6.3816395 3.6844397 -2.0842345 + Cu -3.8289843 3.6844397 -2.0842345 &END COORD &KIND Cu BASIS_SET DZVP-MOLOPT-SR-GTH diff --git a/benchmarks/QS_stmv/stmv_xtb.inp b/benchmarks/QS_stmv/stmv_xtb.inp index 499dc16908..aae507c64d 100644 --- a/benchmarks/QS_stmv/stmv_xtb.inp +++ b/benchmarks/QS_stmv/stmv_xtb.inp @@ -1,95 +1,97 @@ +&GLOBAL + CALLGRAPH MASTER + EXTENDED_FFT_LENGTHS + PRINT_LEVEL MEDIUM + PROJECT STMV + RUN_TYPE GEO_OPT + SAVE_MEM + # TRACE + # TRACE_MASTER + # TRACE_MAX 2000 + &TIMINGS + TIME_MPI + &END TIMINGS +&END GLOBAL + +&MOTION + &GEO_OPT + ! use more iterations for added realism. + MAX_ITER 1 + OPTIMIZER LBFGS + &LBFGS + TRUST_RADIUS 0.05 + &END LBFGS + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT + &LS_SCF + EPS_FILTER 1E-7 + EPS_SCF 1E-7 + EXTRAPOLATION_ORDER 1 + MATRIX_CLUSTER_TYPE MOLECULAR + MAX_ITER_LANCZOS 128 + MAX_SCF 30 + MIXING_FRACTION 0.10 + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES .FALSE. + S_PRECONDITIONER NONE + &CURVY_STEPS + &END CURVY_STEPS + &END LS_SCF + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + O_SPLINE 5 + &END EWALD + &END POISSON + &PRINT + &MULLIKEN ON + FILENAME mulliken + &END MULLIKEN + &END PRINT &QS LS_SCF METHOD xTB - &xTB - DO_EWALD T - &END xTB &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION + &XTB + DO_EWALD T + &END XTB &END QS - &PRINT - &MULLIKEN ON - FILENAME mulliken - &END - &END - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - O_SPLINE 5 - &END EWALD - &END POISSON - &LS_SCF - EPS_SCF 1E-7 - EPS_FILTER 1E-7 - MAX_SCF 30 - PURIFICATION_METHOD TRS4 - MIXING_FRACTION 0.10 - REPORT_ALL_SPARSITIES .FALSE. - MAX_ITER_LANCZOS 128 - EXTRAPOLATION_ORDER 1 - MATRIX_CLUSTER_TYPE MOLECULAR - &CURVY_STEPS - &END - S_PRECONDITIONER NONE - &END &END DFT &SUBSYS &CELL ABC 216.832 216.832 216.832 &END CELL -! -! coord_mol is directly derived from online available stmv.psf/stmv.pdb -! it declares each water molecule a molecule, whereas each atom of the virus is an atom as well. -! + ! + ! coord_mol is directly derived from online available stmv.psf/stmv.pdb + ! it declares each water molecule a molecule, whereas each atom of the virus is an atom as well. + ! &COORD @INCLUDE 'coord_mol' &END COORD + ! &TOPOLOGY + ! CONN_FILE ./stmv.psf + ! CONNECTIVITY PSF + ! COORD_FILE_NAME ./stmv.pdb + ! COORDINATE PDB + ! PARA_RES .FALSE. + ! &END TOPOLOGY + &PRINT + &ATOMIC_COORDINATES OFF + &END ATOMIC_COORDINATES + &MOLECULES OFF + &END MOLECULES + &END PRINT &TOPOLOGY CONNECTIVITY USER PARA_RES .FALSE. &END TOPOLOGY - ! &TOPOLOGY - ! CONN_FILE ./stmv.psf - ! CONNECTIVITY PSF - ! COORD_FILE_NAME ./stmv.pdb - ! COORDINATE PDB - ! PARA_RES .FALSE. - ! &END TOPOLOGY - &PRINT - &ATOMIC_COORDINATES OFF - &END - &MOLECULES OFF - &END - &END &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT STMV - RUN_TYPE GEO_OPT - PRINT_LEVEL MEDIUM - EXTENDED_FFT_LENGTHS - SAVE_MEM -# TRACE -# TRACE_MASTER -# TRACE_MAX 2000 - &TIMINGS - TIME_MPI - &END - CALLGRAPH MASTER -&END GLOBAL -&MOTION - &GEO_OPT - &LBFGS - TRUST_RADIUS 0.05 - &END - OPTIMIZER LBFGS - ! use more iterations for added realism. - MAX_ITER 1 - &END -&END diff --git a/data/Fist/UO2/UO2-cell_opt.inp b/data/Fist/UO2/UO2-cell_opt.inp index 9bb83538c3..d6c78247c8 100644 --- a/data/Fist/UO2/UO2-cell_opt.inp +++ b/data/Fist/UO2/UO2-cell_opt.inp @@ -1,145 +1,135 @@ # https://doi.org/10.1557/opl.2012.520 # https://doi.org/10.1103/PhysRevB.85.184103 - # UO2 fluorite structure (#225) @SET system UO2 - # Relax atoms and cell @SET run_type cell_opt - # Select force field parameter file @SET ff Morelon @SET ffp_file ${ff}.ffp - # Use 5x5x5 unit cells @SET na 5 @SET nb ${na} @SET nc ${na} - @SET project ${system}-${run_type}-${na}x${nb}x${nc}-${ff} - # Experimental lattice constant @SET a 5.4682 @SET b ${a} @SET c ${a} - # Set grid size for SPME (approx. 2 points per Angstrom) @SET ngpa 12*${na} @SET ngpb ${ngpa} @SET ngpc ${ngpa} - # Control print frequency @SET PF 1 - &GLOBAL - PREFERRED_DIAG_LIBRARY ScaLAPACK - PRINT_LEVEL low # medium - PROJECT_NAME ${project} - RUN_TYPE ${run_type} + PREFERRED_DIAG_LIBRARY ScaLAPACK + PRINT_LEVEL low # medium + PROJECT_NAME ${project} + RUN_TYPE ${run_type} &END GLOBAL # Uncomment to restart a run #&EXT_RESTART # RESTART_FILE_NAME ${project}-1.restart #&END EXT_RESTART - &MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 1.0 - KEEP_ANGLES no - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER LBFGS # CG - PRESSURE_TOLERANCE [bar] 2.0 - RMS_DR 0.0003 - RMS_FORCE 0.00003 - TYPE direct_cell_opt - &CG - &LINE_SEARCH - TYPE 2PNT - &END LINE_SEARCH - &END CG - &LBFGS - TRUST_RADIUS 0.1 - &END LBFGS - &END CELL_OPT - &PRINT - &CELL on - &EACH - MD ${PF} - &END EACH - &END CELL - &STRESS on - &EACH - MD ${PF} - &END EACH - &END STRESS - &RESTART on - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD ${PF} - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRUCTURE_DATA on - DISTANCE 1 5 - &END STRUCTURE_DATA - &TRAJECTORY on - FORMAT xyz - &EACH - MD ${PF} - &END EACH - &END TRAJECTORY - &END PRINT + &CELL_OPT + EXTERNAL_PRESSURE [bar] 1.0 + KEEP_ANGLES no + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER LBFGS # CG + PRESSURE_TOLERANCE [bar] 2.0 + RMS_DR 0.0003 + RMS_FORCE 0.00003 + TYPE direct_cell_opt + &CG + &LINE_SEARCH + TYPE 2PNT + &END LINE_SEARCH + &END CG + &LBFGS + TRUST_RADIUS 0.1 + &END LBFGS + &END CELL_OPT + &PRINT + &CELL on + &EACH + MD ${PF} + &END EACH + &END CELL + &RESTART on + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD ${PF} + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRESS on + &EACH + MD ${PF} + &END EACH + &END STRESS + &STRUCTURE_DATA on + DISTANCE 1 5 + &END STRUCTURE_DATA + &TRAJECTORY on + FORMAT xyz + &EACH + MD ${PF} + &END EACH + &END TRAJECTORY + &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR analytical - &MM - @INCLUDE ${ffp_file} - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX ${ngpa} ${ngpb} ${ngpc} - &END EWALD - &END POISSON - &PRINT - &FF_INFO off - SPLINE_DATA - SPLINE_INFO - &END FF_INFO - &END PRINT - &END MM - &SUBSYS - &CELL - ABC ${a} ${b} ${c} - MULTIPLE_UNIT_CELL ${na} ${nb} ${nc} - &END CELL - &COORD - SCALED - U 0 0 0 UO2 1 - U 0 1/2 1/2 UO2 1 - U 1/2 0 1/2 UO2 1 - U 1/2 1/2 0 UO2 1 - O 1/4 1/4 1/4 UO2 1 - O 3/4 1/4 1/4 UO2 1 - O 1/4 3/4 1/4 UO2 1 - O 3/4 3/4 1/4 UO2 1 - O 1/4 1/4 3/4 UO2 1 - O 3/4 1/4 3/4 UO2 1 - O 1/4 3/4 3/4 UO2 1 - O 3/4 3/4 3/4 UO2 1 - &END COORD - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - MULTIPLE_UNIT_CELL ${na} ${nb} ${nc} - PARA_RES off - &END TOPOLOGY - &END SUBSYS + METHOD Fist + STRESS_TENSOR analytical + &MM +@INCLUDE ${ffp_file} + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX ${ngpa} ${ngpb} ${ngpc} + &END EWALD + &END POISSON + &PRINT + &FF_INFO off + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM + &SUBSYS + &CELL + ABC ${a} ${b} ${c} + MULTIPLE_UNIT_CELL ${na} ${nb} ${nc} + &END CELL + &COORD + SCALED + U 0 0 0 UO2 1 + U 0 1/2 1/2 UO2 1 + U 1/2 0 1/2 UO2 1 + U 1/2 1/2 0 UO2 1 + O 1/4 1/4 1/4 UO2 1 + O 3/4 1/4 1/4 UO2 1 + O 1/4 3/4 1/4 UO2 1 + O 3/4 3/4 1/4 UO2 1 + O 1/4 1/4 3/4 UO2 1 + O 3/4 1/4 3/4 UO2 1 + O 1/4 3/4 3/4 UO2 1 + O 3/4 3/4 3/4 UO2 1 + &END COORD + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + MULTIPLE_UNIT_CELL ${na} ${nb} ${nc} + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/docs/methods/dft/lrigpw_example.inp b/docs/methods/dft/lrigpw_example.inp index 1e47d1f390..245ab36e62 100644 --- a/docs/methods/dft/lrigpw_example.inp +++ b/docs/methods/dft/lrigpw_example.inp @@ -1,327 +1,328 @@ &GLOBAL + PRINT_LEVEL MEDIUM PROJECT PROJECT 7B_lri RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_LRIGPW_AUXMOLOPT - BASIS_SET_FILE_NAME BASIS_MOLOPT + BASIS_SET_FILE_NAME BASIS_LRIGPW_AUXMOLOPT + BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 800 - REL_CUTOFF 50 + CUTOFF 800 + REL_CUTOFF 50 &END MGRID &QS METHOD LRIGPW &LRIGPW - LRI_OVERLAP_MATRIX INVERSE - &END + LRI_OVERLAP_MATRIX INVERSE + &END LRIGPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-6 MAX_SCF 20 + SCF_GUESS ATOMIC &OT - MINIMIZER CG - PRECONDITIONER FULL_SINGLE_INVERSE - &END + MINIMIZER CG + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 20 - &END + EPS_SCF 1.0E-6 + MAX_SCF 20 + &END OUTER_SCF &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &VDW_POTENTIAL DISPERSION_FUNCTIONAL PAIR_POTENTIAL &PAIR_POTENTIAL - TYPE DFTD3 - CALCULATE_C9_TERM .TRUE. - REFERENCE_C9_TERM - PARAMETER_FILE_NAME dftd3.dat - REFERENCE_FUNCTIONAL PBE - R_CUTOFF [angstrom] 8.0 + CALCULATE_C9_TERM .TRUE. + PARAMETER_FILE_NAME dftd3.dat + REFERENCE_C9_TERM + REFERENCE_FUNCTIONAL PBE + R_CUTOFF [angstrom] 8.0 + TYPE DFTD3 &END PAIR_POTENTIAL &END VDW_POTENTIAL + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS - &CELL - A 1.2100842003920583E+01 0.0000000000000000E+00 0.0000000000000000E+00 - B -3.6564899847051844E-04 1.1089581313898730E+01 0.0000000000000000E+00 - C 2.5487061857926874E-02 1.5445831760722026E-03 1.1985776753629303E+01 - MULTIPLE_UNIT_CELL 1 1 1 - &CELL_REF - A 1.3000000000000000E+01 0.0000000000000000E+00 0.0000000000000000E+00 - B 0.0000000000000000E+00 1.3000000000000000E+01 0.0000000000000000E+00 - C 0.0000000000000000E+00 0.0000000000000000E+00 1.3000000000000000E+01 - MULTIPLE_UNIT_CELL 1 1 1 - &END CELL_REF - &END CELL - &COORD - UNIT angstrom - SCALED F - H 4.3555740859509040E+00 2.7404802362814444E+00 3.1848645738295462E+00 - H -1.0548609911028146E-02 5.4544547434460382E+00 4.9125896392787514E+00 - H 2.3415072638315433E+00 3.3328015208610289E+00 3.1969116332882690E+00 - H 6.0249341079379990E+00 5.4053502253021546E-01 8.7950396154684640E-01 - H 5.6986874809764352E+00 1.8875086154056235E+00 3.1770765975251560E+00 - H 4.5364699494586547E-02 4.6244515509546353E+00 2.7942985240658658E+00 - H 1.7494740102993913E+00 1.4313182337653287E+00 2.4271457974831891E+00 - H 4.7609439571649936E+00 3.7304045234055971E+00 9.4962491283294326E-01 - H 3.7679360988232040E+00 9.8634732076512899E-01 4.4378089690645535E+00 - H 7.4582559782700353E-01 4.1184888507291122E+00 4.9407826990279080E+00 - H 1.3235928463529660E+00 2.4014534432183723E+00 1.8864168287793059E-01 - H 3.0074312243130583E+00 -3.1254465516720281E-01 1.9169950117462293E+00 - H 5.3606581304666880E+00 1.8105845970175891E+00 1.9998438570876717E-01 - H 3.0053003211077867E+00 4.6031868906801554E+00 3.8762712863597653E+00 - H 2.6667498251494597E+00 3.2544913222555860E+00 1.8072372849149038E-01 - H 3.0771109226847444E+00 5.1692357554335022E-01 5.7913956430591460E+00 - H 4.7676730478357250E+00 3.7118698648548376E+00 -5.6951393714173404E-01 - H 1.7426057394107790E+00 1.4127769994230681E+00 3.9463245701072291E+00 - H 7.3577873830725926E-01 4.1553580685398233E+00 1.4404576367909043E+00 - H 3.7642926308741504E+00 1.0230646607734377E+00 1.9446295112386247E+00 - O 6.0988233425278411E+00 1.1701385229817569E+00 1.2838494284763635E-01 - O 1.6860940149101435E+00 3.3105153170584281E+00 1.7756710243270210E-01 - O 1.3375552039818441E+00 1.8891117972487455E+00 3.1893284480671267E+00 - O 1.7150895891469859E-02 4.5783509625481393E+00 4.4701859129448742E+00 - O -2.9353764166298538E-02 4.6378916671018944E+00 1.8135058139440838E+00 - O 3.0794833322671971E+00 3.9734797147158742E+00 3.1253173277871915E+00 - O 4.7180607206337264E+00 1.8314314888617400E+00 3.1737301984506985E+00 - O 4.3559185980180031E+00 3.2539610212595935E+00 1.9268231486008286E-01 - O 3.0351166409124937E+00 5.6354022415067240E-01 1.4744884172854147E+00 - O 3.0027895073534294E+00 5.0367254270729422E-01 4.8105766248002340E+00 - H 1.0406100102004018E+01 2.7392407941062298E+00 3.1852680540597955E+00 - H 6.0390043668297908E+00 5.4558550307864344E+00 4.9128564080175474E+00 - H 8.3926406060986576E+00 3.3317001525063041E+00 3.1976437472521719E+00 - H 1.2074931777095196E+01 5.3875126738050960E-01 8.7939249347617410E-01 - H 1.1749521726957298E+01 1.8868243875595112E+00 3.1771450317265542E+00 - H 6.0956108336984896E+00 4.6262037637645212E+00 2.7946337075489907E+00 - H 7.8002985074048174E+00 1.4302123511735894E+00 2.4278803406002281E+00 - H 1.0811446308077752E+01 3.7288110700962696E+00 9.4923897650540623E-01 - H 9.8190961430490784E+00 9.8521888815778957E-01 4.4382824553102047E+00 - H 6.7957859246268590E+00 4.1201817383431765E+00 4.9408330074312294E+00 - H 7.3738811425816095E+00 2.4032255013517996E+00 1.8888082410744250E-01 - H 9.0590604283921170E+00 -3.1383597115927614E-01 1.9175614446567135E+00 - H 1.1410866090521967E+01 1.8089231212980201E+00 1.9988919958690074E-01 - H 9.0567196848176490E+00 4.6020781507355721E+00 3.8767718095649539E+00 - H 8.7173729910862257E+00 3.2554687790636492E+00 1.8064743260154362E-01 - H 9.1285909047075329E+00 5.1568983124787271E-01 5.7919671555437393E+00 - H 1.0818314755886274E+01 3.7101099494994672E+00 -5.6992099215010195E-01 - H 7.7931717172064685E+00 1.4118142797230804E+00 3.9469957163062435E+00 - H 6.7865063750320207E+00 4.1572365641913436E+00 1.4409837393237750E+00 - H 9.8153961904053393E+00 1.0220304747774451E+00 1.9454917609273215E+00 - O 1.2149029659992218E+01 1.1684553635275583E+00 1.2837896407112823E-01 - O 7.7367458486067662E+00 3.3121540815206107E+00 1.7786517779621419E-01 - O 7.3883053928121933E+00 1.8881436147082462E+00 3.1899324569392715E+00 - O 6.0666371020720300E+00 4.5796849326047839E+00 4.4706007068979288E+00 - O 6.0211737847653897E+00 4.6396187586473179E+00 1.8138220184861731E+00 - O 9.1306888818837812E+00 3.9722709163603453E+00 3.1258608392107399E+00 - O 1.0768875180186692E+01 1.8302930929154828E+00 3.1741941250170482E+00 - O 1.0406412446665355E+01 3.2523672069116638E+00 1.9229069955508846E-01 - O 9.0863890713710234E+00 5.6232025660912366E-01 1.4752164770009275E+00 - O 9.0541167215912406E+00 5.0235641875634129E-01 4.8111645778188272E+00 - H 4.3553445721428625E+00 8.2852581627290043E+00 3.1840494225482301E+00 - H -1.0738612795857938E-02 1.0999086024132769E+01 4.9126480493994009E+00 - H 2.3415479056603874E+00 8.8777214641544209E+00 3.1959685226624095E+00 - H 6.0240454680737336E+00 6.0851759574713418E+00 8.7914586490071744E-01 - H 5.6985081192622768E+00 7.4324202670205075E+00 3.1762536024401693E+00 - H 4.5568830146618541E-02 1.0169277547876314E+01 2.7943243467879184E+00 - H 1.7494513267570726E+00 6.9759050135517313E+00 2.4266605890361146E+00 - H 4.7609220388425744E+00 9.2754878876098044E+00 9.4982943517928264E-01 - H 3.7678349427179403E+00 6.5315045424336073E+00 4.4374225657739759E+00 - H 7.4624935783197688E-01 9.6634530281378783E+00 4.9409278052304550E+00 - H 1.3235179001942159E+00 7.9459702228267020E+00 1.8832788065250225E-01 - H 3.0070202981396688E+00 5.2316442050904444E+00 1.9171601620168670E+00 - H 5.3602232834181747E+00 7.3554145728645253E+00 1.9964539290426755E-01 - H 3.0053825546943878E+00 1.0147802976070158E+01 3.8758090471421420E+00 - H 2.6666139162540383E+00 8.7991557880382736E+00 1.8071974845230979E-01 - H 3.0769805979051990E+00 6.0626291684746940E+00 5.7911961885015479E+00 - H 4.7677219957537558E+00 9.2572065497231399E+00 -5.6931884006230338E-01 - H 1.7424911467252415E+00 6.9580060177157321E+00 3.9458491153623347E+00 - H 7.3577579470590559E-01 9.7001376618794293E+00 1.4404114390840528E+00 - H 3.7639926333091047E+00 6.5672273047607392E+00 1.9442387463428568E+00 - O 6.0981064110639309E+00 6.7146529065038409E+00 1.2796759748303280E-01 - O 1.6859614365301405E+00 8.8550467931483698E+00 1.7748916779337717E-01 - O 1.3375131439665087E+00 7.4340544060807465E+00 3.1886318584217861E+00 - O 1.7404915403825456E-02 1.0122981683661976E+01 4.4702766864847980E+00 - O -2.9191597522459652E-02 1.0182868192004682E+01 1.8135371943606977E+00 - O 3.0795509979172975E+00 9.5183953245347581E+00 3.1245947274224237E+00 - O 4.7178837281650488E+00 7.3762244217386526E+00 3.1729562028120872E+00 - O 4.3559330389603774E+00 8.7992047062612695E+00 1.9279262660631749E-01 - O 3.0347457982941357E+00 6.1075697733119805E+00 1.4743411746103630E+00 - O 3.0026171974823388E+00 6.0491042253869063E+00 4.8103899087438684E+00 - H 1.0406156085709398E+01 8.2835199228920349E+00 3.1844102906575587E+00 - H 6.0398750156172163E+00 1.1000784946938516E+01 4.9131481005083906E+00 - H 8.3929837718419442E+00 8.8765670793786189E+00 3.1966780772199730E+00 - H 1.2074486506646629E+01 6.0833147133928405E+00 8.7897578235045037E-01 - H 1.1749527382107784E+01 7.4311237487670487E+00 3.1762844837862767E+00 - H 6.0963203532378190E+00 1.0171264042700241E+01 2.7947651975753898E+00 - H 7.8000333442800605E+00 6.9750618458241309E+00 2.4271396394355498E+00 - H 1.0811406027295583E+01 9.2735632177816125E+00 9.4929926918989405E-01 - H 9.8188548313792943E+00 6.5302728082511976E+00 4.4376720329493571E+00 - H 6.7966462200321471E+00 9.6650588384574689E+00 4.9410721129841262E+00 - H 7.3737196703128216E+00 7.9475641110376873E+00 1.8872216900864383E-01 - H 9.0581832602188701E+00 5.2304217299184739E+00 1.9174857989203105E+00 - H 1.1410677765803568E+01 7.3535080554561247E+00 1.9938811199336004E-01 - H 9.0573276680426336E+00 1.0146417114634778E+01 3.8764512702021863E+00 - H 8.7173189208905448E+00 8.7997320228401055E+00 1.8070343065850836E-01 - H 9.1281316427587829E+00 6.0615066774921251E+00 5.7915557249167691E+00 - H 1.0818229383730083E+01 9.2552344310353387E+00 -5.6985509112141142E-01 - H 7.7929252041390304E+00 6.9572050909705743E+00 3.9462333945589427E+00 - H 6.7867590608950916E+00 9.7019491962338567E+00 1.4410266003639571E+00 - H 9.8150033783406023E+00 6.5660103836561436E+00 1.9447852729759676E+00 - O 1.2148659745848811E+01 6.7128413153673527E+00 1.2784306225918224E-01 - O 7.7366980395204843E+00 8.8564372571496204E+00 1.7794746055876504E-01 - O 7.3881088966207908E+00 7.4333439507890731E+00 3.1890196142935561E+00 - O 6.0676063631832715E+00 1.0124672325972444E+01 4.4707839901430386E+00 - O 6.0217015964537497E+00 1.0184687548226671E+01 1.8139667041534686E+00 - O 9.1312558582853161E+00 9.5169244017598853E+00 3.1252754072519751E+00 - O 1.0768874669863591E+01 7.3745456297944108E+00 3.1732561881791743E+00 - O 1.0406446021880470E+01 8.7972358894561697E+00 1.9225692750768489E-01 - O 9.0857838295456741E+00 6.1063864632218925E+00 1.4747695964750354E+00 - O 9.0536310250277019E+00 6.0479522221103403E+00 4.8107590399467801E+00 - H 4.3677915509683709E+00 2.7404040119833306E+00 9.1776563996917915E+00 - H 1.2178901067637909E-03 5.4555961858607658E+00 1.0905332116622674E+01 - H 2.3538562215699321E+00 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7.9384678111746441E+00 + O 1.2161972824023605E+01 6.7128758279947567E+00 6.1209485309017611E+00 + O 7.7501388859465878E+00 8.8563388454786445E+00 6.1700879497165193E+00 + O 7.4001630097023989E+00 7.4330632903713418E+00 9.1833170867018143E+00 + O 6.0798867720642420E+00 1.0126090367336886E+01 1.0463881297415824E+01 + O 6.0349502245738478E+00 1.0184120671107936E+01 7.8068365966334410E+00 + O 9.1431342459015603E+00 9.5168533438863623E+00 9.1195285432248276E+00 + O 1.0780811602462519E+01 7.3747772681102042E+00 9.1675759893656021E+00 + O 1.0419927681243509E+01 8.7971229113467277E+00 6.1847310259822033E+00 + O 9.0983554845944710E+00 6.1073570743787666E+00 7.4678088554525566E+00 + O 9.0657446644477471E+00 6.0470567279086485E+00 1.0803914630237983E+01 &END COORD - &TOPOLOGY - NUMBER_OF_ATOMS 240 - MULTIPLE_UNIT_CELL 1 1 1 - &END TOPOLOGY &KIND H BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE-q1 LRI_BASIS_SET LRI-DZVP-MOLOPT-GTH-MEDIUM + POTENTIAL GTH-PBE-q1 &END KIND &KIND O BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE-q6 LRI_BASIS_SET LRI-DZVP-MOLOPT-GTH-MEDIUM + POTENTIAL GTH-PBE-q6 &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + NUMBER_OF_ATOMS 240 + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/docs/methods/sampling/GEMC_NVT_box1.inp b/docs/methods/sampling/GEMC_NVT_box1.inp index 4a6e00cebc..b158990e5d 100644 --- a/docs/methods/sampling/GEMC_NVT_box1.inp +++ b/docs/methods/sampling/GEMC_NVT_box1.inp @@ -1,7 +1,73 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_MC + RUN_TYPE MC +&END GLOBAL + +&MOTION + &MC + BOX2_FILE_NAME GEMC_NVT_box2.inp + ENSEMBLE GEMC_NVT + ETA 0.0 + IPRINT 1 + LBIAS yes + LSTOP yes + NMOVES 8 + NSTEP 5 + NSWAPMOVES 640 + PRESSURE 1.013 + RESTART no + RESTART_FILE_NAME mc_restart_1 + TEMPERATURE 398.0 + VIRIAL_TEMPS 300.0 + &AVBMC + AVBMC_ATOM 1 + AVBMC_RMAX 5.0 + AVBMC_RMIN 1.0 + PBIAS 0.5 + &END AVBMC + &MAX_DISPLACEMENTS + &BOX_DISPLACEMENTS + RMVOLUME 100.5 + &END BOX_DISPLACEMENTS + &MOL_DISPLACEMENTS + RMANGLE 3.0 + RMBOND 0.074 + RMDIHEDRAL 3.0 + RMROT 26.0 + RMTRANS 0.38 + &END MOL_DISPLACEMENTS + &END MAX_DISPLACEMENTS + &MOVE_PROBABILITIES + PMAVBMC 0.0 + PMHMC 0.0 + PMSWAP 0.20 + PMTRAION 0.30 + PMTRANS 0.60 + PMVOLUME 0.05 + &BOX_PROBABILITIES + PMHMC_BOX 1.0 + PMVOL_BOX 1.0 + &END BOX_PROBABILITIES + &MOL_PROBABILITIES + PMAVBMC_MOL 1.0 + PMROT_MOL 1.0 + PMSWAP_MOL 1.0 + PMTRAION_MOL 1.0 + PMTRANS_MOL 1.0 + &END MOL_PROBABILITIES + &END MOVE_PROBABILITIES + &MOVE_UPDATES + IUPTRANS 100 + IUPVOLUME 100 + &END MOVE_UPDATES + &END MC +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS + BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 280 @@ -12,16 +78,16 @@ SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL BLYP - &END XC_FUNCTIONAL &VDW_POTENTIAL POTENTIAL_TYPE PAIR_POTENTIAL &PAIR_POTENTIAL + REFERENCE_FUNCTIONAL BLYP R_CUTOFF 40.0 TYPE DFTD2 - REFERENCE_FUNCTIONAL BLYP &END PAIR_POTENTIAL &END VDW_POTENTIAL + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL &XC_GRID XC_DERIV SPLINE2 XC_SMOOTH_RHO NONE @@ -36,195 +102,195 @@ &END CELL_REF &END CELL &COORD - O 8.4793662852 1.2643579971 4.3645692076 - H 8.7251800748 1.5698350972 5.2626530844 - H 8.1905040687 0.2540528948 4.4628052049 - O 0.3101503282 3.6772259632 6.4798561849 - H -0.5484715878 3.9753455547 6.9029098022 - H 0.0702259554 2.9773768370 5.8636715712 - O 11.6772629948 12.9479168529 10.3858823624 - H 11.8064603754 13.2709535416 9.4510096715 - H 12.3271183755 12.2696714737 10.5582409486 - O 7.3068268682 8.0034952971 5.2072792331 - H 7.8462668722 8.6473243363 5.6815207897 - H 7.8196667682 7.4092713803 4.6352910609 - O 8.1174509204 1.7284325000 11.4365472951 - H 7.8488068389 1.4128409727 10.5800232937 - H 7.6449624067 2.5678065726 11.6123050157 - O 3.4244529584 7.7935222184 0.0075575509 - H 2.6656472307 7.2764915340 0.4457726739 - H 3.6534392904 8.6233055856 0.5089176623 - O 1.2847511782 7.1777018292 1.5496257431 - H 0.7051901610 6.5760221459 1.0336673233 - H 1.5912953903 6.6613273496 2.3152510204 - O 4.6495149830 10.0726115746 1.6833869282 - H 4.6202063118 9.7469293591 2.6005764198 - H 4.1834524460 10.9916825934 1.5072287033 - O 9.8693759235 13.4339800726 1.6193498850 - H 9.9995506715 14.2547069982 2.2813055741 - H 9.0870173477 13.8464989933 1.2409965688 - O 1.1853926507 9.9934934048 13.0466208194 - H 1.6406519399 9.1056085857 12.8667398506 - H 0.7062573644 10.0005155036 13.9202954705 - O 12.2786839522 0.0298084976 0.0679864884 - H 11.9537937106 0.9180167648 0.1955595952 - H 11.5344068266 -0.4358633306 0.5262963532 - O 7.0398528074 4.2744060683 11.7458107279 - H 7.9587917516 4.7611820282 11.8334121564 - H 6.6021450828 4.7667059610 11.0356178965 - O 1.2485316307 13.2331923552 13.2901449104 - H 1.1804074701 12.7515869286 12.4460052281 - H 0.2884291844 13.6126406805 13.4209972805 - O 4.1159034305 10.5544173416 10.6232574589 - H 4.6300459857 11.3872112717 10.6480209279 - H 3.8104560799 10.4001566910 11.6198140228 - O 9.2909210744 11.3980305501 10.8180669858 - H 9.9592429531 12.0608856892 10.6213689628 - H 9.6010039419 11.2549854356 11.7375113670 - O 6.1020644030 8.1457261822 10.6764944072 - H 5.6097150753 8.9763267880 10.6389216682 - H 5.8771007141 7.6721995321 9.8304225593 - O 6.2106443314 1.9803315718 2.8637235539 - H 6.3827164818 1.6358463825 1.9728159065 - H 7.0768534624 1.9585973912 3.3221246135 - O 0.0546518854 10.7434889032 10.3399616380 - H 0.2080788188 10.2547087773 11.1720944202 - H 0.8780586960 11.2107797409 10.1317125224 - O 9.0448342914 11.0431971852 -0.0197502611 - H 8.1185957401 10.8186055025 0.2933370924 - H 9.4109033001 11.7496833661 0.5488575140 - O 4.1694696936 4.2410785393 2.2275886764 - H 3.9202233748 3.9402356872 1.3231164419 - H 4.9637184086 3.7168971524 2.4608523706 - O 12.2808283788 4.4300711346 10.7174315569 - H 11.7707501613 3.5761044680 10.8947428308 - H 12.6497555788 4.7181415980 11.5975619215 - O 5.1259426074 2.6360231953 8.0008491557 - H 4.6162001418 2.9303042121 8.8665718958 - H 4.5413421417 3.0981724694 7.3121964798 - O 9.4890761419 2.3525663342 6.9004387398 - H 9.9229066086 1.8362347129 7.6055080297 - H 8.8941691542 2.9170084034 7.4800520918 - O 0.5903453376 1.0300624115 4.8812409856 - H 0.9781677585 1.5238997323 4.1700527391 - H 1.2933133879 0.5708876694 5.3064803333 - O 13.5448729514 5.3314773722 13.5175753671 - H 13.0484373091 6.1579564635 13.1438688559 - H 12.9845401742 5.0963674112 14.3352291018 - O 9.4512660279 9.3452809505 6.6223486433 - H 9.9599166825 8.6180711188 6.0852470104 - H 9.4736885692 9.0175636903 7.5481993371 - O 5.9804491387 12.7825375087 10.8221708885 - H 6.7565541796 12.2254932158 11.0443435807 - H 6.2286275659 13.5125796759 10.1001587319 - O 11.7440537262 0.4073653209 7.5060432863 - H 12.5474187314 0.6356082062 7.0763594748 - H 11.5320937314 -0.3507283797 6.9683349588 - O 5.1826839754 11.7219483422 6.7121877348 - H 4.9055404125 10.9486523236 6.1448725574 - H 6.0139909093 11.3166919313 7.0248767361 - O 9.5974924702 8.7212203620 9.8349133479 - H 9.2988626784 9.5347941428 10.3451169268 - H 8.7976254225 8.2092965172 9.7750301434 - O 6.9523461931 0.7451313003 8.7558768382 - H 7.3298626542 0.1360452858 8.0940676050 - H 6.4565733136 1.4450563341 8.1500000210 - O 2.6942222672 8.2530625219 6.3265442661 - H 2.3461569872 7.4086978507 6.0488890871 - H 2.3277550788 8.3310045186 7.2351066486 - O 10.5704963345 8.8812382186 0.8412119406 - H 11.3751815629 9.2275311234 1.1218302041 - H 10.0684458302 9.6658540902 0.5086804314 - O 7.2819040475 9.2184906612 0.6570299174 - H 6.2949461446 9.2950333717 0.8633821708 - H 7.3979433296 8.5782689084 -0.0664287658 - O 2.5013984182 2.9466216810 7.6342644250 - H 1.4661889842 3.2037661623 7.3416844582 - H 2.4843738620 1.9437700138 7.5654791719 - O 13.1670546063 9.1594975840 1.7106028949 - H 13.5742740870 9.7523184277 2.4177875141 - H 13.8489436004 8.3871707988 1.6388292493 - O 2.2430148166 5.6724198654 3.9064618634 - H 1.6194488597 5.0707251066 4.2680174348 - H 2.9593055645 5.0936542856 3.5700566577 - O 11.4372359112 7.2666638103 12.5084578378 - H 11.4773237930 8.0318428189 11.8450675123 - H 11.0240228705 7.6736625629 13.3150027383 - O 6.0989735046 6.9206576601 13.3981927034 - H 5.1958643097 7.0246188773 13.7799756292 - H 5.7949772708 7.1031590367 12.4938604047 - O 9.2012284269 7.3916969767 2.7648532677 - H 9.0686695833 7.9208714866 1.9411209605 - H 8.7541616240 6.5214253280 2.5232944030 - O 2.7911550215 12.3023030071 1.6806799383 - H 3.0012749385 13.1756708674 2.1455881543 - H 2.1781737622 12.6514560145 0.9663760281 - O 5.0725856691 9.6663522544 4.5682762731 - H 4.2342799286 9.1778700824 4.6046956443 - H 5.8080433717 9.0000269520 4.6512600904 - O 7.8954083883 5.0648890256 1.1818761835 - H 7.6397352317 4.3563103545 1.8079617503 - H 7.1400781333 5.3233711530 0.5864568538 - O 10.3259591276 3.6890181206 0.3634686354 - H 9.3608875105 3.7583692285 0.3564586499 - H 10.6724621787 3.4487393977 -0.4595884162 - O 1.3656820227 8.6226565689 8.9876272909 - H 0.8727131511 7.8369384901 9.4051571267 - H 0.9108223086 9.4760403134 9.3644465688 - O 2.1020037540 12.0942371808 9.5480341431 - H 2.8466104346 11.4567609739 9.8323526760 - H 2.3060927496 12.4637788606 8.6192161495 - O 9.4116293170 5.3836673540 11.4919561406 - H 9.9821952331 5.9211749487 12.0754883278 - H 9.8751668915 5.5759025507 10.6445880615 - O 11.0631617166 1.7867869213 11.6621291983 - H 10.0417105865 1.6858202365 11.4580991196 - H 11.2661868290 0.8177873580 11.4364301197 - O 2.2804959264 13.2567963499 6.5648274306 - H 3.2590961281 13.1259981464 6.4832633951 - H 1.8113998335 12.3837162027 6.6850044611 - O 4.4776265856 3.5024600422 13.2082712143 - H 5.3715139590 3.9054169742 12.9114834734 - H 3.9137791910 3.4375801703 12.4131494381 - O 10.1282435587 11.8105019318 6.2303213305 - H 9.3641857959 11.9504563090 5.6263948951 - H 10.0078027199 10.8305400589 6.4333548926 - O 1.0073979723 10.7701958963 6.7082717298 - H 0.8113660321 10.2927049378 7.5086016321 - H 1.7315374151 10.2580248544 6.3291533637 - O 0.9711175987 11.0044576213 3.4030718085 - H 0.8406956743 11.5879150555 4.2178081918 - H 1.6600498827 11.5183913335 2.7213641322 - O 7.3016219498 12.2119130299 4.5513615108 - H 6.7216339376 12.0988801329 5.3885217429 - H 6.4727409130 12.2740096294 3.9523465009 - O 3.3448056733 1.1340767640 3.3111881418 - H 2.6981665750 1.6419212363 2.8147243368 - H 4.1864946406 1.5292364250 3.0278028764 - O 6.2416300017 1.2586549677 13.6715218650 - H 6.7759457918 1.2159497889 12.8416459338 - H 5.4626698534 1.7813644160 13.4824628500 - O 10.5770239145 7.6188579767 5.2239442383 - H 10.2733401006 7.6987642618 4.2767617397 - H 11.5205822577 7.8974638130 5.2659631241 - O 8.0379332171 11.7752233403 8.1200064428 - H 8.2446118769 11.6327497054 9.0627606602 - H 8.8806241729 12.0296323119 7.7337030681 - O 5.3473083488 6.2854821239 8.3927413737 - H 5.5975752717 5.3617765815 8.3978339445 - H 5.1758169976 6.5185337593 7.4305431048 - O 11.7355511612 4.7014142493 8.1313543980 - H 12.0101806546 4.9232334649 9.0762867719 - H 11.4787397248 5.5607178687 7.7189835069 - O 12.1797237213 5.8137120688 2.1004370265 - H 11.2807242764 5.5297203143 1.7839152926 - H 11.9333795135 6.7934311704 2.3037647927 - O 2.5130222528 2.8250540599 11.3860311797 - H 1.6114117077 2.6564294344 11.6607028830 - H 2.3747640410 2.7718439048 10.4174446597 - O 1.6539364795 2.7951881549 1.9364378732 - H 0.7305404807 3.0382000310 1.7518845858 - H 1.9909480875 3.5827292684 2.4360608848 + O 8.4793662852 1.2643579971 4.3645692076 + H 8.7251800748 1.5698350972 5.2626530844 + H 8.1905040687 0.2540528948 4.4628052049 + O 0.3101503282 3.6772259632 6.4798561849 + H -0.5484715878 3.9753455547 6.9029098022 + H 0.0702259554 2.9773768370 5.8636715712 + O 11.6772629948 12.9479168529 10.3858823624 + H 11.8064603754 13.2709535416 9.4510096715 + H 12.3271183755 12.2696714737 10.5582409486 + O 7.3068268682 8.0034952971 5.2072792331 + H 7.8462668722 8.6473243363 5.6815207897 + H 7.8196667682 7.4092713803 4.6352910609 + O 8.1174509204 1.7284325000 11.4365472951 + H 7.8488068389 1.4128409727 10.5800232937 + H 7.6449624067 2.5678065726 11.6123050157 + O 3.4244529584 7.7935222184 0.0075575509 + H 2.6656472307 7.2764915340 0.4457726739 + H 3.6534392904 8.6233055856 0.5089176623 + O 1.2847511782 7.1777018292 1.5496257431 + H 0.7051901610 6.5760221459 1.0336673233 + H 1.5912953903 6.6613273496 2.3152510204 + O 4.6495149830 10.0726115746 1.6833869282 + H 4.6202063118 9.7469293591 2.6005764198 + H 4.1834524460 10.9916825934 1.5072287033 + O 9.8693759235 13.4339800726 1.6193498850 + H 9.9995506715 14.2547069982 2.2813055741 + H 9.0870173477 13.8464989933 1.2409965688 + O 1.1853926507 9.9934934048 13.0466208194 + H 1.6406519399 9.1056085857 12.8667398506 + H 0.7062573644 10.0005155036 13.9202954705 + O 12.2786839522 0.0298084976 0.0679864884 + H 11.9537937106 0.9180167648 0.1955595952 + H 11.5344068266 -0.4358633306 0.5262963532 + O 7.0398528074 4.2744060683 11.7458107279 + H 7.9587917516 4.7611820282 11.8334121564 + H 6.6021450828 4.7667059610 11.0356178965 + O 1.2485316307 13.2331923552 13.2901449104 + H 1.1804074701 12.7515869286 12.4460052281 + H 0.2884291844 13.6126406805 13.4209972805 + O 4.1159034305 10.5544173416 10.6232574589 + H 4.6300459857 11.3872112717 10.6480209279 + H 3.8104560799 10.4001566910 11.6198140228 + O 9.2909210744 11.3980305501 10.8180669858 + H 9.9592429531 12.0608856892 10.6213689628 + H 9.6010039419 11.2549854356 11.7375113670 + O 6.1020644030 8.1457261822 10.6764944072 + H 5.6097150753 8.9763267880 10.6389216682 + H 5.8771007141 7.6721995321 9.8304225593 + O 6.2106443314 1.9803315718 2.8637235539 + H 6.3827164818 1.6358463825 1.9728159065 + H 7.0768534624 1.9585973912 3.3221246135 + O 0.0546518854 10.7434889032 10.3399616380 + H 0.2080788188 10.2547087773 11.1720944202 + H 0.8780586960 11.2107797409 10.1317125224 + O 9.0448342914 11.0431971852 -0.0197502611 + H 8.1185957401 10.8186055025 0.2933370924 + H 9.4109033001 11.7496833661 0.5488575140 + O 4.1694696936 4.2410785393 2.2275886764 + H 3.9202233748 3.9402356872 1.3231164419 + H 4.9637184086 3.7168971524 2.4608523706 + O 12.2808283788 4.4300711346 10.7174315569 + H 11.7707501613 3.5761044680 10.8947428308 + H 12.6497555788 4.7181415980 11.5975619215 + O 5.1259426074 2.6360231953 8.0008491557 + H 4.6162001418 2.9303042121 8.8665718958 + H 4.5413421417 3.0981724694 7.3121964798 + O 9.4890761419 2.3525663342 6.9004387398 + H 9.9229066086 1.8362347129 7.6055080297 + H 8.8941691542 2.9170084034 7.4800520918 + O 0.5903453376 1.0300624115 4.8812409856 + H 0.9781677585 1.5238997323 4.1700527391 + H 1.2933133879 0.5708876694 5.3064803333 + O 13.5448729514 5.3314773722 13.5175753671 + H 13.0484373091 6.1579564635 13.1438688559 + H 12.9845401742 5.0963674112 14.3352291018 + O 9.4512660279 9.3452809505 6.6223486433 + H 9.9599166825 8.6180711188 6.0852470104 + H 9.4736885692 9.0175636903 7.5481993371 + O 5.9804491387 12.7825375087 10.8221708885 + H 6.7565541796 12.2254932158 11.0443435807 + H 6.2286275659 13.5125796759 10.1001587319 + O 11.7440537262 0.4073653209 7.5060432863 + H 12.5474187314 0.6356082062 7.0763594748 + H 11.5320937314 -0.3507283797 6.9683349588 + O 5.1826839754 11.7219483422 6.7121877348 + H 4.9055404125 10.9486523236 6.1448725574 + H 6.0139909093 11.3166919313 7.0248767361 + O 9.5974924702 8.7212203620 9.8349133479 + H 9.2988626784 9.5347941428 10.3451169268 + H 8.7976254225 8.2092965172 9.7750301434 + O 6.9523461931 0.7451313003 8.7558768382 + H 7.3298626542 0.1360452858 8.0940676050 + H 6.4565733136 1.4450563341 8.1500000210 + O 2.6942222672 8.2530625219 6.3265442661 + H 2.3461569872 7.4086978507 6.0488890871 + H 2.3277550788 8.3310045186 7.2351066486 + O 10.5704963345 8.8812382186 0.8412119406 + H 11.3751815629 9.2275311234 1.1218302041 + H 10.0684458302 9.6658540902 0.5086804314 + O 7.2819040475 9.2184906612 0.6570299174 + H 6.2949461446 9.2950333717 0.8633821708 + H 7.3979433296 8.5782689084 -0.0664287658 + O 2.5013984182 2.9466216810 7.6342644250 + H 1.4661889842 3.2037661623 7.3416844582 + H 2.4843738620 1.9437700138 7.5654791719 + O 13.1670546063 9.1594975840 1.7106028949 + H 13.5742740870 9.7523184277 2.4177875141 + H 13.8489436004 8.3871707988 1.6388292493 + O 2.2430148166 5.6724198654 3.9064618634 + H 1.6194488597 5.0707251066 4.2680174348 + H 2.9593055645 5.0936542856 3.5700566577 + O 11.4372359112 7.2666638103 12.5084578378 + H 11.4773237930 8.0318428189 11.8450675123 + H 11.0240228705 7.6736625629 13.3150027383 + O 6.0989735046 6.9206576601 13.3981927034 + H 5.1958643097 7.0246188773 13.7799756292 + H 5.7949772708 7.1031590367 12.4938604047 + O 9.2012284269 7.3916969767 2.7648532677 + H 9.0686695833 7.9208714866 1.9411209605 + H 8.7541616240 6.5214253280 2.5232944030 + O 2.7911550215 12.3023030071 1.6806799383 + H 3.0012749385 13.1756708674 2.1455881543 + H 2.1781737622 12.6514560145 0.9663760281 + O 5.0725856691 9.6663522544 4.5682762731 + H 4.2342799286 9.1778700824 4.6046956443 + H 5.8080433717 9.0000269520 4.6512600904 + O 7.8954083883 5.0648890256 1.1818761835 + H 7.6397352317 4.3563103545 1.8079617503 + H 7.1400781333 5.3233711530 0.5864568538 + O 10.3259591276 3.6890181206 0.3634686354 + H 9.3608875105 3.7583692285 0.3564586499 + H 10.6724621787 3.4487393977 -0.4595884162 + O 1.3656820227 8.6226565689 8.9876272909 + H 0.8727131511 7.8369384901 9.4051571267 + H 0.9108223086 9.4760403134 9.3644465688 + O 2.1020037540 12.0942371808 9.5480341431 + H 2.8466104346 11.4567609739 9.8323526760 + H 2.3060927496 12.4637788606 8.6192161495 + O 9.4116293170 5.3836673540 11.4919561406 + H 9.9821952331 5.9211749487 12.0754883278 + H 9.8751668915 5.5759025507 10.6445880615 + O 11.0631617166 1.7867869213 11.6621291983 + H 10.0417105865 1.6858202365 11.4580991196 + H 11.2661868290 0.8177873580 11.4364301197 + O 2.2804959264 13.2567963499 6.5648274306 + H 3.2590961281 13.1259981464 6.4832633951 + H 1.8113998335 12.3837162027 6.6850044611 + O 4.4776265856 3.5024600422 13.2082712143 + H 5.3715139590 3.9054169742 12.9114834734 + H 3.9137791910 3.4375801703 12.4131494381 + O 10.1282435587 11.8105019318 6.2303213305 + H 9.3641857959 11.9504563090 5.6263948951 + H 10.0078027199 10.8305400589 6.4333548926 + O 1.0073979723 10.7701958963 6.7082717298 + H 0.8113660321 10.2927049378 7.5086016321 + H 1.7315374151 10.2580248544 6.3291533637 + O 0.9711175987 11.0044576213 3.4030718085 + H 0.8406956743 11.5879150555 4.2178081918 + H 1.6600498827 11.5183913335 2.7213641322 + O 7.3016219498 12.2119130299 4.5513615108 + H 6.7216339376 12.0988801329 5.3885217429 + H 6.4727409130 12.2740096294 3.9523465009 + O 3.3448056733 1.1340767640 3.3111881418 + H 2.6981665750 1.6419212363 2.8147243368 + H 4.1864946406 1.5292364250 3.0278028764 + O 6.2416300017 1.2586549677 13.6715218650 + H 6.7759457918 1.2159497889 12.8416459338 + H 5.4626698534 1.7813644160 13.4824628500 + O 10.5770239145 7.6188579767 5.2239442383 + H 10.2733401006 7.6987642618 4.2767617397 + H 11.5205822577 7.8974638130 5.2659631241 + O 8.0379332171 11.7752233403 8.1200064428 + H 8.2446118769 11.6327497054 9.0627606602 + H 8.8806241729 12.0296323119 7.7337030681 + O 5.3473083488 6.2854821239 8.3927413737 + H 5.5975752717 5.3617765815 8.3978339445 + H 5.1758169976 6.5185337593 7.4305431048 + O 11.7355511612 4.7014142493 8.1313543980 + H 12.0101806546 4.9232334649 9.0762867719 + H 11.4787397248 5.5607178687 7.7189835069 + O 12.1797237213 5.8137120688 2.1004370265 + H 11.2807242764 5.5297203143 1.7839152926 + H 11.9333795135 6.7934311704 2.3037647927 + O 2.5130222528 2.8250540599 11.3860311797 + H 1.6114117077 2.6564294344 11.6607028830 + H 2.3747640410 2.7718439048 10.4174446597 + O 1.6539364795 2.7951881549 1.9364378732 + H 0.7305404807 3.0382000310 1.7518845858 + H 1.9909480875 3.5827292684 2.4360608848 &END COORD &KIND H BASIS_SET TZV2P-GTH @@ -235,77 +301,13 @@ POTENTIAL GTH-BLYP-q6 &END KIND &TOPOLOGY + CONNECTIVITY MOL_SET &MOL_SET &MOLECULE - NMOL 63 CONN_FILE_NAME topology_atoms_WAT.psf - &END - &END - CONNECTIVITY MOL_SET + NMOL 63 + &END MOLECULE + &END MOL_SET &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_MC - RUN_TYPE MC - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MC - ENSEMBLE GEMC_NVT - TEMPERATURE 398.0 - IPRINT 1 - LBIAS yes - LSTOP yes - NMOVES 8 - NSWAPMOVES 640 - NSTEP 5 - PRESSURE 1.013 - RESTART no - BOX2_FILE_NAME GEMC_NVT_box2.inp - RESTART_FILE_NAME mc_restart_1 - ETA 0.0 - VIRIAL_TEMPS 300.0 - &MOVE_PROBABILITIES - PMSWAP 0.20 - PMTRAION 0.30 - PMTRANS 0.60 - PMVOLUME 0.05 - PMHMC 0.0 - PMAVBMC 0.0 - &MOL_PROBABILITIES - PMAVBMC_MOL 1.0 - PMSWAP_MOL 1.0 - PMTRAION_MOL 1.0 - PMTRANS_MOL 1.0 - PMROT_MOL 1.0 - &END MOL_PROBABILITIES - &BOX_PROBABILITIES - PMVOL_BOX 1.0 - PMHMC_BOX 1.0 - &END BOX_PROBABILITIES - &END MOVE_PROBABILITIES - &MOVE_UPDATES - IUPTRANS 100 - IUPVOLUME 100 - &END MOVE_UPDATES - &MAX_DISPLACEMENTS - &MOL_DISPLACEMENTS - RMDIHEDRAL 3.0 - RMANGLE 3.0 - RMBOND 0.074 - RMROT 26.0 - RMTRANS 0.38 - &END MOL_DISPLACEMENTS - &BOX_DISPLACEMENTS - RMVOLUME 100.5 - &END BOX_DISPLACEMENTS - &END MAX_DISPLACEMENTS - &AVBMC - AVBMC_ATOM 1 - AVBMC_RMIN 1.0 - AVBMC_RMAX 5.0 - PBIAS 0.5 - &END AVBMC - &END MC -&END MOTION diff --git a/docs/methods/sampling/GEMC_NVT_box2.inp b/docs/methods/sampling/GEMC_NVT_box2.inp index eaa1f4e38d..4888f285d2 100644 --- a/docs/methods/sampling/GEMC_NVT_box2.inp +++ b/docs/methods/sampling/GEMC_NVT_box2.inp @@ -1,7 +1,73 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_MC + RUN_TYPE MC +&END GLOBAL + +&MOTION + &MC + BOX2_FILE_NAME GEMC_NVT_box1.inp + ENSEMBLE GEMC_NVT + ETA 0.0 + IPRINT 1 + LBIAS yes + LSTOP yes + NMOVES 8 + NSTEP 5 + NSWAPMOVES 640 + PRESSURE 1.013 + RESTART no + RESTART_FILE_NAME mc_restart_2 + TEMPERATURE 398.0 + VIRIAL_TEMPS 300.0 + &AVBMC + AVBMC_ATOM 1 + AVBMC_RMAX 5.0 + AVBMC_RMIN 1.0 + PBIAS 0.5 + &END AVBMC + &MAX_DISPLACEMENTS + &BOX_DISPLACEMENTS + RMVOLUME 100.5 + &END BOX_DISPLACEMENTS + &MOL_DISPLACEMENTS + RMANGLE 3.0 + RMBOND 0.074 + RMDIHEDRAL 3.0 + RMROT 26.0 + RMTRANS 0.38 + &END MOL_DISPLACEMENTS + &END MAX_DISPLACEMENTS + &MOVE_PROBABILITIES + PMAVBMC 0.0 + PMHMC 0.0 + PMSWAP 0.20 + PMTRAION 0.30 + PMTRANS 0.60 + PMVOLUME 0.05 + &BOX_PROBABILITIES + PMHMC_BOX 1.0 + PMVOL_BOX 1.0 + &END BOX_PROBABILITIES + &MOL_PROBABILITIES + PMAVBMC_MOL 1.0 + PMROT_MOL 1.0 + PMSWAP_MOL 1.0 + PMTRAION_MOL 1.0 + PMTRANS_MOL 1.0 + &END MOL_PROBABILITIES + &END MOVE_PROBABILITIES + &MOVE_UPDATES + IUPTRANS 100 + IUPVOLUME 100 + &END MOVE_UPDATES + &END MC +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS + BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 280 @@ -12,16 +78,16 @@ SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL BLYP - &END XC_FUNCTIONAL &VDW_POTENTIAL POTENTIAL_TYPE PAIR_POTENTIAL &PAIR_POTENTIAL + REFERENCE_FUNCTIONAL BLYP R_CUTOFF 40.0 TYPE DFTD2 - REFERENCE_FUNCTIONAL BLYP &END PAIR_POTENTIAL &END VDW_POTENTIAL + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL &XC_GRID XC_DERIV SPLINE2 XC_SMOOTH_RHO NONE @@ -36,9 +102,9 @@ &END CELL_REF &END CELL &COORD - O 13.1779883350 8.9214180705 5.1902213536 - H 13.3828683168 9.2342606524 4.3639256307 - H 13.7147571409 9.5608252452 5.7190700492 + O 13.1779883350 8.9214180705 5.1902213536 + H 13.3828683168 9.2342606524 4.3639256307 + H 13.7147571409 9.5608252452 5.7190700492 &END COORD &KIND H BASIS_SET TZV2P-GTH @@ -49,77 +115,13 @@ POTENTIAL GTH-BLYP-q6 &END KIND &TOPOLOGY + CONNECTIVITY MOL_SET &MOL_SET &MOLECULE - NMOL 1 CONN_FILE_NAME topology_atoms_WAT.psf - &END - &END - CONNECTIVITY MOL_SET + NMOL 1 + &END MOLECULE + &END MOL_SET &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_MC - RUN_TYPE MC - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MC - ENSEMBLE GEMC_NVT - TEMPERATURE 398.0 - IPRINT 1 - LBIAS yes - LSTOP yes - NMOVES 8 - NSWAPMOVES 640 - NSTEP 5 - PRESSURE 1.013 - RESTART no - BOX2_FILE_NAME GEMC_NVT_box1.inp - RESTART_FILE_NAME mc_restart_2 - ETA 0.0 - VIRIAL_TEMPS 300.0 - &MOVE_PROBABILITIES - PMSWAP 0.20 - PMTRAION 0.30 - PMTRANS 0.60 - PMVOLUME 0.05 - PMHMC 0.0 - PMAVBMC 0.0 - &MOL_PROBABILITIES - PMAVBMC_MOL 1.0 - PMSWAP_MOL 1.0 - PMTRAION_MOL 1.0 - PMTRANS_MOL 1.0 - PMROT_MOL 1.0 - &END MOL_PROBABILITIES - &BOX_PROBABILITIES - PMVOL_BOX 1.0 - PMHMC_BOX 1.0 - &END BOX_PROBABILITIES - &END MOVE_PROBABILITIES - &MOVE_UPDATES - IUPTRANS 100 - IUPVOLUME 100 - &END MOVE_UPDATES - &MAX_DISPLACEMENTS - &MOL_DISPLACEMENTS - RMDIHEDRAL 3.0 - RMANGLE 3.0 - RMBOND 0.074 - RMROT 26.0 - RMTRANS 0.38 - &END MOL_DISPLACEMENTS - &BOX_DISPLACEMENTS - RMVOLUME 100.5 - &END BOX_DISPLACEMENTS - &END MAX_DISPLACEMENTS - &AVBMC - AVBMC_ATOM 1 - AVBMC_RMIN 1.0 - AVBMC_RMAX 5.0 - PBIAS 0.5 - &END AVBMC - &END MC -&END MOTION diff --git a/docs/methods/sampling/bias_template.inp b/docs/methods/sampling/bias_template.inp index bb32032f60..f6cb8e8b12 100644 --- a/docs/methods/sampling/bias_template.inp +++ b/docs/methods/sampling/bias_template.inp @@ -1,105 +1,13 @@ -&FORCE_EVAL - METHOD FIST - &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 1000000.0 - &END - &CHARGE - ATOM O - CHARGE -0.8476 - &END CHARGE - &CHARGE - ATOM H - CHARGE 0.4238 - &END CHARGE - &BOND - ATOMS O H - K 0.0 - R0 1.844 - &END BOND - &BEND - ATOMS H O H - K 0.0 - THETA0 1.82422 - &END BEND - &NONBONDED - &LENNARD-JONES - ATOMS O O - EPSILON 78.19580 - SIGMA 3.1655 - RCUT 5.480 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS O H - EPSILON 0.0 - SIGMA 3.1655 - RCUT 5.480 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS H H - EPSILON 0.0 - SIGMA 3.1655 - RCUT 5.480 - &END LENNARD-JONES - &END NONBONDED - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE ewald - ALPHA 0.25 - EWALD_ACCURACY 1.0E-6 - GMAX 25 - &END EWALD - &END POISSON - &END MM - &SUBSYS - &CELL - ABC 13.7151207699 13.7151207699 13.7151207699 - &END CELL - &COORD - O 11.667599837210 7.964352234664 0.059453614019 - H 10.873359634781 8.005423314626 0.665667823055 - H 11.364979095795 7.770411108906 -0.873716837951 - O 2.314161441602 5.011228167767 2.784706973673 - H 1.663128370368 5.686998340596 3.130381117447 - H 2.659721328394 5.306531429441 1.893985965664 - O 10.262864742466 5.548805003571 11.360725453725 - H 10.424041748648 4.666485986338 11.802918991113 - H 9.436479204754 5.494708086386 10.800225647804 - O 5.937092785694 12.752770338234 7.554822749656 - H 6.459679552548 12.731874699056 8.407152758147 - H 6.560379344025 12.890048310674 6.784973290144 - O 1.052476316752 3.192494253568 0.284763135867 - H 1.009686510209 3.892635795528 0.997483876183 - H 1.385134340137 3.601676794269 -0.564888471374 - O 11.621014134223 7.899470257763 6.835708666826 - H 10.723243819476 8.290315257093 7.038806299646 - H 12.107936378358 8.496446358905 6.198114886544 - O 3.255054397643 5.532098285916 13.500752220167 - H 3.169785700155 4.860242146843 12.764995074351 - H 3.889107504717 6.253294143532 13.221731148935 - &END COORD - &TOPOLOGY - CONNECTIVITY MOL_SET - &MOL_SET - &MOLECULE - NMOL 7 - CONN_FILE_NAME topology_atoms_WAT.psf - &END - &END - &END - &END SUBSYS -&END FORCE_EVAL &GLOBAL + PRINT_LEVEL LOW PROJECT bias_template RUN_TYPE MC - PRINT_LEVEL LOW &END GLOBAL + &MOTION &MC ENSEMBLE TRADITIONAL - TEMPERATURE 398.0 + ETA 0.0 IPRINT 1 LBIAS no LSTOP no @@ -108,48 +16,142 @@ PRESSURE 1.013 RESTART no RESTART_FILE_NAME mc_restartb_1 - ETA 0.0 + TEMPERATURE 398.0 VIRIAL_TEMPS 300.0 + &AVBMC + AVBMC_ATOM 1 + AVBMC_RMAX 5.0 + AVBMC_RMIN 1.0 + PBIAS 0.5 + &END AVBMC + &MAX_DISPLACEMENTS + &BOX_DISPLACEMENTS + RMVOLUME 500.0 + &END BOX_DISPLACEMENTS + &MOL_DISPLACEMENTS + RMANGLE 3.0 + RMBOND 0.074 + RMDIHEDRAL 3.0 + RMROT 26.0 + RMTRANS 0.38 + &END MOL_DISPLACEMENTS + &END MAX_DISPLACEMENTS &MOVE_PROBABILITIES + PMAVBMC 0.0 + PMHMC 0.0 PMSWAP 0.0 PMTRAION 0.20 PMTRANS 0.75 PMVOLUME 0.0 - PMHMC 0.0 - PMAVBMC 0.0 + &BOX_PROBABILITIES + PMHMC_BOX 1.0 + PMVOL_BOX 1.0 + &END BOX_PROBABILITIES &MOL_PROBABILITIES PMAVBMC_MOL 1.0 + PMROT_MOL 1.0 PMSWAP_MOL 1.0 PMTRAION_MOL 1.0 PMTRANS_MOL 1.0 - PMROT_MOL 1.0 &END MOL_PROBABILITIES - &BOX_PROBABILITIES - PMVOL_BOX 1.0 - PMHMC_BOX 1.0 - &END BOX_PROBABILITIES &END MOVE_PROBABILITIES &MOVE_UPDATES IUPTRANS 100 IUPVOLUME 100 &END MOVE_UPDATES - &MAX_DISPLACEMENTS - &MOL_DISPLACEMENTS - RMDIHEDRAL 3.0 - RMANGLE 3.0 - RMBOND 0.074 - RMROT 26.0 - RMTRANS 0.38 - &END MOL_DISPLACEMENTS - &BOX_DISPLACEMENTS - RMVOLUME 500.0 - &END BOX_DISPLACEMENTS - &END MAX_DISPLACEMENTS - &AVBMC - AVBMC_ATOM 1 - AVBMC_RMIN 1.0 - AVBMC_RMAX 5.0 - PBIAS 0.5 - &END AVBMC &END MC &END MOTION + +&FORCE_EVAL + METHOD FIST + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0.0 + THETA0 1.82422 + &END BEND + &BOND + ATOMS O H + K 0.0 + R0 1.844 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS O O + EPSILON 78.19580 + RCUT 5.480 + SIGMA 3.1655 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS O H + EPSILON 0.0 + RCUT 5.480 + SIGMA 3.1655 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS H H + EPSILON 0.0 + RCUT 5.480 + SIGMA 3.1655 + &END LENNARD-JONES + &END NONBONDED + &SPLINE + EMAX_SPLINE 1000000.0 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA 0.25 + EWALD_ACCURACY 1.0E-6 + EWALD_TYPE ewald + GMAX 25 + &END EWALD + &END POISSON + &END MM + &SUBSYS + &CELL + ABC 13.7151207699 13.7151207699 13.7151207699 + &END CELL + &COORD + O 11.667599837210 7.964352234664 0.059453614019 + H 10.873359634781 8.005423314626 0.665667823055 + H 11.364979095795 7.770411108906 -0.873716837951 + O 2.314161441602 5.011228167767 2.784706973673 + H 1.663128370368 5.686998340596 3.130381117447 + H 2.659721328394 5.306531429441 1.893985965664 + O 10.262864742466 5.548805003571 11.360725453725 + H 10.424041748648 4.666485986338 11.802918991113 + H 9.436479204754 5.494708086386 10.800225647804 + O 5.937092785694 12.752770338234 7.554822749656 + H 6.459679552548 12.731874699056 8.407152758147 + H 6.560379344025 12.890048310674 6.784973290144 + O 1.052476316752 3.192494253568 0.284763135867 + H 1.009686510209 3.892635795528 0.997483876183 + H 1.385134340137 3.601676794269 -0.564888471374 + O 11.621014134223 7.899470257763 6.835708666826 + H 10.723243819476 8.290315257093 7.038806299646 + H 12.107936378358 8.496446358905 6.198114886544 + O 3.255054397643 5.532098285916 13.500752220167 + H 3.169785700155 4.860242146843 12.764995074351 + H 3.889107504717 6.253294143532 13.221731148935 + &END COORD + &TOPOLOGY + CONNECTIVITY MOL_SET + &MOL_SET + &MOLECULE + CONN_FILE_NAME topology_atoms_WAT.psf + NMOL 7 + &END MOLECULE + &END MOL_SET + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/ATOM/regtest-1/Ac.inp b/tests/ATOM/regtest-1/Ac.inp index d7a77299d8..9bad1ed3ce 100644 --- a/tests/ATOM/regtest-1/Ac.inp +++ b/tests/ATOM/regtest-1/Ac.inp @@ -1,22 +1,23 @@ &GLOBAL - PROJECT Ac PROGRAM_NAME ATOM + PROJECT Ac &END GLOBAL + &ATOM -# ELEMENT Ac + # ELEMENT Ac ATOMIC_NUMBER 89 ELECTRON_CONFIGURATION [Rn] 6d1 7s2 MAX_ANGULAR_MOMENTUM 3 - &METHOD - METHOD_TYPE KOHN-SHAM - RELATIVISTIC DKH(3) - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &END METHOD &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO - NUM_GTO 15 15 10 5 + BASIS_TYPE GEOMETRICAL_GTO + NUM_GTO 15 15 10 5 &END AE_BASIS + &METHOD + METHOD_TYPE KOHN-SHAM + RELATIVISTIC DKH(3) + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Ag.inp b/tests/ATOM/regtest-1/Ag.inp index 92303b0eaf..323b6d2029 100644 --- a/tests/ATOM/regtest-1/Ag.inp +++ b/tests/ATOM/regtest-1/Ag.inp @@ -1,19 +1,20 @@ &GLOBAL - PROJECT Ag PROGRAM_NAME ATOM + PROJECT Ag &END GLOBAL + &ATOM + ELECTRON_CONFIGURATION [Kr] 4d10 5s1 ELEMENT Ag - ELECTRON_CONFIGURATION [Kr] 4d10 5s1 - &METHOD - METHOD_TYPE KOHN-SHAM - RELATIVISTIC DKH(3) - &XC - &XC_FUNCTIONAL BLYP - &END XC_FUNCTIONAL - &END XC - &END METHOD &AE_BASIS - BASIS_TYPE GAUSSIAN + BASIS_TYPE GAUSSIAN &END AE_BASIS + &METHOD + METHOD_TYPE KOHN-SHAM + RELATIVISTIC DKH(3) + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &END XC + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Al.inp b/tests/ATOM/regtest-1/Al.inp index 5bac2b6615..e465422ff7 100644 --- a/tests/ATOM/regtest-1/Al.inp +++ b/tests/ATOM/regtest-1/Al.inp @@ -1,20 +1,21 @@ &GLOBAL - PROJECT Al PROGRAM_NAME ATOM + PROJECT Al &END GLOBAL + &ATOM - ELEMENT Al ELECTRON_CONFIGURATION [Ne] 3s2 3p1 + ELEMENT Al MAX_ANGULAR_MOMENTUM 2 - &METHOD - METHOD_TYPE KOHN-SHAM - RELATIVISTIC DKH(2) - &XC - &XC_FUNCTIONAL BLYP - &END XC_FUNCTIONAL - &END XC - &END METHOD &AE_BASIS - BASIS_TYPE GAUSSIAN + BASIS_TYPE GAUSSIAN &END AE_BASIS + &METHOD + METHOD_TYPE KOHN-SHAM + RELATIVISTIC DKH(2) + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &END XC + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Am.inp b/tests/ATOM/regtest-1/Am.inp index 7611ec7c81..99988e4b81 100644 --- a/tests/ATOM/regtest-1/Am.inp +++ b/tests/ATOM/regtest-1/Am.inp @@ -1,16 +1,17 @@ &GLOBAL - PROJECT Am PROGRAM_NAME ATOM + PROJECT Am &END GLOBAL + &ATOM + ELECTRON_CONFIGURATION [Rn] 5f7 7s2 ELEMENT Am - ELECTRON_CONFIGURATION [Rn] 5f7 7s2 &METHOD - METHOD_TYPE KOHN-SHAM - RELATIVISTIC DKH(3) - &XC - &XC_FUNCTIONAL HCTH120 - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + RELATIVISTIC DKH(3) + &XC + &XC_FUNCTIONAL HCTH120 + &END XC_FUNCTIONAL + &END XC &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Ar.inp b/tests/ATOM/regtest-1/Ar.inp index b2754a7c3a..098a5d5b38 100644 --- a/tests/ATOM/regtest-1/Ar.inp +++ b/tests/ATOM/regtest-1/Ar.inp @@ -1,16 +1,17 @@ &GLOBAL - PROJECT Ar PROGRAM_NAME ATOM + PROJECT Ar &END GLOBAL + &ATOM + ELECTRON_CONFIGURATION [Ar] ELEMENT Ar - ELECTRON_CONFIGURATION [Ar] MAX_ANGULAR_MOMENTUM 1 &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL OLYP - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL OLYP + &END XC_FUNCTIONAL + &END XC &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/As.inp b/tests/ATOM/regtest-1/As.inp index 2aa8d9e8a6..39e15a0652 100644 --- a/tests/ATOM/regtest-1/As.inp +++ b/tests/ATOM/regtest-1/As.inp @@ -1,17 +1,18 @@ &GLOBAL - PROJECT As PROGRAM_NAME ATOM + PROJECT As &END GLOBAL + &ATOM -# Arsene + # Arsene ATOMIC_NUMBER 33 - ELECTRON_CONFIGURATION [Ar] 3d10 4s2 4p3 + ELECTRON_CONFIGURATION [Ar] 3d10 4s2 4p3 &METHOD - METHOD_TYPE KOHN-SHAM - RELATIVISTIC DKH(3) - &XC - &XC_FUNCTIONAL BLYP - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + RELATIVISTIC DKH(3) + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &END XC &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/At.inp b/tests/ATOM/regtest-1/At.inp index d72c213c06..03e3518202 100644 --- a/tests/ATOM/regtest-1/At.inp +++ b/tests/ATOM/regtest-1/At.inp @@ -1,22 +1,23 @@ &GLOBAL - PROJECT At PROGRAM_NAME ATOM + PROJECT At &END GLOBAL + &ATOM + ELECTRON_CONFIGURATION [Xe] 4f14 5d10 6s2 6p5 ELEMENT At - ELECTRON_CONFIGURATION [Xe] 4f14 5d10 6s2 6p5 - &METHOD - METHOD_TYPE KOHN-SHAM - RELATIVISTIC DKH(3) - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &END METHOD &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO - NUM_GTO 15 15 10 5 - GEOMETRICAL_FACTOR 2.555 - GEO_START_VALUE 0.02 + BASIS_TYPE GEOMETRICAL_GTO + GEOMETRICAL_FACTOR 2.555 + GEO_START_VALUE 0.02 + NUM_GTO 15 15 10 5 &END AE_BASIS + &METHOD + METHOD_TYPE KOHN-SHAM + RELATIVISTIC DKH(3) + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Au.inp b/tests/ATOM/regtest-1/Au.inp index 484d46e88d..3dde4cd52a 100644 --- a/tests/ATOM/regtest-1/Au.inp +++ b/tests/ATOM/regtest-1/Au.inp @@ -1,20 +1,21 @@ &GLOBAL - PROJECT Au PROGRAM_NAME ATOM + PROJECT Au &END GLOBAL + &ATOM + ELECTRON_CONFIGURATION [Xe] 4f14 5d10 6s1 ELEMENT Au - ELECTRON_CONFIGURATION [Xe] 4f14 5d10 6s1 - &METHOD - METHOD_TYPE KOHN-SHAM - RELATIVISTIC DKH(3) - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &END METHOD &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO - GEO_START_VALUE 0.015 + BASIS_TYPE GEOMETRICAL_GTO + GEO_START_VALUE 0.015 &END AE_BASIS + &METHOD + METHOD_TYPE KOHN-SHAM + RELATIVISTIC DKH(3) + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/B.inp b/tests/ATOM/regtest-1/B.inp index 58ecdd40ec..21204acb87 100644 --- a/tests/ATOM/regtest-1/B.inp +++ b/tests/ATOM/regtest-1/B.inp @@ -1,16 +1,17 @@ &GLOBAL - PROJECT B PROGRAM_NAME ATOM + PROJECT B &END GLOBAL + &ATOM ATOMIC_NUMBER 5 - ELECTRON_CONFIGURATION [He] 2s2 2p1 + ELECTRON_CONFIGURATION [He] 2s2 2p1 MAX_ANGULAR_MOMENTUM 1 &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL TPSS - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL TPSS + &END XC_FUNCTIONAL + &END XC &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Ba.inp b/tests/ATOM/regtest-1/Ba.inp index 11d73709f6..d80b7c9386 100644 --- a/tests/ATOM/regtest-1/Ba.inp +++ b/tests/ATOM/regtest-1/Ba.inp @@ -1,23 +1,23 @@ &GLOBAL - PROJECT Ba PROGRAM_NAME ATOM + PROJECT Ba &END GLOBAL -&ATOM - ELEMENT Ba - ELECTRON_CONFIGURATION [Xe] 6s2 - MAX_ANGULAR_MOMENTUM 3 +&ATOM CALCULATE_STATES 7 6 5 4 - &METHOD - METHOD_TYPE KOHN-SHAM - RELATIVISTIC DKH(3) - &XC - &XC_FUNCTIONAL BLYP - &END XC_FUNCTIONAL - &END XC - &END METHOD + ELECTRON_CONFIGURATION [Xe] 6s2 + ELEMENT Ba + MAX_ANGULAR_MOMENTUM 3 &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO - START_INDEX 0 2 3 4 + BASIS_TYPE GEOMETRICAL_GTO + START_INDEX 0 2 3 4 &END AE_BASIS + &METHOD + METHOD_TYPE KOHN-SHAM + RELATIVISTIC DKH(3) + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &END XC + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Be.inp b/tests/ATOM/regtest-1/Be.inp index e2d33c221a..d2c02eb659 100644 --- a/tests/ATOM/regtest-1/Be.inp +++ b/tests/ATOM/regtest-1/Be.inp @@ -1,23 +1,23 @@ &GLOBAL - PROJECT Be PROGRAM_NAME ATOM + PROJECT Be &END GLOBAL + &ATOM ATOMIC_NUMBER 4 - ELECTRON_CONFIGURATION CORE 1s2 2s2 - CORE none - - MAX_ANGULAR_MOMENTUM 2 CALCULATE_STATES 2 2 2 + CORE none + ELECTRON_CONFIGURATION CORE 1s2 2s2 + MAX_ANGULAR_MOMENTUM 2 &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC &END METHOD &POTENTIAL - PSEUDO_TYPE GTH POTENTIAL_NAME GTH-BLYP-q4 + PSEUDO_TYPE GTH &END POTENTIAL &END ATOM diff --git a/tests/ATOM/regtest-1/Bi.inp b/tests/ATOM/regtest-1/Bi.inp index 7368ad1eaa..ee8a3017c1 100644 --- a/tests/ATOM/regtest-1/Bi.inp +++ b/tests/ATOM/regtest-1/Bi.inp @@ -1,16 +1,17 @@ &GLOBAL - PROJECT Bi PROGRAM_NAME ATOM + PROJECT Bi &END GLOBAL + &ATOM - ELEMENT Bi ELECTRON_CONFIGURATION [Xe] 4f14 5d10 6s2 6p3 + ELEMENT Bi &METHOD - METHOD_TYPE KOHN-SHAM - RELATIVISTIC DKH(3) - &XC - &XC_FUNCTIONAL TPSS - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + RELATIVISTIC DKH(3) + &XC + &XC_FUNCTIONAL TPSS + &END XC_FUNCTIONAL + &END XC &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Bk.inp b/tests/ATOM/regtest-1/Bk.inp index a28e30bd79..1cfed3deee 100644 --- a/tests/ATOM/regtest-1/Bk.inp +++ b/tests/ATOM/regtest-1/Bk.inp @@ -1,16 +1,17 @@ &GLOBAL - PROJECT Bk PROGRAM_NAME ATOM + PROJECT Bk &END GLOBAL + &ATOM - ELEMENT Bk - ELECTRON_CONFIGURATION [Rn] 5f9 7s2 CALCULATE_STATES 10 10 10 10 + ELECTRON_CONFIGURATION [Rn] 5f9 7s2 + ELEMENT Bk &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Br.inp b/tests/ATOM/regtest-1/Br.inp index 85670174b4..c57479b436 100644 --- a/tests/ATOM/regtest-1/Br.inp +++ b/tests/ATOM/regtest-1/Br.inp @@ -1,20 +1,21 @@ &GLOBAL - PROJECT Br PROGRAM_NAME ATOM + PROJECT Br &END GLOBAL + &ATOM - ELEMENT Br ELECTRON_CONFIGURATION [Ar] 3d10 4s2 4p5 + ELEMENT Br MAX_ANGULAR_MOMENTUM 2 - &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PBE0 - &END XC_FUNCTIONAL - &END XC - &END METHOD &AE_BASIS - BASIS_TYPE CONTRACTED_GTO - BASIS_SET DZVP-ALLELECTRON + BASIS_SET DZVP-ALLELECTRON + BASIS_TYPE CONTRACTED_GTO &END AE_BASIS + &METHOD + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL + &END XC + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/C.inp b/tests/ATOM/regtest-1/C.inp index 72b5342c0a..2240755db7 100644 --- a/tests/ATOM/regtest-1/C.inp +++ b/tests/ATOM/regtest-1/C.inp @@ -1,15 +1,16 @@ &GLOBAL - PROJECT C PROGRAM_NAME ATOM + PROJECT C &END GLOBAL + &ATOM + ELECTRON_CONFIGURATION 1s2 2s2 2p2 ELEMENT C - ELECTRON_CONFIGURATION 1s2 2s2 2p2 &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL BLYP - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &END XC &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Ca.inp b/tests/ATOM/regtest-1/Ca.inp index 28c505dcf3..0959f62e00 100644 --- a/tests/ATOM/regtest-1/Ca.inp +++ b/tests/ATOM/regtest-1/Ca.inp @@ -1,25 +1,26 @@ &GLOBAL - PROJECT Ca PROGRAM_NAME ATOM + PROJECT Ca &END GLOBAL + &ATOM - ELEMENT Ca - ELECTRON_CONFIGURATION CORE 3s2 3p6 4s2 CORE [Ne] + ELECTRON_CONFIGURATION CORE 3s2 3p6 4s2 + ELEMENT Ca EXCHANGE_INTEGRALS ANALYTIC &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PBE0 - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL + &END XC &END METHOD &POTENTIAL - PSEUDO_TYPE GTH POTENTIAL_NAME GTH-PBE-q10 + PSEUDO_TYPE GTH &END POTENTIAL &PP_BASIS - BASIS_TYPE CONTRACTED_GTO - BASIS_SET DZVP-GTH-PBE + BASIS_SET DZVP-GTH-PBE + BASIS_TYPE CONTRACTED_GTO &END PP_BASIS &END ATOM diff --git a/tests/ATOM/regtest-1/Cd.inp b/tests/ATOM/regtest-1/Cd.inp index 37f9b32d09..c590f603e6 100644 --- a/tests/ATOM/regtest-1/Cd.inp +++ b/tests/ATOM/regtest-1/Cd.inp @@ -1,25 +1,26 @@ &GLOBAL - PROJECT Cd PROGRAM_NAME ATOM + PROJECT Cd &END GLOBAL + &ATOM - ELEMENT Cd ELECTRON_CONFIGURATION [Kr] 4d10 5s2 + ELEMENT Cd EXCHANGE_INTEGRALS ANALYTIC MAX_ANGULAR_MOMENTUM 2 - &METHOD - METHOD_TYPE KOHN-SHAM - RELATIVISTIC DKH(2) - &XC - &XC_FUNCTIONAL B3LYP - &END XC_FUNCTIONAL - &END XC - &END METHOD &AE_BASIS - BASIS_TYPE GAUSSIAN - NUM_GTO 8 6 4 - S_EXPONENTS 0.2 0.5 1.25 4.0 12.0 40.0 100. 500. - P_EXPONENTS 0.2 0.6 1.80 5.4 16.0 50.0 - D_EXPONENTS 0.5 1.5 4.5 12.0 + BASIS_TYPE GAUSSIAN + D_EXPONENTS 0.5 1.5 4.5 12.0 + NUM_GTO 8 6 4 + P_EXPONENTS 0.2 0.6 1.80 5.4 16.0 50.0 + S_EXPONENTS 0.2 0.5 1.25 4.0 12.0 40.0 100. 500. &END AE_BASIS + &METHOD + METHOD_TYPE KOHN-SHAM + RELATIVISTIC DKH(2) + &XC + &XC_FUNCTIONAL B3LYP + &END XC_FUNCTIONAL + &END XC + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Ce.inp b/tests/ATOM/regtest-1/Ce.inp index ea1104c632..15dfccbd15 100644 --- a/tests/ATOM/regtest-1/Ce.inp +++ b/tests/ATOM/regtest-1/Ce.inp @@ -1,30 +1,30 @@ &GLOBAL - PROJECT Ce PROGRAM_NAME ATOM + PROJECT Ce &END GLOBAL + &ATOM - ELEMENT Ce ELECTRON_CONFIGURATION [Xe] 4f1 5d1 6s2 + ELEMENT Ce + &AE_BASIS + BASIS_TYPE GEOMETRICAL_GTO + GEOMETRICAL_FACTOR 3.2 + GEO_START_VALUE 0.2 + NUM_GTO 10 10 5 5 + START_INDEX 0 0 4 4 + &END AE_BASIS &METHOD - METHOD_TYPE KOHN-SHAM - RELATIVISTIC DKH(3) - &XC - &XC_FUNCTIONAL PBE0 - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + RELATIVISTIC DKH(3) + &XC + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL + &END XC &END METHOD &OPTIMIZATION - MAX_ITER 12 - DAMPING 0.8 + DAMPING 0.8 EPS_DIIS 100. + MAX_ITER 12 N_DIIS 6 &END OPTIMIZATION - - &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO - NUM_GTO 10 10 5 5 - GEO_START_VALUE 0.2 - GEOMETRICAL_FACTOR 3.2 - START_INDEX 0 0 4 4 - &END AE_BASIS &END ATOM diff --git a/tests/ATOM/regtest-1/Cf.inp b/tests/ATOM/regtest-1/Cf.inp index b87fb94b23..cc71b39278 100644 --- a/tests/ATOM/regtest-1/Cf.inp +++ b/tests/ATOM/regtest-1/Cf.inp @@ -1,20 +1,21 @@ &GLOBAL - PROJECT Cf PROGRAM_NAME ATOM + PROJECT Cf &END GLOBAL + &ATOM - ELEMENT Cf ELECTRON_CONFIGURATION [Rn] 5f10 7s2 - &METHOD - METHOD_TYPE KOHN-SHAM - RELATIVISTIC DKH(3) - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &END METHOD + ELEMENT Cf &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO - START_INDEX 0 4 6 6 + BASIS_TYPE GEOMETRICAL_GTO + START_INDEX 0 4 6 6 &END AE_BASIS + &METHOD + METHOD_TYPE KOHN-SHAM + RELATIVISTIC DKH(3) + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Cl.inp b/tests/ATOM/regtest-1/Cl.inp index a2514795f1..2c3326bbb1 100644 --- a/tests/ATOM/regtest-1/Cl.inp +++ b/tests/ATOM/regtest-1/Cl.inp @@ -1,31 +1,32 @@ &GLOBAL - PROJECT Cl PROGRAM_NAME ATOM + PROJECT Cl &END GLOBAL + &ATOM - ELEMENT Cl + CORE [Ne] ELECTRON_CONFIGURATION [Ne] 3s2 3p5 ELECTRON_CONFIGURATION CORE 3s2 3p4 - CORE [Ne] ELECTRON_CONFIGURATION [Ne] 3s2 3p3 ELECTRON_CONFIGURATION CORE 3s2 3p2 - &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL BLYP - &END XC_FUNCTIONAL - &END XC - &END METHOD + ELEMENT Cl &AE_BASIS - BASIS_TYPE CONTRACTED_GTO - BASIS_SET 6-31G* + BASIS_SET 6-31G* + BASIS_TYPE CONTRACTED_GTO &END AE_BASIS + &METHOD + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &END XC + &END METHOD &POTENTIAL - PSEUDO_TYPE GTH POTENTIAL_NAME GTH-BLYP-q7 + PSEUDO_TYPE GTH &END POTENTIAL &PP_BASIS - BASIS_TYPE CONTRACTED_GTO - BASIS_SET DZVP-GTH-BLYP + BASIS_SET DZVP-GTH-BLYP + BASIS_TYPE CONTRACTED_GTO &END PP_BASIS &END ATOM diff --git a/tests/ATOM/regtest-1/Cm.inp b/tests/ATOM/regtest-1/Cm.inp index 052e7652ae..2d90ab5c95 100644 --- a/tests/ATOM/regtest-1/Cm.inp +++ b/tests/ATOM/regtest-1/Cm.inp @@ -1,20 +1,21 @@ &GLOBAL - PROJECT Cm PROGRAM_NAME ATOM + PROJECT Cm &END GLOBAL + &ATOM - ELEMENT Cm ELECTRON_CONFIGURATION [Rn] 5f7 6d1 7s2 - &METHOD - METHOD_TYPE KOHN-SHAM - RELATIVISTIC DKH(1) - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &END METHOD + ELEMENT Cm &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO - START_INDEX 0 4 6 6 + BASIS_TYPE GEOMETRICAL_GTO + START_INDEX 0 4 6 6 &END AE_BASIS + &METHOD + METHOD_TYPE KOHN-SHAM + RELATIVISTIC DKH(1) + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Co.inp b/tests/ATOM/regtest-1/Co.inp index 87214a1cc2..3abb6163f8 100644 --- a/tests/ATOM/regtest-1/Co.inp +++ b/tests/ATOM/regtest-1/Co.inp @@ -1,19 +1,20 @@ &GLOBAL - PROJECT Co PROGRAM_NAME ATOM + PROJECT Co &END GLOBAL + &ATOM - ELEMENT Co ELECTRON_CONFIGURATION [Ar] 3d7 4s2 + ELEMENT Co &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC &END METHOD &POTENTIAL - CONFINEMENT_TYPE POLYNOM - CONFINEMENT 0.0 4.0 2.0 + CONFINEMENT 0.0 4.0 2.0 + CONFINEMENT_TYPE POLYNOM &END POTENTIAL &END ATOM diff --git a/tests/ATOM/regtest-1/Cr.inp b/tests/ATOM/regtest-1/Cr.inp index 664e20e0e9..d1312cbe18 100644 --- a/tests/ATOM/regtest-1/Cr.inp +++ b/tests/ATOM/regtest-1/Cr.inp @@ -1,16 +1,17 @@ &GLOBAL - PROJECT Cr PROGRAM_NAME ATOM + PROJECT Cr &END GLOBAL + &ATOM - ELEMENT Cr ELECTRON_CONFIGURATION [Ar] 3d5 4s1 + ELEMENT Cr &METHOD - METHOD_TYPE KOHN-SHAM - RELATIVISTIC DKH(2) - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + RELATIVISTIC DKH(2) + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Cs.inp b/tests/ATOM/regtest-1/Cs.inp index fa27114ffc..a0ecb030fd 100644 --- a/tests/ATOM/regtest-1/Cs.inp +++ b/tests/ATOM/regtest-1/Cs.inp @@ -1,18 +1,19 @@ &GLOBAL - PROJECT Cs PROGRAM_NAME ATOM + PROJECT Cs &END GLOBAL + &ATOM - ELEMENT Cs ELECTRON_CONFIGURATION [Xe] 6s1 + ELEMENT Cs &METHOD - METHOD_TYPE KOHN-SHAM - RELATIVISTIC DKH(3) - &XC - &XC_FUNCTIONAL - &BECKE88 - &END BECKE88 - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + RELATIVISTIC DKH(3) + &XC + &XC_FUNCTIONAL + &BECKE88 + &END BECKE88 + &END XC_FUNCTIONAL + &END XC &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Cu.inp b/tests/ATOM/regtest-1/Cu.inp index cf389a81b9..cf679c6f55 100644 --- a/tests/ATOM/regtest-1/Cu.inp +++ b/tests/ATOM/regtest-1/Cu.inp @@ -1,18 +1,19 @@ &GLOBAL - PROJECT Cu PROGRAM_NAME ATOM + PROJECT Cu &END GLOBAL + &ATOM - ELEMENT Cu ELECTRON_CONFIGURATION [Ar] 3d10 4s1 + ELEMENT Cu &METHOD - METHOD_TYPE KOHN-SHAM - RELATIVISTIC ZORA(MP) - &XC - &XC_FUNCTIONAL - &PBE - &END PBE - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + RELATIVISTIC ZORA(MP) + &XC + &XC_FUNCTIONAL + &PBE + &END PBE + &END XC_FUNCTIONAL + &END XC &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Dy.inp b/tests/ATOM/regtest-1/Dy.inp index 99cc193a89..445d3279fd 100644 --- a/tests/ATOM/regtest-1/Dy.inp +++ b/tests/ATOM/regtest-1/Dy.inp @@ -1,19 +1,20 @@ &GLOBAL - PROJECT Dy PROGRAM_NAME ATOM + PROJECT Dy &END GLOBAL + &ATOM + ELECTRON_CONFIGURATION [Xe] 4f10 6s2 ELEMENT Dy - ELECTRON_CONFIGURATION [Xe] 4f10 6s2 &METHOD - METHOD_TYPE KOHN-SHAM - RELATIVISTIC ZORA(MP) - &XC - &XC_FUNCTIONAL - &XALPHA - XA 0.75 - &END XALPHA - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + RELATIVISTIC ZORA(MP) + &XC + &XC_FUNCTIONAL + &XALPHA + XA 0.75 + &END XALPHA + &END XC_FUNCTIONAL + &END XC &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Er.inp b/tests/ATOM/regtest-1/Er.inp index fadc51f947..cf7f24e236 100644 --- a/tests/ATOM/regtest-1/Er.inp +++ b/tests/ATOM/regtest-1/Er.inp @@ -1,17 +1,18 @@ &GLOBAL - PROJECT Er PROGRAM_NAME ATOM + PROJECT Er &END GLOBAL + &ATOM - ELEMENT Er - ELECTRON_CONFIGURATION [Xe] 4f12 6s2 COULOMB_INTEGRALS NUMERIC + ELECTRON_CONFIGURATION [Xe] 4f12 6s2 + ELEMENT Er &METHOD - METHOD_TYPE KOHN-SHAM - RELATIVISTIC ZORA(MP) - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + RELATIVISTIC ZORA(MP) + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Es.inp b/tests/ATOM/regtest-1/Es.inp index 89bb61ca2b..73c2b693b4 100644 --- a/tests/ATOM/regtest-1/Es.inp +++ b/tests/ATOM/regtest-1/Es.inp @@ -1,25 +1,26 @@ &GLOBAL - PROJECT Es PROGRAM_NAME ATOM + PROJECT Es &END GLOBAL + &ATOM - ELEMENT Es ELECTRON_CONFIGURATION [Rn] 5f11 7s2 - &METHOD - METHOD_TYPE KOHN-SHAM - RELATIVISTIC ZORA(MP) - &XC - &XC_FUNCTIONAL - &VWN - &END VWN - &END XC_FUNCTIONAL - &END XC - &END METHOD + ELEMENT Es &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO - NUM_GTO 10 10 5 5 - GEO_START_VALUE 0.2 - GEOMETRICAL_FACTOR 3.2 - START_INDEX 0 0 4 4 + BASIS_TYPE GEOMETRICAL_GTO + GEOMETRICAL_FACTOR 3.2 + GEO_START_VALUE 0.2 + NUM_GTO 10 10 5 5 + START_INDEX 0 0 4 4 &END AE_BASIS + &METHOD + METHOD_TYPE KOHN-SHAM + RELATIVISTIC ZORA(MP) + &XC + &XC_FUNCTIONAL + &VWN + &END VWN + &END XC_FUNCTIONAL + &END XC + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Eu.inp b/tests/ATOM/regtest-1/Eu.inp index 136568666e..eed2c1aa02 100644 --- a/tests/ATOM/regtest-1/Eu.inp +++ b/tests/ATOM/regtest-1/Eu.inp @@ -1,20 +1,21 @@ &GLOBAL - PROJECT Eu PROGRAM_NAME ATOM + PROJECT Eu &END GLOBAL + &ATOM - ELEMENT Eu ELECTRON_CONFIGURATION [Xe] 4f7 6s2 + ELEMENT Eu &METHOD - METHOD_TYPE KOHN-SHAM - RELATIVISTIC ZORA(MP) - &XC - &XC_FUNCTIONAL - &XALPHA - &END XALPHA - &PZ81 - &END PZ81 - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + RELATIVISTIC ZORA(MP) + &XC + &XC_FUNCTIONAL + &PZ81 + &END PZ81 + &XALPHA + &END XALPHA + &END XC_FUNCTIONAL + &END XC &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/F.inp b/tests/ATOM/regtest-1/F.inp index 54c9e35313..0b3ac1defc 100644 --- a/tests/ATOM/regtest-1/F.inp +++ b/tests/ATOM/regtest-1/F.inp @@ -1,29 +1,30 @@ &GLOBAL - PROJECT F PROGRAM_NAME ATOM + PROJECT F &END GLOBAL + &ATOM - ELEMENT F - ELECTRON_CONFIGURATION CORE 2s2 2p5 CORE [He] COULOMB_INTEGRALS ANALYTIC + ELECTRON_CONFIGURATION CORE 2s2 2p5 + ELEMENT F &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL - &BECKE88 - &END BECKE88 - &LYP - &END LYP - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL + &BECKE88 + &END BECKE88 + &LYP + &END LYP + &END XC_FUNCTIONAL + &END XC &END METHOD &POTENTIAL - PSEUDO_TYPE GTH POTENTIAL_NAME GTH-PADE-q7 + PSEUDO_TYPE GTH &END POTENTIAL &PP_BASIS - BASIS_TYPE CONTRACTED_GTO - BASIS_SET DZVP-GTH-PADE + BASIS_SET DZVP-GTH-PADE + BASIS_TYPE CONTRACTED_GTO &END PP_BASIS &END ATOM diff --git a/tests/ATOM/regtest-1/Fe.inp b/tests/ATOM/regtest-1/Fe.inp index 50923c8772..98ab9f63ad 100644 --- a/tests/ATOM/regtest-1/Fe.inp +++ b/tests/ATOM/regtest-1/Fe.inp @@ -1,25 +1,26 @@ &GLOBAL - PROJECT Fe PROGRAM_NAME ATOM + PROJECT Fe &END GLOBAL + &ATOM - ELEMENT Fe - ELECTRON_CONFIGURATION [Ar] 3d6 4s2 - MAX_ANGULAR_MOMENTUM 2 COULOMB_INTEGRALS ANALYTIC - &METHOD - METHOD_TYPE KOHN-SHAM - RELATIVISTIC ZORA(MP) - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &END METHOD + ELECTRON_CONFIGURATION [Ar] 3d6 4s2 + ELEMENT Fe + MAX_ANGULAR_MOMENTUM 2 &AE_BASIS - BASIS_TYPE GAUSSIAN - NUM_GTO 12 10 5 - S_EXPONENTS 100000. 20000. 5000.0 500.00 100.00 24.000 8.317 4.442 1.953 0.775 0.266 0.073 - P_EXPONENTS 5000.0 500.00 100.00 24.000 8.317 4.442 1.953 0.775 0.266 0.073 - D_EXPONENTS 8.317 4.442 1.953 0.775 0.266 + BASIS_TYPE GAUSSIAN + D_EXPONENTS 8.317 4.442 1.953 0.775 0.266 + NUM_GTO 12 10 5 + P_EXPONENTS 5000.0 500.00 100.00 24.000 8.317 4.442 1.953 0.775 0.266 0.073 + S_EXPONENTS 100000. 20000. 5000.0 500.00 100.00 24.000 8.317 4.442 1.953 0.775 0.266 0.073 &END AE_BASIS + &METHOD + METHOD_TYPE KOHN-SHAM + RELATIVISTIC ZORA(MP) + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Fm.inp b/tests/ATOM/regtest-1/Fm.inp index 198803b55a..da92f64172 100644 --- a/tests/ATOM/regtest-1/Fm.inp +++ b/tests/ATOM/regtest-1/Fm.inp @@ -1,16 +1,17 @@ &GLOBAL - PROJECT Fm PROGRAM_NAME ATOM + PROJECT Fm &END GLOBAL + &ATOM - ELEMENT Fm ELECTRON_CONFIGURATION [Rn] 5f12 7s2 + ELEMENT Fm &METHOD - METHOD_TYPE KOHN-SHAM - RELATIVISTIC OFF - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + RELATIVISTIC OFF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Fr.inp b/tests/ATOM/regtest-1/Fr.inp index b3bf94a9cc..6987e52bb7 100644 --- a/tests/ATOM/regtest-1/Fr.inp +++ b/tests/ATOM/regtest-1/Fr.inp @@ -1,16 +1,17 @@ &GLOBAL - PROJECT Fr PROGRAM_NAME ATOM + PROJECT Fr &END GLOBAL + &ATOM - ELEMENT Fr ELECTRON_CONFIGURATION [Rn] 7s1 + ELEMENT Fr &METHOD - METHOD_TYPE KOHN-SHAM - RELATIVISTIC DKH(3) - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + RELATIVISTIC DKH(3) + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Ga.inp b/tests/ATOM/regtest-1/Ga.inp index eb2ecc85c9..84b8806f11 100644 --- a/tests/ATOM/regtest-1/Ga.inp +++ b/tests/ATOM/regtest-1/Ga.inp @@ -1,38 +1,39 @@ &GLOBAL - PROJECT Ga PROGRAM_NAME ATOM + PROJECT Ga &END GLOBAL + &ATOM - ELEMENT Ga - ELECTRON_CONFIGURATION CORE 3d10 4s2 4p1 CORE [Ar] COULOMB_INTEGRALS ANALYTIC + ELECTRON_CONFIGURATION CORE 3d10 4s2 4p1 + ELEMENT Ga &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL B3LYP - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL B3LYP + &END XC_FUNCTIONAL + &END XC &END METHOD &POTENTIAL >H_POTENTIAL - 3 0 10 - 0.49000000 0 - 3 - 0.38471302 3 4.83177912 -1.64143552 0.69123928 - 4.23816829 -1.78477215 - 2.83323796 - 0.58613014 2 1.94052725 0.12666261 - -0.29973843 - 0.24080302 1 -15.79567538 + 3 0 10 + 0.49000000 0 + 3 + 0.38471302 3 4.83177912 -1.64143552 0.69123928 + 4.23816829 -1.78477215 + 2.83323796 + 0.58613014 2 1.94052725 0.12666261 + -0.29973843 + 0.24080302 1 -15.79567538 &END GTH_POTENTIAL &END POTENTIAL &PP_BASIS - BASIS_TYPE GAUSSIAN - NUM_GTO 6 6 6 6 - S_EXPONENTS 8.317 4.442 1.953 0.775 0.266 0.073 - P_EXPONENTS 8.317 4.442 1.953 0.775 0.266 0.073 - D_EXPONENTS 8.317 4.442 1.953 0.775 0.266 0.073 - F_EXPONENTS 8.317 4.442 1.953 0.775 0.266 0.073 + BASIS_TYPE GAUSSIAN + D_EXPONENTS 8.317 4.442 1.953 0.775 0.266 0.073 + F_EXPONENTS 8.317 4.442 1.953 0.775 0.266 0.073 + NUM_GTO 6 6 6 6 + P_EXPONENTS 8.317 4.442 1.953 0.775 0.266 0.073 + S_EXPONENTS 8.317 4.442 1.953 0.775 0.266 0.073 &END PP_BASIS &END ATOM diff --git a/tests/ATOM/regtest-1/Gd.inp b/tests/ATOM/regtest-1/Gd.inp index d64d115cfc..44dda4f285 100644 --- a/tests/ATOM/regtest-1/Gd.inp +++ b/tests/ATOM/regtest-1/Gd.inp @@ -1,25 +1,26 @@ &GLOBAL - PROJECT Gd PROGRAM_NAME ATOM + PROJECT Gd &END GLOBAL + &ATOM - ELEMENT Gd - ELECTRON_CONFIGURATION [Xe] 4f7 5d1 6s2 COULOMB_INTEGRALS ANALYTIC - &METHOD - METHOD_TYPE KOHN-SHAM - RELATIVISTIC DKH(3) - &XC - &XC_FUNCTIONAL PBE0 - &END XC_FUNCTIONAL - &END XC - &END METHOD + ELECTRON_CONFIGURATION [Xe] 4f7 5d1 6s2 + ELEMENT Gd &AE_BASIS - BASIS_TYPE GAUSSIAN - NUM_GTO 10 8 6 4 - S_EXPONENTS 0.05 0.20 0.40 0.80 2.00 20.0 200.0 2000.0 4000.0 10000. - P_EXPONENTS 0.05 0.20 0.40 0.80 2.00 20.0 200.0 2000.0 - D_EXPONENTS 0.20 0.40 0.80 2.00 6.0 20.0 - F_EXPONENTS 0.20 0.80 2.00 6.00 + BASIS_TYPE GAUSSIAN + D_EXPONENTS 0.20 0.40 0.80 2.00 6.0 20.0 + F_EXPONENTS 0.20 0.80 2.00 6.00 + NUM_GTO 10 8 6 4 + P_EXPONENTS 0.05 0.20 0.40 0.80 2.00 20.0 200.0 2000.0 + S_EXPONENTS 0.05 0.20 0.40 0.80 2.00 20.0 200.0 2000.0 4000.0 10000. &END AE_BASIS + &METHOD + METHOD_TYPE KOHN-SHAM + RELATIVISTIC DKH(3) + &XC + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL + &END XC + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Ge.inp b/tests/ATOM/regtest-1/Ge.inp index bb1902ddf6..66bab61f95 100644 --- a/tests/ATOM/regtest-1/Ge.inp +++ b/tests/ATOM/regtest-1/Ge.inp @@ -1,18 +1,19 @@ &GLOBAL - PROJECT Ge PROGRAM_NAME ATOM + PROJECT Ge &END GLOBAL + &ATOM - ELEMENT Ge ELECTRON_CONFIGURATION [Ar] 3d10 4s2 4p2 - &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PBE0 - &END XC_FUNCTIONAL - &END XC - &END METHOD + ELEMENT Ge &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO + BASIS_TYPE GEOMETRICAL_GTO &END AE_BASIS + &METHOD + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL + &END XC + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/H.inp b/tests/ATOM/regtest-1/H.inp index 8ea4c6c974..d523c7c87c 100644 --- a/tests/ATOM/regtest-1/H.inp +++ b/tests/ATOM/regtest-1/H.inp @@ -1,20 +1,21 @@ &GLOBAL - PROJECT H PROGRAM_NAME ATOM + PROJECT H &END GLOBAL + &ATOM - ELEMENT H - ELECTRON_CONFIGURATION 1s1 COULOMB_INTEGRALS ANALYTIC - &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL BLYP - &END XC_FUNCTIONAL - &END XC - &END METHOD + ELECTRON_CONFIGURATION 1s1 + ELEMENT H &AE_BASIS - BASIS_TYPE CONTRACTED_GTO - BASIS_SET TZV-ALL-PADE + BASIS_SET TZV-ALL-PADE + BASIS_TYPE CONTRACTED_GTO &END AE_BASIS + &METHOD + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &END XC + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/He.inp b/tests/ATOM/regtest-1/He.inp index 4764b1baa2..c19344b3e1 100644 --- a/tests/ATOM/regtest-1/He.inp +++ b/tests/ATOM/regtest-1/He.inp @@ -1,17 +1,18 @@ &GLOBAL - PROJECT He PROGRAM_NAME ATOM + PROJECT He &END GLOBAL + &ATOM ATOMIC_NUMBER 2 - ELECTRON_CONFIGURATION 1s2 COULOMB_INTEGRALS ANALYTIC + ELECTRON_CONFIGURATION 1s2 EXCHANGE_INTEGRALS ANALYTIC - &METHOD - METHOD_TYPE HARTREE-FOCK - &END METHOD &AE_BASIS - BASIS_TYPE CONTRACTED_GTO - BASIS_SET 6-31G* + BASIS_SET 6-31G* + BASIS_TYPE CONTRACTED_GTO &END AE_BASIS + &METHOD + METHOD_TYPE HARTREE-FOCK + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Hf.inp b/tests/ATOM/regtest-1/Hf.inp index 7ca404a839..44813fcb64 100644 --- a/tests/ATOM/regtest-1/Hf.inp +++ b/tests/ATOM/regtest-1/Hf.inp @@ -1,21 +1,22 @@ &GLOBAL - PROJECT Hf PROGRAM_NAME ATOM + PROJECT Hf &END GLOBAL + &ATOM - ELEMENT Hf - ELECTRON_CONFIGURATION [Xe] 4f14 5d2 6s2 COULOMB_INTEGRALS ANALYTIC - &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &END METHOD + ELECTRON_CONFIGURATION [Xe] 4f14 5d2 6s2 + ELEMENT Hf &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO - NUM_GTO 18 18 16 12 - START_INDEX 0 0 0 4 + BASIS_TYPE GEOMETRICAL_GTO + NUM_GTO 18 18 16 12 + START_INDEX 0 0 0 4 &END AE_BASIS + &METHOD + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Hg.inp b/tests/ATOM/regtest-1/Hg.inp index 2b76281bff..5c8b87677f 100644 --- a/tests/ATOM/regtest-1/Hg.inp +++ b/tests/ATOM/regtest-1/Hg.inp @@ -1,19 +1,20 @@ &GLOBAL - PROJECT Hg PROGRAM_NAME ATOM + PROJECT Hg &END GLOBAL + &ATOM - ELEMENT Hg ELECTRON_CONFIGURATION [Xe] 4f14 5d10 6s2 + ELEMENT Hg &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL - &OPTX - &END OPTX - &CS1 - &END CS1 - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL + &CS1 + &END CS1 + &OPTX + &END OPTX + &END XC_FUNCTIONAL + &END XC &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Ho.inp b/tests/ATOM/regtest-1/Ho.inp index 2c044ec66e..48ca487c0c 100644 --- a/tests/ATOM/regtest-1/Ho.inp +++ b/tests/ATOM/regtest-1/Ho.inp @@ -1,15 +1,16 @@ &GLOBAL - PROJECT Ho PROGRAM_NAME ATOM + PROJECT Ho &END GLOBAL + &ATOM - ELEMENT Ho ELECTRON_CONFIGURATION [Xe] 4f11 6s2 + ELEMENT Ho &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/I.inp b/tests/ATOM/regtest-1/I.inp index 18f5d47332..f05fdfd282 100644 --- a/tests/ATOM/regtest-1/I.inp +++ b/tests/ATOM/regtest-1/I.inp @@ -1,23 +1,24 @@ &GLOBAL - PROJECT I PROGRAM_NAME ATOM + PROJECT I &END GLOBAL + &ATOM - ELEMENT I ELECTRON_CONFIGURATION [Kr] 4d10 5s2 5p5 - &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &END METHOD + ELEMENT I &AE_BASIS - BASIS_TYPE GAUSSIAN - NUM_GTO 8 8 6 2 - S_EXPONENTS 0.05 0.20 0.80 2.00 20.0 200.0 2000.0 10000. - P_EXPONENTS 0.04 0.30 0.80 2.10 20.0 200.0 2000.0 10000. - D_EXPONENTS 0.20 0.40 0.80 2.00 6.0 20.0 - F_EXPONENTS 0.80 2.00 + BASIS_TYPE GAUSSIAN + D_EXPONENTS 0.20 0.40 0.80 2.00 6.0 20.0 + F_EXPONENTS 0.80 2.00 + NUM_GTO 8 8 6 2 + P_EXPONENTS 0.04 0.30 0.80 2.10 20.0 200.0 2000.0 10000. + S_EXPONENTS 0.05 0.20 0.80 2.00 20.0 200.0 2000.0 10000. &END AE_BASIS + &METHOD + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/In.inp b/tests/ATOM/regtest-1/In.inp index e32785f1c8..b9fb8fbfcc 100644 --- a/tests/ATOM/regtest-1/In.inp +++ b/tests/ATOM/regtest-1/In.inp @@ -1,15 +1,16 @@ &GLOBAL - PROJECT In PROGRAM_NAME ATOM + PROJECT In &END GLOBAL + &ATOM - ELEMENT In ELECTRON_CONFIGURATION [Kr] 4d10 5s2 5p1 + ELEMENT In &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Ir.inp b/tests/ATOM/regtest-1/Ir.inp index daaa3eb3ac..fbdf3785d1 100644 --- a/tests/ATOM/regtest-1/Ir.inp +++ b/tests/ATOM/regtest-1/Ir.inp @@ -1,15 +1,16 @@ &GLOBAL - PROJECT Ir PROGRAM_NAME ATOM + PROJECT Ir &END GLOBAL + &ATOM - ELEMENT Ir ELECTRON_CONFIGURATION [Xe] 4f14 5d7 6s2 + ELEMENT Ir &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/K.inp b/tests/ATOM/regtest-1/K.inp index 9a37cb354a..5741430229 100644 --- a/tests/ATOM/regtest-1/K.inp +++ b/tests/ATOM/regtest-1/K.inp @@ -1,23 +1,24 @@ &GLOBAL - PROJECT K PROGRAM_NAME ATOM + PROJECT K &END GLOBAL + &ATOM - ELEMENT K ELECTRON_CONFIGURATION [Ar] 4s1 - &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL - &BECKE97 - PARAMETRIZATION B97GRIMME - &END BECKE97 - &END XC_FUNCTIONAL - &END XC - &END METHOD + ELEMENT K &AE_BASIS - BASIS_TYPE CONTRACTED_GTO - BASIS_SET DZVP-ALLELECTRON - EPS_EIGENVALUE 0.00001 + BASIS_SET DZVP-ALLELECTRON + BASIS_TYPE CONTRACTED_GTO + EPS_EIGENVALUE 0.00001 &END AE_BASIS + &METHOD + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL + &BECKE97 + PARAMETRIZATION B97GRIMME + &END BECKE97 + &END XC_FUNCTIONAL + &END XC + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Kr.inp b/tests/ATOM/regtest-1/Kr.inp index 8493f16c39..347e277289 100644 --- a/tests/ATOM/regtest-1/Kr.inp +++ b/tests/ATOM/regtest-1/Kr.inp @@ -1,21 +1,22 @@ &GLOBAL - PROJECT Kr PROGRAM_NAME ATOM + PROJECT Kr &END GLOBAL + &ATOM + ELECTRON_CONFIGURATION [Kr] ELEMENT Kr - ELECTRON_CONFIGURATION [Kr] - &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL - &BECKE88 - &END - &END XC_FUNCTIONAL - &END XC - &END METHOD &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO - EPS_EIGENVALUE 0.001 + BASIS_TYPE GEOMETRICAL_GTO + EPS_EIGENVALUE 0.001 &END AE_BASIS + &METHOD + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL + &BECKE88 + &END BECKE88 + &END XC_FUNCTIONAL + &END XC + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/La.inp b/tests/ATOM/regtest-1/La.inp index 61bef5ccdc..0280d1686d 100644 --- a/tests/ATOM/regtest-1/La.inp +++ b/tests/ATOM/regtest-1/La.inp @@ -1,21 +1,22 @@ &GLOBAL - PROJECT La PROGRAM_NAME ATOM + PROJECT La &END GLOBAL + &ATOM - ELEMENT La ELECTRON_CONFIGURATION [Xe] 5d1 6s2 - &METHOD - METHOD_TYPE KOHN-SHAM - RELATIVISTIC DKH(0) - &XC - &XC_FUNCTIONAL - &VWN - &END VWN - &END XC_FUNCTIONAL - &END XC - &END METHOD + ELEMENT La &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO + BASIS_TYPE GEOMETRICAL_GTO &END AE_BASIS + &METHOD + METHOD_TYPE KOHN-SHAM + RELATIVISTIC DKH(0) + &XC + &XC_FUNCTIONAL + &VWN + &END VWN + &END XC_FUNCTIONAL + &END XC + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Li.inp b/tests/ATOM/regtest-1/Li.inp index bd052b361b..5c1e0a303d 100644 --- a/tests/ATOM/regtest-1/Li.inp +++ b/tests/ATOM/regtest-1/Li.inp @@ -1,19 +1,20 @@ &GLOBAL - PROJECT Li PROGRAM_NAME ATOM + PROJECT Li &END GLOBAL + &ATOM + ELECTRON_CONFIGURATION 1s2 2s1 ELEMENT Li - ELECTRON_CONFIGURATION 1s2 2s1 - &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &END METHOD &AE_BASIS - BASIS_TYPE CONTRACTED_GTO BASIS_SET DZVP-MONTREAL-ALL + BASIS_TYPE CONTRACTED_GTO &END AE_BASIS + &METHOD + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Lr.inp b/tests/ATOM/regtest-1/Lr.inp index aacf06a656..6fdb459ac8 100644 --- a/tests/ATOM/regtest-1/Lr.inp +++ b/tests/ATOM/regtest-1/Lr.inp @@ -1,18 +1,19 @@ &GLOBAL - PROJECT Lr PROGRAM_NAME ATOM + PROJECT Lr &END GLOBAL + &ATOM - ELEMENT Lr ELECTRON_CONFIGURATION [Rn] 5f14 6d1 7s2 - &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &END METHOD + ELEMENT Lr &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO + BASIS_TYPE GEOMETRICAL_GTO &END AE_BASIS + &METHOD + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Lu.inp b/tests/ATOM/regtest-1/Lu.inp index e9a402fff2..9664559436 100644 --- a/tests/ATOM/regtest-1/Lu.inp +++ b/tests/ATOM/regtest-1/Lu.inp @@ -1,18 +1,19 @@ &GLOBAL - PROJECT Lu PROGRAM_NAME ATOM + PROJECT Lu &END GLOBAL + &ATOM - ELEMENT Lu ELECTRON_CONFIGURATION [Xe] 4f14 5d1 6s2 - &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &END METHOD + ELEMENT Lu &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO + BASIS_TYPE GEOMETRICAL_GTO &END AE_BASIS + &METHOD + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Md.inp b/tests/ATOM/regtest-1/Md.inp index c832669922..1e2d522aa3 100644 --- a/tests/ATOM/regtest-1/Md.inp +++ b/tests/ATOM/regtest-1/Md.inp @@ -1,18 +1,19 @@ &GLOBAL - PROJECT Md PROGRAM_NAME ATOM + PROJECT Md &END GLOBAL + &ATOM - ELEMENT Md ELECTRON_CONFIGURATION [Rn] 5f13 7s2 - &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL BLYP - &END XC_FUNCTIONAL - &END XC - &END METHOD + ELEMENT Md &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO + BASIS_TYPE GEOMETRICAL_GTO &END AE_BASIS + &METHOD + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &END XC + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Mg.inp b/tests/ATOM/regtest-1/Mg.inp index 4b0d8fd8f4..4fc34cf2de 100644 --- a/tests/ATOM/regtest-1/Mg.inp +++ b/tests/ATOM/regtest-1/Mg.inp @@ -1,16 +1,17 @@ &GLOBAL - PROJECT Mg PROGRAM_NAME ATOM + PROJECT Mg &END GLOBAL + &ATOM + ELECTRON_CONFIGURATION [Ne] 3s2 ELEMENT Mg - ELECTRON_CONFIGURATION [Ne] 3s2 - &METHOD - METHOD_TYPE HARTREE-FOCK - RELATIVISTIC DKH(3) - &END METHOD &AE_BASIS - BASIS_TYPE CONTRACTED_GTO BASIS_SET DZVP-ALL + BASIS_TYPE CONTRACTED_GTO &END AE_BASIS + &METHOD + METHOD_TYPE HARTREE-FOCK + RELATIVISTIC DKH(3) + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Mn.inp b/tests/ATOM/regtest-1/Mn.inp index 8bd4be272f..47630c979f 100644 --- a/tests/ATOM/regtest-1/Mn.inp +++ b/tests/ATOM/regtest-1/Mn.inp @@ -1,15 +1,16 @@ &GLOBAL - PROJECT Mn PROGRAM_NAME ATOM + PROJECT Mn &END GLOBAL + &ATOM - ELEMENT Mn ELECTRON_CONFIGURATION [Ar] 3d5 4s2 + ELEMENT Mn &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Mo.inp b/tests/ATOM/regtest-1/Mo.inp index 78f6b99418..ac68358cb7 100644 --- a/tests/ATOM/regtest-1/Mo.inp +++ b/tests/ATOM/regtest-1/Mo.inp @@ -1,27 +1,28 @@ &GLOBAL - PROJECT Mo PROGRAM_NAME ATOM + PROJECT Mo &END GLOBAL + &ATOM - ELEMENT Mo + CORE [Kr] ELECTRON_CONFIGURATION CORE 4d5 5s1 - CORE [Kr] + ELEMENT Mo MAX_ANGULAR_MOMENTUM 2 &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL B3LYP - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL B3LYP + &END XC_FUNCTIONAL + &END XC &END METHOD &POTENTIAL - PSEUDO_TYPE GTH POTENTIAL_NAME GTH-PADE-q6 + PSEUDO_TYPE GTH &END POTENTIAL &PP_BASIS - BASIS_TYPE GEOMETRICAL_GTO - NUM_GTO 10 10 10 - GEOMETRICAL_FACTOR 2.60 - GEO_START_VALUE 0.2 + BASIS_TYPE GEOMETRICAL_GTO + GEOMETRICAL_FACTOR 2.60 + GEO_START_VALUE 0.2 + NUM_GTO 10 10 10 &END PP_BASIS &END ATOM diff --git a/tests/ATOM/regtest-1/N.inp b/tests/ATOM/regtest-1/N.inp index eb5af07ba6..9d24410e01 100644 --- a/tests/ATOM/regtest-1/N.inp +++ b/tests/ATOM/regtest-1/N.inp @@ -1,19 +1,20 @@ &GLOBAL - PROJECT N PROGRAM_NAME ATOM + PROJECT N &END GLOBAL + &ATOM + ELECTRON_CONFIGURATION 1s2 2s2 2p3 ELEMENT N - ELECTRON_CONFIGURATION 1s2 2s2 2p3 - &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PBE0 - &END XC_FUNCTIONAL - &END XC - &END METHOD &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO - QUADRATURE GC_LOG + BASIS_TYPE GEOMETRICAL_GTO + QUADRATURE GC_LOG &END AE_BASIS + &METHOD + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL + &END XC + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Na.inp b/tests/ATOM/regtest-1/Na.inp index 2b7aa080b5..6df9ce78fc 100644 --- a/tests/ATOM/regtest-1/Na.inp +++ b/tests/ATOM/regtest-1/Na.inp @@ -1,15 +1,16 @@ &GLOBAL - PROJECT Na PROGRAM_NAME ATOM + PROJECT Na &END GLOBAL + &ATOM - ELEMENT Na ELECTRON_CONFIGURATION [Ne] 3s1 + ELEMENT Na &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PBE0 - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL + &END XC &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Nb.inp b/tests/ATOM/regtest-1/Nb.inp index b484dcad05..7cf5c37b05 100644 --- a/tests/ATOM/regtest-1/Nb.inp +++ b/tests/ATOM/regtest-1/Nb.inp @@ -1,25 +1,26 @@ &GLOBAL - PROJECT Nb PROGRAM_NAME ATOM + PROJECT Nb &END GLOBAL + &ATOM - ELEMENT Nb ELECTRON_CONFIGURATION [Kr] 4d4 5s1 + ELEMENT Nb MAX_ANGULAR_MOMENTUM 2 + &AE_BASIS + BASIS_TYPE GEOMETRICAL_GTO + NUM_GTO 14 14 10 + START_INDEX 0 0 4 + &END AE_BASIS &METHOD - METHOD_TYPE KOHN-SHAM - RELATIVISTIC DKH(2) - &XC - &XC_FUNCTIONAL B3LYP - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + RELATIVISTIC DKH(2) + &XC + &XC_FUNCTIONAL B3LYP + &END XC_FUNCTIONAL + &END XC &END METHOD &OPTIMIZATION EPS_SCF 1.e-5 &END OPTIMIZATION - &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO - NUM_GTO 14 14 10 - START_INDEX 0 0 4 - &END AE_BASIS &END ATOM diff --git a/tests/ATOM/regtest-1/Nd.inp b/tests/ATOM/regtest-1/Nd.inp index bf07baf6b6..7d5544024d 100644 --- a/tests/ATOM/regtest-1/Nd.inp +++ b/tests/ATOM/regtest-1/Nd.inp @@ -1,20 +1,21 @@ &GLOBAL - PROJECT Nd PROGRAM_NAME ATOM + PROJECT Nd &END GLOBAL + &ATOM - ELEMENT Nd ELECTRON_CONFIGURATION [Xe] 4f4 6s2 - &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL B3LYP - &END XC_FUNCTIONAL - &END XC - &END METHOD + ELEMENT Nd &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO - NUM_GTO 18 18 16 12 - START_INDEX 0 0 0 4 + BASIS_TYPE GEOMETRICAL_GTO + NUM_GTO 18 18 16 12 + START_INDEX 0 0 0 4 &END AE_BASIS + &METHOD + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL B3LYP + &END XC_FUNCTIONAL + &END XC + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Ne.inp b/tests/ATOM/regtest-1/Ne.inp index 05cdc14708..8dd5833706 100644 --- a/tests/ATOM/regtest-1/Ne.inp +++ b/tests/ATOM/regtest-1/Ne.inp @@ -1,12 +1,13 @@ &GLOBAL - PROJECT Ne PROGRAM_NAME ATOM + PROJECT Ne &END GLOBAL + &ATOM + ELECTRON_CONFIGURATION [Ne] ELEMENT Ne - ELECTRON_CONFIGURATION [Ne] &METHOD - METHOD_TYPE HARTREE-FOCK - RELATIVISTIC ZORA(MP) + METHOD_TYPE HARTREE-FOCK + RELATIVISTIC ZORA(MP) &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Ni.inp b/tests/ATOM/regtest-1/Ni.inp index 82a927623b..70129ed5e2 100644 --- a/tests/ATOM/regtest-1/Ni.inp +++ b/tests/ATOM/regtest-1/Ni.inp @@ -1,23 +1,24 @@ &GLOBAL - PROJECT Ni PROGRAM_NAME ATOM + PROJECT Ni &END GLOBAL + &ATOM - ELEMENT Ni ELECTRON_CONFIGURATION [Ar] 3d8 4s2 - &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PBE0 - &END XC_FUNCTIONAL - &END XC - &END METHOD + ELEMENT Ni &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO - QUADRATURE GC_LOG + BASIS_TYPE GEOMETRICAL_GTO + QUADRATURE GC_LOG &END AE_BASIS + &METHOD + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL + &END XC + &END METHOD &POTENTIAL - CONFINEMENT_TYPE POLYNOM - CONFINEMENT 0.1 4.0 2.0 + CONFINEMENT 0.1 4.0 2.0 + CONFINEMENT_TYPE POLYNOM &END POTENTIAL &END ATOM diff --git a/tests/ATOM/regtest-1/No.inp b/tests/ATOM/regtest-1/No.inp index 5fd61b784a..fde4abb990 100644 --- a/tests/ATOM/regtest-1/No.inp +++ b/tests/ATOM/regtest-1/No.inp @@ -1,19 +1,20 @@ &GLOBAL - PROJECT No PROGRAM_NAME ATOM + PROJECT No &END GLOBAL + &ATOM - ELEMENT No ELECTRON_CONFIGURATION [Rn] 5f14 7s2 - &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &END METHOD + ELEMENT No &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO - QUADRATURE GC_SIMPLE + BASIS_TYPE GEOMETRICAL_GTO + QUADRATURE GC_SIMPLE &END AE_BASIS + &METHOD + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Np.inp b/tests/ATOM/regtest-1/Np.inp index 47de0a81c8..5d0203d2d7 100644 --- a/tests/ATOM/regtest-1/Np.inp +++ b/tests/ATOM/regtest-1/Np.inp @@ -1,19 +1,20 @@ &GLOBAL - PROJECT Np PROGRAM_NAME ATOM + PROJECT Np &END GLOBAL + &ATOM - ELEMENT Np ELECTRON_CONFIGURATION [Rn] 5f4 6d1 7s2 - &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &END METHOD + ELEMENT Np &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO - QUADRATURE GC_SIMPLE + BASIS_TYPE GEOMETRICAL_GTO + QUADRATURE GC_SIMPLE &END AE_BASIS + &METHOD + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/O.inp b/tests/ATOM/regtest-1/O.inp index 7d8b81f946..1846549007 100644 --- a/tests/ATOM/regtest-1/O.inp +++ b/tests/ATOM/regtest-1/O.inp @@ -1,19 +1,20 @@ &GLOBAL - PROJECT O PROGRAM_NAME ATOM + PROJECT O &END GLOBAL + &ATOM + ELECTRON_CONFIGURATION 1s2 2s2 2p4 ELEMENT O - ELECTRON_CONFIGURATION 1s2 2s2 2p4 - &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL B3LYP - &END XC_FUNCTIONAL - &END XC - &END METHOD &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO - QUADRATURE GC_SIMPLE + BASIS_TYPE GEOMETRICAL_GTO + QUADRATURE GC_SIMPLE &END AE_BASIS + &METHOD + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL B3LYP + &END XC_FUNCTIONAL + &END XC + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Os.inp b/tests/ATOM/regtest-1/Os.inp index 75572fd1b2..184c8edb07 100644 --- a/tests/ATOM/regtest-1/Os.inp +++ b/tests/ATOM/regtest-1/Os.inp @@ -1,19 +1,20 @@ &GLOBAL - PROJECT Os PROGRAM_NAME ATOM + PROJECT Os &END GLOBAL + &ATOM - ELEMENT Os ELECTRON_CONFIGURATION [Xe] 4f14 5d6 6s2 - &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL TPSS - &END XC_FUNCTIONAL - &END XC - &END METHOD + ELEMENT Os &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO - QUADRATURE GC_TRANSFORMED + BASIS_TYPE GEOMETRICAL_GTO + QUADRATURE GC_TRANSFORMED &END AE_BASIS + &METHOD + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL TPSS + &END XC_FUNCTIONAL + &END XC + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/P.inp b/tests/ATOM/regtest-1/P.inp index d25ff15697..2f682a49d5 100644 --- a/tests/ATOM/regtest-1/P.inp +++ b/tests/ATOM/regtest-1/P.inp @@ -1,19 +1,20 @@ &GLOBAL - PROJECT P PROGRAM_NAME ATOM + PROJECT P &END GLOBAL + &ATOM - ELEMENT P ELECTRON_CONFIGURATION [Ne] 3s2 3p3 + ELEMENT P &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL B3LYP - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL B3LYP + &END XC_FUNCTIONAL + &END XC &END METHOD &POTENTIAL - CONFINEMENT_TYPE POLYNOM - CONFINEMENT 0.2 8.0 2.0 + CONFINEMENT 0.2 8.0 2.0 + CONFINEMENT_TYPE POLYNOM &END POTENTIAL &END ATOM diff --git a/tests/ATOM/regtest-1/Pa.inp b/tests/ATOM/regtest-1/Pa.inp index d71933c11d..404755a4d3 100644 --- a/tests/ATOM/regtest-1/Pa.inp +++ b/tests/ATOM/regtest-1/Pa.inp @@ -1,19 +1,20 @@ &GLOBAL - PROJECT Pa PROGRAM_NAME ATOM + PROJECT Pa &END GLOBAL + &ATOM - ELEMENT Pa ELECTRON_CONFIGURATION [Rn] 5f2 6d1 7s2 - &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL TPSS - &END XC_FUNCTIONAL - &END XC - &END METHOD + ELEMENT Pa &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO - QUADRATURE GC_TRANSFORMED + BASIS_TYPE GEOMETRICAL_GTO + QUADRATURE GC_TRANSFORMED &END AE_BASIS + &METHOD + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL TPSS + &END XC_FUNCTIONAL + &END XC + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Pb.inp b/tests/ATOM/regtest-1/Pb.inp index ace00231b0..f77a1108ea 100644 --- a/tests/ATOM/regtest-1/Pb.inp +++ b/tests/ATOM/regtest-1/Pb.inp @@ -1,17 +1,18 @@ &GLOBAL - PROJECT Pb PROGRAM_NAME ATOM + PROJECT Pb &END GLOBAL + &ATOM - ELEMENT Pb ELECTRON_CONFIGURATION [Xe] 4f14 5d10 6s2 6p2 + ELEMENT Pb &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL - &BECKE88 - &END - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL + &BECKE88 + &END BECKE88 + &END XC_FUNCTIONAL + &END XC &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Pd.inp b/tests/ATOM/regtest-1/Pd.inp index 49226521c1..65b03ca727 100644 --- a/tests/ATOM/regtest-1/Pd.inp +++ b/tests/ATOM/regtest-1/Pd.inp @@ -1,17 +1,18 @@ &GLOBAL - PROJECT Pd PROGRAM_NAME ATOM + PROJECT Pd &END GLOBAL + &ATOM - ELEMENT Pd ELECTRON_CONFIGURATION [Kr] 4d10 + ELEMENT Pd &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL - &BECKE88 - &END - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL + &BECKE88 + &END BECKE88 + &END XC_FUNCTIONAL + &END XC &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Pm.inp b/tests/ATOM/regtest-1/Pm.inp index 7c031706be..cb73e8cddb 100644 --- a/tests/ATOM/regtest-1/Pm.inp +++ b/tests/ATOM/regtest-1/Pm.inp @@ -1,15 +1,16 @@ &GLOBAL - PROJECT Pm PROGRAM_NAME ATOM + PROJECT Pm &END GLOBAL + &ATOM - ELEMENT Pm ELECTRON_CONFIGURATION [Xe] 4f5 6s2 + ELEMENT Pm &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Po.inp b/tests/ATOM/regtest-1/Po.inp index 0df62b6d57..c06e9aab54 100644 --- a/tests/ATOM/regtest-1/Po.inp +++ b/tests/ATOM/regtest-1/Po.inp @@ -1,15 +1,16 @@ &GLOBAL - PROJECT Po PROGRAM_NAME ATOM + PROJECT Po &END GLOBAL + &ATOM - ELEMENT Po ELECTRON_CONFIGURATION [Xe] 4f14 5d10 6s2 6p4 + ELEMENT Po &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Pr.inp b/tests/ATOM/regtest-1/Pr.inp index 6d0dd51e9a..121350be27 100644 --- a/tests/ATOM/regtest-1/Pr.inp +++ b/tests/ATOM/regtest-1/Pr.inp @@ -1,21 +1,22 @@ &GLOBAL - PROJECT Pr PROGRAM_NAME ATOM + PROJECT Pr &END GLOBAL + &ATOM - ELEMENT Pr ELECTRON_CONFIGURATION [Xe] 4f3 6s2 + ELEMENT Pr EXCHANGE_INTEGRALS ANALYTIC - &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PBE0 - &END XC_FUNCTIONAL - &END XC - &END METHOD &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO - NUM_GTO 15 15 10 10 - START_INDEX 0 0 4 4 + BASIS_TYPE GEOMETRICAL_GTO + NUM_GTO 15 15 10 10 + START_INDEX 0 0 4 4 &END AE_BASIS + &METHOD + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL + &END XC + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Pt.inp b/tests/ATOM/regtest-1/Pt.inp index 26fda5a3c9..90ac64b326 100644 --- a/tests/ATOM/regtest-1/Pt.inp +++ b/tests/ATOM/regtest-1/Pt.inp @@ -1,22 +1,23 @@ &GLOBAL - PROJECT Pt PROGRAM_NAME ATOM + PROJECT Pt &END GLOBAL + &ATOM - ELEMENT Pt - ELECTRON_CONFIGURATION [Xe] 4f14 5d9 6s1 COULOMB_INTEGRALS ANALYTIC + ELECTRON_CONFIGURATION [Xe] 4f14 5d9 6s1 + ELEMENT Pt EXCHANGE_INTEGRALS ANALYTIC - &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PBE0 - &END XC_FUNCTIONAL - &END XC - &END METHOD &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO - NUM_GTO 14 14 10 6 - START_INDEX 0 0 2 4 + BASIS_TYPE GEOMETRICAL_GTO + NUM_GTO 14 14 10 6 + START_INDEX 0 0 2 4 &END AE_BASIS + &METHOD + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL + &END XC + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Pu.inp b/tests/ATOM/regtest-1/Pu.inp index 3f4dccca9a..f83199385e 100644 --- a/tests/ATOM/regtest-1/Pu.inp +++ b/tests/ATOM/regtest-1/Pu.inp @@ -1,18 +1,19 @@ &GLOBAL - PROJECT Pu PROGRAM_NAME ATOM + PROJECT Pu &END GLOBAL + &ATOM - ELEMENT Pu ELECTRON_CONFIGURATION [Rn] 5f6 7s2 + ELEMENT Pu &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL - &BECKE97 - PARAMETRIZATION B97GRIMME - &END BECKE97 - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL + &BECKE97 + PARAMETRIZATION B97GRIMME + &END BECKE97 + &END XC_FUNCTIONAL + &END XC &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Ra.inp b/tests/ATOM/regtest-1/Ra.inp index 22bf76c7ef..8e97f78552 100644 --- a/tests/ATOM/regtest-1/Ra.inp +++ b/tests/ATOM/regtest-1/Ra.inp @@ -1,20 +1,21 @@ &GLOBAL - PROJECT Ra PROGRAM_NAME ATOM + PROJECT Ra &END GLOBAL + &ATOM - ELEMENT Ra - ELECTRON_CONFIGURATION [Rn] 7s2 COULOMB_INTEGRALS SEMI_ANALYTIC - &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL BLYP - &END XC_FUNCTIONAL - &END XC - &END METHOD + ELECTRON_CONFIGURATION [Rn] 7s2 + ELEMENT Ra &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO - NUM_GTO 10 10 10 10 + BASIS_TYPE GEOMETRICAL_GTO + NUM_GTO 10 10 10 10 &END AE_BASIS + &METHOD + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &END XC + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Rb.inp b/tests/ATOM/regtest-1/Rb.inp index b84124702a..c325fc9061 100644 --- a/tests/ATOM/regtest-1/Rb.inp +++ b/tests/ATOM/regtest-1/Rb.inp @@ -1,20 +1,21 @@ &GLOBAL - PROJECT Rb PROGRAM_NAME ATOM + PROJECT Rb &END GLOBAL + &ATOM - ELEMENT Rb - ELECTRON_CONFIGURATION [Kr] 5s1 COULOMB_INTEGRALS SEMI_ANALYTIC - &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &END METHOD + ELECTRON_CONFIGURATION [Kr] 5s1 + ELEMENT Rb &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO - GRID_POINTS 600 + BASIS_TYPE GEOMETRICAL_GTO + GRID_POINTS 600 &END AE_BASIS + &METHOD + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Re.inp b/tests/ATOM/regtest-1/Re.inp index 8300ab1494..b7cae7bd86 100644 --- a/tests/ATOM/regtest-1/Re.inp +++ b/tests/ATOM/regtest-1/Re.inp @@ -1,23 +1,24 @@ &GLOBAL - PROJECT Re PROGRAM_NAME ATOM + PROJECT Re &END GLOBAL + &ATOM - ELEMENT Re ELECTRON_CONFIGURATION [Xe] 4f14 5d5 6s2 - &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &END METHOD + ELEMENT Re &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO - GRID_POINTS 555 + BASIS_TYPE GEOMETRICAL_GTO + GRID_POINTS 555 &END AE_BASIS + &METHOD + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END METHOD &POTENTIAL - CONFINEMENT_TYPE POLYNOM - CONFINEMENT 0.1 6.0 4.0 + CONFINEMENT 0.1 6.0 4.0 + CONFINEMENT_TYPE POLYNOM &END POTENTIAL &END ATOM diff --git a/tests/ATOM/regtest-1/Rh.inp b/tests/ATOM/regtest-1/Rh.inp index 9947f2cfc4..b1be90126f 100644 --- a/tests/ATOM/regtest-1/Rh.inp +++ b/tests/ATOM/regtest-1/Rh.inp @@ -1,19 +1,20 @@ &GLOBAL - PROJECT Rh PROGRAM_NAME ATOM + PROJECT Rh &END GLOBAL + &ATOM - ELEMENT Rh ELECTRON_CONFIGURATION [Kr] 4d8 5s1 - &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &END METHOD + ELEMENT Rh &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO - GRID_POINTS 201 + BASIS_TYPE GEOMETRICAL_GTO + GRID_POINTS 201 &END AE_BASIS + &METHOD + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Rn.inp b/tests/ATOM/regtest-1/Rn.inp index 6ee01e3763..4c991814c8 100644 --- a/tests/ATOM/regtest-1/Rn.inp +++ b/tests/ATOM/regtest-1/Rn.inp @@ -1,18 +1,19 @@ &GLOBAL - PROJECT Rn PROGRAM_NAME ATOM + PROJECT Rn &END GLOBAL + &ATOM - ELEMENT Rn - ELECTRON_CONFIGURATION [Rn] COULOMB_INTEGRALS NUMERIC + ELECTRON_CONFIGURATION [Rn] + ELEMENT Rn EXCHANGE_INTEGRALS NUMERIC - &METHOD - METHOD_TYPE HARTREE-FOCK - &END METHOD &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO - NUM_GTO 16 16 12 8 - START_INDEX 0 0 3 5 + BASIS_TYPE GEOMETRICAL_GTO + NUM_GTO 16 16 12 8 + START_INDEX 0 0 3 5 &END AE_BASIS + &METHOD + METHOD_TYPE HARTREE-FOCK + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Ru.inp b/tests/ATOM/regtest-1/Ru.inp index 109a3bf551..3ef4b5a2e6 100644 --- a/tests/ATOM/regtest-1/Ru.inp +++ b/tests/ATOM/regtest-1/Ru.inp @@ -1,15 +1,16 @@ &GLOBAL - PROJECT Ru PROGRAM_NAME ATOM + PROJECT Ru &END GLOBAL + &ATOM - ELEMENT Ru ELECTRON_CONFIGURATION [Kr] 4d7 5s1 + ELEMENT Ru &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/S.inp b/tests/ATOM/regtest-1/S.inp index 99a5116789..80953613b4 100644 --- a/tests/ATOM/regtest-1/S.inp +++ b/tests/ATOM/regtest-1/S.inp @@ -1,15 +1,16 @@ &GLOBAL - PROJECT S PROGRAM_NAME ATOM + PROJECT S &END GLOBAL + &ATOM - ELEMENT S ELECTRON_CONFIGURATION [Ne] 3s2 3p4 + ELEMENT S &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL BLYP - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &END XC &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Sb.inp b/tests/ATOM/regtest-1/Sb.inp index 08bfb6e7d4..bf726bcd54 100644 --- a/tests/ATOM/regtest-1/Sb.inp +++ b/tests/ATOM/regtest-1/Sb.inp @@ -1,15 +1,16 @@ &GLOBAL - PROJECT Sb PROGRAM_NAME ATOM + PROJECT Sb &END GLOBAL + &ATOM - ELEMENT Sb ELECTRON_CONFIGURATION [Kr] 4d10 5s2 5p3 + ELEMENT Sb &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Sc.inp b/tests/ATOM/regtest-1/Sc.inp index 735bcb1998..f47b168534 100644 --- a/tests/ATOM/regtest-1/Sc.inp +++ b/tests/ATOM/regtest-1/Sc.inp @@ -1,15 +1,16 @@ &GLOBAL - PROJECT Sc PROGRAM_NAME ATOM + PROJECT Sc &END GLOBAL + &ATOM - ELEMENT Sc ELECTRON_CONFIGURATION [Ar] 3d1 4s2 + ELEMENT Sc &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Se.inp b/tests/ATOM/regtest-1/Se.inp index e0dfca1849..a5cd28f267 100644 --- a/tests/ATOM/regtest-1/Se.inp +++ b/tests/ATOM/regtest-1/Se.inp @@ -1,15 +1,16 @@ &GLOBAL - PROJECT Se PROGRAM_NAME ATOM + PROJECT Se &END GLOBAL + &ATOM - ELEMENT Se ELECTRON_CONFIGURATION [Ar] 3d10 4s2 4p4 + ELEMENT Se &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Si.inp b/tests/ATOM/regtest-1/Si.inp index 1ea1737e70..591ab4a1f3 100644 --- a/tests/ATOM/regtest-1/Si.inp +++ b/tests/ATOM/regtest-1/Si.inp @@ -1,15 +1,16 @@ &GLOBAL - PROJECT Si PROGRAM_NAME ATOM + PROJECT Si &END GLOBAL + &ATOM - ELEMENT Si ELECTRON_CONFIGURATION [Ne] 3s2 3p2 + ELEMENT Si &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL BLYP - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &END XC &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Sm.inp b/tests/ATOM/regtest-1/Sm.inp index 52db65df1b..88ee00e73e 100644 --- a/tests/ATOM/regtest-1/Sm.inp +++ b/tests/ATOM/regtest-1/Sm.inp @@ -1,15 +1,16 @@ &GLOBAL - PROJECT Sm PROGRAM_NAME ATOM + PROJECT Sm &END GLOBAL + &ATOM - ELEMENT Sm ELECTRON_CONFIGURATION [Xe] 4f6 6s2 + ELEMENT Sm &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL BLYP - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &END XC &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Sn.inp b/tests/ATOM/regtest-1/Sn.inp index 552138c785..9bfe89be5a 100644 --- a/tests/ATOM/regtest-1/Sn.inp +++ b/tests/ATOM/regtest-1/Sn.inp @@ -1,15 +1,16 @@ &GLOBAL - PROJECT Sn PROGRAM_NAME ATOM + PROJECT Sn &END GLOBAL + &ATOM - ELEMENT Sn ELECTRON_CONFIGURATION [Kr] 4d10 5s2 5p2 + ELEMENT Sn &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Sr.inp b/tests/ATOM/regtest-1/Sr.inp index aba06e47cf..ed266c1247 100644 --- a/tests/ATOM/regtest-1/Sr.inp +++ b/tests/ATOM/regtest-1/Sr.inp @@ -1,15 +1,16 @@ &GLOBAL - PROJECT Sr PROGRAM_NAME ATOM + PROJECT Sr &END GLOBAL + &ATOM - ELEMENT Sr ELECTRON_CONFIGURATION [Kr] 5s2 + ELEMENT Sr &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Ta.inp b/tests/ATOM/regtest-1/Ta.inp index 505ac156e4..9e303c141b 100644 --- a/tests/ATOM/regtest-1/Ta.inp +++ b/tests/ATOM/regtest-1/Ta.inp @@ -1,15 +1,16 @@ &GLOBAL - PROJECT Ta PROGRAM_NAME ATOM + PROJECT Ta &END GLOBAL + &ATOM - ELEMENT Ta ELECTRON_CONFIGURATION [Xe] 4f14 5d3 6s2 + ELEMENT Ta &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Tb.inp b/tests/ATOM/regtest-1/Tb.inp index 87fc7f4ea4..4d3754f490 100644 --- a/tests/ATOM/regtest-1/Tb.inp +++ b/tests/ATOM/regtest-1/Tb.inp @@ -1,22 +1,23 @@ &GLOBAL - PROJECT Tb PROGRAM_NAME ATOM + PROJECT Tb &END GLOBAL + &ATOM - ELEMENT Tb ELECTRON_CONFIGURATION [Xe] 4f9 6s2 - &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL BLYP - &END XC_FUNCTIONAL - &END XC - &END METHOD + ELEMENT Tb &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO + BASIS_TYPE GEOMETRICAL_GTO &END AE_BASIS + &METHOD + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &END XC + &END METHOD &POTENTIAL - CONFINEMENT_TYPE POLYNOM - CONFINEMENT 0.1 4.0 2.0 + CONFINEMENT 0.1 4.0 2.0 + CONFINEMENT_TYPE POLYNOM &END POTENTIAL &END ATOM diff --git a/tests/ATOM/regtest-1/Tc.inp b/tests/ATOM/regtest-1/Tc.inp index 25e6a7b94c..01df9890fb 100644 --- a/tests/ATOM/regtest-1/Tc.inp +++ b/tests/ATOM/regtest-1/Tc.inp @@ -1,18 +1,19 @@ &GLOBAL - PROJECT Tc PROGRAM_NAME ATOM + PROJECT Tc &END GLOBAL + &ATOM - ELEMENT Tc ELECTRON_CONFIGURATION [Kr] 4d5 5s2 - &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL BLYP - &END XC_FUNCTIONAL - &END XC - &END METHOD + ELEMENT Tc &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO + BASIS_TYPE GEOMETRICAL_GTO &END AE_BASIS + &METHOD + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &END XC + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Te.inp b/tests/ATOM/regtest-1/Te.inp index 842c515677..5043d13efd 100644 --- a/tests/ATOM/regtest-1/Te.inp +++ b/tests/ATOM/regtest-1/Te.inp @@ -1,15 +1,16 @@ &GLOBAL - PROJECT Te PROGRAM_NAME ATOM + PROJECT Te &END GLOBAL + &ATOM - ELEMENT Te ELECTRON_CONFIGURATION [Kr] 4d10 5s2 5p4 + ELEMENT Te &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL BLYP - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &END XC &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Th.inp b/tests/ATOM/regtest-1/Th.inp index 5ec74afff7..1a9d7b3dba 100644 --- a/tests/ATOM/regtest-1/Th.inp +++ b/tests/ATOM/regtest-1/Th.inp @@ -1,15 +1,16 @@ &GLOBAL - PROJECT Th PROGRAM_NAME ATOM + PROJECT Th &END GLOBAL + &ATOM - ELEMENT Th ELECTRON_CONFIGURATION [Rn] 6d2 7s2 + ELEMENT Th &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Ti.inp b/tests/ATOM/regtest-1/Ti.inp index e676eb86dc..8bf92e45bd 100644 --- a/tests/ATOM/regtest-1/Ti.inp +++ b/tests/ATOM/regtest-1/Ti.inp @@ -1,15 +1,16 @@ &GLOBAL - PROJECT Ti PROGRAM_NAME ATOM + PROJECT Ti &END GLOBAL + &ATOM - ELEMENT Ti ELECTRON_CONFIGURATION [Ar] 3d2 4s2 + ELEMENT Ti &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Tl.inp b/tests/ATOM/regtest-1/Tl.inp index 75345ff416..e1cbb09dc3 100644 --- a/tests/ATOM/regtest-1/Tl.inp +++ b/tests/ATOM/regtest-1/Tl.inp @@ -1,18 +1,19 @@ &GLOBAL - PROJECT Tl PROGRAM_NAME ATOM + PROJECT Tl &END GLOBAL + &ATOM - ELEMENT Tl ELECTRON_CONFIGURATION [Xe] 4f14 5d10 6s2 6p1 - &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &END METHOD + ELEMENT Tl &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO + BASIS_TYPE GEOMETRICAL_GTO &END AE_BASIS + &METHOD + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Tm.inp b/tests/ATOM/regtest-1/Tm.inp index 4e4d40c61b..8d9b292eeb 100644 --- a/tests/ATOM/regtest-1/Tm.inp +++ b/tests/ATOM/regtest-1/Tm.inp @@ -1,15 +1,16 @@ &GLOBAL - PROJECT Tm PROGRAM_NAME ATOM + PROJECT Tm &END GLOBAL + &ATOM - ELEMENT Tm ELECTRON_CONFIGURATION [Xe] 4f13 6s2 + ELEMENT Tm &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/U.inp b/tests/ATOM/regtest-1/U.inp index 92005f27f2..2fbbc021d7 100644 --- a/tests/ATOM/regtest-1/U.inp +++ b/tests/ATOM/regtest-1/U.inp @@ -1,20 +1,21 @@ &GLOBAL - PROJECT U PROGRAM_NAME ATOM + PROJECT U &END GLOBAL + &ATOM - ELEMENT U ELECTRON_CONFIGURATION [Rn] 5f3 6d1 7s2 - &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PBE0 - &END XC_FUNCTIONAL - &END XC - &END METHOD + ELEMENT U &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO - NUM_GTO 16 14 12 12 - START_INDEX 0 0 2 2 + BASIS_TYPE GEOMETRICAL_GTO + NUM_GTO 16 14 12 12 + START_INDEX 0 0 2 2 &END AE_BASIS + &METHOD + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL + &END XC + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/V.inp b/tests/ATOM/regtest-1/V.inp index 81a3ac92a2..b79df5ce9f 100644 --- a/tests/ATOM/regtest-1/V.inp +++ b/tests/ATOM/regtest-1/V.inp @@ -1,18 +1,19 @@ &GLOBAL - PROJECT V PROGRAM_NAME ATOM + PROJECT V &END GLOBAL + &ATOM - ELEMENT V ELECTRON_CONFIGURATION [Ar] 3d3 4s2 - &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &END METHOD + ELEMENT V &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO + BASIS_TYPE GEOMETRICAL_GTO &END AE_BASIS + &METHOD + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/W.inp b/tests/ATOM/regtest-1/W.inp index 886b4b183e..82f063729b 100644 --- a/tests/ATOM/regtest-1/W.inp +++ b/tests/ATOM/regtest-1/W.inp @@ -1,15 +1,16 @@ &GLOBAL - PROJECT W PROGRAM_NAME ATOM + PROJECT W &END GLOBAL + &ATOM - ELEMENT W ELECTRON_CONFIGURATION [Xe] 4f14 5d4 6s2 + ELEMENT W &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Xe.inp b/tests/ATOM/regtest-1/Xe.inp index 9aa1638a1f..43291f1c37 100644 --- a/tests/ATOM/regtest-1/Xe.inp +++ b/tests/ATOM/regtest-1/Xe.inp @@ -1,16 +1,17 @@ &GLOBAL - PROJECT Xe PROGRAM_NAME ATOM + PROJECT Xe &END GLOBAL + &ATOM - ELEMENT Xe ELECTRON_CONFIGURATION [Xe] + ELEMENT Xe MAX_ANGULAR_MOMENTUM 2 - &METHOD - METHOD_TYPE HARTREE-FOCK - &END METHOD &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO - NUM_GTO 10 10 10 + BASIS_TYPE GEOMETRICAL_GTO + NUM_GTO 10 10 10 &END AE_BASIS + &METHOD + METHOD_TYPE HARTREE-FOCK + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Y.inp b/tests/ATOM/regtest-1/Y.inp index ec4ffefc8e..565a283763 100644 --- a/tests/ATOM/regtest-1/Y.inp +++ b/tests/ATOM/regtest-1/Y.inp @@ -1,18 +1,19 @@ &GLOBAL - PROJECT Y PROGRAM_NAME ATOM + PROJECT Y &END GLOBAL + &ATOM - ELEMENT Y ELECTRON_CONFIGURATION [Kr] 4d1 5s2 - &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL BLYP - &END XC_FUNCTIONAL - &END XC - &END METHOD + ELEMENT Y &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO + BASIS_TYPE GEOMETRICAL_GTO &END AE_BASIS + &METHOD + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &END XC + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Yb.inp b/tests/ATOM/regtest-1/Yb.inp index bc497d31ed..e7712c10df 100644 --- a/tests/ATOM/regtest-1/Yb.inp +++ b/tests/ATOM/regtest-1/Yb.inp @@ -1,18 +1,19 @@ &GLOBAL - PROJECT Yb PROGRAM_NAME ATOM + PROJECT Yb &END GLOBAL + &ATOM - ELEMENT Yb ELECTRON_CONFIGURATION [Xe] 4f14 6s2 - &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL BLYP - &END XC_FUNCTIONAL - &END XC - &END METHOD + ELEMENT Yb &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO + BASIS_TYPE GEOMETRICAL_GTO &END AE_BASIS + &METHOD + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &END XC + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Zn.inp b/tests/ATOM/regtest-1/Zn.inp index 7378cf8715..7e593b6d8f 100644 --- a/tests/ATOM/regtest-1/Zn.inp +++ b/tests/ATOM/regtest-1/Zn.inp @@ -1,19 +1,20 @@ &GLOBAL - PROJECT Zn PROGRAM_NAME ATOM + PROJECT Zn &END GLOBAL + &ATOM - ELEMENT Zn ELECTRON_CONFIGURATION [Ar] 3d10 4s2 + ELEMENT Zn MAX_ANGULAR_MOMENTUM 2 - &METHOD - METHOD_TYPE HARTREE-FOCK - &END METHOD &AE_BASIS - BASIS_TYPE GAUSSIAN - NUM_GTO 8 6 4 - S_EXPONENTS 0.2 0.5 1.25 4.0 12.0 40.0 100. 500. - P_EXPONENTS 0.2 0.6 1.80 5.4 16.0 50.0 - D_EXPONENTS 0.5 1.5 4.5 12.0 + BASIS_TYPE GAUSSIAN + D_EXPONENTS 0.5 1.5 4.5 12.0 + NUM_GTO 8 6 4 + P_EXPONENTS 0.2 0.6 1.80 5.4 16.0 50.0 + S_EXPONENTS 0.2 0.5 1.25 4.0 12.0 40.0 100. 500. &END AE_BASIS + &METHOD + METHOD_TYPE HARTREE-FOCK + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-1/Zr.inp b/tests/ATOM/regtest-1/Zr.inp index 90fc405107..3fc46e2850 100644 --- a/tests/ATOM/regtest-1/Zr.inp +++ b/tests/ATOM/regtest-1/Zr.inp @@ -1,15 +1,16 @@ &GLOBAL - PROJECT Zr PROGRAM_NAME ATOM + PROJECT Zr &END GLOBAL + &ATOM + ELECTRON_CONFIGURATION [Kr] 4d2 5s2 ELEMENT Zr - ELECTRON_CONFIGURATION [Kr] 4d2 5s2 &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-2/C.inp b/tests/ATOM/regtest-2/C.inp index 3a45e84519..ca22efb5bd 100644 --- a/tests/ATOM/regtest-2/C.inp +++ b/tests/ATOM/regtest-2/C.inp @@ -1,19 +1,20 @@ &GLOBAL - PROJECT C PROGRAM_NAME ATOM + PROJECT C &END GLOBAL + &ATOM + ELECTRON_CONFIGURATION 1s2 2s2 2p2 ELEMENT C - ELECTRON_CONFIGURATION 1s2 2s2 2p2 &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL BLYP - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &END XC &END METHOD &POTENTIAL - CONFINEMENT_TYPE BARRIER - CONFINEMENT 200. 4.0 8.0 + CONFINEMENT 200. 4.0 8.0 + CONFINEMENT_TYPE BARRIER &END POTENTIAL &END ATOM diff --git a/tests/ATOM/regtest-2/C_ADMM.inp b/tests/ATOM/regtest-2/C_ADMM.inp index 6f5446997e..e196058bc2 100644 --- a/tests/ATOM/regtest-2/C_ADMM.inp +++ b/tests/ATOM/regtest-2/C_ADMM.inp @@ -1,41 +1,35 @@ &GLOBAL PROGRAM_NAME ATOM &END GLOBAL + &ATOM - ELEMENT C - - RUN_TYPE ENERGY - ELECTRON_CONFIGURATION [He] 2s2 2p2 + ELEMENT C MAX_ANGULAR_MOMENTUM 1 - + RUN_TYPE ENERGY + &AE_BASIS + BASIS_SET aug-cc-pVTZ + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + BASIS_TYPE CONTRACTED_GTO + &END AE_BASIS &METHOD - METHOD_TYPE KOHN-SHAM - RELATIVISTIC DKH(3) - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + RELATIVISTIC DKH(3) + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC &END METHOD - &OPTIMIZATION EPS_SCF 1.e-8 - &END - + &END OPTIMIZATION &PRINT - &ADMM - &ADMM_BASIS - BASIS_SET_FILE_NAME EMSL_BASIS_SETS - BASIS_TYPE CONTRACTED_GTO - BASIS_SET 3-21Gx - &END ADMM_BASIS - &END ADMM + &ADMM + &ADMM_BASIS + BASIS_SET 3-21Gx + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + BASIS_TYPE CONTRACTED_GTO + &END ADMM_BASIS + &END ADMM &END PRINT - - &AE_BASIS - BASIS_SET_FILE_NAME EMSL_BASIS_SETS - BASIS_TYPE CONTRACTED_GTO - BASIS_SET aug-cc-pVTZ - &END AE_BASIS - &END ATOM diff --git a/tests/ATOM/regtest-2/C_tpss.inp b/tests/ATOM/regtest-2/C_tpss.inp index 04675bc35e..bd14fcdc92 100644 --- a/tests/ATOM/regtest-2/C_tpss.inp +++ b/tests/ATOM/regtest-2/C_tpss.inp @@ -1,19 +1,20 @@ &GLOBAL - PROJECT C PROGRAM_NAME ATOM + PROJECT C &END GLOBAL + &ATOM + ELECTRON_CONFIGURATION 1s2 2s2 2p2 ELEMENT C - ELECTRON_CONFIGURATION 1s2 2s2 2p2 &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL TPSS - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL TPSS + &END XC_FUNCTIONAL + &END XC &END METHOD &POTENTIAL - CONFINEMENT_TYPE BARRIER - CONFINEMENT 200. 4.0 8.0 + CONFINEMENT 200. 4.0 8.0 + CONFINEMENT_TYPE BARRIER &END POTENTIAL &END ATOM diff --git a/tests/ATOM/regtest-2/F_1.inp b/tests/ATOM/regtest-2/F_1.inp index cda943c807..267a656752 100644 --- a/tests/ATOM/regtest-2/F_1.inp +++ b/tests/ATOM/regtest-2/F_1.inp @@ -1,28 +1,29 @@ &GLOBAL - PROJECT F_1 PROGRAM_NAME ATOM + PROJECT F_1 &END GLOBAL + &ATOM - ELEMENT F - ELECTRON_CONFIGURATION (2) CORE 2s2 2p5 CORE [He] + ELECTRON_CONFIGURATION (2) CORE 2s2 2p5 + ELEMENT F &METHOD - METHOD_TYPE UKS - &XC - &XC_FUNCTIONAL - &BECKE88 - &END BECKE88 - &LYP - &END LYP - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE UKS + &XC + &XC_FUNCTIONAL + &BECKE88 + &END BECKE88 + &LYP + &END LYP + &END XC_FUNCTIONAL + &END XC &END METHOD &POTENTIAL - PSEUDO_TYPE GTH POTENTIAL_NAME GTH-PADE-q7 + PSEUDO_TYPE GTH &END POTENTIAL &PP_BASIS - BASIS_TYPE CONTRACTED_GTO - BASIS_SET DZVP-GTH-PADE + BASIS_SET DZVP-GTH-PADE + BASIS_TYPE CONTRACTED_GTO &END PP_BASIS &END ATOM diff --git a/tests/ATOM/regtest-2/F_2.inp b/tests/ATOM/regtest-2/F_2.inp index 0027aa7168..2446798491 100644 --- a/tests/ATOM/regtest-2/F_2.inp +++ b/tests/ATOM/regtest-2/F_2.inp @@ -1,28 +1,29 @@ &GLOBAL - PROJECT F_2 PROGRAM_NAME ATOM + PROJECT F_2 &END GLOBAL + &ATOM - ELEMENT F - ELECTRON_CONFIGURATION (LS) CORE 2s2 2p5 CORE [He] + ELECTRON_CONFIGURATION (LS) CORE 2s2 2p5 + ELEMENT F &METHOD - METHOD_TYPE UKS - &XC - &XC_FUNCTIONAL - &BECKE88 - &END BECKE88 - &LYP - &END LYP - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE UKS + &XC + &XC_FUNCTIONAL + &BECKE88 + &END BECKE88 + &LYP + &END LYP + &END XC_FUNCTIONAL + &END XC &END METHOD &POTENTIAL - PSEUDO_TYPE GTH POTENTIAL_NAME GTH-PADE-q7 + PSEUDO_TYPE GTH &END POTENTIAL &PP_BASIS - BASIS_TYPE CONTRACTED_GTO - BASIS_SET DZVP-GTH-PADE + BASIS_SET DZVP-GTH-PADE + BASIS_TYPE CONTRACTED_GTO &END PP_BASIS &END ATOM diff --git a/tests/ATOM/regtest-2/F_3.inp b/tests/ATOM/regtest-2/F_3.inp index 7a7c34493a..a192682af2 100644 --- a/tests/ATOM/regtest-2/F_3.inp +++ b/tests/ATOM/regtest-2/F_3.inp @@ -1,28 +1,29 @@ &GLOBAL - PROJECT F_3 PROGRAM_NAME ATOM + PROJECT F_3 &END GLOBAL + &ATOM - ELEMENT F - ELECTRON_CONFIGURATION (HS) CORE 2s2 2p5 CORE [He] + ELECTRON_CONFIGURATION (HS) CORE 2s2 2p5 + ELEMENT F &METHOD - METHOD_TYPE UKS - &XC - &XC_FUNCTIONAL - &BECKE88 - &END BECKE88 - &LYP - &END LYP - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE UKS + &XC + &XC_FUNCTIONAL + &BECKE88 + &END BECKE88 + &LYP + &END LYP + &END XC_FUNCTIONAL + &END XC &END METHOD &POTENTIAL - PSEUDO_TYPE GTH POTENTIAL_NAME GTH-PADE-q7 + PSEUDO_TYPE GTH &END POTENTIAL &PP_BASIS - BASIS_TYPE CONTRACTED_GTO - BASIS_SET DZVP-GTH-PADE + BASIS_SET DZVP-GTH-PADE + BASIS_TYPE CONTRACTED_GTO &END PP_BASIS &END ATOM diff --git a/tests/ATOM/regtest-2/F_4.inp b/tests/ATOM/regtest-2/F_4.inp index b154e31f85..58f9d428e8 100644 --- a/tests/ATOM/regtest-2/F_4.inp +++ b/tests/ATOM/regtest-2/F_4.inp @@ -1,28 +1,29 @@ &GLOBAL - PROJECT F_4 PROGRAM_NAME ATOM + PROJECT F_4 &END GLOBAL + &ATOM - ELEMENT F - ELECTRON_CONFIGURATION (3) CORE 2s2 2p4 CORE [He] + ELECTRON_CONFIGURATION (3) CORE 2s2 2p4 + ELEMENT F &METHOD - METHOD_TYPE UKS - &XC - &XC_FUNCTIONAL - &BECKE88 - &END BECKE88 - &LYP - &END LYP - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE UKS + &XC + &XC_FUNCTIONAL + &BECKE88 + &END BECKE88 + &LYP + &END LYP + &END XC_FUNCTIONAL + &END XC &END METHOD &POTENTIAL - PSEUDO_TYPE GTH POTENTIAL_NAME GTH-PADE-q7 + PSEUDO_TYPE GTH &END POTENTIAL &PP_BASIS - BASIS_TYPE CONTRACTED_GTO - BASIS_SET DZVP-GTH-PADE + BASIS_SET DZVP-GTH-PADE + BASIS_TYPE CONTRACTED_GTO &END PP_BASIS &END ATOM diff --git a/tests/ATOM/regtest-2/F_5.inp b/tests/ATOM/regtest-2/F_5.inp index 1726d43dd3..3fd1297b47 100644 --- a/tests/ATOM/regtest-2/F_5.inp +++ b/tests/ATOM/regtest-2/F_5.inp @@ -1,28 +1,29 @@ &GLOBAL - PROJECT F_5 PROGRAM_NAME ATOM + PROJECT F_5 &END GLOBAL + &ATOM - ELEMENT F - ELECTRON_CONFIGURATION (1) CORE 2s2 2p4 CORE [He] + ELECTRON_CONFIGURATION (1) CORE 2s2 2p4 + ELEMENT F &METHOD - METHOD_TYPE UKS - &XC - &XC_FUNCTIONAL - &BECKE88 - &END BECKE88 - &LYP - &END LYP - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE UKS + &XC + &XC_FUNCTIONAL + &BECKE88 + &END BECKE88 + &LYP + &END LYP + &END XC_FUNCTIONAL + &END XC &END METHOD &POTENTIAL - PSEUDO_TYPE GTH POTENTIAL_NAME GTH-PADE-q7 + PSEUDO_TYPE GTH &END POTENTIAL &PP_BASIS - BASIS_TYPE CONTRACTED_GTO - BASIS_SET DZVP-GTH-PADE + BASIS_SET DZVP-GTH-PADE + BASIS_TYPE CONTRACTED_GTO &END PP_BASIS &END ATOM diff --git a/tests/ATOM/regtest-2/H.inp b/tests/ATOM/regtest-2/H.inp index e9ec1996e5..ddf1f9f6c3 100644 --- a/tests/ATOM/regtest-2/H.inp +++ b/tests/ATOM/regtest-2/H.inp @@ -1,11 +1,12 @@ &GLOBAL - PROJECT H PROGRAM_NAME ATOM + PROJECT H &END GLOBAL + &ATOM + ELECTRON_CONFIGURATION (2) 1s1 ELEMENT H - ELECTRON_CONFIGURATION (2) 1s1 &METHOD - METHOD_TYPE UHF + METHOD_TYPE UHF &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-2/He_1.inp b/tests/ATOM/regtest-2/He_1.inp index 43f4bb6d0b..96e5ad0864 100644 --- a/tests/ATOM/regtest-2/He_1.inp +++ b/tests/ATOM/regtest-2/He_1.inp @@ -1,17 +1,18 @@ &GLOBAL - PROJECT He_1 PROGRAM_NAME ATOM + PROJECT He_1 &END GLOBAL + &ATOM ATOMIC_NUMBER 2 - ELECTRON_CONFIGURATION (HS) 1s1 2s1 COULOMB_INTEGRALS ANALYTIC + ELECTRON_CONFIGURATION (HS) 1s1 2s1 EXCHANGE_INTEGRALS ANALYTIC - &METHOD - METHOD_TYPE UHF - &END METHOD &AE_BASIS - BASIS_TYPE CONTRACTED_GTO - BASIS_SET 6-31G* + BASIS_SET 6-31G* + BASIS_TYPE CONTRACTED_GTO &END AE_BASIS + &METHOD + METHOD_TYPE UHF + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-2/He_2.inp b/tests/ATOM/regtest-2/He_2.inp index b00b5104fe..b3eaf88529 100644 --- a/tests/ATOM/regtest-2/He_2.inp +++ b/tests/ATOM/regtest-2/He_2.inp @@ -1,21 +1,22 @@ &GLOBAL - PROJECT He_2 PROGRAM_NAME ATOM + PROJECT He_2 &END GLOBAL + &ATOM ATOMIC_NUMBER 2 - ELECTRON_CONFIGURATION (HS) 1s1 2s1 COULOMB_INTEGRALS ANALYTIC + ELECTRON_CONFIGURATION (HS) 1s1 2s1 EXCHANGE_INTEGRALS ANALYTIC - &METHOD - METHOD_TYPE UKS - &XC - &XC_FUNCTIONAL PADE - &END - &END - &END METHOD &AE_BASIS - BASIS_TYPE CONTRACTED_GTO - BASIS_SET 6-31G* + BASIS_SET 6-31G* + BASIS_TYPE CONTRACTED_GTO &END AE_BASIS + &METHOD + METHOD_TYPE UKS + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-2/He_3.inp b/tests/ATOM/regtest-2/He_3.inp index d35725155f..9f8ab5076f 100644 --- a/tests/ATOM/regtest-2/He_3.inp +++ b/tests/ATOM/regtest-2/He_3.inp @@ -1,21 +1,22 @@ &GLOBAL - PROJECT He_3 PROGRAM_NAME ATOM + PROJECT He_3 &END GLOBAL + &ATOM ATOMIC_NUMBER 2 - ELECTRON_CONFIGURATION (HS) 1s1 2s1 COULOMB_INTEGRALS ANALYTIC + ELECTRON_CONFIGURATION (HS) 1s1 2s1 EXCHANGE_INTEGRALS ANALYTIC - &METHOD - METHOD_TYPE UKS - &XC - &XC_FUNCTIONAL PBE - &END - &END - &END METHOD &AE_BASIS - BASIS_TYPE CONTRACTED_GTO - BASIS_SET 6-31G* + BASIS_SET 6-31G* + BASIS_TYPE CONTRACTED_GTO &END AE_BASIS + &METHOD + METHOD_TYPE UKS + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-2/He_5.inp b/tests/ATOM/regtest-2/He_5.inp index fa3304c274..36f11924fd 100644 --- a/tests/ATOM/regtest-2/He_5.inp +++ b/tests/ATOM/regtest-2/He_5.inp @@ -1,21 +1,22 @@ &GLOBAL - PROJECT He_5 PROGRAM_NAME ATOM + PROJECT He_5 &END GLOBAL + &ATOM ATOMIC_NUMBER 2 - ELECTRON_CONFIGURATION (HS) 1s1 2s1 COULOMB_INTEGRALS ANALYTIC + ELECTRON_CONFIGURATION (HS) 1s1 2s1 EXCHANGE_INTEGRALS ANALYTIC - &METHOD - METHOD_TYPE UKS - &XC - &XC_FUNCTIONAL B3LYP - &END - &END - &END METHOD &AE_BASIS - BASIS_TYPE CONTRACTED_GTO - BASIS_SET 6-31G* + BASIS_SET 6-31G* + BASIS_TYPE CONTRACTED_GTO &END AE_BASIS + &METHOD + METHOD_TYPE UKS + &XC + &XC_FUNCTIONAL B3LYP + &END XC_FUNCTIONAL + &END XC + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-2/Hg.inp b/tests/ATOM/regtest-2/Hg.inp index 624f67b563..d5f7039113 100644 --- a/tests/ATOM/regtest-2/Hg.inp +++ b/tests/ATOM/regtest-2/Hg.inp @@ -1,12 +1,13 @@ &GLOBAL - PROJECT Hg PROGRAM_NAME ATOM + PROJECT Hg &END GLOBAL + &ATOM - ELEMENT Hg ELECTRON_CONFIGURATION [Xe] 4f14 5d10 6s2 + ELEMENT Hg &METHOD - METHOD_TYPE Hartree-Fock - RELATIVISTIC scZORA(MP) + METHOD_TYPE Hartree-Fock + RELATIVISTIC scZORA(MP) &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-2/Ru.inp b/tests/ATOM/regtest-2/Ru.inp index ea4f794797..c50228fc96 100644 --- a/tests/ATOM/regtest-2/Ru.inp +++ b/tests/ATOM/regtest-2/Ru.inp @@ -1,50 +1,51 @@ &GLOBAL - PROJECT Ru PROGRAM_NAME ATOM + PROJECT Ru &END GLOBAL + &ATOM - ELEMENT Ru - RUN_TYPE BASIS_OPTIMIZATION - ELECTRON_CONFIGURATION CORE 4d7 5s1 CORE [Kr] + ELECTRON_CONFIGURATION CORE 4d7 5s1 + ELEMENT Ru MAX_ANGULAR_MOMENTUM 2 + RUN_TYPE BASIS_OPTIMIZATION &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL - &PBE - &END - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL + &PBE + &END PBE + &END XC_FUNCTIONAL + &END XC &END METHOD &OPTIMIZATION EPS_SCF 1.e-8 - &END - &PP_BASIS - NUM_GTO 6 6 6 - S_EXPONENTS 3.73260507 1.83419039 0.80906390 0.34515101 0.13836655 0.04967010 - P_EXPONENTS 3.73260507 1.83419039 0.80906390 0.34515101 0.13836655 0.04967010 - D_EXPONENTS 3.73260507 1.83419039 0.80906390 0.34515101 0.13836655 0.04967010 - EPS_EIGENVALUE 1.E-14 - &END PP_BASIS + &END OPTIMIZATION &POTENTIAL + CONFINEMENT 0.5 22.32 2.0 + CONFINEMENT_TYPE POLYNOM PSEUDO_TYPE GTH >H_POTENTIAL - 1 0 7 - 0.61211332 1 5.04489332 - 3 - 0.64215040 2 4.62556355 -1.80334903 - 2.32811359 - 0.67936654 2 3.23395238 -2.42101064 - 2.86457842 - 0.38059720 2 -15.53165455 13.58045054 - -15.39878349 - &END - CONFINEMENT_TYPE POLYNOM - CONFINEMENT 0.5 22.32 2.0 + 1 0 7 + 0.61211332 1 5.04489332 + 3 + 0.64215040 2 4.62556355 -1.80334903 + 2.32811359 + 0.67936654 2 3.23395238 -2.42101064 + 2.86457842 + 0.38059720 2 -15.53165455 13.58045054 + -15.39878349 + &END GTH_POTENTIAL &END POTENTIAL &POWELL - ACCURACY 1.e-8 - STEP_SIZE 1.0 - &END + ACCURACY 1.e-8 + STEP_SIZE 1.0 + &END POWELL + &PP_BASIS + D_EXPONENTS 3.73260507 1.83419039 0.80906390 0.34515101 0.13836655 0.04967010 + EPS_EIGENVALUE 1.E-14 + NUM_GTO 6 6 6 + P_EXPONENTS 3.73260507 1.83419039 0.80906390 0.34515101 0.13836655 0.04967010 + S_EXPONENTS 3.73260507 1.83419039 0.80906390 0.34515101 0.13836655 0.04967010 + &END PP_BASIS &END ATOM diff --git a/tests/ATOM/regtest-2/Ru_basis.inp b/tests/ATOM/regtest-2/Ru_basis.inp index ed1623e2c3..8e0b1472ba 100644 --- a/tests/ATOM/regtest-2/Ru_basis.inp +++ b/tests/ATOM/regtest-2/Ru_basis.inp @@ -1,51 +1,52 @@ &GLOBAL - PROJECT Ru_basis PROGRAM_NAME ATOM + PROJECT Ru_basis &END GLOBAL + &ATOM - ELEMENT Ru - RUN_TYPE ENERGY - ELECTRON_CONFIGURATION CORE 4d7 5s1 CORE [Kr] + ELECTRON_CONFIGURATION CORE 4d7 5s1 + ELEMENT Ru MAX_ANGULAR_MOMENTUM 2 + RUN_TYPE ENERGY &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL - &PBE - &END - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL + &PBE + &END PBE + &END XC_FUNCTIONAL + &END XC &END METHOD &OPTIMIZATION EPS_SCF 1.e-8 - &END - &PRINT - &RESPONSE_BASIS - DERIVATIVES 1 - &END - &END - &PP_BASIS - NUM_GTO 6 6 6 - S_EXPONENTS 3.73260507 1.83419039 0.80906390 0.34515101 0.13836655 0.04967010 - P_EXPONENTS 3.73260507 1.83419039 0.80906390 0.34515101 0.13836655 0.04967010 - D_EXPONENTS 3.73260507 1.83419039 0.80906390 0.34515101 0.13836655 0.04967010 - EPS_EIGENVALUE 1.E-14 - &END PP_BASIS + &END OPTIMIZATION &POTENTIAL + CONFINEMENT 0.5 22.32 2.0 + CONFINEMENT_TYPE POLYNOM PSEUDO_TYPE GTH >H_POTENTIAL - 1 0 7 - 0.61211332 1 5.04489332 - 3 - 0.64215040 2 4.62556355 -1.80334903 - 2.32811359 - 0.67936654 2 3.23395238 -2.42101064 - 2.86457842 - 0.38059720 2 -15.53165455 13.58045054 - -15.39878349 - &END - CONFINEMENT_TYPE POLYNOM - CONFINEMENT 0.5 22.32 2.0 + 1 0 7 + 0.61211332 1 5.04489332 + 3 + 0.64215040 2 4.62556355 -1.80334903 + 2.32811359 + 0.67936654 2 3.23395238 -2.42101064 + 2.86457842 + 0.38059720 2 -15.53165455 13.58045054 + -15.39878349 + &END GTH_POTENTIAL &END POTENTIAL + &PP_BASIS + D_EXPONENTS 3.73260507 1.83419039 0.80906390 0.34515101 0.13836655 0.04967010 + EPS_EIGENVALUE 1.E-14 + NUM_GTO 6 6 6 + P_EXPONENTS 3.73260507 1.83419039 0.80906390 0.34515101 0.13836655 0.04967010 + S_EXPONENTS 3.73260507 1.83419039 0.80906390 0.34515101 0.13836655 0.04967010 + &END PP_BASIS + &PRINT + &RESPONSE_BASIS + DERIVATIVES 1 + &END RESPONSE_BASIS + &END PRINT &END ATOM diff --git a/tests/ATOM/regtest-2/Ru_conf.inp b/tests/ATOM/regtest-2/Ru_conf.inp index 647c9a931f..4ddfb3b6a8 100644 --- a/tests/ATOM/regtest-2/Ru_conf.inp +++ b/tests/ATOM/regtest-2/Ru_conf.inp @@ -1,50 +1,51 @@ &GLOBAL - PROJECT Ru PROGRAM_NAME ATOM + PROJECT Ru &END GLOBAL + &ATOM - ELEMENT Ru - RUN_TYPE BASIS_OPTIMIZATION - ELECTRON_CONFIGURATION CORE 4d7 5s1 CORE [Kr] + ELECTRON_CONFIGURATION CORE 4d7 5s1 + ELEMENT Ru MAX_ANGULAR_MOMENTUM 2 + RUN_TYPE BASIS_OPTIMIZATION &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL - &PBE - &END - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL + &PBE + &END PBE + &END XC_FUNCTIONAL + &END XC &END METHOD &OPTIMIZATION EPS_SCF 1.e-8 - &END - &PP_BASIS - NUM_GTO 6 6 6 - S_EXPONENTS 3.73260507 1.83419039 0.80906390 0.34515101 0.13836655 0.04967010 - P_EXPONENTS 3.73260507 1.83419039 0.80906390 0.34515101 0.13836655 0.04967010 - D_EXPONENTS 3.73260507 1.83419039 0.80906390 0.34515101 0.13836655 0.04967010 - EPS_EIGENVALUE 1.E-14 - &END PP_BASIS + &END OPTIMIZATION &POTENTIAL + CONFINEMENT 0.5 20.00 4.5 + CONFINEMENT_TYPE POLYNOM PSEUDO_TYPE GTH >H_POTENTIAL - 1 0 7 - 0.61211332 1 5.04489332 - 3 - 0.64215040 2 4.62556355 -1.80334903 - 2.32811359 - 0.67936654 2 3.23395238 -2.42101064 - 2.86457842 - 0.38059720 2 -15.53165455 13.58045054 - -15.39878349 - &END - CONFINEMENT_TYPE POLYNOM - CONFINEMENT 0.5 20.00 4.5 + 1 0 7 + 0.61211332 1 5.04489332 + 3 + 0.64215040 2 4.62556355 -1.80334903 + 2.32811359 + 0.67936654 2 3.23395238 -2.42101064 + 2.86457842 + 0.38059720 2 -15.53165455 13.58045054 + -15.39878349 + &END GTH_POTENTIAL &END POTENTIAL &POWELL - ACCURACY 1.e-8 - STEP_SIZE 1.0 - &END + ACCURACY 1.e-8 + STEP_SIZE 1.0 + &END POWELL + &PP_BASIS + D_EXPONENTS 3.73260507 1.83419039 0.80906390 0.34515101 0.13836655 0.04967010 + EPS_EIGENVALUE 1.E-14 + NUM_GTO 6 6 6 + P_EXPONENTS 3.73260507 1.83419039 0.80906390 0.34515101 0.13836655 0.04967010 + S_EXPONENTS 3.73260507 1.83419039 0.80906390 0.34515101 0.13836655 0.04967010 + &END PP_BASIS &END ATOM diff --git a/tests/ATOM/regtest-2/U.inp b/tests/ATOM/regtest-2/U.inp index 796e5d0bc3..7c34017c26 100644 --- a/tests/ATOM/regtest-2/U.inp +++ b/tests/ATOM/regtest-2/U.inp @@ -1,20 +1,21 @@ &GLOBAL - PROJECT U PROGRAM_NAME ATOM + PROJECT U &END GLOBAL + &ATOM - ELEMENT U ELECTRON_CONFIGURATION (HS) [Rn] 5f3 6d1 7s2 - &METHOD - METHOD_TYPE UKS - &XC - &XC_FUNCTIONAL PBE0 - &END XC_FUNCTIONAL - &END XC - &END METHOD + ELEMENT U &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO - NUM_GTO 16 14 12 12 - START_INDEX 0 0 2 2 + BASIS_TYPE GEOMETRICAL_GTO + NUM_GTO 16 14 12 12 + START_INDEX 0 0 2 2 &END AE_BASIS + &METHOD + METHOD_TYPE UKS + &XC + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL + &END XC + &END METHOD &END ATOM diff --git a/tests/ATOM/regtest-2/atom_1.inp b/tests/ATOM/regtest-2/atom_1.inp index 7f1951ac96..412dcd685c 100644 --- a/tests/ATOM/regtest-2/atom_1.inp +++ b/tests/ATOM/regtest-2/atom_1.inp @@ -1,25 +1,24 @@ &GLOBAL - PROJECT H PROGRAM_NAME ATOM + PROJECT H &END GLOBAL + &ATOM ATOMIC_NUMBER 1 - ELECTRON_CONFIGURATION CORE 1s1 - CORE none - - MAX_ANGULAR_MOMENTUM 1 CALCULATE_STATES 2 2 + CORE none + ELECTRON_CONFIGURATION CORE 1s1 + MAX_ANGULAR_MOMENTUM 1 &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL BLYP - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &END XC &END METHOD &POTENTIAL - PSEUDO_TYPE GTH POTENTIAL_FILE_NAME DUMMY_POTENTIAL POTENTIAL_NAME GTH-pot1 + PSEUDO_TYPE GTH &END POTENTIAL &END ATOM - diff --git a/tests/ATOM/regtest-2/atom_2.inp b/tests/ATOM/regtest-2/atom_2.inp index 33dc5d256f..ad98881c46 100644 --- a/tests/ATOM/regtest-2/atom_2.inp +++ b/tests/ATOM/regtest-2/atom_2.inp @@ -1,25 +1,24 @@ &GLOBAL - PROJECT H PROGRAM_NAME ATOM + PROJECT H &END GLOBAL + &ATOM ATOMIC_NUMBER 1 - ELECTRON_CONFIGURATION CORE 1s1 - CORE none - - MAX_ANGULAR_MOMENTUM 1 CALCULATE_STATES 2 2 + CORE none + ELECTRON_CONFIGURATION CORE 1s1 + MAX_ANGULAR_MOMENTUM 1 &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL BLYP - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &END XC &END METHOD &POTENTIAL - PSEUDO_TYPE GTH POTENTIAL_FILE_NAME DUMMY_POTENTIAL POTENTIAL_NAME GTH-pot2 + PSEUDO_TYPE GTH &END POTENTIAL &END ATOM - diff --git a/tests/ATOM/regtest-2/atom_3.inp b/tests/ATOM/regtest-2/atom_3.inp index 3eaf1a4de7..457a17eb60 100644 --- a/tests/ATOM/regtest-2/atom_3.inp +++ b/tests/ATOM/regtest-2/atom_3.inp @@ -1,25 +1,24 @@ &GLOBAL - PROJECT H PROGRAM_NAME ATOM + PROJECT H &END GLOBAL + &ATOM ATOMIC_NUMBER 1 - ELECTRON_CONFIGURATION CORE 1s1 - CORE none - - MAX_ANGULAR_MOMENTUM 1 CALCULATE_STATES 2 2 + CORE none + ELECTRON_CONFIGURATION CORE 1s1 + MAX_ANGULAR_MOMENTUM 1 &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL BLYP - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &END XC &END METHOD &POTENTIAL - PSEUDO_TYPE GTH POTENTIAL_FILE_NAME DUMMY_POTENTIAL POTENTIAL_NAME GTH-pot3 + PSEUDO_TYPE GTH &END POTENTIAL &END ATOM - diff --git a/tests/ATOM/regtest-2/atom_4.inp b/tests/ATOM/regtest-2/atom_4.inp index a0ed604085..b1189dfdde 100644 --- a/tests/ATOM/regtest-2/atom_4.inp +++ b/tests/ATOM/regtest-2/atom_4.inp @@ -1,25 +1,24 @@ &GLOBAL - PROJECT H PROGRAM_NAME ATOM + PROJECT H &END GLOBAL + &ATOM ATOMIC_NUMBER 1 - ELECTRON_CONFIGURATION CORE 1s1 - CORE none - - MAX_ANGULAR_MOMENTUM 1 CALCULATE_STATES 2 2 + CORE none + ELECTRON_CONFIGURATION CORE 1s1 + MAX_ANGULAR_MOMENTUM 1 &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL BLYP - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &END XC &END METHOD &POTENTIAL - PSEUDO_TYPE GTH POTENTIAL_FILE_NAME DUMMY_POTENTIAL POTENTIAL_NAME GTH-pot4 + PSEUDO_TYPE GTH &END POTENTIAL &END ATOM - diff --git a/tests/ATOM/regtest-2/atom_5.inp b/tests/ATOM/regtest-2/atom_5.inp index e87d97b415..8e998ea2b4 100644 --- a/tests/ATOM/regtest-2/atom_5.inp +++ b/tests/ATOM/regtest-2/atom_5.inp @@ -1,25 +1,24 @@ &GLOBAL - PROJECT H PROGRAM_NAME ATOM + PROJECT H &END GLOBAL + &ATOM ATOMIC_NUMBER 1 - ELECTRON_CONFIGURATION CORE 1s1 - CORE none - - MAX_ANGULAR_MOMENTUM 1 CALCULATE_STATES 2 2 + CORE none + ELECTRON_CONFIGURATION CORE 1s1 + MAX_ANGULAR_MOMENTUM 1 &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL BLYP - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &END XC &END METHOD &POTENTIAL - PSEUDO_TYPE GTH POTENTIAL_FILE_NAME DUMMY_POTENTIAL POTENTIAL_NAME GTH-pot5 + PSEUDO_TYPE GTH &END POTENTIAL &END ATOM - diff --git a/tests/ATOM/regtest-2/atom_c1.inp b/tests/ATOM/regtest-2/atom_c1.inp index 099acbd4d5..2cc5f93013 100644 --- a/tests/ATOM/regtest-2/atom_c1.inp +++ b/tests/ATOM/regtest-2/atom_c1.inp @@ -1,30 +1,29 @@ &GLOBAL - PROJECT H PROGRAM_NAME ATOM + PROJECT H &END GLOBAL + &ATOM ATOMIC_NUMBER 1 - ELECTRON_CONFIGURATION CORE 1s1 - CORE none - - MAX_ANGULAR_MOMENTUM 1 CALCULATE_STATES 2 2 + CORE none + ELECTRON_CONFIGURATION CORE 1s1 + MAX_ANGULAR_MOMENTUM 1 &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL BLYP - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &END XC &END METHOD &POTENTIAL - PSEUDO_TYPE GTH POTENTIAL_FILE_NAME DUMMY_POTENTIAL POTENTIAL_NAME GTH-pot1 + PSEUDO_TYPE GTH &END POTENTIAL &PP_BASIS - BASIS_TYPE CONTRACTED_GTO - BASIS_SET_FILE_NAME DUMMY_BASIS - BASIS_SET QZV2P-GTH + BASIS_SET QZV2P-GTH + BASIS_SET_FILE_NAME DUMMY_BASIS + BASIS_TYPE CONTRACTED_GTO &END PP_BASIS &END ATOM - diff --git a/tests/ATOM/regtest-2/atom_c2.inp b/tests/ATOM/regtest-2/atom_c2.inp index 30accb1f75..d9fc1fd9c8 100644 --- a/tests/ATOM/regtest-2/atom_c2.inp +++ b/tests/ATOM/regtest-2/atom_c2.inp @@ -1,30 +1,29 @@ &GLOBAL - PROJECT H PROGRAM_NAME ATOM + PROJECT H &END GLOBAL + &ATOM ATOMIC_NUMBER 1 - ELECTRON_CONFIGURATION CORE 1s1 - CORE none - - MAX_ANGULAR_MOMENTUM 1 CALCULATE_STATES 2 2 + CORE none + ELECTRON_CONFIGURATION CORE 1s1 + MAX_ANGULAR_MOMENTUM 1 &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL BLYP - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &END XC &END METHOD &POTENTIAL - PSEUDO_TYPE GTH POTENTIAL_FILE_NAME DUMMY_POTENTIAL POTENTIAL_NAME GTH-pot2 + PSEUDO_TYPE GTH &END POTENTIAL &PP_BASIS - BASIS_TYPE CONTRACTED_GTO - BASIS_SET_FILE_NAME DUMMY_BASIS - BASIS_SET QZV2P-GTH + BASIS_SET QZV2P-GTH + BASIS_SET_FILE_NAME DUMMY_BASIS + BASIS_TYPE CONTRACTED_GTO &END PP_BASIS &END ATOM - diff --git a/tests/ATOM/regtest-2/atom_c3.inp b/tests/ATOM/regtest-2/atom_c3.inp index a21687aa3f..6cc067856e 100644 --- a/tests/ATOM/regtest-2/atom_c3.inp +++ b/tests/ATOM/regtest-2/atom_c3.inp @@ -1,30 +1,29 @@ &GLOBAL - PROJECT H PROGRAM_NAME ATOM + PROJECT H &END GLOBAL + &ATOM ATOMIC_NUMBER 1 - ELECTRON_CONFIGURATION CORE 1s1 - CORE none - - MAX_ANGULAR_MOMENTUM 1 CALCULATE_STATES 2 2 + CORE none + ELECTRON_CONFIGURATION CORE 1s1 + MAX_ANGULAR_MOMENTUM 1 &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL BLYP - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &END XC &END METHOD &POTENTIAL - PSEUDO_TYPE GTH POTENTIAL_FILE_NAME DUMMY_POTENTIAL POTENTIAL_NAME GTH-pot3 + PSEUDO_TYPE GTH &END POTENTIAL &PP_BASIS - BASIS_TYPE CONTRACTED_GTO - BASIS_SET_FILE_NAME DUMMY_BASIS - BASIS_SET QZV2P-GTH + BASIS_SET QZV2P-GTH + BASIS_SET_FILE_NAME DUMMY_BASIS + BASIS_TYPE CONTRACTED_GTO &END PP_BASIS &END ATOM - diff --git a/tests/ATOM/regtest-2/atom_c4.inp b/tests/ATOM/regtest-2/atom_c4.inp index f721de224e..3e18544ab1 100644 --- a/tests/ATOM/regtest-2/atom_c4.inp +++ b/tests/ATOM/regtest-2/atom_c4.inp @@ -1,30 +1,29 @@ &GLOBAL - PROJECT H PROGRAM_NAME ATOM + PROJECT H &END GLOBAL + &ATOM ATOMIC_NUMBER 1 - ELECTRON_CONFIGURATION CORE 1s1 - CORE none - - MAX_ANGULAR_MOMENTUM 1 CALCULATE_STATES 2 2 + CORE none + ELECTRON_CONFIGURATION CORE 1s1 + MAX_ANGULAR_MOMENTUM 1 &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL BLYP - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &END XC &END METHOD &POTENTIAL - PSEUDO_TYPE GTH POTENTIAL_FILE_NAME DUMMY_POTENTIAL POTENTIAL_NAME GTH-pot4 + PSEUDO_TYPE GTH &END POTENTIAL &PP_BASIS - BASIS_TYPE CONTRACTED_GTO - BASIS_SET_FILE_NAME DUMMY_BASIS - BASIS_SET QZV2P-GTH + BASIS_SET QZV2P-GTH + BASIS_SET_FILE_NAME DUMMY_BASIS + BASIS_TYPE CONTRACTED_GTO &END PP_BASIS &END ATOM - diff --git a/tests/ATOM/regtest-2/atom_c5.inp b/tests/ATOM/regtest-2/atom_c5.inp index b42f5a3fa6..9a001d129a 100644 --- a/tests/ATOM/regtest-2/atom_c5.inp +++ b/tests/ATOM/regtest-2/atom_c5.inp @@ -1,30 +1,29 @@ &GLOBAL - PROJECT H PROGRAM_NAME ATOM + PROJECT H &END GLOBAL + &ATOM ATOMIC_NUMBER 1 - ELECTRON_CONFIGURATION CORE 1s1 - CORE none - - MAX_ANGULAR_MOMENTUM 1 CALCULATE_STATES 2 2 + CORE none + ELECTRON_CONFIGURATION CORE 1s1 + MAX_ANGULAR_MOMENTUM 1 &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL BLYP - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &END XC &END METHOD &POTENTIAL - PSEUDO_TYPE GTH POTENTIAL_FILE_NAME DUMMY_POTENTIAL POTENTIAL_NAME GTH-pot5 + PSEUDO_TYPE GTH &END POTENTIAL &PP_BASIS - BASIS_TYPE CONTRACTED_GTO - BASIS_SET_FILE_NAME DUMMY_BASIS - BASIS_SET QZV2P-GTH + BASIS_SET QZV2P-GTH + BASIS_SET_FILE_NAME DUMMY_BASIS + BASIS_TYPE CONTRACTED_GTO &END PP_BASIS &END ATOM - diff --git a/tests/ATOM/regtest-2/slater_0.inp b/tests/ATOM/regtest-2/slater_0.inp index 2c4ea81d59..d7d157fd31 100644 --- a/tests/ATOM/regtest-2/slater_0.inp +++ b/tests/ATOM/regtest-2/slater_0.inp @@ -1,26 +1,22 @@ &GLOBAL PROGRAM_NAME ATOM &END GLOBAL + &ATOM - ELEMENT He - - RUN_TYPE ENERGY - ELECTRON_CONFIGURATION 1s2 + ELEMENT He MAX_ANGULAR_MOMENTUM 0 - - &METHOD - METHOD_TYPE HARTREE-FOCK - &END METHOD - &OPTIMIZATION - EPS_SCF 1.e-12 - &END - + RUN_TYPE ENERGY &AE_BASIS BASIS_TYPE SLATER NUM_SLATER 1 0 0 0 - S_EXPONENTS 1.6875 + S_EXPONENTS 1.6875 S_QUANTUM_NUMBERS 1 &END AE_BASIS - + &METHOD + METHOD_TYPE HARTREE-FOCK + &END METHOD + &OPTIMIZATION + EPS_SCF 1.e-12 + &END OPTIMIZATION &END ATOM diff --git a/tests/ATOM/regtest-2/slater_1.inp b/tests/ATOM/regtest-2/slater_1.inp index e239b1dcef..b5ad6cb036 100644 --- a/tests/ATOM/regtest-2/slater_1.inp +++ b/tests/ATOM/regtest-2/slater_1.inp @@ -1,16 +1,22 @@ &GLOBAL PROGRAM_NAME ATOM &END GLOBAL + &ATOM - ELEMENT Ar - - RUN_TYPE ENERGY - ELECTRON_CONFIGURATION 1s2 2s2 2p6 3s2 3p6 + ELEMENT Ar MAX_ANGULAR_MOMENTUM 1 - + RUN_TYPE ENERGY + &AE_BASIS + BASIS_TYPE SLATER + NUM_SLATER 3 2 0 0 + P_EXPONENTS 7.0041 2.2547 + P_QUANTUM_NUMBERS 2 3 + S_EXPONENTS 17.5075 6.1152 2.5856 + S_QUANTUM_NUMBERS 1 2 3 + &END AE_BASIS &METHOD - METHOD_TYPE KOHN-SHAM + METHOD_TYPE KOHN-SHAM &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL @@ -18,15 +24,5 @@ &END METHOD &OPTIMIZATION EPS_SCF 1.e-12 - &END - - &AE_BASIS - BASIS_TYPE SLATER - NUM_SLATER 3 2 0 0 - S_EXPONENTS 17.5075 6.1152 2.5856 - S_QUANTUM_NUMBERS 1 2 3 - P_EXPONENTS 7.0041 2.2547 - P_QUANTUM_NUMBERS 2 3 - &END AE_BASIS - + &END OPTIMIZATION &END ATOM diff --git a/tests/ATOM/regtest-2/slater_10.inp b/tests/ATOM/regtest-2/slater_10.inp index 76500523ee..8c98ae5743 100644 --- a/tests/ATOM/regtest-2/slater_10.inp +++ b/tests/ATOM/regtest-2/slater_10.inp @@ -1,30 +1,26 @@ &GLOBAL PROGRAM_NAME ATOM &END GLOBAL + &ATOM - ELEMENT He - - RUN_TYPE ENERGY - ELECTRON_CONFIGURATION 1s2 + ELEMENT He MAX_ANGULAR_MOMENTUM 0 - - &METHOD - METHOD_TYPE HARTREE-FOCK - &END METHOD - &POTENTIAL - CONFINEMENT_TYPE POLYNOM - CONFINEMENT 1.0 5.0 4.324 - &END POTENTIAL - &OPTIMIZATION - EPS_SCF 1.e-12 - &END - + RUN_TYPE ENERGY &AE_BASIS BASIS_TYPE SLATER NUM_SLATER 1 0 0 0 - S_EXPONENTS 1.6875 + S_EXPONENTS 1.6875 S_QUANTUM_NUMBERS 1 &END AE_BASIS - + &METHOD + METHOD_TYPE HARTREE-FOCK + &END METHOD + &OPTIMIZATION + EPS_SCF 1.e-12 + &END OPTIMIZATION + &POTENTIAL + CONFINEMENT 1.0 5.0 4.324 + CONFINEMENT_TYPE POLYNOM + &END POTENTIAL &END ATOM diff --git a/tests/ATOM/regtest-2/slater_2.inp b/tests/ATOM/regtest-2/slater_2.inp index 585aa2030c..fe841c188b 100644 --- a/tests/ATOM/regtest-2/slater_2.inp +++ b/tests/ATOM/regtest-2/slater_2.inp @@ -1,39 +1,36 @@ &GLOBAL PROGRAM_NAME ATOM &END GLOBAL + &ATOM - ELEMENT F - - RUN_TYPE ENERGY - - ELECTRON_CONFIGURATION CORE 2s2 2p6 CORE [He] + ELECTRON_CONFIGURATION CORE 2s2 2p6 + ELEMENT F MAX_ANGULAR_MOMENTUM 1 - + RUN_TYPE ENERGY &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL - &PBE - &END - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL + &PBE + &END PBE + &END XC_FUNCTIONAL + &END XC &END METHOD &OPTIMIZATION EPS_SCF 1.e-10 - &END + &END OPTIMIZATION &POTENTIAL - PSEUDO_TYPE GTH POTENTIAL_NAME GTH-PADE-q7 + PSEUDO_TYPE GTH &END POTENTIAL &PP_BASIS - GRID_POINTS 3000 - BASIS_TYPE SLATER - NUM_SLATER 6 6 0 0 - S_EXPONENTS 3.0 6.0 3.0 6.0 3.0 6.0 - S_QUANTUM_NUMBERS 2 2 3 3 4 4 - P_EXPONENTS 3.0 6.0 3.0 6.0 3.0 6.0 - P_QUANTUM_NUMBERS 2 2 3 3 4 4 + BASIS_TYPE SLATER + GRID_POINTS 3000 + NUM_SLATER 6 6 0 0 + P_EXPONENTS 3.0 6.0 3.0 6.0 3.0 6.0 + P_QUANTUM_NUMBERS 2 2 3 3 4 4 + S_EXPONENTS 3.0 6.0 3.0 6.0 3.0 6.0 + S_QUANTUM_NUMBERS 2 2 3 3 4 4 &END PP_BASIS - &END ATOM diff --git a/tests/ATOM/regtest-2/slater_3.inp b/tests/ATOM/regtest-2/slater_3.inp index 284b206909..9fa1c7cbb1 100644 --- a/tests/ATOM/regtest-2/slater_3.inp +++ b/tests/ATOM/regtest-2/slater_3.inp @@ -1,30 +1,26 @@ &GLOBAL PROGRAM_NAME ATOM &END GLOBAL + &ATOM - ELEMENT He - - RUN_TYPE ENERGY - ELECTRON_CONFIGURATION 1s2 + ELEMENT He MAX_ANGULAR_MOMENTUM 0 - - &METHOD - METHOD_TYPE HARTREE-FOCK - &END METHOD - &POTENTIAL - CONFINEMENT_TYPE POLYNOM - CONFINEMENT 1.0 5.0 4 - &END POTENTIAL - &OPTIMIZATION - EPS_SCF 1.e-12 - &END - + RUN_TYPE ENERGY &AE_BASIS BASIS_TYPE SLATER NUM_SLATER 1 0 0 0 - S_EXPONENTS 1.6875 + S_EXPONENTS 1.6875 S_QUANTUM_NUMBERS 1 &END AE_BASIS - + &METHOD + METHOD_TYPE HARTREE-FOCK + &END METHOD + &OPTIMIZATION + EPS_SCF 1.e-12 + &END OPTIMIZATION + &POTENTIAL + CONFINEMENT 1.0 5.0 4 + CONFINEMENT_TYPE POLYNOM + &END POTENTIAL &END ATOM diff --git a/tests/ATOM/regtest-2/slater_4.inp b/tests/ATOM/regtest-2/slater_4.inp index 709283ce23..5f844d505c 100644 --- a/tests/ATOM/regtest-2/slater_4.inp +++ b/tests/ATOM/regtest-2/slater_4.inp @@ -1,39 +1,36 @@ &GLOBAL PROGRAM_NAME ATOM &END GLOBAL + &ATOM - ELEMENT F - - RUN_TYPE ENERGY - - ELECTRON_CONFIGURATION (HS) CORE 2s2 2p6 CORE [He] + ELECTRON_CONFIGURATION (HS) CORE 2s2 2p6 + ELEMENT F MAX_ANGULAR_MOMENTUM 1 - + RUN_TYPE ENERGY &METHOD - METHOD_TYPE UKS - &XC - &XC_FUNCTIONAL - &PBE - &END - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE UKS + &XC + &XC_FUNCTIONAL + &PBE + &END PBE + &END XC_FUNCTIONAL + &END XC &END METHOD &OPTIMIZATION EPS_SCF 1.e-12 - &END + &END OPTIMIZATION &POTENTIAL - PSEUDO_TYPE GTH POTENTIAL_NAME GTH-PADE-q7 + PSEUDO_TYPE GTH &END POTENTIAL &PP_BASIS - GRID_POINTS 1000 - BASIS_TYPE SLATER - NUM_SLATER 1 1 0 0 - S_EXPONENTS 8.7 - S_QUANTUM_NUMBERS 2 - P_EXPONENTS 2.6 - P_QUANTUM_NUMBERS 2 + BASIS_TYPE SLATER + GRID_POINTS 1000 + NUM_SLATER 1 1 0 0 + P_EXPONENTS 2.6 + P_QUANTUM_NUMBERS 2 + S_EXPONENTS 8.7 + S_QUANTUM_NUMBERS 2 &END PP_BASIS - &END ATOM diff --git a/tests/ATOM/regtest-2/slater_5.inp b/tests/ATOM/regtest-2/slater_5.inp index db300107d7..4aa6061d35 100644 --- a/tests/ATOM/regtest-2/slater_5.inp +++ b/tests/ATOM/regtest-2/slater_5.inp @@ -1,17 +1,21 @@ &GLOBAL PROGRAM_NAME ATOM &END GLOBAL + &ATOM - ELEMENT He - - RUN_TYPE PSEUDOPOTENTIAL_OPTIMIZATION - - ELECTRON_CONFIGURATION 1s2 CORE none + ELECTRON_CONFIGURATION 1s2 + ELEMENT He MAX_ANGULAR_MOMENTUM 0 - + RUN_TYPE PSEUDOPOTENTIAL_OPTIMIZATION + &AE_BASIS + BASIS_TYPE SLATER + NUM_SLATER 1 0 0 0 + S_EXPONENTS 1.6875 + S_QUANTUM_NUMBERS 1 + &END AE_BASIS &METHOD - METHOD_TYPE KOHN-SHAM + METHOD_TYPE KOHN-SHAM &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -19,27 +23,19 @@ &END METHOD &OPTIMIZATION EPS_SCF 1.e-10 - &END + &END OPTIMIZATION &POTENTIAL - PSEUDO_TYPE GTH POTENTIAL_NAME GTH-PADE-q2 + PSEUDO_TYPE GTH &END POTENTIAL - - &AE_BASIS - BASIS_TYPE SLATER - NUM_SLATER 1 0 0 0 - S_EXPONENTS 1.6875 - S_QUANTUM_NUMBERS 1 - &END AE_BASIS - &PP_BASIS - BASIS_TYPE SLATER - NUM_SLATER 1 0 0 0 - S_EXPONENTS 1.6875 - S_QUANTUM_NUMBERS 1 - &END PP_BASIS - &POWELL - ACCURACY 1.e-10 - STEP_SIZE 0.1 - &END + ACCURACY 1.e-10 + STEP_SIZE 0.1 + &END POWELL + &PP_BASIS + BASIS_TYPE SLATER + NUM_SLATER 1 0 0 0 + S_EXPONENTS 1.6875 + S_QUANTUM_NUMBERS 1 + &END PP_BASIS &END ATOM diff --git a/tests/ATOM/regtest-2/slater_6.inp b/tests/ATOM/regtest-2/slater_6.inp index 4f074db849..46a6f20dea 100644 --- a/tests/ATOM/regtest-2/slater_6.inp +++ b/tests/ATOM/regtest-2/slater_6.inp @@ -1,57 +1,51 @@ &GLOBAL PROGRAM_NAME ATOM &END GLOBAL + &ATOM - ELEMENT C - - RUN_TYPE PSEUDOPOTENTIAL_OPTIMIZATION - - ELECTRON_CONFIGURATION [He] 2s2 2p2 CORE [He] + ELECTRON_CONFIGURATION [He] 2s2 2p2 + ELEMENT C MAX_ANGULAR_MOMENTUM 2 - + RUN_TYPE PSEUDOPOTENTIAL_OPTIMIZATION + &AE_BASIS + BASIS_TYPE GEOMETRICAL_GTO + &END AE_BASIS &METHOD - METHOD_TYPE KOHN-SHAM - RELATIVISTIC DKH(2) - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + RELATIVISTIC DKH(2) + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC &END METHOD &OPTIMIZATION EPS_SCF 1.e-6 - &END - &PRINT - &BASIS_SET - &END - &END - - &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO - &END AE_BASIS - &PP_BASIS - BASIS_TYPE SLATER - NUM_SLATER 1 1 0 0 - S_EXPONENTS 1.6083 - S_QUANTUM_NUMBERS 2 - P_EXPONENTS 1.5679 - P_QUANTUM_NUMBERS 2 - &END PP_BASIS + &END OPTIMIZATION &POTENTIAL PSEUDO_TYPE GTH >H_POTENTIAL - 2 2 0 0 - 0.350000000 2 -9.000000000 1.500000000 - 1 - 0.300000000 1 9.000000000 - &END + 2 2 0 0 + 0.350000000 2 -9.000000000 1.500000000 + 1 + 0.300000000 1 9.000000000 + &END GTH_POTENTIAL &END POTENTIAL - &POWELL - ACCURACY 1.e-8 - STEP_SIZE 1.0 - WEIGHT_PSIR0 0.1 - &END - + ACCURACY 1.e-8 + STEP_SIZE 1.0 + WEIGHT_PSIR0 0.1 + &END POWELL + &PP_BASIS + BASIS_TYPE SLATER + NUM_SLATER 1 1 0 0 + P_EXPONENTS 1.5679 + P_QUANTUM_NUMBERS 2 + S_EXPONENTS 1.6083 + S_QUANTUM_NUMBERS 2 + &END PP_BASIS + &PRINT + &BASIS_SET + &END BASIS_SET + &END PRINT &END ATOM - diff --git a/tests/ATOM/regtest-2/slater_7.inp b/tests/ATOM/regtest-2/slater_7.inp index 4067023a9f..7538b9213f 100644 --- a/tests/ATOM/regtest-2/slater_7.inp +++ b/tests/ATOM/regtest-2/slater_7.inp @@ -1,30 +1,26 @@ &GLOBAL PROGRAM_NAME ATOM &END GLOBAL + &ATOM - ELEMENT He - - RUN_TYPE BASIS_OPTIMIZATION - ELECTRON_CONFIGURATION 1s2 + ELEMENT He MAX_ANGULAR_MOMENTUM 0 - + RUN_TYPE BASIS_OPTIMIZATION + &AE_BASIS + BASIS_TYPE SLATER + NUM_SLATER 3 0 0 0 + S_EXPONENTS 1.5 1.5 1.5 + S_QUANTUM_NUMBERS 1 2 3 + &END AE_BASIS &METHOD - METHOD_TYPE HARTREE-FOCK + METHOD_TYPE HARTREE-FOCK &END METHOD &OPTIMIZATION EPS_SCF 1.e-12 - &END - - &AE_BASIS - BASIS_TYPE SLATER - NUM_SLATER 3 0 0 0 - S_EXPONENTS 1.5 1.5 1.5 - S_QUANTUM_NUMBERS 1 2 3 - &END AE_BASIS - + &END OPTIMIZATION &POWELL - ACCURACY 1.e-14 - STEP_SIZE 0.01 - &END + ACCURACY 1.e-14 + STEP_SIZE 0.01 + &END POWELL &END ATOM diff --git a/tests/ATOM/regtest-2/slater_8.inp b/tests/ATOM/regtest-2/slater_8.inp index 716d096acc..43cc2ada40 100644 --- a/tests/ATOM/regtest-2/slater_8.inp +++ b/tests/ATOM/regtest-2/slater_8.inp @@ -1,41 +1,37 @@ &GLOBAL PROGRAM_NAME ATOM &END GLOBAL + &ATOM - ELEMENT Li - - RUN_TYPE BASIS_OPTIMIZATION - - ELECTRON_CONFIGURATION CORE 2s1 CORE [He] + ELECTRON_CONFIGURATION CORE 2s1 + ELEMENT Li MAX_ANGULAR_MOMENTUM 0 - + RUN_TYPE BASIS_OPTIMIZATION &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL - &PBE - &END - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL + &PBE + &END PBE + &END XC_FUNCTIONAL + &END XC &END METHOD - &POTENTIAL - PSEUDO_TYPE GTH - POTENTIAL_NAME GTH-PADE-q1 - &END POTENTIAL &OPTIMIZATION EPS_SCF 1.e-12 - &END - - &PP_BASIS - BASIS_TYPE SLATER - NUM_SLATER 1 0 0 0 - S_EXPONENTS 0.7 - S_QUANTUM_NUMBERS 2 - &END PP_BASIS - + &END OPTIMIZATION + &POTENTIAL + POTENTIAL_NAME GTH-PADE-q1 + PSEUDO_TYPE GTH + &END POTENTIAL &POWELL - ACCURACY 1.e-14 - STEP_SIZE 0.1 - &END + ACCURACY 1.e-14 + STEP_SIZE 0.1 + &END POWELL + &PP_BASIS + BASIS_TYPE SLATER + NUM_SLATER 1 0 0 0 + S_EXPONENTS 0.7 + S_QUANTUM_NUMBERS 2 + &END PP_BASIS &END ATOM diff --git a/tests/ATOM/regtest-2/slater_9.inp b/tests/ATOM/regtest-2/slater_9.inp index 881732a275..60ad41e0a9 100644 --- a/tests/ATOM/regtest-2/slater_9.inp +++ b/tests/ATOM/regtest-2/slater_9.inp @@ -1,32 +1,28 @@ &GLOBAL PROGRAM_NAME ATOM &END GLOBAL + &ATOM - ELEMENT Ar - - RUN_TYPE BASIS_OPTIMIZATION - ELECTRON_CONFIGURATION 1s2 2s2 2p6 3s2 3p6 + ELEMENT Ar MAX_ANGULAR_MOMENTUM 1 - + RUN_TYPE BASIS_OPTIMIZATION + &AE_BASIS + BASIS_TYPE SLATER + NUM_SLATER 3 2 0 0 + P_EXPONENTS 7.0 2.0 + P_QUANTUM_NUMBERS 2 3 + S_EXPONENTS 17. 6. 2.5 + S_QUANTUM_NUMBERS 1 2 3 + &END AE_BASIS &METHOD - METHOD_TYPE HARTREE-FOCK + METHOD_TYPE HARTREE-FOCK &END METHOD &OPTIMIZATION EPS_SCF 1.e-12 - &END - - &AE_BASIS - BASIS_TYPE SLATER - NUM_SLATER 3 2 0 0 - S_EXPONENTS 17. 6. 2.5 - S_QUANTUM_NUMBERS 1 2 3 - P_EXPONENTS 7.0 2.0 - P_QUANTUM_NUMBERS 2 3 - &END AE_BASIS - + &END OPTIMIZATION &POWELL - ACCURACY 1.e-14 - STEP_SIZE 0.1 - &END + ACCURACY 1.e-14 + STEP_SIZE 0.1 + &END POWELL &END ATOM diff --git a/tests/ATOM/regtest-libxc/C_tpss_libxc.inp b/tests/ATOM/regtest-libxc/C_tpss_libxc.inp index 815349f101..7ff3f5d4e9 100644 --- a/tests/ATOM/regtest-libxc/C_tpss_libxc.inp +++ b/tests/ATOM/regtest-libxc/C_tpss_libxc.inp @@ -1,21 +1,22 @@ &GLOBAL - PROJECT C PROGRAM_NAME ATOM + PROJECT C &END GLOBAL + &ATOM + ELECTRON_CONFIGURATION 1s2 2s2 2p2 ELEMENT C - ELECTRON_CONFIGURATION 1s2 2s2 2p2 &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL - &MGGA_X_TPSS - &END MGGA_X_TPSS - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL + &MGGA_X_TPSS + &END MGGA_X_TPSS + &END XC_FUNCTIONAL + &END XC &END METHOD &POTENTIAL - CONFINEMENT_TYPE BARRIER - CONFINEMENT 200. 4.0 8.0 + CONFINEMENT 200. 4.0 8.0 + CONFINEMENT_TYPE BARRIER &END POTENTIAL &END ATOM diff --git a/tests/ATOM/regtest-libxc/He_4.inp b/tests/ATOM/regtest-libxc/He_4.inp index 546307cccf..47295c075f 100644 --- a/tests/ATOM/regtest-libxc/He_4.inp +++ b/tests/ATOM/regtest-libxc/He_4.inp @@ -1,25 +1,26 @@ &GLOBAL - PROJECT He_4 PROGRAM_NAME ATOM + PROJECT He_4 &END GLOBAL + &ATOM ATOMIC_NUMBER 2 - ELECTRON_CONFIGURATION (HS) 1s1 2s1 COULOMB_INTEGRALS ANALYTIC + ELECTRON_CONFIGURATION (HS) 1s1 2s1 EXCHANGE_INTEGRALS ANALYTIC + &AE_BASIS + BASIS_SET 6-31G* + BASIS_TYPE CONTRACTED_GTO + &END AE_BASIS &METHOD METHOD_TYPE UKS &XC &XC_FUNCTIONAL - &MGGA_X_TPSS - &END MGGA_X_TPSS &MGGA_C_TPSS &END MGGA_C_TPSS + &MGGA_X_TPSS + &END MGGA_X_TPSS &END XC_FUNCTIONAL &END XC &END METHOD - &AE_BASIS - BASIS_TYPE CONTRACTED_GTO - BASIS_SET 6-31G* - &END AE_BASIS &END ATOM diff --git a/tests/ATOM/regtest-pseudo/C-HF-q4-semi.inp b/tests/ATOM/regtest-pseudo/C-HF-q4-semi.inp index a1b075e6a3..b29b68b7de 100644 --- a/tests/ATOM/regtest-pseudo/C-HF-q4-semi.inp +++ b/tests/ATOM/regtest-pseudo/C-HF-q4-semi.inp @@ -1,50 +1,44 @@ &GLOBAL PROGRAM_NAME ATOM &END GLOBAL + &ATOM - ELEMENT C - - RUN_TYPE PSEUDOPOTENTIAL_OPTIMIZATION - - ELECTRON_CONFIGURATION [He] 2s2 2p2 CORE [He] - MAX_ANGULAR_MOMENTUM 2 - COULOMB_INTEGRALS ANALYTIC + ELECTRON_CONFIGURATION [He] 2s2 2p2 + ELEMENT C EXCHANGE_INTEGRALS SEMI_ANALYTIC - + MAX_ANGULAR_MOMENTUM 2 + RUN_TYPE PSEUDOPOTENTIAL_OPTIMIZATION + &AE_BASIS + BASIS_TYPE GEOMETRICAL_GTO + GRID_POINTS 200 + &END AE_BASIS &METHOD - METHOD_TYPE HARTREE-FOCK + METHOD_TYPE HARTREE-FOCK &END METHOD &OPTIMIZATION EPS_SCF 1.e-5 - &END - &PRINT - &BASIS_SET - &END - &END - - &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO - GRID_POINTS 200 - &END AE_BASIS - &PP_BASIS - BASIS_TYPE GEOMETRICAL_GTO - &END PP_BASIS + &END OPTIMIZATION &POTENTIAL PSEUDO_TYPE GTH >H_POTENTIAL - 2 2 0 0 - 0.315416720946 2 -8.867310835419 1.255274898432 - 1 - 0.301022699841 1 9.800186386978 - &END + 2 2 0 0 + 0.315416720946 2 -8.867310835419 1.255274898432 + 1 + 0.301022699841 1 9.800186386978 + &END GTH_POTENTIAL &END POTENTIAL - &POWELL - ACCURACY 1.e-0 - STEP_SIZE 0.75 - WEIGHT_PSIR0 0.1 - &END - + ACCURACY 1.e-0 + STEP_SIZE 0.75 + WEIGHT_PSIR0 0.1 + &END POWELL + &PP_BASIS + BASIS_TYPE GEOMETRICAL_GTO + &END PP_BASIS + &PRINT + &BASIS_SET + &END BASIS_SET + &END PRINT &END ATOM diff --git a/tests/ATOM/regtest-pseudo/C-HF-q4.inp b/tests/ATOM/regtest-pseudo/C-HF-q4.inp index f87235a40d..4c7764b71a 100644 --- a/tests/ATOM/regtest-pseudo/C-HF-q4.inp +++ b/tests/ATOM/regtest-pseudo/C-HF-q4.inp @@ -1,51 +1,45 @@ &GLOBAL PROGRAM_NAME ATOM &END GLOBAL + &ATOM - ELEMENT C - - RUN_TYPE PSEUDOPOTENTIAL_OPTIMIZATION - - ELECTRON_CONFIGURATION [He] 2s2 2p2 CORE [He] - MAX_ANGULAR_MOMENTUM 2 - COULOMB_INTEGRALS ANALYTIC + ELECTRON_CONFIGURATION [He] 2s2 2p2 + ELEMENT C EXCHANGE_INTEGRALS ANALYTIC - + MAX_ANGULAR_MOMENTUM 2 + RUN_TYPE PSEUDOPOTENTIAL_OPTIMIZATION + &AE_BASIS + BASIS_TYPE GEOMETRICAL_GTO + GRID_POINTS 200 + &END AE_BASIS &METHOD - METHOD_TYPE HARTREE-FOCK + METHOD_TYPE HARTREE-FOCK &END METHOD &OPTIMIZATION EPS_SCF 1.e-8 - &END - &PRINT - &BASIS_SET - &END - &END - - &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO - GRID_POINTS 200 - &END AE_BASIS - &PP_BASIS - BASIS_TYPE GEOMETRICAL_GTO - &END PP_BASIS + &END OPTIMIZATION &POTENTIAL PSEUDO_TYPE GTH >H_POTENTIAL - 2 2 0 0 - 0.315416720946 2 -8.867310835419 1.255274898432 - 1 - 0.301022699841 1 9.800186386978 - &END + 2 2 0 0 + 0.315416720946 2 -8.867310835419 1.255274898432 + 1 + 0.301022699841 1 9.800186386978 + &END GTH_POTENTIAL &END POTENTIAL - &POWELL -! ACCURACY 1.e-12 - ACCURACY 1.e-0 - STEP_SIZE 0.75 - WEIGHT_PSIR0 0.1 - &END - + ! ACCURACY 1.e-12 + ACCURACY 1.e-0 + STEP_SIZE 0.75 + WEIGHT_PSIR0 0.1 + &END POWELL + &PP_BASIS + BASIS_TYPE GEOMETRICAL_GTO + &END PP_BASIS + &PRINT + &BASIS_SET + &END BASIS_SET + &END PRINT &END ATOM diff --git a/tests/ATOM/regtest-pseudo/C-rsPBE-q4-num-herm.inp b/tests/ATOM/regtest-pseudo/C-rsPBE-q4-num-herm.inp index 982351ac16..20c1303e98 100644 --- a/tests/ATOM/regtest-pseudo/C-rsPBE-q4-num-herm.inp +++ b/tests/ATOM/regtest-pseudo/C-rsPBE-q4-num-herm.inp @@ -1,71 +1,64 @@ &GLOBAL PROGRAM_NAME ATOM &END GLOBAL + &ATOM - ELEMENT C - - RUN_TYPE PSEUDOPOTENTIAL_OPTIMIZATION - - ELECTRON_CONFIGURATION [He] 2s2 2p2 CORE [He] - MAX_ANGULAR_MOMENTUM 2 - COULOMB_INTEGRALS ANALYTIC + ELECTRON_CONFIGURATION [He] 2s2 2p2 + ELEMENT C EXCHANGE_INTEGRALS NUMERIC - + GRID_POINTS_GH 100 + MAX_ANGULAR_MOMENTUM 2 + RUN_TYPE PSEUDOPOTENTIAL_OPTIMIZATION # For high values of omega, you need a larger number of grid points USE_GAUSS_HERMITE .TRUE. - GRID_POINTS_GH 100 - + &AE_BASIS + BASIS_TYPE GEOMETRICAL_GTO + GRID_POINTS 200 + &END AE_BASIS &METHOD - METHOD_TYPE HARTREE-FOCK - &XC - &XC_FUNCTIONAL - &XWPBE - OMEGA 0.5 - &END XWPBE - &PBE - SCALE_X 0.0 - SCALE_C 1.0 - &END PBE - &END XC_FUNCTIONAL - &HF - &INTERACTION_POTENTIAL - POTENTIAL_TYPE LONGRANGE - OMEGA 0.5 - &END INTERACTION_POTENTIAL - &END HF + METHOD_TYPE HARTREE-FOCK + &XC + &HF + &INTERACTION_POTENTIAL + OMEGA 0.5 + POTENTIAL_TYPE LONGRANGE + &END INTERACTION_POTENTIAL + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.0 + &END PBE + &XWPBE + OMEGA 0.5 + &END XWPBE + &END XC_FUNCTIONAL &END XC &END METHOD &OPTIMIZATION EPS_SCF 1.e-5 - &END - &PRINT - &BASIS_SET - &END - &END - - &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO - GRID_POINTS 200 - &END AE_BASIS - &PP_BASIS - BASIS_TYPE GEOMETRICAL_GTO - &END PP_BASIS + &END OPTIMIZATION &POTENTIAL PSEUDO_TYPE GTH >H_POTENTIAL - 2 2 0 0 - 0.34132429077451 2 -8.80718092549534 1.52847463180286 - 1 - 0.30469028571068 1 10.48213397416584 - &END + 2 2 0 0 + 0.34132429077451 2 -8.80718092549534 1.52847463180286 + 1 + 0.30469028571068 1 10.48213397416584 + &END GTH_POTENTIAL &END POTENTIAL - &POWELL - ACCURACY 1.e-0 - STEP_SIZE 0.75 - WEIGHT_PSIR0 0.1 - &END - + ACCURACY 1.e-0 + STEP_SIZE 0.75 + WEIGHT_PSIR0 0.1 + &END POWELL + &PP_BASIS + BASIS_TYPE GEOMETRICAL_GTO + &END PP_BASIS + &PRINT + &BASIS_SET + &END BASIS_SET + &END PRINT &END ATOM diff --git a/tests/ATOM/regtest-pseudo/C-rsPBE-q4-num.inp b/tests/ATOM/regtest-pseudo/C-rsPBE-q4-num.inp index bd3fbdc754..b247853fda 100644 --- a/tests/ATOM/regtest-pseudo/C-rsPBE-q4-num.inp +++ b/tests/ATOM/regtest-pseudo/C-rsPBE-q4-num.inp @@ -1,67 +1,61 @@ &GLOBAL PROGRAM_NAME ATOM &END GLOBAL + &ATOM - ELEMENT C - - RUN_TYPE PSEUDOPOTENTIAL_OPTIMIZATION - - ELECTRON_CONFIGURATION [He] 2s2 2p2 CORE [He] - MAX_ANGULAR_MOMENTUM 2 - COULOMB_INTEGRALS ANALYTIC + ELECTRON_CONFIGURATION [He] 2s2 2p2 + ELEMENT C EXCHANGE_INTEGRALS NUMERIC - + MAX_ANGULAR_MOMENTUM 2 + RUN_TYPE PSEUDOPOTENTIAL_OPTIMIZATION + &AE_BASIS + BASIS_TYPE GEOMETRICAL_GTO + GRID_POINTS 200 + &END AE_BASIS &METHOD - METHOD_TYPE HARTREE-FOCK - &XC - &XC_FUNCTIONAL - &XWPBE - OMEGA 0.5 - &END XWPBE - &PBE - SCALE_X 0.0 - SCALE_C 1.0 - &END PBE - &END XC_FUNCTIONAL - &HF - &INTERACTION_POTENTIAL - POTENTIAL_TYPE LONGRANGE - OMEGA 0.5 - &END INTERACTION_POTENTIAL - &END HF + METHOD_TYPE HARTREE-FOCK + &XC + &HF + &INTERACTION_POTENTIAL + OMEGA 0.5 + POTENTIAL_TYPE LONGRANGE + &END INTERACTION_POTENTIAL + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.0 + &END PBE + &XWPBE + OMEGA 0.5 + &END XWPBE + &END XC_FUNCTIONAL &END XC &END METHOD &OPTIMIZATION EPS_SCF 1.e-5 - &END - &PRINT - &BASIS_SET - &END - &END - - &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO - GRID_POINTS 200 - &END AE_BASIS - &PP_BASIS - BASIS_TYPE GEOMETRICAL_GTO - &END PP_BASIS + &END OPTIMIZATION &POTENTIAL PSEUDO_TYPE GTH >H_POTENTIAL - 2 2 0 0 - 0.34132429077451 2 -8.80718092549534 1.52847463180286 - 1 - 0.30469028571068 1 10.48213397416584 - &END + 2 2 0 0 + 0.34132429077451 2 -8.80718092549534 1.52847463180286 + 1 + 0.30469028571068 1 10.48213397416584 + &END GTH_POTENTIAL &END POTENTIAL - &POWELL - ACCURACY 1.e-0 - STEP_SIZE 0.75 - WEIGHT_PSIR0 0.1 - &END - + ACCURACY 1.e-0 + STEP_SIZE 0.75 + WEIGHT_PSIR0 0.1 + &END POWELL + &PP_BASIS + BASIS_TYPE GEOMETRICAL_GTO + &END PP_BASIS + &PRINT + &BASIS_SET + &END BASIS_SET + &END PRINT &END ATOM diff --git a/tests/ATOM/regtest-pseudo/C-rsPBE-q4-semi.inp b/tests/ATOM/regtest-pseudo/C-rsPBE-q4-semi.inp index 4d1c78400f..56b8470258 100644 --- a/tests/ATOM/regtest-pseudo/C-rsPBE-q4-semi.inp +++ b/tests/ATOM/regtest-pseudo/C-rsPBE-q4-semi.inp @@ -1,67 +1,61 @@ &GLOBAL PROGRAM_NAME ATOM &END GLOBAL + &ATOM - ELEMENT C - - RUN_TYPE PSEUDOPOTENTIAL_OPTIMIZATION - - ELECTRON_CONFIGURATION [He] 2s2 2p2 CORE [He] - MAX_ANGULAR_MOMENTUM 2 - COULOMB_INTEGRALS ANALYTIC + ELECTRON_CONFIGURATION [He] 2s2 2p2 + ELEMENT C EXCHANGE_INTEGRALS SEMI_ANALYTIC - + MAX_ANGULAR_MOMENTUM 2 + RUN_TYPE PSEUDOPOTENTIAL_OPTIMIZATION + &AE_BASIS + BASIS_TYPE GEOMETRICAL_GTO + GRID_POINTS 200 + &END AE_BASIS &METHOD - METHOD_TYPE HARTREE-FOCK - &XC - &XC_FUNCTIONAL - &XWPBE - OMEGA 0.5 - &END XWPBE - &PBE - SCALE_X 0.0 - SCALE_C 1.0 - &END PBE - &END XC_FUNCTIONAL - &HF - &INTERACTION_POTENTIAL - POTENTIAL_TYPE LONGRANGE - OMEGA 0.5 - &END INTERACTION_POTENTIAL - &END HF + METHOD_TYPE HARTREE-FOCK + &XC + &HF + &INTERACTION_POTENTIAL + OMEGA 0.5 + POTENTIAL_TYPE LONGRANGE + &END INTERACTION_POTENTIAL + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.0 + &END PBE + &XWPBE + OMEGA 0.5 + &END XWPBE + &END XC_FUNCTIONAL &END XC &END METHOD &OPTIMIZATION EPS_SCF 1.e-5 - &END - &PRINT - &BASIS_SET - &END - &END - - &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO - GRID_POINTS 200 - &END AE_BASIS - &PP_BASIS - BASIS_TYPE GEOMETRICAL_GTO - &END PP_BASIS + &END OPTIMIZATION &POTENTIAL PSEUDO_TYPE GTH >H_POTENTIAL - 2 2 0 0 - 0.34132429077451 2 -8.80718092549534 1.52847463180286 - 1 - 0.30469028571068 1 10.48213397416584 - &END + 2 2 0 0 + 0.34132429077451 2 -8.80718092549534 1.52847463180286 + 1 + 0.30469028571068 1 10.48213397416584 + &END GTH_POTENTIAL &END POTENTIAL - &POWELL - ACCURACY 1.e-0 - STEP_SIZE 0.75 - WEIGHT_PSIR0 0.1 - &END - + ACCURACY 1.e-0 + STEP_SIZE 0.75 + WEIGHT_PSIR0 0.1 + &END POWELL + &PP_BASIS + BASIS_TYPE GEOMETRICAL_GTO + &END PP_BASIS + &PRINT + &BASIS_SET + &END BASIS_SET + &END PRINT &END ATOM diff --git a/tests/ATOM/regtest-pseudo/C_basis1.inp b/tests/ATOM/regtest-pseudo/C_basis1.inp index 1dc9b792a5..b60136fd7d 100644 --- a/tests/ATOM/regtest-pseudo/C_basis1.inp +++ b/tests/ATOM/regtest-pseudo/C_basis1.inp @@ -1,24 +1,25 @@ &GLOBAL - PROJECT C PROGRAM_NAME ATOM + PROJECT C &END GLOBAL + &ATOM + ELECTRON_CONFIGURATION 1s2 2s2 2p2 ELEMENT C - ELECTRON_CONFIGURATION 1s2 2s2 2p2 - &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &END METHOD - &PRINT - &ANALYZE_BASIS - OVERLAP_CONDITION_NUMBER T - COMPLETENESS T - &END ANALYZE_BASIS - &END &AE_BASIS BASIS_TYPE GEOMETRICAL_GTO &END AE_BASIS + &METHOD + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END METHOD + &PRINT + &ANALYZE_BASIS + COMPLETENESS T + OVERLAP_CONDITION_NUMBER T + &END ANALYZE_BASIS + &END PRINT &END ATOM diff --git a/tests/ATOM/regtest-pseudo/C_basis2.inp b/tests/ATOM/regtest-pseudo/C_basis2.inp index 8ca48853c7..012ecb78e8 100644 --- a/tests/ATOM/regtest-pseudo/C_basis2.inp +++ b/tests/ATOM/regtest-pseudo/C_basis2.inp @@ -1,25 +1,26 @@ &GLOBAL - PROJECT C PROGRAM_NAME ATOM + PROJECT C &END GLOBAL + &ATOM + ELECTRON_CONFIGURATION 1s2 2s2 2p2 ELEMENT C - ELECTRON_CONFIGURATION 1s2 2s2 2p2 + &AE_BASIS + BASIS_SET 6-31G* + BASIS_TYPE CONTRACTED_GTO + &END AE_BASIS &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC &END METHOD &PRINT &ANALYZE_BASIS - OVERLAP_CONDITION_NUMBER T - COMPLETENESS T + COMPLETENESS T + OVERLAP_CONDITION_NUMBER T &END ANALYZE_BASIS - &END - &AE_BASIS - BASIS_TYPE CONTRACTED_GTO - BASIS_SET 6-31G* - &END AE_BASIS + &END PRINT &END ATOM diff --git a/tests/ATOM/regtest-pseudo/C_basis3.inp b/tests/ATOM/regtest-pseudo/C_basis3.inp index 4613f895e8..390573b13c 100644 --- a/tests/ATOM/regtest-pseudo/C_basis3.inp +++ b/tests/ATOM/regtest-pseudo/C_basis3.inp @@ -1,38 +1,38 @@ &GLOBAL - PROJECT C PROGRAM_NAME ATOM + PROJECT C &END GLOBAL + &ATOM - ELEMENT C - ELECTRON_CONFIGURATION CORE 2s2 2p2 CORE [He] + ELECTRON_CONFIGURATION CORE 2s2 2p2 + ELEMENT C &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC &END METHOD - &PRINT - &ANALYZE_BASIS - OVERLAP_CONDITION_NUMBER T - COMPLETENESS T - &END ANALYZE_BASIS - &UPF_FILE - FILENAME ./C_HGH.UPF - &END - &END - &PP_BASIS - BASIS_TYPE GEOMETRICAL_GTO - &END PP_BASIS &POTENTIAL PSEUDO_TYPE GTH >H_POTENTIAL - 2 4 0 0 - 0.241474531885 2 -16.691805741058 2.494605958440 - 1 - 0.220838245905 1 18.355844903927 - &END + 2 4 0 0 + 0.241474531885 2 -16.691805741058 2.494605958440 + 1 + 0.220838245905 1 18.355844903927 + &END GTH_POTENTIAL &END POTENTIAL - + &PP_BASIS + BASIS_TYPE GEOMETRICAL_GTO + &END PP_BASIS + &PRINT + &ANALYZE_BASIS + COMPLETENESS T + OVERLAP_CONDITION_NUMBER T + &END ANALYZE_BASIS + &UPF_FILE + FILENAME ./C_HGH.UPF + &END UPF_FILE + &END PRINT &END ATOM diff --git a/tests/ATOM/regtest-pseudo/C_grb.inp b/tests/ATOM/regtest-pseudo/C_grb.inp index 4f02c1516b..6530993475 100644 --- a/tests/ATOM/regtest-pseudo/C_grb.inp +++ b/tests/ATOM/regtest-pseudo/C_grb.inp @@ -1,48 +1,43 @@ &GLOBAL PROGRAM_NAME ATOM &END GLOBAL + &ATOM - ELEMENT C - - RUN_TYPE ENERGY - - ELECTRON_CONFIGURATION CORE 2s2 2p2 CORE [He] + ELECTRON_CONFIGURATION CORE 2s2 2p2 + ELEMENT C MAX_ANGULAR_MOMENTUM 3 - + RUN_TYPE ENERGY &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC &END METHOD - - &PRINT - &GEOMETRICAL_RESPONSE_BASIS - NUM_GTO_CORE 6 - NUM_GTO_EXTENDED 4 - NUM_GTO_POLARIZATION 4 - EXTENSION_BASIS 2 1 - CONFINEMENT 8.0 - NAME_BODY GRB-q4 - &END - &END - &POTENTIAL + CONFINEMENT 200. 4.0 12.0 + CONFINEMENT_TYPE BARRIER PSEUDO_TYPE GTH >H_POTENTIAL - 2 2 0 0 - 0.33842037096913 2 -8.80041712690571 1.33249221738633 - 1 - 0.30268766321861 1 9.60946227253083 - &END - CONFINEMENT_TYPE BARRIER - CONFINEMENT 200. 4.0 12.0 + 2 2 0 0 + 0.33842037096913 2 -8.80041712690571 1.33249221738633 + 1 + 0.30268766321861 1 9.60946227253083 + &END GTH_POTENTIAL &END POTENTIAL &POWELL - ACCURACY 1.e-14 - STEP_SIZE 0.20 - &END - + ACCURACY 1.e-14 + STEP_SIZE 0.20 + &END POWELL + &PRINT + &GEOMETRICAL_RESPONSE_BASIS + CONFINEMENT 8.0 + EXTENSION_BASIS 2 1 + NAME_BODY GRB-q4 + NUM_GTO_CORE 6 + NUM_GTO_EXTENDED 4 + NUM_GTO_POLARIZATION 4 + &END GEOMETRICAL_RESPONSE_BASIS + &END PRINT &END ATOM diff --git a/tests/ATOM/regtest-pseudo/C_grb2.inp b/tests/ATOM/regtest-pseudo/C_grb2.inp index d7bcc89f98..7e88d02936 100644 --- a/tests/ATOM/regtest-pseudo/C_grb2.inp +++ b/tests/ATOM/regtest-pseudo/C_grb2.inp @@ -1,47 +1,42 @@ &GLOBAL PROGRAM_NAME ATOM &END GLOBAL + &ATOM - ELEMENT C - - RUN_TYPE ENERGY - - ELECTRON_CONFIGURATION CORE 2s2 2p2 CORE [He] + ELECTRON_CONFIGURATION CORE 2s2 2p2 + ELEMENT C MAX_ANGULAR_MOMENTUM 3 - + RUN_TYPE ENERGY &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC &END METHOD - - &PRINT - &GEOMETRICAL_RESPONSE_BASIS - NUM_GTO_CORE 6 - NUM_GTO_EXTENDED 4 - EXTENSION_BASIS 0 0 - CONFINEMENT 8.0 - NAME_BODY GRB-q4 - &END - &END - &POTENTIAL + CONFINEMENT 200. 4.0 12.0 + CONFINEMENT_TYPE BARRIER PSEUDO_TYPE GTH >H_POTENTIAL - 2 2 0 0 - 0.33842037096913 2 -8.80041712690571 1.33249221738633 - 1 - 0.30268766321861 1 9.60946227253083 - &END - CONFINEMENT_TYPE BARRIER - CONFINEMENT 200. 4.0 12.0 + 2 2 0 0 + 0.33842037096913 2 -8.80041712690571 1.33249221738633 + 1 + 0.30268766321861 1 9.60946227253083 + &END GTH_POTENTIAL &END POTENTIAL &POWELL - ACCURACY 1.e-14 - STEP_SIZE 0.20 - &END - + ACCURACY 1.e-14 + STEP_SIZE 0.20 + &END POWELL + &PRINT + &GEOMETRICAL_RESPONSE_BASIS + CONFINEMENT 8.0 + EXTENSION_BASIS 0 0 + NAME_BODY GRB-q4 + NUM_GTO_CORE 6 + NUM_GTO_EXTENDED 4 + &END GEOMETRICAL_RESPONSE_BASIS + &END PRINT &END ATOM diff --git a/tests/ATOM/regtest-pseudo/C_nlcc_1.inp b/tests/ATOM/regtest-pseudo/C_nlcc_1.inp index 816341a54c..fe54b3be35 100644 --- a/tests/ATOM/regtest-pseudo/C_nlcc_1.inp +++ b/tests/ATOM/regtest-pseudo/C_nlcc_1.inp @@ -1,42 +1,38 @@ &GLOBAL PROGRAM_NAME ATOM &END GLOBAL + &ATOM - ELEMENT C - - RUN_TYPE ENERGY - - ELECTRON_CONFIGURATION CORE 2s2 2p2 CORE [He] + ELECTRON_CONFIGURATION CORE 2s2 2p2 + ELEMENT C MAX_ANGULAR_MOMENTUM 1 - + RUN_TYPE ENERGY &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC &END METHOD &OPTIMIZATION EPS_SCF 1.e-8 - &END - &PRINT - &UPF_FILE - FILENAME ./C_HGH_NLCC.UPF - &END - &END - + &END OPTIMIZATION &POTENTIAL PSEUDO_TYPE GTH >H_POTENTIAL - 2 2 - 0.31478662 2 -6.92377020 0.96359690 - NLCC 1 - 0.274399357915869 1 58.7058349842360 - 2 - 0.30228391 1 9.57595383 - 0.36878252 1 -0.00996437 - &END + 2 2 + 0.31478662 2 -6.92377020 0.96359690 + NLCC 1 + 0.274399357915869 1 58.7058349842360 + 2 + 0.30228391 1 9.57595383 + 0.36878252 1 -0.00996437 + &END GTH_POTENTIAL &END POTENTIAL - + &PRINT + &UPF_FILE + FILENAME ./C_HGH_NLCC.UPF + &END UPF_FILE + &END PRINT &END ATOM diff --git a/tests/ATOM/regtest-pseudo/C_nlcc_2.inp b/tests/ATOM/regtest-pseudo/C_nlcc_2.inp index 07ba8ce913..ba0047cc53 100644 --- a/tests/ATOM/regtest-pseudo/C_nlcc_2.inp +++ b/tests/ATOM/regtest-pseudo/C_nlcc_2.inp @@ -1,39 +1,34 @@ &GLOBAL PROGRAM_NAME ATOM &END GLOBAL + &ATOM - ELEMENT C - - RUN_TYPE ENERGY - - ELECTRON_CONFIGURATION (3) CORE 2s2 2p2 CORE [He] - + ELECTRON_CONFIGURATION (3) CORE 2s2 2p2 + ELEMENT C MAX_ANGULAR_MOMENTUM 1 - + RUN_TYPE ENERGY &METHOD - METHOD_TYPE UKS - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE UKS + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC &END METHOD &OPTIMIZATION - MAX_ITER 100 EPS_SCF 1.e-8 - &END - + MAX_ITER 100 + &END OPTIMIZATION &POTENTIAL PSEUDO_TYPE GTH >H_POTENTIAL - 2 2 - 0.31478662 2 -6.92377020 0.96359690 - NLCC 1 - 0.274399357915869 1 58.7058349842360 - 2 - 0.30228391 1 9.57595383 - 0.36878252 1 -0.00996437 - &END + 2 2 + 0.31478662 2 -6.92377020 0.96359690 + NLCC 1 + 0.274399357915869 1 58.7058349842360 + 2 + 0.30228391 1 9.57595383 + 0.36878252 1 -0.00996437 + &END GTH_POTENTIAL &END POTENTIAL - &END ATOM diff --git a/tests/ATOM/regtest-pseudo/C_nlcc_3.inp b/tests/ATOM/regtest-pseudo/C_nlcc_3.inp index a2b2653873..82691c2e7b 100644 --- a/tests/ATOM/regtest-pseudo/C_nlcc_3.inp +++ b/tests/ATOM/regtest-pseudo/C_nlcc_3.inp @@ -1,45 +1,39 @@ &GLOBAL PROGRAM_NAME ATOM &END GLOBAL + &ATOM - ELEMENT C - - RUN_TYPE PSEUDOPOTENTIAL_OPTIMIZATION - - ELECTRON_CONFIGURATION [He] 2s2 2p2 CORE [He] - + ELECTRON_CONFIGURATION [He] 2s2 2p2 + ELEMENT C MAX_ANGULAR_MOMENTUM 1 - + RUN_TYPE PSEUDOPOTENTIAL_OPTIMIZATION &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC &END METHOD &OPTIMIZATION - MAX_ITER 100 EPS_SCF 1.e-8 - &END - + MAX_ITER 100 + &END OPTIMIZATION &POTENTIAL PSEUDO_TYPE GTH >H_POTENTIAL - 2 2 - 0.31478662 2 -6.92377020 0.96359690 - NLCC 1 - 0.274399357915869 1 58.7058349842360 - 2 - 0.30228391 1 9.57595383 - 0.36878252 1 -0.00996437 - &END + 2 2 + 0.31478662 2 -6.92377020 0.96359690 + NLCC 1 + 0.274399357915869 1 58.7058349842360 + 2 + 0.30228391 1 9.57595383 + 0.36878252 1 -0.00996437 + &END GTH_POTENTIAL &END POTENTIAL - &POWELL - ACCURACY 1.e-0 - STEP_SIZE 0.75 - WEIGHT_PSIR0 0.1 - &END - + ACCURACY 1.e-0 + STEP_SIZE 0.75 + WEIGHT_PSIR0 0.1 + &END POWELL &END ATOM diff --git a/tests/ATOM/regtest-pseudo/C_nlcc_4.inp b/tests/ATOM/regtest-pseudo/C_nlcc_4.inp index d6cdc95524..24221b2d29 100644 --- a/tests/ATOM/regtest-pseudo/C_nlcc_4.inp +++ b/tests/ATOM/regtest-pseudo/C_nlcc_4.inp @@ -1,49 +1,42 @@ &GLOBAL PROGRAM_NAME ATOM &END GLOBAL + &ATOM - ELEMENT C - - RUN_TYPE PSEUDOPOTENTIAL_OPTIMIZATION - - ELECTRON_CONFIGURATION (3) [He] 2s2 2p2 CORE [He] - + ELECTRON_CONFIGURATION (3) [He] 2s2 2p2 + ELEMENT C MAX_ANGULAR_MOMENTUM 1 - - &METHOD - METHOD_TYPE UKS - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &END METHOD - &OPTIMIZATION - MAX_ITER 100 - EPS_SCF 1.e-6 - &END - + RUN_TYPE PSEUDOPOTENTIAL_OPTIMIZATION &AE_BASIS GRID_POINTS 200 &END AE_BASIS - + &METHOD + METHOD_TYPE UKS + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END METHOD + &OPTIMIZATION + EPS_SCF 1.e-6 + MAX_ITER 100 + &END OPTIMIZATION &POTENTIAL PSEUDO_TYPE GTH >H_POTENTIAL - 2 2 - 0.31478662 2 -6.92377020 0.96359690 - NLCC 1 - 0.274399357915869 1 58.7058349842360 - 2 - 0.30228391 1 9.57595383 - 0.36878252 1 -0.00996437 - &END + 2 2 + 0.31478662 2 -6.92377020 0.96359690 + NLCC 1 + 0.274399357915869 1 58.7058349842360 + 2 + 0.30228391 1 9.57595383 + 0.36878252 1 -0.00996437 + &END GTH_POTENTIAL &END POTENTIAL - &POWELL - ACCURACY 1.e-0 - STEP_SIZE 0.75 - WEIGHT_PSIR0 0.1 - &END - + ACCURACY 1.e-0 + STEP_SIZE 0.75 + WEIGHT_PSIR0 0.1 + &END POWELL &END ATOM diff --git a/tests/ATOM/regtest-pseudo/H-B3LYP-q1.inp b/tests/ATOM/regtest-pseudo/H-B3LYP-q1.inp index 9bbca82a99..49accdaa5e 100644 --- a/tests/ATOM/regtest-pseudo/H-B3LYP-q1.inp +++ b/tests/ATOM/regtest-pseudo/H-B3LYP-q1.inp @@ -1,49 +1,44 @@ &GLOBAL PROGRAM_NAME ATOM &END GLOBAL + &ATOM - ELEMENT H - - RUN_TYPE PSEUDOPOTENTIAL_OPTIMIZATION - - ELECTRON_CONFIGURATION 1s1 CORE none - MAX_ANGULAR_MOMENTUM 2 - COULOMB_INTEGRALS ANALYTIC + ELECTRON_CONFIGURATION 1s1 + ELEMENT H EXCHANGE_INTEGRALS ANALYTIC - + MAX_ANGULAR_MOMENTUM 2 + RUN_TYPE PSEUDOPOTENTIAL_OPTIMIZATION + &AE_BASIS + BASIS_TYPE GEOMETRICAL_GTO + GRID_POINTS 200 + &END AE_BASIS &METHOD - METHOD_TYPE KOHN-SHAM - RELATIVISTIC DKH(2) - &XC - &XC_FUNCTIONAL B3LYP - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + RELATIVISTIC DKH(2) + &XC + &XC_FUNCTIONAL B3LYP + &END XC_FUNCTIONAL + &END XC &END METHOD &OPTIMIZATION EPS_SCF 1.e-10 - &END - - &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO - GRID_POINTS 200 - &END AE_BASIS - &PP_BASIS - BASIS_TYPE GEOMETRICAL_GTO - &END PP_BASIS + &END OPTIMIZATION &POTENTIAL PSEUDO_TYPE GTH >H_POTENTIAL 1 - 0.20000000 2 -4.19596147 0.73049821 + 0.20000000 2 -4.19596147 0.73049821 0 - &END + &END GTH_POTENTIAL &END POTENTIAL - &POWELL - ! ACCURACY 1.e-10 - ACCURACY 1.e-0 - STEP_SIZE 0.5 - &END + ! ACCURACY 1.e-10 + ACCURACY 1.e-0 + STEP_SIZE 0.5 + &END POWELL + &PP_BASIS + BASIS_TYPE GEOMETRICAL_GTO + &END PP_BASIS &END ATOM diff --git a/tests/ATOM/regtest-pseudo/Li_NLCC.inp b/tests/ATOM/regtest-pseudo/Li_NLCC.inp index cc7e9c8a33..ff0b093bc4 100644 --- a/tests/ATOM/regtest-pseudo/Li_NLCC.inp +++ b/tests/ATOM/regtest-pseudo/Li_NLCC.inp @@ -1,65 +1,60 @@ &GLOBAL PROGRAM_NAME ATOM &END GLOBAL + &ATOM - ELEMENT Li - - RUN_TYPE PSEUDOPOTENTIAL_OPTIMIZATION - - ELECTRON_CONFIGURATION [He] 2s1 CORE [He] + ELECTRON_CONFIGURATION [He] 2s1 + ELEMENT Li MAX_ANGULAR_MOMENTUM 2 - + RUN_TYPE PSEUDOPOTENTIAL_OPTIMIZATION + &AE_BASIS + BASIS_TYPE GEOMETRICAL_GTO + &END AE_BASIS &METHOD - METHOD_TYPE KOHN-SHAM - RELATIVISTIC DKH(3) - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + RELATIVISTIC DKH(3) + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC &END METHOD &OPTIMIZATION EPS_SCF 1.e-8 - &END - - &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO - &END AE_BASIS - &PP_BASIS - BASIS_TYPE GEOMETRICAL_GTO - &END PP_BASIS + &END OPTIMIZATION &POTENTIAL + CONFINEMENT 200. 4.0 12.0 + CONFINEMENT_TYPE BARRIER PSEUDO_TYPE GTH >H_POTENTIAL - 1 0 0 0 - 0.62945358642262 2 -1.59552429936639 0.40867157960381 - NLCC 1 - 0.62741295302047 1 22.95670274799660 - 2 - 0.70551855332551 1 2.20970642447945 - 1.12054973659941 1 0.08625487394423 - &END - CONFINEMENT_TYPE BARRIER - CONFINEMENT 200. 4.0 12.0 + 1 0 0 0 + 0.62945358642262 2 -1.59552429936639 0.40867157960381 + NLCC 1 + 0.62741295302047 1 22.95670274799660 + 2 + 0.70551855332551 1 2.20970642447945 + 1.12054973659941 1 0.08625487394423 + &END GTH_POTENTIAL &END POTENTIAL - &POWELL - ACCURACY 1.e-14 - STEP_SIZE 0.1 - MAX_INIT 1 - MAX_FUN 20 - STEP_SIZE_SCALING 0.90 - WEIGHT_PSIR0 0.0 - TARGET_POT_SEMICORE [eV] 0.0300 - TARGET_POT_VALENCE [eV] 0.0030 - TARGET_POT_VIRTUAL [eV] 0.0300 - WEIGHT_POT_NODE 10.0 - WEIGHT_POT_SEMICORE 2.0 - WEIGHT_POT_VALENCE 5.0 - WEIGHT_POT_VIRTUAL 1.0 - SEMICORE_LEVEL [eV] 15.0 - PREOPT_NLCC T - NOOPT_NLCC T - &END + ACCURACY 1.e-14 + MAX_FUN 20 + MAX_INIT 1 + NOOPT_NLCC T + PREOPT_NLCC T + SEMICORE_LEVEL [eV] 15.0 + STEP_SIZE 0.1 + STEP_SIZE_SCALING 0.90 + TARGET_POT_SEMICORE [eV] 0.0300 + TARGET_POT_VALENCE [eV] 0.0030 + TARGET_POT_VIRTUAL [eV] 0.0300 + WEIGHT_POT_NODE 10.0 + WEIGHT_POT_SEMICORE 2.0 + WEIGHT_POT_VALENCE 5.0 + WEIGHT_POT_VIRTUAL 1.0 + WEIGHT_PSIR0 0.0 + &END POWELL + &PP_BASIS + BASIS_TYPE GEOMETRICAL_GTO + &END PP_BASIS &END ATOM - diff --git a/tests/ATOM/regtest-pseudo/O-B97-q6.inp b/tests/ATOM/regtest-pseudo/O-B97-q6.inp index 67bf62d065..04261fd203 100644 --- a/tests/ATOM/regtest-pseudo/O-B97-q6.inp +++ b/tests/ATOM/regtest-pseudo/O-B97-q6.inp @@ -1,58 +1,53 @@ &GLOBAL PROGRAM_NAME ATOM &END GLOBAL + &ATOM - ELEMENT O - - RUN_TYPE PSEUDOPOTENTIAL_OPTIMIZATION - - ELECTRON_CONFIGURATION [He] 2s2 2p4 CORE [He] - MAX_ANGULAR_MOMENTUM 2 - COULOMB_INTEGRALS ANALYTIC + ELECTRON_CONFIGURATION [He] 2s2 2p4 + ELEMENT O EXCHANGE_INTEGRALS ANALYTIC - + MAX_ANGULAR_MOMENTUM 2 + RUN_TYPE PSEUDOPOTENTIAL_OPTIMIZATION + &AE_BASIS + BASIS_TYPE GEOMETRICAL_GTO + GRID_POINTS 100 + &END AE_BASIS &METHOD - METHOD_TYPE KOHN-SHAM - RELATIVISTIC DKH(2) - &XC - &XC_FUNCTIONAL - &BECKE97 - PARAMETRIZATION B97GRIMME - &END - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + RELATIVISTIC DKH(2) + &XC + &XC_FUNCTIONAL + &BECKE97 + PARAMETRIZATION B97GRIMME + &END BECKE97 + &END XC_FUNCTIONAL + &END XC &END METHOD &OPTIMIZATION EPS_SCF 1.e-10 - &END - &PRINT - &BASIS_SET - &END - &END - - &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO - GRID_POINTS 100 - &END AE_BASIS - &PP_BASIS - BASIS_TYPE GEOMETRICAL_GTO - &END PP_BASIS + &END OPTIMIZATION &POTENTIAL PSEUDO_TYPE GTH >H_POTENTIAL - 2 4 0 0 - 0.241474531885 2 -16.691805741058 2.494605958440 - 1 - 0.220838245905 1 18.355844903927 - &END + 2 4 0 0 + 0.241474531885 2 -16.691805741058 2.494605958440 + 1 + 0.220838245905 1 18.355844903927 + &END GTH_POTENTIAL &END POTENTIAL - &POWELL - ! ACCURACY 1.e-12 - ACCURACY 1.e-0 - STEP_SIZE 0.25 - WEIGHT_PSIR0 0.1 - &END + ! ACCURACY 1.e-12 + ACCURACY 1.e-0 + STEP_SIZE 0.25 + WEIGHT_PSIR0 0.1 + &END POWELL + &PP_BASIS + BASIS_TYPE GEOMETRICAL_GTO + &END PP_BASIS + &PRINT + &BASIS_SET + &END BASIS_SET + &END PRINT &END ATOM diff --git a/tests/ATOM/regtest-pseudo/O-PBE0-q6.inp b/tests/ATOM/regtest-pseudo/O-PBE0-q6.inp index df9fb36b55..61b9c57b26 100644 --- a/tests/ATOM/regtest-pseudo/O-PBE0-q6.inp +++ b/tests/ATOM/regtest-pseudo/O-PBE0-q6.inp @@ -1,57 +1,52 @@ &GLOBAL PROGRAM_NAME ATOM &END GLOBAL + &ATOM - ELEMENT O - - RUN_TYPE PSEUDOPOTENTIAL_OPTIMIZATION - - ELECTRON_CONFIGURATION [He] 2s2 2p4 CORE [He] - MAX_ANGULAR_MOMENTUM 2 - COULOMB_INTEGRALS ANALYTIC + ELECTRON_CONFIGURATION [He] 2s2 2p4 + ELEMENT O EXCHANGE_INTEGRALS ANALYTIC - + MAX_ANGULAR_MOMENTUM 2 + RUN_TYPE PSEUDOPOTENTIAL_OPTIMIZATION + &AE_BASIS + BASIS_TYPE GEOMETRICAL_GTO + GRID_POINTS 200 + &END AE_BASIS &METHOD - METHOD_TYPE KOHN-SHAM - RELATIVISTIC DKH(2) - &XC - &XC_FUNCTIONAL PBE0 - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + RELATIVISTIC DKH(2) + &XC + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL + &END XC &END METHOD &OPTIMIZATION EPS_SCF 1.e-05 - &END - &PRINT - &BASIS_SET - &END - &END - - &AE_BASIS - BASIS_TYPE GEOMETRICAL_GTO - GRID_POINTS 200 - &END AE_BASIS - &PP_BASIS - BASIS_TYPE GEOMETRICAL_GTO - GRID_POINTS 200 - &END PP_BASIS + &END OPTIMIZATION &POTENTIAL PSEUDO_TYPE GTH >H_POTENTIAL - 2 4 - 0.24455430 2 -16.66721480 2.48731132 - 2 - 0.22095592 1 18.33745811 - 0.21133247 0 - &END + 2 4 + 0.24455430 2 -16.66721480 2.48731132 + 2 + 0.22095592 1 18.33745811 + 0.21133247 0 + &END GTH_POTENTIAL &END POTENTIAL - &POWELL - ! ACCURACY 1.e-10 - ACCURACY 1.e-0 - STEP_SIZE 0.5 - WEIGHT_PSIR0 0.1 - &END + ! ACCURACY 1.e-10 + ACCURACY 1.e-0 + STEP_SIZE 0.5 + WEIGHT_PSIR0 0.1 + &END POWELL + &PP_BASIS + BASIS_TYPE GEOMETRICAL_GTO + GRID_POINTS 200 + &END PP_BASIS + &PRINT + &BASIS_SET + &END BASIS_SET + &END PRINT &END ATOM diff --git a/tests/ATOM/regtest-pseudo/O_KG.inp b/tests/ATOM/regtest-pseudo/O_KG.inp index 869fc43852..e2f6a9307f 100644 --- a/tests/ATOM/regtest-pseudo/O_KG.inp +++ b/tests/ATOM/regtest-pseudo/O_KG.inp @@ -1,20 +1,23 @@ &GLOBAL - PROJECT O PROGRAM_NAME ATOM + PROJECT O &END GLOBAL + &ATOM - ELEMENT O - ELECTRON_CONFIGURATION CORE 2s2 2p4 CORE [He] + ELECTRON_CONFIGURATION CORE 2s2 2p4 + ELEMENT O MAX_ANGULAR_MOMENTUM 2 &METHOD - METHOD_TYPE KOHN-SHAM + METHOD_TYPE KOHN-SHAM &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &END METHOD &POTENTIAL + CONFINEMENT 1.0 2.87 4.0 + CONFINEMENT_TYPE POLYNOM PSEUDO_TYPE GTH >H_POTENTIAL 2 4 @@ -22,20 +25,18 @@ 2 0.22095592 1 18.33745811 0.21133247 0 - &END - CONFINEMENT_TYPE POLYNOM - CONFINEMENT 1.0 2.87 4.0 + &END GTH_POTENTIAL &END POTENTIAL + &POWELL + MAX_FUN 10000 + &END POWELL &PP_BASIS BASIS_TYPE GEOMETRICAL_GTO &END PP_BASIS - &POWELL - MAX_FUN 10000 - &END &PRINT &FIT_KGPOT - NUM_GAUSSIAN 2 - NUM_POLYNOM 1 - &END + NUM_GAUSSIAN 2 + NUM_POLYNOM 1 + &END FIT_KGPOT &END PRINT &END ATOM diff --git a/tests/ATOM/regtest-pseudo/ecp1.inp b/tests/ATOM/regtest-pseudo/ecp1.inp index e8a431baea..22d3ce8768 100644 --- a/tests/ATOM/regtest-pseudo/ecp1.inp +++ b/tests/ATOM/regtest-pseudo/ecp1.inp @@ -1,35 +1,24 @@ &GLOBAL PROGRAM_NAME ATOM &END GLOBAL + &ATOM - ELEMENT C - - RUN_TYPE ENERGY - - ELECTRON_CONFIGURATION CORE 2s2 2p2 CORE [He] - + ELECTRON_CONFIGURATION CORE 2s2 2p2 + ELEMENT C MAX_ANGULAR_MOMENTUM 1 - + RUN_TYPE ENERGY &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC &END METHOD - &OPTIMIZATION - MAX_ITER 100 EPS_SCF 1.e-6 - &END - &PRINT - &POTENTIAL - &END POTENTIAL - &SEPARABLE_GAUSSIAN_PSEUDO - &END - &END PRINT - + MAX_ITER 100 + &END OPTIMIZATION &POTENTIAL PSEUDO_TYPE ECP &ECP @@ -44,5 +33,10 @@ 2 5.961796000 -9.454318000 &END ECP &END POTENTIAL - + &PRINT + &POTENTIAL + &END POTENTIAL + &SEPARABLE_GAUSSIAN_PSEUDO + &END SEPARABLE_GAUSSIAN_PSEUDO + &END PRINT &END ATOM diff --git a/tests/ATOM/regtest-pseudo/ecp2.inp b/tests/ATOM/regtest-pseudo/ecp2.inp index b4892f3af2..5efc1bf9b4 100644 --- a/tests/ATOM/regtest-pseudo/ecp2.inp +++ b/tests/ATOM/regtest-pseudo/ecp2.inp @@ -1,39 +1,33 @@ &GLOBAL PROGRAM_NAME ATOM &END GLOBAL + &ATOM - ELEMENT C - - RUN_TYPE ENERGY - - ELECTRON_CONFIGURATION CORE 2s2 2p2 CORE [He] - + ELECTRON_CONFIGURATION CORE 2s2 2p2 + ELEMENT C MAX_ANGULAR_MOMENTUM 1 - + RUN_TYPE ENERGY &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC &END METHOD - &OPTIMIZATION - MAX_ITER 100 EPS_SCF 1.e-6 - &END - &PRINT - &POTENTIAL - &END POTENTIAL - &SEPARABLE_GAUSSIAN_PSEUDO - &END - &END PRINT - + MAX_ITER 100 + &END OPTIMIZATION &POTENTIAL - PSEUDO_TYPE ECP - POTENTIAL_NAME Stuttgart_RLC_ECP POTENTIAL_FILE_NAME ECP_POTENTIALS + POTENTIAL_NAME Stuttgart_RLC_ECP + PSEUDO_TYPE ECP &END POTENTIAL - + &PRINT + &POTENTIAL + &END POTENTIAL + &SEPARABLE_GAUSSIAN_PSEUDO + &END SEPARABLE_GAUSSIAN_PSEUDO + &END PRINT &END ATOM diff --git a/tests/ATOM/regtest-pseudo/ecp3.inp b/tests/ATOM/regtest-pseudo/ecp3.inp index d650396d83..c5c3b90673 100644 --- a/tests/ATOM/regtest-pseudo/ecp3.inp +++ b/tests/ATOM/regtest-pseudo/ecp3.inp @@ -1,39 +1,33 @@ &GLOBAL PROGRAM_NAME ATOM &END GLOBAL + &ATOM - ELEMENT Rn - - RUN_TYPE ENERGY - - ELECTRON_CONFIGURATION CORE 6s2 6p6 CORE [Xe] 4f14 5d10 - + ELECTRON_CONFIGURATION CORE 6s2 6p6 + ELEMENT Rn MAX_ANGULAR_MOMENTUM 4 - + RUN_TYPE ENERGY &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC &END METHOD - &OPTIMIZATION - MAX_ITER 100 EPS_SCF 1.e-6 - &END - &PRINT - &POTENTIAL - &END POTENTIAL - &SEPARABLE_GAUSSIAN_PSEUDO - &END - &END PRINT - + MAX_ITER 100 + &END OPTIMIZATION &POTENTIAL - PSEUDO_TYPE ECP - POTENTIAL_NAME Stuttgart_RLC_ECP POTENTIAL_FILE_NAME ECP_POTENTIALS + POTENTIAL_NAME Stuttgart_RLC_ECP + PSEUDO_TYPE ECP &END POTENTIAL - + &PRINT + &POTENTIAL + &END POTENTIAL + &SEPARABLE_GAUSSIAN_PSEUDO + &END SEPARABLE_GAUSSIAN_PSEUDO + &END PRINT &END ATOM diff --git a/tests/ATOM/regtest-pseudo/upf1.inp b/tests/ATOM/regtest-pseudo/upf1.inp index 409b0fd934..15123636eb 100644 --- a/tests/ATOM/regtest-pseudo/upf1.inp +++ b/tests/ATOM/regtest-pseudo/upf1.inp @@ -1,37 +1,30 @@ &GLOBAL PROGRAM_NAME ATOM &END GLOBAL + &ATOM - ELEMENT C - - RUN_TYPE ENERGY - - ELECTRON_CONFIGURATION CORE 2s2 2p2 CORE [He] - + ELECTRON_CONFIGURATION CORE 2s2 2p2 + ELEMENT C MAX_ANGULAR_MOMENTUM 1 - + RUN_TYPE ENERGY &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL BLYP - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &END XC &END METHOD - &OPTIMIZATION - MAX_ITER 100 EPS_SCF 1.e-6 - &END - + MAX_ITER 100 + &END OPTIMIZATION &POTENTIAL - PSEUDO_TYPE UPF POTENTIAL_FILE_NAME C.blyp-hgh.UPF + PSEUDO_TYPE UPF &END POTENTIAL - &PRINT &SEPARABLE_GAUSSIAN_PSEUDO - &END - &END - + &END SEPARABLE_GAUSSIAN_PSEUDO + &END PRINT &END ATOM diff --git a/tests/ATOM/regtest-pseudo/upf2.inp b/tests/ATOM/regtest-pseudo/upf2.inp index 8ae1f01792..7f93c1ca15 100644 --- a/tests/ATOM/regtest-pseudo/upf2.inp +++ b/tests/ATOM/regtest-pseudo/upf2.inp @@ -1,38 +1,30 @@ &GLOBAL PROGRAM_NAME ATOM &END GLOBAL + &ATOM - ELEMENT C - - RUN_TYPE ENERGY - - ELECTRON_CONFIGURATION CORE 2s2 2p2 CORE [He] - + ELECTRON_CONFIGURATION CORE 2s2 2p2 + ELEMENT C MAX_ANGULAR_MOMENTUM 1 - + RUN_TYPE ENERGY &METHOD - METHOD_TYPE KOHN-SHAM - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC &END METHOD - &OPTIMIZATION - MAX_ITER 100 EPS_SCF 1.e-6 - &END - + MAX_ITER 100 + &END OPTIMIZATION &POTENTIAL - PSEUDO_TYPE UPF POTENTIAL_FILE_NAME C.pbe-mt_fhi.UPF + PSEUDO_TYPE UPF &END POTENTIAL - &PRINT - &SEPARABLE_GAUSSIAN_PSEUDO - &END - &END - - + &SEPARABLE_GAUSSIAN_PSEUDO + &END SEPARABLE_GAUSSIAN_PSEUDO + &END PRINT &END ATOM diff --git a/tests/DFTB/regtest-debug/ch2o_t01.inp b/tests/DFTB/regtest-debug/ch2o_t01.inp index bbf409cff4..6fc918a1dd 100644 --- a/tests/DFTB/regtest-debug/ch2o_t01.inp +++ b/tests/DFTB/regtest-debug/ch2o_t01.inp @@ -1,35 +1,50 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH2O + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.0002 + DEBUG_DIPOLE T + DEBUG_FORCES F + DEBUG_POLARIZABILITY F + DEBUG_STRESS_TENSOR F + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL &DFT + &EFIELD + &END EFIELD + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS METHOD DFTB &DFTB - SELF_CONSISTENT T - DISPERSION F - ORTHOGONAL_BASIS F - DO_EWALD F + DISPERSION F + DO_EWALD F + ORTHOGONAL_BASIS F + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc &END PARAMETER &END DFTB &END QS &SCF - SCF_GUESS MOPAC - MAX_SCF 100 EPS_SCF 1.e-8 + MAX_SCF 100 + SCF_GUESS MOPAC &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.2 - &END + ALPHA 0.2 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF - &EFIELD - &END - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT &SUBSYS &CELL @@ -37,23 +52,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH2O - RUN_TYPE DEBUG - PRINT_LEVEL LOW -&END GLOBAL -&DEBUG - DEBUG_FORCES F - DEBUG_STRESS_TENSOR F - DEBUG_DIPOLE T - DEBUG_POLARIZABILITY F - STOP_ON_MISMATCH T - DE 0.0002 -&END diff --git a/tests/DFTB/regtest-debug/ch2o_t02.inp b/tests/DFTB/regtest-debug/ch2o_t02.inp index 85a9759b43..03d57bd3d2 100644 --- a/tests/DFTB/regtest-debug/ch2o_t02.inp +++ b/tests/DFTB/regtest-debug/ch2o_t02.inp @@ -1,35 +1,50 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH2O + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.0002 + DEBUG_DIPOLE T + DEBUG_FORCES F + DEBUG_POLARIZABILITY F + DEBUG_STRESS_TENSOR F + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL &DFT + &EFIELD + &END EFIELD + &PRINT + &MOMENTS ON + PERIODIC .TRUE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS METHOD DFTB &DFTB - SELF_CONSISTENT T - DISPERSION F - ORTHOGONAL_BASIS F - DO_EWALD F + DISPERSION F + DO_EWALD F + ORTHOGONAL_BASIS F + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc &END PARAMETER &END DFTB &END QS &SCF - SCF_GUESS MOPAC - MAX_SCF 100 EPS_SCF 1.e-8 + MAX_SCF 100 + SCF_GUESS MOPAC &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.2 - &END + ALPHA 0.2 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF - &EFIELD - &END - &PRINT - &MOMENTS ON - PERIODIC .TRUE. - REFERENCE COM - &END - &END &END DFT &SUBSYS &CELL @@ -37,23 +52,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH2O - RUN_TYPE DEBUG - PRINT_LEVEL LOW -&END GLOBAL -&DEBUG - DEBUG_FORCES F - DEBUG_STRESS_TENSOR F - DEBUG_DIPOLE T - DEBUG_POLARIZABILITY F - STOP_ON_MISMATCH T - DE 0.0002 -&END diff --git a/tests/DFTB/regtest-debug/ch2o_t03.inp b/tests/DFTB/regtest-debug/ch2o_t03.inp index b2a7c78e21..fcba24f97b 100644 --- a/tests/DFTB/regtest-debug/ch2o_t03.inp +++ b/tests/DFTB/regtest-debug/ch2o_t03.inp @@ -1,65 +1,67 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH2O + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.0002 + DEBUG_DIPOLE T + DEBUG_FORCES F + DEBUG_POLARIZABILITY F + DEBUG_STRESS_TENSOR F + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL &DFT + &EFIELD + &END EFIELD + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX 25 + &END EWALD + &END POISSON + &PRINT + &MOMENTS ON + PERIODIC .TRUE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS METHOD DFTB &DFTB - SELF_CONSISTENT T - DISPERSION F - ORTHOGONAL_BASIS F - DO_EWALD T + DISPERSION F + DO_EWALD T + ORTHOGONAL_BASIS F + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc &END PARAMETER &END DFTB &END QS - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX 25 - &END EWALD - &END POISSON &SCF - SCF_GUESS MOPAC - MAX_SCF 100 EPS_SCF 1.e-8 + MAX_SCF 100 + SCF_GUESS MOPAC &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.2 - &END + ALPHA 0.2 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF - &EFIELD - &END - &PRINT - &MOMENTS ON - PERIODIC .TRUE. - REFERENCE COM - &END - &END &END DFT &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH2O - RUN_TYPE DEBUG - PRINT_LEVEL LOW -&END GLOBAL -&DEBUG - DEBUG_FORCES F - DEBUG_STRESS_TENSOR F - DEBUG_DIPOLE T - DEBUG_POLARIZABILITY F - STOP_ON_MISMATCH T - DE 0.0002 -&END diff --git a/tests/DFTB/regtest-debug/ch2o_t04.inp b/tests/DFTB/regtest-debug/ch2o_t04.inp index 8114a1df4a..7b415b2828 100644 --- a/tests/DFTB/regtest-debug/ch2o_t04.inp +++ b/tests/DFTB/regtest-debug/ch2o_t04.inp @@ -1,42 +1,57 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH2O + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.0002 + DEBUG_DIPOLE T + DEBUG_FORCES F + DEBUG_POLARIZABILITY F + DEBUG_STRESS_TENSOR F + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL &DFT + &EFIELD + &END EFIELD + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX 25 + &END EWALD + &END POISSON + &PRINT + &MOMENTS ON + PERIODIC .TRUE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS METHOD DFTB &DFTB - SELF_CONSISTENT T - DISPERSION F - ORTHOGONAL_BASIS F - DO_EWALD T + DISPERSION F + DO_EWALD T + ORTHOGONAL_BASIS F + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc &END PARAMETER &END DFTB &END QS - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX 25 - &END EWALD - &END POISSON &SCF - SCF_GUESS MOPAC - MAX_SCF 100 EPS_SCF 1.e-8 + MAX_SCF 100 + SCF_GUESS MOPAC &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.2 - &END + ALPHA 0.2 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF - &EFIELD - &END - &PRINT - &MOMENTS ON - PERIODIC .TRUE. - REFERENCE COM - &END - &END &END DFT &SUBSYS &CELL @@ -44,23 +59,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH2O - RUN_TYPE DEBUG - PRINT_LEVEL LOW -&END GLOBAL -&DEBUG - DEBUG_FORCES F - DEBUG_STRESS_TENSOR F - DEBUG_DIPOLE T - DEBUG_POLARIZABILITY F - STOP_ON_MISMATCH T - DE 0.0002 -&END diff --git a/tests/DFTB/regtest-nonscc/MoS.inp b/tests/DFTB/regtest-nonscc/MoS.inp index 73c61a9e06..90c40c9618 100644 --- a/tests/DFTB/regtest-nonscc/MoS.inp +++ b/tests/DFTB/regtest-nonscc/MoS.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL low + PROJECT MoS +&END GLOBAL + #CPQA INCLUDE DFTB/nonscc/nonscc_parameter #CPQA INCLUDE uff_table #CPQA INCLUDE DFTB/nonscc/mos @@ -9,25 +14,25 @@ &QS METHOD DFTB &DFTB - SELF_CONSISTENT F - DISPERSION T - ORTHOGONAL_BASIS F + DISPERSION T + ORTHOGONAL_BASIS F + SELF_CONSISTENT F &PARAMETER - PARAM_FILE_PATH DFTB/nonscc - SK_FILE Mo Mo momo - SK_FILE Mo S mos - SK_FILE S Mo smo - SK_FILE S S ss - UFF_FORCE_FIELD ../uff_table + PARAM_FILE_PATH DFTB/nonscc + SK_FILE Mo Mo momo + SK_FILE Mo S mos + SK_FILE S Mo smo + SK_FILE S S ss + UFF_FORCE_FIELD ../uff_table &END PARAMETER &END DFTB &END QS &SCF SCF_GUESS NONE &MIXING - METHOD DIRECT_P_MIXING - ALPHA 1. - &END + ALPHA 1. + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &END DFT &SUBSYS @@ -36,12 +41,8 @@ PERIODIC NONE &END CELL &COORD -Mo 0.000000 0.00000 0.00000 -S 1.500000 0.00000 0.00000 + Mo 0.000000 0.00000 0.00000 + S 1.500000 0.00000 0.00000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT MoS -PRINT_LEVEL low -&END GLOBAL diff --git a/tests/DFTB/regtest-nonscc/MoS_atprop.inp b/tests/DFTB/regtest-nonscc/MoS_atprop.inp index 5fbb78230e..5548e7d2e7 100644 --- a/tests/DFTB/regtest-nonscc/MoS_atprop.inp +++ b/tests/DFTB/regtest-nonscc/MoS_atprop.inp @@ -1,46 +1,47 @@ +&GLOBAL + PRINT_LEVEL low + PROJECT MoS +&END GLOBAL + &FORCE_EVAL - &PROPERTIES - &ATOMIC - ENERGY - &END ATOMIC - &END PROPERTIES &DFT &QS METHOD DFTB &DFTB - SELF_CONSISTENT F - DISPERSION T - ORTHOGONAL_BASIS F + DISPERSION T + ORTHOGONAL_BASIS F + SELF_CONSISTENT F &PARAMETER - PARAM_FILE_PATH DFTB/nonscc - SK_FILE Mo Mo momo - SK_FILE Mo S mos - SK_FILE S Mo smo - SK_FILE S S ss - UFF_FORCE_FIELD ../uff_table + PARAM_FILE_PATH DFTB/nonscc + SK_FILE Mo Mo momo + SK_FILE Mo S mos + SK_FILE S Mo smo + SK_FILE S S ss + UFF_FORCE_FIELD ../uff_table &END PARAMETER &END DFTB &END QS &SCF SCF_GUESS NONE &MIXING - METHOD DIRECT_P_MIXING - ALPHA 1. - &END + ALPHA 1. + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &END DFT + &PROPERTIES + &ATOMIC + ENERGY + &END ATOMIC + &END PROPERTIES &SUBSYS &CELL ABC 100.0 100.0 100.0 PERIODIC NONE &END CELL &COORD -Mo 0.000000 0.00000 0.00000 -S 1.500000 0.00000 0.00000 + Mo 0.000000 0.00000 0.00000 + S 1.500000 0.00000 0.00000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT MoS -PRINT_LEVEL low -&END GLOBAL diff --git a/tests/DFTB/regtest-nonscc/ch2o-1.inp b/tests/DFTB/regtest-nonscc/ch2o-1.inp index 2022cd6939..776d046c41 100644 --- a/tests/DFTB/regtest-nonscc/ch2o-1.inp +++ b/tests/DFTB/regtest-nonscc/ch2o-1.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ch2o-1 + RUN_TYPE ENERGY +&END GLOBAL + #CPQA INCLUDE DFTB/nonscc/nonscc_parameter #CPQA INCLUDE uff_table #CPQA INCLUDE DFTB/nonscc/oo @@ -12,28 +18,28 @@ &QS METHOD DFTB &DFTB - SELF_CONSISTENT F - DISPERSION F - ORTHOGONAL_BASIS F + DISPERSION F + ORTHOGONAL_BASIS F + SELF_CONSISTENT F &PARAMETER - PARAM_FILE_PATH DFTB/nonscc - PARAM_FILE_NAME nonscc_parameter - UFF_FORCE_FIELD uff_table + PARAM_FILE_NAME nonscc_parameter + PARAM_FILE_PATH DFTB/nonscc + UFF_FORCE_FIELD uff_table &END PARAMETER &END DFTB &END QS &SCF + MAX_SCF 2 SCF_GUESS NONE &MIXING - METHOD DIRECT_P_MIXING - ALPHA 1. - &END - MAX_SCF 2 + ALPHA 1. + METHOD DIRECT_P_MIXING + &END MIXING &PRINT &RESTART FILENAME =RESTART - &END - &END + &END RESTART + &END PRINT &END SCF &END DFT &SUBSYS @@ -42,15 +48,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ch2o-1 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/DFTB/regtest-nonscc/ch2o-2.inp b/tests/DFTB/regtest-nonscc/ch2o-2.inp index 5e9ccc0557..9198e9286a 100644 --- a/tests/DFTB/regtest-nonscc/ch2o-2.inp +++ b/tests/DFTB/regtest-nonscc/ch2o-2.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ch2o-2 + RUN_TYPE GEO_OPT +&END GLOBAL + #CPQA INCLUDE DFTB/nonscc/nonscc_parameter #CPQA INCLUDE uff_table #CPQA INCLUDE DFTB/nonscc/oo @@ -12,28 +18,28 @@ &QS METHOD DFTB &DFTB - SELF_CONSISTENT F - DISPERSION F - ORTHOGONAL_BASIS F + DISPERSION F + ORTHOGONAL_BASIS F + SELF_CONSISTENT F &PARAMETER - PARAM_FILE_PATH DFTB/nonscc - PARAM_FILE_NAME nonscc_parameter - UFF_FORCE_FIELD uff_table + PARAM_FILE_NAME nonscc_parameter + PARAM_FILE_PATH DFTB/nonscc + UFF_FORCE_FIELD uff_table &END PARAMETER &END DFTB &END QS &SCF + MAX_SCF 2 SCF_GUESS NONE &MIXING - METHOD DIRECT_P_MIXING - ALPHA 1. - &END - MAX_SCF 2 + ALPHA 1. + METHOD DIRECT_P_MIXING + &END MIXING &PRINT &RESTART FILENAME =RESTART - &END - &END + &END RESTART + &END PRINT &END SCF &END DFT &SUBSYS @@ -42,15 +48,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ch2o-2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/DFTB/regtest-nonscc/ch2o-3.inp b/tests/DFTB/regtest-nonscc/ch2o-3.inp index aad29178ff..4b43dc9537 100644 --- a/tests/DFTB/regtest-nonscc/ch2o-3.inp +++ b/tests/DFTB/regtest-nonscc/ch2o-3.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH2O-1 + RUN_TYPE GEO_OPT +&END GLOBAL + #CPQA INCLUDE DFTB/nonscc/nonscc_parameter #CPQA INCLUDE uff_table #CPQA INCLUDE DFTB/nonscc/oo @@ -12,28 +18,28 @@ &QS METHOD DFTB &DFTB - SELF_CONSISTENT F - DISPERSION T - ORTHOGONAL_BASIS F + DISPERSION T + ORTHOGONAL_BASIS F + SELF_CONSISTENT F &PARAMETER - PARAM_FILE_PATH DFTB/nonscc - PARAM_FILE_NAME nonscc_parameter - UFF_FORCE_FIELD ../uff_table + PARAM_FILE_NAME nonscc_parameter + PARAM_FILE_PATH DFTB/nonscc + UFF_FORCE_FIELD ../uff_table &END PARAMETER &END DFTB &END QS &SCF + MAX_SCF 2 SCF_GUESS NONE &MIXING - METHOD DIRECT_P_MIXING - ALPHA 1. - &END - MAX_SCF 2 + ALPHA 1. + METHOD DIRECT_P_MIXING + &END MIXING &PRINT &RESTART FILENAME =RESTART-ch2o-3 - &END - &END + &END RESTART + &END PRINT &END SCF &END DFT &SUBSYS @@ -42,15 +48,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH2O-1 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/DFTB/regtest-nonscc/ch2o-r.inp b/tests/DFTB/regtest-nonscc/ch2o-r.inp index 0e22175988..e527a19923 100644 --- a/tests/DFTB/regtest-nonscc/ch2o-r.inp +++ b/tests/DFTB/regtest-nonscc/ch2o-r.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH2O-1 + RUN_TYPE GEO_OPT +&END GLOBAL + #CPQA DEPENDS ch2o-3.inp #CPQA INCLUDE DFTB/nonscc/nonscc_parameter #CPQA INCLUDE uff_table @@ -10,32 +16,32 @@ #CPQA INCLUDE DFTB/nonscc/hh &FORCE_EVAL &DFT - RESTART_FILE_NAME RESTART-ch2o-3 + RESTART_FILE_NAME RESTART-ch2o-3 &QS METHOD DFTB &DFTB - SELF_CONSISTENT F - DISPERSION T - ORTHOGONAL_BASIS F + DISPERSION T + ORTHOGONAL_BASIS F + SELF_CONSISTENT F &PARAMETER - PARAM_FILE_PATH DFTB/nonscc - PARAM_FILE_NAME nonscc_parameter - UFF_FORCE_FIELD ../uff_table + PARAM_FILE_NAME nonscc_parameter + PARAM_FILE_PATH DFTB/nonscc + UFF_FORCE_FIELD ../uff_table &END PARAMETER &END DFTB &END QS &SCF + MAX_SCF 2 SCF_GUESS RESTART &MIXING - METHOD DIRECT_P_MIXING - ALPHA 1. - &END - MAX_SCF 2 + ALPHA 1. + METHOD DIRECT_P_MIXING + &END MIXING &PRINT &RESTART FILENAME =RESTART - &END - &END + &END RESTART + &END PRINT &END SCF &END DFT &SUBSYS @@ -44,15 +50,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH2O-1 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/DFTB/regtest-nonscc/ch2o_atprop.inp b/tests/DFTB/regtest-nonscc/ch2o_atprop.inp index 7f4e37da13..c899795f08 100644 --- a/tests/DFTB/regtest-nonscc/ch2o_atprop.inp +++ b/tests/DFTB/regtest-nonscc/ch2o_atprop.inp @@ -1,52 +1,53 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ch2o-1 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL - &PROPERTIES - &ATOMIC - ENERGY - &END ATOMIC - &END PROPERTIES &DFT &QS METHOD DFTB &DFTB - SELF_CONSISTENT F - DISPERSION T - ORTHOGONAL_BASIS F + DISPERSION T + ORTHOGONAL_BASIS F + SELF_CONSISTENT F &PARAMETER - PARAM_FILE_PATH DFTB/nonscc - PARAM_FILE_NAME nonscc_parameter - UFF_FORCE_FIELD ../uff_table + PARAM_FILE_NAME nonscc_parameter + PARAM_FILE_PATH DFTB/nonscc + UFF_FORCE_FIELD ../uff_table &END PARAMETER &END DFTB &END QS &SCF + MAX_SCF 2 SCF_GUESS ATOMIC &MIXING - METHOD DIRECT_P_MIXING - ALPHA 1. - &END - MAX_SCF 2 + ALPHA 1. + METHOD DIRECT_P_MIXING + &END MIXING &PRINT &RESTART FILENAME =RESTART - &END - &END + &END RESTART + &END PRINT &END SCF &END DFT + &PROPERTIES + &ATOMIC + ENERGY + &END ATOMIC + &END PROPERTIES &SUBSYS &CELL ABC 20.0 20.0 20.0 PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ch2o-1 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/DFTB/regtest-nonscc/co2_1.inp b/tests/DFTB/regtest-nonscc/co2_1.inp index 8abcf0a4a9..ca963dc059 100644 --- a/tests/DFTB/regtest-nonscc/co2_1.inp +++ b/tests/DFTB/regtest-nonscc/co2_1.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL HIGH + PROJECT coo + RUN_TYPE ENERGY_FORCE +&END GLOBAL + #CPQA INCLUDE DFTB/nonscc/nonscc_parameter #CPQA INCLUDE uff_table #CPQA INCLUDE DFTB/nonscc/hh @@ -6,22 +12,22 @@ &QS METHOD DFTB &DFTB - SELF_CONSISTENT F + SELF_CONSISTENT F &PARAMETER - PARAM_FILE_PATH DFTB/nonscc - SK_FILE O O oo - SK_FILE C C cc - SK_FILE C O co - SK_FILE O C oc + PARAM_FILE_PATH DFTB/nonscc + SK_FILE O O oo + SK_FILE C C cc + SK_FILE C O co + SK_FILE O C oc &END PARAMETER &END DFTB &END QS &SCF SCF_GUESS NONE &MIXING - METHOD DIRECT_P_MIXING - ALPHA 1. - &END + ALPHA 1. + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &END DFT &SUBSYS @@ -36,8 +42,3 @@ &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT coo - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL HIGH -&END GLOBAL diff --git a/tests/DFTB/regtest-nonscc/co2_2.inp b/tests/DFTB/regtest-nonscc/co2_2.inp index 0afd2a749a..0b4d835521 100644 --- a/tests/DFTB/regtest-nonscc/co2_2.inp +++ b/tests/DFTB/regtest-nonscc/co2_2.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL HIGH + PROJECT coo + RUN_TYPE ENERGY_FORCE +&END GLOBAL + #CPQA INCLUDE DFTB/nonscc/nonscc_parameter #CPQA INCLUDE uff_table #CPQA INCLUDE DFTB/nonscc/hh @@ -6,22 +12,22 @@ &QS METHOD DFTB &DFTB - SELF_CONSISTENT F + SELF_CONSISTENT F &PARAMETER - PARAM_FILE_PATH DFTB/nonscc - SK_FILE O O oo - SK_FILE C C cc - SK_FILE C O co - SK_FILE O C oc + PARAM_FILE_PATH DFTB/nonscc + SK_FILE O O oo + SK_FILE C C cc + SK_FILE C O co + SK_FILE O C oc &END PARAMETER &END DFTB &END QS &SCF SCF_GUESS NONE &MIXING - METHOD DIRECT_P_MIXING - ALPHA 1. - &END + ALPHA 1. + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &END DFT &SUBSYS @@ -36,8 +42,3 @@ &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT coo - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL HIGH -&END GLOBAL diff --git a/tests/DFTB/regtest-nonscc/co2_3.inp b/tests/DFTB/regtest-nonscc/co2_3.inp index 1f0c53ded9..fd36638bde 100644 --- a/tests/DFTB/regtest-nonscc/co2_3.inp +++ b/tests/DFTB/regtest-nonscc/co2_3.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL HIGH + PROJECT coo + RUN_TYPE ENERGY_FORCE +&END GLOBAL + #CPQA INCLUDE DFTB/nonscc/nonscc_parameter #CPQA INCLUDE uff_table #CPQA INCLUDE DFTB/nonscc/hh @@ -6,31 +12,25 @@ &QS METHOD DFTB &DFTB - SELF_CONSISTENT F + SELF_CONSISTENT F &PARAMETER - PARAM_FILE_PATH DFTB/nonscc - SK_FILE O O oo - SK_FILE C C cc - SK_FILE C O co - SK_FILE O C oc + PARAM_FILE_PATH DFTB/nonscc + SK_FILE O O oo + SK_FILE C C cc + SK_FILE C O co + SK_FILE O C oc &END PARAMETER &END DFTB &END QS &SCF SCF_GUESS NONE &MIXING - METHOD DIRECT_P_MIXING - ALPHA 1. - &END + ALPHA 1. + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &END DFT &SUBSYS - &KIND O - LMAX_DFTB 1 - &END KIND - &KIND C - LMAX_DFTB 1 - &END KIND &CELL ABC 20.0 20.0 20.0 PERIODIC NONE @@ -40,10 +40,11 @@ O 0.0 0.0 +1.2 O 0.0 0.0 -1.2 &END COORD + &KIND O + LMAX_DFTB 1 + &END KIND + &KIND C + LMAX_DFTB 1 + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT coo - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL HIGH -&END GLOBAL diff --git a/tests/DFTB/regtest-nonscc/h2-1.inp b/tests/DFTB/regtest-nonscc/h2-1.inp index c2af3beeaf..2d965fa140 100644 --- a/tests/DFTB/regtest-nonscc/h2-1.inp +++ b/tests/DFTB/regtest-nonscc/h2-1.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL HIGH + PROJECT h2-1 + RUN_TYPE ENERGY +&END GLOBAL + #CPQA INCLUDE DFTB/nonscc/nonscc_parameter #CPQA INCLUDE uff_table #CPQA INCLUDE DFTB/nonscc/hh @@ -6,19 +12,19 @@ &QS METHOD DFTB &DFTB - SELF_CONSISTENT F + SELF_CONSISTENT F &PARAMETER - PARAM_FILE_PATH DFTB/nonscc - SK_FILE H H hh + PARAM_FILE_PATH DFTB/nonscc + SK_FILE H H hh &END PARAMETER &END DFTB &END QS &SCF SCF_GUESS NONE &MIXING - METHOD DIRECT_P_MIXING - ALPHA 1. - &END + ALPHA 1. + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &END DFT &SUBSYS @@ -27,13 +33,8 @@ PERIODIC NONE &END CELL &COORD - H 0.000000 0.000000 0.000000 - H 0.000000 0.700000 0.000000 + H 0.000000 0.000000 0.000000 + H 0.000000 0.700000 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2-1 - RUN_TYPE ENERGY - PRINT_LEVEL HIGH -&END GLOBAL diff --git a/tests/DFTB/regtest-nonscc/h2-2.inp b/tests/DFTB/regtest-nonscc/h2-2.inp index cfbc0435ec..a301a8b936 100644 --- a/tests/DFTB/regtest-nonscc/h2-2.inp +++ b/tests/DFTB/regtest-nonscc/h2-2.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL HIGH + PROJECT h2-2 + RUN_TYPE ENERGY +&END GLOBAL + #CPQA INCLUDE DFTB/nonscc/nonscc_parameter #CPQA INCLUDE uff_table #CPQA INCLUDE DFTB/nonscc/hh @@ -6,19 +12,19 @@ &QS METHOD DFTB &DFTB - SELF_CONSISTENT F + SELF_CONSISTENT F &PARAMETER - PARAM_FILE_PATH DFTB/nonscc - PARAM_FILE_NAME nonscc_parameter + PARAM_FILE_NAME nonscc_parameter + PARAM_FILE_PATH DFTB/nonscc &END PARAMETER &END DFTB &END QS &SCF SCF_GUESS NONE &MIXING - METHOD DIRECT_P_MIXING - ALPHA 1. - &END + ALPHA 1. + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &END DFT &SUBSYS @@ -27,13 +33,8 @@ PERIODIC NONE &END CELL &COORD - H 0.000000 0.000000 0.000000 - H 0.000000 0.700000 0.000000 + H 0.000000 0.000000 0.000000 + H 0.000000 0.700000 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2-2 - RUN_TYPE ENERGY - PRINT_LEVEL HIGH -&END GLOBAL diff --git a/tests/DFTB/regtest-nonscc/h2-3.inp b/tests/DFTB/regtest-nonscc/h2-3.inp index e506f11c9f..b1211fb5dc 100644 --- a/tests/DFTB/regtest-nonscc/h2-3.inp +++ b/tests/DFTB/regtest-nonscc/h2-3.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL HIGH + PROJECT h2-3 + RUN_TYPE ENERGY_FORCE +&END GLOBAL + #CPQA INCLUDE DFTB/nonscc/nonscc_parameter #CPQA INCLUDE uff_table #CPQA INCLUDE DFTB/nonscc/hh @@ -6,19 +12,19 @@ &QS METHOD DFTB &DFTB - SELF_CONSISTENT F + SELF_CONSISTENT F &PARAMETER - PARAM_FILE_PATH DFTB/nonscc - PARAM_FILE_NAME nonscc_parameter + PARAM_FILE_NAME nonscc_parameter + PARAM_FILE_PATH DFTB/nonscc &END PARAMETER &END DFTB &END QS &SCF SCF_GUESS NONE &MIXING - METHOD DIRECT_P_MIXING - ALPHA 1. - &END + ALPHA 1. + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &END DFT &SUBSYS @@ -27,13 +33,8 @@ PERIODIC NONE &END CELL &COORD - H 0.000000 0.000000 0.000000 - H 0.000000 0.700000 0.000000 + H 0.000000 0.000000 0.000000 + H 0.000000 0.700000 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2-3 - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL HIGH -&END GLOBAL diff --git a/tests/DFTB/regtest-nonscc/h2-4.inp b/tests/DFTB/regtest-nonscc/h2-4.inp index 9d4906b598..859d3db941 100644 --- a/tests/DFTB/regtest-nonscc/h2-4.inp +++ b/tests/DFTB/regtest-nonscc/h2-4.inp @@ -1,3 +1,18 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2-4 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 5 + TEMPERATURE 330.0 + TIMESTEP 0.5 + &END MD +&END MOTION + #CPQA INCLUDE DFTB/nonscc/nonscc_parameter #CPQA INCLUDE uff_table #CPQA INCLUDE DFTB/nonscc/hh @@ -6,19 +21,19 @@ &QS METHOD DFTB &DFTB - SELF_CONSISTENT F + SELF_CONSISTENT F &PARAMETER - PARAM_FILE_PATH DFTB/nonscc - PARAM_FILE_NAME nonscc_parameter + PARAM_FILE_NAME nonscc_parameter + PARAM_FILE_PATH DFTB/nonscc &END PARAMETER &END DFTB &END QS &SCF SCF_GUESS NONE &MIXING - METHOD DIRECT_P_MIXING - ALPHA 1. - &END + ALPHA 1. + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &END DFT &SUBSYS @@ -27,21 +42,8 @@ PERIODIC NONE &END CELL &COORD - H 0.000000 0.000000 0.000000 - H 0.000000 0.700000 0.000000 + H 0.000000 0.000000 0.000000 + H 0.000000 0.700000 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2-4 - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 5 - TIMESTEP 0.5 - TEMPERATURE 330.0 - &END MD -&END MOTION diff --git a/tests/DFTB/regtest-nonscc/h2o-32_1.inp b/tests/DFTB/regtest-nonscc/h2o-32_1.inp index 1d5af544a1..5ca292ea1d 100644 --- a/tests/DFTB/regtest-nonscc/h2o-32_1.inp +++ b/tests/DFTB/regtest-nonscc/h2o-32_1.inp @@ -1,3 +1,18 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o-32_1 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 330.0 + TIMESTEP 0.48 + &END MD +&END MOTION + #CPQA INCLUDE DFTB/nonscc/nonscc_parameter #CPQA INCLUDE uff_table #CPQA INCLUDE DFTB/nonscc/oo @@ -9,20 +24,20 @@ &QS METHOD DFTB &DFTB - SELF_CONSISTENT F + SELF_CONSISTENT F &PARAMETER - PARAM_FILE_PATH DFTB/nonscc - PARAM_FILE_NAME nonscc_parameter + PARAM_FILE_NAME nonscc_parameter + PARAM_FILE_PATH DFTB/nonscc &END PARAMETER &END DFTB &END QS &SCF + MAX_SCF 7 SCF_GUESS NONE &MIXING - METHOD DIRECT_P_MIXING - ALPHA 1. - &END - MAX_SCF 7 + ALPHA 1. + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &END DFT &SUBSYS @@ -30,115 +45,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o-32_1 - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 0.48 - TEMPERATURE 330.0 - &END MD -&END MOTION diff --git a/tests/DFTB/regtest-nonscc/h2o-32_2.inp b/tests/DFTB/regtest-nonscc/h2o-32_2.inp index e854b288c6..4bad417dc0 100644 --- a/tests/DFTB/regtest-nonscc/h2o-32_2.inp +++ b/tests/DFTB/regtest-nonscc/h2o-32_2.inp @@ -1,3 +1,26 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o-32_2 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVT + STEPS 2 + TEMPERATURE 330.0 + TIMESTEP 0.48 + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON [wavenumber_t] 2000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + #CPQA INCLUDE DFTB/nonscc/nonscc_parameter #CPQA INCLUDE uff_table #CPQA INCLUDE DFTB/nonscc/oo @@ -9,19 +32,19 @@ &QS METHOD DFTB &DFTB - SELF_CONSISTENT F + SELF_CONSISTENT F &PARAMETER - PARAM_FILE_PATH DFTB/nonscc - PARAM_FILE_NAME nonscc_parameter + PARAM_FILE_NAME nonscc_parameter + PARAM_FILE_PATH DFTB/nonscc &END PARAMETER &END DFTB &END QS &SCF SCF_GUESS NONE &MIXING - METHOD DIRECT_P_MIXING - ALPHA 1. - &END + ALPHA 1. + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &END DFT &SUBSYS @@ -29,123 +52,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o-32_2 - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 2 - TIMESTEP 0.48 - TEMPERATURE 330.0 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON [wavenumber_t] 2000 - MTS 2 - &END NOSE - &END - &END MD -&END MOTION diff --git a/tests/DFTB/regtest-nonscc/h2o-32_3.inp b/tests/DFTB/regtest-nonscc/h2o-32_3.inp index 5c09f6a20f..f24d429272 100644 --- a/tests/DFTB/regtest-nonscc/h2o-32_3.inp +++ b/tests/DFTB/regtest-nonscc/h2o-32_3.inp @@ -1,3 +1,30 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o-32_3 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NPT_I + STEPS 1 + TEMPERATURE 330.0 + TIMESTEP 0.48 + &BAROSTAT + PRESSURE 1.0 + TIMECON 300 + &END BAROSTAT + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON [wavenumber_t] 2000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + #CPQA INCLUDE DFTB/nonscc/nonscc_parameter #CPQA INCLUDE uff_table #CPQA INCLUDE DFTB/nonscc/oo @@ -5,25 +32,26 @@ #CPQA INCLUDE DFTB/nonscc/hh &FORCE_EVAL METHOD Quickstep + STRESS_TENSOR ANALYTICAL &DFT &QS METHOD DFTB &DFTB - SELF_CONSISTENT F - DISPERSION F + DISPERSION F + SELF_CONSISTENT F &PARAMETER - PARAM_FILE_PATH DFTB/nonscc - PARAM_FILE_NAME nonscc_parameter - UFF_FORCE_FIELD uff_table + PARAM_FILE_NAME nonscc_parameter + PARAM_FILE_PATH DFTB/nonscc + UFF_FORCE_FIELD uff_table &END PARAMETER &END DFTB &END QS &SCF SCF_GUESS NONE &MIXING - METHOD DIRECT_P_MIXING - ALPHA 1. - &END + ALPHA 1. + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &END DFT &SUBSYS @@ -31,128 +59,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PROJECT h2o-32_3 - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NPT_I - STEPS 1 - TIMESTEP 0.48 - TEMPERATURE 330.0 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON [wavenumber_t] 2000 - MTS 2 - &END NOSE - &END - &BAROSTAT - PRESSURE 1.0 - TIMECON 300 - &END BAROSTAT - &END MD -&END MOTION diff --git a/tests/DFTB/regtest-nonscc/h2o-32_4.inp b/tests/DFTB/regtest-nonscc/h2o-32_4.inp index 38c2db7837..21e39096c5 100644 --- a/tests/DFTB/regtest-nonscc/h2o-32_4.inp +++ b/tests/DFTB/regtest-nonscc/h2o-32_4.inp @@ -1,3 +1,30 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o-32_4 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NPT_I + STEPS 1 + TEMPERATURE 330.0 + TIMESTEP 0.48 + &BAROSTAT + PRESSURE 1.0 + TIMECON 300 + &END BAROSTAT + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON [wavenumber_t] 2000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + #CPQA INCLUDE DFTB/nonscc/nonscc_parameter #CPQA INCLUDE uff_table #CPQA INCLUDE DFTB/nonscc/oo @@ -5,25 +32,26 @@ #CPQA INCLUDE DFTB/nonscc/hh &FORCE_EVAL METHOD Quickstep + STRESS_TENSOR DIAGONAL_NUMERICAL &DFT &QS METHOD DFTB &DFTB - SELF_CONSISTENT F - DISPERSION F + DISPERSION F + SELF_CONSISTENT F &PARAMETER - PARAM_FILE_PATH DFTB/nonscc - PARAM_FILE_NAME nonscc_parameter - UFF_FORCE_FIELD uff_table + PARAM_FILE_NAME nonscc_parameter + PARAM_FILE_PATH DFTB/nonscc + UFF_FORCE_FIELD uff_table &END PARAMETER &END DFTB &END QS &SCF SCF_GUESS NONE &MIXING - METHOD DIRECT_P_MIXING - ALPHA 1. - &END + ALPHA 1. + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &END DFT &SUBSYS @@ -31,128 +59,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS - STRESS_TENSOR DIAGONAL_NUMERICAL &END FORCE_EVAL -&GLOBAL - PROJECT h2o-32_4 - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NPT_I - STEPS 1 - TIMESTEP 0.48 - TEMPERATURE 330.0 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON [wavenumber_t] 2000 - MTS 2 - &END NOSE - &END - &BAROSTAT - PRESSURE 1.0 - TIMECON 300 - &END BAROSTAT - &END MD -&END MOTION diff --git a/tests/DFTB/regtest-nonscc/h2o-32_atprop.inp b/tests/DFTB/regtest-nonscc/h2o-32_atprop.inp index 54ad6fb73d..fcb50c494e 100644 --- a/tests/DFTB/regtest-nonscc/h2o-32_atprop.inp +++ b/tests/DFTB/regtest-nonscc/h2o-32_atprop.inp @@ -1,147 +1,149 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT h2o-32_1 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 330.0 + TIMESTEP 0.48 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL - &PROPERTIES - &ATOMIC - ENERGY - PRESSURE - &END ATOMIC - &END PROPERTIES &DFT &QS METHOD DFTB &DFTB - SELF_CONSISTENT F - DISPERSION F + DISPERSION F + SELF_CONSISTENT F &PARAMETER - PARAM_FILE_PATH DFTB/nonscc - PARAM_FILE_NAME nonscc_parameter + PARAM_FILE_NAME nonscc_parameter + PARAM_FILE_PATH DFTB/nonscc &END PARAMETER &END DFTB &END QS &SCF + MAX_SCF 7 SCF_GUESS NONE &MIXING - METHOD DIRECT_P_MIXING - ALPHA 1. - &END - MAX_SCF 7 + ALPHA 1. + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &END DFT + &PROPERTIES + &ATOMIC + ENERGY + PRESSURE + &END ATOMIC + &END PROPERTIES &SUBSYS &CELL ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o-32_1 - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 0.48 - TEMPERATURE 330.0 - &END MD -&END MOTION diff --git a/tests/DFTB/regtest-nonscc/n2.inp b/tests/DFTB/regtest-nonscc/n2.inp index adb57328a2..0ca6fa8bcb 100644 --- a/tests/DFTB/regtest-nonscc/n2.inp +++ b/tests/DFTB/regtest-nonscc/n2.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL HIGH + PROJECT n2 + RUN_TYPE GEO_OPT +&END GLOBAL + #CPQA INCLUDE DFTB/nonscc/nonscc_parameter #CPQA INCLUDE uff_table #CPQA INCLUDE DFTB/nonscc/nn @@ -6,11 +12,11 @@ &QS METHOD DFTB &DFTB - SELF_CONSISTENT F - ORTHOGONAL_BASIS F + ORTHOGONAL_BASIS F + SELF_CONSISTENT F &PARAMETER - PARAM_FILE_PATH DFTB/nonscc - SK_FILE N N nn + PARAM_FILE_PATH DFTB/nonscc + SK_FILE N N nn &END PARAMETER &END DFTB &END QS @@ -27,13 +33,8 @@ PERIODIC NONE &END CELL &COORD - N 0.000000 0.000000 0.000000 - N 1.100000 0.000000 0.000000 + N 0.000000 0.000000 0.000000 + N 1.100000 0.000000 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT n2 - RUN_TYPE GEO_OPT - PRINT_LEVEL HIGH -&END GLOBAL diff --git a/tests/DFTB/regtest-nonscc/s2.inp b/tests/DFTB/regtest-nonscc/s2.inp index 132377ab2c..fec9733249 100644 --- a/tests/DFTB/regtest-nonscc/s2.inp +++ b/tests/DFTB/regtest-nonscc/s2.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL HIGH + PROJECT s2 + RUN_TYPE GEO_OPT +&END GLOBAL + #CPQA INCLUDE DFTB/nonscc/nonscc_parameter #CPQA INCLUDE uff_table #CPQA INCLUDE DFTB/nonscc/ss @@ -6,21 +12,21 @@ &QS METHOD DFTB &DFTB - SELF_CONSISTENT F - ORTHOGONAL_BASIS F - DO_EWALD F + DO_EWALD F + ORTHOGONAL_BASIS F + SELF_CONSISTENT F &PARAMETER - PARAM_FILE_PATH DFTB/nonscc - SK_FILE S S ss + PARAM_FILE_PATH DFTB/nonscc + SK_FILE S S ss &END PARAMETER &END DFTB &END QS &SCF SCF_GUESS NONE &MIXING - METHOD DIRECT_P_MIXING - ALPHA 1. - &END + ALPHA 1. + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &END DFT &SUBSYS @@ -29,13 +35,8 @@ PERIODIC NONE &END CELL &COORD - S 0.000000 0.000000 0.000000 - S 1.200000 0.000000 0.000000 + S 0.000000 0.000000 0.000000 + S 1.200000 0.000000 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT s2 - RUN_TYPE GEO_OPT - PRINT_LEVEL HIGH -&END GLOBAL diff --git a/tests/DFTB/regtest-nonscc/si_kp1.inp b/tests/DFTB/regtest-nonscc/si_kp1.inp index aad6c4346d..85acb62818 100644 --- a/tests/DFTB/regtest-nonscc/si_kp1.inp +++ b/tests/DFTB/regtest-nonscc/si_kp1.inp @@ -1,61 +1,62 @@ @SET NREP 1 &FORCE_EVAL + STRESS_TENSOR ANALYTICAL &DFT + &KPOINTS + EPS_GEO 1.e-8 + FULL_GRID ON + PARALLEL_GROUP_SIZE 0 + SCHEME MONKHORST-PACK 4 4 4 + SYMMETRY ON + VERBOSE T + &END KPOINTS &QS + EXTRAPOLATION USE_GUESS METHOD DFTB &DFTB - SELF_CONSISTENT F - DISPERSION T - ORTHOGONAL_BASIS F + DISPERSION T + ORTHOGONAL_BASIS F + SELF_CONSISTENT F &PARAMETER - PARAM_FILE_PATH DFTB/nonscc - PARAM_FILE_NAME nonscc_parameter - SK_FILE Si Si sisi-d - UFF_FORCE_FIELD ../uff_table + PARAM_FILE_NAME nonscc_parameter + PARAM_FILE_PATH DFTB/nonscc + SK_FILE Si Si sisi-d + UFF_FORCE_FIELD ../uff_table &END PARAMETER &END DFTB - EXTRAPOLATION USE_GUESS &END QS &SCF SCF_GUESS NONE &MIXING - METHOD DIRECT_P_MIXING - ALPHA 1. - &END + ALPHA 1. + METHOD DIRECT_P_MIXING + &END MIXING &END SCF - &KPOINTS - SCHEME MONKHORST-PACK 4 4 4 - SYMMETRY ON - EPS_GEO 1.e-8 - FULL_GRID ON - VERBOSE T - PARALLEL_GROUP_SIZE 0 - &END KPOINTS &END DFT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 5.431 5.431 5.431 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL &COORD - SCALED - Si 0.000000 0.000000 0.000000 - Si 0.500000 0.500000 0.000000 - Si 0.500000 0.000000 0.500000 - Si 0.000000 0.500000 0.500000 - Si 0.250000 0.250000 0.250000 - Si 0.250000 0.750000 0.750000 - Si 0.750000 0.250000 0.750000 - Si 0.750000 0.750000 0.250000 + SCALED + Si 0.000000 0.000000 0.000000 + Si 0.500000 0.500000 0.000000 + Si 0.500000 0.000000 0.500000 + Si 0.000000 0.500000 0.500000 + Si 0.250000 0.250000 0.250000 + Si 0.250000 0.750000 0.750000 + Si 0.750000 0.250000 0.750000 + Si 0.750000 0.750000 0.250000 &END COORD + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL + &GLOBAL - PROJECT Si PRINT_LEVEL high + PROJECT Si RUN_TYPE ENERGY &END GLOBAL diff --git a/tests/DFTB/regtest-nonscc/si_kp2.inp b/tests/DFTB/regtest-nonscc/si_kp2.inp index 87de30f0de..5ac4755119 100644 --- a/tests/DFTB/regtest-nonscc/si_kp2.inp +++ b/tests/DFTB/regtest-nonscc/si_kp2.inp @@ -3,68 +3,69 @@ #CPQA INCLUDE uff_table @SET NREP 1 &FORCE_EVAL + STRESS_TENSOR ANALYTICAL &DFT + &KPOINTS + EPS_GEO 1.e-8 + FULL_GRID ON + SCHEME MONKHORST-PACK 2 2 2 + SYMMETRY ON + VERBOSE F + &END KPOINTS &QS + EXTRAPOLATION USE_GUESS METHOD DFTB &DFTB - SELF_CONSISTENT F - DISPERSION T - ORTHOGONAL_BASIS F + DISPERSION T + ORTHOGONAL_BASIS F + SELF_CONSISTENT F &PARAMETER - PARAM_FILE_PATH DFTB/nonscc - PARAM_FILE_NAME nonscc_parameter - SK_FILE Si Si sisi-d - UFF_FORCE_FIELD ../uff_table + PARAM_FILE_NAME nonscc_parameter + PARAM_FILE_PATH DFTB/nonscc + SK_FILE Si Si sisi-d + UFF_FORCE_FIELD ../uff_table &END PARAMETER &END DFTB - EXTRAPOLATION USE_GUESS &END QS &SCF SCF_GUESS NONE &MIXING - METHOD DIRECT_P_MIXING - ALPHA 1. - &END + ALPHA 1. + METHOD DIRECT_P_MIXING + &END MIXING &END SCF - &KPOINTS - SCHEME MONKHORST-PACK 2 2 2 - SYMMETRY ON - EPS_GEO 1.e-8 - FULL_GRID ON - VERBOSE F - &END KPOINTS &END DFT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 5.431 5.431 5.431 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL &COORD - SCALED - Si 0.010000 0.020000 0.030000 - Si 0.500000 0.500000 0.000000 - Si 0.500000 0.000000 0.500000 - Si 0.000000 0.500000 0.500000 - Si 0.250000 0.250000 0.250000 - Si 0.250000 0.750000 0.750000 - Si 0.750000 0.250000 0.750000 - Si 0.750000 0.750000 0.250000 + SCALED + Si 0.010000 0.020000 0.030000 + Si 0.500000 0.500000 0.000000 + Si 0.500000 0.000000 0.500000 + Si 0.000000 0.500000 0.500000 + Si 0.250000 0.250000 0.250000 + Si 0.250000 0.750000 0.750000 + Si 0.750000 0.250000 0.750000 + Si 0.750000 0.750000 0.250000 &END COORD + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL + &GLOBAL - PROJECT Si PRINT_LEVEL low + PROJECT Si RUN_TYPE DEBUG &END GLOBAL -&DEBUG - DEBUG_FORCES T - DEBUG_STRESS_TENSOR F - STOP_ON_MISMATCH T - DX 1.0e-3 -&END DEBUG +&DEBUG + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + DX 1.0e-3 + STOP_ON_MISMATCH T +&END DEBUG diff --git a/tests/DFTB/regtest-scc-2/base.inp b/tests/DFTB/regtest-scc-2/base.inp index f79cb61d29..93e6cb243e 100644 --- a/tests/DFTB/regtest-scc-2/base.inp +++ b/tests/DFTB/regtest-scc-2/base.inp @@ -2,81 +2,83 @@ &FORCE_EVAL STRESS_TENSOR ANALYTICAL &DFT + &KPOINTS + SCHEME NONE + # SCHEME GAMMA + # SCHEME MONKHORST-PACK 2 2 2 + &END KPOINTS + &POISSON + &EWALD + ALPHA 2.0 + EWALD_TYPE SPME + GMAX 25 + O_SPLINE 5 + &END EWALD + &END POISSON &QS METHOD DFTB &DFTB - HB_SR_GAMMA T - SELF_CONSISTENT T - DO_EWALD T - DISPERSION T - DIAGONAL_DFTB3 T + DIAGONAL_DFTB3 T + DISPERSION T + DO_EWALD T + HB_SR_GAMMA T + SELF_CONSISTENT T &PARAMETER - HB_SR_PARAM 4.0 - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../uff_table + HB_SR_PARAM 4.0 + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD ../uff_table &END PARAMETER &END DFTB &END QS - &KPOINTS - SCHEME NONE - # SCHEME GAMMA - # SCHEME MONKHORST-PACK 2 2 2 - &END &SCF + EPS_SCF 1.e-7 + MAX_SCF 100 SCF_GUESS MOPAC - EPS_SCF 1.e-7 &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.4 - &END - MAX_SCF 100 + ALPHA 0.4 + METHOD DIRECT_P_MIXING + &END MIXING &PRINT &RESTART OFF - &END + &END RESTART &RESTART_HISTORY OFF - &END - &END + &END RESTART_HISTORY + &END PRINT &END SCF - &POISSON - &EWALD - ALPHA 2.0 - EWALD_TYPE SPME - GMAX 25 - O_SPLINE 5 - &END EWALD - &END POISSON &END DFT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 4.0 4.0 4.0 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O &END COORD &KIND O - DFTB3_PARAM -0.14 - &END + DFTB3_PARAM -0.14 + &END KIND &KIND H - DFTB3_PARAM -0.05 - &END + DFTB3_PARAM -0.05 + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL LOW PROJECT base RUN_TYPE DEBUG - PRINT_LEVEL LOW &END GLOBAL + &DEBUG - DEBUG_FORCES T - DEBUG_STRESS_TENSOR F - DX 0.002 - EPS_NO_ERROR_CHECK 0.000001 - STOP_ON_MISMATCH T + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + DX 0.002 + EPS_NO_ERROR_CHECK 0.000001 + STOP_ON_MISMATCH T &END DEBUG diff --git a/tests/DFTB/regtest-scc-2/base1.inp b/tests/DFTB/regtest-scc-2/base1.inp index fe28836c6c..198e190431 100644 --- a/tests/DFTB/regtest-scc-2/base1.inp +++ b/tests/DFTB/regtest-scc-2/base1.inp @@ -2,79 +2,81 @@ &FORCE_EVAL STRESS_TENSOR ANALYTICAL &DFT + &KPOINTS + SCHEME NONE + &END KPOINTS + &POISSON + &EWALD + ALPHA 2.0 + EWALD_TYPE SPME + GMAX 42 + O_SPLINE 5 + &END EWALD + &END POISSON &QS METHOD DFTB &DFTB - HB_SR_GAMMA T - SELF_CONSISTENT T - DO_EWALD T - DISPERSION T - DIAGONAL_DFTB3 T + DIAGONAL_DFTB3 T + DISPERSION T + DO_EWALD T + HB_SR_GAMMA T + SELF_CONSISTENT T &PARAMETER - HB_SR_PARAM 4.0 - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../uff_table + HB_SR_PARAM 4.0 + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD ../uff_table &END PARAMETER &END DFTB &END QS - &KPOINTS - SCHEME NONE - &END &SCF + EPS_SCF 1.e-7 + MAX_SCF 100 SCF_GUESS MOPAC - EPS_SCF 1.e-7 &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.4 - &END - MAX_SCF 100 + ALPHA 0.4 + METHOD DIRECT_P_MIXING + &END MIXING &PRINT &RESTART OFF - &END + &END RESTART &RESTART_HISTORY OFF - &END - &END + &END RESTART_HISTORY + &END PRINT &END SCF - &POISSON - &EWALD - ALPHA 2.0 - EWALD_TYPE SPME - GMAX 42 - O_SPLINE 5 - &END EWALD - &END POISSON &END DFT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 4.0 4.0 4.0 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O &END COORD &KIND O - DFTB3_PARAM -0.14 - &END + DFTB3_PARAM -0.14 + &END KIND &KIND H - DFTB3_PARAM -0.05 - &END + DFTB3_PARAM -0.05 + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL LOW PROJECT base RUN_TYPE DEBUG - PRINT_LEVEL LOW &END GLOBAL + &DEBUG - DEBUG_FORCES T - DEBUG_STRESS_TENSOR F - DX 0.002 - EPS_NO_ERROR_CHECK 0.00001 - STOP_ON_MISMATCH T + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + DX 0.002 + EPS_NO_ERROR_CHECK 0.00001 + STOP_ON_MISMATCH T &END DEBUG diff --git a/tests/DFTB/regtest-scc-2/base2.inp b/tests/DFTB/regtest-scc-2/base2.inp index 0bee2cc72e..1933a7b977 100644 --- a/tests/DFTB/regtest-scc-2/base2.inp +++ b/tests/DFTB/regtest-scc-2/base2.inp @@ -2,79 +2,81 @@ &FORCE_EVAL STRESS_TENSOR ANALYTICAL &DFT + &KPOINTS + SCHEME GAMMA + &END KPOINTS + &POISSON + &EWALD + ALPHA 2.0 + EWALD_TYPE SPME + GMAX 42 + O_SPLINE 5 + &END EWALD + &END POISSON &QS METHOD DFTB &DFTB - HB_SR_GAMMA T - SELF_CONSISTENT T - DO_EWALD T - DISPERSION T - DIAGONAL_DFTB3 T + DIAGONAL_DFTB3 T + DISPERSION T + DO_EWALD T + HB_SR_GAMMA T + SELF_CONSISTENT T &PARAMETER - HB_SR_PARAM 4.0 - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../uff_table + HB_SR_PARAM 4.0 + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD ../uff_table &END PARAMETER &END DFTB &END QS - &KPOINTS - SCHEME GAMMA - &END &SCF + EPS_SCF 1.e-7 + MAX_SCF 100 SCF_GUESS MOPAC - EPS_SCF 1.e-7 &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.4 - &END - MAX_SCF 100 + ALPHA 0.4 + METHOD DIRECT_P_MIXING + &END MIXING &PRINT &RESTART OFF - &END + &END RESTART &RESTART_HISTORY OFF - &END - &END + &END RESTART_HISTORY + &END PRINT &END SCF - &POISSON - &EWALD - ALPHA 2.0 - EWALD_TYPE SPME - GMAX 42 - O_SPLINE 5 - &END EWALD - &END POISSON &END DFT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 4.0 4.0 4.0 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O &END COORD &KIND O - DFTB3_PARAM -0.14 - &END + DFTB3_PARAM -0.14 + &END KIND &KIND H - DFTB3_PARAM -0.05 - &END + DFTB3_PARAM -0.05 + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL LOW PROJECT base RUN_TYPE DEBUG - PRINT_LEVEL LOW &END GLOBAL + &DEBUG - DEBUG_FORCES T - DEBUG_STRESS_TENSOR F - DX 0.002 - EPS_NO_ERROR_CHECK 0.00001 - STOP_ON_MISMATCH T + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + DX 0.002 + EPS_NO_ERROR_CHECK 0.00001 + STOP_ON_MISMATCH T &END DEBUG diff --git a/tests/DFTB/regtest-scc-2/base3.inp b/tests/DFTB/regtest-scc-2/base3.inp index e692dbbac7..2f29e866a3 100644 --- a/tests/DFTB/regtest-scc-2/base3.inp +++ b/tests/DFTB/regtest-scc-2/base3.inp @@ -2,79 +2,81 @@ &FORCE_EVAL STRESS_TENSOR ANALYTICAL &DFT + &KPOINTS + SCHEME MONKHORST-PACK 2 2 2 + &END KPOINTS + &POISSON + &EWALD + ALPHA 2.0 + EWALD_TYPE SPME + GMAX 42 + O_SPLINE 5 + &END EWALD + &END POISSON &QS METHOD DFTB &DFTB - HB_SR_GAMMA T - SELF_CONSISTENT T - DO_EWALD T - DISPERSION T - DIAGONAL_DFTB3 T + DIAGONAL_DFTB3 T + DISPERSION T + DO_EWALD T + HB_SR_GAMMA T + SELF_CONSISTENT T &PARAMETER - HB_SR_PARAM 4.0 - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../uff_table + HB_SR_PARAM 4.0 + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD ../uff_table &END PARAMETER &END DFTB &END QS - &KPOINTS - SCHEME MONKHORST-PACK 2 2 2 - &END &SCF + EPS_SCF 1.e-7 + MAX_SCF 100 SCF_GUESS MOPAC - EPS_SCF 1.e-7 &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.4 - &END - MAX_SCF 100 + ALPHA 0.4 + METHOD DIRECT_P_MIXING + &END MIXING &PRINT &RESTART OFF - &END + &END RESTART &RESTART_HISTORY OFF - &END - &END + &END RESTART_HISTORY + &END PRINT &END SCF - &POISSON - &EWALD - ALPHA 2.0 - EWALD_TYPE SPME - GMAX 42 - O_SPLINE 5 - &END EWALD - &END POISSON &END DFT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 4.0 4.0 4.0 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O &END COORD &KIND O - DFTB3_PARAM -0.14 - &END + DFTB3_PARAM -0.14 + &END KIND &KIND H - DFTB3_PARAM -0.05 - &END + DFTB3_PARAM -0.05 + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL LOW PROJECT base RUN_TYPE DEBUG - PRINT_LEVEL LOW &END GLOBAL + &DEBUG - DEBUG_FORCES T - DEBUG_STRESS_TENSOR F - DX 0.002 - EPS_NO_ERROR_CHECK 0.00001 - STOP_ON_MISMATCH T + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + DX 0.002 + EPS_NO_ERROR_CHECK 0.00001 + STOP_ON_MISMATCH T &END DEBUG diff --git a/tests/DFTB/regtest-scc-2/str1.inp b/tests/DFTB/regtest-scc-2/str1.inp index e0d6b8c7d2..55b3bfee11 100644 --- a/tests/DFTB/regtest-scc-2/str1.inp +++ b/tests/DFTB/regtest-scc-2/str1.inp @@ -2,79 +2,81 @@ &FORCE_EVAL STRESS_TENSOR ANALYTICAL &DFT + &KPOINTS + SCHEME NONE + &END KPOINTS + &POISSON + &EWALD + ALPHA 5.0 + EWALD_TYPE SPME + GMAX 50 + O_SPLINE 5 + &END EWALD + &END POISSON &QS METHOD DFTB &DFTB - HB_SR_GAMMA T - SELF_CONSISTENT T - DO_EWALD T - DISPERSION T - DIAGONAL_DFTB3 T + DIAGONAL_DFTB3 T + DISPERSION T + DO_EWALD T + HB_SR_GAMMA T + SELF_CONSISTENT T &PARAMETER - HB_SR_PARAM 4.0 - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../uff_table + HB_SR_PARAM 4.0 + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD ../uff_table &END PARAMETER &END DFTB &END QS - &KPOINTS - SCHEME NONE - &END &SCF + EPS_SCF 1.e-7 + MAX_SCF 200 SCF_GUESS MOPAC - EPS_SCF 1.e-7 &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.4 - &END - MAX_SCF 200 + ALPHA 0.4 + METHOD DIRECT_P_MIXING + &END MIXING &PRINT &RESTART OFF - &END + &END RESTART &RESTART_HISTORY OFF - &END - &END + &END RESTART_HISTORY + &END PRINT &END SCF - &POISSON - &EWALD - ALPHA 5.0 - EWALD_TYPE SPME - GMAX 50 - O_SPLINE 5 - &END EWALD - &END POISSON &END DFT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 4.0 4.0 4.0 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O &END COORD &KIND O - DFTB3_PARAM -0.14 - &END + DFTB3_PARAM -0.14 + &END KIND &KIND H - DFTB3_PARAM -0.05 - &END + DFTB3_PARAM -0.05 + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL LOW PROJECT base RUN_TYPE DEBUG - PRINT_LEVEL LOW &END GLOBAL + &DEBUG - DEBUG_FORCES F - DEBUG_STRESS_TENSOR T - DX 0.002 - EPS_NO_ERROR_CHECK 0.000001 - STOP_ON_MISMATCH T + DEBUG_FORCES F + DEBUG_STRESS_TENSOR T + DX 0.002 + EPS_NO_ERROR_CHECK 0.000001 + STOP_ON_MISMATCH T &END DEBUG diff --git a/tests/DFTB/regtest-scc-2/str2.inp b/tests/DFTB/regtest-scc-2/str2.inp index 4623059a05..098944b2f3 100644 --- a/tests/DFTB/regtest-scc-2/str2.inp +++ b/tests/DFTB/regtest-scc-2/str2.inp @@ -2,79 +2,81 @@ &FORCE_EVAL STRESS_TENSOR ANALYTICAL &DFT + &KPOINTS + SCHEME GAMMA + &END KPOINTS + &POISSON + &EWALD + ALPHA 5.0 + EWALD_TYPE SPME + GMAX 50 + O_SPLINE 5 + &END EWALD + &END POISSON &QS METHOD DFTB &DFTB - HB_SR_GAMMA T - SELF_CONSISTENT T - DO_EWALD T - DISPERSION T - DIAGONAL_DFTB3 T + DIAGONAL_DFTB3 T + DISPERSION T + DO_EWALD T + HB_SR_GAMMA T + SELF_CONSISTENT T &PARAMETER - HB_SR_PARAM 4.0 - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../uff_table + HB_SR_PARAM 4.0 + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD ../uff_table &END PARAMETER &END DFTB &END QS - &KPOINTS - SCHEME GAMMA - &END &SCF + EPS_SCF 1.e-6 + MAX_SCF 200 SCF_GUESS MOPAC - EPS_SCF 1.e-6 &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.4 - &END - MAX_SCF 200 + ALPHA 0.4 + METHOD DIRECT_P_MIXING + &END MIXING &PRINT &RESTART OFF - &END + &END RESTART &RESTART_HISTORY OFF - &END - &END + &END RESTART_HISTORY + &END PRINT &END SCF - &POISSON - &EWALD - ALPHA 5.0 - EWALD_TYPE SPME - GMAX 50 - O_SPLINE 5 - &END EWALD - &END POISSON &END DFT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 4.0 4.0 4.0 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O &END COORD &KIND O - DFTB3_PARAM -0.14 - &END + DFTB3_PARAM -0.14 + &END KIND &KIND H - DFTB3_PARAM -0.05 - &END + DFTB3_PARAM -0.05 + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL LOW PROJECT base RUN_TYPE DEBUG - PRINT_LEVEL LOW &END GLOBAL + &DEBUG - DEBUG_FORCES F - DEBUG_STRESS_TENSOR T - DX 0.002 - EPS_NO_ERROR_CHECK 0.000001 - STOP_ON_MISMATCH T + DEBUG_FORCES F + DEBUG_STRESS_TENSOR T + DX 0.002 + EPS_NO_ERROR_CHECK 0.000001 + STOP_ON_MISMATCH T &END DEBUG diff --git a/tests/DFTB/regtest-scc-2/str3.inp b/tests/DFTB/regtest-scc-2/str3.inp index 4c8a7fcc43..59888a014b 100644 --- a/tests/DFTB/regtest-scc-2/str3.inp +++ b/tests/DFTB/regtest-scc-2/str3.inp @@ -2,79 +2,81 @@ &FORCE_EVAL STRESS_TENSOR ANALYTICAL &DFT + &KPOINTS + SCHEME MONKHORST-PACK 2 2 2 + &END KPOINTS + &POISSON + &EWALD + ALPHA 5.0 + EWALD_TYPE SPME + GMAX 50 + O_SPLINE 5 + &END EWALD + &END POISSON &QS METHOD DFTB &DFTB - HB_SR_GAMMA T - SELF_CONSISTENT T - DO_EWALD T - DISPERSION T - DIAGONAL_DFTB3 T + DIAGONAL_DFTB3 T + DISPERSION T + DO_EWALD T + HB_SR_GAMMA T + SELF_CONSISTENT T &PARAMETER - HB_SR_PARAM 4.0 - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../uff_table + HB_SR_PARAM 4.0 + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD ../uff_table &END PARAMETER &END DFTB &END QS - &KPOINTS - SCHEME MONKHORST-PACK 2 2 2 - &END &SCF + EPS_SCF 1.e-6 + MAX_SCF 200 SCF_GUESS MOPAC - EPS_SCF 1.e-6 &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.4 - &END - MAX_SCF 200 + ALPHA 0.4 + METHOD DIRECT_P_MIXING + &END MIXING &PRINT &RESTART OFF - &END + &END RESTART &RESTART_HISTORY OFF - &END - &END + &END RESTART_HISTORY + &END PRINT &END SCF - &POISSON - &EWALD - ALPHA 5.0 - EWALD_TYPE SPME - GMAX 50 - O_SPLINE 5 - &END EWALD - &END POISSON &END DFT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 4.0 4.0 4.0 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O &END COORD &KIND O - DFTB3_PARAM -0.14 - &END + DFTB3_PARAM -0.14 + &END KIND &KIND H - DFTB3_PARAM -0.05 - &END + DFTB3_PARAM -0.05 + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL LOW PROJECT base RUN_TYPE DEBUG - PRINT_LEVEL LOW &END GLOBAL + &DEBUG - DEBUG_FORCES F - DEBUG_STRESS_TENSOR T - DX 0.001 - EPS_NO_ERROR_CHECK 0.000001 - STOP_ON_MISMATCH T + DEBUG_FORCES F + DEBUG_STRESS_TENSOR T + DX 0.001 + EPS_NO_ERROR_CHECK 0.000001 + STOP_ON_MISMATCH T &END DEBUG diff --git a/tests/DFTB/regtest-scc/H+.inp b/tests/DFTB/regtest-scc/H+.inp index 1fe2e4f9f4..5978c8cbcb 100644 --- a/tests/DFTB/regtest-scc/H+.inp +++ b/tests/DFTB/regtest-scc/H+.inp @@ -1,35 +1,41 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H+ + RUN_TYPE ENERGY +&END GLOBAL + #CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table #CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT CHARGE +1 + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX 100 + &END EWALD + &END POISSON &QS METHOD DFTB &DFTB - SELF_CONSISTENT T - DISPERSION F - DO_EWALD T + DISPERSION F + DO_EWALD T + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../uff_table + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD ../uff_table &END PARAMETER &END DFTB &END QS &SCF + MAX_SCF 20 SCF_GUESS CORE - MAX_SCF 20 &END SCF - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX 100 - &END EWALD - POISSON_SOLVER ANALYTIC - PERIODIC NONE - &END POISSON &END DFT &SUBSYS &CELL @@ -37,12 +43,7 @@ PERIODIC NONE &END CELL &COORD - H 10. 10. 10. + H 10. 10. 10. &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H+ - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/DFTB/regtest-scc/c2h2_emd_mix.inp b/tests/DFTB/regtest-scc/c2h2_emd_mix.inp index da4578502c..cbe93f0be9 100644 --- a/tests/DFTB/regtest-scc/c2h2_emd_mix.inp +++ b/tests/DFTB/regtest-scc/c2h2_emd_mix.inp @@ -1,3 +1,19 @@ +&GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL LOW + PROJECT ethinmd + RUN_TYPE EHRENFEST_DYN +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 20 + TEMPERATURE 330.0 + TIMESTEP [au_t] 0.5 + &END MD +&END MOTION + #CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table #CPQA INCLUDE DFTB/scc/oo.spl @@ -7,87 +23,69 @@ &FORCE_EVAL &DFT LSD - &QS - METHOD DFTB - &DFTB - SELF_CONSISTENT T - DO_EWALD T - DISPERSION T - &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../uff_table - &END PARAMETER - &END DFTB - &END QS - - &SCF - SCF_GUESS CORE - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.2 - &END - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 20 - &END SCF &POISSON &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX 25 - O_SPLINE 5 + ALPHA 0.35 + EWALD_TYPE SPME + GMAX 25 + O_SPLINE 5 &END EWALD &END POISSON &PRINT - &WFN_MIX - ! replace HOMO with an orthonormal linear combination of lumo and lumo+1 - OVERWRITE_MOS - &UPDATE - RESULT_MO_INDEX 1 - RESULT_SPIN_INDEX ALPHA - RESULT_SCALE 0.0 - - ORIG_MO_INDEX 1 - ORIG_SPIN_INDEX ALPHA - ORIG_SCALE 1.00000000000 - - ORIG_TYPE VIRTUAL - &END - &END - + &WFN_MIX + ! replace HOMO with an orthonormal linear combination of lumo and lumo+1 + OVERWRITE_MOS + &UPDATE + ORIG_MO_INDEX 1 + ORIG_SCALE 1.00000000000 + ORIG_SPIN_INDEX ALPHA + ORIG_TYPE VIRTUAL + RESULT_MO_INDEX 1 + RESULT_SCALE 0.0 + RESULT_SPIN_INDEX ALPHA + &END UPDATE + &END WFN_MIX &END PRINT + &QS + METHOD DFTB + &DFTB + DISPERSION T + DO_EWALD T + SELF_CONSISTENT T + &PARAMETER + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD ../uff_table + &END PARAMETER + &END DFTB + &END QS &REAL_TIME_PROPAGATION - MAX_ITER 50 - MAT_EXP ARNOLDI - EXP_ACCURACY 1.0E-10 - EPS_ITER 1.0E-9 - PROPAGATOR ETRS - INITIAL_WFN SCF_WFN - &END + EPS_ITER 1.0E-9 + EXP_ACCURACY 1.0E-10 + INITIAL_WFN SCF_WFN + MAT_EXP ARNOLDI + MAX_ITER 50 + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION + &SCF + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 20 + SCF_GUESS CORE + &MIXING + ALPHA 0.2 + METHOD DIRECT_P_MIXING + &END MIXING + &END SCF &END DFT &SUBSYS &CELL ABC 9.865 9.865 9.865 &END CELL &COORD - H 0.275793 -0.913109 0.147665 - C 0.875677 0.007622 0.081751 - C 2.257101 0.000000 -0.029477 - H 2.872585 0.870218 -0.069684 - &END COORD + H 0.275793 -0.913109 0.147665 + C 0.875677 0.007622 0.081751 + C 2.257101 0.000000 -0.029477 + H 2.872585 0.870218 -0.069684 + &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ethinmd - RUN_TYPE EHRENFEST_DYN - PRINT_LEVEL LOW - PREFERRED_DIAG_LIBRARY SL -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 20 - TIMESTEP [au_t] 0.5 - TEMPERATURE 330.0 - &END MD -&END MOTION diff --git a/tests/DFTB/regtest-scc/c_kp1.inp b/tests/DFTB/regtest-scc/c_kp1.inp index e61b5d06d8..596118f95e 100644 --- a/tests/DFTB/regtest-scc/c_kp1.inp +++ b/tests/DFTB/regtest-scc/c_kp1.inp @@ -1,69 +1,70 @@ @SET NREP 1 &FORCE_EVAL + STRESS_TENSOR ANALYTICAL &DFT - &QS - METHOD DFTB - &DFTB - SELF_CONSISTENT T - DO_EWALD T - DISPERSION T - DIAGONAL_DFTB3 F - HB_SR_GAMMA F - &PARAMETER - PARAM_FILE_PATH ./DFTB/scc - SK_FILE C C cc.spl - UFF_FORCE_FIELD ../uff_table - &END PARAMETER - &END DFTB - EXTRAPOLATION USE_GUESS - &END QS + &KPOINTS + EPS_GEO 1.e-8 + FULL_GRID ON + SCHEME MONKHORST-PACK 4 4 4 + SYMMETRY ON + VERBOSE F + &END KPOINTS &POISSON &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX 25 + ALPHA 0.35 + EWALD_TYPE SPME + GMAX 25 &END EWALD &END POISSON + &QS + EXTRAPOLATION USE_GUESS + METHOD DFTB + &DFTB + DIAGONAL_DFTB3 F + DISPERSION T + DO_EWALD T + HB_SR_GAMMA F + SELF_CONSISTENT T + &PARAMETER + PARAM_FILE_PATH ./DFTB/scc + SK_FILE C C cc.spl + UFF_FORCE_FIELD ../uff_table + &END PARAMETER + &END DFTB + &END QS &SCF + EPS_SCF 1.0e-8 SCF_GUESS ATOMIC &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.35 - &END - EPS_SCF 1.0e-8 + ALPHA 0.35 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF - &KPOINTS - SCHEME MONKHORST-PACK 4 4 4 - SYMMETRY ON - EPS_GEO 1.e-8 - FULL_GRID ON - VERBOSE F - &END KPOINTS &END DFT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 3.56683 3.56683 3.56683 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL &COORD - SCALED - C 0.000000 0.000000 0.000000 - C 0.500000 0.500000 0.000000 - C 0.500000 0.000000 0.500000 - C 0.000000 0.500000 0.500000 - C 0.250000 0.250000 0.250000 - C 0.250000 0.750000 0.750000 - C 0.750000 0.250000 0.750000 - C 0.750000 0.750000 0.250000 + SCALED + C 0.000000 0.000000 0.000000 + C 0.500000 0.500000 0.000000 + C 0.500000 0.000000 0.500000 + C 0.000000 0.500000 0.500000 + C 0.250000 0.250000 0.250000 + C 0.250000 0.750000 0.750000 + C 0.750000 0.250000 0.750000 + C 0.750000 0.750000 0.250000 &END COORD + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL + &GLOBAL - PROJECT C PRINT_LEVEL LOW + PROJECT C RUN_TYPE ENERGY &END GLOBAL diff --git a/tests/DFTB/regtest-scc/c_kp2.inp b/tests/DFTB/regtest-scc/c_kp2.inp index 2fc53f3a13..314ac50c3b 100644 --- a/tests/DFTB/regtest-scc/c_kp2.inp +++ b/tests/DFTB/regtest-scc/c_kp2.inp @@ -1,76 +1,78 @@ @SET NREP 1 &FORCE_EVAL + STRESS_TENSOR ANALYTICAL &DFT - &QS - METHOD DFTB - &DFTB - SELF_CONSISTENT T - DO_EWALD T - DISPERSION T - DIAGONAL_DFTB3 T - HB_SR_GAMMA T - &PARAMETER - PARAM_FILE_PATH ./DFTB/scc - SK_FILE C C cc.spl - UFF_FORCE_FIELD ../uff_table - &END PARAMETER - &END DFTB - EXTRAPOLATION USE_GUESS - &END QS + &KPOINTS + EPS_GEO 1.e-8 + FULL_GRID ON + SCHEME MONKHORST-PACK 2 2 2 + SYMMETRY ON + VERBOSE F + &END KPOINTS &POISSON &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX 25 + ALPHA 0.35 + EWALD_TYPE SPME + GMAX 25 &END EWALD &END POISSON + &QS + EXTRAPOLATION USE_GUESS + METHOD DFTB + &DFTB + DIAGONAL_DFTB3 T + DISPERSION T + DO_EWALD T + HB_SR_GAMMA T + SELF_CONSISTENT T + &PARAMETER + PARAM_FILE_PATH ./DFTB/scc + SK_FILE C C cc.spl + UFF_FORCE_FIELD ../uff_table + &END PARAMETER + &END DFTB + &END QS &SCF + EPS_DIIS 0.1e0 + EPS_SCF 1.0e-8 SCF_GUESS ATOMIC &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.50 - &END - EPS_DIIS 0.1e0 - EPS_SCF 1.0e-8 + ALPHA 0.50 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF - &KPOINTS - SCHEME MONKHORST-PACK 2 2 2 - SYMMETRY ON - EPS_GEO 1.e-8 - FULL_GRID ON - VERBOSE F - &END KPOINTS &END DFT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 3.56683 3.56683 3.56683 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL &COORD - SCALED - C 0.000000 0.000000 0.000000 - C 0.502000 0.502000 0.002000 - C 0.500000 0.000000 0.500000 - C 0.000000 0.500000 0.500000 - C 0.250000 0.250000 0.250000 - C 0.250000 0.750000 0.750000 - C 0.750000 0.250000 0.750000 - C 0.750000 0.750000 0.250000 + SCALED + C 0.000000 0.000000 0.000000 + C 0.502000 0.502000 0.002000 + C 0.500000 0.000000 0.500000 + C 0.000000 0.500000 0.500000 + C 0.250000 0.250000 0.250000 + C 0.250000 0.750000 0.750000 + C 0.750000 0.250000 0.750000 + C 0.750000 0.750000 0.250000 &END COORD + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL + &GLOBAL - PROJECT C PRINT_LEVEL LOW + PROJECT C RUN_TYPE GEO_OPT &END GLOBAL + &DEBUG - DEBUG_FORCES T - DEBUG_STRESS_TENSOR F - STOP_ON_MISMATCH T - DX 1.0e-3 + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + DX 1.0e-3 + STOP_ON_MISMATCH T &END DEBUG diff --git a/tests/DFTB/regtest-scc/ch2o-1.inp b/tests/DFTB/regtest-scc/ch2o-1.inp index cd18e1cd58..b733332bca 100644 --- a/tests/DFTB/regtest-scc/ch2o-1.inp +++ b/tests/DFTB/regtest-scc/ch2o-1.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ch2o-1 + RUN_TYPE GEO_OPT +&END GLOBAL + #CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table #CPQA INCLUDE DFTB/scc/oo.spl @@ -11,29 +17,29 @@ #CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT + &PRINT + &KS_CSR_WRITE + &END KS_CSR_WRITE + &S_CSR_WRITE + &END S_CSR_WRITE + &END PRINT &QS METHOD DFTB &DFTB - SELF_CONSISTENT T - DISPERSION F - ORTHOGONAL_BASIS F - DO_EWALD F + DISPERSION F + DO_EWALD F + ORTHOGONAL_BASIS F + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc &END PARAMETER &END DFTB &END QS &SCF + MAX_SCF 20 SCF_GUESS CORE - MAX_SCF 20 &END SCF - &PRINT - &KS_CSR_WRITE - &END - &S_CSR_WRITE - &END - &END &END DFT &SUBSYS &CELL @@ -41,15 +47,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ch2o-1 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/DFTB/regtest-scc/ch2o-2.inp b/tests/DFTB/regtest-scc/ch2o-2.inp index 59199d1166..826080ecb4 100644 --- a/tests/DFTB/regtest-scc/ch2o-2.inp +++ b/tests/DFTB/regtest-scc/ch2o-2.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ch2o-2 + RUN_TYPE ENERGY +&END GLOBAL + #CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table #CPQA INCLUDE DFTB/scc/oo.spl @@ -11,33 +17,33 @@ #CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX 25 + &END EWALD + &END POISSON &QS METHOD DFTB &DFTB - SELF_CONSISTENT T - DISPERSION T - ORTHOGONAL_BASIS F - DO_EWALD T + DISPERSION T + DO_EWALD T + ORTHOGONAL_BASIS F + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../uff_table + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD ../uff_table &END PARAMETER &END DFTB &END QS &SCF + MAX_SCF 20 SCF_GUESS CORE - MAX_SCF 20 &END SCF - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX 25 - &END EWALD - POISSON_SOLVER ANALYTIC - PERIODIC NONE - &END POISSON &END DFT &SUBSYS &CELL @@ -45,15 +51,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ch2o-2 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/DFTB/regtest-scc/ch2o-3.inp b/tests/DFTB/regtest-scc/ch2o-3.inp index 9107b02db1..13ce0a0fd6 100644 --- a/tests/DFTB/regtest-scc/ch2o-3.inp +++ b/tests/DFTB/regtest-scc/ch2o-3.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ch2o-3 + RUN_TYPE GEO_OPT +&END GLOBAL + #CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table #CPQA INCLUDE DFTB/scc/oo.spl @@ -11,33 +17,33 @@ #CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX 25 + &END EWALD + &END POISSON &QS METHOD DFTB &DFTB - SELF_CONSISTENT T - DISPERSION T - ORTHOGONAL_BASIS F - DO_EWALD T + DISPERSION T + DO_EWALD T + ORTHOGONAL_BASIS F + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../uff_table + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD ../uff_table &END PARAMETER &END DFTB &END QS &SCF + MAX_SCF 20 SCF_GUESS CORE - MAX_SCF 20 &END SCF - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX 25 - &END EWALD - POISSON_SOLVER ANALYTIC - PERIODIC NONE - &END POISSON &END DFT &SUBSYS &CELL @@ -45,15 +51,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ch2o-3 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/DFTB/regtest-scc/ch2o-4.inp b/tests/DFTB/regtest-scc/ch2o-4.inp index 74d4ea0f33..b0810819e6 100644 --- a/tests/DFTB/regtest-scc/ch2o-4.inp +++ b/tests/DFTB/regtest-scc/ch2o-4.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ch2o-4 + RUN_TYPE ENERGY +&END GLOBAL + #CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table #CPQA INCLUDE DFTB/scc/oo.spl @@ -14,20 +20,20 @@ &QS METHOD DFTB &DFTB - SELF_CONSISTENT T - DISPERSION T - ORTHOGONAL_BASIS F - DO_EWALD F + DISPERSION T + DO_EWALD F + ORTHOGONAL_BASIS F + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../uff_table + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD ../uff_table &END PARAMETER &END DFTB &END QS &SCF IGNORE_CONVERGENCE_FAILURE - MAX_SCF 20 + MAX_SCF 20 SCF_GUESS ATOMIC &OT ON PRECONDITIONER NONE @@ -40,15 +46,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ch2o-4 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/DFTB/regtest-scc/ch2o-5.inp b/tests/DFTB/regtest-scc/ch2o-5.inp index 475b08b038..a44f0367a9 100644 --- a/tests/DFTB/regtest-scc/ch2o-5.inp +++ b/tests/DFTB/regtest-scc/ch2o-5.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH2O-5 + RUN_TYPE GEO_OPT +&END GLOBAL #CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table @@ -15,20 +20,20 @@ &QS METHOD DFTB &DFTB - SELF_CONSISTENT T - DISPERSION T - ORTHOGONAL_BASIS F - DO_EWALD F + DISPERSION T + DO_EWALD F + ORTHOGONAL_BASIS F + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../uff_table + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD ../uff_table &END PARAMETER &END DFTB &END QS &SCF IGNORE_CONVERGENCE_FAILURE - MAX_SCF 20 + MAX_SCF 20 SCF_GUESS ATOMIC &OT ON PRECONDITIONER NONE @@ -41,15 +46,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH2O-5 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/DFTB/regtest-scc/ch2o-ot1.inp b/tests/DFTB/regtest-scc/ch2o-ot1.inp index 6d51557a4b..0ee4c0c2c9 100644 --- a/tests/DFTB/regtest-scc/ch2o-ot1.inp +++ b/tests/DFTB/regtest-scc/ch2o-ot1.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ch2o-ot1 + RUN_TYPE ENERGY +&END GLOBAL + #CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table #CPQA INCLUDE DFTB/scc/oo.spl @@ -14,17 +20,17 @@ &QS METHOD DFTB &DFTB - SELF_CONSISTENT T + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../uff_table + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD ../uff_table &END PARAMETER &END DFTB &END QS &SCF IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS ATOMIC &OT ON MINIMIZER DIIS @@ -38,15 +44,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ch2o-ot1 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/DFTB/regtest-scc/ch2o-ot2.inp b/tests/DFTB/regtest-scc/ch2o-ot2.inp index c5c3a28c8b..0857938b01 100644 --- a/tests/DFTB/regtest-scc/ch2o-ot2.inp +++ b/tests/DFTB/regtest-scc/ch2o-ot2.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ch2o-ot2 + RUN_TYPE ENERGY +&END GLOBAL + #CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table #CPQA INCLUDE DFTB/scc/oo.spl @@ -14,21 +20,21 @@ &QS METHOD DFTB &DFTB - SELF_CONSISTENT T + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../uff_table + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD ../uff_table &END PARAMETER &END DFTB &END QS &SCF IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS ATOMIC &OT ON - MINIMIZER CG LINESEARCH 2PNT + MINIMIZER CG PRECONDITIONER FULL_SINGLE &END OT &END SCF @@ -39,15 +45,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ch2o-ot2 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/DFTB/regtest-scc/ch2o-ot3.inp b/tests/DFTB/regtest-scc/ch2o-ot3.inp index ba284ea5b7..780fd13e75 100644 --- a/tests/DFTB/regtest-scc/ch2o-ot3.inp +++ b/tests/DFTB/regtest-scc/ch2o-ot3.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ch2o-ot3 + RUN_TYPE ENERGY +&END GLOBAL + #CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table #CPQA INCLUDE DFTB/scc/oo.spl @@ -14,17 +20,17 @@ &QS METHOD DFTB &DFTB - SELF_CONSISTENT T + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../uff_table + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD ../uff_table &END PARAMETER &END DFTB &END QS &SCF IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS ATOMIC &OT ON MINIMIZER DIIS @@ -38,15 +44,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ch2o-ot3 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/DFTB/regtest-scc/ch2o-ot4.inp b/tests/DFTB/regtest-scc/ch2o-ot4.inp index 0cc96d1e09..6aafbef999 100644 --- a/tests/DFTB/regtest-scc/ch2o-ot4.inp +++ b/tests/DFTB/regtest-scc/ch2o-ot4.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ch2o-ot4 + RUN_TYPE ENERGY +&END GLOBAL + #CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table #CPQA INCLUDE DFTB/scc/oo.spl @@ -14,17 +20,17 @@ &QS METHOD DFTB &DFTB - SELF_CONSISTENT T + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../uff_table + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD ../uff_table &END PARAMETER &END DFTB &END QS &SCF IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS ATOMIC &OT ON MINIMIZER DIIS @@ -38,15 +44,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ch2o-ot4 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/DFTB/regtest-scc/ch2o-ot6.inp b/tests/DFTB/regtest-scc/ch2o-ot6.inp index dc71437703..3ed224be82 100644 --- a/tests/DFTB/regtest-scc/ch2o-ot6.inp +++ b/tests/DFTB/regtest-scc/ch2o-ot6.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ch2o-ot6 + RUN_TYPE ENERGY +&END GLOBAL + #CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table #CPQA INCLUDE DFTB/scc/oo.spl @@ -14,17 +20,17 @@ &QS METHOD DFTB &DFTB - SELF_CONSISTENT T + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../uff_table + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD ../uff_table &END PARAMETER &END DFTB &END QS &SCF IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS ATOMIC &OT ON MINIMIZER CG @@ -38,15 +44,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ch2o-ot6 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/DFTB/regtest-scc/ch2o-p.inp b/tests/DFTB/regtest-scc/ch2o-p.inp index 91fc9267b3..9fffec9141 100644 --- a/tests/DFTB/regtest-scc/ch2o-p.inp +++ b/tests/DFTB/regtest-scc/ch2o-p.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ch2o-p + RUN_TYPE ENERGY +&END GLOBAL + #CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table #CPQA INCLUDE DFTB/scc/oo.spl @@ -11,24 +17,6 @@ #CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT - &QS - METHOD DFTB - &DFTB - SELF_CONSISTENT T - DISPERSION T - ORTHOGONAL_BASIS F - DO_EWALD F - &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../uff_table - &END PARAMETER - &END DFTB - &END QS - &SCF - SCF_GUESS CORE - MAX_SCF 20 - &END SCF &PRINT &MO CARTESIAN T @@ -36,7 +24,25 @@ EIGENVECTORS T OCCUPATION_NUMBERS T &END MO - &END PRINT + &END PRINT + &QS + METHOD DFTB + &DFTB + DISPERSION T + DO_EWALD F + ORTHOGONAL_BASIS F + SELF_CONSISTENT T + &PARAMETER + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD ../uff_table + &END PARAMETER + &END DFTB + &END QS + &SCF + MAX_SCF 20 + SCF_GUESS CORE + &END SCF &END DFT &SUBSYS &CELL @@ -44,15 +50,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ch2o-p - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/DFTB/regtest-scc/ch2o-r.inp b/tests/DFTB/regtest-scc/ch2o-r.inp index ed36c3f4f3..1a6f1adad8 100644 --- a/tests/DFTB/regtest-scc/ch2o-r.inp +++ b/tests/DFTB/regtest-scc/ch2o-r.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH2O + RUN_TYPE ENERGY +&END GLOBAL + #CPQA DEPENDS ch2o.inp #CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table @@ -10,27 +16,26 @@ #CPQA INCLUDE DFTB/scc/ho.spl #CPQA INCLUDE DFTB/scc/hc.spl #CPQA INCLUDE DFTB/scc/hh.spl - &FORCE_EVAL &DFT RESTART_FILE_NAME CH2O-5-RESTART.wfn &QS METHOD DFTB &DFTB - SELF_CONSISTENT T - DISPERSION T - ORTHOGONAL_BASIS F - DO_EWALD F + DISPERSION T + DO_EWALD F + ORTHOGONAL_BASIS F + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../uff_table + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD ../uff_table &END PARAMETER &END DFTB &END QS &SCF IGNORE_CONVERGENCE_FAILURE - MAX_SCF 20 + MAX_SCF 20 SCF_GUESS RESTART &END SCF &END DFT @@ -40,16 +45,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH2O - RUN_TYPE ENERGY - PRINT_LEVEL LOW - -&END GLOBAL diff --git a/tests/DFTB/regtest-scc/ch2o.inp b/tests/DFTB/regtest-scc/ch2o.inp index 69f7ad4f4b..e76cfedd68 100644 --- a/tests/DFTB/regtest-scc/ch2o.inp +++ b/tests/DFTB/regtest-scc/ch2o.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH2O-5 + RUN_TYPE ENERGY +&END GLOBAL + #CPQA DEPENDS ch2o-5.inp #CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table @@ -10,27 +16,26 @@ #CPQA INCLUDE DFTB/scc/ho.spl #CPQA INCLUDE DFTB/scc/hc.spl #CPQA INCLUDE DFTB/scc/hh.spl - &FORCE_EVAL &DFT RESTART_FILE_NAME CH2O-5-RESTART.wfn &QS METHOD DFTB &DFTB - SELF_CONSISTENT T - DISPERSION T - ORTHOGONAL_BASIS F - DO_EWALD F + DISPERSION T + DO_EWALD F + ORTHOGONAL_BASIS F + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../uff_table + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD ../uff_table &END PARAMETER &END DFTB &END QS &SCF IGNORE_CONVERGENCE_FAILURE - MAX_SCF 20 + MAX_SCF 20 SCF_GUESS RESTART &END SCF &END DFT @@ -40,15 +45,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH2O-5 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/DFTB/regtest-scc/co.inp b/tests/DFTB/regtest-scc/co.inp index a3ebd9f6c5..d967f9e946 100644 --- a/tests/DFTB/regtest-scc/co.inp +++ b/tests/DFTB/regtest-scc/co.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL HIGH + PROJECT co + RUN_TYPE ENERGY_FORCE +&END GLOBAL + #CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table #CPQA INCLUDE DFTB/scc/oo.spl @@ -9,24 +15,24 @@ &QS METHOD DFTB &DFTB - SELF_CONSISTENT T - ORTHOGONAL_BASIS F - DO_EWALD F + DO_EWALD F + ORTHOGONAL_BASIS F + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - SK_FILE C C cc.spl - SK_FILE C O co.spl - SK_FILE O C oc.spl - SK_FILE O O oo.spl + PARAM_FILE_PATH DFTB/scc + SK_FILE C C cc.spl + SK_FILE C O co.spl + SK_FILE O C oc.spl + SK_FILE O O oo.spl &END PARAMETER &END DFTB &END QS &SCF SCF_GUESS CORE &MIXING - METHOD DIRECT_P_MIXING - ALPHA 1. - &END + ALPHA 1. + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &END DFT &SUBSYS @@ -35,13 +41,8 @@ PERIODIC NONE &END CELL &COORD - C 0.000000 0.000000 0.000000 - O 1.100000 0.000000 0.000000 + C 0.000000 0.000000 0.000000 + O 1.100000 0.000000 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT co - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL HIGH -&END GLOBAL diff --git a/tests/DFTB/regtest-scc/fa2_atprop.inp b/tests/DFTB/regtest-scc/fa2_atprop.inp index b2fb823eeb..a83799b830 100644 --- a/tests/DFTB/regtest-scc/fa2_atprop.inp +++ b/tests/DFTB/regtest-scc/fa2_atprop.inp @@ -1,44 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH2O-5 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL - &PROPERTIES - &ATOMIC - ENERGY - &END ATOMIC - &END PROPERTIES &DFT &QS METHOD DFTB &DFTB - SELF_CONSISTENT T - DISPERSION T - ORTHOGONAL_BASIS F - DO_EWALD F + DISPERSION T + DO_EWALD F + ORTHOGONAL_BASIS F + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../uff_table + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD ../uff_table &END PARAMETER &END DFTB &END QS &SCF + MAX_SCF 20 SCF_GUESS ATOMIC - MAX_SCF 20 &END SCF &END DFT + &PROPERTIES + &ATOMIC + ENERGY + &END ATOMIC + &END PROPERTIES &SUBSYS &CELL ABC 20.0 20.0 20.0 PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH2O-5 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/DFTB/regtest-scc/fa_atprop.inp b/tests/DFTB/regtest-scc/fa_atprop.inp index 394999b0b3..5ec5b222a7 100644 --- a/tests/DFTB/regtest-scc/fa_atprop.inp +++ b/tests/DFTB/regtest-scc/fa_atprop.inp @@ -1,44 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ch2o-1 + RUN_TYPE GEO_OPT +&END GLOBAL + &FORCE_EVAL - &PROPERTIES - &ATOMIC - ENERGY - &END ATOMIC - &END PROPERTIES &DFT &QS METHOD DFTB &DFTB - SELF_CONSISTENT T - DISPERSION T - ORTHOGONAL_BASIS F - DO_EWALD F + DISPERSION T + DO_EWALD F + ORTHOGONAL_BASIS F + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../uff_table + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD ../uff_table &END PARAMETER &END DFTB &END QS &SCF + MAX_SCF 20 SCF_GUESS CORE - MAX_SCF 20 &END SCF &END DFT + &PROPERTIES + &ATOMIC + ENERGY + &END ATOMIC + &END PROPERTIES &SUBSYS &CELL ABC 20.0 20.0 20.0 PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ch2o-1 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/DFTB/regtest-scc/h2o-1.inp b/tests/DFTB/regtest-scc/h2o-1.inp index 8ee635bd0e..d255fd7410 100644 --- a/tests/DFTB/regtest-scc/h2o-1.inp +++ b/tests/DFTB/regtest-scc/h2o-1.inp @@ -1,3 +1,30 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o-1 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NPT_I + STEPS 2 + TEMPERATURE 330.0 + TIMESTEP 0.48 + &BAROSTAT + PRESSURE 1.0 + TIMECON 300 + &END BAROSTAT + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON [wavenumber_t] 2000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + #CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table #CPQA INCLUDE DFTB/scc/oo.spl @@ -5,163 +32,138 @@ #CPQA INCLUDE DFTB/scc/ho.spl #CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL + STRESS_TENSOR ANALYTICAL &DFT + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX 25 + &END EWALD + &END POISSON &QS METHOD DFTB &DFTB - SELF_CONSISTENT T - DO_EWALD T - DISPERSION F + DISPERSION F + DO_EWALD T + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../uff_table + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD ../uff_table &END PARAMETER &END DFTB &END QS &SCF + MAX_SCF 20 SCF_GUESS CORE &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.2 - &END - MAX_SCF 20 + ALPHA 0.2 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX 25 - &END EWALD - &END POISSON &END DFT &SUBSYS &CELL ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PROJECT h2o-1 - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NPT_I - STEPS 2 - TIMESTEP 0.48 - TEMPERATURE 330.0 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON [wavenumber_t] 2000 - MTS 2 - &END NOSE - &END - &BAROSTAT - PRESSURE 1.0 - TIMECON 300 - &END BAROSTAT - &END MD -&END MOTION diff --git a/tests/DFTB/regtest-scc/h2o-2.inp b/tests/DFTB/regtest-scc/h2o-2.inp index 2ce5f80c6c..dc669f09de 100644 --- a/tests/DFTB/regtest-scc/h2o-2.inp +++ b/tests/DFTB/regtest-scc/h2o-2.inp @@ -1,3 +1,18 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o-2 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 330.0 + TIMESTEP 0.48 + &END MD +&END MOTION + #CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table #CPQA INCLUDE DFTB/scc/oo.spl @@ -6,16 +21,24 @@ #CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX 16 + O_SPLINE 4 + &END EWALD + &END POISSON &QS METHOD DFTB &DFTB - SELF_CONSISTENT T - DO_EWALD T - DISPERSION F + DISPERSION F + DO_EWALD T + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../uff_table + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD ../uff_table &END PARAMETER &END DFTB &END QS @@ -24,133 +47,112 @@ MAX_SCF 5 SCF_GUESS CORE &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.2 - &END + ALPHA 0.2 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX 16 - O_SPLINE 4 - &END EWALD - &END POISSON &END DFT &SUBSYS &CELL ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o-2 - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 0.48 - TEMPERATURE 330.0 - &END MD -&END MOTION diff --git a/tests/DFTB/regtest-scc/h2o-3.inp b/tests/DFTB/regtest-scc/h2o-3.inp index 3db7ea4bcb..efcc9b1c6f 100644 --- a/tests/DFTB/regtest-scc/h2o-3.inp +++ b/tests/DFTB/regtest-scc/h2o-3.inp @@ -1,3 +1,26 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o-3 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVT + STEPS 2 + TEMPERATURE 330.0 + TIMESTEP 0.48 + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON [wavenumber_t] 2000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + #CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table #CPQA INCLUDE DFTB/scc/oo.spl @@ -6,16 +29,24 @@ #CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX 25 + O_SPLINE 5 + &END EWALD + &END POISSON &QS METHOD DFTB &DFTB - SELF_CONSISTENT T - DO_EWALD T - DISPERSION F + DISPERSION F + DO_EWALD T + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../uff_table + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD ../uff_table &END PARAMETER &END DFTB &END QS @@ -24,144 +55,115 @@ MAX_SCF 5 SCF_GUESS ATOMIC &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.2 - &END + ALPHA 0.2 + METHOD DIRECT_P_MIXING + &END MIXING &OT ON PRECONDITIONER NONE &END OT &END SCF - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX 25 - O_SPLINE 5 - &END EWALD - &END POISSON &END DFT &SUBSYS &CELL ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o-3 - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 2 - TIMESTEP 0.48 - TEMPERATURE 330.0 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON [wavenumber_t] 2000 - MTS 2 - &END NOSE - &END - &END MD -&END MOTION diff --git a/tests/DFTB/regtest-scc/h2o-4.inp b/tests/DFTB/regtest-scc/h2o-4.inp index c00003ea2a..ddbd45b68e 100644 --- a/tests/DFTB/regtest-scc/h2o-4.inp +++ b/tests/DFTB/regtest-scc/h2o-4.inp @@ -1,3 +1,30 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o-4 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NPT_I + STEPS 2 + TEMPERATURE 330.0 + TIMESTEP 0.48 + &BAROSTAT + PRESSURE 1.0 + TIMECON 300 + &END BAROSTAT + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON [wavenumber_t] 2000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + #CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table #CPQA INCLUDE DFTB/scc/oo.spl @@ -5,164 +32,139 @@ #CPQA INCLUDE DFTB/scc/ho.spl #CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL + STRESS_TENSOR ANALYTICAL &DFT + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX 16 + O_SPLINE 4 + &END EWALD + &END POISSON &QS METHOD DFTB &DFTB - SELF_CONSISTENT T - DO_EWALD T - DISPERSION F + DISPERSION F + DO_EWALD T + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../uff_table + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD ../uff_table &END PARAMETER &END DFTB &END QS &SCF + MAX_SCF 20 SCF_GUESS CORE &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.2 - &END - MAX_SCF 20 + ALPHA 0.2 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX 16 - O_SPLINE 4 - &END EWALD - &END POISSON &END DFT &SUBSYS &CELL ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PROJECT h2o-4 - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NPT_I - STEPS 2 - TIMESTEP 0.48 - TEMPERATURE 330.0 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON [wavenumber_t] 2000 - MTS 2 - &END NOSE - &END - &BAROSTAT - PRESSURE 1.0 - TIMECON 300 - &END BAROSTAT - &END MD -&END MOTION diff --git a/tests/DFTB/regtest-scc/h2o-5.inp b/tests/DFTB/regtest-scc/h2o-5.inp index 49edcae4d1..9c21423a35 100644 --- a/tests/DFTB/regtest-scc/h2o-5.inp +++ b/tests/DFTB/regtest-scc/h2o-5.inp @@ -1,3 +1,30 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o-5 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NPT_I + STEPS 2 + TEMPERATURE 330.0 + TIMESTEP 0.48 + &BAROSTAT + PRESSURE 1.0 + TIMECON 300 + &END BAROSTAT + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON [wavenumber_t] 2000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + #CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table #CPQA INCLUDE DFTB/scc/oo.spl @@ -5,164 +32,139 @@ #CPQA INCLUDE DFTB/scc/ho.spl #CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL + STRESS_TENSOR ANALYTICAL &DFT SUBCELLS 10.0 + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX 25 + &END EWALD + &END POISSON &QS METHOD DFTB &DFTB - SELF_CONSISTENT T - DO_EWALD T - DISPERSION F + DISPERSION F + DO_EWALD T + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../uff_table + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD ../uff_table &END PARAMETER &END DFTB &END QS &SCF + MAX_SCF 20 SCF_GUESS CORE &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.2 - &END - MAX_SCF 20 + ALPHA 0.2 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX 25 - &END EWALD - &END POISSON &END DFT &SUBSYS &CELL ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PROJECT h2o-5 - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NPT_I - STEPS 2 - TIMESTEP 0.48 - TEMPERATURE 330.0 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON [wavenumber_t] 2000 - MTS 2 - &END NOSE - &END - &BAROSTAT - PRESSURE 1.0 - TIMECON 300 - &END BAROSTAT - &END MD -&END MOTION diff --git a/tests/DFTB/regtest-scc/h2o-6.inp b/tests/DFTB/regtest-scc/h2o-6.inp index b85a291f44..ae9631ea87 100644 --- a/tests/DFTB/regtest-scc/h2o-6.inp +++ b/tests/DFTB/regtest-scc/h2o-6.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o-6 + RUN_TYPE ENERGY_FORCE +&END GLOBAL + #CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table #CPQA INCLUDE DFTB/scc/oo.spl @@ -8,158 +14,153 @@ STRESS_TENSOR ANALYTICAL &DFT SUBCELLS 10.0 + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX 25 + &END EWALD + &END POISSON &QS METHOD DFTB &DFTB - DIAGONAL_DFTB3 T - SELF_CONSISTENT T - DO_EWALD T - DISPERSION T - HB_SR_GAMMA T - &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - HB_SR_PARAM 4.85 - DISPERSION_TYPE D3 - DISPERSION_PARAMETER_FILE dftd3.dat - D3_SCALING 1.0 1.5 1.5 - &END PARAMETER + DIAGONAL_DFTB3 T + DISPERSION T + DO_EWALD T + HB_SR_GAMMA T + SELF_CONSISTENT T + &PARAMETER + D3_SCALING 1.0 1.5 1.5 + DISPERSION_PARAMETER_FILE dftd3.dat + DISPERSION_TYPE D3 + HB_SR_PARAM 4.85 + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + &END PARAMETER &END DFTB &END QS &SCF + EPS_SCF 1.E-8 + MAX_SCF 20 SCF_GUESS ATOMIC - MAX_SCF 20 - EPS_SCF 1.E-8 - &OUTER_SCF - MAX_SCF 5 - EPS_SCF 1.E-8 - &END &OT - MINIMIZER CG - LINESEARCH 3PNT - PRECONDITIONER FULL_SINGLE_INVERSE - &END + LINESEARCH 3PNT + MINIMIZER CG + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.E-8 + MAX_SCF 5 + &END OUTER_SCF &END SCF - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX 25 - &END EWALD - &END POISSON &END DFT &SUBSYS &CELL ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &KIND O - DFTB3_PARAM -0.14 - &END + DFTB3_PARAM -0.14 + &END KIND &KIND H - DFTB3_PARAM -0.05 - &END + DFTB3_PARAM -0.05 + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o-6 - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/DFTB/regtest-scc/h2o-7.inp b/tests/DFTB/regtest-scc/h2o-7.inp index 0791582115..b905d5c367 100644 --- a/tests/DFTB/regtest-scc/h2o-7.inp +++ b/tests/DFTB/regtest-scc/h2o-7.inp @@ -1,3 +1,30 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o-7 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NPT_I + STEPS 2 + TEMPERATURE 330.0 + TIMESTEP 0.48 + &BAROSTAT + PRESSURE 1.0 + TIMECON 300 + &END BAROSTAT + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON [wavenumber_t] 2000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + #CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table #CPQA INCLUDE DFTB/scc/oo.spl @@ -5,180 +32,155 @@ #CPQA INCLUDE DFTB/scc/ho.spl #CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL + STRESS_TENSOR ANALYTICAL &DFT SUBCELLS 10.0 + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX 25 + &END EWALD + &END POISSON &QS METHOD DFTB &DFTB - DIAGONAL_DFTB3 T - SELF_CONSISTENT T - DO_EWALD T - DISPERSION T - HB_SR_GAMMA T - &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - HB_SR_PARAM 4.85 - DISPERSION_TYPE D3 - DISPERSION_PARAMETER_FILE dftd3.dat - D3_SCALING 1.0 1.5 1.5 - &END PARAMETER + DIAGONAL_DFTB3 T + DISPERSION T + DO_EWALD T + HB_SR_GAMMA T + SELF_CONSISTENT T + &PARAMETER + D3_SCALING 1.0 1.5 1.5 + DISPERSION_PARAMETER_FILE dftd3.dat + DISPERSION_TYPE D3 + HB_SR_PARAM 4.85 + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + &END PARAMETER &END DFTB &END QS &SCF + EPS_SCF 1.E-6 + MAX_SCF 20 SCF_GUESS ATOMIC - MAX_SCF 20 - EPS_SCF 1.E-6 - &OUTER_SCF - MAX_SCF 5 - EPS_SCF 1.E-6 - &END &OT - MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE_INVERSE - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.E-6 + MAX_SCF 5 + &END OUTER_SCF &END SCF - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX 25 - &END EWALD - &END POISSON &END DFT &SUBSYS &CELL ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &KIND O - DFTB3_PARAM -0.14 - &END + DFTB3_PARAM -0.14 + &END KIND &KIND H - DFTB3_PARAM -0.05 - &END + DFTB3_PARAM -0.05 + &END KIND &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PROJECT h2o-7 - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NPT_I - STEPS 2 - TIMESTEP 0.48 - TEMPERATURE 330.0 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON [wavenumber_t] 2000 - MTS 2 - &END NOSE - &END - &BAROSTAT - PRESSURE 1.0 - TIMECON 300 - &END BAROSTAT - &END MD -&END MOTION diff --git a/tests/DFTB/regtest-scc/h2o-atprop1.inp b/tests/DFTB/regtest-scc/h2o-atprop1.inp index d54b8b23c8..7317a85f3c 100644 --- a/tests/DFTB/regtest-scc/h2o-atprop1.inp +++ b/tests/DFTB/regtest-scc/h2o-atprop1.inp @@ -1,174 +1,176 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NPT_I + STEPS 5 + TEMPERATURE 330.0 + TIMESTEP 0.48 + &BAROSTAT + PRESSURE 1.0 + TIMECON 300 + &END BAROSTAT + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON [wavenumber_t] 2000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL STRESS_TENSOR ANALYTICAL - &PROPERTIES - &ATOMIC - ENERGY - PRESSURE - &END ATOMIC - &END PROPERTIES &DFT + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX 45 + O_SPLINE 8 + &END EWALD + &END POISSON &QS METHOD DFTB &DFTB - SELF_CONSISTENT T - DO_EWALD T - DISPERSION T - DIAGONAL_DFTB3 F - HB_SR_GAMMA F + DIAGONAL_DFTB3 F + DISPERSION T + DO_EWALD T + HB_SR_GAMMA F + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - DISPERSION_TYPE D3 - DISPERSION_RADIUS 15. - COORDINATION_CUTOFF 1.e-4 - D3_SCALING 1.0 1.0 1.5 - DISPERSION_PARAMETER_FILE dftd3.dat + COORDINATION_CUTOFF 1.e-4 + D3_SCALING 1.0 1.0 1.5 + DISPERSION_PARAMETER_FILE dftd3.dat + DISPERSION_RADIUS 15. + DISPERSION_TYPE D3 + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc &END PARAMETER &END DFTB &END QS &SCF + MAX_SCF 20 SCF_GUESS CORE &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.75 - &END - MAX_SCF 20 + ALPHA 0.75 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX 45 - O_SPLINE 8 - &END EWALD - &END POISSON &END DFT + &PROPERTIES + &ATOMIC + ENERGY + PRESSURE + &END ATOMIC + &END PROPERTIES &SUBSYS &CELL ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NPT_I - STEPS 5 - TIMESTEP 0.48 - TEMPERATURE 330.0 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON [wavenumber_t] 2000 - MTS 2 - &END NOSE - &END - &BAROSTAT - PRESSURE 1.0 - TIMECON 300 - &END BAROSTAT - &END MD -&END MOTION diff --git a/tests/DFTB/regtest-scc/h2o-atprop2.inp b/tests/DFTB/regtest-scc/h2o-atprop2.inp index 092fd544d8..0b72e748a5 100644 --- a/tests/DFTB/regtest-scc/h2o-atprop2.inp +++ b/tests/DFTB/regtest-scc/h2o-atprop2.inp @@ -1,180 +1,182 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NPT_I + STEPS 5 + TEMPERATURE 330.0 + TIMESTEP 0.48 + &BAROSTAT + PRESSURE 1.0 + TIMECON 300 + &END BAROSTAT + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON [wavenumber_t] 2000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL STRESS_TENSOR ANALYTICAL - &PROPERTIES - &ATOMIC - ENERGY - PRESSURE - &END ATOMIC - &END PROPERTIES &DFT + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX 45 + O_SPLINE 8 + &END EWALD + &END POISSON &QS METHOD DFTB &DFTB - SELF_CONSISTENT T - DO_EWALD T - DISPERSION T - DIAGONAL_DFTB3 T - HB_SR_GAMMA T + DIAGONAL_DFTB3 T + DISPERSION T + DO_EWALD T + HB_SR_GAMMA T + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - DISPERSION_TYPE D3 - DISPERSION_RADIUS 15. - COORDINATION_CUTOFF 1.e-4 - D3_SCALING 1.0 1.0 1.5 - DISPERSION_PARAMETER_FILE dftd3.dat + COORDINATION_CUTOFF 1.e-4 + D3_SCALING 1.0 1.0 1.5 + DISPERSION_PARAMETER_FILE dftd3.dat + DISPERSION_RADIUS 15. + DISPERSION_TYPE D3 + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc &END PARAMETER &END DFTB &END QS &SCF + MAX_SCF 20 SCF_GUESS CORE &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.75 - &END - MAX_SCF 20 + ALPHA 0.75 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX 45 - O_SPLINE 8 - &END EWALD - &END POISSON &END DFT + &PROPERTIES + &ATOMIC + ENERGY + PRESSURE + &END ATOMIC + &END PROPERTIES &SUBSYS &CELL ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &KIND O - DFTB3_PARAM -0.14 - &END + DFTB3_PARAM -0.14 + &END KIND &KIND H - DFTB3_PARAM -0.05 - &END + DFTB3_PARAM -0.05 + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NPT_I - STEPS 5 - TIMESTEP 0.48 - TEMPERATURE 330.0 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON [wavenumber_t] 2000 - MTS 2 - &END NOSE - &END - &BAROSTAT - PRESSURE 1.0 - TIMECON 300 - &END BAROSTAT - &END MD -&END MOTION diff --git a/tests/DFTB/regtest-scc/h2o-atprop3.inp b/tests/DFTB/regtest-scc/h2o-atprop3.inp index 255a0d8d4f..ad7c7952fd 100644 --- a/tests/DFTB/regtest-scc/h2o-atprop3.inp +++ b/tests/DFTB/regtest-scc/h2o-atprop3.inp @@ -1,176 +1,178 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NPT_I + STEPS 5 + TEMPERATURE 330.0 + TIMESTEP 0.48 + &BAROSTAT + PRESSURE 1.0 + TIMECON 300 + &END BAROSTAT + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON [wavenumber_t] 2000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL STRESS_TENSOR ANALYTICAL - &PROPERTIES - &ATOMIC - ENERGY - PRESSURE - &END ATOMIC - &END PROPERTIES &DFT + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX 45 + O_SPLINE 8 + &END EWALD + &END POISSON &QS METHOD DFTB &DFTB - SELF_CONSISTENT T - DO_EWALD T - DISPERSION T - DIAGONAL_DFTB3 T - HB_SR_GAMMA T + DIAGONAL_DFTB3 T + DISPERSION T + DO_EWALD T + HB_SR_GAMMA T + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../uff_table + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD ../uff_table &END PARAMETER &END DFTB &END QS &SCF + MAX_SCF 20 SCF_GUESS CORE &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.75 - &END - MAX_SCF 20 + ALPHA 0.75 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX 45 - O_SPLINE 8 - &END EWALD - &END POISSON &END DFT + &PROPERTIES + &ATOMIC + ENERGY + PRESSURE + &END ATOMIC + &END PROPERTIES &SUBSYS &CELL ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &KIND O - DFTB3_PARAM -0.14 - &END + DFTB3_PARAM -0.14 + &END KIND &KIND H - DFTB3_PARAM -0.05 - &END + DFTB3_PARAM -0.05 + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NPT_I - STEPS 5 - TIMESTEP 0.48 - TEMPERATURE 330.0 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON [wavenumber_t] 2000 - MTS 2 - &END NOSE - &END - &BAROSTAT - PRESSURE 1.0 - TIMECON 300 - &END BAROSTAT - &END MD -&END MOTION diff --git a/tests/DFTB/regtest-scc/h2o.inp b/tests/DFTB/regtest-scc/h2o.inp index 67f1ec1f18..5f3625ed43 100644 --- a/tests/DFTB/regtest-scc/h2o.inp +++ b/tests/DFTB/regtest-scc/h2o.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o + RUN_TYPE ENERGY_FORCE +&END GLOBAL + #CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table #CPQA INCLUDE DFTB/scc/oo.spl @@ -6,142 +12,137 @@ #CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX 25 + O_SPLINE 5 + &END EWALD + &END POISSON &QS METHOD DFTB &DFTB - SELF_CONSISTENT T - DO_EWALD T - DISPERSION T + DISPERSION T + DO_EWALD T + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../uff_table + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD ../uff_table &END PARAMETER &END DFTB &END QS &SCF + MAX_SCF 20 SCF_GUESS CORE &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.2 - &END - MAX_SCF 20 + ALPHA 0.2 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX 25 - O_SPLINE 5 - &END EWALD - &END POISSON &END DFT &SUBSYS &CELL ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/DFTB/regtest-scc/h2o_atprop.inp b/tests/DFTB/regtest-scc/h2o_atprop.inp index 5c5be540e5..c910271311 100644 --- a/tests/DFTB/regtest-scc/h2o_atprop.inp +++ b/tests/DFTB/regtest-scc/h2o_atprop.inp @@ -1,166 +1,168 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o-1 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NPT_I + STEPS 10 + TEMPERATURE 330.0 + TIMESTEP 0.48 + &BAROSTAT + PRESSURE 1.0 + TIMECON 300 + &END BAROSTAT + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON [wavenumber_t] 2000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL STRESS_TENSOR ANALYTICAL - &PROPERTIES - &ATOMIC - ENERGY - &END ATOMIC - &END PROPERTIES &DFT + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX 25 + &END EWALD + &END POISSON &QS METHOD DFTB &DFTB - SELF_CONSISTENT T - DO_EWALD T - DISPERSION F + DISPERSION F + DO_EWALD T + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../uff_table + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD ../uff_table &END PARAMETER &END DFTB &END QS &SCF + MAX_SCF 20 SCF_GUESS CORE &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.2 - &END - MAX_SCF 20 + ALPHA 0.2 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX 25 - &END EWALD - &END POISSON &END DFT + &PROPERTIES + &ATOMIC + ENERGY + &END ATOMIC + &END PROPERTIES &SUBSYS &CELL ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o-1 - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NPT_I - STEPS 10 - TIMESTEP 0.48 - TEMPERATURE 330.0 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON [wavenumber_t] 2000 - MTS 2 - &END NOSE - &END - &BAROSTAT - PRESSURE 1.0 - TIMECON 300 - &END BAROSTAT - &END MD -&END MOTION diff --git a/tests/DFTB/regtest-scc/h2o_disp1.inp b/tests/DFTB/regtest-scc/h2o_disp1.inp index 44691fca83..5bf12930d9 100644 --- a/tests/DFTB/regtest-scc/h2o_disp1.inp +++ b/tests/DFTB/regtest-scc/h2o_disp1.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL HIGH + PROJECT h2o + RUN_TYPE ENERGY_FORCE +&END GLOBAL + #CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table #CPQA INCLUDE DFTB/scc/oo.spl @@ -6,143 +12,138 @@ #CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX 25 + O_SPLINE 5 + &END EWALD + &END POISSON &QS METHOD DFTB &DFTB - SELF_CONSISTENT T - DO_EWALD T - DISPERSION T + DISPERSION T + DO_EWALD T + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - DISPERSION_TYPE UFF - UFF_FORCE_FIELD ../uff_table + DISPERSION_TYPE UFF + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD ../uff_table &END PARAMETER &END DFTB &END QS &SCF + MAX_SCF 20 SCF_GUESS CORE &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.2 - &END - MAX_SCF 20 + ALPHA 0.2 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX 25 - O_SPLINE 5 - &END EWALD - &END POISSON &END DFT &SUBSYS &CELL ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL HIGH -&END GLOBAL diff --git a/tests/DFTB/regtest-scc/h2o_disp2.inp b/tests/DFTB/regtest-scc/h2o_disp2.inp index 94f3e7d8db..6a86deaab4 100644 --- a/tests/DFTB/regtest-scc/h2o_disp2.inp +++ b/tests/DFTB/regtest-scc/h2o_disp2.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o + RUN_TYPE ENERGY_FORCE +&END GLOBAL + #CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE DFTB/scc/oo.spl #CPQA INCLUDE DFTB/scc/oh.spl @@ -5,146 +11,141 @@ #CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX 25 + O_SPLINE 5 + &END EWALD + &END POISSON &QS METHOD DFTB &DFTB - SELF_CONSISTENT T - DO_EWALD T - DISPERSION T + DISPERSION T + DO_EWALD T + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - DISPERSION_TYPE D3 - DISPERSION_RADIUS 15. - COORDINATION_CUTOFF 1.e-4 - D3_SCALING 1.0 1.0 1.5 - DISPERSION_PARAMETER_FILE dftd3.dat + COORDINATION_CUTOFF 1.e-4 + D3_SCALING 1.0 1.0 1.5 + DISPERSION_PARAMETER_FILE dftd3.dat + DISPERSION_RADIUS 15. + DISPERSION_TYPE D3 + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc &END PARAMETER &END DFTB &END QS &SCF + MAX_SCF 20 SCF_GUESS CORE &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.2 - &END - MAX_SCF 20 + ALPHA 0.2 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX 25 - O_SPLINE 5 - &END EWALD - &END POISSON &END DFT &SUBSYS &CELL ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/DFTB/regtest-scc/h2o_disp3.inp b/tests/DFTB/regtest-scc/h2o_disp3.inp index ccd681b0d7..b1514d00e9 100644 --- a/tests/DFTB/regtest-scc/h2o_disp3.inp +++ b/tests/DFTB/regtest-scc/h2o_disp3.inp @@ -1,3 +1,24 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 5 + TEMPERATURE 300 + TIMESTEP 0.5 + &END MD + &PRINT + &TRAJECTORY OFF + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + #CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE DFTB/scc/oo.spl #CPQA INCLUDE DFTB/scc/oh.spl @@ -5,160 +26,141 @@ #CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX 25 + O_SPLINE 5 + &END EWALD + &END POISSON &QS METHOD DFTB &DFTB - SELF_CONSISTENT T - DO_EWALD T - DISPERSION T + DISPERSION T + DO_EWALD T + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - DISPERSION_TYPE D3 - DISPERSION_RADIUS 15. - COORDINATION_CUTOFF 1.e-4 - D3_SCALING 1.0 1.0 1.5 - DISPERSION_PARAMETER_FILE dftd3.dat + COORDINATION_CUTOFF 1.e-4 + D3_SCALING 1.0 1.0 1.5 + DISPERSION_PARAMETER_FILE dftd3.dat + DISPERSION_RADIUS 15. + DISPERSION_TYPE D3 + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc &END PARAMETER &END DFTB &END QS &SCF + MAX_SCF 20 SCF_GUESS CORE &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.2 - &END - MAX_SCF 20 + ALPHA 0.2 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX 25 - O_SPLINE 5 - &END EWALD - &END POISSON &END DFT &SUBSYS &CELL ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 5 - TIMESTEP 0.5 - TEMPERATURE 300 - &END MD - &PRINT - &VELOCITIES OFF - &END - &TRAJECTORY OFF - &END - &END -&END diff --git a/tests/DFTB/regtest-scc/h2o_emd.inp b/tests/DFTB/regtest-scc/h2o_emd.inp index 51250e7187..a94ccd6a14 100644 --- a/tests/DFTB/regtest-scc/h2o_emd.inp +++ b/tests/DFTB/regtest-scc/h2o_emd.inp @@ -1,3 +1,18 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT h2o_emd + RUN_TYPE EHRENFEST_DYN +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 20 + TEMPERATURE 330.0 + TIMESTEP [au_t] 0.5 + &END MD +&END MOTION + #CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table #CPQA INCLUDE DFTB/scc/oo.spl @@ -6,72 +21,58 @@ #CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT - &QS - METHOD DFTB - &DFTB - SELF_CONSISTENT T - DO_EWALD T - DISPERSION T - &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../uff_table - &END PARAMETER - &END DFTB - &END QS - &SCF - SCF_GUESS CORE - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.2 - &END - MAX_SCF 20 - &END SCF &POISSON &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX 25 - O_SPLINE 5 + ALPHA 0.35 + EWALD_TYPE SPME + GMAX 25 + O_SPLINE 5 &END EWALD &END POISSON &PRINT - &MULLIKEN - &END MULLIKEN - &MOMENTS - &END MOMENTS + &MOMENTS + &END MOMENTS + &MULLIKEN + &END MULLIKEN &END PRINT + &QS + METHOD DFTB + &DFTB + DISPERSION T + DO_EWALD T + SELF_CONSISTENT T + &PARAMETER + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD ../uff_table + &END PARAMETER + &END DFTB + &END QS &REAL_TIME_PROPAGATION - MAX_ITER 50 - MAT_EXP PADE - EXP_ACCURACY 1.0E-10 - EPS_ITER 1.0E-9 - PROPAGATOR ETRS - INITIAL_WFN SCF_WFN - &END + EPS_ITER 1.0E-9 + EXP_ACCURACY 1.0E-10 + INITIAL_WFN SCF_WFN + MAT_EXP PADE + MAX_ITER 50 + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION + &SCF + MAX_SCF 20 + SCF_GUESS CORE + &MIXING + ALPHA 0.2 + METHOD DIRECT_P_MIXING + &END MIXING + &END SCF &END DFT &SUBSYS &CELL ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - &END COORD + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o_emd - RUN_TYPE EHRENFEST_DYN - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 20 - TIMESTEP [au_t] 0.5 - TEMPERATURE 330.0 - &END MD -&END MOTION - diff --git a/tests/DFTB/regtest-scc/h2o_hb_corr.inp b/tests/DFTB/regtest-scc/h2o_hb_corr.inp index 07faf9ea25..1253d9924c 100644 --- a/tests/DFTB/regtest-scc/h2o_hb_corr.inp +++ b/tests/DFTB/regtest-scc/h2o_hb_corr.inp @@ -1,3 +1,13 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o_hb_corr + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DX 0.001 +&END DEBUG + #CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table #CPQA INCLUDE DFTB/scc/oo.spl @@ -6,65 +16,57 @@ #CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX 25 + O_SPLINE 5 + &END EWALD + &END POISSON &QS METHOD DFTB &DFTB + DISPERSION T + DO_EWALD T HB_SR_GAMMA - SELF_CONSISTENT T - DO_EWALD T - DISPERSION T + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../uff_table + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD ../uff_table &END PARAMETER &END DFTB &END QS &SCF + MAX_SCF 20 SCF_GUESS CORE &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.2 - &END - MAX_SCF 20 + ALPHA 0.2 + METHOD DIRECT_P_MIXING + &END MIXING &PRINT &RESTART OFF - &END + &END RESTART &RESTART_HISTORY OFF - &END - &END + &END RESTART_HISTORY + &END PRINT &END SCF - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX 25 - O_SPLINE 5 - &END EWALD - &END POISSON &END DFT &SUBSYS &CELL ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o_hb_corr - RUN_TYPE DEBUG - PRINT_LEVEL LOW -&END GLOBAL -&DEBUG -DX 0.001 -&END diff --git a/tests/DFTB/regtest-scc/h2o_hb_corr_1.inp b/tests/DFTB/regtest-scc/h2o_hb_corr_1.inp index 41e34ebaf6..6d5ad23a47 100644 --- a/tests/DFTB/regtest-scc/h2o_hb_corr_1.inp +++ b/tests/DFTB/regtest-scc/h2o_hb_corr_1.inp @@ -1,3 +1,13 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o_hb_corr + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DX 0.001 +&END DEBUG + #CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table #CPQA INCLUDE DFTB/scc/oo.spl @@ -6,66 +16,58 @@ #CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX 25 + O_SPLINE 5 + &END EWALD + &END POISSON &QS METHOD DFTB &DFTB - HB_SR_GAMMA T - SELF_CONSISTENT T - DO_EWALD T - DISPERSION T + DISPERSION T + DO_EWALD T + HB_SR_GAMMA T + SELF_CONSISTENT T &PARAMETER - HB_SR_PARAM 4.0 - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../uff_table + HB_SR_PARAM 4.0 + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD ../uff_table &END PARAMETER &END DFTB &END QS &SCF + MAX_SCF 20 SCF_GUESS CORE &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.2 - &END - MAX_SCF 20 + ALPHA 0.2 + METHOD DIRECT_P_MIXING + &END MIXING &PRINT &RESTART OFF - &END + &END RESTART &RESTART_HISTORY OFF - &END - &END + &END RESTART_HISTORY + &END PRINT &END SCF - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX 25 - O_SPLINE 5 - &END EWALD - &END POISSON &END DFT &SUBSYS &CELL ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o_hb_corr - RUN_TYPE DEBUG - PRINT_LEVEL LOW -&END GLOBAL -&DEBUG -DX 0.001 -&END diff --git a/tests/DFTB/regtest-scc/h2o_hb_corr_2.inp b/tests/DFTB/regtest-scc/h2o_hb_corr_2.inp index 0198a73846..3da4d53224 100644 --- a/tests/DFTB/regtest-scc/h2o_hb_corr_2.inp +++ b/tests/DFTB/regtest-scc/h2o_hb_corr_2.inp @@ -1,3 +1,13 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o_hb_corr + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DX 0.001 +&END DEBUG + #CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table #CPQA INCLUDE DFTB/scc/oo.spl @@ -6,66 +16,58 @@ #CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX 25 + O_SPLINE 5 + &END EWALD + &END POISSON &QS METHOD DFTB &DFTB - HB_SR_GAMMA T - SELF_CONSISTENT T - DO_EWALD T - DISPERSION T + DISPERSION T + DO_EWALD T + HB_SR_GAMMA T + SELF_CONSISTENT T &PARAMETER - HB_SR_PARAM 3.56 - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../uff_table + HB_SR_PARAM 3.56 + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD ../uff_table &END PARAMETER &END DFTB &END QS &SCF + MAX_SCF 20 SCF_GUESS CORE &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.2 - &END - MAX_SCF 20 + ALPHA 0.2 + METHOD DIRECT_P_MIXING + &END MIXING &PRINT &RESTART OFF - &END + &END RESTART &RESTART_HISTORY OFF - &END - &END + &END RESTART_HISTORY + &END PRINT &END SCF - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX 25 - O_SPLINE 5 - &END EWALD - &END POISSON &END DFT &SUBSYS &CELL ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o_hb_corr - RUN_TYPE DEBUG - PRINT_LEVEL LOW -&END GLOBAL -&DEBUG -DX 0.001 -&END diff --git a/tests/DFTB/regtest-scc/h2o_md.inp b/tests/DFTB/regtest-scc/h2o_md.inp index 317144cb1d..f7b40923d1 100644 --- a/tests/DFTB/regtest-scc/h2o_md.inp +++ b/tests/DFTB/regtest-scc/h2o_md.inp @@ -1,3 +1,26 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVT + STEPS 5 + TEMPERATURE 330.0 + TIMESTEP 0.48 + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON [wavenumber_t] 2000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + #CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table #CPQA INCLUDE DFTB/scc/oo.spl @@ -6,165 +29,143 @@ #CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX 25 + O_SPLINE 5 + &END EWALD + &END POISSON + &PRINT + &MOMENTS + &END MOMENTS + &MULLIKEN + &END MULLIKEN + &END PRINT &QS METHOD DFTB &DFTB - SELF_CONSISTENT T - DO_EWALD T - DISPERSION T + DISPERSION T + DO_EWALD T + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../uff_table + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD ../uff_table &END PARAMETER &END DFTB &END QS &SCF + MAX_SCF 20 SCF_GUESS CORE &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.2 - &END - MAX_SCF 20 + ALPHA 0.2 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX 25 - O_SPLINE 5 - &END EWALD - &END POISSON - &PRINT - &MULLIKEN - &END MULLIKEN - &MOMENTS - &END MOMENTS - &END PRINT &END DFT &SUBSYS &CELL ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 5 - TIMESTEP 0.48 - TEMPERATURE 330.0 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON [wavenumber_t] 2000 - MTS 2 - &END NOSE - &END - &END MD -&END MOTION - diff --git a/tests/DFTB/regtest-scc/h2o_rtp.inp b/tests/DFTB/regtest-scc/h2o_rtp.inp index 5d7e96af68..23cf8d0319 100644 --- a/tests/DFTB/regtest-scc/h2o_rtp.inp +++ b/tests/DFTB/regtest-scc/h2o_rtp.inp @@ -1,3 +1,18 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT h2o_emd + RUN_TYPE RT_PROPAGATION +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 20 + TEMPERATURE 330.0 + TIMESTEP [au_t] 0.5 + &END MD +&END MOTION + #CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table #CPQA INCLUDE DFTB/scc/oo.spl @@ -6,72 +21,58 @@ #CPQA INCLUDE DFTB/scc/hh.spl &FORCE_EVAL &DFT - &QS - METHOD DFTB - &DFTB - SELF_CONSISTENT T - DO_EWALD T - DISPERSION T - &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../uff_table - &END PARAMETER - &END DFTB - &END QS - &SCF - SCF_GUESS CORE - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.2 - &END - MAX_SCF 20 - &END SCF &POISSON &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX 25 - O_SPLINE 5 + ALPHA 0.35 + EWALD_TYPE SPME + GMAX 25 + O_SPLINE 5 &END EWALD &END POISSON &PRINT - &MULLIKEN - &END MULLIKEN - &MOMENTS - &END MOMENTS + &MOMENTS + &END MOMENTS + &MULLIKEN + &END MULLIKEN &END PRINT + &QS + METHOD DFTB + &DFTB + DISPERSION T + DO_EWALD T + SELF_CONSISTENT T + &PARAMETER + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD ../uff_table + &END PARAMETER + &END DFTB + &END QS &REAL_TIME_PROPAGATION - MAX_ITER 50 - MAT_EXP PADE - EXP_ACCURACY 1.0E-10 - EPS_ITER 1.0E-9 - PROPAGATOR ETRS - INITIAL_WFN SCF_WFN - &END + EPS_ITER 1.0E-9 + EXP_ACCURACY 1.0E-10 + INITIAL_WFN SCF_WFN + MAT_EXP PADE + MAX_ITER 50 + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION + &SCF + MAX_SCF 20 + SCF_GUESS CORE + &MIXING + ALPHA 0.2 + METHOD DIRECT_P_MIXING + &END MIXING + &END SCF &END DFT &SUBSYS &CELL ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - &END COORD + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o_emd - RUN_TYPE RT_PROPAGATION - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 20 - TIMESTEP [au_t] 0.5 - TEMPERATURE 330.0 - &END MD -&END MOTION - diff --git a/tests/DFTB/regtest-scc/test-lsd.inp b/tests/DFTB/regtest-scc/test-lsd.inp index d6bdae6a78..982f19bc5b 100644 --- a/tests/DFTB/regtest-scc/test-lsd.inp +++ b/tests/DFTB/regtest-scc/test-lsd.inp @@ -1,20 +1,25 @@ +&GLOBAL + PROJECT test-lsd + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL &DFT LSD &QS METHOD DFTB &DFTB - SELF_CONSISTENT T + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../uff_table + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD ../uff_table &END PARAMETER &END DFTB &END QS &SCF + MAX_SCF 50 SCF_GUESS ATOMIC - MAX_SCF 50 &OT ON PRECONDITIONER NONE &END OT @@ -26,14 +31,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT test-lsd - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/DFTB/regtest-vdw/tb_d2.inp b/tests/DFTB/regtest-vdw/tb_d2.inp index a73b618893..d40ee564a4 100644 --- a/tests/DFTB/regtest-vdw/tb_d2.inp +++ b/tests/DFTB/regtest-vdw/tb_d2.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT test_vdw + RUN_TYPE GEO_OPT +&END GLOBAL + #CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table #CPQA INCLUDE DFTB/scc/oo.spl @@ -9,28 +15,27 @@ #CPQA INCLUDE DFTB/scc/ho.spl #CPQA INCLUDE DFTB/scc/hc.spl #CPQA INCLUDE DFTB/scc/hh.spl - &FORCE_EVAL &DFT &QS METHOD DFTB &DFTB - SELF_CONSISTENT T - DISPERSION T - ORTHOGONAL_BASIS F - DO_EWALD F + DISPERSION T + DO_EWALD F + ORTHOGONAL_BASIS F + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - DISPERSION_TYPE D2 - D2_SCALING 1.10 - D2_EXP_PRE 2.50 + D2_EXP_PRE 2.50 + D2_SCALING 1.10 + DISPERSION_TYPE D2 + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc &END PARAMETER &END DFTB &END QS &SCF + MAX_SCF 20 SCF_GUESS ATOMIC - MAX_SCF 20 &END SCF &END DFT &SUBSYS @@ -39,15 +44,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT test_vdw - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/DFTB/regtest-vdw/tb_d3.inp b/tests/DFTB/regtest-vdw/tb_d3.inp index 7264671889..ea727a6f85 100644 --- a/tests/DFTB/regtest-vdw/tb_d3.inp +++ b/tests/DFTB/regtest-vdw/tb_d3.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT test_vdw + RUN_TYPE GEO_OPT +&END GLOBAL + #CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table #CPQA INCLUDE DFTB/scc/oo.spl @@ -9,28 +15,27 @@ #CPQA INCLUDE DFTB/scc/ho.spl #CPQA INCLUDE DFTB/scc/hc.spl #CPQA INCLUDE DFTB/scc/hh.spl - &FORCE_EVAL &DFT &QS METHOD DFTB &DFTB - SELF_CONSISTENT T - DISPERSION T - ORTHOGONAL_BASIS F - DO_EWALD F + DISPERSION T + DO_EWALD F + ORTHOGONAL_BASIS F + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - DISPERSION_TYPE D3 + D3_SCALING 1.0 1.5 1.5 DISPERSION_PARAMETER_FILE dftd3.dat - D3_SCALING 1.0 1.5 1.5 + DISPERSION_TYPE D3 + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc &END PARAMETER &END DFTB &END QS &SCF + MAX_SCF 20 SCF_GUESS ATOMIC - MAX_SCF 20 &END SCF &END DFT &SUBSYS @@ -39,15 +44,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT test_vdw - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/DFTB/regtest-vdw/tb_d3bj.inp b/tests/DFTB/regtest-vdw/tb_d3bj.inp index 17636d8261..023ef11104 100644 --- a/tests/DFTB/regtest-vdw/tb_d3bj.inp +++ b/tests/DFTB/regtest-vdw/tb_d3bj.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT test_vdw + RUN_TYPE GEO_OPT +&END GLOBAL + #CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table #CPQA INCLUDE DFTB/scc/oo.spl @@ -9,28 +15,27 @@ #CPQA INCLUDE DFTB/scc/ho.spl #CPQA INCLUDE DFTB/scc/hc.spl #CPQA INCLUDE DFTB/scc/hh.spl - &FORCE_EVAL &DFT &QS METHOD DFTB &DFTB - SELF_CONSISTENT T - DISPERSION T - ORTHOGONAL_BASIS F - DO_EWALD F + DISPERSION T + DO_EWALD F + ORTHOGONAL_BASIS F + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - DISPERSION_TYPE D3(BJ) + D3BJ_SCALING 1.0 0.4 1.5 4.0 DISPERSION_PARAMETER_FILE dftd3.dat - D3BJ_SCALING 1.0 0.4 1.5 4.0 + DISPERSION_TYPE D3(BJ) + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc &END PARAMETER &END DFTB &END QS &SCF + MAX_SCF 20 SCF_GUESS ATOMIC - MAX_SCF 20 &END SCF &END DFT &SUBSYS @@ -39,15 +44,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT test_vdw - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/DFTB/regtest-vdw/tb_uff.inp b/tests/DFTB/regtest-vdw/tb_uff.inp index 5a9aa3d1f6..40355485e8 100644 --- a/tests/DFTB/regtest-vdw/tb_uff.inp +++ b/tests/DFTB/regtest-vdw/tb_uff.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT test_vdw + RUN_TYPE GEO_OPT +&END GLOBAL + #CPQA INCLUDE DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table #CPQA INCLUDE DFTB/scc/oo.spl @@ -9,26 +15,25 @@ #CPQA INCLUDE DFTB/scc/ho.spl #CPQA INCLUDE DFTB/scc/hc.spl #CPQA INCLUDE DFTB/scc/hh.spl - &FORCE_EVAL &DFT &QS METHOD DFTB &DFTB - SELF_CONSISTENT T - DISPERSION T - ORTHOGONAL_BASIS F - DO_EWALD F + DISPERSION T + DO_EWALD F + ORTHOGONAL_BASIS F + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD ../uff_table + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD ../uff_table &END PARAMETER &END DFTB &END QS &SCF + MAX_SCF 20 SCF_GUESS ATOMIC - MAX_SCF 20 &END SCF &END DFT &SUBSYS @@ -37,15 +42,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT test_vdw - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/FARMING/regtest-1/dir-1/water.inp b/tests/FARMING/regtest-1/dir-1/water.inp index d7d145ebbd..80b6f2043d 100644 --- a/tests/FARMING/regtest-1/dir-1/water.inp +++ b/tests/FARMING/regtest-1/dir-1/water.inp @@ -1,10 +1,30 @@ +&GLOBAL + IOLEVEL SILENT + PROJECT PROJECT + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD + &PRINT + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &END PRINT +&END MOTION &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../../water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../../water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -16,8 +36,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -28,27 +48,8 @@ ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../../water_1.pdb COORDINATE pdb + COORD_FILE_NAME ../../water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT PROJECT - RUN_TYPE md - IOLEVEL SILENT -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD - &PRINT - &RESTART_HISTORY OFF - &END - &RESTART OFF - &END - &END -&END MOTION diff --git a/tests/FARMING/regtest-1/dir-2/water.inp b/tests/FARMING/regtest-1/dir-2/water.inp index d7d145ebbd..80b6f2043d 100644 --- a/tests/FARMING/regtest-1/dir-2/water.inp +++ b/tests/FARMING/regtest-1/dir-2/water.inp @@ -1,10 +1,30 @@ +&GLOBAL + IOLEVEL SILENT + PROJECT PROJECT + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD + &PRINT + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &END PRINT +&END MOTION &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../../water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../../water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -16,8 +36,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -28,27 +48,8 @@ ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../../water_1.pdb COORDINATE pdb + COORD_FILE_NAME ../../water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT PROJECT - RUN_TYPE md - IOLEVEL SILENT -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD - &PRINT - &RESTART_HISTORY OFF - &END - &RESTART OFF - &END - &END -&END MOTION diff --git a/tests/FARMING/regtest-1/dir-3/water.inp b/tests/FARMING/regtest-1/dir-3/water.inp index d7d145ebbd..80b6f2043d 100644 --- a/tests/FARMING/regtest-1/dir-3/water.inp +++ b/tests/FARMING/regtest-1/dir-3/water.inp @@ -1,10 +1,30 @@ +&GLOBAL + IOLEVEL SILENT + PROJECT PROJECT + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD + &PRINT + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &END PRINT +&END MOTION &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../../water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../../water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -16,8 +36,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -28,27 +48,8 @@ ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../../water_1.pdb COORDINATE pdb + COORD_FILE_NAME ../../water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT PROJECT - RUN_TYPE md - IOLEVEL SILENT -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD - &PRINT - &RESTART_HISTORY OFF - &END - &RESTART OFF - &END - &END -&END MOTION diff --git a/tests/FARMING/regtest-1/dir-4/water.inp b/tests/FARMING/regtest-1/dir-4/water.inp index d7d145ebbd..80b6f2043d 100644 --- a/tests/FARMING/regtest-1/dir-4/water.inp +++ b/tests/FARMING/regtest-1/dir-4/water.inp @@ -1,10 +1,30 @@ +&GLOBAL + IOLEVEL SILENT + PROJECT PROJECT + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD + &PRINT + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &END PRINT +&END MOTION &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../../water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../../water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -16,8 +36,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -28,27 +48,8 @@ ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../../water_1.pdb COORDINATE pdb + COORD_FILE_NAME ../../water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT PROJECT - RUN_TYPE md - IOLEVEL SILENT -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD - &PRINT - &RESTART_HISTORY OFF - &END - &RESTART OFF - &END - &END -&END MOTION diff --git a/tests/FARMING/regtest-1/dir-5/water.inp b/tests/FARMING/regtest-1/dir-5/water.inp index d7d145ebbd..80b6f2043d 100644 --- a/tests/FARMING/regtest-1/dir-5/water.inp +++ b/tests/FARMING/regtest-1/dir-5/water.inp @@ -1,10 +1,30 @@ +&GLOBAL + IOLEVEL SILENT + PROJECT PROJECT + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD + &PRINT + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &END PRINT +&END MOTION &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../../water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../../water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -16,8 +36,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -28,27 +48,8 @@ ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../../water_1.pdb COORDINATE pdb + COORD_FILE_NAME ../../water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT PROJECT - RUN_TYPE md - IOLEVEL SILENT -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD - &PRINT - &RESTART_HISTORY OFF - &END - &RESTART OFF - &END - &END -&END MOTION diff --git a/tests/FARMING/regtest-1/dir-6/water.inp b/tests/FARMING/regtest-1/dir-6/water.inp index d7d145ebbd..80b6f2043d 100644 --- a/tests/FARMING/regtest-1/dir-6/water.inp +++ b/tests/FARMING/regtest-1/dir-6/water.inp @@ -1,10 +1,30 @@ +&GLOBAL + IOLEVEL SILENT + PROJECT PROJECT + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD + &PRINT + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &END PRINT +&END MOTION &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../../water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../../water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -16,8 +36,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -28,27 +48,8 @@ ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../../water_1.pdb COORDINATE pdb + COORD_FILE_NAME ../../water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT PROJECT - RUN_TYPE md - IOLEVEL SILENT -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD - &PRINT - &RESTART_HISTORY OFF - &END - &RESTART OFF - &END - &END -&END MOTION diff --git a/tests/FARMING/regtest-1/dir-7/water.inp b/tests/FARMING/regtest-1/dir-7/water.inp index d7d145ebbd..80b6f2043d 100644 --- a/tests/FARMING/regtest-1/dir-7/water.inp +++ b/tests/FARMING/regtest-1/dir-7/water.inp @@ -1,10 +1,30 @@ +&GLOBAL + IOLEVEL SILENT + PROJECT PROJECT + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD + &PRINT + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &END PRINT +&END MOTION &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../../water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../../water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -16,8 +36,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -28,27 +48,8 @@ ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../../water_1.pdb COORDINATE pdb + COORD_FILE_NAME ../../water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT PROJECT - RUN_TYPE md - IOLEVEL SILENT -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD - &PRINT - &RESTART_HISTORY OFF - &END - &RESTART OFF - &END - &END -&END MOTION diff --git a/tests/FARMING/regtest-1/dir-8/water.inp b/tests/FARMING/regtest-1/dir-8/water.inp index d7d145ebbd..80b6f2043d 100644 --- a/tests/FARMING/regtest-1/dir-8/water.inp +++ b/tests/FARMING/regtest-1/dir-8/water.inp @@ -1,10 +1,30 @@ +&GLOBAL + IOLEVEL SILENT + PROJECT PROJECT + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD + &PRINT + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &END PRINT +&END MOTION &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../../water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../../water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -16,8 +36,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -28,27 +48,8 @@ ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../../water_1.pdb COORDINATE pdb + COORD_FILE_NAME ../../water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT PROJECT - RUN_TYPE md - IOLEVEL SILENT -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD - &PRINT - &RESTART_HISTORY OFF - &END - &RESTART OFF - &END - &END -&END MOTION diff --git a/tests/FARMING/regtest-1/dir-9/water.inp b/tests/FARMING/regtest-1/dir-9/water.inp index d7d145ebbd..80b6f2043d 100644 --- a/tests/FARMING/regtest-1/dir-9/water.inp +++ b/tests/FARMING/regtest-1/dir-9/water.inp @@ -1,10 +1,30 @@ +&GLOBAL + IOLEVEL SILENT + PROJECT PROJECT + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD + &PRINT + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &END PRINT +&END MOTION &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../../water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../../water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -16,8 +36,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -28,27 +48,8 @@ ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../../water_1.pdb COORDINATE pdb + COORD_FILE_NAME ../../water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT PROJECT - RUN_TYPE md - IOLEVEL SILENT -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD - &PRINT - &RESTART_HISTORY OFF - &END - &RESTART OFF - &END - &END -&END MOTION diff --git a/tests/FARMING/regtest-1/farming-1.inp b/tests/FARMING/regtest-1/farming-1.inp index 795ef897b1..e8c1110c00 100644 --- a/tests/FARMING/regtest-1/farming-1.inp +++ b/tests/FARMING/regtest-1/farming-1.inp @@ -10,10 +10,11 @@ #CPQA INCLUDE ../water_1.pdb #CPQA INCLUDE ../water.pot &GLOBAL - PROJECT farming-1 PROGRAM FARMING + PROJECT farming-1 RUN_TYPE NONE &END GLOBAL + &FARMING NGROUP 1 &JOB diff --git a/tests/FARMING/regtest-1/farming-2.inp b/tests/FARMING/regtest-1/farming-2.inp index 7cbec03af7..6dd04089fa 100644 --- a/tests/FARMING/regtest-1/farming-2.inp +++ b/tests/FARMING/regtest-1/farming-2.inp @@ -10,10 +10,11 @@ #CPQA INCLUDE ../water_1.pdb #CPQA INCLUDE ../water.pot &GLOBAL - PROJECT farming-2 PROGRAM FARMING + PROJECT farming-2 RUN_TYPE NONE &END GLOBAL + &FARMING NGROUP 3 &JOB diff --git a/tests/FARMING/regtest-1/farming-3.inp b/tests/FARMING/regtest-1/farming-3.inp index 4ef45fc9a5..1f5a2b8b32 100644 --- a/tests/FARMING/regtest-1/farming-3.inp +++ b/tests/FARMING/regtest-1/farming-3.inp @@ -10,10 +10,11 @@ #CPQA INCLUDE ../water_1.pdb #CPQA INCLUDE ../water.pot &GLOBAL - PROJECT farming-3 PROGRAM FARMING + PROJECT farming-3 RUN_TYPE NONE &END GLOBAL + &FARMING NGROUP 2 &JOB diff --git a/tests/FARMING/regtest-1/farming-4.inp b/tests/FARMING/regtest-1/farming-4.inp index 5963ad28dd..88286c7bfc 100644 --- a/tests/FARMING/regtest-1/farming-4.inp +++ b/tests/FARMING/regtest-1/farming-4.inp @@ -10,10 +10,11 @@ #CPQA INCLUDE ../water_1.pdb #CPQA INCLUDE ../water.pot &GLOBAL - PROJECT farming-4 PROGRAM FARMING + PROJECT farming-4 RUN_TYPE NONE &END GLOBAL + &FARMING GROUP_SIZE 4 &JOB diff --git a/tests/FARMING/regtest-1/farming-5.inp b/tests/FARMING/regtest-1/farming-5.inp index 348332eae1..2ea7b87dc9 100644 --- a/tests/FARMING/regtest-1/farming-5.inp +++ b/tests/FARMING/regtest-1/farming-5.inp @@ -11,14 +11,14 @@ #CPQA INCLUDE ../water.pot &GLOBAL PROGRAM FARMING - RUN_TYPE NONE PROJECT FARMING_TO_RESTART + RUN_TYPE NONE &END GLOBAL &FARMING - NGROUP 2 CYCLE MAX_JOBS_PER_GROUP 10 + NGROUP 2 &JOB DIRECTORY dir-1 INPUT_FILE_NAME water.inp @@ -56,4 +56,3 @@ INPUT_FILE_NAME water.inp &END JOB &END FARMING - diff --git a/tests/FARMING/regtest-1/farming-6.inp b/tests/FARMING/regtest-1/farming-6.inp index c9840f5c7b..85507a7a26 100644 --- a/tests/FARMING/regtest-1/farming-6.inp +++ b/tests/FARMING/regtest-1/farming-6.inp @@ -10,17 +10,16 @@ #CPQA INCLUDE dir-9/water.inp #CPQA INCLUDE ../water_1.pdb #CPQA INCLUDE ../water.pot - &GLOBAL PROGRAM FARMING RUN_TYPE NONE &END GLOBAL &FARMING + DO_RESTART NGROUP 2 ! CYCLE RESTART_FILE_NAME FARMING_TO_RESTART-FARMING-1.restart - DO_RESTART ! MAX_JOBS_PER_GROUP 10 &JOB DIRECTORY dir-1 @@ -59,4 +58,3 @@ INPUT_FILE_NAME water.inp &END JOB &END FARMING - diff --git a/tests/FARMING/regtest-1/farming-7.inp b/tests/FARMING/regtest-1/farming-7.inp index c2bd1324ba..e18008a0fc 100644 --- a/tests/FARMING/regtest-1/farming-7.inp +++ b/tests/FARMING/regtest-1/farming-7.inp @@ -10,13 +10,14 @@ #CPQA INCLUDE ../water_1.pdb #CPQA INCLUDE ../water.pot &GLOBAL - PROJECT farming-7 PROGRAM FARMING + PROJECT farming-7 RUN_TYPE NONE &END GLOBAL + &FARMING - NGROUPS 2 CAPTAIN_MINION + NGROUPS 2 &JOB DIRECTORY dir-1 INPUT_FILE_NAME water.inp diff --git a/tests/FARMING/regtest-1/farming-8.inp b/tests/FARMING/regtest-1/farming-8.inp index 306a3bc705..dfc5c0fa91 100644 --- a/tests/FARMING/regtest-1/farming-8.inp +++ b/tests/FARMING/regtest-1/farming-8.inp @@ -10,13 +10,14 @@ #CPQA INCLUDE ../water_1.pdb #CPQA INCLUDE ../water.pot &GLOBAL - PROJECT farming-8 PROGRAM FARMING + PROJECT farming-8 RUN_TYPE NONE &END GLOBAL + &FARMING - NGROUPS 5 CAPTAIN_MINION + NGROUPS 5 &JOB DIRECTORY dir-1 INPUT_FILE_NAME water.inp @@ -28,45 +29,45 @@ JOB_ID 1 &END JOB &JOB + DEPENDENCIES 1 DIRECTORY dir-3 INPUT_FILE_NAME water.inp JOB_ID 2 - DEPENDENCIES 1 &END JOB &JOB + DEPENDENCIES 1 2 DIRECTORY dir-4 INPUT_FILE_NAME water.inp JOB_ID 3 - DEPENDENCIES 1 2 &END JOB &JOB + DEPENDENCIES 5 DIRECTORY dir-5 INPUT_FILE_NAME water.inp JOB_ID 4 - DEPENDENCIES 5 &END JOB &JOB + DEPENDENCIES 3 DIRECTORY dir-6 INPUT_FILE_NAME water.inp JOB_ID 5 - DEPENDENCIES 3 &END JOB &JOB + DEPENDENCIES 3 DIRECTORY dir-7 INPUT_FILE_NAME water.inp JOB_ID 5 - DEPENDENCIES 3 &END JOB &JOB + DEPENDENCIES 3 DIRECTORY dir-8 INPUT_FILE_NAME water.inp JOB_ID 5 - DEPENDENCIES 3 &END JOB &JOB + DEPENDENCIES 3 DIRECTORY dir-9 INPUT_FILE_NAME water.inp JOB_ID 5 - DEPENDENCIES 3 &END JOB &END FARMING diff --git a/tests/FARMING/regtest-1/farming-9.inp b/tests/FARMING/regtest-1/farming-9.inp index deaa07aa59..fcff446061 100644 --- a/tests/FARMING/regtest-1/farming-9.inp +++ b/tests/FARMING/regtest-1/farming-9.inp @@ -1,10 +1,11 @@ #CPQA INCLUDE dir-1/water.inp #CPQA INCLUDE dir-2/water.inp &GLOBAL - PROJECT farming-9 PROGRAM FARMING + PROJECT farming-9 RUN_TYPE NONE &END GLOBAL + &FARMING NGROUPS 2 &JOB diff --git a/tests/FARMING/regtest-2/dir-1/water1.inp b/tests/FARMING/regtest-2/dir-1/water1.inp index a93ed91e6b..c1b78593d2 100644 --- a/tests/FARMING/regtest-2/dir-1/water1.inp +++ b/tests/FARMING/regtest-2/dir-1/water1.inp @@ -3,48 +3,49 @@ PROJECT water1 RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-6 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT &QS METHOD xTB &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 20 - EPS_SCF 1.0E-4 - &END - MAX_SCF 50 EPS_SCF 1.0E-4 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-4 + MAX_SCF 20 + &END OUTER_SCF &END SCF &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-6 + KERNEL sTDA + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 5.0 5.0 5.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD &TOPOLOGY - &CENTER_COORDINATES - &END - &END + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/FARMING/regtest-2/dir-1/water2.inp b/tests/FARMING/regtest-2/dir-1/water2.inp index bfa095e8a0..cd5623b1cc 100644 --- a/tests/FARMING/regtest-2/dir-1/water2.inp +++ b/tests/FARMING/regtest-2/dir-1/water2.inp @@ -3,48 +3,49 @@ PROJECT water2 RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-6 - RKS_TRIPLETS T - &END TDDFPT - &END PROPERTIES &DFT &QS METHOD xTB &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 20 - EPS_SCF 1.0E-4 - &END - MAX_SCF 50 EPS_SCF 1.0E-4 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-4 + MAX_SCF 20 + &END OUTER_SCF &END SCF &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-6 + KERNEL sTDA + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS T + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 5.0 5.0 5.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD &TOPOLOGY - &CENTER_COORDINATES - &END - &END + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/FARMING/regtest-2/farming-1.inp b/tests/FARMING/regtest-2/farming-1.inp index 471cad0e52..52027e19d2 100644 --- a/tests/FARMING/regtest-2/farming-1.inp +++ b/tests/FARMING/regtest-2/farming-1.inp @@ -1,10 +1,11 @@ #CPQA INCLUDE dir-1/water1.inp #CPQA INCLUDE dir-1/water2.inp &GLOBAL - PROJECT farming-1 PROGRAM FARMING + PROJECT farming-1 RUN_TYPE NONE &END GLOBAL + &FARMING &JOB DIRECTORY dir-1 diff --git a/tests/FE/regtest-1/Solv_alch_chng.inp b/tests/FE/regtest-1/Solv_alch_chng.inp index 835d3d0a25..7bb1531382 100644 --- a/tests/FE/regtest-1/Solv_alch_chng.inp +++ b/tests/FE/regtest-1/Solv_alch_chng.inp @@ -1,7 +1,54 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Solv_alch_chng + RUN_TYPE MD +&END GLOBAL + +&MOTION + &FREE_ENERGY + METHOD AC + &ALCHEMICAL_CHANGE + PARAMETER k + &END ALCHEMICAL_CHANGE + &END FREE_ENERGY + &MD + ENSEMBLE NVE + STEPS 20 + TEMPERATURE 200.0 + TIMESTEP 0.5 + &PRINT + &ENERGY + &EACH + MD 1 + &END EACH + &END ENERGY + &END PRINT + &END MD + &PRINT + &FORCES OFF + &END FORCES + &RESTART + &EACH + MD 10 + &END EACH + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY + &EACH + MD 100 + &END EACH + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 2 3 - MULTIPLE_SUBSYS T -&END + FORCE_EVAL_ORDER 2 3 + MULTIPLE_SUBSYS T +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL METHOD MIXED &MIXED @@ -10,180 +57,138 @@ # X: Energy force_eval 2 # Y: Energy force_eval 3 MIXING_FUNCTION k*X+(1.0-k)*Y - VARIABLES X Y PARAMETERS k VALUES 0.5 - &END + VARIABLES X Y + &END GENERIC &MAPPING - &FORCE_EVAL_MIXED - &FRAGMENT 1 - 1 6 - &END - &FRAGMENT 2 - 7 16 - &END - &FRAGMENT 3 - 17 22 - &END - &FRAGMENT 4 - 23 33 - &END - &FRAGMENT 5 - 34 1851 - &END - &END &FORCE_EVAL 1 &FRAGMENT 1 1 6 MAP 1 - &END + &END FRAGMENT &FRAGMENT 2 7 16 MAP 2 - &END + &END FRAGMENT &FRAGMENT 3 17 22 MAP 3 - &END + &END FRAGMENT &FRAGMENT 4 23 1840 MAP 5 - &END - &END + &END FRAGMENT + &END FORCE_EVAL &FORCE_EVAL 2 &FRAGMENT 1 1 6 MAP 1 - &END + &END FRAGMENT &FRAGMENT 2 7 17 MAP 4 - &END + &END FRAGMENT &FRAGMENT 3 18 23 MAP 3 - &END + &END FRAGMENT &FRAGMENT 4 24 1841 MAP 5 - &END - &END - &END - &END + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL_MIXED + &FRAGMENT 1 + 1 6 + &END FRAGMENT + &FRAGMENT 2 + 7 16 + &END FRAGMENT + &FRAGMENT 3 + 17 22 + &END FRAGMENT + &FRAGMENT 4 + 23 33 + &END FRAGMENT + &FRAGMENT 5 + 34 1851 + &END FRAGMENT + &END FORCE_EVAL_MIXED + &END MAPPING + &END MIXED &SUBSYS + &CELL + ABC 30.9751780 30.8599250 30.7278700 + &END CELL &TOPOLOGY CONNECTIVITY OFF COORDINATE PDB COORD_FILE_NAME full.pdb &END TOPOLOGY - &CELL - ABC 30.9751780 30.8599250 30.7278700 - &END CELL &END SUBSYS &END FORCE_EVAL + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD + PARMTYPE CHM PARM_FILE_NAME ala.pot - parmtype CHM &SPLINE EMAX_SPLINE 100000000.0 - &END + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 36 O_SPLINE 6 &END EWALD &END POISSON &END MM &SUBSYS + &CELL + ABC 30.9751780 30.8599250 30.7278700 + &END CELL &TOPOLOGY CONNECTIVITY PSF CONN_FILE_NAME ala.psf COORDINATE PDB COORD_FILE_NAME ala.pdb &END TOPOLOGY - &CELL - ABC 30.9751780 30.8599250 30.7278700 - &END CELL &END SUBSYS &END FORCE_EVAL + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD + PARMTYPE CHM PARM_FILE_NAME ser.pot - parmtype CHM &SPLINE EMAX_SPLINE 100000000.0 - &END + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 36 O_SPLINE 6 &END EWALD &END POISSON &END MM &SUBSYS + &CELL + ABC 30.9751780 30.8599250 30.7278700 + &END CELL &TOPOLOGY CONNECTIVITY PSF CONN_FILE_NAME ser.psf COORDINATE PDB COORD_FILE_NAME ser.pdb &END TOPOLOGY - &CELL - ABC 30.9751780 30.8599250 30.7278700 - &END CELL &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Solv_alch_chng - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 20 - TIMESTEP 0.5 - TEMPERATURE 200.0 - &PRINT - &ENERGY - &EACH - MD 1 - &END - &END - &END - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 100 - &END - &END - &VELOCITIES OFF - &END - &FORCES OFF - &END - &RESTART_HISTORY OFF - &END - &RESTART - &EACH - MD 10 - &END - &END - &END - &FREE_ENERGY - METHOD AC - &ALCHEMICAL_CHANGE - PARAMETER k - &END - &END -&END MOTION diff --git a/tests/FE/regtest-1/Solv_alch_chng_dist.inp b/tests/FE/regtest-1/Solv_alch_chng_dist.inp index 6d662986ed..083c8259a2 100644 --- a/tests/FE/regtest-1/Solv_alch_chng_dist.inp +++ b/tests/FE/regtest-1/Solv_alch_chng_dist.inp @@ -1,7 +1,54 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Solv_alch_chng_dist + RUN_TYPE MD +&END GLOBAL + +&MOTION + &FREE_ENERGY + METHOD AC + &ALCHEMICAL_CHANGE + PARAMETER k + &END ALCHEMICAL_CHANGE + &END FREE_ENERGY + &MD + ENSEMBLE NVE + STEPS 20 + TEMPERATURE 200.0 + TIMESTEP 0.5 + &PRINT + &ENERGY + &EACH + MD 1 + &END EACH + &END ENERGY + &END PRINT + &END MD + &PRINT + &FORCES OFF + &END FORCES + &RESTART + &EACH + MD 10 + &END EACH + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY + &EACH + MD 100 + &END EACH + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 2 3 - MULTIPLE_SUBSYS T -&END + FORCE_EVAL_ORDER 2 3 + MULTIPLE_SUBSYS T +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL METHOD MIXED &MIXED @@ -11,180 +58,138 @@ # X: Energy force_eval 2 # Y: Energy force_eval 3 MIXING_FUNCTION k*X+(1.0-k)*Y - VARIABLES X Y PARAMETERS k VALUES 0.5 - &END + VARIABLES X Y + &END GENERIC &MAPPING - &FORCE_EVAL_MIXED - &FRAGMENT 1 - 1 6 - &END - &FRAGMENT 2 - 7 16 - &END - &FRAGMENT 3 - 17 22 - &END - &FRAGMENT 4 - 23 33 - &END - &FRAGMENT 5 - 34 1851 - &END - &END &FORCE_EVAL 1 &FRAGMENT 1 1 6 MAP 1 - &END + &END FRAGMENT &FRAGMENT 2 7 16 MAP 2 - &END + &END FRAGMENT &FRAGMENT 3 17 22 MAP 3 - &END + &END FRAGMENT &FRAGMENT 4 23 1840 MAP 5 - &END - &END + &END FRAGMENT + &END FORCE_EVAL &FORCE_EVAL 2 &FRAGMENT 1 1 6 MAP 1 - &END + &END FRAGMENT &FRAGMENT 2 7 17 MAP 4 - &END + &END FRAGMENT &FRAGMENT 3 18 23 MAP 3 - &END + &END FRAGMENT &FRAGMENT 4 24 1841 MAP 5 - &END - &END - &END - &END + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL_MIXED + &FRAGMENT 1 + 1 6 + &END FRAGMENT + &FRAGMENT 2 + 7 16 + &END FRAGMENT + &FRAGMENT 3 + 17 22 + &END FRAGMENT + &FRAGMENT 4 + 23 33 + &END FRAGMENT + &FRAGMENT 5 + 34 1851 + &END FRAGMENT + &END FORCE_EVAL_MIXED + &END MAPPING + &END MIXED &SUBSYS + &CELL + ABC 30.9751780 30.8599250 30.7278700 + &END CELL &TOPOLOGY CONNECTIVITY OFF COORDINATE PDB COORD_FILE_NAME full.pdb &END TOPOLOGY - &CELL - ABC 30.9751780 30.8599250 30.7278700 - &END CELL &END SUBSYS &END FORCE_EVAL + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD + PARMTYPE CHM PARM_FILE_NAME ala.pot - parmtype CHM &SPLINE EMAX_SPLINE 100000000.0 - &END + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 36 O_SPLINE 6 &END EWALD &END POISSON &END MM &SUBSYS + &CELL + ABC 30.9751780 30.8599250 30.7278700 + &END CELL &TOPOLOGY CONNECTIVITY PSF CONN_FILE_NAME ala.psf COORDINATE PDB COORD_FILE_NAME ala.pdb &END TOPOLOGY - &CELL - ABC 30.9751780 30.8599250 30.7278700 - &END CELL &END SUBSYS &END FORCE_EVAL + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD + PARMTYPE CHM PARM_FILE_NAME ser.pot - parmtype CHM &SPLINE EMAX_SPLINE 100000000.0 - &END + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 36 O_SPLINE 6 &END EWALD &END POISSON &END MM &SUBSYS + &CELL + ABC 30.9751780 30.8599250 30.7278700 + &END CELL &TOPOLOGY CONNECTIVITY PSF CONN_FILE_NAME ser.psf COORDINATE PDB COORD_FILE_NAME ser.pdb &END TOPOLOGY - &CELL - ABC 30.9751780 30.8599250 30.7278700 - &END CELL &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Solv_alch_chng_dist - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 20 - TIMESTEP 0.5 - TEMPERATURE 200.0 - &PRINT - &ENERGY - &EACH - MD 1 - &END - &END - &END - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 100 - &END - &END - &VELOCITIES OFF - &END - &FORCES OFF - &END - &RESTART_HISTORY OFF - &END - &RESTART - &EACH - MD 10 - &END - &END - &END - &FREE_ENERGY - METHOD AC - &ALCHEMICAL_CHANGE - PARAMETER k - &END - &END -&END MOTION diff --git a/tests/FE/regtest-1/Solv_alch_chng_simpl.inp b/tests/FE/regtest-1/Solv_alch_chng_simpl.inp index 8c72e4762c..034bbe24f9 100644 --- a/tests/FE/regtest-1/Solv_alch_chng_simpl.inp +++ b/tests/FE/regtest-1/Solv_alch_chng_simpl.inp @@ -1,7 +1,54 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Solv_alch_chng_simpl + RUN_TYPE MD +&END GLOBAL + +&MOTION + &FREE_ENERGY + METHOD AC + &ALCHEMICAL_CHANGE + PARAMETER k + &END ALCHEMICAL_CHANGE + &END FREE_ENERGY + &MD + ENSEMBLE NVE + STEPS 20 + TEMPERATURE 200.0 + TIMESTEP 0.5 + &PRINT + &ENERGY + &EACH + MD 1 + &END EACH + &END ENERGY + &END PRINT + &END MD + &PRINT + &FORCES OFF + &END FORCES + &RESTART + &EACH + MD 10 + &END EACH + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY + &EACH + MD 100 + &END EACH + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 2 3 - MULTIPLE_SUBSYS T -&END + FORCE_EVAL_ORDER 2 3 + MULTIPLE_SUBSYS T +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL METHOD MIXED &MIXED @@ -10,150 +57,108 @@ # X: Energy force_eval 2 # Y: Energy force_eval 3 MIXING_FUNCTION k*X+(1.0-k)*Y - VARIABLES X Y PARAMETERS k VALUES 0.5 - &END + VARIABLES X Y + &END GENERIC &MAPPING + &FORCE_EVAL 1 + DEFINE_FRAGMENTS 1 2 3 5 + &END FORCE_EVAL + &FORCE_EVAL 2 + DEFINE_FRAGMENTS 1 4 3 5 + &END FORCE_EVAL &FORCE_EVAL_MIXED &FRAGMENT 1 1 6 - &END + &END FRAGMENT &FRAGMENT 2 7 16 - &END + &END FRAGMENT &FRAGMENT 3 17 22 - &END + &END FRAGMENT &FRAGMENT 4 23 33 - &END + &END FRAGMENT &FRAGMENT 5 34 1851 - &END - &END - &FORCE_EVAL 1 - DEFINE_FRAGMENTS 1 2 3 5 - &END - &FORCE_EVAL 2 - DEFINE_FRAGMENTS 1 4 3 5 - &END - &END - &END + &END FRAGMENT + &END FORCE_EVAL_MIXED + &END MAPPING + &END MIXED &SUBSYS + &CELL + ABC 30.9751780 30.8599250 30.7278700 + &END CELL &TOPOLOGY CONNECTIVITY OFF COORDINATE PDB COORD_FILE_NAME full.pdb &END TOPOLOGY - &CELL - ABC 30.9751780 30.8599250 30.7278700 - &END CELL &END SUBSYS &END FORCE_EVAL + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD + PARMTYPE CHM PARM_FILE_NAME ala.pot - parmtype CHM &SPLINE EMAX_SPLINE 100000000.0 - &END + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 36 O_SPLINE 6 &END EWALD &END POISSON &END MM &SUBSYS + &CELL + ABC 30.9751780 30.8599250 30.7278700 + &END CELL &TOPOLOGY CONNECTIVITY PSF CONN_FILE_NAME ala.psf COORDINATE PDB COORD_FILE_NAME ala.pdb &END TOPOLOGY - &CELL - ABC 30.9751780 30.8599250 30.7278700 - &END CELL &END SUBSYS &END FORCE_EVAL + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD + PARMTYPE CHM PARM_FILE_NAME ser.pot - parmtype CHM &SPLINE EMAX_SPLINE 100000000.0 - &END + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 36 O_SPLINE 6 &END EWALD &END POISSON &END MM &SUBSYS + &CELL + ABC 30.9751780 30.8599250 30.7278700 + &END CELL &TOPOLOGY CONNECTIVITY PSF CONN_FILE_NAME ser.psf COORDINATE PDB COORD_FILE_NAME ser.pdb &END TOPOLOGY - &CELL - ABC 30.9751780 30.8599250 30.7278700 - &END CELL &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Solv_alch_chng_simpl - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 20 - TIMESTEP 0.5 - TEMPERATURE 200.0 - &PRINT - &ENERGY - &EACH - MD 1 - &END - &END - &END - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 100 - &END - &END - &VELOCITIES OFF - &END - &FORCES OFF - &END - &RESTART_HISTORY OFF - &END - &RESTART - &EACH - MD 10 - &END - &END - &END - &FREE_ENERGY - METHOD AC - &ALCHEMICAL_CHANGE - PARAMETER k - &END - &END -&END MOTION diff --git a/tests/FE/regtest-2/Solv_alch_chng.inp b/tests/FE/regtest-2/Solv_alch_chng.inp index ea449096d1..ecc2252f96 100644 --- a/tests/FE/regtest-2/Solv_alch_chng.inp +++ b/tests/FE/regtest-2/Solv_alch_chng.inp @@ -1,202 +1,207 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Solv_alch_chng + RUN_TYPE MD +&END GLOBAL + +&MOTION + &FREE_ENERGY + METHOD AC + &ALCHEMICAL_CHANGE + PARAMETER k + &END ALCHEMICAL_CHANGE + &END FREE_ENERGY + &MD + ENSEMBLE NPT_I + STEPS 10 + TEMPERATURE 200.0 + TIMESTEP 0.5 + &BAROSTAT + &END BAROSTAT + &PRINT + &ENERGY + &EACH + MD 1 + &END EACH + &END ENERGY + &END PRINT + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON 300 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &FORCES OFF + &END FORCES + &RESTART + &EACH + MD 10 + &END EACH + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY + &EACH + MD 100 + &END EACH + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + # This input file produces exactly the same numerical results as # a single run of ../regtest-1/ala.with same MOTION setup.. &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 2 3 - MULTIPLE_SUBSYS T -&END + FORCE_EVAL_ORDER 2 3 + MULTIPLE_SUBSYS T +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL - STRESS_TENSOR ANALYTICAL METHOD MIXED + STRESS_TENSOR ANALYTICAL &MIXED MIXING_TYPE GENMIX &GENERIC # X: Energy force_eval 2 # Y: Energy force_eval 3 MIXING_FUNCTION k*X+(1.0-k)*Y - VARIABLES X Y PARAMETERS k VALUES 0.5 - &END + VARIABLES X Y + &END GENERIC &MAPPING - &FORCE_EVAL_MIXED - &FRAGMENT 1 - 1 6 - &END - &FRAGMENT 2 - 7 16 - &END - &FRAGMENT 3 - 17 22 - &END - &FRAGMENT 4 - 23 1840 - &END - &END &FORCE_EVAL 1 &FRAGMENT 1 1 6 MAP 1 - &END + &END FRAGMENT &FRAGMENT 2 7 16 MAP 2 - &END + &END FRAGMENT &FRAGMENT 3 17 22 MAP 3 - &END + &END FRAGMENT &FRAGMENT 4 23 1840 MAP 4 - &END - &END + &END FRAGMENT + &END FORCE_EVAL &FORCE_EVAL 2 &FRAGMENT 1 1 6 MAP 1 - &END + &END FRAGMENT &FRAGMENT 2 7 16 MAP 2 - &END + &END FRAGMENT &FRAGMENT 3 17 22 MAP 3 - &END + &END FRAGMENT &FRAGMENT 4 23 1840 MAP 4 - &END - &END - &END - &END + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL_MIXED + &FRAGMENT 1 + 1 6 + &END FRAGMENT + &FRAGMENT 2 + 7 16 + &END FRAGMENT + &FRAGMENT 3 + 17 22 + &END FRAGMENT + &FRAGMENT 4 + 23 1840 + &END FRAGMENT + &END FORCE_EVAL_MIXED + &END MAPPING + &END MIXED &SUBSYS + &CELL + ABC 30.9751780 30.8599250 30.7278700 + &END CELL &TOPOLOGY CONNECTIVITY PSF CONN_FILE_NAME ../regtest-1/ala.psf COORDINATE PDB COORD_FILE_NAME ../regtest-1/ala.pdb &END TOPOLOGY - &CELL - ABC 30.9751780 30.8599250 30.7278700 - &END CELL &END SUBSYS &END FORCE_EVAL + &FORCE_EVAL - STRESS_TENSOR ANALYTICAL METHOD FIST + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD + PARMTYPE CHM PARM_FILE_NAME ../regtest-1/ala.pot - parmtype CHM &SPLINE EMAX_SPLINE 100000000.0 - &END + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 36 O_SPLINE 6 &END EWALD &END POISSON &END MM &SUBSYS + &CELL + ABC 30.9751780 30.8599250 30.7278700 + &END CELL &TOPOLOGY CONNECTIVITY PSF CONN_FILE_NAME ../regtest-1/ala.psf COORDINATE PDB COORD_FILE_NAME ../regtest-1/ala.pdb &END TOPOLOGY - &CELL - ABC 30.9751780 30.8599250 30.7278700 - &END CELL &END SUBSYS &END FORCE_EVAL + &FORCE_EVAL - STRESS_TENSOR ANALYTICAL METHOD FIST + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD + PARMTYPE CHM PARM_FILE_NAME ../regtest-1/ala.pot - parmtype CHM &SPLINE EMAX_SPLINE 100000000.0 - &END + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 36 O_SPLINE 6 &END EWALD &END POISSON &END MM &SUBSYS + &CELL + ABC 30.9751780 30.8599250 30.7278700 + &END CELL &TOPOLOGY CONNECTIVITY PSF CONN_FILE_NAME ../regtest-1/ala.psf COORDINATE PDB COORD_FILE_NAME ../regtest-1/ala.pdb &END TOPOLOGY - &CELL - ABC 30.9751780 30.8599250 30.7278700 - &END CELL &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Solv_alch_chng - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NPT_I - STEPS 10 - TIMESTEP 0.5 - TEMPERATURE 200.0 - &BAROSTAT - &END - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 300 - MTS 2 - &END NOSE - &END - &PRINT - &ENERGY - &EACH - MD 1 - &END - &END - &END - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 100 - &END - &END - &VELOCITIES OFF - &END - &FORCES OFF - &END - &RESTART_HISTORY OFF - &END - &RESTART - &EACH - MD 10 - &END - &END - &END - &FREE_ENERGY - METHOD AC - &ALCHEMICAL_CHANGE - PARAMETER k - &END - &END -&END MOTION diff --git a/tests/FE/regtest-3/Solv_alch_chng.inp b/tests/FE/regtest-3/Solv_alch_chng.inp index cb213af9ff..5b61936c78 100644 --- a/tests/FE/regtest-3/Solv_alch_chng.inp +++ b/tests/FE/regtest-3/Solv_alch_chng.inp @@ -1,172 +1,233 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT DDG_SOLVATION + RUN_TYPE MD +&END GLOBAL + +&MOTION + &FREE_ENERGY + METHOD AC + &ALCHEMICAL_CHANGE + PARAMETER k + WEIGHTING_FUNCTION (1.0-k)*Z+k*J + &END ALCHEMICAL_CHANGE + &END FREE_ENERGY + &MD + ENSEMBLE NPT_I + STEPS 10 + TEMPERATURE 200.0 + TIMESTEP 0.5 + &BAROSTAT + &END BAROSTAT + &PRINT + &ENERGY + &EACH + MD 1 + &END EACH + &END ENERGY + &END PRINT + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON 300 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &FORCES OFF + &END FORCES + &RESTART + &EACH + MD 10 + &END EACH + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY + &EACH + MD 100 + &END EACH + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 2 3 4 5 - MULTIPLE_SUBSYS T -&END + FORCE_EVAL_ORDER 2 3 4 5 + MULTIPLE_SUBSYS T +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL - STRESS_TENSOR ANALYTICAL METHOD MIXED + STRESS_TENSOR ANALYTICAL &MIXED MIXING_TYPE GENMIX &GENERIC MIXING_FUNCTION k*X+(1.0-k)*Y+(1.0-k)*Z+k*J - VARIABLES X Y Z J PARAMETERS k VALUES 0.5 - &END + VARIABLES X Y Z J + &END GENERIC &MAPPING - &FORCE_EVAL_MIXED - &FRAGMENT 1 - 1 6 - &END - &FRAGMENT 2 - 7 16 - &END - &FRAGMENT 3 - 17 22 - &END - &FRAGMENT 4 - 23 33 - &END - &FRAGMENT 5 - 34 1851 - &END - &END &FORCE_EVAL 1 &FRAGMENT 1 1 6 MAP 1 - &END + &END FRAGMENT &FRAGMENT 2 7 16 MAP 2 - &END + &END FRAGMENT &FRAGMENT 3 17 22 MAP 3 - &END + &END FRAGMENT &FRAGMENT 4 23 1840 MAP 5 - &END - &END + &END FRAGMENT + &END FORCE_EVAL &FORCE_EVAL 2 &FRAGMENT 1 1 6 MAP 1 - &END + &END FRAGMENT &FRAGMENT 2 7 17 MAP 4 - &END + &END FRAGMENT &FRAGMENT 3 18 23 MAP 3 - &END + &END FRAGMENT &FRAGMENT 4 24 1841 MAP 5 - &END - &END + &END FRAGMENT + &END FORCE_EVAL &FORCE_EVAL 3 &FRAGMENT 1 1 11 MAP 4 - &END - &END + &END FRAGMENT + &END FORCE_EVAL &FORCE_EVAL 4 &FRAGMENT 1 1 10 MAP 2 - &END - &END - &END - &END + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL_MIXED + &FRAGMENT 1 + 1 6 + &END FRAGMENT + &FRAGMENT 2 + 7 16 + &END FRAGMENT + &FRAGMENT 3 + 17 22 + &END FRAGMENT + &FRAGMENT 4 + 23 33 + &END FRAGMENT + &FRAGMENT 5 + 34 1851 + &END FRAGMENT + &END FORCE_EVAL_MIXED + &END MAPPING + &END MIXED &SUBSYS + &CELL + ABC 30.9751780 30.8599250 30.7278700 + &END CELL &TOPOLOGY CONNECTIVITY OFF COORDINATE PDB COORD_FILE_NAME ../regtest-1/full.pdb &END TOPOLOGY - &CELL - ABC 30.9751780 30.8599250 30.7278700 - &END CELL &END SUBSYS &END FORCE_EVAL + &FORCE_EVAL - STRESS_TENSOR ANALYTICAL METHOD FIST + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD + PARMTYPE CHM PARM_FILE_NAME ../regtest-1/ala.pot - parmtype CHM &SPLINE EMAX_SPLINE 100000000.0 - &END + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 36 O_SPLINE 6 &END EWALD &END POISSON &END MM &SUBSYS + &CELL + ABC 30.9751780 30.8599250 30.7278700 + &END CELL &TOPOLOGY CONNECTIVITY PSF CONN_FILE_NAME ../regtest-1/ala.psf COORDINATE PDB COORD_FILE_NAME ../regtest-1/ala.pdb &END TOPOLOGY - &CELL - ABC 30.9751780 30.8599250 30.7278700 - &END CELL &END SUBSYS &END FORCE_EVAL + &FORCE_EVAL - STRESS_TENSOR ANALYTICAL METHOD FIST + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD + PARMTYPE CHM PARM_FILE_NAME ../regtest-1/ser.pot - parmtype CHM &SPLINE EMAX_SPLINE 100000000.0 - &END + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 36 O_SPLINE 6 &END EWALD &END POISSON &END MM &SUBSYS + &CELL + ABC 30.9751780 30.8599250 30.7278700 + &END CELL &TOPOLOGY CONNECTIVITY PSF CONN_FILE_NAME ../regtest-1/ser.psf COORDINATE PDB COORD_FILE_NAME ../regtest-1/ser.pdb &END TOPOLOGY - &CELL - ABC 30.9751780 30.8599250 30.7278700 - &END CELL &END SUBSYS &END FORCE_EVAL + &FORCE_EVAL - STRESS_TENSOR ANALYTICAL METHOD FIST + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD DO_NONBONDED F + PARMTYPE CHM PARM_FILE_NAME ser_s.pot - parmtype CHM &SPLINE EMAX_SPLINE 100000000.0 - &END + &END SPLINE &END FORCEFIELD &POISSON &EWALD @@ -175,28 +236,29 @@ &END POISSON &END MM &SUBSYS + &CELL + ABC 30.9751780 30.8599250 30.7278700 + &END CELL &TOPOLOGY CONNECTIVITY PSF CONN_FILE_NAME ser_s.psf COORDINATE PDB COORD_FILE_NAME ser_s.pdb &END TOPOLOGY - &CELL - ABC 30.9751780 30.8599250 30.7278700 - &END CELL &END SUBSYS &END FORCE_EVAL + &FORCE_EVAL - STRESS_TENSOR ANALYTICAL METHOD FIST + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD DO_NONBONDED F + PARMTYPE CHM PARM_FILE_NAME ala_s.pot - parmtype CHM &SPLINE EMAX_SPLINE 100000000.0 - &END + &END SPLINE &END FORCEFIELD &POISSON &EWALD @@ -205,69 +267,14 @@ &END POISSON &END MM &SUBSYS + &CELL + ABC 30.9751780 30.8599250 30.7278700 + &END CELL &TOPOLOGY CONNECTIVITY PSF CONN_FILE_NAME ala_s.psf COORDINATE PDB COORD_FILE_NAME ala_s.pdb &END TOPOLOGY - &CELL - ABC 30.9751780 30.8599250 30.7278700 - &END CELL &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT DDG_SOLVATION - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NPT_I - STEPS 10 - TIMESTEP 0.5 - TEMPERATURE 200.0 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 300 - MTS 2 - &END NOSE - &END - &BAROSTAT - &END - &PRINT - &ENERGY - &EACH - MD 1 - &END - &END - &END - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 100 - &END - &END - &VELOCITIES OFF - &END - &FORCES OFF - &END - &RESTART_HISTORY OFF - &END - &RESTART - &EACH - MD 10 - &END - &END - &END - &FREE_ENERGY - METHOD AC - &ALCHEMICAL_CHANGE - PARAMETER k - WEIGHTING_FUNCTION (1.0-k)*Z+k*J - &END - &END -&END MOTION diff --git a/tests/FE/regtest-3/Solv_alch_chng_res.inp b/tests/FE/regtest-3/Solv_alch_chng_res.inp index ccebb80c12..058ae7ac2a 100644 --- a/tests/FE/regtest-3/Solv_alch_chng_res.inp +++ b/tests/FE/regtest-3/Solv_alch_chng_res.inp @@ -1,173 +1,238 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT DDG_SOLVATION + RUN_TYPE MD +&END GLOBAL + +&EXT_RESTART + RESTART_FILE_NAME DDG_SOLVATION-1.restart +&END EXT_RESTART + +&MOTION + &FREE_ENERGY + METHOD AC + &ALCHEMICAL_CHANGE + PARAMETER k + WEIGHTING_FUNCTION (1.0-k)*Z+k*J + &END ALCHEMICAL_CHANGE + &END FREE_ENERGY + &MD + ENSEMBLE NPT_I + STEPS 5 + TEMPERATURE 200.0 + TIMESTEP 0.5 + &BAROSTAT + &END BAROSTAT + &PRINT + &ENERGY + &EACH + MD 1 + &END EACH + &END ENERGY + &END PRINT + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON 300 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &FORCES OFF + &END FORCES + &RESTART + &EACH + MD 10 + &END EACH + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY + &EACH + MD 100 + &END EACH + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + #CPQA DEPENDS Solv_alch_chng.inp &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 2 3 4 5 - MULTIPLE_SUBSYS T -&END + FORCE_EVAL_ORDER 2 3 4 5 + MULTIPLE_SUBSYS T +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL - STRESS_TENSOR ANALYTICAL METHOD MIXED + STRESS_TENSOR ANALYTICAL &MIXED MIXING_TYPE GENMIX &GENERIC MIXING_FUNCTION k*X+(1.0-k)*Y+(1.0-k)*Z+k*J - VARIABLES X Y Z J PARAMETERS k VALUES 0.5 - &END + VARIABLES X Y Z J + &END GENERIC &MAPPING - &FORCE_EVAL_MIXED - &FRAGMENT 1 - 1 6 - &END - &FRAGMENT 2 - 7 16 - &END - &FRAGMENT 3 - 17 22 - &END - &FRAGMENT 4 - 23 33 - &END - &FRAGMENT 5 - 34 1851 - &END - &END &FORCE_EVAL 1 &FRAGMENT 1 1 6 MAP 1 - &END + &END FRAGMENT &FRAGMENT 2 7 16 MAP 2 - &END + &END FRAGMENT &FRAGMENT 3 17 22 MAP 3 - &END + &END FRAGMENT &FRAGMENT 4 23 1840 MAP 5 - &END - &END + &END FRAGMENT + &END FORCE_EVAL &FORCE_EVAL 2 &FRAGMENT 1 1 6 MAP 1 - &END + &END FRAGMENT &FRAGMENT 2 7 17 MAP 4 - &END + &END FRAGMENT &FRAGMENT 3 18 23 MAP 3 - &END + &END FRAGMENT &FRAGMENT 4 24 1841 MAP 5 - &END - &END + &END FRAGMENT + &END FORCE_EVAL &FORCE_EVAL 3 &FRAGMENT 1 1 11 MAP 4 - &END - &END + &END FRAGMENT + &END FORCE_EVAL &FORCE_EVAL 4 &FRAGMENT 1 1 10 MAP 2 - &END - &END - &END - &END + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL_MIXED + &FRAGMENT 1 + 1 6 + &END FRAGMENT + &FRAGMENT 2 + 7 16 + &END FRAGMENT + &FRAGMENT 3 + 17 22 + &END FRAGMENT + &FRAGMENT 4 + 23 33 + &END FRAGMENT + &FRAGMENT 5 + 34 1851 + &END FRAGMENT + &END FORCE_EVAL_MIXED + &END MAPPING + &END MIXED &SUBSYS + &CELL + ABC 30.9751780 30.8599250 30.7278700 + &END CELL &TOPOLOGY CONNECTIVITY OFF COORDINATE PDB COORD_FILE_NAME ../regtest-1/full.pdb &END TOPOLOGY - &CELL - ABC 30.9751780 30.8599250 30.7278700 - &END CELL &END SUBSYS &END FORCE_EVAL + &FORCE_EVAL - STRESS_TENSOR ANALYTICAL METHOD FIST + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD + PARMTYPE CHM PARM_FILE_NAME ../regtest-1/ala.pot - parmtype CHM &SPLINE EMAX_SPLINE 100000000.0 - &END + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 36 O_SPLINE 6 &END EWALD &END POISSON &END MM &SUBSYS + &CELL + ABC 30.9751780 30.8599250 30.7278700 + &END CELL &TOPOLOGY CONNECTIVITY PSF CONN_FILE_NAME ../regtest-1/ala.psf COORDINATE PDB COORD_FILE_NAME ../regtest-1/ala.pdb &END TOPOLOGY - &CELL - ABC 30.9751780 30.8599250 30.7278700 - &END CELL &END SUBSYS &END FORCE_EVAL + &FORCE_EVAL - STRESS_TENSOR ANALYTICAL METHOD FIST + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD + PARMTYPE CHM PARM_FILE_NAME ../regtest-1/ser.pot - parmtype CHM &SPLINE EMAX_SPLINE 100000000.0 - &END + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 36 O_SPLINE 6 &END EWALD &END POISSON &END MM &SUBSYS + &CELL + ABC 30.9751780 30.8599250 30.7278700 + &END CELL &TOPOLOGY CONNECTIVITY PSF CONN_FILE_NAME ../regtest-1/ser.psf COORDINATE PDB COORD_FILE_NAME ../regtest-1/ser.pdb &END TOPOLOGY - &CELL - ABC 30.9751780 30.8599250 30.7278700 - &END CELL &END SUBSYS &END FORCE_EVAL + &FORCE_EVAL - STRESS_TENSOR ANALYTICAL METHOD FIST + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD DO_NONBONDED F + PARMTYPE CHM PARM_FILE_NAME ser_s.pot - parmtype CHM &SPLINE EMAX_SPLINE 100000000.0 - &END + &END SPLINE &END FORCEFIELD &POISSON &EWALD @@ -176,28 +241,29 @@ &END POISSON &END MM &SUBSYS + &CELL + ABC 30.9751780 30.8599250 30.7278700 + &END CELL &TOPOLOGY CONNECTIVITY PSF CONN_FILE_NAME ser_s.psf COORDINATE PDB COORD_FILE_NAME ser_s.pdb &END TOPOLOGY - &CELL - ABC 30.9751780 30.8599250 30.7278700 - &END CELL &END SUBSYS &END FORCE_EVAL + &FORCE_EVAL - STRESS_TENSOR ANALYTICAL METHOD FIST + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD DO_NONBONDED F + PARMTYPE CHM PARM_FILE_NAME ala_s.pot - parmtype CHM &SPLINE EMAX_SPLINE 100000000.0 - &END + &END SPLINE &END FORCEFIELD &POISSON &EWALD @@ -206,72 +272,14 @@ &END POISSON &END MM &SUBSYS + &CELL + ABC 30.9751780 30.8599250 30.7278700 + &END CELL &TOPOLOGY CONNECTIVITY PSF CONN_FILE_NAME ala_s.psf COORDINATE PDB COORD_FILE_NAME ala_s.pdb &END TOPOLOGY - &CELL - ABC 30.9751780 30.8599250 30.7278700 - &END CELL &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT DDG_SOLVATION - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NPT_I - STEPS 5 - TIMESTEP 0.5 - TEMPERATURE 200.0 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 300 - MTS 2 - &END NOSE - &END - &BAROSTAT - &END - &PRINT - &ENERGY - &EACH - MD 1 - &END - &END - &END - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 100 - &END - &END - &VELOCITIES OFF - &END - &FORCES OFF - &END - &RESTART_HISTORY OFF - &END - &RESTART - &EACH - MD 10 - &END - &END - &END - &FREE_ENERGY - METHOD AC - &ALCHEMICAL_CHANGE - PARAMETER k - WEIGHTING_FUNCTION (1.0-k)*Z+k*J - &END - &END -&END MOTION -&EXT_RESTART - RESTART_FILE_NAME DDG_SOLVATION-1.restart -&END diff --git a/tests/Fist/C11H24.inp b/tests/Fist/C11H24.inp index 21302c1d12..6ea25864d1 100644 --- a/tests/Fist/C11H24.inp +++ b/tests/Fist/C11H24.inp @@ -1,15 +1,27 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT undecane + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 0 + OPTIMIZER BFGS + &END GEO_OPT +&END MOTION &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name sample_pot/butane.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME sample_pot/butane.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -21,20 +33,8 @@ &END CELL &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME sample_pdb/C11H24.pdb COORDINATE pdb + COORD_FILE_NAME sample_pdb/C11H24.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - - PROJECT undecane - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 0 - OPTIMIZER BFGS - &END GEO_OPT -&END MOTION diff --git a/tests/Fist/H2O-32_NPT.inp b/tests/Fist/H2O-32_NPT.inp index 920bf77dad..eded1ba904 100644 --- a/tests/Fist/H2O-32_NPT.inp +++ b/tests/Fist/H2O-32_NPT.inp @@ -1,7 +1,40 @@ +&GLOBAL + PROJECT H2O + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NPT_I + STEPS 10000 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &BAROSTAT + PRESSURE 0. + TIMECON 1000 + &END BAROSTAT + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 3 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION &FORCE_EVAL - STRESS_TENSOR ANALYTICAL METHOD Fist + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD &BEND @@ -24,29 +57,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 21 O_SPLINE 6 &END EWALD @@ -57,135 +90,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT H2O - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &MD - ENSEMBLE NPT_I - STEPS 10000 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &BAROSTAT - PRESSURE 0. - TIMECON 1000 - &END BAROSTAT - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &END MD -&END MOTION diff --git a/tests/Fist/H2O-32_PME.inp b/tests/Fist/H2O-32_PME.inp index 878d76aa63..8cc4beef3c 100644 --- a/tests/Fist/H2O-32_PME.inp +++ b/tests/Fist/H2O-32_PME.inp @@ -1,3 +1,32 @@ +&GLOBAL + PROJECT H2O + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVT + STEPS 10000 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 3 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION &FORCE_EVAL METHOD Fist @@ -23,31 +52,31 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE pme ALPHA .5 - NS_MAX 11 EPSILON 1e-6 + EWALD_TYPE pme + NS_MAX 11 &END EWALD &END POISSON &END MM @@ -56,131 +85,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT H2O - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &MD - ENSEMBLE NVT - STEPS 10000 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &END MD -&END MOTION diff --git a/tests/Fist/H2O-32_SPME.inp b/tests/Fist/H2O-32_SPME.inp index f23b64de2c..257c66db7b 100644 --- a/tests/Fist/H2O-32_SPME.inp +++ b/tests/Fist/H2O-32_SPME.inp @@ -1,3 +1,32 @@ +&GLOBAL + PROJECT H2O + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVT + STEPS 10000 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 3 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION &FORCE_EVAL METHOD FIST @@ -23,29 +52,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 21 O_SPLINE 6 &END EWALD @@ -56,130 +85,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &MD - ENSEMBLE NVT - STEPS 10000 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &END MD -&END MOTION diff --git a/tests/Fist/H2O-32_ewald.inp b/tests/Fist/H2O-32_ewald.inp index 255b4042fa..9f60419c11 100644 --- a/tests/Fist/H2O-32_ewald.inp +++ b/tests/Fist/H2O-32_ewald.inp @@ -1,3 +1,32 @@ +&GLOBAL + PROJECT H2O + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVT + STEPS 10000 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 3 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION &FORCE_EVAL METHOD Fist @@ -23,29 +52,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .5 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON @@ -55,131 +84,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT H2O - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &MD - ENSEMBLE NVT - STEPS 10000 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &END MD -&END MOTION diff --git a/tests/Fist/aala.inp b/tests/Fist/aala.inp index 8279cb9958..ec38ea20b2 100644 --- a/tests/Fist/aala.inp +++ b/tests/Fist/aala.inp @@ -1,10 +1,22 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT aala + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 500 + OPTIMIZER CG + &END GEO_OPT +&END MOTION &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name sample_pot/aala.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME sample_pot/aala.pot &END FORCEFIELD &POISSON &EWALD @@ -19,19 +31,8 @@ &END CELL &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME sample_pdb/aala.pdb COORDINATE PDB + COORD_FILE_NAME sample_pdb/aala.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT aala - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - OPTIMIZER CG - MAX_ITER 500 - &END -&END diff --git a/tests/Fist/al2o3.inp b/tests/Fist/al2o3.inp index 9c792478e6..f5545fcfaf 100644 --- a/tests/Fist/al2o3.inp +++ b/tests/Fist/al2o3.inp @@ -1,3 +1,16 @@ +&GLOBAL + PROJECT al2o3 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2000 + TEMPERATURE 298.0 + TIMESTEP 3. + &END MD +&END MOTION &FORCE_EVAL METHOD FIST @@ -13,22 +26,22 @@ &END CHARGE &NONBONDED &WILLIAMS - atoms AL AL A 2.518e14 + ATOMS AL AL B 10.925 C 20.13e5 RCUT 8.5 &END WILLIAMS &WILLIAMS - atoms AL O A 128.7e8 + ATOMS AL O B 8.35 C .005e6 RCUT 8.5 &END WILLIAMS &WILLIAMS - atoms O O A 1.136e7 + ATOMS O O B 2.76 C 2.023e6 RCUT 8.5 @@ -37,8 +50,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .368 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON @@ -50,1269 +63,1256 @@ C 15.3881435611913 8.04313631389397 19.6199427770879 &END CELL &COORD - AL -18.8567449782927 -9.84653151159998 -6.72435609218356 - AL -15.9194522969308 -8.27705856544774 -2.73274193263499 - AL -12.7278506256738 -6.71785891856505 1.17410995244948 - AL -9.62675233277309 -5.09209733909407 4.98363349172688 - AL -6.57724683550403 -3.30884186179054 8.98644715075822 - AL -15.7572636476741 -5.59599757757724 -6.61298077049179 - AL -12.7408600480051 -3.93705085727587 -2.82817318798414 - AL -9.68900929875013 -2.45733796223791 1.07884789629429 - AL -6.64642818287584 -0.880734413461268 5.21149969256811 - AL -3.44028030066410 0.803608344422039 9.02295460035032 - AL -12.7793540438403 -1.39157568895529 -6.60571921804317 - AL -9.63589202563410 0.128780412642644 -2.63017166092483 - AL -6.66514177037503 1.87984662121615 1.22935473300399 - AL -3.58665988965592 3.42159310898384 5.17952295347728 - AL -0.358695376326726 5.07860079179356 9.00998158534702 - AL -9.77694667712087 2.77097438903564 -6.47899780935017 - AL -6.50319682812800 4.36909395530383 -2.58094778604565 - AL -3.63163049913835 6.03132659803368 1.21998542909763 - AL -0.462064446448078 7.57839272031221 5.13818379975200 - AL 2.64759384693808 9.26360044256153 9.10051514764514 - AL -6.63630400910596 7.09536631942721 -6.41863349867529 - AL -3.48804560272737 8.74007672449723 -2.58398489961907 - AL -0.380348122538093 10.3119607930211 1.18404637112672 - AL 2.71517557367351 11.9021249985532 5.33228049603172 - AL 5.70892848195978 13.5784607936613 9.15711237347086 - AL -13.6916928045163 -9.75078592910823 -6.75208739574750 - AL -10.5710197148808 -8.14092214234199 -2.72435681118305 - AL -7.60587456738934 -6.42194640386222 1.14331813376350 - AL -4.52948813808604 -4.96092852834580 5.03176623539416 - AL -1.37530973982536 -3.30139636392292 9.07022909889356 - AL -10.5387574679249 -5.59463036548268 -6.47779286374316 - AL -7.44438383750407 -3.88458336303317 -2.62227063487554 - AL -4.53030819386589 -2.33717877908856 1.31136756145883 - AL -1.43210021649247 -0.653504138678354 5.15402032428717 - AL 1.76003392375537 0.718074744112412 9.09034530884951 - AL -7.50775995628297 -1.26247349514084 -6.53318561710826 - AL -4.41375735547667 0.259780208351531 -2.72328342804664 - AL -1.39901300741582 1.89429398511191 1.33019883696562 - AL 1.78045858865788 3.52314250851563 5.14008197816500 - AL 4.74888018249912 5.14909492629626 9.22125316991469 - AL -4.41250588095482 2.97791984300187 -6.46755799222064 - AL -1.28137114673263 4.56781504264704 -2.55774571362517 - AL 1.72239350764846 6.10841794896976 1.22644329829380 - AL 4.86335357509316 7.80984329604204 5.21634580159613 - AL 7.89501925296789 9.33445094432541 9.25491051856208 - AL -1.44790833897537 7.30011504308242 -6.49147313295895 - AL 1.64869124079559 8.76017655525452 -2.53847161750318 - AL 4.80746437554888 10.3742258585039 1.42215109424088 - AL 7.92760319536220 12.1331077171664 5.34927786885006 - AL 10.9813232588325 13.7252899898327 9.36287029489174 - AL -8.48625912880814 -9.65675791742328 -6.53578160461756 - AL -5.34504922949086 -8.13317959475147 -2.71466014904029 - AL -2.26943486387811 -6.46460848761674 1.33538896001624 - AL 0.701558671845137 -4.83180609146109 5.23708175612279 - AL 3.88111518886098 -3.25250921444504 9.03883439666635 - AL -5.37559175230614 -5.43788466966063 -6.49228946720554 - AL -2.34580685697374 -3.84949879043826 -2.63586533012178 - AL 0.740237127828985 -2.31029484717205 1.38956232326792 - AL 3.73925391247495 -0.689168376977886 5.24710845145168 - AL 6.91128076423790 1.00704734530447 9.16253145985467 - AL -2.18242717570334 -1.33005951918982 -6.44418912786422 - AL 0.790024967179110 0.361849809672692 -2.41309954930273 - AL 3.84390596199325 1.99472441282047 1.33356600678708 - AL 6.94994663249818 3.61016640543621 5.38744066154359 - AL 9.95394753633428 5.32683903603191 9.25713462888950 - AL 0.843741950416219 2.98511091125382 -6.25686990985592 - AL 3.88443065084465 4.69376419950751 -2.36122041187160 - AL 6.97434008895110 6.33853597960306 1.42746284634823 - AL 9.99312262777554 7.95327352791701 5.35998126124119 - AL 13.1858048720883 9.35075055208385 9.15953396079636 - AL 3.94780170178608 7.29497045046477 -6.39522279787074 - AL 6.91003631167062 8.87842138725140 -2.35974277392239 - AL 10.0171963943442 10.5030027826352 1.63274735741214 - AL 13.1863710561635 12.1525933047557 5.46308319748880 - AL 16.1930866535363 13.7804975331315 9.34599704716959 - AL -3.18318005535618 -9.53650140428452 -6.48530457864604 - AL -6.258935169544433E-002 -7.92985731816279 -2.59012880960504 - AL 3.07550643679662 -6.40435301682026 1.38399168805212 - AL 5.97812258119242 -4.77764321634982 5.35188116441044 - AL 9.02999997970435 -3.16984172065015 9.23162741549511 - AL -0.203999599390623 -5.31445605633471 -6.53159225818209 - AL 2.93563284636735 -3.76189988490371 -2.47022884802085 - AL 5.97477058146006 -2.13605560253044 1.38470988886176 - AL 9.08433078788040 -0.467257693955432 5.31266498853590 - AL 12.2014045699307 1.17490563976889 9.24357526297960 - AL 3.04092684630035 -1.13185135120575 -6.40826926966693 - AL 6.02171302628201 0.521323254201167 -2.40175988415395 - AL 9.11180231922928 2.10679705339942 1.47662572712628 - AL 12.2598637024000 3.79321961435138 5.33273474895357 - AL 15.2688769641595 5.35287838304637 9.37348592707805 - AL 5.96645676768107 3.15406720302678 -6.34187331226398 - AL 9.22571115311006 4.75047376624181 -2.45671089288378 - AL 12.2267008530433 6.24491395413949 1.50759773381331 - AL 15.2429777043210 7.94202052041650 5.49375321197904 - AL 18.3162140768954 9.61426650872115 9.32649261264879 - AL 9.03746453904140 7.34128466338204 -6.31119217708046 - AL 12.2683464777634 9.00167115468364 -2.27561209459063 - AL 15.2347818548927 10.5564581187778 1.60776303269255 - AL 18.4070679818558 12.1288474762668 5.46787338551950 - AL 21.4588699071577 13.6618013025152 9.35994538850066 - AL 2.01677318430900 -9.52477165628964 -6.54786228502843 - AL 5.12462673089402 -7.87077180625063 -2.54253218123401 - AL 8.28426509957190 -6.30645885085599 1.37474953458054 - AL 11.2738364249774 -4.62677076580925 5.39153072008731 - AL 14.2697161034282 -2.98516687609473 9.26278783948074 - AL 5.13899025962829 -5.26211027723290 -6.37609043020268 - AL 8.26612265386773 -3.58025201640953 -2.43921384652431 - AL 11.2037041943006 -2.04841134546828 1.52671167757606 - AL 14.4656102447088 -0.417813923270989 5.30323106817535 - AL 17.3880646322165 1.20101173690869 9.29340012775569 - AL 8.24435422855474 -0.885124706386393 -6.37737906243557 - AL 11.2482604456748 0.625055007398072 -2.31528091278648 - AL 14.3175370912620 2.16090706584576 1.61675087055812 - AL 17.4630221864183 3.79593591147964 5.48800773624772 - AL 20.4668120444164 5.55260871158501 9.33303968105456 - AL 11.2649235644510 3.18216759414794 -6.25371414982563 - AL 14.3777081991899 4.96123498041314 -2.37687685461683 - AL 17.5204741552976 6.54196319521572 1.39689760837231 - AL 20.5240708842162 8.10825676943096 5.56556976129599 - AL 23.6055738810861 9.71568815882987 9.52913608925889 - AL 14.3490396355474 7.42436227761811 -6.33393267766421 - AL 17.4172202023037 9.20013243771331 -2.42813491638419 - AL 20.4826353822078 10.6767101212322 1.54144581228006 - AL 23.6414407611669 12.1524687991770 5.54779272370048 - AL 26.6848459506551 13.9695443336120 9.42495677182521 - AL -9.52460711075038 -4.95903907677994 -3.29435400472014 - AL -6.49568193628631 -3.45468644547827 0.496190734061470 - AL -3.51776230869867 -1.69885167935415 4.43795950848079 - AL -0.335961207400713 -0.118097962285009 8.25559801819507 - AL 2.73582967529662 1.42518042053289 12.3316941370627 - AL -6.51504136939373 -0.728114162572500 -3.29287219116354 - AL -3.44044467444396 0.805870399454007 0.663313318904731 - AL -0.321401374964893 2.45419808468930 4.47118363008710 - AL 2.72325903382968 3.96422512418567 8.44577695087403 - AL 5.82819845491078 5.63163544225666 12.3501625548462 - AL -3.25178980184636 3.54286178603750 -3.36683136956556 - AL -0.448773043090412 5.06091025796929 0.676441309959627 - AL 2.70939186566614 6.77643118149910 4.55546657749829 - AL 5.85578731106424 8.29764522338190 8.48345842153831 - AL 8.87817655068674 9.93961301536229 12.4911929626087 - AL -0.356339807984973 7.59002035157032 -3.26015164853128 - AL 2.79631348543787 9.29851109986913 0.652019904059701 - AL 5.96780585932247 10.9115396302587 4.60623181371048 - AL 8.97821669817613 12.6152950809752 8.61550269123715 - AL 11.9079607533334 14.2605382019983 12.5104002173755 - AL 2.80844045699296 11.9781764181186 -3.21656848743863 - AL 5.76703798407993 13.5612058417116 0.817631900967820 - AL 8.84482753246188 15.2374580008159 4.68612689135573 - AL 11.9984132841155 16.8295130252222 8.66114685824022 - AL 15.1287111598297 18.4641320955448 12.5142205934571 - AL -4.29437534147663 -4.95449068887870 -3.24354858731752 - AL -1.31376201684646 -3.32277912741753 0.605618929936097 - AL 1.70966985765909 -1.65867969659541 4.64045967154907 - AL 4.82079092416542 -0.123137888105956 8.48069758605845 - AL 7.95605675937303 1.55129453961075 12.3264507828181 - AL -1.22375082040949 -0.684737538245732 -3.21851031367175 - AL 1.77269476412914 0.931954050128872 0.666456646704314 - AL 4.97177928664675 2.50121100141775 4.59889697122714 - AL 7.96075225012725 4.19391022893162 8.42938755744290 - AL 11.0597685733347 5.86084354305408 12.3858246309217 - AL 1.85602628090297 3.69023839900511 -3.08171087074410 - AL 4.89780344055787 5.14738213795871 0.820788473626060 - AL 7.98888114117550 6.89119729337974 4.59068242264936 - AL 11.0957066839307 8.36476778933031 8.64454159971308 - AL 14.1488353279733 10.1389398753612 12.3868039913377 - AL 4.89462299075944 7.91008001380317 -3.11397348548128 - AL 8.01302199736778 9.42411347298266 0.781759357590788 - AL 11.0643110530813 11.1469665674076 4.84692403120239 - AL 14.1449411343203 12.6870129306479 8.63341547798043 - AL 17.2973452139931 14.1984013312248 12.6379716721475 - AL 8.05231691718829 12.0397362543629 -3.04952825598203 - AL 10.9890630804558 13.7074492477797 0.818767546708867 - AL 14.0758710829509 15.3108539539470 4.78649311145316 - AL 17.1941356433407 16.9285678605155 8.61481747912198 - AL 20.2887347052035 18.5339839856657 12.6098949691806 - AL 0.896563507663300 -4.77665252880479 -3.21603863895404 - AL 4.07042571958128 -3.21100294640479 0.622697369648429 - AL 7.12721226792657 -1.60180340881286 4.52917060917175 - AL 10.0929411340706 -5.116777461123956E-002 8.46410374927812 - AL 13.1737360459328 1.68529812569816 12.4558562505004 - AL 4.00991837206049 -0.564517453877392 -3.28905939316447 - AL 7.06119905655381 1.00873394453825 0.729609415196179 - AL 10.1669467715019 2.70599493051011 4.59667509547489 - AL 13.1363168255160 4.31803501231185 8.50924387506531 - AL 16.3113631566065 5.79511195778988 12.5980809710346 - AL 7.18476403698685 3.71748549979601 -3.05952448939316 - AL 10.1770346011892 5.19530526403483 0.759337323563938 - AL 13.1234773041127 7.01919379220546 4.64903394625878 - AL 16.2787633124782 8.54944162908517 8.59101349442954 - AL 19.2821482078669 10.1636231590508 12.5575430937477 - AL 10.1373145856972 8.01820556017568 -3.17035802563093 - AL 13.1791748530382 9.46537283838502 0.846470719745482 - AL 16.3629965732602 11.1473797058894 4.77216301313818 - AL 19.3443272281308 12.6528812532210 8.55091994846556 - AL 22.4192608875855 14.3560950066772 12.5249630593290 - AL 13.1547402880762 12.1562809574196 -2.92609234471507 - AL 16.3533460457656 13.7828369905428 0.991227454648675 - AL 19.3405271516964 15.3637907361237 4.94925781667540 - AL 22.4422568720482 17.0582766683208 8.77841884510334 - AL 25.5389603825076 18.6949294003876 12.7079706393892 - AL 6.18247780500397 -4.65623582691171 -3.20191912047969 - AL 9.17761595137368 -3.11355066513503 0.715382433732414 - AL 12.3234267758989 -1.44656583033013 4.66657117664103 - AL 15.3456504364797 0.165595021207410 8.60068030254200 - AL 18.4306966929449 1.79891578364459 12.5762111541559 - AL 9.16323317935247 -0.392741641571394 -3.07186119932640 - AL 12.2691781598228 1.17846120020276 0.798348213659104 - AL 15.4240962741339 2.70233142519928 4.75586528020358 - AL 18.5061914087864 4.30909359916424 8.64401027165008 - AL 21.5775577822685 6.04727884468505 12.5624862825494 - AL 12.3248617895858 3.80988401546946 -2.99814278758067 - AL 15.3921086341083 5.37836826954763 0.777311228054513 - AL 18.4127673405584 6.95829847890502 4.70592041782295 - AL 21.5859172349525 8.63710211341042 8.78320104264295 - AL 24.6843404400485 10.2792346341430 12.6903739274689 - AL 15.3176142415731 8.03767753261108 -3.10104056478298 - AL 18.3565542034772 9.76093379834472 0.865029232564779 - AL 21.6080241506805 11.1967427958956 4.75823235882569 - AL 24.6431053076284 12.8735116535859 8.74882100030291 - AL 27.6265680067778 14.6135861238680 12.6736298313454 - AL 18.5338933752154 12.3753997625206 -3.00991690773317 - AL 21.5332868043330 13.7932888915376 0.930241231279965 - AL 24.6664441354846 15.6228606676682 4.87192841768921 - AL 27.6748128494502 17.1821641616362 8.85523912032497 - AL 30.7844960695595 18.7890221517288 12.7226626054146 - AL 11.4867956401404 -4.65012388882691 -3.10857001176066 - AL 14.4209338223332 -3.00344970064234 0.865936496562940 - AL 17.5816351335741 -1.42175424626282 4.72415905046806 - AL 20.6834523288417 0.371369302268114 8.73196259458196 - AL 23.7070340765251 1.97541897066932 12.5421530289263 - AL 14.4433318062800 -0.341083019302798 -2.98726690806967 - AL 17.5167204817964 1.32932929103445 0.978896221715014 - AL 20.6282856831011 2.87402883584295 4.83283142053385 - AL 23.8060222248073 4.68093250556230 8.71467664455333 - AL 26.8049030444526 6.05519432520167 12.5395170599599 - AL 17.5654722571943 3.90292972775084 -2.99958668693963 - AL 20.5898009237968 5.49478463251190 0.886130967736925 - AL 23.6401881172705 7.08667664315387 4.82178567613098 - AL 26.8372959050577 8.57724339613805 8.74213553662921 - AL 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5.94520031243361 + O 23.6492541174290 11.5755495586100 9.77738844935218 + O 14.4982381084709 9.40375203947226 -5.85917242621775 + O 17.5932813034140 11.0278399896196 -1.95177626044511 + O 20.6951480376374 12.5401326460178 2.06596146342636 + O 23.6472948492386 14.1068033889643 5.79623821412621 + O 26.7362838617825 15.7864003282071 9.92776704249779 + O 7.55083320774887 -7.52468638999878 -6.04325336746324 + O 10.5105053567689 -5.90618290645149 -2.10859928876528 + O 13.6658693707554 -4.37449072004993 1.95608895477144 + O 16.7662319564751 -2.78696325978311 5.84649026766966 + O 19.7100340323529 -0.996592923608543 9.65900970522607 + O 10.4406621868220 -3.30941660299894 -5.92342828980817 + O 13.4840826526316 -1.61084119720377 -2.05006898790218 + O 16.6052491412996 -8.160612972517800E-002 1.88188353353111 + O 19.6294686048682 1.58720924696053 5.84140430296391 + O 22.8883942840357 3.22028200971247 9.77278145523628 + O 13.6066685460131 0.936667699849960 -5.90269303026003 + O 16.6399105890130 2.54191084507942 -1.92791949784716 + O 19.6656437069588 4.21298160010098 1.96939226033310 + O 22.7777815309867 5.71587009429604 5.89832127940889 + O 25.8928441229736 7.32879550998325 9.70439367923964 + O 16.5630714935260 5.14071662252960 -5.84679198129981 + O 19.6960321130956 6.86316251814095 -2.02543977075418 + O 22.7359199404192 8.38420338157538 1.99629650055938 + O 25.9348238318381 9.98438570464681 5.93777816521821 + O 28.9621280853243 11.5777487965337 9.76359925032339 + O 19.7495877042985 9.49760873062118 -5.64097860295642 + O 22.7747457646900 11.1216432485774 -1.90912109432728 + O 26.0146768219284 12.6903942989328 2.12276260737960 + O 28.9923400019182 14.3078878777305 6.09707164784333 + O 32.1142074888255 15.9816859391173 9.97054224993743 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT al2o3 - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2000 - TIMESTEP 3. - TEMPERATURE 298.0 - &END MD -&END MOTION diff --git a/tests/Fist/al2o3_rhombo.inp b/tests/Fist/al2o3_rhombo.inp index cca3e1457b..fae71d710e 100644 --- a/tests/Fist/al2o3_rhombo.inp +++ b/tests/Fist/al2o3_rhombo.inp @@ -1,3 +1,20 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT al2o3_rhombo + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG +&END DEBUG + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2000 + TEMPERATURE 298.0 + TIMESTEP 3. + &END MD +&END MOTION &FORCE_EVAL METHOD FIST @@ -13,22 +30,22 @@ &END CHARGE &NONBONDED &WILLIAMS - atoms AL AL A 2.518e14 + ATOMS AL AL B 10.925 C 20.13e5 RCUT 4.0 &END WILLIAMS &WILLIAMS - atoms AL O A 128.7e8 + ATOMS AL O B 8.35 C .005e6 RCUT 4.0 &END WILLIAMS &WILLIAMS - atoms O O A 1.136e7 + ATOMS O O B 2.76 C 2.023e6 RCUT 4.0 @@ -37,8 +54,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .368 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON @@ -50,32 +67,16 @@ C 2.92661 1.53001 3.92306 &END CELL &COORD - AL 3.865389 2.020786 1.380917 - AL 12.606441 6.590518 4.503673 - AL 7.115831 3.720083 2.542143 - AL 9.355999 4.891220 3.342447 - O 6.345540 4.357553 0.980765 - O 5.671915 3.785567 3.703369 - O 7.199680 1.903400 2.181221 - O 7.562290 5.594175 2.942295 - O 8.235915 3.485312 4.142751 - O 8.909540 3.837469 1.741839 + AL 3.865389 2.020786 1.380917 + AL 12.606441 6.590518 4.503673 + AL 7.115831 3.720083 2.542143 + AL 9.355999 4.891220 3.342447 + O 6.345540 4.357553 0.980765 + O 5.671915 3.785567 3.703369 + O 7.199680 1.903400 2.181221 + O 7.562290 5.594175 2.942295 + O 8.235915 3.485312 4.142751 + O 8.909540 3.837469 1.741839 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL MEDIUM - - PROJECT al2o3_rhombo - RUN_TYPE DEBUG -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2000 - TIMESTEP 3. - TEMPERATURE 298.0 - &END MD -&END MOTION -&DEBUG -&END diff --git a/tests/Fist/argon.inp b/tests/Fist/argon.inp index 05aa054b89..4e6ad7e96b 100644 --- a/tests/Fist/argon.inp +++ b/tests/Fist/argon.inp @@ -1,3 +1,16 @@ +&GLOBAL + PROJECT ar108 + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TEMPERATURE 85.0 + TIMESTEP 5. + &END MD +&END MOTION &FORCE_EVAL METHOD FIST @@ -6,13 +19,13 @@ &CHARGE ATOM Ar CHARGE 0.0 - &END + &END CHARGE &NONBONDED &LENNARD-JONES - atoms Ar Ar + ATOMS Ar Ar EPSILON 119.8 - SIGMA 3.405 RCUT 8.4 + SIGMA 3.405 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD @@ -27,129 +40,116 @@ ABC 17.1580 17.158 17.158 &END CELL &COORD - Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 - Ar 1.53007304829383051 9.28528179040142554 11.1777824543317941 - Ar 11.9910225119590699 -7.48825329565798015 -9.96545306345559823 - Ar -12.6782400030290496 -3.34105872014234606 4.07471097818485806 - Ar -1.77046254278594462 -0.232459464264201887 13.2012946017273016 - Ar 8.01761371186688443 -2.57249587730733298 -4.12720554747711432 - Ar 8.57849517232300052 4.01396664624232002 5.57368821983998419 - Ar -3.89200679277030925 -10.2930917801117356 -6.98640232289045482 - Ar -3.35457160564444568 -16.1119619276890056 16.1358515626317427 - Ar 9.78957155103081966 -16.2628264194939263 -5.69790857071688350 - Ar 0.505143495414835719 -4.22978415759568183 12.4854171634357307 - Ar 15.5632243939617503 -7.98048905093276240 2.20994708545912832 - Ar -5.40741643995084953 -2.64764457113743079 -0.681485212640798199 - Ar -0.983719068448489081E-01 -1.73674004862212694 -7.11915545117132265 - Ar 7.52655781331927187 -5.52969969672439632 -12.8886150439489313 - Ar -5.45655410995716128 0.564445754429787061 2.03902510096247536 - Ar -11.8590998267164665 3.40407446386207724 3.72687933934436399 - Ar 16.7175362589401821 -7.47132377347522780 -1.02274476672697889 - Ar -20.4572129717055340 -5.73700807719791683 4.81845086375497811 - Ar 14.8485522289272627 -1.41608633045414667 -16.0839111490847451 - Ar 8.04379470511429595 -8.14033814842439263 -4.75543123809189261 - Ar 12.2738439612049568 -1.70589834674486429 12.9622486199573572 - Ar -0.421851806372696092 -11.1177490353157999 20.4545363332536283 - Ar 2.28194341698637571 5.92083917539752136 -11.1732449877738436 - Ar -13.9648466918215064 8.77923885764231926 8.07373370482465091 - Ar -10.3147439499058429 6.38529561240966004 -15.3411964215061527 - Ar -2.71899964647918457 -21.4890074469143855 10.8678096818980006 - Ar -17.7923879123397271 -10.7840901151121251 -4.83954996524571968 - Ar 5.23494138507746420 -6.79222906792632841 -6.07187690814296133 - Ar 3.52448750638480446 -10.1225951872349782 2.96829048662758721 - Ar -16.1586602901979361 -5.18274316385346445 8.57072694078649455 - Ar -5.80982824422251287 4.32640193501643733 2.55599101868223322 - Ar 6.29160109084684382 27.5741337288405717 15.0246410590392632 - Ar -3.18741711710350684 23.2996469099840624 -16.8034854143018748 - Ar -4.20225755039435622 9.36037725943080190 16.5891306154890081 - Ar -7.64392908749747946 -9.52432384411045341 -29.8228731471089645 - Ar 0.545352525792712428 13.9240554617015260 -0.383786780333776500 - Ar -5.27432886808646906 -5.53813781787395865 -20.3014703747109415 - Ar 22.9921850152838871 6.78619371666398941 -1.98289905290632484 - Ar 19.7720034229251880 -10.2373337687313679 -3.33081818566269172 - Ar 0.156776902886395425 6.59630118110908725 8.90749062505743083 - Ar 5.57937381862174053 0.233106223140015806 1.02752287819280941 - Ar -3.64343561800208793 3.96448881012491006 25.8752124557059595 - Ar -0.248491698112870391 20.4489725648023182 -2.51220445353457666 - Ar 2.93626708600658270 0.859812213376437984 9.96743307236779508 - Ar 3.30384315693043895 -2.92421266591109408 -6.34927042371499883 - Ar -6.15490235244551265 -6.84961480075890883 -6.46204144605644260 - Ar -23.2388291761596619 -28.1213094673208666 7.13721047187827917 - Ar 4.11526291325474780 2.71564143367947342 -0.852030043744060328 - Ar 14.6194148692240713 2.80815182256426210 1.93601975975151541 - Ar 18.9667954753247869 16.5700888519293095 13.3423444868082761 - Ar -28.6124161416877705 2.84353637083477562 -9.23601973326721648 - Ar -5.97004594556101331 -16.2230172568109978 -9.22928061840017477 - Ar 10.0481077882725955 16.3854819569745231 5.12578711346205651 - Ar 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2.80815182256426210 1.93601975975151541 + Ar 18.9667954753247869 16.5700888519293095 13.3423444868082761 + Ar -28.6124161416877705 2.84353637083477562 -9.23601973326721648 + Ar -5.97004594556101331 -16.2230172568109978 -9.22928061840017477 + Ar 10.0481077882725955 16.3854819569745231 5.12578711346205651 + Ar -7.22508507825336643 6.34615422233080650 -0.680757463730119028 + Ar -12.0138912984383506 -10.4653110276797570 -6.43434787584580103 + Ar -8.53169926903037457 12.8976589212818862 -0.890361252446473683 + Ar -25.3700692950848676 3.33119906434656077 -7.93917685683272722 + Ar 2.90163480643285920 -12.9668181360039672 -7.94907759259854707 + Ar -13.5963940986222074 11.9896580951935974 -3.55068754869933789 + Ar 13.1416029517342476 4.97143783446568488 -3.50841252726170705 + Ar -13.3295460955805254 16.0410015777677764 7.05282797577515375 + Ar -4.15068335494176122 -19.5111913798076593 21.0255971827539376 + Ar -8.42944270819351793 16.3065160593537009 -18.2887817284733885 + Ar 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-10.6499668409808841 + Ar 0.987874979233200667 13.7363585340729077 5.07209659800543733 + Ar 8.86097814789463278 9.96103887786039799 1.09373795795780060 + Ar -6.58068766844202013 -20.4019345282015756 -7.28935608176262662 + Ar -0.448977062720621045 19.5862520159664086 11.0351198968750293 + Ar 7.36056937465398153 -2.69594281683156067 7.26081874603436361 + Ar 13.8791344546872004 12.1903465249438128 1.24889885444881155 + Ar -3.65782753722175302 19.7829061761924159 -11.8161510229542408 + Ar 1.49729450944005649 -5.39289977250827679 1.92445849672255198 + Ar 18.5861605633917577 3.00868366398259690 2.06440131010935168 + Ar 6.20730767975507014 -9.47418398815358032 5.54930507752316249 + Ar 3.65054837888884753 3.43181054126032858 -4.31160813615129435 + Ar 2.67862616463048520 2.29300605146530545 5.98502962150055051 + Ar 24.5113122275150914 4.00733170976478448 13.1412501215423774 + Ar -0.600233262008137092 3.62825631372324597 6.38411284716526772 &END COORD &TOPOLOGY &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT ar108 - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 100 - TIMESTEP 5. - TEMPERATURE 85.0 - &END MD -&END MOTION diff --git a/tests/Fist/argon_npt.inp b/tests/Fist/argon_npt.inp index c5f532d357..2d8ed30132 100644 --- a/tests/Fist/argon_npt.inp +++ b/tests/Fist/argon_npt.inp @@ -1,19 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ar108 + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NPT_I + STEPS 10000 + TEMPERATURE 85.0 + TIMESTEP 5. + &BAROSTAT + PRESSURE 0. + TIMECON 1000 + &END BAROSTAT + &THERMOSTAT + &NOSE + LENGTH 1 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION &FORCE_EVAL - STRESS_TENSOR ANALYTICAL METHOD FIST + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD &CHARGE ATOM Ar CHARGE 0.0 - &END + &END CHARGE &NONBONDED &LENNARD-JONES - atoms Ar Ar + ATOMS Ar Ar EPSILON 119.8 - SIGMA 3.405 RCUT 8.4 + SIGMA 3.405 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD @@ -28,142 +54,116 @@ ABC 17.1580 17.158 17.158 &END CELL &COORD - Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 - Ar 1.53007304829383051 9.28528179040142554 11.1777824543317941 - Ar 11.9910225119590699 -7.48825329565798015 -9.96545306345559823 - Ar -12.6782400030290496 -3.34105872014234606 4.07471097818485806 - Ar -1.77046254278594462 -0.232459464264201887 13.2012946017273016 - Ar 8.01761371186688443 -2.57249587730733298 -4.12720554747711432 - Ar 8.57849517232300052 4.01396664624232002 5.57368821983998419 - Ar -3.89200679277030925 -10.2930917801117356 -6.98640232289045482 - Ar -3.35457160564444568 -16.1119619276890056 16.1358515626317427 - Ar 9.78957155103081966 -16.2628264194939263 -5.69790857071688350 - Ar 0.505143495414835719 -4.22978415759568183 12.4854171634357307 - Ar 15.5632243939617503 -7.98048905093276240 2.20994708545912832 - Ar -5.40741643995084953 -2.64764457113743079 -0.681485212640798199 - Ar -0.983719068448489081E-01 -1.73674004862212694 -7.11915545117132265 - Ar 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0.505143495414835719 -4.22978415759568183 12.4854171634357307 + Ar 15.5632243939617503 -7.98048905093276240 2.20994708545912832 + Ar -5.40741643995084953 -2.64764457113743079 -0.681485212640798199 + Ar -0.983719068448489081E-01 -1.73674004862212694 -7.11915545117132265 + Ar 7.52655781331927187 -5.52969969672439632 -12.8886150439489313 + Ar -5.45655410995716128 0.564445754429787061 2.03902510096247536 + Ar -11.8590998267164665 3.40407446386207724 3.72687933934436399 + Ar 16.7175362589401821 -7.47132377347522780 -1.02274476672697889 + Ar -20.4572129717055340 -5.73700807719791683 4.81845086375497811 + Ar 14.8485522289272627 -1.41608633045414667 -16.0839111490847451 + Ar 8.04379470511429595 -8.14033814842439263 -4.75543123809189261 + Ar 12.2738439612049568 -1.70589834674486429 12.9622486199573572 + Ar -0.421851806372696092 -11.1177490353157999 20.4545363332536283 + Ar 2.28194341698637571 5.92083917539752136 -11.1732449877738436 + Ar -13.9648466918215064 8.77923885764231926 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+ Ar -8.85828800414884299 -2.47510661993999781 2.35441398531938617 + Ar 6.75202354538700167 0.430391383628436597 5.43492495261394382 + Ar 11.9263127546080856 8.13267254152258445 2.40081132956567966 + Ar -14.5507562394484040 -0.471540677239574602 -13.7058431104765983 + Ar 14.1157692422228553 -2.98968593175088149 24.6842798176059546 + Ar -3.35107336204723527 -0.681362546744063047 -7.37039916831594510 + Ar 7.79269876443546838 3.30687615091469800 -0.732378021069576002E-01 + Ar -1.13289059102623746 -17.1672835835708497 -12.9126466371968966 + Ar -9.21054349522787241 -10.4846510042527843 -8.38485797788161591 + Ar -6.47848777956778044 -3.90736653076878993 -10.6499668409808841 + Ar 0.987874979233200667 13.7363585340729077 5.07209659800543733 + Ar 8.86097814789463278 9.96103887786039799 1.09373795795780060 + Ar -6.58068766844202013 -20.4019345282015756 -7.28935608176262662 + Ar -0.448977062720621045 19.5862520159664086 11.0351198968750293 + Ar 7.36056937465398153 -2.69594281683156067 7.26081874603436361 + Ar 13.8791344546872004 12.1903465249438128 1.24889885444881155 + Ar -3.65782753722175302 19.7829061761924159 -11.8161510229542408 + Ar 1.49729450944005649 -5.39289977250827679 1.92445849672255198 + Ar 18.5861605633917577 3.00868366398259690 2.06440131010935168 + Ar 6.20730767975507014 -9.47418398815358032 5.54930507752316249 + Ar 3.65054837888884753 3.43181054126032858 -4.31160813615129435 + Ar 2.67862616463048520 2.29300605146530545 5.98502962150055051 + Ar 24.5113122275150914 4.00733170976478448 13.1412501215423774 + Ar -0.600233262008137092 3.62825631372324597 6.38411284716526772 &END COORD &TOPOLOGY &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - - PROJECT ar108 - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NPT_I - STEPS 10000 - TIMESTEP 5. - TEMPERATURE 85.0 - &BAROSTAT - PRESSURE 0. - TIMECON 1000 - &END BAROSTAT - &THERMOSTAT - &NOSE - LENGTH 1 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &END MD -&END MOTION diff --git a/tests/Fist/butane.inp b/tests/Fist/butane.inp index d78faed91d..55fe0b1125 100644 --- a/tests/Fist/butane.inp +++ b/tests/Fist/butane.inp @@ -1,15 +1,31 @@ +&GLOBAL + PROJECT water512 + RUN_TYPE debug +&END GLOBAL + +&DEBUG +&END DEBUG + +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name sample_pot/butane.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME sample_pot/butane.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -21,23 +37,8 @@ &END CELL &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME sample_pdb/butane.pdb COORDINATE pdb + COORD_FILE_NAME sample_pdb/butane.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT water512 - RUN_TYPE debug -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 100 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD -&END MOTION -&DEBUG -&END diff --git a/tests/Fist/deca_ala.inp b/tests/Fist/deca_ala.inp index 84575bcfcb..06d8c4b617 100644 --- a/tests/Fist/deca_ala.inp +++ b/tests/Fist/deca_ala.inp @@ -1,15 +1,33 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT deca_ala + RUN_TYPE md +&END GLOBAL + +&MOTION + #&CONSTRAINT + # &HBONDS + # &END HBONDS + #&END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name sample_pot/deca_ala.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME sample_pot/deca_ala.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 29 &END EWALD &END POISSON @@ -20,27 +38,9 @@ &END CELL &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME sample_pdb/deca_ala.pdb COORDINATE PDB - # PARA_RES T + COORD_FILE_NAME sample_pdb/deca_ala.pdb + # PARA_RES T &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - - PROJECT deca_ala - RUN_TYPE md -&END GLOBAL -&MOTION - #&CONSTRAINT - # &HBONDS - # &END HBONDS - #&END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/ethene.inp b/tests/Fist/ethene.inp index 59724da762..db76daf2ab 100644 --- a/tests/Fist/ethene.inp +++ b/tests/Fist/ethene.inp @@ -1,10 +1,23 @@ +&GLOBAL + PROJECT ethene + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name sample_pot/charmm.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME sample_pot/charmm.pot &CHARGE ATOM CE2 CHARGE -0.42 @@ -16,8 +29,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 23 &END EWALD &END POISSON @@ -27,21 +40,8 @@ ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME sample_pdb/ethene.pdb COORDINATE pdb + COORD_FILE_NAME sample_pdb/ethene.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT ethene - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 100 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/glyala_wat.inp b/tests/Fist/glyala_wat.inp index e4b3cc5333..0edbc3ab5c 100644 --- a/tests/Fist/glyala_wat.inp +++ b/tests/Fist/glyala_wat.inp @@ -1,15 +1,32 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT glyala_wat + RUN_TYPE debug +&END GLOBAL + +&DEBUG +&END DEBUG + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name sample_pot/charmm.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME sample_pot/charmm.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 29 &END EWALD &END POISSON @@ -20,24 +37,8 @@ &END CELL &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME sample_pdb/glyala_wat.pdb COORDINATE PDB + COORD_FILE_NAME sample_pdb/glyala_wat.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - - PROJECT glyala_wat - RUN_TYPE debug -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD -&END MOTION -&DEBUG -&END diff --git a/tests/Fist/pot_input.inp b/tests/Fist/pot_input.inp index 1ef3ac28a4..d6b65e9d86 100644 --- a/tests/Fist/pot_input.inp +++ b/tests/Fist/pot_input.inp @@ -1,255 +1,272 @@ +&GLOBAL + PROJECT pot_bond + RUN_TYPE debug +&END GLOBAL + +&DEBUG +&END DEBUG + +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD -##################################################### - &BOND - #CTL2 HAL2 309.00 1.111 - ATOMS CTL2 HAL2 - KIND CHARMM - K [kcalmol*angstrom^-2] 309.0 - R0 [angstrom] 1.111 - &END BOND - &BOND - #CTL3 HAL3 322.00 1.111 - ATOMS CTL3 HAL3 - KIND CHARMM - K [kcalmol*angstrom^-2] 322.0 - R0 [angstrom] 1.111 - &END BOND - &BOND - #CTL2 CTL2 222.500 1.530 - ATOMS CTL2 CTL2 - KIND CHARMM - K [kcalmol*angstrom^-2] 222.5 - R0 [angstrom] 1.530 - &END BOND - &BOND - #CTL2 CTL3 222.500 1.528 - ATOMS CTL2 CTL3 - KIND CHARMM - K [kcalmol*angstrom^-2] 222.5 - R0 [angstrom] 1.528 - &END BOND -##################################################### + ##################################################### &BEND #HAL2 CTL2 HAL2 35.500 109.00 - ATOMS HAL2 CTL2 HAL2 - K [kcalmol*rad^-2] 35.5 - THETA0 [deg] 109.00 + ATOMS HAL2 CTL2 HAL2 + K [kcalmol*rad^-2] 35.5 + THETA0 [deg] 109.00 &END BEND &BEND #HAL3 CTL3 HAL3 35.500 108.40 - ATOMS HAL3 CTL3 HAL3 - K [kcalmol*rad^-2] 35.5 - THETA0 [deg] 108.40 + ATOMS HAL3 CTL3 HAL3 + K [kcalmol*rad^-2] 35.5 + THETA0 [deg] 108.40 &END BEND &BEND #HAL2 CTL2 CTL3 34.600 110.10 - ATOMS HAL2 CTL2 CTL3 - K [kcalmol*rad^-2] 34.6 - THETA0 [deg] 110.10 + ATOMS HAL2 CTL2 CTL3 + K [kcalmol*rad^-2] 34.6 + THETA0 [deg] 110.10 &END BEND &BEND #CTL2 CTL2 CTL3 58.000 115.00 - ATOMS CTL2 CTL2 CTL3 - K [kcalmol*rad^-2] 58.0 - THETA0 [deg] 115.00 + ATOMS CTL2 CTL2 CTL3 + K [kcalmol*rad^-2] 58.0 + THETA0 [deg] 115.00 &END BEND &BEND #HAL3 CTL3 CTL2 34.600 110.10 - ATOMS HAL3 CTL3 CTL2 - K [kcalmol*rad^-2] 34.6 - THETA0 [deg] 110.10 + ATOMS HAL3 CTL3 CTL2 + K [kcalmol*rad^-2] 34.6 + THETA0 [deg] 110.10 &END BEND &BEND #HAL2 CTL2 CTL2 26.500 110.10 - ATOMS HAL2 CTL2 CTL2 - K [kcalmol*rad^-2] 26.5 - THETA0 [deg] 110.10 + ATOMS HAL2 CTL2 CTL2 + K [kcalmol*rad^-2] 26.5 + THETA0 [deg] 110.10 &END BEND -##################################################### + ##################################################### + &BOND + #CTL2 HAL2 309.00 1.111 + ATOMS CTL2 HAL2 + K [kcalmol*angstrom^-2] 309.0 + KIND CHARMM + R0 [angstrom] 1.111 + &END BOND + &BOND + #CTL3 HAL3 322.00 1.111 + ATOMS CTL3 HAL3 + K [kcalmol*angstrom^-2] 322.0 + KIND CHARMM + R0 [angstrom] 1.111 + &END BOND + &BOND + #CTL2 CTL2 222.500 1.530 + ATOMS CTL2 CTL2 + K [kcalmol*angstrom^-2] 222.5 + KIND CHARMM + R0 [angstrom] 1.530 + &END BOND + &BOND + #CTL2 CTL3 222.500 1.528 + ATOMS CTL2 CTL3 + K [kcalmol*angstrom^-2] 222.5 + KIND CHARMM + R0 [angstrom] 1.528 + &END BOND + ##################################################### + &NONBONDED + &LENNARD-JONES + ATOMS HAL2 HAL2 + EPSILON 0.0 + RCUT 9.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS HAL2 HAL3 + EPSILON 0.0 + RCUT 9.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS HAL2 CTL2 + EPSILON 0.0 + RCUT 9.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS HAL2 CTL3 + EPSILON 0.0 + RCUT 9.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS HAL3 HAL3 + EPSILON 0.0 + RCUT 9.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS HAL3 CTL2 + EPSILON 0.0 + RCUT 9.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS HAL3 CTL3 + EPSILON 0.0 + RCUT 9.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS CTL2 CTL2 + EPSILON 0.0 + RCUT 9.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS CTL2 CTL3 + EPSILON 0.0 + RCUT 9.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS CTL3 CTL3 + EPSILON 0.0 + RCUT 9.0 + SIGMA 1.0 + &END LENNARD-JONES + &END NONBONDED + ##################################################### + &NONBONDED14 + &LENNARD-JONES + ATOMS HAL2 HAL2 + EPSILON 0.0 + RCUT 9.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS HAL2 HAL3 + EPSILON 0.0 + RCUT 9.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS HAL2 CTL2 + EPSILON 0.0 + RCUT 9.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS HAL2 CTL3 + EPSILON 0.0 + RCUT 9.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS HAL3 HAL3 + EPSILON 0.0 + RCUT 9.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS HAL3 CTL2 + EPSILON 0.0 + RCUT 9.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS HAL3 CTL3 + EPSILON 0.0 + RCUT 9.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS CTL2 CTL2 + EPSILON 0.0 + RCUT 9.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS CTL2 CTL3 + EPSILON 0.0 + RCUT 9.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS CTL3 CTL3 + EPSILON 0.0 + RCUT 9.0 + SIGMA 1.0 + &END LENNARD-JONES + &END NONBONDED14 + ##################################################### &TORSION #CTL3 CTL2 CTL2 CTL3 0.10 2 180.00 - ATOMS CTL3 CTL2 CTL2 CTL3 - K [kcalmol] 0.10 - PHI0 [deg] 180.00 - M 2 + ATOMS CTL3 CTL2 CTL2 CTL3 + K [kcalmol] 0.10 + M 2 + PHI0 [deg] 180.00 &END TORSION &TORSION #CTL3 CTL2 CTL2 CTL3 0.15 4 0.00 - ATOMS CTL3 CTL2 CTL2 CTL3 - K [kcalmol] 0.15 - PHI0 [deg] 0.00 - M 4 + ATOMS CTL3 CTL2 CTL2 CTL3 + K [kcalmol] 0.15 + M 4 + PHI0 [deg] 0.00 &END TORSION &TORSION #CTL3 CTL2 CTL2 CTL3 0.10 6 180.00 - ATOMS CTL3 CTL2 CTL2 CTL3 - K [kcalmol] 0.10 - PHI0 [deg] 180.00 - M 6 + ATOMS CTL3 CTL2 CTL2 CTL3 + K [kcalmol] 0.10 + M 6 + PHI0 [deg] 180.00 &END TORSION &TORSION #HAL2 CTL2 CTL3 HAL3 0.1600 3 0.00 - ATOMS HAL2 CTL2 CTL3 HAL3 - K [kcalmol] 0.16 - PHI0 [deg] 0.00 - M 3 + ATOMS HAL2 CTL2 CTL3 HAL3 + K [kcalmol] 0.16 + M 3 + PHI0 [deg] 0.00 &END TORSION &TORSION #CTL2 CTL2 CTL3 HAL3 0.1600 3 0.00 - ATOMS CTL2 CTL2 CTL3 HAL3 - K [kcalmol] 0.16 - PHI0 [deg] 0.00 - M 3 + ATOMS CTL2 CTL2 CTL3 HAL3 + K [kcalmol] 0.16 + M 3 + PHI0 [deg] 0.00 &END TORSION &TORSION #CTL3 CTL2 CTL2 HAL2 0.1900 3 0.00 - ATOMS CTL3 CTL2 CTL2 HAL2 - K [kcalmol] 0.19 - PHI0 [deg] 0.00 - M 3 + ATOMS CTL3 CTL2 CTL2 HAL2 + K [kcalmol] 0.19 + M 3 + PHI0 [deg] 0.00 &END TORSION &TORSION #HAL2 CTL2 CTL2 HAL2 0.1900 3 0.00 - ATOMS HAL2 CTL2 CTL2 HAL2 - K [kcalmol] 0.19 - PHI0 [deg] 0.00 - M 3 + ATOMS HAL2 CTL2 CTL2 HAL2 + K [kcalmol] 0.19 + M 3 + PHI0 [deg] 0.00 &END TORSION -##################################################### - &NONBONDED14 - &LENNARD-JONES - ATOMS HAL2 HAL2 - EPSILON 0.0 - SIGMA 1.0 - RCUT 9.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS HAL2 HAL3 - EPSILON 0.0 - SIGMA 1.0 - RCUT 9.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS HAL2 CTL2 - EPSILON 0.0 - SIGMA 1.0 - RCUT 9.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS HAL2 CTL3 - EPSILON 0.0 - SIGMA 1.0 - RCUT 9.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS HAL3 HAL3 - EPSILON 0.0 - SIGMA 1.0 - RCUT 9.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS HAL3 CTL2 - EPSILON 0.0 - SIGMA 1.0 - RCUT 9.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS HAL3 CTL3 - EPSILON 0.0 - SIGMA 1.0 - RCUT 9.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS CTL2 CTL2 - EPSILON 0.0 - SIGMA 1.0 - RCUT 9.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS CTL2 CTL3 - EPSILON 0.0 - SIGMA 1.0 - RCUT 9.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS CTL3 CTL3 - EPSILON 0.0 - SIGMA 1.0 - RCUT 9.0 - &END LENNARD-JONES - &END NONBONDED14 -##################################################### - &NONBONDED - &LENNARD-JONES - ATOMS HAL2 HAL2 - EPSILON 0.0 - SIGMA 1.0 - RCUT 9.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS HAL2 HAL3 - EPSILON 0.0 - SIGMA 1.0 - RCUT 9.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS HAL2 CTL2 - EPSILON 0.0 - SIGMA 1.0 - RCUT 9.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS HAL2 CTL3 - EPSILON 0.0 - SIGMA 1.0 - RCUT 9.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS HAL3 HAL3 - EPSILON 0.0 - SIGMA 1.0 - RCUT 9.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS HAL3 CTL2 - EPSILON 0.0 - SIGMA 1.0 - RCUT 9.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS HAL3 CTL3 - EPSILON 0.0 - SIGMA 1.0 - RCUT 9.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS CTL2 CTL2 - EPSILON 0.0 - SIGMA 1.0 - RCUT 9.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS CTL2 CTL3 - EPSILON 0.0 - SIGMA 1.0 - RCUT 9.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS CTL3 CTL3 - EPSILON 0.0 - SIGMA 1.0 - RCUT 9.0 - &END LENNARD-JONES - &END NONBONDED -##################################################### + ##################################################### &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -261,23 +278,8 @@ &END CELL &TOPOLOGY CHARGE_B - COORD_FILE_NAME sample_pdb/butane.pdb COORDINATE pdb + COORD_FILE_NAME sample_pdb/butane.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT pot_bond - RUN_TYPE debug -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 1 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION -&DEBUG -&END diff --git a/tests/Fist/regtest-1-1/Si_1000.inp b/tests/Fist/regtest-1-1/Si_1000.inp index 07567f10d3..2ab037439a 100644 --- a/tests/Fist/regtest-1-1/Si_1000.inp +++ b/tests/Fist/regtest-1-1/Si_1000.inp @@ -1,1026 +1,1028 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT Si_1000 RUN_TYPE MD - PRINT_LEVEL LOW &END GLOBAL + &MOTION &MD ENSEMBLE NVE STEPS 10 - TIMESTEP 1.0 TEMPERATURE 300.0 + TIMESTEP 1.0 &END MD &END MOTION + &FORCE_EVAL METHOD EIP &EIP - EIP_MODEL BAZANT + EIP_MODEL BAZANT &END EIP &SUBSYS &CELL ABC 27.1550 27.1550 27.1550 &END CELL &COORD -Si 0.000000 0.000000 0.000000 -Si 0.000000 2.715500 2.715500 -Si 2.715500 0.000000 2.715500 -Si 2.715500 2.715500 0.000000 -Si 1.357750 1.357750 1.357750 -Si 4.073250 4.073250 1.357750 -Si 4.073250 1.357750 4.073250 -Si 1.357750 4.073250 4.073250 -Si 0.000000 0.000000 5.431000 -Si 0.000000 2.715500 8.146500 -Si 2.715500 0.000000 8.146500 -Si 2.715500 2.715500 5.431000 -Si 1.357750 1.357750 6.788750 -Si 4.073250 4.073250 6.788750 -Si 4.073250 1.357750 9.504250 -Si 1.357750 4.073250 9.504250 -Si 0.000000 0.000000 10.862000 -Si 0.000000 2.715500 13.577500 -Si 2.715500 0.000000 13.577500 -Si 2.715500 2.715500 10.862000 -Si 1.357750 1.357750 12.219750 -Si 4.073250 4.073250 12.219750 -Si 4.073250 1.357750 14.935250 -Si 1.357750 4.073250 14.935250 -Si 0.000000 0.000000 16.293000 -Si 0.000000 2.715500 19.008500 -Si 2.715500 0.000000 19.008500 -Si 2.715500 2.715500 16.293000 -Si 1.357750 1.357750 17.650750 -Si 4.073250 4.073250 17.650750 -Si 4.073250 1.357750 20.366250 -Si 1.357750 4.073250 20.366250 -Si 0.000000 0.000000 21.724000 -Si 0.000000 2.715500 24.439500 -Si 2.715500 0.000000 24.439500 -Si 2.715500 2.715500 21.724000 -Si 1.357750 1.357750 23.081750 -Si 4.073250 4.073250 23.081750 -Si 4.073250 1.357750 25.797250 -Si 1.357750 4.073250 25.797250 -Si 0.000000 5.431000 0.000000 -Si 0.000000 8.146500 2.715500 -Si 2.715500 5.431000 2.715500 -Si 2.715500 8.146500 0.000000 -Si 1.357750 6.788750 1.357750 -Si 4.073250 9.504250 1.357750 -Si 4.073250 6.788750 4.073250 -Si 1.357750 9.504250 4.073250 -Si 0.000000 5.431000 5.431000 -Si 0.000000 8.146500 8.146500 -Si 2.715500 5.431000 8.146500 -Si 2.715500 8.146500 5.431000 -Si 1.357750 6.788750 6.788750 -Si 4.073250 9.504250 6.788750 -Si 4.073250 6.788750 9.504250 -Si 1.357750 9.504250 9.504250 -Si 0.000000 5.431000 10.862000 -Si 0.000000 8.146500 13.577500 -Si 2.715500 5.431000 13.577500 -Si 2.715500 8.146500 10.862000 -Si 1.357750 6.788750 12.219750 -Si 4.073250 9.504250 12.219750 -Si 4.073250 6.788750 14.935250 -Si 1.357750 9.504250 14.935250 -Si 0.000000 5.431000 16.293000 -Si 0.000000 8.146500 19.008500 -Si 2.715500 5.431000 19.008500 -Si 2.715500 8.146500 16.293000 -Si 1.357750 6.788750 17.650750 -Si 4.073250 9.504250 17.650750 -Si 4.073250 6.788750 20.366250 -Si 1.357750 9.504250 20.366250 -Si 0.000000 5.431000 21.724000 -Si 0.000000 8.146500 24.439500 -Si 2.715500 5.431000 24.439500 -Si 2.715500 8.146500 21.724000 -Si 1.357750 6.788750 23.081750 -Si 4.073250 9.504250 23.081750 -Si 4.073250 6.788750 25.797250 -Si 1.357750 9.504250 25.797250 -Si 0.000000 10.862000 0.000000 -Si 0.000000 13.577500 2.715500 -Si 2.715500 10.862000 2.715500 -Si 2.715500 13.577500 0.000000 -Si 1.357750 12.219750 1.357750 -Si 4.073250 14.935250 1.357750 -Si 4.073250 12.219750 4.073250 -Si 1.357750 14.935250 4.073250 -Si 0.000000 10.862000 5.431000 -Si 0.000000 13.577500 8.146500 -Si 2.715500 10.862000 8.146500 -Si 2.715500 13.577500 5.431000 -Si 1.357750 12.219750 6.788750 -Si 4.073250 14.935250 6.788750 -Si 4.073250 12.219750 9.504250 -Si 1.357750 14.935250 9.504250 -Si 0.000000 10.862000 10.862000 -Si 0.000000 13.577500 13.577500 -Si 2.715500 10.862000 13.577500 -Si 2.715500 13.577500 10.862000 -Si 1.357750 12.219750 12.219750 -Si 4.073250 14.935250 12.219750 -Si 4.073250 12.219750 14.935250 -Si 1.357750 14.935250 14.935250 -Si 0.000000 10.862000 16.293000 -Si 0.000000 13.577500 19.008500 -Si 2.715500 10.862000 19.008500 -Si 2.715500 13.577500 16.293000 -Si 1.357750 12.219750 17.650750 -Si 4.073250 14.935250 17.650750 -Si 4.073250 12.219750 20.366250 -Si 1.357750 14.935250 20.366250 -Si 0.000000 10.862000 21.724000 -Si 0.000000 13.577500 24.439500 -Si 2.715500 10.862000 24.439500 -Si 2.715500 13.577500 21.724000 -Si 1.357750 12.219750 23.081750 -Si 4.073250 14.935250 23.081750 -Si 4.073250 12.219750 25.797250 -Si 1.357750 14.935250 25.797250 -Si 0.000000 16.293000 0.000000 -Si 0.000000 19.008500 2.715500 -Si 2.715500 16.293000 2.715500 -Si 2.715500 19.008500 0.000000 -Si 1.357750 17.650750 1.357750 -Si 4.073250 20.366250 1.357750 -Si 4.073250 17.650750 4.073250 -Si 1.357750 20.366250 4.073250 -Si 0.000000 16.293000 5.431000 -Si 0.000000 19.008500 8.146500 -Si 2.715500 16.293000 8.146500 -Si 2.715500 19.008500 5.431000 -Si 1.357750 17.650750 6.788750 -Si 4.073250 20.366250 6.788750 -Si 4.073250 17.650750 9.504250 -Si 1.357750 20.366250 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24.439500 16.293000 + Si 23.081750 23.081750 17.650750 + Si 25.797250 25.797250 17.650750 + Si 25.797250 23.081750 20.366250 + Si 23.081750 25.797250 20.366250 + Si 21.724000 21.724000 21.724000 + Si 21.724000 24.439500 24.439500 + Si 24.439500 21.724000 24.439500 + Si 24.439500 24.439500 21.724000 + Si 23.081750 23.081750 23.081750 + Si 25.797250 25.797250 23.081750 + Si 25.797250 23.081750 25.797250 + Si 23.081750 25.797250 25.797250 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-1-1/argon.inp b/tests/Fist/regtest-1-1/argon.inp index 1b062cccea..df3c8d262e 100644 --- a/tests/Fist/regtest-1-1/argon.inp +++ b/tests/Fist/regtest-1-1/argon.inp @@ -1,19 +1,33 @@ +&GLOBAL + PROJECT argon + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TEMPERATURE 85.0 + TIMESTEP 5. + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &NONBONDED - &LENNARD-JONES - atoms Ar Ar - EPSILON 119.8 - SIGMA 3.405 - RCUT 8.4 - &END LENNARD-JONES - &END NONBONDED &CHARGE ATOM Ar CHARGE 0.0 &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS Ar Ar + EPSILON 119.8 + RCUT 8.4 + SIGMA 3.405 + &END LENNARD-JONES + &END NONBONDED &END FORCEFIELD &POISSON &EWALD @@ -26,128 +40,116 @@ ABC 17.1580 17.158 17.158 &END CELL &COORD - Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 - Ar 1.53007304829383051 9.28528179040142554 11.1777824543317941 - Ar 11.9910225119590699 -7.48825329565798015 -9.96545306345559823 - Ar -12.6782400030290496 -3.34105872014234606 4.07471097818485806 - Ar -1.77046254278594462 -0.232459464264201887 13.2012946017273016 - Ar 8.01761371186688443 -2.57249587730733298 -4.12720554747711432 - Ar 8.57849517232300052 4.01396664624232002 5.57368821983998419 - Ar -3.89200679277030925 -10.2930917801117356 -6.98640232289045482 - Ar -3.35457160564444568 -16.1119619276890056 16.1358515626317427 - Ar 9.78957155103081966 -16.2628264194939263 -5.69790857071688350 - Ar 0.505143495414835719 -4.22978415759568183 12.4854171634357307 - Ar 15.5632243939617503 -7.98048905093276240 2.20994708545912832 - Ar -5.40741643995084953 -2.64764457113743079 -0.681485212640798199 - Ar -0.983719068448489081E-01 -1.73674004862212694 -7.11915545117132265 - Ar 7.52655781331927187 -5.52969969672439632 -12.8886150439489313 - Ar -5.45655410995716128 0.564445754429787061 2.03902510096247536 - Ar -11.8590998267164665 3.40407446386207724 3.72687933934436399 - Ar 16.7175362589401821 -7.47132377347522780 -1.02274476672697889 - Ar -20.4572129717055340 -5.73700807719791683 4.81845086375497811 - Ar 14.8485522289272627 -1.41608633045414667 -16.0839111490847451 - Ar 8.04379470511429595 -8.14033814842439263 -4.75543123809189261 - Ar 12.2738439612049568 -1.70589834674486429 12.9622486199573572 - Ar -0.421851806372696092 -11.1177490353157999 20.4545363332536283 - Ar 2.28194341698637571 5.92083917539752136 -11.1732449877738436 - Ar -13.9648466918215064 8.77923885764231926 8.07373370482465091 - Ar -10.3147439499058429 6.38529561240966004 -15.3411964215061527 - Ar -2.71899964647918457 -21.4890074469143855 10.8678096818980006 - Ar -17.7923879123397271 -10.7840901151121251 -4.83954996524571968 - Ar 5.23494138507746420 -6.79222906792632841 -6.07187690814296133 - Ar 3.52448750638480446 -10.1225951872349782 2.96829048662758721 - Ar -16.1586602901979361 -5.18274316385346445 8.57072694078649455 - Ar -5.80982824422251287 4.32640193501643733 2.55599101868223322 - Ar 6.29160109084684382 27.5741337288405717 15.0246410590392632 - Ar -3.18741711710350684 23.2996469099840624 -16.8034854143018748 - Ar -4.20225755039435622 9.36037725943080190 16.5891306154890081 - Ar -7.64392908749747946 -9.52432384411045341 -29.8228731471089645 - Ar 0.545352525792712428 13.9240554617015260 -0.383786780333776500 - Ar -5.27432886808646906 -5.53813781787395865 -20.3014703747109415 - Ar 22.9921850152838871 6.78619371666398941 -1.98289905290632484 - Ar 19.7720034229251880 -10.2373337687313679 -3.33081818566269172 - Ar 0.156776902886395425 6.59630118110908725 8.90749062505743083 - Ar 5.57937381862174053 0.233106223140015806 1.02752287819280941 - Ar -3.64343561800208793 3.96448881012491006 25.8752124557059595 - Ar -0.248491698112870391 20.4489725648023182 -2.51220445353457666 - Ar 2.93626708600658270 0.859812213376437984 9.96743307236779508 - Ar 3.30384315693043895 -2.92421266591109408 -6.34927042371499883 - Ar -6.15490235244551265 -6.84961480075890883 -6.46204144605644260 - Ar -23.2388291761596619 -28.1213094673208666 7.13721047187827917 - Ar 4.11526291325474780 2.71564143367947342 -0.852030043744060328 - Ar 14.6194148692240713 2.80815182256426210 1.93601975975151541 - Ar 18.9667954753247869 16.5700888519293095 13.3423444868082761 - Ar -28.6124161416877705 2.84353637083477562 -9.23601973326721648 - Ar -5.97004594556101331 -16.2230172568109978 -9.22928061840017477 - Ar 10.0481077882725955 16.3854819569745231 5.12578711346205651 - Ar -7.22508507825336643 6.34615422233080650 -0.680757463730119028 - Ar -12.0138912984383506 -10.4653110276797570 -6.43434787584580103 - Ar -8.53169926903037457 12.8976589212818862 -0.890361252446473683 - Ar -25.3700692950848676 3.33119906434656077 -7.93917685683272722 - Ar 2.90163480643285920 -12.9668181360039672 -7.94907759259854707 - Ar -13.5963940986222074 11.9896580951935974 -3.55068754869933789 - Ar 13.1416029517342476 4.97143783446568488 -3.50841252726170705 - Ar -13.3295460955805254 16.0410015777677764 7.05282797577515375 - Ar -4.15068335494176122 -19.5111913798076593 21.0255971827539376 - Ar -8.42944270819351793 16.3065160593537009 -18.2887817284733885 - Ar 0.788636333898691255 9.59016836817029095 22.1772606194495872 - Ar -2.92606778628861974 -7.97408054890791007 -21.3519900334304964 - Ar -6.39959865978756426 -4.56280461803643256 2.75533571094951402 - Ar -4.04423878093174860 -14.9275965394452506 -5.58561473738824965 - Ar -27.8524912514281482 0.802052180719123098 -3.02663789713126441 - Ar -2.83966529645897792 7.11627121253196915 6.18547332762273783 - Ar -8.68327887612401739 -6.67088300493855879 -9.15815450219801264 - Ar -11.9620847111198501 -2.20956249614563038 -1.83979975374852245 - Ar 22.6848553724304907 12.2047209420099971 1.01238797839832362 - Ar 6.29501012040417507 -0.769712471349173866 -6.91454332254278281 - Ar 3.49995546789933476 -8.00704920137973453 -0.426526631939732892 - Ar 0.385154812289867643 17.8769740351009112 -17.4065226240143041 - Ar 21.2288869131365736 10.2327102035561044 -13.0872200859088803 - Ar 1.22082587001210396 5.83597435065779457 16.8450099266840283 - Ar -7.08754036219628425 6.03412971863339109 -22.3251445579668015 - Ar -0.244265849036998037E-01 17.4693605251376454 7.37116730966604194 - Ar 15.0981822679441553 9.88940516251130397 -8.49382740142986670 - Ar -6.57877688336587152 -15.0484532074656290 14.7230359830473887 - Ar -2.22666666633409394 -4.18421900331013674 -2.47007887105670587 - Ar 5.20621069851729867 -22.6565181989138011 7.39475674805799521 - Ar -8.85828800414884299 -2.47510661993999781 2.35441398531938617 - Ar 6.75202354538700167 0.430391383628436597 5.43492495261394382 - Ar 11.9263127546080856 8.13267254152258445 2.40081132956567966 - Ar -14.5507562394484040 -0.471540677239574602 -13.7058431104765983 - Ar 14.1157692422228553 -2.98968593175088149 24.6842798176059546 - Ar -3.35107336204723527 -0.681362546744063047 -7.37039916831594510 - Ar 7.79269876443546838 3.30687615091469800 -0.732378021069576002E-01 - Ar -1.13289059102623746 -17.1672835835708497 -12.9126466371968966 - Ar -9.21054349522787241 -10.4846510042527843 -8.38485797788161591 - Ar -6.47848777956778044 -3.90736653076878993 -10.6499668409808841 - Ar 0.987874979233200667 13.7363585340729077 5.07209659800543733 - Ar 8.86097814789463278 9.96103887786039799 1.09373795795780060 - Ar -6.58068766844202013 -20.4019345282015756 -7.28935608176262662 - Ar -0.448977062720621045 19.5862520159664086 11.0351198968750293 - Ar 7.36056937465398153 -2.69594281683156067 7.26081874603436361 - Ar 13.8791344546872004 12.1903465249438128 1.24889885444881155 - Ar -3.65782753722175302 19.7829061761924159 -11.8161510229542408 - Ar 1.49729450944005649 -5.39289977250827679 1.92445849672255198 - Ar 18.5861605633917577 3.00868366398259690 2.06440131010935168 - Ar 6.20730767975507014 -9.47418398815358032 5.54930507752316249 - Ar 3.65054837888884753 3.43181054126032858 -4.31160813615129435 - Ar 2.67862616463048520 2.29300605146530545 5.98502962150055051 - Ar 24.5113122275150914 4.00733170976478448 13.1412501215423774 - Ar -0.600233262008137092 3.62825631372324597 6.38411284716526772 + Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 + Ar 1.53007304829383051 9.28528179040142554 11.1777824543317941 + Ar 11.9910225119590699 -7.48825329565798015 -9.96545306345559823 + Ar -12.6782400030290496 -3.34105872014234606 4.07471097818485806 + Ar -1.77046254278594462 -0.232459464264201887 13.2012946017273016 + Ar 8.01761371186688443 -2.57249587730733298 -4.12720554747711432 + Ar 8.57849517232300052 4.01396664624232002 5.57368821983998419 + Ar -3.89200679277030925 -10.2930917801117356 -6.98640232289045482 + Ar -3.35457160564444568 -16.1119619276890056 16.1358515626317427 + Ar 9.78957155103081966 -16.2628264194939263 -5.69790857071688350 + Ar 0.505143495414835719 -4.22978415759568183 12.4854171634357307 + Ar 15.5632243939617503 -7.98048905093276240 2.20994708545912832 + Ar -5.40741643995084953 -2.64764457113743079 -0.681485212640798199 + Ar -0.983719068448489081E-01 -1.73674004862212694 -7.11915545117132265 + Ar 7.52655781331927187 -5.52969969672439632 -12.8886150439489313 + Ar -5.45655410995716128 0.564445754429787061 2.03902510096247536 + Ar -11.8590998267164665 3.40407446386207724 3.72687933934436399 + Ar 16.7175362589401821 -7.47132377347522780 -1.02274476672697889 + Ar -20.4572129717055340 -5.73700807719791683 4.81845086375497811 + Ar 14.8485522289272627 -1.41608633045414667 -16.0839111490847451 + Ar 8.04379470511429595 -8.14033814842439263 -4.75543123809189261 + Ar 12.2738439612049568 -1.70589834674486429 12.9622486199573572 + Ar -0.421851806372696092 -11.1177490353157999 20.4545363332536283 + Ar 2.28194341698637571 5.92083917539752136 -11.1732449877738436 + Ar -13.9648466918215064 8.77923885764231926 8.07373370482465091 + Ar -10.3147439499058429 6.38529561240966004 -15.3411964215061527 + Ar -2.71899964647918457 -21.4890074469143855 10.8678096818980006 + Ar -17.7923879123397271 -10.7840901151121251 -4.83954996524571968 + Ar 5.23494138507746420 -6.79222906792632841 -6.07187690814296133 + Ar 3.52448750638480446 -10.1225951872349782 2.96829048662758721 + Ar -16.1586602901979361 -5.18274316385346445 8.57072694078649455 + Ar -5.80982824422251287 4.32640193501643733 2.55599101868223322 + Ar 6.29160109084684382 27.5741337288405717 15.0246410590392632 + Ar -3.18741711710350684 23.2996469099840624 -16.8034854143018748 + Ar -4.20225755039435622 9.36037725943080190 16.5891306154890081 + Ar -7.64392908749747946 -9.52432384411045341 -29.8228731471089645 + Ar 0.545352525792712428 13.9240554617015260 -0.383786780333776500 + Ar -5.27432886808646906 -5.53813781787395865 -20.3014703747109415 + Ar 22.9921850152838871 6.78619371666398941 -1.98289905290632484 + Ar 19.7720034229251880 -10.2373337687313679 -3.33081818566269172 + Ar 0.156776902886395425 6.59630118110908725 8.90749062505743083 + Ar 5.57937381862174053 0.233106223140015806 1.02752287819280941 + Ar -3.64343561800208793 3.96448881012491006 25.8752124557059595 + Ar -0.248491698112870391 20.4489725648023182 -2.51220445353457666 + Ar 2.93626708600658270 0.859812213376437984 9.96743307236779508 + Ar 3.30384315693043895 -2.92421266591109408 -6.34927042371499883 + Ar -6.15490235244551265 -6.84961480075890883 -6.46204144605644260 + Ar -23.2388291761596619 -28.1213094673208666 7.13721047187827917 + Ar 4.11526291325474780 2.71564143367947342 -0.852030043744060328 + Ar 14.6194148692240713 2.80815182256426210 1.93601975975151541 + Ar 18.9667954753247869 16.5700888519293095 13.3423444868082761 + Ar -28.6124161416877705 2.84353637083477562 -9.23601973326721648 + Ar -5.97004594556101331 -16.2230172568109978 -9.22928061840017477 + Ar 10.0481077882725955 16.3854819569745231 5.12578711346205651 + Ar -7.22508507825336643 6.34615422233080650 -0.680757463730119028 + Ar -12.0138912984383506 -10.4653110276797570 -6.43434787584580103 + Ar -8.53169926903037457 12.8976589212818862 -0.890361252446473683 + Ar -25.3700692950848676 3.33119906434656077 -7.93917685683272722 + Ar 2.90163480643285920 -12.9668181360039672 -7.94907759259854707 + Ar -13.5963940986222074 11.9896580951935974 -3.55068754869933789 + Ar 13.1416029517342476 4.97143783446568488 -3.50841252726170705 + Ar -13.3295460955805254 16.0410015777677764 7.05282797577515375 + Ar -4.15068335494176122 -19.5111913798076593 21.0255971827539376 + Ar -8.42944270819351793 16.3065160593537009 -18.2887817284733885 + Ar 0.788636333898691255 9.59016836817029095 22.1772606194495872 + Ar -2.92606778628861974 -7.97408054890791007 -21.3519900334304964 + Ar -6.39959865978756426 -4.56280461803643256 2.75533571094951402 + Ar -4.04423878093174860 -14.9275965394452506 -5.58561473738824965 + Ar -27.8524912514281482 0.802052180719123098 -3.02663789713126441 + Ar -2.83966529645897792 7.11627121253196915 6.18547332762273783 + Ar -8.68327887612401739 -6.67088300493855879 -9.15815450219801264 + Ar -11.9620847111198501 -2.20956249614563038 -1.83979975374852245 + Ar 22.6848553724304907 12.2047209420099971 1.01238797839832362 + Ar 6.29501012040417507 -0.769712471349173866 -6.91454332254278281 + Ar 3.49995546789933476 -8.00704920137973453 -0.426526631939732892 + Ar 0.385154812289867643 17.8769740351009112 -17.4065226240143041 + Ar 21.2288869131365736 10.2327102035561044 -13.0872200859088803 + Ar 1.22082587001210396 5.83597435065779457 16.8450099266840283 + Ar -7.08754036219628425 6.03412971863339109 -22.3251445579668015 + Ar -0.244265849036998037E-01 17.4693605251376454 7.37116730966604194 + Ar 15.0981822679441553 9.88940516251130397 -8.49382740142986670 + Ar -6.57877688336587152 -15.0484532074656290 14.7230359830473887 + Ar -2.22666666633409394 -4.18421900331013674 -2.47007887105670587 + Ar 5.20621069851729867 -22.6565181989138011 7.39475674805799521 + Ar -8.85828800414884299 -2.47510661993999781 2.35441398531938617 + Ar 6.75202354538700167 0.430391383628436597 5.43492495261394382 + Ar 11.9263127546080856 8.13267254152258445 2.40081132956567966 + Ar -14.5507562394484040 -0.471540677239574602 -13.7058431104765983 + Ar 14.1157692422228553 -2.98968593175088149 24.6842798176059546 + Ar -3.35107336204723527 -0.681362546744063047 -7.37039916831594510 + Ar 7.79269876443546838 3.30687615091469800 -0.732378021069576002E-01 + Ar -1.13289059102623746 -17.1672835835708497 -12.9126466371968966 + Ar -9.21054349522787241 -10.4846510042527843 -8.38485797788161591 + Ar -6.47848777956778044 -3.90736653076878993 -10.6499668409808841 + Ar 0.987874979233200667 13.7363585340729077 5.07209659800543733 + Ar 8.86097814789463278 9.96103887786039799 1.09373795795780060 + Ar -6.58068766844202013 -20.4019345282015756 -7.28935608176262662 + Ar -0.448977062720621045 19.5862520159664086 11.0351198968750293 + Ar 7.36056937465398153 -2.69594281683156067 7.26081874603436361 + Ar 13.8791344546872004 12.1903465249438128 1.24889885444881155 + Ar -3.65782753722175302 19.7829061761924159 -11.8161510229542408 + Ar 1.49729450944005649 -5.39289977250827679 1.92445849672255198 + Ar 18.5861605633917577 3.00868366398259690 2.06440131010935168 + Ar 6.20730767975507014 -9.47418398815358032 5.54930507752316249 + Ar 3.65054837888884753 3.43181054126032858 -4.31160813615129435 + Ar 2.67862616463048520 2.29300605146530545 5.98502962150055051 + Ar 24.5113122275150914 4.00733170976478448 13.1412501215423774 + Ar -0.600233262008137092 3.62825631372324597 6.38411284716526772 &END COORD &TOPOLOGY &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT argon - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 100 - TIMESTEP 5. - TEMPERATURE 85.0 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-1-1/argon_muc-r.inp b/tests/Fist/regtest-1-1/argon_muc-r.inp index fdc0a24991..40618cc832 100644 --- a/tests/Fist/regtest-1-1/argon_muc-r.inp +++ b/tests/Fist/regtest-1-1/argon_muc-r.inp @@ -1,21 +1,38 @@ -#CPQA DEPENDS argon_muc.inp +&GLOBAL + PROJECT ar108-muc + RUN_TYPE md +&END GLOBAL +&EXT_RESTART + RESTART_FILE_NAME ar108-muc-1.restart +&END EXT_RESTART + +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TEMPERATURE 85.0 + TIMESTEP 5. + &END MD +&END MOTION + +#CPQA DEPENDS argon_muc.inp &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &NONBONDED - &LENNARD-JONES - atoms Ar Ar - EPSILON 119.8 - SIGMA 3.405 - RCUT 8.4 - &END LENNARD-JONES - &END NONBONDED &CHARGE ATOM Ar CHARGE 0.0 &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS Ar Ar + EPSILON 119.8 + RCUT 8.4 + SIGMA 3.405 + &END LENNARD-JONES + &END NONBONDED &END FORCEFIELD &POISSON &EWALD @@ -29,132 +46,117 @@ MULTIPLE_UNIT_CELL 1 1 2 &END CELL &COORD - Ar 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13.8791344546872004 12.1903465249438128 1.24889885444881155 + Ar -3.65782753722175302 19.7829061761924159 -11.8161510229542408 + Ar 1.49729450944005649 -5.39289977250827679 1.92445849672255198 + Ar 18.5861605633917577 3.00868366398259690 2.06440131010935168 + Ar 6.20730767975507014 -9.47418398815358032 5.54930507752316249 + Ar 3.65054837888884753 3.43181054126032858 -4.31160813615129435 + Ar 2.67862616463048520 2.29300605146530545 5.98502962150055051 + Ar 24.5113122275150914 4.00733170976478448 13.1412501215423774 + Ar -0.600233262008137092 3.62825631372324597 6.38411284716526772 &END COORD &TOPOLOGY MULTIPLE_UNIT_CELL 1 1 2 &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ar108-muc - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 100 - TIMESTEP 5. - TEMPERATURE 85.0 - &END MD -&END MOTION -&EXT_RESTART - RESTART_FILE_NAME ar108-muc-1.restart -&END diff --git a/tests/Fist/regtest-1-1/argon_muc.inp b/tests/Fist/regtest-1-1/argon_muc.inp index 4cc1b406fe..d5deb6ec3e 100644 --- a/tests/Fist/regtest-1-1/argon_muc.inp +++ b/tests/Fist/regtest-1-1/argon_muc.inp @@ -1,20 +1,33 @@ +&GLOBAL + PROJECT ar108-muc + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TEMPERATURE 85.0 + TIMESTEP 5. + &END MD +&END MOTION &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &NONBONDED - &LENNARD-JONES - atoms Ar Ar - EPSILON 119.8 - SIGMA 3.405 - RCUT 8.4 - &END LENNARD-JONES - &END NONBONDED &CHARGE ATOM Ar CHARGE 0.0 &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS Ar Ar + EPSILON 119.8 + RCUT 8.4 + SIGMA 3.405 + &END LENNARD-JONES + &END NONBONDED &END FORCEFIELD &POISSON &EWALD @@ -28,129 +41,117 @@ MULTIPLE_UNIT_CELL 1 1 2 &END CELL &COORD - Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 - Ar 1.53007304829383051 9.28528179040142554 11.1777824543317941 - Ar 11.9910225119590699 -7.48825329565798015 -9.96545306345559823 - Ar -12.6782400030290496 -3.34105872014234606 4.07471097818485806 - Ar 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-2.98968593175088149 24.6842798176059546 + Ar -3.35107336204723527 -0.681362546744063047 -7.37039916831594510 + Ar 7.79269876443546838 3.30687615091469800 -0.732378021069576002E-01 + Ar -1.13289059102623746 -17.1672835835708497 -12.9126466371968966 + Ar -9.21054349522787241 -10.4846510042527843 -8.38485797788161591 + Ar -6.47848777956778044 -3.90736653076878993 -10.6499668409808841 + Ar 0.987874979233200667 13.7363585340729077 5.07209659800543733 + Ar 8.86097814789463278 9.96103887786039799 1.09373795795780060 + Ar -6.58068766844202013 -20.4019345282015756 -7.28935608176262662 + Ar -0.448977062720621045 19.5862520159664086 11.0351198968750293 + Ar 7.36056937465398153 -2.69594281683156067 7.26081874603436361 + Ar 13.8791344546872004 12.1903465249438128 1.24889885444881155 + Ar -3.65782753722175302 19.7829061761924159 -11.8161510229542408 + Ar 1.49729450944005649 -5.39289977250827679 1.92445849672255198 + Ar 18.5861605633917577 3.00868366398259690 2.06440131010935168 + Ar 6.20730767975507014 -9.47418398815358032 5.54930507752316249 + Ar 3.65054837888884753 3.43181054126032858 -4.31160813615129435 + Ar 2.67862616463048520 2.29300605146530545 5.98502962150055051 + Ar 24.5113122275150914 4.00733170976478448 13.1412501215423774 + Ar -0.600233262008137092 3.62825631372324597 6.38411284716526772 &END COORD &TOPOLOGY MULTIPLE_UNIT_CELL 1 1 2 &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ar108-muc - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 100 - TIMESTEP 5. - TEMPERATURE 85.0 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-1-1/argon_npt.inp b/tests/Fist/regtest-1-1/argon_npt.inp index 9706b76952..82f94121ea 100644 --- a/tests/Fist/regtest-1-1/argon_npt.inp +++ b/tests/Fist/regtest-1-1/argon_npt.inp @@ -1,19 +1,47 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT argon_npt + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NPT_I + STEPS 100 + TEMPERATURE 85.0 + TIMESTEP 5. + &BAROSTAT + PRESSURE 0. + TIMECON 1000 + &END BAROSTAT + &THERMOSTAT + &NOSE + LENGTH 1 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD - &NONBONDED - &LENNARD-JONES - atoms Ar Ar - EPSILON 119.8 - SIGMA 3.405 - RCUT 8.4 - &END LENNARD-JONES - &END NONBONDED &CHARGE ATOM Ar CHARGE 0.0 &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS Ar Ar + EPSILON 119.8 + RCUT 8.4 + SIGMA 3.405 + &END LENNARD-JONES + &END NONBONDED &END FORCEFIELD &POISSON &EWALD @@ -26,142 +54,116 @@ ABC 17.1580 17.158 17.158 &END CELL &COORD - Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 - Ar 1.53007304829383051 9.28528179040142554 11.1777824543317941 - Ar 11.9910225119590699 -7.48825329565798015 -9.96545306345559823 - Ar -12.6782400030290496 -3.34105872014234606 4.07471097818485806 - Ar -1.77046254278594462 -0.232459464264201887 13.2012946017273016 - Ar 8.01761371186688443 -2.57249587730733298 -4.12720554747711432 - Ar 8.57849517232300052 4.01396664624232002 5.57368821983998419 - Ar -3.89200679277030925 -10.2930917801117356 -6.98640232289045482 - Ar -3.35457160564444568 -16.1119619276890056 16.1358515626317427 - Ar 9.78957155103081966 -16.2628264194939263 -5.69790857071688350 - Ar 0.505143495414835719 -4.22978415759568183 12.4854171634357307 - Ar 15.5632243939617503 -7.98048905093276240 2.20994708545912832 - Ar -5.40741643995084953 -2.64764457113743079 -0.681485212640798199 - Ar -0.983719068448489081E-01 -1.73674004862212694 -7.11915545117132265 - Ar 7.52655781331927187 -5.52969969672439632 -12.8886150439489313 - Ar -5.45655410995716128 0.564445754429787061 2.03902510096247536 - Ar -11.8590998267164665 3.40407446386207724 3.72687933934436399 - Ar 16.7175362589401821 -7.47132377347522780 -1.02274476672697889 - Ar -20.4572129717055340 -5.73700807719791683 4.81845086375497811 - Ar 14.8485522289272627 -1.41608633045414667 -16.0839111490847451 - Ar 8.04379470511429595 -8.14033814842439263 -4.75543123809189261 - Ar 12.2738439612049568 -1.70589834674486429 12.9622486199573572 - Ar -0.421851806372696092 -11.1177490353157999 20.4545363332536283 - Ar 2.28194341698637571 5.92083917539752136 -11.1732449877738436 - Ar -13.9648466918215064 8.77923885764231926 8.07373370482465091 - Ar -10.3147439499058429 6.38529561240966004 -15.3411964215061527 - Ar -2.71899964647918457 -21.4890074469143855 10.8678096818980006 - Ar -17.7923879123397271 -10.7840901151121251 -4.83954996524571968 - Ar 5.23494138507746420 -6.79222906792632841 -6.07187690814296133 - Ar 3.52448750638480446 -10.1225951872349782 2.96829048662758721 - Ar -16.1586602901979361 -5.18274316385346445 8.57072694078649455 - Ar -5.80982824422251287 4.32640193501643733 2.55599101868223322 - Ar 6.29160109084684382 27.5741337288405717 15.0246410590392632 - Ar -3.18741711710350684 23.2996469099840624 -16.8034854143018748 - Ar -4.20225755039435622 9.36037725943080190 16.5891306154890081 - Ar -7.64392908749747946 -9.52432384411045341 -29.8228731471089645 - Ar 0.545352525792712428 13.9240554617015260 -0.383786780333776500 - Ar -5.27432886808646906 -5.53813781787395865 -20.3014703747109415 - Ar 22.9921850152838871 6.78619371666398941 -1.98289905290632484 - Ar 19.7720034229251880 -10.2373337687313679 -3.33081818566269172 - Ar 0.156776902886395425 6.59630118110908725 8.90749062505743083 - Ar 5.57937381862174053 0.233106223140015806 1.02752287819280941 - Ar -3.64343561800208793 3.96448881012491006 25.8752124557059595 - Ar -0.248491698112870391 20.4489725648023182 -2.51220445353457666 - Ar 2.93626708600658270 0.859812213376437984 9.96743307236779508 - Ar 3.30384315693043895 -2.92421266591109408 -6.34927042371499883 - Ar -6.15490235244551265 -6.84961480075890883 -6.46204144605644260 - Ar -23.2388291761596619 -28.1213094673208666 7.13721047187827917 - Ar 4.11526291325474780 2.71564143367947342 -0.852030043744060328 - Ar 14.6194148692240713 2.80815182256426210 1.93601975975151541 - Ar 18.9667954753247869 16.5700888519293095 13.3423444868082761 - Ar -28.6124161416877705 2.84353637083477562 -9.23601973326721648 - Ar -5.97004594556101331 -16.2230172568109978 -9.22928061840017477 - Ar 10.0481077882725955 16.3854819569745231 5.12578711346205651 - Ar -7.22508507825336643 6.34615422233080650 -0.680757463730119028 - Ar -12.0138912984383506 -10.4653110276797570 -6.43434787584580103 - Ar -8.53169926903037457 12.8976589212818862 -0.890361252446473683 - Ar -25.3700692950848676 3.33119906434656077 -7.93917685683272722 - Ar 2.90163480643285920 -12.9668181360039672 -7.94907759259854707 - Ar -13.5963940986222074 11.9896580951935974 -3.55068754869933789 - Ar 13.1416029517342476 4.97143783446568488 -3.50841252726170705 - Ar -13.3295460955805254 16.0410015777677764 7.05282797577515375 - Ar -4.15068335494176122 -19.5111913798076593 21.0255971827539376 - Ar -8.42944270819351793 16.3065160593537009 -18.2887817284733885 - Ar 0.788636333898691255 9.59016836817029095 22.1772606194495872 - Ar -2.92606778628861974 -7.97408054890791007 -21.3519900334304964 - Ar -6.39959865978756426 -4.56280461803643256 2.75533571094951402 - Ar -4.04423878093174860 -14.9275965394452506 -5.58561473738824965 - Ar -27.8524912514281482 0.802052180719123098 -3.02663789713126441 - Ar -2.83966529645897792 7.11627121253196915 6.18547332762273783 - Ar -8.68327887612401739 -6.67088300493855879 -9.15815450219801264 - Ar -11.9620847111198501 -2.20956249614563038 -1.83979975374852245 - Ar 22.6848553724304907 12.2047209420099971 1.01238797839832362 - Ar 6.29501012040417507 -0.769712471349173866 -6.91454332254278281 - Ar 3.49995546789933476 -8.00704920137973453 -0.426526631939732892 - Ar 0.385154812289867643 17.8769740351009112 -17.4065226240143041 - Ar 21.2288869131365736 10.2327102035561044 -13.0872200859088803 - Ar 1.22082587001210396 5.83597435065779457 16.8450099266840283 - Ar -7.08754036219628425 6.03412971863339109 -22.3251445579668015 - Ar -0.244265849036998037E-01 17.4693605251376454 7.37116730966604194 - Ar 15.0981822679441553 9.88940516251130397 -8.49382740142986670 - Ar -6.57877688336587152 -15.0484532074656290 14.7230359830473887 - Ar -2.22666666633409394 -4.18421900331013674 -2.47007887105670587 - Ar 5.20621069851729867 -22.6565181989138011 7.39475674805799521 - Ar -8.85828800414884299 -2.47510661993999781 2.35441398531938617 - Ar 6.75202354538700167 0.430391383628436597 5.43492495261394382 - Ar 11.9263127546080856 8.13267254152258445 2.40081132956567966 - Ar -14.5507562394484040 -0.471540677239574602 -13.7058431104765983 - Ar 14.1157692422228553 -2.98968593175088149 24.6842798176059546 - Ar -3.35107336204723527 -0.681362546744063047 -7.37039916831594510 - Ar 7.79269876443546838 3.30687615091469800 -0.732378021069576002E-01 - Ar -1.13289059102623746 -17.1672835835708497 -12.9126466371968966 - Ar -9.21054349522787241 -10.4846510042527843 -8.38485797788161591 - Ar -6.47848777956778044 -3.90736653076878993 -10.6499668409808841 - Ar 0.987874979233200667 13.7363585340729077 5.07209659800543733 - Ar 8.86097814789463278 9.96103887786039799 1.09373795795780060 - Ar -6.58068766844202013 -20.4019345282015756 -7.28935608176262662 - Ar -0.448977062720621045 19.5862520159664086 11.0351198968750293 - Ar 7.36056937465398153 -2.69594281683156067 7.26081874603436361 - Ar 13.8791344546872004 12.1903465249438128 1.24889885444881155 - Ar -3.65782753722175302 19.7829061761924159 -11.8161510229542408 - Ar 1.49729450944005649 -5.39289977250827679 1.92445849672255198 - Ar 18.5861605633917577 3.00868366398259690 2.06440131010935168 - Ar 6.20730767975507014 -9.47418398815358032 5.54930507752316249 - Ar 3.65054837888884753 3.43181054126032858 -4.31160813615129435 - Ar 2.67862616463048520 2.29300605146530545 5.98502962150055051 - Ar 24.5113122275150914 4.00733170976478448 13.1412501215423774 - Ar -0.600233262008137092 3.62825631372324597 6.38411284716526772 + Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 + Ar 1.53007304829383051 9.28528179040142554 11.1777824543317941 + Ar 11.9910225119590699 -7.48825329565798015 -9.96545306345559823 + Ar -12.6782400030290496 -3.34105872014234606 4.07471097818485806 + Ar -1.77046254278594462 -0.232459464264201887 13.2012946017273016 + Ar 8.01761371186688443 -2.57249587730733298 -4.12720554747711432 + Ar 8.57849517232300052 4.01396664624232002 5.57368821983998419 + Ar -3.89200679277030925 -10.2930917801117356 -6.98640232289045482 + Ar -3.35457160564444568 -16.1119619276890056 16.1358515626317427 + Ar 9.78957155103081966 -16.2628264194939263 -5.69790857071688350 + Ar 0.505143495414835719 -4.22978415759568183 12.4854171634357307 + Ar 15.5632243939617503 -7.98048905093276240 2.20994708545912832 + Ar -5.40741643995084953 -2.64764457113743079 -0.681485212640798199 + Ar -0.983719068448489081E-01 -1.73674004862212694 -7.11915545117132265 + Ar 7.52655781331927187 -5.52969969672439632 -12.8886150439489313 + Ar -5.45655410995716128 0.564445754429787061 2.03902510096247536 + Ar -11.8590998267164665 3.40407446386207724 3.72687933934436399 + Ar 16.7175362589401821 -7.47132377347522780 -1.02274476672697889 + Ar -20.4572129717055340 -5.73700807719791683 4.81845086375497811 + Ar 14.8485522289272627 -1.41608633045414667 -16.0839111490847451 + Ar 8.04379470511429595 -8.14033814842439263 -4.75543123809189261 + Ar 12.2738439612049568 -1.70589834674486429 12.9622486199573572 + Ar -0.421851806372696092 -11.1177490353157999 20.4545363332536283 + Ar 2.28194341698637571 5.92083917539752136 -11.1732449877738436 + Ar -13.9648466918215064 8.77923885764231926 8.07373370482465091 + Ar -10.3147439499058429 6.38529561240966004 -15.3411964215061527 + Ar -2.71899964647918457 -21.4890074469143855 10.8678096818980006 + Ar -17.7923879123397271 -10.7840901151121251 -4.83954996524571968 + Ar 5.23494138507746420 -6.79222906792632841 -6.07187690814296133 + Ar 3.52448750638480446 -10.1225951872349782 2.96829048662758721 + Ar -16.1586602901979361 -5.18274316385346445 8.57072694078649455 + Ar 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Ar -13.3295460955805254 16.0410015777677764 7.05282797577515375 + Ar -4.15068335494176122 -19.5111913798076593 21.0255971827539376 + Ar -8.42944270819351793 16.3065160593537009 -18.2887817284733885 + Ar 0.788636333898691255 9.59016836817029095 22.1772606194495872 + Ar -2.92606778628861974 -7.97408054890791007 -21.3519900334304964 + Ar -6.39959865978756426 -4.56280461803643256 2.75533571094951402 + Ar -4.04423878093174860 -14.9275965394452506 -5.58561473738824965 + Ar -27.8524912514281482 0.802052180719123098 -3.02663789713126441 + Ar -2.83966529645897792 7.11627121253196915 6.18547332762273783 + Ar -8.68327887612401739 -6.67088300493855879 -9.15815450219801264 + Ar -11.9620847111198501 -2.20956249614563038 -1.83979975374852245 + Ar 22.6848553724304907 12.2047209420099971 1.01238797839832362 + Ar 6.29501012040417507 -0.769712471349173866 -6.91454332254278281 + Ar 3.49995546789933476 -8.00704920137973453 -0.426526631939732892 + Ar 0.385154812289867643 17.8769740351009112 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3.30687615091469800 -0.732378021069576002E-01 + Ar -1.13289059102623746 -17.1672835835708497 -12.9126466371968966 + Ar -9.21054349522787241 -10.4846510042527843 -8.38485797788161591 + Ar -6.47848777956778044 -3.90736653076878993 -10.6499668409808841 + Ar 0.987874979233200667 13.7363585340729077 5.07209659800543733 + Ar 8.86097814789463278 9.96103887786039799 1.09373795795780060 + Ar -6.58068766844202013 -20.4019345282015756 -7.28935608176262662 + Ar -0.448977062720621045 19.5862520159664086 11.0351198968750293 + Ar 7.36056937465398153 -2.69594281683156067 7.26081874603436361 + Ar 13.8791344546872004 12.1903465249438128 1.24889885444881155 + Ar -3.65782753722175302 19.7829061761924159 -11.8161510229542408 + Ar 1.49729450944005649 -5.39289977250827679 1.92445849672255198 + Ar 18.5861605633917577 3.00868366398259690 2.06440131010935168 + Ar 6.20730767975507014 -9.47418398815358032 5.54930507752316249 + Ar 3.65054837888884753 3.43181054126032858 -4.31160813615129435 + Ar 2.67862616463048520 2.29300605146530545 5.98502962150055051 + Ar 24.5113122275150914 4.00733170976478448 13.1412501215423774 + Ar -0.600233262008137092 3.62825631372324597 6.38411284716526772 &END COORD &TOPOLOGY &END TOPOLOGY &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PROJECT argon_npt - PRINT_LEVEL LOW - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NPT_I - STEPS 100 - TIMESTEP 5. - TEMPERATURE 85.0 - &BAROSTAT - PRESSURE 0. - TIMECON 1000 - &END BAROSTAT - &THERMOSTAT - &NOSE - LENGTH 1 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &END MD -&END MOTION diff --git a/tests/Fist/regtest-1-1/argon_wildcard.inp b/tests/Fist/regtest-1-1/argon_wildcard.inp index 224b2acffd..703f8374ad 100644 --- a/tests/Fist/regtest-1-1/argon_wildcard.inp +++ b/tests/Fist/regtest-1-1/argon_wildcard.inp @@ -1,19 +1,33 @@ +&GLOBAL + PROJECT argon_wildcard + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 85.0 + TIMESTEP 5. + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &NONBONDED - &LENNARD-JONES - atoms * * - EPSILON 119.8 - SIGMA 3.405 - RCUT 8.4 - &END LENNARD-JONES - &END NONBONDED &CHARGE ATOM Ar CHARGE 0.0 &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS * * + EPSILON 119.8 + RCUT 8.4 + SIGMA 3.405 + &END LENNARD-JONES + &END NONBONDED &END FORCEFIELD &POISSON &EWALD @@ -26,128 +40,116 @@ ABC 17.1580 17.158 17.158 &END CELL &COORD - Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 - Ar 1.53007304829383051 9.28528179040142554 11.1777824543317941 - Ar 11.9910225119590699 -7.48825329565798015 -9.96545306345559823 - Ar -12.6782400030290496 -3.34105872014234606 4.07471097818485806 - Ar -1.77046254278594462 -0.232459464264201887 13.2012946017273016 - Ar 8.01761371186688443 -2.57249587730733298 -4.12720554747711432 - Ar 8.57849517232300052 4.01396664624232002 5.57368821983998419 - Ar -3.89200679277030925 -10.2930917801117356 -6.98640232289045482 - Ar -3.35457160564444568 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-16.8034854143018748 + Ar -4.20225755039435622 9.36037725943080190 16.5891306154890081 + Ar -7.64392908749747946 -9.52432384411045341 -29.8228731471089645 + Ar 0.545352525792712428 13.9240554617015260 -0.383786780333776500 + Ar -5.27432886808646906 -5.53813781787395865 -20.3014703747109415 + Ar 22.9921850152838871 6.78619371666398941 -1.98289905290632484 + Ar 19.7720034229251880 -10.2373337687313679 -3.33081818566269172 + Ar 0.156776902886395425 6.59630118110908725 8.90749062505743083 + Ar 5.57937381862174053 0.233106223140015806 1.02752287819280941 + Ar -3.64343561800208793 3.96448881012491006 25.8752124557059595 + Ar -0.248491698112870391 20.4489725648023182 -2.51220445353457666 + Ar 2.93626708600658270 0.859812213376437984 9.96743307236779508 + Ar 3.30384315693043895 -2.92421266591109408 -6.34927042371499883 + Ar -6.15490235244551265 -6.84961480075890883 -6.46204144605644260 + Ar -23.2388291761596619 -28.1213094673208666 7.13721047187827917 + Ar 4.11526291325474780 2.71564143367947342 -0.852030043744060328 + Ar 14.6194148692240713 2.80815182256426210 1.93601975975151541 + Ar 18.9667954753247869 16.5700888519293095 13.3423444868082761 + Ar -28.6124161416877705 2.84353637083477562 -9.23601973326721648 + Ar -5.97004594556101331 -16.2230172568109978 -9.22928061840017477 + Ar 10.0481077882725955 16.3854819569745231 5.12578711346205651 + Ar -7.22508507825336643 6.34615422233080650 -0.680757463730119028 + Ar -12.0138912984383506 -10.4653110276797570 -6.43434787584580103 + Ar -8.53169926903037457 12.8976589212818862 -0.890361252446473683 + Ar -25.3700692950848676 3.33119906434656077 -7.93917685683272722 + Ar 2.90163480643285920 -12.9668181360039672 -7.94907759259854707 + Ar -13.5963940986222074 11.9896580951935974 -3.55068754869933789 + Ar 13.1416029517342476 4.97143783446568488 -3.50841252726170705 + Ar -13.3295460955805254 16.0410015777677764 7.05282797577515375 + Ar -4.15068335494176122 -19.5111913798076593 21.0255971827539376 + Ar -8.42944270819351793 16.3065160593537009 -18.2887817284733885 + Ar 0.788636333898691255 9.59016836817029095 22.1772606194495872 + Ar -2.92606778628861974 -7.97408054890791007 -21.3519900334304964 + Ar -6.39959865978756426 -4.56280461803643256 2.75533571094951402 + Ar -4.04423878093174860 -14.9275965394452506 -5.58561473738824965 + Ar -27.8524912514281482 0.802052180719123098 -3.02663789713126441 + Ar -2.83966529645897792 7.11627121253196915 6.18547332762273783 + Ar -8.68327887612401739 -6.67088300493855879 -9.15815450219801264 + Ar -11.9620847111198501 -2.20956249614563038 -1.83979975374852245 + Ar 22.6848553724304907 12.2047209420099971 1.01238797839832362 + Ar 6.29501012040417507 -0.769712471349173866 -6.91454332254278281 + Ar 3.49995546789933476 -8.00704920137973453 -0.426526631939732892 + Ar 0.385154812289867643 17.8769740351009112 -17.4065226240143041 + Ar 21.2288869131365736 10.2327102035561044 -13.0872200859088803 + Ar 1.22082587001210396 5.83597435065779457 16.8450099266840283 + Ar -7.08754036219628425 6.03412971863339109 -22.3251445579668015 + Ar -0.244265849036998037E-01 17.4693605251376454 7.37116730966604194 + Ar 15.0981822679441553 9.88940516251130397 -8.49382740142986670 + Ar -6.57877688336587152 -15.0484532074656290 14.7230359830473887 + Ar -2.22666666633409394 -4.18421900331013674 -2.47007887105670587 + Ar 5.20621069851729867 -22.6565181989138011 7.39475674805799521 + Ar -8.85828800414884299 -2.47510661993999781 2.35441398531938617 + Ar 6.75202354538700167 0.430391383628436597 5.43492495261394382 + Ar 11.9263127546080856 8.13267254152258445 2.40081132956567966 + Ar -14.5507562394484040 -0.471540677239574602 -13.7058431104765983 + Ar 14.1157692422228553 -2.98968593175088149 24.6842798176059546 + Ar -3.35107336204723527 -0.681362546744063047 -7.37039916831594510 + Ar 7.79269876443546838 3.30687615091469800 -0.732378021069576002E-01 + Ar -1.13289059102623746 -17.1672835835708497 -12.9126466371968966 + Ar -9.21054349522787241 -10.4846510042527843 -8.38485797788161591 + Ar -6.47848777956778044 -3.90736653076878993 -10.6499668409808841 + Ar 0.987874979233200667 13.7363585340729077 5.07209659800543733 + Ar 8.86097814789463278 9.96103887786039799 1.09373795795780060 + Ar -6.58068766844202013 -20.4019345282015756 -7.28935608176262662 + Ar -0.448977062720621045 19.5862520159664086 11.0351198968750293 + Ar 7.36056937465398153 -2.69594281683156067 7.26081874603436361 + Ar 13.8791344546872004 12.1903465249438128 1.24889885444881155 + Ar -3.65782753722175302 19.7829061761924159 -11.8161510229542408 + Ar 1.49729450944005649 -5.39289977250827679 1.92445849672255198 + Ar 18.5861605633917577 3.00868366398259690 2.06440131010935168 + Ar 6.20730767975507014 -9.47418398815358032 5.54930507752316249 + Ar 3.65054837888884753 3.43181054126032858 -4.31160813615129435 + Ar 2.67862616463048520 2.29300605146530545 5.98502962150055051 + Ar 24.5113122275150914 4.00733170976478448 13.1412501215423774 + Ar -0.600233262008137092 3.62825631372324597 6.38411284716526772 &END COORD &TOPOLOGY &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT argon_wildcard - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 5. - TEMPERATURE 85.0 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-1-1/gmax.inp b/tests/Fist/regtest-1-1/gmax.inp index c33178124f..f867e3ce61 100644 --- a/tests/Fist/regtest-1-1/gmax.inp +++ b/tests/Fist/regtest-1-1/gmax.inp @@ -1,3 +1,23 @@ +&GLOBAL + PROJECT gmax + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &HBONDS + ATOM_TYPE O + TARGETS 2.2 + &END HBONDS + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 3 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD Fist &MM @@ -22,29 +42,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA 0.35 + EWALD_TYPE spme # test 3 numbers GMAX 8 12 12 &END EWALD @@ -55,120 +75,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT gmax - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &HBONDS - ATOM_TYPE O - TARGETS 2.2 - &END - &END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 3 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-1-1/pot_bend.inp b/tests/Fist/regtest-1-1/pot_bend.inp index 47fca56c9b..0e6774f6eb 100644 --- a/tests/Fist/regtest-1-1/pot_bend.inp +++ b/tests/Fist/regtest-1-1/pot_bend.inp @@ -1,14 +1,28 @@ +&GLOBAL + PROJECT pot_bend + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/pot_bend.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/pot_bend.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -20,20 +34,8 @@ &END CELL &TOPOLOGY CHARGE_O - COORD_FILE_NAME ../sample_pdb/butane.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/butane.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT pot_bend - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 1 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-1-1/pot_bond.inp b/tests/Fist/regtest-1-1/pot_bond.inp index 02991fd014..205638e02b 100644 --- a/tests/Fist/regtest-1-1/pot_bond.inp +++ b/tests/Fist/regtest-1-1/pot_bond.inp @@ -1,14 +1,28 @@ +&GLOBAL + PROJECT pot_bond + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/pot_bond.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/pot_bond.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -20,20 +34,8 @@ &END CELL &TOPOLOGY CHARGE_O - COORD_FILE_NAME ../sample_pdb/butane.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/butane.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT pot_bond - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 1 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-1-1/pot_input.inp b/tests/Fist/regtest-1-1/pot_input.inp index b34d21a8ab..28843a7300 100644 --- a/tests/Fist/regtest-1-1/pot_input.inp +++ b/tests/Fist/regtest-1-1/pot_input.inp @@ -1,255 +1,269 @@ +&GLOBAL + PROJECT pot_input + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD -##################################################### - &BOND - #CTL2 HAL2 309.00 1.111 - ATOMS CTL2 HAL2 - KIND CHARMM - K [kcalmol*angstrom^-2] 309.0 - R0 [angstrom] 1.111 - &END BOND - &BOND - #CTL3 HAL3 322.00 1.111 - ATOMS CTL3 HAL3 - KIND CHARMM - K [kcalmol*angstrom^-2] 322.0 - R0 [angstrom] 1.111 - &END BOND - &BOND - #CTL2 CTL2 222.500 1.530 - ATOMS CTL2 CTL2 - KIND CHARMM - K [kcalmol*angstrom^-2] 222.5 - R0 [angstrom] 1.530 - &END BOND - &BOND - #CTL2 CTL3 222.500 1.528 - ATOMS CTL2 CTL3 - KIND CHARMM - K [kcalmol*angstrom^-2] 222.5 - R0 [angstrom] 1.528 - &END BOND -##################################################### + ##################################################### &BEND #HAL2 CTL2 HAL2 35.500 109.00 - ATOMS HAL2 CTL2 HAL2 - K [kcalmol*rad^-2] 35.500 - THETA0 [deg] 109.00 + ATOMS HAL2 CTL2 HAL2 + K [kcalmol*rad^-2] 35.500 + THETA0 [deg] 109.00 &END BEND &BEND #HAL3 CTL3 HAL3 35.500 108.40 - ATOMS HAL3 CTL3 HAL3 - K [kcalmol*rad^-2] 35.500 - THETA0 [deg] 108.40 + ATOMS HAL3 CTL3 HAL3 + K [kcalmol*rad^-2] 35.500 + THETA0 [deg] 108.40 &END BEND &BEND #HAL2 CTL2 CTL3 34.600 110.10 - ATOMS HAL2 CTL2 CTL3 - K [kcalmol*rad^-2] 34.600 - THETA0 [deg] 110.10 + ATOMS HAL2 CTL2 CTL3 + K [kcalmol*rad^-2] 34.600 + THETA0 [deg] 110.10 &END BEND &BEND #CTL2 CTL2 CTL3 58.000 115.00 - ATOMS CTL2 CTL2 CTL3 - K [kcalmol*rad^-2] 58.000 - THETA0 [deg] 115.00 + ATOMS CTL2 CTL2 CTL3 + K [kcalmol*rad^-2] 58.000 + THETA0 [deg] 115.00 &END BEND &BEND #HAL3 CTL3 CTL2 34.600 110.10 - ATOMS HAL3 CTL3 CTL2 - K [kcalmol*rad^-2] 34.600 - THETA0 [deg] 110.10 + ATOMS HAL3 CTL3 CTL2 + K [kcalmol*rad^-2] 34.600 + THETA0 [deg] 110.10 &END BEND &BEND #HAL2 CTL2 CTL2 26.500 110.10 - ATOMS HAL2 CTL2 CTL2 - K [kcalmol*rad^-2] 26.500 - THETA0 [deg] 110.10 + ATOMS HAL2 CTL2 CTL2 + K [kcalmol*rad^-2] 26.500 + THETA0 [deg] 110.10 &END BEND -##################################################### + ##################################################### + &BOND + #CTL2 HAL2 309.00 1.111 + ATOMS CTL2 HAL2 + K [kcalmol*angstrom^-2] 309.0 + KIND CHARMM + R0 [angstrom] 1.111 + &END BOND + &BOND + #CTL3 HAL3 322.00 1.111 + ATOMS CTL3 HAL3 + K [kcalmol*angstrom^-2] 322.0 + KIND CHARMM + R0 [angstrom] 1.111 + &END BOND + &BOND + #CTL2 CTL2 222.500 1.530 + ATOMS CTL2 CTL2 + K [kcalmol*angstrom^-2] 222.5 + KIND CHARMM + R0 [angstrom] 1.530 + &END BOND + &BOND + #CTL2 CTL3 222.500 1.528 + ATOMS CTL2 CTL3 + K [kcalmol*angstrom^-2] 222.5 + KIND CHARMM + R0 [angstrom] 1.528 + &END BOND + ##################################################### + &NONBONDED + &LENNARD-JONES + ATOMS HAL2 HAL2 + EPSILON 0.0 + RCUT 9.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS HAL2 HAL3 + EPSILON 0.0 + RCUT 9.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS HAL2 CTL2 + EPSILON 0.0 + RCUT 9.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS HAL2 CTL3 + EPSILON 0.0 + RCUT 9.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS HAL3 HAL3 + EPSILON 0.0 + RCUT 9.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS HAL3 CTL2 + EPSILON 0.0 + RCUT 9.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS HAL3 CTL3 + EPSILON 0.0 + RCUT 9.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS CTL2 CTL2 + EPSILON 0.0 + RCUT 9.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS CTL2 CTL3 + EPSILON 0.0 + RCUT 9.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS CTL3 CTL3 + EPSILON 0.0 + RCUT 9.0 + SIGMA 1.0 + &END LENNARD-JONES + &END NONBONDED + ##################################################### + &NONBONDED14 + &LENNARD-JONES + ATOMS HAL2 HAL2 + EPSILON 0.0 + RCUT 9.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS HAL2 HAL3 + EPSILON 0.0 + RCUT 9.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS HAL2 CTL2 + EPSILON 0.0 + RCUT 9.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS HAL2 CTL3 + EPSILON 0.0 + RCUT 9.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS HAL3 HAL3 + EPSILON 0.0 + RCUT 9.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS HAL3 CTL2 + EPSILON 0.0 + RCUT 9.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS HAL3 CTL3 + EPSILON 0.0 + RCUT 9.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS CTL2 CTL2 + EPSILON 0.0 + RCUT 9.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS CTL2 CTL3 + EPSILON 0.0 + RCUT 9.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS CTL3 CTL3 + EPSILON 0.0 + RCUT 9.0 + SIGMA 1.0 + &END LENNARD-JONES + &END NONBONDED14 + ##################################################### &TORSION #CTL3 CTL2 CTL2 CTL3 0.10 2 180.00 - ATOMS CTL3 CTL2 CTL2 CTL3 - K [kcalmol] 0.10 - PHI0 [deg] 180.00 - M 2 + ATOMS CTL3 CTL2 CTL2 CTL3 + K [kcalmol] 0.10 + M 2 + PHI0 [deg] 180.00 &END TORSION &TORSION #CTL3 CTL2 CTL2 CTL3 0.15 4 0.00 - ATOMS CTL3 CTL2 CTL2 CTL3 - K [kcalmol] 0.15 - PHI0 [deg] 0.00 - M 4 + ATOMS CTL3 CTL2 CTL2 CTL3 + K [kcalmol] 0.15 + M 4 + PHI0 [deg] 0.00 &END TORSION &TORSION #CTL3 CTL2 CTL2 CTL3 0.10 6 180.00 - ATOMS CTL3 CTL2 CTL2 CTL3 - K [kcalmol] 0.10 - PHI0 [deg] 180.00 - M 6 + ATOMS CTL3 CTL2 CTL2 CTL3 + K [kcalmol] 0.10 + M 6 + PHI0 [deg] 180.00 &END TORSION &TORSION #HAL2 CTL2 CTL3 HAL3 0.1600 3 0.00 - ATOMS HAL2 CTL2 CTL3 HAL3 - K [kcalmol] 0.16 - PHI0 [deg] 0.00 - M 3 + ATOMS HAL2 CTL2 CTL3 HAL3 + K [kcalmol] 0.16 + M 3 + PHI0 [deg] 0.00 &END TORSION &TORSION #CTL2 CTL2 CTL3 HAL3 0.1600 3 0.00 - ATOMS CTL2 CTL2 CTL3 HAL3 - K [kcalmol] 0.16 - PHI0 [deg] 0.00 - M 3 + ATOMS CTL2 CTL2 CTL3 HAL3 + K [kcalmol] 0.16 + M 3 + PHI0 [deg] 0.00 &END TORSION &TORSION #CTL3 CTL2 CTL2 HAL2 0.1900 3 0.00 - ATOMS CTL3 CTL2 CTL2 HAL2 - K [kcalmol] 0.19 - PHI0 [deg] 0.00 - M 3 + ATOMS CTL3 CTL2 CTL2 HAL2 + K [kcalmol] 0.19 + M 3 + PHI0 [deg] 0.00 &END TORSION &TORSION #HAL2 CTL2 CTL2 HAL2 0.1900 3 0.00 - ATOMS HAL2 CTL2 CTL2 HAL2 - K [kcalmol] 0.19 - PHI0 [deg] 0.00 - M 3 + ATOMS HAL2 CTL2 CTL2 HAL2 + K [kcalmol] 0.19 + M 3 + PHI0 [deg] 0.00 &END TORSION -##################################################### - &NONBONDED14 - &LENNARD-JONES - ATOMS HAL2 HAL2 - EPSILON 0.0 - SIGMA 1.0 - RCUT 9.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS HAL2 HAL3 - EPSILON 0.0 - SIGMA 1.0 - RCUT 9.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS HAL2 CTL2 - EPSILON 0.0 - SIGMA 1.0 - RCUT 9.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS HAL2 CTL3 - EPSILON 0.0 - SIGMA 1.0 - RCUT 9.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS HAL3 HAL3 - EPSILON 0.0 - SIGMA 1.0 - RCUT 9.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS HAL3 CTL2 - EPSILON 0.0 - SIGMA 1.0 - RCUT 9.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS HAL3 CTL3 - EPSILON 0.0 - SIGMA 1.0 - RCUT 9.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS CTL2 CTL2 - EPSILON 0.0 - SIGMA 1.0 - RCUT 9.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS CTL2 CTL3 - EPSILON 0.0 - SIGMA 1.0 - RCUT 9.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS CTL3 CTL3 - EPSILON 0.0 - SIGMA 1.0 - RCUT 9.0 - &END LENNARD-JONES - &END NONBONDED14 -##################################################### - &NONBONDED - &LENNARD-JONES - ATOMS HAL2 HAL2 - EPSILON 0.0 - SIGMA 1.0 - RCUT 9.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS HAL2 HAL3 - EPSILON 0.0 - SIGMA 1.0 - RCUT 9.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS HAL2 CTL2 - EPSILON 0.0 - SIGMA 1.0 - RCUT 9.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS HAL2 CTL3 - EPSILON 0.0 - SIGMA 1.0 - RCUT 9.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS HAL3 HAL3 - EPSILON 0.0 - SIGMA 1.0 - RCUT 9.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS HAL3 CTL2 - EPSILON 0.0 - SIGMA 1.0 - RCUT 9.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS HAL3 CTL3 - EPSILON 0.0 - SIGMA 1.0 - RCUT 9.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS CTL2 CTL2 - EPSILON 0.0 - SIGMA 1.0 - RCUT 9.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS CTL2 CTL3 - EPSILON 0.0 - SIGMA 1.0 - RCUT 9.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS CTL3 CTL3 - EPSILON 0.0 - SIGMA 1.0 - RCUT 9.0 - &END LENNARD-JONES - &END NONBONDED -##################################################### + ##################################################### &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -261,20 +275,8 @@ &END CELL &TOPOLOGY CHARGE_B - COORD_FILE_NAME ../sample_pdb/butane.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/butane.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT pot_input - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 1 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-1-1/pot_onfo.inp b/tests/Fist/regtest-1-1/pot_onfo.inp index d4b6357cca..a0d8141f2e 100644 --- a/tests/Fist/regtest-1-1/pot_onfo.inp +++ b/tests/Fist/regtest-1-1/pot_onfo.inp @@ -1,14 +1,28 @@ +&GLOBAL + PROJECT pot_onfo + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/pot_onfo.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/pot_onfo.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -20,20 +34,8 @@ &END CELL &TOPOLOGY CHARGE_O - COORD_FILE_NAME ../sample_pdb/butane.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/butane.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT pot_onfo - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 1 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-1-1/pot_onfo_elec.inp b/tests/Fist/regtest-1-1/pot_onfo_elec.inp index a43712f5ae..db2c9c0286 100644 --- a/tests/Fist/regtest-1-1/pot_onfo_elec.inp +++ b/tests/Fist/regtest-1-1/pot_onfo_elec.inp @@ -1,15 +1,29 @@ +&GLOBAL + PROJECT pot_onfo_elec + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/pot_onfo.pot - parmtype CHM - ei_scale14 1.0 + EI_SCALE14 1.0 + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/pot_onfo.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -21,20 +35,8 @@ &END CELL &TOPOLOGY CHARGE_O - COORD_FILE_NAME ../sample_pdb/butane.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/butane.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT pot_onfo_elec - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 1 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-1-1/pot_tor.inp b/tests/Fist/regtest-1-1/pot_tor.inp index ccbb116180..ed7ad20d5a 100644 --- a/tests/Fist/regtest-1-1/pot_tor.inp +++ b/tests/Fist/regtest-1-1/pot_tor.inp @@ -1,14 +1,28 @@ +&GLOBAL + PROJECT pot_tor + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/pot_tor.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/pot_tor.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -20,20 +34,8 @@ &END CELL &TOPOLOGY CHARGE_O - COORD_FILE_NAME ../sample_pdb/butane.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/butane.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT pot_tor - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 1 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-1-1/pot_ub.inp b/tests/Fist/regtest-1-1/pot_ub.inp index f19c02424e..74a31bc673 100644 --- a/tests/Fist/regtest-1-1/pot_ub.inp +++ b/tests/Fist/regtest-1-1/pot_ub.inp @@ -1,14 +1,28 @@ +&GLOBAL + PROJECT pot_ub + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/pot_ub.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/pot_ub.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -20,20 +34,8 @@ &END CELL &TOPOLOGY CHARGE_O - COORD_FILE_NAME ../sample_pdb/butane.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/butane.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT pot_ub - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 1 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-1-1/water_1.inp b/tests/Fist/regtest-1-1/water_1.inp index 89818af998..ef57e8b7a4 100644 --- a/tests/Fist/regtest-1-1/water_1.inp +++ b/tests/Fist/regtest-1-1/water_1.inp @@ -1,9 +1,30 @@ +&GLOBAL + PROJECT water_1 + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD + &PRINT + &RESTART + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -15,8 +36,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -27,27 +48,8 @@ ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_1.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_1 - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 100 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD - &PRINT - &RESTART - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-1-1/water_1_res_1.inp b/tests/Fist/regtest-1-1/water_1_res_1.inp index 9c2cead6dd..467fb3df9e 100644 --- a/tests/Fist/regtest-1-1/water_1_res_1.inp +++ b/tests/Fist/regtest-1-1/water_1_res_1.inp @@ -1,11 +1,42 @@ -#CPQA DEPENDS water_1.inp +&GLOBAL + PROJECT water_1 + RUN_TYPE md +&END GLOBAL +&EXT_RESTART + EXTERNAL_FILE water_1-1.restart + RESTART_BAROSTAT .FALSE. + RESTART_BAROSTAT_THERMOSTAT .FALSE. + RESTART_CELL .FALSE. + RESTART_POS + RESTART_RANDOMG .FALSE. + RESTART_THERMOSTAT .FALSE. + RESTART_VEL FALSE +&END EXT_RESTART + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD + &PRINT + &RESTART + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION + +#CPQA DEPENDS water_1.inp &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -17,8 +48,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -29,38 +60,8 @@ ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_1.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT water_1 - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD - &PRINT - &RESTART - &EACH - MD 1 - &END - &END - &END -&END MOTION -&EXT_RESTART - EXTERNAL_FILE water_1-1.restart - RESTART_BAROSTAT .FALSE. - RESTART_BAROSTAT_THERMOSTAT .FALSE. - RESTART_CELL .FALSE. - RESTART_THERMOSTAT .FALSE. - RESTART_POS - RESTART_RANDOMG .FALSE. - RESTART_VEL FALSE -&END diff --git a/tests/Fist/regtest-1-1/water_1_res_2.inp b/tests/Fist/regtest-1-1/water_1_res_2.inp index c2f1d1b8a9..f5bdaaca99 100644 --- a/tests/Fist/regtest-1-1/water_1_res_2.inp +++ b/tests/Fist/regtest-1-1/water_1_res_2.inp @@ -1,11 +1,42 @@ -#CPQA DEPENDS water_1_res_1.inp +&GLOBAL + PROJECT water_1 + RUN_TYPE md +&END GLOBAL +&EXT_RESTART + EXTERNAL_FILE water_1-1.restart + RESTART_BAROSTAT .FALSE. + RESTART_BAROSTAT_THERMOSTAT .FALSE. + RESTART_CELL .FALSE. + RESTART_POS + RESTART_RANDOMG .FALSE. + RESTART_THERMOSTAT .FALSE. + RESTART_VEL +&END EXT_RESTART + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD + &PRINT + &RESTART + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION + +#CPQA DEPENDS water_1_res_1.inp &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -17,8 +48,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -29,39 +60,8 @@ ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_1.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT water_1 - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD - &PRINT - &RESTART - &EACH - MD 1 - &END - &END - &END -&END MOTION -&EXT_RESTART - EXTERNAL_FILE water_1-1.restart - RESTART_BAROSTAT .FALSE. - RESTART_BAROSTAT_THERMOSTAT .FALSE. - RESTART_CELL .FALSE. - RESTART_THERMOSTAT .FALSE. - RESTART_POS - RESTART_RANDOMG .FALSE. - RESTART_VEL -&END - diff --git a/tests/Fist/regtest-1-1/water_1_res_3.inp b/tests/Fist/regtest-1-1/water_1_res_3.inp index 2a9cefa3dc..2488b95b71 100644 --- a/tests/Fist/regtest-1-1/water_1_res_3.inp +++ b/tests/Fist/regtest-1-1/water_1_res_3.inp @@ -1,11 +1,28 @@ -#CPQA DEPENDS water_1_res_2.inp +&GLOBAL + PROJECT water_1 + RUN_TYPE md +&END GLOBAL +&EXT_RESTART + EXTERNAL_FILE water_1-1.restart +&END EXT_RESTART + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION + +#CPQA DEPENDS water_1_res_2.inp &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -17,8 +34,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -29,25 +46,8 @@ ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_1.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT water_1 - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD -&END MOTION -&EXT_RESTART - EXTERNAL_FILE water_1-1.restart -&END - diff --git a/tests/Fist/regtest-1-1/water_2.inp b/tests/Fist/regtest-1-1/water_2.inp index 2162017e8e..ad82683ec9 100644 --- a/tests/Fist/regtest-1-1/water_2.inp +++ b/tests/Fist/regtest-1-1/water_2.inp @@ -1,9 +1,23 @@ +&GLOBAL + PROJECT water_2 + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -15,8 +29,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -27,20 +41,8 @@ ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_2.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_2.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_2 - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 100 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-1-1/water_2_rescaleF.inp b/tests/Fist/regtest-1-1/water_2_rescaleF.inp index a7861f8b8d..97577b0ec5 100644 --- a/tests/Fist/regtest-1-1/water_2_rescaleF.inp +++ b/tests/Fist/regtest-1-1/water_2_rescaleF.inp @@ -1,12 +1,23 @@ +&GLOBAL + PROJECT water_2_rescaleF + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TEMPERATURE 298 + TIMESTEP 1.0 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM - &spline - emax_spline 10000.0 - &ENd + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -15,52 +26,43 @@ ATOM HT CHARGE 0.4238 &END CHARGE + &SPLINE + EMAX_SPLINE 10000.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT + &RESCALE_FORCES + MAX_FORCE 0.001 + &END RESCALE_FORCES &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_2.pdb - COORDINATE pdb - CONN_FILE_NAME ../sample_psf/water_2.psf - CONNECTIVITY PSF - &END TOPOLOGY &COORD -O 0.000 0.000 0.000 WAT -H 1.000 0.000 0.000 WAT -H 0.000 1.000 0.000 WAT -O 0.000 0.000 1.000 WAT -H 0.000 0.000 2.000 WAT -H 1.000 1.000 1.000 WAT - &END + O 0.000 0.000 0.000 WAT + H 1.000 0.000 0.000 WAT + H 0.000 1.000 0.000 WAT + O 0.000 0.000 1.000 WAT + H 0.000 0.000 2.000 WAT + H 1.000 1.000 1.000 WAT + &END COORD + &TOPOLOGY + CONNECTIVITY PSF + CONN_FILE_NAME ../sample_psf/water_2.psf + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_2.pdb + &END TOPOLOGY &END SUBSYS - &RESCALE_FORCES - MAX_FORCE 0.001 - &END - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT water_2_rescaleF - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 100 - TIMESTEP 1.0 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-1-2/argon_msst.inp b/tests/Fist/regtest-1-2/argon_msst.inp index 04d7952a24..0e2d699da2 100644 --- a/tests/Fist/regtest-1-2/argon_msst.inp +++ b/tests/Fist/regtest-1-2/argon_msst.inp @@ -1,24 +1,46 @@ +&GLOBAL + PROJECT argon_msst + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE MSST + STEPS 10 + TEMPERATURE 20.0 + TIMESTEP 1 + &BAROSTAT + &END BAROSTAT + &MSST + CMASS 6876495.93450422771 + PRESSURE -1030. + V_SHOCK 2800. + &END MSST + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD - &SPLINE - EMAX_ACCURACY 500.0 - EMAX_SPLINE 1000.0 - EPS_SPLINE 1.0E-9 - &END - &NONBONDED - &LENNARD-JONES - atoms Ar Ar - EPSILON 119.8 - SIGMA 3.405 - RCUT 11.66 - &END LENNARD-JONES - &END NONBONDED &CHARGE ATOM Ar CHARGE 0.0 &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS Ar Ar + EPSILON 119.8 + RCUT 11.66 + SIGMA 3.405 + &END LENNARD-JONES + &END NONBONDED + &SPLINE + EMAX_ACCURACY 500.0 + EMAX_SPLINE 1000.0 + EPS_SPLINE 1.0E-9 + &END SPLINE &END FORCEFIELD &POISSON &EWALD @@ -27,107 +49,87 @@ &END POISSON &PRINT &FF_INFO - &END - &END + &END FF_INFO + &END PRINT &END MM &SUBSYS &CELL ABC 13.9057 12.9595 13.9676 &END CELL &COORD - Ar 0.0 0.0 0.0 - Ar 6.56554 0.0 0.0 - Ar 0.0 3.79061 0.0 - Ar 6.56554 3.79061 0.0 - Ar 0.0 7.58124 0.0 - Ar 6.56554 7.58124 0.0 - Ar 0.0 11.3719 0.0 - Ar 6.56554 11.3719 0.0 - Ar 0.0 0.0 9.28508 - Ar 6.56554 0.0 9.28508 - Ar 0.0 3.79061 9.28508 - Ar 6.56554 3.79061 9.28508 - Ar 0.0 7.58124 9.28508 - Ar 6.56554 7.58124 9.28508 - Ar 0.0 11.3719 9.28508 - Ar 6.56554 11.3719 9.28508 - Ar 3.28277 1.89531 0.0 - Ar 9.84831 1.89531 0.0 - Ar 3.28277 5.68592 0.0 - Ar 9.84831 5.68592 0.0 - Ar 3.28277 9.47654 0.0 - Ar 9.84831 9.47654 0.0 - Ar 3.28277 1.89531 9.28508 - Ar 9.84831 1.89531 9.28508 - Ar 3.28277 5.68592 9.28508 - Ar 9.84831 5.68592 9.28508 - Ar 3.28277 9.47654 9.28508 - Ar 9.84831 9.47654 9.28508 - Ar 2.18851 0.0 3.09502 - Ar 8.75404 0.0 3.09502 - Ar 2.18851 3.79061 3.09502 - Ar 8.75404 3.79061 3.09502 - Ar 2.18851 7.58124 3.09502 - Ar 8.75404 7.58124 3.09502 - Ar 2.18851 11.3719 3.09502 - Ar 8.75404 11.3719 3.09502 - Ar 2.18851 0.0 12.3801 - Ar 8.75404 0.0 12.3801 - Ar 2.18851 3.79061 12.3801 - Ar 8.75404 3.79061 12.3801 - Ar 2.18851 7.58124 12.3801 - Ar 8.75404 7.58124 12.3801 - Ar 2.18851 11.3719 12.3801 - Ar 8.75404 11.3719 12.3801 - Ar 5.47128 1.89531 3.09502 - Ar 12.0368 1.89531 3.09502 - Ar 5.47128 5.68592 3.09502 - Ar 12.0368 5.68592 3.09502 - Ar 5.47128 9.47654 3.09502 - Ar 12.0368 9.47654 3.09502 - Ar 5.47128 1.89531 12.3801 - Ar 12.0368 1.89531 12.3801 - Ar 5.47128 5.68592 12.3801 - Ar 12.0368 5.68592 12.3801 - Ar 5.47128 9.47654 12.3801 - Ar 12.0368 9.47654 12.3801 - Ar 1.09426 1.89531 6.19005 - Ar 7.65982 1.89531 6.19005 - Ar 1.09426 5.68592 6.19005 - Ar 7.65982 5.68592 6.19005 - Ar 1.09426 9.47654 6.19005 - Ar 7.65982 9.47654 6.19005 - Ar 4.37703 0.0 6.19005 - Ar 10.9426 0.0 6.19005 - Ar 4.37703 3.79061 6.19005 - Ar 10.9426 3.79061 6.19005 - Ar 4.37703 7.58124 6.19005 - Ar 10.9426 7.58124 6.19005 - Ar 4.37703 11.3719 6.19005 - Ar 10.9426 11.3719 6.19005 + Ar 0.0 0.0 0.0 + Ar 6.56554 0.0 0.0 + Ar 0.0 3.79061 0.0 + Ar 6.56554 3.79061 0.0 + Ar 0.0 7.58124 0.0 + Ar 6.56554 7.58124 0.0 + Ar 0.0 11.3719 0.0 + Ar 6.56554 11.3719 0.0 + Ar 0.0 0.0 9.28508 + Ar 6.56554 0.0 9.28508 + Ar 0.0 3.79061 9.28508 + Ar 6.56554 3.79061 9.28508 + Ar 0.0 7.58124 9.28508 + Ar 6.56554 7.58124 9.28508 + Ar 0.0 11.3719 9.28508 + Ar 6.56554 11.3719 9.28508 + Ar 3.28277 1.89531 0.0 + Ar 9.84831 1.89531 0.0 + Ar 3.28277 5.68592 0.0 + Ar 9.84831 5.68592 0.0 + Ar 3.28277 9.47654 0.0 + Ar 9.84831 9.47654 0.0 + Ar 3.28277 1.89531 9.28508 + Ar 9.84831 1.89531 9.28508 + Ar 3.28277 5.68592 9.28508 + Ar 9.84831 5.68592 9.28508 + Ar 3.28277 9.47654 9.28508 + Ar 9.84831 9.47654 9.28508 + Ar 2.18851 0.0 3.09502 + Ar 8.75404 0.0 3.09502 + Ar 2.18851 3.79061 3.09502 + Ar 8.75404 3.79061 3.09502 + Ar 2.18851 7.58124 3.09502 + Ar 8.75404 7.58124 3.09502 + Ar 2.18851 11.3719 3.09502 + Ar 8.75404 11.3719 3.09502 + Ar 2.18851 0.0 12.3801 + Ar 8.75404 0.0 12.3801 + Ar 2.18851 3.79061 12.3801 + Ar 8.75404 3.79061 12.3801 + Ar 2.18851 7.58124 12.3801 + Ar 8.75404 7.58124 12.3801 + Ar 2.18851 11.3719 12.3801 + Ar 8.75404 11.3719 12.3801 + Ar 5.47128 1.89531 3.09502 + Ar 12.0368 1.89531 3.09502 + Ar 5.47128 5.68592 3.09502 + Ar 12.0368 5.68592 3.09502 + Ar 5.47128 9.47654 3.09502 + Ar 12.0368 9.47654 3.09502 + Ar 5.47128 1.89531 12.3801 + Ar 12.0368 1.89531 12.3801 + Ar 5.47128 5.68592 12.3801 + Ar 12.0368 5.68592 12.3801 + Ar 5.47128 9.47654 12.3801 + Ar 12.0368 9.47654 12.3801 + Ar 1.09426 1.89531 6.19005 + Ar 7.65982 1.89531 6.19005 + Ar 1.09426 5.68592 6.19005 + Ar 7.65982 5.68592 6.19005 + Ar 1.09426 9.47654 6.19005 + Ar 7.65982 9.47654 6.19005 + Ar 4.37703 0.0 6.19005 + Ar 10.9426 0.0 6.19005 + Ar 4.37703 3.79061 6.19005 + Ar 10.9426 3.79061 6.19005 + Ar 4.37703 7.58124 6.19005 + Ar 10.9426 7.58124 6.19005 + Ar 4.37703 11.3719 6.19005 + Ar 10.9426 11.3719 6.19005 &END COORD &TOPOLOGY CONNECTIVITY OFF &END TOPOLOGY &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PROJECT argon_msst - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE MSST - STEPS 10 - TIMESTEP 1 - TEMPERATURE 20.0 - &BAROSTAT - &END - &MSST - CMASS 6876495.93450422771 - V_SHOCK 2800. - PRESSURE -1030. - &END MSST - &END MD -&END MOTION diff --git a/tests/Fist/regtest-1-2/argon_msst_damped.inp b/tests/Fist/regtest-1-2/argon_msst_damped.inp index beecf7a20d..d009819d55 100644 --- a/tests/Fist/regtest-1-2/argon_msst_damped.inp +++ b/tests/Fist/regtest-1-2/argon_msst_damped.inp @@ -1,24 +1,47 @@ +&GLOBAL + PROJECT argon_msst_damped + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE MSST_DAMPED + STEPS 10 + TEMPERATURE 20.0 + TIMESTEP 1 + &BAROSTAT + &END BAROSTAT + &MSST + CMASS 6876495.93450422771 + GAMMA 0.1 + PRESSURE -1030. + V_SHOCK 2800. + &END MSST + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD - &SPLINE - EMAX_ACCURACY 500.0 - EMAX_SPLINE 1000.0 - EPS_SPLINE 1.0E-9 - &END - &NONBONDED - &LENNARD-JONES - atoms Ar Ar - EPSILON 119.8 - SIGMA 3.405 - RCUT 11.66 - &END LENNARD-JONES - &END NONBONDED &CHARGE ATOM Ar CHARGE 0.0 &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS Ar Ar + EPSILON 119.8 + RCUT 11.66 + SIGMA 3.405 + &END LENNARD-JONES + &END NONBONDED + &SPLINE + EMAX_ACCURACY 500.0 + EMAX_SPLINE 1000.0 + EPS_SPLINE 1.0E-9 + &END SPLINE &END FORCEFIELD &POISSON &EWALD @@ -27,108 +50,87 @@ &END POISSON &PRINT &FF_INFO - &END - &END + &END FF_INFO + &END PRINT &END MM &SUBSYS &CELL ABC 13.9057 12.9595 13.9676 &END CELL &COORD - Ar 0.0 0.0 0.0 - Ar 6.56554 0.0 0.0 - Ar 0.0 3.79061 0.0 - Ar 6.56554 3.79061 0.0 - Ar 0.0 7.58124 0.0 - Ar 6.56554 7.58124 0.0 - Ar 0.0 11.3719 0.0 - Ar 6.56554 11.3719 0.0 - Ar 0.0 0.0 9.28508 - Ar 6.56554 0.0 9.28508 - Ar 0.0 3.79061 9.28508 - Ar 6.56554 3.79061 9.28508 - Ar 0.0 7.58124 9.28508 - Ar 6.56554 7.58124 9.28508 - Ar 0.0 11.3719 9.28508 - Ar 6.56554 11.3719 9.28508 - Ar 3.28277 1.89531 0.0 - Ar 9.84831 1.89531 0.0 - Ar 3.28277 5.68592 0.0 - Ar 9.84831 5.68592 0.0 - Ar 3.28277 9.47654 0.0 - Ar 9.84831 9.47654 0.0 - Ar 3.28277 1.89531 9.28508 - Ar 9.84831 1.89531 9.28508 - Ar 3.28277 5.68592 9.28508 - Ar 9.84831 5.68592 9.28508 - Ar 3.28277 9.47654 9.28508 - Ar 9.84831 9.47654 9.28508 - Ar 2.18851 0.0 3.09502 - Ar 8.75404 0.0 3.09502 - Ar 2.18851 3.79061 3.09502 - Ar 8.75404 3.79061 3.09502 - Ar 2.18851 7.58124 3.09502 - Ar 8.75404 7.58124 3.09502 - Ar 2.18851 11.3719 3.09502 - Ar 8.75404 11.3719 3.09502 - Ar 2.18851 0.0 12.3801 - Ar 8.75404 0.0 12.3801 - Ar 2.18851 3.79061 12.3801 - Ar 8.75404 3.79061 12.3801 - Ar 2.18851 7.58124 12.3801 - Ar 8.75404 7.58124 12.3801 - Ar 2.18851 11.3719 12.3801 - Ar 8.75404 11.3719 12.3801 - Ar 5.47128 1.89531 3.09502 - Ar 12.0368 1.89531 3.09502 - Ar 5.47128 5.68592 3.09502 - Ar 12.0368 5.68592 3.09502 - Ar 5.47128 9.47654 3.09502 - Ar 12.0368 9.47654 3.09502 - Ar 5.47128 1.89531 12.3801 - Ar 12.0368 1.89531 12.3801 - Ar 5.47128 5.68592 12.3801 - Ar 12.0368 5.68592 12.3801 - Ar 5.47128 9.47654 12.3801 - Ar 12.0368 9.47654 12.3801 - Ar 1.09426 1.89531 6.19005 - Ar 7.65982 1.89531 6.19005 - Ar 1.09426 5.68592 6.19005 - Ar 7.65982 5.68592 6.19005 - Ar 1.09426 9.47654 6.19005 - Ar 7.65982 9.47654 6.19005 - Ar 4.37703 0.0 6.19005 - Ar 10.9426 0.0 6.19005 - Ar 4.37703 3.79061 6.19005 - Ar 10.9426 3.79061 6.19005 - Ar 4.37703 7.58124 6.19005 - Ar 10.9426 7.58124 6.19005 - Ar 4.37703 11.3719 6.19005 - Ar 10.9426 11.3719 6.19005 + Ar 0.0 0.0 0.0 + Ar 6.56554 0.0 0.0 + Ar 0.0 3.79061 0.0 + Ar 6.56554 3.79061 0.0 + Ar 0.0 7.58124 0.0 + Ar 6.56554 7.58124 0.0 + Ar 0.0 11.3719 0.0 + Ar 6.56554 11.3719 0.0 + Ar 0.0 0.0 9.28508 + Ar 6.56554 0.0 9.28508 + Ar 0.0 3.79061 9.28508 + Ar 6.56554 3.79061 9.28508 + Ar 0.0 7.58124 9.28508 + Ar 6.56554 7.58124 9.28508 + Ar 0.0 11.3719 9.28508 + Ar 6.56554 11.3719 9.28508 + Ar 3.28277 1.89531 0.0 + Ar 9.84831 1.89531 0.0 + Ar 3.28277 5.68592 0.0 + Ar 9.84831 5.68592 0.0 + Ar 3.28277 9.47654 0.0 + Ar 9.84831 9.47654 0.0 + Ar 3.28277 1.89531 9.28508 + Ar 9.84831 1.89531 9.28508 + Ar 3.28277 5.68592 9.28508 + Ar 9.84831 5.68592 9.28508 + Ar 3.28277 9.47654 9.28508 + Ar 9.84831 9.47654 9.28508 + Ar 2.18851 0.0 3.09502 + Ar 8.75404 0.0 3.09502 + Ar 2.18851 3.79061 3.09502 + Ar 8.75404 3.79061 3.09502 + Ar 2.18851 7.58124 3.09502 + Ar 8.75404 7.58124 3.09502 + Ar 2.18851 11.3719 3.09502 + Ar 8.75404 11.3719 3.09502 + Ar 2.18851 0.0 12.3801 + Ar 8.75404 0.0 12.3801 + Ar 2.18851 3.79061 12.3801 + Ar 8.75404 3.79061 12.3801 + Ar 2.18851 7.58124 12.3801 + Ar 8.75404 7.58124 12.3801 + Ar 2.18851 11.3719 12.3801 + Ar 8.75404 11.3719 12.3801 + Ar 5.47128 1.89531 3.09502 + Ar 12.0368 1.89531 3.09502 + Ar 5.47128 5.68592 3.09502 + Ar 12.0368 5.68592 3.09502 + Ar 5.47128 9.47654 3.09502 + Ar 12.0368 9.47654 3.09502 + Ar 5.47128 1.89531 12.3801 + Ar 12.0368 1.89531 12.3801 + Ar 5.47128 5.68592 12.3801 + Ar 12.0368 5.68592 12.3801 + Ar 5.47128 9.47654 12.3801 + Ar 12.0368 9.47654 12.3801 + Ar 1.09426 1.89531 6.19005 + Ar 7.65982 1.89531 6.19005 + Ar 1.09426 5.68592 6.19005 + Ar 7.65982 5.68592 6.19005 + Ar 1.09426 9.47654 6.19005 + Ar 7.65982 9.47654 6.19005 + Ar 4.37703 0.0 6.19005 + Ar 10.9426 0.0 6.19005 + Ar 4.37703 3.79061 6.19005 + Ar 10.9426 3.79061 6.19005 + Ar 4.37703 7.58124 6.19005 + Ar 10.9426 7.58124 6.19005 + Ar 4.37703 11.3719 6.19005 + Ar 10.9426 11.3719 6.19005 &END COORD &TOPOLOGY CONNECTIVITY OFF &END TOPOLOGY &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PROJECT argon_msst_damped - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE MSST_DAMPED - STEPS 10 - TIMESTEP 1 - TEMPERATURE 20.0 - &BAROSTAT - &END - &MSST - CMASS 6876495.93450422771 - V_SHOCK 2800. - PRESSURE -1030. - GAMMA 0.1 - &END MSST - &END MD -&END MOTION diff --git a/tests/Fist/regtest-1-2/butane.inp b/tests/Fist/regtest-1-2/butane.inp index 3c46a54b77..cfd5ed8f14 100644 --- a/tests/Fist/regtest-1-2/butane.inp +++ b/tests/Fist/regtest-1-2/butane.inp @@ -1,22 +1,36 @@ +&GLOBAL + PROJECT butane + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TEMPERATURE 300 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/butane.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/butane.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD &END POISSON &PRINT &NEIGHBOR_LISTS - &END - &END + &END NEIGHBOR_LISTS + &END PRINT &END MM &SUBSYS &CELL @@ -24,20 +38,8 @@ &END CELL &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../sample_pdb/butane.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/butane.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT butane - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 100 - TIMESTEP 2.5 - TEMPERATURE 300 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-1-2/deca_ala.inp b/tests/Fist/regtest-1-2/deca_ala.inp index c3f244e9c9..8787b13e7c 100644 --- a/tests/Fist/regtest-1-2/deca_ala.inp +++ b/tests/Fist/regtest-1-2/deca_ala.inp @@ -1,23 +1,49 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT deca_ala + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD + &PRINT + &FORCES + UNIT kcalmol*angstrom^-1 + &END FORCES + &TRAJECTORY + UNIT bohr + &END TRAJECTORY + &VELOCITIES + UNIT angstrom*fs^-1 + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/deca_ala.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/deca_ala.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 29 &END EWALD &END POISSON &PRINT &FF_INFO off - SPLINE_INFO SPLINE_DATA - &END - &END + SPLINE_INFO + &END FF_INFO + &END PRINT &END MM &SUBSYS &CELL @@ -25,32 +51,8 @@ &END CELL &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../sample_pdb/deca_ala.pdb COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/deca_ala.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT deca_ala - PRINT_LEVEL LOW - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD - &PRINT - &TRAJECTORY - UNIT bohr - &END - &VELOCITIES - UNIT angstrom*fs^-1 - &END - &FORCES - UNIT kcalmol*angstrom^-1 - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-1-2/deca_ala2.inp b/tests/Fist/regtest-1-2/deca_ala2.inp index e3e0d95cb9..08431974a7 100644 --- a/tests/Fist/regtest-1-2/deca_ala2.inp +++ b/tests/Fist/regtest-1-2/deca_ala2.inp @@ -1,15 +1,34 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT deca_ala2 + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD + &PRINT + &TRAJECTORY + FILENAME =deca_ala2.xyz + &END TRAJECTORY + &END PRINT +&END MOTION &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/deca_ala.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/deca_ala.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 29 &END EWALD &END POISSON @@ -20,29 +39,10 @@ &END CELL &TOPOLOGY CHARGE_BETA - CONN_FILE_NAME ../sample_psf/deca_ala2.psf CONNECTIVITY UPSF - COORD_FILE_NAME ../sample_pdb/deca_ala.pdb + CONN_FILE_NAME ../sample_psf/deca_ala2.psf COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/deca_ala.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - - PROJECT deca_ala2 - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD - &PRINT - &TRAJECTORY - FILENAME =deca_ala2.xyz - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-1-2/deca_ala2_xyz.inp b/tests/Fist/regtest-1-2/deca_ala2_xyz.inp index caf9dd1103..44a56cf5b4 100644 --- a/tests/Fist/regtest-1-2/deca_ala2_xyz.inp +++ b/tests/Fist/regtest-1-2/deca_ala2_xyz.inp @@ -1,16 +1,30 @@ -#CPQA DEPENDS deca_ala2.inp +&GLOBAL + PRINT_LEVEL HIGH + PROJECT deca_ala2_xyz + RUN_TYPE md +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION + +#CPQA DEPENDS deca_ala2.inp &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/deca_ala.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/deca_ala.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 29 &END EWALD &END POISSON @@ -19,28 +33,15 @@ &CELL ABC 50.0 50.0 50.0 &END CELL - &TOPOLOGY - CHARGE_BETA - CONN_FILE_NAME ../sample_psf/deca_ala2.psf - CONNECTIVITY UPSF - COORD_FILE_NAME deca_ala2.xyz - COORDINATE XYZ - &END TOPOLOGY &KIND CXX ELEMENT C - &END + &END KIND + &TOPOLOGY + CHARGE_BETA + CONNECTIVITY UPSF + CONN_FILE_NAME ../sample_psf/deca_ala2.psf + COORDINATE XYZ + COORD_FILE_NAME deca_ala2.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL HIGH - PROJECT deca_ala2_xyz - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-1-2/deca_ala2_xyz_pdb.inp b/tests/Fist/regtest-1-2/deca_ala2_xyz_pdb.inp index b2e5051da9..479c3f3375 100644 --- a/tests/Fist/regtest-1-2/deca_ala2_xyz_pdb.inp +++ b/tests/Fist/regtest-1-2/deca_ala2_xyz_pdb.inp @@ -1,14 +1,29 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT deca_ala2_xyz_pdb + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/deca_ala.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/deca_ala.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 29 &END EWALD &END POISSON @@ -17,139 +32,126 @@ &CELL ABC 50.0 50.0 50.0 &END CELL + &COORD + C -9.3933276912 2.2502574332 1.0735250639 + H -10.4155430222 1.8625075701 0.8764029191 + H -9.1399461617 3.0349838462 0.3254202903 + H -9.3980714557 2.7210789888 2.0864643864 + C -8.3560283577 1.1570983893 1.1501588264 + O -7.2143819974 1.4055801685 1.4605235636 + N -8.7586271565 -0.1383967538 0.9045595442 + H -9.6579122239 -0.3282965486 0.4707454283 + C -8.0216078260 -1.2991222188 1.3220156556 + H -7.6978316262 -1.1924447863 2.3465758709 + C -8.7237105905 -2.6655473372 1.1759034702 + H -9.5560468450 -2.8159983132 1.8889393147 + H -9.0928870496 -2.8210355709 0.1461064945 + H -7.9598828822 -3.4382829331 1.3803242349 + C -6.7978676662 -1.3351297269 0.4295171332 + O -5.6922792160 -1.7140104173 0.8748355176 + N -7.0176719129 -0.9609614076 -0.8165349667 + H -7.8941703560 -0.6098738195 -1.0415635259 + C -6.1469428616 -1.0227588495 -1.9632096083 + H -5.7818008877 -2.0071942690 -2.0470968615 + C -6.6566357300 -0.6226411774 -3.3314425843 + H -7.5023955928 -1.2606035320 -3.6304561017 + H -6.9816001539 0.4359542295 -3.3218893335 + H -5.8450685223 -0.7390103140 -4.0940368238 + C -4.9700624850 -0.1174739739 -1.7954760866 + O -3.9348481274 -0.3749229743 -2.4171880563 + N -5.1370324267 0.9657867675 -1.0308831894 + H -5.9457633417 1.1646183299 -0.4762506752 + C -4.1758288955 2.1012455958 -0.8885614412 + H -3.7348810981 2.2559397778 -1.8717197152 + C -4.8379830117 3.3853787393 -0.4012267869 + H -5.6233220454 3.6321153024 -1.1572066550 + H -5.3260231806 3.2827888867 0.5930456823 + H -4.1305373320 4.2530248616 -0.3804949569 + C -3.0663490143 1.6889289193 0.0102952926 + O -1.8767895733 2.0134311099 -0.0822074075 + N -3.4711255594 0.8460511349 0.9902252836 + H -4.4027971990 0.5238859516 0.9865033618 + C -2.5621983325 0.4292275493 2.0628805222 + H -1.9976060577 1.2324938724 2.5605873542 + C -3.3620234493 -0.3983177802 3.1489207412 + H -4.2069245762 0.1740291323 3.5983482647 + H -3.7267936035 -1.3377809670 2.6809401597 + H -2.6875900180 -0.6751286403 3.9958888920 + C -1.4646959504 -0.4470639728 1.4768374937 + O -0.3602730548 -0.4496151035 1.9785685370 + N -1.7458846026 -1.1961435831 0.4198184785 + H -2.6112084139 -1.1560891778 -0.0538397122 + C -0.7996926778 -2.1851030632 -0.0596218982 + H -0.4934025675 -2.7860966821 0.8173626442 + C -1.5686774686 -3.0528256504 -1.1194071240 + H -2.3762738690 -3.6272240432 -0.5722849609 + H -2.0435449082 -2.4148312097 -1.9131229685 + H -0.9127625635 -3.8145777740 -1.6222555603 + C 0.4529707042 -1.4801363103 -0.6306368345 + O 1.5736832549 -2.0001344743 -0.6040352487 + N 0.1893594183 -0.2439345617 -1.1972611205 + H -0.6005303174 0.2548506673 -0.9663809670 + C 1.1580283313 0.4144485633 -2.0796533429 + H 1.5720343297 -0.2855668430 -2.8077009448 + C 0.4581895447 1.6218723028 -2.7756429268 + H -0.3461416383 1.2441909242 -3.4516181033 + H -0.0188299924 2.2113757113 -1.9681612588 + H 1.1328111122 2.2849712012 -3.3565676892 + C 2.3033138534 0.9188384612 -1.2891429310 + O 3.4036018689 1.0988625232 -1.8382226690 + N 1.9977790786 1.2108465875 -0.0126218708 + H 1.1388429390 0.8789165935 0.3448976506 + C 2.8777236515 1.8478402786 0.9414488316 + H 3.3558632316 2.7052930318 0.4670292895 + C 2.2226168110 2.3324977906 2.3256323744 + H 1.4912367331 3.1738776476 2.1991301566 + H 1.7010272698 1.5154202636 2.8810551733 + H 3.0557780098 2.7268355962 2.9476486184 + C 3.9278891478 0.8601866047 1.2404170146 + O 5.0854389033 1.3029238282 1.5842183755 + N 3.6475776026 -0.4084718578 1.2836012329 + H 2.8363609196 -0.7156241947 0.8120949469 + C 4.4700934079 -1.4650489948 1.8691960047 + H 4.8438994359 -1.2114992471 2.8348251965 + C 3.6646775967 -2.7684268022 1.9431961704 + H 2.7609842085 -2.5798962044 2.5771131494 + H 3.2922164089 -2.9544340288 0.9044574480 + H 4.2117455788 -3.6675198029 2.3237171151 + C 5.7768651683 -1.6511856952 1.0023718461 + O 6.7923474760 -2.0923993881 1.3905393907 + N 5.5316128811 -1.3215383211 -0.2788495391 + H 4.7171440161 -0.8127637335 -0.5403168759 + C 6.3593107428 -1.7146543184 -1.4302890201 + H 6.7018073738 -2.7612962571 -1.2784816179 + C 5.6946747698 -1.5289295366 -2.8045278058 + H 4.8992408133 -2.3038468797 -2.9308541349 + H 5.2496611400 -0.5248701085 -2.9279405172 + H 6.4386110605 -1.7065522520 -3.6149459105 + C 7.5873916395 -0.7950621031 -1.4965128734 + O 8.6573552696 -1.1069797239 -2.0137217010 + N 7.3507387636 0.3957492985 -0.9217802392 + H 6.5516622650 0.6840743413 -0.4530388750 + C 8.3781436774 1.4201945146 -0.9423140492 + H 8.8445680660 1.4009035863 -1.9255893112 + C 7.7266212089 2.7662522613 -0.6149137471 + H 6.8860654390 3.0331000026 -1.2917317298 + H 7.3601598069 2.8397585019 0.4426355294 + H 8.5350450338 3.5283900959 -0.7413567844 + C 9.4559155285 1.1758641674 0.1303529358 + O 10.3159583511 2.0885115827 0.2556672253 + N 9.5364632454 0.0725258049 0.8804325000 + H 8.8402065450 -0.6140246596 0.8837071906 + C 10.7351843998 -0.2443351335 1.6429820891 + H 10.8728868754 0.4544023252 2.5029069378 + H 10.6408229661 -1.2883698098 1.9692421682 + H 11.5281129620 -0.1644684549 0.9123208246 + &END COORD &TOPOLOGY CHARGE_BETA - CONN_FILE_NAME ../sample_psf/deca_ala2.psf CONNECTIVITY UPSF - COORD_FILE_NAME ../sample_pdb/deca_ala.pdb + CONN_FILE_NAME ../sample_psf/deca_ala2.psf COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/deca_ala.pdb &END TOPOLOGY - &COORD - C -9.3933276912 2.2502574332 1.0735250639 - H -10.4155430222 1.8625075701 0.8764029191 - H -9.1399461617 3.0349838462 0.3254202903 - H -9.3980714557 2.7210789888 2.0864643864 - C -8.3560283577 1.1570983893 1.1501588264 - O -7.2143819974 1.4055801685 1.4605235636 - N -8.7586271565 -0.1383967538 0.9045595442 - H -9.6579122239 -0.3282965486 0.4707454283 - C -8.0216078260 -1.2991222188 1.3220156556 - H -7.6978316262 -1.1924447863 2.3465758709 - C -8.7237105905 -2.6655473372 1.1759034702 - H -9.5560468450 -2.8159983132 1.8889393147 - H -9.0928870496 -2.8210355709 0.1461064945 - H -7.9598828822 -3.4382829331 1.3803242349 - C -6.7978676662 -1.3351297269 0.4295171332 - O -5.6922792160 -1.7140104173 0.8748355176 - N -7.0176719129 -0.9609614076 -0.8165349667 - H -7.8941703560 -0.6098738195 -1.0415635259 - C -6.1469428616 -1.0227588495 -1.9632096083 - H -5.7818008877 -2.0071942690 -2.0470968615 - C -6.6566357300 -0.6226411774 -3.3314425843 - H -7.5023955928 -1.2606035320 -3.6304561017 - H -6.9816001539 0.4359542295 -3.3218893335 - H -5.8450685223 -0.7390103140 -4.0940368238 - C -4.9700624850 -0.1174739739 -1.7954760866 - O -3.9348481274 -0.3749229743 -2.4171880563 - N -5.1370324267 0.9657867675 -1.0308831894 - H -5.9457633417 1.1646183299 -0.4762506752 - C -4.1758288955 2.1012455958 -0.8885614412 - H -3.7348810981 2.2559397778 -1.8717197152 - C -4.8379830117 3.3853787393 -0.4012267869 - H -5.6233220454 3.6321153024 -1.1572066550 - H -5.3260231806 3.2827888867 0.5930456823 - H -4.1305373320 4.2530248616 -0.3804949569 - C -3.0663490143 1.6889289193 0.0102952926 - O -1.8767895733 2.0134311099 -0.0822074075 - N -3.4711255594 0.8460511349 0.9902252836 - H -4.4027971990 0.5238859516 0.9865033618 - C -2.5621983325 0.4292275493 2.0628805222 - H -1.9976060577 1.2324938724 2.5605873542 - C -3.3620234493 -0.3983177802 3.1489207412 - H -4.2069245762 0.1740291323 3.5983482647 - H -3.7267936035 -1.3377809670 2.6809401597 - H -2.6875900180 -0.6751286403 3.9958888920 - C -1.4646959504 -0.4470639728 1.4768374937 - O -0.3602730548 -0.4496151035 1.9785685370 - N -1.7458846026 -1.1961435831 0.4198184785 - H -2.6112084139 -1.1560891778 -0.0538397122 - C -0.7996926778 -2.1851030632 -0.0596218982 - H -0.4934025675 -2.7860966821 0.8173626442 - C -1.5686774686 -3.0528256504 -1.1194071240 - H -2.3762738690 -3.6272240432 -0.5722849609 - H -2.0435449082 -2.4148312097 -1.9131229685 - H -0.9127625635 -3.8145777740 -1.6222555603 - C 0.4529707042 -1.4801363103 -0.6306368345 - O 1.5736832549 -2.0001344743 -0.6040352487 - N 0.1893594183 -0.2439345617 -1.1972611205 - H -0.6005303174 0.2548506673 -0.9663809670 - C 1.1580283313 0.4144485633 -2.0796533429 - H 1.5720343297 -0.2855668430 -2.8077009448 - C 0.4581895447 1.6218723028 -2.7756429268 - H -0.3461416383 1.2441909242 -3.4516181033 - H -0.0188299924 2.2113757113 -1.9681612588 - H 1.1328111122 2.2849712012 -3.3565676892 - C 2.3033138534 0.9188384612 -1.2891429310 - O 3.4036018689 1.0988625232 -1.8382226690 - N 1.9977790786 1.2108465875 -0.0126218708 - H 1.1388429390 0.8789165935 0.3448976506 - C 2.8777236515 1.8478402786 0.9414488316 - H 3.3558632316 2.7052930318 0.4670292895 - C 2.2226168110 2.3324977906 2.3256323744 - H 1.4912367331 3.1738776476 2.1991301566 - H 1.7010272698 1.5154202636 2.8810551733 - H 3.0557780098 2.7268355962 2.9476486184 - C 3.9278891478 0.8601866047 1.2404170146 - O 5.0854389033 1.3029238282 1.5842183755 - N 3.6475776026 -0.4084718578 1.2836012329 - H 2.8363609196 -0.7156241947 0.8120949469 - C 4.4700934079 -1.4650489948 1.8691960047 - H 4.8438994359 -1.2114992471 2.8348251965 - C 3.6646775967 -2.7684268022 1.9431961704 - H 2.7609842085 -2.5798962044 2.5771131494 - H 3.2922164089 -2.9544340288 0.9044574480 - H 4.2117455788 -3.6675198029 2.3237171151 - C 5.7768651683 -1.6511856952 1.0023718461 - O 6.7923474760 -2.0923993881 1.3905393907 - N 5.5316128811 -1.3215383211 -0.2788495391 - H 4.7171440161 -0.8127637335 -0.5403168759 - C 6.3593107428 -1.7146543184 -1.4302890201 - H 6.7018073738 -2.7612962571 -1.2784816179 - C 5.6946747698 -1.5289295366 -2.8045278058 - H 4.8992408133 -2.3038468797 -2.9308541349 - H 5.2496611400 -0.5248701085 -2.9279405172 - H 6.4386110605 -1.7065522520 -3.6149459105 - C 7.5873916395 -0.7950621031 -1.4965128734 - O 8.6573552696 -1.1069797239 -2.0137217010 - N 7.3507387636 0.3957492985 -0.9217802392 - H 6.5516622650 0.6840743413 -0.4530388750 - C 8.3781436774 1.4201945146 -0.9423140492 - H 8.8445680660 1.4009035863 -1.9255893112 - C 7.7266212089 2.7662522613 -0.6149137471 - H 6.8860654390 3.0331000026 -1.2917317298 - H 7.3601598069 2.8397585019 0.4426355294 - H 8.5350450338 3.5283900959 -0.7413567844 - C 9.4559155285 1.1758641674 0.1303529358 - O 10.3159583511 2.0885115827 0.2556672253 - N 9.5364632454 0.0725258049 0.8804325000 - H 8.8402065450 -0.6140246596 0.8837071906 - C 10.7351843998 -0.2443351335 1.6429820891 - H 10.8728868754 0.4544023252 2.5029069378 - H 10.6408229661 -1.2883698098 1.9692421682 - H 11.5281129620 -0.1644684549 0.9123208246 - &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT deca_ala2_xyz_pdb - PRINT_LEVEL LOW - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-1-2/deca_ala3.inp b/tests/Fist/regtest-1-2/deca_ala3.inp index 75cc47c782..d814ac6e09 100644 --- a/tests/Fist/regtest-1-2/deca_ala3.inp +++ b/tests/Fist/regtest-1-2/deca_ala3.inp @@ -1,15 +1,29 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT deca_ala3 + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/deca_ala.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/deca_ala.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 29 &END EWALD &END POISSON @@ -20,23 +34,9 @@ &END CELL &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../sample_pdb/deca_ala.pdb COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/deca_ala.pdb PARA_RES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - - PROJECT deca_ala3 - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-1-2/deca_ala4.inp b/tests/Fist/regtest-1-2/deca_ala4.inp index 820a665fe5..d0dd54da40 100644 --- a/tests/Fist/regtest-1-2/deca_ala4.inp +++ b/tests/Fist/regtest-1-2/deca_ala4.inp @@ -1,15 +1,41 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT deca_ala4 + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NPT_F + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &BAROSTAT + &END BAROSTAT + &THERMOSTAT + TYPE CSVR + &CSVR + &END CSVR + &END THERMOSTAT + &END MD + &PRINT + &CELL + &END CELL + &END PRINT +&END MOTION &FORCE_EVAL METHOD FIST + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD - parm_file_name ../sample_pot/deca_ala.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/deca_ala.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 29 &END EWALD &END POISSON @@ -20,34 +46,9 @@ &END CELL &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../sample_pdb/deca_ala.pdb COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/deca_ala.pdb PARA_RES &END TOPOLOGY &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT deca_ala4 - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NPT_F - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &THERMOSTAT - TYPE CSVR - &CSVR - &END - &END - &BAROSTAT - &END - &END MD - &PRINT - &CELL - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-1-2/deca_ala5.inp b/tests/Fist/regtest-1-2/deca_ala5.inp index 798dfe4844..c12b4a4d32 100644 --- a/tests/Fist/regtest-1-2/deca_ala5.inp +++ b/tests/Fist/regtest-1-2/deca_ala5.inp @@ -1,49 +1,50 @@ -#CPQA DEPENDS deca_ala4.inp +&GLOBAL + PRINT_LEVEL LOW + PROJECT deca_ala_ext_cell + RUN_TYPE md +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 11 + TEMPERATURE 450.0 + TIMESTEP 0.5 + &END MD + &PRINT + &END PRINT +&END MOTION + +#CPQA DEPENDS deca_ala4.inp &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/deca_ala.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/deca_ala.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 29 &END EWALD &END POISSON &END MM &SUBSYS &CELL - CELL_FILE_NAME deca_ala4-1.cell CELL_FILE_FORMAT CP2K + CELL_FILE_NAME deca_ala4-1.cell &END CELL - &TOPOLOGY - CHARGE_BETA - COORD_FILE_NAME ../sample_pdb/deca_ala.pdb - COORDINATE PDB - PARA_RES - &END TOPOLOGY &PRINT &CELL - &END - &END + &END CELL + &END PRINT + &TOPOLOGY + CHARGE_BETA + COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/deca_ala.pdb + PARA_RES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT deca_ala_ext_cell - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 11 - TIMESTEP 0.5 - TEMPERATURE 450.0 - &END MD - &PRINT - &END -&END MOTION diff --git a/tests/Fist/regtest-1-2/deca_ala_intern.inp b/tests/Fist/regtest-1-2/deca_ala_intern.inp index 21ccc6d56f..55473c4bb4 100644 --- a/tests/Fist/regtest-1-2/deca_ala_intern.inp +++ b/tests/Fist/regtest-1-2/deca_ala_intern.inp @@ -1,10 +1,25 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT deca_ala_intern + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD DO_NONBONDED F - parm_file_name ../sample_pot/deca_ala.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/deca_ala.pot &END FORCEFIELD &POISSON &EWALD @@ -13,10 +28,10 @@ &END POISSON &PRINT &FF_INFO - SPLINE_INFO SPLINE_DATA - &END - &END + SPLINE_INFO + &END FF_INFO + &END PRINT &END MM &SUBSYS &CELL @@ -24,21 +39,8 @@ &END CELL &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../sample_pdb/deca_ala.pdb COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/deca_ala.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT deca_ala_intern - PRINT_LEVEL LOW - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-1-2/deca_ala_reftraj.inp b/tests/Fist/regtest-1-2/deca_ala_reftraj.inp index f2944ea85a..097bd957c3 100644 --- a/tests/Fist/regtest-1-2/deca_ala_reftraj.inp +++ b/tests/Fist/regtest-1-2/deca_ala_reftraj.inp @@ -1,16 +1,37 @@ -#CPQA DEPENDS deca_ala3.inp +&GLOBAL + PRINT_LEVEL LOW + PROJECT deca_ala_ref + RUN_TYPE md +&END GLOBAL +&MOTION + &MD + ENSEMBLE REFTRAJ + STEPS 11 + &REFTRAJ + EVAL ENERGY + TRAJ_FILE_NAME deca_ala3-pos-1.xyz + &END REFTRAJ + &END MD + &PRINT + &TRAJECTORY + FILENAME =reftraj1.xyz + &END TRAJECTORY + &END PRINT +&END MOTION + +#CPQA DEPENDS deca_ala3.inp &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/deca_ala.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/deca_ala.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 29 &END EWALD &END POISSON @@ -21,29 +42,9 @@ &END CELL &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../sample_pdb/deca_ala.pdb COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/deca_ala.pdb PARA_RES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT deca_ala_ref - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE REFTRAJ - STEPS 11 - &REFTRAJ - TRAJ_FILE_NAME deca_ala3-pos-1.xyz - EVAL ENERGY - &END - &END MD - &PRINT - &TRAJECTORY - FILENAME =reftraj1.xyz - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-1-2/deca_ala_reftraj2.inp b/tests/Fist/regtest-1-2/deca_ala_reftraj2.inp index fdf19f13f6..713ab16411 100644 --- a/tests/Fist/regtest-1-2/deca_ala_reftraj2.inp +++ b/tests/Fist/regtest-1-2/deca_ala_reftraj2.inp @@ -1,16 +1,41 @@ -#CPQA DEPENDS deca_ala4.inp +&GLOBAL + PRINT_LEVEL LOW + PROJECT deca_ala_ref2 + RUN_TYPE md +&END GLOBAL +&MOTION + &MD + ENSEMBLE REFTRAJ + STEPS 11 + &REFTRAJ + CELL_FILE_NAME deca_ala4-1.cell + EVAL ENERGY + FIRST_SNAPSHOT 3 + LAST_SNAPSHOT 11 + TRAJ_FILE_NAME deca_ala4-pos-1.xyz + VARIABLE_VOLUME + &END REFTRAJ + &END MD + &PRINT + &TRAJECTORY + FILENAME =reftraj2.xyz + &END TRAJECTORY + &END PRINT +&END MOTION + +#CPQA DEPENDS deca_ala4.inp &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/deca_ala.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/deca_ala.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 29 &END EWALD &END POISSON @@ -21,33 +46,9 @@ &END CELL &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../sample_pdb/deca_ala.pdb COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/deca_ala.pdb PARA_RES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT deca_ala_ref2 - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE REFTRAJ - STEPS 11 - &REFTRAJ - TRAJ_FILE_NAME deca_ala4-pos-1.xyz - CELL_FILE_NAME deca_ala4-1.cell - VARIABLE_VOLUME - FIRST_SNAPSHOT 3 - LAST_SNAPSHOT 11 - EVAL ENERGY - &END - &END MD - &PRINT - &TRAJECTORY - FILENAME =reftraj2.xyz - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-1-2/deca_ala_reftraj2_deprecated.inp b/tests/Fist/regtest-1-2/deca_ala_reftraj2_deprecated.inp index 1f8e90630b..fc0bb3ef06 100644 --- a/tests/Fist/regtest-1-2/deca_ala_reftraj2_deprecated.inp +++ b/tests/Fist/regtest-1-2/deca_ala_reftraj2_deprecated.inp @@ -1,16 +1,41 @@ -#CPQA DEPENDS deca_ala4.inp +&GLOBAL + PRINT_LEVEL LOW + PROJECT deca_ala_ref2 + RUN_TYPE md +&END GLOBAL +&MOTION + &MD + ENSEMBLE REFTRAJ + STEPS 11 + &REFTRAJ + CELL_FILE_NAME deca_ala4-1.cell + EVAL_ENERGY_FORCES T + FIRST_SNAPSHOT 3 + LAST_SNAPSHOT 11 + TRAJ_FILE_NAME deca_ala4-pos-1.xyz + VARIABLE_VOLUME + &END REFTRAJ + &END MD + &PRINT + &TRAJECTORY + FILENAME =reftraj2.xyz + &END TRAJECTORY + &END PRINT +&END MOTION + +#CPQA DEPENDS deca_ala4.inp &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/deca_ala.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/deca_ala.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 29 &END EWALD &END POISSON @@ -21,33 +46,9 @@ &END CELL &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../sample_pdb/deca_ala.pdb COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/deca_ala.pdb PARA_RES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT deca_ala_ref2 - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE REFTRAJ - STEPS 11 - &REFTRAJ - TRAJ_FILE_NAME deca_ala4-pos-1.xyz - CELL_FILE_NAME deca_ala4-1.cell - VARIABLE_VOLUME - FIRST_SNAPSHOT 3 - LAST_SNAPSHOT 11 - EVAL_ENERGY_FORCES T - &END - &END MD - &PRINT - &TRAJECTORY - FILENAME =reftraj2.xyz - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-1-2/deca_ala_reftraj3.inp b/tests/Fist/regtest-1-2/deca_ala_reftraj3.inp index efaaa0ad2a..db07627663 100644 --- a/tests/Fist/regtest-1-2/deca_ala_reftraj3.inp +++ b/tests/Fist/regtest-1-2/deca_ala_reftraj3.inp @@ -1,16 +1,42 @@ -#CPQA DEPENDS deca_ala4.inp +&GLOBAL + PRINT_LEVEL LOW + PROJECT deca_ala_ref3 + RUN_TYPE md +&END GLOBAL +&MOTION + &MD + ENSEMBLE REFTRAJ + STEPS 11 + &REFTRAJ + CELL_FILE_NAME deca_ala4-1.cell + EVAL ENERGY_FORCES + FIRST_SNAPSHOT 3 + LAST_SNAPSHOT 11 + STRIDE 3 + TRAJ_FILE_NAME deca_ala4-pos-1.xyz + VARIABLE_VOLUME + &END REFTRAJ + &END MD + &PRINT + &TRAJECTORY + FILENAME =reftraj2.xyz + &END TRAJECTORY + &END PRINT +&END MOTION + +#CPQA DEPENDS deca_ala4.inp &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/deca_ala.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/deca_ala.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 29 &END EWALD &END POISSON @@ -21,34 +47,9 @@ &END CELL &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../sample_pdb/deca_ala.pdb COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/deca_ala.pdb PARA_RES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT deca_ala_ref3 - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE REFTRAJ - STEPS 11 - &REFTRAJ - TRAJ_FILE_NAME deca_ala4-pos-1.xyz - CELL_FILE_NAME deca_ala4-1.cell - VARIABLE_VOLUME - FIRST_SNAPSHOT 3 - LAST_SNAPSHOT 11 - STRIDE 3 - EVAL ENERGY_FORCES - &END - &END MD - &PRINT - &TRAJECTORY - FILENAME =reftraj2.xyz - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-1-2/deca_ala_reftraj3_deprecated.inp b/tests/Fist/regtest-1-2/deca_ala_reftraj3_deprecated.inp index 6445df68fa..1a694cca4d 100644 --- a/tests/Fist/regtest-1-2/deca_ala_reftraj3_deprecated.inp +++ b/tests/Fist/regtest-1-2/deca_ala_reftraj3_deprecated.inp @@ -1,16 +1,42 @@ -#CPQA DEPENDS deca_ala4.inp +&GLOBAL + PRINT_LEVEL LOW + PROJECT deca_ala_ref3 + RUN_TYPE md +&END GLOBAL +&MOTION + &MD + ENSEMBLE REFTRAJ + STEPS 11 + &REFTRAJ + CELL_FILE_NAME deca_ala4-1.cell + EVAL_FORCES T + FIRST_SNAPSHOT 3 + LAST_SNAPSHOT 11 + STRIDE 3 + TRAJ_FILE_NAME deca_ala4-pos-1.xyz + VARIABLE_VOLUME + &END REFTRAJ + &END MD + &PRINT + &TRAJECTORY + FILENAME =reftraj2.xyz + &END TRAJECTORY + &END PRINT +&END MOTION + +#CPQA DEPENDS deca_ala4.inp &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/deca_ala.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/deca_ala.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 29 &END EWALD &END POISSON @@ -21,34 +47,9 @@ &END CELL &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../sample_pdb/deca_ala.pdb COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/deca_ala.pdb PARA_RES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT deca_ala_ref3 - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE REFTRAJ - STEPS 11 - &REFTRAJ - TRAJ_FILE_NAME deca_ala4-pos-1.xyz - CELL_FILE_NAME deca_ala4-1.cell - VARIABLE_VOLUME - FIRST_SNAPSHOT 3 - LAST_SNAPSHOT 11 - STRIDE 3 - EVAL_FORCES T - &END - &END MD - &PRINT - &TRAJECTORY - FILENAME =reftraj2.xyz - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-1-2/ethene.inp b/tests/Fist/regtest-1-2/ethene.inp index e030038813..ace3b59202 100644 --- a/tests/Fist/regtest-1-2/ethene.inp +++ b/tests/Fist/regtest-1-2/ethene.inp @@ -1,9 +1,23 @@ +&GLOBAL + PROJECT ethene + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/charmm.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/charmm.pot &CHARGE ATOM CE2 CHARGE -0.42 @@ -15,8 +29,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -27,20 +41,8 @@ ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/ethene.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/ethene.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ethene - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-1-2/h2.inp b/tests/Fist/regtest-1-2/h2.inp index f3bcbaaa61..ade3899590 100644 --- a/tests/Fist/regtest-1-2/h2.inp +++ b/tests/Fist/regtest-1-2/h2.inp @@ -1,17 +1,28 @@ +&GLOBAL + PROJECT h2 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD + &BOND + ATOMS H H + K 1.0 + KIND HARMONIC + R0 [angstrom] 0.74 + &END BOND &CHARGE ATOM H CHARGE 0.0 &END CHARGE - &BOND - ATOMS H H - KIND HARMONIC - K 1.0 - R0 [angstrom] 0.74 - &END BOND &NONBONDED &GENPOT ATOMS H H @@ -20,13 +31,16 @@ &END GENPOT &END NONBONDED &END FORCEFIELD - &POISSON &EWALD EWALD_TYPE NONE &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 10 10 10 @@ -36,28 +50,15 @@ H 0.0 0.0 0.3 H 0.0 0.0 -0.3 &END COORD + &PRINT + &TOPOLOGY_INFO + GENERATE_INFO T + &END TOPOLOGY_INFO + &END PRINT &TOPOLOGY &GENERATE CREATE_MOLECULES T &END GENERATE &END TOPOLOGY - &PRINT - &TOPOLOGY_INFO - GENERATE_INFO T - &END - &END &END SUBSYS - &PRINT - &FORCES - &END - &END PRINT &END FORCE_EVAL -&GLOBAL - PROJECT h2 - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/Fist/regtest-1-2/h2_parse.inp b/tests/Fist/regtest-1-2/h2_parse.inp index 4f9447da11..cfec450d2f 100644 --- a/tests/Fist/regtest-1-2/h2_parse.inp +++ b/tests/Fist/regtest-1-2/h2_parse.inp @@ -1,17 +1,28 @@ +&GLOBAL + PROJECT h2_parse + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD + &BOND + ATOMS H H + K 1.0 + KIND HARMONIC + R0 [angstrom] 0.74 + &END BOND &CHARGE ATOM H CHARGE 0.0 &END CHARGE - &BOND - ATOMS H H - KIND HARMONIC - K 1.0 - R0 [angstrom] 0.74 - &END BOND &NONBONDED &GENPOT ATOMS H H @@ -20,13 +31,16 @@ &END GENPOT &END NONBONDED &END FORCEFIELD - &POISSON &EWALD EWALD_TYPE NONE &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL # parse the exponential format without dot @@ -37,28 +51,15 @@ H 0.0 0.0 0.3 H 0.0 0.0 -0.3 &END COORD + &PRINT + &TOPOLOGY_INFO + GENERATE_INFO T + &END TOPOLOGY_INFO + &END PRINT &TOPOLOGY &GENERATE CREATE_MOLECULES T &END GENERATE &END TOPOLOGY - &PRINT - &TOPOLOGY_INFO - GENERATE_INFO T - &END - &END &END SUBSYS - &PRINT - &FORCES - &END - &END PRINT &END FORCE_EVAL -&GLOBAL - PROJECT h2_parse - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/Fist/regtest-1-2/h2po4.inp b/tests/Fist/regtest-1-2/h2po4.inp index 1953f23c4a..d712979cff 100644 --- a/tests/Fist/regtest-1-2/h2po4.inp +++ b/tests/Fist/regtest-1-2/h2po4.inp @@ -1,14 +1,28 @@ +&GLOBAL + PROJECT h2po4 + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300 + TIMESTEP 1.0 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/h2po4.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/h2po4.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 32 O_SPLINE 6 &END EWALD @@ -19,22 +33,10 @@ ABC 24.1317 24.1317 24.1317 &END CELL &TOPOLOGY - CONN_FILE_NAME ../sample_psf/h2po4.psf CONNECTIVITY UPSF - COORD_FILE_NAME ../sample_pdb/h2po4.pdb + CONN_FILE_NAME ../sample_psf/h2po4.psf COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/h2po4.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2po4 - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 1.0 - TEMPERATURE 300 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-1-2/multi_frag.inp b/tests/Fist/regtest-1-2/multi_frag.inp index d0a122d67e..25d8900340 100644 --- a/tests/Fist/regtest-1-2/multi_frag.inp +++ b/tests/Fist/regtest-1-2/multi_frag.inp @@ -1,14 +1,28 @@ +&GLOBAL + PROJECT multi_frag + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/multi_frag_pot/full.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/multi_frag_pot/full.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 36 O_SPLINE 6 &END EWALD @@ -16,111 +30,99 @@ &END MM &SUBSYS &CELL - ABC 38.2908000 37.8868000 38.0118000 + ABC 38.2908000 37.8868000 38.0118000 &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/multi_frag.pdb - COORDINATE pdb - CONNECTIVITY MOL_SET - &MOL_SET - &MOLECULE - NMOL 1 - CONN_FILE_NAME ../sample_psf/multi_frag_psf/ace.psf - &END - &MOLECULE - NMOL 1 - CONN_FILE_NAME ../sample_psf/multi_frag_psf/ala.psf - &END - &MOLECULE - NMOL 1 - CONN_FILE_NAME ../sample_psf/multi_frag_psf/gly.psf - &END - &MOLECULE - NMOL 1 - CONN_FILE_NAME ../sample_psf/multi_frag_psf/nme.psf - &END - &MOLECULE - NMOL 554 - CONN_FILE_NAME ../sample_psf/multi_frag_psf/meoh.psf - &END - &MERGE_MOLECULES - &BONDS - # BONDS between ACE-ALA-GLY-NME - 5 7 - 15 17 - 22 24 - &END - &ANGLES - 5 7 8 - 15 17 18 - 22 24 25 - 6 5 7 - 5 7 9 - 2 5 7 - 16 15 17 - 15 17 19 - 9 15 17 - 23 22 24 - 22 24 26 - 19 22 24 - &END - &TORSIONS - 6 5 7 8 - 5 7 9 10 - 4 2 5 7 - 3 2 5 7 - 2 5 7 8 - 1 2 5 7 - 16 15 17 18 - 15 17 19 20 - 15 17 19 21 - 10 9 15 17 - 9 15 17 18 - 23 22 24 25 - 22 24 26 27 - 22 24 26 28 - 22 24 26 29 - 21 19 22 24 - 20 19 22 24 - 19 22 24 25 - 5 9 7 8 - 15 19 17 18 - 22 26 24 25 - 6 5 7 9 - 5 7 9 11 - 5 7 9 15 - 2 5 7 9 - 16 15 17 19 - 15 17 19 22 - 11 9 15 17 - 9 15 17 19 - 7 9 15 17 - 23 22 24 26 - 19 22 24 26 - 17 19 22 24 - 2 7 5 6 - 9 17 15 16 - 19 24 22 23 - &END - &END - &END - &END TOPOLOGY &PRINT &TOPOLOGY_INFO - PSF_INFO - &END - &END + PSF_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY MOL_SET + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/multi_frag.pdb + &MOL_SET + &MERGE_MOLECULES + &ANGLES + 5 7 8 + 15 17 18 + 22 24 25 + 6 5 7 + 5 7 9 + 2 5 7 + 16 15 17 + 15 17 19 + 9 15 17 + 23 22 24 + 22 24 26 + 19 22 24 + &END ANGLES + &BONDS + # BONDS between ACE-ALA-GLY-NME + 5 7 + 15 17 + 22 24 + &END BONDS + &TORSIONS + 6 5 7 8 + 5 7 9 10 + 4 2 5 7 + 3 2 5 7 + 2 5 7 8 + 1 2 5 7 + 16 15 17 18 + 15 17 19 20 + 15 17 19 21 + 10 9 15 17 + 9 15 17 18 + 23 22 24 25 + 22 24 26 27 + 22 24 26 28 + 22 24 26 29 + 21 19 22 24 + 20 19 22 24 + 19 22 24 25 + 5 9 7 8 + 15 19 17 18 + 22 26 24 25 + 6 5 7 9 + 5 7 9 11 + 5 7 9 15 + 2 5 7 9 + 16 15 17 19 + 15 17 19 22 + 11 9 15 17 + 9 15 17 19 + 7 9 15 17 + 23 22 24 26 + 19 22 24 26 + 17 19 22 24 + 2 7 5 6 + 9 17 15 16 + 19 24 22 23 + &END TORSIONS + &END MERGE_MOLECULES + &MOLECULE + CONN_FILE_NAME ../sample_psf/multi_frag_psf/ace.psf + NMOL 1 + &END MOLECULE + &MOLECULE + CONN_FILE_NAME ../sample_psf/multi_frag_psf/ala.psf + NMOL 1 + &END MOLECULE + &MOLECULE + CONN_FILE_NAME ../sample_psf/multi_frag_psf/gly.psf + NMOL 1 + &END MOLECULE + &MOLECULE + CONN_FILE_NAME ../sample_psf/multi_frag_psf/nme.psf + NMOL 1 + &END MOLECULE + &MOLECULE + CONN_FILE_NAME ../sample_psf/multi_frag_psf/meoh.psf + NMOL 554 + &END MOLECULE + &END MOL_SET + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT multi_frag - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-1-2/multi_frag_check.inp b/tests/Fist/regtest-1-2/multi_frag_check.inp index e5cd4a2166..eeb4a3b019 100644 --- a/tests/Fist/regtest-1-2/multi_frag_check.inp +++ b/tests/Fist/regtest-1-2/multi_frag_check.inp @@ -1,14 +1,28 @@ +&GLOBAL + PROJECT multi_frag_check + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/multi_frag_pot/full.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/multi_frag_pot/full.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 36 O_SPLINE 6 &END EWALD @@ -16,30 +30,18 @@ &END MM &SUBSYS &CELL - ABC 38.2908000 37.8868000 38.0118000 + ABC 38.2908000 37.8868000 38.0118000 &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/multi_frag.pdb - COORDINATE pdb - CONNECTIVITY PSF - CONN_FILE_NAME ../sample_psf/multi_frag_psf/full.psf - &END TOPOLOGY &PRINT &TOPOLOGY_INFO - PSF_INFO - &END - &END + PSF_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY PSF + CONN_FILE_NAME ../sample_psf/multi_frag_psf/full.psf + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/multi_frag.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT multi_frag_check - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-1-2/multi_psf.inp b/tests/Fist/regtest-1-2/multi_psf.inp index 925cb0370b..e36a5a3a68 100644 --- a/tests/Fist/regtest-1-2/multi_psf.inp +++ b/tests/Fist/regtest-1-2/multi_psf.inp @@ -1,14 +1,28 @@ +&GLOBAL + PROJECT multi_psf + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/full_system.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/full_system.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 36 O_SPLINE 6 &END EWALD @@ -16,39 +30,27 @@ &END MM &SUBSYS &CELL - ABC 34.2920000 34.0500000 34.4732000 + ABC 34.2920000 34.0500000 34.4732000 &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/full_system.pdb - COORDINATE pdb - CONNECTIVITY MOL_SET - &MOL_SET - &MOLECULE - NMOL 1 - CONN_FILE_NAME ../sample_psf/solute1.psf - &END - &MOLECULE - NMOL 145 - CONN_FILE_NAME ../sample_psf/solvent.psf - &END - &END - &END TOPOLOGY &PRINT &TOPOLOGY_INFO - PSF_INFO - &END - &END + PSF_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY MOL_SET + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/full_system.pdb + &MOL_SET + &MOLECULE + CONN_FILE_NAME ../sample_psf/solute1.psf + NMOL 1 + &END MOLECULE + &MOLECULE + CONN_FILE_NAME ../sample_psf/solvent.psf + NMOL 145 + &END MOLECULE + &END MOL_SET + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT multi_psf - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-1-2/water32_hbonds_2.inp b/tests/Fist/regtest-1-2/water32_hbonds_2.inp index 61fb049379..36abaa423f 100644 --- a/tests/Fist/regtest-1-2/water32_hbonds_2.inp +++ b/tests/Fist/regtest-1-2/water32_hbonds_2.inp @@ -1,3 +1,23 @@ +&GLOBAL + PROJECT water32_hbonds_2 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &HBONDS + ATOM_TYPE O + TARGETS 2.2 + &END HBONDS + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD Fist &MM @@ -22,29 +42,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD @@ -55,120 +75,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water32_hbonds_2 - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &HBONDS - ATOM_TYPE O - TARGETS 2.2 - &END - &END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-1-2/water_3.inp b/tests/Fist/regtest-1-2/water_3.inp index e104c2bc7b..f2c11d0e00 100644 --- a/tests/Fist/regtest-1-2/water_3.inp +++ b/tests/Fist/regtest-1-2/water_3.inp @@ -1,9 +1,23 @@ +&GLOBAL + PROJECT water_3 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -15,8 +29,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE pme ALPHA .44 + EWALD_TYPE pme NS_MAX 25 &END EWALD &END POISSON @@ -26,20 +40,8 @@ ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_2.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_2.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_3 - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-1-2/water_3_dist.inp b/tests/Fist/regtest-1-2/water_3_dist.inp index c3a41c253b..72a9fd1596 100644 --- a/tests/Fist/regtest-1-2/water_3_dist.inp +++ b/tests/Fist/regtest-1-2/water_3_dist.inp @@ -1,9 +1,40 @@ +&GLOBAL + PROJECT water_3_dist + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &COLLECTIVE + COLVAR 1 + MOLECULE 1 + TARGET 1.8897268 + &END COLLECTIVE + &COLLECTIVE + COLVAR 2 + MOLECULE 1 + TARGET 1.8897268 + &END COLLECTIVE + &COLLECTIVE + COLVAR 3 + MOLECULE 1 + TARGET 3.0859239 + &END COLLECTIVE + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -15,8 +46,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE pme ALPHA .44 + EWALD_TYPE pme NS_MAX 25 &END EWALD &END POISSON @@ -41,37 +72,8 @@ &END DISTANCE &END COLVAR &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_2.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_2.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_3_dist - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &COLLECTIVE - TARGET 1.8897268 - MOLECULE 1 - COLVAR 1 - &END COLLECTIVE - &COLLECTIVE - TARGET 1.8897268 - MOLECULE 1 - COLVAR 2 - &END COLLECTIVE - &COLLECTIVE - TARGET 3.0859239 - MOLECULE 1 - COLVAR 3 - &END COLLECTIVE - &END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-1-2/water_3_g3x3.inp b/tests/Fist/regtest-1-2/water_3_g3x3.inp index ba85cedf6d..13689818ca 100644 --- a/tests/Fist/regtest-1-2/water_3_g3x3.inp +++ b/tests/Fist/regtest-1-2/water_3_g3x3.inp @@ -1,9 +1,30 @@ +&GLOBAL + PROJECT water_3_g3x3 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -15,8 +36,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE pme ALPHA .44 + EWALD_TYPE pme NS_MAX 25 &END EWALD &END POISSON @@ -26,27 +47,8 @@ ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_2.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_2.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_3_g3x3 - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-1-2/water_hbonds_dist.inp b/tests/Fist/regtest-1-2/water_hbonds_dist.inp index e4ba991edb..44d3e3527c 100644 --- a/tests/Fist/regtest-1-2/water_hbonds_dist.inp +++ b/tests/Fist/regtest-1-2/water_hbonds_dist.inp @@ -1,9 +1,27 @@ +&GLOBAL + PROJECT water_hbonds_dist + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &HBONDS + &END HBONDS + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -15,8 +33,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE pme ALPHA .44 + EWALD_TYPE pme NS_MAX 25 &END EWALD &END POISSON @@ -25,30 +43,14 @@ &CELL ABC 24.955 24.955 24.955 &END CELL + &PRINT + &TOPOLOGY_INFO + PDB_INFO + &END TOPOLOGY_INFO + &END PRINT &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_2.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_2.pdb &END TOPOLOGY - &PRINT - &TOPOLOGY_INFO - PDB_INFO - &END - &END &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_hbonds_dist - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &HBONDS - &END - &END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-1-2/water_intern.inp b/tests/Fist/regtest-1-2/water_intern.inp index 65ab79fbf3..d76dfc488b 100644 --- a/tests/Fist/regtest-1-2/water_intern.inp +++ b/tests/Fist/regtest-1-2/water_intern.inp @@ -1,9 +1,24 @@ +&GLOBAL + PROJECT water_intern + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 3 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + DO_NONBONDED F + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -12,7 +27,6 @@ ATOM HT CHARGE 0.4238 &END CHARGE - DO_NONBONDED F &END FORCEFIELD &POISSON &EWALD @@ -21,28 +35,16 @@ &END POISSON &PRINT &DERIVATIVES - &END - &END + &END DERIVATIVES + &END PRINT &END MM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_1.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_intern - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 3 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-1-3/1atom_multipole.inp b/tests/Fist/regtest-1-3/1atom_multipole.inp index ee5f41a9ae..7691b8f407 100644 --- a/tests/Fist/regtest-1-3/1atom_multipole.inp +++ b/tests/Fist/regtest-1-3/1atom_multipole.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT 1atom_multipole + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Fist &MM @@ -8,46 +13,42 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 0.0 - SIGMA 1.0 RCUT 15.0 + SIGMA 1.0 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD + ALPHA 0.1 + EWALD_TYPE ewald + GMAX 71 &MULTIPOLES MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - EWALD_TYPE ewald - ALPHA 0.1 - GMAX 71 + &END MULTIPOLES &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 20. 20. 20. &END CELL &COORD - O 0.000 0.000 0.000 + O 0.000 0.000 0.000 &END COORD &MULTIPOLES - &DIPOLES - 10.5 2.0 3.0 - &END - &END + &DIPOLES + 10.5 2.0 3.0 + &END DIPOLES + &END MULTIPOLES &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT 1atom_multipole - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/Fist/regtest-1-3/H+.inp b/tests/Fist/regtest-1-3/H+.inp index 79b3978454..dd7dbd3d85 100644 --- a/tests/Fist/regtest-1-3/H+.inp +++ b/tests/Fist/regtest-1-3/H+.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL HIGH + PROJECT H+ + RUN_TYPE energy +&END GLOBAL + &FORCE_EVAL METHOD FIST &MM @@ -8,23 +14,23 @@ &END CHARGE &NONBONDED &LENNARD-JONES - ATOMS H H - EPSILON [kjmol] 0.0 - SIGMA [angstrom] 5.0 - RCUT 10.0 + ATOMS H H + EPSILON [kjmol] 0.0 + RCUT 10.0 + SIGMA [angstrom] 5.0 &END LENNARD-JONES - &END + &END NONBONDED &END FORCEFIELD &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 100 O_SPLINE 6 &END EWALD - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &END POISSON + &END POISSON &END MM &SUBSYS &CELL @@ -32,12 +38,7 @@ PERIODIC NONE &END CELL &COORD -H 0.0 0.0 0.0 - &END + H 0.0 0.0 0.0 + &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H+ - RUN_TYPE energy - PRINT_LEVEL HIGH -&END GLOBAL diff --git a/tests/Fist/regtest-1-3/TNF2.inp b/tests/Fist/regtest-1-3/TNF2.inp index 7c31dab15a..071a92d948 100644 --- a/tests/Fist/regtest-1-3/TNF2.inp +++ b/tests/Fist/regtest-1-3/TNF2.inp @@ -1,106 +1,88 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT TNF2 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1000 + MINIMIZER BFGS + &END GEO_OPT + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD -##################################################### + ##################################################### + &BEND + ATOMS F C F + K [kjmol*rad^-2] 390.5 + THETA0 [deg] 107.1 + &END BEND + &BEND + ATOMS F C S + K [kjmol*rad^-2] 347. + THETA0 [deg] 111.8 + &END BEND + &BEND + ATOMS C S O + K [kjmol*rad^-2] 435. + THETA0 [deg] 102.6 + &END BEND + &BEND + ATOMS O S O + K [kjmol*rad^-2] 484.5 + THETA0 [deg] 118.5 + &END BEND + &BEND + ATOMS S N S + K [kjmol*rad^-2] 335.5 + THETA0 [deg] 125.6 + &END BEND + &BEND + ATOMS O S N + K [kjmol*rad^-2] 394.5 + THETA0 [deg] 113.6 + &END BEND + &BEND + ATOMS N S C + K [kjmol*rad^-2] 408. + THETA0 [deg] 100.2 + &END BEND + ##################################################### &BOND - ATOMS C F - KIND CHARMM - K [kjmol*angstrom^-2] 1848.5 - R0 [angstrom] 1.323 + ATOMS C F + K [kjmol*angstrom^-2] 1848.5 + KIND CHARMM + R0 [angstrom] 1.323 &END BOND &BOND - ATOMS C S - KIND CHARMM - K [kjmol*angstrom^-2] 985. - R0 [angstrom] 1.818 + ATOMS C S + K [kjmol*angstrom^-2] 985. + KIND CHARMM + R0 [angstrom] 1.818 &END BOND &BOND - ATOMS S O - KIND CHARMM - K [kjmol*angstrom^-2] 2665.5 - R0 [angstrom] 1.442 + ATOMS S O + K [kjmol*angstrom^-2] 2665.5 + KIND CHARMM + R0 [angstrom] 1.442 &END BOND &BOND - ATOMS S N - KIND CHARMM - K [kjmol*angstrom^-2] 1556.5 - R0 [angstrom] 1.570 + ATOMS S N + K [kjmol*angstrom^-2] 1556.5 + KIND CHARMM + R0 [angstrom] 1.570 &END BOND -##################################################### - &BEND - ATOMS F C F - K [kjmol*rad^-2] 390.5 - THETA0 [deg] 107.1 - &END BEND - &BEND - ATOMS F C S - K [kjmol*rad^-2] 347. - THETA0 [deg] 111.8 - &END BEND - &BEND - ATOMS C S O - K [kjmol*rad^-2] 435. - THETA0 [deg] 102.6 - &END BEND - &BEND - ATOMS O S O - K [kjmol*rad^-2] 484.5 - THETA0 [deg] 118.5 - &END BEND - &BEND - ATOMS S N S - K [kjmol*rad^-2] 335.5 - THETA0 [deg] 125.6 - &END BEND - &BEND - ATOMS O S N - K [kjmol*rad^-2] 394.5 - THETA0 [deg] 113.6 - &END BEND - &BEND - ATOMS N S C - K [kjmol*rad^-2] 408. - THETA0 [deg] 100.2 - &END BEND -##################################################### - &TORSION - ATOMS F C S O - K [kjmol] .725500 - PHI0 [deg] 0.00 - M 3 - &END TORSION - &TORSION - ATOMS S N S O - K [kjmol] -0.0075 - PHI0 [deg] 0.00 - M 3 - &END TORSION - &TORSION - ATOMS F C S N - K [kjmol] .661 - PHI0 [deg] 0.00 - M 3 - &END TORSION - &TORSION - ATOMS S N S C - K [kjmol] 16.3865 - PHI0 [deg] 0.00 - M 1 - &END TORSION - &TORSION - ATOMS S N S C - K [kjmol] -5.21 - PHI0 [deg] 180.00 - M 2 - &END TORSION - &TORSION - ATOMS S N S C - K [kjmol] -1.5975 - PHI0 [deg] 0.00 - M 3 - &END TORSION -##################################################### + ##################################################### &CHARGE ATOM F CHARGE -0.16 @@ -121,105 +103,142 @@ ATOM N CHARGE -0.66 &END CHARGE -##################################################### + ##################################################### &NONBONDED &LENNARD-JONES - ATOMS F C + ATOMS F C EPSILON [kjmol] .98982054939266642808 - SIGMA [angstrom] 3.225 - RCUT 9.0 + RCUT 9.0 + SIGMA [angstrom] 3.225 &END LENNARD-JONES &LENNARD-JONES - ATOMS F F + ATOMS F F EPSILON [kjmol] .88700000000000000000 - SIGMA [angstrom] 2.95 - RCUT 9.0 + RCUT 9.0 + SIGMA [angstrom] 2.95 &END LENNARD-JONES &LENNARD-JONES - ATOMS C C - EPSILON [kjmol] 1.10456000000000000000 - SIGMA [angstrom] 3.50 - RCUT 9.0 + ATOMS C C + EPSILON [kjmol] 1.10456000000000000000 + RCUT 9.0 + SIGMA [angstrom] 3.50 &END LENNARD-JONES &LENNARD-JONES - ATOMS F S - EPSILON [kjmol] 1.92644958407947961536 - SIGMA [angstrom] 3.250 - RCUT 9.0 + ATOMS F S + EPSILON [kjmol] 1.92644958407947961536 + RCUT 9.0 + SIGMA [angstrom] 3.250 &END LENNARD-JONES &LENNARD-JONES - ATOMS F O - EPSILON [kjmol] 1.76562020831208204652 - SIGMA [angstrom] 2.955 - RCUT 9.0 + ATOMS F O + EPSILON [kjmol] 1.76562020831208204652 + RCUT 9.0 + SIGMA [angstrom] 2.955 &END LENNARD-JONES &LENNARD-JONES - ATOMS C S - EPSILON [kjmol] 2.14976255433012880448 - SIGMA [angstrom] 3.525 - RCUT 9.0 + ATOMS C S + EPSILON [kjmol] 2.14976255433012880448 + RCUT 9.0 + SIGMA [angstrom] 3.525 &END LENNARD-JONES &LENNARD-JONES - ATOMS C O - EPSILON [kjmol] 1.97028992627988635308 - SIGMA [angstrom] 3.230 - RCUT 9.0 + ATOMS C O + EPSILON [kjmol] 1.97028992627988635308 + RCUT 9.0 + SIGMA [angstrom] 3.230 &END LENNARD-JONES &LENNARD-JONES - ATOMS S S + ATOMS S S EPSILON [kjmol] 4.18400000000000000000 - SIGMA [angstrom] 3.55 - RCUT 9.0 + RCUT 9.0 + SIGMA [angstrom] 3.55 &END LENNARD-JONES &LENNARD-JONES - ATOMS S O - EPSILON [kjmol] 3.83469934153904691748 - SIGMA [angstrom] 3.255 - RCUT 9.0 + ATOMS S O + EPSILON [kjmol] 3.83469934153904691748 + RCUT 9.0 + SIGMA [angstrom] 3.255 &END LENNARD-JONES &LENNARD-JONES - ATOMS O O - EPSILON [kjmol] 3.51456000000000000000 - SIGMA [angstrom] 2.96 - RCUT 9.0 + ATOMS O O + EPSILON [kjmol] 3.51456000000000000000 + RCUT 9.0 + SIGMA [angstrom] 2.96 &END LENNARD-JONES &LENNARD-JONES - ATOMS N N - EPSILON [kjmol] 2.84512000000000000000 - SIGMA [angstrom] 3.25 - RCUT 9.0 + ATOMS N N + EPSILON [kjmol] 2.84512000000000000000 + RCUT 9.0 + SIGMA [angstrom] 3.25 &END LENNARD-JONES &LENNARD-JONES - ATOMS N C - EPSILON [kjmol] 1.77273961630014914040 - SIGMA [angstrom] 3.375 - RCUT 9.0 + ATOMS N C + EPSILON [kjmol] 1.77273961630014914040 + RCUT 9.0 + SIGMA [angstrom] 3.375 &END LENNARD-JONES &LENNARD-JONES - ATOMS N F - EPSILON [kjmol] 1.58859102351738095168 - SIGMA [angstrom] 3.10 - RCUT 9.0 + ATOMS N F + EPSILON [kjmol] 1.58859102351738095168 + RCUT 9.0 + SIGMA [angstrom] 3.10 &END LENNARD-JONES &LENNARD-JONES - ATOMS N S - EPSILON [kjmol] 3.45021478751685834808 - SIGMA [angstrom] 3.40 - RCUT 9.0 + ATOMS N S + EPSILON [kjmol] 3.45021478751685834808 + RCUT 9.0 + SIGMA [angstrom] 3.40 &END LENNARD-JONES &LENNARD-JONES - ATOMS N O - EPSILON [kjmol] 3.16217408553039660128 - SIGMA [angstrom] 3.105 - RCUT 9.0 + ATOMS N O + EPSILON [kjmol] 3.16217408553039660128 + RCUT 9.0 + SIGMA [angstrom] 3.105 &END LENNARD-JONES &END NONBONDED -##################################################### + ##################################################### + &TORSION + ATOMS F C S O + K [kjmol] .725500 + M 3 + PHI0 [deg] 0.00 + &END TORSION + &TORSION + ATOMS S N S O + K [kjmol] -0.0075 + M 3 + PHI0 [deg] 0.00 + &END TORSION + &TORSION + ATOMS F C S N + K [kjmol] .661 + M 3 + PHI0 [deg] 0.00 + &END TORSION + &TORSION + ATOMS S N S C + K [kjmol] 16.3865 + M 1 + PHI0 [deg] 0.00 + &END TORSION + &TORSION + ATOMS S N S C + K [kjmol] -5.21 + M 2 + PHI0 [deg] 180.00 + &END TORSION + &TORSION + ATOMS S N S C + K [kjmol] -1.5975 + M 3 + PHI0 [deg] 0.00 + &END TORSION + ##################################################### &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -230,34 +249,17 @@ ABC 10.0 10.0 10.0 &END CELL &TOPOLOGY + CONNECTIVITY GENERATE COORDINATE XYZ COORD_FILE_NAME ../sample_xyz/TNF2.xyz - CONNECTIVITY GENERATE + &DUMP_PDB + &END DUMP_PDB + &DUMP_PSF + &END DUMP_PSF &GENERATE CREATE_MOLECULES REORDER - &END - &DUMP_PDB - &END - &DUMP_PSF - &END + &END GENERATE &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT TNF2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD - &GEO_OPT - MAX_ITER 1000 - MINIMIZER BFGS - &END -&END MOTION diff --git a/tests/Fist/regtest-1-3/TNF2_OPLS.inp b/tests/Fist/regtest-1-3/TNF2_OPLS.inp index 666c94389c..6b4a86e504 100644 --- a/tests/Fist/regtest-1-3/TNF2_OPLS.inp +++ b/tests/Fist/regtest-1-3/TNF2_OPLS.inp @@ -1,106 +1,82 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT TNF2 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1000 + MINIMIZER BFGS + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD -##################################################### + ##################################################### + &BEND + ATOMS F C F + K [kjmol*rad^-2] 390.5 + THETA0 [deg] 107.1 + &END BEND + &BEND + ATOMS F C S + K [kjmol*rad^-2] 347. + THETA0 [deg] 111.8 + &END BEND + &BEND + ATOMS C S O + K [kjmol*rad^-2] 435. + THETA0 [deg] 102.6 + &END BEND + &BEND + ATOMS O S O + K [kjmol*rad^-2] 484.5 + THETA0 [deg] 118.5 + &END BEND + &BEND + ATOMS S N S + K [kjmol*rad^-2] 335.5 + THETA0 [deg] 125.6 + &END BEND + &BEND + ATOMS O S N + K [kjmol*rad^-2] 394.5 + THETA0 [deg] 113.6 + &END BEND + &BEND + ATOMS N S C + K [kjmol*rad^-2] 408. + THETA0 [deg] 100.2 + &END BEND + ##################################################### &BOND - ATOMS C F - KIND CHARMM - K [kjmol*angstrom^-2] 1848.5 - R0 [angstrom] 1.323 + ATOMS C F + K [kjmol*angstrom^-2] 1848.5 + KIND CHARMM + R0 [angstrom] 1.323 &END BOND &BOND - ATOMS C S - KIND CHARMM - K [kjmol*angstrom^-2] 985. - R0 [angstrom] 1.818 + ATOMS C S + K [kjmol*angstrom^-2] 985. + KIND CHARMM + R0 [angstrom] 1.818 &END BOND &BOND - ATOMS S O - KIND CHARMM - K [kjmol*angstrom^-2] 2665.5 - R0 [angstrom] 1.442 + ATOMS S O + K [kjmol*angstrom^-2] 2665.5 + KIND CHARMM + R0 [angstrom] 1.442 &END BOND &BOND - ATOMS S N - KIND CHARMM - K [kjmol*angstrom^-2] 1556.5 - R0 [angstrom] 1.570 + ATOMS S N + K [kjmol*angstrom^-2] 1556.5 + KIND CHARMM + R0 [angstrom] 1.570 &END BOND -##################################################### - &BEND - ATOMS F C F - K [kjmol*rad^-2] 390.5 - THETA0 [deg] 107.1 - &END BEND - &BEND - ATOMS F C S - K [kjmol*rad^-2] 347. - THETA0 [deg] 111.8 - &END BEND - &BEND - ATOMS C S O - K [kjmol*rad^-2] 435. - THETA0 [deg] 102.6 - &END BEND - &BEND - ATOMS O S O - K [kjmol*rad^-2] 484.5 - THETA0 [deg] 118.5 - &END BEND - &BEND - ATOMS S N S - K [kjmol*rad^-2] 335.5 - THETA0 [deg] 125.6 - &END BEND - &BEND - ATOMS O S N - K [kjmol*rad^-2] 394.5 - THETA0 [deg] 113.6 - &END BEND - &BEND - ATOMS N S C - K [kjmol*rad^-2] 408. - THETA0 [deg] 100.2 - &END BEND -##################################################### - &TORSION - ATOMS F C S O - K [kjmol] .725500 - M 3 - KIND OPLS - &END TORSION - &TORSION - ATOMS S N S O - K [kjmol] -0.0075 - M 3 - KIND OPLS - &END TORSION - &TORSION - ATOMS F C S N - K [kjmol] .661 - M 3 - KIND OPLS - &END TORSION - &TORSION - ATOMS S N S C - K [kjmol] 16.3865 - M 1 - KIND OPLS - &END TORSION - &TORSION - ATOMS S N S C - K [kjmol] -5.21 - M 2 - KIND OPLS - &END TORSION - &TORSION - ATOMS S N S C - K [kjmol] -1.5975 - M 3 - KIND OPLS - &END TORSION -##################################################### + ##################################################### &CHARGE ATOM F CHARGE -0.16 @@ -121,105 +97,142 @@ ATOM N CHARGE -0.66 &END CHARGE -##################################################### + ##################################################### &NONBONDED &LENNARD-JONES - ATOMS F C + ATOMS F C EPSILON [kjmol] .98982054939266642808 - SIGMA [angstrom] 3.225 - RCUT 9.0 + RCUT 9.0 + SIGMA [angstrom] 3.225 &END LENNARD-JONES &LENNARD-JONES - ATOMS F F + ATOMS F F EPSILON [kjmol] .88700000000000000000 - SIGMA [angstrom] 2.95 - RCUT 9.0 + RCUT 9.0 + SIGMA [angstrom] 2.95 &END LENNARD-JONES &LENNARD-JONES - ATOMS C C - EPSILON [kjmol] 1.10456000000000000000 - SIGMA [angstrom] 3.50 - RCUT 9.0 + ATOMS C C + EPSILON [kjmol] 1.10456000000000000000 + RCUT 9.0 + SIGMA [angstrom] 3.50 &END LENNARD-JONES &LENNARD-JONES - ATOMS F S - EPSILON [kjmol] 1.92644958407947961536 - SIGMA [angstrom] 3.250 - RCUT 9.0 + ATOMS F S + EPSILON [kjmol] 1.92644958407947961536 + RCUT 9.0 + SIGMA [angstrom] 3.250 &END LENNARD-JONES &LENNARD-JONES - ATOMS F O - EPSILON [kjmol] 1.76562020831208204652 - SIGMA [angstrom] 2.955 - RCUT 9.0 + ATOMS F O + EPSILON [kjmol] 1.76562020831208204652 + RCUT 9.0 + SIGMA [angstrom] 2.955 &END LENNARD-JONES &LENNARD-JONES - ATOMS C S - EPSILON [kjmol] 2.14976255433012880448 - SIGMA [angstrom] 3.525 - RCUT 9.0 + ATOMS C S + EPSILON [kjmol] 2.14976255433012880448 + RCUT 9.0 + SIGMA [angstrom] 3.525 &END LENNARD-JONES &LENNARD-JONES - ATOMS C O - EPSILON [kjmol] 1.97028992627988635308 - SIGMA [angstrom] 3.230 - RCUT 9.0 + ATOMS C O + EPSILON [kjmol] 1.97028992627988635308 + RCUT 9.0 + SIGMA [angstrom] 3.230 &END LENNARD-JONES &LENNARD-JONES - ATOMS S S + ATOMS S S EPSILON [kjmol] 4.18400000000000000000 - SIGMA [angstrom] 3.55 - RCUT 9.0 + RCUT 9.0 + SIGMA [angstrom] 3.55 &END LENNARD-JONES &LENNARD-JONES - ATOMS S O - EPSILON [kjmol] 3.83469934153904691748 - SIGMA [angstrom] 3.255 - RCUT 9.0 + ATOMS S O + EPSILON [kjmol] 3.83469934153904691748 + RCUT 9.0 + SIGMA [angstrom] 3.255 &END LENNARD-JONES &LENNARD-JONES - ATOMS O O - EPSILON [kjmol] 3.51456000000000000000 - SIGMA [angstrom] 2.96 - RCUT 9.0 + ATOMS O O + EPSILON [kjmol] 3.51456000000000000000 + RCUT 9.0 + SIGMA [angstrom] 2.96 &END LENNARD-JONES &LENNARD-JONES - ATOMS N N - EPSILON [kjmol] 2.84512000000000000000 - SIGMA [angstrom] 3.25 - RCUT 9.0 + ATOMS N N + EPSILON [kjmol] 2.84512000000000000000 + RCUT 9.0 + SIGMA [angstrom] 3.25 &END LENNARD-JONES &LENNARD-JONES - ATOMS N C - EPSILON [kjmol] 1.77273961630014914040 - SIGMA [angstrom] 3.375 - RCUT 9.0 + ATOMS N C + EPSILON [kjmol] 1.77273961630014914040 + RCUT 9.0 + SIGMA [angstrom] 3.375 &END LENNARD-JONES &LENNARD-JONES - ATOMS N F - EPSILON [kjmol] 1.58859102351738095168 - SIGMA [angstrom] 3.10 - RCUT 9.0 + ATOMS N F + EPSILON [kjmol] 1.58859102351738095168 + RCUT 9.0 + SIGMA [angstrom] 3.10 &END LENNARD-JONES &LENNARD-JONES - ATOMS N S - EPSILON [kjmol] 3.45021478751685834808 - SIGMA [angstrom] 3.40 - RCUT 9.0 + ATOMS N S + EPSILON [kjmol] 3.45021478751685834808 + RCUT 9.0 + SIGMA [angstrom] 3.40 &END LENNARD-JONES &LENNARD-JONES - ATOMS N O - EPSILON [kjmol] 3.16217408553039660128 - SIGMA [angstrom] 3.105 - RCUT 9.0 + ATOMS N O + EPSILON [kjmol] 3.16217408553039660128 + RCUT 9.0 + SIGMA [angstrom] 3.105 &END LENNARD-JONES &END NONBONDED -##################################################### + ##################################################### + &TORSION + ATOMS F C S O + K [kjmol] .725500 + KIND OPLS + M 3 + &END TORSION + &TORSION + ATOMS S N S O + K [kjmol] -0.0075 + KIND OPLS + M 3 + &END TORSION + &TORSION + ATOMS F C S N + K [kjmol] .661 + KIND OPLS + M 3 + &END TORSION + &TORSION + ATOMS S N S C + K [kjmol] 16.3865 + KIND OPLS + M 1 + &END TORSION + &TORSION + ATOMS S N S C + K [kjmol] -5.21 + KIND OPLS + M 2 + &END TORSION + &TORSION + ATOMS S N S C + K [kjmol] -1.5975 + KIND OPLS + M 3 + &END TORSION + ##################################################### &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -230,28 +243,17 @@ ABC 10.0 10.0 10.0 &END CELL &TOPOLOGY + CONNECTIVITY GENERATE COORDINATE XYZ COORD_FILE_NAME ../sample_xyz/TNF2.xyz - CONNECTIVITY GENERATE + &DUMP_PDB + &END DUMP_PDB + &DUMP_PSF + &END DUMP_PSF &GENERATE CREATE_MOLECULES REORDER - &END - &DUMP_PDB - &END - &DUMP_PSF - &END + &END GENERATE &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT TNF2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1000 - MINIMIZER BFGS - &END -&END MOTION diff --git a/tests/Fist/regtest-1-3/deca_ala_include.inp b/tests/Fist/regtest-1-3/deca_ala_include.inp index b4ff71358f..e48e0ee996 100644 --- a/tests/Fist/regtest-1-3/deca_ala_include.inp +++ b/tests/Fist/regtest-1-3/deca_ala_include.inp @@ -1,13 +1,15 @@ -&FORCE_EVAL - METHOD FIST - @INCLUDE "deca_ala_mm_section.txt" - @INCLUDE deca_ala_subsys_section.txt -&END FORCE_EVAL &GLOBAL - PROJECT deca_ala_include PRINT_LEVEL LOW + PROJECT deca_ala_include RUN_TYPE md &END GLOBAL + &MOTION - @INCLUDE 'deca_ala_md_section.txt' +@INCLUDE 'deca_ala_md_section.txt' &END MOTION + +&FORCE_EVAL + METHOD FIST +@INCLUDE "deca_ala_mm_section.txt" +@INCLUDE deca_ala_subsys_section.txt +&END FORCE_EVAL diff --git a/tests/Fist/regtest-1-3/ef.inp b/tests/Fist/regtest-1-3/ef.inp index 19d04c51af..fce3e23183 100644 --- a/tests/Fist/regtest-1-3/ef.inp +++ b/tests/Fist/regtest-1-3/ef.inp @@ -1,46 +1,51 @@ +&GLOBAL + PRINT_LEVEL DEBUG + PROJECT ef + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &NEIGHBOR_LISTS - VERLET_SKIN 0.0 - &END &FORCEFIELD + MULTIPLE_POTENTIAL &CHARGE ATOM C CHARGE 0 &END CHARGE - - &SPLINE - EMAX_SPLINE 3.5 - EMAX_ACCURACY 3.5 - RCUT_NB [bohr] 7.0 - &END SPLINE - MULTIPLE_POTENTIAL &NONBONDED - &TERSOFF - ATOMS C C - A 1.3936E3 - B 3.467E2 - lambda1 3.4879 - lambda2 2.2119 - alpha 0.00 - beta 1.5724E-7 - n 7.2751E-1 - c 3.8049E4 - d 4.384 - h -5.7058E-1 - lambda3 0.0000 - bigR 1.95 - bigD 0.15 - RCUT [angstrom] 10.0 - &END &LENNARD-JONES ATOMS C C EPSILON [K_e] 120 SIGMA [angstrom] 3.41 &END LENNARD-JONES + &TERSOFF + A 1.3936E3 + ALPHA 0.00 + ATOMS C C + B 3.467E2 + BETA 1.5724E-7 + BIGD 0.15 + BIGR 1.95 + C 3.8049E4 + D 4.384 + H -5.7058E-1 + LAMBDA1 3.4879 + LAMBDA2 2.2119 + LAMBDA3 0.0000 + N 7.2751E-1 + RCUT [angstrom] 10.0 + &END TERSOFF &END NONBONDED + &SPLINE + EMAX_ACCURACY 3.5 + EMAX_SPLINE 3.5 + RCUT_NB [bohr] 7.0 + &END SPLINE &END FORCEFIELD + &NEIGHBOR_LISTS + VERLET_SKIN 0.0 + &END NEIGHBOR_LISTS &POISSON &EWALD EWALD_TYPE NONE @@ -48,8 +53,8 @@ &END POISSON &PRINT &NEIGHBOR_LISTS - &END - &END + &END NEIGHBOR_LISTS + &END PRINT &END MM &SUBSYS &CELL @@ -61,11 +66,6 @@ &END COORD &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ef - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL DEBUG -&END GLOBAL diff --git a/tests/Fist/regtest-1-3/h2o-32-g3x3-mult.inp b/tests/Fist/regtest-1-3/h2o-32-g3x3-mult.inp index fde5959cd1..2cf7c6c075 100644 --- a/tests/Fist/regtest-1-3/h2o-32-g3x3-mult.inp +++ b/tests/Fist/regtest-1-3/h2o-32-g3x3-mult.inp @@ -1,3 +1,40 @@ +&GLOBAL + PROJECT h2o-32-g3x3-mult + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLNAME H2O + &END G3X3 + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLNAME HOH + &END G3X3 + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLNAME WAT + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &END MD + &PRINT + &RESTART + COMMON_ITERATION_LEVELS 100 + FILENAME MOLECULE + &END RESTART + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Fist &MM @@ -22,29 +59,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD @@ -55,141 +92,106 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 HOH - H 4.272 -0.052 1.232 HOH - H 4.044 -0.760 2.641 HOH - O 2.950 -3.497 -1.006 HOH - H 2.599 -3.901 -0.129 HOH - H 3.193 -4.283 -1.533 HOH - O -2.890 -4.797 -2.735 HOH - H -2.810 -5.706 -2.297 HOH - H -2.437 -4.128 -2.039 HOH - O -0.553 0.922 -3.731 HOH - H -0.163 1.552 -3.085 HOH - H -1.376 0.544 -3.469 HOH - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 WAT - H 0.612 -2.593 2.010 WAT - H 0.265 -1.498 3.089 WAT - O 0.728 2.823 -2.190 WAT - H 0.646 3.694 -2.685 WAT - H 1.688 2.705 -1.947 WAT - O 4.256 -5.427 -2.644 WAT - H 5.222 -5.046 -2.479 WAT - H 4.174 -5.628 -3.593 WAT - O -3.178 -0.508 -4.227 WAT - H -2.762 -1.221 -4.818 WAT - H -3.603 0.073 -4.956 WAT - O -1.449 5.300 -4.805 WAT - H -1.397 4.470 -5.317 WAT - H -2.102 5.091 -4.067 WAT - O 3.354 2.192 -1.755 WAT - H 3.407 1.433 -2.405 WAT - H 3.971 2.958 -2.196 WAT - O 1.773 -4.018 1.769 WAT - H 1.121 -4.532 1.201 WAT - H 1.975 -4.529 2.618 WAT - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 HOH + H 4.272 -0.052 1.232 HOH + H 4.044 -0.760 2.641 HOH + O 2.950 -3.497 -1.006 HOH + H 2.599 -3.901 -0.129 HOH + H 3.193 -4.283 -1.533 HOH + O -2.890 -4.797 -2.735 HOH + H -2.810 -5.706 -2.297 HOH + H -2.437 -4.128 -2.039 HOH + O -0.553 0.922 -3.731 HOH + H -0.163 1.552 -3.085 HOH + H -1.376 0.544 -3.469 HOH + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 WAT + H 0.612 -2.593 2.010 WAT + H 0.265 -1.498 3.089 WAT + O 0.728 2.823 -2.190 WAT + H 0.646 3.694 -2.685 WAT + H 1.688 2.705 -1.947 WAT + O 4.256 -5.427 -2.644 WAT + H 5.222 -5.046 -2.479 WAT + H 4.174 -5.628 -3.593 WAT + O -3.178 -0.508 -4.227 WAT + H -2.762 -1.221 -4.818 WAT + H -3.603 0.073 -4.956 WAT + O -1.449 5.300 -4.805 WAT + H -1.397 4.470 -5.317 WAT + H -2.102 5.091 -4.067 WAT + O 3.354 2.192 -1.755 WAT + H 3.407 1.433 -2.405 WAT + H 3.971 2.958 -2.196 WAT + O 1.773 -4.018 1.769 WAT + H 1.121 -4.532 1.201 WAT + H 1.975 -4.529 2.618 WAT + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &TOPOLOGY &DUMP_PSF - &END - &END + &END DUMP_PSF + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o-32-g3x3-mult - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLNAME H2O - ATOMS 1 2 3 - &END G3X3 - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLNAME HOH - ATOMS 1 2 3 - &END G3X3 - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLNAME WAT - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &END MD - &PRINT - &RESTART - FILENAME MOLECULE - COMMON_ITERATION_LEVELS 100 - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-1-3/multipole_ch_dip.dbg_f.inp b/tests/Fist/regtest-1-3/multipole_ch_dip.dbg_f.inp index d6189adb46..57c69bfe6a 100644 --- a/tests/Fist/regtest-1-3/multipole_ch_dip.dbg_f.inp +++ b/tests/Fist/regtest-1-3/multipole_ch_dip.dbg_f.inp @@ -1,3 +1,11 @@ +&GLOBAL + PROJECT multipole_ch_dip.dbg_f + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG +&END DEBUG + &FORCE_EVAL METHOD Fist &MM @@ -12,36 +20,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD + ALPHA 0.8 + EWALD_TYPE ewald + GMAX 91 &MULTIPOLES MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - EWALD_TYPE ewald - ALPHA 0.8 - GMAX 91 + &END MULTIPOLES &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 9.865 9.865 9.865 @@ -53,23 +65,13 @@ &END COORD &MULTIPOLES &DIPOLES - 0.783994234 0.579808346 0.221755096 - 1.460922230 1.112441716 0.792577862 - 0.891091176 0.656387625 1.665866682 - &END - &END + 0.783994234 0.579808346 0.221755096 + 1.460922230 1.112441716 0.792577862 + 0.891091176 0.656387625 1.665866682 + &END DIPOLES + &END MULTIPOLES &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT multipole_ch_dip.dbg_f - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG -&END diff --git a/tests/Fist/regtest-1-3/multipole_ch_dip.dbg_f_real.inp b/tests/Fist/regtest-1-3/multipole_ch_dip.dbg_f_real.inp index ad3c309acf..53201ea334 100644 --- a/tests/Fist/regtest-1-3/multipole_ch_dip.dbg_f_real.inp +++ b/tests/Fist/regtest-1-3/multipole_ch_dip.dbg_f_real.inp @@ -1,3 +1,11 @@ +&GLOBAL + PROJECT multipole_ch_dip.dbg_f_real + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG +&END DEBUG + &FORCE_EVAL METHOD Fist &MM @@ -12,36 +20,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD + ALPHA .03 + EWALD_TYPE ewald + GMAX 51 &MULTIPOLES MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - EWALD_TYPE ewald - ALPHA .03 - GMAX 51 + &END MULTIPOLES &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 9.865 9.865 9.865 @@ -53,23 +65,13 @@ &END COORD &MULTIPOLES &DIPOLES - 0.783994234 0.579808346 0.221755096 - 1.460922230 1.112441716 0.792577862 - 0.891091176 0.656387625 1.665866682 - &END - &END + 0.783994234 0.579808346 0.221755096 + 1.460922230 1.112441716 0.792577862 + 0.891091176 0.656387625 1.665866682 + &END DIPOLES + &END MULTIPOLES &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT multipole_ch_dip.dbg_f_real - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG -&END diff --git a/tests/Fist/regtest-1-3/multipole_ch_dip.dbg_f_rec.inp b/tests/Fist/regtest-1-3/multipole_ch_dip.dbg_f_rec.inp index 3ed399d00e..0da54d3127 100644 --- a/tests/Fist/regtest-1-3/multipole_ch_dip.dbg_f_rec.inp +++ b/tests/Fist/regtest-1-3/multipole_ch_dip.dbg_f_rec.inp @@ -1,3 +1,11 @@ +&GLOBAL + PROJECT multipole_ch_dip.dbg_f_rec + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG +&END DEBUG + &FORCE_EVAL METHOD Fist &MM @@ -12,36 +20,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD + ALPHA 5.0 + EWALD_TYPE ewald + GMAX 111 &MULTIPOLES MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - EWALD_TYPE ewald - ALPHA 5.0 - GMAX 111 + &END MULTIPOLES &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 9.865 9.865 9.865 @@ -53,23 +65,13 @@ &END COORD &MULTIPOLES &DIPOLES - 0.783994234 0.579808346 0.221755096 - 1.460922230 1.112441716 0.792577862 - 0.891091176 0.656387625 1.665866682 - &END - &END + 0.783994234 0.579808346 0.221755096 + 1.460922230 1.112441716 0.792577862 + 0.891091176 0.656387625 1.665866682 + &END DIPOLES + &END MULTIPOLES &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT multipole_ch_dip.dbg_f_rec - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG -&END diff --git a/tests/Fist/regtest-1-3/multipole_ch_dip_qu.dbg_f.inp b/tests/Fist/regtest-1-3/multipole_ch_dip_qu.dbg_f.inp index 1182291863..7c4fbe98f8 100644 --- a/tests/Fist/regtest-1-3/multipole_ch_dip_qu.dbg_f.inp +++ b/tests/Fist/regtest-1-3/multipole_ch_dip_qu.dbg_f.inp @@ -1,3 +1,11 @@ +&GLOBAL + PROJECT multipole_ch_dip_qu.dbg_f + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG +&END DEBUG + &FORCE_EVAL METHOD Fist &MM @@ -12,36 +20,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD + ALPHA 0.8 + EWALD_TYPE ewald + GMAX 71 &MULTIPOLES MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - EWALD_TYPE ewald - ALPHA 0.8 - GMAX 71 + &END MULTIPOLES &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 9.865 9.865 9.865 @@ -53,28 +65,18 @@ &END COORD &MULTIPOLES &DIPOLES - 0.783994234 0.579808346 0.221755096 - 1.460922230 1.112441716 0.792577862 - 0.891091176 0.656387625 1.665866682 - &END + 0.783994234 0.579808346 0.221755096 + 1.460922230 1.112441716 0.792577862 + 0.891091176 0.656387625 1.665866682 + &END DIPOLES &QUADRUPOLES - 0.010098007 2.359085903 0.983790582 -1.121808838 1.104373481 1.111710831 - -0.696145555 -1.281847345 -0.246100946 0.751805570 -0.140845890 -0.055660015 - 0.881995545 -1.088340738 -0.434301033 -0.447185013 -0.541684099 -0.434810533 - &END - &END + 0.010098007 2.359085903 0.983790582 -1.121808838 1.104373481 1.111710831 + -0.696145555 -1.281847345 -0.246100946 0.751805570 -0.140845890 -0.055660015 + 0.881995545 -1.088340738 -0.434301033 -0.447185013 -0.541684099 -0.434810533 + &END QUADRUPOLES + &END MULTIPOLES &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT multipole_ch_dip_qu.dbg_f - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG -&END diff --git a/tests/Fist/regtest-1-3/multipole_ch_qu.dbg_f.inp b/tests/Fist/regtest-1-3/multipole_ch_qu.dbg_f.inp index d9a692ecb0..24c847d623 100644 --- a/tests/Fist/regtest-1-3/multipole_ch_qu.dbg_f.inp +++ b/tests/Fist/regtest-1-3/multipole_ch_qu.dbg_f.inp @@ -1,3 +1,11 @@ +&GLOBAL + PROJECT multipole_ch_qu.dbg_f + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG +&END DEBUG + &FORCE_EVAL METHOD Fist &MM @@ -12,36 +20,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD + ALPHA .8 + EWALD_TYPE ewald + GMAX 71 &MULTIPOLES MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - EWALD_TYPE ewald - ALPHA .8 - GMAX 71 + &END MULTIPOLES &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 9.865 9.865 9.865 @@ -53,23 +65,13 @@ &END COORD &MULTIPOLES &QUADRUPOLES - 0.010098007 2.359085903 0.983790582 -1.121808838 1.104373481 1.111710831 - -0.696145555 -1.281847345 -0.246100946 0.751805570 -0.140845890 -0.055660015 - 0.881995545 -1.088340738 -0.434301033 -0.447185013 -0.541684099 -0.434810533 - &END - &END + 0.010098007 2.359085903 0.983790582 -1.121808838 1.104373481 1.111710831 + -0.696145555 -1.281847345 -0.246100946 0.751805570 -0.140845890 -0.055660015 + 0.881995545 -1.088340738 -0.434301033 -0.447185013 -0.541684099 -0.434810533 + &END QUADRUPOLES + &END MULTIPOLES &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT multipole_ch_qu.dbg_f - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG -&END diff --git a/tests/Fist/regtest-1-3/multipole_ch_qu.dbg_f_real.inp b/tests/Fist/regtest-1-3/multipole_ch_qu.dbg_f_real.inp index 45acd95f54..2b86528dac 100644 --- a/tests/Fist/regtest-1-3/multipole_ch_qu.dbg_f_real.inp +++ b/tests/Fist/regtest-1-3/multipole_ch_qu.dbg_f_real.inp @@ -1,3 +1,11 @@ +&GLOBAL + PROJECT multipole_ch_qu.dbg_f_real + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG +&END DEBUG + &FORCE_EVAL METHOD Fist &MM @@ -12,36 +20,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD + ALPHA .03 + EWALD_TYPE ewald + GMAX 31 &MULTIPOLES MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - EWALD_TYPE ewald - ALPHA .03 - GMAX 31 + &END MULTIPOLES &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 9.865 9.865 9.865 @@ -53,23 +65,13 @@ &END COORD &MULTIPOLES &QUADRUPOLES - 0.010098007 2.359085903 0.983790582 -1.121808838 1.104373481 1.111710831 - -0.696145555 -1.281847345 -0.246100946 0.751805570 -0.140845890 -0.055660015 - 0.881995545 -1.088340738 -0.434301033 -0.447185013 -0.541684099 -0.434810533 - &END - &END + 0.010098007 2.359085903 0.983790582 -1.121808838 1.104373481 1.111710831 + -0.696145555 -1.281847345 -0.246100946 0.751805570 -0.140845890 -0.055660015 + 0.881995545 -1.088340738 -0.434301033 -0.447185013 -0.541684099 -0.434810533 + &END QUADRUPOLES + &END MULTIPOLES &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT multipole_ch_qu.dbg_f_real - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG -&END diff --git a/tests/Fist/regtest-1-3/multipole_ch_qu.dbg_f_rec.inp b/tests/Fist/regtest-1-3/multipole_ch_qu.dbg_f_rec.inp index 37857e6726..9576705779 100644 --- a/tests/Fist/regtest-1-3/multipole_ch_qu.dbg_f_rec.inp +++ b/tests/Fist/regtest-1-3/multipole_ch_qu.dbg_f_rec.inp @@ -1,3 +1,11 @@ +&GLOBAL + PROJECT multipole_ch_qu.dbg_f_rec + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG +&END DEBUG + &FORCE_EVAL METHOD Fist &MM @@ -12,36 +20,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD + ALPHA 5.0 + EWALD_TYPE ewald + GMAX 111 &MULTIPOLES MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - EWALD_TYPE ewald - ALPHA 5.0 - GMAX 111 + &END MULTIPOLES &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 9.865 9.865 9.865 @@ -53,23 +65,13 @@ &END COORD &MULTIPOLES &QUADRUPOLES - 0.010098007 2.359085903 0.983790582 -1.121808838 1.104373481 1.111710831 - -0.696145555 -1.281847345 -0.246100946 0.751805570 -0.140845890 -0.055660015 - 0.881995545 -1.088340738 -0.434301033 -0.447185013 -0.541684099 -0.434810533 - &END - &END + 0.010098007 2.359085903 0.983790582 -1.121808838 1.104373481 1.111710831 + -0.696145555 -1.281847345 -0.246100946 0.751805570 -0.140845890 -0.055660015 + 0.881995545 -1.088340738 -0.434301033 -0.447185013 -0.541684099 -0.434810533 + &END QUADRUPOLES + &END MULTIPOLES &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT multipole_ch_qu.dbg_f_rec - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG -&END diff --git a/tests/Fist/regtest-1-3/multipole_charge.dbg_f.inp b/tests/Fist/regtest-1-3/multipole_charge.dbg_f.inp index 014d6ffc26..c596aff993 100644 --- a/tests/Fist/regtest-1-3/multipole_charge.dbg_f.inp +++ b/tests/Fist/regtest-1-3/multipole_charge.dbg_f.inp @@ -1,3 +1,11 @@ +&GLOBAL + PROJECT multipole_charge.dbg_f + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG +&END DEBUG + &FORCE_EVAL METHOD Fist &MM @@ -12,36 +20,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD + ALPHA 0.8 + EWALD_TYPE ewald + GMAX 51 &MULTIPOLES MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - EWALD_TYPE ewald - ALPHA 0.8 - GMAX 51 + &END MULTIPOLES &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 5.0 5.0 5.0 @@ -53,16 +65,6 @@ &END COORD &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT multipole_charge.dbg_f - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG -&END diff --git a/tests/Fist/regtest-1-3/multipole_charge.dbg_f_real.inp b/tests/Fist/regtest-1-3/multipole_charge.dbg_f_real.inp index 90f5eb1817..c52b489011 100644 --- a/tests/Fist/regtest-1-3/multipole_charge.dbg_f_real.inp +++ b/tests/Fist/regtest-1-3/multipole_charge.dbg_f_real.inp @@ -1,3 +1,11 @@ +&GLOBAL + PROJECT multipole_charge.dbg_f_real + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG +&END DEBUG + &FORCE_EVAL METHOD Fist &MM @@ -12,36 +20,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD + ALPHA .03 + EWALD_TYPE ewald + GMAX 31 &MULTIPOLES MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - EWALD_TYPE ewald - ALPHA .03 - GMAX 31 + &END MULTIPOLES &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 9.865 9.865 9.865 @@ -53,16 +65,6 @@ &END COORD &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT multipole_charge.dbg_f_real - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG -&END diff --git a/tests/Fist/regtest-1-3/multipole_charge.dbg_f_rec.inp b/tests/Fist/regtest-1-3/multipole_charge.dbg_f_rec.inp index 31532d003b..44fc115ae3 100644 --- a/tests/Fist/regtest-1-3/multipole_charge.dbg_f_rec.inp +++ b/tests/Fist/regtest-1-3/multipole_charge.dbg_f_rec.inp @@ -1,3 +1,11 @@ +&GLOBAL + PROJECT multipole_charge.dbg_f_rec + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG +&END DEBUG + &FORCE_EVAL METHOD Fist &MM @@ -12,36 +20,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD + ALPHA 5.0 + EWALD_TYPE ewald + GMAX 51 &MULTIPOLES MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - EWALD_TYPE ewald - ALPHA 5.0 - GMAX 51 + &END MULTIPOLES &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 5.0 5.0 5.0 @@ -53,16 +65,6 @@ &END COORD &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT multipole_charge.dbg_f_rec - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG -&END diff --git a/tests/Fist/regtest-1-3/multipole_charge.inp b/tests/Fist/regtest-1-3/multipole_charge.inp index cc6fe96e91..e008f9b88c 100644 --- a/tests/Fist/regtest-1-3/multipole_charge.inp +++ b/tests/Fist/regtest-1-3/multipole_charge.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT multipole_charge + RUN_TYPE ENERGY_FORCE +&END GLOBAL + # Reference: # ******************************************************************************* # INITIAL GSPACE ENERGY[hartree] = 0.380599574901700E-01 @@ -41,148 +46,144 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 0.0 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD + ALPHA .5 + EWALD_TYPE ewald + GMAX 21 &MULTIPOLES MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - EWALD_TYPE ewald - ALPHA .5 - GMAX 21 + &END MULTIPOLES &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT multipole_charge - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/Fist/regtest-1-3/multipole_charge2.inp b/tests/Fist/regtest-1-3/multipole_charge2.inp index 3cd41fd143..834d66b9a4 100644 --- a/tests/Fist/regtest-1-3/multipole_charge2.inp +++ b/tests/Fist/regtest-1-3/multipole_charge2.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT multipole_charge2 + RUN_TYPE ENERGY_FORCE +&END GLOBAL + # Reference: # ******************************************************************************* # INITIAL GSPACE ENERGY[hartree] = 0.380599574901700E-01 @@ -41,55 +46,51 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 0.0 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD + ALPHA .5 + EWALD_TYPE ewald + GMAX 21 &MULTIPOLES MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - EWALD_TYPE ewald - ALPHA .5 - GMAX 21 + &END MULTIPOLES &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O &END COORD &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT multipole_charge2 - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/Fist/regtest-1-3/multipole_charge3.inp b/tests/Fist/regtest-1-3/multipole_charge3.inp index ecf2985639..f92e5e8f96 100644 --- a/tests/Fist/regtest-1-3/multipole_charge3.inp +++ b/tests/Fist/regtest-1-3/multipole_charge3.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT multipole_charge3 + RUN_TYPE ENERGY_FORCE +&END GLOBAL + # Reference: # ******************************************************************************* # INITIAL GSPACE ENERGY[hartree] = 0.380599574901700E-01 @@ -41,54 +46,50 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 0.0 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD + ALPHA .5 + EWALD_TYPE ewald + GMAX 21 &MULTIPOLES MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - EWALD_TYPE ewald - ALPHA .5 - GMAX 21 + &END MULTIPOLES &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 9.865 9.865 9.865 &END CELL &COORD - O 0.000000 0.000000 0.0 - O 0.000000 0.000000 1.4 + O 0.000000 0.000000 0.0 + O 0.000000 0.000000 1.4 &END COORD &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT multipole_charge3 - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/Fist/regtest-1-3/multipole_charge_check.inp b/tests/Fist/regtest-1-3/multipole_charge_check.inp index 222105b7d3..9316f60e66 100644 --- a/tests/Fist/regtest-1-3/multipole_charge_check.inp +++ b/tests/Fist/regtest-1-3/multipole_charge_check.inp @@ -1,12 +1,12 @@ +&GLOBAL + PROJECT multipole_charge_check + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Fist &MM &FORCEFIELD - &SPLINE - EMAX_SPLINE 2000.0 - EMAX_ACCURACY 1000.0 - EPS_SPLINE 1.0E-10 - &END &BEND ATOMS H O H K 0.0000 @@ -27,145 +27,146 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 0.0 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED + &SPLINE + EMAX_ACCURACY 1000.0 + EMAX_SPLINE 2000.0 + EPS_SPLINE 1.0E-10 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .5 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT multipole_charge_check - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/Fist/regtest-1-3/multipole_charge_dipole.inp b/tests/Fist/regtest-1-3/multipole_charge_dipole.inp index 229b6e9f1e..437ce9b551 100644 --- a/tests/Fist/regtest-1-3/multipole_charge_dipole.inp +++ b/tests/Fist/regtest-1-3/multipole_charge_dipole.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT multipole_charge_dipole + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Fist &MM @@ -8,64 +13,60 @@ &END CHARGE &CHARGE ATOM H - CHARGE 0.0 + CHARGE 0.0 &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 0.0 + RCUT 15.0 SIGMA 3.166 - RCUT 15.0 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 15.0 SIGMA 3.6705 - RCUT 15.0 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 15.0 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD + ALPHA .5 + EWALD_TYPE ewald + GMAX 21 &MULTIPOLES MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - EWALD_TYPE ewald - ALPHA .5 - GMAX 21 + &END MULTIPOLES &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 10.0 10.0 10.0 &END CELL &COORD - O 0.00 0.00 0.00 - H 2.00 2.00 2.00 + O 0.00 0.00 0.00 + H 2.00 2.00 2.00 &END COORD &MULTIPOLES - &DIPOLES - 0.000000000 0.000000000 0.000000000 - 0.000013754 0.000034493 0.000033482 - &END - &END + &DIPOLES + 0.000000000 0.000000000 0.000000000 + 0.000013754 0.000034493 0.000033482 + &END DIPOLES + &END MULTIPOLES &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT multipole_charge_dipole - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/Fist/regtest-1-3/multipole_charge_quadrupole.inp b/tests/Fist/regtest-1-3/multipole_charge_quadrupole.inp index af7c9e1fa9..0758d44591 100644 --- a/tests/Fist/regtest-1-3/multipole_charge_quadrupole.inp +++ b/tests/Fist/regtest-1-3/multipole_charge_quadrupole.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT multipole_charge_quadrupole + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Fist &MM @@ -8,64 +13,60 @@ &END CHARGE &CHARGE ATOM H - CHARGE 0.0 + CHARGE 0.0 &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 0.0 + RCUT 15.0 SIGMA 3.166 - RCUT 15.0 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 15.0 SIGMA 3.6705 - RCUT 15.0 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 15.0 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD + ALPHA .5 + EWALD_TYPE ewald + GMAX 21 &MULTIPOLES MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - EWALD_TYPE ewald - ALPHA .5 - GMAX 21 + &END MULTIPOLES &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 10.0 10.0 10.0 &END CELL &COORD - O 0.00 0.00 0.00 - H 2.00 2.00 2.00 + O 0.00 0.00 0.00 + H 2.00 2.00 2.00 &END COORD &MULTIPOLES - &QUADRUPOLES - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - 0.000669386 0.000531955 -0.000824274 0.000422001 -0.000615590 -0.001091387 - &END - &END + &QUADRUPOLES + 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 + 0.000669386 0.000531955 -0.000824274 0.000422001 -0.000615590 -0.001091387 + &END QUADRUPOLES + &END MULTIPOLES &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT multipole_charge_quadrupole - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/Fist/regtest-1-3/multipole_dipole.inp b/tests/Fist/regtest-1-3/multipole_dipole.inp index 5c9a8e7f1b..7d492f2cb3 100644 --- a/tests/Fist/regtest-1-3/multipole_dipole.inp +++ b/tests/Fist/regtest-1-3/multipole_dipole.inp @@ -1,71 +1,72 @@ +&GLOBAL + PROJECT multipole_dipole + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Fist &MM &FORCEFIELD &CHARGE ATOM O - CHARGE 0.0 + CHARGE 0.0 &END CHARGE &CHARGE ATOM H - CHARGE 0.0 + CHARGE 0.0 &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 0.0 + RCUT 15.0 SIGMA 3.166 - RCUT 15.0 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 15.0 SIGMA 3.6705 - RCUT 15.0 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 15.0 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD + ALPHA .5 + EWALD_TYPE ewald + GMAX 21 &MULTIPOLES MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - EWALD_TYPE ewald - ALPHA .5 - GMAX 21 + &END MULTIPOLES &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 10.0 10.0 10.0 &END CELL &COORD - O 0.00 0.00 0.00 - H 2.00 2.00 2.00 + O 0.00 0.00 0.00 + H 2.00 2.00 2.00 &END COORD &MULTIPOLES - &DIPOLES - 0.819458074 0.219915377 0.529269017 - 1.567988469 1.159616691 0.443510192 - &END - &END + &DIPOLES + 0.819458074 0.219915377 0.529269017 + 1.567988469 1.159616691 0.443510192 + &END DIPOLES + &END MULTIPOLES &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT multipole_dipole - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/Fist/regtest-1-3/multipole_dipole_quadrupole.inp b/tests/Fist/regtest-1-3/multipole_dipole_quadrupole.inp index f235b0201f..e142045a34 100644 --- a/tests/Fist/regtest-1-3/multipole_dipole_quadrupole.inp +++ b/tests/Fist/regtest-1-3/multipole_dipole_quadrupole.inp @@ -1,75 +1,76 @@ +&GLOBAL + PROJECT multipole_dipole_quadrupole + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Fist &MM &FORCEFIELD &CHARGE ATOM O - CHARGE 0.0 + CHARGE 0.0 &END CHARGE &CHARGE ATOM H - CHARGE 0.0 + CHARGE 0.0 &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 0.0 + RCUT 15.0 SIGMA 3.166 - RCUT 15.0 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 15.0 SIGMA 3.6705 - RCUT 15.0 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 15.0 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD + ALPHA .5 + EWALD_TYPE ewald + GMAX 21 &MULTIPOLES MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - EWALD_TYPE ewald - ALPHA .5 - GMAX 21 + &END MULTIPOLES &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 10.0 10.0 10.0 &END CELL &COORD - O 0.00 0.00 0.00 - H 2.00 2.00 2.00 + O 0.00 0.00 0.00 + H 2.00 2.00 2.00 &END COORD &MULTIPOLES - &DIPOLES - 0.948832458 0.313739346 0.035841163 - 0.000000000 0.000000000 0.000000000 - &END - &QUADRUPOLES - 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 - 1.265358029 -0.631931148 -0.179878397 -0.215555789 -0.665933025 -1.049802240 - &END - &END + &DIPOLES + 0.948832458 0.313739346 0.035841163 + 0.000000000 0.000000000 0.000000000 + &END DIPOLES + &QUADRUPOLES + 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 + 1.265358029 -0.631931148 -0.179878397 -0.215555789 -0.665933025 -1.049802240 + &END QUADRUPOLES + &END MULTIPOLES &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT multipole_dipole_quadrupole - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/Fist/regtest-1-3/multipole_quadrupole.inp b/tests/Fist/regtest-1-3/multipole_quadrupole.inp index 8d9a63ad57..63c715b089 100644 --- a/tests/Fist/regtest-1-3/multipole_quadrupole.inp +++ b/tests/Fist/regtest-1-3/multipole_quadrupole.inp @@ -1,71 +1,72 @@ +&GLOBAL + PROJECT multipole_quadrupole + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Fist &MM &FORCEFIELD &CHARGE ATOM O - CHARGE 0.0 + CHARGE 0.0 &END CHARGE &CHARGE ATOM H - CHARGE 0.0 + CHARGE 0.0 &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 0.0 + RCUT 30.0 SIGMA 3.166 - RCUT 30.0 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 30.0 SIGMA 3.6705 - RCUT 30.0 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 30.0 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD + ALPHA .5 + EWALD_TYPE ewald + GMAX 31 &MULTIPOLES MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - EWALD_TYPE ewald - ALPHA .5 - GMAX 31 + &END MULTIPOLES &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 10.0 10.0 10.0 &END CELL &COORD - O 0.00 0.00 0.00 - H 2.00 2.00 2.00 + O 0.00 0.00 0.00 + H 2.00 2.00 2.00 &END COORD &MULTIPOLES - &QUADRUPOLES - -2.592847943 1.204932304 0.099272609 0.891032735 1.527021839 1.701815208 - -1.084455000 -0.649302196 0.174225505 -0.223415209 0.574292076 1.307870209 - &END - &END + &QUADRUPOLES + -2.592847943 1.204932304 0.099272609 0.891032735 1.527021839 1.701815208 + -1.084455000 -0.649302196 0.174225505 -0.223415209 0.574292076 1.307870209 + &END QUADRUPOLES + &END MULTIPOLES &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT multipole_quadrupole - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/Fist/regtest-1-3/multipole_zero.inp b/tests/Fist/regtest-1-3/multipole_zero.inp index ec407ccf16..3ff747e884 100644 --- a/tests/Fist/regtest-1-3/multipole_zero.inp +++ b/tests/Fist/regtest-1-3/multipole_zero.inp @@ -1,78 +1,79 @@ +&GLOBAL + PROJECT multipole_zero + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Fist &MM &FORCEFIELD &CHARGE ATOM O -# CHARGE -0.8476 + # CHARGE -0.8476 CHARGE 0.0 &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 - SIGMA 3.166 RCUT 11.4 + SIGMA 3.166 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - &MULTIPOLES - MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - EWALD_TYPE ewald ALPHA .5 + EWALD_TYPE ewald GMAX 21 O_SPLINE 6 + &MULTIPOLES + MAX_MULTIPOLE_EXPANSION QUADRUPOLE + &END MULTIPOLES &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - O -0.083 4.218 0.070 H2O - O -1.488 2.692 4.125 H2O - O -2.461 -2.548 -6.136 H2O - O 4.032 0.161 2.183 H2O - O 2.950 -3.497 -1.006 H2O - O -2.890 -4.797 -2.735 H2O - O -0.553 0.922 -3.731 H2O - O 4.179 4.017 4.278 H2O - O 5.739 1.425 3.944 H2O - O 0.988 -0.760 -5.445 H2O - O -0.748 1.985 1.249 H2O - O 4.127 -0.234 -3.149 H2O - O -2.473 2.768 -1.395 H2O - O -0.124 -2.116 2.404 H2O - O 0.728 2.823 -2.190 H2O - O 4.256 -5.427 -2.644 H2O - O -3.178 -0.508 -4.227 H2O - O -1.449 5.300 -4.805 H2O - O 3.354 2.192 -1.755 H2O - O 1.773 -4.018 1.769 H2O - O 1.526 1.384 2.712 H2O - O 2.711 -2.398 -4.253 H2O - O 6.933 0.093 -1.393 H2O - O -5.605 -2.549 3.151 H2O - O 0.821 -4.406 6.516 H2O - O 1.577 3.933 3.762 H2O - O -2.111 -3.741 -0.219 H2O - O 0.926 -1.961 -2.063 H2O - O 4.531 -1.030 -0.547 H2O - O -0.740 -1.262 -0.029 H2O - O 3.655 3.021 0.988 H2O + O -4.583 5.333 1.560 H2O + O -0.083 4.218 0.070 H2O + O -1.488 2.692 4.125 H2O + O -2.461 -2.548 -6.136 H2O + O 4.032 0.161 2.183 H2O + O 2.950 -3.497 -1.006 H2O + O -2.890 -4.797 -2.735 H2O + O -0.553 0.922 -3.731 H2O + O 4.179 4.017 4.278 H2O + O 5.739 1.425 3.944 H2O + O 0.988 -0.760 -5.445 H2O + O -0.748 1.985 1.249 H2O + O 4.127 -0.234 -3.149 H2O + O -2.473 2.768 -1.395 H2O + O -0.124 -2.116 2.404 H2O + O 0.728 2.823 -2.190 H2O + O 4.256 -5.427 -2.644 H2O + O -3.178 -0.508 -4.227 H2O + O -1.449 5.300 -4.805 H2O + O 3.354 2.192 -1.755 H2O + O 1.773 -4.018 1.769 H2O + O 1.526 1.384 2.712 H2O + O 2.711 -2.398 -4.253 H2O + O 6.933 0.093 -1.393 H2O + O -5.605 -2.549 3.151 H2O + O 0.821 -4.406 6.516 H2O + O 1.577 3.933 3.762 H2O + O -2.111 -3.741 -0.219 H2O + O 0.926 -1.961 -2.063 H2O + O 4.531 -1.030 -0.547 H2O + O -0.740 -1.262 -0.029 H2O + O 3.655 3.021 0.988 H2O &END COORD &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT multipole_zero - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/Fist/regtest-1-4/argon_atprop.inp b/tests/Fist/regtest-1-4/argon_atprop.inp index 09d659d8ac..cdcc92efb2 100644 --- a/tests/Fist/regtest-1-4/argon_atprop.inp +++ b/tests/Fist/regtest-1-4/argon_atprop.inp @@ -1,26 +1,34 @@ +&GLOBAL + PROJECT argon + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TEMPERATURE 85.0 + TIMESTEP 5. + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST STRESS_TENSOR ANALYTICAL - &PROPERTIES - &ATOMIC - ENERGY - PRESSURE - &END ATOMIC - &END PROPERTIES &MM &FORCEFIELD - &NONBONDED - &LENNARD-JONES - atoms Ar Ar - EPSILON 119.8 - SIGMA 3.405 - RCUT 8.4 - &END LENNARD-JONES - &END NONBONDED &CHARGE ATOM Ar CHARGE 0.0 &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS Ar Ar + EPSILON 119.8 + RCUT 8.4 + SIGMA 3.405 + &END LENNARD-JONES + &END NONBONDED &END FORCEFIELD &POISSON &EWALD @@ -28,133 +36,127 @@ &END EWALD &END POISSON &END MM + &PROPERTIES + &ATOMIC + ENERGY + PRESSURE + &END ATOMIC + &END PROPERTIES &SUBSYS &CELL ABC 17.1580 17.158 17.158 &END CELL &COORD - Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 - Ar 1.53007304829383051 9.28528179040142554 11.1777824543317941 - Ar 11.9910225119590699 -7.48825329565798015 -9.96545306345559823 - Ar -12.6782400030290496 -3.34105872014234606 4.07471097818485806 - Ar -1.77046254278594462 -0.232459464264201887 13.2012946017273016 - Ar 8.01761371186688443 -2.57249587730733298 -4.12720554747711432 - Ar 8.57849517232300052 4.01396664624232002 5.57368821983998419 - Ar -3.89200679277030925 -10.2930917801117356 -6.98640232289045482 - Ar -3.35457160564444568 -16.1119619276890056 16.1358515626317427 - Ar 9.78957155103081966 -16.2628264194939263 -5.69790857071688350 - Ar 0.505143495414835719 -4.22978415759568183 12.4854171634357307 - Ar 15.5632243939617503 -7.98048905093276240 2.20994708545912832 - Ar -5.40741643995084953 -2.64764457113743079 -0.681485212640798199 - Ar -0.983719068448489081E-01 -1.73674004862212694 -7.11915545117132265 - Ar 7.52655781331927187 -5.52969969672439632 -12.8886150439489313 - Ar -5.45655410995716128 0.564445754429787061 2.03902510096247536 - Ar -11.8590998267164665 3.40407446386207724 3.72687933934436399 - Ar 16.7175362589401821 -7.47132377347522780 -1.02274476672697889 - Ar -20.4572129717055340 -5.73700807719791683 4.81845086375497811 - Ar 14.8485522289272627 -1.41608633045414667 -16.0839111490847451 - Ar 8.04379470511429595 -8.14033814842439263 -4.75543123809189261 - Ar 12.2738439612049568 -1.70589834674486429 12.9622486199573572 - Ar -0.421851806372696092 -11.1177490353157999 20.4545363332536283 - Ar 2.28194341698637571 5.92083917539752136 -11.1732449877738436 - Ar -13.9648466918215064 8.77923885764231926 8.07373370482465091 - Ar -10.3147439499058429 6.38529561240966004 -15.3411964215061527 - Ar -2.71899964647918457 -21.4890074469143855 10.8678096818980006 - Ar -17.7923879123397271 -10.7840901151121251 -4.83954996524571968 - Ar 5.23494138507746420 -6.79222906792632841 -6.07187690814296133 - Ar 3.52448750638480446 -10.1225951872349782 2.96829048662758721 - Ar -16.1586602901979361 -5.18274316385346445 8.57072694078649455 - Ar -5.80982824422251287 4.32640193501643733 2.55599101868223322 - Ar 6.29160109084684382 27.5741337288405717 15.0246410590392632 - Ar -3.18741711710350684 23.2996469099840624 -16.8034854143018748 - Ar -4.20225755039435622 9.36037725943080190 16.5891306154890081 - Ar -7.64392908749747946 -9.52432384411045341 -29.8228731471089645 - Ar 0.545352525792712428 13.9240554617015260 -0.383786780333776500 - Ar -5.27432886808646906 -5.53813781787395865 -20.3014703747109415 - Ar 22.9921850152838871 6.78619371666398941 -1.98289905290632484 - Ar 19.7720034229251880 -10.2373337687313679 -3.33081818566269172 - Ar 0.156776902886395425 6.59630118110908725 8.90749062505743083 - Ar 5.57937381862174053 0.233106223140015806 1.02752287819280941 - Ar -3.64343561800208793 3.96448881012491006 25.8752124557059595 - Ar -0.248491698112870391 20.4489725648023182 -2.51220445353457666 - Ar 2.93626708600658270 0.859812213376437984 9.96743307236779508 - Ar 3.30384315693043895 -2.92421266591109408 -6.34927042371499883 - Ar -6.15490235244551265 -6.84961480075890883 -6.46204144605644260 - Ar -23.2388291761596619 -28.1213094673208666 7.13721047187827917 - Ar 4.11526291325474780 2.71564143367947342 -0.852030043744060328 - Ar 14.6194148692240713 2.80815182256426210 1.93601975975151541 - Ar 18.9667954753247869 16.5700888519293095 13.3423444868082761 - Ar -28.6124161416877705 2.84353637083477562 -9.23601973326721648 - Ar -5.97004594556101331 -16.2230172568109978 -9.22928061840017477 - Ar 10.0481077882725955 16.3854819569745231 5.12578711346205651 - Ar -7.22508507825336643 6.34615422233080650 -0.680757463730119028 - Ar -12.0138912984383506 -10.4653110276797570 -6.43434787584580103 - Ar -8.53169926903037457 12.8976589212818862 -0.890361252446473683 - Ar -25.3700692950848676 3.33119906434656077 -7.93917685683272722 - Ar 2.90163480643285920 -12.9668181360039672 -7.94907759259854707 - Ar -13.5963940986222074 11.9896580951935974 -3.55068754869933789 - Ar 13.1416029517342476 4.97143783446568488 -3.50841252726170705 - Ar -13.3295460955805254 16.0410015777677764 7.05282797577515375 - Ar -4.15068335494176122 -19.5111913798076593 21.0255971827539376 - Ar -8.42944270819351793 16.3065160593537009 -18.2887817284733885 - Ar 0.788636333898691255 9.59016836817029095 22.1772606194495872 - Ar -2.92606778628861974 -7.97408054890791007 -21.3519900334304964 - Ar -6.39959865978756426 -4.56280461803643256 2.75533571094951402 - Ar -4.04423878093174860 -14.9275965394452506 -5.58561473738824965 - Ar -27.8524912514281482 0.802052180719123098 -3.02663789713126441 - Ar -2.83966529645897792 7.11627121253196915 6.18547332762273783 - Ar -8.68327887612401739 -6.67088300493855879 -9.15815450219801264 - Ar -11.9620847111198501 -2.20956249614563038 -1.83979975374852245 - Ar 22.6848553724304907 12.2047209420099971 1.01238797839832362 - Ar 6.29501012040417507 -0.769712471349173866 -6.91454332254278281 - Ar 3.49995546789933476 -8.00704920137973453 -0.426526631939732892 - Ar 0.385154812289867643 17.8769740351009112 -17.4065226240143041 - Ar 21.2288869131365736 10.2327102035561044 -13.0872200859088803 - Ar 1.22082587001210396 5.83597435065779457 16.8450099266840283 - Ar -7.08754036219628425 6.03412971863339109 -22.3251445579668015 - Ar -0.244265849036998037E-01 17.4693605251376454 7.37116730966604194 - Ar 15.0981822679441553 9.88940516251130397 -8.49382740142986670 - Ar -6.57877688336587152 -15.0484532074656290 14.7230359830473887 - Ar -2.22666666633409394 -4.18421900331013674 -2.47007887105670587 - Ar 5.20621069851729867 -22.6565181989138011 7.39475674805799521 - Ar -8.85828800414884299 -2.47510661993999781 2.35441398531938617 - Ar 6.75202354538700167 0.430391383628436597 5.43492495261394382 - Ar 11.9263127546080856 8.13267254152258445 2.40081132956567966 - Ar -14.5507562394484040 -0.471540677239574602 -13.7058431104765983 - Ar 14.1157692422228553 -2.98968593175088149 24.6842798176059546 - Ar -3.35107336204723527 -0.681362546744063047 -7.37039916831594510 - Ar 7.79269876443546838 3.30687615091469800 -0.732378021069576002E-01 - Ar -1.13289059102623746 -17.1672835835708497 -12.9126466371968966 - Ar -9.21054349522787241 -10.4846510042527843 -8.38485797788161591 - Ar -6.47848777956778044 -3.90736653076878993 -10.6499668409808841 - Ar 0.987874979233200667 13.7363585340729077 5.07209659800543733 - Ar 8.86097814789463278 9.96103887786039799 1.09373795795780060 - Ar -6.58068766844202013 -20.4019345282015756 -7.28935608176262662 - Ar -0.448977062720621045 19.5862520159664086 11.0351198968750293 - Ar 7.36056937465398153 -2.69594281683156067 7.26081874603436361 - Ar 13.8791344546872004 12.1903465249438128 1.24889885444881155 - Ar -3.65782753722175302 19.7829061761924159 -11.8161510229542408 - Ar 1.49729450944005649 -5.39289977250827679 1.92445849672255198 - Ar 18.5861605633917577 3.00868366398259690 2.06440131010935168 - Ar 6.20730767975507014 -9.47418398815358032 5.54930507752316249 - Ar 3.65054837888884753 3.43181054126032858 -4.31160813615129435 - Ar 2.67862616463048520 2.29300605146530545 5.98502962150055051 - Ar 24.5113122275150914 4.00733170976478448 13.1412501215423774 - Ar -0.600233262008137092 3.62825631372324597 6.38411284716526772 + Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 + Ar 1.53007304829383051 9.28528179040142554 11.1777824543317941 + Ar 11.9910225119590699 -7.48825329565798015 -9.96545306345559823 + Ar -12.6782400030290496 -3.34105872014234606 4.07471097818485806 + Ar -1.77046254278594462 -0.232459464264201887 13.2012946017273016 + Ar 8.01761371186688443 -2.57249587730733298 -4.12720554747711432 + Ar 8.57849517232300052 4.01396664624232002 5.57368821983998419 + Ar -3.89200679277030925 -10.2930917801117356 -6.98640232289045482 + Ar -3.35457160564444568 -16.1119619276890056 16.1358515626317427 + Ar 9.78957155103081966 -16.2628264194939263 -5.69790857071688350 + Ar 0.505143495414835719 -4.22978415759568183 12.4854171634357307 + Ar 15.5632243939617503 -7.98048905093276240 2.20994708545912832 + Ar -5.40741643995084953 -2.64764457113743079 -0.681485212640798199 + Ar -0.983719068448489081E-01 -1.73674004862212694 -7.11915545117132265 + Ar 7.52655781331927187 -5.52969969672439632 -12.8886150439489313 + Ar -5.45655410995716128 0.564445754429787061 2.03902510096247536 + Ar -11.8590998267164665 3.40407446386207724 3.72687933934436399 + Ar 16.7175362589401821 -7.47132377347522780 -1.02274476672697889 + Ar -20.4572129717055340 -5.73700807719791683 4.81845086375497811 + Ar 14.8485522289272627 -1.41608633045414667 -16.0839111490847451 + Ar 8.04379470511429595 -8.14033814842439263 -4.75543123809189261 + Ar 12.2738439612049568 -1.70589834674486429 12.9622486199573572 + Ar -0.421851806372696092 -11.1177490353157999 20.4545363332536283 + Ar 2.28194341698637571 5.92083917539752136 -11.1732449877738436 + Ar -13.9648466918215064 8.77923885764231926 8.07373370482465091 + Ar -10.3147439499058429 6.38529561240966004 -15.3411964215061527 + Ar -2.71899964647918457 -21.4890074469143855 10.8678096818980006 + Ar -17.7923879123397271 -10.7840901151121251 -4.83954996524571968 + Ar 5.23494138507746420 -6.79222906792632841 -6.07187690814296133 + Ar 3.52448750638480446 -10.1225951872349782 2.96829048662758721 + Ar -16.1586602901979361 -5.18274316385346445 8.57072694078649455 + Ar -5.80982824422251287 4.32640193501643733 2.55599101868223322 + Ar 6.29160109084684382 27.5741337288405717 15.0246410590392632 + Ar -3.18741711710350684 23.2996469099840624 -16.8034854143018748 + Ar -4.20225755039435622 9.36037725943080190 16.5891306154890081 + Ar -7.64392908749747946 -9.52432384411045341 -29.8228731471089645 + Ar 0.545352525792712428 13.9240554617015260 -0.383786780333776500 + Ar -5.27432886808646906 -5.53813781787395865 -20.3014703747109415 + Ar 22.9921850152838871 6.78619371666398941 -1.98289905290632484 + Ar 19.7720034229251880 -10.2373337687313679 -3.33081818566269172 + Ar 0.156776902886395425 6.59630118110908725 8.90749062505743083 + Ar 5.57937381862174053 0.233106223140015806 1.02752287819280941 + Ar -3.64343561800208793 3.96448881012491006 25.8752124557059595 + Ar -0.248491698112870391 20.4489725648023182 -2.51220445353457666 + Ar 2.93626708600658270 0.859812213376437984 9.96743307236779508 + Ar 3.30384315693043895 -2.92421266591109408 -6.34927042371499883 + Ar -6.15490235244551265 -6.84961480075890883 -6.46204144605644260 + Ar -23.2388291761596619 -28.1213094673208666 7.13721047187827917 + Ar 4.11526291325474780 2.71564143367947342 -0.852030043744060328 + Ar 14.6194148692240713 2.80815182256426210 1.93601975975151541 + Ar 18.9667954753247869 16.5700888519293095 13.3423444868082761 + Ar -28.6124161416877705 2.84353637083477562 -9.23601973326721648 + Ar -5.97004594556101331 -16.2230172568109978 -9.22928061840017477 + Ar 10.0481077882725955 16.3854819569745231 5.12578711346205651 + Ar -7.22508507825336643 6.34615422233080650 -0.680757463730119028 + Ar -12.0138912984383506 -10.4653110276797570 -6.43434787584580103 + Ar -8.53169926903037457 12.8976589212818862 -0.890361252446473683 + Ar -25.3700692950848676 3.33119906434656077 -7.93917685683272722 + Ar 2.90163480643285920 -12.9668181360039672 -7.94907759259854707 + Ar -13.5963940986222074 11.9896580951935974 -3.55068754869933789 + Ar 13.1416029517342476 4.97143783446568488 -3.50841252726170705 + Ar -13.3295460955805254 16.0410015777677764 7.05282797577515375 + Ar -4.15068335494176122 -19.5111913798076593 21.0255971827539376 + Ar -8.42944270819351793 16.3065160593537009 -18.2887817284733885 + Ar 0.788636333898691255 9.59016836817029095 22.1772606194495872 + Ar -2.92606778628861974 -7.97408054890791007 -21.3519900334304964 + Ar -6.39959865978756426 -4.56280461803643256 2.75533571094951402 + Ar -4.04423878093174860 -14.9275965394452506 -5.58561473738824965 + Ar -27.8524912514281482 0.802052180719123098 -3.02663789713126441 + Ar -2.83966529645897792 7.11627121253196915 6.18547332762273783 + Ar -8.68327887612401739 -6.67088300493855879 -9.15815450219801264 + Ar -11.9620847111198501 -2.20956249614563038 -1.83979975374852245 + Ar 22.6848553724304907 12.2047209420099971 1.01238797839832362 + Ar 6.29501012040417507 -0.769712471349173866 -6.91454332254278281 + Ar 3.49995546789933476 -8.00704920137973453 -0.426526631939732892 + Ar 0.385154812289867643 17.8769740351009112 -17.4065226240143041 + Ar 21.2288869131365736 10.2327102035561044 -13.0872200859088803 + Ar 1.22082587001210396 5.83597435065779457 16.8450099266840283 + Ar -7.08754036219628425 6.03412971863339109 -22.3251445579668015 + Ar -0.244265849036998037E-01 17.4693605251376454 7.37116730966604194 + Ar 15.0981822679441553 9.88940516251130397 -8.49382740142986670 + Ar -6.57877688336587152 -15.0484532074656290 14.7230359830473887 + Ar -2.22666666633409394 -4.18421900331013674 -2.47007887105670587 + Ar 5.20621069851729867 -22.6565181989138011 7.39475674805799521 + Ar -8.85828800414884299 -2.47510661993999781 2.35441398531938617 + Ar 6.75202354538700167 0.430391383628436597 5.43492495261394382 + Ar 11.9263127546080856 8.13267254152258445 2.40081132956567966 + Ar -14.5507562394484040 -0.471540677239574602 -13.7058431104765983 + Ar 14.1157692422228553 -2.98968593175088149 24.6842798176059546 + Ar -3.35107336204723527 -0.681362546744063047 -7.37039916831594510 + Ar 7.79269876443546838 3.30687615091469800 -0.732378021069576002E-01 + Ar -1.13289059102623746 -17.1672835835708497 -12.9126466371968966 + Ar -9.21054349522787241 -10.4846510042527843 -8.38485797788161591 + Ar -6.47848777956778044 -3.90736653076878993 -10.6499668409808841 + Ar 0.987874979233200667 13.7363585340729077 5.07209659800543733 + Ar 8.86097814789463278 9.96103887786039799 1.09373795795780060 + Ar -6.58068766844202013 -20.4019345282015756 -7.28935608176262662 + Ar -0.448977062720621045 19.5862520159664086 11.0351198968750293 + Ar 7.36056937465398153 -2.69594281683156067 7.26081874603436361 + Ar 13.8791344546872004 12.1903465249438128 1.24889885444881155 + Ar -3.65782753722175302 19.7829061761924159 -11.8161510229542408 + Ar 1.49729450944005649 -5.39289977250827679 1.92445849672255198 + Ar 18.5861605633917577 3.00868366398259690 2.06440131010935168 + Ar 6.20730767975507014 -9.47418398815358032 5.54930507752316249 + Ar 3.65054837888884753 3.43181054126032858 -4.31160813615129435 + Ar 2.67862616463048520 2.29300605146530545 5.98502962150055051 + Ar 24.5113122275150914 4.00733170976478448 13.1412501215423774 + Ar -0.600233262008137092 3.62825631372324597 6.38411284716526772 &END COORD &TOPOLOGY &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT argon - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 100 - TIMESTEP 5. - TEMPERATURE 85.0 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-1-4/deca_ala_avg2.inp b/tests/Fist/regtest-1-4/deca_ala_avg2.inp index 42b50bba1a..13aacf583f 100644 --- a/tests/Fist/regtest-1-4/deca_ala_avg2.inp +++ b/tests/Fist/regtest-1-4/deca_ala_avg2.inp @@ -1,14 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT deca_ala_avg2 + RUN_TYPE md +&END GLOBAL + +&MOTION + &CONSTRAINT + &HBONDS + MOLECULE 1 2 3 4 5 6 7 8 9 10 + &END HBONDS + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 20 + TEMPERATURE 298 + TIMESTEP 2.5 + &AVERAGES + ACQUISITION_START_TIME [fs] 20.0 + AVERAGE_COLVAR T + &PRINT_AVERAGES + &EACH + MD 5 + &END EACH + &END PRINT_AVERAGES + &END AVERAGES + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/deca_ala.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/deca_ala.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 29 &END EWALD &END POISSON @@ -19,35 +48,8 @@ &END CELL &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../sample_pdb/deca_ala.pdb COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/deca_ala.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT deca_ala_avg2 - PRINT_LEVEL LOW - RUN_TYPE md -&END GLOBAL -&MOTION - &CONSTRAINT - &HBONDS - MOLECULE 1 2 3 4 5 6 7 8 9 10 - &END - &END - &MD - ENSEMBLE NVE - STEPS 20 - TIMESTEP 2.5 - TEMPERATURE 298 - &AVERAGES - ACQUISITION_START_TIME [fs] 20.0 - AVERAGE_COLVAR T - &PRINT_AVERAGES - &EACH - MD 5 - &END - &END - &END - &END MD -&END MOTION diff --git a/tests/Fist/regtest-1-4/deca_ala_noavg.inp b/tests/Fist/regtest-1-4/deca_ala_noavg.inp index bee507dc9b..0475c71c2d 100644 --- a/tests/Fist/regtest-1-4/deca_ala_noavg.inp +++ b/tests/Fist/regtest-1-4/deca_ala_noavg.inp @@ -1,14 +1,31 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT deca_ala_noavg + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &AVERAGES OFF + &END AVERAGES + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/deca_ala.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/deca_ala.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 29 &END EWALD &END POISSON @@ -19,23 +36,8 @@ &END CELL &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../sample_pdb/deca_ala.pdb COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/deca_ala.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT deca_ala_noavg - PRINT_LEVEL LOW - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &AVERAGES OFF - &END - &END MD -&END MOTION diff --git a/tests/Fist/regtest-1-4/multipole_ch_dip.dbg_st.inp b/tests/Fist/regtest-1-4/multipole_ch_dip.dbg_st.inp index e41d7a8306..70452d6c78 100644 --- a/tests/Fist/regtest-1-4/multipole_ch_dip.dbg_st.inp +++ b/tests/Fist/regtest-1-4/multipole_ch_dip.dbg_st.inp @@ -1,5 +1,15 @@ +&GLOBAL + PROJECT multipole_ch_dip.dbg_st + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES F +&END DEBUG + &FORCE_EVAL METHOD Fist + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD &CHARGE @@ -12,36 +22,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD + ALPHA 0.8 + EWALD_TYPE ewald + GMAX 91 &MULTIPOLES MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - EWALD_TYPE ewald - ALPHA 0.8 - GMAX 91 + &END MULTIPOLES &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 9.865 9.865 9.865 @@ -53,25 +67,13 @@ &END COORD &MULTIPOLES &DIPOLES - 0.783994234 0.579808346 0.221755096 - 1.460922230 1.112441716 0.792577862 - 0.891091176 0.656387625 1.665866682 - &END - &END + 0.783994234 0.579808346 0.221755096 + 1.460922230 1.112441716 0.792577862 + 0.891091176 0.656387625 1.665866682 + &END DIPOLES + &END MULTIPOLES &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PROJECT multipole_ch_dip.dbg_st - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG - DEBUG_FORCES F -&END diff --git a/tests/Fist/regtest-1-4/multipole_ch_dip_qu.dbg_st.inp b/tests/Fist/regtest-1-4/multipole_ch_dip_qu.dbg_st.inp index 2bfe970e18..51ccca54bd 100644 --- a/tests/Fist/regtest-1-4/multipole_ch_dip_qu.dbg_st.inp +++ b/tests/Fist/regtest-1-4/multipole_ch_dip_qu.dbg_st.inp @@ -1,5 +1,15 @@ +&GLOBAL + PROJECT multipole_ch_dip_qu.dbg_st + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES F +&END DEBUG + &FORCE_EVAL METHOD Fist + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD &CHARGE @@ -12,36 +22,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD + ALPHA 0.8 + EWALD_TYPE ewald + GMAX 71 &MULTIPOLES MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - EWALD_TYPE ewald - ALPHA 0.8 - GMAX 71 + &END MULTIPOLES &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 9.865 9.865 9.865 @@ -53,30 +67,18 @@ &END COORD &MULTIPOLES &DIPOLES - 0.783994234 0.579808346 0.221755096 - 1.460922230 1.112441716 0.792577862 - 0.891091176 0.656387625 1.665866682 - &END + 0.783994234 0.579808346 0.221755096 + 1.460922230 1.112441716 0.792577862 + 0.891091176 0.656387625 1.665866682 + &END DIPOLES &QUADRUPOLES - 0.010098007 2.359085903 0.983790582 -1.121808838 1.104373481 1.111710831 - -0.696145555 -1.281847345 -0.246100946 0.751805570 -0.140845890 -0.055660015 - 0.881995545 -1.088340738 -0.434301033 -0.447185013 -0.541684099 -0.434810533 - &END - &END + 0.010098007 2.359085903 0.983790582 -1.121808838 1.104373481 1.111710831 + -0.696145555 -1.281847345 -0.246100946 0.751805570 -0.140845890 -0.055660015 + 0.881995545 -1.088340738 -0.434301033 -0.447185013 -0.541684099 -0.434810533 + &END QUADRUPOLES + &END MULTIPOLES &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PROJECT multipole_ch_dip_qu.dbg_st - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG - DEBUG_FORCES F -&END diff --git a/tests/Fist/regtest-1-4/multipole_ch_qu.dbg_st.inp b/tests/Fist/regtest-1-4/multipole_ch_qu.dbg_st.inp index 8d473d42ba..1520c13cf1 100644 --- a/tests/Fist/regtest-1-4/multipole_ch_qu.dbg_st.inp +++ b/tests/Fist/regtest-1-4/multipole_ch_qu.dbg_st.inp @@ -1,5 +1,15 @@ +&GLOBAL + PROJECT multipole_ch_qu.dbg_st + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES F +&END DEBUG + &FORCE_EVAL METHOD Fist + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD &CHARGE @@ -12,36 +22,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD + ALPHA .8 + EWALD_TYPE ewald + GMAX 71 &MULTIPOLES MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - EWALD_TYPE ewald - ALPHA .8 - GMAX 71 + &END MULTIPOLES &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 9.865 9.865 9.865 @@ -53,25 +67,13 @@ &END COORD &MULTIPOLES &QUADRUPOLES - 0.010098007 2.359085903 0.983790582 -1.121808838 1.104373481 1.111710831 - -0.696145555 -1.281847345 -0.246100946 0.751805570 -0.140845890 -0.055660015 - 0.881995545 -1.088340738 -0.434301033 -0.447185013 -0.541684099 -0.434810533 - &END - &END + 0.010098007 2.359085903 0.983790582 -1.121808838 1.104373481 1.111710831 + -0.696145555 -1.281847345 -0.246100946 0.751805570 -0.140845890 -0.055660015 + 0.881995545 -1.088340738 -0.434301033 -0.447185013 -0.541684099 -0.434810533 + &END QUADRUPOLES + &END MULTIPOLES &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PROJECT multipole_ch_qu.dbg_st - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG - DEBUG_FORCES F -&END diff --git a/tests/Fist/regtest-1-4/multipole_charge.dbg_st.inp b/tests/Fist/regtest-1-4/multipole_charge.dbg_st.inp index 2ada6ab125..2118306a3e 100644 --- a/tests/Fist/regtest-1-4/multipole_charge.dbg_st.inp +++ b/tests/Fist/regtest-1-4/multipole_charge.dbg_st.inp @@ -1,5 +1,15 @@ +&GLOBAL + PROJECT multipole_charge.dbg_st + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES F +&END DEBUG + &FORCE_EVAL METHOD Fist + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD &CHARGE @@ -12,36 +22,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD + ALPHA 0.8 + EWALD_TYPE ewald + GMAX 51 &MULTIPOLES MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - EWALD_TYPE ewald - ALPHA 0.8 - GMAX 51 + &END MULTIPOLES &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 5.0 5.0 5.0 @@ -53,18 +67,6 @@ &END COORD &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PROJECT multipole_charge.dbg_st - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG - DEBUG_FORCES F -&END diff --git a/tests/Fist/regtest-1-4/multipole_dip_qu.dbg_f.inp b/tests/Fist/regtest-1-4/multipole_dip_qu.dbg_f.inp index 633dda1f3b..e4bc7991c5 100644 --- a/tests/Fist/regtest-1-4/multipole_dip_qu.dbg_f.inp +++ b/tests/Fist/regtest-1-4/multipole_dip_qu.dbg_f.inp @@ -1,3 +1,11 @@ +&GLOBAL + PROJECT multipole_dip_qu.dbg_f + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG +&END DEBUG + &FORCE_EVAL METHOD Fist &MM @@ -12,36 +20,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD + ALPHA 0.8 + EWALD_TYPE ewald + GMAX 71 &MULTIPOLES MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - EWALD_TYPE ewald - ALPHA 0.8 - GMAX 71 + &END MULTIPOLES &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 9.865 9.865 9.865 @@ -53,28 +65,18 @@ &END COORD &MULTIPOLES &DIPOLES - 0.783994234 0.579808346 0.221755096 - 1.460922230 1.112441716 0.792577862 - 0.891091176 0.656387625 1.665866682 - &END + 0.783994234 0.579808346 0.221755096 + 1.460922230 1.112441716 0.792577862 + 0.891091176 0.656387625 1.665866682 + &END DIPOLES &QUADRUPOLES - 0.010098007 2.359085903 0.983790582 -1.121808838 1.104373481 1.111710831 - -0.696145555 -1.281847345 -0.246100946 0.751805570 -0.140845890 -0.055660015 - 0.881995545 -1.088340738 -0.434301033 -0.447185013 -0.541684099 -0.434810533 - &END - &END + 0.010098007 2.359085903 0.983790582 -1.121808838 1.104373481 1.111710831 + -0.696145555 -1.281847345 -0.246100946 0.751805570 -0.140845890 -0.055660015 + 0.881995545 -1.088340738 -0.434301033 -0.447185013 -0.541684099 -0.434810533 + &END QUADRUPOLES + &END MULTIPOLES &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT multipole_dip_qu.dbg_f - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG -&END diff --git a/tests/Fist/regtest-1-4/multipole_dip_qu.dbg_f_real.inp b/tests/Fist/regtest-1-4/multipole_dip_qu.dbg_f_real.inp index 85d68ad1bd..988fa608c7 100644 --- a/tests/Fist/regtest-1-4/multipole_dip_qu.dbg_f_real.inp +++ b/tests/Fist/regtest-1-4/multipole_dip_qu.dbg_f_real.inp @@ -1,3 +1,11 @@ +&GLOBAL + PROJECT multipole_dip_qu.dbg_f_real + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG +&END DEBUG + &FORCE_EVAL METHOD Fist &MM @@ -12,36 +20,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD + ALPHA .03 + EWALD_TYPE ewald + GMAX 31 &MULTIPOLES MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - EWALD_TYPE ewald - ALPHA .03 - GMAX 31 + &END MULTIPOLES &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 9.865 9.865 9.865 @@ -53,28 +65,18 @@ &END COORD &MULTIPOLES &DIPOLES - 0.783994234 0.579808346 0.221755096 - 1.460922230 1.112441716 0.792577862 - 0.891091176 0.656387625 1.665866682 - &END + 0.783994234 0.579808346 0.221755096 + 1.460922230 1.112441716 0.792577862 + 0.891091176 0.656387625 1.665866682 + &END DIPOLES &QUADRUPOLES - 0.010098007 2.359085903 0.983790582 -1.121808838 1.104373481 1.111710831 - -0.696145555 -1.281847345 -0.246100946 0.751805570 -0.140845890 -0.055660015 - 0.881995545 -1.088340738 -0.434301033 -0.447185013 -0.541684099 -0.434810533 - &END - &END + 0.010098007 2.359085903 0.983790582 -1.121808838 1.104373481 1.111710831 + -0.696145555 -1.281847345 -0.246100946 0.751805570 -0.140845890 -0.055660015 + 0.881995545 -1.088340738 -0.434301033 -0.447185013 -0.541684099 -0.434810533 + &END QUADRUPOLES + &END MULTIPOLES &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT multipole_dip_qu.dbg_f_real - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG -&END diff --git a/tests/Fist/regtest-1-4/multipole_dip_qu.dbg_f_rec.inp b/tests/Fist/regtest-1-4/multipole_dip_qu.dbg_f_rec.inp index f4fa56a385..74cccb434a 100644 --- a/tests/Fist/regtest-1-4/multipole_dip_qu.dbg_f_rec.inp +++ b/tests/Fist/regtest-1-4/multipole_dip_qu.dbg_f_rec.inp @@ -1,3 +1,11 @@ +&GLOBAL + PROJECT multipole_dip_qu.dbg_f_rec + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG +&END DEBUG + &FORCE_EVAL METHOD Fist &MM @@ -12,36 +20,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD + ALPHA 5.0 + EWALD_TYPE ewald + GMAX 91 &MULTIPOLES MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - EWALD_TYPE ewald - ALPHA 5.0 - GMAX 91 + &END MULTIPOLES &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 9.865 9.865 9.865 @@ -53,28 +65,18 @@ &END COORD &MULTIPOLES &DIPOLES - 0.783994234 0.579808346 0.221755096 - 1.460922230 1.112441716 0.792577862 - 0.891091176 0.656387625 1.665866682 - &END + 0.783994234 0.579808346 0.221755096 + 1.460922230 1.112441716 0.792577862 + 0.891091176 0.656387625 1.665866682 + &END DIPOLES &QUADRUPOLES - 0.010098007 2.359085903 0.983790582 -1.121808838 1.104373481 1.111710831 - -0.696145555 -1.281847345 -0.246100946 0.751805570 -0.140845890 -0.055660015 - 0.881995545 -1.088340738 -0.434301033 -0.447185013 -0.541684099 -0.434810533 - &END - &END + 0.010098007 2.359085903 0.983790582 -1.121808838 1.104373481 1.111710831 + -0.696145555 -1.281847345 -0.246100946 0.751805570 -0.140845890 -0.055660015 + 0.881995545 -1.088340738 -0.434301033 -0.447185013 -0.541684099 -0.434810533 + &END QUADRUPOLES + &END MULTIPOLES &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT multipole_dip_qu.dbg_f_rec - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG -&END diff --git a/tests/Fist/regtest-1-4/multipole_dip_qu.dbg_st.inp b/tests/Fist/regtest-1-4/multipole_dip_qu.dbg_st.inp index 3e4626a0c9..b1421f563f 100644 --- a/tests/Fist/regtest-1-4/multipole_dip_qu.dbg_st.inp +++ b/tests/Fist/regtest-1-4/multipole_dip_qu.dbg_st.inp @@ -1,5 +1,15 @@ +&GLOBAL + PROJECT multipole_dip_qu.dbg_st + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES F +&END DEBUG + &FORCE_EVAL METHOD Fist + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD &CHARGE @@ -12,36 +22,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD + ALPHA 0.8 + EWALD_TYPE ewald + GMAX 71 &MULTIPOLES MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - EWALD_TYPE ewald - ALPHA 0.8 - GMAX 71 + &END MULTIPOLES &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 9.865 9.865 9.865 @@ -53,30 +67,18 @@ &END COORD &MULTIPOLES &DIPOLES - 0.783994234 0.579808346 0.221755096 - 1.460922230 1.112441716 0.792577862 - 0.891091176 0.656387625 1.665866682 - &END + 0.783994234 0.579808346 0.221755096 + 1.460922230 1.112441716 0.792577862 + 0.891091176 0.656387625 1.665866682 + &END DIPOLES &QUADRUPOLES - 0.010098007 2.359085903 0.983790582 -1.121808838 1.104373481 1.111710831 - -0.696145555 -1.281847345 -0.246100946 0.751805570 -0.140845890 -0.055660015 - 0.881995545 -1.088340738 -0.434301033 -0.447185013 -0.541684099 -0.434810533 - &END - &END + 0.010098007 2.359085903 0.983790582 -1.121808838 1.104373481 1.111710831 + -0.696145555 -1.281847345 -0.246100946 0.751805570 -0.140845890 -0.055660015 + 0.881995545 -1.088340738 -0.434301033 -0.447185013 -0.541684099 -0.434810533 + &END QUADRUPOLES + &END MULTIPOLES &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PROJECT multipole_dip_qu.dbg_st - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG - DEBUG_FORCES F -&END diff --git a/tests/Fist/regtest-1-4/multipole_dipole.dbg_f.inp b/tests/Fist/regtest-1-4/multipole_dipole.dbg_f.inp index 281f7632b2..7b961744ff 100644 --- a/tests/Fist/regtest-1-4/multipole_dipole.dbg_f.inp +++ b/tests/Fist/regtest-1-4/multipole_dipole.dbg_f.inp @@ -1,3 +1,11 @@ +&GLOBAL + PROJECT multipole_dipole.dbg_f + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG +&END DEBUG + &FORCE_EVAL METHOD Fist &MM @@ -12,36 +20,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 0.0 - SIGMA 1.0 RCUT 10.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 - SIGMA 1.0 RCUT 10.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 1.0 RCUT 10.0 + SIGMA 1.0 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD + ALPHA .8 + EWALD_TYPE ewald + GMAX 91 &MULTIPOLES MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - EWALD_TYPE ewald - ALPHA .8 - GMAX 91 + &END MULTIPOLES &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 9.865 9.865 9.865 @@ -53,23 +65,13 @@ &END COORD &MULTIPOLES &DIPOLES - 0.783994234 0.579808346 0.221755096 - 1.460922230 1.112441716 0.792577862 - 0.891091176 0.656387625 1.665866682 - &END - &END + 0.783994234 0.579808346 0.221755096 + 1.460922230 1.112441716 0.792577862 + 0.891091176 0.656387625 1.665866682 + &END DIPOLES + &END MULTIPOLES &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT multipole_dipole.dbg_f - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG -&END diff --git a/tests/Fist/regtest-1-4/multipole_dipole.dbg_f_real.inp b/tests/Fist/regtest-1-4/multipole_dipole.dbg_f_real.inp index c2e9fca3cb..910e7acd4b 100644 --- a/tests/Fist/regtest-1-4/multipole_dipole.dbg_f_real.inp +++ b/tests/Fist/regtest-1-4/multipole_dipole.dbg_f_real.inp @@ -1,3 +1,11 @@ +&GLOBAL + PROJECT multipole_dipole.dbg_f_real + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG +&END DEBUG + &FORCE_EVAL METHOD Fist &MM @@ -12,36 +20,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD + ALPHA .03 + EWALD_TYPE ewald + GMAX 31 &MULTIPOLES MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - EWALD_TYPE ewald - ALPHA .03 - GMAX 31 + &END MULTIPOLES &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 9.865 9.865 9.865 @@ -53,23 +65,13 @@ &END COORD &MULTIPOLES &DIPOLES - 0.783994234 0.579808346 0.221755096 - 1.460922230 1.112441716 0.792577862 - 0.891091176 0.656387625 1.665866682 - &END - &END + 0.783994234 0.579808346 0.221755096 + 1.460922230 1.112441716 0.792577862 + 0.891091176 0.656387625 1.665866682 + &END DIPOLES + &END MULTIPOLES &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT multipole_dipole.dbg_f_real - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG -&END diff --git a/tests/Fist/regtest-1-4/multipole_dipole.dbg_f_rec.inp b/tests/Fist/regtest-1-4/multipole_dipole.dbg_f_rec.inp index 07d0450fe9..469c3139f2 100644 --- a/tests/Fist/regtest-1-4/multipole_dipole.dbg_f_rec.inp +++ b/tests/Fist/regtest-1-4/multipole_dipole.dbg_f_rec.inp @@ -1,3 +1,11 @@ +&GLOBAL + PROJECT multipole_dipole.dbg_f_rec + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG +&END DEBUG + &FORCE_EVAL METHOD Fist &MM @@ -12,36 +20,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD + ALPHA 5.0 + EWALD_TYPE ewald + GMAX 111 &MULTIPOLES MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - EWALD_TYPE ewald - ALPHA 5.0 - GMAX 111 + &END MULTIPOLES &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 9.865 9.865 9.865 @@ -53,23 +65,13 @@ &END COORD &MULTIPOLES &DIPOLES - 0.783994234 0.579808346 0.221755096 - 1.460922230 1.112441716 0.792577862 - 0.891091176 0.656387625 1.665866682 - &END - &END + 0.783994234 0.579808346 0.221755096 + 1.460922230 1.112441716 0.792577862 + 0.891091176 0.656387625 1.665866682 + &END DIPOLES + &END MULTIPOLES &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT multipole_dipole.dbg_f_rec - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG -&END diff --git a/tests/Fist/regtest-1-4/multipole_dipole.dbg_st.inp b/tests/Fist/regtest-1-4/multipole_dipole.dbg_st.inp index 3f0b561a55..2b58effa1f 100644 --- a/tests/Fist/regtest-1-4/multipole_dipole.dbg_st.inp +++ b/tests/Fist/regtest-1-4/multipole_dipole.dbg_st.inp @@ -1,5 +1,15 @@ +&GLOBAL + PROJECT multipole_dipole.dbg_st + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES F +&END DEBUG + &FORCE_EVAL METHOD Fist + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD &CHARGE @@ -12,36 +22,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 0.0 - SIGMA 1.0 RCUT 10.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 - SIGMA 1.0 RCUT 10.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 1.0 RCUT 10.0 + SIGMA 1.0 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD + ALPHA .8 + EWALD_TYPE ewald + GMAX 91 &MULTIPOLES MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - EWALD_TYPE ewald - ALPHA .8 - GMAX 91 + &END MULTIPOLES &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 9.865 9.865 9.865 @@ -53,25 +67,13 @@ &END COORD &MULTIPOLES &DIPOLES - 0.783994234 0.579808346 0.221755096 - 1.460922230 1.112441716 0.792577862 - 0.891091176 0.656387625 1.665866682 - &END - &END + 0.783994234 0.579808346 0.221755096 + 1.460922230 1.112441716 0.792577862 + 0.891091176 0.656387625 1.665866682 + &END DIPOLES + &END MULTIPOLES &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PROJECT multipole_dipole.dbg_st - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG - DEBUG_FORCES F -&END diff --git a/tests/Fist/regtest-1-4/multipole_quadrupole.dbg_f.inp b/tests/Fist/regtest-1-4/multipole_quadrupole.dbg_f.inp index 464a553bd0..3f76a574dd 100644 --- a/tests/Fist/regtest-1-4/multipole_quadrupole.dbg_f.inp +++ b/tests/Fist/regtest-1-4/multipole_quadrupole.dbg_f.inp @@ -1,3 +1,11 @@ +&GLOBAL + PROJECT multipole_quadrupole.dbg_f + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG +&END DEBUG + &FORCE_EVAL METHOD Fist &MM @@ -12,36 +20,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD + ALPHA 0.8 + EWALD_TYPE ewald + GMAX 91 &MULTIPOLES MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - EWALD_TYPE ewald - ALPHA 0.8 - GMAX 91 + &END MULTIPOLES &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 9.865 9.865 9.865 @@ -53,23 +65,13 @@ &END COORD &MULTIPOLES &QUADRUPOLES - 0.010098007 2.359085903 0.983790582 -1.121808838 1.104373481 1.111710831 - -0.696145555 -1.281847345 -0.246100946 0.751805570 -0.140845890 -0.055660015 - 0.881995545 -1.088340738 -0.434301033 -0.447185013 -0.541684099 -0.434810533 - &END - &END + 0.010098007 2.359085903 0.983790582 -1.121808838 1.104373481 1.111710831 + -0.696145555 -1.281847345 -0.246100946 0.751805570 -0.140845890 -0.055660015 + 0.881995545 -1.088340738 -0.434301033 -0.447185013 -0.541684099 -0.434810533 + &END QUADRUPOLES + &END MULTIPOLES &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT multipole_quadrupole.dbg_f - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG -&END diff --git a/tests/Fist/regtest-1-4/multipole_quadrupole.dbg_f_real.inp b/tests/Fist/regtest-1-4/multipole_quadrupole.dbg_f_real.inp index f0b98c943e..9eff23875d 100644 --- a/tests/Fist/regtest-1-4/multipole_quadrupole.dbg_f_real.inp +++ b/tests/Fist/regtest-1-4/multipole_quadrupole.dbg_f_real.inp @@ -1,3 +1,11 @@ +&GLOBAL + PROJECT multipole_quadrupole.dbg_f_real + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG +&END DEBUG + &FORCE_EVAL METHOD Fist &MM @@ -12,36 +20,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD + ALPHA .03 + EWALD_TYPE ewald + GMAX 31 &MULTIPOLES MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - EWALD_TYPE ewald - ALPHA .03 - GMAX 31 + &END MULTIPOLES &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 9.865 9.865 9.865 @@ -53,23 +65,13 @@ &END COORD &MULTIPOLES &QUADRUPOLES - 0.010098007 2.359085903 0.983790582 -1.121808838 1.104373481 1.111710831 - -0.696145555 -1.281847345 -0.246100946 0.751805570 -0.140845890 -0.055660015 - 0.881995545 -1.088340738 -0.434301033 -0.447185013 -0.541684099 -0.434810533 - &END - &END + 0.010098007 2.359085903 0.983790582 -1.121808838 1.104373481 1.111710831 + -0.696145555 -1.281847345 -0.246100946 0.751805570 -0.140845890 -0.055660015 + 0.881995545 -1.088340738 -0.434301033 -0.447185013 -0.541684099 -0.434810533 + &END QUADRUPOLES + &END MULTIPOLES &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT multipole_quadrupole.dbg_f_real - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG -&END diff --git a/tests/Fist/regtest-1-4/multipole_quadrupole.dbg_f_rec.inp b/tests/Fist/regtest-1-4/multipole_quadrupole.dbg_f_rec.inp index 128df6ee3b..9566d29734 100644 --- a/tests/Fist/regtest-1-4/multipole_quadrupole.dbg_f_rec.inp +++ b/tests/Fist/regtest-1-4/multipole_quadrupole.dbg_f_rec.inp @@ -1,3 +1,11 @@ +&GLOBAL + PROJECT multipole_quadrupole.dbg_f_rec + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG +&END DEBUG + &FORCE_EVAL METHOD Fist &MM @@ -12,36 +20,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD + ALPHA 5.0 + EWALD_TYPE ewald + GMAX 111 &MULTIPOLES MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - EWALD_TYPE ewald - ALPHA 5.0 - GMAX 111 + &END MULTIPOLES &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 9.865 9.865 9.865 @@ -53,23 +65,13 @@ &END COORD &MULTIPOLES &QUADRUPOLES - 0.010098007 2.359085903 0.983790582 -1.121808838 1.104373481 1.111710831 - -0.696145555 -1.281847345 -0.246100946 0.751805570 -0.140845890 -0.055660015 - 0.881995545 -1.088340738 -0.434301033 -0.447185013 -0.541684099 -0.434810533 - &END - &END + 0.010098007 2.359085903 0.983790582 -1.121808838 1.104373481 1.111710831 + -0.696145555 -1.281847345 -0.246100946 0.751805570 -0.140845890 -0.055660015 + 0.881995545 -1.088340738 -0.434301033 -0.447185013 -0.541684099 -0.434810533 + &END QUADRUPOLES + &END MULTIPOLES &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT multipole_quadrupole.dbg_f_rec - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG -&END diff --git a/tests/Fist/regtest-1-4/multipole_quadrupole.dbg_st.inp b/tests/Fist/regtest-1-4/multipole_quadrupole.dbg_st.inp index 632cd42050..2eae5596b9 100644 --- a/tests/Fist/regtest-1-4/multipole_quadrupole.dbg_st.inp +++ b/tests/Fist/regtest-1-4/multipole_quadrupole.dbg_st.inp @@ -1,5 +1,15 @@ +&GLOBAL + PROJECT multipole_quadrupole.dbg_st + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES F +&END DEBUG + &FORCE_EVAL METHOD Fist + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD &CHARGE @@ -12,36 +22,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 1.0 RCUT 2.0 + SIGMA 1.0 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD + ALPHA 0.8 + EWALD_TYPE ewald + GMAX 91 &MULTIPOLES MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - EWALD_TYPE ewald - ALPHA 0.8 - GMAX 91 + &END MULTIPOLES &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 9.865 9.865 9.865 @@ -53,25 +67,13 @@ &END COORD &MULTIPOLES &QUADRUPOLES - 0.010098007 2.359085903 0.983790582 -1.121808838 1.104373481 1.111710831 - -0.696145555 -1.281847345 -0.246100946 0.751805570 -0.140845890 -0.055660015 - 0.881995545 -1.088340738 -0.434301033 -0.447185013 -0.541684099 -0.434810533 - &END - &END + 0.010098007 2.359085903 0.983790582 -1.121808838 1.104373481 1.111710831 + -0.696145555 -1.281847345 -0.246100946 0.751805570 -0.140845890 -0.055660015 + 0.881995545 -1.088340738 -0.434301033 -0.447185013 -0.541684099 -0.434810533 + &END QUADRUPOLES + &END MULTIPOLES &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PROJECT multipole_quadrupole.dbg_st - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG - DEBUG_FORCES F -&END diff --git a/tests/Fist/regtest-1-4/water_atprop_ewald.inp b/tests/Fist/regtest-1-4/water_atprop_ewald.inp index ca98abe331..5cee9fffc6 100644 --- a/tests/Fist/regtest-1-4/water_atprop_ewald.inp +++ b/tests/Fist/regtest-1-4/water_atprop_ewald.inp @@ -1,16 +1,31 @@ +&GLOBAL + PROJECT water_1_fck1 + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD + &PRINT + &RESTART + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST STRESS_TENSOR ANALYTICAL - &PROPERTIES - &ATOMIC - ENERGY - PRESSURE - &END ATOMIC - &END PROPERTIES &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -22,38 +37,25 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE EWALD ALPHA .44 + EWALD_TYPE EWALD GMAX 29 &END EWALD &END POISSON &END MM + &PROPERTIES + &ATOMIC + ENERGY + PRESSURE + &END ATOMIC + &END PROPERTIES &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_1.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_1_fck1 - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 100 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD - &PRINT - &RESTART - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-1-4/water_atprop_pme.inp b/tests/Fist/regtest-1-4/water_atprop_pme.inp index 62ec5359f9..47dfbc50be 100644 --- a/tests/Fist/regtest-1-4/water_atprop_pme.inp +++ b/tests/Fist/regtest-1-4/water_atprop_pme.inp @@ -1,16 +1,31 @@ +&GLOBAL + PROJECT water_1_fck3 + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD + &PRINT + &RESTART + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST STRESS_TENSOR ANALYTICAL - &PROPERTIES - &ATOMIC - ENERGY - PRESSURE - &END ATOMIC - &END PROPERTIES &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -22,39 +37,26 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE pme ALPHA .44 + EWALD_TYPE pme GMAX 48 NS_MAX 11 &END EWALD &END POISSON &END MM + &PROPERTIES + &ATOMIC + ENERGY + PRESSURE + &END ATOMIC + &END PROPERTIES &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_1.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_1_fck3 - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 100 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD - &PRINT - &RESTART - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-1-4/water_atprop_spme.inp b/tests/Fist/regtest-1-4/water_atprop_spme.inp index e2a40e7e0a..42cf87078a 100644 --- a/tests/Fist/regtest-1-4/water_atprop_spme.inp +++ b/tests/Fist/regtest-1-4/water_atprop_spme.inp @@ -1,16 +1,31 @@ +&GLOBAL + PROJECT water_1_fck2 + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD + &PRINT + &RESTART + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST STRESS_TENSOR ANALYTICAL - &PROPERTIES - &ATOMIC - ENERGY - PRESSURE - &END ATOMIC - &END PROPERTIES &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -22,39 +37,26 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD &END POISSON &END MM + &PROPERTIES + &ATOMIC + ENERGY + PRESSURE + &END ATOMIC + &END PROPERTIES &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_1.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_1_fck2 - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 100 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD - &PRINT - &RESTART - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-1-4/water_charge_array.inp b/tests/Fist/regtest-1-4/water_charge_array.inp index f8bcc3951f..c88a5c7e94 100644 --- a/tests/Fist/regtest-1-4/water_charge_array.inp +++ b/tests/Fist/regtest-1-4/water_charge_array.inp @@ -1,22 +1,42 @@ +&GLOBAL + PROJECT water_charge_no_array + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD + &PRINT + &RESTART + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION + #CPQA DEPENDS water_charge_no_array.inp #CPQA TEST COMPARE-SCALAR water_charge_no_array "POTENTIAL ENERGY" 3 - &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGES -0.8476 - 0.4238 - 0.4238 + 0.4238 + 0.4238 &END CHARGES &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -27,27 +47,8 @@ ABC 5. 5. 5. &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_1.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_charge_no_array - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 100 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD - &PRINT - &RESTART - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-1-4/water_charge_array_ewald.inp b/tests/Fist/regtest-1-4/water_charge_array_ewald.inp index c5c4b78b55..a9e0de9ee1 100644 --- a/tests/Fist/regtest-1-4/water_charge_array_ewald.inp +++ b/tests/Fist/regtest-1-4/water_charge_array_ewald.inp @@ -1,22 +1,42 @@ +&GLOBAL + PROJECT water_charge_no_array_ewald + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD + &PRINT + &RESTART + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION + #CPQA DEPENDS water_charge_no_array_ewald.inp #CPQA TEST COMPARE-SCALAR water_charge_no_array_ewald "POTENTIAL ENERGY" 3 - &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGES -0.8476 - 0.4238 - 0.4238 + 0.4238 + 0.4238 &END CHARGES &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 29 &END EWALD &END POISSON @@ -26,27 +46,8 @@ ABC 5. 5. 5. &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_1.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_charge_no_array_ewald - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 100 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD - &PRINT - &RESTART - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-1-4/water_charge_array_pme.inp b/tests/Fist/regtest-1-4/water_charge_array_pme.inp index 41a3e9a7e1..fb4eb57f38 100644 --- a/tests/Fist/regtest-1-4/water_charge_array_pme.inp +++ b/tests/Fist/regtest-1-4/water_charge_array_pme.inp @@ -1,22 +1,42 @@ +&GLOBAL + PROJECT water_charge_no_array_pme + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD + &PRINT + &RESTART + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION + #CPQA DEPENDS water_charge_no_array_pme.inp #CPQA TEST COMPARE-SCALAR water_charge_no_array_pme "POTENTIAL ENERGY" 3 - &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGES -0.8476 - 0.4238 - 0.4238 + 0.4238 + 0.4238 &END CHARGES &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE pme ALPHA .44 + EWALD_TYPE pme NS_MAX 25 &END EWALD &END POISSON @@ -26,27 +46,8 @@ ABC 5. 5. 5. &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_1.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_charge_no_array_pme - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 100 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD - &PRINT - &RESTART - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-1-4/water_charge_no_array.inp b/tests/Fist/regtest-1-4/water_charge_no_array.inp index 05ee931132..d894e5bf9f 100644 --- a/tests/Fist/regtest-1-4/water_charge_no_array.inp +++ b/tests/Fist/regtest-1-4/water_charge_no_array.inp @@ -1,9 +1,30 @@ +&GLOBAL + PROJECT water_charge_no_array + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD + &PRINT + &RESTART + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -15,8 +36,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -27,27 +48,8 @@ ABC 5. 5. 5. &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_1.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_charge_no_array - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 100 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD - &PRINT - &RESTART - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-1-4/water_charge_no_array_ewald.inp b/tests/Fist/regtest-1-4/water_charge_no_array_ewald.inp index 2508fd7a90..3553982618 100644 --- a/tests/Fist/regtest-1-4/water_charge_no_array_ewald.inp +++ b/tests/Fist/regtest-1-4/water_charge_no_array_ewald.inp @@ -1,9 +1,30 @@ +&GLOBAL + PROJECT water_charge_no_array_ewald + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD + &PRINT + &RESTART + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -15,8 +36,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 29 &END EWALD &END POISSON @@ -26,27 +47,8 @@ ABC 5. 5. 5. &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_1.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_charge_no_array_ewald - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 100 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD - &PRINT - &RESTART - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-1-4/water_charge_no_array_pme.inp b/tests/Fist/regtest-1-4/water_charge_no_array_pme.inp index ac13e08bef..78369dc735 100644 --- a/tests/Fist/regtest-1-4/water_charge_no_array_pme.inp +++ b/tests/Fist/regtest-1-4/water_charge_no_array_pme.inp @@ -1,9 +1,30 @@ +&GLOBAL + PROJECT water_charge_no_array_pme + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD + &PRINT + &RESTART + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -15,8 +36,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE pme ALPHA .44 + EWALD_TYPE pme NS_MAX 25 &END EWALD &END POISSON @@ -26,27 +47,8 @@ ABC 5. 5. 5. &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_1.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_charge_no_array_pme - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 100 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD - &PRINT - &RESTART - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-10/2gly_mtd_dprmsd.inp b/tests/Fist/regtest-10/2gly_mtd_dprmsd.inp index 91b5b90b9a..f367d6a412 100644 --- a/tests/Fist/regtest-10/2gly_mtd_dprmsd.inp +++ b/tests/Fist/regtest-10/2gly_mtd_dprmsd.inp @@ -1,145 +1,147 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT 2gly_mtd_dprmsd + RUN_TYPE MD +&END GLOBAL + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS F + LAGRANGE + NT_HILLS 40 + TEMPERATURE 100. + TEMP_TOL 50 + WW 1.0e-4 + &METAVAR + COLVAR 1 + LAMBDA 4.5 + MASS 2.0 + SCALE 0.03 + &END METAVAR + &PRINT + &COLVAR + COMMON_ITERATION_LEVELS 3 + &EACH + MD 1 + &END EACH + &END COLVAR + &HILLS + COMMON_ITERATION_LEVELS 3 + &EACH + MD 1 + &END EACH + &END HILLS + &END PRINT + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVT + STEPS 50 + TEMPERATURE 300.0 + TEMP_TOL 50 + TIMESTEP 1 + &PRINT + &ENERGY + ADD_LAST NUMERIC + &EACH + MD 10 + &END EACH + &END ENERGY + &END PRINT + &THERMOSTAT + TYPE NOSE + &NOSE + LENGTH 6 + MTS 2 + TIMECON 1500 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART + &EACH + MD 100 + &END EACH + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY + &EACH + MD 10 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/2gly.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/2gly.pot &SPLINE EMAX_ACCURACY 500.0 - EMAX_SPLINE 1.0E10 + EMAX_SPLINE 1.0E10 EPS_SPLINE 1.0E-6 R0_NB [bohr] 0.0001 - RCUT_NB 20.0 - &END + RCUT_NB 20.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 29 &END EWALD &END POISSON &PRINT &FF_INFO SPLINE_INFO - &END - &END + &END FF_INFO + &END PRINT &END MM &SUBSYS &CELL ABC 30.0 30.0 30.0 &END CELL + &COLVAR + &DISTANCE_FROM_PATH + ALIGN_FRAMES T + ATOMS 1 5 8 9 10 12 15 16 17 + DISTANCES_RMSD + LAMBDA 0.1 + SUBSET_TYPE LIST + &FRAME + COORD_FILE_NAME ../sample_xyz/MOL.0.xyz + &END FRAME + &FRAME + COORD_FILE_NAME ../sample_xyz/MOL.1.xyz + &END FRAME + &FRAME + COORD_FILE_NAME ../sample_xyz/MOL.2.xyz + &END FRAME + &FRAME + COORD_FILE_NAME ../sample_xyz/MOL.3.xyz + &END FRAME + &FRAME + COORD_FILE_NAME ../sample_xyz/MOL.4.xyz + &END FRAME + # &MAP + # RANGE 2 12 + # RANGE 2 12 + # GRID_SPACING 0.5 + # GRID_SPACING 0.5 + # &END + &END DISTANCE_FROM_PATH + &END COLVAR &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../sample_pdb/2gly.pdb - COORDINATE PDB CONNECTIVITY UPSF - CONN_FILE_NAME ../sample_psf/2gly.psf + CONN_FILE_NAME ../sample_psf/2gly.psf + COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/2gly.pdb &END TOPOLOGY - &COLVAR - &DISTANCE_FROM_PATH - LAMBDA 0.1 - DISTANCES_RMSD - &FRAME - COORD_FILE_NAME ../sample_xyz/MOL.0.xyz - &END - &FRAME - COORD_FILE_NAME ../sample_xyz/MOL.1.xyz - &END - &FRAME - COORD_FILE_NAME ../sample_xyz/MOL.2.xyz - &END - &FRAME - COORD_FILE_NAME ../sample_xyz/MOL.3.xyz - &END - &FRAME - COORD_FILE_NAME ../sample_xyz/MOL.4.xyz - &END - SUBSET_TYPE LIST - ATOMS 1 5 8 9 10 12 15 16 17 - ALIGN_FRAMES T -# &MAP -# RANGE 2 12 -# RANGE 2 12 -# GRID_SPACING 0.5 -# GRID_SPACING 0.5 -# &END - &END - &END &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT 2gly_mtd_dprmsd - PRINT_LEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &FREE_ENERGY - &METADYN - DO_HILLS F - LAGRANGE - NT_HILLS 40 - WW 1.0e-4 - TEMPERATURE 100. - TEMP_TOL 50 - &METAVAR - COLVAR 1 - LAMBDA 4.5 - MASS 2.0 - SCALE 0.03 - &END - &PRINT - &COLVAR - COMMON_ITERATION_LEVELS 3 - &EACH - MD 1 - &END - &END - &HILLS - COMMON_ITERATION_LEVELS 3 - &EACH - MD 1 - &END - &END - &END - &END METADYN - &END FREE_ENERGY - &MD - ENSEMBLE NVT - STEPS 50 - TIMESTEP 1 - TEMPERATURE 300.0 - TEMP_TOL 50 - &THERMOSTAT - TYPE NOSE - &NOSE - LENGTH 6 - YOSHIDA 3 - TIMECON 1500 - MTS 2 - &END NOSE - &END THERMOSTAT - &PRINT - &ENERGY - &EACH - MD 10 - &END - ADD_LAST NUMERIC - &END - &END PRINT - &END MD - &PRINT - &RESTART - &EACH - MD 100 - &END - &END - &TRAJECTORY - &EACH - MD 10 - &END - &END - &RESTART_HISTORY OFF - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-10/2gly_mtd_rp_dp_rmsd.inp b/tests/Fist/regtest-10/2gly_mtd_rp_dp_rmsd.inp index 378bce2bd1..b9c04086a2 100644 --- a/tests/Fist/regtest-10/2gly_mtd_rp_dp_rmsd.inp +++ b/tests/Fist/regtest-10/2gly_mtd_rp_dp_rmsd.inp @@ -1,169 +1,171 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT 2gly_mtd_rp_dp_rmsd + RUN_TYPE MD +&END GLOBAL + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS F + LAGRANGE + NT_HILLS 40 + TEMPERATURE 100. + TEMP_TOL 50 + WW 1.0e-4 + &METAVAR + COLVAR 1 + LAMBDA 4.5 + MASS 2.0 + SCALE 0.03 + &END METAVAR + &METAVAR + COLVAR 2 + LAMBDA 4.5 + MASS 2.0 + SCALE 0.03 + &END METAVAR + &PRINT + &COLVAR + COMMON_ITERATION_LEVELS 3 + &EACH + MD 1 + &END EACH + &END COLVAR + &HILLS + COMMON_ITERATION_LEVELS 3 + &EACH + MD 1 + &END EACH + &END HILLS + &END PRINT + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVT + STEPS 50 + TEMPERATURE 300.0 + TEMP_TOL 50 + TIMESTEP 1 + &PRINT + &ENERGY + ADD_LAST NUMERIC + &EACH + MD 10 + &END EACH + &END ENERGY + &END PRINT + &THERMOSTAT + TYPE NOSE + &NOSE + LENGTH 6 + MTS 2 + TIMECON 1500 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART + &EACH + MD 100 + &END EACH + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY + &EACH + MD 10 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/2gly.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/2gly.pot &SPLINE EMAX_ACCURACY 500.0 - EMAX_SPLINE 1.0E10 + EMAX_SPLINE 1.0E10 EPS_SPLINE 1.0E-6 R0_NB [bohr] 0.0001 - RCUT_NB 20.0 - &END + RCUT_NB 20.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 29 &END EWALD &END POISSON &PRINT &FF_INFO SPLINE_INFO - &END - &END + &END FF_INFO + &END PRINT &END MM &SUBSYS &CELL ABC 30.0 30.0 30.0 &END CELL + &COLVAR + &REACTION_PATH + ALIGN_FRAMES T + ATOMS 1 5 8 9 10 12 15 16 17 + DISTANCES_RMSD + LAMBDA 0.1 + SUBSET_TYPE LIST + &FRAME + COORD_FILE_NAME ../sample_xyz/MOL.0.xyz + &END FRAME + &FRAME + COORD_FILE_NAME ../sample_xyz/MOL.1.xyz + &END FRAME + &FRAME + COORD_FILE_NAME ../sample_xyz/MOL.2.xyz + &END FRAME + &FRAME + COORD_FILE_NAME ../sample_xyz/MOL.3.xyz + &END FRAME + &FRAME + COORD_FILE_NAME ../sample_xyz/MOL.4.xyz + &END FRAME + &END REACTION_PATH + &END COLVAR + &COLVAR + &DISTANCE_FROM_PATH + ALIGN_FRAMES T + ATOMS 1 5 8 9 10 12 15 16 17 + DISTANCES_RMSD + LAMBDA 0.1 + SUBSET_TYPE LIST + &FRAME + COORD_FILE_NAME ../sample_xyz/MOL.0.xyz + &END FRAME + &FRAME + COORD_FILE_NAME ../sample_xyz/MOL.1.xyz + &END FRAME + &FRAME + COORD_FILE_NAME ../sample_xyz/MOL.2.xyz + &END FRAME + &FRAME + COORD_FILE_NAME ../sample_xyz/MOL.3.xyz + &END FRAME + &FRAME + COORD_FILE_NAME ../sample_xyz/MOL.4.xyz + &END FRAME + &END DISTANCE_FROM_PATH + &END COLVAR &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../sample_pdb/2gly.pdb - COORDINATE PDB CONNECTIVITY UPSF - CONN_FILE_NAME ../sample_psf/2gly.psf + CONN_FILE_NAME ../sample_psf/2gly.psf + COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/2gly.pdb &END TOPOLOGY - &COLVAR - &REACTION_PATH - LAMBDA 0.1 - DISTANCES_RMSD - &FRAME - COORD_FILE_NAME ../sample_xyz/MOL.0.xyz - &END - &FRAME - COORD_FILE_NAME ../sample_xyz/MOL.1.xyz - &END - &FRAME - COORD_FILE_NAME ../sample_xyz/MOL.2.xyz - &END - &FRAME - COORD_FILE_NAME ../sample_xyz/MOL.3.xyz - &END - &FRAME - COORD_FILE_NAME ../sample_xyz/MOL.4.xyz - &END - SUBSET_TYPE LIST - ATOMS 1 5 8 9 10 12 15 16 17 - ALIGN_FRAMES T - &END - &END - &COLVAR - &DISTANCE_FROM_PATH - LAMBDA 0.1 - DISTANCES_RMSD - &FRAME - COORD_FILE_NAME ../sample_xyz/MOL.0.xyz - &END - &FRAME - COORD_FILE_NAME ../sample_xyz/MOL.1.xyz - &END - &FRAME - COORD_FILE_NAME ../sample_xyz/MOL.2.xyz - &END - &FRAME - COORD_FILE_NAME ../sample_xyz/MOL.3.xyz - &END - &FRAME - COORD_FILE_NAME ../sample_xyz/MOL.4.xyz - &END - SUBSET_TYPE LIST - ATOMS 1 5 8 9 10 12 15 16 17 - ALIGN_FRAMES T - &END - &END &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT 2gly_mtd_rp_dp_rmsd - PRINT_LEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &FREE_ENERGY - &METADYN - DO_HILLS F - LAGRANGE - NT_HILLS 40 - WW 1.0e-4 - TEMPERATURE 100. - TEMP_TOL 50 - &METAVAR - COLVAR 1 - LAMBDA 4.5 - MASS 2.0 - SCALE 0.03 - &END - &METAVAR - COLVAR 2 - LAMBDA 4.5 - MASS 2.0 - SCALE 0.03 - &END - &PRINT - &COLVAR - COMMON_ITERATION_LEVELS 3 - &EACH - MD 1 - &END - &END - &HILLS - COMMON_ITERATION_LEVELS 3 - &EACH - MD 1 - &END - &END - &END - &END METADYN - &END FREE_ENERGY - &MD - ENSEMBLE NVT - STEPS 50 - TIMESTEP 1 - TEMPERATURE 300.0 - TEMP_TOL 50 - &THERMOSTAT - TYPE NOSE - &NOSE - LENGTH 6 - YOSHIDA 3 - TIMECON 1500 - MTS 2 - &END NOSE - &END THERMOSTAT - &PRINT - &ENERGY - &EACH - MD 10 - &END - ADD_LAST NUMERIC - &END - &END PRINT - &END MD - &PRINT - &RESTART - &EACH - MD 100 - &END - &END - &TRAJECTORY - &EACH - MD 10 - &END - &END - &RESTART_HISTORY OFF - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-10/2gly_mtd_rprmsd.inp b/tests/Fist/regtest-10/2gly_mtd_rprmsd.inp index f0aef0bbdb..cbc2aa07e7 100644 --- a/tests/Fist/regtest-10/2gly_mtd_rprmsd.inp +++ b/tests/Fist/regtest-10/2gly_mtd_rprmsd.inp @@ -1,145 +1,147 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT 2gly_mtd_rprmsd + RUN_TYPE MD +&END GLOBAL + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS F + LAGRANGE + NT_HILLS 40 + TEMPERATURE 100. + TEMP_TOL 50 + WW 1.0e-4 + &METAVAR + COLVAR 1 + LAMBDA 4.5 + MASS 2.0 + SCALE 0.03 + &END METAVAR + &PRINT + &COLVAR + COMMON_ITERATION_LEVELS 3 + &EACH + MD 1 + &END EACH + &END COLVAR + &HILLS + COMMON_ITERATION_LEVELS 3 + &EACH + MD 1 + &END EACH + &END HILLS + &END PRINT + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVT + STEPS 50 + TEMPERATURE 300.0 + TEMP_TOL 50 + TIMESTEP 1 + &PRINT + &ENERGY + ADD_LAST NUMERIC + &EACH + MD 10 + &END EACH + &END ENERGY + &END PRINT + &THERMOSTAT + TYPE NOSE + &NOSE + LENGTH 6 + MTS 2 + TIMECON 1500 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART + &EACH + MD 100 + &END EACH + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY + &EACH + MD 10 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/2gly.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/2gly.pot &SPLINE EMAX_ACCURACY 500.0 - EMAX_SPLINE 1.0E10 + EMAX_SPLINE 1.0E10 EPS_SPLINE 1.0E-6 R0_NB [bohr] 0.0001 - RCUT_NB 20.0 - &END + RCUT_NB 20.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 29 &END EWALD &END POISSON &PRINT &FF_INFO SPLINE_INFO - &END - &END + &END FF_INFO + &END PRINT &END MM &SUBSYS &CELL ABC 30.0 30.0 30.0 &END CELL + &COLVAR + &REACTION_PATH + ALIGN_FRAMES T + ATOMS 1 5 8 9 10 12 15 16 17 + DISTANCES_RMSD + LAMBDA 0.1 + SUBSET_TYPE LIST + &FRAME + COORD_FILE_NAME ../sample_xyz//MOL.0.xyz + &END FRAME + &FRAME + COORD_FILE_NAME ../sample_xyz//MOL.1.xyz + &END FRAME + &FRAME + COORD_FILE_NAME ../sample_xyz//MOL.2.xyz + &END FRAME + &FRAME + COORD_FILE_NAME ../sample_xyz//MOL.3.xyz + &END FRAME + &FRAME + COORD_FILE_NAME ../sample_xyz//MOL.4.xyz + &END FRAME + # &MAP + # RANGE 2 12 + # RANGE 2 12 + # GRID_SPACING 0.5 + # GRID_SPACING 0.5 + # &END + &END REACTION_PATH + &END COLVAR &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../sample_pdb/2gly.pdb - COORDINATE PDB CONNECTIVITY UPSF - CONN_FILE_NAME ../sample_psf/2gly.psf + CONN_FILE_NAME ../sample_psf/2gly.psf + COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/2gly.pdb &END TOPOLOGY - &COLVAR - &REACTION_PATH - LAMBDA 0.1 - DISTANCES_RMSD - &FRAME - COORD_FILE_NAME ../sample_xyz//MOL.0.xyz - &END - &FRAME - COORD_FILE_NAME ../sample_xyz//MOL.1.xyz - &END - &FRAME - COORD_FILE_NAME ../sample_xyz//MOL.2.xyz - &END - &FRAME - COORD_FILE_NAME ../sample_xyz//MOL.3.xyz - &END - &FRAME - COORD_FILE_NAME ../sample_xyz//MOL.4.xyz - &END - SUBSET_TYPE LIST - ATOMS 1 5 8 9 10 12 15 16 17 - ALIGN_FRAMES T -# &MAP -# RANGE 2 12 -# RANGE 2 12 -# GRID_SPACING 0.5 -# GRID_SPACING 0.5 -# &END - &END - &END &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT 2gly_mtd_rprmsd - PRINT_LEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &FREE_ENERGY - &METADYN - DO_HILLS F - LAGRANGE - NT_HILLS 40 - WW 1.0e-4 - TEMPERATURE 100. - TEMP_TOL 50 - &METAVAR - COLVAR 1 - LAMBDA 4.5 - MASS 2.0 - SCALE 0.03 - &END - &PRINT - &COLVAR - COMMON_ITERATION_LEVELS 3 - &EACH - MD 1 - &END - &END - &HILLS - COMMON_ITERATION_LEVELS 3 - &EACH - MD 1 - &END - &END - &END - &END METADYN - &END FREE_ENERGY - &MD - ENSEMBLE NVT - STEPS 50 - TIMESTEP 1 - TEMPERATURE 300.0 - TEMP_TOL 50 - &THERMOSTAT - TYPE NOSE - &NOSE - LENGTH 6 - YOSHIDA 3 - TIMECON 1500 - MTS 2 - &END NOSE - &END THERMOSTAT - &PRINT - &ENERGY - &EACH - MD 10 - &END - ADD_LAST NUMERIC - &END - &END PRINT - &END MD - &PRINT - &RESTART - &EACH - MD 100 - &END - &END - &TRAJECTORY - &EACH - MD 10 - &END - &END - &RESTART_HISTORY OFF - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-10/ar3_angvel_zero_000.inp b/tests/Fist/regtest-10/ar3_angvel_zero_000.inp index 7677e02870..0e96089739 100644 --- a/tests/Fist/regtest-10/ar3_angvel_zero_000.inp +++ b/tests/Fist/regtest-10/ar3_angvel_zero_000.inp @@ -1,3 +1,17 @@ +&GLOBAL + PROJECT ar3_angvel_zero_000 + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ANGVEL_ZERO T + ENSEMBLE NVE + STEPS 20 + TEMPERATURE 300 + TIMESTEP 0.5 + &END MD +&END MOTION &FORCE_EVAL METHOD FIST @@ -7,13 +21,13 @@ &CHARGE ATOM Ar CHARGE 0.0 - &END + &END CHARGE &NONBONDED &LENNARD-JONES - atoms Ar Ar + ATOMS Ar Ar EPSILON 119.8 - SIGMA 3.405 RCUT 8.4 + SIGMA 3.405 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD @@ -35,16 +49,3 @@ &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ar3_angvel_zero_000 - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 20 - TIMESTEP 0.5 - TEMPERATURE 300 - ANGVEL_ZERO T - &END MD -&END MOTION diff --git a/tests/Fist/regtest-10/ar3_angvel_zero_001.inp b/tests/Fist/regtest-10/ar3_angvel_zero_001.inp index 0e68ba002c..791c93ff1c 100644 --- a/tests/Fist/regtest-10/ar3_angvel_zero_001.inp +++ b/tests/Fist/regtest-10/ar3_angvel_zero_001.inp @@ -1,3 +1,25 @@ +&GLOBAL + PROJECT ar3_angvel_zero_001 + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ANGVEL_ZERO T + ENSEMBLE NVE + STEPS 20 + TEMPERATURE 300 + TIMESTEP 0.5 + &END MD + &PRINT + &RESTART + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST &MM @@ -6,13 +28,13 @@ &CHARGE ATOM Ar CHARGE 0.0 - &END + &END CHARGE &NONBONDED &LENNARD-JONES - atoms Ar Ar + ATOMS Ar Ar EPSILON 119.8 - SIGMA 3.405 RCUT 8.4 + SIGMA 3.405 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD @@ -33,23 +55,3 @@ &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ar3_angvel_zero_001 - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 20 - TIMESTEP 0.5 - TEMPERATURE 300 - ANGVEL_ZERO T - &END MD - &PRINT - &RESTART - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-10/ar3_angvel_zero_002.inp b/tests/Fist/regtest-10/ar3_angvel_zero_002.inp index a0ba0b72e2..a1ecc88da4 100644 --- a/tests/Fist/regtest-10/ar3_angvel_zero_002.inp +++ b/tests/Fist/regtest-10/ar3_angvel_zero_002.inp @@ -1,5 +1,23 @@ -#CPQA DEPENDS ar3_angvel_zero_000.inp +&GLOBAL + PROJECT ar3_angvel_zero_000 + RUN_TYPE md +&END GLOBAL +&EXT_RESTART + RESTART_FILE_NAME ar3_angvel_zero_000-1.restart +&END EXT_RESTART + +&MOTION + &MD + ANGVEL_ZERO T + ENSEMBLE NVE + STEPS 20 + TEMPERATURE 300 + TIMESTEP 0.5 + &END MD +&END MOTION + +#CPQA DEPENDS ar3_angvel_zero_000.inp &FORCE_EVAL METHOD FIST &MM @@ -8,13 +26,13 @@ &CHARGE ATOM Ar CHARGE 0.0 - &END + &END CHARGE &NONBONDED &LENNARD-JONES - atoms Ar Ar + ATOMS Ar Ar EPSILON 119.8 - SIGMA 3.405 RCUT 8.4 + SIGMA 3.405 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD @@ -36,19 +54,3 @@ &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ar3_angvel_zero_000 - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 20 - TIMESTEP 0.5 - TEMPERATURE 300 - ANGVEL_ZERO T - &END MD -&END MOTION -&EXT_RESTART - RESTART_FILE_NAME ar3_angvel_zero_000-1.restart -&END diff --git a/tests/Fist/regtest-10/c60_meta_lagr.inp b/tests/Fist/regtest-10/c60_meta_lagr.inp index 79038d2afa..51d00736fe 100644 --- a/tests/Fist/regtest-10/c60_meta_lagr.inp +++ b/tests/Fist/regtest-10/c60_meta_lagr.inp @@ -1,112 +1,107 @@ @SET INDEX 20 &GLOBAL - PROJECT c60_meta_lagr PRINT_LEVEL LOW + PROJECT c60_meta_lagr RUN_TYPE md &END GLOBAL + &MOTION - &MD - ENSEMBLE NVT - &THERMOSTAT - TYPE CSVR - &CSVR - TIMECON 20. - &END - &END - STEPS 100 - TIMESTEP 1.0 - TEMPERATURE 300.0 - &PRINT - &PROGRAM_RUN_INFO - &EACH - MD ${INDEX} - &END - &END - &ENERGY - &EACH - MD ${INDEX} - &END - &END ENERGY - &END PRINT - &END MD - &PRINT - &TRAJECTORY - &EACH - MD ${INDEX} - &END - &END TRAJECTORY - &VELOCITIES OFF - &END VELOCITIES - &RESTART OFF - &END RESTART - &RESTART_HISTORY OFF - &END RESTART_HISTORY - &END PRINT &FREE_ENERGY &METADYN DO_HILLS - LANGEVIN - TEMPERATURE 10000. LAGRANGE + LANGEVIN NT_HILLS 10 + TEMPERATURE 10000. WW 1.0e-2 &METAVAR - LAMBDA 0.1 - MASS 10.0 - SCALE 0.1 COLVAR 1 GAMMA 0.004 - &END METAVAR - &METAVAR LAMBDA 0.1 MASS 10.0 SCALE 0.1 + &END METAVAR + &METAVAR COLVAR 2 GAMMA 0.004 + LAMBDA 0.1 + MASS 10.0 + SCALE 0.1 &END METAVAR &PRINT &COLVAR COMMON_ITERATION_LEVELS 10 - &END + &END COLVAR &HILLS COMMON_ITERATION_LEVELS 10 - &END - &END + &END HILLS + &END PRINT &END METADYN - &END -&END MOTION -&FORCE_EVAL + &END FREE_ENERGY + &MD + ENSEMBLE NVT + STEPS 100 + TEMPERATURE 300.0 + TIMESTEP 1.0 + &PRINT + &ENERGY + &EACH + MD ${INDEX} + &END EACH + &END ENERGY + &PROGRAM_RUN_INFO + &EACH + MD ${INDEX} + &END EACH + &END PROGRAM_RUN_INFO + &END PRINT + &THERMOSTAT + TYPE CSVR + &CSVR + TIMECON 20. + &END CSVR + &END THERMOSTAT + &END MD &PRINT - &PROGRAM_RUN_INFO + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY &EACH MD ${INDEX} - &END - &END - &END + &END EACH + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + +&FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &SPLINE - EPS_SPLINE 1.E-6 - &END &NONBONDED &TERSOFF - ATOMS C C - A 1.3936E3 - B 3.467E2 - lambda1 3.4879 - lambda2 2.2119 - alpha 0.00 - beta 1.5724E-7 - n 7.2751E-1 - c 3.8049E4 - d 4.384 - h -5.7058E-1 - lambda3 0.0000 - bigR 1.95 - bigD 0.15 + A 1.3936E3 + ALPHA 0.00 + ATOMS C C + B 3.467E2 + BETA 1.5724E-7 + BIGD 0.15 + BIGR 1.95 + C 3.8049E4 + D 4.384 + H -5.7058E-1 + LAMBDA1 3.4879 + LAMBDA2 2.2119 + LAMBDA3 0.0000 + N 7.2751E-1 &END TERSOFF &END NONBONDED + &SPLINE + EPS_SPLINE 1.E-6 + &END SPLINE &END FORCEFIELD &POISSON &EWALD @@ -114,25 +109,32 @@ &END EWALD &END POISSON &END MM + &PRINT + &PROGRAM_RUN_INFO + &EACH + MD ${INDEX} + &END EACH + &END PROGRAM_RUN_INFO + &END PRINT &SUBSYS &CELL - ABC 30. 30. 30. + ABC 30. 30. 30. &END CELL - &TOPOLOGY - COORDINATE XYZ - COORD_FILE_NAME ../sample_xyz/c60.xyz - CONNECTIVITY OFF - &END TOPOLOGY # COLVARS &COLVAR &DISTANCE ATOMS 45 30 - &END - &END + &END DISTANCE + &END COLVAR &COLVAR &DISTANCE - ATOMS 31 2 - &END - &END + ATOMS 31 2 + &END DISTANCE + &END COLVAR + &TOPOLOGY + CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/c60.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-10/c60_pl_pl_angl1_restr.inp b/tests/Fist/regtest-10/c60_pl_pl_angl1_restr.inp index 5d811b82df..b0b9587e2d 100644 --- a/tests/Fist/regtest-10/c60_pl_pl_angl1_restr.inp +++ b/tests/Fist/regtest-10/c60_pl_pl_angl1_restr.inp @@ -1,90 +1,85 @@ @SET INDEX 1 &GLOBAL - PROJECT c60_pl_pl_angl1_restr PRINT_LEVEL LOW + PROJECT c60_pl_pl_angl1_restr RUN_TYPE md &END GLOBAL + &MOTION &CONSTRAINT - &COLLECTIVE - COLVAR 1 - TARGET [deg] 70.0 - INTERMOLECULAR - &RESTRAINT - K [kcalmol*deg^-2] 10.0 - &END - &END - &END + &COLLECTIVE + COLVAR 1 + INTERMOLECULAR + TARGET [deg] 70.0 + &RESTRAINT + K [kcalmol*deg^-2] 10.0 + &END RESTRAINT + &END COLLECTIVE + &END CONSTRAINT &MD ENSEMBLE NVT + STEPS 200 + TEMPERATURE 300.0 + TIMESTEP 1.0 + &PRINT + &ENERGY + &EACH + MD ${INDEX} + &END EACH + &END ENERGY + &PROGRAM_RUN_INFO + &EACH + MD ${INDEX} + &END EACH + &END PROGRAM_RUN_INFO + &END PRINT &THERMOSTAT TYPE CSVR &CSVR TIMECON 10. - &END - &END - STEPS 200 - TIMESTEP 1.0 - TEMPERATURE 300.0 - &PRINT - &PROGRAM_RUN_INFO - &EACH - MD ${INDEX} - &END - &END - &ENERGY - &EACH - MD ${INDEX} - &END - &END ENERGY - &END PRINT + &END CSVR + &END THERMOSTAT &END MD &PRINT - &TRAJECTORY - &EACH - MD ${INDEX} - &END - &END TRAJECTORY - &VELOCITIES OFF - &END VELOCITIES &RESTART OFF &END RESTART &RESTART_HISTORY OFF &END RESTART_HISTORY - &END PRINT -&END MOTION -&FORCE_EVAL - &PRINT - &PROGRAM_RUN_INFO + &TRAJECTORY &EACH MD ${INDEX} - &END - &END - &END + &END EACH + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + +&FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &SPLINE - EPS_SPLINE 1.E-6 - &END &NONBONDED &TERSOFF - ATOMS C C - A 1.3936E3 - B 3.467E2 - lambda1 3.4879 - lambda2 2.2119 - alpha 0.00 - beta 1.5724E-7 - n 7.2751E-1 - c 3.8049E4 - d 4.384 - h -5.7058E-1 - lambda3 0.0000 - bigR 1.95 - bigD 0.15 + A 1.3936E3 + ALPHA 0.00 + ATOMS C C + B 3.467E2 + BETA 1.5724E-7 + BIGD 0.15 + BIGR 1.95 + C 3.8049E4 + D 4.384 + H -5.7058E-1 + LAMBDA1 3.4879 + LAMBDA2 2.2119 + LAMBDA3 0.0000 + N 7.2751E-1 &END TERSOFF &END NONBONDED + &SPLINE + EPS_SPLINE 1.E-6 + &END SPLINE &END FORCEFIELD &POISSON &EWALD @@ -92,27 +87,34 @@ &END EWALD &END POISSON &END MM + &PRINT + &PROGRAM_RUN_INFO + &EACH + MD ${INDEX} + &END EACH + &END PROGRAM_RUN_INFO + &END PRINT &SUBSYS &CELL - ABC 30. 30. 30. + ABC 30. 30. 30. &END CELL - &TOPOLOGY - COORDINATE XYZ - COORD_FILE_NAME ../sample_xyz/c60.xyz - CONNECTIVITY OFF - &END TOPOLOGY # COLVARS &COLVAR &ANGLE_PLANE_PLANE &PLANE - DEF_TYPE ATOMS ATOMS 17 25 50 - &END + DEF_TYPE ATOMS + &END PLANE &PLANE DEF_TYPE VECTOR NORMAL_VECTOR 0.0 0.0 1.0 - &END - &END - &END + &END PLANE + &END ANGLE_PLANE_PLANE + &END COLVAR + &TOPOLOGY + CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/c60.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-10/c60_pl_pl_angl2_restr.inp b/tests/Fist/regtest-10/c60_pl_pl_angl2_restr.inp index bfaac7abe3..cfb6e50e92 100644 --- a/tests/Fist/regtest-10/c60_pl_pl_angl2_restr.inp +++ b/tests/Fist/regtest-10/c60_pl_pl_angl2_restr.inp @@ -1,90 +1,85 @@ @SET INDEX 1 &GLOBAL - PROJECT c60_pl_pl_angl2_restr PRINT_LEVEL LOW + PROJECT c60_pl_pl_angl2_restr RUN_TYPE md &END GLOBAL + &MOTION &CONSTRAINT - &COLLECTIVE - COLVAR 1 - TARGET [deg] 10.0 - INTERMOLECULAR - &RESTRAINT - K [kcalmol] 10.0 - &END - &END - &END + &COLLECTIVE + COLVAR 1 + INTERMOLECULAR + TARGET [deg] 10.0 + &RESTRAINT + K [kcalmol] 10.0 + &END RESTRAINT + &END COLLECTIVE + &END CONSTRAINT &MD ENSEMBLE NVT + STEPS 200 + TEMPERATURE 300.0 + TIMESTEP 1.0 + &PRINT + &ENERGY + &EACH + MD ${INDEX} + &END EACH + &END ENERGY + &PROGRAM_RUN_INFO + &EACH + MD ${INDEX} + &END EACH + &END PROGRAM_RUN_INFO + &END PRINT &THERMOSTAT TYPE CSVR &CSVR TIMECON 20. - &END - &END - STEPS 200 - TIMESTEP 1.0 - TEMPERATURE 300.0 - &PRINT - &PROGRAM_RUN_INFO - &EACH - MD ${INDEX} - &END - &END - &ENERGY - &EACH - MD ${INDEX} - &END - &END ENERGY - &END PRINT + &END CSVR + &END THERMOSTAT &END MD &PRINT - &TRAJECTORY - &EACH - MD ${INDEX} - &END - &END TRAJECTORY - &VELOCITIES OFF - &END VELOCITIES &RESTART OFF &END RESTART &RESTART_HISTORY OFF &END RESTART_HISTORY - &END PRINT -&END MOTION -&FORCE_EVAL - &PRINT - &PROGRAM_RUN_INFO + &TRAJECTORY &EACH MD ${INDEX} - &END - &END - &END + &END EACH + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + +&FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &SPLINE - EPS_SPLINE 1.E-6 - &END &NONBONDED &TERSOFF - ATOMS C C - A 1.3936E3 - B 3.467E2 - lambda1 3.4879 - lambda2 2.2119 - alpha 0.00 - beta 1.5724E-7 - n 7.2751E-1 - c 3.8049E4 - d 4.384 - h -5.7058E-1 - lambda3 0.0000 - bigR 1.95 - bigD 0.15 + A 1.3936E3 + ALPHA 0.00 + ATOMS C C + B 3.467E2 + BETA 1.5724E-7 + BIGD 0.15 + BIGR 1.95 + C 3.8049E4 + D 4.384 + H -5.7058E-1 + LAMBDA1 3.4879 + LAMBDA2 2.2119 + LAMBDA3 0.0000 + N 7.2751E-1 &END TERSOFF &END NONBONDED + &SPLINE + EPS_SPLINE 1.E-6 + &END SPLINE &END FORCEFIELD &POISSON &EWALD @@ -92,27 +87,34 @@ &END EWALD &END POISSON &END MM + &PRINT + &PROGRAM_RUN_INFO + &EACH + MD ${INDEX} + &END EACH + &END PROGRAM_RUN_INFO + &END PRINT &SUBSYS &CELL - ABC 30. 30. 30. + ABC 30. 30. 30. &END CELL - &TOPOLOGY - COORDINATE XYZ - COORD_FILE_NAME ../sample_xyz/c60.xyz - CONNECTIVITY OFF - &END TOPOLOGY # COLVARS &COLVAR &ANGLE_PLANE_PLANE &PLANE - DEF_TYPE ATOMS ATOMS 2 4 5 - &END - &PLANE DEF_TYPE ATOMS + &END PLANE + &PLANE ATOMS 32 34 35 - &END - &END - &END + DEF_TYPE ATOMS + &END PLANE + &END ANGLE_PLANE_PLANE + &END COLVAR + &TOPOLOGY + CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/c60.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-10/nh3-meta-0.inp b/tests/Fist/regtest-10/nh3-meta-0.inp index 25360d0969..6ad81d83ed 100644 --- a/tests/Fist/regtest-10/nh3-meta-0.inp +++ b/tests/Fist/regtest-10/nh3-meta-0.inp @@ -1,14 +1,54 @@ +&GLOBAL + PROJECT nh3-meta-0 + RUN_TYPE md +&END GLOBAL + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS + LAGRANGE + NT_HILLS 3 + WW 1.0e-2 + &METAVAR + COLVAR 1 + LAMBDA 0.1 + MASS 10.0 + SCALE 0.02 + &WALL + POSITION 0.0 + TYPE NONE + &END WALL + &WALL + POSITION -1.6 + TYPE NONE + &REFLECTIVE + DIRECTION WALL_MINUS + &END REFLECTIVE + &END WALL + &END METAVAR + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVE + STEPS 50 + TEMPERATURE 300.0 + TEMP_TOL 10.0 + TIMESTEP 1.0 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/nh3.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/nh3.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 O_SPLINE 6 &END EWALD @@ -18,55 +58,17 @@ &CELL ABC 10.0 10.0 10.0 &END CELL - &TOPOLOGY - CONN_FILE_NAME ../sample_psf/nh3.psf - CONNECTIVITY UPSF - COORD_FILE_NAME ../sample_pdb/nh3_1mol.pdb - COORDINATE pdb - &END TOPOLOGY &COLVAR - &DISTANCE_POINT_PLANE - ATOMS_PLANE 2 3 4 - ATOM_POINT 1 - &END DISTANCE_POINT_PLANE + &DISTANCE_POINT_PLANE + ATOMS_PLANE 2 3 4 + ATOM_POINT 1 + &END DISTANCE_POINT_PLANE &END COLVAR + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE_NAME ../sample_psf/nh3.psf + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/nh3_1mol.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT nh3-meta-0 - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 50 - TIMESTEP 1.0 - TEMPERATURE 300.0 - TEMP_TOL 10.0 - &END MD - &FREE_ENERGY - &METADYN - DO_HILLS - LAGRANGE - NT_HILLS 3 - WW 1.0e-2 - &METAVAR - LAMBDA 0.1 - MASS 10.0 - SCALE 0.02 - COLVAR 1 - &WALL - TYPE NONE - POSITION 0.0 - &END - &WALL - TYPE NONE - POSITION -1.6 - &REFLECTIVE - DIRECTION WALL_MINUS - &END - &END - &END METAVAR - &END METADYN - &END -&END MOTION diff --git a/tests/Fist/regtest-10/nh3-meta-1.inp b/tests/Fist/regtest-10/nh3-meta-1.inp index f93f463205..bb4b386df9 100644 --- a/tests/Fist/regtest-10/nh3-meta-1.inp +++ b/tests/Fist/regtest-10/nh3-meta-1.inp @@ -1,14 +1,57 @@ +&GLOBAL + PROJECT nh3-meta-1 + RUN_TYPE md +&END GLOBAL + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS + LAGRANGE + NT_HILLS 3 + WW 1.0e-2 + &METAVAR + COLVAR 1 + LAMBDA 0.1 + MASS 10.0 + SCALE 0.02 + &WALL + POSITION 0.0 + TYPE REFLECTIVE + &REFLECTIVE + DIRECTION WALL_PLUS + &END REFLECTIVE + &END WALL + &WALL + POSITION -1.6 + TYPE REFLECTIVE + &REFLECTIVE + DIRECTION WALL_MINUS + &END REFLECTIVE + &END WALL + &END METAVAR + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVE + STEPS 50 + TEMPERATURE 300.0 + TEMP_TOL 10.0 + TIMESTEP 1.0 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/nh3.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/nh3.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 O_SPLINE 6 &END EWALD @@ -18,58 +61,17 @@ &CELL ABC 10.0 10.0 10.0 &END CELL - &TOPOLOGY - CONN_FILE_NAME ../sample_psf/nh3.psf - CONNECTIVITY UPSF - COORD_FILE_NAME ../sample_pdb/nh3_1mol.pdb - COORDINATE pdb - &END TOPOLOGY &COLVAR - &DISTANCE_POINT_PLANE - ATOMS_PLANE 2 3 4 - ATOM_POINT 1 - &END DISTANCE_POINT_PLANE + &DISTANCE_POINT_PLANE + ATOMS_PLANE 2 3 4 + ATOM_POINT 1 + &END DISTANCE_POINT_PLANE &END COLVAR + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE_NAME ../sample_psf/nh3.psf + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/nh3_1mol.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT nh3-meta-1 - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 50 - TIMESTEP 1.0 - TEMPERATURE 300.0 - TEMP_TOL 10.0 - &END MD - &FREE_ENERGY - &METADYN - DO_HILLS - LAGRANGE - NT_HILLS 3 - WW 1.0e-2 - &METAVAR - LAMBDA 0.1 - MASS 10.0 - SCALE 0.02 - COLVAR 1 - &WALL - TYPE REFLECTIVE - POSITION 0.0 - &REFLECTIVE - DIRECTION WALL_PLUS - &END - &END - &WALL - TYPE REFLECTIVE - POSITION -1.6 - &REFLECTIVE - DIRECTION WALL_MINUS - &END - &END - &END METAVAR - &END METADYN - &END -&END MOTION diff --git a/tests/Fist/regtest-10/nh3-meta-2.inp b/tests/Fist/regtest-10/nh3-meta-2.inp index b4f354491e..b10d0cd1d3 100644 --- a/tests/Fist/regtest-10/nh3-meta-2.inp +++ b/tests/Fist/regtest-10/nh3-meta-2.inp @@ -1,14 +1,55 @@ +&GLOBAL + PROJECT nh3-meta-2 + RUN_TYPE md +&END GLOBAL + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS + LAGRANGE F + NT_HILLS 3 + WW 1.0e-3 + &METAVAR + COLVAR 1 + SCALE 0.02 + &WALL + POSITION -0.5 + TYPE REFLECTIVE + &REFLECTIVE + DIRECTION WALL_PLUS + &END REFLECTIVE + &END WALL + &WALL + POSITION -1.0 + TYPE REFLECTIVE + &REFLECTIVE + DIRECTION WALL_MINUS + &END REFLECTIVE + &END WALL + &END METAVAR + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVE + STEPS 50 + TEMPERATURE 300.0 + TEMP_TOL 10.0 + TIMESTEP 1.0 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/nh3.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/nh3.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 O_SPLINE 6 &END EWALD @@ -18,56 +59,17 @@ &CELL ABC 10.0 10.0 10.0 &END CELL - &TOPOLOGY - CONN_FILE_NAME ../sample_psf/nh3.psf - CONNECTIVITY UPSF - COORD_FILE_NAME ../sample_pdb/nh3_1mol.pdb - COORDINATE pdb - &END TOPOLOGY &COLVAR - &DISTANCE_POINT_PLANE - ATOMS_PLANE 2 3 4 - ATOM_POINT 1 - &END DISTANCE_POINT_PLANE + &DISTANCE_POINT_PLANE + ATOMS_PLANE 2 3 4 + ATOM_POINT 1 + &END DISTANCE_POINT_PLANE &END COLVAR + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE_NAME ../sample_psf/nh3.psf + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/nh3_1mol.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT nh3-meta-2 - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 50 - TIMESTEP 1.0 - TEMPERATURE 300.0 - TEMP_TOL 10.0 - &END MD - &FREE_ENERGY - &METADYN - DO_HILLS - LAGRANGE F - NT_HILLS 3 - WW 1.0e-3 - &METAVAR - SCALE 0.02 - COLVAR 1 - &WALL - TYPE REFLECTIVE - POSITION -0.5 - &REFLECTIVE - DIRECTION WALL_PLUS - &END - &END - &WALL - TYPE REFLECTIVE - POSITION -1.0 - &REFLECTIVE - DIRECTION WALL_MINUS - &END - &END - &END METAVAR - &END METADYN - &END -&END MOTION diff --git a/tests/Fist/regtest-10/nh3-meta-3.inp b/tests/Fist/regtest-10/nh3-meta-3.inp index 5e14079d78..9e13f7ba41 100644 --- a/tests/Fist/regtest-10/nh3-meta-3.inp +++ b/tests/Fist/regtest-10/nh3-meta-3.inp @@ -1,14 +1,57 @@ +&GLOBAL + PROJECT nh3-meta-3 + RUN_TYPE md +&END GLOBAL + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS + LAGRANGE F + NT_HILLS 3 + WW 1.0e-3 + &METAVAR + COLVAR 1 + SCALE 0.02 + &WALL + POSITION -0.5 + TYPE QUADRATIC + &QUADRATIC + DIRECTION WALL_PLUS + K 2.0 + &END QUADRATIC + &END WALL + &WALL + POSITION -0.7 + TYPE QUADRATIC + &QUADRATIC + DIRECTION WALL_MINUS + K 2.0 + &END QUADRATIC + &END WALL + &END METAVAR + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVE + STEPS 50 + TEMPERATURE 300.0 + TEMP_TOL 10.0 + TIMESTEP 1.0 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/nh3.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/nh3.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 O_SPLINE 6 &END EWALD @@ -18,58 +61,17 @@ &CELL ABC 10.0 10.0 10.0 &END CELL - &TOPOLOGY - CONN_FILE_NAME ../sample_psf/nh3.psf - CONNECTIVITY UPSF - COORD_FILE_NAME ../sample_pdb/nh3_1mol.pdb - COORDINATE pdb - &END TOPOLOGY &COLVAR - &DISTANCE_POINT_PLANE - ATOMS_PLANE 2 3 4 - ATOM_POINT 1 - &END DISTANCE_POINT_PLANE + &DISTANCE_POINT_PLANE + ATOMS_PLANE 2 3 4 + ATOM_POINT 1 + &END DISTANCE_POINT_PLANE &END COLVAR + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE_NAME ../sample_psf/nh3.psf + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/nh3_1mol.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT nh3-meta-3 - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 50 - TIMESTEP 1.0 - TEMPERATURE 300.0 - TEMP_TOL 10.0 - &END MD - &FREE_ENERGY - &METADYN - DO_HILLS - LAGRANGE F - NT_HILLS 3 - WW 1.0e-3 - &METAVAR - SCALE 0.02 - COLVAR 1 - &WALL - TYPE QUADRATIC - POSITION -0.5 - &QUADRATIC - DIRECTION WALL_PLUS - K 2.0 - &END - &END - &WALL - TYPE QUADRATIC - POSITION -0.7 - &QUADRATIC - DIRECTION WALL_MINUS - K 2.0 - &END - &END - &END METAVAR - &END METADYN - &END -&END MOTION diff --git a/tests/Fist/regtest-10/nh3-meta-4.inp b/tests/Fist/regtest-10/nh3-meta-4.inp index ad92fab67e..26a86951ea 100644 --- a/tests/Fist/regtest-10/nh3-meta-4.inp +++ b/tests/Fist/regtest-10/nh3-meta-4.inp @@ -1,14 +1,57 @@ +&GLOBAL + PROJECT nh3-meta-4 + RUN_TYPE md +&END GLOBAL + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS + LAGRANGE F + NT_HILLS 3 + WW 1.0e-3 + &METAVAR + COLVAR 1 + SCALE 0.02 + &WALL + POSITION -0.5 + TYPE GAUSSIAN + &GAUSSIAN + SIGMA 0.05 + WW 0.5 + &END GAUSSIAN + &END WALL + &WALL + POSITION -1.0 + TYPE GAUSSIAN + &GAUSSIAN + SIGMA 0.05 + WW 0.5 + &END GAUSSIAN + &END WALL + &END METAVAR + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVE + STEPS 100 + TEMPERATURE 300.0 + TEMP_TOL 10.0 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/nh3.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/nh3.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 O_SPLINE 6 &END EWALD @@ -18,58 +61,17 @@ &CELL ABC 10.0 10.0 10.0 &END CELL - &TOPOLOGY - CONN_FILE_NAME ../sample_psf/nh3.psf - CONNECTIVITY UPSF - COORD_FILE_NAME ../sample_pdb/nh3_1mol.pdb - COORDINATE pdb - &END TOPOLOGY &COLVAR - &DISTANCE_POINT_PLANE - ATOMS_PLANE 2 3 4 - ATOM_POINT 1 - &END DISTANCE_POINT_PLANE + &DISTANCE_POINT_PLANE + ATOMS_PLANE 2 3 4 + ATOM_POINT 1 + &END DISTANCE_POINT_PLANE &END COLVAR + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE_NAME ../sample_psf/nh3.psf + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/nh3_1mol.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT nh3-meta-4 - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 100 - TIMESTEP 0.5 - TEMPERATURE 300.0 - TEMP_TOL 10.0 - &END MD - &FREE_ENERGY - &METADYN - DO_HILLS - LAGRANGE F - NT_HILLS 3 - WW 1.0e-3 - &METAVAR - SCALE 0.02 - COLVAR 1 - &WALL - TYPE GAUSSIAN - POSITION -0.5 - &GAUSSIAN - WW 0.5 - SIGMA 0.05 - &END - &END - &WALL - TYPE GAUSSIAN - POSITION -1.0 - &GAUSSIAN - WW 0.5 - SIGMA 0.05 - &END - &END - &END METAVAR - &END METADYN - &END -&END MOTION diff --git a/tests/Fist/regtest-10/water_2_angvel_zero_000.inp b/tests/Fist/regtest-10/water_2_angvel_zero_000.inp index c891e67262..63f1992073 100644 --- a/tests/Fist/regtest-10/water_2_angvel_zero_000.inp +++ b/tests/Fist/regtest-10/water_2_angvel_zero_000.inp @@ -1,10 +1,25 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT water_2_angvel_zero_000 + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ANGVEL_ZERO T + ENSEMBLE NVE + STEPS 20 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -26,22 +41,8 @@ PERIODIC NONE &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_2.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_2.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_2_angvel_zero_000 - RUN_TYPE md - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 20 - TIMESTEP 2.5 - TEMPERATURE 298 - ANGVEL_ZERO T - &END MD -&END MOTION diff --git a/tests/Fist/regtest-10/water_2_angvel_zero_001.inp b/tests/Fist/regtest-10/water_2_angvel_zero_001.inp index d4a3f350dd..fab2cbaeab 100644 --- a/tests/Fist/regtest-10/water_2_angvel_zero_001.inp +++ b/tests/Fist/regtest-10/water_2_angvel_zero_001.inp @@ -1,9 +1,32 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT water_2_angvel_zero_001 + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ANGVEL_ZERO T + ENSEMBLE NVE + STEPS 20 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD + &PRINT + &RESTART + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -24,29 +47,8 @@ ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_2.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_2.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_2_angvel_zero_001 - RUN_TYPE md - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 20 - TIMESTEP 2.5 - TEMPERATURE 298 - ANGVEL_ZERO T - &END MD - &PRINT - &RESTART - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-10/water_2_angvel_zero_002.inp b/tests/Fist/regtest-10/water_2_angvel_zero_002.inp index e5e3a5070a..f6d2a1f077 100644 --- a/tests/Fist/regtest-10/water_2_angvel_zero_002.inp +++ b/tests/Fist/regtest-10/water_2_angvel_zero_002.inp @@ -1,11 +1,30 @@ -#CPQA DEPENDS water_2_angvel_zero_000.inp +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT water_2_angvel_zero_004 + RUN_TYPE md +&END GLOBAL +&EXT_RESTART + RESTART_FILE_NAME water_2_angvel_zero_000-1.restart +&END EXT_RESTART + +&MOTION + &MD + ANGVEL_ZERO T + ENSEMBLE NVE + STEPS 20 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION + +#CPQA DEPENDS water_2_angvel_zero_000.inp &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -27,25 +46,8 @@ PERIODIC NONE &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_2.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_2.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_2_angvel_zero_004 - RUN_TYPE md - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 20 - TIMESTEP 2.5 - TEMPERATURE 298 - ANGVEL_ZERO T - &END MD -&END MOTION -&EXT_RESTART - RESTART_FILE_NAME water_2_angvel_zero_000-1.restart -&END diff --git a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen1.inp b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen1.inp index a92b60614b..2844237f30 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen1.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen1.inp @@ -1,3 +1,53 @@ +&GLOBAL + PROJECT H2O-32_NVT_CSVR_gen1 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &THERMOSTAT + REGION DEFINED + TYPE CSVR + &CSVR + TIMECON 100. + &END CSVR + &DEFINE_REGION + LIST 1 2 3 7 8 9 13 14 15 19 20 21 25 26 27 + LIST 31 32 33 37 38 39 43 44 45 49 50 51 55 56 57 + LIST 61 62 63 67 68 69 73 74 75 79 80 81 85 86 87 91 92 93 + &END DEFINE_REGION + &DEFINE_REGION + LIST 4 5 6 10 11 12 16 17 18 22 23 24 28 29 30 34 + LIST 35 36 40 41 42 46 47 48 52 53 54 58 59 60 64 + LIST 65 66 70 71 72 76 77 78 82 83 84 88 89 90 94 95 96 + &END DEFINE_REGION + &PRINT + &ENERGY + &END ENERGY + &TEMPERATURE + &END TEMPERATURE + &END PRINT + &END THERMOSTAT + &END MD + &PRINT + &RESTART + COMMON_ITERATION_LEVELS 100 + FILENAME MOLECULE + &END RESTART + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Fist &MM @@ -22,29 +72,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD @@ -55,150 +105,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-32_NVT_CSVR_gen1 - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &THERMOSTAT - REGION DEFINED - TYPE CSVR - &CSVR - TIMECON 100. - &END - &DEFINE_REGION - LIST 1 2 3 7 8 9 13 14 15 19 20 21 25 26 27 - LIST 31 32 33 37 38 39 43 44 45 49 50 51 55 56 57 - LIST 61 62 63 67 68 69 73 74 75 79 80 81 85 86 87 91 92 93 - &END - &DEFINE_REGION - LIST 4 5 6 10 11 12 16 17 18 22 23 24 28 29 30 34 - LIST 35 36 40 41 42 46 47 48 52 53 54 58 59 60 64 - LIST 65 66 70 71 72 76 77 78 82 83 84 88 89 90 94 95 96 - &END - &PRINT - &ENERGY - &END - &TEMPERATURE - &END - &END - &END - &END MD - &PRINT - &RESTART - FILENAME MOLECULE - COMMON_ITERATION_LEVELS 100 - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen2.inp b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen2.inp index cee6184cfb..47ad2d8da6 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen2.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen2.inp @@ -1,7 +1,52 @@ +&GLOBAL + PROJECT H2O-32_NVT_CSVR_gen2 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &COLLECTIVE + COLVAR 1 + MOLNAME H2O + &END COLLECTIVE + &END CONSTRAINT + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &THERMOSTAT + REGION DEFINED + TYPE CSVR + &CSVR + TIMECON 100. + &END CSVR + &DEFINE_REGION + # OXYGENS + LIST 1 7 13 19 25 31 37 43 49 55 61 67 73 79 85 91 + LIST 4 10 16 22 28 34 40 46 52 58 64 70 76 82 88 94 + &END DEFINE_REGION + &DEFINE_REGION + # HYDROGENS + LIST 5 6 11 12 17 18 23 24 29 30 35 36 41 42 47 48 53 54 + LIST 59 60 65 66 71 72 77 78 83 84 89 90 95 96 + LIST 2 3 8 9 14 15 20 21 26 27 32 33 38 39 44 45 50 51 56 57 + LIST 62 63 68 69 74 75 80 81 86 87 92 93 + &END DEFINE_REGION + &END THERMOSTAT + &END MD + &PRINT + &RESTART + COMMON_ITERATION_LEVELS 100 + FILENAME MOLECULE + &END RESTART + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Fist &MM - &FORCEFIELD + &FORCEFIELD &BEND ATOMS H O H K [rad^-2kcalmol] 55.0 @@ -22,29 +67,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O - EPSILON [kcalmol] 0.152073 - SIGMA [angstrom] 3.1507 - RCUT [angstrom] 11.4 + ATOMS O O + EPSILON [kcalmol] 0.152073 + RCUT [angstrom] 11.4 + SIGMA [angstrom] 3.1507 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON [kcalmol] 0.0836 + RCUT [angstrom] 11.4 SIGMA [angstrom] 1.775 - RCUT [angstrom] 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H - EPSILON [kcalmol] 0.04598 - SIGMA [angstrom] 0.400 - RCUT [angstrom] 11.4 + ATOMS H H + EPSILON [kcalmol] 0.04598 + RCUT [angstrom] 11.4 + SIGMA [angstrom] 0.400 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD @@ -54,151 +99,108 @@ &CELL ABC 9.865 9.865 9.865 &END CELL - &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O - &END COORD &COLVAR &DISTANCE ATOMS 2 3 - &END - &END + &END DISTANCE + &END COLVAR + &COORD + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O + &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-32_NVT_CSVR_gen2 - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &COLLECTIVE - COLVAR 1 - MOLNAME H2O - &END COLLECTIVE - &END CONSTRAINT - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &THERMOSTAT - REGION DEFINED - TYPE CSVR - &CSVR - TIMECON 100. - &END - &DEFINE_REGION - # OXYGENS - LIST 1 7 13 19 25 31 37 43 49 55 61 67 73 79 85 91 - LIST 4 10 16 22 28 34 40 46 52 58 64 70 76 82 88 94 - &END - &DEFINE_REGION - # HYDROGENS - LIST 5 6 11 12 17 18 23 24 29 30 35 36 41 42 47 48 53 54 - LIST 59 60 65 66 71 72 77 78 83 84 89 90 95 96 - LIST 2 3 8 9 14 15 20 21 26 27 32 33 38 39 44 45 50 51 56 57 - LIST 62 63 68 69 74 75 80 81 86 87 92 93 - &END - &END - &END MD - &PRINT - &RESTART - FILENAME MOLECULE - COMMON_ITERATION_LEVELS 100 - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen3.inp b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen3.inp index 9b69cd2e5c..537d8d18d8 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen3.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen3.inp @@ -1,7 +1,46 @@ +&GLOBAL + PROJECT H2O-32_NVT_CSVR_gen3 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &COLLECTIVE + COLVAR 1 + MOLNAME H2O + &END COLLECTIVE + &END CONSTRAINT + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &THERMOSTAT + REGION DEFINED + TYPE CSVR + &CSVR + TIMECON 100. + &END CSVR + &DEFINE_REGION + MOLNAME MOL1 + &END DEFINE_REGION + &DEFINE_REGION + MOLNAME MOL3 + &END DEFINE_REGION + &END THERMOSTAT + &END MD + &PRINT + &RESTART + COMMON_ITERATION_LEVELS 100 + FILENAME MOLECULE + &END RESTART + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Fist &MM - &FORCEFIELD + &FORCEFIELD &BEND ATOMS H O H K [rad^-2kcalmol] 55.0 @@ -22,29 +61,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O - EPSILON [kcalmol] 0.152073 - SIGMA [angstrom] 3.1507 - RCUT [angstrom] 11.4 + ATOMS O O + EPSILON [kcalmol] 0.152073 + RCUT [angstrom] 11.4 + SIGMA [angstrom] 3.1507 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON [kcalmol] 0.0836 + RCUT [angstrom] 11.4 SIGMA [angstrom] 1.775 - RCUT [angstrom] 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H - EPSILON [kcalmol] 0.04598 - SIGMA [angstrom] 0.400 - RCUT [angstrom] 11.4 + ATOMS H H + EPSILON [kcalmol] 0.04598 + RCUT [angstrom] 11.4 + SIGMA [angstrom] 0.400 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD @@ -54,145 +93,108 @@ &CELL ABC 9.865 9.865 9.865 &END CELL - &COORD - O -4.583 5.333 1.560 MOL1 - H -3.777 5.331 0.943 MOL1 - H -5.081 4.589 1.176 MOL1 - O -0.083 4.218 0.070 MOL1 - H -0.431 3.397 0.609 MOL1 - H 0.377 3.756 -0.688 MOL1 - O -1.488 2.692 4.125 MOL1 - H -2.465 2.433 3.916 MOL1 - H -1.268 2.145 4.952 MOL1 - O -2.461 -2.548 -6.136 MOL1 - H -1.892 -2.241 -6.921 MOL1 - H -1.970 -3.321 -5.773 MOL1 - O 4.032 0.161 2.183 MOL1 - H 4.272 -0.052 1.232 MOL1 - H 4.044 -0.760 2.641 MOL1 - O 2.950 -3.497 -1.006 MOL1 - H 2.599 -3.901 -0.129 MOL1 - H 3.193 -4.283 -1.533 MOL1 - O -2.890 -4.797 -2.735 MOL1 - H -2.810 -5.706 -2.297 MOL1 - H -2.437 -4.128 -2.039 MOL1 - O -0.553 0.922 -3.731 MOL1 - H -0.163 1.552 -3.085 MOL1 - H -1.376 0.544 -3.469 MOL1 - O 4.179 4.017 4.278 MOL1 - H 3.275 3.832 3.876 MOL1 - H 4.658 4.492 3.572 MOL1 - O 5.739 1.425 3.944 MOL1 - H 5.125 2.066 4.346 MOL1 - H 5.173 1.181 3.097 MOL1 - O 0.988 -0.760 -5.445 MOL1 - H 1.640 -1.372 -4.989 MOL1 - H 0.546 -0.220 -4.762 MOL1 - O -0.748 1.985 1.249 MOL2 - H -0.001 1.490 1.540 MOL2 - H -1.160 2.255 2.109 MOL2 - O 4.127 -0.234 -3.149 MOL2 - H 5.022 -0.436 -3.428 MOL2 - H 3.540 -0.918 -3.601 MOL2 - O -2.473 2.768 -1.395 MOL2 - H -1.533 2.719 -1.214 MOL2 - H -2.702 1.808 -1.479 MOL2 - O -0.124 -2.116 2.404 MOL2 - H 0.612 -2.593 2.010 MOL2 - H 0.265 -1.498 3.089 MOL2 - O 0.728 2.823 -2.190 MOL2 - H 0.646 3.694 -2.685 MOL2 - H 1.688 2.705 -1.947 MOL2 - O 4.256 -5.427 -2.644 MOL2 - H 5.222 -5.046 -2.479 MOL2 - H 4.174 -5.628 -3.593 MOL2 - O -3.178 -0.508 -4.227 MOL2 - H -2.762 -1.221 -4.818 MOL2 - H -3.603 0.073 -4.956 MOL2 - O -1.449 5.300 -4.805 MOL2 - H -1.397 4.470 -5.317 MOL2 - H -2.102 5.091 -4.067 MOL2 - O 3.354 2.192 -1.755 MOL2 - H 3.407 1.433 -2.405 MOL2 - H 3.971 2.958 -2.196 MOL2 - O 1.773 -4.018 1.769 MOL2 - H 1.121 -4.532 1.201 MOL2 - H 1.975 -4.529 2.618 MOL2 - O 1.526 1.384 2.712 MOL3 - H 2.317 1.070 2.251 MOL3 - H 1.353 0.657 3.364 MOL3 - O 2.711 -2.398 -4.253 MOL3 - H 2.202 -3.257 -4.120 MOL3 - H 3.305 -2.610 -5.099 MOL3 - O 6.933 0.093 -1.393 MOL3 - H 6.160 -0.137 -0.795 MOL3 - H 6.748 -0.394 -2.229 MOL3 - O -5.605 -2.549 3.151 MOL3 - H -4.756 -2.503 3.616 MOL3 - H -5.473 -3.187 2.378 MOL3 - O 0.821 -4.406 6.516 MOL3 - H 0.847 -3.675 7.225 MOL3 - H -0.014 -4.240 5.988 MOL3 - O 1.577 3.933 3.762 MOL3 - H 1.221 2.975 3.640 MOL3 - H 1.367 4.126 4.659 MOL3 - O -2.111 -3.741 -0.219 MOL3 - H -1.378 -4.425 -0.036 MOL3 - H -1.825 -2.775 0.003 MOL3 - O 0.926 -1.961 -2.063 MOL3 - H 0.149 -1.821 -1.402 MOL3 - H 1.725 -2.303 -1.536 MOL3 - O 4.531 -1.030 -0.547 MOL3 - H 4.290 -1.980 -0.581 MOL3 - H 4.292 -0.597 -1.390 MOL3 - O -0.740 -1.262 -0.029 MOL3 - H -1.272 -0.422 -0.099 MOL3 - H -0.403 -1.349 0.873 MOL3 - O 3.655 3.021 0.988 MOL3 - H 2.706 3.053 1.282 MOL3 - H 3.542 2.615 0.020 MOL3 - &END COORD &COLVAR &DISTANCE ATOMS 2 3 - &END - &END + &END DISTANCE + &END COLVAR + &COORD + O -4.583 5.333 1.560 MOL1 + H -3.777 5.331 0.943 MOL1 + H -5.081 4.589 1.176 MOL1 + O -0.083 4.218 0.070 MOL1 + H -0.431 3.397 0.609 MOL1 + H 0.377 3.756 -0.688 MOL1 + O -1.488 2.692 4.125 MOL1 + H -2.465 2.433 3.916 MOL1 + H -1.268 2.145 4.952 MOL1 + O -2.461 -2.548 -6.136 MOL1 + H -1.892 -2.241 -6.921 MOL1 + H -1.970 -3.321 -5.773 MOL1 + O 4.032 0.161 2.183 MOL1 + H 4.272 -0.052 1.232 MOL1 + H 4.044 -0.760 2.641 MOL1 + O 2.950 -3.497 -1.006 MOL1 + H 2.599 -3.901 -0.129 MOL1 + H 3.193 -4.283 -1.533 MOL1 + O -2.890 -4.797 -2.735 MOL1 + H -2.810 -5.706 -2.297 MOL1 + H -2.437 -4.128 -2.039 MOL1 + O -0.553 0.922 -3.731 MOL1 + H -0.163 1.552 -3.085 MOL1 + H -1.376 0.544 -3.469 MOL1 + O 4.179 4.017 4.278 MOL1 + H 3.275 3.832 3.876 MOL1 + H 4.658 4.492 3.572 MOL1 + O 5.739 1.425 3.944 MOL1 + H 5.125 2.066 4.346 MOL1 + H 5.173 1.181 3.097 MOL1 + O 0.988 -0.760 -5.445 MOL1 + H 1.640 -1.372 -4.989 MOL1 + H 0.546 -0.220 -4.762 MOL1 + O -0.748 1.985 1.249 MOL2 + H -0.001 1.490 1.540 MOL2 + H -1.160 2.255 2.109 MOL2 + O 4.127 -0.234 -3.149 MOL2 + H 5.022 -0.436 -3.428 MOL2 + H 3.540 -0.918 -3.601 MOL2 + O -2.473 2.768 -1.395 MOL2 + H -1.533 2.719 -1.214 MOL2 + H -2.702 1.808 -1.479 MOL2 + O -0.124 -2.116 2.404 MOL2 + H 0.612 -2.593 2.010 MOL2 + H 0.265 -1.498 3.089 MOL2 + O 0.728 2.823 -2.190 MOL2 + H 0.646 3.694 -2.685 MOL2 + H 1.688 2.705 -1.947 MOL2 + O 4.256 -5.427 -2.644 MOL2 + H 5.222 -5.046 -2.479 MOL2 + H 4.174 -5.628 -3.593 MOL2 + O -3.178 -0.508 -4.227 MOL2 + H -2.762 -1.221 -4.818 MOL2 + H -3.603 0.073 -4.956 MOL2 + O -1.449 5.300 -4.805 MOL2 + H -1.397 4.470 -5.317 MOL2 + H -2.102 5.091 -4.067 MOL2 + O 3.354 2.192 -1.755 MOL2 + H 3.407 1.433 -2.405 MOL2 + H 3.971 2.958 -2.196 MOL2 + O 1.773 -4.018 1.769 MOL2 + H 1.121 -4.532 1.201 MOL2 + H 1.975 -4.529 2.618 MOL2 + O 1.526 1.384 2.712 MOL3 + H 2.317 1.070 2.251 MOL3 + H 1.353 0.657 3.364 MOL3 + O 2.711 -2.398 -4.253 MOL3 + H 2.202 -3.257 -4.120 MOL3 + H 3.305 -2.610 -5.099 MOL3 + O 6.933 0.093 -1.393 MOL3 + H 6.160 -0.137 -0.795 MOL3 + H 6.748 -0.394 -2.229 MOL3 + O -5.605 -2.549 3.151 MOL3 + H -4.756 -2.503 3.616 MOL3 + H -5.473 -3.187 2.378 MOL3 + O 0.821 -4.406 6.516 MOL3 + H 0.847 -3.675 7.225 MOL3 + H -0.014 -4.240 5.988 MOL3 + O 1.577 3.933 3.762 MOL3 + H 1.221 2.975 3.640 MOL3 + H 1.367 4.126 4.659 MOL3 + O -2.111 -3.741 -0.219 MOL3 + H -1.378 -4.425 -0.036 MOL3 + H -1.825 -2.775 0.003 MOL3 + O 0.926 -1.961 -2.063 MOL3 + H 0.149 -1.821 -1.402 MOL3 + H 1.725 -2.303 -1.536 MOL3 + O 4.531 -1.030 -0.547 MOL3 + H 4.290 -1.980 -0.581 MOL3 + H 4.292 -0.597 -1.390 MOL3 + O -0.740 -1.262 -0.029 MOL3 + H -1.272 -0.422 -0.099 MOL3 + H -0.403 -1.349 0.873 MOL3 + O 3.655 3.021 0.988 MOL3 + H 2.706 3.053 1.282 MOL3 + H 3.542 2.615 0.020 MOL3 + &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-32_NVT_CSVR_gen3 - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &COLLECTIVE - COLVAR 1 - MOLNAME H2O - &END COLLECTIVE - &END CONSTRAINT - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &THERMOSTAT - REGION DEFINED - TYPE CSVR - &CSVR - TIMECON 100. - &END - &DEFINE_REGION - MOLNAME MOL1 - &END - &DEFINE_REGION - MOLNAME MOL3 - &END - &END - &END MD - &PRINT - &RESTART - FILENAME MOLECULE - COMMON_ITERATION_LEVELS 100 - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1.inp b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1.inp index d11567e71b..71dc67413a 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1.inp @@ -1,3 +1,42 @@ +&GLOBAL + PROJECT H2O-32_NVT_CSVR_gen_noCNS1 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &THERMOSTAT + REGION DEFINED + TYPE CSVR + &CSVR + TIMECON 100. + &END CSVR + &DEFINE_REGION + LIST 1 2 3 7 8 9 13 14 15 19 20 21 25 26 27 + LIST 31 32 33 37 38 39 43 44 45 49 50 51 55 56 57 + LIST 61 62 63 67 68 69 73 74 75 79 80 81 85 86 87 91 92 93 + &END DEFINE_REGION + &DEFINE_REGION + LIST 4 5 6 10 11 12 16 17 18 22 23 24 28 29 30 34 + LIST 35 36 40 41 42 46 47 48 52 53 54 58 59 60 64 + LIST 65 66 70 71 72 76 77 78 82 83 84 88 89 90 94 95 96 + &END DEFINE_REGION + &END THERMOSTAT + &END MD + &PRINT + &RESTART + COMMON_ITERATION_LEVELS 100 + FILENAME MOLECULE + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION &FORCE_EVAL METHOD Fist @@ -23,29 +62,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O - EPSILON [kcalmol] 0.152073 - SIGMA [angstrom] 3.1507 - RCUT [angstrom] 11.4 + ATOMS O O + EPSILON [kcalmol] 0.152073 + RCUT [angstrom] 11.4 + SIGMA [angstrom] 3.1507 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON [kcalmol] 0.0836 + RCUT [angstrom] 11.4 SIGMA [angstrom] 1.775 - RCUT [angstrom] 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H - EPSILON [kcalmol] 0.04598 - SIGMA [angstrom] 0.400 - RCUT [angstrom] 11.4 + ATOMS H H + EPSILON [kcalmol] 0.04598 + RCUT [angstrom] 11.4 + SIGMA [angstrom] 0.400 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD @@ -56,140 +95,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-32_NVT_CSVR_gen_noCNS1 - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &THERMOSTAT - REGION DEFINED - TYPE CSVR - &CSVR - TIMECON 100. - &END - &DEFINE_REGION - LIST 1 2 3 7 8 9 13 14 15 19 20 21 25 26 27 - LIST 31 32 33 37 38 39 43 44 45 49 50 51 55 56 57 - LIST 61 62 63 67 68 69 73 74 75 79 80 81 85 86 87 91 92 93 - &END - &DEFINE_REGION - LIST 4 5 6 10 11 12 16 17 18 22 23 24 28 29 30 34 - LIST 35 36 40 41 42 46 47 48 52 53 54 58 59 60 64 - LIST 65 66 70 71 72 76 77 78 82 83 84 88 89 90 94 95 96 - &END - &END - &END MD - &PRINT - &RESTART - FILENAME MOLECULE - COMMON_ITERATION_LEVELS 100 - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1_R.inp b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1_R.inp index c5cc6badad..81ffa0bb36 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1_R.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1_R.inp @@ -1,5 +1,45 @@ -#CPQA DEPENDS H2O-32_NVT_CSVR_gen_noCNS1.inp +&GLOBAL + PROJECT H2O-32_NVT_CSVR_gen_noCNS1_R + RUN_TYPE MD +&END GLOBAL +&EXT_RESTART + RESTART_FILE_NAME H2O-32_NVT_CSVR_gen_noCNS1-MOLECULE.restart +&END EXT_RESTART + +&MOTION + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &THERMOSTAT + REGION DEFINED + TYPE CSVR + &CSVR + TIMECON 100. + &END CSVR + &DEFINE_REGION + LIST 1 2 3 7 8 9 13 14 15 19 20 21 25 26 27 + LIST 31 32 33 37 38 39 43 44 45 49 50 51 55 56 57 + LIST 61 62 63 67 68 69 73 74 75 79 80 81 85 86 87 91 92 93 + &END DEFINE_REGION + &DEFINE_REGION + LIST 4 5 6 10 11 12 16 17 18 22 23 24 28 29 30 34 + LIST 35 36 40 41 42 46 47 48 52 53 54 58 59 60 64 + LIST 65 66 70 71 72 76 77 78 82 83 84 88 89 90 94 95 96 + &END DEFINE_REGION + &END THERMOSTAT + &END MD + &PRINT + &RESTART + COMMON_ITERATION_LEVELS 100 + FILENAME MOLECULE + &END RESTART + &END PRINT +&END MOTION + +#CPQA DEPENDS H2O-32_NVT_CSVR_gen_noCNS1.inp &FORCE_EVAL METHOD Fist &MM @@ -24,29 +64,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O - EPSILON [kcalmol] 0.152073 - SIGMA [angstrom] 3.1507 - RCUT [angstrom] 11.4 + ATOMS O O + EPSILON [kcalmol] 0.152073 + RCUT [angstrom] 11.4 + SIGMA [angstrom] 3.1507 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON [kcalmol] 0.0836 + RCUT [angstrom] 11.4 SIGMA [angstrom] 1.775 - RCUT [angstrom] 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H - EPSILON [kcalmol] 0.04598 - SIGMA [angstrom] 0.400 - RCUT [angstrom] 11.4 + ATOMS H H + EPSILON [kcalmol] 0.04598 + RCUT [angstrom] 11.4 + SIGMA [angstrom] 0.400 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD @@ -57,140 +97,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-32_NVT_CSVR_gen_noCNS1_R - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &THERMOSTAT - REGION DEFINED - TYPE CSVR - &CSVR - TIMECON 100. - &END - &DEFINE_REGION - LIST 1 2 3 7 8 9 13 14 15 19 20 21 25 26 27 - LIST 31 32 33 37 38 39 43 44 45 49 50 51 55 56 57 - LIST 61 62 63 67 68 69 73 74 75 79 80 81 85 86 87 91 92 93 - &END - &DEFINE_REGION - LIST 4 5 6 10 11 12 16 17 18 22 23 24 28 29 30 34 - LIST 35 36 40 41 42 46 47 48 52 53 54 58 59 60 64 - LIST 65 66 70 71 72 76 77 78 82 83 84 88 89 90 94 95 96 - &END - &END - &END MD - &PRINT - &RESTART - FILENAME MOLECULE - COMMON_ITERATION_LEVELS 100 - &END - &END -&END MOTION -&EXT_RESTART - RESTART_FILE_NAME H2O-32_NVT_CSVR_gen_noCNS1-MOLECULE.restart -&END diff --git a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2.inp b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2.inp index bbb7eae957..9bc22d99c9 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2.inp @@ -1,3 +1,41 @@ +&GLOBAL + PROJECT H2O-32_NVT_CSVR_gen_noCNS2 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &THERMOSTAT + REGION DEFINED + TYPE CSVR + &CSVR + TIMECON 100. + &END CSVR + &DEFINE_REGION + LIST 1 2 3 + &END DEFINE_REGION + &DEFINE_REGION + LIST 7 8 9 + &END DEFINE_REGION + &DEFINE_REGION + LIST 13..96 + &END DEFINE_REGION + &END THERMOSTAT + &END MD + &PRINT + &RESTART + COMMON_ITERATION_LEVELS 100 + FILENAME MOLECULE + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION &FORCE_EVAL METHOD Fist @@ -23,29 +61,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O - EPSILON [kcalmol] 0.152073 - SIGMA [angstrom] 3.1507 - RCUT [angstrom] 11.4 + ATOMS O O + EPSILON [kcalmol] 0.152073 + RCUT [angstrom] 11.4 + SIGMA [angstrom] 3.1507 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON [kcalmol] 0.0836 + RCUT [angstrom] 11.4 SIGMA [angstrom] 1.775 - RCUT [angstrom] 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H - EPSILON [kcalmol] 0.04598 - SIGMA [angstrom] 0.400 - RCUT [angstrom] 11.4 + ATOMS H H + EPSILON [kcalmol] 0.04598 + RCUT [angstrom] 11.4 + SIGMA [angstrom] 0.400 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD @@ -56,139 +94,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-32_NVT_CSVR_gen_noCNS2 - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &THERMOSTAT - REGION DEFINED - TYPE CSVR - &CSVR - TIMECON 100. - &END - &DEFINE_REGION - LIST 1 2 3 - &END - &DEFINE_REGION - LIST 7 8 9 - &END - &DEFINE_REGION - LIST 13..96 - &END - &END - &END MD - &PRINT - &RESTART - FILENAME MOLECULE - COMMON_ITERATION_LEVELS 100 - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2_R.inp b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2_R.inp index aec6f93164..ef95e64395 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2_R.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2_R.inp @@ -1,5 +1,44 @@ -#CPQA DEPENDS H2O-32_NVT_CSVR_gen_noCNS2.inp +&GLOBAL + PROJECT H2O-32_NVT_CSVR_gen_noCNS2_R + RUN_TYPE MD +&END GLOBAL +&EXT_RESTART + RESTART_FILE_NAME H2O-32_NVT_CSVR_gen_noCNS2-MOLECULE.restart +&END EXT_RESTART + +&MOTION + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &THERMOSTAT + REGION DEFINED + TYPE CSVR + &CSVR + TIMECON 100. + &END CSVR + &DEFINE_REGION + LIST 1 2 3 + &END DEFINE_REGION + &DEFINE_REGION + LIST 7 8 9 + &END DEFINE_REGION + &DEFINE_REGION + LIST 13..96 + &END DEFINE_REGION + &END THERMOSTAT + &END MD + &PRINT + &RESTART + COMMON_ITERATION_LEVELS 100 + FILENAME MOLECULE + &END RESTART + &END PRINT +&END MOTION + +#CPQA DEPENDS H2O-32_NVT_CSVR_gen_noCNS2.inp &FORCE_EVAL METHOD Fist &MM @@ -24,29 +63,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O - EPSILON [kcalmol] 0.152073 - SIGMA [angstrom] 3.1507 - RCUT [angstrom] 11.4 + ATOMS O O + EPSILON [kcalmol] 0.152073 + RCUT [angstrom] 11.4 + SIGMA [angstrom] 3.1507 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON [kcalmol] 0.0836 + RCUT [angstrom] 11.4 SIGMA [angstrom] 1.775 - RCUT [angstrom] 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H - EPSILON [kcalmol] 0.04598 - SIGMA [angstrom] 0.400 - RCUT [angstrom] 11.4 + ATOMS H H + EPSILON [kcalmol] 0.04598 + RCUT [angstrom] 11.4 + SIGMA [angstrom] 0.400 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD @@ -57,139 +96,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-32_NVT_CSVR_gen_noCNS2_R - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &THERMOSTAT - REGION DEFINED - TYPE CSVR - &CSVR - TIMECON 100. - &END - &DEFINE_REGION - LIST 1 2 3 - &END - &DEFINE_REGION - LIST 7 8 9 - &END - &DEFINE_REGION - LIST 13..96 - &END - &END - &END MD - &PRINT - &RESTART - FILENAME MOLECULE - COMMON_ITERATION_LEVELS 100 - &END - &END -&END MOTION -&EXT_RESTART - RESTART_FILE_NAME H2O-32_NVT_CSVR_gen_noCNS2-MOLECULE.restart -&END diff --git a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS3.inp b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS3.inp index 7e09286a8d..9f77e91689 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS3.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS3.inp @@ -1,3 +1,39 @@ +&GLOBAL + PROJECT H2O-32_NVT_CSVR_gen_noCNS3 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &THERMOSTAT + REGION DEFINED + TYPE CSVR + &CSVR + TIMECON 100. + &END CSVR + &DEFINE_REGION + LIST 1..3 + &END DEFINE_REGION + &DEFINE_REGION + LIST 7..9 + &END DEFINE_REGION + &DEFINE_REGION + LIST 13 14 15 16..94 95 96 + &END DEFINE_REGION + &END THERMOSTAT + &END MD + &PRINT + &RESTART + COMMON_ITERATION_LEVELS 100 + FILENAME MOLECULE + &END RESTART + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Fist &MM @@ -22,29 +58,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O - EPSILON [kcalmol] 0.152073 - SIGMA [angstrom] 3.1507 - RCUT [angstrom] 11.4 + ATOMS O O + EPSILON [kcalmol] 0.152073 + RCUT [angstrom] 11.4 + SIGMA [angstrom] 3.1507 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON [kcalmol] 0.0836 + RCUT [angstrom] 11.4 SIGMA [angstrom] 1.775 - RCUT [angstrom] 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H - EPSILON [kcalmol] 0.04598 - SIGMA [angstrom] 0.400 - RCUT [angstrom] 11.4 + ATOMS H H + EPSILON [kcalmol] 0.04598 + RCUT [angstrom] 11.4 + SIGMA [angstrom] 0.400 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD @@ -55,136 +91,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-32_NVT_CSVR_gen_noCNS3 - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &THERMOSTAT - REGION DEFINED - TYPE CSVR - &CSVR - TIMECON 100. - &END - &DEFINE_REGION - LIST 1..3 - &END - &DEFINE_REGION - LIST 7..9 - &END - &DEFINE_REGION - LIST 13 14 15 16..94 95 96 - &END - &END - &END MD - &PRINT - &RESTART - FILENAME MOLECULE - COMMON_ITERATION_LEVELS 100 - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS0.inp b/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS0.inp index 517a99e6be..a8ad959c0f 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS0.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS0.inp @@ -1,3 +1,44 @@ +&GLOBAL + PROJECT H2O-32_NVT_NOSE_gen_noCNS0 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + DESCRIBE + ENSEMBLE NVT + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &THERMOSTAT + REGION DEFINED + TYPE NOSE + &DEFINE_REGION + LIST 1 2 3 \ +@INCLUDE file1.inc +@INCLUDE file2.inc + LIST 31 32 33 37 38 39 43 44 45 49 50 51 55 56 57 + LIST 61 62 63 67 68 69 73 74 75 79 80 81 85 86 87 91 92 93 + &END DEFINE_REGION + &DEFINE_REGION + LIST 4 5 6 10 11 12 16 17 18 22 23 24 28 29 30 34 + LIST 35 36 40 41 42 46 47 48 52 53 54 58 59 60 64 + LIST 65 66 70 71 72 76 77 78 82 83 84 88 89 90 94 95 96 + &END DEFINE_REGION + &NOSE + TIMECON \ +@INCLUDE file0.inc + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART + COMMON_ITERATION_LEVELS 100 + FILENAME MOLECULE + &END RESTART + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Fist &MM @@ -22,29 +63,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O - EPSILON [kcalmol] 0.152073 - SIGMA [angstrom] 3.1507 - RCUT [angstrom] 11.4 + ATOMS O O + EPSILON [kcalmol] 0.152073 + RCUT [angstrom] 11.4 + SIGMA [angstrom] 3.1507 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON [kcalmol] 0.0836 + RCUT [angstrom] 11.4 SIGMA [angstrom] 1.775 - RCUT [angstrom] 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H - EPSILON [kcalmol] 0.04598 - SIGMA [angstrom] 0.400 - RCUT [angstrom] 11.4 + ATOMS H H + EPSILON [kcalmol] 0.04598 + RCUT [angstrom] 11.4 + SIGMA [angstrom] 0.400 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD @@ -55,141 +96,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-32_NVT_NOSE_gen_noCNS0 - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - DESCRIBE - ENSEMBLE NVT - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &THERMOSTAT - REGION DEFINED - TYPE NOSE - &NOSE - TIMECON \ -@INCLUDE file0.inc - &END - &DEFINE_REGION - LIST 1 2 3 \ -@INCLUDE file1.inc -@INCLUDE file2.inc - LIST 31 32 33 37 38 39 43 44 45 49 50 51 55 56 57 - LIST 61 62 63 67 68 69 73 74 75 79 80 81 85 86 87 91 92 93 - &END - &DEFINE_REGION - LIST 4 5 6 10 11 12 16 17 18 22 23 24 28 29 30 34 - LIST 35 36 40 41 42 46 47 48 52 53 54 58 59 60 64 - LIST 65 66 70 71 72 76 77 78 82 83 84 88 89 90 94 95 96 - &END - &END - &END MD - &PRINT - &RESTART - FILENAME MOLECULE - COMMON_ITERATION_LEVELS 100 - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1.inp b/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1.inp index 251efbbac6..69074020a7 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1.inp @@ -1,3 +1,42 @@ +&GLOBAL + PROJECT H2O-32_NVT_NOSE_gen_noCNS1 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &THERMOSTAT + REGION DEFINED + TYPE NOSE + &DEFINE_REGION + LIST 1 2 3 7 8 9 13 14 15 19 20 21 25 26 27 + LIST 31 32 33 37 38 39 43 44 45 49 50 51 55 56 57 + LIST 61 62 63 67 68 69 73 74 75 79 80 81 85 86 87 91 92 93 + &END DEFINE_REGION + &DEFINE_REGION + LIST 4 5 6 10 11 12 16 17 18 22 23 24 28 29 30 34 + LIST 35 36 40 41 42 46 47 48 52 53 54 58 59 60 64 + LIST 65 66 70 71 72 76 77 78 82 83 84 88 89 90 94 95 96 + &END DEFINE_REGION + &NOSE + TIMECON 100. + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART + COMMON_ITERATION_LEVELS 100 + FILENAME MOLECULE + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION &FORCE_EVAL METHOD Fist @@ -23,29 +62,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O - EPSILON [kcalmol] 0.152073 - SIGMA [angstrom] 3.1507 - RCUT [angstrom] 11.4 + ATOMS O O + EPSILON [kcalmol] 0.152073 + RCUT [angstrom] 11.4 + SIGMA [angstrom] 3.1507 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON [kcalmol] 0.0836 + RCUT [angstrom] 11.4 SIGMA [angstrom] 1.775 - RCUT [angstrom] 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H - EPSILON [kcalmol] 0.04598 - SIGMA [angstrom] 0.400 - RCUT [angstrom] 11.4 + ATOMS H H + EPSILON [kcalmol] 0.04598 + RCUT [angstrom] 11.4 + SIGMA [angstrom] 0.400 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD @@ -56,140 +95,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-32_NVT_NOSE_gen_noCNS1 - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &THERMOSTAT - REGION DEFINED - TYPE NOSE - &NOSE - TIMECON 100. - &END - &DEFINE_REGION - LIST 1 2 3 7 8 9 13 14 15 19 20 21 25 26 27 - LIST 31 32 33 37 38 39 43 44 45 49 50 51 55 56 57 - LIST 61 62 63 67 68 69 73 74 75 79 80 81 85 86 87 91 92 93 - &END - &DEFINE_REGION - LIST 4 5 6 10 11 12 16 17 18 22 23 24 28 29 30 34 - LIST 35 36 40 41 42 46 47 48 52 53 54 58 59 60 64 - LIST 65 66 70 71 72 76 77 78 82 83 84 88 89 90 94 95 96 - &END - &END - &END MD - &PRINT - &RESTART - FILENAME MOLECULE - COMMON_ITERATION_LEVELS 100 - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1_R.inp b/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1_R.inp index 203acafad3..d036628042 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1_R.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1_R.inp @@ -1,5 +1,45 @@ -#CPQA DEPENDS H2O-32_NVT_NOSE_gen_noCNS1.inp +&GLOBAL + PROJECT H2O-32_NVT_NOSE_gen_noCNS1_R + RUN_TYPE MD +&END GLOBAL +&EXT_RESTART + RESTART_FILE_NAME H2O-32_NVT_NOSE_gen_noCNS1-MOLECULE.restart +&END EXT_RESTART + +&MOTION + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &THERMOSTAT + REGION DEFINED + TYPE NOSE + &DEFINE_REGION + LIST 1 2 3 7 8 9 13 14 15 19 20 21 25 26 27 + LIST 31 32 33 37 38 39 43 44 45 49 50 51 55 56 57 + LIST 61 62 63 67 68 69 73 74 75 79 80 81 85 86 87 91 92 93 + &END DEFINE_REGION + &DEFINE_REGION + LIST 4 5 6 10 11 12 16 17 18 22 23 24 28 29 30 34 + LIST 35 36 40 41 42 46 47 48 52 53 54 58 59 60 64 + LIST 65 66 70 71 72 76 77 78 82 83 84 88 89 90 94 95 96 + &END DEFINE_REGION + &NOSE + TIMECON 100. + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART + COMMON_ITERATION_LEVELS 100 + FILENAME MOLECULE + &END RESTART + &END PRINT +&END MOTION + +#CPQA DEPENDS H2O-32_NVT_NOSE_gen_noCNS1.inp &FORCE_EVAL METHOD Fist &MM @@ -24,29 +64,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O - EPSILON [kcalmol] 0.152073 - SIGMA [angstrom] 3.1507 - RCUT [angstrom] 11.4 + ATOMS O O + EPSILON [kcalmol] 0.152073 + RCUT [angstrom] 11.4 + SIGMA [angstrom] 3.1507 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON [kcalmol] 0.0836 + RCUT [angstrom] 11.4 SIGMA [angstrom] 1.775 - RCUT [angstrom] 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H - EPSILON [kcalmol] 0.04598 - SIGMA [angstrom] 0.400 - RCUT [angstrom] 11.4 + ATOMS H H + EPSILON [kcalmol] 0.04598 + RCUT [angstrom] 11.4 + SIGMA [angstrom] 0.400 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD @@ -57,140 +97,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-32_NVT_NOSE_gen_noCNS1_R - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &THERMOSTAT - REGION DEFINED - TYPE NOSE - &NOSE - TIMECON 100. - &END - &DEFINE_REGION - LIST 1 2 3 7 8 9 13 14 15 19 20 21 25 26 27 - LIST 31 32 33 37 38 39 43 44 45 49 50 51 55 56 57 - LIST 61 62 63 67 68 69 73 74 75 79 80 81 85 86 87 91 92 93 - &END - &DEFINE_REGION - LIST 4 5 6 10 11 12 16 17 18 22 23 24 28 29 30 34 - LIST 35 36 40 41 42 46 47 48 52 53 54 58 59 60 64 - LIST 65 66 70 71 72 76 77 78 82 83 84 88 89 90 94 95 96 - &END - &END - &END MD - &PRINT - &RESTART - FILENAME MOLECULE - COMMON_ITERATION_LEVELS 100 - &END - &END -&END MOTION -&EXT_RESTART - RESTART_FILE_NAME H2O-32_NVT_NOSE_gen_noCNS1-MOLECULE.restart -&END diff --git a/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2.inp b/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2.inp index c6655831f8..c29521dbb6 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2.inp @@ -1,3 +1,41 @@ +&GLOBAL + PROJECT H2O-32_NVT_NOSE_gen_noCNS2 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &THERMOSTAT + REGION DEFINED + TYPE NOSE + &DEFINE_REGION + LIST 1 2 3 + &END DEFINE_REGION + &DEFINE_REGION + LIST 7 8 9 + &END DEFINE_REGION + &DEFINE_REGION + LIST 13..96 + &END DEFINE_REGION + &NOSE + TIMECON 100. + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART + COMMON_ITERATION_LEVELS 100 + FILENAME MOLECULE + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION &FORCE_EVAL METHOD Fist @@ -23,29 +61,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O - EPSILON [kcalmol] 0.152073 - SIGMA [angstrom] 3.1507 - RCUT [angstrom] 11.4 + ATOMS O O + EPSILON [kcalmol] 0.152073 + RCUT [angstrom] 11.4 + SIGMA [angstrom] 3.1507 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON [kcalmol] 0.0836 + RCUT [angstrom] 11.4 SIGMA [angstrom] 1.775 - RCUT [angstrom] 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H - EPSILON [kcalmol] 0.04598 - SIGMA [angstrom] 0.400 - RCUT [angstrom] 11.4 + ATOMS H H + EPSILON [kcalmol] 0.04598 + RCUT [angstrom] 11.4 + SIGMA [angstrom] 0.400 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD @@ -56,139 +94,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-32_NVT_NOSE_gen_noCNS2 - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &THERMOSTAT - REGION DEFINED - TYPE NOSE - &NOSE - TIMECON 100. - &END - &DEFINE_REGION - LIST 1 2 3 - &END - &DEFINE_REGION - LIST 7 8 9 - &END - &DEFINE_REGION - LIST 13..96 - &END - &END - &END MD - &PRINT - &RESTART - FILENAME MOLECULE - COMMON_ITERATION_LEVELS 100 - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2_R.inp b/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2_R.inp index d959458a04..4a605008c5 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2_R.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2_R.inp @@ -1,5 +1,44 @@ -#CPQA DEPENDS H2O-32_NVT_NOSE_gen_noCNS2.inp +&GLOBAL + PROJECT H2O-32_NVT_NOSE_gen_noCNS2_R + RUN_TYPE MD +&END GLOBAL +&EXT_RESTART + RESTART_FILE_NAME H2O-32_NVT_NOSE_gen_noCNS2-MOLECULE.restart +&END EXT_RESTART + +&MOTION + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &THERMOSTAT + REGION DEFINED + TYPE NOSE + &DEFINE_REGION + LIST 1 2 3 + &END DEFINE_REGION + &DEFINE_REGION + LIST 7 8 9 + &END DEFINE_REGION + &DEFINE_REGION + LIST 13..96 + &END DEFINE_REGION + &NOSE + TIMECON 100. + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART + COMMON_ITERATION_LEVELS 100 + FILENAME MOLECULE + &END RESTART + &END PRINT +&END MOTION + +#CPQA DEPENDS H2O-32_NVT_NOSE_gen_noCNS2.inp &FORCE_EVAL METHOD Fist &MM @@ -24,29 +63,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O - EPSILON [kcalmol] 0.152073 - SIGMA [angstrom] 3.1507 - RCUT [angstrom] 11.4 + ATOMS O O + EPSILON [kcalmol] 0.152073 + RCUT [angstrom] 11.4 + SIGMA [angstrom] 3.1507 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON [kcalmol] 0.0836 + RCUT [angstrom] 11.4 SIGMA [angstrom] 1.775 - RCUT [angstrom] 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H - EPSILON [kcalmol] 0.04598 - SIGMA [angstrom] 0.400 - RCUT [angstrom] 11.4 + ATOMS H H + EPSILON [kcalmol] 0.04598 + RCUT [angstrom] 11.4 + SIGMA [angstrom] 0.400 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD @@ -57,139 +96,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-32_NVT_NOSE_gen_noCNS2_R - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &THERMOSTAT - REGION DEFINED - TYPE NOSE - &NOSE - TIMECON 100. - &END - &DEFINE_REGION - LIST 1 2 3 - &END - &DEFINE_REGION - LIST 7 8 9 - &END - &DEFINE_REGION - LIST 13..96 - &END - &END - &END MD - &PRINT - &RESTART - FILENAME MOLECULE - COMMON_ITERATION_LEVELS 100 - &END - &END -&END MOTION -&EXT_RESTART - RESTART_FILE_NAME H2O-32_NVT_NOSE_gen_noCNS2-MOLECULE.restart -&END diff --git a/tests/Fist/regtest-12/H2O-constr_1_ext.inp b/tests/Fist/regtest-12/H2O-constr_1_ext.inp index 5c80412616..19abcb4a2d 100644 --- a/tests/Fist/regtest-12/H2O-constr_1_ext.inp +++ b/tests/Fist/regtest-12/H2O-constr_1_ext.inp @@ -1,9 +1,37 @@ +&GLOBAL + PROJECT H2O-constr_1_ext + RUN_TYPE md +&END GLOBAL + +&MOTION + &CONSTRAINT + &COLLECTIVE + COLVAR 1 + INTERMOLECULAR + &END COLLECTIVE + &COLLECTIVE + COLVAR 2 + INTERMOLECULAR + &END COLLECTIVE + &COLLECTIVE + COLVAR 3 + INTERMOLECULAR + &END COLLECTIVE + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL - METHOD FIST + METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water_fake.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water_fake.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -15,8 +43,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -26,50 +54,24 @@ &CELL ABC 24.955 24.955 24.955 &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_1.pdb - COORDINATE pdb - &END TOPOLOGY &COLVAR &DISTANCE ATOMS 1 2 - &END - &END + &END DISTANCE + &END COLVAR &COLVAR &DISTANCE ATOMS 1 3 - &END - &END + &END DISTANCE + &END COLVAR &COLVAR &ANGLE ATOMS 2 1 3 &END ANGLE - &END + &END COLVAR + &TOPOLOGY + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_1.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-constr_1_ext - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD - &CONSTRAINT - &COLLECTIVE - INTERMOLECULAR - COLVAR 1 - &END COLLECTIVE - &COLLECTIVE - INTERMOLECULAR - COLVAR 2 - &END COLLECTIVE - &COLLECTIVE - COLVAR 3 - INTERMOLECULAR - &END COLLECTIVE - &END CONSTRAINT -&END MOTION diff --git a/tests/Fist/regtest-12/H2O-fixd-rest-2.inp b/tests/Fist/regtest-12/H2O-fixd-rest-2.inp index c0bc056b4e..aa1860434e 100644 --- a/tests/Fist/regtest-12/H2O-fixd-rest-2.inp +++ b/tests/Fist/regtest-12/H2O-fixd-rest-2.inp @@ -1,11 +1,36 @@ -#CPQA DEPENDS H2O-fixd-rest.inp +&GLOBAL + PROJECT H2O-fixd-rest-2 + RUN_TYPE md +&END GLOBAL +&EXT_RESTART + RESTART_FILE_NAME H2O-fixd-rest-1.restart +&END EXT_RESTART + +&MOTION + &CONSTRAINT + &FIXED_ATOMS + LIST 1 2 3 + &RESTRAINT + K [kcalmol*angstrom^-2] 100.0 + &END RESTRAINT + &END FIXED_ATOMS + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + +#CPQA DEPENDS H2O-fixd-rest.inp &FORCE_EVAL - METHOD FIST + METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -17,8 +42,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -29,31 +54,8 @@ ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_1.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-fixd-rest-2 - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD - &CONSTRAINT - &FIXED_ATOMS - LIST 1 2 3 - &RESTRAINT - K [kcalmol*angstrom^-2] 100.0 - &END - &END - &END CONSTRAINT -&END MOTION -&EXT_RESTART - RESTART_FILE_NAME H2O-fixd-rest-1.restart -&END diff --git a/tests/Fist/regtest-12/H2O-fixd-rest.inp b/tests/Fist/regtest-12/H2O-fixd-rest.inp index e23303b49e..1aa5420886 100644 --- a/tests/Fist/regtest-12/H2O-fixd-rest.inp +++ b/tests/Fist/regtest-12/H2O-fixd-rest.inp @@ -1,10 +1,38 @@ +&GLOBAL + PROJECT H2O-fixd-rest + RUN_TYPE md +&END GLOBAL + +&MOTION + &CONSTRAINT + &FIXED_ATOMS + LIST 1 2 3 + &RESTRAINT + K 1.0 + &END RESTRAINT + &END FIXED_ATOMS + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD + &PRINT + &RESTART + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION &FORCE_EVAL - METHOD FIST + METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -16,8 +44,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -28,35 +56,8 @@ ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_1.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-fixd-rest - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD - &CONSTRAINT - &FIXED_ATOMS - LIST 1 2 3 - &RESTRAINT - K 1.0 - &END - &END - &END CONSTRAINT - &PRINT - &RESTART - &EACH - MD 1 - &END - &END - &END PRINT -&END MOTION diff --git a/tests/Fist/regtest-12/H2O-restraint_1.inp b/tests/Fist/regtest-12/H2O-restraint_1.inp index eb12d6cc8f..7d95d4d876 100644 --- a/tests/Fist/regtest-12/H2O-restraint_1.inp +++ b/tests/Fist/regtest-12/H2O-restraint_1.inp @@ -1,10 +1,53 @@ +&GLOBAL + PROJECT H2O-restraint_1 + RUN_TYPE md +&END GLOBAL + +&MOTION + &CONSTRAINT + &COLLECTIVE + COLVAR 1 + MOLECULE 1 + &RESTRAINT + K [kcalmol*angstrom^-2] 450.0 + &END RESTRAINT + &END COLLECTIVE + &COLLECTIVE + COLVAR 2 + MOLECULE 1 + &RESTRAINT + K [kcalmol*angstrom^-2] 450.0 + &END RESTRAINT + &END COLLECTIVE + &COLLECTIVE + COLVAR 3 + MOLECULE 1 + &RESTRAINT + K [kcalmol*rad^-2] 55.0 + &END RESTRAINT + &END COLLECTIVE + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD + &PRINT + &RESTART + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION &FORCE_EVAL - METHOD FIST + METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water_fake.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water_fake.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -16,8 +59,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -27,66 +70,24 @@ &CELL ABC 24.955 24.955 24.955 &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_1.pdb - COORDINATE pdb - &END TOPOLOGY &COLVAR &DISTANCE ATOMS 1 2 - &END - &END + &END DISTANCE + &END COLVAR &COLVAR &DISTANCE ATOMS 1 3 - &END - &END + &END DISTANCE + &END COLVAR &COLVAR &ANGLE ATOMS 2 1 3 &END ANGLE - &END + &END COLVAR + &TOPOLOGY + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_1.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-restraint_1 - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD - &CONSTRAINT - &COLLECTIVE - MOLECULE 1 - COLVAR 1 - &RESTRAINT - K [kcalmol*angstrom^-2] 450.0 - &END - &END COLLECTIVE - &COLLECTIVE - MOLECULE 1 - COLVAR 2 - &RESTRAINT - K [kcalmol*angstrom^-2] 450.0 - &END - &END COLLECTIVE - &COLLECTIVE - MOLECULE 1 - COLVAR 3 - &RESTRAINT - K [kcalmol*rad^-2] 55.0 - &END - &END COLLECTIVE - &END CONSTRAINT - &PRINT - &RESTART - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-12/H2O-restraint_1_ext.inp b/tests/Fist/regtest-12/H2O-restraint_1_ext.inp index dae5e0d3c9..d158fbf380 100644 --- a/tests/Fist/regtest-12/H2O-restraint_1_ext.inp +++ b/tests/Fist/regtest-12/H2O-restraint_1_ext.inp @@ -1,9 +1,46 @@ +&GLOBAL + PROJECT H2O-restraint_1_ext + RUN_TYPE md +&END GLOBAL + +&MOTION + &CONSTRAINT + &COLLECTIVE + COLVAR 1 + INTERMOLECULAR + &RESTRAINT + K [kcalmol*angstrom^-2] 450.0 + &END RESTRAINT + &END COLLECTIVE + &COLLECTIVE + COLVAR 2 + INTERMOLECULAR + &RESTRAINT + K [kcalmol*angstrom^-2] 450.0 + &END RESTRAINT + &END COLLECTIVE + &COLLECTIVE + COLVAR 3 + INTERMOLECULAR + &RESTRAINT + K [kcalmol*rad^-2] 55.0 + &END RESTRAINT + &END COLLECTIVE + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL - METHOD FIST + METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water_fake.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water_fake.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -15,8 +52,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -26,59 +63,24 @@ &CELL ABC 24.955 24.955 24.955 &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_1.pdb - COORDINATE pdb - &END TOPOLOGY &COLVAR &DISTANCE ATOMS 1 2 - &END - &END + &END DISTANCE + &END COLVAR &COLVAR &DISTANCE ATOMS 1 3 - &END - &END + &END DISTANCE + &END COLVAR &COLVAR &ANGLE ATOMS 2 1 3 &END ANGLE - &END + &END COLVAR + &TOPOLOGY + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_1.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-restraint_1_ext - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD - &CONSTRAINT - &COLLECTIVE - INTERMOLECULAR - COLVAR 1 - &RESTRAINT - K [kcalmol*angstrom^-2] 450.0 - &END - &END COLLECTIVE - &COLLECTIVE - INTERMOLECULAR - COLVAR 2 - &RESTRAINT - K [kcalmol*angstrom^-2] 450.0 - &END - &END COLLECTIVE - &COLLECTIVE - COLVAR 3 - INTERMOLECULAR - &RESTRAINT - K [kcalmol*rad^-2] 55.0 - &END - &END COLLECTIVE - &END CONSTRAINT -&END MOTION diff --git a/tests/Fist/regtest-12/H2O-restraint_2.inp b/tests/Fist/regtest-12/H2O-restraint_2.inp index ca16d1804f..f9bdf47767 100644 --- a/tests/Fist/regtest-12/H2O-restraint_2.inp +++ b/tests/Fist/regtest-12/H2O-restraint_2.inp @@ -1,11 +1,51 @@ -#CPQA DEPENDS H2O-restraint_1.inp +&GLOBAL + PROJECT H2O-restraint_2.inp + RUN_TYPE md +&END GLOBAL +&EXT_RESTART + RESTART_FILE_NAME H2O-restraint_1-1.restart +&END EXT_RESTART + +&MOTION + &CONSTRAINT + &COLLECTIVE + COLVAR 1 + MOLECULE 1 + &RESTRAINT + K [kcalmol*angstrom^-2] 450.0 + &END RESTRAINT + &END COLLECTIVE + &COLLECTIVE + COLVAR 2 + MOLECULE 1 + &RESTRAINT + K [kcalmol*angstrom^-2] 450.0 + &END RESTRAINT + &END COLLECTIVE + &COLLECTIVE + COLVAR 3 + MOLECULE 1 + &RESTRAINT + K [kcalmol*rad^-2] 55.0 + &END RESTRAINT + &END COLLECTIVE + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION + +#CPQA DEPENDS H2O-restraint_1.inp &FORCE_EVAL - METHOD FIST + METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water_fake.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water_fake.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -17,8 +57,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -28,62 +68,24 @@ &CELL ABC 24.955 24.955 24.955 &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_1.pdb - COORDINATE pdb - &END TOPOLOGY &COLVAR &DISTANCE ATOMS 1 2 - &END - &END + &END DISTANCE + &END COLVAR &COLVAR &DISTANCE ATOMS 1 3 - &END - &END + &END DISTANCE + &END COLVAR &COLVAR &ANGLE ATOMS 2 1 3 &END ANGLE - &END + &END COLVAR + &TOPOLOGY + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_1.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-restraint_2.inp - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD - &CONSTRAINT - &COLLECTIVE - MOLECULE 1 - COLVAR 1 - &RESTRAINT - K [kcalmol*angstrom^-2] 450.0 - &END - &END COLLECTIVE - &COLLECTIVE - MOLECULE 1 - COLVAR 2 - &RESTRAINT - K [kcalmol*angstrom^-2] 450.0 - &END - &END COLLECTIVE - &COLLECTIVE - MOLECULE 1 - COLVAR 3 - &RESTRAINT - K [kcalmol*rad^-2] 55.0 - &END - &END COLLECTIVE - &END CONSTRAINT -&END MOTION -&EXT_RESTART - RESTART_FILE_NAME H2O-restraint_1-1.restart -&END diff --git a/tests/Fist/regtest-12/H2OFe-5_75-3.inp b/tests/Fist/regtest-12/H2OFe-5_75-3.inp index 22381ab5be..fbca17e369 100644 --- a/tests/Fist/regtest-12/H2OFe-5_75-3.inp +++ b/tests/Fist/regtest-12/H2OFe-5_75-3.inp @@ -1,797 +1,849 @@ +&GLOBAL + PROJECT H2OFe-5_75-3 + RUN_TYPE MD + WALLTIME 170000 +&END GLOBAL + +&MOTION + &CONSTRAINT + &FIXED_ATOMS + LIST 763 764 + &END FIXED_ATOMS + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 5 + TEMPERATURE 200.0 + TIMESTEP 0.5 + &PRINT + &ENERGY + &EACH + MD 1 + &END EACH + &END ENERGY + &END PRINT + &END MD + &PRINT + &FORCES OFF + &END FORCES + &RESTART + &EACH + MD 30000 + &END EACH + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY + &EACH + MD 100 + &END EACH + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 1 2 3 -&END - &FORCE_EVAL + FORCE_EVAL_ORDER 1 2 3 +&END MULTIPLE_FORCE_EVALS + +&FORCE_EVAL METHOD MIXED &MIXED MIXING_TYPE COUPLED &COUPLING COUPLING_PARAMETER 0.01 - &END - &END + &END COUPLING + &END MIXED &SUBSYS + &CELL + ABC 19.7299995 19.7299995 19.7299995 + &END CELL + &COORD + O 0.5452667 -0.3260423 -0.1309573 + H 1.0216732 0.3503118 -0.6927247 + H 0.3297549 -1.1288455 -0.6868913 + O 3.3386919 -2.6194429 -0.6746731 + H 4.2550735 -2.9181702 -0.4082008 + H 3.2934303 -2.5299318 -1.6696303 + O 2.2071524 -1.6357466 1.8380059 + H 2.4165771 -1.9562308 0.9141922 + H 2.1490760 -2.4187474 2.4573100 + O 1.9597735 2.8916209 2.6789658 + H 2.5586348 3.1396165 1.9174778 + H 2.2371807 2.0036089 3.0456822 + O -0.1841888 4.5323505 -0.2758712 + H -0.6129253 4.1373515 -1.0883744 + H 0.0434898 3.8027275 0.3689646 + O -1.6441346 0.1063547 -2.4611344 + H -1.2739372 -0.6276242 -1.8917230 + H -1.2048746 0.0853202 -3.3592486 + O 1.7445489 0.0300564 -3.5273366 + H 2.0130303 -0.9211178 -3.3750668 + H 2.1461165 0.6076388 -2.8166027 + O 2.8142173 -3.8328180 3.5118492 + H 3.5137391 -3.9851115 4.2100444 + H 2.0259912 -4.4199867 3.6960592 + O -0.6570415 -0.7039469 2.4343464 + H -1.5930719 -0.3531801 2.4058805 + H -0.2616168 -0.6735763 1.5163500 + O -0.3004059 -3.7946129 2.2017982 + H -0.5079198 -2.8181062 2.2598798 + H -0.2767875 -4.0738626 1.2418698 + O -4.3408980 2.9127693 4.4972377 + H -3.4318342 2.7868502 4.1000624 + H -4.4499173 2.3012078 5.2808881 + O 4.7126236 -4.3078232 1.4952512 + H 5.4878426 -4.2351527 2.1227508 + H 3.8742359 -4.0372791 1.9684451 + O -2.1652689 4.7511206 -4.6136398 + H -3.0460997 4.5051541 -4.2091174 + H -1.9889263 4.1692009 -5.4075379 + O 2.9041348 -2.7699120 -3.3320818 + H 3.6827643 -3.2463622 -3.7404099 + H 2.1784940 -3.4280844 -3.1314447 + O 3.9198978 2.9788985 0.8106084 + H 4.3546219 2.0786192 0.8332528 + H 4.5107994 3.6459136 1.2643998 + O -5.3532548 -4.7073016 -4.4187951 + H -5.5490012 -4.9908967 -3.4800417 + H -5.1693845 -5.5146761 -4.9794540 + O -0.5535475 0.4399378 -4.8924699 + H 0.3018571 0.4281786 -4.3746424 + H -0.4797358 -0.1817439 -5.6722546 + O 0.5727751 4.4439344 4.1132898 + H 0.8460187 3.5791492 3.6919999 + H 0.1624043 5.0371451 3.4206879 + O 2.3442979 0.5949942 3.7191322 + H 2.1563275 -0.1300955 3.0566273 + H 1.9710603 0.3372025 4.6103325 + O -0.2622731 -2.8701954 -4.2777767 + H -0.6913587 -3.7660389 -4.3933220 + H 0.0014073 -2.5090251 -5.1722202 + O -5.6632404 0.2374333 0.7382495 + H -6.3637810 -0.3927068 1.0731629 + H -4.7622814 -0.0753395 1.0389931 + O -2.9242394 -3.3997424 2.9602532 + H -1.9722326 -3.7055576 2.9729347 + H -3.2092657 -3.1585443 3.8879302 + O -2.0302980 2.5365939 3.5564666 + H -1.5756495 1.8383847 4.1094580 + H -1.8220474 2.3844121 2.5903025 + O 1.3213593 4.5611110 -2.7946639 + H 0.7601234 3.7807238 -2.5189631 + H 1.0053859 4.9028096 -3.6797647 + O -0.1841894 2.1366735 1.0617703 + H 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-0.4082008 + H 13.1584301 -2.5299318 -1.6696303 + O 12.0721521 -1.6357466 1.8380059 + H 12.2815771 -1.9562308 0.9141922 + H 12.0140762 -2.4187474 2.4573100 + O 11.8247738 2.8916209 2.6789658 + H 12.4236345 3.1396165 1.9174778 + H 12.1021805 2.0036089 3.0456822 + O 9.6808109 4.5323505 -0.2758712 + H 9.2520742 4.1373515 -1.0883744 + H 9.9084892 3.8027275 0.3689646 + O 8.2208652 0.1063547 -2.4611344 + H 8.5910625 -0.6276242 -1.8917230 + H 8.6601248 0.0853202 -3.3592486 + O 11.6095486 0.0300564 -3.5273366 + H 11.8780298 -0.9211178 -3.3750668 + H 12.0111160 0.6076388 -2.8166027 + O 12.6792173 -3.8328180 3.5118492 + H 13.3787384 -3.9851115 4.2100444 + H 11.8909912 -4.4199867 3.6960592 + O 9.2079582 -0.7039469 2.4343464 + H 8.2719278 -0.3531801 2.4058805 + H 9.6033831 -0.6735763 1.5163500 + O 9.5645943 -3.7946129 2.2017982 + H 9.3570795 -2.8181062 2.2598798 + H 9.5882120 -4.0738626 1.2418698 + O 5.5241017 2.9127693 4.4972377 + H 6.4331656 2.7868502 4.1000624 + H 5.4150825 2.3012078 5.2808881 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-2.1652689 14.6161203 -4.6136398 - H -3.0460997 14.3701534 -4.2091174 - H -1.9889263 14.0342007 -5.4075379 - O 2.9041348 7.0950880 -3.3320818 - H 3.6827643 6.6186376 -3.7404099 - H 2.1784940 6.4369154 -3.1314447 - O 3.9198978 12.8438988 0.8106084 - H 4.3546219 11.9436188 0.8332528 - H 4.5107994 13.5109138 1.2643998 - O -5.3532548 5.1576982 -4.4187951 - H -5.5490012 4.8741031 -3.4800417 - H -5.1693845 4.3503237 -4.9794540 - O -0.5535475 10.3049374 -4.8924699 - H 0.3018571 10.2931786 -4.3746424 - H -0.4797358 9.6832561 -5.6722546 - O 0.5727751 14.3089342 4.1132898 - H 0.8460187 13.4441490 3.6919999 - H 0.1624043 14.9021454 3.4206879 - O 2.3442979 10.4599943 3.7191322 - H 2.1563275 9.7349043 3.0566273 - H 1.9710603 10.2022018 4.6103325 - O -0.2622731 6.9948044 -4.2777767 - H -0.6913587 6.0989609 -4.3933220 - H 0.0014073 7.3559747 -5.1722202 - O -5.6632404 10.1024332 0.7382495 - H -6.3637810 9.4722929 1.0731629 - H -4.7622814 9.7896605 1.0389931 - O -2.9242394 6.4652576 2.9602532 - H -1.9722326 6.1594419 2.9729347 - H -3.2092657 6.7064552 3.8879302 - O -2.0302980 12.4015942 3.5564666 - H -1.5756495 11.7033844 4.1094580 - H -1.8220474 12.2494116 2.5903025 - O 1.3213593 14.4261112 -2.7946639 - H 0.7601234 13.6457233 -2.5189631 - H 1.0053859 14.7678089 -3.6797647 - O -0.1841894 12.0016727 1.0617703 - H 0.6093670 12.2247238 1.6279130 - H -0.0072237 11.1561260 0.5580508 - O -4.6945047 9.8112965 -5.5818472 - H -4.3794165 10.0585594 -4.6655612 - H -5.6535182 10.0744705 -5.6868849 - O -3.5061288 8.8938408 2.0847447 - H -3.2866402 7.9304953 2.2389865 - H -3.9480090 9.2696142 2.8993227 - O 2.7793756 10.9986916 -1.3050275 - H 3.3114128 10.5182304 -0.6078227 - H 3.1046073 11.9412022 -1.3818203 - O -4.0865636 11.1746607 -3.1384490 - H -4.8221807 11.2959433 -2.4719965 - H -3.2178853 11.0543518 -2.6579030 - O -0.7759274 12.7293386 -2.4591238 - H -1.0481224 11.7740908 -2.5749307 - H -1.3633324 13.3135719 -3.0191481 - O 3.9588163 13.7845688 -1.8904058 - H 3.0232153 14.1036015 -2.0416343 - H 4.1363449 13.7259970 -0.9080343 - O -0.2833094 7.3106070 -1.6657813 - H -0.3416132 6.4751225 -1.1193681 - H -0.0631971 7.0751295 -2.6124077 - O 0.5452667 -0.3260423 9.7340422 - H 1.0216732 0.3503118 9.1722755 - H 0.3297549 -1.1288455 9.1781082 - O 3.3386919 -2.6194429 9.1903267 - H 4.2550735 -2.9181702 9.4567986 - H 3.2934303 -2.5299318 8.1953697 - O 2.2071524 -1.6357466 11.7030058 - H 2.4165771 -1.9562308 10.7791920 - H 2.1490760 -2.4187474 12.3223095 - O 1.9597735 2.8916209 12.5439653 - H 2.5586348 3.1396165 11.7824774 - H 2.2371807 2.0036089 12.9106817 - O -0.1841888 4.5323505 9.5891285 - H -0.6129253 4.1373515 8.7766256 - H 0.0434898 3.8027275 10.2339640 - O -1.6441346 0.1063547 7.4038653 - H -1.2739372 -0.6276242 7.9732766 - H -1.2048746 0.0853202 6.5057511 - O 1.7445489 0.0300564 6.3376632 - H 2.0130303 -0.9211178 6.4899330 - H 2.1461165 0.6076388 7.0483971 - O 2.8142173 -3.8328180 13.3768492 - H 3.5137391 -3.9851115 14.0750446 - H 2.0259912 -4.4199867 13.5610590 - O -0.6570415 -0.7039469 12.2993460 - H -1.5930719 -0.3531801 12.2708797 - H -0.2616168 -0.6735763 11.3813496 - O -0.3004059 -3.7946129 12.0667982 - H -0.5079198 -2.8181062 12.1248798 - H -0.2767875 -4.0738626 11.1068697 - O -4.3408980 2.9127693 14.3622379 - H -3.4318342 2.7868502 13.9650621 - H -4.4499173 2.3012078 15.1458874 - O 4.7126236 -4.3078232 11.3602505 - H 5.4878426 -4.2351527 11.9877510 - H 3.8742359 -4.0372791 11.8334446 - O -2.1652689 4.7511206 5.2513599 - H -3.0460997 4.5051541 5.6558824 - H -1.9889263 4.1692009 4.4574618 - O 2.9041348 -2.7699120 6.5329180 - H 3.6827643 -3.2463622 6.1245899 - H 2.1784940 -3.4280844 6.7335548 - O 3.9198978 2.9788985 10.6756077 - H 4.3546219 2.0786192 10.6982527 - H 4.5107994 3.6459136 11.1293993 - O -5.3532548 -4.7073016 5.4462047 - H -5.5490012 -4.9908967 6.3849583 - H -5.1693845 -5.5146761 4.8855457 - O -0.5535475 0.4399378 4.9725299 - H 0.3018571 0.4281786 5.4903574 - H -0.4797358 -0.1817439 4.1927452 - O 0.5727751 4.4439344 13.9782896 - H 0.8460187 3.5791492 13.5569992 - H 0.1624043 5.0371451 13.2856874 - O 2.3442979 0.5949942 13.5841322 - H 2.1563275 -0.1300955 12.9216270 - H 1.9710603 0.3372025 14.4753323 - O -0.2622731 -2.8701954 5.5872231 - H -0.6913587 -3.7660389 5.4716778 - H 0.0014073 -2.5090251 4.6927795 - O -5.6632404 0.2374333 10.6032495 - H -6.3637810 -0.3927068 10.9381628 - H -4.7622814 -0.0753395 10.9039927 - O -2.9242394 -3.3997424 12.8252525 - H -1.9722326 -3.7055576 12.8379345 - H -3.2092657 -3.1585443 13.7529297 - O -2.0302980 2.5365939 13.4214668 - H -1.5756495 1.8383847 13.9744577 - H -1.8220474 2.3844121 12.4553022 - O 1.3213593 4.5611110 7.0703359 - H 0.7601234 3.7807238 7.3460369 - H 1.0053859 4.9028096 6.1852350 - O -0.1841894 2.1366735 10.9267702 - H 0.6093670 2.3597240 11.4929123 - H -0.0072237 1.2911261 10.4230509 - O -4.6945047 -0.0537037 4.2831526 - H -4.3794165 0.1935600 5.1994386 - H -5.6535182 0.2094709 4.1781149 - O -3.5061288 -0.9711588 11.9497442 - H -3.2866402 -1.9345045 12.1039867 - H -3.9480090 -0.5953859 12.7643223 - O 2.7793756 1.1336914 8.5599728 - H 3.3114128 0.6532306 9.2571774 - H 3.1046073 2.0762029 8.4831791 - O -4.0865636 1.3096608 6.7265511 - H -4.8221807 1.4309431 7.3930035 - H -3.2178853 1.1893522 7.2070971 - O -0.7759274 2.8643389 7.4058762 - H -1.0481224 1.9090906 7.2900691 - H -1.3633324 3.4485724 6.8458519 - O 3.9588163 3.9195695 7.9745941 - H 3.0232153 4.2386012 7.8233652 - H 4.1363449 3.8609974 8.9569654 - O -0.2833094 -2.5543928 8.1992188 - H -0.3416132 -3.3898771 8.7456322 - H -0.0631971 -2.7898705 7.2525921 - O 10.4102669 9.5389576 -0.1309573 - H 10.8866730 10.2153111 -0.6927247 - H 10.1947546 8.7361546 -0.6868913 - O 13.2036915 7.2455568 -0.6746731 - H 14.1200733 6.9468298 -0.4082008 - H 13.1584301 7.3350677 -1.6696303 - O 12.0721521 8.2292528 1.8380059 - H 12.2815771 7.9087691 0.9141922 - H 12.0140762 7.4462523 2.4573100 - O 11.8247738 12.7566204 2.6789658 - H 12.4236345 13.0046158 1.9174778 - H 12.1021805 11.8686085 3.0456822 - O 9.6808109 14.3973503 -0.2758712 - H 9.2520742 14.0023518 -1.0883744 - H 9.9084892 13.6677275 0.3689646 - O 8.2208652 9.9713545 -2.4611344 - H 8.5910625 9.2373753 -1.8917230 - H 8.6601248 9.9503202 -3.3592486 - O 11.6095486 9.8950558 -3.5273366 - H 11.8780298 8.9438820 -3.3750668 - H 12.0111160 10.4726381 -2.8166027 - O 12.6792173 6.0321817 3.5118492 - H 13.3787384 5.8798885 4.2100444 - H 11.8909912 5.4450130 3.6960592 - O 9.2079582 9.1610527 2.4343464 - H 8.2719278 9.5118198 2.4058805 - H 9.6033831 9.1914234 1.5163500 - O 9.5645943 6.0703869 2.2017982 - H 9.3570795 7.0468936 2.2598798 - H 9.5882120 5.7911372 1.2418698 - O 5.5241017 12.7777691 4.4972377 - H 6.4331656 12.6518497 4.1000624 - H 5.4150825 12.1662073 5.2808881 - O 14.5776234 5.5571766 1.4952512 - H 15.3528423 5.6298470 2.1227508 - H 13.7392359 5.8277206 1.9684451 - O 7.6997309 14.6161203 -4.6136398 - H 6.8189001 14.3701534 -4.2091174 - H 7.8760734 14.0342007 -5.4075379 - O 12.7691345 7.0950880 -3.3320818 - H 13.5477638 6.6186376 -3.7404099 - H 12.0434933 6.4369154 -3.1314447 - O 13.7848978 12.8438988 0.8106084 - H 14.2196217 11.9436188 0.8332528 - H 14.3757992 13.5109138 1.2643998 - O 4.5117450 5.1576982 -4.4187951 - H 4.3159986 4.8741031 -3.4800417 - H 4.6956153 4.3503237 -4.9794540 - O 9.3114519 10.3049374 -4.8924699 - H 10.1668568 10.2931786 -4.3746424 - H 9.3852644 9.6832561 -5.6722546 - O 10.4377747 14.3089342 4.1132898 - H 10.7110186 13.4441490 3.6919999 - H 10.0274038 14.9021454 3.4206879 - O 12.2092972 10.4599943 3.7191322 - H 12.0213270 9.7349043 3.0566273 - H 11.8360596 10.2022018 4.6103325 - O 9.6027269 6.9948044 -4.2777767 - H 9.1736412 6.0989609 -4.3933220 - H 9.8664074 7.3559747 -5.1722202 - O 4.2017593 10.1024332 0.7382495 - H 3.5012188 9.4722929 1.0731629 - H 5.1027184 9.7896605 1.0389931 - O 6.9407606 6.4652576 2.9602532 - H 7.8927670 6.1594419 2.9729347 - H 6.6557341 6.7064552 3.8879302 - O 7.8347015 12.4015942 3.5564666 - H 8.2893505 11.7033844 4.1094580 - H 8.0429525 12.2494116 2.5903025 - O 11.1863594 14.4261112 -2.7946639 - H 10.6251230 13.6457233 -2.5189631 - H 10.8703861 14.7678089 -3.6797647 - O 9.6808100 12.0016727 1.0617703 - H 10.4743671 12.2247238 1.6279130 - H 9.8577757 11.1561260 0.5580508 - O 5.1704950 9.8112965 -5.5818472 - H 5.4855833 10.0585594 -4.6655612 - H 4.2114816 10.0744705 -5.6868849 - O 6.3588710 8.8938408 2.0847447 - H 6.5783596 7.9304953 2.2389865 - H 5.9169908 9.2696142 2.8993227 - O 12.6443748 10.9986916 -1.3050275 - H 13.1764126 10.5182304 -0.6078227 - H 12.9696074 11.9412022 -1.3818203 - O 5.7784362 11.1746607 -3.1384490 - H 5.0428190 11.2959433 -2.4719965 - H 6.6471148 11.0543518 -2.6579030 - O 9.0890722 12.7293386 -2.4591238 - H 8.8168774 11.7740908 -2.5749307 - H 8.5016670 13.3135719 -3.0191481 - O 13.8238163 13.7845688 -1.8904058 - H 12.8882151 14.1036015 -2.0416343 - H 14.0013447 13.7259970 -0.9080343 - O 9.5816908 7.3106070 -1.6657813 - H 9.5233870 6.4751225 -1.1193681 - H 9.8018026 7.0751295 -2.6124077 - O 0.5452667 9.5389576 9.7340422 - H 1.0216732 10.2153111 9.1722755 - H 0.3297549 8.7361546 9.1781082 - O 3.3386919 7.2455568 9.1903267 - H 4.2550735 6.9468298 9.4567986 - H 3.2934303 7.3350677 8.1953697 - O 2.2071524 8.2292528 11.7030058 - H 2.4165771 7.9087691 10.7791920 - H 2.1490760 7.4462523 12.3223095 - O 1.9597735 12.7566204 12.5439653 - H 2.5586348 13.0046158 11.7824774 - H 2.2371807 11.8686085 12.9106817 - O -0.1841888 14.3973503 9.5891285 - H -0.6129253 14.0023518 8.7766256 - H 0.0434898 13.6677275 10.2339640 - O -1.6441346 9.9713545 7.4038653 - H -1.2739372 9.2373753 7.9732766 - H -1.2048746 9.9503202 6.5057511 - O 1.7445489 9.8950558 6.3376632 - H 2.0130303 8.9438820 6.4899330 - H 2.1461165 10.4726381 7.0483971 - O 2.8142173 6.0321817 13.3768492 - H 3.5137391 5.8798885 14.0750446 - H 2.0259912 5.4450130 13.5610590 - O -0.6570415 9.1610527 12.2993460 - H -1.5930719 9.5118198 12.2708797 - H -0.2616168 9.1914234 11.3813496 - O -0.3004059 6.0703869 12.0667982 - H -0.5079198 7.0468936 12.1248798 - H -0.2767875 5.7911372 11.1068697 - O -4.3408980 12.7777691 14.3622379 - H -3.4318342 12.6518497 13.9650621 - H -4.4499173 12.1662073 15.1458874 - O 4.7126236 5.5571766 11.3602505 - H 5.4878426 5.6298470 11.9877510 - H 3.8742359 5.8277206 11.8334446 - O -2.1652689 14.6161203 5.2513599 - H -3.0460997 14.3701534 5.6558824 - H -1.9889263 14.0342007 4.4574618 - O 2.9041348 7.0950880 6.5329180 - H 3.6827643 6.6186376 6.1245899 - H 2.1784940 6.4369154 6.7335548 - O 3.9198978 12.8438988 10.6756077 - H 4.3546219 11.9436188 10.6982527 - H 4.5107994 13.5109138 11.1293993 - O -5.3532548 5.1576982 5.4462047 - H -5.5490012 4.8741031 6.3849583 - H -5.1693845 4.3503237 4.8855457 - O -0.5535475 10.3049374 4.9725299 - H 0.3018571 10.2931786 5.4903574 - H -0.4797358 9.6832561 4.1927452 - O 0.5727751 14.3089342 13.9782896 - H 0.8460187 13.4441490 13.5569992 - H 0.1624043 14.9021454 13.2856874 - O 2.3442979 10.4599943 13.5841322 - H 2.1563275 9.7349043 12.9216270 - H 1.9710603 10.2022018 14.4753323 - O -0.2622731 6.9948044 5.5872231 - H -0.6913587 6.0989609 5.4716778 - H 0.0014073 7.3559747 4.6927795 - O -5.6632404 10.1024332 10.6032495 - H -6.3637810 9.4722929 10.9381628 - H -4.7622814 9.7896605 10.9039927 - O -2.9242394 6.4652576 12.8252525 - H -1.9722326 6.1594419 12.8379345 - H -3.2092657 6.7064552 13.7529297 - O -2.0302980 12.4015942 13.4214668 - H -1.5756495 11.7033844 13.9744577 - H -1.8220474 12.2494116 12.4553022 - O 1.3213593 14.4261112 7.0703359 - H 0.7601234 13.6457233 7.3460369 - H 1.0053859 14.7678089 6.1852350 - O -0.1841894 12.0016727 10.9267702 - H 0.6093670 12.2247238 11.4929123 - H -0.0072237 11.1561260 10.4230509 - O -4.6945047 9.8112965 4.2831526 - H -4.3794165 10.0585594 5.1994386 - H -5.6535182 10.0744705 4.1781149 - O -3.5061288 8.8938408 11.9497442 - H -3.2866402 7.9304953 12.1039867 - H -3.9480090 9.2696142 12.7643223 - O 2.7793756 10.9986916 8.5599728 - H 3.3114128 10.5182304 9.2571774 - H 3.1046073 11.9412022 8.4831791 - O -4.0865636 11.1746607 6.7265511 - H -4.8221807 11.2959433 7.3930035 - H -3.2178853 11.0543518 7.2070971 - O -0.7759274 12.7293386 7.4058762 - H -1.0481224 11.7740908 7.2900691 - H -1.3633324 13.3135719 6.8458519 - O 3.9588163 13.7845688 7.9745941 - H 3.0232153 14.1036015 7.8233652 - H 4.1363449 13.7259970 8.9569654 - O -0.2833094 7.3106070 8.1992188 - H -0.3416132 6.4751225 8.7456322 - H -0.0631971 7.0751295 7.2525921 - O 10.4102669 -0.3260423 9.7340422 - H 10.8866730 0.3503118 9.1722755 - H 10.1947546 -1.1288455 9.1781082 - O 13.2036915 -2.6194429 9.1903267 - H 14.1200733 -2.9181702 9.4567986 - H 13.1584301 -2.5299318 8.1953697 - O 12.0721521 -1.6357466 11.7030058 - H 12.2815771 -1.9562308 10.7791920 - H 12.0140762 -2.4187474 12.3223095 - O 11.8247738 2.8916209 12.5439653 - H 12.4236345 3.1396165 11.7824774 - H 12.1021805 2.0036089 12.9106817 - O 9.6808109 4.5323505 9.5891285 - H 9.2520742 4.1373515 8.7766256 - H 9.9084892 3.8027275 10.2339640 - O 8.2208652 0.1063547 7.4038653 - H 8.5910625 -0.6276242 7.9732766 - H 8.6601248 0.0853202 6.5057511 - O 11.6095486 0.0300564 6.3376632 - H 11.8780298 -0.9211178 6.4899330 - H 12.0111160 0.6076388 7.0483971 - O 12.6792173 -3.8328180 13.3768492 - H 13.3787384 -3.9851115 14.0750446 - H 11.8909912 -4.4199867 13.5610590 - O 9.2079582 -0.7039469 12.2993460 - H 8.2719278 -0.3531801 12.2708797 - H 9.6033831 -0.6735763 11.3813496 - O 9.5645943 -3.7946129 12.0667982 - H 9.3570795 -2.8181062 12.1248798 - H 9.5882120 -4.0738626 11.1068697 - O 5.5241017 2.9127693 14.3622379 - H 6.4331656 2.7868502 13.9650621 - H 5.4150825 2.3012078 15.1458874 - O 14.5776234 -4.3078232 11.3602505 - H 15.3528423 -4.2351527 11.9877510 - H 13.7392359 -4.0372791 11.8334446 - O 7.6997309 4.7511206 5.2513599 - H 6.8189001 4.5051541 5.6558824 - H 7.8760734 4.1692009 4.4574618 - O 12.7691345 -2.7699120 6.5329180 - H 13.5477638 -3.2463622 6.1245899 - H 12.0434933 -3.4280844 6.7335548 - O 13.7848978 2.9788985 10.6756077 - H 14.2196217 2.0786192 10.6982527 - H 14.3757992 3.6459136 11.1293993 - O 4.5117450 -4.7073016 5.4462047 - H 4.3159986 -4.9908967 6.3849583 - H 4.6956153 -5.5146761 4.8855457 - O 9.3114519 0.4399378 4.9725299 - H 10.1668568 0.4281786 5.4903574 - H 9.3852644 -0.1817439 4.1927452 - O 10.4377747 4.4439344 13.9782896 - H 10.7110186 3.5791492 13.5569992 - H 10.0274038 5.0371451 13.2856874 - O 12.2092972 0.5949942 13.5841322 - H 12.0213270 -0.1300955 12.9216270 - H 11.8360596 0.3372025 14.4753323 - O 9.6027269 -2.8701954 5.5872231 - H 9.1736412 -3.7660389 5.4716778 - H 9.8664074 -2.5090251 4.6927795 - O 4.2017593 0.2374333 10.6032495 - H 3.5012188 -0.3927068 10.9381628 - H 5.1027184 -0.0753395 10.9039927 - O 6.9407606 -3.3997424 12.8252525 - H 7.8927670 -3.7055576 12.8379345 - H 6.6557341 -3.1585443 13.7529297 - O 7.8347015 2.5365939 13.4214668 - H 8.2893505 1.8383847 13.9744577 - H 8.0429525 2.3844121 12.4553022 - O 11.1863594 4.5611110 7.0703359 - H 10.6251230 3.7807238 7.3460369 - H 10.8703861 4.9028096 6.1852350 - O 9.6808100 2.1366735 10.9267702 - H 10.4743671 2.3597240 11.4929123 - H 9.8577757 1.2911261 10.4230509 - O 5.1704950 -0.0537037 4.2831526 - H 5.4855833 0.1935600 5.1994386 - H 4.2114816 0.2094709 4.1781149 - O 6.3588710 -0.9711588 11.9497442 - H 6.5783596 -1.9345045 12.1039867 - H 5.9169908 -0.5953859 12.7643223 - O 12.6443748 1.1336914 8.5599728 - H 13.1764126 0.6532306 9.2571774 - H 12.9696074 2.0762029 8.4831791 - O 5.7784362 1.3096608 6.7265511 - H 5.0428190 1.4309431 7.3930035 - H 6.6471148 1.1893522 7.2070971 - O 9.0890722 2.8643389 7.4058762 - H 8.8168774 1.9090906 7.2900691 - H 8.5016670 3.4485724 6.8458519 - O 13.8238163 3.9195695 7.9745941 - H 12.8882151 4.2386012 7.8233652 - H 14.0013447 3.8609974 8.9569654 - O 9.5816908 -2.5543928 8.1992188 - H 9.5233870 -3.3898771 8.7456322 - H 9.8018026 -2.7898705 7.2525921 - O 10.4102669 9.5389576 9.7340422 - H 10.8866730 10.2153111 9.1722755 - H 10.1947546 8.7361546 9.1781082 - O 13.2036915 7.2455568 9.1903267 - H 14.1200733 6.9468298 9.4567986 - H 13.1584301 7.3350677 8.1953697 - O 12.0721521 8.2292528 11.7030058 - H 12.2815771 7.9087691 10.7791920 - H 12.0140762 7.4462523 12.3223095 - O 11.8247738 12.7566204 12.5439653 - H 12.4236345 13.0046158 11.7824774 - H 12.1021805 11.8686085 12.9106817 - O 9.6808109 14.3973503 9.5891285 - H 9.2520742 14.0023518 8.7766256 - H 9.9084892 13.6677275 10.2339640 - O 8.2208652 9.9713545 7.4038653 - H 8.5910625 9.2373753 7.9732766 - H 8.6601248 9.9503202 6.5057511 - O 11.6095486 9.8950558 6.3376632 - H 11.8780298 8.9438820 6.4899330 - H 12.0111160 10.4726381 7.0483971 - O 12.6792173 6.0321817 13.3768492 - H 13.3787384 5.8798885 14.0750446 - H 11.8909912 5.4450130 13.5610590 - O 9.2079582 9.1610527 12.2993460 - H 8.2719278 9.5118198 12.2708797 - H 9.6033831 9.1914234 11.3813496 - O 9.5645943 6.0703869 12.0667982 - H 9.3570795 7.0468936 12.1248798 - H 9.5882120 5.7911372 11.1068697 - O 5.5241017 12.7777691 14.3622379 - H 6.4331656 12.6518497 13.9650621 - H 5.4150825 12.1662073 15.1458874 - O 14.5776234 5.5571766 11.3602505 - H 15.3528423 5.6298470 11.9877510 - H 13.7392359 5.8277206 11.8334446 - O 7.6997309 14.6161203 5.2513599 - H 6.8189001 14.3701534 5.6558824 - H 7.8760734 14.0342007 4.4574618 - O 12.7691345 7.0950880 6.5329180 - H 13.5477638 6.6186376 6.1245899 - H 12.0434933 6.4369154 6.7335548 - O 13.7848978 12.8438988 10.6756077 - H 14.2196217 11.9436188 10.6982527 - H 14.3757992 13.5109138 11.1293993 - O 9.3114519 10.3049374 4.9725299 - H 10.1668568 10.2931786 5.4903574 - H 9.3852644 9.6832561 4.1927452 - O 10.4377747 14.3089342 13.9782896 - H 10.7110186 13.4441490 13.5569992 - H 10.0274038 14.9021454 13.2856874 - O 12.2092972 10.4599943 13.5841322 - H 12.0213270 9.7349043 12.9216270 - H 11.8360596 10.2022018 14.4753323 - O 9.6027269 6.9948044 5.5872231 - H 9.1736412 6.0989609 5.4716778 - H 9.8664074 7.3559747 4.6927795 - O 4.2017593 10.1024332 10.6032495 - H 3.5012188 9.4722929 10.9381628 - H 5.1027184 9.7896605 10.9039927 - O 6.9407606 6.4652576 12.8252525 - H 7.8927670 6.1594419 12.8379345 - H 6.6557341 6.7064552 13.7529297 - O 7.8347015 12.4015942 13.4214668 - H 8.2893505 11.7033844 13.9744577 - H 8.0429525 12.2494116 12.4553022 - O 11.1863594 14.4261112 7.0703359 - H 10.6251230 13.6457233 7.3460369 - H 10.8703861 14.7678089 6.1852350 - O 9.6808100 12.0016727 10.9267702 - H 10.4743671 12.2247238 11.4929123 - H 9.8577757 11.1561260 10.4230509 - O 5.1704950 9.8112965 4.2831526 - H 5.4855833 10.0585594 5.1994386 - H 4.2114816 10.0744705 4.1781149 - O 6.3588710 8.8938408 11.9497442 - H 6.5783596 7.9304953 12.1039867 - H 5.9169908 9.2696142 12.7643223 - O 12.6443748 10.9986916 8.5599728 - H 13.1764126 10.5182304 9.2571774 - H 12.9696074 11.9412022 8.4831791 - O 5.7784362 11.1746607 6.7265511 - H 5.0428190 11.2959433 7.3930035 - H 6.6471148 11.0543518 7.2070971 - O 9.0890722 12.7293386 7.4058762 - H 8.8168774 11.7740908 7.2900691 - H 8.5016670 13.3135719 6.8458519 - O 13.8238163 13.7845688 7.9745941 - H 12.8882151 14.1036015 7.8233652 - H 14.0013447 13.7259970 8.9569654 - F2 4.6117450 5.3576982 5.5462047 - F3 9.4316908 7.1106070 8.0992188 - &END COORD &END SUBSYS - &END FORCE_EVAL - &FORCE_EVAL +&END FORCE_EVAL + +&FORCE_EVAL METHOD FIST &MM &FORCEFIELD @@ -813,7 +865,7 @@ ATOM H CHARGE 0.4238 &END CHARGE - &CHARGE + &CHARGE ATOM F2 CHARGE 2.0000 &END CHARGE @@ -823,859 +875,860 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES - &LENNARD-JONES - atoms F3 O + &LENNARD-JONES + ATOMS F3 O EPSILON 35.651 + RCUT 11.4 SIGMA 2.6366 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms F3 F3 + ATOMS F3 F3 EPSILON 16.254 - SIGMA 2.2 RCUT 11.4 + SIGMA 2.2 &END LENNARD-JONES &LENNARD-JONES - atoms F2 F3 + ATOMS F2 F3 EPSILON 16.254 - SIGMA 2.2 RCUT 11.4 + SIGMA 2.2 &END LENNARD-JONES &LENNARD-JONES - atoms F3 H + ATOMS F3 H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &LENNARD-JONES - atoms F2 O + ATOMS F2 O EPSILON 35.651 + RCUT 11.4 SIGMA 2.6366 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms F2 F2 + ATOMS F2 F2 EPSILON 16.254 - SIGMA 2.2 RCUT 11.4 + SIGMA 2.2 &END LENNARD-JONES &LENNARD-JONES - atoms F2 H + ATOMS F2 H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD &END POISSON &END MM &SUBSYS + &CELL + ABC 19.7299995 19.7299995 19.7299995 + &END CELL + &COORD + O 0.5452667 -0.3260423 -0.1309573 + H 1.0216732 0.3503118 -0.6927247 + H 0.3297549 -1.1288455 -0.6868913 + O 3.3386919 -2.6194429 -0.6746731 + H 4.2550735 -2.9181702 -0.4082008 + H 3.2934303 -2.5299318 -1.6696303 + O 2.2071524 -1.6357466 1.8380059 + H 2.4165771 -1.9562308 0.9141922 + H 2.1490760 -2.4187474 2.4573100 + O 1.9597735 2.8916209 2.6789658 + H 2.5586348 3.1396165 1.9174778 + H 2.2371807 2.0036089 3.0456822 + O -0.1841888 4.5323505 -0.2758712 + H -0.6129253 4.1373515 -1.0883744 + H 0.0434898 3.8027275 0.3689646 + O -1.6441346 0.1063547 -2.4611344 + H -1.2739372 -0.6276242 -1.8917230 + H -1.2048746 0.0853202 -3.3592486 + O 1.7445489 0.0300564 -3.5273366 + H 2.0130303 -0.9211178 -3.3750668 + H 2.1461165 0.6076388 -2.8166027 + O 2.8142173 -3.8328180 3.5118492 + H 3.5137391 -3.9851115 4.2100444 + H 2.0259912 -4.4199867 3.6960592 + O -0.6570415 -0.7039469 2.4343464 + H -1.5930719 -0.3531801 2.4058805 + H -0.2616168 -0.6735763 1.5163500 + O -0.3004059 -3.7946129 2.2017982 + H -0.5079198 -2.8181062 2.2598798 + H -0.2767875 -4.0738626 1.2418698 + O -4.3408980 2.9127693 4.4972377 + H -3.4318342 2.7868502 4.1000624 + H -4.4499173 2.3012078 5.2808881 + O 4.7126236 -4.3078232 1.4952512 + H 5.4878426 -4.2351527 2.1227508 + H 3.8742359 -4.0372791 1.9684451 + O -2.1652689 4.7511206 -4.6136398 + H -3.0460997 4.5051541 -4.2091174 + H -1.9889263 4.1692009 -5.4075379 + O 2.9041348 -2.7699120 -3.3320818 + H 3.6827643 -3.2463622 -3.7404099 + H 2.1784940 -3.4280844 -3.1314447 + O 3.9198978 2.9788985 0.8106084 + H 4.3546219 2.0786192 0.8332528 + H 4.5107994 3.6459136 1.2643998 + O -5.3532548 -4.7073016 -4.4187951 + H -5.5490012 -4.9908967 -3.4800417 + H -5.1693845 -5.5146761 -4.9794540 + O -0.5535475 0.4399378 -4.8924699 + H 0.3018571 0.4281786 -4.3746424 + H -0.4797358 -0.1817439 -5.6722546 + O 0.5727751 4.4439344 4.1132898 + H 0.8460187 3.5791492 3.6919999 + H 0.1624043 5.0371451 3.4206879 + O 2.3442979 0.5949942 3.7191322 + H 2.1563275 -0.1300955 3.0566273 + H 1.9710603 0.3372025 4.6103325 + O -0.2622731 -2.8701954 -4.2777767 + H -0.6913587 -3.7660389 -4.3933220 + H 0.0014073 -2.5090251 -5.1722202 + O -5.6632404 0.2374333 0.7382495 + H -6.3637810 -0.3927068 1.0731629 + H -4.7622814 -0.0753395 1.0389931 + O -2.9242394 -3.3997424 2.9602532 + H -1.9722326 -3.7055576 2.9729347 + H -3.2092657 -3.1585443 3.8879302 + O -2.0302980 2.5365939 3.5564666 + H -1.5756495 1.8383847 4.1094580 + H -1.8220474 2.3844121 2.5903025 + O 1.3213593 4.5611110 -2.7946639 + H 0.7601234 3.7807238 -2.5189631 + H 1.0053859 4.9028096 -3.6797647 + O -0.1841894 2.1366735 1.0617703 + H 0.6093670 2.3597240 1.6279130 + H -0.0072237 1.2911261 0.5580508 + O -4.6945047 -0.0537037 -5.5818472 + H -4.3794165 0.1935600 -4.6655612 + H -5.6535182 0.2094709 -5.6868849 + O -3.5061288 -0.9711588 2.0847447 + H -3.2866402 -1.9345045 2.2389865 + H -3.9480090 -0.5953859 2.8993227 + O 2.7793756 1.1336914 -1.3050275 + H 3.3114128 0.6532306 -0.6078227 + H 3.1046073 2.0762029 -1.3818203 + O -4.0865636 1.3096608 -3.1384490 + H -4.8221807 1.4309431 -2.4719965 + H -3.2178853 1.1893522 -2.6579030 + O -0.7759274 2.8643389 -2.4591238 + H -1.0481224 1.9090906 -2.5749307 + H -1.3633324 3.4485724 -3.0191481 + O 3.9588163 3.9195695 -1.8904058 + H 3.0232153 4.2386012 -2.0416343 + H 4.1363449 3.8609974 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-0.3004059 6.0703869 2.2017982 - H -0.5079198 7.0468936 2.2598798 - H -0.2767875 5.7911372 1.2418698 - O -4.3408980 12.7777691 4.4972377 - H -3.4318342 12.6518497 4.1000624 - H -4.4499173 12.1662073 5.2808881 - O 4.7126236 5.5571766 1.4952512 - H 5.4878426 5.6298470 2.1227508 - H 3.8742359 5.8277206 1.9684451 - O -2.1652689 14.6161203 -4.6136398 - H -3.0460997 14.3701534 -4.2091174 - H -1.9889263 14.0342007 -5.4075379 - O 2.9041348 7.0950880 -3.3320818 - H 3.6827643 6.6186376 -3.7404099 - H 2.1784940 6.4369154 -3.1314447 - O 3.9198978 12.8438988 0.8106084 - H 4.3546219 11.9436188 0.8332528 - H 4.5107994 13.5109138 1.2643998 - O -5.3532548 5.1576982 -4.4187951 - H -5.5490012 4.8741031 -3.4800417 - H -5.1693845 4.3503237 -4.9794540 - O -0.5535475 10.3049374 -4.8924699 - H 0.3018571 10.2931786 -4.3746424 - H -0.4797358 9.6832561 -5.6722546 - O 0.5727751 14.3089342 4.1132898 - H 0.8460187 13.4441490 3.6919999 - H 0.1624043 14.9021454 3.4206879 - O 2.3442979 10.4599943 3.7191322 - H 2.1563275 9.7349043 3.0566273 - H 1.9710603 10.2022018 4.6103325 - O -0.2622731 6.9948044 -4.2777767 - H -0.6913587 6.0989609 -4.3933220 - H 0.0014073 7.3559747 -5.1722202 - O -5.6632404 10.1024332 0.7382495 - H -6.3637810 9.4722929 1.0731629 - H -4.7622814 9.7896605 1.0389931 - O -2.9242394 6.4652576 2.9602532 - H -1.9722326 6.1594419 2.9729347 - H -3.2092657 6.7064552 3.8879302 - O -2.0302980 12.4015942 3.5564666 - H -1.5756495 11.7033844 4.1094580 - H -1.8220474 12.2494116 2.5903025 - O 1.3213593 14.4261112 -2.7946639 - H 0.7601234 13.6457233 -2.5189631 - H 1.0053859 14.7678089 -3.6797647 - O -0.1841894 12.0016727 1.0617703 - H 0.6093670 12.2247238 1.6279130 - H -0.0072237 11.1561260 0.5580508 - O -4.6945047 9.8112965 -5.5818472 - H -4.3794165 10.0585594 -4.6655612 - H -5.6535182 10.0744705 -5.6868849 - O -3.5061288 8.8938408 2.0847447 - H -3.2866402 7.9304953 2.2389865 - H -3.9480090 9.2696142 2.8993227 - O 2.7793756 10.9986916 -1.3050275 - H 3.3114128 10.5182304 -0.6078227 - H 3.1046073 11.9412022 -1.3818203 - O -4.0865636 11.1746607 -3.1384490 - H -4.8221807 11.2959433 -2.4719965 - H -3.2178853 11.0543518 -2.6579030 - O -0.7759274 12.7293386 -2.4591238 - H -1.0481224 11.7740908 -2.5749307 - H -1.3633324 13.3135719 -3.0191481 - O 3.9588163 13.7845688 -1.8904058 - H 3.0232153 14.1036015 -2.0416343 - H 4.1363449 13.7259970 -0.9080343 - O -0.2833094 7.3106070 -1.6657813 - H -0.3416132 6.4751225 -1.1193681 - H -0.0631971 7.0751295 -2.6124077 - O 0.5452667 -0.3260423 9.7340422 - H 1.0216732 0.3503118 9.1722755 - H 0.3297549 -1.1288455 9.1781082 - O 3.3386919 -2.6194429 9.1903267 - H 4.2550735 -2.9181702 9.4567986 - H 3.2934303 -2.5299318 8.1953697 - O 2.2071524 -1.6357466 11.7030058 - H 2.4165771 -1.9562308 10.7791920 - H 2.1490760 -2.4187474 12.3223095 - O 1.9597735 2.8916209 12.5439653 - H 2.5586348 3.1396165 11.7824774 - H 2.2371807 2.0036089 12.9106817 - O -0.1841888 4.5323505 9.5891285 - H -0.6129253 4.1373515 8.7766256 - H 0.0434898 3.8027275 10.2339640 - O -1.6441346 0.1063547 7.4038653 - H -1.2739372 -0.6276242 7.9732766 - H -1.2048746 0.0853202 6.5057511 - O 1.7445489 0.0300564 6.3376632 - H 2.0130303 -0.9211178 6.4899330 - H 2.1461165 0.6076388 7.0483971 - O 2.8142173 -3.8328180 13.3768492 - H 3.5137391 -3.9851115 14.0750446 - H 2.0259912 -4.4199867 13.5610590 - O -0.6570415 -0.7039469 12.2993460 - H -1.5930719 -0.3531801 12.2708797 - H -0.2616168 -0.6735763 11.3813496 - O -0.3004059 -3.7946129 12.0667982 - H -0.5079198 -2.8181062 12.1248798 - H -0.2767875 -4.0738626 11.1068697 - O -4.3408980 2.9127693 14.3622379 - H -3.4318342 2.7868502 13.9650621 - H -4.4499173 2.3012078 15.1458874 - O 4.7126236 -4.3078232 11.3602505 - H 5.4878426 -4.2351527 11.9877510 - H 3.8742359 -4.0372791 11.8334446 - O -2.1652689 4.7511206 5.2513599 - H -3.0460997 4.5051541 5.6558824 - H -1.9889263 4.1692009 4.4574618 - O 2.9041348 -2.7699120 6.5329180 - H 3.6827643 -3.2463622 6.1245899 - H 2.1784940 -3.4280844 6.7335548 - O 3.9198978 2.9788985 10.6756077 - H 4.3546219 2.0786192 10.6982527 - H 4.5107994 3.6459136 11.1293993 - O -5.3532548 -4.7073016 5.4462047 - H -5.5490012 -4.9908967 6.3849583 - H -5.1693845 -5.5146761 4.8855457 - O -0.5535475 0.4399378 4.9725299 - H 0.3018571 0.4281786 5.4903574 - H -0.4797358 -0.1817439 4.1927452 - O 0.5727751 4.4439344 13.9782896 - H 0.8460187 3.5791492 13.5569992 - H 0.1624043 5.0371451 13.2856874 - O 2.3442979 0.5949942 13.5841322 - H 2.1563275 -0.1300955 12.9216270 - H 1.9710603 0.3372025 14.4753323 - O -0.2622731 -2.8701954 5.5872231 - H -0.6913587 -3.7660389 5.4716778 - H 0.0014073 -2.5090251 4.6927795 - O -5.6632404 0.2374333 10.6032495 - H -6.3637810 -0.3927068 10.9381628 - H -4.7622814 -0.0753395 10.9039927 - O -2.9242394 -3.3997424 12.8252525 - H -1.9722326 -3.7055576 12.8379345 - H -3.2092657 -3.1585443 13.7529297 - O -2.0302980 2.5365939 13.4214668 - H -1.5756495 1.8383847 13.9744577 - H -1.8220474 2.3844121 12.4553022 - O 1.3213593 4.5611110 7.0703359 - H 0.7601234 3.7807238 7.3460369 - H 1.0053859 4.9028096 6.1852350 - O -0.1841894 2.1366735 10.9267702 - H 0.6093670 2.3597240 11.4929123 - H -0.0072237 1.2911261 10.4230509 - O -4.6945047 -0.0537037 4.2831526 - H -4.3794165 0.1935600 5.1994386 - H -5.6535182 0.2094709 4.1781149 - O -3.5061288 -0.9711588 11.9497442 - H -3.2866402 -1.9345045 12.1039867 - H -3.9480090 -0.5953859 12.7643223 - O 2.7793756 1.1336914 8.5599728 - H 3.3114128 0.6532306 9.2571774 - H 3.1046073 2.0762029 8.4831791 - O -4.0865636 1.3096608 6.7265511 - H -4.8221807 1.4309431 7.3930035 - H -3.2178853 1.1893522 7.2070971 - O -0.7759274 2.8643389 7.4058762 - H -1.0481224 1.9090906 7.2900691 - H -1.3633324 3.4485724 6.8458519 - O 3.9588163 3.9195695 7.9745941 - H 3.0232153 4.2386012 7.8233652 - H 4.1363449 3.8609974 8.9569654 - O -0.2833094 -2.5543928 8.1992188 - H -0.3416132 -3.3898771 8.7456322 - H -0.0631971 -2.7898705 7.2525921 - O 10.4102669 9.5389576 -0.1309573 - H 10.8866730 10.2153111 -0.6927247 - H 10.1947546 8.7361546 -0.6868913 - O 13.2036915 7.2455568 -0.6746731 - H 14.1200733 6.9468298 -0.4082008 - H 13.1584301 7.3350677 -1.6696303 - O 12.0721521 8.2292528 1.8380059 - H 12.2815771 7.9087691 0.9141922 - H 12.0140762 7.4462523 2.4573100 - O 11.8247738 12.7566204 2.6789658 - H 12.4236345 13.0046158 1.9174778 - H 12.1021805 11.8686085 3.0456822 - O 9.6808109 14.3973503 -0.2758712 - H 9.2520742 14.0023518 -1.0883744 - H 9.9084892 13.6677275 0.3689646 - O 8.2208652 9.9713545 -2.4611344 - H 8.5910625 9.2373753 -1.8917230 - H 8.6601248 9.9503202 -3.3592486 - O 11.6095486 9.8950558 -3.5273366 - H 11.8780298 8.9438820 -3.3750668 - H 12.0111160 10.4726381 -2.8166027 - O 12.6792173 6.0321817 3.5118492 - H 13.3787384 5.8798885 4.2100444 - H 11.8909912 5.4450130 3.6960592 - O 9.2079582 9.1610527 2.4343464 - H 8.2719278 9.5118198 2.4058805 - H 9.6033831 9.1914234 1.5163500 - O 9.5645943 6.0703869 2.2017982 - H 9.3570795 7.0468936 2.2598798 - H 9.5882120 5.7911372 1.2418698 - O 5.5241017 12.7777691 4.4972377 - H 6.4331656 12.6518497 4.1000624 - H 5.4150825 12.1662073 5.2808881 - O 14.5776234 5.5571766 1.4952512 - H 15.3528423 5.6298470 2.1227508 - H 13.7392359 5.8277206 1.9684451 - O 7.6997309 14.6161203 -4.6136398 - H 6.8189001 14.3701534 -4.2091174 - H 7.8760734 14.0342007 -5.4075379 - O 12.7691345 7.0950880 -3.3320818 - H 13.5477638 6.6186376 -3.7404099 - H 12.0434933 6.4369154 -3.1314447 - O 13.7848978 12.8438988 0.8106084 - H 14.2196217 11.9436188 0.8332528 - H 14.3757992 13.5109138 1.2643998 - O 4.5117450 5.1576982 -4.4187951 - H 4.3159986 4.8741031 -3.4800417 - H 4.6956153 4.3503237 -4.9794540 - O 9.3114519 10.3049374 -4.8924699 - H 10.1668568 10.2931786 -4.3746424 - H 9.3852644 9.6832561 -5.6722546 - O 10.4377747 14.3089342 4.1132898 - H 10.7110186 13.4441490 3.6919999 - H 10.0274038 14.9021454 3.4206879 - O 12.2092972 10.4599943 3.7191322 - H 12.0213270 9.7349043 3.0566273 - H 11.8360596 10.2022018 4.6103325 - O 9.6027269 6.9948044 -4.2777767 - H 9.1736412 6.0989609 -4.3933220 - H 9.8664074 7.3559747 -5.1722202 - O 4.2017593 10.1024332 0.7382495 - H 3.5012188 9.4722929 1.0731629 - H 5.1027184 9.7896605 1.0389931 - O 6.9407606 6.4652576 2.9602532 - H 7.8927670 6.1594419 2.9729347 - H 6.6557341 6.7064552 3.8879302 - O 7.8347015 12.4015942 3.5564666 - H 8.2893505 11.7033844 4.1094580 - H 8.0429525 12.2494116 2.5903025 - O 11.1863594 14.4261112 -2.7946639 - H 10.6251230 13.6457233 -2.5189631 - H 10.8703861 14.7678089 -3.6797647 - O 9.6808100 12.0016727 1.0617703 - H 10.4743671 12.2247238 1.6279130 - H 9.8577757 11.1561260 0.5580508 - O 5.1704950 9.8112965 -5.5818472 - H 5.4855833 10.0585594 -4.6655612 - H 4.2114816 10.0744705 -5.6868849 - O 6.3588710 8.8938408 2.0847447 - H 6.5783596 7.9304953 2.2389865 - H 5.9169908 9.2696142 2.8993227 - O 12.6443748 10.9986916 -1.3050275 - H 13.1764126 10.5182304 -0.6078227 - H 12.9696074 11.9412022 -1.3818203 - O 5.7784362 11.1746607 -3.1384490 - H 5.0428190 11.2959433 -2.4719965 - H 6.6471148 11.0543518 -2.6579030 - O 9.0890722 12.7293386 -2.4591238 - H 8.8168774 11.7740908 -2.5749307 - H 8.5016670 13.3135719 -3.0191481 - O 13.8238163 13.7845688 -1.8904058 - H 12.8882151 14.1036015 -2.0416343 - H 14.0013447 13.7259970 -0.9080343 - O 9.5816908 7.3106070 -1.6657813 - H 9.5233870 6.4751225 -1.1193681 - H 9.8018026 7.0751295 -2.6124077 - O 0.5452667 9.5389576 9.7340422 - H 1.0216732 10.2153111 9.1722755 - H 0.3297549 8.7361546 9.1781082 - O 3.3386919 7.2455568 9.1903267 - H 4.2550735 6.9468298 9.4567986 - H 3.2934303 7.3350677 8.1953697 - O 2.2071524 8.2292528 11.7030058 - H 2.4165771 7.9087691 10.7791920 - H 2.1490760 7.4462523 12.3223095 - O 1.9597735 12.7566204 12.5439653 - H 2.5586348 13.0046158 11.7824774 - H 2.2371807 11.8686085 12.9106817 - O -0.1841888 14.3973503 9.5891285 - H -0.6129253 14.0023518 8.7766256 - H 0.0434898 13.6677275 10.2339640 - O -1.6441346 9.9713545 7.4038653 - H -1.2739372 9.2373753 7.9732766 - H -1.2048746 9.9503202 6.5057511 - O 1.7445489 9.8950558 6.3376632 - H 2.0130303 8.9438820 6.4899330 - H 2.1461165 10.4726381 7.0483971 - O 2.8142173 6.0321817 13.3768492 - H 3.5137391 5.8798885 14.0750446 - H 2.0259912 5.4450130 13.5610590 - O -0.6570415 9.1610527 12.2993460 - H -1.5930719 9.5118198 12.2708797 - H -0.2616168 9.1914234 11.3813496 - O -0.3004059 6.0703869 12.0667982 - H -0.5079198 7.0468936 12.1248798 - H -0.2767875 5.7911372 11.1068697 - O -4.3408980 12.7777691 14.3622379 - H -3.4318342 12.6518497 13.9650621 - H -4.4499173 12.1662073 15.1458874 - O 4.7126236 5.5571766 11.3602505 - H 5.4878426 5.6298470 11.9877510 - H 3.8742359 5.8277206 11.8334446 - O -2.1652689 14.6161203 5.2513599 - H -3.0460997 14.3701534 5.6558824 - H -1.9889263 14.0342007 4.4574618 - O 2.9041348 7.0950880 6.5329180 - H 3.6827643 6.6186376 6.1245899 - H 2.1784940 6.4369154 6.7335548 - O 3.9198978 12.8438988 10.6756077 - H 4.3546219 11.9436188 10.6982527 - H 4.5107994 13.5109138 11.1293993 - O -5.3532548 5.1576982 5.4462047 - H -5.5490012 4.8741031 6.3849583 - H -5.1693845 4.3503237 4.8855457 - O -0.5535475 10.3049374 4.9725299 - H 0.3018571 10.2931786 5.4903574 - H -0.4797358 9.6832561 4.1927452 - O 0.5727751 14.3089342 13.9782896 - H 0.8460187 13.4441490 13.5569992 - H 0.1624043 14.9021454 13.2856874 - O 2.3442979 10.4599943 13.5841322 - H 2.1563275 9.7349043 12.9216270 - H 1.9710603 10.2022018 14.4753323 - O -0.2622731 6.9948044 5.5872231 - H -0.6913587 6.0989609 5.4716778 - H 0.0014073 7.3559747 4.6927795 - O -5.6632404 10.1024332 10.6032495 - H -6.3637810 9.4722929 10.9381628 - H -4.7622814 9.7896605 10.9039927 - O -2.9242394 6.4652576 12.8252525 - H -1.9722326 6.1594419 12.8379345 - H -3.2092657 6.7064552 13.7529297 - O -2.0302980 12.4015942 13.4214668 - H -1.5756495 11.7033844 13.9744577 - H -1.8220474 12.2494116 12.4553022 - O 1.3213593 14.4261112 7.0703359 - H 0.7601234 13.6457233 7.3460369 - H 1.0053859 14.7678089 6.1852350 - O -0.1841894 12.0016727 10.9267702 - H 0.6093670 12.2247238 11.4929123 - H -0.0072237 11.1561260 10.4230509 - O -4.6945047 9.8112965 4.2831526 - H -4.3794165 10.0585594 5.1994386 - H -5.6535182 10.0744705 4.1781149 - O -3.5061288 8.8938408 11.9497442 - H -3.2866402 7.9304953 12.1039867 - H -3.9480090 9.2696142 12.7643223 - O 2.7793756 10.9986916 8.5599728 - H 3.3114128 10.5182304 9.2571774 - H 3.1046073 11.9412022 8.4831791 - O -4.0865636 11.1746607 6.7265511 - H -4.8221807 11.2959433 7.3930035 - H -3.2178853 11.0543518 7.2070971 - O -0.7759274 12.7293386 7.4058762 - H -1.0481224 11.7740908 7.2900691 - H -1.3633324 13.3135719 6.8458519 - O 3.9588163 13.7845688 7.9745941 - H 3.0232153 14.1036015 7.8233652 - H 4.1363449 13.7259970 8.9569654 - O -0.2833094 7.3106070 8.1992188 - H -0.3416132 6.4751225 8.7456322 - H -0.0631971 7.0751295 7.2525921 - O 10.4102669 -0.3260423 9.7340422 - H 10.8866730 0.3503118 9.1722755 - H 10.1947546 -1.1288455 9.1781082 - O 13.2036915 -2.6194429 9.1903267 - H 14.1200733 -2.9181702 9.4567986 - H 13.1584301 -2.5299318 8.1953697 - O 12.0721521 -1.6357466 11.7030058 - H 12.2815771 -1.9562308 10.7791920 - H 12.0140762 -2.4187474 12.3223095 - O 11.8247738 2.8916209 12.5439653 - H 12.4236345 3.1396165 11.7824774 - H 12.1021805 2.0036089 12.9106817 - O 9.6808109 4.5323505 9.5891285 - H 9.2520742 4.1373515 8.7766256 - H 9.9084892 3.8027275 10.2339640 - O 8.2208652 0.1063547 7.4038653 - H 8.5910625 -0.6276242 7.9732766 - H 8.6601248 0.0853202 6.5057511 - O 11.6095486 0.0300564 6.3376632 - H 11.8780298 -0.9211178 6.4899330 - H 12.0111160 0.6076388 7.0483971 - O 12.6792173 -3.8328180 13.3768492 - H 13.3787384 -3.9851115 14.0750446 - H 11.8909912 -4.4199867 13.5610590 - O 9.2079582 -0.7039469 12.2993460 - H 8.2719278 -0.3531801 12.2708797 - H 9.6033831 -0.6735763 11.3813496 - O 9.5645943 -3.7946129 12.0667982 - H 9.3570795 -2.8181062 12.1248798 - H 9.5882120 -4.0738626 11.1068697 - O 5.5241017 2.9127693 14.3622379 - H 6.4331656 2.7868502 13.9650621 - H 5.4150825 2.3012078 15.1458874 - O 14.5776234 -4.3078232 11.3602505 - H 15.3528423 -4.2351527 11.9877510 - H 13.7392359 -4.0372791 11.8334446 - O 7.6997309 4.7511206 5.2513599 - H 6.8189001 4.5051541 5.6558824 - H 7.8760734 4.1692009 4.4574618 - O 12.7691345 -2.7699120 6.5329180 - H 13.5477638 -3.2463622 6.1245899 - H 12.0434933 -3.4280844 6.7335548 - O 13.7848978 2.9788985 10.6756077 - H 14.2196217 2.0786192 10.6982527 - H 14.3757992 3.6459136 11.1293993 - O 4.5117450 -4.7073016 5.4462047 - H 4.3159986 -4.9908967 6.3849583 - H 4.6956153 -5.5146761 4.8855457 - O 9.3114519 0.4399378 4.9725299 - H 10.1668568 0.4281786 5.4903574 - H 9.3852644 -0.1817439 4.1927452 - O 10.4377747 4.4439344 13.9782896 - H 10.7110186 3.5791492 13.5569992 - H 10.0274038 5.0371451 13.2856874 - O 12.2092972 0.5949942 13.5841322 - H 12.0213270 -0.1300955 12.9216270 - H 11.8360596 0.3372025 14.4753323 - O 9.6027269 -2.8701954 5.5872231 - H 9.1736412 -3.7660389 5.4716778 - H 9.8664074 -2.5090251 4.6927795 - O 4.2017593 0.2374333 10.6032495 - H 3.5012188 -0.3927068 10.9381628 - H 5.1027184 -0.0753395 10.9039927 - O 6.9407606 -3.3997424 12.8252525 - H 7.8927670 -3.7055576 12.8379345 - H 6.6557341 -3.1585443 13.7529297 - O 7.8347015 2.5365939 13.4214668 - H 8.2893505 1.8383847 13.9744577 - H 8.0429525 2.3844121 12.4553022 - O 11.1863594 4.5611110 7.0703359 - H 10.6251230 3.7807238 7.3460369 - H 10.8703861 4.9028096 6.1852350 - O 9.6808100 2.1366735 10.9267702 - H 10.4743671 2.3597240 11.4929123 - H 9.8577757 1.2911261 10.4230509 - O 5.1704950 -0.0537037 4.2831526 - H 5.4855833 0.1935600 5.1994386 - H 4.2114816 0.2094709 4.1781149 - O 6.3588710 -0.9711588 11.9497442 - H 6.5783596 -1.9345045 12.1039867 - H 5.9169908 -0.5953859 12.7643223 - O 12.6443748 1.1336914 8.5599728 - H 13.1764126 0.6532306 9.2571774 - H 12.9696074 2.0762029 8.4831791 - O 5.7784362 1.3096608 6.7265511 - H 5.0428190 1.4309431 7.3930035 - H 6.6471148 1.1893522 7.2070971 - O 9.0890722 2.8643389 7.4058762 - H 8.8168774 1.9090906 7.2900691 - H 8.5016670 3.4485724 6.8458519 - O 13.8238163 3.9195695 7.9745941 - H 12.8882151 4.2386012 7.8233652 - H 14.0013447 3.8609974 8.9569654 - O 9.5816908 -2.5543928 8.1992188 - H 9.5233870 -3.3898771 8.7456322 - H 9.8018026 -2.7898705 7.2525921 - O 10.4102669 9.5389576 9.7340422 - H 10.8866730 10.2153111 9.1722755 - H 10.1947546 8.7361546 9.1781082 - O 13.2036915 7.2455568 9.1903267 - H 14.1200733 6.9468298 9.4567986 - H 13.1584301 7.3350677 8.1953697 - O 12.0721521 8.2292528 11.7030058 - H 12.2815771 7.9087691 10.7791920 - H 12.0140762 7.4462523 12.3223095 - O 11.8247738 12.7566204 12.5439653 - H 12.4236345 13.0046158 11.7824774 - H 12.1021805 11.8686085 12.9106817 - O 9.6808109 14.3973503 9.5891285 - H 9.2520742 14.0023518 8.7766256 - H 9.9084892 13.6677275 10.2339640 - O 8.2208652 9.9713545 7.4038653 - H 8.5910625 9.2373753 7.9732766 - H 8.6601248 9.9503202 6.5057511 - O 11.6095486 9.8950558 6.3376632 - H 11.8780298 8.9438820 6.4899330 - H 12.0111160 10.4726381 7.0483971 - O 12.6792173 6.0321817 13.3768492 - H 13.3787384 5.8798885 14.0750446 - H 11.8909912 5.4450130 13.5610590 - O 9.2079582 9.1610527 12.2993460 - H 8.2719278 9.5118198 12.2708797 - H 9.6033831 9.1914234 11.3813496 - O 9.5645943 6.0703869 12.0667982 - H 9.3570795 7.0468936 12.1248798 - H 9.5882120 5.7911372 11.1068697 - O 5.5241017 12.7777691 14.3622379 - H 6.4331656 12.6518497 13.9650621 - H 5.4150825 12.1662073 15.1458874 - O 14.5776234 5.5571766 11.3602505 - H 15.3528423 5.6298470 11.9877510 - H 13.7392359 5.8277206 11.8334446 - O 7.6997309 14.6161203 5.2513599 - H 6.8189001 14.3701534 5.6558824 - H 7.8760734 14.0342007 4.4574618 - O 12.7691345 7.0950880 6.5329180 - H 13.5477638 6.6186376 6.1245899 - H 12.0434933 6.4369154 6.7335548 - O 13.7848978 12.8438988 10.6756077 - H 14.2196217 11.9436188 10.6982527 - H 14.3757992 13.5109138 11.1293993 - O 9.3114519 10.3049374 4.9725299 - H 10.1668568 10.2931786 5.4903574 - H 9.3852644 9.6832561 4.1927452 - O 10.4377747 14.3089342 13.9782896 - H 10.7110186 13.4441490 13.5569992 - H 10.0274038 14.9021454 13.2856874 - O 12.2092972 10.4599943 13.5841322 - H 12.0213270 9.7349043 12.9216270 - H 11.8360596 10.2022018 14.4753323 - O 9.6027269 6.9948044 5.5872231 - H 9.1736412 6.0989609 5.4716778 - H 9.8664074 7.3559747 4.6927795 - O 4.2017593 10.1024332 10.6032495 - H 3.5012188 9.4722929 10.9381628 - H 5.1027184 9.7896605 10.9039927 - O 6.9407606 6.4652576 12.8252525 - H 7.8927670 6.1594419 12.8379345 - H 6.6557341 6.7064552 13.7529297 - O 7.8347015 12.4015942 13.4214668 - H 8.2893505 11.7033844 13.9744577 - H 8.0429525 12.2494116 12.4553022 - O 11.1863594 14.4261112 7.0703359 - H 10.6251230 13.6457233 7.3460369 - H 10.8703861 14.7678089 6.1852350 - O 9.6808100 12.0016727 10.9267702 - H 10.4743671 12.2247238 11.4929123 - H 9.8577757 11.1561260 10.4230509 - O 5.1704950 9.8112965 4.2831526 - H 5.4855833 10.0585594 5.1994386 - H 4.2114816 10.0744705 4.1781149 - O 6.3588710 8.8938408 11.9497442 - H 6.5783596 7.9304953 12.1039867 - H 5.9169908 9.2696142 12.7643223 - O 12.6443748 10.9986916 8.5599728 - H 13.1764126 10.5182304 9.2571774 - H 12.9696074 11.9412022 8.4831791 - O 5.7784362 11.1746607 6.7265511 - H 5.0428190 11.2959433 7.3930035 - H 6.6471148 11.0543518 7.2070971 - O 9.0890722 12.7293386 7.4058762 - H 8.8168774 11.7740908 7.2900691 - H 8.5016670 13.3135719 6.8458519 - O 13.8238163 13.7845688 7.9745941 - H 12.8882151 14.1036015 7.8233652 - H 14.0013447 13.7259970 8.9569654 - F2 4.6117450 5.3576982 5.5462047 - F3 9.4316908 7.1106070 8.0992188 - &END COORD &END SUBSYS - &END FORCE_EVAL - &FORCE_EVAL +&END FORCE_EVAL + +&FORCE_EVAL METHOD FIST &MM &FORCEFIELD @@ -1697,7 +1750,7 @@ ATOM H CHARGE 0.4238 &END CHARGE - &CHARGE + &CHARGE ATOM F2 CHARGE 3.0000 &END CHARGE @@ -1707,903 +1760,855 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES - &LENNARD-JONES - atoms F3 O + &LENNARD-JONES + ATOMS F3 O EPSILON 35.651 + RCUT 11.4 SIGMA 2.6366 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms F3 F3 + ATOMS F3 F3 EPSILON 16.254 - SIGMA 2.2 RCUT 11.4 + SIGMA 2.2 &END LENNARD-JONES &LENNARD-JONES - atoms F2 F3 + ATOMS F2 F3 EPSILON 16.254 - SIGMA 2.2 RCUT 11.4 + SIGMA 2.2 &END LENNARD-JONES &LENNARD-JONES - atoms F3 H + ATOMS F3 H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &LENNARD-JONES - atoms F2 O + ATOMS F2 O EPSILON 35.651 + RCUT 11.4 SIGMA 2.6366 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms F2 F2 + ATOMS F2 F2 EPSILON 16.254 - SIGMA 2.2 RCUT 11.4 + SIGMA 2.2 &END LENNARD-JONES &LENNARD-JONES - atoms F2 H + ATOMS F2 H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD &END POISSON &END MM &SUBSYS + &CELL + ABC 19.7299995 19.7299995 19.7299995 + &END CELL + &COORD + O 0.5452667 -0.3260423 -0.1309573 + H 1.0216732 0.3503118 -0.6927247 + H 0.3297549 -1.1288455 -0.6868913 + O 3.3386919 -2.6194429 -0.6746731 + H 4.2550735 -2.9181702 -0.4082008 + H 3.2934303 -2.5299318 -1.6696303 + O 2.2071524 -1.6357466 1.8380059 + H 2.4165771 -1.9562308 0.9141922 + H 2.1490760 -2.4187474 2.4573100 + O 1.9597735 2.8916209 2.6789658 + H 2.5586348 3.1396165 1.9174778 + H 2.2371807 2.0036089 3.0456822 + O -0.1841888 4.5323505 -0.2758712 + H -0.6129253 4.1373515 -1.0883744 + H 0.0434898 3.8027275 0.3689646 + O -1.6441346 0.1063547 -2.4611344 + H -1.2739372 -0.6276242 -1.8917230 + H -1.2048746 0.0853202 -3.3592486 + O 1.7445489 0.0300564 -3.5273366 + H 2.0130303 -0.9211178 -3.3750668 + H 2.1461165 0.6076388 -2.8166027 + O 2.8142173 -3.8328180 3.5118492 + H 3.5137391 -3.9851115 4.2100444 + H 2.0259912 -4.4199867 3.6960592 + O -0.6570415 -0.7039469 2.4343464 + H -1.5930719 -0.3531801 2.4058805 + H -0.2616168 -0.6735763 1.5163500 + O 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2.0762029 -1.3818203 + O -4.0865636 1.3096608 -3.1384490 + H -4.8221807 1.4309431 -2.4719965 + H -3.2178853 1.1893522 -2.6579030 + O -0.7759274 2.8643389 -2.4591238 + H -1.0481224 1.9090906 -2.5749307 + H -1.3633324 3.4485724 -3.0191481 + O 3.9588163 3.9195695 -1.8904058 + H 3.0232153 4.2386012 -2.0416343 + H 4.1363449 3.8609974 -0.9080343 + O -0.2833094 -2.5543928 -1.6657813 + H -0.3416132 -3.3898771 -1.1193681 + H -0.0631971 -2.7898705 -2.6124077 + O 10.4102669 -0.3260423 -0.1309573 + H 10.8866730 0.3503118 -0.6927247 + H 10.1947546 -1.1288455 -0.6868913 + O 13.2036915 -2.6194429 -0.6746731 + H 14.1200733 -2.9181702 -0.4082008 + H 13.1584301 -2.5299318 -1.6696303 + O 12.0721521 -1.6357466 1.8380059 + H 12.2815771 -1.9562308 0.9141922 + H 12.0140762 -2.4187474 2.4573100 + O 11.8247738 2.8916209 2.6789658 + H 12.4236345 3.1396165 1.9174778 + H 12.1021805 2.0036089 3.0456822 + O 9.6808109 4.5323505 -0.2758712 + H 9.2520742 4.1373515 -1.0883744 + H 9.9084892 3.8027275 0.3689646 + O 8.2208652 0.1063547 -2.4611344 + H 8.5910625 -0.6276242 -1.8917230 + H 8.6601248 0.0853202 -3.3592486 + O 11.6095486 0.0300564 -3.5273366 + H 11.8780298 -0.9211178 -3.3750668 + H 12.0111160 0.6076388 -2.8166027 + O 12.6792173 -3.8328180 3.5118492 + H 13.3787384 -3.9851115 4.2100444 + H 11.8909912 -4.4199867 3.6960592 + O 9.2079582 -0.7039469 2.4343464 + H 8.2719278 -0.3531801 2.4058805 + H 9.6033831 -0.6735763 1.5163500 + O 9.5645943 -3.7946129 2.2017982 + H 9.3570795 -2.8181062 2.2598798 + H 9.5882120 -4.0738626 1.2418698 + O 5.5241017 2.9127693 4.4972377 + H 6.4331656 2.7868502 4.1000624 + H 5.4150825 2.3012078 5.2808881 + O 14.5776234 -4.3078232 1.4952512 + H 15.3528423 -4.2351527 2.1227508 + H 13.7392359 -4.0372791 1.9684451 + O 7.6997309 4.7511206 -4.6136398 + H 6.8189001 4.5051541 -4.2091174 + H 7.8760734 4.1692009 -5.4075379 + O 12.7691345 -2.7699120 -3.3320818 + H 13.5477638 -3.2463622 -3.7404099 + H 12.0434933 -3.4280844 -3.1314447 + O 13.7848978 2.9788985 0.8106084 + H 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-3.3592486 - O 1.7445489 9.8950558 -3.5273366 - H 2.0130303 8.9438820 -3.3750668 - H 2.1461165 10.4726381 -2.8166027 - O 2.8142173 6.0321817 3.5118492 - H 3.5137391 5.8798885 4.2100444 - H 2.0259912 5.4450130 3.6960592 - O -0.6570415 9.1610527 2.4343464 - H -1.5930719 9.5118198 2.4058805 - H -0.2616168 9.1914234 1.5163500 - O -0.3004059 6.0703869 2.2017982 - H -0.5079198 7.0468936 2.2598798 - H -0.2767875 5.7911372 1.2418698 - O -4.3408980 12.7777691 4.4972377 - H -3.4318342 12.6518497 4.1000624 - H -4.4499173 12.1662073 5.2808881 - O 4.7126236 5.5571766 1.4952512 - H 5.4878426 5.6298470 2.1227508 - H 3.8742359 5.8277206 1.9684451 - O -2.1652689 14.6161203 -4.6136398 - H -3.0460997 14.3701534 -4.2091174 - H -1.9889263 14.0342007 -5.4075379 - O 2.9041348 7.0950880 -3.3320818 - H 3.6827643 6.6186376 -3.7404099 - H 2.1784940 6.4369154 -3.1314447 - O 3.9198978 12.8438988 0.8106084 - H 4.3546219 11.9436188 0.8332528 - H 4.5107994 13.5109138 1.2643998 - O -5.3532548 5.1576982 -4.4187951 - H -5.5490012 4.8741031 -3.4800417 - H -5.1693845 4.3503237 -4.9794540 - O -0.5535475 10.3049374 -4.8924699 - H 0.3018571 10.2931786 -4.3746424 - H -0.4797358 9.6832561 -5.6722546 - O 0.5727751 14.3089342 4.1132898 - H 0.8460187 13.4441490 3.6919999 - H 0.1624043 14.9021454 3.4206879 - O 2.3442979 10.4599943 3.7191322 - H 2.1563275 9.7349043 3.0566273 - H 1.9710603 10.2022018 4.6103325 - O -0.2622731 6.9948044 -4.2777767 - H -0.6913587 6.0989609 -4.3933220 - H 0.0014073 7.3559747 -5.1722202 - O -5.6632404 10.1024332 0.7382495 - H -6.3637810 9.4722929 1.0731629 - H -4.7622814 9.7896605 1.0389931 - O -2.9242394 6.4652576 2.9602532 - H -1.9722326 6.1594419 2.9729347 - H -3.2092657 6.7064552 3.8879302 - O -2.0302980 12.4015942 3.5564666 - H -1.5756495 11.7033844 4.1094580 - H -1.8220474 12.2494116 2.5903025 - O 1.3213593 14.4261112 -2.7946639 - H 0.7601234 13.6457233 -2.5189631 - H 1.0053859 14.7678089 -3.6797647 - O -0.1841894 12.0016727 1.0617703 - H 0.6093670 12.2247238 1.6279130 - H -0.0072237 11.1561260 0.5580508 - O -4.6945047 9.8112965 -5.5818472 - H -4.3794165 10.0585594 -4.6655612 - H -5.6535182 10.0744705 -5.6868849 - O -3.5061288 8.8938408 2.0847447 - H -3.2866402 7.9304953 2.2389865 - H -3.9480090 9.2696142 2.8993227 - O 2.7793756 10.9986916 -1.3050275 - H 3.3114128 10.5182304 -0.6078227 - H 3.1046073 11.9412022 -1.3818203 - O -4.0865636 11.1746607 -3.1384490 - H -4.8221807 11.2959433 -2.4719965 - H -3.2178853 11.0543518 -2.6579030 - O -0.7759274 12.7293386 -2.4591238 - H -1.0481224 11.7740908 -2.5749307 - H -1.3633324 13.3135719 -3.0191481 - O 3.9588163 13.7845688 -1.8904058 - H 3.0232153 14.1036015 -2.0416343 - H 4.1363449 13.7259970 -0.9080343 - O -0.2833094 7.3106070 -1.6657813 - H -0.3416132 6.4751225 -1.1193681 - H -0.0631971 7.0751295 -2.6124077 - O 0.5452667 -0.3260423 9.7340422 - H 1.0216732 0.3503118 9.1722755 - H 0.3297549 -1.1288455 9.1781082 - O 3.3386919 -2.6194429 9.1903267 - H 4.2550735 -2.9181702 9.4567986 - H 3.2934303 -2.5299318 8.1953697 - O 2.2071524 -1.6357466 11.7030058 - H 2.4165771 -1.9562308 10.7791920 - H 2.1490760 -2.4187474 12.3223095 - O 1.9597735 2.8916209 12.5439653 - H 2.5586348 3.1396165 11.7824774 - H 2.2371807 2.0036089 12.9106817 - O -0.1841888 4.5323505 9.5891285 - H -0.6129253 4.1373515 8.7766256 - H 0.0434898 3.8027275 10.2339640 - O -1.6441346 0.1063547 7.4038653 - H -1.2739372 -0.6276242 7.9732766 - H -1.2048746 0.0853202 6.5057511 - O 1.7445489 0.0300564 6.3376632 - H 2.0130303 -0.9211178 6.4899330 - H 2.1461165 0.6076388 7.0483971 - O 2.8142173 -3.8328180 13.3768492 - H 3.5137391 -3.9851115 14.0750446 - H 2.0259912 -4.4199867 13.5610590 - O -0.6570415 -0.7039469 12.2993460 - H -1.5930719 -0.3531801 12.2708797 - H -0.2616168 -0.6735763 11.3813496 - O -0.3004059 -3.7946129 12.0667982 - H -0.5079198 -2.8181062 12.1248798 - H -0.2767875 -4.0738626 11.1068697 - O -4.3408980 2.9127693 14.3622379 - H -3.4318342 2.7868502 13.9650621 - H -4.4499173 2.3012078 15.1458874 - O 4.7126236 -4.3078232 11.3602505 - H 5.4878426 -4.2351527 11.9877510 - H 3.8742359 -4.0372791 11.8334446 - O -2.1652689 4.7511206 5.2513599 - H -3.0460997 4.5051541 5.6558824 - H -1.9889263 4.1692009 4.4574618 - O 2.9041348 -2.7699120 6.5329180 - H 3.6827643 -3.2463622 6.1245899 - H 2.1784940 -3.4280844 6.7335548 - O 3.9198978 2.9788985 10.6756077 - H 4.3546219 2.0786192 10.6982527 - H 4.5107994 3.6459136 11.1293993 - O -5.3532548 -4.7073016 5.4462047 - H -5.5490012 -4.9908967 6.3849583 - H -5.1693845 -5.5146761 4.8855457 - O -0.5535475 0.4399378 4.9725299 - H 0.3018571 0.4281786 5.4903574 - H -0.4797358 -0.1817439 4.1927452 - O 0.5727751 4.4439344 13.9782896 - H 0.8460187 3.5791492 13.5569992 - H 0.1624043 5.0371451 13.2856874 - O 2.3442979 0.5949942 13.5841322 - H 2.1563275 -0.1300955 12.9216270 - H 1.9710603 0.3372025 14.4753323 - O -0.2622731 -2.8701954 5.5872231 - H -0.6913587 -3.7660389 5.4716778 - H 0.0014073 -2.5090251 4.6927795 - O -5.6632404 0.2374333 10.6032495 - H -6.3637810 -0.3927068 10.9381628 - H -4.7622814 -0.0753395 10.9039927 - O -2.9242394 -3.3997424 12.8252525 - H -1.9722326 -3.7055576 12.8379345 - H -3.2092657 -3.1585443 13.7529297 - O -2.0302980 2.5365939 13.4214668 - H -1.5756495 1.8383847 13.9744577 - H -1.8220474 2.3844121 12.4553022 - O 1.3213593 4.5611110 7.0703359 - H 0.7601234 3.7807238 7.3460369 - H 1.0053859 4.9028096 6.1852350 - O -0.1841894 2.1366735 10.9267702 - H 0.6093670 2.3597240 11.4929123 - H -0.0072237 1.2911261 10.4230509 - O -4.6945047 -0.0537037 4.2831526 - H -4.3794165 0.1935600 5.1994386 - H -5.6535182 0.2094709 4.1781149 - O -3.5061288 -0.9711588 11.9497442 - H -3.2866402 -1.9345045 12.1039867 - H -3.9480090 -0.5953859 12.7643223 - O 2.7793756 1.1336914 8.5599728 - H 3.3114128 0.6532306 9.2571774 - H 3.1046073 2.0762029 8.4831791 - O -4.0865636 1.3096608 6.7265511 - H -4.8221807 1.4309431 7.3930035 - H -3.2178853 1.1893522 7.2070971 - O -0.7759274 2.8643389 7.4058762 - H -1.0481224 1.9090906 7.2900691 - H -1.3633324 3.4485724 6.8458519 - O 3.9588163 3.9195695 7.9745941 - H 3.0232153 4.2386012 7.8233652 - H 4.1363449 3.8609974 8.9569654 - O -0.2833094 -2.5543928 8.1992188 - H -0.3416132 -3.3898771 8.7456322 - H -0.0631971 -2.7898705 7.2525921 - O 10.4102669 9.5389576 -0.1309573 - H 10.8866730 10.2153111 -0.6927247 - H 10.1947546 8.7361546 -0.6868913 - O 13.2036915 7.2455568 -0.6746731 - H 14.1200733 6.9468298 -0.4082008 - H 13.1584301 7.3350677 -1.6696303 - O 12.0721521 8.2292528 1.8380059 - H 12.2815771 7.9087691 0.9141922 - H 12.0140762 7.4462523 2.4573100 - O 11.8247738 12.7566204 2.6789658 - H 12.4236345 13.0046158 1.9174778 - H 12.1021805 11.8686085 3.0456822 - O 9.6808109 14.3973503 -0.2758712 - H 9.2520742 14.0023518 -1.0883744 - H 9.9084892 13.6677275 0.3689646 - O 8.2208652 9.9713545 -2.4611344 - H 8.5910625 9.2373753 -1.8917230 - H 8.6601248 9.9503202 -3.3592486 - O 11.6095486 9.8950558 -3.5273366 - H 11.8780298 8.9438820 -3.3750668 - H 12.0111160 10.4726381 -2.8166027 - O 12.6792173 6.0321817 3.5118492 - H 13.3787384 5.8798885 4.2100444 - H 11.8909912 5.4450130 3.6960592 - O 9.2079582 9.1610527 2.4343464 - H 8.2719278 9.5118198 2.4058805 - H 9.6033831 9.1914234 1.5163500 - O 9.5645943 6.0703869 2.2017982 - H 9.3570795 7.0468936 2.2598798 - H 9.5882120 5.7911372 1.2418698 - O 5.5241017 12.7777691 4.4972377 - H 6.4331656 12.6518497 4.1000624 - H 5.4150825 12.1662073 5.2808881 - O 14.5776234 5.5571766 1.4952512 - H 15.3528423 5.6298470 2.1227508 - H 13.7392359 5.8277206 1.9684451 - O 7.6997309 14.6161203 -4.6136398 - H 6.8189001 14.3701534 -4.2091174 - H 7.8760734 14.0342007 -5.4075379 - O 12.7691345 7.0950880 -3.3320818 - H 13.5477638 6.6186376 -3.7404099 - H 12.0434933 6.4369154 -3.1314447 - O 13.7848978 12.8438988 0.8106084 - H 14.2196217 11.9436188 0.8332528 - H 14.3757992 13.5109138 1.2643998 - O 4.5117450 5.1576982 -4.4187951 - H 4.3159986 4.8741031 -3.4800417 - H 4.6956153 4.3503237 -4.9794540 - O 9.3114519 10.3049374 -4.8924699 - H 10.1668568 10.2931786 -4.3746424 - H 9.3852644 9.6832561 -5.6722546 - O 10.4377747 14.3089342 4.1132898 - H 10.7110186 13.4441490 3.6919999 - H 10.0274038 14.9021454 3.4206879 - O 12.2092972 10.4599943 3.7191322 - H 12.0213270 9.7349043 3.0566273 - H 11.8360596 10.2022018 4.6103325 - O 9.6027269 6.9948044 -4.2777767 - H 9.1736412 6.0989609 -4.3933220 - H 9.8664074 7.3559747 -5.1722202 - O 4.2017593 10.1024332 0.7382495 - H 3.5012188 9.4722929 1.0731629 - H 5.1027184 9.7896605 1.0389931 - O 6.9407606 6.4652576 2.9602532 - H 7.8927670 6.1594419 2.9729347 - H 6.6557341 6.7064552 3.8879302 - O 7.8347015 12.4015942 3.5564666 - H 8.2893505 11.7033844 4.1094580 - H 8.0429525 12.2494116 2.5903025 - O 11.1863594 14.4261112 -2.7946639 - H 10.6251230 13.6457233 -2.5189631 - H 10.8703861 14.7678089 -3.6797647 - O 9.6808100 12.0016727 1.0617703 - H 10.4743671 12.2247238 1.6279130 - H 9.8577757 11.1561260 0.5580508 - O 5.1704950 9.8112965 -5.5818472 - H 5.4855833 10.0585594 -4.6655612 - H 4.2114816 10.0744705 -5.6868849 - O 6.3588710 8.8938408 2.0847447 - H 6.5783596 7.9304953 2.2389865 - H 5.9169908 9.2696142 2.8993227 - O 12.6443748 10.9986916 -1.3050275 - H 13.1764126 10.5182304 -0.6078227 - H 12.9696074 11.9412022 -1.3818203 - O 5.7784362 11.1746607 -3.1384490 - H 5.0428190 11.2959433 -2.4719965 - H 6.6471148 11.0543518 -2.6579030 - O 9.0890722 12.7293386 -2.4591238 - H 8.8168774 11.7740908 -2.5749307 - H 8.5016670 13.3135719 -3.0191481 - O 13.8238163 13.7845688 -1.8904058 - H 12.8882151 14.1036015 -2.0416343 - H 14.0013447 13.7259970 -0.9080343 - O 9.5816908 7.3106070 -1.6657813 - H 9.5233870 6.4751225 -1.1193681 - H 9.8018026 7.0751295 -2.6124077 - O 0.5452667 9.5389576 9.7340422 - H 1.0216732 10.2153111 9.1722755 - H 0.3297549 8.7361546 9.1781082 - O 3.3386919 7.2455568 9.1903267 - H 4.2550735 6.9468298 9.4567986 - H 3.2934303 7.3350677 8.1953697 - O 2.2071524 8.2292528 11.7030058 - H 2.4165771 7.9087691 10.7791920 - H 2.1490760 7.4462523 12.3223095 - O 1.9597735 12.7566204 12.5439653 - H 2.5586348 13.0046158 11.7824774 - H 2.2371807 11.8686085 12.9106817 - O -0.1841888 14.3973503 9.5891285 - H -0.6129253 14.0023518 8.7766256 - H 0.0434898 13.6677275 10.2339640 - O -1.6441346 9.9713545 7.4038653 - H -1.2739372 9.2373753 7.9732766 - H -1.2048746 9.9503202 6.5057511 - O 1.7445489 9.8950558 6.3376632 - H 2.0130303 8.9438820 6.4899330 - H 2.1461165 10.4726381 7.0483971 - O 2.8142173 6.0321817 13.3768492 - H 3.5137391 5.8798885 14.0750446 - H 2.0259912 5.4450130 13.5610590 - O -0.6570415 9.1610527 12.2993460 - H -1.5930719 9.5118198 12.2708797 - H -0.2616168 9.1914234 11.3813496 - O -0.3004059 6.0703869 12.0667982 - H -0.5079198 7.0468936 12.1248798 - H -0.2767875 5.7911372 11.1068697 - O -4.3408980 12.7777691 14.3622379 - H -3.4318342 12.6518497 13.9650621 - H -4.4499173 12.1662073 15.1458874 - O 4.7126236 5.5571766 11.3602505 - H 5.4878426 5.6298470 11.9877510 - H 3.8742359 5.8277206 11.8334446 - O -2.1652689 14.6161203 5.2513599 - H -3.0460997 14.3701534 5.6558824 - H -1.9889263 14.0342007 4.4574618 - O 2.9041348 7.0950880 6.5329180 - H 3.6827643 6.6186376 6.1245899 - H 2.1784940 6.4369154 6.7335548 - O 3.9198978 12.8438988 10.6756077 - H 4.3546219 11.9436188 10.6982527 - H 4.5107994 13.5109138 11.1293993 - O -5.3532548 5.1576982 5.4462047 - H -5.5490012 4.8741031 6.3849583 - H -5.1693845 4.3503237 4.8855457 - O -0.5535475 10.3049374 4.9725299 - H 0.3018571 10.2931786 5.4903574 - H -0.4797358 9.6832561 4.1927452 - O 0.5727751 14.3089342 13.9782896 - H 0.8460187 13.4441490 13.5569992 - H 0.1624043 14.9021454 13.2856874 - O 2.3442979 10.4599943 13.5841322 - H 2.1563275 9.7349043 12.9216270 - H 1.9710603 10.2022018 14.4753323 - O -0.2622731 6.9948044 5.5872231 - H -0.6913587 6.0989609 5.4716778 - H 0.0014073 7.3559747 4.6927795 - O -5.6632404 10.1024332 10.6032495 - H -6.3637810 9.4722929 10.9381628 - H -4.7622814 9.7896605 10.9039927 - O -2.9242394 6.4652576 12.8252525 - H -1.9722326 6.1594419 12.8379345 - H -3.2092657 6.7064552 13.7529297 - O -2.0302980 12.4015942 13.4214668 - H -1.5756495 11.7033844 13.9744577 - H -1.8220474 12.2494116 12.4553022 - O 1.3213593 14.4261112 7.0703359 - H 0.7601234 13.6457233 7.3460369 - H 1.0053859 14.7678089 6.1852350 - O -0.1841894 12.0016727 10.9267702 - H 0.6093670 12.2247238 11.4929123 - H -0.0072237 11.1561260 10.4230509 - O -4.6945047 9.8112965 4.2831526 - H -4.3794165 10.0585594 5.1994386 - H -5.6535182 10.0744705 4.1781149 - O -3.5061288 8.8938408 11.9497442 - H -3.2866402 7.9304953 12.1039867 - H -3.9480090 9.2696142 12.7643223 - O 2.7793756 10.9986916 8.5599728 - H 3.3114128 10.5182304 9.2571774 - H 3.1046073 11.9412022 8.4831791 - O -4.0865636 11.1746607 6.7265511 - H -4.8221807 11.2959433 7.3930035 - H -3.2178853 11.0543518 7.2070971 - O -0.7759274 12.7293386 7.4058762 - H -1.0481224 11.7740908 7.2900691 - H -1.3633324 13.3135719 6.8458519 - O 3.9588163 13.7845688 7.9745941 - H 3.0232153 14.1036015 7.8233652 - H 4.1363449 13.7259970 8.9569654 - O -0.2833094 7.3106070 8.1992188 - H -0.3416132 6.4751225 8.7456322 - H -0.0631971 7.0751295 7.2525921 - O 10.4102669 -0.3260423 9.7340422 - H 10.8866730 0.3503118 9.1722755 - H 10.1947546 -1.1288455 9.1781082 - O 13.2036915 -2.6194429 9.1903267 - H 14.1200733 -2.9181702 9.4567986 - H 13.1584301 -2.5299318 8.1953697 - O 12.0721521 -1.6357466 11.7030058 - H 12.2815771 -1.9562308 10.7791920 - H 12.0140762 -2.4187474 12.3223095 - O 11.8247738 2.8916209 12.5439653 - H 12.4236345 3.1396165 11.7824774 - H 12.1021805 2.0036089 12.9106817 - O 9.6808109 4.5323505 9.5891285 - H 9.2520742 4.1373515 8.7766256 - H 9.9084892 3.8027275 10.2339640 - O 8.2208652 0.1063547 7.4038653 - H 8.5910625 -0.6276242 7.9732766 - H 8.6601248 0.0853202 6.5057511 - O 11.6095486 0.0300564 6.3376632 - H 11.8780298 -0.9211178 6.4899330 - H 12.0111160 0.6076388 7.0483971 - O 12.6792173 -3.8328180 13.3768492 - H 13.3787384 -3.9851115 14.0750446 - H 11.8909912 -4.4199867 13.5610590 - O 9.2079582 -0.7039469 12.2993460 - H 8.2719278 -0.3531801 12.2708797 - H 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12.2092972 0.5949942 13.5841322 - H 12.0213270 -0.1300955 12.9216270 - H 11.8360596 0.3372025 14.4753323 - O 9.6027269 -2.8701954 5.5872231 - H 9.1736412 -3.7660389 5.4716778 - H 9.8664074 -2.5090251 4.6927795 - O 4.2017593 0.2374333 10.6032495 - H 3.5012188 -0.3927068 10.9381628 - H 5.1027184 -0.0753395 10.9039927 - O 6.9407606 -3.3997424 12.8252525 - H 7.8927670 -3.7055576 12.8379345 - H 6.6557341 -3.1585443 13.7529297 - O 7.8347015 2.5365939 13.4214668 - H 8.2893505 1.8383847 13.9744577 - H 8.0429525 2.3844121 12.4553022 - O 11.1863594 4.5611110 7.0703359 - H 10.6251230 3.7807238 7.3460369 - H 10.8703861 4.9028096 6.1852350 - O 9.6808100 2.1366735 10.9267702 - H 10.4743671 2.3597240 11.4929123 - H 9.8577757 1.2911261 10.4230509 - O 5.1704950 -0.0537037 4.2831526 - H 5.4855833 0.1935600 5.1994386 - H 4.2114816 0.2094709 4.1781149 - O 6.3588710 -0.9711588 11.9497442 - H 6.5783596 -1.9345045 12.1039867 - H 5.9169908 -0.5953859 12.7643223 - O 12.6443748 1.1336914 8.5599728 - H 13.1764126 0.6532306 9.2571774 - H 12.9696074 2.0762029 8.4831791 - O 5.7784362 1.3096608 6.7265511 - H 5.0428190 1.4309431 7.3930035 - H 6.6471148 1.1893522 7.2070971 - O 9.0890722 2.8643389 7.4058762 - H 8.8168774 1.9090906 7.2900691 - H 8.5016670 3.4485724 6.8458519 - O 13.8238163 3.9195695 7.9745941 - H 12.8882151 4.2386012 7.8233652 - H 14.0013447 3.8609974 8.9569654 - O 9.5816908 -2.5543928 8.1992188 - H 9.5233870 -3.3898771 8.7456322 - H 9.8018026 -2.7898705 7.2525921 - O 10.4102669 9.5389576 9.7340422 - H 10.8866730 10.2153111 9.1722755 - H 10.1947546 8.7361546 9.1781082 - O 13.2036915 7.2455568 9.1903267 - H 14.1200733 6.9468298 9.4567986 - H 13.1584301 7.3350677 8.1953697 - O 12.0721521 8.2292528 11.7030058 - H 12.2815771 7.9087691 10.7791920 - H 12.0140762 7.4462523 12.3223095 - O 11.8247738 12.7566204 12.5439653 - H 12.4236345 13.0046158 11.7824774 - H 12.1021805 11.8686085 12.9106817 - O 9.6808109 14.3973503 9.5891285 - H 9.2520742 14.0023518 8.7766256 - H 9.9084892 13.6677275 10.2339640 - O 8.2208652 9.9713545 7.4038653 - H 8.5910625 9.2373753 7.9732766 - H 8.6601248 9.9503202 6.5057511 - O 11.6095486 9.8950558 6.3376632 - H 11.8780298 8.9438820 6.4899330 - H 12.0111160 10.4726381 7.0483971 - O 12.6792173 6.0321817 13.3768492 - H 13.3787384 5.8798885 14.0750446 - H 11.8909912 5.4450130 13.5610590 - O 9.2079582 9.1610527 12.2993460 - H 8.2719278 9.5118198 12.2708797 - H 9.6033831 9.1914234 11.3813496 - O 9.5645943 6.0703869 12.0667982 - H 9.3570795 7.0468936 12.1248798 - H 9.5882120 5.7911372 11.1068697 - O 5.5241017 12.7777691 14.3622379 - H 6.4331656 12.6518497 13.9650621 - H 5.4150825 12.1662073 15.1458874 - O 14.5776234 5.5571766 11.3602505 - H 15.3528423 5.6298470 11.9877510 - H 13.7392359 5.8277206 11.8334446 - O 7.6997309 14.6161203 5.2513599 - H 6.8189001 14.3701534 5.6558824 - H 7.8760734 14.0342007 4.4574618 - O 12.7691345 7.0950880 6.5329180 - H 13.5477638 6.6186376 6.1245899 - H 12.0434933 6.4369154 6.7335548 - O 13.7848978 12.8438988 10.6756077 - H 14.2196217 11.9436188 10.6982527 - H 14.3757992 13.5109138 11.1293993 - O 9.3114519 10.3049374 4.9725299 - H 10.1668568 10.2931786 5.4903574 - H 9.3852644 9.6832561 4.1927452 - O 10.4377747 14.3089342 13.9782896 - H 10.7110186 13.4441490 13.5569992 - H 10.0274038 14.9021454 13.2856874 - O 12.2092972 10.4599943 13.5841322 - H 12.0213270 9.7349043 12.9216270 - H 11.8360596 10.2022018 14.4753323 - O 9.6027269 6.9948044 5.5872231 - H 9.1736412 6.0989609 5.4716778 - H 9.8664074 7.3559747 4.6927795 - O 4.2017593 10.1024332 10.6032495 - H 3.5012188 9.4722929 10.9381628 - H 5.1027184 9.7896605 10.9039927 - O 6.9407606 6.4652576 12.8252525 - H 7.8927670 6.1594419 12.8379345 - H 6.6557341 6.7064552 13.7529297 - O 7.8347015 12.4015942 13.4214668 - H 8.2893505 11.7033844 13.9744577 - H 8.0429525 12.2494116 12.4553022 - O 11.1863594 14.4261112 7.0703359 - H 10.6251230 13.6457233 7.3460369 - H 10.8703861 14.7678089 6.1852350 - O 9.6808100 12.0016727 10.9267702 - H 10.4743671 12.2247238 11.4929123 - H 9.8577757 11.1561260 10.4230509 - O 5.1704950 9.8112965 4.2831526 - H 5.4855833 10.0585594 5.1994386 - H 4.2114816 10.0744705 4.1781149 - O 6.3588710 8.8938408 11.9497442 - H 6.5783596 7.9304953 12.1039867 - H 5.9169908 9.2696142 12.7643223 - O 12.6443748 10.9986916 8.5599728 - H 13.1764126 10.5182304 9.2571774 - H 12.9696074 11.9412022 8.4831791 - O 5.7784362 11.1746607 6.7265511 - H 5.0428190 11.2959433 7.3930035 - H 6.6471148 11.0543518 7.2070971 - O 9.0890722 12.7293386 7.4058762 - H 8.8168774 11.7740908 7.2900691 - H 8.5016670 13.3135719 6.8458519 - O 13.8238163 13.7845688 7.9745941 - H 12.8882151 14.1036015 7.8233652 - H 14.0013447 13.7259970 8.9569654 - F2 4.6117450 5.3576982 5.5462047 - F3 9.4316908 7.1106070 8.0992188 - &END COORD &END SUBSYS - &END FORCE_EVAL - &GLOBAL - PROJECT H2OFe-5_75-3 - WALLTIME 170000 - RUN_TYPE MD - &END GLOBAL - &MOTION - &MD - ENSEMBLE NVE - STEPS 5 - TIMESTEP 0.5 - TEMPERATURE 200.0 - &PRINT - &ENERGY - &EACH - MD 1 - &END - &END - &END - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 100 - &END - &END - &VELOCITIES OFF - &END - &FORCES OFF - &END - &RESTART_HISTORY OFF - &END - &RESTART - &EACH - MD 30000 - &END - &END - &END - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &FIXED_ATOMS - LIST 763 764 - &END - &END CONSTRAINT - &END MOTION +&END FORCE_EVAL diff --git a/tests/Fist/regtest-12/H2OFe-5_75-4.inp b/tests/Fist/regtest-12/H2OFe-5_75-4.inp index 5a556d521a..bd22720364 100644 --- a/tests/Fist/regtest-12/H2OFe-5_75-4.inp +++ b/tests/Fist/regtest-12/H2OFe-5_75-4.inp @@ -1,798 +1,850 @@ +&GLOBAL + PROJECT H2OFe-5_75-4 + RUN_TYPE MD + WALLTIME 170000 +&END GLOBAL + +&MOTION + &CONSTRAINT + &FIXED_ATOMS + LIST 763 764 + &END FIXED_ATOMS + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 5 + TEMPERATURE 200.0 + TIMESTEP 0.5 + &PRINT + &ENERGY + &EACH + MD 1 + &END EACH + &END ENERGY + &END PRINT + &END MD + &PRINT + &FORCES OFF + &END FORCES + &RESTART + &EACH + MD 30000 + &END EACH + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY + &EACH + MD 100 + &END EACH + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 1 2 3 -&END - &FORCE_EVAL + FORCE_EVAL_ORDER 1 2 3 +&END MULTIPLE_FORCE_EVALS + +&FORCE_EVAL METHOD MIXED &MIXED MIXING_TYPE RESTRAINT &RESTRAINT - RESTRAINT_TARGET 0.0 RESTRAINT_STRENGTH 1.0 - &END - &END + RESTRAINT_TARGET 0.0 + &END RESTRAINT + &END MIXED &SUBSYS + &CELL + ABC 19.7299995 19.7299995 19.7299995 + &END CELL + &COORD + O 0.5452667 -0.3260423 -0.1309573 + H 1.0216732 0.3503118 -0.6927247 + H 0.3297549 -1.1288455 -0.6868913 + O 3.3386919 -2.6194429 -0.6746731 + H 4.2550735 -2.9181702 -0.4082008 + H 3.2934303 -2.5299318 -1.6696303 + O 2.2071524 -1.6357466 1.8380059 + H 2.4165771 -1.9562308 0.9141922 + H 2.1490760 -2.4187474 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-1.1193681 - H 9.8018026 -2.7898705 -2.6124077 - O 0.5452667 9.5389576 -0.1309573 - H 1.0216732 10.2153111 -0.6927247 - H 0.3297549 8.7361546 -0.6868913 - O 3.3386919 7.2455568 -0.6746731 - H 4.2550735 6.9468298 -0.4082008 - H 3.2934303 7.3350677 -1.6696303 - O 2.2071524 8.2292528 1.8380059 - H 2.4165771 7.9087691 0.9141922 - H 2.1490760 7.4462523 2.4573100 - O 1.9597735 12.7566204 2.6789658 - H 2.5586348 13.0046158 1.9174778 - H 2.2371807 11.8686085 3.0456822 - O -0.1841888 14.3973503 -0.2758712 - H -0.6129253 14.0023518 -1.0883744 - H 0.0434898 13.6677275 0.3689646 - O -1.6441346 9.9713545 -2.4611344 - H -1.2739372 9.2373753 -1.8917230 - H -1.2048746 9.9503202 -3.3592486 - O 1.7445489 9.8950558 -3.5273366 - H 2.0130303 8.9438820 -3.3750668 - H 2.1461165 10.4726381 -2.8166027 - O 2.8142173 6.0321817 3.5118492 - H 3.5137391 5.8798885 4.2100444 - H 2.0259912 5.4450130 3.6960592 - O -0.6570415 9.1610527 2.4343464 - H -1.5930719 9.5118198 2.4058805 - H -0.2616168 9.1914234 1.5163500 - O -0.3004059 6.0703869 2.2017982 - H -0.5079198 7.0468936 2.2598798 - H -0.2767875 5.7911372 1.2418698 - O -4.3408980 12.7777691 4.4972377 - H -3.4318342 12.6518497 4.1000624 - H -4.4499173 12.1662073 5.2808881 - O 4.7126236 5.5571766 1.4952512 - H 5.4878426 5.6298470 2.1227508 - H 3.8742359 5.8277206 1.9684451 - O -2.1652689 14.6161203 -4.6136398 - H -3.0460997 14.3701534 -4.2091174 - H -1.9889263 14.0342007 -5.4075379 - O 2.9041348 7.0950880 -3.3320818 - H 3.6827643 6.6186376 -3.7404099 - H 2.1784940 6.4369154 -3.1314447 - O 3.9198978 12.8438988 0.8106084 - H 4.3546219 11.9436188 0.8332528 - H 4.5107994 13.5109138 1.2643998 - O -5.3532548 5.1576982 -4.4187951 - H -5.5490012 4.8741031 -3.4800417 - H -5.1693845 4.3503237 -4.9794540 - O -0.5535475 10.3049374 -4.8924699 - H 0.3018571 10.2931786 -4.3746424 - H -0.4797358 9.6832561 -5.6722546 - O 0.5727751 14.3089342 4.1132898 - H 0.8460187 13.4441490 3.6919999 - H 0.1624043 14.9021454 3.4206879 - O 2.3442979 10.4599943 3.7191322 - H 2.1563275 9.7349043 3.0566273 - H 1.9710603 10.2022018 4.6103325 - O -0.2622731 6.9948044 -4.2777767 - H -0.6913587 6.0989609 -4.3933220 - H 0.0014073 7.3559747 -5.1722202 - O -5.6632404 10.1024332 0.7382495 - H -6.3637810 9.4722929 1.0731629 - H -4.7622814 9.7896605 1.0389931 - O -2.9242394 6.4652576 2.9602532 - H -1.9722326 6.1594419 2.9729347 - H -3.2092657 6.7064552 3.8879302 - O -2.0302980 12.4015942 3.5564666 - H -1.5756495 11.7033844 4.1094580 - H -1.8220474 12.2494116 2.5903025 - O 1.3213593 14.4261112 -2.7946639 - H 0.7601234 13.6457233 -2.5189631 - H 1.0053859 14.7678089 -3.6797647 - O -0.1841894 12.0016727 1.0617703 - H 0.6093670 12.2247238 1.6279130 - H -0.0072237 11.1561260 0.5580508 - O -4.6945047 9.8112965 -5.5818472 - H -4.3794165 10.0585594 -4.6655612 - H -5.6535182 10.0744705 -5.6868849 - O -3.5061288 8.8938408 2.0847447 - H -3.2866402 7.9304953 2.2389865 - H -3.9480090 9.2696142 2.8993227 - O 2.7793756 10.9986916 -1.3050275 - H 3.3114128 10.5182304 -0.6078227 - H 3.1046073 11.9412022 -1.3818203 - O -4.0865636 11.1746607 -3.1384490 - H -4.8221807 11.2959433 -2.4719965 - H -3.2178853 11.0543518 -2.6579030 - O -0.7759274 12.7293386 -2.4591238 - H -1.0481224 11.7740908 -2.5749307 - H -1.3633324 13.3135719 -3.0191481 - O 3.9588163 13.7845688 -1.8904058 - H 3.0232153 14.1036015 -2.0416343 - H 4.1363449 13.7259970 -0.9080343 - O -0.2833094 7.3106070 -1.6657813 - H -0.3416132 6.4751225 -1.1193681 - H -0.0631971 7.0751295 -2.6124077 - O 0.5452667 -0.3260423 9.7340422 - H 1.0216732 0.3503118 9.1722755 - H 0.3297549 -1.1288455 9.1781082 - O 3.3386919 -2.6194429 9.1903267 - H 4.2550735 -2.9181702 9.4567986 - H 3.2934303 -2.5299318 8.1953697 - O 2.2071524 -1.6357466 11.7030058 - H 2.4165771 -1.9562308 10.7791920 - H 2.1490760 -2.4187474 12.3223095 - O 1.9597735 2.8916209 12.5439653 - H 2.5586348 3.1396165 11.7824774 - H 2.2371807 2.0036089 12.9106817 - O -0.1841888 4.5323505 9.5891285 - H -0.6129253 4.1373515 8.7766256 - H 0.0434898 3.8027275 10.2339640 - O -1.6441346 0.1063547 7.4038653 - H -1.2739372 -0.6276242 7.9732766 - H -1.2048746 0.0853202 6.5057511 - O 1.7445489 0.0300564 6.3376632 - H 2.0130303 -0.9211178 6.4899330 - H 2.1461165 0.6076388 7.0483971 - O 2.8142173 -3.8328180 13.3768492 - H 3.5137391 -3.9851115 14.0750446 - H 2.0259912 -4.4199867 13.5610590 - O -0.6570415 -0.7039469 12.2993460 - H -1.5930719 -0.3531801 12.2708797 - H -0.2616168 -0.6735763 11.3813496 - O -0.3004059 -3.7946129 12.0667982 - H -0.5079198 -2.8181062 12.1248798 - H -0.2767875 -4.0738626 11.1068697 - O -4.3408980 2.9127693 14.3622379 - H -3.4318342 2.7868502 13.9650621 - H -4.4499173 2.3012078 15.1458874 - O 4.7126236 -4.3078232 11.3602505 - H 5.4878426 -4.2351527 11.9877510 - H 3.8742359 -4.0372791 11.8334446 - O -2.1652689 4.7511206 5.2513599 - H -3.0460997 4.5051541 5.6558824 - H -1.9889263 4.1692009 4.4574618 - O 2.9041348 -2.7699120 6.5329180 - H 3.6827643 -3.2463622 6.1245899 - H 2.1784940 -3.4280844 6.7335548 - O 3.9198978 2.9788985 10.6756077 - H 4.3546219 2.0786192 10.6982527 - H 4.5107994 3.6459136 11.1293993 - O -5.3532548 -4.7073016 5.4462047 - H -5.5490012 -4.9908967 6.3849583 - H -5.1693845 -5.5146761 4.8855457 - O -0.5535475 0.4399378 4.9725299 - H 0.3018571 0.4281786 5.4903574 - H -0.4797358 -0.1817439 4.1927452 - O 0.5727751 4.4439344 13.9782896 - H 0.8460187 3.5791492 13.5569992 - H 0.1624043 5.0371451 13.2856874 - O 2.3442979 0.5949942 13.5841322 - H 2.1563275 -0.1300955 12.9216270 - H 1.9710603 0.3372025 14.4753323 - O -0.2622731 -2.8701954 5.5872231 - H -0.6913587 -3.7660389 5.4716778 - H 0.0014073 -2.5090251 4.6927795 - O -5.6632404 0.2374333 10.6032495 - H -6.3637810 -0.3927068 10.9381628 - H -4.7622814 -0.0753395 10.9039927 - O -2.9242394 -3.3997424 12.8252525 - H -1.9722326 -3.7055576 12.8379345 - H -3.2092657 -3.1585443 13.7529297 - O -2.0302980 2.5365939 13.4214668 - H -1.5756495 1.8383847 13.9744577 - H -1.8220474 2.3844121 12.4553022 - O 1.3213593 4.5611110 7.0703359 - H 0.7601234 3.7807238 7.3460369 - H 1.0053859 4.9028096 6.1852350 - O -0.1841894 2.1366735 10.9267702 - H 0.6093670 2.3597240 11.4929123 - H -0.0072237 1.2911261 10.4230509 - O -4.6945047 -0.0537037 4.2831526 - H -4.3794165 0.1935600 5.1994386 - H -5.6535182 0.2094709 4.1781149 - O -3.5061288 -0.9711588 11.9497442 - H -3.2866402 -1.9345045 12.1039867 - H -3.9480090 -0.5953859 12.7643223 - O 2.7793756 1.1336914 8.5599728 - H 3.3114128 0.6532306 9.2571774 - H 3.1046073 2.0762029 8.4831791 - O -4.0865636 1.3096608 6.7265511 - H -4.8221807 1.4309431 7.3930035 - H -3.2178853 1.1893522 7.2070971 - O -0.7759274 2.8643389 7.4058762 - H -1.0481224 1.9090906 7.2900691 - H -1.3633324 3.4485724 6.8458519 - O 3.9588163 3.9195695 7.9745941 - H 3.0232153 4.2386012 7.8233652 - H 4.1363449 3.8609974 8.9569654 - O -0.2833094 -2.5543928 8.1992188 - H -0.3416132 -3.3898771 8.7456322 - H -0.0631971 -2.7898705 7.2525921 - O 10.4102669 9.5389576 -0.1309573 - H 10.8866730 10.2153111 -0.6927247 - H 10.1947546 8.7361546 -0.6868913 - O 13.2036915 7.2455568 -0.6746731 - H 14.1200733 6.9468298 -0.4082008 - H 13.1584301 7.3350677 -1.6696303 - O 12.0721521 8.2292528 1.8380059 - H 12.2815771 7.9087691 0.9141922 - H 12.0140762 7.4462523 2.4573100 - O 11.8247738 12.7566204 2.6789658 - H 12.4236345 13.0046158 1.9174778 - H 12.1021805 11.8686085 3.0456822 - O 9.6808109 14.3973503 -0.2758712 - H 9.2520742 14.0023518 -1.0883744 - H 9.9084892 13.6677275 0.3689646 - O 8.2208652 9.9713545 -2.4611344 - H 8.5910625 9.2373753 -1.8917230 - H 8.6601248 9.9503202 -3.3592486 - O 11.6095486 9.8950558 -3.5273366 - H 11.8780298 8.9438820 -3.3750668 - H 12.0111160 10.4726381 -2.8166027 - O 12.6792173 6.0321817 3.5118492 - H 13.3787384 5.8798885 4.2100444 - H 11.8909912 5.4450130 3.6960592 - O 9.2079582 9.1610527 2.4343464 - H 8.2719278 9.5118198 2.4058805 - H 9.6033831 9.1914234 1.5163500 - O 9.5645943 6.0703869 2.2017982 - H 9.3570795 7.0468936 2.2598798 - H 9.5882120 5.7911372 1.2418698 - O 5.5241017 12.7777691 4.4972377 - H 6.4331656 12.6518497 4.1000624 - H 5.4150825 12.1662073 5.2808881 - O 14.5776234 5.5571766 1.4952512 - H 15.3528423 5.6298470 2.1227508 - H 13.7392359 5.8277206 1.9684451 - O 7.6997309 14.6161203 -4.6136398 - H 6.8189001 14.3701534 -4.2091174 - H 7.8760734 14.0342007 -5.4075379 - O 12.7691345 7.0950880 -3.3320818 - H 13.5477638 6.6186376 -3.7404099 - H 12.0434933 6.4369154 -3.1314447 - O 13.7848978 12.8438988 0.8106084 - H 14.2196217 11.9436188 0.8332528 - H 14.3757992 13.5109138 1.2643998 - O 4.5117450 5.1576982 -4.4187951 - H 4.3159986 4.8741031 -3.4800417 - H 4.6956153 4.3503237 -4.9794540 - O 9.3114519 10.3049374 -4.8924699 - H 10.1668568 10.2931786 -4.3746424 - H 9.3852644 9.6832561 -5.6722546 - O 10.4377747 14.3089342 4.1132898 - H 10.7110186 13.4441490 3.6919999 - H 10.0274038 14.9021454 3.4206879 - O 12.2092972 10.4599943 3.7191322 - H 12.0213270 9.7349043 3.0566273 - H 11.8360596 10.2022018 4.6103325 - O 9.6027269 6.9948044 -4.2777767 - H 9.1736412 6.0989609 -4.3933220 - H 9.8664074 7.3559747 -5.1722202 - O 4.2017593 10.1024332 0.7382495 - H 3.5012188 9.4722929 1.0731629 - H 5.1027184 9.7896605 1.0389931 - O 6.9407606 6.4652576 2.9602532 - H 7.8927670 6.1594419 2.9729347 - H 6.6557341 6.7064552 3.8879302 - O 7.8347015 12.4015942 3.5564666 - H 8.2893505 11.7033844 4.1094580 - H 8.0429525 12.2494116 2.5903025 - O 11.1863594 14.4261112 -2.7946639 - H 10.6251230 13.6457233 -2.5189631 - H 10.8703861 14.7678089 -3.6797647 - O 9.6808100 12.0016727 1.0617703 - H 10.4743671 12.2247238 1.6279130 - H 9.8577757 11.1561260 0.5580508 - O 5.1704950 9.8112965 -5.5818472 - H 5.4855833 10.0585594 -4.6655612 - H 4.2114816 10.0744705 -5.6868849 - O 6.3588710 8.8938408 2.0847447 - H 6.5783596 7.9304953 2.2389865 - H 5.9169908 9.2696142 2.8993227 - O 12.6443748 10.9986916 -1.3050275 - H 13.1764126 10.5182304 -0.6078227 - H 12.9696074 11.9412022 -1.3818203 - O 5.7784362 11.1746607 -3.1384490 - H 5.0428190 11.2959433 -2.4719965 - H 6.6471148 11.0543518 -2.6579030 - O 9.0890722 12.7293386 -2.4591238 - H 8.8168774 11.7740908 -2.5749307 - H 8.5016670 13.3135719 -3.0191481 - O 13.8238163 13.7845688 -1.8904058 - H 12.8882151 14.1036015 -2.0416343 - H 14.0013447 13.7259970 -0.9080343 - O 9.5816908 7.3106070 -1.6657813 - H 9.5233870 6.4751225 -1.1193681 - H 9.8018026 7.0751295 -2.6124077 - O 0.5452667 9.5389576 9.7340422 - H 1.0216732 10.2153111 9.1722755 - H 0.3297549 8.7361546 9.1781082 - O 3.3386919 7.2455568 9.1903267 - H 4.2550735 6.9468298 9.4567986 - H 3.2934303 7.3350677 8.1953697 - O 2.2071524 8.2292528 11.7030058 - H 2.4165771 7.9087691 10.7791920 - H 2.1490760 7.4462523 12.3223095 - O 1.9597735 12.7566204 12.5439653 - H 2.5586348 13.0046158 11.7824774 - H 2.2371807 11.8686085 12.9106817 - O -0.1841888 14.3973503 9.5891285 - H -0.6129253 14.0023518 8.7766256 - H 0.0434898 13.6677275 10.2339640 - O -1.6441346 9.9713545 7.4038653 - H -1.2739372 9.2373753 7.9732766 - H -1.2048746 9.9503202 6.5057511 - O 1.7445489 9.8950558 6.3376632 - H 2.0130303 8.9438820 6.4899330 - H 2.1461165 10.4726381 7.0483971 - O 2.8142173 6.0321817 13.3768492 - H 3.5137391 5.8798885 14.0750446 - H 2.0259912 5.4450130 13.5610590 - O -0.6570415 9.1610527 12.2993460 - H -1.5930719 9.5118198 12.2708797 - H -0.2616168 9.1914234 11.3813496 - O -0.3004059 6.0703869 12.0667982 - H -0.5079198 7.0468936 12.1248798 - H -0.2767875 5.7911372 11.1068697 - O -4.3408980 12.7777691 14.3622379 - H -3.4318342 12.6518497 13.9650621 - H -4.4499173 12.1662073 15.1458874 - O 4.7126236 5.5571766 11.3602505 - H 5.4878426 5.6298470 11.9877510 - H 3.8742359 5.8277206 11.8334446 - O -2.1652689 14.6161203 5.2513599 - H -3.0460997 14.3701534 5.6558824 - H -1.9889263 14.0342007 4.4574618 - O 2.9041348 7.0950880 6.5329180 - H 3.6827643 6.6186376 6.1245899 - H 2.1784940 6.4369154 6.7335548 - O 3.9198978 12.8438988 10.6756077 - H 4.3546219 11.9436188 10.6982527 - H 4.5107994 13.5109138 11.1293993 - O -5.3532548 5.1576982 5.4462047 - H -5.5490012 4.8741031 6.3849583 - H -5.1693845 4.3503237 4.8855457 - O -0.5535475 10.3049374 4.9725299 - H 0.3018571 10.2931786 5.4903574 - H -0.4797358 9.6832561 4.1927452 - O 0.5727751 14.3089342 13.9782896 - H 0.8460187 13.4441490 13.5569992 - H 0.1624043 14.9021454 13.2856874 - O 2.3442979 10.4599943 13.5841322 - H 2.1563275 9.7349043 12.9216270 - H 1.9710603 10.2022018 14.4753323 - O -0.2622731 6.9948044 5.5872231 - H -0.6913587 6.0989609 5.4716778 - H 0.0014073 7.3559747 4.6927795 - O -5.6632404 10.1024332 10.6032495 - H -6.3637810 9.4722929 10.9381628 - H -4.7622814 9.7896605 10.9039927 - O -2.9242394 6.4652576 12.8252525 - H -1.9722326 6.1594419 12.8379345 - H -3.2092657 6.7064552 13.7529297 - O -2.0302980 12.4015942 13.4214668 - H -1.5756495 11.7033844 13.9744577 - H -1.8220474 12.2494116 12.4553022 - O 1.3213593 14.4261112 7.0703359 - H 0.7601234 13.6457233 7.3460369 - H 1.0053859 14.7678089 6.1852350 - O -0.1841894 12.0016727 10.9267702 - H 0.6093670 12.2247238 11.4929123 - H -0.0072237 11.1561260 10.4230509 - O -4.6945047 9.8112965 4.2831526 - H -4.3794165 10.0585594 5.1994386 - H -5.6535182 10.0744705 4.1781149 - O -3.5061288 8.8938408 11.9497442 - H -3.2866402 7.9304953 12.1039867 - H -3.9480090 9.2696142 12.7643223 - O 2.7793756 10.9986916 8.5599728 - H 3.3114128 10.5182304 9.2571774 - H 3.1046073 11.9412022 8.4831791 - O -4.0865636 11.1746607 6.7265511 - H -4.8221807 11.2959433 7.3930035 - H -3.2178853 11.0543518 7.2070971 - O -0.7759274 12.7293386 7.4058762 - H -1.0481224 11.7740908 7.2900691 - H -1.3633324 13.3135719 6.8458519 - O 3.9588163 13.7845688 7.9745941 - H 3.0232153 14.1036015 7.8233652 - H 4.1363449 13.7259970 8.9569654 - O -0.2833094 7.3106070 8.1992188 - H -0.3416132 6.4751225 8.7456322 - H -0.0631971 7.0751295 7.2525921 - O 10.4102669 -0.3260423 9.7340422 - H 10.8866730 0.3503118 9.1722755 - H 10.1947546 -1.1288455 9.1781082 - O 13.2036915 -2.6194429 9.1903267 - H 14.1200733 -2.9181702 9.4567986 - H 13.1584301 -2.5299318 8.1953697 - O 12.0721521 -1.6357466 11.7030058 - H 12.2815771 -1.9562308 10.7791920 - H 12.0140762 -2.4187474 12.3223095 - O 11.8247738 2.8916209 12.5439653 - H 12.4236345 3.1396165 11.7824774 - H 12.1021805 2.0036089 12.9106817 - O 9.6808109 4.5323505 9.5891285 - H 9.2520742 4.1373515 8.7766256 - H 9.9084892 3.8027275 10.2339640 - O 8.2208652 0.1063547 7.4038653 - H 8.5910625 -0.6276242 7.9732766 - H 8.6601248 0.0853202 6.5057511 - O 11.6095486 0.0300564 6.3376632 - H 11.8780298 -0.9211178 6.4899330 - H 12.0111160 0.6076388 7.0483971 - O 12.6792173 -3.8328180 13.3768492 - H 13.3787384 -3.9851115 14.0750446 - H 11.8909912 -4.4199867 13.5610590 - O 9.2079582 -0.7039469 12.2993460 - H 8.2719278 -0.3531801 12.2708797 - H 9.6033831 -0.6735763 11.3813496 - O 9.5645943 -3.7946129 12.0667982 - H 9.3570795 -2.8181062 12.1248798 - H 9.5882120 -4.0738626 11.1068697 - O 5.5241017 2.9127693 14.3622379 - H 6.4331656 2.7868502 13.9650621 - H 5.4150825 2.3012078 15.1458874 - O 14.5776234 -4.3078232 11.3602505 - H 15.3528423 -4.2351527 11.9877510 - H 13.7392359 -4.0372791 11.8334446 - O 7.6997309 4.7511206 5.2513599 - H 6.8189001 4.5051541 5.6558824 - H 7.8760734 4.1692009 4.4574618 - O 12.7691345 -2.7699120 6.5329180 - H 13.5477638 -3.2463622 6.1245899 - H 12.0434933 -3.4280844 6.7335548 - O 13.7848978 2.9788985 10.6756077 - H 14.2196217 2.0786192 10.6982527 - H 14.3757992 3.6459136 11.1293993 - O 4.5117450 -4.7073016 5.4462047 - H 4.3159986 -4.9908967 6.3849583 - H 4.6956153 -5.5146761 4.8855457 - O 9.3114519 0.4399378 4.9725299 - H 10.1668568 0.4281786 5.4903574 - H 9.3852644 -0.1817439 4.1927452 - O 10.4377747 4.4439344 13.9782896 - H 10.7110186 3.5791492 13.5569992 - H 10.0274038 5.0371451 13.2856874 - O 12.2092972 0.5949942 13.5841322 - H 12.0213270 -0.1300955 12.9216270 - H 11.8360596 0.3372025 14.4753323 - O 9.6027269 -2.8701954 5.5872231 - H 9.1736412 -3.7660389 5.4716778 - H 9.8664074 -2.5090251 4.6927795 - O 4.2017593 0.2374333 10.6032495 - H 3.5012188 -0.3927068 10.9381628 - H 5.1027184 -0.0753395 10.9039927 - O 6.9407606 -3.3997424 12.8252525 - H 7.8927670 -3.7055576 12.8379345 - H 6.6557341 -3.1585443 13.7529297 - O 7.8347015 2.5365939 13.4214668 - H 8.2893505 1.8383847 13.9744577 - H 8.0429525 2.3844121 12.4553022 - O 11.1863594 4.5611110 7.0703359 - H 10.6251230 3.7807238 7.3460369 - H 10.8703861 4.9028096 6.1852350 - O 9.6808100 2.1366735 10.9267702 - H 10.4743671 2.3597240 11.4929123 - H 9.8577757 1.2911261 10.4230509 - O 5.1704950 -0.0537037 4.2831526 - H 5.4855833 0.1935600 5.1994386 - H 4.2114816 0.2094709 4.1781149 - O 6.3588710 -0.9711588 11.9497442 - H 6.5783596 -1.9345045 12.1039867 - H 5.9169908 -0.5953859 12.7643223 - O 12.6443748 1.1336914 8.5599728 - H 13.1764126 0.6532306 9.2571774 - H 12.9696074 2.0762029 8.4831791 - O 5.7784362 1.3096608 6.7265511 - H 5.0428190 1.4309431 7.3930035 - H 6.6471148 1.1893522 7.2070971 - O 9.0890722 2.8643389 7.4058762 - H 8.8168774 1.9090906 7.2900691 - H 8.5016670 3.4485724 6.8458519 - O 13.8238163 3.9195695 7.9745941 - H 12.8882151 4.2386012 7.8233652 - H 14.0013447 3.8609974 8.9569654 - O 9.5816908 -2.5543928 8.1992188 - H 9.5233870 -3.3898771 8.7456322 - H 9.8018026 -2.7898705 7.2525921 - O 10.4102669 9.5389576 9.7340422 - H 10.8866730 10.2153111 9.1722755 - H 10.1947546 8.7361546 9.1781082 - O 13.2036915 7.2455568 9.1903267 - H 14.1200733 6.9468298 9.4567986 - H 13.1584301 7.3350677 8.1953697 - O 12.0721521 8.2292528 11.7030058 - H 12.2815771 7.9087691 10.7791920 - H 12.0140762 7.4462523 12.3223095 - O 11.8247738 12.7566204 12.5439653 - H 12.4236345 13.0046158 11.7824774 - H 12.1021805 11.8686085 12.9106817 - O 9.6808109 14.3973503 9.5891285 - H 9.2520742 14.0023518 8.7766256 - H 9.9084892 13.6677275 10.2339640 - O 8.2208652 9.9713545 7.4038653 - H 8.5910625 9.2373753 7.9732766 - H 8.6601248 9.9503202 6.5057511 - O 11.6095486 9.8950558 6.3376632 - H 11.8780298 8.9438820 6.4899330 - H 12.0111160 10.4726381 7.0483971 - O 12.6792173 6.0321817 13.3768492 - H 13.3787384 5.8798885 14.0750446 - H 11.8909912 5.4450130 13.5610590 - O 9.2079582 9.1610527 12.2993460 - H 8.2719278 9.5118198 12.2708797 - H 9.6033831 9.1914234 11.3813496 - O 9.5645943 6.0703869 12.0667982 - H 9.3570795 7.0468936 12.1248798 - H 9.5882120 5.7911372 11.1068697 - O 5.5241017 12.7777691 14.3622379 - H 6.4331656 12.6518497 13.9650621 - H 5.4150825 12.1662073 15.1458874 - O 14.5776234 5.5571766 11.3602505 - H 15.3528423 5.6298470 11.9877510 - H 13.7392359 5.8277206 11.8334446 - O 7.6997309 14.6161203 5.2513599 - H 6.8189001 14.3701534 5.6558824 - H 7.8760734 14.0342007 4.4574618 - O 12.7691345 7.0950880 6.5329180 - H 13.5477638 6.6186376 6.1245899 - H 12.0434933 6.4369154 6.7335548 - O 13.7848978 12.8438988 10.6756077 - H 14.2196217 11.9436188 10.6982527 - H 14.3757992 13.5109138 11.1293993 - O 9.3114519 10.3049374 4.9725299 - H 10.1668568 10.2931786 5.4903574 - H 9.3852644 9.6832561 4.1927452 - O 10.4377747 14.3089342 13.9782896 - H 10.7110186 13.4441490 13.5569992 - H 10.0274038 14.9021454 13.2856874 - O 12.2092972 10.4599943 13.5841322 - H 12.0213270 9.7349043 12.9216270 - H 11.8360596 10.2022018 14.4753323 - O 9.6027269 6.9948044 5.5872231 - H 9.1736412 6.0989609 5.4716778 - H 9.8664074 7.3559747 4.6927795 - O 4.2017593 10.1024332 10.6032495 - H 3.5012188 9.4722929 10.9381628 - H 5.1027184 9.7896605 10.9039927 - O 6.9407606 6.4652576 12.8252525 - H 7.8927670 6.1594419 12.8379345 - H 6.6557341 6.7064552 13.7529297 - O 7.8347015 12.4015942 13.4214668 - H 8.2893505 11.7033844 13.9744577 - H 8.0429525 12.2494116 12.4553022 - O 11.1863594 14.4261112 7.0703359 - H 10.6251230 13.6457233 7.3460369 - H 10.8703861 14.7678089 6.1852350 - O 9.6808100 12.0016727 10.9267702 - H 10.4743671 12.2247238 11.4929123 - H 9.8577757 11.1561260 10.4230509 - O 5.1704950 9.8112965 4.2831526 - H 5.4855833 10.0585594 5.1994386 - H 4.2114816 10.0744705 4.1781149 - O 6.3588710 8.8938408 11.9497442 - H 6.5783596 7.9304953 12.1039867 - H 5.9169908 9.2696142 12.7643223 - O 12.6443748 10.9986916 8.5599728 - H 13.1764126 10.5182304 9.2571774 - H 12.9696074 11.9412022 8.4831791 - O 5.7784362 11.1746607 6.7265511 - H 5.0428190 11.2959433 7.3930035 - H 6.6471148 11.0543518 7.2070971 - O 9.0890722 12.7293386 7.4058762 - H 8.8168774 11.7740908 7.2900691 - H 8.5016670 13.3135719 6.8458519 - O 13.8238163 13.7845688 7.9745941 - H 12.8882151 14.1036015 7.8233652 - H 14.0013447 13.7259970 8.9569654 - F2 4.6117450 5.3576982 5.5462047 - F3 9.4316908 7.1106070 8.0992188 - &END COORD &END SUBSYS - &END FORCE_EVAL - &FORCE_EVAL +&END FORCE_EVAL + +&FORCE_EVAL METHOD FIST &MM &FORCEFIELD @@ -814,7 +866,7 @@ ATOM H CHARGE 0.4238 &END CHARGE - &CHARGE + &CHARGE ATOM F2 CHARGE 2.0000 &END CHARGE @@ -824,859 +876,860 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES - &LENNARD-JONES - atoms F3 O + &LENNARD-JONES + ATOMS F3 O EPSILON 35.651 + RCUT 11.4 SIGMA 2.6366 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms F3 F3 + ATOMS F3 F3 EPSILON 16.254 - SIGMA 2.2 RCUT 11.4 + SIGMA 2.2 &END LENNARD-JONES &LENNARD-JONES - atoms F2 F3 + ATOMS F2 F3 EPSILON 16.254 - SIGMA 2.2 RCUT 11.4 + SIGMA 2.2 &END LENNARD-JONES &LENNARD-JONES - atoms F3 H + ATOMS F3 H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &LENNARD-JONES - atoms F2 O + ATOMS F2 O EPSILON 35.651 + RCUT 11.4 SIGMA 2.6366 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms F2 F2 + ATOMS F2 F2 EPSILON 16.254 - SIGMA 2.2 RCUT 11.4 + SIGMA 2.2 &END LENNARD-JONES &LENNARD-JONES - atoms F2 H + ATOMS F2 H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD &END POISSON &END MM &SUBSYS + &CELL + ABC 19.7299995 19.7299995 19.7299995 + &END CELL + &COORD + O 0.5452667 -0.3260423 -0.1309573 + H 1.0216732 0.3503118 -0.6927247 + H 0.3297549 -1.1288455 -0.6868913 + O 3.3386919 -2.6194429 -0.6746731 + H 4.2550735 -2.9181702 -0.4082008 + H 3.2934303 -2.5299318 -1.6696303 + O 2.2071524 -1.6357466 1.8380059 + H 2.4165771 -1.9562308 0.9141922 + H 2.1490760 -2.4187474 2.4573100 + O 1.9597735 2.8916209 2.6789658 + H 2.5586348 3.1396165 1.9174778 + H 2.2371807 2.0036089 3.0456822 + O -0.1841888 4.5323505 -0.2758712 + H -0.6129253 4.1373515 -1.0883744 + H 0.0434898 3.8027275 0.3689646 + O -1.6441346 0.1063547 -2.4611344 + H -1.2739372 -0.6276242 -1.8917230 + H -1.2048746 0.0853202 -3.3592486 + O 1.7445489 0.0300564 -3.5273366 + H 2.0130303 -0.9211178 -3.3750668 + H 2.1461165 0.6076388 -2.8166027 + O 2.8142173 -3.8328180 3.5118492 + H 3.5137391 -3.9851115 4.2100444 + H 2.0259912 -4.4199867 3.6960592 + O -0.6570415 -0.7039469 2.4343464 + H -1.5930719 -0.3531801 2.4058805 + H -0.2616168 -0.6735763 1.5163500 + O -0.3004059 -3.7946129 2.2017982 + H -0.5079198 -2.8181062 2.2598798 + H -0.2767875 -4.0738626 1.2418698 + O -4.3408980 2.9127693 4.4972377 + H -3.4318342 2.7868502 4.1000624 + H -4.4499173 2.3012078 5.2808881 + O 4.7126236 -4.3078232 1.4952512 + H 5.4878426 -4.2351527 2.1227508 + H 3.8742359 -4.0372791 1.9684451 + O -2.1652689 4.7511206 -4.6136398 + H -3.0460997 4.5051541 -4.2091174 + H -1.9889263 4.1692009 -5.4075379 + O 2.9041348 -2.7699120 -3.3320818 + H 3.6827643 -3.2463622 -3.7404099 + H 2.1784940 -3.4280844 -3.1314447 + O 3.9198978 2.9788985 0.8106084 + H 4.3546219 2.0786192 0.8332528 + H 4.5107994 3.6459136 1.2643998 + O -5.3532548 -4.7073016 -4.4187951 + H -5.5490012 -4.9908967 -3.4800417 + H -5.1693845 -5.5146761 -4.9794540 + O -0.5535475 0.4399378 -4.8924699 + H 0.3018571 0.4281786 -4.3746424 + H -0.4797358 -0.1817439 -5.6722546 + O 0.5727751 4.4439344 4.1132898 + H 0.8460187 3.5791492 3.6919999 + H 0.1624043 5.0371451 3.4206879 + O 2.3442979 0.5949942 3.7191322 + H 2.1563275 -0.1300955 3.0566273 + H 1.9710603 0.3372025 4.6103325 + O -0.2622731 -2.8701954 -4.2777767 + H -0.6913587 -3.7660389 -4.3933220 + H 0.0014073 -2.5090251 -5.1722202 + O -5.6632404 0.2374333 0.7382495 + H -6.3637810 -0.3927068 1.0731629 + H -4.7622814 -0.0753395 1.0389931 + O -2.9242394 -3.3997424 2.9602532 + H -1.9722326 -3.7055576 2.9729347 + H -3.2092657 -3.1585443 3.8879302 + O -2.0302980 2.5365939 3.5564666 + H -1.5756495 1.8383847 4.1094580 + H -1.8220474 2.3844121 2.5903025 + O 1.3213593 4.5611110 -2.7946639 + H 0.7601234 3.7807238 -2.5189631 + H 1.0053859 4.9028096 -3.6797647 + O -0.1841894 2.1366735 1.0617703 + H 0.6093670 2.3597240 1.6279130 + H -0.0072237 1.2911261 0.5580508 + O -4.6945047 -0.0537037 -5.5818472 + H -4.3794165 0.1935600 -4.6655612 + H -5.6535182 0.2094709 -5.6868849 + O -3.5061288 -0.9711588 2.0847447 + H -3.2866402 -1.9345045 2.2389865 + H -3.9480090 -0.5953859 2.8993227 + O 2.7793756 1.1336914 -1.3050275 + H 3.3114128 0.6532306 -0.6078227 + H 3.1046073 2.0762029 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1.4309431 -2.4719965 - H 6.6471148 1.1893522 -2.6579030 - O 9.0890722 2.8643389 -2.4591238 - H 8.8168774 1.9090906 -2.5749307 - H 8.5016670 3.4485724 -3.0191481 - O 13.8238163 3.9195695 -1.8904058 - H 12.8882151 4.2386012 -2.0416343 - H 14.0013447 3.8609974 -0.9080343 - O 9.5816908 -2.5543928 -1.6657813 - H 9.5233870 -3.3898771 -1.1193681 - H 9.8018026 -2.7898705 -2.6124077 - O 0.5452667 9.5389576 -0.1309573 - H 1.0216732 10.2153111 -0.6927247 - H 0.3297549 8.7361546 -0.6868913 - O 3.3386919 7.2455568 -0.6746731 - H 4.2550735 6.9468298 -0.4082008 - H 3.2934303 7.3350677 -1.6696303 - O 2.2071524 8.2292528 1.8380059 - H 2.4165771 7.9087691 0.9141922 - H 2.1490760 7.4462523 2.4573100 - O 1.9597735 12.7566204 2.6789658 - H 2.5586348 13.0046158 1.9174778 - H 2.2371807 11.8686085 3.0456822 - O -0.1841888 14.3973503 -0.2758712 - H -0.6129253 14.0023518 -1.0883744 - H 0.0434898 13.6677275 0.3689646 - O -1.6441346 9.9713545 -2.4611344 - H -1.2739372 9.2373753 -1.8917230 - H -1.2048746 9.9503202 -3.3592486 - O 1.7445489 9.8950558 -3.5273366 - H 2.0130303 8.9438820 -3.3750668 - H 2.1461165 10.4726381 -2.8166027 - O 2.8142173 6.0321817 3.5118492 - H 3.5137391 5.8798885 4.2100444 - H 2.0259912 5.4450130 3.6960592 - O -0.6570415 9.1610527 2.4343464 - H -1.5930719 9.5118198 2.4058805 - H -0.2616168 9.1914234 1.5163500 - O -0.3004059 6.0703869 2.2017982 - H -0.5079198 7.0468936 2.2598798 - H -0.2767875 5.7911372 1.2418698 - O -4.3408980 12.7777691 4.4972377 - H -3.4318342 12.6518497 4.1000624 - H -4.4499173 12.1662073 5.2808881 - O 4.7126236 5.5571766 1.4952512 - H 5.4878426 5.6298470 2.1227508 - H 3.8742359 5.8277206 1.9684451 - O -2.1652689 14.6161203 -4.6136398 - H -3.0460997 14.3701534 -4.2091174 - H -1.9889263 14.0342007 -5.4075379 - O 2.9041348 7.0950880 -3.3320818 - H 3.6827643 6.6186376 -3.7404099 - H 2.1784940 6.4369154 -3.1314447 - O 3.9198978 12.8438988 0.8106084 - H 4.3546219 11.9436188 0.8332528 - H 4.5107994 13.5109138 1.2643998 - O -5.3532548 5.1576982 -4.4187951 - H -5.5490012 4.8741031 -3.4800417 - H -5.1693845 4.3503237 -4.9794540 - O -0.5535475 10.3049374 -4.8924699 - H 0.3018571 10.2931786 -4.3746424 - H -0.4797358 9.6832561 -5.6722546 - O 0.5727751 14.3089342 4.1132898 - H 0.8460187 13.4441490 3.6919999 - H 0.1624043 14.9021454 3.4206879 - O 2.3442979 10.4599943 3.7191322 - H 2.1563275 9.7349043 3.0566273 - H 1.9710603 10.2022018 4.6103325 - O -0.2622731 6.9948044 -4.2777767 - H -0.6913587 6.0989609 -4.3933220 - H 0.0014073 7.3559747 -5.1722202 - O -5.6632404 10.1024332 0.7382495 - H -6.3637810 9.4722929 1.0731629 - H -4.7622814 9.7896605 1.0389931 - O -2.9242394 6.4652576 2.9602532 - H -1.9722326 6.1594419 2.9729347 - H -3.2092657 6.7064552 3.8879302 - O -2.0302980 12.4015942 3.5564666 - H -1.5756495 11.7033844 4.1094580 - H -1.8220474 12.2494116 2.5903025 - O 1.3213593 14.4261112 -2.7946639 - H 0.7601234 13.6457233 -2.5189631 - H 1.0053859 14.7678089 -3.6797647 - O -0.1841894 12.0016727 1.0617703 - H 0.6093670 12.2247238 1.6279130 - H -0.0072237 11.1561260 0.5580508 - O -4.6945047 9.8112965 -5.5818472 - H -4.3794165 10.0585594 -4.6655612 - H -5.6535182 10.0744705 -5.6868849 - O -3.5061288 8.8938408 2.0847447 - H -3.2866402 7.9304953 2.2389865 - H -3.9480090 9.2696142 2.8993227 - O 2.7793756 10.9986916 -1.3050275 - H 3.3114128 10.5182304 -0.6078227 - H 3.1046073 11.9412022 -1.3818203 - O -4.0865636 11.1746607 -3.1384490 - H -4.8221807 11.2959433 -2.4719965 - H -3.2178853 11.0543518 -2.6579030 - O -0.7759274 12.7293386 -2.4591238 - H -1.0481224 11.7740908 -2.5749307 - H -1.3633324 13.3135719 -3.0191481 - O 3.9588163 13.7845688 -1.8904058 - H 3.0232153 14.1036015 -2.0416343 - H 4.1363449 13.7259970 -0.9080343 - O -0.2833094 7.3106070 -1.6657813 - H -0.3416132 6.4751225 -1.1193681 - H -0.0631971 7.0751295 -2.6124077 - O 0.5452667 -0.3260423 9.7340422 - H 1.0216732 0.3503118 9.1722755 - H 0.3297549 -1.1288455 9.1781082 - O 3.3386919 -2.6194429 9.1903267 - H 4.2550735 -2.9181702 9.4567986 - H 3.2934303 -2.5299318 8.1953697 - O 2.2071524 -1.6357466 11.7030058 - H 2.4165771 -1.9562308 10.7791920 - H 2.1490760 -2.4187474 12.3223095 - O 1.9597735 2.8916209 12.5439653 - H 2.5586348 3.1396165 11.7824774 - H 2.2371807 2.0036089 12.9106817 - O -0.1841888 4.5323505 9.5891285 - H -0.6129253 4.1373515 8.7766256 - H 0.0434898 3.8027275 10.2339640 - O -1.6441346 0.1063547 7.4038653 - H -1.2739372 -0.6276242 7.9732766 - H -1.2048746 0.0853202 6.5057511 - O 1.7445489 0.0300564 6.3376632 - H 2.0130303 -0.9211178 6.4899330 - H 2.1461165 0.6076388 7.0483971 - O 2.8142173 -3.8328180 13.3768492 - H 3.5137391 -3.9851115 14.0750446 - H 2.0259912 -4.4199867 13.5610590 - O -0.6570415 -0.7039469 12.2993460 - H -1.5930719 -0.3531801 12.2708797 - H -0.2616168 -0.6735763 11.3813496 - O -0.3004059 -3.7946129 12.0667982 - H -0.5079198 -2.8181062 12.1248798 - H -0.2767875 -4.0738626 11.1068697 - O -4.3408980 2.9127693 14.3622379 - H -3.4318342 2.7868502 13.9650621 - H -4.4499173 2.3012078 15.1458874 - O 4.7126236 -4.3078232 11.3602505 - H 5.4878426 -4.2351527 11.9877510 - H 3.8742359 -4.0372791 11.8334446 - O -2.1652689 4.7511206 5.2513599 - H -3.0460997 4.5051541 5.6558824 - H -1.9889263 4.1692009 4.4574618 - O 2.9041348 -2.7699120 6.5329180 - H 3.6827643 -3.2463622 6.1245899 - H 2.1784940 -3.4280844 6.7335548 - O 3.9198978 2.9788985 10.6756077 - H 4.3546219 2.0786192 10.6982527 - H 4.5107994 3.6459136 11.1293993 - O -5.3532548 -4.7073016 5.4462047 - H -5.5490012 -4.9908967 6.3849583 - H -5.1693845 -5.5146761 4.8855457 - O -0.5535475 0.4399378 4.9725299 - H 0.3018571 0.4281786 5.4903574 - H -0.4797358 -0.1817439 4.1927452 - O 0.5727751 4.4439344 13.9782896 - H 0.8460187 3.5791492 13.5569992 - H 0.1624043 5.0371451 13.2856874 - O 2.3442979 0.5949942 13.5841322 - H 2.1563275 -0.1300955 12.9216270 - H 1.9710603 0.3372025 14.4753323 - O -0.2622731 -2.8701954 5.5872231 - H -0.6913587 -3.7660389 5.4716778 - H 0.0014073 -2.5090251 4.6927795 - O -5.6632404 0.2374333 10.6032495 - H -6.3637810 -0.3927068 10.9381628 - H -4.7622814 -0.0753395 10.9039927 - O -2.9242394 -3.3997424 12.8252525 - H -1.9722326 -3.7055576 12.8379345 - H -3.2092657 -3.1585443 13.7529297 - O -2.0302980 2.5365939 13.4214668 - H -1.5756495 1.8383847 13.9744577 - H -1.8220474 2.3844121 12.4553022 - O 1.3213593 4.5611110 7.0703359 - H 0.7601234 3.7807238 7.3460369 - H 1.0053859 4.9028096 6.1852350 - O -0.1841894 2.1366735 10.9267702 - H 0.6093670 2.3597240 11.4929123 - H -0.0072237 1.2911261 10.4230509 - O -4.6945047 -0.0537037 4.2831526 - H -4.3794165 0.1935600 5.1994386 - H -5.6535182 0.2094709 4.1781149 - O -3.5061288 -0.9711588 11.9497442 - H -3.2866402 -1.9345045 12.1039867 - H -3.9480090 -0.5953859 12.7643223 - O 2.7793756 1.1336914 8.5599728 - H 3.3114128 0.6532306 9.2571774 - H 3.1046073 2.0762029 8.4831791 - O -4.0865636 1.3096608 6.7265511 - H -4.8221807 1.4309431 7.3930035 - H -3.2178853 1.1893522 7.2070971 - O -0.7759274 2.8643389 7.4058762 - H -1.0481224 1.9090906 7.2900691 - H -1.3633324 3.4485724 6.8458519 - O 3.9588163 3.9195695 7.9745941 - H 3.0232153 4.2386012 7.8233652 - H 4.1363449 3.8609974 8.9569654 - O -0.2833094 -2.5543928 8.1992188 - H -0.3416132 -3.3898771 8.7456322 - H -0.0631971 -2.7898705 7.2525921 - O 10.4102669 9.5389576 -0.1309573 - H 10.8866730 10.2153111 -0.6927247 - H 10.1947546 8.7361546 -0.6868913 - O 13.2036915 7.2455568 -0.6746731 - H 14.1200733 6.9468298 -0.4082008 - H 13.1584301 7.3350677 -1.6696303 - O 12.0721521 8.2292528 1.8380059 - H 12.2815771 7.9087691 0.9141922 - H 12.0140762 7.4462523 2.4573100 - O 11.8247738 12.7566204 2.6789658 - H 12.4236345 13.0046158 1.9174778 - H 12.1021805 11.8686085 3.0456822 - O 9.6808109 14.3973503 -0.2758712 - H 9.2520742 14.0023518 -1.0883744 - H 9.9084892 13.6677275 0.3689646 - O 8.2208652 9.9713545 -2.4611344 - H 8.5910625 9.2373753 -1.8917230 - H 8.6601248 9.9503202 -3.3592486 - O 11.6095486 9.8950558 -3.5273366 - H 11.8780298 8.9438820 -3.3750668 - H 12.0111160 10.4726381 -2.8166027 - O 12.6792173 6.0321817 3.5118492 - H 13.3787384 5.8798885 4.2100444 - H 11.8909912 5.4450130 3.6960592 - O 9.2079582 9.1610527 2.4343464 - H 8.2719278 9.5118198 2.4058805 - H 9.6033831 9.1914234 1.5163500 - O 9.5645943 6.0703869 2.2017982 - H 9.3570795 7.0468936 2.2598798 - H 9.5882120 5.7911372 1.2418698 - O 5.5241017 12.7777691 4.4972377 - H 6.4331656 12.6518497 4.1000624 - H 5.4150825 12.1662073 5.2808881 - O 14.5776234 5.5571766 1.4952512 - H 15.3528423 5.6298470 2.1227508 - H 13.7392359 5.8277206 1.9684451 - O 7.6997309 14.6161203 -4.6136398 - H 6.8189001 14.3701534 -4.2091174 - H 7.8760734 14.0342007 -5.4075379 - O 12.7691345 7.0950880 -3.3320818 - H 13.5477638 6.6186376 -3.7404099 - H 12.0434933 6.4369154 -3.1314447 - O 13.7848978 12.8438988 0.8106084 - H 14.2196217 11.9436188 0.8332528 - H 14.3757992 13.5109138 1.2643998 - O 4.5117450 5.1576982 -4.4187951 - H 4.3159986 4.8741031 -3.4800417 - H 4.6956153 4.3503237 -4.9794540 - O 9.3114519 10.3049374 -4.8924699 - H 10.1668568 10.2931786 -4.3746424 - H 9.3852644 9.6832561 -5.6722546 - O 10.4377747 14.3089342 4.1132898 - H 10.7110186 13.4441490 3.6919999 - H 10.0274038 14.9021454 3.4206879 - O 12.2092972 10.4599943 3.7191322 - H 12.0213270 9.7349043 3.0566273 - H 11.8360596 10.2022018 4.6103325 - O 9.6027269 6.9948044 -4.2777767 - H 9.1736412 6.0989609 -4.3933220 - H 9.8664074 7.3559747 -5.1722202 - O 4.2017593 10.1024332 0.7382495 - H 3.5012188 9.4722929 1.0731629 - H 5.1027184 9.7896605 1.0389931 - O 6.9407606 6.4652576 2.9602532 - H 7.8927670 6.1594419 2.9729347 - H 6.6557341 6.7064552 3.8879302 - O 7.8347015 12.4015942 3.5564666 - H 8.2893505 11.7033844 4.1094580 - H 8.0429525 12.2494116 2.5903025 - O 11.1863594 14.4261112 -2.7946639 - H 10.6251230 13.6457233 -2.5189631 - H 10.8703861 14.7678089 -3.6797647 - O 9.6808100 12.0016727 1.0617703 - H 10.4743671 12.2247238 1.6279130 - H 9.8577757 11.1561260 0.5580508 - O 5.1704950 9.8112965 -5.5818472 - H 5.4855833 10.0585594 -4.6655612 - H 4.2114816 10.0744705 -5.6868849 - O 6.3588710 8.8938408 2.0847447 - H 6.5783596 7.9304953 2.2389865 - H 5.9169908 9.2696142 2.8993227 - O 12.6443748 10.9986916 -1.3050275 - H 13.1764126 10.5182304 -0.6078227 - H 12.9696074 11.9412022 -1.3818203 - O 5.7784362 11.1746607 -3.1384490 - H 5.0428190 11.2959433 -2.4719965 - H 6.6471148 11.0543518 -2.6579030 - O 9.0890722 12.7293386 -2.4591238 - H 8.8168774 11.7740908 -2.5749307 - H 8.5016670 13.3135719 -3.0191481 - O 13.8238163 13.7845688 -1.8904058 - H 12.8882151 14.1036015 -2.0416343 - H 14.0013447 13.7259970 -0.9080343 - O 9.5816908 7.3106070 -1.6657813 - H 9.5233870 6.4751225 -1.1193681 - H 9.8018026 7.0751295 -2.6124077 - O 0.5452667 9.5389576 9.7340422 - H 1.0216732 10.2153111 9.1722755 - H 0.3297549 8.7361546 9.1781082 - O 3.3386919 7.2455568 9.1903267 - H 4.2550735 6.9468298 9.4567986 - H 3.2934303 7.3350677 8.1953697 - O 2.2071524 8.2292528 11.7030058 - H 2.4165771 7.9087691 10.7791920 - H 2.1490760 7.4462523 12.3223095 - O 1.9597735 12.7566204 12.5439653 - H 2.5586348 13.0046158 11.7824774 - H 2.2371807 11.8686085 12.9106817 - O -0.1841888 14.3973503 9.5891285 - H -0.6129253 14.0023518 8.7766256 - H 0.0434898 13.6677275 10.2339640 - O -1.6441346 9.9713545 7.4038653 - H -1.2739372 9.2373753 7.9732766 - H -1.2048746 9.9503202 6.5057511 - O 1.7445489 9.8950558 6.3376632 - H 2.0130303 8.9438820 6.4899330 - H 2.1461165 10.4726381 7.0483971 - O 2.8142173 6.0321817 13.3768492 - H 3.5137391 5.8798885 14.0750446 - H 2.0259912 5.4450130 13.5610590 - O -0.6570415 9.1610527 12.2993460 - H -1.5930719 9.5118198 12.2708797 - H -0.2616168 9.1914234 11.3813496 - O -0.3004059 6.0703869 12.0667982 - H -0.5079198 7.0468936 12.1248798 - H -0.2767875 5.7911372 11.1068697 - O -4.3408980 12.7777691 14.3622379 - H -3.4318342 12.6518497 13.9650621 - H -4.4499173 12.1662073 15.1458874 - O 4.7126236 5.5571766 11.3602505 - H 5.4878426 5.6298470 11.9877510 - H 3.8742359 5.8277206 11.8334446 - O -2.1652689 14.6161203 5.2513599 - H -3.0460997 14.3701534 5.6558824 - H -1.9889263 14.0342007 4.4574618 - O 2.9041348 7.0950880 6.5329180 - H 3.6827643 6.6186376 6.1245899 - H 2.1784940 6.4369154 6.7335548 - O 3.9198978 12.8438988 10.6756077 - H 4.3546219 11.9436188 10.6982527 - H 4.5107994 13.5109138 11.1293993 - O -5.3532548 5.1576982 5.4462047 - H -5.5490012 4.8741031 6.3849583 - H -5.1693845 4.3503237 4.8855457 - O -0.5535475 10.3049374 4.9725299 - H 0.3018571 10.2931786 5.4903574 - H -0.4797358 9.6832561 4.1927452 - O 0.5727751 14.3089342 13.9782896 - H 0.8460187 13.4441490 13.5569992 - H 0.1624043 14.9021454 13.2856874 - O 2.3442979 10.4599943 13.5841322 - H 2.1563275 9.7349043 12.9216270 - H 1.9710603 10.2022018 14.4753323 - O -0.2622731 6.9948044 5.5872231 - H -0.6913587 6.0989609 5.4716778 - H 0.0014073 7.3559747 4.6927795 - O -5.6632404 10.1024332 10.6032495 - H -6.3637810 9.4722929 10.9381628 - H -4.7622814 9.7896605 10.9039927 - O -2.9242394 6.4652576 12.8252525 - H -1.9722326 6.1594419 12.8379345 - H -3.2092657 6.7064552 13.7529297 - O -2.0302980 12.4015942 13.4214668 - H -1.5756495 11.7033844 13.9744577 - H -1.8220474 12.2494116 12.4553022 - O 1.3213593 14.4261112 7.0703359 - H 0.7601234 13.6457233 7.3460369 - H 1.0053859 14.7678089 6.1852350 - O -0.1841894 12.0016727 10.9267702 - H 0.6093670 12.2247238 11.4929123 - H -0.0072237 11.1561260 10.4230509 - O -4.6945047 9.8112965 4.2831526 - H -4.3794165 10.0585594 5.1994386 - H -5.6535182 10.0744705 4.1781149 - O -3.5061288 8.8938408 11.9497442 - H -3.2866402 7.9304953 12.1039867 - H -3.9480090 9.2696142 12.7643223 - O 2.7793756 10.9986916 8.5599728 - H 3.3114128 10.5182304 9.2571774 - H 3.1046073 11.9412022 8.4831791 - O -4.0865636 11.1746607 6.7265511 - H -4.8221807 11.2959433 7.3930035 - H -3.2178853 11.0543518 7.2070971 - O -0.7759274 12.7293386 7.4058762 - H -1.0481224 11.7740908 7.2900691 - H -1.3633324 13.3135719 6.8458519 - O 3.9588163 13.7845688 7.9745941 - H 3.0232153 14.1036015 7.8233652 - H 4.1363449 13.7259970 8.9569654 - O -0.2833094 7.3106070 8.1992188 - H -0.3416132 6.4751225 8.7456322 - H -0.0631971 7.0751295 7.2525921 - O 10.4102669 -0.3260423 9.7340422 - H 10.8866730 0.3503118 9.1722755 - H 10.1947546 -1.1288455 9.1781082 - O 13.2036915 -2.6194429 9.1903267 - H 14.1200733 -2.9181702 9.4567986 - H 13.1584301 -2.5299318 8.1953697 - O 12.0721521 -1.6357466 11.7030058 - H 12.2815771 -1.9562308 10.7791920 - H 12.0140762 -2.4187474 12.3223095 - O 11.8247738 2.8916209 12.5439653 - H 12.4236345 3.1396165 11.7824774 - H 12.1021805 2.0036089 12.9106817 - O 9.6808109 4.5323505 9.5891285 - H 9.2520742 4.1373515 8.7766256 - H 9.9084892 3.8027275 10.2339640 - O 8.2208652 0.1063547 7.4038653 - H 8.5910625 -0.6276242 7.9732766 - H 8.6601248 0.0853202 6.5057511 - O 11.6095486 0.0300564 6.3376632 - H 11.8780298 -0.9211178 6.4899330 - H 12.0111160 0.6076388 7.0483971 - O 12.6792173 -3.8328180 13.3768492 - H 13.3787384 -3.9851115 14.0750446 - H 11.8909912 -4.4199867 13.5610590 - O 9.2079582 -0.7039469 12.2993460 - H 8.2719278 -0.3531801 12.2708797 - H 9.6033831 -0.6735763 11.3813496 - O 9.5645943 -3.7946129 12.0667982 - H 9.3570795 -2.8181062 12.1248798 - H 9.5882120 -4.0738626 11.1068697 - O 5.5241017 2.9127693 14.3622379 - H 6.4331656 2.7868502 13.9650621 - H 5.4150825 2.3012078 15.1458874 - O 14.5776234 -4.3078232 11.3602505 - H 15.3528423 -4.2351527 11.9877510 - H 13.7392359 -4.0372791 11.8334446 - O 7.6997309 4.7511206 5.2513599 - H 6.8189001 4.5051541 5.6558824 - H 7.8760734 4.1692009 4.4574618 - O 12.7691345 -2.7699120 6.5329180 - H 13.5477638 -3.2463622 6.1245899 - H 12.0434933 -3.4280844 6.7335548 - O 13.7848978 2.9788985 10.6756077 - H 14.2196217 2.0786192 10.6982527 - H 14.3757992 3.6459136 11.1293993 - O 4.5117450 -4.7073016 5.4462047 - H 4.3159986 -4.9908967 6.3849583 - H 4.6956153 -5.5146761 4.8855457 - O 9.3114519 0.4399378 4.9725299 - H 10.1668568 0.4281786 5.4903574 - H 9.3852644 -0.1817439 4.1927452 - O 10.4377747 4.4439344 13.9782896 - H 10.7110186 3.5791492 13.5569992 - H 10.0274038 5.0371451 13.2856874 - O 12.2092972 0.5949942 13.5841322 - H 12.0213270 -0.1300955 12.9216270 - H 11.8360596 0.3372025 14.4753323 - O 9.6027269 -2.8701954 5.5872231 - H 9.1736412 -3.7660389 5.4716778 - H 9.8664074 -2.5090251 4.6927795 - O 4.2017593 0.2374333 10.6032495 - H 3.5012188 -0.3927068 10.9381628 - H 5.1027184 -0.0753395 10.9039927 - O 6.9407606 -3.3997424 12.8252525 - H 7.8927670 -3.7055576 12.8379345 - H 6.6557341 -3.1585443 13.7529297 - O 7.8347015 2.5365939 13.4214668 - H 8.2893505 1.8383847 13.9744577 - H 8.0429525 2.3844121 12.4553022 - O 11.1863594 4.5611110 7.0703359 - H 10.6251230 3.7807238 7.3460369 - H 10.8703861 4.9028096 6.1852350 - O 9.6808100 2.1366735 10.9267702 - H 10.4743671 2.3597240 11.4929123 - H 9.8577757 1.2911261 10.4230509 - O 5.1704950 -0.0537037 4.2831526 - H 5.4855833 0.1935600 5.1994386 - H 4.2114816 0.2094709 4.1781149 - O 6.3588710 -0.9711588 11.9497442 - H 6.5783596 -1.9345045 12.1039867 - H 5.9169908 -0.5953859 12.7643223 - O 12.6443748 1.1336914 8.5599728 - H 13.1764126 0.6532306 9.2571774 - H 12.9696074 2.0762029 8.4831791 - O 5.7784362 1.3096608 6.7265511 - H 5.0428190 1.4309431 7.3930035 - H 6.6471148 1.1893522 7.2070971 - O 9.0890722 2.8643389 7.4058762 - H 8.8168774 1.9090906 7.2900691 - H 8.5016670 3.4485724 6.8458519 - O 13.8238163 3.9195695 7.9745941 - H 12.8882151 4.2386012 7.8233652 - H 14.0013447 3.8609974 8.9569654 - O 9.5816908 -2.5543928 8.1992188 - H 9.5233870 -3.3898771 8.7456322 - H 9.8018026 -2.7898705 7.2525921 - O 10.4102669 9.5389576 9.7340422 - H 10.8866730 10.2153111 9.1722755 - H 10.1947546 8.7361546 9.1781082 - O 13.2036915 7.2455568 9.1903267 - H 14.1200733 6.9468298 9.4567986 - H 13.1584301 7.3350677 8.1953697 - O 12.0721521 8.2292528 11.7030058 - H 12.2815771 7.9087691 10.7791920 - H 12.0140762 7.4462523 12.3223095 - O 11.8247738 12.7566204 12.5439653 - H 12.4236345 13.0046158 11.7824774 - H 12.1021805 11.8686085 12.9106817 - O 9.6808109 14.3973503 9.5891285 - H 9.2520742 14.0023518 8.7766256 - H 9.9084892 13.6677275 10.2339640 - O 8.2208652 9.9713545 7.4038653 - H 8.5910625 9.2373753 7.9732766 - H 8.6601248 9.9503202 6.5057511 - O 11.6095486 9.8950558 6.3376632 - H 11.8780298 8.9438820 6.4899330 - H 12.0111160 10.4726381 7.0483971 - O 12.6792173 6.0321817 13.3768492 - H 13.3787384 5.8798885 14.0750446 - H 11.8909912 5.4450130 13.5610590 - O 9.2079582 9.1610527 12.2993460 - H 8.2719278 9.5118198 12.2708797 - H 9.6033831 9.1914234 11.3813496 - O 9.5645943 6.0703869 12.0667982 - H 9.3570795 7.0468936 12.1248798 - H 9.5882120 5.7911372 11.1068697 - O 5.5241017 12.7777691 14.3622379 - H 6.4331656 12.6518497 13.9650621 - H 5.4150825 12.1662073 15.1458874 - O 14.5776234 5.5571766 11.3602505 - H 15.3528423 5.6298470 11.9877510 - H 13.7392359 5.8277206 11.8334446 - O 7.6997309 14.6161203 5.2513599 - H 6.8189001 14.3701534 5.6558824 - H 7.8760734 14.0342007 4.4574618 - O 12.7691345 7.0950880 6.5329180 - H 13.5477638 6.6186376 6.1245899 - H 12.0434933 6.4369154 6.7335548 - O 13.7848978 12.8438988 10.6756077 - H 14.2196217 11.9436188 10.6982527 - H 14.3757992 13.5109138 11.1293993 - O 9.3114519 10.3049374 4.9725299 - H 10.1668568 10.2931786 5.4903574 - H 9.3852644 9.6832561 4.1927452 - O 10.4377747 14.3089342 13.9782896 - H 10.7110186 13.4441490 13.5569992 - H 10.0274038 14.9021454 13.2856874 - O 12.2092972 10.4599943 13.5841322 - H 12.0213270 9.7349043 12.9216270 - H 11.8360596 10.2022018 14.4753323 - O 9.6027269 6.9948044 5.5872231 - H 9.1736412 6.0989609 5.4716778 - H 9.8664074 7.3559747 4.6927795 - O 4.2017593 10.1024332 10.6032495 - H 3.5012188 9.4722929 10.9381628 - H 5.1027184 9.7896605 10.9039927 - O 6.9407606 6.4652576 12.8252525 - H 7.8927670 6.1594419 12.8379345 - H 6.6557341 6.7064552 13.7529297 - O 7.8347015 12.4015942 13.4214668 - H 8.2893505 11.7033844 13.9744577 - H 8.0429525 12.2494116 12.4553022 - O 11.1863594 14.4261112 7.0703359 - H 10.6251230 13.6457233 7.3460369 - H 10.8703861 14.7678089 6.1852350 - O 9.6808100 12.0016727 10.9267702 - H 10.4743671 12.2247238 11.4929123 - H 9.8577757 11.1561260 10.4230509 - O 5.1704950 9.8112965 4.2831526 - H 5.4855833 10.0585594 5.1994386 - H 4.2114816 10.0744705 4.1781149 - O 6.3588710 8.8938408 11.9497442 - H 6.5783596 7.9304953 12.1039867 - H 5.9169908 9.2696142 12.7643223 - O 12.6443748 10.9986916 8.5599728 - H 13.1764126 10.5182304 9.2571774 - H 12.9696074 11.9412022 8.4831791 - O 5.7784362 11.1746607 6.7265511 - H 5.0428190 11.2959433 7.3930035 - H 6.6471148 11.0543518 7.2070971 - O 9.0890722 12.7293386 7.4058762 - H 8.8168774 11.7740908 7.2900691 - H 8.5016670 13.3135719 6.8458519 - O 13.8238163 13.7845688 7.9745941 - H 12.8882151 14.1036015 7.8233652 - H 14.0013447 13.7259970 8.9569654 - F2 4.6117450 5.3576982 5.5462047 - F3 9.4316908 7.1106070 8.0992188 - &END COORD &END SUBSYS - &END FORCE_EVAL - &FORCE_EVAL +&END FORCE_EVAL + +&FORCE_EVAL METHOD FIST &MM &FORCEFIELD @@ -1698,7 +1751,7 @@ ATOM H CHARGE 0.4238 &END CHARGE - &CHARGE + &CHARGE ATOM F2 CHARGE 3.0000 &END CHARGE @@ -1708,903 +1761,855 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES - &LENNARD-JONES - atoms F3 O + &LENNARD-JONES + ATOMS F3 O EPSILON 35.651 + RCUT 11.4 SIGMA 2.6366 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms F3 F3 + ATOMS F3 F3 EPSILON 16.254 - SIGMA 2.2 RCUT 11.4 + SIGMA 2.2 &END LENNARD-JONES &LENNARD-JONES - atoms F2 F3 + ATOMS F2 F3 EPSILON 16.254 - SIGMA 2.2 RCUT 11.4 + SIGMA 2.2 &END LENNARD-JONES &LENNARD-JONES - atoms F3 H + ATOMS F3 H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &LENNARD-JONES - atoms F2 O + ATOMS F2 O EPSILON 35.651 + RCUT 11.4 SIGMA 2.6366 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms F2 F2 + ATOMS F2 F2 EPSILON 16.254 - SIGMA 2.2 RCUT 11.4 + SIGMA 2.2 &END LENNARD-JONES &LENNARD-JONES - atoms F2 H + ATOMS F2 H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD &END POISSON &END MM &SUBSYS + &CELL + ABC 19.7299995 19.7299995 19.7299995 + &END CELL + &COORD + O 0.5452667 -0.3260423 -0.1309573 + H 1.0216732 0.3503118 -0.6927247 + H 0.3297549 -1.1288455 -0.6868913 + O 3.3386919 -2.6194429 -0.6746731 + H 4.2550735 -2.9181702 -0.4082008 + H 3.2934303 -2.5299318 -1.6696303 + O 2.2071524 -1.6357466 1.8380059 + H 2.4165771 -1.9562308 0.9141922 + H 2.1490760 -2.4187474 2.4573100 + O 1.9597735 2.8916209 2.6789658 + H 2.5586348 3.1396165 1.9174778 + H 2.2371807 2.0036089 3.0456822 + O -0.1841888 4.5323505 -0.2758712 + H -0.6129253 4.1373515 -1.0883744 + H 0.0434898 3.8027275 0.3689646 + O -1.6441346 0.1063547 -2.4611344 + H -1.2739372 -0.6276242 -1.8917230 + H -1.2048746 0.0853202 -3.3592486 + O 1.7445489 0.0300564 -3.5273366 + H 2.0130303 -0.9211178 -3.3750668 + H 2.1461165 0.6076388 -2.8166027 + O 2.8142173 -3.8328180 3.5118492 + H 3.5137391 -3.9851115 4.2100444 + H 2.0259912 -4.4199867 3.6960592 + O -0.6570415 -0.7039469 2.4343464 + H -1.5930719 -0.3531801 2.4058805 + H -0.2616168 -0.6735763 1.5163500 + O -0.3004059 -3.7946129 2.2017982 + H -0.5079198 -2.8181062 2.2598798 + H -0.2767875 -4.0738626 1.2418698 + O -4.3408980 2.9127693 4.4972377 + H -3.4318342 2.7868502 4.1000624 + H -4.4499173 2.3012078 5.2808881 + O 4.7126236 -4.3078232 1.4952512 + H 5.4878426 -4.2351527 2.1227508 + H 3.8742359 -4.0372791 1.9684451 + O -2.1652689 4.7511206 -4.6136398 + H -3.0460997 4.5051541 -4.2091174 + H -1.9889263 4.1692009 -5.4075379 + O 2.9041348 -2.7699120 -3.3320818 + H 3.6827643 -3.2463622 -3.7404099 + H 2.1784940 -3.4280844 -3.1314447 + O 3.9198978 2.9788985 0.8106084 + H 4.3546219 2.0786192 0.8332528 + H 4.5107994 3.6459136 1.2643998 + O -5.3532548 -4.7073016 -4.4187951 + H -5.5490012 -4.9908967 -3.4800417 + H -5.1693845 -5.5146761 -4.9794540 + O -0.5535475 0.4399378 -4.8924699 + H 0.3018571 0.4281786 -4.3746424 + H -0.4797358 -0.1817439 -5.6722546 + O 0.5727751 4.4439344 4.1132898 + H 0.8460187 3.5791492 3.6919999 + H 0.1624043 5.0371451 3.4206879 + O 2.3442979 0.5949942 3.7191322 + H 2.1563275 -0.1300955 3.0566273 + H 1.9710603 0.3372025 4.6103325 + O -0.2622731 -2.8701954 -4.2777767 + H -0.6913587 -3.7660389 -4.3933220 + H 0.0014073 -2.5090251 -5.1722202 + O -5.6632404 0.2374333 0.7382495 + H -6.3637810 -0.3927068 1.0731629 + H -4.7622814 -0.0753395 1.0389931 + O -2.9242394 -3.3997424 2.9602532 + H -1.9722326 -3.7055576 2.9729347 + H -3.2092657 -3.1585443 3.8879302 + O -2.0302980 2.5365939 3.5564666 + H -1.5756495 1.8383847 4.1094580 + H -1.8220474 2.3844121 2.5903025 + O 1.3213593 4.5611110 -2.7946639 + H 0.7601234 3.7807238 -2.5189631 + H 1.0053859 4.9028096 -3.6797647 + O -0.1841894 2.1366735 1.0617703 + H 0.6093670 2.3597240 1.6279130 + H -0.0072237 1.2911261 0.5580508 + O -4.6945047 -0.0537037 -5.5818472 + H -4.3794165 0.1935600 -4.6655612 + H -5.6535182 0.2094709 -5.6868849 + O -3.5061288 -0.9711588 2.0847447 + H -3.2866402 -1.9345045 2.2389865 + H -3.9480090 -0.5953859 2.8993227 + O 2.7793756 1.1336914 -1.3050275 + H 3.3114128 0.6532306 -0.6078227 + H 3.1046073 2.0762029 -1.3818203 + O -4.0865636 1.3096608 -3.1384490 + H -4.8221807 1.4309431 -2.4719965 + H -3.2178853 1.1893522 -2.6579030 + O -0.7759274 2.8643389 -2.4591238 + H -1.0481224 1.9090906 -2.5749307 + H -1.3633324 3.4485724 -3.0191481 + O 3.9588163 3.9195695 -1.8904058 + H 3.0232153 4.2386012 -2.0416343 + H 4.1363449 3.8609974 -0.9080343 + O -0.2833094 -2.5543928 -1.6657813 + H -0.3416132 -3.3898771 -1.1193681 + H -0.0631971 -2.7898705 -2.6124077 + O 10.4102669 -0.3260423 -0.1309573 + H 10.8866730 0.3503118 -0.6927247 + H 10.1947546 -1.1288455 -0.6868913 + O 13.2036915 -2.6194429 -0.6746731 + H 14.1200733 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-0.0537037 -5.5818472 - H 5.4855833 0.1935600 -4.6655612 - H 4.2114816 0.2094709 -5.6868849 - O 6.3588710 -0.9711588 2.0847447 - H 6.5783596 -1.9345045 2.2389865 - H 5.9169908 -0.5953859 2.8993227 - O 12.6443748 1.1336914 -1.3050275 - H 13.1764126 0.6532306 -0.6078227 - H 12.9696074 2.0762029 -1.3818203 - O 5.7784362 1.3096608 -3.1384490 - H 5.0428190 1.4309431 -2.4719965 - H 6.6471148 1.1893522 -2.6579030 - O 9.0890722 2.8643389 -2.4591238 - H 8.8168774 1.9090906 -2.5749307 - H 8.5016670 3.4485724 -3.0191481 - O 13.8238163 3.9195695 -1.8904058 - H 12.8882151 4.2386012 -2.0416343 - H 14.0013447 3.8609974 -0.9080343 - O 9.5816908 -2.5543928 -1.6657813 - H 9.5233870 -3.3898771 -1.1193681 - H 9.8018026 -2.7898705 -2.6124077 - O 0.5452667 9.5389576 -0.1309573 - H 1.0216732 10.2153111 -0.6927247 - H 0.3297549 8.7361546 -0.6868913 - O 3.3386919 7.2455568 -0.6746731 - H 4.2550735 6.9468298 -0.4082008 - H 3.2934303 7.3350677 -1.6696303 - O 2.2071524 8.2292528 1.8380059 - H 2.4165771 7.9087691 0.9141922 - H 2.1490760 7.4462523 2.4573100 - O 1.9597735 12.7566204 2.6789658 - H 2.5586348 13.0046158 1.9174778 - H 2.2371807 11.8686085 3.0456822 - O -0.1841888 14.3973503 -0.2758712 - H -0.6129253 14.0023518 -1.0883744 - H 0.0434898 13.6677275 0.3689646 - O -1.6441346 9.9713545 -2.4611344 - H -1.2739372 9.2373753 -1.8917230 - H -1.2048746 9.9503202 -3.3592486 - O 1.7445489 9.8950558 -3.5273366 - H 2.0130303 8.9438820 -3.3750668 - H 2.1461165 10.4726381 -2.8166027 - O 2.8142173 6.0321817 3.5118492 - H 3.5137391 5.8798885 4.2100444 - H 2.0259912 5.4450130 3.6960592 - O -0.6570415 9.1610527 2.4343464 - H -1.5930719 9.5118198 2.4058805 - H -0.2616168 9.1914234 1.5163500 - O -0.3004059 6.0703869 2.2017982 - H -0.5079198 7.0468936 2.2598798 - H -0.2767875 5.7911372 1.2418698 - O -4.3408980 12.7777691 4.4972377 - H -3.4318342 12.6518497 4.1000624 - H -4.4499173 12.1662073 5.2808881 - O 4.7126236 5.5571766 1.4952512 - H 5.4878426 5.6298470 2.1227508 - H 3.8742359 5.8277206 1.9684451 - O -2.1652689 14.6161203 -4.6136398 - H -3.0460997 14.3701534 -4.2091174 - H -1.9889263 14.0342007 -5.4075379 - O 2.9041348 7.0950880 -3.3320818 - H 3.6827643 6.6186376 -3.7404099 - H 2.1784940 6.4369154 -3.1314447 - O 3.9198978 12.8438988 0.8106084 - H 4.3546219 11.9436188 0.8332528 - H 4.5107994 13.5109138 1.2643998 - O -5.3532548 5.1576982 -4.4187951 - H -5.5490012 4.8741031 -3.4800417 - H -5.1693845 4.3503237 -4.9794540 - O -0.5535475 10.3049374 -4.8924699 - H 0.3018571 10.2931786 -4.3746424 - H -0.4797358 9.6832561 -5.6722546 - O 0.5727751 14.3089342 4.1132898 - H 0.8460187 13.4441490 3.6919999 - H 0.1624043 14.9021454 3.4206879 - O 2.3442979 10.4599943 3.7191322 - H 2.1563275 9.7349043 3.0566273 - H 1.9710603 10.2022018 4.6103325 - O -0.2622731 6.9948044 -4.2777767 - H -0.6913587 6.0989609 -4.3933220 - H 0.0014073 7.3559747 -5.1722202 - O -5.6632404 10.1024332 0.7382495 - H -6.3637810 9.4722929 1.0731629 - H -4.7622814 9.7896605 1.0389931 - O -2.9242394 6.4652576 2.9602532 - H -1.9722326 6.1594419 2.9729347 - H -3.2092657 6.7064552 3.8879302 - O -2.0302980 12.4015942 3.5564666 - H -1.5756495 11.7033844 4.1094580 - H -1.8220474 12.2494116 2.5903025 - O 1.3213593 14.4261112 -2.7946639 - H 0.7601234 13.6457233 -2.5189631 - H 1.0053859 14.7678089 -3.6797647 - O -0.1841894 12.0016727 1.0617703 - H 0.6093670 12.2247238 1.6279130 - H -0.0072237 11.1561260 0.5580508 - O -4.6945047 9.8112965 -5.5818472 - H -4.3794165 10.0585594 -4.6655612 - H -5.6535182 10.0744705 -5.6868849 - O -3.5061288 8.8938408 2.0847447 - H -3.2866402 7.9304953 2.2389865 - H -3.9480090 9.2696142 2.8993227 - O 2.7793756 10.9986916 -1.3050275 - H 3.3114128 10.5182304 -0.6078227 - H 3.1046073 11.9412022 -1.3818203 - O -4.0865636 11.1746607 -3.1384490 - H -4.8221807 11.2959433 -2.4719965 - H -3.2178853 11.0543518 -2.6579030 - O -0.7759274 12.7293386 -2.4591238 - H -1.0481224 11.7740908 -2.5749307 - H -1.3633324 13.3135719 -3.0191481 - O 3.9588163 13.7845688 -1.8904058 - H 3.0232153 14.1036015 -2.0416343 - H 4.1363449 13.7259970 -0.9080343 - O -0.2833094 7.3106070 -1.6657813 - H -0.3416132 6.4751225 -1.1193681 - H -0.0631971 7.0751295 -2.6124077 - O 0.5452667 -0.3260423 9.7340422 - H 1.0216732 0.3503118 9.1722755 - H 0.3297549 -1.1288455 9.1781082 - O 3.3386919 -2.6194429 9.1903267 - H 4.2550735 -2.9181702 9.4567986 - H 3.2934303 -2.5299318 8.1953697 - O 2.2071524 -1.6357466 11.7030058 - H 2.4165771 -1.9562308 10.7791920 - H 2.1490760 -2.4187474 12.3223095 - O 1.9597735 2.8916209 12.5439653 - H 2.5586348 3.1396165 11.7824774 - H 2.2371807 2.0036089 12.9106817 - O -0.1841888 4.5323505 9.5891285 - H -0.6129253 4.1373515 8.7766256 - H 0.0434898 3.8027275 10.2339640 - O -1.6441346 0.1063547 7.4038653 - H -1.2739372 -0.6276242 7.9732766 - H -1.2048746 0.0853202 6.5057511 - O 1.7445489 0.0300564 6.3376632 - H 2.0130303 -0.9211178 6.4899330 - H 2.1461165 0.6076388 7.0483971 - O 2.8142173 -3.8328180 13.3768492 - H 3.5137391 -3.9851115 14.0750446 - H 2.0259912 -4.4199867 13.5610590 - O -0.6570415 -0.7039469 12.2993460 - H -1.5930719 -0.3531801 12.2708797 - H -0.2616168 -0.6735763 11.3813496 - O -0.3004059 -3.7946129 12.0667982 - H -0.5079198 -2.8181062 12.1248798 - H -0.2767875 -4.0738626 11.1068697 - O -4.3408980 2.9127693 14.3622379 - H -3.4318342 2.7868502 13.9650621 - H -4.4499173 2.3012078 15.1458874 - O 4.7126236 -4.3078232 11.3602505 - H 5.4878426 -4.2351527 11.9877510 - H 3.8742359 -4.0372791 11.8334446 - O -2.1652689 4.7511206 5.2513599 - H -3.0460997 4.5051541 5.6558824 - H -1.9889263 4.1692009 4.4574618 - O 2.9041348 -2.7699120 6.5329180 - H 3.6827643 -3.2463622 6.1245899 - H 2.1784940 -3.4280844 6.7335548 - O 3.9198978 2.9788985 10.6756077 - H 4.3546219 2.0786192 10.6982527 - H 4.5107994 3.6459136 11.1293993 - O -5.3532548 -4.7073016 5.4462047 - H -5.5490012 -4.9908967 6.3849583 - H -5.1693845 -5.5146761 4.8855457 - O -0.5535475 0.4399378 4.9725299 - H 0.3018571 0.4281786 5.4903574 - H -0.4797358 -0.1817439 4.1927452 - O 0.5727751 4.4439344 13.9782896 - H 0.8460187 3.5791492 13.5569992 - H 0.1624043 5.0371451 13.2856874 - O 2.3442979 0.5949942 13.5841322 - H 2.1563275 -0.1300955 12.9216270 - H 1.9710603 0.3372025 14.4753323 - O -0.2622731 -2.8701954 5.5872231 - H -0.6913587 -3.7660389 5.4716778 - H 0.0014073 -2.5090251 4.6927795 - O -5.6632404 0.2374333 10.6032495 - H -6.3637810 -0.3927068 10.9381628 - H -4.7622814 -0.0753395 10.9039927 - O -2.9242394 -3.3997424 12.8252525 - H -1.9722326 -3.7055576 12.8379345 - H -3.2092657 -3.1585443 13.7529297 - O -2.0302980 2.5365939 13.4214668 - H -1.5756495 1.8383847 13.9744577 - H -1.8220474 2.3844121 12.4553022 - O 1.3213593 4.5611110 7.0703359 - H 0.7601234 3.7807238 7.3460369 - H 1.0053859 4.9028096 6.1852350 - O -0.1841894 2.1366735 10.9267702 - H 0.6093670 2.3597240 11.4929123 - H -0.0072237 1.2911261 10.4230509 - O -4.6945047 -0.0537037 4.2831526 - H -4.3794165 0.1935600 5.1994386 - H -5.6535182 0.2094709 4.1781149 - O -3.5061288 -0.9711588 11.9497442 - H -3.2866402 -1.9345045 12.1039867 - H -3.9480090 -0.5953859 12.7643223 - O 2.7793756 1.1336914 8.5599728 - H 3.3114128 0.6532306 9.2571774 - H 3.1046073 2.0762029 8.4831791 - O -4.0865636 1.3096608 6.7265511 - H -4.8221807 1.4309431 7.3930035 - H -3.2178853 1.1893522 7.2070971 - O -0.7759274 2.8643389 7.4058762 - H -1.0481224 1.9090906 7.2900691 - H -1.3633324 3.4485724 6.8458519 - O 3.9588163 3.9195695 7.9745941 - H 3.0232153 4.2386012 7.8233652 - H 4.1363449 3.8609974 8.9569654 - O -0.2833094 -2.5543928 8.1992188 - H -0.3416132 -3.3898771 8.7456322 - H -0.0631971 -2.7898705 7.2525921 - O 10.4102669 9.5389576 -0.1309573 - H 10.8866730 10.2153111 -0.6927247 - H 10.1947546 8.7361546 -0.6868913 - O 13.2036915 7.2455568 -0.6746731 - H 14.1200733 6.9468298 -0.4082008 - H 13.1584301 7.3350677 -1.6696303 - O 12.0721521 8.2292528 1.8380059 - H 12.2815771 7.9087691 0.9141922 - H 12.0140762 7.4462523 2.4573100 - O 11.8247738 12.7566204 2.6789658 - H 12.4236345 13.0046158 1.9174778 - H 12.1021805 11.8686085 3.0456822 - O 9.6808109 14.3973503 -0.2758712 - H 9.2520742 14.0023518 -1.0883744 - H 9.9084892 13.6677275 0.3689646 - O 8.2208652 9.9713545 -2.4611344 - H 8.5910625 9.2373753 -1.8917230 - H 8.6601248 9.9503202 -3.3592486 - O 11.6095486 9.8950558 -3.5273366 - H 11.8780298 8.9438820 -3.3750668 - H 12.0111160 10.4726381 -2.8166027 - O 12.6792173 6.0321817 3.5118492 - H 13.3787384 5.8798885 4.2100444 - H 11.8909912 5.4450130 3.6960592 - O 9.2079582 9.1610527 2.4343464 - H 8.2719278 9.5118198 2.4058805 - H 9.6033831 9.1914234 1.5163500 - O 9.5645943 6.0703869 2.2017982 - H 9.3570795 7.0468936 2.2598798 - H 9.5882120 5.7911372 1.2418698 - O 5.5241017 12.7777691 4.4972377 - H 6.4331656 12.6518497 4.1000624 - H 5.4150825 12.1662073 5.2808881 - O 14.5776234 5.5571766 1.4952512 - H 15.3528423 5.6298470 2.1227508 - H 13.7392359 5.8277206 1.9684451 - O 7.6997309 14.6161203 -4.6136398 - H 6.8189001 14.3701534 -4.2091174 - H 7.8760734 14.0342007 -5.4075379 - O 12.7691345 7.0950880 -3.3320818 - H 13.5477638 6.6186376 -3.7404099 - H 12.0434933 6.4369154 -3.1314447 - O 13.7848978 12.8438988 0.8106084 - H 14.2196217 11.9436188 0.8332528 - H 14.3757992 13.5109138 1.2643998 - O 4.5117450 5.1576982 -4.4187951 - H 4.3159986 4.8741031 -3.4800417 - H 4.6956153 4.3503237 -4.9794540 - O 9.3114519 10.3049374 -4.8924699 - H 10.1668568 10.2931786 -4.3746424 - H 9.3852644 9.6832561 -5.6722546 - O 10.4377747 14.3089342 4.1132898 - H 10.7110186 13.4441490 3.6919999 - H 10.0274038 14.9021454 3.4206879 - O 12.2092972 10.4599943 3.7191322 - H 12.0213270 9.7349043 3.0566273 - H 11.8360596 10.2022018 4.6103325 - O 9.6027269 6.9948044 -4.2777767 - H 9.1736412 6.0989609 -4.3933220 - H 9.8664074 7.3559747 -5.1722202 - O 4.2017593 10.1024332 0.7382495 - H 3.5012188 9.4722929 1.0731629 - H 5.1027184 9.7896605 1.0389931 - O 6.9407606 6.4652576 2.9602532 - H 7.8927670 6.1594419 2.9729347 - H 6.6557341 6.7064552 3.8879302 - O 7.8347015 12.4015942 3.5564666 - H 8.2893505 11.7033844 4.1094580 - H 8.0429525 12.2494116 2.5903025 - O 11.1863594 14.4261112 -2.7946639 - H 10.6251230 13.6457233 -2.5189631 - H 10.8703861 14.7678089 -3.6797647 - O 9.6808100 12.0016727 1.0617703 - H 10.4743671 12.2247238 1.6279130 - H 9.8577757 11.1561260 0.5580508 - O 5.1704950 9.8112965 -5.5818472 - H 5.4855833 10.0585594 -4.6655612 - H 4.2114816 10.0744705 -5.6868849 - O 6.3588710 8.8938408 2.0847447 - H 6.5783596 7.9304953 2.2389865 - H 5.9169908 9.2696142 2.8993227 - O 12.6443748 10.9986916 -1.3050275 - H 13.1764126 10.5182304 -0.6078227 - H 12.9696074 11.9412022 -1.3818203 - O 5.7784362 11.1746607 -3.1384490 - H 5.0428190 11.2959433 -2.4719965 - H 6.6471148 11.0543518 -2.6579030 - O 9.0890722 12.7293386 -2.4591238 - H 8.8168774 11.7740908 -2.5749307 - H 8.5016670 13.3135719 -3.0191481 - O 13.8238163 13.7845688 -1.8904058 - H 12.8882151 14.1036015 -2.0416343 - H 14.0013447 13.7259970 -0.9080343 - O 9.5816908 7.3106070 -1.6657813 - H 9.5233870 6.4751225 -1.1193681 - H 9.8018026 7.0751295 -2.6124077 - O 0.5452667 9.5389576 9.7340422 - H 1.0216732 10.2153111 9.1722755 - H 0.3297549 8.7361546 9.1781082 - O 3.3386919 7.2455568 9.1903267 - H 4.2550735 6.9468298 9.4567986 - H 3.2934303 7.3350677 8.1953697 - O 2.2071524 8.2292528 11.7030058 - H 2.4165771 7.9087691 10.7791920 - H 2.1490760 7.4462523 12.3223095 - O 1.9597735 12.7566204 12.5439653 - H 2.5586348 13.0046158 11.7824774 - H 2.2371807 11.8686085 12.9106817 - O -0.1841888 14.3973503 9.5891285 - H -0.6129253 14.0023518 8.7766256 - H 0.0434898 13.6677275 10.2339640 - O -1.6441346 9.9713545 7.4038653 - H -1.2739372 9.2373753 7.9732766 - H -1.2048746 9.9503202 6.5057511 - O 1.7445489 9.8950558 6.3376632 - H 2.0130303 8.9438820 6.4899330 - H 2.1461165 10.4726381 7.0483971 - O 2.8142173 6.0321817 13.3768492 - H 3.5137391 5.8798885 14.0750446 - H 2.0259912 5.4450130 13.5610590 - O -0.6570415 9.1610527 12.2993460 - H -1.5930719 9.5118198 12.2708797 - H -0.2616168 9.1914234 11.3813496 - O -0.3004059 6.0703869 12.0667982 - H -0.5079198 7.0468936 12.1248798 - H -0.2767875 5.7911372 11.1068697 - O -4.3408980 12.7777691 14.3622379 - H -3.4318342 12.6518497 13.9650621 - H -4.4499173 12.1662073 15.1458874 - O 4.7126236 5.5571766 11.3602505 - H 5.4878426 5.6298470 11.9877510 - H 3.8742359 5.8277206 11.8334446 - O -2.1652689 14.6161203 5.2513599 - H -3.0460997 14.3701534 5.6558824 - H -1.9889263 14.0342007 4.4574618 - O 2.9041348 7.0950880 6.5329180 - H 3.6827643 6.6186376 6.1245899 - H 2.1784940 6.4369154 6.7335548 - O 3.9198978 12.8438988 10.6756077 - H 4.3546219 11.9436188 10.6982527 - H 4.5107994 13.5109138 11.1293993 - O -5.3532548 5.1576982 5.4462047 - H -5.5490012 4.8741031 6.3849583 - H -5.1693845 4.3503237 4.8855457 - O -0.5535475 10.3049374 4.9725299 - H 0.3018571 10.2931786 5.4903574 - H -0.4797358 9.6832561 4.1927452 - O 0.5727751 14.3089342 13.9782896 - H 0.8460187 13.4441490 13.5569992 - H 0.1624043 14.9021454 13.2856874 - O 2.3442979 10.4599943 13.5841322 - H 2.1563275 9.7349043 12.9216270 - H 1.9710603 10.2022018 14.4753323 - O -0.2622731 6.9948044 5.5872231 - H -0.6913587 6.0989609 5.4716778 - H 0.0014073 7.3559747 4.6927795 - O -5.6632404 10.1024332 10.6032495 - H -6.3637810 9.4722929 10.9381628 - H -4.7622814 9.7896605 10.9039927 - O -2.9242394 6.4652576 12.8252525 - H -1.9722326 6.1594419 12.8379345 - H -3.2092657 6.7064552 13.7529297 - O -2.0302980 12.4015942 13.4214668 - H -1.5756495 11.7033844 13.9744577 - H -1.8220474 12.2494116 12.4553022 - O 1.3213593 14.4261112 7.0703359 - H 0.7601234 13.6457233 7.3460369 - H 1.0053859 14.7678089 6.1852350 - O -0.1841894 12.0016727 10.9267702 - H 0.6093670 12.2247238 11.4929123 - H -0.0072237 11.1561260 10.4230509 - O -4.6945047 9.8112965 4.2831526 - H -4.3794165 10.0585594 5.1994386 - H -5.6535182 10.0744705 4.1781149 - O -3.5061288 8.8938408 11.9497442 - H -3.2866402 7.9304953 12.1039867 - H -3.9480090 9.2696142 12.7643223 - O 2.7793756 10.9986916 8.5599728 - H 3.3114128 10.5182304 9.2571774 - H 3.1046073 11.9412022 8.4831791 - O -4.0865636 11.1746607 6.7265511 - H -4.8221807 11.2959433 7.3930035 - H -3.2178853 11.0543518 7.2070971 - O -0.7759274 12.7293386 7.4058762 - H -1.0481224 11.7740908 7.2900691 - H -1.3633324 13.3135719 6.8458519 - O 3.9588163 13.7845688 7.9745941 - H 3.0232153 14.1036015 7.8233652 - H 4.1363449 13.7259970 8.9569654 - O -0.2833094 7.3106070 8.1992188 - H -0.3416132 6.4751225 8.7456322 - H -0.0631971 7.0751295 7.2525921 - O 10.4102669 -0.3260423 9.7340422 - H 10.8866730 0.3503118 9.1722755 - H 10.1947546 -1.1288455 9.1781082 - O 13.2036915 -2.6194429 9.1903267 - H 14.1200733 -2.9181702 9.4567986 - H 13.1584301 -2.5299318 8.1953697 - O 12.0721521 -1.6357466 11.7030058 - H 12.2815771 -1.9562308 10.7791920 - H 12.0140762 -2.4187474 12.3223095 - O 11.8247738 2.8916209 12.5439653 - H 12.4236345 3.1396165 11.7824774 - H 12.1021805 2.0036089 12.9106817 - O 9.6808109 4.5323505 9.5891285 - H 9.2520742 4.1373515 8.7766256 - H 9.9084892 3.8027275 10.2339640 - O 8.2208652 0.1063547 7.4038653 - H 8.5910625 -0.6276242 7.9732766 - H 8.6601248 0.0853202 6.5057511 - O 11.6095486 0.0300564 6.3376632 - H 11.8780298 -0.9211178 6.4899330 - H 12.0111160 0.6076388 7.0483971 - O 12.6792173 -3.8328180 13.3768492 - H 13.3787384 -3.9851115 14.0750446 - H 11.8909912 -4.4199867 13.5610590 - O 9.2079582 -0.7039469 12.2993460 - H 8.2719278 -0.3531801 12.2708797 - H 9.6033831 -0.6735763 11.3813496 - O 9.5645943 -3.7946129 12.0667982 - H 9.3570795 -2.8181062 12.1248798 - H 9.5882120 -4.0738626 11.1068697 - O 5.5241017 2.9127693 14.3622379 - H 6.4331656 2.7868502 13.9650621 - H 5.4150825 2.3012078 15.1458874 - O 14.5776234 -4.3078232 11.3602505 - H 15.3528423 -4.2351527 11.9877510 - H 13.7392359 -4.0372791 11.8334446 - O 7.6997309 4.7511206 5.2513599 - H 6.8189001 4.5051541 5.6558824 - H 7.8760734 4.1692009 4.4574618 - O 12.7691345 -2.7699120 6.5329180 - H 13.5477638 -3.2463622 6.1245899 - H 12.0434933 -3.4280844 6.7335548 - O 13.7848978 2.9788985 10.6756077 - H 14.2196217 2.0786192 10.6982527 - H 14.3757992 3.6459136 11.1293993 - O 4.5117450 -4.7073016 5.4462047 - H 4.3159986 -4.9908967 6.3849583 - H 4.6956153 -5.5146761 4.8855457 - O 9.3114519 0.4399378 4.9725299 - H 10.1668568 0.4281786 5.4903574 - H 9.3852644 -0.1817439 4.1927452 - O 10.4377747 4.4439344 13.9782896 - H 10.7110186 3.5791492 13.5569992 - H 10.0274038 5.0371451 13.2856874 - O 12.2092972 0.5949942 13.5841322 - H 12.0213270 -0.1300955 12.9216270 - H 11.8360596 0.3372025 14.4753323 - O 9.6027269 -2.8701954 5.5872231 - H 9.1736412 -3.7660389 5.4716778 - H 9.8664074 -2.5090251 4.6927795 - O 4.2017593 0.2374333 10.6032495 - H 3.5012188 -0.3927068 10.9381628 - H 5.1027184 -0.0753395 10.9039927 - O 6.9407606 -3.3997424 12.8252525 - H 7.8927670 -3.7055576 12.8379345 - H 6.6557341 -3.1585443 13.7529297 - O 7.8347015 2.5365939 13.4214668 - H 8.2893505 1.8383847 13.9744577 - H 8.0429525 2.3844121 12.4553022 - O 11.1863594 4.5611110 7.0703359 - H 10.6251230 3.7807238 7.3460369 - H 10.8703861 4.9028096 6.1852350 - O 9.6808100 2.1366735 10.9267702 - H 10.4743671 2.3597240 11.4929123 - H 9.8577757 1.2911261 10.4230509 - O 5.1704950 -0.0537037 4.2831526 - H 5.4855833 0.1935600 5.1994386 - H 4.2114816 0.2094709 4.1781149 - O 6.3588710 -0.9711588 11.9497442 - H 6.5783596 -1.9345045 12.1039867 - H 5.9169908 -0.5953859 12.7643223 - O 12.6443748 1.1336914 8.5599728 - H 13.1764126 0.6532306 9.2571774 - H 12.9696074 2.0762029 8.4831791 - O 5.7784362 1.3096608 6.7265511 - H 5.0428190 1.4309431 7.3930035 - H 6.6471148 1.1893522 7.2070971 - O 9.0890722 2.8643389 7.4058762 - H 8.8168774 1.9090906 7.2900691 - H 8.5016670 3.4485724 6.8458519 - O 13.8238163 3.9195695 7.9745941 - H 12.8882151 4.2386012 7.8233652 - H 14.0013447 3.8609974 8.9569654 - O 9.5816908 -2.5543928 8.1992188 - H 9.5233870 -3.3898771 8.7456322 - H 9.8018026 -2.7898705 7.2525921 - O 10.4102669 9.5389576 9.7340422 - H 10.8866730 10.2153111 9.1722755 - H 10.1947546 8.7361546 9.1781082 - O 13.2036915 7.2455568 9.1903267 - H 14.1200733 6.9468298 9.4567986 - H 13.1584301 7.3350677 8.1953697 - O 12.0721521 8.2292528 11.7030058 - H 12.2815771 7.9087691 10.7791920 - H 12.0140762 7.4462523 12.3223095 - O 11.8247738 12.7566204 12.5439653 - H 12.4236345 13.0046158 11.7824774 - H 12.1021805 11.8686085 12.9106817 - O 9.6808109 14.3973503 9.5891285 - H 9.2520742 14.0023518 8.7766256 - H 9.9084892 13.6677275 10.2339640 - O 8.2208652 9.9713545 7.4038653 - H 8.5910625 9.2373753 7.9732766 - H 8.6601248 9.9503202 6.5057511 - O 11.6095486 9.8950558 6.3376632 - H 11.8780298 8.9438820 6.4899330 - H 12.0111160 10.4726381 7.0483971 - O 12.6792173 6.0321817 13.3768492 - H 13.3787384 5.8798885 14.0750446 - H 11.8909912 5.4450130 13.5610590 - O 9.2079582 9.1610527 12.2993460 - H 8.2719278 9.5118198 12.2708797 - H 9.6033831 9.1914234 11.3813496 - O 9.5645943 6.0703869 12.0667982 - H 9.3570795 7.0468936 12.1248798 - H 9.5882120 5.7911372 11.1068697 - O 5.5241017 12.7777691 14.3622379 - H 6.4331656 12.6518497 13.9650621 - H 5.4150825 12.1662073 15.1458874 - O 14.5776234 5.5571766 11.3602505 - H 15.3528423 5.6298470 11.9877510 - H 13.7392359 5.8277206 11.8334446 - O 7.6997309 14.6161203 5.2513599 - H 6.8189001 14.3701534 5.6558824 - H 7.8760734 14.0342007 4.4574618 - O 12.7691345 7.0950880 6.5329180 - H 13.5477638 6.6186376 6.1245899 - H 12.0434933 6.4369154 6.7335548 - O 13.7848978 12.8438988 10.6756077 - H 14.2196217 11.9436188 10.6982527 - H 14.3757992 13.5109138 11.1293993 - O 9.3114519 10.3049374 4.9725299 - H 10.1668568 10.2931786 5.4903574 - H 9.3852644 9.6832561 4.1927452 - O 10.4377747 14.3089342 13.9782896 - H 10.7110186 13.4441490 13.5569992 - H 10.0274038 14.9021454 13.2856874 - O 12.2092972 10.4599943 13.5841322 - H 12.0213270 9.7349043 12.9216270 - H 11.8360596 10.2022018 14.4753323 - O 9.6027269 6.9948044 5.5872231 - H 9.1736412 6.0989609 5.4716778 - H 9.8664074 7.3559747 4.6927795 - O 4.2017593 10.1024332 10.6032495 - H 3.5012188 9.4722929 10.9381628 - H 5.1027184 9.7896605 10.9039927 - O 6.9407606 6.4652576 12.8252525 - H 7.8927670 6.1594419 12.8379345 - H 6.6557341 6.7064552 13.7529297 - O 7.8347015 12.4015942 13.4214668 - H 8.2893505 11.7033844 13.9744577 - H 8.0429525 12.2494116 12.4553022 - O 11.1863594 14.4261112 7.0703359 - H 10.6251230 13.6457233 7.3460369 - H 10.8703861 14.7678089 6.1852350 - O 9.6808100 12.0016727 10.9267702 - H 10.4743671 12.2247238 11.4929123 - H 9.8577757 11.1561260 10.4230509 - O 5.1704950 9.8112965 4.2831526 - H 5.4855833 10.0585594 5.1994386 - H 4.2114816 10.0744705 4.1781149 - O 6.3588710 8.8938408 11.9497442 - H 6.5783596 7.9304953 12.1039867 - H 5.9169908 9.2696142 12.7643223 - O 12.6443748 10.9986916 8.5599728 - H 13.1764126 10.5182304 9.2571774 - H 12.9696074 11.9412022 8.4831791 - O 5.7784362 11.1746607 6.7265511 - H 5.0428190 11.2959433 7.3930035 - H 6.6471148 11.0543518 7.2070971 - O 9.0890722 12.7293386 7.4058762 - H 8.8168774 11.7740908 7.2900691 - H 8.5016670 13.3135719 6.8458519 - O 13.8238163 13.7845688 7.9745941 - H 12.8882151 14.1036015 7.8233652 - H 14.0013447 13.7259970 8.9569654 - F2 4.6117450 5.3576982 5.5462047 - F3 9.4316908 7.1106070 8.0992188 - &END COORD &END SUBSYS - &END FORCE_EVAL - &GLOBAL - PROJECT H2OFe-5_75-4 - WALLTIME 170000 - RUN_TYPE MD - &END GLOBAL - &MOTION - &MD - ENSEMBLE NVE - STEPS 5 - TIMESTEP 0.5 - TEMPERATURE 200.0 - &PRINT - &ENERGY - &EACH - MD 1 - &END - &END - &END - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 100 - &END - &END - &VELOCITIES OFF - &END - &FORCES OFF - &END - &RESTART_HISTORY OFF - &END - &RESTART - &EACH - MD 30000 - &END - &END - &END - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &FIXED_ATOMS - LIST 763 764 - &END - &END CONSTRAINT - &END MOTION +&END FORCE_EVAL diff --git a/tests/Fist/regtest-12/H2OFe-5_75-5.inp b/tests/Fist/regtest-12/H2OFe-5_75-5.inp index 3b2ff922a3..a91e4b5318 100644 --- a/tests/Fist/regtest-12/H2OFe-5_75-5.inp +++ b/tests/Fist/regtest-12/H2OFe-5_75-5.inp @@ -1,7 +1,58 @@ +&GLOBAL + PROJECT H2OFe-5_75-5 + RUN_TYPE MD + WALLTIME 170000 +&END GLOBAL + +&MOTION + &CONSTRAINT + &FIXED_ATOMS + LIST 763 764 + &END FIXED_ATOMS + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 5 + TEMPERATURE 200.0 + TIMESTEP 0.5 + &PRINT + &ENERGY + &EACH + MD 1 + &END EACH + &END ENERGY + &END PRINT + &END MD + &PRINT + &FORCES OFF + &END FORCES + &RESTART + &EACH + MD 30000 + &END EACH + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY + &EACH + MD 100 + &END EACH + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 1 2 3 -&END - &FORCE_EVAL + FORCE_EVAL_ORDER 1 2 3 +&END MULTIPLE_FORCE_EVALS + +&FORCE_EVAL METHOD MIXED &MIXED MIXING_TYPE GENMIX @@ -9,794 +60,795 @@ # X: Energy force_eval 2 # Y: Energy force_eval 3 MIXING_FUNCTION X+k*(X-Y-t)**2 - VARIABLES X Y PARAMETERS k t VALUES 1.0 0.0 - &END - &END + VARIABLES X Y + &END GENERIC + &END MIXED &SUBSYS + &CELL + ABC 19.7299995 19.7299995 19.7299995 + &END CELL + &COORD + O 0.5452667 -0.3260423 -0.1309573 + H 1.0216732 0.3503118 -0.6927247 + H 0.3297549 -1.1288455 -0.6868913 + O 3.3386919 -2.6194429 -0.6746731 + H 4.2550735 -2.9181702 -0.4082008 + H 3.2934303 -2.5299318 -1.6696303 + O 2.2071524 -1.6357466 1.8380059 + H 2.4165771 -1.9562308 0.9141922 + H 2.1490760 -2.4187474 2.4573100 + O 1.9597735 2.8916209 2.6789658 + H 2.5586348 3.1396165 1.9174778 + H 2.2371807 2.0036089 3.0456822 + O -0.1841888 4.5323505 -0.2758712 + H -0.6129253 4.1373515 -1.0883744 + H 0.0434898 3.8027275 0.3689646 + O -1.6441346 0.1063547 -2.4611344 + H -1.2739372 -0.6276242 -1.8917230 + H -1.2048746 0.0853202 -3.3592486 + O 1.7445489 0.0300564 -3.5273366 + H 2.0130303 -0.9211178 -3.3750668 + H 2.1461165 0.6076388 -2.8166027 + O 2.8142173 -3.8328180 3.5118492 + H 3.5137391 -3.9851115 4.2100444 + H 2.0259912 -4.4199867 3.6960592 + O -0.6570415 -0.7039469 2.4343464 + H -1.5930719 -0.3531801 2.4058805 + H -0.2616168 -0.6735763 1.5163500 + O -0.3004059 -3.7946129 2.2017982 + H -0.5079198 -2.8181062 2.2598798 + H -0.2767875 -4.0738626 1.2418698 + O -4.3408980 2.9127693 4.4972377 + H -3.4318342 2.7868502 4.1000624 + H -4.4499173 2.3012078 5.2808881 + O 4.7126236 -4.3078232 1.4952512 + H 5.4878426 -4.2351527 2.1227508 + H 3.8742359 -4.0372791 1.9684451 + O -2.1652689 4.7511206 -4.6136398 + H -3.0460997 4.5051541 -4.2091174 + H -1.9889263 4.1692009 -5.4075379 + O 2.9041348 -2.7699120 -3.3320818 + H 3.6827643 -3.2463622 -3.7404099 + H 2.1784940 -3.4280844 -3.1314447 + O 3.9198978 2.9788985 0.8106084 + H 4.3546219 2.0786192 0.8332528 + H 4.5107994 3.6459136 1.2643998 + O -5.3532548 -4.7073016 -4.4187951 + H -5.5490012 -4.9908967 -3.4800417 + H -5.1693845 -5.5146761 -4.9794540 + O -0.5535475 0.4399378 -4.8924699 + H 0.3018571 0.4281786 -4.3746424 + H -0.4797358 -0.1817439 -5.6722546 + O 0.5727751 4.4439344 4.1132898 + H 0.8460187 3.5791492 3.6919999 + H 0.1624043 5.0371451 3.4206879 + O 2.3442979 0.5949942 3.7191322 + H 2.1563275 -0.1300955 3.0566273 + H 1.9710603 0.3372025 4.6103325 + O -0.2622731 -2.8701954 -4.2777767 + H -0.6913587 -3.7660389 -4.3933220 + H 0.0014073 -2.5090251 -5.1722202 + O -5.6632404 0.2374333 0.7382495 + H -6.3637810 -0.3927068 1.0731629 + H -4.7622814 -0.0753395 1.0389931 + O -2.9242394 -3.3997424 2.9602532 + H -1.9722326 -3.7055576 2.9729347 + H -3.2092657 -3.1585443 3.8879302 + O -2.0302980 2.5365939 3.5564666 + H -1.5756495 1.8383847 4.1094580 + H -1.8220474 2.3844121 2.5903025 + O 1.3213593 4.5611110 -2.7946639 + H 0.7601234 3.7807238 -2.5189631 + H 1.0053859 4.9028096 -3.6797647 + O -0.1841894 2.1366735 1.0617703 + H 0.6093670 2.3597240 1.6279130 + H -0.0072237 1.2911261 0.5580508 + O -4.6945047 -0.0537037 -5.5818472 + H -4.3794165 0.1935600 -4.6655612 + H -5.6535182 0.2094709 -5.6868849 + O -3.5061288 -0.9711588 2.0847447 + H -3.2866402 -1.9345045 2.2389865 + H -3.9480090 -0.5953859 2.8993227 + O 2.7793756 1.1336914 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12.0213270 -0.1300955 3.0566273 - H 11.8360596 0.3372025 4.6103325 - O 9.6027269 -2.8701954 -4.2777767 - H 9.1736412 -3.7660389 -4.3933220 - H 9.8664074 -2.5090251 -5.1722202 - O 4.2017593 0.2374333 0.7382495 - H 3.5012188 -0.3927068 1.0731629 - H 5.1027184 -0.0753395 1.0389931 - O 6.9407606 -3.3997424 2.9602532 - H 7.8927670 -3.7055576 2.9729347 - H 6.6557341 -3.1585443 3.8879302 - O 7.8347015 2.5365939 3.5564666 - H 8.2893505 1.8383847 4.1094580 - H 8.0429525 2.3844121 2.5903025 - O 11.1863594 4.5611110 -2.7946639 - H 10.6251230 3.7807238 -2.5189631 - H 10.8703861 4.9028096 -3.6797647 - O 9.6808100 2.1366735 1.0617703 - H 10.4743671 2.3597240 1.6279130 - H 9.8577757 1.2911261 0.5580508 - O 5.1704950 -0.0537037 -5.5818472 - H 5.4855833 0.1935600 -4.6655612 - H 4.2114816 0.2094709 -5.6868849 - O 6.3588710 -0.9711588 2.0847447 - H 6.5783596 -1.9345045 2.2389865 - H 5.9169908 -0.5953859 2.8993227 - O 12.6443748 1.1336914 -1.3050275 - H 13.1764126 0.6532306 -0.6078227 - H 12.9696074 2.0762029 -1.3818203 - O 5.7784362 1.3096608 -3.1384490 - H 5.0428190 1.4309431 -2.4719965 - H 6.6471148 1.1893522 -2.6579030 - O 9.0890722 2.8643389 -2.4591238 - H 8.8168774 1.9090906 -2.5749307 - H 8.5016670 3.4485724 -3.0191481 - O 13.8238163 3.9195695 -1.8904058 - H 12.8882151 4.2386012 -2.0416343 - H 14.0013447 3.8609974 -0.9080343 - O 9.5816908 -2.5543928 -1.6657813 - H 9.5233870 -3.3898771 -1.1193681 - H 9.8018026 -2.7898705 -2.6124077 - O 0.5452667 9.5389576 -0.1309573 - H 1.0216732 10.2153111 -0.6927247 - H 0.3297549 8.7361546 -0.6868913 - O 3.3386919 7.2455568 -0.6746731 - H 4.2550735 6.9468298 -0.4082008 - H 3.2934303 7.3350677 -1.6696303 - O 2.2071524 8.2292528 1.8380059 - H 2.4165771 7.9087691 0.9141922 - H 2.1490760 7.4462523 2.4573100 - O 1.9597735 12.7566204 2.6789658 - H 2.5586348 13.0046158 1.9174778 - H 2.2371807 11.8686085 3.0456822 - O -0.1841888 14.3973503 -0.2758712 - H -0.6129253 14.0023518 -1.0883744 - H 0.0434898 13.6677275 0.3689646 - O -1.6441346 9.9713545 -2.4611344 - H -1.2739372 9.2373753 -1.8917230 - H -1.2048746 9.9503202 -3.3592486 - O 1.7445489 9.8950558 -3.5273366 - H 2.0130303 8.9438820 -3.3750668 - H 2.1461165 10.4726381 -2.8166027 - O 2.8142173 6.0321817 3.5118492 - H 3.5137391 5.8798885 4.2100444 - H 2.0259912 5.4450130 3.6960592 - O -0.6570415 9.1610527 2.4343464 - H -1.5930719 9.5118198 2.4058805 - H -0.2616168 9.1914234 1.5163500 - O -0.3004059 6.0703869 2.2017982 - H -0.5079198 7.0468936 2.2598798 - H -0.2767875 5.7911372 1.2418698 - O -4.3408980 12.7777691 4.4972377 - H -3.4318342 12.6518497 4.1000624 - H -4.4499173 12.1662073 5.2808881 - O 4.7126236 5.5571766 1.4952512 - H 5.4878426 5.6298470 2.1227508 - H 3.8742359 5.8277206 1.9684451 - O -2.1652689 14.6161203 -4.6136398 - H -3.0460997 14.3701534 -4.2091174 - H -1.9889263 14.0342007 -5.4075379 - O 2.9041348 7.0950880 -3.3320818 - H 3.6827643 6.6186376 -3.7404099 - H 2.1784940 6.4369154 -3.1314447 - O 3.9198978 12.8438988 0.8106084 - H 4.3546219 11.9436188 0.8332528 - H 4.5107994 13.5109138 1.2643998 - O -5.3532548 5.1576982 -4.4187951 - H -5.5490012 4.8741031 -3.4800417 - H -5.1693845 4.3503237 -4.9794540 - O -0.5535475 10.3049374 -4.8924699 - H 0.3018571 10.2931786 -4.3746424 - H -0.4797358 9.6832561 -5.6722546 - O 0.5727751 14.3089342 4.1132898 - H 0.8460187 13.4441490 3.6919999 - H 0.1624043 14.9021454 3.4206879 - O 2.3442979 10.4599943 3.7191322 - H 2.1563275 9.7349043 3.0566273 - H 1.9710603 10.2022018 4.6103325 - O -0.2622731 6.9948044 -4.2777767 - H -0.6913587 6.0989609 -4.3933220 - H 0.0014073 7.3559747 -5.1722202 - O -5.6632404 10.1024332 0.7382495 - H -6.3637810 9.4722929 1.0731629 - H -4.7622814 9.7896605 1.0389931 - O -2.9242394 6.4652576 2.9602532 - H -1.9722326 6.1594419 2.9729347 - H -3.2092657 6.7064552 3.8879302 - O -2.0302980 12.4015942 3.5564666 - H -1.5756495 11.7033844 4.1094580 - H -1.8220474 12.2494116 2.5903025 - O 1.3213593 14.4261112 -2.7946639 - H 0.7601234 13.6457233 -2.5189631 - H 1.0053859 14.7678089 -3.6797647 - O -0.1841894 12.0016727 1.0617703 - H 0.6093670 12.2247238 1.6279130 - H -0.0072237 11.1561260 0.5580508 - O -4.6945047 9.8112965 -5.5818472 - H -4.3794165 10.0585594 -4.6655612 - H -5.6535182 10.0744705 -5.6868849 - O -3.5061288 8.8938408 2.0847447 - H -3.2866402 7.9304953 2.2389865 - H -3.9480090 9.2696142 2.8993227 - O 2.7793756 10.9986916 -1.3050275 - H 3.3114128 10.5182304 -0.6078227 - H 3.1046073 11.9412022 -1.3818203 - O -4.0865636 11.1746607 -3.1384490 - H -4.8221807 11.2959433 -2.4719965 - H -3.2178853 11.0543518 -2.6579030 - O -0.7759274 12.7293386 -2.4591238 - H -1.0481224 11.7740908 -2.5749307 - H -1.3633324 13.3135719 -3.0191481 - O 3.9588163 13.7845688 -1.8904058 - H 3.0232153 14.1036015 -2.0416343 - H 4.1363449 13.7259970 -0.9080343 - O -0.2833094 7.3106070 -1.6657813 - H -0.3416132 6.4751225 -1.1193681 - H -0.0631971 7.0751295 -2.6124077 - O 0.5452667 -0.3260423 9.7340422 - H 1.0216732 0.3503118 9.1722755 - H 0.3297549 -1.1288455 9.1781082 - O 3.3386919 -2.6194429 9.1903267 - H 4.2550735 -2.9181702 9.4567986 - H 3.2934303 -2.5299318 8.1953697 - O 2.2071524 -1.6357466 11.7030058 - H 2.4165771 -1.9562308 10.7791920 - H 2.1490760 -2.4187474 12.3223095 - O 1.9597735 2.8916209 12.5439653 - H 2.5586348 3.1396165 11.7824774 - H 2.2371807 2.0036089 12.9106817 - O -0.1841888 4.5323505 9.5891285 - H -0.6129253 4.1373515 8.7766256 - H 0.0434898 3.8027275 10.2339640 - O -1.6441346 0.1063547 7.4038653 - H -1.2739372 -0.6276242 7.9732766 - H -1.2048746 0.0853202 6.5057511 - O 1.7445489 0.0300564 6.3376632 - H 2.0130303 -0.9211178 6.4899330 - H 2.1461165 0.6076388 7.0483971 - O 2.8142173 -3.8328180 13.3768492 - H 3.5137391 -3.9851115 14.0750446 - H 2.0259912 -4.4199867 13.5610590 - O -0.6570415 -0.7039469 12.2993460 - H -1.5930719 -0.3531801 12.2708797 - H -0.2616168 -0.6735763 11.3813496 - O -0.3004059 -3.7946129 12.0667982 - H -0.5079198 -2.8181062 12.1248798 - H -0.2767875 -4.0738626 11.1068697 - O -4.3408980 2.9127693 14.3622379 - H -3.4318342 2.7868502 13.9650621 - H -4.4499173 2.3012078 15.1458874 - O 4.7126236 -4.3078232 11.3602505 - H 5.4878426 -4.2351527 11.9877510 - H 3.8742359 -4.0372791 11.8334446 - O -2.1652689 4.7511206 5.2513599 - H -3.0460997 4.5051541 5.6558824 - H -1.9889263 4.1692009 4.4574618 - O 2.9041348 -2.7699120 6.5329180 - H 3.6827643 -3.2463622 6.1245899 - H 2.1784940 -3.4280844 6.7335548 - O 3.9198978 2.9788985 10.6756077 - H 4.3546219 2.0786192 10.6982527 - H 4.5107994 3.6459136 11.1293993 - O -5.3532548 -4.7073016 5.4462047 - H -5.5490012 -4.9908967 6.3849583 - H -5.1693845 -5.5146761 4.8855457 - O -0.5535475 0.4399378 4.9725299 - H 0.3018571 0.4281786 5.4903574 - H -0.4797358 -0.1817439 4.1927452 - O 0.5727751 4.4439344 13.9782896 - H 0.8460187 3.5791492 13.5569992 - H 0.1624043 5.0371451 13.2856874 - O 2.3442979 0.5949942 13.5841322 - H 2.1563275 -0.1300955 12.9216270 - H 1.9710603 0.3372025 14.4753323 - O -0.2622731 -2.8701954 5.5872231 - H -0.6913587 -3.7660389 5.4716778 - H 0.0014073 -2.5090251 4.6927795 - O -5.6632404 0.2374333 10.6032495 - H -6.3637810 -0.3927068 10.9381628 - H -4.7622814 -0.0753395 10.9039927 - O -2.9242394 -3.3997424 12.8252525 - H -1.9722326 -3.7055576 12.8379345 - H -3.2092657 -3.1585443 13.7529297 - O -2.0302980 2.5365939 13.4214668 - H -1.5756495 1.8383847 13.9744577 - H -1.8220474 2.3844121 12.4553022 - O 1.3213593 4.5611110 7.0703359 - H 0.7601234 3.7807238 7.3460369 - H 1.0053859 4.9028096 6.1852350 - O -0.1841894 2.1366735 10.9267702 - H 0.6093670 2.3597240 11.4929123 - H -0.0072237 1.2911261 10.4230509 - O -4.6945047 -0.0537037 4.2831526 - H -4.3794165 0.1935600 5.1994386 - H -5.6535182 0.2094709 4.1781149 - O -3.5061288 -0.9711588 11.9497442 - H -3.2866402 -1.9345045 12.1039867 - H -3.9480090 -0.5953859 12.7643223 - O 2.7793756 1.1336914 8.5599728 - H 3.3114128 0.6532306 9.2571774 - H 3.1046073 2.0762029 8.4831791 - O -4.0865636 1.3096608 6.7265511 - H -4.8221807 1.4309431 7.3930035 - H -3.2178853 1.1893522 7.2070971 - O -0.7759274 2.8643389 7.4058762 - H -1.0481224 1.9090906 7.2900691 - H -1.3633324 3.4485724 6.8458519 - O 3.9588163 3.9195695 7.9745941 - H 3.0232153 4.2386012 7.8233652 - H 4.1363449 3.8609974 8.9569654 - O -0.2833094 -2.5543928 8.1992188 - H -0.3416132 -3.3898771 8.7456322 - H -0.0631971 -2.7898705 7.2525921 - O 10.4102669 9.5389576 -0.1309573 - H 10.8866730 10.2153111 -0.6927247 - H 10.1947546 8.7361546 -0.6868913 - O 13.2036915 7.2455568 -0.6746731 - H 14.1200733 6.9468298 -0.4082008 - H 13.1584301 7.3350677 -1.6696303 - O 12.0721521 8.2292528 1.8380059 - H 12.2815771 7.9087691 0.9141922 - H 12.0140762 7.4462523 2.4573100 - O 11.8247738 12.7566204 2.6789658 - H 12.4236345 13.0046158 1.9174778 - H 12.1021805 11.8686085 3.0456822 - O 9.6808109 14.3973503 -0.2758712 - H 9.2520742 14.0023518 -1.0883744 - H 9.9084892 13.6677275 0.3689646 - O 8.2208652 9.9713545 -2.4611344 - H 8.5910625 9.2373753 -1.8917230 - H 8.6601248 9.9503202 -3.3592486 - O 11.6095486 9.8950558 -3.5273366 - H 11.8780298 8.9438820 -3.3750668 - H 12.0111160 10.4726381 -2.8166027 - O 12.6792173 6.0321817 3.5118492 - H 13.3787384 5.8798885 4.2100444 - H 11.8909912 5.4450130 3.6960592 - O 9.2079582 9.1610527 2.4343464 - H 8.2719278 9.5118198 2.4058805 - H 9.6033831 9.1914234 1.5163500 - O 9.5645943 6.0703869 2.2017982 - H 9.3570795 7.0468936 2.2598798 - H 9.5882120 5.7911372 1.2418698 - O 5.5241017 12.7777691 4.4972377 - H 6.4331656 12.6518497 4.1000624 - H 5.4150825 12.1662073 5.2808881 - O 14.5776234 5.5571766 1.4952512 - H 15.3528423 5.6298470 2.1227508 - H 13.7392359 5.8277206 1.9684451 - O 7.6997309 14.6161203 -4.6136398 - H 6.8189001 14.3701534 -4.2091174 - H 7.8760734 14.0342007 -5.4075379 - O 12.7691345 7.0950880 -3.3320818 - H 13.5477638 6.6186376 -3.7404099 - H 12.0434933 6.4369154 -3.1314447 - O 13.7848978 12.8438988 0.8106084 - H 14.2196217 11.9436188 0.8332528 - H 14.3757992 13.5109138 1.2643998 - O 4.5117450 5.1576982 -4.4187951 - H 4.3159986 4.8741031 -3.4800417 - H 4.6956153 4.3503237 -4.9794540 - O 9.3114519 10.3049374 -4.8924699 - H 10.1668568 10.2931786 -4.3746424 - H 9.3852644 9.6832561 -5.6722546 - O 10.4377747 14.3089342 4.1132898 - H 10.7110186 13.4441490 3.6919999 - H 10.0274038 14.9021454 3.4206879 - O 12.2092972 10.4599943 3.7191322 - H 12.0213270 9.7349043 3.0566273 - H 11.8360596 10.2022018 4.6103325 - O 9.6027269 6.9948044 -4.2777767 - H 9.1736412 6.0989609 -4.3933220 - H 9.8664074 7.3559747 -5.1722202 - O 4.2017593 10.1024332 0.7382495 - H 3.5012188 9.4722929 1.0731629 - H 5.1027184 9.7896605 1.0389931 - O 6.9407606 6.4652576 2.9602532 - H 7.8927670 6.1594419 2.9729347 - H 6.6557341 6.7064552 3.8879302 - O 7.8347015 12.4015942 3.5564666 - H 8.2893505 11.7033844 4.1094580 - H 8.0429525 12.2494116 2.5903025 - O 11.1863594 14.4261112 -2.7946639 - H 10.6251230 13.6457233 -2.5189631 - H 10.8703861 14.7678089 -3.6797647 - O 9.6808100 12.0016727 1.0617703 - H 10.4743671 12.2247238 1.6279130 - H 9.8577757 11.1561260 0.5580508 - O 5.1704950 9.8112965 -5.5818472 - H 5.4855833 10.0585594 -4.6655612 - H 4.2114816 10.0744705 -5.6868849 - O 6.3588710 8.8938408 2.0847447 - H 6.5783596 7.9304953 2.2389865 - H 5.9169908 9.2696142 2.8993227 - O 12.6443748 10.9986916 -1.3050275 - H 13.1764126 10.5182304 -0.6078227 - H 12.9696074 11.9412022 -1.3818203 - O 5.7784362 11.1746607 -3.1384490 - H 5.0428190 11.2959433 -2.4719965 - H 6.6471148 11.0543518 -2.6579030 - O 9.0890722 12.7293386 -2.4591238 - H 8.8168774 11.7740908 -2.5749307 - H 8.5016670 13.3135719 -3.0191481 - O 13.8238163 13.7845688 -1.8904058 - H 12.8882151 14.1036015 -2.0416343 - H 14.0013447 13.7259970 -0.9080343 - O 9.5816908 7.3106070 -1.6657813 - H 9.5233870 6.4751225 -1.1193681 - H 9.8018026 7.0751295 -2.6124077 - O 0.5452667 9.5389576 9.7340422 - H 1.0216732 10.2153111 9.1722755 - H 0.3297549 8.7361546 9.1781082 - O 3.3386919 7.2455568 9.1903267 - H 4.2550735 6.9468298 9.4567986 - H 3.2934303 7.3350677 8.1953697 - O 2.2071524 8.2292528 11.7030058 - H 2.4165771 7.9087691 10.7791920 - H 2.1490760 7.4462523 12.3223095 - O 1.9597735 12.7566204 12.5439653 - H 2.5586348 13.0046158 11.7824774 - H 2.2371807 11.8686085 12.9106817 - O -0.1841888 14.3973503 9.5891285 - H -0.6129253 14.0023518 8.7766256 - H 0.0434898 13.6677275 10.2339640 - O -1.6441346 9.9713545 7.4038653 - H -1.2739372 9.2373753 7.9732766 - H -1.2048746 9.9503202 6.5057511 - O 1.7445489 9.8950558 6.3376632 - H 2.0130303 8.9438820 6.4899330 - H 2.1461165 10.4726381 7.0483971 - O 2.8142173 6.0321817 13.3768492 - H 3.5137391 5.8798885 14.0750446 - H 2.0259912 5.4450130 13.5610590 - O -0.6570415 9.1610527 12.2993460 - H -1.5930719 9.5118198 12.2708797 - H -0.2616168 9.1914234 11.3813496 - O -0.3004059 6.0703869 12.0667982 - H -0.5079198 7.0468936 12.1248798 - H -0.2767875 5.7911372 11.1068697 - O -4.3408980 12.7777691 14.3622379 - H -3.4318342 12.6518497 13.9650621 - H -4.4499173 12.1662073 15.1458874 - O 4.7126236 5.5571766 11.3602505 - H 5.4878426 5.6298470 11.9877510 - H 3.8742359 5.8277206 11.8334446 - O -2.1652689 14.6161203 5.2513599 - H -3.0460997 14.3701534 5.6558824 - H -1.9889263 14.0342007 4.4574618 - O 2.9041348 7.0950880 6.5329180 - H 3.6827643 6.6186376 6.1245899 - H 2.1784940 6.4369154 6.7335548 - O 3.9198978 12.8438988 10.6756077 - H 4.3546219 11.9436188 10.6982527 - H 4.5107994 13.5109138 11.1293993 - O -5.3532548 5.1576982 5.4462047 - H -5.5490012 4.8741031 6.3849583 - H -5.1693845 4.3503237 4.8855457 - O -0.5535475 10.3049374 4.9725299 - H 0.3018571 10.2931786 5.4903574 - H -0.4797358 9.6832561 4.1927452 - O 0.5727751 14.3089342 13.9782896 - H 0.8460187 13.4441490 13.5569992 - H 0.1624043 14.9021454 13.2856874 - O 2.3442979 10.4599943 13.5841322 - H 2.1563275 9.7349043 12.9216270 - H 1.9710603 10.2022018 14.4753323 - O -0.2622731 6.9948044 5.5872231 - H -0.6913587 6.0989609 5.4716778 - H 0.0014073 7.3559747 4.6927795 - O -5.6632404 10.1024332 10.6032495 - H -6.3637810 9.4722929 10.9381628 - H -4.7622814 9.7896605 10.9039927 - O -2.9242394 6.4652576 12.8252525 - H -1.9722326 6.1594419 12.8379345 - H -3.2092657 6.7064552 13.7529297 - O -2.0302980 12.4015942 13.4214668 - H -1.5756495 11.7033844 13.9744577 - H -1.8220474 12.2494116 12.4553022 - O 1.3213593 14.4261112 7.0703359 - H 0.7601234 13.6457233 7.3460369 - H 1.0053859 14.7678089 6.1852350 - O -0.1841894 12.0016727 10.9267702 - H 0.6093670 12.2247238 11.4929123 - H -0.0072237 11.1561260 10.4230509 - O -4.6945047 9.8112965 4.2831526 - H -4.3794165 10.0585594 5.1994386 - H -5.6535182 10.0744705 4.1781149 - O -3.5061288 8.8938408 11.9497442 - H -3.2866402 7.9304953 12.1039867 - H -3.9480090 9.2696142 12.7643223 - O 2.7793756 10.9986916 8.5599728 - H 3.3114128 10.5182304 9.2571774 - H 3.1046073 11.9412022 8.4831791 - O -4.0865636 11.1746607 6.7265511 - H -4.8221807 11.2959433 7.3930035 - H -3.2178853 11.0543518 7.2070971 - O -0.7759274 12.7293386 7.4058762 - H -1.0481224 11.7740908 7.2900691 - H -1.3633324 13.3135719 6.8458519 - O 3.9588163 13.7845688 7.9745941 - H 3.0232153 14.1036015 7.8233652 - H 4.1363449 13.7259970 8.9569654 - O -0.2833094 7.3106070 8.1992188 - H -0.3416132 6.4751225 8.7456322 - H -0.0631971 7.0751295 7.2525921 - O 10.4102669 -0.3260423 9.7340422 - H 10.8866730 0.3503118 9.1722755 - H 10.1947546 -1.1288455 9.1781082 - O 13.2036915 -2.6194429 9.1903267 - H 14.1200733 -2.9181702 9.4567986 - H 13.1584301 -2.5299318 8.1953697 - O 12.0721521 -1.6357466 11.7030058 - H 12.2815771 -1.9562308 10.7791920 - H 12.0140762 -2.4187474 12.3223095 - O 11.8247738 2.8916209 12.5439653 - H 12.4236345 3.1396165 11.7824774 - H 12.1021805 2.0036089 12.9106817 - O 9.6808109 4.5323505 9.5891285 - H 9.2520742 4.1373515 8.7766256 - H 9.9084892 3.8027275 10.2339640 - O 8.2208652 0.1063547 7.4038653 - H 8.5910625 -0.6276242 7.9732766 - H 8.6601248 0.0853202 6.5057511 - O 11.6095486 0.0300564 6.3376632 - H 11.8780298 -0.9211178 6.4899330 - H 12.0111160 0.6076388 7.0483971 - O 12.6792173 -3.8328180 13.3768492 - H 13.3787384 -3.9851115 14.0750446 - H 11.8909912 -4.4199867 13.5610590 - O 9.2079582 -0.7039469 12.2993460 - H 8.2719278 -0.3531801 12.2708797 - H 9.6033831 -0.6735763 11.3813496 - O 9.5645943 -3.7946129 12.0667982 - H 9.3570795 -2.8181062 12.1248798 - H 9.5882120 -4.0738626 11.1068697 - O 5.5241017 2.9127693 14.3622379 - H 6.4331656 2.7868502 13.9650621 - H 5.4150825 2.3012078 15.1458874 - O 14.5776234 -4.3078232 11.3602505 - H 15.3528423 -4.2351527 11.9877510 - H 13.7392359 -4.0372791 11.8334446 - O 7.6997309 4.7511206 5.2513599 - H 6.8189001 4.5051541 5.6558824 - H 7.8760734 4.1692009 4.4574618 - O 12.7691345 -2.7699120 6.5329180 - H 13.5477638 -3.2463622 6.1245899 - H 12.0434933 -3.4280844 6.7335548 - O 13.7848978 2.9788985 10.6756077 - H 14.2196217 2.0786192 10.6982527 - H 14.3757992 3.6459136 11.1293993 - O 4.5117450 -4.7073016 5.4462047 - H 4.3159986 -4.9908967 6.3849583 - H 4.6956153 -5.5146761 4.8855457 - O 9.3114519 0.4399378 4.9725299 - H 10.1668568 0.4281786 5.4903574 - H 9.3852644 -0.1817439 4.1927452 - O 10.4377747 4.4439344 13.9782896 - H 10.7110186 3.5791492 13.5569992 - H 10.0274038 5.0371451 13.2856874 - O 12.2092972 0.5949942 13.5841322 - H 12.0213270 -0.1300955 12.9216270 - H 11.8360596 0.3372025 14.4753323 - O 9.6027269 -2.8701954 5.5872231 - H 9.1736412 -3.7660389 5.4716778 - H 9.8664074 -2.5090251 4.6927795 - O 4.2017593 0.2374333 10.6032495 - H 3.5012188 -0.3927068 10.9381628 - H 5.1027184 -0.0753395 10.9039927 - O 6.9407606 -3.3997424 12.8252525 - H 7.8927670 -3.7055576 12.8379345 - H 6.6557341 -3.1585443 13.7529297 - O 7.8347015 2.5365939 13.4214668 - H 8.2893505 1.8383847 13.9744577 - H 8.0429525 2.3844121 12.4553022 - O 11.1863594 4.5611110 7.0703359 - H 10.6251230 3.7807238 7.3460369 - H 10.8703861 4.9028096 6.1852350 - O 9.6808100 2.1366735 10.9267702 - H 10.4743671 2.3597240 11.4929123 - H 9.8577757 1.2911261 10.4230509 - O 5.1704950 -0.0537037 4.2831526 - H 5.4855833 0.1935600 5.1994386 - H 4.2114816 0.2094709 4.1781149 - O 6.3588710 -0.9711588 11.9497442 - H 6.5783596 -1.9345045 12.1039867 - H 5.9169908 -0.5953859 12.7643223 - O 12.6443748 1.1336914 8.5599728 - H 13.1764126 0.6532306 9.2571774 - H 12.9696074 2.0762029 8.4831791 - O 5.7784362 1.3096608 6.7265511 - H 5.0428190 1.4309431 7.3930035 - H 6.6471148 1.1893522 7.2070971 - O 9.0890722 2.8643389 7.4058762 - H 8.8168774 1.9090906 7.2900691 - H 8.5016670 3.4485724 6.8458519 - O 13.8238163 3.9195695 7.9745941 - H 12.8882151 4.2386012 7.8233652 - H 14.0013447 3.8609974 8.9569654 - O 9.5816908 -2.5543928 8.1992188 - H 9.5233870 -3.3898771 8.7456322 - H 9.8018026 -2.7898705 7.2525921 - O 10.4102669 9.5389576 9.7340422 - H 10.8866730 10.2153111 9.1722755 - H 10.1947546 8.7361546 9.1781082 - O 13.2036915 7.2455568 9.1903267 - H 14.1200733 6.9468298 9.4567986 - H 13.1584301 7.3350677 8.1953697 - O 12.0721521 8.2292528 11.7030058 - H 12.2815771 7.9087691 10.7791920 - H 12.0140762 7.4462523 12.3223095 - O 11.8247738 12.7566204 12.5439653 - H 12.4236345 13.0046158 11.7824774 - H 12.1021805 11.8686085 12.9106817 - O 9.6808109 14.3973503 9.5891285 - H 9.2520742 14.0023518 8.7766256 - H 9.9084892 13.6677275 10.2339640 - O 8.2208652 9.9713545 7.4038653 - H 8.5910625 9.2373753 7.9732766 - H 8.6601248 9.9503202 6.5057511 - O 11.6095486 9.8950558 6.3376632 - H 11.8780298 8.9438820 6.4899330 - H 12.0111160 10.4726381 7.0483971 - O 12.6792173 6.0321817 13.3768492 - H 13.3787384 5.8798885 14.0750446 - H 11.8909912 5.4450130 13.5610590 - O 9.2079582 9.1610527 12.2993460 - H 8.2719278 9.5118198 12.2708797 - H 9.6033831 9.1914234 11.3813496 - O 9.5645943 6.0703869 12.0667982 - H 9.3570795 7.0468936 12.1248798 - H 9.5882120 5.7911372 11.1068697 - O 5.5241017 12.7777691 14.3622379 - H 6.4331656 12.6518497 13.9650621 - H 5.4150825 12.1662073 15.1458874 - O 14.5776234 5.5571766 11.3602505 - H 15.3528423 5.6298470 11.9877510 - H 13.7392359 5.8277206 11.8334446 - O 7.6997309 14.6161203 5.2513599 - H 6.8189001 14.3701534 5.6558824 - H 7.8760734 14.0342007 4.4574618 - O 12.7691345 7.0950880 6.5329180 - H 13.5477638 6.6186376 6.1245899 - H 12.0434933 6.4369154 6.7335548 - O 13.7848978 12.8438988 10.6756077 - H 14.2196217 11.9436188 10.6982527 - H 14.3757992 13.5109138 11.1293993 - O 9.3114519 10.3049374 4.9725299 - H 10.1668568 10.2931786 5.4903574 - H 9.3852644 9.6832561 4.1927452 - O 10.4377747 14.3089342 13.9782896 - H 10.7110186 13.4441490 13.5569992 - H 10.0274038 14.9021454 13.2856874 - O 12.2092972 10.4599943 13.5841322 - H 12.0213270 9.7349043 12.9216270 - H 11.8360596 10.2022018 14.4753323 - O 9.6027269 6.9948044 5.5872231 - H 9.1736412 6.0989609 5.4716778 - H 9.8664074 7.3559747 4.6927795 - O 4.2017593 10.1024332 10.6032495 - H 3.5012188 9.4722929 10.9381628 - H 5.1027184 9.7896605 10.9039927 - O 6.9407606 6.4652576 12.8252525 - H 7.8927670 6.1594419 12.8379345 - H 6.6557341 6.7064552 13.7529297 - O 7.8347015 12.4015942 13.4214668 - H 8.2893505 11.7033844 13.9744577 - H 8.0429525 12.2494116 12.4553022 - O 11.1863594 14.4261112 7.0703359 - H 10.6251230 13.6457233 7.3460369 - H 10.8703861 14.7678089 6.1852350 - O 9.6808100 12.0016727 10.9267702 - H 10.4743671 12.2247238 11.4929123 - H 9.8577757 11.1561260 10.4230509 - O 5.1704950 9.8112965 4.2831526 - H 5.4855833 10.0585594 5.1994386 - H 4.2114816 10.0744705 4.1781149 - O 6.3588710 8.8938408 11.9497442 - H 6.5783596 7.9304953 12.1039867 - H 5.9169908 9.2696142 12.7643223 - O 12.6443748 10.9986916 8.5599728 - H 13.1764126 10.5182304 9.2571774 - H 12.9696074 11.9412022 8.4831791 - O 5.7784362 11.1746607 6.7265511 - H 5.0428190 11.2959433 7.3930035 - H 6.6471148 11.0543518 7.2070971 - O 9.0890722 12.7293386 7.4058762 - H 8.8168774 11.7740908 7.2900691 - H 8.5016670 13.3135719 6.8458519 - O 13.8238163 13.7845688 7.9745941 - H 12.8882151 14.1036015 7.8233652 - H 14.0013447 13.7259970 8.9569654 - F2 4.6117450 5.3576982 5.5462047 - F3 9.4316908 7.1106070 8.0992188 - &END COORD &END SUBSYS - &END FORCE_EVAL - &FORCE_EVAL +&END FORCE_EVAL + +&FORCE_EVAL METHOD FIST &MM &FORCEFIELD @@ -818,7 +870,7 @@ ATOM H CHARGE 0.4238 &END CHARGE - &CHARGE + &CHARGE ATOM F2 CHARGE 2.0000 &END CHARGE @@ -828,859 +880,860 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES - &LENNARD-JONES - atoms F3 O + &LENNARD-JONES + ATOMS F3 O EPSILON 35.651 + RCUT 11.4 SIGMA 2.6366 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms F3 F3 + ATOMS F3 F3 EPSILON 16.254 - SIGMA 2.2 RCUT 11.4 + SIGMA 2.2 &END LENNARD-JONES &LENNARD-JONES - atoms F2 F3 + ATOMS F2 F3 EPSILON 16.254 - SIGMA 2.2 RCUT 11.4 + SIGMA 2.2 &END LENNARD-JONES &LENNARD-JONES - atoms F3 H + ATOMS F3 H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &LENNARD-JONES - atoms F2 O + ATOMS F2 O EPSILON 35.651 + RCUT 11.4 SIGMA 2.6366 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms F2 F2 + ATOMS F2 F2 EPSILON 16.254 - SIGMA 2.2 RCUT 11.4 + SIGMA 2.2 &END LENNARD-JONES &LENNARD-JONES - atoms F2 H + ATOMS F2 H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD &END POISSON &END MM &SUBSYS + &CELL + ABC 19.7299995 19.7299995 19.7299995 + &END CELL + &COORD + O 0.5452667 -0.3260423 -0.1309573 + H 1.0216732 0.3503118 -0.6927247 + H 0.3297549 -1.1288455 -0.6868913 + O 3.3386919 -2.6194429 -0.6746731 + H 4.2550735 -2.9181702 -0.4082008 + H 3.2934303 -2.5299318 -1.6696303 + O 2.2071524 -1.6357466 1.8380059 + H 2.4165771 -1.9562308 0.9141922 + H 2.1490760 -2.4187474 2.4573100 + O 1.9597735 2.8916209 2.6789658 + H 2.5586348 3.1396165 1.9174778 + H 2.2371807 2.0036089 3.0456822 + O -0.1841888 4.5323505 -0.2758712 + H -0.6129253 4.1373515 -1.0883744 + H 0.0434898 3.8027275 0.3689646 + O -1.6441346 0.1063547 -2.4611344 + H -1.2739372 -0.6276242 -1.8917230 + H -1.2048746 0.0853202 -3.3592486 + O 1.7445489 0.0300564 -3.5273366 + H 2.0130303 -0.9211178 -3.3750668 + H 2.1461165 0.6076388 -2.8166027 + O 2.8142173 -3.8328180 3.5118492 + H 3.5137391 -3.9851115 4.2100444 + H 2.0259912 -4.4199867 3.6960592 + O -0.6570415 -0.7039469 2.4343464 + H -1.5930719 -0.3531801 2.4058805 + H -0.2616168 -0.6735763 1.5163500 + O -0.3004059 -3.7946129 2.2017982 + H -0.5079198 -2.8181062 2.2598798 + H -0.2767875 -4.0738626 1.2418698 + O -4.3408980 2.9127693 4.4972377 + H -3.4318342 2.7868502 4.1000624 + H -4.4499173 2.3012078 5.2808881 + O 4.7126236 -4.3078232 1.4952512 + H 5.4878426 -4.2351527 2.1227508 + H 3.8742359 -4.0372791 1.9684451 + O -2.1652689 4.7511206 -4.6136398 + H -3.0460997 4.5051541 -4.2091174 + H -1.9889263 4.1692009 -5.4075379 + O 2.9041348 -2.7699120 -3.3320818 + H 3.6827643 -3.2463622 -3.7404099 + H 2.1784940 -3.4280844 -3.1314447 + O 3.9198978 2.9788985 0.8106084 + H 4.3546219 2.0786192 0.8332528 + H 4.5107994 3.6459136 1.2643998 + O -5.3532548 -4.7073016 -4.4187951 + H -5.5490012 -4.9908967 -3.4800417 + H -5.1693845 -5.5146761 -4.9794540 + O -0.5535475 0.4399378 -4.8924699 + H 0.3018571 0.4281786 -4.3746424 + H -0.4797358 -0.1817439 -5.6722546 + O 0.5727751 4.4439344 4.1132898 + H 0.8460187 3.5791492 3.6919999 + H 0.1624043 5.0371451 3.4206879 + O 2.3442979 0.5949942 3.7191322 + H 2.1563275 -0.1300955 3.0566273 + H 1.9710603 0.3372025 4.6103325 + O -0.2622731 -2.8701954 -4.2777767 + H -0.6913587 -3.7660389 -4.3933220 + H 0.0014073 -2.5090251 -5.1722202 + O -5.6632404 0.2374333 0.7382495 + H -6.3637810 -0.3927068 1.0731629 + H -4.7622814 -0.0753395 1.0389931 + O -2.9242394 -3.3997424 2.9602532 + H -1.9722326 -3.7055576 2.9729347 + H -3.2092657 -3.1585443 3.8879302 + O -2.0302980 2.5365939 3.5564666 + H -1.5756495 1.8383847 4.1094580 + H -1.8220474 2.3844121 2.5903025 + O 1.3213593 4.5611110 -2.7946639 + H 0.7601234 3.7807238 -2.5189631 + H 1.0053859 4.9028096 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4.5117450 -4.7073016 -4.4187951 - H 4.3159986 -4.9908967 -3.4800417 - H 4.6956153 -5.5146761 -4.9794540 - O 9.3114519 0.4399378 -4.8924699 - H 10.1668568 0.4281786 -4.3746424 - H 9.3852644 -0.1817439 -5.6722546 - O 10.4377747 4.4439344 4.1132898 - H 10.7110186 3.5791492 3.6919999 - H 10.0274038 5.0371451 3.4206879 - O 12.2092972 0.5949942 3.7191322 - H 12.0213270 -0.1300955 3.0566273 - H 11.8360596 0.3372025 4.6103325 - O 9.6027269 -2.8701954 -4.2777767 - H 9.1736412 -3.7660389 -4.3933220 - H 9.8664074 -2.5090251 -5.1722202 - O 4.2017593 0.2374333 0.7382495 - H 3.5012188 -0.3927068 1.0731629 - H 5.1027184 -0.0753395 1.0389931 - O 6.9407606 -3.3997424 2.9602532 - H 7.8927670 -3.7055576 2.9729347 - H 6.6557341 -3.1585443 3.8879302 - O 7.8347015 2.5365939 3.5564666 - H 8.2893505 1.8383847 4.1094580 - H 8.0429525 2.3844121 2.5903025 - O 11.1863594 4.5611110 -2.7946639 - H 10.6251230 3.7807238 -2.5189631 - H 10.8703861 4.9028096 -3.6797647 - O 9.6808100 2.1366735 1.0617703 - H 10.4743671 2.3597240 1.6279130 - H 9.8577757 1.2911261 0.5580508 - O 5.1704950 -0.0537037 -5.5818472 - H 5.4855833 0.1935600 -4.6655612 - H 4.2114816 0.2094709 -5.6868849 - O 6.3588710 -0.9711588 2.0847447 - H 6.5783596 -1.9345045 2.2389865 - H 5.9169908 -0.5953859 2.8993227 - O 12.6443748 1.1336914 -1.3050275 - H 13.1764126 0.6532306 -0.6078227 - H 12.9696074 2.0762029 -1.3818203 - O 5.7784362 1.3096608 -3.1384490 - H 5.0428190 1.4309431 -2.4719965 - H 6.6471148 1.1893522 -2.6579030 - O 9.0890722 2.8643389 -2.4591238 - H 8.8168774 1.9090906 -2.5749307 - H 8.5016670 3.4485724 -3.0191481 - O 13.8238163 3.9195695 -1.8904058 - H 12.8882151 4.2386012 -2.0416343 - H 14.0013447 3.8609974 -0.9080343 - O 9.5816908 -2.5543928 -1.6657813 - H 9.5233870 -3.3898771 -1.1193681 - H 9.8018026 -2.7898705 -2.6124077 - O 0.5452667 9.5389576 -0.1309573 - H 1.0216732 10.2153111 -0.6927247 - H 0.3297549 8.7361546 -0.6868913 - O 3.3386919 7.2455568 -0.6746731 - H 4.2550735 6.9468298 -0.4082008 - H 3.2934303 7.3350677 -1.6696303 - O 2.2071524 8.2292528 1.8380059 - H 2.4165771 7.9087691 0.9141922 - H 2.1490760 7.4462523 2.4573100 - O 1.9597735 12.7566204 2.6789658 - H 2.5586348 13.0046158 1.9174778 - H 2.2371807 11.8686085 3.0456822 - O -0.1841888 14.3973503 -0.2758712 - H -0.6129253 14.0023518 -1.0883744 - H 0.0434898 13.6677275 0.3689646 - O -1.6441346 9.9713545 -2.4611344 - H -1.2739372 9.2373753 -1.8917230 - H -1.2048746 9.9503202 -3.3592486 - O 1.7445489 9.8950558 -3.5273366 - H 2.0130303 8.9438820 -3.3750668 - H 2.1461165 10.4726381 -2.8166027 - O 2.8142173 6.0321817 3.5118492 - H 3.5137391 5.8798885 4.2100444 - H 2.0259912 5.4450130 3.6960592 - O -0.6570415 9.1610527 2.4343464 - H -1.5930719 9.5118198 2.4058805 - H -0.2616168 9.1914234 1.5163500 - O -0.3004059 6.0703869 2.2017982 - H -0.5079198 7.0468936 2.2598798 - H -0.2767875 5.7911372 1.2418698 - O -4.3408980 12.7777691 4.4972377 - H -3.4318342 12.6518497 4.1000624 - H -4.4499173 12.1662073 5.2808881 - O 4.7126236 5.5571766 1.4952512 - H 5.4878426 5.6298470 2.1227508 - H 3.8742359 5.8277206 1.9684451 - O -2.1652689 14.6161203 -4.6136398 - H -3.0460997 14.3701534 -4.2091174 - H -1.9889263 14.0342007 -5.4075379 - O 2.9041348 7.0950880 -3.3320818 - H 3.6827643 6.6186376 -3.7404099 - H 2.1784940 6.4369154 -3.1314447 - O 3.9198978 12.8438988 0.8106084 - H 4.3546219 11.9436188 0.8332528 - H 4.5107994 13.5109138 1.2643998 - O -5.3532548 5.1576982 -4.4187951 - H -5.5490012 4.8741031 -3.4800417 - H -5.1693845 4.3503237 -4.9794540 - O -0.5535475 10.3049374 -4.8924699 - H 0.3018571 10.2931786 -4.3746424 - H -0.4797358 9.6832561 -5.6722546 - O 0.5727751 14.3089342 4.1132898 - H 0.8460187 13.4441490 3.6919999 - H 0.1624043 14.9021454 3.4206879 - O 2.3442979 10.4599943 3.7191322 - H 2.1563275 9.7349043 3.0566273 - H 1.9710603 10.2022018 4.6103325 - O -0.2622731 6.9948044 -4.2777767 - H -0.6913587 6.0989609 -4.3933220 - H 0.0014073 7.3559747 -5.1722202 - O -5.6632404 10.1024332 0.7382495 - H -6.3637810 9.4722929 1.0731629 - H -4.7622814 9.7896605 1.0389931 - O -2.9242394 6.4652576 2.9602532 - H -1.9722326 6.1594419 2.9729347 - H -3.2092657 6.7064552 3.8879302 - O -2.0302980 12.4015942 3.5564666 - H -1.5756495 11.7033844 4.1094580 - H -1.8220474 12.2494116 2.5903025 - O 1.3213593 14.4261112 -2.7946639 - H 0.7601234 13.6457233 -2.5189631 - H 1.0053859 14.7678089 -3.6797647 - O -0.1841894 12.0016727 1.0617703 - H 0.6093670 12.2247238 1.6279130 - H -0.0072237 11.1561260 0.5580508 - O -4.6945047 9.8112965 -5.5818472 - H -4.3794165 10.0585594 -4.6655612 - H -5.6535182 10.0744705 -5.6868849 - O -3.5061288 8.8938408 2.0847447 - H -3.2866402 7.9304953 2.2389865 - H -3.9480090 9.2696142 2.8993227 - O 2.7793756 10.9986916 -1.3050275 - H 3.3114128 10.5182304 -0.6078227 - H 3.1046073 11.9412022 -1.3818203 - O -4.0865636 11.1746607 -3.1384490 - H -4.8221807 11.2959433 -2.4719965 - H -3.2178853 11.0543518 -2.6579030 - O -0.7759274 12.7293386 -2.4591238 - H -1.0481224 11.7740908 -2.5749307 - H -1.3633324 13.3135719 -3.0191481 - O 3.9588163 13.7845688 -1.8904058 - H 3.0232153 14.1036015 -2.0416343 - H 4.1363449 13.7259970 -0.9080343 - O -0.2833094 7.3106070 -1.6657813 - H -0.3416132 6.4751225 -1.1193681 - H -0.0631971 7.0751295 -2.6124077 - O 0.5452667 -0.3260423 9.7340422 - H 1.0216732 0.3503118 9.1722755 - H 0.3297549 -1.1288455 9.1781082 - O 3.3386919 -2.6194429 9.1903267 - H 4.2550735 -2.9181702 9.4567986 - H 3.2934303 -2.5299318 8.1953697 - O 2.2071524 -1.6357466 11.7030058 - H 2.4165771 -1.9562308 10.7791920 - H 2.1490760 -2.4187474 12.3223095 - O 1.9597735 2.8916209 12.5439653 - H 2.5586348 3.1396165 11.7824774 - H 2.2371807 2.0036089 12.9106817 - O -0.1841888 4.5323505 9.5891285 - H -0.6129253 4.1373515 8.7766256 - H 0.0434898 3.8027275 10.2339640 - O -1.6441346 0.1063547 7.4038653 - H -1.2739372 -0.6276242 7.9732766 - H -1.2048746 0.0853202 6.5057511 - O 1.7445489 0.0300564 6.3376632 - H 2.0130303 -0.9211178 6.4899330 - H 2.1461165 0.6076388 7.0483971 - O 2.8142173 -3.8328180 13.3768492 - H 3.5137391 -3.9851115 14.0750446 - H 2.0259912 -4.4199867 13.5610590 - O -0.6570415 -0.7039469 12.2993460 - H -1.5930719 -0.3531801 12.2708797 - H -0.2616168 -0.6735763 11.3813496 - O -0.3004059 -3.7946129 12.0667982 - H -0.5079198 -2.8181062 12.1248798 - H -0.2767875 -4.0738626 11.1068697 - O -4.3408980 2.9127693 14.3622379 - H -3.4318342 2.7868502 13.9650621 - H -4.4499173 2.3012078 15.1458874 - O 4.7126236 -4.3078232 11.3602505 - H 5.4878426 -4.2351527 11.9877510 - H 3.8742359 -4.0372791 11.8334446 - O -2.1652689 4.7511206 5.2513599 - H -3.0460997 4.5051541 5.6558824 - H -1.9889263 4.1692009 4.4574618 - O 2.9041348 -2.7699120 6.5329180 - H 3.6827643 -3.2463622 6.1245899 - H 2.1784940 -3.4280844 6.7335548 - O 3.9198978 2.9788985 10.6756077 - H 4.3546219 2.0786192 10.6982527 - H 4.5107994 3.6459136 11.1293993 - O -5.3532548 -4.7073016 5.4462047 - H -5.5490012 -4.9908967 6.3849583 - H -5.1693845 -5.5146761 4.8855457 - O -0.5535475 0.4399378 4.9725299 - H 0.3018571 0.4281786 5.4903574 - H -0.4797358 -0.1817439 4.1927452 - O 0.5727751 4.4439344 13.9782896 - H 0.8460187 3.5791492 13.5569992 - H 0.1624043 5.0371451 13.2856874 - O 2.3442979 0.5949942 13.5841322 - H 2.1563275 -0.1300955 12.9216270 - H 1.9710603 0.3372025 14.4753323 - O -0.2622731 -2.8701954 5.5872231 - H -0.6913587 -3.7660389 5.4716778 - H 0.0014073 -2.5090251 4.6927795 - O -5.6632404 0.2374333 10.6032495 - H -6.3637810 -0.3927068 10.9381628 - H -4.7622814 -0.0753395 10.9039927 - O -2.9242394 -3.3997424 12.8252525 - H -1.9722326 -3.7055576 12.8379345 - H -3.2092657 -3.1585443 13.7529297 - O -2.0302980 2.5365939 13.4214668 - H -1.5756495 1.8383847 13.9744577 - H -1.8220474 2.3844121 12.4553022 - O 1.3213593 4.5611110 7.0703359 - H 0.7601234 3.7807238 7.3460369 - H 1.0053859 4.9028096 6.1852350 - O -0.1841894 2.1366735 10.9267702 - H 0.6093670 2.3597240 11.4929123 - H -0.0072237 1.2911261 10.4230509 - O -4.6945047 -0.0537037 4.2831526 - H -4.3794165 0.1935600 5.1994386 - H -5.6535182 0.2094709 4.1781149 - O -3.5061288 -0.9711588 11.9497442 - H -3.2866402 -1.9345045 12.1039867 - H -3.9480090 -0.5953859 12.7643223 - O 2.7793756 1.1336914 8.5599728 - H 3.3114128 0.6532306 9.2571774 - H 3.1046073 2.0762029 8.4831791 - O -4.0865636 1.3096608 6.7265511 - H -4.8221807 1.4309431 7.3930035 - H -3.2178853 1.1893522 7.2070971 - O -0.7759274 2.8643389 7.4058762 - H -1.0481224 1.9090906 7.2900691 - H -1.3633324 3.4485724 6.8458519 - O 3.9588163 3.9195695 7.9745941 - H 3.0232153 4.2386012 7.8233652 - H 4.1363449 3.8609974 8.9569654 - O -0.2833094 -2.5543928 8.1992188 - H -0.3416132 -3.3898771 8.7456322 - H -0.0631971 -2.7898705 7.2525921 - O 10.4102669 9.5389576 -0.1309573 - H 10.8866730 10.2153111 -0.6927247 - H 10.1947546 8.7361546 -0.6868913 - O 13.2036915 7.2455568 -0.6746731 - H 14.1200733 6.9468298 -0.4082008 - H 13.1584301 7.3350677 -1.6696303 - O 12.0721521 8.2292528 1.8380059 - H 12.2815771 7.9087691 0.9141922 - H 12.0140762 7.4462523 2.4573100 - O 11.8247738 12.7566204 2.6789658 - H 12.4236345 13.0046158 1.9174778 - H 12.1021805 11.8686085 3.0456822 - O 9.6808109 14.3973503 -0.2758712 - H 9.2520742 14.0023518 -1.0883744 - H 9.9084892 13.6677275 0.3689646 - O 8.2208652 9.9713545 -2.4611344 - H 8.5910625 9.2373753 -1.8917230 - H 8.6601248 9.9503202 -3.3592486 - O 11.6095486 9.8950558 -3.5273366 - H 11.8780298 8.9438820 -3.3750668 - H 12.0111160 10.4726381 -2.8166027 - O 12.6792173 6.0321817 3.5118492 - H 13.3787384 5.8798885 4.2100444 - H 11.8909912 5.4450130 3.6960592 - O 9.2079582 9.1610527 2.4343464 - H 8.2719278 9.5118198 2.4058805 - H 9.6033831 9.1914234 1.5163500 - O 9.5645943 6.0703869 2.2017982 - H 9.3570795 7.0468936 2.2598798 - H 9.5882120 5.7911372 1.2418698 - O 5.5241017 12.7777691 4.4972377 - H 6.4331656 12.6518497 4.1000624 - H 5.4150825 12.1662073 5.2808881 - O 14.5776234 5.5571766 1.4952512 - H 15.3528423 5.6298470 2.1227508 - H 13.7392359 5.8277206 1.9684451 - O 7.6997309 14.6161203 -4.6136398 - H 6.8189001 14.3701534 -4.2091174 - H 7.8760734 14.0342007 -5.4075379 - O 12.7691345 7.0950880 -3.3320818 - H 13.5477638 6.6186376 -3.7404099 - H 12.0434933 6.4369154 -3.1314447 - O 13.7848978 12.8438988 0.8106084 - H 14.2196217 11.9436188 0.8332528 - H 14.3757992 13.5109138 1.2643998 - O 4.5117450 5.1576982 -4.4187951 - H 4.3159986 4.8741031 -3.4800417 - H 4.6956153 4.3503237 -4.9794540 - O 9.3114519 10.3049374 -4.8924699 - H 10.1668568 10.2931786 -4.3746424 - H 9.3852644 9.6832561 -5.6722546 - O 10.4377747 14.3089342 4.1132898 - H 10.7110186 13.4441490 3.6919999 - H 10.0274038 14.9021454 3.4206879 - O 12.2092972 10.4599943 3.7191322 - H 12.0213270 9.7349043 3.0566273 - H 11.8360596 10.2022018 4.6103325 - O 9.6027269 6.9948044 -4.2777767 - H 9.1736412 6.0989609 -4.3933220 - H 9.8664074 7.3559747 -5.1722202 - O 4.2017593 10.1024332 0.7382495 - H 3.5012188 9.4722929 1.0731629 - H 5.1027184 9.7896605 1.0389931 - O 6.9407606 6.4652576 2.9602532 - H 7.8927670 6.1594419 2.9729347 - H 6.6557341 6.7064552 3.8879302 - O 7.8347015 12.4015942 3.5564666 - H 8.2893505 11.7033844 4.1094580 - H 8.0429525 12.2494116 2.5903025 - O 11.1863594 14.4261112 -2.7946639 - H 10.6251230 13.6457233 -2.5189631 - H 10.8703861 14.7678089 -3.6797647 - O 9.6808100 12.0016727 1.0617703 - H 10.4743671 12.2247238 1.6279130 - H 9.8577757 11.1561260 0.5580508 - O 5.1704950 9.8112965 -5.5818472 - H 5.4855833 10.0585594 -4.6655612 - H 4.2114816 10.0744705 -5.6868849 - O 6.3588710 8.8938408 2.0847447 - H 6.5783596 7.9304953 2.2389865 - H 5.9169908 9.2696142 2.8993227 - O 12.6443748 10.9986916 -1.3050275 - H 13.1764126 10.5182304 -0.6078227 - H 12.9696074 11.9412022 -1.3818203 - O 5.7784362 11.1746607 -3.1384490 - H 5.0428190 11.2959433 -2.4719965 - H 6.6471148 11.0543518 -2.6579030 - O 9.0890722 12.7293386 -2.4591238 - H 8.8168774 11.7740908 -2.5749307 - H 8.5016670 13.3135719 -3.0191481 - O 13.8238163 13.7845688 -1.8904058 - H 12.8882151 14.1036015 -2.0416343 - H 14.0013447 13.7259970 -0.9080343 - O 9.5816908 7.3106070 -1.6657813 - H 9.5233870 6.4751225 -1.1193681 - H 9.8018026 7.0751295 -2.6124077 - O 0.5452667 9.5389576 9.7340422 - H 1.0216732 10.2153111 9.1722755 - H 0.3297549 8.7361546 9.1781082 - O 3.3386919 7.2455568 9.1903267 - H 4.2550735 6.9468298 9.4567986 - H 3.2934303 7.3350677 8.1953697 - O 2.2071524 8.2292528 11.7030058 - H 2.4165771 7.9087691 10.7791920 - H 2.1490760 7.4462523 12.3223095 - O 1.9597735 12.7566204 12.5439653 - H 2.5586348 13.0046158 11.7824774 - H 2.2371807 11.8686085 12.9106817 - O -0.1841888 14.3973503 9.5891285 - H -0.6129253 14.0023518 8.7766256 - H 0.0434898 13.6677275 10.2339640 - O -1.6441346 9.9713545 7.4038653 - H -1.2739372 9.2373753 7.9732766 - H -1.2048746 9.9503202 6.5057511 - O 1.7445489 9.8950558 6.3376632 - H 2.0130303 8.9438820 6.4899330 - H 2.1461165 10.4726381 7.0483971 - O 2.8142173 6.0321817 13.3768492 - H 3.5137391 5.8798885 14.0750446 - H 2.0259912 5.4450130 13.5610590 - O -0.6570415 9.1610527 12.2993460 - H -1.5930719 9.5118198 12.2708797 - H -0.2616168 9.1914234 11.3813496 - O -0.3004059 6.0703869 12.0667982 - H -0.5079198 7.0468936 12.1248798 - H -0.2767875 5.7911372 11.1068697 - O -4.3408980 12.7777691 14.3622379 - H -3.4318342 12.6518497 13.9650621 - H -4.4499173 12.1662073 15.1458874 - O 4.7126236 5.5571766 11.3602505 - H 5.4878426 5.6298470 11.9877510 - H 3.8742359 5.8277206 11.8334446 - O -2.1652689 14.6161203 5.2513599 - H -3.0460997 14.3701534 5.6558824 - H -1.9889263 14.0342007 4.4574618 - O 2.9041348 7.0950880 6.5329180 - H 3.6827643 6.6186376 6.1245899 - H 2.1784940 6.4369154 6.7335548 - O 3.9198978 12.8438988 10.6756077 - H 4.3546219 11.9436188 10.6982527 - H 4.5107994 13.5109138 11.1293993 - O -5.3532548 5.1576982 5.4462047 - H -5.5490012 4.8741031 6.3849583 - H -5.1693845 4.3503237 4.8855457 - O -0.5535475 10.3049374 4.9725299 - H 0.3018571 10.2931786 5.4903574 - H -0.4797358 9.6832561 4.1927452 - O 0.5727751 14.3089342 13.9782896 - H 0.8460187 13.4441490 13.5569992 - H 0.1624043 14.9021454 13.2856874 - O 2.3442979 10.4599943 13.5841322 - H 2.1563275 9.7349043 12.9216270 - H 1.9710603 10.2022018 14.4753323 - O -0.2622731 6.9948044 5.5872231 - H -0.6913587 6.0989609 5.4716778 - H 0.0014073 7.3559747 4.6927795 - O -5.6632404 10.1024332 10.6032495 - H -6.3637810 9.4722929 10.9381628 - H -4.7622814 9.7896605 10.9039927 - O -2.9242394 6.4652576 12.8252525 - H -1.9722326 6.1594419 12.8379345 - H -3.2092657 6.7064552 13.7529297 - O -2.0302980 12.4015942 13.4214668 - H -1.5756495 11.7033844 13.9744577 - H -1.8220474 12.2494116 12.4553022 - O 1.3213593 14.4261112 7.0703359 - H 0.7601234 13.6457233 7.3460369 - H 1.0053859 14.7678089 6.1852350 - O -0.1841894 12.0016727 10.9267702 - H 0.6093670 12.2247238 11.4929123 - H -0.0072237 11.1561260 10.4230509 - O -4.6945047 9.8112965 4.2831526 - H -4.3794165 10.0585594 5.1994386 - H -5.6535182 10.0744705 4.1781149 - O -3.5061288 8.8938408 11.9497442 - H -3.2866402 7.9304953 12.1039867 - H -3.9480090 9.2696142 12.7643223 - O 2.7793756 10.9986916 8.5599728 - H 3.3114128 10.5182304 9.2571774 - H 3.1046073 11.9412022 8.4831791 - O -4.0865636 11.1746607 6.7265511 - H -4.8221807 11.2959433 7.3930035 - H -3.2178853 11.0543518 7.2070971 - O -0.7759274 12.7293386 7.4058762 - H -1.0481224 11.7740908 7.2900691 - H -1.3633324 13.3135719 6.8458519 - O 3.9588163 13.7845688 7.9745941 - H 3.0232153 14.1036015 7.8233652 - H 4.1363449 13.7259970 8.9569654 - O -0.2833094 7.3106070 8.1992188 - H -0.3416132 6.4751225 8.7456322 - H -0.0631971 7.0751295 7.2525921 - O 10.4102669 -0.3260423 9.7340422 - H 10.8866730 0.3503118 9.1722755 - H 10.1947546 -1.1288455 9.1781082 - O 13.2036915 -2.6194429 9.1903267 - H 14.1200733 -2.9181702 9.4567986 - H 13.1584301 -2.5299318 8.1953697 - O 12.0721521 -1.6357466 11.7030058 - H 12.2815771 -1.9562308 10.7791920 - H 12.0140762 -2.4187474 12.3223095 - O 11.8247738 2.8916209 12.5439653 - H 12.4236345 3.1396165 11.7824774 - H 12.1021805 2.0036089 12.9106817 - O 9.6808109 4.5323505 9.5891285 - H 9.2520742 4.1373515 8.7766256 - H 9.9084892 3.8027275 10.2339640 - O 8.2208652 0.1063547 7.4038653 - H 8.5910625 -0.6276242 7.9732766 - H 8.6601248 0.0853202 6.5057511 - O 11.6095486 0.0300564 6.3376632 - H 11.8780298 -0.9211178 6.4899330 - H 12.0111160 0.6076388 7.0483971 - O 12.6792173 -3.8328180 13.3768492 - H 13.3787384 -3.9851115 14.0750446 - H 11.8909912 -4.4199867 13.5610590 - O 9.2079582 -0.7039469 12.2993460 - H 8.2719278 -0.3531801 12.2708797 - H 9.6033831 -0.6735763 11.3813496 - O 9.5645943 -3.7946129 12.0667982 - H 9.3570795 -2.8181062 12.1248798 - H 9.5882120 -4.0738626 11.1068697 - O 5.5241017 2.9127693 14.3622379 - H 6.4331656 2.7868502 13.9650621 - H 5.4150825 2.3012078 15.1458874 - O 14.5776234 -4.3078232 11.3602505 - H 15.3528423 -4.2351527 11.9877510 - H 13.7392359 -4.0372791 11.8334446 - O 7.6997309 4.7511206 5.2513599 - H 6.8189001 4.5051541 5.6558824 - H 7.8760734 4.1692009 4.4574618 - O 12.7691345 -2.7699120 6.5329180 - H 13.5477638 -3.2463622 6.1245899 - H 12.0434933 -3.4280844 6.7335548 - O 13.7848978 2.9788985 10.6756077 - H 14.2196217 2.0786192 10.6982527 - H 14.3757992 3.6459136 11.1293993 - O 4.5117450 -4.7073016 5.4462047 - H 4.3159986 -4.9908967 6.3849583 - H 4.6956153 -5.5146761 4.8855457 - O 9.3114519 0.4399378 4.9725299 - H 10.1668568 0.4281786 5.4903574 - H 9.3852644 -0.1817439 4.1927452 - O 10.4377747 4.4439344 13.9782896 - H 10.7110186 3.5791492 13.5569992 - H 10.0274038 5.0371451 13.2856874 - O 12.2092972 0.5949942 13.5841322 - H 12.0213270 -0.1300955 12.9216270 - H 11.8360596 0.3372025 14.4753323 - O 9.6027269 -2.8701954 5.5872231 - H 9.1736412 -3.7660389 5.4716778 - H 9.8664074 -2.5090251 4.6927795 - O 4.2017593 0.2374333 10.6032495 - H 3.5012188 -0.3927068 10.9381628 - H 5.1027184 -0.0753395 10.9039927 - O 6.9407606 -3.3997424 12.8252525 - H 7.8927670 -3.7055576 12.8379345 - H 6.6557341 -3.1585443 13.7529297 - O 7.8347015 2.5365939 13.4214668 - H 8.2893505 1.8383847 13.9744577 - H 8.0429525 2.3844121 12.4553022 - O 11.1863594 4.5611110 7.0703359 - H 10.6251230 3.7807238 7.3460369 - H 10.8703861 4.9028096 6.1852350 - O 9.6808100 2.1366735 10.9267702 - H 10.4743671 2.3597240 11.4929123 - H 9.8577757 1.2911261 10.4230509 - O 5.1704950 -0.0537037 4.2831526 - H 5.4855833 0.1935600 5.1994386 - H 4.2114816 0.2094709 4.1781149 - O 6.3588710 -0.9711588 11.9497442 - H 6.5783596 -1.9345045 12.1039867 - H 5.9169908 -0.5953859 12.7643223 - O 12.6443748 1.1336914 8.5599728 - H 13.1764126 0.6532306 9.2571774 - H 12.9696074 2.0762029 8.4831791 - O 5.7784362 1.3096608 6.7265511 - H 5.0428190 1.4309431 7.3930035 - H 6.6471148 1.1893522 7.2070971 - O 9.0890722 2.8643389 7.4058762 - H 8.8168774 1.9090906 7.2900691 - H 8.5016670 3.4485724 6.8458519 - O 13.8238163 3.9195695 7.9745941 - H 12.8882151 4.2386012 7.8233652 - H 14.0013447 3.8609974 8.9569654 - O 9.5816908 -2.5543928 8.1992188 - H 9.5233870 -3.3898771 8.7456322 - H 9.8018026 -2.7898705 7.2525921 - O 10.4102669 9.5389576 9.7340422 - H 10.8866730 10.2153111 9.1722755 - H 10.1947546 8.7361546 9.1781082 - O 13.2036915 7.2455568 9.1903267 - H 14.1200733 6.9468298 9.4567986 - H 13.1584301 7.3350677 8.1953697 - O 12.0721521 8.2292528 11.7030058 - H 12.2815771 7.9087691 10.7791920 - H 12.0140762 7.4462523 12.3223095 - O 11.8247738 12.7566204 12.5439653 - H 12.4236345 13.0046158 11.7824774 - H 12.1021805 11.8686085 12.9106817 - O 9.6808109 14.3973503 9.5891285 - H 9.2520742 14.0023518 8.7766256 - H 9.9084892 13.6677275 10.2339640 - O 8.2208652 9.9713545 7.4038653 - H 8.5910625 9.2373753 7.9732766 - H 8.6601248 9.9503202 6.5057511 - O 11.6095486 9.8950558 6.3376632 - H 11.8780298 8.9438820 6.4899330 - H 12.0111160 10.4726381 7.0483971 - O 12.6792173 6.0321817 13.3768492 - H 13.3787384 5.8798885 14.0750446 - H 11.8909912 5.4450130 13.5610590 - O 9.2079582 9.1610527 12.2993460 - H 8.2719278 9.5118198 12.2708797 - H 9.6033831 9.1914234 11.3813496 - O 9.5645943 6.0703869 12.0667982 - H 9.3570795 7.0468936 12.1248798 - H 9.5882120 5.7911372 11.1068697 - O 5.5241017 12.7777691 14.3622379 - H 6.4331656 12.6518497 13.9650621 - H 5.4150825 12.1662073 15.1458874 - O 14.5776234 5.5571766 11.3602505 - H 15.3528423 5.6298470 11.9877510 - H 13.7392359 5.8277206 11.8334446 - O 7.6997309 14.6161203 5.2513599 - H 6.8189001 14.3701534 5.6558824 - H 7.8760734 14.0342007 4.4574618 - O 12.7691345 7.0950880 6.5329180 - H 13.5477638 6.6186376 6.1245899 - H 12.0434933 6.4369154 6.7335548 - O 13.7848978 12.8438988 10.6756077 - H 14.2196217 11.9436188 10.6982527 - H 14.3757992 13.5109138 11.1293993 - O 9.3114519 10.3049374 4.9725299 - H 10.1668568 10.2931786 5.4903574 - H 9.3852644 9.6832561 4.1927452 - O 10.4377747 14.3089342 13.9782896 - H 10.7110186 13.4441490 13.5569992 - H 10.0274038 14.9021454 13.2856874 - O 12.2092972 10.4599943 13.5841322 - H 12.0213270 9.7349043 12.9216270 - H 11.8360596 10.2022018 14.4753323 - O 9.6027269 6.9948044 5.5872231 - H 9.1736412 6.0989609 5.4716778 - H 9.8664074 7.3559747 4.6927795 - O 4.2017593 10.1024332 10.6032495 - H 3.5012188 9.4722929 10.9381628 - H 5.1027184 9.7896605 10.9039927 - O 6.9407606 6.4652576 12.8252525 - H 7.8927670 6.1594419 12.8379345 - H 6.6557341 6.7064552 13.7529297 - O 7.8347015 12.4015942 13.4214668 - H 8.2893505 11.7033844 13.9744577 - H 8.0429525 12.2494116 12.4553022 - O 11.1863594 14.4261112 7.0703359 - H 10.6251230 13.6457233 7.3460369 - H 10.8703861 14.7678089 6.1852350 - O 9.6808100 12.0016727 10.9267702 - H 10.4743671 12.2247238 11.4929123 - H 9.8577757 11.1561260 10.4230509 - O 5.1704950 9.8112965 4.2831526 - H 5.4855833 10.0585594 5.1994386 - H 4.2114816 10.0744705 4.1781149 - O 6.3588710 8.8938408 11.9497442 - H 6.5783596 7.9304953 12.1039867 - H 5.9169908 9.2696142 12.7643223 - O 12.6443748 10.9986916 8.5599728 - H 13.1764126 10.5182304 9.2571774 - H 12.9696074 11.9412022 8.4831791 - O 5.7784362 11.1746607 6.7265511 - H 5.0428190 11.2959433 7.3930035 - H 6.6471148 11.0543518 7.2070971 - O 9.0890722 12.7293386 7.4058762 - H 8.8168774 11.7740908 7.2900691 - H 8.5016670 13.3135719 6.8458519 - O 13.8238163 13.7845688 7.9745941 - H 12.8882151 14.1036015 7.8233652 - H 14.0013447 13.7259970 8.9569654 - F2 4.6117450 5.3576982 5.5462047 - F3 9.4316908 7.1106070 8.0992188 - &END COORD &END SUBSYS - &END FORCE_EVAL - &FORCE_EVAL +&END FORCE_EVAL + +&FORCE_EVAL METHOD FIST &MM &FORCEFIELD @@ -1702,7 +1755,7 @@ ATOM H CHARGE 0.4238 &END CHARGE - &CHARGE + &CHARGE ATOM F2 CHARGE 3.0000 &END CHARGE @@ -1712,903 +1765,855 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES - &LENNARD-JONES - atoms F3 O + &LENNARD-JONES + ATOMS F3 O EPSILON 35.651 + RCUT 11.4 SIGMA 2.6366 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms F3 F3 + ATOMS F3 F3 EPSILON 16.254 - SIGMA 2.2 RCUT 11.4 + SIGMA 2.2 &END LENNARD-JONES &LENNARD-JONES - atoms F2 F3 + ATOMS F2 F3 EPSILON 16.254 - SIGMA 2.2 RCUT 11.4 + SIGMA 2.2 &END LENNARD-JONES &LENNARD-JONES - atoms F3 H + ATOMS F3 H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &LENNARD-JONES - atoms F2 O + ATOMS F2 O EPSILON 35.651 + RCUT 11.4 SIGMA 2.6366 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms F2 F2 + ATOMS F2 F2 EPSILON 16.254 - SIGMA 2.2 RCUT 11.4 + SIGMA 2.2 &END LENNARD-JONES &LENNARD-JONES - atoms F2 H + ATOMS F2 H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD &END POISSON &END MM &SUBSYS + &CELL + ABC 19.7299995 19.7299995 19.7299995 + &END CELL + &COORD + O 0.5452667 -0.3260423 -0.1309573 + H 1.0216732 0.3503118 -0.6927247 + H 0.3297549 -1.1288455 -0.6868913 + O 3.3386919 -2.6194429 -0.6746731 + H 4.2550735 -2.9181702 -0.4082008 + H 3.2934303 -2.5299318 -1.6696303 + O 2.2071524 -1.6357466 1.8380059 + H 2.4165771 -1.9562308 0.9141922 + H 2.1490760 -2.4187474 2.4573100 + O 1.9597735 2.8916209 2.6789658 + H 2.5586348 3.1396165 1.9174778 + H 2.2371807 2.0036089 3.0456822 + O -0.1841888 4.5323505 -0.2758712 + H -0.6129253 4.1373515 -1.0883744 + H 0.0434898 3.8027275 0.3689646 + O -1.6441346 0.1063547 -2.4611344 + H -1.2739372 -0.6276242 -1.8917230 + H -1.2048746 0.0853202 -3.3592486 + O 1.7445489 0.0300564 -3.5273366 + H 2.0130303 -0.9211178 -3.3750668 + H 2.1461165 0.6076388 -2.8166027 + O 2.8142173 -3.8328180 3.5118492 + H 3.5137391 -3.9851115 4.2100444 + H 2.0259912 -4.4199867 3.6960592 + O -0.6570415 -0.7039469 2.4343464 + H -1.5930719 -0.3531801 2.4058805 + H -0.2616168 -0.6735763 1.5163500 + O -0.3004059 -3.7946129 2.2017982 + H -0.5079198 -2.8181062 2.2598798 + H -0.2767875 -4.0738626 1.2418698 + O -4.3408980 2.9127693 4.4972377 + H -3.4318342 2.7868502 4.1000624 + H -4.4499173 2.3012078 5.2808881 + O 4.7126236 -4.3078232 1.4952512 + H 5.4878426 -4.2351527 2.1227508 + H 3.8742359 -4.0372791 1.9684451 + O -2.1652689 4.7511206 -4.6136398 + H -3.0460997 4.5051541 -4.2091174 + H -1.9889263 4.1692009 -5.4075379 + O 2.9041348 -2.7699120 -3.3320818 + H 3.6827643 -3.2463622 -3.7404099 + H 2.1784940 -3.4280844 -3.1314447 + O 3.9198978 2.9788985 0.8106084 + H 4.3546219 2.0786192 0.8332528 + H 4.5107994 3.6459136 1.2643998 + O -5.3532548 -4.7073016 -4.4187951 + H -5.5490012 -4.9908967 -3.4800417 + H -5.1693845 -5.5146761 -4.9794540 + O -0.5535475 0.4399378 -4.8924699 + H 0.3018571 0.4281786 -4.3746424 + H -0.4797358 -0.1817439 -5.6722546 + O 0.5727751 4.4439344 4.1132898 + H 0.8460187 3.5791492 3.6919999 + H 0.1624043 5.0371451 3.4206879 + O 2.3442979 0.5949942 3.7191322 + H 2.1563275 -0.1300955 3.0566273 + H 1.9710603 0.3372025 4.6103325 + O -0.2622731 -2.8701954 -4.2777767 + H -0.6913587 -3.7660389 -4.3933220 + H 0.0014073 -2.5090251 -5.1722202 + O -5.6632404 0.2374333 0.7382495 + H -6.3637810 -0.3927068 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1.9684451 - O 7.6997309 4.7511206 -4.6136398 - H 6.8189001 4.5051541 -4.2091174 - H 7.8760734 4.1692009 -5.4075379 - O 12.7691345 -2.7699120 -3.3320818 - H 13.5477638 -3.2463622 -3.7404099 - H 12.0434933 -3.4280844 -3.1314447 - O 13.7848978 2.9788985 0.8106084 - H 14.2196217 2.0786192 0.8332528 - H 14.3757992 3.6459136 1.2643998 - O 4.5117450 -4.7073016 -4.4187951 - H 4.3159986 -4.9908967 -3.4800417 - H 4.6956153 -5.5146761 -4.9794540 - O 9.3114519 0.4399378 -4.8924699 - H 10.1668568 0.4281786 -4.3746424 - H 9.3852644 -0.1817439 -5.6722546 - O 10.4377747 4.4439344 4.1132898 - H 10.7110186 3.5791492 3.6919999 - H 10.0274038 5.0371451 3.4206879 - O 12.2092972 0.5949942 3.7191322 - H 12.0213270 -0.1300955 3.0566273 - H 11.8360596 0.3372025 4.6103325 - O 9.6027269 -2.8701954 -4.2777767 - H 9.1736412 -3.7660389 -4.3933220 - H 9.8664074 -2.5090251 -5.1722202 - O 4.2017593 0.2374333 0.7382495 - H 3.5012188 -0.3927068 1.0731629 - H 5.1027184 -0.0753395 1.0389931 - O 6.9407606 -3.3997424 2.9602532 - H 7.8927670 -3.7055576 2.9729347 - H 6.6557341 -3.1585443 3.8879302 - O 7.8347015 2.5365939 3.5564666 - H 8.2893505 1.8383847 4.1094580 - H 8.0429525 2.3844121 2.5903025 - O 11.1863594 4.5611110 -2.7946639 - H 10.6251230 3.7807238 -2.5189631 - H 10.8703861 4.9028096 -3.6797647 - O 9.6808100 2.1366735 1.0617703 - H 10.4743671 2.3597240 1.6279130 - H 9.8577757 1.2911261 0.5580508 - O 5.1704950 -0.0537037 -5.5818472 - H 5.4855833 0.1935600 -4.6655612 - H 4.2114816 0.2094709 -5.6868849 - O 6.3588710 -0.9711588 2.0847447 - H 6.5783596 -1.9345045 2.2389865 - H 5.9169908 -0.5953859 2.8993227 - O 12.6443748 1.1336914 -1.3050275 - H 13.1764126 0.6532306 -0.6078227 - H 12.9696074 2.0762029 -1.3818203 - O 5.7784362 1.3096608 -3.1384490 - H 5.0428190 1.4309431 -2.4719965 - H 6.6471148 1.1893522 -2.6579030 - O 9.0890722 2.8643389 -2.4591238 - H 8.8168774 1.9090906 -2.5749307 - H 8.5016670 3.4485724 -3.0191481 - O 13.8238163 3.9195695 -1.8904058 - H 12.8882151 4.2386012 -2.0416343 - H 14.0013447 3.8609974 -0.9080343 - O 9.5816908 -2.5543928 -1.6657813 - H 9.5233870 -3.3898771 -1.1193681 - H 9.8018026 -2.7898705 -2.6124077 - O 0.5452667 9.5389576 -0.1309573 - H 1.0216732 10.2153111 -0.6927247 - H 0.3297549 8.7361546 -0.6868913 - O 3.3386919 7.2455568 -0.6746731 - H 4.2550735 6.9468298 -0.4082008 - H 3.2934303 7.3350677 -1.6696303 - O 2.2071524 8.2292528 1.8380059 - H 2.4165771 7.9087691 0.9141922 - H 2.1490760 7.4462523 2.4573100 - O 1.9597735 12.7566204 2.6789658 - H 2.5586348 13.0046158 1.9174778 - H 2.2371807 11.8686085 3.0456822 - O -0.1841888 14.3973503 -0.2758712 - H -0.6129253 14.0023518 -1.0883744 - H 0.0434898 13.6677275 0.3689646 - O -1.6441346 9.9713545 -2.4611344 - H -1.2739372 9.2373753 -1.8917230 - H -1.2048746 9.9503202 -3.3592486 - O 1.7445489 9.8950558 -3.5273366 - H 2.0130303 8.9438820 -3.3750668 - H 2.1461165 10.4726381 -2.8166027 - O 2.8142173 6.0321817 3.5118492 - H 3.5137391 5.8798885 4.2100444 - H 2.0259912 5.4450130 3.6960592 - O -0.6570415 9.1610527 2.4343464 - H -1.5930719 9.5118198 2.4058805 - H -0.2616168 9.1914234 1.5163500 - O -0.3004059 6.0703869 2.2017982 - H -0.5079198 7.0468936 2.2598798 - H -0.2767875 5.7911372 1.2418698 - O -4.3408980 12.7777691 4.4972377 - H -3.4318342 12.6518497 4.1000624 - H -4.4499173 12.1662073 5.2808881 - O 4.7126236 5.5571766 1.4952512 - H 5.4878426 5.6298470 2.1227508 - H 3.8742359 5.8277206 1.9684451 - O -2.1652689 14.6161203 -4.6136398 - H -3.0460997 14.3701534 -4.2091174 - H -1.9889263 14.0342007 -5.4075379 - O 2.9041348 7.0950880 -3.3320818 - H 3.6827643 6.6186376 -3.7404099 - H 2.1784940 6.4369154 -3.1314447 - O 3.9198978 12.8438988 0.8106084 - H 4.3546219 11.9436188 0.8332528 - H 4.5107994 13.5109138 1.2643998 - O -5.3532548 5.1576982 -4.4187951 - H -5.5490012 4.8741031 -3.4800417 - H -5.1693845 4.3503237 -4.9794540 - O -0.5535475 10.3049374 -4.8924699 - H 0.3018571 10.2931786 -4.3746424 - H -0.4797358 9.6832561 -5.6722546 - O 0.5727751 14.3089342 4.1132898 - H 0.8460187 13.4441490 3.6919999 - H 0.1624043 14.9021454 3.4206879 - O 2.3442979 10.4599943 3.7191322 - H 2.1563275 9.7349043 3.0566273 - H 1.9710603 10.2022018 4.6103325 - O -0.2622731 6.9948044 -4.2777767 - H -0.6913587 6.0989609 -4.3933220 - H 0.0014073 7.3559747 -5.1722202 - O -5.6632404 10.1024332 0.7382495 - H -6.3637810 9.4722929 1.0731629 - H -4.7622814 9.7896605 1.0389931 - O -2.9242394 6.4652576 2.9602532 - H -1.9722326 6.1594419 2.9729347 - H -3.2092657 6.7064552 3.8879302 - O -2.0302980 12.4015942 3.5564666 - H -1.5756495 11.7033844 4.1094580 - H -1.8220474 12.2494116 2.5903025 - O 1.3213593 14.4261112 -2.7946639 - H 0.7601234 13.6457233 -2.5189631 - H 1.0053859 14.7678089 -3.6797647 - O -0.1841894 12.0016727 1.0617703 - H 0.6093670 12.2247238 1.6279130 - H -0.0072237 11.1561260 0.5580508 - O -4.6945047 9.8112965 -5.5818472 - H -4.3794165 10.0585594 -4.6655612 - H -5.6535182 10.0744705 -5.6868849 - O -3.5061288 8.8938408 2.0847447 - H -3.2866402 7.9304953 2.2389865 - H -3.9480090 9.2696142 2.8993227 - O 2.7793756 10.9986916 -1.3050275 - H 3.3114128 10.5182304 -0.6078227 - H 3.1046073 11.9412022 -1.3818203 - O -4.0865636 11.1746607 -3.1384490 - H -4.8221807 11.2959433 -2.4719965 - H -3.2178853 11.0543518 -2.6579030 - O -0.7759274 12.7293386 -2.4591238 - H -1.0481224 11.7740908 -2.5749307 - H -1.3633324 13.3135719 -3.0191481 - O 3.9588163 13.7845688 -1.8904058 - H 3.0232153 14.1036015 -2.0416343 - H 4.1363449 13.7259970 -0.9080343 - O -0.2833094 7.3106070 -1.6657813 - H -0.3416132 6.4751225 -1.1193681 - H -0.0631971 7.0751295 -2.6124077 - O 0.5452667 -0.3260423 9.7340422 - H 1.0216732 0.3503118 9.1722755 - H 0.3297549 -1.1288455 9.1781082 - O 3.3386919 -2.6194429 9.1903267 - H 4.2550735 -2.9181702 9.4567986 - H 3.2934303 -2.5299318 8.1953697 - O 2.2071524 -1.6357466 11.7030058 - H 2.4165771 -1.9562308 10.7791920 - H 2.1490760 -2.4187474 12.3223095 - O 1.9597735 2.8916209 12.5439653 - H 2.5586348 3.1396165 11.7824774 - H 2.2371807 2.0036089 12.9106817 - O -0.1841888 4.5323505 9.5891285 - H -0.6129253 4.1373515 8.7766256 - H 0.0434898 3.8027275 10.2339640 - O -1.6441346 0.1063547 7.4038653 - H -1.2739372 -0.6276242 7.9732766 - H -1.2048746 0.0853202 6.5057511 - O 1.7445489 0.0300564 6.3376632 - H 2.0130303 -0.9211178 6.4899330 - H 2.1461165 0.6076388 7.0483971 - O 2.8142173 -3.8328180 13.3768492 - H 3.5137391 -3.9851115 14.0750446 - H 2.0259912 -4.4199867 13.5610590 - O -0.6570415 -0.7039469 12.2993460 - H -1.5930719 -0.3531801 12.2708797 - H -0.2616168 -0.6735763 11.3813496 - O -0.3004059 -3.7946129 12.0667982 - H -0.5079198 -2.8181062 12.1248798 - H -0.2767875 -4.0738626 11.1068697 - O -4.3408980 2.9127693 14.3622379 - H -3.4318342 2.7868502 13.9650621 - H -4.4499173 2.3012078 15.1458874 - O 4.7126236 -4.3078232 11.3602505 - H 5.4878426 -4.2351527 11.9877510 - H 3.8742359 -4.0372791 11.8334446 - O -2.1652689 4.7511206 5.2513599 - H -3.0460997 4.5051541 5.6558824 - H -1.9889263 4.1692009 4.4574618 - O 2.9041348 -2.7699120 6.5329180 - H 3.6827643 -3.2463622 6.1245899 - H 2.1784940 -3.4280844 6.7335548 - O 3.9198978 2.9788985 10.6756077 - H 4.3546219 2.0786192 10.6982527 - H 4.5107994 3.6459136 11.1293993 - O -5.3532548 -4.7073016 5.4462047 - H -5.5490012 -4.9908967 6.3849583 - H -5.1693845 -5.5146761 4.8855457 - O -0.5535475 0.4399378 4.9725299 - H 0.3018571 0.4281786 5.4903574 - H -0.4797358 -0.1817439 4.1927452 - O 0.5727751 4.4439344 13.9782896 - H 0.8460187 3.5791492 13.5569992 - H 0.1624043 5.0371451 13.2856874 - O 2.3442979 0.5949942 13.5841322 - H 2.1563275 -0.1300955 12.9216270 - H 1.9710603 0.3372025 14.4753323 - O -0.2622731 -2.8701954 5.5872231 - H -0.6913587 -3.7660389 5.4716778 - H 0.0014073 -2.5090251 4.6927795 - O -5.6632404 0.2374333 10.6032495 - H -6.3637810 -0.3927068 10.9381628 - H -4.7622814 -0.0753395 10.9039927 - O -2.9242394 -3.3997424 12.8252525 - H -1.9722326 -3.7055576 12.8379345 - H -3.2092657 -3.1585443 13.7529297 - O -2.0302980 2.5365939 13.4214668 - H -1.5756495 1.8383847 13.9744577 - H -1.8220474 2.3844121 12.4553022 - O 1.3213593 4.5611110 7.0703359 - H 0.7601234 3.7807238 7.3460369 - H 1.0053859 4.9028096 6.1852350 - O -0.1841894 2.1366735 10.9267702 - H 0.6093670 2.3597240 11.4929123 - H -0.0072237 1.2911261 10.4230509 - O -4.6945047 -0.0537037 4.2831526 - H -4.3794165 0.1935600 5.1994386 - H -5.6535182 0.2094709 4.1781149 - O -3.5061288 -0.9711588 11.9497442 - H -3.2866402 -1.9345045 12.1039867 - H -3.9480090 -0.5953859 12.7643223 - O 2.7793756 1.1336914 8.5599728 - H 3.3114128 0.6532306 9.2571774 - H 3.1046073 2.0762029 8.4831791 - O -4.0865636 1.3096608 6.7265511 - H -4.8221807 1.4309431 7.3930035 - H -3.2178853 1.1893522 7.2070971 - O -0.7759274 2.8643389 7.4058762 - H -1.0481224 1.9090906 7.2900691 - H -1.3633324 3.4485724 6.8458519 - O 3.9588163 3.9195695 7.9745941 - H 3.0232153 4.2386012 7.8233652 - H 4.1363449 3.8609974 8.9569654 - O -0.2833094 -2.5543928 8.1992188 - H -0.3416132 -3.3898771 8.7456322 - H -0.0631971 -2.7898705 7.2525921 - O 10.4102669 9.5389576 -0.1309573 - H 10.8866730 10.2153111 -0.6927247 - H 10.1947546 8.7361546 -0.6868913 - O 13.2036915 7.2455568 -0.6746731 - H 14.1200733 6.9468298 -0.4082008 - H 13.1584301 7.3350677 -1.6696303 - O 12.0721521 8.2292528 1.8380059 - H 12.2815771 7.9087691 0.9141922 - H 12.0140762 7.4462523 2.4573100 - O 11.8247738 12.7566204 2.6789658 - H 12.4236345 13.0046158 1.9174778 - H 12.1021805 11.8686085 3.0456822 - O 9.6808109 14.3973503 -0.2758712 - H 9.2520742 14.0023518 -1.0883744 - H 9.9084892 13.6677275 0.3689646 - O 8.2208652 9.9713545 -2.4611344 - H 8.5910625 9.2373753 -1.8917230 - H 8.6601248 9.9503202 -3.3592486 - O 11.6095486 9.8950558 -3.5273366 - H 11.8780298 8.9438820 -3.3750668 - H 12.0111160 10.4726381 -2.8166027 - O 12.6792173 6.0321817 3.5118492 - H 13.3787384 5.8798885 4.2100444 - H 11.8909912 5.4450130 3.6960592 - O 9.2079582 9.1610527 2.4343464 - H 8.2719278 9.5118198 2.4058805 - H 9.6033831 9.1914234 1.5163500 - O 9.5645943 6.0703869 2.2017982 - H 9.3570795 7.0468936 2.2598798 - H 9.5882120 5.7911372 1.2418698 - O 5.5241017 12.7777691 4.4972377 - H 6.4331656 12.6518497 4.1000624 - H 5.4150825 12.1662073 5.2808881 - O 14.5776234 5.5571766 1.4952512 - H 15.3528423 5.6298470 2.1227508 - H 13.7392359 5.8277206 1.9684451 - O 7.6997309 14.6161203 -4.6136398 - H 6.8189001 14.3701534 -4.2091174 - H 7.8760734 14.0342007 -5.4075379 - O 12.7691345 7.0950880 -3.3320818 - H 13.5477638 6.6186376 -3.7404099 - H 12.0434933 6.4369154 -3.1314447 - O 13.7848978 12.8438988 0.8106084 - H 14.2196217 11.9436188 0.8332528 - H 14.3757992 13.5109138 1.2643998 - O 4.5117450 5.1576982 -4.4187951 - H 4.3159986 4.8741031 -3.4800417 - H 4.6956153 4.3503237 -4.9794540 - O 9.3114519 10.3049374 -4.8924699 - H 10.1668568 10.2931786 -4.3746424 - H 9.3852644 9.6832561 -5.6722546 - O 10.4377747 14.3089342 4.1132898 - H 10.7110186 13.4441490 3.6919999 - H 10.0274038 14.9021454 3.4206879 - O 12.2092972 10.4599943 3.7191322 - H 12.0213270 9.7349043 3.0566273 - H 11.8360596 10.2022018 4.6103325 - O 9.6027269 6.9948044 -4.2777767 - H 9.1736412 6.0989609 -4.3933220 - H 9.8664074 7.3559747 -5.1722202 - O 4.2017593 10.1024332 0.7382495 - H 3.5012188 9.4722929 1.0731629 - H 5.1027184 9.7896605 1.0389931 - O 6.9407606 6.4652576 2.9602532 - H 7.8927670 6.1594419 2.9729347 - H 6.6557341 6.7064552 3.8879302 - O 7.8347015 12.4015942 3.5564666 - H 8.2893505 11.7033844 4.1094580 - H 8.0429525 12.2494116 2.5903025 - O 11.1863594 14.4261112 -2.7946639 - H 10.6251230 13.6457233 -2.5189631 - H 10.8703861 14.7678089 -3.6797647 - O 9.6808100 12.0016727 1.0617703 - H 10.4743671 12.2247238 1.6279130 - H 9.8577757 11.1561260 0.5580508 - O 5.1704950 9.8112965 -5.5818472 - H 5.4855833 10.0585594 -4.6655612 - H 4.2114816 10.0744705 -5.6868849 - O 6.3588710 8.8938408 2.0847447 - H 6.5783596 7.9304953 2.2389865 - H 5.9169908 9.2696142 2.8993227 - O 12.6443748 10.9986916 -1.3050275 - H 13.1764126 10.5182304 -0.6078227 - H 12.9696074 11.9412022 -1.3818203 - O 5.7784362 11.1746607 -3.1384490 - H 5.0428190 11.2959433 -2.4719965 - H 6.6471148 11.0543518 -2.6579030 - O 9.0890722 12.7293386 -2.4591238 - H 8.8168774 11.7740908 -2.5749307 - H 8.5016670 13.3135719 -3.0191481 - O 13.8238163 13.7845688 -1.8904058 - H 12.8882151 14.1036015 -2.0416343 - H 14.0013447 13.7259970 -0.9080343 - O 9.5816908 7.3106070 -1.6657813 - H 9.5233870 6.4751225 -1.1193681 - H 9.8018026 7.0751295 -2.6124077 - O 0.5452667 9.5389576 9.7340422 - H 1.0216732 10.2153111 9.1722755 - H 0.3297549 8.7361546 9.1781082 - O 3.3386919 7.2455568 9.1903267 - H 4.2550735 6.9468298 9.4567986 - H 3.2934303 7.3350677 8.1953697 - O 2.2071524 8.2292528 11.7030058 - H 2.4165771 7.9087691 10.7791920 - H 2.1490760 7.4462523 12.3223095 - O 1.9597735 12.7566204 12.5439653 - H 2.5586348 13.0046158 11.7824774 - H 2.2371807 11.8686085 12.9106817 - O -0.1841888 14.3973503 9.5891285 - H -0.6129253 14.0023518 8.7766256 - H 0.0434898 13.6677275 10.2339640 - O -1.6441346 9.9713545 7.4038653 - H -1.2739372 9.2373753 7.9732766 - H -1.2048746 9.9503202 6.5057511 - O 1.7445489 9.8950558 6.3376632 - H 2.0130303 8.9438820 6.4899330 - H 2.1461165 10.4726381 7.0483971 - O 2.8142173 6.0321817 13.3768492 - H 3.5137391 5.8798885 14.0750446 - H 2.0259912 5.4450130 13.5610590 - O -0.6570415 9.1610527 12.2993460 - H -1.5930719 9.5118198 12.2708797 - H -0.2616168 9.1914234 11.3813496 - O -0.3004059 6.0703869 12.0667982 - H -0.5079198 7.0468936 12.1248798 - H -0.2767875 5.7911372 11.1068697 - O -4.3408980 12.7777691 14.3622379 - H -3.4318342 12.6518497 13.9650621 - H -4.4499173 12.1662073 15.1458874 - O 4.7126236 5.5571766 11.3602505 - H 5.4878426 5.6298470 11.9877510 - H 3.8742359 5.8277206 11.8334446 - O -2.1652689 14.6161203 5.2513599 - H -3.0460997 14.3701534 5.6558824 - H -1.9889263 14.0342007 4.4574618 - O 2.9041348 7.0950880 6.5329180 - H 3.6827643 6.6186376 6.1245899 - H 2.1784940 6.4369154 6.7335548 - O 3.9198978 12.8438988 10.6756077 - H 4.3546219 11.9436188 10.6982527 - H 4.5107994 13.5109138 11.1293993 - O -5.3532548 5.1576982 5.4462047 - H -5.5490012 4.8741031 6.3849583 - H -5.1693845 4.3503237 4.8855457 - O -0.5535475 10.3049374 4.9725299 - H 0.3018571 10.2931786 5.4903574 - H -0.4797358 9.6832561 4.1927452 - O 0.5727751 14.3089342 13.9782896 - H 0.8460187 13.4441490 13.5569992 - H 0.1624043 14.9021454 13.2856874 - O 2.3442979 10.4599943 13.5841322 - H 2.1563275 9.7349043 12.9216270 - H 1.9710603 10.2022018 14.4753323 - O -0.2622731 6.9948044 5.5872231 - H -0.6913587 6.0989609 5.4716778 - H 0.0014073 7.3559747 4.6927795 - O -5.6632404 10.1024332 10.6032495 - H -6.3637810 9.4722929 10.9381628 - H -4.7622814 9.7896605 10.9039927 - O -2.9242394 6.4652576 12.8252525 - H -1.9722326 6.1594419 12.8379345 - H -3.2092657 6.7064552 13.7529297 - O -2.0302980 12.4015942 13.4214668 - H -1.5756495 11.7033844 13.9744577 - H -1.8220474 12.2494116 12.4553022 - O 1.3213593 14.4261112 7.0703359 - H 0.7601234 13.6457233 7.3460369 - H 1.0053859 14.7678089 6.1852350 - O -0.1841894 12.0016727 10.9267702 - H 0.6093670 12.2247238 11.4929123 - H -0.0072237 11.1561260 10.4230509 - O -4.6945047 9.8112965 4.2831526 - H -4.3794165 10.0585594 5.1994386 - H -5.6535182 10.0744705 4.1781149 - O -3.5061288 8.8938408 11.9497442 - H -3.2866402 7.9304953 12.1039867 - H -3.9480090 9.2696142 12.7643223 - O 2.7793756 10.9986916 8.5599728 - H 3.3114128 10.5182304 9.2571774 - H 3.1046073 11.9412022 8.4831791 - O -4.0865636 11.1746607 6.7265511 - H -4.8221807 11.2959433 7.3930035 - H -3.2178853 11.0543518 7.2070971 - O -0.7759274 12.7293386 7.4058762 - H -1.0481224 11.7740908 7.2900691 - H -1.3633324 13.3135719 6.8458519 - O 3.9588163 13.7845688 7.9745941 - H 3.0232153 14.1036015 7.8233652 - H 4.1363449 13.7259970 8.9569654 - O -0.2833094 7.3106070 8.1992188 - H -0.3416132 6.4751225 8.7456322 - H -0.0631971 7.0751295 7.2525921 - O 10.4102669 -0.3260423 9.7340422 - H 10.8866730 0.3503118 9.1722755 - H 10.1947546 -1.1288455 9.1781082 - O 13.2036915 -2.6194429 9.1903267 - H 14.1200733 -2.9181702 9.4567986 - H 13.1584301 -2.5299318 8.1953697 - O 12.0721521 -1.6357466 11.7030058 - H 12.2815771 -1.9562308 10.7791920 - H 12.0140762 -2.4187474 12.3223095 - O 11.8247738 2.8916209 12.5439653 - H 12.4236345 3.1396165 11.7824774 - H 12.1021805 2.0036089 12.9106817 - O 9.6808109 4.5323505 9.5891285 - H 9.2520742 4.1373515 8.7766256 - H 9.9084892 3.8027275 10.2339640 - O 8.2208652 0.1063547 7.4038653 - H 8.5910625 -0.6276242 7.9732766 - H 8.6601248 0.0853202 6.5057511 - O 11.6095486 0.0300564 6.3376632 - H 11.8780298 -0.9211178 6.4899330 - H 12.0111160 0.6076388 7.0483971 - O 12.6792173 -3.8328180 13.3768492 - H 13.3787384 -3.9851115 14.0750446 - H 11.8909912 -4.4199867 13.5610590 - O 9.2079582 -0.7039469 12.2993460 - H 8.2719278 -0.3531801 12.2708797 - H 9.6033831 -0.6735763 11.3813496 - O 9.5645943 -3.7946129 12.0667982 - H 9.3570795 -2.8181062 12.1248798 - H 9.5882120 -4.0738626 11.1068697 - O 5.5241017 2.9127693 14.3622379 - H 6.4331656 2.7868502 13.9650621 - H 5.4150825 2.3012078 15.1458874 - O 14.5776234 -4.3078232 11.3602505 - H 15.3528423 -4.2351527 11.9877510 - H 13.7392359 -4.0372791 11.8334446 - O 7.6997309 4.7511206 5.2513599 - H 6.8189001 4.5051541 5.6558824 - H 7.8760734 4.1692009 4.4574618 - O 12.7691345 -2.7699120 6.5329180 - H 13.5477638 -3.2463622 6.1245899 - H 12.0434933 -3.4280844 6.7335548 - O 13.7848978 2.9788985 10.6756077 - H 14.2196217 2.0786192 10.6982527 - H 14.3757992 3.6459136 11.1293993 - O 4.5117450 -4.7073016 5.4462047 - H 4.3159986 -4.9908967 6.3849583 - H 4.6956153 -5.5146761 4.8855457 - O 9.3114519 0.4399378 4.9725299 - H 10.1668568 0.4281786 5.4903574 - H 9.3852644 -0.1817439 4.1927452 - O 10.4377747 4.4439344 13.9782896 - H 10.7110186 3.5791492 13.5569992 - H 10.0274038 5.0371451 13.2856874 - O 12.2092972 0.5949942 13.5841322 - H 12.0213270 -0.1300955 12.9216270 - H 11.8360596 0.3372025 14.4753323 - O 9.6027269 -2.8701954 5.5872231 - H 9.1736412 -3.7660389 5.4716778 - H 9.8664074 -2.5090251 4.6927795 - O 4.2017593 0.2374333 10.6032495 - H 3.5012188 -0.3927068 10.9381628 - H 5.1027184 -0.0753395 10.9039927 - O 6.9407606 -3.3997424 12.8252525 - H 7.8927670 -3.7055576 12.8379345 - H 6.6557341 -3.1585443 13.7529297 - O 7.8347015 2.5365939 13.4214668 - H 8.2893505 1.8383847 13.9744577 - H 8.0429525 2.3844121 12.4553022 - O 11.1863594 4.5611110 7.0703359 - H 10.6251230 3.7807238 7.3460369 - H 10.8703861 4.9028096 6.1852350 - O 9.6808100 2.1366735 10.9267702 - H 10.4743671 2.3597240 11.4929123 - H 9.8577757 1.2911261 10.4230509 - O 5.1704950 -0.0537037 4.2831526 - H 5.4855833 0.1935600 5.1994386 - H 4.2114816 0.2094709 4.1781149 - O 6.3588710 -0.9711588 11.9497442 - H 6.5783596 -1.9345045 12.1039867 - H 5.9169908 -0.5953859 12.7643223 - O 12.6443748 1.1336914 8.5599728 - H 13.1764126 0.6532306 9.2571774 - H 12.9696074 2.0762029 8.4831791 - O 5.7784362 1.3096608 6.7265511 - H 5.0428190 1.4309431 7.3930035 - H 6.6471148 1.1893522 7.2070971 - O 9.0890722 2.8643389 7.4058762 - H 8.8168774 1.9090906 7.2900691 - H 8.5016670 3.4485724 6.8458519 - O 13.8238163 3.9195695 7.9745941 - H 12.8882151 4.2386012 7.8233652 - H 14.0013447 3.8609974 8.9569654 - O 9.5816908 -2.5543928 8.1992188 - H 9.5233870 -3.3898771 8.7456322 - H 9.8018026 -2.7898705 7.2525921 - O 10.4102669 9.5389576 9.7340422 - H 10.8866730 10.2153111 9.1722755 - H 10.1947546 8.7361546 9.1781082 - O 13.2036915 7.2455568 9.1903267 - H 14.1200733 6.9468298 9.4567986 - H 13.1584301 7.3350677 8.1953697 - O 12.0721521 8.2292528 11.7030058 - H 12.2815771 7.9087691 10.7791920 - H 12.0140762 7.4462523 12.3223095 - O 11.8247738 12.7566204 12.5439653 - H 12.4236345 13.0046158 11.7824774 - H 12.1021805 11.8686085 12.9106817 - O 9.6808109 14.3973503 9.5891285 - H 9.2520742 14.0023518 8.7766256 - H 9.9084892 13.6677275 10.2339640 - O 8.2208652 9.9713545 7.4038653 - H 8.5910625 9.2373753 7.9732766 - H 8.6601248 9.9503202 6.5057511 - O 11.6095486 9.8950558 6.3376632 - H 11.8780298 8.9438820 6.4899330 - H 12.0111160 10.4726381 7.0483971 - O 12.6792173 6.0321817 13.3768492 - H 13.3787384 5.8798885 14.0750446 - H 11.8909912 5.4450130 13.5610590 - O 9.2079582 9.1610527 12.2993460 - H 8.2719278 9.5118198 12.2708797 - H 9.6033831 9.1914234 11.3813496 - O 9.5645943 6.0703869 12.0667982 - H 9.3570795 7.0468936 12.1248798 - H 9.5882120 5.7911372 11.1068697 - O 5.5241017 12.7777691 14.3622379 - H 6.4331656 12.6518497 13.9650621 - H 5.4150825 12.1662073 15.1458874 - O 14.5776234 5.5571766 11.3602505 - H 15.3528423 5.6298470 11.9877510 - H 13.7392359 5.8277206 11.8334446 - O 7.6997309 14.6161203 5.2513599 - H 6.8189001 14.3701534 5.6558824 - H 7.8760734 14.0342007 4.4574618 - O 12.7691345 7.0950880 6.5329180 - H 13.5477638 6.6186376 6.1245899 - H 12.0434933 6.4369154 6.7335548 - O 13.7848978 12.8438988 10.6756077 - H 14.2196217 11.9436188 10.6982527 - H 14.3757992 13.5109138 11.1293993 - O 9.3114519 10.3049374 4.9725299 - H 10.1668568 10.2931786 5.4903574 - H 9.3852644 9.6832561 4.1927452 - O 10.4377747 14.3089342 13.9782896 - H 10.7110186 13.4441490 13.5569992 - H 10.0274038 14.9021454 13.2856874 - O 12.2092972 10.4599943 13.5841322 - H 12.0213270 9.7349043 12.9216270 - H 11.8360596 10.2022018 14.4753323 - O 9.6027269 6.9948044 5.5872231 - H 9.1736412 6.0989609 5.4716778 - H 9.8664074 7.3559747 4.6927795 - O 4.2017593 10.1024332 10.6032495 - H 3.5012188 9.4722929 10.9381628 - H 5.1027184 9.7896605 10.9039927 - O 6.9407606 6.4652576 12.8252525 - H 7.8927670 6.1594419 12.8379345 - H 6.6557341 6.7064552 13.7529297 - O 7.8347015 12.4015942 13.4214668 - H 8.2893505 11.7033844 13.9744577 - H 8.0429525 12.2494116 12.4553022 - O 11.1863594 14.4261112 7.0703359 - H 10.6251230 13.6457233 7.3460369 - H 10.8703861 14.7678089 6.1852350 - O 9.6808100 12.0016727 10.9267702 - H 10.4743671 12.2247238 11.4929123 - H 9.8577757 11.1561260 10.4230509 - O 5.1704950 9.8112965 4.2831526 - H 5.4855833 10.0585594 5.1994386 - H 4.2114816 10.0744705 4.1781149 - O 6.3588710 8.8938408 11.9497442 - H 6.5783596 7.9304953 12.1039867 - H 5.9169908 9.2696142 12.7643223 - O 12.6443748 10.9986916 8.5599728 - H 13.1764126 10.5182304 9.2571774 - H 12.9696074 11.9412022 8.4831791 - O 5.7784362 11.1746607 6.7265511 - H 5.0428190 11.2959433 7.3930035 - H 6.6471148 11.0543518 7.2070971 - O 9.0890722 12.7293386 7.4058762 - H 8.8168774 11.7740908 7.2900691 - H 8.5016670 13.3135719 6.8458519 - O 13.8238163 13.7845688 7.9745941 - H 12.8882151 14.1036015 7.8233652 - H 14.0013447 13.7259970 8.9569654 - F2 4.6117450 5.3576982 5.5462047 - F3 9.4316908 7.1106070 8.0992188 - &END COORD &END SUBSYS - &END FORCE_EVAL - &GLOBAL - WALLTIME 170000 - PROJECT H2OFe-5_75-5 - RUN_TYPE MD - &END GLOBAL - &MOTION - &MD - ENSEMBLE NVE - STEPS 5 - TIMESTEP 0.5 - TEMPERATURE 200.0 - &PRINT - &ENERGY - &EACH - MD 1 - &END - &END - &END - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 100 - &END - &END - &VELOCITIES OFF - &END - &FORCES OFF - &END - &RESTART_HISTORY OFF - &END - &RESTART - &EACH - MD 30000 - &END - &END - &END - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &FIXED_ATOMS - LIST 763 764 - &END - &END CONSTRAINT - &END MOTION +&END FORCE_EVAL diff --git a/tests/Fist/regtest-12/H2OFe-5_75-6.inp b/tests/Fist/regtest-12/H2OFe-5_75-6.inp index 774fb260c1..0c9129b904 100644 --- a/tests/Fist/regtest-12/H2OFe-5_75-6.inp +++ b/tests/Fist/regtest-12/H2OFe-5_75-6.inp @@ -1,8 +1,61 @@ +&GLOBAL + PROJECT H2OFe-5_75-5 + RUN_TYPE MD + WALLTIME 170000 +&END GLOBAL + +&EXT_RESTART + RESTART_FILE_NAME H2OFe-5_75-5-1.restart +&END EXT_RESTART + +&MOTION + &CONSTRAINT + &FIXED_ATOMS + LIST 763 764 + &END FIXED_ATOMS + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 5 + TEMPERATURE 200.0 + TIMESTEP 0.5 + &PRINT + &ENERGY + &END ENERGY + &END PRINT + &END MD + &PRINT + &FORCES OFF + &END FORCES + &RESTART + ADD_LAST NUMERIC + &EACH + MD 30000 + &END EACH + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY + &EACH + MD 100 + &END EACH + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + #CPQA DEPENDS H2OFe-5_75-5.inp &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 1 2 3 -&END - &FORCE_EVAL + FORCE_EVAL_ORDER 1 2 3 +&END MULTIPLE_FORCE_EVALS + +&FORCE_EVAL METHOD MIXED &MIXED MIXING_TYPE GENMIX @@ -10,794 +63,795 @@ # X: Energy force_eval 2 # Y: Energy force_eval 3 MIXING_FUNCTION X+k*(X-Y-t)**2 - VARIABLES X Y PARAMETERS k t VALUES 1.0 0.0 - &END - &END + VARIABLES X Y + &END GENERIC + &END MIXED &SUBSYS + &CELL + ABC 19.7299995 19.7299995 19.7299995 + &END CELL + &COORD + O 0.5452667 -0.3260423 -0.1309573 + H 1.0216732 0.3503118 -0.6927247 + H 0.3297549 -1.1288455 -0.6868913 + O 3.3386919 -2.6194429 -0.6746731 + H 4.2550735 -2.9181702 -0.4082008 + H 3.2934303 -2.5299318 -1.6696303 + O 2.2071524 -1.6357466 1.8380059 + H 2.4165771 -1.9562308 0.9141922 + H 2.1490760 -2.4187474 2.4573100 + O 1.9597735 2.8916209 2.6789658 + H 2.5586348 3.1396165 1.9174778 + H 2.2371807 2.0036089 3.0456822 + O -0.1841888 4.5323505 -0.2758712 + H -0.6129253 4.1373515 -1.0883744 + H 0.0434898 3.8027275 0.3689646 + O -1.6441346 0.1063547 -2.4611344 + H -1.2739372 -0.6276242 -1.8917230 + H -1.2048746 0.0853202 -3.3592486 + O 1.7445489 0.0300564 -3.5273366 + H 2.0130303 -0.9211178 -3.3750668 + H 2.1461165 0.6076388 -2.8166027 + O 2.8142173 -3.8328180 3.5118492 + H 3.5137391 -3.9851115 4.2100444 + H 2.0259912 -4.4199867 3.6960592 + O -0.6570415 -0.7039469 2.4343464 + H -1.5930719 -0.3531801 2.4058805 + H -0.2616168 -0.6735763 1.5163500 + O -0.3004059 -3.7946129 2.2017982 + H -0.5079198 -2.8181062 2.2598798 + H -0.2767875 -4.0738626 1.2418698 + O -4.3408980 2.9127693 4.4972377 + H -3.4318342 2.7868502 4.1000624 + H -4.4499173 2.3012078 5.2808881 + O 4.7126236 -4.3078232 1.4952512 + H 5.4878426 -4.2351527 2.1227508 + H 3.8742359 -4.0372791 1.9684451 + O -2.1652689 4.7511206 -4.6136398 + H -3.0460997 4.5051541 -4.2091174 + H -1.9889263 4.1692009 -5.4075379 + O 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-0.2758712 - H 9.2520742 4.1373515 -1.0883744 - H 9.9084892 3.8027275 0.3689646 - O 8.2208652 0.1063547 -2.4611344 - H 8.5910625 -0.6276242 -1.8917230 - H 8.6601248 0.0853202 -3.3592486 - O 11.6095486 0.0300564 -3.5273366 - H 11.8780298 -0.9211178 -3.3750668 - H 12.0111160 0.6076388 -2.8166027 - O 12.6792173 -3.8328180 3.5118492 - H 13.3787384 -3.9851115 4.2100444 - H 11.8909912 -4.4199867 3.6960592 - O 9.2079582 -0.7039469 2.4343464 - H 8.2719278 -0.3531801 2.4058805 - H 9.6033831 -0.6735763 1.5163500 - O 9.5645943 -3.7946129 2.2017982 - H 9.3570795 -2.8181062 2.2598798 - H 9.5882120 -4.0738626 1.2418698 - O 5.5241017 2.9127693 4.4972377 - H 6.4331656 2.7868502 4.1000624 - H 5.4150825 2.3012078 5.2808881 - O 14.5776234 -4.3078232 1.4952512 - H 15.3528423 -4.2351527 2.1227508 - H 13.7392359 -4.0372791 1.9684451 - O 7.6997309 4.7511206 -4.6136398 - H 6.8189001 4.5051541 -4.2091174 - H 7.8760734 4.1692009 -5.4075379 - O 12.7691345 -2.7699120 -3.3320818 - H 13.5477638 -3.2463622 -3.7404099 - H 12.0434933 -3.4280844 -3.1314447 - O 13.7848978 2.9788985 0.8106084 - H 14.2196217 2.0786192 0.8332528 - H 14.3757992 3.6459136 1.2643998 - O 4.5117450 -4.7073016 -4.4187951 - H 4.3159986 -4.9908967 -3.4800417 - H 4.6956153 -5.5146761 -4.9794540 - O 9.3114519 0.4399378 -4.8924699 - H 10.1668568 0.4281786 -4.3746424 - H 9.3852644 -0.1817439 -5.6722546 - O 10.4377747 4.4439344 4.1132898 - H 10.7110186 3.5791492 3.6919999 - H 10.0274038 5.0371451 3.4206879 - O 12.2092972 0.5949942 3.7191322 - H 12.0213270 -0.1300955 3.0566273 - H 11.8360596 0.3372025 4.6103325 - O 9.6027269 -2.8701954 -4.2777767 - H 9.1736412 -3.7660389 -4.3933220 - H 9.8664074 -2.5090251 -5.1722202 - O 4.2017593 0.2374333 0.7382495 - H 3.5012188 -0.3927068 1.0731629 - H 5.1027184 -0.0753395 1.0389931 - O 6.9407606 -3.3997424 2.9602532 - H 7.8927670 -3.7055576 2.9729347 - H 6.6557341 -3.1585443 3.8879302 - O 7.8347015 2.5365939 3.5564666 - H 8.2893505 1.8383847 4.1094580 - H 8.0429525 2.3844121 2.5903025 - O 11.1863594 4.5611110 -2.7946639 - H 10.6251230 3.7807238 -2.5189631 - H 10.8703861 4.9028096 -3.6797647 - O 9.6808100 2.1366735 1.0617703 - H 10.4743671 2.3597240 1.6279130 - H 9.8577757 1.2911261 0.5580508 - O 5.1704950 -0.0537037 -5.5818472 - H 5.4855833 0.1935600 -4.6655612 - H 4.2114816 0.2094709 -5.6868849 - O 6.3588710 -0.9711588 2.0847447 - H 6.5783596 -1.9345045 2.2389865 - H 5.9169908 -0.5953859 2.8993227 - O 12.6443748 1.1336914 -1.3050275 - H 13.1764126 0.6532306 -0.6078227 - H 12.9696074 2.0762029 -1.3818203 - O 5.7784362 1.3096608 -3.1384490 - H 5.0428190 1.4309431 -2.4719965 - H 6.6471148 1.1893522 -2.6579030 - O 9.0890722 2.8643389 -2.4591238 - H 8.8168774 1.9090906 -2.5749307 - H 8.5016670 3.4485724 -3.0191481 - O 13.8238163 3.9195695 -1.8904058 - H 12.8882151 4.2386012 -2.0416343 - H 14.0013447 3.8609974 -0.9080343 - O 9.5816908 -2.5543928 -1.6657813 - H 9.5233870 -3.3898771 -1.1193681 - H 9.8018026 -2.7898705 -2.6124077 - O 0.5452667 9.5389576 -0.1309573 - H 1.0216732 10.2153111 -0.6927247 - H 0.3297549 8.7361546 -0.6868913 - O 3.3386919 7.2455568 -0.6746731 - H 4.2550735 6.9468298 -0.4082008 - H 3.2934303 7.3350677 -1.6696303 - O 2.2071524 8.2292528 1.8380059 - H 2.4165771 7.9087691 0.9141922 - H 2.1490760 7.4462523 2.4573100 - O 1.9597735 12.7566204 2.6789658 - H 2.5586348 13.0046158 1.9174778 - H 2.2371807 11.8686085 3.0456822 - O -0.1841888 14.3973503 -0.2758712 - H -0.6129253 14.0023518 -1.0883744 - H 0.0434898 13.6677275 0.3689646 - O -1.6441346 9.9713545 -2.4611344 - H -1.2739372 9.2373753 -1.8917230 - H -1.2048746 9.9503202 -3.3592486 - O 1.7445489 9.8950558 -3.5273366 - H 2.0130303 8.9438820 -3.3750668 - H 2.1461165 10.4726381 -2.8166027 - O 2.8142173 6.0321817 3.5118492 - H 3.5137391 5.8798885 4.2100444 - H 2.0259912 5.4450130 3.6960592 - O -0.6570415 9.1610527 2.4343464 - H -1.5930719 9.5118198 2.4058805 - H -0.2616168 9.1914234 1.5163500 - O -0.3004059 6.0703869 2.2017982 - H -0.5079198 7.0468936 2.2598798 - H -0.2767875 5.7911372 1.2418698 - O -4.3408980 12.7777691 4.4972377 - H -3.4318342 12.6518497 4.1000624 - H -4.4499173 12.1662073 5.2808881 - O 4.7126236 5.5571766 1.4952512 - H 5.4878426 5.6298470 2.1227508 - H 3.8742359 5.8277206 1.9684451 - O -2.1652689 14.6161203 -4.6136398 - H -3.0460997 14.3701534 -4.2091174 - H -1.9889263 14.0342007 -5.4075379 - O 2.9041348 7.0950880 -3.3320818 - H 3.6827643 6.6186376 -3.7404099 - H 2.1784940 6.4369154 -3.1314447 - O 3.9198978 12.8438988 0.8106084 - H 4.3546219 11.9436188 0.8332528 - H 4.5107994 13.5109138 1.2643998 - O -5.3532548 5.1576982 -4.4187951 - H -5.5490012 4.8741031 -3.4800417 - H -5.1693845 4.3503237 -4.9794540 - O -0.5535475 10.3049374 -4.8924699 - H 0.3018571 10.2931786 -4.3746424 - H -0.4797358 9.6832561 -5.6722546 - O 0.5727751 14.3089342 4.1132898 - H 0.8460187 13.4441490 3.6919999 - H 0.1624043 14.9021454 3.4206879 - O 2.3442979 10.4599943 3.7191322 - H 2.1563275 9.7349043 3.0566273 - H 1.9710603 10.2022018 4.6103325 - O -0.2622731 6.9948044 -4.2777767 - H -0.6913587 6.0989609 -4.3933220 - H 0.0014073 7.3559747 -5.1722202 - O -5.6632404 10.1024332 0.7382495 - H -6.3637810 9.4722929 1.0731629 - H -4.7622814 9.7896605 1.0389931 - O -2.9242394 6.4652576 2.9602532 - H -1.9722326 6.1594419 2.9729347 - H -3.2092657 6.7064552 3.8879302 - O -2.0302980 12.4015942 3.5564666 - H -1.5756495 11.7033844 4.1094580 - H -1.8220474 12.2494116 2.5903025 - O 1.3213593 14.4261112 -2.7946639 - H 0.7601234 13.6457233 -2.5189631 - H 1.0053859 14.7678089 -3.6797647 - O -0.1841894 12.0016727 1.0617703 - H 0.6093670 12.2247238 1.6279130 - H -0.0072237 11.1561260 0.5580508 - O -4.6945047 9.8112965 -5.5818472 - H -4.3794165 10.0585594 -4.6655612 - H -5.6535182 10.0744705 -5.6868849 - O -3.5061288 8.8938408 2.0847447 - H -3.2866402 7.9304953 2.2389865 - H -3.9480090 9.2696142 2.8993227 - O 2.7793756 10.9986916 -1.3050275 - H 3.3114128 10.5182304 -0.6078227 - H 3.1046073 11.9412022 -1.3818203 - O -4.0865636 11.1746607 -3.1384490 - H -4.8221807 11.2959433 -2.4719965 - H -3.2178853 11.0543518 -2.6579030 - O -0.7759274 12.7293386 -2.4591238 - H -1.0481224 11.7740908 -2.5749307 - H -1.3633324 13.3135719 -3.0191481 - O 3.9588163 13.7845688 -1.8904058 - H 3.0232153 14.1036015 -2.0416343 - H 4.1363449 13.7259970 -0.9080343 - O -0.2833094 7.3106070 -1.6657813 - H -0.3416132 6.4751225 -1.1193681 - H -0.0631971 7.0751295 -2.6124077 - O 0.5452667 -0.3260423 9.7340422 - H 1.0216732 0.3503118 9.1722755 - H 0.3297549 -1.1288455 9.1781082 - O 3.3386919 -2.6194429 9.1903267 - H 4.2550735 -2.9181702 9.4567986 - H 3.2934303 -2.5299318 8.1953697 - O 2.2071524 -1.6357466 11.7030058 - H 2.4165771 -1.9562308 10.7791920 - H 2.1490760 -2.4187474 12.3223095 - O 1.9597735 2.8916209 12.5439653 - H 2.5586348 3.1396165 11.7824774 - H 2.2371807 2.0036089 12.9106817 - O -0.1841888 4.5323505 9.5891285 - H -0.6129253 4.1373515 8.7766256 - H 0.0434898 3.8027275 10.2339640 - O -1.6441346 0.1063547 7.4038653 - H -1.2739372 -0.6276242 7.9732766 - H -1.2048746 0.0853202 6.5057511 - O 1.7445489 0.0300564 6.3376632 - H 2.0130303 -0.9211178 6.4899330 - H 2.1461165 0.6076388 7.0483971 - O 2.8142173 -3.8328180 13.3768492 - H 3.5137391 -3.9851115 14.0750446 - H 2.0259912 -4.4199867 13.5610590 - O -0.6570415 -0.7039469 12.2993460 - H -1.5930719 -0.3531801 12.2708797 - H -0.2616168 -0.6735763 11.3813496 - O -0.3004059 -3.7946129 12.0667982 - H -0.5079198 -2.8181062 12.1248798 - H -0.2767875 -4.0738626 11.1068697 - O -4.3408980 2.9127693 14.3622379 - H -3.4318342 2.7868502 13.9650621 - H -4.4499173 2.3012078 15.1458874 - O 4.7126236 -4.3078232 11.3602505 - H 5.4878426 -4.2351527 11.9877510 - H 3.8742359 -4.0372791 11.8334446 - O -2.1652689 4.7511206 5.2513599 - H -3.0460997 4.5051541 5.6558824 - H -1.9889263 4.1692009 4.4574618 - O 2.9041348 -2.7699120 6.5329180 - H 3.6827643 -3.2463622 6.1245899 - H 2.1784940 -3.4280844 6.7335548 - O 3.9198978 2.9788985 10.6756077 - H 4.3546219 2.0786192 10.6982527 - H 4.5107994 3.6459136 11.1293993 - O -5.3532548 -4.7073016 5.4462047 - H -5.5490012 -4.9908967 6.3849583 - H -5.1693845 -5.5146761 4.8855457 - O -0.5535475 0.4399378 4.9725299 - H 0.3018571 0.4281786 5.4903574 - H -0.4797358 -0.1817439 4.1927452 - O 0.5727751 4.4439344 13.9782896 - H 0.8460187 3.5791492 13.5569992 - H 0.1624043 5.0371451 13.2856874 - O 2.3442979 0.5949942 13.5841322 - H 2.1563275 -0.1300955 12.9216270 - H 1.9710603 0.3372025 14.4753323 - O -0.2622731 -2.8701954 5.5872231 - H -0.6913587 -3.7660389 5.4716778 - H 0.0014073 -2.5090251 4.6927795 - O -5.6632404 0.2374333 10.6032495 - H -6.3637810 -0.3927068 10.9381628 - H -4.7622814 -0.0753395 10.9039927 - O -2.9242394 -3.3997424 12.8252525 - H -1.9722326 -3.7055576 12.8379345 - H -3.2092657 -3.1585443 13.7529297 - O -2.0302980 2.5365939 13.4214668 - H -1.5756495 1.8383847 13.9744577 - H -1.8220474 2.3844121 12.4553022 - O 1.3213593 4.5611110 7.0703359 - H 0.7601234 3.7807238 7.3460369 - H 1.0053859 4.9028096 6.1852350 - O -0.1841894 2.1366735 10.9267702 - H 0.6093670 2.3597240 11.4929123 - H -0.0072237 1.2911261 10.4230509 - O -4.6945047 -0.0537037 4.2831526 - H -4.3794165 0.1935600 5.1994386 - H -5.6535182 0.2094709 4.1781149 - O -3.5061288 -0.9711588 11.9497442 - H -3.2866402 -1.9345045 12.1039867 - H -3.9480090 -0.5953859 12.7643223 - O 2.7793756 1.1336914 8.5599728 - H 3.3114128 0.6532306 9.2571774 - H 3.1046073 2.0762029 8.4831791 - O -4.0865636 1.3096608 6.7265511 - H -4.8221807 1.4309431 7.3930035 - H -3.2178853 1.1893522 7.2070971 - O -0.7759274 2.8643389 7.4058762 - H -1.0481224 1.9090906 7.2900691 - H -1.3633324 3.4485724 6.8458519 - O 3.9588163 3.9195695 7.9745941 - H 3.0232153 4.2386012 7.8233652 - H 4.1363449 3.8609974 8.9569654 - O -0.2833094 -2.5543928 8.1992188 - H -0.3416132 -3.3898771 8.7456322 - H -0.0631971 -2.7898705 7.2525921 - O 10.4102669 9.5389576 -0.1309573 - H 10.8866730 10.2153111 -0.6927247 - H 10.1947546 8.7361546 -0.6868913 - O 13.2036915 7.2455568 -0.6746731 - H 14.1200733 6.9468298 -0.4082008 - H 13.1584301 7.3350677 -1.6696303 - O 12.0721521 8.2292528 1.8380059 - H 12.2815771 7.9087691 0.9141922 - H 12.0140762 7.4462523 2.4573100 - O 11.8247738 12.7566204 2.6789658 - H 12.4236345 13.0046158 1.9174778 - H 12.1021805 11.8686085 3.0456822 - O 9.6808109 14.3973503 -0.2758712 - H 9.2520742 14.0023518 -1.0883744 - H 9.9084892 13.6677275 0.3689646 - O 8.2208652 9.9713545 -2.4611344 - H 8.5910625 9.2373753 -1.8917230 - H 8.6601248 9.9503202 -3.3592486 - O 11.6095486 9.8950558 -3.5273366 - H 11.8780298 8.9438820 -3.3750668 - H 12.0111160 10.4726381 -2.8166027 - O 12.6792173 6.0321817 3.5118492 - H 13.3787384 5.8798885 4.2100444 - H 11.8909912 5.4450130 3.6960592 - O 9.2079582 9.1610527 2.4343464 - H 8.2719278 9.5118198 2.4058805 - H 9.6033831 9.1914234 1.5163500 - O 9.5645943 6.0703869 2.2017982 - H 9.3570795 7.0468936 2.2598798 - H 9.5882120 5.7911372 1.2418698 - O 5.5241017 12.7777691 4.4972377 - H 6.4331656 12.6518497 4.1000624 - H 5.4150825 12.1662073 5.2808881 - O 14.5776234 5.5571766 1.4952512 - H 15.3528423 5.6298470 2.1227508 - H 13.7392359 5.8277206 1.9684451 - O 7.6997309 14.6161203 -4.6136398 - H 6.8189001 14.3701534 -4.2091174 - H 7.8760734 14.0342007 -5.4075379 - O 12.7691345 7.0950880 -3.3320818 - H 13.5477638 6.6186376 -3.7404099 - H 12.0434933 6.4369154 -3.1314447 - O 13.7848978 12.8438988 0.8106084 - H 14.2196217 11.9436188 0.8332528 - H 14.3757992 13.5109138 1.2643998 - O 4.5117450 5.1576982 -4.4187951 - H 4.3159986 4.8741031 -3.4800417 - H 4.6956153 4.3503237 -4.9794540 - O 9.3114519 10.3049374 -4.8924699 - H 10.1668568 10.2931786 -4.3746424 - H 9.3852644 9.6832561 -5.6722546 - O 10.4377747 14.3089342 4.1132898 - H 10.7110186 13.4441490 3.6919999 - H 10.0274038 14.9021454 3.4206879 - O 12.2092972 10.4599943 3.7191322 - H 12.0213270 9.7349043 3.0566273 - H 11.8360596 10.2022018 4.6103325 - O 9.6027269 6.9948044 -4.2777767 - H 9.1736412 6.0989609 -4.3933220 - H 9.8664074 7.3559747 -5.1722202 - O 4.2017593 10.1024332 0.7382495 - H 3.5012188 9.4722929 1.0731629 - H 5.1027184 9.7896605 1.0389931 - O 6.9407606 6.4652576 2.9602532 - H 7.8927670 6.1594419 2.9729347 - H 6.6557341 6.7064552 3.8879302 - O 7.8347015 12.4015942 3.5564666 - H 8.2893505 11.7033844 4.1094580 - H 8.0429525 12.2494116 2.5903025 - O 11.1863594 14.4261112 -2.7946639 - H 10.6251230 13.6457233 -2.5189631 - H 10.8703861 14.7678089 -3.6797647 - O 9.6808100 12.0016727 1.0617703 - H 10.4743671 12.2247238 1.6279130 - H 9.8577757 11.1561260 0.5580508 - O 5.1704950 9.8112965 -5.5818472 - H 5.4855833 10.0585594 -4.6655612 - H 4.2114816 10.0744705 -5.6868849 - O 6.3588710 8.8938408 2.0847447 - H 6.5783596 7.9304953 2.2389865 - H 5.9169908 9.2696142 2.8993227 - O 12.6443748 10.9986916 -1.3050275 - H 13.1764126 10.5182304 -0.6078227 - H 12.9696074 11.9412022 -1.3818203 - O 5.7784362 11.1746607 -3.1384490 - H 5.0428190 11.2959433 -2.4719965 - H 6.6471148 11.0543518 -2.6579030 - O 9.0890722 12.7293386 -2.4591238 - H 8.8168774 11.7740908 -2.5749307 - H 8.5016670 13.3135719 -3.0191481 - O 13.8238163 13.7845688 -1.8904058 - H 12.8882151 14.1036015 -2.0416343 - H 14.0013447 13.7259970 -0.9080343 - O 9.5816908 7.3106070 -1.6657813 - H 9.5233870 6.4751225 -1.1193681 - H 9.8018026 7.0751295 -2.6124077 - O 0.5452667 9.5389576 9.7340422 - H 1.0216732 10.2153111 9.1722755 - H 0.3297549 8.7361546 9.1781082 - O 3.3386919 7.2455568 9.1903267 - H 4.2550735 6.9468298 9.4567986 - H 3.2934303 7.3350677 8.1953697 - O 2.2071524 8.2292528 11.7030058 - H 2.4165771 7.9087691 10.7791920 - H 2.1490760 7.4462523 12.3223095 - O 1.9597735 12.7566204 12.5439653 - H 2.5586348 13.0046158 11.7824774 - H 2.2371807 11.8686085 12.9106817 - O -0.1841888 14.3973503 9.5891285 - H -0.6129253 14.0023518 8.7766256 - H 0.0434898 13.6677275 10.2339640 - O -1.6441346 9.9713545 7.4038653 - H -1.2739372 9.2373753 7.9732766 - H -1.2048746 9.9503202 6.5057511 - O 1.7445489 9.8950558 6.3376632 - H 2.0130303 8.9438820 6.4899330 - H 2.1461165 10.4726381 7.0483971 - O 2.8142173 6.0321817 13.3768492 - H 3.5137391 5.8798885 14.0750446 - H 2.0259912 5.4450130 13.5610590 - O -0.6570415 9.1610527 12.2993460 - H -1.5930719 9.5118198 12.2708797 - H -0.2616168 9.1914234 11.3813496 - O -0.3004059 6.0703869 12.0667982 - H -0.5079198 7.0468936 12.1248798 - H -0.2767875 5.7911372 11.1068697 - O -4.3408980 12.7777691 14.3622379 - H -3.4318342 12.6518497 13.9650621 - H -4.4499173 12.1662073 15.1458874 - O 4.7126236 5.5571766 11.3602505 - H 5.4878426 5.6298470 11.9877510 - H 3.8742359 5.8277206 11.8334446 - O -2.1652689 14.6161203 5.2513599 - H -3.0460997 14.3701534 5.6558824 - H -1.9889263 14.0342007 4.4574618 - O 2.9041348 7.0950880 6.5329180 - H 3.6827643 6.6186376 6.1245899 - H 2.1784940 6.4369154 6.7335548 - O 3.9198978 12.8438988 10.6756077 - H 4.3546219 11.9436188 10.6982527 - H 4.5107994 13.5109138 11.1293993 - O -5.3532548 5.1576982 5.4462047 - H -5.5490012 4.8741031 6.3849583 - H -5.1693845 4.3503237 4.8855457 - O -0.5535475 10.3049374 4.9725299 - H 0.3018571 10.2931786 5.4903574 - H -0.4797358 9.6832561 4.1927452 - O 0.5727751 14.3089342 13.9782896 - H 0.8460187 13.4441490 13.5569992 - H 0.1624043 14.9021454 13.2856874 - O 2.3442979 10.4599943 13.5841322 - H 2.1563275 9.7349043 12.9216270 - H 1.9710603 10.2022018 14.4753323 - O -0.2622731 6.9948044 5.5872231 - H -0.6913587 6.0989609 5.4716778 - H 0.0014073 7.3559747 4.6927795 - O -5.6632404 10.1024332 10.6032495 - H -6.3637810 9.4722929 10.9381628 - H -4.7622814 9.7896605 10.9039927 - O -2.9242394 6.4652576 12.8252525 - H -1.9722326 6.1594419 12.8379345 - H -3.2092657 6.7064552 13.7529297 - O -2.0302980 12.4015942 13.4214668 - H -1.5756495 11.7033844 13.9744577 - H -1.8220474 12.2494116 12.4553022 - O 1.3213593 14.4261112 7.0703359 - H 0.7601234 13.6457233 7.3460369 - H 1.0053859 14.7678089 6.1852350 - O -0.1841894 12.0016727 10.9267702 - H 0.6093670 12.2247238 11.4929123 - H -0.0072237 11.1561260 10.4230509 - O -4.6945047 9.8112965 4.2831526 - H -4.3794165 10.0585594 5.1994386 - H -5.6535182 10.0744705 4.1781149 - O -3.5061288 8.8938408 11.9497442 - H -3.2866402 7.9304953 12.1039867 - H -3.9480090 9.2696142 12.7643223 - O 2.7793756 10.9986916 8.5599728 - H 3.3114128 10.5182304 9.2571774 - H 3.1046073 11.9412022 8.4831791 - O -4.0865636 11.1746607 6.7265511 - H -4.8221807 11.2959433 7.3930035 - H -3.2178853 11.0543518 7.2070971 - O -0.7759274 12.7293386 7.4058762 - H -1.0481224 11.7740908 7.2900691 - H -1.3633324 13.3135719 6.8458519 - O 3.9588163 13.7845688 7.9745941 - H 3.0232153 14.1036015 7.8233652 - H 4.1363449 13.7259970 8.9569654 - O -0.2833094 7.3106070 8.1992188 - H -0.3416132 6.4751225 8.7456322 - H -0.0631971 7.0751295 7.2525921 - O 10.4102669 -0.3260423 9.7340422 - H 10.8866730 0.3503118 9.1722755 - H 10.1947546 -1.1288455 9.1781082 - O 13.2036915 -2.6194429 9.1903267 - H 14.1200733 -2.9181702 9.4567986 - H 13.1584301 -2.5299318 8.1953697 - O 12.0721521 -1.6357466 11.7030058 - H 12.2815771 -1.9562308 10.7791920 - H 12.0140762 -2.4187474 12.3223095 - O 11.8247738 2.8916209 12.5439653 - H 12.4236345 3.1396165 11.7824774 - H 12.1021805 2.0036089 12.9106817 - O 9.6808109 4.5323505 9.5891285 - H 9.2520742 4.1373515 8.7766256 - H 9.9084892 3.8027275 10.2339640 - O 8.2208652 0.1063547 7.4038653 - H 8.5910625 -0.6276242 7.9732766 - H 8.6601248 0.0853202 6.5057511 - O 11.6095486 0.0300564 6.3376632 - H 11.8780298 -0.9211178 6.4899330 - H 12.0111160 0.6076388 7.0483971 - O 12.6792173 -3.8328180 13.3768492 - H 13.3787384 -3.9851115 14.0750446 - H 11.8909912 -4.4199867 13.5610590 - O 9.2079582 -0.7039469 12.2993460 - H 8.2719278 -0.3531801 12.2708797 - H 9.6033831 -0.6735763 11.3813496 - O 9.5645943 -3.7946129 12.0667982 - H 9.3570795 -2.8181062 12.1248798 - H 9.5882120 -4.0738626 11.1068697 - O 5.5241017 2.9127693 14.3622379 - H 6.4331656 2.7868502 13.9650621 - H 5.4150825 2.3012078 15.1458874 - O 14.5776234 -4.3078232 11.3602505 - H 15.3528423 -4.2351527 11.9877510 - H 13.7392359 -4.0372791 11.8334446 - O 7.6997309 4.7511206 5.2513599 - H 6.8189001 4.5051541 5.6558824 - H 7.8760734 4.1692009 4.4574618 - O 12.7691345 -2.7699120 6.5329180 - H 13.5477638 -3.2463622 6.1245899 - H 12.0434933 -3.4280844 6.7335548 - O 13.7848978 2.9788985 10.6756077 - H 14.2196217 2.0786192 10.6982527 - H 14.3757992 3.6459136 11.1293993 - O 4.5117450 -4.7073016 5.4462047 - H 4.3159986 -4.9908967 6.3849583 - H 4.6956153 -5.5146761 4.8855457 - O 9.3114519 0.4399378 4.9725299 - H 10.1668568 0.4281786 5.4903574 - H 9.3852644 -0.1817439 4.1927452 - O 10.4377747 4.4439344 13.9782896 - H 10.7110186 3.5791492 13.5569992 - H 10.0274038 5.0371451 13.2856874 - O 12.2092972 0.5949942 13.5841322 - H 12.0213270 -0.1300955 12.9216270 - H 11.8360596 0.3372025 14.4753323 - O 9.6027269 -2.8701954 5.5872231 - H 9.1736412 -3.7660389 5.4716778 - H 9.8664074 -2.5090251 4.6927795 - O 4.2017593 0.2374333 10.6032495 - H 3.5012188 -0.3927068 10.9381628 - H 5.1027184 -0.0753395 10.9039927 - O 6.9407606 -3.3997424 12.8252525 - H 7.8927670 -3.7055576 12.8379345 - H 6.6557341 -3.1585443 13.7529297 - O 7.8347015 2.5365939 13.4214668 - H 8.2893505 1.8383847 13.9744577 - H 8.0429525 2.3844121 12.4553022 - O 11.1863594 4.5611110 7.0703359 - H 10.6251230 3.7807238 7.3460369 - H 10.8703861 4.9028096 6.1852350 - O 9.6808100 2.1366735 10.9267702 - H 10.4743671 2.3597240 11.4929123 - H 9.8577757 1.2911261 10.4230509 - O 5.1704950 -0.0537037 4.2831526 - H 5.4855833 0.1935600 5.1994386 - H 4.2114816 0.2094709 4.1781149 - O 6.3588710 -0.9711588 11.9497442 - H 6.5783596 -1.9345045 12.1039867 - H 5.9169908 -0.5953859 12.7643223 - O 12.6443748 1.1336914 8.5599728 - H 13.1764126 0.6532306 9.2571774 - H 12.9696074 2.0762029 8.4831791 - O 5.7784362 1.3096608 6.7265511 - H 5.0428190 1.4309431 7.3930035 - H 6.6471148 1.1893522 7.2070971 - O 9.0890722 2.8643389 7.4058762 - H 8.8168774 1.9090906 7.2900691 - H 8.5016670 3.4485724 6.8458519 - O 13.8238163 3.9195695 7.9745941 - H 12.8882151 4.2386012 7.8233652 - H 14.0013447 3.8609974 8.9569654 - O 9.5816908 -2.5543928 8.1992188 - H 9.5233870 -3.3898771 8.7456322 - H 9.8018026 -2.7898705 7.2525921 - O 10.4102669 9.5389576 9.7340422 - H 10.8866730 10.2153111 9.1722755 - H 10.1947546 8.7361546 9.1781082 - O 13.2036915 7.2455568 9.1903267 - H 14.1200733 6.9468298 9.4567986 - H 13.1584301 7.3350677 8.1953697 - O 12.0721521 8.2292528 11.7030058 - H 12.2815771 7.9087691 10.7791920 - H 12.0140762 7.4462523 12.3223095 - O 11.8247738 12.7566204 12.5439653 - H 12.4236345 13.0046158 11.7824774 - H 12.1021805 11.8686085 12.9106817 - O 9.6808109 14.3973503 9.5891285 - H 9.2520742 14.0023518 8.7766256 - H 9.9084892 13.6677275 10.2339640 - O 8.2208652 9.9713545 7.4038653 - H 8.5910625 9.2373753 7.9732766 - H 8.6601248 9.9503202 6.5057511 - O 11.6095486 9.8950558 6.3376632 - H 11.8780298 8.9438820 6.4899330 - H 12.0111160 10.4726381 7.0483971 - O 12.6792173 6.0321817 13.3768492 - H 13.3787384 5.8798885 14.0750446 - H 11.8909912 5.4450130 13.5610590 - O 9.2079582 9.1610527 12.2993460 - H 8.2719278 9.5118198 12.2708797 - H 9.6033831 9.1914234 11.3813496 - O 9.5645943 6.0703869 12.0667982 - H 9.3570795 7.0468936 12.1248798 - H 9.5882120 5.7911372 11.1068697 - O 5.5241017 12.7777691 14.3622379 - H 6.4331656 12.6518497 13.9650621 - H 5.4150825 12.1662073 15.1458874 - O 14.5776234 5.5571766 11.3602505 - H 15.3528423 5.6298470 11.9877510 - H 13.7392359 5.8277206 11.8334446 - O 7.6997309 14.6161203 5.2513599 - H 6.8189001 14.3701534 5.6558824 - H 7.8760734 14.0342007 4.4574618 - O 12.7691345 7.0950880 6.5329180 - H 13.5477638 6.6186376 6.1245899 - H 12.0434933 6.4369154 6.7335548 - O 13.7848978 12.8438988 10.6756077 - H 14.2196217 11.9436188 10.6982527 - H 14.3757992 13.5109138 11.1293993 - O 9.3114519 10.3049374 4.9725299 - H 10.1668568 10.2931786 5.4903574 - H 9.3852644 9.6832561 4.1927452 - O 10.4377747 14.3089342 13.9782896 - H 10.7110186 13.4441490 13.5569992 - H 10.0274038 14.9021454 13.2856874 - O 12.2092972 10.4599943 13.5841322 - H 12.0213270 9.7349043 12.9216270 - H 11.8360596 10.2022018 14.4753323 - O 9.6027269 6.9948044 5.5872231 - H 9.1736412 6.0989609 5.4716778 - H 9.8664074 7.3559747 4.6927795 - O 4.2017593 10.1024332 10.6032495 - H 3.5012188 9.4722929 10.9381628 - H 5.1027184 9.7896605 10.9039927 - O 6.9407606 6.4652576 12.8252525 - H 7.8927670 6.1594419 12.8379345 - H 6.6557341 6.7064552 13.7529297 - O 7.8347015 12.4015942 13.4214668 - H 8.2893505 11.7033844 13.9744577 - H 8.0429525 12.2494116 12.4553022 - O 11.1863594 14.4261112 7.0703359 - H 10.6251230 13.6457233 7.3460369 - H 10.8703861 14.7678089 6.1852350 - O 9.6808100 12.0016727 10.9267702 - H 10.4743671 12.2247238 11.4929123 - H 9.8577757 11.1561260 10.4230509 - O 5.1704950 9.8112965 4.2831526 - H 5.4855833 10.0585594 5.1994386 - H 4.2114816 10.0744705 4.1781149 - O 6.3588710 8.8938408 11.9497442 - H 6.5783596 7.9304953 12.1039867 - H 5.9169908 9.2696142 12.7643223 - O 12.6443748 10.9986916 8.5599728 - H 13.1764126 10.5182304 9.2571774 - H 12.9696074 11.9412022 8.4831791 - O 5.7784362 11.1746607 6.7265511 - H 5.0428190 11.2959433 7.3930035 - H 6.6471148 11.0543518 7.2070971 - O 9.0890722 12.7293386 7.4058762 - H 8.8168774 11.7740908 7.2900691 - H 8.5016670 13.3135719 6.8458519 - O 13.8238163 13.7845688 7.9745941 - H 12.8882151 14.1036015 7.8233652 - H 14.0013447 13.7259970 8.9569654 - F2 4.6117450 5.3576982 5.5462047 - F3 9.4316908 7.1106070 8.0992188 - &END COORD &END SUBSYS - &END FORCE_EVAL - &FORCE_EVAL +&END FORCE_EVAL + +&FORCE_EVAL METHOD FIST &MM &FORCEFIELD @@ -819,7 +873,7 @@ ATOM H CHARGE 0.4238 &END CHARGE - &CHARGE + &CHARGE ATOM F2 CHARGE 2.0000 &END CHARGE @@ -829,859 +883,860 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES - &LENNARD-JONES - atoms F3 O + &LENNARD-JONES + ATOMS F3 O EPSILON 35.651 + RCUT 11.4 SIGMA 2.6366 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms F3 F3 + ATOMS F3 F3 EPSILON 16.254 - SIGMA 2.2 RCUT 11.4 + SIGMA 2.2 &END LENNARD-JONES &LENNARD-JONES - atoms F2 F3 + ATOMS F2 F3 EPSILON 16.254 - SIGMA 2.2 RCUT 11.4 + SIGMA 2.2 &END LENNARD-JONES &LENNARD-JONES - atoms F3 H + ATOMS F3 H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &LENNARD-JONES - atoms F2 O + ATOMS F2 O EPSILON 35.651 + RCUT 11.4 SIGMA 2.6366 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms F2 F2 + ATOMS F2 F2 EPSILON 16.254 - SIGMA 2.2 RCUT 11.4 + SIGMA 2.2 &END LENNARD-JONES &LENNARD-JONES - atoms F2 H + ATOMS F2 H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD &END POISSON &END MM &SUBSYS + &CELL + ABC 19.7299995 19.7299995 19.7299995 + &END CELL + &COORD + O 0.5452667 -0.3260423 -0.1309573 + H 1.0216732 0.3503118 -0.6927247 + H 0.3297549 -1.1288455 -0.6868913 + O 3.3386919 -2.6194429 -0.6746731 + H 4.2550735 -2.9181702 -0.4082008 + H 3.2934303 -2.5299318 -1.6696303 + O 2.2071524 -1.6357466 1.8380059 + H 2.4165771 -1.9562308 0.9141922 + H 2.1490760 -2.4187474 2.4573100 + O 1.9597735 2.8916209 2.6789658 + H 2.5586348 3.1396165 1.9174778 + H 2.2371807 2.0036089 3.0456822 + O -0.1841888 4.5323505 -0.2758712 + H -0.6129253 4.1373515 -1.0883744 + H 0.0434898 3.8027275 0.3689646 + O -1.6441346 0.1063547 -2.4611344 + H -1.2739372 -0.6276242 -1.8917230 + H -1.2048746 0.0853202 -3.3592486 + O 1.7445489 0.0300564 -3.5273366 + H 2.0130303 -0.9211178 -3.3750668 + H 2.1461165 0.6076388 -2.8166027 + O 2.8142173 -3.8328180 3.5118492 + H 3.5137391 -3.9851115 4.2100444 + H 2.0259912 -4.4199867 3.6960592 + O -0.6570415 -0.7039469 2.4343464 + H -1.5930719 -0.3531801 2.4058805 + H -0.2616168 -0.6735763 1.5163500 + O -0.3004059 -3.7946129 2.2017982 + H -0.5079198 -2.8181062 2.2598798 + H 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O 13.2036915 -2.6194429 -0.6746731 - H 14.1200733 -2.9181702 -0.4082008 - H 13.1584301 -2.5299318 -1.6696303 - O 12.0721521 -1.6357466 1.8380059 - H 12.2815771 -1.9562308 0.9141922 - H 12.0140762 -2.4187474 2.4573100 - O 11.8247738 2.8916209 2.6789658 - H 12.4236345 3.1396165 1.9174778 - H 12.1021805 2.0036089 3.0456822 - O 9.6808109 4.5323505 -0.2758712 - H 9.2520742 4.1373515 -1.0883744 - H 9.9084892 3.8027275 0.3689646 - O 8.2208652 0.1063547 -2.4611344 - H 8.5910625 -0.6276242 -1.8917230 - H 8.6601248 0.0853202 -3.3592486 - O 11.6095486 0.0300564 -3.5273366 - H 11.8780298 -0.9211178 -3.3750668 - H 12.0111160 0.6076388 -2.8166027 - O 12.6792173 -3.8328180 3.5118492 - H 13.3787384 -3.9851115 4.2100444 - H 11.8909912 -4.4199867 3.6960592 - O 9.2079582 -0.7039469 2.4343464 - H 8.2719278 -0.3531801 2.4058805 - H 9.6033831 -0.6735763 1.5163500 - O 9.5645943 -3.7946129 2.2017982 - H 9.3570795 -2.8181062 2.2598798 - H 9.5882120 -4.0738626 1.2418698 - O 5.5241017 2.9127693 4.4972377 - H 6.4331656 2.7868502 4.1000624 - H 5.4150825 2.3012078 5.2808881 - O 14.5776234 -4.3078232 1.4952512 - H 15.3528423 -4.2351527 2.1227508 - H 13.7392359 -4.0372791 1.9684451 - O 7.6997309 4.7511206 -4.6136398 - H 6.8189001 4.5051541 -4.2091174 - H 7.8760734 4.1692009 -5.4075379 - O 12.7691345 -2.7699120 -3.3320818 - H 13.5477638 -3.2463622 -3.7404099 - H 12.0434933 -3.4280844 -3.1314447 - O 13.7848978 2.9788985 0.8106084 - H 14.2196217 2.0786192 0.8332528 - H 14.3757992 3.6459136 1.2643998 - O 4.5117450 -4.7073016 -4.4187951 - H 4.3159986 -4.9908967 -3.4800417 - H 4.6956153 -5.5146761 -4.9794540 - O 9.3114519 0.4399378 -4.8924699 - H 10.1668568 0.4281786 -4.3746424 - H 9.3852644 -0.1817439 -5.6722546 - O 10.4377747 4.4439344 4.1132898 - H 10.7110186 3.5791492 3.6919999 - H 10.0274038 5.0371451 3.4206879 - O 12.2092972 0.5949942 3.7191322 - H 12.0213270 -0.1300955 3.0566273 - H 11.8360596 0.3372025 4.6103325 - O 9.6027269 -2.8701954 -4.2777767 - H 9.1736412 -3.7660389 -4.3933220 - H 9.8664074 -2.5090251 -5.1722202 - O 4.2017593 0.2374333 0.7382495 - H 3.5012188 -0.3927068 1.0731629 - H 5.1027184 -0.0753395 1.0389931 - O 6.9407606 -3.3997424 2.9602532 - H 7.8927670 -3.7055576 2.9729347 - H 6.6557341 -3.1585443 3.8879302 - O 7.8347015 2.5365939 3.5564666 - H 8.2893505 1.8383847 4.1094580 - H 8.0429525 2.3844121 2.5903025 - O 11.1863594 4.5611110 -2.7946639 - H 10.6251230 3.7807238 -2.5189631 - H 10.8703861 4.9028096 -3.6797647 - O 9.6808100 2.1366735 1.0617703 - H 10.4743671 2.3597240 1.6279130 - H 9.8577757 1.2911261 0.5580508 - O 5.1704950 -0.0537037 -5.5818472 - H 5.4855833 0.1935600 -4.6655612 - H 4.2114816 0.2094709 -5.6868849 - O 6.3588710 -0.9711588 2.0847447 - H 6.5783596 -1.9345045 2.2389865 - H 5.9169908 -0.5953859 2.8993227 - O 12.6443748 1.1336914 -1.3050275 - H 13.1764126 0.6532306 -0.6078227 - H 12.9696074 2.0762029 -1.3818203 - O 5.7784362 1.3096608 -3.1384490 - H 5.0428190 1.4309431 -2.4719965 - H 6.6471148 1.1893522 -2.6579030 - O 9.0890722 2.8643389 -2.4591238 - H 8.8168774 1.9090906 -2.5749307 - H 8.5016670 3.4485724 -3.0191481 - O 13.8238163 3.9195695 -1.8904058 - H 12.8882151 4.2386012 -2.0416343 - H 14.0013447 3.8609974 -0.9080343 - O 9.5816908 -2.5543928 -1.6657813 - H 9.5233870 -3.3898771 -1.1193681 - H 9.8018026 -2.7898705 -2.6124077 - O 0.5452667 9.5389576 -0.1309573 - H 1.0216732 10.2153111 -0.6927247 - H 0.3297549 8.7361546 -0.6868913 - O 3.3386919 7.2455568 -0.6746731 - H 4.2550735 6.9468298 -0.4082008 - H 3.2934303 7.3350677 -1.6696303 - O 2.2071524 8.2292528 1.8380059 - H 2.4165771 7.9087691 0.9141922 - H 2.1490760 7.4462523 2.4573100 - O 1.9597735 12.7566204 2.6789658 - H 2.5586348 13.0046158 1.9174778 - H 2.2371807 11.8686085 3.0456822 - O -0.1841888 14.3973503 -0.2758712 - H -0.6129253 14.0023518 -1.0883744 - H 0.0434898 13.6677275 0.3689646 - O -1.6441346 9.9713545 -2.4611344 - H -1.2739372 9.2373753 -1.8917230 - H -1.2048746 9.9503202 -3.3592486 - O 1.7445489 9.8950558 -3.5273366 - H 2.0130303 8.9438820 -3.3750668 - H 2.1461165 10.4726381 -2.8166027 - O 2.8142173 6.0321817 3.5118492 - H 3.5137391 5.8798885 4.2100444 - H 2.0259912 5.4450130 3.6960592 - O -0.6570415 9.1610527 2.4343464 - H -1.5930719 9.5118198 2.4058805 - H -0.2616168 9.1914234 1.5163500 - O -0.3004059 6.0703869 2.2017982 - H -0.5079198 7.0468936 2.2598798 - H -0.2767875 5.7911372 1.2418698 - O -4.3408980 12.7777691 4.4972377 - H -3.4318342 12.6518497 4.1000624 - H -4.4499173 12.1662073 5.2808881 - O 4.7126236 5.5571766 1.4952512 - H 5.4878426 5.6298470 2.1227508 - H 3.8742359 5.8277206 1.9684451 - O -2.1652689 14.6161203 -4.6136398 - H -3.0460997 14.3701534 -4.2091174 - H -1.9889263 14.0342007 -5.4075379 - O 2.9041348 7.0950880 -3.3320818 - H 3.6827643 6.6186376 -3.7404099 - H 2.1784940 6.4369154 -3.1314447 - O 3.9198978 12.8438988 0.8106084 - H 4.3546219 11.9436188 0.8332528 - H 4.5107994 13.5109138 1.2643998 - O -5.3532548 5.1576982 -4.4187951 - H -5.5490012 4.8741031 -3.4800417 - H -5.1693845 4.3503237 -4.9794540 - O -0.5535475 10.3049374 -4.8924699 - H 0.3018571 10.2931786 -4.3746424 - H -0.4797358 9.6832561 -5.6722546 - O 0.5727751 14.3089342 4.1132898 - H 0.8460187 13.4441490 3.6919999 - H 0.1624043 14.9021454 3.4206879 - O 2.3442979 10.4599943 3.7191322 - H 2.1563275 9.7349043 3.0566273 - H 1.9710603 10.2022018 4.6103325 - O -0.2622731 6.9948044 -4.2777767 - H -0.6913587 6.0989609 -4.3933220 - H 0.0014073 7.3559747 -5.1722202 - O -5.6632404 10.1024332 0.7382495 - H -6.3637810 9.4722929 1.0731629 - H -4.7622814 9.7896605 1.0389931 - O -2.9242394 6.4652576 2.9602532 - H -1.9722326 6.1594419 2.9729347 - H -3.2092657 6.7064552 3.8879302 - O -2.0302980 12.4015942 3.5564666 - H -1.5756495 11.7033844 4.1094580 - H -1.8220474 12.2494116 2.5903025 - O 1.3213593 14.4261112 -2.7946639 - H 0.7601234 13.6457233 -2.5189631 - H 1.0053859 14.7678089 -3.6797647 - O -0.1841894 12.0016727 1.0617703 - H 0.6093670 12.2247238 1.6279130 - H -0.0072237 11.1561260 0.5580508 - O -4.6945047 9.8112965 -5.5818472 - H -4.3794165 10.0585594 -4.6655612 - H -5.6535182 10.0744705 -5.6868849 - O -3.5061288 8.8938408 2.0847447 - H -3.2866402 7.9304953 2.2389865 - H -3.9480090 9.2696142 2.8993227 - O 2.7793756 10.9986916 -1.3050275 - H 3.3114128 10.5182304 -0.6078227 - H 3.1046073 11.9412022 -1.3818203 - O -4.0865636 11.1746607 -3.1384490 - H -4.8221807 11.2959433 -2.4719965 - H -3.2178853 11.0543518 -2.6579030 - O -0.7759274 12.7293386 -2.4591238 - H -1.0481224 11.7740908 -2.5749307 - H -1.3633324 13.3135719 -3.0191481 - O 3.9588163 13.7845688 -1.8904058 - H 3.0232153 14.1036015 -2.0416343 - H 4.1363449 13.7259970 -0.9080343 - O -0.2833094 7.3106070 -1.6657813 - H -0.3416132 6.4751225 -1.1193681 - H -0.0631971 7.0751295 -2.6124077 - O 0.5452667 -0.3260423 9.7340422 - H 1.0216732 0.3503118 9.1722755 - H 0.3297549 -1.1288455 9.1781082 - O 3.3386919 -2.6194429 9.1903267 - H 4.2550735 -2.9181702 9.4567986 - H 3.2934303 -2.5299318 8.1953697 - O 2.2071524 -1.6357466 11.7030058 - H 2.4165771 -1.9562308 10.7791920 - H 2.1490760 -2.4187474 12.3223095 - O 1.9597735 2.8916209 12.5439653 - H 2.5586348 3.1396165 11.7824774 - H 2.2371807 2.0036089 12.9106817 - O -0.1841888 4.5323505 9.5891285 - H -0.6129253 4.1373515 8.7766256 - H 0.0434898 3.8027275 10.2339640 - O -1.6441346 0.1063547 7.4038653 - H -1.2739372 -0.6276242 7.9732766 - H -1.2048746 0.0853202 6.5057511 - O 1.7445489 0.0300564 6.3376632 - H 2.0130303 -0.9211178 6.4899330 - H 2.1461165 0.6076388 7.0483971 - O 2.8142173 -3.8328180 13.3768492 - H 3.5137391 -3.9851115 14.0750446 - H 2.0259912 -4.4199867 13.5610590 - O -0.6570415 -0.7039469 12.2993460 - H -1.5930719 -0.3531801 12.2708797 - H -0.2616168 -0.6735763 11.3813496 - O -0.3004059 -3.7946129 12.0667982 - H -0.5079198 -2.8181062 12.1248798 - H -0.2767875 -4.0738626 11.1068697 - O -4.3408980 2.9127693 14.3622379 - H -3.4318342 2.7868502 13.9650621 - H -4.4499173 2.3012078 15.1458874 - O 4.7126236 -4.3078232 11.3602505 - H 5.4878426 -4.2351527 11.9877510 - H 3.8742359 -4.0372791 11.8334446 - O -2.1652689 4.7511206 5.2513599 - H -3.0460997 4.5051541 5.6558824 - H -1.9889263 4.1692009 4.4574618 - O 2.9041348 -2.7699120 6.5329180 - H 3.6827643 -3.2463622 6.1245899 - H 2.1784940 -3.4280844 6.7335548 - O 3.9198978 2.9788985 10.6756077 - H 4.3546219 2.0786192 10.6982527 - H 4.5107994 3.6459136 11.1293993 - O -5.3532548 -4.7073016 5.4462047 - H -5.5490012 -4.9908967 6.3849583 - H -5.1693845 -5.5146761 4.8855457 - O -0.5535475 0.4399378 4.9725299 - H 0.3018571 0.4281786 5.4903574 - H -0.4797358 -0.1817439 4.1927452 - O 0.5727751 4.4439344 13.9782896 - H 0.8460187 3.5791492 13.5569992 - H 0.1624043 5.0371451 13.2856874 - O 2.3442979 0.5949942 13.5841322 - H 2.1563275 -0.1300955 12.9216270 - H 1.9710603 0.3372025 14.4753323 - O -0.2622731 -2.8701954 5.5872231 - H -0.6913587 -3.7660389 5.4716778 - H 0.0014073 -2.5090251 4.6927795 - O -5.6632404 0.2374333 10.6032495 - H -6.3637810 -0.3927068 10.9381628 - H -4.7622814 -0.0753395 10.9039927 - O -2.9242394 -3.3997424 12.8252525 - H -1.9722326 -3.7055576 12.8379345 - H -3.2092657 -3.1585443 13.7529297 - O -2.0302980 2.5365939 13.4214668 - H -1.5756495 1.8383847 13.9744577 - H -1.8220474 2.3844121 12.4553022 - O 1.3213593 4.5611110 7.0703359 - H 0.7601234 3.7807238 7.3460369 - H 1.0053859 4.9028096 6.1852350 - O -0.1841894 2.1366735 10.9267702 - H 0.6093670 2.3597240 11.4929123 - H -0.0072237 1.2911261 10.4230509 - O -4.6945047 -0.0537037 4.2831526 - H -4.3794165 0.1935600 5.1994386 - H -5.6535182 0.2094709 4.1781149 - O -3.5061288 -0.9711588 11.9497442 - H -3.2866402 -1.9345045 12.1039867 - H -3.9480090 -0.5953859 12.7643223 - O 2.7793756 1.1336914 8.5599728 - H 3.3114128 0.6532306 9.2571774 - H 3.1046073 2.0762029 8.4831791 - O -4.0865636 1.3096608 6.7265511 - H -4.8221807 1.4309431 7.3930035 - H -3.2178853 1.1893522 7.2070971 - O -0.7759274 2.8643389 7.4058762 - H -1.0481224 1.9090906 7.2900691 - H -1.3633324 3.4485724 6.8458519 - O 3.9588163 3.9195695 7.9745941 - H 3.0232153 4.2386012 7.8233652 - H 4.1363449 3.8609974 8.9569654 - O -0.2833094 -2.5543928 8.1992188 - H -0.3416132 -3.3898771 8.7456322 - H -0.0631971 -2.7898705 7.2525921 - O 10.4102669 9.5389576 -0.1309573 - H 10.8866730 10.2153111 -0.6927247 - H 10.1947546 8.7361546 -0.6868913 - O 13.2036915 7.2455568 -0.6746731 - H 14.1200733 6.9468298 -0.4082008 - H 13.1584301 7.3350677 -1.6696303 - O 12.0721521 8.2292528 1.8380059 - H 12.2815771 7.9087691 0.9141922 - H 12.0140762 7.4462523 2.4573100 - O 11.8247738 12.7566204 2.6789658 - H 12.4236345 13.0046158 1.9174778 - H 12.1021805 11.8686085 3.0456822 - O 9.6808109 14.3973503 -0.2758712 - H 9.2520742 14.0023518 -1.0883744 - H 9.9084892 13.6677275 0.3689646 - O 8.2208652 9.9713545 -2.4611344 - H 8.5910625 9.2373753 -1.8917230 - H 8.6601248 9.9503202 -3.3592486 - O 11.6095486 9.8950558 -3.5273366 - H 11.8780298 8.9438820 -3.3750668 - H 12.0111160 10.4726381 -2.8166027 - O 12.6792173 6.0321817 3.5118492 - H 13.3787384 5.8798885 4.2100444 - H 11.8909912 5.4450130 3.6960592 - O 9.2079582 9.1610527 2.4343464 - H 8.2719278 9.5118198 2.4058805 - H 9.6033831 9.1914234 1.5163500 - O 9.5645943 6.0703869 2.2017982 - H 9.3570795 7.0468936 2.2598798 - H 9.5882120 5.7911372 1.2418698 - O 5.5241017 12.7777691 4.4972377 - H 6.4331656 12.6518497 4.1000624 - H 5.4150825 12.1662073 5.2808881 - O 14.5776234 5.5571766 1.4952512 - H 15.3528423 5.6298470 2.1227508 - H 13.7392359 5.8277206 1.9684451 - O 7.6997309 14.6161203 -4.6136398 - H 6.8189001 14.3701534 -4.2091174 - H 7.8760734 14.0342007 -5.4075379 - O 12.7691345 7.0950880 -3.3320818 - H 13.5477638 6.6186376 -3.7404099 - H 12.0434933 6.4369154 -3.1314447 - O 13.7848978 12.8438988 0.8106084 - H 14.2196217 11.9436188 0.8332528 - H 14.3757992 13.5109138 1.2643998 - O 4.5117450 5.1576982 -4.4187951 - H 4.3159986 4.8741031 -3.4800417 - H 4.6956153 4.3503237 -4.9794540 - O 9.3114519 10.3049374 -4.8924699 - H 10.1668568 10.2931786 -4.3746424 - H 9.3852644 9.6832561 -5.6722546 - O 10.4377747 14.3089342 4.1132898 - H 10.7110186 13.4441490 3.6919999 - H 10.0274038 14.9021454 3.4206879 - O 12.2092972 10.4599943 3.7191322 - H 12.0213270 9.7349043 3.0566273 - H 11.8360596 10.2022018 4.6103325 - O 9.6027269 6.9948044 -4.2777767 - H 9.1736412 6.0989609 -4.3933220 - H 9.8664074 7.3559747 -5.1722202 - O 4.2017593 10.1024332 0.7382495 - H 3.5012188 9.4722929 1.0731629 - H 5.1027184 9.7896605 1.0389931 - O 6.9407606 6.4652576 2.9602532 - H 7.8927670 6.1594419 2.9729347 - H 6.6557341 6.7064552 3.8879302 - O 7.8347015 12.4015942 3.5564666 - H 8.2893505 11.7033844 4.1094580 - H 8.0429525 12.2494116 2.5903025 - O 11.1863594 14.4261112 -2.7946639 - H 10.6251230 13.6457233 -2.5189631 - H 10.8703861 14.7678089 -3.6797647 - O 9.6808100 12.0016727 1.0617703 - H 10.4743671 12.2247238 1.6279130 - H 9.8577757 11.1561260 0.5580508 - O 5.1704950 9.8112965 -5.5818472 - H 5.4855833 10.0585594 -4.6655612 - H 4.2114816 10.0744705 -5.6868849 - O 6.3588710 8.8938408 2.0847447 - H 6.5783596 7.9304953 2.2389865 - H 5.9169908 9.2696142 2.8993227 - O 12.6443748 10.9986916 -1.3050275 - H 13.1764126 10.5182304 -0.6078227 - H 12.9696074 11.9412022 -1.3818203 - O 5.7784362 11.1746607 -3.1384490 - H 5.0428190 11.2959433 -2.4719965 - H 6.6471148 11.0543518 -2.6579030 - O 9.0890722 12.7293386 -2.4591238 - H 8.8168774 11.7740908 -2.5749307 - H 8.5016670 13.3135719 -3.0191481 - O 13.8238163 13.7845688 -1.8904058 - H 12.8882151 14.1036015 -2.0416343 - H 14.0013447 13.7259970 -0.9080343 - O 9.5816908 7.3106070 -1.6657813 - H 9.5233870 6.4751225 -1.1193681 - H 9.8018026 7.0751295 -2.6124077 - O 0.5452667 9.5389576 9.7340422 - H 1.0216732 10.2153111 9.1722755 - H 0.3297549 8.7361546 9.1781082 - O 3.3386919 7.2455568 9.1903267 - H 4.2550735 6.9468298 9.4567986 - H 3.2934303 7.3350677 8.1953697 - O 2.2071524 8.2292528 11.7030058 - H 2.4165771 7.9087691 10.7791920 - H 2.1490760 7.4462523 12.3223095 - O 1.9597735 12.7566204 12.5439653 - H 2.5586348 13.0046158 11.7824774 - H 2.2371807 11.8686085 12.9106817 - O -0.1841888 14.3973503 9.5891285 - H -0.6129253 14.0023518 8.7766256 - H 0.0434898 13.6677275 10.2339640 - O -1.6441346 9.9713545 7.4038653 - H -1.2739372 9.2373753 7.9732766 - H -1.2048746 9.9503202 6.5057511 - O 1.7445489 9.8950558 6.3376632 - H 2.0130303 8.9438820 6.4899330 - H 2.1461165 10.4726381 7.0483971 - O 2.8142173 6.0321817 13.3768492 - H 3.5137391 5.8798885 14.0750446 - H 2.0259912 5.4450130 13.5610590 - O -0.6570415 9.1610527 12.2993460 - H -1.5930719 9.5118198 12.2708797 - H -0.2616168 9.1914234 11.3813496 - O -0.3004059 6.0703869 12.0667982 - H -0.5079198 7.0468936 12.1248798 - H -0.2767875 5.7911372 11.1068697 - O -4.3408980 12.7777691 14.3622379 - H -3.4318342 12.6518497 13.9650621 - H -4.4499173 12.1662073 15.1458874 - O 4.7126236 5.5571766 11.3602505 - H 5.4878426 5.6298470 11.9877510 - H 3.8742359 5.8277206 11.8334446 - O -2.1652689 14.6161203 5.2513599 - H -3.0460997 14.3701534 5.6558824 - H -1.9889263 14.0342007 4.4574618 - O 2.9041348 7.0950880 6.5329180 - H 3.6827643 6.6186376 6.1245899 - H 2.1784940 6.4369154 6.7335548 - O 3.9198978 12.8438988 10.6756077 - H 4.3546219 11.9436188 10.6982527 - H 4.5107994 13.5109138 11.1293993 - O -5.3532548 5.1576982 5.4462047 - H -5.5490012 4.8741031 6.3849583 - H -5.1693845 4.3503237 4.8855457 - O -0.5535475 10.3049374 4.9725299 - H 0.3018571 10.2931786 5.4903574 - H -0.4797358 9.6832561 4.1927452 - O 0.5727751 14.3089342 13.9782896 - H 0.8460187 13.4441490 13.5569992 - H 0.1624043 14.9021454 13.2856874 - O 2.3442979 10.4599943 13.5841322 - H 2.1563275 9.7349043 12.9216270 - H 1.9710603 10.2022018 14.4753323 - O -0.2622731 6.9948044 5.5872231 - H -0.6913587 6.0989609 5.4716778 - H 0.0014073 7.3559747 4.6927795 - O -5.6632404 10.1024332 10.6032495 - H -6.3637810 9.4722929 10.9381628 - H -4.7622814 9.7896605 10.9039927 - O -2.9242394 6.4652576 12.8252525 - H -1.9722326 6.1594419 12.8379345 - H -3.2092657 6.7064552 13.7529297 - O -2.0302980 12.4015942 13.4214668 - H -1.5756495 11.7033844 13.9744577 - H -1.8220474 12.2494116 12.4553022 - O 1.3213593 14.4261112 7.0703359 - H 0.7601234 13.6457233 7.3460369 - H 1.0053859 14.7678089 6.1852350 - O -0.1841894 12.0016727 10.9267702 - H 0.6093670 12.2247238 11.4929123 - H -0.0072237 11.1561260 10.4230509 - O -4.6945047 9.8112965 4.2831526 - H -4.3794165 10.0585594 5.1994386 - H -5.6535182 10.0744705 4.1781149 - O -3.5061288 8.8938408 11.9497442 - H -3.2866402 7.9304953 12.1039867 - H -3.9480090 9.2696142 12.7643223 - O 2.7793756 10.9986916 8.5599728 - H 3.3114128 10.5182304 9.2571774 - H 3.1046073 11.9412022 8.4831791 - O -4.0865636 11.1746607 6.7265511 - H -4.8221807 11.2959433 7.3930035 - H -3.2178853 11.0543518 7.2070971 - O -0.7759274 12.7293386 7.4058762 - H -1.0481224 11.7740908 7.2900691 - H -1.3633324 13.3135719 6.8458519 - O 3.9588163 13.7845688 7.9745941 - H 3.0232153 14.1036015 7.8233652 - H 4.1363449 13.7259970 8.9569654 - O -0.2833094 7.3106070 8.1992188 - H -0.3416132 6.4751225 8.7456322 - H -0.0631971 7.0751295 7.2525921 - O 10.4102669 -0.3260423 9.7340422 - H 10.8866730 0.3503118 9.1722755 - H 10.1947546 -1.1288455 9.1781082 - O 13.2036915 -2.6194429 9.1903267 - H 14.1200733 -2.9181702 9.4567986 - H 13.1584301 -2.5299318 8.1953697 - O 12.0721521 -1.6357466 11.7030058 - H 12.2815771 -1.9562308 10.7791920 - H 12.0140762 -2.4187474 12.3223095 - O 11.8247738 2.8916209 12.5439653 - H 12.4236345 3.1396165 11.7824774 - H 12.1021805 2.0036089 12.9106817 - O 9.6808109 4.5323505 9.5891285 - H 9.2520742 4.1373515 8.7766256 - H 9.9084892 3.8027275 10.2339640 - O 8.2208652 0.1063547 7.4038653 - H 8.5910625 -0.6276242 7.9732766 - H 8.6601248 0.0853202 6.5057511 - O 11.6095486 0.0300564 6.3376632 - H 11.8780298 -0.9211178 6.4899330 - H 12.0111160 0.6076388 7.0483971 - O 12.6792173 -3.8328180 13.3768492 - H 13.3787384 -3.9851115 14.0750446 - H 11.8909912 -4.4199867 13.5610590 - O 9.2079582 -0.7039469 12.2993460 - H 8.2719278 -0.3531801 12.2708797 - H 9.6033831 -0.6735763 11.3813496 - O 9.5645943 -3.7946129 12.0667982 - H 9.3570795 -2.8181062 12.1248798 - H 9.5882120 -4.0738626 11.1068697 - O 5.5241017 2.9127693 14.3622379 - H 6.4331656 2.7868502 13.9650621 - H 5.4150825 2.3012078 15.1458874 - O 14.5776234 -4.3078232 11.3602505 - H 15.3528423 -4.2351527 11.9877510 - H 13.7392359 -4.0372791 11.8334446 - O 7.6997309 4.7511206 5.2513599 - H 6.8189001 4.5051541 5.6558824 - H 7.8760734 4.1692009 4.4574618 - O 12.7691345 -2.7699120 6.5329180 - H 13.5477638 -3.2463622 6.1245899 - H 12.0434933 -3.4280844 6.7335548 - O 13.7848978 2.9788985 10.6756077 - H 14.2196217 2.0786192 10.6982527 - H 14.3757992 3.6459136 11.1293993 - O 4.5117450 -4.7073016 5.4462047 - H 4.3159986 -4.9908967 6.3849583 - H 4.6956153 -5.5146761 4.8855457 - O 9.3114519 0.4399378 4.9725299 - H 10.1668568 0.4281786 5.4903574 - H 9.3852644 -0.1817439 4.1927452 - O 10.4377747 4.4439344 13.9782896 - H 10.7110186 3.5791492 13.5569992 - H 10.0274038 5.0371451 13.2856874 - O 12.2092972 0.5949942 13.5841322 - H 12.0213270 -0.1300955 12.9216270 - H 11.8360596 0.3372025 14.4753323 - O 9.6027269 -2.8701954 5.5872231 - H 9.1736412 -3.7660389 5.4716778 - H 9.8664074 -2.5090251 4.6927795 - O 4.2017593 0.2374333 10.6032495 - H 3.5012188 -0.3927068 10.9381628 - H 5.1027184 -0.0753395 10.9039927 - O 6.9407606 -3.3997424 12.8252525 - H 7.8927670 -3.7055576 12.8379345 - H 6.6557341 -3.1585443 13.7529297 - O 7.8347015 2.5365939 13.4214668 - H 8.2893505 1.8383847 13.9744577 - H 8.0429525 2.3844121 12.4553022 - O 11.1863594 4.5611110 7.0703359 - H 10.6251230 3.7807238 7.3460369 - H 10.8703861 4.9028096 6.1852350 - O 9.6808100 2.1366735 10.9267702 - H 10.4743671 2.3597240 11.4929123 - H 9.8577757 1.2911261 10.4230509 - O 5.1704950 -0.0537037 4.2831526 - H 5.4855833 0.1935600 5.1994386 - H 4.2114816 0.2094709 4.1781149 - O 6.3588710 -0.9711588 11.9497442 - H 6.5783596 -1.9345045 12.1039867 - H 5.9169908 -0.5953859 12.7643223 - O 12.6443748 1.1336914 8.5599728 - H 13.1764126 0.6532306 9.2571774 - H 12.9696074 2.0762029 8.4831791 - O 5.7784362 1.3096608 6.7265511 - H 5.0428190 1.4309431 7.3930035 - H 6.6471148 1.1893522 7.2070971 - O 9.0890722 2.8643389 7.4058762 - H 8.8168774 1.9090906 7.2900691 - H 8.5016670 3.4485724 6.8458519 - O 13.8238163 3.9195695 7.9745941 - H 12.8882151 4.2386012 7.8233652 - H 14.0013447 3.8609974 8.9569654 - O 9.5816908 -2.5543928 8.1992188 - H 9.5233870 -3.3898771 8.7456322 - H 9.8018026 -2.7898705 7.2525921 - O 10.4102669 9.5389576 9.7340422 - H 10.8866730 10.2153111 9.1722755 - H 10.1947546 8.7361546 9.1781082 - O 13.2036915 7.2455568 9.1903267 - H 14.1200733 6.9468298 9.4567986 - H 13.1584301 7.3350677 8.1953697 - O 12.0721521 8.2292528 11.7030058 - H 12.2815771 7.9087691 10.7791920 - H 12.0140762 7.4462523 12.3223095 - O 11.8247738 12.7566204 12.5439653 - H 12.4236345 13.0046158 11.7824774 - H 12.1021805 11.8686085 12.9106817 - O 9.6808109 14.3973503 9.5891285 - H 9.2520742 14.0023518 8.7766256 - H 9.9084892 13.6677275 10.2339640 - O 8.2208652 9.9713545 7.4038653 - H 8.5910625 9.2373753 7.9732766 - H 8.6601248 9.9503202 6.5057511 - O 11.6095486 9.8950558 6.3376632 - H 11.8780298 8.9438820 6.4899330 - H 12.0111160 10.4726381 7.0483971 - O 12.6792173 6.0321817 13.3768492 - H 13.3787384 5.8798885 14.0750446 - H 11.8909912 5.4450130 13.5610590 - O 9.2079582 9.1610527 12.2993460 - H 8.2719278 9.5118198 12.2708797 - H 9.6033831 9.1914234 11.3813496 - O 9.5645943 6.0703869 12.0667982 - H 9.3570795 7.0468936 12.1248798 - H 9.5882120 5.7911372 11.1068697 - O 5.5241017 12.7777691 14.3622379 - H 6.4331656 12.6518497 13.9650621 - H 5.4150825 12.1662073 15.1458874 - O 14.5776234 5.5571766 11.3602505 - H 15.3528423 5.6298470 11.9877510 - H 13.7392359 5.8277206 11.8334446 - O 7.6997309 14.6161203 5.2513599 - H 6.8189001 14.3701534 5.6558824 - H 7.8760734 14.0342007 4.4574618 - O 12.7691345 7.0950880 6.5329180 - H 13.5477638 6.6186376 6.1245899 - H 12.0434933 6.4369154 6.7335548 - O 13.7848978 12.8438988 10.6756077 - H 14.2196217 11.9436188 10.6982527 - H 14.3757992 13.5109138 11.1293993 - O 9.3114519 10.3049374 4.9725299 - H 10.1668568 10.2931786 5.4903574 - H 9.3852644 9.6832561 4.1927452 - O 10.4377747 14.3089342 13.9782896 - H 10.7110186 13.4441490 13.5569992 - H 10.0274038 14.9021454 13.2856874 - O 12.2092972 10.4599943 13.5841322 - H 12.0213270 9.7349043 12.9216270 - H 11.8360596 10.2022018 14.4753323 - O 9.6027269 6.9948044 5.5872231 - H 9.1736412 6.0989609 5.4716778 - H 9.8664074 7.3559747 4.6927795 - O 4.2017593 10.1024332 10.6032495 - H 3.5012188 9.4722929 10.9381628 - H 5.1027184 9.7896605 10.9039927 - O 6.9407606 6.4652576 12.8252525 - H 7.8927670 6.1594419 12.8379345 - H 6.6557341 6.7064552 13.7529297 - O 7.8347015 12.4015942 13.4214668 - H 8.2893505 11.7033844 13.9744577 - H 8.0429525 12.2494116 12.4553022 - O 11.1863594 14.4261112 7.0703359 - H 10.6251230 13.6457233 7.3460369 - H 10.8703861 14.7678089 6.1852350 - O 9.6808100 12.0016727 10.9267702 - H 10.4743671 12.2247238 11.4929123 - H 9.8577757 11.1561260 10.4230509 - O 5.1704950 9.8112965 4.2831526 - H 5.4855833 10.0585594 5.1994386 - H 4.2114816 10.0744705 4.1781149 - O 6.3588710 8.8938408 11.9497442 - H 6.5783596 7.9304953 12.1039867 - H 5.9169908 9.2696142 12.7643223 - O 12.6443748 10.9986916 8.5599728 - H 13.1764126 10.5182304 9.2571774 - H 12.9696074 11.9412022 8.4831791 - O 5.7784362 11.1746607 6.7265511 - H 5.0428190 11.2959433 7.3930035 - H 6.6471148 11.0543518 7.2070971 - O 9.0890722 12.7293386 7.4058762 - H 8.8168774 11.7740908 7.2900691 - H 8.5016670 13.3135719 6.8458519 - O 13.8238163 13.7845688 7.9745941 - H 12.8882151 14.1036015 7.8233652 - H 14.0013447 13.7259970 8.9569654 - F2 4.6117450 5.3576982 5.5462047 - F3 9.4316908 7.1106070 8.0992188 - &END COORD &END SUBSYS - &END FORCE_EVAL - &FORCE_EVAL +&END FORCE_EVAL + +&FORCE_EVAL METHOD FIST &MM &FORCEFIELD @@ -1703,7 +1758,7 @@ ATOM H CHARGE 0.4238 &END CHARGE - &CHARGE + &CHARGE ATOM F2 CHARGE 3.0000 &END CHARGE @@ -1713,904 +1768,855 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES - &LENNARD-JONES - atoms F3 O + &LENNARD-JONES + ATOMS F3 O EPSILON 35.651 + RCUT 11.4 SIGMA 2.6366 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms F3 F3 + ATOMS F3 F3 EPSILON 16.254 - SIGMA 2.2 RCUT 11.4 + SIGMA 2.2 &END LENNARD-JONES &LENNARD-JONES - atoms F2 F3 + ATOMS F2 F3 EPSILON 16.254 - SIGMA 2.2 RCUT 11.4 + SIGMA 2.2 &END LENNARD-JONES &LENNARD-JONES - atoms F3 H + ATOMS F3 H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &LENNARD-JONES - atoms F2 O + ATOMS F2 O EPSILON 35.651 + RCUT 11.4 SIGMA 2.6366 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms F2 F2 + ATOMS F2 F2 EPSILON 16.254 - SIGMA 2.2 RCUT 11.4 + SIGMA 2.2 &END LENNARD-JONES &LENNARD-JONES - atoms F2 H + ATOMS F2 H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD &END POISSON &END MM &SUBSYS + &CELL + ABC 19.7299995 19.7299995 19.7299995 + &END CELL + &COORD + O 0.5452667 -0.3260423 -0.1309573 + H 1.0216732 0.3503118 -0.6927247 + H 0.3297549 -1.1288455 -0.6868913 + O 3.3386919 -2.6194429 -0.6746731 + H 4.2550735 -2.9181702 -0.4082008 + H 3.2934303 -2.5299318 -1.6696303 + O 2.2071524 -1.6357466 1.8380059 + H 2.4165771 -1.9562308 0.9141922 + H 2.1490760 -2.4187474 2.4573100 + O 1.9597735 2.8916209 2.6789658 + H 2.5586348 3.1396165 1.9174778 + H 2.2371807 2.0036089 3.0456822 + O -0.1841888 4.5323505 -0.2758712 + H -0.6129253 4.1373515 -1.0883744 + H 0.0434898 3.8027275 0.3689646 + O -1.6441346 0.1063547 -2.4611344 + H -1.2739372 -0.6276242 -1.8917230 + H -1.2048746 0.0853202 -3.3592486 + O 1.7445489 0.0300564 -3.5273366 + H 2.0130303 -0.9211178 -3.3750668 + H 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3.0232153 4.2386012 -2.0416343 - H 4.1363449 3.8609974 -0.9080343 - O -0.2833094 -2.5543928 -1.6657813 - H -0.3416132 -3.3898771 -1.1193681 - H -0.0631971 -2.7898705 -2.6124077 - O 10.4102669 -0.3260423 -0.1309573 - H 10.8866730 0.3503118 -0.6927247 - H 10.1947546 -1.1288455 -0.6868913 - O 13.2036915 -2.6194429 -0.6746731 - H 14.1200733 -2.9181702 -0.4082008 - H 13.1584301 -2.5299318 -1.6696303 - O 12.0721521 -1.6357466 1.8380059 - H 12.2815771 -1.9562308 0.9141922 - H 12.0140762 -2.4187474 2.4573100 - O 11.8247738 2.8916209 2.6789658 - H 12.4236345 3.1396165 1.9174778 - H 12.1021805 2.0036089 3.0456822 - O 9.6808109 4.5323505 -0.2758712 - H 9.2520742 4.1373515 -1.0883744 - H 9.9084892 3.8027275 0.3689646 - O 8.2208652 0.1063547 -2.4611344 - H 8.5910625 -0.6276242 -1.8917230 - H 8.6601248 0.0853202 -3.3592486 - O 11.6095486 0.0300564 -3.5273366 - H 11.8780298 -0.9211178 -3.3750668 - H 12.0111160 0.6076388 -2.8166027 - O 12.6792173 -3.8328180 3.5118492 - H 13.3787384 -3.9851115 4.2100444 - H 11.8909912 -4.4199867 3.6960592 - O 9.2079582 -0.7039469 2.4343464 - H 8.2719278 -0.3531801 2.4058805 - H 9.6033831 -0.6735763 1.5163500 - O 9.5645943 -3.7946129 2.2017982 - H 9.3570795 -2.8181062 2.2598798 - H 9.5882120 -4.0738626 1.2418698 - O 5.5241017 2.9127693 4.4972377 - H 6.4331656 2.7868502 4.1000624 - H 5.4150825 2.3012078 5.2808881 - O 14.5776234 -4.3078232 1.4952512 - H 15.3528423 -4.2351527 2.1227508 - H 13.7392359 -4.0372791 1.9684451 - O 7.6997309 4.7511206 -4.6136398 - H 6.8189001 4.5051541 -4.2091174 - H 7.8760734 4.1692009 -5.4075379 - O 12.7691345 -2.7699120 -3.3320818 - H 13.5477638 -3.2463622 -3.7404099 - H 12.0434933 -3.4280844 -3.1314447 - O 13.7848978 2.9788985 0.8106084 - H 14.2196217 2.0786192 0.8332528 - H 14.3757992 3.6459136 1.2643998 - O 4.5117450 -4.7073016 -4.4187951 - H 4.3159986 -4.9908967 -3.4800417 - H 4.6956153 -5.5146761 -4.9794540 - O 9.3114519 0.4399378 -4.8924699 - H 10.1668568 0.4281786 -4.3746424 - H 9.3852644 -0.1817439 -5.6722546 - O 10.4377747 4.4439344 4.1132898 - H 10.7110186 3.5791492 3.6919999 - H 10.0274038 5.0371451 3.4206879 - O 12.2092972 0.5949942 3.7191322 - H 12.0213270 -0.1300955 3.0566273 - H 11.8360596 0.3372025 4.6103325 - O 9.6027269 -2.8701954 -4.2777767 - H 9.1736412 -3.7660389 -4.3933220 - H 9.8664074 -2.5090251 -5.1722202 - O 4.2017593 0.2374333 0.7382495 - H 3.5012188 -0.3927068 1.0731629 - H 5.1027184 -0.0753395 1.0389931 - O 6.9407606 -3.3997424 2.9602532 - H 7.8927670 -3.7055576 2.9729347 - H 6.6557341 -3.1585443 3.8879302 - O 7.8347015 2.5365939 3.5564666 - H 8.2893505 1.8383847 4.1094580 - H 8.0429525 2.3844121 2.5903025 - O 11.1863594 4.5611110 -2.7946639 - H 10.6251230 3.7807238 -2.5189631 - H 10.8703861 4.9028096 -3.6797647 - O 9.6808100 2.1366735 1.0617703 - H 10.4743671 2.3597240 1.6279130 - H 9.8577757 1.2911261 0.5580508 - O 5.1704950 -0.0537037 -5.5818472 - H 5.4855833 0.1935600 -4.6655612 - H 4.2114816 0.2094709 -5.6868849 - O 6.3588710 -0.9711588 2.0847447 - H 6.5783596 -1.9345045 2.2389865 - H 5.9169908 -0.5953859 2.8993227 - O 12.6443748 1.1336914 -1.3050275 - H 13.1764126 0.6532306 -0.6078227 - H 12.9696074 2.0762029 -1.3818203 - O 5.7784362 1.3096608 -3.1384490 - H 5.0428190 1.4309431 -2.4719965 - H 6.6471148 1.1893522 -2.6579030 - O 9.0890722 2.8643389 -2.4591238 - H 8.8168774 1.9090906 -2.5749307 - H 8.5016670 3.4485724 -3.0191481 - O 13.8238163 3.9195695 -1.8904058 - H 12.8882151 4.2386012 -2.0416343 - H 14.0013447 3.8609974 -0.9080343 - O 9.5816908 -2.5543928 -1.6657813 - H 9.5233870 -3.3898771 -1.1193681 - H 9.8018026 -2.7898705 -2.6124077 - O 0.5452667 9.5389576 -0.1309573 - H 1.0216732 10.2153111 -0.6927247 - H 0.3297549 8.7361546 -0.6868913 - O 3.3386919 7.2455568 -0.6746731 - H 4.2550735 6.9468298 -0.4082008 - H 3.2934303 7.3350677 -1.6696303 - O 2.2071524 8.2292528 1.8380059 - H 2.4165771 7.9087691 0.9141922 - H 2.1490760 7.4462523 2.4573100 - O 1.9597735 12.7566204 2.6789658 - H 2.5586348 13.0046158 1.9174778 - H 2.2371807 11.8686085 3.0456822 - O -0.1841888 14.3973503 -0.2758712 - H -0.6129253 14.0023518 -1.0883744 - H 0.0434898 13.6677275 0.3689646 - O -1.6441346 9.9713545 -2.4611344 - H -1.2739372 9.2373753 -1.8917230 - H -1.2048746 9.9503202 -3.3592486 - O 1.7445489 9.8950558 -3.5273366 - H 2.0130303 8.9438820 -3.3750668 - H 2.1461165 10.4726381 -2.8166027 - O 2.8142173 6.0321817 3.5118492 - H 3.5137391 5.8798885 4.2100444 - H 2.0259912 5.4450130 3.6960592 - O -0.6570415 9.1610527 2.4343464 - H -1.5930719 9.5118198 2.4058805 - H -0.2616168 9.1914234 1.5163500 - O -0.3004059 6.0703869 2.2017982 - H -0.5079198 7.0468936 2.2598798 - H -0.2767875 5.7911372 1.2418698 - O -4.3408980 12.7777691 4.4972377 - H -3.4318342 12.6518497 4.1000624 - H -4.4499173 12.1662073 5.2808881 - O 4.7126236 5.5571766 1.4952512 - H 5.4878426 5.6298470 2.1227508 - H 3.8742359 5.8277206 1.9684451 - O -2.1652689 14.6161203 -4.6136398 - H -3.0460997 14.3701534 -4.2091174 - H -1.9889263 14.0342007 -5.4075379 - O 2.9041348 7.0950880 -3.3320818 - H 3.6827643 6.6186376 -3.7404099 - H 2.1784940 6.4369154 -3.1314447 - O 3.9198978 12.8438988 0.8106084 - H 4.3546219 11.9436188 0.8332528 - H 4.5107994 13.5109138 1.2643998 - O -5.3532548 5.1576982 -4.4187951 - H -5.5490012 4.8741031 -3.4800417 - H -5.1693845 4.3503237 -4.9794540 - O -0.5535475 10.3049374 -4.8924699 - H 0.3018571 10.2931786 -4.3746424 - H -0.4797358 9.6832561 -5.6722546 - O 0.5727751 14.3089342 4.1132898 - H 0.8460187 13.4441490 3.6919999 - H 0.1624043 14.9021454 3.4206879 - O 2.3442979 10.4599943 3.7191322 - H 2.1563275 9.7349043 3.0566273 - H 1.9710603 10.2022018 4.6103325 - O -0.2622731 6.9948044 -4.2777767 - H -0.6913587 6.0989609 -4.3933220 - H 0.0014073 7.3559747 -5.1722202 - O -5.6632404 10.1024332 0.7382495 - H -6.3637810 9.4722929 1.0731629 - H -4.7622814 9.7896605 1.0389931 - O -2.9242394 6.4652576 2.9602532 - H -1.9722326 6.1594419 2.9729347 - H -3.2092657 6.7064552 3.8879302 - O -2.0302980 12.4015942 3.5564666 - H -1.5756495 11.7033844 4.1094580 - H -1.8220474 12.2494116 2.5903025 - O 1.3213593 14.4261112 -2.7946639 - H 0.7601234 13.6457233 -2.5189631 - H 1.0053859 14.7678089 -3.6797647 - O -0.1841894 12.0016727 1.0617703 - H 0.6093670 12.2247238 1.6279130 - H -0.0072237 11.1561260 0.5580508 - O -4.6945047 9.8112965 -5.5818472 - H -4.3794165 10.0585594 -4.6655612 - H -5.6535182 10.0744705 -5.6868849 - O -3.5061288 8.8938408 2.0847447 - H -3.2866402 7.9304953 2.2389865 - H -3.9480090 9.2696142 2.8993227 - O 2.7793756 10.9986916 -1.3050275 - H 3.3114128 10.5182304 -0.6078227 - H 3.1046073 11.9412022 -1.3818203 - O -4.0865636 11.1746607 -3.1384490 - H -4.8221807 11.2959433 -2.4719965 - H -3.2178853 11.0543518 -2.6579030 - O -0.7759274 12.7293386 -2.4591238 - H -1.0481224 11.7740908 -2.5749307 - H -1.3633324 13.3135719 -3.0191481 - O 3.9588163 13.7845688 -1.8904058 - H 3.0232153 14.1036015 -2.0416343 - H 4.1363449 13.7259970 -0.9080343 - O -0.2833094 7.3106070 -1.6657813 - H -0.3416132 6.4751225 -1.1193681 - H -0.0631971 7.0751295 -2.6124077 - O 0.5452667 -0.3260423 9.7340422 - H 1.0216732 0.3503118 9.1722755 - H 0.3297549 -1.1288455 9.1781082 - O 3.3386919 -2.6194429 9.1903267 - H 4.2550735 -2.9181702 9.4567986 - H 3.2934303 -2.5299318 8.1953697 - O 2.2071524 -1.6357466 11.7030058 - H 2.4165771 -1.9562308 10.7791920 - H 2.1490760 -2.4187474 12.3223095 - O 1.9597735 2.8916209 12.5439653 - H 2.5586348 3.1396165 11.7824774 - H 2.2371807 2.0036089 12.9106817 - O -0.1841888 4.5323505 9.5891285 - H -0.6129253 4.1373515 8.7766256 - H 0.0434898 3.8027275 10.2339640 - O -1.6441346 0.1063547 7.4038653 - H -1.2739372 -0.6276242 7.9732766 - H -1.2048746 0.0853202 6.5057511 - O 1.7445489 0.0300564 6.3376632 - H 2.0130303 -0.9211178 6.4899330 - H 2.1461165 0.6076388 7.0483971 - O 2.8142173 -3.8328180 13.3768492 - H 3.5137391 -3.9851115 14.0750446 - H 2.0259912 -4.4199867 13.5610590 - O -0.6570415 -0.7039469 12.2993460 - H -1.5930719 -0.3531801 12.2708797 - H -0.2616168 -0.6735763 11.3813496 - O -0.3004059 -3.7946129 12.0667982 - H -0.5079198 -2.8181062 12.1248798 - H -0.2767875 -4.0738626 11.1068697 - O -4.3408980 2.9127693 14.3622379 - H -3.4318342 2.7868502 13.9650621 - H -4.4499173 2.3012078 15.1458874 - O 4.7126236 -4.3078232 11.3602505 - H 5.4878426 -4.2351527 11.9877510 - H 3.8742359 -4.0372791 11.8334446 - O -2.1652689 4.7511206 5.2513599 - H -3.0460997 4.5051541 5.6558824 - H -1.9889263 4.1692009 4.4574618 - O 2.9041348 -2.7699120 6.5329180 - H 3.6827643 -3.2463622 6.1245899 - H 2.1784940 -3.4280844 6.7335548 - O 3.9198978 2.9788985 10.6756077 - H 4.3546219 2.0786192 10.6982527 - H 4.5107994 3.6459136 11.1293993 - O -5.3532548 -4.7073016 5.4462047 - H -5.5490012 -4.9908967 6.3849583 - H -5.1693845 -5.5146761 4.8855457 - O -0.5535475 0.4399378 4.9725299 - H 0.3018571 0.4281786 5.4903574 - H -0.4797358 -0.1817439 4.1927452 - O 0.5727751 4.4439344 13.9782896 - H 0.8460187 3.5791492 13.5569992 - H 0.1624043 5.0371451 13.2856874 - O 2.3442979 0.5949942 13.5841322 - H 2.1563275 -0.1300955 12.9216270 - H 1.9710603 0.3372025 14.4753323 - O -0.2622731 -2.8701954 5.5872231 - H -0.6913587 -3.7660389 5.4716778 - H 0.0014073 -2.5090251 4.6927795 - O -5.6632404 0.2374333 10.6032495 - H -6.3637810 -0.3927068 10.9381628 - H -4.7622814 -0.0753395 10.9039927 - O -2.9242394 -3.3997424 12.8252525 - H -1.9722326 -3.7055576 12.8379345 - H -3.2092657 -3.1585443 13.7529297 - O -2.0302980 2.5365939 13.4214668 - H -1.5756495 1.8383847 13.9744577 - H -1.8220474 2.3844121 12.4553022 - O 1.3213593 4.5611110 7.0703359 - H 0.7601234 3.7807238 7.3460369 - H 1.0053859 4.9028096 6.1852350 - O -0.1841894 2.1366735 10.9267702 - H 0.6093670 2.3597240 11.4929123 - H -0.0072237 1.2911261 10.4230509 - O -4.6945047 -0.0537037 4.2831526 - H -4.3794165 0.1935600 5.1994386 - H -5.6535182 0.2094709 4.1781149 - O -3.5061288 -0.9711588 11.9497442 - H -3.2866402 -1.9345045 12.1039867 - H -3.9480090 -0.5953859 12.7643223 - O 2.7793756 1.1336914 8.5599728 - H 3.3114128 0.6532306 9.2571774 - H 3.1046073 2.0762029 8.4831791 - O -4.0865636 1.3096608 6.7265511 - H -4.8221807 1.4309431 7.3930035 - H -3.2178853 1.1893522 7.2070971 - O -0.7759274 2.8643389 7.4058762 - H -1.0481224 1.9090906 7.2900691 - H -1.3633324 3.4485724 6.8458519 - O 3.9588163 3.9195695 7.9745941 - H 3.0232153 4.2386012 7.8233652 - H 4.1363449 3.8609974 8.9569654 - O -0.2833094 -2.5543928 8.1992188 - H -0.3416132 -3.3898771 8.7456322 - H -0.0631971 -2.7898705 7.2525921 - O 10.4102669 9.5389576 -0.1309573 - H 10.8866730 10.2153111 -0.6927247 - H 10.1947546 8.7361546 -0.6868913 - O 13.2036915 7.2455568 -0.6746731 - H 14.1200733 6.9468298 -0.4082008 - H 13.1584301 7.3350677 -1.6696303 - O 12.0721521 8.2292528 1.8380059 - H 12.2815771 7.9087691 0.9141922 - H 12.0140762 7.4462523 2.4573100 - O 11.8247738 12.7566204 2.6789658 - H 12.4236345 13.0046158 1.9174778 - H 12.1021805 11.8686085 3.0456822 - O 9.6808109 14.3973503 -0.2758712 - H 9.2520742 14.0023518 -1.0883744 - H 9.9084892 13.6677275 0.3689646 - O 8.2208652 9.9713545 -2.4611344 - H 8.5910625 9.2373753 -1.8917230 - H 8.6601248 9.9503202 -3.3592486 - O 11.6095486 9.8950558 -3.5273366 - H 11.8780298 8.9438820 -3.3750668 - H 12.0111160 10.4726381 -2.8166027 - O 12.6792173 6.0321817 3.5118492 - H 13.3787384 5.8798885 4.2100444 - H 11.8909912 5.4450130 3.6960592 - O 9.2079582 9.1610527 2.4343464 - H 8.2719278 9.5118198 2.4058805 - H 9.6033831 9.1914234 1.5163500 - O 9.5645943 6.0703869 2.2017982 - H 9.3570795 7.0468936 2.2598798 - H 9.5882120 5.7911372 1.2418698 - O 5.5241017 12.7777691 4.4972377 - H 6.4331656 12.6518497 4.1000624 - H 5.4150825 12.1662073 5.2808881 - O 14.5776234 5.5571766 1.4952512 - H 15.3528423 5.6298470 2.1227508 - H 13.7392359 5.8277206 1.9684451 - O 7.6997309 14.6161203 -4.6136398 - H 6.8189001 14.3701534 -4.2091174 - H 7.8760734 14.0342007 -5.4075379 - O 12.7691345 7.0950880 -3.3320818 - H 13.5477638 6.6186376 -3.7404099 - H 12.0434933 6.4369154 -3.1314447 - O 13.7848978 12.8438988 0.8106084 - H 14.2196217 11.9436188 0.8332528 - H 14.3757992 13.5109138 1.2643998 - O 4.5117450 5.1576982 -4.4187951 - H 4.3159986 4.8741031 -3.4800417 - H 4.6956153 4.3503237 -4.9794540 - O 9.3114519 10.3049374 -4.8924699 - H 10.1668568 10.2931786 -4.3746424 - H 9.3852644 9.6832561 -5.6722546 - O 10.4377747 14.3089342 4.1132898 - H 10.7110186 13.4441490 3.6919999 - H 10.0274038 14.9021454 3.4206879 - O 12.2092972 10.4599943 3.7191322 - H 12.0213270 9.7349043 3.0566273 - H 11.8360596 10.2022018 4.6103325 - O 9.6027269 6.9948044 -4.2777767 - H 9.1736412 6.0989609 -4.3933220 - H 9.8664074 7.3559747 -5.1722202 - O 4.2017593 10.1024332 0.7382495 - H 3.5012188 9.4722929 1.0731629 - H 5.1027184 9.7896605 1.0389931 - O 6.9407606 6.4652576 2.9602532 - H 7.8927670 6.1594419 2.9729347 - H 6.6557341 6.7064552 3.8879302 - O 7.8347015 12.4015942 3.5564666 - H 8.2893505 11.7033844 4.1094580 - H 8.0429525 12.2494116 2.5903025 - O 11.1863594 14.4261112 -2.7946639 - H 10.6251230 13.6457233 -2.5189631 - H 10.8703861 14.7678089 -3.6797647 - O 9.6808100 12.0016727 1.0617703 - H 10.4743671 12.2247238 1.6279130 - H 9.8577757 11.1561260 0.5580508 - O 5.1704950 9.8112965 -5.5818472 - H 5.4855833 10.0585594 -4.6655612 - H 4.2114816 10.0744705 -5.6868849 - O 6.3588710 8.8938408 2.0847447 - H 6.5783596 7.9304953 2.2389865 - H 5.9169908 9.2696142 2.8993227 - O 12.6443748 10.9986916 -1.3050275 - H 13.1764126 10.5182304 -0.6078227 - H 12.9696074 11.9412022 -1.3818203 - O 5.7784362 11.1746607 -3.1384490 - H 5.0428190 11.2959433 -2.4719965 - H 6.6471148 11.0543518 -2.6579030 - O 9.0890722 12.7293386 -2.4591238 - H 8.8168774 11.7740908 -2.5749307 - H 8.5016670 13.3135719 -3.0191481 - O 13.8238163 13.7845688 -1.8904058 - H 12.8882151 14.1036015 -2.0416343 - H 14.0013447 13.7259970 -0.9080343 - O 9.5816908 7.3106070 -1.6657813 - H 9.5233870 6.4751225 -1.1193681 - H 9.8018026 7.0751295 -2.6124077 - O 0.5452667 9.5389576 9.7340422 - H 1.0216732 10.2153111 9.1722755 - H 0.3297549 8.7361546 9.1781082 - O 3.3386919 7.2455568 9.1903267 - H 4.2550735 6.9468298 9.4567986 - H 3.2934303 7.3350677 8.1953697 - O 2.2071524 8.2292528 11.7030058 - H 2.4165771 7.9087691 10.7791920 - H 2.1490760 7.4462523 12.3223095 - O 1.9597735 12.7566204 12.5439653 - H 2.5586348 13.0046158 11.7824774 - H 2.2371807 11.8686085 12.9106817 - O -0.1841888 14.3973503 9.5891285 - H -0.6129253 14.0023518 8.7766256 - H 0.0434898 13.6677275 10.2339640 - O -1.6441346 9.9713545 7.4038653 - H -1.2739372 9.2373753 7.9732766 - H -1.2048746 9.9503202 6.5057511 - O 1.7445489 9.8950558 6.3376632 - H 2.0130303 8.9438820 6.4899330 - H 2.1461165 10.4726381 7.0483971 - O 2.8142173 6.0321817 13.3768492 - H 3.5137391 5.8798885 14.0750446 - H 2.0259912 5.4450130 13.5610590 - O -0.6570415 9.1610527 12.2993460 - H -1.5930719 9.5118198 12.2708797 - H -0.2616168 9.1914234 11.3813496 - O -0.3004059 6.0703869 12.0667982 - H -0.5079198 7.0468936 12.1248798 - H -0.2767875 5.7911372 11.1068697 - O -4.3408980 12.7777691 14.3622379 - H -3.4318342 12.6518497 13.9650621 - H -4.4499173 12.1662073 15.1458874 - O 4.7126236 5.5571766 11.3602505 - H 5.4878426 5.6298470 11.9877510 - H 3.8742359 5.8277206 11.8334446 - O -2.1652689 14.6161203 5.2513599 - H -3.0460997 14.3701534 5.6558824 - H -1.9889263 14.0342007 4.4574618 - O 2.9041348 7.0950880 6.5329180 - H 3.6827643 6.6186376 6.1245899 - H 2.1784940 6.4369154 6.7335548 - O 3.9198978 12.8438988 10.6756077 - H 4.3546219 11.9436188 10.6982527 - H 4.5107994 13.5109138 11.1293993 - O -5.3532548 5.1576982 5.4462047 - H -5.5490012 4.8741031 6.3849583 - H -5.1693845 4.3503237 4.8855457 - O -0.5535475 10.3049374 4.9725299 - H 0.3018571 10.2931786 5.4903574 - H -0.4797358 9.6832561 4.1927452 - O 0.5727751 14.3089342 13.9782896 - H 0.8460187 13.4441490 13.5569992 - H 0.1624043 14.9021454 13.2856874 - O 2.3442979 10.4599943 13.5841322 - H 2.1563275 9.7349043 12.9216270 - H 1.9710603 10.2022018 14.4753323 - O -0.2622731 6.9948044 5.5872231 - H -0.6913587 6.0989609 5.4716778 - H 0.0014073 7.3559747 4.6927795 - O -5.6632404 10.1024332 10.6032495 - H -6.3637810 9.4722929 10.9381628 - H -4.7622814 9.7896605 10.9039927 - O -2.9242394 6.4652576 12.8252525 - H -1.9722326 6.1594419 12.8379345 - H -3.2092657 6.7064552 13.7529297 - O -2.0302980 12.4015942 13.4214668 - H -1.5756495 11.7033844 13.9744577 - H -1.8220474 12.2494116 12.4553022 - O 1.3213593 14.4261112 7.0703359 - H 0.7601234 13.6457233 7.3460369 - H 1.0053859 14.7678089 6.1852350 - O -0.1841894 12.0016727 10.9267702 - H 0.6093670 12.2247238 11.4929123 - H -0.0072237 11.1561260 10.4230509 - O -4.6945047 9.8112965 4.2831526 - H -4.3794165 10.0585594 5.1994386 - H -5.6535182 10.0744705 4.1781149 - O -3.5061288 8.8938408 11.9497442 - H -3.2866402 7.9304953 12.1039867 - H -3.9480090 9.2696142 12.7643223 - O 2.7793756 10.9986916 8.5599728 - H 3.3114128 10.5182304 9.2571774 - H 3.1046073 11.9412022 8.4831791 - O -4.0865636 11.1746607 6.7265511 - H -4.8221807 11.2959433 7.3930035 - H -3.2178853 11.0543518 7.2070971 - O -0.7759274 12.7293386 7.4058762 - H -1.0481224 11.7740908 7.2900691 - H -1.3633324 13.3135719 6.8458519 - O 3.9588163 13.7845688 7.9745941 - H 3.0232153 14.1036015 7.8233652 - H 4.1363449 13.7259970 8.9569654 - O -0.2833094 7.3106070 8.1992188 - H -0.3416132 6.4751225 8.7456322 - H -0.0631971 7.0751295 7.2525921 - O 10.4102669 -0.3260423 9.7340422 - H 10.8866730 0.3503118 9.1722755 - H 10.1947546 -1.1288455 9.1781082 - O 13.2036915 -2.6194429 9.1903267 - H 14.1200733 -2.9181702 9.4567986 - H 13.1584301 -2.5299318 8.1953697 - O 12.0721521 -1.6357466 11.7030058 - H 12.2815771 -1.9562308 10.7791920 - H 12.0140762 -2.4187474 12.3223095 - O 11.8247738 2.8916209 12.5439653 - H 12.4236345 3.1396165 11.7824774 - H 12.1021805 2.0036089 12.9106817 - O 9.6808109 4.5323505 9.5891285 - H 9.2520742 4.1373515 8.7766256 - H 9.9084892 3.8027275 10.2339640 - O 8.2208652 0.1063547 7.4038653 - H 8.5910625 -0.6276242 7.9732766 - H 8.6601248 0.0853202 6.5057511 - O 11.6095486 0.0300564 6.3376632 - H 11.8780298 -0.9211178 6.4899330 - H 12.0111160 0.6076388 7.0483971 - O 12.6792173 -3.8328180 13.3768492 - H 13.3787384 -3.9851115 14.0750446 - H 11.8909912 -4.4199867 13.5610590 - O 9.2079582 -0.7039469 12.2993460 - H 8.2719278 -0.3531801 12.2708797 - H 9.6033831 -0.6735763 11.3813496 - O 9.5645943 -3.7946129 12.0667982 - H 9.3570795 -2.8181062 12.1248798 - H 9.5882120 -4.0738626 11.1068697 - O 5.5241017 2.9127693 14.3622379 - H 6.4331656 2.7868502 13.9650621 - H 5.4150825 2.3012078 15.1458874 - O 14.5776234 -4.3078232 11.3602505 - H 15.3528423 -4.2351527 11.9877510 - H 13.7392359 -4.0372791 11.8334446 - O 7.6997309 4.7511206 5.2513599 - H 6.8189001 4.5051541 5.6558824 - H 7.8760734 4.1692009 4.4574618 - O 12.7691345 -2.7699120 6.5329180 - H 13.5477638 -3.2463622 6.1245899 - H 12.0434933 -3.4280844 6.7335548 - O 13.7848978 2.9788985 10.6756077 - H 14.2196217 2.0786192 10.6982527 - H 14.3757992 3.6459136 11.1293993 - O 4.5117450 -4.7073016 5.4462047 - H 4.3159986 -4.9908967 6.3849583 - H 4.6956153 -5.5146761 4.8855457 - O 9.3114519 0.4399378 4.9725299 - H 10.1668568 0.4281786 5.4903574 - H 9.3852644 -0.1817439 4.1927452 - O 10.4377747 4.4439344 13.9782896 - H 10.7110186 3.5791492 13.5569992 - H 10.0274038 5.0371451 13.2856874 - O 12.2092972 0.5949942 13.5841322 - H 12.0213270 -0.1300955 12.9216270 - H 11.8360596 0.3372025 14.4753323 - O 9.6027269 -2.8701954 5.5872231 - H 9.1736412 -3.7660389 5.4716778 - H 9.8664074 -2.5090251 4.6927795 - O 4.2017593 0.2374333 10.6032495 - H 3.5012188 -0.3927068 10.9381628 - H 5.1027184 -0.0753395 10.9039927 - O 6.9407606 -3.3997424 12.8252525 - H 7.8927670 -3.7055576 12.8379345 - H 6.6557341 -3.1585443 13.7529297 - O 7.8347015 2.5365939 13.4214668 - H 8.2893505 1.8383847 13.9744577 - H 8.0429525 2.3844121 12.4553022 - O 11.1863594 4.5611110 7.0703359 - H 10.6251230 3.7807238 7.3460369 - H 10.8703861 4.9028096 6.1852350 - O 9.6808100 2.1366735 10.9267702 - H 10.4743671 2.3597240 11.4929123 - H 9.8577757 1.2911261 10.4230509 - O 5.1704950 -0.0537037 4.2831526 - H 5.4855833 0.1935600 5.1994386 - H 4.2114816 0.2094709 4.1781149 - O 6.3588710 -0.9711588 11.9497442 - H 6.5783596 -1.9345045 12.1039867 - H 5.9169908 -0.5953859 12.7643223 - O 12.6443748 1.1336914 8.5599728 - H 13.1764126 0.6532306 9.2571774 - H 12.9696074 2.0762029 8.4831791 - O 5.7784362 1.3096608 6.7265511 - H 5.0428190 1.4309431 7.3930035 - H 6.6471148 1.1893522 7.2070971 - O 9.0890722 2.8643389 7.4058762 - H 8.8168774 1.9090906 7.2900691 - H 8.5016670 3.4485724 6.8458519 - O 13.8238163 3.9195695 7.9745941 - H 12.8882151 4.2386012 7.8233652 - H 14.0013447 3.8609974 8.9569654 - O 9.5816908 -2.5543928 8.1992188 - H 9.5233870 -3.3898771 8.7456322 - H 9.8018026 -2.7898705 7.2525921 - O 10.4102669 9.5389576 9.7340422 - H 10.8866730 10.2153111 9.1722755 - H 10.1947546 8.7361546 9.1781082 - O 13.2036915 7.2455568 9.1903267 - H 14.1200733 6.9468298 9.4567986 - H 13.1584301 7.3350677 8.1953697 - O 12.0721521 8.2292528 11.7030058 - H 12.2815771 7.9087691 10.7791920 - H 12.0140762 7.4462523 12.3223095 - O 11.8247738 12.7566204 12.5439653 - H 12.4236345 13.0046158 11.7824774 - H 12.1021805 11.8686085 12.9106817 - O 9.6808109 14.3973503 9.5891285 - H 9.2520742 14.0023518 8.7766256 - H 9.9084892 13.6677275 10.2339640 - O 8.2208652 9.9713545 7.4038653 - H 8.5910625 9.2373753 7.9732766 - H 8.6601248 9.9503202 6.5057511 - O 11.6095486 9.8950558 6.3376632 - H 11.8780298 8.9438820 6.4899330 - H 12.0111160 10.4726381 7.0483971 - O 12.6792173 6.0321817 13.3768492 - H 13.3787384 5.8798885 14.0750446 - H 11.8909912 5.4450130 13.5610590 - O 9.2079582 9.1610527 12.2993460 - H 8.2719278 9.5118198 12.2708797 - H 9.6033831 9.1914234 11.3813496 - O 9.5645943 6.0703869 12.0667982 - H 9.3570795 7.0468936 12.1248798 - H 9.5882120 5.7911372 11.1068697 - O 5.5241017 12.7777691 14.3622379 - H 6.4331656 12.6518497 13.9650621 - H 5.4150825 12.1662073 15.1458874 - O 14.5776234 5.5571766 11.3602505 - H 15.3528423 5.6298470 11.9877510 - H 13.7392359 5.8277206 11.8334446 - O 7.6997309 14.6161203 5.2513599 - H 6.8189001 14.3701534 5.6558824 - H 7.8760734 14.0342007 4.4574618 - O 12.7691345 7.0950880 6.5329180 - H 13.5477638 6.6186376 6.1245899 - H 12.0434933 6.4369154 6.7335548 - O 13.7848978 12.8438988 10.6756077 - H 14.2196217 11.9436188 10.6982527 - H 14.3757992 13.5109138 11.1293993 - O 9.3114519 10.3049374 4.9725299 - H 10.1668568 10.2931786 5.4903574 - H 9.3852644 9.6832561 4.1927452 - O 10.4377747 14.3089342 13.9782896 - H 10.7110186 13.4441490 13.5569992 - H 10.0274038 14.9021454 13.2856874 - O 12.2092972 10.4599943 13.5841322 - H 12.0213270 9.7349043 12.9216270 - H 11.8360596 10.2022018 14.4753323 - O 9.6027269 6.9948044 5.5872231 - H 9.1736412 6.0989609 5.4716778 - H 9.8664074 7.3559747 4.6927795 - O 4.2017593 10.1024332 10.6032495 - H 3.5012188 9.4722929 10.9381628 - H 5.1027184 9.7896605 10.9039927 - O 6.9407606 6.4652576 12.8252525 - H 7.8927670 6.1594419 12.8379345 - H 6.6557341 6.7064552 13.7529297 - O 7.8347015 12.4015942 13.4214668 - H 8.2893505 11.7033844 13.9744577 - H 8.0429525 12.2494116 12.4553022 - O 11.1863594 14.4261112 7.0703359 - H 10.6251230 13.6457233 7.3460369 - H 10.8703861 14.7678089 6.1852350 - O 9.6808100 12.0016727 10.9267702 - H 10.4743671 12.2247238 11.4929123 - H 9.8577757 11.1561260 10.4230509 - O 5.1704950 9.8112965 4.2831526 - H 5.4855833 10.0585594 5.1994386 - H 4.2114816 10.0744705 4.1781149 - O 6.3588710 8.8938408 11.9497442 - H 6.5783596 7.9304953 12.1039867 - H 5.9169908 9.2696142 12.7643223 - O 12.6443748 10.9986916 8.5599728 - H 13.1764126 10.5182304 9.2571774 - H 12.9696074 11.9412022 8.4831791 - O 5.7784362 11.1746607 6.7265511 - H 5.0428190 11.2959433 7.3930035 - H 6.6471148 11.0543518 7.2070971 - O 9.0890722 12.7293386 7.4058762 - H 8.8168774 11.7740908 7.2900691 - H 8.5016670 13.3135719 6.8458519 - O 13.8238163 13.7845688 7.9745941 - H 12.8882151 14.1036015 7.8233652 - H 14.0013447 13.7259970 8.9569654 - F2 4.6117450 5.3576982 5.5462047 - F3 9.4316908 7.1106070 8.0992188 - &END COORD &END SUBSYS - &END FORCE_EVAL - &GLOBAL - WALLTIME 170000 - PROJECT H2OFe-5_75-5 - RUN_TYPE MD - &END GLOBAL - &MOTION - &MD - ENSEMBLE NVE - STEPS 5 - TIMESTEP 0.5 - TEMPERATURE 200.0 - &PRINT - &ENERGY - &END - &END - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 100 - &END - &END - &VELOCITIES OFF - &END - &FORCES OFF - &END - &RESTART_HISTORY OFF - &END - &RESTART - &EACH - MD 30000 - &END - ADD_LAST NUMERIC - &END - &END - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &FIXED_ATOMS - LIST 763 764 - &END - &END CONSTRAINT - &END MOTION -&EXT_RESTART - RESTART_FILE_NAME H2OFe-5_75-5-1.restart -&END +&END FORCE_EVAL diff --git a/tests/Fist/regtest-12/H2OFe-5_75-7.inp b/tests/Fist/regtest-12/H2OFe-5_75-7.inp index e5b416282b..271f960589 100644 --- a/tests/Fist/regtest-12/H2OFe-5_75-7.inp +++ b/tests/Fist/regtest-12/H2OFe-5_75-7.inp @@ -1,8 +1,60 @@ +&GLOBAL + PROJECT H2OFe-5_75-5 + RUN_TYPE MD + WALLTIME 170000 +&END GLOBAL + +&EXT_RESTART + RESTART_FILE_NAME H2OFe-5_75-5-1.restart +&END EXT_RESTART + +&MOTION + &CONSTRAINT + &FIXED_ATOMS + LIST 763 764 + &END FIXED_ATOMS + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 5 + TEMPERATURE 200.0 + TIMESTEP 0.5 + &PRINT + &ENERGY + &END ENERGY + &END PRINT + &END MD + &PRINT + &FORCES OFF + &END FORCES + &RESTART + &EACH + MD 30000 + &END EACH + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY + &EACH + MD 100 + &END EACH + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + #CPQA DEPENDS H2OFe-5_75-6.inp &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 1 2 3 -&END - &FORCE_EVAL + FORCE_EVAL_ORDER 1 2 3 +&END MULTIPLE_FORCE_EVALS + +&FORCE_EVAL METHOD MIXED &MIXED MIXING_TYPE GENMIX @@ -10,2637 +62,2590 @@ # X: Energy force_eval 2 # Y: Energy force_eval 3 MIXING_FUNCTION X+k*(X-Y-t)**2 - VARIABLES X Y PARAMETERS k t VALUES 1.0 0.0 - &END + VARIABLES X Y + &END GENERIC &MAPPING - &FORCE_EVAL_MIXED - &FRAGMENT 1 - 1 100 - &END - &FRAGMENT 2 - 101 764 - &END - &END &FORCE_EVAL 1 &FRAGMENT 1 1 100 MAP 1 - &END + &END FRAGMENT &FRAGMENT 2 101 764 MAP 2 - &END - &END + &END FRAGMENT + &END FORCE_EVAL &FORCE_EVAL 2 &FRAGMENT 1 1 100 MAP 1 - &END + &END FRAGMENT &FRAGMENT 2 101 764 MAP 2 - &END - &END - &END - &END + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL_MIXED + &FRAGMENT 1 + 1 100 + &END FRAGMENT + &FRAGMENT 2 + 101 764 + &END FRAGMENT + &END FORCE_EVAL_MIXED + &END MAPPING + &END MIXED &SUBSYS + &CELL + ABC 19.7299995 19.7299995 19.7299995 + &END CELL + &COORD + O 0.5452667 -0.3260423 -0.1309573 + H 1.0216732 0.3503118 -0.6927247 + H 0.3297549 -1.1288455 -0.6868913 + O 3.3386919 -2.6194429 -0.6746731 + H 4.2550735 -2.9181702 -0.4082008 + H 3.2934303 -2.5299318 -1.6696303 + O 2.2071524 -1.6357466 1.8380059 + H 2.4165771 -1.9562308 0.9141922 + H 2.1490760 -2.4187474 2.4573100 + O 1.9597735 2.8916209 2.6789658 + H 2.5586348 3.1396165 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3.6919999 - H 0.1624043 5.0371451 3.4206879 - O 2.3442979 0.5949942 3.7191322 - H 2.1563275 -0.1300955 3.0566273 - H 1.9710603 0.3372025 4.6103325 - O -0.2622731 -2.8701954 -4.2777767 - H -0.6913587 -3.7660389 -4.3933220 - H 0.0014073 -2.5090251 -5.1722202 - O -5.6632404 0.2374333 0.7382495 - H -6.3637810 -0.3927068 1.0731629 - H -4.7622814 -0.0753395 1.0389931 - O -2.9242394 -3.3997424 2.9602532 - H -1.9722326 -3.7055576 2.9729347 - H -3.2092657 -3.1585443 3.8879302 - O -2.0302980 2.5365939 3.5564666 - H -1.5756495 1.8383847 4.1094580 - H -1.8220474 2.3844121 2.5903025 - O 1.3213593 4.5611110 -2.7946639 - H 0.7601234 3.7807238 -2.5189631 - H 1.0053859 4.9028096 -3.6797647 - O -0.1841894 2.1366735 1.0617703 - H 0.6093670 2.3597240 1.6279130 - H -0.0072237 1.2911261 0.5580508 - O -4.6945047 -0.0537037 -5.5818472 - H -4.3794165 0.1935600 -4.6655612 - H -5.6535182 0.2094709 -5.6868849 - O -3.5061288 -0.9711588 2.0847447 - H -3.2866402 -1.9345045 2.2389865 - H -3.9480090 -0.5953859 2.8993227 - O 2.7793756 1.1336914 -1.3050275 - H 3.3114128 0.6532306 -0.6078227 - H 3.1046073 2.0762029 -1.3818203 - O -4.0865636 1.3096608 -3.1384490 - H -4.8221807 1.4309431 -2.4719965 - H -3.2178853 1.1893522 -2.6579030 - O -0.7759274 2.8643389 -2.4591238 - H -1.0481224 1.9090906 -2.5749307 - H -1.3633324 3.4485724 -3.0191481 - O 3.9588163 3.9195695 -1.8904058 - H 3.0232153 4.2386012 -2.0416343 - H 4.1363449 3.8609974 -0.9080343 - O -0.2833094 -2.5543928 -1.6657813 - H -0.3416132 -3.3898771 -1.1193681 - H -0.0631971 -2.7898705 -2.6124077 - O 10.4102669 -0.3260423 -0.1309573 - H 10.8866730 0.3503118 -0.6927247 - H 10.1947546 -1.1288455 -0.6868913 - O 13.2036915 -2.6194429 -0.6746731 - H 14.1200733 -2.9181702 -0.4082008 - H 13.1584301 -2.5299318 -1.6696303 - O 12.0721521 -1.6357466 1.8380059 - H 12.2815771 -1.9562308 0.9141922 - H 12.0140762 -2.4187474 2.4573100 - O 11.8247738 2.8916209 2.6789658 - H 12.4236345 3.1396165 1.9174778 - H 12.1021805 2.0036089 3.0456822 - O 9.6808109 4.5323505 -0.2758712 - H 9.2520742 4.1373515 -1.0883744 - H 9.9084892 3.8027275 0.3689646 - O 8.2208652 0.1063547 -2.4611344 - H 8.5910625 -0.6276242 -1.8917230 - H 8.6601248 0.0853202 -3.3592486 - O 11.6095486 0.0300564 -3.5273366 - H 11.8780298 -0.9211178 -3.3750668 - H 12.0111160 0.6076388 -2.8166027 - O 12.6792173 -3.8328180 3.5118492 - H 13.3787384 -3.9851115 4.2100444 - H 11.8909912 -4.4199867 3.6960592 - O 9.2079582 -0.7039469 2.4343464 - H 8.2719278 -0.3531801 2.4058805 - H 9.6033831 -0.6735763 1.5163500 - O 9.5645943 -3.7946129 2.2017982 - H 9.3570795 -2.8181062 2.2598798 - H 9.5882120 -4.0738626 1.2418698 - O 5.5241017 2.9127693 4.4972377 - H 6.4331656 2.7868502 4.1000624 - H 5.4150825 2.3012078 5.2808881 - O 14.5776234 -4.3078232 1.4952512 - H 15.3528423 -4.2351527 2.1227508 - H 13.7392359 -4.0372791 1.9684451 - O 7.6997309 4.7511206 -4.6136398 - H 6.8189001 4.5051541 -4.2091174 - H 7.8760734 4.1692009 -5.4075379 - O 12.7691345 -2.7699120 -3.3320818 - H 13.5477638 -3.2463622 -3.7404099 - H 12.0434933 -3.4280844 -3.1314447 - O 13.7848978 2.9788985 0.8106084 - H 14.2196217 2.0786192 0.8332528 - H 14.3757992 3.6459136 1.2643998 - O 4.5117450 -4.7073016 -4.4187951 - H 4.3159986 -4.9908967 -3.4800417 - H 4.6956153 -5.5146761 -4.9794540 - O 9.3114519 0.4399378 -4.8924699 - H 10.1668568 0.4281786 -4.3746424 - H 9.3852644 -0.1817439 -5.6722546 - O 10.4377747 4.4439344 4.1132898 - H 10.7110186 3.5791492 3.6919999 - H 10.0274038 5.0371451 3.4206879 - O 12.2092972 0.5949942 3.7191322 - H 12.0213270 -0.1300955 3.0566273 - H 11.8360596 0.3372025 4.6103325 - O 9.6027269 -2.8701954 -4.2777767 - H 9.1736412 -3.7660389 -4.3933220 - H 9.8664074 -2.5090251 -5.1722202 - O 4.2017593 0.2374333 0.7382495 - H 3.5012188 -0.3927068 1.0731629 - H 5.1027184 -0.0753395 1.0389931 - O 6.9407606 -3.3997424 2.9602532 - H 7.8927670 -3.7055576 2.9729347 - H 6.6557341 -3.1585443 3.8879302 - O 7.8347015 2.5365939 3.5564666 - H 8.2893505 1.8383847 4.1094580 - H 8.0429525 2.3844121 2.5903025 - O 11.1863594 4.5611110 -2.7946639 - H 10.6251230 3.7807238 -2.5189631 - H 10.8703861 4.9028096 -3.6797647 - O 9.6808100 2.1366735 1.0617703 - H 10.4743671 2.3597240 1.6279130 - H 9.8577757 1.2911261 0.5580508 - O 5.1704950 -0.0537037 -5.5818472 - H 5.4855833 0.1935600 -4.6655612 - H 4.2114816 0.2094709 -5.6868849 - O 6.3588710 -0.9711588 2.0847447 - H 6.5783596 -1.9345045 2.2389865 - H 5.9169908 -0.5953859 2.8993227 - O 12.6443748 1.1336914 -1.3050275 - H 13.1764126 0.6532306 -0.6078227 - H 12.9696074 2.0762029 -1.3818203 - O 5.7784362 1.3096608 -3.1384490 - H 5.0428190 1.4309431 -2.4719965 - H 6.6471148 1.1893522 -2.6579030 - O 9.0890722 2.8643389 -2.4591238 - H 8.8168774 1.9090906 -2.5749307 - H 8.5016670 3.4485724 -3.0191481 - O 13.8238163 3.9195695 -1.8904058 - H 12.8882151 4.2386012 -2.0416343 - H 14.0013447 3.8609974 -0.9080343 - O 9.5816908 -2.5543928 -1.6657813 - H 9.5233870 -3.3898771 -1.1193681 - H 9.8018026 -2.7898705 -2.6124077 - O 0.5452667 9.5389576 -0.1309573 - H 1.0216732 10.2153111 -0.6927247 - H 0.3297549 8.7361546 -0.6868913 - O 3.3386919 7.2455568 -0.6746731 - H 4.2550735 6.9468298 -0.4082008 - H 3.2934303 7.3350677 -1.6696303 - O 2.2071524 8.2292528 1.8380059 - H 2.4165771 7.9087691 0.9141922 - H 2.1490760 7.4462523 2.4573100 - O 1.9597735 12.7566204 2.6789658 - H 2.5586348 13.0046158 1.9174778 - H 2.2371807 11.8686085 3.0456822 - O -0.1841888 14.3973503 -0.2758712 - H -0.6129253 14.0023518 -1.0883744 - H 0.0434898 13.6677275 0.3689646 - O -1.6441346 9.9713545 -2.4611344 - H -1.2739372 9.2373753 -1.8917230 - H -1.2048746 9.9503202 -3.3592486 - O 1.7445489 9.8950558 -3.5273366 - H 2.0130303 8.9438820 -3.3750668 - H 2.1461165 10.4726381 -2.8166027 - O 2.8142173 6.0321817 3.5118492 - H 3.5137391 5.8798885 4.2100444 - H 2.0259912 5.4450130 3.6960592 - O -0.6570415 9.1610527 2.4343464 - H -1.5930719 9.5118198 2.4058805 - H -0.2616168 9.1914234 1.5163500 - O -0.3004059 6.0703869 2.2017982 - H -0.5079198 7.0468936 2.2598798 - H -0.2767875 5.7911372 1.2418698 - O -4.3408980 12.7777691 4.4972377 - H -3.4318342 12.6518497 4.1000624 - H -4.4499173 12.1662073 5.2808881 - O 4.7126236 5.5571766 1.4952512 - H 5.4878426 5.6298470 2.1227508 - H 3.8742359 5.8277206 1.9684451 - O -2.1652689 14.6161203 -4.6136398 - H -3.0460997 14.3701534 -4.2091174 - H -1.9889263 14.0342007 -5.4075379 - O 2.9041348 7.0950880 -3.3320818 - H 3.6827643 6.6186376 -3.7404099 - H 2.1784940 6.4369154 -3.1314447 - O 3.9198978 12.8438988 0.8106084 - H 4.3546219 11.9436188 0.8332528 - H 4.5107994 13.5109138 1.2643998 - O -5.3532548 5.1576982 -4.4187951 - H -5.5490012 4.8741031 -3.4800417 - H -5.1693845 4.3503237 -4.9794540 - O -0.5535475 10.3049374 -4.8924699 - H 0.3018571 10.2931786 -4.3746424 - H -0.4797358 9.6832561 -5.6722546 - O 0.5727751 14.3089342 4.1132898 - H 0.8460187 13.4441490 3.6919999 - H 0.1624043 14.9021454 3.4206879 - O 2.3442979 10.4599943 3.7191322 - H 2.1563275 9.7349043 3.0566273 - H 1.9710603 10.2022018 4.6103325 - O -0.2622731 6.9948044 -4.2777767 - H -0.6913587 6.0989609 -4.3933220 - H 0.0014073 7.3559747 -5.1722202 - O -5.6632404 10.1024332 0.7382495 - H -6.3637810 9.4722929 1.0731629 - H -4.7622814 9.7896605 1.0389931 - O -2.9242394 6.4652576 2.9602532 - H -1.9722326 6.1594419 2.9729347 - H -3.2092657 6.7064552 3.8879302 - O -2.0302980 12.4015942 3.5564666 - H -1.5756495 11.7033844 4.1094580 - H -1.8220474 12.2494116 2.5903025 - O 1.3213593 14.4261112 -2.7946639 - H 0.7601234 13.6457233 -2.5189631 - H 1.0053859 14.7678089 -3.6797647 - O -0.1841894 12.0016727 1.0617703 - H 0.6093670 12.2247238 1.6279130 - H -0.0072237 11.1561260 0.5580508 - O -4.6945047 9.8112965 -5.5818472 - H -4.3794165 10.0585594 -4.6655612 - H -5.6535182 10.0744705 -5.6868849 - O -3.5061288 8.8938408 2.0847447 - H -3.2866402 7.9304953 2.2389865 - H -3.9480090 9.2696142 2.8993227 - O 2.7793756 10.9986916 -1.3050275 - H 3.3114128 10.5182304 -0.6078227 - H 3.1046073 11.9412022 -1.3818203 - O -4.0865636 11.1746607 -3.1384490 - H -4.8221807 11.2959433 -2.4719965 - H -3.2178853 11.0543518 -2.6579030 - O -0.7759274 12.7293386 -2.4591238 - H -1.0481224 11.7740908 -2.5749307 - H -1.3633324 13.3135719 -3.0191481 - O 3.9588163 13.7845688 -1.8904058 - H 3.0232153 14.1036015 -2.0416343 - H 4.1363449 13.7259970 -0.9080343 - O -0.2833094 7.3106070 -1.6657813 - H -0.3416132 6.4751225 -1.1193681 - H -0.0631971 7.0751295 -2.6124077 - O 0.5452667 -0.3260423 9.7340422 - H 1.0216732 0.3503118 9.1722755 - H 0.3297549 -1.1288455 9.1781082 - O 3.3386919 -2.6194429 9.1903267 - H 4.2550735 -2.9181702 9.4567986 - H 3.2934303 -2.5299318 8.1953697 - O 2.2071524 -1.6357466 11.7030058 - H 2.4165771 -1.9562308 10.7791920 - H 2.1490760 -2.4187474 12.3223095 - O 1.9597735 2.8916209 12.5439653 - H 2.5586348 3.1396165 11.7824774 - H 2.2371807 2.0036089 12.9106817 - O -0.1841888 4.5323505 9.5891285 - H -0.6129253 4.1373515 8.7766256 - H 0.0434898 3.8027275 10.2339640 - O -1.6441346 0.1063547 7.4038653 - H -1.2739372 -0.6276242 7.9732766 - H -1.2048746 0.0853202 6.5057511 - O 1.7445489 0.0300564 6.3376632 - H 2.0130303 -0.9211178 6.4899330 - H 2.1461165 0.6076388 7.0483971 - O 2.8142173 -3.8328180 13.3768492 - H 3.5137391 -3.9851115 14.0750446 - H 2.0259912 -4.4199867 13.5610590 - O -0.6570415 -0.7039469 12.2993460 - H -1.5930719 -0.3531801 12.2708797 - H -0.2616168 -0.6735763 11.3813496 - O -0.3004059 -3.7946129 12.0667982 - H -0.5079198 -2.8181062 12.1248798 - H -0.2767875 -4.0738626 11.1068697 - O -4.3408980 2.9127693 14.3622379 - H -3.4318342 2.7868502 13.9650621 - H -4.4499173 2.3012078 15.1458874 - O 4.7126236 -4.3078232 11.3602505 - H 5.4878426 -4.2351527 11.9877510 - H 3.8742359 -4.0372791 11.8334446 - O -2.1652689 4.7511206 5.2513599 - H -3.0460997 4.5051541 5.6558824 - H -1.9889263 4.1692009 4.4574618 - O 2.9041348 -2.7699120 6.5329180 - H 3.6827643 -3.2463622 6.1245899 - H 2.1784940 -3.4280844 6.7335548 - O 3.9198978 2.9788985 10.6756077 - H 4.3546219 2.0786192 10.6982527 - H 4.5107994 3.6459136 11.1293993 - O -5.3532548 -4.7073016 5.4462047 - H -5.5490012 -4.9908967 6.3849583 - H -5.1693845 -5.5146761 4.8855457 - O -0.5535475 0.4399378 4.9725299 - H 0.3018571 0.4281786 5.4903574 - H -0.4797358 -0.1817439 4.1927452 - O 0.5727751 4.4439344 13.9782896 - H 0.8460187 3.5791492 13.5569992 - H 0.1624043 5.0371451 13.2856874 - O 2.3442979 0.5949942 13.5841322 - H 2.1563275 -0.1300955 12.9216270 - H 1.9710603 0.3372025 14.4753323 - O -0.2622731 -2.8701954 5.5872231 - H -0.6913587 -3.7660389 5.4716778 - H 0.0014073 -2.5090251 4.6927795 - O -5.6632404 0.2374333 10.6032495 - H -6.3637810 -0.3927068 10.9381628 - H -4.7622814 -0.0753395 10.9039927 - O -2.9242394 -3.3997424 12.8252525 - H -1.9722326 -3.7055576 12.8379345 - H -3.2092657 -3.1585443 13.7529297 - O -2.0302980 2.5365939 13.4214668 - H -1.5756495 1.8383847 13.9744577 - H -1.8220474 2.3844121 12.4553022 - O 1.3213593 4.5611110 7.0703359 - H 0.7601234 3.7807238 7.3460369 - H 1.0053859 4.9028096 6.1852350 - O -0.1841894 2.1366735 10.9267702 - H 0.6093670 2.3597240 11.4929123 - H -0.0072237 1.2911261 10.4230509 - O -4.6945047 -0.0537037 4.2831526 - H -4.3794165 0.1935600 5.1994386 - H -5.6535182 0.2094709 4.1781149 - O -3.5061288 -0.9711588 11.9497442 - H -3.2866402 -1.9345045 12.1039867 - H -3.9480090 -0.5953859 12.7643223 - O 2.7793756 1.1336914 8.5599728 - H 3.3114128 0.6532306 9.2571774 - H 3.1046073 2.0762029 8.4831791 - O -4.0865636 1.3096608 6.7265511 - H -4.8221807 1.4309431 7.3930035 - H -3.2178853 1.1893522 7.2070971 - O -0.7759274 2.8643389 7.4058762 - H -1.0481224 1.9090906 7.2900691 - H -1.3633324 3.4485724 6.8458519 - O 3.9588163 3.9195695 7.9745941 - H 3.0232153 4.2386012 7.8233652 - H 4.1363449 3.8609974 8.9569654 - O -0.2833094 -2.5543928 8.1992188 - H -0.3416132 -3.3898771 8.7456322 - H -0.0631971 -2.7898705 7.2525921 - O 10.4102669 9.5389576 -0.1309573 - H 10.8866730 10.2153111 -0.6927247 - H 10.1947546 8.7361546 -0.6868913 - O 13.2036915 7.2455568 -0.6746731 - H 14.1200733 6.9468298 -0.4082008 - H 13.1584301 7.3350677 -1.6696303 - O 12.0721521 8.2292528 1.8380059 - H 12.2815771 7.9087691 0.9141922 - H 12.0140762 7.4462523 2.4573100 - O 11.8247738 12.7566204 2.6789658 - H 12.4236345 13.0046158 1.9174778 - H 12.1021805 11.8686085 3.0456822 - O 9.6808109 14.3973503 -0.2758712 - H 9.2520742 14.0023518 -1.0883744 - H 9.9084892 13.6677275 0.3689646 - O 8.2208652 9.9713545 -2.4611344 - H 8.5910625 9.2373753 -1.8917230 - H 8.6601248 9.9503202 -3.3592486 - O 11.6095486 9.8950558 -3.5273366 - H 11.8780298 8.9438820 -3.3750668 - H 12.0111160 10.4726381 -2.8166027 - O 12.6792173 6.0321817 3.5118492 - H 13.3787384 5.8798885 4.2100444 - H 11.8909912 5.4450130 3.6960592 - O 9.2079582 9.1610527 2.4343464 - H 8.2719278 9.5118198 2.4058805 - H 9.6033831 9.1914234 1.5163500 - O 9.5645943 6.0703869 2.2017982 - H 9.3570795 7.0468936 2.2598798 - H 9.5882120 5.7911372 1.2418698 - O 5.5241017 12.7777691 4.4972377 - H 6.4331656 12.6518497 4.1000624 - H 5.4150825 12.1662073 5.2808881 - O 14.5776234 5.5571766 1.4952512 - H 15.3528423 5.6298470 2.1227508 - H 13.7392359 5.8277206 1.9684451 - O 7.6997309 14.6161203 -4.6136398 - H 6.8189001 14.3701534 -4.2091174 - H 7.8760734 14.0342007 -5.4075379 - O 12.7691345 7.0950880 -3.3320818 - H 13.5477638 6.6186376 -3.7404099 - H 12.0434933 6.4369154 -3.1314447 - O 13.7848978 12.8438988 0.8106084 - H 14.2196217 11.9436188 0.8332528 - H 14.3757992 13.5109138 1.2643998 - O 4.5117450 5.1576982 -4.4187951 - H 4.3159986 4.8741031 -3.4800417 - H 4.6956153 4.3503237 -4.9794540 - O 9.3114519 10.3049374 -4.8924699 - H 10.1668568 10.2931786 -4.3746424 - H 9.3852644 9.6832561 -5.6722546 - O 10.4377747 14.3089342 4.1132898 - H 10.7110186 13.4441490 3.6919999 - H 10.0274038 14.9021454 3.4206879 - O 12.2092972 10.4599943 3.7191322 - H 12.0213270 9.7349043 3.0566273 - H 11.8360596 10.2022018 4.6103325 - O 9.6027269 6.9948044 -4.2777767 - H 9.1736412 6.0989609 -4.3933220 - H 9.8664074 7.3559747 -5.1722202 - O 4.2017593 10.1024332 0.7382495 - H 3.5012188 9.4722929 1.0731629 - H 5.1027184 9.7896605 1.0389931 - O 6.9407606 6.4652576 2.9602532 - H 7.8927670 6.1594419 2.9729347 - H 6.6557341 6.7064552 3.8879302 - O 7.8347015 12.4015942 3.5564666 - H 8.2893505 11.7033844 4.1094580 - H 8.0429525 12.2494116 2.5903025 - O 11.1863594 14.4261112 -2.7946639 - H 10.6251230 13.6457233 -2.5189631 - H 10.8703861 14.7678089 -3.6797647 - O 9.6808100 12.0016727 1.0617703 - H 10.4743671 12.2247238 1.6279130 - H 9.8577757 11.1561260 0.5580508 - O 5.1704950 9.8112965 -5.5818472 - H 5.4855833 10.0585594 -4.6655612 - H 4.2114816 10.0744705 -5.6868849 - O 6.3588710 8.8938408 2.0847447 - H 6.5783596 7.9304953 2.2389865 - H 5.9169908 9.2696142 2.8993227 - O 12.6443748 10.9986916 -1.3050275 - H 13.1764126 10.5182304 -0.6078227 - H 12.9696074 11.9412022 -1.3818203 - O 5.7784362 11.1746607 -3.1384490 - H 5.0428190 11.2959433 -2.4719965 - H 6.6471148 11.0543518 -2.6579030 - O 9.0890722 12.7293386 -2.4591238 - H 8.8168774 11.7740908 -2.5749307 - H 8.5016670 13.3135719 -3.0191481 - O 13.8238163 13.7845688 -1.8904058 - H 12.8882151 14.1036015 -2.0416343 - H 14.0013447 13.7259970 -0.9080343 - O 9.5816908 7.3106070 -1.6657813 - H 9.5233870 6.4751225 -1.1193681 - H 9.8018026 7.0751295 -2.6124077 - O 0.5452667 9.5389576 9.7340422 - H 1.0216732 10.2153111 9.1722755 - H 0.3297549 8.7361546 9.1781082 - O 3.3386919 7.2455568 9.1903267 - H 4.2550735 6.9468298 9.4567986 - H 3.2934303 7.3350677 8.1953697 - O 2.2071524 8.2292528 11.7030058 - H 2.4165771 7.9087691 10.7791920 - H 2.1490760 7.4462523 12.3223095 - O 1.9597735 12.7566204 12.5439653 - H 2.5586348 13.0046158 11.7824774 - H 2.2371807 11.8686085 12.9106817 - O -0.1841888 14.3973503 9.5891285 - H -0.6129253 14.0023518 8.7766256 - H 0.0434898 13.6677275 10.2339640 - O -1.6441346 9.9713545 7.4038653 - H -1.2739372 9.2373753 7.9732766 - H -1.2048746 9.9503202 6.5057511 - O 1.7445489 9.8950558 6.3376632 - H 2.0130303 8.9438820 6.4899330 - H 2.1461165 10.4726381 7.0483971 - O 2.8142173 6.0321817 13.3768492 - H 3.5137391 5.8798885 14.0750446 - H 2.0259912 5.4450130 13.5610590 - O -0.6570415 9.1610527 12.2993460 - H -1.5930719 9.5118198 12.2708797 - H -0.2616168 9.1914234 11.3813496 - O -0.3004059 6.0703869 12.0667982 - H -0.5079198 7.0468936 12.1248798 - H -0.2767875 5.7911372 11.1068697 - O -4.3408980 12.7777691 14.3622379 - H -3.4318342 12.6518497 13.9650621 - H -4.4499173 12.1662073 15.1458874 - O 4.7126236 5.5571766 11.3602505 - H 5.4878426 5.6298470 11.9877510 - H 3.8742359 5.8277206 11.8334446 - O -2.1652689 14.6161203 5.2513599 - H -3.0460997 14.3701534 5.6558824 - H -1.9889263 14.0342007 4.4574618 - O 2.9041348 7.0950880 6.5329180 - H 3.6827643 6.6186376 6.1245899 - H 2.1784940 6.4369154 6.7335548 - O 3.9198978 12.8438988 10.6756077 - H 4.3546219 11.9436188 10.6982527 - H 4.5107994 13.5109138 11.1293993 - O -5.3532548 5.1576982 5.4462047 - H -5.5490012 4.8741031 6.3849583 - H -5.1693845 4.3503237 4.8855457 - O -0.5535475 10.3049374 4.9725299 - H 0.3018571 10.2931786 5.4903574 - H -0.4797358 9.6832561 4.1927452 - O 0.5727751 14.3089342 13.9782896 - H 0.8460187 13.4441490 13.5569992 - H 0.1624043 14.9021454 13.2856874 - O 2.3442979 10.4599943 13.5841322 - H 2.1563275 9.7349043 12.9216270 - H 1.9710603 10.2022018 14.4753323 - O -0.2622731 6.9948044 5.5872231 - H -0.6913587 6.0989609 5.4716778 - H 0.0014073 7.3559747 4.6927795 - O -5.6632404 10.1024332 10.6032495 - H -6.3637810 9.4722929 10.9381628 - H -4.7622814 9.7896605 10.9039927 - O -2.9242394 6.4652576 12.8252525 - H -1.9722326 6.1594419 12.8379345 - H -3.2092657 6.7064552 13.7529297 - O -2.0302980 12.4015942 13.4214668 - H -1.5756495 11.7033844 13.9744577 - H -1.8220474 12.2494116 12.4553022 - O 1.3213593 14.4261112 7.0703359 - H 0.7601234 13.6457233 7.3460369 - H 1.0053859 14.7678089 6.1852350 - O -0.1841894 12.0016727 10.9267702 - H 0.6093670 12.2247238 11.4929123 - H -0.0072237 11.1561260 10.4230509 - O -4.6945047 9.8112965 4.2831526 - H -4.3794165 10.0585594 5.1994386 - H -5.6535182 10.0744705 4.1781149 - O -3.5061288 8.8938408 11.9497442 - H -3.2866402 7.9304953 12.1039867 - H -3.9480090 9.2696142 12.7643223 - O 2.7793756 10.9986916 8.5599728 - H 3.3114128 10.5182304 9.2571774 - H 3.1046073 11.9412022 8.4831791 - O -4.0865636 11.1746607 6.7265511 - H -4.8221807 11.2959433 7.3930035 - H -3.2178853 11.0543518 7.2070971 - O -0.7759274 12.7293386 7.4058762 - H -1.0481224 11.7740908 7.2900691 - H -1.3633324 13.3135719 6.8458519 - O 3.9588163 13.7845688 7.9745941 - H 3.0232153 14.1036015 7.8233652 - H 4.1363449 13.7259970 8.9569654 - O -0.2833094 7.3106070 8.1992188 - H -0.3416132 6.4751225 8.7456322 - H -0.0631971 7.0751295 7.2525921 - O 10.4102669 -0.3260423 9.7340422 - H 10.8866730 0.3503118 9.1722755 - H 10.1947546 -1.1288455 9.1781082 - O 13.2036915 -2.6194429 9.1903267 - H 14.1200733 -2.9181702 9.4567986 - H 13.1584301 -2.5299318 8.1953697 - O 12.0721521 -1.6357466 11.7030058 - H 12.2815771 -1.9562308 10.7791920 - H 12.0140762 -2.4187474 12.3223095 - O 11.8247738 2.8916209 12.5439653 - H 12.4236345 3.1396165 11.7824774 - H 12.1021805 2.0036089 12.9106817 - O 9.6808109 4.5323505 9.5891285 - H 9.2520742 4.1373515 8.7766256 - H 9.9084892 3.8027275 10.2339640 - O 8.2208652 0.1063547 7.4038653 - H 8.5910625 -0.6276242 7.9732766 - H 8.6601248 0.0853202 6.5057511 - O 11.6095486 0.0300564 6.3376632 - H 11.8780298 -0.9211178 6.4899330 - H 12.0111160 0.6076388 7.0483971 - O 12.6792173 -3.8328180 13.3768492 - H 13.3787384 -3.9851115 14.0750446 - H 11.8909912 -4.4199867 13.5610590 - O 9.2079582 -0.7039469 12.2993460 - H 8.2719278 -0.3531801 12.2708797 - H 9.6033831 -0.6735763 11.3813496 - O 9.5645943 -3.7946129 12.0667982 - H 9.3570795 -2.8181062 12.1248798 - H 9.5882120 -4.0738626 11.1068697 - O 5.5241017 2.9127693 14.3622379 - H 6.4331656 2.7868502 13.9650621 - H 5.4150825 2.3012078 15.1458874 - O 14.5776234 -4.3078232 11.3602505 - H 15.3528423 -4.2351527 11.9877510 - H 13.7392359 -4.0372791 11.8334446 - O 7.6997309 4.7511206 5.2513599 - H 6.8189001 4.5051541 5.6558824 - H 7.8760734 4.1692009 4.4574618 - O 12.7691345 -2.7699120 6.5329180 - H 13.5477638 -3.2463622 6.1245899 - H 12.0434933 -3.4280844 6.7335548 - O 13.7848978 2.9788985 10.6756077 - H 14.2196217 2.0786192 10.6982527 - H 14.3757992 3.6459136 11.1293993 - O 4.5117450 -4.7073016 5.4462047 - H 4.3159986 -4.9908967 6.3849583 - H 4.6956153 -5.5146761 4.8855457 - O 9.3114519 0.4399378 4.9725299 - H 10.1668568 0.4281786 5.4903574 - H 9.3852644 -0.1817439 4.1927452 - O 10.4377747 4.4439344 13.9782896 - H 10.7110186 3.5791492 13.5569992 - H 10.0274038 5.0371451 13.2856874 - O 12.2092972 0.5949942 13.5841322 - H 12.0213270 -0.1300955 12.9216270 - H 11.8360596 0.3372025 14.4753323 - O 9.6027269 -2.8701954 5.5872231 - H 9.1736412 -3.7660389 5.4716778 - H 9.8664074 -2.5090251 4.6927795 - O 4.2017593 0.2374333 10.6032495 - H 3.5012188 -0.3927068 10.9381628 - H 5.1027184 -0.0753395 10.9039927 - O 6.9407606 -3.3997424 12.8252525 - H 7.8927670 -3.7055576 12.8379345 - H 6.6557341 -3.1585443 13.7529297 - O 7.8347015 2.5365939 13.4214668 - H 8.2893505 1.8383847 13.9744577 - H 8.0429525 2.3844121 12.4553022 - O 11.1863594 4.5611110 7.0703359 - H 10.6251230 3.7807238 7.3460369 - H 10.8703861 4.9028096 6.1852350 - O 9.6808100 2.1366735 10.9267702 - H 10.4743671 2.3597240 11.4929123 - H 9.8577757 1.2911261 10.4230509 - O 5.1704950 -0.0537037 4.2831526 - H 5.4855833 0.1935600 5.1994386 - H 4.2114816 0.2094709 4.1781149 - O 6.3588710 -0.9711588 11.9497442 - H 6.5783596 -1.9345045 12.1039867 - H 5.9169908 -0.5953859 12.7643223 - O 12.6443748 1.1336914 8.5599728 - H 13.1764126 0.6532306 9.2571774 - H 12.9696074 2.0762029 8.4831791 - O 5.7784362 1.3096608 6.7265511 - H 5.0428190 1.4309431 7.3930035 - H 6.6471148 1.1893522 7.2070971 - O 9.0890722 2.8643389 7.4058762 - H 8.8168774 1.9090906 7.2900691 - H 8.5016670 3.4485724 6.8458519 - O 13.8238163 3.9195695 7.9745941 - H 12.8882151 4.2386012 7.8233652 - H 14.0013447 3.8609974 8.9569654 - O 9.5816908 -2.5543928 8.1992188 - H 9.5233870 -3.3898771 8.7456322 - H 9.8018026 -2.7898705 7.2525921 - O 10.4102669 9.5389576 9.7340422 - H 10.8866730 10.2153111 9.1722755 - H 10.1947546 8.7361546 9.1781082 - O 13.2036915 7.2455568 9.1903267 - H 14.1200733 6.9468298 9.4567986 - H 13.1584301 7.3350677 8.1953697 - O 12.0721521 8.2292528 11.7030058 - H 12.2815771 7.9087691 10.7791920 - H 12.0140762 7.4462523 12.3223095 - O 11.8247738 12.7566204 12.5439653 - H 12.4236345 13.0046158 11.7824774 - H 12.1021805 11.8686085 12.9106817 - O 9.6808109 14.3973503 9.5891285 - H 9.2520742 14.0023518 8.7766256 - H 9.9084892 13.6677275 10.2339640 - O 8.2208652 9.9713545 7.4038653 - H 8.5910625 9.2373753 7.9732766 - H 8.6601248 9.9503202 6.5057511 - O 11.6095486 9.8950558 6.3376632 - H 11.8780298 8.9438820 6.4899330 - H 12.0111160 10.4726381 7.0483971 - O 12.6792173 6.0321817 13.3768492 - H 13.3787384 5.8798885 14.0750446 - H 11.8909912 5.4450130 13.5610590 - O 9.2079582 9.1610527 12.2993460 - H 8.2719278 9.5118198 12.2708797 - H 9.6033831 9.1914234 11.3813496 - O 9.5645943 6.0703869 12.0667982 - H 9.3570795 7.0468936 12.1248798 - H 9.5882120 5.7911372 11.1068697 - O 5.5241017 12.7777691 14.3622379 - H 6.4331656 12.6518497 13.9650621 - H 5.4150825 12.1662073 15.1458874 - O 14.5776234 5.5571766 11.3602505 - H 15.3528423 5.6298470 11.9877510 - H 13.7392359 5.8277206 11.8334446 - O 7.6997309 14.6161203 5.2513599 - H 6.8189001 14.3701534 5.6558824 - H 7.8760734 14.0342007 4.4574618 - O 12.7691345 7.0950880 6.5329180 - H 13.5477638 6.6186376 6.1245899 - H 12.0434933 6.4369154 6.7335548 - O 13.7848978 12.8438988 10.6756077 - H 14.2196217 11.9436188 10.6982527 - H 14.3757992 13.5109138 11.1293993 - O 9.3114519 10.3049374 4.9725299 - H 10.1668568 10.2931786 5.4903574 - H 9.3852644 9.6832561 4.1927452 - O 10.4377747 14.3089342 13.9782896 - H 10.7110186 13.4441490 13.5569992 - H 10.0274038 14.9021454 13.2856874 - O 12.2092972 10.4599943 13.5841322 - H 12.0213270 9.7349043 12.9216270 - H 11.8360596 10.2022018 14.4753323 - O 9.6027269 6.9948044 5.5872231 - H 9.1736412 6.0989609 5.4716778 - H 9.8664074 7.3559747 4.6927795 - O 4.2017593 10.1024332 10.6032495 - H 3.5012188 9.4722929 10.9381628 - H 5.1027184 9.7896605 10.9039927 - O 6.9407606 6.4652576 12.8252525 - H 7.8927670 6.1594419 12.8379345 - H 6.6557341 6.7064552 13.7529297 - O 7.8347015 12.4015942 13.4214668 - H 8.2893505 11.7033844 13.9744577 - H 8.0429525 12.2494116 12.4553022 - O 11.1863594 14.4261112 7.0703359 - H 10.6251230 13.6457233 7.3460369 - H 10.8703861 14.7678089 6.1852350 - O 9.6808100 12.0016727 10.9267702 - H 10.4743671 12.2247238 11.4929123 - H 9.8577757 11.1561260 10.4230509 - O 5.1704950 9.8112965 4.2831526 - H 5.4855833 10.0585594 5.1994386 - H 4.2114816 10.0744705 4.1781149 - O 6.3588710 8.8938408 11.9497442 - H 6.5783596 7.9304953 12.1039867 - H 5.9169908 9.2696142 12.7643223 - O 12.6443748 10.9986916 8.5599728 - H 13.1764126 10.5182304 9.2571774 - H 12.9696074 11.9412022 8.4831791 - O 5.7784362 11.1746607 6.7265511 - H 5.0428190 11.2959433 7.3930035 - H 6.6471148 11.0543518 7.2070971 - O 9.0890722 12.7293386 7.4058762 - H 8.8168774 11.7740908 7.2900691 - H 8.5016670 13.3135719 6.8458519 - O 13.8238163 13.7845688 7.9745941 - H 12.8882151 14.1036015 7.8233652 - H 14.0013447 13.7259970 8.9569654 - F2 4.6117450 5.3576982 5.5462047 - F3 9.4316908 7.1106070 8.0992188 - &END COORD &END SUBSYS - &END FORCE_EVAL - &FORCE_EVAL - METHOD FIST - &MM - &FORCEFIELD - &BEND - ATOMS H O H - K 0. - THETA0 1.8 - &END BEND - &BOND - ATOMS O H - K 0. - R0 1.8 - &END BOND - &CHARGE - ATOM O - CHARGE -0.8476 - &END CHARGE - &CHARGE - ATOM H - CHARGE 0.4238 - &END CHARGE - &CHARGE - ATOM F2 - CHARGE 2.0000 - &END CHARGE - &CHARGE - ATOM F3 - CHARGE 3.0000 - &END CHARGE - &NONBONDED - &LENNARD-JONES - atoms O O - EPSILON 78.198 - SIGMA 3.166 - RCUT 11.4 - &END LENNARD-JONES - &LENNARD-JONES - atoms O H - EPSILON 0.0 - SIGMA 3.6705 - RCUT 11.4 - &END LENNARD-JONES - &LENNARD-JONES - atoms H H - EPSILON 0.0 - SIGMA 3.30523 - RCUT 11.4 - &END LENNARD-JONES - &LENNARD-JONES - atoms F3 O - EPSILON 35.651 - SIGMA 2.6366 - RCUT 11.4 - &END LENNARD-JONES - &LENNARD-JONES - atoms F3 F3 - EPSILON 16.254 - SIGMA 2.2 - RCUT 11.4 - &END LENNARD-JONES - &LENNARD-JONES - atoms F2 F3 - EPSILON 16.254 - SIGMA 2.2 - RCUT 11.4 - &END LENNARD-JONES - &LENNARD-JONES - atoms F3 H - EPSILON 0.0 - SIGMA 3.30523 - RCUT 11.4 - &END LENNARD-JONES - &LENNARD-JONES - atoms F2 O - EPSILON 35.651 - SIGMA 2.6366 - RCUT 11.4 - &END LENNARD-JONES - &LENNARD-JONES - atoms F2 F2 - EPSILON 16.254 - SIGMA 2.2 - RCUT 11.4 - &END LENNARD-JONES - &LENNARD-JONES - atoms F2 H - EPSILON 0.0 - SIGMA 3.30523 - RCUT 11.4 - &END LENNARD-JONES - &END NONBONDED - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA .5 - GMAX 24 - O_SPLINE 6 - &END EWALD - &END POISSON - &END MM - &SUBSYS - &TOPOLOGY - CONNECTIVITY UPSF - CONN_FILE_NAME ../sample_psf/topo.psf - &END TOPOLOGY - &KIND F3 - ELEMENT FE - &END - &KIND F2 - ELEMENT FE - &END - &CELL - ABC 19.7299995 19.7299995 19.7299995 - &END CELL - &COORD - O 0.5452667 -0.3260423 -0.1309573 - H 1.0216732 0.3503118 -0.6927247 - H 0.3297549 -1.1288455 -0.6868913 - O 3.3386919 -2.6194429 -0.6746731 - H 4.2550735 -2.9181702 -0.4082008 - H 3.2934303 -2.5299318 -1.6696303 - O 2.2071524 -1.6357466 1.8380059 - H 2.4165771 -1.9562308 0.9141922 - H 2.1490760 -2.4187474 2.4573100 - O 1.9597735 2.8916209 2.6789658 - H 2.5586348 3.1396165 1.9174778 - H 2.2371807 2.0036089 3.0456822 - O -0.1841888 4.5323505 -0.2758712 - H -0.6129253 4.1373515 -1.0883744 - H 0.0434898 3.8027275 0.3689646 - O -1.6441346 0.1063547 -2.4611344 - H -1.2739372 -0.6276242 -1.8917230 - H -1.2048746 0.0853202 -3.3592486 - O 1.7445489 0.0300564 -3.5273366 - H 2.0130303 -0.9211178 -3.3750668 - H 2.1461165 0.6076388 -2.8166027 - O 2.8142173 -3.8328180 3.5118492 - H 3.5137391 -3.9851115 4.2100444 - H 2.0259912 -4.4199867 3.6960592 - O -0.6570415 -0.7039469 2.4343464 - H -1.5930719 -0.3531801 2.4058805 - H -0.2616168 -0.6735763 1.5163500 - O -0.3004059 -3.7946129 2.2017982 - H -0.5079198 -2.8181062 2.2598798 - H -0.2767875 -4.0738626 1.2418698 - O -4.3408980 2.9127693 4.4972377 - H -3.4318342 2.7868502 4.1000624 - H -4.4499173 2.3012078 5.2808881 - O 4.7126236 -4.3078232 1.4952512 - H 5.4878426 -4.2351527 2.1227508 - H 3.8742359 -4.0372791 1.9684451 - O -2.1652689 4.7511206 -4.6136398 - H -3.0460997 4.5051541 -4.2091174 - H -1.9889263 4.1692009 -5.4075379 - O 2.9041348 -2.7699120 -3.3320818 - H 3.6827643 -3.2463622 -3.7404099 - H 2.1784940 -3.4280844 -3.1314447 - O 3.9198978 2.9788985 0.8106084 - H 4.3546219 2.0786192 0.8332528 - H 4.5107994 3.6459136 1.2643998 - O -5.3532548 -4.7073016 -4.4187951 - H -5.5490012 -4.9908967 -3.4800417 - H -5.1693845 -5.5146761 -4.9794540 - O -0.5535475 0.4399378 -4.8924699 - H 0.3018571 0.4281786 -4.3746424 - H -0.4797358 -0.1817439 -5.6722546 - O 0.5727751 4.4439344 4.1132898 - H 0.8460187 3.5791492 3.6919999 - H 0.1624043 5.0371451 3.4206879 - O 2.3442979 0.5949942 3.7191322 - H 2.1563275 -0.1300955 3.0566273 - H 1.9710603 0.3372025 4.6103325 - O -0.2622731 -2.8701954 -4.2777767 - H -0.6913587 -3.7660389 -4.3933220 - H 0.0014073 -2.5090251 -5.1722202 - O -5.6632404 0.2374333 0.7382495 - H -6.3637810 -0.3927068 1.0731629 - H -4.7622814 -0.0753395 1.0389931 - O -2.9242394 -3.3997424 2.9602532 - H -1.9722326 -3.7055576 2.9729347 - H -3.2092657 -3.1585443 3.8879302 - O -2.0302980 2.5365939 3.5564666 - H -1.5756495 1.8383847 4.1094580 - H -1.8220474 2.3844121 2.5903025 - O 1.3213593 4.5611110 -2.7946639 - H 0.7601234 3.7807238 -2.5189631 - H 1.0053859 4.9028096 -3.6797647 - O -0.1841894 2.1366735 1.0617703 - H 0.6093670 2.3597240 1.6279130 - H -0.0072237 1.2911261 0.5580508 - O -4.6945047 -0.0537037 -5.5818472 - H -4.3794165 0.1935600 -4.6655612 - H -5.6535182 0.2094709 -5.6868849 - O -3.5061288 -0.9711588 2.0847447 - H -3.2866402 -1.9345045 2.2389865 - H -3.9480090 -0.5953859 2.8993227 - O 2.7793756 1.1336914 -1.3050275 - H 3.3114128 0.6532306 -0.6078227 - H 3.1046073 2.0762029 -1.3818203 - O -4.0865636 1.3096608 -3.1384490 - H -4.8221807 1.4309431 -2.4719965 - H -3.2178853 1.1893522 -2.6579030 - O -0.7759274 2.8643389 -2.4591238 - H -1.0481224 1.9090906 -2.5749307 - H -1.3633324 3.4485724 -3.0191481 - O 3.9588163 3.9195695 -1.8904058 - H 3.0232153 4.2386012 -2.0416343 - H 4.1363449 3.8609974 -0.9080343 - O -0.2833094 -2.5543928 -1.6657813 - H -0.3416132 -3.3898771 -1.1193681 - H -0.0631971 -2.7898705 -2.6124077 - O 10.4102669 -0.3260423 -0.1309573 - H 10.8866730 0.3503118 -0.6927247 - H 10.1947546 -1.1288455 -0.6868913 - O 13.2036915 -2.6194429 -0.6746731 - H 14.1200733 -2.9181702 -0.4082008 - H 13.1584301 -2.5299318 -1.6696303 - O 12.0721521 -1.6357466 1.8380059 - H 12.2815771 -1.9562308 0.9141922 - H 12.0140762 -2.4187474 2.4573100 - O 11.8247738 2.8916209 2.6789658 - H 12.4236345 3.1396165 1.9174778 - H 12.1021805 2.0036089 3.0456822 - O 9.6808109 4.5323505 -0.2758712 - H 9.2520742 4.1373515 -1.0883744 - H 9.9084892 3.8027275 0.3689646 - O 8.2208652 0.1063547 -2.4611344 - H 8.5910625 -0.6276242 -1.8917230 - H 8.6601248 0.0853202 -3.3592486 - O 11.6095486 0.0300564 -3.5273366 - H 11.8780298 -0.9211178 -3.3750668 - H 12.0111160 0.6076388 -2.8166027 - O 12.6792173 -3.8328180 3.5118492 - H 13.3787384 -3.9851115 4.2100444 - H 11.8909912 -4.4199867 3.6960592 - O 9.2079582 -0.7039469 2.4343464 - H 8.2719278 -0.3531801 2.4058805 - H 9.6033831 -0.6735763 1.5163500 - O 9.5645943 -3.7946129 2.2017982 - H 9.3570795 -2.8181062 2.2598798 - H 9.5882120 -4.0738626 1.2418698 - O 5.5241017 2.9127693 4.4972377 - H 6.4331656 2.7868502 4.1000624 - H 5.4150825 2.3012078 5.2808881 - O 14.5776234 -4.3078232 1.4952512 - H 15.3528423 -4.2351527 2.1227508 - H 13.7392359 -4.0372791 1.9684451 - O 7.6997309 4.7511206 -4.6136398 - H 6.8189001 4.5051541 -4.2091174 - H 7.8760734 4.1692009 -5.4075379 - O 12.7691345 -2.7699120 -3.3320818 - H 13.5477638 -3.2463622 -3.7404099 - H 12.0434933 -3.4280844 -3.1314447 - O 13.7848978 2.9788985 0.8106084 - H 14.2196217 2.0786192 0.8332528 - H 14.3757992 3.6459136 1.2643998 - O 4.5117450 -4.7073016 -4.4187951 - H 4.3159986 -4.9908967 -3.4800417 - H 4.6956153 -5.5146761 -4.9794540 - O 9.3114519 0.4399378 -4.8924699 - H 10.1668568 0.4281786 -4.3746424 - H 9.3852644 -0.1817439 -5.6722546 - O 10.4377747 4.4439344 4.1132898 - H 10.7110186 3.5791492 3.6919999 - H 10.0274038 5.0371451 3.4206879 - O 12.2092972 0.5949942 3.7191322 - H 12.0213270 -0.1300955 3.0566273 - H 11.8360596 0.3372025 4.6103325 - O 9.6027269 -2.8701954 -4.2777767 - H 9.1736412 -3.7660389 -4.3933220 - H 9.8664074 -2.5090251 -5.1722202 - O 4.2017593 0.2374333 0.7382495 - H 3.5012188 -0.3927068 1.0731629 - H 5.1027184 -0.0753395 1.0389931 - O 6.9407606 -3.3997424 2.9602532 - H 7.8927670 -3.7055576 2.9729347 - H 6.6557341 -3.1585443 3.8879302 - O 7.8347015 2.5365939 3.5564666 - H 8.2893505 1.8383847 4.1094580 - H 8.0429525 2.3844121 2.5903025 - O 11.1863594 4.5611110 -2.7946639 - H 10.6251230 3.7807238 -2.5189631 - H 10.8703861 4.9028096 -3.6797647 - O 9.6808100 2.1366735 1.0617703 - H 10.4743671 2.3597240 1.6279130 - H 9.8577757 1.2911261 0.5580508 - O 5.1704950 -0.0537037 -5.5818472 - H 5.4855833 0.1935600 -4.6655612 - H 4.2114816 0.2094709 -5.6868849 - O 6.3588710 -0.9711588 2.0847447 - H 6.5783596 -1.9345045 2.2389865 - H 5.9169908 -0.5953859 2.8993227 - O 12.6443748 1.1336914 -1.3050275 - H 13.1764126 0.6532306 -0.6078227 - H 12.9696074 2.0762029 -1.3818203 - O 5.7784362 1.3096608 -3.1384490 - H 5.0428190 1.4309431 -2.4719965 - H 6.6471148 1.1893522 -2.6579030 - O 9.0890722 2.8643389 -2.4591238 - H 8.8168774 1.9090906 -2.5749307 - H 8.5016670 3.4485724 -3.0191481 - O 13.8238163 3.9195695 -1.8904058 - H 12.8882151 4.2386012 -2.0416343 - H 14.0013447 3.8609974 -0.9080343 - O 9.5816908 -2.5543928 -1.6657813 - H 9.5233870 -3.3898771 -1.1193681 - H 9.8018026 -2.7898705 -2.6124077 - O 0.5452667 9.5389576 -0.1309573 - H 1.0216732 10.2153111 -0.6927247 - H 0.3297549 8.7361546 -0.6868913 - O 3.3386919 7.2455568 -0.6746731 - H 4.2550735 6.9468298 -0.4082008 - H 3.2934303 7.3350677 -1.6696303 - O 2.2071524 8.2292528 1.8380059 - H 2.4165771 7.9087691 0.9141922 - H 2.1490760 7.4462523 2.4573100 - O 1.9597735 12.7566204 2.6789658 - H 2.5586348 13.0046158 1.9174778 - H 2.2371807 11.8686085 3.0456822 - O -0.1841888 14.3973503 -0.2758712 - H -0.6129253 14.0023518 -1.0883744 - H 0.0434898 13.6677275 0.3689646 - O -1.6441346 9.9713545 -2.4611344 - H -1.2739372 9.2373753 -1.8917230 - H -1.2048746 9.9503202 -3.3592486 - O 1.7445489 9.8950558 -3.5273366 - H 2.0130303 8.9438820 -3.3750668 - H 2.1461165 10.4726381 -2.8166027 - O 2.8142173 6.0321817 3.5118492 - H 3.5137391 5.8798885 4.2100444 - H 2.0259912 5.4450130 3.6960592 - O -0.6570415 9.1610527 2.4343464 - H -1.5930719 9.5118198 2.4058805 - H -0.2616168 9.1914234 1.5163500 - O -0.3004059 6.0703869 2.2017982 - H -0.5079198 7.0468936 2.2598798 - H -0.2767875 5.7911372 1.2418698 - O -4.3408980 12.7777691 4.4972377 - H -3.4318342 12.6518497 4.1000624 - H -4.4499173 12.1662073 5.2808881 - O 4.7126236 5.5571766 1.4952512 - H 5.4878426 5.6298470 2.1227508 - H 3.8742359 5.8277206 1.9684451 - O -2.1652689 14.6161203 -4.6136398 - H -3.0460997 14.3701534 -4.2091174 - H -1.9889263 14.0342007 -5.4075379 - O 2.9041348 7.0950880 -3.3320818 - H 3.6827643 6.6186376 -3.7404099 - H 2.1784940 6.4369154 -3.1314447 - O 3.9198978 12.8438988 0.8106084 - H 4.3546219 11.9436188 0.8332528 - H 4.5107994 13.5109138 1.2643998 - O -5.3532548 5.1576982 -4.4187951 - H -5.5490012 4.8741031 -3.4800417 - H -5.1693845 4.3503237 -4.9794540 - O -0.5535475 10.3049374 -4.8924699 - H 0.3018571 10.2931786 -4.3746424 - H -0.4797358 9.6832561 -5.6722546 - O 0.5727751 14.3089342 4.1132898 - H 0.8460187 13.4441490 3.6919999 - H 0.1624043 14.9021454 3.4206879 - O 2.3442979 10.4599943 3.7191322 - H 2.1563275 9.7349043 3.0566273 - H 1.9710603 10.2022018 4.6103325 - O -0.2622731 6.9948044 -4.2777767 - H -0.6913587 6.0989609 -4.3933220 - H 0.0014073 7.3559747 -5.1722202 - O -5.6632404 10.1024332 0.7382495 - H -6.3637810 9.4722929 1.0731629 - H -4.7622814 9.7896605 1.0389931 - O -2.9242394 6.4652576 2.9602532 - H -1.9722326 6.1594419 2.9729347 - H -3.2092657 6.7064552 3.8879302 - O -2.0302980 12.4015942 3.5564666 - H -1.5756495 11.7033844 4.1094580 - H -1.8220474 12.2494116 2.5903025 - O 1.3213593 14.4261112 -2.7946639 - H 0.7601234 13.6457233 -2.5189631 - H 1.0053859 14.7678089 -3.6797647 - O -0.1841894 12.0016727 1.0617703 - H 0.6093670 12.2247238 1.6279130 - H -0.0072237 11.1561260 0.5580508 - O -4.6945047 9.8112965 -5.5818472 - H -4.3794165 10.0585594 -4.6655612 - H -5.6535182 10.0744705 -5.6868849 - O -3.5061288 8.8938408 2.0847447 - H -3.2866402 7.9304953 2.2389865 - H -3.9480090 9.2696142 2.8993227 - O 2.7793756 10.9986916 -1.3050275 - H 3.3114128 10.5182304 -0.6078227 - H 3.1046073 11.9412022 -1.3818203 - O -4.0865636 11.1746607 -3.1384490 - H -4.8221807 11.2959433 -2.4719965 - H -3.2178853 11.0543518 -2.6579030 - O -0.7759274 12.7293386 -2.4591238 - H -1.0481224 11.7740908 -2.5749307 - H -1.3633324 13.3135719 -3.0191481 - O 3.9588163 13.7845688 -1.8904058 - H 3.0232153 14.1036015 -2.0416343 - H 4.1363449 13.7259970 -0.9080343 - O -0.2833094 7.3106070 -1.6657813 - H -0.3416132 6.4751225 -1.1193681 - H -0.0631971 7.0751295 -2.6124077 - O 0.5452667 -0.3260423 9.7340422 - H 1.0216732 0.3503118 9.1722755 - H 0.3297549 -1.1288455 9.1781082 - O 3.3386919 -2.6194429 9.1903267 - H 4.2550735 -2.9181702 9.4567986 - H 3.2934303 -2.5299318 8.1953697 - O 2.2071524 -1.6357466 11.7030058 - H 2.4165771 -1.9562308 10.7791920 - H 2.1490760 -2.4187474 12.3223095 - O 1.9597735 2.8916209 12.5439653 - H 2.5586348 3.1396165 11.7824774 - H 2.2371807 2.0036089 12.9106817 - O -0.1841888 4.5323505 9.5891285 - H -0.6129253 4.1373515 8.7766256 - H 0.0434898 3.8027275 10.2339640 - O -1.6441346 0.1063547 7.4038653 - H -1.2739372 -0.6276242 7.9732766 - H -1.2048746 0.0853202 6.5057511 - O 1.7445489 0.0300564 6.3376632 - H 2.0130303 -0.9211178 6.4899330 - H 2.1461165 0.6076388 7.0483971 - O 2.8142173 -3.8328180 13.3768492 - H 3.5137391 -3.9851115 14.0750446 - H 2.0259912 -4.4199867 13.5610590 - O -0.6570415 -0.7039469 12.2993460 - H -1.5930719 -0.3531801 12.2708797 - H -0.2616168 -0.6735763 11.3813496 - O -0.3004059 -3.7946129 12.0667982 - H -0.5079198 -2.8181062 12.1248798 - H -0.2767875 -4.0738626 11.1068697 - O -4.3408980 2.9127693 14.3622379 - H -3.4318342 2.7868502 13.9650621 - H -4.4499173 2.3012078 15.1458874 - O 4.7126236 -4.3078232 11.3602505 - H 5.4878426 -4.2351527 11.9877510 - H 3.8742359 -4.0372791 11.8334446 - O -2.1652689 4.7511206 5.2513599 - H -3.0460997 4.5051541 5.6558824 - H -1.9889263 4.1692009 4.4574618 - O 2.9041348 -2.7699120 6.5329180 - H 3.6827643 -3.2463622 6.1245899 - H 2.1784940 -3.4280844 6.7335548 - O 3.9198978 2.9788985 10.6756077 - H 4.3546219 2.0786192 10.6982527 - H 4.5107994 3.6459136 11.1293993 - O -5.3532548 -4.7073016 5.4462047 - H -5.5490012 -4.9908967 6.3849583 - H -5.1693845 -5.5146761 4.8855457 - O -0.5535475 0.4399378 4.9725299 - H 0.3018571 0.4281786 5.4903574 - H -0.4797358 -0.1817439 4.1927452 - O 0.5727751 4.4439344 13.9782896 - H 0.8460187 3.5791492 13.5569992 - H 0.1624043 5.0371451 13.2856874 - O 2.3442979 0.5949942 13.5841322 - H 2.1563275 -0.1300955 12.9216270 - H 1.9710603 0.3372025 14.4753323 - O -0.2622731 -2.8701954 5.5872231 - H -0.6913587 -3.7660389 5.4716778 - H 0.0014073 -2.5090251 4.6927795 - O -5.6632404 0.2374333 10.6032495 - H -6.3637810 -0.3927068 10.9381628 - H -4.7622814 -0.0753395 10.9039927 - O -2.9242394 -3.3997424 12.8252525 - H -1.9722326 -3.7055576 12.8379345 - H -3.2092657 -3.1585443 13.7529297 - O -2.0302980 2.5365939 13.4214668 - H -1.5756495 1.8383847 13.9744577 - H -1.8220474 2.3844121 12.4553022 - O 1.3213593 4.5611110 7.0703359 - H 0.7601234 3.7807238 7.3460369 - H 1.0053859 4.9028096 6.1852350 - O -0.1841894 2.1366735 10.9267702 - H 0.6093670 2.3597240 11.4929123 - H -0.0072237 1.2911261 10.4230509 - O -4.6945047 -0.0537037 4.2831526 - H -4.3794165 0.1935600 5.1994386 - H -5.6535182 0.2094709 4.1781149 - O -3.5061288 -0.9711588 11.9497442 - H -3.2866402 -1.9345045 12.1039867 - H -3.9480090 -0.5953859 12.7643223 - O 2.7793756 1.1336914 8.5599728 - H 3.3114128 0.6532306 9.2571774 - H 3.1046073 2.0762029 8.4831791 - O -4.0865636 1.3096608 6.7265511 - H -4.8221807 1.4309431 7.3930035 - H -3.2178853 1.1893522 7.2070971 - O -0.7759274 2.8643389 7.4058762 - H -1.0481224 1.9090906 7.2900691 - H -1.3633324 3.4485724 6.8458519 - O 3.9588163 3.9195695 7.9745941 - H 3.0232153 4.2386012 7.8233652 - H 4.1363449 3.8609974 8.9569654 - O -0.2833094 -2.5543928 8.1992188 - H -0.3416132 -3.3898771 8.7456322 - H -0.0631971 -2.7898705 7.2525921 - O 10.4102669 9.5389576 -0.1309573 - H 10.8866730 10.2153111 -0.6927247 - H 10.1947546 8.7361546 -0.6868913 - O 13.2036915 7.2455568 -0.6746731 - H 14.1200733 6.9468298 -0.4082008 - H 13.1584301 7.3350677 -1.6696303 - O 12.0721521 8.2292528 1.8380059 - H 12.2815771 7.9087691 0.9141922 - H 12.0140762 7.4462523 2.4573100 - O 11.8247738 12.7566204 2.6789658 - H 12.4236345 13.0046158 1.9174778 - H 12.1021805 11.8686085 3.0456822 - O 9.6808109 14.3973503 -0.2758712 - H 9.2520742 14.0023518 -1.0883744 - H 9.9084892 13.6677275 0.3689646 - O 8.2208652 9.9713545 -2.4611344 - H 8.5910625 9.2373753 -1.8917230 - H 8.6601248 9.9503202 -3.3592486 - O 11.6095486 9.8950558 -3.5273366 - H 11.8780298 8.9438820 -3.3750668 - H 12.0111160 10.4726381 -2.8166027 - O 12.6792173 6.0321817 3.5118492 - H 13.3787384 5.8798885 4.2100444 - H 11.8909912 5.4450130 3.6960592 - O 9.2079582 9.1610527 2.4343464 - H 8.2719278 9.5118198 2.4058805 - H 9.6033831 9.1914234 1.5163500 - O 9.5645943 6.0703869 2.2017982 - H 9.3570795 7.0468936 2.2598798 - H 9.5882120 5.7911372 1.2418698 - O 5.5241017 12.7777691 4.4972377 - H 6.4331656 12.6518497 4.1000624 - H 5.4150825 12.1662073 5.2808881 - O 14.5776234 5.5571766 1.4952512 - H 15.3528423 5.6298470 2.1227508 - H 13.7392359 5.8277206 1.9684451 - O 7.6997309 14.6161203 -4.6136398 - H 6.8189001 14.3701534 -4.2091174 - H 7.8760734 14.0342007 -5.4075379 - O 12.7691345 7.0950880 -3.3320818 - H 13.5477638 6.6186376 -3.7404099 - H 12.0434933 6.4369154 -3.1314447 - O 13.7848978 12.8438988 0.8106084 - H 14.2196217 11.9436188 0.8332528 - H 14.3757992 13.5109138 1.2643998 - O 4.5117450 5.1576982 -4.4187951 - H 4.3159986 4.8741031 -3.4800417 - H 4.6956153 4.3503237 -4.9794540 - O 9.3114519 10.3049374 -4.8924699 - H 10.1668568 10.2931786 -4.3746424 - H 9.3852644 9.6832561 -5.6722546 - O 10.4377747 14.3089342 4.1132898 - H 10.7110186 13.4441490 3.6919999 - H 10.0274038 14.9021454 3.4206879 - O 12.2092972 10.4599943 3.7191322 - H 12.0213270 9.7349043 3.0566273 - H 11.8360596 10.2022018 4.6103325 - O 9.6027269 6.9948044 -4.2777767 - H 9.1736412 6.0989609 -4.3933220 - H 9.8664074 7.3559747 -5.1722202 - O 4.2017593 10.1024332 0.7382495 - H 3.5012188 9.4722929 1.0731629 - H 5.1027184 9.7896605 1.0389931 - O 6.9407606 6.4652576 2.9602532 - H 7.8927670 6.1594419 2.9729347 - H 6.6557341 6.7064552 3.8879302 - O 7.8347015 12.4015942 3.5564666 - H 8.2893505 11.7033844 4.1094580 - H 8.0429525 12.2494116 2.5903025 - O 11.1863594 14.4261112 -2.7946639 - H 10.6251230 13.6457233 -2.5189631 - H 10.8703861 14.7678089 -3.6797647 - O 9.6808100 12.0016727 1.0617703 - H 10.4743671 12.2247238 1.6279130 - H 9.8577757 11.1561260 0.5580508 - O 5.1704950 9.8112965 -5.5818472 - H 5.4855833 10.0585594 -4.6655612 - H 4.2114816 10.0744705 -5.6868849 - O 6.3588710 8.8938408 2.0847447 - H 6.5783596 7.9304953 2.2389865 - H 5.9169908 9.2696142 2.8993227 - O 12.6443748 10.9986916 -1.3050275 - H 13.1764126 10.5182304 -0.6078227 - H 12.9696074 11.9412022 -1.3818203 - O 5.7784362 11.1746607 -3.1384490 - H 5.0428190 11.2959433 -2.4719965 - H 6.6471148 11.0543518 -2.6579030 - O 9.0890722 12.7293386 -2.4591238 - H 8.8168774 11.7740908 -2.5749307 - H 8.5016670 13.3135719 -3.0191481 - O 13.8238163 13.7845688 -1.8904058 - H 12.8882151 14.1036015 -2.0416343 - H 14.0013447 13.7259970 -0.9080343 - O 9.5816908 7.3106070 -1.6657813 - H 9.5233870 6.4751225 -1.1193681 - H 9.8018026 7.0751295 -2.6124077 - O 0.5452667 9.5389576 9.7340422 - H 1.0216732 10.2153111 9.1722755 - H 0.3297549 8.7361546 9.1781082 - O 3.3386919 7.2455568 9.1903267 - H 4.2550735 6.9468298 9.4567986 - H 3.2934303 7.3350677 8.1953697 - O 2.2071524 8.2292528 11.7030058 - H 2.4165771 7.9087691 10.7791920 - H 2.1490760 7.4462523 12.3223095 - O 1.9597735 12.7566204 12.5439653 - H 2.5586348 13.0046158 11.7824774 - H 2.2371807 11.8686085 12.9106817 - O -0.1841888 14.3973503 9.5891285 - H -0.6129253 14.0023518 8.7766256 - H 0.0434898 13.6677275 10.2339640 - O -1.6441346 9.9713545 7.4038653 - H -1.2739372 9.2373753 7.9732766 - H -1.2048746 9.9503202 6.5057511 - O 1.7445489 9.8950558 6.3376632 - H 2.0130303 8.9438820 6.4899330 - H 2.1461165 10.4726381 7.0483971 - O 2.8142173 6.0321817 13.3768492 - H 3.5137391 5.8798885 14.0750446 - H 2.0259912 5.4450130 13.5610590 - O -0.6570415 9.1610527 12.2993460 - H -1.5930719 9.5118198 12.2708797 - H -0.2616168 9.1914234 11.3813496 - O -0.3004059 6.0703869 12.0667982 - H -0.5079198 7.0468936 12.1248798 - H -0.2767875 5.7911372 11.1068697 - O -4.3408980 12.7777691 14.3622379 - H -3.4318342 12.6518497 13.9650621 - H -4.4499173 12.1662073 15.1458874 - O 4.7126236 5.5571766 11.3602505 - H 5.4878426 5.6298470 11.9877510 - H 3.8742359 5.8277206 11.8334446 - O -2.1652689 14.6161203 5.2513599 - H -3.0460997 14.3701534 5.6558824 - H -1.9889263 14.0342007 4.4574618 - O 2.9041348 7.0950880 6.5329180 - H 3.6827643 6.6186376 6.1245899 - H 2.1784940 6.4369154 6.7335548 - O 3.9198978 12.8438988 10.6756077 - H 4.3546219 11.9436188 10.6982527 - H 4.5107994 13.5109138 11.1293993 - O -5.3532548 5.1576982 5.4462047 - H -5.5490012 4.8741031 6.3849583 - H -5.1693845 4.3503237 4.8855457 - O -0.5535475 10.3049374 4.9725299 - H 0.3018571 10.2931786 5.4903574 - H -0.4797358 9.6832561 4.1927452 - O 0.5727751 14.3089342 13.9782896 - H 0.8460187 13.4441490 13.5569992 - H 0.1624043 14.9021454 13.2856874 - O 2.3442979 10.4599943 13.5841322 - H 2.1563275 9.7349043 12.9216270 - H 1.9710603 10.2022018 14.4753323 - O -0.2622731 6.9948044 5.5872231 - H -0.6913587 6.0989609 5.4716778 - H 0.0014073 7.3559747 4.6927795 - O -5.6632404 10.1024332 10.6032495 - H -6.3637810 9.4722929 10.9381628 - H -4.7622814 9.7896605 10.9039927 - O -2.9242394 6.4652576 12.8252525 - H -1.9722326 6.1594419 12.8379345 - H -3.2092657 6.7064552 13.7529297 - O -2.0302980 12.4015942 13.4214668 - H -1.5756495 11.7033844 13.9744577 - H -1.8220474 12.2494116 12.4553022 - O 1.3213593 14.4261112 7.0703359 - H 0.7601234 13.6457233 7.3460369 - H 1.0053859 14.7678089 6.1852350 - O -0.1841894 12.0016727 10.9267702 - H 0.6093670 12.2247238 11.4929123 - H -0.0072237 11.1561260 10.4230509 - O -4.6945047 9.8112965 4.2831526 - H -4.3794165 10.0585594 5.1994386 - H -5.6535182 10.0744705 4.1781149 - O -3.5061288 8.8938408 11.9497442 - H -3.2866402 7.9304953 12.1039867 - H -3.9480090 9.2696142 12.7643223 - O 2.7793756 10.9986916 8.5599728 - H 3.3114128 10.5182304 9.2571774 - H 3.1046073 11.9412022 8.4831791 - O -4.0865636 11.1746607 6.7265511 - H -4.8221807 11.2959433 7.3930035 - H -3.2178853 11.0543518 7.2070971 - O -0.7759274 12.7293386 7.4058762 - H -1.0481224 11.7740908 7.2900691 - H -1.3633324 13.3135719 6.8458519 - O 3.9588163 13.7845688 7.9745941 - H 3.0232153 14.1036015 7.8233652 - H 4.1363449 13.7259970 8.9569654 - O -0.2833094 7.3106070 8.1992188 - H -0.3416132 6.4751225 8.7456322 - H -0.0631971 7.0751295 7.2525921 - O 10.4102669 -0.3260423 9.7340422 - H 10.8866730 0.3503118 9.1722755 - H 10.1947546 -1.1288455 9.1781082 - O 13.2036915 -2.6194429 9.1903267 - H 14.1200733 -2.9181702 9.4567986 - H 13.1584301 -2.5299318 8.1953697 - O 12.0721521 -1.6357466 11.7030058 - H 12.2815771 -1.9562308 10.7791920 - H 12.0140762 -2.4187474 12.3223095 - O 11.8247738 2.8916209 12.5439653 - H 12.4236345 3.1396165 11.7824774 - H 12.1021805 2.0036089 12.9106817 - O 9.6808109 4.5323505 9.5891285 - H 9.2520742 4.1373515 8.7766256 - H 9.9084892 3.8027275 10.2339640 - O 8.2208652 0.1063547 7.4038653 - H 8.5910625 -0.6276242 7.9732766 - H 8.6601248 0.0853202 6.5057511 - O 11.6095486 0.0300564 6.3376632 - H 11.8780298 -0.9211178 6.4899330 - H 12.0111160 0.6076388 7.0483971 - O 12.6792173 -3.8328180 13.3768492 - H 13.3787384 -3.9851115 14.0750446 - H 11.8909912 -4.4199867 13.5610590 - O 9.2079582 -0.7039469 12.2993460 - H 8.2719278 -0.3531801 12.2708797 - H 9.6033831 -0.6735763 11.3813496 - O 9.5645943 -3.7946129 12.0667982 - H 9.3570795 -2.8181062 12.1248798 - H 9.5882120 -4.0738626 11.1068697 - O 5.5241017 2.9127693 14.3622379 - H 6.4331656 2.7868502 13.9650621 - H 5.4150825 2.3012078 15.1458874 - O 14.5776234 -4.3078232 11.3602505 - H 15.3528423 -4.2351527 11.9877510 - H 13.7392359 -4.0372791 11.8334446 - O 7.6997309 4.7511206 5.2513599 - H 6.8189001 4.5051541 5.6558824 - H 7.8760734 4.1692009 4.4574618 - O 12.7691345 -2.7699120 6.5329180 - H 13.5477638 -3.2463622 6.1245899 - H 12.0434933 -3.4280844 6.7335548 - O 13.7848978 2.9788985 10.6756077 - H 14.2196217 2.0786192 10.6982527 - H 14.3757992 3.6459136 11.1293993 - O 4.5117450 -4.7073016 5.4462047 - H 4.3159986 -4.9908967 6.3849583 - H 4.6956153 -5.5146761 4.8855457 - O 9.3114519 0.4399378 4.9725299 - H 10.1668568 0.4281786 5.4903574 - H 9.3852644 -0.1817439 4.1927452 - O 10.4377747 4.4439344 13.9782896 - H 10.7110186 3.5791492 13.5569992 - H 10.0274038 5.0371451 13.2856874 - O 12.2092972 0.5949942 13.5841322 - H 12.0213270 -0.1300955 12.9216270 - H 11.8360596 0.3372025 14.4753323 - O 9.6027269 -2.8701954 5.5872231 - H 9.1736412 -3.7660389 5.4716778 - H 9.8664074 -2.5090251 4.6927795 - O 4.2017593 0.2374333 10.6032495 - H 3.5012188 -0.3927068 10.9381628 - H 5.1027184 -0.0753395 10.9039927 - O 6.9407606 -3.3997424 12.8252525 - H 7.8927670 -3.7055576 12.8379345 - H 6.6557341 -3.1585443 13.7529297 - O 7.8347015 2.5365939 13.4214668 - H 8.2893505 1.8383847 13.9744577 - H 8.0429525 2.3844121 12.4553022 - O 11.1863594 4.5611110 7.0703359 - H 10.6251230 3.7807238 7.3460369 - H 10.8703861 4.9028096 6.1852350 - O 9.6808100 2.1366735 10.9267702 - H 10.4743671 2.3597240 11.4929123 - H 9.8577757 1.2911261 10.4230509 - O 5.1704950 -0.0537037 4.2831526 - H 5.4855833 0.1935600 5.1994386 - H 4.2114816 0.2094709 4.1781149 - O 6.3588710 -0.9711588 11.9497442 - H 6.5783596 -1.9345045 12.1039867 - H 5.9169908 -0.5953859 12.7643223 - O 12.6443748 1.1336914 8.5599728 - H 13.1764126 0.6532306 9.2571774 - H 12.9696074 2.0762029 8.4831791 - O 5.7784362 1.3096608 6.7265511 - H 5.0428190 1.4309431 7.3930035 - H 6.6471148 1.1893522 7.2070971 - O 9.0890722 2.8643389 7.4058762 - H 8.8168774 1.9090906 7.2900691 - H 8.5016670 3.4485724 6.8458519 - O 13.8238163 3.9195695 7.9745941 - H 12.8882151 4.2386012 7.8233652 - H 14.0013447 3.8609974 8.9569654 - O 9.5816908 -2.5543928 8.1992188 - H 9.5233870 -3.3898771 8.7456322 - H 9.8018026 -2.7898705 7.2525921 - O 10.4102669 9.5389576 9.7340422 - H 10.8866730 10.2153111 9.1722755 - H 10.1947546 8.7361546 9.1781082 - O 13.2036915 7.2455568 9.1903267 - H 14.1200733 6.9468298 9.4567986 - H 13.1584301 7.3350677 8.1953697 - O 12.0721521 8.2292528 11.7030058 - H 12.2815771 7.9087691 10.7791920 - H 12.0140762 7.4462523 12.3223095 - O 11.8247738 12.7566204 12.5439653 - H 12.4236345 13.0046158 11.7824774 - H 12.1021805 11.8686085 12.9106817 - O 9.6808109 14.3973503 9.5891285 - H 9.2520742 14.0023518 8.7766256 - H 9.9084892 13.6677275 10.2339640 - O 8.2208652 9.9713545 7.4038653 - H 8.5910625 9.2373753 7.9732766 - H 8.6601248 9.9503202 6.5057511 - O 11.6095486 9.8950558 6.3376632 - H 11.8780298 8.9438820 6.4899330 - H 12.0111160 10.4726381 7.0483971 - O 12.6792173 6.0321817 13.3768492 - H 13.3787384 5.8798885 14.0750446 - H 11.8909912 5.4450130 13.5610590 - O 9.2079582 9.1610527 12.2993460 - H 8.2719278 9.5118198 12.2708797 - H 9.6033831 9.1914234 11.3813496 - O 9.5645943 6.0703869 12.0667982 - H 9.3570795 7.0468936 12.1248798 - H 9.5882120 5.7911372 11.1068697 - O 5.5241017 12.7777691 14.3622379 - H 6.4331656 12.6518497 13.9650621 - H 5.4150825 12.1662073 15.1458874 - O 14.5776234 5.5571766 11.3602505 - H 15.3528423 5.6298470 11.9877510 - H 13.7392359 5.8277206 11.8334446 - O 7.6997309 14.6161203 5.2513599 - H 6.8189001 14.3701534 5.6558824 - H 7.8760734 14.0342007 4.4574618 - O 12.7691345 7.0950880 6.5329180 - H 13.5477638 6.6186376 6.1245899 - H 12.0434933 6.4369154 6.7335548 - O 13.7848978 12.8438988 10.6756077 - H 14.2196217 11.9436188 10.6982527 - H 14.3757992 13.5109138 11.1293993 - O 9.3114519 10.3049374 4.9725299 - H 10.1668568 10.2931786 5.4903574 - H 9.3852644 9.6832561 4.1927452 - O 10.4377747 14.3089342 13.9782896 - H 10.7110186 13.4441490 13.5569992 - H 10.0274038 14.9021454 13.2856874 - O 12.2092972 10.4599943 13.5841322 - H 12.0213270 9.7349043 12.9216270 - H 11.8360596 10.2022018 14.4753323 - O 9.6027269 6.9948044 5.5872231 - H 9.1736412 6.0989609 5.4716778 - H 9.8664074 7.3559747 4.6927795 - O 4.2017593 10.1024332 10.6032495 - H 3.5012188 9.4722929 10.9381628 - H 5.1027184 9.7896605 10.9039927 - O 6.9407606 6.4652576 12.8252525 - H 7.8927670 6.1594419 12.8379345 - H 6.6557341 6.7064552 13.7529297 - O 7.8347015 12.4015942 13.4214668 - H 8.2893505 11.7033844 13.9744577 - H 8.0429525 12.2494116 12.4553022 - O 11.1863594 14.4261112 7.0703359 - H 10.6251230 13.6457233 7.3460369 - H 10.8703861 14.7678089 6.1852350 - O 9.6808100 12.0016727 10.9267702 - H 10.4743671 12.2247238 11.4929123 - H 9.8577757 11.1561260 10.4230509 - O 5.1704950 9.8112965 4.2831526 - H 5.4855833 10.0585594 5.1994386 - H 4.2114816 10.0744705 4.1781149 - O 6.3588710 8.8938408 11.9497442 - H 6.5783596 7.9304953 12.1039867 - H 5.9169908 9.2696142 12.7643223 - O 12.6443748 10.9986916 8.5599728 - H 13.1764126 10.5182304 9.2571774 - H 12.9696074 11.9412022 8.4831791 - O 5.7784362 11.1746607 6.7265511 - H 5.0428190 11.2959433 7.3930035 - H 6.6471148 11.0543518 7.2070971 - O 9.0890722 12.7293386 7.4058762 - H 8.8168774 11.7740908 7.2900691 - H 8.5016670 13.3135719 6.8458519 - O 13.8238163 13.7845688 7.9745941 - H 12.8882151 14.1036015 7.8233652 - H 14.0013447 13.7259970 8.9569654 - F2 4.6117450 5.3576982 5.5462047 - F3 9.4316908 7.1106070 8.0992188 - &END COORD - &END SUBSYS - &END FORCE_EVAL - &FORCE_EVAL - METHOD FIST - &MM - &FORCEFIELD - &BEND - ATOMS H O H - K 0. - THETA0 1.8 - &END BEND - &BOND - ATOMS O H - K 0. - R0 1.8 - &END BOND - &CHARGE - ATOM O - CHARGE -0.8476 - &END CHARGE - &CHARGE - ATOM H - CHARGE 0.4238 - &END CHARGE - &CHARGE - ATOM F2 - CHARGE 3.0000 - &END CHARGE - &CHARGE - ATOM F3 - CHARGE 2.0000 - &END CHARGE - &NONBONDED - &LENNARD-JONES - atoms O O - EPSILON 78.198 - SIGMA 3.166 - RCUT 11.4 - &END LENNARD-JONES - &LENNARD-JONES - atoms O H - EPSILON 0.0 - SIGMA 3.6705 - RCUT 11.4 - &END LENNARD-JONES - &LENNARD-JONES - atoms H H - EPSILON 0.0 - SIGMA 3.30523 - RCUT 11.4 - &END LENNARD-JONES - &LENNARD-JONES - atoms F3 O - EPSILON 35.651 - SIGMA 2.6366 - RCUT 11.4 - &END LENNARD-JONES - &LENNARD-JONES - atoms F3 F3 - EPSILON 16.254 - SIGMA 2.2 - RCUT 11.4 - &END LENNARD-JONES - &LENNARD-JONES - atoms F2 F3 - EPSILON 16.254 - SIGMA 2.2 - RCUT 11.4 - &END LENNARD-JONES - &LENNARD-JONES - atoms F3 H - EPSILON 0.0 - SIGMA 3.30523 - RCUT 11.4 - &END LENNARD-JONES - &LENNARD-JONES - atoms F2 O - EPSILON 35.651 - SIGMA 2.6366 - RCUT 11.4 - &END LENNARD-JONES - &LENNARD-JONES - atoms F2 F2 - EPSILON 16.254 - SIGMA 2.2 - RCUT 11.4 - &END LENNARD-JONES - &LENNARD-JONES - atoms F2 H - EPSILON 0.0 - SIGMA 3.30523 - RCUT 11.4 - &END LENNARD-JONES - &END NONBONDED - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA .5 - GMAX 24 - O_SPLINE 6 - &END EWALD - &END POISSON - &END MM - &SUBSYS - &TOPOLOGY - CONNECTIVITY UPSF - CONN_FILE_NAME ../sample_psf/topo.psf - &END TOPOLOGY - &KIND F3 - ELEMENT FE - &END - &KIND F2 - ELEMENT FE - &END - &CELL - ABC 19.7299995 19.7299995 19.7299995 - &END CELL - &COORD - O 0.5452667 -0.3260423 -0.1309573 - H 1.0216732 0.3503118 -0.6927247 - H 0.3297549 -1.1288455 -0.6868913 - O 3.3386919 -2.6194429 -0.6746731 - H 4.2550735 -2.9181702 -0.4082008 - H 3.2934303 -2.5299318 -1.6696303 - O 2.2071524 -1.6357466 1.8380059 - H 2.4165771 -1.9562308 0.9141922 - H 2.1490760 -2.4187474 2.4573100 - O 1.9597735 2.8916209 2.6789658 - H 2.5586348 3.1396165 1.9174778 - H 2.2371807 2.0036089 3.0456822 - O -0.1841888 4.5323505 -0.2758712 - H -0.6129253 4.1373515 -1.0883744 - H 0.0434898 3.8027275 0.3689646 - O -1.6441346 0.1063547 -2.4611344 - H -1.2739372 -0.6276242 -1.8917230 - H -1.2048746 0.0853202 -3.3592486 - O 1.7445489 0.0300564 -3.5273366 - H 2.0130303 -0.9211178 -3.3750668 - H 2.1461165 0.6076388 -2.8166027 - O 2.8142173 -3.8328180 3.5118492 - H 3.5137391 -3.9851115 4.2100444 - H 2.0259912 -4.4199867 3.6960592 - O -0.6570415 -0.7039469 2.4343464 - H -1.5930719 -0.3531801 2.4058805 - H -0.2616168 -0.6735763 1.5163500 - O -0.3004059 -3.7946129 2.2017982 - H -0.5079198 -2.8181062 2.2598798 - H -0.2767875 -4.0738626 1.2418698 - O -4.3408980 2.9127693 4.4972377 - H -3.4318342 2.7868502 4.1000624 - H -4.4499173 2.3012078 5.2808881 - O 4.7126236 -4.3078232 1.4952512 - H 5.4878426 -4.2351527 2.1227508 - H 3.8742359 -4.0372791 1.9684451 - O -2.1652689 4.7511206 -4.6136398 - H -3.0460997 4.5051541 -4.2091174 - H -1.9889263 4.1692009 -5.4075379 - O 2.9041348 -2.7699120 -3.3320818 - H 3.6827643 -3.2463622 -3.7404099 - H 2.1784940 -3.4280844 -3.1314447 - O 3.9198978 2.9788985 0.8106084 - H 4.3546219 2.0786192 0.8332528 - H 4.5107994 3.6459136 1.2643998 - O -5.3532548 -4.7073016 -4.4187951 - H -5.5490012 -4.9908967 -3.4800417 - H -5.1693845 -5.5146761 -4.9794540 - O -0.5535475 0.4399378 -4.8924699 - H 0.3018571 0.4281786 -4.3746424 - H -0.4797358 -0.1817439 -5.6722546 - O 0.5727751 4.4439344 4.1132898 - H 0.8460187 3.5791492 3.6919999 - H 0.1624043 5.0371451 3.4206879 - O 2.3442979 0.5949942 3.7191322 - H 2.1563275 -0.1300955 3.0566273 - H 1.9710603 0.3372025 4.6103325 - O -0.2622731 -2.8701954 -4.2777767 - H -0.6913587 -3.7660389 -4.3933220 - H 0.0014073 -2.5090251 -5.1722202 - O -5.6632404 0.2374333 0.7382495 - H -6.3637810 -0.3927068 1.0731629 - H -4.7622814 -0.0753395 1.0389931 - O -2.9242394 -3.3997424 2.9602532 - H -1.9722326 -3.7055576 2.9729347 - H -3.2092657 -3.1585443 3.8879302 - O -2.0302980 2.5365939 3.5564666 - H -1.5756495 1.8383847 4.1094580 - H -1.8220474 2.3844121 2.5903025 - O 1.3213593 4.5611110 -2.7946639 - H 0.7601234 3.7807238 -2.5189631 - H 1.0053859 4.9028096 -3.6797647 - O -0.1841894 2.1366735 1.0617703 - H 0.6093670 2.3597240 1.6279130 - H -0.0072237 1.2911261 0.5580508 - O -4.6945047 -0.0537037 -5.5818472 - H -4.3794165 0.1935600 -4.6655612 - H -5.6535182 0.2094709 -5.6868849 - O -3.5061288 -0.9711588 2.0847447 - H -3.2866402 -1.9345045 2.2389865 - H -3.9480090 -0.5953859 2.8993227 - O 2.7793756 1.1336914 -1.3050275 - H 3.3114128 0.6532306 -0.6078227 - H 3.1046073 2.0762029 -1.3818203 - O -4.0865636 1.3096608 -3.1384490 - H -4.8221807 1.4309431 -2.4719965 - H -3.2178853 1.1893522 -2.6579030 - O -0.7759274 2.8643389 -2.4591238 - H -1.0481224 1.9090906 -2.5749307 - H -1.3633324 3.4485724 -3.0191481 - O 3.9588163 3.9195695 -1.8904058 - H 3.0232153 4.2386012 -2.0416343 - H 4.1363449 3.8609974 -0.9080343 - O -0.2833094 -2.5543928 -1.6657813 - H -0.3416132 -3.3898771 -1.1193681 - H -0.0631971 -2.7898705 -2.6124077 - O 10.4102669 -0.3260423 -0.1309573 - H 10.8866730 0.3503118 -0.6927247 - H 10.1947546 -1.1288455 -0.6868913 - O 13.2036915 -2.6194429 -0.6746731 - H 14.1200733 -2.9181702 -0.4082008 - H 13.1584301 -2.5299318 -1.6696303 - O 12.0721521 -1.6357466 1.8380059 - H 12.2815771 -1.9562308 0.9141922 - H 12.0140762 -2.4187474 2.4573100 - O 11.8247738 2.8916209 2.6789658 - H 12.4236345 3.1396165 1.9174778 - H 12.1021805 2.0036089 3.0456822 - O 9.6808109 4.5323505 -0.2758712 - H 9.2520742 4.1373515 -1.0883744 - H 9.9084892 3.8027275 0.3689646 - O 8.2208652 0.1063547 -2.4611344 - H 8.5910625 -0.6276242 -1.8917230 - H 8.6601248 0.0853202 -3.3592486 - O 11.6095486 0.0300564 -3.5273366 - H 11.8780298 -0.9211178 -3.3750668 - H 12.0111160 0.6076388 -2.8166027 - O 12.6792173 -3.8328180 3.5118492 - H 13.3787384 -3.9851115 4.2100444 - H 11.8909912 -4.4199867 3.6960592 - O 9.2079582 -0.7039469 2.4343464 - H 8.2719278 -0.3531801 2.4058805 - H 9.6033831 -0.6735763 1.5163500 - O 9.5645943 -3.7946129 2.2017982 - H 9.3570795 -2.8181062 2.2598798 - H 9.5882120 -4.0738626 1.2418698 - O 5.5241017 2.9127693 4.4972377 - H 6.4331656 2.7868502 4.1000624 - H 5.4150825 2.3012078 5.2808881 - O 14.5776234 -4.3078232 1.4952512 - H 15.3528423 -4.2351527 2.1227508 - H 13.7392359 -4.0372791 1.9684451 - O 7.6997309 4.7511206 -4.6136398 - H 6.8189001 4.5051541 -4.2091174 - H 7.8760734 4.1692009 -5.4075379 - O 12.7691345 -2.7699120 -3.3320818 - H 13.5477638 -3.2463622 -3.7404099 - H 12.0434933 -3.4280844 -3.1314447 - O 13.7848978 2.9788985 0.8106084 - H 14.2196217 2.0786192 0.8332528 - H 14.3757992 3.6459136 1.2643998 - O 4.5117450 -4.7073016 -4.4187951 - H 4.3159986 -4.9908967 -3.4800417 - H 4.6956153 -5.5146761 -4.9794540 - O 9.3114519 0.4399378 -4.8924699 - H 10.1668568 0.4281786 -4.3746424 - H 9.3852644 -0.1817439 -5.6722546 - O 10.4377747 4.4439344 4.1132898 - H 10.7110186 3.5791492 3.6919999 - H 10.0274038 5.0371451 3.4206879 - O 12.2092972 0.5949942 3.7191322 - H 12.0213270 -0.1300955 3.0566273 - H 11.8360596 0.3372025 4.6103325 - O 9.6027269 -2.8701954 -4.2777767 - H 9.1736412 -3.7660389 -4.3933220 - H 9.8664074 -2.5090251 -5.1722202 - O 4.2017593 0.2374333 0.7382495 - H 3.5012188 -0.3927068 1.0731629 - H 5.1027184 -0.0753395 1.0389931 - O 6.9407606 -3.3997424 2.9602532 - H 7.8927670 -3.7055576 2.9729347 - H 6.6557341 -3.1585443 3.8879302 - O 7.8347015 2.5365939 3.5564666 - H 8.2893505 1.8383847 4.1094580 - H 8.0429525 2.3844121 2.5903025 - O 11.1863594 4.5611110 -2.7946639 - H 10.6251230 3.7807238 -2.5189631 - H 10.8703861 4.9028096 -3.6797647 - O 9.6808100 2.1366735 1.0617703 - H 10.4743671 2.3597240 1.6279130 - H 9.8577757 1.2911261 0.5580508 - O 5.1704950 -0.0537037 -5.5818472 - H 5.4855833 0.1935600 -4.6655612 - H 4.2114816 0.2094709 -5.6868849 - O 6.3588710 -0.9711588 2.0847447 - H 6.5783596 -1.9345045 2.2389865 - H 5.9169908 -0.5953859 2.8993227 - O 12.6443748 1.1336914 -1.3050275 - H 13.1764126 0.6532306 -0.6078227 - H 12.9696074 2.0762029 -1.3818203 - O 5.7784362 1.3096608 -3.1384490 - H 5.0428190 1.4309431 -2.4719965 - H 6.6471148 1.1893522 -2.6579030 - O 9.0890722 2.8643389 -2.4591238 - H 8.8168774 1.9090906 -2.5749307 - H 8.5016670 3.4485724 -3.0191481 - O 13.8238163 3.9195695 -1.8904058 - H 12.8882151 4.2386012 -2.0416343 - H 14.0013447 3.8609974 -0.9080343 - O 9.5816908 -2.5543928 -1.6657813 - H 9.5233870 -3.3898771 -1.1193681 - H 9.8018026 -2.7898705 -2.6124077 - O 0.5452667 9.5389576 -0.1309573 - H 1.0216732 10.2153111 -0.6927247 - H 0.3297549 8.7361546 -0.6868913 - O 3.3386919 7.2455568 -0.6746731 - H 4.2550735 6.9468298 -0.4082008 - H 3.2934303 7.3350677 -1.6696303 - O 2.2071524 8.2292528 1.8380059 - H 2.4165771 7.9087691 0.9141922 - H 2.1490760 7.4462523 2.4573100 - O 1.9597735 12.7566204 2.6789658 - H 2.5586348 13.0046158 1.9174778 - H 2.2371807 11.8686085 3.0456822 - O -0.1841888 14.3973503 -0.2758712 - H -0.6129253 14.0023518 -1.0883744 - H 0.0434898 13.6677275 0.3689646 - O -1.6441346 9.9713545 -2.4611344 - H -1.2739372 9.2373753 -1.8917230 - H -1.2048746 9.9503202 -3.3592486 - O 1.7445489 9.8950558 -3.5273366 - H 2.0130303 8.9438820 -3.3750668 - H 2.1461165 10.4726381 -2.8166027 - O 2.8142173 6.0321817 3.5118492 - H 3.5137391 5.8798885 4.2100444 - H 2.0259912 5.4450130 3.6960592 - O -0.6570415 9.1610527 2.4343464 - H -1.5930719 9.5118198 2.4058805 - H -0.2616168 9.1914234 1.5163500 - O -0.3004059 6.0703869 2.2017982 - H -0.5079198 7.0468936 2.2598798 - H -0.2767875 5.7911372 1.2418698 - O -4.3408980 12.7777691 4.4972377 - H -3.4318342 12.6518497 4.1000624 - H -4.4499173 12.1662073 5.2808881 - O 4.7126236 5.5571766 1.4952512 - H 5.4878426 5.6298470 2.1227508 - H 3.8742359 5.8277206 1.9684451 - O -2.1652689 14.6161203 -4.6136398 - H -3.0460997 14.3701534 -4.2091174 - H -1.9889263 14.0342007 -5.4075379 - O 2.9041348 7.0950880 -3.3320818 - H 3.6827643 6.6186376 -3.7404099 - H 2.1784940 6.4369154 -3.1314447 - O 3.9198978 12.8438988 0.8106084 - H 4.3546219 11.9436188 0.8332528 - H 4.5107994 13.5109138 1.2643998 - O -5.3532548 5.1576982 -4.4187951 - H -5.5490012 4.8741031 -3.4800417 - H -5.1693845 4.3503237 -4.9794540 - O -0.5535475 10.3049374 -4.8924699 - H 0.3018571 10.2931786 -4.3746424 - H -0.4797358 9.6832561 -5.6722546 - O 0.5727751 14.3089342 4.1132898 - H 0.8460187 13.4441490 3.6919999 - H 0.1624043 14.9021454 3.4206879 - O 2.3442979 10.4599943 3.7191322 - H 2.1563275 9.7349043 3.0566273 - H 1.9710603 10.2022018 4.6103325 - O -0.2622731 6.9948044 -4.2777767 - H -0.6913587 6.0989609 -4.3933220 - H 0.0014073 7.3559747 -5.1722202 - O -5.6632404 10.1024332 0.7382495 - H -6.3637810 9.4722929 1.0731629 - H -4.7622814 9.7896605 1.0389931 - O -2.9242394 6.4652576 2.9602532 - H -1.9722326 6.1594419 2.9729347 - H -3.2092657 6.7064552 3.8879302 - O -2.0302980 12.4015942 3.5564666 - H -1.5756495 11.7033844 4.1094580 - H -1.8220474 12.2494116 2.5903025 - O 1.3213593 14.4261112 -2.7946639 - H 0.7601234 13.6457233 -2.5189631 - H 1.0053859 14.7678089 -3.6797647 - O -0.1841894 12.0016727 1.0617703 - H 0.6093670 12.2247238 1.6279130 - H -0.0072237 11.1561260 0.5580508 - O -4.6945047 9.8112965 -5.5818472 - H -4.3794165 10.0585594 -4.6655612 - H -5.6535182 10.0744705 -5.6868849 - O -3.5061288 8.8938408 2.0847447 - H -3.2866402 7.9304953 2.2389865 - H -3.9480090 9.2696142 2.8993227 - O 2.7793756 10.9986916 -1.3050275 - H 3.3114128 10.5182304 -0.6078227 - H 3.1046073 11.9412022 -1.3818203 - O -4.0865636 11.1746607 -3.1384490 - H -4.8221807 11.2959433 -2.4719965 - H -3.2178853 11.0543518 -2.6579030 - O -0.7759274 12.7293386 -2.4591238 - H -1.0481224 11.7740908 -2.5749307 - H -1.3633324 13.3135719 -3.0191481 - O 3.9588163 13.7845688 -1.8904058 - H 3.0232153 14.1036015 -2.0416343 - H 4.1363449 13.7259970 -0.9080343 - O -0.2833094 7.3106070 -1.6657813 - H -0.3416132 6.4751225 -1.1193681 - H -0.0631971 7.0751295 -2.6124077 - O 0.5452667 -0.3260423 9.7340422 - H 1.0216732 0.3503118 9.1722755 - H 0.3297549 -1.1288455 9.1781082 - O 3.3386919 -2.6194429 9.1903267 - H 4.2550735 -2.9181702 9.4567986 - H 3.2934303 -2.5299318 8.1953697 - O 2.2071524 -1.6357466 11.7030058 - H 2.4165771 -1.9562308 10.7791920 - H 2.1490760 -2.4187474 12.3223095 - O 1.9597735 2.8916209 12.5439653 - H 2.5586348 3.1396165 11.7824774 - H 2.2371807 2.0036089 12.9106817 - O -0.1841888 4.5323505 9.5891285 - H -0.6129253 4.1373515 8.7766256 - H 0.0434898 3.8027275 10.2339640 - O -1.6441346 0.1063547 7.4038653 - H -1.2739372 -0.6276242 7.9732766 - H -1.2048746 0.0853202 6.5057511 - O 1.7445489 0.0300564 6.3376632 - H 2.0130303 -0.9211178 6.4899330 - H 2.1461165 0.6076388 7.0483971 - O 2.8142173 -3.8328180 13.3768492 - H 3.5137391 -3.9851115 14.0750446 - H 2.0259912 -4.4199867 13.5610590 - O -0.6570415 -0.7039469 12.2993460 - H -1.5930719 -0.3531801 12.2708797 - H -0.2616168 -0.6735763 11.3813496 - O -0.3004059 -3.7946129 12.0667982 - H -0.5079198 -2.8181062 12.1248798 - H -0.2767875 -4.0738626 11.1068697 - O -4.3408980 2.9127693 14.3622379 - H -3.4318342 2.7868502 13.9650621 - H -4.4499173 2.3012078 15.1458874 - O 4.7126236 -4.3078232 11.3602505 - H 5.4878426 -4.2351527 11.9877510 - H 3.8742359 -4.0372791 11.8334446 - O -2.1652689 4.7511206 5.2513599 - H -3.0460997 4.5051541 5.6558824 - H -1.9889263 4.1692009 4.4574618 - O 2.9041348 -2.7699120 6.5329180 - H 3.6827643 -3.2463622 6.1245899 - H 2.1784940 -3.4280844 6.7335548 - O 3.9198978 2.9788985 10.6756077 - H 4.3546219 2.0786192 10.6982527 - H 4.5107994 3.6459136 11.1293993 - O -5.3532548 -4.7073016 5.4462047 - H -5.5490012 -4.9908967 6.3849583 - H -5.1693845 -5.5146761 4.8855457 - O -0.5535475 0.4399378 4.9725299 - H 0.3018571 0.4281786 5.4903574 - H -0.4797358 -0.1817439 4.1927452 - O 0.5727751 4.4439344 13.9782896 - H 0.8460187 3.5791492 13.5569992 - H 0.1624043 5.0371451 13.2856874 - O 2.3442979 0.5949942 13.5841322 - H 2.1563275 -0.1300955 12.9216270 - H 1.9710603 0.3372025 14.4753323 - O -0.2622731 -2.8701954 5.5872231 - H -0.6913587 -3.7660389 5.4716778 - H 0.0014073 -2.5090251 4.6927795 - O -5.6632404 0.2374333 10.6032495 - H -6.3637810 -0.3927068 10.9381628 - H -4.7622814 -0.0753395 10.9039927 - O -2.9242394 -3.3997424 12.8252525 - H -1.9722326 -3.7055576 12.8379345 - H -3.2092657 -3.1585443 13.7529297 - O -2.0302980 2.5365939 13.4214668 - H -1.5756495 1.8383847 13.9744577 - H -1.8220474 2.3844121 12.4553022 - O 1.3213593 4.5611110 7.0703359 - H 0.7601234 3.7807238 7.3460369 - H 1.0053859 4.9028096 6.1852350 - O -0.1841894 2.1366735 10.9267702 - H 0.6093670 2.3597240 11.4929123 - H -0.0072237 1.2911261 10.4230509 - O -4.6945047 -0.0537037 4.2831526 - H -4.3794165 0.1935600 5.1994386 - H -5.6535182 0.2094709 4.1781149 - O -3.5061288 -0.9711588 11.9497442 - H -3.2866402 -1.9345045 12.1039867 - H -3.9480090 -0.5953859 12.7643223 - O 2.7793756 1.1336914 8.5599728 - H 3.3114128 0.6532306 9.2571774 - H 3.1046073 2.0762029 8.4831791 - O -4.0865636 1.3096608 6.7265511 - H -4.8221807 1.4309431 7.3930035 - H -3.2178853 1.1893522 7.2070971 - O -0.7759274 2.8643389 7.4058762 - H -1.0481224 1.9090906 7.2900691 - H -1.3633324 3.4485724 6.8458519 - O 3.9588163 3.9195695 7.9745941 - H 3.0232153 4.2386012 7.8233652 - H 4.1363449 3.8609974 8.9569654 - O -0.2833094 -2.5543928 8.1992188 - H -0.3416132 -3.3898771 8.7456322 - H -0.0631971 -2.7898705 7.2525921 - O 10.4102669 9.5389576 -0.1309573 - H 10.8866730 10.2153111 -0.6927247 - H 10.1947546 8.7361546 -0.6868913 - O 13.2036915 7.2455568 -0.6746731 - H 14.1200733 6.9468298 -0.4082008 - H 13.1584301 7.3350677 -1.6696303 - O 12.0721521 8.2292528 1.8380059 - H 12.2815771 7.9087691 0.9141922 - H 12.0140762 7.4462523 2.4573100 - O 11.8247738 12.7566204 2.6789658 - H 12.4236345 13.0046158 1.9174778 - H 12.1021805 11.8686085 3.0456822 - O 9.6808109 14.3973503 -0.2758712 - H 9.2520742 14.0023518 -1.0883744 - H 9.9084892 13.6677275 0.3689646 - O 8.2208652 9.9713545 -2.4611344 - H 8.5910625 9.2373753 -1.8917230 - H 8.6601248 9.9503202 -3.3592486 - O 11.6095486 9.8950558 -3.5273366 - H 11.8780298 8.9438820 -3.3750668 - H 12.0111160 10.4726381 -2.8166027 - O 12.6792173 6.0321817 3.5118492 - H 13.3787384 5.8798885 4.2100444 - H 11.8909912 5.4450130 3.6960592 - O 9.2079582 9.1610527 2.4343464 - H 8.2719278 9.5118198 2.4058805 - H 9.6033831 9.1914234 1.5163500 - O 9.5645943 6.0703869 2.2017982 - H 9.3570795 7.0468936 2.2598798 - H 9.5882120 5.7911372 1.2418698 - O 5.5241017 12.7777691 4.4972377 - H 6.4331656 12.6518497 4.1000624 - H 5.4150825 12.1662073 5.2808881 - O 14.5776234 5.5571766 1.4952512 - H 15.3528423 5.6298470 2.1227508 - H 13.7392359 5.8277206 1.9684451 - O 7.6997309 14.6161203 -4.6136398 - H 6.8189001 14.3701534 -4.2091174 - H 7.8760734 14.0342007 -5.4075379 - O 12.7691345 7.0950880 -3.3320818 - H 13.5477638 6.6186376 -3.7404099 - H 12.0434933 6.4369154 -3.1314447 - O 13.7848978 12.8438988 0.8106084 - H 14.2196217 11.9436188 0.8332528 - H 14.3757992 13.5109138 1.2643998 - O 4.5117450 5.1576982 -4.4187951 - H 4.3159986 4.8741031 -3.4800417 - H 4.6956153 4.3503237 -4.9794540 - O 9.3114519 10.3049374 -4.8924699 - H 10.1668568 10.2931786 -4.3746424 - H 9.3852644 9.6832561 -5.6722546 - O 10.4377747 14.3089342 4.1132898 - H 10.7110186 13.4441490 3.6919999 - H 10.0274038 14.9021454 3.4206879 - O 12.2092972 10.4599943 3.7191322 - H 12.0213270 9.7349043 3.0566273 - H 11.8360596 10.2022018 4.6103325 - O 9.6027269 6.9948044 -4.2777767 - H 9.1736412 6.0989609 -4.3933220 - H 9.8664074 7.3559747 -5.1722202 - O 4.2017593 10.1024332 0.7382495 - H 3.5012188 9.4722929 1.0731629 - H 5.1027184 9.7896605 1.0389931 - O 6.9407606 6.4652576 2.9602532 - H 7.8927670 6.1594419 2.9729347 - H 6.6557341 6.7064552 3.8879302 - O 7.8347015 12.4015942 3.5564666 - H 8.2893505 11.7033844 4.1094580 - H 8.0429525 12.2494116 2.5903025 - O 11.1863594 14.4261112 -2.7946639 - H 10.6251230 13.6457233 -2.5189631 - H 10.8703861 14.7678089 -3.6797647 - O 9.6808100 12.0016727 1.0617703 - H 10.4743671 12.2247238 1.6279130 - H 9.8577757 11.1561260 0.5580508 - O 5.1704950 9.8112965 -5.5818472 - H 5.4855833 10.0585594 -4.6655612 - H 4.2114816 10.0744705 -5.6868849 - O 6.3588710 8.8938408 2.0847447 - H 6.5783596 7.9304953 2.2389865 - H 5.9169908 9.2696142 2.8993227 - O 12.6443748 10.9986916 -1.3050275 - H 13.1764126 10.5182304 -0.6078227 - H 12.9696074 11.9412022 -1.3818203 - O 5.7784362 11.1746607 -3.1384490 - H 5.0428190 11.2959433 -2.4719965 - H 6.6471148 11.0543518 -2.6579030 - O 9.0890722 12.7293386 -2.4591238 - H 8.8168774 11.7740908 -2.5749307 - H 8.5016670 13.3135719 -3.0191481 - O 13.8238163 13.7845688 -1.8904058 - H 12.8882151 14.1036015 -2.0416343 - H 14.0013447 13.7259970 -0.9080343 - O 9.5816908 7.3106070 -1.6657813 - H 9.5233870 6.4751225 -1.1193681 - H 9.8018026 7.0751295 -2.6124077 - O 0.5452667 9.5389576 9.7340422 - H 1.0216732 10.2153111 9.1722755 - H 0.3297549 8.7361546 9.1781082 - O 3.3386919 7.2455568 9.1903267 - H 4.2550735 6.9468298 9.4567986 - H 3.2934303 7.3350677 8.1953697 - O 2.2071524 8.2292528 11.7030058 - H 2.4165771 7.9087691 10.7791920 - H 2.1490760 7.4462523 12.3223095 - O 1.9597735 12.7566204 12.5439653 - H 2.5586348 13.0046158 11.7824774 - H 2.2371807 11.8686085 12.9106817 - O -0.1841888 14.3973503 9.5891285 - H -0.6129253 14.0023518 8.7766256 - H 0.0434898 13.6677275 10.2339640 - O -1.6441346 9.9713545 7.4038653 - H -1.2739372 9.2373753 7.9732766 - H -1.2048746 9.9503202 6.5057511 - O 1.7445489 9.8950558 6.3376632 - H 2.0130303 8.9438820 6.4899330 - H 2.1461165 10.4726381 7.0483971 - O 2.8142173 6.0321817 13.3768492 - H 3.5137391 5.8798885 14.0750446 - H 2.0259912 5.4450130 13.5610590 - O -0.6570415 9.1610527 12.2993460 - H -1.5930719 9.5118198 12.2708797 - H -0.2616168 9.1914234 11.3813496 - O -0.3004059 6.0703869 12.0667982 - H -0.5079198 7.0468936 12.1248798 - H -0.2767875 5.7911372 11.1068697 - O -4.3408980 12.7777691 14.3622379 - H -3.4318342 12.6518497 13.9650621 - H -4.4499173 12.1662073 15.1458874 - O 4.7126236 5.5571766 11.3602505 - H 5.4878426 5.6298470 11.9877510 - H 3.8742359 5.8277206 11.8334446 - O -2.1652689 14.6161203 5.2513599 - H -3.0460997 14.3701534 5.6558824 - H -1.9889263 14.0342007 4.4574618 - O 2.9041348 7.0950880 6.5329180 - H 3.6827643 6.6186376 6.1245899 - H 2.1784940 6.4369154 6.7335548 - O 3.9198978 12.8438988 10.6756077 - H 4.3546219 11.9436188 10.6982527 - H 4.5107994 13.5109138 11.1293993 - O -5.3532548 5.1576982 5.4462047 - H -5.5490012 4.8741031 6.3849583 - H -5.1693845 4.3503237 4.8855457 - O -0.5535475 10.3049374 4.9725299 - H 0.3018571 10.2931786 5.4903574 - H -0.4797358 9.6832561 4.1927452 - O 0.5727751 14.3089342 13.9782896 - H 0.8460187 13.4441490 13.5569992 - H 0.1624043 14.9021454 13.2856874 - O 2.3442979 10.4599943 13.5841322 - H 2.1563275 9.7349043 12.9216270 - H 1.9710603 10.2022018 14.4753323 - O -0.2622731 6.9948044 5.5872231 - H -0.6913587 6.0989609 5.4716778 - H 0.0014073 7.3559747 4.6927795 - O -5.6632404 10.1024332 10.6032495 - H -6.3637810 9.4722929 10.9381628 - H -4.7622814 9.7896605 10.9039927 - O -2.9242394 6.4652576 12.8252525 - H -1.9722326 6.1594419 12.8379345 - H -3.2092657 6.7064552 13.7529297 - O -2.0302980 12.4015942 13.4214668 - H -1.5756495 11.7033844 13.9744577 - H -1.8220474 12.2494116 12.4553022 - O 1.3213593 14.4261112 7.0703359 - H 0.7601234 13.6457233 7.3460369 - H 1.0053859 14.7678089 6.1852350 - O -0.1841894 12.0016727 10.9267702 - H 0.6093670 12.2247238 11.4929123 - H -0.0072237 11.1561260 10.4230509 - O -4.6945047 9.8112965 4.2831526 - H -4.3794165 10.0585594 5.1994386 - H -5.6535182 10.0744705 4.1781149 - O -3.5061288 8.8938408 11.9497442 - H -3.2866402 7.9304953 12.1039867 - H -3.9480090 9.2696142 12.7643223 - O 2.7793756 10.9986916 8.5599728 - H 3.3114128 10.5182304 9.2571774 - H 3.1046073 11.9412022 8.4831791 - O -4.0865636 11.1746607 6.7265511 - H -4.8221807 11.2959433 7.3930035 - H -3.2178853 11.0543518 7.2070971 - O -0.7759274 12.7293386 7.4058762 - H -1.0481224 11.7740908 7.2900691 - H -1.3633324 13.3135719 6.8458519 - O 3.9588163 13.7845688 7.9745941 - H 3.0232153 14.1036015 7.8233652 - H 4.1363449 13.7259970 8.9569654 - O -0.2833094 7.3106070 8.1992188 - H -0.3416132 6.4751225 8.7456322 - H -0.0631971 7.0751295 7.2525921 - O 10.4102669 -0.3260423 9.7340422 - H 10.8866730 0.3503118 9.1722755 - H 10.1947546 -1.1288455 9.1781082 - O 13.2036915 -2.6194429 9.1903267 - H 14.1200733 -2.9181702 9.4567986 - H 13.1584301 -2.5299318 8.1953697 - O 12.0721521 -1.6357466 11.7030058 - H 12.2815771 -1.9562308 10.7791920 - H 12.0140762 -2.4187474 12.3223095 - O 11.8247738 2.8916209 12.5439653 - H 12.4236345 3.1396165 11.7824774 - H 12.1021805 2.0036089 12.9106817 - O 9.6808109 4.5323505 9.5891285 - H 9.2520742 4.1373515 8.7766256 - H 9.9084892 3.8027275 10.2339640 - O 8.2208652 0.1063547 7.4038653 - H 8.5910625 -0.6276242 7.9732766 - H 8.6601248 0.0853202 6.5057511 - O 11.6095486 0.0300564 6.3376632 - H 11.8780298 -0.9211178 6.4899330 - H 12.0111160 0.6076388 7.0483971 - O 12.6792173 -3.8328180 13.3768492 - H 13.3787384 -3.9851115 14.0750446 - H 11.8909912 -4.4199867 13.5610590 - O 9.2079582 -0.7039469 12.2993460 - H 8.2719278 -0.3531801 12.2708797 - H 9.6033831 -0.6735763 11.3813496 - O 9.5645943 -3.7946129 12.0667982 - H 9.3570795 -2.8181062 12.1248798 - H 9.5882120 -4.0738626 11.1068697 - O 5.5241017 2.9127693 14.3622379 - H 6.4331656 2.7868502 13.9650621 - H 5.4150825 2.3012078 15.1458874 - O 14.5776234 -4.3078232 11.3602505 - H 15.3528423 -4.2351527 11.9877510 - H 13.7392359 -4.0372791 11.8334446 - O 7.6997309 4.7511206 5.2513599 - H 6.8189001 4.5051541 5.6558824 - H 7.8760734 4.1692009 4.4574618 - O 12.7691345 -2.7699120 6.5329180 - H 13.5477638 -3.2463622 6.1245899 - H 12.0434933 -3.4280844 6.7335548 - O 13.7848978 2.9788985 10.6756077 - H 14.2196217 2.0786192 10.6982527 - H 14.3757992 3.6459136 11.1293993 - O 4.5117450 -4.7073016 5.4462047 - H 4.3159986 -4.9908967 6.3849583 - H 4.6956153 -5.5146761 4.8855457 - O 9.3114519 0.4399378 4.9725299 - H 10.1668568 0.4281786 5.4903574 - H 9.3852644 -0.1817439 4.1927452 - O 10.4377747 4.4439344 13.9782896 - H 10.7110186 3.5791492 13.5569992 - H 10.0274038 5.0371451 13.2856874 - O 12.2092972 0.5949942 13.5841322 - H 12.0213270 -0.1300955 12.9216270 - H 11.8360596 0.3372025 14.4753323 - O 9.6027269 -2.8701954 5.5872231 - H 9.1736412 -3.7660389 5.4716778 - H 9.8664074 -2.5090251 4.6927795 - O 4.2017593 0.2374333 10.6032495 - H 3.5012188 -0.3927068 10.9381628 - H 5.1027184 -0.0753395 10.9039927 - O 6.9407606 -3.3997424 12.8252525 - H 7.8927670 -3.7055576 12.8379345 - H 6.6557341 -3.1585443 13.7529297 - O 7.8347015 2.5365939 13.4214668 - H 8.2893505 1.8383847 13.9744577 - H 8.0429525 2.3844121 12.4553022 - O 11.1863594 4.5611110 7.0703359 - H 10.6251230 3.7807238 7.3460369 - H 10.8703861 4.9028096 6.1852350 - O 9.6808100 2.1366735 10.9267702 - H 10.4743671 2.3597240 11.4929123 - H 9.8577757 1.2911261 10.4230509 - O 5.1704950 -0.0537037 4.2831526 - H 5.4855833 0.1935600 5.1994386 - H 4.2114816 0.2094709 4.1781149 - O 6.3588710 -0.9711588 11.9497442 - H 6.5783596 -1.9345045 12.1039867 - H 5.9169908 -0.5953859 12.7643223 - O 12.6443748 1.1336914 8.5599728 - H 13.1764126 0.6532306 9.2571774 - H 12.9696074 2.0762029 8.4831791 - O 5.7784362 1.3096608 6.7265511 - H 5.0428190 1.4309431 7.3930035 - H 6.6471148 1.1893522 7.2070971 - O 9.0890722 2.8643389 7.4058762 - H 8.8168774 1.9090906 7.2900691 - H 8.5016670 3.4485724 6.8458519 - O 13.8238163 3.9195695 7.9745941 - H 12.8882151 4.2386012 7.8233652 - H 14.0013447 3.8609974 8.9569654 - O 9.5816908 -2.5543928 8.1992188 - H 9.5233870 -3.3898771 8.7456322 - H 9.8018026 -2.7898705 7.2525921 - O 10.4102669 9.5389576 9.7340422 - H 10.8866730 10.2153111 9.1722755 - H 10.1947546 8.7361546 9.1781082 - O 13.2036915 7.2455568 9.1903267 - H 14.1200733 6.9468298 9.4567986 - H 13.1584301 7.3350677 8.1953697 - O 12.0721521 8.2292528 11.7030058 - H 12.2815771 7.9087691 10.7791920 - H 12.0140762 7.4462523 12.3223095 - O 11.8247738 12.7566204 12.5439653 - H 12.4236345 13.0046158 11.7824774 - H 12.1021805 11.8686085 12.9106817 - O 9.6808109 14.3973503 9.5891285 - H 9.2520742 14.0023518 8.7766256 - H 9.9084892 13.6677275 10.2339640 - O 8.2208652 9.9713545 7.4038653 - H 8.5910625 9.2373753 7.9732766 - H 8.6601248 9.9503202 6.5057511 - O 11.6095486 9.8950558 6.3376632 - H 11.8780298 8.9438820 6.4899330 - H 12.0111160 10.4726381 7.0483971 - O 12.6792173 6.0321817 13.3768492 - H 13.3787384 5.8798885 14.0750446 - H 11.8909912 5.4450130 13.5610590 - O 9.2079582 9.1610527 12.2993460 - H 8.2719278 9.5118198 12.2708797 - H 9.6033831 9.1914234 11.3813496 - O 9.5645943 6.0703869 12.0667982 - H 9.3570795 7.0468936 12.1248798 - H 9.5882120 5.7911372 11.1068697 - O 5.5241017 12.7777691 14.3622379 - H 6.4331656 12.6518497 13.9650621 - H 5.4150825 12.1662073 15.1458874 - O 14.5776234 5.5571766 11.3602505 - H 15.3528423 5.6298470 11.9877510 - H 13.7392359 5.8277206 11.8334446 - O 7.6997309 14.6161203 5.2513599 - H 6.8189001 14.3701534 5.6558824 - H 7.8760734 14.0342007 4.4574618 - O 12.7691345 7.0950880 6.5329180 - H 13.5477638 6.6186376 6.1245899 - H 12.0434933 6.4369154 6.7335548 - O 13.7848978 12.8438988 10.6756077 - H 14.2196217 11.9436188 10.6982527 - H 14.3757992 13.5109138 11.1293993 - O 9.3114519 10.3049374 4.9725299 - H 10.1668568 10.2931786 5.4903574 - H 9.3852644 9.6832561 4.1927452 - O 10.4377747 14.3089342 13.9782896 - H 10.7110186 13.4441490 13.5569992 - H 10.0274038 14.9021454 13.2856874 - O 12.2092972 10.4599943 13.5841322 - H 12.0213270 9.7349043 12.9216270 - H 11.8360596 10.2022018 14.4753323 - O 9.6027269 6.9948044 5.5872231 - H 9.1736412 6.0989609 5.4716778 - H 9.8664074 7.3559747 4.6927795 - O 4.2017593 10.1024332 10.6032495 - H 3.5012188 9.4722929 10.9381628 - H 5.1027184 9.7896605 10.9039927 - O 6.9407606 6.4652576 12.8252525 - H 7.8927670 6.1594419 12.8379345 - H 6.6557341 6.7064552 13.7529297 - O 7.8347015 12.4015942 13.4214668 - H 8.2893505 11.7033844 13.9744577 - H 8.0429525 12.2494116 12.4553022 - O 11.1863594 14.4261112 7.0703359 - H 10.6251230 13.6457233 7.3460369 - H 10.8703861 14.7678089 6.1852350 - O 9.6808100 12.0016727 10.9267702 - H 10.4743671 12.2247238 11.4929123 - H 9.8577757 11.1561260 10.4230509 - O 5.1704950 9.8112965 4.2831526 - H 5.4855833 10.0585594 5.1994386 - H 4.2114816 10.0744705 4.1781149 - O 6.3588710 8.8938408 11.9497442 - H 6.5783596 7.9304953 12.1039867 - H 5.9169908 9.2696142 12.7643223 - O 12.6443748 10.9986916 8.5599728 - H 13.1764126 10.5182304 9.2571774 - H 12.9696074 11.9412022 8.4831791 - O 5.7784362 11.1746607 6.7265511 - H 5.0428190 11.2959433 7.3930035 - H 6.6471148 11.0543518 7.2070971 - O 9.0890722 12.7293386 7.4058762 - H 8.8168774 11.7740908 7.2900691 - H 8.5016670 13.3135719 6.8458519 - O 13.8238163 13.7845688 7.9745941 - H 12.8882151 14.1036015 7.8233652 - H 14.0013447 13.7259970 8.9569654 - F2 4.6117450 5.3576982 5.5462047 - F3 9.4316908 7.1106070 8.0992188 - &END COORD - &END SUBSYS - &END FORCE_EVAL - &GLOBAL - WALLTIME 170000 - PROJECT H2OFe-5_75-5 - RUN_TYPE MD - &END GLOBAL - &MOTION - &MD - ENSEMBLE NVE - STEPS 5 - TIMESTEP 0.5 - TEMPERATURE 200.0 - &PRINT - &ENERGY - &END - &END - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 100 - &END - &END - &VELOCITIES OFF - &END - &FORCES OFF - &END - &RESTART_HISTORY OFF - &END - &RESTART - &EACH - MD 30000 - &END - &END - &END - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &FIXED_ATOMS - LIST 763 764 - &END - &END CONSTRAINT - &END MOTION -&EXT_RESTART - RESTART_FILE_NAME H2OFe-5_75-5-1.restart -&END +&END FORCE_EVAL +&FORCE_EVAL + METHOD FIST + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &CHARGE + ATOM F2 + CHARGE 2.0000 + &END CHARGE + &CHARGE + ATOM F3 + CHARGE 3.0000 + &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS O O + EPSILON 78.198 + RCUT 11.4 + SIGMA 3.166 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS O H + EPSILON 0.0 + RCUT 11.4 + SIGMA 3.6705 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS H H + EPSILON 0.0 + RCUT 11.4 + SIGMA 3.30523 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS F3 O + EPSILON 35.651 + RCUT 11.4 + SIGMA 2.6366 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS F3 F3 + EPSILON 16.254 + RCUT 11.4 + SIGMA 2.2 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS F2 F3 + EPSILON 16.254 + RCUT 11.4 + SIGMA 2.2 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS F3 H + EPSILON 0.0 + RCUT 11.4 + SIGMA 3.30523 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS F2 O + EPSILON 35.651 + RCUT 11.4 + SIGMA 2.6366 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS F2 F2 + EPSILON 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O 12.2092972 10.4599943 13.5841322 + H 12.0213270 9.7349043 12.9216270 + H 11.8360596 10.2022018 14.4753323 + O 9.6027269 6.9948044 5.5872231 + H 9.1736412 6.0989609 5.4716778 + H 9.8664074 7.3559747 4.6927795 + O 4.2017593 10.1024332 10.6032495 + H 3.5012188 9.4722929 10.9381628 + H 5.1027184 9.7896605 10.9039927 + O 6.9407606 6.4652576 12.8252525 + H 7.8927670 6.1594419 12.8379345 + H 6.6557341 6.7064552 13.7529297 + O 7.8347015 12.4015942 13.4214668 + H 8.2893505 11.7033844 13.9744577 + H 8.0429525 12.2494116 12.4553022 + O 11.1863594 14.4261112 7.0703359 + H 10.6251230 13.6457233 7.3460369 + H 10.8703861 14.7678089 6.1852350 + O 9.6808100 12.0016727 10.9267702 + H 10.4743671 12.2247238 11.4929123 + H 9.8577757 11.1561260 10.4230509 + O 5.1704950 9.8112965 4.2831526 + H 5.4855833 10.0585594 5.1994386 + H 4.2114816 10.0744705 4.1781149 + O 6.3588710 8.8938408 11.9497442 + H 6.5783596 7.9304953 12.1039867 + H 5.9169908 9.2696142 12.7643223 + O 12.6443748 10.9986916 8.5599728 + H 13.1764126 10.5182304 9.2571774 + H 12.9696074 11.9412022 8.4831791 + O 5.7784362 11.1746607 6.7265511 + H 5.0428190 11.2959433 7.3930035 + H 6.6471148 11.0543518 7.2070971 + O 9.0890722 12.7293386 7.4058762 + H 8.8168774 11.7740908 7.2900691 + H 8.5016670 13.3135719 6.8458519 + O 13.8238163 13.7845688 7.9745941 + H 12.8882151 14.1036015 7.8233652 + H 14.0013447 13.7259970 8.9569654 + F2 4.6117450 5.3576982 5.5462047 + F3 9.4316908 7.1106070 8.0992188 + &END COORD + &KIND F3 + ELEMENT FE + &END KIND + &KIND F2 + ELEMENT FE + &END KIND + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE_NAME ../sample_psf/topo.psf + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-12/Si_tersoff.inp b/tests/Fist/regtest-12/Si_tersoff.inp index 9ce4e7de5f..be3ccc4583 100644 --- a/tests/Fist/regtest-12/Si_tersoff.inp +++ b/tests/Fist/regtest-12/Si_tersoff.inp @@ -2,106 +2,108 @@ PROJECT Si_tersoff RUN_TYPE cell_opt &END GLOBAL + &MOTION &CELL_OPT - TYPE GEO_OPT - OPTIMIZER CG - MAX_ITER 20 EXTERNAL_PRESSURE [kbar] 100.0 MAX_DR 0.02 - RMS_DR 0.01 MAX_FORCE 0.002 + MAX_ITER 20 + OPTIMIZER CG + RMS_DR 0.01 RMS_FORCE 0.001 + TYPE GEO_OPT &CG &LINE_SEARCH TYPE 2PNT &2PNT - &END - &END - &END - &END + &END 2PNT + &END LINE_SEARCH + &END CG + &END CELL_OPT &GEO_OPT MAX_ITER 300 MINIMIZER BFGS - &END + &END GEO_OPT &MD ENSEMBLE NVT STEPS 2000 - TIMESTEP 1.0 TEMPERATURE 300.0 - &THERMOSTAT - TYPE CSVR - &CSVR - TIMECON 50. - &END - &END + TIMESTEP 1.0 &BAROSTAT - PRESSURE 1.0 - &END + PRESSURE 1.0 + &END BAROSTAT &PRINT - &PROGRAM_RUN_INFO - &EACH - MD 10 - &END - &END - &ENERGY - &EACH - MD 10 - &END - &END - &END + &ENERGY + &EACH + MD 10 + &END EACH + &END ENERGY + &PROGRAM_RUN_INFO + &EACH + MD 10 + &END EACH + &END PROGRAM_RUN_INFO + &END PRINT + &THERMOSTAT + TYPE CSVR + &CSVR + TIMECON 50. + &END CSVR + &END THERMOSTAT &END MD &PRINT - &STRESS LOW + &CELL + &EACH + MD 10 + &END EACH + &END CELL + &RESTART + &EACH + MD 10 + &END EACH + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &STRESS LOW FILENAME STRESS &END STRESS - &TRAJECTORY - &EACH - MD 10 - &END - &END - &VELOCITIES OFF - &END - &RESTART - &EACH - MD 10 - &END - &END - &RESTART_HISTORY OFF - &END - &CELL - &EACH - MD 10 - &END - &END - &END + &TRAJECTORY + &EACH + MD 10 + &END EACH + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT &END MOTION + &FORCE_EVAL - STRESS_TENSOR ANALYTICAL METHOD FIST + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD - &SPLINE - EPS_SPLINE 1.E-6 - &END &NONBONDED &TERSOFF + A 1.8308E3 + ALPHA 0.00 ATOMS Si Si - A 1.8308E3 - B 4.7118E2 - lambda1 2.4799 - lambda2 1.7322 - alpha 0.00 - beta 1.0999E-6 - n 7.8734E-1 - c 1.0039E5 - d 1.6218E1 - h -5.9826E-1 - lambda3 1.7322 - bigR 2.85 - bigD 0.15 + B 4.7118E2 + BETA 1.0999E-6 + BIGD 0.15 + BIGR 2.85 + C 1.0039E5 + D 1.6218E1 + H -5.9826E-1 + LAMBDA1 2.4799 + LAMBDA2 1.7322 + LAMBDA3 1.7322 + N 7.8734E-1 &END TERSOFF &END NONBONDED + &SPLINE + EPS_SPLINE 1.E-6 + &END SPLINE &END FORCEFIELD &POISSON &EWALD @@ -110,42 +112,42 @@ &END POISSON &END MM &SUBSYS - &CELL - ABC 8.13214206 8.06814206 8.06814206 - &END CELL - &COORD -Si -9.1822567991031090E-01 9.9037589403214676E-01 -8.6004838111888948E-01 -Si 1.4790278065311226E+00 8.3627251863229501E-01 5.4949562108358191E-02 -Si 1.9251515849118377E+00 -1.1995095949578456E+00 2.3453848654447667E+00 -Si 2.6655531695289786E-01 2.0651827522934623E+00 2.0592742851751593E+00 -Si 3.7882415016832254E+00 1.0289064989255043E+00 -1.0150217636159131E+00 -Si 6.7246333582147937E+00 3.5791144622530315E+00 -7.1730515479889978E-01 -Si 6.5852325833993159E+00 5.0397185145029799E-01 1.4888951822081546E+00 -Si 4.6859924877451880E+00 1.9949614724443803E+00 1.3446556769253937E+00 -Si 5.0871330143033433E-01 4.2420473643248586E+00 5.0771675996083077E-01 -Si 1.4213876644054060E+00 6.4974936911937267E+00 -2.7237321458212188E-01 -Si 2.6225512010738568E+00 4.6149647441523181E+00 1.7144354552601853E+00 -Si -6.8589276972235180E-01 5.1120101593702625E+00 2.6245935634124313E+00 -Si 4.6420239709001541E+00 4.2222116102333969E+00 3.0386641544303539E-01 -Si 5.8342425109761189E+00 6.2863370816080106E+00 1.1779389192549434E+00 -Si 6.0974975186324212E+00 3.0762993897221076E+00 3.0315474527819295E+00 -Si 4.3628242298731115E+00 6.6819480908701490E+00 2.9903623252229767E+00 -Si -3.5635595736485043E-01 -5.5084278320227509E-01 3.3606393436938631E+00 -Si 2.7025250408798818E+00 1.2845566583941785E+00 2.4520355380483716E+00 -Si 2.8252417451827183E+00 4.7171413648631183E-01 4.8020854248183653E+00 -Si 4.8376838390890647E-01 1.6278569205064999E+00 4.6229856607351616E+00 -Si 5.4396859831476103E+00 -8.9383118717876880E-02 4.6447139196303828E+00 -Si 6.0648820793264617E+00 2.1045719912240402E+00 5.3127433682691345E+00 -Si 5.3680933767616690E+00 -8.7508925291976047E-01 7.0356986992332073E+00 -Si 3.7996839674682388E+00 3.2619075956688453E+00 6.1136916133081387E+00 -Si 6.1183809714791448E-01 4.2432624881981802E+00 4.7194718325482494E+00 -Si 2.0272081665292996E+00 6.2871164606768977E+00 4.8667821692187045E+00 -Si 1.4487812271661864E+00 2.8575254607766514E+00 6.7494086641515230E+00 -Si 1.2013659481496564E-01 7.3126179037601169E+00 5.8329849777310816E+00 -Si 2.7456008390747231E+00 3.4075324797544861E+00 3.7072310779200666E+00 -Si 4.8702294430826267E+00 4.7090773140810658E+00 4.2373386805226989E+00 -Si 6.7389681877516487E+00 5.4054148551738566E+00 5.7868225539255453E+00 -Si 3.5116615383666456E+00 5.7514782039142220E+00 6.7183998275311527E+00 - &END COORD + &CELL + ABC 8.13214206 8.06814206 8.06814206 + &END CELL + &COORD + Si -9.1822567991031090E-01 9.9037589403214676E-01 -8.6004838111888948E-01 + Si 1.4790278065311226E+00 8.3627251863229501E-01 5.4949562108358191E-02 + Si 1.9251515849118377E+00 -1.1995095949578456E+00 2.3453848654447667E+00 + Si 2.6655531695289786E-01 2.0651827522934623E+00 2.0592742851751593E+00 + Si 3.7882415016832254E+00 1.0289064989255043E+00 -1.0150217636159131E+00 + Si 6.7246333582147937E+00 3.5791144622530315E+00 -7.1730515479889978E-01 + Si 6.5852325833993159E+00 5.0397185145029799E-01 1.4888951822081546E+00 + Si 4.6859924877451880E+00 1.9949614724443803E+00 1.3446556769253937E+00 + Si 5.0871330143033433E-01 4.2420473643248586E+00 5.0771675996083077E-01 + Si 1.4213876644054060E+00 6.4974936911937267E+00 -2.7237321458212188E-01 + Si 2.6225512010738568E+00 4.6149647441523181E+00 1.7144354552601853E+00 + Si -6.8589276972235180E-01 5.1120101593702625E+00 2.6245935634124313E+00 + Si 4.6420239709001541E+00 4.2222116102333969E+00 3.0386641544303539E-01 + Si 5.8342425109761189E+00 6.2863370816080106E+00 1.1779389192549434E+00 + Si 6.0974975186324212E+00 3.0762993897221076E+00 3.0315474527819295E+00 + Si 4.3628242298731115E+00 6.6819480908701490E+00 2.9903623252229767E+00 + Si -3.5635595736485043E-01 -5.5084278320227509E-01 3.3606393436938631E+00 + Si 2.7025250408798818E+00 1.2845566583941785E+00 2.4520355380483716E+00 + Si 2.8252417451827183E+00 4.7171413648631183E-01 4.8020854248183653E+00 + Si 4.8376838390890647E-01 1.6278569205064999E+00 4.6229856607351616E+00 + Si 5.4396859831476103E+00 -8.9383118717876880E-02 4.6447139196303828E+00 + Si 6.0648820793264617E+00 2.1045719912240402E+00 5.3127433682691345E+00 + Si 5.3680933767616690E+00 -8.7508925291976047E-01 7.0356986992332073E+00 + Si 3.7996839674682388E+00 3.2619075956688453E+00 6.1136916133081387E+00 + Si 6.1183809714791448E-01 4.2432624881981802E+00 4.7194718325482494E+00 + Si 2.0272081665292996E+00 6.2871164606768977E+00 4.8667821692187045E+00 + Si 1.4487812271661864E+00 2.8575254607766514E+00 6.7494086641515230E+00 + Si 1.2013659481496564E-01 7.3126179037601169E+00 5.8329849777310816E+00 + Si 2.7456008390747231E+00 3.4075324797544861E+00 3.7072310779200666E+00 + Si 4.8702294430826267E+00 4.7090773140810658E+00 4.2373386805226989E+00 + Si 6.7389681877516487E+00 5.4054148551738566E+00 5.7868225539255453E+00 + Si 3.5116615383666456E+00 5.7514782039142220E+00 6.7183998275311527E+00 + &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-12/acn-3.inp b/tests/Fist/regtest-12/acn-3.inp index 7ae6a95d0f..0b0aea0515 100644 --- a/tests/Fist/regtest-12/acn-3.inp +++ b/tests/Fist/regtest-12/acn-3.inp @@ -1,75 +1,16 @@ -&FORCE_EVAL - METHOD FIST - &MM - &FORCEFIELD - PARM_FILE_NAME ../sample_pot/acn.pot - PARMTYPE CHM - &CHARGE - ATOM CT - CHARGE -0.479 - &END CHARGE - &CHARGE - ATOM YC - CHARGE 0.481 - &END CHARGE - &CHARGE - ATOM YN - CHARGE -0.532 - &END CHARGE - &CHARGE - ATOM HC - CHARGE 0.177 - &END CHARGE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA .44 - GMAX 32 - O_SPLINE 6 - &END EWALD - &END POISSON - &PRINT - &FF_INFO - SPLINE_DATA - &END - &END - &END MM - &SUBSYS - &CELL - ABC 27.0 27.0 27.0 - &END CELL - &TOPOLOGY - CONNECTIVITY GENERATE - &GENERATE - BONDPARM_FACTOR 1.31 - &END - &DUMP_PDB - &END - &DUMP_PSF - &END - MOL_CHECK - COORD_FILE_NAME ../sample_pdb/acn.pdb - COORDINATE pdb - &END TOPOLOGY - &END SUBSYS - &PRINT - &FORCES - &END - &END PRINT -&END FORCE_EVAL &GLOBAL - PROJECT acn-3 ECHO_INPUT .TRUE. + IOLEVEL LOW + PROJECT acn-3 RUN_TYPE ENERGY_FORCE - IOLEVEL LOW &END GLOBAL + &MOTION &MD ENSEMBLE NPT_I STEPS 5 - TIMESTEP 0.5 TEMPERATURE 300 + TIMESTEP 0.5 &BAROSTAT PRESSURE 0. TIMECON 1000 @@ -77,10 +18,71 @@ &THERMOSTAT &NOSE LENGTH 3 - YOSHIDA 3 - TIMECON 1000 MTS 2 + TIMECON 1000 + YOSHIDA 3 &END NOSE - &END + &END THERMOSTAT &END MD &END MOTION + +&FORCE_EVAL + METHOD FIST + &MM + &FORCEFIELD + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/acn.pot + &CHARGE + ATOM CT + CHARGE -0.479 + &END CHARGE + &CHARGE + ATOM YC + CHARGE 0.481 + &END CHARGE + &CHARGE + ATOM YN + CHARGE -0.532 + &END CHARGE + &CHARGE + ATOM HC + CHARGE 0.177 + &END CHARGE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA .44 + EWALD_TYPE SPME + GMAX 32 + O_SPLINE 6 + &END EWALD + &END POISSON + &PRINT + &FF_INFO + SPLINE_DATA + &END FF_INFO + &END PRINT + &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT + &SUBSYS + &CELL + ABC 27.0 27.0 27.0 + &END CELL + &TOPOLOGY + CONNECTIVITY GENERATE + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/acn.pdb + MOL_CHECK + &DUMP_PDB + &END DUMP_PDB + &DUMP_PSF + &END DUMP_PSF + &GENERATE + BONDPARM_FACTOR 1.31 + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-12/argon_opt_cell.inp b/tests/Fist/regtest-12/argon_opt_cell.inp index 2d6dddc19d..58f2f98ece 100644 --- a/tests/Fist/regtest-12/argon_opt_cell.inp +++ b/tests/Fist/regtest-12/argon_opt_cell.inp @@ -1,163 +1,165 @@ -&FORCE_EVAL - METHOD FIST - &MM - &FORCEFIELD - &SPLINE - EMAX_ACCURACY 500.0 - EMAX_SPLINE 1000.0 - EPS_SPLINE 1.0E-9 - &END - &NONBONDED - &LENNARD-JONES - atoms Ar Ar - EPSILON 119.8 - SIGMA 3.405 - RCUT 11.66 - &END LENNARD-JONES - &END NONBONDED - &CHARGE - ATOM Ar - CHARGE 0.0 - &END CHARGE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE none - &END EWALD - &END POISSON - &PRINT - &FF_INFO - &END - &END - &END MM - &SUBSYS - &CELL - ABC 13.9057 12.9595 13.9676 - &END CELL - &COORD - Ar 0.0 0.0 0.0 - Ar 6.56554 0.0 0.0 - Ar 0.0 3.79061 0.0 - Ar 6.56554 3.79061 0.0 - Ar 0.0 7.58124 0.0 - Ar 6.56554 7.58124 0.0 - Ar 0.0 11.3719 0.0 - Ar 6.56554 11.3719 0.0 - Ar 0.0 0.0 9.28508 - Ar 6.56554 0.0 9.28508 - Ar 0.0 3.79061 9.28508 - Ar 6.56554 3.79061 9.28508 - Ar 0.0 7.58124 9.28508 - Ar 6.56554 7.58124 9.28508 - Ar 0.0 11.3719 9.28508 - Ar 6.56554 11.3719 9.28508 - Ar 3.28277 1.89531 0.0 - Ar 9.84831 1.89531 0.0 - Ar 3.28277 5.68592 0.0 - Ar 9.84831 5.68592 0.0 - Ar 3.28277 9.47654 0.0 - Ar 9.84831 9.47654 0.0 - Ar 3.28277 1.89531 9.28508 - Ar 9.84831 1.89531 9.28508 - Ar 3.28277 5.68592 9.28508 - Ar 9.84831 5.68592 9.28508 - Ar 3.28277 9.47654 9.28508 - Ar 9.84831 9.47654 9.28508 - Ar 2.18851 0.0 3.09502 - Ar 8.75404 0.0 3.09502 - Ar 2.18851 3.79061 3.09502 - Ar 8.75404 3.79061 3.09502 - Ar 2.18851 7.58124 3.09502 - Ar 8.75404 7.58124 3.09502 - Ar 2.18851 11.3719 3.09502 - Ar 8.75404 11.3719 3.09502 - Ar 2.18851 0.0 12.3801 - Ar 8.75404 0.0 12.3801 - Ar 2.18851 3.79061 12.3801 - Ar 8.75404 3.79061 12.3801 - Ar 2.18851 7.58124 12.3801 - Ar 8.75404 7.58124 12.3801 - Ar 2.18851 11.3719 12.3801 - Ar 8.75404 11.3719 12.3801 - Ar 5.47128 1.89531 3.09502 - Ar 12.0368 1.89531 3.09502 - Ar 5.47128 5.68592 3.09502 - Ar 12.0368 5.68592 3.09502 - Ar 5.47128 9.47654 3.09502 - Ar 12.0368 9.47654 3.09502 - Ar 5.47128 1.89531 12.3801 - Ar 12.0368 1.89531 12.3801 - Ar 5.47128 5.68592 12.3801 - Ar 12.0368 5.68592 12.3801 - Ar 5.47128 9.47654 12.3801 - Ar 12.0368 9.47654 12.3801 - Ar 1.09426 1.89531 6.19005 - Ar 7.65982 1.89531 6.19005 - Ar 1.09426 5.68592 6.19005 - Ar 7.65982 5.68592 6.19005 - Ar 1.09426 9.47654 6.19005 - Ar 7.65982 9.47654 6.19005 - Ar 4.37703 0.0 6.19005 - Ar 10.9426 0.0 6.19005 - Ar 4.37703 3.79061 6.19005 - Ar 10.9426 3.79061 6.19005 - Ar 4.37703 7.58124 6.19005 - Ar 10.9426 7.58124 6.19005 - Ar 4.37703 11.3719 6.19005 - Ar 10.9426 11.3719 6.19005 - &END COORD - &TOPOLOGY - CONNECTIVITY OFF - &END TOPOLOGY - &END SUBSYS - STRESS_TENSOR ANALYTICAL -&END FORCE_EVAL &GLOBAL - PRINT_LEVEL low - PROJECT argon_opt_cell - RUN_TYPE CELL_OPT + PRINT_LEVEL low + PROJECT argon_opt_cell + RUN_TYPE CELL_OPT &END GLOBAL + &MOTION - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP 1 - TEMPERATURE 20.0 - &THERMOSTAT - TYPE NOSE - &NOSE - &END NOSE - &END THERMOSTAT - &END MD - &CELL_OPT - TYPE GEO_OPT - OPTIMIZER CG - MAX_ITER 30 - EXTERNAL_PRESSURE 1.0 - MAX_DR 0.02 - RMS_DR 0.01 - MAX_FORCE 0.002 - RMS_FORCE 0.001 - &CG - &LINE_SEARCH - TYPE 2PNT - &2PNT - &END 2PNT - &END LINE_SEARCH - &END CG - &END CELL_OPT - &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 100 - &BFGS - &RESTART off - &END RESTART - &END BFGS - &END GEO_OPT - &PRINT - &RESTART off - &END RESTART - &TRAJECTORY off - &END TRAJECTORY - &END PRINT + &CELL_OPT + EXTERNAL_PRESSURE 1.0 + MAX_DR 0.02 + MAX_FORCE 0.002 + MAX_ITER 30 + OPTIMIZER CG + RMS_DR 0.01 + RMS_FORCE 0.001 + TYPE GEO_OPT + &CG + &LINE_SEARCH + TYPE 2PNT + &2PNT + &END 2PNT + &END LINE_SEARCH + &END CG + &END CELL_OPT + &GEO_OPT + MAX_ITER 100 + OPTIMIZER BFGS + &BFGS + &RESTART off + &END RESTART + &END BFGS + &END GEO_OPT + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE 20.0 + TIMESTEP 1 + &THERMOSTAT + TYPE NOSE + &NOSE + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART off + &END RESTART + &TRAJECTORY off + &END TRAJECTORY + &END PRINT &END MOTION + +&FORCE_EVAL + METHOD FIST + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM Ar + CHARGE 0.0 + &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS Ar Ar + EPSILON 119.8 + RCUT 11.66 + SIGMA 3.405 + &END LENNARD-JONES + &END NONBONDED + &SPLINE + EMAX_ACCURACY 500.0 + EMAX_SPLINE 1000.0 + EPS_SPLINE 1.0E-9 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + EWALD_TYPE none + &END EWALD + &END POISSON + &PRINT + &FF_INFO + &END FF_INFO + &END PRINT + &END MM + &SUBSYS + &CELL + ABC 13.9057 12.9595 13.9676 + &END CELL + &COORD + Ar 0.0 0.0 0.0 + Ar 6.56554 0.0 0.0 + Ar 0.0 3.79061 0.0 + Ar 6.56554 3.79061 0.0 + Ar 0.0 7.58124 0.0 + Ar 6.56554 7.58124 0.0 + Ar 0.0 11.3719 0.0 + Ar 6.56554 11.3719 0.0 + Ar 0.0 0.0 9.28508 + Ar 6.56554 0.0 9.28508 + Ar 0.0 3.79061 9.28508 + Ar 6.56554 3.79061 9.28508 + Ar 0.0 7.58124 9.28508 + Ar 6.56554 7.58124 9.28508 + Ar 0.0 11.3719 9.28508 + Ar 6.56554 11.3719 9.28508 + Ar 3.28277 1.89531 0.0 + Ar 9.84831 1.89531 0.0 + Ar 3.28277 5.68592 0.0 + Ar 9.84831 5.68592 0.0 + Ar 3.28277 9.47654 0.0 + Ar 9.84831 9.47654 0.0 + Ar 3.28277 1.89531 9.28508 + Ar 9.84831 1.89531 9.28508 + Ar 3.28277 5.68592 9.28508 + Ar 9.84831 5.68592 9.28508 + Ar 3.28277 9.47654 9.28508 + Ar 9.84831 9.47654 9.28508 + Ar 2.18851 0.0 3.09502 + Ar 8.75404 0.0 3.09502 + Ar 2.18851 3.79061 3.09502 + Ar 8.75404 3.79061 3.09502 + Ar 2.18851 7.58124 3.09502 + Ar 8.75404 7.58124 3.09502 + Ar 2.18851 11.3719 3.09502 + Ar 8.75404 11.3719 3.09502 + Ar 2.18851 0.0 12.3801 + Ar 8.75404 0.0 12.3801 + Ar 2.18851 3.79061 12.3801 + Ar 8.75404 3.79061 12.3801 + Ar 2.18851 7.58124 12.3801 + Ar 8.75404 7.58124 12.3801 + Ar 2.18851 11.3719 12.3801 + Ar 8.75404 11.3719 12.3801 + Ar 5.47128 1.89531 3.09502 + Ar 12.0368 1.89531 3.09502 + Ar 5.47128 5.68592 3.09502 + Ar 12.0368 5.68592 3.09502 + Ar 5.47128 9.47654 3.09502 + Ar 12.0368 9.47654 3.09502 + Ar 5.47128 1.89531 12.3801 + Ar 12.0368 1.89531 12.3801 + Ar 5.47128 5.68592 12.3801 + Ar 12.0368 5.68592 12.3801 + Ar 5.47128 9.47654 12.3801 + Ar 12.0368 9.47654 12.3801 + Ar 1.09426 1.89531 6.19005 + Ar 7.65982 1.89531 6.19005 + Ar 1.09426 5.68592 6.19005 + Ar 7.65982 5.68592 6.19005 + Ar 1.09426 9.47654 6.19005 + Ar 7.65982 9.47654 6.19005 + Ar 4.37703 0.0 6.19005 + Ar 10.9426 0.0 6.19005 + Ar 4.37703 3.79061 6.19005 + Ar 10.9426 3.79061 6.19005 + Ar 4.37703 7.58124 6.19005 + Ar 10.9426 7.58124 6.19005 + Ar 4.37703 11.3719 6.19005 + Ar 10.9426 11.3719 6.19005 + &END COORD + &TOPOLOGY + CONNECTIVITY OFF + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-12/argon_opt_cell_ks.inp b/tests/Fist/regtest-12/argon_opt_cell_ks.inp index 1fe283e187..16f0605123 100644 --- a/tests/Fist/regtest-12/argon_opt_cell_ks.inp +++ b/tests/Fist/regtest-12/argon_opt_cell_ks.inp @@ -1,24 +1,68 @@ +&GLOBAL + PROJECT argon_opt_cell_ks + RUN_TYPE CELL_OPT +&END GLOBAL + +&MOTION + &CELL_OPT + EXTERNAL_PRESSURE 1.0 + KEEP_ANGLES + MAX_DR 0.02 + MAX_FORCE 0.002 + MAX_ITER 5 + OPTIMIZER CG + RMS_DR 0.01 + RMS_FORCE 0.001 + TYPE GEO_OPT + &CG + &LINE_SEARCH + TYPE 2PNT + &2PNT + &END 2PNT + &END LINE_SEARCH + &END CG + &END CELL_OPT + &GEO_OPT + MAX_ITER 100 + OPTIMIZER BFGS + &BFGS + &END BFGS + &END GEO_OPT + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE 20.0 + TIMESTEP 1 + &THERMOSTAT + TYPE NOSE + &NOSE + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD - &SPLINE - EMAX_ACCURACY 500.0 - EMAX_SPLINE 1000.0 - EPS_SPLINE 1.0E-9 - &END - &NONBONDED - &LENNARD-JONES - atoms Ar Ar - EPSILON 119.8 - SIGMA 3.405 - RCUT 11.66 - &END LENNARD-JONES - &END NONBONDED &CHARGE ATOM Ar CHARGE 0.0 &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS Ar Ar + EPSILON 119.8 + RCUT 11.66 + SIGMA 3.405 + &END LENNARD-JONES + &END NONBONDED + &SPLINE + EMAX_ACCURACY 500.0 + EMAX_SPLINE 1000.0 + EPS_SPLINE 1.0E-9 + &END SPLINE &END FORCEFIELD &POISSON &EWALD @@ -27,129 +71,87 @@ &END POISSON &PRINT &FF_INFO - &END - &END + &END FF_INFO + &END PRINT &END MM &SUBSYS &CELL ABC 13.9057 12.9595 13.9676 &END CELL &COORD - Ar 0.0 0.0 0.0 - Ar 6.56554 0.0 0.0 - Ar 0.0 3.79061 0.0 - Ar 6.56554 3.79061 0.0 - Ar 0.0 7.58124 0.0 - Ar 6.56554 7.58124 0.0 - Ar 0.0 11.3719 0.0 - Ar 6.56554 11.3719 0.0 - Ar 0.0 0.0 9.28508 - Ar 6.56554 0.0 9.28508 - Ar 0.0 3.79061 9.28508 - Ar 6.56554 3.79061 9.28508 - Ar 0.0 7.58124 9.28508 - Ar 6.56554 7.58124 9.28508 - Ar 0.0 11.3719 9.28508 - Ar 6.56554 11.3719 9.28508 - Ar 3.28277 1.89531 0.0 - Ar 9.84831 1.89531 0.0 - Ar 3.28277 5.68592 0.0 - Ar 9.84831 5.68592 0.0 - Ar 3.28277 9.47654 0.0 - Ar 9.84831 9.47654 0.0 - Ar 3.28277 1.89531 9.28508 - Ar 9.84831 1.89531 9.28508 - Ar 3.28277 5.68592 9.28508 - Ar 9.84831 5.68592 9.28508 - Ar 3.28277 9.47654 9.28508 - Ar 9.84831 9.47654 9.28508 - Ar 2.18851 0.0 3.09502 - Ar 8.75404 0.0 3.09502 - Ar 2.18851 3.79061 3.09502 - Ar 8.75404 3.79061 3.09502 - Ar 2.18851 7.58124 3.09502 - Ar 8.75404 7.58124 3.09502 - Ar 2.18851 11.3719 3.09502 - Ar 8.75404 11.3719 3.09502 - Ar 2.18851 0.0 12.3801 - Ar 8.75404 0.0 12.3801 - Ar 2.18851 3.79061 12.3801 - Ar 8.75404 3.79061 12.3801 - Ar 2.18851 7.58124 12.3801 - Ar 8.75404 7.58124 12.3801 - Ar 2.18851 11.3719 12.3801 - Ar 8.75404 11.3719 12.3801 - Ar 5.47128 1.89531 3.09502 - Ar 12.0368 1.89531 3.09502 - Ar 5.47128 5.68592 3.09502 - Ar 12.0368 5.68592 3.09502 - Ar 5.47128 9.47654 3.09502 - Ar 12.0368 9.47654 3.09502 - Ar 5.47128 1.89531 12.3801 - Ar 12.0368 1.89531 12.3801 - Ar 5.47128 5.68592 12.3801 - Ar 12.0368 5.68592 12.3801 - Ar 5.47128 9.47654 12.3801 - Ar 12.0368 9.47654 12.3801 - Ar 1.09426 1.89531 6.19005 - Ar 7.65982 1.89531 6.19005 - Ar 1.09426 5.68592 6.19005 - Ar 7.65982 5.68592 6.19005 - Ar 1.09426 9.47654 6.19005 - Ar 7.65982 9.47654 6.19005 - Ar 4.37703 0.0 6.19005 - Ar 10.9426 0.0 6.19005 - Ar 4.37703 3.79061 6.19005 - Ar 10.9426 3.79061 6.19005 - Ar 4.37703 7.58124 6.19005 - Ar 10.9426 7.58124 6.19005 - Ar 4.37703 11.3719 6.19005 - Ar 10.9426 11.3719 6.19005 + Ar 0.0 0.0 0.0 + Ar 6.56554 0.0 0.0 + Ar 0.0 3.79061 0.0 + Ar 6.56554 3.79061 0.0 + Ar 0.0 7.58124 0.0 + Ar 6.56554 7.58124 0.0 + Ar 0.0 11.3719 0.0 + Ar 6.56554 11.3719 0.0 + Ar 0.0 0.0 9.28508 + Ar 6.56554 0.0 9.28508 + Ar 0.0 3.79061 9.28508 + Ar 6.56554 3.79061 9.28508 + Ar 0.0 7.58124 9.28508 + Ar 6.56554 7.58124 9.28508 + Ar 0.0 11.3719 9.28508 + Ar 6.56554 11.3719 9.28508 + Ar 3.28277 1.89531 0.0 + Ar 9.84831 1.89531 0.0 + Ar 3.28277 5.68592 0.0 + Ar 9.84831 5.68592 0.0 + Ar 3.28277 9.47654 0.0 + Ar 9.84831 9.47654 0.0 + Ar 3.28277 1.89531 9.28508 + Ar 9.84831 1.89531 9.28508 + Ar 3.28277 5.68592 9.28508 + Ar 9.84831 5.68592 9.28508 + Ar 3.28277 9.47654 9.28508 + Ar 9.84831 9.47654 9.28508 + Ar 2.18851 0.0 3.09502 + Ar 8.75404 0.0 3.09502 + Ar 2.18851 3.79061 3.09502 + Ar 8.75404 3.79061 3.09502 + Ar 2.18851 7.58124 3.09502 + Ar 8.75404 7.58124 3.09502 + Ar 2.18851 11.3719 3.09502 + Ar 8.75404 11.3719 3.09502 + Ar 2.18851 0.0 12.3801 + Ar 8.75404 0.0 12.3801 + Ar 2.18851 3.79061 12.3801 + Ar 8.75404 3.79061 12.3801 + Ar 2.18851 7.58124 12.3801 + Ar 8.75404 7.58124 12.3801 + Ar 2.18851 11.3719 12.3801 + Ar 8.75404 11.3719 12.3801 + Ar 5.47128 1.89531 3.09502 + Ar 12.0368 1.89531 3.09502 + Ar 5.47128 5.68592 3.09502 + Ar 12.0368 5.68592 3.09502 + Ar 5.47128 9.47654 3.09502 + Ar 12.0368 9.47654 3.09502 + Ar 5.47128 1.89531 12.3801 + Ar 12.0368 1.89531 12.3801 + Ar 5.47128 5.68592 12.3801 + Ar 12.0368 5.68592 12.3801 + Ar 5.47128 9.47654 12.3801 + Ar 12.0368 9.47654 12.3801 + Ar 1.09426 1.89531 6.19005 + Ar 7.65982 1.89531 6.19005 + Ar 1.09426 5.68592 6.19005 + Ar 7.65982 5.68592 6.19005 + Ar 1.09426 9.47654 6.19005 + Ar 7.65982 9.47654 6.19005 + Ar 4.37703 0.0 6.19005 + Ar 10.9426 0.0 6.19005 + Ar 4.37703 3.79061 6.19005 + Ar 10.9426 3.79061 6.19005 + Ar 4.37703 7.58124 6.19005 + Ar 10.9426 7.58124 6.19005 + Ar 4.37703 11.3719 6.19005 + Ar 10.9426 11.3719 6.19005 &END COORD &TOPOLOGY CONNECTIVITY OFF &END TOPOLOGY &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PROJECT argon_opt_cell_ks - RUN_TYPE CELL_OPT -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP 1 - TEMPERATURE 20.0 - &THERMOSTAT - TYPE NOSE - &NOSE - &END - &END - &END MD - &CELL_OPT - TYPE GEO_OPT - OPTIMIZER CG - KEEP_ANGLES - MAX_ITER 5 - EXTERNAL_PRESSURE 1.0 - MAX_DR 0.02 - RMS_DR 0.01 - MAX_FORCE 0.002 - RMS_FORCE 0.001 - &CG - &LINE_SEARCH - TYPE 2PNT - &2PNT - &END - &END - &END - &END - &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 100 - &BFGS - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-12/argon_opt_cell_md.inp b/tests/Fist/regtest-12/argon_opt_cell_md.inp index e49786c289..99a0b5a269 100644 --- a/tests/Fist/regtest-12/argon_opt_cell_md.inp +++ b/tests/Fist/regtest-12/argon_opt_cell_md.inp @@ -1,24 +1,61 @@ +&GLOBAL + PROJECT argon_opt_cell_md + RUN_TYPE CELL_OPT +&END GLOBAL + +&MOTION + &CELL_OPT + EXTERNAL_PRESSURE [GPa] 1.0 + MAX_DR 0.02 + MAX_FORCE 0.002 + MAX_ITER 5 + OPTIMIZER CG + RMS_DR 0.01 + RMS_FORCE 0.001 + TYPE MD + &CG + &LINE_SEARCH + TYPE 2PNT + &2PNT + &END 2PNT + &END LINE_SEARCH + &END CG + &END CELL_OPT + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE 20.0 + TIMESTEP 1 + &THERMOSTAT + TYPE NOSE + &NOSE + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD - &SPLINE - EMAX_ACCURACY 500.0 - EMAX_SPLINE 1000.0 - EPS_SPLINE 1.0E-9 - &END - &NONBONDED - &LENNARD-JONES - atoms Ar Ar - EPSILON 119.8 - SIGMA 3.405 - RCUT 11.66 - &END LENNARD-JONES - &END NONBONDED &CHARGE ATOM Ar CHARGE 0.0 &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS Ar Ar + EPSILON 119.8 + RCUT 11.66 + SIGMA 3.405 + &END LENNARD-JONES + &END NONBONDED + &SPLINE + EMAX_ACCURACY 500.0 + EMAX_SPLINE 1000.0 + EPS_SPLINE 1.0E-9 + &END SPLINE &END FORCEFIELD &POISSON &EWALD @@ -27,122 +64,87 @@ &END POISSON &PRINT &FF_INFO - &END - &END + &END FF_INFO + &END PRINT &END MM &SUBSYS &CELL ABC 13.9057 12.9595 13.9676 &END CELL &COORD - Ar 0.0 0.0 0.0 - Ar 6.56554 0.0 0.0 - Ar 0.0 3.79061 0.0 - Ar 6.56554 3.79061 0.0 - Ar 0.0 7.58124 0.0 - Ar 6.56554 7.58124 0.0 - Ar 0.0 11.3719 0.0 - Ar 6.56554 11.3719 0.0 - Ar 0.0 0.0 9.28508 - Ar 6.56554 0.0 9.28508 - Ar 0.0 3.79061 9.28508 - Ar 6.56554 3.79061 9.28508 - Ar 0.0 7.58124 9.28508 - Ar 6.56554 7.58124 9.28508 - Ar 0.0 11.3719 9.28508 - Ar 6.56554 11.3719 9.28508 - Ar 3.28277 1.89531 0.0 - Ar 9.84831 1.89531 0.0 - Ar 3.28277 5.68592 0.0 - Ar 9.84831 5.68592 0.0 - Ar 3.28277 9.47654 0.0 - Ar 9.84831 9.47654 0.0 - Ar 3.28277 1.89531 9.28508 - Ar 9.84831 1.89531 9.28508 - Ar 3.28277 5.68592 9.28508 - Ar 9.84831 5.68592 9.28508 - Ar 3.28277 9.47654 9.28508 - Ar 9.84831 9.47654 9.28508 - Ar 2.18851 0.0 3.09502 - Ar 8.75404 0.0 3.09502 - Ar 2.18851 3.79061 3.09502 - Ar 8.75404 3.79061 3.09502 - Ar 2.18851 7.58124 3.09502 - Ar 8.75404 7.58124 3.09502 - Ar 2.18851 11.3719 3.09502 - Ar 8.75404 11.3719 3.09502 - Ar 2.18851 0.0 12.3801 - Ar 8.75404 0.0 12.3801 - Ar 2.18851 3.79061 12.3801 - Ar 8.75404 3.79061 12.3801 - Ar 2.18851 7.58124 12.3801 - Ar 8.75404 7.58124 12.3801 - Ar 2.18851 11.3719 12.3801 - Ar 8.75404 11.3719 12.3801 - Ar 5.47128 1.89531 3.09502 - Ar 12.0368 1.89531 3.09502 - Ar 5.47128 5.68592 3.09502 - Ar 12.0368 5.68592 3.09502 - Ar 5.47128 9.47654 3.09502 - Ar 12.0368 9.47654 3.09502 - Ar 5.47128 1.89531 12.3801 - Ar 12.0368 1.89531 12.3801 - Ar 5.47128 5.68592 12.3801 - Ar 12.0368 5.68592 12.3801 - Ar 5.47128 9.47654 12.3801 - Ar 12.0368 9.47654 12.3801 - Ar 1.09426 1.89531 6.19005 - Ar 7.65982 1.89531 6.19005 - Ar 1.09426 5.68592 6.19005 - Ar 7.65982 5.68592 6.19005 - Ar 1.09426 9.47654 6.19005 - Ar 7.65982 9.47654 6.19005 - Ar 4.37703 0.0 6.19005 - Ar 10.9426 0.0 6.19005 - Ar 4.37703 3.79061 6.19005 - Ar 10.9426 3.79061 6.19005 - Ar 4.37703 7.58124 6.19005 - Ar 10.9426 7.58124 6.19005 - Ar 4.37703 11.3719 6.19005 - Ar 10.9426 11.3719 6.19005 + Ar 0.0 0.0 0.0 + Ar 6.56554 0.0 0.0 + Ar 0.0 3.79061 0.0 + Ar 6.56554 3.79061 0.0 + Ar 0.0 7.58124 0.0 + Ar 6.56554 7.58124 0.0 + Ar 0.0 11.3719 0.0 + Ar 6.56554 11.3719 0.0 + Ar 0.0 0.0 9.28508 + Ar 6.56554 0.0 9.28508 + Ar 0.0 3.79061 9.28508 + Ar 6.56554 3.79061 9.28508 + Ar 0.0 7.58124 9.28508 + Ar 6.56554 7.58124 9.28508 + Ar 0.0 11.3719 9.28508 + Ar 6.56554 11.3719 9.28508 + Ar 3.28277 1.89531 0.0 + Ar 9.84831 1.89531 0.0 + Ar 3.28277 5.68592 0.0 + Ar 9.84831 5.68592 0.0 + Ar 3.28277 9.47654 0.0 + Ar 9.84831 9.47654 0.0 + Ar 3.28277 1.89531 9.28508 + Ar 9.84831 1.89531 9.28508 + Ar 3.28277 5.68592 9.28508 + Ar 9.84831 5.68592 9.28508 + Ar 3.28277 9.47654 9.28508 + Ar 9.84831 9.47654 9.28508 + Ar 2.18851 0.0 3.09502 + Ar 8.75404 0.0 3.09502 + Ar 2.18851 3.79061 3.09502 + Ar 8.75404 3.79061 3.09502 + Ar 2.18851 7.58124 3.09502 + Ar 8.75404 7.58124 3.09502 + Ar 2.18851 11.3719 3.09502 + Ar 8.75404 11.3719 3.09502 + Ar 2.18851 0.0 12.3801 + Ar 8.75404 0.0 12.3801 + Ar 2.18851 3.79061 12.3801 + Ar 8.75404 3.79061 12.3801 + Ar 2.18851 7.58124 12.3801 + Ar 8.75404 7.58124 12.3801 + Ar 2.18851 11.3719 12.3801 + Ar 8.75404 11.3719 12.3801 + Ar 5.47128 1.89531 3.09502 + Ar 12.0368 1.89531 3.09502 + Ar 5.47128 5.68592 3.09502 + Ar 12.0368 5.68592 3.09502 + Ar 5.47128 9.47654 3.09502 + Ar 12.0368 9.47654 3.09502 + Ar 5.47128 1.89531 12.3801 + Ar 12.0368 1.89531 12.3801 + Ar 5.47128 5.68592 12.3801 + Ar 12.0368 5.68592 12.3801 + Ar 5.47128 9.47654 12.3801 + Ar 12.0368 9.47654 12.3801 + Ar 1.09426 1.89531 6.19005 + Ar 7.65982 1.89531 6.19005 + Ar 1.09426 5.68592 6.19005 + Ar 7.65982 5.68592 6.19005 + Ar 1.09426 9.47654 6.19005 + Ar 7.65982 9.47654 6.19005 + Ar 4.37703 0.0 6.19005 + Ar 10.9426 0.0 6.19005 + Ar 4.37703 3.79061 6.19005 + Ar 10.9426 3.79061 6.19005 + Ar 4.37703 7.58124 6.19005 + Ar 10.9426 7.58124 6.19005 + Ar 4.37703 11.3719 6.19005 + Ar 10.9426 11.3719 6.19005 &END COORD &TOPOLOGY CONNECTIVITY OFF &END TOPOLOGY &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PROJECT argon_opt_cell_md - RUN_TYPE CELL_OPT -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP 1 - TEMPERATURE 20.0 - &THERMOSTAT - TYPE NOSE - &NOSE - &END - &END - &END MD - &CELL_OPT - TYPE MD - &CG - &LINE_SEARCH - TYPE 2PNT - &2PNT - &END - &END - &END - OPTIMIZER CG - MAX_ITER 5 - EXTERNAL_PRESSURE [GPa] 1.0 - MAX_DR 0.02 - RMS_DR 0.01 - MAX_FORCE 0.002 - RMS_FORCE 0.001 - &END -&END MOTION diff --git a/tests/Fist/regtest-12/bonded-1.inp b/tests/Fist/regtest-12/bonded-1.inp index 515c457bab..9566fdd73a 100644 --- a/tests/Fist/regtest-12/bonded-1.inp +++ b/tests/Fist/regtest-12/bonded-1.inp @@ -1,48 +1,63 @@ +&GLOBAL + IOLEVEL LOW + PROJECT bonded-1 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 5 + TEMPERATURE 300 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &BOND - ATOMS O H - KIND CUBIC - K 0.2509491125 - R0 1.8204606671 - CS -1.5540701626 - &END BOND &BEND ATOMS H O H + CB -0.3654518386 + K 0.0548441698 KIND CUBIC - K 0.0548441698 - THETA0 1.9395360239 - CB -0.3654518386 + THETA0 1.9395360239 &END BEND + &BOND + ATOMS O H + CS -1.5540701626 + K 0.2509491125 + KIND CUBIC + R0 1.8204606671 + &END BOND &CHARGE ATOM O - CHARGE -0.8335115960 + CHARGE -0.8335115960 &END CHARGE &CHARGE ATOM H - CHARGE 0.4167557980 + CHARGE 0.4167557980 &END CHARGE &NONBONDED &IPBV - atoms O O + ATOMS O O RCUT 7.8 &END IPBV &IPBV - atoms H O + ATOMS H O RCUT 7.8 &END IPBV &IPBV - atoms H H + ATOMS H H RCUT 7.8 &END IPBV &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE NONE ALPHA .2 + EWALD_TYPE NONE GMAX 32 O_SPLINE 4 &END EWALD @@ -50,28 +65,15 @@ &END MM &SUBSYS &CELL - ABC 1.3913964265771618E+01 1.6066468382519595E+01 1.5147609453624620E+01 + ABC 1.3913964265771618E+01 1.6066468382519595E+01 1.5147609453624620E+01 &END CELL &COORD -O -7.2399146161339845E+00 1.8875142883478611E+00 -9.0475130735920413E+00 H2O -H -6.8308247863596447E+00 2.2467751510431020E+00 -8.2226905499832625E+00 H2O -H -8.1882342687583183E+00 1.7093258719274331E+00 -8.9127699422322149E+00 H2O + O -7.2399146161339845E+00 1.8875142883478611E+00 -9.0475130735920413E+00 H2O + H -6.8308247863596447E+00 2.2467751510431020E+00 -8.2226905499832625E+00 H2O + H -8.1882342687583183E+00 1.7093258719274331E+00 -8.9127699422322149E+00 H2O &END COORD &TOPOLOGY CONNECTIVITY GENERATE &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT bonded-1 - IOLEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - STEPS 5 - ENSEMBLE NVE - TIMESTEP 0.5 - TEMPERATURE 300 - &END -&END MOTION diff --git a/tests/Fist/regtest-12/bonded-2.inp b/tests/Fist/regtest-12/bonded-2.inp index 720f43a3a7..ed0f7dc405 100644 --- a/tests/Fist/regtest-12/bonded-2.inp +++ b/tests/Fist/regtest-12/bonded-2.inp @@ -1,47 +1,62 @@ +&GLOBAL + IOLEVEL LOW + PROJECT bonded-2 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 5 + TEMPERATURE 300 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &BOND - ATOMS O H - KIND MORSE - K [hartree] 0.1616657105 [bohr^-1] 1.2580547909 - R0 1.8178259806 - &END BOND &BEND ATOMS H O H + CB -0.3654518386 + K 0.0548441698 KIND CUBIC - K 0.0548441698 - THETA0 1.9395360239 - CB -0.3654518386 + THETA0 1.9395360239 &END BEND + &BOND + ATOMS O H + K [hartree] 0.1616657105 [bohr^-1] 1.2580547909 + KIND MORSE + R0 1.8178259806 + &END BOND &CHARGE ATOM O - CHARGE -0.8335115960 + CHARGE -0.8335115960 &END CHARGE &CHARGE ATOM H - CHARGE 0.4167557980 + CHARGE 0.4167557980 &END CHARGE &NONBONDED &IPBV - atoms O O + ATOMS O O RCUT 7.8 &END IPBV &IPBV - atoms H O + ATOMS H O RCUT 7.8 &END IPBV &IPBV - atoms H H + ATOMS H H RCUT 7.8 &END IPBV &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE NONE ALPHA .2 + EWALD_TYPE NONE GMAX 32 O_SPLINE 4 &END EWALD @@ -49,28 +64,15 @@ &END MM &SUBSYS &CELL - ABC 1.3913964265771618E+01 1.6066468382519595E+01 1.5147609453624620E+01 + ABC 1.3913964265771618E+01 1.6066468382519595E+01 1.5147609453624620E+01 &END CELL &COORD -O -7.2399146161339845E+00 1.8875142883478611E+00 -9.0475130735920413E+00 H2O -H -6.8308247863596447E+00 2.2467751510431020E+00 -8.2226905499832625E+00 H2O -H -8.1882342687583183E+00 1.7093258719274331E+00 -8.9127699422322149E+00 H2O + O -7.2399146161339845E+00 1.8875142883478611E+00 -9.0475130735920413E+00 H2O + H -6.8308247863596447E+00 2.2467751510431020E+00 -8.2226905499832625E+00 H2O + H -8.1882342687583183E+00 1.7093258719274331E+00 -8.9127699422322149E+00 H2O &END COORD &TOPOLOGY CONNECTIVITY GENERATE &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT bonded-2 - IOLEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - STEPS 5 - ENSEMBLE NVE - TIMESTEP 0.5 - TEMPERATURE 300 - &END -&END MOTION diff --git a/tests/Fist/regtest-12/bonded-3.inp b/tests/Fist/regtest-12/bonded-3.inp index 6ea1504e86..a6c3a8b02a 100644 --- a/tests/Fist/regtest-12/bonded-3.inp +++ b/tests/Fist/regtest-12/bonded-3.inp @@ -1,53 +1,68 @@ +&GLOBAL + IOLEVEL LOW + PROJECT bonded-3 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 5 + TEMPERATURE 300 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &BOND - ATOMS O H - KIND CUBIC - K 0.2600775947 - R0 1.8175303335 - CS -1.4698390749 - &END BOND &BEND ATOMS H O H - KIND MIXED_BEND_STRETCH - K 0.0638663692 - THETA0 1.9422501470 - CB -0.3005183383 - R012 1.8175303335 - R032 1.8175303335 - KBS12 0.0200519965 - KBS32 0.0200519965 - KSS 0.0033157690 + CB -0.3005183383 + K 0.0638663692 + KBS12 0.0200519965 + KBS32 0.0200519965 + KIND MIXED_BEND_STRETCH + KSS 0.0033157690 + R012 1.8175303335 + R032 1.8175303335 + THETA0 1.9422501470 &END BEND + &BOND + ATOMS O H + CS -1.4698390749 + K 0.2600775947 + KIND CUBIC + R0 1.8175303335 + &END BOND &CHARGE ATOM O - CHARGE -0.8335115960 + CHARGE -0.8335115960 &END CHARGE &CHARGE ATOM H - CHARGE 0.4167557980 + CHARGE 0.4167557980 &END CHARGE &NONBONDED &IPBV - atoms O O + ATOMS O O RCUT 7.8 &END IPBV &IPBV - atoms H O + ATOMS H O RCUT 7.8 &END IPBV &IPBV - atoms H H + ATOMS H H RCUT 7.8 &END IPBV &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE NONE ALPHA .2 + EWALD_TYPE NONE GMAX 32 O_SPLINE 4 &END EWALD @@ -55,28 +70,15 @@ &END MM &SUBSYS &CELL - ABC 1.3913964265771618E+01 1.6066468382519595E+01 1.5147609453624620E+01 + ABC 1.3913964265771618E+01 1.6066468382519595E+01 1.5147609453624620E+01 &END CELL &COORD -O -7.2399146161339845E+00 1.8875142883478611E+00 -9.0475130735920413E+00 H2O -H -6.8308247863596447E+00 2.2467751510431020E+00 -8.2226905499832625E+00 H2O -H -8.1882342687583183E+00 1.7093258719274331E+00 -8.9127699422322149E+00 H2O + O -7.2399146161339845E+00 1.8875142883478611E+00 -9.0475130735920413E+00 H2O + H -6.8308247863596447E+00 2.2467751510431020E+00 -8.2226905499832625E+00 H2O + H -8.1882342687583183E+00 1.7093258719274331E+00 -8.9127699422322149E+00 H2O &END COORD &TOPOLOGY CONNECTIVITY GENERATE &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT bonded-3 - IOLEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - STEPS 5 - ENSEMBLE NVE - TIMESTEP 0.5 - TEMPERATURE 300 - &END -&END MOTION diff --git a/tests/Fist/regtest-12/ch4legendre.inp b/tests/Fist/regtest-12/ch4legendre.inp index 4ac1c34339..61a1b2b109 100644 --- a/tests/Fist/regtest-12/ch4legendre.inp +++ b/tests/Fist/regtest-12/ch4legendre.inp @@ -1,8 +1,9 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT CH4_Legendre RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD FIST &MM @@ -48,10 +49,10 @@ &END FORCEFIELD &POISSON PERIODIC NONE + POISSON_SOLVER PERIODIC &EWALD EWALD_TYPE NONE &END EWALD - POISSON_SOLVER PERIODIC &END POISSON &PRINT &FF_INFO ON @@ -62,56 +63,56 @@ &END MM &SUBSYS &CELL - ABC 16.D0 16.D0 16.D0 - PERIODIC NONE + ABC 16.D0 16.D0 16.D0 + PERIODIC NONE &END CELL &COORD - C 0.0000000000 0.0000000000 0.0000000000 - H 1.0908182134 0.0000000000 0.0000000000 - H -0.3633843227 1.0285781897 0.0000000000 - H -0.3633992182 -0.5139858842 -0.8907249051 - H -0.3628369795 -0.5145055868 0.8907994993 + C 0.0000000000 0.0000000000 0.0000000000 + H 1.0908182134 0.0000000000 0.0000000000 + H -0.3633843227 1.0285781897 0.0000000000 + H -0.3633992182 -0.5139858842 -0.8907249051 + H -0.3628369795 -0.5145055868 0.8907994993 &END COORD - &VELOCITY - 0.0000000000 0.0000000000 0.0000000000 - 0.0000000000 0.0000000000 0.0000000000 - 0.0000000000 0.0000000000 0.0000000000 - 0.0000000000 0.0000000000 0.0001000000 - 0.0000000000 0.0000000000 -0.0001000000 - &END VELOCITY &TOPOLOGY &GENERATE - &BOND ADD - ATOMS 1 2 + &ANGLE ADD + ATOMS 2 1 3 + &END ANGLE + &ANGLE ADD + ATOMS 2 1 4 + &END ANGLE + &ANGLE ADD + ATOMS 2 1 5 + &END ANGLE + &ANGLE ADD + ATOMS 3 1 4 + &END ANGLE + &ANGLE ADD + ATOMS 3 1 5 + &END ANGLE + &ANGLE ADD + ATOMS 4 1 5 + &END ANGLE + &BOND ADD + ATOMS 1 2 &END BOND - &BOND ADD - ATOMS 1 3 + &BOND ADD + ATOMS 1 3 &END BOND - &BOND ADD - ATOMS 1 4 + &BOND ADD + ATOMS 1 4 &END BOND - &BOND ADD - ATOMS 1 5 + &BOND ADD + ATOMS 1 5 &END BOND - &ANGLE ADD - ATOMS 2 1 3 - &END ANGLE - &ANGLE ADD - ATOMS 2 1 4 - &END ANGLE - &ANGLE ADD - ATOMS 2 1 5 - &END ANGLE - &ANGLE ADD - ATOMS 3 1 4 - &END ANGLE - &ANGLE ADD - ATOMS 3 1 5 - &END ANGLE - &ANGLE ADD - ATOMS 4 1 5 - &END ANGLE &END GENERATE &END TOPOLOGY + &VELOCITY + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0001000000 + 0.0000000000 0.0000000000 -0.0001000000 + &END VELOCITY &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-12/ethene_colv3.inp b/tests/Fist/regtest-12/ethene_colv3.inp index acc748862c..5bbdb13798 100644 --- a/tests/Fist/regtest-12/ethene_colv3.inp +++ b/tests/Fist/regtest-12/ethene_colv3.inp @@ -1,9 +1,38 @@ +&GLOBAL + PROJECT ethene_colv3 + RUN_TYPE md +&END GLOBAL + +&MOTION + &CONSTRAINT + &COLLECTIVE + COLVAR 1 + MOLECULE 1 + TARGET 2.09433 + &END COLLECTIVE + &COLLECTIVE + COLVAR 2 + MOLECULE 1 + TARGET 2.09433 + &END COLLECTIVE + &FIXED_ATOMS + LIST 1 2 + &END FIXED_ATOMS + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 50 + TEMPERATURE 500 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/charmm.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/charmm.pot &CHARGE ATOM CE2 CHARGE -0.42 @@ -15,8 +44,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -26,46 +55,19 @@ &CELL ABC 24.955 24.955 24.955 &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/ethene.pdb - COORDINATE pdb - &END TOPOLOGY &COLVAR &ANGLE ATOMS 6 2 4 - &END - &END + &END ANGLE + &END COLVAR &COLVAR &ANGLE ATOMS 5 1 3 - &END - &END + &END ANGLE + &END COLVAR + &TOPOLOGY + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/ethene.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ethene_colv3 - RUN_TYPE md -&END GLOBAL -&MOTION - &CONSTRAINT - &COLLECTIVE - TARGET 2.09433 - MOLECULE 1 - COLVAR 1 - &END COLLECTIVE - &COLLECTIVE - TARGET 2.09433 - MOLECULE 1 - COLVAR 2 - &END COLLECTIVE - &FIXED_ATOMS - LIST 1 2 - &END - &END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 50 - TIMESTEP 0.5 - TEMPERATURE 500 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-12/interface-2.inp b/tests/Fist/regtest-12/interface-2.inp index fec4f3e5e6..94d0b27e76 100644 --- a/tests/Fist/regtest-12/interface-2.inp +++ b/tests/Fist/regtest-12/interface-2.inp @@ -1,226 +1,228 @@ -&FORCE_EVAL - METHOD FIST - &MM - &PRINT - &FF_INFO - &END - &END - &FORCEFIELD - PARM_FILE_NAME ../sample_pot/acn.pot - PARMTYPE CHM - &SPLINE - EMAX_SPLINE 1000 - &END - &CHARGE - ATOM YC -CHARGE 0.48 - &END CHARGE - &CHARGE - ATOM I1 -CHARGE -1.0 - &END CHARGE - &CHARGE - ATOM CT -CHARGE -0.48 - &END CHARGE - &CHARGE - ATOM YN -CHARGE -0.531 - &END CHARGE - &CHARGE - ATOM HC -CHARGE 0.177 - &END CHARGE - &CHARGE - ATOM TI -CHARGE 2.0824117312 - &END CHARGE - &CHARGE - ATOM O -CHARGE -1.04121 - &END CHARGE - &BOND - ATOMS HC CT - KIND QUARTIC - K 0.3296890432 -0.5218235500 0.4290887413 - R0 2.0715 - &END BOND - &NONBONDED - &LENNARD-JONES - atoms HC O - EPSILON 3.0923 - SIGMA 2.9048921595 - RCUT 15.00 - &END LENNARD-JONES - &LENNARD-JONES - atoms HC TI - EPSILON 1.03869 - SIGMA 2.6129375740 - RCUT 15.00 - &END LENNARD-JONES - &LENNARD-JONES - atoms YC O - EPSILON 1.20623 - SIGMA 4.4230034810 - RCUT 15.00 - &END LENNARD-JONES - &LENNARD-JONES - atoms YC TI - EPSILON 2.97184 - SIGMA 2.6734175168 - RCUT 15.00 - &END LENNARD-JONES - &LENNARD-JONES - atoms YN O - EPSILON 1.47088 - SIGMA 4.3028848872 - RCUT 15.00 - &END LENNARD-JONES - &LENNARD-JONES - atoms YN TI - EPSILON 0.352899 - SIGMA 4.1319025644 - RCUT 15.00 - &END LENNARD-JONES - &LENNARD-JONES - atoms CT O - EPSILON 2.93582 - SIGMA 1.6818063234 - RCUT 15.00 - &END LENNARD-JONES - &LENNARD-JONES - atoms CT TI - EPSILON 3.65529 - SIGMA 4.1347358579 - RCUT 15.00 - &END LENNARD-JONES - &LENNARD-JONES - atoms I1 O - EPSILON 0.0000000 - SIGMA 3.000000000000 - RCUT 1.00 - &END LENNARD-JONES - &LENNARD-JONES - atoms I1 TI - EPSILON 0.0000000 - SIGMA 3.000000000000 - RCUT 1.00 - &END LENNARD-JONES - &WILLIAMS - atoms Ti O - A 196786806.1720000034 - B 5.154639175257731959 - C 146103.0407276 - RCUT 10.0 - &END WILLIAMS - &WILLIAMS - atoms O O - A 137236296.486 - B 4.273504273504273504 - C 350688.130326 - RCUT 10.0 - &END WILLIAMS - &WILLIAMS - atoms Ti Ti - A 361134323.34 - B 6.493506493506493506 - C 60923.637672 - RCUT 10.0 - &END WILLIAMS - &END NONBONDED - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA .35 - GMAX 24 24 40 - &END EWALD - &END POISSON - &END MM - &SUBSYS - &TOPOLOGY - CONNECTIVITY GENERATE - ! check the charges of Ti - &DUMP_PSF - &END - ! CONNECTIVITY PSF - ! CONN_FILE topology.psf - &END - &CELL - ABC 22.692 20.4539964 40.16 - &END CELL - &COORD -Ti 0. 0. -7.583 1 -O -8.036432E-8 1.8385214 -6.85123 4 -YC -11.04517 -10.02431 6.408567 ACN -CT -10.00833 -9.098343 7.020560 ACN -YN -11.96169 -10.54267 5.954522 ACN -HC -9.136765 -9.758293 7.252505 ACN -HC -9.790688 -8.318348 6.329801 ACN -HC -10.40202 -8.723755 7.938682 ACN - &END COORD - &KIND TI - ELEMENT Ti - &END KIND - &KIND I1 - ELEMENT I - MASS 4.0 - &END KIND - &KIND YC - ELEMENT C - &END KIND - &KIND YN - ELEMENT N - &END KIND - &KIND HC - ELEMENT H - &END KIND - &KIND CT - ELEMENT C - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL + PRINT_LEVEL SILENT PROJECT interface-2 RUN_TYPE MD WALLTIME 17000000 - PRINT_LEVEL SILENT &END GLOBAL + &MOTION - &MD + &MD ENSEMBLE NVT STEPS 1 - TIMESTEP 0.5 TEMPERATURE 300.0 + TIMESTEP 0.5 + &PRINT + &ENERGY + &END ENERGY + &END PRINT &THERMOSTAT &NOSE LENGTH 3 - YOSHIDA 3 - TIMECON 2000 MTS 2 + TIMECON 2000 + YOSHIDA 3 &END NOSE - &END - &PRINT - &ENERGY - &END - &END - &END MD - &PRINT - &RESTART_HISTORY OFF - &END + &END THERMOSTAT + &END MD + &PRINT + &FORCES OFF + &END FORCES &RESTART &EACH MD 1000 - &END + &END EACH &END RESTART - &FORCES OFF - &END - &TRAJECTORY - &EACH - MD 200 - &END - &END - &VELOCITIES OFF - &END - &END + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY + &EACH + MD 200 + &END EACH + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT &END MOTION + +&FORCE_EVAL + METHOD FIST + &MM + &FORCEFIELD + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/acn.pot + &BOND + ATOMS HC CT + K 0.3296890432 -0.5218235500 0.4290887413 + KIND QUARTIC + R0 2.0715 + &END BOND + &CHARGE + ATOM YC + CHARGE 0.48 + &END CHARGE + &CHARGE + ATOM I1 + CHARGE -1.0 + &END CHARGE + &CHARGE + ATOM CT + CHARGE -0.48 + &END CHARGE + &CHARGE + ATOM YN + CHARGE -0.531 + &END CHARGE + &CHARGE + ATOM HC + CHARGE 0.177 + &END CHARGE + &CHARGE + ATOM TI + CHARGE 2.0824117312 + &END CHARGE + &CHARGE + ATOM O + CHARGE -1.04121 + &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS HC O + EPSILON 3.0923 + RCUT 15.00 + SIGMA 2.9048921595 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS HC TI + EPSILON 1.03869 + RCUT 15.00 + SIGMA 2.6129375740 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS YC O + EPSILON 1.20623 + RCUT 15.00 + SIGMA 4.4230034810 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS YC TI + EPSILON 2.97184 + RCUT 15.00 + SIGMA 2.6734175168 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS YN O + EPSILON 1.47088 + RCUT 15.00 + SIGMA 4.3028848872 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS YN TI + EPSILON 0.352899 + RCUT 15.00 + SIGMA 4.1319025644 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS CT O + EPSILON 2.93582 + RCUT 15.00 + SIGMA 1.6818063234 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS CT TI + EPSILON 3.65529 + RCUT 15.00 + SIGMA 4.1347358579 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS I1 O + EPSILON 0.0000000 + RCUT 1.00 + SIGMA 3.000000000000 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS I1 TI + EPSILON 0.0000000 + RCUT 1.00 + SIGMA 3.000000000000 + &END LENNARD-JONES + &WILLIAMS + A 196786806.1720000034 + ATOMS Ti O + B 5.154639175257731959 + C 146103.0407276 + RCUT 10.0 + &END WILLIAMS + &WILLIAMS + A 137236296.486 + ATOMS O O + B 4.273504273504273504 + C 350688.130326 + RCUT 10.0 + &END WILLIAMS + &WILLIAMS + A 361134323.34 + ATOMS Ti Ti + B 6.493506493506493506 + C 60923.637672 + RCUT 10.0 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_SPLINE 1000 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA .35 + EWALD_TYPE spme + GMAX 24 24 40 + &END EWALD + &END POISSON + &PRINT + &FF_INFO + &END FF_INFO + &END PRINT + &END MM + &SUBSYS + &CELL + ABC 22.692 20.4539964 40.16 + &END CELL + &COORD + Ti 0. 0. -7.583 1 + O -8.036432E-8 1.8385214 -6.85123 4 + YC -11.04517 -10.02431 6.408567 ACN + CT -10.00833 -9.098343 7.020560 ACN + YN -11.96169 -10.54267 5.954522 ACN + HC -9.136765 -9.758293 7.252505 ACN + HC -9.790688 -8.318348 6.329801 ACN + HC -10.40202 -8.723755 7.938682 ACN + &END COORD + &KIND TI + ELEMENT Ti + &END KIND + &KIND I1 + ELEMENT I + MASS 4.0 + &END KIND + &KIND YC + ELEMENT C + &END KIND + &KIND YN + ELEMENT N + &END KIND + &KIND HC + ELEMENT H + &END KIND + &KIND CT + ELEMENT C + &END KIND + &TOPOLOGY + CONNECTIVITY GENERATE + ! check the charges of Ti + &DUMP_PSF + &END DUMP_PSF + ! CONNECTIVITY PSF + ! CONN_FILE topology.psf + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-12/interface.inp b/tests/Fist/regtest-12/interface.inp index 9ba7727f4d..b231aeba30 100644 --- a/tests/Fist/regtest-12/interface.inp +++ b/tests/Fist/regtest-12/interface.inp @@ -1,226 +1,228 @@ -&FORCE_EVAL - METHOD FIST - &MM - &PRINT - &FF_INFO - &END - &END - &FORCEFIELD - PARM_FILE_NAME ../sample_pot/acn.pot - PARMTYPE CHM - &SPLINE - EMAX_SPLINE 1000 - &END - &CHARGE - ATOM YC -CHARGE 0.48 - &END CHARGE - &CHARGE - ATOM I1 -CHARGE -1.0 - &END CHARGE - &CHARGE - ATOM CT -CHARGE -0.48 - &END CHARGE - &CHARGE - ATOM YN -CHARGE -0.531 - &END CHARGE - &CHARGE - ATOM HC -CHARGE 0.177 - &END CHARGE - &CHARGE - ATOM TI -CHARGE 2.0824117312 - &END CHARGE - &CHARGE - ATOM O -CHARGE -1.04121 - &END CHARGE - &BOND - ATOMS HC CT - KIND QUARTIC - K 0.3296890432 -0.5218235500 0.4290887413 - R0 2.0715 - &END BOND - &NONBONDED - &LENNARD-JONES - atoms HC O - EPSILON 3.0923 - SIGMA 2.9048921595 - RCUT 15.00 - &END LENNARD-JONES - &LENNARD-JONES - atoms HC TI - EPSILON 1.03869 - SIGMA 2.6129375740 - RCUT 15.00 - &END LENNARD-JONES - &LENNARD-JONES - atoms YC O - EPSILON 1.20623 - SIGMA 4.4230034810 - RCUT 15.00 - &END LENNARD-JONES - &LENNARD-JONES - atoms YC TI - EPSILON 2.97184 - SIGMA 2.6734175168 - RCUT 15.00 - &END LENNARD-JONES - &LENNARD-JONES - atoms YN O - EPSILON 1.47088 - SIGMA 4.3028848872 - RCUT 15.00 - &END LENNARD-JONES - &LENNARD-JONES - atoms YN TI - EPSILON 0.352899 - SIGMA 4.1319025644 - RCUT 15.00 - &END LENNARD-JONES - &LENNARD-JONES - atoms CT O - EPSILON 2.93582 - SIGMA 1.6818063234 - RCUT 15.00 - &END LENNARD-JONES - &LENNARD-JONES - atoms CT TI - EPSILON 3.65529 - SIGMA 4.1347358579 - RCUT 15.00 - &END LENNARD-JONES - &LENNARD-JONES - atoms I1 O - EPSILON 0.0000000 - SIGMA 3.000000000000 - RCUT 1.00 - &END LENNARD-JONES - &LENNARD-JONES - atoms I1 TI - EPSILON 0.0000000 - SIGMA 3.000000000000 - RCUT 1.00 - &END LENNARD-JONES - &WILLIAMS - atoms Ti O - A 196786806.1720000034 - B 5.154639175257731959 - C 146103.0407276 - RCUT 10.0 - &END WILLIAMS - &WILLIAMS - atoms O O - A 137236296.486 - B 4.273504273504273504 - C 350688.130326 - RCUT 10.0 - &END WILLIAMS - &WILLIAMS - atoms Ti Ti - A 361134323.34 - B 6.493506493506493506 - C 60923.637672 - RCUT 10.0 - &END WILLIAMS - &END NONBONDED - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA .35 - GMAX 24 24 40 - &END EWALD - &END POISSON - &END MM - &SUBSYS - &TOPOLOGY - CONNECTIVITY GENERATE - ! check the charges of Ti - &DUMP_PSF - &END - ! CONNECTIVITY PSF - ! CONN_FILE topology.psf - &END - &CELL - ABC 22.692 20.4539964 40.16 - &END CELL - &COORD -Ti 0. 0. -7.583 1 -O -8.036432E-8 1.8385214 -6.85123 4 -YC -11.04517 -10.02431 6.408567 ACN -CT -10.00833 -9.098343 7.020560 ACN -YN -11.96169 -10.54267 5.954522 ACN -HC -9.136765 -9.758293 7.252505 ACN -HC -9.790688 -8.318348 6.329801 ACN -HC -10.40202 -8.723755 7.938682 ACN - &END COORD - &KIND TI - ELEMENT Ti - &END KIND - &KIND I1 - ELEMENT I - MASS 4.0 - &END KIND - &KIND YC - ELEMENT C - &END KIND - &KIND YN - ELEMENT N - &END KIND - &KIND HC - ELEMENT H - &END KIND - &KIND CT - ELEMENT C - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL + PRINT_LEVEL LOW PROJECT interface RUN_TYPE MD WALLTIME 17000000 - PRINT_LEVEL LOW &END GLOBAL + &MOTION - &MD + &MD ENSEMBLE NVT STEPS 1 - TIMESTEP 0.5 TEMPERATURE 300.0 + TIMESTEP 0.5 + &PRINT + &ENERGY + &END ENERGY + &END PRINT &THERMOSTAT &NOSE LENGTH 3 - YOSHIDA 3 - TIMECON 2000 MTS 2 + TIMECON 2000 + YOSHIDA 3 &END NOSE - &END - &PRINT - &ENERGY - &END - &END - &END MD - &PRINT - &RESTART_HISTORY OFF - &END + &END THERMOSTAT + &END MD + &PRINT + &FORCES OFF + &END FORCES &RESTART &EACH MD 1000 - &END + &END EACH &END RESTART - &FORCES OFF - &END - &TRAJECTORY - &EACH - MD 200 - &END - &END - &VELOCITIES OFF - &END - &END + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY + &EACH + MD 200 + &END EACH + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT &END MOTION + +&FORCE_EVAL + METHOD FIST + &MM + &FORCEFIELD + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/acn.pot + &BOND + ATOMS HC CT + K 0.3296890432 -0.5218235500 0.4290887413 + KIND QUARTIC + R0 2.0715 + &END BOND + &CHARGE + ATOM YC + CHARGE 0.48 + &END CHARGE + &CHARGE + ATOM I1 + CHARGE -1.0 + &END CHARGE + &CHARGE + ATOM CT + CHARGE -0.48 + &END CHARGE + &CHARGE + ATOM YN + CHARGE -0.531 + &END CHARGE + &CHARGE + ATOM HC + CHARGE 0.177 + &END CHARGE + &CHARGE + ATOM TI + CHARGE 2.0824117312 + &END CHARGE + &CHARGE + ATOM O + CHARGE -1.04121 + &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS HC O + EPSILON 3.0923 + RCUT 15.00 + SIGMA 2.9048921595 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS HC TI + EPSILON 1.03869 + RCUT 15.00 + SIGMA 2.6129375740 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS YC O + EPSILON 1.20623 + RCUT 15.00 + SIGMA 4.4230034810 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS YC TI + EPSILON 2.97184 + RCUT 15.00 + SIGMA 2.6734175168 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS YN O + EPSILON 1.47088 + RCUT 15.00 + SIGMA 4.3028848872 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS YN TI + EPSILON 0.352899 + RCUT 15.00 + SIGMA 4.1319025644 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS CT O + EPSILON 2.93582 + RCUT 15.00 + SIGMA 1.6818063234 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS CT TI + EPSILON 3.65529 + RCUT 15.00 + SIGMA 4.1347358579 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS I1 O + EPSILON 0.0000000 + RCUT 1.00 + SIGMA 3.000000000000 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS I1 TI + EPSILON 0.0000000 + RCUT 1.00 + SIGMA 3.000000000000 + &END LENNARD-JONES + &WILLIAMS + A 196786806.1720000034 + ATOMS Ti O + B 5.154639175257731959 + C 146103.0407276 + RCUT 10.0 + &END WILLIAMS + &WILLIAMS + A 137236296.486 + ATOMS O O + B 4.273504273504273504 + C 350688.130326 + RCUT 10.0 + &END WILLIAMS + &WILLIAMS + A 361134323.34 + ATOMS Ti Ti + B 6.493506493506493506 + C 60923.637672 + RCUT 10.0 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_SPLINE 1000 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA .35 + EWALD_TYPE spme + GMAX 24 24 40 + &END EWALD + &END POISSON + &PRINT + &FF_INFO + &END FF_INFO + &END PRINT + &END MM + &SUBSYS + &CELL + ABC 22.692 20.4539964 40.16 + &END CELL + &COORD + Ti 0. 0. -7.583 1 + O -8.036432E-8 1.8385214 -6.85123 4 + YC -11.04517 -10.02431 6.408567 ACN + CT -10.00833 -9.098343 7.020560 ACN + YN -11.96169 -10.54267 5.954522 ACN + HC -9.136765 -9.758293 7.252505 ACN + HC -9.790688 -8.318348 6.329801 ACN + HC -10.40202 -8.723755 7.938682 ACN + &END COORD + &KIND TI + ELEMENT Ti + &END KIND + &KIND I1 + ELEMENT I + MASS 4.0 + &END KIND + &KIND YC + ELEMENT C + &END KIND + &KIND YN + ELEMENT N + &END KIND + &KIND HC + ELEMENT H + &END KIND + &KIND CT + ELEMENT C + &END KIND + &TOPOLOGY + CONNECTIVITY GENERATE + ! check the charges of Ti + &DUMP_PSF + &END DUMP_PSF + ! CONNECTIVITY PSF + ! CONN_FILE topology.psf + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-12/mfi.inp b/tests/Fist/regtest-12/mfi.inp index b2fd67c379..289956662e 100644 --- a/tests/Fist/regtest-12/mfi.inp +++ b/tests/Fist/regtest-12/mfi.inp @@ -1,27 +1,37 @@ +&GLOBAL + PROJECT mfi + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + STEPS 20 + TEMPERATURE 300 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &BOND - ATOMS Si O - KIND HARMONIC - K 0.5 - R0 [angstrom] 1.59 - &END BOND - &BEND ATOMS Si O Si - KIND HARMONIC K 0.0 + KIND HARMONIC THETA0 0.0 &END BEND &BEND ATOMS O Si O - KIND HARMONIC K 0.0 + KIND HARMONIC THETA0 0.0 &END BEND - + &BOND + ATOMS Si O + K 0.5 + KIND HARMONIC + R0 [angstrom] 1.59 + &END BOND &CHARGE ATOM Si CHARGE 0.0 @@ -30,9 +40,6 @@ ATOM O CHARGE 0.0 &END CHARGE - &SPLINE - R0_NB 0.1 - &END SPLINE &NONBONDED &GENPOT ATOMS Si Si @@ -50,59 +57,51 @@ VARIABLES r &END GENPOT &END NONBONDED + &SPLINE + R0_NB 0.1 + &END SPLINE &END FORCEFIELD - &POISSON &EWALD GMAX 25 &END EWALD &END POISSON &PRINT - &SUBCELL - &END SUBCELL #&NEIGHBOR_LISTS #&END NEIGHBOR_LISTS - &FF_INFO DEBUG + &FF_INFO DEBUG &END FF_INFO + &SUBCELL + &END SUBCELL &END PRINT &END MM - &SUBSYS - &CELL - ABC 20.413734 19.904612 13.453377 - &END CELL - &TOPOLOGY - COORDINATE XYZ - COORD_FILE_NAME ../sample_xyz/mfi.xyz - &GENERATE - CREATE_MOLECULES T - &END GENERATE - &END TOPOLOGY - &PRINT - #&INTERATOMIC_DISTANCES - #&END INTERATOMIC_DISTANCES - #&TOPOLOGY_INFO - # XYZ_INFO T - # GENERATE_INFO F - #&END TOPOLOGY_INFO - #&KINDS - #&END KINDS - &END PRINT - &END SUBSYS &PRINT &FORCES - &EACH - MD 1 - &END + &EACH + MD 1 + &END EACH &END FORCES &END PRINT + &SUBSYS + &CELL + ABC 20.413734 19.904612 13.453377 + &END CELL + &PRINT + #&INTERATOMIC_DISTANCES + #&END INTERATOMIC_DISTANCES + #&TOPOLOGY_INFO + # XYZ_INFO T + # GENERATE_INFO F + #&END TOPOLOGY_INFO + #&KINDS + #&END KINDS + &END PRINT + &TOPOLOGY + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/mfi.xyz + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT mfi - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - STEPS 20 - TEMPERATURE 300 - &END -&END MOTION diff --git a/tests/Fist/regtest-12/mfi_geo.inp b/tests/Fist/regtest-12/mfi_geo.inp index cce944e18a..59354ed47e 100644 --- a/tests/Fist/regtest-12/mfi_geo.inp +++ b/tests/Fist/regtest-12/mfi_geo.inp @@ -1,27 +1,38 @@ +&GLOBAL + PROJECT mfi_geo + RUN_TYPE GEO_OPT + SAVE_MEM +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + MINIMIZER CG + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &BOND - ATOMS Si O - KIND HARMONIC - K 0.5 - R0 [angstrom] 1.59 - &END BOND - &BEND ATOMS Si O Si - KIND HARMONIC K 0.0 + KIND HARMONIC THETA0 0.0 &END BEND &BEND ATOMS O Si O - KIND HARMONIC K 0.0 + KIND HARMONIC THETA0 0.0 &END BEND - + &BOND + ATOMS Si O + K 0.5 + KIND HARMONIC + R0 [angstrom] 1.59 + &END BOND &CHARGE ATOM Si CHARGE 0.0 @@ -30,9 +41,6 @@ ATOM O CHARGE 0.0 &END CHARGE - &SPLINE - R0_NB 0.1 - &END SPLINE &NONBONDED &GENPOT ATOMS Si Si @@ -50,60 +58,51 @@ VARIABLES r &END GENPOT &END NONBONDED + &SPLINE + R0_NB 0.1 + &END SPLINE &END FORCEFIELD - &POISSON &EWALD GMAX 25 &END EWALD &END POISSON &PRINT - &SUBCELL - &END SUBCELL #&NEIGHBOR_LISTS #&END NEIGHBOR_LISTS - &FF_INFO DEBUG + &FF_INFO DEBUG &END FF_INFO + &SUBCELL + &END SUBCELL &END PRINT &END MM - &SUBSYS - &CELL - ABC 20.413734 19.904612 13.453377 - &END CELL - &TOPOLOGY - COORDINATE XYZ - COORD_FILE_NAME ../sample_xyz/mfi.xyz - &GENERATE - CREATE_MOLECULES T - &END GENERATE - &END TOPOLOGY - &PRINT - #&INTERATOMIC_DISTANCES - #&END INTERATOMIC_DISTANCES - #&TOPOLOGY_INFO - # XYZ_INFO T - # GENERATE_INFO F - #&END TOPOLOGY_INFO - #&KINDS - #&END KINDS - &END PRINT - &END SUBSYS &PRINT &FORCES - &EACH - MD 1 - &END + &EACH + MD 1 + &END EACH &END FORCES &END PRINT + &SUBSYS + &CELL + ABC 20.413734 19.904612 13.453377 + &END CELL + &PRINT + #&INTERATOMIC_DISTANCES + #&END INTERATOMIC_DISTANCES + #&TOPOLOGY_INFO + # XYZ_INFO T + # GENERATE_INFO F + #&END TOPOLOGY_INFO + #&KINDS + #&END KINDS + &END PRINT + &TOPOLOGY + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/mfi.xyz + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT mfi_geo - RUN_TYPE GEO_OPT - SAVE_MEM -&END GLOBAL -&MOTION - &GEO_OPT - MINIMIZER CG - MAX_ITER 2 - &END GEO_OPT -&END MOTION diff --git a/tests/Fist/regtest-12/mfi_geo2.inp b/tests/Fist/regtest-12/mfi_geo2.inp index 93569ccec3..faa36de1cd 100644 --- a/tests/Fist/regtest-12/mfi_geo2.inp +++ b/tests/Fist/regtest-12/mfi_geo2.inp @@ -1,27 +1,46 @@ +&GLOBAL + PROJECT mfi_geo2 + RUN_TYPE GEO_OPT + SAVE_MEM +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 4 + MINIMIZER CG + &END GEO_OPT + &PRINT + &TRAJECTORY + FORMAT DCD + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &BOND - ATOMS Si O - KIND HARMONIC - K 0.5 - R0 [angstrom] 1.59 - &END BOND - &BEND ATOMS Si O Si - KIND HARMONIC K 0.0 + KIND HARMONIC THETA0 0.0 &END BEND &BEND ATOMS O Si O - KIND HARMONIC K 0.0 + KIND HARMONIC THETA0 0.0 &END BEND - + &BOND + ATOMS Si O + K 0.5 + KIND HARMONIC + R0 [angstrom] 1.59 + &END BOND &CHARGE ATOM Si CHARGE 0.0 @@ -30,9 +49,6 @@ ATOM O CHARGE 0.0 &END CHARGE - &SPLINE - R0_NB 0.1 - &END SPLINE &NONBONDED &GENPOT ATOMS Si Si @@ -50,65 +66,48 @@ VARIABLES r &END GENPOT &END NONBONDED + &SPLINE + R0_NB 0.1 + &END SPLINE &END FORCEFIELD - &POISSON &EWALD GMAX 25 &END EWALD &END POISSON &PRINT - &SUBCELL - &END SUBCELL #&NEIGHBOR_LISTS #&END NEIGHBOR_LISTS - &FF_INFO DEBUG + &FF_INFO DEBUG &END FF_INFO + &SUBCELL + &END SUBCELL &END PRINT &END MM - &SUBSYS - &CELL - ABC 20.413734 19.904612 13.453377 - &END CELL - &TOPOLOGY - COORDINATE XYZ - COORD_FILE_NAME ../sample_xyz/mfi.xyz - &GENERATE - CREATE_MOLECULES T - &END GENERATE - &END TOPOLOGY - &PRINT - #&INTERATOMIC_DISTANCES - #&END INTERATOMIC_DISTANCES - #&TOPOLOGY_INFO - # XYZ_INFO T - # GENERATE_INFO F - #&END TOPOLOGY_INFO - #&KINDS - #&END KINDS - &END PRINT - &END SUBSYS &PRINT &FORCES &END FORCES &END PRINT + &SUBSYS + &CELL + ABC 20.413734 19.904612 13.453377 + &END CELL + &PRINT + #&INTERATOMIC_DISTANCES + #&END INTERATOMIC_DISTANCES + #&TOPOLOGY_INFO + # XYZ_INFO T + # GENERATE_INFO F + #&END TOPOLOGY_INFO + #&KINDS + #&END KINDS + &END PRINT + &TOPOLOGY + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/mfi.xyz + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT mfi_geo2 - RUN_TYPE GEO_OPT - SAVE_MEM -&END GLOBAL -&MOTION - &GEO_OPT - MINIMIZER CG - MAX_ITER 4 - &END GEO_OPT - &PRINT - &TRAJECTORY - &EACH - MD 1 - &END - FORMAT DCD - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-12/mfi_geo3.inp b/tests/Fist/regtest-12/mfi_geo3.inp index d6bdf4af4d..53255c8c2f 100644 --- a/tests/Fist/regtest-12/mfi_geo3.inp +++ b/tests/Fist/regtest-12/mfi_geo3.inp @@ -1,27 +1,46 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT mfi_geo3 + RUN_TYPE GEO_OPT + SAVE_MEM +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 40 + MINIMIZER CG + &CG + &LINE_SEARCH + TYPE 2PNT + &2PNT + &END 2PNT + &END LINE_SEARCH + &END CG + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &BOND - ATOMS Si O - KIND HARMONIC - K 0.5 - R0 [angstrom] 1.59 - &END BOND - &BEND ATOMS Si O Si - KIND HARMONIC K 0.0 + KIND HARMONIC THETA0 0.0 &END BEND &BEND ATOMS O Si O - KIND HARMONIC K 0.0 + KIND HARMONIC THETA0 0.0 &END BEND - + &BOND + ATOMS Si O + K 0.5 + KIND HARMONIC + R0 [angstrom] 1.59 + &END BOND &CHARGE ATOM Si CHARGE 0.0 @@ -30,9 +49,6 @@ ATOM O CHARGE 0.0 &END CHARGE - &SPLINE - R0_NB 0.1 - &END SPLINE &NONBONDED &GENPOT ATOMS Si Si @@ -50,51 +66,34 @@ VARIABLES r &END GENPOT &END NONBONDED + &SPLINE + R0_NB 0.1 + &END SPLINE &END FORCEFIELD - &POISSON &EWALD GMAX 25 &END EWALD &END POISSON &PRINT - &SUBCELL - &END SUBCELL #&NEIGHBOR_LISTS #&END NEIGHBOR_LISTS - &FF_INFO DEBUG + &FF_INFO DEBUG &END FF_INFO + &SUBCELL + &END SUBCELL &END PRINT &END MM &SUBSYS &CELL - ABC 20.413734 19.904612 13.453377 + ABC 20.413734 19.904612 13.453377 &END CELL &TOPOLOGY - COORDINATE XYZ - COORD_FILE_NAME ../sample_xyz/mfi.xyz - &GENERATE - CREATE_MOLECULES T - &END GENERATE + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/mfi.xyz + &GENERATE + CREATE_MOLECULES T + &END GENERATE &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT mfi_geo3 - PRINT_LEVEL LOW - RUN_TYPE GEO_OPT - SAVE_MEM -&END GLOBAL -&MOTION - &GEO_OPT - &CG - &LINE_SEARCH - TYPE 2PNT - &2PNT - &END - &END - &END - MINIMIZER CG - MAX_ITER 40 - &END GEO_OPT -&END MOTION diff --git a/tests/Fist/regtest-12/nh3_4x6_ext.inp b/tests/Fist/regtest-12/nh3_4x6_ext.inp index f527875d82..5bd4432f30 100644 --- a/tests/Fist/regtest-12/nh3_4x6_ext.inp +++ b/tests/Fist/regtest-12/nh3_4x6_ext.inp @@ -1,12 +1,40 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT nh3_4x6_ext + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &G4X6 + ATOMS 1 2 3 4 + DISTANCES 1.9275 1.9275 1.9275 3.1483 3.1483 3.1483 + INTERMOLECULAR + &END G4X6 + &END CONSTRAINT + &MD + ENSEMBLE NVT + STEPS 5 + TEMPERATURE 298 + TIMESTEP 2.5 + &THERMOSTAT + REGION GLOBAL + &NOSE + LENGTH 1 + MTS 2 + TIMECON 500 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &spline - rcut_nb 6.9 - &end - parm_file_name ../sample_pot/charmm.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/charmm.pot &CHARGE ATOM NH3 CHARGE -1.14 @@ -15,11 +43,14 @@ ATOM HC CHARGE 0.38 &END CHARGE + &SPLINE + RCUT_NB 6.9 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .5 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON @@ -29,37 +60,8 @@ ABC 13.858 13.858 13.858 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/NH3.pdb COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/NH3.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT nh3_4x6_ext - PRINT_LEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G4X6 - DISTANCES 1.9275 1.9275 1.9275 3.1483 3.1483 3.1483 - INTERMOLECULAR - ATOMS 1 2 3 4 - &END G4X6 - &END CONSTRAINT - &MD - ENSEMBLE NVT - STEPS 5 - TIMESTEP 2.5 - TEMPERATURE 298 - &THERMOSTAT - REGION GLOBAL - &NOSE - LENGTH 1 - YOSHIDA 3 - TIMECON 500 - MTS 2 - &END NOSE - &END - &END MD -&END MOTION diff --git a/tests/Fist/regtest-12/nh3_4x6_fixd.inp b/tests/Fist/regtest-12/nh3_4x6_fixd.inp index 7a652a6499..59fdf5bc5e 100644 --- a/tests/Fist/regtest-12/nh3_4x6_fixd.inp +++ b/tests/Fist/regtest-12/nh3_4x6_fixd.inp @@ -1,12 +1,52 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT nh3_4x6_fixd + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &FIXED_ATOMS + LIST 1 5 9 13 17 21 25 29 33 37 41 45 49 53 57 61 65 69 73 77 81 85 89 + &END FIXED_ATOMS + &FIXED_ATOMS + LIST 93 97 101 105 109 113 117 121 125 129 133 137 141 145 149 153 157 161 + &END FIXED_ATOMS + &FIXED_ATOMS + LIST 165 169 173 177 181 185 189 193 197 201 205 209 213 217 221 225 229 233 + &END FIXED_ATOMS + &FIXED_ATOMS + LIST 237 241 245 249 253 + &END FIXED_ATOMS + &G4X6 + ATOMS 1 2 3 4 + DISTANCES 1.9275 1.9275 1.9275 3.1483 3.1483 3.1483 + MOLECULE 1 + &END G4X6 + &END CONSTRAINT + &MD + ENSEMBLE NVT + STEPS 5 + TEMPERATURE 298 + TIMESTEP 2.5 + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 1 + MTS 2 + TIMECON 500 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &spline - rcut_nb 6.9 - &end - parm_file_name ../sample_pot/charmm.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/charmm.pot &CHARGE ATOM NH3 CHARGE -1.14 @@ -15,11 +55,14 @@ ATOM HC CHARGE 0.38 &END CHARGE + &SPLINE + RCUT_NB 6.9 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .5 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON @@ -29,49 +72,8 @@ ABC 13.858 13.858 13.858 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/NH3.pdb COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/NH3.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT nh3_4x6_fixd - PRINT_LEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G4X6 - DISTANCES 1.9275 1.9275 1.9275 3.1483 3.1483 3.1483 - MOLECULE 1 - ATOMS 1 2 3 4 - &END G4X6 - &FIXED_ATOMS - LIST 1 5 9 13 17 21 25 29 33 37 41 45 49 53 57 61 65 69 73 77 81 85 89 - &END - &FIXED_ATOMS - LIST 93 97 101 105 109 113 117 121 125 129 133 137 141 145 149 153 157 161 - &END - &FIXED_ATOMS - LIST 165 169 173 177 181 185 189 193 197 201 205 209 213 217 221 225 229 233 - &END - &FIXED_ATOMS - LIST 237 241 245 249 253 - &END - &END CONSTRAINT - &MD - ENSEMBLE NVT - STEPS 5 - TIMESTEP 2.5 - TEMPERATURE 298 - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 1 - YOSHIDA 3 - TIMECON 500 - MTS 2 - &END NOSE - &END - &END MD -&END MOTION diff --git a/tests/Fist/regtest-12/nh3_fixd_x.inp b/tests/Fist/regtest-12/nh3_fixd_x.inp index 432709936f..f0bf6a3d76 100644 --- a/tests/Fist/regtest-12/nh3_fixd_x.inp +++ b/tests/Fist/regtest-12/nh3_fixd_x.inp @@ -1,12 +1,39 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT nh3_fixd_x + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &FIXED_ATOMS + COMPONENTS_TO_FIX X + LIST 1..256 + &END FIXED_ATOMS + &END CONSTRAINT + &MD + ENSEMBLE NVT + STEPS 20 + TEMPERATURE 298 + TIMESTEP 0.5 + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 1 + MTS 2 + TIMECON 500 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &spline - rcut_nb 6.9 - &end - parm_file_name ../sample_pot/charmm.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/charmm.pot &CHARGE ATOM NH3 CHARGE -1.14 @@ -15,11 +42,14 @@ ATOM HC CHARGE 0.38 &END CHARGE + &SPLINE + RCUT_NB 6.9 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .5 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON @@ -29,36 +59,8 @@ ABC 13.858 13.858 13.858 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/NH3.pdb COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/NH3.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT nh3_fixd_x - PRINT_LEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &FIXED_ATOMS - COMPONENTS_TO_FIX X - LIST 1..256 - &END - &END CONSTRAINT - &MD - ENSEMBLE NVT - STEPS 20 - TIMESTEP 0.5 - TEMPERATURE 298 - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 1 - YOSHIDA 3 - TIMECON 500 - MTS 2 - &END NOSE - &END - &END MD -&END MOTION diff --git a/tests/Fist/regtest-12/nh3_fixd_xy.inp b/tests/Fist/regtest-12/nh3_fixd_xy.inp index 0e1a5897a4..f07376da6f 100644 --- a/tests/Fist/regtest-12/nh3_fixd_xy.inp +++ b/tests/Fist/regtest-12/nh3_fixd_xy.inp @@ -1,12 +1,39 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT nh3_fixd_xy + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &FIXED_ATOMS + COMPONENTS_TO_FIX XY + LIST 1..256 + &END FIXED_ATOMS + &END CONSTRAINT + &MD + ENSEMBLE NVT + STEPS 20 + TEMPERATURE 298 + TIMESTEP 0.5 + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 1 + MTS 2 + TIMECON 500 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &spline - rcut_nb 6.9 - &end - parm_file_name ../sample_pot/charmm.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/charmm.pot &CHARGE ATOM NH3 CHARGE -1.14 @@ -15,11 +42,14 @@ ATOM HC CHARGE 0.38 &END CHARGE + &SPLINE + RCUT_NB 6.9 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .5 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON @@ -29,36 +59,8 @@ ABC 13.858 13.858 13.858 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/NH3.pdb COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/NH3.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT nh3_fixd_xy - PRINT_LEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &FIXED_ATOMS - COMPONENTS_TO_FIX XY - LIST 1..256 - &END - &END CONSTRAINT - &MD - ENSEMBLE NVT - STEPS 20 - TIMESTEP 0.5 - TEMPERATURE 298 - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 1 - YOSHIDA 3 - TIMECON 500 - MTS 2 - &END NOSE - &END - &END MD -&END MOTION diff --git a/tests/Fist/regtest-12/nh3_fixd_y.inp b/tests/Fist/regtest-12/nh3_fixd_y.inp index d11e098d00..8f76b1fa08 100644 --- a/tests/Fist/regtest-12/nh3_fixd_y.inp +++ b/tests/Fist/regtest-12/nh3_fixd_y.inp @@ -1,12 +1,39 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT nh3_fixd_y + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &FIXED_ATOMS + COMPONENTS_TO_FIX Y + LIST 1..256 + &END FIXED_ATOMS + &END CONSTRAINT + &MD + ENSEMBLE NVT + STEPS 20 + TEMPERATURE 298 + TIMESTEP 0.5 + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 1 + MTS 2 + TIMECON 500 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &spline - rcut_nb 6.9 - &end - parm_file_name ../sample_pot/charmm.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/charmm.pot &CHARGE ATOM NH3 CHARGE -1.14 @@ -15,11 +42,14 @@ ATOM HC CHARGE 0.38 &END CHARGE + &SPLINE + RCUT_NB 6.9 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .5 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON @@ -29,36 +59,8 @@ ABC 13.858 13.858 13.858 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/NH3.pdb COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/NH3.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT nh3_fixd_y - PRINT_LEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &FIXED_ATOMS - COMPONENTS_TO_FIX Y - LIST 1..256 - &END - &END CONSTRAINT - &MD - ENSEMBLE NVT - STEPS 20 - TIMESTEP 0.5 - TEMPERATURE 298 - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 1 - YOSHIDA 3 - TIMECON 500 - MTS 2 - &END NOSE - &END - &END MD -&END MOTION diff --git a/tests/Fist/regtest-12/nh3_fixd_z.inp b/tests/Fist/regtest-12/nh3_fixd_z.inp index ca60b2664e..3fe98b36bb 100644 --- a/tests/Fist/regtest-12/nh3_fixd_z.inp +++ b/tests/Fist/regtest-12/nh3_fixd_z.inp @@ -1,12 +1,39 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT nh3_fixd_z + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &FIXED_ATOMS + COMPONENTS_TO_FIX Z + LIST 1..256 + &END FIXED_ATOMS + &END CONSTRAINT + &MD + ENSEMBLE NVT + STEPS 20 + TEMPERATURE 298 + TIMESTEP 0.5 + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 1 + MTS 2 + TIMECON 500 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &spline - rcut_nb 6.9 - &end - parm_file_name ../sample_pot/charmm.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/charmm.pot &CHARGE ATOM NH3 CHARGE -1.14 @@ -15,11 +42,14 @@ ATOM HC CHARGE 0.38 &END CHARGE + &SPLINE + RCUT_NB 6.9 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .5 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON @@ -29,36 +59,8 @@ ABC 13.858 13.858 13.858 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/NH3.pdb COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/NH3.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT nh3_fixd_z - PRINT_LEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &FIXED_ATOMS - COMPONENTS_TO_FIX Z - LIST 1..256 - &END - &END CONSTRAINT - &MD - ENSEMBLE NVT - STEPS 20 - TIMESTEP 0.5 - TEMPERATURE 298 - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 1 - YOSHIDA 3 - TIMECON 500 - MTS 2 - &END NOSE - &END - &END MD -&END MOTION diff --git a/tests/Fist/regtest-12/nh3_r4x6_ext.inp b/tests/Fist/regtest-12/nh3_r4x6_ext.inp index cb739fe522..6db4ff16a8 100644 --- a/tests/Fist/regtest-12/nh3_r4x6_ext.inp +++ b/tests/Fist/regtest-12/nh3_r4x6_ext.inp @@ -1,12 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT nh3_r4x6_ext + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &G4X6 + ATOMS 1 2 3 4 + DISTANCES 1.9275 1.9275 1.9275 3.1483 3.1483 3.1483 + INTERMOLECULAR + &RESTRAINT + K [kcalmol*angstrom^-2] 10.0 + &END RESTRAINT + &END G4X6 + &END CONSTRAINT + &MD + ENSEMBLE NVT + STEPS 5 + TEMPERATURE 298 + TIMESTEP 2.5 + &THERMOSTAT + REGION GLOBAL + &NOSE + LENGTH 1 + MTS 2 + TIMECON 500 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &spline - rcut_nb 6.9 - &end - parm_file_name ../sample_pot/charmm.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/charmm.pot &CHARGE ATOM NH3 CHARGE -1.14 @@ -15,11 +46,14 @@ ATOM HC CHARGE 0.38 &END CHARGE + &SPLINE + RCUT_NB 6.9 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .5 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON @@ -29,40 +63,8 @@ ABC 13.858 13.858 13.858 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/NH3.pdb COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/NH3.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT nh3_r4x6_ext - PRINT_LEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G4X6 - DISTANCES 1.9275 1.9275 1.9275 3.1483 3.1483 3.1483 - INTERMOLECULAR - ATOMS 1 2 3 4 - &RESTRAINT - K [kcalmol*angstrom^-2] 10.0 - &END - &END G4X6 - &END CONSTRAINT - &MD - ENSEMBLE NVT - STEPS 5 - TIMESTEP 2.5 - TEMPERATURE 298 - &THERMOSTAT - REGION GLOBAL - &NOSE - LENGTH 1 - YOSHIDA 3 - TIMECON 500 - MTS 2 - &END NOSE - &END - &END MD -&END MOTION diff --git a/tests/Fist/regtest-12/nptf_ortho.inp b/tests/Fist/regtest-12/nptf_ortho.inp index 2bd597c332..6292b289e8 100644 --- a/tests/Fist/regtest-12/nptf_ortho.inp +++ b/tests/Fist/regtest-12/nptf_ortho.inp @@ -1,411 +1,413 @@ +&GLOBAL + IOLEVEL LOW + PROJECT nptf_ortho + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NPT_F + STEPS 20 + TEMPERATURE 310 + TIMESTEP 0.5 + &BAROSTAT + PRESSURE 1.0 + TIMECON 1000 + &END BAROSTAT + &PRINT + &ENERGY + &EACH + MD 20 + &END EACH + &END ENERGY + &END PRINT + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &CELL + &EACH + MD 40 + &END EACH + &END CELL + &FORCES + &EACH + MD 40 + &END EACH + &END FORCES + &RESTART + &EACH + MD 40 + &END EACH + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY + &EACH + MD 40 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD - &SPLINE - EPS_SPLINE 1.E-5 - &END &BOND ATOMS O H + K 0.4544027121 KIND HARMONIC - K 0.4544027121 - R0 1.8247411098 + R0 1.8247411098 &END BOND &BOND ATOMS H H + K 0.0540008776 KIND HARMONIC - K 0.0540008776 - R0 3.0623488049 + R0 3.0623488049 &END BOND &CHARGE ATOM O - CHARGE -0.8251540287 + CHARGE -0.8251540287 &END CHARGE &CHARGE ATOM H - CHARGE 0.4125770143 + CHARGE 0.4125770143 &END CHARGE &NONBONDED &IPBV - atoms O O + ATOMS O O RCUT 7.8 &END IPBV &IPBV - atoms H O + ATOMS H O RCUT 7.8 &END IPBV &IPBV - atoms H H + ATOMS H H RCUT 7.8 &END IPBV &END NONBONDED + &SPLINE + EPS_SPLINE 1.E-5 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .2 - GMAX 32 EWALD_ACCURACY 1.0E-1 + EWALD_TYPE spme + GMAX 32 O_SPLINE 4 &END EWALD &END POISSON &END MM &SUBSYS -# Hayward-Reimers 3x2x2-C2 xl=13.52118 yl=15.61292 zl=14.72000 x-shift= .00000 + # Hayward-Reimers 3x2x2-C2 xl=13.52118 yl=15.61292 zl=14.72000 x-shift= .00000 &CELL ABC 1.3715563069122998E+01 1.5837374323333655E+01 1.4931617534674354E+01 &END CELL - &COORD -O 8.2681683892966973E-01 1.4029934995339690E+00 1.7951662704728535E+00 H2O -H 9.5896463872029836E-01 1.3628446824407388E+00 8.3486570035490859E-01 H2O -H 7.7246252902465395E-02 2.0078178718009050E+00 2.0078189196185989E+00 H2O -O 3.3348524845531200E+00 2.6706086050905662E+00 2.1636289006960232E+00 H2O -H 2.5506948378584173E+00 2.0961182755221643E+00 2.0072207636107211E+00 H2O -H 4.0905071139049829E+00 2.3226820958021333E+00 1.6648698127240342E+00 H2O -O 1.4094417110109281E+00 1.2619857749289696E+00 6.0439338442201436E+00 H2O -H 1.3915531790539877E+00 3.6482662866538185E-01 5.6311089365241616E+00 H2O -H 2.2508792199562806E+00 1.6647716241456878E+00 5.6988112980560572E+00 H2O -O 3.7262459753322363E+00 2.5796120210474816E+00 5.1310622165137980E+00 H2O -H 3.5453213054346766E+00 2.5381921182485141E+00 4.2142893918729598E+00 H2O -H 4.5703906646158785E+00 2.1932721588402004E+00 5.3995058851503277E+00 H2O -O 3.1472897300843710E+00 5.2370976412506272E+00 1.3168242213663370E+00 H2O -H 2.3961147238464728E+00 5.6665145737216198E+00 1.9139820126391121E+00 H2O -H 3.1562945024773654E+00 4.3871298813713553E+00 1.7013850952472767E+00 H2O -O 1.1807787776317111E+00 6.5345726075894728E+00 2.6562040962796876E+00 H2O -H 4.0365509775875191E-01 6.0741515845140048E+00 2.3638798178435496E+00 H2O -H 1.0632477763427899E+00 7.4745416341392028E+00 2.4411555824227555E+00 H2O -O 3.7339456217792106E+00 5.2228081826542621E+00 5.8735699302656164E+00 H2O -H 3.8020848753123735E+00 5.2304357926497174E+00 6.8383896718221067E+00 H2O -H 3.7413263702392943E+00 4.3277563485413646E+00 5.5850891862510528E+00 H2O -O 1.4392262515599983E+00 6.6631589830712699E+00 5.5676042962606074E+00 H2O -H 1.4027686100440739E+00 6.5185682824727271E+00 4.6170279306111484E+00 H2O -H 2.3088801350941739E+00 6.3208713638645202E+00 5.8783437449484763E+00 H2O -O 1.2486980485764572E+00 9.2633599625266356E+00 1.7436422387446180E+00 H2O -H 1.3460553553498993E+00 9.1333291067776710E+00 7.7396057784618832E-01 H2O -H 2.0277470172707863E+00 9.9181547271832091E+00 1.9430061689598030E+00 H2O -O 3.5832453141292340E+00 1.0611596484551898E+01 2.4610225383719122E+00 H2O -H 3.6618331615839788E+00 1.0471928439410251E+01 3.4681993825582986E+00 H2O -H 3.5930372664142238E+00 1.1564200307840915E+01 2.1967245351895497E+00 H2O -O 1.0876098311803886E+00 9.1433608546552794E+00 6.6078235350489534E+00 H2O -H 4.2539176117524036E-01 9.5348105707428754E+00 5.9833955283463887E+00 H2O -H 1.1340418350941206E+00 8.1981468784470302E+00 6.2711966950957816E+00 H2O -O 3.4353070439487774E+00 1.0427020937281341E+01 5.2708233893905678E+00 H2O -H 2.7670947730470674E+00 9.9512721215240596E+00 5.8187103703453005E+00 H2O -H 4.1971833195933597E+00 9.9637851339539161E+00 5.7059686808636370E+00 H2O -O 3.5493329819147288E+00 1.3290647104860941E+01 1.5541752496117494E+00 H2O -H 3.4452733722580176E+00 1.3197027014446995E+01 6.1640073725260913E-01 H2O -H 2.7733590198539861E+00 1.3822413232127458E+01 1.7873946752274128E+00 H2O -O 1.2992934104574339E+00 1.4568125604305816E+01 2.5125045170588636E+00 H2O -H 1.1899047261747455E+00 1.4552457952992450E+01 3.5021099760366474E+00 H2O -H 1.0617687465781371E+00 1.5455724758237828E+01 2.3034426967728328E+00 H2O -O 3.6369858343292587E+00 1.3240532262383439E+01 6.3955382896791759E+00 H2O -H 3.6227839503286265E+00 1.3218530773451567E+01 7.3487221545266674E+00 H2O -H 3.4925990209806987E+00 1.2310024130022471E+01 6.0939848406082726E+00 H2O -O 1.3939131883263918E+00 1.4495953737430279E+01 5.2228950655253135E+00 H2O -H 6.1780426605012884E-01 1.3956237114260110E+01 5.6693353369387456E+00 H2O -H 2.2794446682480221E+00 1.4116018539267611E+01 5.5788597675094733E+00 H2O -O 5.7604668746466299E+00 1.1573772188097136E+00 1.1709840581171396E+00 H2O -H 5.6561068432264223E+00 3.5345932734891944E-01 1.6601860378674576E+00 H2O -H 6.5905110699978202E+00 1.6139569504025029E+00 1.5658309263436787E+00 H2O -O 7.9546309026830917E+00 2.3862162214369640E+00 2.2433323324403323E+00 H2O -H 7.9612863062653165E+00 2.4504005449815365E+00 3.2395234732702636E+00 H2O -H 8.7798840596840542E+00 1.9290139110639157E+00 2.0812186364659651E+00 H2O -O 5.9235126924222863E+00 1.5680504034649372E+00 6.0682063171773777E+00 H2O -H 6.0619784743671703E+00 1.5812336345795208E+00 7.0564587553698868E+00 H2O -H 6.7407321944908647E+00 2.0279780611724729E+00 5.6972746310202860E+00 H2O -O 8.1395935407512088E+00 2.7744277849164760E+00 5.0436542891994725E+00 H2O -H 8.8877683460003123E+00 2.1617542491562380E+00 5.3428680247416072E+00 H2O -H 8.3873317108688195E+00 3.7104762042900390E+00 5.3031851531088376E+00 H2O -O 8.2434571748793068E+00 5.1397898358879468E+00 1.4244487484199275E+00 H2O -H 7.4421707941233874E+00 5.4784387402735124E+00 1.8500452170287891E+00 H2O -H 8.1464472228450120E+00 4.1595235629479204E+00 1.6368776026026652E+00 H2O -O 5.6815048447714442E+00 6.3330521513669593E+00 2.0551505933251510E+00 H2O -H 4.9318108274772845E+00 5.8678458610834179E+00 1.5122450853336871E+00 H2O -H 5.6660958945316384E+00 7.2471980505366362E+00 1.7116273301791252E+00 H2O -O 8.1969766759403644E+00 5.4469249060717821E+00 6.0117043578916816E+00 H2O -H 7.3662715347476917E+00 5.8680681332135514E+00 5.7457911645431388E+00 H2O -H 9.0106635302601994E+00 5.8560784081643673E+00 5.6570830699845658E+00 H2O -O 5.7759151280113716E+00 6.6323509771907325E+00 4.7713986753934803E+00 H2O -H 5.7048240278551265E+00 6.4409032073561523E+00 3.7762436661233707E+00 H2O -H 5.1262871796744234E+00 5.9927901359203481E+00 5.1681967630150947E+00 H2O -O 5.3868726975065222E+00 9.0721665587235716E+00 9.7922240767310931E-01 H2O -H 4.7277531793870109E+00 9.5998047999941161E+00 1.5845662012481005E+00 H2O -H 6.1794759264445904E+00 9.5417416932247416E+00 1.3352593018377310E+00 H2O -O 7.5683538139678914E+00 1.0465395093065661E+01 1.8793759603122435E+00 H2O -H 8.4759390166639434E+00 1.0112186535627107E+01 1.7966149515220029E+00 H2O -H 7.7088769535719255E+00 1.1422514859673390E+01 1.5542463153401804E+00 H2O -O 5.6919396706156622E+00 8.8876743113209535E+00 6.2071655965256243E+00 H2O -H 5.9420991234942502E+00 8.0257805298497580E+00 5.8557725367301758E+00 H2O -H 6.3593966370028356E+00 9.5009278886301338E+00 5.6661332245948888E+00 H2O -O 7.5151787570135076E+00 1.0529980985887894E+01 4.7531786377077587E+00 H2O -H 7.9162005469461869E+00 1.0488647913636328E+01 3.8403633217132649E+00 H2O -H 7.6336020027428244E+00 1.1464043104111235E+01 4.9876748096275429E+00 H2O -O 7.9864392536067053E+00 1.3076132098668184E+01 1.3707015354552730E+00 H2O -H 7.2180613543668324E+00 1.3604202753501612E+01 1.6923121271923585E+00 H2O -H 8.7622466791152895E+00 1.3647891711273505E+01 1.6014725976877147E+00 H2O -O 5.7802663495262978E+00 1.4594201320270720E+01 2.3799788134961681E+00 H2O -H 5.7712457818422518E+00 1.4676830607757676E+01 3.3773587480593457E+00 H2O -H 5.0212395240401166E+00 1.4001307194629522E+01 2.3079724129736179E+00 H2O -O 7.8674638104615262E+00 1.3226334031385738E+01 5.6008574510955409E+00 H2O -H 7.8579141279196438E+00 1.3129341505797461E+01 6.6190295069703557E+00 H2O -H 6.9652693823299829E+00 1.3622452793719038E+01 5.4042087432136521E+00 H2O -O 5.6147044648014273E+00 1.4772864475392026E+01 5.2001230626604693E+00 H2O -H 4.8713828491170910E+00 1.4311376585326167E+01 5.7221425709459570E+00 H2O -H 5.7346562409382811E+00 1.5691631905049359E+01 5.5582455447064607E+00 H2O -O 1.0229410974748562E+01 1.0160139543121876E+00 1.4858886834707097E+00 H2O -H 1.0257109961793258E+01 9.5778427143290956E-01 5.1076159530075405E-01 H2O -H 1.0314858754112947E+01 1.2045788549690491E-01 1.8337276949780967E+00 H2O -O 1.2166635912602260E+01 2.7502172605876054E+00 2.4781295984092759E+00 H2O -H 1.2314875555608619E+01 2.6154250108790285E+00 3.4203563983316996E+00 H2O -H 1.1401826948823397E+01 2.1485866398469535E+00 2.1641004218033468E+00 H2O -O 1.0406435076633207E+01 1.2375269055672007E+00 5.7902757417659032E+00 H2O -H 1.0442866638024082E+01 1.2219058541792045E+00 6.7883026016946486E+00 H2O -H 1.1177513919876246E+01 1.6882479044153536E+00 5.5324814916019580E+00 H2O -O 1.2596923746743178E+01 2.6254765051704529E+00 5.1931341403793860E+00 H2O -H 1.3376657896542362E+01 2.0705415784006962E+00 5.5279478155413750E+00 H2O -H 1.2706474236668422E+01 3.5532855153123628E+00 5.4126750432511290E+00 H2O -O 1.2809213296139024E+01 5.2709313988466873E+00 1.5484508558669527E+00 H2O -H 1.2746636063236441E+01 5.3451367499292282E+00 5.4883124536975259E-01 H2O -H 1.2451078700278693E+01 4.4523616472436620E+00 1.8763368067406609E+00 H2O -O 1.0302848755887998E+01 6.8287406625312403E+00 2.2897234523190875E+00 H2O -H 9.7020701834254020E+00 6.1034533306299767E+00 1.8684325533548809E+00 H2O -H 1.1139650246998228E+01 6.3924839700845100E+00 2.1898426821550370E+00 H2O -O 1.2398539999493622E+01 5.3907799616123251E+00 5.8390321192971957E+00 H2O -H 1.1676256427135510E+01 6.0548924328519229E+00 5.6070412644578864E+00 H2O -H 1.3245370618913412E+01 5.8724052486507565E+00 5.7549291455614782E+00 H2O -O 1.0329081599806420E+01 6.8513160003700220E+00 5.0078316561260730E+00 H2O -H 1.0300863565122697E+01 7.0098268852177457E+00 4.0570712851157094E+00 H2O -H 1.0101421535707342E+01 7.7604045929135284E+00 5.3503241688874930E+00 H2O -O 1.0151567207869988E+01 9.4929974200637695E+00 1.4244356146925974E+00 H2O -H 1.0156236272547439E+01 8.6211025321712818E+00 1.8828436414889906E+00 H2O -H 1.0888175209168873E+01 9.9530155715219220E+00 1.8236843950026853E+00 H2O -O 1.2656354358072763E+01 1.0589483271713137E+01 2.6208769622357919E+00 H2O -H 1.3568850357268914E+01 1.0140191253445190E+01 2.4296757993573825E+00 H2O -H 1.2808646712022686E+01 1.1502005047336667E+01 2.1253863237777222E+00 H2O -O 9.7978426707209589E+00 9.3642465747042127E+00 6.0784755992286144E+00 H2O -H 9.7536014236431257E+00 9.3924499796791086E+00 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6.0283779904377646E+00 H2O -O 1.0335071289216879E+01 1.4397757527851850E+01 5.2432111434682485E+00 H2O -H 9.4655236507913845E+00 1.4013110629320233E+01 5.3879666450994810E+00 H2O -H 1.0114944786170120E+01 1.5355968434051164E+01 5.4372613684733571E+00 H2O -O 1.1426749312852718E+00 1.4582171809147191E+00 8.7667989605737908E+00 H2O -H 9.6273659237550080E-01 1.3313045651552420E+00 7.8241590225490976E+00 H2O -H 2.0354499427953936E+00 1.8719315490164872E+00 8.8467247417949118E+00 H2O -O 3.6403084352498865E+00 2.3856158839813033E+00 9.4076581621106836E+00 H2O -H 3.6599909803460595E+00 2.3256933613419832E+00 1.0359586776907268E+01 H2O -H 4.5175383360335744E+00 2.2865517315253254E+00 9.1030272352169099E+00 H2O -O 1.2380793980452338E+00 1.4076715846714647E+00 1.3630108704241254E+01 H2O -H 3.0801159598465561E-01 1.7525533771912212E+00 1.3609632155697472E+01 H2O -H 1.1858355864088963E+00 4.8715155866679971E-01 1.3418112598161791E+01 H2O -O 3.3175435326985840E+00 2.4929175049142418E+00 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6.5763178929270776E+00 9.7456671534784540E+00 H2O + H 1.0174635330229895E+01 6.5110091218677164E+00 1.0699949305147811E+01 H2O + H 1.0287550938236727E+01 7.6064861981210292E+00 9.5329549577000456E+00 H2O + O 1.2495511962806155E+01 5.2517077760881739E+00 1.3765925775361618E+01 H2O + H 1.2396309578098803E+01 4.3054567850334182E+00 1.3536581660488796E+01 H2O + H 1.3350391985433534E+01 5.6042239182792954E+00 1.3360926536724815E+01 H2O + O 1.0186506390040353E+01 6.4616918944030255E+00 1.2691356242183666E+01 H2O + H 1.1000666880160891E+01 6.1401424222669130E+00 1.3026930525468291E+01 H2O + H 1.0034104718306649E+01 7.4248429329038563E+00 1.2951244826214886E+01 H2O + O 1.0221540870231747E+01 9.4724180722448743E+00 9.0645480591217673E+00 H2O + H 9.4329932574365944E+00 9.9698877314976411E+00 9.4165924055629944E+00 H2O + H 1.1053530244905204E+01 9.9816666684222017E+00 9.3302139215658482E+00 H2O + O 1.2547692731953102E+01 1.0837496530860816E+01 9.7870440740226474E+00 H2O + H 1.3368954274434044E+01 1.0343524910187837E+01 9.6834984176474972E+00 H2O + H 1.2717063492797479E+01 1.1736138493798476E+01 9.4167729676792788E+00 H2O + O 1.0339270069161023E+01 9.1044720863094941E+00 1.3337224327891104E+01 H2O + H 1.0133848953782222E+01 9.2995425903792732E+00 1.4320614217905948E+01 H2O + H 1.1083873527712985E+01 9.6665655503242061E+00 1.3181446972525695E+01 H2O + O 1.2501677532406163E+01 1.0687676292953958E+01 1.2921803111728618E+01 H2O + H 1.2615699714259483E+01 1.0923575595677688E+01 1.1944725136023273E+01 H2O + H 1.2577522292500149E+01 1.1550472077057083E+01 1.3407256833630509E+01 H2O + O 1.2837658637059340E+01 1.3533853934321709E+01 8.9132770665762493E+00 H2O + H 1.2837305622386767E+01 1.3540922307582029E+01 7.9407336486048861E+00 H2O + H 1.1890812517722674E+01 1.3683230871451267E+01 9.1145607515666480E+00 H2O + O 1.0211985264244680E+01 1.4464899709318612E+01 9.4950439986583053E+00 H2O + H 9.3909789815346727E+00 1.3960671955181287E+01 9.2213441399975764E+00 H2O + H 1.0290311187341601E+01 1.5381712501101475E+01 8.9776826719411051E+00 H2O + O 1.2469062806154584E+01 1.3456570046371255E+01 1.3798772614239738E+01 H2O + H 1.1767137298783926E+01 1.3908448707525761E+01 1.3326275152068689E+01 H2O + H 1.3283616423098083E+01 1.3886285813465804E+01 1.3370759009534501E+01 H2O + O 1.0371921859529115E+01 1.4609585172677768E+01 1.2415148377031720E+01 H2O + H 1.0484114091299153E+01 1.4678311047104676E+01 1.1480024865234219E+01 H2O + H 9.5714256605868577E+00 1.4087682631684840E+01 1.2560442006438034E+01 H2O + &END COORD &TOPOLOGY - CONNECTIVITY UPSF + CONNECTIVITY UPSF CONN_FILE_NAME ../sample_psf/wat_96.psf &END TOPOLOGY &END SUBSYS - STRESS_TENSOR ANALYTICAL ! STRESS_TENSOR NUMERICAL &END FORCE_EVAL -&GLOBAL - PROJECT nptf_ortho - IOLEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NPT_F - STEPS 20 - TIMESTEP 0.5 - TEMPERATURE 310 - &BAROSTAT - PRESSURE 1.0 - TIMECON 1000 - &END BAROSTAT - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &PRINT - &ENERGY - &EACH - MD 20 - &END - &END - &END - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 40 - &END - &END - &FORCES - &EACH - MD 40 - &END - &END - &CELL - &EACH - MD 40 - &END - &END - &RESTART_HISTORY OFF - &END - &RESTART - &EACH - MD 40 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-12/nptf_ortho_screen.inp b/tests/Fist/regtest-12/nptf_ortho_screen.inp index cae124a52d..a39e680ddb 100644 --- a/tests/Fist/regtest-12/nptf_ortho_screen.inp +++ b/tests/Fist/regtest-12/nptf_ortho_screen.inp @@ -1,412 +1,414 @@ +&GLOBAL + IOLEVEL LOW + PROJECT nptf_ortho + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NPT_F + STEPS 20 + TEMPERATURE 310 + TIMESTEP 0.5 + &BAROSTAT + PRESSURE 1.0 + TIMECON 1000 + VIRIAL Z + &END BAROSTAT + &PRINT + &ENERGY + &EACH + MD 20 + &END EACH + &END ENERGY + &END PRINT + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &CELL + &EACH + MD 40 + &END EACH + &END CELL + &FORCES + &EACH + MD 40 + &END EACH + &END FORCES + &RESTART + &EACH + MD 40 + &END EACH + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY + &EACH + MD 40 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD - &SPLINE - EPS_SPLINE 1.E-5 - &END &BOND ATOMS O H + K 0.4544027121 KIND HARMONIC - K 0.4544027121 - R0 1.8247411098 + R0 1.8247411098 &END BOND &BOND ATOMS H H + K 0.0540008776 KIND HARMONIC - K 0.0540008776 - R0 3.0623488049 + R0 3.0623488049 &END BOND &CHARGE ATOM O - CHARGE -0.8251540287 + CHARGE -0.8251540287 &END CHARGE &CHARGE ATOM H - CHARGE 0.4125770143 + CHARGE 0.4125770143 &END CHARGE &NONBONDED &IPBV - atoms O O + ATOMS O O RCUT 7.8 &END IPBV &IPBV - atoms H O + ATOMS H O RCUT 7.8 &END IPBV &IPBV - atoms H H + ATOMS H H RCUT 7.8 &END IPBV &END NONBONDED + &SPLINE + EPS_SPLINE 1.E-5 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .2 - GMAX 32 EWALD_ACCURACY 1.0E-1 + EWALD_TYPE spme + GMAX 32 O_SPLINE 4 &END EWALD &END POISSON &END MM &SUBSYS -# Hayward-Reimers 3x2x2-C2 xl=13.52118 yl=15.61292 zl=14.72000 x-shift= .00000 + # Hayward-Reimers 3x2x2-C2 xl=13.52118 yl=15.61292 zl=14.72000 x-shift= .00000 &CELL ABC 1.3715563069122998E+01 1.5837374323333655E+01 1.4931617534674354E+01 &END CELL - &COORD -O 8.2681683892966973E-01 1.4029934995339690E+00 1.7951662704728535E+00 H2O -H 9.5896463872029836E-01 1.3628446824407388E+00 8.3486570035490859E-01 H2O -H 7.7246252902465395E-02 2.0078178718009050E+00 2.0078189196185989E+00 H2O -O 3.3348524845531200E+00 2.6706086050905662E+00 2.1636289006960232E+00 H2O -H 2.5506948378584173E+00 2.0961182755221643E+00 2.0072207636107211E+00 H2O -H 4.0905071139049829E+00 2.3226820958021333E+00 1.6648698127240342E+00 H2O -O 1.4094417110109281E+00 1.2619857749289696E+00 6.0439338442201436E+00 H2O -H 1.3915531790539877E+00 3.6482662866538185E-01 5.6311089365241616E+00 H2O -H 2.2508792199562806E+00 1.6647716241456878E+00 5.6988112980560572E+00 H2O -O 3.7262459753322363E+00 2.5796120210474816E+00 5.1310622165137980E+00 H2O -H 3.5453213054346766E+00 2.5381921182485141E+00 4.2142893918729598E+00 H2O -H 4.5703906646158785E+00 2.1932721588402004E+00 5.3995058851503277E+00 H2O -O 3.1472897300843710E+00 5.2370976412506272E+00 1.3168242213663370E+00 H2O -H 2.3961147238464728E+00 5.6665145737216198E+00 1.9139820126391121E+00 H2O -H 3.1562945024773654E+00 4.3871298813713553E+00 1.7013850952472767E+00 H2O -O 1.1807787776317111E+00 6.5345726075894728E+00 2.6562040962796876E+00 H2O -H 4.0365509775875191E-01 6.0741515845140048E+00 2.3638798178435496E+00 H2O -H 1.0632477763427899E+00 7.4745416341392028E+00 2.4411555824227555E+00 H2O -O 3.7339456217792106E+00 5.2228081826542621E+00 5.8735699302656164E+00 H2O -H 3.8020848753123735E+00 5.2304357926497174E+00 6.8383896718221067E+00 H2O -H 3.7413263702392943E+00 4.3277563485413646E+00 5.5850891862510528E+00 H2O -O 1.4392262515599983E+00 6.6631589830712699E+00 5.5676042962606074E+00 H2O -H 1.4027686100440739E+00 6.5185682824727271E+00 4.6170279306111484E+00 H2O -H 2.3088801350941739E+00 6.3208713638645202E+00 5.8783437449484763E+00 H2O -O 1.2486980485764572E+00 9.2633599625266356E+00 1.7436422387446180E+00 H2O -H 1.3460553553498993E+00 9.1333291067776710E+00 7.7396057784618832E-01 H2O -H 2.0277470172707863E+00 9.9181547271832091E+00 1.9430061689598030E+00 H2O -O 3.5832453141292340E+00 1.0611596484551898E+01 2.4610225383719122E+00 H2O -H 3.6618331615839788E+00 1.0471928439410251E+01 3.4681993825582986E+00 H2O -H 3.5930372664142238E+00 1.1564200307840915E+01 2.1967245351895497E+00 H2O -O 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1.3466486648413660E+01 H2O + O 1.2335354095598550E+01 2.7784249579218994E+00 1.2644787865101517E+01 H2O + H 1.2250790499482152E+01 2.7418717483184998E+00 1.1691187342260429E+01 H2O + H 1.1501725357380192E+01 2.2624992123556003E+00 1.2898607487843199E+01 H2O + O 1.2514805467745973E+01 5.1791044655717506E+00 8.6687880839859996E+00 H2O + H 1.2363237392089413E+01 5.0757283574904060E+00 7.7237731599417154E+00 H2O + H 1.1839536355990507E+01 5.8618684065851445E+00 8.9035281468480907E+00 H2O + O 1.0367334727924083E+01 6.5763178929270776E+00 9.7456671534784540E+00 H2O + H 1.0174635330229895E+01 6.5110091218677164E+00 1.0699949305147811E+01 H2O + H 1.0287550938236727E+01 7.6064861981210292E+00 9.5329549577000456E+00 H2O + O 1.2495511962806155E+01 5.2517077760881739E+00 1.3765925775361618E+01 H2O + H 1.2396309578098803E+01 4.3054567850334182E+00 1.3536581660488796E+01 H2O + H 1.3350391985433534E+01 5.6042239182792954E+00 1.3360926536724815E+01 H2O + O 1.0186506390040353E+01 6.4616918944030255E+00 1.2691356242183666E+01 H2O + H 1.1000666880160891E+01 6.1401424222669130E+00 1.3026930525468291E+01 H2O + H 1.0034104718306649E+01 7.4248429329038563E+00 1.2951244826214886E+01 H2O + O 1.0221540870231747E+01 9.4724180722448743E+00 9.0645480591217673E+00 H2O + H 9.4329932574365944E+00 9.9698877314976411E+00 9.4165924055629944E+00 H2O + H 1.1053530244905204E+01 9.9816666684222017E+00 9.3302139215658482E+00 H2O + O 1.2547692731953102E+01 1.0837496530860816E+01 9.7870440740226474E+00 H2O + H 1.3368954274434044E+01 1.0343524910187837E+01 9.6834984176474972E+00 H2O + H 1.2717063492797479E+01 1.1736138493798476E+01 9.4167729676792788E+00 H2O + O 1.0339270069161023E+01 9.1044720863094941E+00 1.3337224327891104E+01 H2O + H 1.0133848953782222E+01 9.2995425903792732E+00 1.4320614217905948E+01 H2O + H 1.1083873527712985E+01 9.6665655503242061E+00 1.3181446972525695E+01 H2O + O 1.2501677532406163E+01 1.0687676292953958E+01 1.2921803111728618E+01 H2O + H 1.2615699714259483E+01 1.0923575595677688E+01 1.1944725136023273E+01 H2O + H 1.2577522292500149E+01 1.1550472077057083E+01 1.3407256833630509E+01 H2O + O 1.2837658637059340E+01 1.3533853934321709E+01 8.9132770665762493E+00 H2O + H 1.2837305622386767E+01 1.3540922307582029E+01 7.9407336486048861E+00 H2O + H 1.1890812517722674E+01 1.3683230871451267E+01 9.1145607515666480E+00 H2O + O 1.0211985264244680E+01 1.4464899709318612E+01 9.4950439986583053E+00 H2O + H 9.3909789815346727E+00 1.3960671955181287E+01 9.2213441399975764E+00 H2O + H 1.0290311187341601E+01 1.5381712501101475E+01 8.9776826719411051E+00 H2O + O 1.2469062806154584E+01 1.3456570046371255E+01 1.3798772614239738E+01 H2O + H 1.1767137298783926E+01 1.3908448707525761E+01 1.3326275152068689E+01 H2O + H 1.3283616423098083E+01 1.3886285813465804E+01 1.3370759009534501E+01 H2O + O 1.0371921859529115E+01 1.4609585172677768E+01 1.2415148377031720E+01 H2O + H 1.0484114091299153E+01 1.4678311047104676E+01 1.1480024865234219E+01 H2O + H 9.5714256605868577E+00 1.4087682631684840E+01 1.2560442006438034E+01 H2O + &END COORD &TOPOLOGY - CONNECTIVITY UPSF + CONNECTIVITY UPSF CONN_FILE_NAME ../sample_psf/wat_96.psf &END TOPOLOGY &END SUBSYS - STRESS_TENSOR ANALYTICAL ! STRESS_TENSOR NUMERICAL &END FORCE_EVAL -&GLOBAL - PROJECT nptf_ortho - IOLEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NPT_F - STEPS 20 - TIMESTEP 0.5 - TEMPERATURE 310 - &BAROSTAT - VIRIAL Z - PRESSURE 1.0 - TIMECON 1000 - &END BAROSTAT - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &PRINT - &ENERGY - &EACH - MD 20 - &END - &END - &END - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 40 - &END - &END - &FORCES - &EACH - MD 40 - &END - &END - &CELL - &EACH - MD 40 - &END - &END - &RESTART_HISTORY OFF - &END - &RESTART - &EACH - MD 40 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-12/test_pair.inp b/tests/Fist/regtest-12/test_pair.inp index 7931b5e578..1ad6146670 100644 --- a/tests/Fist/regtest-12/test_pair.inp +++ b/tests/Fist/regtest-12/test_pair.inp @@ -1,27 +1,31 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT test_pair + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD + &BEND + ATOMS H O O + K 0.0 + KIND HARMONIC + THETA0 0.0 + &END BEND &BOND ATOMS O H - KIND HARMONIC K 0.0 + KIND HARMONIC R0 1.0 &END BOND &BOND ATOMS O O - KIND HARMONIC K 0.0 + KIND HARMONIC R0 1.0 &END BOND - - &BEND - ATOMS H O O - KIND HARMONIC - K 0.0 - THETA0 0.0 - &END BEND - &CHARGE ATOM O CHARGE 0.0 @@ -30,45 +34,45 @@ ATOM H CHARGE 0.0 &END CHARGE - &SPLINE - RCUT_NB 10.0 - EMAX_SPLINE 0.5 - EMAX_ACCURACY 0.5 - &END SPLINE &NONBONDED &GENPOT - atoms H H + ATOMS H H FUNCTION 0.0/r VARIABLES r &END GENPOT &GENPOT - atoms O H + ATOMS O H FUNCTION 0.0*r VARIABLES r &END GENPOT &GENPOT - atoms O O + ATOMS O O FUNCTION 0.0*r VARIABLES r &END GENPOT &END NONBONDED &NONBONDED14 &GENPOT - atoms H H + ATOMS H H FUNCTION -1/r VARIABLES r &END GENPOT &GENPOT - atoms O H + ATOMS O H FUNCTION 0.0*r VARIABLES r &END GENPOT &GENPOT - atoms O O + ATOMS O O FUNCTION 0.0*r VARIABLES r &END GENPOT &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 0.5 + EMAX_SPLINE 0.5 + RCUT_NB 10.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD @@ -77,37 +81,32 @@ &END POISSON &PRINT &FF_INFO - &END - &END + &END FF_INFO + &END PRINT &END MM + &PRINT + &FORCES + &EACH + MD 1 + &END EACH + &END FORCES + &END PRINT &SUBSYS &CELL ABC 24.955 24.955 24.955 PERIODIC NONE &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/H2O2.xyz - COORDINATE XYZ - &GENERATE - CREATE_MOLECULES T - &END GENERATE - &END TOPOLOGY &PRINT &TOPOLOGY_INFO XYZ_INFO T &END TOPOLOGY_INFO &END PRINT + &TOPOLOGY + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/H2O2.xyz + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &EACH - MD 1 - &END - &END FORCES - &END PRINT &END FORCE_EVAL -&GLOBAL - PROJECT test_pair - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/Fist/regtest-12/test_ub1.inp b/tests/Fist/regtest-12/test_ub1.inp index 6a95da6220..882c2352ad 100644 --- a/tests/Fist/regtest-12/test_ub1.inp +++ b/tests/Fist/regtest-12/test_ub1.inp @@ -1,31 +1,34 @@ +&GLOBAL + PROJECT test_ub1 + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &BOND - ATOMS O H - KIND HARMONIC - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O O - KIND HARMONIC - K 0.0 - R0 1.0 - &END BOND - &BEND ATOMS H O O - KIND HARMONIC K 0.0 + KIND HARMONIC THETA0 0.0 &UB K 0.5 R0 2.0 &END UB &END BEND - + &BOND + ATOMS O H + K 0.0 + KIND HARMONIC + R0 1.0 + &END BOND + &BOND + ATOMS O O + K 0.0 + KIND HARMONIC + R0 1.0 + &END BOND &CHARGE ATOM O CHARGE 0.0 @@ -36,17 +39,17 @@ &END CHARGE &NONBONDED &GENPOT - atoms H H + ATOMS H H FUNCTION 0.0*r VARIABLES r &END GENPOT &GENPOT - atoms O H + ATOMS O H FUNCTION 0.0*r VARIABLES r &END GENPOT &GENPOT - atoms O O + ATOMS O O FUNCTION 0.0*r VARIABLES r &END GENPOT @@ -58,34 +61,30 @@ &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &EACH + MD 1 + &END EACH + &END FORCES + &END PRINT &SUBSYS &CELL ABC 24.955 24.955 24.955 PERIODIC NONE &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/H2O2.xyz - COORDINATE XYZ - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_VDW 1-3 - &END TOPOLOGY &PRINT &TOPOLOGY_INFO XYZ_INFO T &END TOPOLOGY_INFO &END PRINT + &TOPOLOGY + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/H2O2.xyz + EXCLUDE_VDW 1-3 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &EACH - MD 1 - &END - &END FORCES - &END PRINT &END FORCE_EVAL -&GLOBAL - PROJECT test_ub1 - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/Fist/regtest-12/test_ub2.inp b/tests/Fist/regtest-12/test_ub2.inp index b3d923b467..33a2f17f8d 100644 --- a/tests/Fist/regtest-12/test_ub2.inp +++ b/tests/Fist/regtest-12/test_ub2.inp @@ -1,32 +1,35 @@ +&GLOBAL + PROJECT test_ub2 + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD + &BEND + ATOMS H O O + K 0.0 + KIND HARMONIC + THETA0 0.0 + &UB + K 1.0 -0.3 0.1 + KIND QUARTIC + R0 2.0 + &END UB + &END BEND &BOND ATOMS O H - KIND HARMONIC K 0.0 + KIND HARMONIC R0 1.0 &END BOND &BOND ATOMS O O - KIND HARMONIC K 0.0 + KIND HARMONIC R0 1.0 &END BOND - - &BEND - ATOMS H O O - KIND HARMONIC - K 0.0 - THETA0 0.0 - &UB - KIND QUARTIC - K 1.0 -0.3 0.1 - R0 2.0 - &END UB - &END BEND - &CHARGE ATOM O CHARGE 0.0 @@ -37,17 +40,17 @@ &END CHARGE &NONBONDED &GENPOT - atoms H H + ATOMS H H FUNCTION 0.0*r VARIABLES r &END GENPOT &GENPOT - atoms O H + ATOMS O H FUNCTION 0.0*r VARIABLES r &END GENPOT &GENPOT - atoms O O + ATOMS O O FUNCTION 0.0*r VARIABLES r &END GENPOT @@ -59,34 +62,30 @@ &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &EACH + MD 1 + &END EACH + &END FORCES + &END PRINT &SUBSYS &CELL ABC 24.955 24.955 24.955 PERIODIC NONE &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/H2O2.xyz - COORDINATE XYZ - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_VDW 1-3 - &END TOPOLOGY &PRINT &TOPOLOGY_INFO XYZ_INFO T &END TOPOLOGY_INFO &END PRINT + &TOPOLOGY + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/H2O2.xyz + EXCLUDE_VDW 1-3 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &EACH - MD 1 - &END - &END FORCES - &END PRINT &END FORCE_EVAL -&GLOBAL - PROJECT test_ub2 - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/Fist/regtest-12/water32_hbonds_3.inp b/tests/Fist/regtest-12/water32_hbonds_3.inp index 344cf01726..596898346d 100644 --- a/tests/Fist/regtest-12/water32_hbonds_3.inp +++ b/tests/Fist/regtest-12/water32_hbonds_3.inp @@ -1,3 +1,24 @@ +&GLOBAL + PROJECT water32_hbonds_3 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &HBONDS + ATOM_TYPE O + MOLECULE 1 2 3 4 + TARGETS 2.2 + &END HBONDS + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD Fist &MM @@ -22,29 +43,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD @@ -55,37 +76,18 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2OY - H 1.221 2.975 3.640 H2OY - H 1.367 4.126 4.659 H2OY - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 3.655 3.021 0.988 H2OZ - H 2.706 3.053 1.282 H2OZ - H 3.542 2.615 0.020 H2OZ + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2OY + H 1.221 2.975 3.640 H2OY + H 1.367 4.126 4.659 H2OY + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 3.655 3.021 0.988 H2OZ + H 2.706 3.053 1.282 H2OZ + H 3.542 2.615 0.020 H2OZ &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water32_hbonds_3 - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &HBONDS - ATOM_TYPE O - TARGETS 2.2 - MOLECULE 1 2 3 4 - &END - &END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-12/water32_hbonds_4.inp b/tests/Fist/regtest-12/water32_hbonds_4.inp index a4f960828a..a07c6d4cd1 100644 --- a/tests/Fist/regtest-12/water32_hbonds_4.inp +++ b/tests/Fist/regtest-12/water32_hbonds_4.inp @@ -1,3 +1,24 @@ +&GLOBAL + PROJECT water32_hbonds_4 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &HBONDS + ATOM_TYPE O + MOLNAME H2O + TARGETS 2.2 + &END HBONDS + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD Fist &MM @@ -22,29 +43,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD @@ -55,37 +76,18 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2OY - H 1.221 2.975 3.640 H2OY - H 1.367 4.126 4.659 H2OY - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 3.655 3.021 0.988 H2OZ - H 2.706 3.053 1.282 H2OZ - H 3.542 2.615 0.020 H2OZ + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2OY + H 1.221 2.975 3.640 H2OY + H 1.367 4.126 4.659 H2OY + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 3.655 3.021 0.988 H2OZ + H 2.706 3.053 1.282 H2OZ + H 3.542 2.615 0.020 H2OZ &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water32_hbonds_4 - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &HBONDS - ATOM_TYPE O - TARGETS 2.2 - MOLNAME H2O - &END - &END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-12/water_3_dist_2.inp b/tests/Fist/regtest-12/water_3_dist_2.inp index 3a02285c66..053a62880e 100644 --- a/tests/Fist/regtest-12/water_3_dist_2.inp +++ b/tests/Fist/regtest-12/water_3_dist_2.inp @@ -1,9 +1,55 @@ +&GLOBAL + PROJECT water_3_dist_2 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &COLLECTIVE + COLVAR 1 + MOLNAME WAT2 + TARGET 1.8897268 + &END COLLECTIVE + &COLLECTIVE + COLVAR 2 + MOLNAME WAT2 + TARGET 1.8897268 + &END COLLECTIVE + &COLLECTIVE + COLVAR 3 + MOLNAME WAT2 + TARGET 3.0859239 + &END COLLECTIVE + &COLLECTIVE + COLVAR 1 + MOLNAME WAT1 + TARGET 1.8897268 + &END COLLECTIVE + &COLLECTIVE + COLVAR 2 + MOLNAME WAT1 + TARGET 1.8897268 + &END COLLECTIVE + &COLLECTIVE + COLVAR 3 + MOLNAME WAT1 + TARGET 3.0859239 + &END COLLECTIVE + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -15,21 +61,13 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE pme ALPHA .44 + EWALD_TYPE pme NS_MAX 25 &END EWALD &END POISSON &END MM &SUBSYS - &COORD -OT -0.757 -5.616 -7.101 WAT1 -HT -1.206 -5.714 -6.262 WAT1 -HT 0.024 -5.102 -6.896 WAT1 -OT -11.317 -2.629 -9.689 WAT2 -HT -11.021 -3.080 -10.480 WAT2 -HT -10.511 -2.355 -9.252 WAT2 - &END &CELL ABC 24.955 24.955 24.955 &END CELL @@ -48,51 +86,15 @@ HT -10.511 -2.355 -9.252 WAT2 ATOMS 2 3 &END DISTANCE &END COLVAR + &COORD + OT -0.757 -5.616 -7.101 WAT1 + HT -1.206 -5.714 -6.262 WAT1 + HT 0.024 -5.102 -6.896 WAT1 + OT -11.317 -2.629 -9.689 WAT2 + HT -11.021 -3.080 -10.480 WAT2 + HT -10.511 -2.355 -9.252 WAT2 + &END COORD &TOPOLOGY &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_3_dist_2 - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &COLLECTIVE - TARGET 1.8897268 - MOLNAME WAT2 - COLVAR 1 - &END COLLECTIVE - &COLLECTIVE - TARGET 1.8897268 - MOLNAME WAT2 - COLVAR 2 - &END COLLECTIVE - &COLLECTIVE - TARGET 3.0859239 - MOLNAME WAT2 - COLVAR 3 - &END COLLECTIVE - &COLLECTIVE - TARGET 1.8897268 - MOLNAME WAT1 - COLVAR 1 - &END COLLECTIVE - &COLLECTIVE - TARGET 1.8897268 - MOLNAME WAT1 - COLVAR 2 - &END COLLECTIVE - &COLLECTIVE - TARGET 3.0859239 - MOLNAME WAT1 - COLVAR 3 - &END COLLECTIVE - &END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-12/water_3_dist_2_restr.inp b/tests/Fist/regtest-12/water_3_dist_2_restr.inp index 5b68724df9..10edba8897 100644 --- a/tests/Fist/regtest-12/water_3_dist_2_restr.inp +++ b/tests/Fist/regtest-12/water_3_dist_2_restr.inp @@ -1,9 +1,67 @@ +&GLOBAL + PROJECT water_3_dist_2_restr + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &COLLECTIVE + COLVAR 1 + MOLNAME WAT2 + &RESTRAINT + K [kcalmol*angstrom^-2] 450.0 + &END RESTRAINT + &END COLLECTIVE + &COLLECTIVE + COLVAR 2 + MOLNAME WAT2 + &RESTRAINT + K [kcalmol*angstrom^-2] 450.0 + &END RESTRAINT + &END COLLECTIVE + &COLLECTIVE + COLVAR 3 + MOLNAME WAT2 + &RESTRAINT + K [kcalmol*angstrom^-2] 450.0 + &END RESTRAINT + &END COLLECTIVE + &COLLECTIVE + COLVAR 1 + MOLNAME WAT1 + &RESTRAINT + K [kcalmol*angstrom^-2] 450.0 + &END RESTRAINT + &END COLLECTIVE + &COLLECTIVE + COLVAR 2 + MOLNAME WAT1 + &RESTRAINT + K [kcalmol*angstrom^-2] 450.0 + &END RESTRAINT + &END COLLECTIVE + &COLLECTIVE + COLVAR 3 + MOLNAME WAT1 + &RESTRAINT + K [kcalmol*angstrom^-2] 450.0 + &END RESTRAINT + &END COLLECTIVE + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 1.0 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -15,21 +73,13 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE pme ALPHA .44 + EWALD_TYPE pme NS_MAX 25 &END EWALD &END POISSON &END MM &SUBSYS - &COORD -OT -0.757 -5.616 -7.101 WAT1 -HT -1.206 -5.714 -6.262 WAT1 -HT 0.024 -5.102 -6.896 WAT1 -OT -11.317 -2.629 -9.689 WAT2 -HT -11.021 -3.080 -10.480 WAT2 -HT -10.511 -2.355 -9.252 WAT2 - &END &CELL ABC 24.955 24.955 24.955 &END CELL @@ -48,63 +98,15 @@ HT -10.511 -2.355 -9.252 WAT2 ATOMS 2 3 &END DISTANCE &END COLVAR + &COORD + OT -0.757 -5.616 -7.101 WAT1 + HT -1.206 -5.714 -6.262 WAT1 + HT 0.024 -5.102 -6.896 WAT1 + OT -11.317 -2.629 -9.689 WAT2 + HT -11.021 -3.080 -10.480 WAT2 + HT -10.511 -2.355 -9.252 WAT2 + &END COORD &TOPOLOGY &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_3_dist_2_restr - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &COLLECTIVE - MOLNAME WAT2 - COLVAR 1 - &RESTRAINT - K [kcalmol*angstrom^-2] 450.0 - &END - &END COLLECTIVE - &COLLECTIVE - MOLNAME WAT2 - COLVAR 2 - &RESTRAINT - K [kcalmol*angstrom^-2] 450.0 - &END - &END COLLECTIVE - &COLLECTIVE - MOLNAME WAT2 - COLVAR 3 - &RESTRAINT - K [kcalmol*angstrom^-2] 450.0 - &END - &END COLLECTIVE - &COLLECTIVE - MOLNAME WAT1 - COLVAR 1 - &RESTRAINT - K [kcalmol*angstrom^-2] 450.0 - &END - &END COLLECTIVE - &COLLECTIVE - MOLNAME WAT1 - COLVAR 2 - &RESTRAINT - K [kcalmol*angstrom^-2] 450.0 - &END - &END COLLECTIVE - &COLLECTIVE - MOLNAME WAT1 - COLVAR 3 - &RESTRAINT - K [kcalmol*angstrom^-2] 450.0 - &END - &END COLLECTIVE - &END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 1.0 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-12/water_3_dist_3.inp b/tests/Fist/regtest-12/water_3_dist_3.inp index 3e9c3fbad8..2d7a296818 100644 --- a/tests/Fist/regtest-12/water_3_dist_3.inp +++ b/tests/Fist/regtest-12/water_3_dist_3.inp @@ -1,9 +1,40 @@ +&GLOBAL + PROJECT water_3_dist_3 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &COLLECTIVE + COLVAR 1 + MOLNAME WAT2 + TARGET 1.8897268 + &END COLLECTIVE + &COLLECTIVE + COLVAR 2 + MOLNAME WAT2 + TARGET 1.8897268 + &END COLLECTIVE + &COLLECTIVE + COLVAR 3 + MOLNAME WAT2 + TARGET 3.0859239 + &END COLLECTIVE + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -15,21 +46,13 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE pme ALPHA .44 + EWALD_TYPE pme NS_MAX 25 &END EWALD &END POISSON &END MM &SUBSYS - &COORD -OT -0.757 -5.616 -7.101 WAT1 -HT -1.206 -5.714 -6.262 WAT1 -HT 0.024 -5.102 -6.896 WAT1 -OT -11.317 -2.629 -9.689 WAT2 -HT -11.021 -3.080 -10.480 WAT2 -HT -10.511 -2.355 -9.252 WAT2 - &END &CELL ABC 24.955 24.955 24.955 &END CELL @@ -48,36 +71,15 @@ HT -10.511 -2.355 -9.252 WAT2 ATOMS 2 3 &END DISTANCE &END COLVAR + &COORD + OT -0.757 -5.616 -7.101 WAT1 + HT -1.206 -5.714 -6.262 WAT1 + HT 0.024 -5.102 -6.896 WAT1 + OT -11.317 -2.629 -9.689 WAT2 + HT -11.021 -3.080 -10.480 WAT2 + HT -10.511 -2.355 -9.252 WAT2 + &END COORD &TOPOLOGY &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_3_dist_3 - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &COLLECTIVE - TARGET 1.8897268 - MOLNAME WAT2 - COLVAR 1 - &END COLLECTIVE - &COLLECTIVE - TARGET 1.8897268 - MOLNAME WAT2 - COLVAR 2 - &END COLLECTIVE - &COLLECTIVE - TARGET 3.0859239 - MOLNAME WAT2 - COLVAR 3 - &END COLLECTIVE - &END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-12/water_3_dist_inter.inp b/tests/Fist/regtest-12/water_3_dist_inter.inp index df37a17a77..c62a332f55 100644 --- a/tests/Fist/regtest-12/water_3_dist_inter.inp +++ b/tests/Fist/regtest-12/water_3_dist_inter.inp @@ -1,9 +1,33 @@ +&GLOBAL + PROJECT water_3_dist_inter + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &COLLECTIVE + COLVAR 1 + INTERMOLECULAR + &END COLLECTIVE + &COLLECTIVE + COLVAR 2 + INTERMOLECULAR + &END COLLECTIVE + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -15,8 +39,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE pme ALPHA .44 + EWALD_TYPE pme NS_MAX 25 &END EWALD &END POISSON @@ -36,30 +60,8 @@ &END DISTANCE &END COLVAR &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_2.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_2.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_3_dist_inter - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &COLLECTIVE - COLVAR 1 - INTERMOLECULAR - &END COLLECTIVE - &COLLECTIVE - COLVAR 2 - INTERMOLECULAR - &END COLLECTIVE - &END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-12/water_3_dist_inter2.inp b/tests/Fist/regtest-12/water_3_dist_inter2.inp index b7a5e5c1e7..fb361c2f04 100644 --- a/tests/Fist/regtest-12/water_3_dist_inter2.inp +++ b/tests/Fist/regtest-12/water_3_dist_inter2.inp @@ -1,9 +1,49 @@ +&GLOBAL + PROJECT water_3_dist_inter2 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &COLLECTIVE + COLVAR 1 + INTERMOLECULAR + &END COLLECTIVE + &COLLECTIVE + COLVAR 2 + INTERMOLECULAR + &END COLLECTIVE + &COLLECTIVE + COLVAR 3 + INTERMOLECULAR + &END COLLECTIVE + &COLLECTIVE + COLVAR 4 + INTERMOLECULAR + &END COLLECTIVE + &COLLECTIVE + COLVAR 5 + INTERMOLECULAR + &END COLLECTIVE + &COLLECTIVE + COLVAR 6 + INTERMOLECULAR + &END COLLECTIVE + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -15,8 +55,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE pme ALPHA .44 + EWALD_TYPE pme NS_MAX 25 &END EWALD &END POISSON @@ -56,46 +96,8 @@ &END DISTANCE &END COLVAR &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_2.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_2.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_3_dist_inter2 - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &COLLECTIVE - COLVAR 1 - INTERMOLECULAR - &END COLLECTIVE - &COLLECTIVE - COLVAR 2 - INTERMOLECULAR - &END COLLECTIVE - &COLLECTIVE - COLVAR 3 - INTERMOLECULAR - &END COLLECTIVE - &COLLECTIVE - COLVAR 4 - INTERMOLECULAR - &END COLLECTIVE - &COLLECTIVE - COLVAR 5 - INTERMOLECULAR - &END COLLECTIVE - &COLLECTIVE - COLVAR 6 - INTERMOLECULAR - &END COLLECTIVE - &END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-12/water_3_dist_mix.inp b/tests/Fist/regtest-12/water_3_dist_mix.inp index 246dd610ca..9592e6666c 100644 --- a/tests/Fist/regtest-12/water_3_dist_mix.inp +++ b/tests/Fist/regtest-12/water_3_dist_mix.inp @@ -1,9 +1,37 @@ +&GLOBAL + PROJECT water_3_dist_mix + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &COLLECTIVE + COLVAR 1 + INTERMOLECULAR + &END COLLECTIVE + &COLLECTIVE + COLVAR 2 + INTERMOLECULAR + &END COLLECTIVE + &COLLECTIVE + COLVAR 3 + MOLECULE 1 + &END COLLECTIVE + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -15,8 +43,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE pme ALPHA .44 + EWALD_TYPE pme NS_MAX 25 &END EWALD &END POISSON @@ -41,34 +69,8 @@ &END ANGLE &END COLVAR &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_2.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_2.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_3_dist_mix - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &COLLECTIVE - COLVAR 1 - INTERMOLECULAR - &END COLLECTIVE - &COLLECTIVE - COLVAR 2 - INTERMOLECULAR - &END COLLECTIVE - &COLLECTIVE - COLVAR 3 - MOLECULE 1 - &END COLLECTIVE - &END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-12/water_3_dist_startC.inp b/tests/Fist/regtest-12/water_3_dist_startC.inp index cad20891d5..5ef64f9cab 100644 --- a/tests/Fist/regtest-12/water_3_dist_startC.inp +++ b/tests/Fist/regtest-12/water_3_dist_startC.inp @@ -1,9 +1,41 @@ +&GLOBAL + PROJECT water_3_dist_startC + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + CONSTRAINT_INIT + &COLLECTIVE + COLVAR 1 + MOLECULE 1 + TARGET 1.8897268 + &END COLLECTIVE + &COLLECTIVE + COLVAR 2 + MOLECULE 1 + TARGET 1.8897268 + &END COLLECTIVE + &COLLECTIVE + COLVAR 3 + MOLECULE 1 + TARGET 3.0859239 + &END COLLECTIVE + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -15,12 +47,16 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE pme ALPHA .44 + EWALD_TYPE pme NS_MAX 25 &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 24.955 24.955 24.955 @@ -41,42 +77,8 @@ &END DISTANCE &END COLVAR &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_2.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_2.pdb &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT water_3_dist_startC - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - CONSTRAINT_INIT - &COLLECTIVE - TARGET 1.8897268 - MOLECULE 1 - COLVAR 1 - &END COLLECTIVE - &COLLECTIVE - TARGET 1.8897268 - MOLECULE 1 - COLVAR 2 - &END COLLECTIVE - &COLLECTIVE - TARGET 3.0859239 - MOLECULE 1 - COLVAR 3 - &END COLLECTIVE - &END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-12/water_3_g3x3_ext.inp b/tests/Fist/regtest-12/water_3_g3x3_ext.inp index 8a98003310..5b2e4901a4 100644 --- a/tests/Fist/regtest-12/water_3_g3x3_ext.inp +++ b/tests/Fist/regtest-12/water_3_g3x3_ext.inp @@ -1,9 +1,30 @@ +&GLOBAL + PROJECT water_3_g3x3_ext + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + INTERMOLECULAR + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -15,8 +36,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE pme ALPHA .44 + EWALD_TYPE pme NS_MAX 25 &END EWALD &END POISSON @@ -26,27 +47,8 @@ ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_2.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_2.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_3_g3x3_ext - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - INTERMOLECULAR - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-12/water_3_g3x3_fxd.inp b/tests/Fist/regtest-12/water_3_g3x3_fxd.inp index f5bbc98b70..b5216c6bf9 100644 --- a/tests/Fist/regtest-12/water_3_g3x3_fxd.inp +++ b/tests/Fist/regtest-12/water_3_g3x3_fxd.inp @@ -1,9 +1,35 @@ +&GLOBAL + PROJECT water_3_g3x3_fxd + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &CONSTRAINT_INFO + &END CONSTRAINT_INFO + &FIXED_ATOMS + LIST 1 4 + &END FIXED_ATOMS + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 5 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -15,8 +41,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE pme ALPHA .44 + EWALD_TYPE pme NS_MAX 25 &END EWALD &END POISSON @@ -26,32 +52,8 @@ ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_2.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_2.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_3_g3x3_fxd - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &FIXED_ATOMS - LIST 1 4 - &END - &CONSTRAINT_INFO - &END - &END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 5 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-12/water_3_rg3x3_ext.inp b/tests/Fist/regtest-12/water_3_rg3x3_ext.inp index 157e599fa3..bad460f0d6 100644 --- a/tests/Fist/regtest-12/water_3_rg3x3_ext.inp +++ b/tests/Fist/regtest-12/water_3_rg3x3_ext.inp @@ -1,9 +1,33 @@ +&GLOBAL + PROJECT water_3_rg3x3_ext + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + INTERMOLECULAR + &RESTRAINT + K [kcalmol*angstrom^-2] 10.0 + &END RESTRAINT + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -15,8 +39,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE pme ALPHA .44 + EWALD_TYPE pme NS_MAX 25 &END EWALD &END POISSON @@ -26,30 +50,8 @@ ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_2.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_2.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_3_rg3x3_ext - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - INTERMOLECULAR - ATOMS 1 2 3 - &RESTRAINT - K [kcalmol*angstrom^-2] 10.0 - &END - &END G3X3 - &END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-12/water_massive.inp b/tests/Fist/regtest-12/water_massive.inp index 82214d8375..9d7773eaad 100644 --- a/tests/Fist/regtest-12/water_massive.inp +++ b/tests/Fist/regtest-12/water_massive.inp @@ -1,20 +1,40 @@ +&GLOBAL + PROJECT water_massive + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVT + STEPS 3 + TEMPERATURE 298 + TIMESTEP 0.5 + &THERMOSTAT + REGION MASSIVE + &NOSE + LENGTH 3 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &SPLINE - EPS_SPLINE 1.E-5 - &END &BOND ATOMS O H - KIND QUARTIC K 0.4015204 0.0 0.0 + KIND QUARTIC R0 1.812 &END BOND &BOND ATOMS H H - KIND QUARTIC K 0.02384043 -0.0506033 0.0287044 + KIND QUARTIC R0 3.0699 &END BOND &CHARGE @@ -27,23 +47,26 @@ &END CHARGE &NONBONDED &IPBV - atoms O O + ATOMS O O RCUT 7.8 &END IPBV &IPBV - atoms H O + ATOMS H O RCUT 7.8 &END IPBV &IPBV - atoms H H + ATOMS H H RCUT 7.8 &END IPBV &END NONBONDED + &SPLINE + EPS_SPLINE 1.E-5 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 25 O_SPLINE 4 &END EWALD @@ -54,31 +77,10 @@ ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - CONN_FILE_NAME ../sample_psf/ipbv_flex.psf CONNECTIVITY UPSF - COORD_FILE_NAME ../sample_pdb/ipbv.pdb + CONN_FILE_NAME ../sample_psf/ipbv_flex.psf COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/ipbv.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_massive - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 3 - TIMESTEP 0.5 - TEMPERATURE 298 - &THERMOSTAT - REGION MASSIVE - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &END MD -&END MOTION diff --git a/tests/Fist/regtest-13/H2O2_auto_excl.inp b/tests/Fist/regtest-13/H2O2_auto_excl.inp index cacac9d35d..04082129fc 100644 --- a/tests/Fist/regtest-13/H2O2_auto_excl.inp +++ b/tests/Fist/regtest-13/H2O2_auto_excl.inp @@ -1,7 +1,31 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O2_auto_excl + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD + &BEND + ATOMS H O O + K 0.0 + KIND HARMONIC + THETA0 1.0 + &END BEND + &BOND + ATOMS H O + K 0.0 + KIND HARMONIC + R0 1.0 + &END BOND + &BOND + ATOMS O O + K 1.0 + KIND HARMONIC + R0 1.0 + &END BOND &CHARGE ATOM O CHARGE -0.2 @@ -10,24 +34,6 @@ ATOM H CHARGE 0.2 &END CHARGE - &BOND - ATOMS H O - KIND HARMONIC - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O O - KIND HARMONIC - K 1.0 - R0 1.0 - &END BOND - &BEND - ATOMS H O O - KIND HARMONIC - K 0.0 - THETA0 1.0 - &END BEND &NONBONDED &LENNARD-JONES ATOMS H H @@ -49,8 +55,8 @@ &POISSON PERIODIC NONE &EWALD - EWALD_TYPE NONE ALPHA .36 + EWALD_TYPE NONE GMAX 51 &END EWALD &END POISSON @@ -61,15 +67,15 @@ PERIODIC NONE &END CELL &COORD - H 3.864 0.681 0.493 - O 3.537 1.423 0.000 - O 2.160 1.188 0.000 - H 1.832 1.930 0.493 + H 3.864 0.681 0.493 + O 3.537 1.423 0.000 + O 2.160 1.188 0.000 + H 1.832 1.930 0.493 &END COORD &TOPOLOGY - EXCLUDE_VDW 1-4 - EXCLUDE_EI 1-4 AUTOGEN_EXCLUDE_LISTS + EXCLUDE_EI 1-4 + EXCLUDE_VDW 1-4 &GENERATE CREATE_MOLECULES &TORSION REMOVE @@ -79,8 +85,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O2_auto_excl - PRINT_LEVEL LOW - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/Fist/regtest-13/H2O2_topo_excl.inp b/tests/Fist/regtest-13/H2O2_topo_excl.inp index a5c67c79d4..2c9854f1af 100644 --- a/tests/Fist/regtest-13/H2O2_topo_excl.inp +++ b/tests/Fist/regtest-13/H2O2_topo_excl.inp @@ -1,7 +1,31 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O2_topo_excl + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD + &BEND + ATOMS H O O + K 0.0 + KIND HARMONIC + THETA0 1.0 + &END BEND + &BOND + ATOMS H O + K 0.0 + KIND HARMONIC + R0 1.0 + &END BOND + &BOND + ATOMS O O + K 1.0 + KIND HARMONIC + R0 1.0 + &END BOND &CHARGE ATOM O CHARGE -0.2 @@ -10,24 +34,6 @@ ATOM H CHARGE 0.2 &END CHARGE - &BOND - ATOMS H O - KIND HARMONIC - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O O - KIND HARMONIC - K 1.0 - R0 1.0 - &END BOND - &BEND - ATOMS H O O - KIND HARMONIC - K 0.0 - THETA0 1.0 - &END BEND &NONBONDED &LENNARD-JONES ATOMS H H @@ -49,8 +55,8 @@ &POISSON PERIODIC NONE &EWALD - EWALD_TYPE NONE ALPHA .36 + EWALD_TYPE NONE GMAX 51 &END EWALD &END POISSON @@ -61,14 +67,14 @@ PERIODIC NONE &END CELL &COORD - H 3.864 0.681 0.493 - O 3.537 1.423 0.000 - O 2.160 1.188 0.000 - H 1.832 1.930 0.493 + H 3.864 0.681 0.493 + O 3.537 1.423 0.000 + O 2.160 1.188 0.000 + H 1.832 1.930 0.493 &END COORD &TOPOLOGY - EXCLUDE_VDW 1-4 EXCLUDE_EI 1-4 + EXCLUDE_VDW 1-4 &GENERATE CREATE_MOLECULES &TORSION REMOVE @@ -78,8 +84,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O2_topo_excl - PRINT_LEVEL LOW - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/Fist/regtest-13/Pt_1H2O_eam_tersoff.inp b/tests/Fist/regtest-13/Pt_1H2O_eam_tersoff.inp index a5eee846f4..459a432230 100644 --- a/tests/Fist/regtest-13/Pt_1H2O_eam_tersoff.inp +++ b/tests/Fist/regtest-13/Pt_1H2O_eam_tersoff.inp @@ -1,10 +1,13 @@ +&GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT mult_forceeval + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &PRINT - &NEIGHBOR_LISTS - &END - &END &FORCEFIELD &CHARGE ATOM Pt @@ -18,85 +21,75 @@ ATOM O CHARGE 0 &END CHARGE - - &SPLINE - EPS_SPLINE 1.E-5 - #EMAX_SPLINE 2.0 - &END - - &NONBONDED - &TERSOFF - ATOMS O Pt - RCUT 3.2 - &END - + &NONBONDED &EAM - atoms Pt Pt - PARM_FILE_NAME ../EAM_LIB/Pt.pot - &END - + ATOMS Pt Pt + PARM_FILE_NAME ../EAM_LIB/Pt.pot + &END EAM &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 0.0 - SIGMA 3.166 RCUT 12 + SIGMA 3.166 &END LENNARD-JONES - #&LENNARD-JONES - # atoms Pt Pt - # EPSILON 0.0 - # SIGMA 3.166 - # RCUT 12 - #&END LENNARD-JONES + #&LENNARD-JONES + # atoms Pt Pt + # EPSILON 0.0 + # SIGMA 3.166 + # RCUT 12 + #&END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.166 RCUT 12 + SIGMA 3.166 &END LENNARD-JONES &LENNARD-JONES - atoms H O + ATOMS H O EPSILON 0.0 - SIGMA 3.166 RCUT 12 + SIGMA 3.166 &END LENNARD-JONES &LENNARD-JONES - atoms H Pt + ATOMS H Pt EPSILON 0.0 - SIGMA 3.166 RCUT 12 + SIGMA 3.166 &END LENNARD-JONES - &END - + &TERSOFF + ATOMS O Pt + RCUT 3.2 + &END TERSOFF + &END NONBONDED + &SPLINE + EPS_SPLINE 1.E-5 + #EMAX_SPLINE 2.0 + &END SPLINE &END FORCEFIELD - &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON + &PRINT + &NEIGHBOR_LISTS + &END NEIGHBOR_LISTS + &END PRINT &END MM - &SUBSYS &CELL - ABC [angstrom] 10.0 10.0 10.0 + ABC [angstrom] 10.0 10.0 10.0 PERIODIC XYZ &END CELL &COORD -O 6.631 6.403 0.17 -H 7.41859 5.87177 0.17 -H 5.86762 5.83753 0.17 -Pt 6.63115 6.403 -2.21036 -Pt 5.24522 4.0025 -2.21036 -Pt 8.01708 4.0025 -2.21036 + O 6.631 6.403 0.17 + H 7.41859 5.87177 0.17 + H 5.86762 5.83753 0.17 + Pt 6.63115 6.403 -2.21036 + Pt 5.24522 4.0025 -2.21036 + Pt 8.01708 4.0025 -2.21036 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT mult_forceeval - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - FLUSH_SHOULD_FLUSH -&END GLOBAL - diff --git a/tests/Fist/regtest-13/SF6_auto_excl.inp b/tests/Fist/regtest-13/SF6_auto_excl.inp index 0717cd69c0..39d76b48f8 100644 --- a/tests/Fist/regtest-13/SF6_auto_excl.inp +++ b/tests/Fist/regtest-13/SF6_auto_excl.inp @@ -1,7 +1,25 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT SF6_auto_excl + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD + &BEND + ATOMS F S F + K [hartree*rad^-2] 0.2 + KIND HARMONIC + THETA0 [deg] 100 + &END BEND + &BOND + ATOMS F S + K [hartree*bohr^-2] 0.5 + KIND HARMONIC + R0 [angstrom] 1.564 + &END BOND &CHARGE ATOM S CHARGE 1.2 @@ -10,18 +28,6 @@ ATOM F CHARGE -0.2 &END CHARGE - &BOND - ATOMS F S - KIND HARMONIC - K [hartree*bohr^-2] 0.5 - R0 [angstrom] 1.564 - &END BOND - &BEND - ATOMS F S F - KIND HARMONIC - K [hartree*rad^-2] 0.2 - THETA0 [deg] 100 - &END BEND &NONBONDED &LENNARD-JONES ATOMS F F @@ -43,8 +49,8 @@ &POISSON PERIODIC NONE &EWALD - EWALD_TYPE NONE ALPHA .36 + EWALD_TYPE NONE GMAX 51 &END EWALD &END POISSON @@ -76,8 +82,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT SF6_auto_excl - PRINT_LEVEL LOW - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/Fist/regtest-13/SF6_topo_excl.inp b/tests/Fist/regtest-13/SF6_topo_excl.inp index a42a8e1d44..54dddc76dd 100644 --- a/tests/Fist/regtest-13/SF6_topo_excl.inp +++ b/tests/Fist/regtest-13/SF6_topo_excl.inp @@ -1,7 +1,25 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT SF6_topo_excl + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD + &BEND + ATOMS F S F + K [hartree*rad^-2] 0.2 + KIND HARMONIC + THETA0 [deg] 100 + &END BEND + &BOND + ATOMS F S + K [hartree*bohr^-2] 0.5 + KIND HARMONIC + R0 [angstrom] 1.564 + &END BOND &CHARGE ATOM S CHARGE 1.2 @@ -10,18 +28,6 @@ ATOM F CHARGE -0.2 &END CHARGE - &BOND - ATOMS F S - KIND HARMONIC - K [hartree*bohr^-2] 0.5 - R0 [angstrom] 1.564 - &END BOND - &BEND - ATOMS F S F - KIND HARMONIC - K [hartree*rad^-2] 0.2 - THETA0 [deg] 100 - &END BEND &NONBONDED &LENNARD-JONES ATOMS F F @@ -43,8 +49,8 @@ &POISSON PERIODIC NONE &EWALD - EWALD_TYPE NONE ALPHA .36 + EWALD_TYPE NONE GMAX 51 &END EWALD &END POISSON @@ -75,8 +81,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT SF6_topo_excl - PRINT_LEVEL LOW - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/Fist/regtest-13/Si_direct_cell_opt.inp b/tests/Fist/regtest-13/Si_direct_cell_opt.inp index 1fd4810c9a..c3fe2e73ee 100644 --- a/tests/Fist/regtest-13/Si_direct_cell_opt.inp +++ b/tests/Fist/regtest-13/Si_direct_cell_opt.inp @@ -1,100 +1,102 @@ -&FORCE_EVAL - METHOD FIST - &MM - &FORCEFIELD - &SPLINE - EPS_SPLINE 1.0E-8 - &END - &NONBONDED - &TERSOFF - ATOMS Si Si - A 1.8308E3 - B 4.7118E2 - lambda1 2.4799 - lambda2 1.7322 - alpha 0.00 - beta 1.0999E-6 - n 7.8734E-1 - c 1.0039E5 - d 1.6218E1 - h -5.9826E-1 - lambda3 1.7322 - bigR 2.85 - bigD 0.15 - RCUT 10.0 - &END TERSOFF - &END NONBONDED - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE none - &END EWALD - &END POISSON - &END MM - &SUBSYS - &CELL - A 2.56 0.00 2.56 - B 0.00 2.55 2.55 - C 2.54 2.54 0.00 - MULTIPLE_UNIT_CELL 4 4 4 - PERIODIC XYZ - # SYMMETRY rhombohedral - &END CELL - &TOPOLOGY - MULTIPLE_UNIT_CELL 4 4 4 - CONNECTIVITY OFF - &END TOPOLOGY - &COORD - SCALED - Si 0 0 0 - Si 1/2 1/2 1/2 - &END COORD - &PRINT - &ATOMIC_COORDINATES - &END - &CELL - &END - &END - &END SUBSYS - STRESS_TENSOR ANALYTICAL - &PRINT - &STRESS_TENSOR - &END STRESS_TENSOR - &END PRINT -&END FORCE_EVAL &GLOBAL - PREFERRED_DIAG_LIBRARY ScaLAPACK - PRINT_LEVEL medium - PROJECT Si_direct_cell_opt - RUN_TYPE CELL_OPT + PREFERRED_DIAG_LIBRARY ScaLAPACK + PRINT_LEVEL medium + PROJECT Si_direct_cell_opt + RUN_TYPE CELL_OPT &END GLOBAL + &MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 1.0 - CONSTRAINT none - KEEP_ANGLES no - KEEP_SYMMETRY no - MAX_DR 0.00001 - MAX_FORCE 0.000001 - MAX_ITER 400 - OPTIMIZER BFGS - PRESSURE_TOLERANCE [bar] 10.0 - RMS_DR 0.000003 - RMS_FORCE 0.0000003 - TYPE direct_cell_opt - &BFGS - TRUST_RADIUS 0.1 - USE_MODEL_HESSIAN no - USE_RAT_FUN_OPT on - &END BFGS - &END CELL_OPT - &PRINT - &CELL on - &END CELL - &RESTART on - BACKUP_COPIES 0 - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &END PRINT + &CELL_OPT + CONSTRAINT none + EXTERNAL_PRESSURE [bar] 1.0 + KEEP_ANGLES no + KEEP_SYMMETRY no + MAX_DR 0.00001 + MAX_FORCE 0.000001 + MAX_ITER 400 + OPTIMIZER BFGS + PRESSURE_TOLERANCE [bar] 10.0 + RMS_DR 0.000003 + RMS_FORCE 0.0000003 + TYPE direct_cell_opt + &BFGS + TRUST_RADIUS 0.1 + USE_MODEL_HESSIAN no + USE_RAT_FUN_OPT on + &END BFGS + &END CELL_OPT + &PRINT + &CELL on + &END CELL + &RESTART on + BACKUP_COPIES 0 + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &END PRINT &END MOTION + +&FORCE_EVAL + METHOD FIST + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &NONBONDED + &TERSOFF + A 1.8308E3 + ALPHA 0.00 + ATOMS Si Si + B 4.7118E2 + BETA 1.0999E-6 + BIGD 0.15 + BIGR 2.85 + C 1.0039E5 + D 1.6218E1 + H -5.9826E-1 + LAMBDA1 2.4799 + LAMBDA2 1.7322 + LAMBDA3 1.7322 + N 7.8734E-1 + RCUT 10.0 + &END TERSOFF + &END NONBONDED + &SPLINE + EPS_SPLINE 1.0E-8 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + EWALD_TYPE none + &END EWALD + &END POISSON + &END MM + &PRINT + &STRESS_TENSOR + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + A 2.56 0.00 2.56 + B 0.00 2.55 2.55 + C 2.54 2.54 0.00 + MULTIPLE_UNIT_CELL 4 4 4 + PERIODIC XYZ + # SYMMETRY rhombohedral + &END CELL + &COORD + SCALED + Si 0 0 0 + Si 1/2 1/2 1/2 + &END COORD + &PRINT + &ATOMIC_COORDINATES + &END ATOMIC_COORDINATES + &CELL + &END CELL + &END PRINT + &TOPOLOGY + CONNECTIVITY OFF + MULTIPLE_UNIT_CELL 4 4 4 + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-13/Si_direct_cell_opt_sym.inp b/tests/Fist/regtest-13/Si_direct_cell_opt_sym.inp index 9521b4b3ff..8255be9589 100644 --- a/tests/Fist/regtest-13/Si_direct_cell_opt_sym.inp +++ b/tests/Fist/regtest-13/Si_direct_cell_opt_sym.inp @@ -1,100 +1,102 @@ -&FORCE_EVAL - METHOD FIST - &MM - &FORCEFIELD - &SPLINE - EPS_SPLINE 1.0E-8 - &END - &NONBONDED - &TERSOFF - ATOMS Si Si - A 1.8308E3 - B 4.7118E2 - lambda1 2.4799 - lambda2 1.7322 - alpha 0.00 - beta 1.0999E-6 - n 7.8734E-1 - c 1.0039E5 - d 1.6218E1 - h -5.9826E-1 - lambda3 1.7322 - bigR 2.85 - bigD 0.15 - RCUT 10.0 - &END TERSOFF - &END NONBONDED - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE none - &END EWALD - &END POISSON - &END MM - &SUBSYS - &CELL - A 2.56 0.00 2.56 - B 0.00 2.55 2.55 - C 2.54 2.54 0.00 - MULTIPLE_UNIT_CELL 4 4 4 - PERIODIC XYZ - SYMMETRY rhombohedral - &END CELL - &TOPOLOGY - MULTIPLE_UNIT_CELL 4 4 4 - CONNECTIVITY OFF - &END TOPOLOGY - &COORD - SCALED - Si 0 0 0 - Si 1/2 1/2 1/2 - &END COORD - &PRINT - &ATOMIC_COORDINATES - &END - &CELL - &END - &END - &END SUBSYS - STRESS_TENSOR ANALYTICAL - &PRINT - &STRESS_TENSOR - &END STRESS_TENSOR - &END PRINT -&END FORCE_EVAL &GLOBAL - PREFERRED_DIAG_LIBRARY ScaLAPACK - PRINT_LEVEL medium - PROJECT Si_direct_cell_opt - RUN_TYPE CELL_OPT + PREFERRED_DIAG_LIBRARY ScaLAPACK + PRINT_LEVEL medium + PROJECT Si_direct_cell_opt + RUN_TYPE CELL_OPT &END GLOBAL + &MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 1.0 - CONSTRAINT none - KEEP_ANGLES no - KEEP_SYMMETRY yes - MAX_DR 0.00001 - MAX_FORCE 0.000001 - MAX_ITER 400 - OPTIMIZER BFGS - PRESSURE_TOLERANCE [bar] 10.0 - RMS_DR 0.000003 - RMS_FORCE 0.0000003 - TYPE direct_cell_opt - &BFGS - TRUST_RADIUS 0.1 - USE_MODEL_HESSIAN no - USE_RAT_FUN_OPT on - &END BFGS - &END CELL_OPT - &PRINT - &CELL on - &END CELL - &RESTART on - BACKUP_COPIES 0 - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &END PRINT + &CELL_OPT + CONSTRAINT none + EXTERNAL_PRESSURE [bar] 1.0 + KEEP_ANGLES no + KEEP_SYMMETRY yes + MAX_DR 0.00001 + MAX_FORCE 0.000001 + MAX_ITER 400 + OPTIMIZER BFGS + PRESSURE_TOLERANCE [bar] 10.0 + RMS_DR 0.000003 + RMS_FORCE 0.0000003 + TYPE direct_cell_opt + &BFGS + TRUST_RADIUS 0.1 + USE_MODEL_HESSIAN no + USE_RAT_FUN_OPT on + &END BFGS + &END CELL_OPT + &PRINT + &CELL on + &END CELL + &RESTART on + BACKUP_COPIES 0 + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &END PRINT &END MOTION + +&FORCE_EVAL + METHOD FIST + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &NONBONDED + &TERSOFF + A 1.8308E3 + ALPHA 0.00 + ATOMS Si Si + B 4.7118E2 + BETA 1.0999E-6 + BIGD 0.15 + BIGR 2.85 + C 1.0039E5 + D 1.6218E1 + H -5.9826E-1 + LAMBDA1 2.4799 + LAMBDA2 1.7322 + LAMBDA3 1.7322 + N 7.8734E-1 + RCUT 10.0 + &END TERSOFF + &END NONBONDED + &SPLINE + EPS_SPLINE 1.0E-8 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + EWALD_TYPE none + &END EWALD + &END POISSON + &END MM + &PRINT + &STRESS_TENSOR + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + A 2.56 0.00 2.56 + B 0.00 2.55 2.55 + C 2.54 2.54 0.00 + MULTIPLE_UNIT_CELL 4 4 4 + PERIODIC XYZ + SYMMETRY rhombohedral + &END CELL + &COORD + SCALED + Si 0 0 0 + Si 1/2 1/2 1/2 + &END COORD + &PRINT + &ATOMIC_COORDINATES + &END ATOMIC_COORDINATES + &CELL + &END CELL + &END PRINT + &TOPOLOGY + CONNECTIVITY OFF + MULTIPLE_UNIT_CELL 4 4 4 + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-13/Si_geo_opt_cell_opt.inp b/tests/Fist/regtest-13/Si_geo_opt_cell_opt.inp index 505ae8a0d4..ad7ea356a1 100644 --- a/tests/Fist/regtest-13/Si_geo_opt_cell_opt.inp +++ b/tests/Fist/regtest-13/Si_geo_opt_cell_opt.inp @@ -1,117 +1,119 @@ -&FORCE_EVAL - METHOD FIST - &MM - &FORCEFIELD - &SPLINE - EPS_SPLINE 1.0E-8 - &END - &NONBONDED - &TERSOFF - ATOMS Si Si - A 1.8308E3 - B 4.7118E2 - lambda1 2.4799 - lambda2 1.7322 - alpha 0.00 - beta 1.0999E-6 - n 7.8734E-1 - c 1.0039E5 - d 1.6218E1 - h -5.9826E-1 - lambda3 1.7322 - bigR 2.85 - bigD 0.15 - RCUT 10.0 - &END TERSOFF - &END NONBONDED - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE none - &END EWALD - &END POISSON - &END MM - &SUBSYS - &CELL - A 2.56 0.00 2.56 - B 0.00 2.55 2.55 - C 2.54 2.54 0.00 - MULTIPLE_UNIT_CELL 4 4 4 - PERIODIC XYZ - # SYMMETRY rhombohedral - &END CELL - &TOPOLOGY - MULTIPLE_UNIT_CELL 4 4 4 - CONNECTIVITY OFF - &END TOPOLOGY - &COORD - SCALED - Si 0 0 0 - Si 1/2 1/2 1/2 - &END COORD - &PRINT - &ATOMIC_COORDINATES - &END - &CELL - &END - &END - &END SUBSYS - STRESS_TENSOR ANALYTICAL - &PRINT - &STRESS_TENSOR - &END STRESS_TENSOR - &END PRINT -&END FORCE_EVAL &GLOBAL - PREFERRED_DIAG_LIBRARY ScaLAPACK - PRINT_LEVEL medium - PROJECT Si_direct_cell_opt - RUN_TYPE CELL_OPT + PREFERRED_DIAG_LIBRARY ScaLAPACK + PRINT_LEVEL medium + PROJECT Si_direct_cell_opt + RUN_TYPE CELL_OPT &END GLOBAL + &MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 1.0 - CONSTRAINT none - KEEP_ANGLES no - KEEP_SYMMETRY no - MAX_DR 0.00001 - MAX_FORCE 0.000001 - MAX_ITER 400 - OPTIMIZER BFGS - PRESSURE_TOLERANCE [bar] 10.0 - RMS_DR 0.000003 - RMS_FORCE 0.0000003 - TYPE geo_opt - &BFGS - TRUST_RADIUS 0.1 - USE_MODEL_HESSIAN no - USE_RAT_FUN_OPT on - &RESTART on - &END RESTART - &END BFGS - &END CELL_OPT - &GEO_OPT - MAX_DR 0.00001 - MAX_FORCE 0.000001 - MAX_ITER 400 - OPTIMIZER BFGS - RMS_DR 0.000003 - RMS_FORCE 0.0000003 - &BFGS - TRUST_RADIUS 0.1 - USE_MODEL_HESSIAN no - USE_RAT_FUN_OPT on - &RESTART off - &END RESTART - &END BFGS - &END GEO_OPT - &PRINT - &CELL on - &END CELL - &RESTART on - BACKUP_COPIES 0 - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &END PRINT + &CELL_OPT + CONSTRAINT none + EXTERNAL_PRESSURE [bar] 1.0 + KEEP_ANGLES no + KEEP_SYMMETRY no + MAX_DR 0.00001 + MAX_FORCE 0.000001 + MAX_ITER 400 + OPTIMIZER BFGS + PRESSURE_TOLERANCE [bar] 10.0 + RMS_DR 0.000003 + RMS_FORCE 0.0000003 + TYPE geo_opt + &BFGS + TRUST_RADIUS 0.1 + USE_MODEL_HESSIAN no + USE_RAT_FUN_OPT on + &RESTART on + &END RESTART + &END BFGS + &END CELL_OPT + &GEO_OPT + MAX_DR 0.00001 + MAX_FORCE 0.000001 + MAX_ITER 400 + OPTIMIZER BFGS + RMS_DR 0.000003 + RMS_FORCE 0.0000003 + &BFGS + TRUST_RADIUS 0.1 + USE_MODEL_HESSIAN no + USE_RAT_FUN_OPT on + &RESTART off + &END RESTART + &END BFGS + &END GEO_OPT + &PRINT + &CELL on + &END CELL + &RESTART on + BACKUP_COPIES 0 + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &END PRINT &END MOTION + +&FORCE_EVAL + METHOD FIST + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &NONBONDED + &TERSOFF + A 1.8308E3 + ALPHA 0.00 + ATOMS Si Si + B 4.7118E2 + BETA 1.0999E-6 + BIGD 0.15 + BIGR 2.85 + C 1.0039E5 + D 1.6218E1 + H -5.9826E-1 + LAMBDA1 2.4799 + LAMBDA2 1.7322 + LAMBDA3 1.7322 + N 7.8734E-1 + RCUT 10.0 + &END TERSOFF + &END NONBONDED + &SPLINE + EPS_SPLINE 1.0E-8 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + EWALD_TYPE none + &END EWALD + &END POISSON + &END MM + &PRINT + &STRESS_TENSOR + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + A 2.56 0.00 2.56 + B 0.00 2.55 2.55 + C 2.54 2.54 0.00 + MULTIPLE_UNIT_CELL 4 4 4 + PERIODIC XYZ + # SYMMETRY rhombohedral + &END CELL + &COORD + SCALED + Si 0 0 0 + Si 1/2 1/2 1/2 + &END COORD + &PRINT + &ATOMIC_COORDINATES + &END ATOMIC_COORDINATES + &CELL + &END CELL + &END PRINT + &TOPOLOGY + CONNECTIVITY OFF + MULTIPLE_UNIT_CELL 4 4 4 + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-13/Si_nosym_hexagonal.inp b/tests/Fist/regtest-13/Si_nosym_hexagonal.inp index 8285d7cfb2..5e495dd022 100644 --- a/tests/Fist/regtest-13/Si_nosym_hexagonal.inp +++ b/tests/Fist/regtest-13/Si_nosym_hexagonal.inp @@ -1,112 +1,113 @@ @SET Sqrt3 1.7320508075688772 - &FORCE_EVAL - METHOD FIST - &MM - &FORCEFIELD - &SPLINE - EPS_SPLINE 1.0E-8 - &END - &NONBONDED - &TERSOFF - ATOMS Si Si - A 1.8308E3 - B 4.7118E2 - lambda1 2.4799 - lambda2 1.7322 - alpha 0.00 - beta 1.0999E-6 - n 7.8734E-1 - c 1.0039E5 - d 1.6218E1 - h -5.9826E-1 - lambda3 1.7322 - bigR 2.85 - bigD 0.15 - RCUT 10.0 - &END TERSOFF - &END NONBONDED - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE none - &END EWALD - &END POISSON - &END MM - &SUBSYS - &CELL - # Test function parsing - A -3.85000/-2 -3.85*+SQRT(3.000e00)/2 COS(+9.E001) - B +3.850/+2.0 -0.385E1*-TAN(+6E+01)/2 -LOG(01)/-10 - C -SIN(0) +000/342 +LOG10(+0.10)*6.366*+EXP(-00.000)/-COS(0.000E-5) - MULTIPLE_UNIT_CELL 3 3 3 - PERIODIC XYZ - &CELL_REF - # CELL and CELL_REF should coincide if parsing works - A 3.850/2 -3.850*${Sqrt3}/2 0 - B 3.850/2 3.850*${Sqrt3}/2 0 - C 0 0 6.366 - MULTIPLE_UNIT_CELL 3 3 3 - PERIODIC XYZ - &END CELL_REF - &END CELL - &TOPOLOGY - MULTIPLE_UNIT_CELL 3 3 3 - CONNECTIVITY OFF - &END TOPOLOGY - &COORD - SCALED - Si 1/3 2/3 0.063 - Si 1/3 2/3 0.437 - Si 2/3 1/3 0.563 - Si 2/3 1/3 0.937 - &END COORD + METHOD FIST + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &NONBONDED + &TERSOFF + A 1.8308E3 + ALPHA 0.00 + ATOMS Si Si + B 4.7118E2 + BETA 1.0999E-6 + BIGD 0.15 + BIGR 2.85 + C 1.0039E5 + D 1.6218E1 + H -5.9826E-1 + LAMBDA1 2.4799 + LAMBDA2 1.7322 + LAMBDA3 1.7322 + N 7.8734E-1 + RCUT 10.0 + &END TERSOFF + &END NONBONDED + &SPLINE + EPS_SPLINE 1.0E-8 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + EWALD_TYPE none + &END EWALD + &END POISSON + &END MM &PRINT - &ATOMIC_COORDINATES - &END - &CELL - &END - &END - &END SUBSYS - STRESS_TENSOR ANALYTICAL - &PRINT - &STRESS_TENSOR - &END STRESS_TENSOR - &END PRINT + &STRESS_TENSOR + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + # Test function parsing + A -3.85000/-2 -3.85*+SQRT(3.000e00)/2 COS(+9.E001) + B +3.850/+2.0 -0.385E1*-TAN(+6E+01)/2 -LOG(01)/-10 + C -SIN(0) +000/342 +LOG10(+0.10)*6.366*+EXP(-00.000)/-COS(0.000E-5) + MULTIPLE_UNIT_CELL 3 3 3 + PERIODIC XYZ + &CELL_REF + # CELL and CELL_REF should coincide if parsing works + A 3.850/2 -3.850*${Sqrt3}/2 0 + B 3.850/2 3.850*${Sqrt3}/2 0 + C 0 0 6.366 + MULTIPLE_UNIT_CELL 3 3 3 + PERIODIC XYZ + &END CELL_REF + &END CELL + &COORD + SCALED + Si 1/3 2/3 0.063 + Si 1/3 2/3 0.437 + Si 2/3 1/3 0.563 + Si 2/3 1/3 0.937 + &END COORD + &PRINT + &ATOMIC_COORDINATES + &END ATOMIC_COORDINATES + &CELL + &END CELL + &END PRINT + &TOPOLOGY + CONNECTIVITY OFF + MULTIPLE_UNIT_CELL 3 3 3 + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL + &GLOBAL - PREFERRED_DIAG_LIBRARY ScaLAPACK - PRINT_LEVEL medium - PROJECT Si_direct_cell_opt - RUN_TYPE CELL_OPT + PREFERRED_DIAG_LIBRARY ScaLAPACK + PRINT_LEVEL medium + PROJECT Si_direct_cell_opt + RUN_TYPE CELL_OPT &END GLOBAL + &MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 1.0 - CONSTRAINT none - KEEP_ANGLES no - KEEP_SYMMETRY no - MAX_DR 0.00001 - MAX_FORCE 0.000001 - MAX_ITER 400 - OPTIMIZER BFGS - PRESSURE_TOLERANCE [bar] 10.0 - RMS_DR 0.000003 - RMS_FORCE 0.0000003 - TYPE direct_cell_opt - &BFGS - TRUST_RADIUS 0.1 - USE_MODEL_HESSIAN no - USE_RAT_FUN_OPT on - &END BFGS - &END CELL_OPT - &PRINT - &CELL on - &END CELL - &RESTART on - BACKUP_COPIES 0 - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &END PRINT + &CELL_OPT + CONSTRAINT none + EXTERNAL_PRESSURE [bar] 1.0 + KEEP_ANGLES no + KEEP_SYMMETRY no + MAX_DR 0.00001 + MAX_FORCE 0.000001 + MAX_ITER 400 + OPTIMIZER BFGS + PRESSURE_TOLERANCE [bar] 10.0 + RMS_DR 0.000003 + RMS_FORCE 0.0000003 + TYPE direct_cell_opt + &BFGS + TRUST_RADIUS 0.1 + USE_MODEL_HESSIAN no + USE_RAT_FUN_OPT on + &END BFGS + &END CELL_OPT + &PRINT + &CELL on + &END CELL + &RESTART on + BACKUP_COPIES 0 + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &END PRINT &END MOTION diff --git a/tests/Fist/regtest-13/Si_nosym_hexagonal_abc.inp b/tests/Fist/regtest-13/Si_nosym_hexagonal_abc.inp index 88d1a70d08..a3c3c3bfa7 100644 --- a/tests/Fist/regtest-13/Si_nosym_hexagonal_abc.inp +++ b/tests/Fist/regtest-13/Si_nosym_hexagonal_abc.inp @@ -1,100 +1,102 @@ -&FORCE_EVAL - METHOD FIST - &MM - &FORCEFIELD - &SPLINE - EPS_SPLINE 1.0E-8 - &END - &NONBONDED - &TERSOFF - ATOMS Si Si - A 1.8308E3 - B 4.7118E2 - lambda1 2.4799 - lambda2 1.7322 - alpha 0.00 - beta 1.0999E-6 - n 7.8734E-1 - c 1.0039E5 - d 1.6218E1 - h -5.9826E-1 - lambda3 1.7322 - bigR 2.85 - bigD 0.15 - RCUT 10.0 - &END TERSOFF - &END NONBONDED - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE none - &END EWALD - &END POISSON - &END MM - &SUBSYS - &CELL - ABC 3.850 3.850 6.366 - ANGLES 90.0 90.0 120.0 - MULTIPLE_UNIT_CELL 3 3 3 - PERIODIC XYZ - &END CELL - &TOPOLOGY - MULTIPLE_UNIT_CELL 3 3 3 - CONNECTIVITY OFF - &END TOPOLOGY - &COORD - SCALED - Si 1/3 2/3 0.063 - Si 1/3 2/3 0.437 - Si 2/3 1/3 0.563 - Si 2/3 1/3 0.937 - &END COORD - &PRINT - &ATOMIC_COORDINATES - &END - &CELL - &END - &END - &END SUBSYS - STRESS_TENSOR ANALYTICAL - &PRINT - &STRESS_TENSOR - &END STRESS_TENSOR - &END PRINT -&END FORCE_EVAL &GLOBAL - PREFERRED_DIAG_LIBRARY ScaLAPACK - PRINT_LEVEL medium - PROJECT Si_direct_cell_opt - RUN_TYPE CELL_OPT + PREFERRED_DIAG_LIBRARY ScaLAPACK + PRINT_LEVEL medium + PROJECT Si_direct_cell_opt + RUN_TYPE CELL_OPT &END GLOBAL + &MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 1.0 - CONSTRAINT none - KEEP_ANGLES no - KEEP_SYMMETRY no - MAX_DR 0.00001 - MAX_FORCE 0.000001 - MAX_ITER 400 - OPTIMIZER BFGS - PRESSURE_TOLERANCE [bar] 10.0 - RMS_DR 0.000003 - RMS_FORCE 0.0000003 - TYPE direct_cell_opt - &BFGS - TRUST_RADIUS 0.1 - USE_MODEL_HESSIAN no - USE_RAT_FUN_OPT on - &END BFGS - &END CELL_OPT - &PRINT - &CELL on - &END CELL - &RESTART on - BACKUP_COPIES 0 - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &END PRINT + &CELL_OPT + CONSTRAINT none + EXTERNAL_PRESSURE [bar] 1.0 + KEEP_ANGLES no + KEEP_SYMMETRY no + MAX_DR 0.00001 + MAX_FORCE 0.000001 + MAX_ITER 400 + OPTIMIZER BFGS + PRESSURE_TOLERANCE [bar] 10.0 + RMS_DR 0.000003 + RMS_FORCE 0.0000003 + TYPE direct_cell_opt + &BFGS + TRUST_RADIUS 0.1 + USE_MODEL_HESSIAN no + USE_RAT_FUN_OPT on + &END BFGS + &END CELL_OPT + &PRINT + &CELL on + &END CELL + &RESTART on + BACKUP_COPIES 0 + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &END PRINT &END MOTION + +&FORCE_EVAL + METHOD FIST + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &NONBONDED + &TERSOFF + A 1.8308E3 + ALPHA 0.00 + ATOMS Si Si + B 4.7118E2 + BETA 1.0999E-6 + BIGD 0.15 + BIGR 2.85 + C 1.0039E5 + D 1.6218E1 + H -5.9826E-1 + LAMBDA1 2.4799 + LAMBDA2 1.7322 + LAMBDA3 1.7322 + N 7.8734E-1 + RCUT 10.0 + &END TERSOFF + &END NONBONDED + &SPLINE + EPS_SPLINE 1.0E-8 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + EWALD_TYPE none + &END EWALD + &END POISSON + &END MM + &PRINT + &STRESS_TENSOR + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + ABC 3.850 3.850 6.366 + ANGLES 90.0 90.0 120.0 + MULTIPLE_UNIT_CELL 3 3 3 + PERIODIC XYZ + &END CELL + &COORD + SCALED + Si 1/3 2/3 0.063 + Si 1/3 2/3 0.437 + Si 2/3 1/3 0.563 + Si 2/3 1/3 0.937 + &END COORD + &PRINT + &ATOMIC_COORDINATES + &END ATOMIC_COORDINATES + &CELL + &END CELL + &END PRINT + &TOPOLOGY + CONNECTIVITY OFF + MULTIPLE_UNIT_CELL 3 3 3 + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-13/Si_sym_hexagonal_gamma_120.inp b/tests/Fist/regtest-13/Si_sym_hexagonal_gamma_120.inp index ba74cfe80f..e1e5cce97e 100644 --- a/tests/Fist/regtest-13/Si_sym_hexagonal_gamma_120.inp +++ b/tests/Fist/regtest-13/Si_sym_hexagonal_gamma_120.inp @@ -1,104 +1,105 @@ @SET Sqrt3 1.7320508075688772 - &FORCE_EVAL - METHOD FIST - &MM - &FORCEFIELD - &SPLINE - EPS_SPLINE 1.0E-8 - &END - &NONBONDED - &TERSOFF - ATOMS Si Si - A 1.8308E3 - B 4.7118E2 - lambda1 2.4799 - lambda2 1.7322 - alpha 0.00 - beta 1.0999E-6 - n 7.8734E-1 - c 1.0039E5 - d 1.6218E1 - h -5.9826E-1 - lambda3 1.7322 - bigR 2.85 - bigD 0.15 - RCUT 10.0 - &END TERSOFF - &END NONBONDED - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE none - &END EWALD - &END POISSON - &END MM - &SUBSYS - &CELL - A 3.850/2 -3.850*${Sqrt3}/2 0 - B 3.850/2 3.850*${Sqrt3}/2 0 - C 0 0 6.366 - MULTIPLE_UNIT_CELL 3 3 3 - PERIODIC XYZ - SYMMETRY hexagonal_gamma_120 - &END CELL - &TOPOLOGY - MULTIPLE_UNIT_CELL 3 3 3 - CONNECTIVITY OFF - &END TOPOLOGY - &COORD - SCALED - Si 1/3 2/3 0.063 - Si 1/3 2/3 0.437 - Si 2/3 1/3 0.563 - Si 2/3 1/3 0.937 - &END COORD + METHOD FIST + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &NONBONDED + &TERSOFF + A 1.8308E3 + ALPHA 0.00 + ATOMS Si Si + B 4.7118E2 + BETA 1.0999E-6 + BIGD 0.15 + BIGR 2.85 + C 1.0039E5 + D 1.6218E1 + H -5.9826E-1 + LAMBDA1 2.4799 + LAMBDA2 1.7322 + LAMBDA3 1.7322 + N 7.8734E-1 + RCUT 10.0 + &END TERSOFF + &END NONBONDED + &SPLINE + EPS_SPLINE 1.0E-8 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + EWALD_TYPE none + &END EWALD + &END POISSON + &END MM &PRINT - &ATOMIC_COORDINATES - &END - &CELL - &END - &END - &END SUBSYS - STRESS_TENSOR ANALYTICAL - &PRINT - &STRESS_TENSOR - &END STRESS_TENSOR - &END PRINT + &STRESS_TENSOR + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + A 3.850/2 -3.850*${Sqrt3}/2 0 + B 3.850/2 3.850*${Sqrt3}/2 0 + C 0 0 6.366 + MULTIPLE_UNIT_CELL 3 3 3 + PERIODIC XYZ + SYMMETRY hexagonal_gamma_120 + &END CELL + &COORD + SCALED + Si 1/3 2/3 0.063 + Si 1/3 2/3 0.437 + Si 2/3 1/3 0.563 + Si 2/3 1/3 0.937 + &END COORD + &PRINT + &ATOMIC_COORDINATES + &END ATOMIC_COORDINATES + &CELL + &END CELL + &END PRINT + &TOPOLOGY + CONNECTIVITY OFF + MULTIPLE_UNIT_CELL 3 3 3 + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL + &GLOBAL - PREFERRED_DIAG_LIBRARY ScaLAPACK - PRINT_LEVEL medium - PROJECT Si_direct_cell_opt - RUN_TYPE CELL_OPT + PREFERRED_DIAG_LIBRARY ScaLAPACK + PRINT_LEVEL medium + PROJECT Si_direct_cell_opt + RUN_TYPE CELL_OPT &END GLOBAL + &MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 1.0 - CONSTRAINT none - KEEP_ANGLES no - KEEP_SYMMETRY no - MAX_DR 0.00001 - MAX_FORCE 0.000001 - MAX_ITER 400 - OPTIMIZER BFGS - PRESSURE_TOLERANCE [bar] 10.0 - RMS_DR 0.000003 - RMS_FORCE 0.0000003 - TYPE direct_cell_opt - &BFGS - TRUST_RADIUS 0.1 - USE_MODEL_HESSIAN no - USE_RAT_FUN_OPT on - &END BFGS - &END CELL_OPT - &PRINT - &CELL on - &END CELL - &RESTART on - BACKUP_COPIES 0 - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &END PRINT + &CELL_OPT + CONSTRAINT none + EXTERNAL_PRESSURE [bar] 1.0 + KEEP_ANGLES no + KEEP_SYMMETRY no + MAX_DR 0.00001 + MAX_FORCE 0.000001 + MAX_ITER 400 + OPTIMIZER BFGS + PRESSURE_TOLERANCE [bar] 10.0 + RMS_DR 0.000003 + RMS_FORCE 0.0000003 + TYPE direct_cell_opt + &BFGS + TRUST_RADIUS 0.1 + USE_MODEL_HESSIAN no + USE_RAT_FUN_OPT on + &END BFGS + &END CELL_OPT + &PRINT + &CELL on + &END CELL + &RESTART on + BACKUP_COPIES 0 + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &END PRINT &END MOTION diff --git a/tests/Fist/regtest-13/check_ex_14.inp b/tests/Fist/regtest-13/check_ex_14.inp index ee729bab8d..f4f07e0845 100644 --- a/tests/Fist/regtest-13/check_ex_14.inp +++ b/tests/Fist/regtest-13/check_ex_14.inp @@ -1,17 +1,23 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT check_ex_14 + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - VDW_SCALE14 0.0 - EI_SCALE14 0.0 - parm_file_name ../sample_pot/h2o2_amber.pot - parmtype CHM + EI_SCALE14 0.0 + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/h2o2_amber.pot SHIFT_CUTOFF .false. + VDW_SCALE14 0.0 &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 51 &END EWALD &END POISSON @@ -21,15 +27,10 @@ ABC 20.0 20.0 20.0 &END CELL &TOPOLOGY - CONN_FILE_NAME ../sample_psf/h2o2_amber.psf CONNECTIVITY UPSF - COORD_FILE_NAME ../sample_pdb/h2o2_amber.pdb + CONN_FILE_NAME ../sample_psf/h2o2_amber.psf COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/h2o2_amber.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT check_ex_14 - PRINT_LEVEL LOW - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/Fist/regtest-13/pc-222.inp b/tests/Fist/regtest-13/pc-222.inp index 9e5d38c6c2..ac2923f273 100644 --- a/tests/Fist/regtest-13/pc-222.inp +++ b/tests/Fist/regtest-13/pc-222.inp @@ -1,20 +1,66 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT pc-222 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NPT_I + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &BAROSTAT + PRESSURE 10000. + TIMECON 200. + &END BAROSTAT + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 3 + MTS 2 + TIMECON 200. + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &CELL + &EACH + MD 10 + &END EACH + &END CELL + &RESTART + &EACH + MD 100 + &END EACH + &END RESTART + &TRAJECTORY + &EACH + MD 10 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD - VDW_SCALE14 0.5 - EI_SCALE14 0.8333333 - SHIFT_CUTOFF .FALSE. - PARM_FILE_NAME ../sample_top/pc.top + EI_SCALE14 0.8333333 PARMTYPE AMBER + PARM_FILE_NAME ../sample_top/pc.top + SHIFT_CUTOFF .FALSE. + VDW_SCALE14 0.5 &SPLINE EMAX_SPLINE 1.0 - &END + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE SPME ALPHA .36 + EWALD_TYPE SPME GMAX 64 &END EWALD &END POISSON @@ -25,55 +71,11 @@ MULTIPLE_UNIT_CELL 2 2 2 &END CELL &TOPOLOGY - MULTIPLE_UNIT_CELL 2 2 2 - COORDINATE XYZ - COORD_FILE_NAME ../sample_xyz/pc.xyz CONNECTIVITY AMBER CONN_FILE_NAME ../sample_top/pc.top - &END + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/pc.xyz + MULTIPLE_UNIT_CELL 2 2 2 + &END TOPOLOGY &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PROJECT pc-222 - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NPT_I - STEPS 10 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &BAROSTAT - PRESSURE 10000. - TIMECON 200. - &END BAROSTAT - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 200. - MTS 2 - &END NOSE - &END - &END MD - &PRINT - &RESTART - &EACH - MD 100 - &END - &END - &TRAJECTORY - &EACH - MD 10 - &END - &END - &CELL - &EACH - MD 10 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-13/si_muc_cell_opt.inp b/tests/Fist/regtest-13/si_muc_cell_opt.inp index 5958963600..c6660b7f01 100644 --- a/tests/Fist/regtest-13/si_muc_cell_opt.inp +++ b/tests/Fist/regtest-13/si_muc_cell_opt.inp @@ -1,86 +1,88 @@ -&FORCE_EVAL - METHOD FIST - &MM - &FORCEFIELD - &SPLINE - EPS_SPLINE 1.0E-8 - &END - &NONBONDED - &TERSOFF - ATOMS Si Si - A 1.8308E3 - B 4.7118E2 - lambda1 2.4799 - lambda2 1.7322 - alpha 0.00 - beta 1.0999E-6 - n 7.8734E-1 - c 1.0039E5 - d 1.6218E1 - h -5.9826E-1 - lambda3 1.7322 - bigR 2.85 - bigD 0.15 - RCUT 10.0 - &END TERSOFF - &END NONBONDED - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE none - &END EWALD - &END POISSON - &END MM - &SUBSYS - &CELL - PERIODIC XYZ - A 2.7 0.0 2.7 - B 0.0 2.7 2.7 - C 2.7 2.7 0.0 - MULTIPLE_UNIT_CELL 2 2 2 - &END CELL - &TOPOLOGY - MULTIPLE_UNIT_CELL 2 2 2 - CONNECTIVITY OFF - &END TOPOLOGY - &COORD - Si 0.00 0.00 0.00 - Si 1.35 1.35 1.35 - &END COORD - &PRINT - &ATOMIC_COORDINATES - &END - &CELL - &END - &END - &END SUBSYS - STRESS_TENSOR ANALYTICAL - &PRINT - &STRESS_TENSOR - &END STRESS_TENSOR - &END PRINT -&END FORCE_EVAL &GLOBAL - PROJECT Si_direct_cell_opt - RUN_TYPE CELL_OPT + PROJECT Si_direct_cell_opt + RUN_TYPE CELL_OPT &END GLOBAL + &MOTION - &CELL_OPT - OPTIMIZER BFGS - &END CELL_OPT - &GEO_OPT - OPTIMIZER BFGS - &BFGS - TRUST_RADIUS 0.1 - &END BFGS - &END GEO_OPT - &PRINT - &CELL on - &END CELL - &RESTART on - BACKUP_COPIES 0 - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &END PRINT + &CELL_OPT + OPTIMIZER BFGS + &END CELL_OPT + &GEO_OPT + OPTIMIZER BFGS + &BFGS + TRUST_RADIUS 0.1 + &END BFGS + &END GEO_OPT + &PRINT + &CELL on + &END CELL + &RESTART on + BACKUP_COPIES 0 + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &END PRINT &END MOTION + +&FORCE_EVAL + METHOD FIST + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &NONBONDED + &TERSOFF + A 1.8308E3 + ALPHA 0.00 + ATOMS Si Si + B 4.7118E2 + BETA 1.0999E-6 + BIGD 0.15 + BIGR 2.85 + C 1.0039E5 + D 1.6218E1 + H -5.9826E-1 + LAMBDA1 2.4799 + LAMBDA2 1.7322 + LAMBDA3 1.7322 + N 7.8734E-1 + RCUT 10.0 + &END TERSOFF + &END NONBONDED + &SPLINE + EPS_SPLINE 1.0E-8 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + EWALD_TYPE none + &END EWALD + &END POISSON + &END MM + &PRINT + &STRESS_TENSOR + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + A 2.7 0.0 2.7 + B 0.0 2.7 2.7 + C 2.7 2.7 0.0 + MULTIPLE_UNIT_CELL 2 2 2 + PERIODIC XYZ + &END CELL + &COORD + Si 0.00 0.00 0.00 + Si 1.35 1.35 1.35 + &END COORD + &PRINT + &ATOMIC_COORDINATES + &END ATOMIC_COORDINATES + &CELL + &END CELL + &END PRINT + &TOPOLOGY + CONNECTIVITY OFF + MULTIPLE_UNIT_CELL 2 2 2 + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-13/test_ex_14.inp b/tests/Fist/regtest-13/test_ex_14.inp index 057b4528e7..8c2d7f3917 100644 --- a/tests/Fist/regtest-13/test_ex_14.inp +++ b/tests/Fist/regtest-13/test_ex_14.inp @@ -1,17 +1,23 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT test_ex_14 + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - VDW_SCALE14 1.0 - EI_SCALE14 1.0 - parm_file_name ../sample_pot/h2o2_amber.pot - parmtype CHM + EI_SCALE14 1.0 + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/h2o2_amber.pot SHIFT_CUTOFF .false. + VDW_SCALE14 1.0 &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 51 &END EWALD &END POISSON @@ -21,17 +27,12 @@ ABC 20.0 20.0 20.0 &END CELL &TOPOLOGY - CONN_FILE_NAME ../sample_psf/h2o2_amber.psf CONNECTIVITY UPSF - COORD_FILE_NAME ../sample_pdb/h2o2_amber.pdb + CONN_FILE_NAME ../sample_psf/h2o2_amber.psf COORDINATE PDB - EXCLUDE_EI 1-4 + COORD_FILE_NAME ../sample_pdb/h2o2_amber.pdb + EXCLUDE_EI 1-4 EXCLUDE_VDW 1-4 &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT test_ex_14 - PRINT_LEVEL LOW - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/Fist/regtest-14/11_exvdw_11_exei.inp b/tests/Fist/regtest-14/11_exvdw_11_exei.inp index 32a693cb33..8d4a079993 100644 --- a/tests/Fist/regtest-14/11_exvdw_11_exei.inp +++ b/tests/Fist/regtest-14/11_exvdw_11_exei.inp @@ -1,174 +1,176 @@ -&FORCE_EVAL - METHOD FIST -# STRESS_TENSOR ANALYTICAL - &MM - &PRINT - &FF_INFO ON - &END FF_INFO - &END PRINT - &FORCEFIELD - &CHARGE - ATOM Si - CHARGE +4.0 - &END CHARGE - &BOND - ATOMS Si O - K 0.00 - KIND HARMONIC - R0 1.0 - # Just a fake bond term - &END BOND - &BEND - ATOMS O Si O - K 0.07707 - KIND HARMONIC - THETA0 1.91061 - ## Si-O-Si 0.07707 1.91061 0.0-1.8/0.0-1.8/0.0-3.2 - &END BEND - ############################## shells ################3 - &SHELL O - MAX_DISTANCE 0.1 - CORE_CHARGE 0.87 - MASS_FRACTION 0.2 - SHELL_CHARGE -2.87 - SPRING [eV*angstrom^-2] 74.92 - &END SHELL - &NONBONDED - &WILLIAMS - ATOMS Si O - A [eV] 1283.90700 - B [angstrom^-1] 3.11993 - C [eV*angstrom^6] 10.66158 - RCUT 12.0 - ##V(r) = A*EXP(-B*r) - C / r^6 . - ## Si-O 1283.90700 3.11993 10.66158 - &END WILLIAMS - &WILLIAMS - ATOMS O O - A [eV] 22764.00000 - B [angstrom^-1] 3.11993 - C [eV*angstrom^6] 27.87900 - RCUT 12.0 - ##V(r) = A*EXP(-B*r) - C / r^6 . - ##Osi-Osi 22764.00000 3.11993 27.87900 - &END WILLIAMS - &LENNARD-JONES - ATOMS Si Si - EPSILON 0.0 - RCUT 1.0 - SIGMA 3.12619 - ## Lennard-Jones e rho(A) - ## Ow-Ow 131.00029 3.12619 0.0-12.0 - &END LENNARD-JONES - &END NONBONDED - &SPLINE - EMAX_SPLINE 1000.0 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA .35 - GMAX 20 - O_SPLINE 6 - &END EWALD - &END POISSON - &END MM - &SUBSYS - &CELL - ABC 10 10 10 - &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/sio2.xyz - COORDINATE XYZ - CONNECTIVITY PSF - CONN_FILE_NAME ../sample_psf/sio2.psf - EXCLUDE_VDW 1-1 - EXCLUDE_EI 1-1 - &EXCLUDE_VDW_LIST - &END - &EXCLUDE_EI_LIST - &END - &END TOPOLOGY - &PRINT - &TOPOLOGY_INFO - UTIL_INFO - &END - &END - &END SUBSYS -&END FORCE_EVAL &GLOBAL + PRINT_LEVEL LOW PROJECT 11_exvdw_11_exei RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &MOTION &MD ENSEMBLE NVT STEPS 1000 - TIMESTEP 0.1 TEMPERATURE 300.0 - &SHELL - TEMPERATURE 25.0 - TEMP_TOL 25.0 - &END - &THERMOSTAT - REGION MOLECULE - TYPE NOSE - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 5 - MTS 2 - &END NOSE - &END THERMOSTAT - &BAROSTAT + TIMESTEP 0.1 + &BAROSTAT PRESSURE 1.0 TIMECON 1000 - &END BAROSTAT + &END BAROSTAT &PRINT - &PROGRAM_RUN_INFO - &EACH - MD 5 - &END EACH - &END PROGRAM_RUN_INFO - &ENERGY - &EACH - MD 5 - &END EACH + &ENERGY + &EACH + MD 5 + &END EACH &END ENERGY - &END PRINT + &PROGRAM_RUN_INFO + &EACH + MD 5 + &END EACH + &END PROGRAM_RUN_INFO + &END PRINT + &SHELL + TEMPERATURE 25.0 + TEMP_TOL 25.0 + &END SHELL + &THERMOSTAT + REGION MOLECULE + TYPE NOSE + &NOSE + LENGTH 3 + MTS 2 + TIMECON 5 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT &END MD &PRINT + &CELL + &EACH + MD 10 + &END EACH + &END CELL + &RESTART + &EACH + MD 1000 + &END EACH + &END RESTART + &RESTART_HISTORY + &EACH + MD 1000 + &END EACH + &END RESTART_HISTORY + &SHELL_TRAJECTORY + &EACH + MD 1 + &END EACH + &END SHELL_TRAJECTORY + &SHELL_VELOCITIES OFF + &END SHELL_VELOCITIES &TRAJECTORY &EACH - MD 1 - GEO_OPT 1 - &END EACH + GEO_OPT 1 + MD 1 + &END EACH &END TRAJECTORY &VELOCITIES OFF &END VELOCITIES - &CELL - &EACH - MD 10 - &END EACH - &END CELL - &RESTART_HISTORY - &EACH - MD 1000 - &END EACH - &END RESTART_HISTORY - &RESTART - &EACH - MD 1000 - &END EACH - &END RESTART - &SHELL_TRAJECTORY - &EACH - MD 1 - &END - &END - &SHELL_VELOCITIES OFF - &END - &END PRINT + &END PRINT &END MOTION + +&FORCE_EVAL + METHOD FIST + # STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &BEND + ATOMS O Si O + K 0.07707 + KIND HARMONIC + THETA0 1.91061 + ## Si-O-Si 0.07707 1.91061 0.0-1.8/0.0-1.8/0.0-3.2 + &END BEND + &BOND + ATOMS Si O + K 0.00 + KIND HARMONIC + R0 1.0 + # Just a fake bond term + &END BOND + &CHARGE + ATOM Si + CHARGE +4.0 + &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS Si Si + EPSILON 0.0 + RCUT 1.0 + SIGMA 3.12619 + ## Lennard-Jones e rho(A) + ## Ow-Ow 131.00029 3.12619 0.0-12.0 + &END LENNARD-JONES + &WILLIAMS + A [eV] 1283.90700 + ATOMS Si O + B [angstrom^-1] 3.11993 + C [eV*angstrom^6] 10.66158 + RCUT 12.0 + ##V(r) = A*EXP(-B*r) - C / r^6 . + ## Si-O 1283.90700 3.11993 10.66158 + &END WILLIAMS + &WILLIAMS + A [eV] 22764.00000 + ATOMS O O + B [angstrom^-1] 3.11993 + C [eV*angstrom^6] 27.87900 + RCUT 12.0 + ##V(r) = A*EXP(-B*r) - C / r^6 . + ##Osi-Osi 22764.00000 3.11993 27.87900 + &END WILLIAMS + &END NONBONDED + ############################## shells ################3 + &SHELL O + CORE_CHARGE 0.87 + MASS_FRACTION 0.2 + MAX_DISTANCE 0.1 + SHELL_CHARGE -2.87 + SPRING [eV*angstrom^-2] 74.92 + &END SHELL + &SPLINE + EMAX_SPLINE 1000.0 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA .35 + EWALD_TYPE spme + GMAX 20 + O_SPLINE 6 + &END EWALD + &END POISSON + &PRINT + &FF_INFO ON + &END FF_INFO + &END PRINT + &END MM + &SUBSYS + &CELL + ABC 10 10 10 + &END CELL + &PRINT + &TOPOLOGY_INFO + UTIL_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY PSF + CONN_FILE_NAME ../sample_psf/sio2.psf + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/sio2.xyz + EXCLUDE_EI 1-1 + EXCLUDE_VDW 1-1 + &EXCLUDE_EI_LIST + &END EXCLUDE_EI_LIST + &EXCLUDE_VDW_LIST + &END EXCLUDE_VDW_LIST + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-14/11_exvdw_12_exei.inp b/tests/Fist/regtest-14/11_exvdw_12_exei.inp index 68e82c90b3..1b6a0de648 100644 --- a/tests/Fist/regtest-14/11_exvdw_12_exei.inp +++ b/tests/Fist/regtest-14/11_exvdw_12_exei.inp @@ -1,170 +1,172 @@ -&FORCE_EVAL - METHOD FIST -# STRESS_TENSOR ANALYTICAL - &MM - &PRINT - &FF_INFO ON - &END FF_INFO - &END PRINT - &FORCEFIELD - &CHARGE - ATOM Si - CHARGE +4.0 - &END CHARGE - &BOND - ATOMS Si O - K 0.00 - KIND HARMONIC - R0 1.0 - # Just a fake bond term - &END BOND - &BEND - ATOMS O Si O - K 0.07707 - KIND HARMONIC - THETA0 1.91061 - ## Si-O-Si 0.07707 1.91061 0.0-1.8/0.0-1.8/0.0-3.2 - &END BEND - ############################## shells ################3 - &SHELL O - MAX_DISTANCE 0.1 - CORE_CHARGE 0.87 - MASS_FRACTION 0.2 - SHELL_CHARGE -2.87 - SPRING [eV*angstrom^-2] 74.92 - &END SHELL - &NONBONDED - &WILLIAMS - ATOMS Si O - A [eV] 1283.90700 - B [angstrom^-1] 3.11993 - C [eV*angstrom^6] 10.66158 - RCUT 12.0 - ##V(r) = A*EXP(-B*r) - C / r^6 . - ## Si-O 1283.90700 3.11993 10.66158 - &END WILLIAMS - &WILLIAMS - ATOMS O O - A [eV] 22764.00000 - B [angstrom^-1] 3.11993 - C [eV*angstrom^6] 27.87900 - RCUT 12.0 - ##V(r) = A*EXP(-B*r) - C / r^6 . - ##Osi-Osi 22764.00000 3.11993 27.87900 - &END WILLIAMS - &LENNARD-JONES - ATOMS Si Si - EPSILON 0.0 - RCUT 1.0 - SIGMA 3.12619 - ## Lennard-Jones e rho(A) - ## Ow-Ow 131.00029 3.12619 0.0-12.0 - &END LENNARD-JONES - &END NONBONDED - &SPLINE - EMAX_SPLINE 1000.0 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA .35 - GMAX 20 - O_SPLINE 6 - &END EWALD - &END POISSON - &END MM - &SUBSYS - &CELL - ABC 10 10 10 - &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/sio2.xyz - COORDINATE XYZ - CONNECTIVITY PSF - CONN_FILE_NAME ../sample_psf/sio2.psf - EXCLUDE_VDW 1-1 - EXCLUDE_EI 1-2 - &END TOPOLOGY - &PRINT - &TOPOLOGY_INFO - UTIL_INFO - &END - &END - &END SUBSYS -&END FORCE_EVAL &GLOBAL + PRINT_LEVEL LOW PROJECT 11_exvdw_12_exei RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &MOTION &MD ENSEMBLE NVT STEPS 1000 - TIMESTEP 0.1 TEMPERATURE 300.0 - &SHELL - TEMPERATURE 25.0 - TEMP_TOL 25.0 - &END - &THERMOSTAT - REGION MOLECULE - TYPE NOSE - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 5 - MTS 2 - &END NOSE - &END THERMOSTAT - &BAROSTAT + TIMESTEP 0.1 + &BAROSTAT PRESSURE 1.0 TIMECON 1000 - &END BAROSTAT + &END BAROSTAT &PRINT - &PROGRAM_RUN_INFO - &EACH - MD 5 - &END EACH - &END PROGRAM_RUN_INFO - &ENERGY - &EACH - MD 5 - &END EACH + &ENERGY + &EACH + MD 5 + &END EACH &END ENERGY - &END PRINT + &PROGRAM_RUN_INFO + &EACH + MD 5 + &END EACH + &END PROGRAM_RUN_INFO + &END PRINT + &SHELL + TEMPERATURE 25.0 + TEMP_TOL 25.0 + &END SHELL + &THERMOSTAT + REGION MOLECULE + TYPE NOSE + &NOSE + LENGTH 3 + MTS 2 + TIMECON 5 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT &END MD &PRINT + &CELL + &EACH + MD 10 + &END EACH + &END CELL + &RESTART + &EACH + MD 1000 + &END EACH + &END RESTART + &RESTART_HISTORY + &EACH + MD 1000 + &END EACH + &END RESTART_HISTORY + &SHELL_TRAJECTORY + &EACH + MD 1 + &END EACH + &END SHELL_TRAJECTORY + &SHELL_VELOCITIES OFF + &END SHELL_VELOCITIES &TRAJECTORY &EACH - MD 1 - GEO_OPT 1 - &END EACH + GEO_OPT 1 + MD 1 + &END EACH &END TRAJECTORY &VELOCITIES OFF &END VELOCITIES - &CELL - &EACH - MD 10 - &END EACH - &END CELL - &RESTART_HISTORY - &EACH - MD 1000 - &END EACH - &END RESTART_HISTORY - &RESTART - &EACH - MD 1000 - &END EACH - &END RESTART - &SHELL_TRAJECTORY - &EACH - MD 1 - &END - &END - &SHELL_VELOCITIES OFF - &END - &END PRINT + &END PRINT &END MOTION + +&FORCE_EVAL + METHOD FIST + # STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &BEND + ATOMS O Si O + K 0.07707 + KIND HARMONIC + THETA0 1.91061 + ## Si-O-Si 0.07707 1.91061 0.0-1.8/0.0-1.8/0.0-3.2 + &END BEND + &BOND + ATOMS Si O + K 0.00 + KIND HARMONIC + R0 1.0 + # Just a fake bond term + &END BOND + &CHARGE + ATOM Si + CHARGE +4.0 + &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS Si Si + EPSILON 0.0 + RCUT 1.0 + SIGMA 3.12619 + ## Lennard-Jones e rho(A) + ## Ow-Ow 131.00029 3.12619 0.0-12.0 + &END LENNARD-JONES + &WILLIAMS + A [eV] 1283.90700 + ATOMS Si O + B [angstrom^-1] 3.11993 + C [eV*angstrom^6] 10.66158 + RCUT 12.0 + ##V(r) = A*EXP(-B*r) - C / r^6 . + ## Si-O 1283.90700 3.11993 10.66158 + &END WILLIAMS + &WILLIAMS + A [eV] 22764.00000 + ATOMS O O + B [angstrom^-1] 3.11993 + C [eV*angstrom^6] 27.87900 + RCUT 12.0 + ##V(r) = A*EXP(-B*r) - C / r^6 . + ##Osi-Osi 22764.00000 3.11993 27.87900 + &END WILLIAMS + &END NONBONDED + ############################## shells ################3 + &SHELL O + CORE_CHARGE 0.87 + MASS_FRACTION 0.2 + MAX_DISTANCE 0.1 + SHELL_CHARGE -2.87 + SPRING [eV*angstrom^-2] 74.92 + &END SHELL + &SPLINE + EMAX_SPLINE 1000.0 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA .35 + EWALD_TYPE spme + GMAX 20 + O_SPLINE 6 + &END EWALD + &END POISSON + &PRINT + &FF_INFO ON + &END FF_INFO + &END PRINT + &END MM + &SUBSYS + &CELL + ABC 10 10 10 + &END CELL + &PRINT + &TOPOLOGY_INFO + UTIL_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY PSF + CONN_FILE_NAME ../sample_psf/sio2.psf + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/sio2.xyz + EXCLUDE_EI 1-2 + EXCLUDE_VDW 1-1 + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-14/12_exvdw_12_exei.inp b/tests/Fist/regtest-14/12_exvdw_12_exei.inp index f0a71b9b77..c6b7b391eb 100644 --- a/tests/Fist/regtest-14/12_exvdw_12_exei.inp +++ b/tests/Fist/regtest-14/12_exvdw_12_exei.inp @@ -1,170 +1,172 @@ -&FORCE_EVAL - METHOD FIST -# STRESS_TENSOR ANALYTICAL - &MM - &PRINT - &FF_INFO ON - &END FF_INFO - &END PRINT - &FORCEFIELD - &CHARGE - ATOM Si - CHARGE +4.0 - &END CHARGE - &BOND - ATOMS Si O - K 0.00 - KIND HARMONIC - R0 1.0 - # Just a fake bond term - &END BOND - &BEND - ATOMS O Si O - K 0.07707 - KIND HARMONIC - THETA0 1.91061 - ## Si-O-Si 0.07707 1.91061 0.0-1.8/0.0-1.8/0.0-3.2 - &END BEND - ############################## shells ################3 - &SHELL O - MAX_DISTANCE 0.1 - CORE_CHARGE 0.87 - MASS_FRACTION 0.2 - SHELL_CHARGE -2.87 - SPRING [eV*angstrom^-2] 74.92 - &END SHELL - &NONBONDED - &WILLIAMS - ATOMS Si O - A [eV] 1283.90700 - B [angstrom^-1] 3.11993 - C [eV*angstrom^6] 10.66158 - RCUT 12.0 - ##V(r) = A*EXP(-B*r) - C / r^6 . - ## Si-O 1283.90700 3.11993 10.66158 - &END WILLIAMS - &WILLIAMS - ATOMS O O - A [eV] 22764.00000 - B [angstrom^-1] 3.11993 - C [eV*angstrom^6] 27.87900 - RCUT 12.0 - ##V(r) = A*EXP(-B*r) - C / r^6 . - ##Osi-Osi 22764.00000 3.11993 27.87900 - &END WILLIAMS - &LENNARD-JONES - ATOMS Si Si - EPSILON 0.0 - RCUT 1.0 - SIGMA 3.12619 - ## Lennard-Jones e rho(A) - ## Ow-Ow 131.00029 3.12619 0.0-12.0 - &END LENNARD-JONES - &END NONBONDED - &SPLINE - EMAX_SPLINE 1000.0 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA .35 - GMAX 20 - O_SPLINE 6 - &END EWALD - &END POISSON - &END MM - &SUBSYS - &CELL - ABC 10 10 10 - &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/sio2.xyz - COORDINATE XYZ - CONNECTIVITY PSF - CONN_FILE_NAME ../sample_psf/sio2.psf - EXCLUDE_VDW 1-2 - EXCLUDE_EI 1-2 - &END TOPOLOGY - &PRINT - &TOPOLOGY_INFO - UTIL_INFO - &END - &END - &END SUBSYS -&END FORCE_EVAL &GLOBAL + PRINT_LEVEL LOW PROJECT 12_exvdw_12_exei RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &MOTION &MD ENSEMBLE NVT STEPS 1000 - TIMESTEP 0.1 TEMPERATURE 300.0 - &SHELL - TEMPERATURE 25.0 - TEMP_TOL 25.0 - &END - &THERMOSTAT - REGION MOLECULE - TYPE NOSE - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 5 - MTS 2 - &END NOSE - &END THERMOSTAT - &BAROSTAT + TIMESTEP 0.1 + &BAROSTAT PRESSURE 1.0 TIMECON 1000 - &END BAROSTAT + &END BAROSTAT &PRINT - &PROGRAM_RUN_INFO - &EACH - MD 5 - &END EACH - &END PROGRAM_RUN_INFO - &ENERGY - &EACH - MD 5 - &END EACH + &ENERGY + &EACH + MD 5 + &END EACH &END ENERGY - &END PRINT + &PROGRAM_RUN_INFO + &EACH + MD 5 + &END EACH + &END PROGRAM_RUN_INFO + &END PRINT + &SHELL + TEMPERATURE 25.0 + TEMP_TOL 25.0 + &END SHELL + &THERMOSTAT + REGION MOLECULE + TYPE NOSE + &NOSE + LENGTH 3 + MTS 2 + TIMECON 5 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT &END MD &PRINT + &CELL + &EACH + MD 10 + &END EACH + &END CELL + &RESTART + &EACH + MD 1000 + &END EACH + &END RESTART + &RESTART_HISTORY + &EACH + MD 1000 + &END EACH + &END RESTART_HISTORY + &SHELL_TRAJECTORY + &EACH + MD 1 + &END EACH + &END SHELL_TRAJECTORY + &SHELL_VELOCITIES OFF + &END SHELL_VELOCITIES &TRAJECTORY &EACH - MD 1 - GEO_OPT 1 - &END EACH + GEO_OPT 1 + MD 1 + &END EACH &END TRAJECTORY &VELOCITIES OFF &END VELOCITIES - &CELL - &EACH - MD 10 - &END EACH - &END CELL - &RESTART_HISTORY - &EACH - MD 1000 - &END EACH - &END RESTART_HISTORY - &RESTART - &EACH - MD 1000 - &END EACH - &END RESTART - &SHELL_TRAJECTORY - &EACH - MD 1 - &END - &END - &SHELL_VELOCITIES OFF - &END - &END PRINT + &END PRINT &END MOTION + +&FORCE_EVAL + METHOD FIST + # STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &BEND + ATOMS O Si O + K 0.07707 + KIND HARMONIC + THETA0 1.91061 + ## Si-O-Si 0.07707 1.91061 0.0-1.8/0.0-1.8/0.0-3.2 + &END BEND + &BOND + ATOMS Si O + K 0.00 + KIND HARMONIC + R0 1.0 + # Just a fake bond term + &END BOND + &CHARGE + ATOM Si + CHARGE +4.0 + &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS Si Si + EPSILON 0.0 + RCUT 1.0 + SIGMA 3.12619 + ## Lennard-Jones e rho(A) + ## Ow-Ow 131.00029 3.12619 0.0-12.0 + &END LENNARD-JONES + &WILLIAMS + A [eV] 1283.90700 + ATOMS Si O + B [angstrom^-1] 3.11993 + C [eV*angstrom^6] 10.66158 + RCUT 12.0 + ##V(r) = A*EXP(-B*r) - C / r^6 . + ## Si-O 1283.90700 3.11993 10.66158 + &END WILLIAMS + &WILLIAMS + A [eV] 22764.00000 + ATOMS O O + B [angstrom^-1] 3.11993 + C [eV*angstrom^6] 27.87900 + RCUT 12.0 + ##V(r) = A*EXP(-B*r) - C / r^6 . + ##Osi-Osi 22764.00000 3.11993 27.87900 + &END WILLIAMS + &END NONBONDED + ############################## shells ################3 + &SHELL O + CORE_CHARGE 0.87 + MASS_FRACTION 0.2 + MAX_DISTANCE 0.1 + SHELL_CHARGE -2.87 + SPRING [eV*angstrom^-2] 74.92 + &END SHELL + &SPLINE + EMAX_SPLINE 1000.0 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA .35 + EWALD_TYPE spme + GMAX 20 + O_SPLINE 6 + &END EWALD + &END POISSON + &PRINT + &FF_INFO ON + &END FF_INFO + &END PRINT + &END MM + &SUBSYS + &CELL + ABC 10 10 10 + &END CELL + &PRINT + &TOPOLOGY_INFO + UTIL_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY PSF + CONN_FILE_NAME ../sample_psf/sio2.psf + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/sio2.xyz + EXCLUDE_EI 1-2 + EXCLUDE_VDW 1-2 + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-14/12_exvdw_12_exei_list_1.inp b/tests/Fist/regtest-14/12_exvdw_12_exei_list_1.inp index 550e53f631..1efa573032 100644 --- a/tests/Fist/regtest-14/12_exvdw_12_exei_list_1.inp +++ b/tests/Fist/regtest-14/12_exvdw_12_exei_list_1.inp @@ -1,175 +1,177 @@ -&FORCE_EVAL - METHOD FIST -# STRESS_TENSOR ANALYTICAL - &MM - &PRINT - &FF_INFO ON - &END FF_INFO - &END PRINT - &FORCEFIELD - &CHARGE - ATOM Si - CHARGE +4.0 - &END CHARGE - &BOND - ATOMS Si O - K 0.00 - KIND HARMONIC - R0 1.0 - # Just a fake bond term - &END BOND - &BEND - ATOMS O Si O - K 0.07707 - KIND HARMONIC - THETA0 1.91061 - ## Si-O-Si 0.07707 1.91061 0.0-1.8/0.0-1.8/0.0-3.2 - &END BEND - ############################## shells ################3 - &SHELL O - MAX_DISTANCE 0.1 - CORE_CHARGE 0.87 - MASS_FRACTION 0.2 - SHELL_CHARGE -2.87 - SPRING [eV*angstrom^-2] 74.92 - &END SHELL - &NONBONDED - &WILLIAMS - ATOMS Si O - A [eV] 1283.90700 - B [angstrom^-1] 3.11993 - C [eV*angstrom^6] 10.66158 - RCUT 12.0 - ##V(r) = A*EXP(-B*r) - C / r^6 . - ## Si-O 1283.90700 3.11993 10.66158 - &END WILLIAMS - &WILLIAMS - ATOMS O O - A [eV] 22764.00000 - B [angstrom^-1] 3.11993 - C [eV*angstrom^6] 27.87900 - RCUT 12.0 - ##V(r) = A*EXP(-B*r) - C / r^6 . - ##Osi-Osi 22764.00000 3.11993 27.87900 - &END WILLIAMS - &LENNARD-JONES - ATOMS Si Si - EPSILON 0.0 - RCUT 1.0 - SIGMA 3.12619 - ## Lennard-Jones e rho(A) - ## Ow-Ow 131.00029 3.12619 0.0-12.0 - &END LENNARD-JONES - &END NONBONDED - &SPLINE - EMAX_SPLINE 1000.0 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA .35 - GMAX 20 - O_SPLINE 6 - &END EWALD - &END POISSON - &END MM - &SUBSYS - &CELL - ABC 10 10 10 - &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/sio2.xyz - COORDINATE XYZ - CONNECTIVITY PSF - CONN_FILE_NAME ../sample_psf/sio2.psf - EXCLUDE_VDW 1-2 - EXCLUDE_EI 1-2 - &EXCLUDE_VDW_LIST - BOND Si O - &END - &EXCLUDE_EI_LIST - &END - &END TOPOLOGY - &PRINT - &TOPOLOGY_INFO - UTIL_INFO - &END - &END - &END SUBSYS -&END FORCE_EVAL &GLOBAL + PRINT_LEVEL LOW PROJECT 12_exvdw_12_exei_list_1 RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &MOTION &MD ENSEMBLE NVT STEPS 1000 - TIMESTEP 0.1 TEMPERATURE 300.0 - &SHELL - TEMPERATURE 25.0 - TEMP_TOL 25.0 - &END - &THERMOSTAT - REGION MOLECULE - TYPE NOSE - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 5 - MTS 2 - &END NOSE - &END THERMOSTAT - &BAROSTAT + TIMESTEP 0.1 + &BAROSTAT PRESSURE 1.0 TIMECON 1000 - &END BAROSTAT + &END BAROSTAT &PRINT - &PROGRAM_RUN_INFO - &EACH - MD 5 - &END EACH - &END PROGRAM_RUN_INFO - &ENERGY - &EACH - MD 5 - &END EACH + &ENERGY + &EACH + MD 5 + &END EACH &END ENERGY - &END PRINT + &PROGRAM_RUN_INFO + &EACH + MD 5 + &END EACH + &END PROGRAM_RUN_INFO + &END PRINT + &SHELL + TEMPERATURE 25.0 + TEMP_TOL 25.0 + &END SHELL + &THERMOSTAT + REGION MOLECULE + TYPE NOSE + &NOSE + LENGTH 3 + MTS 2 + TIMECON 5 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT &END MD &PRINT + &CELL + &EACH + MD 10 + &END EACH + &END CELL + &RESTART + &EACH + MD 1000 + &END EACH + &END RESTART + &RESTART_HISTORY + &EACH + MD 1000 + &END EACH + &END RESTART_HISTORY + &SHELL_TRAJECTORY + &EACH + MD 1 + &END EACH + &END SHELL_TRAJECTORY + &SHELL_VELOCITIES OFF + &END SHELL_VELOCITIES &TRAJECTORY &EACH - MD 1 - GEO_OPT 1 - &END EACH + GEO_OPT 1 + MD 1 + &END EACH &END TRAJECTORY &VELOCITIES OFF &END VELOCITIES - &CELL - &EACH - MD 10 - &END EACH - &END CELL - &RESTART_HISTORY - &EACH - MD 1000 - &END EACH - &END RESTART_HISTORY - &RESTART - &EACH - MD 1000 - &END EACH - &END RESTART - &SHELL_TRAJECTORY - &EACH - MD 1 - &END - &END - &SHELL_VELOCITIES OFF - &END - &END PRINT + &END PRINT &END MOTION + +&FORCE_EVAL + METHOD FIST + # STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &BEND + ATOMS O Si O + K 0.07707 + KIND HARMONIC + THETA0 1.91061 + ## Si-O-Si 0.07707 1.91061 0.0-1.8/0.0-1.8/0.0-3.2 + &END BEND + &BOND + ATOMS Si O + K 0.00 + KIND HARMONIC + R0 1.0 + # Just a fake bond term + &END BOND + &CHARGE + ATOM Si + CHARGE +4.0 + &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS Si Si + EPSILON 0.0 + RCUT 1.0 + SIGMA 3.12619 + ## Lennard-Jones e rho(A) + ## Ow-Ow 131.00029 3.12619 0.0-12.0 + &END LENNARD-JONES + &WILLIAMS + A [eV] 1283.90700 + ATOMS Si O + B [angstrom^-1] 3.11993 + C [eV*angstrom^6] 10.66158 + RCUT 12.0 + ##V(r) = A*EXP(-B*r) - C / r^6 . + ## Si-O 1283.90700 3.11993 10.66158 + &END WILLIAMS + &WILLIAMS + A [eV] 22764.00000 + ATOMS O O + B [angstrom^-1] 3.11993 + C [eV*angstrom^6] 27.87900 + RCUT 12.0 + ##V(r) = A*EXP(-B*r) - C / r^6 . + ##Osi-Osi 22764.00000 3.11993 27.87900 + &END WILLIAMS + &END NONBONDED + ############################## shells ################3 + &SHELL O + CORE_CHARGE 0.87 + MASS_FRACTION 0.2 + MAX_DISTANCE 0.1 + SHELL_CHARGE -2.87 + SPRING [eV*angstrom^-2] 74.92 + &END SHELL + &SPLINE + EMAX_SPLINE 1000.0 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA .35 + EWALD_TYPE spme + GMAX 20 + O_SPLINE 6 + &END EWALD + &END POISSON + &PRINT + &FF_INFO ON + &END FF_INFO + &END PRINT + &END MM + &SUBSYS + &CELL + ABC 10 10 10 + &END CELL + &PRINT + &TOPOLOGY_INFO + UTIL_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY PSF + CONN_FILE_NAME ../sample_psf/sio2.psf + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/sio2.xyz + EXCLUDE_EI 1-2 + EXCLUDE_VDW 1-2 + &EXCLUDE_EI_LIST + &END EXCLUDE_EI_LIST + &EXCLUDE_VDW_LIST + BOND Si O + &END EXCLUDE_VDW_LIST + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-14/12_exvdw_12_exei_list_1_check.inp b/tests/Fist/regtest-14/12_exvdw_12_exei_list_1_check.inp index 215d6fbc1c..282e9213cb 100644 --- a/tests/Fist/regtest-14/12_exvdw_12_exei_list_1_check.inp +++ b/tests/Fist/regtest-14/12_exvdw_12_exei_list_1_check.inp @@ -1,170 +1,172 @@ -&FORCE_EVAL - METHOD FIST -# STRESS_TENSOR ANALYTICAL - &MM - &PRINT - &FF_INFO ON - &END FF_INFO - &END PRINT - &FORCEFIELD - &CHARGE - ATOM Si - CHARGE +4.0 - &END CHARGE - &BOND - ATOMS Si O - K 0.00 - KIND HARMONIC - R0 1.0 - # Just a fake bond term - &END BOND - &BEND - ATOMS O Si O - K 0.07707 - KIND HARMONIC - THETA0 1.91061 - ## Si-O-Si 0.07707 1.91061 0.0-1.8/0.0-1.8/0.0-3.2 - &END BEND - ############################## shells ################3 - &SHELL O - MAX_DISTANCE 0.1 - CORE_CHARGE 0.87 - MASS_FRACTION 0.2 - SHELL_CHARGE -2.87 - SPRING [eV*angstrom^-2] 74.92 - &END SHELL - &NONBONDED - &WILLIAMS - ATOMS Si O - A [eV] 1283.90700 - B [angstrom^-1] 3.11993 - C [eV*angstrom^6] 10.66158 - RCUT 12.0 - ##V(r) = A*EXP(-B*r) - C / r^6 . - ## Si-O 1283.90700 3.11993 10.66158 - &END WILLIAMS - &WILLIAMS - ATOMS O O - A [eV] 22764.00000 - B [angstrom^-1] 3.11993 - C [eV*angstrom^6] 27.87900 - RCUT 12.0 - ##V(r) = A*EXP(-B*r) - C / r^6 . - ##Osi-Osi 22764.00000 3.11993 27.87900 - &END WILLIAMS - &LENNARD-JONES - ATOMS Si Si - EPSILON 0.0 - RCUT 1.0 - SIGMA 3.12619 - ## Lennard-Jones e rho(A) - ## Ow-Ow 131.00029 3.12619 0.0-12.0 - &END LENNARD-JONES - &END NONBONDED - &SPLINE - EMAX_SPLINE 1000.0 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA .35 - GMAX 20 - O_SPLINE 6 - &END EWALD - &END POISSON - &END MM - &SUBSYS - &CELL - ABC 10 10 10 - &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/sio2.xyz - COORDINATE XYZ - CONNECTIVITY PSF - CONN_FILE_NAME ../sample_psf/sio2.psf - EXCLUDE_VDW 1-2 - EXCLUDE_EI 1-1 - &END TOPOLOGY - &PRINT - &TOPOLOGY_INFO - UTIL_INFO - &END - &END - &END SUBSYS -&END FORCE_EVAL &GLOBAL + PRINT_LEVEL LOW PROJECT 12_exvdw_12_exei_list_1_check RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &MOTION &MD ENSEMBLE NVT STEPS 1000 - TIMESTEP 0.1 TEMPERATURE 300.0 - &SHELL - TEMPERATURE 25.0 - TEMP_TOL 25.0 - &END - &THERMOSTAT - REGION MOLECULE - TYPE NOSE - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 5 - MTS 2 - &END NOSE - &END THERMOSTAT - &BAROSTAT + TIMESTEP 0.1 + &BAROSTAT PRESSURE 1.0 TIMECON 1000 - &END BAROSTAT + &END BAROSTAT &PRINT - &PROGRAM_RUN_INFO - &EACH - MD 5 - &END EACH - &END PROGRAM_RUN_INFO - &ENERGY - &EACH - MD 5 - &END EACH + &ENERGY + &EACH + MD 5 + &END EACH &END ENERGY - &END PRINT + &PROGRAM_RUN_INFO + &EACH + MD 5 + &END EACH + &END PROGRAM_RUN_INFO + &END PRINT + &SHELL + TEMPERATURE 25.0 + TEMP_TOL 25.0 + &END SHELL + &THERMOSTAT + REGION MOLECULE + TYPE NOSE + &NOSE + LENGTH 3 + MTS 2 + TIMECON 5 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT &END MD &PRINT + &CELL + &EACH + MD 10 + &END EACH + &END CELL + &RESTART + &EACH + MD 1000 + &END EACH + &END RESTART + &RESTART_HISTORY + &EACH + MD 1000 + &END EACH + &END RESTART_HISTORY + &SHELL_TRAJECTORY + &EACH + MD 1 + &END EACH + &END SHELL_TRAJECTORY + &SHELL_VELOCITIES OFF + &END SHELL_VELOCITIES &TRAJECTORY &EACH - MD 1 - GEO_OPT 1 - &END EACH + GEO_OPT 1 + MD 1 + &END EACH &END TRAJECTORY &VELOCITIES OFF &END VELOCITIES - &CELL - &EACH - MD 10 - &END EACH - &END CELL - &RESTART_HISTORY - &EACH - MD 1000 - &END EACH - &END RESTART_HISTORY - &RESTART - &EACH - MD 1000 - &END EACH - &END RESTART - &SHELL_TRAJECTORY - &EACH - MD 1 - &END - &END - &SHELL_VELOCITIES OFF - &END - &END PRINT + &END PRINT &END MOTION + +&FORCE_EVAL + METHOD FIST + # STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &BEND + ATOMS O Si O + K 0.07707 + KIND HARMONIC + THETA0 1.91061 + ## Si-O-Si 0.07707 1.91061 0.0-1.8/0.0-1.8/0.0-3.2 + &END BEND + &BOND + ATOMS Si O + K 0.00 + KIND HARMONIC + R0 1.0 + # Just a fake bond term + &END BOND + &CHARGE + ATOM Si + CHARGE +4.0 + &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS Si Si + EPSILON 0.0 + RCUT 1.0 + SIGMA 3.12619 + ## Lennard-Jones e rho(A) + ## Ow-Ow 131.00029 3.12619 0.0-12.0 + &END LENNARD-JONES + &WILLIAMS + A [eV] 1283.90700 + ATOMS Si O + B [angstrom^-1] 3.11993 + C [eV*angstrom^6] 10.66158 + RCUT 12.0 + ##V(r) = A*EXP(-B*r) - C / r^6 . + ## Si-O 1283.90700 3.11993 10.66158 + &END WILLIAMS + &WILLIAMS + A [eV] 22764.00000 + ATOMS O O + B [angstrom^-1] 3.11993 + C [eV*angstrom^6] 27.87900 + RCUT 12.0 + ##V(r) = A*EXP(-B*r) - C / r^6 . + ##Osi-Osi 22764.00000 3.11993 27.87900 + &END WILLIAMS + &END NONBONDED + ############################## shells ################3 + &SHELL O + CORE_CHARGE 0.87 + MASS_FRACTION 0.2 + MAX_DISTANCE 0.1 + SHELL_CHARGE -2.87 + SPRING [eV*angstrom^-2] 74.92 + &END SHELL + &SPLINE + EMAX_SPLINE 1000.0 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA .35 + EWALD_TYPE spme + GMAX 20 + O_SPLINE 6 + &END EWALD + &END POISSON + &PRINT + &FF_INFO ON + &END FF_INFO + &END PRINT + &END MM + &SUBSYS + &CELL + ABC 10 10 10 + &END CELL + &PRINT + &TOPOLOGY_INFO + UTIL_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY PSF + CONN_FILE_NAME ../sample_psf/sio2.psf + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/sio2.xyz + EXCLUDE_EI 1-1 + EXCLUDE_VDW 1-2 + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-14/12_exvdw_12_exei_list_2.inp b/tests/Fist/regtest-14/12_exvdw_12_exei_list_2.inp index 98b83d91e6..0064b005ae 100644 --- a/tests/Fist/regtest-14/12_exvdw_12_exei_list_2.inp +++ b/tests/Fist/regtest-14/12_exvdw_12_exei_list_2.inp @@ -1,175 +1,177 @@ -&FORCE_EVAL - METHOD FIST -# STRESS_TENSOR ANALYTICAL - &MM - &PRINT - &FF_INFO ON - &END FF_INFO - &END PRINT - &FORCEFIELD - &CHARGE - ATOM Si - CHARGE +4.0 - &END CHARGE - &BOND - ATOMS Si O - K 0.00 - KIND HARMONIC - R0 1.0 - # Just a fake bond term - &END BOND - &BEND - ATOMS O Si O - K 0.07707 - KIND HARMONIC - THETA0 1.91061 - ## Si-O-Si 0.07707 1.91061 0.0-1.8/0.0-1.8/0.0-3.2 - &END BEND - ############################## shells ################3 - &SHELL O - MAX_DISTANCE 0.1 - CORE_CHARGE 0.87 - MASS_FRACTION 0.2 - SHELL_CHARGE -2.87 - SPRING [eV*angstrom^-2] 74.92 - &END SHELL - &NONBONDED - &WILLIAMS - ATOMS Si O - A [eV] 1283.90700 - B [angstrom^-1] 3.11993 - C [eV*angstrom^6] 10.66158 - RCUT 12.0 - ##V(r) = A*EXP(-B*r) - C / r^6 . - ## Si-O 1283.90700 3.11993 10.66158 - &END WILLIAMS - &WILLIAMS - ATOMS O O - A [eV] 22764.00000 - B [angstrom^-1] 3.11993 - C [eV*angstrom^6] 27.87900 - RCUT 12.0 - ##V(r) = A*EXP(-B*r) - C / r^6 . - ##Osi-Osi 22764.00000 3.11993 27.87900 - &END WILLIAMS - &LENNARD-JONES - ATOMS Si Si - EPSILON 0.0 - RCUT 1.0 - SIGMA 3.12619 - ## Lennard-Jones e rho(A) - ## Ow-Ow 131.00029 3.12619 0.0-12.0 - &END LENNARD-JONES - &END NONBONDED - &SPLINE - EMAX_SPLINE 1000.0 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA .35 - GMAX 20 - O_SPLINE 6 - &END EWALD - &END POISSON - &END MM - &SUBSYS - &CELL - ABC 10 10 10 - &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/sio2.xyz - COORDINATE XYZ - CONNECTIVITY PSF - CONN_FILE_NAME ../sample_psf/sio2.psf - EXCLUDE_VDW 1-2 - EXCLUDE_EI 1-2 - &EXCLUDE_VDW_LIST - &END - &EXCLUDE_EI_LIST - BOND Si O - &END - &END TOPOLOGY - &PRINT - &TOPOLOGY_INFO - UTIL_INFO - &END - &END - &END SUBSYS -&END FORCE_EVAL &GLOBAL + PRINT_LEVEL LOW PROJECT 12_exvdw_12_exei_list_2 RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &MOTION &MD ENSEMBLE NVT STEPS 1000 - TIMESTEP 0.1 TEMPERATURE 300.0 - &SHELL - TEMPERATURE 25.0 - TEMP_TOL 25.0 - &END - &THERMOSTAT - REGION MOLECULE - TYPE NOSE - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 5 - MTS 2 - &END NOSE - &END THERMOSTAT - &BAROSTAT + TIMESTEP 0.1 + &BAROSTAT PRESSURE 1.0 TIMECON 1000 - &END BAROSTAT + &END BAROSTAT &PRINT - &PROGRAM_RUN_INFO - &EACH - MD 5 - &END EACH - &END PROGRAM_RUN_INFO - &ENERGY - &EACH - MD 5 - &END EACH + &ENERGY + &EACH + MD 5 + &END EACH &END ENERGY - &END PRINT + &PROGRAM_RUN_INFO + &EACH + MD 5 + &END EACH + &END PROGRAM_RUN_INFO + &END PRINT + &SHELL + TEMPERATURE 25.0 + TEMP_TOL 25.0 + &END SHELL + &THERMOSTAT + REGION MOLECULE + TYPE NOSE + &NOSE + LENGTH 3 + MTS 2 + TIMECON 5 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT &END MD &PRINT + &CELL + &EACH + MD 10 + &END EACH + &END CELL + &RESTART + &EACH + MD 1000 + &END EACH + &END RESTART + &RESTART_HISTORY + &EACH + MD 1000 + &END EACH + &END RESTART_HISTORY + &SHELL_TRAJECTORY + &EACH + MD 1 + &END EACH + &END SHELL_TRAJECTORY + &SHELL_VELOCITIES OFF + &END SHELL_VELOCITIES &TRAJECTORY &EACH - MD 1 - GEO_OPT 1 - &END EACH + GEO_OPT 1 + MD 1 + &END EACH &END TRAJECTORY &VELOCITIES OFF &END VELOCITIES - &CELL - &EACH - MD 10 - &END EACH - &END CELL - &RESTART_HISTORY - &EACH - MD 1000 - &END EACH - &END RESTART_HISTORY - &RESTART - &EACH - MD 1000 - &END EACH - &END RESTART - &SHELL_TRAJECTORY - &EACH - MD 1 - &END - &END - &SHELL_VELOCITIES OFF - &END - &END PRINT + &END PRINT &END MOTION + +&FORCE_EVAL + METHOD FIST + # STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &BEND + ATOMS O Si O + K 0.07707 + KIND HARMONIC + THETA0 1.91061 + ## Si-O-Si 0.07707 1.91061 0.0-1.8/0.0-1.8/0.0-3.2 + &END BEND + &BOND + ATOMS Si O + K 0.00 + KIND HARMONIC + R0 1.0 + # Just a fake bond term + &END BOND + &CHARGE + ATOM Si + CHARGE +4.0 + &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS Si Si + EPSILON 0.0 + RCUT 1.0 + SIGMA 3.12619 + ## Lennard-Jones e rho(A) + ## Ow-Ow 131.00029 3.12619 0.0-12.0 + &END LENNARD-JONES + &WILLIAMS + A [eV] 1283.90700 + ATOMS Si O + B [angstrom^-1] 3.11993 + C [eV*angstrom^6] 10.66158 + RCUT 12.0 + ##V(r) = A*EXP(-B*r) - C / r^6 . + ## Si-O 1283.90700 3.11993 10.66158 + &END WILLIAMS + &WILLIAMS + A [eV] 22764.00000 + ATOMS O O + B [angstrom^-1] 3.11993 + C [eV*angstrom^6] 27.87900 + RCUT 12.0 + ##V(r) = A*EXP(-B*r) - C / r^6 . + ##Osi-Osi 22764.00000 3.11993 27.87900 + &END WILLIAMS + &END NONBONDED + ############################## shells ################3 + &SHELL O + CORE_CHARGE 0.87 + MASS_FRACTION 0.2 + MAX_DISTANCE 0.1 + SHELL_CHARGE -2.87 + SPRING [eV*angstrom^-2] 74.92 + &END SHELL + &SPLINE + EMAX_SPLINE 1000.0 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA .35 + EWALD_TYPE spme + GMAX 20 + O_SPLINE 6 + &END EWALD + &END POISSON + &PRINT + &FF_INFO ON + &END FF_INFO + &END PRINT + &END MM + &SUBSYS + &CELL + ABC 10 10 10 + &END CELL + &PRINT + &TOPOLOGY_INFO + UTIL_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY PSF + CONN_FILE_NAME ../sample_psf/sio2.psf + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/sio2.xyz + EXCLUDE_EI 1-2 + EXCLUDE_VDW 1-2 + &EXCLUDE_EI_LIST + BOND Si O + &END EXCLUDE_EI_LIST + &EXCLUDE_VDW_LIST + &END EXCLUDE_VDW_LIST + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-14/12_exvdw_12_exei_list_2_c.inp b/tests/Fist/regtest-14/12_exvdw_12_exei_list_2_c.inp index 9b3d7d6a37..26a42823e4 100644 --- a/tests/Fist/regtest-14/12_exvdw_12_exei_list_2_c.inp +++ b/tests/Fist/regtest-14/12_exvdw_12_exei_list_2_c.inp @@ -1,173 +1,175 @@ -&FORCE_EVAL - METHOD FIST -# STRESS_TENSOR ANALYTICAL - &MM - &PRINT - &FF_INFO ON - &END FF_INFO - &END PRINT - &FORCEFIELD - &CHARGE - ATOM Si - CHARGE +4.0 - &END CHARGE - &BOND - ATOMS Si O - K 0.00 - KIND HARMONIC - R0 1.0 - # Just a fake bond term - &END BOND - &BEND - ATOMS O Si O - K 0.07707 - KIND HARMONIC - THETA0 1.91061 - ## Si-O-Si 0.07707 1.91061 0.0-1.8/0.0-1.8/0.0-3.2 - &END BEND - ############################## shells ################3 - &SHELL O - MAX_DISTANCE 0.1 - CORE_CHARGE 0.87 - MASS_FRACTION 0.2 - SHELL_CHARGE -2.87 - SPRING [eV*angstrom^-2] 74.92 - &END SHELL - &NONBONDED - &WILLIAMS - ATOMS Si O - A [eV] 1283.90700 - B [angstrom^-1] 3.11993 - C [eV*angstrom^6] 10.66158 - RCUT 12.0 - ##V(r) = A*EXP(-B*r) - C / r^6 . - ## Si-O 1283.90700 3.11993 10.66158 - &END WILLIAMS - &WILLIAMS - ATOMS O O - A [eV] 22764.00000 - B [angstrom^-1] 3.11993 - C [eV*angstrom^6] 27.87900 - RCUT 12.0 - ##V(r) = A*EXP(-B*r) - C / r^6 . - ##Osi-Osi 22764.00000 3.11993 27.87900 - &END WILLIAMS - &LENNARD-JONES - ATOMS Si Si - EPSILON 0.0 - RCUT 1.0 - SIGMA 3.12619 - ## Lennard-Jones e rho(A) - ## Ow-Ow 131.00029 3.12619 0.0-12.0 - &END LENNARD-JONES - &END NONBONDED - &SPLINE - EMAX_SPLINE 1000.0 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA .35 - GMAX 20 - O_SPLINE 6 - &END EWALD - &END POISSON - &END MM - &SUBSYS - &CELL - ABC 10 10 10 - &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/sio2.xyz - COORDINATE XYZ - CONNECTIVITY PSF - CONN_FILE_NAME ../sample_psf/sio2.psf - EXCLUDE_VDW 1-1 - EXCLUDE_EI 1-2 - &EXCLUDE_EI_LIST - BOND Si O - &END - &END TOPOLOGY - &PRINT - &TOPOLOGY_INFO - UTIL_INFO - &END - &END - &END SUBSYS -&END FORCE_EVAL &GLOBAL + PRINT_LEVEL LOW PROJECT 12_exvdw_12_exei_list_2_c RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &MOTION &MD ENSEMBLE NVT STEPS 1000 - TIMESTEP 0.1 TEMPERATURE 300.0 - &SHELL - TEMPERATURE 25.0 - TEMP_TOL 25.0 - &END - &THERMOSTAT - REGION MOLECULE - TYPE NOSE - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 5 - MTS 2 - &END NOSE - &END THERMOSTAT - &BAROSTAT + TIMESTEP 0.1 + &BAROSTAT PRESSURE 1.0 TIMECON 1000 - &END BAROSTAT + &END BAROSTAT &PRINT - &PROGRAM_RUN_INFO - &EACH - MD 5 - &END EACH - &END PROGRAM_RUN_INFO - &ENERGY - &EACH - MD 5 - &END EACH + &ENERGY + &EACH + MD 5 + &END EACH &END ENERGY - &END PRINT + &PROGRAM_RUN_INFO + &EACH + MD 5 + &END EACH + &END PROGRAM_RUN_INFO + &END PRINT + &SHELL + TEMPERATURE 25.0 + TEMP_TOL 25.0 + &END SHELL + &THERMOSTAT + REGION MOLECULE + TYPE NOSE + &NOSE + LENGTH 3 + MTS 2 + TIMECON 5 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT &END MD &PRINT + &CELL + &EACH + MD 10 + &END EACH + &END CELL + &RESTART + &EACH + MD 1000 + &END EACH + &END RESTART + &RESTART_HISTORY + &EACH + MD 1000 + &END EACH + &END RESTART_HISTORY + &SHELL_TRAJECTORY + &EACH + MD 1 + &END EACH + &END SHELL_TRAJECTORY + &SHELL_VELOCITIES OFF + &END SHELL_VELOCITIES &TRAJECTORY &EACH - MD 1 - GEO_OPT 1 - &END EACH + GEO_OPT 1 + MD 1 + &END EACH &END TRAJECTORY &VELOCITIES OFF &END VELOCITIES - &CELL - &EACH - MD 10 - &END EACH - &END CELL - &RESTART_HISTORY - &EACH - MD 1000 - &END EACH - &END RESTART_HISTORY - &RESTART - &EACH - MD 1000 - &END EACH - &END RESTART - &SHELL_TRAJECTORY - &EACH - MD 1 - &END - &END - &SHELL_VELOCITIES OFF - &END - &END PRINT + &END PRINT &END MOTION + +&FORCE_EVAL + METHOD FIST + # STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &BEND + ATOMS O Si O + K 0.07707 + KIND HARMONIC + THETA0 1.91061 + ## Si-O-Si 0.07707 1.91061 0.0-1.8/0.0-1.8/0.0-3.2 + &END BEND + &BOND + ATOMS Si O + K 0.00 + KIND HARMONIC + R0 1.0 + # Just a fake bond term + &END BOND + &CHARGE + ATOM Si + CHARGE +4.0 + &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS Si Si + EPSILON 0.0 + RCUT 1.0 + SIGMA 3.12619 + ## Lennard-Jones e rho(A) + ## Ow-Ow 131.00029 3.12619 0.0-12.0 + &END LENNARD-JONES + &WILLIAMS + A [eV] 1283.90700 + ATOMS Si O + B [angstrom^-1] 3.11993 + C [eV*angstrom^6] 10.66158 + RCUT 12.0 + ##V(r) = A*EXP(-B*r) - C / r^6 . + ## Si-O 1283.90700 3.11993 10.66158 + &END WILLIAMS + &WILLIAMS + A [eV] 22764.00000 + ATOMS O O + B [angstrom^-1] 3.11993 + C [eV*angstrom^6] 27.87900 + RCUT 12.0 + ##V(r) = A*EXP(-B*r) - C / r^6 . + ##Osi-Osi 22764.00000 3.11993 27.87900 + &END WILLIAMS + &END NONBONDED + ############################## shells ################3 + &SHELL O + CORE_CHARGE 0.87 + MASS_FRACTION 0.2 + MAX_DISTANCE 0.1 + SHELL_CHARGE -2.87 + SPRING [eV*angstrom^-2] 74.92 + &END SHELL + &SPLINE + EMAX_SPLINE 1000.0 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA .35 + EWALD_TYPE spme + GMAX 20 + O_SPLINE 6 + &END EWALD + &END POISSON + &PRINT + &FF_INFO ON + &END FF_INFO + &END PRINT + &END MM + &SUBSYS + &CELL + ABC 10 10 10 + &END CELL + &PRINT + &TOPOLOGY_INFO + UTIL_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY PSF + CONN_FILE_NAME ../sample_psf/sio2.psf + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/sio2.xyz + EXCLUDE_EI 1-2 + EXCLUDE_VDW 1-1 + &EXCLUDE_EI_LIST + BOND Si O + &END EXCLUDE_EI_LIST + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-14/12_exvdw_12_exei_list_empty.inp b/tests/Fist/regtest-14/12_exvdw_12_exei_list_empty.inp index 6cb1f2f3f3..05e3c093c4 100644 --- a/tests/Fist/regtest-14/12_exvdw_12_exei_list_empty.inp +++ b/tests/Fist/regtest-14/12_exvdw_12_exei_list_empty.inp @@ -1,174 +1,176 @@ -&FORCE_EVAL - METHOD FIST -# STRESS_TENSOR ANALYTICAL - &MM - &PRINT - &FF_INFO ON - &END FF_INFO - &END PRINT - &FORCEFIELD - &CHARGE - ATOM Si - CHARGE +4.0 - &END CHARGE - &BOND - ATOMS Si O - K 0.00 - KIND HARMONIC - R0 1.0 - # Just a fake bond term - &END BOND - &BEND - ATOMS O Si O - K 0.07707 - KIND HARMONIC - THETA0 1.91061 - ## Si-O-Si 0.07707 1.91061 0.0-1.8/0.0-1.8/0.0-3.2 - &END BEND - ############################## shells ################3 - &SHELL O - MAX_DISTANCE 0.1 - CORE_CHARGE 0.87 - MASS_FRACTION 0.2 - SHELL_CHARGE -2.87 - SPRING [eV*angstrom^-2] 74.92 - &END SHELL - &NONBONDED - &WILLIAMS - ATOMS Si O - A [eV] 1283.90700 - B [angstrom^-1] 3.11993 - C [eV*angstrom^6] 10.66158 - RCUT 12.0 - ##V(r) = A*EXP(-B*r) - C / r^6 . - ## Si-O 1283.90700 3.11993 10.66158 - &END WILLIAMS - &WILLIAMS - ATOMS O O - A [eV] 22764.00000 - B [angstrom^-1] 3.11993 - C [eV*angstrom^6] 27.87900 - RCUT 12.0 - ##V(r) = A*EXP(-B*r) - C / r^6 . - ##Osi-Osi 22764.00000 3.11993 27.87900 - &END WILLIAMS - &LENNARD-JONES - ATOMS Si Si - EPSILON 0.0 - RCUT 1.0 - SIGMA 3.12619 - ## Lennard-Jones e rho(A) - ## Ow-Ow 131.00029 3.12619 0.0-12.0 - &END LENNARD-JONES - &END NONBONDED - &SPLINE - EMAX_SPLINE 1000.0 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA .35 - GMAX 20 - O_SPLINE 6 - &END EWALD - &END POISSON - &END MM - &SUBSYS - &CELL - ABC 10 10 10 - &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/sio2.xyz - COORDINATE XYZ - CONNECTIVITY PSF - CONN_FILE_NAME ../sample_psf/sio2.psf - EXCLUDE_VDW 1-2 - EXCLUDE_EI 1-2 - &EXCLUDE_VDW_LIST - &END - &EXCLUDE_EI_LIST - &END - &END TOPOLOGY - &PRINT - &TOPOLOGY_INFO - UTIL_INFO - &END - &END - &END SUBSYS -&END FORCE_EVAL &GLOBAL + PRINT_LEVEL LOW PROJECT 12_exvdw_12_exei_list_empty RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &MOTION &MD ENSEMBLE NVT STEPS 1000 - TIMESTEP 0.1 TEMPERATURE 300.0 - &SHELL - TEMPERATURE 25.0 - TEMP_TOL 25.0 - &END - &THERMOSTAT - REGION MOLECULE - TYPE NOSE - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 5 - MTS 2 - &END NOSE - &END THERMOSTAT - &BAROSTAT + TIMESTEP 0.1 + &BAROSTAT PRESSURE 1.0 TIMECON 1000 - &END BAROSTAT + &END BAROSTAT &PRINT - &PROGRAM_RUN_INFO - &EACH - MD 5 - &END EACH - &END PROGRAM_RUN_INFO - &ENERGY - &EACH - MD 5 - &END EACH + &ENERGY + &EACH + MD 5 + &END EACH &END ENERGY - &END PRINT + &PROGRAM_RUN_INFO + &EACH + MD 5 + &END EACH + &END PROGRAM_RUN_INFO + &END PRINT + &SHELL + TEMPERATURE 25.0 + TEMP_TOL 25.0 + &END SHELL + &THERMOSTAT + REGION MOLECULE + TYPE NOSE + &NOSE + LENGTH 3 + MTS 2 + TIMECON 5 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT &END MD &PRINT + &CELL + &EACH + MD 10 + &END EACH + &END CELL + &RESTART + &EACH + MD 1000 + &END EACH + &END RESTART + &RESTART_HISTORY + &EACH + MD 1000 + &END EACH + &END RESTART_HISTORY + &SHELL_TRAJECTORY + &EACH + MD 1 + &END EACH + &END SHELL_TRAJECTORY + &SHELL_VELOCITIES OFF + &END SHELL_VELOCITIES &TRAJECTORY &EACH - MD 1 - GEO_OPT 1 - &END EACH + GEO_OPT 1 + MD 1 + &END EACH &END TRAJECTORY &VELOCITIES OFF &END VELOCITIES - &CELL - &EACH - MD 10 - &END EACH - &END CELL - &RESTART_HISTORY - &EACH - MD 1000 - &END EACH - &END RESTART_HISTORY - &RESTART - &EACH - MD 1000 - &END EACH - &END RESTART - &SHELL_TRAJECTORY - &EACH - MD 1 - &END - &END - &SHELL_VELOCITIES OFF - &END - &END PRINT + &END PRINT &END MOTION + +&FORCE_EVAL + METHOD FIST + # STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &BEND + ATOMS O Si O + K 0.07707 + KIND HARMONIC + THETA0 1.91061 + ## Si-O-Si 0.07707 1.91061 0.0-1.8/0.0-1.8/0.0-3.2 + &END BEND + &BOND + ATOMS Si O + K 0.00 + KIND HARMONIC + R0 1.0 + # Just a fake bond term + &END BOND + &CHARGE + ATOM Si + CHARGE +4.0 + &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS Si Si + EPSILON 0.0 + RCUT 1.0 + SIGMA 3.12619 + ## Lennard-Jones e rho(A) + ## Ow-Ow 131.00029 3.12619 0.0-12.0 + &END LENNARD-JONES + &WILLIAMS + A [eV] 1283.90700 + ATOMS Si O + B [angstrom^-1] 3.11993 + C [eV*angstrom^6] 10.66158 + RCUT 12.0 + ##V(r) = A*EXP(-B*r) - C / r^6 . + ## Si-O 1283.90700 3.11993 10.66158 + &END WILLIAMS + &WILLIAMS + A [eV] 22764.00000 + ATOMS O O + B [angstrom^-1] 3.11993 + C [eV*angstrom^6] 27.87900 + RCUT 12.0 + ##V(r) = A*EXP(-B*r) - C / r^6 . + ##Osi-Osi 22764.00000 3.11993 27.87900 + &END WILLIAMS + &END NONBONDED + ############################## shells ################3 + &SHELL O + CORE_CHARGE 0.87 + MASS_FRACTION 0.2 + MAX_DISTANCE 0.1 + SHELL_CHARGE -2.87 + SPRING [eV*angstrom^-2] 74.92 + &END SHELL + &SPLINE + EMAX_SPLINE 1000.0 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA .35 + EWALD_TYPE spme + GMAX 20 + O_SPLINE 6 + &END EWALD + &END POISSON + &PRINT + &FF_INFO ON + &END FF_INFO + &END PRINT + &END MM + &SUBSYS + &CELL + ABC 10 10 10 + &END CELL + &PRINT + &TOPOLOGY_INFO + UTIL_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY PSF + CONN_FILE_NAME ../sample_psf/sio2.psf + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/sio2.xyz + EXCLUDE_EI 1-2 + EXCLUDE_VDW 1-2 + &EXCLUDE_EI_LIST + &END EXCLUDE_EI_LIST + &EXCLUDE_VDW_LIST + &END EXCLUDE_VDW_LIST + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-14/H2O-1-fues.inp b/tests/Fist/regtest-14/H2O-1-fues.inp index 0556007b9a..bca4903072 100644 --- a/tests/Fist/regtest-14/H2O-1-fues.inp +++ b/tests/Fist/regtest-14/H2O-1-fues.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL HIGH + PROJECT H2O-1-fues + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Fist &MM @@ -9,8 +15,8 @@ &END BEND &BOND ATOMS O H - KIND FUES K [angstrom^-2kcalmol] 450.0 + KIND FUES R0 [angstrom] 0.9572 &END BOND &CHARGE @@ -23,22 +29,22 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O - EPSILON [kcalmol] 0.152073 - SIGMA [angstrom] 3.1507 - RCUT [angstrom] 11.4 + ATOMS O O + EPSILON [kcalmol] 0.152073 + RCUT [angstrom] 11.4 + SIGMA [angstrom] 3.1507 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON [kcalmol] 0.0836 + RCUT [angstrom] 11.4 SIGMA [angstrom] 1.775 - RCUT [angstrom] 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H - EPSILON [kcalmol] 0.04598 - SIGMA [angstrom] 0.400 - RCUT [angstrom] 11.4 + ATOMS H H + EPSILON [kcalmol] 0.04598 + RCUT [angstrom] 11.4 + SIGMA [angstrom] 0.400 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD @@ -53,14 +59,9 @@ ABC 10.0 10.0 10.0 &END CELL &COORD - O -3.6785691310 5.2764260121 1.0006790295 H2O - H -3.0208695451 4.7843099287 1.1665969668 H2O - H -4.4253035786 4.5255560719 0.5690283147 H2O + O -3.6785691310 5.2764260121 1.0006790295 H2O + H -3.0208695451 4.7843099287 1.1665969668 H2O + H -4.4253035786 4.5255560719 0.5690283147 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-1-fues - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL HIGH -&END GLOBAL diff --git a/tests/Fist/regtest-14/argon-csvr.inp b/tests/Fist/regtest-14/argon-csvr.inp index 7e9fb277c0..f0b38a03eb 100644 --- a/tests/Fist/regtest-14/argon-csvr.inp +++ b/tests/Fist/regtest-14/argon-csvr.inp @@ -1,3 +1,24 @@ +&GLOBAL + PROJECT argon-csvr + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVT + STEPS 100 + TEMPERATURE 298 + TIMESTEP 5 + &THERMOSTAT + REGION MASSIVE + TYPE CSVR + &CSVR + TIMECON 1000 + &END CSVR + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM @@ -5,13 +26,13 @@ &CHARGE ATOM Ar CHARGE 0.0 - &END + &END CHARGE &NONBONDED &LENNARD-JONES - atoms Ar Ar + ATOMS Ar Ar EPSILON 119.8 - SIGMA 3.405 RCUT 8.4 + SIGMA 3.405 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD @@ -26,135 +47,116 @@ ABC 17.1580 17.158 17.158 &END CELL &COORD - Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 - Ar 1.53007304829383051 9.28528179040142554 11.1777824543317941 - Ar 11.9910225119590699 -7.48825329565798015 -9.96545306345559823 - Ar -12.6782400030290496 -3.34105872014234606 4.07471097818485806 - Ar -1.77046254278594462 -0.232459464264201887 13.2012946017273016 - Ar 8.01761371186688443 -2.57249587730733298 -4.12720554747711432 - Ar 8.57849517232300052 4.01396664624232002 5.57368821983998419 - Ar -3.89200679277030925 -10.2930917801117356 -6.98640232289045482 - Ar -3.35457160564444568 -16.1119619276890056 16.1358515626317427 - Ar 9.78957155103081966 -16.2628264194939263 -5.69790857071688350 - Ar 0.505143495414835719 -4.22978415759568183 12.4854171634357307 - Ar 15.5632243939617503 -7.98048905093276240 2.20994708545912832 - Ar -5.40741643995084953 -2.64764457113743079 -0.681485212640798199 - Ar -0.983719068448489081E-01 -1.73674004862212694 -7.11915545117132265 - Ar 7.52655781331927187 -5.52969969672439632 -12.8886150439489313 - Ar -5.45655410995716128 0.564445754429787061 2.03902510096247536 - Ar -11.8590998267164665 3.40407446386207724 3.72687933934436399 - Ar 16.7175362589401821 -7.47132377347522780 -1.02274476672697889 - Ar -20.4572129717055340 -5.73700807719791683 4.81845086375497811 - Ar 14.8485522289272627 -1.41608633045414667 -16.0839111490847451 - Ar 8.04379470511429595 -8.14033814842439263 -4.75543123809189261 - Ar 12.2738439612049568 -1.70589834674486429 12.9622486199573572 - Ar -0.421851806372696092 -11.1177490353157999 20.4545363332536283 - Ar 2.28194341698637571 5.92083917539752136 -11.1732449877738436 - Ar -13.9648466918215064 8.77923885764231926 8.07373370482465091 - Ar -10.3147439499058429 6.38529561240966004 -15.3411964215061527 - Ar -2.71899964647918457 -21.4890074469143855 10.8678096818980006 - Ar -17.7923879123397271 -10.7840901151121251 -4.83954996524571968 - Ar 5.23494138507746420 -6.79222906792632841 -6.07187690814296133 - Ar 3.52448750638480446 -10.1225951872349782 2.96829048662758721 - Ar -16.1586602901979361 -5.18274316385346445 8.57072694078649455 - Ar -5.80982824422251287 4.32640193501643733 2.55599101868223322 - Ar 6.29160109084684382 27.5741337288405717 15.0246410590392632 - Ar -3.18741711710350684 23.2996469099840624 -16.8034854143018748 - Ar -4.20225755039435622 9.36037725943080190 16.5891306154890081 - Ar -7.64392908749747946 -9.52432384411045341 -29.8228731471089645 - Ar 0.545352525792712428 13.9240554617015260 -0.383786780333776500 - Ar -5.27432886808646906 -5.53813781787395865 -20.3014703747109415 - Ar 22.9921850152838871 6.78619371666398941 -1.98289905290632484 - Ar 19.7720034229251880 -10.2373337687313679 -3.33081818566269172 - Ar 0.156776902886395425 6.59630118110908725 8.90749062505743083 - Ar 5.57937381862174053 0.233106223140015806 1.02752287819280941 - Ar -3.64343561800208793 3.96448881012491006 25.8752124557059595 - Ar -0.248491698112870391 20.4489725648023182 -2.51220445353457666 - Ar 2.93626708600658270 0.859812213376437984 9.96743307236779508 - Ar 3.30384315693043895 -2.92421266591109408 -6.34927042371499883 - Ar -6.15490235244551265 -6.84961480075890883 -6.46204144605644260 - Ar -23.2388291761596619 -28.1213094673208666 7.13721047187827917 - Ar 4.11526291325474780 2.71564143367947342 -0.852030043744060328 - Ar 14.6194148692240713 2.80815182256426210 1.93601975975151541 - Ar 18.9667954753247869 16.5700888519293095 13.3423444868082761 - Ar -28.6124161416877705 2.84353637083477562 -9.23601973326721648 - Ar -5.97004594556101331 -16.2230172568109978 -9.22928061840017477 - Ar 10.0481077882725955 16.3854819569745231 5.12578711346205651 - Ar -7.22508507825336643 6.34615422233080650 -0.680757463730119028 - Ar -12.0138912984383506 -10.4653110276797570 -6.43434787584580103 - Ar -8.53169926903037457 12.8976589212818862 -0.890361252446473683 - Ar -25.3700692950848676 3.33119906434656077 -7.93917685683272722 - Ar 2.90163480643285920 -12.9668181360039672 -7.94907759259854707 - Ar -13.5963940986222074 11.9896580951935974 -3.55068754869933789 - Ar 13.1416029517342476 4.97143783446568488 -3.50841252726170705 - Ar -13.3295460955805254 16.0410015777677764 7.05282797577515375 - Ar -4.15068335494176122 -19.5111913798076593 21.0255971827539376 - Ar -8.42944270819351793 16.3065160593537009 -18.2887817284733885 - Ar 0.788636333898691255 9.59016836817029095 22.1772606194495872 - Ar -2.92606778628861974 -7.97408054890791007 -21.3519900334304964 - Ar -6.39959865978756426 -4.56280461803643256 2.75533571094951402 - Ar -4.04423878093174860 -14.9275965394452506 -5.58561473738824965 - Ar -27.8524912514281482 0.802052180719123098 -3.02663789713126441 - Ar -2.83966529645897792 7.11627121253196915 6.18547332762273783 - Ar -8.68327887612401739 -6.67088300493855879 -9.15815450219801264 - Ar -11.9620847111198501 -2.20956249614563038 -1.83979975374852245 - Ar 22.6848553724304907 12.2047209420099971 1.01238797839832362 - Ar 6.29501012040417507 -0.769712471349173866 -6.91454332254278281 - Ar 3.49995546789933476 -8.00704920137973453 -0.426526631939732892 - Ar 0.385154812289867643 17.8769740351009112 -17.4065226240143041 - Ar 21.2288869131365736 10.2327102035561044 -13.0872200859088803 - Ar 1.22082587001210396 5.83597435065779457 16.8450099266840283 - Ar -7.08754036219628425 6.03412971863339109 -22.3251445579668015 - Ar -0.244265849036998037E-01 17.4693605251376454 7.37116730966604194 - Ar 15.0981822679441553 9.88940516251130397 -8.49382740142986670 - Ar -6.57877688336587152 -15.0484532074656290 14.7230359830473887 - Ar -2.22666666633409394 -4.18421900331013674 -2.47007887105670587 - Ar 5.20621069851729867 -22.6565181989138011 7.39475674805799521 - Ar -8.85828800414884299 -2.47510661993999781 2.35441398531938617 - Ar 6.75202354538700167 0.430391383628436597 5.43492495261394382 - Ar 11.9263127546080856 8.13267254152258445 2.40081132956567966 - Ar -14.5507562394484040 -0.471540677239574602 -13.7058431104765983 - Ar 14.1157692422228553 -2.98968593175088149 24.6842798176059546 - Ar -3.35107336204723527 -0.681362546744063047 -7.37039916831594510 - Ar 7.79269876443546838 3.30687615091469800 -0.732378021069576002E-01 - Ar -1.13289059102623746 -17.1672835835708497 -12.9126466371968966 - Ar -9.21054349522787241 -10.4846510042527843 -8.38485797788161591 - Ar -6.47848777956778044 -3.90736653076878993 -10.6499668409808841 - Ar 0.987874979233200667 13.7363585340729077 5.07209659800543733 - Ar 8.86097814789463278 9.96103887786039799 1.09373795795780060 - Ar -6.58068766844202013 -20.4019345282015756 -7.28935608176262662 - Ar -0.448977062720621045 19.5862520159664086 11.0351198968750293 - Ar 7.36056937465398153 -2.69594281683156067 7.26081874603436361 - Ar 13.8791344546872004 12.1903465249438128 1.24889885444881155 - Ar -3.65782753722175302 19.7829061761924159 -11.8161510229542408 - Ar 1.49729450944005649 -5.39289977250827679 1.92445849672255198 - Ar 18.5861605633917577 3.00868366398259690 2.06440131010935168 - Ar 6.20730767975507014 -9.47418398815358032 5.54930507752316249 - Ar 3.65054837888884753 3.43181054126032858 -4.31160813615129435 - Ar 2.67862616463048520 2.29300605146530545 5.98502962150055051 - Ar 24.5113122275150914 4.00733170976478448 13.1412501215423774 - Ar -0.600233262008137092 3.62825631372324597 6.38411284716526772 + Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 + Ar 1.53007304829383051 9.28528179040142554 11.1777824543317941 + Ar 11.9910225119590699 -7.48825329565798015 -9.96545306345559823 + Ar -12.6782400030290496 -3.34105872014234606 4.07471097818485806 + Ar -1.77046254278594462 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14.8485522289272627 -1.41608633045414667 -16.0839111490847451 + Ar 8.04379470511429595 -8.14033814842439263 -4.75543123809189261 + Ar 12.2738439612049568 -1.70589834674486429 12.9622486199573572 + Ar -0.421851806372696092 -11.1177490353157999 20.4545363332536283 + Ar 2.28194341698637571 5.92083917539752136 -11.1732449877738436 + Ar -13.9648466918215064 8.77923885764231926 8.07373370482465091 + Ar -10.3147439499058429 6.38529561240966004 -15.3411964215061527 + Ar -2.71899964647918457 -21.4890074469143855 10.8678096818980006 + Ar -17.7923879123397271 -10.7840901151121251 -4.83954996524571968 + Ar 5.23494138507746420 -6.79222906792632841 -6.07187690814296133 + Ar 3.52448750638480446 -10.1225951872349782 2.96829048662758721 + Ar -16.1586602901979361 -5.18274316385346445 8.57072694078649455 + Ar -5.80982824422251287 4.32640193501643733 2.55599101868223322 + Ar 6.29160109084684382 27.5741337288405717 15.0246410590392632 + Ar -3.18741711710350684 23.2996469099840624 -16.8034854143018748 + Ar 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Ar 14.6194148692240713 2.80815182256426210 1.93601975975151541 + Ar 18.9667954753247869 16.5700888519293095 13.3423444868082761 + Ar -28.6124161416877705 2.84353637083477562 -9.23601973326721648 + Ar -5.97004594556101331 -16.2230172568109978 -9.22928061840017477 + Ar 10.0481077882725955 16.3854819569745231 5.12578711346205651 + Ar -7.22508507825336643 6.34615422233080650 -0.680757463730119028 + Ar -12.0138912984383506 -10.4653110276797570 -6.43434787584580103 + Ar -8.53169926903037457 12.8976589212818862 -0.890361252446473683 + Ar -25.3700692950848676 3.33119906434656077 -7.93917685683272722 + Ar 2.90163480643285920 -12.9668181360039672 -7.94907759259854707 + Ar -13.5963940986222074 11.9896580951935974 -3.55068754869933789 + Ar 13.1416029517342476 4.97143783446568488 -3.50841252726170705 + Ar -13.3295460955805254 16.0410015777677764 7.05282797577515375 + Ar -4.15068335494176122 -19.5111913798076593 21.0255971827539376 + Ar -8.42944270819351793 16.3065160593537009 -18.2887817284733885 + Ar 0.788636333898691255 9.59016836817029095 22.1772606194495872 + Ar -2.92606778628861974 -7.97408054890791007 -21.3519900334304964 + Ar -6.39959865978756426 -4.56280461803643256 2.75533571094951402 + Ar -4.04423878093174860 -14.9275965394452506 -5.58561473738824965 + Ar -27.8524912514281482 0.802052180719123098 -3.02663789713126441 + Ar -2.83966529645897792 7.11627121253196915 6.18547332762273783 + Ar -8.68327887612401739 -6.67088300493855879 -9.15815450219801264 + Ar -11.9620847111198501 -2.20956249614563038 -1.83979975374852245 + Ar 22.6848553724304907 12.2047209420099971 1.01238797839832362 + Ar 6.29501012040417507 -0.769712471349173866 -6.91454332254278281 + Ar 3.49995546789933476 -8.00704920137973453 -0.426526631939732892 + Ar 0.385154812289867643 17.8769740351009112 -17.4065226240143041 + Ar 21.2288869131365736 10.2327102035561044 -13.0872200859088803 + Ar 1.22082587001210396 5.83597435065779457 16.8450099266840283 + Ar -7.08754036219628425 6.03412971863339109 -22.3251445579668015 + Ar -0.244265849036998037E-01 17.4693605251376454 7.37116730966604194 + Ar 15.0981822679441553 9.88940516251130397 -8.49382740142986670 + Ar -6.57877688336587152 -15.0484532074656290 14.7230359830473887 + Ar -2.22666666633409394 -4.18421900331013674 -2.47007887105670587 + Ar 5.20621069851729867 -22.6565181989138011 7.39475674805799521 + Ar -8.85828800414884299 -2.47510661993999781 2.35441398531938617 + Ar 6.75202354538700167 0.430391383628436597 5.43492495261394382 + Ar 11.9263127546080856 8.13267254152258445 2.40081132956567966 + Ar -14.5507562394484040 -0.471540677239574602 -13.7058431104765983 + Ar 14.1157692422228553 -2.98968593175088149 24.6842798176059546 + Ar -3.35107336204723527 -0.681362546744063047 -7.37039916831594510 + Ar 7.79269876443546838 3.30687615091469800 -0.732378021069576002E-01 + Ar -1.13289059102623746 -17.1672835835708497 -12.9126466371968966 + Ar -9.21054349522787241 -10.4846510042527843 -8.38485797788161591 + Ar -6.47848777956778044 -3.90736653076878993 -10.6499668409808841 + Ar 0.987874979233200667 13.7363585340729077 5.07209659800543733 + Ar 8.86097814789463278 9.96103887786039799 1.09373795795780060 + Ar -6.58068766844202013 -20.4019345282015756 -7.28935608176262662 + Ar -0.448977062720621045 19.5862520159664086 11.0351198968750293 + Ar 7.36056937465398153 -2.69594281683156067 7.26081874603436361 + Ar 13.8791344546872004 12.1903465249438128 1.24889885444881155 + Ar -3.65782753722175302 19.7829061761924159 -11.8161510229542408 + Ar 1.49729450944005649 -5.39289977250827679 1.92445849672255198 + Ar 18.5861605633917577 3.00868366398259690 2.06440131010935168 + Ar 6.20730767975507014 -9.47418398815358032 5.54930507752316249 + Ar 3.65054837888884753 3.43181054126032858 -4.31160813615129435 + Ar 2.67862616463048520 2.29300605146530545 5.98502962150055051 + Ar 24.5113122275150914 4.00733170976478448 13.1412501215423774 + Ar -0.600233262008137092 3.62825631372324597 6.38411284716526772 &END COORD &TOPOLOGY &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT argon-csvr - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 100 - TIMESTEP 5 - TEMPERATURE 298 - &THERMOSTAT - REGION MASSIVE - TYPE CSVR - &CSVR - TIMECON 1000 - &END CSVR - &END - &END MD -&END MOTION diff --git a/tests/Fist/regtest-14/argon-gle.inp b/tests/Fist/regtest-14/argon-gle.inp index be77c04bfd..a8c3f02178 100644 --- a/tests/Fist/regtest-14/argon-gle.inp +++ b/tests/Fist/regtest-14/argon-gle.inp @@ -1,3 +1,29 @@ +&GLOBAL + PROJECT ar108_nvt_gle + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVT + STEPS 100 + TEMPERATURE 298 + TIMESTEP 5 + &THERMOSTAT + REGION MASSIVE + TYPE GLE + &GLE + A_LIST 1.942940366e-01 2.257916170e-01 2.349944324e-02 3.331745378e-03 -4.683067604e-04 + A_LIST 2.257916010e-01 3.040733491e-01 0.000000000e+00 0.000000000e+00 0.000000000e+00 + A_LIST 2.349904742e-02 -0.000000000e+00 2.631233917e-02 0.000000000e+00 0.000000000e+00 + A_LIST 3.331376441e-03 0.000000000e+00 0.000000000e+00 2.632754728e-03 0.000000000e+00 + A_LIST -4.705008037e-04 0.000000000e+00 0.000000000e+00 -0.000000000e+00 2.330408659e-04 + NDIM 5 + &END GLE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM @@ -5,13 +31,13 @@ &CHARGE ATOM Ar CHARGE 0.0 - &END + &END CHARGE &NONBONDED &LENNARD-JONES - atoms Ar Ar + ATOMS Ar Ar EPSILON 119.8 - SIGMA 3.405 RCUT 8.4 + SIGMA 3.405 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD @@ -26,141 +52,116 @@ ABC 17.1580 17.158 17.158 &END CELL &COORD - Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 - Ar 1.53007304829383051 9.28528179040142554 11.1777824543317941 - Ar 11.9910225119590699 -7.48825329565798015 -9.96545306345559823 - Ar -12.6782400030290496 -3.34105872014234606 4.07471097818485806 - Ar -1.77046254278594462 -0.232459464264201887 13.2012946017273016 - Ar 8.01761371186688443 -2.57249587730733298 -4.12720554747711432 - Ar 8.57849517232300052 4.01396664624232002 5.57368821983998419 - Ar -3.89200679277030925 -10.2930917801117356 -6.98640232289045482 - Ar -3.35457160564444568 -16.1119619276890056 16.1358515626317427 - Ar 9.78957155103081966 -16.2628264194939263 -5.69790857071688350 - Ar 0.505143495414835719 -4.22978415759568183 12.4854171634357307 - Ar 15.5632243939617503 -7.98048905093276240 2.20994708545912832 - Ar -5.40741643995084953 -2.64764457113743079 -0.681485212640798199 - Ar -0.983719068448489081E-01 -1.73674004862212694 -7.11915545117132265 - Ar 7.52655781331927187 -5.52969969672439632 -12.8886150439489313 - Ar -5.45655410995716128 0.564445754429787061 2.03902510096247536 - Ar -11.8590998267164665 3.40407446386207724 3.72687933934436399 - Ar 16.7175362589401821 -7.47132377347522780 -1.02274476672697889 - Ar -20.4572129717055340 -5.73700807719791683 4.81845086375497811 - Ar 14.8485522289272627 -1.41608633045414667 -16.0839111490847451 - Ar 8.04379470511429595 -8.14033814842439263 -4.75543123809189261 - Ar 12.2738439612049568 -1.70589834674486429 12.9622486199573572 - Ar -0.421851806372696092 -11.1177490353157999 20.4545363332536283 - Ar 2.28194341698637571 5.92083917539752136 -11.1732449877738436 - Ar -13.9648466918215064 8.77923885764231926 8.07373370482465091 - Ar -10.3147439499058429 6.38529561240966004 -15.3411964215061527 - Ar -2.71899964647918457 -21.4890074469143855 10.8678096818980006 - Ar -17.7923879123397271 -10.7840901151121251 -4.83954996524571968 - Ar 5.23494138507746420 -6.79222906792632841 -6.07187690814296133 - Ar 3.52448750638480446 -10.1225951872349782 2.96829048662758721 - Ar -16.1586602901979361 -5.18274316385346445 8.57072694078649455 - Ar -5.80982824422251287 4.32640193501643733 2.55599101868223322 - Ar 6.29160109084684382 27.5741337288405717 15.0246410590392632 - Ar -3.18741711710350684 23.2996469099840624 -16.8034854143018748 - Ar -4.20225755039435622 9.36037725943080190 16.5891306154890081 - Ar -7.64392908749747946 -9.52432384411045341 -29.8228731471089645 - Ar 0.545352525792712428 13.9240554617015260 -0.383786780333776500 - Ar -5.27432886808646906 -5.53813781787395865 -20.3014703747109415 - Ar 22.9921850152838871 6.78619371666398941 -1.98289905290632484 - Ar 19.7720034229251880 -10.2373337687313679 -3.33081818566269172 - Ar 0.156776902886395425 6.59630118110908725 8.90749062505743083 - Ar 5.57937381862174053 0.233106223140015806 1.02752287819280941 - Ar -3.64343561800208793 3.96448881012491006 25.8752124557059595 - Ar -0.248491698112870391 20.4489725648023182 -2.51220445353457666 - Ar 2.93626708600658270 0.859812213376437984 9.96743307236779508 - Ar 3.30384315693043895 -2.92421266591109408 -6.34927042371499883 - Ar -6.15490235244551265 -6.84961480075890883 -6.46204144605644260 - Ar -23.2388291761596619 -28.1213094673208666 7.13721047187827917 - Ar 4.11526291325474780 2.71564143367947342 -0.852030043744060328 - Ar 14.6194148692240713 2.80815182256426210 1.93601975975151541 - Ar 18.9667954753247869 16.5700888519293095 13.3423444868082761 - Ar -28.6124161416877705 2.84353637083477562 -9.23601973326721648 - Ar -5.97004594556101331 -16.2230172568109978 -9.22928061840017477 - Ar 10.0481077882725955 16.3854819569745231 5.12578711346205651 - Ar -7.22508507825336643 6.34615422233080650 -0.680757463730119028 - Ar -12.0138912984383506 -10.4653110276797570 -6.43434787584580103 - Ar -8.53169926903037457 12.8976589212818862 -0.890361252446473683 - Ar -25.3700692950848676 3.33119906434656077 -7.93917685683272722 - Ar 2.90163480643285920 -12.9668181360039672 -7.94907759259854707 - Ar -13.5963940986222074 11.9896580951935974 -3.55068754869933789 - Ar 13.1416029517342476 4.97143783446568488 -3.50841252726170705 - Ar -13.3295460955805254 16.0410015777677764 7.05282797577515375 - Ar -4.15068335494176122 -19.5111913798076593 21.0255971827539376 - Ar -8.42944270819351793 16.3065160593537009 -18.2887817284733885 - Ar 0.788636333898691255 9.59016836817029095 22.1772606194495872 - Ar -2.92606778628861974 -7.97408054890791007 -21.3519900334304964 - Ar -6.39959865978756426 -4.56280461803643256 2.75533571094951402 - Ar -4.04423878093174860 -14.9275965394452506 -5.58561473738824965 - Ar -27.8524912514281482 0.802052180719123098 -3.02663789713126441 - Ar -2.83966529645897792 7.11627121253196915 6.18547332762273783 - Ar -8.68327887612401739 -6.67088300493855879 -9.15815450219801264 - Ar -11.9620847111198501 -2.20956249614563038 -1.83979975374852245 - Ar 22.6848553724304907 12.2047209420099971 1.01238797839832362 - Ar 6.29501012040417507 -0.769712471349173866 -6.91454332254278281 - Ar 3.49995546789933476 -8.00704920137973453 -0.426526631939732892 - Ar 0.385154812289867643 17.8769740351009112 -17.4065226240143041 - Ar 21.2288869131365736 10.2327102035561044 -13.0872200859088803 - Ar 1.22082587001210396 5.83597435065779457 16.8450099266840283 - Ar -7.08754036219628425 6.03412971863339109 -22.3251445579668015 - Ar -0.244265849036998037E-01 17.4693605251376454 7.37116730966604194 - Ar 15.0981822679441553 9.88940516251130397 -8.49382740142986670 - Ar -6.57877688336587152 -15.0484532074656290 14.7230359830473887 - Ar -2.22666666633409394 -4.18421900331013674 -2.47007887105670587 - Ar 5.20621069851729867 -22.6565181989138011 7.39475674805799521 - Ar -8.85828800414884299 -2.47510661993999781 2.35441398531938617 - Ar 6.75202354538700167 0.430391383628436597 5.43492495261394382 - Ar 11.9263127546080856 8.13267254152258445 2.40081132956567966 - Ar -14.5507562394484040 -0.471540677239574602 -13.7058431104765983 - Ar 14.1157692422228553 -2.98968593175088149 24.6842798176059546 - Ar -3.35107336204723527 -0.681362546744063047 -7.37039916831594510 - Ar 7.79269876443546838 3.30687615091469800 -0.732378021069576002E-01 - Ar -1.13289059102623746 -17.1672835835708497 -12.9126466371968966 - Ar -9.21054349522787241 -10.4846510042527843 -8.38485797788161591 - Ar -6.47848777956778044 -3.90736653076878993 -10.6499668409808841 - Ar 0.987874979233200667 13.7363585340729077 5.07209659800543733 - Ar 8.86097814789463278 9.96103887786039799 1.09373795795780060 - Ar 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15.0246410590392632 + Ar -3.18741711710350684 23.2996469099840624 -16.8034854143018748 + Ar -4.20225755039435622 9.36037725943080190 16.5891306154890081 + Ar -7.64392908749747946 -9.52432384411045341 -29.8228731471089645 + Ar 0.545352525792712428 13.9240554617015260 -0.383786780333776500 + Ar -5.27432886808646906 -5.53813781787395865 -20.3014703747109415 + Ar 22.9921850152838871 6.78619371666398941 -1.98289905290632484 + Ar 19.7720034229251880 -10.2373337687313679 -3.33081818566269172 + Ar 0.156776902886395425 6.59630118110908725 8.90749062505743083 + Ar 5.57937381862174053 0.233106223140015806 1.02752287819280941 + Ar -3.64343561800208793 3.96448881012491006 25.8752124557059595 + Ar -0.248491698112870391 20.4489725648023182 -2.51220445353457666 + Ar 2.93626708600658270 0.859812213376437984 9.96743307236779508 + Ar 3.30384315693043895 -2.92421266591109408 -6.34927042371499883 + Ar -6.15490235244551265 -6.84961480075890883 -6.46204144605644260 + Ar -23.2388291761596619 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-19.5111913798076593 21.0255971827539376 + Ar -8.42944270819351793 16.3065160593537009 -18.2887817284733885 + Ar 0.788636333898691255 9.59016836817029095 22.1772606194495872 + Ar -2.92606778628861974 -7.97408054890791007 -21.3519900334304964 + Ar -6.39959865978756426 -4.56280461803643256 2.75533571094951402 + Ar -4.04423878093174860 -14.9275965394452506 -5.58561473738824965 + Ar -27.8524912514281482 0.802052180719123098 -3.02663789713126441 + Ar -2.83966529645897792 7.11627121253196915 6.18547332762273783 + Ar -8.68327887612401739 -6.67088300493855879 -9.15815450219801264 + Ar -11.9620847111198501 -2.20956249614563038 -1.83979975374852245 + Ar 22.6848553724304907 12.2047209420099971 1.01238797839832362 + Ar 6.29501012040417507 -0.769712471349173866 -6.91454332254278281 + Ar 3.49995546789933476 -8.00704920137973453 -0.426526631939732892 + Ar 0.385154812289867643 17.8769740351009112 -17.4065226240143041 + Ar 21.2288869131365736 10.2327102035561044 -13.0872200859088803 + Ar 1.22082587001210396 5.83597435065779457 16.8450099266840283 + Ar -7.08754036219628425 6.03412971863339109 -22.3251445579668015 + Ar -0.244265849036998037E-01 17.4693605251376454 7.37116730966604194 + Ar 15.0981822679441553 9.88940516251130397 -8.49382740142986670 + Ar -6.57877688336587152 -15.0484532074656290 14.7230359830473887 + Ar -2.22666666633409394 -4.18421900331013674 -2.47007887105670587 + Ar 5.20621069851729867 -22.6565181989138011 7.39475674805799521 + Ar -8.85828800414884299 -2.47510661993999781 2.35441398531938617 + Ar 6.75202354538700167 0.430391383628436597 5.43492495261394382 + Ar 11.9263127546080856 8.13267254152258445 2.40081132956567966 + Ar -14.5507562394484040 -0.471540677239574602 -13.7058431104765983 + Ar 14.1157692422228553 -2.98968593175088149 24.6842798176059546 + Ar -3.35107336204723527 -0.681362546744063047 -7.37039916831594510 + Ar 7.79269876443546838 3.30687615091469800 -0.732378021069576002E-01 + Ar -1.13289059102623746 -17.1672835835708497 -12.9126466371968966 + Ar -9.21054349522787241 -10.4846510042527843 -8.38485797788161591 + Ar -6.47848777956778044 -3.90736653076878993 -10.6499668409808841 + Ar 0.987874979233200667 13.7363585340729077 5.07209659800543733 + Ar 8.86097814789463278 9.96103887786039799 1.09373795795780060 + Ar -6.58068766844202013 -20.4019345282015756 -7.28935608176262662 + Ar -0.448977062720621045 19.5862520159664086 11.0351198968750293 + Ar 7.36056937465398153 -2.69594281683156067 7.26081874603436361 + Ar 13.8791344546872004 12.1903465249438128 1.24889885444881155 + Ar -3.65782753722175302 19.7829061761924159 -11.8161510229542408 + Ar 1.49729450944005649 -5.39289977250827679 1.92445849672255198 + Ar 18.5861605633917577 3.00868366398259690 2.06440131010935168 + Ar 6.20730767975507014 -9.47418398815358032 5.54930507752316249 + Ar 3.65054837888884753 3.43181054126032858 -4.31160813615129435 + Ar 2.67862616463048520 2.29300605146530545 5.98502962150055051 + Ar 24.5113122275150914 4.00733170976478448 13.1412501215423774 + Ar -0.600233262008137092 3.62825631372324597 6.38411284716526772 &END COORD &TOPOLOGY &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT ar108_nvt_gle - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 100 - TIMESTEP 5 - TEMPERATURE 298 - &THERMOSTAT - REGION MASSIVE - TYPE GLE - &GLE - NDIM 5 - A_LIST 1.942940366e-01 2.257916170e-01 2.349944324e-02 3.331745378e-03 -4.683067604e-04 - A_LIST 2.257916010e-01 3.040733491e-01 0.000000000e+00 0.000000000e+00 0.000000000e+00 - A_LIST 2.349904742e-02 -0.000000000e+00 2.631233917e-02 0.000000000e+00 0.000000000e+00 - A_LIST 3.331376441e-03 0.000000000e+00 0.000000000e+00 2.632754728e-03 0.000000000e+00 - A_LIST -4.705008037e-04 0.000000000e+00 0.000000000e+00 -0.000000000e+00 2.330408659e-04 - &END GLE - &END - &END MD -&END MOTION diff --git a/tests/Fist/regtest-14/argon-gle_r.inp b/tests/Fist/regtest-14/argon-gle_r.inp index 285c89404b..3be6a5703f 100644 --- a/tests/Fist/regtest-14/argon-gle_r.inp +++ b/tests/Fist/regtest-14/argon-gle_r.inp @@ -1,3 +1,35 @@ +&GLOBAL + PROJECT ar108_nvt_gle_r + RUN_TYPE md +&END GLOBAL + +&EXT_RESTART + RESTART_DEFAULT T + RESTART_FILE_NAME ar108_nvt_gle-1.restart + RESTART_THERMOSTAT T +&END EXT_RESTART + +&MOTION + &MD + ENSEMBLE NVT + STEPS 100 + TEMPERATURE 298 + TIMESTEP 5 + &THERMOSTAT + REGION MASSIVE + TYPE GLE + &GLE + A_LIST 1.942940366e-01 2.257916170e-01 2.349944324e-02 3.331745378e-03 -4.683067604e-04 + A_LIST 2.257916010e-01 3.040733491e-01 0.000000000e+00 0.000000000e+00 0.000000000e+00 + A_LIST 2.349904742e-02 -0.000000000e+00 2.631233917e-02 0.000000000e+00 0.000000000e+00 + A_LIST 3.331376441e-03 0.000000000e+00 0.000000000e+00 2.632754728e-03 0.000000000e+00 + A_LIST -4.705008037e-04 0.000000000e+00 0.000000000e+00 -0.000000000e+00 2.330408659e-04 + NDIM 5 + &END GLE + &END THERMOSTAT + &END MD +&END MOTION + #CPQA DEPENDS argon-gle.inp &FORCE_EVAL METHOD FIST @@ -6,13 +38,13 @@ &CHARGE ATOM Ar CHARGE 0.0 - &END + &END CHARGE &NONBONDED &LENNARD-JONES - atoms Ar Ar + ATOMS Ar Ar EPSILON 119.8 - SIGMA 3.405 RCUT 8.4 + SIGMA 3.405 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD @@ -27,146 +59,116 @@ ABC 17.1580 17.158 17.158 &END CELL &COORD - Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 - Ar 1.53007304829383051 9.28528179040142554 11.1777824543317941 - Ar 11.9910225119590699 -7.48825329565798015 -9.96545306345559823 - Ar -12.6782400030290496 -3.34105872014234606 4.07471097818485806 - Ar -1.77046254278594462 -0.232459464264201887 13.2012946017273016 - Ar 8.01761371186688443 -2.57249587730733298 -4.12720554747711432 - Ar 8.57849517232300052 4.01396664624232002 5.57368821983998419 - Ar -3.89200679277030925 -10.2930917801117356 -6.98640232289045482 - Ar -3.35457160564444568 -16.1119619276890056 16.1358515626317427 - Ar 9.78957155103081966 -16.2628264194939263 -5.69790857071688350 - Ar 0.505143495414835719 -4.22978415759568183 12.4854171634357307 - Ar 15.5632243939617503 -7.98048905093276240 2.20994708545912832 - Ar -5.40741643995084953 -2.64764457113743079 -0.681485212640798199 - Ar -0.983719068448489081E-01 -1.73674004862212694 -7.11915545117132265 - Ar 7.52655781331927187 -5.52969969672439632 -12.8886150439489313 - Ar -5.45655410995716128 0.564445754429787061 2.03902510096247536 - Ar -11.8590998267164665 3.40407446386207724 3.72687933934436399 - Ar 16.7175362589401821 -7.47132377347522780 -1.02274476672697889 - Ar -20.4572129717055340 -5.73700807719791683 4.81845086375497811 - Ar 14.8485522289272627 -1.41608633045414667 -16.0839111490847451 - Ar 8.04379470511429595 -8.14033814842439263 -4.75543123809189261 - Ar 12.2738439612049568 -1.70589834674486429 12.9622486199573572 - Ar -0.421851806372696092 -11.1177490353157999 20.4545363332536283 - Ar 2.28194341698637571 5.92083917539752136 -11.1732449877738436 - Ar -13.9648466918215064 8.77923885764231926 8.07373370482465091 - Ar -10.3147439499058429 6.38529561240966004 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6.59630118110908725 8.90749062505743083 - Ar 5.57937381862174053 0.233106223140015806 1.02752287819280941 - Ar -3.64343561800208793 3.96448881012491006 25.8752124557059595 - Ar -0.248491698112870391 20.4489725648023182 -2.51220445353457666 - Ar 2.93626708600658270 0.859812213376437984 9.96743307236779508 - Ar 3.30384315693043895 -2.92421266591109408 -6.34927042371499883 - Ar -6.15490235244551265 -6.84961480075890883 -6.46204144605644260 - Ar -23.2388291761596619 -28.1213094673208666 7.13721047187827917 - Ar 4.11526291325474780 2.71564143367947342 -0.852030043744060328 - Ar 14.6194148692240713 2.80815182256426210 1.93601975975151541 - Ar 18.9667954753247869 16.5700888519293095 13.3423444868082761 - Ar -28.6124161416877705 2.84353637083477562 -9.23601973326721648 - Ar -5.97004594556101331 -16.2230172568109978 -9.22928061840017477 - Ar 10.0481077882725955 16.3854819569745231 5.12578711346205651 - Ar -7.22508507825336643 6.34615422233080650 -0.680757463730119028 - Ar -12.0138912984383506 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2.35441398531938617 - Ar 6.75202354538700167 0.430391383628436597 5.43492495261394382 - Ar 11.9263127546080856 8.13267254152258445 2.40081132956567966 - Ar -14.5507562394484040 -0.471540677239574602 -13.7058431104765983 - Ar 14.1157692422228553 -2.98968593175088149 24.6842798176059546 - Ar -3.35107336204723527 -0.681362546744063047 -7.37039916831594510 - Ar 7.79269876443546838 3.30687615091469800 -0.732378021069576002E-01 - Ar -1.13289059102623746 -17.1672835835708497 -12.9126466371968966 - Ar -9.21054349522787241 -10.4846510042527843 -8.38485797788161591 - Ar -6.47848777956778044 -3.90736653076878993 -10.6499668409808841 - Ar 0.987874979233200667 13.7363585340729077 5.07209659800543733 - Ar 8.86097814789463278 9.96103887786039799 1.09373795795780060 - Ar -6.58068766844202013 -20.4019345282015756 -7.28935608176262662 - Ar -0.448977062720621045 19.5862520159664086 11.0351198968750293 - Ar 7.36056937465398153 -2.69594281683156067 7.26081874603436361 - Ar 13.8791344546872004 12.1903465249438128 1.24889885444881155 - Ar -3.65782753722175302 19.7829061761924159 -11.8161510229542408 - Ar 1.49729450944005649 -5.39289977250827679 1.92445849672255198 - Ar 18.5861605633917577 3.00868366398259690 2.06440131010935168 - Ar 6.20730767975507014 -9.47418398815358032 5.54930507752316249 - Ar 3.65054837888884753 3.43181054126032858 -4.31160813615129435 - Ar 2.67862616463048520 2.29300605146530545 5.98502962150055051 - Ar 24.5113122275150914 4.00733170976478448 13.1412501215423774 - Ar -0.600233262008137092 3.62825631372324597 6.38411284716526772 + Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 + Ar 1.53007304829383051 9.28528179040142554 11.1777824543317941 + Ar 11.9910225119590699 -7.48825329565798015 -9.96545306345559823 + Ar -12.6782400030290496 -3.34105872014234606 4.07471097818485806 + Ar -1.77046254278594462 -0.232459464264201887 13.2012946017273016 + Ar 8.01761371186688443 -2.57249587730733298 -4.12720554747711432 + Ar 8.57849517232300052 4.01396664624232002 5.57368821983998419 + Ar -3.89200679277030925 -10.2930917801117356 -6.98640232289045482 + Ar -3.35457160564444568 -16.1119619276890056 16.1358515626317427 + Ar 9.78957155103081966 -16.2628264194939263 -5.69790857071688350 + Ar 0.505143495414835719 -4.22978415759568183 12.4854171634357307 + Ar 15.5632243939617503 -7.98048905093276240 2.20994708545912832 + Ar -5.40741643995084953 -2.64764457113743079 -0.681485212640798199 + Ar -0.983719068448489081E-01 -1.73674004862212694 -7.11915545117132265 + Ar 7.52655781331927187 -5.52969969672439632 -12.8886150439489313 + Ar -5.45655410995716128 0.564445754429787061 2.03902510096247536 + Ar -11.8590998267164665 3.40407446386207724 3.72687933934436399 + Ar 16.7175362589401821 -7.47132377347522780 -1.02274476672697889 + Ar -20.4572129717055340 -5.73700807719791683 4.81845086375497811 + Ar 14.8485522289272627 -1.41608633045414667 -16.0839111490847451 + Ar 8.04379470511429595 -8.14033814842439263 -4.75543123809189261 + Ar 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+ Ar -6.39959865978756426 -4.56280461803643256 2.75533571094951402 + Ar -4.04423878093174860 -14.9275965394452506 -5.58561473738824965 + Ar -27.8524912514281482 0.802052180719123098 -3.02663789713126441 + Ar -2.83966529645897792 7.11627121253196915 6.18547332762273783 + Ar -8.68327887612401739 -6.67088300493855879 -9.15815450219801264 + Ar -11.9620847111198501 -2.20956249614563038 -1.83979975374852245 + Ar 22.6848553724304907 12.2047209420099971 1.01238797839832362 + Ar 6.29501012040417507 -0.769712471349173866 -6.91454332254278281 + Ar 3.49995546789933476 -8.00704920137973453 -0.426526631939732892 + Ar 0.385154812289867643 17.8769740351009112 -17.4065226240143041 + Ar 21.2288869131365736 10.2327102035561044 -13.0872200859088803 + Ar 1.22082587001210396 5.83597435065779457 16.8450099266840283 + Ar -7.08754036219628425 6.03412971863339109 -22.3251445579668015 + Ar -0.244265849036998037E-01 17.4693605251376454 7.37116730966604194 + Ar 15.0981822679441553 9.88940516251130397 -8.49382740142986670 + Ar -6.57877688336587152 -15.0484532074656290 14.7230359830473887 + Ar -2.22666666633409394 -4.18421900331013674 -2.47007887105670587 + Ar 5.20621069851729867 -22.6565181989138011 7.39475674805799521 + Ar -8.85828800414884299 -2.47510661993999781 2.35441398531938617 + Ar 6.75202354538700167 0.430391383628436597 5.43492495261394382 + Ar 11.9263127546080856 8.13267254152258445 2.40081132956567966 + Ar -14.5507562394484040 -0.471540677239574602 -13.7058431104765983 + Ar 14.1157692422228553 -2.98968593175088149 24.6842798176059546 + Ar -3.35107336204723527 -0.681362546744063047 -7.37039916831594510 + Ar 7.79269876443546838 3.30687615091469800 -0.732378021069576002E-01 + Ar -1.13289059102623746 -17.1672835835708497 -12.9126466371968966 + Ar -9.21054349522787241 -10.4846510042527843 -8.38485797788161591 + Ar -6.47848777956778044 -3.90736653076878993 -10.6499668409808841 + Ar 0.987874979233200667 13.7363585340729077 5.07209659800543733 + Ar 8.86097814789463278 9.96103887786039799 1.09373795795780060 + Ar -6.58068766844202013 -20.4019345282015756 -7.28935608176262662 + Ar -0.448977062720621045 19.5862520159664086 11.0351198968750293 + Ar 7.36056937465398153 -2.69594281683156067 7.26081874603436361 + Ar 13.8791344546872004 12.1903465249438128 1.24889885444881155 + Ar -3.65782753722175302 19.7829061761924159 -11.8161510229542408 + Ar 1.49729450944005649 -5.39289977250827679 1.92445849672255198 + Ar 18.5861605633917577 3.00868366398259690 2.06440131010935168 + Ar 6.20730767975507014 -9.47418398815358032 5.54930507752316249 + Ar 3.65054837888884753 3.43181054126032858 -4.31160813615129435 + Ar 2.67862616463048520 2.29300605146530545 5.98502962150055051 + Ar 24.5113122275150914 4.00733170976478448 13.1412501215423774 + Ar -0.600233262008137092 3.62825631372324597 6.38411284716526772 &END COORD &TOPOLOGY &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT ar108_nvt_gle_r - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 100 - TIMESTEP 5 - TEMPERATURE 298 - &THERMOSTAT - REGION MASSIVE - TYPE GLE - &GLE - NDIM 5 - A_LIST 1.942940366e-01 2.257916170e-01 2.349944324e-02 3.331745378e-03 -4.683067604e-04 - A_LIST 2.257916010e-01 3.040733491e-01 0.000000000e+00 0.000000000e+00 0.000000000e+00 - A_LIST 2.349904742e-02 -0.000000000e+00 2.631233917e-02 0.000000000e+00 0.000000000e+00 - A_LIST 3.331376441e-03 0.000000000e+00 0.000000000e+00 2.632754728e-03 0.000000000e+00 - A_LIST -4.705008037e-04 0.000000000e+00 0.000000000e+00 -0.000000000e+00 2.330408659e-04 - &END GLE - &END - &END MD -&END MOTION -&EXT_RESTART - RESTART_FILE_NAME ar108_nvt_gle-1.restart - RESTART_DEFAULT T - RESTART_THERMOSTAT T -&END EXT_RESTART diff --git a/tests/Fist/regtest-14/argon-nose.inp b/tests/Fist/regtest-14/argon-nose.inp index fa86b5b576..c4538d239c 100644 --- a/tests/Fist/regtest-14/argon-nose.inp +++ b/tests/Fist/regtest-14/argon-nose.inp @@ -1,3 +1,26 @@ +&GLOBAL + PROJECT argon-nose + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVT + STEPS 100 + TEMPERATURE 298 + TIMESTEP 5 + &THERMOSTAT + REGION MASSIVE + &NOSE + LENGTH 3 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM @@ -5,13 +28,13 @@ &CHARGE ATOM Ar CHARGE 0.0 - &END + &END CHARGE &NONBONDED &LENNARD-JONES - atoms Ar Ar + ATOMS Ar Ar EPSILON 119.8 - SIGMA 3.405 RCUT 8.4 + SIGMA 3.405 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD @@ -26,137 +49,116 @@ ABC 17.1580 17.158 17.158 &END CELL &COORD - Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 - Ar 1.53007304829383051 9.28528179040142554 11.1777824543317941 - Ar 11.9910225119590699 -7.48825329565798015 -9.96545306345559823 - Ar -12.6782400030290496 -3.34105872014234606 4.07471097818485806 - Ar -1.77046254278594462 -0.232459464264201887 13.2012946017273016 - Ar 8.01761371186688443 -2.57249587730733298 -4.12720554747711432 - Ar 8.57849517232300052 4.01396664624232002 5.57368821983998419 - Ar -3.89200679277030925 -10.2930917801117356 -6.98640232289045482 - Ar -3.35457160564444568 -16.1119619276890056 16.1358515626317427 - Ar 9.78957155103081966 -16.2628264194939263 -5.69790857071688350 - Ar 0.505143495414835719 -4.22978415759568183 12.4854171634357307 - Ar 15.5632243939617503 -7.98048905093276240 2.20994708545912832 - Ar -5.40741643995084953 -2.64764457113743079 -0.681485212640798199 - Ar -0.983719068448489081E-01 -1.73674004862212694 -7.11915545117132265 - Ar 7.52655781331927187 -5.52969969672439632 -12.8886150439489313 - Ar -5.45655410995716128 0.564445754429787061 2.03902510096247536 - Ar -11.8590998267164665 3.40407446386207724 3.72687933934436399 - Ar 16.7175362589401821 -7.47132377347522780 -1.02274476672697889 - Ar -20.4572129717055340 -5.73700807719791683 4.81845086375497811 - Ar 14.8485522289272627 -1.41608633045414667 -16.0839111490847451 - Ar 8.04379470511429595 -8.14033814842439263 -4.75543123809189261 - Ar 12.2738439612049568 -1.70589834674486429 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1.09373795795780060 - Ar -6.58068766844202013 -20.4019345282015756 -7.28935608176262662 - Ar -0.448977062720621045 19.5862520159664086 11.0351198968750293 - Ar 7.36056937465398153 -2.69594281683156067 7.26081874603436361 - Ar 13.8791344546872004 12.1903465249438128 1.24889885444881155 - Ar -3.65782753722175302 19.7829061761924159 -11.8161510229542408 - Ar 1.49729450944005649 -5.39289977250827679 1.92445849672255198 - Ar 18.5861605633917577 3.00868366398259690 2.06440131010935168 - Ar 6.20730767975507014 -9.47418398815358032 5.54930507752316249 - Ar 3.65054837888884753 3.43181054126032858 -4.31160813615129435 - Ar 2.67862616463048520 2.29300605146530545 5.98502962150055051 - Ar 24.5113122275150914 4.00733170976478448 13.1412501215423774 - Ar -0.600233262008137092 3.62825631372324597 6.38411284716526772 + Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 + Ar 1.53007304829383051 9.28528179040142554 11.1777824543317941 + Ar 11.9910225119590699 -7.48825329565798015 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-7.47132377347522780 -1.02274476672697889 + Ar -20.4572129717055340 -5.73700807719791683 4.81845086375497811 + Ar 14.8485522289272627 -1.41608633045414667 -16.0839111490847451 + Ar 8.04379470511429595 -8.14033814842439263 -4.75543123809189261 + Ar 12.2738439612049568 -1.70589834674486429 12.9622486199573572 + Ar -0.421851806372696092 -11.1177490353157999 20.4545363332536283 + Ar 2.28194341698637571 5.92083917539752136 -11.1732449877738436 + Ar -13.9648466918215064 8.77923885764231926 8.07373370482465091 + Ar -10.3147439499058429 6.38529561240966004 -15.3411964215061527 + Ar -2.71899964647918457 -21.4890074469143855 10.8678096818980006 + Ar -17.7923879123397271 -10.7840901151121251 -4.83954996524571968 + Ar 5.23494138507746420 -6.79222906792632841 -6.07187690814296133 + Ar 3.52448750638480446 -10.1225951872349782 2.96829048662758721 + Ar -16.1586602901979361 -5.18274316385346445 8.57072694078649455 + Ar -5.80982824422251287 4.32640193501643733 2.55599101868223322 + Ar 6.29160109084684382 27.5741337288405717 15.0246410590392632 + Ar -3.18741711710350684 23.2996469099840624 -16.8034854143018748 + Ar -4.20225755039435622 9.36037725943080190 16.5891306154890081 + Ar -7.64392908749747946 -9.52432384411045341 -29.8228731471089645 + Ar 0.545352525792712428 13.9240554617015260 -0.383786780333776500 + Ar -5.27432886808646906 -5.53813781787395865 -20.3014703747109415 + Ar 22.9921850152838871 6.78619371666398941 -1.98289905290632484 + Ar 19.7720034229251880 -10.2373337687313679 -3.33081818566269172 + Ar 0.156776902886395425 6.59630118110908725 8.90749062505743083 + Ar 5.57937381862174053 0.233106223140015806 1.02752287819280941 + Ar -3.64343561800208793 3.96448881012491006 25.8752124557059595 + Ar -0.248491698112870391 20.4489725648023182 -2.51220445353457666 + Ar 2.93626708600658270 0.859812213376437984 9.96743307236779508 + Ar 3.30384315693043895 -2.92421266591109408 -6.34927042371499883 + Ar -6.15490235244551265 -6.84961480075890883 -6.46204144605644260 + Ar -23.2388291761596619 -28.1213094673208666 7.13721047187827917 + Ar 4.11526291325474780 2.71564143367947342 -0.852030043744060328 + Ar 14.6194148692240713 2.80815182256426210 1.93601975975151541 + Ar 18.9667954753247869 16.5700888519293095 13.3423444868082761 + Ar -28.6124161416877705 2.84353637083477562 -9.23601973326721648 + Ar -5.97004594556101331 -16.2230172568109978 -9.22928061840017477 + Ar 10.0481077882725955 16.3854819569745231 5.12578711346205651 + Ar -7.22508507825336643 6.34615422233080650 -0.680757463730119028 + Ar -12.0138912984383506 -10.4653110276797570 -6.43434787584580103 + Ar -8.53169926903037457 12.8976589212818862 -0.890361252446473683 + Ar -25.3700692950848676 3.33119906434656077 -7.93917685683272722 + Ar 2.90163480643285920 -12.9668181360039672 -7.94907759259854707 + Ar -13.5963940986222074 11.9896580951935974 -3.55068754869933789 + Ar 13.1416029517342476 4.97143783446568488 -3.50841252726170705 + Ar -13.3295460955805254 16.0410015777677764 7.05282797577515375 + Ar -4.15068335494176122 -19.5111913798076593 21.0255971827539376 + Ar -8.42944270819351793 16.3065160593537009 -18.2887817284733885 + Ar 0.788636333898691255 9.59016836817029095 22.1772606194495872 + Ar -2.92606778628861974 -7.97408054890791007 -21.3519900334304964 + Ar -6.39959865978756426 -4.56280461803643256 2.75533571094951402 + Ar -4.04423878093174860 -14.9275965394452506 -5.58561473738824965 + Ar -27.8524912514281482 0.802052180719123098 -3.02663789713126441 + Ar -2.83966529645897792 7.11627121253196915 6.18547332762273783 + Ar -8.68327887612401739 -6.67088300493855879 -9.15815450219801264 + Ar -11.9620847111198501 -2.20956249614563038 -1.83979975374852245 + Ar 22.6848553724304907 12.2047209420099971 1.01238797839832362 + Ar 6.29501012040417507 -0.769712471349173866 -6.91454332254278281 + Ar 3.49995546789933476 -8.00704920137973453 -0.426526631939732892 + Ar 0.385154812289867643 17.8769740351009112 -17.4065226240143041 + Ar 21.2288869131365736 10.2327102035561044 -13.0872200859088803 + Ar 1.22082587001210396 5.83597435065779457 16.8450099266840283 + Ar -7.08754036219628425 6.03412971863339109 -22.3251445579668015 + Ar -0.244265849036998037E-01 17.4693605251376454 7.37116730966604194 + Ar 15.0981822679441553 9.88940516251130397 -8.49382740142986670 + Ar -6.57877688336587152 -15.0484532074656290 14.7230359830473887 + Ar -2.22666666633409394 -4.18421900331013674 -2.47007887105670587 + Ar 5.20621069851729867 -22.6565181989138011 7.39475674805799521 + Ar -8.85828800414884299 -2.47510661993999781 2.35441398531938617 + Ar 6.75202354538700167 0.430391383628436597 5.43492495261394382 + Ar 11.9263127546080856 8.13267254152258445 2.40081132956567966 + Ar -14.5507562394484040 -0.471540677239574602 -13.7058431104765983 + Ar 14.1157692422228553 -2.98968593175088149 24.6842798176059546 + Ar -3.35107336204723527 -0.681362546744063047 -7.37039916831594510 + Ar 7.79269876443546838 3.30687615091469800 -0.732378021069576002E-01 + Ar -1.13289059102623746 -17.1672835835708497 -12.9126466371968966 + Ar -9.21054349522787241 -10.4846510042527843 -8.38485797788161591 + Ar -6.47848777956778044 -3.90736653076878993 -10.6499668409808841 + Ar 0.987874979233200667 13.7363585340729077 5.07209659800543733 + Ar 8.86097814789463278 9.96103887786039799 1.09373795795780060 + Ar -6.58068766844202013 -20.4019345282015756 -7.28935608176262662 + Ar -0.448977062720621045 19.5862520159664086 11.0351198968750293 + Ar 7.36056937465398153 -2.69594281683156067 7.26081874603436361 + Ar 13.8791344546872004 12.1903465249438128 1.24889885444881155 + Ar -3.65782753722175302 19.7829061761924159 -11.8161510229542408 + Ar 1.49729450944005649 -5.39289977250827679 1.92445849672255198 + Ar 18.5861605633917577 3.00868366398259690 2.06440131010935168 + Ar 6.20730767975507014 -9.47418398815358032 5.54930507752316249 + Ar 3.65054837888884753 3.43181054126032858 -4.31160813615129435 + Ar 2.67862616463048520 2.29300605146530545 5.98502962150055051 + Ar 24.5113122275150914 4.00733170976478448 13.1412501215423774 + Ar -0.600233262008137092 3.62825631372324597 6.38411284716526772 &END COORD &TOPOLOGY &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT argon-nose - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 100 - TIMESTEP 5 - TEMPERATURE 298 - &THERMOSTAT - REGION MASSIVE - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &END MD -&END MOTION diff --git a/tests/Fist/regtest-14/argon-nve.inp b/tests/Fist/regtest-14/argon-nve.inp index 86e44b5f07..4316197b82 100644 --- a/tests/Fist/regtest-14/argon-nve.inp +++ b/tests/Fist/regtest-14/argon-nve.inp @@ -1,3 +1,17 @@ +&GLOBAL + PROJECT argon-nve + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TEMPERATURE 298 + TIMESTEP 5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM @@ -5,13 +19,13 @@ &CHARGE ATOM Ar CHARGE 0.0 - &END + &END CHARGE &NONBONDED &LENNARD-JONES - atoms Ar Ar + ATOMS Ar Ar EPSILON 119.8 - SIGMA 3.405 RCUT 8.4 + SIGMA 3.405 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD @@ -26,128 +40,116 @@ ABC 17.1580 17.158 17.158 &END CELL &COORD - Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 - Ar 1.53007304829383051 9.28528179040142554 11.1777824543317941 - Ar 11.9910225119590699 -7.48825329565798015 -9.96545306345559823 - Ar -12.6782400030290496 -3.34105872014234606 4.07471097818485806 - Ar -1.77046254278594462 -0.232459464264201887 13.2012946017273016 - Ar 8.01761371186688443 -2.57249587730733298 -4.12720554747711432 - Ar 8.57849517232300052 4.01396664624232002 5.57368821983998419 - Ar -3.89200679277030925 -10.2930917801117356 -6.98640232289045482 - Ar -3.35457160564444568 -16.1119619276890056 16.1358515626317427 - Ar 9.78957155103081966 -16.2628264194939263 -5.69790857071688350 - Ar 0.505143495414835719 -4.22978415759568183 12.4854171634357307 - Ar 15.5632243939617503 -7.98048905093276240 2.20994708545912832 - Ar -5.40741643995084953 -2.64764457113743079 -0.681485212640798199 - Ar -0.983719068448489081E-01 -1.73674004862212694 -7.11915545117132265 - Ar 7.52655781331927187 -5.52969969672439632 -12.8886150439489313 - Ar -5.45655410995716128 0.564445754429787061 2.03902510096247536 - Ar -11.8590998267164665 3.40407446386207724 3.72687933934436399 - Ar 16.7175362589401821 -7.47132377347522780 -1.02274476672697889 - Ar -20.4572129717055340 -5.73700807719791683 4.81845086375497811 - Ar 14.8485522289272627 -1.41608633045414667 -16.0839111490847451 - Ar 8.04379470511429595 -8.14033814842439263 -4.75543123809189261 - Ar 12.2738439612049568 -1.70589834674486429 12.9622486199573572 - Ar -0.421851806372696092 -11.1177490353157999 20.4545363332536283 - Ar 2.28194341698637571 5.92083917539752136 -11.1732449877738436 - Ar -13.9648466918215064 8.77923885764231926 8.07373370482465091 - Ar -10.3147439499058429 6.38529561240966004 -15.3411964215061527 - Ar -2.71899964647918457 -21.4890074469143855 10.8678096818980006 - Ar -17.7923879123397271 -10.7840901151121251 -4.83954996524571968 - Ar 5.23494138507746420 -6.79222906792632841 -6.07187690814296133 - Ar 3.52448750638480446 -10.1225951872349782 2.96829048662758721 - Ar -16.1586602901979361 -5.18274316385346445 8.57072694078649455 - Ar -5.80982824422251287 4.32640193501643733 2.55599101868223322 - Ar 6.29160109084684382 27.5741337288405717 15.0246410590392632 - Ar -3.18741711710350684 23.2996469099840624 -16.8034854143018748 - Ar -4.20225755039435622 9.36037725943080190 16.5891306154890081 - Ar -7.64392908749747946 -9.52432384411045341 -29.8228731471089645 - Ar 0.545352525792712428 13.9240554617015260 -0.383786780333776500 - Ar -5.27432886808646906 -5.53813781787395865 -20.3014703747109415 - Ar 22.9921850152838871 6.78619371666398941 -1.98289905290632484 - Ar 19.7720034229251880 -10.2373337687313679 -3.33081818566269172 - Ar 0.156776902886395425 6.59630118110908725 8.90749062505743083 - Ar 5.57937381862174053 0.233106223140015806 1.02752287819280941 - Ar -3.64343561800208793 3.96448881012491006 25.8752124557059595 - Ar -0.248491698112870391 20.4489725648023182 -2.51220445353457666 - Ar 2.93626708600658270 0.859812213376437984 9.96743307236779508 - Ar 3.30384315693043895 -2.92421266591109408 -6.34927042371499883 - Ar -6.15490235244551265 -6.84961480075890883 -6.46204144605644260 - Ar -23.2388291761596619 -28.1213094673208666 7.13721047187827917 - Ar 4.11526291325474780 2.71564143367947342 -0.852030043744060328 - Ar 14.6194148692240713 2.80815182256426210 1.93601975975151541 - Ar 18.9667954753247869 16.5700888519293095 13.3423444868082761 - Ar -28.6124161416877705 2.84353637083477562 -9.23601973326721648 - Ar -5.97004594556101331 -16.2230172568109978 -9.22928061840017477 - Ar 10.0481077882725955 16.3854819569745231 5.12578711346205651 - Ar -7.22508507825336643 6.34615422233080650 -0.680757463730119028 - Ar -12.0138912984383506 -10.4653110276797570 -6.43434787584580103 - Ar -8.53169926903037457 12.8976589212818862 -0.890361252446473683 - Ar -25.3700692950848676 3.33119906434656077 -7.93917685683272722 - Ar 2.90163480643285920 -12.9668181360039672 -7.94907759259854707 - Ar -13.5963940986222074 11.9896580951935974 -3.55068754869933789 - Ar 13.1416029517342476 4.97143783446568488 -3.50841252726170705 - Ar -13.3295460955805254 16.0410015777677764 7.05282797577515375 - Ar -4.15068335494176122 -19.5111913798076593 21.0255971827539376 - Ar -8.42944270819351793 16.3065160593537009 -18.2887817284733885 - Ar 0.788636333898691255 9.59016836817029095 22.1772606194495872 - Ar -2.92606778628861974 -7.97408054890791007 -21.3519900334304964 - Ar -6.39959865978756426 -4.56280461803643256 2.75533571094951402 - Ar -4.04423878093174860 -14.9275965394452506 -5.58561473738824965 - Ar -27.8524912514281482 0.802052180719123098 -3.02663789713126441 - Ar -2.83966529645897792 7.11627121253196915 6.18547332762273783 - Ar -8.68327887612401739 -6.67088300493855879 -9.15815450219801264 - Ar -11.9620847111198501 -2.20956249614563038 -1.83979975374852245 - Ar 22.6848553724304907 12.2047209420099971 1.01238797839832362 - Ar 6.29501012040417507 -0.769712471349173866 -6.91454332254278281 - Ar 3.49995546789933476 -8.00704920137973453 -0.426526631939732892 - Ar 0.385154812289867643 17.8769740351009112 -17.4065226240143041 - Ar 21.2288869131365736 10.2327102035561044 -13.0872200859088803 - Ar 1.22082587001210396 5.83597435065779457 16.8450099266840283 - Ar -7.08754036219628425 6.03412971863339109 -22.3251445579668015 - Ar -0.244265849036998037E-01 17.4693605251376454 7.37116730966604194 - Ar 15.0981822679441553 9.88940516251130397 -8.49382740142986670 - Ar -6.57877688336587152 -15.0484532074656290 14.7230359830473887 - Ar -2.22666666633409394 -4.18421900331013674 -2.47007887105670587 - Ar 5.20621069851729867 -22.6565181989138011 7.39475674805799521 - Ar -8.85828800414884299 -2.47510661993999781 2.35441398531938617 - Ar 6.75202354538700167 0.430391383628436597 5.43492495261394382 - Ar 11.9263127546080856 8.13267254152258445 2.40081132956567966 - Ar -14.5507562394484040 -0.471540677239574602 -13.7058431104765983 - Ar 14.1157692422228553 -2.98968593175088149 24.6842798176059546 - Ar -3.35107336204723527 -0.681362546744063047 -7.37039916831594510 - Ar 7.79269876443546838 3.30687615091469800 -0.732378021069576002E-01 - Ar -1.13289059102623746 -17.1672835835708497 -12.9126466371968966 - Ar -9.21054349522787241 -10.4846510042527843 -8.38485797788161591 - Ar -6.47848777956778044 -3.90736653076878993 -10.6499668409808841 - Ar 0.987874979233200667 13.7363585340729077 5.07209659800543733 - Ar 8.86097814789463278 9.96103887786039799 1.09373795795780060 - Ar -6.58068766844202013 -20.4019345282015756 -7.28935608176262662 - Ar -0.448977062720621045 19.5862520159664086 11.0351198968750293 - Ar 7.36056937465398153 -2.69594281683156067 7.26081874603436361 - Ar 13.8791344546872004 12.1903465249438128 1.24889885444881155 - Ar -3.65782753722175302 19.7829061761924159 -11.8161510229542408 - Ar 1.49729450944005649 -5.39289977250827679 1.92445849672255198 - Ar 18.5861605633917577 3.00868366398259690 2.06440131010935168 - Ar 6.20730767975507014 -9.47418398815358032 5.54930507752316249 - Ar 3.65054837888884753 3.43181054126032858 -4.31160813615129435 - Ar 2.67862616463048520 2.29300605146530545 5.98502962150055051 - Ar 24.5113122275150914 4.00733170976478448 13.1412501215423774 - Ar -0.600233262008137092 3.62825631372324597 6.38411284716526772 + Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 + Ar 1.53007304829383051 9.28528179040142554 11.1777824543317941 + Ar 11.9910225119590699 -7.48825329565798015 -9.96545306345559823 + Ar -12.6782400030290496 -3.34105872014234606 4.07471097818485806 + Ar -1.77046254278594462 -0.232459464264201887 13.2012946017273016 + Ar 8.01761371186688443 -2.57249587730733298 -4.12720554747711432 + Ar 8.57849517232300052 4.01396664624232002 5.57368821983998419 + Ar -3.89200679277030925 -10.2930917801117356 -6.98640232289045482 + Ar -3.35457160564444568 -16.1119619276890056 16.1358515626317427 + Ar 9.78957155103081966 -16.2628264194939263 -5.69790857071688350 + Ar 0.505143495414835719 -4.22978415759568183 12.4854171634357307 + Ar 15.5632243939617503 -7.98048905093276240 2.20994708545912832 + Ar -5.40741643995084953 -2.64764457113743079 -0.681485212640798199 + Ar -0.983719068448489081E-01 -1.73674004862212694 -7.11915545117132265 + Ar 7.52655781331927187 -5.52969969672439632 -12.8886150439489313 + Ar -5.45655410995716128 0.564445754429787061 2.03902510096247536 + Ar -11.8590998267164665 3.40407446386207724 3.72687933934436399 + Ar 16.7175362589401821 -7.47132377347522780 -1.02274476672697889 + Ar -20.4572129717055340 -5.73700807719791683 4.81845086375497811 + Ar 14.8485522289272627 -1.41608633045414667 -16.0839111490847451 + Ar 8.04379470511429595 -8.14033814842439263 -4.75543123809189261 + Ar 12.2738439612049568 -1.70589834674486429 12.9622486199573572 + Ar -0.421851806372696092 -11.1177490353157999 20.4545363332536283 + Ar 2.28194341698637571 5.92083917539752136 -11.1732449877738436 + Ar -13.9648466918215064 8.77923885764231926 8.07373370482465091 + Ar -10.3147439499058429 6.38529561240966004 -15.3411964215061527 + Ar -2.71899964647918457 -21.4890074469143855 10.8678096818980006 + Ar -17.7923879123397271 -10.7840901151121251 -4.83954996524571968 + Ar 5.23494138507746420 -6.79222906792632841 -6.07187690814296133 + Ar 3.52448750638480446 -10.1225951872349782 2.96829048662758721 + Ar -16.1586602901979361 -5.18274316385346445 8.57072694078649455 + Ar -5.80982824422251287 4.32640193501643733 2.55599101868223322 + Ar 6.29160109084684382 27.5741337288405717 15.0246410590392632 + Ar -3.18741711710350684 23.2996469099840624 -16.8034854143018748 + Ar -4.20225755039435622 9.36037725943080190 16.5891306154890081 + Ar -7.64392908749747946 -9.52432384411045341 -29.8228731471089645 + Ar 0.545352525792712428 13.9240554617015260 -0.383786780333776500 + Ar -5.27432886808646906 -5.53813781787395865 -20.3014703747109415 + Ar 22.9921850152838871 6.78619371666398941 -1.98289905290632484 + Ar 19.7720034229251880 -10.2373337687313679 -3.33081818566269172 + Ar 0.156776902886395425 6.59630118110908725 8.90749062505743083 + Ar 5.57937381862174053 0.233106223140015806 1.02752287819280941 + Ar -3.64343561800208793 3.96448881012491006 25.8752124557059595 + Ar -0.248491698112870391 20.4489725648023182 -2.51220445353457666 + Ar 2.93626708600658270 0.859812213376437984 9.96743307236779508 + Ar 3.30384315693043895 -2.92421266591109408 -6.34927042371499883 + Ar -6.15490235244551265 -6.84961480075890883 -6.46204144605644260 + Ar -23.2388291761596619 -28.1213094673208666 7.13721047187827917 + Ar 4.11526291325474780 2.71564143367947342 -0.852030043744060328 + Ar 14.6194148692240713 2.80815182256426210 1.93601975975151541 + Ar 18.9667954753247869 16.5700888519293095 13.3423444868082761 + Ar -28.6124161416877705 2.84353637083477562 -9.23601973326721648 + Ar -5.97004594556101331 -16.2230172568109978 -9.22928061840017477 + Ar 10.0481077882725955 16.3854819569745231 5.12578711346205651 + Ar -7.22508507825336643 6.34615422233080650 -0.680757463730119028 + Ar -12.0138912984383506 -10.4653110276797570 -6.43434787584580103 + Ar -8.53169926903037457 12.8976589212818862 -0.890361252446473683 + Ar -25.3700692950848676 3.33119906434656077 -7.93917685683272722 + Ar 2.90163480643285920 -12.9668181360039672 -7.94907759259854707 + Ar -13.5963940986222074 11.9896580951935974 -3.55068754869933789 + Ar 13.1416029517342476 4.97143783446568488 -3.50841252726170705 + Ar -13.3295460955805254 16.0410015777677764 7.05282797577515375 + Ar -4.15068335494176122 -19.5111913798076593 21.0255971827539376 + Ar -8.42944270819351793 16.3065160593537009 -18.2887817284733885 + Ar 0.788636333898691255 9.59016836817029095 22.1772606194495872 + Ar -2.92606778628861974 -7.97408054890791007 -21.3519900334304964 + Ar -6.39959865978756426 -4.56280461803643256 2.75533571094951402 + Ar -4.04423878093174860 -14.9275965394452506 -5.58561473738824965 + Ar -27.8524912514281482 0.802052180719123098 -3.02663789713126441 + Ar -2.83966529645897792 7.11627121253196915 6.18547332762273783 + Ar -8.68327887612401739 -6.67088300493855879 -9.15815450219801264 + Ar -11.9620847111198501 -2.20956249614563038 -1.83979975374852245 + Ar 22.6848553724304907 12.2047209420099971 1.01238797839832362 + Ar 6.29501012040417507 -0.769712471349173866 -6.91454332254278281 + Ar 3.49995546789933476 -8.00704920137973453 -0.426526631939732892 + Ar 0.385154812289867643 17.8769740351009112 -17.4065226240143041 + Ar 21.2288869131365736 10.2327102035561044 -13.0872200859088803 + Ar 1.22082587001210396 5.83597435065779457 16.8450099266840283 + Ar -7.08754036219628425 6.03412971863339109 -22.3251445579668015 + Ar -0.244265849036998037E-01 17.4693605251376454 7.37116730966604194 + Ar 15.0981822679441553 9.88940516251130397 -8.49382740142986670 + Ar -6.57877688336587152 -15.0484532074656290 14.7230359830473887 + Ar -2.22666666633409394 -4.18421900331013674 -2.47007887105670587 + Ar 5.20621069851729867 -22.6565181989138011 7.39475674805799521 + Ar -8.85828800414884299 -2.47510661993999781 2.35441398531938617 + Ar 6.75202354538700167 0.430391383628436597 5.43492495261394382 + Ar 11.9263127546080856 8.13267254152258445 2.40081132956567966 + Ar -14.5507562394484040 -0.471540677239574602 -13.7058431104765983 + Ar 14.1157692422228553 -2.98968593175088149 24.6842798176059546 + Ar -3.35107336204723527 -0.681362546744063047 -7.37039916831594510 + Ar 7.79269876443546838 3.30687615091469800 -0.732378021069576002E-01 + Ar -1.13289059102623746 -17.1672835835708497 -12.9126466371968966 + Ar -9.21054349522787241 -10.4846510042527843 -8.38485797788161591 + Ar -6.47848777956778044 -3.90736653076878993 -10.6499668409808841 + Ar 0.987874979233200667 13.7363585340729077 5.07209659800543733 + Ar 8.86097814789463278 9.96103887786039799 1.09373795795780060 + Ar -6.58068766844202013 -20.4019345282015756 -7.28935608176262662 + Ar -0.448977062720621045 19.5862520159664086 11.0351198968750293 + Ar 7.36056937465398153 -2.69594281683156067 7.26081874603436361 + Ar 13.8791344546872004 12.1903465249438128 1.24889885444881155 + Ar -3.65782753722175302 19.7829061761924159 -11.8161510229542408 + Ar 1.49729450944005649 -5.39289977250827679 1.92445849672255198 + Ar 18.5861605633917577 3.00868366398259690 2.06440131010935168 + Ar 6.20730767975507014 -9.47418398815358032 5.54930507752316249 + Ar 3.65054837888884753 3.43181054126032858 -4.31160813615129435 + Ar 2.67862616463048520 2.29300605146530545 5.98502962150055051 + Ar 24.5113122275150914 4.00733170976478448 13.1412501215423774 + Ar -0.600233262008137092 3.62825631372324597 6.38411284716526772 &END COORD &TOPOLOGY &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT argon-nve - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 100 - TIMESTEP 5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-14/ignore.inp b/tests/Fist/regtest-14/ignore.inp index 3d76ca90f4..7691f0a29c 100644 --- a/tests/Fist/regtest-14/ignore.inp +++ b/tests/Fist/regtest-14/ignore.inp @@ -1,67 +1,69 @@ +&GLOBAL + PROJECT ignore + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD + IGNORE_MISSING_CRITICAL_PARAMS T &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED - IGNORE_MISSING_CRITICAL_PARAMS T &END FORCEFIELD + &NEIGHBOR_LISTS + GEO_CHECK F + &END NEIGHBOR_LISTS &POISSON PERIODIC NONE &EWALD EWALD_TYPE NONE &END EWALD &END POISSON - &NEIGHBOR_LISTS - GEO_CHECK F - &END NEIGHBOR_LISTS &END MM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O 22.9836691917178939 6.93183557997552668 0.754607553842305823 H2O - H 23.1493887587765457 6.38145839360815526 1.57291188465716791 H2O - H 23.8522379765498265 7.11351376960166615 0.293542155628028989 H2O - O 9.55748115579216773 10.1625527712466361 -12.8321807856825103 H2O - H 9.48825863164111638 10.8031673228011336 -13.5969168437373611 H2O - H 8.66207900403075648 9.75244702889359871 -12.6587787478834102 H2O - O 19.8436465738885985 10.0378451904347870 9.93036518412813862 H2O - H 19.1357369126550836 9.37699136789161081 9.68109397285001450 H2O - H 19.9908902622388958 10.0115791753817565 10.9191166153261410 H2O + O 22.9836691917178939 6.93183557997552668 0.754607553842305823 H2O + H 23.1493887587765457 6.38145839360815526 1.57291188465716791 H2O + H 23.8522379765498265 7.11351376960166615 0.293542155628028989 H2O + O 9.55748115579216773 10.1625527712466361 -12.8321807856825103 H2O + H 9.48825863164111638 10.8031673228011336 -13.5969168437373611 H2O + H 8.66207900403075648 9.75244702889359871 -12.6587787478834102 H2O + O 19.8436465738885985 10.0378451904347870 9.93036518412813862 H2O + H 19.1357369126550836 9.37699136789161081 9.68109397285001450 H2O + H 19.9908902622388958 10.0115791753817565 10.9191166153261410 H2O &END COORD &TOPOLOGY &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ignore - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-14/imp_test_11.inp b/tests/Fist/regtest-14/imp_test_11.inp index 3bccc707a8..74b97d316c 100644 --- a/tests/Fist/regtest-14/imp_test_11.inp +++ b/tests/Fist/regtest-14/imp_test_11.inp @@ -1,7 +1,46 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT imp_test_11 + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG +&END DEBUG + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD + &BEND + ATOMS Br C H + K [au_e*rad^-2] 0.0 + THETA0 [rad] 0.0 + &END BEND + &BEND + ATOMS Br C Cl + K [au_e*rad^-2] 0.0 + THETA0 [rad] 0.0 + &END BEND + &BEND + ATOMS Cl C H + K [au_e*rad^-2] 0.0 + THETA0 [rad] 0.0 + &END BEND + &BOND + ATOMS C H + K [au_e*au_l^-2] 0.0 + R0 [au_l] 1.91807202593 + &END BOND + &BOND + ATOMS C Cl + K [au_e*au_l^-2] 0.0 + R0 [au_l] 1.91807202593 + &END BOND + &BOND + ATOMS C Br + K [au_e*au_l^-2] 0.0 + R0 [au_l] 1.91807202593 + &END BOND &CHARGE ATOM C CHARGE 0.0 @@ -18,144 +57,114 @@ ATOM Br CHARGE 0.0 &END CHARGE - &BOND - ATOMS C H - K [au_e*au_l^-2] 0.0 - R0 [au_l] 1.91807202593 - &END BOND - &BOND - ATOMS C Cl - K [au_e*au_l^-2] 0.0 - R0 [au_l] 1.91807202593 - &END BOND - &BOND - ATOMS C Br - K [au_e*au_l^-2] 0.0 - R0 [au_l] 1.91807202593 - &END BOND - &BEND - ATOMS Br C H - K [au_e*rad^-2] 0.0 - THETA0 [rad] 0.0 - &END BEND - &BEND - ATOMS Br C Cl - K [au_e*rad^-2] 0.0 - THETA0 [rad] 0.0 - &END BEND - &BEND - ATOMS Cl C H - K [au_e*rad^-2] 0.0 - THETA0 [rad] 0.0 - &END BEND &IMPROPER - KIND HARMONIC ATOMS C Cl Br H K [au_e*rad^-2] 0.5 + KIND HARMONIC PHI0 [rad] 1.34 &END IMPROPER &NONBONDED &LENNARD-JONES ATOMS C C - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS C H - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS C Cl - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS C Br - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS H H - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS H Br - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS H Cl - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS Br Br - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS Br Cl - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS Cl Cl - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &END NONBONDED &NONBONDED14 &LENNARD-JONES ATOMS C C - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS C H - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS C Cl - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS C Br - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS H H - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS H Br - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS H Cl - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS Br Br - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS Br Cl - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS Cl Cl - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &END NONBONDED14 &END FORCEFIELD @@ -182,10 +191,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT imp_test_11 - RUN_TYPE DEBUG - PRINT_LEVEL LOW -&END GLOBAL -&DEBUG -&END diff --git a/tests/Fist/regtest-14/imp_test_12.inp b/tests/Fist/regtest-14/imp_test_12.inp index 47027b4108..85e5c26d6a 100644 --- a/tests/Fist/regtest-14/imp_test_12.inp +++ b/tests/Fist/regtest-14/imp_test_12.inp @@ -1,7 +1,46 @@ +&GLOBAL + PRINT_LEVEL DEBUG + PROJECT imp_test_12 + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG +&END DEBUG + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD + &BEND + ATOMS Br C H + K [au_e*rad^-2] 0.0 + THETA0 [rad] 0.0 + &END BEND + &BEND + ATOMS Br C Cl + K [au_e*rad^-2] 0.0 + THETA0 [rad] 0.0 + &END BEND + &BEND + ATOMS Cl C H + K [au_e*rad^-2] 0.0 + THETA0 [rad] 0.0 + &END BEND + &BOND + ATOMS C H + K [au_e*au_l^-2] 0.0 + R0 [au_l] 1.91807202593 + &END BOND + &BOND + ATOMS C Cl + K [au_e*au_l^-2] 0.0 + R0 [au_l] 1.91807202593 + &END BOND + &BOND + ATOMS C Br + K [au_e*au_l^-2] 0.0 + R0 [au_l] 1.91807202593 + &END BOND &CHARGE ATOM C CHARGE 0.0 @@ -18,144 +57,114 @@ ATOM Br CHARGE 0.0 &END CHARGE - &BOND - ATOMS C H - K [au_e*au_l^-2] 0.0 - R0 [au_l] 1.91807202593 - &END BOND - &BOND - ATOMS C Cl - K [au_e*au_l^-2] 0.0 - R0 [au_l] 1.91807202593 - &END BOND - &BOND - ATOMS C Br - K [au_e*au_l^-2] 0.0 - R0 [au_l] 1.91807202593 - &END BOND - &BEND - ATOMS Br C H - K [au_e*rad^-2] 0.0 - THETA0 [rad] 0.0 - &END BEND - &BEND - ATOMS Br C Cl - K [au_e*rad^-2] 0.0 - THETA0 [rad] 0.0 - &END BEND - &BEND - ATOMS Cl C H - K [au_e*rad^-2] 0.0 - THETA0 [rad] 0.0 - &END BEND &IMPROPER - KIND HARMONIC ATOMS C Cl Br H K [au_e*rad^-2] 0.5 + KIND HARMONIC PHI0 [rad] 1.34 &END IMPROPER &NONBONDED &LENNARD-JONES ATOMS C C - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS C H - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS C Cl - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS C Br - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS H H - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS H Br - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS H Cl - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS Br Br - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS Br Cl - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS Cl Cl - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &END NONBONDED &NONBONDED14 &LENNARD-JONES ATOMS C C - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS C H - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS C Cl - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS C Br - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS H H - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS H Br - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS H Cl - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS Br Br - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS Br Cl - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS Cl Cl - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &END NONBONDED14 &END FORCEFIELD @@ -182,10 +191,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT imp_test_12 - RUN_TYPE DEBUG - PRINT_LEVEL DEBUG -&END GLOBAL -&DEBUG -&END diff --git a/tests/Fist/regtest-14/imp_test_21.inp b/tests/Fist/regtest-14/imp_test_21.inp index e4db018962..b936ef34cd 100644 --- a/tests/Fist/regtest-14/imp_test_21.inp +++ b/tests/Fist/regtest-14/imp_test_21.inp @@ -1,7 +1,46 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT imp_test_21 + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG +&END DEBUG + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD + &BEND + ATOMS Br C H + K [au_e*rad^-2] 0.0 + THETA0 [rad] 0.0 + &END BEND + &BEND + ATOMS Br C Cl + K [au_e*rad^-2] 0.0 + THETA0 [rad] 0.0 + &END BEND + &BEND + ATOMS Cl C H + K [au_e*rad^-2] 0.0 + THETA0 [rad] 0.0 + &END BEND + &BOND + ATOMS C H + K [au_e*au_l^-2] 0.0 + R0 [au_l] 1.91807202593 + &END BOND + &BOND + ATOMS C Cl + K [au_e*au_l^-2] 0.0 + R0 [au_l] 1.91807202593 + &END BOND + &BOND + ATOMS C Br + K [au_e*au_l^-2] 0.0 + R0 [au_l] 1.91807202593 + &END BOND &CHARGE ATOM C CHARGE 0.0 @@ -18,144 +57,114 @@ ATOM Br CHARGE 0.0 &END CHARGE - &BOND - ATOMS C H - K [au_e*au_l^-2] 0.0 - R0 [au_l] 1.91807202593 - &END BOND - &BOND - ATOMS C Cl - K [au_e*au_l^-2] 0.0 - R0 [au_l] 1.91807202593 - &END BOND - &BOND - ATOMS C Br - K [au_e*au_l^-2] 0.0 - R0 [au_l] 1.91807202593 - &END BOND - &BEND - ATOMS Br C H - K [au_e*rad^-2] 0.0 - THETA0 [rad] 0.0 - &END BEND - &BEND - ATOMS Br C Cl - K [au_e*rad^-2] 0.0 - THETA0 [rad] 0.0 - &END BEND - &BEND - ATOMS Cl C H - K [au_e*rad^-2] 0.0 - THETA0 [rad] 0.0 - &END BEND &IMPROPER - KIND HARMONIC ATOMS C Br Cl H K [au_e*rad^-2] 0.5 + KIND HARMONIC PHI0 [rad] -1.34 &END IMPROPER &NONBONDED &LENNARD-JONES ATOMS C C - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS C H - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS C Cl - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS C Br - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS H H - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS H Br - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS H Cl - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS Br Br - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS Br Cl - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS Cl Cl - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &END NONBONDED &NONBONDED14 &LENNARD-JONES ATOMS C C - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS C H - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS C Cl - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS C Br - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS H H - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS H Br - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS H Cl - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS Br Br - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS Br Cl - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS Cl Cl - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &END NONBONDED14 &END FORCEFIELD @@ -182,10 +191,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT imp_test_21 - RUN_TYPE DEBUG - PRINT_LEVEL LOW -&END GLOBAL -&DEBUG -&END diff --git a/tests/Fist/regtest-14/imp_test_22.inp b/tests/Fist/regtest-14/imp_test_22.inp index a107eb3027..dc57b9a67a 100644 --- a/tests/Fist/regtest-14/imp_test_22.inp +++ b/tests/Fist/regtest-14/imp_test_22.inp @@ -1,7 +1,46 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT imp_test_22 + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG +&END DEBUG + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD + &BEND + ATOMS Br C H + K [au_e*rad^-2] 0.0 + THETA0 [rad] 0.0 + &END BEND + &BEND + ATOMS Br C Cl + K [au_e*rad^-2] 0.0 + THETA0 [rad] 0.0 + &END BEND + &BEND + ATOMS Cl C H + K [au_e*rad^-2] 0.0 + THETA0 [rad] 0.0 + &END BEND + &BOND + ATOMS C H + K [au_e*au_l^-2] 0.0 + R0 [au_l] 1.91807202593 + &END BOND + &BOND + ATOMS C Cl + K [au_e*au_l^-2] 0.0 + R0 [au_l] 1.91807202593 + &END BOND + &BOND + ATOMS C Br + K [au_e*au_l^-2] 0.0 + R0 [au_l] 1.91807202593 + &END BOND &CHARGE ATOM C CHARGE 0.0 @@ -18,144 +57,114 @@ ATOM Br CHARGE 0.0 &END CHARGE - &BOND - ATOMS C H - K [au_e*au_l^-2] 0.0 - R0 [au_l] 1.91807202593 - &END BOND - &BOND - ATOMS C Cl - K [au_e*au_l^-2] 0.0 - R0 [au_l] 1.91807202593 - &END BOND - &BOND - ATOMS C Br - K [au_e*au_l^-2] 0.0 - R0 [au_l] 1.91807202593 - &END BOND - &BEND - ATOMS Br C H - K [au_e*rad^-2] 0.0 - THETA0 [rad] 0.0 - &END BEND - &BEND - ATOMS Br C Cl - K [au_e*rad^-2] 0.0 - THETA0 [rad] 0.0 - &END BEND - &BEND - ATOMS Cl C H - K [au_e*rad^-2] 0.0 - THETA0 [rad] 0.0 - &END BEND &IMPROPER - KIND HARMONIC ATOMS C Br Cl H K [au_e*rad^-2] 0.5 + KIND HARMONIC PHI0 [rad] -1.34 &END IMPROPER &NONBONDED &LENNARD-JONES ATOMS C C - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS C H - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS C Cl - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS C Br - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS H H - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS H Br - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS H Cl - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS Br Br - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS Br Cl - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS Cl Cl - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &END NONBONDED &NONBONDED14 &LENNARD-JONES ATOMS C C - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS C H - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS C Cl - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS C Br - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS H H - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS H Br - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS H Cl - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS Br Br - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS Br Cl - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS Cl Cl - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &END NONBONDED14 &END FORCEFIELD @@ -183,10 +192,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT imp_test_22 - RUN_TYPE DEBUG - PRINT_LEVEL LOW -&END GLOBAL -&DEBUG -&END diff --git a/tests/Fist/regtest-14/lamol.inp b/tests/Fist/regtest-14/lamol.inp index bfd101b444..3c726e1a65 100644 --- a/tests/Fist/regtest-14/lamol.inp +++ b/tests/Fist/regtest-14/lamol.inp @@ -1,86 +1,88 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT lamol + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVT + STEPS 20 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 3 + MTS 2 + TIMECON 200. + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &CELL + &EACH + MD 10 + &END EACH + &END CELL + &RESTART + &EACH + MD 100 + &END EACH + &END RESTART + &TRAJECTORY + &EACH + MD 10 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - VDW_SCALE14 0.5 - EI_SCALE14 0.8333333 - SHIFT_CUTOFF .FALSE. - PARM_FILE_NAME ../sample_top/lamol.top + EI_SCALE14 0.8333333 PARMTYPE AMBER + PARM_FILE_NAME ../sample_top/lamol.top + SHIFT_CUTOFF .FALSE. + VDW_SCALE14 0.5 &SPLINE EMAX_SPLINE 1.0 - &END + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE SPME ALPHA .36 + EWALD_TYPE SPME GMAX 64 &END EWALD &END POISSON &PRINT &FF_INFO OFF - &END - &END + &END FF_INFO + &END PRINT &END MM &SUBSYS &CELL ABC [angstrom] 70. 70. 70. &END CELL &TOPOLOGY + CONNECTIVITY MOL_SET COORDINATE XYZ COORD_FILE_NAME ../sample_xyz/4mol.xyz - CONNECTIVITY MOL_SET + &DUMP_PDB + &END DUMP_PDB + &DUMP_PSF + &END DUMP_PSF &MOL_SET &MOLECULE - NMOL 4 CONNECTIVITY AMBER CONN_FILE_NAME ../sample_top/lamol.top - &END - &END - &DUMP_PSF - &END - &DUMP_PDB - &END - &END + NMOL 4 + &END MOLECULE + &END MOL_SET + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT lamol - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 20 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 200. - MTS 2 - &END NOSE - &END - &END MD - &PRINT - &RESTART - &EACH - MD 100 - &END - &END - &TRAJECTORY - &EACH - MD 10 - &END - &END - &CELL - &EACH - MD 10 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-14/opbend_test.inp b/tests/Fist/regtest-14/opbend_test.inp index babe969db4..030530c98d 100644 --- a/tests/Fist/regtest-14/opbend_test.inp +++ b/tests/Fist/regtest-14/opbend_test.inp @@ -1,22 +1,18 @@ +&GLOBAL + PRINT_LEVEL DEBUG + PROJECT opbend_test + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_STRESS_TENSOR F + DX 0.001 +&END DEBUG + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &BOND - ATOMS C H - K [au_e*au_l^-2] 0.0 - R0 [au_l] 1.91807202593 - &END BOND - &BOND - ATOMS C Cl - K [au_e*au_l^-2] 0.0 - R0 [au_l] 1.91807202593 - &END BOND - &BOND - ATOMS C Br - K [au_e*au_l^-2] 0.0 - R0 [au_l] 1.91807202593 - &END BOND &BEND ATOMS Br C H K [au_e*rad^-2] 0.0 @@ -32,116 +28,131 @@ K [au_e*rad^-2] 0.0 THETA0 [rad] 0.0 &END BEND - &OPBEND - KIND MM3 - ATOMS Br H Cl C - K [au_e*rad^-2] 2.0 - PHI0 [rad] 1.1123 - &END OPBEND + &BOND + ATOMS C H + K [au_e*au_l^-2] 0.0 + R0 [au_l] 1.91807202593 + &END BOND + &BOND + ATOMS C Cl + K [au_e*au_l^-2] 0.0 + R0 [au_l] 1.91807202593 + &END BOND + &BOND + ATOMS C Br + K [au_e*au_l^-2] 0.0 + R0 [au_l] 1.91807202593 + &END BOND &NONBONDED &LENNARD-JONES ATOMS C C - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS C H - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS C Cl - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS C Br - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS H H - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS H Br - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS H Cl - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS Br Br - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS Br Cl - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS Cl Cl - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &END NONBONDED &NONBONDED14 &LENNARD-JONES ATOMS C C - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS C H - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS C Cl - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS C Br - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS H H - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS H Br - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS H Cl - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS Br Br - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS Br Cl - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS Cl Cl - SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 + SIGMA [au_l] 1.0 &END LENNARD-JONES &END NONBONDED14 + &OPBEND + ATOMS Br H Cl C + K [au_e*rad^-2] 2.0 + KIND MM3 + PHI0 [rad] 1.1123 + &END OPBEND &END FORCEFIELD &POISSON PERIODIC none @@ -167,12 +178,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT opbend_test - RUN_TYPE DEBUG - PRINT_LEVEL DEBUG -&END GLOBAL -&DEBUG - DX 0.001 - DEBUG_STRESS_TENSOR F -&END diff --git a/tests/Fist/regtest-14/water_mm3.inp b/tests/Fist/regtest-14/water_mm3.inp index 30ff9ea51f..8208f15b76 100644 --- a/tests/Fist/regtest-14/water_mm3.inp +++ b/tests/Fist/regtest-14/water_mm3.inp @@ -1,7 +1,29 @@ +&GLOBAL + PREFERRED_FFT_LIBRARY FFTW3 + PRINT_LEVEL LOW + PROJECT water_mm3 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD + &BEND + ATOMS H O H + K [au_e*rad^-2] 0.4 + KBS12 [au_e*au_l^-1*rad^-1] 0.3 + KBS32 [au_e*au_l^-1*rad^-1] 0.3 + KIND MM3 + R012 [au_l] 1.81111424 + R032 [au_l] 1.81111424 + THETA0 [rad] 1.82299609 + &END BEND + &BOND + ATOMS H O + K [au_e*au_l^-2] 0 + R0 [au_l] 1.81111424 + &END BOND &CHARGE ATOM H CHARGE 0.0 @@ -10,36 +32,21 @@ ATOM O CHARGE 0.0 &END CHARGE - &BOND - ATOMS H O - K [au_e*au_l^-2] 0 - R0 [au_l] 1.81111424 - &END BOND - &BEND - KIND MM3 - ATOMS H O H - K [au_e*rad^-2] 0.4 - THETA0 [rad] 1.82299609 - R012 [au_l] 1.81111424 - R032 [au_l] 1.81111424 - KBS12 [au_e*au_l^-1*rad^-1] 0.3 - KBS32 [au_e*au_l^-1*rad^-1] 0.3 - &END BEND &NONBONDED &LENNARD-JONES - ATOMS O H - SIGMA [au_l] 1 - EPSILON [au_e] 0 + ATOMS O H + EPSILON [au_e] 0 + SIGMA [au_l] 1 &END LENNARD-JONES &LENNARD-JONES - ATOMS H H - SIGMA [au_l] 1 - EPSILON [au_e] 0 + ATOMS H H + EPSILON [au_e] 0 + SIGMA [au_l] 1 &END LENNARD-JONES &LENNARD-JONES - ATOMS O O - SIGMA [au_l] 1 - EPSILON [au_e] 0 + ATOMS O O + EPSILON [au_e] 0 + SIGMA [au_l] 1 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD @@ -60,15 +67,9 @@ H -0.807541 0.587080 0.000000 &END COORD &TOPOLOGY - &GENERATE - CREATE_MOLECULES - &END GENERATE + &GENERATE + CREATE_MOLECULES + &END GENERATE &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_mm3 - PREFERRED_FFT_LIBRARY FFTW3 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/Fist/regtest-15/fixed_points.inp b/tests/Fist/regtest-15/fixed_points.inp index a46473e0f3..21d7460cfe 100644 --- a/tests/Fist/regtest-15/fixed_points.inp +++ b/tests/Fist/regtest-15/fixed_points.inp @@ -10,74 +10,75 @@ &FORCE_EVAL METHOD FIST &MM - &NEIGHBOR_LISTS - GEO_CHECK .FALSE. - &END - &PRINT - !&FF_INFO - ! SPLINE_DATA .TRUE. - !&END - &END &FORCEFIELD MULTIPLE_POTENTIAL &CHARGE ATOM Ar CHARGE 0.0 - &END - &SPLINE - EPS_SPLINE 0.000001 - R0_NB [bohr] 1.0 - RCUT_NB [bohr] 19.0 - NPOINTS 150 - EMAX_SPLINE 1000000 - &END + &END CHARGE &NONBONDED - &GENPOT - atoms Ar Ar - FUNCTION A1*cos(1*acos(A/r-B))+A2*cos(2*acos(A/r-B))+A3*cos(3*acos(A/r-B))+A4*cos(4*acos(A/r-B))+A5*cos(5*acos(A/r-B))+A6*cos(6*acos(A/r-B))+A7*cos(7*acos(A/r-B))+A8*cos( 8*acos(A/r-B))+A9*cos(9*acos(A/r-B)) - VARIABLES r - PARAMETERS A B A1 A2 A3 A4 A5 A6 A7 A8 A9 - VALUES 10.0/1.0 3.0/2.0 $PRM01 $PRM02 $PRM03 $PRM04 $PRM05 $PRM06 $PRM07 $PRM08 $PRM09 - RMIN [bohr] 5.0 - RMAX [bohr] 20.0 - &END GENPOT - &GENPOT - atoms Ar Ar - FUNCTION -0.2*(r-5.0)+(A1*cos(3.14/3*1)+A2*cos(3.14/3*2)+A3*cos(3.14/3*3)+A4*cos(3.14/3*4)+A5*cos(3.14/3*5)+A6*cos(3.14/3*6)+A7*cos(3.14/3*7)+A8*cos(3.14/3*8)+A9*cos(3.14/3*9)) - VARIABLES r - PARAMETERS A1 A2 A3 A4 A5 A6 A7 A8 A9 - VALUES $PRM01 $PRM02 $PRM03 $PRM04 $PRM05 $PRM06 $PRM07 $PRM08 $PRM09 - RMIN [bohr] 0.0 - RMAX [bohr] 5.0 - &END GENPOT + &GENPOT + ATOMS Ar Ar + FUNCTION A1*cos(1*acos(A/r-B))+A2*cos(2*acos(A/r-B))+A3*cos(3*acos(A/r-B))+A4*cos(4*acos(A/r-B))+A5*cos(5*acos(A/r-B))+A6*cos(6*acos(A/r-B))+A7*cos(7*acos(A/r-B))+A8*cos( 8*acos(A/r-B))+A9*cos(9*acos(A/r-B)) + PARAMETERS A B A1 A2 A3 A4 A5 A6 A7 A8 A9 + RMAX [bohr] 20.0 + RMIN [bohr] 5.0 + VALUES 10.0/1.0 3.0/2.0 $PRM01 $PRM02 $PRM03 $PRM04 $PRM05 $PRM06 $PRM07 $PRM08 $PRM09 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS Ar Ar + FUNCTION -0.2*(r-5.0)+(A1*cos(3.14/3*1)+A2*cos(3.14/3*2)+A3*cos(3.14/3*3)+A4*cos(3.14/3*4)+A5*cos(3.14/3*5)+A6*cos(3.14/3*6)+A7*cos(3.14/3*7)+A8*cos(3.14/3*8)+A9*cos(3.14/3*9)) + PARAMETERS A1 A2 A3 A4 A5 A6 A7 A8 A9 + RMAX [bohr] 5.0 + RMIN [bohr] 0.0 + VALUES $PRM01 $PRM02 $PRM03 $PRM04 $PRM05 $PRM06 $PRM07 $PRM08 $PRM09 + VARIABLES r + &END GENPOT &END NONBONDED + &SPLINE + EMAX_SPLINE 1000000 + EPS_SPLINE 0.000001 + NPOINTS 150 + R0_NB [bohr] 1.0 + RCUT_NB [bohr] 19.0 + &END SPLINE &END FORCEFIELD + &NEIGHBOR_LISTS + GEO_CHECK .FALSE. + &END NEIGHBOR_LISTS &POISSON &EWALD EWALD_TYPE none &END EWALD &END POISSON + &PRINT + !&FF_INFO + ! SPLINE_DATA .TRUE. + !&END + &END PRINT &END MM &SUBSYS - &CELL - A 9.6310875301855674E+00 0.0000000000000000E+00 0.0000000000000000E+00 - B 0.0000000000000000E+00 9.6310875301855674E+00 0.0000000000000000E+00 - C 0.0000000000000000E+00 0.0000000000000000E+00 9.6310875301855674E+00 - &END CELL - &COORD -Ar -2.9801516326320010E-01 -1.3601907871663195E+00 5.5171130487752702E+00 -Ar 3.4149510515239569E+00 1.0652576364029100E+00 5.5460851143546490E+00 -Ar -4.8038262016805466E-01 4.9219660245739698E+00 5.4531759530226092E+00 -Ar 4.3899163615664634E+00 6.3696825498493626E+00 4.7705625410379264E+00 -Ar -5.2621394328845272E-01 1.1638196685656448E+00 -5.1719754234841919E-01 -Ar 3.9341474087017749E+00 -1.1516822001738987E+00 -3.0662688763800350E-01 -Ar 1.4455908175038696E+00 4.1262301758627968E+00 -4.7434313907940118E-01 -Ar 7.3821811477948271E+00 4.1270919924567533E+00 -7.2659402775337623E-01 - &END COORD + &CELL + A 9.6310875301855674E+00 0.0000000000000000E+00 0.0000000000000000E+00 + B 0.0000000000000000E+00 9.6310875301855674E+00 0.0000000000000000E+00 + C 0.0000000000000000E+00 0.0000000000000000E+00 9.6310875301855674E+00 + &END CELL + &COORD + Ar -2.9801516326320010E-01 -1.3601907871663195E+00 5.5171130487752702E+00 + Ar 3.4149510515239569E+00 1.0652576364029100E+00 5.5460851143546490E+00 + Ar -4.8038262016805466E-01 4.9219660245739698E+00 5.4531759530226092E+00 + Ar 4.3899163615664634E+00 6.3696825498493626E+00 4.7705625410379264E+00 + Ar -5.2621394328845272E-01 1.1638196685656448E+00 -5.1719754234841919E-01 + Ar 3.9341474087017749E+00 -1.1516822001738987E+00 -3.0662688763800350E-01 + Ar 1.4455908175038696E+00 4.1262301758627968E+00 -4.7434313907940118E-01 + Ar 7.3821811477948271E+00 4.1270919924567533E+00 -7.2659402775337623E-01 + &END COORD &END SUBSYS &END FORCE_EVAL + &GLOBAL - PROJECT REF - RUN_TYPE ENERGY IOLEVEL MEDIUM + PROJECT REF + RUN_TYPE ENERGY &END GLOBAL diff --git a/tests/Fist/regtest-15/metadyn1.inp b/tests/Fist/regtest-15/metadyn1.inp index 818816c4fe..458612424d 100644 --- a/tests/Fist/regtest-15/metadyn1.inp +++ b/tests/Fist/regtest-15/metadyn1.inp @@ -1,84 +1,15 @@ -&FORCE_EVAL - METHOD FIST - &MM - &FORCEFIELD - &BEND - ATOMS H O H - K 0. - THETA0 1.8 - &END BEND - &BOND - ATOMS O H - K 0. - R0 1.8 - &END BOND - &CHARGE - ATOM O - CHARGE -0.8476 - &END CHARGE - &CHARGE - ATOM H - CHARGE 0.4238 - &END CHARGE - &NONBONDED - &LENNARD-JONES - atoms O O - EPSILON 78.198 - SIGMA 3.166 - RCUT 11.4 - &END LENNARD-JONES - &LENNARD-JONES - atoms O H - EPSILON 0.0 - SIGMA 3.6705 - RCUT 11.4 - &END LENNARD-JONES - &LENNARD-JONES - atoms H H - EPSILON 0.0 - SIGMA 3.30523 - RCUT 11.4 - &END LENNARD-JONES - &END NONBONDED - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE ewald - ALPHA .44 - GMAX 21 - &END EWALD - &END POISSON - &END MM - &SUBSYS - &CELL - ABC 24.955 24.955 24.955 - &END CELL - &COORD - O 1.1274189403 0.0203885010 -0.0645225025 H2O - H 1.7150615769 0.6494419975 0.4443670104 H2O - H 1.2854004748 -0.9144223765 0.2535516481 H2O - O -2.1831607819 -0.0618324395 -0.0051722266 H2O - H -2.6230347760 0.3642527369 0.7853737928 H2O - H -1.4926282224 0.5585794002 -0.3769984099 H2O - &END COORD - &COLVAR - &DISTANCE - ATOMS 1 4 - &END DISTANCE - &END COLVAR - &END SUBSYS -&END FORCE_EVAL &GLOBAL + PRINT_LEVEL LOW PROJECT metadyn1 RUN_TYPE md - PRINT_LEVEL LOW &END GLOBAL + &MOTION &CONSTRAINT &G3X3 + ATOMS 1 2 3 DISTANCES 1.8897268 1.8897268 3.0859239 MOLECULE 1 - ATOMS 1 2 3 &END G3X3 &END CONSTRAINT &FREE_ENERGY @@ -105,7 +36,78 @@ &MD ENSEMBLE NVE STEPS 50 - TIMESTEP 2.5 TEMPERATURE 298 + TIMESTEP 2.5 &END MD &END MOTION + +&FORCE_EVAL + METHOD FIST + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS O O + EPSILON 78.198 + RCUT 11.4 + SIGMA 3.166 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS O H + EPSILON 0.0 + RCUT 11.4 + SIGMA 3.6705 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS H H + EPSILON 0.0 + RCUT 11.4 + SIGMA 3.30523 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON + &EWALD + ALPHA .44 + EWALD_TYPE ewald + GMAX 21 + &END EWALD + &END POISSON + &END MM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + &END CELL + &COLVAR + &DISTANCE + ATOMS 1 4 + &END DISTANCE + &END COLVAR + &COORD + O 1.1274189403 0.0203885010 -0.0645225025 H2O + H 1.7150615769 0.6494419975 0.4443670104 H2O + H 1.2854004748 -0.9144223765 0.2535516481 H2O + O -2.1831607819 -0.0618324395 -0.0051722266 H2O + H -2.6230347760 0.3642527369 0.7853737928 H2O + H -1.4926282224 0.5585794002 -0.3769984099 H2O + &END COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-15/metadyn2.inp b/tests/Fist/regtest-15/metadyn2.inp index 466232a53c..79751438bc 100644 --- a/tests/Fist/regtest-15/metadyn2.inp +++ b/tests/Fist/regtest-15/metadyn2.inp @@ -1,84 +1,15 @@ -&FORCE_EVAL - METHOD FIST - &MM - &FORCEFIELD - &BEND - ATOMS H O H - K 0. - THETA0 1.8 - &END BEND - &BOND - ATOMS O H - K 0. - R0 1.8 - &END BOND - &CHARGE - ATOM O - CHARGE -0.8476 - &END CHARGE - &CHARGE - ATOM H - CHARGE 0.4238 - &END CHARGE - &NONBONDED - &LENNARD-JONES - atoms O O - EPSILON 78.198 - SIGMA 3.166 - RCUT 11.4 - &END LENNARD-JONES - &LENNARD-JONES - atoms O H - EPSILON 0.0 - SIGMA 3.6705 - RCUT 11.4 - &END LENNARD-JONES - &LENNARD-JONES - atoms H H - EPSILON 0.0 - SIGMA 3.30523 - RCUT 11.4 - &END LENNARD-JONES - &END NONBONDED - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE ewald - ALPHA .44 - GMAX 21 - &END EWALD - &END POISSON - &END MM - &SUBSYS - &CELL - ABC 24.955 24.955 24.955 - &END CELL - &COORD - O 1.1274189403 0.0203885010 -0.0645225025 H2O - H 1.7150615769 0.6494419975 0.4443670104 H2O - H 1.2854004748 -0.9144223765 0.2535516481 H2O - O -2.1831607819 -0.0618324395 -0.0051722266 H2O - H -2.6230347760 0.3642527369 0.7853737928 H2O - H -1.4926282224 0.5585794002 -0.3769984099 H2O - &END COORD - &COLVAR - &DISTANCE - ATOMS 1 4 - &END DISTANCE - &END COLVAR - &END SUBSYS -&END FORCE_EVAL &GLOBAL + PRINT_LEVEL LOW PROJECT metadyn2 RUN_TYPE md - PRINT_LEVEL LOW &END GLOBAL + &MOTION &CONSTRAINT &G3X3 + ATOMS 1 2 3 DISTANCES 1.8897268 1.8897268 3.0859239 MOLECULE 1 - ATOMS 1 2 3 &END G3X3 &END CONSTRAINT &FREE_ENERGY @@ -105,7 +36,78 @@ &MD ENSEMBLE NVE STEPS 50 - TIMESTEP 2.5 TEMPERATURE 298 + TIMESTEP 2.5 &END MD &END MOTION + +&FORCE_EVAL + METHOD FIST + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS O O + EPSILON 78.198 + RCUT 11.4 + SIGMA 3.166 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS O H + EPSILON 0.0 + RCUT 11.4 + SIGMA 3.6705 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS H H + EPSILON 0.0 + RCUT 11.4 + SIGMA 3.30523 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON + &EWALD + ALPHA .44 + EWALD_TYPE ewald + GMAX 21 + &END EWALD + &END POISSON + &END MM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + &END CELL + &COLVAR + &DISTANCE + ATOMS 1 4 + &END DISTANCE + &END COLVAR + &COORD + O 1.1274189403 0.0203885010 -0.0645225025 H2O + H 1.7150615769 0.6494419975 0.4443670104 H2O + H 1.2854004748 -0.9144223765 0.2535516481 H2O + O -2.1831607819 -0.0618324395 -0.0051722266 H2O + H -2.6230347760 0.3642527369 0.7853737928 H2O + H -1.4926282224 0.5585794002 -0.3769984099 H2O + &END COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-15/metadyn3.inp b/tests/Fist/regtest-15/metadyn3.inp index 99c8555ad5..269444dc81 100644 --- a/tests/Fist/regtest-15/metadyn3.inp +++ b/tests/Fist/regtest-15/metadyn3.inp @@ -1,84 +1,15 @@ -&FORCE_EVAL - METHOD FIST - &MM - &FORCEFIELD - &BEND - ATOMS H O H - K 0. - THETA0 1.8 - &END BEND - &BOND - ATOMS O H - K 0. - R0 1.8 - &END BOND - &CHARGE - ATOM O - CHARGE -0.8476 - &END CHARGE - &CHARGE - ATOM H - CHARGE 0.4238 - &END CHARGE - &NONBONDED - &LENNARD-JONES - atoms O O - EPSILON 78.198 - SIGMA 3.166 - RCUT 11.4 - &END LENNARD-JONES - &LENNARD-JONES - atoms O H - EPSILON 0.0 - SIGMA 3.6705 - RCUT 11.4 - &END LENNARD-JONES - &LENNARD-JONES - atoms H H - EPSILON 0.0 - SIGMA 3.30523 - RCUT 11.4 - &END LENNARD-JONES - &END NONBONDED - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE ewald - ALPHA .44 - GMAX 21 - &END EWALD - &END POISSON - &END MM - &SUBSYS - &CELL - ABC 24.955 24.955 24.955 - &END CELL - &COORD - O 1.1274189403 0.0203885010 -0.0645225025 H2O - H 1.7150615769 0.6494419975 0.4443670104 H2O - H 1.2854004748 -0.9144223765 0.2535516481 H2O - O -2.1831607819 -0.0618324395 -0.0051722266 H2O - H -2.6230347760 0.3642527369 0.7853737928 H2O - H -1.4926282224 0.5585794002 -0.3769984099 H2O - &END COORD - &COLVAR - &DISTANCE - ATOMS 1 4 - &END DISTANCE - &END COLVAR - &END SUBSYS -&END FORCE_EVAL &GLOBAL + PRINT_LEVEL LOW PROJECT metadyn3 RUN_TYPE md - PRINT_LEVEL LOW &END GLOBAL + &MOTION &CONSTRAINT &G3X3 + ATOMS 1 2 3 DISTANCES 1.8897268 1.8897268 3.0859239 MOLECULE 1 - ATOMS 1 2 3 &END G3X3 &END CONSTRAINT &FREE_ENERGY @@ -105,7 +36,78 @@ &MD ENSEMBLE NVE STEPS 50 - TIMESTEP 2.5 TEMPERATURE 298 + TIMESTEP 2.5 &END MD &END MOTION + +&FORCE_EVAL + METHOD FIST + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS O O + EPSILON 78.198 + RCUT 11.4 + SIGMA 3.166 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS O H + EPSILON 0.0 + RCUT 11.4 + SIGMA 3.6705 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS H H + EPSILON 0.0 + RCUT 11.4 + SIGMA 3.30523 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON + &EWALD + ALPHA .44 + EWALD_TYPE ewald + GMAX 21 + &END EWALD + &END POISSON + &END MM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + &END CELL + &COLVAR + &DISTANCE + ATOMS 1 4 + &END DISTANCE + &END COLVAR + &COORD + O 1.1274189403 0.0203885010 -0.0645225025 H2O + H 1.7150615769 0.6494419975 0.4443670104 H2O + H 1.2854004748 -0.9144223765 0.2535516481 H2O + O -2.1831607819 -0.0618324395 -0.0051722266 H2O + H -2.6230347760 0.3642527369 0.7853737928 H2O + H -1.4926282224 0.5585794002 -0.3769984099 H2O + &END COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-15/metadyn4.inp b/tests/Fist/regtest-15/metadyn4.inp index 91c223b47f..018d617720 100644 --- a/tests/Fist/regtest-15/metadyn4.inp +++ b/tests/Fist/regtest-15/metadyn4.inp @@ -1,84 +1,15 @@ -&FORCE_EVAL - METHOD FIST - &MM - &FORCEFIELD - &BEND - ATOMS H O H - K 0. - THETA0 1.8 - &END BEND - &BOND - ATOMS O H - K 0. - R0 1.8 - &END BOND - &CHARGE - ATOM O - CHARGE -0.8476 - &END CHARGE - &CHARGE - ATOM H - CHARGE 0.4238 - &END CHARGE - &NONBONDED - &LENNARD-JONES - atoms O O - EPSILON 78.198 - SIGMA 3.166 - RCUT 11.4 - &END LENNARD-JONES - &LENNARD-JONES - atoms O H - EPSILON 0.0 - SIGMA 3.6705 - RCUT 11.4 - &END LENNARD-JONES - &LENNARD-JONES - atoms H H - EPSILON 0.0 - SIGMA 3.30523 - RCUT 11.4 - &END LENNARD-JONES - &END NONBONDED - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE ewald - ALPHA .44 - GMAX 21 - &END EWALD - &END POISSON - &END MM - &SUBSYS - &CELL - ABC 24.955 24.955 24.955 - &END CELL - &COORD - O 1.1274189403 0.0203885010 -0.0645225025 H2O - H 1.7150615769 0.6494419975 0.4443670104 H2O - H 1.2854004748 -0.9144223765 0.2535516481 H2O - O -2.1831607819 -0.0618324395 -0.0051722266 H2O - H -2.6230347760 0.3642527369 0.7853737928 H2O - H -1.4926282224 0.5585794002 -0.3769984099 H2O - &END COORD - &COLVAR - &DISTANCE - ATOMS 1 4 - &END DISTANCE - &END COLVAR - &END SUBSYS -&END FORCE_EVAL &GLOBAL + PRINT_LEVEL LOW PROJECT metadyn4 RUN_TYPE md - PRINT_LEVEL LOW &END GLOBAL + &MOTION &CONSTRAINT &G3X3 + ATOMS 1 2 3 DISTANCES 1.8897268 1.8897268 3.0859239 MOLECULE 1 - ATOMS 1 2 3 &END G3X3 &END CONSTRAINT &FREE_ENERGY @@ -105,7 +36,78 @@ &MD ENSEMBLE NVE STEPS 50 - TIMESTEP 2.5 TEMPERATURE 298 + TIMESTEP 2.5 &END MD &END MOTION + +&FORCE_EVAL + METHOD FIST + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS O O + EPSILON 78.198 + RCUT 11.4 + SIGMA 3.166 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS O H + EPSILON 0.0 + RCUT 11.4 + SIGMA 3.6705 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS H H + EPSILON 0.0 + RCUT 11.4 + SIGMA 3.30523 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON + &EWALD + ALPHA .44 + EWALD_TYPE ewald + GMAX 21 + &END EWALD + &END POISSON + &END MM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + &END CELL + &COLVAR + &DISTANCE + ATOMS 1 4 + &END DISTANCE + &END COLVAR + &COORD + O 1.1274189403 0.0203885010 -0.0645225025 H2O + H 1.7150615769 0.6494419975 0.4443670104 H2O + H 1.2854004748 -0.9144223765 0.2535516481 H2O + O -2.1831607819 -0.0618324395 -0.0051722266 H2O + H -2.6230347760 0.3642527369 0.7853737928 H2O + H -1.4926282224 0.5585794002 -0.3769984099 H2O + &END COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-15/metadyn5.inp b/tests/Fist/regtest-15/metadyn5.inp index 0c35d8ef25..d238364d8f 100644 --- a/tests/Fist/regtest-15/metadyn5.inp +++ b/tests/Fist/regtest-15/metadyn5.inp @@ -1,84 +1,15 @@ -&FORCE_EVAL - METHOD FIST - &MM - &FORCEFIELD - &BEND - ATOMS H O H - K 0. - THETA0 1.8 - &END BEND - &BOND - ATOMS O H - K 0. - R0 1.8 - &END BOND - &CHARGE - ATOM O - CHARGE -0.8476 - &END CHARGE - &CHARGE - ATOM H - CHARGE 0.4238 - &END CHARGE - &NONBONDED - &LENNARD-JONES - atoms O O - EPSILON 78.198 - SIGMA 3.166 - RCUT 11.4 - &END LENNARD-JONES - &LENNARD-JONES - atoms O H - EPSILON 0.0 - SIGMA 3.6705 - RCUT 11.4 - &END LENNARD-JONES - &LENNARD-JONES - atoms H H - EPSILON 0.0 - SIGMA 3.30523 - RCUT 11.4 - &END LENNARD-JONES - &END NONBONDED - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE ewald - ALPHA .44 - GMAX 21 - &END EWALD - &END POISSON - &END MM - &SUBSYS - &CELL - ABC 24.955 24.955 24.955 - &END CELL - &COORD - O 1.1274189403 0.0203885010 -0.0645225025 H2O - H 1.7150615769 0.6494419975 0.4443670104 H2O - H 1.2854004748 -0.9144223765 0.2535516481 H2O - O -2.1831607819 -0.0618324395 -0.0051722266 H2O - H -2.6230347760 0.3642527369 0.7853737928 H2O - H -1.4926282224 0.5585794002 -0.3769984099 H2O - &END COORD - &COLVAR - &DISTANCE - ATOMS 1 4 - &END DISTANCE - &END COLVAR - &END SUBSYS -&END FORCE_EVAL &GLOBAL + PRINT_LEVEL LOW PROJECT metadyn5 RUN_TYPE md - PRINT_LEVEL LOW &END GLOBAL + &MOTION &CONSTRAINT &G3X3 + ATOMS 1 2 3 DISTANCES 1.8897268 1.8897268 3.0859239 MOLECULE 1 - ATOMS 1 2 3 &END G3X3 &END CONSTRAINT &FREE_ENERGY @@ -105,7 +36,78 @@ &MD ENSEMBLE NVE STEPS 50 - TIMESTEP 2.5 TEMPERATURE 298 + TIMESTEP 2.5 &END MD &END MOTION + +&FORCE_EVAL + METHOD FIST + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS O O + EPSILON 78.198 + RCUT 11.4 + SIGMA 3.166 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS O H + EPSILON 0.0 + RCUT 11.4 + SIGMA 3.6705 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS H H + EPSILON 0.0 + RCUT 11.4 + SIGMA 3.30523 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON + &EWALD + ALPHA .44 + EWALD_TYPE ewald + GMAX 21 + &END EWALD + &END POISSON + &END MM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + &END CELL + &COLVAR + &DISTANCE + ATOMS 1 4 + &END DISTANCE + &END COLVAR + &COORD + O 1.1274189403 0.0203885010 -0.0645225025 H2O + H 1.7150615769 0.6494419975 0.4443670104 H2O + H 1.2854004748 -0.9144223765 0.2535516481 H2O + O -2.1831607819 -0.0618324395 -0.0051722266 H2O + H -2.6230347760 0.3642527369 0.7853737928 H2O + H -1.4926282224 0.5585794002 -0.3769984099 H2O + &END COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-15/metadyn6.inp b/tests/Fist/regtest-15/metadyn6.inp index 5565973d64..97593a88d1 100644 --- a/tests/Fist/regtest-15/metadyn6.inp +++ b/tests/Fist/regtest-15/metadyn6.inp @@ -1,3 +1,55 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT metadyn6 + RUN_TYPE md +&END GLOBAL + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &FREE_ENERGY + METHOD METADYN + &METADYN + DO_HILLS + NHILLS_START_VAL 2 + NT_HILLS -1 + OLD_HILL_NUMBER 2 + &METAVAR + COLVAR 1 + SCALE 1.0 + &END METAVAR + &PRINT + &COLVAR + COMMON_ITERATION_LEVELS 1 + &END COLVAR + &END PRINT + &SPAWNED_HILLS_HEIGHT + 0.005 + 0.005 + &END SPAWNED_HILLS_HEIGHT + &SPAWNED_HILLS_POS + 3.0 + 6.0 + &END SPAWNED_HILLS_POS + &SPAWNED_HILLS_SCALE + 1.0 + 1.0 + &END SPAWNED_HILLS_SCALE + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVE + STEPS 50 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM @@ -22,29 +74,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON @@ -53,68 +105,18 @@ &CELL ABC 24.955 24.955 24.955 &END CELL - &COORD - O 1.1274189403 0.0203885010 -0.0645225025 H2O - H 1.7150615769 0.6494419975 0.4443670104 H2O - H 1.2854004748 -0.9144223765 0.2535516481 H2O - O -2.1831607819 -0.0618324395 -0.0051722266 H2O - H -2.6230347760 0.3642527369 0.7853737928 H2O - H -1.4926282224 0.5585794002 -0.3769984099 H2O - &END COORD &COLVAR &DISTANCE ATOMS 1 4 &END DISTANCE &END COLVAR + &COORD + O 1.1274189403 0.0203885010 -0.0645225025 H2O + H 1.7150615769 0.6494419975 0.4443670104 H2O + H 1.2854004748 -0.9144223765 0.2535516481 H2O + O -2.1831607819 -0.0618324395 -0.0051722266 H2O + H -2.6230347760 0.3642527369 0.7853737928 H2O + H -1.4926282224 0.5585794002 -0.3769984099 H2O + &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT metadyn6 - RUN_TYPE md - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &FREE_ENERGY - METHOD METADYN - &METADYN - DO_HILLS - NT_HILLS -1 - OLD_HILL_NUMBER 2 - NHILLS_START_VAL 2 - &SPAWNED_HILLS_HEIGHT - 0.005 - 0.005 - &END SPAWNED_HILLS_HEIGHT - &SPAWNED_HILLS_POS - 3.0 - 6.0 - &END SPAWNED_HILLS_POS - &SPAWNED_HILLS_SCALE - 1.0 - 1.0 - &END SPAWNED_HILLS_SCALE - &METAVAR - COLVAR 1 - SCALE 1.0 - &END METAVAR - &PRINT - &COLVAR - COMMON_ITERATION_LEVELS 1 - &END COLVAR - &END PRINT - &END METADYN - &END FREE_ENERGY - &MD - ENSEMBLE NVE - STEPS 50 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-15/metadyn7.inp b/tests/Fist/regtest-15/metadyn7.inp index b9f1d30259..b403bdf05b 100644 --- a/tests/Fist/regtest-15/metadyn7.inp +++ b/tests/Fist/regtest-15/metadyn7.inp @@ -1,3 +1,63 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT metadyn7 + RUN_TYPE md +&END GLOBAL + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &FREE_ENERGY + METHOD METADYN + &METADYN + DO_HILLS + NHILLS_START_VAL 2 + NT_HILLS -1 + OLD_HILL_NUMBER 2 + &METAVAR + COLVAR 1 + SCALE 1.0 + &WALL + POSITION 5.0 + TYPE QUADRATIC + &QUADRATIC + DIRECTION WALL_PLUS + K 0.001 + &END QUADRATIC + &END WALL + &END METAVAR + &PRINT + &COLVAR + COMMON_ITERATION_LEVELS 1 + &END COLVAR + &END PRINT + &SPAWNED_HILLS_HEIGHT + 0.005 + 0.005 + &END SPAWNED_HILLS_HEIGHT + &SPAWNED_HILLS_POS + 3.0 + 6.0 + &END SPAWNED_HILLS_POS + &SPAWNED_HILLS_SCALE + 1.0 + 1.0 + &END SPAWNED_HILLS_SCALE + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVE + STEPS 50 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM @@ -22,29 +82,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON @@ -53,76 +113,18 @@ &CELL ABC 24.955 24.955 24.955 &END CELL - &COORD - O 1.1274189403 0.0203885010 -0.0645225025 H2O - H 1.7150615769 0.6494419975 0.4443670104 H2O - H 1.2854004748 -0.9144223765 0.2535516481 H2O - O -2.1831607819 -0.0618324395 -0.0051722266 H2O - H -2.6230347760 0.3642527369 0.7853737928 H2O - H -1.4926282224 0.5585794002 -0.3769984099 H2O - &END COORD &COLVAR &DISTANCE ATOMS 1 4 &END DISTANCE &END COLVAR + &COORD + O 1.1274189403 0.0203885010 -0.0645225025 H2O + H 1.7150615769 0.6494419975 0.4443670104 H2O + H 1.2854004748 -0.9144223765 0.2535516481 H2O + O -2.1831607819 -0.0618324395 -0.0051722266 H2O + H -2.6230347760 0.3642527369 0.7853737928 H2O + H -1.4926282224 0.5585794002 -0.3769984099 H2O + &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT metadyn7 - RUN_TYPE md - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &FREE_ENERGY - METHOD METADYN - &METADYN - DO_HILLS - NT_HILLS -1 - OLD_HILL_NUMBER 2 - NHILLS_START_VAL 2 - &SPAWNED_HILLS_HEIGHT - 0.005 - 0.005 - &END SPAWNED_HILLS_HEIGHT - &SPAWNED_HILLS_POS - 3.0 - 6.0 - &END SPAWNED_HILLS_POS - &SPAWNED_HILLS_SCALE - 1.0 - 1.0 - &END SPAWNED_HILLS_SCALE - &METAVAR - COLVAR 1 - SCALE 1.0 - &WALL - POSITION 5.0 - TYPE QUADRATIC - &QUADRATIC - DIRECTION WALL_PLUS - K 0.001 - &END QUADRATIC - &END WALL - &END METAVAR - &PRINT - &COLVAR - COMMON_ITERATION_LEVELS 1 - &END COLVAR - &END PRINT - &END METADYN - &END FREE_ENERGY - &MD - ENSEMBLE NVE - STEPS 50 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-15/metadyn8.inp b/tests/Fist/regtest-15/metadyn8.inp index 1d33536e2f..1c0d358e61 100644 --- a/tests/Fist/regtest-15/metadyn8.inp +++ b/tests/Fist/regtest-15/metadyn8.inp @@ -1,3 +1,56 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT metadyn8 + RUN_TYPE md +&END GLOBAL + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &FREE_ENERGY + METHOD METADYN + &METADYN + DO_HILLS + NHILLS_START_VAL 2 + NT_HILLS 50 + OLD_HILL_NUMBER 2 + WW 0.01 + &METAVAR + COLVAR 1 + SCALE 1.0 + &END METAVAR + &PRINT + &COLVAR + COMMON_ITERATION_LEVELS 1 + &END COLVAR + &END PRINT + &SPAWNED_HILLS_HEIGHT + 0.005 + 0.005 + &END SPAWNED_HILLS_HEIGHT + &SPAWNED_HILLS_POS + 3.0 + 6.0 + &END SPAWNED_HILLS_POS + &SPAWNED_HILLS_SCALE + 1.0 + 1.0 + &END SPAWNED_HILLS_SCALE + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVE + STEPS 50 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM @@ -22,29 +75,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON @@ -53,69 +106,18 @@ &CELL ABC 24.955 24.955 24.955 &END CELL - &COORD - O 1.1274189403 0.0203885010 -0.0645225025 H2O - H 1.7150615769 0.6494419975 0.4443670104 H2O - H 1.2854004748 -0.9144223765 0.2535516481 H2O - O -2.1831607819 -0.0618324395 -0.0051722266 H2O - H -2.6230347760 0.3642527369 0.7853737928 H2O - H -1.4926282224 0.5585794002 -0.3769984099 H2O - &END COORD &COLVAR &DISTANCE ATOMS 1 4 &END DISTANCE &END COLVAR + &COORD + O 1.1274189403 0.0203885010 -0.0645225025 H2O + H 1.7150615769 0.6494419975 0.4443670104 H2O + H 1.2854004748 -0.9144223765 0.2535516481 H2O + O -2.1831607819 -0.0618324395 -0.0051722266 H2O + H -2.6230347760 0.3642527369 0.7853737928 H2O + H -1.4926282224 0.5585794002 -0.3769984099 H2O + &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT metadyn8 - RUN_TYPE md - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &FREE_ENERGY - METHOD METADYN - &METADYN - DO_HILLS - NT_HILLS 50 - OLD_HILL_NUMBER 2 - WW 0.01 - NHILLS_START_VAL 2 - &SPAWNED_HILLS_HEIGHT - 0.005 - 0.005 - &END SPAWNED_HILLS_HEIGHT - &SPAWNED_HILLS_POS - 3.0 - 6.0 - &END SPAWNED_HILLS_POS - &SPAWNED_HILLS_SCALE - 1.0 - 1.0 - &END SPAWNED_HILLS_SCALE - &METAVAR - COLVAR 1 - SCALE 1.0 - &END METAVAR - &PRINT - &COLVAR - COMMON_ITERATION_LEVELS 1 - &END COLVAR - &END PRINT - &END METADYN - &END FREE_ENERGY - &MD - ENSEMBLE NVE - STEPS 50 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-15/mtd_test0.inp b/tests/Fist/regtest-15/mtd_test0.inp index 383a2081e4..86d82b19de 100644 --- a/tests/Fist/regtest-15/mtd_test0.inp +++ b/tests/Fist/regtest-15/mtd_test0.inp @@ -1,3 +1,60 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT mtd_test0 + RUN_TYPE md +&END GLOBAL + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &FREE_ENERGY + METHOD METADYN + &METADYN + DO_HILLS F + NT_HILLS 50 + WW 1.0e-3 + &METAVAR + COLVAR 1 + SCALE 0.4 + &WALL + POSITION 25.0 + TYPE QUADRATIC + &QUADRATIC + DIRECTION WALL_PLUS + K 0.01 + &END QUADRATIC + &END WALL + &END METAVAR + &PRINT + &COLVAR + COMMON_ITERATION_LEVELS 3 + &EACH + MD 1 + &END EACH + &END COLVAR + &HILLS + COMMON_ITERATION_LEVELS 3 + &EACH + MD 1 + &END EACH + &END HILLS + &END PRINT + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVE + STEPS 1000 + TEMPERATURE 298 + TEMP_TOL 50. + TIMESTEP 1.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM @@ -22,29 +79,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON @@ -53,73 +110,18 @@ &CELL ABC 24.955 24.955 24.955 &END CELL - &COORD - O 1.1274189403 0.0203885010 -0.0645225025 H2O - H 1.7150615769 0.6494419975 0.4443670104 H2O - H 1.2854004748 -0.9144223765 0.2535516481 H2O - O -2.1831607819 -0.0618324395 -0.0051722266 H2O - H -2.6230347760 0.3642527369 0.7853737928 H2O - H -1.4926282224 0.5585794002 -0.3769984099 H2O - &END COORD &COLVAR &DISTANCE ATOMS 1 4 &END DISTANCE &END COLVAR + &COORD + O 1.1274189403 0.0203885010 -0.0645225025 H2O + H 1.7150615769 0.6494419975 0.4443670104 H2O + H 1.2854004748 -0.9144223765 0.2535516481 H2O + O -2.1831607819 -0.0618324395 -0.0051722266 H2O + H -2.6230347760 0.3642527369 0.7853737928 H2O + H -1.4926282224 0.5585794002 -0.3769984099 H2O + &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT mtd_test0 - RUN_TYPE md - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &FREE_ENERGY - METHOD METADYN - &METADYN - DO_HILLS F - NT_HILLS 50 - WW 1.0e-3 - &METAVAR - COLVAR 1 - SCALE 0.4 - &WALL - POSITION 25.0 - TYPE QUADRATIC - &QUADRATIC - DIRECTION WALL_PLUS - K 0.01 - &END QUADRATIC - &END WALL - &END METAVAR - &PRINT - &COLVAR - COMMON_ITERATION_LEVELS 3 - &EACH - MD 1 - &END - &END - &HILLS - COMMON_ITERATION_LEVELS 3 - &EACH - MD 1 - &END - &END - &END - &END METADYN - &END FREE_ENERGY - &MD - ENSEMBLE NVE - STEPS 1000 - TIMESTEP 1.5 - TEMPERATURE 298 - TEMP_TOL 50. - &END MD -&END MOTION diff --git a/tests/Fist/regtest-15/mtd_test0_cuthill.inp b/tests/Fist/regtest-15/mtd_test0_cuthill.inp index 6c5fb6076b..231e85828f 100644 --- a/tests/Fist/regtest-15/mtd_test0_cuthill.inp +++ b/tests/Fist/regtest-15/mtd_test0_cuthill.inp @@ -1,3 +1,61 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT mtd_test0_cuthill + RUN_TYPE md +&END GLOBAL + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &FREE_ENERGY + METHOD METADYN + &METADYN + DO_HILLS T + HILL_TAIL_CUTOFF 2.0 + NT_HILLS 50 + WW 1.0e-4 + &METAVAR + COLVAR 1 + SCALE 0.4 + &WALL + POSITION 25.0 + TYPE QUADRATIC + &QUADRATIC + DIRECTION WALL_PLUS + K 0.01 + &END QUADRATIC + &END WALL + &END METAVAR + &PRINT + &COLVAR + COMMON_ITERATION_LEVELS 3 + &EACH + MD 1 + &END EACH + &END COLVAR + &HILLS + COMMON_ITERATION_LEVELS 3 + &EACH + MD 1 + &END EACH + &END HILLS + &END PRINT + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVE + STEPS 1000 + TEMPERATURE 298 + TEMP_TOL 50. + TIMESTEP 1.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM @@ -22,29 +80,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON @@ -53,74 +111,18 @@ &CELL ABC 24.955 24.955 24.955 &END CELL - &COORD - O 1.1274189403 0.0203885010 -0.0645225025 H2O - H 1.7150615769 0.6494419975 0.4443670104 H2O - H 1.2854004748 -0.9144223765 0.2535516481 H2O - O -2.1831607819 -0.0618324395 -0.0051722266 H2O - H -2.6230347760 0.3642527369 0.7853737928 H2O - H -1.4926282224 0.5585794002 -0.3769984099 H2O - &END COORD &COLVAR &DISTANCE ATOMS 1 4 &END DISTANCE &END COLVAR + &COORD + O 1.1274189403 0.0203885010 -0.0645225025 H2O + H 1.7150615769 0.6494419975 0.4443670104 H2O + H 1.2854004748 -0.9144223765 0.2535516481 H2O + O -2.1831607819 -0.0618324395 -0.0051722266 H2O + H -2.6230347760 0.3642527369 0.7853737928 H2O + H -1.4926282224 0.5585794002 -0.3769984099 H2O + &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT mtd_test0_cuthill - RUN_TYPE md - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &FREE_ENERGY - METHOD METADYN - &METADYN - DO_HILLS T - NT_HILLS 50 - WW 1.0e-4 - HILL_TAIL_CUTOFF 2.0 - &METAVAR - COLVAR 1 - SCALE 0.4 - &WALL - POSITION 25.0 - TYPE QUADRATIC - &QUADRATIC - DIRECTION WALL_PLUS - K 0.01 - &END QUADRATIC - &END WALL - &END METAVAR - &PRINT - &COLVAR - COMMON_ITERATION_LEVELS 3 - &EACH - MD 1 - &END - &END - &HILLS - COMMON_ITERATION_LEVELS 3 - &EACH - MD 1 - &END - &END - &END - &END METADYN - &END FREE_ENERGY - &MD - ENSEMBLE NVE - STEPS 1000 - TIMESTEP 1.5 - TEMPERATURE 298 - TEMP_TOL 50. - &END MD -&END MOTION diff --git a/tests/Fist/regtest-15/mtd_test0_cuthillslow.inp b/tests/Fist/regtest-15/mtd_test0_cuthillslow.inp index 5a3f41b092..bec6408dff 100644 --- a/tests/Fist/regtest-15/mtd_test0_cuthillslow.inp +++ b/tests/Fist/regtest-15/mtd_test0_cuthillslow.inp @@ -1,3 +1,62 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT mtd_test0_cuthillslow + RUN_TYPE md +&END GLOBAL + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &FREE_ENERGY + METHOD METADYN + &METADYN + DO_HILLS T + HILL_TAIL_CUTOFF 2.0 + NT_HILLS 50 + SLOW_GROWTH + WW 1.0e-4 + &METAVAR + COLVAR 1 + SCALE 0.4 + &WALL + POSITION 25.0 + TYPE QUADRATIC + &QUADRATIC + DIRECTION WALL_PLUS + K 0.01 + &END QUADRATIC + &END WALL + &END METAVAR + &PRINT + &COLVAR + COMMON_ITERATION_LEVELS 3 + &EACH + MD 1 + &END EACH + &END COLVAR + &HILLS + COMMON_ITERATION_LEVELS 3 + &EACH + MD 1 + &END EACH + &END HILLS + &END PRINT + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVE + STEPS 1000 + TEMPERATURE 298 + TEMP_TOL 50. + TIMESTEP 1.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM @@ -22,29 +81,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON @@ -53,75 +112,18 @@ &CELL ABC 24.955 24.955 24.955 &END CELL - &COORD - O 1.1274189403 0.0203885010 -0.0645225025 H2O - H 1.7150615769 0.6494419975 0.4443670104 H2O - H 1.2854004748 -0.9144223765 0.2535516481 H2O - O -2.1831607819 -0.0618324395 -0.0051722266 H2O - H -2.6230347760 0.3642527369 0.7853737928 H2O - H -1.4926282224 0.5585794002 -0.3769984099 H2O - &END COORD &COLVAR &DISTANCE ATOMS 1 4 &END DISTANCE &END COLVAR + &COORD + O 1.1274189403 0.0203885010 -0.0645225025 H2O + H 1.7150615769 0.6494419975 0.4443670104 H2O + H 1.2854004748 -0.9144223765 0.2535516481 H2O + O -2.1831607819 -0.0618324395 -0.0051722266 H2O + H -2.6230347760 0.3642527369 0.7853737928 H2O + H -1.4926282224 0.5585794002 -0.3769984099 H2O + &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT mtd_test0_cuthillslow - RUN_TYPE md - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &FREE_ENERGY - METHOD METADYN - &METADYN - DO_HILLS T - NT_HILLS 50 - WW 1.0e-4 - SLOW_GROWTH - HILL_TAIL_CUTOFF 2.0 - &METAVAR - COLVAR 1 - SCALE 0.4 - &WALL - POSITION 25.0 - TYPE QUADRATIC - &QUADRATIC - DIRECTION WALL_PLUS - K 0.01 - &END QUADRATIC - &END WALL - &END METAVAR - &PRINT - &COLVAR - COMMON_ITERATION_LEVELS 3 - &EACH - MD 1 - &END - &END - &HILLS - COMMON_ITERATION_LEVELS 3 - &EACH - MD 1 - &END - &END - &END - &END METADYN - &END FREE_ENERGY - &MD - ENSEMBLE NVE - STEPS 1000 - TIMESTEP 1.5 - TEMPERATURE 298 - TEMP_TOL 50. - &END MD -&END MOTION diff --git a/tests/Fist/regtest-15/mtd_test0_hill.inp b/tests/Fist/regtest-15/mtd_test0_hill.inp index 6d33eb97f4..64529e2a11 100644 --- a/tests/Fist/regtest-15/mtd_test0_hill.inp +++ b/tests/Fist/regtest-15/mtd_test0_hill.inp @@ -1,3 +1,60 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT mtd_test0_hill + RUN_TYPE md +&END GLOBAL + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &FREE_ENERGY + METHOD METADYN + &METADYN + DO_HILLS T + NT_HILLS 50 + WW 1.0e-4 + &METAVAR + COLVAR 1 + SCALE 0.4 + &WALL + POSITION 25.0 + TYPE QUADRATIC + &QUADRATIC + DIRECTION WALL_PLUS + K 0.01 + &END QUADRATIC + &END WALL + &END METAVAR + &PRINT + &COLVAR + COMMON_ITERATION_LEVELS 3 + &EACH + MD 1 + &END EACH + &END COLVAR + &HILLS + COMMON_ITERATION_LEVELS 3 + &EACH + MD 1 + &END EACH + &END HILLS + &END PRINT + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVE + STEPS 1000 + TEMPERATURE 298 + TEMP_TOL 50. + TIMESTEP 1.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM @@ -22,29 +79,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON @@ -53,73 +110,18 @@ &CELL ABC 24.955 24.955 24.955 &END CELL - &COORD - O 1.1274189403 0.0203885010 -0.0645225025 H2O - H 1.7150615769 0.6494419975 0.4443670104 H2O - H 1.2854004748 -0.9144223765 0.2535516481 H2O - O -2.1831607819 -0.0618324395 -0.0051722266 H2O - H -2.6230347760 0.3642527369 0.7853737928 H2O - H -1.4926282224 0.5585794002 -0.3769984099 H2O - &END COORD &COLVAR &DISTANCE ATOMS 1 4 &END DISTANCE &END COLVAR + &COORD + O 1.1274189403 0.0203885010 -0.0645225025 H2O + H 1.7150615769 0.6494419975 0.4443670104 H2O + H 1.2854004748 -0.9144223765 0.2535516481 H2O + O -2.1831607819 -0.0618324395 -0.0051722266 H2O + H -2.6230347760 0.3642527369 0.7853737928 H2O + H -1.4926282224 0.5585794002 -0.3769984099 H2O + &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT mtd_test0_hill - RUN_TYPE md - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &FREE_ENERGY - METHOD METADYN - &METADYN - DO_HILLS T - NT_HILLS 50 - WW 1.0e-4 - &METAVAR - COLVAR 1 - SCALE 0.4 - &WALL - POSITION 25.0 - TYPE QUADRATIC - &QUADRATIC - DIRECTION WALL_PLUS - K 0.01 - &END QUADRATIC - &END WALL - &END METAVAR - &PRINT - &COLVAR - COMMON_ITERATION_LEVELS 3 - &EACH - MD 1 - &END - &END - &HILLS - COMMON_ITERATION_LEVELS 3 - &EACH - MD 1 - &END - &END - &END - &END METADYN - &END FREE_ENERGY - &MD - ENSEMBLE NVE - STEPS 1000 - TIMESTEP 1.5 - TEMPERATURE 298 - TEMP_TOL 50. - &END MD -&END MOTION diff --git a/tests/Fist/regtest-15/mtd_test0_hillslow.inp b/tests/Fist/regtest-15/mtd_test0_hillslow.inp index 59463a8889..d78c7e30bc 100644 --- a/tests/Fist/regtest-15/mtd_test0_hillslow.inp +++ b/tests/Fist/regtest-15/mtd_test0_hillslow.inp @@ -1,3 +1,61 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT mtd_test0_hillslow + RUN_TYPE md +&END GLOBAL + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &FREE_ENERGY + METHOD METADYN + &METADYN + DO_HILLS T + NT_HILLS 50 + SLOW_GROWTH + WW 1.0e-4 + &METAVAR + COLVAR 1 + SCALE 0.4 + &WALL + POSITION 25.0 + TYPE QUADRATIC + &QUADRATIC + DIRECTION WALL_PLUS + K 0.01 + &END QUADRATIC + &END WALL + &END METAVAR + &PRINT + &COLVAR + COMMON_ITERATION_LEVELS 3 + &EACH + MD 1 + &END EACH + &END COLVAR + &HILLS + COMMON_ITERATION_LEVELS 3 + &EACH + MD 1 + &END EACH + &END HILLS + &END PRINT + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVE + STEPS 1000 + TEMPERATURE 298 + TEMP_TOL 50. + TIMESTEP 1.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM @@ -22,29 +80,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON @@ -53,74 +111,18 @@ &CELL ABC 24.955 24.955 24.955 &END CELL - &COORD - O 1.1274189403 0.0203885010 -0.0645225025 H2O - H 1.7150615769 0.6494419975 0.4443670104 H2O - H 1.2854004748 -0.9144223765 0.2535516481 H2O - O -2.1831607819 -0.0618324395 -0.0051722266 H2O - H -2.6230347760 0.3642527369 0.7853737928 H2O - H -1.4926282224 0.5585794002 -0.3769984099 H2O - &END COORD &COLVAR &DISTANCE ATOMS 1 4 &END DISTANCE &END COLVAR + &COORD + O 1.1274189403 0.0203885010 -0.0645225025 H2O + H 1.7150615769 0.6494419975 0.4443670104 H2O + H 1.2854004748 -0.9144223765 0.2535516481 H2O + O -2.1831607819 -0.0618324395 -0.0051722266 H2O + H -2.6230347760 0.3642527369 0.7853737928 H2O + H -1.4926282224 0.5585794002 -0.3769984099 H2O + &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT mtd_test0_hillslow - RUN_TYPE md - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &FREE_ENERGY - METHOD METADYN - &METADYN - DO_HILLS T - NT_HILLS 50 - WW 1.0e-4 - SLOW_GROWTH - &METAVAR - COLVAR 1 - SCALE 0.4 - &WALL - POSITION 25.0 - TYPE QUADRATIC - &QUADRATIC - DIRECTION WALL_PLUS - K 0.01 - &END QUADRATIC - &END WALL - &END METAVAR - &PRINT - &COLVAR - COMMON_ITERATION_LEVELS 3 - &EACH - MD 1 - &END - &END - &HILLS - COMMON_ITERATION_LEVELS 3 - &EACH - MD 1 - &END - &END - &END - &END METADYN - &END FREE_ENERGY - &MD - ENSEMBLE NVE - STEPS 1000 - TIMESTEP 1.5 - TEMPERATURE 298 - TEMP_TOL 50. - &END MD -&END MOTION diff --git a/tests/Fist/regtest-16/test_gal19.inp b/tests/Fist/regtest-16/test_gal19.inp index 22fb18d30f..3df302b4e4 100644 --- a/tests/Fist/regtest-16/test_gal19.inp +++ b/tests/Fist/regtest-16/test_gal19.inp @@ -4,149 +4,148 @@ &END GLOBAL &MOTION - &PRINT - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &END PRINT &CONSTRAINT &FIXED_ATOMS - LIST 1..192 !Pt atoms + LIST 1..192 !Pt atoms &END FIXED_ATOMS &G3X3 - DISTANCES 1.808845716 1.808845716 2.860856174 - MOLNAME WAT !To be specified in the coord.inc file ATOMS 1 2 3 + DISTANCES 1.808845716 1.808845716 2.860856174 + MOLNAME WAT !To be specified in the coord.inc file &END G3X3 &END CONSTRAINT &MD ENSEMBLE NVT STEPS 10 + TEMPERATURE 298 TIMESTEP 2 &THERMOSTAT &END THERMOSTAT - TEMPERATURE 298 &END MD + &PRINT + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &END PRINT &END MOTION &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 1 2 3 + FORCE_EVAL_ORDER 1 2 3 &END MULTIPLE_FORCE_EVALS &FORCE_EVAL METHOD MIXED &MIXED GROUP_PARTITION 1 1 - # MIXING_TYPE LINEAR_COMBINATION - MIXING_TYPE GENMIX - &GENERIC - # X: Energy force_eval 2 - # Y: Energy force_eval 3 - MIXING_FUNCTION X+Y - VARIABLES X Y - &END - &END + # MIXING_TYPE LINEAR_COMBINATION + MIXING_TYPE GENMIX + &GENERIC + # X: Energy force_eval 2 + # Y: Energy force_eval 3 + MIXING_FUNCTION X+Y + VARIABLES X Y + &END GENERIC + &END MIXED &SUBSYS &CELL - ABC 16.8721334845359721 19.4822616182002832 75 + ABC 16.8721334845359721 19.4822616182002832 75 ALPHA_BETA_GAMMA 90 90 90 - PERIODIC XYZ + PERIODIC XYZ &END CELL &COORD - @INCLUDE "coord-gal19.inc" +@INCLUDE "coord-gal19.inc" &END COORD &TOPOLOGY - &GENERATE - BONDPARM_FACTOR 0.95 - &END GENERATE + &GENERATE + BONDPARM_FACTOR 0.95 + &END GENERATE &END TOPOLOGY &END SUBSYS &END FORCE_EVAL &FORCE_EVAL - METHOD FIST - &MM + METHOD FIST + &MM &FORCEFIELD - MULTIPLE_POTENTIAL .TRUE. - IGNORE_MISSING_CRITICAL_PARAMS T - &SPLINE - EMAX_SPLINE 10 - &END SPLINE - &CHARGE - ATOM O - CHARGE -0.830 - &END CHARGE - &CHARGE - ATOM Pt - CHARGE 0.0 - &END CHARGE - &CHARGE - ATOM H - CHARGE 0.415 - &END CHARGE - &NONBONDED + IGNORE_MISSING_CRITICAL_PARAMS T + MULTIPLE_POTENTIAL .TRUE. + &CHARGE + ATOM O + CHARGE -0.830 + &END CHARGE + &CHARGE + ATOM Pt + CHARGE 0.0 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.415 + &END CHARGE + &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON [kcalmol] 0.102 - SIGMA [angstrom] 3.188 RCUT 10 + SIGMA [angstrom] 3.188 &END LENNARD-JONES - &END NONBONDED + &END NONBONDED + &SPLINE + EMAX_SPLINE 10 + &END SPLINE &END FORCEFIELD &POISSON &EWALD EWALD_TYPE spme - GMAX 17 20 75 !About box dimensions + GMAX 17 20 75 !About box dimensions &END EWALD &END POISSON &END MM &END FORCE_EVAL - &FORCE_EVAL - METHOD FIST - &MM + METHOD FIST + &MM &FORCEFIELD - &SPLINE - EMAX_SPLINE 10 - &END SPLINE - IGNORE_MISSING_CRITICAL_PARAMS T - &NONBONDED - &GAL19 - ATOMS Pt O - METALS Pt Cu - RCUT 8 - epsilon 17.3927912218 - bxy .8941304 - bz .1295121 - r 2.4120767 4.0 - a1 35.2466895952 - a2 12.8710527902 - a3 -5.5830632106 - a4 3.13229216299 - A 26445.8258883 - B 3.7168091 - C 917.455856665695 - Fit_express FALSE - &GCN - @INCLUDE "gcn.inc" - &END GCN - &END GAL19 - &WILLIAMS - ATOMS Pt H - RCUT 8 - B 1/.347004 - A [kcalmol] 3010.3280558906 - C 0.0 - &END WILLIAMS - &END NONBONDED + IGNORE_MISSING_CRITICAL_PARAMS T + &NONBONDED + &GAL19 + A 26445.8258883 + A1 35.2466895952 + A2 12.8710527902 + A3 -5.5830632106 + A4 3.13229216299 + ATOMS Pt O + B 3.7168091 + BXY .8941304 + BZ .1295121 + C 917.455856665695 + EPSILON 17.3927912218 + FIT_EXPRESS FALSE + METALS Pt Cu + R 2.4120767 4.0 + RCUT 8 + &GCN +@INCLUDE "gcn.inc" + &END GCN + &END GAL19 + &WILLIAMS + A [kcalmol] 3010.3280558906 + ATOMS Pt H + B 1/.347004 + C 0.0 + RCUT 8 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_SPLINE 10 + &END SPLINE &END FORCEFIELD &POISSON &EWALD EWALD_TYPE spme - GMAX 17 20 75 !About box size + GMAX 17 20 75 !About box size &END EWALD &END POISSON &END MM diff --git a/tests/Fist/regtest-16/test_gal21.inp b/tests/Fist/regtest-16/test_gal21.inp index 163514c5e1..d7a3b83dcf 100644 --- a/tests/Fist/regtest-16/test_gal21.inp +++ b/tests/Fist/regtest-16/test_gal21.inp @@ -4,144 +4,143 @@ &END GLOBAL &MOTION - &PRINT - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &END PRINT &CONSTRAINT &FIXED_ATOMS - LIST 1..192 !Pt atoms + LIST 1..192 !Pt atoms &END FIXED_ATOMS &G3X3 - DISTANCES 1.808845716 1.808845716 2.860856174 - MOLNAME WAT !To be specified in the coord.inc file ATOMS 1 2 3 + DISTANCES 1.808845716 1.808845716 2.860856174 + MOLNAME WAT !To be specified in the coord.inc file &END G3X3 &END CONSTRAINT &MD ENSEMBLE NVT STEPS 10 + TEMPERATURE 298 TIMESTEP 2 &THERMOSTAT &END THERMOSTAT - TEMPERATURE 298 &END MD + &PRINT + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &END PRINT &END MOTION &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 1 2 3 + FORCE_EVAL_ORDER 1 2 3 &END MULTIPLE_FORCE_EVALS &FORCE_EVAL METHOD MIXED &MIXED GROUP_PARTITION 1 1 - # MIXING_TYPE LINEAR_COMBINATION - MIXING_TYPE GENMIX - &GENERIC - # X: Energy force_eval 2 - # Y: Energy force_eval 3 - MIXING_FUNCTION X+Y - VARIABLES X Y - &END - &END + # MIXING_TYPE LINEAR_COMBINATION + MIXING_TYPE GENMIX + &GENERIC + # X: Energy force_eval 2 + # Y: Energy force_eval 3 + MIXING_FUNCTION X+Y + VARIABLES X Y + &END GENERIC + &END MIXED &SUBSYS &CELL - ABC 16.8721334845359721 19.4822616182002832 75 + ABC 16.8721334845359721 19.4822616182002832 75 ALPHA_BETA_GAMMA 90 90 90 - PERIODIC XYZ + PERIODIC XYZ &END CELL &COORD - @INCLUDE "coord-gal21.inc" +@INCLUDE "coord-gal21.inc" &END COORD &TOPOLOGY - &GENERATE - BONDPARM_FACTOR 0.95 - &END GENERATE + &GENERATE + BONDPARM_FACTOR 0.95 + &END GENERATE &END TOPOLOGY &END SUBSYS &END FORCE_EVAL &FORCE_EVAL - METHOD FIST - &MM + METHOD FIST + &MM &FORCEFIELD - MULTIPLE_POTENTIAL .TRUE. - IGNORE_MISSING_CRITICAL_PARAMS T - &SPLINE - EMAX_SPLINE 10 - &END SPLINE - &CHARGE - ATOM O - CHARGE -0.830 - &END CHARGE - &CHARGE - ATOM Pt - CHARGE 0.0 - &END CHARGE - &CHARGE - ATOM H - CHARGE 0.415 - &END CHARGE - &NONBONDED + IGNORE_MISSING_CRITICAL_PARAMS T + MULTIPLE_POTENTIAL .TRUE. + &CHARGE + ATOM O + CHARGE -0.830 + &END CHARGE + &CHARGE + ATOM Pt + CHARGE 0.0 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.415 + &END CHARGE + &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON [kcalmol] 0.102 - SIGMA [angstrom] 3.188 RCUT 10 + SIGMA [angstrom] 3.188 &END LENNARD-JONES - &END NONBONDED + &END NONBONDED + &SPLINE + EMAX_SPLINE 10 + &END SPLINE &END FORCEFIELD &POISSON &EWALD EWALD_TYPE spme - GMAX 17 20 75 !About box dimensions + GMAX 17 20 75 !About box dimensions &END EWALD &END POISSON &END MM &END FORCE_EVAL - &FORCE_EVAL - METHOD FIST - &MM + METHOD FIST + &MM &FORCEFIELD - &SPLINE - EMAX_SPLINE 10 - &END SPLINE - IGNORE_MISSING_CRITICAL_PARAMS T - &NONBONDED - &GAL21 - ATOMS O Pt - METALS Pt Cu - RCUT 10 - epsilon -0.9358113879523 9.09851523151946 -5.424038077984534 - bxy .6451191 .0010102 - bz .1214708 .0003720 - r 1.9000000 4.0 - a1 -45.03531580496108 2.2912089535351723 0.9952972316569941 - a2 35.580119531527174 -9.91621141032723 0.7804880180017064 - a3 -106.48217251468913 29.06440141041192 -1.8553892798403497 - a4 -14.13835574840837 -1.9537083062459715e-10 0.19129810724417187 - A -48399.51277185474 18486.892036112804 - B 3.4989779 .0988938 - C 917.455856665695 - AH 35728.40150389513 -3751.73899676257 - BH 4.5412501 -.1265630 - Fit_express FALSE - &GCN - @INCLUDE "gcn.inc" - &END GCN - &END GAL21 - &END NONBONDED + IGNORE_MISSING_CRITICAL_PARAMS T + &NONBONDED + &GAL21 + A -48399.51277185474 18486.892036112804 + A1 -45.03531580496108 2.2912089535351723 0.9952972316569941 + A2 35.580119531527174 -9.91621141032723 0.7804880180017064 + A3 -106.48217251468913 29.06440141041192 -1.8553892798403497 + A4 -14.13835574840837 -1.9537083062459715e-10 0.19129810724417187 + AH 35728.40150389513 -3751.73899676257 + ATOMS O Pt + B 3.4989779 .0988938 + BH 4.5412501 -.1265630 + BXY .6451191 .0010102 + BZ .1214708 .0003720 + C 917.455856665695 + EPSILON -0.9358113879523 9.09851523151946 -5.424038077984534 + FIT_EXPRESS FALSE + METALS Pt Cu + R 1.9000000 4.0 + RCUT 10 + &GCN +@INCLUDE "gcn.inc" + &END GCN + &END GAL21 + &END NONBONDED + &SPLINE + EMAX_SPLINE 10 + &END SPLINE &END FORCEFIELD &POISSON &EWALD EWALD_TYPE spme - GMAX 17 20 75 !About box size + GMAX 17 20 75 !About box size &END EWALD &END POISSON &END MM diff --git a/tests/Fist/regtest-16/test_npt_ia.inp b/tests/Fist/regtest-16/test_npt_ia.inp index 6eb7085a9a..d784308f0c 100644 --- a/tests/Fist/regtest-16/test_npt_ia.inp +++ b/tests/Fist/regtest-16/test_npt_ia.inp @@ -1,109 +1,108 @@ &GLOBAL PROJECT md_npt_ia RUN_TYPE md - &PRINT DEBUG - &END + &PRINT DEBUG + &END PRINT &END GLOBAL &MOTION - &PRINT - &STRUCTURE_DATA Low - POSITION 1 - &END - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &END PRINT &CONSTRAINT &FIXED_ATOMS - Molname u + MOLNAME u &END FIXED_ATOMS &G3X3 - DISTANCES 1.808845716 1.808845716 2.860856174 - MOLNAME WAT !To be specified in the coord.inc file ATOMS 1 2 3 + DISTANCES 1.808845716 1.808845716 2.860856174 + MOLNAME WAT !To be specified in the coord.inc file &END G3X3 &END CONSTRAINT &MD ENSEMBLE NPT_IA - STEPS 3 + STEPS 3 + TEMPERATURE 298 TIMESTEP 1 - &THERMOSTAT - TYPE CSVR - REGION GLOBAL - &CSVR - TIMECON 9.9999999999999986E+01 - &END CSVR - &END THERMOSTAT &BAROSTAT PRESSURE 1 &END BAROSTAT - TEMPERATURE 298 + &THERMOSTAT + REGION GLOBAL + TYPE CSVR + &CSVR + TIMECON 9.9999999999999986E+01 + &END CSVR + &END THERMOSTAT &END MD + &PRINT + &STRUCTURE_DATA Low + POSITION 1 + &END STRUCTURE_DATA + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &END PRINT &END MOTION &FORCE_EVAL - METHOD FIST - STRESS_TENSOR Analytical - &MM + METHOD FIST + STRESS_TENSOR Analytical + &MM &FORCEFIELD - MULTIPLE_POTENTIAL .TRUE. - &SPLINE - EMAX_SPLINE 10 - &END SPLINE - IGNORE_MISSING_CRITICAL_PARAMS T - &CHARGE - ATOM H - CHARGE 0.5190 - &END CHARGE - &CHARGE - ATOM O - CHARGE -1.038 - &END CHARGE - &NONBONDED + IGNORE_MISSING_CRITICAL_PARAMS T + MULTIPLE_POTENTIAL .TRUE. + &CHARGE + ATOM H + CHARGE 0.5190 + &END CHARGE + &CHARGE + ATOM O + CHARGE -1.038 + &END CHARGE + &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON [kcalmol] 0.1825 - SIGMA [nm] 3.234E-01 RCUT 10 - &END LENNARD-JONES - &LENNARD-JONES - atoms Au O - EPSILON [kcalmol] 0.1825 SIGMA [nm] 3.234E-01 - RCUT 10 &END LENNARD-JONES &LENNARD-JONES - atoms Au H + ATOMS Au O EPSILON [kcalmol] 0.1825 - SIGMA [nm] 3.234E-01 RCUT 10 + SIGMA [nm] 3.234E-01 &END LENNARD-JONES - &END NONBONDED + &LENNARD-JONES + ATOMS Au H + EPSILON [kcalmol] 0.1825 + RCUT 10 + SIGMA [nm] 3.234E-01 + &END LENNARD-JONES + &END NONBONDED + &SPLINE + EMAX_SPLINE 10 + &END SPLINE &END FORCEFIELD &POISSON &EWALD EWALD_TYPE spme - GMAX 36 36 36 !About box size + GMAX 36 36 36 !About box size &END EWALD &END POISSON &END MM &SUBSYS &CELL - ABC 32.419 32.862 31.318 !Change - ALPHA_BETA_GAMMA 90 90 90 !Change - PERIODIC XYZ + ABC 32.419 32.862 31.318 !Change + ALPHA_BETA_GAMMA 90 90 90 !Change + PERIODIC XYZ &END CELL &COORD - @INCLUDE "coord-npt_ia.inc" +@INCLUDE "coord-npt_ia.inc" &END COORD &TOPOLOGY - &GENERATE - BONDPARM_FACTOR 0.1 - &END GENERATE + &GENERATE + BONDPARM_FACTOR 0.1 + &END GENERATE &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/Fist/regtest-2/H2O-32_NPT.inp b/tests/Fist/regtest-2/H2O-32_NPT.inp index 796daf23c2..d2549a12d0 100644 --- a/tests/Fist/regtest-2/H2O-32_NPT.inp +++ b/tests/Fist/regtest-2/H2O-32_NPT.inp @@ -1,5 +1,46 @@ +&GLOBAL + PROJECT H2O-32_NPT + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NPT_I + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &BAROSTAT + PRESSURE 0. + TIMECON 1000 + &END BAROSTAT + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 3 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &PRINT + &ENERGY + &END ENERGY + &TEMPERATURE + &END TEMPERATURE + &END PRINT + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD Fist + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD &BEND @@ -22,29 +63,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD @@ -55,141 +96,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PROJECT H2O-32_NPT - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &MD - ENSEMBLE NPT_I - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &BAROSTAT - PRESSURE 0. - TIMECON 1000 - &END BAROSTAT - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &PRINT - &ENERGY - &END - &TEMPERATURE - &END - &END - &END - &END MD -&END MOTION diff --git a/tests/Fist/regtest-2/H2O-32_NPT_res_1.inp b/tests/Fist/regtest-2/H2O-32_NPT_res_1.inp index 5ffb6937c9..f81d53b945 100644 --- a/tests/Fist/regtest-2/H2O-32_NPT_res_1.inp +++ b/tests/Fist/regtest-2/H2O-32_NPT_res_1.inp @@ -1,6 +1,47 @@ +&GLOBAL + PROJECT H2O-NPT + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NPT_I + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &BAROSTAT + PRESSURE 0. + TIMECON 1000 + &END BAROSTAT + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 3 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION &FORCE_EVAL METHOD Fist + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD &BEND @@ -23,29 +64,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD @@ -56,142 +97,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PROJECT H2O-NPT - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &MD - ENSEMBLE NPT_I - STEPS 2 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &BAROSTAT - PRESSURE 0. - TIMECON 1000 - &END BAROSTAT - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &END MD - &PRINT - &RESTART - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-2/H2O-32_NPT_res_2.inp b/tests/Fist/regtest-2/H2O-32_NPT_res_2.inp index 1ba6980362..9919f0f692 100644 --- a/tests/Fist/regtest-2/H2O-32_NPT_res_2.inp +++ b/tests/Fist/regtest-2/H2O-32_NPT_res_2.inp @@ -1,7 +1,60 @@ -#CPQA DEPENDS H2O-32_NPT_res_1.inp +&GLOBAL + IOLEVEL HIGH + PROJECT H2O-NPT + RUN_TYPE MD +&END GLOBAL +&EXT_RESTART + EXTERNAL_FILE H2O-NPT-1.restart + RESTART_BAROSTAT .FALSE. + RESTART_BAROSTAT_THERMOSTAT .FALSE. + RESTART_CELL + RESTART_POS + RESTART_RANDOMG .FALSE. + RESTART_THERMOSTAT .FALSE. + RESTART_VEL FALSE +&END EXT_RESTART + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NPT_I + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &BAROSTAT + PRESSURE 0. + TIMECON 1000 + &END BAROSTAT + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 3 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION + +#CPQA DEPENDS H2O-32_NPT_res_1.inp &FORCE_EVAL METHOD Fist + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD &BEND @@ -24,29 +77,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD @@ -57,154 +110,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PROJECT H2O-NPT - RUN_TYPE MD - IOLEVEL HIGH -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &MD - ENSEMBLE NPT_I - STEPS 2 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &BAROSTAT - PRESSURE 0. - TIMECON 1000 - &END BAROSTAT - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &END MD - &PRINT - &RESTART - &EACH - MD 1 - &END - &END - &END -&END MOTION -&EXT_RESTART - EXTERNAL_FILE H2O-NPT-1.restart - RESTART_BAROSTAT .FALSE. - RESTART_BAROSTAT_THERMOSTAT .FALSE. - RESTART_CELL - RESTART_THERMOSTAT .FALSE. - RESTART_POS - RESTART_RANDOMG .FALSE. - RESTART_VEL FALSE -&END - diff --git a/tests/Fist/regtest-2/H2O-32_NPT_res_3.inp b/tests/Fist/regtest-2/H2O-32_NPT_res_3.inp index 3f8214cbbf..99a8bf0ee2 100644 --- a/tests/Fist/regtest-2/H2O-32_NPT_res_3.inp +++ b/tests/Fist/regtest-2/H2O-32_NPT_res_3.inp @@ -1,7 +1,59 @@ -#CPQA DEPENDS H2O-32_NPT_res_2.inp +&GLOBAL + PROJECT H2O-NPT + RUN_TYPE MD +&END GLOBAL +&EXT_RESTART + EXTERNAL_FILE H2O-NPT-1.restart + RESTART_BAROSTAT .FALSE. + RESTART_BAROSTAT_THERMOSTAT .FALSE. + RESTART_CELL + RESTART_POS + RESTART_RANDOMG .FALSE. + RESTART_THERMOSTAT .FALSE. + RESTART_VEL +&END EXT_RESTART + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NPT_I + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &BAROSTAT + PRESSURE 0. + TIMECON 1000 + &END BAROSTAT + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 3 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION + +#CPQA DEPENDS H2O-32_NPT_res_2.inp &FORCE_EVAL METHOD Fist + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD &BEND @@ -24,29 +76,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD @@ -57,153 +109,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PROJECT H2O-NPT - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &MD - ENSEMBLE NPT_I - STEPS 2 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &BAROSTAT - PRESSURE 0. - TIMECON 1000 - &END BAROSTAT - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &END MD - &PRINT - &RESTART - &EACH - MD 1 - &END - &END - &END -&END MOTION -&EXT_RESTART - EXTERNAL_FILE H2O-NPT-1.restart - RESTART_BAROSTAT .FALSE. - RESTART_BAROSTAT_THERMOSTAT .FALSE. - RESTART_CELL - RESTART_THERMOSTAT .FALSE. - RESTART_POS - RESTART_RANDOMG .FALSE. - RESTART_VEL -&END - diff --git a/tests/Fist/regtest-2/H2O-32_NPT_res_4.inp b/tests/Fist/regtest-2/H2O-32_NPT_res_4.inp index 9f9f9563a2..d0ec293e55 100644 --- a/tests/Fist/regtest-2/H2O-32_NPT_res_4.inp +++ b/tests/Fist/regtest-2/H2O-32_NPT_res_4.inp @@ -1,7 +1,52 @@ -#CPQA DEPENDS H2O-32_NPT_res_3.inp +&GLOBAL + PROJECT H2O-NPT + RUN_TYPE MD +&END GLOBAL +&EXT_RESTART + EXTERNAL_FILE H2O-NPT-1.restart +&END EXT_RESTART + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NPT_I + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &BAROSTAT + PRESSURE 0. + TIMECON 1000 + &END BAROSTAT + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 3 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION + +#CPQA DEPENDS H2O-32_NPT_res_3.inp &FORCE_EVAL METHOD Fist + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD &BEND @@ -24,29 +69,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD @@ -57,146 +102,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PROJECT H2O-NPT - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &MD - ENSEMBLE NPT_I - STEPS 2 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &BAROSTAT - PRESSURE 0. - TIMECON 1000 - &END BAROSTAT - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &END MD - &PRINT - &RESTART - &EACH - MD 1 - &END - &END - &END -&END MOTION -&EXT_RESTART - EXTERNAL_FILE H2O-NPT-1.restart -&END - diff --git a/tests/Fist/regtest-2/H2O-32_NPT_res_5.inp b/tests/Fist/regtest-2/H2O-32_NPT_res_5.inp index e3564b72b1..ea671f0a48 100644 --- a/tests/Fist/regtest-2/H2O-32_NPT_res_5.inp +++ b/tests/Fist/regtest-2/H2O-32_NPT_res_5.inp @@ -1,7 +1,46 @@ -#CPQA DEPENDS H2O-32_NPT_res_4.inp +&GLOBAL + PROJECT H2O-NPT + RUN_TYPE MD +&END GLOBAL +&EXT_RESTART + EXTERNAL_FILE H2O-NPT-1.restart + RESTART_DEFAULT .FALSE. +&END EXT_RESTART + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NPT_I + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &BAROSTAT + PRESSURE 0. + TIMECON 1000 + &END BAROSTAT + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 3 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + +#CPQA DEPENDS H2O-32_NPT_res_4.inp &FORCE_EVAL METHOD Fist + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD &BEND @@ -24,29 +63,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD @@ -57,140 +96,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PROJECT H2O-NPT - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &MD - ENSEMBLE NPT_I - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &BAROSTAT - PRESSURE 0. - TIMECON 1000 - &END BAROSTAT - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &END MD -&END MOTION -&EXT_RESTART - EXTERNAL_FILE H2O-NPT-1.restart - RESTART_DEFAULT .FALSE. -&END - diff --git a/tests/Fist/regtest-2/H2O-32_PME.inp b/tests/Fist/regtest-2/H2O-32_PME.inp index 8f8ef0e62a..2b681cbf67 100644 --- a/tests/Fist/regtest-2/H2O-32_PME.inp +++ b/tests/Fist/regtest-2/H2O-32_PME.inp @@ -1,3 +1,33 @@ +&GLOBAL + PROJECT H2O-32_PME + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 3 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD Fist &MM @@ -22,31 +52,31 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE pme ALPHA .5 - NS_MAX 11 EPSILON 1.e-6 + EWALD_TYPE pme + NS_MAX 11 &END EWALD &END POISSON &END MM @@ -55,130 +85,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-32_PME - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &END MD -&END MOTION diff --git a/tests/Fist/regtest-2/H2O-32_SPME.inp b/tests/Fist/regtest-2/H2O-32_SPME.inp index cccda864f0..be1ad19f20 100644 --- a/tests/Fist/regtest-2/H2O-32_SPME.inp +++ b/tests/Fist/regtest-2/H2O-32_SPME.inp @@ -1,3 +1,39 @@ +&GLOBAL + PROJECT H2O-SPME + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 3 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION &FORCE_EVAL METHOD Fist @@ -23,29 +59,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD @@ -56,137 +92,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-SPME - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &END MD - &PRINT - &RESTART - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-2/H2O-32_SPME_avg2.inp b/tests/Fist/regtest-2/H2O-32_SPME_avg2.inp index cc41321919..ecb1540e64 100644 --- a/tests/Fist/regtest-2/H2O-32_SPME_avg2.inp +++ b/tests/Fist/regtest-2/H2O-32_SPME_avg2.inp @@ -1,5 +1,39 @@ -#CPQA DEPENDS H2O-32_SPME.inp +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-SPME + RUN_TYPE MD +&END GLOBAL +&EXT_RESTART + EXTERNAL_FILE H2O-SPME-1.restart +&END EXT_RESTART + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVT + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 3 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + +#CPQA DEPENDS H2O-32_SPME.inp &FORCE_EVAL METHOD Fist &MM @@ -24,29 +58,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD @@ -57,134 +91,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT H2O-SPME - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &MD - ENSEMBLE NVT - STEPS 2 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &END MD -&END MOTION -&EXT_RESTART - EXTERNAL_FILE H2O-SPME-1.restart -&END diff --git a/tests/Fist/regtest-2/H2O-32_SPME_fixed.inp b/tests/Fist/regtest-2/H2O-32_SPME_fixed.inp index ba82f43834..691b8f3daa 100644 --- a/tests/Fist/regtest-2/H2O-32_SPME_fixed.inp +++ b/tests/Fist/regtest-2/H2O-32_SPME_fixed.inp @@ -1,3 +1,44 @@ +&GLOBAL + PROJECT H2O-32_SPME_fixed + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &FIXED_ATOMS + LIST 1..48 + &END FIXED_ATOMS + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLNAME H2O + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVT + STEPS 50 + TEMPERATURE 300.0 + TIMESTEP 1.0 + &THERMOSTAT + &NOSE + LENGTH 3 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY OFF + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Fist &MM @@ -22,29 +63,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD @@ -55,141 +96,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 FIX - H -3.777 5.331 0.943 FIX - H -5.081 4.589 1.176 FIX - O -0.083 4.218 0.070 FIX - H -0.431 3.397 0.609 FIX - H 0.377 3.756 -0.688 FIX - O -1.488 2.692 4.125 FIX - H -2.465 2.433 3.916 FIX - H -1.268 2.145 4.952 FIX - O -2.461 -2.548 -6.136 FIX - H -1.892 -2.241 -6.921 FIX - H -1.970 -3.321 -5.773 FIX - O 4.032 0.161 2.183 FIX - H 4.272 -0.052 1.232 FIX - H 4.044 -0.760 2.641 FIX - O 2.950 -3.497 -1.006 FIX - H 2.599 -3.901 -0.129 FIX - H 3.193 -4.283 -1.533 FIX - O -2.890 -4.797 -2.735 FIX - H -2.810 -5.706 -2.297 FIX - H -2.437 -4.128 -2.039 FIX - O -0.553 0.922 -3.731 FIX - H -0.163 1.552 -3.085 FIX - H -1.376 0.544 -3.469 FIX - O 4.179 4.017 4.278 FIX - H 3.275 3.832 3.876 FIX - H 4.658 4.492 3.572 FIX - O 5.739 1.425 3.944 FIX - H 5.125 2.066 4.346 FIX - H 5.173 1.181 3.097 FIX - O 0.988 -0.760 -5.445 FIX - H 1.640 -1.372 -4.989 FIX - H 0.546 -0.220 -4.762 FIX - O -0.748 1.985 1.249 FIX - H -0.001 1.490 1.540 FIX - H -1.160 2.255 2.109 FIX - O 4.127 -0.234 -3.149 FIX - H 5.022 -0.436 -3.428 FIX - H 3.540 -0.918 -3.601 FIX - O -2.473 2.768 -1.395 FIX - H -1.533 2.719 -1.214 FIX - H -2.702 1.808 -1.479 FIX - O -0.124 -2.116 2.404 FIX - H 0.612 -2.593 2.010 FIX - H 0.265 -1.498 3.089 FIX - O 0.728 2.823 -2.190 FIX - H 0.646 3.694 -2.685 FIX - H 1.688 2.705 -1.947 FIX - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 FIX + H -3.777 5.331 0.943 FIX + H -5.081 4.589 1.176 FIX + O -0.083 4.218 0.070 FIX + H -0.431 3.397 0.609 FIX + H 0.377 3.756 -0.688 FIX + O -1.488 2.692 4.125 FIX + H -2.465 2.433 3.916 FIX + H -1.268 2.145 4.952 FIX + O -2.461 -2.548 -6.136 FIX + H -1.892 -2.241 -6.921 FIX + H -1.970 -3.321 -5.773 FIX + O 4.032 0.161 2.183 FIX + H 4.272 -0.052 1.232 FIX + H 4.044 -0.760 2.641 FIX + O 2.950 -3.497 -1.006 FIX + H 2.599 -3.901 -0.129 FIX + H 3.193 -4.283 -1.533 FIX + O -2.890 -4.797 -2.735 FIX + H -2.810 -5.706 -2.297 FIX + H -2.437 -4.128 -2.039 FIX + O -0.553 0.922 -3.731 FIX + H -0.163 1.552 -3.085 FIX + H -1.376 0.544 -3.469 FIX + O 4.179 4.017 4.278 FIX + H 3.275 3.832 3.876 FIX + H 4.658 4.492 3.572 FIX + O 5.739 1.425 3.944 FIX + H 5.125 2.066 4.346 FIX + H 5.173 1.181 3.097 FIX + O 0.988 -0.760 -5.445 FIX + H 1.640 -1.372 -4.989 FIX + H 0.546 -0.220 -4.762 FIX + O -0.748 1.985 1.249 FIX + H -0.001 1.490 1.540 FIX + H -1.160 2.255 2.109 FIX + O 4.127 -0.234 -3.149 FIX + H 5.022 -0.436 -3.428 FIX + H 3.540 -0.918 -3.601 FIX + O -2.473 2.768 -1.395 FIX + H -1.533 2.719 -1.214 FIX + H -2.702 1.808 -1.479 FIX + O -0.124 -2.116 2.404 FIX + H 0.612 -2.593 2.010 FIX + H 0.265 -1.498 3.089 FIX + O 0.728 2.823 -2.190 FIX + H 0.646 3.694 -2.685 FIX + H 1.688 2.705 -1.947 FIX + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-32_SPME_fixed - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLNAME H2O - ATOMS 1 2 3 - &END G3X3 - &FIXED_ATOMS - LIST 1..48 - &END - &END CONSTRAINT - &MD - ENSEMBLE NVT - STEPS 50 - TIMESTEP 1.0 - TEMPERATURE 300.0 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 1000 - &END NOSE - &END - &END MD - &PRINT - &RESTART OFF - &END - &RESTART_HISTORY OFF - &END - &TRAJECTORY OFF - &END - &VELOCITIES OFF - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-2/H2O-32_SPME_fixed_clv.inp b/tests/Fist/regtest-2/H2O-32_SPME_fixed_clv.inp index f0c67bbf4a..b8352f1423 100644 --- a/tests/Fist/regtest-2/H2O-32_SPME_fixed_clv.inp +++ b/tests/Fist/regtest-2/H2O-32_SPME_fixed_clv.inp @@ -1,3 +1,67 @@ +&GLOBAL + PROJECT H2O-32_SPME_fixed_clv + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + SHAKE_TOL 1.0E-7 + &COLLECTIVE + COLVAR 1 + MOLECULE 1 + &RESTRAINT + K 0.05 + &END RESTRAINT + &END COLLECTIVE + &COLLECTIVE + COLVAR 2 + MOLECULE 1 + &RESTRAINT + K 0.05 + &END RESTRAINT + &END COLLECTIVE + &COLLECTIVE + COLVAR 3 + MOLECULE 1 + &RESTRAINT + K 0.05 + &END RESTRAINT + &END COLLECTIVE + &END CONSTRAINT + &MD + ENSEMBLE NVT + STEPS 100 + TEMPERATURE 300.0 + TIMESTEP 1.0 + &PRINT + &CENTER_OF_MASS OFF + &END CENTER_OF_MASS + &PROGRAM_RUN_INFO + &EACH + MD 100 + &END EACH + &END PROGRAM_RUN_INFO + &END PRINT + &THERMOSTAT + &NOSE + LENGTH 3 + TIMECON 10 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Fist &MM @@ -22,125 +86,63 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD &END POISSON &PRINT - &PROGRAM_RUN_INFO OFF - &END &DIPOLE OFF - &END - &END + &END DIPOLE + &PROGRAM_RUN_INFO OFF + &END PROGRAM_RUN_INFO + &END PRINT &END MM &SUBSYS &CELL ABC 9.865 9.865 9.865 &END CELL - &COORD - O -4.583 5.333 1.560 FIX - H -3.777 5.331 0.943 FIX - H -5.081 4.589 1.176 FIX - &END &COLVAR &XYZ_DIAG ATOM 1 - &END - &END + &END XYZ_DIAG + &END COLVAR &COLVAR &XYZ_DIAG ATOM 2 - &END - &END + &END XYZ_DIAG + &END COLVAR &COLVAR &XYZ_DIAG ATOM 3 - &END - &END + &END XYZ_DIAG + &END COLVAR + &COORD + O -4.583 5.333 1.560 FIX + H -3.777 5.331 0.943 FIX + H -5.081 4.589 1.176 FIX + &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-32_SPME_fixed_clv - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - SHAKE_TOL 1.0E-7 - &COLLECTIVE - COLVAR 1 - MOLECULE 1 - &RESTRAINT - K 0.05 - &END - &END - &COLLECTIVE - COLVAR 2 - MOLECULE 1 - &RESTRAINT - K 0.05 - &END - &END - &COLLECTIVE - COLVAR 3 - MOLECULE 1 - &RESTRAINT - K 0.05 - &END - &END - &END CONSTRAINT - &MD - ENSEMBLE NVT - STEPS 100 - TIMESTEP 1.0 - TEMPERATURE 300.0 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 10 - &END NOSE - &END - &PRINT - &PROGRAM_RUN_INFO - &EACH - MD 100 - &END - &END - &CENTER_OF_MASS OFF - &END - &END - &END MD - &PRINT - &RESTART OFF - &END - &RESTART_HISTORY OFF - &END - &TRAJECTORY - &END - &VELOCITIES OFF - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-2/H2O-32_SPME_fixed_cross_clv.inp b/tests/Fist/regtest-2/H2O-32_SPME_fixed_cross_clv.inp index ec8abef6d8..8a59ce8df5 100644 --- a/tests/Fist/regtest-2/H2O-32_SPME_fixed_cross_clv.inp +++ b/tests/Fist/regtest-2/H2O-32_SPME_fixed_cross_clv.inp @@ -1,3 +1,67 @@ +&GLOBAL + PROJECT H2O-32_SPME_fixed_cross_clv + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + SHAKE_TOL 1.0E-7 + &COLLECTIVE + COLVAR 1 + MOLECULE 1 + &RESTRAINT + K 0.05 + &END RESTRAINT + &END COLLECTIVE + &COLLECTIVE + COLVAR 2 + MOLECULE 1 + &RESTRAINT + K 0.05 + &END RESTRAINT + &END COLLECTIVE + &COLLECTIVE + COLVAR 3 + MOLECULE 1 + &RESTRAINT + K 0.05 + &END RESTRAINT + &END COLLECTIVE + &END CONSTRAINT + &MD + ENSEMBLE NVT + STEPS 100 + TEMPERATURE 300.0 + TIMESTEP 1.0 + &PRINT + &CENTER_OF_MASS OFF + &END CENTER_OF_MASS + &PROGRAM_RUN_INFO + &EACH + MD 100 + &END EACH + &END PROGRAM_RUN_INFO + &END PRINT + &THERMOSTAT + &NOSE + LENGTH 3 + TIMECON 10 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Fist &MM @@ -22,131 +86,69 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD &END POISSON &PRINT - &PROGRAM_RUN_INFO OFF - &END &DIPOLE OFF - &END - &END + &END DIPOLE + &PROGRAM_RUN_INFO OFF + &END PROGRAM_RUN_INFO + &END PRINT &END MM &SUBSYS &CELL ABC 9.865 9.865 9.865 &END CELL - &COORD - O -4.583 5.333 1.560 FIX - H -3.777 5.331 0.943 FIX - H -5.081 4.589 1.176 FIX - &END &COLVAR &XYZ_OUTERDIAG ATOMS 1 2 COMPONENT_A X COMPONENT_B X - &END - &END + &END XYZ_OUTERDIAG + &END COLVAR &COLVAR &XYZ_OUTERDIAG ATOMS 2 3 COMPONENT_A Y COMPONENT_B X - &END - &END + &END XYZ_OUTERDIAG + &END COLVAR &COLVAR &XYZ_OUTERDIAG ATOMS 3 1 COMPONENT_A Z COMPONENT_B Y - &END - &END + &END XYZ_OUTERDIAG + &END COLVAR + &COORD + O -4.583 5.333 1.560 FIX + H -3.777 5.331 0.943 FIX + H -5.081 4.589 1.176 FIX + &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-32_SPME_fixed_cross_clv - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - SHAKE_TOL 1.0E-7 - &COLLECTIVE - COLVAR 1 - MOLECULE 1 - &RESTRAINT - K 0.05 - &END - &END - &COLLECTIVE - COLVAR 2 - MOLECULE 1 - &RESTRAINT - K 0.05 - &END - &END - &COLLECTIVE - COLVAR 3 - MOLECULE 1 - &RESTRAINT - K 0.05 - &END - &END - &END CONSTRAINT - &MD - ENSEMBLE NVT - STEPS 100 - TIMESTEP 1.0 - TEMPERATURE 300.0 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 10 - &END NOSE - &END - &PRINT - &PROGRAM_RUN_INFO - &EACH - MD 100 - &END - &END - &CENTER_OF_MASS OFF - &END - &END - &END MD - &PRINT - &RESTART OFF - &END - &RESTART_HISTORY OFF - &END - &TRAJECTORY - &END - &VELOCITIES OFF - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-2/H2O-32_SPME_fixed_mol.inp b/tests/Fist/regtest-2/H2O-32_SPME_fixed_mol.inp index ff9e45fdc8..42b29a3b50 100644 --- a/tests/Fist/regtest-2/H2O-32_SPME_fixed_mol.inp +++ b/tests/Fist/regtest-2/H2O-32_SPME_fixed_mol.inp @@ -1,3 +1,45 @@ +&GLOBAL + PROJECT H2O-32_SPME_fixed_mol + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &FIXED_ATOMS + LIST 1..48 + &END FIXED_ATOMS + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLNAME H2O + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVT + STEPS 50 + TEMPERATURE 300.0 + TIMESTEP 1.0 + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 3 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY OFF + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Fist &MM @@ -22,29 +64,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD @@ -55,142 +97,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 FIX - H -3.777 5.331 0.943 FIX - H -5.081 4.589 1.176 FIX - O -0.083 4.218 0.070 FIX - H -0.431 3.397 0.609 FIX - H 0.377 3.756 -0.688 FIX - O -1.488 2.692 4.125 FIX - H -2.465 2.433 3.916 FIX - H -1.268 2.145 4.952 FIX - O -2.461 -2.548 -6.136 FIX - H -1.892 -2.241 -6.921 FIX - H -1.970 -3.321 -5.773 FIX - O 4.032 0.161 2.183 FIX - H 4.272 -0.052 1.232 FIX - H 4.044 -0.760 2.641 FIX - O 2.950 -3.497 -1.006 FIX - H 2.599 -3.901 -0.129 FIX - H 3.193 -4.283 -1.533 FIX - O -2.890 -4.797 -2.735 FIX - H -2.810 -5.706 -2.297 FIX - H -2.437 -4.128 -2.039 FIX - O -0.553 0.922 -3.731 FIX - H -0.163 1.552 -3.085 FIX - H -1.376 0.544 -3.469 FIX - O 4.179 4.017 4.278 FIX - H 3.275 3.832 3.876 FIX - H 4.658 4.492 3.572 FIX - O 5.739 1.425 3.944 FIX - H 5.125 2.066 4.346 FIX - H 5.173 1.181 3.097 FIX - O 0.988 -0.760 -5.445 FIX - H 1.640 -1.372 -4.989 FIX - H 0.546 -0.220 -4.762 FIX - O -0.748 1.985 1.249 FIX - H -0.001 1.490 1.540 FIX - H -1.160 2.255 2.109 FIX - O 4.127 -0.234 -3.149 FIX - H 5.022 -0.436 -3.428 FIX - H 3.540 -0.918 -3.601 FIX - O -2.473 2.768 -1.395 FIX - H -1.533 2.719 -1.214 FIX - H -2.702 1.808 -1.479 FIX - O -0.124 -2.116 2.404 FIX - H 0.612 -2.593 2.010 FIX - H 0.265 -1.498 3.089 FIX - O 0.728 2.823 -2.190 FIX - H 0.646 3.694 -2.685 FIX - H 1.688 2.705 -1.947 FIX - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 FIX + H -3.777 5.331 0.943 FIX + H -5.081 4.589 1.176 FIX + O -0.083 4.218 0.070 FIX + H -0.431 3.397 0.609 FIX + H 0.377 3.756 -0.688 FIX + O -1.488 2.692 4.125 FIX + H -2.465 2.433 3.916 FIX + H -1.268 2.145 4.952 FIX + O -2.461 -2.548 -6.136 FIX + H -1.892 -2.241 -6.921 FIX + H -1.970 -3.321 -5.773 FIX + O 4.032 0.161 2.183 FIX + H 4.272 -0.052 1.232 FIX + H 4.044 -0.760 2.641 FIX + O 2.950 -3.497 -1.006 FIX + H 2.599 -3.901 -0.129 FIX + H 3.193 -4.283 -1.533 FIX + O -2.890 -4.797 -2.735 FIX + H -2.810 -5.706 -2.297 FIX + H -2.437 -4.128 -2.039 FIX + O -0.553 0.922 -3.731 FIX + H -0.163 1.552 -3.085 FIX + H -1.376 0.544 -3.469 FIX + O 4.179 4.017 4.278 FIX + H 3.275 3.832 3.876 FIX + H 4.658 4.492 3.572 FIX + O 5.739 1.425 3.944 FIX + H 5.125 2.066 4.346 FIX + H 5.173 1.181 3.097 FIX + O 0.988 -0.760 -5.445 FIX + H 1.640 -1.372 -4.989 FIX + H 0.546 -0.220 -4.762 FIX + O -0.748 1.985 1.249 FIX + H -0.001 1.490 1.540 FIX + H -1.160 2.255 2.109 FIX + O 4.127 -0.234 -3.149 FIX + H 5.022 -0.436 -3.428 FIX + H 3.540 -0.918 -3.601 FIX + O -2.473 2.768 -1.395 FIX + H -1.533 2.719 -1.214 FIX + H -2.702 1.808 -1.479 FIX + O -0.124 -2.116 2.404 FIX + H 0.612 -2.593 2.010 FIX + H 0.265 -1.498 3.089 FIX + O 0.728 2.823 -2.190 FIX + H 0.646 3.694 -2.685 FIX + H 1.688 2.705 -1.947 FIX + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-32_SPME_fixed_mol - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLNAME H2O - ATOMS 1 2 3 - &END G3X3 - &FIXED_ATOMS - LIST 1..48 - &END - &END CONSTRAINT - &MD - ENSEMBLE NVT - STEPS 50 - TIMESTEP 1.0 - TEMPERATURE 300.0 - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 1000 - &END NOSE - &END - &END MD - &PRINT - &RESTART OFF - &END - &RESTART_HISTORY OFF - &END - &TRAJECTORY OFF - &END - &VELOCITIES OFF - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-2/H2O-32_SPME_res_1.inp b/tests/Fist/regtest-2/H2O-32_SPME_res_1.inp index 32821e372b..1d46e1c56a 100644 --- a/tests/Fist/regtest-2/H2O-32_SPME_res_1.inp +++ b/tests/Fist/regtest-2/H2O-32_SPME_res_1.inp @@ -1,5 +1,41 @@ -#CPQA DEPENDS H2O-32_SPME_avg2.inp +&GLOBAL + PROJECT H2O-SPME + RUN_TYPE MD +&END GLOBAL +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVT + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 3 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION + +#CPQA DEPENDS H2O-32_SPME_avg2.inp &FORCE_EVAL METHOD Fist &MM @@ -24,29 +60,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD @@ -57,138 +93,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT H2O-SPME - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &MD - ENSEMBLE NVT - STEPS 2 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &END MD - &PRINT - &RESTART - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-2/H2O-32_SPME_res_2.inp b/tests/Fist/regtest-2/H2O-32_SPME_res_2.inp index bd2ef995ea..05cf473caa 100644 --- a/tests/Fist/regtest-2/H2O-32_SPME_res_2.inp +++ b/tests/Fist/regtest-2/H2O-32_SPME_res_2.inp @@ -1,5 +1,52 @@ -#CPQA DEPENDS H2O-32_SPME_res_1.inp +&GLOBAL + PROJECT H2O-SPME + RUN_TYPE MD +&END GLOBAL +&EXT_RESTART + EXTERNAL_FILE H2O-SPME-1.restart + RESTART_BAROSTAT .FALSE. + RESTART_BAROSTAT_THERMOSTAT .FALSE. + RESTART_CELL .FALSE. + RESTART_POS + RESTART_RANDOMG .FALSE. + RESTART_THERMOSTAT .FALSE. + RESTART_VEL FALSE +&END EXT_RESTART + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVT + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 3 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION + +#CPQA DEPENDS H2O-32_SPME_res_1.inp &FORCE_EVAL METHOD Fist &MM @@ -24,29 +71,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD @@ -57,149 +104,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT H2O-SPME - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &MD - ENSEMBLE NVT - STEPS 2 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &END MD - &PRINT - &RESTART - &EACH - MD 1 - &END - &END - &END -&END MOTION -&EXT_RESTART - EXTERNAL_FILE H2O-SPME-1.restart - RESTART_BAROSTAT .FALSE. - RESTART_BAROSTAT_THERMOSTAT .FALSE. - RESTART_CELL .FALSE. - RESTART_THERMOSTAT .FALSE. - RESTART_POS - RESTART_RANDOMG .FALSE. - RESTART_VEL FALSE -&END - diff --git a/tests/Fist/regtest-2/H2O-32_SPME_res_3.inp b/tests/Fist/regtest-2/H2O-32_SPME_res_3.inp index 7769435312..41a0783ab3 100644 --- a/tests/Fist/regtest-2/H2O-32_SPME_res_3.inp +++ b/tests/Fist/regtest-2/H2O-32_SPME_res_3.inp @@ -1,5 +1,52 @@ -#CPQA DEPENDS H2O-32_SPME_res_2.inp +&GLOBAL + PROJECT H2O-SPME + RUN_TYPE MD +&END GLOBAL +&EXT_RESTART + EXTERNAL_FILE H2O-SPME-1.restart + RESTART_BAROSTAT .FALSE. + RESTART_BAROSTAT_THERMOSTAT .FALSE. + RESTART_CELL .FALSE. + RESTART_POS + RESTART_RANDOMG .FALSE. + RESTART_THERMOSTAT .FALSE. + RESTART_VEL +&END EXT_RESTART + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVT + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 3 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION + +#CPQA DEPENDS H2O-32_SPME_res_2.inp &FORCE_EVAL METHOD Fist &MM @@ -24,29 +71,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD @@ -57,148 +104,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-SPME - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &MD - ENSEMBLE NVT - STEPS 2 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &END MD - &PRINT - &RESTART - &EACH - MD 1 - &END - &END - &END -&END MOTION -&EXT_RESTART - EXTERNAL_FILE H2O-SPME-1.restart - RESTART_BAROSTAT .FALSE. - RESTART_BAROSTAT_THERMOSTAT .FALSE. - RESTART_CELL .FALSE. - RESTART_THERMOSTAT .FALSE. - RESTART_POS - RESTART_RANDOMG .FALSE. - RESTART_VEL -&END - diff --git a/tests/Fist/regtest-2/H2O-32_SPME_res_4.inp b/tests/Fist/regtest-2/H2O-32_SPME_res_4.inp index 3dc1a8ade8..803dd74c69 100644 --- a/tests/Fist/regtest-2/H2O-32_SPME_res_4.inp +++ b/tests/Fist/regtest-2/H2O-32_SPME_res_4.inp @@ -1,5 +1,38 @@ -#CPQA DEPENDS H2O-32_SPME_res_3.inp +&GLOBAL + PROJECT H2O-SPME + RUN_TYPE MD +&END GLOBAL +&EXT_RESTART + EXTERNAL_FILE H2O-SPME-1.restart +&END EXT_RESTART + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVT + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 3 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + +#CPQA DEPENDS H2O-32_SPME_res_3.inp &FORCE_EVAL METHOD Fist &MM @@ -24,29 +57,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD @@ -57,134 +90,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-SPME - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &MD - ENSEMBLE NVT - STEPS 2 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &END MD -&END MOTION -&EXT_RESTART - EXTERNAL_FILE H2O-SPME-1.restart -&END - diff --git a/tests/Fist/regtest-2/H2O-32_ewald.inp b/tests/Fist/regtest-2/H2O-32_ewald.inp index 5f369c435a..57b308e1d4 100644 --- a/tests/Fist/regtest-2/H2O-32_ewald.inp +++ b/tests/Fist/regtest-2/H2O-32_ewald.inp @@ -1,3 +1,33 @@ +&GLOBAL + PROJECT H2O-32_ewald + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 3 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD Fist &MM @@ -22,29 +52,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .5 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON @@ -54,130 +84,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-32_ewald - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &END MD -&END MOTION diff --git a/tests/Fist/regtest-2/H2O-ST_debug.inp b/tests/Fist/regtest-2/H2O-ST_debug.inp index b8cec7668b..b0f3a05f26 100644 --- a/tests/Fist/regtest-2/H2O-ST_debug.inp +++ b/tests/Fist/regtest-2/H2O-ST_debug.inp @@ -1,5 +1,17 @@ +&GLOBAL + PRINT_LEVEL DEBUG + PROJECT H2O-ST_debug + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES F + DX 0.0001 +&END DEBUG + &FORCE_EVAL METHOD Fist + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD &BEND @@ -22,29 +34,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 80 O_SPLINE 6 &END EWALD @@ -55,112 +67,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PROJECT H2O-ST_debug - RUN_TYPE DEBUG - PRINT_LEVEL DEBUG -&END GLOBAL -&DEBUG - DEBUG_FORCES F - DX 0.0001 -&END diff --git a/tests/Fist/regtest-2/H2O_cs_intra_debug.inp b/tests/Fist/regtest-2/H2O_cs_intra_debug.inp index 2166a53e92..12dd9b3b33 100644 --- a/tests/Fist/regtest-2/H2O_cs_intra_debug.inp +++ b/tests/Fist/regtest-2/H2O_cs_intra_debug.inp @@ -1,110 +1,110 @@ &GLOBAL - PROJECT H2O_cs_intra_debug - RUN_TYPE debug - PRINT_LEVEL low + PRINT_LEVEL low + PROJECT H2O_cs_intra_debug + RUN_TYPE debug &END GLOBAL &FORCE_EVAL - METHOD FIST - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - IGNORE_MISSING_CRITICAL_PARAMS yes - &CHARGE - ATOM HW04 - CHARGE 0.4 - &END CHARGE - &SHELL O08 - CORE_CHARGE 1.25 - K2_SPRING [angstrom^-2*eV] 74.92 - SHELL_CHARGE -2.05 - &END SHELL - &BOND - ATOMS HW04 O08 - K [eV] 6.203713 [angstrom^-1] 2.22003 - KIND Morse - R0 [angstrom] 0.92 - &END BOND - &BEND - ATOMS HW04 O08 HW04 - KIND Harmonic - K [rad^-2kcalmol] 110.0 - THETA0 [deg] 104.52 - &END BEND - &NONBONDED - &BUCKMORSE - ATOMS HW04 O2 - A1 0.0 - A2 0.0 - B1 [angstrom] 0.25 - B2 0.0 - BETA 0.0 - C 0.0 - D 0.0 - F0 [angstrom^-1*eV] 1247.88 - R0 0.0 - RCUT [angstrom] 12.0 - &END BUCKMORSE - &BUCKMORSE - ATOMS HW04 O08 - A1 0.0 - A2 0.0 - B1 [angstrom] 0.25 - B2 0.0 - BETA 0.0 - C 0.0 - D 0.0 - F0 [angstrom^-1*eV] 1585.08 - R0 0.0 - RCUT [angstrom] 12.0 - &END BUCKMORSE - &LENNARD-JONES - ATOMS O08 O08 - EPSILON [eV] 0.0113 - RCUT [angstrom] 12.0 - SIGMA [angstrom] 3.1262 - &END LENNARD-JONES - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA 0.3 - GMAX 64 - O_SPLINE 6 - RCUT 12.0 - &END EWALD - &END POISSON - &END MM - &PRINT - &FORCES on - &END FORCES - &END PRINT - &SUBSYS - &CELL - ABC 25.0 25.0 25.0 - &END CELL - &COORD - O08 1.2029334001 0.1494430960 0.3036868564 H2O 1 - HW04 1.1676119556 0.9765445237 0.7107609366 H2O 1 - HW04 1.2981222093 0.3654570902 -0.5853067397 H2O 1 - O08 1.2266545974 3.3141085089 0.1132627091 H2O 2 - HW04 0.4971928597 3.8718588865 0.0369535581 H2O 2 - HW04 1.9403144600 3.8917876756 0.1901927378 H2O 2 - &END COORD + METHOD FIST + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + IGNORE_MISSING_CRITICAL_PARAMS yes + &BEND + ATOMS HW04 O08 HW04 + K [rad^-2kcalmol] 110.0 + KIND Harmonic + THETA0 [deg] 104.52 + &END BEND + &BOND + ATOMS HW04 O08 + K [eV] 6.203713 [angstrom^-1] 2.22003 + KIND Morse + R0 [angstrom] 0.92 + &END BOND + &CHARGE + ATOM HW04 + CHARGE 0.4 + &END CHARGE + &NONBONDED + &BUCKMORSE + A1 0.0 + A2 0.0 + ATOMS HW04 O2 + B1 [angstrom] 0.25 + B2 0.0 + BETA 0.0 + C 0.0 + D 0.0 + F0 [angstrom^-1*eV] 1247.88 + R0 0.0 + RCUT [angstrom] 12.0 + &END BUCKMORSE + &BUCKMORSE + A1 0.0 + A2 0.0 + ATOMS HW04 O08 + B1 [angstrom] 0.25 + B2 0.0 + BETA 0.0 + C 0.0 + D 0.0 + F0 [angstrom^-1*eV] 1585.08 + R0 0.0 + RCUT [angstrom] 12.0 + &END BUCKMORSE + &LENNARD-JONES + ATOMS O08 O08 + EPSILON [eV] 0.0113 + RCUT [angstrom] 12.0 + SIGMA [angstrom] 3.1262 + &END LENNARD-JONES + &END NONBONDED + &SHELL O08 + CORE_CHARGE 1.25 + K2_SPRING [angstrom^-2*eV] 74.92 + SHELL_CHARGE -2.05 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA 0.3 + EWALD_TYPE spme + GMAX 64 + O_SPLINE 6 + RCUT 12.0 + &END EWALD + &END POISSON + &END MM &PRINT - &TOPOLOGY_INFO - GENERATE_INFO - &END TOPOLOGY_INFO + &FORCES on + &END FORCES &END PRINT - &TOPOLOGY - CONN_FILE_FORMAT generate - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + ABC 25.0 25.0 25.0 + &END CELL + &COORD + O08 1.2029334001 0.1494430960 0.3036868564 H2O 1 + HW04 1.1676119556 0.9765445237 0.7107609366 H2O 1 + HW04 1.2981222093 0.3654570902 -0.5853067397 H2O 1 + O08 1.2266545974 3.3141085089 0.1132627091 H2O 2 + HW04 0.4971928597 3.8718588865 0.0369535581 H2O 2 + HW04 1.9403144600 3.8917876756 0.1901927378 H2O 2 + &END COORD + &PRINT + &TOPOLOGY_INFO + GENERATE_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONN_FILE_FORMAT generate + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-2/H2O_cs_intra_geo_opt.inp b/tests/Fist/regtest-2/H2O_cs_intra_geo_opt.inp index b3e479a56a..d9e461fafd 100644 --- a/tests/Fist/regtest-2/H2O_cs_intra_geo_opt.inp +++ b/tests/Fist/regtest-2/H2O_cs_intra_geo_opt.inp @@ -1,136 +1,136 @@ &GLOBAL - PROJECT H2O_cs_intra_geo_opt - RUN_TYPE geo_opt - PRINT_LEVEL low + PRINT_LEVEL low + PROJECT H2O_cs_intra_geo_opt + RUN_TYPE geo_opt &END GLOBAL &MOTION - &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 200 - MAX_DR 0.001 - RMS_DR 0.0003 - MAX_FORCE 0.0001 - RMS_FORCE 0.00003 - &END GEO_OPT - &PRINT - &FORCES off - &END FORCES - &RESTART off - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &TRAJECTORY - FORMAT xyz - &EACH - GEO_OPT 1 - MD 1 - &END EACH - &END TRAJECTORY - &END PRINT + &GEO_OPT + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER BFGS + RMS_DR 0.0003 + RMS_FORCE 0.00003 + &END GEO_OPT + &PRINT + &FORCES off + &END FORCES + &RESTART off + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &TRAJECTORY + FORMAT xyz + &EACH + GEO_OPT 1 + MD 1 + &END EACH + &END TRAJECTORY + &END PRINT &END MOTION &FORCE_EVAL - METHOD FIST - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - IGNORE_MISSING_CRITICAL_PARAMS yes - &CHARGE - ATOM HW04 - CHARGE 0.4 - &END CHARGE - &SHELL O08 - CORE_CHARGE 1.25 - K2_SPRING [angstrom^-2*eV] 74.92 - SHELL_CHARGE -2.05 - &END SHELL - &BOND - ATOMS HW04 O08 - K [eV] 6.203713 [angstrom^-1] 2.22003 - KIND Morse - R0 [angstrom] 0.92 - &END BOND - &BEND - ATOMS HW04 O08 HW04 - KIND Harmonic - K [rad^-2kcalmol] 110.0 - THETA0 [deg] 104.52 - &END BEND - &NONBONDED - &BUCKMORSE - ATOMS HW04 O2 - A1 0.0 - A2 0.0 - B1 [angstrom] 0.25 - B2 0.0 - BETA 0.0 - C 0.0 - D 0.0 - F0 [angstrom^-1*eV] 1247.88 - R0 0.0 - RCUT [angstrom] 12.0 - &END BUCKMORSE - &BUCKMORSE - ATOMS HW04 O08 - A1 0.0 - A2 0.0 - B1 [angstrom] 0.25 - B2 0.0 - BETA 0.0 - C 0.0 - D 0.0 - F0 [angstrom^-1*eV] 1585.08 - R0 0.0 - RCUT [angstrom] 12.0 - &END BUCKMORSE - &LENNARD-JONES - ATOMS O08 O08 - EPSILON [eV] 0.0113 - RCUT [angstrom] 12.0 - SIGMA [angstrom] 3.1262 - &END LENNARD-JONES - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA 0.3 - GMAX 64 - O_SPLINE 6 - RCUT 12.0 - &END EWALD - &END POISSON - &END MM - &PRINT - &FORCES on - &END FORCES - &END PRINT - &SUBSYS - &CELL - ABC 25.0 25.0 25.0 - &END CELL - &COORD - O08 1.2029334001 0.1494430960 0.3036868564 H2O 1 - HW04 1.1676119556 0.9765445237 0.7107609366 H2O 1 - HW04 1.2981222093 0.3654570902 -0.5853067397 H2O 1 - O08 1.2266545974 3.3141085089 0.1132627091 H2O 2 - HW04 0.4971928597 3.8718588865 0.0369535581 H2O 2 - HW04 1.9403144600 3.8917876756 0.1901927378 H2O 2 - &END COORD + METHOD FIST + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + IGNORE_MISSING_CRITICAL_PARAMS yes + &BEND + ATOMS HW04 O08 HW04 + K [rad^-2kcalmol] 110.0 + KIND Harmonic + THETA0 [deg] 104.52 + &END BEND + &BOND + ATOMS HW04 O08 + K [eV] 6.203713 [angstrom^-1] 2.22003 + KIND Morse + R0 [angstrom] 0.92 + &END BOND + &CHARGE + ATOM HW04 + CHARGE 0.4 + &END CHARGE + &NONBONDED + &BUCKMORSE + A1 0.0 + A2 0.0 + ATOMS HW04 O2 + B1 [angstrom] 0.25 + B2 0.0 + BETA 0.0 + C 0.0 + D 0.0 + F0 [angstrom^-1*eV] 1247.88 + R0 0.0 + RCUT [angstrom] 12.0 + &END BUCKMORSE + &BUCKMORSE + A1 0.0 + A2 0.0 + ATOMS HW04 O08 + B1 [angstrom] 0.25 + B2 0.0 + BETA 0.0 + C 0.0 + D 0.0 + F0 [angstrom^-1*eV] 1585.08 + R0 0.0 + RCUT [angstrom] 12.0 + &END BUCKMORSE + &LENNARD-JONES + ATOMS O08 O08 + EPSILON [eV] 0.0113 + RCUT [angstrom] 12.0 + SIGMA [angstrom] 3.1262 + &END LENNARD-JONES + &END NONBONDED + &SHELL O08 + CORE_CHARGE 1.25 + K2_SPRING [angstrom^-2*eV] 74.92 + SHELL_CHARGE -2.05 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA 0.3 + EWALD_TYPE spme + GMAX 64 + O_SPLINE 6 + RCUT 12.0 + &END EWALD + &END POISSON + &END MM &PRINT - &TOPOLOGY_INFO - GENERATE_INFO - &END TOPOLOGY_INFO + &FORCES on + &END FORCES &END PRINT - &TOPOLOGY - CONN_FILE_FORMAT generate - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + ABC 25.0 25.0 25.0 + &END CELL + &COORD + O08 1.2029334001 0.1494430960 0.3036868564 H2O 1 + HW04 1.1676119556 0.9765445237 0.7107609366 H2O 1 + HW04 1.2981222093 0.3654570902 -0.5853067397 H2O 1 + O08 1.2266545974 3.3141085089 0.1132627091 H2O 2 + HW04 0.4971928597 3.8718588865 0.0369535581 H2O 2 + HW04 1.9403144600 3.8917876756 0.1901927378 H2O 2 + &END COORD + &PRINT + &TOPOLOGY_INFO + GENERATE_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONN_FILE_FORMAT generate + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-2/nacl_wat.inp b/tests/Fist/regtest-2/nacl_wat.inp index 40bba928a6..d575deb064 100644 --- a/tests/Fist/regtest-2/nacl_wat.inp +++ b/tests/Fist/regtest-2/nacl_wat.inp @@ -1,71 +1,73 @@ -&FORCE_EVAL - METHOD FIST - &MM - &FORCEFIELD - parm_file_name ../sample_pot/nacl_wat_again.pot - parmtype CHM - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA .4 - GMAX 60 - &END EWALD - &END POISSON - &END MM - &SUBSYS - &CELL - ABC 30.0222460 30.5110950 30.2224290 - &END CELL - &TOPOLOGY - CONNECTIVITY GENERATE - COORD_FILE_NAME ../sample_pdb/nacl_wat_again.pdb - COORDINATE PDB - CHARGE_EXTENDED - &GENERATE - CREATE_MOLECULES - BONDLENGTH_MAX 7.0 - &ISOLATED_ATOMS - LIST 1 2 3 4 5 6 7 8 9 10 - LIST 11 12 13 14 15 16 17 18 19 20 - &END - &END - &END TOPOLOGY - &PRINT - &TOPOLOGY_INFO - GENERATE_INFO - &END - &END - &END SUBSYS - &RESCALE_FORCES - MAX_FORCE 0.05 - &END -&END FORCE_EVAL &GLOBAL - PROJECT nacl_wat PREFERRED_FFT_LIBRARY FFTSG PRINT_LEVEL LOW + PROJECT nacl_wat RUN_TYPE MD &END GLOBAL + &MOTION &MD ENSEMBLE NVT STEPS 10 - TIMESTEP 0.5 TEMPERATURE 300 -&THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE -&END THERMOSTAT + TIMESTEP 0.5 + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT &END MD &PRINT &TRAJECTORY OFF - &END + &END TRAJECTORY &VELOCITIES OFF - &END - &END + &END VELOCITIES + &END PRINT &END MOTION + +&FORCE_EVAL + METHOD FIST + &MM + &FORCEFIELD + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/nacl_wat_again.pot + &END FORCEFIELD + &POISSON + &EWALD + ALPHA .4 + EWALD_TYPE spme + GMAX 60 + &END EWALD + &END POISSON + &END MM + &RESCALE_FORCES + MAX_FORCE 0.05 + &END RESCALE_FORCES + &SUBSYS + &CELL + ABC 30.0222460 30.5110950 30.2224290 + &END CELL + &PRINT + &TOPOLOGY_INFO + GENERATE_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CHARGE_EXTENDED + CONNECTIVITY GENERATE + COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/nacl_wat_again.pdb + &GENERATE + BONDLENGTH_MAX 7.0 + CREATE_MOLECULES + &ISOLATED_ATOMS + LIST 1 2 3 4 5 6 7 8 9 10 + LIST 11 12 13 14 15 16 17 18 19 20 + &END ISOLATED_ATOMS + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-2/sod.inp b/tests/Fist/regtest-2/sod.inp index 23e137f34c..9b7a94f8d9 100644 --- a/tests/Fist/regtest-2/sod.inp +++ b/tests/Fist/regtest-2/sod.inp @@ -1,27 +1,41 @@ +&GLOBAL + PRINT_LEVEL HIGH + PROJECT sod + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300 + TEMP_TOL 50 + TIMESTEP 1.0 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &BOND - ATOMS Si O - KIND HARMONIC - K 0.5 - R0 [angstrom] 1.59 - &END BOND - &BEND ATOMS Si O Si - KIND HARMONIC K 0.0 + KIND HARMONIC THETA0 0.0 &END BEND &BEND ATOMS O Si O - KIND HARMONIC K 0.0 + KIND HARMONIC THETA0 0.0 &END BEND - + &BOND + ATOMS Si O + K 0.5 + KIND HARMONIC + R0 [angstrom] 1.59 + &END BOND &CHARGE ATOM Si CHARGE 1 @@ -30,11 +44,6 @@ ATOM O CHARGE -0.5 &END CHARGE - &SPLINE - EMAX_SPLINE 1.0 - EMAX_ACCURACY 1.0 - R0_NB [bohr] 3.5 - &END SPLINE &NONBONDED &GENPOT ATOMS Si Si @@ -59,65 +68,55 @@ VARIABLES r &END GENPOT &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 1.0 + EMAX_SPLINE 1.0 + R0_NB [bohr] 3.5 + &END SPLINE &END FORCEFIELD - &POISSON &EWALD EWALD_TYPE NONE &END EWALD &END POISSON &PRINT - &SUBCELL - &END SUBCELL #&NEIGHBOR_LISTS #&END NEIGHBOR_LISTS - &FF_INFO DEBUG + &FF_INFO DEBUG &END FF_INFO + &SUBCELL + &END SUBCELL &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.965 8.965 8.965 - &END CELL - &TOPOLOGY - COORDINATE XYZ - COORD_FILE_NAME ../sample_xyz/sod.xyz - CONNECTIVITY UPSF - CONN_FILE_NAME ../sample_psf/sod.psf - #&GENERATE - # CREATE_MOLECULES T - #&END GENERATE - &END TOPOLOGY - &PRINT - &CELL - UNIT nm - &END - #&INTERATOMIC_DISTANCES - #&END INTERATOMIC_DISTANCES - #&TOPOLOGY_INFO - # XYZ_INFO T - # GENERATE_INFO F - #&END TOPOLOGY_INFO - #&KINDS - #&END KINDS - &END PRINT - &END SUBSYS &PRINT &FORCES &END FORCES &END PRINT + &SUBSYS + &CELL + ABC 8.965 8.965 8.965 + &END CELL + &PRINT + &CELL + UNIT nm + &END CELL + #&INTERATOMIC_DISTANCES + #&END INTERATOMIC_DISTANCES + #&TOPOLOGY_INFO + # XYZ_INFO T + # GENERATE_INFO F + #&END TOPOLOGY_INFO + #&KINDS + #&END KINDS + &END PRINT + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE_NAME ../sample_psf/sod.psf + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/sod.xyz + #&GENERATE + # CREATE_MOLECULES T + #&END GENERATE + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT sod - RUN_TYPE MD - PRINT_LEVEL HIGH -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - TIMESTEP 1.0 - TEMPERATURE 300 - STEPS 10 - TEMP_TOL 50 - &END MD -&END diff --git a/tests/Fist/regtest-2/sod2.inp b/tests/Fist/regtest-2/sod2.inp index da69480a45..91cd354082 100644 --- a/tests/Fist/regtest-2/sod2.inp +++ b/tests/Fist/regtest-2/sod2.inp @@ -1,27 +1,41 @@ +&GLOBAL + PRINT_LEVEL HIGH + PROJECT sod2 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300 + TEMP_TOL 50 + TIMESTEP 1.0 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &BOND - ATOMS Si O - KIND HARMONIC - K 0.5 - R0 [angstrom] 1.59 - &END BOND - &BEND ATOMS Si O Si - KIND HARMONIC K 0.0 + KIND HARMONIC THETA0 0.0 &END BEND &BEND ATOMS O Si O - KIND HARMONIC K 0.0 + KIND HARMONIC THETA0 0.0 &END BEND - + &BOND + ATOMS Si O + K 0.5 + KIND HARMONIC + R0 [angstrom] 1.59 + &END BOND &CHARGE ATOM Si CHARGE 1 @@ -30,11 +44,6 @@ ATOM O CHARGE -0.5 &END CHARGE - &SPLINE - EMAX_SPLINE 1.0 - EMAX_ACCURACY 1.0 - R0_NB [bohr] 3.5 - &END SPLINE &NONBONDED &GENPOT ATOMS Si Si @@ -59,63 +68,53 @@ VARIABLES r &END GENPOT &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 1.0 + EMAX_SPLINE 1.0 + R0_NB [bohr] 3.5 + &END SPLINE &END FORCEFIELD - &POISSON &EWALD EWALD_TYPE NONE &END EWALD &END POISSON &PRINT + &FF_INFO DEBUG + &END FF_INFO &SUBCELL &END SUBCELL - &FF_INFO DEBUG - &END FF_INFO &END PRINT &END MM + &PRINT + &FORCES + &EACH + MD 1 + &END EACH + &END FORCES + &END PRINT &SUBSYS &CELL ABC 8.965 8.965 8.965 &END CELL - &TOPOLOGY - COORDINATE XYZ - COORD_FILE_NAME ../sample_xyz/sod_1.xyz - CONNECTIVITY UPSF - CONN_FILE_NAME ../sample_psf/sod.psf - #&GENERATE - # CREATE_MOLECULES T - #&END GENERATE - &END TOPOLOGY &PRINT - #&INTERATOMIC_DISTANCES - #&END INTERATOMIC_DISTANCES - #&TOPOLOGY_INFO - # XYZ_INFO T - # GENERATE_INFO F - #&END TOPOLOGY_INFO - #&KINDS - #&END KINDS + #&INTERATOMIC_DISTANCES + #&END INTERATOMIC_DISTANCES + #&TOPOLOGY_INFO + # XYZ_INFO T + # GENERATE_INFO F + #&END TOPOLOGY_INFO + #&KINDS + #&END KINDS &END PRINT + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE_NAME ../sample_psf/sod.psf + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/sod_1.xyz + #&GENERATE + # CREATE_MOLECULES T + #&END GENERATE + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &EACH - MD 1 - &END - &END FORCES - &END PRINT &END FORCE_EVAL -&GLOBAL - PROJECT sod2 - RUN_TYPE MD - PRINT_LEVEL HIGH -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - TIMESTEP 1.0 - TEMPERATURE 300 - STEPS 10 - TEMP_TOL 50 - &END MD -&END diff --git a/tests/Fist/regtest-2/water_IPBV.inp b/tests/Fist/regtest-2/water_IPBV.inp index 04c2130325..f5373ee59a 100644 --- a/tests/Fist/regtest-2/water_IPBV.inp +++ b/tests/Fist/regtest-2/water_IPBV.inp @@ -1,10 +1,42 @@ +&GLOBAL + PROJECT water_IPBV + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.87366 1.87366 2.982877 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NPT_I + STEPS 3 + TEMPERATURE 298 + TIMESTEP 2.5 + &BAROSTAT + PRESSURE 0. + TIMECON 1000 + &END BAROSTAT + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 3 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD - &SPLINE - EPS_SPLINE 1.E-6 - &END &BEND ATOMS H O H K 0. @@ -25,23 +57,26 @@ &END CHARGE &NONBONDED &IPBV - atoms O O + ATOMS O O RCUT 7.8 &END IPBV &IPBV - atoms H O + ATOMS H O RCUT 7.8 &END IPBV &IPBV - atoms H H + ATOMS H H RCUT 7.8 &END IPBV &END NONBONDED + &SPLINE + EPS_SPLINE 1.E-6 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 25 O_SPLINE 4 &END EWALD @@ -52,43 +87,10 @@ ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - CONN_FILE_NAME ../sample_psf/ipbv.psf CONNECTIVITY UPSF - COORD_FILE_NAME ../sample_pdb/ipbv.pdb + CONN_FILE_NAME ../sample_psf/ipbv.psf COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/ipbv.pdb &END TOPOLOGY &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PROJECT water_IPBV - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.87366 1.87366 2.982877 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &MD - ENSEMBLE NPT_I - STEPS 3 - TIMESTEP 2.5 - TEMPERATURE 298 - &BAROSTAT - PRESSURE 0. - TIMECON 1000 - &END BAROSTAT - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &END MD -&END MOTION diff --git a/tests/Fist/regtest-2/water_IPBV_flex.inp b/tests/Fist/regtest-2/water_IPBV_flex.inp index 75e339358e..9e2e4b8e88 100644 --- a/tests/Fist/regtest-2/water_IPBV_flex.inp +++ b/tests/Fist/regtest-2/water_IPBV_flex.inp @@ -1,20 +1,44 @@ +&GLOBAL + PROJECT water_IPBV_flex + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NPT_I + STEPS 3 + TEMPERATURE 298 + TIMESTEP 0.5 + &BAROSTAT + PRESSURE 0. + TIMECON 1000 + &END BAROSTAT + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD - &SPLINE - EPS_SPLINE 1.E-5 - &END &BOND ATOMS O H - KIND QUARTIC K 0.4015204 0.0 0.0 + KIND QUARTIC R0 1.812 &END BOND &BOND ATOMS H H - KIND QUARTIC K 0.02384043 -0.0506033 0.0287044 + KIND QUARTIC R0 3.0699 &END BOND &CHARGE @@ -27,23 +51,26 @@ &END CHARGE &NONBONDED &IPBV - atoms O O + ATOMS O O RCUT 7.8 &END IPBV &IPBV - atoms H O + ATOMS H O RCUT 7.8 &END IPBV &IPBV - atoms H H + ATOMS H H RCUT 7.8 &END IPBV &END NONBONDED + &SPLINE + EPS_SPLINE 1.E-5 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 25 O_SPLINE 4 &END EWALD @@ -54,35 +81,10 @@ ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - CONN_FILE_NAME ../sample_psf/ipbv_flex.psf CONNECTIVITY UPSF - COORD_FILE_NAME ../sample_pdb/ipbv.pdb + CONN_FILE_NAME ../sample_psf/ipbv_flex.psf COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/ipbv.pdb &END TOPOLOGY &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PROJECT water_IPBV_flex - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NPT_I - STEPS 3 - TIMESTEP 0.5 - TEMPERATURE 298 - &BAROSTAT - PRESSURE 0. - TIMECON 1000 - &END BAROSTAT - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &END MD -&END MOTION diff --git a/tests/Fist/regtest-3/2d_pot.inp b/tests/Fist/regtest-3/2d_pot.inp index d14225245c..d14634a3b2 100644 --- a/tests/Fist/regtest-3/2d_pot.inp +++ b/tests/Fist/regtest-3/2d_pot.inp @@ -1,69 +1,15 @@ -&FORCE_EVAL - &EXTERNAL_POTENTIAL - # FUNCTION 0.05*cos(sqrt(X**2+Y**2)) - # FUNCTION -0.5*0.05*(X**2+2.0*Y**2) - FUNCTION -(exp(-((X-4)**2+(Y-1)**2)/5.0)+exp(-((X+1)**2+(Y-3)**2)/5.0)) - # FUNCTION -(exp(-((X-4)**2+(Y-1)**2)/5.0)+exp(-((X+1)**2+(Y-1)**2)/5.0)) - # FUNCTION exp(-((X-1)**2+(Y-1)**2)) - # FUNCTION 1./((X-1)**2+(Y-1)**2+10.) - # FUNCTION -((X-1)**2+5.0*(Y-1)**2) - DX 1.0E-6 - ERROR_LIMIT 1.0E-12 - &END - METHOD FIST - &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 10.0 - R0_NB 0.3 - &END - &CHARGE - ATOM Ar - CHARGE 0.0 - &END - &NONBONDED - &LENNARD-JONES - atoms Ar Ar - EPSILON 0.0 - SIGMA [angstrom] 1.0 - RCUT [angstrom] 10.0 - &END LENNARD-JONES - &END NONBONDED - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE none - &END EWALD - &END POISSON - &PRINT - # &FF_INFO - # SPLINE_DATA - # &END - &END - &END MM - &SUBSYS - &CELL - ABC [bohr] 25.0 25.0 25.0 - &END CELL - &COORD - UNIT bohr - Ar 1.0 1.0 0.0 - &END COORD - &TOPOLOGY - &END TOPOLOGY - &END SUBSYS -&END FORCE_EVAL &GLOBAL PROJECT 2d_pot RUN_TYPE geo_opt &END GLOBAL + &MOTION &GEO_OPT - TYPE TRANSITION_STATE MAX_ITER 40 OPTIMIZER CG + TYPE TRANSITION_STATE &CG -# MAX_STEEP_STEPS 20 + # MAX_STEEP_STEPS 20 MAX_STEEP_STEPS 0 &LINE_SEARCH TYPE 2PNT @@ -72,24 +18,80 @@ &TRANSITION_STATE METHOD DIMER &DIMER - DR [bohr] 0.0001 ANGLE_TOLERANCE [deg] 0.1 + DR [bohr] 0.0001 INTERPOLATE_GRADIENT + &DIMER_VECTOR + 0.1 0.9 0.0 + &END DIMER_VECTOR &ROT_OPT - OPTIMIZER CG MAX_ITER 100 + OPTIMIZER CG &CG -# MAX_STEEP_STEPS 100 + # MAX_STEEP_STEPS 100 MAX_STEEP_STEPS 0 &LINE_SEARCH TYPE 2PNT - &END - &END - &END - &DIMER_VECTOR - 0.1 0.9 0.0 - &END - &END - &END + &END LINE_SEARCH + &END CG + &END ROT_OPT + &END DIMER + &END TRANSITION_STATE &END GEO_OPT &END MOTION + +&FORCE_EVAL + METHOD FIST + &EXTERNAL_POTENTIAL + # FUNCTION -(exp(-((X-4)**2+(Y-1)**2)/5.0)+exp(-((X+1)**2+(Y-1)**2)/5.0)) + # FUNCTION exp(-((X-1)**2+(Y-1)**2)) + # FUNCTION 1./((X-1)**2+(Y-1)**2+10.) + # FUNCTION -((X-1)**2+5.0*(Y-1)**2) + DX 1.0E-6 + ERROR_LIMIT 1.0E-12 + # FUNCTION 0.05*cos(sqrt(X**2+Y**2)) + # FUNCTION -0.5*0.05*(X**2+2.0*Y**2) + FUNCTION -(exp(-((X-4)**2+(Y-1)**2)/5.0)+exp(-((X+1)**2+(Y-3)**2)/5.0)) + &END EXTERNAL_POTENTIAL + &MM + &FORCEFIELD + &CHARGE + ATOM Ar + CHARGE 0.0 + &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS Ar Ar + EPSILON 0.0 + RCUT [angstrom] 10.0 + SIGMA [angstrom] 1.0 + &END LENNARD-JONES + &END NONBONDED + &SPLINE + EMAX_SPLINE 10.0 + R0_NB 0.3 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + EWALD_TYPE none + &END EWALD + &END POISSON + &PRINT + # &FF_INFO + # SPLINE_DATA + # &END + &END PRINT + &END MM + &SUBSYS + &CELL + ABC [bohr] 25.0 25.0 25.0 + &END CELL + &COORD + UNIT bohr + Ar 1.0 1.0 0.0 + &END COORD + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-3/NaCl-H2O.inp b/tests/Fist/regtest-3/NaCl-H2O.inp index b0c80b7f7b..009c42a05d 100644 --- a/tests/Fist/regtest-3/NaCl-H2O.inp +++ b/tests/Fist/regtest-3/NaCl-H2O.inp @@ -1,31 +1,46 @@ +&GLOBAL + PROJECT NaCl-H2O + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 5 + TEMPERATURE 298 + TEMP_TOL 10 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/NaCl-H2O.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/NaCl-H2O.pot &NONBONDED &BMHFT - atoms IP IP - map_atoms Na+ Na+ + ATOMS IP IP + MAP_ATOMS Na+ Na+ RCUT 11.0 &END BMHFT &BMHFT - map_atoms Cl- Na+ - atoms IM IP + ATOMS IM IP + MAP_ATOMS Cl- Na+ RCUT 11.0 &END BMHFT &BMHFT - map_atoms Cl- Cl- - atoms IM IM + ATOMS IM IM + MAP_ATOMS Cl- Cl- RCUT 11.0 &END BMHFT &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 60 O_SPLINE 6 &END EWALD @@ -36,23 +51,10 @@ ABC 10.5375 10.5375 30.000 &END CELL &TOPOLOGY - CONN_FILE_NAME ../sample_psf/NaCl-H2O.psf CONNECTIVITY UPSF - COORD_FILE_NAME ../sample_pdb/NaCl-H2O.pdb + CONN_FILE_NAME ../sample_psf/NaCl-H2O.psf COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/NaCl-H2O.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT NaCl-H2O - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 5 - TIMESTEP 0.5 - TEMPERATURE 298 - TEMP_TOL 10 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-3/NaCl.inp b/tests/Fist/regtest-3/NaCl.inp index 9f21ee44d7..d6629eb375 100644 --- a/tests/Fist/regtest-3/NaCl.inp +++ b/tests/Fist/regtest-3/NaCl.inp @@ -1,3 +1,29 @@ +&GLOBAL + PROJECT NaCl + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &PRINT + &ENERGY + &END ENERGY + &END PRINT + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD Fist &MM @@ -12,26 +38,26 @@ &END CHARGE &NONBONDED &BMHFT - map_atoms NA NA - atoms NA NA + ATOMS NA NA + MAP_ATOMS NA NA RCUT 10.0 &END BMHFT &BMHFT - map_atoms NA CL - atoms NA CL + ATOMS NA CL + MAP_ATOMS NA CL RCUT 10.0 &END BMHFT &BMHFT - map_atoms CL CL - atoms CL CL + ATOMS CL CL + MAP_ATOMS CL CL RCUT 10.0 &END BMHFT &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 40 O_SPLINE 6 &END EWALD @@ -42,35 +68,11 @@ ABC 22.480 22.480 22.480 &END CELL &TOPOLOGY - &GENERATE - BONDLENGTH_MAX [bohr] 6.5 - &END - COORD_FILE_NAME ../sample_pdb/NaCl.pdb COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/NaCl.pdb + &GENERATE + BONDLENGTH_MAX [bohr] 6.5 + &END GENERATE &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT NaCl - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &PRINT - &ENERGY - &END - &END - &END - &END MD -&END MOTION diff --git a/tests/Fist/regtest-3/ace_ala_nme-ambconn.inp b/tests/Fist/regtest-3/ace_ala_nme-ambconn.inp index a2a75ffb11..199a16a1c4 100644 --- a/tests/Fist/regtest-3/ace_ala_nme-ambconn.inp +++ b/tests/Fist/regtest-3/ace_ala_nme-ambconn.inp @@ -1,17 +1,35 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ace_ala_nme-ambconn + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 50 + &END GEO_OPT + &PRINT + &RESTART OFF + &END RESTART + &TRAJECTORY + &END TRAJECTORY + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/ace_ala_nme.2.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/ace_ala_nme.2.pot &SPLINE EMAX_SPLINE 1.0 - &END + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 29 &END EWALD &END POISSON @@ -20,37 +38,21 @@ &CELL ABC 50.0 50.0 50.0 &END CELL - &TOPOLOGY - CHARGE_BETA - CONN_FILE_NAME ../sample_top/ace_ala_nme.top - CONNECTIVITY AMBER - COORD_FILE_NAME ../sample_crd/ace_ala_nme.crd - COORDINATE CRD - &DUMP_PDB - &END - &DUMP_PSF - &END - &END TOPOLOGY &PRINT &TOPOLOGY_INFO AMBER_INFO - &END - &END + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CHARGE_BETA + CONNECTIVITY AMBER + CONN_FILE_NAME ../sample_top/ace_ala_nme.top + COORDINATE CRD + COORD_FILE_NAME ../sample_crd/ace_ala_nme.crd + &DUMP_PDB + &END DUMP_PDB + &DUMP_PSF + &END DUMP_PSF + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ace_ala_nme-ambconn - PRINT_LEVEL LOW - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 50 - &END - &PRINT - &TRAJECTORY - &END - &RESTART OFF - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-3/ace_ala_nme-amber.inp b/tests/Fist/regtest-3/ace_ala_nme-amber.inp index 3555a4c5ac..07c8d6f48a 100644 --- a/tests/Fist/regtest-3/ace_ala_nme-amber.inp +++ b/tests/Fist/regtest-3/ace_ala_nme-amber.inp @@ -1,62 +1,64 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ace_ala_nme-amber + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT + &PRINT + &RESTART OFF + &END RESTART + &TRAJECTORY + &END TRAJECTORY + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_top/ace_ala_nme.top - parmtype AMBER + PARMTYPE AMBER + PARM_FILE_NAME ../sample_top/ace_ala_nme.top &SPLINE EMAX_SPLINE 1.0 - &END + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 29 &END EWALD &END POISSON &PRINT &FF_INFO - &END + &END FF_INFO &FF_PARAMETER_FILE - &END - &END + &END FF_PARAMETER_FILE + &END PRINT &END MM &SUBSYS &CELL ABC 50.0 50.0 50.0 &END CELL - &TOPOLOGY - CHARGE_BETA - CONN_FILE_NAME ../sample_top/ace_ala_nme.top - CONNECTIVITY AMBER - COORD_FILE_NAME ../sample_crd/ace_ala_nme.crd - COORDINATE CRD - &DUMP_PDB - &END - &DUMP_PSF - &END - &END TOPOLOGY &PRINT &TOPOLOGY_INFO AMBER_INFO - &END - &END + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CHARGE_BETA + CONNECTIVITY AMBER + CONN_FILE_NAME ../sample_top/ace_ala_nme.top + COORDINATE CRD + COORD_FILE_NAME ../sample_crd/ace_ala_nme.crd + &DUMP_PDB + &END DUMP_PDB + &DUMP_PSF + &END DUMP_PSF + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ace_ala_nme-amber - PRINT_LEVEL LOW - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END - &PRINT - &TRAJECTORY - &END - &RESTART OFF - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-3/ace_ala_nme.inp b/tests/Fist/regtest-3/ace_ala_nme.inp index ab751b76ec..fdcf35882e 100644 --- a/tests/Fist/regtest-3/ace_ala_nme.inp +++ b/tests/Fist/regtest-3/ace_ala_nme.inp @@ -1,17 +1,35 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ace_ala_nme + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 50 + &END GEO_OPT + &PRINT + &RESTART OFF + &END RESTART + &TRAJECTORY + &END TRAJECTORY + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/ace_ala_nme.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/ace_ala_nme.pot &SPLINE EMAX_SPLINE 1.0 - &END + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 29 &END EWALD &END POISSON @@ -22,30 +40,14 @@ &END CELL &TOPOLOGY CHARGE_BETA - CONN_FILE_NAME ../sample_psf/ace_ala_nme.psf CONNECTIVITY PSF - COORD_FILE_NAME ../sample_crd/ace_ala_nme.crd + CONN_FILE_NAME ../sample_psf/ace_ala_nme.psf COORDINATE CRD + COORD_FILE_NAME ../sample_crd/ace_ala_nme.crd &DUMP_PDB - &END + &END DUMP_PDB &DUMP_PSF - &END + &END DUMP_PSF &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ace_ala_nme - PRINT_LEVEL LOW - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 50 - &END - &PRINT - &TRAJECTORY - &END - &RESTART OFF - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-3/agpt.inp b/tests/Fist/regtest-3/agpt.inp index 0c8f92db6a..2feb88c947 100644 --- a/tests/Fist/regtest-3/agpt.inp +++ b/tests/Fist/regtest-3/agpt.inp @@ -1,24 +1,41 @@ +&GLOBAL + PROJECT agpt + RUN_TYPE md +&END GLOBAL + +&MOTION + &GEO_OPT + MINIMIZER BFGS + &END GEO_OPT + &MD + ENSEMBLE NVE + STEPS 100 + TEMPERATURE 85.0 + TIMESTEP 5. + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &SPLINE - EPS_SPLINE 1.E-3 - &END &NONBONDED &EAM - atoms Ag Ag + ATOMS Ag Ag PARM_FILE_NAME ../EAM_LIB/Ag.pot &END EAM &EAM - atoms Pt Pt + ATOMS Pt Pt PARM_FILE_NAME ../EAM_LIB/Pt.pot &END EAM &EAM - atoms Ag Pt + ATOMS Ag Pt PARM_FILE_NAME ../EAM_LIB/PtAg.pot &END EAM &END NONBONDED + &SPLINE + EPS_SPLINE 1.E-3 + &END SPLINE &END FORCEFIELD &POISSON &EWALD @@ -31,55 +48,40 @@ ABC 7.206 7.206 7.206 &END CELL &COORD - Pt -3.602999926 -3.602999926 -3.602999926 - Ag -1.801499963 -1.801499963 -3.602999926 - Ag -1.801499963 -3.602999926 -1.801499963 - Ag -3.602999926 -1.801499963 -1.801499963 - Pt -3.602999926 -3.602999926 0.0000000000E+00 - Ag -1.801499963 -1.801499963 0.0000000000E+00 - Ag -1.801499963 -3.602999926 1.801499963 - Ag -3.602999926 -1.801499963 1.801499963 - Ag -3.602999926 0.0000000000E+00 -3.602999926 - Ag -1.801499963 1.801499963 -3.602999926 - Pt -1.801499963 0.0000000000E+00 -1.801499963 - Ag -3.602999926 1.801499963 -1.801499963 - Ag -3.602999926 0.0000000000E+00 0.0000000000E+00 - Pt -1.801499963 1.801499963 0.0000000000E+00 - Ag -1.801499963 0.0000000000E+00 1.801499963 - Ag -3.602999926 1.801499963 1.801499963 - Ag 0.0000000000E+00 -3.602999926 -3.602999926 - Pt 1.801499963 -1.801499963 -3.602999926 - Ag 1.801499963 -3.602999926 -1.801499963 - Ag 0.0000000000E+00 -1.801499963 -1.801499963 - Pt 0.0000000000E+00 -3.602999926 0.0000000000E+00 - Ag 1.801499963 -1.801499963 0.0000000000E+00 - Ag 1.801499963 -3.602999926 1.801499963 - Pt 0.0000000000E+00 -1.801499963 1.801499963 - Ag 0.0000000000E+00 0.0000000000E+00 -3.602999926 - Ag 1.801499963 1.801499963 -3.602999926 - Ag 1.801499963 0.0000000000E+00 -1.801499963 - Ag 0.0000000000E+00 1.801499963 -1.801499963 - Pt 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 - Ag 1.801499963 1.801499963 0.0000000000E+00 - Ag 1.801499963 0.0000000000E+00 1.801499963 - Ag 0.0000000000E+00 1.801499963 1.801499963 + Pt -3.602999926 -3.602999926 -3.602999926 + Ag -1.801499963 -1.801499963 -3.602999926 + Ag -1.801499963 -3.602999926 -1.801499963 + Ag -3.602999926 -1.801499963 -1.801499963 + Pt -3.602999926 -3.602999926 0.0000000000E+00 + Ag -1.801499963 -1.801499963 0.0000000000E+00 + Ag -1.801499963 -3.602999926 1.801499963 + Ag -3.602999926 -1.801499963 1.801499963 + Ag -3.602999926 0.0000000000E+00 -3.602999926 + Ag -1.801499963 1.801499963 -3.602999926 + Pt -1.801499963 0.0000000000E+00 -1.801499963 + Ag -3.602999926 1.801499963 -1.801499963 + Ag -3.602999926 0.0000000000E+00 0.0000000000E+00 + Pt -1.801499963 1.801499963 0.0000000000E+00 + Ag -1.801499963 0.0000000000E+00 1.801499963 + Ag -3.602999926 1.801499963 1.801499963 + Ag 0.0000000000E+00 -3.602999926 -3.602999926 + Pt 1.801499963 -1.801499963 -3.602999926 + Ag 1.801499963 -3.602999926 -1.801499963 + Ag 0.0000000000E+00 -1.801499963 -1.801499963 + Pt 0.0000000000E+00 -3.602999926 0.0000000000E+00 + Ag 1.801499963 -1.801499963 0.0000000000E+00 + Ag 1.801499963 -3.602999926 1.801499963 + Pt 0.0000000000E+00 -1.801499963 1.801499963 + Ag 0.0000000000E+00 0.0000000000E+00 -3.602999926 + Ag 1.801499963 1.801499963 -3.602999926 + Ag 1.801499963 0.0000000000E+00 -1.801499963 + Ag 0.0000000000E+00 1.801499963 -1.801499963 + Pt 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + Ag 1.801499963 1.801499963 0.0000000000E+00 + Ag 1.801499963 0.0000000000E+00 1.801499963 + Ag 0.0000000000E+00 1.801499963 1.801499963 &END COORD &TOPOLOGY &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT agpt - RUN_TYPE md -&END GLOBAL -&MOTION - &GEO_OPT - MINIMIZER BFGS - &END - &MD - ENSEMBLE NVE - STEPS 100 - TIMESTEP 5. - TEMPERATURE 85.0 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-3/al2o3-res.inp b/tests/Fist/regtest-3/al2o3-res.inp index 3ebe89e919..188d7639d3 100644 --- a/tests/Fist/regtest-3/al2o3-res.inp +++ b/tests/Fist/regtest-3/al2o3-res.inp @@ -1,7 +1,38 @@ -#CPQA DEPENDS al2o3.inp +&GLOBAL + PROJECT al2o3 + RUN_TYPE MD +&END GLOBAL +&EXT_RESTART + RESTART_FILE_NAME al2o3-1.restart +&END EXT_RESTART + +&MOTION + &MD + ENSEMBLE NPT_F + STEPS 18 + TEMPERATURE 298.0 + TIMESTEP 3. + &BAROSTAT + PRESSURE 0. + TIMECON 1000. + &END BAROSTAT + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 1 + MTS 2 + TIMECON 1000. + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + +#CPQA DEPENDS al2o3.inp &FORCE_EVAL METHOD FIST + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD &CHARGE @@ -14,22 +45,22 @@ &END CHARGE &NONBONDED &WILLIAMS - atoms AL AL A 2.518e14 + ATOMS AL AL B 10.925 C 20.13e5 RCUT 8.5 &END WILLIAMS &WILLIAMS - atoms AL O A 128.7e8 + ATOMS AL O B 8.35 C .005e6 RCUT 8.5 &END WILLIAMS &WILLIAMS - atoms O O A 1.136e7 + ATOMS O O B 2.76 C 2.023e6 RCUT 8.5 @@ -38,8 +69,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .368 + EWALD_TYPE spme GMAX 25 O_SPLINE 6 &END EWALD @@ -52,1286 +83,1256 @@ C 15.3881435611913 8.04313631389397 19.6199427770879 &END CELL &COORD - AL -18.8567449782927 -9.84653151159998 -6.72435609218356 - AL -15.9194522969308 -8.27705856544774 -2.73274193263499 - AL -12.7278506256738 -6.71785891856505 1.17410995244948 - AL -9.62675233277309 -5.09209733909407 4.98363349172688 - AL -6.57724683550403 -3.30884186179054 8.98644715075822 - AL -15.7572636476741 -5.59599757757724 -6.61298077049179 - AL -12.7408600480051 -3.93705085727587 -2.82817318798414 - AL -9.68900929875013 -2.45733796223791 1.07884789629429 - AL -6.64642818287584 -0.880734413461268 5.21149969256811 - AL -3.44028030066410 0.803608344422039 9.02295460035032 - AL -12.7793540438403 -1.39157568895529 -6.60571921804317 - AL -9.63589202563410 0.128780412642644 -2.63017166092483 - AL -6.66514177037503 1.87984662121615 1.22935473300399 - AL -3.58665988965592 3.42159310898384 5.17952295347728 - AL -0.358695376326726 5.07860079179356 9.00998158534702 - AL -9.77694667712087 2.77097438903564 -6.47899780935017 - AL -6.50319682812800 4.36909395530383 -2.58094778604565 - AL -3.63163049913835 6.03132659803368 1.21998542909763 - AL -0.462064446448078 7.57839272031221 5.13818379975200 - AL 2.64759384693808 9.26360044256153 9.10051514764514 - AL -6.63630400910596 7.09536631942721 -6.41863349867529 - AL -3.48804560272737 8.74007672449723 -2.58398489961907 - AL -0.380348122538093 10.3119607930211 1.18404637112672 - AL 2.71517557367351 11.9021249985532 5.33228049603172 - AL 5.70892848195978 13.5784607936613 9.15711237347086 - AL -13.6916928045163 -9.75078592910823 -6.75208739574750 - AL -10.5710197148808 -8.14092214234199 -2.72435681118305 - AL -7.60587456738934 -6.42194640386222 1.14331813376350 - AL -4.52948813808604 -4.96092852834580 5.03176623539416 - AL -1.37530973982536 -3.30139636392292 9.07022909889356 - AL -10.5387574679249 -5.59463036548268 -6.47779286374316 - AL -7.44438383750407 -3.88458336303317 -2.62227063487554 - AL -4.53030819386589 -2.33717877908856 1.31136756145883 - AL -1.43210021649247 -0.653504138678354 5.15402032428717 - AL 1.76003392375537 0.718074744112412 9.09034530884951 - AL -7.50775995628297 -1.26247349514084 -6.53318561710826 - AL -4.41375735547667 0.259780208351531 -2.72328342804664 - AL -1.39901300741582 1.89429398511191 1.33019883696562 - AL 1.78045858865788 3.52314250851563 5.14008197816500 - AL 4.74888018249912 5.14909492629626 9.22125316991469 - AL -4.41250588095482 2.97791984300187 -6.46755799222064 - AL -1.28137114673263 4.56781504264704 -2.55774571362517 - AL 1.72239350764846 6.10841794896976 1.22644329829380 - AL 4.86335357509316 7.80984329604204 5.21634580159613 - AL 7.89501925296789 9.33445094432541 9.25491051856208 - AL -1.44790833897537 7.30011504308242 -6.49147313295895 - AL 1.64869124079559 8.76017655525452 -2.53847161750318 - AL 4.80746437554888 10.3742258585039 1.42215109424088 - AL 7.92760319536220 12.1331077171664 5.34927786885006 - AL 10.9813232588325 13.7252899898327 9.36287029489174 - AL -8.48625912880814 -9.65675791742328 -6.53578160461756 - AL -5.34504922949086 -8.13317959475147 -2.71466014904029 - AL -2.26943486387811 -6.46460848761674 1.33538896001624 - AL 0.701558671845137 -4.83180609146109 5.23708175612279 - AL 3.88111518886098 -3.25250921444504 9.03883439666635 - AL -5.37559175230614 -5.43788466966063 -6.49228946720554 - AL -2.34580685697374 -3.84949879043826 -2.63586533012178 - AL 0.740237127828985 -2.31029484717205 1.38956232326792 - AL 3.73925391247495 -0.689168376977886 5.24710845145168 - AL 6.91128076423790 1.00704734530447 9.16253145985467 - AL -2.18242717570334 -1.33005951918982 -6.44418912786422 - AL 0.790024967179110 0.361849809672692 -2.41309954930273 - AL 3.84390596199325 1.99472441282047 1.33356600678708 - AL 6.94994663249818 3.61016640543621 5.38744066154359 - AL 9.95394753633428 5.32683903603191 9.25713462888950 - AL 0.843741950416219 2.98511091125382 -6.25686990985592 - AL 3.88443065084465 4.69376419950751 -2.36122041187160 - AL 6.97434008895110 6.33853597960306 1.42746284634823 - AL 9.99312262777554 7.95327352791701 5.35998126124119 - AL 13.1858048720883 9.35075055208385 9.15953396079636 - AL 3.94780170178608 7.29497045046477 -6.39522279787074 - AL 6.91003631167062 8.87842138725140 -2.35974277392239 - AL 10.0171963943442 10.5030027826352 1.63274735741214 - AL 13.1863710561635 12.1525933047557 5.46308319748880 - AL 16.1930866535363 13.7804975331315 9.34599704716959 - AL -3.18318005535618 -9.53650140428452 -6.48530457864604 - AL -6.258935169544433E-002 -7.92985731816279 -2.59012880960504 - AL 3.07550643679662 -6.40435301682026 1.38399168805212 - AL 5.97812258119242 -4.77764321634982 5.35188116441044 - AL 9.02999997970435 -3.16984172065015 9.23162741549511 - AL -0.203999599390623 -5.31445605633471 -6.53159225818209 - AL 2.93563284636735 -3.76189988490371 -2.47022884802085 - AL 5.97477058146006 -2.13605560253044 1.38470988886176 - AL 9.08433078788040 -0.467257693955432 5.31266498853590 - AL 12.2014045699307 1.17490563976889 9.24357526297960 - AL 3.04092684630035 -1.13185135120575 -6.40826926966693 - AL 6.02171302628201 0.521323254201167 -2.40175988415395 - AL 9.11180231922928 2.10679705339942 1.47662572712628 - AL 12.2598637024000 3.79321961435138 5.33273474895357 - AL 15.2688769641595 5.35287838304637 9.37348592707805 - AL 5.96645676768107 3.15406720302678 -6.34187331226398 - AL 9.22571115311006 4.75047376624181 -2.45671089288378 - AL 12.2267008530433 6.24491395413949 1.50759773381331 - AL 15.2429777043210 7.94202052041650 5.49375321197904 - AL 18.3162140768954 9.61426650872115 9.32649261264879 - AL 9.03746453904140 7.34128466338204 -6.31119217708046 - AL 12.2683464777634 9.00167115468364 -2.27561209459063 - AL 15.2347818548927 10.5564581187778 1.60776303269255 - AL 18.4070679818558 12.1288474762668 5.46787338551950 - AL 21.4588699071577 13.6618013025152 9.35994538850066 - AL 2.01677318430900 -9.52477165628964 -6.54786228502843 - AL 5.12462673089402 -7.87077180625063 -2.54253218123401 - AL 8.28426509957190 -6.30645885085599 1.37474953458054 - AL 11.2738364249774 -4.62677076580925 5.39153072008731 - AL 14.2697161034282 -2.98516687609473 9.26278783948074 - AL 5.13899025962829 -5.26211027723290 -6.37609043020268 - AL 8.26612265386773 -3.58025201640953 -2.43921384652431 - AL 11.2037041943006 -2.04841134546828 1.52671167757606 - AL 14.4656102447088 -0.417813923270989 5.30323106817535 - AL 17.3880646322165 1.20101173690869 9.29340012775569 - AL 8.24435422855474 -0.885124706386393 -6.37737906243557 - AL 11.2482604456748 0.625055007398072 -2.31528091278648 - AL 14.3175370912620 2.16090706584576 1.61675087055812 - AL 17.4630221864183 3.79593591147964 5.48800773624772 - AL 20.4668120444164 5.55260871158501 9.33303968105456 - AL 11.2649235644510 3.18216759414794 -6.25371414982563 - AL 14.3777081991899 4.96123498041314 -2.37687685461683 - AL 17.5204741552976 6.54196319521572 1.39689760837231 - AL 20.5240708842162 8.10825676943096 5.56556976129599 - AL 23.6055738810861 9.71568815882987 9.52913608925889 - AL 14.3490396355474 7.42436227761811 -6.33393267766421 - AL 17.4172202023037 9.20013243771331 -2.42813491638419 - AL 20.4826353822078 10.6767101212322 1.54144581228006 - AL 23.6414407611669 12.1524687991770 5.54779272370048 - AL 26.6848459506551 13.9695443336120 9.42495677182521 - AL -9.52460711075038 -4.95903907677994 -3.29435400472014 - AL -6.49568193628631 -3.45468644547827 0.496190734061470 - AL -3.51776230869867 -1.69885167935415 4.43795950848079 - AL -0.335961207400713 -0.118097962285009 8.25559801819507 - AL 2.73582967529662 1.42518042053289 12.3316941370627 - AL -6.51504136939373 -0.728114162572500 -3.29287219116354 - AL -3.44044467444396 0.805870399454007 0.663313318904731 - AL -0.321401374964893 2.45419808468930 4.47118363008710 - AL 2.72325903382968 3.96422512418567 8.44577695087403 - AL 5.82819845491078 5.63163544225666 12.3501625548462 - AL -3.25178980184636 3.54286178603750 -3.36683136956556 - AL -0.448773043090412 5.06091025796929 0.676441309959627 - AL 2.70939186566614 6.77643118149910 4.55546657749829 - AL 5.85578731106424 8.29764522338190 8.48345842153831 - AL 8.87817655068674 9.93961301536229 12.4911929626087 - AL -0.356339807984973 7.59002035157032 -3.26015164853128 - AL 2.79631348543787 9.29851109986913 0.652019904059701 - AL 5.96780585932247 10.9115396302587 4.60623181371048 - AL 8.97821669817613 12.6152950809752 8.61550269123715 - AL 11.9079607533334 14.2605382019983 12.5104002173755 - AL 2.80844045699296 11.9781764181186 -3.21656848743863 - AL 5.76703798407993 13.5612058417116 0.817631900967820 - AL 8.84482753246188 15.2374580008159 4.68612689135573 - AL 11.9984132841155 16.8295130252222 8.66114685824022 - AL 15.1287111598297 18.4641320955448 12.5142205934571 - AL -4.29437534147663 -4.95449068887870 -3.24354858731752 - AL -1.31376201684646 -3.32277912741753 0.605618929936097 - AL 1.70966985765909 -1.65867969659541 4.64045967154907 - AL 4.82079092416542 -0.123137888105956 8.48069758605845 - AL 7.95605675937303 1.55129453961075 12.3264507828181 - AL -1.22375082040949 -0.684737538245732 -3.21851031367175 - AL 1.77269476412914 0.931954050128872 0.666456646704314 - AL 4.97177928664675 2.50121100141775 4.59889697122714 - AL 7.96075225012725 4.19391022893162 8.42938755744290 - AL 11.0597685733347 5.86084354305408 12.3858246309217 - AL 1.85602628090297 3.69023839900511 -3.08171087074410 - AL 4.89780344055787 5.14738213795871 0.820788473626060 - AL 7.98888114117550 6.89119729337974 4.59068242264936 - AL 11.0957066839307 8.36476778933031 8.64454159971308 - AL 14.1488353279733 10.1389398753612 12.3868039913377 - AL 4.89462299075944 7.91008001380317 -3.11397348548128 - AL 8.01302199736778 9.42411347298266 0.781759357590788 - AL 11.0643110530813 11.1469665674076 4.84692403120239 - AL 14.1449411343203 12.6870129306479 8.63341547798043 - AL 17.2973452139931 14.1984013312248 12.6379716721475 - AL 8.05231691718829 12.0397362543629 -3.04952825598203 - AL 10.9890630804558 13.7074492477797 0.818767546708867 - AL 14.0758710829509 15.3108539539470 4.78649311145316 - AL 17.1941356433407 16.9285678605155 8.61481747912198 - AL 20.2887347052035 18.5339839856657 12.6098949691806 - AL 0.896563507663300 -4.77665252880479 -3.21603863895404 - AL 4.07042571958128 -3.21100294640479 0.622697369648429 - AL 7.12721226792657 -1.60180340881286 4.52917060917175 - AL 10.0929411340706 -5.116777461123956E-002 8.46410374927812 - AL 13.1737360459328 1.68529812569816 12.4558562505004 - AL 4.00991837206049 -0.564517453877392 -3.28905939316447 - AL 7.06119905655381 1.00873394453825 0.729609415196179 - AL 10.1669467715019 2.70599493051011 4.59667509547489 - AL 13.1363168255160 4.31803501231185 8.50924387506531 - AL 16.3113631566065 5.79511195778988 12.5980809710346 - AL 7.18476403698685 3.71748549979601 -3.05952448939316 - AL 10.1770346011892 5.19530526403483 0.759337323563938 - AL 13.1234773041127 7.01919379220546 4.64903394625878 - AL 16.2787633124782 8.54944162908517 8.59101349442954 - AL 19.2821482078669 10.1636231590508 12.5575430937477 - AL 10.1373145856972 8.01820556017568 -3.17035802563093 - AL 13.1791748530382 9.46537283838502 0.846470719745482 - AL 16.3629965732602 11.1473797058894 4.77216301313818 - AL 19.3443272281308 12.6528812532210 8.55091994846556 - AL 22.4192608875855 14.3560950066772 12.5249630593290 - AL 13.1547402880762 12.1562809574196 -2.92609234471507 - AL 16.3533460457656 13.7828369905428 0.991227454648675 - AL 19.3405271516964 15.3637907361237 4.94925781667540 - AL 22.4422568720482 17.0582766683208 8.77841884510334 - AL 25.5389603825076 18.6949294003876 12.7079706393892 - AL 6.18247780500397 -4.65623582691171 -3.20191912047969 - AL 9.17761595137368 -3.11355066513503 0.715382433732414 - AL 12.3234267758989 -1.44656583033013 4.66657117664103 - AL 15.3456504364797 0.165595021207410 8.60068030254200 - AL 18.4306966929449 1.79891578364459 12.5762111541559 - AL 9.16323317935247 -0.392741641571394 -3.07186119932640 - AL 12.2691781598228 1.17846120020276 0.798348213659104 - AL 15.4240962741339 2.70233142519928 4.75586528020358 - AL 18.5061914087864 4.30909359916424 8.64401027165008 - AL 21.5775577822685 6.04727884468505 12.5624862825494 - AL 12.3248617895858 3.80988401546946 -2.99814278758067 - AL 15.3921086341083 5.37836826954763 0.777311228054513 - AL 18.4127673405584 6.95829847890502 4.70592041782295 - AL 21.5859172349525 8.63710211341042 8.78320104264295 - AL 24.6843404400485 10.2792346341430 12.6903739274689 - AL 15.3176142415731 8.03767753261108 -3.10104056478298 - AL 18.3565542034772 9.76093379834472 0.865029232564779 - AL 21.6080241506805 11.1967427958956 4.75823235882569 - AL 24.6431053076284 12.8735116535859 8.74882100030291 - AL 27.6265680067778 14.6135861238680 12.6736298313454 - AL 18.5338933752154 12.3753997625206 -3.00991690773317 - AL 21.5332868043330 13.7932888915376 0.930241231279965 - AL 24.6664441354846 15.6228606676682 4.87192841768921 - AL 27.6748128494502 17.1821641616362 8.85523912032497 - AL 30.7844960695595 18.7890221517288 12.7226626054146 - AL 11.4867956401404 -4.65012388882691 -3.10857001176066 - AL 14.4209338223332 -3.00344970064234 0.865936496562940 - AL 17.5816351335741 -1.42175424626282 4.72415905046806 - AL 20.6834523288417 0.371369302268114 8.73196259458196 - AL 23.7070340765251 1.97541897066932 12.5421530289263 - AL 14.4433318062800 -0.341083019302798 -2.98726690806967 - AL 17.5167204817964 1.32932929103445 0.978896221715014 - AL 20.6282856831011 2.87402883584295 4.83283142053385 - AL 23.8060222248073 4.68093250556230 8.71467664455333 - AL 26.8049030444526 6.05519432520167 12.5395170599599 - AL 17.5654722571943 3.90292972775084 -2.99958668693963 - AL 20.5898009237968 5.49478463251190 0.886130967736925 - AL 23.6401881172705 7.08667664315387 4.82178567613098 - AL 26.8372959050577 8.57724339613805 8.74213553662921 - AL 29.9208760509699 10.2824243574790 12.6672278938155 - AL 20.6165451318448 8.11034448414390 -3.05852783998521 - AL 23.6705067119377 9.76771480090944 1.06397695694350 - AL 26.8451936432194 11.3711885877539 4.88670408517777 - AL 29.9487008048304 12.9142397646766 8.79896408942739 - AL 32.9503700842452 14.4168075476616 12.8457914407430 - AL 23.7909953181191 12.2529050101593 -2.79682440380695 - AL 26.8273540028879 14.0534518411900 1.09518803829668 - AL 29.8677301123826 15.6755463526631 4.99835197403641 - AL 32.9568817543869 17.2696708544047 8.94548172355631 - AL 35.9938758105932 18.8795216183346 12.9003720493798 - AL -15.2733850353700 -7.95428453671031 -5.45399120053493 - AL -12.2242131695971 -6.37992341539386 -1.50285956201994 - AL -9.15247325300049 -4.75211158285839 2.39177792195245 - AL -6.04421279905432 -3.16075770240730 6.42866609590320 - AL -3.03826372019320 -1.45464034906530 10.2435150720373 - AL -12.1557300172609 -3.71642366555864 -5.37058556776863 - AL -9.11348306075930 -2.13246077303416 -1.42234110168538 - AL -6.09705002236397 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5.71587009429604 5.89832127940889 + O 25.8928441229736 7.32879550998325 9.70439367923964 + O 16.5630714935260 5.14071662252960 -5.84679198129981 + O 19.6960321130956 6.86316251814095 -2.02543977075418 + O 22.7359199404192 8.38420338157538 1.99629650055938 + O 25.9348238318381 9.98438570464681 5.93777816521821 + O 28.9621280853243 11.5777487965337 9.76359925032339 + O 19.7495877042985 9.49760873062118 -5.64097860295642 + O 22.7747457646900 11.1216432485774 -1.90912109432728 + O 26.0146768219284 12.6903942989328 2.12276260737960 + O 28.9923400019182 14.3078878777305 6.09707164784333 + O 32.1142074888255 15.9816859391173 9.97054224993743 &END COORD &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - - PROJECT al2o3 - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NPT_F - STEPS 18 - TIMESTEP 3. - TEMPERATURE 298.0 - &BAROSTAT - PRESSURE 0. - TIMECON 1000. - &END BAROSTAT - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 1 - YOSHIDA 3 - TIMECON 1000. - MTS 2 - &END NOSE - &END - &END MD -&END MOTION -&EXT_RESTART - RESTART_FILE_NAME al2o3-1.restart -&END diff --git a/tests/Fist/regtest-3/al2o3.inp b/tests/Fist/regtest-3/al2o3.inp index 65392c228e..7aaa11cc41 100644 --- a/tests/Fist/regtest-3/al2o3.inp +++ b/tests/Fist/regtest-3/al2o3.inp @@ -1,6 +1,40 @@ +&GLOBAL + PROJECT al2o3 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NPT_F + STEPS 2 + TEMPERATURE 298.0 + TIMESTEP 3. + &BAROSTAT + PRESSURE 0. + TIMECON 1000. + &END BAROSTAT + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 1 + MTS 2 + TIMECON 1000. + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION &FORCE_EVAL METHOD FIST + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD &CHARGE @@ -13,22 +47,22 @@ &END CHARGE &NONBONDED &WILLIAMS - atoms AL AL A 2.518e14 + ATOMS AL AL B 10.925 C 20.13e5 RCUT 8.5 &END WILLIAMS &WILLIAMS - atoms AL O A 128.7e8 + ATOMS AL O B 8.35 C .005e6 RCUT 8.5 &END WILLIAMS &WILLIAMS - atoms O O A 1.136e7 + ATOMS O O B 2.76 C 2.023e6 RCUT 8.5 @@ -37,8 +71,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .368 + EWALD_TYPE spme GMAX 25 O_SPLINE 6 &END EWALD @@ -51,1290 +85,1256 @@ C 15.3881435611913 8.04313631389397 19.6199427770879 &END CELL &COORD - AL -18.8567449782927 -9.84653151159998 -6.72435609218356 - AL -15.9194522969308 -8.27705856544774 -2.73274193263499 - AL -12.7278506256738 -6.71785891856505 1.17410995244948 - AL -9.62675233277309 -5.09209733909407 4.98363349172688 - AL -6.57724683550403 -3.30884186179054 8.98644715075822 - AL -15.7572636476741 -5.59599757757724 -6.61298077049179 - AL -12.7408600480051 -3.93705085727587 -2.82817318798414 - AL -9.68900929875013 -2.45733796223791 1.07884789629429 - AL -6.64642818287584 -0.880734413461268 5.21149969256811 - AL -3.44028030066410 0.803608344422039 9.02295460035032 - AL -12.7793540438403 -1.39157568895529 -6.60571921804317 - AL -9.63589202563410 0.128780412642644 -2.63017166092483 - AL -6.66514177037503 1.87984662121615 1.22935473300399 - AL -3.58665988965592 3.42159310898384 5.17952295347728 - AL -0.358695376326726 5.07860079179356 9.00998158534702 - AL -9.77694667712087 2.77097438903564 -6.47899780935017 - AL -6.50319682812800 4.36909395530383 -2.58094778604565 - AL -3.63163049913835 6.03132659803368 1.21998542909763 - AL -0.462064446448078 7.57839272031221 5.13818379975200 - AL 2.64759384693808 9.26360044256153 9.10051514764514 - AL -6.63630400910596 7.09536631942721 -6.41863349867529 - AL -3.48804560272737 8.74007672449723 -2.58398489961907 - AL -0.380348122538093 10.3119607930211 1.18404637112672 - AL 2.71517557367351 11.9021249985532 5.33228049603172 - AL 5.70892848195978 13.5784607936613 9.15711237347086 - AL -13.6916928045163 -9.75078592910823 -6.75208739574750 - AL -10.5710197148808 -8.14092214234199 -2.72435681118305 - AL -7.60587456738934 -6.42194640386222 1.14331813376350 - AL -4.52948813808604 -4.96092852834580 5.03176623539416 - AL -1.37530973982536 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-2.53847161750318 - AL 4.80746437554888 10.3742258585039 1.42215109424088 - AL 7.92760319536220 12.1331077171664 5.34927786885006 - AL 10.9813232588325 13.7252899898327 9.36287029489174 - AL -8.48625912880814 -9.65675791742328 -6.53578160461756 - AL -5.34504922949086 -8.13317959475147 -2.71466014904029 - AL -2.26943486387811 -6.46460848761674 1.33538896001624 - AL 0.701558671845137 -4.83180609146109 5.23708175612279 - AL 3.88111518886098 -3.25250921444504 9.03883439666635 - AL -5.37559175230614 -5.43788466966063 -6.49228946720554 - AL -2.34580685697374 -3.84949879043826 -2.63586533012178 - AL 0.740237127828985 -2.31029484717205 1.38956232326792 - AL 3.73925391247495 -0.689168376977886 5.24710845145168 - AL 6.91128076423790 1.00704734530447 9.16253145985467 - AL -2.18242717570334 -1.33005951918982 -6.44418912786422 - AL 0.790024967179110 0.361849809672692 -2.41309954930273 - AL 3.84390596199325 1.99472441282047 1.33356600678708 - AL 6.94994663249818 3.61016640543621 5.38744066154359 - 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17.4580334800240 8.43753865151269 1.92052630141919 + O 20.6443664575225 9.85134775179011 5.94520031243361 + O 23.6492541174290 11.5755495586100 9.77738844935218 + O 14.4982381084709 9.40375203947226 -5.85917242621775 + O 17.5932813034140 11.0278399896196 -1.95177626044511 + O 20.6951480376374 12.5401326460178 2.06596146342636 + O 23.6472948492386 14.1068033889643 5.79623821412621 + O 26.7362838617825 15.7864003282071 9.92776704249779 + O 7.55083320774887 -7.52468638999878 -6.04325336746324 + O 10.5105053567689 -5.90618290645149 -2.10859928876528 + O 13.6658693707554 -4.37449072004993 1.95608895477144 + O 16.7662319564751 -2.78696325978311 5.84649026766966 + O 19.7100340323529 -0.996592923608543 9.65900970522607 + O 10.4406621868220 -3.30941660299894 -5.92342828980817 + O 13.4840826526316 -1.61084119720377 -2.05006898790218 + O 16.6052491412996 -8.160612972517800E-002 1.88188353353111 + O 19.6294686048682 1.58720924696053 5.84140430296391 + O 22.8883942840357 3.22028200971247 9.77278145523628 + O 13.6066685460131 0.936667699849960 -5.90269303026003 + O 16.6399105890130 2.54191084507942 -1.92791949784716 + O 19.6656437069588 4.21298160010098 1.96939226033310 + O 22.7777815309867 5.71587009429604 5.89832127940889 + O 25.8928441229736 7.32879550998325 9.70439367923964 + O 16.5630714935260 5.14071662252960 -5.84679198129981 + O 19.6960321130956 6.86316251814095 -2.02543977075418 + O 22.7359199404192 8.38420338157538 1.99629650055938 + O 25.9348238318381 9.98438570464681 5.93777816521821 + O 28.9621280853243 11.5777487965337 9.76359925032339 + O 19.7495877042985 9.49760873062118 -5.64097860295642 + O 22.7747457646900 11.1216432485774 -1.90912109432728 + O 26.0146768219284 12.6903942989328 2.12276260737960 + O 28.9923400019182 14.3078878777305 6.09707164784333 + O 32.1142074888255 15.9816859391173 9.97054224993743 &END COORD &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - - PROJECT al2o3 - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NPT_F - STEPS 2 - TIMESTEP 3. - TEMPERATURE 298.0 - &BAROSTAT - PRESSURE 0. - TIMECON 1000. - &END BAROSTAT - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 1 - YOSHIDA 3 - TIMECON 1000. - MTS 2 - &END NOSE - &END - &END MD - &PRINT - &RESTART - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-3/argon.inp b/tests/Fist/regtest-3/argon.inp index d2aa9f7b49..3688417cf4 100644 --- a/tests/Fist/regtest-3/argon.inp +++ b/tests/Fist/regtest-3/argon.inp @@ -1,88 +1,90 @@ -&FORCE_EVAL - METHOD FIST - &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 10.0 - R0_NB 0.3 - &END - &CHARGE - ATOM Ar - CHARGE 0.0 - &END - &NONBONDED - # &GENPOT - # atoms Ar Ar - # FUNCTION (1-exp(-x**2))/x - # VARIABLES x - # RCUT [angstrom] 7.0 - # &END GENPOT - &LENNARD-JONES - atoms Ar Ar - EPSILON 119.8 - SIGMA [angstrom] 3.4 - RCUT [angstrom] 7.0 - &END LENNARD-JONES - &END NONBONDED - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE none - &END EWALD - &END POISSON - &PRINT - &FF_INFO off - SPLINE_DATA - &END - &END - &END MM - &SUBSYS - &CELL - ABC 10.0 10.0 10.0 - &END CELL - &COORD - Ar 0.0000000000 0.0000000000 0.0000000000 - # Ar 2.3000000000 0.0000000000 0.0000000000 - Ar 3.90 0.0000000000 0.0000000000 - &END COORD - &TOPOLOGY - &END TOPOLOGY - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT argon - RUN_TYPE geo_opt + PROJECT argon + RUN_TYPE geo_opt &END GLOBAL + &MOTION - &GEO_OPT - TYPE TRANSITION_STATE - MAX_ITER 100 - OPTIMIZER CG - &CG - # MAX_STEEP_STEPS 20 - MAX_STEEP_STEPS 0 - &LINE_SEARCH - TYPE 2PNT - &END LINE_SEARCH - &END CG - &TRANSITION_STATE - METHOD DIMER - &DIMER - DR 0.0001 - ANGLE_TOLERANCE [deg] 0.1 - INTERPOLATE_GRADIENT - &ROT_OPT - OPTIMIZER CG - MAX_ITER 100 - &CG - # MAX_STEEP_STEPS 100 + &GEO_OPT + MAX_ITER 100 + OPTIMIZER CG + TYPE TRANSITION_STATE + &CG + # MAX_STEEP_STEPS 20 MAX_STEEP_STEPS 0 &LINE_SEARCH - TYPE 2PNT - &END - &END - &END - &END - &END - &END GEO_OPT + TYPE 2PNT + &END LINE_SEARCH + &END CG + &TRANSITION_STATE + METHOD DIMER + &DIMER + ANGLE_TOLERANCE [deg] 0.1 + DR 0.0001 + INTERPOLATE_GRADIENT + &ROT_OPT + MAX_ITER 100 + OPTIMIZER CG + &CG + # MAX_STEEP_STEPS 100 + MAX_STEEP_STEPS 0 + &LINE_SEARCH + TYPE 2PNT + &END LINE_SEARCH + &END CG + &END ROT_OPT + &END DIMER + &END TRANSITION_STATE + &END GEO_OPT &END MOTION + +&FORCE_EVAL + METHOD FIST + &MM + &FORCEFIELD + &CHARGE + ATOM Ar + CHARGE 0.0 + &END CHARGE + &NONBONDED + # &GENPOT + # atoms Ar Ar + # FUNCTION (1-exp(-x**2))/x + # VARIABLES x + # RCUT [angstrom] 7.0 + # &END GENPOT + &LENNARD-JONES + ATOMS Ar Ar + EPSILON 119.8 + RCUT [angstrom] 7.0 + SIGMA [angstrom] 3.4 + &END LENNARD-JONES + &END NONBONDED + &SPLINE + EMAX_SPLINE 10.0 + R0_NB 0.3 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + EWALD_TYPE none + &END EWALD + &END POISSON + &PRINT + &FF_INFO off + SPLINE_DATA + &END FF_INFO + &END PRINT + &END MM + &SUBSYS + &CELL + ABC 10.0 10.0 10.0 + &END CELL + &COORD + Ar 0.0000000000 0.0000000000 0.0000000000 + # Ar 2.3000000000 0.0000000000 0.0000000000 + Ar 3.90 0.0000000000 0.0000000000 + &END COORD + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-3/cu_eam_0.inp b/tests/Fist/regtest-3/cu_eam_0.inp index fae4cc100a..8e25176a46 100644 --- a/tests/Fist/regtest-3/cu_eam_0.inp +++ b/tests/Fist/regtest-3/cu_eam_0.inp @@ -1,16 +1,25 @@ +&GLOBAL + PROJECT cu_eam_0 + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG +&END DEBUG + &FORCE_EVAL METHOD FIST + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD - &SPLINE - EPS_SPLINE 1.E-6 - &END &NONBONDED &EAM - atoms Cu Cu + ATOMS Cu Cu PARM_FILE_NAME ../EAM_LIB/CU.pot &END EAM &END NONBONDED + &SPLINE + EPS_SPLINE 1.E-6 + &END SPLINE &END FORCEFIELD &POISSON &EWALD @@ -24,18 +33,11 @@ MULTIPLE_UNIT_CELL 1 1 1 &END CELL &COORD - Cu 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + Cu 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 &END COORD &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 CONNECTIVITY OFF + MULTIPLE_UNIT_CELL 1 1 1 &END TOPOLOGY &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PROJECT cu_eam_0 - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG -&END diff --git a/tests/Fist/regtest-3/cu_eam_1.inp b/tests/Fist/regtest-3/cu_eam_1.inp index c22b37a44d..7b3a8f564c 100644 --- a/tests/Fist/regtest-3/cu_eam_1.inp +++ b/tests/Fist/regtest-3/cu_eam_1.inp @@ -1,16 +1,30 @@ +&GLOBAL + PROJECT cu_eam_1 + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 5 + TEMPERATURE 85.0 + TIMESTEP 5. + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &SPLINE - EPS_SPLINE 1.E-6 - &END &NONBONDED &EAM - atoms Cu Cu + ATOMS Cu Cu PARM_FILE_NAME ../EAM_LIB/CU.pot &END EAM &END NONBONDED + &SPLINE + EPS_SPLINE 1.E-6 + &END SPLINE &END FORCEFIELD &POISSON &EWALD @@ -23,52 +37,40 @@ ABC 7.206 7.206 7.206 &END CELL &COORD - Cu -3.602999926 -3.602999926 -3.602999926 - Cu -1.801499963 -1.801499963 -3.602999926 - Cu -1.801499963 -3.602999926 -1.801499963 - Cu -3.602999926 -1.801499963 -1.801499963 - Cu -3.602999926 -3.602999926 0.0000000000E+00 - Cu -1.801499963 -1.801499963 0.0000000000E+00 - Cu -1.801499963 -3.602999926 1.801499963 - Cu -3.602999926 -1.801499963 1.801499963 - Cu -3.602999926 0.0000000000E+00 -3.602999926 - Cu -1.801499963 1.801499963 -3.602999926 - Cu -1.801499963 0.0000000000E+00 -1.801499963 - Cu -3.602999926 1.801499963 -1.801499963 - Cu -3.602999926 0.0000000000E+00 0.0000000000E+00 - Cu -1.801499963 1.801499963 0.0000000000E+00 - Cu -1.801499963 0.0000000000E+00 1.801499963 - Cu -3.602999926 1.801499963 1.801499963 - Cu 0.0000000000E+00 -3.602999926 -3.602999926 - Cu 1.801499963 -1.801499963 -3.602999926 - Cu 1.801499963 -3.602999926 -1.801499963 - Cu 0.0000000000E+00 -1.801499963 -1.801499963 - Cu 0.0000000000E+00 -3.602999926 0.0000000000E+00 - Cu 1.801499963 -1.801499963 0.0000000000E+00 - Cu 1.801499963 -3.602999926 1.801499963 - Cu 0.0000000000E+00 -1.801499963 1.801499963 - Cu 0.0000000000E+00 0.0000000000E+00 -3.602999926 - Cu 1.801499963 1.801499963 -3.602999926 - Cu 1.801499963 0.0000000000E+00 -1.801499963 - Cu 0.0000000000E+00 1.801499963 -1.801499963 - Cu 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 - Cu 1.801499963 1.801499963 0.0000000000E+00 - Cu 1.801499963 0.0000000000E+00 1.801499963 - Cu 0.0000000000E+00 1.801499963 1.801499963 + Cu -3.602999926 -3.602999926 -3.602999926 + Cu -1.801499963 -1.801499963 -3.602999926 + Cu -1.801499963 -3.602999926 -1.801499963 + Cu -3.602999926 -1.801499963 -1.801499963 + Cu -3.602999926 -3.602999926 0.0000000000E+00 + Cu -1.801499963 -1.801499963 0.0000000000E+00 + Cu -1.801499963 -3.602999926 1.801499963 + Cu -3.602999926 -1.801499963 1.801499963 + Cu -3.602999926 0.0000000000E+00 -3.602999926 + Cu -1.801499963 1.801499963 -3.602999926 + Cu -1.801499963 0.0000000000E+00 -1.801499963 + Cu -3.602999926 1.801499963 -1.801499963 + Cu -3.602999926 0.0000000000E+00 0.0000000000E+00 + Cu -1.801499963 1.801499963 0.0000000000E+00 + Cu -1.801499963 0.0000000000E+00 1.801499963 + Cu -3.602999926 1.801499963 1.801499963 + Cu 0.0000000000E+00 -3.602999926 -3.602999926 + Cu 1.801499963 -1.801499963 -3.602999926 + Cu 1.801499963 -3.602999926 -1.801499963 + Cu 0.0000000000E+00 -1.801499963 -1.801499963 + Cu 0.0000000000E+00 -3.602999926 0.0000000000E+00 + Cu 1.801499963 -1.801499963 0.0000000000E+00 + Cu 1.801499963 -3.602999926 1.801499963 + Cu 0.0000000000E+00 -1.801499963 1.801499963 + Cu 0.0000000000E+00 0.0000000000E+00 -3.602999926 + Cu 1.801499963 1.801499963 -3.602999926 + Cu 1.801499963 0.0000000000E+00 -1.801499963 + Cu 0.0000000000E+00 1.801499963 -1.801499963 + Cu 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + Cu 1.801499963 1.801499963 0.0000000000E+00 + Cu 1.801499963 0.0000000000E+00 1.801499963 + Cu 0.0000000000E+00 1.801499963 1.801499963 &END COORD &TOPOLOGY &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT cu_eam_1 - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 5 - TIMESTEP 5. - TEMPERATURE 85.0 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-3/cu_eam_2.inp b/tests/Fist/regtest-3/cu_eam_2.inp index 42fc1e4c58..48849875ac 100644 --- a/tests/Fist/regtest-3/cu_eam_2.inp +++ b/tests/Fist/regtest-3/cu_eam_2.inp @@ -1,16 +1,37 @@ +&GLOBAL + PROJECT cu_eam_2 + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NPT_I + STEPS 5 + TEMPERATURE 85.0 + TIMESTEP 5. + &BAROSTAT + &END BAROSTAT + &THERMOSTAT + &NOSE + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD - &SPLINE - EPS_SPLINE 1.E-6 - &END &NONBONDED &EAM - atoms Cu Cu + ATOMS Cu Cu PARM_FILE_NAME ../EAM_LIB/CU.pot &END EAM &END NONBONDED + &SPLINE + EPS_SPLINE 1.E-6 + &END SPLINE &END FORCEFIELD &POISSON &EWALD @@ -23,59 +44,40 @@ ABC 7.206 7.206 7.206 &END CELL &COORD - Cu -3.602999926 -3.602999926 -3.602999926 - Cu -1.801499963 -1.801499963 -3.602999926 - Cu -1.801499963 -3.602999926 -1.801499963 - Cu -3.602999926 -1.801499963 -1.801499963 - Cu -3.602999926 -3.602999926 0.0000000000E+00 - Cu -1.801499963 -1.801499963 0.0000000000E+00 - Cu -1.801499963 -3.602999926 1.801499963 - Cu -3.602999926 -1.801499963 1.801499963 - Cu -3.602999926 0.0000000000E+00 -3.602999926 - Cu -1.801499963 1.801499963 -3.602999926 - Cu -1.801499963 0.0000000000E+00 -1.801499963 - Cu -3.602999926 1.801499963 -1.801499963 - Cu -3.602999926 0.0000000000E+00 0.0000000000E+00 - Cu -1.801499963 1.801499963 0.0000000000E+00 - Cu -1.801499963 0.0000000000E+00 1.801499963 - Cu -3.602999926 1.801499963 1.801499963 - Cu 0.0000000000E+00 -3.602999926 -3.602999926 - Cu 1.801499963 -1.801499963 -3.602999926 - Cu 1.801499963 -3.602999926 -1.801499963 - Cu 0.0000000000E+00 -1.801499963 -1.801499963 - Cu 0.0000000000E+00 -3.602999926 0.0000000000E+00 - Cu 1.801499963 -1.801499963 0.0000000000E+00 - Cu 1.801499963 -3.602999926 1.801499963 - Cu 0.0000000000E+00 -1.801499963 1.801499963 - Cu 0.0000000000E+00 0.0000000000E+00 -3.602999926 - Cu 1.801499963 1.801499963 -3.602999926 - Cu 1.801499963 0.0000000000E+00 -1.801499963 - Cu 0.0000000000E+00 1.801499963 -1.801499963 - Cu 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 - Cu 1.801499963 1.801499963 0.0000000000E+00 - Cu 1.801499963 0.0000000000E+00 1.801499963 - Cu 0.0000000000E+00 1.801499963 1.801499963 + Cu -3.602999926 -3.602999926 -3.602999926 + Cu -1.801499963 -1.801499963 -3.602999926 + Cu -1.801499963 -3.602999926 -1.801499963 + Cu -3.602999926 -1.801499963 -1.801499963 + Cu -3.602999926 -3.602999926 0.0000000000E+00 + Cu -1.801499963 -1.801499963 0.0000000000E+00 + Cu -1.801499963 -3.602999926 1.801499963 + Cu -3.602999926 -1.801499963 1.801499963 + Cu -3.602999926 0.0000000000E+00 -3.602999926 + Cu -1.801499963 1.801499963 -3.602999926 + Cu -1.801499963 0.0000000000E+00 -1.801499963 + Cu -3.602999926 1.801499963 -1.801499963 + Cu -3.602999926 0.0000000000E+00 0.0000000000E+00 + Cu -1.801499963 1.801499963 0.0000000000E+00 + Cu -1.801499963 0.0000000000E+00 1.801499963 + Cu -3.602999926 1.801499963 1.801499963 + Cu 0.0000000000E+00 -3.602999926 -3.602999926 + Cu 1.801499963 -1.801499963 -3.602999926 + Cu 1.801499963 -3.602999926 -1.801499963 + Cu 0.0000000000E+00 -1.801499963 -1.801499963 + Cu 0.0000000000E+00 -3.602999926 0.0000000000E+00 + Cu 1.801499963 -1.801499963 0.0000000000E+00 + Cu 1.801499963 -3.602999926 1.801499963 + Cu 0.0000000000E+00 -1.801499963 1.801499963 + Cu 0.0000000000E+00 0.0000000000E+00 -3.602999926 + Cu 1.801499963 1.801499963 -3.602999926 + Cu 1.801499963 0.0000000000E+00 -1.801499963 + Cu 0.0000000000E+00 1.801499963 -1.801499963 + Cu 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + Cu 1.801499963 1.801499963 0.0000000000E+00 + Cu 1.801499963 0.0000000000E+00 1.801499963 + Cu 0.0000000000E+00 1.801499963 1.801499963 &END COORD &TOPOLOGY &END TOPOLOGY &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PROJECT cu_eam_2 - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NPT_I - STEPS 5 - TIMESTEP 5. - TEMPERATURE 85.0 - &BAROSTAT - &END - &THERMOSTAT - &NOSE - &END - &END - &END MD -&END MOTION diff --git a/tests/Fist/regtest-3/cu_eam_3.inp b/tests/Fist/regtest-3/cu_eam_3.inp index 64489c685a..fa2e3fe263 100644 --- a/tests/Fist/regtest-3/cu_eam_3.inp +++ b/tests/Fist/regtest-3/cu_eam_3.inp @@ -1,70 +1,71 @@ -&FORCE_EVAL - METHOD FIST - &PRINT - &FORCES - &EACH - &END - &END FORCES - &END PRINT - &MM - &FORCEFIELD - &SPLINE - EPS_SPLINE 1.0E-6 - &END - &CHARGE - ATOM Cu - CHARGE 0.0 - &END CHARGE - &CHARGE - ATOM JKL - CHARGE 0.0 - &END CHARGE - &NONBONDED - &EAM - atoms Cu Cu - PARM_FILE_NAME ../EAM_LIB/CU.pot - &END EAM - &EAM - atoms JKL Cu - PARM_FILE_NAME ../EAM_LIB/CU.pot - &END EAM - &EAM - atoms JKL JKL - PARM_FILE_NAME ../EAM_LIB/CU.pot - &END EAM - &END NONBONDED - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE none - &END EWALD - &END POISSON - &PRINT - &FF_INFO off - SPLINE_DATA - SPLINE_INFO - &END FF_INFO - &END PRINT - &END MM - &SUBSYS - &CELL - ABC 40.764229 39.715716 70. - &END CELL - &COORD - JKL 36.6080047735 36.2811167970 4.6331919138 - CU -2.8820605829 -2.6986296084 6.7140672782 - &END - &TOPOLOGY - CONNECTIVITY OFF - &END TOPOLOGY - &KIND JKL - ELEMENT CU - MASS 99999999 - &END - &END SUBSYS -&END &GLOBAL - PROJECT cu_eam_3 - PRINT_LEVEL HIGH - RUN_TYPE ENERGY_FORCE + PRINT_LEVEL HIGH + PROJECT cu_eam_3 + RUN_TYPE ENERGY_FORCE &END GLOBAL + +&FORCE_EVAL + METHOD FIST + &MM + &FORCEFIELD + &CHARGE + ATOM Cu + CHARGE 0.0 + &END CHARGE + &CHARGE + ATOM JKL + CHARGE 0.0 + &END CHARGE + &NONBONDED + &EAM + ATOMS Cu Cu + PARM_FILE_NAME ../EAM_LIB/CU.pot + &END EAM + &EAM + ATOMS JKL Cu + PARM_FILE_NAME ../EAM_LIB/CU.pot + &END EAM + &EAM + ATOMS JKL JKL + PARM_FILE_NAME ../EAM_LIB/CU.pot + &END EAM + &END NONBONDED + &SPLINE + EPS_SPLINE 1.0E-6 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + EWALD_TYPE none + &END EWALD + &END POISSON + &PRINT + &FF_INFO off + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM + &PRINT + &FORCES + &EACH + &END EACH + &END FORCES + &END PRINT + &SUBSYS + &CELL + ABC 40.764229 39.715716 70. + &END CELL + &COORD + JKL 36.6080047735 36.2811167970 4.6331919138 + CU -2.8820605829 -2.6986296084 6.7140672782 + &END COORD + &KIND JKL + ELEMENT CU + MASS 99999999 + &END KIND + &TOPOLOGY + CONNECTIVITY OFF + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-3/dmpoh.inp b/tests/Fist/regtest-3/dmpoh.inp index e197f54582..f617d61979 100644 --- a/tests/Fist/regtest-3/dmpoh.inp +++ b/tests/Fist/regtest-3/dmpoh.inp @@ -1,41 +1,39 @@ @SET TOP ../sample_top/dmpoh_vacuum.atop @SET RST ../sample_crd/dmpoh.rst - @SET CELLA 50.0 @SET CELLB 50.0 @SET CELLC 50.0 - &GLOBAL - PROJECT dmpoh - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL HIGH + PRINT_LEVEL HIGH + PROJECT dmpoh + RUN_TYPE ENERGY_FORCE &END GLOBAL &FORCE_EVAL - METHOD FIST - &MM - &FORCEFIELD - PARMTYPE AMBER - PARM_FILE_NAME $TOP - VDW_SCALE14 0.5 - EI_SCALE14 0.8333333 - SHIFT_CUTOFF .FALSE. - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE NONE - &END EWALD - &END POISSON - &END MM - &SUBSYS - &CELL - ABC $CELLA $CELLB $CELLC - &END CELL - &TOPOLOGY - CONN_FILE_FORMAT AMBER - CONN_FILE_NAME $TOP - COORD_FILE_FORMAT CRD - COORD_FILE_NAME $RST - &END TOPOLOGY - &END SUBSYS + METHOD FIST + &MM + &FORCEFIELD + EI_SCALE14 0.8333333 + PARMTYPE AMBER + PARM_FILE_NAME $TOP + SHIFT_CUTOFF .FALSE. + VDW_SCALE14 0.5 + &END FORCEFIELD + &POISSON + &EWALD + EWALD_TYPE NONE + &END EWALD + &END POISSON + &END MM + &SUBSYS + &CELL + ABC $CELLA $CELLB $CELLC + &END CELL + &TOPOLOGY + CONN_FILE_FORMAT AMBER + CONN_FILE_NAME $TOP + COORD_FILE_FORMAT CRD + COORD_FILE_NAME $RST + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-3/fli_nopol_small1.inp b/tests/Fist/regtest-3/fli_nopol_small1.inp index 5c65a8b278..58897299a9 100644 --- a/tests/Fist/regtest-3/fli_nopol_small1.inp +++ b/tests/Fist/regtest-3/fli_nopol_small1.inp @@ -1,80 +1,81 @@ &GLOBAL - PROJECT fli_nopol_small1 - PREFERRED_FFT_LIBRARY FFTW + PREFERRED_FFT_LIBRARY FFTW PRINT_LEVEL LOW PROGRAM_NAME CP2K + PROJECT fli_nopol_small1 RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL - METHOD FIST - &MM - &FORCEFIELD - &SPLINE - R0_NB 0.1 - EMAX_SPLINE 20.0 - &END SPLINE - &NONBONDED + METHOD FIST + &MM + &FORCEFIELD + &CHARGE + ATOM F + CHARGE 0.0000 + &END CHARGE + &CHARGE + ATOM Li + CHARGE 0.000 + &END CHARGE + &NONBONDED &BMHFTD - atoms F F A 181.8373 + ATOMS F F B 4.2833 + BD 3.59048 C 0.329381 D 0.922357 - BD 3.59048 RCUT 9.36643 &END BMHFTD &BMHFTD - atoms Li F A 20.4158478 + ATOMS Li F B 3.87854 + BD 0.0 C 0.0 D 0.0 - BD 0.0 RCUT 9.36643 &END BMHFTD &BMHFTD - atoms Li Li A 195.910854 + ATOMS Li Li B 8.03542 + BD 0.0 C 0.0 D 0.0 - BD 0.0 RCUT 9.36643 &END BMHFTD - &END NONBONDED - &CHARGE - atom F - CHARGE 0.0000 - &END CHARGE - &CHARGE - atom Li - CHARGE 0.000 - &END CHARGE - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - GMAX 7 - &END EWALD + &END NONBONDED + &SPLINE + EMAX_SPLINE 20.0 + R0_NB 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + GMAX 7 + &END EWALD &END POISSON &END MM - &SUBSYS + &SUBSYS &CELL ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL &COORD - F 0.0 0.0 0.0 - Li 0.0 0.0 0.5 + F 0.0 0.0 0.0 + Li 0.0 0.0 0.5 &END COORD &KIND F ELEMENT F - MASS 18.99840 + MASS 18.99840 &END KIND &KIND Li ELEMENT Li - MASS 6.941 + MASS 6.941 &END KIND - &END SUBSYS - &END FORCE_EVAL + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-3/fli_nopol_small2.inp b/tests/Fist/regtest-3/fli_nopol_small2.inp index bad99dce9c..8900b73c9a 100644 --- a/tests/Fist/regtest-3/fli_nopol_small2.inp +++ b/tests/Fist/regtest-3/fli_nopol_small2.inp @@ -1,80 +1,81 @@ &GLOBAL - PROJECT fli_nopol_small2 - PREFERRED_FFT_LIBRARY FFTW + PREFERRED_FFT_LIBRARY FFTW PRINT_LEVEL LOW PROGRAM_NAME CP2K + PROJECT fli_nopol_small2 RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL - METHOD FIST - &MM - &FORCEFIELD - &SPLINE - R0_NB 0.1 - EMAX_SPLINE 20.0 - &END SPLINE - &NONBONDED + METHOD FIST + &MM + &FORCEFIELD + &CHARGE + ATOM F + CHARGE 0.0000 + &END CHARGE + &CHARGE + ATOM Li + CHARGE 0.000 + &END CHARGE + &NONBONDED &BMHFTD - atoms F F A 181.8373 + ATOMS F F B 4.2833 + BD 3.59048 C 0.329381 D 0.922357 - BD 3.59048 RCUT 9.36643 &END BMHFTD &BMHFTD - atoms Li F A 20.4158478 + ATOMS Li F B 3.87854 + BD 0.0 C 0.0 D 0.0 - BD 0.0 RCUT 9.36643 &END BMHFTD &BMHFTD - atoms Li Li A 195.910854 + ATOMS Li Li B 8.03542 + BD 0.0 C 0.0 D 0.0 - BD 0.0 RCUT 9.36643 &END BMHFTD - &END NONBONDED - &CHARGE - atom F - CHARGE 0.0000 - &END CHARGE - &CHARGE - atom Li - CHARGE 0.000 - &END CHARGE - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - GMAX 7 - &END EWALD + &END NONBONDED + &SPLINE + EMAX_SPLINE 20.0 + R0_NB 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + GMAX 7 + &END EWALD &END POISSON &END MM - &SUBSYS + &SUBSYS &CELL ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL &COORD - F 0.0 0.0 0.0 - Li 0.0 0.0 2.0 + F 0.0 0.0 0.0 + Li 0.0 0.0 2.0 &END COORD &KIND F ELEMENT F - MASS 18.99840 + MASS 18.99840 &END KIND &KIND Li ELEMENT Li - MASS 6.941 + MASS 6.941 &END KIND - &END SUBSYS - &END FORCE_EVAL + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-3/fli_nopol_small3.inp b/tests/Fist/regtest-3/fli_nopol_small3.inp index 5bb13ffcf3..86658d6e9a 100644 --- a/tests/Fist/regtest-3/fli_nopol_small3.inp +++ b/tests/Fist/regtest-3/fli_nopol_small3.inp @@ -1,80 +1,81 @@ &GLOBAL - PROJECT fli_nopol_small3 - PREFERRED_FFT_LIBRARY FFTW + PREFERRED_FFT_LIBRARY FFTW PRINT_LEVEL LOW PROGRAM_NAME CP2K + PROJECT fli_nopol_small3 RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL - METHOD FIST - &MM - &FORCEFIELD - &SPLINE - R0_NB 0.1 - EMAX_SPLINE 20.0 - &END SPLINE - &NONBONDED + METHOD FIST + &MM + &FORCEFIELD + &CHARGE + ATOM F + CHARGE 0.0000 + &END CHARGE + &CHARGE + ATOM Li + CHARGE 0.000 + &END CHARGE + &NONBONDED &BMHFTD - atoms F F A 181.8373 + ATOMS F F B 4.2833 + BD 3.59048 C 0.329381 D 0.922357 - BD 3.59048 RCUT 9.36643 &END BMHFTD &BMHFTD - atoms Li F A 20.4158478 + ATOMS Li F B 3.87854 + BD 0.0 C 0.0 D 0.0 - BD 0.0 RCUT 9.36643 &END BMHFTD &BMHFTD - atoms Li Li A 195.910854 + ATOMS Li Li B 8.03542 + BD 0.0 C 0.0 D 0.0 - BD 0.0 RCUT 9.36643 &END BMHFTD - &END NONBONDED - &CHARGE - atom F - CHARGE 0.0000 - &END CHARGE - &CHARGE - atom Li - CHARGE 0.000 - &END CHARGE - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - GMAX 7 - &END EWALD + &END NONBONDED + &SPLINE + EMAX_SPLINE 20.0 + R0_NB 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + GMAX 7 + &END EWALD &END POISSON &END MM - &SUBSYS + &SUBSYS &CELL ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL &COORD - F 0.0 0.0 0.0 - Li 0.0 0.0 4.0 + F 0.0 0.0 0.0 + Li 0.0 0.0 4.0 &END COORD &KIND F ELEMENT F - MASS 18.99840 + MASS 18.99840 &END KIND &KIND Li ELEMENT Li - MASS 6.941 + MASS 6.941 &END KIND - &END SUBSYS - &END FORCE_EVAL + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-3/flibe_nopol.inp b/tests/Fist/regtest-3/flibe_nopol.inp index ad503a53da..811f81eeb8 100644 --- a/tests/Fist/regtest-3/flibe_nopol.inp +++ b/tests/Fist/regtest-3/flibe_nopol.inp @@ -1,152 +1,154 @@ - &GLOBAL +&GLOBAL + BLACS_GRID SQUARE + PREFERRED_FFT_LIBRARY FFTW + PRINT_LEVEL LOW + PROGRAM_NAME CP2K PROJECT flibe_nopol - BLACS_GRID SQUARE - PREFERRED_FFT_LIBRARY FFTW - PRINT_LEVEL LOW - PROGRAM_NAME CP2K - RUN_TYPE MD - &END GLOBAL - &MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 0.5 - TEMPERATURE 1200.0 - TEMP_TOL 100 - &END MD - &PRINT - &TRAJECTORY LOW - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES LOW - &EACH - MD 1 - &END EACH - &END VELOCITIES - &FORCES - &EACH - MD 1 - &END EACH - &END FORCES - &END PRINT - &END MOTION + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 1200.0 + TEMP_TOL 100 + TIMESTEP 0.5 + &END MD + &PRINT + &FORCES + &EACH + MD 1 + &END EACH + &END FORCES + &TRAJECTORY LOW + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES LOW + &EACH + MD 1 + &END EACH + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL - METHOD FIST - &MM - &FORCEFIELD - &SPLINE - R0_NB 0.1 - EMAX_SPLINE 20.0 - &END SPLINE - &NONBONDED + METHOD FIST + &MM + &FORCEFIELD + &CHARGE + ATOM F + CHARGE 0.0 + &END CHARGE + &CHARGE + ATOM Be + CHARGE 0.0 + &END CHARGE + &CHARGE + ATOM Li + CHARGE 0.0 + &END CHARGE + &NONBONDED &BMHFTD - atoms F F A 181.8373 + ATOMS F F B 4.2833 + BD 3.59048 C 0.329381 D 0.922357 - BD 3.59048 RCUT 9.36643 &END BMHFTD &BMHFTD - atoms Be F A 41.71686 + ATOMS Be F B 4.25909 + BD 0.0 C 0.0 D 0.0 - BD 0.0 RCUT 9.36643 &END BMHFTD &BMHFTD - atoms Li F A 20.4158478 + ATOMS Li F B 3.87854 + BD 0.0 C 0.0 D 0.0 - BD 0.0 RCUT 9.36643 &END BMHFTD &BMHFTD - atoms Be Be A 106.163668 + ATOMS Be Be B 7.452 + BD 0.0 C 0.0 D 0.0 - BD 0.0 RCUT 9.36643 &END BMHFTD &BMHFTD - atoms Be Li A 0.0 + ATOMS Be Li B 1.0 + BD 0.0 C 0.0 D 0.0 - BD 0.0 RCUT 9.36643 &END BMHFTD &BMHFTD - atoms Li Li A 195.910854 + ATOMS Li Li B 8.03542 + BD 0.0 C 0.0 D 0.0 - BD 0.0 RCUT 9.36643 &END BMHFTD - &END NONBONDED - &CHARGE - atom F - CHARGE 0.0 - &END CHARGE - &CHARGE - atom Be - CHARGE 0.0 - &END CHARGE - &CHARGE - atom Li - CHARGE 0.0 - &END CHARGE - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE EWALD - ALPHA 0.316 - GMAX 7 - O_SPLINE 6 - &END EWALD + &END NONBONDED + &SPLINE + EMAX_SPLINE 20.0 + R0_NB 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.316 + EWALD_TYPE EWALD + GMAX 7 + O_SPLINE 6 + &END EWALD &END POISSON &END MM - &SUBSYS + &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - F 0.1070207770 4.7805803378 4.2319187284 - F -0.4452193764 9.2664540536 -4.8366328290 - F 7.3827842755 -0.7244458144 7.8413127339 - F -3.1470062918 0.6662785537 -0.8553166496 - F 8.6031113587 2.2277338600 2.5593342094 - F 5.8243778395 -4.2288145862 -2.1365686153 - Be 4.2898323382 13.3460656398 6.7977248002 - Be 4.4133437935 -0.3198192029 -3.3756731913 - Li 10.2291563003 6.4894116478 13.1249780628 - Li -14.1619614361 -7.0206696349 13.2855175234 + F 0.1070207770 4.7805803378 4.2319187284 + F -0.4452193764 9.2664540536 -4.8366328290 + F 7.3827842755 -0.7244458144 7.8413127339 + F -3.1470062918 0.6662785537 -0.8553166496 + F 8.6031113587 2.2277338600 2.5593342094 + F 5.8243778395 -4.2288145862 -2.1365686153 + Be 4.2898323382 13.3460656398 6.7977248002 + Be 4.4133437935 -0.3198192029 -3.3756731913 + Li 10.2291563003 6.4894116478 13.1249780628 + Li -14.1619614361 -7.0206696349 13.2855175234 &END COORD &KIND F ELEMENT F - MASS 18.99840 + MASS 18.99840 &END KIND &KIND Be ELEMENT Be - MASS 9.01218 + MASS 9.01218 &END KIND &KIND Li ELEMENT Li - MASS 6.941 + MASS 6.941 &END KIND - &END SUBSYS - &END FORCE_EVAL + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-3/nh3_4x6.inp b/tests/Fist/regtest-3/nh3_4x6.inp index 047c4c2381..1b733681e0 100644 --- a/tests/Fist/regtest-3/nh3_4x6.inp +++ b/tests/Fist/regtest-3/nh3_4x6.inp @@ -1,12 +1,40 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT nh3_4x6 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &G4X6 + ATOMS 1 2 3 4 + DISTANCES 1.9275 1.9275 1.9275 3.1483 3.1483 3.1483 + MOLECULE 1 + &END G4X6 + &END CONSTRAINT + &MD + ENSEMBLE NVT + STEPS 5 + TEMPERATURE 298 + TIMESTEP 2.5 + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 1 + MTS 2 + TIMECON 500 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &spline - rcut_nb 6.9 - &end - parm_file_name ../sample_pot/charmm.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/charmm.pot &CHARGE ATOM NH3 CHARGE -1.14 @@ -15,11 +43,14 @@ ATOM HC CHARGE 0.38 &END CHARGE + &SPLINE + RCUT_NB 6.9 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .5 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON @@ -29,37 +60,8 @@ ABC 13.858 13.858 13.858 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/NH3.pdb COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/NH3.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT nh3_4x6 - PRINT_LEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G4X6 - DISTANCES 1.9275 1.9275 1.9275 3.1483 3.1483 3.1483 - MOLECULE 1 - ATOMS 1 2 3 4 - &END G4X6 - &END CONSTRAINT - &MD - ENSEMBLE NVT - STEPS 5 - TIMESTEP 2.5 - TEMPERATURE 298 - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 1 - YOSHIDA 3 - TIMECON 500 - MTS 2 - &END NOSE - &END - &END MD -&END MOTION diff --git a/tests/Fist/regtest-3/nh3_4x6_npt.inp b/tests/Fist/regtest-3/nh3_4x6_npt.inp index b32b107ff1..af0fe9b920 100644 --- a/tests/Fist/regtest-3/nh3_4x6_npt.inp +++ b/tests/Fist/regtest-3/nh3_4x6_npt.inp @@ -1,12 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT nh3_4x6_npt + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &G4X6 + ATOMS 1 2 3 4 + DISTANCES 1.9275 1.9275 1.9275 3.1483 3.1483 3.1483 + MOLECULE 1 + &END G4X6 + &END CONSTRAINT + &MD + ENSEMBLE NPT_I + STEPS 5 + TEMPERATURE 298 + TIMESTEP 2.5 + &BAROSTAT + &END BAROSTAT + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 1 + MTS 2 + TIMECON 500 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD - &spline - rcut_nb 6.9 - &end - parm_file_name ../sample_pot/charmm.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/charmm.pot &CHARGE ATOM NH3 CHARGE -1.14 @@ -15,11 +46,14 @@ ATOM HC CHARGE 0.38 &END CHARGE + &SPLINE + RCUT_NB 6.9 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .5 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON @@ -29,40 +63,8 @@ ABC 13.858 13.858 13.858 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/NH3.pdb COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/NH3.pdb &END TOPOLOGY &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PROJECT nh3_4x6_npt - PRINT_LEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G4X6 - DISTANCES 1.9275 1.9275 1.9275 3.1483 3.1483 3.1483 - MOLECULE 1 - ATOMS 1 2 3 4 - &END G4X6 - &END CONSTRAINT - &MD - ENSEMBLE NPT_I - STEPS 5 - TIMESTEP 2.5 - TEMPERATURE 298 - &BAROSTAT - &END - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 1 - YOSHIDA 3 - TIMECON 500 - MTS 2 - &END NOSE - &END - &END MD -&END MOTION diff --git a/tests/Fist/regtest-3/nh3_dist.inp b/tests/Fist/regtest-3/nh3_dist.inp index 57224f3b35..7e052476ec 100644 --- a/tests/Fist/regtest-3/nh3_dist.inp +++ b/tests/Fist/regtest-3/nh3_dist.inp @@ -1,12 +1,65 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT nh3_dist + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &COLLECTIVE + COLVAR 1 + MOLECULE 1 + TARGET 1.9275 + &END COLLECTIVE + &COLLECTIVE + COLVAR 2 + MOLECULE 1 + TARGET 1.9275 + &END COLLECTIVE + &COLLECTIVE + COLVAR 3 + MOLECULE 1 + TARGET 1.9275 + &END COLLECTIVE + &COLLECTIVE + COLVAR 4 + MOLECULE 1 + TARGET 3.1483 + &END COLLECTIVE + &COLLECTIVE + COLVAR 5 + MOLECULE 1 + TARGET 3.1483 + &END COLLECTIVE + &COLLECTIVE + COLVAR 6 + MOLECULE 1 + TARGET 3.1483 + &END COLLECTIVE + &END CONSTRAINT + &MD + ENSEMBLE NVT + STEPS 5 + TEMPERATURE 298 + TIMESTEP 2.5 + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 1 + MTS 2 + TIMECON 500 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &spline - rcut_nb 6.9 - &end - parm_file_name ../sample_pot/charmm.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/charmm.pot &CHARGE ATOM NH3 CHARGE -1.14 @@ -15,11 +68,14 @@ ATOM HC CHARGE 0.38 &END CHARGE + &SPLINE + RCUT_NB 6.9 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .5 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON @@ -59,62 +115,8 @@ &END DISTANCE &END COLVAR &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/NH3.pdb COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/NH3.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT nh3_dist - PRINT_LEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &COLLECTIVE - TARGET 1.9275 - MOLECULE 1 - COLVAR 1 - &END COLLECTIVE - &COLLECTIVE - TARGET 1.9275 - MOLECULE 1 - COLVAR 2 - &END COLLECTIVE - &COLLECTIVE - TARGET 1.9275 - MOLECULE 1 - COLVAR 3 - &END COLLECTIVE - &COLLECTIVE - TARGET 3.1483 - MOLECULE 1 - COLVAR 4 - &END COLLECTIVE - &COLLECTIVE - TARGET 3.1483 - MOLECULE 1 - COLVAR 5 - &END COLLECTIVE - &COLLECTIVE - TARGET 3.1483 - MOLECULE 1 - COLVAR 6 - &END COLLECTIVE - &END CONSTRAINT - &MD - ENSEMBLE NVT - STEPS 5 - TIMESTEP 2.5 - TEMPERATURE 298 - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 1 - YOSHIDA 3 - TIMECON 500 - MTS 2 - &END NOSE - &END - &END MD -&END MOTION diff --git a/tests/Fist/regtest-3/nh3_dist_npt.inp b/tests/Fist/regtest-3/nh3_dist_npt.inp index 9ba20ff3c1..ae1dd3e5e7 100644 --- a/tests/Fist/regtest-3/nh3_dist_npt.inp +++ b/tests/Fist/regtest-3/nh3_dist_npt.inp @@ -1,12 +1,68 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT nh3_dist_npt + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &COLLECTIVE + COLVAR 1 + MOLECULE 1 + TARGET 1.9275 + &END COLLECTIVE + &COLLECTIVE + COLVAR 2 + MOLECULE 1 + TARGET 1.9275 + &END COLLECTIVE + &COLLECTIVE + COLVAR 3 + MOLECULE 1 + TARGET 1.9275 + &END COLLECTIVE + &COLLECTIVE + COLVAR 4 + MOLECULE 1 + TARGET 3.1483 + &END COLLECTIVE + &COLLECTIVE + COLVAR 5 + MOLECULE 1 + TARGET 3.1483 + &END COLLECTIVE + &COLLECTIVE + COLVAR 6 + MOLECULE 1 + TARGET 3.1483 + &END COLLECTIVE + &END CONSTRAINT + &MD + ENSEMBLE NPT_I + STEPS 5 + TEMPERATURE 298 + TIMESTEP 2.5 + &BAROSTAT + &END BAROSTAT + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 1 + MTS 2 + TIMECON 500 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD - &spline - rcut_nb 6.9 - &end - parm_file_name ../sample_pot/charmm.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/charmm.pot &CHARGE ATOM NH3 CHARGE -1.14 @@ -15,11 +71,14 @@ ATOM HC CHARGE 0.38 &END CHARGE + &SPLINE + RCUT_NB 6.9 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .5 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON @@ -59,65 +118,8 @@ &END DISTANCE &END COLVAR &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/NH3.pdb COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/NH3.pdb &END TOPOLOGY &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PROJECT nh3_dist_npt - PRINT_LEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &COLLECTIVE - TARGET 1.9275 - MOLECULE 1 - COLVAR 1 - &END COLLECTIVE - &COLLECTIVE - TARGET 1.9275 - MOLECULE 1 - COLVAR 2 - &END COLLECTIVE - &COLLECTIVE - TARGET 1.9275 - MOLECULE 1 - COLVAR 3 - &END COLLECTIVE - &COLLECTIVE - TARGET 3.1483 - MOLECULE 1 - COLVAR 4 - &END COLLECTIVE - &COLLECTIVE - TARGET 3.1483 - MOLECULE 1 - COLVAR 5 - &END COLLECTIVE - &COLLECTIVE - TARGET 3.1483 - MOLECULE 1 - COLVAR 6 - &END COLLECTIVE - &END CONSTRAINT - &MD - ENSEMBLE NPT_I - STEPS 5 - TIMESTEP 2.5 - TEMPERATURE 298 - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 1 - YOSHIDA 3 - TIMECON 500 - MTS 2 - &END NOSE - &END - &BAROSTAT - &END - &END MD -&END MOTION diff --git a/tests/Fist/regtest-3/silicon_cluster.inp b/tests/Fist/regtest-3/silicon_cluster.inp index cba422e212..200d856011 100644 --- a/tests/Fist/regtest-3/silicon_cluster.inp +++ b/tests/Fist/regtest-3/silicon_cluster.inp @@ -1,3 +1,15 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT res_silica + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + OPTIMIZER BFGS + &END GEO_OPT +&END MOTION &FORCE_EVAL METHOD FIST @@ -5,43 +17,43 @@ &FORCEFIELD &NONBONDED &WILLIAMS - atoms SI O A 208920748.3395 + ATOMS SI O B 4.87318 C 1549614.30961 RCUT 36.0 &END WILLIAMS &WILLIAMS - atoms SI H A 0.0 + ATOMS SI H B 0.0 C 0.0 RCUT 36.0 &END WILLIAMS &WILLIAMS - atoms SI SI A 0.0 + ATOMS SI SI B 0.0 C 0.0 RCUT 36.0 &END WILLIAMS &WILLIAMS - atoms O H A 1350000.7166855 + ATOMS O H B 3.24430 C 1450.53575 RCUT 36.0 &END WILLIAMS &WILLIAMS - atoms O O A 16115719.1363 + ATOMS O O B 2.76000 C 2030750.05696 RCUT 36.0 &END WILLIAMS &WILLIAMS - atoms H H A 0.0 + ATOMS H H B 0.0 C 0.0 RCUT 36.0 @@ -50,8 +62,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON @@ -61,22 +73,10 @@ ABC 11.24 10.80 8.40 &END CELL &TOPOLOGY - CONN_FILE_NAME ../sample_psf/silicon_cluster.psf CONNECTIVITY UPSF - COORD_FILE_NAME ../sample_pdb/silicon_cluster.pdb + CONN_FILE_NAME ../sample_psf/silicon_cluster.psf COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/silicon_cluster.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL MEDIUM - - PROJECT res_silica - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - OPTIMIZER BFGS - &END GEO_OPT -&END MOTION diff --git a/tests/Fist/regtest-3/silicon_cluster_2.inp b/tests/Fist/regtest-3/silicon_cluster_2.inp index 922b09059e..a48805f466 100644 --- a/tests/Fist/regtest-3/silicon_cluster_2.inp +++ b/tests/Fist/regtest-3/silicon_cluster_2.inp @@ -1,48 +1,69 @@ -#CPQA DEPENDS silicon_cluster.inp +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT res_silica + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 5 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD + &PRINT + &RESTART + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION + +#CPQA DEPENDS silicon_cluster.inp &FORCE_EVAL METHOD FIST &MM &FORCEFIELD &NONBONDED &WILLIAMS - atoms SI O A 208920748.3395 + ATOMS SI O B 4.87318 C 1549614.30961 RCUT 36.0 &END WILLIAMS &WILLIAMS - atoms SI H A 0.0 + ATOMS SI H B 0.0 C 0.0 RCUT 36.0 &END WILLIAMS &WILLIAMS - atoms SI SI A 0.0 + ATOMS SI SI B 0.0 C 0.0 RCUT 36.0 &END WILLIAMS &WILLIAMS - atoms O H A 1350000.7166855 + ATOMS O H B 3.24430 C 1450.53575 RCUT 36.0 &END WILLIAMS &WILLIAMS - atoms O O A 16115719.1363 + ATOMS O O B 2.76000 C 2030750.05696 RCUT 36.0 &END WILLIAMS &WILLIAMS - atoms H H A 0.0 + ATOMS H H B 0.0 C 0.0 RCUT 36.0 @@ -51,8 +72,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON @@ -62,31 +83,10 @@ ABC 11.24 10.80 8.40 &END CELL &TOPOLOGY - CONN_FILE_NAME ../sample_psf/silicon_cluster.psf CONNECTIVITY UPSF - COORD_FILE_NAME ../sample_pdb/silicon_cluster.pdb + CONN_FILE_NAME ../sample_psf/silicon_cluster.psf COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/silicon_cluster.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL MEDIUM - - PROJECT res_silica - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 5 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD - &PRINT - &RESTART - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-3/silicon_cluster_3.inp b/tests/Fist/regtest-3/silicon_cluster_3.inp index 22e7300081..9afffee709 100644 --- a/tests/Fist/regtest-3/silicon_cluster_3.inp +++ b/tests/Fist/regtest-3/silicon_cluster_3.inp @@ -1,80 +1,13 @@ -#CPQA DEPENDS silicon_cluster_2.inp - -&FORCE_EVAL - METHOD FIST - &MM - &FORCEFIELD - &NONBONDED - &WILLIAMS - atoms SI O - A 208920748.3395 - B 4.87318 - C 1549614.30961 - RCUT 36.0 - &END WILLIAMS - &WILLIAMS - atoms SI H - A 0.0 - B 0.0 - C 0.0 - RCUT 36.0 - &END WILLIAMS - &WILLIAMS - atoms SI SI - A 0.0 - B 0.0 - C 0.0 - RCUT 36.0 - &END WILLIAMS - &WILLIAMS - atoms O H - A 1350000.7166855 - B 3.24430 - C 1450.53575 - RCUT 36.0 - &END WILLIAMS - &WILLIAMS - atoms O O - A 16115719.1363 - B 2.76000 - C 2030750.05696 - RCUT 36.0 - &END WILLIAMS - &WILLIAMS - atoms H H - A 0.0 - B 0.0 - C 0.0 - RCUT 36.0 - &END WILLIAMS - &END NONBONDED - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE ewald - ALPHA .44 - GMAX 21 - &END EWALD - &END POISSON - &END MM - &SUBSYS - &CELL - ABC 11.24 10.80 8.40 - &END CELL - &TOPOLOGY - CONN_FILE_NAME ../sample_psf/silicon_cluster.psf - CONNECTIVITY UPSF - COORD_FILE_NAME ../sample_pdb/silicon_cluster.pdb - COORDINATE PDB - &END TOPOLOGY - &END SUBSYS -&END FORCE_EVAL &GLOBAL PRINT_LEVEL MEDIUM - PROJECT res_silica RUN_TYPE GEO_OPT &END GLOBAL + +&EXT_RESTART + RESTART_FILE_NAME res_silica-1.restart +&END EXT_RESTART + &MOTION &GEO_OPT MAX_ITER 2 @@ -84,10 +17,78 @@ &RESTART &EACH GEO_OPT 1 - &END - &END - &END + &END EACH + &END RESTART + &END PRINT &END MOTION -&EXT_RESTART - RESTART_FILE_NAME res_silica-1.restart -&END + +#CPQA DEPENDS silicon_cluster_2.inp +&FORCE_EVAL + METHOD FIST + &MM + &FORCEFIELD + &NONBONDED + &WILLIAMS + A 208920748.3395 + ATOMS SI O + B 4.87318 + C 1549614.30961 + RCUT 36.0 + &END WILLIAMS + &WILLIAMS + A 0.0 + ATOMS SI H + B 0.0 + C 0.0 + RCUT 36.0 + &END WILLIAMS + &WILLIAMS + A 0.0 + ATOMS SI SI + B 0.0 + C 0.0 + RCUT 36.0 + &END WILLIAMS + &WILLIAMS + A 1350000.7166855 + ATOMS O H + B 3.24430 + C 1450.53575 + RCUT 36.0 + &END WILLIAMS + &WILLIAMS + A 16115719.1363 + ATOMS O O + B 2.76000 + C 2030750.05696 + RCUT 36.0 + &END WILLIAMS + &WILLIAMS + A 0.0 + ATOMS H H + B 0.0 + C 0.0 + RCUT 36.0 + &END WILLIAMS + &END NONBONDED + &END FORCEFIELD + &POISSON + &EWALD + ALPHA .44 + EWALD_TYPE ewald + GMAX 21 + &END EWALD + &END POISSON + &END MM + &SUBSYS + &CELL + ABC 11.24 10.80 8.40 + &END CELL + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE_NAME ../sample_psf/silicon_cluster.psf + COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/silicon_cluster.pdb + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-3/silicon_cluster_4.inp b/tests/Fist/regtest-3/silicon_cluster_4.inp index 53d4961927..92cf48a7e2 100644 --- a/tests/Fist/regtest-3/silicon_cluster_4.inp +++ b/tests/Fist/regtest-3/silicon_cluster_4.inp @@ -1,80 +1,13 @@ -#CPQA DEPENDS silicon_cluster_3.inp - -&FORCE_EVAL - METHOD FIST - &MM - &FORCEFIELD - &NONBONDED - &WILLIAMS - atoms SI O - A 208920748.3395 - B 4.87318 - C 1549614.30961 - RCUT 36.0 - &END WILLIAMS - &WILLIAMS - atoms SI H - A 0.0 - B 0.0 - C 0.0 - RCUT 36.0 - &END WILLIAMS - &WILLIAMS - atoms SI SI - A 0.0 - B 0.0 - C 0.0 - RCUT 36.0 - &END WILLIAMS - &WILLIAMS - atoms O H - A 1350000.7166855 - B 3.24430 - C 1450.53575 - RCUT 36.0 - &END WILLIAMS - &WILLIAMS - atoms O O - A 16115719.1363 - B 2.76000 - C 2030750.05696 - RCUT 36.0 - &END WILLIAMS - &WILLIAMS - atoms H H - A 0.0 - B 0.0 - C 0.0 - RCUT 36.0 - &END WILLIAMS - &END NONBONDED - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE ewald - ALPHA .44 - GMAX 21 - &END EWALD - &END POISSON - &END MM - &SUBSYS - &CELL - ABC 11.24 10.80 8.40 - &END CELL - &TOPOLOGY - CONN_FILE_NAME ../sample_psf/silicon_cluster.psf - CONNECTIVITY UPSF - COORD_FILE_NAME ../sample_pdb/silicon_cluster.pdb - COORDINATE PDB - &END TOPOLOGY - &END SUBSYS -&END FORCE_EVAL &GLOBAL PRINT_LEVEL MEDIUM - PROJECT res_silica RUN_TYPE GEO_OPT &END GLOBAL + +&EXT_RESTART + RESTART_FILE_NAME res_silica-1.restart +&END EXT_RESTART + &MOTION &GEO_OPT MAX_ITER 4 @@ -84,10 +17,78 @@ &RESTART &EACH GEO_OPT 1 - &END - &END - &END + &END EACH + &END RESTART + &END PRINT &END MOTION -&EXT_RESTART - RESTART_FILE_NAME res_silica-1.restart -&END + +#CPQA DEPENDS silicon_cluster_3.inp +&FORCE_EVAL + METHOD FIST + &MM + &FORCEFIELD + &NONBONDED + &WILLIAMS + A 208920748.3395 + ATOMS SI O + B 4.87318 + C 1549614.30961 + RCUT 36.0 + &END WILLIAMS + &WILLIAMS + A 0.0 + ATOMS SI H + B 0.0 + C 0.0 + RCUT 36.0 + &END WILLIAMS + &WILLIAMS + A 0.0 + ATOMS SI SI + B 0.0 + C 0.0 + RCUT 36.0 + &END WILLIAMS + &WILLIAMS + A 1350000.7166855 + ATOMS O H + B 3.24430 + C 1450.53575 + RCUT 36.0 + &END WILLIAMS + &WILLIAMS + A 16115719.1363 + ATOMS O O + B 2.76000 + C 2030750.05696 + RCUT 36.0 + &END WILLIAMS + &WILLIAMS + A 0.0 + ATOMS H H + B 0.0 + C 0.0 + RCUT 36.0 + &END WILLIAMS + &END NONBONDED + &END FORCEFIELD + &POISSON + &EWALD + ALPHA .44 + EWALD_TYPE ewald + GMAX 21 + &END EWALD + &END POISSON + &END MM + &SUBSYS + &CELL + ABC 11.24 10.80 8.40 + &END CELL + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE_NAME ../sample_psf/silicon_cluster.psf + COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/silicon_cluster.pdb + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-3/silicon_cluster_5.inp b/tests/Fist/regtest-3/silicon_cluster_5.inp index cd3d10f6eb..4adb142262 100644 --- a/tests/Fist/regtest-3/silicon_cluster_5.inp +++ b/tests/Fist/regtest-3/silicon_cluster_5.inp @@ -1,48 +1,72 @@ -#CPQA DEPENDS silicon_cluster_4.inp +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT res_silica + RUN_TYPE GEO_OPT +&END GLOBAL +&EXT_RESTART + RESTART_FILE_NAME res_silica-1.restart +&END EXT_RESTART + +&MOTION + &GEO_OPT + MAX_ITER 6 + OPTIMIZER LBFGS + &END GEO_OPT + &PRINT + &RESTART + ADD_LAST NUMERIC + &EACH + GEO_OPT 0 + &END EACH + &END RESTART + &END PRINT +&END MOTION + +#CPQA DEPENDS silicon_cluster_4.inp &FORCE_EVAL METHOD FIST &MM &FORCEFIELD &NONBONDED &WILLIAMS - atoms SI O A 208920748.3395 + ATOMS SI O B 4.87318 C 1549614.30961 RCUT 36.0 &END WILLIAMS &WILLIAMS - atoms SI H A 0.0 + ATOMS SI H B 0.0 C 0.0 RCUT 36.0 &END WILLIAMS &WILLIAMS - atoms SI SI A 0.0 + ATOMS SI SI B 0.0 C 0.0 RCUT 36.0 &END WILLIAMS &WILLIAMS - atoms O H A 1350000.7166855 + ATOMS O H B 3.24430 C 1450.53575 RCUT 36.0 &END WILLIAMS &WILLIAMS - atoms O O A 16115719.1363 + ATOMS O O B 2.76000 C 2030750.05696 RCUT 36.0 &END WILLIAMS &WILLIAMS - atoms H H A 0.0 + ATOMS H H B 0.0 C 0.0 RCUT 36.0 @@ -51,8 +75,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON @@ -62,33 +86,10 @@ ABC 11.24 10.80 8.40 &END CELL &TOPOLOGY - CONN_FILE_NAME ../sample_psf/silicon_cluster.psf CONNECTIVITY UPSF - COORD_FILE_NAME ../sample_pdb/silicon_cluster.pdb + CONN_FILE_NAME ../sample_psf/silicon_cluster.psf COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/silicon_cluster.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL MEDIUM - - PROJECT res_silica - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 6 - OPTIMIZER LBFGS - &END GEO_OPT - &PRINT - &RESTART - &EACH - GEO_OPT 0 - &END - ADD_LAST NUMERIC - &END - &END -&END MOTION -&EXT_RESTART - RESTART_FILE_NAME res_silica-1.restart -&END diff --git a/tests/Fist/regtest-3/silicon_cluster_6.inp b/tests/Fist/regtest-3/silicon_cluster_6.inp index 4374dd03bc..eb51c31f58 100644 --- a/tests/Fist/regtest-3/silicon_cluster_6.inp +++ b/tests/Fist/regtest-3/silicon_cluster_6.inp @@ -1,3 +1,22 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT res_silica + RUN_TYPE MD +&END GLOBAL + +&EXT_RESTART + RESTART_FILE_NAME res_silica-1.restart +&END EXT_RESTART + +&MOTION + &MD + ENSEMBLE NVE + STEPS 5 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + #CPQA DEPENDS silicon_cluster_5.inp # # this one depends on the previous geo_opt runs that are not checked for correctness @@ -9,43 +28,43 @@ &FORCEFIELD &NONBONDED &WILLIAMS - atoms SI O A 208920748.3395 + ATOMS SI O B 4.87318 C 1549614.30961 RCUT 36.0 &END WILLIAMS &WILLIAMS - atoms SI H A 0.0 + ATOMS SI H B 0.0 C 0.0 RCUT 36.0 &END WILLIAMS &WILLIAMS - atoms SI SI A 0.0 + ATOMS SI SI B 0.0 C 0.0 RCUT 36.0 &END WILLIAMS &WILLIAMS - atoms O H A 1350000.7166855 + ATOMS O H B 3.24430 C 1450.53575 RCUT 36.0 &END WILLIAMS &WILLIAMS - atoms O O A 16115719.1363 + ATOMS O O B 2.76000 C 2030750.05696 RCUT 36.0 &END WILLIAMS &WILLIAMS - atoms H H A 0.0 + ATOMS H H B 0.0 C 0.0 RCUT 36.0 @@ -54,8 +73,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON @@ -65,27 +84,10 @@ ABC 11.24 10.80 8.40 &END CELL &TOPOLOGY - CONN_FILE_NAME ../sample_psf/silicon_cluster.psf CONNECTIVITY UPSF - COORD_FILE_NAME ../sample_pdb/silicon_cluster.pdb + CONN_FILE_NAME ../sample_psf/silicon_cluster.psf COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/silicon_cluster.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL MEDIUM - - PROJECT res_silica - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 5 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION -&EXT_RESTART - RESTART_FILE_NAME res_silica-1.restart -&END diff --git a/tests/Fist/regtest-3/water_2_TS.inp b/tests/Fist/regtest-3/water_2_TS.inp index 853edff99c..49482d64b7 100644 --- a/tests/Fist/regtest-3/water_2_TS.inp +++ b/tests/Fist/regtest-3/water_2_TS.inp @@ -1,9 +1,47 @@ +&GLOBAL + PROJECT water_2_TS + RUN_TYPE GEO_OPT + #TRACE +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 20 + OPTIMIZER CG + TYPE TRANSITION_STATE + &CG + MAX_STEEP_STEPS 20 + &LINE_SEARCH + TYPE 2PNT + &END LINE_SEARCH + &END CG + &TRANSITION_STATE + METHOD DIMER + &DIMER + ANGLE_TOLERANCE [deg] 0.5 + DR 0.0001 + INTERPOLATE_GRADIENT + &ROT_OPT + MAX_ITER 1000 + OPTIMIZER CG + &CG + MAX_STEEP_STEPS 1000 + &LINE_SEARCH + TYPE 2PNT + &END LINE_SEARCH + &END CG + &END ROT_OPT + &END DIMER + &END TRANSITION_STATE + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -15,8 +53,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 44 O_SPLINE 6 &END EWALD @@ -27,49 +65,13 @@ ABC 25.0 25.0 25.0 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/water_2_TS.xyz COORDINATE xyz + COORD_FILE_NAME ../sample_xyz/water_2_TS.xyz &DUMP_PSF - &END + &END DUMP_PSF &GENERATE CREATE_MOLECULES - &END + &END GENERATE &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_2_TS - RUN_TYPE GEO_OPT - #TRACE -&END GLOBAL -&MOTION - &GEO_OPT - TYPE TRANSITION_STATE - MAX_ITER 20 - OPTIMIZER CG - &CG - MAX_STEEP_STEPS 20 - &LINE_SEARCH - TYPE 2PNT - &END - &END - &TRANSITION_STATE - METHOD DIMER - &DIMER - DR 0.0001 - ANGLE_TOLERANCE [deg] 0.5 - INTERPOLATE_GRADIENT - &ROT_OPT - OPTIMIZER CG - MAX_ITER 1000 - &CG - MAX_STEEP_STEPS 1000 - &LINE_SEARCH - TYPE 2PNT - &END - &END - &END - &END - &END - &END GEO_OPT -&END MOTION diff --git a/tests/Fist/regtest-3/water_2_TS_CG.inp b/tests/Fist/regtest-3/water_2_TS_CG.inp index c311973cf5..dfb2e6da29 100644 --- a/tests/Fist/regtest-3/water_2_TS_CG.inp +++ b/tests/Fist/regtest-3/water_2_TS_CG.inp @@ -1,9 +1,52 @@ +&GLOBAL + PROJECT water_2_TS_CG + RUN_TYPE GEO_OPT + #TRACE +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 20 + OPTIMIZER CG + TYPE TRANSITION_STATE + &CG + MAX_STEEP_STEPS 0 + &LINE_SEARCH + TYPE 2PNT + &END LINE_SEARCH + &END CG + &TRANSITION_STATE + METHOD DIMER + &DIMER + ANGLE_TOLERANCE [deg] 0.5 + DR 0.0001 + INTERPOLATE_GRADIENT + &ROT_OPT + MAX_ITER 1000 + OPTIMIZER CG + &CG + MAX_STEEP_STEPS 0 + &LINE_SEARCH + TYPE 2PNT + &END LINE_SEARCH + &END CG + &PRINT + &ROTATIONAL_INFO + COORDINATES + &END ROTATIONAL_INFO + &END PRINT + &END ROT_OPT + &END DIMER + &END TRANSITION_STATE + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -15,8 +58,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 44 O_SPLINE 6 &END EWALD @@ -27,54 +70,13 @@ ABC 25.0 25.0 25.0 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/water_2_TS.xyz COORDINATE xyz + COORD_FILE_NAME ../sample_xyz/water_2_TS.xyz &DUMP_PSF - &END + &END DUMP_PSF &GENERATE CREATE_MOLECULES - &END + &END GENERATE &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_2_TS_CG - RUN_TYPE GEO_OPT - #TRACE -&END GLOBAL -&MOTION - &GEO_OPT - TYPE TRANSITION_STATE - MAX_ITER 20 - OPTIMIZER CG - &CG - MAX_STEEP_STEPS 0 - &LINE_SEARCH - TYPE 2PNT - &END - &END - &TRANSITION_STATE - METHOD DIMER - &DIMER - DR 0.0001 - ANGLE_TOLERANCE [deg] 0.5 - INTERPOLATE_GRADIENT - &ROT_OPT - OPTIMIZER CG - MAX_ITER 1000 - &CG - MAX_STEEP_STEPS 0 - &LINE_SEARCH - TYPE 2PNT - &END - &END - &PRINT - &ROTATIONAL_INFO - COORDINATES - &END - &END - &END - &END - &END - &END GEO_OPT -&END MOTION diff --git a/tests/Fist/regtest-4/H2O-1.inp b/tests/Fist/regtest-4/H2O-1.inp index ebd613ca4f..b61bc2a022 100644 --- a/tests/Fist/regtest-4/H2O-1.inp +++ b/tests/Fist/regtest-4/H2O-1.inp @@ -1,3 +1,17 @@ +&GLOBAL + PROJECT H2O-1 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD Fist &MM @@ -22,29 +36,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O - EPSILON [kcalmol] 0.152073 - SIGMA [angstrom] 3.1507 - RCUT [angstrom] 11.4 + ATOMS O O + EPSILON [kcalmol] 0.152073 + RCUT [angstrom] 11.4 + SIGMA [angstrom] 3.1507 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON [kcalmol] 0.0836 + RCUT [angstrom] 11.4 SIGMA [angstrom] 1.775 - RCUT [angstrom] 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H - EPSILON [kcalmol] 0.04598 - SIGMA [angstrom] 0.400 - RCUT [angstrom] 11.4 + ATOMS H H + EPSILON [kcalmol] 0.04598 + RCUT [angstrom] 11.4 + SIGMA [angstrom] 0.400 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 12 O_SPLINE 6 &END EWALD @@ -55,21 +69,9 @@ ABC 10.0 10.0 10.0 &END CELL &COORD - O -3.8785691310 5.2764260121 1.0006790295 H2O - H -3.0208695451 4.8843099287 1.1665969668 H2O - H -4.4253035786 4.5255560719 0.7690283147 H2O + O -3.8785691310 5.2764260121 1.0006790295 H2O + H -3.0208695451 4.8843099287 1.1665969668 H2O + H -4.4253035786 4.5255560719 0.7690283147 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-1 - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-4/H2O-2-mul0.inp b/tests/Fist/regtest-4/H2O-2-mul0.inp index ab66d8d3f8..fdbf22f7b2 100644 --- a/tests/Fist/regtest-4/H2O-2-mul0.inp +++ b/tests/Fist/regtest-4/H2O-2-mul0.inp @@ -1,3 +1,17 @@ +&GLOBAL + PROJECT H2O-2-mul0 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD Fist &MM @@ -23,29 +37,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O - EPSILON [kcalmol] 0.152073 - SIGMA [angstrom] 3.1507 - RCUT [angstrom] 11.4 + ATOMS O O + EPSILON [kcalmol] 0.152073 + RCUT [angstrom] 11.4 + SIGMA [angstrom] 3.1507 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON [kcalmol] 0.0836 + RCUT [angstrom] 11.4 SIGMA [angstrom] 1.775 - RCUT [angstrom] 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H - EPSILON [kcalmol] 0.04598 - SIGMA [angstrom] 0.400 - RCUT [angstrom] 11.4 + ATOMS H H + EPSILON [kcalmol] 0.04598 + RCUT [angstrom] 11.4 + SIGMA [angstrom] 0.400 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 12 O_SPLINE 6 &END EWALD @@ -56,21 +70,9 @@ ABC 10.0 10.0 10.0 &END CELL &COORD - O -3.8785691310 5.2764260121 1.0006790295 H2O - H -3.0208695451 4.8843099287 1.1665969668 H2O - H -4.4253035786 4.5255560719 0.7690283147 H2O + O -3.8785691310 5.2764260121 1.0006790295 H2O + H -3.0208695451 4.8843099287 1.1665969668 H2O + H -4.4253035786 4.5255560719 0.7690283147 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-2-mul0 - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-4/H2O-2-multi-pw.inp b/tests/Fist/regtest-4/H2O-2-multi-pw.inp index a6877368fe..f50d82ae34 100644 --- a/tests/Fist/regtest-4/H2O-2-multi-pw.inp +++ b/tests/Fist/regtest-4/H2O-2-multi-pw.inp @@ -1,3 +1,17 @@ +&GLOBAL + PROJECT H2O-2-multi-pw + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD Fist &MM @@ -23,37 +37,37 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O - EPSILON [kcalmol] 0.152073 - SIGMA [angstrom] 3.1507 - RCUT [angstrom] 11.4 - RMAX [angstrom] 2.0 + ATOMS O O + EPSILON [kcalmol] 0.152073 + RCUT [angstrom] 11.4 + RMAX [angstrom] 2.0 + SIGMA [angstrom] 3.1507 &END LENNARD-JONES &LENNARD-JONES - atoms O O - EPSILON [kcalmol] 0.152073 - SIGMA [angstrom] 3.1507 - RCUT [angstrom] 11.4 - RMIN [angstrom] 2.0 + ATOMS O O + EPSILON [kcalmol] 0.152073 + RCUT [angstrom] 11.4 + RMIN [angstrom] 2.0 + SIGMA [angstrom] 3.1507 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON [kcalmol] 0.0836 + RCUT [angstrom] 11.4 SIGMA [angstrom] 1.775 - RCUT [angstrom] 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H - EPSILON [kcalmol] 0.04598 - SIGMA [angstrom] 0.400 - RCUT [angstrom] 11.4 + ATOMS H H + EPSILON [kcalmol] 0.04598 + RCUT [angstrom] 11.4 + SIGMA [angstrom] 0.400 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 12 O_SPLINE 6 &END EWALD @@ -64,21 +78,9 @@ ABC 10.0 10.0 10.0 &END CELL &COORD - O -3.8785691310 5.2764260121 1.0006790295 H2O - H -3.0208695451 4.8843099287 1.1665969668 H2O - H -4.4253035786 4.5255560719 0.7690283147 H2O + O -3.8785691310 5.2764260121 1.0006790295 H2O + H -3.0208695451 4.8843099287 1.1665969668 H2O + H -4.4253035786 4.5255560719 0.7690283147 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-2-multi-pw - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-4/H2O-2-multi.inp b/tests/Fist/regtest-4/H2O-2-multi.inp index 070a01accf..ddc112d613 100644 --- a/tests/Fist/regtest-4/H2O-2-multi.inp +++ b/tests/Fist/regtest-4/H2O-2-multi.inp @@ -1,3 +1,17 @@ +&GLOBAL + PROJECT H2O-2-multi + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD Fist &MM @@ -23,35 +37,35 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O - EPSILON [kcalmol] .07603650000000000000 - SIGMA [angstrom] 3.1507 - RCUT [angstrom] 11.4 + ATOMS O O + EPSILON [kcalmol] .07603650000000000000 + RCUT [angstrom] 11.4 + SIGMA [angstrom] 3.1507 &END LENNARD-JONES &LENNARD-JONES - atoms O O - EPSILON [kcalmol] .07603650000000000000 - SIGMA [angstrom] 3.1507 - RCUT [angstrom] 11.4 + ATOMS O O + EPSILON [kcalmol] .07603650000000000000 + RCUT [angstrom] 11.4 + SIGMA [angstrom] 3.1507 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON [kcalmol] 0.0836 + RCUT [angstrom] 11.4 SIGMA [angstrom] 1.775 - RCUT [angstrom] 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H - EPSILON [kcalmol] 0.04598 - SIGMA [angstrom] 0.400 - RCUT [angstrom] 11.4 + ATOMS H H + EPSILON [kcalmol] 0.04598 + RCUT [angstrom] 11.4 + SIGMA [angstrom] 0.400 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 12 O_SPLINE 6 &END EWALD @@ -62,21 +76,9 @@ ABC 10.0 10.0 10.0 &END CELL &COORD - O -3.8785691310 5.2764260121 1.0006790295 H2O - H -3.0208695451 4.8843099287 1.1665969668 H2O - H -4.4253035786 4.5255560719 0.7690283147 H2O + O -3.8785691310 5.2764260121 1.0006790295 H2O + H -3.0208695451 4.8843099287 1.1665969668 H2O + H -4.4253035786 4.5255560719 0.7690283147 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-2-multi - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-4/H2O-2-ovwr.inp b/tests/Fist/regtest-4/H2O-2-ovwr.inp index 8d160fd064..772a3fd1e8 100644 --- a/tests/Fist/regtest-4/H2O-2-ovwr.inp +++ b/tests/Fist/regtest-4/H2O-2-ovwr.inp @@ -1,3 +1,17 @@ +&GLOBAL + PROJECT H2O-2-ovwr + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD Fist &MM @@ -22,35 +36,35 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O - EPSILON [kcalmol] 0.152073 - SIGMA [angstrom] 3.1507 - RCUT [angstrom] 11.4 + ATOMS O O + EPSILON [kcalmol] 0.152073 + RCUT [angstrom] 11.4 + SIGMA [angstrom] 3.1507 &END LENNARD-JONES &LENNARD-JONES - atoms O O - EPSILON [kcalmol] 0.152073 - SIGMA [angstrom] 3.1507 - RCUT [angstrom] 11.4 + ATOMS O O + EPSILON [kcalmol] 0.152073 + RCUT [angstrom] 11.4 + SIGMA [angstrom] 3.1507 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON [kcalmol] 0.0836 + RCUT [angstrom] 11.4 SIGMA [angstrom] 1.775 - RCUT [angstrom] 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H - EPSILON [kcalmol] 0.04598 - SIGMA [angstrom] 0.400 - RCUT [angstrom] 11.4 + ATOMS H H + EPSILON [kcalmol] 0.04598 + RCUT [angstrom] 11.4 + SIGMA [angstrom] 0.400 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 12 O_SPLINE 6 &END EWALD @@ -61,21 +75,9 @@ ABC 10.0 10.0 10.0 &END CELL &COORD - O -3.8785691310 5.2764260121 1.0006790295 H2O - H -3.0208695451 4.8843099287 1.1665969668 H2O - H -4.4253035786 4.5255560719 0.7690283147 H2O + O -3.8785691310 5.2764260121 1.0006790295 H2O + H -3.0208695451 4.8843099287 1.1665969668 H2O + H -4.4253035786 4.5255560719 0.7690283147 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-2-ovwr - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-4/H2O-32_SPME_fp.inp b/tests/Fist/regtest-4/H2O-32_SPME_fp.inp index e69d5caa30..64107a2e8e 100644 --- a/tests/Fist/regtest-4/H2O-32_SPME_fp.inp +++ b/tests/Fist/regtest-4/H2O-32_SPME_fp.inp @@ -1,3 +1,85 @@ +&GLOBAL + IOLEVEL LOW + PROJECT H2O-32_SPME_fp + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &FLEXIBLE_PARTITIONING + CENTRAL_ATOM 1 + INNER_ATOMS 4 7 10 13 16 19 22 25 + OUTER_ATOMS 28 31 34 37 40 43 46 49 52 55 58 \ + 61 64 67 70 73 76 79 82 85 88 91 94 + INNER_RADIUS 3.1 + OUTER_RADIUS 4.8 + STRENGTH 1.0 + BIAS T + SMOOTH_WIDTH 0.02 + TEMPERATURE 300 + &WEIGHTS + &EACH + MD 1 + &END EACH + &END WEIGHTS + &END FLEXIBLE_PARTITIONING + &MD + ENSEMBLE NVT + STEPS 60 ! minimum needed for meaningful test + TEMPERATURE 300.0 + TIMESTEP 2.5 + &PRINT + &ENERGY + &EACH + MD 10 + &END EACH + &END ENERGY + &PROGRAM_RUN_INFO + &EACH + MD 10 + &END EACH + &END PROGRAM_RUN_INFO + &END PRINT + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 3 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART + &EACH + MD 100000 + &END EACH + &END RESTART + &RESTART_HISTORY + &EACH + MD 100000 + &END EACH + &END RESTART_HISTORY + &TRAJECTORY + &EACH + MD 100 + &END EACH + &END TRAJECTORY + &VELOCITIES OFF + &EACH + MD 10000 + &END EACH + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Fist &MM @@ -22,29 +104,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD @@ -55,182 +137,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD -O 3.0022081834098319E+01 -9.9879033506533510E+00 1.6543110035388246E+01 H2O -H 2.9945732704449963E+01 -9.1098579640008239E+00 1.7015558795053252E+01 H2O -H 2.9251126565627970E+01 -1.0096955097541331E+01 1.5915625843340601E+01 H2O -O 2.9855356928972938E+01 -1.3618666794057503E+01 1.5430419744649264E+01 H2O -H 3.0463471365906070E+01 -1.4382017899747954E+01 1.5212491716195848E+01 H2O -H 3.0326140627571082E+01 -1.2981002061307134E+01 1.6040130424790657E+01 H2O -O 3.1821721696561308E+01 -6.4633866193727281E+00 4.8037789859131239E+00 H2O -H 3.1587030664490246E+01 -7.0083569660448619E+00 3.9988391830239669E+00 H2O -H 3.2437796191076053E+01 -6.9866520327838781E+00 5.3925456717486373E+00 H2O -O 2.6456934461362327E+01 -8.5971198701265159E+00 7.1535318028457011E+00 H2O -H 2.7008799618131295E+01 -9.0039154386855582E+00 6.4255462330893112E+00 H2O -H 2.6513096512195130E+01 -7.6003002691750510E+00 7.0969878110670157E+00 H2O -O 2.7862026814741977E+01 -1.9820330238312895E+01 1.4872769498695217E+01 H2O -H 2.7598644944787747E+01 -1.9244041093666063E+01 1.4099127933388877E+01 H2O -H 2.7563330442235021E+01 -2.0759896684129799E+01 1.4705449226922605E+01 H2O -O 4.0876804777960864E+01 -1.2292641666741098E+01 -2.1597663363911401E+00 H2O -H 4.1599823945622035E+01 -1.2130160914810723E+01 -1.4883170797715721E+00 H2O -H 4.0457167446543139E+01 -1.1421611141377701E+01 -2.4151310844390790E+00 H2O -O 3.0709351490482458E+01 -1.0327079683731677E+01 1.2718167768013847E+01 H2O -H 3.1670807950094758E+01 -1.0565129444683873E+01 1.2580565006242141E+01 H2O -H 3.0282491976779859E+01 -1.1000008068446109E+01 1.3322286176595405E+01 H2O -O 2.0303359440834701E+01 -9.7314824167938152E+00 1.0133999219756765E+01 H2O -H 2.0967942636787544E+01 -9.9599597438712522E+00 9.4225724753697282E+00 H2O -H 2.0619759972384745E+01 -1.0088633372086553E+01 1.1012824928119837E+01 H2O -O 4.0625102502671467E+01 -7.4642912456067503E+00 1.7851673380458159E+01 H2O 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9.7678017983101846E+00 H2O + H 3.2977620836367372E+01 -1.1789694006092207E+01 9.9921517367537867E+00 H2O + H 3.2861193775768605E+01 -1.3322538112244724E+01 1.0543082424357358E+01 H2O + O 3.8735328210640070E+01 -3.6040030246649046E+01 1.1945507022952823E+01 H2O + H 3.9662860181872453E+01 -3.6303248175579185E+01 1.1680174319086401E+01 H2O + H 3.8519549993793625E+01 -3.5143645897291918E+01 1.1558291954304057E+01 H2O + O 3.7255848666879380E+01 -3.0465706036005460E+00 2.4929433839390583E+01 H2O + H 3.8190063119874814E+01 -3.2885062801185621E+00 2.5191561877698671E+01 H2O + H 3.6621306255329905E+01 -3.3478053637553398E+00 2.5641202263205138E+01 H2O + O 2.5533670426185164E+01 -1.0708528279273132E+01 8.4142703021024285E+00 H2O + H 2.5927834798279832E+01 -9.8980894380095048E+00 7.9808835692365623E+00 H2O + H 2.5471894064263108E+01 -1.1448169082838522E+01 7.7441092123083468E+00 H2O + O 4.6167165360002471E+01 -1.4731208961948211E+01 9.2305954713270637E+00 H2O + H 4.6805585120978733E+01 -1.5477712548370707E+01 9.0431034619695829E+00 H2O + H 4.6348282531044781E+01 -1.4358338253974759E+01 1.0140631020617484E+01 H2O + O 5.3619578903727650E+01 -1.5716048007149775E+01 8.8967182621715590E+00 H2O + H 5.3197550244477405E+01 -1.5089000065281331E+01 8.2419639063026882E+00 H2O + H 5.4439019976200953E+01 -1.5292692290922560E+01 9.2830946920276300E+00 H2O + O 4.5497087039489287E+01 -1.3217488660263664E+01 2.2528602512860189E+01 H2O + H 4.6146748774182946E+01 -1.3124737365560087E+01 2.3283147062879710E+01 H2O + H 4.4708303214494670E+01 -1.3752237229485170E+01 2.2831694549636627E+01 H2O + O 2.5040217917493855E+01 3.3197854430880516E+00 1.3942450054008804E+01 H2O + H 2.4555136025724408E+01 3.0682378604493410E+00 1.4779958339393971E+01 H2O + H 2.6025743273147064E+01 3.2369441464936215E+00 1.4090361761327214E+01 H2O + O 3.3326814782194340E+01 -1.1278748260993035E+01 2.4939174988021988E+00 H2O + H 3.4258521630121479E+01 -1.0915544160981534E+01 2.4963353146466147E+00 H2O + H 3.3345363364927287E+01 -1.2245808954810052E+01 2.7477880983525207E+00 H2O + O 3.7204733482881622E+01 -1.9948482899136536E+01 1.0493938918155560E+01 H2O + H 3.8184782863897695E+01 -1.9899291633159905E+01 1.0301366424604741E+01 H2O + H 3.6724341859728149E+01 -2.0299875679995353E+01 9.6903546054239804E+00 H2O + O 4.0092013399191124E+01 -4.8424152055034186E+00 1.9175485323968580E+01 H2O + H 4.0597537615345544E+01 -4.8090138758110754E+00 2.0037651399209793E+01 H2O + H 4.0419090399910878E+01 -4.1177153279261107E+00 1.8568994239823954E+01 H2O + O 3.5362106394852333E+01 -3.2668227501371208E+00 7.1177931235426684E+00 H2O + H 3.5745459978392375E+01 -3.7526922059691636E+00 7.9032685313618591E+00 H2O + H 3.4442245540191429E+01 -3.6109197097072041E+00 6.9295007718786765E+00 H2O + O 3.2855668227127346E+01 2.2328145644096964E-01 9.1536463955926450E+00 H2O + H 3.2975434279563338E+01 8.7230442219357773E-01 9.9049292425717272E+00 H2O + H 3.3743079408139188E+01 -1.6316055340317995E-01 8.9023205078769010E+00 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-32_SPME_fp - RUN_TYPE MD - IOLEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 60 ! minimum needed for meaningful test - TIMESTEP 2.5 - TEMPERATURE 300.0 - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &PRINT - &ENERGY - &EACH - MD 10 - &END - &END - &program_run_info - &EACH - MD 10 - &END - &END - &END - &END MD - &PRINT - &RESTART - &EACH - MD 100000 - &END - &END - &RESTART_HISTORY - &EACH - MD 100000 - &END - &END - &VELOCITIES OFF - &EACH - MD 10000 - &END - &END - &TRAJECTORY - &EACH - MD 100 - &END - &END - &END - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &FLEXIBLE_PARTITIONING - CENTRAL_ATOM 1 - INNER_ATOMS 4 7 10 13 16 19 22 25 - OUTER_ATOMS 28 31 34 37 40 43 46 49 52 55 58 \ - 61 64 67 70 73 76 79 82 85 88 91 94 - INNER_RADIUS 3.1 - OUTER_RADIUS 4.8 - STRENGTH 1.0 - BIAS T - SMOOTH_WIDTH 0.02 - TEMPERATURE 300 - &WEIGHTS - &EACH - MD 1 - &END - &END - &END FLEXIBLE_PARTITIONING -&END MOTION diff --git a/tests/Fist/regtest-4/H2O-meta-combine.inp b/tests/Fist/regtest-4/H2O-meta-combine.inp index 9d37ebd257..fb22626fff 100644 --- a/tests/Fist/regtest-4/H2O-meta-combine.inp +++ b/tests/Fist/regtest-4/H2O-meta-combine.inp @@ -1,9 +1,39 @@ +&GLOBAL + PROJECT H2O-meta-combine + RUN_TYPE md +&END GLOBAL + +&MOTION + &CONSTRAINT + &COLLECTIVE + COLVAR 1 + MOLECULE 1 + &RESTRAINT + K [kcalmol*rad^-2] 55.0 + &END RESTRAINT + &END COLLECTIVE + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD + &PRINT + &RESTART + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION + &FORCE_EVAL - METHOD FIST + METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -15,8 +45,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -26,56 +56,28 @@ &CELL ABC 24.955 24.955 24.955 &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_1.pdb - COORDINATE pdb - &END TOPOLOGY &COLVAR &COMBINE_COLVAR - &COLVAR - &DISTANCE - ATOMS 1 2 - &END - &END - &COLVAR - &DISTANCE - ATOMS 1 3 - &END - &END + ERROR_LIMIT 1.0E-9 FUNCTION (CV1^P+CV2^P)^(1./P) PARAMETERS P VALUES 4.0 VARIABLES CV1 CV2 - ERROR_LIMIT 1.0E-9 - &END - &END + &COLVAR + &DISTANCE + ATOMS 1 2 + &END DISTANCE + &END COLVAR + &COLVAR + &DISTANCE + ATOMS 1 3 + &END DISTANCE + &END COLVAR + &END COMBINE_COLVAR + &END COLVAR + &TOPOLOGY + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_1.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-meta-combine - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD - &CONSTRAINT - &COLLECTIVE - MOLECULE 1 - COLVAR 1 - &RESTRAINT - K [kcalmol*rad^-2] 55.0 - &END - &END COLLECTIVE - &END CONSTRAINT - &PRINT - &RESTART - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-4/H2O-restraint.inp b/tests/Fist/regtest-4/H2O-restraint.inp index cfd1e92c95..ca4569e7e5 100644 --- a/tests/Fist/regtest-4/H2O-restraint.inp +++ b/tests/Fist/regtest-4/H2O-restraint.inp @@ -1,9 +1,49 @@ +&GLOBAL + PROJECT H2O-restraint + RUN_TYPE md +&END GLOBAL + +&MOTION + &CONSTRAINT + &COLLECTIVE + COLVAR 1 + MOLECULE 1 + TARGET [angstrom] 0.957 + &RESTRAINT + K [kcalmol*angstrom^-2] 450.0 + &END RESTRAINT + &END COLLECTIVE + &COLLECTIVE + COLVAR 2 + MOLECULE 1 + TARGET [angstrom] 0.9572 + &RESTRAINT + K [kcalmol*angstrom^-2] 450.0 + &END RESTRAINT + &END COLLECTIVE + &COLLECTIVE + COLVAR 3 + MOLECULE 1 + TARGET [deg] 104.52 + &RESTRAINT + K [kcalmol*rad^-2] 55.0 + &END RESTRAINT + &END COLLECTIVE + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL - METHOD FIST + METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water_fake.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water_fake.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -15,8 +55,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -26,62 +66,24 @@ &CELL ABC 24.955 24.955 24.955 &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_1.pdb - COORDINATE pdb - &END TOPOLOGY &COLVAR &DISTANCE ATOMS 1 2 - &END - &END + &END DISTANCE + &END COLVAR &COLVAR &DISTANCE ATOMS 1 3 - &END - &END + &END DISTANCE + &END COLVAR &COLVAR &ANGLE ATOMS 2 1 3 &END ANGLE - &END + &END COLVAR + &TOPOLOGY + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_1.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-restraint - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD - &CONSTRAINT - &COLLECTIVE - TARGET [angstrom] 0.957 - MOLECULE 1 - COLVAR 1 - &RESTRAINT - K [kcalmol*angstrom^-2] 450.0 - &END - &END COLLECTIVE - &COLLECTIVE - TARGET [angstrom] 0.9572 - MOLECULE 1 - COLVAR 2 - &RESTRAINT - K [kcalmol*angstrom^-2] 450.0 - &END - &END COLLECTIVE - &COLLECTIVE - TARGET [deg] 104.52 - MOLECULE 1 - COLVAR 3 - &RESTRAINT - K [kcalmol*rad^-2] 55.0 - &END - &END COLLECTIVE - &END CONSTRAINT -&END MOTION diff --git a/tests/Fist/regtest-4/H2O-restraint_2.inp b/tests/Fist/regtest-4/H2O-restraint_2.inp index 7c3ab97a2a..6c0933f222 100644 --- a/tests/Fist/regtest-4/H2O-restraint_2.inp +++ b/tests/Fist/regtest-4/H2O-restraint_2.inp @@ -1,10 +1,50 @@ +&GLOBAL + PROJECT H2O-restraint_2 + RUN_TYPE md +&END GLOBAL + +&MOTION + &CONSTRAINT + &COLLECTIVE + COLVAR 1 + MOLECULE 1 + TARGET [angstrom] 0.957 + &END COLLECTIVE + &COLLECTIVE + COLVAR 2 + MOLECULE 1 + TARGET [angstrom] 0.9572 + &END COLLECTIVE + &COLLECTIVE + COLVAR 3 + MOLECULE 1 + TARGET [deg] 104.52 + &RESTRAINT + K [kcalmol*rad^-2] 55.0 + &END RESTRAINT + &END COLLECTIVE + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD + &PRINT + &RESTART + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION &FORCE_EVAL - METHOD FIST + METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water_fake.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water_fake.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -16,8 +56,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -27,63 +67,24 @@ &CELL ABC 24.955 24.955 24.955 &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_1.pdb - COORDINATE pdb - &END TOPOLOGY &COLVAR &DISTANCE ATOMS 1 2 - &END - &END + &END DISTANCE + &END COLVAR &COLVAR &DISTANCE ATOMS 1 3 - &END - &END + &END DISTANCE + &END COLVAR &COLVAR &ANGLE ATOMS 2 1 3 &END ANGLE - &END + &END COLVAR + &TOPOLOGY + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_1.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-restraint_2 - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD - &CONSTRAINT - &COLLECTIVE - TARGET [angstrom] 0.957 - MOLECULE 1 - COLVAR 1 - &END COLLECTIVE - &COLLECTIVE - TARGET [angstrom] 0.9572 - MOLECULE 1 - COLVAR 2 - &END COLLECTIVE - &COLLECTIVE - TARGET [deg] 104.52 - MOLECULE 1 - COLVAR 3 - &RESTRAINT - K [kcalmol*rad^-2] 55.0 - &END - &END COLLECTIVE - &END CONSTRAINT - &PRINT - &RESTART - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-4/H2O-restraint_2r.inp b/tests/Fist/regtest-4/H2O-restraint_2r.inp index a53aed2e63..1fe07d560c 100644 --- a/tests/Fist/regtest-4/H2O-restraint_2r.inp +++ b/tests/Fist/regtest-4/H2O-restraint_2r.inp @@ -1,11 +1,48 @@ -#CPQA DEPENDS H2O-restraint_2.inp +&GLOBAL + PROJECT H2O-restraint_2 + RUN_TYPE md +&END GLOBAL +&EXT_RESTART + RESTART_FILE_NAME H2O-restraint_2-1.restart +&END EXT_RESTART + +&MOTION + &CONSTRAINT + &COLLECTIVE + COLVAR 1 + MOLECULE 1 + TARGET [angstrom] 0.957 + &END COLLECTIVE + &COLLECTIVE + COLVAR 2 + MOLECULE 1 + TARGET [angstrom] 0.9572 + &END COLLECTIVE + &COLLECTIVE + COLVAR 3 + MOLECULE 1 + TARGET [deg] 104.52 + &RESTRAINT + K [kcalmol*rad^-2] 55.0 + &END RESTRAINT + &END COLLECTIVE + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION + +#CPQA DEPENDS H2O-restraint_2.inp &FORCE_EVAL - METHOD FIST + METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water_fake.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water_fake.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -17,8 +54,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -28,59 +65,24 @@ &CELL ABC 24.955 24.955 24.955 &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_1.pdb - COORDINATE pdb - &END TOPOLOGY &COLVAR &DISTANCE ATOMS 1 2 - &END - &END + &END DISTANCE + &END COLVAR &COLVAR &DISTANCE ATOMS 1 3 - &END - &END + &END DISTANCE + &END COLVAR &COLVAR &ANGLE ATOMS 2 1 3 &END ANGLE - &END + &END COLVAR + &TOPOLOGY + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_1.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-restraint_2 - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD - &CONSTRAINT - &COLLECTIVE - TARGET [angstrom] 0.957 - MOLECULE 1 - COLVAR 1 - &END COLLECTIVE - &COLLECTIVE - TARGET [angstrom] 0.9572 - MOLECULE 1 - COLVAR 2 - &END COLLECTIVE - &COLLECTIVE - TARGET [deg] 104.52 - MOLECULE 1 - COLVAR 3 - &RESTRAINT - K [kcalmol*rad^-2] 55.0 - &END - &END COLLECTIVE - &END CONSTRAINT -&END MOTION -&EXT_RESTART - RESTART_FILE_NAME H2O-restraint_2-1.restart -&END diff --git a/tests/Fist/regtest-4/H2O-restraint_3x3.inp b/tests/Fist/regtest-4/H2O-restraint_3x3.inp index b1e6b943cb..35dfec85d2 100644 --- a/tests/Fist/regtest-4/H2O-restraint_3x3.inp +++ b/tests/Fist/regtest-4/H2O-restraint_3x3.inp @@ -1,9 +1,33 @@ +&GLOBAL + PROJECT H2O-restraint_3x3 + RUN_TYPE md +&END GLOBAL + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &RESTRAINT + K [kcalmol*angstrom^-2] 55.0 + &END RESTRAINT + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL - METHOD FIST + METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water_fake.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water_fake.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -15,8 +39,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -27,30 +51,8 @@ ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_1.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-restraint_3x3 - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &RESTRAINT - K [kcalmol*angstrom^-2] 55.0 - &END - &END G3X3 - &END CONSTRAINT -&END MOTION diff --git a/tests/Fist/regtest-4/acn.inp b/tests/Fist/regtest-4/acn.inp index c5cba9895d..ae50d3f61e 100644 --- a/tests/Fist/regtest-4/acn.inp +++ b/tests/Fist/regtest-4/acn.inp @@ -1,71 +1,15 @@ -&FORCE_EVAL - METHOD FIST - &MM - &FORCEFIELD - PARM_FILE_NAME ../sample_pot/acn.pot - PARMTYPE CHM - &CHARGE - ATOM CT - CHARGE -0.479 - &END CHARGE - &CHARGE - ATOM YC - CHARGE 0.481 - &END CHARGE - &CHARGE - ATOM YN - CHARGE -0.532 - &END CHARGE - &CHARGE - ATOM HC - CHARGE 0.177 - &END CHARGE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA .44 - GMAX 32 - O_SPLINE 6 - &END EWALD - &END POISSON - &PRINT - &FF_INFO - SPLINE_DATA - &END - &END - &END MM - &SUBSYS - &CELL - ABC 27.0 27.0 27.0 - &END CELL - &TOPOLOGY - CONNECTIVITY GENERATE - &GENERATE - BONDPARM_FACTOR 1.31 - &END - &DUMP_PDB - &END - &DUMP_PSF - &END - MOL_CHECK - COORD_FILE_NAME ../sample_pdb/acn.pdb - COORDINATE pdb - &END TOPOLOGY - &END SUBSYS - STRESS_TENSOR ANALYTICAL -&END FORCE_EVAL &GLOBAL + IOLEVEL LOW PROJECT acn RUN_TYPE md - IOLEVEL LOW &END GLOBAL + &MOTION &MD ENSEMBLE NPT_I STEPS 5 - TIMESTEP 0.5 TEMPERATURE 300 + TIMESTEP 0.5 &BAROSTAT PRESSURE 0. TIMECON 1000 @@ -73,10 +17,68 @@ &THERMOSTAT &NOSE LENGTH 3 - YOSHIDA 3 - TIMECON 1000 MTS 2 + TIMECON 1000 + YOSHIDA 3 &END NOSE - &END + &END THERMOSTAT &END MD &END MOTION + +&FORCE_EVAL + METHOD FIST + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/acn.pot + &CHARGE + ATOM CT + CHARGE -0.479 + &END CHARGE + &CHARGE + ATOM YC + CHARGE 0.481 + &END CHARGE + &CHARGE + ATOM YN + CHARGE -0.532 + &END CHARGE + &CHARGE + ATOM HC + CHARGE 0.177 + &END CHARGE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA .44 + EWALD_TYPE SPME + GMAX 32 + O_SPLINE 6 + &END EWALD + &END POISSON + &PRINT + &FF_INFO + SPLINE_DATA + &END FF_INFO + &END PRINT + &END MM + &SUBSYS + &CELL + ABC 27.0 27.0 27.0 + &END CELL + &TOPOLOGY + CONNECTIVITY GENERATE + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/acn.pdb + MOL_CHECK + &DUMP_PDB + &END DUMP_PDB + &DUMP_PSF + &END DUMP_PSF + &GENERATE + BONDPARM_FACTOR 1.31 + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-4/acn_respa.inp b/tests/Fist/regtest-4/acn_respa.inp index bf15b87c0e..622d81d389 100644 --- a/tests/Fist/regtest-4/acn_respa.inp +++ b/tests/Fist/regtest-4/acn_respa.inp @@ -1,66 +1,86 @@ +&GLOBAL + IOLEVEL LOW + PROJECT acn_respa + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 4 + TEMPERATURE 300 + TIMESTEP 2.5 + &RESPA + FREQUENCY 5 + &END RESPA + &END MD +&END MOTION + &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 2 1 -&END + FORCE_EVAL_ORDER 2 1 +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - PARM_FILE_NAME ../sample_pot/acn_respa.pot - PARMTYPE CHM - &CHARGE + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/acn_respa.pot + &CHARGE ATOM CT CHARGE 0.000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM YC - CHARGE 0.000 - &END CHARGE - &CHARGE + CHARGE 0.000 + &END CHARGE + &CHARGE ATOM YN CHARGE 0.000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM HC - CHARGE 0.000 - &END CHARGE + CHARGE 0.000 + &END CHARGE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE SPME ALPHA .44 + EWALD_TYPE SPME GMAX 32 O_SPLINE 6 &END EWALD &END POISSON &END MM &END FORCE_EVAL + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - PARM_FILE_NAME ../sample_pot/acn.pot - PARMTYPE CHM - &CHARGE + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/acn.pot + &CHARGE ATOM CT CHARGE -0.479 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM YC - CHARGE 0.481 - &END CHARGE - &CHARGE + CHARGE 0.481 + &END CHARGE + &CHARGE ATOM YN CHARGE -0.532 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM HC - CHARGE 0.177 - &END CHARGE + CHARGE 0.177 + &END CHARGE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE SPME ALPHA .44 + EWALD_TYPE SPME GMAX 32 O_SPLINE 6 &END EWALD @@ -72,28 +92,12 @@ &END CELL &TOPOLOGY CONNECTIVITY GENERATE - &GENERATE - BONDPARM_FACTOR 1.31 - &END - MOL_CHECK + COORDINATE pdb COORD_FILE_NAME ../sample_pdb/acn.pdb - COORDINATE pdb + MOL_CHECK + &GENERATE + BONDPARM_FACTOR 1.31 + &END GENERATE &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT acn_respa - RUN_TYPE md - IOLEVEL LOW -&END GLOBAL -&MOTION - &MD - &RESPA - FREQUENCY 5 - &END RESPA - ENSEMBLE NVE - STEPS 4 - TIMESTEP 2.5 - TEMPERATURE 300 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-4/cycbut.inp b/tests/Fist/regtest-4/cycbut.inp index 7418eb82f5..d8389606ab 100644 --- a/tests/Fist/regtest-4/cycbut.inp +++ b/tests/Fist/regtest-4/cycbut.inp @@ -1,14 +1,29 @@ +&GLOBAL + PRINT_LEVEL DEBUG + PROJECT cycbut + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/cycbut.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/cycbut.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 29 &END EWALD &END POISSON @@ -18,53 +33,40 @@ ABC 50.0 50.0 50.0 &END CELL &COORD - C3 3.4814498716 1.3964053248 0.0145450746 - HC 4.5124356300 1.0357591247 0.0126308920 - HC 2.9917191503 1.0134037365 0.9124136520 - HC 2.9750899714 0.9741929756 -0.8561032497 - CC 3.4307373671 2.8999755033 -0.0189345023 - CC 2.3542130518 3.8460388581 -0.0193762289 - C3 0.8558431561 3.7110059596 0.0137189651 - HC 0.5534454964 2.6612798024 0.0104717657 - HC 0.4454406534 4.1781300303 0.9114106446 - HC 0.4056232562 4.1946837379 -0.8556735928 - CD 3.2609713397 4.8776070214 -0.0197188218 - C3 3.2096815229 6.3810144462 0.0129851311 - HC 2.1783422660 6.7406620540 0.0114145825 - HC 3.6997457904 6.7646878598 0.9103553313 - HC 3.7154576465 6.8029592927 -0.8580992975 - CD 4.3374510627 3.9320959373 -0.0192905622 - C3 5.8348818088 4.0761386219 0.0138073758 - HC 6.3258688778 3.1005259070 0.0111958074 - HC 6.1876869265 4.6335014849 -0.8565526419 - HC 6.1514990378 4.6109432725 0.9117994593 - &END - &TOPOLOGY - CHARGE_BETA - CONN_FILE_NAME ../sample_psf/cycbut.psf - CONNECTIVITY UPSF - COORD_FILE_NAME ../sample_pdb/cycbut.pdb - COORDINATE PDB - EXCLUDE_EI 1-3 - EXCLUDE_VDW 1-3 - &END TOPOLOGY + C3 3.4814498716 1.3964053248 0.0145450746 + HC 4.5124356300 1.0357591247 0.0126308920 + HC 2.9917191503 1.0134037365 0.9124136520 + HC 2.9750899714 0.9741929756 -0.8561032497 + CC 3.4307373671 2.8999755033 -0.0189345023 + CC 2.3542130518 3.8460388581 -0.0193762289 + C3 0.8558431561 3.7110059596 0.0137189651 + HC 0.5534454964 2.6612798024 0.0104717657 + HC 0.4454406534 4.1781300303 0.9114106446 + HC 0.4056232562 4.1946837379 -0.8556735928 + CD 3.2609713397 4.8776070214 -0.0197188218 + C3 3.2096815229 6.3810144462 0.0129851311 + HC 2.1783422660 6.7406620540 0.0114145825 + HC 3.6997457904 6.7646878598 0.9103553313 + HC 3.7154576465 6.8029592927 -0.8580992975 + CD 4.3374510627 3.9320959373 -0.0192905622 + C3 5.8348818088 4.0761386219 0.0138073758 + HC 6.3258688778 3.1005259070 0.0111958074 + HC 6.1876869265 4.6335014849 -0.8565526419 + HC 6.1514990378 4.6109432725 0.9117994593 + &END COORD &PRINT &TOPOLOGY_INFO UTIL_INFO - &END - &END + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CHARGE_BETA + CONNECTIVITY UPSF + CONN_FILE_NAME ../sample_psf/cycbut.psf + COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/cycbut.pdb + EXCLUDE_EI 1-3 + EXCLUDE_VDW 1-3 + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT cycbut - PRINT_LEVEL DEBUG - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-4/cyhex.inp b/tests/Fist/regtest-4/cyhex.inp index 9e7b9cc722..274fde3db1 100644 --- a/tests/Fist/regtest-4/cyhex.inp +++ b/tests/Fist/regtest-4/cyhex.inp @@ -1,14 +1,29 @@ +&GLOBAL + PRINT_LEVEL DEBUG + PROJECT cyhex + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 0.0 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/cyhex.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/cyhex.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 29 &END EWALD &END POISSON @@ -17,32 +32,19 @@ &CELL ABC 50.0 50.0 50.0 &END CELL - &TOPOLOGY - CHARGE_BETA - CONN_FILE_NAME ../sample_psf/cyhex.psf - CONNECTIVITY UPSF - COORD_FILE_NAME ../sample_pdb/cyhex.pdb - COORDINATE PDB - EXCLUDE_EI 1-3 - EXCLUDE_VDW 1-3 - &END TOPOLOGY &PRINT &TOPOLOGY_INFO UTIL_INFO - &END - &END + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CHARGE_BETA + CONNECTIVITY UPSF + CONN_FILE_NAME ../sample_psf/cyhex.psf + COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/cyhex.pdb + EXCLUDE_EI 1-3 + EXCLUDE_VDW 1-3 + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT cyhex - PRINT_LEVEL DEBUG - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 0.0 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-4/ethene-ck-restraint.inp b/tests/Fist/regtest-4/ethene-ck-restraint.inp index f6f576660b..d11834a5e8 100644 --- a/tests/Fist/regtest-4/ethene-ck-restraint.inp +++ b/tests/Fist/regtest-4/ethene-ck-restraint.inp @@ -1,9 +1,57 @@ +&GLOBAL + PROJECT ethene-ck-restraint + RUN_TYPE md +&END GLOBAL + +&MOTION + &CONSTRAINT + &COLLECTIVE + COLVAR 1 + MOLECULE 1 + TARGET [deg] 180.0 + &RESTRAINT + K [kcalmol] 0.0 + &END RESTRAINT + &END COLLECTIVE + &COLLECTIVE + COLVAR 2 + MOLECULE 1 + TARGET [deg] 180.0 + &RESTRAINT + K [hartree] 0.0 + &END RESTRAINT + &END COLLECTIVE + &COLLECTIVE + COLVAR 3 + MOLECULE 1 + TARGET [deg] 180.0 + &RESTRAINT + K [kcalmol] 0.0 + &END RESTRAINT + &END COLLECTIVE + &COLLECTIVE + COLVAR 4 + MOLECULE 1 + TARGET [deg] 180.0 + &RESTRAINT + K [eV] 0.0 + &END RESTRAINT + &END COLLECTIVE + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/ethene_fake.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/ethene_fake.pot &CHARGE ATOM CE2 CHARGE -0.42 @@ -15,8 +63,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -26,75 +74,29 @@ &CELL ABC 24.955 24.955 24.955 &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/ethene.pdb - COORDINATE pdb - &END TOPOLOGY &COLVAR &TORSION - ATOMS 3 1 2 4 - &END - &END - &COLVAR - &TORSION - ATOMS 3 1 2 6 - &END - &END - &COLVAR - &TORSION - ATOMS 5 1 2 4 - &END - &END - &COLVAR - &TORSION - ATOMS 5 1 2 6 + ATOMS 3 1 2 4 &END TORSION - &END + &END COLVAR + &COLVAR + &TORSION + ATOMS 3 1 2 6 + &END TORSION + &END COLVAR + &COLVAR + &TORSION + ATOMS 5 1 2 4 + &END TORSION + &END COLVAR + &COLVAR + &TORSION + ATOMS 5 1 2 6 + &END TORSION + &END COLVAR + &TOPOLOGY + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/ethene.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ethene-ck-restraint - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD - &CONSTRAINT - &COLLECTIVE - TARGET [deg] 180.0 - MOLECULE 1 - COLVAR 1 - &RESTRAINT - K [kcalmol] 0.0 - &END - &END COLLECTIVE - &COLLECTIVE - TARGET [deg] 180.0 - MOLECULE 1 - COLVAR 2 - &RESTRAINT - K [hartree] 0.0 - &END - &END COLLECTIVE - &COLLECTIVE - TARGET [deg] 180.0 - MOLECULE 1 - COLVAR 3 - &RESTRAINT - K [kcalmol] 0.0 - &END - &END COLLECTIVE - &COLLECTIVE - TARGET [deg] 180.0 - MOLECULE 1 - COLVAR 4 - &RESTRAINT - K [eV] 0.0 - &END - &END COLLECTIVE - &END CONSTRAINT -&END MOTION diff --git a/tests/Fist/regtest-4/ethene-no-restraint.inp b/tests/Fist/regtest-4/ethene-no-restraint.inp index 3fb75868b2..924aea215a 100644 --- a/tests/Fist/regtest-4/ethene-no-restraint.inp +++ b/tests/Fist/regtest-4/ethene-no-restraint.inp @@ -1,9 +1,23 @@ +&GLOBAL + PROJECT ethene-no-restraint + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/ethene_fake.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/ethene_fake.pot &CHARGE ATOM CE2 CHARGE -0.42 @@ -15,8 +29,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -26,41 +40,29 @@ &CELL ABC 24.955 24.955 24.955 &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/ethene.pdb - COORDINATE pdb - &END TOPOLOGY &COLVAR &TORSION - ATOMS 3 1 2 4 - &END - &END - &COLVAR - &TORSION - ATOMS 3 1 2 6 - &END - &END - &COLVAR - &TORSION - ATOMS 5 1 2 4 - &END - &END - &COLVAR - &TORSION - ATOMS 5 1 2 6 + ATOMS 3 1 2 4 &END TORSION - &END + &END COLVAR + &COLVAR + &TORSION + ATOMS 3 1 2 6 + &END TORSION + &END COLVAR + &COLVAR + &TORSION + ATOMS 5 1 2 4 + &END TORSION + &END COLVAR + &COLVAR + &TORSION + ATOMS 5 1 2 6 + &END TORSION + &END COLVAR + &TOPOLOGY + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/ethene.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ethene-no-restraint - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-4/ethene-restraint.inp b/tests/Fist/regtest-4/ethene-restraint.inp index e53abc5afc..af97a9f68e 100644 --- a/tests/Fist/regtest-4/ethene-restraint.inp +++ b/tests/Fist/regtest-4/ethene-restraint.inp @@ -1,9 +1,57 @@ +&GLOBAL + PROJECT ethene-restraint + RUN_TYPE md +&END GLOBAL + +&MOTION + &CONSTRAINT + &COLLECTIVE + COLVAR 1 + MOLECULE 1 + TARGET [deg] 0.0 + &RESTRAINT + K [kcalmol] 4.90 + &END RESTRAINT + &END COLLECTIVE + &COLLECTIVE + COLVAR 2 + MOLECULE 1 + TARGET [deg] 180.0 + &RESTRAINT + K [kcalmol] 4.90 + &END RESTRAINT + &END COLLECTIVE + &COLLECTIVE + COLVAR 3 + MOLECULE 1 + TARGET [deg] 180.0 + &RESTRAINT + K [kcalmol] 4.90 + &END RESTRAINT + &END COLLECTIVE + &COLLECTIVE + COLVAR 4 + MOLECULE 1 + TARGET [deg] 0.0 + &RESTRAINT + K [kcalmol] 4.90 + &END RESTRAINT + &END COLLECTIVE + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/ethene_fake.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/ethene_fake.pot &CHARGE ATOM CE2 CHARGE -0.42 @@ -15,8 +63,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -26,75 +74,29 @@ &CELL ABC 24.955 24.955 24.955 &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/ethene.pdb - COORDINATE pdb - &END TOPOLOGY &COLVAR &TORSION - ATOMS 3 1 2 4 - &END - &END - &COLVAR - &TORSION - ATOMS 3 1 2 6 - &END - &END - &COLVAR - &TORSION - ATOMS 5 1 2 4 - &END - &END - &COLVAR - &TORSION - ATOMS 5 1 2 6 + ATOMS 3 1 2 4 &END TORSION - &END + &END COLVAR + &COLVAR + &TORSION + ATOMS 3 1 2 6 + &END TORSION + &END COLVAR + &COLVAR + &TORSION + ATOMS 5 1 2 4 + &END TORSION + &END COLVAR + &COLVAR + &TORSION + ATOMS 5 1 2 6 + &END TORSION + &END COLVAR + &TOPOLOGY + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/ethene.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ethene-restraint - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD - &CONSTRAINT - &COLLECTIVE - TARGET [deg] 0.0 - MOLECULE 1 - COLVAR 1 - &RESTRAINT - K [kcalmol] 4.90 - &END - &END COLLECTIVE - &COLLECTIVE - TARGET [deg] 180.0 - MOLECULE 1 - COLVAR 2 - &RESTRAINT - K [kcalmol] 4.90 - &END - &END COLLECTIVE - &COLLECTIVE - TARGET [deg] 180.0 - MOLECULE 1 - COLVAR 3 - &RESTRAINT - K [kcalmol] 4.90 - &END - &END COLLECTIVE - &COLLECTIVE - TARGET [deg] 0.0 - MOLECULE 1 - COLVAR 4 - &RESTRAINT - K [kcalmol] 4.90 - &END - &END COLLECTIVE - &END CONSTRAINT -&END MOTION diff --git a/tests/Fist/regtest-4/ethene-restraint2.inp b/tests/Fist/regtest-4/ethene-restraint2.inp index 68c7b1f577..cb971b5583 100644 --- a/tests/Fist/regtest-4/ethene-restraint2.inp +++ b/tests/Fist/regtest-4/ethene-restraint2.inp @@ -1,9 +1,57 @@ +&GLOBAL + PROJECT ethene-restraint2 + RUN_TYPE md +&END GLOBAL + +&MOTION + &CONSTRAINT + &COLLECTIVE + COLVAR 1 + MOLECULE 1 + TARGET [deg] 0.0 + &RESTRAINT + K [kcalmol] 4.90 + &END RESTRAINT + &END COLLECTIVE + &COLLECTIVE + COLVAR 2 + MOLECULE 1 + TARGET [deg] 180.0 + &RESTRAINT + K [kcalmol] 4.90 + &END RESTRAINT + &END COLLECTIVE + &COLLECTIVE + COLVAR 3 + MOLECULE 1 + TARGET [deg] -180.0 + &RESTRAINT + K [kcalmol] 4.90 + &END RESTRAINT + &END COLLECTIVE + &COLLECTIVE + COLVAR 4 + MOLECULE 1 + TARGET [deg] 0.0 + &RESTRAINT + K [kcalmol] 4.90 + &END RESTRAINT + &END COLLECTIVE + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/ethene_fake.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/ethene_fake.pot &CHARGE ATOM CE2 CHARGE -0.42 @@ -15,8 +63,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -26,75 +74,29 @@ &CELL ABC 24.955 24.955 24.955 &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/ethene.pdb - COORDINATE pdb - &END TOPOLOGY &COLVAR &TORSION - ATOMS 3 1 2 4 - &END - &END - &COLVAR - &TORSION - ATOMS 3 1 2 6 - &END - &END - &COLVAR - &TORSION - ATOMS 5 1 2 4 - &END - &END - &COLVAR - &TORSION - ATOMS 5 1 2 6 + ATOMS 3 1 2 4 &END TORSION - &END + &END COLVAR + &COLVAR + &TORSION + ATOMS 3 1 2 6 + &END TORSION + &END COLVAR + &COLVAR + &TORSION + ATOMS 5 1 2 4 + &END TORSION + &END COLVAR + &COLVAR + &TORSION + ATOMS 5 1 2 6 + &END TORSION + &END COLVAR + &TOPOLOGY + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/ethene.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ethene-restraint2 - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD - &CONSTRAINT - &COLLECTIVE - TARGET [deg] 0.0 - MOLECULE 1 - COLVAR 1 - &RESTRAINT - K [kcalmol] 4.90 - &END - &END COLLECTIVE - &COLLECTIVE - TARGET [deg] 180.0 - MOLECULE 1 - COLVAR 2 - &RESTRAINT - K [kcalmol] 4.90 - &END - &END COLLECTIVE - &COLLECTIVE - TARGET [deg] -180.0 - MOLECULE 1 - COLVAR 3 - &RESTRAINT - K [kcalmol] 4.90 - &END - &END COLLECTIVE - &COLLECTIVE - TARGET [deg] 0.0 - MOLECULE 1 - COLVAR 4 - &RESTRAINT - K [kcalmol] 4.90 - &END - &END COLLECTIVE - &END CONSTRAINT -&END MOTION diff --git a/tests/Fist/regtest-4/ethene_colv0.inp b/tests/Fist/regtest-4/ethene_colv0.inp index c0168a7a3b..ce8b0681c7 100644 --- a/tests/Fist/regtest-4/ethene_colv0.inp +++ b/tests/Fist/regtest-4/ethene_colv0.inp @@ -1,9 +1,33 @@ +&GLOBAL + PROJECT ethene_colv0 + RUN_TYPE md +&END GLOBAL + +&MOTION + &CONSTRAINT + &COLLECTIVE + COLVAR 1 + MOLECULE 1 + &END COLLECTIVE + &COLLECTIVE + COLVAR 2 + MOLECULE 1 + &END COLLECTIVE + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 50 + TEMPERATURE 500 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/charmm.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/charmm.pot &CHARGE ATOM CE2 CHARGE -0.42 @@ -15,8 +39,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -26,41 +50,19 @@ &CELL ABC 24.955 24.955 24.955 &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/ethene.pdb - COORDINATE pdb - &END TOPOLOGY &COLVAR &ANGLE ATOMS 6 2 4 - &END - &END + &END ANGLE + &END COLVAR &COLVAR &ANGLE ATOMS 5 1 3 - &END - &END + &END ANGLE + &END COLVAR + &TOPOLOGY + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/ethene.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ethene_colv0 - RUN_TYPE md -&END GLOBAL -&MOTION - &CONSTRAINT - &COLLECTIVE - MOLECULE 1 - COLVAR 1 - &END COLLECTIVE - &COLLECTIVE - MOLECULE 1 - COLVAR 2 - &END COLLECTIVE - &END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 50 - TIMESTEP 0.5 - TEMPERATURE 500 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-4/ethene_colv1.inp b/tests/Fist/regtest-4/ethene_colv1.inp index 6886ed60e0..9857e13985 100644 --- a/tests/Fist/regtest-4/ethene_colv1.inp +++ b/tests/Fist/regtest-4/ethene_colv1.inp @@ -1,9 +1,35 @@ +&GLOBAL + PROJECT ethene_colv1 + RUN_TYPE md +&END GLOBAL + +&MOTION + &CONSTRAINT + &COLLECTIVE + COLVAR 1 + MOLECULE 1 + TARGET 2.09433 + &END COLLECTIVE + &COLLECTIVE + COLVAR 2 + MOLECULE 1 + TARGET 2.09433 + &END COLLECTIVE + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 50 + TEMPERATURE 500 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/charmm.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/charmm.pot &CHARGE ATOM CE2 CHARGE -0.42 @@ -15,8 +41,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -26,43 +52,19 @@ &CELL ABC 24.955 24.955 24.955 &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/ethene.pdb - COORDINATE pdb - &END TOPOLOGY &COLVAR &ANGLE ATOMS 6 2 4 - &END - &END + &END ANGLE + &END COLVAR &COLVAR &ANGLE ATOMS 5 1 3 - &END - &END + &END ANGLE + &END COLVAR + &TOPOLOGY + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/ethene.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ethene_colv1 - RUN_TYPE md -&END GLOBAL -&MOTION - &CONSTRAINT - &COLLECTIVE - TARGET 2.09433 - MOLECULE 1 - COLVAR 1 - &END COLLECTIVE - &COLLECTIVE - TARGET 2.09433 - MOLECULE 1 - COLVAR 2 - &END COLLECTIVE - &END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 50 - TIMESTEP 0.5 - TEMPERATURE 500 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-4/ethene_colv1_growth.inp b/tests/Fist/regtest-4/ethene_colv1_growth.inp index f20219a2c0..7d3d4d510f 100644 --- a/tests/Fist/regtest-4/ethene_colv1_growth.inp +++ b/tests/Fist/regtest-4/ethene_colv1_growth.inp @@ -1,9 +1,43 @@ +&GLOBAL + PROJECT ethene_colv1_growth + RUN_TYPE md +&END GLOBAL + +&MOTION + &CONSTRAINT + SHAKE_TOLERANCE 1.0E-4 + &COLLECTIVE + COLVAR 1 + MOLECULE 1 + TARGET 2.093 + TARGET_GROWTH [rad*fs^-1] 0.01 + &END COLLECTIVE + &COLLECTIVE + COLVAR 2 + MOLECULE 1 + TARGET 2.093 + TARGET_GROWTH [rad*fs^-1] -0.01 + &END COLLECTIVE + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 50 + TEMPERATURE 500 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/charmm.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/charmm.pot + &BEND + ATOMS HE2 CE2 HE2 + K 0.0 + THETA0 [deg] 120.0 + &END BEND &CHARGE ATOM CE2 CHARGE -0.42 @@ -12,16 +46,11 @@ ATOM HE2 CHARGE 0.21 &END CHARGE - &BEND - ATOMS HE2 CE2 HE2 - K 0.0 - THETA0 [deg] 120.0 - &END &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -31,46 +60,19 @@ &CELL ABC 24.955 24.955 24.955 &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/ethene.pdb - COORDINATE pdb - &END TOPOLOGY &COLVAR &ANGLE ATOMS 6 2 4 - &END - &END + &END ANGLE + &END COLVAR &COLVAR &ANGLE ATOMS 5 1 3 - &END - &END + &END ANGLE + &END COLVAR + &TOPOLOGY + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/ethene.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ethene_colv1_growth - RUN_TYPE md -&END GLOBAL -&MOTION - &CONSTRAINT - SHAKE_TOLERANCE 1.0E-4 - &COLLECTIVE - TARGET 2.093 - TARGET_GROWTH [rad*fs^-1] 0.01 - MOLECULE 1 - COLVAR 1 - &END COLLECTIVE - &COLLECTIVE - TARGET 2.093 - TARGET_GROWTH [rad*fs^-1] -0.01 - MOLECULE 1 - COLVAR 2 - &END COLLECTIVE - &END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 50 - TIMESTEP 0.5 - TEMPERATURE 500 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-4/ethene_colv1_growth_lim.inp b/tests/Fist/regtest-4/ethene_colv1_growth_lim.inp index 3b3633b126..e3cd9399ba 100644 --- a/tests/Fist/regtest-4/ethene_colv1_growth_lim.inp +++ b/tests/Fist/regtest-4/ethene_colv1_growth_lim.inp @@ -1,9 +1,45 @@ +&GLOBAL + PROJECT ethene_colv1_growth_lim + RUN_TYPE md +&END GLOBAL + +&MOTION + &CONSTRAINT + SHAKE_TOLERANCE 1.0E-4 + &COLLECTIVE + COLVAR 1 + MOLECULE 1 + TARGET 2.093 + TARGET_GROWTH [rad*fs^-1] 0.01 + TARGET_LIMIT 2.2 + &END COLLECTIVE + &COLLECTIVE + COLVAR 2 + MOLECULE 1 + TARGET 2.093 + TARGET_GROWTH [rad*fs^-1] -0.01 + TARGET_LIMIT 1.9 + &END COLLECTIVE + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 50 + TEMPERATURE 500 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/charmm.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/charmm.pot + &BEND + ATOMS HE2 CE2 HE2 + K 0.0 + THETA0 [deg] 120.0 + &END BEND &CHARGE ATOM CE2 CHARGE -0.42 @@ -12,16 +48,11 @@ ATOM HE2 CHARGE 0.21 &END CHARGE - &BEND - ATOMS HE2 CE2 HE2 - K 0.0 - THETA0 [deg] 120.0 - &END &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -31,48 +62,19 @@ &CELL ABC 24.955 24.955 24.955 &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/ethene.pdb - COORDINATE pdb - &END TOPOLOGY &COLVAR &ANGLE ATOMS 6 2 4 - &END - &END + &END ANGLE + &END COLVAR &COLVAR &ANGLE ATOMS 5 1 3 - &END - &END + &END ANGLE + &END COLVAR + &TOPOLOGY + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/ethene.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ethene_colv1_growth_lim - RUN_TYPE md -&END GLOBAL -&MOTION - &CONSTRAINT - SHAKE_TOLERANCE 1.0E-4 - &COLLECTIVE - TARGET 2.093 - TARGET_GROWTH [rad*fs^-1] 0.01 - TARGET_LIMIT 2.2 - MOLECULE 1 - COLVAR 1 - &END COLLECTIVE - &COLLECTIVE - TARGET 2.093 - TARGET_GROWTH [rad*fs^-1] -0.01 - TARGET_LIMIT 1.9 - MOLECULE 1 - COLVAR 2 - &END COLLECTIVE - &END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 50 - TIMESTEP 0.5 - TEMPERATURE 500 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-4/ethene_colv1_npt.inp b/tests/Fist/regtest-4/ethene_colv1_npt.inp index 7628721f7e..01b26430ae 100644 --- a/tests/Fist/regtest-4/ethene_colv1_npt.inp +++ b/tests/Fist/regtest-4/ethene_colv1_npt.inp @@ -1,9 +1,46 @@ +&GLOBAL + PROJECT ethene_colv1_npt + RUN_TYPE md +&END GLOBAL + +&MOTION + &CONSTRAINT + &COLLECTIVE + COLVAR 1 + MOLECULE 1 + TARGET 2.09433 + &END COLLECTIVE + &COLLECTIVE + COLVAR 2 + MOLECULE 1 + TARGET 2.09433 + &END COLLECTIVE + &END CONSTRAINT + &MD + ENSEMBLE NPT_I + STEPS 50 + TEMPERATURE 298 + TIMESTEP 2.5 + &BAROSTAT + &END BAROSTAT + &THERMOSTAT + &NOSE + LENGTH 1 + MTS 2 + TIMECON 500 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD - parm_file_name ../sample_pot/charmm.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/charmm.pot &CHARGE ATOM CE2 CHARGE -0.42 @@ -15,8 +52,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -26,54 +63,19 @@ &CELL ABC 24.955 24.955 24.955 &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/ethene.pdb - COORDINATE pdb - &END TOPOLOGY &COLVAR &ANGLE ATOMS 6 2 4 - &END - &END + &END ANGLE + &END COLVAR &COLVAR &ANGLE ATOMS 5 1 3 - &END - &END + &END ANGLE + &END COLVAR + &TOPOLOGY + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/ethene.pdb + &END TOPOLOGY &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PROJECT ethene_colv1_npt - RUN_TYPE md -&END GLOBAL -&MOTION - &CONSTRAINT - &COLLECTIVE - TARGET 2.09433 - MOLECULE 1 - COLVAR 1 - &END COLLECTIVE - &COLLECTIVE - TARGET 2.09433 - MOLECULE 1 - COLVAR 2 - &END COLLECTIVE - &END CONSTRAINT - &MD - ENSEMBLE NPT_I - STEPS 50 - TIMESTEP 2.5 - TEMPERATURE 298 - &THERMOSTAT - &NOSE - LENGTH 1 - YOSHIDA 3 - TIMECON 500 - MTS 2 - &END NOSE - &END - &BAROSTAT - &END - &END MD -&END MOTION diff --git a/tests/Fist/regtest-4/ethene_colv2.inp b/tests/Fist/regtest-4/ethene_colv2.inp index 925e110e30..320d9207c0 100644 --- a/tests/Fist/regtest-4/ethene_colv2.inp +++ b/tests/Fist/regtest-4/ethene_colv2.inp @@ -1,9 +1,35 @@ +&GLOBAL + PROJECT ethene_colv2 + RUN_TYPE md +&END GLOBAL + +&MOTION + &CONSTRAINT + &COLLECTIVE + COLVAR 1 + MOLECULE 1 + TARGET 0.34905 + &END COLLECTIVE + &COLLECTIVE + COLVAR 2 + MOLECULE 1 + TARGET 2.09433 + &END COLLECTIVE + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 50 + TEMPERATURE 500 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/charmm.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/charmm.pot &CHARGE ATOM CE2 CHARGE -0.42 @@ -15,8 +41,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -26,43 +52,19 @@ &CELL ABC 24.955 24.955 24.955 &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/ethene.pdb - COORDINATE pdb - &END TOPOLOGY &COLVAR &TORSION ATOMS 3 2 1 4 - &END - &END + &END TORSION + &END COLVAR &COLVAR &ANGLE ATOMS 5 1 3 - &END - &END + &END ANGLE + &END COLVAR + &TOPOLOGY + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/ethene.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ethene_colv2 - RUN_TYPE md -&END GLOBAL -&MOTION - &CONSTRAINT - &COLLECTIVE - TARGET 0.34905 - MOLECULE 1 - COLVAR 1 - &END COLLECTIVE - &COLLECTIVE - TARGET 2.09433 - MOLECULE 1 - COLVAR 2 - &END COLLECTIVE - &END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 50 - TIMESTEP 0.5 - TEMPERATURE 500 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-4/ethene_colv2_npt.inp b/tests/Fist/regtest-4/ethene_colv2_npt.inp index e110e4d3e8..dee4ba0a11 100644 --- a/tests/Fist/regtest-4/ethene_colv2_npt.inp +++ b/tests/Fist/regtest-4/ethene_colv2_npt.inp @@ -1,9 +1,46 @@ +&GLOBAL + PROJECT ethene_colv2_npt + RUN_TYPE md +&END GLOBAL + +&MOTION + &CONSTRAINT + &COLLECTIVE + COLVAR 1 + MOLECULE 1 + TARGET 0.34905 + &END COLLECTIVE + &COLLECTIVE + COLVAR 2 + MOLECULE 1 + TARGET 2.09433 + &END COLLECTIVE + &END CONSTRAINT + &MD + ENSEMBLE NPT_I + STEPS 50 + TEMPERATURE 298 + TIMESTEP 2.5 + &BAROSTAT + &END BAROSTAT + &THERMOSTAT + &NOSE + LENGTH 1 + MTS 2 + TIMECON 500 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD - parm_file_name ../sample_pot/charmm.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/charmm.pot &CHARGE ATOM CE2 CHARGE -0.42 @@ -15,8 +52,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -26,54 +63,19 @@ &CELL ABC 24.955 24.955 24.955 &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/ethene.pdb - COORDINATE pdb - &END TOPOLOGY &COLVAR &TORSION ATOMS 3 2 1 4 - &END - &END + &END TORSION + &END COLVAR &COLVAR &ANGLE ATOMS 5 1 3 - &END - &END + &END ANGLE + &END COLVAR + &TOPOLOGY + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/ethene.pdb + &END TOPOLOGY &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PROJECT ethene_colv2_npt - RUN_TYPE md -&END GLOBAL -&MOTION - &CONSTRAINT - &COLLECTIVE - TARGET 0.34905 - MOLECULE 1 - COLVAR 1 - &END COLLECTIVE - &COLLECTIVE - TARGET 2.09433 - MOLECULE 1 - COLVAR 2 - &END COLLECTIVE - &END CONSTRAINT - &MD - ENSEMBLE NPT_I - STEPS 50 - TIMESTEP 2.5 - TEMPERATURE 298 - &THERMOSTAT - &NOSE - LENGTH 1 - YOSHIDA 3 - TIMECON 500 - MTS 2 - &END NOSE - &END - &BAROSTAT - &END - &END MD -&END MOTION diff --git a/tests/Fist/regtest-4/gly_amber.inp b/tests/Fist/regtest-4/gly_amber.inp index 5d1e631b35..7a31e789c3 100644 --- a/tests/Fist/regtest-4/gly_amber.inp +++ b/tests/Fist/regtest-4/gly_amber.inp @@ -1,21 +1,36 @@ +&GLOBAL + PRINT_LEVEL DEBUG + PROJECT gly_amber + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TEMPERATURE 0.0 + TIMESTEP 1.0 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD + EI_SCALE14 0.8333333 + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/gly.pot + SHIFT_CUTOFF .false. ! PARM91 ! VDW_SCALE14 0.5 ! EI_SCALE14 0.5 ! PARM94 and Following VDW_SCALE14 0.5 - EI_SCALE14 0.8333333 - parm_file_name ../sample_pot/gly.pot - parmtype CHM - SHIFT_CUTOFF .false. &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 51 &END EWALD &END POISSON @@ -24,33 +39,21 @@ &CELL ABC 30.0 30.0 30.0 &END CELL - &TOPOLOGY - CONN_FILE_NAME ../sample_psf/gly.psf - CONNECTIVITY UPSF - COORD_FILE_NAME ../sample_pdb/gly.pdb - COORDINATE PDB - &END TOPOLOGY &PRINT &TOPOLOGY_INFO UTIL_INFO - &END - &END + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE_NAME ../sample_psf/gly.psf + COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/gly.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT gly_amber - PRINT_LEVEL DEBUG - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 1 - TIMESTEP 1.0 - TEMPERATURE 0.0 - &END MD -&END MOTION + # Amber results # BOND = 0.0203 ANGLE = 0.0722 DIHED = 10.8805 # VDWAALS = -0.1629 EEL = -82.1936 HBOND = 0.0000 -# 1-4 VDW = 3.5047 1-4 EEL = 48.3910 RESTRAINT = 0.0000 +# 1-4 VDW = 3.5047 1-4 EEL = 48.3910 RESTRAINT = 0.0000 \ No newline at end of file diff --git a/tests/Fist/regtest-4/h2o2_amber.inp b/tests/Fist/regtest-4/h2o2_amber.inp index 76a05e53b0..3b43e30e19 100644 --- a/tests/Fist/regtest-4/h2o2_amber.inp +++ b/tests/Fist/regtest-4/h2o2_amber.inp @@ -1,21 +1,36 @@ +&GLOBAL + PRINT_LEVEL DEBUG + PROJECT h2o2_amber + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TEMPERATURE 0.0 + TIMESTEP 1.0 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD + EI_SCALE14 0.8333333 + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/h2o2_amber.pot + SHIFT_CUTOFF .false. ! PARM91 ! VDW_SCALE14 0.5 ! EI_SCALE14 0.5 ! PARM94 and Following VDW_SCALE14 0.5 - EI_SCALE14 0.8333333 - parm_file_name ../sample_pot/h2o2_amber.pot - parmtype CHM - SHIFT_CUTOFF .false. &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 51 &END EWALD &END POISSON @@ -24,33 +39,21 @@ &CELL ABC 20.0 20.0 20.0 &END CELL - &TOPOLOGY - CONN_FILE_NAME ../sample_psf/h2o2_amber.psf - CONNECTIVITY UPSF - COORD_FILE_NAME ../sample_pdb/h2o2_amber.pdb - COORDINATE PDB - &END TOPOLOGY &PRINT &TOPOLOGY_INFO UTIL_INFO - &END - &END + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE_NAME ../sample_psf/h2o2_amber.psf + COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/h2o2_amber.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o2_amber - PRINT_LEVEL DEBUG - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 1 - TIMESTEP 1.0 - TEMPERATURE 0.0 - &END MD -&END MOTION + # Amber results # BOND = 2.2271 ANGLE = 0.3320 DIHED = 0.6088 # VDWAALS = -0.0014 EEL = -0.0159 HBOND = 0.0000 -# 1-4 VDW = 0.0000 1-4 EEL = 20.9514 RESTRAINT = 0.0000 +# 1-4 VDW = 0.0000 1-4 EEL = 20.9514 RESTRAINT = 0.0000 \ No newline at end of file diff --git a/tests/Fist/regtest-4/lewis.inp b/tests/Fist/regtest-4/lewis.inp index 31c2c18c93..0e0745846c 100644 --- a/tests/Fist/regtest-4/lewis.inp +++ b/tests/Fist/regtest-4/lewis.inp @@ -24,22 +24,12 @@ @SET RHOVH3 1.077390 @SET RHOVH4 1.129700 @SET RCUTOFF 9.00000 - &FORCE_EVAL METHOD Fist &MM &FORCEFIELD DO_NONBONDED EI_SCALE14 1. - &SPLINE - #EMAX_ACCURACY 100 - EMAX_SPLINE 100 - EPS_SPLINE 1.E-2 ! for regtesting only - #NPOINTS 100000 - R0_NB [angstrom] 0.05 - RCUT_NB [angstrom] ${RCUTOFF} - #UNIQUE_SPLINE .FALSE. - &END SPLINE &CHARGE ATOM O #CHARGE ${QO} @@ -57,59 +47,68 @@ &END CHARGE &NONBONDED &GENPOT - atoms O O - FUNCTION "qO^2 / x - kappaOO / ( 1 + tauOO * ( x / rhoOO )^3 + ( x / rhoOO )^6 )" # Function O O - PARAMETERS qO kappaOO tauOO rhoOO - VALUES "${QO}" ${KAPPAOO} ${TAUOO} "${RHOOO}" # Quotation test + ATOMS O O + FUNCTION "qO^2 / x - kappaOO / ( 1 + tauOO * ( x / rhoOO )^3 + ( x / rhoOO )^6 )" # Function O O + PARAMETERS qO kappaOO tauOO rhoOO + VALUES "${QO}" ${KAPPAOO} ${TAUOO} "${RHOOO}" # Quotation test VARIABLES "x" "RCUT" [angstrom] ${RCUTOFF} &END GENPOT &GENPOT - atoms O H - FUNCTION " qO*qH / x - kappaOH / ( 1 + tauOH * ( x / rhoOH )^3 + ( x / rhoOH )^6 ) " # Function O H + ATOMS O H + FUNCTION " qO*qH / x - kappaOH / ( 1 + tauOH * ( x / rhoOH )^3 + ( x / rhoOH )^6 ) " # Function O H PARAMETERS qO qH kappaOH tauOH rhoOH - VALUES ${QO} ${QH} ${KAPPAOH} ${TAUOH} ${RHOOH} + RCUT [angstrom] ${RCUTOFF} + VALUES ${QO} ${QH} ${KAPPAOH} ${TAUOH} ${RHOOH} VARIABLES x - RCUT [angstrom] ${RCUTOFF} &END GENPOT &GENPOT - atoms H H + ATOMS H H FUNCTION qH^2 / x PARAMETERS qH - VALUES ${QH} + RCUT [angstrom] ${RCUTOFF} + VALUES ${QH} VARIABLES x - RCUT [angstrom] ${RCUTOFF} &END GENPOT &GENPOT - atoms E E - FUNCTION " qV^2 / ( ( x^8 + rhoVV1^4 * x^4 + rhoVV2^8 )^(1./8.) ) + kappaVV / ( 1 + ( x / rhoVV3 )^6 ) " # Quotation test + ATOMS E E + FUNCTION " qV^2 / ( ( x^8 + rhoVV1^4 * x^4 + rhoVV2^8 )^(1./8.) ) + kappaVV / ( 1 + ( x / rhoVV3 )^6 ) " # Quotation test PARAMETERS qV rhoVV1 rhoVV2 kappaVV rhoVV3 + RCUT [angstrom] ${RCUTOFF} VALUES ${QV} ${RHOVV1} ${RHOVV2} ${KAPPAVV} ${RHOVV3} VARIABLES x - RCUT [angstrom] ${RCUTOFF} &END GENPOT &GENPOT - atoms O E + ATOMS O E FUNCTION qV * qO / ( ( x^8 + rhoVO1^4 * x^4 + rhoVO2^6 * x^2 + rhoVO3^8 )^(1./8.) ) + ( rhoVO4 / x )^6 PARAMETERS qV qO rhoVO1 rhoVO2 rhoVO3 rhoVO4 + RCUT [angstrom] ${RCUTOFF} VALUES ${QV} ${QO} ${RHOVO1} ${RHOVO2} ${RHOVO3} ${RHOVO4} VARIABLES x - RCUT [angstrom] ${RCUTOFF} &END GENPOT &GENPOT - atoms H E + ATOMS H E FUNCTION qV * qH / ( ( x^8 + rhoVH1^2 * x^6 + rhoVH2^4 * x^4 + rhoVH3^6 * x^2 + rhoVH4^8 )^(1./8.) ) PARAMETERS qV qH rhoVH1 rhoVH2 rhoVH3 rhoVH4 + RCUT [angstrom] ${RCUTOFF} VALUES ${QV} ${QH} ${RHOVH1} ${RHOVH2} ${RHOVH3} ${RHOVH4} VARIABLES x - RCUT [angstrom] ${RCUTOFF} &END GENPOT &END NONBONDED + &SPLINE + #EMAX_ACCURACY 100 + EMAX_SPLINE 100 + EPS_SPLINE 1.E-2 ! for regtesting only + #NPOINTS 100000 + R0_NB [angstrom] 0.05 + RCUT_NB [angstrom] ${RCUTOFF} + #UNIQUE_SPLINE .FALSE. + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE NONE ALPHA .5 + EWALD_TYPE NONE GMAX 49 O_SPLINE 6 &END EWALD @@ -122,33 +121,35 @@ &END MM &SUBSYS &CELL - ABC [angstrom] 24.7000 24.7000 24.7000 + ABC [angstrom] 24.7000 24.7000 24.7000 PERIODIC NONE &END CELL &COORD - O 0.01485812 -0.00987320 -0.07956417 - H 0.57485812 0.42012680 0.57043583 - H -0.72514188 -0.33987320 0.43043383 - E -0.14514188 0.31012680 -0.34956517 - E 0.23485812 -0.35987320 -0.23956617 - E -0.44514188 -0.20987320 0.25043583 - E 0.35485812 0.26012680 0.34043383 + O 0.01485812 -0.00987320 -0.07956417 + H 0.57485812 0.42012680 0.57043583 + H -0.72514188 -0.33987320 0.43043383 + E -0.14514188 0.31012680 -0.34956517 + E 0.23485812 -0.35987320 -0.23956617 + E -0.44514188 -0.20987320 0.25043583 + E 0.35485812 0.26012680 0.34043383 &END COORD - &TOPOLOGY - CONN_FILE_FORMAT OFF - &DUMP_PDB - &END DUMP_PDB - &END TOPOLOGY &KIND E - ELEMENT F - MASS 1 + ELEMENT F + MASS 1 &END KIND + &TOPOLOGY + CONN_FILE_FORMAT OFF + &DUMP_PDB + &END DUMP_PDB + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL PROJECT LEWIS-H2O RUN_TYPE GEO_OPT &END GLOBAL + &MOTION &GEO_OPT OPTIMIZER BFGS @@ -161,23 +162,23 @@ &END CG &END GEO_OPT &MD + ANGVEL_TOL 1.E-6 + ANGVEL_ZERO + COMVEL_TOL 1.E-6 ENSEMBLE NVT STEPS 40000 - TIMESTEP 0.25 TEMPERATURE 300 - ANGVEL_ZERO - ANGVEL_TOL 1.E-6 - COMVEL_TOL 1.E-6 + TIMESTEP 0.25 &THERMOSTAT - REGION MASSIVE - TYPE NOSE - &NOSE - TIMECON [fs] 3000 - &END NOSE - #TYPE CSVR - #&CSVR - # TIMECON [fs] 3000 - #&END CSVR + REGION MASSIVE + TYPE NOSE + &NOSE + TIMECON [fs] 3000 + &END NOSE + #TYPE CSVR + #&CSVR + # TIMECON [fs] 3000 + #&END CSVR &END THERMOSTAT &END MD &PRINT diff --git a/tests/Fist/regtest-4/loop.inp b/tests/Fist/regtest-4/loop.inp index 286f423d7f..9586ef92cc 100644 --- a/tests/Fist/regtest-4/loop.inp +++ b/tests/Fist/regtest-4/loop.inp @@ -1,22 +1,38 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT loop + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TEMP_TOL 298 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/loop.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/loop.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 29 &END EWALD &END POISSON &PRINT &FF_INFO SPLINE_INFO - &END - &END + &END FF_INFO + &END PRINT &END MM &SUBSYS &CELL @@ -24,24 +40,10 @@ &END CELL &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../sample_pdb/loop.pdb - COORDINATE PDB CONNECTIVITY UPSF - CONN_FILE_NAME ../sample_psf/loop.psf + CONN_FILE_NAME ../sample_psf/loop.psf + COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/loop.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT loop - PRINT_LEVEL LOW - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - TEMP_TOL 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-4/mol_amber.inp b/tests/Fist/regtest-4/mol_amber.inp index 8c89be3bc6..cf602966bb 100644 --- a/tests/Fist/regtest-4/mol_amber.inp +++ b/tests/Fist/regtest-4/mol_amber.inp @@ -1,41 +1,56 @@ +&GLOBAL + PRINT_LEVEL DEBUG + PROJECT mol_amber + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TEMPERATURE 0.0 + TIMESTEP 1.0 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD + EI_SCALE14 0.83333333333333333333 + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/mol.pot + SHIFT_CUTOFF .false. ! PARM91 ! VDW_SCALE14 0.5 ! EI_SCALE14 0.5 ! PARM94 and Following VDW_SCALE14 0.5 - EI_SCALE14 0.83333333333333333333 - parm_file_name ../sample_pot/mol.pot - parmtype CHM - SHIFT_CUTOFF .false. -#&charge -#atom C -#charge 0.0 -#&end -#&charge -#atom O -#charge 0.0 -#&end -#&charge -#atom N -#charge 0.0 -#&end -#&charge -#atom H1 -#charge 0.0 -#&end -#&charge -#atom CT -#charge 0.0 -#&end + #&charge + #atom C + #charge 0.0 + #&end + #&charge + #atom O + #charge 0.0 + #&end + #&charge + #atom N + #charge 0.0 + #&end + #&charge + #atom H1 + #charge 0.0 + #&end + #&charge + #atom CT + #charge 0.0 + #&end &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 51 &END EWALD &END POISSON @@ -44,32 +59,20 @@ &CELL ABC 30.0 30.0 30.0 &END CELL - &TOPOLOGY - CONN_FILE_NAME ../sample_psf/mol.psf - CONNECTIVITY UPSF - COORD_FILE_NAME ../sample_pdb/mol.pdb - COORDINATE PDB - &END TOPOLOGY &PRINT &TOPOLOGY_INFO UTIL_INFO - &END - &END + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE_NAME ../sample_psf/mol.psf + COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/mol.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT mol_amber - PRINT_LEVEL DEBUG - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 1 - TIMESTEP 1.0 - TEMPERATURE 0.0 - &END MD -&END MOTION + # BOND = 0.0001 ANGLE = 0.0001 DIHED = 4.0000 # VDWAALS = -0.0016 EEL = -0.1492 HBOND = 0.0000 -# 1-4 VDW = -0.0565 1-4 EEL = -8.1447 RESTRAINT = 0.0000 +# 1-4 VDW = -0.0565 1-4 EEL = -8.1447 RESTRAINT = 0.0000 \ No newline at end of file diff --git a/tests/Fist/regtest-4/nh3-meta-1.inp b/tests/Fist/regtest-4/nh3-meta-1.inp index 031c8a02e0..b0e8f0ac3b 100644 --- a/tests/Fist/regtest-4/nh3-meta-1.inp +++ b/tests/Fist/regtest-4/nh3-meta-1.inp @@ -1,15 +1,43 @@ +&GLOBAL + PROJECT NH3 + RUN_TYPE md +&END GLOBAL + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS + LAGRANGE + NT_HILLS 3 + WW 1.0e-2 + &METAVAR + COLVAR 1 + LAMBDA 0.1 + MASS 10.0 + SCALE 0.02 + &END METAVAR + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVE + STEPS 50 + TEMPERATURE 300.0 + TEMP_TOL 10.0 + TIMESTEP 1.0 + &END MD +&END MOTION &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/nh3.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/nh3.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 O_SPLINE 6 &END EWALD @@ -19,48 +47,17 @@ &CELL ABC 10.0 10.0 10.0 &END CELL - &TOPOLOGY - CONN_FILE_NAME ../sample_psf/nh3.psf - CONNECTIVITY UPSF - COORD_FILE_NAME ../sample_pdb/nh3_1mol.pdb - COORDINATE pdb - &END TOPOLOGY &COLVAR - &DISTANCE_POINT_PLANE - ATOMS_PLANE 2 3 4 - ATOM_POINT 1 - &END DISTANCE_POINT_PLANE + &DISTANCE_POINT_PLANE + ATOMS_PLANE 2 3 4 + ATOM_POINT 1 + &END DISTANCE_POINT_PLANE &END COLVAR + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE_NAME ../sample_psf/nh3.psf + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/nh3_1mol.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - -&GLOBAL - - PROJECT NH3 - RUN_TYPE md -&END GLOBAL - -&MOTION - &MD - ENSEMBLE NVE - STEPS 50 - TIMESTEP 1.0 - TEMPERATURE 300.0 - TEMP_TOL 10.0 - &END MD - &FREE_ENERGY - &METADYN - DO_HILLS - LAGRANGE - NT_HILLS 3 - WW 1.0e-2 - &METAVAR - LAMBDA 0.1 - MASS 10.0 - SCALE 0.02 - COLVAR 1 - &END METAVAR - &END METADYN - &END -&END MOTION - diff --git a/tests/Fist/regtest-4/nh3-meta-2.inp b/tests/Fist/regtest-4/nh3-meta-2.inp index e72b19fcd8..17f031c20c 100644 --- a/tests/Fist/regtest-4/nh3-meta-2.inp +++ b/tests/Fist/regtest-4/nh3-meta-2.inp @@ -1,14 +1,43 @@ +&GLOBAL + PROJECT nh3-meta-2 + RUN_TYPE md +&END GLOBAL + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS + LAGRANGE + NT_HILLS 3 + WW 1.0e-2 + &METAVAR + COLVAR 1 + LAMBDA 0.1 + MASS 10.0 + SCALE 0.02 + &END METAVAR + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVE + STEPS 50 + TEMPERATURE 100.0 + TEMP_TOL 10.0 + TIMESTEP 1.0 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/nh3.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/nh3.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 O_SPLINE 6 &END EWALD @@ -18,43 +47,16 @@ &CELL ABC 10.0 10.0 10.0 &END CELL - &TOPOLOGY - CONN_FILE_NAME ../sample_psf/nh3.psf - CONNECTIVITY UPSF - COORD_FILE_NAME ../sample_pdb/nh3_1mol.pdb - COORDINATE pdb - &END TOPOLOGY &COLVAR - &ANGLE - ATOMS 2 1 3 - &END ANGLE + &ANGLE + ATOMS 2 1 3 + &END ANGLE &END COLVAR + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE_NAME ../sample_psf/nh3.psf + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/nh3_1mol.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT nh3-meta-2 - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 50 - TIMESTEP 1.0 - TEMPERATURE 100.0 - TEMP_TOL 10.0 - &END MD - &FREE_ENERGY - &METADYN - DO_HILLS - LAGRANGE - NT_HILLS 3 - WW 1.0e-2 - &METAVAR - LAMBDA 0.1 - MASS 10.0 - SCALE 0.02 - COLVAR 1 - &END METAVAR - &END METADYN - &END -&END MOTION diff --git a/tests/Fist/regtest-4/nh3-meta-ref.inp b/tests/Fist/regtest-4/nh3-meta-ref.inp index a5fff8893d..6217eec27f 100644 --- a/tests/Fist/regtest-4/nh3-meta-ref.inp +++ b/tests/Fist/regtest-4/nh3-meta-ref.inp @@ -1,16 +1,49 @@ -#CPQA DEPENDS nh3-meta-1.inp +&GLOBAL + PROJECT NH3-ref + RUN_TYPE md +&END GLOBAL +&MOTION + &FREE_ENERGY + &METADYN + NT_HILLS 1 + &METAVAR + COLVAR 1 + SCALE 0.02 + &END METAVAR + &PRINT + &COLVAR + &EACH + METADYNAMICS 1 + &END EACH + &END COLVAR + &HILLS OFF + &END HILLS + &END PRINT + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE REFTRAJ + STEPS 51 + &REFTRAJ + EVAL NONE + TRAJ_FILE_NAME NH3-pos-1.xyz + &END REFTRAJ + &END MD +&END MOTION + +#CPQA DEPENDS nh3-meta-1.inp &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/nh3.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/nh3.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 O_SPLINE 6 &END EWALD @@ -20,53 +53,17 @@ &CELL ABC 10.0 10.0 10.0 &END CELL - &TOPOLOGY - CONN_FILE_NAME ../sample_psf/nh3.psf - CONNECTIVITY UPSF - COORD_FILE_NAME ../sample_pdb/nh3_1mol.pdb - COORDINATE pdb - &END TOPOLOGY &COLVAR - &DISTANCE_POINT_PLANE - ATOMS_PLANE 2 3 4 - ATOM_POINT 1 - &END DISTANCE_POINT_PLANE + &DISTANCE_POINT_PLANE + ATOMS_PLANE 2 3 4 + ATOM_POINT 1 + &END DISTANCE_POINT_PLANE &END COLVAR + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE_NAME ../sample_psf/nh3.psf + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/nh3_1mol.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - -&GLOBAL - - PROJECT NH3-ref - RUN_TYPE md -&END GLOBAL - -&MOTION - &MD - ENSEMBLE REFTRAJ - STEPS 51 - &REFTRAJ - TRAJ_FILE_NAME NH3-pos-1.xyz - EVAL NONE - &END - &END MD - &FREE_ENERGY - &METADYN - NT_HILLS 1 - &METAVAR - SCALE 0.02 - COLVAR 1 - &END METAVAR - &PRINT - &COLVAR - &EACH - METADYNAMICS 1 - &END - &END - &HILLS OFF - &END - &END - &END METADYN - &END -&END MOTION - diff --git a/tests/Fist/regtest-4/nh3-meta-ref2.inp b/tests/Fist/regtest-4/nh3-meta-ref2.inp index 1052135443..ce6cac0be1 100644 --- a/tests/Fist/regtest-4/nh3-meta-ref2.inp +++ b/tests/Fist/regtest-4/nh3-meta-ref2.inp @@ -1,16 +1,51 @@ -#CPQA DEPENDS nh3-meta-ref.inp +&GLOBAL + PROJECT NH3-ref2 + RUN_TYPE md +&END GLOBAL +&MOTION + &FREE_ENERGY + &METADYN + NT_HILLS 1 + &METAVAR + COLVAR 1 + SCALE 0.02 + &END METAVAR + &PRINT + &COLVAR + &EACH + METADYNAMICS 1 + &END EACH + &END COLVAR + &HILLS OFF + &END HILLS + &END PRINT + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE REFTRAJ + STEPS 51 + &REFTRAJ + EVAL NONE + FIRST_SNAPSHOT 10 + LAST_SNAPSHOT 20 + TRAJ_FILE_NAME NH3-pos-1.xyz + &END REFTRAJ + &END MD +&END MOTION + +#CPQA DEPENDS nh3-meta-ref.inp &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/nh3.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/nh3.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 O_SPLINE 6 &END EWALD @@ -20,55 +55,17 @@ &CELL ABC 10.0 10.0 10.0 &END CELL - &TOPOLOGY - CONN_FILE_NAME ../sample_psf/nh3.psf - CONNECTIVITY UPSF - COORD_FILE_NAME ../sample_pdb/nh3_1mol.pdb - COORDINATE pdb - &END TOPOLOGY &COLVAR - &DISTANCE_POINT_PLANE - ATOMS_PLANE 2 3 4 - ATOM_POINT 1 - &END DISTANCE_POINT_PLANE + &DISTANCE_POINT_PLANE + ATOMS_PLANE 2 3 4 + ATOM_POINT 1 + &END DISTANCE_POINT_PLANE &END COLVAR + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE_NAME ../sample_psf/nh3.psf + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/nh3_1mol.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - -&GLOBAL - - PROJECT NH3-ref2 - RUN_TYPE md -&END GLOBAL - -&MOTION - &MD - ENSEMBLE REFTRAJ - STEPS 51 - &REFTRAJ - TRAJ_FILE_NAME NH3-pos-1.xyz - EVAL NONE - FIRST_SNAPSHOT 10 - LAST_SNAPSHOT 20 - &END - &END MD - &FREE_ENERGY - &METADYN - NT_HILLS 1 - &METAVAR - SCALE 0.02 - COLVAR 1 - &END METAVAR - &PRINT - &COLVAR - &EACH - METADYNAMICS 1 - &END - &END - &HILLS OFF - &END - &END - &END METADYN - &END -&END MOTION - diff --git a/tests/Fist/regtest-4/nh3-meta-walks_1.inp b/tests/Fist/regtest-4/nh3-meta-walks_1.inp index c15adb9b80..04729f48d5 100644 --- a/tests/Fist/regtest-4/nh3-meta-walks_1.inp +++ b/tests/Fist/regtest-4/nh3-meta-walks_1.inp @@ -1,15 +1,62 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT WALKER1 + RUN_TYPE md +&END GLOBAL + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS + NT_HILLS 3 + WW 1.0e-3 + &METAVAR + COLVAR 1 + SCALE 0.02 + &END METAVAR + &MULTIPLE_WALKERS + NUMBER_OF_WALKERS 2 + WALKER_ID 1 + &WALKERS_FILE_NAME + ./WALKER_1.data + # ./WALKER_2.data + # This would be the correct file name.. but this also makes + # the regtest instable (if not cleaned all the time.. so.. let's + # give a dummy name.. so we are sure that is not going to read + # old files.. + ./WALKER_2-DUMMY.data + &END WALKERS_FILE_NAME + &END MULTIPLE_WALKERS + &PRINT + &COLVAR + COMMON_ITERATION_LEVELS 5 + &END COLVAR + &HILLS + COMMON_ITERATION_LEVELS 5 + &END HILLS + &END PRINT + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVE + STEPS 50 + TEMPERATURE 300.0 + TEMP_TOL 10.0 + TIMESTEP 1.0 + &END MD +&END MOTION &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/nh3.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/nh3.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 O_SPLINE 6 &END EWALD @@ -19,66 +66,17 @@ &CELL ABC 10.0 10.0 10.0 &END CELL - &TOPOLOGY - CONN_FILE_NAME ../sample_psf/nh3.psf - CONNECTIVITY UPSF - COORD_FILE_NAME ../sample_pdb/nh3_1mol.pdb - COORDINATE pdb - &END TOPOLOGY &COLVAR - &DISTANCE_POINT_PLANE - ATOMS_PLANE 2 3 4 - ATOM_POINT 1 - &END DISTANCE_POINT_PLANE + &DISTANCE_POINT_PLANE + ATOMS_PLANE 2 3 4 + ATOM_POINT 1 + &END DISTANCE_POINT_PLANE &END COLVAR + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE_NAME ../sample_psf/nh3.psf + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/nh3_1mol.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - -&GLOBAL - PRINT_LEVEL LOW - PROJECT WALKER1 - RUN_TYPE md -&END GLOBAL - -&MOTION - &MD - ENSEMBLE NVE - STEPS 50 - TIMESTEP 1.0 - TEMPERATURE 300.0 - TEMP_TOL 10.0 - &END MD - &FREE_ENERGY - &METADYN - DO_HILLS - NT_HILLS 3 - WW 1.0e-3 - &METAVAR - SCALE 0.02 - COLVAR 1 - &END METAVAR - &MULTIPLE_WALKERS - NUMBER_OF_WALKERS 2 - WALKER_ID 1 - &WALKERS_FILE_NAME - ./WALKER_1.data -# ./WALKER_2.data -# This would be the correct file name.. but this also makes -# the regtest instable (if not cleaned all the time.. so.. let's -# give a dummy name.. so we are sure that is not going to read -# old files.. - ./WALKER_2-DUMMY.data - &END - &END - &PRINT - &HILLS - COMMON_ITERATION_LEVELS 5 - &END - &COLVAR - COMMON_ITERATION_LEVELS 5 - &END - &END - &END METADYN - &END -&END MOTION - diff --git a/tests/Fist/regtest-4/nh3-meta-walks_1r.inp b/tests/Fist/regtest-4/nh3-meta-walks_1r.inp index 9b841a88b3..c5afd5bdf0 100644 --- a/tests/Fist/regtest-4/nh3-meta-walks_1r.inp +++ b/tests/Fist/regtest-4/nh3-meta-walks_1r.inp @@ -1,16 +1,69 @@ -#CPQA DEPENDS nh3-meta-walks_2.inp +&GLOBAL + PRINT_LEVEL LOW + PROJECT WALKER1 + RUN_TYPE md +&END GLOBAL +&EXT_RESTART + RESTART_FILE_NAME WALKER1-1.restart +&END EXT_RESTART + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS + NT_HILLS 3 + WW 1.0e-3 + &METAVAR + COLVAR 1 + SCALE 0.02 + &END METAVAR + &MULTIPLE_WALKERS + NUMBER_OF_WALKERS 2 + WALKER_ID 1 + &WALKERS_FILE_NAME + ./WALKER_1.data + ./WALKER_2.data + &END WALKERS_FILE_NAME + &END MULTIPLE_WALKERS + &PRINT + &COLVAR + COMMON_ITERATION_LEVELS 5 + &END COLVAR + &HILLS + COMMON_ITERATION_LEVELS 5 + &END HILLS + &END PRINT + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVE + STEPS 50 + TEMPERATURE 300.0 + TEMP_TOL 10.0 + TIMESTEP 1.0 + &END MD + &PRINT + &RESTART + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION + +#CPQA DEPENDS nh3-meta-walks_2.inp &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/nh3.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/nh3.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 O_SPLINE 6 &END EWALD @@ -20,70 +73,17 @@ &CELL ABC 10.0 10.0 10.0 &END CELL - &TOPOLOGY - CONN_FILE_NAME ../sample_psf/nh3.psf - CONNECTIVITY UPSF - COORD_FILE_NAME ../sample_pdb/nh3_1mol.pdb - COORDINATE pdb - &END TOPOLOGY &COLVAR - &DISTANCE_POINT_PLANE - ATOMS_PLANE 2 3 4 - ATOM_POINT 1 - &END DISTANCE_POINT_PLANE + &DISTANCE_POINT_PLANE + ATOMS_PLANE 2 3 4 + ATOM_POINT 1 + &END DISTANCE_POINT_PLANE &END COLVAR + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE_NAME ../sample_psf/nh3.psf + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/nh3_1mol.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - -&GLOBAL - PRINT_LEVEL LOW - PROJECT WALKER1 - RUN_TYPE md -&END GLOBAL - -&MOTION - &MD - ENSEMBLE NVE - STEPS 50 - TIMESTEP 1.0 - TEMPERATURE 300.0 - TEMP_TOL 10.0 - &END MD - &FREE_ENERGY - &METADYN - DO_HILLS - NT_HILLS 3 - WW 1.0e-3 - &METAVAR - SCALE 0.02 - COLVAR 1 - &END METAVAR - &MULTIPLE_WALKERS - NUMBER_OF_WALKERS 2 - WALKER_ID 1 - &WALKERS_FILE_NAME - ./WALKER_1.data - ./WALKER_2.data - &END - &END - &PRINT - &HILLS - COMMON_ITERATION_LEVELS 5 - &END - &COLVAR - COMMON_ITERATION_LEVELS 5 - &END - &END - &END METADYN - &END - &PRINT - &RESTART - &EACH - MD 1 - &END - &END - &END -&END MOTION -&EXT_RESTART - RESTART_FILE_NAME WALKER1-1.restart -&END diff --git a/tests/Fist/regtest-4/nh3-meta-walks_2.inp b/tests/Fist/regtest-4/nh3-meta-walks_2.inp index 5598b63982..dc52f541a6 100644 --- a/tests/Fist/regtest-4/nh3-meta-walks_2.inp +++ b/tests/Fist/regtest-4/nh3-meta-walks_2.inp @@ -1,15 +1,65 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT WALKER2 + RUN_TYPE md +&END GLOBAL + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS + NT_HILLS 3 + WW 1.0e-3 + &METAVAR + COLVAR 1 + SCALE 0.02 + &END METAVAR + &MULTIPLE_WALKERS + NUMBER_OF_WALKERS 2 + WALKER_ID 2 + &WALKERS_FILE_NAME + ./WALKER_1.data + ./WALKER_2.data + &END WALKERS_FILE_NAME + &END MULTIPLE_WALKERS + &PRINT + &COLVAR + COMMON_ITERATION_LEVELS 5 + &END COLVAR + &HILLS + COMMON_ITERATION_LEVELS 5 + &END HILLS + &END PRINT + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVE + STEPS 50 + TEMPERATURE 300.0 + TEMP_TOL 10.0 + TIMESTEP 1.0 + &END MD + &PRINT + &RESTART + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION + #CPQA DEPENDS nh3-meta-walks_1.inp &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/nh3.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/nh3.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 O_SPLINE 6 &END EWALD @@ -19,67 +69,17 @@ &CELL ABC 10.0 10.0 10.0 &END CELL - &TOPOLOGY - CONN_FILE_NAME ../sample_psf/nh3.psf - CONNECTIVITY UPSF - COORD_FILE_NAME ../sample_pdb/nh3_1mol.pdb - COORDINATE pdb - &END TOPOLOGY &COLVAR - &DISTANCE_POINT_PLANE - ATOMS_PLANE 2 3 4 - ATOM_POINT 1 - &END DISTANCE_POINT_PLANE + &DISTANCE_POINT_PLANE + ATOMS_PLANE 2 3 4 + ATOM_POINT 1 + &END DISTANCE_POINT_PLANE &END COLVAR + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE_NAME ../sample_psf/nh3.psf + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/nh3_1mol.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - -&GLOBAL - PRINT_LEVEL LOW - PROJECT WALKER2 - RUN_TYPE md -&END GLOBAL - -&MOTION - &MD - ENSEMBLE NVE - STEPS 50 - TIMESTEP 1.0 - TEMPERATURE 300.0 - TEMP_TOL 10.0 - &END MD - &FREE_ENERGY - &METADYN - DO_HILLS - NT_HILLS 3 - WW 1.0e-3 - &METAVAR - SCALE 0.02 - COLVAR 1 - &END METAVAR - &MULTIPLE_WALKERS - NUMBER_OF_WALKERS 2 - WALKER_ID 2 - &WALKERS_FILE_NAME - ./WALKER_1.data - ./WALKER_2.data - &END - &END - &PRINT - &HILLS - COMMON_ITERATION_LEVELS 5 - &END - &COLVAR - COMMON_ITERATION_LEVELS 5 - &END - &END - &END METADYN - &END - &PRINT - &RESTART - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-4/nh3-meta-walks_2r.inp b/tests/Fist/regtest-4/nh3-meta-walks_2r.inp index 3a307ecaef..5400aae51d 100644 --- a/tests/Fist/regtest-4/nh3-meta-walks_2r.inp +++ b/tests/Fist/regtest-4/nh3-meta-walks_2r.inp @@ -1,16 +1,67 @@ -#CPQA DEPENDS nh3-meta-walks_1r.inp +&GLOBAL + PRINT_LEVEL LOW + PROJECT WALKER2 + RUN_TYPE md +&END GLOBAL +&EXT_RESTART + RESTART_FILE_NAME WALKER2-1.restart +&END EXT_RESTART + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS + NT_HILLS 3 + WW 1.0e-3 + &METAVAR + COLVAR 1 + SCALE 0.02 + &END METAVAR + &MULTIPLE_WALKERS + NUMBER_OF_WALKERS 2 + WALKER_ID 2 + &WALKERS_FILE_NAME + ./WALKER_1.data + # ./WALKER_2.data + # This would be the correct file name.. but this also makes + # the regtest instable (if not cleaned all the time.. so.. let's + # give a dummy name.. so we are sure that is not going to read + # old files.. + ./WALKER_2-GUMMY.data + &END WALKERS_FILE_NAME + &END MULTIPLE_WALKERS + &PRINT + &COLVAR + COMMON_ITERATION_LEVELS 5 + &END COLVAR + &HILLS + COMMON_ITERATION_LEVELS 5 + &END HILLS + &END PRINT + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVE + STEPS 50 + TEMPERATURE 300.0 + TEMP_TOL 10.0 + TIMESTEP 1.0 + &END MD +&END MOTION + +#CPQA DEPENDS nh3-meta-walks_1r.inp &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/nh3.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/nh3.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 O_SPLINE 6 &END EWALD @@ -20,69 +71,17 @@ &CELL ABC 10.0 10.0 10.0 &END CELL - &TOPOLOGY - CONN_FILE_NAME ../sample_psf/nh3.psf - CONNECTIVITY UPSF - COORD_FILE_NAME ../sample_pdb/nh3_1mol.pdb - COORDINATE pdb - &END TOPOLOGY &COLVAR - &DISTANCE_POINT_PLANE - ATOMS_PLANE 2 3 4 - ATOM_POINT 1 - &END DISTANCE_POINT_PLANE + &DISTANCE_POINT_PLANE + ATOMS_PLANE 2 3 4 + ATOM_POINT 1 + &END DISTANCE_POINT_PLANE &END COLVAR + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE_NAME ../sample_psf/nh3.psf + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/nh3_1mol.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - -&GLOBAL - PRINT_LEVEL LOW - PROJECT WALKER2 - RUN_TYPE md -&END GLOBAL - -&MOTION - &MD - ENSEMBLE NVE - STEPS 50 - TIMESTEP 1.0 - TEMPERATURE 300.0 - TEMP_TOL 10.0 - &END MD - &FREE_ENERGY - &METADYN - DO_HILLS - NT_HILLS 3 - WW 1.0e-3 - &METAVAR - SCALE 0.02 - COLVAR 1 - &END METAVAR - &MULTIPLE_WALKERS - NUMBER_OF_WALKERS 2 - WALKER_ID 2 - &WALKERS_FILE_NAME - ./WALKER_1.data -# ./WALKER_2.data -# This would be the correct file name.. but this also makes -# the regtest instable (if not cleaned all the time.. so.. let's -# give a dummy name.. so we are sure that is not going to read -# old files.. - ./WALKER_2-GUMMY.data - &END - &END - &PRINT - &HILLS - COMMON_ITERATION_LEVELS 5 - &END - &COLVAR - COMMON_ITERATION_LEVELS 5 - &END - &END - &END METADYN - &END -&END MOTION -&EXT_RESTART - RESTART_FILE_NAME WALKER2-1.restart -&END - diff --git a/tests/Fist/regtest-4/nh3-restraint-fixd-2.inp b/tests/Fist/regtest-4/nh3-restraint-fixd-2.inp index 6b03d4fc19..8632841b69 100644 --- a/tests/Fist/regtest-4/nh3-restraint-fixd-2.inp +++ b/tests/Fist/regtest-4/nh3-restraint-fixd-2.inp @@ -1,44 +1,9 @@ -&FORCE_EVAL - METHOD FIST - &MM - &FORCEFIELD - &spline - rcut_nb 6.9 - &end - parm_file_name ../sample_pot/charmm.pot - parmtype CHM - &CHARGE - ATOM NH3 - CHARGE -1.14 - &END CHARGE - &CHARGE - ATOM HC - CHARGE 0.38 - &END CHARGE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE ewald - ALPHA .5 - GMAX 21 - &END EWALD - &END POISSON - &END MM - &SUBSYS - &CELL - ABC 13.858 13.858 13.858 - &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/NH3_1.pdb - COORDINATE PDB - &END TOPOLOGY - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT nh3-restraint-fixd-2 PRINT_LEVEL LOW + PROJECT nh3-restraint-fixd-2 RUN_TYPE GEO_OPT &END GLOBAL + &MOTION &CONSTRAINT &FIXED_ATOMS @@ -49,7 +14,44 @@ &END FIXED_ATOMS &END CONSTRAINT &GEO_OPT - OPTIMIZER BFGS MAX_ITER 50 - &END + OPTIMIZER BFGS + &END GEO_OPT &END MOTION + +&FORCE_EVAL + METHOD FIST + &MM + &FORCEFIELD + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/charmm.pot + &CHARGE + ATOM NH3 + CHARGE -1.14 + &END CHARGE + &CHARGE + ATOM HC + CHARGE 0.38 + &END CHARGE + &SPLINE + RCUT_NB 6.9 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA .5 + EWALD_TYPE ewald + GMAX 21 + &END EWALD + &END POISSON + &END MM + &SUBSYS + &CELL + ABC 13.858 13.858 13.858 + &END CELL + &TOPOLOGY + COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/NH3_1.pdb + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-4/nh3-restraint-fixd.inp b/tests/Fist/regtest-4/nh3-restraint-fixd.inp index 39bd9551ef..4128a40959 100644 --- a/tests/Fist/regtest-4/nh3-restraint-fixd.inp +++ b/tests/Fist/regtest-4/nh3-restraint-fixd.inp @@ -1,12 +1,41 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT nh3-restraint-fixd + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &FIXED_ATOMS + LIST 2 3 4 + &RESTRAINT + K [kcalmol*angstrom^-2] 100.0 + &END RESTRAINT + &END FIXED_ATOMS + &END CONSTRAINT + &MD + ENSEMBLE NVT + STEPS 5 + TEMPERATURE 298 + TIMESTEP 2.5 + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 1 + MTS 2 + TIMECON 500 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &spline - rcut_nb 6.9 - &end - parm_file_name ../sample_pot/charmm.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/charmm.pot &CHARGE ATOM NH3 CHARGE -1.14 @@ -15,11 +44,14 @@ ATOM HC CHARGE 0.38 &END CHARGE + &SPLINE + RCUT_NB 6.9 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .5 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON @@ -29,38 +61,8 @@ ABC 13.858 13.858 13.858 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/NH3_1.pdb COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/NH3_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT nh3-restraint-fixd - PRINT_LEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &FIXED_ATOMS - LIST 2 3 4 - &RESTRAINT - K [kcalmol*angstrom^-2] 100.0 - &END - &END FIXED_ATOMS - &END CONSTRAINT - &MD - ENSEMBLE NVT - STEPS 5 - TIMESTEP 2.5 - TEMPERATURE 298 - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 1 - YOSHIDA 3 - TIMECON 500 - MTS 2 - &END NOSE - &END - &END MD -&END MOTION diff --git a/tests/Fist/regtest-4/nh3-restraint4x6.inp b/tests/Fist/regtest-4/nh3-restraint4x6.inp index d31f057c10..18067f55a3 100644 --- a/tests/Fist/regtest-4/nh3-restraint4x6.inp +++ b/tests/Fist/regtest-4/nh3-restraint4x6.inp @@ -1,12 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT nh3-restraint4x6 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &G4X6 + ATOMS 1 2 3 4 + DISTANCES 1.9275 1.9275 1.9275 3.1483 3.1483 3.1483 + MOLECULE 1 + &RESTRAINT + K [kcalmol*angstrom^-2] 100.0 + &END RESTRAINT + &END G4X6 + &END CONSTRAINT + &MD + ENSEMBLE NVT + STEPS 5 + TEMPERATURE 298 + TIMESTEP 2.5 + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 1 + MTS 2 + TIMECON 500 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &spline - rcut_nb 6.9 - &end - parm_file_name ../sample_pot/charmm.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/charmm.pot &CHARGE ATOM NH3 CHARGE -1.14 @@ -15,11 +46,14 @@ ATOM HC CHARGE 0.38 &END CHARGE + &SPLINE + RCUT_NB 6.9 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .5 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON @@ -29,40 +63,8 @@ ABC 13.858 13.858 13.858 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/NH3_1.pdb COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/NH3_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT nh3-restraint4x6 - PRINT_LEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G4X6 - DISTANCES 1.9275 1.9275 1.9275 3.1483 3.1483 3.1483 - MOLECULE 1 - ATOMS 1 2 3 4 - &RESTRAINT - K [kcalmol*angstrom^-2] 100.0 - &END - &END G4X6 - &END CONSTRAINT - &MD - ENSEMBLE NVT - STEPS 5 - TIMESTEP 2.5 - TEMPERATURE 298 - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 1 - YOSHIDA 3 - TIMECON 500 - MTS 2 - &END NOSE - &END - &END MD -&END MOTION diff --git a/tests/Fist/regtest-4/nh3_bfgs.inp b/tests/Fist/regtest-4/nh3_bfgs.inp index 14bf00cd0b..4a815b84d5 100644 --- a/tests/Fist/regtest-4/nh3_bfgs.inp +++ b/tests/Fist/regtest-4/nh3_bfgs.inp @@ -1,13 +1,33 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT NH3_OPT + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 50 + OPTIMIZER BFGS + &BFGS + &RESTART + &END RESTART + &END BFGS + &END GEO_OPT + &PRINT + &RESTART + &EACH + GEO_OPT 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &spline - rcut_nb 6.9 - &end - parm_file_name ../sample_pot/charmm.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/charmm.pot &CHARGE ATOM NH3 CHARGE -1.14 @@ -16,11 +36,14 @@ ATOM HC CHARGE 0.38 &END CHARGE + &SPLINE + RCUT_NB 6.9 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .5 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON @@ -30,30 +53,8 @@ ABC 13.858 13.858 13.858 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/NH3_1.pdb COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/NH3_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT NH3_OPT - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 50 - &BFGS - &RESTART - &END - &END - &END - &PRINT - &RESTART - &EACH - GEO_OPT 1 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-4/nh3_bfgs_r.inp b/tests/Fist/regtest-4/nh3_bfgs_r.inp index 33eedc90e4..9d638e51f7 100644 --- a/tests/Fist/regtest-4/nh3_bfgs_r.inp +++ b/tests/Fist/regtest-4/nh3_bfgs_r.inp @@ -1,14 +1,33 @@ -#CPQA DEPENDS nh3_bfgs.inp +&GLOBAL + PRINT_LEVEL LOW + PROJECT NH3_OPT_R + RUN_TYPE GEO_OPT +&END GLOBAL +&EXT_RESTART + RESTART_FILE_NAME NH3_OPT-1.restart +&END EXT_RESTART + +&MOTION + &GEO_OPT + MAX_ITER 50 + OPTIMIZER BFGS + &BFGS + RESTART_FILE_NAME NH3_OPT-BFGS.Hessian + RESTART_HESSIAN + &RESTART + &END RESTART + &END BFGS + &END GEO_OPT +&END MOTION + +#CPQA DEPENDS nh3_bfgs.inp &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &spline - rcut_nb 6.9 - &end - parm_file_name ../sample_pot/charmm.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/charmm.pot &CHARGE ATOM NH3 CHARGE -1.14 @@ -17,11 +36,14 @@ ATOM HC CHARGE 0.38 &END CHARGE + &SPLINE + RCUT_NB 6.9 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .5 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON @@ -31,28 +53,8 @@ ABC 13.858 13.858 13.858 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/NH3_1.pdb COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/NH3_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT NH3_OPT_R - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 50 - &BFGS - RESTART_HESSIAN - RESTART_FILE_NAME NH3_OPT-BFGS.Hessian - &RESTART - &END - &END - &END -&END MOTION -&EXT_RESTART - RESTART_FILE_NAME NH3_OPT-1.restart -&END diff --git a/tests/Fist/regtest-4/nh3_wat-restraint-fixd-3.inp b/tests/Fist/regtest-4/nh3_wat-restraint-fixd-3.inp index 6099abbf1c..c4cca7c4f9 100644 --- a/tests/Fist/regtest-4/nh3_wat-restraint-fixd-3.inp +++ b/tests/Fist/regtest-4/nh3_wat-restraint-fixd-3.inp @@ -1,13 +1,50 @@ +&GLOBAL + PRINT_LEVEL HIGH + PROJECT nh3_wat-restraint-fixd + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &CONSTRAINT + &FIXED_ATOMS + LIST 3 + LIST 4 + &RESTRAINT + K [kcalmol*angstrom^-2] 100.0 + &END RESTRAINT + &END FIXED_ATOMS + &FIXED_ATOMS + LIST 2 + &RESTRAINT + K [kcalmol*angstrom^-2] 100.0 + &END RESTRAINT + &END FIXED_ATOMS + &FIXED_ATOMS + LIST 5 + &RESTRAINT + K [kcalmol*angstrom^-2] 100.0 + &END RESTRAINT + &END FIXED_ATOMS + &END CONSTRAINT + &GEO_OPT + MAX_ITER 50 + OPTIMIZER BFGS + &END GEO_OPT + &PRINT + &RESTART + &EACH + GEO_OPT 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &spline - rcut_nb 6.9 - &end - parm_file_name ../sample_pot/charmm.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/charmm.pot &CHARGE ATOM NH3 CHARGE -1.14 @@ -22,13 +59,16 @@ &END CHARGE &CHARGE ATOM HT - CHARGE 0.4 + CHARGE 0.4 &END CHARGE + &SPLINE + RCUT_NB 6.9 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .5 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON @@ -38,47 +78,8 @@ ABC 13.858 13.858 13.858 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/NH3_WAT.pdb COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/NH3_WAT.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL HIGH - PROJECT nh3_wat-restraint-fixd - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &CONSTRAINT - &FIXED_ATOMS - LIST 3 - LIST 4 - &RESTRAINT - K [kcalmol*angstrom^-2] 100.0 - &END - &END FIXED_ATOMS - &FIXED_ATOMS - LIST 2 - &RESTRAINT - K [kcalmol*angstrom^-2] 100.0 - &END - &END FIXED_ATOMS - &FIXED_ATOMS - LIST 5 - &RESTRAINT - K [kcalmol*angstrom^-2] 100.0 - &END - &END FIXED_ATOMS - &END CONSTRAINT - &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 50 - &END - &PRINT - &RESTART - &EACH - GEO_OPT 1 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-4/nh3_wat-restraint-fixd-4.inp b/tests/Fist/regtest-4/nh3_wat-restraint-fixd-4.inp index 6c37b910b0..b54374ed22 100644 --- a/tests/Fist/regtest-4/nh3_wat-restraint-fixd-4.inp +++ b/tests/Fist/regtest-4/nh3_wat-restraint-fixd-4.inp @@ -1,14 +1,48 @@ -#CPQA DEPENDS nh3_wat-restraint-fixd-3.inp +&GLOBAL + PRINT_LEVEL HIGH + PROJECT nh3_wat-restraint-fixd + RUN_TYPE GEO_OPT +&END GLOBAL +&EXT_RESTART + RESTART_FILE_NAME nh3_wat-restraint-fixd-1.restart +&END EXT_RESTART + +&MOTION + &CONSTRAINT + &FIXED_ATOMS + LIST 3 + LIST 4 + &RESTRAINT + K [kcalmol*angstrom^-2] 100.0 + &END RESTRAINT + &END FIXED_ATOMS + &FIXED_ATOMS + LIST 2 + &RESTRAINT + K [kcalmol*angstrom^-2] 100.0 + &END RESTRAINT + &END FIXED_ATOMS + &FIXED_ATOMS + LIST 5 + &RESTRAINT + K [kcalmol*angstrom^-2] 100.0 + &END RESTRAINT + &END FIXED_ATOMS + &END CONSTRAINT + &GEO_OPT + MAX_ITER 100 + OPTIMIZER BFGS + &END GEO_OPT +&END MOTION + +#CPQA DEPENDS nh3_wat-restraint-fixd-3.inp &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &spline - rcut_nb 6.9 - &end - parm_file_name ../sample_pot/charmm.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/charmm.pot &CHARGE ATOM NH3 CHARGE -1.14 @@ -23,13 +57,16 @@ &END CHARGE &CHARGE ATOM HT - CHARGE 0.4 + CHARGE 0.4 &END CHARGE + &SPLINE + RCUT_NB 6.9 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .5 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON @@ -39,43 +76,8 @@ ABC 13.858 13.858 13.858 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/NH3_WAT.pdb COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/NH3_WAT.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL HIGH - PROJECT nh3_wat-restraint-fixd - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &CONSTRAINT - &FIXED_ATOMS - LIST 3 - LIST 4 - &RESTRAINT - K [kcalmol*angstrom^-2] 100.0 - &END - &END FIXED_ATOMS - &FIXED_ATOMS - LIST 2 - &RESTRAINT - K [kcalmol*angstrom^-2] 100.0 - &END - &END FIXED_ATOMS - &FIXED_ATOMS - LIST 5 - &RESTRAINT - K [kcalmol*angstrom^-2] 100.0 - &END - &END FIXED_ATOMS - &END CONSTRAINT - &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 100 - &END -&END MOTION -&EXT_RESTART - RESTART_FILE_NAME nh3_wat-restraint-fixd-1.restart -&END diff --git a/tests/Fist/regtest-4/pentadiene.inp b/tests/Fist/regtest-4/pentadiene.inp index 65fdb25e4a..72ea99cc96 100644 --- a/tests/Fist/regtest-4/pentadiene.inp +++ b/tests/Fist/regtest-4/pentadiene.inp @@ -1,14 +1,29 @@ +&GLOBAL + PRINT_LEVEL DEBUG + PROJECT pentadiene + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 0.0 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/pentadiene.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/pentadiene.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 29 &END EWALD &END POISSON @@ -17,32 +32,19 @@ &CELL ABC 50.0 50.0 50.0 &END CELL - &TOPOLOGY - CHARGE_BETA - CONN_FILE_NAME ../sample_psf/pentadiene.psf - CONNECTIVITY UPSF - COORD_FILE_NAME ../sample_pdb/pentadiene.pdb - COORDINATE PDB - EXCLUDE_EI 1-3 - EXCLUDE_VDW 1-3 - &END TOPOLOGY &PRINT &TOPOLOGY_INFO UTIL_INFO - &END - &END + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CHARGE_BETA + CONNECTIVITY UPSF + CONN_FILE_NAME ../sample_psf/pentadiene.psf + COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/pentadiene.pdb + EXCLUDE_EI 1-3 + EXCLUDE_VDW 1-3 + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT pentadiene - PRINT_LEVEL DEBUG - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 0.0 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-5-vib/N3dye_geoopt.inp b/tests/Fist/regtest-5-vib/N3dye_geoopt.inp index 9ca9383065..c6f2a1bfea 100644 --- a/tests/Fist/regtest-5-vib/N3dye_geoopt.inp +++ b/tests/Fist/regtest-5-vib/N3dye_geoopt.inp @@ -1,262 +1,262 @@ +&GLOBAL + PROJECT N3_dye-geoopt + ! RUN_TYPE NORMAL_MODES + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_DR 0.0006 + MAX_ITER 20000 + OPTIMIZER BFGS + &END GEO_OPT + &MD + ENSEMBLE NVT + STEPS 1000 + TEMPERATURE 30 + TIMESTEP 0.05 + &THERMOSTAT + &NOSE + TIMECON 50 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &END PRINT +&END MOTION + +&VIBRATIONAL_ANALYSIS + DX 0.01 + INTENSITIES + NPROC_REP 4 + &MODE_SELECTIVE + ATOMS 51 50 + INITIAL_GUESS ATOMIC + &END MODE_SELECTIVE + &PRINT + &PROGRAM_RUN_INFO ON + &END PROGRAM_RUN_INFO + &END PRINT +&END VIBRATIONAL_ANALYSIS &FORCE_EVAL METHOD FIST &MM - &PRINT - &DIPOLE - &END - &END &FORCEFIELD - parm_file_name ../sample_pot/N3_dye.pot - parmtype CHM - &CHARGE + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/N3_dye.pot + &CHARGE ATOM O CHARGE -0.536000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM OH CHARGE -0.595000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM C CHARGE 0.622000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM HO CHARGE 0.446000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ca1 CHARGE 0.220000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ca2 CHARGE -0.427000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ca3 CHARGE -0.312000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ha1 CHARGE 0.185000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ha2 CHARGE 0.157000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ca4 CHARGE 0.268000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM H4 CHARGE 0.086000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Nb CHARGE -0.529000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Nt CHARGE -0.529000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ca5 CHARGE 0.415000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM N2 CHARGE -0.722000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM C1 CHARGE 0.417000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM S2 CHARGE -0.6950000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ru CHARGE 2.000000000 - &END CHARGE + &END CHARGE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE pme ALPHA .44 + EWALD_TYPE pme NS_MAX 25 &END EWALD &END POISSON + &PRINT + &DIPOLE + &END DIPOLE + &END PRINT &END MM &SUBSYS &CELL ABC 16.955 16.955 16.955 &END CELL - &TOPOLOGY - CONNECTIVITY PSF - CONN_FILE_NAME ../sample_psf/N3_dye.psf -! &GENERATE -! BONDPARM COVALENT -! BONDLENGTH_MAX 2.1 -!CREATE_MOLECULES -! &END -! &DUMP_PSF -! &END - &END - &COORD -O -6.9325064474 0.2249287951 -0.4043842355 -HO -7.7408217909 -1.1428174991 1.1948323965 -C -6.2423440895 -0.4634185725 0.3248893947 -OH -6.7745233954 -1.2523683003 1.2162819768 -Ca1 -4.7484783155 -0.4777550083 0.2555433681 -Ca3 -3.9885342959 -1.2860259381 1.1083428215 -Ha2 -4.4669191393 -1.9228689671 1.8543804277 -Ca4 -2.5923834638 -1.2402974634 1.0042535073 -H4 -1.9564712018 -1.8321178933 1.6573419385 -Nb -1.9306698969 -0.4615738344 0.0999616457 -Ca5 -2.6881130967 0.3399976535 -0.7123213503 -Ca2 -4.1002998249 0.3424948397 -0.6717178096 -Ha1 -4.7121722853 0.9771931837 -1.3079560550 -Ca5 -1.9425517766 1.1528020044 -1.5627380547 -Ca2 -2.5334330709 2.0533718362 -2.4702072074 -Ha1 -3.6099275872 2.1606607812 -2.5700755248 -Ca1 -1.7013643948 2.8616046265 -3.2519777986 -C -2.2670102280 3.8415557543 -4.2210373289 -OH -3.5679035754 3.8764201598 -4.3066860155 -O -1.5648959137 4.5615026137 -4.8966055009 -Ca3 -0.3153559384 2.7614908003 -3.1204256073 -Ha2 0.3413595705 3.3989765046 -3.7165603082 -Ca4 0.1992874981 1.8381148516 -2.2050001790 -H4 1.2685880527 1.7267924956 -2.0525832844 -Nt -0.5806228495 1.0166129383 -1.4459457696 -Ru 0.0315958337 -0.2614074219 -0.0238939637 -N2 0.4040513995 -1.6166310756 1.4224776225 -C1 0.6127089401 -2.5158020097 2.2242372688 -S2 0.8609382531 -3.7352434824 3.2365900720 -N2 0.1196897998 0.8545121426 1.6446006207 -C1 0.1049995943 1.6192367265 2.5981912848 -S2 0.0939715652 2.6670635273 3.8128596866 -Nt 0.3678959739 -1.2956265223 -1.7391335544 -Ca4 -0.5789681409 -2.0024655769 -2.4211376978 -H4 -1.5826240582 -1.9379633140 -2.0120771908 -Ca3 -0.3056912368 -2.7588693931 -3.5663050982 -Ha2 -1.0955166884 -3.3042758079 -4.0855447105 -Ca1 1.0152611571 -2.8096711511 -4.0223078400 -C 1.3969284077 -3.5887110958 -5.2335522659 -O 2.5423991649 -3.6401967696 -5.6272225529 -HO 8.0211836312 0.5030075118 -0.6086785591 -OH 0.4272413834 -4.2031271205 -5.8500918190 -Ca2 2.0135950761 -2.1231751813 -3.3302311367 -Ha1 3.0348094770 -2.1973703370 -3.6981408032 -Ca5 1.6640911479 -1.3859280369 -2.1832112108 -Ca5 2.6007380325 -0.7033632207 -1.4104556628 -Ca2 3.9815867066 -0.6970079519 -1.6974062635 -Ha1 4.4112962366 -1.2172089934 -2.5504109154 -Ca1 4.8513292481 -0.0321927172 -0.8287389430 -C 6.3166095488 -0.0585325690 -1.1221979305 -O 6.7612464262 -0.6297618927 -2.0953004302 -OH 7.0969289182 0.5479028236 -0.2686554776 -Ca3 4.3345018843 0.6249118840 0.2920288748 -Ha2 4.9933291181 1.1396621203 0.9930256362 -Ca4 2.9485059251 0.5857918272 0.5058736772 -H4 2.4949032356 1.0621834864 1.3712573711 -Nb 2.0730876452 -0.0472211481 -0.3305101342 -HO 0.8140727184 -4.6387236809 -6.6325738090 -HO -3.7887646613 4.5419511950 -4.9829484802 - &END COORD + &COORD + O -6.9325064474 0.2249287951 -0.4043842355 + HO -7.7408217909 -1.1428174991 1.1948323965 + C -6.2423440895 -0.4634185725 0.3248893947 + OH -6.7745233954 -1.2523683003 1.2162819768 + Ca1 -4.7484783155 -0.4777550083 0.2555433681 + Ca3 -3.9885342959 -1.2860259381 1.1083428215 + Ha2 -4.4669191393 -1.9228689671 1.8543804277 + Ca4 -2.5923834638 -1.2402974634 1.0042535073 + H4 -1.9564712018 -1.8321178933 1.6573419385 + Nb -1.9306698969 -0.4615738344 0.0999616457 + Ca5 -2.6881130967 0.3399976535 -0.7123213503 + Ca2 -4.1002998249 0.3424948397 -0.6717178096 + Ha1 -4.7121722853 0.9771931837 -1.3079560550 + Ca5 -1.9425517766 1.1528020044 -1.5627380547 + Ca2 -2.5334330709 2.0533718362 -2.4702072074 + Ha1 -3.6099275872 2.1606607812 -2.5700755248 + Ca1 -1.7013643948 2.8616046265 -3.2519777986 + C -2.2670102280 3.8415557543 -4.2210373289 + OH -3.5679035754 3.8764201598 -4.3066860155 + O -1.5648959137 4.5615026137 -4.8966055009 + Ca3 -0.3153559384 2.7614908003 -3.1204256073 + Ha2 0.3413595705 3.3989765046 -3.7165603082 + Ca4 0.1992874981 1.8381148516 -2.2050001790 + H4 1.2685880527 1.7267924956 -2.0525832844 + Nt -0.5806228495 1.0166129383 -1.4459457696 + Ru 0.0315958337 -0.2614074219 -0.0238939637 + N2 0.4040513995 -1.6166310756 1.4224776225 + C1 0.6127089401 -2.5158020097 2.2242372688 + S2 0.8609382531 -3.7352434824 3.2365900720 + N2 0.1196897998 0.8545121426 1.6446006207 + C1 0.1049995943 1.6192367265 2.5981912848 + S2 0.0939715652 2.6670635273 3.8128596866 + Nt 0.3678959739 -1.2956265223 -1.7391335544 + Ca4 -0.5789681409 -2.0024655769 -2.4211376978 + H4 -1.5826240582 -1.9379633140 -2.0120771908 + Ca3 -0.3056912368 -2.7588693931 -3.5663050982 + Ha2 -1.0955166884 -3.3042758079 -4.0855447105 + Ca1 1.0152611571 -2.8096711511 -4.0223078400 + C 1.3969284077 -3.5887110958 -5.2335522659 + O 2.5423991649 -3.6401967696 -5.6272225529 + HO 8.0211836312 0.5030075118 -0.6086785591 + OH 0.4272413834 -4.2031271205 -5.8500918190 + Ca2 2.0135950761 -2.1231751813 -3.3302311367 + Ha1 3.0348094770 -2.1973703370 -3.6981408032 + Ca5 1.6640911479 -1.3859280369 -2.1832112108 + Ca5 2.6007380325 -0.7033632207 -1.4104556628 + Ca2 3.9815867066 -0.6970079519 -1.6974062635 + Ha1 4.4112962366 -1.2172089934 -2.5504109154 + Ca1 4.8513292481 -0.0321927172 -0.8287389430 + C 6.3166095488 -0.0585325690 -1.1221979305 + O 6.7612464262 -0.6297618927 -2.0953004302 + OH 7.0969289182 0.5479028236 -0.2686554776 + Ca3 4.3345018843 0.6249118840 0.2920288748 + Ha2 4.9933291181 1.1396621203 0.9930256362 + Ca4 2.9485059251 0.5857918272 0.5058736772 + H4 2.4949032356 1.0621834864 1.3712573711 + Nb 2.0730876452 -0.0472211481 -0.3305101342 + HO 0.8140727184 -4.6387236809 -6.6325738090 + HO -3.7887646613 4.5419511950 -4.9829484802 + &END COORD &KIND O - ELEMENT O + ELEMENT O &END KIND &KIND H4 - ELEMENT H + ELEMENT H &END KIND &KIND Ca1 - ELEMENT C + ELEMENT C &END KIND &KIND OH - ELEMENT O + ELEMENT O &END KIND &KIND Ca2 - ELEMENT C + ELEMENT C &END KIND &KIND Ca3 - ELEMENT C + ELEMENT C &END KIND &KIND Ha1 - ELEMENT H + ELEMENT H &END KIND &KIND Ca4 - ELEMENT C + ELEMENT C &END KIND &KIND Ha2 - ELEMENT H + ELEMENT H &END KIND &KIND Nb - ELEMENT N + ELEMENT N &END KIND &KIND Ca5 - ELEMENT C + ELEMENT C &END KIND &KIND C1 - ELEMENT C + ELEMENT C &END KIND &KIND s2 - ELEMENT S + ELEMENT S &END KIND &KIND ru - ELEMENT Ru + ELEMENT Ru &END KIND &KIND Nt - ELEMENT N + ELEMENT N &END KIND &KIND N2 - ELEMENT N + ELEMENT N &END KIND + &TOPOLOGY + CONNECTIVITY PSF + CONN_FILE_NAME ../sample_psf/N3_dye.psf + ! &GENERATE + ! BONDPARM COVALENT + ! BONDLENGTH_MAX 2.1 + !CREATE_MOLECULES + ! &END + ! &DUMP_PSF + ! &END + &END TOPOLOGY &END SUBSYS - &END FORCE_EVAL -&GLOBAL - PROJECT N3_dye-geoopt -! RUN_TYPE NORMAL_MODES - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 20000 - OPTIMIZER BFGS - MAX_DR 0.0006 - &END - &PRINT - &RESTART OFF - &END - &RESTART_HISTORY OFF - &END - &END - &MD - ENSEMBLE NVT - STEPS 1000 - TIMESTEP 0.05 - TEMPERATURE 30 - &THERMOSTAT - &NOSE - TIMECON 50 - &END - &END - &END MD -&END MOTION -&VIBRATIONAL_ANALYSIS - NPROC_REP 4 - DX 0.01 - INTENSITIES - &PRINT - &PROGRAM_RUN_INFO ON - &END - &END - &MODE_SELECTIVE - ATOMS 51 50 - INITIAL_GUESS ATOMIC - &END -&END - diff --git a/tests/Fist/regtest-5-vib/N3dye_vib_bfgs.inp b/tests/Fist/regtest-5-vib/N3dye_vib_bfgs.inp index 1b18b2764d..23c660bdd9 100644 --- a/tests/Fist/regtest-5-vib/N3dye_vib_bfgs.inp +++ b/tests/Fist/regtest-5-vib/N3dye_vib_bfgs.inp @@ -1,264 +1,264 @@ -#CPQA DEPENDS N3dye_geoopt.inp +&GLOBAL + PROJECT bfgs_guess + RUN_TYPE NORMAL_MODES + ! RUN_TYPE GEO_OPT +&END GLOBAL +&MOTION + &GEO_OPT + MAX_DR 0.0001 + MAX_ITER 20000 + OPTIMIZER BFGS + &END GEO_OPT + &MD + ENSEMBLE NVT + STEPS 1000 + TEMPERATURE 30 + TIMESTEP 0.05 + &THERMOSTAT + &NOSE + TIMECON 50 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &END PRINT +&END MOTION + +&VIBRATIONAL_ANALYSIS + DX 0.01 + INTENSITIES + NPROC_REP 4 + &MODE_SELECTIVE + FREQUENCY 1510 + INITIAL_GUESS BFGS_HESS + RESTART_FILE_NAME N3_dye-geoopt-BFGS.Hessian + &END MODE_SELECTIVE + &PRINT + &PROGRAM_RUN_INFO ON + &END PROGRAM_RUN_INFO + &END PRINT +&END VIBRATIONAL_ANALYSIS + +#CPQA DEPENDS N3dye_geoopt.inp &FORCE_EVAL METHOD FIST &MM - &PRINT - &DIPOLE - &END - &END &FORCEFIELD - parm_file_name ../sample_pot/N3_dye.pot - parmtype CHM - &CHARGE + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/N3_dye.pot + &CHARGE ATOM O CHARGE -0.536000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM OH CHARGE -0.595000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM C CHARGE 0.622000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM HO CHARGE 0.446000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ca1 CHARGE 0.220000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ca2 CHARGE -0.427000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ca3 CHARGE -0.312000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ha1 CHARGE 0.185000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ha2 CHARGE 0.157000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ca4 CHARGE 0.268000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM H4 CHARGE 0.086000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Nb CHARGE -0.529000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Nt CHARGE -0.529000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ca5 CHARGE 0.415000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM N2 CHARGE -0.722000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM C1 CHARGE 0.417000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM S2 CHARGE -0.6950000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ru CHARGE 2.000000000 - &END CHARGE + &END CHARGE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE pme ALPHA .44 + EWALD_TYPE pme NS_MAX 25 &END EWALD &END POISSON + &PRINT + &DIPOLE + &END DIPOLE + &END PRINT &END MM &SUBSYS &CELL ABC 16.955 16.955 16.955 &END CELL - &TOPOLOGY - CONNECTIVITY PSF - CONN_FILE_NAME ../sample_psf/N3_dye.psf -! &GENERATE -! BONDPARM COVALENT -! BONDLENGTH_MAX 2.1 -!CREATE_MOLECULES -! &END -! &DUMP_PSF -! &END - &END - &COORD -O -6.9325064474 0.2249287951 -0.4043842355 -HO -7.7408217909 -1.1428174991 1.1948323965 -C -6.2423440895 -0.4634185725 0.3248893947 -OH -6.7745233954 -1.2523683003 1.2162819768 -Ca1 -4.7484783155 -0.4777550083 0.2555433681 -Ca3 -3.9885342959 -1.2860259381 1.1083428215 -Ha2 -4.4669191393 -1.9228689671 1.8543804277 -Ca4 -2.5923834638 -1.2402974634 1.0042535073 -H4 -1.9564712018 -1.8321178933 1.6573419385 -Nb -1.9306698969 -0.4615738344 0.0999616457 -Ca5 -2.6881130967 0.3399976535 -0.7123213503 -Ca2 -4.1002998249 0.3424948397 -0.6717178096 -Ha1 -4.7121722853 0.9771931837 -1.3079560550 -Ca5 -1.9425517766 1.1528020044 -1.5627380547 -Ca2 -2.5334330709 2.0533718362 -2.4702072074 -Ha1 -3.6099275872 2.1606607812 -2.5700755248 -Ca1 -1.7013643948 2.8616046265 -3.2519777986 -C -2.2670102280 3.8415557543 -4.2210373289 -OH -3.5679035754 3.8764201598 -4.3066860155 -O -1.5648959137 4.5615026137 -4.8966055009 -Ca3 -0.3153559384 2.7614908003 -3.1204256073 -Ha2 0.3413595705 3.3989765046 -3.7165603082 -Ca4 0.1992874981 1.8381148516 -2.2050001790 -H4 1.2685880527 1.7267924956 -2.0525832844 -Nt -0.5806228495 1.0166129383 -1.4459457696 -Ru 0.0815958337 -0.2614074219 -0.0238939637 -N2 0.4040513995 -1.6166310756 1.4224776225 -C1 0.6127089401 -2.5158020097 2.2242372688 -S2 0.8609382531 -3.7352434824 3.2365900720 -N2 0.1196897998 0.8545121426 1.6446006207 -C1 0.1049995943 1.6192367265 2.5981912848 -S2 0.0939715652 2.6670635273 3.8128596866 -Nt 0.3678959739 -1.2956265223 -1.7391335544 -Ca4 -0.5789681409 -2.0024655769 -2.4211376978 -H4 -1.5826240582 -1.9379633140 -2.0120771908 -Ca3 -0.3056912368 -2.7588693931 -3.5663050982 -Ha2 -1.0955166884 -3.3042758079 -4.0855447105 -Ca1 1.0152611571 -2.8096711511 -4.0223078400 -C 1.3969284077 -3.5887110958 -5.2335522659 -O 2.5423991649 -3.6401967696 -5.6272225529 -HO 8.0211836312 0.5030075118 -0.6086785591 -OH 0.4272413834 -4.2031271205 -5.8500918190 -Ca2 2.0135950761 -2.1231751813 -3.3302311367 -Ha1 3.0348094770 -2.1973703370 -3.6981408032 -Ca5 1.6640911479 -1.3859280369 -2.1832112108 -Ca5 2.6007380325 -0.7033632207 -1.4104556628 -Ca2 3.9815867066 -0.6970079519 -1.6974062635 -Ha1 4.4112962366 -1.2172089934 -2.5504109154 -Ca1 4.8513292481 -0.0321927172 -0.8287389430 -C 6.3166095488 -0.0585325690 -1.1221979305 -O 6.7612464262 -0.6297618927 -2.0953004302 -OH 7.0969289182 0.5479028236 -0.2686554776 -Ca3 4.3345018843 0.6249118840 0.2920288748 -Ha2 4.9933291181 1.1396621203 0.9930256362 -Ca4 2.9485059251 0.5857918272 0.5058736772 -H4 2.4949032356 1.0621834864 1.3712573711 -Nb 2.0730876452 -0.0472211481 -0.3305101342 -HO 0.8140727184 -4.6387236809 -6.6325738090 -HO -3.7887646613 4.5419511950 -4.9829484802 - &END COORD + &COORD + O -6.9325064474 0.2249287951 -0.4043842355 + HO -7.7408217909 -1.1428174991 1.1948323965 + C -6.2423440895 -0.4634185725 0.3248893947 + OH -6.7745233954 -1.2523683003 1.2162819768 + Ca1 -4.7484783155 -0.4777550083 0.2555433681 + Ca3 -3.9885342959 -1.2860259381 1.1083428215 + Ha2 -4.4669191393 -1.9228689671 1.8543804277 + Ca4 -2.5923834638 -1.2402974634 1.0042535073 + H4 -1.9564712018 -1.8321178933 1.6573419385 + Nb -1.9306698969 -0.4615738344 0.0999616457 + Ca5 -2.6881130967 0.3399976535 -0.7123213503 + Ca2 -4.1002998249 0.3424948397 -0.6717178096 + Ha1 -4.7121722853 0.9771931837 -1.3079560550 + Ca5 -1.9425517766 1.1528020044 -1.5627380547 + Ca2 -2.5334330709 2.0533718362 -2.4702072074 + Ha1 -3.6099275872 2.1606607812 -2.5700755248 + Ca1 -1.7013643948 2.8616046265 -3.2519777986 + C -2.2670102280 3.8415557543 -4.2210373289 + OH -3.5679035754 3.8764201598 -4.3066860155 + O -1.5648959137 4.5615026137 -4.8966055009 + Ca3 -0.3153559384 2.7614908003 -3.1204256073 + Ha2 0.3413595705 3.3989765046 -3.7165603082 + Ca4 0.1992874981 1.8381148516 -2.2050001790 + H4 1.2685880527 1.7267924956 -2.0525832844 + Nt -0.5806228495 1.0166129383 -1.4459457696 + Ru 0.0815958337 -0.2614074219 -0.0238939637 + N2 0.4040513995 -1.6166310756 1.4224776225 + C1 0.6127089401 -2.5158020097 2.2242372688 + S2 0.8609382531 -3.7352434824 3.2365900720 + N2 0.1196897998 0.8545121426 1.6446006207 + C1 0.1049995943 1.6192367265 2.5981912848 + S2 0.0939715652 2.6670635273 3.8128596866 + Nt 0.3678959739 -1.2956265223 -1.7391335544 + Ca4 -0.5789681409 -2.0024655769 -2.4211376978 + H4 -1.5826240582 -1.9379633140 -2.0120771908 + Ca3 -0.3056912368 -2.7588693931 -3.5663050982 + Ha2 -1.0955166884 -3.3042758079 -4.0855447105 + Ca1 1.0152611571 -2.8096711511 -4.0223078400 + C 1.3969284077 -3.5887110958 -5.2335522659 + O 2.5423991649 -3.6401967696 -5.6272225529 + HO 8.0211836312 0.5030075118 -0.6086785591 + OH 0.4272413834 -4.2031271205 -5.8500918190 + Ca2 2.0135950761 -2.1231751813 -3.3302311367 + Ha1 3.0348094770 -2.1973703370 -3.6981408032 + Ca5 1.6640911479 -1.3859280369 -2.1832112108 + Ca5 2.6007380325 -0.7033632207 -1.4104556628 + Ca2 3.9815867066 -0.6970079519 -1.6974062635 + Ha1 4.4112962366 -1.2172089934 -2.5504109154 + Ca1 4.8513292481 -0.0321927172 -0.8287389430 + C 6.3166095488 -0.0585325690 -1.1221979305 + O 6.7612464262 -0.6297618927 -2.0953004302 + OH 7.0969289182 0.5479028236 -0.2686554776 + Ca3 4.3345018843 0.6249118840 0.2920288748 + Ha2 4.9933291181 1.1396621203 0.9930256362 + Ca4 2.9485059251 0.5857918272 0.5058736772 + H4 2.4949032356 1.0621834864 1.3712573711 + Nb 2.0730876452 -0.0472211481 -0.3305101342 + HO 0.8140727184 -4.6387236809 -6.6325738090 + HO -3.7887646613 4.5419511950 -4.9829484802 + &END COORD &KIND O - ELEMENT O + ELEMENT O &END KIND &KIND H4 - ELEMENT H + ELEMENT H &END KIND &KIND Ca1 - ELEMENT C + ELEMENT C &END KIND &KIND OH - ELEMENT O + ELEMENT O &END KIND &KIND Ca2 - ELEMENT C + ELEMENT C &END KIND &KIND Ca3 - ELEMENT C + ELEMENT C &END KIND &KIND Ha1 - ELEMENT H + ELEMENT H &END KIND &KIND Ca4 - ELEMENT C + ELEMENT C &END KIND &KIND Ha2 - ELEMENT H + ELEMENT H &END KIND &KIND Nb - ELEMENT N + ELEMENT N &END KIND &KIND Ca5 - ELEMENT C + ELEMENT C &END KIND &KIND C1 - ELEMENT C + ELEMENT C &END KIND &KIND s2 - ELEMENT S + ELEMENT S &END KIND &KIND ru - ELEMENT Ru + ELEMENT Ru &END KIND &KIND Nt - ELEMENT N + ELEMENT N &END KIND &KIND N2 - ELEMENT N + ELEMENT N &END KIND + &TOPOLOGY + CONNECTIVITY PSF + CONN_FILE_NAME ../sample_psf/N3_dye.psf + ! &GENERATE + ! BONDPARM COVALENT + ! BONDLENGTH_MAX 2.1 + !CREATE_MOLECULES + ! &END + ! &DUMP_PSF + ! &END + &END TOPOLOGY &END SUBSYS - &END FORCE_EVAL -&GLOBAL - PROJECT bfgs_guess - RUN_TYPE NORMAL_MODES -! RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 20000 - OPTIMIZER BFGS - MAX_DR 0.0001 - &END - &PRINT - &RESTART OFF - &END - &RESTART_HISTORY OFF - &END - &END - &MD - ENSEMBLE NVT - STEPS 1000 - TIMESTEP 0.05 - TEMPERATURE 30 - &THERMOSTAT - &NOSE - TIMECON 50 - &END - &END - &END MD -&END MOTION -&VIBRATIONAL_ANALYSIS - NPROC_REP 4 - DX 0.01 - INTENSITIES - &PRINT - &PROGRAM_RUN_INFO ON - &END - &END - &MODE_SELECTIVE - FREQUENCY 1510 - INITIAL_GUESS BFGS_HESS - RESTART_FILE_NAME N3_dye-geoopt-BFGS.Hessian - &END -&END - diff --git a/tests/Fist/regtest-5-vib/N3dye_vib_bfgs2.inp b/tests/Fist/regtest-5-vib/N3dye_vib_bfgs2.inp index 81f0a55192..921e45b873 100644 --- a/tests/Fist/regtest-5-vib/N3dye_vib_bfgs2.inp +++ b/tests/Fist/regtest-5-vib/N3dye_vib_bfgs2.inp @@ -1,266 +1,266 @@ -#CPQA DEPENDS N3dye_geoopt.inp +&GLOBAL + PROJECT bfgs_guess2 + RUN_TYPE NORMAL_MODES + ! RUN_TYPE GEO_OPT +&END GLOBAL +&MOTION + &GEO_OPT + MAX_DR 0.0001 + MAX_ITER 20000 + OPTIMIZER BFGS + &END GEO_OPT + &MD + ENSEMBLE NVT + STEPS 1000 + TEMPERATURE 30 + TIMESTEP 0.05 + &THERMOSTAT + &NOSE + TIMECON 50 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &END PRINT +&END MOTION + +&VIBRATIONAL_ANALYSIS + DX 0.01 + INTENSITIES + NPROC_REP 4 + &MODE_SELECTIVE + INITIAL_GUESS BFGS_HESS + RESTART_FILE_NAME N3_dye-geoopt-BFGS.Hessian + &INVOLVED_ATOMS + INVOLVED_ATOMS 50 51 + &END INVOLVED_ATOMS + &END MODE_SELECTIVE + &PRINT + &PROGRAM_RUN_INFO ON + &END PROGRAM_RUN_INFO + &END PRINT +&END VIBRATIONAL_ANALYSIS + +#CPQA DEPENDS N3dye_geoopt.inp &FORCE_EVAL METHOD FIST &MM - &PRINT - &DIPOLE - &END - &END &FORCEFIELD - parm_file_name ../sample_pot/N3_dye.pot - parmtype CHM - &CHARGE + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/N3_dye.pot + &CHARGE ATOM O CHARGE -0.536000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM OH CHARGE -0.595000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM C CHARGE 0.622000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM HO CHARGE 0.446000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ca1 CHARGE 0.220000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ca2 CHARGE -0.427000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ca3 CHARGE -0.312000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ha1 CHARGE 0.185000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ha2 CHARGE 0.157000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ca4 CHARGE 0.268000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM H4 CHARGE 0.086000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Nb CHARGE -0.529000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Nt CHARGE -0.529000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ca5 CHARGE 0.415000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM N2 CHARGE -0.722000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM C1 CHARGE 0.417000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM S2 CHARGE -0.6950000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ru CHARGE 2.000000000 - &END CHARGE + &END CHARGE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE pme ALPHA .44 + EWALD_TYPE pme NS_MAX 25 &END EWALD &END POISSON + &PRINT + &DIPOLE + &END DIPOLE + &END PRINT &END MM &SUBSYS &CELL ABC 16.955 16.955 16.955 &END CELL - &TOPOLOGY - CONNECTIVITY PSF - CONN_FILE_NAME ../sample_psf/N3_dye.psf -! &GENERATE -! BONDPARM COVALENT -! BONDLENGTH_MAX 2.1 -!CREATE_MOLECULES -! &END -! &DUMP_PSF -! &END - &END - &COORD -O -6.9325064474 0.2249287951 -0.4043842355 -HO -7.7408217909 -1.1428174991 1.1948323965 -C -6.2423440895 -0.4634185725 0.3248893947 -OH -6.7745233954 -1.2523683003 1.2162819768 -Ca1 -4.7484783155 -0.4777550083 0.2555433681 -Ca3 -3.9885342959 -1.2860259381 1.1083428215 -Ha2 -4.4669191393 -1.9228689671 1.8543804277 -Ca4 -2.5923834638 -1.2402974634 1.0042535073 -H4 -1.9564712018 -1.8321178933 1.6573419385 -Nb -1.9306698969 -0.4615738344 0.0999616457 -Ca5 -2.6881130967 0.3399976535 -0.7123213503 -Ca2 -4.1002998249 0.3424948397 -0.6717178096 -Ha1 -4.7121722853 0.9771931837 -1.3079560550 -Ca5 -1.9425517766 1.1528020044 -1.5627380547 -Ca2 -2.5334330709 2.0533718362 -2.4702072074 -Ha1 -3.6099275872 2.1606607812 -2.5700755248 -Ca1 -1.7013643948 2.8616046265 -3.2519777986 -C -2.2670102280 3.8415557543 -4.2210373289 -OH -3.5679035754 3.8764201598 -4.3066860155 -O -1.5648959137 4.5615026137 -4.8966055009 -Ca3 -0.3153559384 2.7614908003 -3.1204256073 -Ha2 0.3413595705 3.3989765046 -3.7165603082 -Ca4 0.1992874981 1.8381148516 -2.2050001790 -H4 1.2685880527 1.7267924956 -2.0525832844 -Nt -0.5806228495 1.0166129383 -1.4459457696 -Ru 0.0815958337 -0.2614074219 -0.0238939637 -N2 0.4040513995 -1.6166310756 1.4224776225 -C1 0.6127089401 -2.5158020097 2.2242372688 -S2 0.8609382531 -3.7352434824 3.2365900720 -N2 0.1196897998 0.8545121426 1.6446006207 -C1 0.1049995943 1.6192367265 2.5981912848 -S2 0.0939715652 2.6670635273 3.8128596866 -Nt 0.3678959739 -1.2956265223 -1.7391335544 -Ca4 -0.5789681409 -2.0024655769 -2.4211376978 -H4 -1.5826240582 -1.9379633140 -2.0120771908 -Ca3 -0.3056912368 -2.7588693931 -3.5663050982 -Ha2 -1.0955166884 -3.3042758079 -4.0855447105 -Ca1 1.0152611571 -2.8096711511 -4.0223078400 -C 1.3969284077 -3.5887110958 -5.2335522659 -O 2.5423991649 -3.6401967696 -5.6272225529 -HO 8.0211836312 0.5030075118 -0.6086785591 -OH 0.4272413834 -4.2031271205 -5.8500918190 -Ca2 2.0135950761 -2.1231751813 -3.3302311367 -Ha1 3.0348094770 -2.1973703370 -3.6981408032 -Ca5 1.6640911479 -1.3859280369 -2.1832112108 -Ca5 2.6007380325 -0.7033632207 -1.4104556628 -Ca2 3.9815867066 -0.6970079519 -1.6974062635 -Ha1 4.4112962366 -1.2172089934 -2.5504109154 -Ca1 4.8513292481 -0.0321927172 -0.8287389430 -C 6.3166095488 -0.0585325690 -1.1221979305 -O 6.7612464262 -0.6297618927 -2.0953004302 -OH 7.0969289182 0.5479028236 -0.2686554776 -Ca3 4.3345018843 0.6249118840 0.2920288748 -Ha2 4.9933291181 1.1396621203 0.9930256362 -Ca4 2.9485059251 0.5857918272 0.5058736772 -H4 2.4949032356 1.0621834864 1.3712573711 -Nb 2.0730876452 -0.0472211481 -0.3305101342 -HO 0.8140727184 -4.6387236809 -6.6325738090 -HO -3.7887646613 4.5419511950 -4.9829484802 - &END COORD + &COORD + O -6.9325064474 0.2249287951 -0.4043842355 + HO -7.7408217909 -1.1428174991 1.1948323965 + C -6.2423440895 -0.4634185725 0.3248893947 + OH -6.7745233954 -1.2523683003 1.2162819768 + Ca1 -4.7484783155 -0.4777550083 0.2555433681 + Ca3 -3.9885342959 -1.2860259381 1.1083428215 + Ha2 -4.4669191393 -1.9228689671 1.8543804277 + Ca4 -2.5923834638 -1.2402974634 1.0042535073 + H4 -1.9564712018 -1.8321178933 1.6573419385 + Nb -1.9306698969 -0.4615738344 0.0999616457 + Ca5 -2.6881130967 0.3399976535 -0.7123213503 + Ca2 -4.1002998249 0.3424948397 -0.6717178096 + Ha1 -4.7121722853 0.9771931837 -1.3079560550 + Ca5 -1.9425517766 1.1528020044 -1.5627380547 + Ca2 -2.5334330709 2.0533718362 -2.4702072074 + Ha1 -3.6099275872 2.1606607812 -2.5700755248 + Ca1 -1.7013643948 2.8616046265 -3.2519777986 + C -2.2670102280 3.8415557543 -4.2210373289 + OH -3.5679035754 3.8764201598 -4.3066860155 + O -1.5648959137 4.5615026137 -4.8966055009 + Ca3 -0.3153559384 2.7614908003 -3.1204256073 + Ha2 0.3413595705 3.3989765046 -3.7165603082 + Ca4 0.1992874981 1.8381148516 -2.2050001790 + H4 1.2685880527 1.7267924956 -2.0525832844 + Nt -0.5806228495 1.0166129383 -1.4459457696 + Ru 0.0815958337 -0.2614074219 -0.0238939637 + N2 0.4040513995 -1.6166310756 1.4224776225 + C1 0.6127089401 -2.5158020097 2.2242372688 + S2 0.8609382531 -3.7352434824 3.2365900720 + N2 0.1196897998 0.8545121426 1.6446006207 + C1 0.1049995943 1.6192367265 2.5981912848 + S2 0.0939715652 2.6670635273 3.8128596866 + Nt 0.3678959739 -1.2956265223 -1.7391335544 + Ca4 -0.5789681409 -2.0024655769 -2.4211376978 + H4 -1.5826240582 -1.9379633140 -2.0120771908 + Ca3 -0.3056912368 -2.7588693931 -3.5663050982 + Ha2 -1.0955166884 -3.3042758079 -4.0855447105 + Ca1 1.0152611571 -2.8096711511 -4.0223078400 + C 1.3969284077 -3.5887110958 -5.2335522659 + O 2.5423991649 -3.6401967696 -5.6272225529 + HO 8.0211836312 0.5030075118 -0.6086785591 + OH 0.4272413834 -4.2031271205 -5.8500918190 + Ca2 2.0135950761 -2.1231751813 -3.3302311367 + Ha1 3.0348094770 -2.1973703370 -3.6981408032 + Ca5 1.6640911479 -1.3859280369 -2.1832112108 + Ca5 2.6007380325 -0.7033632207 -1.4104556628 + Ca2 3.9815867066 -0.6970079519 -1.6974062635 + Ha1 4.4112962366 -1.2172089934 -2.5504109154 + Ca1 4.8513292481 -0.0321927172 -0.8287389430 + C 6.3166095488 -0.0585325690 -1.1221979305 + O 6.7612464262 -0.6297618927 -2.0953004302 + OH 7.0969289182 0.5479028236 -0.2686554776 + Ca3 4.3345018843 0.6249118840 0.2920288748 + Ha2 4.9933291181 1.1396621203 0.9930256362 + Ca4 2.9485059251 0.5857918272 0.5058736772 + H4 2.4949032356 1.0621834864 1.3712573711 + Nb 2.0730876452 -0.0472211481 -0.3305101342 + HO 0.8140727184 -4.6387236809 -6.6325738090 + HO -3.7887646613 4.5419511950 -4.9829484802 + &END COORD &KIND O - ELEMENT O + ELEMENT O &END KIND &KIND H4 - ELEMENT H + ELEMENT H &END KIND &KIND Ca1 - ELEMENT C + ELEMENT C &END KIND &KIND OH - ELEMENT O + ELEMENT O &END KIND &KIND Ca2 - ELEMENT C + ELEMENT C &END KIND &KIND Ca3 - ELEMENT C + ELEMENT C &END KIND &KIND Ha1 - ELEMENT H + ELEMENT H &END KIND &KIND Ca4 - ELEMENT C + ELEMENT C &END KIND &KIND Ha2 - ELEMENT H + ELEMENT H &END KIND &KIND Nb - ELEMENT N + ELEMENT N &END KIND &KIND Ca5 - ELEMENT C + ELEMENT C &END KIND &KIND C1 - ELEMENT C + ELEMENT C &END KIND &KIND s2 - ELEMENT S + ELEMENT S &END KIND &KIND ru - ELEMENT Ru + ELEMENT Ru &END KIND &KIND Nt - ELEMENT N + ELEMENT N &END KIND &KIND N2 - ELEMENT N + ELEMENT N &END KIND + &TOPOLOGY + CONNECTIVITY PSF + CONN_FILE_NAME ../sample_psf/N3_dye.psf + ! &GENERATE + ! BONDPARM COVALENT + ! BONDLENGTH_MAX 2.1 + !CREATE_MOLECULES + ! &END + ! &DUMP_PSF + ! &END + &END TOPOLOGY &END SUBSYS - &END FORCE_EVAL -&GLOBAL - PROJECT bfgs_guess2 - RUN_TYPE NORMAL_MODES -! RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 20000 - OPTIMIZER BFGS - MAX_DR 0.0001 - &END - &PRINT - &RESTART OFF - &END - &RESTART_HISTORY OFF - &END - &END - &MD - ENSEMBLE NVT - STEPS 1000 - TIMESTEP 0.05 - TEMPERATURE 30 - &THERMOSTAT - &NOSE - TIMECON 50 - &END - &END - &END MD -&END MOTION -&VIBRATIONAL_ANALYSIS - NPROC_REP 4 - DX 0.01 - INTENSITIES - &PRINT - &PROGRAM_RUN_INFO ON - &END - &END - &MODE_SELECTIVE - &INVOLVED_ATOMS - INVOLVED_ATOMS 50 51 - &END - INITIAL_GUESS BFGS_HESS - RESTART_FILE_NAME N3_dye-geoopt-BFGS.Hessian - &END -&END - diff --git a/tests/Fist/regtest-5-vib/N3dye_vib_inv_atoms.inp b/tests/Fist/regtest-5-vib/N3dye_vib_inv_atoms.inp index f34c6825fd..88927db685 100644 --- a/tests/Fist/regtest-5-vib/N3dye_vib_inv_atoms.inp +++ b/tests/Fist/regtest-5-vib/N3dye_vib_inv_atoms.inp @@ -1,264 +1,265 @@ +&GLOBAL + PROJECT N3dye_vib_inv_atoms + RUN_TYPE NORMAL_MODES + ! RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_DR 0.0001 + MAX_ITER 20000 + OPTIMIZER BFGS + &END GEO_OPT + &MD + ENSEMBLE NVT + STEPS 1000 + TEMPERATURE 30 + TIMESTEP 0.05 + &THERMOSTAT + &NOSE + TIMECON 50 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &END PRINT +&END MOTION + +&VIBRATIONAL_ANALYSIS + DX 0.01 + INTENSITIES + NPROC_REP 4 + &MODE_SELECTIVE + ATOMS 51 50 + INITIAL_GUESS ATOMIC + &INVOLVED_ATOMS + INVOLVED_ATOMS 51 50 + &END INVOLVED_ATOMS + &END MODE_SELECTIVE + &PRINT + &PROGRAM_RUN_INFO ON + &END PROGRAM_RUN_INFO + &END PRINT +&END VIBRATIONAL_ANALYSIS + &FORCE_EVAL METHOD FIST &MM - &PRINT - &DIPOLE - &END - &END &FORCEFIELD - parm_file_name ../sample_pot/N3_dye.pot - parmtype CHM - &CHARGE + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/N3_dye.pot + &CHARGE ATOM O CHARGE -0.536000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM OH CHARGE -0.595000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM C CHARGE 0.622000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM HO CHARGE 0.446000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ca1 CHARGE 0.220000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ca2 CHARGE -0.427000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ca3 CHARGE -0.312000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ha1 CHARGE 0.185000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ha2 CHARGE 0.157000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ca4 CHARGE 0.268000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM H4 CHARGE 0.086000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Nb CHARGE -0.529000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Nt CHARGE -0.529000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ca5 CHARGE 0.415000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM N2 CHARGE -0.722000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM C1 CHARGE 0.417000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM S2 CHARGE -0.6950000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ru CHARGE 2.000000000 - &END CHARGE + &END CHARGE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE pme ALPHA .44 + EWALD_TYPE pme NS_MAX 25 &END EWALD &END POISSON + &PRINT + &DIPOLE + &END DIPOLE + &END PRINT &END MM &SUBSYS &CELL ABC 16.955 16.955 16.955 &END CELL - &TOPOLOGY - CONNECTIVITY PSF - CONN_FILE_NAME ../sample_psf/N3_dye.psf -! &GENERATE -! BONDPARM COVALENT -! BONDLENGTH_MAX 2.1 -!CREATE_MOLECULES -! &END -! &DUMP_PSF -! &END - &END - &COORD -O -6.9325064474 0.2249287951 -0.4043842355 -HO -7.7408217909 -1.1428174991 1.1948323965 -C -6.2423440895 -0.4634185725 0.3248893947 -OH -6.7745233954 -1.2523683003 1.2162819768 -Ca1 -4.7484783155 -0.4777550083 0.2555433681 -Ca3 -3.9885342959 -1.2860259381 1.1083428215 -Ha2 -4.4669191393 -1.9228689671 1.8543804277 -Ca4 -2.5923834638 -1.2402974634 1.0042535073 -H4 -1.9564712018 -1.8321178933 1.6573419385 -Nb -1.9306698969 -0.4615738344 0.0999616457 -Ca5 -2.6881130967 0.3399976535 -0.7123213503 -Ca2 -4.1002998249 0.3424948397 -0.6717178096 -Ha1 -4.7121722853 0.9771931837 -1.3079560550 -Ca5 -1.9425517766 1.1528020044 -1.5627380547 -Ca2 -2.5334330709 2.0533718362 -2.4702072074 -Ha1 -3.6099275872 2.1606607812 -2.5700755248 -Ca1 -1.7013643948 2.8616046265 -3.2519777986 -C -2.2670102280 3.8415557543 -4.2210373289 -OH -3.5679035754 3.8764201598 -4.3066860155 -O -1.5648959137 4.5615026137 -4.8966055009 -Ca3 -0.3153559384 2.7614908003 -3.1204256073 -Ha2 0.3413595705 3.3989765046 -3.7165603082 -Ca4 0.1992874981 1.8381148516 -2.2050001790 -H4 1.2685880527 1.7267924956 -2.0525832844 -Nt -0.5806228495 1.0166129383 -1.4459457696 -Ru 0.0815958337 -0.2614074219 -0.0238939637 -N2 0.4040513995 -1.6166310756 1.4224776225 -C1 0.6127089401 -2.5158020097 2.2242372688 -S2 0.8609382531 -3.7352434824 3.2365900720 -N2 0.1196897998 0.8545121426 1.6446006207 -C1 0.1049995943 1.6192367265 2.5981912848 -S2 0.0939715652 2.6670635273 3.8128596866 -Nt 0.3678959739 -1.2956265223 -1.7391335544 -Ca4 -0.5789681409 -2.0024655769 -2.4211376978 -H4 -1.5826240582 -1.9379633140 -2.0120771908 -Ca3 -0.3056912368 -2.7588693931 -3.5663050982 -Ha2 -1.0955166884 -3.3042758079 -4.0855447105 -Ca1 1.0152611571 -2.8096711511 -4.0223078400 -C 1.3969284077 -3.5887110958 -5.2335522659 -O 2.5423991649 -3.6401967696 -5.6272225529 -HO 8.0211836312 0.5030075118 -0.6086785591 -OH 0.4272413834 -4.2031271205 -5.8500918190 -Ca2 2.0135950761 -2.1231751813 -3.3302311367 -Ha1 3.0348094770 -2.1973703370 -3.6981408032 -Ca5 1.6640911479 -1.3859280369 -2.1832112108 -Ca5 2.6007380325 -0.7033632207 -1.4104556628 -Ca2 3.9815867066 -0.6970079519 -1.6974062635 -Ha1 4.4112962366 -1.2172089934 -2.5504109154 -Ca1 4.8513292481 -0.0321927172 -0.8287389430 -C 6.3166095488 -0.0585325690 -1.1221979305 -O 6.7612464262 -0.6297618927 -2.0953004302 -OH 7.0969289182 0.5479028236 -0.2686554776 -Ca3 4.3345018843 0.6249118840 0.2920288748 -Ha2 4.9933291181 1.1396621203 0.9930256362 -Ca4 2.9485059251 0.5857918272 0.5058736772 -H4 2.4949032356 1.0621834864 1.3712573711 -Nb 2.0730876452 -0.0472211481 -0.3305101342 -HO 0.8140727184 -4.6387236809 -6.6325738090 -HO -3.7887646613 4.5419511950 -4.9829484802 - &END COORD + &COORD + O -6.9325064474 0.2249287951 -0.4043842355 + HO -7.7408217909 -1.1428174991 1.1948323965 + C -6.2423440895 -0.4634185725 0.3248893947 + OH -6.7745233954 -1.2523683003 1.2162819768 + Ca1 -4.7484783155 -0.4777550083 0.2555433681 + Ca3 -3.9885342959 -1.2860259381 1.1083428215 + Ha2 -4.4669191393 -1.9228689671 1.8543804277 + Ca4 -2.5923834638 -1.2402974634 1.0042535073 + H4 -1.9564712018 -1.8321178933 1.6573419385 + Nb -1.9306698969 -0.4615738344 0.0999616457 + Ca5 -2.6881130967 0.3399976535 -0.7123213503 + Ca2 -4.1002998249 0.3424948397 -0.6717178096 + Ha1 -4.7121722853 0.9771931837 -1.3079560550 + Ca5 -1.9425517766 1.1528020044 -1.5627380547 + Ca2 -2.5334330709 2.0533718362 -2.4702072074 + Ha1 -3.6099275872 2.1606607812 -2.5700755248 + Ca1 -1.7013643948 2.8616046265 -3.2519777986 + C -2.2670102280 3.8415557543 -4.2210373289 + OH -3.5679035754 3.8764201598 -4.3066860155 + O -1.5648959137 4.5615026137 -4.8966055009 + Ca3 -0.3153559384 2.7614908003 -3.1204256073 + Ha2 0.3413595705 3.3989765046 -3.7165603082 + Ca4 0.1992874981 1.8381148516 -2.2050001790 + H4 1.2685880527 1.7267924956 -2.0525832844 + Nt -0.5806228495 1.0166129383 -1.4459457696 + Ru 0.0815958337 -0.2614074219 -0.0238939637 + N2 0.4040513995 -1.6166310756 1.4224776225 + C1 0.6127089401 -2.5158020097 2.2242372688 + S2 0.8609382531 -3.7352434824 3.2365900720 + N2 0.1196897998 0.8545121426 1.6446006207 + C1 0.1049995943 1.6192367265 2.5981912848 + S2 0.0939715652 2.6670635273 3.8128596866 + Nt 0.3678959739 -1.2956265223 -1.7391335544 + Ca4 -0.5789681409 -2.0024655769 -2.4211376978 + H4 -1.5826240582 -1.9379633140 -2.0120771908 + Ca3 -0.3056912368 -2.7588693931 -3.5663050982 + Ha2 -1.0955166884 -3.3042758079 -4.0855447105 + Ca1 1.0152611571 -2.8096711511 -4.0223078400 + C 1.3969284077 -3.5887110958 -5.2335522659 + O 2.5423991649 -3.6401967696 -5.6272225529 + HO 8.0211836312 0.5030075118 -0.6086785591 + OH 0.4272413834 -4.2031271205 -5.8500918190 + Ca2 2.0135950761 -2.1231751813 -3.3302311367 + Ha1 3.0348094770 -2.1973703370 -3.6981408032 + Ca5 1.6640911479 -1.3859280369 -2.1832112108 + Ca5 2.6007380325 -0.7033632207 -1.4104556628 + Ca2 3.9815867066 -0.6970079519 -1.6974062635 + Ha1 4.4112962366 -1.2172089934 -2.5504109154 + Ca1 4.8513292481 -0.0321927172 -0.8287389430 + C 6.3166095488 -0.0585325690 -1.1221979305 + O 6.7612464262 -0.6297618927 -2.0953004302 + OH 7.0969289182 0.5479028236 -0.2686554776 + Ca3 4.3345018843 0.6249118840 0.2920288748 + Ha2 4.9933291181 1.1396621203 0.9930256362 + Ca4 2.9485059251 0.5857918272 0.5058736772 + H4 2.4949032356 1.0621834864 1.3712573711 + Nb 2.0730876452 -0.0472211481 -0.3305101342 + HO 0.8140727184 -4.6387236809 -6.6325738090 + HO -3.7887646613 4.5419511950 -4.9829484802 + &END COORD &KIND O - ELEMENT O + ELEMENT O &END KIND &KIND H4 - ELEMENT H + ELEMENT H &END KIND &KIND Ca1 - ELEMENT C + ELEMENT C &END KIND &KIND OH - ELEMENT O + ELEMENT O &END KIND &KIND Ca2 - ELEMENT C + ELEMENT C &END KIND &KIND Ca3 - ELEMENT C + ELEMENT C &END KIND &KIND Ha1 - ELEMENT H + ELEMENT H &END KIND &KIND Ca4 - ELEMENT C + ELEMENT C &END KIND &KIND Ha2 - ELEMENT H + ELEMENT H &END KIND &KIND Nb - ELEMENT N + ELEMENT N &END KIND &KIND Ca5 - ELEMENT C + ELEMENT C &END KIND &KIND C1 - ELEMENT C + ELEMENT C &END KIND &KIND s2 - ELEMENT S + ELEMENT S &END KIND &KIND ru - ELEMENT Ru + ELEMENT Ru &END KIND &KIND Nt - ELEMENT N + ELEMENT N &END KIND &KIND N2 - ELEMENT N + ELEMENT N &END KIND + &TOPOLOGY + CONNECTIVITY PSF + CONN_FILE_NAME ../sample_psf/N3_dye.psf + ! &GENERATE + ! BONDPARM COVALENT + ! BONDLENGTH_MAX 2.1 + !CREATE_MOLECULES + ! &END + ! &DUMP_PSF + ! &END + &END TOPOLOGY &END SUBSYS - &END FORCE_EVAL -&GLOBAL - PROJECT N3dye_vib_inv_atoms - RUN_TYPE NORMAL_MODES -! RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 20000 - OPTIMIZER BFGS - MAX_DR 0.0001 - &END - &PRINT - &RESTART OFF - &END - &RESTART_HISTORY OFF - &END - &END - &MD - ENSEMBLE NVT - STEPS 1000 - TIMESTEP 0.05 - TEMPERATURE 30 - &THERMOSTAT - &NOSE - TIMECON 50 - &END - &END - &END MD -&END MOTION -&VIBRATIONAL_ANALYSIS - NPROC_REP 4 - DX 0.01 - INTENSITIES - &PRINT - &PROGRAM_RUN_INFO ON - &END - &END - &MODE_SELECTIVE - &INVOLVED_ATOMS - INVOLVED_ATOMS 51 50 - &END - ATOMS 51 50 - INITIAL_GUESS ATOMIC - &END -&END - diff --git a/tests/Fist/regtest-5-vib/N3dye_vib_restart_vec.inp b/tests/Fist/regtest-5-vib/N3dye_vib_restart_vec.inp index c81faa6a8a..9b569b5a98 100644 --- a/tests/Fist/regtest-5-vib/N3dye_vib_restart_vec.inp +++ b/tests/Fist/regtest-5-vib/N3dye_vib_restart_vec.inp @@ -1,264 +1,264 @@ -#CPQA DEPENDS N3dye_vib_inv_atoms.inp +&GLOBAL + PROJECT N3dye_vib_restart_vec + RUN_TYPE NORMAL_MODES + ! RUN_TYPE GEO_OPT +&END GLOBAL +&MOTION + &GEO_OPT + MAX_DR 0.0001 + MAX_ITER 20000 + OPTIMIZER BFGS + &END GEO_OPT + &MD + ENSEMBLE NVT + STEPS 1000 + TEMPERATURE 30 + TIMESTEP 0.05 + &THERMOSTAT + &NOSE + TIMECON 50 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &END PRINT +&END MOTION + +&VIBRATIONAL_ANALYSIS + DX 0.01 + INTENSITIES + NPROC_REP 4 + &MODE_SELECTIVE + FREQUENCY 1720 + INITIAL_GUESS MOLDEN_RESTART + RESTART_FILE_NAME N3dye_vib_inv_atoms-VIBRATIONS-1.mol + &END MODE_SELECTIVE + &PRINT + &PROGRAM_RUN_INFO ON + &END PROGRAM_RUN_INFO + &END PRINT +&END VIBRATIONAL_ANALYSIS + +#CPQA DEPENDS N3dye_vib_inv_atoms.inp &FORCE_EVAL METHOD FIST &MM - &PRINT - &DIPOLE - &END - &END &FORCEFIELD - parm_file_name ../sample_pot/N3_dye.pot - parmtype CHM - &CHARGE + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/N3_dye.pot + &CHARGE ATOM O CHARGE -0.536000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM OH CHARGE -0.595000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM C CHARGE 0.622000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM HO CHARGE 0.446000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ca1 CHARGE 0.220000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ca2 CHARGE -0.427000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ca3 CHARGE -0.312000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ha1 CHARGE 0.185000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ha2 CHARGE 0.157000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ca4 CHARGE 0.268000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM H4 CHARGE 0.086000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Nb CHARGE -0.529000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Nt CHARGE -0.529000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ca5 CHARGE 0.415000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM N2 CHARGE -0.722000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM C1 CHARGE 0.417000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM S2 CHARGE -0.6950000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ru CHARGE 2.000000000 - &END CHARGE + &END CHARGE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE pme ALPHA .44 + EWALD_TYPE pme NS_MAX 25 &END EWALD &END POISSON + &PRINT + &DIPOLE + &END DIPOLE + &END PRINT &END MM &SUBSYS &CELL ABC 16.955 16.955 16.955 &END CELL - &TOPOLOGY - CONNECTIVITY PSF - CONN_FILE_NAME ../sample_psf/N3_dye.psf -! &GENERATE -! BONDPARM COVALENT -! BONDLENGTH_MAX 2.1 -!CREATE_MOLECULES -! &END -! &DUMP_PSF -! &END - &END - &COORD -O -6.9325064474 0.2249287951 -0.4043842355 -HO -7.7408217909 -1.1428174991 1.1948323965 -C -6.2423440895 -0.4634185725 0.3248893947 -OH -6.7745233954 -1.2523683003 1.2162819768 -Ca1 -4.7484783155 -0.4777550083 0.2555433681 -Ca3 -3.9885342959 -1.2860259381 1.1083428215 -Ha2 -4.4669191393 -1.9228689671 1.8543804277 -Ca4 -2.5923834638 -1.2402974634 1.0042535073 -H4 -1.9564712018 -1.8321178933 1.6573419385 -Nb -1.9306698969 -0.4615738344 0.0999616457 -Ca5 -2.6881130967 0.3399976535 -0.7123213503 -Ca2 -4.1002998249 0.3424948397 -0.6717178096 -Ha1 -4.7121722853 0.9771931837 -1.3079560550 -Ca5 -1.9425517766 1.1528020044 -1.5627380547 -Ca2 -2.5334330709 2.0533718362 -2.4702072074 -Ha1 -3.6099275872 2.1606607812 -2.5700755248 -Ca1 -1.7013643948 2.8616046265 -3.2519777986 -C -2.2670102280 3.8415557543 -4.2210373289 -OH -3.5679035754 3.8764201598 -4.3066860155 -O -1.5648959137 4.5615026137 -4.8966055009 -Ca3 -0.3153559384 2.7614908003 -3.1204256073 -Ha2 0.3413595705 3.3989765046 -3.7165603082 -Ca4 0.1992874981 1.8381148516 -2.2050001790 -H4 1.2685880527 1.7267924956 -2.0525832844 -Nt -0.5806228495 1.0166129383 -1.4459457696 -Ru 0.0815958337 -0.2614074219 -0.0238939637 -N2 0.4040513995 -1.6166310756 1.4224776225 -C1 0.6127089401 -2.5158020097 2.2242372688 -S2 0.8609382531 -3.7352434824 3.2365900720 -N2 0.1196897998 0.8545121426 1.6446006207 -C1 0.1049995943 1.6192367265 2.5981912848 -S2 0.0939715652 2.6670635273 3.8128596866 -Nt 0.3678959739 -1.2956265223 -1.7391335544 -Ca4 -0.5789681409 -2.0024655769 -2.4211376978 -H4 -1.5826240582 -1.9379633140 -2.0120771908 -Ca3 -0.3056912368 -2.7588693931 -3.5663050982 -Ha2 -1.0955166884 -3.3042758079 -4.0855447105 -Ca1 1.0152611571 -2.8096711511 -4.0223078400 -C 1.3969284077 -3.5887110958 -5.2335522659 -O 2.5423991649 -3.6401967696 -5.6272225529 -HO 8.0211836312 0.5030075118 -0.6086785591 -OH 0.4272413834 -4.2031271205 -5.8500918190 -Ca2 2.0135950761 -2.1231751813 -3.3302311367 -Ha1 3.0348094770 -2.1973703370 -3.6981408032 -Ca5 1.6640911479 -1.3859280369 -2.1832112108 -Ca5 2.6007380325 -0.7033632207 -1.4104556628 -Ca2 3.9815867066 -0.6970079519 -1.6974062635 -Ha1 4.4112962366 -1.2172089934 -2.5504109154 -Ca1 4.8513292481 -0.0321927172 -0.8287389430 -C 6.3166095488 -0.0585325690 -1.1221979305 -O 6.7612464262 -0.6297618927 -2.0953004302 -OH 7.0969289182 0.5479028236 -0.2686554776 -Ca3 4.3345018843 0.6249118840 0.2920288748 -Ha2 4.9933291181 1.1396621203 0.9930256362 -Ca4 2.9485059251 0.5857918272 0.5058736772 -H4 2.4949032356 1.0621834864 1.3712573711 -Nb 2.0730876452 -0.0472211481 -0.3305101342 -HO 0.8140727184 -4.6387236809 -6.6325738090 -HO -3.7887646613 4.5419511950 -4.9829484802 - &END COORD + &COORD + O -6.9325064474 0.2249287951 -0.4043842355 + HO -7.7408217909 -1.1428174991 1.1948323965 + C -6.2423440895 -0.4634185725 0.3248893947 + OH -6.7745233954 -1.2523683003 1.2162819768 + Ca1 -4.7484783155 -0.4777550083 0.2555433681 + Ca3 -3.9885342959 -1.2860259381 1.1083428215 + Ha2 -4.4669191393 -1.9228689671 1.8543804277 + Ca4 -2.5923834638 -1.2402974634 1.0042535073 + H4 -1.9564712018 -1.8321178933 1.6573419385 + Nb -1.9306698969 -0.4615738344 0.0999616457 + Ca5 -2.6881130967 0.3399976535 -0.7123213503 + Ca2 -4.1002998249 0.3424948397 -0.6717178096 + Ha1 -4.7121722853 0.9771931837 -1.3079560550 + Ca5 -1.9425517766 1.1528020044 -1.5627380547 + Ca2 -2.5334330709 2.0533718362 -2.4702072074 + Ha1 -3.6099275872 2.1606607812 -2.5700755248 + Ca1 -1.7013643948 2.8616046265 -3.2519777986 + C -2.2670102280 3.8415557543 -4.2210373289 + OH -3.5679035754 3.8764201598 -4.3066860155 + O -1.5648959137 4.5615026137 -4.8966055009 + Ca3 -0.3153559384 2.7614908003 -3.1204256073 + Ha2 0.3413595705 3.3989765046 -3.7165603082 + Ca4 0.1992874981 1.8381148516 -2.2050001790 + H4 1.2685880527 1.7267924956 -2.0525832844 + Nt -0.5806228495 1.0166129383 -1.4459457696 + Ru 0.0815958337 -0.2614074219 -0.0238939637 + N2 0.4040513995 -1.6166310756 1.4224776225 + C1 0.6127089401 -2.5158020097 2.2242372688 + S2 0.8609382531 -3.7352434824 3.2365900720 + N2 0.1196897998 0.8545121426 1.6446006207 + C1 0.1049995943 1.6192367265 2.5981912848 + S2 0.0939715652 2.6670635273 3.8128596866 + Nt 0.3678959739 -1.2956265223 -1.7391335544 + Ca4 -0.5789681409 -2.0024655769 -2.4211376978 + H4 -1.5826240582 -1.9379633140 -2.0120771908 + Ca3 -0.3056912368 -2.7588693931 -3.5663050982 + Ha2 -1.0955166884 -3.3042758079 -4.0855447105 + Ca1 1.0152611571 -2.8096711511 -4.0223078400 + C 1.3969284077 -3.5887110958 -5.2335522659 + O 2.5423991649 -3.6401967696 -5.6272225529 + HO 8.0211836312 0.5030075118 -0.6086785591 + OH 0.4272413834 -4.2031271205 -5.8500918190 + Ca2 2.0135950761 -2.1231751813 -3.3302311367 + Ha1 3.0348094770 -2.1973703370 -3.6981408032 + Ca5 1.6640911479 -1.3859280369 -2.1832112108 + Ca5 2.6007380325 -0.7033632207 -1.4104556628 + Ca2 3.9815867066 -0.6970079519 -1.6974062635 + Ha1 4.4112962366 -1.2172089934 -2.5504109154 + Ca1 4.8513292481 -0.0321927172 -0.8287389430 + C 6.3166095488 -0.0585325690 -1.1221979305 + O 6.7612464262 -0.6297618927 -2.0953004302 + OH 7.0969289182 0.5479028236 -0.2686554776 + Ca3 4.3345018843 0.6249118840 0.2920288748 + Ha2 4.9933291181 1.1396621203 0.9930256362 + Ca4 2.9485059251 0.5857918272 0.5058736772 + H4 2.4949032356 1.0621834864 1.3712573711 + Nb 2.0730876452 -0.0472211481 -0.3305101342 + HO 0.8140727184 -4.6387236809 -6.6325738090 + HO -3.7887646613 4.5419511950 -4.9829484802 + &END COORD &KIND O - ELEMENT O + ELEMENT O &END KIND &KIND H4 - ELEMENT H + ELEMENT H &END KIND &KIND Ca1 - ELEMENT C + ELEMENT C &END KIND &KIND OH - ELEMENT O + ELEMENT O &END KIND &KIND Ca2 - ELEMENT C + ELEMENT C &END KIND &KIND Ca3 - ELEMENT C + ELEMENT C &END KIND &KIND Ha1 - ELEMENT H + ELEMENT H &END KIND &KIND Ca4 - ELEMENT C + ELEMENT C &END KIND &KIND Ha2 - ELEMENT H + ELEMENT H &END KIND &KIND Nb - ELEMENT N + ELEMENT N &END KIND &KIND Ca5 - ELEMENT C + ELEMENT C &END KIND &KIND C1 - ELEMENT C + ELEMENT C &END KIND &KIND s2 - ELEMENT S + ELEMENT S &END KIND &KIND ru - ELEMENT Ru + ELEMENT Ru &END KIND &KIND Nt - ELEMENT N + ELEMENT N &END KIND &KIND N2 - ELEMENT N + ELEMENT N &END KIND + &TOPOLOGY + CONNECTIVITY PSF + CONN_FILE_NAME ../sample_psf/N3_dye.psf + ! &GENERATE + ! BONDPARM COVALENT + ! BONDLENGTH_MAX 2.1 + !CREATE_MOLECULES + ! &END + ! &DUMP_PSF + ! &END + &END TOPOLOGY &END SUBSYS - &END FORCE_EVAL -&GLOBAL - PROJECT N3dye_vib_restart_vec - RUN_TYPE NORMAL_MODES -! RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 20000 - OPTIMIZER BFGS - MAX_DR 0.0001 - &END - &PRINT - &RESTART OFF - &END - &RESTART_HISTORY OFF - &END - &END - &MD - ENSEMBLE NVT - STEPS 1000 - TIMESTEP 0.05 - TEMPERATURE 30 - &THERMOSTAT - &NOSE - TIMECON 50 - &END - &END - &END MD -&END MOTION -&VIBRATIONAL_ANALYSIS - NPROC_REP 4 - DX 0.01 - INTENSITIES - &PRINT - &PROGRAM_RUN_INFO ON - &END - &END - &MODE_SELECTIVE - FREQUENCY 1720 - INITIAL_GUESS MOLDEN_RESTART - RESTART_FILE_NAME N3dye_vib_inv_atoms-VIBRATIONS-1.mol - &END -&END - diff --git a/tests/Fist/regtest-5-vib/N3dye_vib_restart_vec2.inp b/tests/Fist/regtest-5-vib/N3dye_vib_restart_vec2.inp index 38f45ef0f8..3203a0374e 100644 --- a/tests/Fist/regtest-5-vib/N3dye_vib_restart_vec2.inp +++ b/tests/Fist/regtest-5-vib/N3dye_vib_restart_vec2.inp @@ -1,266 +1,266 @@ -#CPQA DEPENDS N3dye_vib_inv_atoms.inp +&GLOBAL + PROJECT N3dye_vib_restart_vec2 + RUN_TYPE NORMAL_MODES + ! RUN_TYPE GEO_OPT +&END GLOBAL +&MOTION + &GEO_OPT + MAX_DR 0.0001 + MAX_ITER 20000 + OPTIMIZER BFGS + &END GEO_OPT + &MD + ENSEMBLE NVT + STEPS 1000 + TEMPERATURE 30 + TIMESTEP 0.05 + &THERMOSTAT + &NOSE + TIMECON 50 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &END PRINT +&END MOTION + +&VIBRATIONAL_ANALYSIS + DX 0.01 + INTENSITIES + NPROC_REP 4 + &MODE_SELECTIVE + INITIAL_GUESS MOLDEN_RESTART + RESTART_FILE_NAME N3dye_vib_inv_atoms-VIBRATIONS-1.mol + &INVOLVED_ATOMS + INVOLVED_ATOMS 50 51 + &END INVOLVED_ATOMS + &END MODE_SELECTIVE + &PRINT + &PROGRAM_RUN_INFO ON + &END PROGRAM_RUN_INFO + &END PRINT +&END VIBRATIONAL_ANALYSIS + +#CPQA DEPENDS N3dye_vib_inv_atoms.inp &FORCE_EVAL METHOD FIST &MM - &PRINT - &DIPOLE - &END - &END &FORCEFIELD - parm_file_name ../sample_pot/N3_dye.pot - parmtype CHM - &CHARGE + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/N3_dye.pot + &CHARGE ATOM O CHARGE -0.536000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM OH CHARGE -0.595000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM C CHARGE 0.622000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM HO CHARGE 0.446000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ca1 CHARGE 0.220000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ca2 CHARGE -0.427000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ca3 CHARGE -0.312000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ha1 CHARGE 0.185000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ha2 CHARGE 0.157000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ca4 CHARGE 0.268000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM H4 CHARGE 0.086000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Nb CHARGE -0.529000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Nt CHARGE -0.529000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ca5 CHARGE 0.415000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM N2 CHARGE -0.722000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM C1 CHARGE 0.417000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM S2 CHARGE -0.6950000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ru CHARGE 2.000000000 - &END CHARGE + &END CHARGE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE pme ALPHA .44 + EWALD_TYPE pme NS_MAX 25 &END EWALD &END POISSON + &PRINT + &DIPOLE + &END DIPOLE + &END PRINT &END MM &SUBSYS &CELL ABC 16.955 16.955 16.955 &END CELL - &TOPOLOGY - CONNECTIVITY PSF - CONN_FILE_NAME ../sample_psf/N3_dye.psf -! &GENERATE -! BONDPARM COVALENT -! BONDLENGTH_MAX 2.1 -!CREATE_MOLECULES -! &END -! &DUMP_PSF -! &END - &END - &COORD -O -6.9325064474 0.2249287951 -0.4043842355 -HO -7.7408217909 -1.1428174991 1.1948323965 -C -6.2423440895 -0.4634185725 0.3248893947 -OH -6.7745233954 -1.2523683003 1.2162819768 -Ca1 -4.7484783155 -0.4777550083 0.2555433681 -Ca3 -3.9885342959 -1.2860259381 1.1083428215 -Ha2 -4.4669191393 -1.9228689671 1.8543804277 -Ca4 -2.5923834638 -1.2402974634 1.0042535073 -H4 -1.9564712018 -1.8321178933 1.6573419385 -Nb -1.9306698969 -0.4615738344 0.0999616457 -Ca5 -2.6881130967 0.3399976535 -0.7123213503 -Ca2 -4.1002998249 0.3424948397 -0.6717178096 -Ha1 -4.7121722853 0.9771931837 -1.3079560550 -Ca5 -1.9425517766 1.1528020044 -1.5627380547 -Ca2 -2.5334330709 2.0533718362 -2.4702072074 -Ha1 -3.6099275872 2.1606607812 -2.5700755248 -Ca1 -1.7013643948 2.8616046265 -3.2519777986 -C -2.2670102280 3.8415557543 -4.2210373289 -OH -3.5679035754 3.8764201598 -4.3066860155 -O -1.5648959137 4.5615026137 -4.8966055009 -Ca3 -0.3153559384 2.7614908003 -3.1204256073 -Ha2 0.3413595705 3.3989765046 -3.7165603082 -Ca4 0.1992874981 1.8381148516 -2.2050001790 -H4 1.2685880527 1.7267924956 -2.0525832844 -Nt -0.5806228495 1.0166129383 -1.4459457696 -Ru 0.0815958337 -0.2614074219 -0.0238939637 -N2 0.4040513995 -1.6166310756 1.4224776225 -C1 0.6127089401 -2.5158020097 2.2242372688 -S2 0.8609382531 -3.7352434824 3.2365900720 -N2 0.1196897998 0.8545121426 1.6446006207 -C1 0.1049995943 1.6192367265 2.5981912848 -S2 0.0939715652 2.6670635273 3.8128596866 -Nt 0.3678959739 -1.2956265223 -1.7391335544 -Ca4 -0.5789681409 -2.0024655769 -2.4211376978 -H4 -1.5826240582 -1.9379633140 -2.0120771908 -Ca3 -0.3056912368 -2.7588693931 -3.5663050982 -Ha2 -1.0955166884 -3.3042758079 -4.0855447105 -Ca1 1.0152611571 -2.8096711511 -4.0223078400 -C 1.3969284077 -3.5887110958 -5.2335522659 -O 2.5423991649 -3.6401967696 -5.6272225529 -HO 8.0211836312 0.5030075118 -0.6086785591 -OH 0.4272413834 -4.2031271205 -5.8500918190 -Ca2 2.0135950761 -2.1231751813 -3.3302311367 -Ha1 3.0348094770 -2.1973703370 -3.6981408032 -Ca5 1.6640911479 -1.3859280369 -2.1832112108 -Ca5 2.6007380325 -0.7033632207 -1.4104556628 -Ca2 3.9815867066 -0.6970079519 -1.6974062635 -Ha1 4.4112962366 -1.2172089934 -2.5504109154 -Ca1 4.8513292481 -0.0321927172 -0.8287389430 -C 6.3166095488 -0.0585325690 -1.1221979305 -O 6.7612464262 -0.6297618927 -2.0953004302 -OH 7.0969289182 0.5479028236 -0.2686554776 -Ca3 4.3345018843 0.6249118840 0.2920288748 -Ha2 4.9933291181 1.1396621203 0.9930256362 -Ca4 2.9485059251 0.5857918272 0.5058736772 -H4 2.4949032356 1.0621834864 1.3712573711 -Nb 2.0730876452 -0.0472211481 -0.3305101342 -HO 0.8140727184 -4.6387236809 -6.6325738090 -HO -3.7887646613 4.5419511950 -4.9829484802 - &END COORD + &COORD + O -6.9325064474 0.2249287951 -0.4043842355 + HO -7.7408217909 -1.1428174991 1.1948323965 + C -6.2423440895 -0.4634185725 0.3248893947 + OH -6.7745233954 -1.2523683003 1.2162819768 + Ca1 -4.7484783155 -0.4777550083 0.2555433681 + Ca3 -3.9885342959 -1.2860259381 1.1083428215 + Ha2 -4.4669191393 -1.9228689671 1.8543804277 + Ca4 -2.5923834638 -1.2402974634 1.0042535073 + H4 -1.9564712018 -1.8321178933 1.6573419385 + Nb -1.9306698969 -0.4615738344 0.0999616457 + Ca5 -2.6881130967 0.3399976535 -0.7123213503 + Ca2 -4.1002998249 0.3424948397 -0.6717178096 + Ha1 -4.7121722853 0.9771931837 -1.3079560550 + Ca5 -1.9425517766 1.1528020044 -1.5627380547 + Ca2 -2.5334330709 2.0533718362 -2.4702072074 + Ha1 -3.6099275872 2.1606607812 -2.5700755248 + Ca1 -1.7013643948 2.8616046265 -3.2519777986 + C -2.2670102280 3.8415557543 -4.2210373289 + OH -3.5679035754 3.8764201598 -4.3066860155 + O -1.5648959137 4.5615026137 -4.8966055009 + Ca3 -0.3153559384 2.7614908003 -3.1204256073 + Ha2 0.3413595705 3.3989765046 -3.7165603082 + Ca4 0.1992874981 1.8381148516 -2.2050001790 + H4 1.2685880527 1.7267924956 -2.0525832844 + Nt -0.5806228495 1.0166129383 -1.4459457696 + Ru 0.0815958337 -0.2614074219 -0.0238939637 + N2 0.4040513995 -1.6166310756 1.4224776225 + C1 0.6127089401 -2.5158020097 2.2242372688 + S2 0.8609382531 -3.7352434824 3.2365900720 + N2 0.1196897998 0.8545121426 1.6446006207 + C1 0.1049995943 1.6192367265 2.5981912848 + S2 0.0939715652 2.6670635273 3.8128596866 + Nt 0.3678959739 -1.2956265223 -1.7391335544 + Ca4 -0.5789681409 -2.0024655769 -2.4211376978 + H4 -1.5826240582 -1.9379633140 -2.0120771908 + Ca3 -0.3056912368 -2.7588693931 -3.5663050982 + Ha2 -1.0955166884 -3.3042758079 -4.0855447105 + Ca1 1.0152611571 -2.8096711511 -4.0223078400 + C 1.3969284077 -3.5887110958 -5.2335522659 + O 2.5423991649 -3.6401967696 -5.6272225529 + HO 8.0211836312 0.5030075118 -0.6086785591 + OH 0.4272413834 -4.2031271205 -5.8500918190 + Ca2 2.0135950761 -2.1231751813 -3.3302311367 + Ha1 3.0348094770 -2.1973703370 -3.6981408032 + Ca5 1.6640911479 -1.3859280369 -2.1832112108 + Ca5 2.6007380325 -0.7033632207 -1.4104556628 + Ca2 3.9815867066 -0.6970079519 -1.6974062635 + Ha1 4.4112962366 -1.2172089934 -2.5504109154 + Ca1 4.8513292481 -0.0321927172 -0.8287389430 + C 6.3166095488 -0.0585325690 -1.1221979305 + O 6.7612464262 -0.6297618927 -2.0953004302 + OH 7.0969289182 0.5479028236 -0.2686554776 + Ca3 4.3345018843 0.6249118840 0.2920288748 + Ha2 4.9933291181 1.1396621203 0.9930256362 + Ca4 2.9485059251 0.5857918272 0.5058736772 + H4 2.4949032356 1.0621834864 1.3712573711 + Nb 2.0730876452 -0.0472211481 -0.3305101342 + HO 0.8140727184 -4.6387236809 -6.6325738090 + HO -3.7887646613 4.5419511950 -4.9829484802 + &END COORD &KIND O - ELEMENT O + ELEMENT O &END KIND &KIND H4 - ELEMENT H + ELEMENT H &END KIND &KIND Ca1 - ELEMENT C + ELEMENT C &END KIND &KIND OH - ELEMENT O + ELEMENT O &END KIND &KIND Ca2 - ELEMENT C + ELEMENT C &END KIND &KIND Ca3 - ELEMENT C + ELEMENT C &END KIND &KIND Ha1 - ELEMENT H + ELEMENT H &END KIND &KIND Ca4 - ELEMENT C + ELEMENT C &END KIND &KIND Ha2 - ELEMENT H + ELEMENT H &END KIND &KIND Nb - ELEMENT N + ELEMENT N &END KIND &KIND Ca5 - ELEMENT C + ELEMENT C &END KIND &KIND C1 - ELEMENT C + ELEMENT C &END KIND &KIND s2 - ELEMENT S + ELEMENT S &END KIND &KIND ru - ELEMENT Ru + ELEMENT Ru &END KIND &KIND Nt - ELEMENT N + ELEMENT N &END KIND &KIND N2 - ELEMENT N + ELEMENT N &END KIND + &TOPOLOGY + CONNECTIVITY PSF + CONN_FILE_NAME ../sample_psf/N3_dye.psf + ! &GENERATE + ! BONDPARM COVALENT + ! BONDLENGTH_MAX 2.1 + !CREATE_MOLECULES + ! &END + ! &DUMP_PSF + ! &END + &END TOPOLOGY &END SUBSYS - &END FORCE_EVAL -&GLOBAL - PROJECT N3dye_vib_restart_vec2 - RUN_TYPE NORMAL_MODES -! RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 20000 - OPTIMIZER BFGS - MAX_DR 0.0001 - &END - &PRINT - &RESTART OFF - &END - &RESTART_HISTORY OFF - &END - &END - &MD - ENSEMBLE NVT - STEPS 1000 - TIMESTEP 0.05 - TEMPERATURE 30 - &THERMOSTAT - &NOSE - TIMECON 50 - &END - &END - &END MD -&END MOTION -&VIBRATIONAL_ANALYSIS - NPROC_REP 4 - DX 0.01 - INTENSITIES - &PRINT - &PROGRAM_RUN_INFO ON - &END - &END - &MODE_SELECTIVE - &INVOLVED_ATOMS - INVOLVED_ATOMS 50 51 - &END - INITIAL_GUESS MOLDEN_RESTART - RESTART_FILE_NAME N3dye_vib_inv_atoms-VIBRATIONS-1.mol - &END -&END - diff --git a/tests/Fist/regtest-5-vib/N3dye_vib_restart_vec3.inp b/tests/Fist/regtest-5-vib/N3dye_vib_restart_vec3.inp index fb58f1754a..424a7fd98a 100644 --- a/tests/Fist/regtest-5-vib/N3dye_vib_restart_vec3.inp +++ b/tests/Fist/regtest-5-vib/N3dye_vib_restart_vec3.inp @@ -1,264 +1,264 @@ -#CPQA DEPENDS N3dye_vib_inv_atoms.inp +&GLOBAL + PROJECT N3dye_vib_restart_vec3 + RUN_TYPE NORMAL_MODES + ! RUN_TYPE GEO_OPT +&END GLOBAL +&MOTION + &GEO_OPT + MAX_DR 0.0001 + MAX_ITER 20000 + OPTIMIZER BFGS + &END GEO_OPT + &MD + ENSEMBLE NVT + STEPS 1000 + TEMPERATURE 30 + TIMESTEP 0.05 + &THERMOSTAT + &NOSE + TIMECON 50 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &END PRINT +&END MOTION + +&VIBRATIONAL_ANALYSIS + DX 0.01 + INTENSITIES + NPROC_REP 4 + &MODE_SELECTIVE + FREQUENCY 1720 + INITIAL_GUESS RESTART_VEC + RESTART_FILE_NAME N3dye_vib_inv_atoms-MS_RESTART.bin + &END MODE_SELECTIVE + &PRINT + &PROGRAM_RUN_INFO ON + &END PROGRAM_RUN_INFO + &END PRINT +&END VIBRATIONAL_ANALYSIS + +#CPQA DEPENDS N3dye_vib_inv_atoms.inp &FORCE_EVAL METHOD FIST &MM - &PRINT - &DIPOLE - &END - &END &FORCEFIELD - parm_file_name ../sample_pot/N3_dye.pot - parmtype CHM - &CHARGE + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/N3_dye.pot + &CHARGE ATOM O CHARGE -0.536000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM OH CHARGE -0.595000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM C CHARGE 0.622000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM HO CHARGE 0.446000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ca1 CHARGE 0.220000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ca2 CHARGE -0.427000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ca3 CHARGE -0.312000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ha1 CHARGE 0.185000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ha2 CHARGE 0.157000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ca4 CHARGE 0.268000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM H4 CHARGE 0.086000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Nb CHARGE -0.529000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Nt CHARGE -0.529000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ca5 CHARGE 0.415000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM N2 CHARGE -0.722000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM C1 CHARGE 0.417000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM S2 CHARGE -0.6950000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ru CHARGE 2.000000000 - &END CHARGE + &END CHARGE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE pme ALPHA .44 + EWALD_TYPE pme NS_MAX 25 &END EWALD &END POISSON + &PRINT + &DIPOLE + &END DIPOLE + &END PRINT &END MM &SUBSYS &CELL ABC 16.955 16.955 16.955 &END CELL - &TOPOLOGY - CONNECTIVITY PSF - CONN_FILE_NAME ../sample_psf/N3_dye.psf -! &GENERATE -! BONDPARM COVALENT -! BONDLENGTH_MAX 2.1 -!CREATE_MOLECULES -! &END -! &DUMP_PSF -! &END - &END - &COORD -O -6.9325064474 0.2249287951 -0.4043842355 -HO -7.7408217909 -1.1428174991 1.1948323965 -C -6.2423440895 -0.4634185725 0.3248893947 -OH -6.7745233954 -1.2523683003 1.2162819768 -Ca1 -4.7484783155 -0.4777550083 0.2555433681 -Ca3 -3.9885342959 -1.2860259381 1.1083428215 -Ha2 -4.4669191393 -1.9228689671 1.8543804277 -Ca4 -2.5923834638 -1.2402974634 1.0042535073 -H4 -1.9564712018 -1.8321178933 1.6573419385 -Nb -1.9306698969 -0.4615738344 0.0999616457 -Ca5 -2.6881130967 0.3399976535 -0.7123213503 -Ca2 -4.1002998249 0.3424948397 -0.6717178096 -Ha1 -4.7121722853 0.9771931837 -1.3079560550 -Ca5 -1.9425517766 1.1528020044 -1.5627380547 -Ca2 -2.5334330709 2.0533718362 -2.4702072074 -Ha1 -3.6099275872 2.1606607812 -2.5700755248 -Ca1 -1.7013643948 2.8616046265 -3.2519777986 -C -2.2670102280 3.8415557543 -4.2210373289 -OH -3.5679035754 3.8764201598 -4.3066860155 -O -1.5648959137 4.5615026137 -4.8966055009 -Ca3 -0.3153559384 2.7614908003 -3.1204256073 -Ha2 0.3413595705 3.3989765046 -3.7165603082 -Ca4 0.1992874981 1.8381148516 -2.2050001790 -H4 1.2685880527 1.7267924956 -2.0525832844 -Nt -0.5806228495 1.0166129383 -1.4459457696 -Ru 0.0815958337 -0.2614074219 -0.0238939637 -N2 0.4040513995 -1.6166310756 1.4224776225 -C1 0.6127089401 -2.5158020097 2.2242372688 -S2 0.8609382531 -3.7352434824 3.2365900720 -N2 0.1196897998 0.8545121426 1.6446006207 -C1 0.1049995943 1.6192367265 2.5981912848 -S2 0.0939715652 2.6670635273 3.8128596866 -Nt 0.3678959739 -1.2956265223 -1.7391335544 -Ca4 -0.5789681409 -2.0024655769 -2.4211376978 -H4 -1.5826240582 -1.9379633140 -2.0120771908 -Ca3 -0.3056912368 -2.7588693931 -3.5663050982 -Ha2 -1.0955166884 -3.3042758079 -4.0855447105 -Ca1 1.0152611571 -2.8096711511 -4.0223078400 -C 1.3969284077 -3.5887110958 -5.2335522659 -O 2.5423991649 -3.6401967696 -5.6272225529 -HO 8.0211836312 0.5030075118 -0.6086785591 -OH 0.4272413834 -4.2031271205 -5.8500918190 -Ca2 2.0135950761 -2.1231751813 -3.3302311367 -Ha1 3.0348094770 -2.1973703370 -3.6981408032 -Ca5 1.6640911479 -1.3859280369 -2.1832112108 -Ca5 2.6007380325 -0.7033632207 -1.4104556628 -Ca2 3.9815867066 -0.6970079519 -1.6974062635 -Ha1 4.4112962366 -1.2172089934 -2.5504109154 -Ca1 4.8513292481 -0.0321927172 -0.8287389430 -C 6.3166095488 -0.0585325690 -1.1221979305 -O 6.7612464262 -0.6297618927 -2.0953004302 -OH 7.0969289182 0.5479028236 -0.2686554776 -Ca3 4.3345018843 0.6249118840 0.2920288748 -Ha2 4.9933291181 1.1396621203 0.9930256362 -Ca4 2.9485059251 0.5857918272 0.5058736772 -H4 2.4949032356 1.0621834864 1.3712573711 -Nb 2.0730876452 -0.0472211481 -0.3305101342 -HO 0.8140727184 -4.6387236809 -6.6325738090 -HO -3.7887646613 4.5419511950 -4.9829484802 - &END COORD + &COORD + O -6.9325064474 0.2249287951 -0.4043842355 + HO -7.7408217909 -1.1428174991 1.1948323965 + C -6.2423440895 -0.4634185725 0.3248893947 + OH -6.7745233954 -1.2523683003 1.2162819768 + Ca1 -4.7484783155 -0.4777550083 0.2555433681 + Ca3 -3.9885342959 -1.2860259381 1.1083428215 + Ha2 -4.4669191393 -1.9228689671 1.8543804277 + Ca4 -2.5923834638 -1.2402974634 1.0042535073 + H4 -1.9564712018 -1.8321178933 1.6573419385 + Nb -1.9306698969 -0.4615738344 0.0999616457 + Ca5 -2.6881130967 0.3399976535 -0.7123213503 + Ca2 -4.1002998249 0.3424948397 -0.6717178096 + Ha1 -4.7121722853 0.9771931837 -1.3079560550 + Ca5 -1.9425517766 1.1528020044 -1.5627380547 + Ca2 -2.5334330709 2.0533718362 -2.4702072074 + Ha1 -3.6099275872 2.1606607812 -2.5700755248 + Ca1 -1.7013643948 2.8616046265 -3.2519777986 + C -2.2670102280 3.8415557543 -4.2210373289 + OH -3.5679035754 3.8764201598 -4.3066860155 + O -1.5648959137 4.5615026137 -4.8966055009 + Ca3 -0.3153559384 2.7614908003 -3.1204256073 + Ha2 0.3413595705 3.3989765046 -3.7165603082 + Ca4 0.1992874981 1.8381148516 -2.2050001790 + H4 1.2685880527 1.7267924956 -2.0525832844 + Nt -0.5806228495 1.0166129383 -1.4459457696 + Ru 0.0815958337 -0.2614074219 -0.0238939637 + N2 0.4040513995 -1.6166310756 1.4224776225 + C1 0.6127089401 -2.5158020097 2.2242372688 + S2 0.8609382531 -3.7352434824 3.2365900720 + N2 0.1196897998 0.8545121426 1.6446006207 + C1 0.1049995943 1.6192367265 2.5981912848 + S2 0.0939715652 2.6670635273 3.8128596866 + Nt 0.3678959739 -1.2956265223 -1.7391335544 + Ca4 -0.5789681409 -2.0024655769 -2.4211376978 + H4 -1.5826240582 -1.9379633140 -2.0120771908 + Ca3 -0.3056912368 -2.7588693931 -3.5663050982 + Ha2 -1.0955166884 -3.3042758079 -4.0855447105 + Ca1 1.0152611571 -2.8096711511 -4.0223078400 + C 1.3969284077 -3.5887110958 -5.2335522659 + O 2.5423991649 -3.6401967696 -5.6272225529 + HO 8.0211836312 0.5030075118 -0.6086785591 + OH 0.4272413834 -4.2031271205 -5.8500918190 + Ca2 2.0135950761 -2.1231751813 -3.3302311367 + Ha1 3.0348094770 -2.1973703370 -3.6981408032 + Ca5 1.6640911479 -1.3859280369 -2.1832112108 + Ca5 2.6007380325 -0.7033632207 -1.4104556628 + Ca2 3.9815867066 -0.6970079519 -1.6974062635 + Ha1 4.4112962366 -1.2172089934 -2.5504109154 + Ca1 4.8513292481 -0.0321927172 -0.8287389430 + C 6.3166095488 -0.0585325690 -1.1221979305 + O 6.7612464262 -0.6297618927 -2.0953004302 + OH 7.0969289182 0.5479028236 -0.2686554776 + Ca3 4.3345018843 0.6249118840 0.2920288748 + Ha2 4.9933291181 1.1396621203 0.9930256362 + Ca4 2.9485059251 0.5857918272 0.5058736772 + H4 2.4949032356 1.0621834864 1.3712573711 + Nb 2.0730876452 -0.0472211481 -0.3305101342 + HO 0.8140727184 -4.6387236809 -6.6325738090 + HO -3.7887646613 4.5419511950 -4.9829484802 + &END COORD &KIND O - ELEMENT O + ELEMENT O &END KIND &KIND H4 - ELEMENT H + ELEMENT H &END KIND &KIND Ca1 - ELEMENT C + ELEMENT C &END KIND &KIND OH - ELEMENT O + ELEMENT O &END KIND &KIND Ca2 - ELEMENT C + ELEMENT C &END KIND &KIND Ca3 - ELEMENT C + ELEMENT C &END KIND &KIND Ha1 - ELEMENT H + ELEMENT H &END KIND &KIND Ca4 - ELEMENT C + ELEMENT C &END KIND &KIND Ha2 - ELEMENT H + ELEMENT H &END KIND &KIND Nb - ELEMENT N + ELEMENT N &END KIND &KIND Ca5 - ELEMENT C + ELEMENT C &END KIND &KIND C1 - ELEMENT C + ELEMENT C &END KIND &KIND s2 - ELEMENT S + ELEMENT S &END KIND &KIND ru - ELEMENT Ru + ELEMENT Ru &END KIND &KIND Nt - ELEMENT N + ELEMENT N &END KIND &KIND N2 - ELEMENT N + ELEMENT N &END KIND + &TOPOLOGY + CONNECTIVITY PSF + CONN_FILE_NAME ../sample_psf/N3_dye.psf + ! &GENERATE + ! BONDPARM COVALENT + ! BONDLENGTH_MAX 2.1 + !CREATE_MOLECULES + ! &END + ! &DUMP_PSF + ! &END + &END TOPOLOGY &END SUBSYS - &END FORCE_EVAL -&GLOBAL - PROJECT N3dye_vib_restart_vec3 - RUN_TYPE NORMAL_MODES -! RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 20000 - OPTIMIZER BFGS - MAX_DR 0.0001 - &END - &PRINT - &RESTART OFF - &END - &RESTART_HISTORY OFF - &END - &END - &MD - ENSEMBLE NVT - STEPS 1000 - TIMESTEP 0.05 - TEMPERATURE 30 - &THERMOSTAT - &NOSE - TIMECON 50 - &END - &END - &END MD -&END MOTION -&VIBRATIONAL_ANALYSIS - NPROC_REP 4 - DX 0.01 - INTENSITIES - &PRINT - &PROGRAM_RUN_INFO ON - &END - &END - &MODE_SELECTIVE - FREQUENCY 1720 - INITIAL_GUESS RESTART_VEC - RESTART_FILE_NAME N3dye_vib_inv_atoms-MS_RESTART.bin - &END -&END - diff --git a/tests/Fist/regtest-5-vib/N3dye_vib_restart_vec4.inp b/tests/Fist/regtest-5-vib/N3dye_vib_restart_vec4.inp index 8143076b56..8fca6b3f87 100644 --- a/tests/Fist/regtest-5-vib/N3dye_vib_restart_vec4.inp +++ b/tests/Fist/regtest-5-vib/N3dye_vib_restart_vec4.inp @@ -1,266 +1,266 @@ -#CPQA DEPENDS N3dye_vib_restart_vec.inp +&GLOBAL + PROJECT N3dye_vib_restart_vec4 + RUN_TYPE NORMAL_MODES + ! RUN_TYPE GEO_OPT +&END GLOBAL +&MOTION + &GEO_OPT + MAX_DR 0.0001 + MAX_ITER 20000 + OPTIMIZER BFGS + &END GEO_OPT + &MD + ENSEMBLE NVT + STEPS 1000 + TEMPERATURE 30 + TIMESTEP 0.05 + &THERMOSTAT + &NOSE + TIMECON 50 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &END PRINT +&END MOTION + +&VIBRATIONAL_ANALYSIS + DX 0.01 + INTENSITIES + NPROC_REP 4 + &MODE_SELECTIVE + INITIAL_GUESS RESTART_VEC + RESTART_FILE_NAME N3dye_vib_restart_vec-MS_RESTART.bin + &INVOLVED_ATOMS + INVOLVED_ATOMS 50 51 + &END INVOLVED_ATOMS + &END MODE_SELECTIVE + &PRINT + &PROGRAM_RUN_INFO ON + &END PROGRAM_RUN_INFO + &END PRINT +&END VIBRATIONAL_ANALYSIS + +#CPQA DEPENDS N3dye_vib_restart_vec.inp &FORCE_EVAL METHOD FIST &MM - &PRINT - &DIPOLE - &END - &END &FORCEFIELD - parm_file_name ../sample_pot/N3_dye.pot - parmtype CHM - &CHARGE + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/N3_dye.pot + &CHARGE ATOM O CHARGE -0.536000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM OH CHARGE -0.595000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM C CHARGE 0.622000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM HO CHARGE 0.446000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ca1 CHARGE 0.220000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ca2 CHARGE -0.427000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ca3 CHARGE -0.312000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ha1 CHARGE 0.185000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ha2 CHARGE 0.157000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ca4 CHARGE 0.268000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM H4 CHARGE 0.086000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Nb CHARGE -0.529000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Nt CHARGE -0.529000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ca5 CHARGE 0.415000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM N2 CHARGE -0.722000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM C1 CHARGE 0.417000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM S2 CHARGE -0.6950000000 - &END CHARGE - &CHARGE + &END CHARGE + &CHARGE ATOM Ru CHARGE 2.000000000 - &END CHARGE + &END CHARGE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE pme ALPHA .44 + EWALD_TYPE pme NS_MAX 25 &END EWALD &END POISSON + &PRINT + &DIPOLE + &END DIPOLE + &END PRINT &END MM &SUBSYS &CELL ABC 16.955 16.955 16.955 &END CELL - &TOPOLOGY - CONNECTIVITY PSF - CONN_FILE_NAME ../sample_psf/N3_dye.psf -! &GENERATE -! BONDPARM COVALENT -! BONDLENGTH_MAX 2.1 -!CREATE_MOLECULES -! &END -! &DUMP_PSF -! &END - &END - &COORD -O -6.9325064474 0.2249287951 -0.4043842355 -HO -7.7408217909 -1.1428174991 1.1948323965 -C -6.2423440895 -0.4634185725 0.3248893947 -OH -6.7745233954 -1.2523683003 1.2162819768 -Ca1 -4.7484783155 -0.4777550083 0.2555433681 -Ca3 -3.9885342959 -1.2860259381 1.1083428215 -Ha2 -4.4669191393 -1.9228689671 1.8543804277 -Ca4 -2.5923834638 -1.2402974634 1.0042535073 -H4 -1.9564712018 -1.8321178933 1.6573419385 -Nb -1.9306698969 -0.4615738344 0.0999616457 -Ca5 -2.6881130967 0.3399976535 -0.7123213503 -Ca2 -4.1002998249 0.3424948397 -0.6717178096 -Ha1 -4.7121722853 0.9771931837 -1.3079560550 -Ca5 -1.9425517766 1.1528020044 -1.5627380547 -Ca2 -2.5334330709 2.0533718362 -2.4702072074 -Ha1 -3.6099275872 2.1606607812 -2.5700755248 -Ca1 -1.7013643948 2.8616046265 -3.2519777986 -C -2.2670102280 3.8415557543 -4.2210373289 -OH -3.5679035754 3.8764201598 -4.3066860155 -O -1.5648959137 4.5615026137 -4.8966055009 -Ca3 -0.3153559384 2.7614908003 -3.1204256073 -Ha2 0.3413595705 3.3989765046 -3.7165603082 -Ca4 0.1992874981 1.8381148516 -2.2050001790 -H4 1.2685880527 1.7267924956 -2.0525832844 -Nt -0.5806228495 1.0166129383 -1.4459457696 -Ru 0.0815958337 -0.2614074219 -0.0238939637 -N2 0.4040513995 -1.6166310756 1.4224776225 -C1 0.6127089401 -2.5158020097 2.2242372688 -S2 0.8609382531 -3.7352434824 3.2365900720 -N2 0.1196897998 0.8545121426 1.6446006207 -C1 0.1049995943 1.6192367265 2.5981912848 -S2 0.0939715652 2.6670635273 3.8128596866 -Nt 0.3678959739 -1.2956265223 -1.7391335544 -Ca4 -0.5789681409 -2.0024655769 -2.4211376978 -H4 -1.5826240582 -1.9379633140 -2.0120771908 -Ca3 -0.3056912368 -2.7588693931 -3.5663050982 -Ha2 -1.0955166884 -3.3042758079 -4.0855447105 -Ca1 1.0152611571 -2.8096711511 -4.0223078400 -C 1.3969284077 -3.5887110958 -5.2335522659 -O 2.5423991649 -3.6401967696 -5.6272225529 -HO 8.0211836312 0.5030075118 -0.6086785591 -OH 0.4272413834 -4.2031271205 -5.8500918190 -Ca2 2.0135950761 -2.1231751813 -3.3302311367 -Ha1 3.0348094770 -2.1973703370 -3.6981408032 -Ca5 1.6640911479 -1.3859280369 -2.1832112108 -Ca5 2.6007380325 -0.7033632207 -1.4104556628 -Ca2 3.9815867066 -0.6970079519 -1.6974062635 -Ha1 4.4112962366 -1.2172089934 -2.5504109154 -Ca1 4.8513292481 -0.0321927172 -0.8287389430 -C 6.3166095488 -0.0585325690 -1.1221979305 -O 6.7612464262 -0.6297618927 -2.0953004302 -OH 7.0969289182 0.5479028236 -0.2686554776 -Ca3 4.3345018843 0.6249118840 0.2920288748 -Ha2 4.9933291181 1.1396621203 0.9930256362 -Ca4 2.9485059251 0.5857918272 0.5058736772 -H4 2.4949032356 1.0621834864 1.3712573711 -Nb 2.0730876452 -0.0472211481 -0.3305101342 -HO 0.8140727184 -4.6387236809 -6.6325738090 -HO -3.7887646613 4.5419511950 -4.9829484802 - &END COORD + &COORD + O -6.9325064474 0.2249287951 -0.4043842355 + HO -7.7408217909 -1.1428174991 1.1948323965 + C -6.2423440895 -0.4634185725 0.3248893947 + OH -6.7745233954 -1.2523683003 1.2162819768 + Ca1 -4.7484783155 -0.4777550083 0.2555433681 + Ca3 -3.9885342959 -1.2860259381 1.1083428215 + Ha2 -4.4669191393 -1.9228689671 1.8543804277 + Ca4 -2.5923834638 -1.2402974634 1.0042535073 + H4 -1.9564712018 -1.8321178933 1.6573419385 + Nb -1.9306698969 -0.4615738344 0.0999616457 + Ca5 -2.6881130967 0.3399976535 -0.7123213503 + Ca2 -4.1002998249 0.3424948397 -0.6717178096 + Ha1 -4.7121722853 0.9771931837 -1.3079560550 + Ca5 -1.9425517766 1.1528020044 -1.5627380547 + Ca2 -2.5334330709 2.0533718362 -2.4702072074 + Ha1 -3.6099275872 2.1606607812 -2.5700755248 + Ca1 -1.7013643948 2.8616046265 -3.2519777986 + C -2.2670102280 3.8415557543 -4.2210373289 + OH -3.5679035754 3.8764201598 -4.3066860155 + O -1.5648959137 4.5615026137 -4.8966055009 + Ca3 -0.3153559384 2.7614908003 -3.1204256073 + Ha2 0.3413595705 3.3989765046 -3.7165603082 + Ca4 0.1992874981 1.8381148516 -2.2050001790 + H4 1.2685880527 1.7267924956 -2.0525832844 + Nt -0.5806228495 1.0166129383 -1.4459457696 + Ru 0.0815958337 -0.2614074219 -0.0238939637 + N2 0.4040513995 -1.6166310756 1.4224776225 + C1 0.6127089401 -2.5158020097 2.2242372688 + S2 0.8609382531 -3.7352434824 3.2365900720 + N2 0.1196897998 0.8545121426 1.6446006207 + C1 0.1049995943 1.6192367265 2.5981912848 + S2 0.0939715652 2.6670635273 3.8128596866 + Nt 0.3678959739 -1.2956265223 -1.7391335544 + Ca4 -0.5789681409 -2.0024655769 -2.4211376978 + H4 -1.5826240582 -1.9379633140 -2.0120771908 + Ca3 -0.3056912368 -2.7588693931 -3.5663050982 + Ha2 -1.0955166884 -3.3042758079 -4.0855447105 + Ca1 1.0152611571 -2.8096711511 -4.0223078400 + C 1.3969284077 -3.5887110958 -5.2335522659 + O 2.5423991649 -3.6401967696 -5.6272225529 + HO 8.0211836312 0.5030075118 -0.6086785591 + OH 0.4272413834 -4.2031271205 -5.8500918190 + Ca2 2.0135950761 -2.1231751813 -3.3302311367 + Ha1 3.0348094770 -2.1973703370 -3.6981408032 + Ca5 1.6640911479 -1.3859280369 -2.1832112108 + Ca5 2.6007380325 -0.7033632207 -1.4104556628 + Ca2 3.9815867066 -0.6970079519 -1.6974062635 + Ha1 4.4112962366 -1.2172089934 -2.5504109154 + Ca1 4.8513292481 -0.0321927172 -0.8287389430 + C 6.3166095488 -0.0585325690 -1.1221979305 + O 6.7612464262 -0.6297618927 -2.0953004302 + OH 7.0969289182 0.5479028236 -0.2686554776 + Ca3 4.3345018843 0.6249118840 0.2920288748 + Ha2 4.9933291181 1.1396621203 0.9930256362 + Ca4 2.9485059251 0.5857918272 0.5058736772 + H4 2.4949032356 1.0621834864 1.3712573711 + Nb 2.0730876452 -0.0472211481 -0.3305101342 + HO 0.8140727184 -4.6387236809 -6.6325738090 + HO -3.7887646613 4.5419511950 -4.9829484802 + &END COORD &KIND O - ELEMENT O + ELEMENT O &END KIND &KIND H4 - ELEMENT H + ELEMENT H &END KIND &KIND Ca1 - ELEMENT C + ELEMENT C &END KIND &KIND OH - ELEMENT O + ELEMENT O &END KIND &KIND Ca2 - ELEMENT C + ELEMENT C &END KIND &KIND Ca3 - ELEMENT C + ELEMENT C &END KIND &KIND Ha1 - ELEMENT H + ELEMENT H &END KIND &KIND Ca4 - ELEMENT C + ELEMENT C &END KIND &KIND Ha2 - ELEMENT H + ELEMENT H &END KIND &KIND Nb - ELEMENT N + ELEMENT N &END KIND &KIND Ca5 - ELEMENT C + ELEMENT C &END KIND &KIND C1 - ELEMENT C + ELEMENT C &END KIND &KIND s2 - ELEMENT S + ELEMENT S &END KIND &KIND ru - ELEMENT Ru + ELEMENT Ru &END KIND &KIND Nt - ELEMENT N + ELEMENT N &END KIND &KIND N2 - ELEMENT N + ELEMENT N &END KIND + &TOPOLOGY + CONNECTIVITY PSF + CONN_FILE_NAME ../sample_psf/N3_dye.psf + ! &GENERATE + ! BONDPARM COVALENT + ! BONDLENGTH_MAX 2.1 + !CREATE_MOLECULES + ! &END + ! &DUMP_PSF + ! &END + &END TOPOLOGY &END SUBSYS - &END FORCE_EVAL -&GLOBAL - PROJECT N3dye_vib_restart_vec4 - RUN_TYPE NORMAL_MODES -! RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 20000 - OPTIMIZER BFGS - MAX_DR 0.0001 - &END - &PRINT - &RESTART OFF - &END - &RESTART_HISTORY OFF - &END - &END - &MD - ENSEMBLE NVT - STEPS 1000 - TIMESTEP 0.05 - TEMPERATURE 30 - &THERMOSTAT - &NOSE - TIMECON 50 - &END - &END - &END MD -&END MOTION -&VIBRATIONAL_ANALYSIS - NPROC_REP 4 - DX 0.01 - INTENSITIES - &PRINT - &PROGRAM_RUN_INFO ON - &END - &END - &MODE_SELECTIVE - &INVOLVED_ATOMS - INVOLVED_ATOMS 50 51 - &END - INITIAL_GUESS RESTART_VEC - RESTART_FILE_NAME N3dye_vib_restart_vec-MS_RESTART.bin - &END -&END - diff --git a/tests/Fist/regtest-5-vib/ethene-vib-mode-sel-int.inp b/tests/Fist/regtest-5-vib/ethene-vib-mode-sel-int.inp index 246e10dd7e..c2634bc5da 100644 --- a/tests/Fist/regtest-5-vib/ethene-vib-mode-sel-int.inp +++ b/tests/Fist/regtest-5-vib/ethene-vib-mode-sel-int.inp @@ -1,13 +1,39 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ethene-vib-mode-sel-int + RUN_TYPE NORMAL_MODES +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + +&VIBRATIONAL_ANALYSIS + DX 0.01 + INTENSITIES + NPROC_REP 4 + &MODE_SELECTIVE + FREQUENCY 3000 + ! ATOMS 2 3 + ! INITIAL_GUESS BFGS_HESS + &END MODE_SELECTIVE + &PRINT + &PROGRAM_RUN_INFO ON + &END PROGRAM_RUN_INFO + &END PRINT +&END VIBRATIONAL_ANALYSIS + &FORCE_EVAL METHOD FIST &MM - &PRINT - &DIPOLE - &END - &END &FORCEFIELD - parm_file_name ../sample_pot/charmm.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/charmm.pot &CHARGE ATOM CE2 CHARGE -0.42 @@ -19,46 +45,23 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 23 &END EWALD &END POISSON + &PRINT + &DIPOLE + &END DIPOLE + &END PRINT &END MM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/ethene.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/ethene.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ethene-vib-mode-sel-int - PRINT_LEVEL LOW - RUN_TYPE NORMAL_MODES -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 100 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION -&VIBRATIONAL_ANALYSIS - NPROC_REP 4 - DX 0.01 - INTENSITIES - &PRINT - &PROGRAM_RUN_INFO ON - &END - &END - &MODE_SELECTIVE - FREQUENCY 3000 -! ATOMS 2 3 -! INITIAL_GUESS BFGS_HESS - &END -&END diff --git a/tests/Fist/regtest-5-vib/wat_freq.inp b/tests/Fist/regtest-5-vib/wat_freq.inp index d6323d04f9..0045d8386b 100644 --- a/tests/Fist/regtest-5-vib/wat_freq.inp +++ b/tests/Fist/regtest-5-vib/wat_freq.inp @@ -1,9 +1,34 @@ +&GLOBAL + #RUN_TYPE GEO_OPT + FLUSH_SHOULD_FLUSH T + PROJECT wat_freq + RUN_TYPE NORMAL_MODES +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION + +&VIBRATIONAL_ANALYSIS + DX 0.001 + &PRINT + &ROTATIONAL_INFO + COORDINATES + &END ROTATIONAL_INFO + &END PRINT +&END VIBRATIONAL_ANALYSIS + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE 0.0 @@ -15,8 +40,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -27,43 +52,21 @@ ABC 8.0 8.0 8.0 &END CELL &COORD - OT 3.0024173006 3.0061145185 2.9033933250 WAT - HT 3.0015113773 2.2476529266 3.4871245887 WAT - HT 3.0017525562 3.7616371430 3.4909306730 WAT + OT 3.0024173006 3.0061145185 2.9033933250 WAT + HT 3.0015113773 2.2476529266 3.4871245887 WAT + HT 3.0017525562 3.7616371430 3.4909306730 WAT &END COORD &KIND OT ELEMENT O - &END + &END KIND &KIND HT ELEMENT H - &END + &END KIND &TOPOLOGY - CONNECTIVITY GENERATE - &GENERATE + CONNECTIVITY GENERATE + &GENERATE BONDPARM_FACTOR 1.2 - &END - &END + &END GENERATE + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT wat_freq - RUN_TYPE NORMAL_MODES - #RUN_TYPE GEO_OPT - FLUSH_SHOULD_FLUSH T -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 100 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD -&END MOTION -&VIBRATIONAL_ANALYSIS - DX 0.001 - &PRINT - &ROTATIONAL_INFO - COORDINATES - &END - &END -&END diff --git a/tests/Fist/regtest-5-vib/wat_freq_freeze.inp b/tests/Fist/regtest-5-vib/wat_freq_freeze.inp index d5d0c25662..9cf1b27233 100644 --- a/tests/Fist/regtest-5-vib/wat_freq_freeze.inp +++ b/tests/Fist/regtest-5-vib/wat_freq_freeze.inp @@ -1,9 +1,33 @@ +&GLOBAL + PROJECT wat_freq_freeze + RUN_TYPE NORMAL_MODES + #RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &CONSTRAINT + &FIXED_ATOMS + LIST 1 2 + &END FIXED_ATOMS + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 100 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION + +&VIBRATIONAL_ANALYSIS + DX 0.001 +&END VIBRATIONAL_ANALYSIS + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE 0.0 @@ -15,8 +39,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -27,42 +51,21 @@ ABC 8.0 8.0 8.0 &END CELL &COORD - OT 3.0024173006 3.0061145185 2.9033933250 WAT - HT 3.0015113773 2.2476529266 3.4871245887 WAT - HT 3.0017525562 3.7616371430 3.4909306730 WAT + OT 3.0024173006 3.0061145185 2.9033933250 WAT + HT 3.0015113773 2.2476529266 3.4871245887 WAT + HT 3.0017525562 3.7616371430 3.4909306730 WAT &END COORD &KIND OT ELEMENT O - &END + &END KIND &KIND HT ELEMENT H - &END + &END KIND &TOPOLOGY - CONNECTIVITY GENERATE - &GENERATE + CONNECTIVITY GENERATE + &GENERATE BONDPARM_FACTOR 1.2 - &END - &END + &END GENERATE + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT wat_freq_freeze - RUN_TYPE NORMAL_MODES - #RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &CONSTRAINT - &FIXED_ATOMS - LIST 1 2 - &END FIXED_ATOMS - &END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 100 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD -&END MOTION -&VIBRATIONAL_ANALYSIS - DX 0.001 -&END diff --git a/tests/Fist/regtest-5-vib/wat_freq_norot.inp b/tests/Fist/regtest-5-vib/wat_freq_norot.inp index a2e2024a1a..84597d0f88 100644 --- a/tests/Fist/regtest-5-vib/wat_freq_norot.inp +++ b/tests/Fist/regtest-5-vib/wat_freq_norot.inp @@ -1,9 +1,29 @@ +&GLOBAL + PROJECT wat_freq_norot + RUN_TYPE NORMAL_MODES + #RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION + +&VIBRATIONAL_ANALYSIS + DX 0.001 + FULLY_PERIODIC +&END VIBRATIONAL_ANALYSIS + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE 0.0 @@ -15,8 +35,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -27,38 +47,21 @@ ABC 8.0 8.0 8.0 &END CELL &COORD - OT 3.0024173006 3.0061145185 2.9033933250 WAT - HT 3.0015113773 2.2476529266 3.4871245887 WAT - HT 3.0017525562 3.7616371430 3.4909306730 WAT + OT 3.0024173006 3.0061145185 2.9033933250 WAT + HT 3.0015113773 2.2476529266 3.4871245887 WAT + HT 3.0017525562 3.7616371430 3.4909306730 WAT &END COORD &KIND OT ELEMENT O - &END + &END KIND &KIND HT ELEMENT H - &END + &END KIND &TOPOLOGY - CONNECTIVITY GENERATE - &GENERATE + CONNECTIVITY GENERATE + &GENERATE BONDPARM_FACTOR 1.2 - &END - &END + &END GENERATE + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT wat_freq_norot - RUN_TYPE NORMAL_MODES - #RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 100 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD -&END MOTION -&VIBRATIONAL_ANALYSIS - DX 0.001 - FULLY_PERIODIC -&END diff --git a/tests/Fist/regtest-5-vib/wat_md_vib_init.inp b/tests/Fist/regtest-5-vib/wat_md_vib_init.inp index 47f0bd223c..69da103f45 100644 --- a/tests/Fist/regtest-5-vib/wat_md_vib_init.inp +++ b/tests/Fist/regtest-5-vib/wat_md_vib_init.inp @@ -1,9 +1,28 @@ +&GLOBAL + PROJECT wat_md_vib_init + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + INITIALIZATION_METHOD VIBRATIONAL + STEPS 2 + TEMPERATURE 298 + TIMESTEP 2.5 + &INITIAL_VIBRATION + PHASE 0.1 + VIB_EIGS_FILE_NAME wat_freq-VIBRATIONS-1.eig + &END INITIAL_VIBRATION + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE 0.0 @@ -15,8 +34,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -27,38 +46,21 @@ ABC 8.0 8.0 8.0 &END CELL &COORD - OT 3.0024173006 3.0061145185 2.9033933250 WAT - HT 3.0015113773 2.2476529266 3.4871245887 WAT - HT 3.0017525562 3.7616371430 3.4909306730 WAT + OT 3.0024173006 3.0061145185 2.9033933250 WAT + HT 3.0015113773 2.2476529266 3.4871245887 WAT + HT 3.0017525562 3.7616371430 3.4909306730 WAT &END COORD &KIND OT ELEMENT O - &END + &END KIND &KIND HT ELEMENT H - &END + &END KIND &TOPOLOGY - CONNECTIVITY GENERATE - &GENERATE + CONNECTIVITY GENERATE + &GENERATE BONDPARM_FACTOR 1.2 - &END - &END + &END GENERATE + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT wat_md_vib_init - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 2.5 - TEMPERATURE 298 - INITIALIZATION_METHOD VIBRATIONAL - &INITIAL_VIBRATION - VIB_EIGS_FILE_NAME wat_freq-VIBRATIONS-1.eig - PHASE 0.1 - &END INITIAL_VIBRATION - &END MD -&END MOTION diff --git a/tests/Fist/regtest-5-vib/wat_mode_sel.inp b/tests/Fist/regtest-5-vib/wat_mode_sel.inp index 059670f80e..d989f2316c 100644 --- a/tests/Fist/regtest-5-vib/wat_mode_sel.inp +++ b/tests/Fist/regtest-5-vib/wat_mode_sel.inp @@ -1,9 +1,33 @@ +&GLOBAL + PROJECT wat_mode_sel + RUN_TYPE NORMAL_MODES + #RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION + +&VIBRATIONAL_ANALYSIS + DX 0.001 + &MODE_SELECTIVE + ATOMS 2 3 + FREQUENCY 3300 + INITIAL_GUESS ATOMIC + &END MODE_SELECTIVE +&END VIBRATIONAL_ANALYSIS + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE 0.0 @@ -15,8 +39,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -27,42 +51,21 @@ ABC 8.0 8.0 8.0 &END CELL &COORD - OT 3.0024173006 3.0061145185 2.9033933250 WAT - HT 3.0015113773 2.2476529266 3.4871245887 WAT - HT 3.0017525562 3.7616371430 3.4909306730 WAT + OT 3.0024173006 3.0061145185 2.9033933250 WAT + HT 3.0015113773 2.2476529266 3.4871245887 WAT + HT 3.0017525562 3.7616371430 3.4909306730 WAT &END COORD &KIND OT ELEMENT O - &END + &END KIND &KIND HT ELEMENT H - &END + &END KIND &TOPOLOGY - CONNECTIVITY GENERATE - &GENERATE + CONNECTIVITY GENERATE + &GENERATE BONDPARM_FACTOR 1.2 - &END - &END + &END GENERATE + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT wat_mode_sel - RUN_TYPE NORMAL_MODES - #RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 100 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD -&END MOTION -&VIBRATIONAL_ANALYSIS - DX 0.001 - &MODE_SELECTIVE - FREQUENCY 3300 - INITIAL_GUESS ATOMIC - ATOMS 2 3 - &END -&END diff --git a/tests/Fist/regtest-5-vib/wat_mode_sel_range.inp b/tests/Fist/regtest-5-vib/wat_mode_sel_range.inp index 946994064d..2606ef365d 100644 --- a/tests/Fist/regtest-5-vib/wat_mode_sel_range.inp +++ b/tests/Fist/regtest-5-vib/wat_mode_sel_range.inp @@ -1,9 +1,33 @@ +&GLOBAL + PROJECT wat_mode_sel_range + RUN_TYPE NORMAL_MODES + #RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION + +&VIBRATIONAL_ANALYSIS + DX 0.001 + &MODE_SELECTIVE + ATOMS 2 3 + INITIAL_GUESS ATOMIC + RANGE 1300 1700 + &END MODE_SELECTIVE +&END VIBRATIONAL_ANALYSIS + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE 0.0 @@ -15,8 +39,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -27,42 +51,21 @@ ABC 8.0 8.0 8.0 &END CELL &COORD - OT 3.0024173006 3.0061145185 2.9033933250 WAT - HT 3.0015113773 2.2476529266 3.4871245887 WAT - HT 3.0017525562 3.7616371430 3.4909306730 WAT + OT 3.0024173006 3.0061145185 2.9033933250 WAT + HT 3.0015113773 2.2476529266 3.4871245887 WAT + HT 3.0017525562 3.7616371430 3.4909306730 WAT &END COORD &KIND OT ELEMENT O - &END + &END KIND &KIND HT ELEMENT H - &END + &END KIND &TOPOLOGY - CONNECTIVITY GENERATE - &GENERATE + CONNECTIVITY GENERATE + &GENERATE BONDPARM_FACTOR 1.2 - &END - &END + &END GENERATE + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT wat_mode_sel_range - RUN_TYPE NORMAL_MODES - #RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 100 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD -&END MOTION -&VIBRATIONAL_ANALYSIS - DX 0.001 - &MODE_SELECTIVE - RANGE 1300 1700 - INITIAL_GUESS ATOMIC - ATOMS 2 3 - &END -&END diff --git a/tests/Fist/regtest-5/H2O-1-GENPOT-2.inp b/tests/Fist/regtest-5/H2O-1-GENPOT-2.inp index 1b92954402..2d0b36c3ae 100644 --- a/tests/Fist/regtest-5/H2O-1-GENPOT-2.inp +++ b/tests/Fist/regtest-5/H2O-1-GENPOT-2.inp @@ -1,3 +1,17 @@ +&GLOBAL + PROJECT H2O-1-GENPOT-2 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD Fist &MM @@ -22,35 +36,35 @@ &END CHARGE &NONBONDED &GENPOT - atoms O O + ATOMS O O FUNCTION 4.0*0.00024234375275817384*((5.953960130145687/x)^12-(5.953960130145687/x)**6) + RCUT [angstrom] 11.4 #PARAMETERS #VALUES VARIABLES x - RCUT [angstrom] 11.4 &END GENPOT &GENPOT - atoms O H + ATOMS O H FUNCTION 4.0*0.00013322508091892268*((3.354263887710221/x)^12-(3.354263887710221/x)**6) PARAMETERS + RCUT [angstrom] 11.4 VALUES VARIABLES x - RCUT [angstrom] 11.4 &END GENPOT &GENPOT - atoms H H + ATOMS H H FUNCTION 4.0*A*((S/x)^12-(S/x)**6) PARAMETERS A S - VALUES 0.00007327379450540748 0.7558904535685007 + RCUT [angstrom] 11.4 + VALUES 0.00007327379450540748 0.7558904535685007 VARIABLES x - RCUT [angstrom] 11.4 &END GENPOT &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 12 O_SPLINE 6 &END EWALD @@ -61,21 +75,9 @@ ABC 10.0 10.0 10.0 &END CELL &COORD - O -3.8785691310 5.2764260121 1.0006790295 H2O - H -3.0208695451 4.8843099287 1.1665969668 H2O - H -4.4253035786 4.5255560719 0.7690283147 H2O + O -3.8785691310 5.2764260121 1.0006790295 H2O + H -3.0208695451 4.8843099287 1.1665969668 H2O + H -4.4253035786 4.5255560719 0.7690283147 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-1-GENPOT-2 - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-5/H2O-1-GENPOT.inp b/tests/Fist/regtest-5/H2O-1-GENPOT.inp index 1c8c88c7b2..d1a85b7a1b 100644 --- a/tests/Fist/regtest-5/H2O-1-GENPOT.inp +++ b/tests/Fist/regtest-5/H2O-1-GENPOT.inp @@ -1,3 +1,17 @@ +&GLOBAL + PROJECT H2O-1-GENPOT + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD Fist &MM @@ -22,35 +36,35 @@ &END CHARGE &NONBONDED &GENPOT - atoms O O + ATOMS O O FUNCTION 4.0*A*((S/x)^12-(S/x)**6) PARAMETERS A S - VALUES 0.00024234375275817384 5.953960130145687 + RCUT [angstrom] 11.4 + VALUES 0.00024234375275817384 5.953960130145687 VARIABLES x - RCUT [angstrom] 11.4 &END GENPOT &GENPOT - atoms O H + ATOMS O H FUNCTION 4.0*A*((S/x)^12-(S/x)**6) PARAMETERS A S - VALUES 0.00013322508091892268 3.354263887710221 + RCUT [angstrom] 11.4 + VALUES 0.00013322508091892268 3.354263887710221 VARIABLES x - RCUT [angstrom] 11.4 &END GENPOT &GENPOT - atoms H H + ATOMS H H FUNCTION 4.0*A*((S/x)^12-(S/x)**6) PARAMETERS A S - VALUES 0.00007327379450540748 0.7558904535685007 + RCUT [angstrom] 11.4 + VALUES 0.00007327379450540748 0.7558904535685007 VARIABLES x - RCUT [angstrom] 11.4 &END GENPOT &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 12 O_SPLINE 6 &END EWALD @@ -61,21 +75,9 @@ ABC 10.0 10.0 10.0 &END CELL &COORD - O -3.8785691310 5.2764260121 1.0006790295 H2O - H -3.0208695451 4.8843099287 1.1665969668 H2O - H -4.4253035786 4.5255560719 0.7690283147 H2O + O -3.8785691310 5.2764260121 1.0006790295 H2O + H -3.0208695451 4.8843099287 1.1665969668 H2O + H -4.4253035786 4.5255560719 0.7690283147 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-1-GENPOT - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-5/H2OFe-5_75-2.inp b/tests/Fist/regtest-5/H2OFe-5_75-2.inp index 1afa865764..1a00064c10 100644 --- a/tests/Fist/regtest-5/H2OFe-5_75-2.inp +++ b/tests/Fist/regtest-5/H2OFe-5_75-2.inp @@ -1,796 +1,848 @@ +&GLOBAL + PROJECT H2OFe-5_75-2 + RUN_TYPE ENERGY_FORCE + WALLTIME 170000 +&END GLOBAL + +&MOTION + &CONSTRAINT + &FIXED_ATOMS + LIST 763 764 + &END FIXED_ATOMS + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 4 + TEMPERATURE 200.0 + TIMESTEP 0.5 + &PRINT + &ENERGY + &EACH + MD 100 + &END EACH + &END ENERGY + &END PRINT + &END MD + &PRINT + &FORCES OFF + &END FORCES + &RESTART + &EACH + MD 30000 + &END EACH + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY + &EACH + MD 100 + &END EACH + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 2 3 -&END - &FORCE_EVAL + FORCE_EVAL_ORDER 2 3 +&END MULTIPLE_FORCE_EVALS + +&FORCE_EVAL METHOD MIXED &MIXED - &LINEAR - LAMBDA 0.3 - &END - &END + &LINEAR + LAMBDA 0.3 + &END LINEAR + &END MIXED &SUBSYS + &CELL + ABC 19.7299995 19.7299995 19.7299995 + &END CELL + &COORD + O 0.5452667 -0.3260423 -0.1309573 + H 1.0216732 0.3503118 -0.6927247 + H 0.3297549 -1.1288455 -0.6868913 + O 3.3386919 -2.6194429 -0.6746731 + H 4.2550735 -2.9181702 -0.4082008 + H 3.2934303 -2.5299318 -1.6696303 + O 2.2071524 -1.6357466 1.8380059 + H 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0.7601234 3.7807238 7.3460369 - H 1.0053859 4.9028096 6.1852350 - O -0.1841894 2.1366735 10.9267702 - H 0.6093670 2.3597240 11.4929123 - H -0.0072237 1.2911261 10.4230509 - O -4.6945047 -0.0537037 4.2831526 - H -4.3794165 0.1935600 5.1994386 - H -5.6535182 0.2094709 4.1781149 - O -3.5061288 -0.9711588 11.9497442 - H -3.2866402 -1.9345045 12.1039867 - H -3.9480090 -0.5953859 12.7643223 - O 2.7793756 1.1336914 8.5599728 - H 3.3114128 0.6532306 9.2571774 - H 3.1046073 2.0762029 8.4831791 - O -4.0865636 1.3096608 6.7265511 - H -4.8221807 1.4309431 7.3930035 - H -3.2178853 1.1893522 7.2070971 - O -0.7759274 2.8643389 7.4058762 - H -1.0481224 1.9090906 7.2900691 - H -1.3633324 3.4485724 6.8458519 - O 3.9588163 3.9195695 7.9745941 - H 3.0232153 4.2386012 7.8233652 - H 4.1363449 3.8609974 8.9569654 - O -0.2833094 -2.5543928 8.1992188 - H -0.3416132 -3.3898771 8.7456322 - H -0.0631971 -2.7898705 7.2525921 - O 10.4102669 9.5389576 -0.1309573 - H 10.8866730 10.2153111 -0.6927247 - H 10.1947546 8.7361546 -0.6868913 - O 13.2036915 7.2455568 -0.6746731 - H 14.1200733 6.9468298 -0.4082008 - H 13.1584301 7.3350677 -1.6696303 - O 12.0721521 8.2292528 1.8380059 - H 12.2815771 7.9087691 0.9141922 - H 12.0140762 7.4462523 2.4573100 - O 11.8247738 12.7566204 2.6789658 - H 12.4236345 13.0046158 1.9174778 - H 12.1021805 11.8686085 3.0456822 - O 9.6808109 14.3973503 -0.2758712 - H 9.2520742 14.0023518 -1.0883744 - H 9.9084892 13.6677275 0.3689646 - O 8.2208652 9.9713545 -2.4611344 - H 8.5910625 9.2373753 -1.8917230 - H 8.6601248 9.9503202 -3.3592486 - O 11.6095486 9.8950558 -3.5273366 - H 11.8780298 8.9438820 -3.3750668 - H 12.0111160 10.4726381 -2.8166027 - O 12.6792173 6.0321817 3.5118492 - H 13.3787384 5.8798885 4.2100444 - H 11.8909912 5.4450130 3.6960592 - O 9.2079582 9.1610527 2.4343464 - H 8.2719278 9.5118198 2.4058805 - H 9.6033831 9.1914234 1.5163500 - O 9.5645943 6.0703869 2.2017982 - H 9.3570795 7.0468936 2.2598798 - H 9.5882120 5.7911372 1.2418698 - O 5.5241017 12.7777691 4.4972377 - H 6.4331656 12.6518497 4.1000624 - H 5.4150825 12.1662073 5.2808881 - O 14.5776234 5.5571766 1.4952512 - H 15.3528423 5.6298470 2.1227508 - H 13.7392359 5.8277206 1.9684451 - O 7.6997309 14.6161203 -4.6136398 - H 6.8189001 14.3701534 -4.2091174 - H 7.8760734 14.0342007 -5.4075379 - O 12.7691345 7.0950880 -3.3320818 - H 13.5477638 6.6186376 -3.7404099 - H 12.0434933 6.4369154 -3.1314447 - O 13.7848978 12.8438988 0.8106084 - H 14.2196217 11.9436188 0.8332528 - H 14.3757992 13.5109138 1.2643998 - O 4.5117450 5.1576982 -4.4187951 - H 4.3159986 4.8741031 -3.4800417 - H 4.6956153 4.3503237 -4.9794540 - O 9.3114519 10.3049374 -4.8924699 - H 10.1668568 10.2931786 -4.3746424 - H 9.3852644 9.6832561 -5.6722546 - O 10.4377747 14.3089342 4.1132898 - H 10.7110186 13.4441490 3.6919999 - H 10.0274038 14.9021454 3.4206879 - O 12.2092972 10.4599943 3.7191322 - H 12.0213270 9.7349043 3.0566273 - H 11.8360596 10.2022018 4.6103325 - O 9.6027269 6.9948044 -4.2777767 - H 9.1736412 6.0989609 -4.3933220 - H 9.8664074 7.3559747 -5.1722202 - O 4.2017593 10.1024332 0.7382495 - H 3.5012188 9.4722929 1.0731629 - H 5.1027184 9.7896605 1.0389931 - O 6.9407606 6.4652576 2.9602532 - H 7.8927670 6.1594419 2.9729347 - H 6.6557341 6.7064552 3.8879302 - O 7.8347015 12.4015942 3.5564666 - H 8.2893505 11.7033844 4.1094580 - H 8.0429525 12.2494116 2.5903025 - O 11.1863594 14.4261112 -2.7946639 - H 10.6251230 13.6457233 -2.5189631 - H 10.8703861 14.7678089 -3.6797647 - O 9.6808100 12.0016727 1.0617703 - H 10.4743671 12.2247238 1.6279130 - H 9.8577757 11.1561260 0.5580508 - O 5.1704950 9.8112965 -5.5818472 - H 5.4855833 10.0585594 -4.6655612 - H 4.2114816 10.0744705 -5.6868849 - O 6.3588710 8.8938408 2.0847447 - H 6.5783596 7.9304953 2.2389865 - H 5.9169908 9.2696142 2.8993227 - O 12.6443748 10.9986916 -1.3050275 - H 13.1764126 10.5182304 -0.6078227 - H 12.9696074 11.9412022 -1.3818203 - O 5.7784362 11.1746607 -3.1384490 - H 5.0428190 11.2959433 -2.4719965 - H 6.6471148 11.0543518 -2.6579030 - O 9.0890722 12.7293386 -2.4591238 - H 8.8168774 11.7740908 -2.5749307 - H 8.5016670 13.3135719 -3.0191481 - O 13.8238163 13.7845688 -1.8904058 - H 12.8882151 14.1036015 -2.0416343 - H 14.0013447 13.7259970 -0.9080343 - O 9.5816908 7.3106070 -1.6657813 - H 9.5233870 6.4751225 -1.1193681 - H 9.8018026 7.0751295 -2.6124077 - O 0.5452667 9.5389576 9.7340422 - H 1.0216732 10.2153111 9.1722755 - H 0.3297549 8.7361546 9.1781082 - O 3.3386919 7.2455568 9.1903267 - H 4.2550735 6.9468298 9.4567986 - H 3.2934303 7.3350677 8.1953697 - O 2.2071524 8.2292528 11.7030058 - H 2.4165771 7.9087691 10.7791920 - H 2.1490760 7.4462523 12.3223095 - O 1.9597735 12.7566204 12.5439653 - H 2.5586348 13.0046158 11.7824774 - H 2.2371807 11.8686085 12.9106817 - O -0.1841888 14.3973503 9.5891285 - H -0.6129253 14.0023518 8.7766256 - H 0.0434898 13.6677275 10.2339640 - O -1.6441346 9.9713545 7.4038653 - H -1.2739372 9.2373753 7.9732766 - H -1.2048746 9.9503202 6.5057511 - O 1.7445489 9.8950558 6.3376632 - H 2.0130303 8.9438820 6.4899330 - H 2.1461165 10.4726381 7.0483971 - O 2.8142173 6.0321817 13.3768492 - H 3.5137391 5.8798885 14.0750446 - H 2.0259912 5.4450130 13.5610590 - O -0.6570415 9.1610527 12.2993460 - H -1.5930719 9.5118198 12.2708797 - H -0.2616168 9.1914234 11.3813496 - O -0.3004059 6.0703869 12.0667982 - H -0.5079198 7.0468936 12.1248798 - H -0.2767875 5.7911372 11.1068697 - O -4.3408980 12.7777691 14.3622379 - H -3.4318342 12.6518497 13.9650621 - H -4.4499173 12.1662073 15.1458874 - O 4.7126236 5.5571766 11.3602505 - H 5.4878426 5.6298470 11.9877510 - H 3.8742359 5.8277206 11.8334446 - O -2.1652689 14.6161203 5.2513599 - H -3.0460997 14.3701534 5.6558824 - H -1.9889263 14.0342007 4.4574618 - O 2.9041348 7.0950880 6.5329180 - H 3.6827643 6.6186376 6.1245899 - H 2.1784940 6.4369154 6.7335548 - O 3.9198978 12.8438988 10.6756077 - H 4.3546219 11.9436188 10.6982527 - H 4.5107994 13.5109138 11.1293993 - O -5.3532548 5.1576982 5.4462047 - H -5.5490012 4.8741031 6.3849583 - H -5.1693845 4.3503237 4.8855457 - O -0.5535475 10.3049374 4.9725299 - H 0.3018571 10.2931786 5.4903574 - H -0.4797358 9.6832561 4.1927452 - O 0.5727751 14.3089342 13.9782896 - H 0.8460187 13.4441490 13.5569992 - H 0.1624043 14.9021454 13.2856874 - O 2.3442979 10.4599943 13.5841322 - H 2.1563275 9.7349043 12.9216270 - H 1.9710603 10.2022018 14.4753323 - O -0.2622731 6.9948044 5.5872231 - H -0.6913587 6.0989609 5.4716778 - H 0.0014073 7.3559747 4.6927795 - O -5.6632404 10.1024332 10.6032495 - H -6.3637810 9.4722929 10.9381628 - H -4.7622814 9.7896605 10.9039927 - O -2.9242394 6.4652576 12.8252525 - H -1.9722326 6.1594419 12.8379345 - H -3.2092657 6.7064552 13.7529297 - O -2.0302980 12.4015942 13.4214668 - H -1.5756495 11.7033844 13.9744577 - H -1.8220474 12.2494116 12.4553022 - O 1.3213593 14.4261112 7.0703359 - H 0.7601234 13.6457233 7.3460369 - H 1.0053859 14.7678089 6.1852350 - O -0.1841894 12.0016727 10.9267702 - H 0.6093670 12.2247238 11.4929123 - H -0.0072237 11.1561260 10.4230509 - O -4.6945047 9.8112965 4.2831526 - H -4.3794165 10.0585594 5.1994386 - H -5.6535182 10.0744705 4.1781149 - O -3.5061288 8.8938408 11.9497442 - H -3.2866402 7.9304953 12.1039867 - H -3.9480090 9.2696142 12.7643223 - O 2.7793756 10.9986916 8.5599728 - H 3.3114128 10.5182304 9.2571774 - H 3.1046073 11.9412022 8.4831791 - O -4.0865636 11.1746607 6.7265511 - H -4.8221807 11.2959433 7.3930035 - H -3.2178853 11.0543518 7.2070971 - O -0.7759274 12.7293386 7.4058762 - H -1.0481224 11.7740908 7.2900691 - H -1.3633324 13.3135719 6.8458519 - O 3.9588163 13.7845688 7.9745941 - H 3.0232153 14.1036015 7.8233652 - H 4.1363449 13.7259970 8.9569654 - O -0.2833094 7.3106070 8.1992188 - H -0.3416132 6.4751225 8.7456322 - H -0.0631971 7.0751295 7.2525921 - O 10.4102669 -0.3260423 9.7340422 - H 10.8866730 0.3503118 9.1722755 - H 10.1947546 -1.1288455 9.1781082 - O 13.2036915 -2.6194429 9.1903267 - H 14.1200733 -2.9181702 9.4567986 - H 13.1584301 -2.5299318 8.1953697 - O 12.0721521 -1.6357466 11.7030058 - H 12.2815771 -1.9562308 10.7791920 - H 12.0140762 -2.4187474 12.3223095 - O 11.8247738 2.8916209 12.5439653 - H 12.4236345 3.1396165 11.7824774 - H 12.1021805 2.0036089 12.9106817 - O 9.6808109 4.5323505 9.5891285 - H 9.2520742 4.1373515 8.7766256 - H 9.9084892 3.8027275 10.2339640 - O 8.2208652 0.1063547 7.4038653 - H 8.5910625 -0.6276242 7.9732766 - H 8.6601248 0.0853202 6.5057511 - O 11.6095486 0.0300564 6.3376632 - H 11.8780298 -0.9211178 6.4899330 - H 12.0111160 0.6076388 7.0483971 - O 12.6792173 -3.8328180 13.3768492 - H 13.3787384 -3.9851115 14.0750446 - H 11.8909912 -4.4199867 13.5610590 - O 9.2079582 -0.7039469 12.2993460 - H 8.2719278 -0.3531801 12.2708797 - H 9.6033831 -0.6735763 11.3813496 - O 9.5645943 -3.7946129 12.0667982 - H 9.3570795 -2.8181062 12.1248798 - H 9.5882120 -4.0738626 11.1068697 - O 5.5241017 2.9127693 14.3622379 - H 6.4331656 2.7868502 13.9650621 - H 5.4150825 2.3012078 15.1458874 - O 14.5776234 -4.3078232 11.3602505 - H 15.3528423 -4.2351527 11.9877510 - H 13.7392359 -4.0372791 11.8334446 - O 7.6997309 4.7511206 5.2513599 - H 6.8189001 4.5051541 5.6558824 - H 7.8760734 4.1692009 4.4574618 - O 12.7691345 -2.7699120 6.5329180 - H 13.5477638 -3.2463622 6.1245899 - H 12.0434933 -3.4280844 6.7335548 - O 13.7848978 2.9788985 10.6756077 - H 14.2196217 2.0786192 10.6982527 - H 14.3757992 3.6459136 11.1293993 - O 4.5117450 -4.7073016 5.4462047 - H 4.3159986 -4.9908967 6.3849583 - H 4.6956153 -5.5146761 4.8855457 - O 9.3114519 0.4399378 4.9725299 - H 10.1668568 0.4281786 5.4903574 - H 9.3852644 -0.1817439 4.1927452 - O 10.4377747 4.4439344 13.9782896 - H 10.7110186 3.5791492 13.5569992 - H 10.0274038 5.0371451 13.2856874 - O 12.2092972 0.5949942 13.5841322 - H 12.0213270 -0.1300955 12.9216270 - H 11.8360596 0.3372025 14.4753323 - O 9.6027269 -2.8701954 5.5872231 - H 9.1736412 -3.7660389 5.4716778 - H 9.8664074 -2.5090251 4.6927795 - O 4.2017593 0.2374333 10.6032495 - H 3.5012188 -0.3927068 10.9381628 - H 5.1027184 -0.0753395 10.9039927 - O 6.9407606 -3.3997424 12.8252525 - H 7.8927670 -3.7055576 12.8379345 - H 6.6557341 -3.1585443 13.7529297 - O 7.8347015 2.5365939 13.4214668 - H 8.2893505 1.8383847 13.9744577 - H 8.0429525 2.3844121 12.4553022 - O 11.1863594 4.5611110 7.0703359 - H 10.6251230 3.7807238 7.3460369 - H 10.8703861 4.9028096 6.1852350 - O 9.6808100 2.1366735 10.9267702 - H 10.4743671 2.3597240 11.4929123 - H 9.8577757 1.2911261 10.4230509 - O 5.1704950 -0.0537037 4.2831526 - H 5.4855833 0.1935600 5.1994386 - H 4.2114816 0.2094709 4.1781149 - O 6.3588710 -0.9711588 11.9497442 - H 6.5783596 -1.9345045 12.1039867 - H 5.9169908 -0.5953859 12.7643223 - O 12.6443748 1.1336914 8.5599728 - H 13.1764126 0.6532306 9.2571774 - H 12.9696074 2.0762029 8.4831791 - O 5.7784362 1.3096608 6.7265511 - H 5.0428190 1.4309431 7.3930035 - H 6.6471148 1.1893522 7.2070971 - O 9.0890722 2.8643389 7.4058762 - H 8.8168774 1.9090906 7.2900691 - H 8.5016670 3.4485724 6.8458519 - O 13.8238163 3.9195695 7.9745941 - H 12.8882151 4.2386012 7.8233652 - H 14.0013447 3.8609974 8.9569654 - O 9.5816908 -2.5543928 8.1992188 - H 9.5233870 -3.3898771 8.7456322 - H 9.8018026 -2.7898705 7.2525921 - O 10.4102669 9.5389576 9.7340422 - H 10.8866730 10.2153111 9.1722755 - H 10.1947546 8.7361546 9.1781082 - O 13.2036915 7.2455568 9.1903267 - H 14.1200733 6.9468298 9.4567986 - H 13.1584301 7.3350677 8.1953697 - O 12.0721521 8.2292528 11.7030058 - H 12.2815771 7.9087691 10.7791920 - H 12.0140762 7.4462523 12.3223095 - O 11.8247738 12.7566204 12.5439653 - H 12.4236345 13.0046158 11.7824774 - H 12.1021805 11.8686085 12.9106817 - O 9.6808109 14.3973503 9.5891285 - H 9.2520742 14.0023518 8.7766256 - H 9.9084892 13.6677275 10.2339640 - O 8.2208652 9.9713545 7.4038653 - H 8.5910625 9.2373753 7.9732766 - H 8.6601248 9.9503202 6.5057511 - O 11.6095486 9.8950558 6.3376632 - H 11.8780298 8.9438820 6.4899330 - H 12.0111160 10.4726381 7.0483971 - O 12.6792173 6.0321817 13.3768492 - H 13.3787384 5.8798885 14.0750446 - H 11.8909912 5.4450130 13.5610590 - O 9.2079582 9.1610527 12.2993460 - H 8.2719278 9.5118198 12.2708797 - H 9.6033831 9.1914234 11.3813496 - O 9.5645943 6.0703869 12.0667982 - H 9.3570795 7.0468936 12.1248798 - H 9.5882120 5.7911372 11.1068697 - O 5.5241017 12.7777691 14.3622379 - H 6.4331656 12.6518497 13.9650621 - H 5.4150825 12.1662073 15.1458874 - O 14.5776234 5.5571766 11.3602505 - H 15.3528423 5.6298470 11.9877510 - H 13.7392359 5.8277206 11.8334446 - O 7.6997309 14.6161203 5.2513599 - H 6.8189001 14.3701534 5.6558824 - H 7.8760734 14.0342007 4.4574618 - O 12.7691345 7.0950880 6.5329180 - H 13.5477638 6.6186376 6.1245899 - H 12.0434933 6.4369154 6.7335548 - O 13.7848978 12.8438988 10.6756077 - H 14.2196217 11.9436188 10.6982527 - H 14.3757992 13.5109138 11.1293993 - O 9.3114519 10.3049374 4.9725299 - H 10.1668568 10.2931786 5.4903574 - H 9.3852644 9.6832561 4.1927452 - O 10.4377747 14.3089342 13.9782896 - H 10.7110186 13.4441490 13.5569992 - H 10.0274038 14.9021454 13.2856874 - O 12.2092972 10.4599943 13.5841322 - H 12.0213270 9.7349043 12.9216270 - H 11.8360596 10.2022018 14.4753323 - O 9.6027269 6.9948044 5.5872231 - H 9.1736412 6.0989609 5.4716778 - H 9.8664074 7.3559747 4.6927795 - O 4.2017593 10.1024332 10.6032495 - H 3.5012188 9.4722929 10.9381628 - H 5.1027184 9.7896605 10.9039927 - O 6.9407606 6.4652576 12.8252525 - H 7.8927670 6.1594419 12.8379345 - H 6.6557341 6.7064552 13.7529297 - O 7.8347015 12.4015942 13.4214668 - H 8.2893505 11.7033844 13.9744577 - H 8.0429525 12.2494116 12.4553022 - O 11.1863594 14.4261112 7.0703359 - H 10.6251230 13.6457233 7.3460369 - H 10.8703861 14.7678089 6.1852350 - O 9.6808100 12.0016727 10.9267702 - H 10.4743671 12.2247238 11.4929123 - H 9.8577757 11.1561260 10.4230509 - O 5.1704950 9.8112965 4.2831526 - H 5.4855833 10.0585594 5.1994386 - H 4.2114816 10.0744705 4.1781149 - O 6.3588710 8.8938408 11.9497442 - H 6.5783596 7.9304953 12.1039867 - H 5.9169908 9.2696142 12.7643223 - O 12.6443748 10.9986916 8.5599728 - H 13.1764126 10.5182304 9.2571774 - H 12.9696074 11.9412022 8.4831791 - O 5.7784362 11.1746607 6.7265511 - H 5.0428190 11.2959433 7.3930035 - H 6.6471148 11.0543518 7.2070971 - O 9.0890722 12.7293386 7.4058762 - H 8.8168774 11.7740908 7.2900691 - H 8.5016670 13.3135719 6.8458519 - O 13.8238163 13.7845688 7.9745941 - H 12.8882151 14.1036015 7.8233652 - H 14.0013447 13.7259970 8.9569654 - F2 4.6117450 5.3576982 5.5462047 - F3 9.4316908 7.1106070 8.0992188 - &END COORD &END SUBSYS - &END FORCE_EVAL - &FORCE_EVAL +&END FORCE_EVAL + +&FORCE_EVAL METHOD FIST &MM &FORCEFIELD @@ -812,7 +864,7 @@ ATOM H CHARGE 0.4238 &END CHARGE - &CHARGE + &CHARGE ATOM F2 CHARGE 2.0000 &END CHARGE @@ -822,78 +874,79 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES - &LENNARD-JONES - atoms F3 O + &LENNARD-JONES + ATOMS F3 O EPSILON 35.651 + RCUT 11.4 SIGMA 2.6366 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms F3 F3 + ATOMS F3 F3 EPSILON 16.254 - SIGMA 2.2 RCUT 11.4 + SIGMA 2.2 &END LENNARD-JONES &LENNARD-JONES - atoms F2 F3 + ATOMS F2 F3 EPSILON 16.254 - SIGMA 2.2 RCUT 11.4 + SIGMA 2.2 &END LENNARD-JONES &LENNARD-JONES - atoms F3 H + ATOMS F3 H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &LENNARD-JONES - atoms F2 O + ATOMS F2 O EPSILON 35.651 + RCUT 11.4 SIGMA 2.6366 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms F2 F2 + ATOMS F2 F2 EPSILON 16.254 - SIGMA 2.2 RCUT 11.4 + SIGMA 2.2 &END LENNARD-JONES &LENNARD-JONES - atoms F2 H + ATOMS F2 H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD &END POISSON &END MM - &END FORCE_EVAL - &FORCE_EVAL +&END FORCE_EVAL + +&FORCE_EVAL METHOD FIST &MM &FORCEFIELD @@ -915,7 +968,7 @@ ATOM H CHARGE 0.4238 &END CHARGE - &CHARGE + &CHARGE ATOM F2 CHARGE 3.0000 &END CHARGE @@ -925,126 +978,78 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES - &LENNARD-JONES - atoms F3 O + &LENNARD-JONES + ATOMS F3 O EPSILON 35.651 + RCUT 11.4 SIGMA 2.6366 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms F3 F3 + ATOMS F3 F3 EPSILON 16.254 - SIGMA 2.2 RCUT 11.4 + SIGMA 2.2 &END LENNARD-JONES &LENNARD-JONES - atoms F2 F3 + ATOMS F2 F3 EPSILON 16.254 - SIGMA 2.2 RCUT 11.4 + SIGMA 2.2 &END LENNARD-JONES &LENNARD-JONES - atoms F3 H + ATOMS F3 H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &LENNARD-JONES - atoms F2 O + ATOMS F2 O EPSILON 35.651 + RCUT 11.4 SIGMA 2.6366 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms F2 F2 + ATOMS F2 F2 EPSILON 16.254 - SIGMA 2.2 RCUT 11.4 + SIGMA 2.2 &END LENNARD-JONES &LENNARD-JONES - atoms F2 H + ATOMS F2 H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD &END POISSON &END MM &PRINT - &FORCES - &END - &END - &END FORCE_EVAL - &GLOBAL - PROJECT H2OFe-5_75-2 - WALLTIME 170000 - RUN_TYPE ENERGY_FORCE - &END GLOBAL - &MOTION - &MD - ENSEMBLE NVE - STEPS 4 - TIMESTEP 0.5 - TEMPERATURE 200.0 - &PRINT - &ENERGY - &EACH - MD 100 - &END - &END - &END - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 100 - &END - &END - &VELOCITIES OFF - &END - &FORCES OFF - &END - &RESTART_HISTORY OFF - &END - &RESTART - &EACH - MD 30000 - &END - &END - &END - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &FIXED_ATOMS - LIST 763 764 - &END - &END CONSTRAINT - &END MOTION + &FORCES + &END FORCES + &END PRINT +&END FORCE_EVAL diff --git a/tests/Fist/regtest-5/H2OFe-5_75.inp b/tests/Fist/regtest-5/H2OFe-5_75.inp index efd5df41c5..be0f76b41c 100644 --- a/tests/Fist/regtest-5/H2OFe-5_75.inp +++ b/tests/Fist/regtest-5/H2OFe-5_75.inp @@ -1,796 +1,848 @@ +&GLOBAL + PROJECT H2OFe-5_75 + RUN_TYPE MD + WALLTIME 170000 +&END GLOBAL + +&MOTION + &CONSTRAINT + &FIXED_ATOMS + LIST 763 764 + &END FIXED_ATOMS + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 4 + TEMPERATURE 200.0 + TIMESTEP 0.5 + &PRINT + &ENERGY + &EACH + MD 100 + &END EACH + &END ENERGY + &END PRINT + &END MD + &PRINT + &FORCES OFF + &END FORCES + &RESTART + &EACH + MD 30000 + &END EACH + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY + &EACH + MD 100 + &END EACH + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 2 3 -&END - &FORCE_EVAL + FORCE_EVAL_ORDER 2 3 +&END MULTIPLE_FORCE_EVALS + +&FORCE_EVAL METHOD MIXED &MIXED &LINEAR LAMBDA 0.3 - &END - &END + &END LINEAR + &END MIXED &SUBSYS + &CELL + ABC 19.7299995 19.7299995 19.7299995 + &END CELL + &COORD + O 0.5452667 -0.3260423 -0.1309573 + H 1.0216732 0.3503118 -0.6927247 + H 0.3297549 -1.1288455 -0.6868913 + O 3.3386919 -2.6194429 -0.6746731 + H 4.2550735 -2.9181702 -0.4082008 + H 3.2934303 -2.5299318 -1.6696303 + O 2.2071524 -1.6357466 1.8380059 + H 2.4165771 -1.9562308 0.9141922 + H 2.1490760 -2.4187474 2.4573100 + O 1.9597735 2.8916209 2.6789658 + H 2.5586348 3.1396165 1.9174778 + H 2.2371807 2.0036089 3.0456822 + O -0.1841888 4.5323505 -0.2758712 + H -0.6129253 4.1373515 -1.0883744 + H 0.0434898 3.8027275 0.3689646 + O -1.6441346 0.1063547 -2.4611344 + H -1.2739372 -0.6276242 -1.8917230 + H -1.2048746 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-2.0416343 - H 4.1363449 13.7259970 -0.9080343 - O -0.2833094 7.3106070 -1.6657813 - H -0.3416132 6.4751225 -1.1193681 - H -0.0631971 7.0751295 -2.6124077 - O 0.5452667 -0.3260423 9.7340422 - H 1.0216732 0.3503118 9.1722755 - H 0.3297549 -1.1288455 9.1781082 - O 3.3386919 -2.6194429 9.1903267 - H 4.2550735 -2.9181702 9.4567986 - H 3.2934303 -2.5299318 8.1953697 - O 2.2071524 -1.6357466 11.7030058 - H 2.4165771 -1.9562308 10.7791920 - H 2.1490760 -2.4187474 12.3223095 - O 1.9597735 2.8916209 12.5439653 - H 2.5586348 3.1396165 11.7824774 - H 2.2371807 2.0036089 12.9106817 - O -0.1841888 4.5323505 9.5891285 - H -0.6129253 4.1373515 8.7766256 - H 0.0434898 3.8027275 10.2339640 - O -1.6441346 0.1063547 7.4038653 - H -1.2739372 -0.6276242 7.9732766 - H -1.2048746 0.0853202 6.5057511 - O 1.7445489 0.0300564 6.3376632 - H 2.0130303 -0.9211178 6.4899330 - H 2.1461165 0.6076388 7.0483971 - O 2.8142173 -3.8328180 13.3768492 - H 3.5137391 -3.9851115 14.0750446 - H 2.0259912 -4.4199867 13.5610590 - O -0.6570415 -0.7039469 12.2993460 - H -1.5930719 -0.3531801 12.2708797 - H -0.2616168 -0.6735763 11.3813496 - O -0.3004059 -3.7946129 12.0667982 - H -0.5079198 -2.8181062 12.1248798 - H -0.2767875 -4.0738626 11.1068697 - O -4.3408980 2.9127693 14.3622379 - H -3.4318342 2.7868502 13.9650621 - H -4.4499173 2.3012078 15.1458874 - O 4.7126236 -4.3078232 11.3602505 - H 5.4878426 -4.2351527 11.9877510 - H 3.8742359 -4.0372791 11.8334446 - O -2.1652689 4.7511206 5.2513599 - H -3.0460997 4.5051541 5.6558824 - H -1.9889263 4.1692009 4.4574618 - O 2.9041348 -2.7699120 6.5329180 - H 3.6827643 -3.2463622 6.1245899 - H 2.1784940 -3.4280844 6.7335548 - O 3.9198978 2.9788985 10.6756077 - H 4.3546219 2.0786192 10.6982527 - H 4.5107994 3.6459136 11.1293993 - O -5.3532548 -4.7073016 5.4462047 - H -5.5490012 -4.9908967 6.3849583 - H -5.1693845 -5.5146761 4.8855457 - O -0.5535475 0.4399378 4.9725299 - H 0.3018571 0.4281786 5.4903574 - H -0.4797358 -0.1817439 4.1927452 - O 0.5727751 4.4439344 13.9782896 - H 0.8460187 3.5791492 13.5569992 - H 0.1624043 5.0371451 13.2856874 - O 2.3442979 0.5949942 13.5841322 - H 2.1563275 -0.1300955 12.9216270 - H 1.9710603 0.3372025 14.4753323 - O -0.2622731 -2.8701954 5.5872231 - H -0.6913587 -3.7660389 5.4716778 - H 0.0014073 -2.5090251 4.6927795 - O -5.6632404 0.2374333 10.6032495 - H -6.3637810 -0.3927068 10.9381628 - H -4.7622814 -0.0753395 10.9039927 - O -2.9242394 -3.3997424 12.8252525 - H -1.9722326 -3.7055576 12.8379345 - H -3.2092657 -3.1585443 13.7529297 - O -2.0302980 2.5365939 13.4214668 - H -1.5756495 1.8383847 13.9744577 - H -1.8220474 2.3844121 12.4553022 - O 1.3213593 4.5611110 7.0703359 - H 0.7601234 3.7807238 7.3460369 - H 1.0053859 4.9028096 6.1852350 - O -0.1841894 2.1366735 10.9267702 - H 0.6093670 2.3597240 11.4929123 - H -0.0072237 1.2911261 10.4230509 - O -4.6945047 -0.0537037 4.2831526 - H -4.3794165 0.1935600 5.1994386 - H -5.6535182 0.2094709 4.1781149 - O -3.5061288 -0.9711588 11.9497442 - H -3.2866402 -1.9345045 12.1039867 - H -3.9480090 -0.5953859 12.7643223 - O 2.7793756 1.1336914 8.5599728 - H 3.3114128 0.6532306 9.2571774 - H 3.1046073 2.0762029 8.4831791 - O -4.0865636 1.3096608 6.7265511 - H -4.8221807 1.4309431 7.3930035 - H -3.2178853 1.1893522 7.2070971 - O -0.7759274 2.8643389 7.4058762 - H -1.0481224 1.9090906 7.2900691 - H -1.3633324 3.4485724 6.8458519 - O 3.9588163 3.9195695 7.9745941 - H 3.0232153 4.2386012 7.8233652 - H 4.1363449 3.8609974 8.9569654 - O -0.2833094 -2.5543928 8.1992188 - H -0.3416132 -3.3898771 8.7456322 - H -0.0631971 -2.7898705 7.2525921 - O 10.4102669 9.5389576 -0.1309573 - H 10.8866730 10.2153111 -0.6927247 - H 10.1947546 8.7361546 -0.6868913 - O 13.2036915 7.2455568 -0.6746731 - H 14.1200733 6.9468298 -0.4082008 - H 13.1584301 7.3350677 -1.6696303 - O 12.0721521 8.2292528 1.8380059 - H 12.2815771 7.9087691 0.9141922 - H 12.0140762 7.4462523 2.4573100 - O 11.8247738 12.7566204 2.6789658 - H 12.4236345 13.0046158 1.9174778 - H 12.1021805 11.8686085 3.0456822 - O 9.6808109 14.3973503 -0.2758712 - H 9.2520742 14.0023518 -1.0883744 - H 9.9084892 13.6677275 0.3689646 - O 8.2208652 9.9713545 -2.4611344 - H 8.5910625 9.2373753 -1.8917230 - H 8.6601248 9.9503202 -3.3592486 - O 11.6095486 9.8950558 -3.5273366 - H 11.8780298 8.9438820 -3.3750668 - H 12.0111160 10.4726381 -2.8166027 - O 12.6792173 6.0321817 3.5118492 - H 13.3787384 5.8798885 4.2100444 - H 11.8909912 5.4450130 3.6960592 - O 9.2079582 9.1610527 2.4343464 - H 8.2719278 9.5118198 2.4058805 - H 9.6033831 9.1914234 1.5163500 - O 9.5645943 6.0703869 2.2017982 - H 9.3570795 7.0468936 2.2598798 - H 9.5882120 5.7911372 1.2418698 - O 5.5241017 12.7777691 4.4972377 - H 6.4331656 12.6518497 4.1000624 - H 5.4150825 12.1662073 5.2808881 - O 14.5776234 5.5571766 1.4952512 - H 15.3528423 5.6298470 2.1227508 - H 13.7392359 5.8277206 1.9684451 - O 7.6997309 14.6161203 -4.6136398 - H 6.8189001 14.3701534 -4.2091174 - H 7.8760734 14.0342007 -5.4075379 - O 12.7691345 7.0950880 -3.3320818 - H 13.5477638 6.6186376 -3.7404099 - H 12.0434933 6.4369154 -3.1314447 - O 13.7848978 12.8438988 0.8106084 - H 14.2196217 11.9436188 0.8332528 - H 14.3757992 13.5109138 1.2643998 - O 4.5117450 5.1576982 -4.4187951 - H 4.3159986 4.8741031 -3.4800417 - H 4.6956153 4.3503237 -4.9794540 - O 9.3114519 10.3049374 -4.8924699 - H 10.1668568 10.2931786 -4.3746424 - H 9.3852644 9.6832561 -5.6722546 - O 10.4377747 14.3089342 4.1132898 - H 10.7110186 13.4441490 3.6919999 - H 10.0274038 14.9021454 3.4206879 - O 12.2092972 10.4599943 3.7191322 - H 12.0213270 9.7349043 3.0566273 - H 11.8360596 10.2022018 4.6103325 - O 9.6027269 6.9948044 -4.2777767 - H 9.1736412 6.0989609 -4.3933220 - H 9.8664074 7.3559747 -5.1722202 - O 4.2017593 10.1024332 0.7382495 - H 3.5012188 9.4722929 1.0731629 - H 5.1027184 9.7896605 1.0389931 - O 6.9407606 6.4652576 2.9602532 - H 7.8927670 6.1594419 2.9729347 - H 6.6557341 6.7064552 3.8879302 - O 7.8347015 12.4015942 3.5564666 - H 8.2893505 11.7033844 4.1094580 - H 8.0429525 12.2494116 2.5903025 - O 11.1863594 14.4261112 -2.7946639 - H 10.6251230 13.6457233 -2.5189631 - H 10.8703861 14.7678089 -3.6797647 - O 9.6808100 12.0016727 1.0617703 - H 10.4743671 12.2247238 1.6279130 - H 9.8577757 11.1561260 0.5580508 - O 5.1704950 9.8112965 -5.5818472 - H 5.4855833 10.0585594 -4.6655612 - H 4.2114816 10.0744705 -5.6868849 - O 6.3588710 8.8938408 2.0847447 - H 6.5783596 7.9304953 2.2389865 - H 5.9169908 9.2696142 2.8993227 - O 12.6443748 10.9986916 -1.3050275 - H 13.1764126 10.5182304 -0.6078227 - H 12.9696074 11.9412022 -1.3818203 - O 5.7784362 11.1746607 -3.1384490 - H 5.0428190 11.2959433 -2.4719965 - H 6.6471148 11.0543518 -2.6579030 - O 9.0890722 12.7293386 -2.4591238 - H 8.8168774 11.7740908 -2.5749307 - H 8.5016670 13.3135719 -3.0191481 - O 13.8238163 13.7845688 -1.8904058 - H 12.8882151 14.1036015 -2.0416343 - H 14.0013447 13.7259970 -0.9080343 - O 9.5816908 7.3106070 -1.6657813 - H 9.5233870 6.4751225 -1.1193681 - H 9.8018026 7.0751295 -2.6124077 - O 0.5452667 9.5389576 9.7340422 - H 1.0216732 10.2153111 9.1722755 - H 0.3297549 8.7361546 9.1781082 - O 3.3386919 7.2455568 9.1903267 - H 4.2550735 6.9468298 9.4567986 - H 3.2934303 7.3350677 8.1953697 - O 2.2071524 8.2292528 11.7030058 - H 2.4165771 7.9087691 10.7791920 - H 2.1490760 7.4462523 12.3223095 - O 1.9597735 12.7566204 12.5439653 - H 2.5586348 13.0046158 11.7824774 - H 2.2371807 11.8686085 12.9106817 - O -0.1841888 14.3973503 9.5891285 - H -0.6129253 14.0023518 8.7766256 - H 0.0434898 13.6677275 10.2339640 - O -1.6441346 9.9713545 7.4038653 - H -1.2739372 9.2373753 7.9732766 - H -1.2048746 9.9503202 6.5057511 - O 1.7445489 9.8950558 6.3376632 - H 2.0130303 8.9438820 6.4899330 - H 2.1461165 10.4726381 7.0483971 - O 2.8142173 6.0321817 13.3768492 - H 3.5137391 5.8798885 14.0750446 - H 2.0259912 5.4450130 13.5610590 - O -0.6570415 9.1610527 12.2993460 - H -1.5930719 9.5118198 12.2708797 - H -0.2616168 9.1914234 11.3813496 - O -0.3004059 6.0703869 12.0667982 - H -0.5079198 7.0468936 12.1248798 - H -0.2767875 5.7911372 11.1068697 - O -4.3408980 12.7777691 14.3622379 - H -3.4318342 12.6518497 13.9650621 - H -4.4499173 12.1662073 15.1458874 - O 4.7126236 5.5571766 11.3602505 - H 5.4878426 5.6298470 11.9877510 - H 3.8742359 5.8277206 11.8334446 - O -2.1652689 14.6161203 5.2513599 - H -3.0460997 14.3701534 5.6558824 - H -1.9889263 14.0342007 4.4574618 - O 2.9041348 7.0950880 6.5329180 - H 3.6827643 6.6186376 6.1245899 - H 2.1784940 6.4369154 6.7335548 - O 3.9198978 12.8438988 10.6756077 - H 4.3546219 11.9436188 10.6982527 - H 4.5107994 13.5109138 11.1293993 - O -5.3532548 5.1576982 5.4462047 - H -5.5490012 4.8741031 6.3849583 - H -5.1693845 4.3503237 4.8855457 - O -0.5535475 10.3049374 4.9725299 - H 0.3018571 10.2931786 5.4903574 - H -0.4797358 9.6832561 4.1927452 - O 0.5727751 14.3089342 13.9782896 - H 0.8460187 13.4441490 13.5569992 - H 0.1624043 14.9021454 13.2856874 - O 2.3442979 10.4599943 13.5841322 - H 2.1563275 9.7349043 12.9216270 - H 1.9710603 10.2022018 14.4753323 - O -0.2622731 6.9948044 5.5872231 - H -0.6913587 6.0989609 5.4716778 - H 0.0014073 7.3559747 4.6927795 - O -5.6632404 10.1024332 10.6032495 - H -6.3637810 9.4722929 10.9381628 - H -4.7622814 9.7896605 10.9039927 - O -2.9242394 6.4652576 12.8252525 - H -1.9722326 6.1594419 12.8379345 - H -3.2092657 6.7064552 13.7529297 - O -2.0302980 12.4015942 13.4214668 - H -1.5756495 11.7033844 13.9744577 - H -1.8220474 12.2494116 12.4553022 - O 1.3213593 14.4261112 7.0703359 - H 0.7601234 13.6457233 7.3460369 - H 1.0053859 14.7678089 6.1852350 - O -0.1841894 12.0016727 10.9267702 - H 0.6093670 12.2247238 11.4929123 - H -0.0072237 11.1561260 10.4230509 - O -4.6945047 9.8112965 4.2831526 - H -4.3794165 10.0585594 5.1994386 - H -5.6535182 10.0744705 4.1781149 - O -3.5061288 8.8938408 11.9497442 - H -3.2866402 7.9304953 12.1039867 - H -3.9480090 9.2696142 12.7643223 - O 2.7793756 10.9986916 8.5599728 - H 3.3114128 10.5182304 9.2571774 - H 3.1046073 11.9412022 8.4831791 - O -4.0865636 11.1746607 6.7265511 - H -4.8221807 11.2959433 7.3930035 - H -3.2178853 11.0543518 7.2070971 - O -0.7759274 12.7293386 7.4058762 - H -1.0481224 11.7740908 7.2900691 - H -1.3633324 13.3135719 6.8458519 - O 3.9588163 13.7845688 7.9745941 - H 3.0232153 14.1036015 7.8233652 - H 4.1363449 13.7259970 8.9569654 - O -0.2833094 7.3106070 8.1992188 - H -0.3416132 6.4751225 8.7456322 - H -0.0631971 7.0751295 7.2525921 - O 10.4102669 -0.3260423 9.7340422 - H 10.8866730 0.3503118 9.1722755 - H 10.1947546 -1.1288455 9.1781082 - O 13.2036915 -2.6194429 9.1903267 - H 14.1200733 -2.9181702 9.4567986 - H 13.1584301 -2.5299318 8.1953697 - O 12.0721521 -1.6357466 11.7030058 - H 12.2815771 -1.9562308 10.7791920 - H 12.0140762 -2.4187474 12.3223095 - O 11.8247738 2.8916209 12.5439653 - H 12.4236345 3.1396165 11.7824774 - H 12.1021805 2.0036089 12.9106817 - O 9.6808109 4.5323505 9.5891285 - H 9.2520742 4.1373515 8.7766256 - H 9.9084892 3.8027275 10.2339640 - O 8.2208652 0.1063547 7.4038653 - H 8.5910625 -0.6276242 7.9732766 - H 8.6601248 0.0853202 6.5057511 - O 11.6095486 0.0300564 6.3376632 - H 11.8780298 -0.9211178 6.4899330 - H 12.0111160 0.6076388 7.0483971 - O 12.6792173 -3.8328180 13.3768492 - H 13.3787384 -3.9851115 14.0750446 - H 11.8909912 -4.4199867 13.5610590 - O 9.2079582 -0.7039469 12.2993460 - H 8.2719278 -0.3531801 12.2708797 - H 9.6033831 -0.6735763 11.3813496 - O 9.5645943 -3.7946129 12.0667982 - H 9.3570795 -2.8181062 12.1248798 - H 9.5882120 -4.0738626 11.1068697 - O 5.5241017 2.9127693 14.3622379 - H 6.4331656 2.7868502 13.9650621 - H 5.4150825 2.3012078 15.1458874 - O 14.5776234 -4.3078232 11.3602505 - H 15.3528423 -4.2351527 11.9877510 - H 13.7392359 -4.0372791 11.8334446 - O 7.6997309 4.7511206 5.2513599 - H 6.8189001 4.5051541 5.6558824 - H 7.8760734 4.1692009 4.4574618 - O 12.7691345 -2.7699120 6.5329180 - H 13.5477638 -3.2463622 6.1245899 - H 12.0434933 -3.4280844 6.7335548 - O 13.7848978 2.9788985 10.6756077 - H 14.2196217 2.0786192 10.6982527 - H 14.3757992 3.6459136 11.1293993 - O 4.5117450 -4.7073016 5.4462047 - H 4.3159986 -4.9908967 6.3849583 - H 4.6956153 -5.5146761 4.8855457 - O 9.3114519 0.4399378 4.9725299 - H 10.1668568 0.4281786 5.4903574 - H 9.3852644 -0.1817439 4.1927452 - O 10.4377747 4.4439344 13.9782896 - H 10.7110186 3.5791492 13.5569992 - H 10.0274038 5.0371451 13.2856874 - O 12.2092972 0.5949942 13.5841322 - H 12.0213270 -0.1300955 12.9216270 - H 11.8360596 0.3372025 14.4753323 - O 9.6027269 -2.8701954 5.5872231 - H 9.1736412 -3.7660389 5.4716778 - H 9.8664074 -2.5090251 4.6927795 - O 4.2017593 0.2374333 10.6032495 - H 3.5012188 -0.3927068 10.9381628 - H 5.1027184 -0.0753395 10.9039927 - O 6.9407606 -3.3997424 12.8252525 - H 7.8927670 -3.7055576 12.8379345 - H 6.6557341 -3.1585443 13.7529297 - O 7.8347015 2.5365939 13.4214668 - H 8.2893505 1.8383847 13.9744577 - H 8.0429525 2.3844121 12.4553022 - O 11.1863594 4.5611110 7.0703359 - H 10.6251230 3.7807238 7.3460369 - H 10.8703861 4.9028096 6.1852350 - O 9.6808100 2.1366735 10.9267702 - H 10.4743671 2.3597240 11.4929123 - H 9.8577757 1.2911261 10.4230509 - O 5.1704950 -0.0537037 4.2831526 - H 5.4855833 0.1935600 5.1994386 - H 4.2114816 0.2094709 4.1781149 - O 6.3588710 -0.9711588 11.9497442 - H 6.5783596 -1.9345045 12.1039867 - H 5.9169908 -0.5953859 12.7643223 - O 12.6443748 1.1336914 8.5599728 - H 13.1764126 0.6532306 9.2571774 - H 12.9696074 2.0762029 8.4831791 - O 5.7784362 1.3096608 6.7265511 - H 5.0428190 1.4309431 7.3930035 - H 6.6471148 1.1893522 7.2070971 - O 9.0890722 2.8643389 7.4058762 - H 8.8168774 1.9090906 7.2900691 - H 8.5016670 3.4485724 6.8458519 - O 13.8238163 3.9195695 7.9745941 - H 12.8882151 4.2386012 7.8233652 - H 14.0013447 3.8609974 8.9569654 - O 9.5816908 -2.5543928 8.1992188 - H 9.5233870 -3.3898771 8.7456322 - H 9.8018026 -2.7898705 7.2525921 - O 10.4102669 9.5389576 9.7340422 - H 10.8866730 10.2153111 9.1722755 - H 10.1947546 8.7361546 9.1781082 - O 13.2036915 7.2455568 9.1903267 - H 14.1200733 6.9468298 9.4567986 - H 13.1584301 7.3350677 8.1953697 - O 12.0721521 8.2292528 11.7030058 - H 12.2815771 7.9087691 10.7791920 - H 12.0140762 7.4462523 12.3223095 - O 11.8247738 12.7566204 12.5439653 - H 12.4236345 13.0046158 11.7824774 - H 12.1021805 11.8686085 12.9106817 - O 9.6808109 14.3973503 9.5891285 - H 9.2520742 14.0023518 8.7766256 - H 9.9084892 13.6677275 10.2339640 - O 8.2208652 9.9713545 7.4038653 - H 8.5910625 9.2373753 7.9732766 - H 8.6601248 9.9503202 6.5057511 - O 11.6095486 9.8950558 6.3376632 - H 11.8780298 8.9438820 6.4899330 - H 12.0111160 10.4726381 7.0483971 - O 12.6792173 6.0321817 13.3768492 - H 13.3787384 5.8798885 14.0750446 - H 11.8909912 5.4450130 13.5610590 - O 9.2079582 9.1610527 12.2993460 - H 8.2719278 9.5118198 12.2708797 - H 9.6033831 9.1914234 11.3813496 - O 9.5645943 6.0703869 12.0667982 - H 9.3570795 7.0468936 12.1248798 - H 9.5882120 5.7911372 11.1068697 - O 5.5241017 12.7777691 14.3622379 - H 6.4331656 12.6518497 13.9650621 - H 5.4150825 12.1662073 15.1458874 - O 14.5776234 5.5571766 11.3602505 - H 15.3528423 5.6298470 11.9877510 - H 13.7392359 5.8277206 11.8334446 - O 7.6997309 14.6161203 5.2513599 - H 6.8189001 14.3701534 5.6558824 - H 7.8760734 14.0342007 4.4574618 - O 12.7691345 7.0950880 6.5329180 - H 13.5477638 6.6186376 6.1245899 - H 12.0434933 6.4369154 6.7335548 - O 13.7848978 12.8438988 10.6756077 - H 14.2196217 11.9436188 10.6982527 - H 14.3757992 13.5109138 11.1293993 - O 9.3114519 10.3049374 4.9725299 - H 10.1668568 10.2931786 5.4903574 - H 9.3852644 9.6832561 4.1927452 - O 10.4377747 14.3089342 13.9782896 - H 10.7110186 13.4441490 13.5569992 - H 10.0274038 14.9021454 13.2856874 - O 12.2092972 10.4599943 13.5841322 - H 12.0213270 9.7349043 12.9216270 - H 11.8360596 10.2022018 14.4753323 - O 9.6027269 6.9948044 5.5872231 - H 9.1736412 6.0989609 5.4716778 - H 9.8664074 7.3559747 4.6927795 - O 4.2017593 10.1024332 10.6032495 - H 3.5012188 9.4722929 10.9381628 - H 5.1027184 9.7896605 10.9039927 - O 6.9407606 6.4652576 12.8252525 - H 7.8927670 6.1594419 12.8379345 - H 6.6557341 6.7064552 13.7529297 - O 7.8347015 12.4015942 13.4214668 - H 8.2893505 11.7033844 13.9744577 - H 8.0429525 12.2494116 12.4553022 - O 11.1863594 14.4261112 7.0703359 - H 10.6251230 13.6457233 7.3460369 - H 10.8703861 14.7678089 6.1852350 - O 9.6808100 12.0016727 10.9267702 - H 10.4743671 12.2247238 11.4929123 - H 9.8577757 11.1561260 10.4230509 - O 5.1704950 9.8112965 4.2831526 - H 5.4855833 10.0585594 5.1994386 - H 4.2114816 10.0744705 4.1781149 - O 6.3588710 8.8938408 11.9497442 - H 6.5783596 7.9304953 12.1039867 - H 5.9169908 9.2696142 12.7643223 - O 12.6443748 10.9986916 8.5599728 - H 13.1764126 10.5182304 9.2571774 - H 12.9696074 11.9412022 8.4831791 - O 5.7784362 11.1746607 6.7265511 - H 5.0428190 11.2959433 7.3930035 - H 6.6471148 11.0543518 7.2070971 - O 9.0890722 12.7293386 7.4058762 - H 8.8168774 11.7740908 7.2900691 - H 8.5016670 13.3135719 6.8458519 - O 13.8238163 13.7845688 7.9745941 - H 12.8882151 14.1036015 7.8233652 - H 14.0013447 13.7259970 8.9569654 - F2 4.6117450 5.3576982 5.5462047 - F3 9.4316908 7.1106070 8.0992188 - &END COORD &END SUBSYS - &END FORCE_EVAL - &FORCE_EVAL +&END FORCE_EVAL + +&FORCE_EVAL METHOD FIST &MM &FORCEFIELD @@ -812,7 +864,7 @@ ATOM H CHARGE 0.4238 &END CHARGE - &CHARGE + &CHARGE ATOM F2 CHARGE 2.0000 &END CHARGE @@ -822,78 +874,79 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES - &LENNARD-JONES - atoms F3 O + &LENNARD-JONES + ATOMS F3 O EPSILON 35.651 + RCUT 11.4 SIGMA 2.6366 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms F3 F3 + ATOMS F3 F3 EPSILON 16.254 - SIGMA 2.2 RCUT 11.4 + SIGMA 2.2 &END LENNARD-JONES &LENNARD-JONES - atoms F2 F3 + ATOMS F2 F3 EPSILON 16.254 - SIGMA 2.2 RCUT 11.4 + SIGMA 2.2 &END LENNARD-JONES &LENNARD-JONES - atoms F3 H + ATOMS F3 H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &LENNARD-JONES - atoms F2 O + ATOMS F2 O EPSILON 35.651 + RCUT 11.4 SIGMA 2.6366 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms F2 F2 + ATOMS F2 F2 EPSILON 16.254 - SIGMA 2.2 RCUT 11.4 + SIGMA 2.2 &END LENNARD-JONES &LENNARD-JONES - atoms F2 H + ATOMS F2 H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD &END POISSON &END MM - &END FORCE_EVAL - &FORCE_EVAL +&END FORCE_EVAL + +&FORCE_EVAL METHOD FIST &MM &FORCEFIELD @@ -915,7 +968,7 @@ ATOM H CHARGE 0.4238 &END CHARGE - &CHARGE + &CHARGE ATOM F2 CHARGE 3.0000 &END CHARGE @@ -925,122 +978,74 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES - &LENNARD-JONES - atoms F3 O + &LENNARD-JONES + ATOMS F3 O EPSILON 35.651 + RCUT 11.4 SIGMA 2.6366 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms F3 F3 + ATOMS F3 F3 EPSILON 16.254 - SIGMA 2.2 RCUT 11.4 + SIGMA 2.2 &END LENNARD-JONES &LENNARD-JONES - atoms F2 F3 + ATOMS F2 F3 EPSILON 16.254 - SIGMA 2.2 RCUT 11.4 + SIGMA 2.2 &END LENNARD-JONES &LENNARD-JONES - atoms F3 H + ATOMS F3 H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &LENNARD-JONES - atoms F2 O + ATOMS F2 O EPSILON 35.651 + RCUT 11.4 SIGMA 2.6366 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms F2 F2 + ATOMS F2 F2 EPSILON 16.254 - SIGMA 2.2 RCUT 11.4 + SIGMA 2.2 &END LENNARD-JONES &LENNARD-JONES - atoms F2 H + ATOMS F2 H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD &END POISSON &END MM - &END FORCE_EVAL - &GLOBAL - PROJECT H2OFe-5_75 - WALLTIME 170000 - RUN_TYPE MD - &END GLOBAL - &MOTION - &MD - ENSEMBLE NVE - STEPS 4 - TIMESTEP 0.5 - TEMPERATURE 200.0 - &PRINT - &ENERGY - &EACH - MD 100 - &END - &END - &END - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 100 - &END - &END - &VELOCITIES OFF - &END - &FORCES OFF - &END - &RESTART_HISTORY OFF - &END - &RESTART - &EACH - MD 30000 - &END - &END - &END - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &FIXED_ATOMS - LIST 763 764 - &END - &END CONSTRAINT - &END MOTION +&END FORCE_EVAL diff --git a/tests/Fist/regtest-5/I3.inp b/tests/Fist/regtest-5/I3.inp index 1524f3657f..73b167a89c 100644 --- a/tests/Fist/regtest-5/I3.inp +++ b/tests/Fist/regtest-5/I3.inp @@ -1,16 +1,31 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT I3 + RUN_TYPE MD + WALLTIME 17400 +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 3 + TEMPERATURE 300 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST - &MM - &PRINT - &FF_INFO - &END - &END - &FORCEFIELD - PARM_FILE_NAME ../sample_pot/acn.pot - PARMTYPE CHM - &SPLINE - EMAX_SPLINE 1000 - &END + &MM + &FORCEFIELD + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/acn.pot + &BOND + ATOMS HC CT + K 0.3296890432 -0.5218235500 0.4290887413 + KIND QUARTIC + R0 2.0715 + &END BOND &CHARGE ATOM YC CHARGE 0.48 @@ -39,327 +54,314 @@ ATOM HC CHARGE 0.177 &END CHARGE - &BOND - ATOMS HC CT - KIND QUARTIC - K 0.3296890432 -0.5218235500 0.4290887413 - R0 2.0715 - &END BOND - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA .35 - GMAX 16 16 16 - &END EWALD - &END POISSON - &END MM + &SPLINE + EMAX_SPLINE 1000 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA .35 + EWALD_TYPE spme + GMAX 16 16 16 + &END EWALD + &END POISSON + &PRINT + &FF_INFO + &END FF_INFO + &END PRINT + &END MM &SUBSYS - &TOPOLOGY - CONNECTIVITY GENERATE - &GENERATE - &BOND ADD - ATOMS 253 254 - &END - &BOND ADD - ATOMS 254 255 - &END - &END - &END &CELL - ABC 15.74 15.74 15.74 + ABC 15.74 15.74 15.74 &END CELL &COORD - YC -8.7493523756 7.5049012562 13.5451065302 ACN - CT -9.8586293843 7.4970235282 12.5853982171 ACN - YN -7.9287826234 7.4779360796 14.3702011727 ACN - HC -10.0713363078 6.6044647798 11.9764411576 ACN - HC -10.8255004061 7.7466139831 13.0104294435 ACN - HC -9.8382993316 8.3305113088 11.9083534640 ACN - YC 6.3262541758 -0.8885252135 -1.4093047835 ACN - CT 5.7732821559 -1.2230729448 -2.6753613159 ACN - YN 6.7083331585 -0.5506793113 -0.3383895532 ACN - HC 5.2069617283 -2.2166977332 -2.7084582049 ACN - HC 4.9335289688 -0.5349160010 -2.8653884740 ACN - HC 6.6224089250 -1.2358720133 -3.3994200350 ACN - YC 6.1570507366 -1.9584407604 3.4124927791 ACN - CT 6.0216611953 -3.0738982750 2.4636573948 ACN - YN 6.2324876654 -1.1679417823 4.2830056352 ACN - HC 5.0422971913 -2.8237234064 2.0084223715 ACN - HC 6.8297361728 -3.0671048469 1.6830664388 ACN - HC 5.9070682332 -4.0690661295 2.8700024495 ACN - YC -5.5589504714 0.4572070127 2.6113896995 ACN - CT -4.8374360763 -0.3547759309 3.5704498964 ACN - YN -6.2190681009 1.0217418393 1.8392059163 ACN - HC -3.8387619763 0.0638904788 3.6434361923 ACN - HC -5.2932987032 -0.4970447020 4.5668891506 ACN - HC -4.8542263907 -1.3534875397 3.0987794162 ACN - YC 10.9729898951 -1.5059721809 -7.9470128454 ACN - CT 12.0778903989 -1.1115019114 -7.0190515619 ACN - YN 10.1262245736 -1.8950107702 -8.6252348460 ACN - HC 12.6201771562 -0.2369998002 -7.4628064683 ACN - HC 11.7049059186 -0.8177909833 -6.0500410764 ACN - HC 12.7840142480 -1.9111824197 -6.8763344213 ACN - YC 3.3856164828 -11.1460891613 2.2496045373 ACN - CT 3.3616664934 -10.1290273914 3.2525645813 ACN - YN 3.4913477760 -12.1359964469 1.6252192693 ACN - HC 4.3588569696 -9.6222762963 3.2940808651 ACN - HC 2.5471280184 -9.4349215664 2.9509173942 ACN - HC 3.2485794167 -10.5044672018 4.2154228355 ACN - YC 6.0892686424 -2.8318964290 -6.8520263114 ACN - CT 5.7481384666 -1.6209900312 -7.5762947974 ACN - YN 6.4261838842 -3.8054450472 -6.2645788124 ACN - HC 5.5168961784 -1.8063690811 -8.6236990708 ACN - HC 4.9174581563 -1.0945150037 -7.1620067602 ACN - HC 6.5299966566 -0.9089302896 -7.5948059000 ACN - YC -1.4898018162 0.7312677874 6.0641490969 ACN - CT -0.0930806084 0.2083225674 6.0173733516 ACN - YN -2.5936042985 1.0902994694 6.0069967795 ACN - HC 0.6038411942 1.0128427473 6.3476088565 ACN - HC -0.0027996970 -0.6186587074 6.7256973452 ACN - HC 0.2003983149 -0.0882322493 5.0023973955 ACN - YC -3.9072790624 -4.8109087067 -5.9298146188 ACN - CT -5.1197384379 -4.0322001746 -5.6276529517 ACN - YN -2.9943580515 -5.5394486844 -6.1774661335 ACN - HC -5.6619328558 -4.4356860683 -4.7399616678 ACN - HC -4.8305350244 -3.0926758283 -5.1410681885 ACN - HC -5.8017734575 -3.9111015915 -6.4623847905 ACN - YC 2.5455962292 -2.4953123920 5.4150684538 ACN - CT 2.5687441550 -3.8174051428 4.8302259911 ACN - YN 2.6768800586 -1.4096834646 5.8167238020 ACN - HC 2.2447340963 -3.7438208773 3.8336573624 ACN - HC 3.6313879947 -4.0379759220 4.7766090236 ACN - HC 1.9266370934 -4.5523657869 5.3273387779 ACN - YC 3.5218326017 5.4756689642 9.3358303245 ACN - CT 3.3673816935 4.4469730397 8.3373885199 ACN - YN 3.6697282166 6.3907385517 10.0236443852 ACN - HC 3.8730795047 3.5914906000 8.8055505214 ACN - HC 2.2971106099 4.1357667546 8.2593655765 ACN - HC 3.7666897986 4.5974321209 7.3230435178 ACN - YC -2.0876961889 6.6140161845 -5.8082329521 ACN - CT -2.8585329343 6.2990424545 -7.0348569282 ACN - YN -1.4206837201 6.9398762555 -4.9172775288 ACN - HC -3.8855874363 6.7843961869 -6.9388785583 ACN - HC -2.3712612233 6.7263658402 -7.8828607458 ACN - HC -2.9875287424 5.2335873887 -7.2094027407 ACN - YC -5.8799936509 -1.8628433294 -1.8228151178 ACN - CT -5.5801318442 -1.7533141295 -0.3679278444 ACN - YN -6.1398997897 -1.8306523668 -2.9687752876 ACN - HC -6.4375341072 -1.3224062893 0.1705935816 ACN - HC -5.4084011607 -2.6905566738 0.0686176778 ACN - HC -4.6576678270 -1.1449020720 -0.2806214389 ACN - YC -6.0090178846 1.5978623069 -6.8743992524 ACN - CT -4.9094155561 1.8420417260 -7.7859681043 ACN - YN -6.9175084970 1.2637415529 -6.2141729953 ACN - HC -4.8009486828 1.1267075192 -8.5732431467 ACN - HC -5.0452744297 2.8027875842 -8.2941321136 ACN - HC -3.9149273448 1.8866547823 -7.3599809727 ACN - YC 6.6686612571 4.0800710485 2.0754822922 ACN - CT 6.6753374953 3.3952477898 0.8031713991 ACN - YN 6.7614271877 4.6555102168 3.0641808079 ACN - HC 6.3342524093 3.9676271892 -0.1126792300 ACN - HC 7.6710956787 3.0025903647 0.6575055222 ACN - HC 5.9701338788 2.5502004972 0.7771766033 ACN - YC 8.4759031286 2.2684897532 -3.0407897401 ACN - CT 9.8797368982 1.7506905907 -2.9179117938 ACN - YN 7.4027713454 2.6448253554 -3.3846258118 ACN - HC 10.4618195355 2.5402190333 -3.3750986042 ACN - HC 10.1426814043 1.5345524914 -1.9000534215 ACN - HC 9.9342537672 0.8443658560 -3.5657142963 ACN - YC -1.5575581194 3.4916653733 -1.8799642630 ACN - CT -2.7346448277 3.3613155740 -2.6350735499 ACN - YN -0.6059502584 3.4173791106 -1.1985602707 ACN - HC -2.9052769296 4.1233726428 -3.3704475191 ACN - HC -2.6225908033 2.3487249862 -3.0821996584 ACN - HC -3.6335861689 3.3601489587 -1.9956407514 ACN - YC -6.2268597019 -5.7268013053 1.2084767007 ACN - CT -5.7370006705 -7.0594923403 1.1813517187 ACN - YN -6.7662608975 -4.7196257409 1.0616586616 ACN - HC -4.8348024179 -7.2302032249 1.7959964545 ACN - HC -6.4819038073 -7.7701017407 1.5570771995 ACN - HC -5.4594154070 -7.3601818746 0.1027232774 ACN - YC -1.7713057908 -0.4576910056 -3.5450537023 ACN - CT -1.1987609191 -1.0318924061 -2.3611585238 ACN - YN -2.2721254293 -0.1094042369 -4.5655712769 ACN - HC -0.0559423184 -0.8065958564 -2.3572531097 ACN - HC -1.5956947317 -0.5511831846 -1.4416476386 ACN - HC -1.2477461103 -2.0996598864 -2.4363823709 ACN - YC 9.0832759831 4.8337253781 -5.3348877591 ACN - CT 7.7755161405 5.2385576922 -5.7195279424 ACN - 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3.3601489587 -1.9956407514 ACN + YC -6.2268597019 -5.7268013053 1.2084767007 ACN + CT -5.7370006705 -7.0594923403 1.1813517187 ACN + YN -6.7662608975 -4.7196257409 1.0616586616 ACN + HC -4.8348024179 -7.2302032249 1.7959964545 ACN + HC -6.4819038073 -7.7701017407 1.5570771995 ACN + HC -5.4594154070 -7.3601818746 0.1027232774 ACN + YC -1.7713057908 -0.4576910056 -3.5450537023 ACN + CT -1.1987609191 -1.0318924061 -2.3611585238 ACN + YN -2.2721254293 -0.1094042369 -4.5655712769 ACN + HC -0.0559423184 -0.8065958564 -2.3572531097 ACN + HC -1.5956947317 -0.5511831846 -1.4416476386 ACN + HC -1.2477461103 -2.0996598864 -2.4363823709 ACN + YC 9.0832759831 4.8337253781 -5.3348877591 ACN + CT 7.7755161405 5.2385576922 -5.7195279424 ACN + YN 10.2027911392 4.4816400082 -5.1374133446 ACN + HC 7.6381790531 5.5331717784 -6.7340570367 ACN + HC 7.0879352743 4.4820101481 -5.3950823877 ACN + HC 7.4978914729 6.0492111880 -5.1055948523 ACN + YC -0.1414184928 -3.1926339179 -7.8708308625 ACN + CT -1.2205380649 -3.2335397690 -8.8837805102 ACN + YN 0.7517056544 -3.0287242267 -7.1286211956 ACN + HC -0.8975028304 -3.4905731312 -9.9355859060 ACN + HC -1.8924172582 -4.0926880306 -8.7141940074 ACN + HC -1.7601335239 -2.2816023222 -8.7708776259 ACN + YC -5.3395248482 4.5605936820 0.0471488931 ACN + CT -4.8305559456 4.1987169017 1.3871522286 ACN + YN -5.8948446950 4.8034021213 -0.9194329260 ACN + HC -4.5155254463 4.9689831158 2.0618435541 ACN + HC -5.6607594112 3.6383731706 1.8817690886 ACN + HC -3.9963607812 3.5227170404 1.1960665206 ACN + YC -1.3846043533 6.8263225695 2.8813968607 ACN + CT -0.4893240912 7.9277165606 2.3672390257 ACN + YN -1.9528750259 5.8690328805 3.2148612051 ACN + HC -0.2509606555 8.5033078483 3.2572739909 ACN + HC 0.4191832825 7.4979381152 2.0393595131 ACN + HC -0.9457302197 8.5690582626 1.6496627666 ACN + YC -0.1592374990 3.7438806889 5.3924678559 ACN + CT -0.8900202125 4.7154832775 6.2825523433 ACN + YN 0.3195572976 3.0668972898 4.5722962572 ACN + HC -1.9852705801 4.5662065653 6.2682151609 ACN + HC -0.5739124150 4.6568264985 7.3572475398 ACN + HC -0.6830334042 5.7324929470 5.9020718107 ACN + YC -2.8283027313 -5.0872502711 -2.2326952520 ACN + CT -1.3845661771 -5.4272135296 -2.5711437189 ACN + YN -3.9780788771 -4.9289659882 -2.1077484513 ACN + HC -1.0930210203 -5.3142680379 -3.6238508613 ACN + HC -0.8028002584 -4.7543168393 -1.9517058982 ACN + HC -1.2659961165 -6.4654031110 -2.3734712569 ACN + YC -2.4037148591 1.3150117121 1.0238627682 ACN + CT -1.5240353897 1.7615637310 2.1153682076 ACN + YN -3.2451091844 0.9021543114 0.3496213812 ACN + HC -0.6260977837 2.2040887839 1.7061958493 ACN + HC -1.9151257394 2.5314660833 2.7588457682 ACN + HC -1.0932183913 0.8876480895 2.6711892300 ACN + YC 8.9463271046 -7.1205941861 -6.3190939178 ACN + CT 9.2504549735 -6.7832600659 -7.6909013858 ACN + YN 8.4409269491 -7.3766161876 -5.3000003052 ACN + HC 10.3193787599 -6.8995747567 -7.7865504804 ACN + HC 8.5765751832 -7.3696483089 -8.2742932762 ACN + HC 8.8943768835 -5.7209567322 -7.7475825541 ACN + YC -3.7177429098 7.1602996075 13.4257376397 ACN + CT -4.5793379191 7.4650444517 12.3433531527 ACN + YN -2.9837326271 7.1145889036 14.3208324624 ACN + HC -4.0535695269 7.4330381790 11.3896724377 ACN + HC -5.3843650764 6.7048183695 12.2315936282 ACN + HC -4.9097531083 8.4756152970 12.5938272411 ACN + YC 7.1195863123 -4.7365095994 -1.6524772062 ACN + CT 8.1943430439 -4.5706249022 -2.6578910192 ACN + YN 6.2868225087 -5.0181501019 -0.8820121871 ACN + HC 7.9927843216 -3.7827159153 -3.4594726133 ACN + HC 9.1860131225 -4.4317685721 -2.1734133675 ACN + HC 8.1690640247 -5.5078564809 -3.2437444181 ACN + YC 3.8549542445 4.8435334139 -1.6822029329 ACN + CT 3.5499255854 3.5164691322 -2.1900469951 ACN + YN 4.0832884142 5.9266952274 -1.3215933230 ACN + HC 2.4852330783 3.4092593373 -2.4391922149 ACN + HC 4.1102614651 3.2656433778 -3.1114613843 ACN + HC 3.6933065733 2.7988155435 -1.3519079546 ACN + YC 4.2192349981 1.4162872592 6.5130957403 ACN + CT 3.7525640512 1.5830164983 5.1991778231 ACN + YN 4.4793549269 1.1911292466 7.6068187430 ACN + HC 2.6759111334 1.5271298299 5.4081502453 ACN + HC 3.9760894790 2.5333960202 4.7402568317 ACN + HC 4.0843057109 0.8646354808 4.4847549213 ACN + YC 2.9636828296 -0.4332195887 1.3140341329 ACN + CT 2.9986156066 0.4296569160 0.1368448147 ACN + YN 2.7701016958 -1.0817939262 2.2853716853 ACN + HC 3.9948875295 0.3229903421 -0.3254019072 ACN + HC 2.2113909740 0.1972675401 -0.4914973766 ACN + HC 2.9117854672 1.5066152577 0.4094751140 ACN + YC -11.4232437008 -6.1736842911 7.3664111050 ACN + CT -10.8283862510 -7.4048081767 6.9083425844 ACN + YN -11.7673221959 -5.1380568456 7.7939513963 ACN + HC -10.5610568098 -8.1449981938 7.6775131304 ACN + HC -11.4427262570 -7.8701423873 6.1206339701 ACN + HC -9.8487947816 -7.1919759380 6.4962706242 ACN + YC 4.7293467280 8.8829373832 2.3053004023 ACN + CT 5.5297304150 8.0826107923 1.3899816364 ACN + YN 3.8971571802 9.4524442067 2.9447216460 ACN + HC 6.1097350673 8.8069590649 0.7170439607 ACN + HC 6.1786557356 7.5110517091 2.0527497291 ACN + HC 5.0646937046 7.3244119176 0.7692002112 ACN + YC -6.1080355405 5.8354100633 6.0199797986 ACN + CT -6.5891916800 5.9901373955 4.6776038777 ACN + YN -5.7190236070 5.5700812361 7.0889003354 ACN + HC -6.9091639942 5.0536856958 4.1482914812 ACN + HC -7.5445462580 6.6105655971 4.7340773729 ACN + HC -5.9163010080 6.5302420921 3.9672863667 ACN + YC 1.0995519638 7.8269204590 -1.9501026137 ACN + CT 0.4081972811 6.5653950486 -1.7031132674 ACN + YN 1.8096676258 8.7333174046 -2.0826396117 ACN + HC -0.5295085651 6.5675219812 -2.2931889422 ACN + HC 0.9193435184 5.6491129679 -1.9959648009 ACN + HC 0.0665500520 6.3588393534 -0.7056566802 ACN + YC 2.0216464533 -3.6559090316 -0.3319794214 ACN + CT 2.4411157481 -4.8063593478 0.3760371176 ACN + YN 1.5933990220 -2.7413251031 -0.9077821291 ACN + HC 1.7134938815 -5.6219325422 0.3105737992 ACN + HC 3.4065535618 -5.2720124331 0.1075776121 ACN + HC 2.4874951609 -4.4927336557 1.4283393799 ACN + YC 1.2162199239 -7.5381615602 -7.5535019762 ACN + CT 1.1694707328 -6.5623014238 -6.4214191032 ACN + YN 1.3030124265 -8.3082855098 -8.4267332637 ACN + HC 1.8612983436 -6.9547319579 -5.6539957180 ACN + HC 1.6715321228 -5.6547632255 -6.7248678200 ACN + HC 0.2262828102 -6.2997896467 -5.9836682400 ACN + YC -7.7141492632 -5.2403394544 4.6204321834 ACN + CT -6.8614298780 -4.0994132196 5.0005125232 ACN + YN -8.3123137766 -6.2457270021 4.3907063074 ACN + HC -6.4249619152 -3.6366259627 4.1188980341 ACN + HC -7.5176070279 -3.3328260267 5.4409391467 ACN + HC -5.9608797527 -4.3604656885 5.6265037552 ACN + YC -0.3854538619 2.0961326633 -6.1003988027 ACN + CT 0.8075319331 1.2478287782 -5.9177246374 ACN + YN -1.0571048280 3.0488972128 -6.2477755967 ACN + HC 0.5512127818 0.1664743023 -5.8313196004 ACN + HC 1.5654303232 1.5415747839 -6.6808226591 ACN + HC 1.3247393527 1.5907364523 -5.0361247297 ACN + YC 2.8111624928 -2.4089638044 -4.3106003217 ACN + CT 2.7189017540 -3.8191248957 -4.5335003035 ACN + YN 2.7116250294 -1.2769825048 -4.0110061047 ACN + HC 2.6365246218 -3.8617039587 -5.6457524132 ACN + HC 3.6726572684 -4.2781372418 -4.2766917086 ACN + HC 1.8515060661 -4.2555126185 -3.9802093615 ACN + YC -8.7037762910 3.0252432133 -9.3910984413 ACN + CT -8.0135939989 2.0318829650 -10.2305980442 ACN + YN -9.0009896165 3.9026352872 -8.6814803373 ACN + HC -8.2002025029 2.1776066310 -11.3094421827 ACN + HC -6.9329530700 2.0160863306 -10.1313162890 ACN + HC -8.5245784737 1.1145597281 -10.0655077295 ACN + I1 -1.8620542869 -2.8719139132 1.2597749507 IMOL + I2 -2.7303365438 -4.7388967384 3.4357153293 IMOL + I3 -3.2191467249 -6.9092427935 5.5565281066 IMOL &END COORD &KIND I1 - ELEMENT I + ELEMENT I &END KIND &KIND I2 - ELEMENT I + ELEMENT I &END KIND &KIND I3 - ELEMENT I + ELEMENT I &END KIND &KIND YC - ELEMENT C + ELEMENT C &END KIND &KIND YN - ELEMENT N + ELEMENT N &END KIND &KIND HC - ELEMENT H + ELEMENT H &END KIND &KIND CT - ELEMENT C + ELEMENT C &END KIND + &TOPOLOGY + CONNECTIVITY GENERATE + &GENERATE + &BOND ADD + ATOMS 253 254 + &END BOND + &BOND ADD + ATOMS 254 255 + &END BOND + &END GENERATE + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT I3 - WALLTIME 17400 - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - STEPS 3 - ENSEMBLE NVE - TIMESTEP 0.5 - TEMPERATURE 300 - &END -&END diff --git a/tests/Fist/regtest-5/JAC.inp b/tests/Fist/regtest-5/JAC.inp index baec9e8c0b..02d39558f0 100644 --- a/tests/Fist/regtest-5/JAC.inp +++ b/tests/Fist/regtest-5/JAC.inp @@ -1,17 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT JAC + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD + &PRINT + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY OFF + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/par_all27_prot_lipid.pot - parmtype CHM - &spline - rcut_nb 9.0 - &end + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/par_all27_prot_lipid.pot + &SPLINE + RCUT_NB 9.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .4 + EWALD_TYPE spme GMAX 27 O_SPLINE 4 &END EWALD @@ -22,34 +47,11 @@ ABC 62.23 62.23 62.23 &END CELL &TOPOLOGY - CONN_FILE_NAME ../sample_psf/5dhfr_cube.psf CONNECTIVITY UPSF - COORD_FILE_NAME ../sample_pdb/5dhfr_cube.pdb + CONN_FILE_NAME ../sample_psf/5dhfr_cube.psf COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/5dhfr_cube.pdb PARA_RES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT JAC - PRINT_LEVEL LOW - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD - &PRINT - &RESTART OFF - &END - &RESTART_HISTORY OFF - &END - &TRAJECTORY OFF - &END - &VELOCITIES OFF - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-5/JAC_gen.inp b/tests/Fist/regtest-5/JAC_gen.inp index 024fd50bff..13c38e4af2 100644 --- a/tests/Fist/regtest-5/JAC_gen.inp +++ b/tests/Fist/regtest-5/JAC_gen.inp @@ -1,17 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT JAC_gen + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD + &PRINT + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY OFF + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/par_all27_prot_lipid.pot - parmtype CHM - &spline - rcut_nb 9.0 - &end + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/par_all27_prot_lipid.pot + &SPLINE + RCUT_NB 9.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .4 + EWALD_TYPE spme GMAX 27 O_SPLINE 4 &END EWALD @@ -23,36 +48,13 @@ &END CELL &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../sample_pdb/5dhfr_cube_types.pdb COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/5dhfr_cube_types.pdb PARA_RES &DUMP_PDB - &END + &END DUMP_PDB &DUMP_PSF - &END + &END DUMP_PSF &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT JAC_gen - PRINT_LEVEL LOW - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD - &PRINT - &RESTART OFF - &END - &RESTART_HISTORY OFF - &END - &TRAJECTORY OFF - &END - &VELOCITIES OFF - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-5/JAC_us.inp b/tests/Fist/regtest-5/JAC_us.inp index 42c68acf23..59c0db6529 100644 --- a/tests/Fist/regtest-5/JAC_us.inp +++ b/tests/Fist/regtest-5/JAC_us.inp @@ -1,18 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT JAC_us + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD + &PRINT + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY OFF + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/par_all27_prot_lipid.pot - parmtype CHM - &spline - rcut_nb 9.0 - unique_spline - &end + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/par_all27_prot_lipid.pot + &SPLINE + RCUT_NB 9.0 + UNIQUE_SPLINE + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .4 + EWALD_TYPE spme GMAX 27 O_SPLINE 4 &END EWALD @@ -23,34 +48,11 @@ ABC 62.23 62.23 62.23 &END CELL &TOPOLOGY - CONN_FILE_NAME ../sample_psf/5dhfr_cube.psf CONNECTIVITY UPSF - COORD_FILE_NAME ../sample_pdb/5dhfr_cube.pdb + CONN_FILE_NAME ../sample_psf/5dhfr_cube.psf COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/5dhfr_cube.pdb PARA_RES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT JAC_us - PRINT_LEVEL LOW - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD - &PRINT - &RESTART OFF - &END - &RESTART_HISTORY OFF - &END - &TRAJECTORY OFF - &END - &VELOCITIES OFF - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-5/acn-2.inp b/tests/Fist/regtest-5/acn-2.inp index 78ecfa0e63..eb1032bba1 100644 --- a/tests/Fist/regtest-5/acn-2.inp +++ b/tests/Fist/regtest-5/acn-2.inp @@ -1,74 +1,15 @@ -&FORCE_EVAL - METHOD FIST - &MM - &FORCEFIELD - PARM_FILE_NAME ../sample_pot/acn.pot - PARMTYPE CHM - &CHARGE - ATOM CT - CHARGE -0.479 - &END CHARGE - &CHARGE - ATOM YC - CHARGE 0.481 - &END CHARGE - &CHARGE - ATOM YN - CHARGE -0.532 - &END CHARGE - &CHARGE - ATOM HC - CHARGE 0.177 - &END CHARGE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA .44 - GMAX 32 - O_SPLINE 6 - &END EWALD - &END POISSON - &PRINT - &FF_INFO - SPLINE_DATA - &END - &END - &END MM - &SUBSYS - &CELL - ABC 27.0 27.0 27.0 - &END CELL - &TOPOLOGY - CONNECTIVITY GENERATE - &GENERATE - BONDPARM_FACTOR 1.31 - &END - &DUMP_PDB - &END - &DUMP_PSF - &END - MOL_CHECK - COORD_FILE_NAME ../sample_pdb/acn.pdb - COORDINATE pdb - &END TOPOLOGY - &END SUBSYS - &PRINT - &FORCES - &END - &END PRINT -&END FORCE_EVAL &GLOBAL + IOLEVEL LOW PROJECT acn-2 RUN_TYPE ENERGY_FORCE - IOLEVEL LOW &END GLOBAL + &MOTION &MD ENSEMBLE NPT_I STEPS 5 - TIMESTEP 0.5 TEMPERATURE 300 + TIMESTEP 0.5 &BAROSTAT PRESSURE 0. TIMECON 1000 @@ -76,10 +17,71 @@ &THERMOSTAT &NOSE LENGTH 3 - YOSHIDA 3 - TIMECON 1000 MTS 2 + TIMECON 1000 + YOSHIDA 3 &END NOSE - &END + &END THERMOSTAT &END MD &END MOTION + +&FORCE_EVAL + METHOD FIST + &MM + &FORCEFIELD + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/acn.pot + &CHARGE + ATOM CT + CHARGE -0.479 + &END CHARGE + &CHARGE + ATOM YC + CHARGE 0.481 + &END CHARGE + &CHARGE + ATOM YN + CHARGE -0.532 + &END CHARGE + &CHARGE + ATOM HC + CHARGE 0.177 + &END CHARGE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA .44 + EWALD_TYPE SPME + GMAX 32 + O_SPLINE 6 + &END EWALD + &END POISSON + &PRINT + &FF_INFO + SPLINE_DATA + &END FF_INFO + &END PRINT + &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT + &SUBSYS + &CELL + ABC 27.0 27.0 27.0 + &END CELL + &TOPOLOGY + CONNECTIVITY GENERATE + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/acn.pdb + MOL_CHECK + &DUMP_PDB + &END DUMP_PDB + &DUMP_PSF + &END DUMP_PSF + &GENERATE + BONDPARM_FACTOR 1.31 + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-5/arginine.inp b/tests/Fist/regtest-5/arginine.inp index 3c19a9addb..6dbd702b36 100644 --- a/tests/Fist/regtest-5/arginine.inp +++ b/tests/Fist/regtest-5/arginine.inp @@ -1,22 +1,38 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT arginine + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 15 + TEMPERATURE 298 + TEMP_TOL 298 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/arginine.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/arginine.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 29 &END EWALD &END POISSON &PRINT &FF_INFO SPLINE_INFO - &END - &END + &END FF_INFO + &END PRINT &END MM &SUBSYS &CELL @@ -24,53 +40,39 @@ &END CELL &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../sample_pdb/arginine.pdb COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/arginine.pdb &DUMP_PDB - &END + &END DUMP_PDB &DUMP_PSF - &END + &END DUMP_PSF &GENERATE - &BOND ADD - ATOMS 16 15 - &END - &BOND ADD - ATOMS 16 15 - &END - &BOND REMOVE - ATOMS 16 15 - &END - &BOND REMOVE - ATOMS 16 15 - &END - &ANGLE REMOVE - ATOMS 13 12 14 - &END - &ANGLE REMOVE - ATOMS 14 12 13 - &END - &TORSION ADD - ATOMS 23 20 17 14 - &END - &IMPROPER REMOVE - ATOMS 26 28 27 25 - ATOMS 29 30 31 25 - &END - &END + &ANGLE REMOVE + ATOMS 13 12 14 + &END ANGLE + &ANGLE REMOVE + ATOMS 14 12 13 + &END ANGLE + &BOND ADD + ATOMS 16 15 + &END BOND + &BOND ADD + ATOMS 16 15 + &END BOND + &BOND REMOVE + ATOMS 16 15 + &END BOND + &BOND REMOVE + ATOMS 16 15 + &END BOND + &IMPROPER REMOVE + ATOMS 26 28 27 25 + ATOMS 29 30 31 25 + &END IMPROPER + &TORSION ADD + ATOMS 23 20 17 14 + &END TORSION + &END GENERATE &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT arginine - PRINT_LEVEL LOW - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 15 - TIMESTEP 2.5 - TEMPERATURE 298 - TEMP_TOL 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-5/arginine0.inp b/tests/Fist/regtest-5/arginine0.inp index f75b44ee22..30b46c2797 100644 --- a/tests/Fist/regtest-5/arginine0.inp +++ b/tests/Fist/regtest-5/arginine0.inp @@ -1,22 +1,38 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT arginine0 + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TEMP_TOL 298 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/arginine.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/arginine.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 29 &END EWALD &END POISSON &PRINT &FF_INFO SPLINE_INFO - &END - &END + &END FF_INFO + &END PRINT &END MM &SUBSYS &CELL @@ -24,26 +40,12 @@ &END CELL &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../sample_pdb/arginine.pdb COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/arginine.pdb &DUMP_PDB - &END + &END DUMP_PDB &DUMP_PSF - &END + &END DUMP_PSF &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT arginine0 - PRINT_LEVEL LOW - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - TEMP_TOL 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-5/arginine_crossC.inp b/tests/Fist/regtest-5/arginine_crossC.inp index ee58d7d341..9cb03b6a3f 100644 --- a/tests/Fist/regtest-5/arginine_crossC.inp +++ b/tests/Fist/regtest-5/arginine_crossC.inp @@ -1,22 +1,38 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT arginine_crossC + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TEMP_TOL 298 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/arginine.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/arginine.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 29 &END EWALD &END POISSON &PRINT &FF_INFO SPLINE_INFO - &END - &END + &END FF_INFO + &END PRINT &END MM &SUBSYS &CELL @@ -24,60 +40,46 @@ &END CELL &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../sample_pdb/arginine.pdb COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/arginine.pdb &DUMP_PDB - &END + &END DUMP_PDB &DUMP_PSF - &END + &END DUMP_PSF &GENERATE - &BOND ADD - ATOMS 16 15 - &END - &BOND ADD - ATOMS 16 15 - &END - &BOND REMOVE - ATOMS 16 15 - &END - &BOND REMOVE - ATOMS 16 15 - &END - &ANGLE REMOVE - ATOMS 13 12 14 - &END - &ANGLE ADD - ATOMS 14 12 13 - &END - &TORSION ADD - ATOMS 23 20 17 14 - &END - &TORSION REMOVE - ATOMS 23 20 17 14 - &END - &IMPROPER REMOVE - ATOMS 26 28 27 25 - ATOMS 29 30 31 25 - &END - &IMPROPER ADD - ATOMS 26 28 27 25 - ATOMS 29 30 31 25 - &END - &END + &ANGLE REMOVE + ATOMS 13 12 14 + &END ANGLE + &ANGLE ADD + ATOMS 14 12 13 + &END ANGLE + &BOND ADD + ATOMS 16 15 + &END BOND + &BOND ADD + ATOMS 16 15 + &END BOND + &BOND REMOVE + ATOMS 16 15 + &END BOND + &BOND REMOVE + ATOMS 16 15 + &END BOND + &IMPROPER REMOVE + ATOMS 26 28 27 25 + ATOMS 29 30 31 25 + &END IMPROPER + &IMPROPER ADD + ATOMS 26 28 27 25 + ATOMS 29 30 31 25 + &END IMPROPER + &TORSION ADD + ATOMS 23 20 17 14 + &END TORSION + &TORSION REMOVE + ATOMS 23 20 17 14 + &END TORSION + &END GENERATE &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT arginine_crossC - PRINT_LEVEL LOW - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - TEMP_TOL 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-5/argon_GENPOT.inp b/tests/Fist/regtest-5/argon_GENPOT.inp index adef98db2f..0393f61316 100644 --- a/tests/Fist/regtest-5/argon_GENPOT.inp +++ b/tests/Fist/regtest-5/argon_GENPOT.inp @@ -1,21 +1,35 @@ +&GLOBAL + PROJECT argon_GENPOT + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TEMPERATURE 85.0 + TIMESTEP 5. + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &NONBONDED - &GENPOT - atoms Ar Ar - FUNCTION 4.0*A*((S/x)^12-(S/x)**6) - PARAMETERS A S - VALUES 3.7938446209757681E-04 6.4345174860018615 - VARIABLES x - RCUT 8.4 - &END GENPOT - &END NONBONDED &CHARGE ATOM Ar CHARGE 0.0 &END CHARGE + &NONBONDED + &GENPOT + ATOMS Ar Ar + FUNCTION 4.0*A*((S/x)^12-(S/x)**6) + PARAMETERS A S + RCUT 8.4 + VALUES 3.7938446209757681E-04 6.4345174860018615 + VARIABLES x + &END GENPOT + &END NONBONDED &END FORCEFIELD &POISSON &EWALD @@ -28,128 +42,116 @@ ABC 17.1580 17.158 17.158 &END CELL &COORD - Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 - Ar 1.53007304829383051 9.28528179040142554 11.1777824543317941 - Ar 11.9910225119590699 -7.48825329565798015 -9.96545306345559823 - Ar -12.6782400030290496 -3.34105872014234606 4.07471097818485806 - Ar -1.77046254278594462 -0.232459464264201887 13.2012946017273016 - Ar 8.01761371186688443 -2.57249587730733298 -4.12720554747711432 - Ar 8.57849517232300052 4.01396664624232002 5.57368821983998419 - Ar -3.89200679277030925 -10.2930917801117356 -6.98640232289045482 - Ar -3.35457160564444568 -16.1119619276890056 16.1358515626317427 - Ar 9.78957155103081966 -16.2628264194939263 -5.69790857071688350 - Ar 0.505143495414835719 -4.22978415759568183 12.4854171634357307 - Ar 15.5632243939617503 -7.98048905093276240 2.20994708545912832 - Ar -5.40741643995084953 -2.64764457113743079 -0.681485212640798199 - Ar -0.983719068448489081E-01 -1.73674004862212694 -7.11915545117132265 - Ar 7.52655781331927187 -5.52969969672439632 -12.8886150439489313 - Ar -5.45655410995716128 0.564445754429787061 2.03902510096247536 - Ar -11.8590998267164665 3.40407446386207724 3.72687933934436399 - Ar 16.7175362589401821 -7.47132377347522780 -1.02274476672697889 - Ar -20.4572129717055340 -5.73700807719791683 4.81845086375497811 - Ar 14.8485522289272627 -1.41608633045414667 -16.0839111490847451 - Ar 8.04379470511429595 -8.14033814842439263 -4.75543123809189261 - Ar 12.2738439612049568 -1.70589834674486429 12.9622486199573572 - Ar -0.421851806372696092 -11.1177490353157999 20.4545363332536283 - Ar 2.28194341698637571 5.92083917539752136 -11.1732449877738436 - Ar -13.9648466918215064 8.77923885764231926 8.07373370482465091 - Ar -10.3147439499058429 6.38529561240966004 -15.3411964215061527 - Ar -2.71899964647918457 -21.4890074469143855 10.8678096818980006 - Ar -17.7923879123397271 -10.7840901151121251 -4.83954996524571968 - Ar 5.23494138507746420 -6.79222906792632841 -6.07187690814296133 - Ar 3.52448750638480446 -10.1225951872349782 2.96829048662758721 - Ar -16.1586602901979361 -5.18274316385346445 8.57072694078649455 - Ar -5.80982824422251287 4.32640193501643733 2.55599101868223322 - Ar 6.29160109084684382 27.5741337288405717 15.0246410590392632 - Ar -3.18741711710350684 23.2996469099840624 -16.8034854143018748 - Ar -4.20225755039435622 9.36037725943080190 16.5891306154890081 - Ar -7.64392908749747946 -9.52432384411045341 -29.8228731471089645 - Ar 0.545352525792712428 13.9240554617015260 -0.383786780333776500 - Ar -5.27432886808646906 -5.53813781787395865 -20.3014703747109415 - Ar 22.9921850152838871 6.78619371666398941 -1.98289905290632484 - Ar 19.7720034229251880 -10.2373337687313679 -3.33081818566269172 - Ar 0.156776902886395425 6.59630118110908725 8.90749062505743083 - Ar 5.57937381862174053 0.233106223140015806 1.02752287819280941 - Ar -3.64343561800208793 3.96448881012491006 25.8752124557059595 - Ar -0.248491698112870391 20.4489725648023182 -2.51220445353457666 - Ar 2.93626708600658270 0.859812213376437984 9.96743307236779508 - Ar 3.30384315693043895 -2.92421266591109408 -6.34927042371499883 - Ar -6.15490235244551265 -6.84961480075890883 -6.46204144605644260 - Ar -23.2388291761596619 -28.1213094673208666 7.13721047187827917 - Ar 4.11526291325474780 2.71564143367947342 -0.852030043744060328 - Ar 14.6194148692240713 2.80815182256426210 1.93601975975151541 - Ar 18.9667954753247869 16.5700888519293095 13.3423444868082761 - Ar -28.6124161416877705 2.84353637083477562 -9.23601973326721648 - Ar -5.97004594556101331 -16.2230172568109978 -9.22928061840017477 - Ar 10.0481077882725955 16.3854819569745231 5.12578711346205651 - Ar -7.22508507825336643 6.34615422233080650 -0.680757463730119028 - Ar -12.0138912984383506 -10.4653110276797570 -6.43434787584580103 - Ar -8.53169926903037457 12.8976589212818862 -0.890361252446473683 - Ar -25.3700692950848676 3.33119906434656077 -7.93917685683272722 - Ar 2.90163480643285920 -12.9668181360039672 -7.94907759259854707 - Ar -13.5963940986222074 11.9896580951935974 -3.55068754869933789 - Ar 13.1416029517342476 4.97143783446568488 -3.50841252726170705 - Ar -13.3295460955805254 16.0410015777677764 7.05282797577515375 - Ar -4.15068335494176122 -19.5111913798076593 21.0255971827539376 - Ar -8.42944270819351793 16.3065160593537009 -18.2887817284733885 - Ar 0.788636333898691255 9.59016836817029095 22.1772606194495872 - Ar -2.92606778628861974 -7.97408054890791007 -21.3519900334304964 - Ar -6.39959865978756426 -4.56280461803643256 2.75533571094951402 - Ar -4.04423878093174860 -14.9275965394452506 -5.58561473738824965 - Ar -27.8524912514281482 0.802052180719123098 -3.02663789713126441 - Ar -2.83966529645897792 7.11627121253196915 6.18547332762273783 - Ar -8.68327887612401739 -6.67088300493855879 -9.15815450219801264 - Ar -11.9620847111198501 -2.20956249614563038 -1.83979975374852245 - Ar 22.6848553724304907 12.2047209420099971 1.01238797839832362 - Ar 6.29501012040417507 -0.769712471349173866 -6.91454332254278281 - Ar 3.49995546789933476 -8.00704920137973453 -0.426526631939732892 - Ar 0.385154812289867643 17.8769740351009112 -17.4065226240143041 - Ar 21.2288869131365736 10.2327102035561044 -13.0872200859088803 - Ar 1.22082587001210396 5.83597435065779457 16.8450099266840283 - Ar -7.08754036219628425 6.03412971863339109 -22.3251445579668015 - Ar -0.244265849036998037E-01 17.4693605251376454 7.37116730966604194 - Ar 15.0981822679441553 9.88940516251130397 -8.49382740142986670 - Ar -6.57877688336587152 -15.0484532074656290 14.7230359830473887 - Ar -2.22666666633409394 -4.18421900331013674 -2.47007887105670587 - Ar 5.20621069851729867 -22.6565181989138011 7.39475674805799521 - Ar -8.85828800414884299 -2.47510661993999781 2.35441398531938617 - Ar 6.75202354538700167 0.430391383628436597 5.43492495261394382 - Ar 11.9263127546080856 8.13267254152258445 2.40081132956567966 - Ar -14.5507562394484040 -0.471540677239574602 -13.7058431104765983 - Ar 14.1157692422228553 -2.98968593175088149 24.6842798176059546 - Ar -3.35107336204723527 -0.681362546744063047 -7.37039916831594510 - Ar 7.79269876443546838 3.30687615091469800 -0.732378021069576002E-01 - Ar -1.13289059102623746 -17.1672835835708497 -12.9126466371968966 - Ar -9.21054349522787241 -10.4846510042527843 -8.38485797788161591 - Ar -6.47848777956778044 -3.90736653076878993 -10.6499668409808841 - Ar 0.987874979233200667 13.7363585340729077 5.07209659800543733 - Ar 8.86097814789463278 9.96103887786039799 1.09373795795780060 - Ar -6.58068766844202013 -20.4019345282015756 -7.28935608176262662 - Ar -0.448977062720621045 19.5862520159664086 11.0351198968750293 - Ar 7.36056937465398153 -2.69594281683156067 7.26081874603436361 - Ar 13.8791344546872004 12.1903465249438128 1.24889885444881155 - Ar -3.65782753722175302 19.7829061761924159 -11.8161510229542408 - Ar 1.49729450944005649 -5.39289977250827679 1.92445849672255198 - Ar 18.5861605633917577 3.00868366398259690 2.06440131010935168 - Ar 6.20730767975507014 -9.47418398815358032 5.54930507752316249 - Ar 3.65054837888884753 3.43181054126032858 -4.31160813615129435 - Ar 2.67862616463048520 2.29300605146530545 5.98502962150055051 - Ar 24.5113122275150914 4.00733170976478448 13.1412501215423774 - Ar -0.600233262008137092 3.62825631372324597 6.38411284716526772 + Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 + Ar 1.53007304829383051 9.28528179040142554 11.1777824543317941 + Ar 11.9910225119590699 -7.48825329565798015 -9.96545306345559823 + Ar -12.6782400030290496 -3.34105872014234606 4.07471097818485806 + Ar -1.77046254278594462 -0.232459464264201887 13.2012946017273016 + Ar 8.01761371186688443 -2.57249587730733298 -4.12720554747711432 + Ar 8.57849517232300052 4.01396664624232002 5.57368821983998419 + Ar -3.89200679277030925 -10.2930917801117356 -6.98640232289045482 + Ar -3.35457160564444568 -16.1119619276890056 16.1358515626317427 + Ar 9.78957155103081966 -16.2628264194939263 -5.69790857071688350 + Ar 0.505143495414835719 -4.22978415759568183 12.4854171634357307 + Ar 15.5632243939617503 -7.98048905093276240 2.20994708545912832 + Ar -5.40741643995084953 -2.64764457113743079 -0.681485212640798199 + Ar -0.983719068448489081E-01 -1.73674004862212694 -7.11915545117132265 + Ar 7.52655781331927187 -5.52969969672439632 -12.8886150439489313 + Ar -5.45655410995716128 0.564445754429787061 2.03902510096247536 + Ar -11.8590998267164665 3.40407446386207724 3.72687933934436399 + Ar 16.7175362589401821 -7.47132377347522780 -1.02274476672697889 + Ar -20.4572129717055340 -5.73700807719791683 4.81845086375497811 + Ar 14.8485522289272627 -1.41608633045414667 -16.0839111490847451 + Ar 8.04379470511429595 -8.14033814842439263 -4.75543123809189261 + Ar 12.2738439612049568 -1.70589834674486429 12.9622486199573572 + Ar -0.421851806372696092 -11.1177490353157999 20.4545363332536283 + Ar 2.28194341698637571 5.92083917539752136 -11.1732449877738436 + Ar -13.9648466918215064 8.77923885764231926 8.07373370482465091 + Ar -10.3147439499058429 6.38529561240966004 -15.3411964215061527 + Ar -2.71899964647918457 -21.4890074469143855 10.8678096818980006 + Ar -17.7923879123397271 -10.7840901151121251 -4.83954996524571968 + Ar 5.23494138507746420 -6.79222906792632841 -6.07187690814296133 + Ar 3.52448750638480446 -10.1225951872349782 2.96829048662758721 + Ar -16.1586602901979361 -5.18274316385346445 8.57072694078649455 + Ar -5.80982824422251287 4.32640193501643733 2.55599101868223322 + Ar 6.29160109084684382 27.5741337288405717 15.0246410590392632 + Ar -3.18741711710350684 23.2996469099840624 -16.8034854143018748 + Ar -4.20225755039435622 9.36037725943080190 16.5891306154890081 + Ar -7.64392908749747946 -9.52432384411045341 -29.8228731471089645 + Ar 0.545352525792712428 13.9240554617015260 -0.383786780333776500 + Ar -5.27432886808646906 -5.53813781787395865 -20.3014703747109415 + Ar 22.9921850152838871 6.78619371666398941 -1.98289905290632484 + Ar 19.7720034229251880 -10.2373337687313679 -3.33081818566269172 + Ar 0.156776902886395425 6.59630118110908725 8.90749062505743083 + Ar 5.57937381862174053 0.233106223140015806 1.02752287819280941 + Ar -3.64343561800208793 3.96448881012491006 25.8752124557059595 + Ar -0.248491698112870391 20.4489725648023182 -2.51220445353457666 + Ar 2.93626708600658270 0.859812213376437984 9.96743307236779508 + Ar 3.30384315693043895 -2.92421266591109408 -6.34927042371499883 + Ar -6.15490235244551265 -6.84961480075890883 -6.46204144605644260 + Ar -23.2388291761596619 -28.1213094673208666 7.13721047187827917 + Ar 4.11526291325474780 2.71564143367947342 -0.852030043744060328 + Ar 14.6194148692240713 2.80815182256426210 1.93601975975151541 + Ar 18.9667954753247869 16.5700888519293095 13.3423444868082761 + Ar -28.6124161416877705 2.84353637083477562 -9.23601973326721648 + Ar -5.97004594556101331 -16.2230172568109978 -9.22928061840017477 + Ar 10.0481077882725955 16.3854819569745231 5.12578711346205651 + Ar -7.22508507825336643 6.34615422233080650 -0.680757463730119028 + Ar -12.0138912984383506 -10.4653110276797570 -6.43434787584580103 + Ar -8.53169926903037457 12.8976589212818862 -0.890361252446473683 + Ar -25.3700692950848676 3.33119906434656077 -7.93917685683272722 + Ar 2.90163480643285920 -12.9668181360039672 -7.94907759259854707 + Ar -13.5963940986222074 11.9896580951935974 -3.55068754869933789 + Ar 13.1416029517342476 4.97143783446568488 -3.50841252726170705 + Ar -13.3295460955805254 16.0410015777677764 7.05282797577515375 + Ar -4.15068335494176122 -19.5111913798076593 21.0255971827539376 + Ar -8.42944270819351793 16.3065160593537009 -18.2887817284733885 + 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-3.90736653076878993 -10.6499668409808841 + Ar 0.987874979233200667 13.7363585340729077 5.07209659800543733 + Ar 8.86097814789463278 9.96103887786039799 1.09373795795780060 + Ar -6.58068766844202013 -20.4019345282015756 -7.28935608176262662 + Ar -0.448977062720621045 19.5862520159664086 11.0351198968750293 + Ar 7.36056937465398153 -2.69594281683156067 7.26081874603436361 + Ar 13.8791344546872004 12.1903465249438128 1.24889885444881155 + Ar -3.65782753722175302 19.7829061761924159 -11.8161510229542408 + Ar 1.49729450944005649 -5.39289977250827679 1.92445849672255198 + Ar 18.5861605633917577 3.00868366398259690 2.06440131010935168 + Ar 6.20730767975507014 -9.47418398815358032 5.54930507752316249 + Ar 3.65054837888884753 3.43181054126032858 -4.31160813615129435 + Ar 2.67862616463048520 2.29300605146530545 5.98502962150055051 + Ar 24.5113122275150914 4.00733170976478448 13.1412501215423774 + Ar -0.600233262008137092 3.62825631372324597 6.38411284716526772 &END COORD &TOPOLOGY &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT argon_GENPOT - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 100 - TIMESTEP 5. - TEMPERATURE 85.0 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-5/argon_GENPOT_fcc-ql.inp b/tests/Fist/regtest-5/argon_GENPOT_fcc-ql.inp index 463a9b9f6a..3921574c54 100644 --- a/tests/Fist/regtest-5/argon_GENPOT_fcc-ql.inp +++ b/tests/Fist/regtest-5/argon_GENPOT_fcc-ql.inp @@ -1,21 +1,55 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT argon_GENPOT_fcc-ql + RUN_TYPE md +&END GLOBAL + +&MOTION + &FREE_ENERGY + METHOD METADYN + &METADYN + DO_HILLS + NT_HILLS 1 + WW 5.0e-3 + &METAVAR + COLVAR 1 + SCALE .12 + &END METAVAR + &PRINT + &COLVAR + FILENAME test.colvar + &END COLVAR + &HILLS + FILENAME test.hills + &END HILLS + &END PRINT + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVE + STEPS 20 + TIMESTEP 5. + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &NONBONDED - &GENPOT - atoms Ar Ar - FUNCTION 4.0*A*((S/x)^12) - PARAMETERS A S - VALUES 3.7938446209757681E-04 6.4345174860018615 - VARIABLES x - RCUT 7.6 - &END GENPOT - &END NONBONDED &CHARGE ATOM Ar CHARGE 0.0 &END CHARGE + &NONBONDED + &GENPOT + ATOMS Ar Ar + FUNCTION 4.0*A*((S/x)^12) + PARAMETERS A S + RCUT 7.6 + VALUES 3.7938446209757681E-04 6.4345174860018615 + VARIABLES x + &END GENPOT + &END NONBONDED &END FORCEFIELD &POISSON &EWALD @@ -27,122 +61,9 @@ &CELL ABC 15.2368 15.2368 15.2368 &END CELL - &COORD -Ar -7.6184000969 -7.6184000969 -7.6184000969 -Ar -5.0789333979 -5.0789333979 -7.6184000969 -Ar -5.0789333979 -7.6184000969 -5.0789333979 -Ar -7.6184000969 -5.0789333979 -5.0789333979 -Ar -7.6184000969 -7.6184000969 -2.5394666990 -Ar -5.0789333979 -5.0789333979 -2.5394666990 -Ar -5.0789333979 -7.6184000969 0.0000000000 -Ar -7.6184000969 -5.0789333979 0.0000000000 -Ar -7.6184000969 -7.6184000969 2.5394666990 -Ar -5.0789333979 -5.0789333979 2.5394666990 -Ar -5.0789333979 -7.6184000969 5.0789333979 -Ar -7.6184000969 -5.0789333979 5.0789333979 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-2.5394666990 5.0789333979 + Ar 2.5394666990 0.0000000000 5.0789333979 + Ar 2.5394666990 2.5394666990 -7.6184000969 + Ar 5.0789333979 5.0789333979 -7.6184000969 + Ar 5.0789333979 2.5394666990 -5.0789333979 + Ar 2.5394666990 5.0789333979 -5.0789333979 + Ar 2.5394666990 2.5394666990 -2.5394666990 + Ar 5.0789333979 5.0789333979 -2.5394666990 + Ar 5.0789333979 2.5394666990 0.0000000000 + Ar 2.5394666990 5.0789333979 0.0000000000 + Ar 2.5394666990 2.5394666990 2.5394666990 + Ar 5.0789333979 5.0789333979 2.5394666990 + Ar 5.0789333979 2.5394666990 5.0789333979 + Ar 2.5394666990 5.0789333979 5.0789333979 + &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT argon_GENPOT_fcc-ql - RUN_TYPE md - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &FREE_ENERGY - METHOD METADYN - &METADYN - DO_HILLS - NT_HILLS 1 - WW 5.0e-3 - &PRINT - &COLVAR - FILENAME test.colvar - &END COLVAR - &HILLS - FILENAME test.hills - &END HILLS - &END PRINT - &METAVAR - COLVAR 1 - SCALE .12 - &END METAVAR - &END METADYN - &END FREE_ENERGY - &MD - ENSEMBLE NVE - STEPS 20 - TIMESTEP 5. - &END MD -&END MOTION diff --git a/tests/Fist/regtest-5/liquid.inp b/tests/Fist/regtest-5/liquid.inp index a43988d78b..b6851a4921 100644 --- a/tests/Fist/regtest-5/liquid.inp +++ b/tests/Fist/regtest-5/liquid.inp @@ -1,788 +1,790 @@ -&FORCE_EVAL - METHOD FIST - &MM - &FORCEFIELD - PARM_FILE_NAME ../sample_pot/acn.pot - PARMTYPE CHM - &SPLINE - EMAX_SPLINE 1000.0 - &END - &CHARGE - ATOM YC -CHARGE 0.48 - &END CHARGE - &CHARGE - ATOM CT -CHARGE -0.48 - &END CHARGE - &CHARGE - ATOM YN -CHARGE -0.531 - &END CHARGE - &CHARGE - ATOM HC -CHARGE 0.177 - &END CHARGE - &CHARGE - ATOM TI -CHARGE 2.0824117312 - &END CHARGE - &CHARGE - ATOM O -CHARGE -1.04121 - &END CHARGE - &BOND - ATOMS HC CT - KIND QUARTIC - K 0.3296890432 -0.5218235500 0.4290887413 - R0 2.0715 - &END BOND - &NONBONDED - &LENNARD-JONES - atoms HC O - EPSILON 3.0923 - SIGMA 2.9048921595 - RCUT 11.4 - &END LENNARD-JONES - &LENNARD-JONES - atoms HC Ti - EPSILON 1.03869 - SIGMA 2.6129375740 - RCUT 11.4 - &END LENNARD-JONES - &LENNARD-JONES - atoms YC O - EPSILON 1.20623 - SIGMA 4.4230034810 - RCUT 11.4 - &END LENNARD-JONES - &LENNARD-JONES - atoms YC Ti - EPSILON 2.97184 - SIGMA 2.6734175168 - RCUT 11.4 - &END LENNARD-JONES - &LENNARD-JONES - atoms YN O - EPSILON 1.47088 - SIGMA 4.3028848872 - RCUT 11.4 - &END LENNARD-JONES - &LENNARD-JONES - atoms YN Ti - EPSILON 0.352899 - SIGMA 4.1319025644 - RCUT 11.4 - &END LENNARD-JONES - &LENNARD-JONES - atoms CT O - EPSILON 2.93582 - SIGMA 1.6818063234 - RCUT 11.4 - &END LENNARD-JONES - &LENNARD-JONES - atoms CT Ti - EPSILON 3.65529 - SIGMA 4.1347358579 - RCUT 11.4 - &END LENNARD-JONES - &WILLIAMS - atoms TI O - A 10614100 - B 3.54295 - C 12034 - RCUT 9.0 - &END WILLIAMS - &WILLIAMS - atoms O O - A 1054820 - B 2.00486 - C 8449.8 - RCUT 9.0 - &END WILLIAMS - &WILLIAMS - atoms Ti Ti - A 28611619 - B 2.68229 - C 14446200 - RCUT 9.0 - &END WILLIAMS - &END NONBONDED - &END FORCEFIELD - &POISSON - &EWALD - 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-4.9338383317471148E+00 1.7900362987717358E+01 ACN -YN 1.4604497355546924E+01 -5.6314224652306981E+00 1.8427758941256705E+01 ACN -HC 1.7378331824618545E+01 -4.5024458858249679E+00 1.8872643817415849E+01 ACN -HC 1.7727622170502144E+01 -5.7602349823711325E+00 1.7645895051129148E+01 ACN -HC 1.7196204469578809E+01 -4.2303362841274952E+00 1.7082814776699010E+01 ACN -YC 6.8432633882196230E+00 -9.0921514589386394E+00 1.4340123083078401E+01 ACN -CT 6.4087633007543783E+00 -8.3433112507771767E+00 1.3235960390621040E+01 ACN -YN 7.1534108207684612E+00 -9.7393259733362374E+00 1.5258583967508756E+01 ACN -HC 6.0466526570205366E+00 -9.0277689152933362E+00 1.2449089227233472E+01 ACN -HC 7.2478791773693967E+00 -7.7983726883766966E+00 1.2774526022546944E+01 ACN -HC 5.5815337700326779E+00 -7.6328364432132290E+00 1.3467163516506638E+01 ACN -YC 5.1689468052142722E+00 1.1588744267391911E+01 2.7817810177270811E+01 ACN -CT 4.6091121952997058E+00 1.2624292140137740E+01 2.6908332529392951E+01 ACN -YN 5.5812077643953053E+00 1.0696389368198567E+01 2.8481399987202074E+01 ACN -HC 5.0817828594168724E+00 1.3577452234971416E+01 2.7195733692355773E+01 ACN -HC 3.5621430506401199E+00 1.2595159319661189E+01 2.7028495367180341E+01 ACN -HC 4.9104853358008098E+00 1.2296750774155697E+01 2.5939113938477572E+01 ACN - &END COORD - &KIND YC - ELEMENT C - &END KIND - &KIND YN - ELEMENT N - &END KIND - &KIND HC - ELEMENT H - &END KIND - &KIND CT - ELEMENT C - &END KIND - &PRINT - &TOPOLOGY_INFO - UTIL_INFO - &END - &END - &END SUBSYS -&END FORCE_EVAL &GLOBAL + PRINT_LEVEL LOW PROJECT liquid RUN_TYPE MD - PRINT_LEVEL LOW &END GLOBAL + &MOTION - &MD + &MD ENSEMBLE nve STEPS 30 - TIMESTEP 0.5 TEMPERATURE 300 - &END MD - &PRINT + TIMESTEP 0.5 + &END MD + &PRINT &TRAJECTORY &EACH MD 4 - &END - &END - &END + &END EACH + &END TRAJECTORY + &END PRINT &END MOTION + +&FORCE_EVAL + METHOD FIST + &MM + &FORCEFIELD + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/acn.pot + &BOND + ATOMS HC CT + K 0.3296890432 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2.5870257609842628E+01 ACN + HC -5.1923850701427154E+00 3.7548472571508542E+00 2.6619167061853478E+01 ACN + HC -5.5239893013577266E+00 2.7524559571222533E+00 2.7939634086639259E+01 ACN + HC -6.3738498390952403E+00 2.5352914489434397E+00 2.6295095560999837E+01 ACN + YC 1.2914092913375947E+01 1.6760919480570107E+00 2.7868236752631642E+01 ACN + CT 1.2934482254550225E+01 2.8357518422083006E+00 2.6951535617135388E+01 ACN + YN 1.3040327986305643E+01 8.0717890176292184E-01 2.8639328945072297E+01 ACN + HC 1.3594685165904099E+01 3.6470791127743696E+00 2.7274583697609440E+01 ACN + HC 1.3025952419122360E+01 2.3744867145732500E+00 2.5984323055657221E+01 ACN + HC 1.1945281764175698E+01 3.2322390128527854E+00 2.7124065137177201E+01 ACN + YC 1.3252202367206676E+01 -1.1247575454663499E+00 2.0208667601170877E+01 ACN + CT 1.3369880835316851E+01 -2.3983571547106011E+00 1.9503928194676742E+01 ACN + YN 1.3233364519639698E+01 -1.5889620160597465E-01 2.0859990740392472E+01 ACN + HC 1.3714531163000521E+01 -2.3218620955205913E+00 1.8461181816911441E+01 ACN + HC 1.3979597530348869E+01 -3.1453069587109415E+00 2.0011148337220870E+01 ACN + HC 1.2374801148868119E+01 -2.8451492007258188E+00 1.9495349099779936E+01 ACN + YC -1.0934514540519159E-01 -2.7387807936911730E+00 2.9229850054946871E+00 ACN + CT -3.5534818257915629E-01 -3.6539263504041264E+00 4.0358578815799167E+00 ACN + YN 4.8059333051833665E-02 -1.9100462253884694E+00 2.1075829172147085E+00 ACN + HC 6.1526313216115625E-01 -4.1692489320517128E+00 4.2834891818547378E+00 ACN + HC -7.5245230457185708E-01 -3.1797070598674946E+00 4.9885907735459778E+00 ACN + HC -9.5870223851521463E-01 -4.5169778555242273E+00 3.6582746732419822E+00 ACN + YC 8.6340955741183656E+00 -4.9139246735003477E+00 2.2527741150615171E+01 ACN + CT 8.4656272765970524E+00 -6.2030152299985106E+00 2.3242991891492768E+01 ACN + YN 8.9128327986308875E+00 -3.9746105117860213E+00 2.1888554647436049E+01 ACN + HC 7.6046015440657495E+00 -6.7508037127645011E+00 2.2842149045888533E+01 ACN + HC 9.4257652646150731E+00 -6.7402176303914096E+00 2.3127424579651677E+01 ACN + HC 8.2546082133677707E+00 -6.0421563055715550E+00 2.4307967132838762E+01 ACN + YC 1.1731724751330683E+01 5.4076959666930744E+00 2.4538662371090386E+01 ACN + CT 1.2761532081350756E+01 5.0542996635077904E+00 2.3542149845927607E+01 ACN + YN 1.0880807937672719E+01 5.6177018457230625E+00 2.5297113667272594E+01 ACN + HC 1.2446911045010403E+01 5.3414540885838884E+00 2.2523766314539756E+01 ACN + HC 1.3750071592477797E+01 5.5148444747674352E+00 2.3698858370434081E+01 ACN + HC 1.2888748774080003E+01 3.9584317134629075E+00 2.3590319261562804E+01 ACN + YC 1.0803077653653389E+01 6.8709420783390218E+00 2.8035602370023970E+01 ACN + CT 1.0624061297327135E+01 8.0175860558021252E+00 2.7083746383576521E+01 ACN + YN 1.0992181850392292E+01 5.9076333844614881E+00 2.8704626454661664E+01 ACN + HC 1.1011698418378188E+01 8.8462945449409016E+00 2.7654604269045489E+01 ACN + HC 1.1195782280379687E+01 8.0459641602926482E+00 2.6159399378113822E+01 ACN + HC 9.5998170534636440E+00 8.3209654836872353E+00 2.6805227935894052E+01 ACN + YC 1.4863114225917991E+01 6.7796513989894605E+00 2.7901601276838409E+01 ACN + CT 1.4623627693372772E+01 7.7030033907843052E+00 2.6820578439457893E+01 ACN + YN 1.4967768995717382E+01 6.0442198497795951E+00 2.8787750468940697E+01 ACN + HC 1.5297325266455752E+01 7.4505870176852049E+00 2.5984494458387847E+01 ACN + HC 1.3558989427672323E+01 7.5294818825518188E+00 2.6575085741345060E+01 ACN + HC 1.4742208267440532E+01 8.7305310080486631E+00 2.7246079668245908E+01 ACN + YC 1.9349623269155003E+01 2.6070240090950620E+00 1.4806551426854778E+01 ACN + CT 2.0272488600518852E+01 3.5415931890038816E+00 1.4217760614927139E+01 ACN + YN 1.8672510123402251E+01 1.8528953491474449E+00 1.5360268864235030E+01 ACN + HC 1.9881592774424465E+01 3.9823759182823513E+00 1.3299121487844454E+01 ACN + HC 2.0551293886396529E+01 4.3958114004528079E+00 1.4851755623476665E+01 ACN + HC 2.1178184036647234E+01 3.0072295224622554E+00 1.3869710204355716E+01 ACN + YC 6.3344652745529411E+00 -5.3492747834196601E+00 1.8783503714703485E+01 ACN + CT 7.2681715415533006E+00 -4.2631134189108808E+00 1.8654237492643407E+01 ACN + YN 5.5547334108739976E+00 -6.2138430527413586E+00 1.8799548311519725E+01 ACN + HC 6.8133976344563107E+00 -3.2792988797389340E+00 1.8504786958937618E+01 ACN + HC 7.9763085944239123E+00 -4.4704496336918700E+00 1.7837000394739292E+01 ACN + HC 7.8974591272862744E+00 -4.2030454039781233E+00 1.9528197245477269E+01 ACN + YC 1.5528238452994650E+01 1.2695992343198290E+01 2.0730467051323156E+01 ACN + CT 1.5878299407579270E+01 1.1813047694189899E+01 1.9573280467291955E+01 ACN + YN 1.5408942224663805E+01 1.3339531086150634E+01 2.1682933066955339E+01 ACN + HC 1.5830798455208107E+01 1.0770947064181165E+01 1.9863021886410838E+01 ACN + HC 1.5119128673575016E+01 1.1913060894671128E+01 1.8815949481883120E+01 ACN + HC 1.6870108971732972E+01 1.2045548194540531E+01 1.9177249286675707E+01 ACN + YC 1.0829154869508633E+01 3.8284945013324428E-01 2.3484043953557283E+01 ACN + CT 1.0568406391638881E+01 -1.0235708745347074E+00 2.3277851651454441E+01 ACN + YN 1.1248474114395826E+01 1.4435438500915405E+00 2.3717268987274981E+01 ACN + HC 9.8844467959471771E+00 -1.4487465478951205E+00 2.4023521752947801E+01 ACN + HC 1.0193707268993554E+01 -1.1778637518249582E+00 2.2276662141166319E+01 ACN + HC 1.1547692718380080E+01 -1.5385840357205027E+00 2.3305149495109539E+01 ACN + YC 9.4538474617570127E+00 -4.8443642788694135E+00 1.4695277343858043E+01 ACN + CT 9.4547142934315307E+00 -5.9986203406582721E+00 1.3830487555065298E+01 ACN + YN 9.6053511454238709E+00 -3.9258577478512069E+00 1.5423448229878844E+01 ACN + HC 1.0398762940316608E+01 -6.0132582971486048E+00 1.3292043391872619E+01 ACN + HC 9.3088106215987914E+00 -6.9011464203959791E+00 1.4438604135202540E+01 ACN + HC 8.6320044965341918E+00 -5.8868700167248100E+00 1.3120799316641437E+01 ACN + YC 1.6782158449369888E+00 5.7279590828055662E+00 2.0475198521926490E+01 ACN + CT 1.9585830090624397E+00 7.0259493792100267E+00 2.1078162159686741E+01 ACN + YN 1.5173085240481643E+00 4.6554546306747877E+00 2.0052185379937253E+01 ACN + HC 1.0686524722607815E+00 7.6857138186638778E+00 2.1011495201988801E+01 ACN + HC 2.1626364304502306E+00 6.8045823468153879E+00 2.2154187602396039E+01 ACN + HC 2.7602212712464200E+00 7.6204560065289133E+00 2.0618357904378406E+01 ACN + YC 1.7837945189572832E+01 6.2004098724960963E+00 2.3298029720795878E+01 ACN + CT 1.7227995138620837E+01 6.2866836763037890E+00 2.1970828558179061E+01 ACN + YN 1.8371759378516547E+01 6.2131043531657175E+00 2.4310964989046060E+01 ACN + HC 1.7715727857288556E+01 7.1370540879211903E+00 2.1415022570234310E+01 ACN + HC 1.7462554257417040E+01 5.3296134239992465E+00 2.1435458665562493E+01 ACN + HC 1.6154098841894367E+01 6.3012839542136083E+00 2.2022923490182404E+01 ACN + YC 1.5689389122321741E+01 -5.3492314140564146E+00 1.8103466504031932E+01 ACN + CT 1.7070333097700164E+01 -4.9338383317471148E+00 1.7900362987717358E+01 ACN + YN 1.4604497355546924E+01 -5.6314224652306981E+00 1.8427758941256705E+01 ACN + HC 1.7378331824618545E+01 -4.5024458858249679E+00 1.8872643817415849E+01 ACN + HC 1.7727622170502144E+01 -5.7602349823711325E+00 1.7645895051129148E+01 ACN + HC 1.7196204469578809E+01 -4.2303362841274952E+00 1.7082814776699010E+01 ACN + YC 6.8432633882196230E+00 -9.0921514589386394E+00 1.4340123083078401E+01 ACN + CT 6.4087633007543783E+00 -8.3433112507771767E+00 1.3235960390621040E+01 ACN + YN 7.1534108207684612E+00 -9.7393259733362374E+00 1.5258583967508756E+01 ACN + HC 6.0466526570205366E+00 -9.0277689152933362E+00 1.2449089227233472E+01 ACN + HC 7.2478791773693967E+00 -7.7983726883766966E+00 1.2774526022546944E+01 ACN + HC 5.5815337700326779E+00 -7.6328364432132290E+00 1.3467163516506638E+01 ACN + YC 5.1689468052142722E+00 1.1588744267391911E+01 2.7817810177270811E+01 ACN + CT 4.6091121952997058E+00 1.2624292140137740E+01 2.6908332529392951E+01 ACN + YN 5.5812077643953053E+00 1.0696389368198567E+01 2.8481399987202074E+01 ACN + HC 5.0817828594168724E+00 1.3577452234971416E+01 2.7195733692355773E+01 ACN + HC 3.5621430506401199E+00 1.2595159319661189E+01 2.7028495367180341E+01 ACN + HC 4.9104853358008098E+00 1.2296750774155697E+01 2.5939113938477572E+01 ACN + &END COORD + &KIND YC + ELEMENT C + &END KIND + &KIND YN + ELEMENT N + &END KIND + &KIND HC + ELEMENT H + &END KIND + &KIND CT + ELEMENT C + &END KIND + &PRINT + &TOPOLOGY_INFO + UTIL_INFO + &END TOPOLOGY_INFO + &END PRINT + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-5/phenobenz.inp b/tests/Fist/regtest-5/phenobenz.inp index 7b158f8842..c912af9894 100644 --- a/tests/Fist/regtest-5/phenobenz.inp +++ b/tests/Fist/regtest-5/phenobenz.inp @@ -1,59 +1,84 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT phenobenz + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD + &PRINT + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY OFF + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/par_all27_prot_lipid.pot - parmtype CHM - &spline - rcut_nb 9.0 - &end - &bond - atoms C H + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/par_all27_prot_lipid.pot + &BEND + ATOMS C C H + K 0.01 + THETA0 [deg] 120.0 + &END BEND + &BEND + ATOMS C C C + K 0.01 + THETA0 [deg] 120.0 + &END BEND + &BEND + ATOMS C C O + K 0.01 + THETA0 [deg] 120.0 + &END BEND + &BEND + ATOMS H O C + K 0.01 + THETA0 [deg] 120.0 + &END BEND + &BOND + ATOMS C H K 0.1 R0 [angstrom] 1.1 - &end - &bond - atoms O H + &END BOND + &BOND + ATOMS O H K 0.1 R0 [angstrom] 1.0 - &end - &bend - atoms C C H - K 0.01 - THETA0 [deg] 120.0 - &end - &bend - atoms C C C - K 0.01 - THETA0 [deg] 120.0 - &end - &bend - atoms C C O - K 0.01 - THETA0 [deg] 120.0 - &end - &bend - atoms H O C - K 0.01 - THETA0 [deg] 120.0 - &end - &charge - atom h - charge 0.0 - &end - &charge - atom o - charge 0.0 - &end - &charge - atom c - charge 0.0 - &end + &END BOND + &CHARGE + ATOM h + CHARGE 0.0 + &END CHARGE + &CHARGE + ATOM o + CHARGE 0.0 + &END CHARGE + &CHARGE + ATOM c + CHARGE 0.0 + &END CHARGE + &SPLINE + RCUT_NB 9.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .4 + EWALD_TYPE spme GMAX 27 O_SPLINE 4 &END EWALD @@ -64,89 +89,66 @@ ABC 20.0 20.0 20.0 &END CELL &COORD - H 0.000 -2.462 4.000 X - C 1.200 0.693 0.000 X - H 2.132 1.231 4.000 X - C 0.000 1.386 0.000 X - H 2.124 0.813 10.000 X - H -2.111 -1.690 10.000 X - C 1.200 -0.693 0.000 X - C 0.000 0.934 10.000 X - H 2.132 -1.231 4.000 X - C -1.200 0.693 4.000 X - H 2.132 1.231 0.000 X - C 0.000 -1.386 0.000 X - H -2.132 1.231 0.000 X - C 0.000 -1.386 4.000 X - H 0.000 -2.462 0.000 X - O 0.049 2.286 10.000 X - H -2.132 -1.231 4.000 X - C 0.000 0.934 14.000 X - C -1.200 -0.693 0.000 X - H 2.149 -1.656 14.000 X - O 0.049 2.286 14.000 X - H 0.000 2.462 0.000 X - H 0.028 -2.919 14.000 X - C 0.019 -1.844 14.000 X - H -0.825 2.652 10.000 X - C 1.200 -0.693 4.000 X - C 1.210 -1.131 10.000 X - H 2.132 -1.231 0.000 X - H -2.132 1.231 4.000 X - C 0.019 -1.844 10.000 X - C 0.000 1.386 4.000 X - C -1.195 0.234 10.000 X - H 0.028 -2.919 10.000 X - C 1.210 -1.131 14.000 X - C -1.179 -1.153 14.000 X - H -2.133 0.765 10.000 X - H -2.132 -1.231 0.000 X - H 2.124 0.813 14.000 X - H 2.149 -1.656 10.000 X - C -1.179 -1.153 10.000 X - H -2.111 -1.690 14.000 X - C -1.200 0.693 0.000 X - H 0.000 2.462 4.000 X - C 1.209 0.251 10.000 X - C -1.200 -0.693 4.000 X - C 1.209 0.251 14.000 X - C 1.200 0.693 4.000 X - C -1.195 0.234 14.000 X - H -2.133 0.765 14.000 X - H -0.825 2.652 14.000 X + H 0.000 -2.462 4.000 X + C 1.200 0.693 0.000 X + H 2.132 1.231 4.000 X + C 0.000 1.386 0.000 X + H 2.124 0.813 10.000 X + H -2.111 -1.690 10.000 X + C 1.200 -0.693 0.000 X + C 0.000 0.934 10.000 X + H 2.132 -1.231 4.000 X + C -1.200 0.693 4.000 X + H 2.132 1.231 0.000 X + C 0.000 -1.386 0.000 X + H -2.132 1.231 0.000 X + C 0.000 -1.386 4.000 X + H 0.000 -2.462 0.000 X + O 0.049 2.286 10.000 X + H -2.132 -1.231 4.000 X + C 0.000 0.934 14.000 X + C -1.200 -0.693 0.000 X + H 2.149 -1.656 14.000 X + O 0.049 2.286 14.000 X + H 0.000 2.462 0.000 X + H 0.028 -2.919 14.000 X + C 0.019 -1.844 14.000 X + H -0.825 2.652 10.000 X + C 1.200 -0.693 4.000 X + C 1.210 -1.131 10.000 X + H 2.132 -1.231 0.000 X + H -2.132 1.231 4.000 X + C 0.019 -1.844 10.000 X + C 0.000 1.386 4.000 X + C -1.195 0.234 10.000 X + H 0.028 -2.919 10.000 X + C 1.210 -1.131 14.000 X + C -1.179 -1.153 14.000 X + H -2.133 0.765 10.000 X + H -2.132 -1.231 0.000 X + H 2.124 0.813 14.000 X + H 2.149 -1.656 10.000 X + C -1.179 -1.153 10.000 X + H -2.111 -1.690 14.000 X + C -1.200 0.693 0.000 X + H 0.000 2.462 4.000 X + C 1.209 0.251 10.000 X + C -1.200 -0.693 4.000 X + C 1.209 0.251 14.000 X + C 1.200 0.693 4.000 X + C -1.195 0.234 14.000 X + H -2.133 0.765 14.000 X + H -0.825 2.652 14.000 X &END COORD &TOPOLOGY &DUMP_PDB - &END + &END DUMP_PDB &DUMP_PSF - &END + &END DUMP_PSF &GENERATE CREATE_MOLECULES REORDER - &END + &END GENERATE &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT phenobenz - PRINT_LEVEL LOW - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD - &PRINT - &RESTART OFF - &END - &RESTART_HISTORY OFF - &END - &TRAJECTORY OFF - &END - &VELOCITIES OFF - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-5/wat125.inp b/tests/Fist/regtest-5/wat125.inp index 35f6d57807..15978ca5c6 100644 --- a/tests/Fist/regtest-5/wat125.inp +++ b/tests/Fist/regtest-5/wat125.inp @@ -1,12 +1,24 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT wat125 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 1.0 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/wat125.pot - parmtype CHM - &spline - EMAX_SPLINE 1.0 - &end + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/wat125.pot &CHARGE ATOM 62 CHARGE -0.8476 @@ -15,11 +27,14 @@ ATOM 3 CHARGE 0.4238 &END CHARGE + &SPLINE + EMAX_SPLINE 1.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 O_SPLINE 6 &END EWALD @@ -29,34 +44,21 @@ &CELL ABC 15.0 15.0 15.0 &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/wat125.xyz - COORDINATE XYZ - CONNECTIVITY PSF - CONN_FILE_NAME ../sample_psf/wat125.psf - &DUMP_PDB - &END - &DUMP_PSF - &END - &END TOPOLOGY &KIND 62 ELEMENT O - &END - &KIND 3 + &END KIND + &KIND 3 ELEMENT H - &END + &END KIND + &TOPOLOGY + CONNECTIVITY PSF + CONN_FILE_NAME ../sample_psf/wat125.psf + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/wat125.xyz + &DUMP_PDB + &END DUMP_PDB + &DUMP_PSF + &END DUMP_PSF + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT wat125 - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 1.0 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-5/wat125_Tanneal.inp b/tests/Fist/regtest-5/wat125_Tanneal.inp index 72f91fc22b..f0cf1d5b05 100644 --- a/tests/Fist/regtest-5/wat125_Tanneal.inp +++ b/tests/Fist/regtest-5/wat125_Tanneal.inp @@ -1,12 +1,36 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT wat125_Tanneal + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE LANGEVIN + STEPS 10 + TEMPERATURE 298 + TEMPERATURE_ANNEALING 0.65 + TIMESTEP 1.0 + &LANGEVIN + GAMMA 0.1 + &END LANGEVIN + &PRINT + &PROGRAM_RUN_INFO + ADD_LAST SYMBOLIC + &EACH + MD 1000 + &END EACH + &END PROGRAM_RUN_INFO + &END PRINT + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/wat125.pot - parmtype CHM - &spline - EMAX_SPLINE 1.0 - &end + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/wat125.pot &CHARGE ATOM 62 CHARGE -0.8476 @@ -15,11 +39,14 @@ ATOM 3 CHARGE 0.4238 &END CHARGE + &SPLINE + EMAX_SPLINE 1.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 O_SPLINE 6 &END EWALD @@ -30,46 +57,21 @@ &CELL ABC 15.0 15.0 15.0 &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/wat125.xyz - COORDINATE XYZ - CONNECTIVITY PSF - CONN_FILE_NAME ../sample_psf/wat125.psf - &DUMP_PDB - &END - &DUMP_PSF - &END - &END TOPOLOGY &KIND 62 ELEMENT O - &END - &KIND 3 + &END KIND + &KIND 3 ELEMENT H - &END + &END KIND + &TOPOLOGY + CONNECTIVITY PSF + CONN_FILE_NAME ../sample_psf/wat125.psf + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/wat125.xyz + &DUMP_PDB + &END DUMP_PDB + &DUMP_PSF + &END DUMP_PSF + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT wat125_Tanneal - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE LANGEVIN - STEPS 10 - TIMESTEP 1.0 - TEMPERATURE 298 - TEMPERATURE_ANNEALING 0.65 - &LANGEVIN - GAMMA 0.1 - &END LANGEVIN - &PRINT - &PROGRAM_RUN_INFO - ADD_LAST SYMBOLIC - &EACH - MD 1000 - &END - &END - &END PRINT - &END MD -&END MOTION diff --git a/tests/Fist/regtest-5/wat125_Tanneal_restart.inp b/tests/Fist/regtest-5/wat125_Tanneal_restart.inp index 462cbd75ed..6199e646fa 100644 --- a/tests/Fist/regtest-5/wat125_Tanneal_restart.inp +++ b/tests/Fist/regtest-5/wat125_Tanneal_restart.inp @@ -1,12 +1,41 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT wat125_Tanneal + RUN_TYPE MD +&END GLOBAL + +&EXT_RESTART + RESTART_FILE_NAME wat125_Tanneal-1.restart + RESTART_TEMPERATURE_ANNEALING T +&END EXT_RESTART + +&MOTION + &MD + ENSEMBLE LANGEVIN + STEPS 10 + TEMPERATURE 298 + TEMPERATURE_ANNEALING 1.10 + TIMESTEP 1.0 + &LANGEVIN + GAMMA 0.1 + &END LANGEVIN + &PRINT + &PROGRAM_RUN_INFO + ADD_LAST SYMBOLIC + &EACH + MD 1000 + &END EACH + &END PROGRAM_RUN_INFO + &END PRINT + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/wat125.pot - parmtype CHM - &spline - EMAX_SPLINE 1.0 - &end + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/wat125.pot &CHARGE ATOM 62 CHARGE -0.8476 @@ -15,11 +44,14 @@ ATOM 3 CHARGE 0.4238 &END CHARGE + &SPLINE + EMAX_SPLINE 1.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 O_SPLINE 6 &END EWALD @@ -30,50 +62,21 @@ &CELL ABC 15.0 15.0 15.0 &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/wat125.xyz - COORDINATE XYZ - CONNECTIVITY PSF - CONN_FILE_NAME ../sample_psf/wat125.psf - &DUMP_PDB - &END - &DUMP_PSF - &END - &END TOPOLOGY &KIND 62 ELEMENT O - &END - &KIND 3 + &END KIND + &KIND 3 ELEMENT H - &END + &END KIND + &TOPOLOGY + CONNECTIVITY PSF + CONN_FILE_NAME ../sample_psf/wat125.psf + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/wat125.xyz + &DUMP_PDB + &END DUMP_PDB + &DUMP_PSF + &END DUMP_PSF + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT wat125_Tanneal - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE LANGEVIN - STEPS 10 - TIMESTEP 1.0 - TEMPERATURE 298 - TEMPERATURE_ANNEALING 1.10 - &LANGEVIN - GAMMA 0.1 - &END LANGEVIN - &PRINT - &PROGRAM_RUN_INFO - ADD_LAST SYMBOLIC - &EACH - MD 1000 - &END - &END - &END PRINT - &END MD -&END MOTION -&EXT_RESTART - RESTART_FILE_NAME wat125_Tanneal-1.restart - RESTART_TEMPERATURE_ANNEALING T -&END EXT_RESTART diff --git a/tests/Fist/regtest-5/water_reord.inp b/tests/Fist/regtest-5/water_reord.inp index d6d9f9a906..4220b56612 100644 --- a/tests/Fist/regtest-5/water_reord.inp +++ b/tests/Fist/regtest-5/water_reord.inp @@ -1,9 +1,23 @@ +&GLOBAL + PROJECT water_reord + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -15,8 +29,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE pme ALPHA .44 + EWALD_TYPE pme NS_MAX 25 &END EWALD &END POISSON @@ -25,29 +39,17 @@ &CELL ABC 24.955 24.955 24.955 &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_2s.pdb - COORDINATE pdb - &GENERATE - REORDER - &END - &END TOPOLOGY &PRINT - &TOPOLOGY_INFO - UTIL_INFO - &END - &END + &TOPOLOGY_INFO + UTIL_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_2s.pdb + &GENERATE + REORDER + &END GENERATE + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_reord - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-5/water_tip4p.inp b/tests/Fist/regtest-5/water_tip4p.inp index d9e38c15c6..413ebb90bf 100644 --- a/tests/Fist/regtest-5/water_tip4p.inp +++ b/tests/Fist/regtest-5/water_tip4p.inp @@ -1,133 +1,139 @@ +&GLOBAL + PROJECT water_tip4p + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.89035 1.89035 3.0869 + INTERMOLECULAR FALSE + MOLECULE 1 + &END G3X3 + &VIRTUAL_SITE + ATOMS 4 2 1 3 + INTERMOLECULAR FALSE + MOLECULE 1 + PARAMETERS 0.128012065 0.128012065 + &END VIRTUAL_SITE + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 200 + TEMPERATURE 100 + TIMESTEP 1.0 + &END MD + &PRINT + &FORCES ON + FORMAT XYZ + &EACH + MD 2 + &END EACH + &END FORCES + &VELOCITIES ON + FORMAT XYZ + &EACH + MD 2 + &END EACH + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &SPLINE - EMAX_SPLINE 1000000.0 - RCUT_NB 12.0 - &END SPLINE -!GROMACS parms -![ atomtypes ] -!; full atom descriptions are available in ffoplsaa.atp -!; name bond_type mass charge ptype sigma epsilon -! opls_113 OW 15.99940 0.000 A 3.15365e-01 6.48520e-01 -! opls_114 HW 1.00800 0.520 A 0.00000e+00 0.00000e+00 -! opls_115 MW 0.00000 -1.040 D 0.00000e+00 0.00000e+00 -! -![ bondtypes ] -!; i j func b0 kb -! OW HW 1 0.09572 502080.0 ; For TIP4F Water - wlj 1/98 -! OW LP 1 0.01750 753120.0 ; -idem- -! -![ angletypes ] -!; i j k func th0 cth -! HW OW HW 1 109.500 627.600 ; For TIP4F Water - wj 1/98 -! HW OW LP 1 54.750 418.400 ; For TIP4F Water - wj 1/98 + !GROMACS parms + ![ atomtypes ] + !; full atom descriptions are available in ffoplsaa.atp + !; name bond_type mass charge ptype sigma epsilon + ! opls_113 OW 15.99940 0.000 A 3.15365e-01 6.48520e-01 + ! opls_114 HW 1.00800 0.520 A 0.00000e+00 0.00000e+00 + ! opls_115 MW 0.00000 -1.040 D 0.00000e+00 0.00000e+00 + ! + ![ bondtypes ] + !; i j func b0 kb + ! OW HW 1 0.09572 502080.0 ; For TIP4F Water - wlj 1/98 + ! OW LP 1 0.01750 753120.0 ; -idem- + ! + ![ angletypes ] + !; i j k func th0 cth + ! HW OW HW 1 109.500 627.600 ; For TIP4F Water - wj 1/98 + ! HW OW LP 1 54.750 418.400 ; For TIP4F Water - wj 1/98 &BEND - ATOMS HW OW HW - THETA0 [deg] 109.500 + ATOMS HW OW HW !K [rad^2kjmol] 627.600 - K [rad^2kjmol] 0.000 - KIND G87 + K [rad^2kjmol] 0.000 + KIND G87 + THETA0 [deg] 109.500 &END BEND &BEND - ATOMS HW OW MW - THETA0 [deg] 54.750 + ATOMS HW OW MW !K [rad^2kjmol] 418.400 - K [rad^2kjmol] 0.000 - KIND G87 + K [rad^2kjmol] 0.000 + KIND G87 + THETA0 [deg] 54.750 &END BEND &BEND - ATOMS MW HW OW - THETA0 [deg] 109.500 - K [rad^2kjmol] 0.000 - KIND G87 + ATOMS MW HW OW + K [rad^2kjmol] 0.000 + KIND G87 + THETA0 [deg] 109.500 &END BEND &BEND - ATOMS MW HW HW - THETA0 [deg] 109.500 - K [rad^2kjmol] 0.000 - KIND G87 + ATOMS MW HW HW + K [rad^2kjmol] 0.000 + KIND G87 + THETA0 [deg] 109.500 &END BEND &BEND - ATOMS OW HW HW - THETA0 [deg] 109.500 - K [rad^2kjmol] 0.000 - KIND G87 + ATOMS OW HW HW + K [rad^2kjmol] 0.000 + KIND G87 + THETA0 [deg] 109.500 &END BEND &BEND - ATOMS OW MW HW - THETA0 [deg] 109.500 - K [rad^2kjmol] 0.000 - KIND G87 + ATOMS OW MW HW + K [rad^2kjmol] 0.000 + KIND G87 + THETA0 [deg] 109.500 &END BEND &BEND - ATOMS HW MW HW - THETA0 [deg] 109.500 - K [rad^2kjmol] 0.000 - KIND G87 + ATOMS HW MW HW + K [rad^2kjmol] 0.000 + KIND G87 + THETA0 [deg] 109.500 &END BEND &BOND ATOMS OW HW - K [nm^-2kjmol] 502080.0 + K [nm^-2kjmol] 502080.0 + KIND G87 !K [nm^-2kjmol] 0.0 - R0 [nm] 0.09572 - KIND G87 + R0 [nm] 0.09572 &END BOND &BOND ATOMS OW MW !K [nm^-2kjmol] 753120.0 - K [nm^-2kjmol] 00.0 - R0 [nm] 0.01750 - KIND G87 + K [nm^-2kjmol] 00.0 + KIND G87 + R0 [nm] 0.01750 &END BOND &BOND ATOMS HW HW - K [nm^-2kjmol] 000000.0 - R0 [nm] 0.01750 - KIND G87 + K [nm^-2kjmol] 000000.0 + KIND G87 + R0 [nm] 0.01750 &END BOND &BOND ATOMS HW MW - K [nm^-2kjmol] 000000.0 - R0 [nm] 0.01750 - KIND G87 + K [nm^-2kjmol] 000000.0 + KIND G87 + R0 [nm] 0.01750 &END BOND - &NONBONDED - &LENNARD-JONES - ATOMS OW OW - EPSILON [kjmol] 6.36386E-01 - SIGMA [nm] 3.15061E-01 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS OW MW - EPSILON 0.0 - SIGMA 0.1 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS OW HW - EPSILON 0.0 - SIGMA 0.1 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS HW HW - EPSILON 0.0 - SIGMA 0.1 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS HW MW - EPSILON 0.0 - SIGMA 0.1 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS MW MW - EPSILON 0.0 - SIGMA 0.1 - &END LENNARD-JONES - &END NONBONDED &CHARGE ATOM OW - ! CHARGE -1.04 + ! CHARGE -1.04 CHARGE 0.000000 &END CHARGE &CHARGE @@ -138,14 +144,50 @@ &CHARGE ATOM MW CHARGE -1.04 - ! CHARGE 0.00 + ! CHARGE 0.00 &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS OW OW + EPSILON [kjmol] 6.36386E-01 + SIGMA [nm] 3.15061E-01 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS OW MW + EPSILON 0.0 + SIGMA 0.1 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS OW HW + EPSILON 0.0 + SIGMA 0.1 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS HW HW + EPSILON 0.0 + SIGMA 0.1 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS HW MW + EPSILON 0.0 + SIGMA 0.1 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS MW MW + EPSILON 0.0 + SIGMA 0.1 + &END LENNARD-JONES + &END NONBONDED + &SPLINE + EMAX_SPLINE 1000000.0 + RCUT_NB 12.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD + ALPHA .44 !EWALD_TYPE spme EWALD_TYPE NONE - ALPHA .44 GMAX 24 O_SPLINE 6 &END EWALD @@ -155,23 +197,17 @@ &CELL ABC 40.000 40.000 40.000 &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_tip4p.pdb - COORDINATE pdb - CONN_FILE_NAME ../sample_psf/water_tip4p.psf - CONN_FILE_FORMAT PSF - &END TOPOLOGY &KIND OW ELEMENT O - MASS 15.99940 + MASS 15.99940 &END KIND &KIND HW ELEMENT H - MASS 1.00800 + MASS 1.00800 &END KIND &KIND MW ELEMENT H - MASS 0.00000 + MASS 0.00000 &END KIND &PRINT &ATOMIC_COORDINATES SILENT @@ -179,45 +215,11 @@ &MOLECULES ON &END MOLECULES &END PRINT + &TOPOLOGY + CONN_FILE_FORMAT PSF + CONN_FILE_NAME ../sample_psf/water_tip4p.psf + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_tip4p.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_tip4p - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 200 - TIMESTEP 1.0 - TEMPERATURE 100 - &END MD - &CONSTRAINT - &G3X3 - INTERMOLECULAR FALSE - DISTANCES 1.89035 1.89035 3.0869 - ATOMS 1 2 3 - MOLECULE 1 - &END G3X3 - &VIRTUAL_SITE - INTERMOLECULAR FALSE - ATOMS 4 2 1 3 - PARAMETERS 0.128012065 0.128012065 - MOLECULE 1 - &END VIRTUAL_SITE - &END CONSTRAINT - &PRINT - &FORCES ON - &EACH - MD 2 - &END EACH - FORMAT XYZ - &END FORCES - &VELOCITIES ON - &EACH - MD 2 - &END EACH - FORMAT XYZ - &END VELOCITIES - &END PRINT -&END MOTION diff --git a/tests/Fist/regtest-6/C_tersoff.inp b/tests/Fist/regtest-6/C_tersoff.inp index 68ddac026f..a2e99b8540 100644 --- a/tests/Fist/regtest-6/C_tersoff.inp +++ b/tests/Fist/regtest-6/C_tersoff.inp @@ -2,84 +2,86 @@ PROJECT C_tersoff RUN_TYPE md &END GLOBAL + &MOTION &MD ENSEMBLE MSST STEPS 10 - TIMESTEP 0.1 TEMPERATURE 300.0 + TIMESTEP 0.1 + &BAROSTAT + &END BAROSTAT &MSST - V_SHOCK 13500.0 CMASS 70000000 PRESSURE 1000.0 + V_SHOCK 13500.0 &END MSST - &BAROSTAT - &END &PRINT &ENERGY + FILENAME md1.ener &EACH MD 1 - &END - FILENAME md1.ener + &END EACH &END ENERGY &END PRINT &END MD &PRINT &CELL - &EACH - MD 10 - &END FILENAME md1.cell - &END CELL - &TRAJECTORY &EACH MD 10 - &END - FILENAME md1.xyz - &END TRAJECTORY - &VELOCITIES OFF - &END VELOCITIES + &END EACH + &END CELL &RESTART &EACH MD 1000 - &END + &END EACH &END RESTART &RESTART_HISTORY OFF &END RESTART_HISTORY &STRESS + FILENAME md1.stress &EACH MD 10 - &END - FILENAME md1.stress + &END EACH &END STRESS + &TRAJECTORY + FILENAME md1.xyz + &EACH + MD 10 + &END EACH + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES &END PRINT &END MOTION + &FORCE_EVAL METHOD FIST STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD - &SPLINE - EPS_SPLINE 1.E-6 - &END &NONBONDED &TERSOFF - ATOMS C C - A 1.3936E3 - B 3.467E2 - lambda1 3.4879 - lambda2 2.2119 - alpha 0.00 - beta 1.5724E-7 - n 7.2751E-1 - c 3.8049E4 - d 4.384 - h -5.7058E-1 - lambda3 0.0000 - bigR 1.95 - bigD 0.15 + A 1.3936E3 + ALPHA 0.00 + ATOMS C C + B 3.467E2 + BETA 1.5724E-7 + BIGD 0.15 + BIGR 1.95 + C 3.8049E4 + D 4.384 + H -5.7058E-1 + LAMBDA1 3.4879 + LAMBDA2 2.2119 + LAMBDA3 0.0000 + N 7.2751E-1 &END TERSOFF &END NONBONDED + &SPLINE + EPS_SPLINE 1.E-6 + &END SPLINE &END FORCEFIELD &POISSON &EWALD @@ -93,369 +95,369 @@ &END MM &SUBSYS &CELL - ABC 20.10000 12.75000 12.30000 + ABC 20.10000 12.75000 12.30000 &END CELL &COORD - C 5.02200 -0.70900 -3.68400 - C 1.67400 -3.54500 -3.68400 - C 1.67400 -2.12700 -3.68400 - C 5.02200 -2.12700 -3.68400 - C 1.67400 -1.41800 -2.45600 - C 5.02200 -2.83600 -2.45600 - C 1.67400 0.00000 -2.45600 - C 5.02200 0.00000 -2.45600 - C 11.72200 -0.70900 -3.68400 - C 8.37400 -3.54500 -3.68400 - C 8.37400 -2.12700 -3.68400 - C 11.72200 -2.12700 -3.68400 - C 8.37400 -1.41800 -2.45600 - C 11.72200 -2.83600 -2.45600 - C 8.37400 0.00000 -2.45600 - C 11.72200 0.00000 -2.45600 - C 18.42200 -0.70900 -3.68400 - C 15.07400 -3.54500 -3.68400 - C 15.07400 -2.12700 -3.68400 - C 18.42200 -2.12700 -3.68400 - C 15.07400 -1.41800 -2.45600 - C 18.42200 -2.83600 -2.45600 - C 15.07400 0.00000 -2.45600 - C 18.42200 0.00000 -2.45600 - C 5.02200 3.54100 -3.68400 - C 1.67400 0.70500 -3.68400 - C 1.67400 2.12300 -3.68400 - C 5.02200 2.12300 -3.68400 - C 1.67400 2.83200 -2.45600 - C 5.02200 1.41400 -2.45600 - C 1.67400 4.25000 -2.45600 - C 5.02200 4.25000 -2.45600 - C 11.72200 3.54100 -3.68400 - C 8.37400 0.70500 -3.68400 - C 8.37400 2.12300 -3.68400 - C 11.72200 2.12300 -3.68400 - C 8.37400 2.83200 -2.45600 - C 11.72200 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11.72200 -2.83600 2.46400 + C 8.37400 0.00000 2.46400 + C 11.72200 0.00000 2.46400 + C 18.42200 -0.70900 1.23600 + C 15.07400 -3.54500 1.23600 + C 15.07400 -2.12700 1.23600 + C 18.42200 -2.12700 1.23600 + C 15.07400 -1.41800 2.46400 + C 18.42200 -2.83600 2.46400 + C 15.07400 0.00000 2.46400 + C 18.42200 0.00000 2.46400 + C 5.02200 3.54100 1.23600 + C 1.67400 0.70500 1.23600 + C 1.67400 2.12300 1.23600 + C 5.02200 2.12300 1.23600 + C 1.67400 2.83200 2.46400 + C 5.02200 1.41400 2.46400 + C 1.67400 4.25000 2.46400 + C 5.02200 4.25000 2.46400 + C 11.72200 3.54100 1.23600 + C 8.37400 0.70500 1.23600 + C 8.37400 2.12300 1.23600 + C 11.72200 2.12300 1.23600 + C 8.37400 2.83200 2.46400 + C 11.72200 1.41400 2.46400 + C 8.37400 4.25000 2.46400 + C 11.72200 4.25000 2.46400 + C 18.42200 3.54100 1.23600 + C 15.07400 0.70500 1.23600 + C 15.07400 2.12300 1.23600 + C 18.42200 2.12300 1.23600 + C 15.07400 2.83200 2.46400 + C 18.42200 1.41400 2.46400 + C 15.07400 4.25000 2.46400 + C 18.42200 4.25000 2.46400 + C 5.02200 7.79100 1.23600 + C 1.67400 4.95500 1.23600 + C 1.67400 6.37300 1.23600 + C 5.02200 6.37300 1.23600 + C 1.67400 7.08200 2.46400 + C 5.02200 5.66400 2.46400 + C 1.67400 8.50000 2.46400 + C 5.02200 8.50000 2.46400 + C 11.72200 7.79100 1.23600 + C 8.37400 4.95500 1.23600 + C 8.37400 6.37300 1.23600 + C 11.72200 6.37300 1.23600 + C 8.37400 7.08200 2.46400 + C 11.72200 5.66400 2.46400 + C 8.37400 8.50000 2.46400 + C 11.72200 8.50000 2.46400 + C 18.42200 7.79100 1.23600 + C 15.07400 4.95500 1.23600 + C 15.07400 6.37300 1.23600 + C 18.42200 6.37300 1.23600 + C 15.07400 7.08200 2.46400 + C 18.42200 5.66400 2.46400 + C 15.07400 8.50000 2.46400 + C 18.42200 8.50000 2.46400 + C 5.02200 -0.70900 3.69600 + C 1.67400 -3.54500 3.69600 + C 1.67400 -2.12700 3.69600 + C 5.02200 -2.12700 3.69600 + C 1.67400 -1.41800 4.92400 + C 5.02200 -2.83600 4.92400 + C 1.67400 0.00000 4.92400 + C 5.02200 0.00000 4.92400 + C 11.72200 -0.70900 3.69600 + C 8.37400 -3.54500 3.69600 + C 8.37400 -2.12700 3.69600 + C 11.72200 -2.12700 3.69600 + C 8.37400 -1.41800 4.92400 + C 11.72200 -2.83600 4.92400 + C 8.37400 0.00000 4.92400 + C 11.72200 0.00000 4.92400 + C 18.42200 -0.70900 3.69600 + C 15.07400 -3.54500 3.69600 + C 15.07400 -2.12700 3.69600 + C 18.42200 -2.12700 3.69600 + C 15.07400 -1.41800 4.92400 + C 18.42200 -2.83600 4.92400 + C 15.07400 0.00000 4.92400 + C 18.42200 0.00000 4.92400 + C 5.02200 3.54100 3.69600 + C 1.67400 0.70500 3.69600 + C 1.67400 2.12300 3.69600 + C 5.02200 2.12300 3.69600 + C 1.67400 2.83200 4.92400 + C 5.02200 1.41400 4.92400 + C 1.67400 4.25000 4.92400 + C 5.02200 4.25000 4.92400 + C 11.72200 3.54100 3.69600 + C 8.37400 0.70500 3.69600 + C 8.37400 2.12300 3.69600 + C 11.72200 2.12300 3.69600 + C 8.37400 2.83200 4.92400 + C 11.72200 1.41400 4.92400 + C 8.37400 4.25000 4.92400 + C 11.72200 4.25000 4.92400 + C 18.42200 3.54100 3.69600 + C 15.07400 0.70500 3.69600 + C 15.07400 2.12300 3.69600 + C 18.42200 2.12300 3.69600 + C 15.07400 2.83200 4.92400 + C 18.42200 1.41400 4.92400 + C 15.07400 4.25000 4.92400 + C 18.42200 4.25000 4.92400 + C 5.02200 7.79100 3.69600 + C 1.67400 4.95500 3.69600 + C 1.67400 6.37300 3.69600 + C 5.02200 6.37300 3.69600 + C 1.67400 7.08200 4.92400 + C 5.02200 5.66400 4.92400 + C 1.67400 8.50000 4.92400 + C 5.02200 8.50000 4.92400 + C 11.72200 7.79100 3.69600 + C 8.37400 4.95500 3.69600 + C 8.37400 6.37300 3.69600 + C 11.72200 6.37300 3.69600 + C 8.37400 7.08200 4.92400 + C 11.72200 5.66400 4.92400 + C 8.37400 8.50000 4.92400 + C 11.72200 8.50000 4.92400 + C 18.42200 7.79100 3.69600 + C 15.07400 4.95500 3.69600 + C 15.07400 6.37300 3.69600 + C 18.42200 6.37300 3.69600 + C 15.07400 7.08200 4.92400 + C 18.42200 5.66400 4.92400 + C 15.07400 8.50000 4.92400 + C 18.42200 8.50000 4.92400 + C 5.02200 -0.70900 6.15600 + C 1.67400 -3.54500 6.15600 + C 1.67400 -2.12700 6.15600 + C 5.02200 -2.12700 6.15600 + C 1.67400 -1.41800 7.38400 + C 5.02200 -2.83600 7.38400 + C 1.67400 0.00000 7.38400 + C 5.02200 0.00000 7.38400 + C 11.72200 -0.70900 6.15600 + C 8.37400 -3.54500 6.15600 + C 8.37400 -2.12700 6.15600 + C 11.72200 -2.12700 6.15600 + C 8.37400 -1.41800 7.38400 + C 11.72200 -2.83600 7.38400 + C 8.37400 0.00000 7.38400 + C 11.72200 0.00000 7.38400 + C 18.42200 -0.70900 6.15600 + C 15.07400 -3.54500 6.15600 + C 15.07400 -2.12700 6.15600 + C 18.42200 -2.12700 6.15600 + C 15.07400 -1.41800 7.38400 + C 18.42200 -2.83600 7.38400 + C 15.07400 0.00000 7.38400 + C 18.42200 0.00000 7.38400 + C 5.02200 3.54100 6.15600 + C 1.67400 0.70500 6.15600 + C 1.67400 2.12300 6.15600 + C 5.02200 2.12300 6.15600 + C 1.67400 2.83200 7.38400 + C 5.02200 1.41400 7.38400 + C 1.67400 4.25000 7.38400 + C 5.02200 4.25000 7.38400 + C 11.72200 3.54100 6.15600 + C 8.37400 0.70500 6.15600 + C 8.37400 2.12300 6.15600 + C 11.72200 2.12300 6.15600 + C 8.37400 2.83200 7.38400 + C 11.72200 1.41400 7.38400 + C 8.37400 4.25000 7.38400 + C 11.72200 4.25000 7.38400 + C 18.42200 3.54100 6.15600 + C 15.07400 0.70500 6.15600 + C 15.07400 2.12300 6.15600 + C 18.42200 2.12300 6.15600 + C 15.07400 2.83200 7.38400 + C 18.42200 1.41400 7.38400 + C 15.07400 4.25000 7.38400 + C 18.42200 4.25000 7.38400 + C 5.02200 7.79100 6.15600 + C 1.67400 4.95500 6.15600 + C 1.67400 6.37300 6.15600 + C 5.02200 6.37300 6.15600 + C 1.67400 7.08200 7.38400 + C 5.02200 5.66400 7.38400 + C 1.67400 8.50000 7.38400 + C 5.02200 8.50000 7.38400 + C 11.72200 7.79100 6.15600 + C 8.37400 4.95500 6.15600 + C 8.37400 6.37300 6.15600 + C 11.72200 6.37300 6.15600 + C 8.37400 7.08200 7.38400 + C 11.72200 5.66400 7.38400 + C 8.37400 8.50000 7.38400 + C 11.72200 8.50000 7.38400 + C 18.42200 7.79100 6.15600 + C 15.07400 4.95500 6.15600 + C 15.07400 6.37300 6.15600 + C 18.42200 6.37300 6.15600 + C 15.07400 7.08200 7.38400 + C 18.42200 5.66400 7.38400 + C 15.07400 8.50000 7.38400 + C 18.42200 8.50000 7.38400 &END COORD &TOPOLOGY &END TOPOLOGY diff --git a/tests/Fist/regtest-6/H2O-32_PME_distr.inp b/tests/Fist/regtest-6/H2O-32_PME_distr.inp index 3fbd5eb75a..e1cd7a05fe 100644 --- a/tests/Fist/regtest-6/H2O-32_PME_distr.inp +++ b/tests/Fist/regtest-6/H2O-32_PME_distr.inp @@ -1,3 +1,33 @@ +&GLOBAL + PROJECT H2O-32_PME_distr + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 3 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD Fist &MM @@ -22,31 +52,31 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE pme ALPHA .5 - NS_MAX 11 EPSILON 1.e-6 + EWALD_TYPE pme + NS_MAX 11 &END EWALD &END POISSON &END MM @@ -55,130 +85,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-32_PME_distr - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &END MD -&END MOTION diff --git a/tests/Fist/regtest-6/JAC_distr.inp b/tests/Fist/regtest-6/JAC_distr.inp index a83758cf21..849eab875a 100644 --- a/tests/Fist/regtest-6/JAC_distr.inp +++ b/tests/Fist/regtest-6/JAC_distr.inp @@ -1,23 +1,48 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT JAC_distr + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD + &PRINT + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY OFF + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/par_all27_prot_lipid.pot - parmtype CHM - &spline - rcut_nb 9.0 - &end + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/par_all27_prot_lipid.pot + &SPLINE + RCUT_NB 9.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .4 + EWALD_TYPE spme GMAX 27 O_SPLINE 4 &RS_GRID - DISTRIBUTION_TYPE DISTRIBUTED - DISTRIBUTION_LAYOUT 1 -1 1 - &END + DISTRIBUTION_LAYOUT 1 -1 1 + DISTRIBUTION_TYPE DISTRIBUTED + &END RS_GRID &END EWALD &END POISSON &END MM @@ -26,34 +51,11 @@ ABC 62.23 62.23 62.23 &END CELL &TOPOLOGY - CONN_FILE_NAME ../sample_psf/5dhfr_cube.psf CONNECTIVITY UPSF - COORD_FILE_NAME ../sample_pdb/5dhfr_cube.pdb + CONN_FILE_NAME ../sample_psf/5dhfr_cube.psf COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/5dhfr_cube.pdb PARA_RES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT JAC_distr - PRINT_LEVEL MEDIUM - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD - &PRINT - &RESTART OFF - &END - &RESTART_HISTORY OFF - &END - &TRAJECTORY OFF - &END - &VELOCITIES OFF - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-6/NaCl_fe.inp b/tests/Fist/regtest-6/NaCl_fe.inp index ab17df1ada..c7434a5bf6 100644 --- a/tests/Fist/regtest-6/NaCl_fe.inp +++ b/tests/Fist/regtest-6/NaCl_fe.inp @@ -1,9 +1,51 @@ +&GLOBAL + PROJECT NaCl_fe + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &COLLECTIVE + COLVAR 1 + INTERMOLECULAR + &RESTRAINT + K 0.05 + &END RESTRAINT + &END COLLECTIVE + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 3 + &END G3X3 + &END CONSTRAINT + &FREE_ENERGY + METHOD UI + &UMBRELLA_INTEGRATION + &CONVERGENCE_CONTROL + COARSE_GRAINED_POINTS 2 + COARSE_GRAINED_WIDTH 3 + EPS_CONV 0.5 + MAX_COARSE_GRAINED_WIDTH 3 + &END CONVERGENCE_CONTROL + &UVAR + COLVAR 1 + &END UVAR + &END UMBRELLA_INTEGRATION + &END FREE_ENERGY + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 1.0 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/NaCl_wat.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/NaCl_wat.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -15,9 +57,9 @@ &END FORCEFIELD &POISSON &EWALD + ALPHA .44 EWALD_TYPE spme GMAX 25 - ALPHA .44 NS_MAX 50 &END EWALD &END POISSON @@ -26,56 +68,16 @@ &CELL ABC 28.912 29.461 29.496 &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/NaCl_wat.pdb - COORDINATE pdb - CONN_FILE_NAME ../sample_psf/NaCl_wat.psf - CONNECTIVITY PSF - &END TOPOLOGY &COLVAR &DISTANCE ATOMS 1 2 - &END - &END + &END DISTANCE + &END COLVAR + &TOPOLOGY + CONNECTIVITY PSF + CONN_FILE_NAME ../sample_psf/NaCl_wat.psf + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/NaCl_wat.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT NaCl_fe - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 3 - ATOMS 1 2 3 - &END G3X3 - &COLLECTIVE - COLVAR 1 - INTERMOLECULAR - &RESTRAINT - K 0.05 - &END - &END - &END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 1.0 - TEMPERATURE 298 - &END MD - &FREE_ENERGY - METHOD UI - &UMBRELLA_INTEGRATION - &CONVERGENCE_CONTROL - EPS_CONV 0.5 - COARSE_GRAINED_WIDTH 3 - MAX_COARSE_GRAINED_WIDTH 3 - COARSE_GRAINED_POINTS 2 - &END - &UVAR - COLVAR 1 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-6/SiH_tersoff.inp b/tests/Fist/regtest-6/SiH_tersoff.inp index f05026d9c3..895c6d754a 100644 --- a/tests/Fist/regtest-6/SiH_tersoff.inp +++ b/tests/Fist/regtest-6/SiH_tersoff.inp @@ -1,254 +1,129 @@ &GLOBAL - PROJECT SiH_tersoff - RUN_TYPE md - &END GLOBAL &MOTION - &MD - ENSEMBLE NVE - STEPS 2 - - TIMESTEP 0.1 - TEMPERATURE 1000.0 - + TIMESTEP 0.1 &END MD - &END MOTION &FORCE_EVAL - METHOD FIST - &MM - &FORCEFIELD - - &SPLINE - - EPS_SPLINE 1.E-6 - - &END - &NONBONDED - &TERSOFF - + A 1.8308E3 + ALPHA 0.00 ATOMS Si Si - - A 1.8308E3 - - B 4.7118E2 - - lambda1 2.4799 - - lambda2 1.7322 - - alpha 0.00 - - beta 1.0999E-6 - - n 7.8734E-1 - - c 1.0039E5 - - d 1.6218E1 - - h -5.9826E-1 - - lambda3 1.7322 - - bigR 2.85 - - bigD 0.15 - - RCUT 8.0 - + B 4.7118E2 + BETA 1.0999E-6 + BIGD 0.15 + BIGR 2.85 + C 1.0039E5 + D 1.6218E1 + H -5.9826E-1 + LAMBDA1 2.4799 + LAMBDA2 1.7322 + LAMBDA3 1.7322 + N 7.8734E-1 + RCUT 8.0 &END TERSOFF - &TERSOFF - + A 86.7120 + ALPHA 0.00 ATOMS H H - - A 86.7120 - - B 43.5310 - - lambda1 3.7879 - - lambda2 1.9800 - - alpha 0.00 - - beta 4.0 - - n 1.0 - - c 0.0 - - d 1.0 - - h 1.0 - - lambda3 0.0 - - bigR 0.9 - - bigD 0.1 - - RCUT 8.0 - + B 43.5310 + BETA 4.0 + BIGD 0.1 + BIGR 0.9 + C 0.0 + D 1.0 + H 1.0 + LAMBDA1 3.7879 + LAMBDA2 1.9800 + LAMBDA3 0.0 + N 1.0 + RCUT 8.0 &END TERSOFF - &TERSOFF - + A 398.4373596941 + ALPHA 0.00 ATOMS Si H - - A 398.4373596941 - - B 111.7087902328 - - lambda1 3.1339 - - lambda2 1.8561 - - alpha 0.00 - - beta 1.0999E-6 - - n 7.8734E-1 - - c 1.0039E5 - - d 1.6218E1 - - h -5.9826E-1 - - lambda3 0.0 - - bigR 1.6015617378 - - bigD 0.1224744871 - - RCUT 8.0 - + B 111.7087902328 + BETA 1.0999E-6 + BIGD 0.1224744871 + BIGR 1.6015617378 + C 1.0039E5 + D 1.6218E1 + H -5.9826E-1 + LAMBDA1 3.1339 + LAMBDA2 1.8561 + LAMBDA3 0.0 + N 7.8734E-1 + RCUT 8.0 &END TERSOFF - &END NONBONDED - + &SPLINE + EPS_SPLINE 1.E-6 + &END SPLINE &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE none - &END EWALD - &END POISSON - &PRINT - - &NEIGHBOR_LISTS - - &END - &FF_INFO - - &END - - &END - + &END FF_INFO + &NEIGHBOR_LISTS + &END NEIGHBOR_LISTS + &END PRINT &END MM - &SUBSYS - &CELL - ABC 7.73 7.73 7.73 - &END CELL - &COORD - -Si 0 0 0 - -Si 1.9325 1.9325 0 - -Si 1.9325 0 1.9325 - -Si 0 1.9325 1.9325 - -H 3.865 0 0 - -Si 5.7975 1.9325 0 - -H 5.7975 0 1.9325 - -Si 3.865 1.9325 1.9325 - -H 0 3.865 0 - -Si 1.9325 5.7975 0 - -H 1.9325 3.865 1.9325 - -Si 0 5.7975 1.9325 - -Si 3.865 3.865 0 - -Si 5.7975 5.7975 0 - -Si 5.7975 3.865 1.9325 - -Si 3.865 5.7975 1.9325 - -Si 0 0 3.865 - -Si 1.9325 1.9325 3.865 - -Si 1.9325 0 5.7975 - -Si 0 1.9325 5.7975 - -Si 3.865 0 3.865 - -Si 5.7975 1.9325 3.865 - -Si 5.7975 0 5.7975 - -Si 3.865 1.9325 5.7975 - -Si 0 3.865 3.865 - -Si 1.9325 5.7975 3.865 - -Si 1.9325 3.865 5.7975 - -Si 0 5.7975 5.7975 - -Si 3.865 3.865 3.865 - -Si 5.7975 5.7975 3.865 - -Si 5.7975 3.865 5.7975 - -Si 3.865 5.7975 5.7975 - + Si 0 0 0 + Si 1.9325 1.9325 0 + Si 1.9325 0 1.9325 + Si 0 1.9325 1.9325 + H 3.865 0 0 + Si 5.7975 1.9325 0 + H 5.7975 0 1.9325 + Si 3.865 1.9325 1.9325 + H 0 3.865 0 + Si 1.9325 5.7975 0 + H 1.9325 3.865 1.9325 + Si 0 5.7975 1.9325 + Si 3.865 3.865 0 + Si 5.7975 5.7975 0 + Si 5.7975 3.865 1.9325 + Si 3.865 5.7975 1.9325 + Si 0 0 3.865 + Si 1.9325 1.9325 3.865 + Si 1.9325 0 5.7975 + Si 0 1.9325 5.7975 + Si 3.865 0 3.865 + Si 5.7975 1.9325 3.865 + Si 5.7975 0 5.7975 + Si 3.865 1.9325 5.7975 + Si 0 3.865 3.865 + Si 1.9325 5.7975 3.865 + Si 1.9325 3.865 5.7975 + Si 0 5.7975 5.7975 + Si 3.865 3.865 3.865 + Si 5.7975 5.7975 3.865 + Si 5.7975 3.865 5.7975 + Si 3.865 5.7975 5.7975 &END COORD - &TOPOLOGY - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL - diff --git a/tests/Fist/regtest-6/Si_tersoff.inp b/tests/Fist/regtest-6/Si_tersoff.inp index d813607fdd..60910dd116 100644 --- a/tests/Fist/regtest-6/Si_tersoff.inp +++ b/tests/Fist/regtest-6/Si_tersoff.inp @@ -2,39 +2,41 @@ PROJECT Si_tersoff RUN_TYPE md &END GLOBAL + &MOTION &MD ENSEMBLE NVE STEPS 50 - TIMESTEP 0.1 TEMPERATURE 4000.0 + TIMESTEP 0.1 &END MD &END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &SPLINE - EPS_SPLINE 1.E-6 - &END &NONBONDED &TERSOFF + A 1.8308E3 + ALPHA 0.00 ATOMS Si Si - A 1.8308E3 - B 4.7118E2 - lambda1 2.4799 - lambda2 1.7322 - alpha 0.00 - beta 1.0999E-6 - n 7.8734E-1 - c 1.0039E5 - d 1.6218E1 - h -5.9826E-1 - lambda3 1.7322 - bigR 2.85 - bigD 0.15 + B 4.7118E2 + BETA 1.0999E-6 + BIGD 0.15 + BIGR 2.85 + C 1.0039E5 + D 1.6218E1 + H -5.9826E-1 + LAMBDA1 2.4799 + LAMBDA2 1.7322 + LAMBDA3 1.7322 + N 7.8734E-1 &END TERSOFF &END NONBONDED + &SPLINE + EPS_SPLINE 1.E-6 + &END SPLINE &END FORCEFIELD &POISSON &EWALD @@ -47,38 +49,38 @@ ABC 7.73 7.73 7.73 &END CELL &COORD -Si 0 0 0 -Si 1.9325 1.9325 0 -Si 1.9325 0 1.9325 -Si 0 1.9325 1.9325 -Si 3.865 0 0 -Si 5.7975 1.9325 0 -Si 5.7975 0 1.9325 -Si 3.865 1.9325 1.9325 -Si 0 3.865 0 -Si 1.9325 5.7975 0 -Si 1.9325 3.865 1.9325 -Si 0 5.7975 1.9325 -Si 3.865 3.865 0 -Si 5.7975 5.7975 0 -Si 5.7975 3.865 1.9325 -Si 3.865 5.7975 1.9325 -Si 0 0 3.865 -Si 1.9325 1.9325 3.865 -Si 1.9325 0 5.7975 -Si 0 1.9325 5.7975 -Si 3.865 0 3.865 -Si 5.7975 1.9325 3.865 -Si 5.7975 0 5.7975 -Si 3.865 1.9325 5.7975 -Si 0 3.865 3.865 -Si 1.9325 5.7975 3.865 -Si 1.9325 3.865 5.7975 -Si 0 5.7975 5.7975 -Si 3.865 3.865 3.865 -Si 5.7975 5.7975 3.865 -Si 5.7975 3.865 5.7975 -Si 3.865 5.7975 5.7975 + Si 0 0 0 + Si 1.9325 1.9325 0 + Si 1.9325 0 1.9325 + Si 0 1.9325 1.9325 + Si 3.865 0 0 + Si 5.7975 1.9325 0 + Si 5.7975 0 1.9325 + Si 3.865 1.9325 1.9325 + Si 0 3.865 0 + Si 1.9325 5.7975 0 + Si 1.9325 3.865 1.9325 + Si 0 5.7975 1.9325 + Si 3.865 3.865 0 + Si 5.7975 5.7975 0 + Si 5.7975 3.865 1.9325 + Si 3.865 5.7975 1.9325 + Si 0 0 3.865 + Si 1.9325 1.9325 3.865 + Si 1.9325 0 5.7975 + Si 0 1.9325 5.7975 + Si 3.865 0 3.865 + Si 5.7975 1.9325 3.865 + Si 5.7975 0 5.7975 + Si 3.865 1.9325 5.7975 + Si 0 3.865 3.865 + Si 1.9325 5.7975 3.865 + Si 1.9325 3.865 5.7975 + Si 0 5.7975 5.7975 + Si 3.865 3.865 3.865 + Si 5.7975 5.7975 3.865 + Si 5.7975 3.865 5.7975 + Si 3.865 5.7975 5.7975 &END COORD &TOPOLOGY &END TOPOLOGY diff --git a/tests/Fist/regtest-6/Si_tersoff_2.inp b/tests/Fist/regtest-6/Si_tersoff_2.inp index b5dfbd7677..8c8308f4d5 100644 --- a/tests/Fist/regtest-6/Si_tersoff_2.inp +++ b/tests/Fist/regtest-6/Si_tersoff_2.inp @@ -2,39 +2,41 @@ PROJECT Si_tersoff_2 RUN_TYPE md &END GLOBAL + &MOTION &MD ENSEMBLE NVE STEPS 500 - TIMESTEP 0.1 TEMPERATURE 4000.0 + TIMESTEP 0.1 &END MD &END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &SPLINE - EPS_SPLINE 1.E-6 - &END &NONBONDED &TERSOFF + A 1.8308E3 + ALPHA 0.00 ATOMS Si Si - A 1.8308E3 - B 4.7118E2 - lambda1 2.4799 - lambda2 1.7322 - alpha 0.00 - beta 1.0999E-6 - n 7.8734E-1 - c 1.0039E5 - d 1.6218E1 - h -5.9826E-1 - lambda3 1.7322 - bigR 2.85 - bigD 0.15 + B 4.7118E2 + BETA 1.0999E-6 + BIGD 0.15 + BIGR 2.85 + C 1.0039E5 + D 1.6218E1 + H -5.9826E-1 + LAMBDA1 2.4799 + LAMBDA2 1.7322 + LAMBDA3 1.7322 + N 7.8734E-1 &END TERSOFF &END NONBONDED + &SPLINE + EPS_SPLINE 1.E-6 + &END SPLINE &END FORCEFIELD &POISSON &EWALD @@ -47,22 +49,22 @@ ABC 7.73 7.73 7.73 &END CELL &COORD - Si 0.1000 0.0200 0.0800 - Si 1.9345 0.1030 1.9125 - Si 3.8650 0.0000 0.1000 - Si 5.7975 0.1000 1.9325 - Si 0.0100 3.8653 0.0020 - Si 1.9325 3.8650 1.9325 - Si 3.8630 3.8320 0.0800 - Si 5.7975 3.8650 1.9325 - Si 0.0000 0.1000 3.8650 - Si 1.9325 0.0000 5.7975 - Si 3.865 0.1000 3.86500 - Si 5.7975 0.1000 5.7975 - Si 0.1000 3.8652 3.8659 - Si 1.9325 3.8650 5.7975 - Si 3.9650 3.8651 3.8654 - Si 5.7975 3.8650 5.7975 + Si 0.1000 0.0200 0.0800 + Si 1.9345 0.1030 1.9125 + Si 3.8650 0.0000 0.1000 + Si 5.7975 0.1000 1.9325 + Si 0.0100 3.8653 0.0020 + Si 1.9325 3.8650 1.9325 + Si 3.8630 3.8320 0.0800 + Si 5.7975 3.8650 1.9325 + Si 0.0000 0.1000 3.8650 + Si 1.9325 0.0000 5.7975 + Si 3.865 0.1000 3.86500 + Si 5.7975 0.1000 5.7975 + Si 0.1000 3.8652 3.8659 + Si 1.9325 3.8650 5.7975 + Si 3.9650 3.8651 3.8654 + Si 5.7975 3.8650 5.7975 &END COORD &TOPOLOGY &END TOPOLOGY diff --git a/tests/Fist/regtest-6/Si_tersoff_3.inp b/tests/Fist/regtest-6/Si_tersoff_3.inp index 1a132fa67c..964773babd 100644 --- a/tests/Fist/regtest-6/Si_tersoff_3.inp +++ b/tests/Fist/regtest-6/Si_tersoff_3.inp @@ -1,11 +1,36 @@ +&GLOBAL + PRINT_LEVEL LOW + PROGRAM_NAME CP2K + PROJECT Si_tersoff_3 + RUN_TYPE MD + WALLTIME 10000000 +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 50 + TEMPERATURE 100.0 + TIMESTEP 1.0 + &END MD + &PRINT + &RESTART + FILENAME file.restart + &EACH + MD 50 + &END EACH + &END RESTART + &END PRINT +&END MOTION + &FORCE_EVAL - METHOD FIST + METHOD FIST &MM &FORCEFIELD &NONBONDED - &TERSOFF - ATOMS SI SI - &END TERSOFF + &TERSOFF + ATOMS SI SI + &END TERSOFF &END NONBONDED &END FORCEFIELD &POISSON @@ -19,99 +44,76 @@ ABC 21.7236 21.7236 21.7236 &END CELL &COORD -SI 0.000000 0.000000 0.000000 -SI 0.000000 2.715450 2.715450 -SI 2.715450 0.000000 2.715450 -SI 2.715450 2.715450 0.000000 -SI 1.357725 1.357725 1.357725 -SI 4.073175 4.073175 1.357725 -SI 1.357725 4.073175 4.073175 -SI 4.073175 1.357725 4.073175 -SI 0.000000 0.000000 5.430900 -SI 0.000000 2.715450 8.146350 -SI 2.715450 0.000000 8.146350 -SI 2.715450 2.715450 5.430900 -SI 1.357725 1.357725 6.788625 -SI 4.073175 4.073175 6.788625 -SI 1.357725 4.073175 9.504075 -SI 4.073175 1.357725 9.504075 -SI 0.000000 5.430900 0.000000 -SI 0.000000 8.146350 2.715450 -SI 2.715450 5.430900 2.715450 -SI 2.715450 8.146350 0.000000 -SI 1.357725 6.788625 1.357725 -SI 4.073175 9.504075 1.357725 -SI 1.357725 9.504075 4.073175 -SI 4.073175 6.788625 4.073175 -SI 0.000000 5.430900 5.430900 -SI 0.000000 8.146350 8.146350 -SI 2.715450 5.430900 8.146350 -SI 2.715450 8.146350 5.430900 -SI 1.357725 6.788625 6.788625 -SI 4.073175 9.504075 6.788625 -SI 1.357725 9.504075 9.504075 -SI 4.073175 6.788625 9.504075 -SI 5.430900 0.000000 0.000000 -SI 5.430900 2.715450 2.715450 -SI 8.146350 0.000000 2.715450 -SI 8.146350 2.715450 0.000000 -SI 6.788625 1.357725 1.357725 -SI 9.504075 4.073175 1.357725 -SI 6.788625 4.073175 4.073175 -SI 9.504075 1.357725 4.073175 -SI 5.430900 0.000000 5.430900 -SI 5.430900 2.715450 8.146350 -SI 8.146350 0.000000 8.146350 -SI 8.146350 2.715450 5.430900 -SI 6.788625 1.357725 6.788625 -SI 9.504075 4.073175 6.788625 -SI 6.788625 4.073175 9.504075 -SI 9.504075 1.357725 9.504075 -SI 5.430900 5.430900 0.000000 -SI 5.430900 8.146350 2.715450 -SI 8.146350 5.430900 2.715450 -SI 8.146350 8.146350 0.000000 -SI 6.788625 6.788625 1.357725 -SI 9.504075 9.504075 1.357725 -SI 6.788625 9.504075 4.073175 -SI 9.504075 6.788625 4.073175 -SI 5.430900 5.430900 5.430900 -SI 5.430900 8.146350 8.146350 -SI 8.146350 5.430900 8.146350 -SI 8.146350 8.146350 5.430900 -SI 6.788625 6.788625 6.788625 -SI 9.504075 9.504075 6.788625 -SI 6.788625 9.504075 9.504075 -SI 9.504075 6.788625 9.504075 + SI 0.000000 0.000000 0.000000 + SI 0.000000 2.715450 2.715450 + SI 2.715450 0.000000 2.715450 + SI 2.715450 2.715450 0.000000 + SI 1.357725 1.357725 1.357725 + SI 4.073175 4.073175 1.357725 + SI 1.357725 4.073175 4.073175 + SI 4.073175 1.357725 4.073175 + SI 0.000000 0.000000 5.430900 + SI 0.000000 2.715450 8.146350 + SI 2.715450 0.000000 8.146350 + SI 2.715450 2.715450 5.430900 + SI 1.357725 1.357725 6.788625 + SI 4.073175 4.073175 6.788625 + SI 1.357725 4.073175 9.504075 + SI 4.073175 1.357725 9.504075 + SI 0.000000 5.430900 0.000000 + SI 0.000000 8.146350 2.715450 + SI 2.715450 5.430900 2.715450 + SI 2.715450 8.146350 0.000000 + SI 1.357725 6.788625 1.357725 + SI 4.073175 9.504075 1.357725 + SI 1.357725 9.504075 4.073175 + SI 4.073175 6.788625 4.073175 + SI 0.000000 5.430900 5.430900 + SI 0.000000 8.146350 8.146350 + SI 2.715450 5.430900 8.146350 + SI 2.715450 8.146350 5.430900 + SI 1.357725 6.788625 6.788625 + SI 4.073175 9.504075 6.788625 + SI 1.357725 9.504075 9.504075 + SI 4.073175 6.788625 9.504075 + SI 5.430900 0.000000 0.000000 + SI 5.430900 2.715450 2.715450 + SI 8.146350 0.000000 2.715450 + SI 8.146350 2.715450 0.000000 + SI 6.788625 1.357725 1.357725 + SI 9.504075 4.073175 1.357725 + SI 6.788625 4.073175 4.073175 + SI 9.504075 1.357725 4.073175 + SI 5.430900 0.000000 5.430900 + SI 5.430900 2.715450 8.146350 + SI 8.146350 0.000000 8.146350 + SI 8.146350 2.715450 5.430900 + SI 6.788625 1.357725 6.788625 + SI 9.504075 4.073175 6.788625 + SI 6.788625 4.073175 9.504075 + SI 9.504075 1.357725 9.504075 + SI 5.430900 5.430900 0.000000 + SI 5.430900 8.146350 2.715450 + SI 8.146350 5.430900 2.715450 + SI 8.146350 8.146350 0.000000 + SI 6.788625 6.788625 1.357725 + SI 9.504075 9.504075 1.357725 + SI 6.788625 9.504075 4.073175 + SI 9.504075 6.788625 4.073175 + SI 5.430900 5.430900 5.430900 + SI 5.430900 8.146350 8.146350 + SI 8.146350 5.430900 8.146350 + SI 8.146350 8.146350 5.430900 + SI 6.788625 6.788625 6.788625 + SI 9.504075 9.504075 6.788625 + SI 6.788625 9.504075 9.504075 + SI 9.504075 6.788625 9.504075 &END COORD -# &PRINT -# &ATOMIC_COORDINATES -# &END -# &INTERATOMIC_DISTANCES OFF -# &END -# &END - &END SUBSYS + # &PRINT + # &ATOMIC_COORDINATES + # &END + # &INTERATOMIC_DISTANCES OFF + # &END + # &END + &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Si_tersoff_3 - PROGRAM_NAME CP2K - RUN_TYPE MD - PRINT_LEVEL LOW - WALLTIME 10000000 -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 50 - TIMESTEP 1.0 - TEMPERATURE 100.0 - &END MD - &PRINT - &RESTART - &EACH - MD 50 - &END - FILENAME file.restart - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-6/Si_tersoff_rcut.inp b/tests/Fist/regtest-6/Si_tersoff_rcut.inp index f538a952a1..2a672a1f7c 100644 --- a/tests/Fist/regtest-6/Si_tersoff_rcut.inp +++ b/tests/Fist/regtest-6/Si_tersoff_rcut.inp @@ -2,40 +2,42 @@ PROJECT Si_tersoff_rcut RUN_TYPE md &END GLOBAL + &MOTION &MD ENSEMBLE NVE STEPS 50 - TIMESTEP 0.1 TEMPERATURE 4000.0 + TIMESTEP 0.1 &END MD &END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &SPLINE - EPS_SPLINE 1.E-6 - &END &NONBONDED &TERSOFF + A 1.8308E3 + ALPHA 0.00 ATOMS Si Si - A 1.8308E3 - B 4.7118E2 - lambda1 2.4799 - lambda2 1.7322 - alpha 0.00 - beta 1.0999E-6 - n 7.8734E-1 - c 1.0039E5 - d 1.6218E1 - h -5.9826E-1 - lambda3 1.7322 - bigR 2.85 - bigD 0.15 - RCUT 10.0 + B 4.7118E2 + BETA 1.0999E-6 + BIGD 0.15 + BIGR 2.85 + C 1.0039E5 + D 1.6218E1 + H -5.9826E-1 + LAMBDA1 2.4799 + LAMBDA2 1.7322 + LAMBDA3 1.7322 + N 7.8734E-1 + RCUT 10.0 &END TERSOFF &END NONBONDED + &SPLINE + EPS_SPLINE 1.E-6 + &END SPLINE &END FORCEFIELD &POISSON &EWALD @@ -48,38 +50,38 @@ ABC 7.73 7.73 7.73 &END CELL &COORD -Si 0 0 0 -Si 1.9325 1.9325 0 -Si 1.9325 0 1.9325 -Si 0 1.9325 1.9325 -Si 3.865 0 0 -Si 5.7975 1.9325 0 -Si 5.7975 0 1.9325 -Si 3.865 1.9325 1.9325 -Si 0 3.865 0 -Si 1.9325 5.7975 0 -Si 1.9325 3.865 1.9325 -Si 0 5.7975 1.9325 -Si 3.865 3.865 0 -Si 5.7975 5.7975 0 -Si 5.7975 3.865 1.9325 -Si 3.865 5.7975 1.9325 -Si 0 0 3.865 -Si 1.9325 1.9325 3.865 -Si 1.9325 0 5.7975 -Si 0 1.9325 5.7975 -Si 3.865 0 3.865 -Si 5.7975 1.9325 3.865 -Si 5.7975 0 5.7975 -Si 3.865 1.9325 5.7975 -Si 0 3.865 3.865 -Si 1.9325 5.7975 3.865 -Si 1.9325 3.865 5.7975 -Si 0 5.7975 5.7975 -Si 3.865 3.865 3.865 -Si 5.7975 5.7975 3.865 -Si 5.7975 3.865 5.7975 -Si 3.865 5.7975 5.7975 + Si 0 0 0 + Si 1.9325 1.9325 0 + Si 1.9325 0 1.9325 + Si 0 1.9325 1.9325 + Si 3.865 0 0 + Si 5.7975 1.9325 0 + Si 5.7975 0 1.9325 + Si 3.865 1.9325 1.9325 + Si 0 3.865 0 + Si 1.9325 5.7975 0 + Si 1.9325 3.865 1.9325 + Si 0 5.7975 1.9325 + Si 3.865 3.865 0 + Si 5.7975 5.7975 0 + Si 5.7975 3.865 1.9325 + Si 3.865 5.7975 1.9325 + Si 0 0 3.865 + Si 1.9325 1.9325 3.865 + Si 1.9325 0 5.7975 + Si 0 1.9325 5.7975 + Si 3.865 0 3.865 + Si 5.7975 1.9325 3.865 + Si 5.7975 0 5.7975 + Si 3.865 1.9325 5.7975 + Si 0 3.865 3.865 + Si 1.9325 5.7975 3.865 + Si 1.9325 3.865 5.7975 + Si 0 5.7975 5.7975 + Si 3.865 3.865 3.865 + Si 5.7975 5.7975 3.865 + Si 5.7975 3.865 5.7975 + Si 3.865 5.7975 5.7975 &END COORD &TOPOLOGY &END TOPOLOGY diff --git a/tests/Fist/regtest-6/argon_ext.inp b/tests/Fist/regtest-6/argon_ext.inp index c45818e589..b3eb91c26b 100644 --- a/tests/Fist/regtest-6/argon_ext.inp +++ b/tests/Fist/regtest-6/argon_ext.inp @@ -1,22 +1,36 @@ +&GLOBAL + PROJECT argon_ext + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TEMPERATURE 85.0 + TIMESTEP 1. + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &EXTERNAL_POTENTIAL FUNCTION (X-0.1)^2+(Y+0.1)^2 - &END + &END EXTERNAL_POTENTIAL &MM &FORCEFIELD - &NONBONDED - &LENNARD-JONES - atoms Ar Ar - EPSILON 119.8 - SIGMA 3.405 - RCUT 8.4 - &END LENNARD-JONES - &END NONBONDED &CHARGE ATOM Ar CHARGE 0.0 &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS Ar Ar + EPSILON 119.8 + RCUT 8.4 + SIGMA 3.405 + &END LENNARD-JONES + &END NONBONDED &END FORCEFIELD &POISSON &EWALD @@ -29,21 +43,9 @@ ABC 10.0 10.0 10.0 &END CELL &COORD - Ar 0.0 0.0 0.0 + Ar 0.0 0.0 0.0 &END COORD &TOPOLOGY &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT argon_ext - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 100 - TIMESTEP 1. - TEMPERATURE 85.0 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-6/cf_genpot.inp b/tests/Fist/regtest-6/cf_genpot.inp index 01cf173890..a50371e308 100644 --- a/tests/Fist/regtest-6/cf_genpot.inp +++ b/tests/Fist/regtest-6/cf_genpot.inp @@ -1,3 +1,18 @@ +&GLOBAL + PROGRAM CP2K + PROJECT cf_genpot + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TEMPERATURE 0.0 + TIMESTEP 0.25 + &END MD +&END MOTION + #This input shows how to produce the same results of cf.inp skipping code manipulation &FORCE_EVAL METHOD FIST @@ -13,35 +28,35 @@ &END CHARGE &NONBONDED &GENPOT - atoms O O + ATOMS O O FUNCTION a1/(r**a2)-a3*EXP(-a4*(r-a5)**2)-a6*EXP(-a7*(r-a8)**2) PARAMETERS a1 a2 a3 a4 a5 a6 a7 a8 - VALUES 1.1980729808482192E+04 8.8590999999999998 3.9840036159964918E-04 1.1201140711367266 6.4250688553322552 3.9840036159964918E-04 0.4200427766762724 8.5037676026456328 + RCUT 5.0 + VALUES 1.1980729808482192E+04 8.8590999999999998 3.9840036159964918E-04 1.1201140711367266 6.4250688553322552 3.9840036159964918E-04 0.4200427766762724 8.5037676026456328 VARIABLES r - RCUT 5.0 &END GENPOT &GENPOT - atoms O H - FUNCTION a1/(r**a2)-a3/(1.0+EXP(a4*(r-a5)))-a6/(1.0+EXP(a7*(r-a8))) + ATOMS O H + FUNCTION a1/(r**a2)-a3/(1.0+EXP(a4*(r-a5)))-a6/(1.0+EXP(a7*(r-a8))) PARAMETERS a1 a2 a3 a4 a5 a6 a7 a8 - VALUES 3.4655842820128613 9.1991200000000006 1.5936014463985966E-02 21.1670883320000023 1.9842124406173143 6.3744057855943869E-03 2.9067968640523154 4.1573974946267542 + RCUT 5.0 + VALUES 3.4655842820128613 9.1991200000000006 1.5936014463985966E-02 21.1670883320000023 1.9842124406173143 6.3744057855943869E-03 2.9067968640523154 4.1573974946267542 VARIABLES r - RCUT 5.0 &END GENPOT &GENPOT - atoms H H + ATOMS H H FUNCTION a1/(1.0+EXP(a2*(r-a3)))-a4*EXP(-a5*(r-a6)**2) PARAMETERS a1 a2 a3 a4 a5 a6 - VALUES 2.8684826035174742E-02 21.1670883320000023 3.8739385745385655 2.7091224588776143E-02 2.1343129559919420 2.7448461067819574 + RCUT 5.0 + VALUES 2.8684826035174742E-02 21.1670883320000023 3.8739385745385655 2.7091224588776143E-02 2.1343129559919420 2.7448461067819574 VARIABLES r - RCUT 5.0 &END GENPOT &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 36 O_SPLINE 6 &END EWALD @@ -52,28 +67,15 @@ ABC 20.0 20.0 20.0 &END CELL &COORD -O 0.836735 0.866553 0.738297 -H 0.988303 -0.0654354 0.557851 -H -0.119091 0.952436 0.682081 -O 2.41925 2.37149 2.51081 -H 2.86077 2.93048 1.86663 -H 1.85221 1.82412 1.9423 + O 0.836735 0.866553 0.738297 + H 0.988303 -0.0654354 0.557851 + H -0.119091 0.952436 0.682081 + O 2.41925 2.37149 2.51081 + H 2.86077 2.93048 1.86663 + H 1.85221 1.82412 1.9423 &END COORD &TOPOLOGY CONNECTIVITY OFF &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT cf_genpot - PROGRAM CP2K - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 1 - TIMESTEP 0.25 - TEMPERATURE 0.0 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-6/cf_genpot_debug.inp b/tests/Fist/regtest-6/cf_genpot_debug.inp index 3c27655d6d..41f5bdd574 100644 --- a/tests/Fist/regtest-6/cf_genpot_debug.inp +++ b/tests/Fist/regtest-6/cf_genpot_debug.inp @@ -1,6 +1,16 @@ +&GLOBAL + PROGRAM CP2K + PROJECT cf_genpot_debug + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG +&END DEBUG + #This input shows how to produce the same results of cf.inp skipping code manipulation &FORCE_EVAL METHOD FIST + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD &CHARGE @@ -13,35 +23,35 @@ &END CHARGE &NONBONDED &GENPOT - atoms O O + ATOMS O O FUNCTION a1/(r**a2)-a3*EXP(-a4*(r-a5)**2)-a6*EXP(-a7*(r-a8)**2) PARAMETERS a1 a2 a3 a4 a5 a6 a7 a8 - VALUES 1.1980729808482192E+04 8.8590999999999998 3.9840036159964918E-04 1.1201140711367266 6.4250688553322552 3.9840036159964918E-04 0.4200427766762724 8.5037676026456328 + RCUT 5.0 + VALUES 1.1980729808482192E+04 8.8590999999999998 3.9840036159964918E-04 1.1201140711367266 6.4250688553322552 3.9840036159964918E-04 0.4200427766762724 8.5037676026456328 VARIABLES r - RCUT 5.0 &END GENPOT &GENPOT - atoms O H - FUNCTION a1/(r**a2)-a3/(1.0+EXP(a4*(r-a5)))-a6/(1.0+EXP(a7*(r-a8))) + ATOMS O H + FUNCTION a1/(r**a2)-a3/(1.0+EXP(a4*(r-a5)))-a6/(1.0+EXP(a7*(r-a8))) PARAMETERS a1 a2 a3 a4 a5 a6 a7 a8 - VALUES 3.4655842820128613 9.1991200000000006 1.5936014463985966E-02 21.1670883320000023 1.9842124406173143 6.3744057855943869E-03 2.9067968640523154 4.1573974946267542 + RCUT 5.0 + VALUES 3.4655842820128613 9.1991200000000006 1.5936014463985966E-02 21.1670883320000023 1.9842124406173143 6.3744057855943869E-03 2.9067968640523154 4.1573974946267542 VARIABLES r - RCUT 5.0 &END GENPOT &GENPOT - atoms H H + ATOMS H H FUNCTION a1/(1.0+EXP(a2*(r-a3)))-a4*EXP(-a5*(r-a6)**2) PARAMETERS a1 a2 a3 a4 a5 a6 - VALUES 2.8684826035174742E-02 21.1670883320000023 3.8739385745385655 2.7091224588776143E-02 2.1343129559919420 2.7448461067819574 + RCUT 5.0 + VALUES 2.8684826035174742E-02 21.1670883320000023 3.8739385745385655 2.7091224588776143E-02 2.1343129559919420 2.7448461067819574 VARIABLES r - RCUT 5.0 &END GENPOT &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 35 O_SPLINE 6 &END EWALD @@ -52,23 +62,15 @@ ABC 20.0 20.0 20.0 &END CELL &COORD -O 0.836735 0.866553 0.738297 -H 0.988303 -0.0654354 0.557851 -H -0.119091 0.952436 0.682081 -O 2.41925 2.37149 2.51081 -H 2.86077 2.93048 1.86663 -H 1.85221 1.82412 1.9423 + O 0.836735 0.866553 0.738297 + H 0.988303 -0.0654354 0.557851 + H -0.119091 0.952436 0.682081 + O 2.41925 2.37149 2.51081 + H 2.86077 2.93048 1.86663 + H 1.85221 1.82412 1.9423 &END COORD &TOPOLOGY CONNECTIVITY OFF &END TOPOLOGY &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PROJECT cf_genpot_debug - PROGRAM CP2K - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG -&END diff --git a/tests/Fist/regtest-6/cubane_0.inp b/tests/Fist/regtest-6/cubane_0.inp index 7603d07453..db96ed6b0b 100644 --- a/tests/Fist/regtest-6/cubane_0.inp +++ b/tests/Fist/regtest-6/cubane_0.inp @@ -1,21 +1,39 @@ +&GLOBAL + PRINT_LEVEL DEBUG + PROJECT cubane_0 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 50 + &END GEO_OPT + &PRINT + &TRAJECTORY + FILENAME __STD_OUT__ + FORMAT ATOMIC + &END TRAJECTORY + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD + EI_SCALE14 0.83333333333333333333 + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/cubane.pot + SHIFT_CUTOFF .false. ! PARM91 ! VDW_SCALE14 0.5 ! EI_SCALE14 0.5 ! PARM94 and Following VDW_SCALE14 0.5 - EI_SCALE14 0.83333333333333333333 - parm_file_name ../sample_pot/cubane.pot - parmtype CHM - SHIFT_CUTOFF .false. &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .36 + EWALD_TYPE spme GMAX 64 &END EWALD &END POISSON @@ -24,32 +42,16 @@ &CELL ABC 30.0 30.0 30.0 &END CELL - &TOPOLOGY - CONN_FILE_NAME ../sample_psf/cubane.psf - CONNECTIVITY PSF - COORD_FILE_NAME ../sample_pdb/cubane_0.pdb - COORDINATE PDB - &END TOPOLOGY &PRINT &TOPOLOGY_INFO UTIL_INFO - &END - &END + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY PSF + CONN_FILE_NAME ../sample_psf/cubane.psf + COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/cubane_0.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT cubane_0 - PRINT_LEVEL DEBUG - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 50 - &END - &PRINT - &TRAJECTORY - FILENAME __STD_OUT__ - FORMAT ATOMIC - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-6/cubane_15.inp b/tests/Fist/regtest-6/cubane_15.inp index aea03c06ee..1652c4fcfc 100644 --- a/tests/Fist/regtest-6/cubane_15.inp +++ b/tests/Fist/regtest-6/cubane_15.inp @@ -1,21 +1,45 @@ +&GLOBAL + PRINT_LEVEL DEBUG + PROJECT cubane_15 + RUN_TYPE GEO_OPT + #RUN_TYPE MD +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 50 + &END GEO_OPT + &MD + ENSEMBLE NPT_F + STEPS 5 + TIMESTEP 0.5 + &END MD + &PRINT + &TRAJECTORY + FILENAME __STD_OUT__ + FORMAT ATOMIC + &END TRAJECTORY + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD + EI_SCALE14 0.83333333333333333333 + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/cubane.pot + SHIFT_CUTOFF .false. ! PARM91 ! VDW_SCALE14 0.5 ! EI_SCALE14 0.5 ! PARM94 and Following VDW_SCALE14 0.5 - EI_SCALE14 0.83333333333333333333 - parm_file_name ../sample_pot/cubane.pot - parmtype CHM - SHIFT_CUTOFF .false. &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .36 + EWALD_TYPE spme GMAX 64 &END EWALD &END POISSON @@ -24,38 +48,16 @@ &CELL ABC 30.0 30.0 30.0 &END CELL - &TOPOLOGY - CONN_FILE_NAME ../sample_psf/cubane.psf - CONNECTIVITY PSF - COORD_FILE_NAME ../sample_pdb/cubane_15.pdb - COORDINATE PDB - &END TOPOLOGY &PRINT &TOPOLOGY_INFO UTIL_INFO - &END - &END + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY PSF + CONN_FILE_NAME ../sample_psf/cubane.psf + COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/cubane_15.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT cubane_15 - PRINT_LEVEL DEBUG - RUN_TYPE GEO_OPT - #RUN_TYPE MD -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 50 - &END - &MD - ENSEMBLE NPT_F - STEPS 5 - TIMESTEP 0.5 - &END - &PRINT - &TRAJECTORY - FILENAME __STD_OUT__ - FORMAT ATOMIC - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-6/ethene_colv1_g.inp b/tests/Fist/regtest-6/ethene_colv1_g.inp index 37cf8d0cc2..148e23efdb 100644 --- a/tests/Fist/regtest-6/ethene_colv1_g.inp +++ b/tests/Fist/regtest-6/ethene_colv1_g.inp @@ -1,9 +1,35 @@ +&GLOBAL + PROJECT ethene_colv1_g + RUN_TYPE md +&END GLOBAL + +&MOTION + &CONSTRAINT + &COLLECTIVE + COLVAR 1 + MOLECULE 1 + TARGET 2.09433 + &END COLLECTIVE + &COLLECTIVE + COLVAR 2 + MOLECULE 1 + TARGET 2.09433 + &END COLLECTIVE + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 50 + TEMPERATURE 500 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/charmm.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/charmm.pot &CHARGE ATOM CE2 CHARGE -0.42 @@ -15,8 +41,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -26,67 +52,43 @@ &CELL ABC 24.955 24.955 24.955 &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/ethene.pdb - COORDINATE pdb - &END TOPOLOGY &COLVAR &ANGLE + ATOMS 1 2 3 &POINT - TYPE GEO_CENTER ATOMS 6 - &END - &POINT TYPE GEO_CENTER + &END POINT + &POINT ATOMS 2 - &END - &POINT TYPE GEO_CENTER + &END POINT + &POINT ATOMS 4 - &END - ATOMS 1 2 3 - &END - &END + TYPE GEO_CENTER + &END POINT + &END ANGLE + &END COLVAR &COLVAR &ANGLE - &POINT - TYPE GEO_CENTER - ATOMS 5 - &END - &POINT - TYPE GEO_CENTER - ATOMS 1 - &END - &POINT - TYPE GEO_CENTER - ATOMS 3 - &END ATOMS 1 2 3 - &END - &END + &POINT + ATOMS 5 + TYPE GEO_CENTER + &END POINT + &POINT + ATOMS 1 + TYPE GEO_CENTER + &END POINT + &POINT + ATOMS 3 + TYPE GEO_CENTER + &END POINT + &END ANGLE + &END COLVAR + &TOPOLOGY + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/ethene.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ethene_colv1_g - RUN_TYPE md -&END GLOBAL -&MOTION - &CONSTRAINT - &COLLECTIVE - TARGET 2.09433 - MOLECULE 1 - COLVAR 1 - &END COLLECTIVE - &COLLECTIVE - TARGET 2.09433 - MOLECULE 1 - COLVAR 2 - &END COLLECTIVE - &END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 50 - TIMESTEP 0.5 - TEMPERATURE 500 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-6/ethene_colv2_g.inp b/tests/Fist/regtest-6/ethene_colv2_g.inp index 9d2808a45a..de25a15b48 100644 --- a/tests/Fist/regtest-6/ethene_colv2_g.inp +++ b/tests/Fist/regtest-6/ethene_colv2_g.inp @@ -1,9 +1,35 @@ +&GLOBAL + PROJECT ethene_colv2_g + RUN_TYPE md +&END GLOBAL + +&MOTION + &CONSTRAINT + &COLLECTIVE + COLVAR 1 + MOLECULE 1 + TARGET 0.34905 + &END COLLECTIVE + &COLLECTIVE + COLVAR 2 + MOLECULE 1 + TARGET 2.09433 + &END COLLECTIVE + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 50 + TEMPERATURE 500 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/charmm.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/charmm.pot &CHARGE ATOM CE2 CHARGE -0.42 @@ -15,8 +41,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -26,71 +52,47 @@ &CELL ABC 24.955 24.955 24.955 &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/ethene.pdb - COORDINATE pdb - &END TOPOLOGY &COLVAR &TORSION - &POINT - TYPE GEO_CENTER - ATOMS 3 - &END - &POINT - TYPE GEO_CENTER - ATOMS 2 - &END - &POINT - TYPE GEO_CENTER - ATOMS 1 - &END - &POINT - TYPE GEO_CENTER - ATOMS 4 - &END ATOMS 1 2 3 4 - &END - &END + &POINT + ATOMS 3 + TYPE GEO_CENTER + &END POINT + &POINT + ATOMS 2 + TYPE GEO_CENTER + &END POINT + &POINT + ATOMS 1 + TYPE GEO_CENTER + &END POINT + &POINT + ATOMS 4 + TYPE GEO_CENTER + &END POINT + &END TORSION + &END COLVAR &COLVAR &ANGLE - &POINT - TYPE GEO_CENTER - ATOMS 5 - &END - &POINT - TYPE GEO_CENTER - ATOMS 1 - &END - &POINT - TYPE GEO_CENTER - ATOMS 3 - &END ATOMS 1 2 3 - &END - &END + &POINT + ATOMS 5 + TYPE GEO_CENTER + &END POINT + &POINT + ATOMS 1 + TYPE GEO_CENTER + &END POINT + &POINT + ATOMS 3 + TYPE GEO_CENTER + &END POINT + &END ANGLE + &END COLVAR + &TOPOLOGY + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/ethene.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ethene_colv2_g - RUN_TYPE md -&END GLOBAL -&MOTION - &CONSTRAINT - &COLLECTIVE - TARGET 0.34905 - MOLECULE 1 - COLVAR 1 - &END COLLECTIVE - &COLLECTIVE - TARGET 2.09433 - MOLECULE 1 - COLVAR 2 - &END COLLECTIVE - &END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 50 - TIMESTEP 0.5 - TEMPERATURE 500 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-6/extern_pot-test-01.inp b/tests/Fist/regtest-6/extern_pot-test-01.inp index c28cc2a74c..503e94ace7 100644 --- a/tests/Fist/regtest-6/extern_pot-test-01.inp +++ b/tests/Fist/regtest-6/extern_pot-test-01.inp @@ -1,31 +1,45 @@ +&GLOBAL + PROJECT extern_pot-test-01 + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 85.0 + TIMESTEP 1. + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &EXTERNAL_POTENTIAL - FUNCTION sin(0.5*X)+cos(2.0*Y)-0.03*Z ATOMS_LIST 1 - &END - &EXTERNAL_POTENTIAL FUNCTION sin(0.5*X)+cos(2.0*Y)-0.03*Z + &END EXTERNAL_POTENTIAL + &EXTERNAL_POTENTIAL ATOMS_LIST 2 - &END - &EXTERNAL_POTENTIAL FUNCTION sin(0.5*X)+cos(2.0*Y)-0.03*Z + &END EXTERNAL_POTENTIAL + &EXTERNAL_POTENTIAL ATOMS_LIST 3 - &END + FUNCTION sin(0.5*X)+cos(2.0*Y)-0.03*Z + &END EXTERNAL_POTENTIAL &MM &FORCEFIELD - &NONBONDED - &LENNARD-JONES - atoms Ar Ar - EPSILON 119.8 - SIGMA 3.405 - RCUT 8.4 - &END LENNARD-JONES - &END NONBONDED &CHARGE ATOM Ar CHARGE 0.0 &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS Ar Ar + EPSILON 119.8 + RCUT 8.4 + SIGMA 3.405 + &END LENNARD-JONES + &END NONBONDED &END FORCEFIELD &POISSON &EWALD @@ -38,23 +52,11 @@ ABC 10.0 10.0 10.0 &END CELL &COORD - Ar 2.5 2.5 2.0 - Ar 5.0 5.0 5.0 - Ar 4.0 2.0 8.0 + Ar 2.5 2.5 2.0 + Ar 5.0 5.0 5.0 + Ar 4.0 2.0 8.0 &END COORD &TOPOLOGY &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT extern_pot-test-01 - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 1. - TEMPERATURE 85.0 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-6/extern_pot-test-02.inp b/tests/Fist/regtest-6/extern_pot-test-02.inp index ced3a246fc..1fe292d72e 100644 --- a/tests/Fist/regtest-6/extern_pot-test-02.inp +++ b/tests/Fist/regtest-6/extern_pot-test-02.inp @@ -1,27 +1,41 @@ +&GLOBAL + PROJECT extern_pot-test-02 + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 85.0 + TIMESTEP 1. + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &EXTERNAL_POTENTIAL - FUNCTION sin(0.5*X)+cos(2.0*Y)-0.03*Z ATOMS_LIST 1 - &END - &EXTERNAL_POTENTIAL FUNCTION sin(0.5*X)+cos(2.0*Y)-0.03*Z + &END EXTERNAL_POTENTIAL + &EXTERNAL_POTENTIAL ATOMS_LIST 2..3 - &END + FUNCTION sin(0.5*X)+cos(2.0*Y)-0.03*Z + &END EXTERNAL_POTENTIAL &MM &FORCEFIELD - &NONBONDED - &LENNARD-JONES - atoms Ar Ar - EPSILON 119.8 - SIGMA 3.405 - RCUT 8.4 - &END LENNARD-JONES - &END NONBONDED &CHARGE ATOM Ar CHARGE 0.0 &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS Ar Ar + EPSILON 119.8 + RCUT 8.4 + SIGMA 3.405 + &END LENNARD-JONES + &END NONBONDED &END FORCEFIELD &POISSON &EWALD @@ -34,23 +48,11 @@ ABC 10.0 10.0 10.0 &END CELL &COORD - Ar 2.5 2.5 2.0 - Ar 5.0 5.0 5.0 - Ar 4.0 2.0 8.0 + Ar 2.5 2.5 2.0 + Ar 5.0 5.0 5.0 + Ar 4.0 2.0 8.0 &END COORD &TOPOLOGY &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT extern_pot-test-02 - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 1. - TEMPERATURE 85.0 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-6/extern_pot-test-03.inp b/tests/Fist/regtest-6/extern_pot-test-03.inp index 353eac208c..7c7c64ea3e 100644 --- a/tests/Fist/regtest-6/extern_pot-test-03.inp +++ b/tests/Fist/regtest-6/extern_pot-test-03.inp @@ -1,22 +1,36 @@ +&GLOBAL + PROJECT extern_pot-test-03 + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 85.0 + TIMESTEP 1. + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &EXTERNAL_POTENTIAL FUNCTION sin(0.5*X)+cos(2.0*Y)-0.03*Z - &END + &END EXTERNAL_POTENTIAL &MM &FORCEFIELD - &NONBONDED - &LENNARD-JONES - atoms Ar Ar - EPSILON 119.8 - SIGMA 3.405 - RCUT 8.4 - &END LENNARD-JONES - &END NONBONDED &CHARGE ATOM Ar CHARGE 0.0 &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS Ar Ar + EPSILON 119.8 + RCUT 8.4 + SIGMA 3.405 + &END LENNARD-JONES + &END NONBONDED &END FORCEFIELD &POISSON &EWALD @@ -29,23 +43,11 @@ ABC 10.0 10.0 10.0 &END CELL &COORD - Ar 2.5 2.5 2.0 - Ar 5.0 5.0 5.0 - Ar 4.0 2.0 8.0 + Ar 2.5 2.5 2.0 + Ar 5.0 5.0 5.0 + Ar 4.0 2.0 8.0 &END COORD &TOPOLOGY &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT extern_pot-test-03 - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 1. - TEMPERATURE 85.0 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-6/nh3-meta-1_g.inp b/tests/Fist/regtest-6/nh3-meta-1_g.inp index 3db234c0ee..784283a313 100644 --- a/tests/Fist/regtest-6/nh3-meta-1_g.inp +++ b/tests/Fist/regtest-6/nh3-meta-1_g.inp @@ -1,14 +1,43 @@ +&GLOBAL + PROJECT nh3-meta-1_g + RUN_TYPE md +&END GLOBAL + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS + LAGRANGE + NT_HILLS 3 + WW 1.0e-2 + &METAVAR + COLVAR 1 + LAMBDA 0.1 + MASS 10.0 + SCALE 0.02 + &END METAVAR + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVE + STEPS 50 + TEMPERATURE 300.0 + TEMP_TOL 10.0 + TIMESTEP 1.0 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/nh3.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/nh3.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 O_SPLINE 6 &END EWALD @@ -18,60 +47,33 @@ &CELL ABC 10.0 10.0 10.0 &END CELL - &TOPOLOGY - CONN_FILE_NAME ../sample_psf/nh3.psf - CONNECTIVITY UPSF - COORD_FILE_NAME ../sample_pdb/nh3_1mol.pdb - COORDINATE pdb - &END TOPOLOGY &COLVAR - &DISTANCE_POINT_PLANE + &DISTANCE_POINT_PLANE + ATOMS_PLANE 2 1 4 + ATOM_POINT 3 &POINT - TYPE GEO_CENTER ATOMS 3 - &END - &POINT TYPE GEO_CENTER + &END POINT + &POINT ATOMS 2 - &END - &POINT TYPE GEO_CENTER + &END POINT + &POINT ATOMS 1 - &END - &POINT TYPE GEO_CENTER + &END POINT + &POINT ATOMS 4 - &END - ATOMS_PLANE 2 1 4 - ATOM_POINT 3 - &END DISTANCE_POINT_PLANE + TYPE GEO_CENTER + &END POINT + &END DISTANCE_POINT_PLANE &END COLVAR + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE_NAME ../sample_psf/nh3.psf + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/nh3_1mol.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT nh3-meta-1_g - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 50 - TIMESTEP 1.0 - TEMPERATURE 300.0 - TEMP_TOL 10.0 - &END MD - &FREE_ENERGY - &METADYN - DO_HILLS - LAGRANGE - NT_HILLS 3 - WW 1.0e-2 - &METAVAR - LAMBDA 0.1 - MASS 10.0 - SCALE 0.02 - COLVAR 1 - &END METAVAR - &END METADYN - &END -&END MOTION diff --git a/tests/Fist/regtest-6/siepmann_sprik_H3O.inp b/tests/Fist/regtest-6/siepmann_sprik_H3O.inp index 27d7d45d27..da4ad474aa 100644 --- a/tests/Fist/regtest-6/siepmann_sprik_H3O.inp +++ b/tests/Fist/regtest-6/siepmann_sprik_H3O.inp @@ -7,657 +7,657 @@ &MD ENSEMBLE NVE STEPS 2 - TIMESTEP 0.1 TEMPERATURE 4000.0 + TIMESTEP 0.1 &END MD &END MOTION &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 1 2 3 + FORCE_EVAL_ORDER 1 2 3 MULTIPLE_SUBSYS T -&END +&END MULTIPLE_FORCE_EVALS &FORCE_EVAL METHOD MIXED &MIXED GROUP_PARTITION 1 1 - MIXING_TYPE GENMIX - &GENERIC - # X: Energy force_eval 2 - # Y: Energy force_eval 3 - MIXING_FUNCTION X+Y - VARIABLES X Y - &END - &PRINT - &DIPOLE OFF - &END - &END - &END + MIXING_TYPE GENMIX + &GENERIC + # X: Energy force_eval 2 + # Y: Energy force_eval 3 + MIXING_FUNCTION X+Y + VARIABLES X Y + &END GENERIC + &PRINT + &DIPOLE OFF + &END DIPOLE + &END PRINT + &END MIXED &SUBSYS &CELL - ABC 33.2623 28.8060 35.0 - ALPHA_BETA_GAMMA 90.0 90.0 90.0 + ABC 33.2623 28.8060 35.0 + ALPHA_BETA_GAMMA 90.0 90.0 90.0 &END CELL &COORD - Pt 0.000000 0.000000 0.000000 - Pt 1.385929 2.400500 0.000000 - Pt 2.771859 0.000000 0.000000 - Pt 4.157788 2.400500 0.000000 - Pt 5.543717 0.000000 0.000000 - Pt 6.929646 2.400500 0.000000 - Pt 8.315576 0.000000 0.000000 - Pt 9.701505 2.400500 0.000000 - Pt 11.087434 0.000000 0.000000 - Pt 12.473363 2.400500 0.000000 - Pt 13.859293 0.000000 0.000000 - Pt 15.245222 2.400500 0.000000 - Pt 16.631151 0.000000 0.000000 - Pt 18.017080 2.400500 0.000000 - Pt 19.403009 0.000000 0.000000 - Pt 20.788939 2.400500 0.000000 - Pt 22.174868 0.000000 0.000000 - Pt 23.560799 2.400500 0.000000 - Pt 24.946728 0.000000 0.000000 - Pt 26.332657 2.400500 0.000000 - Pt 27.718584 0.000000 0.000000 - Pt 29.104515 2.400500 0.000000 - Pt 30.490444 0.000000 0.000000 - Pt 31.876373 2.400500 0.000000 - Pt 0.000000 4.801000 0.000000 - Pt 1.385929 7.201499 0.000000 - Pt 2.771859 4.801000 0.000000 - Pt 4.157788 7.201499 0.000000 - Pt 5.543717 4.801000 0.000000 - Pt 6.929646 7.201499 0.000000 - Pt 8.315576 4.801000 0.000000 - Pt 9.701505 7.201499 0.000000 - Pt 11.087434 4.801000 0.000000 - Pt 12.473363 7.201499 0.000000 - Pt 13.859293 4.801000 0.000000 - Pt 15.245222 7.201499 0.000000 - Pt 16.631151 4.801000 0.000000 - Pt 18.017080 7.201499 0.000000 - Pt 19.403009 4.801000 0.000000 - Pt 20.788939 7.201499 0.000000 - Pt 22.174868 4.801000 0.000000 - Pt 23.560799 7.201499 0.000000 - Pt 24.946728 4.801000 0.000000 - Pt 26.332657 7.201499 0.000000 - Pt 27.718584 4.801000 0.000000 - Pt 29.104515 7.201499 0.000000 - Pt 30.490444 4.801000 0.000000 - Pt 31.876373 7.201499 0.000000 - Pt 0.000000 9.601999 0.000000 - Pt 1.385929 12.002499 0.000000 - Pt 2.771859 9.601999 0.000000 - Pt 4.157788 12.002499 0.000000 - Pt 5.543717 9.601999 0.000000 - Pt 6.929646 12.002499 0.000000 - Pt 8.315576 9.601999 0.000000 - Pt 9.701505 12.002499 0.000000 - Pt 11.087434 9.601999 0.000000 - Pt 12.473363 12.002499 0.000000 - Pt 13.859293 9.601999 0.000000 - Pt 15.245222 12.002499 0.000000 - Pt 16.631151 9.601999 0.000000 - Pt 18.017080 12.002499 0.000000 - Pt 19.403009 9.601999 0.000000 - Pt 20.788939 12.002499 0.000000 - Pt 22.174868 9.601999 0.000000 - Pt 23.560799 12.002499 0.000000 - Pt 24.946728 9.601999 0.000000 - Pt 26.332657 12.002499 0.000000 - Pt 27.718584 9.601999 0.000000 - Pt 29.104515 12.002499 0.000000 - Pt 30.490444 9.601999 0.000000 - Pt 31.876373 12.002499 0.000000 - Pt 0.000000 14.402999 0.000000 - Pt 1.385929 16.803499 0.000000 - Pt 2.771859 14.402999 0.000000 - Pt 4.157788 16.803499 0.000000 - Pt 5.543717 14.402999 0.000000 - Pt 6.929646 16.803499 0.000000 - Pt 8.315576 14.402999 0.000000 - Pt 9.701505 16.803499 0.000000 - Pt 11.087434 14.402999 0.000000 - Pt 12.473363 16.803499 0.000000 - Pt 13.859293 14.402999 0.000000 - Pt 15.245222 16.803499 0.000000 - Pt 16.631151 14.402999 0.000000 - Pt 18.017080 16.803499 0.000000 - Pt 19.403009 14.402999 0.000000 - Pt 20.788939 16.803499 0.000000 - Pt 22.174868 14.402999 0.000000 - Pt 23.560799 16.803499 0.000000 - Pt 24.946728 14.402999 0.000000 - Pt 26.332657 16.803499 0.000000 - Pt 27.718584 14.402999 0.000000 - Pt 29.104515 16.803499 0.000000 - Pt 30.490444 14.402999 0.000000 - Pt 31.876373 16.803499 0.000000 - Pt 0.000000 19.203999 0.000000 - Pt 1.385929 21.604498 0.000000 - Pt 2.771859 19.203999 0.000000 - Pt 4.157788 21.604498 0.000000 - Pt 5.543717 19.203999 0.000000 - Pt 6.929646 21.604498 0.000000 - Pt 8.315576 19.203999 0.000000 - Pt 9.701505 21.604498 0.000000 - Pt 11.087434 19.203999 0.000000 - Pt 12.473363 21.604498 0.000000 - Pt 13.859293 19.203999 0.000000 - Pt 15.245222 21.604498 0.000000 - Pt 16.631151 19.203999 0.000000 - Pt 18.017080 21.604498 0.000000 - Pt 19.403009 19.203999 0.000000 - Pt 20.788939 21.604498 0.000000 - Pt 22.174868 19.203999 0.000000 - Pt 23.560799 21.604498 0.000000 - Pt 24.946728 19.203999 0.000000 - Pt 26.332657 21.604498 0.000000 - Pt 27.718584 19.203999 0.000000 - Pt 29.104515 21.604498 0.000000 - Pt 30.490444 19.203999 0.000000 - Pt 31.876373 21.604498 0.000000 - Pt 0.000000 24.004997 0.000000 - Pt 1.385929 26.405499 0.000000 - Pt 2.771859 24.004997 0.000000 - Pt 4.157788 26.405499 0.000000 - Pt 5.543717 24.004997 0.000000 - Pt 6.929646 26.405499 0.000000 - Pt 8.315576 24.004997 0.000000 - Pt 9.701505 26.405499 0.000000 - Pt 11.087434 24.004997 0.000000 - Pt 12.473363 26.405499 0.000000 - Pt 13.859293 24.004997 0.000000 - Pt 15.245222 26.405499 0.000000 - Pt 16.631151 24.004997 0.000000 - Pt 18.017080 26.405499 0.000000 - Pt 19.403009 24.004997 0.000000 - Pt 20.788939 26.405499 0.000000 - Pt 22.174868 24.004997 0.000000 - Pt 23.560799 26.405499 0.000000 - Pt 24.946728 24.004997 0.000000 - Pt 26.332657 26.405499 0.000000 - Pt 27.718584 24.004997 0.000000 - Pt 29.104515 26.405499 0.000000 - Pt 30.490444 24.004997 0.000000 - Pt 31.876373 26.405499 0.000000 - Pt 1.385929 0.800167 2.263213 - Pt 0.000000 3.200666 2.263213 - Pt 4.157788 0.800167 2.263213 - Pt 2.771859 3.200666 2.263213 - Pt 6.929646 0.800167 2.263213 - Pt 5.543717 3.200666 2.263213 - Pt 9.701505 0.800167 2.263213 - Pt 8.315576 3.200666 2.263213 - Pt 12.473363 0.800167 2.263213 - Pt 11.087434 3.200666 2.263213 - Pt 15.245222 0.800167 2.263213 - Pt 13.859293 3.200666 2.263213 - Pt 18.017080 0.800167 2.263213 - Pt 16.631151 3.200666 2.263213 - Pt 20.788939 0.800167 2.263213 - Pt 19.403009 3.200666 2.263213 - Pt 23.560799 0.800167 2.263213 - Pt 22.174868 3.200666 2.263213 - Pt 26.332657 0.800167 2.263213 - Pt 24.946728 3.200666 2.263213 - Pt 29.104515 0.800167 2.263213 - Pt 27.718584 3.200666 2.263213 - Pt 31.876373 0.800167 2.263213 - Pt 30.490444 3.200666 2.263213 - Pt 1.385929 5.601166 2.263213 - Pt 0.000000 8.001666 2.263213 - Pt 4.157788 5.601166 2.263213 - Pt 2.771859 8.001666 2.263213 - Pt 6.929646 5.601166 2.263213 - Pt 5.543717 8.001666 2.263213 - Pt 9.701505 5.601166 2.263213 - Pt 8.315576 8.001666 2.263213 - Pt 12.473363 5.601166 2.263213 - Pt 11.087434 8.001666 2.263213 - Pt 15.245222 5.601166 2.263213 - Pt 13.859293 8.001666 2.263213 - Pt 18.017080 5.601166 2.263213 - Pt 16.631151 8.001666 2.263213 - Pt 20.788939 5.601166 2.263213 - Pt 19.403009 8.001666 2.263213 - Pt 23.560799 5.601166 2.263213 - Pt 22.174868 8.001666 2.263213 - Pt 26.332657 5.601166 2.263213 - Pt 24.946728 8.001666 2.263213 - Pt 29.104515 5.601166 2.263213 - Pt 27.718584 8.001666 2.263213 - Pt 31.876373 5.601166 2.263213 - Pt 30.490444 8.001666 2.263213 - Pt 1.385929 10.402166 2.263213 - Pt 0.000000 12.802666 2.263213 - Pt 4.157788 10.402166 2.263213 - Pt 2.771859 12.802666 2.263213 - Pt 6.929646 10.402166 2.263213 - Pt 5.543717 12.802666 2.263213 - Pt 9.701505 10.402166 2.263213 - Pt 8.315576 12.802666 2.263213 - Pt 12.473363 10.402166 2.263213 - Pt 11.087434 12.802666 2.263213 - Pt 15.245222 10.402166 2.263213 - Pt 13.859293 12.802666 2.263213 - Pt 18.017080 10.402166 2.263213 - Pt 16.631151 12.802666 2.263213 - Pt 20.788939 10.402166 2.263213 - Pt 19.403009 12.802666 2.263213 - Pt 23.560799 10.402166 2.263213 - Pt 22.174868 12.802666 2.263213 - Pt 26.332657 10.402166 2.263213 - Pt 24.946728 12.802666 2.263213 - Pt 29.104515 10.402166 2.263213 - Pt 27.718584 12.802666 2.263213 - Pt 31.876373 10.402166 2.263213 - Pt 30.490444 12.802666 2.263213 - Pt 1.385929 15.203165 2.263213 - Pt 0.000000 17.603664 2.263213 - Pt 4.157788 15.203165 2.263213 - Pt 2.771859 17.603664 2.263213 - Pt 6.929646 15.203165 2.263213 - Pt 5.543717 17.603664 2.263213 - Pt 9.701505 15.203165 2.263213 - Pt 8.315576 17.603664 2.263213 - Pt 12.473363 15.203165 2.263213 - Pt 11.087434 17.603664 2.263213 - Pt 15.245222 15.203165 2.263213 - Pt 13.859293 17.603664 2.263213 - Pt 18.017080 15.203165 2.263213 - Pt 16.631151 17.603664 2.263213 - Pt 20.788939 15.203165 2.263213 - Pt 19.403009 17.603664 2.263213 - Pt 23.560799 15.203165 2.263213 - Pt 22.174868 17.603664 2.263213 - Pt 26.332657 15.203165 2.263213 - Pt 24.946728 17.603664 2.263213 - Pt 29.104515 15.203165 2.263213 - Pt 27.718584 17.603664 2.263213 - Pt 31.876373 15.203165 2.263213 - Pt 30.490444 17.603664 2.263213 - Pt 1.385929 20.004166 2.263213 - Pt 0.000000 22.404665 2.263213 - Pt 4.157788 20.004166 2.263213 - Pt 2.771859 22.404665 2.263213 - Pt 6.929646 20.004166 2.263213 - Pt 5.543717 22.404665 2.263213 - Pt 9.701505 20.004166 2.263213 - Pt 8.315576 22.404665 2.263213 - Pt 12.473363 20.004166 2.263213 - Pt 11.087434 22.404665 2.263213 - Pt 15.245222 20.004166 2.263213 - Pt 13.859293 22.404665 2.263213 - Pt 18.017080 20.004166 2.263213 - Pt 16.631151 22.404665 2.263213 - Pt 20.788939 20.004166 2.263213 - Pt 19.403009 22.404665 2.263213 - Pt 23.560799 20.004166 2.263213 - Pt 22.174868 22.404665 2.263213 - Pt 26.332657 20.004166 2.263213 - Pt 24.946728 22.404665 2.263213 - Pt 29.104515 20.004166 2.263213 - Pt 27.718584 22.404665 2.263213 - Pt 31.876373 20.004166 2.263213 - Pt 30.490444 22.404665 2.263213 - Pt 1.385929 24.805164 2.263213 - Pt 0.000000 27.205664 2.263213 - Pt 4.157788 24.805164 2.263213 - Pt 2.771859 27.205664 2.263213 - Pt 6.929646 24.805164 2.263213 - Pt 5.543717 27.205664 2.263213 - Pt 9.701505 24.805164 2.263213 - Pt 8.315576 27.205664 2.263213 - Pt 12.473363 24.805164 2.263213 - Pt 11.087434 27.205664 2.263213 - Pt 15.245222 24.805164 2.263213 - Pt 13.859293 27.205664 2.263213 - Pt 18.017080 24.805164 2.263213 - Pt 16.631151 27.205664 2.263213 - Pt 20.788939 24.805164 2.263213 - Pt 19.403009 27.205664 2.263213 - Pt 23.560799 24.805164 2.263213 - Pt 22.174868 27.205664 2.263213 - Pt 26.332657 24.805164 2.263213 - Pt 24.946728 27.205664 2.263213 - Pt 29.104515 24.805164 2.263213 - Pt 27.718584 27.205664 2.263213 - Pt 31.876373 24.805164 2.263213 - Pt 30.490444 27.205664 2.263213 - Pt 0.000000 1.600333 4.526426 - Pt 1.385929 -0.800167 4.526426 - Pt 2.771859 1.600333 4.526426 - Pt 4.157788 -0.800167 4.526426 - Pt 5.543717 1.600333 4.526426 - Pt 6.929646 -0.800167 4.526426 - Pt 8.315576 1.600333 4.526426 - Pt 9.701505 -0.800167 4.526426 - Pt 11.087434 1.600333 4.526426 - Pt 12.473363 -0.800167 4.526426 - Pt 13.859293 1.600333 4.526426 - Pt 15.245222 -0.800167 4.526426 - Pt 16.631151 1.600333 4.526426 - Pt 18.017080 -0.800167 4.526426 - Pt 19.403009 1.600333 4.526426 - Pt 20.788939 -0.800167 4.526426 - Pt 22.174868 1.600333 4.526426 - Pt 23.560799 -0.800167 4.526426 - Pt 24.946728 1.600333 4.526426 - Pt 26.332657 -0.800167 4.526426 - Pt 27.718584 1.600333 4.526426 - Pt 29.104515 -0.800167 4.526426 - Pt 30.490444 1.600333 4.526426 - Pt 31.876373 -0.800167 4.526426 - Pt 0.000000 6.401333 4.526426 - Pt 1.385929 4.000833 4.526426 - Pt 2.771859 6.401333 4.526426 - Pt 4.157788 4.000833 4.526426 - Pt 5.543717 6.401333 4.526426 - Pt 6.929646 4.000833 4.526426 - Pt 8.315576 6.401333 4.526426 - Pt 9.701505 4.000833 4.526426 - Pt 11.087434 6.401333 4.526426 - Pt 12.473363 4.000833 4.526426 - Pt 13.859293 6.401333 4.526426 - Pt 15.245222 4.000833 4.526426 - Pt 16.631151 6.401333 4.526426 - Pt 18.017080 4.000833 4.526426 - Pt 19.403009 6.401333 4.526426 - Pt 20.788939 4.000833 4.526426 - Pt 22.174868 6.401333 4.526426 - Pt 23.560799 4.000833 4.526426 - Pt 24.946728 6.401333 4.526426 - Pt 26.332657 4.000833 4.526426 - Pt 27.718584 6.401333 4.526426 - Pt 29.104515 4.000833 4.526426 - Pt 30.490444 6.401333 4.526426 - Pt 31.876373 4.000833 4.526426 - Pt 0.000000 11.202332 4.526426 - Pt 1.385929 8.801833 4.526426 - Pt 2.771859 11.202332 4.526426 - Pt 4.157788 8.801833 4.526426 - Pt 5.543717 11.202332 4.526426 - Pt 6.929646 8.801833 4.526426 - Pt 8.315576 11.202332 4.526426 - Pt 9.701505 8.801833 4.526426 - Pt 11.087434 11.202332 4.526426 - Pt 12.473363 8.801833 4.526426 - Pt 13.859293 11.202332 4.526426 - Pt 15.245222 8.801833 4.526426 - Pt 16.631151 11.202332 4.526426 - Pt 18.017080 8.801833 4.526426 - Pt 19.403009 11.202332 4.526426 - Pt 20.788939 8.801833 4.526426 - Pt 22.174868 11.202332 4.526426 - Pt 23.560799 8.801833 4.526426 - Pt 24.946728 11.202332 4.526426 - Pt 26.332657 8.801833 4.526426 - Pt 27.718584 11.202332 4.526426 - Pt 29.104515 8.801833 4.526426 - Pt 30.490444 11.202332 4.526426 - Pt 31.876373 8.801833 4.526426 - Pt 0.000000 16.003332 4.526426 - Pt 1.385929 13.602832 4.526426 - Pt 2.771859 16.003332 4.526426 - Pt 4.157788 13.602832 4.526426 - Pt 5.543717 16.003332 4.526426 - Pt 6.929646 13.602832 4.526426 - Pt 8.315576 16.003332 4.526426 - Pt 9.701505 13.602832 4.526426 - Pt 11.087434 16.003332 4.526426 - Pt 12.473363 13.602832 4.526426 - Pt 13.859293 16.003332 4.526426 - Pt 15.245222 13.602832 4.526426 - Pt 16.631151 16.003332 4.526426 - Pt 18.017080 13.602832 4.526426 - Pt 19.403009 16.003332 4.526426 - Pt 20.788939 13.602832 4.526426 - Pt 22.174868 16.003332 4.526426 - Pt 23.560799 13.602832 4.526426 - Pt 24.946728 16.003332 4.526426 - Pt 26.332657 13.602832 4.526426 - Pt 27.718584 16.003332 4.526426 - Pt 29.104515 13.602832 4.526426 - Pt 30.490444 16.003332 4.526426 - Pt 31.876373 13.602832 4.526426 - Pt 0.000000 20.804333 4.526426 - Pt 1.385929 18.403831 4.526426 - Pt 2.771859 20.804333 4.526426 - Pt 4.157788 18.403831 4.526426 - Pt 5.543717 20.804333 4.526426 - Pt 6.929646 18.403831 4.526426 - Pt 8.315576 20.804333 4.526426 - Pt 9.701505 18.403831 4.526426 - Pt 11.087434 20.804333 4.526426 - Pt 12.473363 18.403831 4.526426 - Pt 13.859293 20.804333 4.526426 - Pt 15.245222 18.403831 4.526426 - Pt 16.631151 20.804333 4.526426 - Pt 18.017080 18.403831 4.526426 - Pt 19.403009 20.804333 4.526426 - Pt 20.788939 18.403831 4.526426 - Pt 22.174868 20.804333 4.526426 - Pt 23.560799 18.403831 4.526426 - Pt 24.946728 20.804333 4.526426 - Pt 26.332657 18.403831 4.526426 - Pt 27.718584 20.804333 4.526426 - Pt 29.104515 18.403831 4.526426 - Pt 30.490444 20.804333 4.526426 - Pt 31.876373 18.403831 4.526426 - Pt 0.000000 25.605331 4.526426 - Pt 1.385929 23.204830 4.526426 - Pt 2.771859 25.605331 4.526426 - Pt 4.157788 23.204830 4.526426 - Pt 5.543717 25.605331 4.526426 - Pt 6.929646 23.204830 4.526426 - Pt 8.315576 25.605331 4.526426 - Pt 9.701505 23.204830 4.526426 - Pt 11.087434 25.605331 4.526426 - Pt 12.473363 23.204830 4.526426 - Pt 13.859293 25.605331 4.526426 - Pt 15.245222 23.204830 4.526426 - Pt 16.631151 25.605331 4.526426 - Pt 18.017080 23.204830 4.526426 - Pt 19.403009 25.605331 4.526426 - Pt 20.788939 23.204830 4.526426 - Pt 22.174868 25.605331 4.526426 - Pt 23.560799 23.204830 4.526426 - Pt 24.946728 25.605331 4.526426 - Pt 26.332657 23.204830 4.526426 - Pt 27.718584 25.605331 4.526426 - Pt 29.104515 23.204830 4.526426 - Pt 30.490444 25.605331 4.526426 - Pt 31.876373 23.204830 4.526426 - Pt 0.000000 0.000000 6.789640 - Pt 1.385929 2.400500 6.789640 - Pt 2.771859 0.000000 6.789640 - Pt 4.157788 2.400500 6.789640 - Pt 5.543717 0.000000 6.789640 - Pt 6.929646 2.400500 6.789640 - Pt 8.315576 0.000000 6.789640 - Pt 9.701505 2.400500 6.789640 - Pt 11.087434 0.000000 6.789640 - Pt 12.473363 2.400500 6.789640 - Pt 13.859293 0.000000 6.789640 - Pt 15.245222 2.400500 6.789640 - Pt 16.631151 0.000000 6.789640 - Pt 18.017080 2.400500 6.789640 - Pt 19.403009 0.000000 6.789640 - Pt 20.788939 2.400500 6.789640 - Pt 22.174868 0.000000 6.789640 - Pt 23.560799 2.400500 6.789640 - Pt 24.946728 0.000000 6.789640 - Pt 26.332657 2.400500 6.789640 - Pt 27.718584 0.000000 6.789640 - Pt 29.104515 2.400500 6.789640 - Pt 30.490444 0.000000 6.789640 - Pt 31.876373 2.400500 6.789640 - Pt 0.000000 4.801000 6.789640 - Pt 1.385929 7.201499 6.789640 - Pt 2.771859 4.801000 6.789640 - Pt 4.157788 7.201499 6.789640 - Pt 5.543717 4.801000 6.789640 - Pt 6.929646 7.201499 6.789640 - Pt 8.315576 4.801000 6.789640 - Pt 9.701505 7.201499 6.789640 - Pt 11.087434 4.801000 6.789640 - Pt 12.473363 7.201499 6.789640 - Pt 13.859293 4.801000 6.789640 - Pt 15.245222 7.201499 6.789640 - Pt 16.631151 4.801000 6.789640 - Pt 18.017080 7.201499 6.789640 - Pt 19.403009 4.801000 6.789640 - Pt 20.788939 7.201499 6.789640 - Pt 22.174868 4.801000 6.789640 - Pt 23.560799 7.201499 6.789640 - Pt 24.946728 4.801000 6.789640 - Pt 26.332657 7.201499 6.789640 - Pt 27.718584 4.801000 6.789640 - Pt 29.104515 7.201499 6.789640 - Pt 30.490444 4.801000 6.789640 - Pt 31.876373 7.201499 6.789640 - Pt 0.000000 9.601999 6.789640 - Pt 1.385929 12.002499 6.789640 - Pt 2.771859 9.601999 6.789640 - Pt 4.157788 12.002499 6.789640 - Pt 5.543717 9.601999 6.789640 - Pt 6.929646 12.002499 6.789640 - Pt 8.315576 9.601999 6.789640 - Pt 9.701505 12.002499 6.789640 - Pt 11.087434 9.601999 6.789640 - Pt 12.473363 12.002499 6.789640 - Pt 13.859293 9.601999 6.789640 - Pt 15.245222 12.002499 6.789640 - Pt 16.631151 9.601999 6.789640 - Pt 18.017080 12.002499 6.789640 - Pt 19.403009 9.601999 6.789640 - Pt 20.788939 12.002499 6.789640 - Pt 22.174868 9.601999 6.789640 - Pt 23.560799 12.002499 6.789640 - Pt 24.946728 9.601999 6.789640 - Pt 26.332657 12.002499 6.789640 - Pt 27.718584 9.601999 6.789640 - Pt 29.104515 12.002499 6.789640 - Pt 30.490444 9.601999 6.789640 - Pt 31.876373 12.002499 6.789640 - Pt 0.000000 14.402999 6.789640 - Pt 1.385929 16.803499 6.789640 - Pt 2.771859 14.402999 6.789640 - Pt 4.157788 16.803499 6.789640 - Pt 5.543717 14.402999 6.789640 - Pt 6.929646 16.803499 6.789640 - Pt 8.315576 14.402999 6.789640 - Pt 9.701505 16.803499 6.789640 - Pt 11.087434 14.402999 6.789640 - Pt 12.473363 16.803499 6.789640 - Pt 13.859293 14.402999 6.789640 - Pt 15.245222 16.803499 6.789640 - Pt 16.631151 14.402999 6.789640 - Pt 18.017080 16.803499 6.789640 - Pt 19.403009 14.402999 6.789640 - Pt 20.788939 16.803499 6.789640 - Pt 22.174868 14.402999 6.789640 - Pt 23.560799 16.803499 6.789640 - Pt 24.946728 14.402999 6.789640 - Pt 26.332657 16.803499 6.789640 - Pt 27.718584 14.402999 6.789640 - Pt 29.104515 16.803499 6.789640 - Pt 30.490444 14.402999 6.789640 - Pt 31.876373 16.803499 6.789640 - Pt 0.000000 19.203999 6.789640 - Pt 1.385929 21.604498 6.789640 - Pt 2.771859 19.203999 6.789640 - Pt 4.157788 21.604498 6.789640 - Pt 5.543717 19.203999 6.789640 - Pt 6.929646 21.604498 6.789640 - Pt 8.315576 19.203999 6.789640 - Pt 9.701505 21.604498 6.789640 - Pt 11.087434 19.203999 6.789640 - Pt 12.473363 21.604498 6.789640 - Pt 13.859293 19.203999 6.789640 - Pt 15.245222 21.604498 6.789640 - Pt 16.631151 19.203999 6.789640 - Pt 18.017080 21.604498 6.789640 - Pt 19.403009 19.203999 6.789640 - Pt 20.788939 21.604498 6.789640 - Pt 22.174868 19.203999 6.789640 - Pt 23.560799 21.604498 6.789640 - Pt 24.946728 19.203999 6.789640 - Pt 26.332657 21.604498 6.789640 - Pt 27.718584 19.203999 6.789640 - Pt 29.104515 21.604498 6.789640 - Pt 30.490444 19.203999 6.789640 - Pt 31.876373 21.604498 6.789640 - Pt 0.000000 24.004997 6.789640 - Pt 1.385929 26.405499 6.789640 - Pt 2.771859 24.004997 6.789640 - Pt 4.157788 26.405499 6.789640 - Pt 5.543717 24.004997 6.789640 - Pt 6.929646 26.405499 6.789640 - Pt 8.315576 24.004997 6.789640 - Pt 9.701505 26.405499 6.789640 - Pt 11.087434 24.004997 6.789640 - Pt 12.473363 26.405499 6.789640 - Pt 13.859293 24.004997 6.789640 - Pt 15.245222 26.405499 6.789640 - Pt 16.631151 24.004997 6.789640 - Pt 18.017080 26.405499 6.789640 - Pt 19.403009 24.004997 6.789640 - Pt 20.788939 26.405499 6.789640 - Pt 22.174868 24.004997 6.789640 - Pt 23.560799 26.405499 6.789640 - Pt 24.946728 24.004997 6.789640 - Pt 26.332657 26.405499 6.789640 - Pt 27.718584 24.004997 6.789640 - Pt 29.104515 26.405499 6.789640 - Pt 30.490444 24.004997 6.789640 - Pt 31.876373 26.405499 6.789640 - O 19.957378 9.601999 9.500000 - H 20.744965 9.070766 9.500000 - H 19.194000 9.036531 9.500000 - O 16.631149 9.601999 9.500000 - H 17.418736 9.070766 9.500000 - H 15.867771 9.036531 9.500000 - O 13.304919 9.601999 9.500000 - H 14.092505 9.070766 9.500000 - H 12.541541 9.036531 9.500000 - O 18.017078 12.002500 9.500000 - H 18.804665 11.471266 9.500000 - H 17.253700 11.437031 9.500000 - O 14.690848 12.002500 9.500000 - H 13.927470 11.437031 9.500000 - O 11.364618 12.002500 9.500000 - H 12.152205 11.471266 9.500000 - H 10.601241 11.437031 9.500000 - O 19.957378 14.402999 9.500000 - H 20.744965 13.871766 9.500000 - H 19.194000 13.837531 9.500000 - O 16.631149 14.402999 9.500000 - H 17.418736 13.871766 9.500000 - H 15.867771 13.837531 9.500000 - O 13.304919 14.402999 9.500000 - H 14.092505 13.871766 9.500000 - H 12.541541 13.837531 9.500000 - O 18.017078 16.803499 9.500000 - H 18.804665 16.272266 9.500000 - O 10.141243 21.540981 12.195313 - H 10.928829 21.009748 12.195313 - H 9.377865 20.975513 12.195313 - O 11.364618 16.803499 9.500000 - H 12.152205 16.272266 9.500000 - H 10.601241 16.238031 9.500000 - O 14.760218 16.858431 9.564967 - H 15.547805 16.327198 9.564967 - H 20.005516 15.382848 9.388158 - H 10.182713 22.459053 12.208541 - H 16.606657 10.660907 9.495722 - O 6.364618 18.803499 9.500000 - H 7.152205 18.272266 9.500000 - H 5.601241 18.238031 9.500000 - H 6.350836 19.947403 9.474522 + Pt 0.000000 0.000000 0.000000 + Pt 1.385929 2.400500 0.000000 + Pt 2.771859 0.000000 0.000000 + Pt 4.157788 2.400500 0.000000 + Pt 5.543717 0.000000 0.000000 + Pt 6.929646 2.400500 0.000000 + Pt 8.315576 0.000000 0.000000 + Pt 9.701505 2.400500 0.000000 + Pt 11.087434 0.000000 0.000000 + Pt 12.473363 2.400500 0.000000 + Pt 13.859293 0.000000 0.000000 + Pt 15.245222 2.400500 0.000000 + Pt 16.631151 0.000000 0.000000 + Pt 18.017080 2.400500 0.000000 + Pt 19.403009 0.000000 0.000000 + Pt 20.788939 2.400500 0.000000 + Pt 22.174868 0.000000 0.000000 + Pt 23.560799 2.400500 0.000000 + Pt 24.946728 0.000000 0.000000 + Pt 26.332657 2.400500 0.000000 + Pt 27.718584 0.000000 0.000000 + Pt 29.104515 2.400500 0.000000 + Pt 30.490444 0.000000 0.000000 + Pt 31.876373 2.400500 0.000000 + Pt 0.000000 4.801000 0.000000 + Pt 1.385929 7.201499 0.000000 + Pt 2.771859 4.801000 0.000000 + Pt 4.157788 7.201499 0.000000 + Pt 5.543717 4.801000 0.000000 + Pt 6.929646 7.201499 0.000000 + Pt 8.315576 4.801000 0.000000 + Pt 9.701505 7.201499 0.000000 + Pt 11.087434 4.801000 0.000000 + Pt 12.473363 7.201499 0.000000 + Pt 13.859293 4.801000 0.000000 + Pt 15.245222 7.201499 0.000000 + Pt 16.631151 4.801000 0.000000 + Pt 18.017080 7.201499 0.000000 + Pt 19.403009 4.801000 0.000000 + Pt 20.788939 7.201499 0.000000 + Pt 22.174868 4.801000 0.000000 + Pt 23.560799 7.201499 0.000000 + Pt 24.946728 4.801000 0.000000 + Pt 26.332657 7.201499 0.000000 + Pt 27.718584 4.801000 0.000000 + Pt 29.104515 7.201499 0.000000 + Pt 30.490444 4.801000 0.000000 + Pt 31.876373 7.201499 0.000000 + Pt 0.000000 9.601999 0.000000 + Pt 1.385929 12.002499 0.000000 + Pt 2.771859 9.601999 0.000000 + Pt 4.157788 12.002499 0.000000 + Pt 5.543717 9.601999 0.000000 + Pt 6.929646 12.002499 0.000000 + Pt 8.315576 9.601999 0.000000 + Pt 9.701505 12.002499 0.000000 + Pt 11.087434 9.601999 0.000000 + Pt 12.473363 12.002499 0.000000 + Pt 13.859293 9.601999 0.000000 + Pt 15.245222 12.002499 0.000000 + Pt 16.631151 9.601999 0.000000 + Pt 18.017080 12.002499 0.000000 + Pt 19.403009 9.601999 0.000000 + Pt 20.788939 12.002499 0.000000 + Pt 22.174868 9.601999 0.000000 + Pt 23.560799 12.002499 0.000000 + Pt 24.946728 9.601999 0.000000 + Pt 26.332657 12.002499 0.000000 + Pt 27.718584 9.601999 0.000000 + Pt 29.104515 12.002499 0.000000 + Pt 30.490444 9.601999 0.000000 + Pt 31.876373 12.002499 0.000000 + Pt 0.000000 14.402999 0.000000 + Pt 1.385929 16.803499 0.000000 + Pt 2.771859 14.402999 0.000000 + Pt 4.157788 16.803499 0.000000 + Pt 5.543717 14.402999 0.000000 + Pt 6.929646 16.803499 0.000000 + Pt 8.315576 14.402999 0.000000 + Pt 9.701505 16.803499 0.000000 + Pt 11.087434 14.402999 0.000000 + Pt 12.473363 16.803499 0.000000 + Pt 13.859293 14.402999 0.000000 + Pt 15.245222 16.803499 0.000000 + Pt 16.631151 14.402999 0.000000 + Pt 18.017080 16.803499 0.000000 + Pt 19.403009 14.402999 0.000000 + Pt 20.788939 16.803499 0.000000 + Pt 22.174868 14.402999 0.000000 + Pt 23.560799 16.803499 0.000000 + Pt 24.946728 14.402999 0.000000 + Pt 26.332657 16.803499 0.000000 + Pt 27.718584 14.402999 0.000000 + Pt 29.104515 16.803499 0.000000 + Pt 30.490444 14.402999 0.000000 + Pt 31.876373 16.803499 0.000000 + Pt 0.000000 19.203999 0.000000 + Pt 1.385929 21.604498 0.000000 + Pt 2.771859 19.203999 0.000000 + Pt 4.157788 21.604498 0.000000 + Pt 5.543717 19.203999 0.000000 + Pt 6.929646 21.604498 0.000000 + Pt 8.315576 19.203999 0.000000 + Pt 9.701505 21.604498 0.000000 + Pt 11.087434 19.203999 0.000000 + Pt 12.473363 21.604498 0.000000 + Pt 13.859293 19.203999 0.000000 + Pt 15.245222 21.604498 0.000000 + Pt 16.631151 19.203999 0.000000 + Pt 18.017080 21.604498 0.000000 + Pt 19.403009 19.203999 0.000000 + Pt 20.788939 21.604498 0.000000 + Pt 22.174868 19.203999 0.000000 + Pt 23.560799 21.604498 0.000000 + Pt 24.946728 19.203999 0.000000 + Pt 26.332657 21.604498 0.000000 + Pt 27.718584 19.203999 0.000000 + Pt 29.104515 21.604498 0.000000 + Pt 30.490444 19.203999 0.000000 + Pt 31.876373 21.604498 0.000000 + Pt 0.000000 24.004997 0.000000 + Pt 1.385929 26.405499 0.000000 + Pt 2.771859 24.004997 0.000000 + Pt 4.157788 26.405499 0.000000 + Pt 5.543717 24.004997 0.000000 + Pt 6.929646 26.405499 0.000000 + Pt 8.315576 24.004997 0.000000 + Pt 9.701505 26.405499 0.000000 + Pt 11.087434 24.004997 0.000000 + Pt 12.473363 26.405499 0.000000 + Pt 13.859293 24.004997 0.000000 + Pt 15.245222 26.405499 0.000000 + Pt 16.631151 24.004997 0.000000 + Pt 18.017080 26.405499 0.000000 + Pt 19.403009 24.004997 0.000000 + Pt 20.788939 26.405499 0.000000 + Pt 22.174868 24.004997 0.000000 + Pt 23.560799 26.405499 0.000000 + Pt 24.946728 24.004997 0.000000 + Pt 26.332657 26.405499 0.000000 + Pt 27.718584 24.004997 0.000000 + Pt 29.104515 26.405499 0.000000 + Pt 30.490444 24.004997 0.000000 + Pt 31.876373 26.405499 0.000000 + Pt 1.385929 0.800167 2.263213 + Pt 0.000000 3.200666 2.263213 + Pt 4.157788 0.800167 2.263213 + Pt 2.771859 3.200666 2.263213 + Pt 6.929646 0.800167 2.263213 + Pt 5.543717 3.200666 2.263213 + Pt 9.701505 0.800167 2.263213 + Pt 8.315576 3.200666 2.263213 + Pt 12.473363 0.800167 2.263213 + Pt 11.087434 3.200666 2.263213 + Pt 15.245222 0.800167 2.263213 + Pt 13.859293 3.200666 2.263213 + Pt 18.017080 0.800167 2.263213 + Pt 16.631151 3.200666 2.263213 + Pt 20.788939 0.800167 2.263213 + Pt 19.403009 3.200666 2.263213 + Pt 23.560799 0.800167 2.263213 + Pt 22.174868 3.200666 2.263213 + Pt 26.332657 0.800167 2.263213 + Pt 24.946728 3.200666 2.263213 + Pt 29.104515 0.800167 2.263213 + Pt 27.718584 3.200666 2.263213 + Pt 31.876373 0.800167 2.263213 + Pt 30.490444 3.200666 2.263213 + Pt 1.385929 5.601166 2.263213 + Pt 0.000000 8.001666 2.263213 + Pt 4.157788 5.601166 2.263213 + Pt 2.771859 8.001666 2.263213 + Pt 6.929646 5.601166 2.263213 + Pt 5.543717 8.001666 2.263213 + Pt 9.701505 5.601166 2.263213 + Pt 8.315576 8.001666 2.263213 + Pt 12.473363 5.601166 2.263213 + Pt 11.087434 8.001666 2.263213 + Pt 15.245222 5.601166 2.263213 + Pt 13.859293 8.001666 2.263213 + Pt 18.017080 5.601166 2.263213 + Pt 16.631151 8.001666 2.263213 + Pt 20.788939 5.601166 2.263213 + Pt 19.403009 8.001666 2.263213 + Pt 23.560799 5.601166 2.263213 + Pt 22.174868 8.001666 2.263213 + Pt 26.332657 5.601166 2.263213 + Pt 24.946728 8.001666 2.263213 + Pt 29.104515 5.601166 2.263213 + Pt 27.718584 8.001666 2.263213 + Pt 31.876373 5.601166 2.263213 + Pt 30.490444 8.001666 2.263213 + Pt 1.385929 10.402166 2.263213 + Pt 0.000000 12.802666 2.263213 + Pt 4.157788 10.402166 2.263213 + Pt 2.771859 12.802666 2.263213 + Pt 6.929646 10.402166 2.263213 + Pt 5.543717 12.802666 2.263213 + Pt 9.701505 10.402166 2.263213 + Pt 8.315576 12.802666 2.263213 + Pt 12.473363 10.402166 2.263213 + Pt 11.087434 12.802666 2.263213 + Pt 15.245222 10.402166 2.263213 + Pt 13.859293 12.802666 2.263213 + Pt 18.017080 10.402166 2.263213 + Pt 16.631151 12.802666 2.263213 + Pt 20.788939 10.402166 2.263213 + Pt 19.403009 12.802666 2.263213 + Pt 23.560799 10.402166 2.263213 + Pt 22.174868 12.802666 2.263213 + Pt 26.332657 10.402166 2.263213 + Pt 24.946728 12.802666 2.263213 + Pt 29.104515 10.402166 2.263213 + Pt 27.718584 12.802666 2.263213 + Pt 31.876373 10.402166 2.263213 + Pt 30.490444 12.802666 2.263213 + Pt 1.385929 15.203165 2.263213 + Pt 0.000000 17.603664 2.263213 + Pt 4.157788 15.203165 2.263213 + Pt 2.771859 17.603664 2.263213 + Pt 6.929646 15.203165 2.263213 + Pt 5.543717 17.603664 2.263213 + Pt 9.701505 15.203165 2.263213 + Pt 8.315576 17.603664 2.263213 + Pt 12.473363 15.203165 2.263213 + Pt 11.087434 17.603664 2.263213 + Pt 15.245222 15.203165 2.263213 + Pt 13.859293 17.603664 2.263213 + Pt 18.017080 15.203165 2.263213 + Pt 16.631151 17.603664 2.263213 + Pt 20.788939 15.203165 2.263213 + Pt 19.403009 17.603664 2.263213 + Pt 23.560799 15.203165 2.263213 + Pt 22.174868 17.603664 2.263213 + Pt 26.332657 15.203165 2.263213 + Pt 24.946728 17.603664 2.263213 + Pt 29.104515 15.203165 2.263213 + Pt 27.718584 17.603664 2.263213 + Pt 31.876373 15.203165 2.263213 + Pt 30.490444 17.603664 2.263213 + Pt 1.385929 20.004166 2.263213 + Pt 0.000000 22.404665 2.263213 + Pt 4.157788 20.004166 2.263213 + Pt 2.771859 22.404665 2.263213 + Pt 6.929646 20.004166 2.263213 + Pt 5.543717 22.404665 2.263213 + Pt 9.701505 20.004166 2.263213 + Pt 8.315576 22.404665 2.263213 + Pt 12.473363 20.004166 2.263213 + Pt 11.087434 22.404665 2.263213 + Pt 15.245222 20.004166 2.263213 + Pt 13.859293 22.404665 2.263213 + Pt 18.017080 20.004166 2.263213 + Pt 16.631151 22.404665 2.263213 + Pt 20.788939 20.004166 2.263213 + Pt 19.403009 22.404665 2.263213 + Pt 23.560799 20.004166 2.263213 + Pt 22.174868 22.404665 2.263213 + Pt 26.332657 20.004166 2.263213 + Pt 24.946728 22.404665 2.263213 + Pt 29.104515 20.004166 2.263213 + Pt 27.718584 22.404665 2.263213 + Pt 31.876373 20.004166 2.263213 + Pt 30.490444 22.404665 2.263213 + Pt 1.385929 24.805164 2.263213 + Pt 0.000000 27.205664 2.263213 + Pt 4.157788 24.805164 2.263213 + Pt 2.771859 27.205664 2.263213 + Pt 6.929646 24.805164 2.263213 + Pt 5.543717 27.205664 2.263213 + Pt 9.701505 24.805164 2.263213 + Pt 8.315576 27.205664 2.263213 + Pt 12.473363 24.805164 2.263213 + Pt 11.087434 27.205664 2.263213 + Pt 15.245222 24.805164 2.263213 + Pt 13.859293 27.205664 2.263213 + Pt 18.017080 24.805164 2.263213 + Pt 16.631151 27.205664 2.263213 + Pt 20.788939 24.805164 2.263213 + Pt 19.403009 27.205664 2.263213 + Pt 23.560799 24.805164 2.263213 + Pt 22.174868 27.205664 2.263213 + Pt 26.332657 24.805164 2.263213 + Pt 24.946728 27.205664 2.263213 + Pt 29.104515 24.805164 2.263213 + Pt 27.718584 27.205664 2.263213 + Pt 31.876373 24.805164 2.263213 + Pt 30.490444 27.205664 2.263213 + Pt 0.000000 1.600333 4.526426 + Pt 1.385929 -0.800167 4.526426 + Pt 2.771859 1.600333 4.526426 + Pt 4.157788 -0.800167 4.526426 + Pt 5.543717 1.600333 4.526426 + Pt 6.929646 -0.800167 4.526426 + Pt 8.315576 1.600333 4.526426 + Pt 9.701505 -0.800167 4.526426 + Pt 11.087434 1.600333 4.526426 + Pt 12.473363 -0.800167 4.526426 + Pt 13.859293 1.600333 4.526426 + Pt 15.245222 -0.800167 4.526426 + Pt 16.631151 1.600333 4.526426 + Pt 18.017080 -0.800167 4.526426 + Pt 19.403009 1.600333 4.526426 + Pt 20.788939 -0.800167 4.526426 + Pt 22.174868 1.600333 4.526426 + Pt 23.560799 -0.800167 4.526426 + Pt 24.946728 1.600333 4.526426 + Pt 26.332657 -0.800167 4.526426 + Pt 27.718584 1.600333 4.526426 + Pt 29.104515 -0.800167 4.526426 + Pt 30.490444 1.600333 4.526426 + Pt 31.876373 -0.800167 4.526426 + Pt 0.000000 6.401333 4.526426 + Pt 1.385929 4.000833 4.526426 + Pt 2.771859 6.401333 4.526426 + Pt 4.157788 4.000833 4.526426 + Pt 5.543717 6.401333 4.526426 + Pt 6.929646 4.000833 4.526426 + Pt 8.315576 6.401333 4.526426 + Pt 9.701505 4.000833 4.526426 + Pt 11.087434 6.401333 4.526426 + Pt 12.473363 4.000833 4.526426 + Pt 13.859293 6.401333 4.526426 + Pt 15.245222 4.000833 4.526426 + Pt 16.631151 6.401333 4.526426 + Pt 18.017080 4.000833 4.526426 + Pt 19.403009 6.401333 4.526426 + Pt 20.788939 4.000833 4.526426 + Pt 22.174868 6.401333 4.526426 + Pt 23.560799 4.000833 4.526426 + Pt 24.946728 6.401333 4.526426 + Pt 26.332657 4.000833 4.526426 + Pt 27.718584 6.401333 4.526426 + Pt 29.104515 4.000833 4.526426 + Pt 30.490444 6.401333 4.526426 + Pt 31.876373 4.000833 4.526426 + Pt 0.000000 11.202332 4.526426 + Pt 1.385929 8.801833 4.526426 + Pt 2.771859 11.202332 4.526426 + Pt 4.157788 8.801833 4.526426 + Pt 5.543717 11.202332 4.526426 + Pt 6.929646 8.801833 4.526426 + Pt 8.315576 11.202332 4.526426 + Pt 9.701505 8.801833 4.526426 + Pt 11.087434 11.202332 4.526426 + Pt 12.473363 8.801833 4.526426 + Pt 13.859293 11.202332 4.526426 + Pt 15.245222 8.801833 4.526426 + Pt 16.631151 11.202332 4.526426 + Pt 18.017080 8.801833 4.526426 + Pt 19.403009 11.202332 4.526426 + Pt 20.788939 8.801833 4.526426 + Pt 22.174868 11.202332 4.526426 + Pt 23.560799 8.801833 4.526426 + Pt 24.946728 11.202332 4.526426 + Pt 26.332657 8.801833 4.526426 + Pt 27.718584 11.202332 4.526426 + Pt 29.104515 8.801833 4.526426 + Pt 30.490444 11.202332 4.526426 + Pt 31.876373 8.801833 4.526426 + Pt 0.000000 16.003332 4.526426 + Pt 1.385929 13.602832 4.526426 + Pt 2.771859 16.003332 4.526426 + Pt 4.157788 13.602832 4.526426 + Pt 5.543717 16.003332 4.526426 + Pt 6.929646 13.602832 4.526426 + Pt 8.315576 16.003332 4.526426 + Pt 9.701505 13.602832 4.526426 + Pt 11.087434 16.003332 4.526426 + Pt 12.473363 13.602832 4.526426 + Pt 13.859293 16.003332 4.526426 + Pt 15.245222 13.602832 4.526426 + Pt 16.631151 16.003332 4.526426 + Pt 18.017080 13.602832 4.526426 + Pt 19.403009 16.003332 4.526426 + Pt 20.788939 13.602832 4.526426 + Pt 22.174868 16.003332 4.526426 + Pt 23.560799 13.602832 4.526426 + Pt 24.946728 16.003332 4.526426 + Pt 26.332657 13.602832 4.526426 + Pt 27.718584 16.003332 4.526426 + Pt 29.104515 13.602832 4.526426 + Pt 30.490444 16.003332 4.526426 + Pt 31.876373 13.602832 4.526426 + Pt 0.000000 20.804333 4.526426 + Pt 1.385929 18.403831 4.526426 + Pt 2.771859 20.804333 4.526426 + Pt 4.157788 18.403831 4.526426 + Pt 5.543717 20.804333 4.526426 + Pt 6.929646 18.403831 4.526426 + Pt 8.315576 20.804333 4.526426 + Pt 9.701505 18.403831 4.526426 + Pt 11.087434 20.804333 4.526426 + Pt 12.473363 18.403831 4.526426 + Pt 13.859293 20.804333 4.526426 + Pt 15.245222 18.403831 4.526426 + Pt 16.631151 20.804333 4.526426 + Pt 18.017080 18.403831 4.526426 + Pt 19.403009 20.804333 4.526426 + Pt 20.788939 18.403831 4.526426 + Pt 22.174868 20.804333 4.526426 + Pt 23.560799 18.403831 4.526426 + Pt 24.946728 20.804333 4.526426 + Pt 26.332657 18.403831 4.526426 + Pt 27.718584 20.804333 4.526426 + Pt 29.104515 18.403831 4.526426 + Pt 30.490444 20.804333 4.526426 + Pt 31.876373 18.403831 4.526426 + Pt 0.000000 25.605331 4.526426 + Pt 1.385929 23.204830 4.526426 + Pt 2.771859 25.605331 4.526426 + Pt 4.157788 23.204830 4.526426 + Pt 5.543717 25.605331 4.526426 + Pt 6.929646 23.204830 4.526426 + Pt 8.315576 25.605331 4.526426 + Pt 9.701505 23.204830 4.526426 + Pt 11.087434 25.605331 4.526426 + Pt 12.473363 23.204830 4.526426 + Pt 13.859293 25.605331 4.526426 + Pt 15.245222 23.204830 4.526426 + Pt 16.631151 25.605331 4.526426 + Pt 18.017080 23.204830 4.526426 + Pt 19.403009 25.605331 4.526426 + Pt 20.788939 23.204830 4.526426 + Pt 22.174868 25.605331 4.526426 + Pt 23.560799 23.204830 4.526426 + Pt 24.946728 25.605331 4.526426 + Pt 26.332657 23.204830 4.526426 + Pt 27.718584 25.605331 4.526426 + Pt 29.104515 23.204830 4.526426 + Pt 30.490444 25.605331 4.526426 + Pt 31.876373 23.204830 4.526426 + Pt 0.000000 0.000000 6.789640 + Pt 1.385929 2.400500 6.789640 + Pt 2.771859 0.000000 6.789640 + Pt 4.157788 2.400500 6.789640 + Pt 5.543717 0.000000 6.789640 + Pt 6.929646 2.400500 6.789640 + Pt 8.315576 0.000000 6.789640 + Pt 9.701505 2.400500 6.789640 + Pt 11.087434 0.000000 6.789640 + Pt 12.473363 2.400500 6.789640 + Pt 13.859293 0.000000 6.789640 + Pt 15.245222 2.400500 6.789640 + Pt 16.631151 0.000000 6.789640 + Pt 18.017080 2.400500 6.789640 + Pt 19.403009 0.000000 6.789640 + Pt 20.788939 2.400500 6.789640 + Pt 22.174868 0.000000 6.789640 + Pt 23.560799 2.400500 6.789640 + Pt 24.946728 0.000000 6.789640 + Pt 26.332657 2.400500 6.789640 + Pt 27.718584 0.000000 6.789640 + Pt 29.104515 2.400500 6.789640 + Pt 30.490444 0.000000 6.789640 + Pt 31.876373 2.400500 6.789640 + Pt 0.000000 4.801000 6.789640 + Pt 1.385929 7.201499 6.789640 + Pt 2.771859 4.801000 6.789640 + Pt 4.157788 7.201499 6.789640 + Pt 5.543717 4.801000 6.789640 + Pt 6.929646 7.201499 6.789640 + Pt 8.315576 4.801000 6.789640 + Pt 9.701505 7.201499 6.789640 + Pt 11.087434 4.801000 6.789640 + Pt 12.473363 7.201499 6.789640 + Pt 13.859293 4.801000 6.789640 + Pt 15.245222 7.201499 6.789640 + Pt 16.631151 4.801000 6.789640 + Pt 18.017080 7.201499 6.789640 + Pt 19.403009 4.801000 6.789640 + Pt 20.788939 7.201499 6.789640 + Pt 22.174868 4.801000 6.789640 + Pt 23.560799 7.201499 6.789640 + Pt 24.946728 4.801000 6.789640 + Pt 26.332657 7.201499 6.789640 + Pt 27.718584 4.801000 6.789640 + Pt 29.104515 7.201499 6.789640 + Pt 30.490444 4.801000 6.789640 + Pt 31.876373 7.201499 6.789640 + Pt 0.000000 9.601999 6.789640 + Pt 1.385929 12.002499 6.789640 + Pt 2.771859 9.601999 6.789640 + Pt 4.157788 12.002499 6.789640 + Pt 5.543717 9.601999 6.789640 + Pt 6.929646 12.002499 6.789640 + Pt 8.315576 9.601999 6.789640 + Pt 9.701505 12.002499 6.789640 + Pt 11.087434 9.601999 6.789640 + Pt 12.473363 12.002499 6.789640 + Pt 13.859293 9.601999 6.789640 + Pt 15.245222 12.002499 6.789640 + Pt 16.631151 9.601999 6.789640 + Pt 18.017080 12.002499 6.789640 + Pt 19.403009 9.601999 6.789640 + Pt 20.788939 12.002499 6.789640 + Pt 22.174868 9.601999 6.789640 + Pt 23.560799 12.002499 6.789640 + Pt 24.946728 9.601999 6.789640 + Pt 26.332657 12.002499 6.789640 + Pt 27.718584 9.601999 6.789640 + Pt 29.104515 12.002499 6.789640 + Pt 30.490444 9.601999 6.789640 + Pt 31.876373 12.002499 6.789640 + Pt 0.000000 14.402999 6.789640 + Pt 1.385929 16.803499 6.789640 + Pt 2.771859 14.402999 6.789640 + Pt 4.157788 16.803499 6.789640 + Pt 5.543717 14.402999 6.789640 + Pt 6.929646 16.803499 6.789640 + Pt 8.315576 14.402999 6.789640 + Pt 9.701505 16.803499 6.789640 + Pt 11.087434 14.402999 6.789640 + Pt 12.473363 16.803499 6.789640 + Pt 13.859293 14.402999 6.789640 + Pt 15.245222 16.803499 6.789640 + Pt 16.631151 14.402999 6.789640 + Pt 18.017080 16.803499 6.789640 + Pt 19.403009 14.402999 6.789640 + Pt 20.788939 16.803499 6.789640 + Pt 22.174868 14.402999 6.789640 + Pt 23.560799 16.803499 6.789640 + Pt 24.946728 14.402999 6.789640 + Pt 26.332657 16.803499 6.789640 + Pt 27.718584 14.402999 6.789640 + Pt 29.104515 16.803499 6.789640 + Pt 30.490444 14.402999 6.789640 + Pt 31.876373 16.803499 6.789640 + Pt 0.000000 19.203999 6.789640 + Pt 1.385929 21.604498 6.789640 + Pt 2.771859 19.203999 6.789640 + Pt 4.157788 21.604498 6.789640 + Pt 5.543717 19.203999 6.789640 + Pt 6.929646 21.604498 6.789640 + Pt 8.315576 19.203999 6.789640 + Pt 9.701505 21.604498 6.789640 + Pt 11.087434 19.203999 6.789640 + Pt 12.473363 21.604498 6.789640 + Pt 13.859293 19.203999 6.789640 + Pt 15.245222 21.604498 6.789640 + Pt 16.631151 19.203999 6.789640 + Pt 18.017080 21.604498 6.789640 + Pt 19.403009 19.203999 6.789640 + Pt 20.788939 21.604498 6.789640 + Pt 22.174868 19.203999 6.789640 + Pt 23.560799 21.604498 6.789640 + Pt 24.946728 19.203999 6.789640 + Pt 26.332657 21.604498 6.789640 + Pt 27.718584 19.203999 6.789640 + Pt 29.104515 21.604498 6.789640 + Pt 30.490444 19.203999 6.789640 + Pt 31.876373 21.604498 6.789640 + Pt 0.000000 24.004997 6.789640 + Pt 1.385929 26.405499 6.789640 + Pt 2.771859 24.004997 6.789640 + Pt 4.157788 26.405499 6.789640 + Pt 5.543717 24.004997 6.789640 + Pt 6.929646 26.405499 6.789640 + Pt 8.315576 24.004997 6.789640 + Pt 9.701505 26.405499 6.789640 + Pt 11.087434 24.004997 6.789640 + Pt 12.473363 26.405499 6.789640 + Pt 13.859293 24.004997 6.789640 + Pt 15.245222 26.405499 6.789640 + Pt 16.631151 24.004997 6.789640 + Pt 18.017080 26.405499 6.789640 + Pt 19.403009 24.004997 6.789640 + Pt 20.788939 26.405499 6.789640 + Pt 22.174868 24.004997 6.789640 + Pt 23.560799 26.405499 6.789640 + Pt 24.946728 24.004997 6.789640 + Pt 26.332657 26.405499 6.789640 + Pt 27.718584 24.004997 6.789640 + Pt 29.104515 26.405499 6.789640 + Pt 30.490444 24.004997 6.789640 + Pt 31.876373 26.405499 6.789640 + O 19.957378 9.601999 9.500000 + H 20.744965 9.070766 9.500000 + H 19.194000 9.036531 9.500000 + O 16.631149 9.601999 9.500000 + H 17.418736 9.070766 9.500000 + H 15.867771 9.036531 9.500000 + O 13.304919 9.601999 9.500000 + H 14.092505 9.070766 9.500000 + H 12.541541 9.036531 9.500000 + O 18.017078 12.002500 9.500000 + H 18.804665 11.471266 9.500000 + H 17.253700 11.437031 9.500000 + O 14.690848 12.002500 9.500000 + H 13.927470 11.437031 9.500000 + O 11.364618 12.002500 9.500000 + H 12.152205 11.471266 9.500000 + H 10.601241 11.437031 9.500000 + O 19.957378 14.402999 9.500000 + H 20.744965 13.871766 9.500000 + H 19.194000 13.837531 9.500000 + O 16.631149 14.402999 9.500000 + H 17.418736 13.871766 9.500000 + H 15.867771 13.837531 9.500000 + O 13.304919 14.402999 9.500000 + H 14.092505 13.871766 9.500000 + H 12.541541 13.837531 9.500000 + O 18.017078 16.803499 9.500000 + H 18.804665 16.272266 9.500000 + O 10.141243 21.540981 12.195313 + H 10.928829 21.009748 12.195313 + H 9.377865 20.975513 12.195313 + O 11.364618 16.803499 9.500000 + H 12.152205 16.272266 9.500000 + H 10.601241 16.238031 9.500000 + O 14.760218 16.858431 9.564967 + H 15.547805 16.327198 9.564967 + H 20.005516 15.382848 9.388158 + H 10.182713 22.459053 12.208541 + H 16.606657 10.660907 9.495722 + O 6.364618 18.803499 9.500000 + H 7.152205 18.272266 9.500000 + H 5.601241 18.238031 9.500000 + H 6.350836 19.947403 9.474522 &END COORD &END SUBSYS &END FORCE_EVAL @@ -679,697 +679,689 @@ ATOM O CHARGE 0 &END CHARGE - - &SPLINE - EPS_SPLINE 1.E-5 - #EMAX_SPLINE 2.0 - &END - - &NONBONDED - + &NONBONDED &GENPOT - atoms O Pt - FUNCTION A/r^alpha-C/r^6 - VARIABLES r - PARAMETERS A alpha C - VALUES 71059.888 11.0 29.48697 - RCUT 12 + ATOMS O Pt + FUNCTION A/r^alpha-C/r^6 + PARAMETERS A alpha C + RCUT 12 + VALUES 71059.888 11.0 29.48697 + VARIABLES r &END GENPOT - &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 0.0 - SIGMA 3.166 RCUT 12 + SIGMA 3.166 &END LENNARD-JONES &LENNARD-JONES - atoms Pt Pt + ATOMS Pt Pt EPSILON 0.0 - SIGMA 3.166 RCUT 12 + SIGMA 3.166 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.166 RCUT 12 + SIGMA 3.166 &END LENNARD-JONES &LENNARD-JONES - atoms H O + ATOMS H O EPSILON 0.0 - SIGMA 3.166 RCUT 12 + SIGMA 3.166 &END LENNARD-JONES &LENNARD-JONES - atoms H Pt + ATOMS H Pt EPSILON 0.0 - SIGMA 3.166 RCUT 12 + SIGMA 3.166 &END LENNARD-JONES - &END - + &END NONBONDED + &SPLINE + EPS_SPLINE 1.E-5 + #EMAX_SPLINE 2.0 + &END SPLINE &END FORCEFIELD - &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM - &SUBSYS &CELL - ABC [angstrom] 33.2623 28.8060 35.0 + ABC [angstrom] 33.2623 28.8060 35.0 PERIODIC XYZ &END CELL &COORD - Pt 0.000000 0.000000 0.000000 - Pt 1.385929 2.400500 0.000000 - Pt 2.771859 0.000000 0.000000 - Pt 4.157788 2.400500 0.000000 - Pt 5.543717 0.000000 0.000000 - Pt 6.929646 2.400500 0.000000 - Pt 8.315576 0.000000 0.000000 - Pt 9.701505 2.400500 0.000000 - Pt 11.087434 0.000000 0.000000 - Pt 12.473363 2.400500 0.000000 - Pt 13.859293 0.000000 0.000000 - Pt 15.245222 2.400500 0.000000 - Pt 16.631151 0.000000 0.000000 - Pt 18.017080 2.400500 0.000000 - Pt 19.403009 0.000000 0.000000 - Pt 20.788939 2.400500 0.000000 - Pt 22.174868 0.000000 0.000000 - Pt 23.560799 2.400500 0.000000 - Pt 24.946728 0.000000 0.000000 - Pt 26.332657 2.400500 0.000000 - Pt 27.718584 0.000000 0.000000 - Pt 29.104515 2.400500 0.000000 - Pt 30.490444 0.000000 0.000000 - Pt 31.876373 2.400500 0.000000 - Pt 0.000000 4.801000 0.000000 - Pt 1.385929 7.201499 0.000000 - Pt 2.771859 4.801000 0.000000 - Pt 4.157788 7.201499 0.000000 - Pt 5.543717 4.801000 0.000000 - Pt 6.929646 7.201499 0.000000 - Pt 8.315576 4.801000 0.000000 - Pt 9.701505 7.201499 0.000000 - Pt 11.087434 4.801000 0.000000 - Pt 12.473363 7.201499 0.000000 - Pt 13.859293 4.801000 0.000000 - Pt 15.245222 7.201499 0.000000 - Pt 16.631151 4.801000 0.000000 - Pt 18.017080 7.201499 0.000000 - Pt 19.403009 4.801000 0.000000 - Pt 20.788939 7.201499 0.000000 - Pt 22.174868 4.801000 0.000000 - Pt 23.560799 7.201499 0.000000 - Pt 24.946728 4.801000 0.000000 - Pt 26.332657 7.201499 0.000000 - Pt 27.718584 4.801000 0.000000 - Pt 29.104515 7.201499 0.000000 - Pt 30.490444 4.801000 0.000000 - Pt 31.876373 7.201499 0.000000 - Pt 0.000000 9.601999 0.000000 - Pt 1.385929 12.002499 0.000000 - Pt 2.771859 9.601999 0.000000 - Pt 4.157788 12.002499 0.000000 - Pt 5.543717 9.601999 0.000000 - Pt 6.929646 12.002499 0.000000 - Pt 8.315576 9.601999 0.000000 - Pt 9.701505 12.002499 0.000000 - Pt 11.087434 9.601999 0.000000 - Pt 12.473363 12.002499 0.000000 - Pt 13.859293 9.601999 0.000000 - Pt 15.245222 12.002499 0.000000 - Pt 16.631151 9.601999 0.000000 - Pt 18.017080 12.002499 0.000000 - Pt 19.403009 9.601999 0.000000 - Pt 20.788939 12.002499 0.000000 - Pt 22.174868 9.601999 0.000000 - Pt 23.560799 12.002499 0.000000 - Pt 24.946728 9.601999 0.000000 - Pt 26.332657 12.002499 0.000000 - Pt 27.718584 9.601999 0.000000 - Pt 29.104515 12.002499 0.000000 - Pt 30.490444 9.601999 0.000000 - Pt 31.876373 12.002499 0.000000 - Pt 0.000000 14.402999 0.000000 - Pt 1.385929 16.803499 0.000000 - Pt 2.771859 14.402999 0.000000 - Pt 4.157788 16.803499 0.000000 - Pt 5.543717 14.402999 0.000000 - Pt 6.929646 16.803499 0.000000 - Pt 8.315576 14.402999 0.000000 - Pt 9.701505 16.803499 0.000000 - Pt 11.087434 14.402999 0.000000 - Pt 12.473363 16.803499 0.000000 - Pt 13.859293 14.402999 0.000000 - Pt 15.245222 16.803499 0.000000 - Pt 16.631151 14.402999 0.000000 - Pt 18.017080 16.803499 0.000000 - Pt 19.403009 14.402999 0.000000 - Pt 20.788939 16.803499 0.000000 - Pt 22.174868 14.402999 0.000000 - Pt 23.560799 16.803499 0.000000 - Pt 24.946728 14.402999 0.000000 - Pt 26.332657 16.803499 0.000000 - Pt 27.718584 14.402999 0.000000 - Pt 29.104515 16.803499 0.000000 - Pt 30.490444 14.402999 0.000000 - Pt 31.876373 16.803499 0.000000 - Pt 0.000000 19.203999 0.000000 - Pt 1.385929 21.604498 0.000000 - Pt 2.771859 19.203999 0.000000 - Pt 4.157788 21.604498 0.000000 - Pt 5.543717 19.203999 0.000000 - Pt 6.929646 21.604498 0.000000 - Pt 8.315576 19.203999 0.000000 - Pt 9.701505 21.604498 0.000000 - Pt 11.087434 19.203999 0.000000 - Pt 12.473363 21.604498 0.000000 - Pt 13.859293 19.203999 0.000000 - Pt 15.245222 21.604498 0.000000 - Pt 16.631151 19.203999 0.000000 - Pt 18.017080 21.604498 0.000000 - Pt 19.403009 19.203999 0.000000 - Pt 20.788939 21.604498 0.000000 - Pt 22.174868 19.203999 0.000000 - Pt 23.560799 21.604498 0.000000 - Pt 24.946728 19.203999 0.000000 - Pt 26.332657 21.604498 0.000000 - Pt 27.718584 19.203999 0.000000 - Pt 29.104515 21.604498 0.000000 - Pt 30.490444 19.203999 0.000000 - Pt 31.876373 21.604498 0.000000 - Pt 0.000000 24.004997 0.000000 - Pt 1.385929 26.405499 0.000000 - Pt 2.771859 24.004997 0.000000 - Pt 4.157788 26.405499 0.000000 - Pt 5.543717 24.004997 0.000000 - Pt 6.929646 26.405499 0.000000 - Pt 8.315576 24.004997 0.000000 - Pt 9.701505 26.405499 0.000000 - Pt 11.087434 24.004997 0.000000 - Pt 12.473363 26.405499 0.000000 - Pt 13.859293 24.004997 0.000000 - Pt 15.245222 26.405499 0.000000 - Pt 16.631151 24.004997 0.000000 - Pt 18.017080 26.405499 0.000000 - Pt 19.403009 24.004997 0.000000 - Pt 20.788939 26.405499 0.000000 - Pt 22.174868 24.004997 0.000000 - Pt 23.560799 26.405499 0.000000 - Pt 24.946728 24.004997 0.000000 - Pt 26.332657 26.405499 0.000000 - Pt 27.718584 24.004997 0.000000 - Pt 29.104515 26.405499 0.000000 - Pt 30.490444 24.004997 0.000000 - Pt 31.876373 26.405499 0.000000 - Pt 1.385929 0.800167 2.263213 - Pt 0.000000 3.200666 2.263213 - Pt 4.157788 0.800167 2.263213 - Pt 2.771859 3.200666 2.263213 - Pt 6.929646 0.800167 2.263213 - Pt 5.543717 3.200666 2.263213 - Pt 9.701505 0.800167 2.263213 - Pt 8.315576 3.200666 2.263213 - Pt 12.473363 0.800167 2.263213 - Pt 11.087434 3.200666 2.263213 - Pt 15.245222 0.800167 2.263213 - Pt 13.859293 3.200666 2.263213 - Pt 18.017080 0.800167 2.263213 - Pt 16.631151 3.200666 2.263213 - Pt 20.788939 0.800167 2.263213 - Pt 19.403009 3.200666 2.263213 - Pt 23.560799 0.800167 2.263213 - Pt 22.174868 3.200666 2.263213 - Pt 26.332657 0.800167 2.263213 - Pt 24.946728 3.200666 2.263213 - Pt 29.104515 0.800167 2.263213 - Pt 27.718584 3.200666 2.263213 - Pt 31.876373 0.800167 2.263213 - Pt 30.490444 3.200666 2.263213 - Pt 1.385929 5.601166 2.263213 - Pt 0.000000 8.001666 2.263213 - Pt 4.157788 5.601166 2.263213 - Pt 2.771859 8.001666 2.263213 - Pt 6.929646 5.601166 2.263213 - Pt 5.543717 8.001666 2.263213 - Pt 9.701505 5.601166 2.263213 - Pt 8.315576 8.001666 2.263213 - Pt 12.473363 5.601166 2.263213 - Pt 11.087434 8.001666 2.263213 - Pt 15.245222 5.601166 2.263213 - Pt 13.859293 8.001666 2.263213 - Pt 18.017080 5.601166 2.263213 - Pt 16.631151 8.001666 2.263213 - Pt 20.788939 5.601166 2.263213 - Pt 19.403009 8.001666 2.263213 - Pt 23.560799 5.601166 2.263213 - Pt 22.174868 8.001666 2.263213 - Pt 26.332657 5.601166 2.263213 - Pt 24.946728 8.001666 2.263213 - Pt 29.104515 5.601166 2.263213 - Pt 27.718584 8.001666 2.263213 - Pt 31.876373 5.601166 2.263213 - Pt 30.490444 8.001666 2.263213 - Pt 1.385929 10.402166 2.263213 - Pt 0.000000 12.802666 2.263213 - Pt 4.157788 10.402166 2.263213 - Pt 2.771859 12.802666 2.263213 - Pt 6.929646 10.402166 2.263213 - Pt 5.543717 12.802666 2.263213 - Pt 9.701505 10.402166 2.263213 - Pt 8.315576 12.802666 2.263213 - Pt 12.473363 10.402166 2.263213 - Pt 11.087434 12.802666 2.263213 - Pt 15.245222 10.402166 2.263213 - Pt 13.859293 12.802666 2.263213 - Pt 18.017080 10.402166 2.263213 - Pt 16.631151 12.802666 2.263213 - Pt 20.788939 10.402166 2.263213 - Pt 19.403009 12.802666 2.263213 - Pt 23.560799 10.402166 2.263213 - Pt 22.174868 12.802666 2.263213 - Pt 26.332657 10.402166 2.263213 - Pt 24.946728 12.802666 2.263213 - Pt 29.104515 10.402166 2.263213 - Pt 27.718584 12.802666 2.263213 - Pt 31.876373 10.402166 2.263213 - Pt 30.490444 12.802666 2.263213 - Pt 1.385929 15.203165 2.263213 - Pt 0.000000 17.603664 2.263213 - Pt 4.157788 15.203165 2.263213 - Pt 2.771859 17.603664 2.263213 - Pt 6.929646 15.203165 2.263213 - Pt 5.543717 17.603664 2.263213 - Pt 9.701505 15.203165 2.263213 - Pt 8.315576 17.603664 2.263213 - Pt 12.473363 15.203165 2.263213 - Pt 11.087434 17.603664 2.263213 - Pt 15.245222 15.203165 2.263213 - Pt 13.859293 17.603664 2.263213 - Pt 18.017080 15.203165 2.263213 - Pt 16.631151 17.603664 2.263213 - Pt 20.788939 15.203165 2.263213 - Pt 19.403009 17.603664 2.263213 - Pt 23.560799 15.203165 2.263213 - Pt 22.174868 17.603664 2.263213 - Pt 26.332657 15.203165 2.263213 - Pt 24.946728 17.603664 2.263213 - Pt 29.104515 15.203165 2.263213 - Pt 27.718584 17.603664 2.263213 - Pt 31.876373 15.203165 2.263213 - Pt 30.490444 17.603664 2.263213 - Pt 1.385929 20.004166 2.263213 - Pt 0.000000 22.404665 2.263213 - Pt 4.157788 20.004166 2.263213 - Pt 2.771859 22.404665 2.263213 - Pt 6.929646 20.004166 2.263213 - Pt 5.543717 22.404665 2.263213 - Pt 9.701505 20.004166 2.263213 - Pt 8.315576 22.404665 2.263213 - Pt 12.473363 20.004166 2.263213 - Pt 11.087434 22.404665 2.263213 - Pt 15.245222 20.004166 2.263213 - Pt 13.859293 22.404665 2.263213 - Pt 18.017080 20.004166 2.263213 - Pt 16.631151 22.404665 2.263213 - Pt 20.788939 20.004166 2.263213 - Pt 19.403009 22.404665 2.263213 - Pt 23.560799 20.004166 2.263213 - Pt 22.174868 22.404665 2.263213 - Pt 26.332657 20.004166 2.263213 - Pt 24.946728 22.404665 2.263213 - Pt 29.104515 20.004166 2.263213 - Pt 27.718584 22.404665 2.263213 - Pt 31.876373 20.004166 2.263213 - Pt 30.490444 22.404665 2.263213 - Pt 1.385929 24.805164 2.263213 - Pt 0.000000 27.205664 2.263213 - Pt 4.157788 24.805164 2.263213 - Pt 2.771859 27.205664 2.263213 - Pt 6.929646 24.805164 2.263213 - Pt 5.543717 27.205664 2.263213 - Pt 9.701505 24.805164 2.263213 - Pt 8.315576 27.205664 2.263213 - Pt 12.473363 24.805164 2.263213 - Pt 11.087434 27.205664 2.263213 - Pt 15.245222 24.805164 2.263213 - Pt 13.859293 27.205664 2.263213 - Pt 18.017080 24.805164 2.263213 - Pt 16.631151 27.205664 2.263213 - Pt 20.788939 24.805164 2.263213 - Pt 19.403009 27.205664 2.263213 - Pt 23.560799 24.805164 2.263213 - Pt 22.174868 27.205664 2.263213 - Pt 26.332657 24.805164 2.263213 - Pt 24.946728 27.205664 2.263213 - Pt 29.104515 24.805164 2.263213 - Pt 27.718584 27.205664 2.263213 - Pt 31.876373 24.805164 2.263213 - Pt 30.490444 27.205664 2.263213 - Pt 0.000000 1.600333 4.526426 - Pt 1.385929 -0.800167 4.526426 - Pt 2.771859 1.600333 4.526426 - Pt 4.157788 -0.800167 4.526426 - Pt 5.543717 1.600333 4.526426 - Pt 6.929646 -0.800167 4.526426 - Pt 8.315576 1.600333 4.526426 - Pt 9.701505 -0.800167 4.526426 - Pt 11.087434 1.600333 4.526426 - Pt 12.473363 -0.800167 4.526426 - Pt 13.859293 1.600333 4.526426 - Pt 15.245222 -0.800167 4.526426 - Pt 16.631151 1.600333 4.526426 - Pt 18.017080 -0.800167 4.526426 - Pt 19.403009 1.600333 4.526426 - Pt 20.788939 -0.800167 4.526426 - Pt 22.174868 1.600333 4.526426 - Pt 23.560799 -0.800167 4.526426 - Pt 24.946728 1.600333 4.526426 - Pt 26.332657 -0.800167 4.526426 - Pt 27.718584 1.600333 4.526426 - Pt 29.104515 -0.800167 4.526426 - Pt 30.490444 1.600333 4.526426 - Pt 31.876373 -0.800167 4.526426 - Pt 0.000000 6.401333 4.526426 - Pt 1.385929 4.000833 4.526426 - Pt 2.771859 6.401333 4.526426 - Pt 4.157788 4.000833 4.526426 - Pt 5.543717 6.401333 4.526426 - Pt 6.929646 4.000833 4.526426 - Pt 8.315576 6.401333 4.526426 - Pt 9.701505 4.000833 4.526426 - Pt 11.087434 6.401333 4.526426 - Pt 12.473363 4.000833 4.526426 - Pt 13.859293 6.401333 4.526426 - Pt 15.245222 4.000833 4.526426 - Pt 16.631151 6.401333 4.526426 - Pt 18.017080 4.000833 4.526426 - Pt 19.403009 6.401333 4.526426 - Pt 20.788939 4.000833 4.526426 - Pt 22.174868 6.401333 4.526426 - Pt 23.560799 4.000833 4.526426 - Pt 24.946728 6.401333 4.526426 - Pt 26.332657 4.000833 4.526426 - Pt 27.718584 6.401333 4.526426 - Pt 29.104515 4.000833 4.526426 - Pt 30.490444 6.401333 4.526426 - Pt 31.876373 4.000833 4.526426 - Pt 0.000000 11.202332 4.526426 - Pt 1.385929 8.801833 4.526426 - Pt 2.771859 11.202332 4.526426 - Pt 4.157788 8.801833 4.526426 - Pt 5.543717 11.202332 4.526426 - Pt 6.929646 8.801833 4.526426 - Pt 8.315576 11.202332 4.526426 - Pt 9.701505 8.801833 4.526426 - Pt 11.087434 11.202332 4.526426 - Pt 12.473363 8.801833 4.526426 - Pt 13.859293 11.202332 4.526426 - Pt 15.245222 8.801833 4.526426 - Pt 16.631151 11.202332 4.526426 - Pt 18.017080 8.801833 4.526426 - Pt 19.403009 11.202332 4.526426 - Pt 20.788939 8.801833 4.526426 - Pt 22.174868 11.202332 4.526426 - Pt 23.560799 8.801833 4.526426 - Pt 24.946728 11.202332 4.526426 - Pt 26.332657 8.801833 4.526426 - Pt 27.718584 11.202332 4.526426 - Pt 29.104515 8.801833 4.526426 - Pt 30.490444 11.202332 4.526426 - Pt 31.876373 8.801833 4.526426 - Pt 0.000000 16.003332 4.526426 - Pt 1.385929 13.602832 4.526426 - Pt 2.771859 16.003332 4.526426 - Pt 4.157788 13.602832 4.526426 - Pt 5.543717 16.003332 4.526426 - Pt 6.929646 13.602832 4.526426 - Pt 8.315576 16.003332 4.526426 - Pt 9.701505 13.602832 4.526426 - Pt 11.087434 16.003332 4.526426 - Pt 12.473363 13.602832 4.526426 - Pt 13.859293 16.003332 4.526426 - Pt 15.245222 13.602832 4.526426 - Pt 16.631151 16.003332 4.526426 - Pt 18.017080 13.602832 4.526426 - Pt 19.403009 16.003332 4.526426 - Pt 20.788939 13.602832 4.526426 - Pt 22.174868 16.003332 4.526426 - Pt 23.560799 13.602832 4.526426 - Pt 24.946728 16.003332 4.526426 - Pt 26.332657 13.602832 4.526426 - Pt 27.718584 16.003332 4.526426 - Pt 29.104515 13.602832 4.526426 - Pt 30.490444 16.003332 4.526426 - Pt 31.876373 13.602832 4.526426 - Pt 0.000000 20.804333 4.526426 - Pt 1.385929 18.403831 4.526426 - Pt 2.771859 20.804333 4.526426 - Pt 4.157788 18.403831 4.526426 - Pt 5.543717 20.804333 4.526426 - Pt 6.929646 18.403831 4.526426 - Pt 8.315576 20.804333 4.526426 - Pt 9.701505 18.403831 4.526426 - Pt 11.087434 20.804333 4.526426 - Pt 12.473363 18.403831 4.526426 - Pt 13.859293 20.804333 4.526426 - Pt 15.245222 18.403831 4.526426 - Pt 16.631151 20.804333 4.526426 - Pt 18.017080 18.403831 4.526426 - Pt 19.403009 20.804333 4.526426 - Pt 20.788939 18.403831 4.526426 - Pt 22.174868 20.804333 4.526426 - Pt 23.560799 18.403831 4.526426 - Pt 24.946728 20.804333 4.526426 - Pt 26.332657 18.403831 4.526426 - Pt 27.718584 20.804333 4.526426 - Pt 29.104515 18.403831 4.526426 - Pt 30.490444 20.804333 4.526426 - Pt 31.876373 18.403831 4.526426 - Pt 0.000000 25.605331 4.526426 - Pt 1.385929 23.204830 4.526426 - Pt 2.771859 25.605331 4.526426 - Pt 4.157788 23.204830 4.526426 - Pt 5.543717 25.605331 4.526426 - Pt 6.929646 23.204830 4.526426 - Pt 8.315576 25.605331 4.526426 - Pt 9.701505 23.204830 4.526426 - Pt 11.087434 25.605331 4.526426 - Pt 12.473363 23.204830 4.526426 - Pt 13.859293 25.605331 4.526426 - Pt 15.245222 23.204830 4.526426 - Pt 16.631151 25.605331 4.526426 - Pt 18.017080 23.204830 4.526426 - Pt 19.403009 25.605331 4.526426 - Pt 20.788939 23.204830 4.526426 - Pt 22.174868 25.605331 4.526426 - Pt 23.560799 23.204830 4.526426 - Pt 24.946728 25.605331 4.526426 - Pt 26.332657 23.204830 4.526426 - Pt 27.718584 25.605331 4.526426 - Pt 29.104515 23.204830 4.526426 - Pt 30.490444 25.605331 4.526426 - Pt 31.876373 23.204830 4.526426 - Pt 0.000000 0.000000 6.789640 - Pt 1.385929 2.400500 6.789640 - Pt 2.771859 0.000000 6.789640 - Pt 4.157788 2.400500 6.789640 - Pt 5.543717 0.000000 6.789640 - Pt 6.929646 2.400500 6.789640 - Pt 8.315576 0.000000 6.789640 - Pt 9.701505 2.400500 6.789640 - Pt 11.087434 0.000000 6.789640 - Pt 12.473363 2.400500 6.789640 - Pt 13.859293 0.000000 6.789640 - Pt 15.245222 2.400500 6.789640 - Pt 16.631151 0.000000 6.789640 - Pt 18.017080 2.400500 6.789640 - Pt 19.403009 0.000000 6.789640 - Pt 20.788939 2.400500 6.789640 - Pt 22.174868 0.000000 6.789640 - Pt 23.560799 2.400500 6.789640 - Pt 24.946728 0.000000 6.789640 - Pt 26.332657 2.400500 6.789640 - Pt 27.718584 0.000000 6.789640 - Pt 29.104515 2.400500 6.789640 - Pt 30.490444 0.000000 6.789640 - Pt 31.876373 2.400500 6.789640 - Pt 0.000000 4.801000 6.789640 - Pt 1.385929 7.201499 6.789640 - Pt 2.771859 4.801000 6.789640 - Pt 4.157788 7.201499 6.789640 - Pt 5.543717 4.801000 6.789640 - Pt 6.929646 7.201499 6.789640 - Pt 8.315576 4.801000 6.789640 - Pt 9.701505 7.201499 6.789640 - Pt 11.087434 4.801000 6.789640 - Pt 12.473363 7.201499 6.789640 - Pt 13.859293 4.801000 6.789640 - Pt 15.245222 7.201499 6.789640 - Pt 16.631151 4.801000 6.789640 - Pt 18.017080 7.201499 6.789640 - Pt 19.403009 4.801000 6.789640 - Pt 20.788939 7.201499 6.789640 - Pt 22.174868 4.801000 6.789640 - Pt 23.560799 7.201499 6.789640 - Pt 24.946728 4.801000 6.789640 - Pt 26.332657 7.201499 6.789640 - Pt 27.718584 4.801000 6.789640 - Pt 29.104515 7.201499 6.789640 - Pt 30.490444 4.801000 6.789640 - Pt 31.876373 7.201499 6.789640 - Pt 0.000000 9.601999 6.789640 - Pt 1.385929 12.002499 6.789640 - Pt 2.771859 9.601999 6.789640 - Pt 4.157788 12.002499 6.789640 - Pt 5.543717 9.601999 6.789640 - Pt 6.929646 12.002499 6.789640 - Pt 8.315576 9.601999 6.789640 - Pt 9.701505 12.002499 6.789640 - Pt 11.087434 9.601999 6.789640 - Pt 12.473363 12.002499 6.789640 - Pt 13.859293 9.601999 6.789640 - Pt 15.245222 12.002499 6.789640 - Pt 16.631151 9.601999 6.789640 - Pt 18.017080 12.002499 6.789640 - Pt 19.403009 9.601999 6.789640 - Pt 20.788939 12.002499 6.789640 - Pt 22.174868 9.601999 6.789640 - Pt 23.560799 12.002499 6.789640 - Pt 24.946728 9.601999 6.789640 - Pt 26.332657 12.002499 6.789640 - Pt 27.718584 9.601999 6.789640 - Pt 29.104515 12.002499 6.789640 - Pt 30.490444 9.601999 6.789640 - Pt 31.876373 12.002499 6.789640 - Pt 0.000000 14.402999 6.789640 - Pt 1.385929 16.803499 6.789640 - Pt 2.771859 14.402999 6.789640 - Pt 4.157788 16.803499 6.789640 - Pt 5.543717 14.402999 6.789640 - Pt 6.929646 16.803499 6.789640 - Pt 8.315576 14.402999 6.789640 - Pt 9.701505 16.803499 6.789640 - Pt 11.087434 14.402999 6.789640 - Pt 12.473363 16.803499 6.789640 - Pt 13.859293 14.402999 6.789640 - Pt 15.245222 16.803499 6.789640 - Pt 16.631151 14.402999 6.789640 - Pt 18.017080 16.803499 6.789640 - Pt 19.403009 14.402999 6.789640 - Pt 20.788939 16.803499 6.789640 - Pt 22.174868 14.402999 6.789640 - Pt 23.560799 16.803499 6.789640 - Pt 24.946728 14.402999 6.789640 - Pt 26.332657 16.803499 6.789640 - Pt 27.718584 14.402999 6.789640 - Pt 29.104515 16.803499 6.789640 - Pt 30.490444 14.402999 6.789640 - Pt 31.876373 16.803499 6.789640 - Pt 0.000000 19.203999 6.789640 - Pt 1.385929 21.604498 6.789640 - Pt 2.771859 19.203999 6.789640 - Pt 4.157788 21.604498 6.789640 - Pt 5.543717 19.203999 6.789640 - Pt 6.929646 21.604498 6.789640 - Pt 8.315576 19.203999 6.789640 - Pt 9.701505 21.604498 6.789640 - Pt 11.087434 19.203999 6.789640 - Pt 12.473363 21.604498 6.789640 - Pt 13.859293 19.203999 6.789640 - Pt 15.245222 21.604498 6.789640 - Pt 16.631151 19.203999 6.789640 - Pt 18.017080 21.604498 6.789640 - Pt 19.403009 19.203999 6.789640 - Pt 20.788939 21.604498 6.789640 - Pt 22.174868 19.203999 6.789640 - Pt 23.560799 21.604498 6.789640 - Pt 24.946728 19.203999 6.789640 - Pt 26.332657 21.604498 6.789640 - Pt 27.718584 19.203999 6.789640 - Pt 29.104515 21.604498 6.789640 - Pt 30.490444 19.203999 6.789640 - Pt 31.876373 21.604498 6.789640 - Pt 0.000000 24.004997 6.789640 - Pt 1.385929 26.405499 6.789640 - Pt 2.771859 24.004997 6.789640 - Pt 4.157788 26.405499 6.789640 - Pt 5.543717 24.004997 6.789640 - Pt 6.929646 26.405499 6.789640 - Pt 8.315576 24.004997 6.789640 - Pt 9.701505 26.405499 6.789640 - Pt 11.087434 24.004997 6.789640 - Pt 12.473363 26.405499 6.789640 - Pt 13.859293 24.004997 6.789640 - Pt 15.245222 26.405499 6.789640 - Pt 16.631151 24.004997 6.789640 - Pt 18.017080 26.405499 6.789640 - Pt 19.403009 24.004997 6.789640 - Pt 20.788939 26.405499 6.789640 - Pt 22.174868 24.004997 6.789640 - Pt 23.560799 26.405499 6.789640 - Pt 24.946728 24.004997 6.789640 - Pt 26.332657 26.405499 6.789640 - Pt 27.718584 24.004997 6.789640 - Pt 29.104515 26.405499 6.789640 - Pt 30.490444 24.004997 6.789640 - Pt 31.876373 26.405499 6.789640 - O 19.957378 9.601999 9.500000 - H 20.744965 9.070766 9.500000 - H 19.194000 9.036531 9.500000 - O 16.631149 9.601999 9.500000 - H 17.418736 9.070766 9.500000 - H 15.867771 9.036531 9.500000 - O 13.304919 9.601999 9.500000 - H 14.092505 9.070766 9.500000 - H 12.541541 9.036531 9.500000 - O 18.017078 12.002500 9.500000 - H 18.804665 11.471266 9.500000 - H 17.253700 11.437031 9.500000 - O 14.690848 12.002500 9.500000 - H 13.927470 11.437031 9.500000 - O 11.364618 12.002500 9.500000 - H 12.152205 11.471266 9.500000 - H 10.601241 11.437031 9.500000 - O 19.957378 14.402999 9.500000 - H 20.744965 13.871766 9.500000 - H 19.194000 13.837531 9.500000 - O 16.631149 14.402999 9.500000 - H 17.418736 13.871766 9.500000 - H 15.867771 13.837531 9.500000 - O 13.304919 14.402999 9.500000 - H 14.092505 13.871766 9.500000 - H 12.541541 13.837531 9.500000 - O 18.017078 16.803499 9.500000 - H 18.804665 16.272266 9.500000 - O 10.141243 21.540981 12.195313 - H 10.928829 21.009748 12.195313 - H 9.377865 20.975513 12.195313 - O 11.364618 16.803499 9.500000 - H 12.152205 16.272266 9.500000 - H 10.601241 16.238031 9.500000 - O 14.760218 16.858431 9.564967 - H 15.547805 16.327198 9.564967 - H 20.005516 15.382848 9.388158 - H 10.182713 22.459053 12.208541 - H 16.606657 10.660907 9.495722 - O 6.364618 18.803499 9.500000 - H 7.152205 18.272266 9.500000 - H 5.601241 18.238031 9.500000 - H 6.350836 19.947403 9.474522 + Pt 0.000000 0.000000 0.000000 + Pt 1.385929 2.400500 0.000000 + Pt 2.771859 0.000000 0.000000 + Pt 4.157788 2.400500 0.000000 + Pt 5.543717 0.000000 0.000000 + Pt 6.929646 2.400500 0.000000 + Pt 8.315576 0.000000 0.000000 + Pt 9.701505 2.400500 0.000000 + Pt 11.087434 0.000000 0.000000 + Pt 12.473363 2.400500 0.000000 + Pt 13.859293 0.000000 0.000000 + Pt 15.245222 2.400500 0.000000 + Pt 16.631151 0.000000 0.000000 + Pt 18.017080 2.400500 0.000000 + Pt 19.403009 0.000000 0.000000 + Pt 20.788939 2.400500 0.000000 + Pt 22.174868 0.000000 0.000000 + Pt 23.560799 2.400500 0.000000 + Pt 24.946728 0.000000 0.000000 + Pt 26.332657 2.400500 0.000000 + Pt 27.718584 0.000000 0.000000 + Pt 29.104515 2.400500 0.000000 + Pt 30.490444 0.000000 0.000000 + Pt 31.876373 2.400500 0.000000 + Pt 0.000000 4.801000 0.000000 + Pt 1.385929 7.201499 0.000000 + Pt 2.771859 4.801000 0.000000 + Pt 4.157788 7.201499 0.000000 + Pt 5.543717 4.801000 0.000000 + Pt 6.929646 7.201499 0.000000 + Pt 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18.017080 5.601166 2.263213 + Pt 16.631151 8.001666 2.263213 + Pt 20.788939 5.601166 2.263213 + Pt 19.403009 8.001666 2.263213 + Pt 23.560799 5.601166 2.263213 + Pt 22.174868 8.001666 2.263213 + Pt 26.332657 5.601166 2.263213 + Pt 24.946728 8.001666 2.263213 + Pt 29.104515 5.601166 2.263213 + Pt 27.718584 8.001666 2.263213 + Pt 31.876373 5.601166 2.263213 + Pt 30.490444 8.001666 2.263213 + Pt 1.385929 10.402166 2.263213 + Pt 0.000000 12.802666 2.263213 + Pt 4.157788 10.402166 2.263213 + Pt 2.771859 12.802666 2.263213 + Pt 6.929646 10.402166 2.263213 + Pt 5.543717 12.802666 2.263213 + Pt 9.701505 10.402166 2.263213 + Pt 8.315576 12.802666 2.263213 + Pt 12.473363 10.402166 2.263213 + Pt 11.087434 12.802666 2.263213 + Pt 15.245222 10.402166 2.263213 + Pt 13.859293 12.802666 2.263213 + Pt 18.017080 10.402166 2.263213 + Pt 16.631151 12.802666 2.263213 + Pt 20.788939 10.402166 2.263213 + Pt 19.403009 12.802666 2.263213 + Pt 23.560799 10.402166 2.263213 + Pt 22.174868 12.802666 2.263213 + Pt 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4.526426 + Pt 15.245222 23.204830 4.526426 + Pt 16.631151 25.605331 4.526426 + Pt 18.017080 23.204830 4.526426 + Pt 19.403009 25.605331 4.526426 + Pt 20.788939 23.204830 4.526426 + Pt 22.174868 25.605331 4.526426 + Pt 23.560799 23.204830 4.526426 + Pt 24.946728 25.605331 4.526426 + Pt 26.332657 23.204830 4.526426 + Pt 27.718584 25.605331 4.526426 + Pt 29.104515 23.204830 4.526426 + Pt 30.490444 25.605331 4.526426 + Pt 31.876373 23.204830 4.526426 + Pt 0.000000 0.000000 6.789640 + Pt 1.385929 2.400500 6.789640 + Pt 2.771859 0.000000 6.789640 + Pt 4.157788 2.400500 6.789640 + Pt 5.543717 0.000000 6.789640 + Pt 6.929646 2.400500 6.789640 + Pt 8.315576 0.000000 6.789640 + Pt 9.701505 2.400500 6.789640 + Pt 11.087434 0.000000 6.789640 + Pt 12.473363 2.400500 6.789640 + Pt 13.859293 0.000000 6.789640 + Pt 15.245222 2.400500 6.789640 + Pt 16.631151 0.000000 6.789640 + Pt 18.017080 2.400500 6.789640 + Pt 19.403009 0.000000 6.789640 + Pt 20.788939 2.400500 6.789640 + Pt 22.174868 0.000000 6.789640 + Pt 23.560799 2.400500 6.789640 + Pt 24.946728 0.000000 6.789640 + Pt 26.332657 2.400500 6.789640 + Pt 27.718584 0.000000 6.789640 + Pt 29.104515 2.400500 6.789640 + Pt 30.490444 0.000000 6.789640 + Pt 31.876373 2.400500 6.789640 + Pt 0.000000 4.801000 6.789640 + Pt 1.385929 7.201499 6.789640 + Pt 2.771859 4.801000 6.789640 + Pt 4.157788 7.201499 6.789640 + Pt 5.543717 4.801000 6.789640 + Pt 6.929646 7.201499 6.789640 + Pt 8.315576 4.801000 6.789640 + Pt 9.701505 7.201499 6.789640 + Pt 11.087434 4.801000 6.789640 + Pt 12.473363 7.201499 6.789640 + Pt 13.859293 4.801000 6.789640 + Pt 15.245222 7.201499 6.789640 + Pt 16.631151 4.801000 6.789640 + Pt 18.017080 7.201499 6.789640 + Pt 19.403009 4.801000 6.789640 + Pt 20.788939 7.201499 6.789640 + Pt 22.174868 4.801000 6.789640 + Pt 23.560799 7.201499 6.789640 + Pt 24.946728 4.801000 6.789640 + Pt 26.332657 7.201499 6.789640 + Pt 27.718584 4.801000 6.789640 + Pt 29.104515 7.201499 6.789640 + Pt 30.490444 4.801000 6.789640 + Pt 31.876373 7.201499 6.789640 + Pt 0.000000 9.601999 6.789640 + Pt 1.385929 12.002499 6.789640 + Pt 2.771859 9.601999 6.789640 + Pt 4.157788 12.002499 6.789640 + Pt 5.543717 9.601999 6.789640 + Pt 6.929646 12.002499 6.789640 + Pt 8.315576 9.601999 6.789640 + Pt 9.701505 12.002499 6.789640 + Pt 11.087434 9.601999 6.789640 + Pt 12.473363 12.002499 6.789640 + Pt 13.859293 9.601999 6.789640 + Pt 15.245222 12.002499 6.789640 + Pt 16.631151 9.601999 6.789640 + Pt 18.017080 12.002499 6.789640 + Pt 19.403009 9.601999 6.789640 + Pt 20.788939 12.002499 6.789640 + Pt 22.174868 9.601999 6.789640 + Pt 23.560799 12.002499 6.789640 + Pt 24.946728 9.601999 6.789640 + Pt 26.332657 12.002499 6.789640 + Pt 27.718584 9.601999 6.789640 + Pt 29.104515 12.002499 6.789640 + Pt 30.490444 9.601999 6.789640 + Pt 31.876373 12.002499 6.789640 + Pt 0.000000 14.402999 6.789640 + Pt 1.385929 16.803499 6.789640 + Pt 2.771859 14.402999 6.789640 + Pt 4.157788 16.803499 6.789640 + Pt 5.543717 14.402999 6.789640 + Pt 6.929646 16.803499 6.789640 + Pt 8.315576 14.402999 6.789640 + Pt 9.701505 16.803499 6.789640 + Pt 11.087434 14.402999 6.789640 + Pt 12.473363 16.803499 6.789640 + Pt 13.859293 14.402999 6.789640 + Pt 15.245222 16.803499 6.789640 + Pt 16.631151 14.402999 6.789640 + Pt 18.017080 16.803499 6.789640 + Pt 19.403009 14.402999 6.789640 + Pt 20.788939 16.803499 6.789640 + Pt 22.174868 14.402999 6.789640 + Pt 23.560799 16.803499 6.789640 + Pt 24.946728 14.402999 6.789640 + Pt 26.332657 16.803499 6.789640 + Pt 27.718584 14.402999 6.789640 + Pt 29.104515 16.803499 6.789640 + Pt 30.490444 14.402999 6.789640 + Pt 31.876373 16.803499 6.789640 + Pt 0.000000 19.203999 6.789640 + Pt 1.385929 21.604498 6.789640 + Pt 2.771859 19.203999 6.789640 + Pt 4.157788 21.604498 6.789640 + Pt 5.543717 19.203999 6.789640 + Pt 6.929646 21.604498 6.789640 + Pt 8.315576 19.203999 6.789640 + Pt 9.701505 21.604498 6.789640 + Pt 11.087434 19.203999 6.789640 + Pt 12.473363 21.604498 6.789640 + Pt 13.859293 19.203999 6.789640 + Pt 15.245222 21.604498 6.789640 + Pt 16.631151 19.203999 6.789640 + Pt 18.017080 21.604498 6.789640 + Pt 19.403009 19.203999 6.789640 + Pt 20.788939 21.604498 6.789640 + Pt 22.174868 19.203999 6.789640 + Pt 23.560799 21.604498 6.789640 + Pt 24.946728 19.203999 6.789640 + Pt 26.332657 21.604498 6.789640 + Pt 27.718584 19.203999 6.789640 + Pt 29.104515 21.604498 6.789640 + Pt 30.490444 19.203999 6.789640 + Pt 31.876373 21.604498 6.789640 + Pt 0.000000 24.004997 6.789640 + Pt 1.385929 26.405499 6.789640 + Pt 2.771859 24.004997 6.789640 + Pt 4.157788 26.405499 6.789640 + Pt 5.543717 24.004997 6.789640 + Pt 6.929646 26.405499 6.789640 + Pt 8.315576 24.004997 6.789640 + Pt 9.701505 26.405499 6.789640 + Pt 11.087434 24.004997 6.789640 + Pt 12.473363 26.405499 6.789640 + Pt 13.859293 24.004997 6.789640 + Pt 15.245222 26.405499 6.789640 + Pt 16.631151 24.004997 6.789640 + Pt 18.017080 26.405499 6.789640 + Pt 19.403009 24.004997 6.789640 + Pt 20.788939 26.405499 6.789640 + Pt 22.174868 24.004997 6.789640 + Pt 23.560799 26.405499 6.789640 + Pt 24.946728 24.004997 6.789640 + Pt 26.332657 26.405499 6.789640 + Pt 27.718584 24.004997 6.789640 + Pt 29.104515 26.405499 6.789640 + Pt 30.490444 24.004997 6.789640 + Pt 31.876373 26.405499 6.789640 + O 19.957378 9.601999 9.500000 + H 20.744965 9.070766 9.500000 + H 19.194000 9.036531 9.500000 + O 16.631149 9.601999 9.500000 + H 17.418736 9.070766 9.500000 + H 15.867771 9.036531 9.500000 + O 13.304919 9.601999 9.500000 + H 14.092505 9.070766 9.500000 + H 12.541541 9.036531 9.500000 + O 18.017078 12.002500 9.500000 + H 18.804665 11.471266 9.500000 + H 17.253700 11.437031 9.500000 + O 14.690848 12.002500 9.500000 + H 13.927470 11.437031 9.500000 + O 11.364618 12.002500 9.500000 + H 12.152205 11.471266 9.500000 + H 10.601241 11.437031 9.500000 + O 19.957378 14.402999 9.500000 + H 20.744965 13.871766 9.500000 + H 19.194000 13.837531 9.500000 + O 16.631149 14.402999 9.500000 + H 17.418736 13.871766 9.500000 + H 15.867771 13.837531 9.500000 + O 13.304919 14.402999 9.500000 + H 14.092505 13.871766 9.500000 + H 12.541541 13.837531 9.500000 + O 18.017078 16.803499 9.500000 + H 18.804665 16.272266 9.500000 + O 10.141243 21.540981 12.195313 + H 10.928829 21.009748 12.195313 + H 9.377865 20.975513 12.195313 + O 11.364618 16.803499 9.500000 + H 12.152205 16.272266 9.500000 + H 10.601241 16.238031 9.500000 + O 14.760218 16.858431 9.564967 + H 15.547805 16.327198 9.564967 + H 20.005516 15.382848 9.388158 + H 10.182713 22.459053 12.208541 + H 16.606657 10.660907 9.495722 + O 6.364618 18.803499 9.500000 + H 7.152205 18.272266 9.500000 + H 5.601241 18.238031 9.500000 + H 6.350836 19.947403 9.474522 &END COORD &END SUBSYS &END FORCE_EVAL #SIEPMANN subsection: T3+T4 of Siepmann-Sprik potential - &FORCE_EVAL METHOD FIST &MM @@ -1386,688 +1378,682 @@ ATOM O CHARGE 0 &END CHARGE - - &SPLINE - EPS_SPLINE 1.E-5 - #EMAX_SPLINE 2.0 - &END - - &NONBONDED + &NONBONDED + &LENNARD-JONES + ATOMS O O + EPSILON 0.0 + RCUT 12 + SIGMA 3.166 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Pt Pt + EPSILON 0.0 + RCUT 12 + SIGMA 3.166 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS H H + EPSILON 0.0 + RCUT 12 + SIGMA 3.166 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS H O + EPSILON 0.0 + RCUT 12 + SIGMA 3.166 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS H Pt + EPSILON 0.0 + RCUT 12 + SIGMA 3.166 + &END LENNARD-JONES &SIEPMANN - ATOMS O Pt - RCUT 3.2 - ALLOW_OH_FORMATION ! T3 is switched off for the particular OH- - ALLOW_H3O_FORMATION ! T3 is switched off for the particular H3O+ - &END - - &LENNARD-JONES - atoms O O - EPSILON 0.0 - SIGMA 3.166 - RCUT 12 - &END LENNARD-JONES - &LENNARD-JONES - atoms Pt Pt - EPSILON 0.0 - SIGMA 3.166 - RCUT 12 - &END LENNARD-JONES - &LENNARD-JONES - atoms H H - EPSILON 0.0 - SIGMA 3.166 - RCUT 12 - &END LENNARD-JONES - &LENNARD-JONES - atoms H O - EPSILON 0.0 - SIGMA 3.166 - RCUT 12 - &END LENNARD-JONES - &LENNARD-JONES - atoms H Pt - EPSILON 0.0 - SIGMA 3.166 - RCUT 12 - &END LENNARD-JONES - &END - + ALLOW_H3O_FORMATION ! T3 is switched off for the particular H3O+ + ALLOW_OH_FORMATION ! T3 is switched off for the particular OH- + ATOMS O Pt + RCUT 3.2 + &END SIEPMANN + &END NONBONDED + &SPLINE + EPS_SPLINE 1.E-5 + #EMAX_SPLINE 2.0 + &END SPLINE &END FORCEFIELD - &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM - &SUBSYS &CELL - ABC [angstrom] 33.2623 28.8060 35.0 + ABC [angstrom] 33.2623 28.8060 35.0 PERIODIC XYZ &END CELL &COORD - Pt 0.000000 0.000000 0.000000 - Pt 1.385929 2.400500 0.000000 - Pt 2.771859 0.000000 0.000000 - Pt 4.157788 2.400500 0.000000 - Pt 5.543717 0.000000 0.000000 - Pt 6.929646 2.400500 0.000000 - Pt 8.315576 0.000000 0.000000 - Pt 9.701505 2.400500 0.000000 - Pt 11.087434 0.000000 0.000000 - Pt 12.473363 2.400500 0.000000 - Pt 13.859293 0.000000 0.000000 - Pt 15.245222 2.400500 0.000000 - Pt 16.631151 0.000000 0.000000 - Pt 18.017080 2.400500 0.000000 - Pt 19.403009 0.000000 0.000000 - Pt 20.788939 2.400500 0.000000 - Pt 22.174868 0.000000 0.000000 - Pt 23.560799 2.400500 0.000000 - Pt 24.946728 0.000000 0.000000 - Pt 26.332657 2.400500 0.000000 - Pt 27.718584 0.000000 0.000000 - Pt 29.104515 2.400500 0.000000 - Pt 30.490444 0.000000 0.000000 - Pt 31.876373 2.400500 0.000000 - Pt 0.000000 4.801000 0.000000 - Pt 1.385929 7.201499 0.000000 - Pt 2.771859 4.801000 0.000000 - Pt 4.157788 7.201499 0.000000 - Pt 5.543717 4.801000 0.000000 - Pt 6.929646 7.201499 0.000000 - Pt 8.315576 4.801000 0.000000 - Pt 9.701505 7.201499 0.000000 - Pt 11.087434 4.801000 0.000000 - Pt 12.473363 7.201499 0.000000 - Pt 13.859293 4.801000 0.000000 - Pt 15.245222 7.201499 0.000000 - Pt 16.631151 4.801000 0.000000 - Pt 18.017080 7.201499 0.000000 - Pt 19.403009 4.801000 0.000000 - Pt 20.788939 7.201499 0.000000 - Pt 22.174868 4.801000 0.000000 - Pt 23.560799 7.201499 0.000000 - Pt 24.946728 4.801000 0.000000 - Pt 26.332657 7.201499 0.000000 - Pt 27.718584 4.801000 0.000000 - Pt 29.104515 7.201499 0.000000 - Pt 30.490444 4.801000 0.000000 - Pt 31.876373 7.201499 0.000000 - Pt 0.000000 9.601999 0.000000 - Pt 1.385929 12.002499 0.000000 - Pt 2.771859 9.601999 0.000000 - Pt 4.157788 12.002499 0.000000 - Pt 5.543717 9.601999 0.000000 - Pt 6.929646 12.002499 0.000000 - Pt 8.315576 9.601999 0.000000 - Pt 9.701505 12.002499 0.000000 - Pt 11.087434 9.601999 0.000000 - Pt 12.473363 12.002499 0.000000 - Pt 13.859293 9.601999 0.000000 - Pt 15.245222 12.002499 0.000000 - Pt 16.631151 9.601999 0.000000 - Pt 18.017080 12.002499 0.000000 - Pt 19.403009 9.601999 0.000000 - Pt 20.788939 12.002499 0.000000 - Pt 22.174868 9.601999 0.000000 - Pt 23.560799 12.002499 0.000000 - Pt 24.946728 9.601999 0.000000 - Pt 26.332657 12.002499 0.000000 - Pt 27.718584 9.601999 0.000000 - Pt 29.104515 12.002499 0.000000 - Pt 30.490444 9.601999 0.000000 - Pt 31.876373 12.002499 0.000000 - Pt 0.000000 14.402999 0.000000 - Pt 1.385929 16.803499 0.000000 - Pt 2.771859 14.402999 0.000000 - Pt 4.157788 16.803499 0.000000 - Pt 5.543717 14.402999 0.000000 - Pt 6.929646 16.803499 0.000000 - Pt 8.315576 14.402999 0.000000 - Pt 9.701505 16.803499 0.000000 - Pt 11.087434 14.402999 0.000000 - Pt 12.473363 16.803499 0.000000 - Pt 13.859293 14.402999 0.000000 - Pt 15.245222 16.803499 0.000000 - Pt 16.631151 14.402999 0.000000 - Pt 18.017080 16.803499 0.000000 - Pt 19.403009 14.402999 0.000000 - Pt 20.788939 16.803499 0.000000 - Pt 22.174868 14.402999 0.000000 - Pt 23.560799 16.803499 0.000000 - Pt 24.946728 14.402999 0.000000 - Pt 26.332657 16.803499 0.000000 - Pt 27.718584 14.402999 0.000000 - Pt 29.104515 16.803499 0.000000 - Pt 30.490444 14.402999 0.000000 - Pt 31.876373 16.803499 0.000000 - Pt 0.000000 19.203999 0.000000 - Pt 1.385929 21.604498 0.000000 - Pt 2.771859 19.203999 0.000000 - Pt 4.157788 21.604498 0.000000 - Pt 5.543717 19.203999 0.000000 - Pt 6.929646 21.604498 0.000000 - Pt 8.315576 19.203999 0.000000 - Pt 9.701505 21.604498 0.000000 - Pt 11.087434 19.203999 0.000000 - Pt 12.473363 21.604498 0.000000 - Pt 13.859293 19.203999 0.000000 - Pt 15.245222 21.604498 0.000000 - Pt 16.631151 19.203999 0.000000 - Pt 18.017080 21.604498 0.000000 - Pt 19.403009 19.203999 0.000000 - Pt 20.788939 21.604498 0.000000 - Pt 22.174868 19.203999 0.000000 - Pt 23.560799 21.604498 0.000000 - Pt 24.946728 19.203999 0.000000 - Pt 26.332657 21.604498 0.000000 - Pt 27.718584 19.203999 0.000000 - Pt 29.104515 21.604498 0.000000 - Pt 30.490444 19.203999 0.000000 - Pt 31.876373 21.604498 0.000000 - Pt 0.000000 24.004997 0.000000 - Pt 1.385929 26.405499 0.000000 - Pt 2.771859 24.004997 0.000000 - Pt 4.157788 26.405499 0.000000 - Pt 5.543717 24.004997 0.000000 - Pt 6.929646 26.405499 0.000000 - Pt 8.315576 24.004997 0.000000 - Pt 9.701505 26.405499 0.000000 - Pt 11.087434 24.004997 0.000000 - Pt 12.473363 26.405499 0.000000 - Pt 13.859293 24.004997 0.000000 - Pt 15.245222 26.405499 0.000000 - Pt 16.631151 24.004997 0.000000 - Pt 18.017080 26.405499 0.000000 - Pt 19.403009 24.004997 0.000000 - Pt 20.788939 26.405499 0.000000 - Pt 22.174868 24.004997 0.000000 - Pt 23.560799 26.405499 0.000000 - Pt 24.946728 24.004997 0.000000 - Pt 26.332657 26.405499 0.000000 - Pt 27.718584 24.004997 0.000000 - Pt 29.104515 26.405499 0.000000 - Pt 30.490444 24.004997 0.000000 - Pt 31.876373 26.405499 0.000000 - Pt 1.385929 0.800167 2.263213 - Pt 0.000000 3.200666 2.263213 - Pt 4.157788 0.800167 2.263213 - Pt 2.771859 3.200666 2.263213 - Pt 6.929646 0.800167 2.263213 - Pt 5.543717 3.200666 2.263213 - Pt 9.701505 0.800167 2.263213 - Pt 8.315576 3.200666 2.263213 - Pt 12.473363 0.800167 2.263213 - Pt 11.087434 3.200666 2.263213 - Pt 15.245222 0.800167 2.263213 - Pt 13.859293 3.200666 2.263213 - Pt 18.017080 0.800167 2.263213 - Pt 16.631151 3.200666 2.263213 - Pt 20.788939 0.800167 2.263213 - Pt 19.403009 3.200666 2.263213 - Pt 23.560799 0.800167 2.263213 - Pt 22.174868 3.200666 2.263213 - Pt 26.332657 0.800167 2.263213 - Pt 24.946728 3.200666 2.263213 - Pt 29.104515 0.800167 2.263213 - Pt 27.718584 3.200666 2.263213 - Pt 31.876373 0.800167 2.263213 - Pt 30.490444 3.200666 2.263213 - Pt 1.385929 5.601166 2.263213 - Pt 0.000000 8.001666 2.263213 - Pt 4.157788 5.601166 2.263213 - Pt 2.771859 8.001666 2.263213 - Pt 6.929646 5.601166 2.263213 - Pt 5.543717 8.001666 2.263213 - Pt 9.701505 5.601166 2.263213 - Pt 8.315576 8.001666 2.263213 - Pt 12.473363 5.601166 2.263213 - Pt 11.087434 8.001666 2.263213 - Pt 15.245222 5.601166 2.263213 - Pt 13.859293 8.001666 2.263213 - Pt 18.017080 5.601166 2.263213 - Pt 16.631151 8.001666 2.263213 - Pt 20.788939 5.601166 2.263213 - Pt 19.403009 8.001666 2.263213 - Pt 23.560799 5.601166 2.263213 - Pt 22.174868 8.001666 2.263213 - Pt 26.332657 5.601166 2.263213 - Pt 24.946728 8.001666 2.263213 - Pt 29.104515 5.601166 2.263213 - Pt 27.718584 8.001666 2.263213 - Pt 31.876373 5.601166 2.263213 - Pt 30.490444 8.001666 2.263213 - Pt 1.385929 10.402166 2.263213 - Pt 0.000000 12.802666 2.263213 - Pt 4.157788 10.402166 2.263213 - Pt 2.771859 12.802666 2.263213 - Pt 6.929646 10.402166 2.263213 - Pt 5.543717 12.802666 2.263213 - Pt 9.701505 10.402166 2.263213 - Pt 8.315576 12.802666 2.263213 - Pt 12.473363 10.402166 2.263213 - Pt 11.087434 12.802666 2.263213 - Pt 15.245222 10.402166 2.263213 - Pt 13.859293 12.802666 2.263213 - Pt 18.017080 10.402166 2.263213 - Pt 16.631151 12.802666 2.263213 - Pt 20.788939 10.402166 2.263213 - Pt 19.403009 12.802666 2.263213 - Pt 23.560799 10.402166 2.263213 - Pt 22.174868 12.802666 2.263213 - Pt 26.332657 10.402166 2.263213 - Pt 24.946728 12.802666 2.263213 - Pt 29.104515 10.402166 2.263213 - Pt 27.718584 12.802666 2.263213 - Pt 31.876373 10.402166 2.263213 - Pt 30.490444 12.802666 2.263213 - Pt 1.385929 15.203165 2.263213 - Pt 0.000000 17.603664 2.263213 - Pt 4.157788 15.203165 2.263213 - Pt 2.771859 17.603664 2.263213 - Pt 6.929646 15.203165 2.263213 - Pt 5.543717 17.603664 2.263213 - Pt 9.701505 15.203165 2.263213 - Pt 8.315576 17.603664 2.263213 - Pt 12.473363 15.203165 2.263213 - Pt 11.087434 17.603664 2.263213 - Pt 15.245222 15.203165 2.263213 - Pt 13.859293 17.603664 2.263213 - Pt 18.017080 15.203165 2.263213 - Pt 16.631151 17.603664 2.263213 - Pt 20.788939 15.203165 2.263213 - Pt 19.403009 17.603664 2.263213 - Pt 23.560799 15.203165 2.263213 - Pt 22.174868 17.603664 2.263213 - Pt 26.332657 15.203165 2.263213 - Pt 24.946728 17.603664 2.263213 - Pt 29.104515 15.203165 2.263213 - Pt 27.718584 17.603664 2.263213 - Pt 31.876373 15.203165 2.263213 - Pt 30.490444 17.603664 2.263213 - Pt 1.385929 20.004166 2.263213 - Pt 0.000000 22.404665 2.263213 - Pt 4.157788 20.004166 2.263213 - Pt 2.771859 22.404665 2.263213 - Pt 6.929646 20.004166 2.263213 - Pt 5.543717 22.404665 2.263213 - Pt 9.701505 20.004166 2.263213 - Pt 8.315576 22.404665 2.263213 - Pt 12.473363 20.004166 2.263213 - Pt 11.087434 22.404665 2.263213 - Pt 15.245222 20.004166 2.263213 - Pt 13.859293 22.404665 2.263213 - Pt 18.017080 20.004166 2.263213 - Pt 16.631151 22.404665 2.263213 - Pt 20.788939 20.004166 2.263213 - Pt 19.403009 22.404665 2.263213 - Pt 23.560799 20.004166 2.263213 - Pt 22.174868 22.404665 2.263213 - Pt 26.332657 20.004166 2.263213 - Pt 24.946728 22.404665 2.263213 - Pt 29.104515 20.004166 2.263213 - Pt 27.718584 22.404665 2.263213 - Pt 31.876373 20.004166 2.263213 - Pt 30.490444 22.404665 2.263213 - Pt 1.385929 24.805164 2.263213 - Pt 0.000000 27.205664 2.263213 - Pt 4.157788 24.805164 2.263213 - Pt 2.771859 27.205664 2.263213 - Pt 6.929646 24.805164 2.263213 - Pt 5.543717 27.205664 2.263213 - Pt 9.701505 24.805164 2.263213 - Pt 8.315576 27.205664 2.263213 - Pt 12.473363 24.805164 2.263213 - Pt 11.087434 27.205664 2.263213 - Pt 15.245222 24.805164 2.263213 - Pt 13.859293 27.205664 2.263213 - Pt 18.017080 24.805164 2.263213 - Pt 16.631151 27.205664 2.263213 - Pt 20.788939 24.805164 2.263213 - Pt 19.403009 27.205664 2.263213 - Pt 23.560799 24.805164 2.263213 - Pt 22.174868 27.205664 2.263213 - Pt 26.332657 24.805164 2.263213 - Pt 24.946728 27.205664 2.263213 - Pt 29.104515 24.805164 2.263213 - Pt 27.718584 27.205664 2.263213 - Pt 31.876373 24.805164 2.263213 - Pt 30.490444 27.205664 2.263213 - Pt 0.000000 1.600333 4.526426 - Pt 1.385929 -0.800167 4.526426 - Pt 2.771859 1.600333 4.526426 - Pt 4.157788 -0.800167 4.526426 - Pt 5.543717 1.600333 4.526426 - Pt 6.929646 -0.800167 4.526426 - Pt 8.315576 1.600333 4.526426 - Pt 9.701505 -0.800167 4.526426 - Pt 11.087434 1.600333 4.526426 - Pt 12.473363 -0.800167 4.526426 - Pt 13.859293 1.600333 4.526426 - Pt 15.245222 -0.800167 4.526426 - Pt 16.631151 1.600333 4.526426 - Pt 18.017080 -0.800167 4.526426 - Pt 19.403009 1.600333 4.526426 - Pt 20.788939 -0.800167 4.526426 - Pt 22.174868 1.600333 4.526426 - Pt 23.560799 -0.800167 4.526426 - Pt 24.946728 1.600333 4.526426 - Pt 26.332657 -0.800167 4.526426 - Pt 27.718584 1.600333 4.526426 - Pt 29.104515 -0.800167 4.526426 - Pt 30.490444 1.600333 4.526426 - Pt 31.876373 -0.800167 4.526426 - Pt 0.000000 6.401333 4.526426 - Pt 1.385929 4.000833 4.526426 - Pt 2.771859 6.401333 4.526426 - Pt 4.157788 4.000833 4.526426 - Pt 5.543717 6.401333 4.526426 - Pt 6.929646 4.000833 4.526426 - Pt 8.315576 6.401333 4.526426 - Pt 9.701505 4.000833 4.526426 - Pt 11.087434 6.401333 4.526426 - Pt 12.473363 4.000833 4.526426 - Pt 13.859293 6.401333 4.526426 - Pt 15.245222 4.000833 4.526426 - Pt 16.631151 6.401333 4.526426 - Pt 18.017080 4.000833 4.526426 - Pt 19.403009 6.401333 4.526426 - Pt 20.788939 4.000833 4.526426 - Pt 22.174868 6.401333 4.526426 - Pt 23.560799 4.000833 4.526426 - Pt 24.946728 6.401333 4.526426 - Pt 26.332657 4.000833 4.526426 - Pt 27.718584 6.401333 4.526426 - Pt 29.104515 4.000833 4.526426 - Pt 30.490444 6.401333 4.526426 - Pt 31.876373 4.000833 4.526426 - Pt 0.000000 11.202332 4.526426 - Pt 1.385929 8.801833 4.526426 - Pt 2.771859 11.202332 4.526426 - Pt 4.157788 8.801833 4.526426 - Pt 5.543717 11.202332 4.526426 - Pt 6.929646 8.801833 4.526426 - Pt 8.315576 11.202332 4.526426 - Pt 9.701505 8.801833 4.526426 - Pt 11.087434 11.202332 4.526426 - Pt 12.473363 8.801833 4.526426 - Pt 13.859293 11.202332 4.526426 - Pt 15.245222 8.801833 4.526426 - Pt 16.631151 11.202332 4.526426 - Pt 18.017080 8.801833 4.526426 - Pt 19.403009 11.202332 4.526426 - Pt 20.788939 8.801833 4.526426 - Pt 22.174868 11.202332 4.526426 - Pt 23.560799 8.801833 4.526426 - Pt 24.946728 11.202332 4.526426 - Pt 26.332657 8.801833 4.526426 - Pt 27.718584 11.202332 4.526426 - Pt 29.104515 8.801833 4.526426 - Pt 30.490444 11.202332 4.526426 - Pt 31.876373 8.801833 4.526426 - Pt 0.000000 16.003332 4.526426 - Pt 1.385929 13.602832 4.526426 - Pt 2.771859 16.003332 4.526426 - Pt 4.157788 13.602832 4.526426 - Pt 5.543717 16.003332 4.526426 - Pt 6.929646 13.602832 4.526426 - Pt 8.315576 16.003332 4.526426 - Pt 9.701505 13.602832 4.526426 - Pt 11.087434 16.003332 4.526426 - Pt 12.473363 13.602832 4.526426 - Pt 13.859293 16.003332 4.526426 - Pt 15.245222 13.602832 4.526426 - Pt 16.631151 16.003332 4.526426 - Pt 18.017080 13.602832 4.526426 - Pt 19.403009 16.003332 4.526426 - Pt 20.788939 13.602832 4.526426 - Pt 22.174868 16.003332 4.526426 - Pt 23.560799 13.602832 4.526426 - Pt 24.946728 16.003332 4.526426 - Pt 26.332657 13.602832 4.526426 - Pt 27.718584 16.003332 4.526426 - Pt 29.104515 13.602832 4.526426 - Pt 30.490444 16.003332 4.526426 - Pt 31.876373 13.602832 4.526426 - Pt 0.000000 20.804333 4.526426 - Pt 1.385929 18.403831 4.526426 - Pt 2.771859 20.804333 4.526426 - Pt 4.157788 18.403831 4.526426 - Pt 5.543717 20.804333 4.526426 - Pt 6.929646 18.403831 4.526426 - Pt 8.315576 20.804333 4.526426 - Pt 9.701505 18.403831 4.526426 - Pt 11.087434 20.804333 4.526426 - Pt 12.473363 18.403831 4.526426 - Pt 13.859293 20.804333 4.526426 - Pt 15.245222 18.403831 4.526426 - Pt 16.631151 20.804333 4.526426 - Pt 18.017080 18.403831 4.526426 - Pt 19.403009 20.804333 4.526426 - Pt 20.788939 18.403831 4.526426 - Pt 22.174868 20.804333 4.526426 - Pt 23.560799 18.403831 4.526426 - Pt 24.946728 20.804333 4.526426 - Pt 26.332657 18.403831 4.526426 - Pt 27.718584 20.804333 4.526426 - Pt 29.104515 18.403831 4.526426 - Pt 30.490444 20.804333 4.526426 - Pt 31.876373 18.403831 4.526426 - Pt 0.000000 25.605331 4.526426 - Pt 1.385929 23.204830 4.526426 - Pt 2.771859 25.605331 4.526426 - Pt 4.157788 23.204830 4.526426 - Pt 5.543717 25.605331 4.526426 - Pt 6.929646 23.204830 4.526426 - Pt 8.315576 25.605331 4.526426 - Pt 9.701505 23.204830 4.526426 - Pt 11.087434 25.605331 4.526426 - Pt 12.473363 23.204830 4.526426 - Pt 13.859293 25.605331 4.526426 - Pt 15.245222 23.204830 4.526426 - Pt 16.631151 25.605331 4.526426 - Pt 18.017080 23.204830 4.526426 - Pt 19.403009 25.605331 4.526426 - Pt 20.788939 23.204830 4.526426 - Pt 22.174868 25.605331 4.526426 - Pt 23.560799 23.204830 4.526426 - Pt 24.946728 25.605331 4.526426 - Pt 26.332657 23.204830 4.526426 - Pt 27.718584 25.605331 4.526426 - Pt 29.104515 23.204830 4.526426 - Pt 30.490444 25.605331 4.526426 - Pt 31.876373 23.204830 4.526426 - Pt 0.000000 0.000000 6.789640 - Pt 1.385929 2.400500 6.789640 - Pt 2.771859 0.000000 6.789640 - Pt 4.157788 2.400500 6.789640 - Pt 5.543717 0.000000 6.789640 - Pt 6.929646 2.400500 6.789640 - Pt 8.315576 0.000000 6.789640 - Pt 9.701505 2.400500 6.789640 - Pt 11.087434 0.000000 6.789640 - Pt 12.473363 2.400500 6.789640 - Pt 13.859293 0.000000 6.789640 - Pt 15.245222 2.400500 6.789640 - Pt 16.631151 0.000000 6.789640 - Pt 18.017080 2.400500 6.789640 - Pt 19.403009 0.000000 6.789640 - Pt 20.788939 2.400500 6.789640 - Pt 22.174868 0.000000 6.789640 - Pt 23.560799 2.400500 6.789640 - Pt 24.946728 0.000000 6.789640 - Pt 26.332657 2.400500 6.789640 - Pt 27.718584 0.000000 6.789640 - Pt 29.104515 2.400500 6.789640 - Pt 30.490444 0.000000 6.789640 - Pt 31.876373 2.400500 6.789640 - Pt 0.000000 4.801000 6.789640 - Pt 1.385929 7.201499 6.789640 - Pt 2.771859 4.801000 6.789640 - Pt 4.157788 7.201499 6.789640 - Pt 5.543717 4.801000 6.789640 - Pt 6.929646 7.201499 6.789640 - Pt 8.315576 4.801000 6.789640 - Pt 9.701505 7.201499 6.789640 - Pt 11.087434 4.801000 6.789640 - Pt 12.473363 7.201499 6.789640 - Pt 13.859293 4.801000 6.789640 - Pt 15.245222 7.201499 6.789640 - Pt 16.631151 4.801000 6.789640 - Pt 18.017080 7.201499 6.789640 - Pt 19.403009 4.801000 6.789640 - Pt 20.788939 7.201499 6.789640 - Pt 22.174868 4.801000 6.789640 - Pt 23.560799 7.201499 6.789640 - Pt 24.946728 4.801000 6.789640 - Pt 26.332657 7.201499 6.789640 - Pt 27.718584 4.801000 6.789640 - Pt 29.104515 7.201499 6.789640 - Pt 30.490444 4.801000 6.789640 - Pt 31.876373 7.201499 6.789640 - Pt 0.000000 9.601999 6.789640 - Pt 1.385929 12.002499 6.789640 - Pt 2.771859 9.601999 6.789640 - Pt 4.157788 12.002499 6.789640 - Pt 5.543717 9.601999 6.789640 - Pt 6.929646 12.002499 6.789640 - Pt 8.315576 9.601999 6.789640 - Pt 9.701505 12.002499 6.789640 - Pt 11.087434 9.601999 6.789640 - Pt 12.473363 12.002499 6.789640 - Pt 13.859293 9.601999 6.789640 - Pt 15.245222 12.002499 6.789640 - Pt 16.631151 9.601999 6.789640 - Pt 18.017080 12.002499 6.789640 - Pt 19.403009 9.601999 6.789640 - Pt 20.788939 12.002499 6.789640 - Pt 22.174868 9.601999 6.789640 - Pt 23.560799 12.002499 6.789640 - Pt 24.946728 9.601999 6.789640 - Pt 26.332657 12.002499 6.789640 - Pt 27.718584 9.601999 6.789640 - Pt 29.104515 12.002499 6.789640 - Pt 30.490444 9.601999 6.789640 - Pt 31.876373 12.002499 6.789640 - Pt 0.000000 14.402999 6.789640 - Pt 1.385929 16.803499 6.789640 - Pt 2.771859 14.402999 6.789640 - Pt 4.157788 16.803499 6.789640 - Pt 5.543717 14.402999 6.789640 - Pt 6.929646 16.803499 6.789640 - Pt 8.315576 14.402999 6.789640 - Pt 9.701505 16.803499 6.789640 - Pt 11.087434 14.402999 6.789640 - Pt 12.473363 16.803499 6.789640 - Pt 13.859293 14.402999 6.789640 - Pt 15.245222 16.803499 6.789640 - Pt 16.631151 14.402999 6.789640 - Pt 18.017080 16.803499 6.789640 - Pt 19.403009 14.402999 6.789640 - Pt 20.788939 16.803499 6.789640 - Pt 22.174868 14.402999 6.789640 - Pt 23.560799 16.803499 6.789640 - Pt 24.946728 14.402999 6.789640 - Pt 26.332657 16.803499 6.789640 - Pt 27.718584 14.402999 6.789640 - Pt 29.104515 16.803499 6.789640 - Pt 30.490444 14.402999 6.789640 - Pt 31.876373 16.803499 6.789640 - Pt 0.000000 19.203999 6.789640 - Pt 1.385929 21.604498 6.789640 - Pt 2.771859 19.203999 6.789640 - Pt 4.157788 21.604498 6.789640 - Pt 5.543717 19.203999 6.789640 - Pt 6.929646 21.604498 6.789640 - Pt 8.315576 19.203999 6.789640 - Pt 9.701505 21.604498 6.789640 - Pt 11.087434 19.203999 6.789640 - Pt 12.473363 21.604498 6.789640 - Pt 13.859293 19.203999 6.789640 - Pt 15.245222 21.604498 6.789640 - Pt 16.631151 19.203999 6.789640 - Pt 18.017080 21.604498 6.789640 - Pt 19.403009 19.203999 6.789640 - Pt 20.788939 21.604498 6.789640 - Pt 22.174868 19.203999 6.789640 - Pt 23.560799 21.604498 6.789640 - Pt 24.946728 19.203999 6.789640 - Pt 26.332657 21.604498 6.789640 - Pt 27.718584 19.203999 6.789640 - Pt 29.104515 21.604498 6.789640 - Pt 30.490444 19.203999 6.789640 - Pt 31.876373 21.604498 6.789640 - Pt 0.000000 24.004997 6.789640 - Pt 1.385929 26.405499 6.789640 - Pt 2.771859 24.004997 6.789640 - Pt 4.157788 26.405499 6.789640 - Pt 5.543717 24.004997 6.789640 - Pt 6.929646 26.405499 6.789640 - Pt 8.315576 24.004997 6.789640 - Pt 9.701505 26.405499 6.789640 - Pt 11.087434 24.004997 6.789640 - Pt 12.473363 26.405499 6.789640 - Pt 13.859293 24.004997 6.789640 - Pt 15.245222 26.405499 6.789640 - Pt 16.631151 24.004997 6.789640 - Pt 18.017080 26.405499 6.789640 - Pt 19.403009 24.004997 6.789640 - Pt 20.788939 26.405499 6.789640 - Pt 22.174868 24.004997 6.789640 - Pt 23.560799 26.405499 6.789640 - Pt 24.946728 24.004997 6.789640 - Pt 26.332657 26.405499 6.789640 - Pt 27.718584 24.004997 6.789640 - Pt 29.104515 26.405499 6.789640 - Pt 30.490444 24.004997 6.789640 - Pt 31.876373 26.405499 6.789640 - O 19.957378 9.601999 9.500000 - H 20.744965 9.070766 9.500000 - H 19.194000 9.036531 9.500000 - O 16.631149 9.601999 9.500000 - H 17.418736 9.070766 9.500000 - H 15.867771 9.036531 9.500000 - O 13.304919 9.601999 9.500000 - H 14.092505 9.070766 9.500000 - H 12.541541 9.036531 9.500000 - O 18.017078 12.002500 9.500000 - H 18.804665 11.471266 9.500000 - H 17.253700 11.437031 9.500000 - O 14.690848 12.002500 9.500000 - H 13.927470 11.437031 9.500000 - O 11.364618 12.002500 9.500000 - H 12.152205 11.471266 9.500000 - H 10.601241 11.437031 9.500000 - O 19.957378 14.402999 9.500000 - H 20.744965 13.871766 9.500000 - H 19.194000 13.837531 9.500000 - O 16.631149 14.402999 9.500000 - H 17.418736 13.871766 9.500000 - H 15.867771 13.837531 9.500000 - O 13.304919 14.402999 9.500000 - H 14.092505 13.871766 9.500000 - H 12.541541 13.837531 9.500000 - O 18.017078 16.803499 9.500000 - H 18.804665 16.272266 9.500000 - O 10.141243 21.540981 12.195313 - H 10.928829 21.009748 12.195313 - H 9.377865 20.975513 12.195313 - O 11.364618 16.803499 9.500000 - H 12.152205 16.272266 9.500000 - H 10.601241 16.238031 9.500000 - O 14.760218 16.858431 9.564967 - H 15.547805 16.327198 9.564967 - H 20.005516 15.382848 9.388158 - H 10.182713 22.459053 12.208541 - H 16.606657 10.660907 9.495722 - O 6.364618 18.803499 9.500000 - H 7.152205 18.272266 9.500000 - H 5.601241 18.238031 9.500000 - H 6.350836 19.947403 9.474522 + Pt 0.000000 0.000000 0.000000 + Pt 1.385929 2.400500 0.000000 + Pt 2.771859 0.000000 0.000000 + Pt 4.157788 2.400500 0.000000 + Pt 5.543717 0.000000 0.000000 + Pt 6.929646 2.400500 0.000000 + Pt 8.315576 0.000000 0.000000 + Pt 9.701505 2.400500 0.000000 + Pt 11.087434 0.000000 0.000000 + Pt 12.473363 2.400500 0.000000 + Pt 13.859293 0.000000 0.000000 + Pt 15.245222 2.400500 0.000000 + Pt 16.631151 0.000000 0.000000 + Pt 18.017080 2.400500 0.000000 + Pt 19.403009 0.000000 0.000000 + Pt 20.788939 2.400500 0.000000 + Pt 22.174868 0.000000 0.000000 + Pt 23.560799 2.400500 0.000000 + Pt 24.946728 0.000000 0.000000 + Pt 26.332657 2.400500 0.000000 + Pt 27.718584 0.000000 0.000000 + Pt 29.104515 2.400500 0.000000 + Pt 30.490444 0.000000 0.000000 + Pt 31.876373 2.400500 0.000000 + Pt 0.000000 4.801000 0.000000 + Pt 1.385929 7.201499 0.000000 + Pt 2.771859 4.801000 0.000000 + Pt 4.157788 7.201499 0.000000 + Pt 5.543717 4.801000 0.000000 + Pt 6.929646 7.201499 0.000000 + Pt 8.315576 4.801000 0.000000 + Pt 9.701505 7.201499 0.000000 + Pt 11.087434 4.801000 0.000000 + Pt 12.473363 7.201499 0.000000 + Pt 13.859293 4.801000 0.000000 + Pt 15.245222 7.201499 0.000000 + Pt 16.631151 4.801000 0.000000 + Pt 18.017080 7.201499 0.000000 + Pt 19.403009 4.801000 0.000000 + Pt 20.788939 7.201499 0.000000 + Pt 22.174868 4.801000 0.000000 + Pt 23.560799 7.201499 0.000000 + Pt 24.946728 4.801000 0.000000 + Pt 26.332657 7.201499 0.000000 + Pt 27.718584 4.801000 0.000000 + Pt 29.104515 7.201499 0.000000 + Pt 30.490444 4.801000 0.000000 + Pt 31.876373 7.201499 0.000000 + Pt 0.000000 9.601999 0.000000 + Pt 1.385929 12.002499 0.000000 + Pt 2.771859 9.601999 0.000000 + Pt 4.157788 12.002499 0.000000 + Pt 5.543717 9.601999 0.000000 + Pt 6.929646 12.002499 0.000000 + Pt 8.315576 9.601999 0.000000 + Pt 9.701505 12.002499 0.000000 + Pt 11.087434 9.601999 0.000000 + Pt 12.473363 12.002499 0.000000 + Pt 13.859293 9.601999 0.000000 + Pt 15.245222 12.002499 0.000000 + Pt 16.631151 9.601999 0.000000 + Pt 18.017080 12.002499 0.000000 + Pt 19.403009 9.601999 0.000000 + Pt 20.788939 12.002499 0.000000 + Pt 22.174868 9.601999 0.000000 + Pt 23.560799 12.002499 0.000000 + Pt 24.946728 9.601999 0.000000 + Pt 26.332657 12.002499 0.000000 + Pt 27.718584 9.601999 0.000000 + Pt 29.104515 12.002499 0.000000 + Pt 30.490444 9.601999 0.000000 + Pt 31.876373 12.002499 0.000000 + Pt 0.000000 14.402999 0.000000 + Pt 1.385929 16.803499 0.000000 + Pt 2.771859 14.402999 0.000000 + Pt 4.157788 16.803499 0.000000 + Pt 5.543717 14.402999 0.000000 + Pt 6.929646 16.803499 0.000000 + Pt 8.315576 14.402999 0.000000 + Pt 9.701505 16.803499 0.000000 + Pt 11.087434 14.402999 0.000000 + Pt 12.473363 16.803499 0.000000 + Pt 13.859293 14.402999 0.000000 + Pt 15.245222 16.803499 0.000000 + Pt 16.631151 14.402999 0.000000 + Pt 18.017080 16.803499 0.000000 + Pt 19.403009 14.402999 0.000000 + Pt 20.788939 16.803499 0.000000 + Pt 22.174868 14.402999 0.000000 + Pt 23.560799 16.803499 0.000000 + Pt 24.946728 14.402999 0.000000 + Pt 26.332657 16.803499 0.000000 + Pt 27.718584 14.402999 0.000000 + Pt 29.104515 16.803499 0.000000 + Pt 30.490444 14.402999 0.000000 + Pt 31.876373 16.803499 0.000000 + Pt 0.000000 19.203999 0.000000 + Pt 1.385929 21.604498 0.000000 + Pt 2.771859 19.203999 0.000000 + Pt 4.157788 21.604498 0.000000 + Pt 5.543717 19.203999 0.000000 + Pt 6.929646 21.604498 0.000000 + Pt 8.315576 19.203999 0.000000 + Pt 9.701505 21.604498 0.000000 + Pt 11.087434 19.203999 0.000000 + Pt 12.473363 21.604498 0.000000 + Pt 13.859293 19.203999 0.000000 + Pt 15.245222 21.604498 0.000000 + Pt 16.631151 19.203999 0.000000 + Pt 18.017080 21.604498 0.000000 + Pt 19.403009 19.203999 0.000000 + Pt 20.788939 21.604498 0.000000 + Pt 22.174868 19.203999 0.000000 + Pt 23.560799 21.604498 0.000000 + Pt 24.946728 19.203999 0.000000 + Pt 26.332657 21.604498 0.000000 + Pt 27.718584 19.203999 0.000000 + Pt 29.104515 21.604498 0.000000 + Pt 30.490444 19.203999 0.000000 + Pt 31.876373 21.604498 0.000000 + Pt 0.000000 24.004997 0.000000 + Pt 1.385929 26.405499 0.000000 + Pt 2.771859 24.004997 0.000000 + Pt 4.157788 26.405499 0.000000 + Pt 5.543717 24.004997 0.000000 + Pt 6.929646 26.405499 0.000000 + Pt 8.315576 24.004997 0.000000 + Pt 9.701505 26.405499 0.000000 + Pt 11.087434 24.004997 0.000000 + Pt 12.473363 26.405499 0.000000 + Pt 13.859293 24.004997 0.000000 + Pt 15.245222 26.405499 0.000000 + Pt 16.631151 24.004997 0.000000 + Pt 18.017080 26.405499 0.000000 + Pt 19.403009 24.004997 0.000000 + Pt 20.788939 26.405499 0.000000 + Pt 22.174868 24.004997 0.000000 + Pt 23.560799 26.405499 0.000000 + Pt 24.946728 24.004997 0.000000 + Pt 26.332657 26.405499 0.000000 + Pt 27.718584 24.004997 0.000000 + Pt 29.104515 26.405499 0.000000 + Pt 30.490444 24.004997 0.000000 + Pt 31.876373 26.405499 0.000000 + Pt 1.385929 0.800167 2.263213 + Pt 0.000000 3.200666 2.263213 + Pt 4.157788 0.800167 2.263213 + Pt 2.771859 3.200666 2.263213 + Pt 6.929646 0.800167 2.263213 + Pt 5.543717 3.200666 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18.017080 5.601166 2.263213 + Pt 16.631151 8.001666 2.263213 + Pt 20.788939 5.601166 2.263213 + Pt 19.403009 8.001666 2.263213 + Pt 23.560799 5.601166 2.263213 + Pt 22.174868 8.001666 2.263213 + Pt 26.332657 5.601166 2.263213 + Pt 24.946728 8.001666 2.263213 + Pt 29.104515 5.601166 2.263213 + Pt 27.718584 8.001666 2.263213 + Pt 31.876373 5.601166 2.263213 + Pt 30.490444 8.001666 2.263213 + Pt 1.385929 10.402166 2.263213 + Pt 0.000000 12.802666 2.263213 + Pt 4.157788 10.402166 2.263213 + Pt 2.771859 12.802666 2.263213 + Pt 6.929646 10.402166 2.263213 + Pt 5.543717 12.802666 2.263213 + Pt 9.701505 10.402166 2.263213 + Pt 8.315576 12.802666 2.263213 + Pt 12.473363 10.402166 2.263213 + Pt 11.087434 12.802666 2.263213 + Pt 15.245222 10.402166 2.263213 + Pt 13.859293 12.802666 2.263213 + Pt 18.017080 10.402166 2.263213 + Pt 16.631151 12.802666 2.263213 + Pt 20.788939 10.402166 2.263213 + Pt 19.403009 12.802666 2.263213 + Pt 23.560799 10.402166 2.263213 + Pt 22.174868 12.802666 2.263213 + Pt 26.332657 10.402166 2.263213 + Pt 24.946728 12.802666 2.263213 + Pt 29.104515 10.402166 2.263213 + Pt 27.718584 12.802666 2.263213 + Pt 31.876373 10.402166 2.263213 + Pt 30.490444 12.802666 2.263213 + Pt 1.385929 15.203165 2.263213 + Pt 0.000000 17.603664 2.263213 + Pt 4.157788 15.203165 2.263213 + Pt 2.771859 17.603664 2.263213 + Pt 6.929646 15.203165 2.263213 + Pt 5.543717 17.603664 2.263213 + Pt 9.701505 15.203165 2.263213 + Pt 8.315576 17.603664 2.263213 + Pt 12.473363 15.203165 2.263213 + Pt 11.087434 17.603664 2.263213 + Pt 15.245222 15.203165 2.263213 + Pt 13.859293 17.603664 2.263213 + Pt 18.017080 15.203165 2.263213 + Pt 16.631151 17.603664 2.263213 + Pt 20.788939 15.203165 2.263213 + Pt 19.403009 17.603664 2.263213 + Pt 23.560799 15.203165 2.263213 + Pt 22.174868 17.603664 2.263213 + Pt 26.332657 15.203165 2.263213 + Pt 24.946728 17.603664 2.263213 + Pt 29.104515 15.203165 2.263213 + Pt 27.718584 17.603664 2.263213 + Pt 31.876373 15.203165 2.263213 + Pt 30.490444 17.603664 2.263213 + Pt 1.385929 20.004166 2.263213 + Pt 0.000000 22.404665 2.263213 + Pt 4.157788 20.004166 2.263213 + Pt 2.771859 22.404665 2.263213 + Pt 6.929646 20.004166 2.263213 + Pt 5.543717 22.404665 2.263213 + Pt 9.701505 20.004166 2.263213 + Pt 8.315576 22.404665 2.263213 + Pt 12.473363 20.004166 2.263213 + Pt 11.087434 22.404665 2.263213 + Pt 15.245222 20.004166 2.263213 + Pt 13.859293 22.404665 2.263213 + Pt 18.017080 20.004166 2.263213 + Pt 16.631151 22.404665 2.263213 + Pt 20.788939 20.004166 2.263213 + Pt 19.403009 22.404665 2.263213 + Pt 23.560799 20.004166 2.263213 + Pt 22.174868 22.404665 2.263213 + Pt 26.332657 20.004166 2.263213 + Pt 24.946728 22.404665 2.263213 + Pt 29.104515 20.004166 2.263213 + Pt 27.718584 22.404665 2.263213 + Pt 31.876373 20.004166 2.263213 + Pt 30.490444 22.404665 2.263213 + Pt 1.385929 24.805164 2.263213 + Pt 0.000000 27.205664 2.263213 + Pt 4.157788 24.805164 2.263213 + Pt 2.771859 27.205664 2.263213 + Pt 6.929646 24.805164 2.263213 + Pt 5.543717 27.205664 2.263213 + Pt 9.701505 24.805164 2.263213 + Pt 8.315576 27.205664 2.263213 + Pt 12.473363 24.805164 2.263213 + Pt 11.087434 27.205664 2.263213 + Pt 15.245222 24.805164 2.263213 + Pt 13.859293 27.205664 2.263213 + Pt 18.017080 24.805164 2.263213 + Pt 16.631151 27.205664 2.263213 + Pt 20.788939 24.805164 2.263213 + Pt 19.403009 27.205664 2.263213 + Pt 23.560799 24.805164 2.263213 + Pt 22.174868 27.205664 2.263213 + Pt 26.332657 24.805164 2.263213 + Pt 24.946728 27.205664 2.263213 + Pt 29.104515 24.805164 2.263213 + Pt 27.718584 27.205664 2.263213 + Pt 31.876373 24.805164 2.263213 + Pt 30.490444 27.205664 2.263213 + Pt 0.000000 1.600333 4.526426 + Pt 1.385929 -0.800167 4.526426 + Pt 2.771859 1.600333 4.526426 + Pt 4.157788 -0.800167 4.526426 + Pt 5.543717 1.600333 4.526426 + Pt 6.929646 -0.800167 4.526426 + Pt 8.315576 1.600333 4.526426 + Pt 9.701505 -0.800167 4.526426 + Pt 11.087434 1.600333 4.526426 + Pt 12.473363 -0.800167 4.526426 + Pt 13.859293 1.600333 4.526426 + Pt 15.245222 -0.800167 4.526426 + Pt 16.631151 1.600333 4.526426 + Pt 18.017080 -0.800167 4.526426 + Pt 19.403009 1.600333 4.526426 + Pt 20.788939 -0.800167 4.526426 + Pt 22.174868 1.600333 4.526426 + Pt 23.560799 -0.800167 4.526426 + Pt 24.946728 1.600333 4.526426 + Pt 26.332657 -0.800167 4.526426 + Pt 27.718584 1.600333 4.526426 + Pt 29.104515 -0.800167 4.526426 + Pt 30.490444 1.600333 4.526426 + Pt 31.876373 -0.800167 4.526426 + Pt 0.000000 6.401333 4.526426 + Pt 1.385929 4.000833 4.526426 + Pt 2.771859 6.401333 4.526426 + Pt 4.157788 4.000833 4.526426 + Pt 5.543717 6.401333 4.526426 + Pt 6.929646 4.000833 4.526426 + Pt 8.315576 6.401333 4.526426 + Pt 9.701505 4.000833 4.526426 + Pt 11.087434 6.401333 4.526426 + Pt 12.473363 4.000833 4.526426 + Pt 13.859293 6.401333 4.526426 + Pt 15.245222 4.000833 4.526426 + Pt 16.631151 6.401333 4.526426 + Pt 18.017080 4.000833 4.526426 + Pt 19.403009 6.401333 4.526426 + Pt 20.788939 4.000833 4.526426 + Pt 22.174868 6.401333 4.526426 + Pt 23.560799 4.000833 4.526426 + Pt 24.946728 6.401333 4.526426 + Pt 26.332657 4.000833 4.526426 + Pt 27.718584 6.401333 4.526426 + Pt 29.104515 4.000833 4.526426 + Pt 30.490444 6.401333 4.526426 + Pt 31.876373 4.000833 4.526426 + Pt 0.000000 11.202332 4.526426 + Pt 1.385929 8.801833 4.526426 + Pt 2.771859 11.202332 4.526426 + Pt 4.157788 8.801833 4.526426 + Pt 5.543717 11.202332 4.526426 + Pt 6.929646 8.801833 4.526426 + Pt 8.315576 11.202332 4.526426 + Pt 9.701505 8.801833 4.526426 + Pt 11.087434 11.202332 4.526426 + Pt 12.473363 8.801833 4.526426 + Pt 13.859293 11.202332 4.526426 + Pt 15.245222 8.801833 4.526426 + Pt 16.631151 11.202332 4.526426 + Pt 18.017080 8.801833 4.526426 + Pt 19.403009 11.202332 4.526426 + Pt 20.788939 8.801833 4.526426 + Pt 22.174868 11.202332 4.526426 + Pt 23.560799 8.801833 4.526426 + Pt 24.946728 11.202332 4.526426 + Pt 26.332657 8.801833 4.526426 + Pt 27.718584 11.202332 4.526426 + Pt 29.104515 8.801833 4.526426 + Pt 30.490444 11.202332 4.526426 + Pt 31.876373 8.801833 4.526426 + Pt 0.000000 16.003332 4.526426 + Pt 1.385929 13.602832 4.526426 + Pt 2.771859 16.003332 4.526426 + Pt 4.157788 13.602832 4.526426 + Pt 5.543717 16.003332 4.526426 + Pt 6.929646 13.602832 4.526426 + Pt 8.315576 16.003332 4.526426 + Pt 9.701505 13.602832 4.526426 + Pt 11.087434 16.003332 4.526426 + Pt 12.473363 13.602832 4.526426 + Pt 13.859293 16.003332 4.526426 + Pt 15.245222 13.602832 4.526426 + Pt 16.631151 16.003332 4.526426 + Pt 18.017080 13.602832 4.526426 + Pt 19.403009 16.003332 4.526426 + Pt 20.788939 13.602832 4.526426 + Pt 22.174868 16.003332 4.526426 + Pt 23.560799 13.602832 4.526426 + Pt 24.946728 16.003332 4.526426 + Pt 26.332657 13.602832 4.526426 + Pt 27.718584 16.003332 4.526426 + Pt 29.104515 13.602832 4.526426 + Pt 30.490444 16.003332 4.526426 + Pt 31.876373 13.602832 4.526426 + Pt 0.000000 20.804333 4.526426 + Pt 1.385929 18.403831 4.526426 + Pt 2.771859 20.804333 4.526426 + Pt 4.157788 18.403831 4.526426 + Pt 5.543717 20.804333 4.526426 + Pt 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31.876373 7.201499 6.789640 + Pt 0.000000 9.601999 6.789640 + Pt 1.385929 12.002499 6.789640 + Pt 2.771859 9.601999 6.789640 + Pt 4.157788 12.002499 6.789640 + Pt 5.543717 9.601999 6.789640 + Pt 6.929646 12.002499 6.789640 + Pt 8.315576 9.601999 6.789640 + Pt 9.701505 12.002499 6.789640 + Pt 11.087434 9.601999 6.789640 + Pt 12.473363 12.002499 6.789640 + Pt 13.859293 9.601999 6.789640 + Pt 15.245222 12.002499 6.789640 + Pt 16.631151 9.601999 6.789640 + Pt 18.017080 12.002499 6.789640 + Pt 19.403009 9.601999 6.789640 + Pt 20.788939 12.002499 6.789640 + Pt 22.174868 9.601999 6.789640 + Pt 23.560799 12.002499 6.789640 + Pt 24.946728 9.601999 6.789640 + Pt 26.332657 12.002499 6.789640 + Pt 27.718584 9.601999 6.789640 + Pt 29.104515 12.002499 6.789640 + Pt 30.490444 9.601999 6.789640 + Pt 31.876373 12.002499 6.789640 + Pt 0.000000 14.402999 6.789640 + Pt 1.385929 16.803499 6.789640 + Pt 2.771859 14.402999 6.789640 + Pt 4.157788 16.803499 6.789640 + Pt 5.543717 14.402999 6.789640 + Pt 6.929646 16.803499 6.789640 + Pt 8.315576 14.402999 6.789640 + Pt 9.701505 16.803499 6.789640 + Pt 11.087434 14.402999 6.789640 + Pt 12.473363 16.803499 6.789640 + Pt 13.859293 14.402999 6.789640 + Pt 15.245222 16.803499 6.789640 + Pt 16.631151 14.402999 6.789640 + Pt 18.017080 16.803499 6.789640 + Pt 19.403009 14.402999 6.789640 + Pt 20.788939 16.803499 6.789640 + Pt 22.174868 14.402999 6.789640 + Pt 23.560799 16.803499 6.789640 + Pt 24.946728 14.402999 6.789640 + Pt 26.332657 16.803499 6.789640 + Pt 27.718584 14.402999 6.789640 + Pt 29.104515 16.803499 6.789640 + Pt 30.490444 14.402999 6.789640 + Pt 31.876373 16.803499 6.789640 + Pt 0.000000 19.203999 6.789640 + Pt 1.385929 21.604498 6.789640 + Pt 2.771859 19.203999 6.789640 + Pt 4.157788 21.604498 6.789640 + Pt 5.543717 19.203999 6.789640 + Pt 6.929646 21.604498 6.789640 + Pt 8.315576 19.203999 6.789640 + Pt 9.701505 21.604498 6.789640 + Pt 11.087434 19.203999 6.789640 + Pt 12.473363 21.604498 6.789640 + Pt 13.859293 19.203999 6.789640 + Pt 15.245222 21.604498 6.789640 + Pt 16.631151 19.203999 6.789640 + Pt 18.017080 21.604498 6.789640 + Pt 19.403009 19.203999 6.789640 + Pt 20.788939 21.604498 6.789640 + Pt 22.174868 19.203999 6.789640 + Pt 23.560799 21.604498 6.789640 + Pt 24.946728 19.203999 6.789640 + Pt 26.332657 21.604498 6.789640 + Pt 27.718584 19.203999 6.789640 + Pt 29.104515 21.604498 6.789640 + Pt 30.490444 19.203999 6.789640 + Pt 31.876373 21.604498 6.789640 + Pt 0.000000 24.004997 6.789640 + Pt 1.385929 26.405499 6.789640 + Pt 2.771859 24.004997 6.789640 + Pt 4.157788 26.405499 6.789640 + Pt 5.543717 24.004997 6.789640 + Pt 6.929646 26.405499 6.789640 + Pt 8.315576 24.004997 6.789640 + Pt 9.701505 26.405499 6.789640 + Pt 11.087434 24.004997 6.789640 + Pt 12.473363 26.405499 6.789640 + Pt 13.859293 24.004997 6.789640 + Pt 15.245222 26.405499 6.789640 + Pt 16.631151 24.004997 6.789640 + Pt 18.017080 26.405499 6.789640 + Pt 19.403009 24.004997 6.789640 + Pt 20.788939 26.405499 6.789640 + Pt 22.174868 24.004997 6.789640 + Pt 23.560799 26.405499 6.789640 + Pt 24.946728 24.004997 6.789640 + Pt 26.332657 26.405499 6.789640 + Pt 27.718584 24.004997 6.789640 + Pt 29.104515 26.405499 6.789640 + Pt 30.490444 24.004997 6.789640 + Pt 31.876373 26.405499 6.789640 + O 19.957378 9.601999 9.500000 + H 20.744965 9.070766 9.500000 + H 19.194000 9.036531 9.500000 + O 16.631149 9.601999 9.500000 + H 17.418736 9.070766 9.500000 + H 15.867771 9.036531 9.500000 + O 13.304919 9.601999 9.500000 + H 14.092505 9.070766 9.500000 + H 12.541541 9.036531 9.500000 + O 18.017078 12.002500 9.500000 + H 18.804665 11.471266 9.500000 + H 17.253700 11.437031 9.500000 + O 14.690848 12.002500 9.500000 + H 13.927470 11.437031 9.500000 + O 11.364618 12.002500 9.500000 + H 12.152205 11.471266 9.500000 + H 10.601241 11.437031 9.500000 + O 19.957378 14.402999 9.500000 + H 20.744965 13.871766 9.500000 + H 19.194000 13.837531 9.500000 + O 16.631149 14.402999 9.500000 + H 17.418736 13.871766 9.500000 + H 15.867771 13.837531 9.500000 + O 13.304919 14.402999 9.500000 + H 14.092505 13.871766 9.500000 + H 12.541541 13.837531 9.500000 + O 18.017078 16.803499 9.500000 + H 18.804665 16.272266 9.500000 + O 10.141243 21.540981 12.195313 + H 10.928829 21.009748 12.195313 + H 9.377865 20.975513 12.195313 + O 11.364618 16.803499 9.500000 + H 12.152205 16.272266 9.500000 + H 10.601241 16.238031 9.500000 + O 14.760218 16.858431 9.564967 + H 15.547805 16.327198 9.564967 + H 20.005516 15.382848 9.388158 + H 10.182713 22.459053 12.208541 + H 16.606657 10.660907 9.495722 + O 6.364618 18.803499 9.500000 + H 7.152205 18.272266 9.500000 + H 5.601241 18.238031 9.500000 + H 6.350836 19.947403 9.474522 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-6/siepmann_sprik_O.inp b/tests/Fist/regtest-6/siepmann_sprik_O.inp index c1630fb3b2..a520b4e7a1 100644 --- a/tests/Fist/regtest-6/siepmann_sprik_O.inp +++ b/tests/Fist/regtest-6/siepmann_sprik_O.inp @@ -7,657 +7,657 @@ &MD ENSEMBLE NVE STEPS 2 - TIMESTEP 0.1 TEMPERATURE 4000.0 + TIMESTEP 0.1 &END MD &END MOTION &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 1 2 3 + FORCE_EVAL_ORDER 1 2 3 MULTIPLE_SUBSYS T -&END +&END MULTIPLE_FORCE_EVALS &FORCE_EVAL METHOD MIXED &MIXED GROUP_PARTITION 1 1 - MIXING_TYPE GENMIX - &GENERIC - # X: Energy force_eval 2 - # Y: Energy force_eval 3 - MIXING_FUNCTION X+Y - VARIABLES X Y - &END - &PRINT - &DIPOLE OFF - &END - &END - &END + MIXING_TYPE GENMIX + &GENERIC + # X: Energy force_eval 2 + # Y: Energy force_eval 3 + MIXING_FUNCTION X+Y + VARIABLES X Y + &END GENERIC + &PRINT + &DIPOLE OFF + &END DIPOLE + &END PRINT + &END MIXED &SUBSYS &CELL - ABC 33.2623 28.8060 35.0 - ALPHA_BETA_GAMMA 90.0 90.0 90.0 + ABC 33.2623 28.8060 35.0 + ALPHA_BETA_GAMMA 90.0 90.0 90.0 &END CELL &COORD - Pt 0.000000 0.000000 0.000000 - Pt 1.385929 2.400500 0.000000 - Pt 2.771859 0.000000 0.000000 - Pt 4.157788 2.400500 0.000000 - Pt 5.543717 0.000000 0.000000 - Pt 6.929646 2.400500 0.000000 - Pt 8.315576 0.000000 0.000000 - Pt 9.701505 2.400500 0.000000 - Pt 11.087434 0.000000 0.000000 - Pt 12.473363 2.400500 0.000000 - Pt 13.859293 0.000000 0.000000 - Pt 15.245222 2.400500 0.000000 - Pt 16.631151 0.000000 0.000000 - Pt 18.017080 2.400500 0.000000 - Pt 19.403009 0.000000 0.000000 - Pt 20.788939 2.400500 0.000000 - Pt 22.174868 0.000000 0.000000 - Pt 23.560799 2.400500 0.000000 - Pt 24.946728 0.000000 0.000000 - Pt 26.332657 2.400500 0.000000 - Pt 27.718584 0.000000 0.000000 - Pt 29.104515 2.400500 0.000000 - Pt 30.490444 0.000000 0.000000 - Pt 31.876373 2.400500 0.000000 - Pt 0.000000 4.801000 0.000000 - Pt 1.385929 7.201499 0.000000 - Pt 2.771859 4.801000 0.000000 - Pt 4.157788 7.201499 0.000000 - Pt 5.543717 4.801000 0.000000 - Pt 6.929646 7.201499 0.000000 - Pt 8.315576 4.801000 0.000000 - Pt 9.701505 7.201499 0.000000 - Pt 11.087434 4.801000 0.000000 - Pt 12.473363 7.201499 0.000000 - Pt 13.859293 4.801000 0.000000 - Pt 16.468552 10.021833 0.381877 - Pt 16.631151 4.801000 0.000000 - Pt 18.017080 7.201499 0.000000 - Pt 19.403009 4.801000 0.000000 - Pt 20.788939 7.201499 0.000000 - Pt 22.174868 4.801000 0.000000 - Pt 23.560799 7.201499 0.000000 - Pt 24.946728 4.801000 0.000000 - Pt 26.332657 7.201499 0.000000 - Pt 27.718584 4.801000 0.000000 - Pt 29.104515 7.201499 0.000000 - Pt 30.490444 4.801000 0.000000 - Pt 31.876373 7.201499 0.000000 - Pt 0.000000 9.601999 0.000000 - Pt 1.385929 12.002499 0.000000 - Pt 2.771859 9.601999 0.000000 - Pt 4.157788 12.002499 0.000000 - Pt 5.543717 9.601999 0.000000 - Pt 6.929646 12.002499 0.000000 - Pt 8.315576 9.601999 0.000000 - Pt 9.701505 12.002499 0.000000 - Pt 11.087434 9.601999 0.000000 - Pt 12.473363 12.002499 0.000000 - Pt 13.859293 9.601999 0.000000 - Pt 15.245222 12.002499 0.000000 - Pt 16.631151 9.601999 0.000000 - Pt 18.017080 12.002499 0.000000 - Pt 19.403009 9.601999 0.000000 - Pt 20.788939 12.002499 0.000000 - Pt 22.174868 9.601999 0.000000 - Pt 23.560799 12.002499 0.000000 - Pt 24.946728 9.601999 0.000000 - Pt 26.332657 12.002499 0.000000 - Pt 27.718584 9.601999 0.000000 - Pt 29.104515 12.002499 0.000000 - Pt 30.490444 9.601999 0.000000 - Pt 31.876373 12.002499 0.000000 - Pt 0.000000 14.402999 0.000000 - Pt 1.385929 16.803499 0.000000 - Pt 2.771859 14.402999 0.000000 - Pt 4.157788 16.803499 0.000000 - Pt 5.543717 14.402999 0.000000 - Pt 6.929646 16.803499 0.000000 - Pt 8.315576 14.402999 0.000000 - Pt 9.701505 16.803499 0.000000 - Pt 11.087434 14.402999 0.000000 - Pt 12.473363 16.803499 0.000000 - Pt 13.859293 14.402999 0.000000 - Pt 15.245222 16.803499 0.000000 - Pt 16.631151 14.402999 0.000000 - Pt 18.017080 16.803499 0.000000 - Pt 19.403009 14.402999 0.000000 - Pt 20.788939 16.803499 0.000000 - Pt 22.174868 14.402999 0.000000 - Pt 23.560799 16.803499 0.000000 - Pt 24.946728 14.402999 0.000000 - Pt 26.332657 16.803499 0.000000 - Pt 27.718584 14.402999 0.000000 - Pt 29.104515 16.803499 0.000000 - Pt 30.490444 14.402999 0.000000 - Pt 31.876373 16.803499 0.000000 - Pt 0.000000 19.203999 0.000000 - Pt 1.385929 21.604498 0.000000 - Pt 2.771859 19.203999 0.000000 - Pt 4.157788 21.604498 0.000000 - Pt 5.543717 19.203999 0.000000 - Pt 6.929646 21.604498 0.000000 - Pt 8.315576 19.203999 0.000000 - Pt 9.701505 21.604498 0.000000 - Pt 11.087434 19.203999 0.000000 - Pt 12.473363 21.604498 0.000000 - Pt 13.859293 19.203999 0.000000 - Pt 15.245222 21.604498 0.000000 - Pt 16.631151 19.203999 0.000000 - Pt 18.017080 21.604498 0.000000 - Pt 19.403009 19.203999 0.000000 - Pt 20.788939 21.604498 0.000000 - Pt 22.174868 19.203999 0.000000 - Pt 23.560799 21.604498 0.000000 - Pt 24.946728 19.203999 0.000000 - Pt 26.332657 21.604498 0.000000 - Pt 27.718584 19.203999 0.000000 - Pt 29.104515 21.604498 0.000000 - Pt 30.490444 19.203999 0.000000 - Pt 31.876373 21.604498 0.000000 - Pt 0.000000 24.004997 0.000000 - Pt 1.385929 26.405499 0.000000 - Pt 2.771859 24.004997 0.000000 - Pt 4.157788 26.405499 0.000000 - Pt 5.543717 24.004997 0.000000 - Pt 6.929646 26.405499 0.000000 - Pt 8.315576 24.004997 0.000000 - Pt 9.701505 26.405499 0.000000 - Pt 11.087434 24.004997 0.000000 - Pt 12.473363 26.405499 0.000000 - Pt 13.859293 24.004997 0.000000 - Pt 15.245222 26.405499 0.000000 - Pt 16.631151 24.004997 0.000000 - Pt 18.017080 26.405499 0.000000 - Pt 19.403009 24.004997 0.000000 - Pt 20.788939 26.405499 0.000000 - Pt 22.174868 24.004997 0.000000 - Pt 23.560799 26.405499 0.000000 - Pt 24.946728 24.004997 0.000000 - Pt 26.332657 26.405499 0.000000 - Pt 27.718584 24.004997 0.000000 - Pt 29.104515 26.405499 0.000000 - Pt 30.490444 24.004997 0.000000 - Pt 31.876373 26.405499 0.000000 - Pt 1.385929 0.800167 2.263213 - Pt 0.000000 3.200666 2.263213 - Pt 4.157788 0.800167 2.263213 - Pt 2.771859 3.200666 2.263213 - Pt 6.929646 0.800167 2.263213 - Pt 5.543717 3.200666 2.263213 - Pt 9.701505 0.800167 2.263213 - Pt 8.315576 3.200666 2.263213 - Pt 12.473363 0.800167 2.263213 - Pt 11.087434 3.200666 2.263213 - Pt 15.245222 0.800167 2.263213 - Pt 13.859293 3.200666 2.263213 - Pt 18.017080 0.800167 2.263213 - Pt 16.631151 3.200666 2.263213 - Pt 20.788939 0.800167 2.263213 - Pt 19.403009 3.200666 2.263213 - Pt 23.560799 0.800167 2.263213 - Pt 22.174868 3.200666 2.263213 - Pt 26.332657 0.800167 2.263213 - Pt 24.946728 3.200666 2.263213 - Pt 29.104515 0.800167 2.263213 - Pt 27.718584 3.200666 2.263213 - Pt 31.876373 0.800167 2.263213 - Pt 30.490444 3.200666 2.263213 - Pt 1.385929 5.601166 2.263213 - Pt 0.000000 8.001666 2.263213 - Pt 4.157788 5.601166 2.263213 - Pt 2.771859 8.001666 2.263213 - Pt 6.929646 5.601166 2.263213 - Pt 5.543717 8.001666 2.263213 - Pt 9.701505 5.601166 2.263213 - Pt 8.315576 8.001666 2.263213 - Pt 12.473363 5.601166 2.263213 - Pt 11.087434 8.001666 2.263213 - Pt 15.245222 5.601166 2.263213 - Pt 13.859293 8.001666 2.263213 - Pt 18.017080 5.601166 2.263213 - Pt 16.631151 8.001666 2.263213 - Pt 20.788939 5.601166 2.263213 - Pt 19.403009 8.001666 2.263213 - Pt 23.560799 5.601166 2.263213 - Pt 22.174868 8.001666 2.263213 - Pt 26.332657 5.601166 2.263213 - Pt 24.946728 8.001666 2.263213 - Pt 29.104515 5.601166 2.263213 - Pt 27.718584 8.001666 2.263213 - Pt 31.876373 5.601166 2.263213 - Pt 30.490444 8.001666 2.263213 - Pt 1.385929 10.402166 2.263213 - Pt 0.000000 12.802666 2.263213 - Pt 4.157788 10.402166 2.263213 - Pt 2.771859 12.802666 2.263213 - Pt 6.929646 10.402166 2.263213 - Pt 5.543717 12.802666 2.263213 - Pt 9.701505 10.402166 2.263213 - Pt 8.315576 12.802666 2.263213 - Pt 12.473363 10.402166 2.263213 - Pt 11.087434 12.802666 2.263213 - Pt 15.245222 10.402166 2.263213 - Pt 13.859293 12.802666 2.263213 - Pt 18.017080 10.402166 2.263213 - Pt 16.631151 12.802666 2.263213 - Pt 20.788939 10.402166 2.263213 - Pt 19.403009 12.802666 2.263213 - Pt 23.560799 10.402166 2.263213 - Pt 22.174868 12.802666 2.263213 - Pt 26.332657 10.402166 2.263213 - Pt 24.946728 12.802666 2.263213 - Pt 29.104515 10.402166 2.263213 - Pt 27.718584 12.802666 2.263213 - Pt 31.876373 10.402166 2.263213 - Pt 30.490444 12.802666 2.263213 - Pt 1.385929 15.203165 2.263213 - Pt 0.000000 17.603664 2.263213 - Pt 4.157788 15.203165 2.263213 - Pt 2.771859 17.603664 2.263213 - Pt 6.929646 15.203165 2.263213 - Pt 5.543717 17.603664 2.263213 - Pt 9.701505 15.203165 2.263213 - Pt 8.315576 17.603664 2.263213 - Pt 12.473363 15.203165 2.263213 - Pt 11.087434 17.603664 2.263213 - Pt 15.245222 15.203165 2.263213 - Pt 13.859293 17.603664 2.263213 - Pt 18.017080 15.203165 2.263213 - Pt 16.631151 17.603664 2.263213 - Pt 20.788939 15.203165 2.263213 - Pt 19.403009 17.603664 2.263213 - Pt 23.560799 15.203165 2.263213 - Pt 22.174868 17.603664 2.263213 - Pt 26.332657 15.203165 2.263213 - Pt 24.946728 17.603664 2.263213 - Pt 29.104515 15.203165 2.263213 - Pt 27.718584 17.603664 2.263213 - Pt 31.876373 15.203165 2.263213 - Pt 30.490444 17.603664 2.263213 - Pt 1.385929 20.004166 2.263213 - Pt 0.000000 22.404665 2.263213 - Pt 4.157788 20.004166 2.263213 - Pt 2.771859 22.404665 2.263213 - Pt 6.929646 20.004166 2.263213 - Pt 5.543717 22.404665 2.263213 - Pt 9.701505 20.004166 2.263213 - Pt 8.315576 22.404665 2.263213 - Pt 12.473363 20.004166 2.263213 - Pt 11.087434 22.404665 2.263213 - Pt 15.245222 20.004166 2.263213 - Pt 13.859293 22.404665 2.263213 - Pt 18.017080 20.004166 2.263213 - Pt 16.631151 22.404665 2.263213 - Pt 20.788939 20.004166 2.263213 - Pt 19.403009 22.404665 2.263213 - Pt 23.560799 20.004166 2.263213 - Pt 22.174868 22.404665 2.263213 - Pt 26.332657 20.004166 2.263213 - Pt 24.946728 22.404665 2.263213 - Pt 29.104515 20.004166 2.263213 - Pt 27.718584 22.404665 2.263213 - Pt 31.876373 20.004166 2.263213 - Pt 30.490444 22.404665 2.263213 - Pt 1.385929 24.805164 2.263213 - Pt 0.000000 27.205664 2.263213 - Pt 4.157788 24.805164 2.263213 - Pt 2.771859 27.205664 2.263213 - Pt 6.929646 24.805164 2.263213 - Pt 5.543717 27.205664 2.263213 - Pt 9.701505 24.805164 2.263213 - Pt 8.315576 27.205664 2.263213 - Pt 12.473363 24.805164 2.263213 - Pt 11.087434 27.205664 2.263213 - Pt 15.245222 24.805164 2.263213 - Pt 13.859293 27.205664 2.263213 - Pt 18.017080 24.805164 2.263213 - Pt 16.631151 27.205664 2.263213 - Pt 20.788939 24.805164 2.263213 - Pt 19.403009 27.205664 2.263213 - Pt 23.560799 24.805164 2.263213 - Pt 22.174868 27.205664 2.263213 - Pt 26.332657 24.805164 2.263213 - Pt 24.946728 27.205664 2.263213 - Pt 29.104515 24.805164 2.263213 - Pt 27.718584 27.205664 2.263213 - Pt 31.876373 24.805164 2.263213 - Pt 30.490444 27.205664 2.263213 - Pt 0.000000 1.600333 4.526426 - Pt 1.385929 -0.800167 4.526426 - Pt 2.771859 1.600333 4.526426 - Pt 4.157788 -0.800167 4.526426 - Pt 5.543717 1.600333 4.526426 - Pt 6.929646 -0.800167 4.526426 - Pt 8.315576 1.600333 4.526426 - Pt 9.701505 -0.800167 4.526426 - Pt 11.087434 1.600333 4.526426 - Pt 12.473363 -0.800167 4.526426 - Pt 13.859293 1.600333 4.526426 - Pt 15.245222 -0.800167 4.526426 - Pt 16.631151 1.600333 4.526426 - Pt 18.017080 -0.800167 4.526426 - Pt 19.403009 1.600333 4.526426 - Pt 20.788939 -0.800167 4.526426 - Pt 22.174868 1.600333 4.526426 - Pt 23.560799 -0.800167 4.526426 - Pt 24.946728 1.600333 4.526426 - Pt 26.332657 -0.800167 4.526426 - Pt 27.718584 1.600333 4.526426 - Pt 29.104515 -0.800167 4.526426 - Pt 30.490444 1.600333 4.526426 - Pt 31.876373 -0.800167 4.526426 - Pt 0.000000 6.401333 4.526426 - Pt 1.385929 4.000833 4.526426 - Pt 2.771859 6.401333 4.526426 - Pt 4.157788 4.000833 4.526426 - Pt 5.543717 6.401333 4.526426 - Pt 6.929646 4.000833 4.526426 - Pt 8.315576 6.401333 4.526426 - Pt 9.701505 4.000833 4.526426 - Pt 11.087434 6.401333 4.526426 - Pt 12.473363 4.000833 4.526426 - Pt 13.859293 6.401333 4.526426 - Pt 15.245222 4.000833 4.526426 - Pt 16.631151 6.401333 4.526426 - Pt 18.017080 4.000833 4.526426 - Pt 19.403009 6.401333 4.526426 - Pt 20.788939 4.000833 4.526426 - Pt 22.174868 6.401333 4.526426 - Pt 23.560799 4.000833 4.526426 - Pt 24.946728 6.401333 4.526426 - Pt 26.332657 4.000833 4.526426 - Pt 27.718584 6.401333 4.526426 - Pt 29.104515 4.000833 4.526426 - Pt 30.490444 6.401333 4.526426 - Pt 31.876373 4.000833 4.526426 - Pt 0.000000 11.202332 4.526426 - Pt 1.385929 8.801833 4.526426 - Pt 2.771859 11.202332 4.526426 - Pt 4.157788 8.801833 4.526426 - Pt 5.543717 11.202332 4.526426 - Pt 6.929646 8.801833 4.526426 - Pt 8.315576 11.202332 4.526426 - Pt 9.701505 8.801833 4.526426 - Pt 11.087434 11.202332 4.526426 - Pt 12.473363 8.801833 4.526426 - Pt 13.859293 11.202332 4.526426 - Pt 15.245222 8.801833 4.526426 - Pt 16.631151 11.202332 4.526426 - Pt 18.017080 8.801833 4.526426 - Pt 19.403009 11.202332 4.526426 - Pt 20.788939 8.801833 4.526426 - Pt 22.174868 11.202332 4.526426 - Pt 23.560799 8.801833 4.526426 - Pt 24.946728 11.202332 4.526426 - Pt 26.332657 8.801833 4.526426 - Pt 27.718584 11.202332 4.526426 - Pt 29.104515 8.801833 4.526426 - Pt 30.490444 11.202332 4.526426 - Pt 31.876373 8.801833 4.526426 - Pt 0.000000 16.003332 4.526426 - Pt 1.385929 13.602832 4.526426 - Pt 2.771859 16.003332 4.526426 - Pt 4.157788 13.602832 4.526426 - Pt 5.543717 16.003332 4.526426 - Pt 6.929646 13.602832 4.526426 - Pt 8.315576 16.003332 4.526426 - Pt 9.701505 13.602832 4.526426 - Pt 11.087434 16.003332 4.526426 - Pt 12.473363 13.602832 4.526426 - Pt 13.859293 16.003332 4.526426 - Pt 15.245222 13.602832 4.526426 - Pt 16.631151 16.003332 4.526426 - Pt 18.017080 13.602832 4.526426 - Pt 19.403009 16.003332 4.526426 - Pt 20.788939 13.602832 4.526426 - Pt 22.174868 16.003332 4.526426 - Pt 23.560799 13.602832 4.526426 - Pt 24.946728 16.003332 4.526426 - Pt 26.332657 13.602832 4.526426 - Pt 27.718584 16.003332 4.526426 - Pt 29.104515 13.602832 4.526426 - Pt 30.490444 16.003332 4.526426 - Pt 31.876373 13.602832 4.526426 - Pt 0.000000 20.804333 4.526426 - Pt 1.385929 18.403831 4.526426 - Pt 2.771859 20.804333 4.526426 - Pt 4.157788 18.403831 4.526426 - Pt 5.543717 20.804333 4.526426 - Pt 6.929646 18.403831 4.526426 - Pt 8.315576 20.804333 4.526426 - Pt 9.701505 18.403831 4.526426 - Pt 11.087434 20.804333 4.526426 - Pt 12.473363 18.403831 4.526426 - Pt 13.859293 20.804333 4.526426 - Pt 15.245222 18.403831 4.526426 - Pt 16.631151 20.804333 4.526426 - Pt 18.017080 18.403831 4.526426 - Pt 19.403009 20.804333 4.526426 - Pt 20.788939 18.403831 4.526426 - Pt 22.174868 20.804333 4.526426 - Pt 23.560799 18.403831 4.526426 - Pt 24.946728 20.804333 4.526426 - Pt 26.332657 18.403831 4.526426 - Pt 27.718584 20.804333 4.526426 - Pt 29.104515 18.403831 4.526426 - Pt 30.490444 20.804333 4.526426 - Pt 31.876373 18.403831 4.526426 - Pt 0.000000 25.605331 4.526426 - Pt 1.385929 23.204830 4.526426 - Pt 2.771859 25.605331 4.526426 - Pt 4.157788 23.204830 4.526426 - Pt 5.543717 25.605331 4.526426 - Pt 6.929646 23.204830 4.526426 - Pt 8.315576 25.605331 4.526426 - Pt 9.701505 23.204830 4.526426 - Pt 11.087434 25.605331 4.526426 - Pt 12.473363 23.204830 4.526426 - Pt 13.859293 25.605331 4.526426 - Pt 15.245222 23.204830 4.526426 - Pt 16.631151 25.605331 4.526426 - Pt 18.017080 23.204830 4.526426 - Pt 19.403009 25.605331 4.526426 - Pt 20.788939 23.204830 4.526426 - Pt 22.174868 25.605331 4.526426 - Pt 23.560799 23.204830 4.526426 - Pt 24.946728 25.605331 4.526426 - Pt 26.332657 23.204830 4.526426 - Pt 27.718584 25.605331 4.526426 - Pt 29.104515 23.204830 4.526426 - Pt 30.490444 25.605331 4.526426 - Pt 31.876373 23.204830 4.526426 - Pt 0.000000 0.000000 6.789640 - Pt 1.385929 2.400500 6.789640 - Pt 2.771859 0.000000 6.789640 - Pt 4.157788 2.400500 6.789640 - Pt 5.543717 0.000000 6.789640 - Pt 6.929646 2.400500 6.789640 - Pt 8.315576 0.000000 6.789640 - Pt 9.701505 2.400500 6.789640 - Pt 11.087434 0.000000 6.789640 - Pt 12.473363 2.400500 6.789640 - Pt 13.859293 0.000000 6.789640 - Pt 15.245222 2.400500 6.789640 - Pt 16.631151 0.000000 6.789640 - Pt 18.017080 2.400500 6.789640 - Pt 19.403009 0.000000 6.789640 - Pt 20.788939 2.400500 6.789640 - Pt 22.174868 0.000000 6.789640 - Pt 23.560799 2.400500 6.789640 - Pt 24.946728 0.000000 6.789640 - Pt 26.332657 2.400500 6.789640 - Pt 27.718584 0.000000 6.789640 - Pt 29.104515 2.400500 6.789640 - Pt 30.490444 0.000000 6.789640 - Pt 31.876373 2.400500 6.789640 - Pt 0.000000 4.801000 6.789640 - Pt 1.385929 7.201499 6.789640 - Pt 2.771859 4.801000 6.789640 - Pt 4.157788 7.201499 6.789640 - Pt 5.543717 4.801000 6.789640 - Pt 6.929646 7.201499 6.789640 - Pt 8.315576 4.801000 6.789640 - Pt 9.701505 7.201499 6.789640 - Pt 11.087434 4.801000 6.789640 - Pt 12.473363 7.201499 6.789640 - Pt 13.859293 4.801000 6.789640 - Pt 15.245222 7.201499 6.789640 - Pt 16.631151 4.801000 6.789640 - Pt 18.017080 7.201499 6.789640 - Pt 19.403009 4.801000 6.789640 - Pt 20.788939 7.201499 6.789640 - Pt 22.174868 4.801000 6.789640 - Pt 23.560799 7.201499 6.789640 - Pt 24.946728 4.801000 6.789640 - Pt 26.332657 7.201499 6.789640 - Pt 27.718584 4.801000 6.789640 - Pt 29.104515 7.201499 6.789640 - Pt 30.490444 4.801000 6.789640 - Pt 31.876373 7.201499 6.789640 - Pt 0.000000 9.601999 6.789640 - Pt 1.385929 12.002499 6.789640 - Pt 2.771859 9.601999 6.789640 - Pt 4.157788 12.002499 6.789640 - Pt 5.543717 9.601999 6.789640 - Pt 6.929646 12.002499 6.789640 - Pt 8.315576 9.601999 6.789640 - Pt 9.701505 12.002499 6.789640 - Pt 11.087434 9.601999 6.789640 - Pt 12.473363 12.002499 6.789640 - Pt 13.859293 9.601999 6.789640 - Pt 15.245222 12.002499 6.789640 - Pt 16.631151 9.601999 6.789640 - Pt 18.017080 12.002499 6.789640 - Pt 19.403009 9.601999 6.789640 - Pt 20.788939 12.002499 6.789640 - Pt 22.174868 9.601999 6.789640 - Pt 23.560799 12.002499 6.789640 - Pt 24.946728 9.601999 6.789640 - Pt 26.332657 12.002499 6.789640 - Pt 27.718584 9.601999 6.789640 - Pt 29.104515 12.002499 6.789640 - Pt 30.490444 9.601999 6.789640 - Pt 31.876373 12.002499 6.789640 - Pt 0.000000 14.402999 6.789640 - Pt 1.385929 16.803499 6.789640 - Pt 2.771859 14.402999 6.789640 - Pt 4.157788 16.803499 6.789640 - Pt 5.543717 14.402999 6.789640 - Pt 6.929646 16.803499 6.789640 - Pt 8.315576 14.402999 6.789640 - Pt 9.701505 16.803499 6.789640 - Pt 11.087434 14.402999 6.789640 - Pt 12.473363 16.803499 6.789640 - Pt 13.859293 14.402999 6.789640 - Pt 15.245222 16.803499 6.789640 - Pt 16.631151 14.402999 6.789640 - Pt 18.017080 16.803499 6.789640 - Pt 19.403009 14.402999 6.789640 - Pt 20.788939 16.803499 6.789640 - Pt 22.174868 14.402999 6.789640 - Pt 23.560799 16.803499 6.789640 - Pt 24.946728 14.402999 6.789640 - Pt 26.332657 16.803499 6.789640 - Pt 27.718584 14.402999 6.789640 - Pt 29.104515 16.803499 6.789640 - Pt 30.490444 14.402999 6.789640 - Pt 31.876373 16.803499 6.789640 - Pt 0.000000 19.203999 6.789640 - Pt 1.385929 21.604498 6.789640 - Pt 2.771859 19.203999 6.789640 - Pt 4.157788 21.604498 6.789640 - Pt 5.543717 19.203999 6.789640 - Pt 6.929646 21.604498 6.789640 - Pt 8.315576 19.203999 6.789640 - Pt 9.701505 21.604498 6.789640 - Pt 11.087434 19.203999 6.789640 - Pt 12.473363 21.604498 6.789640 - Pt 13.859293 19.203999 6.789640 - Pt 15.245222 21.604498 6.789640 - Pt 16.631151 19.203999 6.789640 - Pt 18.017080 21.604498 6.789640 - Pt 19.403009 19.203999 6.789640 - Pt 20.788939 21.604498 6.789640 - Pt 22.174868 19.203999 6.789640 - Pt 23.560799 21.604498 6.789640 - Pt 24.946728 19.203999 6.789640 - Pt 26.332657 21.604498 6.789640 - Pt 27.718584 19.203999 6.789640 - Pt 29.104515 21.604498 6.789640 - Pt 30.490444 19.203999 6.789640 - Pt 31.876373 21.604498 6.789640 - Pt 0.000000 24.004997 6.789640 - Pt 1.385929 26.405499 6.789640 - Pt 2.771859 24.004997 6.789640 - Pt 4.157788 26.405499 6.789640 - Pt 5.543717 24.004997 6.789640 - Pt 6.929646 26.405499 6.789640 - Pt 8.315576 24.004997 6.789640 - Pt 9.701505 26.405499 6.789640 - Pt 11.087434 24.004997 6.789640 - Pt 12.473363 26.405499 6.789640 - Pt 13.859293 24.004997 6.789640 - Pt 15.245222 26.405499 6.789640 - Pt 16.631151 24.004997 6.789640 - Pt 18.017080 26.405499 6.789640 - Pt 19.403009 24.004997 6.789640 - Pt 20.788939 26.405499 6.789640 - Pt 22.174868 24.004997 6.789640 - Pt 23.560799 26.405499 6.789640 - Pt 24.946728 24.004997 6.789640 - Pt 26.332657 26.405499 6.789640 - Pt 27.718584 24.004997 6.789640 - Pt 29.104515 26.405499 6.789640 - Pt 30.490444 24.004997 6.789640 - Pt 31.876373 26.405499 6.789640 - O 19.957378 9.601999 9.500000 - H 20.744965 9.070766 9.500000 - H 19.194000 9.036531 9.500000 - O 16.631149 9.601999 9.500000 - H 17.418736 9.070766 9.500000 - H 15.867771 9.036531 9.500000 - O 13.304919 9.601999 9.500000 - H 14.092505 9.070766 9.500000 - H 12.541541 9.036531 9.500000 - O 18.017078 12.002500 9.500000 - H 18.804665 11.471266 9.500000 - H 17.253700 11.437031 9.500000 - O 14.690848 12.002500 9.500000 - H 13.314430 10.589582 9.418873 - O 11.364618 12.002500 9.500000 - H 12.152205 11.471266 9.500000 - H 10.601241 11.437031 9.500000 - O 19.957378 14.402999 9.500000 - H 20.744965 13.871766 9.500000 - H 19.194000 13.837531 9.500000 - O 16.631149 14.402999 9.500000 - H 17.418736 13.871766 9.500000 - H 15.867771 13.837531 9.500000 - O 13.304919 14.402999 9.500000 - H 14.092505 13.871766 9.500000 - H 12.541541 13.837531 9.500000 - O 18.017078 16.803499 9.500000 - H 18.804665 16.272266 9.500000 - O 10.141243 21.540981 12.195313 - H 10.928829 21.009748 12.195313 - H 9.377865 20.975513 12.195313 - O 11.364618 16.803499 9.500000 - H 12.152205 16.272266 9.500000 - H 10.601241 16.238031 9.500000 - O 14.760218 16.858431 9.564967 - H 17.178629 16.286814 9.564966 - H 20.005516 15.382848 9.388158 - H 10.182713 22.459053 12.208541 - H 16.606657 10.660907 9.495722 - O 6.364618 18.803499 9.500000 - H 7.152205 18.272266 9.500000 - H 5.601241 18.238031 9.500000 - H 6.350836 19.947403 9.474522 + Pt 0.000000 0.000000 0.000000 + Pt 1.385929 2.400500 0.000000 + Pt 2.771859 0.000000 0.000000 + Pt 4.157788 2.400500 0.000000 + Pt 5.543717 0.000000 0.000000 + Pt 6.929646 2.400500 0.000000 + Pt 8.315576 0.000000 0.000000 + Pt 9.701505 2.400500 0.000000 + Pt 11.087434 0.000000 0.000000 + Pt 12.473363 2.400500 0.000000 + Pt 13.859293 0.000000 0.000000 + Pt 15.245222 2.400500 0.000000 + Pt 16.631151 0.000000 0.000000 + Pt 18.017080 2.400500 0.000000 + Pt 19.403009 0.000000 0.000000 + Pt 20.788939 2.400500 0.000000 + Pt 22.174868 0.000000 0.000000 + Pt 23.560799 2.400500 0.000000 + Pt 24.946728 0.000000 0.000000 + Pt 26.332657 2.400500 0.000000 + Pt 27.718584 0.000000 0.000000 + Pt 29.104515 2.400500 0.000000 + Pt 30.490444 0.000000 0.000000 + Pt 31.876373 2.400500 0.000000 + Pt 0.000000 4.801000 0.000000 + Pt 1.385929 7.201499 0.000000 + Pt 2.771859 4.801000 0.000000 + Pt 4.157788 7.201499 0.000000 + Pt 5.543717 4.801000 0.000000 + Pt 6.929646 7.201499 0.000000 + Pt 8.315576 4.801000 0.000000 + Pt 9.701505 7.201499 0.000000 + Pt 11.087434 4.801000 0.000000 + Pt 12.473363 7.201499 0.000000 + Pt 13.859293 4.801000 0.000000 + Pt 16.468552 10.021833 0.381877 + Pt 16.631151 4.801000 0.000000 + Pt 18.017080 7.201499 0.000000 + Pt 19.403009 4.801000 0.000000 + Pt 20.788939 7.201499 0.000000 + Pt 22.174868 4.801000 0.000000 + Pt 23.560799 7.201499 0.000000 + Pt 24.946728 4.801000 0.000000 + Pt 26.332657 7.201499 0.000000 + Pt 27.718584 4.801000 0.000000 + Pt 29.104515 7.201499 0.000000 + Pt 30.490444 4.801000 0.000000 + Pt 31.876373 7.201499 0.000000 + Pt 0.000000 9.601999 0.000000 + Pt 1.385929 12.002499 0.000000 + Pt 2.771859 9.601999 0.000000 + Pt 4.157788 12.002499 0.000000 + Pt 5.543717 9.601999 0.000000 + Pt 6.929646 12.002499 0.000000 + Pt 8.315576 9.601999 0.000000 + Pt 9.701505 12.002499 0.000000 + Pt 11.087434 9.601999 0.000000 + Pt 12.473363 12.002499 0.000000 + Pt 13.859293 9.601999 0.000000 + Pt 15.245222 12.002499 0.000000 + Pt 16.631151 9.601999 0.000000 + Pt 18.017080 12.002499 0.000000 + Pt 19.403009 9.601999 0.000000 + Pt 20.788939 12.002499 0.000000 + Pt 22.174868 9.601999 0.000000 + Pt 23.560799 12.002499 0.000000 + Pt 24.946728 9.601999 0.000000 + Pt 26.332657 12.002499 0.000000 + Pt 27.718584 9.601999 0.000000 + Pt 29.104515 12.002499 0.000000 + Pt 30.490444 9.601999 0.000000 + Pt 31.876373 12.002499 0.000000 + Pt 0.000000 14.402999 0.000000 + Pt 1.385929 16.803499 0.000000 + Pt 2.771859 14.402999 0.000000 + Pt 4.157788 16.803499 0.000000 + Pt 5.543717 14.402999 0.000000 + Pt 6.929646 16.803499 0.000000 + Pt 8.315576 14.402999 0.000000 + Pt 9.701505 16.803499 0.000000 + Pt 11.087434 14.402999 0.000000 + Pt 12.473363 16.803499 0.000000 + Pt 13.859293 14.402999 0.000000 + Pt 15.245222 16.803499 0.000000 + Pt 16.631151 14.402999 0.000000 + Pt 18.017080 16.803499 0.000000 + Pt 19.403009 14.402999 0.000000 + Pt 20.788939 16.803499 0.000000 + Pt 22.174868 14.402999 0.000000 + Pt 23.560799 16.803499 0.000000 + Pt 24.946728 14.402999 0.000000 + Pt 26.332657 16.803499 0.000000 + Pt 27.718584 14.402999 0.000000 + Pt 29.104515 16.803499 0.000000 + Pt 30.490444 14.402999 0.000000 + Pt 31.876373 16.803499 0.000000 + Pt 0.000000 19.203999 0.000000 + Pt 1.385929 21.604498 0.000000 + Pt 2.771859 19.203999 0.000000 + Pt 4.157788 21.604498 0.000000 + Pt 5.543717 19.203999 0.000000 + Pt 6.929646 21.604498 0.000000 + Pt 8.315576 19.203999 0.000000 + Pt 9.701505 21.604498 0.000000 + Pt 11.087434 19.203999 0.000000 + Pt 12.473363 21.604498 0.000000 + Pt 13.859293 19.203999 0.000000 + Pt 15.245222 21.604498 0.000000 + Pt 16.631151 19.203999 0.000000 + Pt 18.017080 21.604498 0.000000 + Pt 19.403009 19.203999 0.000000 + Pt 20.788939 21.604498 0.000000 + Pt 22.174868 19.203999 0.000000 + Pt 23.560799 21.604498 0.000000 + Pt 24.946728 19.203999 0.000000 + Pt 26.332657 21.604498 0.000000 + Pt 27.718584 19.203999 0.000000 + Pt 29.104515 21.604498 0.000000 + Pt 30.490444 19.203999 0.000000 + Pt 31.876373 21.604498 0.000000 + Pt 0.000000 24.004997 0.000000 + Pt 1.385929 26.405499 0.000000 + Pt 2.771859 24.004997 0.000000 + Pt 4.157788 26.405499 0.000000 + Pt 5.543717 24.004997 0.000000 + Pt 6.929646 26.405499 0.000000 + Pt 8.315576 24.004997 0.000000 + Pt 9.701505 26.405499 0.000000 + Pt 11.087434 24.004997 0.000000 + Pt 12.473363 26.405499 0.000000 + Pt 13.859293 24.004997 0.000000 + Pt 15.245222 26.405499 0.000000 + Pt 16.631151 24.004997 0.000000 + Pt 18.017080 26.405499 0.000000 + Pt 19.403009 24.004997 0.000000 + Pt 20.788939 26.405499 0.000000 + Pt 22.174868 24.004997 0.000000 + Pt 23.560799 26.405499 0.000000 + Pt 24.946728 24.004997 0.000000 + Pt 26.332657 26.405499 0.000000 + Pt 27.718584 24.004997 0.000000 + Pt 29.104515 26.405499 0.000000 + Pt 30.490444 24.004997 0.000000 + Pt 31.876373 26.405499 0.000000 + Pt 1.385929 0.800167 2.263213 + Pt 0.000000 3.200666 2.263213 + Pt 4.157788 0.800167 2.263213 + Pt 2.771859 3.200666 2.263213 + Pt 6.929646 0.800167 2.263213 + Pt 5.543717 3.200666 2.263213 + Pt 9.701505 0.800167 2.263213 + Pt 8.315576 3.200666 2.263213 + Pt 12.473363 0.800167 2.263213 + Pt 11.087434 3.200666 2.263213 + Pt 15.245222 0.800167 2.263213 + Pt 13.859293 3.200666 2.263213 + Pt 18.017080 0.800167 2.263213 + Pt 16.631151 3.200666 2.263213 + Pt 20.788939 0.800167 2.263213 + Pt 19.403009 3.200666 2.263213 + Pt 23.560799 0.800167 2.263213 + Pt 22.174868 3.200666 2.263213 + Pt 26.332657 0.800167 2.263213 + Pt 24.946728 3.200666 2.263213 + Pt 29.104515 0.800167 2.263213 + Pt 27.718584 3.200666 2.263213 + Pt 31.876373 0.800167 2.263213 + Pt 30.490444 3.200666 2.263213 + Pt 1.385929 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11.202332 4.526426 + Pt 18.017080 8.801833 4.526426 + Pt 19.403009 11.202332 4.526426 + Pt 20.788939 8.801833 4.526426 + Pt 22.174868 11.202332 4.526426 + Pt 23.560799 8.801833 4.526426 + Pt 24.946728 11.202332 4.526426 + Pt 26.332657 8.801833 4.526426 + Pt 27.718584 11.202332 4.526426 + Pt 29.104515 8.801833 4.526426 + Pt 30.490444 11.202332 4.526426 + Pt 31.876373 8.801833 4.526426 + Pt 0.000000 16.003332 4.526426 + Pt 1.385929 13.602832 4.526426 + Pt 2.771859 16.003332 4.526426 + Pt 4.157788 13.602832 4.526426 + Pt 5.543717 16.003332 4.526426 + Pt 6.929646 13.602832 4.526426 + Pt 8.315576 16.003332 4.526426 + Pt 9.701505 13.602832 4.526426 + Pt 11.087434 16.003332 4.526426 + Pt 12.473363 13.602832 4.526426 + Pt 13.859293 16.003332 4.526426 + Pt 15.245222 13.602832 4.526426 + Pt 16.631151 16.003332 4.526426 + Pt 18.017080 13.602832 4.526426 + Pt 19.403009 16.003332 4.526426 + Pt 20.788939 13.602832 4.526426 + Pt 22.174868 16.003332 4.526426 + Pt 23.560799 13.602832 4.526426 + Pt 24.946728 16.003332 4.526426 + Pt 26.332657 13.602832 4.526426 + Pt 27.718584 16.003332 4.526426 + Pt 29.104515 13.602832 4.526426 + Pt 30.490444 16.003332 4.526426 + Pt 31.876373 13.602832 4.526426 + Pt 0.000000 20.804333 4.526426 + Pt 1.385929 18.403831 4.526426 + Pt 2.771859 20.804333 4.526426 + Pt 4.157788 18.403831 4.526426 + Pt 5.543717 20.804333 4.526426 + Pt 6.929646 18.403831 4.526426 + Pt 8.315576 20.804333 4.526426 + Pt 9.701505 18.403831 4.526426 + Pt 11.087434 20.804333 4.526426 + Pt 12.473363 18.403831 4.526426 + Pt 13.859293 20.804333 4.526426 + Pt 15.245222 18.403831 4.526426 + Pt 16.631151 20.804333 4.526426 + Pt 18.017080 18.403831 4.526426 + Pt 19.403009 20.804333 4.526426 + Pt 20.788939 18.403831 4.526426 + Pt 22.174868 20.804333 4.526426 + Pt 23.560799 18.403831 4.526426 + Pt 24.946728 20.804333 4.526426 + Pt 26.332657 18.403831 4.526426 + Pt 27.718584 20.804333 4.526426 + Pt 29.104515 18.403831 4.526426 + Pt 30.490444 20.804333 4.526426 + Pt 31.876373 18.403831 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6.789640 + Pt 8.315576 0.000000 6.789640 + Pt 9.701505 2.400500 6.789640 + Pt 11.087434 0.000000 6.789640 + Pt 12.473363 2.400500 6.789640 + Pt 13.859293 0.000000 6.789640 + Pt 15.245222 2.400500 6.789640 + Pt 16.631151 0.000000 6.789640 + Pt 18.017080 2.400500 6.789640 + Pt 19.403009 0.000000 6.789640 + Pt 20.788939 2.400500 6.789640 + Pt 22.174868 0.000000 6.789640 + Pt 23.560799 2.400500 6.789640 + Pt 24.946728 0.000000 6.789640 + Pt 26.332657 2.400500 6.789640 + Pt 27.718584 0.000000 6.789640 + Pt 29.104515 2.400500 6.789640 + Pt 30.490444 0.000000 6.789640 + Pt 31.876373 2.400500 6.789640 + Pt 0.000000 4.801000 6.789640 + Pt 1.385929 7.201499 6.789640 + Pt 2.771859 4.801000 6.789640 + Pt 4.157788 7.201499 6.789640 + Pt 5.543717 4.801000 6.789640 + Pt 6.929646 7.201499 6.789640 + Pt 8.315576 4.801000 6.789640 + Pt 9.701505 7.201499 6.789640 + Pt 11.087434 4.801000 6.789640 + Pt 12.473363 7.201499 6.789640 + Pt 13.859293 4.801000 6.789640 + Pt 15.245222 7.201499 6.789640 + Pt 16.631151 4.801000 6.789640 + Pt 18.017080 7.201499 6.789640 + Pt 19.403009 4.801000 6.789640 + Pt 20.788939 7.201499 6.789640 + Pt 22.174868 4.801000 6.789640 + Pt 23.560799 7.201499 6.789640 + Pt 24.946728 4.801000 6.789640 + Pt 26.332657 7.201499 6.789640 + Pt 27.718584 4.801000 6.789640 + Pt 29.104515 7.201499 6.789640 + Pt 30.490444 4.801000 6.789640 + Pt 31.876373 7.201499 6.789640 + Pt 0.000000 9.601999 6.789640 + Pt 1.385929 12.002499 6.789640 + Pt 2.771859 9.601999 6.789640 + Pt 4.157788 12.002499 6.789640 + Pt 5.543717 9.601999 6.789640 + Pt 6.929646 12.002499 6.789640 + Pt 8.315576 9.601999 6.789640 + Pt 9.701505 12.002499 6.789640 + Pt 11.087434 9.601999 6.789640 + Pt 12.473363 12.002499 6.789640 + Pt 13.859293 9.601999 6.789640 + Pt 15.245222 12.002499 6.789640 + Pt 16.631151 9.601999 6.789640 + Pt 18.017080 12.002499 6.789640 + Pt 19.403009 9.601999 6.789640 + Pt 20.788939 12.002499 6.789640 + Pt 22.174868 9.601999 6.789640 + Pt 23.560799 12.002499 6.789640 + Pt 24.946728 9.601999 6.789640 + Pt 26.332657 12.002499 6.789640 + Pt 27.718584 9.601999 6.789640 + Pt 29.104515 12.002499 6.789640 + Pt 30.490444 9.601999 6.789640 + Pt 31.876373 12.002499 6.789640 + Pt 0.000000 14.402999 6.789640 + Pt 1.385929 16.803499 6.789640 + Pt 2.771859 14.402999 6.789640 + Pt 4.157788 16.803499 6.789640 + Pt 5.543717 14.402999 6.789640 + Pt 6.929646 16.803499 6.789640 + Pt 8.315576 14.402999 6.789640 + Pt 9.701505 16.803499 6.789640 + Pt 11.087434 14.402999 6.789640 + Pt 12.473363 16.803499 6.789640 + Pt 13.859293 14.402999 6.789640 + Pt 15.245222 16.803499 6.789640 + Pt 16.631151 14.402999 6.789640 + Pt 18.017080 16.803499 6.789640 + Pt 19.403009 14.402999 6.789640 + Pt 20.788939 16.803499 6.789640 + Pt 22.174868 14.402999 6.789640 + Pt 23.560799 16.803499 6.789640 + Pt 24.946728 14.402999 6.789640 + Pt 26.332657 16.803499 6.789640 + Pt 27.718584 14.402999 6.789640 + Pt 29.104515 16.803499 6.789640 + Pt 30.490444 14.402999 6.789640 + Pt 31.876373 16.803499 6.789640 + Pt 0.000000 19.203999 6.789640 + Pt 1.385929 21.604498 6.789640 + Pt 2.771859 19.203999 6.789640 + Pt 4.157788 21.604498 6.789640 + Pt 5.543717 19.203999 6.789640 + Pt 6.929646 21.604498 6.789640 + Pt 8.315576 19.203999 6.789640 + Pt 9.701505 21.604498 6.789640 + Pt 11.087434 19.203999 6.789640 + Pt 12.473363 21.604498 6.789640 + Pt 13.859293 19.203999 6.789640 + Pt 15.245222 21.604498 6.789640 + Pt 16.631151 19.203999 6.789640 + Pt 18.017080 21.604498 6.789640 + Pt 19.403009 19.203999 6.789640 + Pt 20.788939 21.604498 6.789640 + Pt 22.174868 19.203999 6.789640 + Pt 23.560799 21.604498 6.789640 + Pt 24.946728 19.203999 6.789640 + Pt 26.332657 21.604498 6.789640 + Pt 27.718584 19.203999 6.789640 + Pt 29.104515 21.604498 6.789640 + Pt 30.490444 19.203999 6.789640 + Pt 31.876373 21.604498 6.789640 + Pt 0.000000 24.004997 6.789640 + Pt 1.385929 26.405499 6.789640 + Pt 2.771859 24.004997 6.789640 + Pt 4.157788 26.405499 6.789640 + Pt 5.543717 24.004997 6.789640 + Pt 6.929646 26.405499 6.789640 + Pt 8.315576 24.004997 6.789640 + Pt 9.701505 26.405499 6.789640 + Pt 11.087434 24.004997 6.789640 + Pt 12.473363 26.405499 6.789640 + Pt 13.859293 24.004997 6.789640 + Pt 15.245222 26.405499 6.789640 + Pt 16.631151 24.004997 6.789640 + Pt 18.017080 26.405499 6.789640 + Pt 19.403009 24.004997 6.789640 + Pt 20.788939 26.405499 6.789640 + Pt 22.174868 24.004997 6.789640 + Pt 23.560799 26.405499 6.789640 + Pt 24.946728 24.004997 6.789640 + Pt 26.332657 26.405499 6.789640 + Pt 27.718584 24.004997 6.789640 + Pt 29.104515 26.405499 6.789640 + Pt 30.490444 24.004997 6.789640 + Pt 31.876373 26.405499 6.789640 + O 19.957378 9.601999 9.500000 + H 20.744965 9.070766 9.500000 + H 19.194000 9.036531 9.500000 + O 16.631149 9.601999 9.500000 + H 17.418736 9.070766 9.500000 + H 15.867771 9.036531 9.500000 + O 13.304919 9.601999 9.500000 + H 14.092505 9.070766 9.500000 + H 12.541541 9.036531 9.500000 + O 18.017078 12.002500 9.500000 + H 18.804665 11.471266 9.500000 + H 17.253700 11.437031 9.500000 + O 14.690848 12.002500 9.500000 + H 13.314430 10.589582 9.418873 + O 11.364618 12.002500 9.500000 + H 12.152205 11.471266 9.500000 + H 10.601241 11.437031 9.500000 + O 19.957378 14.402999 9.500000 + H 20.744965 13.871766 9.500000 + H 19.194000 13.837531 9.500000 + O 16.631149 14.402999 9.500000 + H 17.418736 13.871766 9.500000 + H 15.867771 13.837531 9.500000 + O 13.304919 14.402999 9.500000 + H 14.092505 13.871766 9.500000 + H 12.541541 13.837531 9.500000 + O 18.017078 16.803499 9.500000 + H 18.804665 16.272266 9.500000 + O 10.141243 21.540981 12.195313 + H 10.928829 21.009748 12.195313 + H 9.377865 20.975513 12.195313 + O 11.364618 16.803499 9.500000 + H 12.152205 16.272266 9.500000 + H 10.601241 16.238031 9.500000 + O 14.760218 16.858431 9.564967 + H 17.178629 16.286814 9.564966 + H 20.005516 15.382848 9.388158 + H 10.182713 22.459053 12.208541 + H 16.606657 10.660907 9.495722 + O 6.364618 18.803499 9.500000 + H 7.152205 18.272266 9.500000 + H 5.601241 18.238031 9.500000 + H 6.350836 19.947403 9.474522 &END COORD &END SUBSYS &END FORCE_EVAL @@ -679,697 +679,689 @@ ATOM O CHARGE 0 &END CHARGE - - &SPLINE - EPS_SPLINE 1.E-5 - #EMAX_SPLINE 2.0 - &END - - &NONBONDED - + &NONBONDED &GENPOT - atoms O Pt - FUNCTION A/r^alpha-C/r^6 - VARIABLES r - PARAMETERS A alpha C - VALUES 71059.888 11.0 29.48697 - RCUT 12 + ATOMS O Pt + FUNCTION A/r^alpha-C/r^6 + PARAMETERS A alpha C + RCUT 12 + VALUES 71059.888 11.0 29.48697 + VARIABLES r &END GENPOT - &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 0.0 - SIGMA 3.166 RCUT 12 + SIGMA 3.166 &END LENNARD-JONES &LENNARD-JONES - atoms Pt Pt + ATOMS Pt Pt EPSILON 0.0 - SIGMA 3.166 RCUT 12 + SIGMA 3.166 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.166 RCUT 12 + SIGMA 3.166 &END LENNARD-JONES &LENNARD-JONES - atoms H O + ATOMS H O EPSILON 0.0 - SIGMA 3.166 RCUT 12 + SIGMA 3.166 &END LENNARD-JONES &LENNARD-JONES - atoms H Pt + ATOMS H Pt EPSILON 0.0 - SIGMA 3.166 RCUT 12 + SIGMA 3.166 &END LENNARD-JONES - &END - + &END NONBONDED + &SPLINE + EPS_SPLINE 1.E-5 + #EMAX_SPLINE 2.0 + &END SPLINE &END FORCEFIELD - &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM - &SUBSYS &CELL - ABC [angstrom] 33.2623 28.8060 35.0 + ABC [angstrom] 33.2623 28.8060 35.0 PERIODIC XYZ &END CELL &COORD - Pt 0.000000 0.000000 0.000000 - Pt 1.385929 2.400500 0.000000 - Pt 2.771859 0.000000 0.000000 - Pt 4.157788 2.400500 0.000000 - Pt 5.543717 0.000000 0.000000 - Pt 6.929646 2.400500 0.000000 - Pt 8.315576 0.000000 0.000000 - Pt 9.701505 2.400500 0.000000 - Pt 11.087434 0.000000 0.000000 - Pt 12.473363 2.400500 0.000000 - Pt 13.859293 0.000000 0.000000 - Pt 15.245222 2.400500 0.000000 - Pt 16.631151 0.000000 0.000000 - Pt 18.017080 2.400500 0.000000 - Pt 19.403009 0.000000 0.000000 - Pt 20.788939 2.400500 0.000000 - Pt 22.174868 0.000000 0.000000 - Pt 23.560799 2.400500 0.000000 - Pt 24.946728 0.000000 0.000000 - Pt 26.332657 2.400500 0.000000 - Pt 27.718584 0.000000 0.000000 - Pt 29.104515 2.400500 0.000000 - Pt 30.490444 0.000000 0.000000 - Pt 31.876373 2.400500 0.000000 - Pt 0.000000 4.801000 0.000000 - Pt 1.385929 7.201499 0.000000 - Pt 2.771859 4.801000 0.000000 - Pt 4.157788 7.201499 0.000000 - Pt 5.543717 4.801000 0.000000 - Pt 6.929646 7.201499 0.000000 - Pt 8.315576 4.801000 0.000000 - Pt 9.701505 7.201499 0.000000 - Pt 11.087434 4.801000 0.000000 - Pt 12.473363 7.201499 0.000000 - Pt 13.859293 4.801000 0.000000 - Pt 16.468552 10.021833 0.381877 - Pt 16.631151 4.801000 0.000000 - Pt 18.017080 7.201499 0.000000 - Pt 19.403009 4.801000 0.000000 - Pt 20.788939 7.201499 0.000000 - Pt 22.174868 4.801000 0.000000 - Pt 23.560799 7.201499 0.000000 - Pt 24.946728 4.801000 0.000000 - Pt 26.332657 7.201499 0.000000 - Pt 27.718584 4.801000 0.000000 - Pt 29.104515 7.201499 0.000000 - Pt 30.490444 4.801000 0.000000 - Pt 31.876373 7.201499 0.000000 - Pt 0.000000 9.601999 0.000000 - Pt 1.385929 12.002499 0.000000 - Pt 2.771859 9.601999 0.000000 - Pt 4.157788 12.002499 0.000000 - Pt 5.543717 9.601999 0.000000 - Pt 6.929646 12.002499 0.000000 - Pt 8.315576 9.601999 0.000000 - Pt 9.701505 12.002499 0.000000 - Pt 11.087434 9.601999 0.000000 - Pt 12.473363 12.002499 0.000000 - Pt 13.859293 9.601999 0.000000 - Pt 15.245222 12.002499 0.000000 - Pt 16.631151 9.601999 0.000000 - Pt 18.017080 12.002499 0.000000 - Pt 19.403009 9.601999 0.000000 - Pt 20.788939 12.002499 0.000000 - Pt 22.174868 9.601999 0.000000 - Pt 23.560799 12.002499 0.000000 - Pt 24.946728 9.601999 0.000000 - Pt 26.332657 12.002499 0.000000 - Pt 27.718584 9.601999 0.000000 - Pt 29.104515 12.002499 0.000000 - Pt 30.490444 9.601999 0.000000 - Pt 31.876373 12.002499 0.000000 - Pt 0.000000 14.402999 0.000000 - Pt 1.385929 16.803499 0.000000 - Pt 2.771859 14.402999 0.000000 - Pt 4.157788 16.803499 0.000000 - Pt 5.543717 14.402999 0.000000 - Pt 6.929646 16.803499 0.000000 - Pt 8.315576 14.402999 0.000000 - Pt 9.701505 16.803499 0.000000 - Pt 11.087434 14.402999 0.000000 - Pt 12.473363 16.803499 0.000000 - Pt 13.859293 14.402999 0.000000 - Pt 15.245222 16.803499 0.000000 - Pt 16.631151 14.402999 0.000000 - Pt 18.017080 16.803499 0.000000 - Pt 19.403009 14.402999 0.000000 - Pt 20.788939 16.803499 0.000000 - Pt 22.174868 14.402999 0.000000 - Pt 23.560799 16.803499 0.000000 - Pt 24.946728 14.402999 0.000000 - Pt 26.332657 16.803499 0.000000 - Pt 27.718584 14.402999 0.000000 - Pt 29.104515 16.803499 0.000000 - Pt 30.490444 14.402999 0.000000 - Pt 31.876373 16.803499 0.000000 - Pt 0.000000 19.203999 0.000000 - Pt 1.385929 21.604498 0.000000 - Pt 2.771859 19.203999 0.000000 - Pt 4.157788 21.604498 0.000000 - Pt 5.543717 19.203999 0.000000 - Pt 6.929646 21.604498 0.000000 - Pt 8.315576 19.203999 0.000000 - Pt 9.701505 21.604498 0.000000 - Pt 11.087434 19.203999 0.000000 - Pt 12.473363 21.604498 0.000000 - Pt 13.859293 19.203999 0.000000 - Pt 15.245222 21.604498 0.000000 - Pt 16.631151 19.203999 0.000000 - Pt 18.017080 21.604498 0.000000 - Pt 19.403009 19.203999 0.000000 - Pt 20.788939 21.604498 0.000000 - Pt 22.174868 19.203999 0.000000 - Pt 23.560799 21.604498 0.000000 - Pt 24.946728 19.203999 0.000000 - Pt 26.332657 21.604498 0.000000 - Pt 27.718584 19.203999 0.000000 - Pt 29.104515 21.604498 0.000000 - Pt 30.490444 19.203999 0.000000 - Pt 31.876373 21.604498 0.000000 - Pt 0.000000 24.004997 0.000000 - Pt 1.385929 26.405499 0.000000 - Pt 2.771859 24.004997 0.000000 - Pt 4.157788 26.405499 0.000000 - Pt 5.543717 24.004997 0.000000 - Pt 6.929646 26.405499 0.000000 - Pt 8.315576 24.004997 0.000000 - Pt 9.701505 26.405499 0.000000 - Pt 11.087434 24.004997 0.000000 - Pt 12.473363 26.405499 0.000000 - Pt 13.859293 24.004997 0.000000 - Pt 15.245222 26.405499 0.000000 - Pt 16.631151 24.004997 0.000000 - Pt 18.017080 26.405499 0.000000 - Pt 19.403009 24.004997 0.000000 - Pt 20.788939 26.405499 0.000000 - Pt 22.174868 24.004997 0.000000 - Pt 23.560799 26.405499 0.000000 - Pt 24.946728 24.004997 0.000000 - Pt 26.332657 26.405499 0.000000 - Pt 27.718584 24.004997 0.000000 - Pt 29.104515 26.405499 0.000000 - Pt 30.490444 24.004997 0.000000 - Pt 31.876373 26.405499 0.000000 - Pt 1.385929 0.800167 2.263213 - Pt 0.000000 3.200666 2.263213 - Pt 4.157788 0.800167 2.263213 - Pt 2.771859 3.200666 2.263213 - Pt 6.929646 0.800167 2.263213 - Pt 5.543717 3.200666 2.263213 - Pt 9.701505 0.800167 2.263213 - Pt 8.315576 3.200666 2.263213 - Pt 12.473363 0.800167 2.263213 - Pt 11.087434 3.200666 2.263213 - Pt 15.245222 0.800167 2.263213 - Pt 13.859293 3.200666 2.263213 - Pt 18.017080 0.800167 2.263213 - Pt 16.631151 3.200666 2.263213 - Pt 20.788939 0.800167 2.263213 - Pt 19.403009 3.200666 2.263213 - Pt 23.560799 0.800167 2.263213 - Pt 22.174868 3.200666 2.263213 - Pt 26.332657 0.800167 2.263213 - Pt 24.946728 3.200666 2.263213 - Pt 29.104515 0.800167 2.263213 - Pt 27.718584 3.200666 2.263213 - Pt 31.876373 0.800167 2.263213 - Pt 30.490444 3.200666 2.263213 - Pt 1.385929 5.601166 2.263213 - Pt 0.000000 8.001666 2.263213 - Pt 4.157788 5.601166 2.263213 - Pt 2.771859 8.001666 2.263213 - Pt 6.929646 5.601166 2.263213 - Pt 5.543717 8.001666 2.263213 - Pt 9.701505 5.601166 2.263213 - Pt 8.315576 8.001666 2.263213 - Pt 12.473363 5.601166 2.263213 - Pt 11.087434 8.001666 2.263213 - Pt 15.245222 5.601166 2.263213 - Pt 13.859293 8.001666 2.263213 - Pt 18.017080 5.601166 2.263213 - Pt 16.631151 8.001666 2.263213 - Pt 20.788939 5.601166 2.263213 - Pt 19.403009 8.001666 2.263213 - Pt 23.560799 5.601166 2.263213 - Pt 22.174868 8.001666 2.263213 - Pt 26.332657 5.601166 2.263213 - Pt 24.946728 8.001666 2.263213 - Pt 29.104515 5.601166 2.263213 - Pt 27.718584 8.001666 2.263213 - Pt 31.876373 5.601166 2.263213 - Pt 30.490444 8.001666 2.263213 - Pt 1.385929 10.402166 2.263213 - Pt 0.000000 12.802666 2.263213 - Pt 4.157788 10.402166 2.263213 - Pt 2.771859 12.802666 2.263213 - Pt 6.929646 10.402166 2.263213 - Pt 5.543717 12.802666 2.263213 - Pt 9.701505 10.402166 2.263213 - Pt 8.315576 12.802666 2.263213 - Pt 12.473363 10.402166 2.263213 - Pt 11.087434 12.802666 2.263213 - Pt 15.245222 10.402166 2.263213 - Pt 13.859293 12.802666 2.263213 - Pt 18.017080 10.402166 2.263213 - Pt 16.631151 12.802666 2.263213 - Pt 20.788939 10.402166 2.263213 - Pt 19.403009 12.802666 2.263213 - Pt 23.560799 10.402166 2.263213 - Pt 22.174868 12.802666 2.263213 - Pt 26.332657 10.402166 2.263213 - Pt 24.946728 12.802666 2.263213 - Pt 29.104515 10.402166 2.263213 - Pt 27.718584 12.802666 2.263213 - Pt 31.876373 10.402166 2.263213 - Pt 30.490444 12.802666 2.263213 - Pt 1.385929 15.203165 2.263213 - Pt 0.000000 17.603664 2.263213 - Pt 4.157788 15.203165 2.263213 - Pt 2.771859 17.603664 2.263213 - Pt 6.929646 15.203165 2.263213 - Pt 5.543717 17.603664 2.263213 - Pt 9.701505 15.203165 2.263213 - Pt 8.315576 17.603664 2.263213 - Pt 12.473363 15.203165 2.263213 - Pt 11.087434 17.603664 2.263213 - Pt 15.245222 15.203165 2.263213 - Pt 13.859293 17.603664 2.263213 - Pt 18.017080 15.203165 2.263213 - Pt 16.631151 17.603664 2.263213 - Pt 20.788939 15.203165 2.263213 - Pt 19.403009 17.603664 2.263213 - Pt 23.560799 15.203165 2.263213 - Pt 22.174868 17.603664 2.263213 - Pt 26.332657 15.203165 2.263213 - Pt 24.946728 17.603664 2.263213 - Pt 29.104515 15.203165 2.263213 - Pt 27.718584 17.603664 2.263213 - Pt 31.876373 15.203165 2.263213 - Pt 30.490444 17.603664 2.263213 - Pt 1.385929 20.004166 2.263213 - Pt 0.000000 22.404665 2.263213 - Pt 4.157788 20.004166 2.263213 - Pt 2.771859 22.404665 2.263213 - Pt 6.929646 20.004166 2.263213 - Pt 5.543717 22.404665 2.263213 - Pt 9.701505 20.004166 2.263213 - Pt 8.315576 22.404665 2.263213 - Pt 12.473363 20.004166 2.263213 - Pt 11.087434 22.404665 2.263213 - Pt 15.245222 20.004166 2.263213 - Pt 13.859293 22.404665 2.263213 - Pt 18.017080 20.004166 2.263213 - Pt 16.631151 22.404665 2.263213 - Pt 20.788939 20.004166 2.263213 - Pt 19.403009 22.404665 2.263213 - Pt 23.560799 20.004166 2.263213 - Pt 22.174868 22.404665 2.263213 - Pt 26.332657 20.004166 2.263213 - Pt 24.946728 22.404665 2.263213 - Pt 29.104515 20.004166 2.263213 - Pt 27.718584 22.404665 2.263213 - Pt 31.876373 20.004166 2.263213 - Pt 30.490444 22.404665 2.263213 - Pt 1.385929 24.805164 2.263213 - Pt 0.000000 27.205664 2.263213 - Pt 4.157788 24.805164 2.263213 - Pt 2.771859 27.205664 2.263213 - Pt 6.929646 24.805164 2.263213 - Pt 5.543717 27.205664 2.263213 - Pt 9.701505 24.805164 2.263213 - Pt 8.315576 27.205664 2.263213 - Pt 12.473363 24.805164 2.263213 - Pt 11.087434 27.205664 2.263213 - Pt 15.245222 24.805164 2.263213 - Pt 13.859293 27.205664 2.263213 - Pt 18.017080 24.805164 2.263213 - Pt 16.631151 27.205664 2.263213 - Pt 20.788939 24.805164 2.263213 - Pt 19.403009 27.205664 2.263213 - Pt 23.560799 24.805164 2.263213 - Pt 22.174868 27.205664 2.263213 - Pt 26.332657 24.805164 2.263213 - Pt 24.946728 27.205664 2.263213 - Pt 29.104515 24.805164 2.263213 - Pt 27.718584 27.205664 2.263213 - Pt 31.876373 24.805164 2.263213 - Pt 30.490444 27.205664 2.263213 - Pt 0.000000 1.600333 4.526426 - Pt 1.385929 -0.800167 4.526426 - Pt 2.771859 1.600333 4.526426 - Pt 4.157788 -0.800167 4.526426 - Pt 5.543717 1.600333 4.526426 - Pt 6.929646 -0.800167 4.526426 - Pt 8.315576 1.600333 4.526426 - Pt 9.701505 -0.800167 4.526426 - Pt 11.087434 1.600333 4.526426 - Pt 12.473363 -0.800167 4.526426 - Pt 13.859293 1.600333 4.526426 - Pt 15.245222 -0.800167 4.526426 - Pt 16.631151 1.600333 4.526426 - Pt 18.017080 -0.800167 4.526426 - Pt 19.403009 1.600333 4.526426 - Pt 20.788939 -0.800167 4.526426 - Pt 22.174868 1.600333 4.526426 - Pt 23.560799 -0.800167 4.526426 - Pt 24.946728 1.600333 4.526426 - Pt 26.332657 -0.800167 4.526426 - Pt 27.718584 1.600333 4.526426 - Pt 29.104515 -0.800167 4.526426 - Pt 30.490444 1.600333 4.526426 - Pt 31.876373 -0.800167 4.526426 - Pt 0.000000 6.401333 4.526426 - Pt 1.385929 4.000833 4.526426 - Pt 2.771859 6.401333 4.526426 - Pt 4.157788 4.000833 4.526426 - Pt 5.543717 6.401333 4.526426 - Pt 6.929646 4.000833 4.526426 - Pt 8.315576 6.401333 4.526426 - Pt 9.701505 4.000833 4.526426 - Pt 11.087434 6.401333 4.526426 - Pt 12.473363 4.000833 4.526426 - Pt 13.859293 6.401333 4.526426 - Pt 15.245222 4.000833 4.526426 - Pt 16.631151 6.401333 4.526426 - Pt 18.017080 4.000833 4.526426 - Pt 19.403009 6.401333 4.526426 - Pt 20.788939 4.000833 4.526426 - Pt 22.174868 6.401333 4.526426 - Pt 23.560799 4.000833 4.526426 - Pt 24.946728 6.401333 4.526426 - Pt 26.332657 4.000833 4.526426 - Pt 27.718584 6.401333 4.526426 - Pt 29.104515 4.000833 4.526426 - Pt 30.490444 6.401333 4.526426 - Pt 31.876373 4.000833 4.526426 - Pt 0.000000 11.202332 4.526426 - Pt 1.385929 8.801833 4.526426 - Pt 2.771859 11.202332 4.526426 - Pt 4.157788 8.801833 4.526426 - Pt 5.543717 11.202332 4.526426 - Pt 6.929646 8.801833 4.526426 - Pt 8.315576 11.202332 4.526426 - Pt 9.701505 8.801833 4.526426 - Pt 11.087434 11.202332 4.526426 - Pt 12.473363 8.801833 4.526426 - Pt 13.859293 11.202332 4.526426 - Pt 15.245222 8.801833 4.526426 - Pt 16.631151 11.202332 4.526426 - Pt 18.017080 8.801833 4.526426 - Pt 19.403009 11.202332 4.526426 - Pt 20.788939 8.801833 4.526426 - Pt 22.174868 11.202332 4.526426 - Pt 23.560799 8.801833 4.526426 - Pt 24.946728 11.202332 4.526426 - Pt 26.332657 8.801833 4.526426 - Pt 27.718584 11.202332 4.526426 - Pt 29.104515 8.801833 4.526426 - Pt 30.490444 11.202332 4.526426 - Pt 31.876373 8.801833 4.526426 - Pt 0.000000 16.003332 4.526426 - Pt 1.385929 13.602832 4.526426 - Pt 2.771859 16.003332 4.526426 - Pt 4.157788 13.602832 4.526426 - Pt 5.543717 16.003332 4.526426 - Pt 6.929646 13.602832 4.526426 - Pt 8.315576 16.003332 4.526426 - Pt 9.701505 13.602832 4.526426 - Pt 11.087434 16.003332 4.526426 - Pt 12.473363 13.602832 4.526426 - Pt 13.859293 16.003332 4.526426 - Pt 15.245222 13.602832 4.526426 - Pt 16.631151 16.003332 4.526426 - Pt 18.017080 13.602832 4.526426 - Pt 19.403009 16.003332 4.526426 - Pt 20.788939 13.602832 4.526426 - Pt 22.174868 16.003332 4.526426 - Pt 23.560799 13.602832 4.526426 - Pt 24.946728 16.003332 4.526426 - Pt 26.332657 13.602832 4.526426 - Pt 27.718584 16.003332 4.526426 - Pt 29.104515 13.602832 4.526426 - Pt 30.490444 16.003332 4.526426 - Pt 31.876373 13.602832 4.526426 - Pt 0.000000 20.804333 4.526426 - Pt 1.385929 18.403831 4.526426 - Pt 2.771859 20.804333 4.526426 - Pt 4.157788 18.403831 4.526426 - Pt 5.543717 20.804333 4.526426 - Pt 6.929646 18.403831 4.526426 - Pt 8.315576 20.804333 4.526426 - Pt 9.701505 18.403831 4.526426 - Pt 11.087434 20.804333 4.526426 - Pt 12.473363 18.403831 4.526426 - Pt 13.859293 20.804333 4.526426 - Pt 15.245222 18.403831 4.526426 - Pt 16.631151 20.804333 4.526426 - Pt 18.017080 18.403831 4.526426 - Pt 19.403009 20.804333 4.526426 - Pt 20.788939 18.403831 4.526426 - Pt 22.174868 20.804333 4.526426 - Pt 23.560799 18.403831 4.526426 - Pt 24.946728 20.804333 4.526426 - Pt 26.332657 18.403831 4.526426 - Pt 27.718584 20.804333 4.526426 - Pt 29.104515 18.403831 4.526426 - Pt 30.490444 20.804333 4.526426 - Pt 31.876373 18.403831 4.526426 - Pt 0.000000 25.605331 4.526426 - Pt 1.385929 23.204830 4.526426 - Pt 2.771859 25.605331 4.526426 - Pt 4.157788 23.204830 4.526426 - Pt 5.543717 25.605331 4.526426 - Pt 6.929646 23.204830 4.526426 - Pt 8.315576 25.605331 4.526426 - Pt 9.701505 23.204830 4.526426 - Pt 11.087434 25.605331 4.526426 - Pt 12.473363 23.204830 4.526426 - Pt 13.859293 25.605331 4.526426 - Pt 15.245222 23.204830 4.526426 - Pt 16.631151 25.605331 4.526426 - Pt 18.017080 23.204830 4.526426 - Pt 19.403009 25.605331 4.526426 - Pt 20.788939 23.204830 4.526426 - Pt 22.174868 25.605331 4.526426 - Pt 23.560799 23.204830 4.526426 - Pt 24.946728 25.605331 4.526426 - Pt 26.332657 23.204830 4.526426 - Pt 27.718584 25.605331 4.526426 - Pt 29.104515 23.204830 4.526426 - Pt 30.490444 25.605331 4.526426 - Pt 31.876373 23.204830 4.526426 - Pt 0.000000 0.000000 6.789640 - Pt 1.385929 2.400500 6.789640 - Pt 2.771859 0.000000 6.789640 - Pt 4.157788 2.400500 6.789640 - Pt 5.543717 0.000000 6.789640 - Pt 6.929646 2.400500 6.789640 - Pt 8.315576 0.000000 6.789640 - Pt 9.701505 2.400500 6.789640 - Pt 11.087434 0.000000 6.789640 - Pt 12.473363 2.400500 6.789640 - Pt 13.859293 0.000000 6.789640 - Pt 15.245222 2.400500 6.789640 - Pt 16.631151 0.000000 6.789640 - Pt 18.017080 2.400500 6.789640 - Pt 19.403009 0.000000 6.789640 - Pt 20.788939 2.400500 6.789640 - Pt 22.174868 0.000000 6.789640 - Pt 23.560799 2.400500 6.789640 - Pt 24.946728 0.000000 6.789640 - Pt 26.332657 2.400500 6.789640 - Pt 27.718584 0.000000 6.789640 - Pt 29.104515 2.400500 6.789640 - Pt 30.490444 0.000000 6.789640 - Pt 31.876373 2.400500 6.789640 - Pt 0.000000 4.801000 6.789640 - Pt 1.385929 7.201499 6.789640 - Pt 2.771859 4.801000 6.789640 - Pt 4.157788 7.201499 6.789640 - Pt 5.543717 4.801000 6.789640 - Pt 6.929646 7.201499 6.789640 - Pt 8.315576 4.801000 6.789640 - Pt 9.701505 7.201499 6.789640 - Pt 11.087434 4.801000 6.789640 - Pt 12.473363 7.201499 6.789640 - Pt 13.859293 4.801000 6.789640 - Pt 15.245222 7.201499 6.789640 - Pt 16.631151 4.801000 6.789640 - Pt 18.017080 7.201499 6.789640 - Pt 19.403009 4.801000 6.789640 - Pt 20.788939 7.201499 6.789640 - Pt 22.174868 4.801000 6.789640 - Pt 23.560799 7.201499 6.789640 - Pt 24.946728 4.801000 6.789640 - Pt 26.332657 7.201499 6.789640 - Pt 27.718584 4.801000 6.789640 - Pt 29.104515 7.201499 6.789640 - Pt 30.490444 4.801000 6.789640 - Pt 31.876373 7.201499 6.789640 - Pt 0.000000 9.601999 6.789640 - Pt 1.385929 12.002499 6.789640 - Pt 2.771859 9.601999 6.789640 - Pt 4.157788 12.002499 6.789640 - Pt 5.543717 9.601999 6.789640 - Pt 6.929646 12.002499 6.789640 - Pt 8.315576 9.601999 6.789640 - Pt 9.701505 12.002499 6.789640 - Pt 11.087434 9.601999 6.789640 - Pt 12.473363 12.002499 6.789640 - Pt 13.859293 9.601999 6.789640 - Pt 15.245222 12.002499 6.789640 - Pt 16.631151 9.601999 6.789640 - Pt 18.017080 12.002499 6.789640 - Pt 19.403009 9.601999 6.789640 - Pt 20.788939 12.002499 6.789640 - Pt 22.174868 9.601999 6.789640 - Pt 23.560799 12.002499 6.789640 - Pt 24.946728 9.601999 6.789640 - Pt 26.332657 12.002499 6.789640 - Pt 27.718584 9.601999 6.789640 - Pt 29.104515 12.002499 6.789640 - Pt 30.490444 9.601999 6.789640 - Pt 31.876373 12.002499 6.789640 - Pt 0.000000 14.402999 6.789640 - Pt 1.385929 16.803499 6.789640 - Pt 2.771859 14.402999 6.789640 - Pt 4.157788 16.803499 6.789640 - Pt 5.543717 14.402999 6.789640 - Pt 6.929646 16.803499 6.789640 - Pt 8.315576 14.402999 6.789640 - Pt 9.701505 16.803499 6.789640 - Pt 11.087434 14.402999 6.789640 - Pt 12.473363 16.803499 6.789640 - Pt 13.859293 14.402999 6.789640 - Pt 15.245222 16.803499 6.789640 - Pt 16.631151 14.402999 6.789640 - Pt 18.017080 16.803499 6.789640 - Pt 19.403009 14.402999 6.789640 - Pt 20.788939 16.803499 6.789640 - Pt 22.174868 14.402999 6.789640 - Pt 23.560799 16.803499 6.789640 - Pt 24.946728 14.402999 6.789640 - Pt 26.332657 16.803499 6.789640 - Pt 27.718584 14.402999 6.789640 - Pt 29.104515 16.803499 6.789640 - Pt 30.490444 14.402999 6.789640 - Pt 31.876373 16.803499 6.789640 - Pt 0.000000 19.203999 6.789640 - Pt 1.385929 21.604498 6.789640 - Pt 2.771859 19.203999 6.789640 - Pt 4.157788 21.604498 6.789640 - Pt 5.543717 19.203999 6.789640 - Pt 6.929646 21.604498 6.789640 - Pt 8.315576 19.203999 6.789640 - Pt 9.701505 21.604498 6.789640 - Pt 11.087434 19.203999 6.789640 - Pt 12.473363 21.604498 6.789640 - Pt 13.859293 19.203999 6.789640 - Pt 15.245222 21.604498 6.789640 - Pt 16.631151 19.203999 6.789640 - Pt 18.017080 21.604498 6.789640 - Pt 19.403009 19.203999 6.789640 - Pt 20.788939 21.604498 6.789640 - Pt 22.174868 19.203999 6.789640 - Pt 23.560799 21.604498 6.789640 - Pt 24.946728 19.203999 6.789640 - Pt 26.332657 21.604498 6.789640 - Pt 27.718584 19.203999 6.789640 - Pt 29.104515 21.604498 6.789640 - Pt 30.490444 19.203999 6.789640 - Pt 31.876373 21.604498 6.789640 - Pt 0.000000 24.004997 6.789640 - Pt 1.385929 26.405499 6.789640 - Pt 2.771859 24.004997 6.789640 - Pt 4.157788 26.405499 6.789640 - Pt 5.543717 24.004997 6.789640 - Pt 6.929646 26.405499 6.789640 - Pt 8.315576 24.004997 6.789640 - Pt 9.701505 26.405499 6.789640 - Pt 11.087434 24.004997 6.789640 - Pt 12.473363 26.405499 6.789640 - Pt 13.859293 24.004997 6.789640 - Pt 15.245222 26.405499 6.789640 - Pt 16.631151 24.004997 6.789640 - Pt 18.017080 26.405499 6.789640 - Pt 19.403009 24.004997 6.789640 - Pt 20.788939 26.405499 6.789640 - Pt 22.174868 24.004997 6.789640 - Pt 23.560799 26.405499 6.789640 - Pt 24.946728 24.004997 6.789640 - Pt 26.332657 26.405499 6.789640 - Pt 27.718584 24.004997 6.789640 - Pt 29.104515 26.405499 6.789640 - Pt 30.490444 24.004997 6.789640 - Pt 31.876373 26.405499 6.789640 - O 19.957378 9.601999 9.500000 - H 20.744965 9.070766 9.500000 - H 19.194000 9.036531 9.500000 - O 16.631149 9.601999 9.500000 - H 17.418736 9.070766 9.500000 - H 15.867771 9.036531 9.500000 - O 13.304919 9.601999 9.500000 - H 14.092505 9.070766 9.500000 - H 12.541541 9.036531 9.500000 - O 18.017078 12.002500 9.500000 - H 18.804665 11.471266 9.500000 - H 17.253700 11.437031 9.500000 - O 14.690848 12.002500 9.500000 - H 13.314430 10.589582 9.418873 - O 11.364618 12.002500 9.500000 - H 12.152205 11.471266 9.500000 - H 10.601241 11.437031 9.500000 - O 19.957378 14.402999 9.500000 - H 20.744965 13.871766 9.500000 - H 19.194000 13.837531 9.500000 - O 16.631149 14.402999 9.500000 - H 17.418736 13.871766 9.500000 - H 15.867771 13.837531 9.500000 - O 13.304919 14.402999 9.500000 - H 14.092505 13.871766 9.500000 - H 12.541541 13.837531 9.500000 - O 18.017078 16.803499 9.500000 - H 18.804665 16.272266 9.500000 - O 10.141243 21.540981 12.195313 - H 10.928829 21.009748 12.195313 - H 9.377865 20.975513 12.195313 - O 11.364618 16.803499 9.500000 - H 12.152205 16.272266 9.500000 - H 10.601241 16.238031 9.500000 - O 14.760218 16.858431 9.564967 - H 17.178629 16.286814 9.564966 - H 20.005516 15.382848 9.388158 - H 10.182713 22.459053 12.208541 - H 16.606657 10.660907 9.495722 - O 6.364618 18.803499 9.500000 - H 7.152205 18.272266 9.500000 - H 5.601241 18.238031 9.500000 - H 6.350836 19.947403 9.474522 + Pt 0.000000 0.000000 0.000000 + Pt 1.385929 2.400500 0.000000 + Pt 2.771859 0.000000 0.000000 + Pt 4.157788 2.400500 0.000000 + Pt 5.543717 0.000000 0.000000 + Pt 6.929646 2.400500 0.000000 + Pt 8.315576 0.000000 0.000000 + Pt 9.701505 2.400500 0.000000 + Pt 11.087434 0.000000 0.000000 + Pt 12.473363 2.400500 0.000000 + Pt 13.859293 0.000000 0.000000 + Pt 15.245222 2.400500 0.000000 + Pt 16.631151 0.000000 0.000000 + Pt 18.017080 2.400500 0.000000 + Pt 19.403009 0.000000 0.000000 + Pt 20.788939 2.400500 0.000000 + Pt 22.174868 0.000000 0.000000 + Pt 23.560799 2.400500 0.000000 + Pt 24.946728 0.000000 0.000000 + Pt 26.332657 2.400500 0.000000 + Pt 27.718584 0.000000 0.000000 + Pt 29.104515 2.400500 0.000000 + Pt 30.490444 0.000000 0.000000 + Pt 31.876373 2.400500 0.000000 + Pt 0.000000 4.801000 0.000000 + Pt 1.385929 7.201499 0.000000 + Pt 2.771859 4.801000 0.000000 + Pt 4.157788 7.201499 0.000000 + Pt 5.543717 4.801000 0.000000 + Pt 6.929646 7.201499 0.000000 + Pt 8.315576 4.801000 0.000000 + Pt 9.701505 7.201499 0.000000 + Pt 11.087434 4.801000 0.000000 + Pt 12.473363 7.201499 0.000000 + Pt 13.859293 4.801000 0.000000 + Pt 16.468552 10.021833 0.381877 + Pt 16.631151 4.801000 0.000000 + Pt 18.017080 7.201499 0.000000 + Pt 19.403009 4.801000 0.000000 + Pt 20.788939 7.201499 0.000000 + Pt 22.174868 4.801000 0.000000 + Pt 23.560799 7.201499 0.000000 + Pt 24.946728 4.801000 0.000000 + Pt 26.332657 7.201499 0.000000 + Pt 27.718584 4.801000 0.000000 + Pt 29.104515 7.201499 0.000000 + Pt 30.490444 4.801000 0.000000 + Pt 31.876373 7.201499 0.000000 + Pt 0.000000 9.601999 0.000000 + Pt 1.385929 12.002499 0.000000 + Pt 2.771859 9.601999 0.000000 + Pt 4.157788 12.002499 0.000000 + Pt 5.543717 9.601999 0.000000 + Pt 6.929646 12.002499 0.000000 + Pt 8.315576 9.601999 0.000000 + Pt 9.701505 12.002499 0.000000 + Pt 11.087434 9.601999 0.000000 + Pt 12.473363 12.002499 0.000000 + Pt 13.859293 9.601999 0.000000 + Pt 15.245222 12.002499 0.000000 + Pt 16.631151 9.601999 0.000000 + Pt 18.017080 12.002499 0.000000 + Pt 19.403009 9.601999 0.000000 + Pt 20.788939 12.002499 0.000000 + Pt 22.174868 9.601999 0.000000 + Pt 23.560799 12.002499 0.000000 + Pt 24.946728 9.601999 0.000000 + Pt 26.332657 12.002499 0.000000 + Pt 27.718584 9.601999 0.000000 + Pt 29.104515 12.002499 0.000000 + Pt 30.490444 9.601999 0.000000 + Pt 31.876373 12.002499 0.000000 + Pt 0.000000 14.402999 0.000000 + Pt 1.385929 16.803499 0.000000 + Pt 2.771859 14.402999 0.000000 + Pt 4.157788 16.803499 0.000000 + Pt 5.543717 14.402999 0.000000 + Pt 6.929646 16.803499 0.000000 + Pt 8.315576 14.402999 0.000000 + Pt 9.701505 16.803499 0.000000 + Pt 11.087434 14.402999 0.000000 + Pt 12.473363 16.803499 0.000000 + Pt 13.859293 14.402999 0.000000 + Pt 15.245222 16.803499 0.000000 + Pt 16.631151 14.402999 0.000000 + Pt 18.017080 16.803499 0.000000 + Pt 19.403009 14.402999 0.000000 + Pt 20.788939 16.803499 0.000000 + Pt 22.174868 14.402999 0.000000 + Pt 23.560799 16.803499 0.000000 + Pt 24.946728 14.402999 0.000000 + Pt 26.332657 16.803499 0.000000 + Pt 27.718584 14.402999 0.000000 + Pt 29.104515 16.803499 0.000000 + Pt 30.490444 14.402999 0.000000 + Pt 31.876373 16.803499 0.000000 + Pt 0.000000 19.203999 0.000000 + Pt 1.385929 21.604498 0.000000 + Pt 2.771859 19.203999 0.000000 + Pt 4.157788 21.604498 0.000000 + Pt 5.543717 19.203999 0.000000 + Pt 6.929646 21.604498 0.000000 + Pt 8.315576 19.203999 0.000000 + Pt 9.701505 21.604498 0.000000 + Pt 11.087434 19.203999 0.000000 + Pt 12.473363 21.604498 0.000000 + Pt 13.859293 19.203999 0.000000 + Pt 15.245222 21.604498 0.000000 + Pt 16.631151 19.203999 0.000000 + Pt 18.017080 21.604498 0.000000 + Pt 19.403009 19.203999 0.000000 + Pt 20.788939 21.604498 0.000000 + Pt 22.174868 19.203999 0.000000 + Pt 23.560799 21.604498 0.000000 + Pt 24.946728 19.203999 0.000000 + Pt 26.332657 21.604498 0.000000 + Pt 27.718584 19.203999 0.000000 + Pt 29.104515 21.604498 0.000000 + Pt 30.490444 19.203999 0.000000 + Pt 31.876373 21.604498 0.000000 + Pt 0.000000 24.004997 0.000000 + Pt 1.385929 26.405499 0.000000 + Pt 2.771859 24.004997 0.000000 + Pt 4.157788 26.405499 0.000000 + Pt 5.543717 24.004997 0.000000 + Pt 6.929646 26.405499 0.000000 + Pt 8.315576 24.004997 0.000000 + Pt 9.701505 26.405499 0.000000 + Pt 11.087434 24.004997 0.000000 + Pt 12.473363 26.405499 0.000000 + Pt 13.859293 24.004997 0.000000 + Pt 15.245222 26.405499 0.000000 + Pt 16.631151 24.004997 0.000000 + Pt 18.017080 26.405499 0.000000 + Pt 19.403009 24.004997 0.000000 + Pt 20.788939 26.405499 0.000000 + Pt 22.174868 24.004997 0.000000 + Pt 23.560799 26.405499 0.000000 + Pt 24.946728 24.004997 0.000000 + Pt 26.332657 26.405499 0.000000 + Pt 27.718584 24.004997 0.000000 + Pt 29.104515 26.405499 0.000000 + Pt 30.490444 24.004997 0.000000 + Pt 31.876373 26.405499 0.000000 + Pt 1.385929 0.800167 2.263213 + Pt 0.000000 3.200666 2.263213 + Pt 4.157788 0.800167 2.263213 + Pt 2.771859 3.200666 2.263213 + Pt 6.929646 0.800167 2.263213 + Pt 5.543717 3.200666 2.263213 + Pt 9.701505 0.800167 2.263213 + Pt 8.315576 3.200666 2.263213 + Pt 12.473363 0.800167 2.263213 + Pt 11.087434 3.200666 2.263213 + Pt 15.245222 0.800167 2.263213 + Pt 13.859293 3.200666 2.263213 + Pt 18.017080 0.800167 2.263213 + Pt 16.631151 3.200666 2.263213 + Pt 20.788939 0.800167 2.263213 + Pt 19.403009 3.200666 2.263213 + Pt 23.560799 0.800167 2.263213 + Pt 22.174868 3.200666 2.263213 + Pt 26.332657 0.800167 2.263213 + Pt 24.946728 3.200666 2.263213 + Pt 29.104515 0.800167 2.263213 + Pt 27.718584 3.200666 2.263213 + Pt 31.876373 0.800167 2.263213 + Pt 30.490444 3.200666 2.263213 + Pt 1.385929 5.601166 2.263213 + Pt 0.000000 8.001666 2.263213 + Pt 4.157788 5.601166 2.263213 + Pt 2.771859 8.001666 2.263213 + Pt 6.929646 5.601166 2.263213 + Pt 5.543717 8.001666 2.263213 + Pt 9.701505 5.601166 2.263213 + Pt 8.315576 8.001666 2.263213 + Pt 12.473363 5.601166 2.263213 + Pt 11.087434 8.001666 2.263213 + Pt 15.245222 5.601166 2.263213 + Pt 13.859293 8.001666 2.263213 + Pt 18.017080 5.601166 2.263213 + Pt 16.631151 8.001666 2.263213 + Pt 20.788939 5.601166 2.263213 + Pt 19.403009 8.001666 2.263213 + Pt 23.560799 5.601166 2.263213 + Pt 22.174868 8.001666 2.263213 + Pt 26.332657 5.601166 2.263213 + Pt 24.946728 8.001666 2.263213 + Pt 29.104515 5.601166 2.263213 + Pt 27.718584 8.001666 2.263213 + Pt 31.876373 5.601166 2.263213 + Pt 30.490444 8.001666 2.263213 + Pt 1.385929 10.402166 2.263213 + Pt 0.000000 12.802666 2.263213 + Pt 4.157788 10.402166 2.263213 + Pt 2.771859 12.802666 2.263213 + Pt 6.929646 10.402166 2.263213 + Pt 5.543717 12.802666 2.263213 + Pt 9.701505 10.402166 2.263213 + Pt 8.315576 12.802666 2.263213 + Pt 12.473363 10.402166 2.263213 + Pt 11.087434 12.802666 2.263213 + Pt 15.245222 10.402166 2.263213 + Pt 13.859293 12.802666 2.263213 + Pt 18.017080 10.402166 2.263213 + Pt 16.631151 12.802666 2.263213 + Pt 20.788939 10.402166 2.263213 + Pt 19.403009 12.802666 2.263213 + Pt 23.560799 10.402166 2.263213 + Pt 22.174868 12.802666 2.263213 + Pt 26.332657 10.402166 2.263213 + Pt 24.946728 12.802666 2.263213 + Pt 29.104515 10.402166 2.263213 + Pt 27.718584 12.802666 2.263213 + Pt 31.876373 10.402166 2.263213 + Pt 30.490444 12.802666 2.263213 + Pt 1.385929 15.203165 2.263213 + Pt 0.000000 17.603664 2.263213 + Pt 4.157788 15.203165 2.263213 + Pt 2.771859 17.603664 2.263213 + Pt 6.929646 15.203165 2.263213 + Pt 5.543717 17.603664 2.263213 + Pt 9.701505 15.203165 2.263213 + Pt 8.315576 17.603664 2.263213 + Pt 12.473363 15.203165 2.263213 + Pt 11.087434 17.603664 2.263213 + Pt 15.245222 15.203165 2.263213 + Pt 13.859293 17.603664 2.263213 + Pt 18.017080 15.203165 2.263213 + Pt 16.631151 17.603664 2.263213 + Pt 20.788939 15.203165 2.263213 + Pt 19.403009 17.603664 2.263213 + Pt 23.560799 15.203165 2.263213 + Pt 22.174868 17.603664 2.263213 + Pt 26.332657 15.203165 2.263213 + Pt 24.946728 17.603664 2.263213 + Pt 29.104515 15.203165 2.263213 + Pt 27.718584 17.603664 2.263213 + Pt 31.876373 15.203165 2.263213 + Pt 30.490444 17.603664 2.263213 + Pt 1.385929 20.004166 2.263213 + Pt 0.000000 22.404665 2.263213 + Pt 4.157788 20.004166 2.263213 + Pt 2.771859 22.404665 2.263213 + Pt 6.929646 20.004166 2.263213 + Pt 5.543717 22.404665 2.263213 + Pt 9.701505 20.004166 2.263213 + Pt 8.315576 22.404665 2.263213 + Pt 12.473363 20.004166 2.263213 + Pt 11.087434 22.404665 2.263213 + Pt 15.245222 20.004166 2.263213 + Pt 13.859293 22.404665 2.263213 + Pt 18.017080 20.004166 2.263213 + Pt 16.631151 22.404665 2.263213 + Pt 20.788939 20.004166 2.263213 + Pt 19.403009 22.404665 2.263213 + Pt 23.560799 20.004166 2.263213 + Pt 22.174868 22.404665 2.263213 + Pt 26.332657 20.004166 2.263213 + Pt 24.946728 22.404665 2.263213 + Pt 29.104515 20.004166 2.263213 + Pt 27.718584 22.404665 2.263213 + Pt 31.876373 20.004166 2.263213 + Pt 30.490444 22.404665 2.263213 + Pt 1.385929 24.805164 2.263213 + Pt 0.000000 27.205664 2.263213 + Pt 4.157788 24.805164 2.263213 + Pt 2.771859 27.205664 2.263213 + Pt 6.929646 24.805164 2.263213 + Pt 5.543717 27.205664 2.263213 + Pt 9.701505 24.805164 2.263213 + Pt 8.315576 27.205664 2.263213 + Pt 12.473363 24.805164 2.263213 + Pt 11.087434 27.205664 2.263213 + Pt 15.245222 24.805164 2.263213 + Pt 13.859293 27.205664 2.263213 + Pt 18.017080 24.805164 2.263213 + Pt 16.631151 27.205664 2.263213 + Pt 20.788939 24.805164 2.263213 + Pt 19.403009 27.205664 2.263213 + Pt 23.560799 24.805164 2.263213 + Pt 22.174868 27.205664 2.263213 + Pt 26.332657 24.805164 2.263213 + Pt 24.946728 27.205664 2.263213 + Pt 29.104515 24.805164 2.263213 + Pt 27.718584 27.205664 2.263213 + Pt 31.876373 24.805164 2.263213 + Pt 30.490444 27.205664 2.263213 + Pt 0.000000 1.600333 4.526426 + Pt 1.385929 -0.800167 4.526426 + Pt 2.771859 1.600333 4.526426 + Pt 4.157788 -0.800167 4.526426 + Pt 5.543717 1.600333 4.526426 + Pt 6.929646 -0.800167 4.526426 + Pt 8.315576 1.600333 4.526426 + Pt 9.701505 -0.800167 4.526426 + Pt 11.087434 1.600333 4.526426 + Pt 12.473363 -0.800167 4.526426 + Pt 13.859293 1.600333 4.526426 + Pt 15.245222 -0.800167 4.526426 + Pt 16.631151 1.600333 4.526426 + Pt 18.017080 -0.800167 4.526426 + Pt 19.403009 1.600333 4.526426 + Pt 20.788939 -0.800167 4.526426 + Pt 22.174868 1.600333 4.526426 + Pt 23.560799 -0.800167 4.526426 + Pt 24.946728 1.600333 4.526426 + Pt 26.332657 -0.800167 4.526426 + Pt 27.718584 1.600333 4.526426 + Pt 29.104515 -0.800167 4.526426 + Pt 30.490444 1.600333 4.526426 + Pt 31.876373 -0.800167 4.526426 + Pt 0.000000 6.401333 4.526426 + Pt 1.385929 4.000833 4.526426 + Pt 2.771859 6.401333 4.526426 + Pt 4.157788 4.000833 4.526426 + Pt 5.543717 6.401333 4.526426 + Pt 6.929646 4.000833 4.526426 + Pt 8.315576 6.401333 4.526426 + Pt 9.701505 4.000833 4.526426 + Pt 11.087434 6.401333 4.526426 + Pt 12.473363 4.000833 4.526426 + Pt 13.859293 6.401333 4.526426 + Pt 15.245222 4.000833 4.526426 + Pt 16.631151 6.401333 4.526426 + Pt 18.017080 4.000833 4.526426 + Pt 19.403009 6.401333 4.526426 + Pt 20.788939 4.000833 4.526426 + Pt 22.174868 6.401333 4.526426 + Pt 23.560799 4.000833 4.526426 + Pt 24.946728 6.401333 4.526426 + Pt 26.332657 4.000833 4.526426 + Pt 27.718584 6.401333 4.526426 + Pt 29.104515 4.000833 4.526426 + Pt 30.490444 6.401333 4.526426 + Pt 31.876373 4.000833 4.526426 + Pt 0.000000 11.202332 4.526426 + Pt 1.385929 8.801833 4.526426 + Pt 2.771859 11.202332 4.526426 + Pt 4.157788 8.801833 4.526426 + Pt 5.543717 11.202332 4.526426 + Pt 6.929646 8.801833 4.526426 + Pt 8.315576 11.202332 4.526426 + Pt 9.701505 8.801833 4.526426 + Pt 11.087434 11.202332 4.526426 + Pt 12.473363 8.801833 4.526426 + Pt 13.859293 11.202332 4.526426 + Pt 15.245222 8.801833 4.526426 + Pt 16.631151 11.202332 4.526426 + Pt 18.017080 8.801833 4.526426 + Pt 19.403009 11.202332 4.526426 + Pt 20.788939 8.801833 4.526426 + Pt 22.174868 11.202332 4.526426 + Pt 23.560799 8.801833 4.526426 + Pt 24.946728 11.202332 4.526426 + Pt 26.332657 8.801833 4.526426 + Pt 27.718584 11.202332 4.526426 + Pt 29.104515 8.801833 4.526426 + Pt 30.490444 11.202332 4.526426 + Pt 31.876373 8.801833 4.526426 + Pt 0.000000 16.003332 4.526426 + Pt 1.385929 13.602832 4.526426 + Pt 2.771859 16.003332 4.526426 + Pt 4.157788 13.602832 4.526426 + Pt 5.543717 16.003332 4.526426 + Pt 6.929646 13.602832 4.526426 + Pt 8.315576 16.003332 4.526426 + Pt 9.701505 13.602832 4.526426 + Pt 11.087434 16.003332 4.526426 + Pt 12.473363 13.602832 4.526426 + Pt 13.859293 16.003332 4.526426 + Pt 15.245222 13.602832 4.526426 + Pt 16.631151 16.003332 4.526426 + Pt 18.017080 13.602832 4.526426 + Pt 19.403009 16.003332 4.526426 + Pt 20.788939 13.602832 4.526426 + Pt 22.174868 16.003332 4.526426 + Pt 23.560799 13.602832 4.526426 + Pt 24.946728 16.003332 4.526426 + Pt 26.332657 13.602832 4.526426 + Pt 27.718584 16.003332 4.526426 + Pt 29.104515 13.602832 4.526426 + Pt 30.490444 16.003332 4.526426 + Pt 31.876373 13.602832 4.526426 + Pt 0.000000 20.804333 4.526426 + Pt 1.385929 18.403831 4.526426 + Pt 2.771859 20.804333 4.526426 + Pt 4.157788 18.403831 4.526426 + Pt 5.543717 20.804333 4.526426 + Pt 6.929646 18.403831 4.526426 + Pt 8.315576 20.804333 4.526426 + Pt 9.701505 18.403831 4.526426 + Pt 11.087434 20.804333 4.526426 + Pt 12.473363 18.403831 4.526426 + Pt 13.859293 20.804333 4.526426 + Pt 15.245222 18.403831 4.526426 + Pt 16.631151 20.804333 4.526426 + Pt 18.017080 18.403831 4.526426 + Pt 19.403009 20.804333 4.526426 + Pt 20.788939 18.403831 4.526426 + Pt 22.174868 20.804333 4.526426 + Pt 23.560799 18.403831 4.526426 + Pt 24.946728 20.804333 4.526426 + Pt 26.332657 18.403831 4.526426 + Pt 27.718584 20.804333 4.526426 + Pt 29.104515 18.403831 4.526426 + Pt 30.490444 20.804333 4.526426 + Pt 31.876373 18.403831 4.526426 + Pt 0.000000 25.605331 4.526426 + Pt 1.385929 23.204830 4.526426 + Pt 2.771859 25.605331 4.526426 + Pt 4.157788 23.204830 4.526426 + Pt 5.543717 25.605331 4.526426 + Pt 6.929646 23.204830 4.526426 + Pt 8.315576 25.605331 4.526426 + Pt 9.701505 23.204830 4.526426 + Pt 11.087434 25.605331 4.526426 + Pt 12.473363 23.204830 4.526426 + Pt 13.859293 25.605331 4.526426 + Pt 15.245222 23.204830 4.526426 + Pt 16.631151 25.605331 4.526426 + Pt 18.017080 23.204830 4.526426 + Pt 19.403009 25.605331 4.526426 + Pt 20.788939 23.204830 4.526426 + Pt 22.174868 25.605331 4.526426 + Pt 23.560799 23.204830 4.526426 + Pt 24.946728 25.605331 4.526426 + Pt 26.332657 23.204830 4.526426 + Pt 27.718584 25.605331 4.526426 + Pt 29.104515 23.204830 4.526426 + Pt 30.490444 25.605331 4.526426 + Pt 31.876373 23.204830 4.526426 + Pt 0.000000 0.000000 6.789640 + Pt 1.385929 2.400500 6.789640 + Pt 2.771859 0.000000 6.789640 + Pt 4.157788 2.400500 6.789640 + Pt 5.543717 0.000000 6.789640 + Pt 6.929646 2.400500 6.789640 + Pt 8.315576 0.000000 6.789640 + Pt 9.701505 2.400500 6.789640 + Pt 11.087434 0.000000 6.789640 + Pt 12.473363 2.400500 6.789640 + Pt 13.859293 0.000000 6.789640 + Pt 15.245222 2.400500 6.789640 + Pt 16.631151 0.000000 6.789640 + Pt 18.017080 2.400500 6.789640 + Pt 19.403009 0.000000 6.789640 + Pt 20.788939 2.400500 6.789640 + Pt 22.174868 0.000000 6.789640 + Pt 23.560799 2.400500 6.789640 + Pt 24.946728 0.000000 6.789640 + Pt 26.332657 2.400500 6.789640 + Pt 27.718584 0.000000 6.789640 + Pt 29.104515 2.400500 6.789640 + Pt 30.490444 0.000000 6.789640 + Pt 31.876373 2.400500 6.789640 + Pt 0.000000 4.801000 6.789640 + Pt 1.385929 7.201499 6.789640 + Pt 2.771859 4.801000 6.789640 + Pt 4.157788 7.201499 6.789640 + Pt 5.543717 4.801000 6.789640 + Pt 6.929646 7.201499 6.789640 + Pt 8.315576 4.801000 6.789640 + Pt 9.701505 7.201499 6.789640 + Pt 11.087434 4.801000 6.789640 + Pt 12.473363 7.201499 6.789640 + Pt 13.859293 4.801000 6.789640 + Pt 15.245222 7.201499 6.789640 + Pt 16.631151 4.801000 6.789640 + Pt 18.017080 7.201499 6.789640 + Pt 19.403009 4.801000 6.789640 + Pt 20.788939 7.201499 6.789640 + Pt 22.174868 4.801000 6.789640 + Pt 23.560799 7.201499 6.789640 + Pt 24.946728 4.801000 6.789640 + Pt 26.332657 7.201499 6.789640 + Pt 27.718584 4.801000 6.789640 + Pt 29.104515 7.201499 6.789640 + Pt 30.490444 4.801000 6.789640 + Pt 31.876373 7.201499 6.789640 + Pt 0.000000 9.601999 6.789640 + Pt 1.385929 12.002499 6.789640 + Pt 2.771859 9.601999 6.789640 + Pt 4.157788 12.002499 6.789640 + Pt 5.543717 9.601999 6.789640 + Pt 6.929646 12.002499 6.789640 + Pt 8.315576 9.601999 6.789640 + Pt 9.701505 12.002499 6.789640 + Pt 11.087434 9.601999 6.789640 + Pt 12.473363 12.002499 6.789640 + Pt 13.859293 9.601999 6.789640 + Pt 15.245222 12.002499 6.789640 + Pt 16.631151 9.601999 6.789640 + Pt 18.017080 12.002499 6.789640 + Pt 19.403009 9.601999 6.789640 + Pt 20.788939 12.002499 6.789640 + Pt 22.174868 9.601999 6.789640 + Pt 23.560799 12.002499 6.789640 + Pt 24.946728 9.601999 6.789640 + Pt 26.332657 12.002499 6.789640 + Pt 27.718584 9.601999 6.789640 + Pt 29.104515 12.002499 6.789640 + Pt 30.490444 9.601999 6.789640 + Pt 31.876373 12.002499 6.789640 + Pt 0.000000 14.402999 6.789640 + Pt 1.385929 16.803499 6.789640 + Pt 2.771859 14.402999 6.789640 + Pt 4.157788 16.803499 6.789640 + Pt 5.543717 14.402999 6.789640 + Pt 6.929646 16.803499 6.789640 + Pt 8.315576 14.402999 6.789640 + Pt 9.701505 16.803499 6.789640 + Pt 11.087434 14.402999 6.789640 + Pt 12.473363 16.803499 6.789640 + Pt 13.859293 14.402999 6.789640 + Pt 15.245222 16.803499 6.789640 + Pt 16.631151 14.402999 6.789640 + Pt 18.017080 16.803499 6.789640 + Pt 19.403009 14.402999 6.789640 + Pt 20.788939 16.803499 6.789640 + Pt 22.174868 14.402999 6.789640 + Pt 23.560799 16.803499 6.789640 + Pt 24.946728 14.402999 6.789640 + Pt 26.332657 16.803499 6.789640 + Pt 27.718584 14.402999 6.789640 + Pt 29.104515 16.803499 6.789640 + Pt 30.490444 14.402999 6.789640 + Pt 31.876373 16.803499 6.789640 + Pt 0.000000 19.203999 6.789640 + Pt 1.385929 21.604498 6.789640 + Pt 2.771859 19.203999 6.789640 + Pt 4.157788 21.604498 6.789640 + Pt 5.543717 19.203999 6.789640 + Pt 6.929646 21.604498 6.789640 + Pt 8.315576 19.203999 6.789640 + Pt 9.701505 21.604498 6.789640 + Pt 11.087434 19.203999 6.789640 + Pt 12.473363 21.604498 6.789640 + Pt 13.859293 19.203999 6.789640 + Pt 15.245222 21.604498 6.789640 + Pt 16.631151 19.203999 6.789640 + Pt 18.017080 21.604498 6.789640 + Pt 19.403009 19.203999 6.789640 + Pt 20.788939 21.604498 6.789640 + Pt 22.174868 19.203999 6.789640 + Pt 23.560799 21.604498 6.789640 + Pt 24.946728 19.203999 6.789640 + Pt 26.332657 21.604498 6.789640 + Pt 27.718584 19.203999 6.789640 + Pt 29.104515 21.604498 6.789640 + Pt 30.490444 19.203999 6.789640 + Pt 31.876373 21.604498 6.789640 + Pt 0.000000 24.004997 6.789640 + Pt 1.385929 26.405499 6.789640 + Pt 2.771859 24.004997 6.789640 + Pt 4.157788 26.405499 6.789640 + Pt 5.543717 24.004997 6.789640 + Pt 6.929646 26.405499 6.789640 + Pt 8.315576 24.004997 6.789640 + Pt 9.701505 26.405499 6.789640 + Pt 11.087434 24.004997 6.789640 + Pt 12.473363 26.405499 6.789640 + Pt 13.859293 24.004997 6.789640 + Pt 15.245222 26.405499 6.789640 + Pt 16.631151 24.004997 6.789640 + Pt 18.017080 26.405499 6.789640 + Pt 19.403009 24.004997 6.789640 + Pt 20.788939 26.405499 6.789640 + Pt 22.174868 24.004997 6.789640 + Pt 23.560799 26.405499 6.789640 + Pt 24.946728 24.004997 6.789640 + Pt 26.332657 26.405499 6.789640 + Pt 27.718584 24.004997 6.789640 + Pt 29.104515 26.405499 6.789640 + Pt 30.490444 24.004997 6.789640 + Pt 31.876373 26.405499 6.789640 + O 19.957378 9.601999 9.500000 + H 20.744965 9.070766 9.500000 + H 19.194000 9.036531 9.500000 + O 16.631149 9.601999 9.500000 + H 17.418736 9.070766 9.500000 + H 15.867771 9.036531 9.500000 + O 13.304919 9.601999 9.500000 + H 14.092505 9.070766 9.500000 + H 12.541541 9.036531 9.500000 + O 18.017078 12.002500 9.500000 + H 18.804665 11.471266 9.500000 + H 17.253700 11.437031 9.500000 + O 14.690848 12.002500 9.500000 + H 13.314430 10.589582 9.418873 + O 11.364618 12.002500 9.500000 + H 12.152205 11.471266 9.500000 + H 10.601241 11.437031 9.500000 + O 19.957378 14.402999 9.500000 + H 20.744965 13.871766 9.500000 + H 19.194000 13.837531 9.500000 + O 16.631149 14.402999 9.500000 + H 17.418736 13.871766 9.500000 + H 15.867771 13.837531 9.500000 + O 13.304919 14.402999 9.500000 + H 14.092505 13.871766 9.500000 + H 12.541541 13.837531 9.500000 + O 18.017078 16.803499 9.500000 + H 18.804665 16.272266 9.500000 + O 10.141243 21.540981 12.195313 + H 10.928829 21.009748 12.195313 + H 9.377865 20.975513 12.195313 + O 11.364618 16.803499 9.500000 + H 12.152205 16.272266 9.500000 + H 10.601241 16.238031 9.500000 + O 14.760218 16.858431 9.564967 + H 17.178629 16.286814 9.564966 + H 20.005516 15.382848 9.388158 + H 10.182713 22.459053 12.208541 + H 16.606657 10.660907 9.495722 + O 6.364618 18.803499 9.500000 + H 7.152205 18.272266 9.500000 + H 5.601241 18.238031 9.500000 + H 6.350836 19.947403 9.474522 &END COORD &END SUBSYS &END FORCE_EVAL #SIEPMANN subsection: T3+T4 of Siepmann-Sprik potential - &FORCE_EVAL METHOD FIST &MM @@ -1386,688 +1378,682 @@ ATOM O CHARGE 0 &END CHARGE - - &SPLINE - EPS_SPLINE 1.E-5 - #EMAX_SPLINE 2.0 - &END - - &NONBONDED + &NONBONDED + &LENNARD-JONES + ATOMS O O + EPSILON 0.0 + RCUT 12 + SIGMA 3.166 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Pt Pt + EPSILON 0.0 + RCUT 12 + SIGMA 3.166 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS H H + EPSILON 0.0 + RCUT 12 + SIGMA 3.166 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS H O + EPSILON 0.0 + RCUT 12 + SIGMA 3.166 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS H Pt + EPSILON 0.0 + RCUT 12 + SIGMA 3.166 + &END LENNARD-JONES &SIEPMANN - ATOMS O Pt - RCUT 3.2 - ALLOW_H3O_FORMATION ! T3 is switched off for the particular H3O+ - ALLOW_O_FORMATION ! T3 is switched off for the particular H3O+ - &END - - &LENNARD-JONES - atoms O O - EPSILON 0.0 - SIGMA 3.166 - RCUT 12 - &END LENNARD-JONES - &LENNARD-JONES - atoms Pt Pt - EPSILON 0.0 - SIGMA 3.166 - RCUT 12 - &END LENNARD-JONES - &LENNARD-JONES - atoms H H - EPSILON 0.0 - SIGMA 3.166 - RCUT 12 - &END LENNARD-JONES - &LENNARD-JONES - atoms H O - EPSILON 0.0 - SIGMA 3.166 - RCUT 12 - &END LENNARD-JONES - &LENNARD-JONES - atoms H Pt - EPSILON 0.0 - SIGMA 3.166 - RCUT 12 - &END LENNARD-JONES - &END - + ALLOW_H3O_FORMATION ! T3 is switched off for the particular H3O+ + ALLOW_O_FORMATION ! T3 is switched off for the particular H3O+ + ATOMS O Pt + RCUT 3.2 + &END SIEPMANN + &END NONBONDED + &SPLINE + EPS_SPLINE 1.E-5 + #EMAX_SPLINE 2.0 + &END SPLINE &END FORCEFIELD - &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM - &SUBSYS &CELL - ABC [angstrom] 33.2623 28.8060 35.0 + ABC [angstrom] 33.2623 28.8060 35.0 PERIODIC XYZ &END CELL &COORD - Pt 0.000000 0.000000 0.000000 - Pt 1.385929 2.400500 0.000000 - Pt 2.771859 0.000000 0.000000 - Pt 4.157788 2.400500 0.000000 - Pt 5.543717 0.000000 0.000000 - Pt 6.929646 2.400500 0.000000 - Pt 8.315576 0.000000 0.000000 - Pt 9.701505 2.400500 0.000000 - Pt 11.087434 0.000000 0.000000 - Pt 12.473363 2.400500 0.000000 - Pt 13.859293 0.000000 0.000000 - Pt 15.245222 2.400500 0.000000 - Pt 16.631151 0.000000 0.000000 - Pt 18.017080 2.400500 0.000000 - Pt 19.403009 0.000000 0.000000 - Pt 20.788939 2.400500 0.000000 - Pt 22.174868 0.000000 0.000000 - Pt 23.560799 2.400500 0.000000 - Pt 24.946728 0.000000 0.000000 - Pt 26.332657 2.400500 0.000000 - Pt 27.718584 0.000000 0.000000 - Pt 29.104515 2.400500 0.000000 - Pt 30.490444 0.000000 0.000000 - Pt 31.876373 2.400500 0.000000 - Pt 0.000000 4.801000 0.000000 - Pt 1.385929 7.201499 0.000000 - Pt 2.771859 4.801000 0.000000 - Pt 4.157788 7.201499 0.000000 - Pt 5.543717 4.801000 0.000000 - Pt 6.929646 7.201499 0.000000 - Pt 8.315576 4.801000 0.000000 - Pt 9.701505 7.201499 0.000000 - Pt 11.087434 4.801000 0.000000 - Pt 12.473363 7.201499 0.000000 - Pt 13.859293 4.801000 0.000000 - Pt 15.245222 7.201499 0.000000 - Pt 16.631151 4.801000 0.000000 - Pt 18.017080 7.201499 0.000000 - Pt 19.403009 4.801000 0.000000 - Pt 20.788939 7.201499 0.000000 - Pt 22.174868 4.801000 0.000000 - Pt 23.560799 7.201499 0.000000 - Pt 24.946728 4.801000 0.000000 - Pt 26.332657 7.201499 0.000000 - Pt 27.718584 4.801000 0.000000 - Pt 29.104515 7.201499 0.000000 - Pt 30.490444 4.801000 0.000000 - Pt 31.876373 7.201499 0.000000 - Pt 0.000000 9.601999 0.000000 - Pt 1.385929 12.002499 0.000000 - Pt 2.771859 9.601999 0.000000 - Pt 4.157788 12.002499 0.000000 - Pt 5.543717 9.601999 0.000000 - Pt 6.929646 12.002499 0.000000 - Pt 8.315576 9.601999 0.000000 - Pt 9.701505 12.002499 0.000000 - Pt 11.087434 9.601999 0.000000 - Pt 12.473363 12.002499 0.000000 - Pt 13.859293 9.601999 0.000000 - Pt 15.245222 12.002499 0.000000 - Pt 16.631151 9.601999 0.000000 - Pt 18.017080 12.002499 0.000000 - Pt 19.403009 9.601999 0.000000 - Pt 20.788939 12.002499 0.000000 - Pt 22.174868 9.601999 0.000000 - Pt 23.560799 12.002499 0.000000 - Pt 24.946728 9.601999 0.000000 - Pt 26.332657 12.002499 0.000000 - Pt 27.718584 9.601999 0.000000 - Pt 29.104515 12.002499 0.000000 - Pt 30.490444 9.601999 0.000000 - Pt 31.876373 12.002499 0.000000 - Pt 0.000000 14.402999 0.000000 - Pt 1.385929 16.803499 0.000000 - Pt 2.771859 14.402999 0.000000 - Pt 4.157788 16.803499 0.000000 - Pt 5.543717 14.402999 0.000000 - Pt 6.929646 16.803499 0.000000 - Pt 8.315576 14.402999 0.000000 - Pt 9.701505 16.803499 0.000000 - Pt 11.087434 14.402999 0.000000 - Pt 12.473363 16.803499 0.000000 - Pt 13.859293 14.402999 0.000000 - Pt 15.245222 16.803499 0.000000 - Pt 16.631151 14.402999 0.000000 - Pt 18.017080 16.803499 0.000000 - Pt 19.403009 14.402999 0.000000 - Pt 20.788939 16.803499 0.000000 - Pt 22.174868 14.402999 0.000000 - Pt 23.560799 16.803499 0.000000 - Pt 24.946728 14.402999 0.000000 - Pt 26.332657 16.803499 0.000000 - Pt 27.718584 14.402999 0.000000 - Pt 29.104515 16.803499 0.000000 - Pt 30.490444 14.402999 0.000000 - Pt 31.876373 16.803499 0.000000 - Pt 0.000000 19.203999 0.000000 - Pt 1.385929 21.604498 0.000000 - Pt 2.771859 19.203999 0.000000 - Pt 4.157788 21.604498 0.000000 - Pt 5.543717 19.203999 0.000000 - Pt 6.929646 21.604498 0.000000 - Pt 8.315576 19.203999 0.000000 - Pt 9.701505 21.604498 0.000000 - Pt 11.087434 19.203999 0.000000 - Pt 12.473363 21.604498 0.000000 - Pt 13.859293 19.203999 0.000000 - Pt 15.245222 21.604498 0.000000 - Pt 16.631151 19.203999 0.000000 - Pt 18.017080 21.604498 0.000000 - Pt 19.403009 19.203999 0.000000 - Pt 20.788939 21.604498 0.000000 - Pt 22.174868 19.203999 0.000000 - Pt 23.560799 21.604498 0.000000 - Pt 24.946728 19.203999 0.000000 - Pt 26.332657 21.604498 0.000000 - Pt 27.718584 19.203999 0.000000 - Pt 29.104515 21.604498 0.000000 - Pt 30.490444 19.203999 0.000000 - Pt 31.876373 21.604498 0.000000 - Pt 0.000000 24.004997 0.000000 - Pt 1.385929 26.405499 0.000000 - Pt 2.771859 24.004997 0.000000 - Pt 4.157788 26.405499 0.000000 - Pt 5.543717 24.004997 0.000000 - Pt 6.929646 26.405499 0.000000 - Pt 8.315576 24.004997 0.000000 - Pt 9.701505 26.405499 0.000000 - Pt 11.087434 24.004997 0.000000 - Pt 12.473363 26.405499 0.000000 - Pt 13.859293 24.004997 0.000000 - Pt 15.245222 26.405499 0.000000 - Pt 16.631151 24.004997 0.000000 - Pt 18.017080 26.405499 0.000000 - Pt 19.403009 24.004997 0.000000 - Pt 20.788939 26.405499 0.000000 - Pt 22.174868 24.004997 0.000000 - Pt 23.560799 26.405499 0.000000 - Pt 24.946728 24.004997 0.000000 - Pt 26.332657 26.405499 0.000000 - Pt 27.718584 24.004997 0.000000 - Pt 29.104515 26.405499 0.000000 - Pt 30.490444 24.004997 0.000000 - Pt 31.876373 26.405499 0.000000 - Pt 1.385929 0.800167 2.263213 - Pt 0.000000 3.200666 2.263213 - Pt 4.157788 0.800167 2.263213 - Pt 2.771859 3.200666 2.263213 - Pt 6.929646 0.800167 2.263213 - Pt 5.543717 3.200666 2.263213 - Pt 9.701505 0.800167 2.263213 - Pt 8.315576 3.200666 2.263213 - Pt 12.473363 0.800167 2.263213 - Pt 11.087434 3.200666 2.263213 - Pt 15.245222 0.800167 2.263213 - Pt 13.859293 3.200666 2.263213 - Pt 18.017080 0.800167 2.263213 - Pt 16.631151 3.200666 2.263213 - Pt 20.788939 0.800167 2.263213 - Pt 19.403009 3.200666 2.263213 - Pt 23.560799 0.800167 2.263213 - Pt 22.174868 3.200666 2.263213 - Pt 26.332657 0.800167 2.263213 - Pt 24.946728 3.200666 2.263213 - Pt 29.104515 0.800167 2.263213 - Pt 27.718584 3.200666 2.263213 - Pt 31.876373 0.800167 2.263213 - Pt 30.490444 3.200666 2.263213 - Pt 1.385929 5.601166 2.263213 - Pt 0.000000 8.001666 2.263213 - Pt 4.157788 5.601166 2.263213 - Pt 2.771859 8.001666 2.263213 - Pt 6.929646 5.601166 2.263213 - Pt 5.543717 8.001666 2.263213 - Pt 9.701505 5.601166 2.263213 - Pt 8.315576 8.001666 2.263213 - Pt 12.473363 5.601166 2.263213 - Pt 11.087434 8.001666 2.263213 - Pt 15.245222 5.601166 2.263213 - Pt 13.859293 8.001666 2.263213 - Pt 18.017080 5.601166 2.263213 - Pt 16.631151 8.001666 2.263213 - Pt 20.788939 5.601166 2.263213 - Pt 19.403009 8.001666 2.263213 - Pt 23.560799 5.601166 2.263213 - Pt 22.174868 8.001666 2.263213 - Pt 26.332657 5.601166 2.263213 - Pt 24.946728 8.001666 2.263213 - Pt 29.104515 5.601166 2.263213 - Pt 27.718584 8.001666 2.263213 - Pt 31.876373 5.601166 2.263213 - Pt 30.490444 8.001666 2.263213 - Pt 1.385929 10.402166 2.263213 - Pt 0.000000 12.802666 2.263213 - Pt 4.157788 10.402166 2.263213 - Pt 2.771859 12.802666 2.263213 - Pt 6.929646 10.402166 2.263213 - Pt 5.543717 12.802666 2.263213 - Pt 9.701505 10.402166 2.263213 - Pt 8.315576 12.802666 2.263213 - Pt 12.473363 10.402166 2.263213 - Pt 11.087434 12.802666 2.263213 - Pt 15.245222 10.402166 2.263213 - Pt 13.859293 12.802666 2.263213 - Pt 18.017080 10.402166 2.263213 - Pt 16.631151 12.802666 2.263213 - Pt 20.788939 10.402166 2.263213 - Pt 19.403009 12.802666 2.263213 - Pt 23.560799 10.402166 2.263213 - Pt 22.174868 12.802666 2.263213 - Pt 26.332657 10.402166 2.263213 - Pt 24.946728 12.802666 2.263213 - Pt 29.104515 10.402166 2.263213 - Pt 27.718584 12.802666 2.263213 - Pt 31.876373 10.402166 2.263213 - Pt 30.490444 12.802666 2.263213 - Pt 1.385929 15.203165 2.263213 - Pt 0.000000 17.603664 2.263213 - Pt 4.157788 15.203165 2.263213 - Pt 2.771859 17.603664 2.263213 - Pt 6.929646 15.203165 2.263213 - Pt 5.543717 17.603664 2.263213 - Pt 9.701505 15.203165 2.263213 - Pt 8.315576 17.603664 2.263213 - Pt 12.473363 15.203165 2.263213 - Pt 11.087434 17.603664 2.263213 - Pt 15.245222 15.203165 2.263213 - Pt 13.859293 17.603664 2.263213 - Pt 18.017080 15.203165 2.263213 - Pt 16.631151 17.603664 2.263213 - Pt 20.788939 15.203165 2.263213 - Pt 19.403009 17.603664 2.263213 - Pt 23.560799 15.203165 2.263213 - Pt 22.174868 17.603664 2.263213 - Pt 26.332657 15.203165 2.263213 - Pt 24.946728 17.603664 2.263213 - Pt 29.104515 15.203165 2.263213 - Pt 27.718584 17.603664 2.263213 - Pt 31.876373 15.203165 2.263213 - Pt 30.490444 17.603664 2.263213 - Pt 1.385929 20.004166 2.263213 - Pt 0.000000 22.404665 2.263213 - Pt 4.157788 20.004166 2.263213 - Pt 2.771859 22.404665 2.263213 - Pt 6.929646 20.004166 2.263213 - Pt 5.543717 22.404665 2.263213 - Pt 9.701505 20.004166 2.263213 - Pt 8.315576 22.404665 2.263213 - Pt 12.473363 20.004166 2.263213 - Pt 11.087434 22.404665 2.263213 - Pt 15.245222 20.004166 2.263213 - Pt 13.859293 22.404665 2.263213 - Pt 18.017080 20.004166 2.263213 - Pt 16.631151 22.404665 2.263213 - Pt 20.788939 20.004166 2.263213 - Pt 19.403009 22.404665 2.263213 - Pt 23.560799 20.004166 2.263213 - Pt 22.174868 22.404665 2.263213 - Pt 26.332657 20.004166 2.263213 - Pt 24.946728 22.404665 2.263213 - Pt 29.104515 20.004166 2.263213 - Pt 27.718584 22.404665 2.263213 - Pt 31.876373 20.004166 2.263213 - Pt 30.490444 22.404665 2.263213 - Pt 1.385929 24.805164 2.263213 - Pt 0.000000 27.205664 2.263213 - Pt 4.157788 24.805164 2.263213 - Pt 2.771859 27.205664 2.263213 - Pt 6.929646 24.805164 2.263213 - Pt 5.543717 27.205664 2.263213 - Pt 9.701505 24.805164 2.263213 - Pt 8.315576 27.205664 2.263213 - Pt 12.473363 24.805164 2.263213 - Pt 11.087434 27.205664 2.263213 - Pt 15.245222 24.805164 2.263213 - Pt 13.859293 27.205664 2.263213 - Pt 18.017080 24.805164 2.263213 - Pt 16.631151 27.205664 2.263213 - Pt 20.788939 24.805164 2.263213 - Pt 19.403009 27.205664 2.263213 - Pt 23.560799 24.805164 2.263213 - Pt 22.174868 27.205664 2.263213 - Pt 26.332657 24.805164 2.263213 - Pt 24.946728 27.205664 2.263213 - Pt 29.104515 24.805164 2.263213 - Pt 27.718584 27.205664 2.263213 - Pt 31.876373 24.805164 2.263213 - Pt 30.490444 27.205664 2.263213 - Pt 0.000000 1.600333 4.526426 - Pt 1.385929 -0.800167 4.526426 - Pt 2.771859 1.600333 4.526426 - Pt 4.157788 -0.800167 4.526426 - Pt 5.543717 1.600333 4.526426 - Pt 6.929646 -0.800167 4.526426 - Pt 8.315576 1.600333 4.526426 - Pt 9.701505 -0.800167 4.526426 - Pt 11.087434 1.600333 4.526426 - Pt 12.473363 -0.800167 4.526426 - Pt 13.859293 1.600333 4.526426 - Pt 15.245222 -0.800167 4.526426 - Pt 16.631151 1.600333 4.526426 - Pt 18.017080 -0.800167 4.526426 - Pt 19.403009 1.600333 4.526426 - Pt 20.788939 -0.800167 4.526426 - Pt 22.174868 1.600333 4.526426 - Pt 23.560799 -0.800167 4.526426 - Pt 24.946728 1.600333 4.526426 - Pt 26.332657 -0.800167 4.526426 - Pt 27.718584 1.600333 4.526426 - Pt 29.104515 -0.800167 4.526426 - Pt 30.490444 1.600333 4.526426 - Pt 31.876373 -0.800167 4.526426 - Pt 0.000000 6.401333 4.526426 - Pt 1.385929 4.000833 4.526426 - Pt 2.771859 6.401333 4.526426 - Pt 4.157788 4.000833 4.526426 - Pt 5.543717 6.401333 4.526426 - Pt 6.929646 4.000833 4.526426 - Pt 8.315576 6.401333 4.526426 - Pt 9.701505 4.000833 4.526426 - Pt 11.087434 6.401333 4.526426 - Pt 12.473363 4.000833 4.526426 - Pt 13.859293 6.401333 4.526426 - Pt 15.245222 4.000833 4.526426 - Pt 16.631151 6.401333 4.526426 - Pt 18.017080 4.000833 4.526426 - Pt 19.403009 6.401333 4.526426 - Pt 20.788939 4.000833 4.526426 - Pt 22.174868 6.401333 4.526426 - Pt 23.560799 4.000833 4.526426 - Pt 24.946728 6.401333 4.526426 - Pt 26.332657 4.000833 4.526426 - Pt 27.718584 6.401333 4.526426 - Pt 29.104515 4.000833 4.526426 - Pt 30.490444 6.401333 4.526426 - Pt 31.876373 4.000833 4.526426 - Pt 0.000000 11.202332 4.526426 - Pt 1.385929 8.801833 4.526426 - Pt 2.771859 11.202332 4.526426 - Pt 4.157788 8.801833 4.526426 - Pt 5.543717 11.202332 4.526426 - Pt 6.929646 8.801833 4.526426 - Pt 8.315576 11.202332 4.526426 - Pt 9.701505 8.801833 4.526426 - Pt 11.087434 11.202332 4.526426 - Pt 12.473363 8.801833 4.526426 - Pt 13.859293 11.202332 4.526426 - Pt 15.245222 8.801833 4.526426 - Pt 16.631151 11.202332 4.526426 - Pt 18.017080 8.801833 4.526426 - Pt 19.403009 11.202332 4.526426 - Pt 20.788939 8.801833 4.526426 - Pt 22.174868 11.202332 4.526426 - Pt 23.560799 8.801833 4.526426 - Pt 24.946728 11.202332 4.526426 - Pt 26.332657 8.801833 4.526426 - Pt 27.718584 11.202332 4.526426 - Pt 29.104515 8.801833 4.526426 - Pt 30.490444 11.202332 4.526426 - Pt 31.876373 8.801833 4.526426 - Pt 0.000000 16.003332 4.526426 - Pt 1.385929 13.602832 4.526426 - Pt 2.771859 16.003332 4.526426 - Pt 4.157788 13.602832 4.526426 - Pt 5.543717 16.003332 4.526426 - Pt 6.929646 13.602832 4.526426 - Pt 8.315576 16.003332 4.526426 - Pt 9.701505 13.602832 4.526426 - Pt 11.087434 16.003332 4.526426 - Pt 12.473363 13.602832 4.526426 - Pt 13.859293 16.003332 4.526426 - Pt 15.245222 13.602832 4.526426 - Pt 16.631151 16.003332 4.526426 - Pt 18.017080 13.602832 4.526426 - Pt 19.403009 16.003332 4.526426 - Pt 20.788939 13.602832 4.526426 - Pt 22.174868 16.003332 4.526426 - Pt 23.560799 13.602832 4.526426 - Pt 24.946728 16.003332 4.526426 - Pt 26.332657 13.602832 4.526426 - Pt 27.718584 16.003332 4.526426 - Pt 29.104515 13.602832 4.526426 - Pt 30.490444 16.003332 4.526426 - Pt 31.876373 13.602832 4.526426 - Pt 0.000000 20.804333 4.526426 - Pt 1.385929 18.403831 4.526426 - Pt 2.771859 20.804333 4.526426 - Pt 4.157788 18.403831 4.526426 - Pt 5.543717 20.804333 4.526426 - Pt 6.929646 18.403831 4.526426 - Pt 8.315576 20.804333 4.526426 - Pt 9.701505 18.403831 4.526426 - Pt 11.087434 20.804333 4.526426 - Pt 12.473363 18.403831 4.526426 - Pt 13.859293 20.804333 4.526426 - Pt 15.245222 18.403831 4.526426 - Pt 16.631151 20.804333 4.526426 - Pt 18.017080 18.403831 4.526426 - Pt 19.403009 20.804333 4.526426 - Pt 20.788939 18.403831 4.526426 - Pt 22.174868 20.804333 4.526426 - Pt 23.560799 18.403831 4.526426 - Pt 24.946728 20.804333 4.526426 - Pt 26.332657 18.403831 4.526426 - Pt 27.718584 20.804333 4.526426 - Pt 29.104515 18.403831 4.526426 - Pt 30.490444 20.804333 4.526426 - Pt 31.876373 18.403831 4.526426 - Pt 0.000000 25.605331 4.526426 - Pt 1.385929 23.204830 4.526426 - Pt 2.771859 25.605331 4.526426 - Pt 4.157788 23.204830 4.526426 - Pt 5.543717 25.605331 4.526426 - Pt 6.929646 23.204830 4.526426 - Pt 8.315576 25.605331 4.526426 - Pt 9.701505 23.204830 4.526426 - Pt 11.087434 25.605331 4.526426 - Pt 12.473363 23.204830 4.526426 - Pt 13.859293 25.605331 4.526426 - Pt 15.245222 23.204830 4.526426 - Pt 16.631151 25.605331 4.526426 - Pt 18.017080 23.204830 4.526426 - Pt 19.403009 25.605331 4.526426 - Pt 20.788939 23.204830 4.526426 - Pt 22.174868 25.605331 4.526426 - Pt 23.560799 23.204830 4.526426 - Pt 24.946728 25.605331 4.526426 - Pt 26.332657 23.204830 4.526426 - Pt 27.718584 25.605331 4.526426 - Pt 29.104515 23.204830 4.526426 - Pt 30.490444 25.605331 4.526426 - Pt 31.876373 23.204830 4.526426 - Pt 0.000000 0.000000 6.789640 - Pt 1.385929 2.400500 6.789640 - Pt 2.771859 0.000000 6.789640 - Pt 4.157788 2.400500 6.789640 - Pt 5.543717 0.000000 6.789640 - Pt 6.929646 2.400500 6.789640 - Pt 8.315576 0.000000 6.789640 - Pt 9.701505 2.400500 6.789640 - Pt 11.087434 0.000000 6.789640 - Pt 12.473363 2.400500 6.789640 - Pt 13.859293 0.000000 6.789640 - Pt 15.245222 2.400500 6.789640 - Pt 16.631151 0.000000 6.789640 - Pt 18.017080 2.400500 6.789640 - Pt 19.403009 0.000000 6.789640 - Pt 20.788939 2.400500 6.789640 - Pt 22.174868 0.000000 6.789640 - Pt 23.560799 2.400500 6.789640 - Pt 24.946728 0.000000 6.789640 - Pt 26.332657 2.400500 6.789640 - Pt 27.718584 0.000000 6.789640 - Pt 29.104515 2.400500 6.789640 - Pt 30.490444 0.000000 6.789640 - Pt 31.876373 2.400500 6.789640 - Pt 0.000000 4.801000 6.789640 - Pt 1.385929 7.201499 6.789640 - Pt 2.771859 4.801000 6.789640 - Pt 4.157788 7.201499 6.789640 - Pt 5.543717 4.801000 6.789640 - Pt 6.929646 7.201499 6.789640 - Pt 8.315576 4.801000 6.789640 - Pt 9.701505 7.201499 6.789640 - Pt 11.087434 4.801000 6.789640 - Pt 12.473363 7.201499 6.789640 - Pt 13.859293 4.801000 6.789640 - Pt 15.245222 7.201499 6.789640 - Pt 16.631151 4.801000 6.789640 - Pt 18.017080 7.201499 6.789640 - Pt 19.403009 4.801000 6.789640 - Pt 20.788939 7.201499 6.789640 - Pt 22.174868 4.801000 6.789640 - Pt 23.560799 7.201499 6.789640 - Pt 24.946728 4.801000 6.789640 - Pt 26.332657 7.201499 6.789640 - Pt 27.718584 4.801000 6.789640 - Pt 29.104515 7.201499 6.789640 - Pt 30.490444 4.801000 6.789640 - Pt 31.876373 7.201499 6.789640 - Pt 0.000000 9.601999 6.789640 - Pt 1.385929 12.002499 6.789640 - Pt 2.771859 9.601999 6.789640 - Pt 4.157788 12.002499 6.789640 - Pt 5.543717 9.601999 6.789640 - Pt 6.929646 12.002499 6.789640 - Pt 8.315576 9.601999 6.789640 - Pt 9.701505 12.002499 6.789640 - Pt 11.087434 9.601999 6.789640 - Pt 12.473363 12.002499 6.789640 - Pt 13.859293 9.601999 6.789640 - Pt 15.245222 12.002499 6.789640 - Pt 16.631151 9.601999 6.789640 - Pt 18.017080 12.002499 6.789640 - Pt 19.403009 9.601999 6.789640 - Pt 20.788939 12.002499 6.789640 - Pt 22.174868 9.601999 6.789640 - Pt 23.560799 12.002499 6.789640 - Pt 24.946728 9.601999 6.789640 - Pt 26.332657 12.002499 6.789640 - Pt 27.718584 9.601999 6.789640 - Pt 29.104515 12.002499 6.789640 - Pt 30.490444 9.601999 6.789640 - Pt 31.876373 12.002499 6.789640 - Pt 0.000000 14.402999 6.789640 - Pt 1.385929 16.803499 6.789640 - Pt 2.771859 14.402999 6.789640 - Pt 4.157788 16.803499 6.789640 - Pt 5.543717 14.402999 6.789640 - Pt 6.929646 16.803499 6.789640 - Pt 8.315576 14.402999 6.789640 - Pt 9.701505 16.803499 6.789640 - Pt 11.087434 14.402999 6.789640 - Pt 12.473363 16.803499 6.789640 - Pt 13.859293 14.402999 6.789640 - Pt 15.245222 16.803499 6.789640 - Pt 16.631151 14.402999 6.789640 - Pt 18.017080 16.803499 6.789640 - Pt 19.403009 14.402999 6.789640 - Pt 20.788939 16.803499 6.789640 - Pt 22.174868 14.402999 6.789640 - Pt 23.560799 16.803499 6.789640 - Pt 24.946728 14.402999 6.789640 - Pt 26.332657 16.803499 6.789640 - Pt 27.718584 14.402999 6.789640 - Pt 29.104515 16.803499 6.789640 - Pt 30.490444 14.402999 6.789640 - Pt 31.876373 16.803499 6.789640 - Pt 0.000000 19.203999 6.789640 - Pt 1.385929 21.604498 6.789640 - Pt 2.771859 19.203999 6.789640 - Pt 4.157788 21.604498 6.789640 - Pt 5.543717 19.203999 6.789640 - Pt 6.929646 21.604498 6.789640 - Pt 8.315576 19.203999 6.789640 - Pt 9.701505 21.604498 6.789640 - Pt 11.087434 19.203999 6.789640 - Pt 12.473363 21.604498 6.789640 - Pt 13.859293 19.203999 6.789640 - Pt 15.245222 21.604498 6.789640 - Pt 16.631151 19.203999 6.789640 - Pt 18.017080 21.604498 6.789640 - Pt 19.403009 19.203999 6.789640 - Pt 20.788939 21.604498 6.789640 - Pt 22.174868 19.203999 6.789640 - Pt 23.560799 21.604498 6.789640 - Pt 24.946728 19.203999 6.789640 - Pt 26.332657 21.604498 6.789640 - Pt 27.718584 19.203999 6.789640 - Pt 29.104515 21.604498 6.789640 - Pt 30.490444 19.203999 6.789640 - Pt 31.876373 21.604498 6.789640 - Pt 0.000000 24.004997 6.789640 - Pt 1.385929 26.405499 6.789640 - Pt 2.771859 24.004997 6.789640 - Pt 4.157788 26.405499 6.789640 - Pt 5.543717 24.004997 6.789640 - Pt 6.929646 26.405499 6.789640 - Pt 8.315576 24.004997 6.789640 - Pt 9.701505 26.405499 6.789640 - Pt 11.087434 24.004997 6.789640 - Pt 12.473363 26.405499 6.789640 - Pt 13.859293 24.004997 6.789640 - Pt 15.245222 26.405499 6.789640 - Pt 16.631151 24.004997 6.789640 - Pt 18.017080 26.405499 6.789640 - Pt 19.403009 24.004997 6.789640 - Pt 20.788939 26.405499 6.789640 - Pt 22.174868 24.004997 6.789640 - Pt 23.560799 26.405499 6.789640 - Pt 24.946728 24.004997 6.789640 - Pt 26.332657 26.405499 6.789640 - Pt 27.718584 24.004997 6.789640 - Pt 29.104515 26.405499 6.789640 - Pt 30.490444 24.004997 6.789640 - Pt 31.876373 26.405499 6.789640 - O 19.957378 9.601999 9.500000 - H 20.744965 9.070766 9.500000 - H 19.194000 9.036531 9.500000 - O 16.631149 9.601999 9.500000 - H 17.418736 9.070766 9.500000 - H 15.867771 9.036531 9.500000 - O 13.304919 9.601999 9.500000 - H 14.092505 9.070766 9.500000 - H 12.541541 9.036531 9.500000 - O 18.017078 12.002500 9.500000 - H 18.804665 11.471266 9.500000 - H 17.253700 11.437031 9.500000 - O 14.690848 12.002500 9.500000 - H 13.927470 11.437031 9.500000 - O 11.364618 12.002500 9.500000 - H 12.152205 11.471266 9.500000 - H 10.601241 11.437031 9.500000 - O 19.957378 14.402999 9.500000 - H 20.744965 13.871766 9.500000 - H 19.194000 13.837531 9.500000 - O 16.631149 14.402999 9.500000 - H 17.418736 13.871766 9.500000 - H 15.867771 13.837531 9.500000 - O 13.304919 14.402999 9.500000 - H 14.092505 13.871766 9.500000 - H 12.541541 13.837531 9.500000 - O 18.017078 16.803499 9.500000 - H 18.804665 16.272266 9.500000 - O 10.141243 21.540981 12.195313 - H 10.928829 21.009748 12.195313 - H 9.377865 20.975513 12.195313 - O 11.364618 16.803499 9.500000 - H 12.152205 16.272266 9.500000 - H 10.601241 16.238031 9.500000 - O 14.760218 16.858431 9.564967 - H 15.547805 16.327198 9.564967 - H 20.005516 15.382848 9.388158 - H 10.182713 22.459053 12.208541 - H 16.606657 10.660907 9.495722 - O 6.364618 18.803499 9.500000 - H 7.152205 18.272266 9.500000 - H 5.601241 18.238031 9.500000 - H 6.350836 19.947403 9.474522 + Pt 0.000000 0.000000 0.000000 + Pt 1.385929 2.400500 0.000000 + Pt 2.771859 0.000000 0.000000 + Pt 4.157788 2.400500 0.000000 + Pt 5.543717 0.000000 0.000000 + Pt 6.929646 2.400500 0.000000 + Pt 8.315576 0.000000 0.000000 + Pt 9.701505 2.400500 0.000000 + Pt 11.087434 0.000000 0.000000 + Pt 12.473363 2.400500 0.000000 + Pt 13.859293 0.000000 0.000000 + Pt 15.245222 2.400500 0.000000 + Pt 16.631151 0.000000 0.000000 + Pt 18.017080 2.400500 0.000000 + Pt 19.403009 0.000000 0.000000 + Pt 20.788939 2.400500 0.000000 + Pt 22.174868 0.000000 0.000000 + Pt 23.560799 2.400500 0.000000 + Pt 24.946728 0.000000 0.000000 + Pt 26.332657 2.400500 0.000000 + Pt 27.718584 0.000000 0.000000 + Pt 29.104515 2.400500 0.000000 + Pt 30.490444 0.000000 0.000000 + Pt 31.876373 2.400500 0.000000 + Pt 0.000000 4.801000 0.000000 + Pt 1.385929 7.201499 0.000000 + Pt 2.771859 4.801000 0.000000 + Pt 4.157788 7.201499 0.000000 + Pt 5.543717 4.801000 0.000000 + Pt 6.929646 7.201499 0.000000 + Pt 8.315576 4.801000 0.000000 + Pt 9.701505 7.201499 0.000000 + Pt 11.087434 4.801000 0.000000 + Pt 12.473363 7.201499 0.000000 + Pt 13.859293 4.801000 0.000000 + Pt 15.245222 7.201499 0.000000 + Pt 16.631151 4.801000 0.000000 + Pt 18.017080 7.201499 0.000000 + Pt 19.403009 4.801000 0.000000 + Pt 20.788939 7.201499 0.000000 + Pt 22.174868 4.801000 0.000000 + Pt 23.560799 7.201499 0.000000 + Pt 24.946728 4.801000 0.000000 + Pt 26.332657 7.201499 0.000000 + Pt 27.718584 4.801000 0.000000 + Pt 29.104515 7.201499 0.000000 + Pt 30.490444 4.801000 0.000000 + Pt 31.876373 7.201499 0.000000 + Pt 0.000000 9.601999 0.000000 + Pt 1.385929 12.002499 0.000000 + Pt 2.771859 9.601999 0.000000 + Pt 4.157788 12.002499 0.000000 + Pt 5.543717 9.601999 0.000000 + Pt 6.929646 12.002499 0.000000 + Pt 8.315576 9.601999 0.000000 + Pt 9.701505 12.002499 0.000000 + Pt 11.087434 9.601999 0.000000 + Pt 12.473363 12.002499 0.000000 + Pt 13.859293 9.601999 0.000000 + Pt 15.245222 12.002499 0.000000 + Pt 16.631151 9.601999 0.000000 + Pt 18.017080 12.002499 0.000000 + Pt 19.403009 9.601999 0.000000 + Pt 20.788939 12.002499 0.000000 + Pt 22.174868 9.601999 0.000000 + Pt 23.560799 12.002499 0.000000 + Pt 24.946728 9.601999 0.000000 + Pt 26.332657 12.002499 0.000000 + Pt 27.718584 9.601999 0.000000 + Pt 29.104515 12.002499 0.000000 + Pt 30.490444 9.601999 0.000000 + Pt 31.876373 12.002499 0.000000 + Pt 0.000000 14.402999 0.000000 + Pt 1.385929 16.803499 0.000000 + Pt 2.771859 14.402999 0.000000 + Pt 4.157788 16.803499 0.000000 + Pt 5.543717 14.402999 0.000000 + Pt 6.929646 16.803499 0.000000 + Pt 8.315576 14.402999 0.000000 + Pt 9.701505 16.803499 0.000000 + Pt 11.087434 14.402999 0.000000 + Pt 12.473363 16.803499 0.000000 + Pt 13.859293 14.402999 0.000000 + Pt 15.245222 16.803499 0.000000 + Pt 16.631151 14.402999 0.000000 + Pt 18.017080 16.803499 0.000000 + Pt 19.403009 14.402999 0.000000 + Pt 20.788939 16.803499 0.000000 + Pt 22.174868 14.402999 0.000000 + Pt 23.560799 16.803499 0.000000 + Pt 24.946728 14.402999 0.000000 + Pt 26.332657 16.803499 0.000000 + Pt 27.718584 14.402999 0.000000 + Pt 29.104515 16.803499 0.000000 + Pt 30.490444 14.402999 0.000000 + Pt 31.876373 16.803499 0.000000 + Pt 0.000000 19.203999 0.000000 + Pt 1.385929 21.604498 0.000000 + Pt 2.771859 19.203999 0.000000 + Pt 4.157788 21.604498 0.000000 + Pt 5.543717 19.203999 0.000000 + Pt 6.929646 21.604498 0.000000 + Pt 8.315576 19.203999 0.000000 + Pt 9.701505 21.604498 0.000000 + Pt 11.087434 19.203999 0.000000 + Pt 12.473363 21.604498 0.000000 + Pt 13.859293 19.203999 0.000000 + Pt 15.245222 21.604498 0.000000 + Pt 16.631151 19.203999 0.000000 + Pt 18.017080 21.604498 0.000000 + Pt 19.403009 19.203999 0.000000 + Pt 20.788939 21.604498 0.000000 + Pt 22.174868 19.203999 0.000000 + Pt 23.560799 21.604498 0.000000 + Pt 24.946728 19.203999 0.000000 + Pt 26.332657 21.604498 0.000000 + Pt 27.718584 19.203999 0.000000 + Pt 29.104515 21.604498 0.000000 + Pt 30.490444 19.203999 0.000000 + Pt 31.876373 21.604498 0.000000 + Pt 0.000000 24.004997 0.000000 + Pt 1.385929 26.405499 0.000000 + Pt 2.771859 24.004997 0.000000 + Pt 4.157788 26.405499 0.000000 + Pt 5.543717 24.004997 0.000000 + Pt 6.929646 26.405499 0.000000 + Pt 8.315576 24.004997 0.000000 + Pt 9.701505 26.405499 0.000000 + Pt 11.087434 24.004997 0.000000 + Pt 12.473363 26.405499 0.000000 + Pt 13.859293 24.004997 0.000000 + Pt 15.245222 26.405499 0.000000 + Pt 16.631151 24.004997 0.000000 + Pt 18.017080 26.405499 0.000000 + Pt 19.403009 24.004997 0.000000 + Pt 20.788939 26.405499 0.000000 + Pt 22.174868 24.004997 0.000000 + Pt 23.560799 26.405499 0.000000 + Pt 24.946728 24.004997 0.000000 + Pt 26.332657 26.405499 0.000000 + Pt 27.718584 24.004997 0.000000 + Pt 29.104515 26.405499 0.000000 + Pt 30.490444 24.004997 0.000000 + Pt 31.876373 26.405499 0.000000 + Pt 1.385929 0.800167 2.263213 + Pt 0.000000 3.200666 2.263213 + Pt 4.157788 0.800167 2.263213 + Pt 2.771859 3.200666 2.263213 + Pt 6.929646 0.800167 2.263213 + Pt 5.543717 3.200666 2.263213 + Pt 9.701505 0.800167 2.263213 + Pt 8.315576 3.200666 2.263213 + Pt 12.473363 0.800167 2.263213 + Pt 11.087434 3.200666 2.263213 + Pt 15.245222 0.800167 2.263213 + Pt 13.859293 3.200666 2.263213 + Pt 18.017080 0.800167 2.263213 + Pt 16.631151 3.200666 2.263213 + Pt 20.788939 0.800167 2.263213 + Pt 19.403009 3.200666 2.263213 + Pt 23.560799 0.800167 2.263213 + Pt 22.174868 3.200666 2.263213 + Pt 26.332657 0.800167 2.263213 + Pt 24.946728 3.200666 2.263213 + Pt 29.104515 0.800167 2.263213 + Pt 27.718584 3.200666 2.263213 + Pt 31.876373 0.800167 2.263213 + Pt 30.490444 3.200666 2.263213 + Pt 1.385929 5.601166 2.263213 + Pt 0.000000 8.001666 2.263213 + Pt 4.157788 5.601166 2.263213 + Pt 2.771859 8.001666 2.263213 + Pt 6.929646 5.601166 2.263213 + Pt 5.543717 8.001666 2.263213 + Pt 9.701505 5.601166 2.263213 + Pt 8.315576 8.001666 2.263213 + Pt 12.473363 5.601166 2.263213 + Pt 11.087434 8.001666 2.263213 + Pt 15.245222 5.601166 2.263213 + Pt 13.859293 8.001666 2.263213 + Pt 18.017080 5.601166 2.263213 + Pt 16.631151 8.001666 2.263213 + Pt 20.788939 5.601166 2.263213 + Pt 19.403009 8.001666 2.263213 + Pt 23.560799 5.601166 2.263213 + Pt 22.174868 8.001666 2.263213 + Pt 26.332657 5.601166 2.263213 + Pt 24.946728 8.001666 2.263213 + Pt 29.104515 5.601166 2.263213 + Pt 27.718584 8.001666 2.263213 + Pt 31.876373 5.601166 2.263213 + Pt 30.490444 8.001666 2.263213 + Pt 1.385929 10.402166 2.263213 + Pt 0.000000 12.802666 2.263213 + Pt 4.157788 10.402166 2.263213 + Pt 2.771859 12.802666 2.263213 + Pt 6.929646 10.402166 2.263213 + Pt 5.543717 12.802666 2.263213 + Pt 9.701505 10.402166 2.263213 + Pt 8.315576 12.802666 2.263213 + Pt 12.473363 10.402166 2.263213 + Pt 11.087434 12.802666 2.263213 + Pt 15.245222 10.402166 2.263213 + Pt 13.859293 12.802666 2.263213 + Pt 18.017080 10.402166 2.263213 + Pt 16.631151 12.802666 2.263213 + Pt 20.788939 10.402166 2.263213 + Pt 19.403009 12.802666 2.263213 + Pt 23.560799 10.402166 2.263213 + Pt 22.174868 12.802666 2.263213 + Pt 26.332657 10.402166 2.263213 + Pt 24.946728 12.802666 2.263213 + Pt 29.104515 10.402166 2.263213 + Pt 27.718584 12.802666 2.263213 + Pt 31.876373 10.402166 2.263213 + Pt 30.490444 12.802666 2.263213 + Pt 1.385929 15.203165 2.263213 + Pt 0.000000 17.603664 2.263213 + Pt 4.157788 15.203165 2.263213 + Pt 2.771859 17.603664 2.263213 + Pt 6.929646 15.203165 2.263213 + Pt 5.543717 17.603664 2.263213 + Pt 9.701505 15.203165 2.263213 + Pt 8.315576 17.603664 2.263213 + Pt 12.473363 15.203165 2.263213 + Pt 11.087434 17.603664 2.263213 + Pt 15.245222 15.203165 2.263213 + Pt 13.859293 17.603664 2.263213 + Pt 18.017080 15.203165 2.263213 + Pt 16.631151 17.603664 2.263213 + Pt 20.788939 15.203165 2.263213 + Pt 19.403009 17.603664 2.263213 + Pt 23.560799 15.203165 2.263213 + Pt 22.174868 17.603664 2.263213 + Pt 26.332657 15.203165 2.263213 + Pt 24.946728 17.603664 2.263213 + Pt 29.104515 15.203165 2.263213 + Pt 27.718584 17.603664 2.263213 + Pt 31.876373 15.203165 2.263213 + Pt 30.490444 17.603664 2.263213 + Pt 1.385929 20.004166 2.263213 + Pt 0.000000 22.404665 2.263213 + Pt 4.157788 20.004166 2.263213 + Pt 2.771859 22.404665 2.263213 + Pt 6.929646 20.004166 2.263213 + Pt 5.543717 22.404665 2.263213 + Pt 9.701505 20.004166 2.263213 + Pt 8.315576 22.404665 2.263213 + Pt 12.473363 20.004166 2.263213 + Pt 11.087434 22.404665 2.263213 + Pt 15.245222 20.004166 2.263213 + Pt 13.859293 22.404665 2.263213 + Pt 18.017080 20.004166 2.263213 + Pt 16.631151 22.404665 2.263213 + Pt 20.788939 20.004166 2.263213 + Pt 19.403009 22.404665 2.263213 + Pt 23.560799 20.004166 2.263213 + Pt 22.174868 22.404665 2.263213 + Pt 26.332657 20.004166 2.263213 + Pt 24.946728 22.404665 2.263213 + Pt 29.104515 20.004166 2.263213 + Pt 27.718584 22.404665 2.263213 + Pt 31.876373 20.004166 2.263213 + Pt 30.490444 22.404665 2.263213 + Pt 1.385929 24.805164 2.263213 + Pt 0.000000 27.205664 2.263213 + Pt 4.157788 24.805164 2.263213 + Pt 2.771859 27.205664 2.263213 + Pt 6.929646 24.805164 2.263213 + Pt 5.543717 27.205664 2.263213 + Pt 9.701505 24.805164 2.263213 + Pt 8.315576 27.205664 2.263213 + Pt 12.473363 24.805164 2.263213 + Pt 11.087434 27.205664 2.263213 + Pt 15.245222 24.805164 2.263213 + Pt 13.859293 27.205664 2.263213 + Pt 18.017080 24.805164 2.263213 + Pt 16.631151 27.205664 2.263213 + Pt 20.788939 24.805164 2.263213 + Pt 19.403009 27.205664 2.263213 + Pt 23.560799 24.805164 2.263213 + Pt 22.174868 27.205664 2.263213 + Pt 26.332657 24.805164 2.263213 + Pt 24.946728 27.205664 2.263213 + Pt 29.104515 24.805164 2.263213 + Pt 27.718584 27.205664 2.263213 + Pt 31.876373 24.805164 2.263213 + Pt 30.490444 27.205664 2.263213 + Pt 0.000000 1.600333 4.526426 + Pt 1.385929 -0.800167 4.526426 + Pt 2.771859 1.600333 4.526426 + Pt 4.157788 -0.800167 4.526426 + Pt 5.543717 1.600333 4.526426 + Pt 6.929646 -0.800167 4.526426 + Pt 8.315576 1.600333 4.526426 + Pt 9.701505 -0.800167 4.526426 + Pt 11.087434 1.600333 4.526426 + Pt 12.473363 -0.800167 4.526426 + Pt 13.859293 1.600333 4.526426 + Pt 15.245222 -0.800167 4.526426 + Pt 16.631151 1.600333 4.526426 + Pt 18.017080 -0.800167 4.526426 + Pt 19.403009 1.600333 4.526426 + Pt 20.788939 -0.800167 4.526426 + Pt 22.174868 1.600333 4.526426 + Pt 23.560799 -0.800167 4.526426 + Pt 24.946728 1.600333 4.526426 + Pt 26.332657 -0.800167 4.526426 + Pt 27.718584 1.600333 4.526426 + Pt 29.104515 -0.800167 4.526426 + Pt 30.490444 1.600333 4.526426 + Pt 31.876373 -0.800167 4.526426 + Pt 0.000000 6.401333 4.526426 + Pt 1.385929 4.000833 4.526426 + Pt 2.771859 6.401333 4.526426 + Pt 4.157788 4.000833 4.526426 + Pt 5.543717 6.401333 4.526426 + Pt 6.929646 4.000833 4.526426 + Pt 8.315576 6.401333 4.526426 + Pt 9.701505 4.000833 4.526426 + Pt 11.087434 6.401333 4.526426 + Pt 12.473363 4.000833 4.526426 + Pt 13.859293 6.401333 4.526426 + Pt 15.245222 4.000833 4.526426 + Pt 16.631151 6.401333 4.526426 + Pt 18.017080 4.000833 4.526426 + Pt 19.403009 6.401333 4.526426 + Pt 20.788939 4.000833 4.526426 + Pt 22.174868 6.401333 4.526426 + Pt 23.560799 4.000833 4.526426 + Pt 24.946728 6.401333 4.526426 + Pt 26.332657 4.000833 4.526426 + Pt 27.718584 6.401333 4.526426 + Pt 29.104515 4.000833 4.526426 + Pt 30.490444 6.401333 4.526426 + Pt 31.876373 4.000833 4.526426 + Pt 0.000000 11.202332 4.526426 + Pt 1.385929 8.801833 4.526426 + Pt 2.771859 11.202332 4.526426 + Pt 4.157788 8.801833 4.526426 + Pt 5.543717 11.202332 4.526426 + Pt 6.929646 8.801833 4.526426 + Pt 8.315576 11.202332 4.526426 + Pt 9.701505 8.801833 4.526426 + Pt 11.087434 11.202332 4.526426 + Pt 12.473363 8.801833 4.526426 + Pt 13.859293 11.202332 4.526426 + Pt 15.245222 8.801833 4.526426 + Pt 16.631151 11.202332 4.526426 + Pt 18.017080 8.801833 4.526426 + Pt 19.403009 11.202332 4.526426 + Pt 20.788939 8.801833 4.526426 + Pt 22.174868 11.202332 4.526426 + Pt 23.560799 8.801833 4.526426 + Pt 24.946728 11.202332 4.526426 + Pt 26.332657 8.801833 4.526426 + Pt 27.718584 11.202332 4.526426 + Pt 29.104515 8.801833 4.526426 + Pt 30.490444 11.202332 4.526426 + Pt 31.876373 8.801833 4.526426 + Pt 0.000000 16.003332 4.526426 + Pt 1.385929 13.602832 4.526426 + Pt 2.771859 16.003332 4.526426 + Pt 4.157788 13.602832 4.526426 + Pt 5.543717 16.003332 4.526426 + Pt 6.929646 13.602832 4.526426 + Pt 8.315576 16.003332 4.526426 + Pt 9.701505 13.602832 4.526426 + Pt 11.087434 16.003332 4.526426 + Pt 12.473363 13.602832 4.526426 + Pt 13.859293 16.003332 4.526426 + Pt 15.245222 13.602832 4.526426 + Pt 16.631151 16.003332 4.526426 + Pt 18.017080 13.602832 4.526426 + Pt 19.403009 16.003332 4.526426 + Pt 20.788939 13.602832 4.526426 + Pt 22.174868 16.003332 4.526426 + Pt 23.560799 13.602832 4.526426 + Pt 24.946728 16.003332 4.526426 + Pt 26.332657 13.602832 4.526426 + Pt 27.718584 16.003332 4.526426 + Pt 29.104515 13.602832 4.526426 + Pt 30.490444 16.003332 4.526426 + Pt 31.876373 13.602832 4.526426 + Pt 0.000000 20.804333 4.526426 + Pt 1.385929 18.403831 4.526426 + Pt 2.771859 20.804333 4.526426 + Pt 4.157788 18.403831 4.526426 + Pt 5.543717 20.804333 4.526426 + Pt 6.929646 18.403831 4.526426 + Pt 8.315576 20.804333 4.526426 + Pt 9.701505 18.403831 4.526426 + Pt 11.087434 20.804333 4.526426 + Pt 12.473363 18.403831 4.526426 + Pt 13.859293 20.804333 4.526426 + Pt 15.245222 18.403831 4.526426 + Pt 16.631151 20.804333 4.526426 + Pt 18.017080 18.403831 4.526426 + Pt 19.403009 20.804333 4.526426 + Pt 20.788939 18.403831 4.526426 + Pt 22.174868 20.804333 4.526426 + Pt 23.560799 18.403831 4.526426 + Pt 24.946728 20.804333 4.526426 + Pt 26.332657 18.403831 4.526426 + Pt 27.718584 20.804333 4.526426 + Pt 29.104515 18.403831 4.526426 + Pt 30.490444 20.804333 4.526426 + Pt 31.876373 18.403831 4.526426 + Pt 0.000000 25.605331 4.526426 + Pt 1.385929 23.204830 4.526426 + Pt 2.771859 25.605331 4.526426 + Pt 4.157788 23.204830 4.526426 + Pt 5.543717 25.605331 4.526426 + Pt 6.929646 23.204830 4.526426 + Pt 8.315576 25.605331 4.526426 + Pt 9.701505 23.204830 4.526426 + Pt 11.087434 25.605331 4.526426 + Pt 12.473363 23.204830 4.526426 + Pt 13.859293 25.605331 4.526426 + Pt 15.245222 23.204830 4.526426 + Pt 16.631151 25.605331 4.526426 + Pt 18.017080 23.204830 4.526426 + Pt 19.403009 25.605331 4.526426 + Pt 20.788939 23.204830 4.526426 + Pt 22.174868 25.605331 4.526426 + Pt 23.560799 23.204830 4.526426 + Pt 24.946728 25.605331 4.526426 + Pt 26.332657 23.204830 4.526426 + Pt 27.718584 25.605331 4.526426 + Pt 29.104515 23.204830 4.526426 + Pt 30.490444 25.605331 4.526426 + Pt 31.876373 23.204830 4.526426 + Pt 0.000000 0.000000 6.789640 + Pt 1.385929 2.400500 6.789640 + Pt 2.771859 0.000000 6.789640 + Pt 4.157788 2.400500 6.789640 + Pt 5.543717 0.000000 6.789640 + Pt 6.929646 2.400500 6.789640 + Pt 8.315576 0.000000 6.789640 + Pt 9.701505 2.400500 6.789640 + Pt 11.087434 0.000000 6.789640 + Pt 12.473363 2.400500 6.789640 + Pt 13.859293 0.000000 6.789640 + Pt 15.245222 2.400500 6.789640 + Pt 16.631151 0.000000 6.789640 + Pt 18.017080 2.400500 6.789640 + Pt 19.403009 0.000000 6.789640 + Pt 20.788939 2.400500 6.789640 + Pt 22.174868 0.000000 6.789640 + Pt 23.560799 2.400500 6.789640 + Pt 24.946728 0.000000 6.789640 + Pt 26.332657 2.400500 6.789640 + Pt 27.718584 0.000000 6.789640 + Pt 29.104515 2.400500 6.789640 + Pt 30.490444 0.000000 6.789640 + Pt 31.876373 2.400500 6.789640 + Pt 0.000000 4.801000 6.789640 + Pt 1.385929 7.201499 6.789640 + Pt 2.771859 4.801000 6.789640 + Pt 4.157788 7.201499 6.789640 + Pt 5.543717 4.801000 6.789640 + Pt 6.929646 7.201499 6.789640 + Pt 8.315576 4.801000 6.789640 + Pt 9.701505 7.201499 6.789640 + Pt 11.087434 4.801000 6.789640 + Pt 12.473363 7.201499 6.789640 + Pt 13.859293 4.801000 6.789640 + Pt 15.245222 7.201499 6.789640 + Pt 16.631151 4.801000 6.789640 + Pt 18.017080 7.201499 6.789640 + Pt 19.403009 4.801000 6.789640 + Pt 20.788939 7.201499 6.789640 + Pt 22.174868 4.801000 6.789640 + Pt 23.560799 7.201499 6.789640 + Pt 24.946728 4.801000 6.789640 + Pt 26.332657 7.201499 6.789640 + Pt 27.718584 4.801000 6.789640 + Pt 29.104515 7.201499 6.789640 + Pt 30.490444 4.801000 6.789640 + Pt 31.876373 7.201499 6.789640 + Pt 0.000000 9.601999 6.789640 + Pt 1.385929 12.002499 6.789640 + Pt 2.771859 9.601999 6.789640 + Pt 4.157788 12.002499 6.789640 + Pt 5.543717 9.601999 6.789640 + Pt 6.929646 12.002499 6.789640 + Pt 8.315576 9.601999 6.789640 + Pt 9.701505 12.002499 6.789640 + Pt 11.087434 9.601999 6.789640 + Pt 12.473363 12.002499 6.789640 + Pt 13.859293 9.601999 6.789640 + Pt 15.245222 12.002499 6.789640 + Pt 16.631151 9.601999 6.789640 + Pt 18.017080 12.002499 6.789640 + Pt 19.403009 9.601999 6.789640 + Pt 20.788939 12.002499 6.789640 + Pt 22.174868 9.601999 6.789640 + Pt 23.560799 12.002499 6.789640 + Pt 24.946728 9.601999 6.789640 + Pt 26.332657 12.002499 6.789640 + Pt 27.718584 9.601999 6.789640 + Pt 29.104515 12.002499 6.789640 + Pt 30.490444 9.601999 6.789640 + Pt 31.876373 12.002499 6.789640 + Pt 0.000000 14.402999 6.789640 + Pt 1.385929 16.803499 6.789640 + Pt 2.771859 14.402999 6.789640 + Pt 4.157788 16.803499 6.789640 + Pt 5.543717 14.402999 6.789640 + Pt 6.929646 16.803499 6.789640 + Pt 8.315576 14.402999 6.789640 + Pt 9.701505 16.803499 6.789640 + Pt 11.087434 14.402999 6.789640 + Pt 12.473363 16.803499 6.789640 + Pt 13.859293 14.402999 6.789640 + Pt 15.245222 16.803499 6.789640 + Pt 16.631151 14.402999 6.789640 + Pt 18.017080 16.803499 6.789640 + Pt 19.403009 14.402999 6.789640 + Pt 20.788939 16.803499 6.789640 + Pt 22.174868 14.402999 6.789640 + Pt 23.560799 16.803499 6.789640 + Pt 24.946728 14.402999 6.789640 + Pt 26.332657 16.803499 6.789640 + Pt 27.718584 14.402999 6.789640 + Pt 29.104515 16.803499 6.789640 + Pt 30.490444 14.402999 6.789640 + Pt 31.876373 16.803499 6.789640 + Pt 0.000000 19.203999 6.789640 + Pt 1.385929 21.604498 6.789640 + Pt 2.771859 19.203999 6.789640 + Pt 4.157788 21.604498 6.789640 + Pt 5.543717 19.203999 6.789640 + Pt 6.929646 21.604498 6.789640 + Pt 8.315576 19.203999 6.789640 + Pt 9.701505 21.604498 6.789640 + Pt 11.087434 19.203999 6.789640 + Pt 12.473363 21.604498 6.789640 + Pt 13.859293 19.203999 6.789640 + Pt 15.245222 21.604498 6.789640 + Pt 16.631151 19.203999 6.789640 + Pt 18.017080 21.604498 6.789640 + Pt 19.403009 19.203999 6.789640 + Pt 20.788939 21.604498 6.789640 + Pt 22.174868 19.203999 6.789640 + Pt 23.560799 21.604498 6.789640 + Pt 24.946728 19.203999 6.789640 + Pt 26.332657 21.604498 6.789640 + Pt 27.718584 19.203999 6.789640 + Pt 29.104515 21.604498 6.789640 + Pt 30.490444 19.203999 6.789640 + Pt 31.876373 21.604498 6.789640 + Pt 0.000000 24.004997 6.789640 + Pt 1.385929 26.405499 6.789640 + Pt 2.771859 24.004997 6.789640 + Pt 4.157788 26.405499 6.789640 + Pt 5.543717 24.004997 6.789640 + Pt 6.929646 26.405499 6.789640 + Pt 8.315576 24.004997 6.789640 + Pt 9.701505 26.405499 6.789640 + Pt 11.087434 24.004997 6.789640 + Pt 12.473363 26.405499 6.789640 + Pt 13.859293 24.004997 6.789640 + Pt 15.245222 26.405499 6.789640 + Pt 16.631151 24.004997 6.789640 + Pt 18.017080 26.405499 6.789640 + Pt 19.403009 24.004997 6.789640 + Pt 20.788939 26.405499 6.789640 + Pt 22.174868 24.004997 6.789640 + Pt 23.560799 26.405499 6.789640 + Pt 24.946728 24.004997 6.789640 + Pt 26.332657 26.405499 6.789640 + Pt 27.718584 24.004997 6.789640 + Pt 29.104515 26.405499 6.789640 + Pt 30.490444 24.004997 6.789640 + Pt 31.876373 26.405499 6.789640 + O 19.957378 9.601999 9.500000 + H 20.744965 9.070766 9.500000 + H 19.194000 9.036531 9.500000 + O 16.631149 9.601999 9.500000 + H 17.418736 9.070766 9.500000 + H 15.867771 9.036531 9.500000 + O 13.304919 9.601999 9.500000 + H 14.092505 9.070766 9.500000 + H 12.541541 9.036531 9.500000 + O 18.017078 12.002500 9.500000 + H 18.804665 11.471266 9.500000 + H 17.253700 11.437031 9.500000 + O 14.690848 12.002500 9.500000 + H 13.927470 11.437031 9.500000 + O 11.364618 12.002500 9.500000 + H 12.152205 11.471266 9.500000 + H 10.601241 11.437031 9.500000 + O 19.957378 14.402999 9.500000 + H 20.744965 13.871766 9.500000 + H 19.194000 13.837531 9.500000 + O 16.631149 14.402999 9.500000 + H 17.418736 13.871766 9.500000 + H 15.867771 13.837531 9.500000 + O 13.304919 14.402999 9.500000 + H 14.092505 13.871766 9.500000 + H 12.541541 13.837531 9.500000 + O 18.017078 16.803499 9.500000 + H 18.804665 16.272266 9.500000 + O 10.141243 21.540981 12.195313 + H 10.928829 21.009748 12.195313 + H 9.377865 20.975513 12.195313 + O 11.364618 16.803499 9.500000 + H 12.152205 16.272266 9.500000 + H 10.601241 16.238031 9.500000 + O 14.760218 16.858431 9.564967 + H 15.547805 16.327198 9.564967 + H 20.005516 15.382848 9.388158 + H 10.182713 22.459053 12.208541 + H 16.606657 10.660907 9.495722 + O 6.364618 18.803499 9.500000 + H 7.152205 18.272266 9.500000 + H 5.601241 18.238031 9.500000 + H 6.350836 19.947403 9.474522 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-6/siepmann_sprik_OH.inp b/tests/Fist/regtest-6/siepmann_sprik_OH.inp index 1d725977e5..5a982dd849 100644 --- a/tests/Fist/regtest-6/siepmann_sprik_OH.inp +++ b/tests/Fist/regtest-6/siepmann_sprik_OH.inp @@ -7,652 +7,652 @@ &MD ENSEMBLE NVE STEPS 2 - TIMESTEP 0.1 TEMPERATURE 4000.0 + TIMESTEP 0.1 &END MD &END MOTION &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 1 2 3 + FORCE_EVAL_ORDER 1 2 3 MULTIPLE_SUBSYS T -&END +&END MULTIPLE_FORCE_EVALS &FORCE_EVAL METHOD MIXED &MIXED GROUP_PARTITION 1 1 - MIXING_TYPE GENMIX - &GENERIC - # X: Energy force_eval 2 - # Y: Energy force_eval 3 - MIXING_FUNCTION X+Y - VARIABLES X Y - &END - &PRINT - &DIPOLE OFF - &END - &END - &END + MIXING_TYPE GENMIX + &GENERIC + # X: Energy force_eval 2 + # Y: Energy force_eval 3 + MIXING_FUNCTION X+Y + VARIABLES X Y + &END GENERIC + &PRINT + &DIPOLE OFF + &END DIPOLE + &END PRINT + &END MIXED &SUBSYS &CELL - ABC 33.2623 28.8060 35.0 - ALPHA_BETA_GAMMA 90.0 90.0 90.0 + ABC 33.2623 28.8060 35.0 + ALPHA_BETA_GAMMA 90.0 90.0 90.0 &END CELL &COORD -Pt 0.000000 0.000000 0.000000 -Pt 1.385929 2.400500 0.000000 -Pt 2.771859 0.000000 0.000000 -Pt 4.157788 2.400500 0.000000 -Pt 5.543717 0.000000 0.000000 -Pt 6.929646 2.400500 0.000000 -Pt 8.315576 0.000000 0.000000 -Pt 9.701505 2.400500 0.000000 -Pt 11.087434 0.000000 0.000000 -Pt 12.473363 2.400500 0.000000 -Pt 13.859293 0.000000 0.000000 -Pt 15.245222 2.400500 0.000000 -Pt 16.631151 0.000000 0.000000 -Pt 18.017080 2.400500 0.000000 -Pt 19.403010 0.000000 0.000000 -Pt 20.788939 2.400500 0.000000 -Pt 22.174868 0.000000 0.000000 -Pt 23.560798 2.400500 0.000000 -Pt 24.946727 0.000000 0.000000 -Pt 26.332656 2.400500 0.000000 -Pt 27.718585 0.000000 0.000000 -Pt 29.104515 2.400500 0.000000 -Pt 30.490444 0.000000 0.000000 -Pt 31.876373 2.400500 0.000000 -Pt 0.000000 4.801000 0.000000 -Pt 1.385929 7.201499 0.000000 -Pt 2.771859 4.801000 0.000000 -Pt 4.157788 7.201499 0.000000 -Pt 5.543717 4.801000 0.000000 -Pt 6.929646 7.201499 0.000000 -Pt 8.315576 4.801000 0.000000 -Pt 9.701505 7.201499 0.000000 -Pt 11.087434 4.801000 0.000000 -Pt 12.473363 7.201499 0.000000 -Pt 13.859293 4.801000 0.000000 -Pt 15.245222 7.201499 0.000000 -Pt 16.631151 4.801000 0.000000 -Pt 18.017080 7.201499 0.000000 -Pt 19.403010 4.801000 0.000000 -Pt 20.788939 7.201499 0.000000 -Pt 22.174868 4.801000 0.000000 -Pt 23.560798 7.201499 0.000000 -Pt 24.946727 4.801000 0.000000 -Pt 26.332656 7.201499 0.000000 -Pt 27.718585 4.801000 0.000000 -Pt 29.104515 7.201499 0.000000 -Pt 30.490444 4.801000 0.000000 -Pt 31.876373 7.201499 0.000000 -Pt 0.000000 9.601999 0.000000 -Pt 1.385929 12.002499 0.000000 -Pt 2.771859 9.601999 0.000000 -Pt 4.157788 12.002499 0.000000 -Pt 5.543717 9.601999 0.000000 -Pt 6.929646 12.002499 0.000000 -Pt 8.315576 9.601999 0.000000 -Pt 9.701505 12.002499 0.000000 -Pt 11.087434 9.601999 0.000000 -Pt 12.473363 12.002499 0.000000 -Pt 13.859293 9.601999 0.000000 -Pt 15.245222 12.002499 0.000000 -Pt 16.631151 9.601999 0.000000 -Pt 18.017080 12.002499 0.000000 -Pt 19.403010 9.601999 0.000000 -Pt 20.788939 12.002499 0.000000 -Pt 22.174868 9.601999 0.000000 -Pt 23.560798 12.002499 0.000000 -Pt 24.946727 9.601999 0.000000 -Pt 26.332656 12.002499 0.000000 -Pt 27.718585 9.601999 0.000000 -Pt 29.104515 12.002499 0.000000 -Pt 30.490444 9.601999 0.000000 -Pt 31.876373 12.002499 0.000000 -Pt 0.000000 14.402999 0.000000 -Pt 1.385929 16.803499 0.000000 -Pt 2.771859 14.402999 0.000000 -Pt 4.157788 16.803499 0.000000 -Pt 5.543717 14.402999 0.000000 -Pt 6.929646 16.803499 0.000000 -Pt 8.315576 14.402999 0.000000 -Pt 9.701505 16.803499 0.000000 -Pt 11.087434 14.402999 0.000000 -Pt 12.473363 16.803499 0.000000 -Pt 13.859293 14.402999 0.000000 -Pt 15.245222 16.803499 0.000000 -Pt 16.631151 14.402999 0.000000 -Pt 18.017080 16.803499 0.000000 -Pt 19.403010 14.402999 0.000000 -Pt 20.788939 16.803499 0.000000 -Pt 22.174868 14.402999 0.000000 -Pt 23.560798 16.803499 0.000000 -Pt 24.946727 14.402999 0.000000 -Pt 26.332656 16.803499 0.000000 -Pt 27.718585 14.402999 0.000000 -Pt 29.104515 16.803499 0.000000 -Pt 30.490444 14.402999 0.000000 -Pt 31.876373 16.803499 0.000000 -Pt 0.000000 19.203998 0.000000 -Pt 1.385929 21.604498 0.000000 -Pt 2.771859 19.203998 0.000000 -Pt 4.157788 21.604498 0.000000 -Pt 5.543717 19.203998 0.000000 -Pt 6.929646 21.604498 0.000000 -Pt 8.315576 19.203998 0.000000 -Pt 9.701505 21.604498 0.000000 -Pt 11.087434 19.203998 0.000000 -Pt 12.473363 21.604498 0.000000 -Pt 13.859293 19.203998 0.000000 -Pt 15.245222 21.604498 0.000000 -Pt 16.631151 19.203998 0.000000 -Pt 18.017080 21.604498 0.000000 -Pt 19.403010 19.203998 0.000000 -Pt 20.788939 21.604498 0.000000 -Pt 22.174868 19.203998 0.000000 -Pt 23.560798 21.604498 0.000000 -Pt 24.946727 19.203998 0.000000 -Pt 26.332656 21.604498 0.000000 -Pt 27.718585 19.203998 0.000000 -Pt 29.104515 21.604498 0.000000 -Pt 30.490444 19.203998 0.000000 -Pt 31.876373 21.604498 0.000000 -Pt 0.000000 24.004998 0.000000 -Pt 1.385929 26.405498 0.000000 -Pt 2.771859 24.004998 0.000000 -Pt 4.157788 26.405498 0.000000 -Pt 5.543717 24.004998 0.000000 -Pt 6.929646 26.405498 0.000000 -Pt 8.315576 24.004998 0.000000 -Pt 9.701505 26.405498 0.000000 -Pt 11.087434 24.004998 0.000000 -Pt 12.473363 26.405498 0.000000 -Pt 13.859293 24.004998 0.000000 -Pt 15.245222 26.405498 0.000000 -Pt 16.631151 24.004998 0.000000 -Pt 18.017080 26.405498 0.000000 -Pt 19.403010 24.004998 0.000000 -Pt 20.788939 26.405498 0.000000 -Pt 22.174868 24.004998 0.000000 -Pt 23.560798 26.405498 0.000000 -Pt 24.946727 24.004998 0.000000 -Pt 26.332656 26.405498 0.000000 -Pt 27.718585 24.004998 0.000000 -Pt 29.104515 26.405498 0.000000 -Pt 30.490444 24.004998 0.000000 -Pt 31.876373 26.405498 0.000000 -Pt 1.385929 0.800167 2.263213 -Pt 0.000000 3.200666 2.263213 -Pt 4.157788 0.800167 2.263213 -Pt 2.771859 3.200666 2.263213 -Pt 6.929646 0.800167 2.263213 -Pt 5.543717 3.200666 2.263213 -Pt 9.701505 0.800167 2.263213 -Pt 8.315576 3.200666 2.263213 -Pt 12.473363 0.800167 2.263213 -Pt 11.087434 3.200666 2.263213 -Pt 15.245222 0.800167 2.263213 -Pt 13.859293 3.200666 2.263213 -Pt 18.017080 0.800167 2.263213 -Pt 16.631151 3.200666 2.263213 -Pt 20.788939 0.800167 2.263213 -Pt 19.403010 3.200666 2.263213 -Pt 23.560798 0.800167 2.263213 -Pt 22.174868 3.200666 2.263213 -Pt 26.332656 0.800167 2.263213 -Pt 24.946727 3.200666 2.263213 -Pt 29.104515 0.800167 2.263213 -Pt 27.718585 3.200666 2.263213 -Pt 31.876373 0.800167 2.263213 -Pt 30.490444 3.200666 2.263213 -Pt 1.385929 5.601166 2.263213 -Pt 0.000000 8.001666 2.263213 -Pt 4.157788 5.601166 2.263213 -Pt 2.771859 8.001666 2.263213 -Pt 6.929646 5.601166 2.263213 -Pt 5.543717 8.001666 2.263213 -Pt 9.701505 5.601166 2.263213 -Pt 8.315576 8.001666 2.263213 -Pt 12.473363 5.601166 2.263213 -Pt 11.087434 8.001666 2.263213 -Pt 15.245222 5.601166 2.263213 -Pt 13.859293 8.001666 2.263213 -Pt 18.017080 5.601166 2.263213 -Pt 16.631151 8.001666 2.263213 -Pt 20.788939 5.601166 2.263213 -Pt 19.403010 8.001666 2.263213 -Pt 23.560798 5.601166 2.263213 -Pt 22.174868 8.001666 2.263213 -Pt 26.332656 5.601166 2.263213 -Pt 24.946727 8.001666 2.263213 -Pt 29.104515 5.601166 2.263213 -Pt 27.718585 8.001666 2.263213 -Pt 31.876373 5.601166 2.263213 -Pt 30.490444 8.001666 2.263213 -Pt 1.385929 10.402166 2.263213 -Pt 0.000000 12.802666 2.263213 -Pt 4.157788 10.402166 2.263213 -Pt 2.771859 12.802666 2.263213 -Pt 6.929646 10.402166 2.263213 -Pt 5.543717 12.802666 2.263213 -Pt 9.701505 10.402166 2.263213 -Pt 8.315576 12.802666 2.263213 -Pt 12.473363 10.402166 2.263213 -Pt 11.087434 12.802666 2.263213 -Pt 15.245222 10.402166 2.263213 -Pt 13.859293 12.802666 2.263213 -Pt 18.017080 10.402166 2.263213 -Pt 16.631151 12.802666 2.263213 -Pt 20.788939 10.402166 2.263213 -Pt 19.403010 12.802666 2.263213 -Pt 23.560798 10.402166 2.263213 -Pt 22.174868 12.802666 2.263213 -Pt 26.332656 10.402166 2.263213 -Pt 24.946727 12.802666 2.263213 -Pt 29.104515 10.402166 2.263213 -Pt 27.718585 12.802666 2.263213 -Pt 31.876373 10.402166 2.263213 -Pt 30.490444 12.802666 2.263213 -Pt 1.385929 15.203165 2.263213 -Pt 0.000000 17.603665 2.263213 -Pt 4.157788 15.203165 2.263213 -Pt 2.771859 17.603665 2.263213 -Pt 6.929646 15.203165 2.263213 -Pt 5.543717 17.603665 2.263213 -Pt 9.701505 15.203165 2.263213 -Pt 8.315576 17.603665 2.263213 -Pt 12.473363 15.203165 2.263213 -Pt 11.087434 17.603665 2.263213 -Pt 15.245222 15.203165 2.263213 -Pt 13.859293 17.603665 2.263213 -Pt 18.017080 15.203165 2.263213 -Pt 16.631151 17.603665 2.263213 -Pt 20.788939 15.203165 2.263213 -Pt 19.403010 17.603665 2.263213 -Pt 23.560798 15.203165 2.263213 -Pt 22.174868 17.603665 2.263213 -Pt 26.332656 15.203165 2.263213 -Pt 24.946727 17.603665 2.263213 -Pt 29.104515 15.203165 2.263213 -Pt 27.718585 17.603665 2.263213 -Pt 31.876373 15.203165 2.263213 -Pt 30.490444 17.603665 2.263213 -Pt 1.385929 20.004165 2.263213 -Pt 0.000000 22.404665 2.263213 -Pt 4.157788 20.004165 2.263213 -Pt 2.771859 22.404665 2.263213 -Pt 6.929646 20.004165 2.263213 -Pt 5.543717 22.404665 2.263213 -Pt 9.701505 20.004165 2.263213 -Pt 8.315576 22.404665 2.263213 -Pt 12.473363 20.004165 2.263213 -Pt 11.087434 22.404665 2.263213 -Pt 15.245222 20.004165 2.263213 -Pt 13.859293 22.404665 2.263213 -Pt 18.017080 20.004165 2.263213 -Pt 16.631151 22.404665 2.263213 -Pt 20.788939 20.004165 2.263213 -Pt 19.403010 22.404665 2.263213 -Pt 23.560798 20.004165 2.263213 -Pt 22.174868 22.404665 2.263213 -Pt 26.332656 20.004165 2.263213 -Pt 24.946727 22.404665 2.263213 -Pt 29.104515 20.004165 2.263213 -Pt 27.718585 22.404665 2.263213 -Pt 31.876373 20.004165 2.263213 -Pt 30.490444 22.404665 2.263213 -Pt 1.385929 24.805165 2.263213 -Pt 0.000000 27.205664 2.263213 -Pt 4.157788 24.805165 2.263213 -Pt 2.771859 27.205664 2.263213 -Pt 6.929646 24.805165 2.263213 -Pt 5.543717 27.205664 2.263213 -Pt 9.701505 24.805165 2.263213 -Pt 8.315576 27.205664 2.263213 -Pt 12.473363 24.805165 2.263213 -Pt 11.087434 27.205664 2.263213 -Pt 15.245222 24.805165 2.263213 -Pt 13.859293 27.205664 2.263213 -Pt 18.017080 24.805165 2.263213 -Pt 16.631151 27.205664 2.263213 -Pt 20.788939 24.805165 2.263213 -Pt 19.403010 27.205664 2.263213 -Pt 23.560798 24.805165 2.263213 -Pt 22.174868 27.205664 2.263213 -Pt 26.332656 24.805165 2.263213 -Pt 24.946727 27.205664 2.263213 -Pt 29.104515 24.805165 2.263213 -Pt 27.718585 27.205664 2.263213 -Pt 31.876373 24.805165 2.263213 -Pt 30.490444 27.205664 2.263213 -Pt 0.000000 1.600333 4.526426 -Pt 1.385929 -0.800167 4.526426 -Pt 2.771859 1.600333 4.526426 -Pt 4.157788 -0.800167 4.526426 -Pt 5.543717 1.600333 4.526426 -Pt 6.929646 -0.800167 4.526426 -Pt 8.315576 1.600333 4.526426 -Pt 9.701505 -0.800167 4.526426 -Pt 11.087434 1.600333 4.526426 -Pt 12.473363 -0.800167 4.526426 -Pt 13.859293 1.600333 4.526426 -Pt 15.245222 -0.800167 4.526426 -Pt 16.631151 1.600333 4.526426 -Pt 18.017080 -0.800167 4.526426 -Pt 19.403010 1.600333 4.526426 -Pt 20.788939 -0.800167 4.526426 -Pt 22.174868 1.600333 4.526426 -Pt 23.560798 -0.800167 4.526426 -Pt 24.946727 1.600333 4.526426 -Pt 26.332656 -0.800167 4.526426 -Pt 27.718585 1.600333 4.526426 -Pt 29.104515 -0.800167 4.526426 -Pt 30.490444 1.600333 4.526426 -Pt 31.876373 -0.800167 4.526426 -Pt 0.000000 6.401333 4.526426 -Pt 1.385929 4.000833 4.526426 -Pt 2.771859 6.401333 4.526426 -Pt 4.157788 4.000833 4.526426 -Pt 5.543717 6.401333 4.526426 -Pt 6.929646 4.000833 4.526426 -Pt 8.315576 6.401333 4.526426 -Pt 9.701505 4.000833 4.526426 -Pt 11.087434 6.401333 4.526426 -Pt 12.473363 4.000833 4.526426 -Pt 13.859293 6.401333 4.526426 -Pt 15.245222 4.000833 4.526426 -Pt 16.631151 6.401333 4.526426 -Pt 18.017080 4.000833 4.526426 -Pt 19.403010 6.401333 4.526426 -Pt 20.788939 4.000833 4.526426 -Pt 22.174868 6.401333 4.526426 -Pt 23.560798 4.000833 4.526426 -Pt 24.946727 6.401333 4.526426 -Pt 26.332656 4.000833 4.526426 -Pt 27.718585 6.401333 4.526426 -Pt 29.104515 4.000833 4.526426 -Pt 30.490444 6.401333 4.526426 -Pt 31.876373 4.000833 4.526426 -Pt 0.000000 11.202332 4.526426 -Pt 1.385929 8.801833 4.526426 -Pt 2.771859 11.202332 4.526426 -Pt 4.157788 8.801833 4.526426 -Pt 5.543717 11.202332 4.526426 -Pt 6.929646 8.801833 4.526426 -Pt 8.315576 11.202332 4.526426 -Pt 9.701505 8.801833 4.526426 -Pt 11.087434 11.202332 4.526426 -Pt 12.473363 8.801833 4.526426 -Pt 13.859293 11.202332 4.526426 -Pt 15.245222 8.801833 4.526426 -Pt 16.631151 11.202332 4.526426 -Pt 18.017080 8.801833 4.526426 -Pt 19.403010 11.202332 4.526426 -Pt 20.788939 8.801833 4.526426 -Pt 22.174868 11.202332 4.526426 -Pt 23.560798 8.801833 4.526426 -Pt 24.946727 11.202332 4.526426 -Pt 26.332656 8.801833 4.526426 -Pt 27.718585 11.202332 4.526426 -Pt 29.104515 8.801833 4.526426 -Pt 30.490444 11.202332 4.526426 -Pt 31.876373 8.801833 4.526426 -Pt 0.000000 16.003332 4.526426 -Pt 1.385929 13.602832 4.526426 -Pt 2.771859 16.003332 4.526426 -Pt 4.157788 13.602832 4.526426 -Pt 5.543717 16.003332 4.526426 -Pt 6.929646 13.602832 4.526426 -Pt 8.315576 16.003332 4.526426 -Pt 9.701505 13.602832 4.526426 -Pt 11.087434 16.003332 4.526426 -Pt 12.473363 13.602832 4.526426 -Pt 13.859293 16.003332 4.526426 -Pt 15.245222 13.602832 4.526426 -Pt 16.631151 16.003332 4.526426 -Pt 18.017080 13.602832 4.526426 -Pt 19.403010 16.003332 4.526426 -Pt 20.788939 13.602832 4.526426 -Pt 22.174868 16.003332 4.526426 -Pt 23.560798 13.602832 4.526426 -Pt 24.946727 16.003332 4.526426 -Pt 26.332656 13.602832 4.526426 -Pt 27.718585 16.003332 4.526426 -Pt 29.104515 13.602832 4.526426 -Pt 30.490444 16.003332 4.526426 -Pt 31.876373 13.602832 4.526426 -Pt 0.000000 20.804332 4.526426 -Pt 1.385929 18.403832 4.526426 -Pt 2.771859 20.804332 4.526426 -Pt 4.157788 18.403832 4.526426 -Pt 5.543717 20.804332 4.526426 -Pt 6.929646 18.403832 4.526426 -Pt 8.315576 20.804332 4.526426 -Pt 9.701505 18.403832 4.526426 -Pt 11.087434 20.804332 4.526426 -Pt 12.473363 18.403832 4.526426 -Pt 13.859293 20.804332 4.526426 -Pt 15.245222 18.403832 4.526426 -Pt 16.631151 20.804332 4.526426 -Pt 18.017080 18.403832 4.526426 -Pt 19.403010 20.804332 4.526426 -Pt 20.788939 18.403832 4.526426 -Pt 22.174868 20.804332 4.526426 -Pt 23.560798 18.403832 4.526426 -Pt 24.946727 20.804332 4.526426 -Pt 26.332656 18.403832 4.526426 -Pt 27.718585 20.804332 4.526426 -Pt 29.104515 18.403832 4.526426 -Pt 30.490444 20.804332 4.526426 -Pt 31.876373 18.403832 4.526426 -Pt 0.000000 25.605331 4.526426 -Pt 1.385929 23.204831 4.526426 -Pt 2.771859 25.605331 4.526426 -Pt 4.157788 23.204831 4.526426 -Pt 5.543717 25.605331 4.526426 -Pt 6.929646 23.204831 4.526426 -Pt 8.315576 25.605331 4.526426 -Pt 9.701505 23.204831 4.526426 -Pt 11.087434 25.605331 4.526426 -Pt 12.473363 23.204831 4.526426 -Pt 13.859293 25.605331 4.526426 -Pt 15.245222 23.204831 4.526426 -Pt 16.631151 25.605331 4.526426 -Pt 18.017080 23.204831 4.526426 -Pt 19.403010 25.605331 4.526426 -Pt 20.788939 23.204831 4.526426 -Pt 22.174868 25.605331 4.526426 -Pt 23.560798 23.204831 4.526426 -Pt 24.946727 25.605331 4.526426 -Pt 26.332656 23.204831 4.526426 -Pt 27.718585 25.605331 4.526426 -Pt 29.104515 23.204831 4.526426 -Pt 30.490444 25.605331 4.526426 -Pt 31.876373 23.204831 4.526426 -Pt 0.000000 0.000000 6.789640 -Pt 1.385929 2.400500 6.789640 -Pt 2.771859 0.000000 6.789640 -Pt 4.157788 2.400500 6.789640 -Pt 5.543717 0.000000 6.789640 -Pt 6.929646 2.400500 6.789640 -Pt 8.315576 0.000000 6.789640 -Pt 9.701505 2.400500 6.789640 -Pt 11.087434 0.000000 6.789640 -Pt 12.473363 2.400500 6.789640 -Pt 13.859293 0.000000 6.789640 -Pt 15.245222 2.400500 6.789640 -Pt 16.631151 0.000000 6.789640 -Pt 18.017080 2.400500 6.789640 -Pt 19.403010 0.000000 6.789640 -Pt 20.788939 2.400500 6.789640 -Pt 22.174868 0.000000 6.789640 -Pt 23.560798 2.400500 6.789640 -Pt 24.946727 0.000000 6.789640 -Pt 26.332656 2.400500 6.789640 -Pt 27.718585 0.000000 6.789640 -Pt 29.104515 2.400500 6.789640 -Pt 30.490444 0.000000 6.789640 -Pt 31.876373 2.400500 6.789640 -Pt 0.000000 4.801000 6.789640 -Pt 1.385929 7.201499 6.789640 -Pt 2.771859 4.801000 6.789640 -Pt 4.157788 7.201499 6.789640 -Pt 5.543717 4.801000 6.789640 -Pt 6.929646 7.201499 6.789640 -Pt 8.315576 4.801000 6.789640 -Pt 9.701505 7.201499 6.789640 -Pt 11.087434 4.801000 6.789640 -Pt 12.473363 7.201499 6.789640 -Pt 13.859293 4.801000 6.789640 -Pt 15.245222 7.201499 6.789640 -Pt 16.631151 4.801000 6.789640 -Pt 18.017080 7.201499 6.789640 -Pt 19.403010 4.801000 6.789640 -Pt 20.788939 7.201499 6.789640 -Pt 22.174868 4.801000 6.789640 -Pt 23.560798 7.201499 6.789640 -Pt 24.946727 4.801000 6.789640 -Pt 26.332656 7.201499 6.789640 -Pt 27.718585 4.801000 6.789640 -Pt 29.104515 7.201499 6.789640 -Pt 30.490444 4.801000 6.789640 -Pt 31.876373 7.201499 6.789640 -Pt 0.000000 9.601999 6.789640 -Pt 1.385929 12.002499 6.789640 -Pt 2.771859 9.601999 6.789640 -Pt 4.157788 12.002499 6.789640 -Pt 5.543717 9.601999 6.789640 -Pt 6.929646 12.002499 6.789640 -Pt 8.315576 9.601999 6.789640 -Pt 9.701505 12.002499 6.789640 -Pt 11.087434 9.601999 6.789640 -Pt 12.473363 12.002499 6.789640 -Pt 13.859293 9.601999 6.789640 -Pt 15.245222 12.002499 6.789640 -Pt 16.631151 9.601999 6.789640 -Pt 18.017080 12.002499 6.789640 -Pt 19.403010 9.601999 6.789640 -Pt 20.788939 12.002499 6.789640 -Pt 22.174868 9.601999 6.789640 -Pt 23.560798 12.002499 6.789640 -Pt 24.946727 9.601999 6.789640 -Pt 26.332656 12.002499 6.789640 -Pt 27.718585 9.601999 6.789640 -Pt 29.104515 12.002499 6.789640 -Pt 30.490444 9.601999 6.789640 -Pt 31.876373 12.002499 6.789640 -Pt 0.000000 14.402999 6.789640 -Pt 1.385929 16.803499 6.789640 -Pt 2.771859 14.402999 6.789640 -Pt 4.157788 16.803499 6.789640 -Pt 5.543717 14.402999 6.789640 -Pt 6.929646 16.803499 6.789640 -Pt 8.315576 14.402999 6.789640 -Pt 9.701505 16.803499 6.789640 -Pt 11.087434 14.402999 6.789640 -Pt 12.473363 16.803499 6.789640 -Pt 13.859293 14.402999 6.789640 -Pt 15.245222 16.803499 6.789640 -Pt 16.631151 14.402999 6.789640 -Pt 18.017080 16.803499 6.789640 -Pt 19.403010 14.402999 6.789640 -Pt 20.788939 16.803499 6.789640 -Pt 22.174868 14.402999 6.789640 -Pt 23.560798 16.803499 6.789640 -Pt 24.946727 14.402999 6.789640 -Pt 26.332656 16.803499 6.789640 -Pt 27.718585 14.402999 6.789640 -Pt 29.104515 16.803499 6.789640 -Pt 30.490444 14.402999 6.789640 -Pt 31.876373 16.803499 6.789640 -Pt 0.000000 19.203998 6.789640 -Pt 1.385929 21.604498 6.789640 -Pt 2.771859 19.203998 6.789640 -Pt 4.157788 21.604498 6.789640 -Pt 5.543717 19.203998 6.789640 -Pt 6.929646 21.604498 6.789640 -Pt 8.315576 19.203998 6.789640 -Pt 9.701505 21.604498 6.789640 -Pt 11.087434 19.203998 6.789640 -Pt 12.473363 21.604498 6.789640 -Pt 13.859293 19.203998 6.789640 -Pt 15.245222 21.604498 6.789640 -Pt 16.631151 19.203998 6.789640 -Pt 18.017080 21.604498 6.789640 -Pt 19.403010 19.203998 6.789640 -Pt 20.788939 21.604498 6.789640 -Pt 22.174868 19.203998 6.789640 -Pt 23.560798 21.604498 6.789640 -Pt 24.946727 19.203998 6.789640 -Pt 26.332656 21.604498 6.789640 -Pt 27.718585 19.203998 6.789640 -Pt 29.104515 21.604498 6.789640 -Pt 30.490444 19.203998 6.789640 -Pt 31.876373 21.604498 6.789640 -Pt 0.000000 24.004998 6.789640 -Pt 1.385929 26.405498 6.789640 -Pt 2.771859 24.004998 6.789640 -Pt 4.157788 26.405498 6.789640 -Pt 5.543717 24.004998 6.789640 -Pt 6.929646 26.405498 6.789640 -Pt 8.315576 24.004998 6.789640 -Pt 9.701505 26.405498 6.789640 -Pt 11.087434 24.004998 6.789640 -Pt 12.473363 26.405498 6.789640 -Pt 13.859293 24.004998 6.789640 -Pt 15.245222 26.405498 6.789640 -Pt 16.631151 24.004998 6.789640 -Pt 18.017080 26.405498 6.789640 -Pt 19.403010 24.004998 6.789640 -Pt 20.788939 26.405498 6.789640 -Pt 22.174868 24.004998 6.789640 -Pt 23.560798 26.405498 6.789640 -Pt 24.946727 24.004998 6.789640 -Pt 26.332656 26.405498 6.789640 -Pt 27.718585 24.004998 6.789640 -Pt 29.104515 26.405498 6.789640 -Pt 30.490444 24.004998 6.789640 -Pt 31.876373 26.405498 6.789640 -O 19.957378864 9.601999393 9.500000000 -H 20.744964864 9.070766393 9.500000000 -H 19.194000864 9.036531393 9.500000000 -O 16.631149054 9.601999393 9.500000000 -H 17.418735054 9.070766393 9.500000000 -H 15.867771054 9.036531393 9.500000000 -O 13.304919243 9.601999393 9.500000000 -H 14.092505243 9.070766393 9.500000000 -H 12.541541243 9.036531393 9.500000000 -O 18.017078348 12.002499242 9.500000000 -H 18.804664348 11.471266242 9.500000000 -H 17.253700348 11.437031242 9.500000000 -O 14.690848537 12.002499242 9.500000000 -H 13.927470537 11.437031242 9.500000000 -O 11.364618727 12.002499242 9.500000000 -H 12.152204727 11.471266242 9.500000000 -H 10.601240727 11.437031242 9.500000000 -O 19.957378864 14.402999090 9.500000000 -H 20.744964864 13.871766090 9.500000000 -H 19.194000864 13.837531090 9.500000000 -O 16.631149054 14.402999090 9.500000000 -H 17.418735054 13.871766090 9.500000000 -H 15.867771054 13.837531090 9.500000000 -O 13.304919243 14.402999090 9.500000000 -H 14.092505243 13.871766090 9.500000000 -H 12.541541243 13.837531090 9.500000000 -O 18.017078348 16.803498938 9.500000000 -H 18.804664348 16.272265938 9.500000000 -O 14.690848537 16.803498938 9.500000000 -H 15.478434537 16.272265938 9.500000000 -H 13.927470537 16.238030938 9.500000000 -O 11.364618727 16.803498938 9.500000000 -H 12.152204727 16.272265938 9.500000000 -H 10.601240727 16.238030938 9.500000000 -O 10.364618727 19.803498938 9.500000000 -H 11.152204727 19.272265938 9.500000000 -O 10.364618727 19.803498938 14.500000000 -H 11.152204727 19.272265938 14.500000000 + Pt 0.000000 0.000000 0.000000 + Pt 1.385929 2.400500 0.000000 + Pt 2.771859 0.000000 0.000000 + Pt 4.157788 2.400500 0.000000 + Pt 5.543717 0.000000 0.000000 + Pt 6.929646 2.400500 0.000000 + Pt 8.315576 0.000000 0.000000 + Pt 9.701505 2.400500 0.000000 + Pt 11.087434 0.000000 0.000000 + Pt 12.473363 2.400500 0.000000 + Pt 13.859293 0.000000 0.000000 + Pt 15.245222 2.400500 0.000000 + Pt 16.631151 0.000000 0.000000 + Pt 18.017080 2.400500 0.000000 + Pt 19.403010 0.000000 0.000000 + Pt 20.788939 2.400500 0.000000 + Pt 22.174868 0.000000 0.000000 + Pt 23.560798 2.400500 0.000000 + Pt 24.946727 0.000000 0.000000 + Pt 26.332656 2.400500 0.000000 + Pt 27.718585 0.000000 0.000000 + Pt 29.104515 2.400500 0.000000 + Pt 30.490444 0.000000 0.000000 + Pt 31.876373 2.400500 0.000000 + Pt 0.000000 4.801000 0.000000 + Pt 1.385929 7.201499 0.000000 + Pt 2.771859 4.801000 0.000000 + Pt 4.157788 7.201499 0.000000 + Pt 5.543717 4.801000 0.000000 + Pt 6.929646 7.201499 0.000000 + Pt 8.315576 4.801000 0.000000 + Pt 9.701505 7.201499 0.000000 + Pt 11.087434 4.801000 0.000000 + Pt 12.473363 7.201499 0.000000 + Pt 13.859293 4.801000 0.000000 + Pt 15.245222 7.201499 0.000000 + Pt 16.631151 4.801000 0.000000 + Pt 18.017080 7.201499 0.000000 + Pt 19.403010 4.801000 0.000000 + Pt 20.788939 7.201499 0.000000 + Pt 22.174868 4.801000 0.000000 + Pt 23.560798 7.201499 0.000000 + Pt 24.946727 4.801000 0.000000 + Pt 26.332656 7.201499 0.000000 + Pt 27.718585 4.801000 0.000000 + Pt 29.104515 7.201499 0.000000 + Pt 30.490444 4.801000 0.000000 + Pt 31.876373 7.201499 0.000000 + Pt 0.000000 9.601999 0.000000 + Pt 1.385929 12.002499 0.000000 + Pt 2.771859 9.601999 0.000000 + Pt 4.157788 12.002499 0.000000 + Pt 5.543717 9.601999 0.000000 + Pt 6.929646 12.002499 0.000000 + Pt 8.315576 9.601999 0.000000 + Pt 9.701505 12.002499 0.000000 + Pt 11.087434 9.601999 0.000000 + Pt 12.473363 12.002499 0.000000 + Pt 13.859293 9.601999 0.000000 + Pt 15.245222 12.002499 0.000000 + Pt 16.631151 9.601999 0.000000 + Pt 18.017080 12.002499 0.000000 + Pt 19.403010 9.601999 0.000000 + Pt 20.788939 12.002499 0.000000 + Pt 22.174868 9.601999 0.000000 + Pt 23.560798 12.002499 0.000000 + Pt 24.946727 9.601999 0.000000 + Pt 26.332656 12.002499 0.000000 + Pt 27.718585 9.601999 0.000000 + Pt 29.104515 12.002499 0.000000 + Pt 30.490444 9.601999 0.000000 + Pt 31.876373 12.002499 0.000000 + Pt 0.000000 14.402999 0.000000 + Pt 1.385929 16.803499 0.000000 + Pt 2.771859 14.402999 0.000000 + Pt 4.157788 16.803499 0.000000 + Pt 5.543717 14.402999 0.000000 + Pt 6.929646 16.803499 0.000000 + Pt 8.315576 14.402999 0.000000 + Pt 9.701505 16.803499 0.000000 + Pt 11.087434 14.402999 0.000000 + Pt 12.473363 16.803499 0.000000 + Pt 13.859293 14.402999 0.000000 + Pt 15.245222 16.803499 0.000000 + Pt 16.631151 14.402999 0.000000 + Pt 18.017080 16.803499 0.000000 + Pt 19.403010 14.402999 0.000000 + Pt 20.788939 16.803499 0.000000 + Pt 22.174868 14.402999 0.000000 + Pt 23.560798 16.803499 0.000000 + Pt 24.946727 14.402999 0.000000 + Pt 26.332656 16.803499 0.000000 + Pt 27.718585 14.402999 0.000000 + Pt 29.104515 16.803499 0.000000 + Pt 30.490444 14.402999 0.000000 + Pt 31.876373 16.803499 0.000000 + Pt 0.000000 19.203998 0.000000 + Pt 1.385929 21.604498 0.000000 + Pt 2.771859 19.203998 0.000000 + Pt 4.157788 21.604498 0.000000 + Pt 5.543717 19.203998 0.000000 + Pt 6.929646 21.604498 0.000000 + Pt 8.315576 19.203998 0.000000 + Pt 9.701505 21.604498 0.000000 + Pt 11.087434 19.203998 0.000000 + Pt 12.473363 21.604498 0.000000 + Pt 13.859293 19.203998 0.000000 + Pt 15.245222 21.604498 0.000000 + Pt 16.631151 19.203998 0.000000 + Pt 18.017080 21.604498 0.000000 + Pt 19.403010 19.203998 0.000000 + Pt 20.788939 21.604498 0.000000 + Pt 22.174868 19.203998 0.000000 + Pt 23.560798 21.604498 0.000000 + Pt 24.946727 19.203998 0.000000 + Pt 26.332656 21.604498 0.000000 + Pt 27.718585 19.203998 0.000000 + Pt 29.104515 21.604498 0.000000 + Pt 30.490444 19.203998 0.000000 + Pt 31.876373 21.604498 0.000000 + Pt 0.000000 24.004998 0.000000 + Pt 1.385929 26.405498 0.000000 + Pt 2.771859 24.004998 0.000000 + Pt 4.157788 26.405498 0.000000 + Pt 5.543717 24.004998 0.000000 + Pt 6.929646 26.405498 0.000000 + Pt 8.315576 24.004998 0.000000 + Pt 9.701505 26.405498 0.000000 + Pt 11.087434 24.004998 0.000000 + Pt 12.473363 26.405498 0.000000 + Pt 13.859293 24.004998 0.000000 + Pt 15.245222 26.405498 0.000000 + Pt 16.631151 24.004998 0.000000 + Pt 18.017080 26.405498 0.000000 + Pt 19.403010 24.004998 0.000000 + Pt 20.788939 26.405498 0.000000 + Pt 22.174868 24.004998 0.000000 + Pt 23.560798 26.405498 0.000000 + Pt 24.946727 24.004998 0.000000 + Pt 26.332656 26.405498 0.000000 + Pt 27.718585 24.004998 0.000000 + Pt 29.104515 26.405498 0.000000 + Pt 30.490444 24.004998 0.000000 + Pt 31.876373 26.405498 0.000000 + Pt 1.385929 0.800167 2.263213 + Pt 0.000000 3.200666 2.263213 + Pt 4.157788 0.800167 2.263213 + Pt 2.771859 3.200666 2.263213 + Pt 6.929646 0.800167 2.263213 + Pt 5.543717 3.200666 2.263213 + Pt 9.701505 0.800167 2.263213 + Pt 8.315576 3.200666 2.263213 + Pt 12.473363 0.800167 2.263213 + Pt 11.087434 3.200666 2.263213 + Pt 15.245222 0.800167 2.263213 + Pt 13.859293 3.200666 2.263213 + Pt 18.017080 0.800167 2.263213 + Pt 16.631151 3.200666 2.263213 + Pt 20.788939 0.800167 2.263213 + Pt 19.403010 3.200666 2.263213 + Pt 23.560798 0.800167 2.263213 + Pt 22.174868 3.200666 2.263213 + Pt 26.332656 0.800167 2.263213 + Pt 24.946727 3.200666 2.263213 + Pt 29.104515 0.800167 2.263213 + Pt 27.718585 3.200666 2.263213 + Pt 31.876373 0.800167 2.263213 + Pt 30.490444 3.200666 2.263213 + Pt 1.385929 5.601166 2.263213 + Pt 0.000000 8.001666 2.263213 + Pt 4.157788 5.601166 2.263213 + Pt 2.771859 8.001666 2.263213 + Pt 6.929646 5.601166 2.263213 + Pt 5.543717 8.001666 2.263213 + Pt 9.701505 5.601166 2.263213 + Pt 8.315576 8.001666 2.263213 + Pt 12.473363 5.601166 2.263213 + Pt 11.087434 8.001666 2.263213 + Pt 15.245222 5.601166 2.263213 + Pt 13.859293 8.001666 2.263213 + Pt 18.017080 5.601166 2.263213 + Pt 16.631151 8.001666 2.263213 + Pt 20.788939 5.601166 2.263213 + Pt 19.403010 8.001666 2.263213 + Pt 23.560798 5.601166 2.263213 + Pt 22.174868 8.001666 2.263213 + Pt 26.332656 5.601166 2.263213 + Pt 24.946727 8.001666 2.263213 + Pt 29.104515 5.601166 2.263213 + Pt 27.718585 8.001666 2.263213 + Pt 31.876373 5.601166 2.263213 + Pt 30.490444 8.001666 2.263213 + Pt 1.385929 10.402166 2.263213 + Pt 0.000000 12.802666 2.263213 + Pt 4.157788 10.402166 2.263213 + Pt 2.771859 12.802666 2.263213 + Pt 6.929646 10.402166 2.263213 + Pt 5.543717 12.802666 2.263213 + Pt 9.701505 10.402166 2.263213 + Pt 8.315576 12.802666 2.263213 + Pt 12.473363 10.402166 2.263213 + Pt 11.087434 12.802666 2.263213 + Pt 15.245222 10.402166 2.263213 + Pt 13.859293 12.802666 2.263213 + Pt 18.017080 10.402166 2.263213 + Pt 16.631151 12.802666 2.263213 + Pt 20.788939 10.402166 2.263213 + Pt 19.403010 12.802666 2.263213 + Pt 23.560798 10.402166 2.263213 + Pt 22.174868 12.802666 2.263213 + Pt 26.332656 10.402166 2.263213 + Pt 24.946727 12.802666 2.263213 + Pt 29.104515 10.402166 2.263213 + Pt 27.718585 12.802666 2.263213 + Pt 31.876373 10.402166 2.263213 + Pt 30.490444 12.802666 2.263213 + Pt 1.385929 15.203165 2.263213 + Pt 0.000000 17.603665 2.263213 + Pt 4.157788 15.203165 2.263213 + Pt 2.771859 17.603665 2.263213 + Pt 6.929646 15.203165 2.263213 + Pt 5.543717 17.603665 2.263213 + Pt 9.701505 15.203165 2.263213 + Pt 8.315576 17.603665 2.263213 + Pt 12.473363 15.203165 2.263213 + Pt 11.087434 17.603665 2.263213 + Pt 15.245222 15.203165 2.263213 + Pt 13.859293 17.603665 2.263213 + Pt 18.017080 15.203165 2.263213 + Pt 16.631151 17.603665 2.263213 + Pt 20.788939 15.203165 2.263213 + Pt 19.403010 17.603665 2.263213 + Pt 23.560798 15.203165 2.263213 + Pt 22.174868 17.603665 2.263213 + Pt 26.332656 15.203165 2.263213 + Pt 24.946727 17.603665 2.263213 + Pt 29.104515 15.203165 2.263213 + Pt 27.718585 17.603665 2.263213 + Pt 31.876373 15.203165 2.263213 + Pt 30.490444 17.603665 2.263213 + Pt 1.385929 20.004165 2.263213 + Pt 0.000000 22.404665 2.263213 + Pt 4.157788 20.004165 2.263213 + Pt 2.771859 22.404665 2.263213 + Pt 6.929646 20.004165 2.263213 + Pt 5.543717 22.404665 2.263213 + Pt 9.701505 20.004165 2.263213 + Pt 8.315576 22.404665 2.263213 + Pt 12.473363 20.004165 2.263213 + Pt 11.087434 22.404665 2.263213 + Pt 15.245222 20.004165 2.263213 + Pt 13.859293 22.404665 2.263213 + Pt 18.017080 20.004165 2.263213 + Pt 16.631151 22.404665 2.263213 + Pt 20.788939 20.004165 2.263213 + Pt 19.403010 22.404665 2.263213 + Pt 23.560798 20.004165 2.263213 + Pt 22.174868 22.404665 2.263213 + Pt 26.332656 20.004165 2.263213 + Pt 24.946727 22.404665 2.263213 + Pt 29.104515 20.004165 2.263213 + Pt 27.718585 22.404665 2.263213 + Pt 31.876373 20.004165 2.263213 + Pt 30.490444 22.404665 2.263213 + Pt 1.385929 24.805165 2.263213 + Pt 0.000000 27.205664 2.263213 + Pt 4.157788 24.805165 2.263213 + Pt 2.771859 27.205664 2.263213 + Pt 6.929646 24.805165 2.263213 + Pt 5.543717 27.205664 2.263213 + Pt 9.701505 24.805165 2.263213 + Pt 8.315576 27.205664 2.263213 + Pt 12.473363 24.805165 2.263213 + Pt 11.087434 27.205664 2.263213 + Pt 15.245222 24.805165 2.263213 + Pt 13.859293 27.205664 2.263213 + Pt 18.017080 24.805165 2.263213 + Pt 16.631151 27.205664 2.263213 + Pt 20.788939 24.805165 2.263213 + Pt 19.403010 27.205664 2.263213 + Pt 23.560798 24.805165 2.263213 + Pt 22.174868 27.205664 2.263213 + Pt 26.332656 24.805165 2.263213 + Pt 24.946727 27.205664 2.263213 + Pt 29.104515 24.805165 2.263213 + Pt 27.718585 27.205664 2.263213 + Pt 31.876373 24.805165 2.263213 + Pt 30.490444 27.205664 2.263213 + Pt 0.000000 1.600333 4.526426 + Pt 1.385929 -0.800167 4.526426 + Pt 2.771859 1.600333 4.526426 + Pt 4.157788 -0.800167 4.526426 + Pt 5.543717 1.600333 4.526426 + Pt 6.929646 -0.800167 4.526426 + Pt 8.315576 1.600333 4.526426 + Pt 9.701505 -0.800167 4.526426 + Pt 11.087434 1.600333 4.526426 + Pt 12.473363 -0.800167 4.526426 + Pt 13.859293 1.600333 4.526426 + Pt 15.245222 -0.800167 4.526426 + Pt 16.631151 1.600333 4.526426 + Pt 18.017080 -0.800167 4.526426 + Pt 19.403010 1.600333 4.526426 + Pt 20.788939 -0.800167 4.526426 + Pt 22.174868 1.600333 4.526426 + Pt 23.560798 -0.800167 4.526426 + Pt 24.946727 1.600333 4.526426 + Pt 26.332656 -0.800167 4.526426 + Pt 27.718585 1.600333 4.526426 + Pt 29.104515 -0.800167 4.526426 + Pt 30.490444 1.600333 4.526426 + Pt 31.876373 -0.800167 4.526426 + Pt 0.000000 6.401333 4.526426 + Pt 1.385929 4.000833 4.526426 + Pt 2.771859 6.401333 4.526426 + Pt 4.157788 4.000833 4.526426 + Pt 5.543717 6.401333 4.526426 + Pt 6.929646 4.000833 4.526426 + Pt 8.315576 6.401333 4.526426 + Pt 9.701505 4.000833 4.526426 + Pt 11.087434 6.401333 4.526426 + Pt 12.473363 4.000833 4.526426 + Pt 13.859293 6.401333 4.526426 + Pt 15.245222 4.000833 4.526426 + Pt 16.631151 6.401333 4.526426 + Pt 18.017080 4.000833 4.526426 + Pt 19.403010 6.401333 4.526426 + Pt 20.788939 4.000833 4.526426 + Pt 22.174868 6.401333 4.526426 + Pt 23.560798 4.000833 4.526426 + Pt 24.946727 6.401333 4.526426 + Pt 26.332656 4.000833 4.526426 + Pt 27.718585 6.401333 4.526426 + Pt 29.104515 4.000833 4.526426 + Pt 30.490444 6.401333 4.526426 + Pt 31.876373 4.000833 4.526426 + Pt 0.000000 11.202332 4.526426 + Pt 1.385929 8.801833 4.526426 + Pt 2.771859 11.202332 4.526426 + Pt 4.157788 8.801833 4.526426 + Pt 5.543717 11.202332 4.526426 + Pt 6.929646 8.801833 4.526426 + Pt 8.315576 11.202332 4.526426 + Pt 9.701505 8.801833 4.526426 + Pt 11.087434 11.202332 4.526426 + Pt 12.473363 8.801833 4.526426 + Pt 13.859293 11.202332 4.526426 + Pt 15.245222 8.801833 4.526426 + Pt 16.631151 11.202332 4.526426 + Pt 18.017080 8.801833 4.526426 + Pt 19.403010 11.202332 4.526426 + Pt 20.788939 8.801833 4.526426 + Pt 22.174868 11.202332 4.526426 + Pt 23.560798 8.801833 4.526426 + Pt 24.946727 11.202332 4.526426 + Pt 26.332656 8.801833 4.526426 + Pt 27.718585 11.202332 4.526426 + Pt 29.104515 8.801833 4.526426 + Pt 30.490444 11.202332 4.526426 + Pt 31.876373 8.801833 4.526426 + Pt 0.000000 16.003332 4.526426 + Pt 1.385929 13.602832 4.526426 + Pt 2.771859 16.003332 4.526426 + Pt 4.157788 13.602832 4.526426 + Pt 5.543717 16.003332 4.526426 + Pt 6.929646 13.602832 4.526426 + Pt 8.315576 16.003332 4.526426 + Pt 9.701505 13.602832 4.526426 + Pt 11.087434 16.003332 4.526426 + Pt 12.473363 13.602832 4.526426 + Pt 13.859293 16.003332 4.526426 + Pt 15.245222 13.602832 4.526426 + Pt 16.631151 16.003332 4.526426 + Pt 18.017080 13.602832 4.526426 + Pt 19.403010 16.003332 4.526426 + Pt 20.788939 13.602832 4.526426 + Pt 22.174868 16.003332 4.526426 + Pt 23.560798 13.602832 4.526426 + Pt 24.946727 16.003332 4.526426 + Pt 26.332656 13.602832 4.526426 + Pt 27.718585 16.003332 4.526426 + Pt 29.104515 13.602832 4.526426 + Pt 30.490444 16.003332 4.526426 + Pt 31.876373 13.602832 4.526426 + Pt 0.000000 20.804332 4.526426 + Pt 1.385929 18.403832 4.526426 + Pt 2.771859 20.804332 4.526426 + Pt 4.157788 18.403832 4.526426 + Pt 5.543717 20.804332 4.526426 + Pt 6.929646 18.403832 4.526426 + Pt 8.315576 20.804332 4.526426 + Pt 9.701505 18.403832 4.526426 + Pt 11.087434 20.804332 4.526426 + Pt 12.473363 18.403832 4.526426 + Pt 13.859293 20.804332 4.526426 + Pt 15.245222 18.403832 4.526426 + Pt 16.631151 20.804332 4.526426 + Pt 18.017080 18.403832 4.526426 + Pt 19.403010 20.804332 4.526426 + Pt 20.788939 18.403832 4.526426 + Pt 22.174868 20.804332 4.526426 + Pt 23.560798 18.403832 4.526426 + Pt 24.946727 20.804332 4.526426 + Pt 26.332656 18.403832 4.526426 + Pt 27.718585 20.804332 4.526426 + Pt 29.104515 18.403832 4.526426 + Pt 30.490444 20.804332 4.526426 + Pt 31.876373 18.403832 4.526426 + Pt 0.000000 25.605331 4.526426 + Pt 1.385929 23.204831 4.526426 + Pt 2.771859 25.605331 4.526426 + Pt 4.157788 23.204831 4.526426 + Pt 5.543717 25.605331 4.526426 + Pt 6.929646 23.204831 4.526426 + Pt 8.315576 25.605331 4.526426 + Pt 9.701505 23.204831 4.526426 + Pt 11.087434 25.605331 4.526426 + Pt 12.473363 23.204831 4.526426 + Pt 13.859293 25.605331 4.526426 + Pt 15.245222 23.204831 4.526426 + Pt 16.631151 25.605331 4.526426 + Pt 18.017080 23.204831 4.526426 + Pt 19.403010 25.605331 4.526426 + Pt 20.788939 23.204831 4.526426 + Pt 22.174868 25.605331 4.526426 + Pt 23.560798 23.204831 4.526426 + Pt 24.946727 25.605331 4.526426 + Pt 26.332656 23.204831 4.526426 + Pt 27.718585 25.605331 4.526426 + Pt 29.104515 23.204831 4.526426 + Pt 30.490444 25.605331 4.526426 + Pt 31.876373 23.204831 4.526426 + Pt 0.000000 0.000000 6.789640 + Pt 1.385929 2.400500 6.789640 + Pt 2.771859 0.000000 6.789640 + Pt 4.157788 2.400500 6.789640 + Pt 5.543717 0.000000 6.789640 + Pt 6.929646 2.400500 6.789640 + Pt 8.315576 0.000000 6.789640 + Pt 9.701505 2.400500 6.789640 + Pt 11.087434 0.000000 6.789640 + Pt 12.473363 2.400500 6.789640 + Pt 13.859293 0.000000 6.789640 + Pt 15.245222 2.400500 6.789640 + Pt 16.631151 0.000000 6.789640 + Pt 18.017080 2.400500 6.789640 + Pt 19.403010 0.000000 6.789640 + Pt 20.788939 2.400500 6.789640 + Pt 22.174868 0.000000 6.789640 + Pt 23.560798 2.400500 6.789640 + Pt 24.946727 0.000000 6.789640 + Pt 26.332656 2.400500 6.789640 + Pt 27.718585 0.000000 6.789640 + Pt 29.104515 2.400500 6.789640 + Pt 30.490444 0.000000 6.789640 + Pt 31.876373 2.400500 6.789640 + Pt 0.000000 4.801000 6.789640 + Pt 1.385929 7.201499 6.789640 + Pt 2.771859 4.801000 6.789640 + Pt 4.157788 7.201499 6.789640 + Pt 5.543717 4.801000 6.789640 + Pt 6.929646 7.201499 6.789640 + Pt 8.315576 4.801000 6.789640 + Pt 9.701505 7.201499 6.789640 + Pt 11.087434 4.801000 6.789640 + Pt 12.473363 7.201499 6.789640 + Pt 13.859293 4.801000 6.789640 + Pt 15.245222 7.201499 6.789640 + Pt 16.631151 4.801000 6.789640 + Pt 18.017080 7.201499 6.789640 + Pt 19.403010 4.801000 6.789640 + Pt 20.788939 7.201499 6.789640 + Pt 22.174868 4.801000 6.789640 + Pt 23.560798 7.201499 6.789640 + Pt 24.946727 4.801000 6.789640 + Pt 26.332656 7.201499 6.789640 + Pt 27.718585 4.801000 6.789640 + Pt 29.104515 7.201499 6.789640 + Pt 30.490444 4.801000 6.789640 + Pt 31.876373 7.201499 6.789640 + Pt 0.000000 9.601999 6.789640 + Pt 1.385929 12.002499 6.789640 + Pt 2.771859 9.601999 6.789640 + Pt 4.157788 12.002499 6.789640 + Pt 5.543717 9.601999 6.789640 + Pt 6.929646 12.002499 6.789640 + Pt 8.315576 9.601999 6.789640 + Pt 9.701505 12.002499 6.789640 + Pt 11.087434 9.601999 6.789640 + Pt 12.473363 12.002499 6.789640 + Pt 13.859293 9.601999 6.789640 + Pt 15.245222 12.002499 6.789640 + Pt 16.631151 9.601999 6.789640 + Pt 18.017080 12.002499 6.789640 + Pt 19.403010 9.601999 6.789640 + Pt 20.788939 12.002499 6.789640 + Pt 22.174868 9.601999 6.789640 + Pt 23.560798 12.002499 6.789640 + Pt 24.946727 9.601999 6.789640 + Pt 26.332656 12.002499 6.789640 + Pt 27.718585 9.601999 6.789640 + Pt 29.104515 12.002499 6.789640 + Pt 30.490444 9.601999 6.789640 + Pt 31.876373 12.002499 6.789640 + Pt 0.000000 14.402999 6.789640 + Pt 1.385929 16.803499 6.789640 + Pt 2.771859 14.402999 6.789640 + Pt 4.157788 16.803499 6.789640 + Pt 5.543717 14.402999 6.789640 + Pt 6.929646 16.803499 6.789640 + Pt 8.315576 14.402999 6.789640 + Pt 9.701505 16.803499 6.789640 + Pt 11.087434 14.402999 6.789640 + Pt 12.473363 16.803499 6.789640 + Pt 13.859293 14.402999 6.789640 + Pt 15.245222 16.803499 6.789640 + Pt 16.631151 14.402999 6.789640 + Pt 18.017080 16.803499 6.789640 + Pt 19.403010 14.402999 6.789640 + Pt 20.788939 16.803499 6.789640 + Pt 22.174868 14.402999 6.789640 + Pt 23.560798 16.803499 6.789640 + Pt 24.946727 14.402999 6.789640 + Pt 26.332656 16.803499 6.789640 + Pt 27.718585 14.402999 6.789640 + Pt 29.104515 16.803499 6.789640 + Pt 30.490444 14.402999 6.789640 + Pt 31.876373 16.803499 6.789640 + Pt 0.000000 19.203998 6.789640 + Pt 1.385929 21.604498 6.789640 + Pt 2.771859 19.203998 6.789640 + Pt 4.157788 21.604498 6.789640 + Pt 5.543717 19.203998 6.789640 + Pt 6.929646 21.604498 6.789640 + Pt 8.315576 19.203998 6.789640 + Pt 9.701505 21.604498 6.789640 + Pt 11.087434 19.203998 6.789640 + Pt 12.473363 21.604498 6.789640 + Pt 13.859293 19.203998 6.789640 + Pt 15.245222 21.604498 6.789640 + Pt 16.631151 19.203998 6.789640 + Pt 18.017080 21.604498 6.789640 + Pt 19.403010 19.203998 6.789640 + Pt 20.788939 21.604498 6.789640 + Pt 22.174868 19.203998 6.789640 + Pt 23.560798 21.604498 6.789640 + Pt 24.946727 19.203998 6.789640 + Pt 26.332656 21.604498 6.789640 + Pt 27.718585 19.203998 6.789640 + Pt 29.104515 21.604498 6.789640 + Pt 30.490444 19.203998 6.789640 + Pt 31.876373 21.604498 6.789640 + Pt 0.000000 24.004998 6.789640 + Pt 1.385929 26.405498 6.789640 + Pt 2.771859 24.004998 6.789640 + Pt 4.157788 26.405498 6.789640 + Pt 5.543717 24.004998 6.789640 + Pt 6.929646 26.405498 6.789640 + Pt 8.315576 24.004998 6.789640 + Pt 9.701505 26.405498 6.789640 + Pt 11.087434 24.004998 6.789640 + Pt 12.473363 26.405498 6.789640 + Pt 13.859293 24.004998 6.789640 + Pt 15.245222 26.405498 6.789640 + Pt 16.631151 24.004998 6.789640 + Pt 18.017080 26.405498 6.789640 + Pt 19.403010 24.004998 6.789640 + Pt 20.788939 26.405498 6.789640 + Pt 22.174868 24.004998 6.789640 + Pt 23.560798 26.405498 6.789640 + Pt 24.946727 24.004998 6.789640 + Pt 26.332656 26.405498 6.789640 + Pt 27.718585 24.004998 6.789640 + Pt 29.104515 26.405498 6.789640 + Pt 30.490444 24.004998 6.789640 + Pt 31.876373 26.405498 6.789640 + O 19.957378864 9.601999393 9.500000000 + H 20.744964864 9.070766393 9.500000000 + H 19.194000864 9.036531393 9.500000000 + O 16.631149054 9.601999393 9.500000000 + H 17.418735054 9.070766393 9.500000000 + H 15.867771054 9.036531393 9.500000000 + O 13.304919243 9.601999393 9.500000000 + H 14.092505243 9.070766393 9.500000000 + H 12.541541243 9.036531393 9.500000000 + O 18.017078348 12.002499242 9.500000000 + H 18.804664348 11.471266242 9.500000000 + H 17.253700348 11.437031242 9.500000000 + O 14.690848537 12.002499242 9.500000000 + H 13.927470537 11.437031242 9.500000000 + O 11.364618727 12.002499242 9.500000000 + H 12.152204727 11.471266242 9.500000000 + H 10.601240727 11.437031242 9.500000000 + O 19.957378864 14.402999090 9.500000000 + H 20.744964864 13.871766090 9.500000000 + H 19.194000864 13.837531090 9.500000000 + O 16.631149054 14.402999090 9.500000000 + H 17.418735054 13.871766090 9.500000000 + H 15.867771054 13.837531090 9.500000000 + O 13.304919243 14.402999090 9.500000000 + H 14.092505243 13.871766090 9.500000000 + H 12.541541243 13.837531090 9.500000000 + O 18.017078348 16.803498938 9.500000000 + H 18.804664348 16.272265938 9.500000000 + O 14.690848537 16.803498938 9.500000000 + H 15.478434537 16.272265938 9.500000000 + H 13.927470537 16.238030938 9.500000000 + O 11.364618727 16.803498938 9.500000000 + H 12.152204727 16.272265938 9.500000000 + H 10.601240727 16.238030938 9.500000000 + O 10.364618727 19.803498938 9.500000000 + H 11.152204727 19.272265938 9.500000000 + O 10.364618727 19.803498938 14.500000000 + H 11.152204727 19.272265938 14.500000000 &END COORD &END SUBSYS &END FORCE_EVAL @@ -674,692 +674,684 @@ H 11.152204727 19.272265938 14.500000000 ATOM O CHARGE 0 &END CHARGE - - &SPLINE - EPS_SPLINE 1.E-5 - #EMAX_SPLINE 2.0 - &END - - &NONBONDED - + &NONBONDED &GENPOT - atoms O Pt - FUNCTION A/r^alpha-C/r^6 - VARIABLES r - PARAMETERS A alpha C - VALUES 71059.888 11.0 29.48697 - RCUT 12 + ATOMS O Pt + FUNCTION A/r^alpha-C/r^6 + PARAMETERS A alpha C + RCUT 12 + VALUES 71059.888 11.0 29.48697 + VARIABLES r &END GENPOT - &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 0.0 - SIGMA 3.166 RCUT 12 + SIGMA 3.166 &END LENNARD-JONES &LENNARD-JONES - atoms Pt Pt + ATOMS Pt Pt EPSILON 0.0 - SIGMA 3.166 RCUT 12 + SIGMA 3.166 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.166 RCUT 12 + SIGMA 3.166 &END LENNARD-JONES &LENNARD-JONES - atoms H O + ATOMS H O EPSILON 0.0 - SIGMA 3.166 RCUT 12 + SIGMA 3.166 &END LENNARD-JONES &LENNARD-JONES - atoms H Pt + ATOMS H Pt EPSILON 0.0 - SIGMA 3.166 RCUT 12 + SIGMA 3.166 &END LENNARD-JONES - &END - + &END NONBONDED + &SPLINE + EPS_SPLINE 1.E-5 + #EMAX_SPLINE 2.0 + &END SPLINE &END FORCEFIELD - &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM - &SUBSYS &CELL - ABC [angstrom] 33.2623 28.8060 35.0 + ABC [angstrom] 33.2623 28.8060 35.0 PERIODIC XYZ &END CELL &COORD -Pt 0.000000 0.000000 0.000000 -Pt 1.385929 2.400500 0.000000 -Pt 2.771859 0.000000 0.000000 -Pt 4.157788 2.400500 0.000000 -Pt 5.543717 0.000000 0.000000 -Pt 6.929646 2.400500 0.000000 -Pt 8.315576 0.000000 0.000000 -Pt 9.701505 2.400500 0.000000 -Pt 11.087434 0.000000 0.000000 -Pt 12.473363 2.400500 0.000000 -Pt 13.859293 0.000000 0.000000 -Pt 15.245222 2.400500 0.000000 -Pt 16.631151 0.000000 0.000000 -Pt 18.017080 2.400500 0.000000 -Pt 19.403010 0.000000 0.000000 -Pt 20.788939 2.400500 0.000000 -Pt 22.174868 0.000000 0.000000 -Pt 23.560798 2.400500 0.000000 -Pt 24.946727 0.000000 0.000000 -Pt 26.332656 2.400500 0.000000 -Pt 27.718585 0.000000 0.000000 -Pt 29.104515 2.400500 0.000000 -Pt 30.490444 0.000000 0.000000 -Pt 31.876373 2.400500 0.000000 -Pt 0.000000 4.801000 0.000000 -Pt 1.385929 7.201499 0.000000 -Pt 2.771859 4.801000 0.000000 -Pt 4.157788 7.201499 0.000000 -Pt 5.543717 4.801000 0.000000 -Pt 6.929646 7.201499 0.000000 -Pt 8.315576 4.801000 0.000000 -Pt 9.701505 7.201499 0.000000 -Pt 11.087434 4.801000 0.000000 -Pt 12.473363 7.201499 0.000000 -Pt 13.859293 4.801000 0.000000 -Pt 15.245222 7.201499 0.000000 -Pt 16.631151 4.801000 0.000000 -Pt 18.017080 7.201499 0.000000 -Pt 19.403010 4.801000 0.000000 -Pt 20.788939 7.201499 0.000000 -Pt 22.174868 4.801000 0.000000 -Pt 23.560798 7.201499 0.000000 -Pt 24.946727 4.801000 0.000000 -Pt 26.332656 7.201499 0.000000 -Pt 27.718585 4.801000 0.000000 -Pt 29.104515 7.201499 0.000000 -Pt 30.490444 4.801000 0.000000 -Pt 31.876373 7.201499 0.000000 -Pt 0.000000 9.601999 0.000000 -Pt 1.385929 12.002499 0.000000 -Pt 2.771859 9.601999 0.000000 -Pt 4.157788 12.002499 0.000000 -Pt 5.543717 9.601999 0.000000 -Pt 6.929646 12.002499 0.000000 -Pt 8.315576 9.601999 0.000000 -Pt 9.701505 12.002499 0.000000 -Pt 11.087434 9.601999 0.000000 -Pt 12.473363 12.002499 0.000000 -Pt 13.859293 9.601999 0.000000 -Pt 15.245222 12.002499 0.000000 -Pt 16.631151 9.601999 0.000000 -Pt 18.017080 12.002499 0.000000 -Pt 19.403010 9.601999 0.000000 -Pt 20.788939 12.002499 0.000000 -Pt 22.174868 9.601999 0.000000 -Pt 23.560798 12.002499 0.000000 -Pt 24.946727 9.601999 0.000000 -Pt 26.332656 12.002499 0.000000 -Pt 27.718585 9.601999 0.000000 -Pt 29.104515 12.002499 0.000000 -Pt 30.490444 9.601999 0.000000 -Pt 31.876373 12.002499 0.000000 -Pt 0.000000 14.402999 0.000000 -Pt 1.385929 16.803499 0.000000 -Pt 2.771859 14.402999 0.000000 -Pt 4.157788 16.803499 0.000000 -Pt 5.543717 14.402999 0.000000 -Pt 6.929646 16.803499 0.000000 -Pt 8.315576 14.402999 0.000000 -Pt 9.701505 16.803499 0.000000 -Pt 11.087434 14.402999 0.000000 -Pt 12.473363 16.803499 0.000000 -Pt 13.859293 14.402999 0.000000 -Pt 15.245222 16.803499 0.000000 -Pt 16.631151 14.402999 0.000000 -Pt 18.017080 16.803499 0.000000 -Pt 19.403010 14.402999 0.000000 -Pt 20.788939 16.803499 0.000000 -Pt 22.174868 14.402999 0.000000 -Pt 23.560798 16.803499 0.000000 -Pt 24.946727 14.402999 0.000000 -Pt 26.332656 16.803499 0.000000 -Pt 27.718585 14.402999 0.000000 -Pt 29.104515 16.803499 0.000000 -Pt 30.490444 14.402999 0.000000 -Pt 31.876373 16.803499 0.000000 -Pt 0.000000 19.203998 0.000000 -Pt 1.385929 21.604498 0.000000 -Pt 2.771859 19.203998 0.000000 -Pt 4.157788 21.604498 0.000000 -Pt 5.543717 19.203998 0.000000 -Pt 6.929646 21.604498 0.000000 -Pt 8.315576 19.203998 0.000000 -Pt 9.701505 21.604498 0.000000 -Pt 11.087434 19.203998 0.000000 -Pt 12.473363 21.604498 0.000000 -Pt 13.859293 19.203998 0.000000 -Pt 15.245222 21.604498 0.000000 -Pt 16.631151 19.203998 0.000000 -Pt 18.017080 21.604498 0.000000 -Pt 19.403010 19.203998 0.000000 -Pt 20.788939 21.604498 0.000000 -Pt 22.174868 19.203998 0.000000 -Pt 23.560798 21.604498 0.000000 -Pt 24.946727 19.203998 0.000000 -Pt 26.332656 21.604498 0.000000 -Pt 27.718585 19.203998 0.000000 -Pt 29.104515 21.604498 0.000000 -Pt 30.490444 19.203998 0.000000 -Pt 31.876373 21.604498 0.000000 -Pt 0.000000 24.004998 0.000000 -Pt 1.385929 26.405498 0.000000 -Pt 2.771859 24.004998 0.000000 -Pt 4.157788 26.405498 0.000000 -Pt 5.543717 24.004998 0.000000 -Pt 6.929646 26.405498 0.000000 -Pt 8.315576 24.004998 0.000000 -Pt 9.701505 26.405498 0.000000 -Pt 11.087434 24.004998 0.000000 -Pt 12.473363 26.405498 0.000000 -Pt 13.859293 24.004998 0.000000 -Pt 15.245222 26.405498 0.000000 -Pt 16.631151 24.004998 0.000000 -Pt 18.017080 26.405498 0.000000 -Pt 19.403010 24.004998 0.000000 -Pt 20.788939 26.405498 0.000000 -Pt 22.174868 24.004998 0.000000 -Pt 23.560798 26.405498 0.000000 -Pt 24.946727 24.004998 0.000000 -Pt 26.332656 26.405498 0.000000 -Pt 27.718585 24.004998 0.000000 -Pt 29.104515 26.405498 0.000000 -Pt 30.490444 24.004998 0.000000 -Pt 31.876373 26.405498 0.000000 -Pt 1.385929 0.800167 2.263213 -Pt 0.000000 3.200666 2.263213 -Pt 4.157788 0.800167 2.263213 -Pt 2.771859 3.200666 2.263213 -Pt 6.929646 0.800167 2.263213 -Pt 5.543717 3.200666 2.263213 -Pt 9.701505 0.800167 2.263213 -Pt 8.315576 3.200666 2.263213 -Pt 12.473363 0.800167 2.263213 -Pt 11.087434 3.200666 2.263213 -Pt 15.245222 0.800167 2.263213 -Pt 13.859293 3.200666 2.263213 -Pt 18.017080 0.800167 2.263213 -Pt 16.631151 3.200666 2.263213 -Pt 20.788939 0.800167 2.263213 -Pt 19.403010 3.200666 2.263213 -Pt 23.560798 0.800167 2.263213 -Pt 22.174868 3.200666 2.263213 -Pt 26.332656 0.800167 2.263213 -Pt 24.946727 3.200666 2.263213 -Pt 29.104515 0.800167 2.263213 -Pt 27.718585 3.200666 2.263213 -Pt 31.876373 0.800167 2.263213 -Pt 30.490444 3.200666 2.263213 -Pt 1.385929 5.601166 2.263213 -Pt 0.000000 8.001666 2.263213 -Pt 4.157788 5.601166 2.263213 -Pt 2.771859 8.001666 2.263213 -Pt 6.929646 5.601166 2.263213 -Pt 5.543717 8.001666 2.263213 -Pt 9.701505 5.601166 2.263213 -Pt 8.315576 8.001666 2.263213 -Pt 12.473363 5.601166 2.263213 -Pt 11.087434 8.001666 2.263213 -Pt 15.245222 5.601166 2.263213 -Pt 13.859293 8.001666 2.263213 -Pt 18.017080 5.601166 2.263213 -Pt 16.631151 8.001666 2.263213 -Pt 20.788939 5.601166 2.263213 -Pt 19.403010 8.001666 2.263213 -Pt 23.560798 5.601166 2.263213 -Pt 22.174868 8.001666 2.263213 -Pt 26.332656 5.601166 2.263213 -Pt 24.946727 8.001666 2.263213 -Pt 29.104515 5.601166 2.263213 -Pt 27.718585 8.001666 2.263213 -Pt 31.876373 5.601166 2.263213 -Pt 30.490444 8.001666 2.263213 -Pt 1.385929 10.402166 2.263213 -Pt 0.000000 12.802666 2.263213 -Pt 4.157788 10.402166 2.263213 -Pt 2.771859 12.802666 2.263213 -Pt 6.929646 10.402166 2.263213 -Pt 5.543717 12.802666 2.263213 -Pt 9.701505 10.402166 2.263213 -Pt 8.315576 12.802666 2.263213 -Pt 12.473363 10.402166 2.263213 -Pt 11.087434 12.802666 2.263213 -Pt 15.245222 10.402166 2.263213 -Pt 13.859293 12.802666 2.263213 -Pt 18.017080 10.402166 2.263213 -Pt 16.631151 12.802666 2.263213 -Pt 20.788939 10.402166 2.263213 -Pt 19.403010 12.802666 2.263213 -Pt 23.560798 10.402166 2.263213 -Pt 22.174868 12.802666 2.263213 -Pt 26.332656 10.402166 2.263213 -Pt 24.946727 12.802666 2.263213 -Pt 29.104515 10.402166 2.263213 -Pt 27.718585 12.802666 2.263213 -Pt 31.876373 10.402166 2.263213 -Pt 30.490444 12.802666 2.263213 -Pt 1.385929 15.203165 2.263213 -Pt 0.000000 17.603665 2.263213 -Pt 4.157788 15.203165 2.263213 -Pt 2.771859 17.603665 2.263213 -Pt 6.929646 15.203165 2.263213 -Pt 5.543717 17.603665 2.263213 -Pt 9.701505 15.203165 2.263213 -Pt 8.315576 17.603665 2.263213 -Pt 12.473363 15.203165 2.263213 -Pt 11.087434 17.603665 2.263213 -Pt 15.245222 15.203165 2.263213 -Pt 13.859293 17.603665 2.263213 -Pt 18.017080 15.203165 2.263213 -Pt 16.631151 17.603665 2.263213 -Pt 20.788939 15.203165 2.263213 -Pt 19.403010 17.603665 2.263213 -Pt 23.560798 15.203165 2.263213 -Pt 22.174868 17.603665 2.263213 -Pt 26.332656 15.203165 2.263213 -Pt 24.946727 17.603665 2.263213 -Pt 29.104515 15.203165 2.263213 -Pt 27.718585 17.603665 2.263213 -Pt 31.876373 15.203165 2.263213 -Pt 30.490444 17.603665 2.263213 -Pt 1.385929 20.004165 2.263213 -Pt 0.000000 22.404665 2.263213 -Pt 4.157788 20.004165 2.263213 -Pt 2.771859 22.404665 2.263213 -Pt 6.929646 20.004165 2.263213 -Pt 5.543717 22.404665 2.263213 -Pt 9.701505 20.004165 2.263213 -Pt 8.315576 22.404665 2.263213 -Pt 12.473363 20.004165 2.263213 -Pt 11.087434 22.404665 2.263213 -Pt 15.245222 20.004165 2.263213 -Pt 13.859293 22.404665 2.263213 -Pt 18.017080 20.004165 2.263213 -Pt 16.631151 22.404665 2.263213 -Pt 20.788939 20.004165 2.263213 -Pt 19.403010 22.404665 2.263213 -Pt 23.560798 20.004165 2.263213 -Pt 22.174868 22.404665 2.263213 -Pt 26.332656 20.004165 2.263213 -Pt 24.946727 22.404665 2.263213 -Pt 29.104515 20.004165 2.263213 -Pt 27.718585 22.404665 2.263213 -Pt 31.876373 20.004165 2.263213 -Pt 30.490444 22.404665 2.263213 -Pt 1.385929 24.805165 2.263213 -Pt 0.000000 27.205664 2.263213 -Pt 4.157788 24.805165 2.263213 -Pt 2.771859 27.205664 2.263213 -Pt 6.929646 24.805165 2.263213 -Pt 5.543717 27.205664 2.263213 -Pt 9.701505 24.805165 2.263213 -Pt 8.315576 27.205664 2.263213 -Pt 12.473363 24.805165 2.263213 -Pt 11.087434 27.205664 2.263213 -Pt 15.245222 24.805165 2.263213 -Pt 13.859293 27.205664 2.263213 -Pt 18.017080 24.805165 2.263213 -Pt 16.631151 27.205664 2.263213 -Pt 20.788939 24.805165 2.263213 -Pt 19.403010 27.205664 2.263213 -Pt 23.560798 24.805165 2.263213 -Pt 22.174868 27.205664 2.263213 -Pt 26.332656 24.805165 2.263213 -Pt 24.946727 27.205664 2.263213 -Pt 29.104515 24.805165 2.263213 -Pt 27.718585 27.205664 2.263213 -Pt 31.876373 24.805165 2.263213 -Pt 30.490444 27.205664 2.263213 -Pt 0.000000 1.600333 4.526426 -Pt 1.385929 -0.800167 4.526426 -Pt 2.771859 1.600333 4.526426 -Pt 4.157788 -0.800167 4.526426 -Pt 5.543717 1.600333 4.526426 -Pt 6.929646 -0.800167 4.526426 -Pt 8.315576 1.600333 4.526426 -Pt 9.701505 -0.800167 4.526426 -Pt 11.087434 1.600333 4.526426 -Pt 12.473363 -0.800167 4.526426 -Pt 13.859293 1.600333 4.526426 -Pt 15.245222 -0.800167 4.526426 -Pt 16.631151 1.600333 4.526426 -Pt 18.017080 -0.800167 4.526426 -Pt 19.403010 1.600333 4.526426 -Pt 20.788939 -0.800167 4.526426 -Pt 22.174868 1.600333 4.526426 -Pt 23.560798 -0.800167 4.526426 -Pt 24.946727 1.600333 4.526426 -Pt 26.332656 -0.800167 4.526426 -Pt 27.718585 1.600333 4.526426 -Pt 29.104515 -0.800167 4.526426 -Pt 30.490444 1.600333 4.526426 -Pt 31.876373 -0.800167 4.526426 -Pt 0.000000 6.401333 4.526426 -Pt 1.385929 4.000833 4.526426 -Pt 2.771859 6.401333 4.526426 -Pt 4.157788 4.000833 4.526426 -Pt 5.543717 6.401333 4.526426 -Pt 6.929646 4.000833 4.526426 -Pt 8.315576 6.401333 4.526426 -Pt 9.701505 4.000833 4.526426 -Pt 11.087434 6.401333 4.526426 -Pt 12.473363 4.000833 4.526426 -Pt 13.859293 6.401333 4.526426 -Pt 15.245222 4.000833 4.526426 -Pt 16.631151 6.401333 4.526426 -Pt 18.017080 4.000833 4.526426 -Pt 19.403010 6.401333 4.526426 -Pt 20.788939 4.000833 4.526426 -Pt 22.174868 6.401333 4.526426 -Pt 23.560798 4.000833 4.526426 -Pt 24.946727 6.401333 4.526426 -Pt 26.332656 4.000833 4.526426 -Pt 27.718585 6.401333 4.526426 -Pt 29.104515 4.000833 4.526426 -Pt 30.490444 6.401333 4.526426 -Pt 31.876373 4.000833 4.526426 -Pt 0.000000 11.202332 4.526426 -Pt 1.385929 8.801833 4.526426 -Pt 2.771859 11.202332 4.526426 -Pt 4.157788 8.801833 4.526426 -Pt 5.543717 11.202332 4.526426 -Pt 6.929646 8.801833 4.526426 -Pt 8.315576 11.202332 4.526426 -Pt 9.701505 8.801833 4.526426 -Pt 11.087434 11.202332 4.526426 -Pt 12.473363 8.801833 4.526426 -Pt 13.859293 11.202332 4.526426 -Pt 15.245222 8.801833 4.526426 -Pt 16.631151 11.202332 4.526426 -Pt 18.017080 8.801833 4.526426 -Pt 19.403010 11.202332 4.526426 -Pt 20.788939 8.801833 4.526426 -Pt 22.174868 11.202332 4.526426 -Pt 23.560798 8.801833 4.526426 -Pt 24.946727 11.202332 4.526426 -Pt 26.332656 8.801833 4.526426 -Pt 27.718585 11.202332 4.526426 -Pt 29.104515 8.801833 4.526426 -Pt 30.490444 11.202332 4.526426 -Pt 31.876373 8.801833 4.526426 -Pt 0.000000 16.003332 4.526426 -Pt 1.385929 13.602832 4.526426 -Pt 2.771859 16.003332 4.526426 -Pt 4.157788 13.602832 4.526426 -Pt 5.543717 16.003332 4.526426 -Pt 6.929646 13.602832 4.526426 -Pt 8.315576 16.003332 4.526426 -Pt 9.701505 13.602832 4.526426 -Pt 11.087434 16.003332 4.526426 -Pt 12.473363 13.602832 4.526426 -Pt 13.859293 16.003332 4.526426 -Pt 15.245222 13.602832 4.526426 -Pt 16.631151 16.003332 4.526426 -Pt 18.017080 13.602832 4.526426 -Pt 19.403010 16.003332 4.526426 -Pt 20.788939 13.602832 4.526426 -Pt 22.174868 16.003332 4.526426 -Pt 23.560798 13.602832 4.526426 -Pt 24.946727 16.003332 4.526426 -Pt 26.332656 13.602832 4.526426 -Pt 27.718585 16.003332 4.526426 -Pt 29.104515 13.602832 4.526426 -Pt 30.490444 16.003332 4.526426 -Pt 31.876373 13.602832 4.526426 -Pt 0.000000 20.804332 4.526426 -Pt 1.385929 18.403832 4.526426 -Pt 2.771859 20.804332 4.526426 -Pt 4.157788 18.403832 4.526426 -Pt 5.543717 20.804332 4.526426 -Pt 6.929646 18.403832 4.526426 -Pt 8.315576 20.804332 4.526426 -Pt 9.701505 18.403832 4.526426 -Pt 11.087434 20.804332 4.526426 -Pt 12.473363 18.403832 4.526426 -Pt 13.859293 20.804332 4.526426 -Pt 15.245222 18.403832 4.526426 -Pt 16.631151 20.804332 4.526426 -Pt 18.017080 18.403832 4.526426 -Pt 19.403010 20.804332 4.526426 -Pt 20.788939 18.403832 4.526426 -Pt 22.174868 20.804332 4.526426 -Pt 23.560798 18.403832 4.526426 -Pt 24.946727 20.804332 4.526426 -Pt 26.332656 18.403832 4.526426 -Pt 27.718585 20.804332 4.526426 -Pt 29.104515 18.403832 4.526426 -Pt 30.490444 20.804332 4.526426 -Pt 31.876373 18.403832 4.526426 -Pt 0.000000 25.605331 4.526426 -Pt 1.385929 23.204831 4.526426 -Pt 2.771859 25.605331 4.526426 -Pt 4.157788 23.204831 4.526426 -Pt 5.543717 25.605331 4.526426 -Pt 6.929646 23.204831 4.526426 -Pt 8.315576 25.605331 4.526426 -Pt 9.701505 23.204831 4.526426 -Pt 11.087434 25.605331 4.526426 -Pt 12.473363 23.204831 4.526426 -Pt 13.859293 25.605331 4.526426 -Pt 15.245222 23.204831 4.526426 -Pt 16.631151 25.605331 4.526426 -Pt 18.017080 23.204831 4.526426 -Pt 19.403010 25.605331 4.526426 -Pt 20.788939 23.204831 4.526426 -Pt 22.174868 25.605331 4.526426 -Pt 23.560798 23.204831 4.526426 -Pt 24.946727 25.605331 4.526426 -Pt 26.332656 23.204831 4.526426 -Pt 27.718585 25.605331 4.526426 -Pt 29.104515 23.204831 4.526426 -Pt 30.490444 25.605331 4.526426 -Pt 31.876373 23.204831 4.526426 -Pt 0.000000 0.000000 6.789640 -Pt 1.385929 2.400500 6.789640 -Pt 2.771859 0.000000 6.789640 -Pt 4.157788 2.400500 6.789640 -Pt 5.543717 0.000000 6.789640 -Pt 6.929646 2.400500 6.789640 -Pt 8.315576 0.000000 6.789640 -Pt 9.701505 2.400500 6.789640 -Pt 11.087434 0.000000 6.789640 -Pt 12.473363 2.400500 6.789640 -Pt 13.859293 0.000000 6.789640 -Pt 15.245222 2.400500 6.789640 -Pt 16.631151 0.000000 6.789640 -Pt 18.017080 2.400500 6.789640 -Pt 19.403010 0.000000 6.789640 -Pt 20.788939 2.400500 6.789640 -Pt 22.174868 0.000000 6.789640 -Pt 23.560798 2.400500 6.789640 -Pt 24.946727 0.000000 6.789640 -Pt 26.332656 2.400500 6.789640 -Pt 27.718585 0.000000 6.789640 -Pt 29.104515 2.400500 6.789640 -Pt 30.490444 0.000000 6.789640 -Pt 31.876373 2.400500 6.789640 -Pt 0.000000 4.801000 6.789640 -Pt 1.385929 7.201499 6.789640 -Pt 2.771859 4.801000 6.789640 -Pt 4.157788 7.201499 6.789640 -Pt 5.543717 4.801000 6.789640 -Pt 6.929646 7.201499 6.789640 -Pt 8.315576 4.801000 6.789640 -Pt 9.701505 7.201499 6.789640 -Pt 11.087434 4.801000 6.789640 -Pt 12.473363 7.201499 6.789640 -Pt 13.859293 4.801000 6.789640 -Pt 15.245222 7.201499 6.789640 -Pt 16.631151 4.801000 6.789640 -Pt 18.017080 7.201499 6.789640 -Pt 19.403010 4.801000 6.789640 -Pt 20.788939 7.201499 6.789640 -Pt 22.174868 4.801000 6.789640 -Pt 23.560798 7.201499 6.789640 -Pt 24.946727 4.801000 6.789640 -Pt 26.332656 7.201499 6.789640 -Pt 27.718585 4.801000 6.789640 -Pt 29.104515 7.201499 6.789640 -Pt 30.490444 4.801000 6.789640 -Pt 31.876373 7.201499 6.789640 -Pt 0.000000 9.601999 6.789640 -Pt 1.385929 12.002499 6.789640 -Pt 2.771859 9.601999 6.789640 -Pt 4.157788 12.002499 6.789640 -Pt 5.543717 9.601999 6.789640 -Pt 6.929646 12.002499 6.789640 -Pt 8.315576 9.601999 6.789640 -Pt 9.701505 12.002499 6.789640 -Pt 11.087434 9.601999 6.789640 -Pt 12.473363 12.002499 6.789640 -Pt 13.859293 9.601999 6.789640 -Pt 15.245222 12.002499 6.789640 -Pt 16.631151 9.601999 6.789640 -Pt 18.017080 12.002499 6.789640 -Pt 19.403010 9.601999 6.789640 -Pt 20.788939 12.002499 6.789640 -Pt 22.174868 9.601999 6.789640 -Pt 23.560798 12.002499 6.789640 -Pt 24.946727 9.601999 6.789640 -Pt 26.332656 12.002499 6.789640 -Pt 27.718585 9.601999 6.789640 -Pt 29.104515 12.002499 6.789640 -Pt 30.490444 9.601999 6.789640 -Pt 31.876373 12.002499 6.789640 -Pt 0.000000 14.402999 6.789640 -Pt 1.385929 16.803499 6.789640 -Pt 2.771859 14.402999 6.789640 -Pt 4.157788 16.803499 6.789640 -Pt 5.543717 14.402999 6.789640 -Pt 6.929646 16.803499 6.789640 -Pt 8.315576 14.402999 6.789640 -Pt 9.701505 16.803499 6.789640 -Pt 11.087434 14.402999 6.789640 -Pt 12.473363 16.803499 6.789640 -Pt 13.859293 14.402999 6.789640 -Pt 15.245222 16.803499 6.789640 -Pt 16.631151 14.402999 6.789640 -Pt 18.017080 16.803499 6.789640 -Pt 19.403010 14.402999 6.789640 -Pt 20.788939 16.803499 6.789640 -Pt 22.174868 14.402999 6.789640 -Pt 23.560798 16.803499 6.789640 -Pt 24.946727 14.402999 6.789640 -Pt 26.332656 16.803499 6.789640 -Pt 27.718585 14.402999 6.789640 -Pt 29.104515 16.803499 6.789640 -Pt 30.490444 14.402999 6.789640 -Pt 31.876373 16.803499 6.789640 -Pt 0.000000 19.203998 6.789640 -Pt 1.385929 21.604498 6.789640 -Pt 2.771859 19.203998 6.789640 -Pt 4.157788 21.604498 6.789640 -Pt 5.543717 19.203998 6.789640 -Pt 6.929646 21.604498 6.789640 -Pt 8.315576 19.203998 6.789640 -Pt 9.701505 21.604498 6.789640 -Pt 11.087434 19.203998 6.789640 -Pt 12.473363 21.604498 6.789640 -Pt 13.859293 19.203998 6.789640 -Pt 15.245222 21.604498 6.789640 -Pt 16.631151 19.203998 6.789640 -Pt 18.017080 21.604498 6.789640 -Pt 19.403010 19.203998 6.789640 -Pt 20.788939 21.604498 6.789640 -Pt 22.174868 19.203998 6.789640 -Pt 23.560798 21.604498 6.789640 -Pt 24.946727 19.203998 6.789640 -Pt 26.332656 21.604498 6.789640 -Pt 27.718585 19.203998 6.789640 -Pt 29.104515 21.604498 6.789640 -Pt 30.490444 19.203998 6.789640 -Pt 31.876373 21.604498 6.789640 -Pt 0.000000 24.004998 6.789640 -Pt 1.385929 26.405498 6.789640 -Pt 2.771859 24.004998 6.789640 -Pt 4.157788 26.405498 6.789640 -Pt 5.543717 24.004998 6.789640 -Pt 6.929646 26.405498 6.789640 -Pt 8.315576 24.004998 6.789640 -Pt 9.701505 26.405498 6.789640 -Pt 11.087434 24.004998 6.789640 -Pt 12.473363 26.405498 6.789640 -Pt 13.859293 24.004998 6.789640 -Pt 15.245222 26.405498 6.789640 -Pt 16.631151 24.004998 6.789640 -Pt 18.017080 26.405498 6.789640 -Pt 19.403010 24.004998 6.789640 -Pt 20.788939 26.405498 6.789640 -Pt 22.174868 24.004998 6.789640 -Pt 23.560798 26.405498 6.789640 -Pt 24.946727 24.004998 6.789640 -Pt 26.332656 26.405498 6.789640 -Pt 27.718585 24.004998 6.789640 -Pt 29.104515 26.405498 6.789640 -Pt 30.490444 24.004998 6.789640 -Pt 31.876373 26.405498 6.789640 -O 19.957378864 9.601999393 9.500000000 -H 20.744964864 9.070766393 9.500000000 -H 19.194000864 9.036531393 9.500000000 -O 16.631149054 9.601999393 9.500000000 -H 17.418735054 9.070766393 9.500000000 -H 15.867771054 9.036531393 9.500000000 -O 13.304919243 9.601999393 9.500000000 -H 14.092505243 9.070766393 9.500000000 -H 12.541541243 9.036531393 9.500000000 -O 18.017078348 12.002499242 9.500000000 -H 18.804664348 11.471266242 9.500000000 -H 17.253700348 11.437031242 9.500000000 -O 14.690848537 12.002499242 9.500000000 -H 13.927470537 11.437031242 9.500000000 -O 11.364618727 12.002499242 9.500000000 -H 12.152204727 11.471266242 9.500000000 -H 10.601240727 11.437031242 9.500000000 -O 19.957378864 14.402999090 9.500000000 -H 20.744964864 13.871766090 9.500000000 -H 19.194000864 13.837531090 9.500000000 -O 16.631149054 14.402999090 9.500000000 -H 17.418735054 13.871766090 9.500000000 -H 15.867771054 13.837531090 9.500000000 -O 13.304919243 14.402999090 9.500000000 -H 14.092505243 13.871766090 9.500000000 -H 12.541541243 13.837531090 9.500000000 -O 18.017078348 16.803498938 9.500000000 -H 18.804664348 16.272265938 9.500000000 -O 14.690848537 16.803498938 9.500000000 -H 15.478434537 16.272265938 9.500000000 -H 13.927470537 16.238030938 9.500000000 -O 11.364618727 16.803498938 9.500000000 -H 12.152204727 16.272265938 9.500000000 -H 10.601240727 16.238030938 9.500000000 -O 10.364618727 19.803498938 9.500000000 -H 11.152204727 19.272265938 9.500000000 -O 10.364618727 19.803498938 14.500000000 -H 11.152204727 19.272265938 14.500000000 + Pt 0.000000 0.000000 0.000000 + Pt 1.385929 2.400500 0.000000 + Pt 2.771859 0.000000 0.000000 + Pt 4.157788 2.400500 0.000000 + Pt 5.543717 0.000000 0.000000 + Pt 6.929646 2.400500 0.000000 + Pt 8.315576 0.000000 0.000000 + Pt 9.701505 2.400500 0.000000 + Pt 11.087434 0.000000 0.000000 + Pt 12.473363 2.400500 0.000000 + Pt 13.859293 0.000000 0.000000 + Pt 15.245222 2.400500 0.000000 + Pt 16.631151 0.000000 0.000000 + Pt 18.017080 2.400500 0.000000 + Pt 19.403010 0.000000 0.000000 + Pt 20.788939 2.400500 0.000000 + Pt 22.174868 0.000000 0.000000 + Pt 23.560798 2.400500 0.000000 + Pt 24.946727 0.000000 0.000000 + Pt 26.332656 2.400500 0.000000 + Pt 27.718585 0.000000 0.000000 + Pt 29.104515 2.400500 0.000000 + Pt 30.490444 0.000000 0.000000 + Pt 31.876373 2.400500 0.000000 + Pt 0.000000 4.801000 0.000000 + Pt 1.385929 7.201499 0.000000 + Pt 2.771859 4.801000 0.000000 + Pt 4.157788 7.201499 0.000000 + Pt 5.543717 4.801000 0.000000 + Pt 6.929646 7.201499 0.000000 + Pt 8.315576 4.801000 0.000000 + Pt 9.701505 7.201499 0.000000 + Pt 11.087434 4.801000 0.000000 + Pt 12.473363 7.201499 0.000000 + Pt 13.859293 4.801000 0.000000 + Pt 15.245222 7.201499 0.000000 + Pt 16.631151 4.801000 0.000000 + Pt 18.017080 7.201499 0.000000 + Pt 19.403010 4.801000 0.000000 + Pt 20.788939 7.201499 0.000000 + Pt 22.174868 4.801000 0.000000 + Pt 23.560798 7.201499 0.000000 + Pt 24.946727 4.801000 0.000000 + Pt 26.332656 7.201499 0.000000 + Pt 27.718585 4.801000 0.000000 + Pt 29.104515 7.201499 0.000000 + Pt 30.490444 4.801000 0.000000 + Pt 31.876373 7.201499 0.000000 + Pt 0.000000 9.601999 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Pt 24.946727 24.004998 0.000000 + Pt 26.332656 26.405498 0.000000 + Pt 27.718585 24.004998 0.000000 + Pt 29.104515 26.405498 0.000000 + Pt 30.490444 24.004998 0.000000 + Pt 31.876373 26.405498 0.000000 + Pt 1.385929 0.800167 2.263213 + Pt 0.000000 3.200666 2.263213 + Pt 4.157788 0.800167 2.263213 + Pt 2.771859 3.200666 2.263213 + Pt 6.929646 0.800167 2.263213 + Pt 5.543717 3.200666 2.263213 + Pt 9.701505 0.800167 2.263213 + Pt 8.315576 3.200666 2.263213 + Pt 12.473363 0.800167 2.263213 + Pt 11.087434 3.200666 2.263213 + Pt 15.245222 0.800167 2.263213 + Pt 13.859293 3.200666 2.263213 + Pt 18.017080 0.800167 2.263213 + Pt 16.631151 3.200666 2.263213 + Pt 20.788939 0.800167 2.263213 + Pt 19.403010 3.200666 2.263213 + Pt 23.560798 0.800167 2.263213 + Pt 22.174868 3.200666 2.263213 + Pt 26.332656 0.800167 2.263213 + Pt 24.946727 3.200666 2.263213 + Pt 29.104515 0.800167 2.263213 + Pt 27.718585 3.200666 2.263213 + Pt 31.876373 0.800167 2.263213 + Pt 30.490444 3.200666 2.263213 + Pt 1.385929 5.601166 2.263213 + Pt 0.000000 8.001666 2.263213 + Pt 4.157788 5.601166 2.263213 + Pt 2.771859 8.001666 2.263213 + Pt 6.929646 5.601166 2.263213 + Pt 5.543717 8.001666 2.263213 + Pt 9.701505 5.601166 2.263213 + Pt 8.315576 8.001666 2.263213 + Pt 12.473363 5.601166 2.263213 + Pt 11.087434 8.001666 2.263213 + Pt 15.245222 5.601166 2.263213 + Pt 13.859293 8.001666 2.263213 + Pt 18.017080 5.601166 2.263213 + Pt 16.631151 8.001666 2.263213 + Pt 20.788939 5.601166 2.263213 + Pt 19.403010 8.001666 2.263213 + Pt 23.560798 5.601166 2.263213 + Pt 22.174868 8.001666 2.263213 + Pt 26.332656 5.601166 2.263213 + Pt 24.946727 8.001666 2.263213 + Pt 29.104515 5.601166 2.263213 + Pt 27.718585 8.001666 2.263213 + Pt 31.876373 5.601166 2.263213 + Pt 30.490444 8.001666 2.263213 + Pt 1.385929 10.402166 2.263213 + Pt 0.000000 12.802666 2.263213 + Pt 4.157788 10.402166 2.263213 + Pt 2.771859 12.802666 2.263213 + Pt 6.929646 10.402166 2.263213 + Pt 5.543717 12.802666 2.263213 + Pt 9.701505 10.402166 2.263213 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15.203165 2.263213 + Pt 16.631151 17.603665 2.263213 + Pt 20.788939 15.203165 2.263213 + Pt 19.403010 17.603665 2.263213 + Pt 23.560798 15.203165 2.263213 + Pt 22.174868 17.603665 2.263213 + Pt 26.332656 15.203165 2.263213 + Pt 24.946727 17.603665 2.263213 + Pt 29.104515 15.203165 2.263213 + Pt 27.718585 17.603665 2.263213 + Pt 31.876373 15.203165 2.263213 + Pt 30.490444 17.603665 2.263213 + Pt 1.385929 20.004165 2.263213 + Pt 0.000000 22.404665 2.263213 + Pt 4.157788 20.004165 2.263213 + Pt 2.771859 22.404665 2.263213 + Pt 6.929646 20.004165 2.263213 + Pt 5.543717 22.404665 2.263213 + Pt 9.701505 20.004165 2.263213 + Pt 8.315576 22.404665 2.263213 + Pt 12.473363 20.004165 2.263213 + Pt 11.087434 22.404665 2.263213 + Pt 15.245222 20.004165 2.263213 + Pt 13.859293 22.404665 2.263213 + Pt 18.017080 20.004165 2.263213 + Pt 16.631151 22.404665 2.263213 + Pt 20.788939 20.004165 2.263213 + Pt 19.403010 22.404665 2.263213 + Pt 23.560798 20.004165 2.263213 + Pt 22.174868 22.404665 2.263213 + Pt 26.332656 20.004165 2.263213 + Pt 24.946727 22.404665 2.263213 + Pt 29.104515 20.004165 2.263213 + Pt 27.718585 22.404665 2.263213 + Pt 31.876373 20.004165 2.263213 + Pt 30.490444 22.404665 2.263213 + Pt 1.385929 24.805165 2.263213 + Pt 0.000000 27.205664 2.263213 + Pt 4.157788 24.805165 2.263213 + Pt 2.771859 27.205664 2.263213 + Pt 6.929646 24.805165 2.263213 + Pt 5.543717 27.205664 2.263213 + Pt 9.701505 24.805165 2.263213 + Pt 8.315576 27.205664 2.263213 + Pt 12.473363 24.805165 2.263213 + Pt 11.087434 27.205664 2.263213 + Pt 15.245222 24.805165 2.263213 + Pt 13.859293 27.205664 2.263213 + Pt 18.017080 24.805165 2.263213 + Pt 16.631151 27.205664 2.263213 + Pt 20.788939 24.805165 2.263213 + Pt 19.403010 27.205664 2.263213 + Pt 23.560798 24.805165 2.263213 + Pt 22.174868 27.205664 2.263213 + Pt 26.332656 24.805165 2.263213 + Pt 24.946727 27.205664 2.263213 + Pt 29.104515 24.805165 2.263213 + Pt 27.718585 27.205664 2.263213 + Pt 31.876373 24.805165 2.263213 + Pt 30.490444 27.205664 2.263213 + Pt 0.000000 1.600333 4.526426 + Pt 1.385929 -0.800167 4.526426 + Pt 2.771859 1.600333 4.526426 + Pt 4.157788 -0.800167 4.526426 + Pt 5.543717 1.600333 4.526426 + Pt 6.929646 -0.800167 4.526426 + Pt 8.315576 1.600333 4.526426 + Pt 9.701505 -0.800167 4.526426 + Pt 11.087434 1.600333 4.526426 + Pt 12.473363 -0.800167 4.526426 + Pt 13.859293 1.600333 4.526426 + Pt 15.245222 -0.800167 4.526426 + Pt 16.631151 1.600333 4.526426 + Pt 18.017080 -0.800167 4.526426 + Pt 19.403010 1.600333 4.526426 + Pt 20.788939 -0.800167 4.526426 + Pt 22.174868 1.600333 4.526426 + Pt 23.560798 -0.800167 4.526426 + Pt 24.946727 1.600333 4.526426 + Pt 26.332656 -0.800167 4.526426 + Pt 27.718585 1.600333 4.526426 + Pt 29.104515 -0.800167 4.526426 + Pt 30.490444 1.600333 4.526426 + Pt 31.876373 -0.800167 4.526426 + Pt 0.000000 6.401333 4.526426 + Pt 1.385929 4.000833 4.526426 + Pt 2.771859 6.401333 4.526426 + Pt 4.157788 4.000833 4.526426 + Pt 5.543717 6.401333 4.526426 + Pt 6.929646 4.000833 4.526426 + Pt 8.315576 6.401333 4.526426 + Pt 9.701505 4.000833 4.526426 + Pt 11.087434 6.401333 4.526426 + Pt 12.473363 4.000833 4.526426 + Pt 13.859293 6.401333 4.526426 + Pt 15.245222 4.000833 4.526426 + Pt 16.631151 6.401333 4.526426 + Pt 18.017080 4.000833 4.526426 + Pt 19.403010 6.401333 4.526426 + Pt 20.788939 4.000833 4.526426 + Pt 22.174868 6.401333 4.526426 + Pt 23.560798 4.000833 4.526426 + Pt 24.946727 6.401333 4.526426 + Pt 26.332656 4.000833 4.526426 + Pt 27.718585 6.401333 4.526426 + Pt 29.104515 4.000833 4.526426 + Pt 30.490444 6.401333 4.526426 + Pt 31.876373 4.000833 4.526426 + Pt 0.000000 11.202332 4.526426 + Pt 1.385929 8.801833 4.526426 + Pt 2.771859 11.202332 4.526426 + Pt 4.157788 8.801833 4.526426 + Pt 5.543717 11.202332 4.526426 + Pt 6.929646 8.801833 4.526426 + Pt 8.315576 11.202332 4.526426 + Pt 9.701505 8.801833 4.526426 + Pt 11.087434 11.202332 4.526426 + Pt 12.473363 8.801833 4.526426 + Pt 13.859293 11.202332 4.526426 + Pt 15.245222 8.801833 4.526426 + Pt 16.631151 11.202332 4.526426 + Pt 18.017080 8.801833 4.526426 + Pt 19.403010 11.202332 4.526426 + Pt 20.788939 8.801833 4.526426 + Pt 22.174868 11.202332 4.526426 + Pt 23.560798 8.801833 4.526426 + Pt 24.946727 11.202332 4.526426 + Pt 26.332656 8.801833 4.526426 + Pt 27.718585 11.202332 4.526426 + Pt 29.104515 8.801833 4.526426 + Pt 30.490444 11.202332 4.526426 + Pt 31.876373 8.801833 4.526426 + Pt 0.000000 16.003332 4.526426 + Pt 1.385929 13.602832 4.526426 + Pt 2.771859 16.003332 4.526426 + Pt 4.157788 13.602832 4.526426 + Pt 5.543717 16.003332 4.526426 + Pt 6.929646 13.602832 4.526426 + Pt 8.315576 16.003332 4.526426 + Pt 9.701505 13.602832 4.526426 + Pt 11.087434 16.003332 4.526426 + Pt 12.473363 13.602832 4.526426 + Pt 13.859293 16.003332 4.526426 + Pt 15.245222 13.602832 4.526426 + Pt 16.631151 16.003332 4.526426 + Pt 18.017080 13.602832 4.526426 + Pt 19.403010 16.003332 4.526426 + Pt 20.788939 13.602832 4.526426 + Pt 22.174868 16.003332 4.526426 + Pt 23.560798 13.602832 4.526426 + Pt 24.946727 16.003332 4.526426 + Pt 26.332656 13.602832 4.526426 + Pt 27.718585 16.003332 4.526426 + Pt 29.104515 13.602832 4.526426 + Pt 30.490444 16.003332 4.526426 + Pt 31.876373 13.602832 4.526426 + Pt 0.000000 20.804332 4.526426 + Pt 1.385929 18.403832 4.526426 + Pt 2.771859 20.804332 4.526426 + Pt 4.157788 18.403832 4.526426 + Pt 5.543717 20.804332 4.526426 + Pt 6.929646 18.403832 4.526426 + Pt 8.315576 20.804332 4.526426 + Pt 9.701505 18.403832 4.526426 + Pt 11.087434 20.804332 4.526426 + Pt 12.473363 18.403832 4.526426 + Pt 13.859293 20.804332 4.526426 + Pt 15.245222 18.403832 4.526426 + Pt 16.631151 20.804332 4.526426 + Pt 18.017080 18.403832 4.526426 + Pt 19.403010 20.804332 4.526426 + Pt 20.788939 18.403832 4.526426 + Pt 22.174868 20.804332 4.526426 + Pt 23.560798 18.403832 4.526426 + Pt 24.946727 20.804332 4.526426 + Pt 26.332656 18.403832 4.526426 + Pt 27.718585 20.804332 4.526426 + Pt 29.104515 18.403832 4.526426 + Pt 30.490444 20.804332 4.526426 + Pt 31.876373 18.403832 4.526426 + Pt 0.000000 25.605331 4.526426 + Pt 1.385929 23.204831 4.526426 + Pt 2.771859 25.605331 4.526426 + Pt 4.157788 23.204831 4.526426 + Pt 5.543717 25.605331 4.526426 + Pt 6.929646 23.204831 4.526426 + Pt 8.315576 25.605331 4.526426 + Pt 9.701505 23.204831 4.526426 + Pt 11.087434 25.605331 4.526426 + Pt 12.473363 23.204831 4.526426 + Pt 13.859293 25.605331 4.526426 + Pt 15.245222 23.204831 4.526426 + Pt 16.631151 25.605331 4.526426 + Pt 18.017080 23.204831 4.526426 + Pt 19.403010 25.605331 4.526426 + Pt 20.788939 23.204831 4.526426 + Pt 22.174868 25.605331 4.526426 + Pt 23.560798 23.204831 4.526426 + Pt 24.946727 25.605331 4.526426 + Pt 26.332656 23.204831 4.526426 + Pt 27.718585 25.605331 4.526426 + Pt 29.104515 23.204831 4.526426 + Pt 30.490444 25.605331 4.526426 + Pt 31.876373 23.204831 4.526426 + Pt 0.000000 0.000000 6.789640 + Pt 1.385929 2.400500 6.789640 + Pt 2.771859 0.000000 6.789640 + Pt 4.157788 2.400500 6.789640 + Pt 5.543717 0.000000 6.789640 + Pt 6.929646 2.400500 6.789640 + Pt 8.315576 0.000000 6.789640 + Pt 9.701505 2.400500 6.789640 + Pt 11.087434 0.000000 6.789640 + Pt 12.473363 2.400500 6.789640 + Pt 13.859293 0.000000 6.789640 + Pt 15.245222 2.400500 6.789640 + Pt 16.631151 0.000000 6.789640 + Pt 18.017080 2.400500 6.789640 + Pt 19.403010 0.000000 6.789640 + Pt 20.788939 2.400500 6.789640 + Pt 22.174868 0.000000 6.789640 + Pt 23.560798 2.400500 6.789640 + Pt 24.946727 0.000000 6.789640 + Pt 26.332656 2.400500 6.789640 + Pt 27.718585 0.000000 6.789640 + Pt 29.104515 2.400500 6.789640 + Pt 30.490444 0.000000 6.789640 + Pt 31.876373 2.400500 6.789640 + Pt 0.000000 4.801000 6.789640 + Pt 1.385929 7.201499 6.789640 + Pt 2.771859 4.801000 6.789640 + Pt 4.157788 7.201499 6.789640 + Pt 5.543717 4.801000 6.789640 + Pt 6.929646 7.201499 6.789640 + Pt 8.315576 4.801000 6.789640 + Pt 9.701505 7.201499 6.789640 + Pt 11.087434 4.801000 6.789640 + Pt 12.473363 7.201499 6.789640 + Pt 13.859293 4.801000 6.789640 + Pt 15.245222 7.201499 6.789640 + Pt 16.631151 4.801000 6.789640 + Pt 18.017080 7.201499 6.789640 + Pt 19.403010 4.801000 6.789640 + Pt 20.788939 7.201499 6.789640 + Pt 22.174868 4.801000 6.789640 + Pt 23.560798 7.201499 6.789640 + Pt 24.946727 4.801000 6.789640 + Pt 26.332656 7.201499 6.789640 + Pt 27.718585 4.801000 6.789640 + Pt 29.104515 7.201499 6.789640 + Pt 30.490444 4.801000 6.789640 + Pt 31.876373 7.201499 6.789640 + Pt 0.000000 9.601999 6.789640 + Pt 1.385929 12.002499 6.789640 + Pt 2.771859 9.601999 6.789640 + Pt 4.157788 12.002499 6.789640 + Pt 5.543717 9.601999 6.789640 + Pt 6.929646 12.002499 6.789640 + Pt 8.315576 9.601999 6.789640 + Pt 9.701505 12.002499 6.789640 + Pt 11.087434 9.601999 6.789640 + Pt 12.473363 12.002499 6.789640 + Pt 13.859293 9.601999 6.789640 + Pt 15.245222 12.002499 6.789640 + Pt 16.631151 9.601999 6.789640 + Pt 18.017080 12.002499 6.789640 + Pt 19.403010 9.601999 6.789640 + Pt 20.788939 12.002499 6.789640 + Pt 22.174868 9.601999 6.789640 + Pt 23.560798 12.002499 6.789640 + Pt 24.946727 9.601999 6.789640 + Pt 26.332656 12.002499 6.789640 + Pt 27.718585 9.601999 6.789640 + Pt 29.104515 12.002499 6.789640 + Pt 30.490444 9.601999 6.789640 + Pt 31.876373 12.002499 6.789640 + Pt 0.000000 14.402999 6.789640 + Pt 1.385929 16.803499 6.789640 + Pt 2.771859 14.402999 6.789640 + Pt 4.157788 16.803499 6.789640 + Pt 5.543717 14.402999 6.789640 + Pt 6.929646 16.803499 6.789640 + Pt 8.315576 14.402999 6.789640 + Pt 9.701505 16.803499 6.789640 + Pt 11.087434 14.402999 6.789640 + Pt 12.473363 16.803499 6.789640 + Pt 13.859293 14.402999 6.789640 + Pt 15.245222 16.803499 6.789640 + Pt 16.631151 14.402999 6.789640 + Pt 18.017080 16.803499 6.789640 + Pt 19.403010 14.402999 6.789640 + Pt 20.788939 16.803499 6.789640 + Pt 22.174868 14.402999 6.789640 + Pt 23.560798 16.803499 6.789640 + Pt 24.946727 14.402999 6.789640 + Pt 26.332656 16.803499 6.789640 + Pt 27.718585 14.402999 6.789640 + Pt 29.104515 16.803499 6.789640 + Pt 30.490444 14.402999 6.789640 + Pt 31.876373 16.803499 6.789640 + Pt 0.000000 19.203998 6.789640 + Pt 1.385929 21.604498 6.789640 + Pt 2.771859 19.203998 6.789640 + Pt 4.157788 21.604498 6.789640 + Pt 5.543717 19.203998 6.789640 + Pt 6.929646 21.604498 6.789640 + Pt 8.315576 19.203998 6.789640 + Pt 9.701505 21.604498 6.789640 + Pt 11.087434 19.203998 6.789640 + Pt 12.473363 21.604498 6.789640 + Pt 13.859293 19.203998 6.789640 + Pt 15.245222 21.604498 6.789640 + Pt 16.631151 19.203998 6.789640 + Pt 18.017080 21.604498 6.789640 + Pt 19.403010 19.203998 6.789640 + Pt 20.788939 21.604498 6.789640 + Pt 22.174868 19.203998 6.789640 + Pt 23.560798 21.604498 6.789640 + Pt 24.946727 19.203998 6.789640 + Pt 26.332656 21.604498 6.789640 + Pt 27.718585 19.203998 6.789640 + Pt 29.104515 21.604498 6.789640 + Pt 30.490444 19.203998 6.789640 + Pt 31.876373 21.604498 6.789640 + Pt 0.000000 24.004998 6.789640 + Pt 1.385929 26.405498 6.789640 + Pt 2.771859 24.004998 6.789640 + Pt 4.157788 26.405498 6.789640 + Pt 5.543717 24.004998 6.789640 + Pt 6.929646 26.405498 6.789640 + Pt 8.315576 24.004998 6.789640 + Pt 9.701505 26.405498 6.789640 + Pt 11.087434 24.004998 6.789640 + Pt 12.473363 26.405498 6.789640 + Pt 13.859293 24.004998 6.789640 + Pt 15.245222 26.405498 6.789640 + Pt 16.631151 24.004998 6.789640 + Pt 18.017080 26.405498 6.789640 + Pt 19.403010 24.004998 6.789640 + Pt 20.788939 26.405498 6.789640 + Pt 22.174868 24.004998 6.789640 + Pt 23.560798 26.405498 6.789640 + Pt 24.946727 24.004998 6.789640 + Pt 26.332656 26.405498 6.789640 + Pt 27.718585 24.004998 6.789640 + Pt 29.104515 26.405498 6.789640 + Pt 30.490444 24.004998 6.789640 + Pt 31.876373 26.405498 6.789640 + O 19.957378864 9.601999393 9.500000000 + H 20.744964864 9.070766393 9.500000000 + H 19.194000864 9.036531393 9.500000000 + O 16.631149054 9.601999393 9.500000000 + H 17.418735054 9.070766393 9.500000000 + H 15.867771054 9.036531393 9.500000000 + O 13.304919243 9.601999393 9.500000000 + H 14.092505243 9.070766393 9.500000000 + H 12.541541243 9.036531393 9.500000000 + O 18.017078348 12.002499242 9.500000000 + H 18.804664348 11.471266242 9.500000000 + H 17.253700348 11.437031242 9.500000000 + O 14.690848537 12.002499242 9.500000000 + H 13.927470537 11.437031242 9.500000000 + O 11.364618727 12.002499242 9.500000000 + H 12.152204727 11.471266242 9.500000000 + H 10.601240727 11.437031242 9.500000000 + O 19.957378864 14.402999090 9.500000000 + H 20.744964864 13.871766090 9.500000000 + H 19.194000864 13.837531090 9.500000000 + O 16.631149054 14.402999090 9.500000000 + H 17.418735054 13.871766090 9.500000000 + H 15.867771054 13.837531090 9.500000000 + O 13.304919243 14.402999090 9.500000000 + H 14.092505243 13.871766090 9.500000000 + H 12.541541243 13.837531090 9.500000000 + O 18.017078348 16.803498938 9.500000000 + H 18.804664348 16.272265938 9.500000000 + O 14.690848537 16.803498938 9.500000000 + H 15.478434537 16.272265938 9.500000000 + H 13.927470537 16.238030938 9.500000000 + O 11.364618727 16.803498938 9.500000000 + H 12.152204727 16.272265938 9.500000000 + H 10.601240727 16.238030938 9.500000000 + O 10.364618727 19.803498938 9.500000000 + H 11.152204727 19.272265938 9.500000000 + O 10.364618727 19.803498938 14.500000000 + H 11.152204727 19.272265938 14.500000000 &END COORD &END SUBSYS &END FORCE_EVAL #SIEPMANN subsection: T3+T4 of Siepmann-Sprik potential - &FORCE_EVAL METHOD FIST &MM @@ -1376,682 +1368,676 @@ H 11.152204727 19.272265938 14.500000000 ATOM O CHARGE 0 &END CHARGE - - &SPLINE - EPS_SPLINE 1.E-5 - #EMAX_SPLINE 2.0 - &END - - &NONBONDED + &NONBONDED + &LENNARD-JONES + ATOMS O O + EPSILON 0.0 + RCUT 12 + SIGMA 3.166 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Pt Pt + EPSILON 0.0 + RCUT 12 + SIGMA 3.166 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS H H + EPSILON 0.0 + RCUT 12 + SIGMA 3.166 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS H O + EPSILON 0.0 + RCUT 12 + SIGMA 3.166 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS H Pt + EPSILON 0.0 + RCUT 12 + SIGMA 3.166 + &END LENNARD-JONES &SIEPMANN - ATOMS O Pt - RCUT 3.2 - ALLOW_OH_FORMATION ! T3 is switched off for the particular OH- - &END - - &LENNARD-JONES - atoms O O - EPSILON 0.0 - SIGMA 3.166 - RCUT 12 - &END LENNARD-JONES - &LENNARD-JONES - atoms Pt Pt - EPSILON 0.0 - SIGMA 3.166 - RCUT 12 - &END LENNARD-JONES - &LENNARD-JONES - atoms H H - EPSILON 0.0 - SIGMA 3.166 - RCUT 12 - &END LENNARD-JONES - &LENNARD-JONES - atoms H O - EPSILON 0.0 - SIGMA 3.166 - RCUT 12 - &END LENNARD-JONES - &LENNARD-JONES - atoms H Pt - EPSILON 0.0 - SIGMA 3.166 - RCUT 12 - &END LENNARD-JONES - &END - + ALLOW_OH_FORMATION ! T3 is switched off for the particular OH- + ATOMS O Pt + RCUT 3.2 + &END SIEPMANN + &END NONBONDED + &SPLINE + EPS_SPLINE 1.E-5 + #EMAX_SPLINE 2.0 + &END SPLINE &END FORCEFIELD - &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM - &SUBSYS &CELL - ABC [angstrom] 33.2623 28.8060 35.0 + ABC [angstrom] 33.2623 28.8060 35.0 PERIODIC XYZ &END CELL &COORD -Pt 0.000000 0.000000 0.000000 -Pt 1.385929 2.400500 0.000000 -Pt 2.771859 0.000000 0.000000 -Pt 4.157788 2.400500 0.000000 -Pt 5.543717 0.000000 0.000000 -Pt 6.929646 2.400500 0.000000 -Pt 8.315576 0.000000 0.000000 -Pt 9.701505 2.400500 0.000000 -Pt 11.087434 0.000000 0.000000 -Pt 12.473363 2.400500 0.000000 -Pt 13.859293 0.000000 0.000000 -Pt 15.245222 2.400500 0.000000 -Pt 16.631151 0.000000 0.000000 -Pt 18.017080 2.400500 0.000000 -Pt 19.403010 0.000000 0.000000 -Pt 20.788939 2.400500 0.000000 -Pt 22.174868 0.000000 0.000000 -Pt 23.560798 2.400500 0.000000 -Pt 24.946727 0.000000 0.000000 -Pt 26.332656 2.400500 0.000000 -Pt 27.718585 0.000000 0.000000 -Pt 29.104515 2.400500 0.000000 -Pt 30.490444 0.000000 0.000000 -Pt 31.876373 2.400500 0.000000 -Pt 0.000000 4.801000 0.000000 -Pt 1.385929 7.201499 0.000000 -Pt 2.771859 4.801000 0.000000 -Pt 4.157788 7.201499 0.000000 -Pt 5.543717 4.801000 0.000000 -Pt 6.929646 7.201499 0.000000 -Pt 8.315576 4.801000 0.000000 -Pt 9.701505 7.201499 0.000000 -Pt 11.087434 4.801000 0.000000 -Pt 12.473363 7.201499 0.000000 -Pt 13.859293 4.801000 0.000000 -Pt 15.245222 7.201499 0.000000 -Pt 16.631151 4.801000 0.000000 -Pt 18.017080 7.201499 0.000000 -Pt 19.403010 4.801000 0.000000 -Pt 20.788939 7.201499 0.000000 -Pt 22.174868 4.801000 0.000000 -Pt 23.560798 7.201499 0.000000 -Pt 24.946727 4.801000 0.000000 -Pt 26.332656 7.201499 0.000000 -Pt 27.718585 4.801000 0.000000 -Pt 29.104515 7.201499 0.000000 -Pt 30.490444 4.801000 0.000000 -Pt 31.876373 7.201499 0.000000 -Pt 0.000000 9.601999 0.000000 -Pt 1.385929 12.002499 0.000000 -Pt 2.771859 9.601999 0.000000 -Pt 4.157788 12.002499 0.000000 -Pt 5.543717 9.601999 0.000000 -Pt 6.929646 12.002499 0.000000 -Pt 8.315576 9.601999 0.000000 -Pt 9.701505 12.002499 0.000000 -Pt 11.087434 9.601999 0.000000 -Pt 12.473363 12.002499 0.000000 -Pt 13.859293 9.601999 0.000000 -Pt 15.245222 12.002499 0.000000 -Pt 16.631151 9.601999 0.000000 -Pt 18.017080 12.002499 0.000000 -Pt 19.403010 9.601999 0.000000 -Pt 20.788939 12.002499 0.000000 -Pt 22.174868 9.601999 0.000000 -Pt 23.560798 12.002499 0.000000 -Pt 24.946727 9.601999 0.000000 -Pt 26.332656 12.002499 0.000000 -Pt 27.718585 9.601999 0.000000 -Pt 29.104515 12.002499 0.000000 -Pt 30.490444 9.601999 0.000000 -Pt 31.876373 12.002499 0.000000 -Pt 0.000000 14.402999 0.000000 -Pt 1.385929 16.803499 0.000000 -Pt 2.771859 14.402999 0.000000 -Pt 4.157788 16.803499 0.000000 -Pt 5.543717 14.402999 0.000000 -Pt 6.929646 16.803499 0.000000 -Pt 8.315576 14.402999 0.000000 -Pt 9.701505 16.803499 0.000000 -Pt 11.087434 14.402999 0.000000 -Pt 12.473363 16.803499 0.000000 -Pt 13.859293 14.402999 0.000000 -Pt 15.245222 16.803499 0.000000 -Pt 16.631151 14.402999 0.000000 -Pt 18.017080 16.803499 0.000000 -Pt 19.403010 14.402999 0.000000 -Pt 20.788939 16.803499 0.000000 -Pt 22.174868 14.402999 0.000000 -Pt 23.560798 16.803499 0.000000 -Pt 24.946727 14.402999 0.000000 -Pt 26.332656 16.803499 0.000000 -Pt 27.718585 14.402999 0.000000 -Pt 29.104515 16.803499 0.000000 -Pt 30.490444 14.402999 0.000000 -Pt 31.876373 16.803499 0.000000 -Pt 0.000000 19.203998 0.000000 -Pt 1.385929 21.604498 0.000000 -Pt 2.771859 19.203998 0.000000 -Pt 4.157788 21.604498 0.000000 -Pt 5.543717 19.203998 0.000000 -Pt 6.929646 21.604498 0.000000 -Pt 8.315576 19.203998 0.000000 -Pt 9.701505 21.604498 0.000000 -Pt 11.087434 19.203998 0.000000 -Pt 12.473363 21.604498 0.000000 -Pt 13.859293 19.203998 0.000000 -Pt 15.245222 21.604498 0.000000 -Pt 16.631151 19.203998 0.000000 -Pt 18.017080 21.604498 0.000000 -Pt 19.403010 19.203998 0.000000 -Pt 20.788939 21.604498 0.000000 -Pt 22.174868 19.203998 0.000000 -Pt 23.560798 21.604498 0.000000 -Pt 24.946727 19.203998 0.000000 -Pt 26.332656 21.604498 0.000000 -Pt 27.718585 19.203998 0.000000 -Pt 29.104515 21.604498 0.000000 -Pt 30.490444 19.203998 0.000000 -Pt 31.876373 21.604498 0.000000 -Pt 0.000000 24.004998 0.000000 -Pt 1.385929 26.405498 0.000000 -Pt 2.771859 24.004998 0.000000 -Pt 4.157788 26.405498 0.000000 -Pt 5.543717 24.004998 0.000000 -Pt 6.929646 26.405498 0.000000 -Pt 8.315576 24.004998 0.000000 -Pt 9.701505 26.405498 0.000000 -Pt 11.087434 24.004998 0.000000 -Pt 12.473363 26.405498 0.000000 -Pt 13.859293 24.004998 0.000000 -Pt 15.245222 26.405498 0.000000 -Pt 16.631151 24.004998 0.000000 -Pt 18.017080 26.405498 0.000000 -Pt 19.403010 24.004998 0.000000 -Pt 20.788939 26.405498 0.000000 -Pt 22.174868 24.004998 0.000000 -Pt 23.560798 26.405498 0.000000 -Pt 24.946727 24.004998 0.000000 -Pt 26.332656 26.405498 0.000000 -Pt 27.718585 24.004998 0.000000 -Pt 29.104515 26.405498 0.000000 -Pt 30.490444 24.004998 0.000000 -Pt 31.876373 26.405498 0.000000 -Pt 1.385929 0.800167 2.263213 -Pt 0.000000 3.200666 2.263213 -Pt 4.157788 0.800167 2.263213 -Pt 2.771859 3.200666 2.263213 -Pt 6.929646 0.800167 2.263213 -Pt 5.543717 3.200666 2.263213 -Pt 9.701505 0.800167 2.263213 -Pt 8.315576 3.200666 2.263213 -Pt 12.473363 0.800167 2.263213 -Pt 11.087434 3.200666 2.263213 -Pt 15.245222 0.800167 2.263213 -Pt 13.859293 3.200666 2.263213 -Pt 18.017080 0.800167 2.263213 -Pt 16.631151 3.200666 2.263213 -Pt 20.788939 0.800167 2.263213 -Pt 19.403010 3.200666 2.263213 -Pt 23.560798 0.800167 2.263213 -Pt 22.174868 3.200666 2.263213 -Pt 26.332656 0.800167 2.263213 -Pt 24.946727 3.200666 2.263213 -Pt 29.104515 0.800167 2.263213 -Pt 27.718585 3.200666 2.263213 -Pt 31.876373 0.800167 2.263213 -Pt 30.490444 3.200666 2.263213 -Pt 1.385929 5.601166 2.263213 -Pt 0.000000 8.001666 2.263213 -Pt 4.157788 5.601166 2.263213 -Pt 2.771859 8.001666 2.263213 -Pt 6.929646 5.601166 2.263213 -Pt 5.543717 8.001666 2.263213 -Pt 9.701505 5.601166 2.263213 -Pt 8.315576 8.001666 2.263213 -Pt 12.473363 5.601166 2.263213 -Pt 11.087434 8.001666 2.263213 -Pt 15.245222 5.601166 2.263213 -Pt 13.859293 8.001666 2.263213 -Pt 18.017080 5.601166 2.263213 -Pt 16.631151 8.001666 2.263213 -Pt 20.788939 5.601166 2.263213 -Pt 19.403010 8.001666 2.263213 -Pt 23.560798 5.601166 2.263213 -Pt 22.174868 8.001666 2.263213 -Pt 26.332656 5.601166 2.263213 -Pt 24.946727 8.001666 2.263213 -Pt 29.104515 5.601166 2.263213 -Pt 27.718585 8.001666 2.263213 -Pt 31.876373 5.601166 2.263213 -Pt 30.490444 8.001666 2.263213 -Pt 1.385929 10.402166 2.263213 -Pt 0.000000 12.802666 2.263213 -Pt 4.157788 10.402166 2.263213 -Pt 2.771859 12.802666 2.263213 -Pt 6.929646 10.402166 2.263213 -Pt 5.543717 12.802666 2.263213 -Pt 9.701505 10.402166 2.263213 -Pt 8.315576 12.802666 2.263213 -Pt 12.473363 10.402166 2.263213 -Pt 11.087434 12.802666 2.263213 -Pt 15.245222 10.402166 2.263213 -Pt 13.859293 12.802666 2.263213 -Pt 18.017080 10.402166 2.263213 -Pt 16.631151 12.802666 2.263213 -Pt 20.788939 10.402166 2.263213 -Pt 19.403010 12.802666 2.263213 -Pt 23.560798 10.402166 2.263213 -Pt 22.174868 12.802666 2.263213 -Pt 26.332656 10.402166 2.263213 -Pt 24.946727 12.802666 2.263213 -Pt 29.104515 10.402166 2.263213 -Pt 27.718585 12.802666 2.263213 -Pt 31.876373 10.402166 2.263213 -Pt 30.490444 12.802666 2.263213 -Pt 1.385929 15.203165 2.263213 -Pt 0.000000 17.603665 2.263213 -Pt 4.157788 15.203165 2.263213 -Pt 2.771859 17.603665 2.263213 -Pt 6.929646 15.203165 2.263213 -Pt 5.543717 17.603665 2.263213 -Pt 9.701505 15.203165 2.263213 -Pt 8.315576 17.603665 2.263213 -Pt 12.473363 15.203165 2.263213 -Pt 11.087434 17.603665 2.263213 -Pt 15.245222 15.203165 2.263213 -Pt 13.859293 17.603665 2.263213 -Pt 18.017080 15.203165 2.263213 -Pt 16.631151 17.603665 2.263213 -Pt 20.788939 15.203165 2.263213 -Pt 19.403010 17.603665 2.263213 -Pt 23.560798 15.203165 2.263213 -Pt 22.174868 17.603665 2.263213 -Pt 26.332656 15.203165 2.263213 -Pt 24.946727 17.603665 2.263213 -Pt 29.104515 15.203165 2.263213 -Pt 27.718585 17.603665 2.263213 -Pt 31.876373 15.203165 2.263213 -Pt 30.490444 17.603665 2.263213 -Pt 1.385929 20.004165 2.263213 -Pt 0.000000 22.404665 2.263213 -Pt 4.157788 20.004165 2.263213 -Pt 2.771859 22.404665 2.263213 -Pt 6.929646 20.004165 2.263213 -Pt 5.543717 22.404665 2.263213 -Pt 9.701505 20.004165 2.263213 -Pt 8.315576 22.404665 2.263213 -Pt 12.473363 20.004165 2.263213 -Pt 11.087434 22.404665 2.263213 -Pt 15.245222 20.004165 2.263213 -Pt 13.859293 22.404665 2.263213 -Pt 18.017080 20.004165 2.263213 -Pt 16.631151 22.404665 2.263213 -Pt 20.788939 20.004165 2.263213 -Pt 19.403010 22.404665 2.263213 -Pt 23.560798 20.004165 2.263213 -Pt 22.174868 22.404665 2.263213 -Pt 26.332656 20.004165 2.263213 -Pt 24.946727 22.404665 2.263213 -Pt 29.104515 20.004165 2.263213 -Pt 27.718585 22.404665 2.263213 -Pt 31.876373 20.004165 2.263213 -Pt 30.490444 22.404665 2.263213 -Pt 1.385929 24.805165 2.263213 -Pt 0.000000 27.205664 2.263213 -Pt 4.157788 24.805165 2.263213 -Pt 2.771859 27.205664 2.263213 -Pt 6.929646 24.805165 2.263213 -Pt 5.543717 27.205664 2.263213 -Pt 9.701505 24.805165 2.263213 -Pt 8.315576 27.205664 2.263213 -Pt 12.473363 24.805165 2.263213 -Pt 11.087434 27.205664 2.263213 -Pt 15.245222 24.805165 2.263213 -Pt 13.859293 27.205664 2.263213 -Pt 18.017080 24.805165 2.263213 -Pt 16.631151 27.205664 2.263213 -Pt 20.788939 24.805165 2.263213 -Pt 19.403010 27.205664 2.263213 -Pt 23.560798 24.805165 2.263213 -Pt 22.174868 27.205664 2.263213 -Pt 26.332656 24.805165 2.263213 -Pt 24.946727 27.205664 2.263213 -Pt 29.104515 24.805165 2.263213 -Pt 27.718585 27.205664 2.263213 -Pt 31.876373 24.805165 2.263213 -Pt 30.490444 27.205664 2.263213 -Pt 0.000000 1.600333 4.526426 -Pt 1.385929 -0.800167 4.526426 -Pt 2.771859 1.600333 4.526426 -Pt 4.157788 -0.800167 4.526426 -Pt 5.543717 1.600333 4.526426 -Pt 6.929646 -0.800167 4.526426 -Pt 8.315576 1.600333 4.526426 -Pt 9.701505 -0.800167 4.526426 -Pt 11.087434 1.600333 4.526426 -Pt 12.473363 -0.800167 4.526426 -Pt 13.859293 1.600333 4.526426 -Pt 15.245222 -0.800167 4.526426 -Pt 16.631151 1.600333 4.526426 -Pt 18.017080 -0.800167 4.526426 -Pt 19.403010 1.600333 4.526426 -Pt 20.788939 -0.800167 4.526426 -Pt 22.174868 1.600333 4.526426 -Pt 23.560798 -0.800167 4.526426 -Pt 24.946727 1.600333 4.526426 -Pt 26.332656 -0.800167 4.526426 -Pt 27.718585 1.600333 4.526426 -Pt 29.104515 -0.800167 4.526426 -Pt 30.490444 1.600333 4.526426 -Pt 31.876373 -0.800167 4.526426 -Pt 0.000000 6.401333 4.526426 -Pt 1.385929 4.000833 4.526426 -Pt 2.771859 6.401333 4.526426 -Pt 4.157788 4.000833 4.526426 -Pt 5.543717 6.401333 4.526426 -Pt 6.929646 4.000833 4.526426 -Pt 8.315576 6.401333 4.526426 -Pt 9.701505 4.000833 4.526426 -Pt 11.087434 6.401333 4.526426 -Pt 12.473363 4.000833 4.526426 -Pt 13.859293 6.401333 4.526426 -Pt 15.245222 4.000833 4.526426 -Pt 16.631151 6.401333 4.526426 -Pt 18.017080 4.000833 4.526426 -Pt 19.403010 6.401333 4.526426 -Pt 20.788939 4.000833 4.526426 -Pt 22.174868 6.401333 4.526426 -Pt 23.560798 4.000833 4.526426 -Pt 24.946727 6.401333 4.526426 -Pt 26.332656 4.000833 4.526426 -Pt 27.718585 6.401333 4.526426 -Pt 29.104515 4.000833 4.526426 -Pt 30.490444 6.401333 4.526426 -Pt 31.876373 4.000833 4.526426 -Pt 0.000000 11.202332 4.526426 -Pt 1.385929 8.801833 4.526426 -Pt 2.771859 11.202332 4.526426 -Pt 4.157788 8.801833 4.526426 -Pt 5.543717 11.202332 4.526426 -Pt 6.929646 8.801833 4.526426 -Pt 8.315576 11.202332 4.526426 -Pt 9.701505 8.801833 4.526426 -Pt 11.087434 11.202332 4.526426 -Pt 12.473363 8.801833 4.526426 -Pt 13.859293 11.202332 4.526426 -Pt 15.245222 8.801833 4.526426 -Pt 16.631151 11.202332 4.526426 -Pt 18.017080 8.801833 4.526426 -Pt 19.403010 11.202332 4.526426 -Pt 20.788939 8.801833 4.526426 -Pt 22.174868 11.202332 4.526426 -Pt 23.560798 8.801833 4.526426 -Pt 24.946727 11.202332 4.526426 -Pt 26.332656 8.801833 4.526426 -Pt 27.718585 11.202332 4.526426 -Pt 29.104515 8.801833 4.526426 -Pt 30.490444 11.202332 4.526426 -Pt 31.876373 8.801833 4.526426 -Pt 0.000000 16.003332 4.526426 -Pt 1.385929 13.602832 4.526426 -Pt 2.771859 16.003332 4.526426 -Pt 4.157788 13.602832 4.526426 -Pt 5.543717 16.003332 4.526426 -Pt 6.929646 13.602832 4.526426 -Pt 8.315576 16.003332 4.526426 -Pt 9.701505 13.602832 4.526426 -Pt 11.087434 16.003332 4.526426 -Pt 12.473363 13.602832 4.526426 -Pt 13.859293 16.003332 4.526426 -Pt 15.245222 13.602832 4.526426 -Pt 16.631151 16.003332 4.526426 -Pt 18.017080 13.602832 4.526426 -Pt 19.403010 16.003332 4.526426 -Pt 20.788939 13.602832 4.526426 -Pt 22.174868 16.003332 4.526426 -Pt 23.560798 13.602832 4.526426 -Pt 24.946727 16.003332 4.526426 -Pt 26.332656 13.602832 4.526426 -Pt 27.718585 16.003332 4.526426 -Pt 29.104515 13.602832 4.526426 -Pt 30.490444 16.003332 4.526426 -Pt 31.876373 13.602832 4.526426 -Pt 0.000000 20.804332 4.526426 -Pt 1.385929 18.403832 4.526426 -Pt 2.771859 20.804332 4.526426 -Pt 4.157788 18.403832 4.526426 -Pt 5.543717 20.804332 4.526426 -Pt 6.929646 18.403832 4.526426 -Pt 8.315576 20.804332 4.526426 -Pt 9.701505 18.403832 4.526426 -Pt 11.087434 20.804332 4.526426 -Pt 12.473363 18.403832 4.526426 -Pt 13.859293 20.804332 4.526426 -Pt 15.245222 18.403832 4.526426 -Pt 16.631151 20.804332 4.526426 -Pt 18.017080 18.403832 4.526426 -Pt 19.403010 20.804332 4.526426 -Pt 20.788939 18.403832 4.526426 -Pt 22.174868 20.804332 4.526426 -Pt 23.560798 18.403832 4.526426 -Pt 24.946727 20.804332 4.526426 -Pt 26.332656 18.403832 4.526426 -Pt 27.718585 20.804332 4.526426 -Pt 29.104515 18.403832 4.526426 -Pt 30.490444 20.804332 4.526426 -Pt 31.876373 18.403832 4.526426 -Pt 0.000000 25.605331 4.526426 -Pt 1.385929 23.204831 4.526426 -Pt 2.771859 25.605331 4.526426 -Pt 4.157788 23.204831 4.526426 -Pt 5.543717 25.605331 4.526426 -Pt 6.929646 23.204831 4.526426 -Pt 8.315576 25.605331 4.526426 -Pt 9.701505 23.204831 4.526426 -Pt 11.087434 25.605331 4.526426 -Pt 12.473363 23.204831 4.526426 -Pt 13.859293 25.605331 4.526426 -Pt 15.245222 23.204831 4.526426 -Pt 16.631151 25.605331 4.526426 -Pt 18.017080 23.204831 4.526426 -Pt 19.403010 25.605331 4.526426 -Pt 20.788939 23.204831 4.526426 -Pt 22.174868 25.605331 4.526426 -Pt 23.560798 23.204831 4.526426 -Pt 24.946727 25.605331 4.526426 -Pt 26.332656 23.204831 4.526426 -Pt 27.718585 25.605331 4.526426 -Pt 29.104515 23.204831 4.526426 -Pt 30.490444 25.605331 4.526426 -Pt 31.876373 23.204831 4.526426 -Pt 0.000000 0.000000 6.789640 -Pt 1.385929 2.400500 6.789640 -Pt 2.771859 0.000000 6.789640 -Pt 4.157788 2.400500 6.789640 -Pt 5.543717 0.000000 6.789640 -Pt 6.929646 2.400500 6.789640 -Pt 8.315576 0.000000 6.789640 -Pt 9.701505 2.400500 6.789640 -Pt 11.087434 0.000000 6.789640 -Pt 12.473363 2.400500 6.789640 -Pt 13.859293 0.000000 6.789640 -Pt 15.245222 2.400500 6.789640 -Pt 16.631151 0.000000 6.789640 -Pt 18.017080 2.400500 6.789640 -Pt 19.403010 0.000000 6.789640 -Pt 20.788939 2.400500 6.789640 -Pt 22.174868 0.000000 6.789640 -Pt 23.560798 2.400500 6.789640 -Pt 24.946727 0.000000 6.789640 -Pt 26.332656 2.400500 6.789640 -Pt 27.718585 0.000000 6.789640 -Pt 29.104515 2.400500 6.789640 -Pt 30.490444 0.000000 6.789640 -Pt 31.876373 2.400500 6.789640 -Pt 0.000000 4.801000 6.789640 -Pt 1.385929 7.201499 6.789640 -Pt 2.771859 4.801000 6.789640 -Pt 4.157788 7.201499 6.789640 -Pt 5.543717 4.801000 6.789640 -Pt 6.929646 7.201499 6.789640 -Pt 8.315576 4.801000 6.789640 -Pt 9.701505 7.201499 6.789640 -Pt 11.087434 4.801000 6.789640 -Pt 12.473363 7.201499 6.789640 -Pt 13.859293 4.801000 6.789640 -Pt 15.245222 7.201499 6.789640 -Pt 16.631151 4.801000 6.789640 -Pt 18.017080 7.201499 6.789640 -Pt 19.403010 4.801000 6.789640 -Pt 20.788939 7.201499 6.789640 -Pt 22.174868 4.801000 6.789640 -Pt 23.560798 7.201499 6.789640 -Pt 24.946727 4.801000 6.789640 -Pt 26.332656 7.201499 6.789640 -Pt 27.718585 4.801000 6.789640 -Pt 29.104515 7.201499 6.789640 -Pt 30.490444 4.801000 6.789640 -Pt 31.876373 7.201499 6.789640 -Pt 0.000000 9.601999 6.789640 -Pt 1.385929 12.002499 6.789640 -Pt 2.771859 9.601999 6.789640 -Pt 4.157788 12.002499 6.789640 -Pt 5.543717 9.601999 6.789640 -Pt 6.929646 12.002499 6.789640 -Pt 8.315576 9.601999 6.789640 -Pt 9.701505 12.002499 6.789640 -Pt 11.087434 9.601999 6.789640 -Pt 12.473363 12.002499 6.789640 -Pt 13.859293 9.601999 6.789640 -Pt 15.245222 12.002499 6.789640 -Pt 16.631151 9.601999 6.789640 -Pt 18.017080 12.002499 6.789640 -Pt 19.403010 9.601999 6.789640 -Pt 20.788939 12.002499 6.789640 -Pt 22.174868 9.601999 6.789640 -Pt 23.560798 12.002499 6.789640 -Pt 24.946727 9.601999 6.789640 -Pt 26.332656 12.002499 6.789640 -Pt 27.718585 9.601999 6.789640 -Pt 29.104515 12.002499 6.789640 -Pt 30.490444 9.601999 6.789640 -Pt 31.876373 12.002499 6.789640 -Pt 0.000000 14.402999 6.789640 -Pt 1.385929 16.803499 6.789640 -Pt 2.771859 14.402999 6.789640 -Pt 4.157788 16.803499 6.789640 -Pt 5.543717 14.402999 6.789640 -Pt 6.929646 16.803499 6.789640 -Pt 8.315576 14.402999 6.789640 -Pt 9.701505 16.803499 6.789640 -Pt 11.087434 14.402999 6.789640 -Pt 12.473363 16.803499 6.789640 -Pt 13.859293 14.402999 6.789640 -Pt 15.245222 16.803499 6.789640 -Pt 16.631151 14.402999 6.789640 -Pt 18.017080 16.803499 6.789640 -Pt 19.403010 14.402999 6.789640 -Pt 20.788939 16.803499 6.789640 -Pt 22.174868 14.402999 6.789640 -Pt 23.560798 16.803499 6.789640 -Pt 24.946727 14.402999 6.789640 -Pt 26.332656 16.803499 6.789640 -Pt 27.718585 14.402999 6.789640 -Pt 29.104515 16.803499 6.789640 -Pt 30.490444 14.402999 6.789640 -Pt 31.876373 16.803499 6.789640 -Pt 0.000000 19.203998 6.789640 -Pt 1.385929 21.604498 6.789640 -Pt 2.771859 19.203998 6.789640 -Pt 4.157788 21.604498 6.789640 -Pt 5.543717 19.203998 6.789640 -Pt 6.929646 21.604498 6.789640 -Pt 8.315576 19.203998 6.789640 -Pt 9.701505 21.604498 6.789640 -Pt 11.087434 19.203998 6.789640 -Pt 12.473363 21.604498 6.789640 -Pt 13.859293 19.203998 6.789640 -Pt 15.245222 21.604498 6.789640 -Pt 16.631151 19.203998 6.789640 -Pt 18.017080 21.604498 6.789640 -Pt 19.403010 19.203998 6.789640 -Pt 20.788939 21.604498 6.789640 -Pt 22.174868 19.203998 6.789640 -Pt 23.560798 21.604498 6.789640 -Pt 24.946727 19.203998 6.789640 -Pt 26.332656 21.604498 6.789640 -Pt 27.718585 19.203998 6.789640 -Pt 29.104515 21.604498 6.789640 -Pt 30.490444 19.203998 6.789640 -Pt 31.876373 21.604498 6.789640 -Pt 0.000000 24.004998 6.789640 -Pt 1.385929 26.405498 6.789640 -Pt 2.771859 24.004998 6.789640 -Pt 4.157788 26.405498 6.789640 -Pt 5.543717 24.004998 6.789640 -Pt 6.929646 26.405498 6.789640 -Pt 8.315576 24.004998 6.789640 -Pt 9.701505 26.405498 6.789640 -Pt 11.087434 24.004998 6.789640 -Pt 12.473363 26.405498 6.789640 -Pt 13.859293 24.004998 6.789640 -Pt 15.245222 26.405498 6.789640 -Pt 16.631151 24.004998 6.789640 -Pt 18.017080 26.405498 6.789640 -Pt 19.403010 24.004998 6.789640 -Pt 20.788939 26.405498 6.789640 -Pt 22.174868 24.004998 6.789640 -Pt 23.560798 26.405498 6.789640 -Pt 24.946727 24.004998 6.789640 -Pt 26.332656 26.405498 6.789640 -Pt 27.718585 24.004998 6.789640 -Pt 29.104515 26.405498 6.789640 -Pt 30.490444 24.004998 6.789640 -Pt 31.876373 26.405498 6.789640 -O 19.957378864 9.601999393 9.500000000 -H 20.744964864 9.070766393 9.500000000 -H 19.194000864 9.036531393 9.500000000 -O 16.631149054 9.601999393 9.500000000 -H 17.418735054 9.070766393 9.500000000 -H 15.867771054 9.036531393 9.500000000 -O 13.304919243 9.601999393 9.500000000 -H 14.092505243 9.070766393 9.500000000 -H 12.541541243 9.036531393 9.500000000 -O 18.017078348 12.002499242 9.500000000 -H 18.804664348 11.471266242 9.500000000 -H 17.253700348 11.437031242 9.500000000 -O 14.690848537 12.002499242 9.500000000 -H 13.927470537 11.437031242 9.500000000 -O 11.364618727 12.002499242 9.500000000 -H 12.152204727 11.471266242 9.500000000 -H 10.601240727 11.437031242 9.500000000 -O 19.957378864 14.402999090 9.500000000 -H 20.744964864 13.871766090 9.500000000 -H 19.194000864 13.837531090 9.500000000 -O 16.631149054 14.402999090 9.500000000 -H 17.418735054 13.871766090 9.500000000 -H 15.867771054 13.837531090 9.500000000 -O 13.304919243 14.402999090 9.500000000 -H 14.092505243 13.871766090 9.500000000 -H 12.541541243 13.837531090 9.500000000 -O 18.017078348 16.803498938 9.500000000 -H 18.804664348 16.272265938 9.500000000 -O 14.690848537 16.803498938 9.500000000 -H 15.478434537 16.272265938 9.500000000 -H 13.927470537 16.238030938 9.500000000 -O 11.364618727 16.803498938 9.500000000 -H 12.152204727 16.272265938 9.500000000 -H 10.601240727 16.238030938 9.500000000 -O 10.364618727 19.803498938 9.500000000 -H 11.152204727 19.272265938 9.500000000 -O 10.364618727 19.803498938 14.500000000 -H 11.152204727 19.272265938 14.500000000 + Pt 0.000000 0.000000 0.000000 + Pt 1.385929 2.400500 0.000000 + Pt 2.771859 0.000000 0.000000 + Pt 4.157788 2.400500 0.000000 + Pt 5.543717 0.000000 0.000000 + Pt 6.929646 2.400500 0.000000 + Pt 8.315576 0.000000 0.000000 + Pt 9.701505 2.400500 0.000000 + Pt 11.087434 0.000000 0.000000 + Pt 12.473363 2.400500 0.000000 + Pt 13.859293 0.000000 0.000000 + Pt 15.245222 2.400500 0.000000 + Pt 16.631151 0.000000 0.000000 + Pt 18.017080 2.400500 0.000000 + Pt 19.403010 0.000000 0.000000 + Pt 20.788939 2.400500 0.000000 + Pt 22.174868 0.000000 0.000000 + Pt 23.560798 2.400500 0.000000 + Pt 24.946727 0.000000 0.000000 + Pt 26.332656 2.400500 0.000000 + Pt 27.718585 0.000000 0.000000 + Pt 29.104515 2.400500 0.000000 + Pt 30.490444 0.000000 0.000000 + Pt 31.876373 2.400500 0.000000 + Pt 0.000000 4.801000 0.000000 + Pt 1.385929 7.201499 0.000000 + Pt 2.771859 4.801000 0.000000 + Pt 4.157788 7.201499 0.000000 + Pt 5.543717 4.801000 0.000000 + Pt 6.929646 7.201499 0.000000 + Pt 8.315576 4.801000 0.000000 + Pt 9.701505 7.201499 0.000000 + Pt 11.087434 4.801000 0.000000 + Pt 12.473363 7.201499 0.000000 + Pt 13.859293 4.801000 0.000000 + Pt 15.245222 7.201499 0.000000 + Pt 16.631151 4.801000 0.000000 + Pt 18.017080 7.201499 0.000000 + Pt 19.403010 4.801000 0.000000 + Pt 20.788939 7.201499 0.000000 + Pt 22.174868 4.801000 0.000000 + Pt 23.560798 7.201499 0.000000 + Pt 24.946727 4.801000 0.000000 + Pt 26.332656 7.201499 0.000000 + Pt 27.718585 4.801000 0.000000 + Pt 29.104515 7.201499 0.000000 + Pt 30.490444 4.801000 0.000000 + Pt 31.876373 7.201499 0.000000 + Pt 0.000000 9.601999 0.000000 + Pt 1.385929 12.002499 0.000000 + Pt 2.771859 9.601999 0.000000 + Pt 4.157788 12.002499 0.000000 + Pt 5.543717 9.601999 0.000000 + Pt 6.929646 12.002499 0.000000 + Pt 8.315576 9.601999 0.000000 + Pt 9.701505 12.002499 0.000000 + Pt 11.087434 9.601999 0.000000 + Pt 12.473363 12.002499 0.000000 + Pt 13.859293 9.601999 0.000000 + Pt 15.245222 12.002499 0.000000 + Pt 16.631151 9.601999 0.000000 + Pt 18.017080 12.002499 0.000000 + Pt 19.403010 9.601999 0.000000 + Pt 20.788939 12.002499 0.000000 + Pt 22.174868 9.601999 0.000000 + Pt 23.560798 12.002499 0.000000 + Pt 24.946727 9.601999 0.000000 + Pt 26.332656 12.002499 0.000000 + Pt 27.718585 9.601999 0.000000 + Pt 29.104515 12.002499 0.000000 + Pt 30.490444 9.601999 0.000000 + Pt 31.876373 12.002499 0.000000 + Pt 0.000000 14.402999 0.000000 + Pt 1.385929 16.803499 0.000000 + Pt 2.771859 14.402999 0.000000 + Pt 4.157788 16.803499 0.000000 + Pt 5.543717 14.402999 0.000000 + Pt 6.929646 16.803499 0.000000 + Pt 8.315576 14.402999 0.000000 + Pt 9.701505 16.803499 0.000000 + Pt 11.087434 14.402999 0.000000 + Pt 12.473363 16.803499 0.000000 + Pt 13.859293 14.402999 0.000000 + Pt 15.245222 16.803499 0.000000 + Pt 16.631151 14.402999 0.000000 + Pt 18.017080 16.803499 0.000000 + Pt 19.403010 14.402999 0.000000 + Pt 20.788939 16.803499 0.000000 + Pt 22.174868 14.402999 0.000000 + Pt 23.560798 16.803499 0.000000 + Pt 24.946727 14.402999 0.000000 + Pt 26.332656 16.803499 0.000000 + Pt 27.718585 14.402999 0.000000 + Pt 29.104515 16.803499 0.000000 + Pt 30.490444 14.402999 0.000000 + Pt 31.876373 16.803499 0.000000 + Pt 0.000000 19.203998 0.000000 + Pt 1.385929 21.604498 0.000000 + Pt 2.771859 19.203998 0.000000 + Pt 4.157788 21.604498 0.000000 + Pt 5.543717 19.203998 0.000000 + Pt 6.929646 21.604498 0.000000 + Pt 8.315576 19.203998 0.000000 + Pt 9.701505 21.604498 0.000000 + Pt 11.087434 19.203998 0.000000 + Pt 12.473363 21.604498 0.000000 + Pt 13.859293 19.203998 0.000000 + Pt 15.245222 21.604498 0.000000 + Pt 16.631151 19.203998 0.000000 + Pt 18.017080 21.604498 0.000000 + Pt 19.403010 19.203998 0.000000 + Pt 20.788939 21.604498 0.000000 + Pt 22.174868 19.203998 0.000000 + Pt 23.560798 21.604498 0.000000 + Pt 24.946727 19.203998 0.000000 + Pt 26.332656 21.604498 0.000000 + Pt 27.718585 19.203998 0.000000 + Pt 29.104515 21.604498 0.000000 + Pt 30.490444 19.203998 0.000000 + Pt 31.876373 21.604498 0.000000 + Pt 0.000000 24.004998 0.000000 + Pt 1.385929 26.405498 0.000000 + Pt 2.771859 24.004998 0.000000 + Pt 4.157788 26.405498 0.000000 + Pt 5.543717 24.004998 0.000000 + Pt 6.929646 26.405498 0.000000 + Pt 8.315576 24.004998 0.000000 + Pt 9.701505 26.405498 0.000000 + Pt 11.087434 24.004998 0.000000 + Pt 12.473363 26.405498 0.000000 + Pt 13.859293 24.004998 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30.490444 1.600333 4.526426 + Pt 31.876373 -0.800167 4.526426 + Pt 0.000000 6.401333 4.526426 + Pt 1.385929 4.000833 4.526426 + Pt 2.771859 6.401333 4.526426 + Pt 4.157788 4.000833 4.526426 + Pt 5.543717 6.401333 4.526426 + Pt 6.929646 4.000833 4.526426 + Pt 8.315576 6.401333 4.526426 + Pt 9.701505 4.000833 4.526426 + Pt 11.087434 6.401333 4.526426 + Pt 12.473363 4.000833 4.526426 + Pt 13.859293 6.401333 4.526426 + Pt 15.245222 4.000833 4.526426 + Pt 16.631151 6.401333 4.526426 + Pt 18.017080 4.000833 4.526426 + Pt 19.403010 6.401333 4.526426 + Pt 20.788939 4.000833 4.526426 + Pt 22.174868 6.401333 4.526426 + Pt 23.560798 4.000833 4.526426 + Pt 24.946727 6.401333 4.526426 + Pt 26.332656 4.000833 4.526426 + Pt 27.718585 6.401333 4.526426 + Pt 29.104515 4.000833 4.526426 + Pt 30.490444 6.401333 4.526426 + Pt 31.876373 4.000833 4.526426 + Pt 0.000000 11.202332 4.526426 + Pt 1.385929 8.801833 4.526426 + Pt 2.771859 11.202332 4.526426 + Pt 4.157788 8.801833 4.526426 + Pt 5.543717 11.202332 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22.174868 20.804332 4.526426 + Pt 23.560798 18.403832 4.526426 + Pt 24.946727 20.804332 4.526426 + Pt 26.332656 18.403832 4.526426 + Pt 27.718585 20.804332 4.526426 + Pt 29.104515 18.403832 4.526426 + Pt 30.490444 20.804332 4.526426 + Pt 31.876373 18.403832 4.526426 + Pt 0.000000 25.605331 4.526426 + Pt 1.385929 23.204831 4.526426 + Pt 2.771859 25.605331 4.526426 + Pt 4.157788 23.204831 4.526426 + Pt 5.543717 25.605331 4.526426 + Pt 6.929646 23.204831 4.526426 + Pt 8.315576 25.605331 4.526426 + Pt 9.701505 23.204831 4.526426 + Pt 11.087434 25.605331 4.526426 + Pt 12.473363 23.204831 4.526426 + Pt 13.859293 25.605331 4.526426 + Pt 15.245222 23.204831 4.526426 + Pt 16.631151 25.605331 4.526426 + Pt 18.017080 23.204831 4.526426 + Pt 19.403010 25.605331 4.526426 + Pt 20.788939 23.204831 4.526426 + Pt 22.174868 25.605331 4.526426 + Pt 23.560798 23.204831 4.526426 + Pt 24.946727 25.605331 4.526426 + Pt 26.332656 23.204831 4.526426 + Pt 27.718585 25.605331 4.526426 + Pt 29.104515 23.204831 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22.174868 14.402999 6.789640 + Pt 23.560798 16.803499 6.789640 + Pt 24.946727 14.402999 6.789640 + Pt 26.332656 16.803499 6.789640 + Pt 27.718585 14.402999 6.789640 + Pt 29.104515 16.803499 6.789640 + Pt 30.490444 14.402999 6.789640 + Pt 31.876373 16.803499 6.789640 + Pt 0.000000 19.203998 6.789640 + Pt 1.385929 21.604498 6.789640 + Pt 2.771859 19.203998 6.789640 + Pt 4.157788 21.604498 6.789640 + Pt 5.543717 19.203998 6.789640 + Pt 6.929646 21.604498 6.789640 + Pt 8.315576 19.203998 6.789640 + Pt 9.701505 21.604498 6.789640 + Pt 11.087434 19.203998 6.789640 + Pt 12.473363 21.604498 6.789640 + Pt 13.859293 19.203998 6.789640 + Pt 15.245222 21.604498 6.789640 + Pt 16.631151 19.203998 6.789640 + Pt 18.017080 21.604498 6.789640 + Pt 19.403010 19.203998 6.789640 + Pt 20.788939 21.604498 6.789640 + Pt 22.174868 19.203998 6.789640 + Pt 23.560798 21.604498 6.789640 + Pt 24.946727 19.203998 6.789640 + Pt 26.332656 21.604498 6.789640 + Pt 27.718585 19.203998 6.789640 + Pt 29.104515 21.604498 6.789640 + Pt 30.490444 19.203998 6.789640 + Pt 31.876373 21.604498 6.789640 + Pt 0.000000 24.004998 6.789640 + Pt 1.385929 26.405498 6.789640 + Pt 2.771859 24.004998 6.789640 + Pt 4.157788 26.405498 6.789640 + Pt 5.543717 24.004998 6.789640 + Pt 6.929646 26.405498 6.789640 + Pt 8.315576 24.004998 6.789640 + Pt 9.701505 26.405498 6.789640 + Pt 11.087434 24.004998 6.789640 + Pt 12.473363 26.405498 6.789640 + Pt 13.859293 24.004998 6.789640 + Pt 15.245222 26.405498 6.789640 + Pt 16.631151 24.004998 6.789640 + Pt 18.017080 26.405498 6.789640 + Pt 19.403010 24.004998 6.789640 + Pt 20.788939 26.405498 6.789640 + Pt 22.174868 24.004998 6.789640 + Pt 23.560798 26.405498 6.789640 + Pt 24.946727 24.004998 6.789640 + Pt 26.332656 26.405498 6.789640 + Pt 27.718585 24.004998 6.789640 + Pt 29.104515 26.405498 6.789640 + Pt 30.490444 24.004998 6.789640 + Pt 31.876373 26.405498 6.789640 + O 19.957378864 9.601999393 9.500000000 + H 20.744964864 9.070766393 9.500000000 + H 19.194000864 9.036531393 9.500000000 + O 16.631149054 9.601999393 9.500000000 + H 17.418735054 9.070766393 9.500000000 + H 15.867771054 9.036531393 9.500000000 + O 13.304919243 9.601999393 9.500000000 + H 14.092505243 9.070766393 9.500000000 + H 12.541541243 9.036531393 9.500000000 + O 18.017078348 12.002499242 9.500000000 + H 18.804664348 11.471266242 9.500000000 + H 17.253700348 11.437031242 9.500000000 + O 14.690848537 12.002499242 9.500000000 + H 13.927470537 11.437031242 9.500000000 + O 11.364618727 12.002499242 9.500000000 + H 12.152204727 11.471266242 9.500000000 + H 10.601240727 11.437031242 9.500000000 + O 19.957378864 14.402999090 9.500000000 + H 20.744964864 13.871766090 9.500000000 + H 19.194000864 13.837531090 9.500000000 + O 16.631149054 14.402999090 9.500000000 + H 17.418735054 13.871766090 9.500000000 + H 15.867771054 13.837531090 9.500000000 + O 13.304919243 14.402999090 9.500000000 + H 14.092505243 13.871766090 9.500000000 + H 12.541541243 13.837531090 9.500000000 + O 18.017078348 16.803498938 9.500000000 + H 18.804664348 16.272265938 9.500000000 + O 14.690848537 16.803498938 9.500000000 + H 15.478434537 16.272265938 9.500000000 + H 13.927470537 16.238030938 9.500000000 + O 11.364618727 16.803498938 9.500000000 + H 12.152204727 16.272265938 9.500000000 + H 10.601240727 16.238030938 9.500000000 + O 10.364618727 19.803498938 9.500000000 + H 11.152204727 19.272265938 9.500000000 + O 10.364618727 19.803498938 14.500000000 + H 11.152204727 19.272265938 14.500000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-6/siepmann_sprik_fcc.inp b/tests/Fist/regtest-6/siepmann_sprik_fcc.inp index 967e96b02b..aa81aedad3 100644 --- a/tests/Fist/regtest-6/siepmann_sprik_fcc.inp +++ b/tests/Fist/regtest-6/siepmann_sprik_fcc.inp @@ -7,480 +7,480 @@ &MD ENSEMBLE NVE STEPS 5 - TIMESTEP 0.1 TEMPERATURE 4000.0 + TIMESTEP 0.1 &END MD &END MOTION &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 1 2 3 + FORCE_EVAL_ORDER 1 2 3 MULTIPLE_SUBSYS T -&END +&END MULTIPLE_FORCE_EVALS &FORCE_EVAL METHOD MIXED &MIXED GROUP_PARTITION 1 1 - # MIXING_TYPE LINEAR_COMBINATION - MIXING_TYPE GENMIX - &GENERIC - # X: Energy force_eval 2 - # Y: Energy force_eval 3 - MIXING_FUNCTION X+Y - VARIABLES X Y - &END - &PRINT - &DIPOLE OFF - &END - &END - &END + # MIXING_TYPE LINEAR_COMBINATION + MIXING_TYPE GENMIX + &GENERIC + # X: Energy force_eval 2 + # Y: Energy force_eval 3 + MIXING_FUNCTION X+Y + VARIABLES X Y + &END GENERIC + &PRINT + &DIPOLE OFF + &END DIPOLE + &END PRINT + &END MIXED + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 33.2623 28.8060 25.0 - ALPHA_BETA_GAMMA 90.0 90.0 90.0 + ABC 33.2623 28.8060 25.0 + ALPHA_BETA_GAMMA 90.0 90.0 90.0 &END CELL &COORD -Pt 0.000000 0.000000 0.000000 -Pt 1.385929 2.400500 0.000000 -Pt 2.771859 0.000000 0.000000 -Pt 4.157788 2.400500 0.000000 -Pt 5.543717 0.000000 0.000000 -Pt 6.929646 2.400500 0.000000 -Pt 8.315576 0.000000 0.000000 -Pt 9.701505 2.400500 0.000000 -Pt 11.087434 0.000000 0.000000 -Pt 12.473363 2.400500 0.000000 -Pt 13.859293 0.000000 0.000000 -Pt 15.245222 2.400500 0.000000 -Pt 16.631151 0.000000 0.000000 -Pt 18.017080 2.400500 0.000000 -Pt 19.403010 0.000000 0.000000 -Pt 20.788939 2.400500 0.000000 -Pt 22.174868 0.000000 0.000000 -Pt 23.560798 2.400500 0.000000 -Pt 24.946727 0.000000 0.000000 -Pt 26.332656 2.400500 0.000000 -Pt 27.718585 0.000000 0.000000 -Pt 29.104515 2.400500 0.000000 -Pt 30.490444 0.000000 0.000000 -Pt 31.876373 2.400500 0.000000 -Pt 0.000000 4.801000 0.000000 -Pt 1.385929 7.201499 0.000000 -Pt 2.771859 4.801000 0.000000 -Pt 4.157788 7.201499 0.000000 -Pt 5.543717 4.801000 0.000000 -Pt 6.929646 7.201499 0.000000 -Pt 8.315576 4.801000 0.000000 -Pt 9.701505 7.201499 0.000000 -Pt 11.087434 4.801000 0.000000 -Pt 12.473363 7.201499 0.000000 -Pt 13.859293 4.801000 0.000000 -Pt 15.245222 7.201499 0.000000 -Pt 16.631151 4.801000 0.000000 -Pt 18.017080 7.201499 0.000000 -Pt 19.403010 4.801000 0.000000 -Pt 20.788939 7.201499 0.000000 -Pt 22.174868 4.801000 0.000000 -Pt 23.560798 7.201499 0.000000 -Pt 24.946727 4.801000 0.000000 -Pt 26.332656 7.201499 0.000000 -Pt 27.718585 4.801000 0.000000 -Pt 29.104515 7.201499 0.000000 -Pt 30.490444 4.801000 0.000000 -Pt 31.876373 7.201499 0.000000 -Pt 0.000000 9.601999 0.000000 -Pt 1.385929 12.002499 0.000000 -Pt 2.771859 9.601999 0.000000 -Pt 4.157788 12.002499 0.000000 -Pt 5.543717 9.601999 0.000000 -Pt 6.929646 12.002499 0.000000 -Pt 8.315576 9.601999 0.000000 -Pt 9.701505 12.002499 0.000000 -Pt 11.087434 9.601999 0.000000 -Pt 12.473363 12.002499 0.000000 -Pt 13.859293 9.601999 0.000000 -Pt 15.245222 12.002499 0.000000 -Pt 16.631151 9.601999 0.000000 -Pt 18.017080 12.002499 0.000000 -Pt 19.403010 9.601999 0.000000 -Pt 20.788939 12.002499 0.000000 -Pt 22.174868 9.601999 0.000000 -Pt 23.560798 12.002499 0.000000 -Pt 24.946727 9.601999 0.000000 -Pt 26.332656 12.002499 0.000000 -Pt 27.718585 9.601999 0.000000 -Pt 29.104515 12.002499 0.000000 -Pt 30.490444 9.601999 0.000000 -Pt 31.876373 12.002499 0.000000 -Pt 0.000000 14.402999 0.000000 -Pt 1.385929 16.803499 0.000000 -Pt 2.771859 14.402999 0.000000 -Pt 4.157788 16.803499 0.000000 -Pt 5.543717 14.402999 0.000000 -Pt 6.929646 16.803499 0.000000 -Pt 8.315576 14.402999 0.000000 -Pt 9.701505 16.803499 0.000000 -Pt 11.087434 14.402999 0.000000 -Pt 12.473363 16.803499 0.000000 -Pt 13.859293 14.402999 0.000000 -Pt 15.245222 16.803499 0.000000 -Pt 16.631151 14.402999 0.000000 -Pt 18.017080 16.803499 0.000000 -Pt 19.403010 14.402999 0.000000 -Pt 20.788939 16.803499 0.000000 -Pt 22.174868 14.402999 0.000000 -Pt 23.560798 16.803499 0.000000 -Pt 24.946727 14.402999 0.000000 -Pt 26.332656 16.803499 0.000000 -Pt 27.718585 14.402999 0.000000 -Pt 29.104515 16.803499 0.000000 -Pt 30.490444 14.402999 0.000000 -Pt 31.876373 16.803499 0.000000 -Pt 0.000000 19.203998 0.000000 -Pt 1.385929 21.604498 0.000000 -Pt 2.771859 19.203998 0.000000 -Pt 4.157788 21.604498 0.000000 -Pt 5.543717 19.203998 0.000000 -Pt 6.929646 21.604498 0.000000 -Pt 8.315576 19.203998 0.000000 -Pt 9.701505 21.604498 0.000000 -Pt 11.087434 19.203998 0.000000 -Pt 12.473363 21.604498 0.000000 -Pt 13.859293 19.203998 0.000000 -Pt 15.245222 21.604498 0.000000 -Pt 16.631151 19.203998 0.000000 -Pt 18.017080 21.604498 0.000000 -Pt 19.403010 19.203998 0.000000 -Pt 20.788939 21.604498 0.000000 -Pt 22.174868 19.203998 0.000000 -Pt 23.560798 21.604498 0.000000 -Pt 24.946727 19.203998 0.000000 -Pt 26.332656 21.604498 0.000000 -Pt 27.718585 19.203998 0.000000 -Pt 29.104515 21.604498 0.000000 -Pt 30.490444 19.203998 0.000000 -Pt 31.876373 21.604498 0.000000 -Pt 0.000000 24.004998 0.000000 -Pt 1.385929 26.405498 0.000000 -Pt 2.771859 24.004998 0.000000 -Pt 4.157788 26.405498 0.000000 -Pt 5.543717 24.004998 0.000000 -Pt 6.929646 26.405498 0.000000 -Pt 8.315576 24.004998 0.000000 -Pt 9.701505 26.405498 0.000000 -Pt 11.087434 24.004998 0.000000 -Pt 12.473363 26.405498 0.000000 -Pt 13.859293 24.004998 0.000000 -Pt 15.245222 26.405498 0.000000 -Pt 16.631151 24.004998 0.000000 -Pt 18.017080 26.405498 0.000000 -Pt 19.403010 24.004998 0.000000 -Pt 20.788939 26.405498 0.000000 -Pt 22.174868 24.004998 0.000000 -Pt 23.560798 26.405498 0.000000 -Pt 24.946727 24.004998 0.000000 -Pt 26.332656 26.405498 0.000000 -Pt 27.718585 24.004998 0.000000 -Pt 29.104515 26.405498 0.000000 -Pt 30.490444 24.004998 0.000000 -Pt 31.876373 26.405498 0.000000 -Pt 1.385929 0.800167 2.263213 -Pt 0.000000 3.200666 2.263213 -Pt 4.157788 0.800167 2.263213 -Pt 2.771859 3.200666 2.263213 -Pt 6.929646 0.800167 2.263213 -Pt 5.543717 3.200666 2.263213 -Pt 9.701505 0.800167 2.263213 -Pt 8.315576 3.200666 2.263213 -Pt 12.473363 0.800167 2.263213 -Pt 11.087434 3.200666 2.263213 -Pt 15.245222 0.800167 2.263213 -Pt 13.859293 3.200666 2.263213 -Pt 18.017080 0.800167 2.263213 -Pt 16.631151 3.200666 2.263213 -Pt 20.788939 0.800167 2.263213 -Pt 19.403010 3.200666 2.263213 -Pt 23.560798 0.800167 2.263213 -Pt 22.174868 3.200666 2.263213 -Pt 26.332656 0.800167 2.263213 -Pt 24.946727 3.200666 2.263213 -Pt 29.104515 0.800167 2.263213 -Pt 27.718585 3.200666 2.263213 -Pt 31.876373 0.800167 2.263213 -Pt 30.490444 3.200666 2.263213 -Pt 1.385929 5.601166 2.263213 -Pt 0.000000 8.001666 2.263213 -Pt 4.157788 5.601166 2.263213 -Pt 2.771859 8.001666 2.263213 -Pt 6.929646 5.601166 2.263213 -Pt 5.543717 8.001666 2.263213 -Pt 9.701505 5.601166 2.263213 -Pt 8.315576 8.001666 2.263213 -Pt 12.473363 5.601166 2.263213 -Pt 11.087434 8.001666 2.263213 -Pt 15.245222 5.601166 2.263213 -Pt 13.859293 8.001666 2.263213 -Pt 18.017080 5.601166 2.263213 -Pt 16.631151 8.001666 2.263213 -Pt 20.788939 5.601166 2.263213 -Pt 19.403010 8.001666 2.263213 -Pt 23.560798 5.601166 2.263213 -Pt 22.174868 8.001666 2.263213 -Pt 26.332656 5.601166 2.263213 -Pt 24.946727 8.001666 2.263213 -Pt 29.104515 5.601166 2.263213 -Pt 27.718585 8.001666 2.263213 -Pt 31.876373 5.601166 2.263213 -Pt 30.490444 8.001666 2.263213 -Pt 1.385929 10.402166 2.263213 -Pt 0.000000 12.802666 2.263213 -Pt 4.157788 10.402166 2.263213 -Pt 2.771859 12.802666 2.263213 -Pt 6.929646 10.402166 2.263213 -Pt 5.543717 12.802666 2.263213 -Pt 9.701505 10.402166 2.263213 -Pt 8.315576 12.802666 2.263213 -Pt 12.473363 10.402166 2.263213 -Pt 11.087434 12.802666 2.263213 -Pt 15.245222 10.402166 2.263213 -Pt 13.859293 12.802666 2.263213 -Pt 18.017080 10.402166 2.263213 -Pt 16.631151 12.802666 2.263213 -Pt 20.788939 10.402166 2.263213 -Pt 19.403010 12.802666 2.263213 -Pt 23.560798 10.402166 2.263213 -Pt 22.174868 12.802666 2.263213 -Pt 26.332656 10.402166 2.263213 -Pt 24.946727 12.802666 2.263213 -Pt 29.104515 10.402166 2.263213 -Pt 27.718585 12.802666 2.263213 -Pt 31.876373 10.402166 2.263213 -Pt 30.490444 12.802666 2.263213 -Pt 1.385929 15.203165 2.263213 -Pt 0.000000 17.603665 2.263213 -Pt 4.157788 15.203165 2.263213 -Pt 2.771859 17.603665 2.263213 -Pt 6.929646 15.203165 2.263213 -Pt 5.543717 17.603665 2.263213 -Pt 9.701505 15.203165 2.263213 -Pt 8.315576 17.603665 2.263213 -Pt 12.473363 15.203165 2.263213 -Pt 11.087434 17.603665 2.263213 -Pt 15.245222 15.203165 2.263213 -Pt 13.859293 17.603665 2.263213 -Pt 18.017080 15.203165 2.263213 -Pt 16.631151 17.603665 2.263213 -Pt 20.788939 15.203165 2.263213 -Pt 19.403010 17.603665 2.263213 -Pt 23.560798 15.203165 2.263213 -Pt 22.174868 17.603665 2.263213 -Pt 26.332656 15.203165 2.263213 -Pt 24.946727 17.603665 2.263213 -Pt 29.104515 15.203165 2.263213 -Pt 27.718585 17.603665 2.263213 -Pt 31.876373 15.203165 2.263213 -Pt 30.490444 17.603665 2.263213 -Pt 1.385929 20.004165 2.263213 -Pt 0.000000 22.404665 2.263213 -Pt 4.157788 20.004165 2.263213 -Pt 2.771859 22.404665 2.263213 -Pt 6.929646 20.004165 2.263213 -Pt 5.543717 22.404665 2.263213 -Pt 9.701505 20.004165 2.263213 -Pt 8.315576 22.404665 2.263213 -Pt 12.473363 20.004165 2.263213 -Pt 11.087434 22.404665 2.263213 -Pt 15.245222 20.004165 2.263213 -Pt 13.859293 22.404665 2.263213 -Pt 18.017080 20.004165 2.263213 -Pt 16.631151 22.404665 2.263213 -Pt 20.788939 20.004165 2.263213 -Pt 19.403010 22.404665 2.263213 -Pt 23.560798 20.004165 2.263213 -Pt 22.174868 22.404665 2.263213 -Pt 26.332656 20.004165 2.263213 -Pt 24.946727 22.404665 2.263213 -Pt 29.104515 20.004165 2.263213 -Pt 27.718585 22.404665 2.263213 -Pt 31.876373 20.004165 2.263213 -Pt 30.490444 22.404665 2.263213 -Pt 1.385929 24.805165 2.263213 -Pt 0.000000 27.205664 2.263213 -Pt 4.157788 24.805165 2.263213 -Pt 2.771859 27.205664 2.263213 -Pt 6.929646 24.805165 2.263213 -Pt 5.543717 27.205664 2.263213 -Pt 9.701505 24.805165 2.263213 -Pt 8.315576 27.205664 2.263213 -Pt 12.473363 24.805165 2.263213 -Pt 11.087434 27.205664 2.263213 -Pt 15.245222 24.805165 2.263213 -Pt 13.859293 27.205664 2.263213 -Pt 18.017080 24.805165 2.263213 -Pt 16.631151 27.205664 2.263213 -Pt 20.788939 24.805165 2.263213 -Pt 19.403010 27.205664 2.263213 -Pt 23.560798 24.805165 2.263213 -Pt 22.174868 27.205664 2.263213 -Pt 26.332656 24.805165 2.263213 -Pt 24.946727 27.205664 2.263213 -Pt 29.104515 24.805165 2.263213 -Pt 27.718585 27.205664 2.263213 -Pt 31.876373 24.805165 2.263213 -Pt 30.490444 27.205664 2.263213 -Pt 0.000000 1.600333 4.526426 -Pt 1.385929 -0.800167 4.526426 -Pt 2.771859 1.600333 4.526426 -Pt 4.157788 -0.800167 4.526426 -Pt 5.543717 1.600333 4.526426 -Pt 6.929646 -0.800167 4.526426 -Pt 8.315576 1.600333 4.526426 -Pt 9.701505 -0.800167 4.526426 -Pt 11.087434 1.600333 4.526426 -Pt 12.473363 -0.800167 4.526426 -Pt 13.859293 1.600333 4.526426 -Pt 15.245222 -0.800167 4.526426 -Pt 16.631151 1.600333 4.526426 -Pt 18.017080 -0.800167 4.526426 -Pt 19.403010 1.600333 4.526426 -Pt 20.788939 -0.800167 4.526426 -Pt 22.174868 1.600333 4.526426 -Pt 23.560798 -0.800167 4.526426 -Pt 24.946727 1.600333 4.526426 -Pt 26.332656 -0.800167 4.526426 -Pt 27.718585 1.600333 4.526426 -Pt 29.104515 -0.800167 4.526426 -Pt 30.490444 1.600333 4.526426 -Pt 31.876373 -0.800167 4.526426 -Pt 0.000000 6.401333 4.526426 -Pt 1.385929 4.000833 4.526426 -Pt 2.771859 6.401333 4.526426 -Pt 4.157788 4.000833 4.526426 -Pt 5.543717 6.401333 4.526426 -Pt 6.929646 4.000833 4.526426 -Pt 8.315576 6.401333 4.526426 -Pt 9.701505 4.000833 4.526426 -Pt 11.087434 6.401333 4.526426 -Pt 12.473363 4.000833 4.526426 -Pt 13.859293 6.401333 4.526426 -Pt 15.245222 4.000833 4.526426 -Pt 16.631151 6.401333 4.526426 -Pt 18.017080 4.000833 4.526426 -Pt 19.403010 6.401333 4.526426 -Pt 20.788939 4.000833 4.526426 -Pt 22.174868 6.401333 4.526426 -Pt 23.560798 4.000833 4.526426 -Pt 24.946727 6.401333 4.526426 -Pt 26.332656 4.000833 4.526426 -Pt 27.718585 6.401333 4.526426 -Pt 29.104515 4.000833 4.526426 -Pt 30.490444 6.401333 4.526426 -Pt 31.876373 4.000833 4.526426 -Pt 0.000000 11.202332 4.526426 -Pt 1.385929 8.801833 4.526426 -Pt 2.771859 11.202332 4.526426 -Pt 4.157788 8.801833 4.526426 -Pt 5.543717 11.202332 4.526426 -Pt 6.929646 8.801833 4.526426 -Pt 8.315576 11.202332 4.526426 -Pt 9.701505 8.801833 4.526426 -Pt 11.087434 11.202332 4.526426 -Pt 12.473363 8.801833 4.526426 -Pt 13.859293 11.202332 4.526426 -Pt 15.245222 8.801833 4.526426 -Pt 16.631151 11.202332 4.526426 -Pt 18.017080 8.801833 4.526426 -Pt 19.403010 11.202332 4.526426 -Pt 20.788939 8.801833 4.526426 -Pt 22.174868 11.202332 4.526426 -Pt 23.560798 8.801833 4.526426 -Pt 24.946727 11.202332 4.526426 -Pt 26.332656 8.801833 4.526426 -Pt 27.718585 11.202332 4.526426 -Pt 29.104515 8.801833 4.526426 -Pt 30.490444 11.202332 4.526426 -Pt 31.876373 8.801833 4.526426 -Pt 0.000000 16.003332 4.526426 -Pt 1.385929 13.602832 4.526426 -Pt 2.771859 16.003332 4.526426 -Pt 4.157788 13.602832 4.526426 -Pt 5.543717 16.003332 4.526426 -Pt 6.929646 13.602832 4.526426 -Pt 8.315576 16.003332 4.526426 -Pt 9.701505 13.602832 4.526426 -Pt 11.087434 16.003332 4.526426 -Pt 12.473363 13.602832 4.526426 -Pt 13.859293 16.003332 4.526426 -Pt 15.245222 13.602832 4.526426 -Pt 16.631151 16.003332 4.526426 -Pt 18.017080 13.602832 4.526426 -Pt 19.403010 16.003332 4.526426 -Pt 20.788939 13.602832 4.526426 -Pt 22.174868 16.003332 4.526426 -Pt 23.560798 13.602832 4.526426 -Pt 24.946727 16.003332 4.526426 -Pt 26.332656 13.602832 4.526426 -Pt 27.718585 16.003332 4.526426 -Pt 29.104515 13.602832 4.526426 -Pt 30.490444 16.003332 4.526426 -Pt 31.876373 13.602832 4.526426 -Pt 0.000000 20.804332 4.526426 -Pt 1.385929 18.403832 4.526426 -Pt 2.771859 20.804332 4.526426 -Pt 4.157788 18.403832 4.526426 -Pt 5.543717 20.804332 4.526426 -Pt 6.929646 18.403832 4.526426 -Pt 8.315576 20.804332 4.526426 -Pt 9.701505 18.403832 4.526426 -Pt 11.087434 20.804332 4.526426 -Pt 12.473363 18.403832 4.526426 -Pt 13.859293 20.804332 4.526426 -Pt 15.245222 18.403832 4.526426 -Pt 16.631151 20.804332 4.526426 -Pt 18.017080 18.403832 4.526426 -Pt 19.403010 20.804332 4.526426 -Pt 20.788939 18.403832 4.526426 -Pt 22.174868 20.804332 4.526426 -Pt 23.560798 18.403832 4.526426 -Pt 24.946727 20.804332 4.526426 -Pt 26.332656 18.403832 4.526426 -Pt 27.718585 20.804332 4.526426 -Pt 29.104515 18.403832 4.526426 -Pt 30.490444 20.804332 4.526426 -Pt 31.876373 18.403832 4.526426 -Pt 0.000000 25.605331 4.526426 -Pt 1.385929 23.204831 4.526426 -Pt 2.771859 25.605331 4.526426 -Pt 4.157788 23.204831 4.526426 -Pt 5.543717 25.605331 4.526426 -Pt 6.929646 23.204831 4.526426 -Pt 8.315576 25.605331 4.526426 -Pt 9.701505 23.204831 4.526426 -Pt 11.087434 25.605331 4.526426 -Pt 12.473363 23.204831 4.526426 -Pt 13.859293 25.605331 4.526426 -Pt 15.245222 23.204831 4.526426 -Pt 16.631151 25.605331 4.526426 -Pt 18.017080 23.204831 4.526426 -Pt 19.403010 25.605331 4.526426 -Pt 20.788939 23.204831 4.526426 -Pt 22.174868 25.605331 4.526426 -Pt 23.560798 23.204831 4.526426 -Pt 24.946727 25.605331 4.526426 -Pt 26.332656 23.204831 4.526426 -Pt 27.718585 25.605331 4.526426 -Pt 29.104515 23.204831 4.526426 -Pt 30.490444 25.605331 4.526426 -Pt 31.876373 23.204831 4.526426 -O 16.631000 14.403000 6.926426 -H 17.418586 13.871767 6.926426 -H 15.867622 13.837532 6.926426 + Pt 0.000000 0.000000 0.000000 + Pt 1.385929 2.400500 0.000000 + Pt 2.771859 0.000000 0.000000 + Pt 4.157788 2.400500 0.000000 + Pt 5.543717 0.000000 0.000000 + Pt 6.929646 2.400500 0.000000 + Pt 8.315576 0.000000 0.000000 + Pt 9.701505 2.400500 0.000000 + Pt 11.087434 0.000000 0.000000 + Pt 12.473363 2.400500 0.000000 + Pt 13.859293 0.000000 0.000000 + Pt 15.245222 2.400500 0.000000 + Pt 16.631151 0.000000 0.000000 + Pt 18.017080 2.400500 0.000000 + Pt 19.403010 0.000000 0.000000 + Pt 20.788939 2.400500 0.000000 + Pt 22.174868 0.000000 0.000000 + Pt 23.560798 2.400500 0.000000 + Pt 24.946727 0.000000 0.000000 + Pt 26.332656 2.400500 0.000000 + Pt 27.718585 0.000000 0.000000 + Pt 29.104515 2.400500 0.000000 + Pt 30.490444 0.000000 0.000000 + Pt 31.876373 2.400500 0.000000 + Pt 0.000000 4.801000 0.000000 + Pt 1.385929 7.201499 0.000000 + Pt 2.771859 4.801000 0.000000 + Pt 4.157788 7.201499 0.000000 + Pt 5.543717 4.801000 0.000000 + Pt 6.929646 7.201499 0.000000 + Pt 8.315576 4.801000 0.000000 + Pt 9.701505 7.201499 0.000000 + Pt 11.087434 4.801000 0.000000 + Pt 12.473363 7.201499 0.000000 + Pt 13.859293 4.801000 0.000000 + Pt 15.245222 7.201499 0.000000 + Pt 16.631151 4.801000 0.000000 + Pt 18.017080 7.201499 0.000000 + Pt 19.403010 4.801000 0.000000 + Pt 20.788939 7.201499 0.000000 + Pt 22.174868 4.801000 0.000000 + Pt 23.560798 7.201499 0.000000 + Pt 24.946727 4.801000 0.000000 + Pt 26.332656 7.201499 0.000000 + Pt 27.718585 4.801000 0.000000 + Pt 29.104515 7.201499 0.000000 + Pt 30.490444 4.801000 0.000000 + Pt 31.876373 7.201499 0.000000 + Pt 0.000000 9.601999 0.000000 + Pt 1.385929 12.002499 0.000000 + Pt 2.771859 9.601999 0.000000 + Pt 4.157788 12.002499 0.000000 + Pt 5.543717 9.601999 0.000000 + Pt 6.929646 12.002499 0.000000 + Pt 8.315576 9.601999 0.000000 + Pt 9.701505 12.002499 0.000000 + Pt 11.087434 9.601999 0.000000 + Pt 12.473363 12.002499 0.000000 + Pt 13.859293 9.601999 0.000000 + Pt 15.245222 12.002499 0.000000 + Pt 16.631151 9.601999 0.000000 + Pt 18.017080 12.002499 0.000000 + Pt 19.403010 9.601999 0.000000 + Pt 20.788939 12.002499 0.000000 + Pt 22.174868 9.601999 0.000000 + Pt 23.560798 12.002499 0.000000 + Pt 24.946727 9.601999 0.000000 + Pt 26.332656 12.002499 0.000000 + Pt 27.718585 9.601999 0.000000 + Pt 29.104515 12.002499 0.000000 + Pt 30.490444 9.601999 0.000000 + Pt 31.876373 12.002499 0.000000 + Pt 0.000000 14.402999 0.000000 + Pt 1.385929 16.803499 0.000000 + Pt 2.771859 14.402999 0.000000 + Pt 4.157788 16.803499 0.000000 + Pt 5.543717 14.402999 0.000000 + Pt 6.929646 16.803499 0.000000 + Pt 8.315576 14.402999 0.000000 + Pt 9.701505 16.803499 0.000000 + Pt 11.087434 14.402999 0.000000 + Pt 12.473363 16.803499 0.000000 + Pt 13.859293 14.402999 0.000000 + Pt 15.245222 16.803499 0.000000 + Pt 16.631151 14.402999 0.000000 + Pt 18.017080 16.803499 0.000000 + Pt 19.403010 14.402999 0.000000 + Pt 20.788939 16.803499 0.000000 + Pt 22.174868 14.402999 0.000000 + Pt 23.560798 16.803499 0.000000 + Pt 24.946727 14.402999 0.000000 + Pt 26.332656 16.803499 0.000000 + Pt 27.718585 14.402999 0.000000 + Pt 29.104515 16.803499 0.000000 + Pt 30.490444 14.402999 0.000000 + Pt 31.876373 16.803499 0.000000 + Pt 0.000000 19.203998 0.000000 + Pt 1.385929 21.604498 0.000000 + Pt 2.771859 19.203998 0.000000 + Pt 4.157788 21.604498 0.000000 + Pt 5.543717 19.203998 0.000000 + Pt 6.929646 21.604498 0.000000 + Pt 8.315576 19.203998 0.000000 + Pt 9.701505 21.604498 0.000000 + Pt 11.087434 19.203998 0.000000 + Pt 12.473363 21.604498 0.000000 + Pt 13.859293 19.203998 0.000000 + Pt 15.245222 21.604498 0.000000 + Pt 16.631151 19.203998 0.000000 + Pt 18.017080 21.604498 0.000000 + Pt 19.403010 19.203998 0.000000 + Pt 20.788939 21.604498 0.000000 + Pt 22.174868 19.203998 0.000000 + Pt 23.560798 21.604498 0.000000 + Pt 24.946727 19.203998 0.000000 + Pt 26.332656 21.604498 0.000000 + Pt 27.718585 19.203998 0.000000 + Pt 29.104515 21.604498 0.000000 + Pt 30.490444 19.203998 0.000000 + Pt 31.876373 21.604498 0.000000 + Pt 0.000000 24.004998 0.000000 + Pt 1.385929 26.405498 0.000000 + Pt 2.771859 24.004998 0.000000 + Pt 4.157788 26.405498 0.000000 + Pt 5.543717 24.004998 0.000000 + Pt 6.929646 26.405498 0.000000 + Pt 8.315576 24.004998 0.000000 + Pt 9.701505 26.405498 0.000000 + Pt 11.087434 24.004998 0.000000 + Pt 12.473363 26.405498 0.000000 + Pt 13.859293 24.004998 0.000000 + Pt 15.245222 26.405498 0.000000 + Pt 16.631151 24.004998 0.000000 + Pt 18.017080 26.405498 0.000000 + Pt 19.403010 24.004998 0.000000 + Pt 20.788939 26.405498 0.000000 + Pt 22.174868 24.004998 0.000000 + Pt 23.560798 26.405498 0.000000 + Pt 24.946727 24.004998 0.000000 + Pt 26.332656 26.405498 0.000000 + Pt 27.718585 24.004998 0.000000 + Pt 29.104515 26.405498 0.000000 + Pt 30.490444 24.004998 0.000000 + Pt 31.876373 26.405498 0.000000 + Pt 1.385929 0.800167 2.263213 + Pt 0.000000 3.200666 2.263213 + Pt 4.157788 0.800167 2.263213 + Pt 2.771859 3.200666 2.263213 + Pt 6.929646 0.800167 2.263213 + Pt 5.543717 3.200666 2.263213 + Pt 9.701505 0.800167 2.263213 + Pt 8.315576 3.200666 2.263213 + Pt 12.473363 0.800167 2.263213 + Pt 11.087434 3.200666 2.263213 + Pt 15.245222 0.800167 2.263213 + Pt 13.859293 3.200666 2.263213 + Pt 18.017080 0.800167 2.263213 + Pt 16.631151 3.200666 2.263213 + Pt 20.788939 0.800167 2.263213 + Pt 19.403010 3.200666 2.263213 + Pt 23.560798 0.800167 2.263213 + Pt 22.174868 3.200666 2.263213 + Pt 26.332656 0.800167 2.263213 + Pt 24.946727 3.200666 2.263213 + Pt 29.104515 0.800167 2.263213 + Pt 27.718585 3.200666 2.263213 + Pt 31.876373 0.800167 2.263213 + Pt 30.490444 3.200666 2.263213 + Pt 1.385929 5.601166 2.263213 + Pt 0.000000 8.001666 2.263213 + Pt 4.157788 5.601166 2.263213 + Pt 2.771859 8.001666 2.263213 + Pt 6.929646 5.601166 2.263213 + Pt 5.543717 8.001666 2.263213 + Pt 9.701505 5.601166 2.263213 + Pt 8.315576 8.001666 2.263213 + Pt 12.473363 5.601166 2.263213 + Pt 11.087434 8.001666 2.263213 + Pt 15.245222 5.601166 2.263213 + Pt 13.859293 8.001666 2.263213 + Pt 18.017080 5.601166 2.263213 + Pt 16.631151 8.001666 2.263213 + Pt 20.788939 5.601166 2.263213 + Pt 19.403010 8.001666 2.263213 + Pt 23.560798 5.601166 2.263213 + Pt 22.174868 8.001666 2.263213 + Pt 26.332656 5.601166 2.263213 + Pt 24.946727 8.001666 2.263213 + Pt 29.104515 5.601166 2.263213 + Pt 27.718585 8.001666 2.263213 + Pt 31.876373 5.601166 2.263213 + Pt 30.490444 8.001666 2.263213 + Pt 1.385929 10.402166 2.263213 + Pt 0.000000 12.802666 2.263213 + Pt 4.157788 10.402166 2.263213 + Pt 2.771859 12.802666 2.263213 + Pt 6.929646 10.402166 2.263213 + Pt 5.543717 12.802666 2.263213 + Pt 9.701505 10.402166 2.263213 + Pt 8.315576 12.802666 2.263213 + Pt 12.473363 10.402166 2.263213 + Pt 11.087434 12.802666 2.263213 + Pt 15.245222 10.402166 2.263213 + Pt 13.859293 12.802666 2.263213 + Pt 18.017080 10.402166 2.263213 + Pt 16.631151 12.802666 2.263213 + Pt 20.788939 10.402166 2.263213 + Pt 19.403010 12.802666 2.263213 + Pt 23.560798 10.402166 2.263213 + Pt 22.174868 12.802666 2.263213 + Pt 26.332656 10.402166 2.263213 + Pt 24.946727 12.802666 2.263213 + Pt 29.104515 10.402166 2.263213 + Pt 27.718585 12.802666 2.263213 + Pt 31.876373 10.402166 2.263213 + Pt 30.490444 12.802666 2.263213 + Pt 1.385929 15.203165 2.263213 + Pt 0.000000 17.603665 2.263213 + Pt 4.157788 15.203165 2.263213 + Pt 2.771859 17.603665 2.263213 + Pt 6.929646 15.203165 2.263213 + Pt 5.543717 17.603665 2.263213 + Pt 9.701505 15.203165 2.263213 + Pt 8.315576 17.603665 2.263213 + Pt 12.473363 15.203165 2.263213 + Pt 11.087434 17.603665 2.263213 + Pt 15.245222 15.203165 2.263213 + Pt 13.859293 17.603665 2.263213 + Pt 18.017080 15.203165 2.263213 + Pt 16.631151 17.603665 2.263213 + Pt 20.788939 15.203165 2.263213 + Pt 19.403010 17.603665 2.263213 + Pt 23.560798 15.203165 2.263213 + Pt 22.174868 17.603665 2.263213 + Pt 26.332656 15.203165 2.263213 + Pt 24.946727 17.603665 2.263213 + Pt 29.104515 15.203165 2.263213 + Pt 27.718585 17.603665 2.263213 + Pt 31.876373 15.203165 2.263213 + Pt 30.490444 17.603665 2.263213 + Pt 1.385929 20.004165 2.263213 + Pt 0.000000 22.404665 2.263213 + Pt 4.157788 20.004165 2.263213 + Pt 2.771859 22.404665 2.263213 + Pt 6.929646 20.004165 2.263213 + Pt 5.543717 22.404665 2.263213 + Pt 9.701505 20.004165 2.263213 + Pt 8.315576 22.404665 2.263213 + Pt 12.473363 20.004165 2.263213 + Pt 11.087434 22.404665 2.263213 + Pt 15.245222 20.004165 2.263213 + Pt 13.859293 22.404665 2.263213 + Pt 18.017080 20.004165 2.263213 + Pt 16.631151 22.404665 2.263213 + Pt 20.788939 20.004165 2.263213 + Pt 19.403010 22.404665 2.263213 + Pt 23.560798 20.004165 2.263213 + Pt 22.174868 22.404665 2.263213 + Pt 26.332656 20.004165 2.263213 + Pt 24.946727 22.404665 2.263213 + Pt 29.104515 20.004165 2.263213 + Pt 27.718585 22.404665 2.263213 + Pt 31.876373 20.004165 2.263213 + Pt 30.490444 22.404665 2.263213 + Pt 1.385929 24.805165 2.263213 + Pt 0.000000 27.205664 2.263213 + Pt 4.157788 24.805165 2.263213 + Pt 2.771859 27.205664 2.263213 + Pt 6.929646 24.805165 2.263213 + Pt 5.543717 27.205664 2.263213 + Pt 9.701505 24.805165 2.263213 + Pt 8.315576 27.205664 2.263213 + Pt 12.473363 24.805165 2.263213 + Pt 11.087434 27.205664 2.263213 + Pt 15.245222 24.805165 2.263213 + Pt 13.859293 27.205664 2.263213 + Pt 18.017080 24.805165 2.263213 + Pt 16.631151 27.205664 2.263213 + Pt 20.788939 24.805165 2.263213 + Pt 19.403010 27.205664 2.263213 + Pt 23.560798 24.805165 2.263213 + Pt 22.174868 27.205664 2.263213 + Pt 26.332656 24.805165 2.263213 + Pt 24.946727 27.205664 2.263213 + Pt 29.104515 24.805165 2.263213 + Pt 27.718585 27.205664 2.263213 + Pt 31.876373 24.805165 2.263213 + Pt 30.490444 27.205664 2.263213 + Pt 0.000000 1.600333 4.526426 + Pt 1.385929 -0.800167 4.526426 + Pt 2.771859 1.600333 4.526426 + Pt 4.157788 -0.800167 4.526426 + Pt 5.543717 1.600333 4.526426 + Pt 6.929646 -0.800167 4.526426 + Pt 8.315576 1.600333 4.526426 + Pt 9.701505 -0.800167 4.526426 + Pt 11.087434 1.600333 4.526426 + Pt 12.473363 -0.800167 4.526426 + Pt 13.859293 1.600333 4.526426 + Pt 15.245222 -0.800167 4.526426 + Pt 16.631151 1.600333 4.526426 + Pt 18.017080 -0.800167 4.526426 + Pt 19.403010 1.600333 4.526426 + Pt 20.788939 -0.800167 4.526426 + Pt 22.174868 1.600333 4.526426 + Pt 23.560798 -0.800167 4.526426 + Pt 24.946727 1.600333 4.526426 + Pt 26.332656 -0.800167 4.526426 + Pt 27.718585 1.600333 4.526426 + Pt 29.104515 -0.800167 4.526426 + Pt 30.490444 1.600333 4.526426 + Pt 31.876373 -0.800167 4.526426 + Pt 0.000000 6.401333 4.526426 + Pt 1.385929 4.000833 4.526426 + Pt 2.771859 6.401333 4.526426 + Pt 4.157788 4.000833 4.526426 + Pt 5.543717 6.401333 4.526426 + Pt 6.929646 4.000833 4.526426 + Pt 8.315576 6.401333 4.526426 + Pt 9.701505 4.000833 4.526426 + Pt 11.087434 6.401333 4.526426 + Pt 12.473363 4.000833 4.526426 + Pt 13.859293 6.401333 4.526426 + Pt 15.245222 4.000833 4.526426 + Pt 16.631151 6.401333 4.526426 + Pt 18.017080 4.000833 4.526426 + Pt 19.403010 6.401333 4.526426 + Pt 20.788939 4.000833 4.526426 + Pt 22.174868 6.401333 4.526426 + Pt 23.560798 4.000833 4.526426 + Pt 24.946727 6.401333 4.526426 + Pt 26.332656 4.000833 4.526426 + Pt 27.718585 6.401333 4.526426 + Pt 29.104515 4.000833 4.526426 + Pt 30.490444 6.401333 4.526426 + Pt 31.876373 4.000833 4.526426 + Pt 0.000000 11.202332 4.526426 + Pt 1.385929 8.801833 4.526426 + Pt 2.771859 11.202332 4.526426 + Pt 4.157788 8.801833 4.526426 + Pt 5.543717 11.202332 4.526426 + Pt 6.929646 8.801833 4.526426 + Pt 8.315576 11.202332 4.526426 + Pt 9.701505 8.801833 4.526426 + Pt 11.087434 11.202332 4.526426 + Pt 12.473363 8.801833 4.526426 + Pt 13.859293 11.202332 4.526426 + Pt 15.245222 8.801833 4.526426 + Pt 16.631151 11.202332 4.526426 + Pt 18.017080 8.801833 4.526426 + Pt 19.403010 11.202332 4.526426 + Pt 20.788939 8.801833 4.526426 + Pt 22.174868 11.202332 4.526426 + Pt 23.560798 8.801833 4.526426 + Pt 24.946727 11.202332 4.526426 + Pt 26.332656 8.801833 4.526426 + Pt 27.718585 11.202332 4.526426 + Pt 29.104515 8.801833 4.526426 + Pt 30.490444 11.202332 4.526426 + Pt 31.876373 8.801833 4.526426 + Pt 0.000000 16.003332 4.526426 + Pt 1.385929 13.602832 4.526426 + Pt 2.771859 16.003332 4.526426 + Pt 4.157788 13.602832 4.526426 + Pt 5.543717 16.003332 4.526426 + Pt 6.929646 13.602832 4.526426 + Pt 8.315576 16.003332 4.526426 + Pt 9.701505 13.602832 4.526426 + Pt 11.087434 16.003332 4.526426 + Pt 12.473363 13.602832 4.526426 + Pt 13.859293 16.003332 4.526426 + Pt 15.245222 13.602832 4.526426 + Pt 16.631151 16.003332 4.526426 + Pt 18.017080 13.602832 4.526426 + Pt 19.403010 16.003332 4.526426 + Pt 20.788939 13.602832 4.526426 + Pt 22.174868 16.003332 4.526426 + Pt 23.560798 13.602832 4.526426 + Pt 24.946727 16.003332 4.526426 + Pt 26.332656 13.602832 4.526426 + Pt 27.718585 16.003332 4.526426 + Pt 29.104515 13.602832 4.526426 + Pt 30.490444 16.003332 4.526426 + Pt 31.876373 13.602832 4.526426 + Pt 0.000000 20.804332 4.526426 + Pt 1.385929 18.403832 4.526426 + Pt 2.771859 20.804332 4.526426 + Pt 4.157788 18.403832 4.526426 + Pt 5.543717 20.804332 4.526426 + Pt 6.929646 18.403832 4.526426 + Pt 8.315576 20.804332 4.526426 + Pt 9.701505 18.403832 4.526426 + Pt 11.087434 20.804332 4.526426 + Pt 12.473363 18.403832 4.526426 + Pt 13.859293 20.804332 4.526426 + Pt 15.245222 18.403832 4.526426 + Pt 16.631151 20.804332 4.526426 + Pt 18.017080 18.403832 4.526426 + Pt 19.403010 20.804332 4.526426 + Pt 20.788939 18.403832 4.526426 + Pt 22.174868 20.804332 4.526426 + Pt 23.560798 18.403832 4.526426 + Pt 24.946727 20.804332 4.526426 + Pt 26.332656 18.403832 4.526426 + Pt 27.718585 20.804332 4.526426 + Pt 29.104515 18.403832 4.526426 + Pt 30.490444 20.804332 4.526426 + Pt 31.876373 18.403832 4.526426 + Pt 0.000000 25.605331 4.526426 + Pt 1.385929 23.204831 4.526426 + Pt 2.771859 25.605331 4.526426 + Pt 4.157788 23.204831 4.526426 + Pt 5.543717 25.605331 4.526426 + Pt 6.929646 23.204831 4.526426 + Pt 8.315576 25.605331 4.526426 + Pt 9.701505 23.204831 4.526426 + Pt 11.087434 25.605331 4.526426 + Pt 12.473363 23.204831 4.526426 + Pt 13.859293 25.605331 4.526426 + Pt 15.245222 23.204831 4.526426 + Pt 16.631151 25.605331 4.526426 + Pt 18.017080 23.204831 4.526426 + Pt 19.403010 25.605331 4.526426 + Pt 20.788939 23.204831 4.526426 + Pt 22.174868 25.605331 4.526426 + Pt 23.560798 23.204831 4.526426 + Pt 24.946727 25.605331 4.526426 + Pt 26.332656 23.204831 4.526426 + Pt 27.718585 25.605331 4.526426 + Pt 29.104515 23.204831 4.526426 + Pt 30.490444 25.605331 4.526426 + Pt 31.876373 23.204831 4.526426 + O 16.631000 14.403000 6.926426 + H 17.418586 13.871767 6.926426 + H 15.867622 13.837532 6.926426 &END COORD &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL #GENPOT: T1+T2 part of Siepmann-Sprik potential @@ -500,513 +500,505 @@ H 15.867622 13.837532 6.926426 ATOM O CHARGE 0 &END CHARGE - - &SPLINE - EPS_SPLINE 1.E-5 - #EMAX_SPLINE 2.0 - &END - - &NONBONDED - + &NONBONDED &GENPOT - atoms O Pt - FUNCTION A/r^alpha-C/r^6 - VARIABLES r - PARAMETERS A alpha C - VALUES 71059.888 11.0 29.48697 - RCUT 12 + ATOMS O Pt + FUNCTION A/r^alpha-C/r^6 + PARAMETERS A alpha C + RCUT 12 + VALUES 71059.888 11.0 29.48697 + VARIABLES r &END GENPOT - &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 0.0 - SIGMA 3.166 RCUT 12 + SIGMA 3.166 &END LENNARD-JONES &LENNARD-JONES - atoms Pt Pt + ATOMS Pt Pt EPSILON 0.0 - SIGMA 3.166 RCUT 12 + SIGMA 3.166 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.166 RCUT 12 + SIGMA 3.166 &END LENNARD-JONES &LENNARD-JONES - atoms H O + ATOMS H O EPSILON 0.0 - SIGMA 3.166 RCUT 12 + SIGMA 3.166 &END LENNARD-JONES &LENNARD-JONES - atoms H Pt + ATOMS H Pt EPSILON 0.0 - SIGMA 3.166 RCUT 12 + SIGMA 3.166 &END LENNARD-JONES - &END - + &END NONBONDED + &SPLINE + EPS_SPLINE 1.E-5 + #EMAX_SPLINE 2.0 + &END SPLINE &END FORCEFIELD - &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM - &SUBSYS &CELL - ABC [angstrom] 33.2623 28.8060 25.0 + ABC [angstrom] 33.2623 28.8060 25.0 PERIODIC XYZ &END CELL &COORD -Pt 0.000000 0.000000 0.000000 -Pt 1.385929 2.400500 0.000000 -Pt 2.771859 0.000000 0.000000 -Pt 4.157788 2.400500 0.000000 -Pt 5.543717 0.000000 0.000000 -Pt 6.929646 2.400500 0.000000 -Pt 8.315576 0.000000 0.000000 -Pt 9.701505 2.400500 0.000000 -Pt 11.087434 0.000000 0.000000 -Pt 12.473363 2.400500 0.000000 -Pt 13.859293 0.000000 0.000000 -Pt 15.245222 2.400500 0.000000 -Pt 16.631151 0.000000 0.000000 -Pt 18.017080 2.400500 0.000000 -Pt 19.403010 0.000000 0.000000 -Pt 20.788939 2.400500 0.000000 -Pt 22.174868 0.000000 0.000000 -Pt 23.560798 2.400500 0.000000 -Pt 24.946727 0.000000 0.000000 -Pt 26.332656 2.400500 0.000000 -Pt 27.718585 0.000000 0.000000 -Pt 29.104515 2.400500 0.000000 -Pt 30.490444 0.000000 0.000000 -Pt 31.876373 2.400500 0.000000 -Pt 0.000000 4.801000 0.000000 -Pt 1.385929 7.201499 0.000000 -Pt 2.771859 4.801000 0.000000 -Pt 4.157788 7.201499 0.000000 -Pt 5.543717 4.801000 0.000000 -Pt 6.929646 7.201499 0.000000 -Pt 8.315576 4.801000 0.000000 -Pt 9.701505 7.201499 0.000000 -Pt 11.087434 4.801000 0.000000 -Pt 12.473363 7.201499 0.000000 -Pt 13.859293 4.801000 0.000000 -Pt 15.245222 7.201499 0.000000 -Pt 16.631151 4.801000 0.000000 -Pt 18.017080 7.201499 0.000000 -Pt 19.403010 4.801000 0.000000 -Pt 20.788939 7.201499 0.000000 -Pt 22.174868 4.801000 0.000000 -Pt 23.560798 7.201499 0.000000 -Pt 24.946727 4.801000 0.000000 -Pt 26.332656 7.201499 0.000000 -Pt 27.718585 4.801000 0.000000 -Pt 29.104515 7.201499 0.000000 -Pt 30.490444 4.801000 0.000000 -Pt 31.876373 7.201499 0.000000 -Pt 0.000000 9.601999 0.000000 -Pt 1.385929 12.002499 0.000000 -Pt 2.771859 9.601999 0.000000 -Pt 4.157788 12.002499 0.000000 -Pt 5.543717 9.601999 0.000000 -Pt 6.929646 12.002499 0.000000 -Pt 8.315576 9.601999 0.000000 -Pt 9.701505 12.002499 0.000000 -Pt 11.087434 9.601999 0.000000 -Pt 12.473363 12.002499 0.000000 -Pt 13.859293 9.601999 0.000000 -Pt 15.245222 12.002499 0.000000 -Pt 16.631151 9.601999 0.000000 -Pt 18.017080 12.002499 0.000000 -Pt 19.403010 9.601999 0.000000 -Pt 20.788939 12.002499 0.000000 -Pt 22.174868 9.601999 0.000000 -Pt 23.560798 12.002499 0.000000 -Pt 24.946727 9.601999 0.000000 -Pt 26.332656 12.002499 0.000000 -Pt 27.718585 9.601999 0.000000 -Pt 29.104515 12.002499 0.000000 -Pt 30.490444 9.601999 0.000000 -Pt 31.876373 12.002499 0.000000 -Pt 0.000000 14.402999 0.000000 -Pt 1.385929 16.803499 0.000000 -Pt 2.771859 14.402999 0.000000 -Pt 4.157788 16.803499 0.000000 -Pt 5.543717 14.402999 0.000000 -Pt 6.929646 16.803499 0.000000 -Pt 8.315576 14.402999 0.000000 -Pt 9.701505 16.803499 0.000000 -Pt 11.087434 14.402999 0.000000 -Pt 12.473363 16.803499 0.000000 -Pt 13.859293 14.402999 0.000000 -Pt 15.245222 16.803499 0.000000 -Pt 16.631151 14.402999 0.000000 -Pt 18.017080 16.803499 0.000000 -Pt 19.403010 14.402999 0.000000 -Pt 20.788939 16.803499 0.000000 -Pt 22.174868 14.402999 0.000000 -Pt 23.560798 16.803499 0.000000 -Pt 24.946727 14.402999 0.000000 -Pt 26.332656 16.803499 0.000000 -Pt 27.718585 14.402999 0.000000 -Pt 29.104515 16.803499 0.000000 -Pt 30.490444 14.402999 0.000000 -Pt 31.876373 16.803499 0.000000 -Pt 0.000000 19.203998 0.000000 -Pt 1.385929 21.604498 0.000000 -Pt 2.771859 19.203998 0.000000 -Pt 4.157788 21.604498 0.000000 -Pt 5.543717 19.203998 0.000000 -Pt 6.929646 21.604498 0.000000 -Pt 8.315576 19.203998 0.000000 -Pt 9.701505 21.604498 0.000000 -Pt 11.087434 19.203998 0.000000 -Pt 12.473363 21.604498 0.000000 -Pt 13.859293 19.203998 0.000000 -Pt 15.245222 21.604498 0.000000 -Pt 16.631151 19.203998 0.000000 -Pt 18.017080 21.604498 0.000000 -Pt 19.403010 19.203998 0.000000 -Pt 20.788939 21.604498 0.000000 -Pt 22.174868 19.203998 0.000000 -Pt 23.560798 21.604498 0.000000 -Pt 24.946727 19.203998 0.000000 -Pt 26.332656 21.604498 0.000000 -Pt 27.718585 19.203998 0.000000 -Pt 29.104515 21.604498 0.000000 -Pt 30.490444 19.203998 0.000000 -Pt 31.876373 21.604498 0.000000 -Pt 0.000000 24.004998 0.000000 -Pt 1.385929 26.405498 0.000000 -Pt 2.771859 24.004998 0.000000 -Pt 4.157788 26.405498 0.000000 -Pt 5.543717 24.004998 0.000000 -Pt 6.929646 26.405498 0.000000 -Pt 8.315576 24.004998 0.000000 -Pt 9.701505 26.405498 0.000000 -Pt 11.087434 24.004998 0.000000 -Pt 12.473363 26.405498 0.000000 -Pt 13.859293 24.004998 0.000000 -Pt 15.245222 26.405498 0.000000 -Pt 16.631151 24.004998 0.000000 -Pt 18.017080 26.405498 0.000000 -Pt 19.403010 24.004998 0.000000 -Pt 20.788939 26.405498 0.000000 -Pt 22.174868 24.004998 0.000000 -Pt 23.560798 26.405498 0.000000 -Pt 24.946727 24.004998 0.000000 -Pt 26.332656 26.405498 0.000000 -Pt 27.718585 24.004998 0.000000 -Pt 29.104515 26.405498 0.000000 -Pt 30.490444 24.004998 0.000000 -Pt 31.876373 26.405498 0.000000 -Pt 1.385929 0.800167 2.263213 -Pt 0.000000 3.200666 2.263213 -Pt 4.157788 0.800167 2.263213 -Pt 2.771859 3.200666 2.263213 -Pt 6.929646 0.800167 2.263213 -Pt 5.543717 3.200666 2.263213 -Pt 9.701505 0.800167 2.263213 -Pt 8.315576 3.200666 2.263213 -Pt 12.473363 0.800167 2.263213 -Pt 11.087434 3.200666 2.263213 -Pt 15.245222 0.800167 2.263213 -Pt 13.859293 3.200666 2.263213 -Pt 18.017080 0.800167 2.263213 -Pt 16.631151 3.200666 2.263213 -Pt 20.788939 0.800167 2.263213 -Pt 19.403010 3.200666 2.263213 -Pt 23.560798 0.800167 2.263213 -Pt 22.174868 3.200666 2.263213 -Pt 26.332656 0.800167 2.263213 -Pt 24.946727 3.200666 2.263213 -Pt 29.104515 0.800167 2.263213 -Pt 27.718585 3.200666 2.263213 -Pt 31.876373 0.800167 2.263213 -Pt 30.490444 3.200666 2.263213 -Pt 1.385929 5.601166 2.263213 -Pt 0.000000 8.001666 2.263213 -Pt 4.157788 5.601166 2.263213 -Pt 2.771859 8.001666 2.263213 -Pt 6.929646 5.601166 2.263213 -Pt 5.543717 8.001666 2.263213 -Pt 9.701505 5.601166 2.263213 -Pt 8.315576 8.001666 2.263213 -Pt 12.473363 5.601166 2.263213 -Pt 11.087434 8.001666 2.263213 -Pt 15.245222 5.601166 2.263213 -Pt 13.859293 8.001666 2.263213 -Pt 18.017080 5.601166 2.263213 -Pt 16.631151 8.001666 2.263213 -Pt 20.788939 5.601166 2.263213 -Pt 19.403010 8.001666 2.263213 -Pt 23.560798 5.601166 2.263213 -Pt 22.174868 8.001666 2.263213 -Pt 26.332656 5.601166 2.263213 -Pt 24.946727 8.001666 2.263213 -Pt 29.104515 5.601166 2.263213 -Pt 27.718585 8.001666 2.263213 -Pt 31.876373 5.601166 2.263213 -Pt 30.490444 8.001666 2.263213 -Pt 1.385929 10.402166 2.263213 -Pt 0.000000 12.802666 2.263213 -Pt 4.157788 10.402166 2.263213 -Pt 2.771859 12.802666 2.263213 -Pt 6.929646 10.402166 2.263213 -Pt 5.543717 12.802666 2.263213 -Pt 9.701505 10.402166 2.263213 -Pt 8.315576 12.802666 2.263213 -Pt 12.473363 10.402166 2.263213 -Pt 11.087434 12.802666 2.263213 -Pt 15.245222 10.402166 2.263213 -Pt 13.859293 12.802666 2.263213 -Pt 18.017080 10.402166 2.263213 -Pt 16.631151 12.802666 2.263213 -Pt 20.788939 10.402166 2.263213 -Pt 19.403010 12.802666 2.263213 -Pt 23.560798 10.402166 2.263213 -Pt 22.174868 12.802666 2.263213 -Pt 26.332656 10.402166 2.263213 -Pt 24.946727 12.802666 2.263213 -Pt 29.104515 10.402166 2.263213 -Pt 27.718585 12.802666 2.263213 -Pt 31.876373 10.402166 2.263213 -Pt 30.490444 12.802666 2.263213 -Pt 1.385929 15.203165 2.263213 -Pt 0.000000 17.603665 2.263213 -Pt 4.157788 15.203165 2.263213 -Pt 2.771859 17.603665 2.263213 -Pt 6.929646 15.203165 2.263213 -Pt 5.543717 17.603665 2.263213 -Pt 9.701505 15.203165 2.263213 -Pt 8.315576 17.603665 2.263213 -Pt 12.473363 15.203165 2.263213 -Pt 11.087434 17.603665 2.263213 -Pt 15.245222 15.203165 2.263213 -Pt 13.859293 17.603665 2.263213 -Pt 18.017080 15.203165 2.263213 -Pt 16.631151 17.603665 2.263213 -Pt 20.788939 15.203165 2.263213 -Pt 19.403010 17.603665 2.263213 -Pt 23.560798 15.203165 2.263213 -Pt 22.174868 17.603665 2.263213 -Pt 26.332656 15.203165 2.263213 -Pt 24.946727 17.603665 2.263213 -Pt 29.104515 15.203165 2.263213 -Pt 27.718585 17.603665 2.263213 -Pt 31.876373 15.203165 2.263213 -Pt 30.490444 17.603665 2.263213 -Pt 1.385929 20.004165 2.263213 -Pt 0.000000 22.404665 2.263213 -Pt 4.157788 20.004165 2.263213 -Pt 2.771859 22.404665 2.263213 -Pt 6.929646 20.004165 2.263213 -Pt 5.543717 22.404665 2.263213 -Pt 9.701505 20.004165 2.263213 -Pt 8.315576 22.404665 2.263213 -Pt 12.473363 20.004165 2.263213 -Pt 11.087434 22.404665 2.263213 -Pt 15.245222 20.004165 2.263213 -Pt 13.859293 22.404665 2.263213 -Pt 18.017080 20.004165 2.263213 -Pt 16.631151 22.404665 2.263213 -Pt 20.788939 20.004165 2.263213 -Pt 19.403010 22.404665 2.263213 -Pt 23.560798 20.004165 2.263213 -Pt 22.174868 22.404665 2.263213 -Pt 26.332656 20.004165 2.263213 -Pt 24.946727 22.404665 2.263213 -Pt 29.104515 20.004165 2.263213 -Pt 27.718585 22.404665 2.263213 -Pt 31.876373 20.004165 2.263213 -Pt 30.490444 22.404665 2.263213 -Pt 1.385929 24.805165 2.263213 -Pt 0.000000 27.205664 2.263213 -Pt 4.157788 24.805165 2.263213 -Pt 2.771859 27.205664 2.263213 -Pt 6.929646 24.805165 2.263213 -Pt 5.543717 27.205664 2.263213 -Pt 9.701505 24.805165 2.263213 -Pt 8.315576 27.205664 2.263213 -Pt 12.473363 24.805165 2.263213 -Pt 11.087434 27.205664 2.263213 -Pt 15.245222 24.805165 2.263213 -Pt 13.859293 27.205664 2.263213 -Pt 18.017080 24.805165 2.263213 -Pt 16.631151 27.205664 2.263213 -Pt 20.788939 24.805165 2.263213 -Pt 19.403010 27.205664 2.263213 -Pt 23.560798 24.805165 2.263213 -Pt 22.174868 27.205664 2.263213 -Pt 26.332656 24.805165 2.263213 -Pt 24.946727 27.205664 2.263213 -Pt 29.104515 24.805165 2.263213 -Pt 27.718585 27.205664 2.263213 -Pt 31.876373 24.805165 2.263213 -Pt 30.490444 27.205664 2.263213 -Pt 0.000000 1.600333 4.526426 -Pt 1.385929 -0.800167 4.526426 -Pt 2.771859 1.600333 4.526426 -Pt 4.157788 -0.800167 4.526426 -Pt 5.543717 1.600333 4.526426 -Pt 6.929646 -0.800167 4.526426 -Pt 8.315576 1.600333 4.526426 -Pt 9.701505 -0.800167 4.526426 -Pt 11.087434 1.600333 4.526426 -Pt 12.473363 -0.800167 4.526426 -Pt 13.859293 1.600333 4.526426 -Pt 15.245222 -0.800167 4.526426 -Pt 16.631151 1.600333 4.526426 -Pt 18.017080 -0.800167 4.526426 -Pt 19.403010 1.600333 4.526426 -Pt 20.788939 -0.800167 4.526426 -Pt 22.174868 1.600333 4.526426 -Pt 23.560798 -0.800167 4.526426 -Pt 24.946727 1.600333 4.526426 -Pt 26.332656 -0.800167 4.526426 -Pt 27.718585 1.600333 4.526426 -Pt 29.104515 -0.800167 4.526426 -Pt 30.490444 1.600333 4.526426 -Pt 31.876373 -0.800167 4.526426 -Pt 0.000000 6.401333 4.526426 -Pt 1.385929 4.000833 4.526426 -Pt 2.771859 6.401333 4.526426 -Pt 4.157788 4.000833 4.526426 -Pt 5.543717 6.401333 4.526426 -Pt 6.929646 4.000833 4.526426 -Pt 8.315576 6.401333 4.526426 -Pt 9.701505 4.000833 4.526426 -Pt 11.087434 6.401333 4.526426 -Pt 12.473363 4.000833 4.526426 -Pt 13.859293 6.401333 4.526426 -Pt 15.245222 4.000833 4.526426 -Pt 16.631151 6.401333 4.526426 -Pt 18.017080 4.000833 4.526426 -Pt 19.403010 6.401333 4.526426 -Pt 20.788939 4.000833 4.526426 -Pt 22.174868 6.401333 4.526426 -Pt 23.560798 4.000833 4.526426 -Pt 24.946727 6.401333 4.526426 -Pt 26.332656 4.000833 4.526426 -Pt 27.718585 6.401333 4.526426 -Pt 29.104515 4.000833 4.526426 -Pt 30.490444 6.401333 4.526426 -Pt 31.876373 4.000833 4.526426 -Pt 0.000000 11.202332 4.526426 -Pt 1.385929 8.801833 4.526426 -Pt 2.771859 11.202332 4.526426 -Pt 4.157788 8.801833 4.526426 -Pt 5.543717 11.202332 4.526426 -Pt 6.929646 8.801833 4.526426 -Pt 8.315576 11.202332 4.526426 -Pt 9.701505 8.801833 4.526426 -Pt 11.087434 11.202332 4.526426 -Pt 12.473363 8.801833 4.526426 -Pt 13.859293 11.202332 4.526426 -Pt 15.245222 8.801833 4.526426 -Pt 16.631151 11.202332 4.526426 -Pt 18.017080 8.801833 4.526426 -Pt 19.403010 11.202332 4.526426 -Pt 20.788939 8.801833 4.526426 -Pt 22.174868 11.202332 4.526426 -Pt 23.560798 8.801833 4.526426 -Pt 24.946727 11.202332 4.526426 -Pt 26.332656 8.801833 4.526426 -Pt 27.718585 11.202332 4.526426 -Pt 29.104515 8.801833 4.526426 -Pt 30.490444 11.202332 4.526426 -Pt 31.876373 8.801833 4.526426 -Pt 0.000000 16.003332 4.526426 -Pt 1.385929 13.602832 4.526426 -Pt 2.771859 16.003332 4.526426 -Pt 4.157788 13.602832 4.526426 -Pt 5.543717 16.003332 4.526426 -Pt 6.929646 13.602832 4.526426 -Pt 8.315576 16.003332 4.526426 -Pt 9.701505 13.602832 4.526426 -Pt 11.087434 16.003332 4.526426 -Pt 12.473363 13.602832 4.526426 -Pt 13.859293 16.003332 4.526426 -Pt 15.245222 13.602832 4.526426 -Pt 16.631151 16.003332 4.526426 -Pt 18.017080 13.602832 4.526426 -Pt 19.403010 16.003332 4.526426 -Pt 20.788939 13.602832 4.526426 -Pt 22.174868 16.003332 4.526426 -Pt 23.560798 13.602832 4.526426 -Pt 24.946727 16.003332 4.526426 -Pt 26.332656 13.602832 4.526426 -Pt 27.718585 16.003332 4.526426 -Pt 29.104515 13.602832 4.526426 -Pt 30.490444 16.003332 4.526426 -Pt 31.876373 13.602832 4.526426 -Pt 0.000000 20.804332 4.526426 -Pt 1.385929 18.403832 4.526426 -Pt 2.771859 20.804332 4.526426 -Pt 4.157788 18.403832 4.526426 -Pt 5.543717 20.804332 4.526426 -Pt 6.929646 18.403832 4.526426 -Pt 8.315576 20.804332 4.526426 -Pt 9.701505 18.403832 4.526426 -Pt 11.087434 20.804332 4.526426 -Pt 12.473363 18.403832 4.526426 -Pt 13.859293 20.804332 4.526426 -Pt 15.245222 18.403832 4.526426 -Pt 16.631151 20.804332 4.526426 -Pt 18.017080 18.403832 4.526426 -Pt 19.403010 20.804332 4.526426 -Pt 20.788939 18.403832 4.526426 -Pt 22.174868 20.804332 4.526426 -Pt 23.560798 18.403832 4.526426 -Pt 24.946727 20.804332 4.526426 -Pt 26.332656 18.403832 4.526426 -Pt 27.718585 20.804332 4.526426 -Pt 29.104515 18.403832 4.526426 -Pt 30.490444 20.804332 4.526426 -Pt 31.876373 18.403832 4.526426 -Pt 0.000000 25.605331 4.526426 -Pt 1.385929 23.204831 4.526426 -Pt 2.771859 25.605331 4.526426 -Pt 4.157788 23.204831 4.526426 -Pt 5.543717 25.605331 4.526426 -Pt 6.929646 23.204831 4.526426 -Pt 8.315576 25.605331 4.526426 -Pt 9.701505 23.204831 4.526426 -Pt 11.087434 25.605331 4.526426 -Pt 12.473363 23.204831 4.526426 -Pt 13.859293 25.605331 4.526426 -Pt 15.245222 23.204831 4.526426 -Pt 16.631151 25.605331 4.526426 -Pt 18.017080 23.204831 4.526426 -Pt 19.403010 25.605331 4.526426 -Pt 20.788939 23.204831 4.526426 -Pt 22.174868 25.605331 4.526426 -Pt 23.560798 23.204831 4.526426 -Pt 24.946727 25.605331 4.526426 -Pt 26.332656 23.204831 4.526426 -Pt 27.718585 25.605331 4.526426 -Pt 29.104515 23.204831 4.526426 -Pt 30.490444 25.605331 4.526426 -Pt 31.876373 23.204831 4.526426 -O 16.631000 14.403000 6.926426 -H 17.418586 13.871767 6.926426 -H 15.867622 13.837532 6.926426 + Pt 0.000000 0.000000 0.000000 + Pt 1.385929 2.400500 0.000000 + Pt 2.771859 0.000000 0.000000 + Pt 4.157788 2.400500 0.000000 + Pt 5.543717 0.000000 0.000000 + Pt 6.929646 2.400500 0.000000 + Pt 8.315576 0.000000 0.000000 + Pt 9.701505 2.400500 0.000000 + Pt 11.087434 0.000000 0.000000 + Pt 12.473363 2.400500 0.000000 + Pt 13.859293 0.000000 0.000000 + Pt 15.245222 2.400500 0.000000 + Pt 16.631151 0.000000 0.000000 + Pt 18.017080 2.400500 0.000000 + Pt 19.403010 0.000000 0.000000 + Pt 20.788939 2.400500 0.000000 + Pt 22.174868 0.000000 0.000000 + Pt 23.560798 2.400500 0.000000 + Pt 24.946727 0.000000 0.000000 + Pt 26.332656 2.400500 0.000000 + Pt 27.718585 0.000000 0.000000 + Pt 29.104515 2.400500 0.000000 + Pt 30.490444 0.000000 0.000000 + Pt 31.876373 2.400500 0.000000 + Pt 0.000000 4.801000 0.000000 + Pt 1.385929 7.201499 0.000000 + Pt 2.771859 4.801000 0.000000 + Pt 4.157788 7.201499 0.000000 + Pt 5.543717 4.801000 0.000000 + Pt 6.929646 7.201499 0.000000 + Pt 8.315576 4.801000 0.000000 + Pt 9.701505 7.201499 0.000000 + Pt 11.087434 4.801000 0.000000 + Pt 12.473363 7.201499 0.000000 + Pt 13.859293 4.801000 0.000000 + Pt 15.245222 7.201499 0.000000 + Pt 16.631151 4.801000 0.000000 + Pt 18.017080 7.201499 0.000000 + Pt 19.403010 4.801000 0.000000 + Pt 20.788939 7.201499 0.000000 + Pt 22.174868 4.801000 0.000000 + Pt 23.560798 7.201499 0.000000 + Pt 24.946727 4.801000 0.000000 + Pt 26.332656 7.201499 0.000000 + Pt 27.718585 4.801000 0.000000 + Pt 29.104515 7.201499 0.000000 + Pt 30.490444 4.801000 0.000000 + Pt 31.876373 7.201499 0.000000 + Pt 0.000000 9.601999 0.000000 + Pt 1.385929 12.002499 0.000000 + Pt 2.771859 9.601999 0.000000 + Pt 4.157788 12.002499 0.000000 + Pt 5.543717 9.601999 0.000000 + Pt 6.929646 12.002499 0.000000 + Pt 8.315576 9.601999 0.000000 + Pt 9.701505 12.002499 0.000000 + Pt 11.087434 9.601999 0.000000 + Pt 12.473363 12.002499 0.000000 + Pt 13.859293 9.601999 0.000000 + Pt 15.245222 12.002499 0.000000 + Pt 16.631151 9.601999 0.000000 + Pt 18.017080 12.002499 0.000000 + Pt 19.403010 9.601999 0.000000 + Pt 20.788939 12.002499 0.000000 + Pt 22.174868 9.601999 0.000000 + Pt 23.560798 12.002499 0.000000 + Pt 24.946727 9.601999 0.000000 + Pt 26.332656 12.002499 0.000000 + Pt 27.718585 9.601999 0.000000 + Pt 29.104515 12.002499 0.000000 + Pt 30.490444 9.601999 0.000000 + Pt 31.876373 12.002499 0.000000 + Pt 0.000000 14.402999 0.000000 + Pt 1.385929 16.803499 0.000000 + Pt 2.771859 14.402999 0.000000 + Pt 4.157788 16.803499 0.000000 + Pt 5.543717 14.402999 0.000000 + Pt 6.929646 16.803499 0.000000 + Pt 8.315576 14.402999 0.000000 + Pt 9.701505 16.803499 0.000000 + Pt 11.087434 14.402999 0.000000 + Pt 12.473363 16.803499 0.000000 + Pt 13.859293 14.402999 0.000000 + Pt 15.245222 16.803499 0.000000 + Pt 16.631151 14.402999 0.000000 + Pt 18.017080 16.803499 0.000000 + Pt 19.403010 14.402999 0.000000 + Pt 20.788939 16.803499 0.000000 + Pt 22.174868 14.402999 0.000000 + Pt 23.560798 16.803499 0.000000 + Pt 24.946727 14.402999 0.000000 + Pt 26.332656 16.803499 0.000000 + Pt 27.718585 14.402999 0.000000 + Pt 29.104515 16.803499 0.000000 + Pt 30.490444 14.402999 0.000000 + Pt 31.876373 16.803499 0.000000 + Pt 0.000000 19.203998 0.000000 + Pt 1.385929 21.604498 0.000000 + Pt 2.771859 19.203998 0.000000 + Pt 4.157788 21.604498 0.000000 + Pt 5.543717 19.203998 0.000000 + Pt 6.929646 21.604498 0.000000 + Pt 8.315576 19.203998 0.000000 + Pt 9.701505 21.604498 0.000000 + Pt 11.087434 19.203998 0.000000 + Pt 12.473363 21.604498 0.000000 + Pt 13.859293 19.203998 0.000000 + Pt 15.245222 21.604498 0.000000 + Pt 16.631151 19.203998 0.000000 + Pt 18.017080 21.604498 0.000000 + Pt 19.403010 19.203998 0.000000 + Pt 20.788939 21.604498 0.000000 + Pt 22.174868 19.203998 0.000000 + Pt 23.560798 21.604498 0.000000 + Pt 24.946727 19.203998 0.000000 + Pt 26.332656 21.604498 0.000000 + Pt 27.718585 19.203998 0.000000 + Pt 29.104515 21.604498 0.000000 + Pt 30.490444 19.203998 0.000000 + Pt 31.876373 21.604498 0.000000 + Pt 0.000000 24.004998 0.000000 + Pt 1.385929 26.405498 0.000000 + Pt 2.771859 24.004998 0.000000 + Pt 4.157788 26.405498 0.000000 + Pt 5.543717 24.004998 0.000000 + Pt 6.929646 26.405498 0.000000 + Pt 8.315576 24.004998 0.000000 + Pt 9.701505 26.405498 0.000000 + Pt 11.087434 24.004998 0.000000 + Pt 12.473363 26.405498 0.000000 + Pt 13.859293 24.004998 0.000000 + Pt 15.245222 26.405498 0.000000 + Pt 16.631151 24.004998 0.000000 + Pt 18.017080 26.405498 0.000000 + Pt 19.403010 24.004998 0.000000 + Pt 20.788939 26.405498 0.000000 + Pt 22.174868 24.004998 0.000000 + Pt 23.560798 26.405498 0.000000 + Pt 24.946727 24.004998 0.000000 + Pt 26.332656 26.405498 0.000000 + Pt 27.718585 24.004998 0.000000 + Pt 29.104515 26.405498 0.000000 + Pt 30.490444 24.004998 0.000000 + Pt 31.876373 26.405498 0.000000 + Pt 1.385929 0.800167 2.263213 + Pt 0.000000 3.200666 2.263213 + Pt 4.157788 0.800167 2.263213 + Pt 2.771859 3.200666 2.263213 + Pt 6.929646 0.800167 2.263213 + Pt 5.543717 3.200666 2.263213 + Pt 9.701505 0.800167 2.263213 + Pt 8.315576 3.200666 2.263213 + Pt 12.473363 0.800167 2.263213 + Pt 11.087434 3.200666 2.263213 + Pt 15.245222 0.800167 2.263213 + Pt 13.859293 3.200666 2.263213 + Pt 18.017080 0.800167 2.263213 + Pt 16.631151 3.200666 2.263213 + Pt 20.788939 0.800167 2.263213 + Pt 19.403010 3.200666 2.263213 + Pt 23.560798 0.800167 2.263213 + Pt 22.174868 3.200666 2.263213 + Pt 26.332656 0.800167 2.263213 + Pt 24.946727 3.200666 2.263213 + Pt 29.104515 0.800167 2.263213 + Pt 27.718585 3.200666 2.263213 + Pt 31.876373 0.800167 2.263213 + Pt 30.490444 3.200666 2.263213 + Pt 1.385929 5.601166 2.263213 + Pt 0.000000 8.001666 2.263213 + Pt 4.157788 5.601166 2.263213 + Pt 2.771859 8.001666 2.263213 + Pt 6.929646 5.601166 2.263213 + Pt 5.543717 8.001666 2.263213 + Pt 9.701505 5.601166 2.263213 + Pt 8.315576 8.001666 2.263213 + Pt 12.473363 5.601166 2.263213 + Pt 11.087434 8.001666 2.263213 + Pt 15.245222 5.601166 2.263213 + Pt 13.859293 8.001666 2.263213 + Pt 18.017080 5.601166 2.263213 + Pt 16.631151 8.001666 2.263213 + Pt 20.788939 5.601166 2.263213 + Pt 19.403010 8.001666 2.263213 + Pt 23.560798 5.601166 2.263213 + Pt 22.174868 8.001666 2.263213 + Pt 26.332656 5.601166 2.263213 + Pt 24.946727 8.001666 2.263213 + Pt 29.104515 5.601166 2.263213 + Pt 27.718585 8.001666 2.263213 + Pt 31.876373 5.601166 2.263213 + Pt 30.490444 8.001666 2.263213 + Pt 1.385929 10.402166 2.263213 + Pt 0.000000 12.802666 2.263213 + Pt 4.157788 10.402166 2.263213 + Pt 2.771859 12.802666 2.263213 + Pt 6.929646 10.402166 2.263213 + Pt 5.543717 12.802666 2.263213 + Pt 9.701505 10.402166 2.263213 + Pt 8.315576 12.802666 2.263213 + Pt 12.473363 10.402166 2.263213 + Pt 11.087434 12.802666 2.263213 + Pt 15.245222 10.402166 2.263213 + Pt 13.859293 12.802666 2.263213 + Pt 18.017080 10.402166 2.263213 + Pt 16.631151 12.802666 2.263213 + Pt 20.788939 10.402166 2.263213 + Pt 19.403010 12.802666 2.263213 + Pt 23.560798 10.402166 2.263213 + Pt 22.174868 12.802666 2.263213 + Pt 26.332656 10.402166 2.263213 + Pt 24.946727 12.802666 2.263213 + Pt 29.104515 10.402166 2.263213 + Pt 27.718585 12.802666 2.263213 + Pt 31.876373 10.402166 2.263213 + Pt 30.490444 12.802666 2.263213 + Pt 1.385929 15.203165 2.263213 + Pt 0.000000 17.603665 2.263213 + Pt 4.157788 15.203165 2.263213 + Pt 2.771859 17.603665 2.263213 + Pt 6.929646 15.203165 2.263213 + Pt 5.543717 17.603665 2.263213 + Pt 9.701505 15.203165 2.263213 + Pt 8.315576 17.603665 2.263213 + Pt 12.473363 15.203165 2.263213 + Pt 11.087434 17.603665 2.263213 + Pt 15.245222 15.203165 2.263213 + Pt 13.859293 17.603665 2.263213 + Pt 18.017080 15.203165 2.263213 + Pt 16.631151 17.603665 2.263213 + Pt 20.788939 15.203165 2.263213 + Pt 19.403010 17.603665 2.263213 + Pt 23.560798 15.203165 2.263213 + Pt 22.174868 17.603665 2.263213 + Pt 26.332656 15.203165 2.263213 + Pt 24.946727 17.603665 2.263213 + Pt 29.104515 15.203165 2.263213 + Pt 27.718585 17.603665 2.263213 + Pt 31.876373 15.203165 2.263213 + Pt 30.490444 17.603665 2.263213 + Pt 1.385929 20.004165 2.263213 + Pt 0.000000 22.404665 2.263213 + Pt 4.157788 20.004165 2.263213 + Pt 2.771859 22.404665 2.263213 + Pt 6.929646 20.004165 2.263213 + Pt 5.543717 22.404665 2.263213 + Pt 9.701505 20.004165 2.263213 + Pt 8.315576 22.404665 2.263213 + Pt 12.473363 20.004165 2.263213 + Pt 11.087434 22.404665 2.263213 + Pt 15.245222 20.004165 2.263213 + Pt 13.859293 22.404665 2.263213 + Pt 18.017080 20.004165 2.263213 + Pt 16.631151 22.404665 2.263213 + Pt 20.788939 20.004165 2.263213 + Pt 19.403010 22.404665 2.263213 + Pt 23.560798 20.004165 2.263213 + Pt 22.174868 22.404665 2.263213 + Pt 26.332656 20.004165 2.263213 + Pt 24.946727 22.404665 2.263213 + Pt 29.104515 20.004165 2.263213 + Pt 27.718585 22.404665 2.263213 + Pt 31.876373 20.004165 2.263213 + Pt 30.490444 22.404665 2.263213 + Pt 1.385929 24.805165 2.263213 + Pt 0.000000 27.205664 2.263213 + Pt 4.157788 24.805165 2.263213 + Pt 2.771859 27.205664 2.263213 + Pt 6.929646 24.805165 2.263213 + Pt 5.543717 27.205664 2.263213 + Pt 9.701505 24.805165 2.263213 + Pt 8.315576 27.205664 2.263213 + Pt 12.473363 24.805165 2.263213 + Pt 11.087434 27.205664 2.263213 + Pt 15.245222 24.805165 2.263213 + Pt 13.859293 27.205664 2.263213 + Pt 18.017080 24.805165 2.263213 + Pt 16.631151 27.205664 2.263213 + Pt 20.788939 24.805165 2.263213 + Pt 19.403010 27.205664 2.263213 + Pt 23.560798 24.805165 2.263213 + Pt 22.174868 27.205664 2.263213 + Pt 26.332656 24.805165 2.263213 + Pt 24.946727 27.205664 2.263213 + Pt 29.104515 24.805165 2.263213 + Pt 27.718585 27.205664 2.263213 + Pt 31.876373 24.805165 2.263213 + Pt 30.490444 27.205664 2.263213 + Pt 0.000000 1.600333 4.526426 + Pt 1.385929 -0.800167 4.526426 + Pt 2.771859 1.600333 4.526426 + Pt 4.157788 -0.800167 4.526426 + Pt 5.543717 1.600333 4.526426 + Pt 6.929646 -0.800167 4.526426 + Pt 8.315576 1.600333 4.526426 + Pt 9.701505 -0.800167 4.526426 + Pt 11.087434 1.600333 4.526426 + Pt 12.473363 -0.800167 4.526426 + Pt 13.859293 1.600333 4.526426 + Pt 15.245222 -0.800167 4.526426 + Pt 16.631151 1.600333 4.526426 + Pt 18.017080 -0.800167 4.526426 + Pt 19.403010 1.600333 4.526426 + Pt 20.788939 -0.800167 4.526426 + Pt 22.174868 1.600333 4.526426 + Pt 23.560798 -0.800167 4.526426 + Pt 24.946727 1.600333 4.526426 + Pt 26.332656 -0.800167 4.526426 + Pt 27.718585 1.600333 4.526426 + Pt 29.104515 -0.800167 4.526426 + Pt 30.490444 1.600333 4.526426 + Pt 31.876373 -0.800167 4.526426 + Pt 0.000000 6.401333 4.526426 + Pt 1.385929 4.000833 4.526426 + Pt 2.771859 6.401333 4.526426 + Pt 4.157788 4.000833 4.526426 + Pt 5.543717 6.401333 4.526426 + Pt 6.929646 4.000833 4.526426 + Pt 8.315576 6.401333 4.526426 + Pt 9.701505 4.000833 4.526426 + Pt 11.087434 6.401333 4.526426 + Pt 12.473363 4.000833 4.526426 + Pt 13.859293 6.401333 4.526426 + Pt 15.245222 4.000833 4.526426 + Pt 16.631151 6.401333 4.526426 + Pt 18.017080 4.000833 4.526426 + Pt 19.403010 6.401333 4.526426 + Pt 20.788939 4.000833 4.526426 + Pt 22.174868 6.401333 4.526426 + Pt 23.560798 4.000833 4.526426 + Pt 24.946727 6.401333 4.526426 + Pt 26.332656 4.000833 4.526426 + Pt 27.718585 6.401333 4.526426 + Pt 29.104515 4.000833 4.526426 + Pt 30.490444 6.401333 4.526426 + Pt 31.876373 4.000833 4.526426 + Pt 0.000000 11.202332 4.526426 + Pt 1.385929 8.801833 4.526426 + Pt 2.771859 11.202332 4.526426 + Pt 4.157788 8.801833 4.526426 + Pt 5.543717 11.202332 4.526426 + Pt 6.929646 8.801833 4.526426 + Pt 8.315576 11.202332 4.526426 + Pt 9.701505 8.801833 4.526426 + Pt 11.087434 11.202332 4.526426 + Pt 12.473363 8.801833 4.526426 + Pt 13.859293 11.202332 4.526426 + Pt 15.245222 8.801833 4.526426 + Pt 16.631151 11.202332 4.526426 + Pt 18.017080 8.801833 4.526426 + Pt 19.403010 11.202332 4.526426 + Pt 20.788939 8.801833 4.526426 + Pt 22.174868 11.202332 4.526426 + Pt 23.560798 8.801833 4.526426 + Pt 24.946727 11.202332 4.526426 + Pt 26.332656 8.801833 4.526426 + Pt 27.718585 11.202332 4.526426 + Pt 29.104515 8.801833 4.526426 + Pt 30.490444 11.202332 4.526426 + Pt 31.876373 8.801833 4.526426 + Pt 0.000000 16.003332 4.526426 + Pt 1.385929 13.602832 4.526426 + Pt 2.771859 16.003332 4.526426 + Pt 4.157788 13.602832 4.526426 + Pt 5.543717 16.003332 4.526426 + Pt 6.929646 13.602832 4.526426 + Pt 8.315576 16.003332 4.526426 + Pt 9.701505 13.602832 4.526426 + Pt 11.087434 16.003332 4.526426 + Pt 12.473363 13.602832 4.526426 + Pt 13.859293 16.003332 4.526426 + Pt 15.245222 13.602832 4.526426 + Pt 16.631151 16.003332 4.526426 + Pt 18.017080 13.602832 4.526426 + Pt 19.403010 16.003332 4.526426 + Pt 20.788939 13.602832 4.526426 + Pt 22.174868 16.003332 4.526426 + Pt 23.560798 13.602832 4.526426 + Pt 24.946727 16.003332 4.526426 + Pt 26.332656 13.602832 4.526426 + Pt 27.718585 16.003332 4.526426 + Pt 29.104515 13.602832 4.526426 + Pt 30.490444 16.003332 4.526426 + Pt 31.876373 13.602832 4.526426 + Pt 0.000000 20.804332 4.526426 + Pt 1.385929 18.403832 4.526426 + Pt 2.771859 20.804332 4.526426 + Pt 4.157788 18.403832 4.526426 + Pt 5.543717 20.804332 4.526426 + Pt 6.929646 18.403832 4.526426 + Pt 8.315576 20.804332 4.526426 + Pt 9.701505 18.403832 4.526426 + Pt 11.087434 20.804332 4.526426 + Pt 12.473363 18.403832 4.526426 + Pt 13.859293 20.804332 4.526426 + Pt 15.245222 18.403832 4.526426 + Pt 16.631151 20.804332 4.526426 + Pt 18.017080 18.403832 4.526426 + Pt 19.403010 20.804332 4.526426 + Pt 20.788939 18.403832 4.526426 + Pt 22.174868 20.804332 4.526426 + Pt 23.560798 18.403832 4.526426 + Pt 24.946727 20.804332 4.526426 + Pt 26.332656 18.403832 4.526426 + Pt 27.718585 20.804332 4.526426 + Pt 29.104515 18.403832 4.526426 + Pt 30.490444 20.804332 4.526426 + Pt 31.876373 18.403832 4.526426 + Pt 0.000000 25.605331 4.526426 + Pt 1.385929 23.204831 4.526426 + Pt 2.771859 25.605331 4.526426 + Pt 4.157788 23.204831 4.526426 + Pt 5.543717 25.605331 4.526426 + Pt 6.929646 23.204831 4.526426 + Pt 8.315576 25.605331 4.526426 + Pt 9.701505 23.204831 4.526426 + Pt 11.087434 25.605331 4.526426 + Pt 12.473363 23.204831 4.526426 + Pt 13.859293 25.605331 4.526426 + Pt 15.245222 23.204831 4.526426 + Pt 16.631151 25.605331 4.526426 + Pt 18.017080 23.204831 4.526426 + Pt 19.403010 25.605331 4.526426 + Pt 20.788939 23.204831 4.526426 + Pt 22.174868 25.605331 4.526426 + Pt 23.560798 23.204831 4.526426 + Pt 24.946727 25.605331 4.526426 + Pt 26.332656 23.204831 4.526426 + Pt 27.718585 25.605331 4.526426 + Pt 29.104515 23.204831 4.526426 + Pt 30.490444 25.605331 4.526426 + Pt 31.876373 23.204831 4.526426 + O 16.631000 14.403000 6.926426 + H 17.418586 13.871767 6.926426 + H 15.867622 13.837532 6.926426 &END COORD &END SUBSYS &END FORCE_EVAL #SIEPMANN subsection: T3+T4 of Siepmann-Sprik potential - &FORCE_EVAL METHOD FIST &MM @@ -1023,502 +1015,496 @@ H 15.867622 13.837532 6.926426 ATOM O CHARGE 0 &END CHARGE - - &SPLINE - EPS_SPLINE 1.E-5 - #EMAX_SPLINE 2.0 - &END - - &NONBONDED + &NONBONDED + &LENNARD-JONES + ATOMS O O + EPSILON 0.0 + RCUT 12 + SIGMA 3.166 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Pt Pt + EPSILON 0.0 + RCUT 12 + SIGMA 3.166 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS H H + EPSILON 0.0 + RCUT 12 + SIGMA 3.166 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS H O + EPSILON 0.0 + RCUT 12 + SIGMA 3.166 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS H Pt + EPSILON 0.0 + RCUT 12 + SIGMA 3.166 + &END LENNARD-JONES &SIEPMANN - ATOMS O Pt - RCUT 3.2 - &END - - &LENNARD-JONES - atoms O O - EPSILON 0.0 - SIGMA 3.166 - RCUT 12 - &END LENNARD-JONES - &LENNARD-JONES - atoms Pt Pt - EPSILON 0.0 - SIGMA 3.166 - RCUT 12 - &END LENNARD-JONES - &LENNARD-JONES - atoms H H - EPSILON 0.0 - SIGMA 3.166 - RCUT 12 - &END LENNARD-JONES - &LENNARD-JONES - atoms H O - EPSILON 0.0 - SIGMA 3.166 - RCUT 12 - &END LENNARD-JONES - &LENNARD-JONES - atoms H Pt - EPSILON 0.0 - SIGMA 3.166 - RCUT 12 - &END LENNARD-JONES - &END - + ATOMS O Pt + RCUT 3.2 + &END SIEPMANN + &END NONBONDED + &SPLINE + EPS_SPLINE 1.E-5 + #EMAX_SPLINE 2.0 + &END SPLINE &END FORCEFIELD - &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM - &SUBSYS &CELL - ABC [angstrom] 33.2623 28.8060 25.0 + ABC [angstrom] 33.2623 28.8060 25.0 PERIODIC XYZ &END CELL &COORD -Pt 0.000000 0.000000 0.000000 -Pt 1.385929 2.400500 0.000000 -Pt 2.771859 0.000000 0.000000 -Pt 4.157788 2.400500 0.000000 -Pt 5.543717 0.000000 0.000000 -Pt 6.929646 2.400500 0.000000 -Pt 8.315576 0.000000 0.000000 -Pt 9.701505 2.400500 0.000000 -Pt 11.087434 0.000000 0.000000 -Pt 12.473363 2.400500 0.000000 -Pt 13.859293 0.000000 0.000000 -Pt 15.245222 2.400500 0.000000 -Pt 16.631151 0.000000 0.000000 -Pt 18.017080 2.400500 0.000000 -Pt 19.403010 0.000000 0.000000 -Pt 20.788939 2.400500 0.000000 -Pt 22.174868 0.000000 0.000000 -Pt 23.560798 2.400500 0.000000 -Pt 24.946727 0.000000 0.000000 -Pt 26.332656 2.400500 0.000000 -Pt 27.718585 0.000000 0.000000 -Pt 29.104515 2.400500 0.000000 -Pt 30.490444 0.000000 0.000000 -Pt 31.876373 2.400500 0.000000 -Pt 0.000000 4.801000 0.000000 -Pt 1.385929 7.201499 0.000000 -Pt 2.771859 4.801000 0.000000 -Pt 4.157788 7.201499 0.000000 -Pt 5.543717 4.801000 0.000000 -Pt 6.929646 7.201499 0.000000 -Pt 8.315576 4.801000 0.000000 -Pt 9.701505 7.201499 0.000000 -Pt 11.087434 4.801000 0.000000 -Pt 12.473363 7.201499 0.000000 -Pt 13.859293 4.801000 0.000000 -Pt 15.245222 7.201499 0.000000 -Pt 16.631151 4.801000 0.000000 -Pt 18.017080 7.201499 0.000000 -Pt 19.403010 4.801000 0.000000 -Pt 20.788939 7.201499 0.000000 -Pt 22.174868 4.801000 0.000000 -Pt 23.560798 7.201499 0.000000 -Pt 24.946727 4.801000 0.000000 -Pt 26.332656 7.201499 0.000000 -Pt 27.718585 4.801000 0.000000 -Pt 29.104515 7.201499 0.000000 -Pt 30.490444 4.801000 0.000000 -Pt 31.876373 7.201499 0.000000 -Pt 0.000000 9.601999 0.000000 -Pt 1.385929 12.002499 0.000000 -Pt 2.771859 9.601999 0.000000 -Pt 4.157788 12.002499 0.000000 -Pt 5.543717 9.601999 0.000000 -Pt 6.929646 12.002499 0.000000 -Pt 8.315576 9.601999 0.000000 -Pt 9.701505 12.002499 0.000000 -Pt 11.087434 9.601999 0.000000 -Pt 12.473363 12.002499 0.000000 -Pt 13.859293 9.601999 0.000000 -Pt 15.245222 12.002499 0.000000 -Pt 16.631151 9.601999 0.000000 -Pt 18.017080 12.002499 0.000000 -Pt 19.403010 9.601999 0.000000 -Pt 20.788939 12.002499 0.000000 -Pt 22.174868 9.601999 0.000000 -Pt 23.560798 12.002499 0.000000 -Pt 24.946727 9.601999 0.000000 -Pt 26.332656 12.002499 0.000000 -Pt 27.718585 9.601999 0.000000 -Pt 29.104515 12.002499 0.000000 -Pt 30.490444 9.601999 0.000000 -Pt 31.876373 12.002499 0.000000 -Pt 0.000000 14.402999 0.000000 -Pt 1.385929 16.803499 0.000000 -Pt 2.771859 14.402999 0.000000 -Pt 4.157788 16.803499 0.000000 -Pt 5.543717 14.402999 0.000000 -Pt 6.929646 16.803499 0.000000 -Pt 8.315576 14.402999 0.000000 -Pt 9.701505 16.803499 0.000000 -Pt 11.087434 14.402999 0.000000 -Pt 12.473363 16.803499 0.000000 -Pt 13.859293 14.402999 0.000000 -Pt 15.245222 16.803499 0.000000 -Pt 16.631151 14.402999 0.000000 -Pt 18.017080 16.803499 0.000000 -Pt 19.403010 14.402999 0.000000 -Pt 20.788939 16.803499 0.000000 -Pt 22.174868 14.402999 0.000000 -Pt 23.560798 16.803499 0.000000 -Pt 24.946727 14.402999 0.000000 -Pt 26.332656 16.803499 0.000000 -Pt 27.718585 14.402999 0.000000 -Pt 29.104515 16.803499 0.000000 -Pt 30.490444 14.402999 0.000000 -Pt 31.876373 16.803499 0.000000 -Pt 0.000000 19.203998 0.000000 -Pt 1.385929 21.604498 0.000000 -Pt 2.771859 19.203998 0.000000 -Pt 4.157788 21.604498 0.000000 -Pt 5.543717 19.203998 0.000000 -Pt 6.929646 21.604498 0.000000 -Pt 8.315576 19.203998 0.000000 -Pt 9.701505 21.604498 0.000000 -Pt 11.087434 19.203998 0.000000 -Pt 12.473363 21.604498 0.000000 -Pt 13.859293 19.203998 0.000000 -Pt 15.245222 21.604498 0.000000 -Pt 16.631151 19.203998 0.000000 -Pt 18.017080 21.604498 0.000000 -Pt 19.403010 19.203998 0.000000 -Pt 20.788939 21.604498 0.000000 -Pt 22.174868 19.203998 0.000000 -Pt 23.560798 21.604498 0.000000 -Pt 24.946727 19.203998 0.000000 -Pt 26.332656 21.604498 0.000000 -Pt 27.718585 19.203998 0.000000 -Pt 29.104515 21.604498 0.000000 -Pt 30.490444 19.203998 0.000000 -Pt 31.876373 21.604498 0.000000 -Pt 0.000000 24.004998 0.000000 -Pt 1.385929 26.405498 0.000000 -Pt 2.771859 24.004998 0.000000 -Pt 4.157788 26.405498 0.000000 -Pt 5.543717 24.004998 0.000000 -Pt 6.929646 26.405498 0.000000 -Pt 8.315576 24.004998 0.000000 -Pt 9.701505 26.405498 0.000000 -Pt 11.087434 24.004998 0.000000 -Pt 12.473363 26.405498 0.000000 -Pt 13.859293 24.004998 0.000000 -Pt 15.245222 26.405498 0.000000 -Pt 16.631151 24.004998 0.000000 -Pt 18.017080 26.405498 0.000000 -Pt 19.403010 24.004998 0.000000 -Pt 20.788939 26.405498 0.000000 -Pt 22.174868 24.004998 0.000000 -Pt 23.560798 26.405498 0.000000 -Pt 24.946727 24.004998 0.000000 -Pt 26.332656 26.405498 0.000000 -Pt 27.718585 24.004998 0.000000 -Pt 29.104515 26.405498 0.000000 -Pt 30.490444 24.004998 0.000000 -Pt 31.876373 26.405498 0.000000 -Pt 1.385929 0.800167 2.263213 -Pt 0.000000 3.200666 2.263213 -Pt 4.157788 0.800167 2.263213 -Pt 2.771859 3.200666 2.263213 -Pt 6.929646 0.800167 2.263213 -Pt 5.543717 3.200666 2.263213 -Pt 9.701505 0.800167 2.263213 -Pt 8.315576 3.200666 2.263213 -Pt 12.473363 0.800167 2.263213 -Pt 11.087434 3.200666 2.263213 -Pt 15.245222 0.800167 2.263213 -Pt 13.859293 3.200666 2.263213 -Pt 18.017080 0.800167 2.263213 -Pt 16.631151 3.200666 2.263213 -Pt 20.788939 0.800167 2.263213 -Pt 19.403010 3.200666 2.263213 -Pt 23.560798 0.800167 2.263213 -Pt 22.174868 3.200666 2.263213 -Pt 26.332656 0.800167 2.263213 -Pt 24.946727 3.200666 2.263213 -Pt 29.104515 0.800167 2.263213 -Pt 27.718585 3.200666 2.263213 -Pt 31.876373 0.800167 2.263213 -Pt 30.490444 3.200666 2.263213 -Pt 1.385929 5.601166 2.263213 -Pt 0.000000 8.001666 2.263213 -Pt 4.157788 5.601166 2.263213 -Pt 2.771859 8.001666 2.263213 -Pt 6.929646 5.601166 2.263213 -Pt 5.543717 8.001666 2.263213 -Pt 9.701505 5.601166 2.263213 -Pt 8.315576 8.001666 2.263213 -Pt 12.473363 5.601166 2.263213 -Pt 11.087434 8.001666 2.263213 -Pt 15.245222 5.601166 2.263213 -Pt 13.859293 8.001666 2.263213 -Pt 18.017080 5.601166 2.263213 -Pt 16.631151 8.001666 2.263213 -Pt 20.788939 5.601166 2.263213 -Pt 19.403010 8.001666 2.263213 -Pt 23.560798 5.601166 2.263213 -Pt 22.174868 8.001666 2.263213 -Pt 26.332656 5.601166 2.263213 -Pt 24.946727 8.001666 2.263213 -Pt 29.104515 5.601166 2.263213 -Pt 27.718585 8.001666 2.263213 -Pt 31.876373 5.601166 2.263213 -Pt 30.490444 8.001666 2.263213 -Pt 1.385929 10.402166 2.263213 -Pt 0.000000 12.802666 2.263213 -Pt 4.157788 10.402166 2.263213 -Pt 2.771859 12.802666 2.263213 -Pt 6.929646 10.402166 2.263213 -Pt 5.543717 12.802666 2.263213 -Pt 9.701505 10.402166 2.263213 -Pt 8.315576 12.802666 2.263213 -Pt 12.473363 10.402166 2.263213 -Pt 11.087434 12.802666 2.263213 -Pt 15.245222 10.402166 2.263213 -Pt 13.859293 12.802666 2.263213 -Pt 18.017080 10.402166 2.263213 -Pt 16.631151 12.802666 2.263213 -Pt 20.788939 10.402166 2.263213 -Pt 19.403010 12.802666 2.263213 -Pt 23.560798 10.402166 2.263213 -Pt 22.174868 12.802666 2.263213 -Pt 26.332656 10.402166 2.263213 -Pt 24.946727 12.802666 2.263213 -Pt 29.104515 10.402166 2.263213 -Pt 27.718585 12.802666 2.263213 -Pt 31.876373 10.402166 2.263213 -Pt 30.490444 12.802666 2.263213 -Pt 1.385929 15.203165 2.263213 -Pt 0.000000 17.603665 2.263213 -Pt 4.157788 15.203165 2.263213 -Pt 2.771859 17.603665 2.263213 -Pt 6.929646 15.203165 2.263213 -Pt 5.543717 17.603665 2.263213 -Pt 9.701505 15.203165 2.263213 -Pt 8.315576 17.603665 2.263213 -Pt 12.473363 15.203165 2.263213 -Pt 11.087434 17.603665 2.263213 -Pt 15.245222 15.203165 2.263213 -Pt 13.859293 17.603665 2.263213 -Pt 18.017080 15.203165 2.263213 -Pt 16.631151 17.603665 2.263213 -Pt 20.788939 15.203165 2.263213 -Pt 19.403010 17.603665 2.263213 -Pt 23.560798 15.203165 2.263213 -Pt 22.174868 17.603665 2.263213 -Pt 26.332656 15.203165 2.263213 -Pt 24.946727 17.603665 2.263213 -Pt 29.104515 15.203165 2.263213 -Pt 27.718585 17.603665 2.263213 -Pt 31.876373 15.203165 2.263213 -Pt 30.490444 17.603665 2.263213 -Pt 1.385929 20.004165 2.263213 -Pt 0.000000 22.404665 2.263213 -Pt 4.157788 20.004165 2.263213 -Pt 2.771859 22.404665 2.263213 -Pt 6.929646 20.004165 2.263213 -Pt 5.543717 22.404665 2.263213 -Pt 9.701505 20.004165 2.263213 -Pt 8.315576 22.404665 2.263213 -Pt 12.473363 20.004165 2.263213 -Pt 11.087434 22.404665 2.263213 -Pt 15.245222 20.004165 2.263213 -Pt 13.859293 22.404665 2.263213 -Pt 18.017080 20.004165 2.263213 -Pt 16.631151 22.404665 2.263213 -Pt 20.788939 20.004165 2.263213 -Pt 19.403010 22.404665 2.263213 -Pt 23.560798 20.004165 2.263213 -Pt 22.174868 22.404665 2.263213 -Pt 26.332656 20.004165 2.263213 -Pt 24.946727 22.404665 2.263213 -Pt 29.104515 20.004165 2.263213 -Pt 27.718585 22.404665 2.263213 -Pt 31.876373 20.004165 2.263213 -Pt 30.490444 22.404665 2.263213 -Pt 1.385929 24.805165 2.263213 -Pt 0.000000 27.205664 2.263213 -Pt 4.157788 24.805165 2.263213 -Pt 2.771859 27.205664 2.263213 -Pt 6.929646 24.805165 2.263213 -Pt 5.543717 27.205664 2.263213 -Pt 9.701505 24.805165 2.263213 -Pt 8.315576 27.205664 2.263213 -Pt 12.473363 24.805165 2.263213 -Pt 11.087434 27.205664 2.263213 -Pt 15.245222 24.805165 2.263213 -Pt 13.859293 27.205664 2.263213 -Pt 18.017080 24.805165 2.263213 -Pt 16.631151 27.205664 2.263213 -Pt 20.788939 24.805165 2.263213 -Pt 19.403010 27.205664 2.263213 -Pt 23.560798 24.805165 2.263213 -Pt 22.174868 27.205664 2.263213 -Pt 26.332656 24.805165 2.263213 -Pt 24.946727 27.205664 2.263213 -Pt 29.104515 24.805165 2.263213 -Pt 27.718585 27.205664 2.263213 -Pt 31.876373 24.805165 2.263213 -Pt 30.490444 27.205664 2.263213 -Pt 0.000000 1.600333 4.526426 -Pt 1.385929 -0.800167 4.526426 -Pt 2.771859 1.600333 4.526426 -Pt 4.157788 -0.800167 4.526426 -Pt 5.543717 1.600333 4.526426 -Pt 6.929646 -0.800167 4.526426 -Pt 8.315576 1.600333 4.526426 -Pt 9.701505 -0.800167 4.526426 -Pt 11.087434 1.600333 4.526426 -Pt 12.473363 -0.800167 4.526426 -Pt 13.859293 1.600333 4.526426 -Pt 15.245222 -0.800167 4.526426 -Pt 16.631151 1.600333 4.526426 -Pt 18.017080 -0.800167 4.526426 -Pt 19.403010 1.600333 4.526426 -Pt 20.788939 -0.800167 4.526426 -Pt 22.174868 1.600333 4.526426 -Pt 23.560798 -0.800167 4.526426 -Pt 24.946727 1.600333 4.526426 -Pt 26.332656 -0.800167 4.526426 -Pt 27.718585 1.600333 4.526426 -Pt 29.104515 -0.800167 4.526426 -Pt 30.490444 1.600333 4.526426 -Pt 31.876373 -0.800167 4.526426 -Pt 0.000000 6.401333 4.526426 -Pt 1.385929 4.000833 4.526426 -Pt 2.771859 6.401333 4.526426 -Pt 4.157788 4.000833 4.526426 -Pt 5.543717 6.401333 4.526426 -Pt 6.929646 4.000833 4.526426 -Pt 8.315576 6.401333 4.526426 -Pt 9.701505 4.000833 4.526426 -Pt 11.087434 6.401333 4.526426 -Pt 12.473363 4.000833 4.526426 -Pt 13.859293 6.401333 4.526426 -Pt 15.245222 4.000833 4.526426 -Pt 16.631151 6.401333 4.526426 -Pt 18.017080 4.000833 4.526426 -Pt 19.403010 6.401333 4.526426 -Pt 20.788939 4.000833 4.526426 -Pt 22.174868 6.401333 4.526426 -Pt 23.560798 4.000833 4.526426 -Pt 24.946727 6.401333 4.526426 -Pt 26.332656 4.000833 4.526426 -Pt 27.718585 6.401333 4.526426 -Pt 29.104515 4.000833 4.526426 -Pt 30.490444 6.401333 4.526426 -Pt 31.876373 4.000833 4.526426 -Pt 0.000000 11.202332 4.526426 -Pt 1.385929 8.801833 4.526426 -Pt 2.771859 11.202332 4.526426 -Pt 4.157788 8.801833 4.526426 -Pt 5.543717 11.202332 4.526426 -Pt 6.929646 8.801833 4.526426 -Pt 8.315576 11.202332 4.526426 -Pt 9.701505 8.801833 4.526426 -Pt 11.087434 11.202332 4.526426 -Pt 12.473363 8.801833 4.526426 -Pt 13.859293 11.202332 4.526426 -Pt 15.245222 8.801833 4.526426 -Pt 16.631151 11.202332 4.526426 -Pt 18.017080 8.801833 4.526426 -Pt 19.403010 11.202332 4.526426 -Pt 20.788939 8.801833 4.526426 -Pt 22.174868 11.202332 4.526426 -Pt 23.560798 8.801833 4.526426 -Pt 24.946727 11.202332 4.526426 -Pt 26.332656 8.801833 4.526426 -Pt 27.718585 11.202332 4.526426 -Pt 29.104515 8.801833 4.526426 -Pt 30.490444 11.202332 4.526426 -Pt 31.876373 8.801833 4.526426 -Pt 0.000000 16.003332 4.526426 -Pt 1.385929 13.602832 4.526426 -Pt 2.771859 16.003332 4.526426 -Pt 4.157788 13.602832 4.526426 -Pt 5.543717 16.003332 4.526426 -Pt 6.929646 13.602832 4.526426 -Pt 8.315576 16.003332 4.526426 -Pt 9.701505 13.602832 4.526426 -Pt 11.087434 16.003332 4.526426 -Pt 12.473363 13.602832 4.526426 -Pt 13.859293 16.003332 4.526426 -Pt 15.245222 13.602832 4.526426 -Pt 16.631151 16.003332 4.526426 -Pt 18.017080 13.602832 4.526426 -Pt 19.403010 16.003332 4.526426 -Pt 20.788939 13.602832 4.526426 -Pt 22.174868 16.003332 4.526426 -Pt 23.560798 13.602832 4.526426 -Pt 24.946727 16.003332 4.526426 -Pt 26.332656 13.602832 4.526426 -Pt 27.718585 16.003332 4.526426 -Pt 29.104515 13.602832 4.526426 -Pt 30.490444 16.003332 4.526426 -Pt 31.876373 13.602832 4.526426 -Pt 0.000000 20.804332 4.526426 -Pt 1.385929 18.403832 4.526426 -Pt 2.771859 20.804332 4.526426 -Pt 4.157788 18.403832 4.526426 -Pt 5.543717 20.804332 4.526426 -Pt 6.929646 18.403832 4.526426 -Pt 8.315576 20.804332 4.526426 -Pt 9.701505 18.403832 4.526426 -Pt 11.087434 20.804332 4.526426 -Pt 12.473363 18.403832 4.526426 -Pt 13.859293 20.804332 4.526426 -Pt 15.245222 18.403832 4.526426 -Pt 16.631151 20.804332 4.526426 -Pt 18.017080 18.403832 4.526426 -Pt 19.403010 20.804332 4.526426 -Pt 20.788939 18.403832 4.526426 -Pt 22.174868 20.804332 4.526426 -Pt 23.560798 18.403832 4.526426 -Pt 24.946727 20.804332 4.526426 -Pt 26.332656 18.403832 4.526426 -Pt 27.718585 20.804332 4.526426 -Pt 29.104515 18.403832 4.526426 -Pt 30.490444 20.804332 4.526426 -Pt 31.876373 18.403832 4.526426 -Pt 0.000000 25.605331 4.526426 -Pt 1.385929 23.204831 4.526426 -Pt 2.771859 25.605331 4.526426 -Pt 4.157788 23.204831 4.526426 -Pt 5.543717 25.605331 4.526426 -Pt 6.929646 23.204831 4.526426 -Pt 8.315576 25.605331 4.526426 -Pt 9.701505 23.204831 4.526426 -Pt 11.087434 25.605331 4.526426 -Pt 12.473363 23.204831 4.526426 -Pt 13.859293 25.605331 4.526426 -Pt 15.245222 23.204831 4.526426 -Pt 16.631151 25.605331 4.526426 -Pt 18.017080 23.204831 4.526426 -Pt 19.403010 25.605331 4.526426 -Pt 20.788939 23.204831 4.526426 -Pt 22.174868 25.605331 4.526426 -Pt 23.560798 23.204831 4.526426 -Pt 24.946727 25.605331 4.526426 -Pt 26.332656 23.204831 4.526426 -Pt 27.718585 25.605331 4.526426 -Pt 29.104515 23.204831 4.526426 -Pt 30.490444 25.605331 4.526426 -Pt 31.876373 23.204831 4.526426 -O 16.631000 14.403000 6.926426 -H 17.418586 13.871767 6.926426 -H 15.867622 13.837532 6.926426 + Pt 0.000000 0.000000 0.000000 + Pt 1.385929 2.400500 0.000000 + Pt 2.771859 0.000000 0.000000 + Pt 4.157788 2.400500 0.000000 + Pt 5.543717 0.000000 0.000000 + Pt 6.929646 2.400500 0.000000 + Pt 8.315576 0.000000 0.000000 + Pt 9.701505 2.400500 0.000000 + Pt 11.087434 0.000000 0.000000 + Pt 12.473363 2.400500 0.000000 + Pt 13.859293 0.000000 0.000000 + Pt 15.245222 2.400500 0.000000 + Pt 16.631151 0.000000 0.000000 + Pt 18.017080 2.400500 0.000000 + Pt 19.403010 0.000000 0.000000 + Pt 20.788939 2.400500 0.000000 + Pt 22.174868 0.000000 0.000000 + Pt 23.560798 2.400500 0.000000 + Pt 24.946727 0.000000 0.000000 + Pt 26.332656 2.400500 0.000000 + Pt 27.718585 0.000000 0.000000 + Pt 29.104515 2.400500 0.000000 + Pt 30.490444 0.000000 0.000000 + Pt 31.876373 2.400500 0.000000 + Pt 0.000000 4.801000 0.000000 + Pt 1.385929 7.201499 0.000000 + Pt 2.771859 4.801000 0.000000 + Pt 4.157788 7.201499 0.000000 + Pt 5.543717 4.801000 0.000000 + Pt 6.929646 7.201499 0.000000 + Pt 8.315576 4.801000 0.000000 + Pt 9.701505 7.201499 0.000000 + Pt 11.087434 4.801000 0.000000 + Pt 12.473363 7.201499 0.000000 + Pt 13.859293 4.801000 0.000000 + Pt 15.245222 7.201499 0.000000 + Pt 16.631151 4.801000 0.000000 + Pt 18.017080 7.201499 0.000000 + Pt 19.403010 4.801000 0.000000 + Pt 20.788939 7.201499 0.000000 + Pt 22.174868 4.801000 0.000000 + Pt 23.560798 7.201499 0.000000 + Pt 24.946727 4.801000 0.000000 + Pt 26.332656 7.201499 0.000000 + Pt 27.718585 4.801000 0.000000 + Pt 29.104515 7.201499 0.000000 + Pt 30.490444 4.801000 0.000000 + Pt 31.876373 7.201499 0.000000 + Pt 0.000000 9.601999 0.000000 + Pt 1.385929 12.002499 0.000000 + Pt 2.771859 9.601999 0.000000 + Pt 4.157788 12.002499 0.000000 + Pt 5.543717 9.601999 0.000000 + Pt 6.929646 12.002499 0.000000 + Pt 8.315576 9.601999 0.000000 + Pt 9.701505 12.002499 0.000000 + Pt 11.087434 9.601999 0.000000 + Pt 12.473363 12.002499 0.000000 + Pt 13.859293 9.601999 0.000000 + Pt 15.245222 12.002499 0.000000 + Pt 16.631151 9.601999 0.000000 + Pt 18.017080 12.002499 0.000000 + Pt 19.403010 9.601999 0.000000 + Pt 20.788939 12.002499 0.000000 + Pt 22.174868 9.601999 0.000000 + Pt 23.560798 12.002499 0.000000 + Pt 24.946727 9.601999 0.000000 + Pt 26.332656 12.002499 0.000000 + Pt 27.718585 9.601999 0.000000 + Pt 29.104515 12.002499 0.000000 + Pt 30.490444 9.601999 0.000000 + Pt 31.876373 12.002499 0.000000 + Pt 0.000000 14.402999 0.000000 + Pt 1.385929 16.803499 0.000000 + Pt 2.771859 14.402999 0.000000 + Pt 4.157788 16.803499 0.000000 + Pt 5.543717 14.402999 0.000000 + Pt 6.929646 16.803499 0.000000 + Pt 8.315576 14.402999 0.000000 + Pt 9.701505 16.803499 0.000000 + Pt 11.087434 14.402999 0.000000 + Pt 12.473363 16.803499 0.000000 + Pt 13.859293 14.402999 0.000000 + Pt 15.245222 16.803499 0.000000 + Pt 16.631151 14.402999 0.000000 + Pt 18.017080 16.803499 0.000000 + Pt 19.403010 14.402999 0.000000 + Pt 20.788939 16.803499 0.000000 + Pt 22.174868 14.402999 0.000000 + Pt 23.560798 16.803499 0.000000 + Pt 24.946727 14.402999 0.000000 + Pt 26.332656 16.803499 0.000000 + Pt 27.718585 14.402999 0.000000 + Pt 29.104515 16.803499 0.000000 + Pt 30.490444 14.402999 0.000000 + Pt 31.876373 16.803499 0.000000 + Pt 0.000000 19.203998 0.000000 + Pt 1.385929 21.604498 0.000000 + Pt 2.771859 19.203998 0.000000 + Pt 4.157788 21.604498 0.000000 + Pt 5.543717 19.203998 0.000000 + Pt 6.929646 21.604498 0.000000 + Pt 8.315576 19.203998 0.000000 + Pt 9.701505 21.604498 0.000000 + Pt 11.087434 19.203998 0.000000 + Pt 12.473363 21.604498 0.000000 + Pt 13.859293 19.203998 0.000000 + Pt 15.245222 21.604498 0.000000 + Pt 16.631151 19.203998 0.000000 + Pt 18.017080 21.604498 0.000000 + Pt 19.403010 19.203998 0.000000 + Pt 20.788939 21.604498 0.000000 + Pt 22.174868 19.203998 0.000000 + Pt 23.560798 21.604498 0.000000 + Pt 24.946727 19.203998 0.000000 + Pt 26.332656 21.604498 0.000000 + Pt 27.718585 19.203998 0.000000 + Pt 29.104515 21.604498 0.000000 + Pt 30.490444 19.203998 0.000000 + Pt 31.876373 21.604498 0.000000 + Pt 0.000000 24.004998 0.000000 + Pt 1.385929 26.405498 0.000000 + Pt 2.771859 24.004998 0.000000 + Pt 4.157788 26.405498 0.000000 + Pt 5.543717 24.004998 0.000000 + Pt 6.929646 26.405498 0.000000 + Pt 8.315576 24.004998 0.000000 + Pt 9.701505 26.405498 0.000000 + Pt 11.087434 24.004998 0.000000 + Pt 12.473363 26.405498 0.000000 + Pt 13.859293 24.004998 0.000000 + Pt 15.245222 26.405498 0.000000 + Pt 16.631151 24.004998 0.000000 + Pt 18.017080 26.405498 0.000000 + Pt 19.403010 24.004998 0.000000 + Pt 20.788939 26.405498 0.000000 + Pt 22.174868 24.004998 0.000000 + Pt 23.560798 26.405498 0.000000 + Pt 24.946727 24.004998 0.000000 + Pt 26.332656 26.405498 0.000000 + Pt 27.718585 24.004998 0.000000 + Pt 29.104515 26.405498 0.000000 + Pt 30.490444 24.004998 0.000000 + Pt 31.876373 26.405498 0.000000 + Pt 1.385929 0.800167 2.263213 + Pt 0.000000 3.200666 2.263213 + Pt 4.157788 0.800167 2.263213 + Pt 2.771859 3.200666 2.263213 + Pt 6.929646 0.800167 2.263213 + Pt 5.543717 3.200666 2.263213 + Pt 9.701505 0.800167 2.263213 + Pt 8.315576 3.200666 2.263213 + Pt 12.473363 0.800167 2.263213 + Pt 11.087434 3.200666 2.263213 + Pt 15.245222 0.800167 2.263213 + Pt 13.859293 3.200666 2.263213 + Pt 18.017080 0.800167 2.263213 + Pt 16.631151 3.200666 2.263213 + Pt 20.788939 0.800167 2.263213 + Pt 19.403010 3.200666 2.263213 + Pt 23.560798 0.800167 2.263213 + Pt 22.174868 3.200666 2.263213 + Pt 26.332656 0.800167 2.263213 + Pt 24.946727 3.200666 2.263213 + Pt 29.104515 0.800167 2.263213 + Pt 27.718585 3.200666 2.263213 + Pt 31.876373 0.800167 2.263213 + Pt 30.490444 3.200666 2.263213 + Pt 1.385929 5.601166 2.263213 + Pt 0.000000 8.001666 2.263213 + Pt 4.157788 5.601166 2.263213 + Pt 2.771859 8.001666 2.263213 + Pt 6.929646 5.601166 2.263213 + Pt 5.543717 8.001666 2.263213 + Pt 9.701505 5.601166 2.263213 + Pt 8.315576 8.001666 2.263213 + Pt 12.473363 5.601166 2.263213 + Pt 11.087434 8.001666 2.263213 + Pt 15.245222 5.601166 2.263213 + Pt 13.859293 8.001666 2.263213 + Pt 18.017080 5.601166 2.263213 + Pt 16.631151 8.001666 2.263213 + Pt 20.788939 5.601166 2.263213 + Pt 19.403010 8.001666 2.263213 + Pt 23.560798 5.601166 2.263213 + Pt 22.174868 8.001666 2.263213 + Pt 26.332656 5.601166 2.263213 + Pt 24.946727 8.001666 2.263213 + Pt 29.104515 5.601166 2.263213 + Pt 27.718585 8.001666 2.263213 + Pt 31.876373 5.601166 2.263213 + Pt 30.490444 8.001666 2.263213 + Pt 1.385929 10.402166 2.263213 + Pt 0.000000 12.802666 2.263213 + Pt 4.157788 10.402166 2.263213 + Pt 2.771859 12.802666 2.263213 + Pt 6.929646 10.402166 2.263213 + Pt 5.543717 12.802666 2.263213 + Pt 9.701505 10.402166 2.263213 + Pt 8.315576 12.802666 2.263213 + Pt 12.473363 10.402166 2.263213 + Pt 11.087434 12.802666 2.263213 + Pt 15.245222 10.402166 2.263213 + Pt 13.859293 12.802666 2.263213 + Pt 18.017080 10.402166 2.263213 + Pt 16.631151 12.802666 2.263213 + Pt 20.788939 10.402166 2.263213 + Pt 19.403010 12.802666 2.263213 + Pt 23.560798 10.402166 2.263213 + Pt 22.174868 12.802666 2.263213 + Pt 26.332656 10.402166 2.263213 + Pt 24.946727 12.802666 2.263213 + Pt 29.104515 10.402166 2.263213 + Pt 27.718585 12.802666 2.263213 + Pt 31.876373 10.402166 2.263213 + Pt 30.490444 12.802666 2.263213 + Pt 1.385929 15.203165 2.263213 + Pt 0.000000 17.603665 2.263213 + Pt 4.157788 15.203165 2.263213 + Pt 2.771859 17.603665 2.263213 + Pt 6.929646 15.203165 2.263213 + Pt 5.543717 17.603665 2.263213 + Pt 9.701505 15.203165 2.263213 + Pt 8.315576 17.603665 2.263213 + Pt 12.473363 15.203165 2.263213 + Pt 11.087434 17.603665 2.263213 + Pt 15.245222 15.203165 2.263213 + Pt 13.859293 17.603665 2.263213 + Pt 18.017080 15.203165 2.263213 + Pt 16.631151 17.603665 2.263213 + Pt 20.788939 15.203165 2.263213 + Pt 19.403010 17.603665 2.263213 + Pt 23.560798 15.203165 2.263213 + Pt 22.174868 17.603665 2.263213 + Pt 26.332656 15.203165 2.263213 + Pt 24.946727 17.603665 2.263213 + Pt 29.104515 15.203165 2.263213 + Pt 27.718585 17.603665 2.263213 + Pt 31.876373 15.203165 2.263213 + Pt 30.490444 17.603665 2.263213 + Pt 1.385929 20.004165 2.263213 + Pt 0.000000 22.404665 2.263213 + Pt 4.157788 20.004165 2.263213 + Pt 2.771859 22.404665 2.263213 + Pt 6.929646 20.004165 2.263213 + Pt 5.543717 22.404665 2.263213 + Pt 9.701505 20.004165 2.263213 + Pt 8.315576 22.404665 2.263213 + Pt 12.473363 20.004165 2.263213 + Pt 11.087434 22.404665 2.263213 + Pt 15.245222 20.004165 2.263213 + Pt 13.859293 22.404665 2.263213 + Pt 18.017080 20.004165 2.263213 + Pt 16.631151 22.404665 2.263213 + Pt 20.788939 20.004165 2.263213 + Pt 19.403010 22.404665 2.263213 + Pt 23.560798 20.004165 2.263213 + Pt 22.174868 22.404665 2.263213 + Pt 26.332656 20.004165 2.263213 + Pt 24.946727 22.404665 2.263213 + Pt 29.104515 20.004165 2.263213 + Pt 27.718585 22.404665 2.263213 + Pt 31.876373 20.004165 2.263213 + Pt 30.490444 22.404665 2.263213 + Pt 1.385929 24.805165 2.263213 + Pt 0.000000 27.205664 2.263213 + Pt 4.157788 24.805165 2.263213 + Pt 2.771859 27.205664 2.263213 + Pt 6.929646 24.805165 2.263213 + Pt 5.543717 27.205664 2.263213 + Pt 9.701505 24.805165 2.263213 + Pt 8.315576 27.205664 2.263213 + Pt 12.473363 24.805165 2.263213 + Pt 11.087434 27.205664 2.263213 + Pt 15.245222 24.805165 2.263213 + Pt 13.859293 27.205664 2.263213 + Pt 18.017080 24.805165 2.263213 + Pt 16.631151 27.205664 2.263213 + Pt 20.788939 24.805165 2.263213 + Pt 19.403010 27.205664 2.263213 + Pt 23.560798 24.805165 2.263213 + Pt 22.174868 27.205664 2.263213 + Pt 26.332656 24.805165 2.263213 + Pt 24.946727 27.205664 2.263213 + Pt 29.104515 24.805165 2.263213 + Pt 27.718585 27.205664 2.263213 + Pt 31.876373 24.805165 2.263213 + Pt 30.490444 27.205664 2.263213 + Pt 0.000000 1.600333 4.526426 + Pt 1.385929 -0.800167 4.526426 + Pt 2.771859 1.600333 4.526426 + Pt 4.157788 -0.800167 4.526426 + Pt 5.543717 1.600333 4.526426 + Pt 6.929646 -0.800167 4.526426 + Pt 8.315576 1.600333 4.526426 + Pt 9.701505 -0.800167 4.526426 + Pt 11.087434 1.600333 4.526426 + Pt 12.473363 -0.800167 4.526426 + Pt 13.859293 1.600333 4.526426 + Pt 15.245222 -0.800167 4.526426 + Pt 16.631151 1.600333 4.526426 + Pt 18.017080 -0.800167 4.526426 + Pt 19.403010 1.600333 4.526426 + Pt 20.788939 -0.800167 4.526426 + Pt 22.174868 1.600333 4.526426 + Pt 23.560798 -0.800167 4.526426 + Pt 24.946727 1.600333 4.526426 + Pt 26.332656 -0.800167 4.526426 + Pt 27.718585 1.600333 4.526426 + Pt 29.104515 -0.800167 4.526426 + Pt 30.490444 1.600333 4.526426 + Pt 31.876373 -0.800167 4.526426 + Pt 0.000000 6.401333 4.526426 + Pt 1.385929 4.000833 4.526426 + Pt 2.771859 6.401333 4.526426 + Pt 4.157788 4.000833 4.526426 + Pt 5.543717 6.401333 4.526426 + Pt 6.929646 4.000833 4.526426 + Pt 8.315576 6.401333 4.526426 + Pt 9.701505 4.000833 4.526426 + Pt 11.087434 6.401333 4.526426 + Pt 12.473363 4.000833 4.526426 + Pt 13.859293 6.401333 4.526426 + Pt 15.245222 4.000833 4.526426 + Pt 16.631151 6.401333 4.526426 + Pt 18.017080 4.000833 4.526426 + Pt 19.403010 6.401333 4.526426 + Pt 20.788939 4.000833 4.526426 + Pt 22.174868 6.401333 4.526426 + Pt 23.560798 4.000833 4.526426 + Pt 24.946727 6.401333 4.526426 + Pt 26.332656 4.000833 4.526426 + Pt 27.718585 6.401333 4.526426 + Pt 29.104515 4.000833 4.526426 + Pt 30.490444 6.401333 4.526426 + Pt 31.876373 4.000833 4.526426 + Pt 0.000000 11.202332 4.526426 + Pt 1.385929 8.801833 4.526426 + Pt 2.771859 11.202332 4.526426 + Pt 4.157788 8.801833 4.526426 + Pt 5.543717 11.202332 4.526426 + Pt 6.929646 8.801833 4.526426 + Pt 8.315576 11.202332 4.526426 + Pt 9.701505 8.801833 4.526426 + Pt 11.087434 11.202332 4.526426 + Pt 12.473363 8.801833 4.526426 + Pt 13.859293 11.202332 4.526426 + Pt 15.245222 8.801833 4.526426 + Pt 16.631151 11.202332 4.526426 + Pt 18.017080 8.801833 4.526426 + Pt 19.403010 11.202332 4.526426 + Pt 20.788939 8.801833 4.526426 + Pt 22.174868 11.202332 4.526426 + Pt 23.560798 8.801833 4.526426 + Pt 24.946727 11.202332 4.526426 + Pt 26.332656 8.801833 4.526426 + Pt 27.718585 11.202332 4.526426 + Pt 29.104515 8.801833 4.526426 + Pt 30.490444 11.202332 4.526426 + Pt 31.876373 8.801833 4.526426 + Pt 0.000000 16.003332 4.526426 + Pt 1.385929 13.602832 4.526426 + Pt 2.771859 16.003332 4.526426 + Pt 4.157788 13.602832 4.526426 + Pt 5.543717 16.003332 4.526426 + Pt 6.929646 13.602832 4.526426 + Pt 8.315576 16.003332 4.526426 + Pt 9.701505 13.602832 4.526426 + Pt 11.087434 16.003332 4.526426 + Pt 12.473363 13.602832 4.526426 + Pt 13.859293 16.003332 4.526426 + Pt 15.245222 13.602832 4.526426 + Pt 16.631151 16.003332 4.526426 + Pt 18.017080 13.602832 4.526426 + Pt 19.403010 16.003332 4.526426 + Pt 20.788939 13.602832 4.526426 + Pt 22.174868 16.003332 4.526426 + Pt 23.560798 13.602832 4.526426 + Pt 24.946727 16.003332 4.526426 + Pt 26.332656 13.602832 4.526426 + Pt 27.718585 16.003332 4.526426 + Pt 29.104515 13.602832 4.526426 + Pt 30.490444 16.003332 4.526426 + Pt 31.876373 13.602832 4.526426 + Pt 0.000000 20.804332 4.526426 + Pt 1.385929 18.403832 4.526426 + Pt 2.771859 20.804332 4.526426 + Pt 4.157788 18.403832 4.526426 + Pt 5.543717 20.804332 4.526426 + Pt 6.929646 18.403832 4.526426 + Pt 8.315576 20.804332 4.526426 + Pt 9.701505 18.403832 4.526426 + Pt 11.087434 20.804332 4.526426 + Pt 12.473363 18.403832 4.526426 + Pt 13.859293 20.804332 4.526426 + Pt 15.245222 18.403832 4.526426 + Pt 16.631151 20.804332 4.526426 + Pt 18.017080 18.403832 4.526426 + Pt 19.403010 20.804332 4.526426 + Pt 20.788939 18.403832 4.526426 + Pt 22.174868 20.804332 4.526426 + Pt 23.560798 18.403832 4.526426 + Pt 24.946727 20.804332 4.526426 + Pt 26.332656 18.403832 4.526426 + Pt 27.718585 20.804332 4.526426 + Pt 29.104515 18.403832 4.526426 + Pt 30.490444 20.804332 4.526426 + Pt 31.876373 18.403832 4.526426 + Pt 0.000000 25.605331 4.526426 + Pt 1.385929 23.204831 4.526426 + Pt 2.771859 25.605331 4.526426 + Pt 4.157788 23.204831 4.526426 + Pt 5.543717 25.605331 4.526426 + Pt 6.929646 23.204831 4.526426 + Pt 8.315576 25.605331 4.526426 + Pt 9.701505 23.204831 4.526426 + Pt 11.087434 25.605331 4.526426 + Pt 12.473363 23.204831 4.526426 + Pt 13.859293 25.605331 4.526426 + Pt 15.245222 23.204831 4.526426 + Pt 16.631151 25.605331 4.526426 + Pt 18.017080 23.204831 4.526426 + Pt 19.403010 25.605331 4.526426 + Pt 20.788939 23.204831 4.526426 + Pt 22.174868 25.605331 4.526426 + Pt 23.560798 23.204831 4.526426 + Pt 24.946727 25.605331 4.526426 + Pt 26.332656 23.204831 4.526426 + Pt 27.718585 25.605331 4.526426 + Pt 29.104515 23.204831 4.526426 + Pt 30.490444 25.605331 4.526426 + Pt 31.876373 23.204831 4.526426 + O 16.631000 14.403000 6.926426 + H 17.418586 13.871767 6.926426 + H 15.867622 13.837532 6.926426 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-6/siepmann_sprik_top.inp b/tests/Fist/regtest-6/siepmann_sprik_top.inp index 4f91439473..b4fa317e58 100644 --- a/tests/Fist/regtest-6/siepmann_sprik_top.inp +++ b/tests/Fist/regtest-6/siepmann_sprik_top.inp @@ -7,484 +7,483 @@ &MD ENSEMBLE NVE STEPS 5 - TIMESTEP 0.1 TEMPERATURE 4000.0 + TIMESTEP 0.1 &END MD &END MOTION &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 1 2 3 + FORCE_EVAL_ORDER 1 2 3 MULTIPLE_SUBSYS T -&END +&END MULTIPLE_FORCE_EVALS &FORCE_EVAL METHOD MIXED &MIXED GROUP_PARTITION 1 1 - # MIXING_TYPE LINEAR_COMBINATION - MIXING_TYPE GENMIX - &GENERIC - # X: Energy force_eval 2 - # Y: Energy force_eval 3 - MIXING_FUNCTION X+Y - VARIABLES X Y - &END - &PRINT - &DIPOLE OFF - &END - &END - &END + # MIXING_TYPE LINEAR_COMBINATION + MIXING_TYPE GENMIX + &GENERIC + # X: Energy force_eval 2 + # Y: Energy force_eval 3 + MIXING_FUNCTION X+Y + VARIABLES X Y + &END GENERIC + &PRINT + &DIPOLE OFF + &END DIPOLE + &END PRINT + &END MIXED + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 33.2623 28.8060 25.0 - ALPHA_BETA_GAMMA 90.0 90.0 90.0 + ABC 33.2623 28.8060 25.0 + ALPHA_BETA_GAMMA 90.0 90.0 90.0 &END CELL &COORD -Pt 0.000000 0.000000 0.000000 -Pt 1.385929 2.400500 0.000000 -Pt 2.771859 0.000000 0.000000 -Pt 4.157788 2.400500 0.000000 -Pt 5.543717 0.000000 0.000000 -Pt 6.929646 2.400500 0.000000 -Pt 8.315576 0.000000 0.000000 -Pt 9.701505 2.400500 0.000000 -Pt 11.087434 0.000000 0.000000 -Pt 12.473363 2.400500 0.000000 -Pt 13.859293 0.000000 0.000000 -Pt 15.245222 2.400500 0.000000 -Pt 16.631151 0.000000 0.000000 -Pt 18.017080 2.400500 0.000000 -Pt 19.403010 0.000000 0.000000 -Pt 20.788939 2.400500 0.000000 -Pt 22.174868 0.000000 0.000000 -Pt 23.560798 2.400500 0.000000 -Pt 24.946727 0.000000 0.000000 -Pt 26.332656 2.400500 0.000000 -Pt 27.718585 0.000000 0.000000 -Pt 29.104515 2.400500 0.000000 -Pt 30.490444 0.000000 0.000000 -Pt 31.876373 2.400500 0.000000 -Pt 0.000000 4.801000 0.000000 -Pt 1.385929 7.201499 0.000000 -Pt 2.771859 4.801000 0.000000 -Pt 4.157788 7.201499 0.000000 -Pt 5.543717 4.801000 0.000000 -Pt 6.929646 7.201499 0.000000 -Pt 8.315576 4.801000 0.000000 -Pt 9.701505 7.201499 0.000000 -Pt 11.087434 4.801000 0.000000 -Pt 12.473363 7.201499 0.000000 -Pt 13.859293 4.801000 0.000000 -Pt 15.245222 7.201499 0.000000 -Pt 16.631151 4.801000 0.000000 -Pt 18.017080 7.201499 0.000000 -Pt 19.403010 4.801000 0.000000 -Pt 20.788939 7.201499 0.000000 -Pt 22.174868 4.801000 0.000000 -Pt 23.560798 7.201499 0.000000 -Pt 24.946727 4.801000 0.000000 -Pt 26.332656 7.201499 0.000000 -Pt 27.718585 4.801000 0.000000 -Pt 29.104515 7.201499 0.000000 -Pt 30.490444 4.801000 0.000000 -Pt 31.876373 7.201499 0.000000 -Pt 0.000000 9.601999 0.000000 -Pt 1.385929 12.002499 0.000000 -Pt 2.771859 9.601999 0.000000 -Pt 4.157788 12.002499 0.000000 -Pt 5.543717 9.601999 0.000000 -Pt 6.929646 12.002499 0.000000 -Pt 8.315576 9.601999 0.000000 -Pt 9.701505 12.002499 0.000000 -Pt 11.087434 9.601999 0.000000 -Pt 12.473363 12.002499 0.000000 -Pt 13.859293 9.601999 0.000000 -Pt 15.245222 12.002499 0.000000 -Pt 16.631151 9.601999 0.000000 -Pt 18.017080 12.002499 0.000000 -Pt 19.403010 9.601999 0.000000 -Pt 20.788939 12.002499 0.000000 -Pt 22.174868 9.601999 0.000000 -Pt 23.560798 12.002499 0.000000 -Pt 24.946727 9.601999 0.000000 -Pt 26.332656 12.002499 0.000000 -Pt 27.718585 9.601999 0.000000 -Pt 29.104515 12.002499 0.000000 -Pt 30.490444 9.601999 0.000000 -Pt 31.876373 12.002499 0.000000 -Pt 0.000000 14.402999 0.000000 -Pt 1.385929 16.803499 0.000000 -Pt 2.771859 14.402999 0.000000 -Pt 4.157788 16.803499 0.000000 -Pt 5.543717 14.402999 0.000000 -Pt 6.929646 16.803499 0.000000 -Pt 8.315576 14.402999 0.000000 -Pt 9.701505 16.803499 0.000000 -Pt 11.087434 14.402999 0.000000 -Pt 12.473363 16.803499 0.000000 -Pt 13.859293 14.402999 0.000000 -Pt 15.245222 16.803499 0.000000 -Pt 16.631151 14.402999 0.000000 -Pt 18.017080 16.803499 0.000000 -Pt 19.403010 14.402999 0.000000 -Pt 20.788939 16.803499 0.000000 -Pt 22.174868 14.402999 0.000000 -Pt 23.560798 16.803499 0.000000 -Pt 24.946727 14.402999 0.000000 -Pt 26.332656 16.803499 0.000000 -Pt 27.718585 14.402999 0.000000 -Pt 29.104515 16.803499 0.000000 -Pt 30.490444 14.402999 0.000000 -Pt 31.876373 16.803499 0.000000 -Pt 0.000000 19.203998 0.000000 -Pt 1.385929 21.604498 0.000000 -Pt 2.771859 19.203998 0.000000 -Pt 4.157788 21.604498 0.000000 -Pt 5.543717 19.203998 0.000000 -Pt 6.929646 21.604498 0.000000 -Pt 8.315576 19.203998 0.000000 -Pt 9.701505 21.604498 0.000000 -Pt 11.087434 19.203998 0.000000 -Pt 12.473363 21.604498 0.000000 -Pt 13.859293 19.203998 0.000000 -Pt 15.245222 21.604498 0.000000 -Pt 16.631151 19.203998 0.000000 -Pt 18.017080 21.604498 0.000000 -Pt 19.403010 19.203998 0.000000 -Pt 20.788939 21.604498 0.000000 -Pt 22.174868 19.203998 0.000000 -Pt 23.560798 21.604498 0.000000 -Pt 24.946727 19.203998 0.000000 -Pt 26.332656 21.604498 0.000000 -Pt 27.718585 19.203998 0.000000 -Pt 29.104515 21.604498 0.000000 -Pt 30.490444 19.203998 0.000000 -Pt 31.876373 21.604498 0.000000 -Pt 0.000000 24.004998 0.000000 -Pt 1.385929 26.405498 0.000000 -Pt 2.771859 24.004998 0.000000 -Pt 4.157788 26.405498 0.000000 -Pt 5.543717 24.004998 0.000000 -Pt 6.929646 26.405498 0.000000 -Pt 8.315576 24.004998 0.000000 -Pt 9.701505 26.405498 0.000000 -Pt 11.087434 24.004998 0.000000 -Pt 12.473363 26.405498 0.000000 -Pt 13.859293 24.004998 0.000000 -Pt 15.245222 26.405498 0.000000 -Pt 16.631151 24.004998 0.000000 -Pt 18.017080 26.405498 0.000000 -Pt 19.403010 24.004998 0.000000 -Pt 20.788939 26.405498 0.000000 -Pt 22.174868 24.004998 0.000000 -Pt 23.560798 26.405498 0.000000 -Pt 24.946727 24.004998 0.000000 -Pt 26.332656 26.405498 0.000000 -Pt 27.718585 24.004998 0.000000 -Pt 29.104515 26.405498 0.000000 -Pt 30.490444 24.004998 0.000000 -Pt 31.876373 26.405498 0.000000 -Pt 1.385929 0.800167 2.263213 -Pt 0.000000 3.200666 2.263213 -Pt 4.157788 0.800167 2.263213 -Pt 2.771859 3.200666 2.263213 -Pt 6.929646 0.800167 2.263213 -Pt 5.543717 3.200666 2.263213 -Pt 9.701505 0.800167 2.263213 -Pt 8.315576 3.200666 2.263213 -Pt 12.473363 0.800167 2.263213 -Pt 11.087434 3.200666 2.263213 -Pt 15.245222 0.800167 2.263213 -Pt 13.859293 3.200666 2.263213 -Pt 18.017080 0.800167 2.263213 -Pt 16.631151 3.200666 2.263213 -Pt 20.788939 0.800167 2.263213 -Pt 19.403010 3.200666 2.263213 -Pt 23.560798 0.800167 2.263213 -Pt 22.174868 3.200666 2.263213 -Pt 26.332656 0.800167 2.263213 -Pt 24.946727 3.200666 2.263213 -Pt 29.104515 0.800167 2.263213 -Pt 27.718585 3.200666 2.263213 -Pt 31.876373 0.800167 2.263213 -Pt 30.490444 3.200666 2.263213 -Pt 1.385929 5.601166 2.263213 -Pt 0.000000 8.001666 2.263213 -Pt 4.157788 5.601166 2.263213 -Pt 2.771859 8.001666 2.263213 -Pt 6.929646 5.601166 2.263213 -Pt 5.543717 8.001666 2.263213 -Pt 9.701505 5.601166 2.263213 -Pt 8.315576 8.001666 2.263213 -Pt 12.473363 5.601166 2.263213 -Pt 11.087434 8.001666 2.263213 -Pt 15.245222 5.601166 2.263213 -Pt 13.859293 8.001666 2.263213 -Pt 18.017080 5.601166 2.263213 -Pt 16.631151 8.001666 2.263213 -Pt 20.788939 5.601166 2.263213 -Pt 19.403010 8.001666 2.263213 -Pt 23.560798 5.601166 2.263213 -Pt 22.174868 8.001666 2.263213 -Pt 26.332656 5.601166 2.263213 -Pt 24.946727 8.001666 2.263213 -Pt 29.104515 5.601166 2.263213 -Pt 27.718585 8.001666 2.263213 -Pt 31.876373 5.601166 2.263213 -Pt 30.490444 8.001666 2.263213 -Pt 1.385929 10.402166 2.263213 -Pt 0.000000 12.802666 2.263213 -Pt 4.157788 10.402166 2.263213 -Pt 2.771859 12.802666 2.263213 -Pt 6.929646 10.402166 2.263213 -Pt 5.543717 12.802666 2.263213 -Pt 9.701505 10.402166 2.263213 -Pt 8.315576 12.802666 2.263213 -Pt 12.473363 10.402166 2.263213 -Pt 11.087434 12.802666 2.263213 -Pt 15.245222 10.402166 2.263213 -Pt 13.859293 12.802666 2.263213 -Pt 18.017080 10.402166 2.263213 -Pt 16.631151 12.802666 2.263213 -Pt 20.788939 10.402166 2.263213 -Pt 19.403010 12.802666 2.263213 -Pt 23.560798 10.402166 2.263213 -Pt 22.174868 12.802666 2.263213 -Pt 26.332656 10.402166 2.263213 -Pt 24.946727 12.802666 2.263213 -Pt 29.104515 10.402166 2.263213 -Pt 27.718585 12.802666 2.263213 -Pt 31.876373 10.402166 2.263213 -Pt 30.490444 12.802666 2.263213 -Pt 1.385929 15.203165 2.263213 -Pt 0.000000 17.603665 2.263213 -Pt 4.157788 15.203165 2.263213 -Pt 2.771859 17.603665 2.263213 -Pt 6.929646 15.203165 2.263213 -Pt 5.543717 17.603665 2.263213 -Pt 9.701505 15.203165 2.263213 -Pt 8.315576 17.603665 2.263213 -Pt 12.473363 15.203165 2.263213 -Pt 11.087434 17.603665 2.263213 -Pt 15.245222 15.203165 2.263213 -Pt 13.859293 17.603665 2.263213 -Pt 18.017080 15.203165 2.263213 -Pt 16.631151 17.603665 2.263213 -Pt 20.788939 15.203165 2.263213 -Pt 19.403010 17.603665 2.263213 -Pt 23.560798 15.203165 2.263213 -Pt 22.174868 17.603665 2.263213 -Pt 26.332656 15.203165 2.263213 -Pt 24.946727 17.603665 2.263213 -Pt 29.104515 15.203165 2.263213 -Pt 27.718585 17.603665 2.263213 -Pt 31.876373 15.203165 2.263213 -Pt 30.490444 17.603665 2.263213 -Pt 1.385929 20.004165 2.263213 -Pt 0.000000 22.404665 2.263213 -Pt 4.157788 20.004165 2.263213 -Pt 2.771859 22.404665 2.263213 -Pt 6.929646 20.004165 2.263213 -Pt 5.543717 22.404665 2.263213 -Pt 9.701505 20.004165 2.263213 -Pt 8.315576 22.404665 2.263213 -Pt 12.473363 20.004165 2.263213 -Pt 11.087434 22.404665 2.263213 -Pt 15.245222 20.004165 2.263213 -Pt 13.859293 22.404665 2.263213 -Pt 18.017080 20.004165 2.263213 -Pt 16.631151 22.404665 2.263213 -Pt 20.788939 20.004165 2.263213 -Pt 19.403010 22.404665 2.263213 -Pt 23.560798 20.004165 2.263213 -Pt 22.174868 22.404665 2.263213 -Pt 26.332656 20.004165 2.263213 -Pt 24.946727 22.404665 2.263213 -Pt 29.104515 20.004165 2.263213 -Pt 27.718585 22.404665 2.263213 -Pt 31.876373 20.004165 2.263213 -Pt 30.490444 22.404665 2.263213 -Pt 1.385929 24.805165 2.263213 -Pt 0.000000 27.205664 2.263213 -Pt 4.157788 24.805165 2.263213 -Pt 2.771859 27.205664 2.263213 -Pt 6.929646 24.805165 2.263213 -Pt 5.543717 27.205664 2.263213 -Pt 9.701505 24.805165 2.263213 -Pt 8.315576 27.205664 2.263213 -Pt 12.473363 24.805165 2.263213 -Pt 11.087434 27.205664 2.263213 -Pt 15.245222 24.805165 2.263213 -Pt 13.859293 27.205664 2.263213 -Pt 18.017080 24.805165 2.263213 -Pt 16.631151 27.205664 2.263213 -Pt 20.788939 24.805165 2.263213 -Pt 19.403010 27.205664 2.263213 -Pt 23.560798 24.805165 2.263213 -Pt 22.174868 27.205664 2.263213 -Pt 26.332656 24.805165 2.263213 -Pt 24.946727 27.205664 2.263213 -Pt 29.104515 24.805165 2.263213 -Pt 27.718585 27.205664 2.263213 -Pt 31.876373 24.805165 2.263213 -Pt 30.490444 27.205664 2.263213 -Pt 0.000000 1.600333 4.526426 -Pt 1.385929 -0.800167 4.526426 -Pt 2.771859 1.600333 4.526426 -Pt 4.157788 -0.800167 4.526426 -Pt 5.543717 1.600333 4.526426 -Pt 6.929646 -0.800167 4.526426 -Pt 8.315576 1.600333 4.526426 -Pt 9.701505 -0.800167 4.526426 -Pt 11.087434 1.600333 4.526426 -Pt 12.473363 -0.800167 4.526426 -Pt 13.859293 1.600333 4.526426 -Pt 15.245222 -0.800167 4.526426 -Pt 16.631151 1.600333 4.526426 -Pt 18.017080 -0.800167 4.526426 -Pt 19.403010 1.600333 4.526426 -Pt 20.788939 -0.800167 4.526426 -Pt 22.174868 1.600333 4.526426 -Pt 23.560798 -0.800167 4.526426 -Pt 24.946727 1.600333 4.526426 -Pt 26.332656 -0.800167 4.526426 -Pt 27.718585 1.600333 4.526426 -Pt 29.104515 -0.800167 4.526426 -Pt 30.490444 1.600333 4.526426 -Pt 31.876373 -0.800167 4.526426 -Pt 0.000000 6.401333 4.526426 -Pt 1.385929 4.000833 4.526426 -Pt 2.771859 6.401333 4.526426 -Pt 4.157788 4.000833 4.526426 -Pt 5.543717 6.401333 4.526426 -Pt 6.929646 4.000833 4.526426 -Pt 8.315576 6.401333 4.526426 -Pt 9.701505 4.000833 4.526426 -Pt 11.087434 6.401333 4.526426 -Pt 12.473363 4.000833 4.526426 -Pt 13.859293 6.401333 4.526426 -Pt 15.245222 4.000833 4.526426 -Pt 16.631151 6.401333 4.526426 -Pt 18.017080 4.000833 4.526426 -Pt 19.403010 6.401333 4.526426 -Pt 20.788939 4.000833 4.526426 -Pt 22.174868 6.401333 4.526426 -Pt 23.560798 4.000833 4.526426 -Pt 24.946727 6.401333 4.526426 -Pt 26.332656 4.000833 4.526426 -Pt 27.718585 6.401333 4.526426 -Pt 29.104515 4.000833 4.526426 -Pt 30.490444 6.401333 4.526426 -Pt 31.876373 4.000833 4.526426 -Pt 0.000000 11.202332 4.526426 -Pt 1.385929 8.801833 4.526426 -Pt 2.771859 11.202332 4.526426 -Pt 4.157788 8.801833 4.526426 -Pt 5.543717 11.202332 4.526426 -Pt 6.929646 8.801833 4.526426 -Pt 8.315576 11.202332 4.526426 -Pt 9.701505 8.801833 4.526426 -Pt 11.087434 11.202332 4.526426 -Pt 12.473363 8.801833 4.526426 -Pt 13.859293 11.202332 4.526426 -Pt 15.245222 8.801833 4.526426 -Pt 16.631151 11.202332 4.526426 -Pt 18.017080 8.801833 4.526426 -Pt 19.403010 11.202332 4.526426 -Pt 20.788939 8.801833 4.526426 -Pt 22.174868 11.202332 4.526426 -Pt 23.560798 8.801833 4.526426 -Pt 24.946727 11.202332 4.526426 -Pt 26.332656 8.801833 4.526426 -Pt 27.718585 11.202332 4.526426 -Pt 29.104515 8.801833 4.526426 -Pt 30.490444 11.202332 4.526426 -Pt 31.876373 8.801833 4.526426 -Pt 0.000000 16.003332 4.526426 -Pt 1.385929 13.602832 4.526426 -Pt 2.771859 16.003332 4.526426 -Pt 4.157788 13.602832 4.526426 -Pt 5.543717 16.003332 4.526426 -Pt 6.929646 13.602832 4.526426 -Pt 8.315576 16.003332 4.526426 -Pt 9.701505 13.602832 4.526426 -Pt 11.087434 16.003332 4.526426 -Pt 12.473363 13.602832 4.526426 -Pt 13.859293 16.003332 4.526426 -Pt 15.245222 13.602832 4.526426 -Pt 16.631151 16.003332 4.526426 -Pt 18.017080 13.602832 4.526426 -Pt 19.403010 16.003332 4.526426 -Pt 20.788939 13.602832 4.526426 -Pt 22.174868 16.003332 4.526426 -Pt 23.560798 13.602832 4.526426 -Pt 24.946727 16.003332 4.526426 -Pt 26.332656 13.602832 4.526426 -Pt 27.718585 16.003332 4.526426 -Pt 29.104515 13.602832 4.526426 -Pt 30.490444 16.003332 4.526426 -Pt 31.876373 13.602832 4.526426 -Pt 0.000000 20.804332 4.526426 -Pt 1.385929 18.403832 4.526426 -Pt 2.771859 20.804332 4.526426 -Pt 4.157788 18.403832 4.526426 -Pt 5.543717 20.804332 4.526426 -Pt 6.929646 18.403832 4.526426 -Pt 8.315576 20.804332 4.526426 -Pt 9.701505 18.403832 4.526426 -Pt 11.087434 20.804332 4.526426 -Pt 12.473363 18.403832 4.526426 -Pt 13.859293 20.804332 4.526426 -Pt 15.245222 18.403832 4.526426 -Pt 16.631151 20.804332 4.526426 -Pt 18.017080 18.403832 4.526426 -Pt 19.403010 20.804332 4.526426 -Pt 20.788939 18.403832 4.526426 -Pt 22.174868 20.804332 4.526426 -Pt 23.560798 18.403832 4.526426 -Pt 24.946727 20.804332 4.526426 -Pt 26.332656 18.403832 4.526426 -Pt 27.718585 20.804332 4.526426 -Pt 29.104515 18.403832 4.526426 -Pt 30.490444 20.804332 4.526426 -Pt 31.876373 18.403832 4.526426 -Pt 0.000000 25.605331 4.526426 -Pt 1.385929 23.204831 4.526426 -Pt 2.771859 25.605331 4.526426 -Pt 4.157788 23.204831 4.526426 -Pt 5.543717 25.605331 4.526426 -Pt 6.929646 23.204831 4.526426 -Pt 8.315576 25.605331 4.526426 -Pt 9.701505 23.204831 4.526426 -Pt 11.087434 25.605331 4.526426 -Pt 12.473363 23.204831 4.526426 -Pt 13.859293 25.605331 4.526426 -Pt 15.245222 23.204831 4.526426 -Pt 16.631151 25.605331 4.526426 -Pt 18.017080 23.204831 4.526426 -Pt 19.403010 25.605331 4.526426 -Pt 20.788939 23.204831 4.526426 -Pt 22.174868 25.605331 4.526426 -Pt 23.560798 23.204831 4.526426 -Pt 24.946727 25.605331 4.526426 -Pt 26.332656 23.204831 4.526426 -Pt 27.718585 25.605331 4.526426 -Pt 29.104515 23.204831 4.526426 -Pt 30.490444 25.605331 4.526426 -Pt 31.876373 23.204831 4.526426 -O 15.2452 13.6028 6.90643 -H 16.0328 13.0716 6.90643 -H 14.4818 13.0374 6.90643 + Pt 0.000000 0.000000 0.000000 + Pt 1.385929 2.400500 0.000000 + Pt 2.771859 0.000000 0.000000 + Pt 4.157788 2.400500 0.000000 + Pt 5.543717 0.000000 0.000000 + Pt 6.929646 2.400500 0.000000 + Pt 8.315576 0.000000 0.000000 + Pt 9.701505 2.400500 0.000000 + Pt 11.087434 0.000000 0.000000 + Pt 12.473363 2.400500 0.000000 + Pt 13.859293 0.000000 0.000000 + Pt 15.245222 2.400500 0.000000 + Pt 16.631151 0.000000 0.000000 + Pt 18.017080 2.400500 0.000000 + Pt 19.403010 0.000000 0.000000 + Pt 20.788939 2.400500 0.000000 + Pt 22.174868 0.000000 0.000000 + Pt 23.560798 2.400500 0.000000 + Pt 24.946727 0.000000 0.000000 + Pt 26.332656 2.400500 0.000000 + Pt 27.718585 0.000000 0.000000 + Pt 29.104515 2.400500 0.000000 + Pt 30.490444 0.000000 0.000000 + Pt 31.876373 2.400500 0.000000 + Pt 0.000000 4.801000 0.000000 + Pt 1.385929 7.201499 0.000000 + Pt 2.771859 4.801000 0.000000 + Pt 4.157788 7.201499 0.000000 + Pt 5.543717 4.801000 0.000000 + Pt 6.929646 7.201499 0.000000 + Pt 8.315576 4.801000 0.000000 + Pt 9.701505 7.201499 0.000000 + Pt 11.087434 4.801000 0.000000 + Pt 12.473363 7.201499 0.000000 + Pt 13.859293 4.801000 0.000000 + Pt 15.245222 7.201499 0.000000 + Pt 16.631151 4.801000 0.000000 + Pt 18.017080 7.201499 0.000000 + Pt 19.403010 4.801000 0.000000 + Pt 20.788939 7.201499 0.000000 + Pt 22.174868 4.801000 0.000000 + Pt 23.560798 7.201499 0.000000 + Pt 24.946727 4.801000 0.000000 + Pt 26.332656 7.201499 0.000000 + Pt 27.718585 4.801000 0.000000 + Pt 29.104515 7.201499 0.000000 + Pt 30.490444 4.801000 0.000000 + Pt 31.876373 7.201499 0.000000 + Pt 0.000000 9.601999 0.000000 + Pt 1.385929 12.002499 0.000000 + Pt 2.771859 9.601999 0.000000 + Pt 4.157788 12.002499 0.000000 + Pt 5.543717 9.601999 0.000000 + Pt 6.929646 12.002499 0.000000 + Pt 8.315576 9.601999 0.000000 + Pt 9.701505 12.002499 0.000000 + Pt 11.087434 9.601999 0.000000 + Pt 12.473363 12.002499 0.000000 + Pt 13.859293 9.601999 0.000000 + Pt 15.245222 12.002499 0.000000 + Pt 16.631151 9.601999 0.000000 + Pt 18.017080 12.002499 0.000000 + Pt 19.403010 9.601999 0.000000 + Pt 20.788939 12.002499 0.000000 + Pt 22.174868 9.601999 0.000000 + Pt 23.560798 12.002499 0.000000 + Pt 24.946727 9.601999 0.000000 + Pt 26.332656 12.002499 0.000000 + Pt 27.718585 9.601999 0.000000 + Pt 29.104515 12.002499 0.000000 + Pt 30.490444 9.601999 0.000000 + Pt 31.876373 12.002499 0.000000 + Pt 0.000000 14.402999 0.000000 + Pt 1.385929 16.803499 0.000000 + Pt 2.771859 14.402999 0.000000 + Pt 4.157788 16.803499 0.000000 + Pt 5.543717 14.402999 0.000000 + Pt 6.929646 16.803499 0.000000 + Pt 8.315576 14.402999 0.000000 + Pt 9.701505 16.803499 0.000000 + Pt 11.087434 14.402999 0.000000 + Pt 12.473363 16.803499 0.000000 + Pt 13.859293 14.402999 0.000000 + Pt 15.245222 16.803499 0.000000 + Pt 16.631151 14.402999 0.000000 + Pt 18.017080 16.803499 0.000000 + Pt 19.403010 14.402999 0.000000 + Pt 20.788939 16.803499 0.000000 + Pt 22.174868 14.402999 0.000000 + Pt 23.560798 16.803499 0.000000 + Pt 24.946727 14.402999 0.000000 + Pt 26.332656 16.803499 0.000000 + Pt 27.718585 14.402999 0.000000 + Pt 29.104515 16.803499 0.000000 + Pt 30.490444 14.402999 0.000000 + Pt 31.876373 16.803499 0.000000 + Pt 0.000000 19.203998 0.000000 + Pt 1.385929 21.604498 0.000000 + Pt 2.771859 19.203998 0.000000 + Pt 4.157788 21.604498 0.000000 + Pt 5.543717 19.203998 0.000000 + Pt 6.929646 21.604498 0.000000 + Pt 8.315576 19.203998 0.000000 + Pt 9.701505 21.604498 0.000000 + Pt 11.087434 19.203998 0.000000 + Pt 12.473363 21.604498 0.000000 + Pt 13.859293 19.203998 0.000000 + Pt 15.245222 21.604498 0.000000 + Pt 16.631151 19.203998 0.000000 + Pt 18.017080 21.604498 0.000000 + Pt 19.403010 19.203998 0.000000 + Pt 20.788939 21.604498 0.000000 + Pt 22.174868 19.203998 0.000000 + Pt 23.560798 21.604498 0.000000 + Pt 24.946727 19.203998 0.000000 + Pt 26.332656 21.604498 0.000000 + Pt 27.718585 19.203998 0.000000 + Pt 29.104515 21.604498 0.000000 + Pt 30.490444 19.203998 0.000000 + Pt 31.876373 21.604498 0.000000 + Pt 0.000000 24.004998 0.000000 + Pt 1.385929 26.405498 0.000000 + Pt 2.771859 24.004998 0.000000 + Pt 4.157788 26.405498 0.000000 + Pt 5.543717 24.004998 0.000000 + Pt 6.929646 26.405498 0.000000 + Pt 8.315576 24.004998 0.000000 + Pt 9.701505 26.405498 0.000000 + Pt 11.087434 24.004998 0.000000 + Pt 12.473363 26.405498 0.000000 + Pt 13.859293 24.004998 0.000000 + Pt 15.245222 26.405498 0.000000 + Pt 16.631151 24.004998 0.000000 + Pt 18.017080 26.405498 0.000000 + Pt 19.403010 24.004998 0.000000 + Pt 20.788939 26.405498 0.000000 + Pt 22.174868 24.004998 0.000000 + Pt 23.560798 26.405498 0.000000 + Pt 24.946727 24.004998 0.000000 + Pt 26.332656 26.405498 0.000000 + Pt 27.718585 24.004998 0.000000 + Pt 29.104515 26.405498 0.000000 + Pt 30.490444 24.004998 0.000000 + Pt 31.876373 26.405498 0.000000 + Pt 1.385929 0.800167 2.263213 + Pt 0.000000 3.200666 2.263213 + Pt 4.157788 0.800167 2.263213 + Pt 2.771859 3.200666 2.263213 + Pt 6.929646 0.800167 2.263213 + Pt 5.543717 3.200666 2.263213 + Pt 9.701505 0.800167 2.263213 + Pt 8.315576 3.200666 2.263213 + Pt 12.473363 0.800167 2.263213 + Pt 11.087434 3.200666 2.263213 + Pt 15.245222 0.800167 2.263213 + Pt 13.859293 3.200666 2.263213 + Pt 18.017080 0.800167 2.263213 + Pt 16.631151 3.200666 2.263213 + Pt 20.788939 0.800167 2.263213 + Pt 19.403010 3.200666 2.263213 + Pt 23.560798 0.800167 2.263213 + Pt 22.174868 3.200666 2.263213 + Pt 26.332656 0.800167 2.263213 + Pt 24.946727 3.200666 2.263213 + Pt 29.104515 0.800167 2.263213 + Pt 27.718585 3.200666 2.263213 + Pt 31.876373 0.800167 2.263213 + Pt 30.490444 3.200666 2.263213 + Pt 1.385929 5.601166 2.263213 + Pt 0.000000 8.001666 2.263213 + Pt 4.157788 5.601166 2.263213 + Pt 2.771859 8.001666 2.263213 + Pt 6.929646 5.601166 2.263213 + Pt 5.543717 8.001666 2.263213 + Pt 9.701505 5.601166 2.263213 + Pt 8.315576 8.001666 2.263213 + Pt 12.473363 5.601166 2.263213 + Pt 11.087434 8.001666 2.263213 + Pt 15.245222 5.601166 2.263213 + Pt 13.859293 8.001666 2.263213 + Pt 18.017080 5.601166 2.263213 + Pt 16.631151 8.001666 2.263213 + Pt 20.788939 5.601166 2.263213 + Pt 19.403010 8.001666 2.263213 + Pt 23.560798 5.601166 2.263213 + Pt 22.174868 8.001666 2.263213 + Pt 26.332656 5.601166 2.263213 + Pt 24.946727 8.001666 2.263213 + Pt 29.104515 5.601166 2.263213 + Pt 27.718585 8.001666 2.263213 + Pt 31.876373 5.601166 2.263213 + Pt 30.490444 8.001666 2.263213 + Pt 1.385929 10.402166 2.263213 + Pt 0.000000 12.802666 2.263213 + Pt 4.157788 10.402166 2.263213 + Pt 2.771859 12.802666 2.263213 + Pt 6.929646 10.402166 2.263213 + Pt 5.543717 12.802666 2.263213 + Pt 9.701505 10.402166 2.263213 + Pt 8.315576 12.802666 2.263213 + Pt 12.473363 10.402166 2.263213 + Pt 11.087434 12.802666 2.263213 + Pt 15.245222 10.402166 2.263213 + Pt 13.859293 12.802666 2.263213 + Pt 18.017080 10.402166 2.263213 + Pt 16.631151 12.802666 2.263213 + Pt 20.788939 10.402166 2.263213 + Pt 19.403010 12.802666 2.263213 + Pt 23.560798 10.402166 2.263213 + Pt 22.174868 12.802666 2.263213 + Pt 26.332656 10.402166 2.263213 + Pt 24.946727 12.802666 2.263213 + Pt 29.104515 10.402166 2.263213 + Pt 27.718585 12.802666 2.263213 + Pt 31.876373 10.402166 2.263213 + Pt 30.490444 12.802666 2.263213 + Pt 1.385929 15.203165 2.263213 + Pt 0.000000 17.603665 2.263213 + Pt 4.157788 15.203165 2.263213 + Pt 2.771859 17.603665 2.263213 + Pt 6.929646 15.203165 2.263213 + Pt 5.543717 17.603665 2.263213 + Pt 9.701505 15.203165 2.263213 + Pt 8.315576 17.603665 2.263213 + Pt 12.473363 15.203165 2.263213 + Pt 11.087434 17.603665 2.263213 + Pt 15.245222 15.203165 2.263213 + Pt 13.859293 17.603665 2.263213 + Pt 18.017080 15.203165 2.263213 + Pt 16.631151 17.603665 2.263213 + Pt 20.788939 15.203165 2.263213 + Pt 19.403010 17.603665 2.263213 + Pt 23.560798 15.203165 2.263213 + Pt 22.174868 17.603665 2.263213 + Pt 26.332656 15.203165 2.263213 + Pt 24.946727 17.603665 2.263213 + Pt 29.104515 15.203165 2.263213 + Pt 27.718585 17.603665 2.263213 + Pt 31.876373 15.203165 2.263213 + Pt 30.490444 17.603665 2.263213 + Pt 1.385929 20.004165 2.263213 + Pt 0.000000 22.404665 2.263213 + Pt 4.157788 20.004165 2.263213 + Pt 2.771859 22.404665 2.263213 + Pt 6.929646 20.004165 2.263213 + Pt 5.543717 22.404665 2.263213 + Pt 9.701505 20.004165 2.263213 + Pt 8.315576 22.404665 2.263213 + Pt 12.473363 20.004165 2.263213 + Pt 11.087434 22.404665 2.263213 + Pt 15.245222 20.004165 2.263213 + Pt 13.859293 22.404665 2.263213 + Pt 18.017080 20.004165 2.263213 + Pt 16.631151 22.404665 2.263213 + Pt 20.788939 20.004165 2.263213 + Pt 19.403010 22.404665 2.263213 + Pt 23.560798 20.004165 2.263213 + Pt 22.174868 22.404665 2.263213 + Pt 26.332656 20.004165 2.263213 + Pt 24.946727 22.404665 2.263213 + Pt 29.104515 20.004165 2.263213 + Pt 27.718585 22.404665 2.263213 + Pt 31.876373 20.004165 2.263213 + Pt 30.490444 22.404665 2.263213 + Pt 1.385929 24.805165 2.263213 + Pt 0.000000 27.205664 2.263213 + Pt 4.157788 24.805165 2.263213 + Pt 2.771859 27.205664 2.263213 + Pt 6.929646 24.805165 2.263213 + Pt 5.543717 27.205664 2.263213 + Pt 9.701505 24.805165 2.263213 + Pt 8.315576 27.205664 2.263213 + Pt 12.473363 24.805165 2.263213 + Pt 11.087434 27.205664 2.263213 + Pt 15.245222 24.805165 2.263213 + Pt 13.859293 27.205664 2.263213 + Pt 18.017080 24.805165 2.263213 + Pt 16.631151 27.205664 2.263213 + Pt 20.788939 24.805165 2.263213 + Pt 19.403010 27.205664 2.263213 + Pt 23.560798 24.805165 2.263213 + Pt 22.174868 27.205664 2.263213 + Pt 26.332656 24.805165 2.263213 + Pt 24.946727 27.205664 2.263213 + Pt 29.104515 24.805165 2.263213 + Pt 27.718585 27.205664 2.263213 + Pt 31.876373 24.805165 2.263213 + Pt 30.490444 27.205664 2.263213 + Pt 0.000000 1.600333 4.526426 + Pt 1.385929 -0.800167 4.526426 + Pt 2.771859 1.600333 4.526426 + Pt 4.157788 -0.800167 4.526426 + Pt 5.543717 1.600333 4.526426 + Pt 6.929646 -0.800167 4.526426 + Pt 8.315576 1.600333 4.526426 + Pt 9.701505 -0.800167 4.526426 + Pt 11.087434 1.600333 4.526426 + Pt 12.473363 -0.800167 4.526426 + Pt 13.859293 1.600333 4.526426 + Pt 15.245222 -0.800167 4.526426 + Pt 16.631151 1.600333 4.526426 + Pt 18.017080 -0.800167 4.526426 + Pt 19.403010 1.600333 4.526426 + Pt 20.788939 -0.800167 4.526426 + Pt 22.174868 1.600333 4.526426 + Pt 23.560798 -0.800167 4.526426 + Pt 24.946727 1.600333 4.526426 + Pt 26.332656 -0.800167 4.526426 + Pt 27.718585 1.600333 4.526426 + Pt 29.104515 -0.800167 4.526426 + Pt 30.490444 1.600333 4.526426 + Pt 31.876373 -0.800167 4.526426 + Pt 0.000000 6.401333 4.526426 + Pt 1.385929 4.000833 4.526426 + Pt 2.771859 6.401333 4.526426 + Pt 4.157788 4.000833 4.526426 + Pt 5.543717 6.401333 4.526426 + Pt 6.929646 4.000833 4.526426 + Pt 8.315576 6.401333 4.526426 + Pt 9.701505 4.000833 4.526426 + Pt 11.087434 6.401333 4.526426 + Pt 12.473363 4.000833 4.526426 + Pt 13.859293 6.401333 4.526426 + Pt 15.245222 4.000833 4.526426 + Pt 16.631151 6.401333 4.526426 + Pt 18.017080 4.000833 4.526426 + Pt 19.403010 6.401333 4.526426 + Pt 20.788939 4.000833 4.526426 + Pt 22.174868 6.401333 4.526426 + Pt 23.560798 4.000833 4.526426 + Pt 24.946727 6.401333 4.526426 + Pt 26.332656 4.000833 4.526426 + Pt 27.718585 6.401333 4.526426 + Pt 29.104515 4.000833 4.526426 + Pt 30.490444 6.401333 4.526426 + Pt 31.876373 4.000833 4.526426 + Pt 0.000000 11.202332 4.526426 + Pt 1.385929 8.801833 4.526426 + Pt 2.771859 11.202332 4.526426 + Pt 4.157788 8.801833 4.526426 + Pt 5.543717 11.202332 4.526426 + Pt 6.929646 8.801833 4.526426 + Pt 8.315576 11.202332 4.526426 + Pt 9.701505 8.801833 4.526426 + Pt 11.087434 11.202332 4.526426 + Pt 12.473363 8.801833 4.526426 + Pt 13.859293 11.202332 4.526426 + Pt 15.245222 8.801833 4.526426 + Pt 16.631151 11.202332 4.526426 + Pt 18.017080 8.801833 4.526426 + Pt 19.403010 11.202332 4.526426 + Pt 20.788939 8.801833 4.526426 + Pt 22.174868 11.202332 4.526426 + Pt 23.560798 8.801833 4.526426 + Pt 24.946727 11.202332 4.526426 + Pt 26.332656 8.801833 4.526426 + Pt 27.718585 11.202332 4.526426 + Pt 29.104515 8.801833 4.526426 + Pt 30.490444 11.202332 4.526426 + Pt 31.876373 8.801833 4.526426 + Pt 0.000000 16.003332 4.526426 + Pt 1.385929 13.602832 4.526426 + Pt 2.771859 16.003332 4.526426 + Pt 4.157788 13.602832 4.526426 + Pt 5.543717 16.003332 4.526426 + Pt 6.929646 13.602832 4.526426 + Pt 8.315576 16.003332 4.526426 + Pt 9.701505 13.602832 4.526426 + Pt 11.087434 16.003332 4.526426 + Pt 12.473363 13.602832 4.526426 + Pt 13.859293 16.003332 4.526426 + Pt 15.245222 13.602832 4.526426 + Pt 16.631151 16.003332 4.526426 + Pt 18.017080 13.602832 4.526426 + Pt 19.403010 16.003332 4.526426 + Pt 20.788939 13.602832 4.526426 + Pt 22.174868 16.003332 4.526426 + Pt 23.560798 13.602832 4.526426 + Pt 24.946727 16.003332 4.526426 + Pt 26.332656 13.602832 4.526426 + Pt 27.718585 16.003332 4.526426 + Pt 29.104515 13.602832 4.526426 + Pt 30.490444 16.003332 4.526426 + Pt 31.876373 13.602832 4.526426 + Pt 0.000000 20.804332 4.526426 + Pt 1.385929 18.403832 4.526426 + Pt 2.771859 20.804332 4.526426 + Pt 4.157788 18.403832 4.526426 + Pt 5.543717 20.804332 4.526426 + Pt 6.929646 18.403832 4.526426 + Pt 8.315576 20.804332 4.526426 + Pt 9.701505 18.403832 4.526426 + Pt 11.087434 20.804332 4.526426 + Pt 12.473363 18.403832 4.526426 + Pt 13.859293 20.804332 4.526426 + Pt 15.245222 18.403832 4.526426 + Pt 16.631151 20.804332 4.526426 + Pt 18.017080 18.403832 4.526426 + Pt 19.403010 20.804332 4.526426 + Pt 20.788939 18.403832 4.526426 + Pt 22.174868 20.804332 4.526426 + Pt 23.560798 18.403832 4.526426 + Pt 24.946727 20.804332 4.526426 + Pt 26.332656 18.403832 4.526426 + Pt 27.718585 20.804332 4.526426 + Pt 29.104515 18.403832 4.526426 + Pt 30.490444 20.804332 4.526426 + Pt 31.876373 18.403832 4.526426 + Pt 0.000000 25.605331 4.526426 + Pt 1.385929 23.204831 4.526426 + Pt 2.771859 25.605331 4.526426 + Pt 4.157788 23.204831 4.526426 + Pt 5.543717 25.605331 4.526426 + Pt 6.929646 23.204831 4.526426 + Pt 8.315576 25.605331 4.526426 + Pt 9.701505 23.204831 4.526426 + Pt 11.087434 25.605331 4.526426 + Pt 12.473363 23.204831 4.526426 + Pt 13.859293 25.605331 4.526426 + Pt 15.245222 23.204831 4.526426 + Pt 16.631151 25.605331 4.526426 + Pt 18.017080 23.204831 4.526426 + Pt 19.403010 25.605331 4.526426 + Pt 20.788939 23.204831 4.526426 + Pt 22.174868 25.605331 4.526426 + Pt 23.560798 23.204831 4.526426 + Pt 24.946727 25.605331 4.526426 + Pt 26.332656 23.204831 4.526426 + Pt 27.718585 25.605331 4.526426 + Pt 29.104515 23.204831 4.526426 + Pt 30.490444 25.605331 4.526426 + Pt 31.876373 23.204831 4.526426 + O 15.2452 13.6028 6.90643 + H 16.0328 13.0716 6.90643 + H 14.4818 13.0374 6.90643 &END COORD &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL #GENPOT: T1+T2 part of Siepmann-Sprik potential - &FORCE_EVAL METHOD FIST &MM @@ -501,513 +500,505 @@ H 14.4818 13.0374 6.90643 ATOM O CHARGE 0 &END CHARGE - - &SPLINE - EPS_SPLINE 1.E-5 - #EMAX_SPLINE 2.0 - &END - - &NONBONDED - + &NONBONDED &GENPOT - atoms O Pt - FUNCTION A/r^alpha-C/r^6 - VARIABLES r - PARAMETERS A alpha C - VALUES 71059.888 11.0 29.48697 - RCUT 12 + ATOMS O Pt + FUNCTION A/r^alpha-C/r^6 + PARAMETERS A alpha C + RCUT 12 + VALUES 71059.888 11.0 29.48697 + VARIABLES r &END GENPOT - &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 0.0 - SIGMA 3.166 RCUT 12 + SIGMA 3.166 &END LENNARD-JONES &LENNARD-JONES - atoms Pt Pt + ATOMS Pt Pt EPSILON 0.0 - SIGMA 3.166 RCUT 12 + SIGMA 3.166 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.166 RCUT 12 + SIGMA 3.166 &END LENNARD-JONES &LENNARD-JONES - atoms H O + ATOMS H O EPSILON 0.0 - SIGMA 3.166 RCUT 12 + SIGMA 3.166 &END LENNARD-JONES &LENNARD-JONES - atoms H Pt + ATOMS H Pt EPSILON 0.0 - SIGMA 3.166 RCUT 12 + SIGMA 3.166 &END LENNARD-JONES - &END - + &END NONBONDED + &SPLINE + EPS_SPLINE 1.E-5 + #EMAX_SPLINE 2.0 + &END SPLINE &END FORCEFIELD - &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM - &SUBSYS &CELL - ABC [angstrom] 33.2623 28.8060 25.0 + ABC [angstrom] 33.2623 28.8060 25.0 PERIODIC XYZ &END CELL &COORD -Pt 0.000000 0.000000 0.000000 -Pt 1.385929 2.400500 0.000000 -Pt 2.771859 0.000000 0.000000 -Pt 4.157788 2.400500 0.000000 -Pt 5.543717 0.000000 0.000000 -Pt 6.929646 2.400500 0.000000 -Pt 8.315576 0.000000 0.000000 -Pt 9.701505 2.400500 0.000000 -Pt 11.087434 0.000000 0.000000 -Pt 12.473363 2.400500 0.000000 -Pt 13.859293 0.000000 0.000000 -Pt 15.245222 2.400500 0.000000 -Pt 16.631151 0.000000 0.000000 -Pt 18.017080 2.400500 0.000000 -Pt 19.403010 0.000000 0.000000 -Pt 20.788939 2.400500 0.000000 -Pt 22.174868 0.000000 0.000000 -Pt 23.560798 2.400500 0.000000 -Pt 24.946727 0.000000 0.000000 -Pt 26.332656 2.400500 0.000000 -Pt 27.718585 0.000000 0.000000 -Pt 29.104515 2.400500 0.000000 -Pt 30.490444 0.000000 0.000000 -Pt 31.876373 2.400500 0.000000 -Pt 0.000000 4.801000 0.000000 -Pt 1.385929 7.201499 0.000000 -Pt 2.771859 4.801000 0.000000 -Pt 4.157788 7.201499 0.000000 -Pt 5.543717 4.801000 0.000000 -Pt 6.929646 7.201499 0.000000 -Pt 8.315576 4.801000 0.000000 -Pt 9.701505 7.201499 0.000000 -Pt 11.087434 4.801000 0.000000 -Pt 12.473363 7.201499 0.000000 -Pt 13.859293 4.801000 0.000000 -Pt 15.245222 7.201499 0.000000 -Pt 16.631151 4.801000 0.000000 -Pt 18.017080 7.201499 0.000000 -Pt 19.403010 4.801000 0.000000 -Pt 20.788939 7.201499 0.000000 -Pt 22.174868 4.801000 0.000000 -Pt 23.560798 7.201499 0.000000 -Pt 24.946727 4.801000 0.000000 -Pt 26.332656 7.201499 0.000000 -Pt 27.718585 4.801000 0.000000 -Pt 29.104515 7.201499 0.000000 -Pt 30.490444 4.801000 0.000000 -Pt 31.876373 7.201499 0.000000 -Pt 0.000000 9.601999 0.000000 -Pt 1.385929 12.002499 0.000000 -Pt 2.771859 9.601999 0.000000 -Pt 4.157788 12.002499 0.000000 -Pt 5.543717 9.601999 0.000000 -Pt 6.929646 12.002499 0.000000 -Pt 8.315576 9.601999 0.000000 -Pt 9.701505 12.002499 0.000000 -Pt 11.087434 9.601999 0.000000 -Pt 12.473363 12.002499 0.000000 -Pt 13.859293 9.601999 0.000000 -Pt 15.245222 12.002499 0.000000 -Pt 16.631151 9.601999 0.000000 -Pt 18.017080 12.002499 0.000000 -Pt 19.403010 9.601999 0.000000 -Pt 20.788939 12.002499 0.000000 -Pt 22.174868 9.601999 0.000000 -Pt 23.560798 12.002499 0.000000 -Pt 24.946727 9.601999 0.000000 -Pt 26.332656 12.002499 0.000000 -Pt 27.718585 9.601999 0.000000 -Pt 29.104515 12.002499 0.000000 -Pt 30.490444 9.601999 0.000000 -Pt 31.876373 12.002499 0.000000 -Pt 0.000000 14.402999 0.000000 -Pt 1.385929 16.803499 0.000000 -Pt 2.771859 14.402999 0.000000 -Pt 4.157788 16.803499 0.000000 -Pt 5.543717 14.402999 0.000000 -Pt 6.929646 16.803499 0.000000 -Pt 8.315576 14.402999 0.000000 -Pt 9.701505 16.803499 0.000000 -Pt 11.087434 14.402999 0.000000 -Pt 12.473363 16.803499 0.000000 -Pt 13.859293 14.402999 0.000000 -Pt 15.245222 16.803499 0.000000 -Pt 16.631151 14.402999 0.000000 -Pt 18.017080 16.803499 0.000000 -Pt 19.403010 14.402999 0.000000 -Pt 20.788939 16.803499 0.000000 -Pt 22.174868 14.402999 0.000000 -Pt 23.560798 16.803499 0.000000 -Pt 24.946727 14.402999 0.000000 -Pt 26.332656 16.803499 0.000000 -Pt 27.718585 14.402999 0.000000 -Pt 29.104515 16.803499 0.000000 -Pt 30.490444 14.402999 0.000000 -Pt 31.876373 16.803499 0.000000 -Pt 0.000000 19.203998 0.000000 -Pt 1.385929 21.604498 0.000000 -Pt 2.771859 19.203998 0.000000 -Pt 4.157788 21.604498 0.000000 -Pt 5.543717 19.203998 0.000000 -Pt 6.929646 21.604498 0.000000 -Pt 8.315576 19.203998 0.000000 -Pt 9.701505 21.604498 0.000000 -Pt 11.087434 19.203998 0.000000 -Pt 12.473363 21.604498 0.000000 -Pt 13.859293 19.203998 0.000000 -Pt 15.245222 21.604498 0.000000 -Pt 16.631151 19.203998 0.000000 -Pt 18.017080 21.604498 0.000000 -Pt 19.403010 19.203998 0.000000 -Pt 20.788939 21.604498 0.000000 -Pt 22.174868 19.203998 0.000000 -Pt 23.560798 21.604498 0.000000 -Pt 24.946727 19.203998 0.000000 -Pt 26.332656 21.604498 0.000000 -Pt 27.718585 19.203998 0.000000 -Pt 29.104515 21.604498 0.000000 -Pt 30.490444 19.203998 0.000000 -Pt 31.876373 21.604498 0.000000 -Pt 0.000000 24.004998 0.000000 -Pt 1.385929 26.405498 0.000000 -Pt 2.771859 24.004998 0.000000 -Pt 4.157788 26.405498 0.000000 -Pt 5.543717 24.004998 0.000000 -Pt 6.929646 26.405498 0.000000 -Pt 8.315576 24.004998 0.000000 -Pt 9.701505 26.405498 0.000000 -Pt 11.087434 24.004998 0.000000 -Pt 12.473363 26.405498 0.000000 -Pt 13.859293 24.004998 0.000000 -Pt 15.245222 26.405498 0.000000 -Pt 16.631151 24.004998 0.000000 -Pt 18.017080 26.405498 0.000000 -Pt 19.403010 24.004998 0.000000 -Pt 20.788939 26.405498 0.000000 -Pt 22.174868 24.004998 0.000000 -Pt 23.560798 26.405498 0.000000 -Pt 24.946727 24.004998 0.000000 -Pt 26.332656 26.405498 0.000000 -Pt 27.718585 24.004998 0.000000 -Pt 29.104515 26.405498 0.000000 -Pt 30.490444 24.004998 0.000000 -Pt 31.876373 26.405498 0.000000 -Pt 1.385929 0.800167 2.263213 -Pt 0.000000 3.200666 2.263213 -Pt 4.157788 0.800167 2.263213 -Pt 2.771859 3.200666 2.263213 -Pt 6.929646 0.800167 2.263213 -Pt 5.543717 3.200666 2.263213 -Pt 9.701505 0.800167 2.263213 -Pt 8.315576 3.200666 2.263213 -Pt 12.473363 0.800167 2.263213 -Pt 11.087434 3.200666 2.263213 -Pt 15.245222 0.800167 2.263213 -Pt 13.859293 3.200666 2.263213 -Pt 18.017080 0.800167 2.263213 -Pt 16.631151 3.200666 2.263213 -Pt 20.788939 0.800167 2.263213 -Pt 19.403010 3.200666 2.263213 -Pt 23.560798 0.800167 2.263213 -Pt 22.174868 3.200666 2.263213 -Pt 26.332656 0.800167 2.263213 -Pt 24.946727 3.200666 2.263213 -Pt 29.104515 0.800167 2.263213 -Pt 27.718585 3.200666 2.263213 -Pt 31.876373 0.800167 2.263213 -Pt 30.490444 3.200666 2.263213 -Pt 1.385929 5.601166 2.263213 -Pt 0.000000 8.001666 2.263213 -Pt 4.157788 5.601166 2.263213 -Pt 2.771859 8.001666 2.263213 -Pt 6.929646 5.601166 2.263213 -Pt 5.543717 8.001666 2.263213 -Pt 9.701505 5.601166 2.263213 -Pt 8.315576 8.001666 2.263213 -Pt 12.473363 5.601166 2.263213 -Pt 11.087434 8.001666 2.263213 -Pt 15.245222 5.601166 2.263213 -Pt 13.859293 8.001666 2.263213 -Pt 18.017080 5.601166 2.263213 -Pt 16.631151 8.001666 2.263213 -Pt 20.788939 5.601166 2.263213 -Pt 19.403010 8.001666 2.263213 -Pt 23.560798 5.601166 2.263213 -Pt 22.174868 8.001666 2.263213 -Pt 26.332656 5.601166 2.263213 -Pt 24.946727 8.001666 2.263213 -Pt 29.104515 5.601166 2.263213 -Pt 27.718585 8.001666 2.263213 -Pt 31.876373 5.601166 2.263213 -Pt 30.490444 8.001666 2.263213 -Pt 1.385929 10.402166 2.263213 -Pt 0.000000 12.802666 2.263213 -Pt 4.157788 10.402166 2.263213 -Pt 2.771859 12.802666 2.263213 -Pt 6.929646 10.402166 2.263213 -Pt 5.543717 12.802666 2.263213 -Pt 9.701505 10.402166 2.263213 -Pt 8.315576 12.802666 2.263213 -Pt 12.473363 10.402166 2.263213 -Pt 11.087434 12.802666 2.263213 -Pt 15.245222 10.402166 2.263213 -Pt 13.859293 12.802666 2.263213 -Pt 18.017080 10.402166 2.263213 -Pt 16.631151 12.802666 2.263213 -Pt 20.788939 10.402166 2.263213 -Pt 19.403010 12.802666 2.263213 -Pt 23.560798 10.402166 2.263213 -Pt 22.174868 12.802666 2.263213 -Pt 26.332656 10.402166 2.263213 -Pt 24.946727 12.802666 2.263213 -Pt 29.104515 10.402166 2.263213 -Pt 27.718585 12.802666 2.263213 -Pt 31.876373 10.402166 2.263213 -Pt 30.490444 12.802666 2.263213 -Pt 1.385929 15.203165 2.263213 -Pt 0.000000 17.603665 2.263213 -Pt 4.157788 15.203165 2.263213 -Pt 2.771859 17.603665 2.263213 -Pt 6.929646 15.203165 2.263213 -Pt 5.543717 17.603665 2.263213 -Pt 9.701505 15.203165 2.263213 -Pt 8.315576 17.603665 2.263213 -Pt 12.473363 15.203165 2.263213 -Pt 11.087434 17.603665 2.263213 -Pt 15.245222 15.203165 2.263213 -Pt 13.859293 17.603665 2.263213 -Pt 18.017080 15.203165 2.263213 -Pt 16.631151 17.603665 2.263213 -Pt 20.788939 15.203165 2.263213 -Pt 19.403010 17.603665 2.263213 -Pt 23.560798 15.203165 2.263213 -Pt 22.174868 17.603665 2.263213 -Pt 26.332656 15.203165 2.263213 -Pt 24.946727 17.603665 2.263213 -Pt 29.104515 15.203165 2.263213 -Pt 27.718585 17.603665 2.263213 -Pt 31.876373 15.203165 2.263213 -Pt 30.490444 17.603665 2.263213 -Pt 1.385929 20.004165 2.263213 -Pt 0.000000 22.404665 2.263213 -Pt 4.157788 20.004165 2.263213 -Pt 2.771859 22.404665 2.263213 -Pt 6.929646 20.004165 2.263213 -Pt 5.543717 22.404665 2.263213 -Pt 9.701505 20.004165 2.263213 -Pt 8.315576 22.404665 2.263213 -Pt 12.473363 20.004165 2.263213 -Pt 11.087434 22.404665 2.263213 -Pt 15.245222 20.004165 2.263213 -Pt 13.859293 22.404665 2.263213 -Pt 18.017080 20.004165 2.263213 -Pt 16.631151 22.404665 2.263213 -Pt 20.788939 20.004165 2.263213 -Pt 19.403010 22.404665 2.263213 -Pt 23.560798 20.004165 2.263213 -Pt 22.174868 22.404665 2.263213 -Pt 26.332656 20.004165 2.263213 -Pt 24.946727 22.404665 2.263213 -Pt 29.104515 20.004165 2.263213 -Pt 27.718585 22.404665 2.263213 -Pt 31.876373 20.004165 2.263213 -Pt 30.490444 22.404665 2.263213 -Pt 1.385929 24.805165 2.263213 -Pt 0.000000 27.205664 2.263213 -Pt 4.157788 24.805165 2.263213 -Pt 2.771859 27.205664 2.263213 -Pt 6.929646 24.805165 2.263213 -Pt 5.543717 27.205664 2.263213 -Pt 9.701505 24.805165 2.263213 -Pt 8.315576 27.205664 2.263213 -Pt 12.473363 24.805165 2.263213 -Pt 11.087434 27.205664 2.263213 -Pt 15.245222 24.805165 2.263213 -Pt 13.859293 27.205664 2.263213 -Pt 18.017080 24.805165 2.263213 -Pt 16.631151 27.205664 2.263213 -Pt 20.788939 24.805165 2.263213 -Pt 19.403010 27.205664 2.263213 -Pt 23.560798 24.805165 2.263213 -Pt 22.174868 27.205664 2.263213 -Pt 26.332656 24.805165 2.263213 -Pt 24.946727 27.205664 2.263213 -Pt 29.104515 24.805165 2.263213 -Pt 27.718585 27.205664 2.263213 -Pt 31.876373 24.805165 2.263213 -Pt 30.490444 27.205664 2.263213 -Pt 0.000000 1.600333 4.526426 -Pt 1.385929 -0.800167 4.526426 -Pt 2.771859 1.600333 4.526426 -Pt 4.157788 -0.800167 4.526426 -Pt 5.543717 1.600333 4.526426 -Pt 6.929646 -0.800167 4.526426 -Pt 8.315576 1.600333 4.526426 -Pt 9.701505 -0.800167 4.526426 -Pt 11.087434 1.600333 4.526426 -Pt 12.473363 -0.800167 4.526426 -Pt 13.859293 1.600333 4.526426 -Pt 15.245222 -0.800167 4.526426 -Pt 16.631151 1.600333 4.526426 -Pt 18.017080 -0.800167 4.526426 -Pt 19.403010 1.600333 4.526426 -Pt 20.788939 -0.800167 4.526426 -Pt 22.174868 1.600333 4.526426 -Pt 23.560798 -0.800167 4.526426 -Pt 24.946727 1.600333 4.526426 -Pt 26.332656 -0.800167 4.526426 -Pt 27.718585 1.600333 4.526426 -Pt 29.104515 -0.800167 4.526426 -Pt 30.490444 1.600333 4.526426 -Pt 31.876373 -0.800167 4.526426 -Pt 0.000000 6.401333 4.526426 -Pt 1.385929 4.000833 4.526426 -Pt 2.771859 6.401333 4.526426 -Pt 4.157788 4.000833 4.526426 -Pt 5.543717 6.401333 4.526426 -Pt 6.929646 4.000833 4.526426 -Pt 8.315576 6.401333 4.526426 -Pt 9.701505 4.000833 4.526426 -Pt 11.087434 6.401333 4.526426 -Pt 12.473363 4.000833 4.526426 -Pt 13.859293 6.401333 4.526426 -Pt 15.245222 4.000833 4.526426 -Pt 16.631151 6.401333 4.526426 -Pt 18.017080 4.000833 4.526426 -Pt 19.403010 6.401333 4.526426 -Pt 20.788939 4.000833 4.526426 -Pt 22.174868 6.401333 4.526426 -Pt 23.560798 4.000833 4.526426 -Pt 24.946727 6.401333 4.526426 -Pt 26.332656 4.000833 4.526426 -Pt 27.718585 6.401333 4.526426 -Pt 29.104515 4.000833 4.526426 -Pt 30.490444 6.401333 4.526426 -Pt 31.876373 4.000833 4.526426 -Pt 0.000000 11.202332 4.526426 -Pt 1.385929 8.801833 4.526426 -Pt 2.771859 11.202332 4.526426 -Pt 4.157788 8.801833 4.526426 -Pt 5.543717 11.202332 4.526426 -Pt 6.929646 8.801833 4.526426 -Pt 8.315576 11.202332 4.526426 -Pt 9.701505 8.801833 4.526426 -Pt 11.087434 11.202332 4.526426 -Pt 12.473363 8.801833 4.526426 -Pt 13.859293 11.202332 4.526426 -Pt 15.245222 8.801833 4.526426 -Pt 16.631151 11.202332 4.526426 -Pt 18.017080 8.801833 4.526426 -Pt 19.403010 11.202332 4.526426 -Pt 20.788939 8.801833 4.526426 -Pt 22.174868 11.202332 4.526426 -Pt 23.560798 8.801833 4.526426 -Pt 24.946727 11.202332 4.526426 -Pt 26.332656 8.801833 4.526426 -Pt 27.718585 11.202332 4.526426 -Pt 29.104515 8.801833 4.526426 -Pt 30.490444 11.202332 4.526426 -Pt 31.876373 8.801833 4.526426 -Pt 0.000000 16.003332 4.526426 -Pt 1.385929 13.602832 4.526426 -Pt 2.771859 16.003332 4.526426 -Pt 4.157788 13.602832 4.526426 -Pt 5.543717 16.003332 4.526426 -Pt 6.929646 13.602832 4.526426 -Pt 8.315576 16.003332 4.526426 -Pt 9.701505 13.602832 4.526426 -Pt 11.087434 16.003332 4.526426 -Pt 12.473363 13.602832 4.526426 -Pt 13.859293 16.003332 4.526426 -Pt 15.245222 13.602832 4.526426 -Pt 16.631151 16.003332 4.526426 -Pt 18.017080 13.602832 4.526426 -Pt 19.403010 16.003332 4.526426 -Pt 20.788939 13.602832 4.526426 -Pt 22.174868 16.003332 4.526426 -Pt 23.560798 13.602832 4.526426 -Pt 24.946727 16.003332 4.526426 -Pt 26.332656 13.602832 4.526426 -Pt 27.718585 16.003332 4.526426 -Pt 29.104515 13.602832 4.526426 -Pt 30.490444 16.003332 4.526426 -Pt 31.876373 13.602832 4.526426 -Pt 0.000000 20.804332 4.526426 -Pt 1.385929 18.403832 4.526426 -Pt 2.771859 20.804332 4.526426 -Pt 4.157788 18.403832 4.526426 -Pt 5.543717 20.804332 4.526426 -Pt 6.929646 18.403832 4.526426 -Pt 8.315576 20.804332 4.526426 -Pt 9.701505 18.403832 4.526426 -Pt 11.087434 20.804332 4.526426 -Pt 12.473363 18.403832 4.526426 -Pt 13.859293 20.804332 4.526426 -Pt 15.245222 18.403832 4.526426 -Pt 16.631151 20.804332 4.526426 -Pt 18.017080 18.403832 4.526426 -Pt 19.403010 20.804332 4.526426 -Pt 20.788939 18.403832 4.526426 -Pt 22.174868 20.804332 4.526426 -Pt 23.560798 18.403832 4.526426 -Pt 24.946727 20.804332 4.526426 -Pt 26.332656 18.403832 4.526426 -Pt 27.718585 20.804332 4.526426 -Pt 29.104515 18.403832 4.526426 -Pt 30.490444 20.804332 4.526426 -Pt 31.876373 18.403832 4.526426 -Pt 0.000000 25.605331 4.526426 -Pt 1.385929 23.204831 4.526426 -Pt 2.771859 25.605331 4.526426 -Pt 4.157788 23.204831 4.526426 -Pt 5.543717 25.605331 4.526426 -Pt 6.929646 23.204831 4.526426 -Pt 8.315576 25.605331 4.526426 -Pt 9.701505 23.204831 4.526426 -Pt 11.087434 25.605331 4.526426 -Pt 12.473363 23.204831 4.526426 -Pt 13.859293 25.605331 4.526426 -Pt 15.245222 23.204831 4.526426 -Pt 16.631151 25.605331 4.526426 -Pt 18.017080 23.204831 4.526426 -Pt 19.403010 25.605331 4.526426 -Pt 20.788939 23.204831 4.526426 -Pt 22.174868 25.605331 4.526426 -Pt 23.560798 23.204831 4.526426 -Pt 24.946727 25.605331 4.526426 -Pt 26.332656 23.204831 4.526426 -Pt 27.718585 25.605331 4.526426 -Pt 29.104515 23.204831 4.526426 -Pt 30.490444 25.605331 4.526426 -Pt 31.876373 23.204831 4.526426 -O 15.2452 13.6028 6.90643 -H 16.0328 13.0716 6.90643 -H 14.4818 13.0374 6.90643 + Pt 0.000000 0.000000 0.000000 + Pt 1.385929 2.400500 0.000000 + Pt 2.771859 0.000000 0.000000 + Pt 4.157788 2.400500 0.000000 + Pt 5.543717 0.000000 0.000000 + Pt 6.929646 2.400500 0.000000 + Pt 8.315576 0.000000 0.000000 + Pt 9.701505 2.400500 0.000000 + Pt 11.087434 0.000000 0.000000 + Pt 12.473363 2.400500 0.000000 + Pt 13.859293 0.000000 0.000000 + Pt 15.245222 2.400500 0.000000 + Pt 16.631151 0.000000 0.000000 + Pt 18.017080 2.400500 0.000000 + Pt 19.403010 0.000000 0.000000 + Pt 20.788939 2.400500 0.000000 + Pt 22.174868 0.000000 0.000000 + Pt 23.560798 2.400500 0.000000 + Pt 24.946727 0.000000 0.000000 + Pt 26.332656 2.400500 0.000000 + Pt 27.718585 0.000000 0.000000 + Pt 29.104515 2.400500 0.000000 + Pt 30.490444 0.000000 0.000000 + Pt 31.876373 2.400500 0.000000 + Pt 0.000000 4.801000 0.000000 + Pt 1.385929 7.201499 0.000000 + Pt 2.771859 4.801000 0.000000 + Pt 4.157788 7.201499 0.000000 + Pt 5.543717 4.801000 0.000000 + Pt 6.929646 7.201499 0.000000 + Pt 8.315576 4.801000 0.000000 + Pt 9.701505 7.201499 0.000000 + Pt 11.087434 4.801000 0.000000 + Pt 12.473363 7.201499 0.000000 + Pt 13.859293 4.801000 0.000000 + Pt 15.245222 7.201499 0.000000 + Pt 16.631151 4.801000 0.000000 + Pt 18.017080 7.201499 0.000000 + Pt 19.403010 4.801000 0.000000 + Pt 20.788939 7.201499 0.000000 + Pt 22.174868 4.801000 0.000000 + Pt 23.560798 7.201499 0.000000 + Pt 24.946727 4.801000 0.000000 + Pt 26.332656 7.201499 0.000000 + Pt 27.718585 4.801000 0.000000 + Pt 29.104515 7.201499 0.000000 + Pt 30.490444 4.801000 0.000000 + Pt 31.876373 7.201499 0.000000 + Pt 0.000000 9.601999 0.000000 + Pt 1.385929 12.002499 0.000000 + Pt 2.771859 9.601999 0.000000 + Pt 4.157788 12.002499 0.000000 + Pt 5.543717 9.601999 0.000000 + Pt 6.929646 12.002499 0.000000 + Pt 8.315576 9.601999 0.000000 + Pt 9.701505 12.002499 0.000000 + Pt 11.087434 9.601999 0.000000 + Pt 12.473363 12.002499 0.000000 + Pt 13.859293 9.601999 0.000000 + Pt 15.245222 12.002499 0.000000 + Pt 16.631151 9.601999 0.000000 + Pt 18.017080 12.002499 0.000000 + Pt 19.403010 9.601999 0.000000 + Pt 20.788939 12.002499 0.000000 + Pt 22.174868 9.601999 0.000000 + Pt 23.560798 12.002499 0.000000 + Pt 24.946727 9.601999 0.000000 + Pt 26.332656 12.002499 0.000000 + Pt 27.718585 9.601999 0.000000 + Pt 29.104515 12.002499 0.000000 + Pt 30.490444 9.601999 0.000000 + Pt 31.876373 12.002499 0.000000 + Pt 0.000000 14.402999 0.000000 + Pt 1.385929 16.803499 0.000000 + Pt 2.771859 14.402999 0.000000 + Pt 4.157788 16.803499 0.000000 + Pt 5.543717 14.402999 0.000000 + Pt 6.929646 16.803499 0.000000 + Pt 8.315576 14.402999 0.000000 + Pt 9.701505 16.803499 0.000000 + Pt 11.087434 14.402999 0.000000 + Pt 12.473363 16.803499 0.000000 + Pt 13.859293 14.402999 0.000000 + Pt 15.245222 16.803499 0.000000 + Pt 16.631151 14.402999 0.000000 + Pt 18.017080 16.803499 0.000000 + Pt 19.403010 14.402999 0.000000 + Pt 20.788939 16.803499 0.000000 + Pt 22.174868 14.402999 0.000000 + Pt 23.560798 16.803499 0.000000 + Pt 24.946727 14.402999 0.000000 + Pt 26.332656 16.803499 0.000000 + Pt 27.718585 14.402999 0.000000 + Pt 29.104515 16.803499 0.000000 + Pt 30.490444 14.402999 0.000000 + Pt 31.876373 16.803499 0.000000 + Pt 0.000000 19.203998 0.000000 + Pt 1.385929 21.604498 0.000000 + Pt 2.771859 19.203998 0.000000 + Pt 4.157788 21.604498 0.000000 + Pt 5.543717 19.203998 0.000000 + Pt 6.929646 21.604498 0.000000 + Pt 8.315576 19.203998 0.000000 + Pt 9.701505 21.604498 0.000000 + Pt 11.087434 19.203998 0.000000 + Pt 12.473363 21.604498 0.000000 + Pt 13.859293 19.203998 0.000000 + Pt 15.245222 21.604498 0.000000 + Pt 16.631151 19.203998 0.000000 + Pt 18.017080 21.604498 0.000000 + Pt 19.403010 19.203998 0.000000 + Pt 20.788939 21.604498 0.000000 + Pt 22.174868 19.203998 0.000000 + Pt 23.560798 21.604498 0.000000 + Pt 24.946727 19.203998 0.000000 + Pt 26.332656 21.604498 0.000000 + Pt 27.718585 19.203998 0.000000 + Pt 29.104515 21.604498 0.000000 + Pt 30.490444 19.203998 0.000000 + Pt 31.876373 21.604498 0.000000 + Pt 0.000000 24.004998 0.000000 + Pt 1.385929 26.405498 0.000000 + Pt 2.771859 24.004998 0.000000 + Pt 4.157788 26.405498 0.000000 + Pt 5.543717 24.004998 0.000000 + Pt 6.929646 26.405498 0.000000 + Pt 8.315576 24.004998 0.000000 + Pt 9.701505 26.405498 0.000000 + Pt 11.087434 24.004998 0.000000 + Pt 12.473363 26.405498 0.000000 + Pt 13.859293 24.004998 0.000000 + Pt 15.245222 26.405498 0.000000 + Pt 16.631151 24.004998 0.000000 + Pt 18.017080 26.405498 0.000000 + Pt 19.403010 24.004998 0.000000 + Pt 20.788939 26.405498 0.000000 + Pt 22.174868 24.004998 0.000000 + Pt 23.560798 26.405498 0.000000 + Pt 24.946727 24.004998 0.000000 + Pt 26.332656 26.405498 0.000000 + Pt 27.718585 24.004998 0.000000 + Pt 29.104515 26.405498 0.000000 + Pt 30.490444 24.004998 0.000000 + Pt 31.876373 26.405498 0.000000 + Pt 1.385929 0.800167 2.263213 + Pt 0.000000 3.200666 2.263213 + Pt 4.157788 0.800167 2.263213 + Pt 2.771859 3.200666 2.263213 + Pt 6.929646 0.800167 2.263213 + Pt 5.543717 3.200666 2.263213 + Pt 9.701505 0.800167 2.263213 + Pt 8.315576 3.200666 2.263213 + Pt 12.473363 0.800167 2.263213 + Pt 11.087434 3.200666 2.263213 + Pt 15.245222 0.800167 2.263213 + Pt 13.859293 3.200666 2.263213 + Pt 18.017080 0.800167 2.263213 + Pt 16.631151 3.200666 2.263213 + Pt 20.788939 0.800167 2.263213 + Pt 19.403010 3.200666 2.263213 + Pt 23.560798 0.800167 2.263213 + Pt 22.174868 3.200666 2.263213 + Pt 26.332656 0.800167 2.263213 + Pt 24.946727 3.200666 2.263213 + Pt 29.104515 0.800167 2.263213 + Pt 27.718585 3.200666 2.263213 + Pt 31.876373 0.800167 2.263213 + Pt 30.490444 3.200666 2.263213 + Pt 1.385929 5.601166 2.263213 + Pt 0.000000 8.001666 2.263213 + Pt 4.157788 5.601166 2.263213 + Pt 2.771859 8.001666 2.263213 + Pt 6.929646 5.601166 2.263213 + Pt 5.543717 8.001666 2.263213 + Pt 9.701505 5.601166 2.263213 + Pt 8.315576 8.001666 2.263213 + Pt 12.473363 5.601166 2.263213 + Pt 11.087434 8.001666 2.263213 + Pt 15.245222 5.601166 2.263213 + Pt 13.859293 8.001666 2.263213 + Pt 18.017080 5.601166 2.263213 + Pt 16.631151 8.001666 2.263213 + Pt 20.788939 5.601166 2.263213 + Pt 19.403010 8.001666 2.263213 + Pt 23.560798 5.601166 2.263213 + Pt 22.174868 8.001666 2.263213 + Pt 26.332656 5.601166 2.263213 + Pt 24.946727 8.001666 2.263213 + Pt 29.104515 5.601166 2.263213 + Pt 27.718585 8.001666 2.263213 + Pt 31.876373 5.601166 2.263213 + Pt 30.490444 8.001666 2.263213 + Pt 1.385929 10.402166 2.263213 + Pt 0.000000 12.802666 2.263213 + Pt 4.157788 10.402166 2.263213 + Pt 2.771859 12.802666 2.263213 + Pt 6.929646 10.402166 2.263213 + Pt 5.543717 12.802666 2.263213 + Pt 9.701505 10.402166 2.263213 + Pt 8.315576 12.802666 2.263213 + Pt 12.473363 10.402166 2.263213 + Pt 11.087434 12.802666 2.263213 + Pt 15.245222 10.402166 2.263213 + Pt 13.859293 12.802666 2.263213 + Pt 18.017080 10.402166 2.263213 + Pt 16.631151 12.802666 2.263213 + Pt 20.788939 10.402166 2.263213 + Pt 19.403010 12.802666 2.263213 + Pt 23.560798 10.402166 2.263213 + Pt 22.174868 12.802666 2.263213 + Pt 26.332656 10.402166 2.263213 + Pt 24.946727 12.802666 2.263213 + Pt 29.104515 10.402166 2.263213 + Pt 27.718585 12.802666 2.263213 + Pt 31.876373 10.402166 2.263213 + Pt 30.490444 12.802666 2.263213 + Pt 1.385929 15.203165 2.263213 + Pt 0.000000 17.603665 2.263213 + Pt 4.157788 15.203165 2.263213 + Pt 2.771859 17.603665 2.263213 + Pt 6.929646 15.203165 2.263213 + Pt 5.543717 17.603665 2.263213 + Pt 9.701505 15.203165 2.263213 + Pt 8.315576 17.603665 2.263213 + Pt 12.473363 15.203165 2.263213 + Pt 11.087434 17.603665 2.263213 + Pt 15.245222 15.203165 2.263213 + Pt 13.859293 17.603665 2.263213 + Pt 18.017080 15.203165 2.263213 + Pt 16.631151 17.603665 2.263213 + Pt 20.788939 15.203165 2.263213 + Pt 19.403010 17.603665 2.263213 + Pt 23.560798 15.203165 2.263213 + Pt 22.174868 17.603665 2.263213 + Pt 26.332656 15.203165 2.263213 + Pt 24.946727 17.603665 2.263213 + Pt 29.104515 15.203165 2.263213 + Pt 27.718585 17.603665 2.263213 + Pt 31.876373 15.203165 2.263213 + Pt 30.490444 17.603665 2.263213 + Pt 1.385929 20.004165 2.263213 + Pt 0.000000 22.404665 2.263213 + Pt 4.157788 20.004165 2.263213 + Pt 2.771859 22.404665 2.263213 + Pt 6.929646 20.004165 2.263213 + Pt 5.543717 22.404665 2.263213 + Pt 9.701505 20.004165 2.263213 + Pt 8.315576 22.404665 2.263213 + Pt 12.473363 20.004165 2.263213 + Pt 11.087434 22.404665 2.263213 + Pt 15.245222 20.004165 2.263213 + Pt 13.859293 22.404665 2.263213 + Pt 18.017080 20.004165 2.263213 + Pt 16.631151 22.404665 2.263213 + Pt 20.788939 20.004165 2.263213 + Pt 19.403010 22.404665 2.263213 + Pt 23.560798 20.004165 2.263213 + Pt 22.174868 22.404665 2.263213 + Pt 26.332656 20.004165 2.263213 + Pt 24.946727 22.404665 2.263213 + Pt 29.104515 20.004165 2.263213 + Pt 27.718585 22.404665 2.263213 + Pt 31.876373 20.004165 2.263213 + Pt 30.490444 22.404665 2.263213 + Pt 1.385929 24.805165 2.263213 + Pt 0.000000 27.205664 2.263213 + Pt 4.157788 24.805165 2.263213 + Pt 2.771859 27.205664 2.263213 + Pt 6.929646 24.805165 2.263213 + Pt 5.543717 27.205664 2.263213 + Pt 9.701505 24.805165 2.263213 + Pt 8.315576 27.205664 2.263213 + Pt 12.473363 24.805165 2.263213 + Pt 11.087434 27.205664 2.263213 + Pt 15.245222 24.805165 2.263213 + Pt 13.859293 27.205664 2.263213 + Pt 18.017080 24.805165 2.263213 + Pt 16.631151 27.205664 2.263213 + Pt 20.788939 24.805165 2.263213 + Pt 19.403010 27.205664 2.263213 + Pt 23.560798 24.805165 2.263213 + Pt 22.174868 27.205664 2.263213 + Pt 26.332656 24.805165 2.263213 + Pt 24.946727 27.205664 2.263213 + Pt 29.104515 24.805165 2.263213 + Pt 27.718585 27.205664 2.263213 + Pt 31.876373 24.805165 2.263213 + Pt 30.490444 27.205664 2.263213 + Pt 0.000000 1.600333 4.526426 + Pt 1.385929 -0.800167 4.526426 + Pt 2.771859 1.600333 4.526426 + Pt 4.157788 -0.800167 4.526426 + Pt 5.543717 1.600333 4.526426 + Pt 6.929646 -0.800167 4.526426 + Pt 8.315576 1.600333 4.526426 + Pt 9.701505 -0.800167 4.526426 + Pt 11.087434 1.600333 4.526426 + Pt 12.473363 -0.800167 4.526426 + Pt 13.859293 1.600333 4.526426 + Pt 15.245222 -0.800167 4.526426 + Pt 16.631151 1.600333 4.526426 + Pt 18.017080 -0.800167 4.526426 + Pt 19.403010 1.600333 4.526426 + Pt 20.788939 -0.800167 4.526426 + Pt 22.174868 1.600333 4.526426 + Pt 23.560798 -0.800167 4.526426 + Pt 24.946727 1.600333 4.526426 + Pt 26.332656 -0.800167 4.526426 + Pt 27.718585 1.600333 4.526426 + Pt 29.104515 -0.800167 4.526426 + Pt 30.490444 1.600333 4.526426 + Pt 31.876373 -0.800167 4.526426 + Pt 0.000000 6.401333 4.526426 + Pt 1.385929 4.000833 4.526426 + Pt 2.771859 6.401333 4.526426 + Pt 4.157788 4.000833 4.526426 + Pt 5.543717 6.401333 4.526426 + Pt 6.929646 4.000833 4.526426 + Pt 8.315576 6.401333 4.526426 + Pt 9.701505 4.000833 4.526426 + Pt 11.087434 6.401333 4.526426 + Pt 12.473363 4.000833 4.526426 + Pt 13.859293 6.401333 4.526426 + Pt 15.245222 4.000833 4.526426 + Pt 16.631151 6.401333 4.526426 + Pt 18.017080 4.000833 4.526426 + Pt 19.403010 6.401333 4.526426 + Pt 20.788939 4.000833 4.526426 + Pt 22.174868 6.401333 4.526426 + Pt 23.560798 4.000833 4.526426 + Pt 24.946727 6.401333 4.526426 + Pt 26.332656 4.000833 4.526426 + Pt 27.718585 6.401333 4.526426 + Pt 29.104515 4.000833 4.526426 + Pt 30.490444 6.401333 4.526426 + Pt 31.876373 4.000833 4.526426 + Pt 0.000000 11.202332 4.526426 + Pt 1.385929 8.801833 4.526426 + Pt 2.771859 11.202332 4.526426 + Pt 4.157788 8.801833 4.526426 + Pt 5.543717 11.202332 4.526426 + Pt 6.929646 8.801833 4.526426 + Pt 8.315576 11.202332 4.526426 + Pt 9.701505 8.801833 4.526426 + Pt 11.087434 11.202332 4.526426 + Pt 12.473363 8.801833 4.526426 + Pt 13.859293 11.202332 4.526426 + Pt 15.245222 8.801833 4.526426 + Pt 16.631151 11.202332 4.526426 + Pt 18.017080 8.801833 4.526426 + Pt 19.403010 11.202332 4.526426 + Pt 20.788939 8.801833 4.526426 + Pt 22.174868 11.202332 4.526426 + Pt 23.560798 8.801833 4.526426 + Pt 24.946727 11.202332 4.526426 + Pt 26.332656 8.801833 4.526426 + Pt 27.718585 11.202332 4.526426 + Pt 29.104515 8.801833 4.526426 + Pt 30.490444 11.202332 4.526426 + Pt 31.876373 8.801833 4.526426 + Pt 0.000000 16.003332 4.526426 + Pt 1.385929 13.602832 4.526426 + Pt 2.771859 16.003332 4.526426 + Pt 4.157788 13.602832 4.526426 + Pt 5.543717 16.003332 4.526426 + Pt 6.929646 13.602832 4.526426 + Pt 8.315576 16.003332 4.526426 + Pt 9.701505 13.602832 4.526426 + Pt 11.087434 16.003332 4.526426 + Pt 12.473363 13.602832 4.526426 + Pt 13.859293 16.003332 4.526426 + Pt 15.245222 13.602832 4.526426 + Pt 16.631151 16.003332 4.526426 + Pt 18.017080 13.602832 4.526426 + Pt 19.403010 16.003332 4.526426 + Pt 20.788939 13.602832 4.526426 + Pt 22.174868 16.003332 4.526426 + Pt 23.560798 13.602832 4.526426 + Pt 24.946727 16.003332 4.526426 + Pt 26.332656 13.602832 4.526426 + Pt 27.718585 16.003332 4.526426 + Pt 29.104515 13.602832 4.526426 + Pt 30.490444 16.003332 4.526426 + Pt 31.876373 13.602832 4.526426 + Pt 0.000000 20.804332 4.526426 + Pt 1.385929 18.403832 4.526426 + Pt 2.771859 20.804332 4.526426 + Pt 4.157788 18.403832 4.526426 + Pt 5.543717 20.804332 4.526426 + Pt 6.929646 18.403832 4.526426 + Pt 8.315576 20.804332 4.526426 + Pt 9.701505 18.403832 4.526426 + Pt 11.087434 20.804332 4.526426 + Pt 12.473363 18.403832 4.526426 + Pt 13.859293 20.804332 4.526426 + Pt 15.245222 18.403832 4.526426 + Pt 16.631151 20.804332 4.526426 + Pt 18.017080 18.403832 4.526426 + Pt 19.403010 20.804332 4.526426 + Pt 20.788939 18.403832 4.526426 + Pt 22.174868 20.804332 4.526426 + Pt 23.560798 18.403832 4.526426 + Pt 24.946727 20.804332 4.526426 + Pt 26.332656 18.403832 4.526426 + Pt 27.718585 20.804332 4.526426 + Pt 29.104515 18.403832 4.526426 + Pt 30.490444 20.804332 4.526426 + Pt 31.876373 18.403832 4.526426 + Pt 0.000000 25.605331 4.526426 + Pt 1.385929 23.204831 4.526426 + Pt 2.771859 25.605331 4.526426 + Pt 4.157788 23.204831 4.526426 + Pt 5.543717 25.605331 4.526426 + Pt 6.929646 23.204831 4.526426 + Pt 8.315576 25.605331 4.526426 + Pt 9.701505 23.204831 4.526426 + Pt 11.087434 25.605331 4.526426 + Pt 12.473363 23.204831 4.526426 + Pt 13.859293 25.605331 4.526426 + Pt 15.245222 23.204831 4.526426 + Pt 16.631151 25.605331 4.526426 + Pt 18.017080 23.204831 4.526426 + Pt 19.403010 25.605331 4.526426 + Pt 20.788939 23.204831 4.526426 + Pt 22.174868 25.605331 4.526426 + Pt 23.560798 23.204831 4.526426 + Pt 24.946727 25.605331 4.526426 + Pt 26.332656 23.204831 4.526426 + Pt 27.718585 25.605331 4.526426 + Pt 29.104515 23.204831 4.526426 + Pt 30.490444 25.605331 4.526426 + Pt 31.876373 23.204831 4.526426 + O 15.2452 13.6028 6.90643 + H 16.0328 13.0716 6.90643 + H 14.4818 13.0374 6.90643 &END COORD &END SUBSYS &END FORCE_EVAL #SIEPMANN subsection: T3+T4 of Siepmann-Sprik potential - &FORCE_EVAL METHOD FIST &MM @@ -1024,502 +1015,496 @@ H 14.4818 13.0374 6.90643 ATOM O CHARGE 0 &END CHARGE - - &SPLINE - EPS_SPLINE 1.E-5 - #EMAX_SPLINE 2.0 - &END - - &NONBONDED + &NONBONDED + &LENNARD-JONES + ATOMS O O + EPSILON 0.0 + RCUT 12 + SIGMA 3.166 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Pt Pt + EPSILON 0.0 + RCUT 12 + SIGMA 3.166 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS H H + EPSILON 0.0 + RCUT 12 + SIGMA 3.166 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS H O + EPSILON 0.0 + RCUT 12 + SIGMA 3.166 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS H Pt + EPSILON 0.0 + RCUT 12 + SIGMA 3.166 + &END LENNARD-JONES &SIEPMANN - ATOMS O Pt - RCUT 3.2 - &END - - &LENNARD-JONES - atoms O O - EPSILON 0.0 - SIGMA 3.166 - RCUT 12 - &END LENNARD-JONES - &LENNARD-JONES - atoms Pt Pt - EPSILON 0.0 - SIGMA 3.166 - RCUT 12 - &END LENNARD-JONES - &LENNARD-JONES - atoms H H - EPSILON 0.0 - SIGMA 3.166 - RCUT 12 - &END LENNARD-JONES - &LENNARD-JONES - atoms H O - EPSILON 0.0 - SIGMA 3.166 - RCUT 12 - &END LENNARD-JONES - &LENNARD-JONES - atoms H Pt - EPSILON 0.0 - SIGMA 3.166 - RCUT 12 - &END LENNARD-JONES - &END - + ATOMS O Pt + RCUT 3.2 + &END SIEPMANN + &END NONBONDED + &SPLINE + EPS_SPLINE 1.E-5 + #EMAX_SPLINE 2.0 + &END SPLINE &END FORCEFIELD - &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM - &SUBSYS &CELL - ABC [angstrom] 33.2623 28.8060 25.0 + ABC [angstrom] 33.2623 28.8060 25.0 PERIODIC XYZ &END CELL &COORD -Pt 0.000000 0.000000 0.000000 -Pt 1.385929 2.400500 0.000000 -Pt 2.771859 0.000000 0.000000 -Pt 4.157788 2.400500 0.000000 -Pt 5.543717 0.000000 0.000000 -Pt 6.929646 2.400500 0.000000 -Pt 8.315576 0.000000 0.000000 -Pt 9.701505 2.400500 0.000000 -Pt 11.087434 0.000000 0.000000 -Pt 12.473363 2.400500 0.000000 -Pt 13.859293 0.000000 0.000000 -Pt 15.245222 2.400500 0.000000 -Pt 16.631151 0.000000 0.000000 -Pt 18.017080 2.400500 0.000000 -Pt 19.403010 0.000000 0.000000 -Pt 20.788939 2.400500 0.000000 -Pt 22.174868 0.000000 0.000000 -Pt 23.560798 2.400500 0.000000 -Pt 24.946727 0.000000 0.000000 -Pt 26.332656 2.400500 0.000000 -Pt 27.718585 0.000000 0.000000 -Pt 29.104515 2.400500 0.000000 -Pt 30.490444 0.000000 0.000000 -Pt 31.876373 2.400500 0.000000 -Pt 0.000000 4.801000 0.000000 -Pt 1.385929 7.201499 0.000000 -Pt 2.771859 4.801000 0.000000 -Pt 4.157788 7.201499 0.000000 -Pt 5.543717 4.801000 0.000000 -Pt 6.929646 7.201499 0.000000 -Pt 8.315576 4.801000 0.000000 -Pt 9.701505 7.201499 0.000000 -Pt 11.087434 4.801000 0.000000 -Pt 12.473363 7.201499 0.000000 -Pt 13.859293 4.801000 0.000000 -Pt 15.245222 7.201499 0.000000 -Pt 16.631151 4.801000 0.000000 -Pt 18.017080 7.201499 0.000000 -Pt 19.403010 4.801000 0.000000 -Pt 20.788939 7.201499 0.000000 -Pt 22.174868 4.801000 0.000000 -Pt 23.560798 7.201499 0.000000 -Pt 24.946727 4.801000 0.000000 -Pt 26.332656 7.201499 0.000000 -Pt 27.718585 4.801000 0.000000 -Pt 29.104515 7.201499 0.000000 -Pt 30.490444 4.801000 0.000000 -Pt 31.876373 7.201499 0.000000 -Pt 0.000000 9.601999 0.000000 -Pt 1.385929 12.002499 0.000000 -Pt 2.771859 9.601999 0.000000 -Pt 4.157788 12.002499 0.000000 -Pt 5.543717 9.601999 0.000000 -Pt 6.929646 12.002499 0.000000 -Pt 8.315576 9.601999 0.000000 -Pt 9.701505 12.002499 0.000000 -Pt 11.087434 9.601999 0.000000 -Pt 12.473363 12.002499 0.000000 -Pt 13.859293 9.601999 0.000000 -Pt 15.245222 12.002499 0.000000 -Pt 16.631151 9.601999 0.000000 -Pt 18.017080 12.002499 0.000000 -Pt 19.403010 9.601999 0.000000 -Pt 20.788939 12.002499 0.000000 -Pt 22.174868 9.601999 0.000000 -Pt 23.560798 12.002499 0.000000 -Pt 24.946727 9.601999 0.000000 -Pt 26.332656 12.002499 0.000000 -Pt 27.718585 9.601999 0.000000 -Pt 29.104515 12.002499 0.000000 -Pt 30.490444 9.601999 0.000000 -Pt 31.876373 12.002499 0.000000 -Pt 0.000000 14.402999 0.000000 -Pt 1.385929 16.803499 0.000000 -Pt 2.771859 14.402999 0.000000 -Pt 4.157788 16.803499 0.000000 -Pt 5.543717 14.402999 0.000000 -Pt 6.929646 16.803499 0.000000 -Pt 8.315576 14.402999 0.000000 -Pt 9.701505 16.803499 0.000000 -Pt 11.087434 14.402999 0.000000 -Pt 12.473363 16.803499 0.000000 -Pt 13.859293 14.402999 0.000000 -Pt 15.245222 16.803499 0.000000 -Pt 16.631151 14.402999 0.000000 -Pt 18.017080 16.803499 0.000000 -Pt 19.403010 14.402999 0.000000 -Pt 20.788939 16.803499 0.000000 -Pt 22.174868 14.402999 0.000000 -Pt 23.560798 16.803499 0.000000 -Pt 24.946727 14.402999 0.000000 -Pt 26.332656 16.803499 0.000000 -Pt 27.718585 14.402999 0.000000 -Pt 29.104515 16.803499 0.000000 -Pt 30.490444 14.402999 0.000000 -Pt 31.876373 16.803499 0.000000 -Pt 0.000000 19.203998 0.000000 -Pt 1.385929 21.604498 0.000000 -Pt 2.771859 19.203998 0.000000 -Pt 4.157788 21.604498 0.000000 -Pt 5.543717 19.203998 0.000000 -Pt 6.929646 21.604498 0.000000 -Pt 8.315576 19.203998 0.000000 -Pt 9.701505 21.604498 0.000000 -Pt 11.087434 19.203998 0.000000 -Pt 12.473363 21.604498 0.000000 -Pt 13.859293 19.203998 0.000000 -Pt 15.245222 21.604498 0.000000 -Pt 16.631151 19.203998 0.000000 -Pt 18.017080 21.604498 0.000000 -Pt 19.403010 19.203998 0.000000 -Pt 20.788939 21.604498 0.000000 -Pt 22.174868 19.203998 0.000000 -Pt 23.560798 21.604498 0.000000 -Pt 24.946727 19.203998 0.000000 -Pt 26.332656 21.604498 0.000000 -Pt 27.718585 19.203998 0.000000 -Pt 29.104515 21.604498 0.000000 -Pt 30.490444 19.203998 0.000000 -Pt 31.876373 21.604498 0.000000 -Pt 0.000000 24.004998 0.000000 -Pt 1.385929 26.405498 0.000000 -Pt 2.771859 24.004998 0.000000 -Pt 4.157788 26.405498 0.000000 -Pt 5.543717 24.004998 0.000000 -Pt 6.929646 26.405498 0.000000 -Pt 8.315576 24.004998 0.000000 -Pt 9.701505 26.405498 0.000000 -Pt 11.087434 24.004998 0.000000 -Pt 12.473363 26.405498 0.000000 -Pt 13.859293 24.004998 0.000000 -Pt 15.245222 26.405498 0.000000 -Pt 16.631151 24.004998 0.000000 -Pt 18.017080 26.405498 0.000000 -Pt 19.403010 24.004998 0.000000 -Pt 20.788939 26.405498 0.000000 -Pt 22.174868 24.004998 0.000000 -Pt 23.560798 26.405498 0.000000 -Pt 24.946727 24.004998 0.000000 -Pt 26.332656 26.405498 0.000000 -Pt 27.718585 24.004998 0.000000 -Pt 29.104515 26.405498 0.000000 -Pt 30.490444 24.004998 0.000000 -Pt 31.876373 26.405498 0.000000 -Pt 1.385929 0.800167 2.263213 -Pt 0.000000 3.200666 2.263213 -Pt 4.157788 0.800167 2.263213 -Pt 2.771859 3.200666 2.263213 -Pt 6.929646 0.800167 2.263213 -Pt 5.543717 3.200666 2.263213 -Pt 9.701505 0.800167 2.263213 -Pt 8.315576 3.200666 2.263213 -Pt 12.473363 0.800167 2.263213 -Pt 11.087434 3.200666 2.263213 -Pt 15.245222 0.800167 2.263213 -Pt 13.859293 3.200666 2.263213 -Pt 18.017080 0.800167 2.263213 -Pt 16.631151 3.200666 2.263213 -Pt 20.788939 0.800167 2.263213 -Pt 19.403010 3.200666 2.263213 -Pt 23.560798 0.800167 2.263213 -Pt 22.174868 3.200666 2.263213 -Pt 26.332656 0.800167 2.263213 -Pt 24.946727 3.200666 2.263213 -Pt 29.104515 0.800167 2.263213 -Pt 27.718585 3.200666 2.263213 -Pt 31.876373 0.800167 2.263213 -Pt 30.490444 3.200666 2.263213 -Pt 1.385929 5.601166 2.263213 -Pt 0.000000 8.001666 2.263213 -Pt 4.157788 5.601166 2.263213 -Pt 2.771859 8.001666 2.263213 -Pt 6.929646 5.601166 2.263213 -Pt 5.543717 8.001666 2.263213 -Pt 9.701505 5.601166 2.263213 -Pt 8.315576 8.001666 2.263213 -Pt 12.473363 5.601166 2.263213 -Pt 11.087434 8.001666 2.263213 -Pt 15.245222 5.601166 2.263213 -Pt 13.859293 8.001666 2.263213 -Pt 18.017080 5.601166 2.263213 -Pt 16.631151 8.001666 2.263213 -Pt 20.788939 5.601166 2.263213 -Pt 19.403010 8.001666 2.263213 -Pt 23.560798 5.601166 2.263213 -Pt 22.174868 8.001666 2.263213 -Pt 26.332656 5.601166 2.263213 -Pt 24.946727 8.001666 2.263213 -Pt 29.104515 5.601166 2.263213 -Pt 27.718585 8.001666 2.263213 -Pt 31.876373 5.601166 2.263213 -Pt 30.490444 8.001666 2.263213 -Pt 1.385929 10.402166 2.263213 -Pt 0.000000 12.802666 2.263213 -Pt 4.157788 10.402166 2.263213 -Pt 2.771859 12.802666 2.263213 -Pt 6.929646 10.402166 2.263213 -Pt 5.543717 12.802666 2.263213 -Pt 9.701505 10.402166 2.263213 -Pt 8.315576 12.802666 2.263213 -Pt 12.473363 10.402166 2.263213 -Pt 11.087434 12.802666 2.263213 -Pt 15.245222 10.402166 2.263213 -Pt 13.859293 12.802666 2.263213 -Pt 18.017080 10.402166 2.263213 -Pt 16.631151 12.802666 2.263213 -Pt 20.788939 10.402166 2.263213 -Pt 19.403010 12.802666 2.263213 -Pt 23.560798 10.402166 2.263213 -Pt 22.174868 12.802666 2.263213 -Pt 26.332656 10.402166 2.263213 -Pt 24.946727 12.802666 2.263213 -Pt 29.104515 10.402166 2.263213 -Pt 27.718585 12.802666 2.263213 -Pt 31.876373 10.402166 2.263213 -Pt 30.490444 12.802666 2.263213 -Pt 1.385929 15.203165 2.263213 -Pt 0.000000 17.603665 2.263213 -Pt 4.157788 15.203165 2.263213 -Pt 2.771859 17.603665 2.263213 -Pt 6.929646 15.203165 2.263213 -Pt 5.543717 17.603665 2.263213 -Pt 9.701505 15.203165 2.263213 -Pt 8.315576 17.603665 2.263213 -Pt 12.473363 15.203165 2.263213 -Pt 11.087434 17.603665 2.263213 -Pt 15.245222 15.203165 2.263213 -Pt 13.859293 17.603665 2.263213 -Pt 18.017080 15.203165 2.263213 -Pt 16.631151 17.603665 2.263213 -Pt 20.788939 15.203165 2.263213 -Pt 19.403010 17.603665 2.263213 -Pt 23.560798 15.203165 2.263213 -Pt 22.174868 17.603665 2.263213 -Pt 26.332656 15.203165 2.263213 -Pt 24.946727 17.603665 2.263213 -Pt 29.104515 15.203165 2.263213 -Pt 27.718585 17.603665 2.263213 -Pt 31.876373 15.203165 2.263213 -Pt 30.490444 17.603665 2.263213 -Pt 1.385929 20.004165 2.263213 -Pt 0.000000 22.404665 2.263213 -Pt 4.157788 20.004165 2.263213 -Pt 2.771859 22.404665 2.263213 -Pt 6.929646 20.004165 2.263213 -Pt 5.543717 22.404665 2.263213 -Pt 9.701505 20.004165 2.263213 -Pt 8.315576 22.404665 2.263213 -Pt 12.473363 20.004165 2.263213 -Pt 11.087434 22.404665 2.263213 -Pt 15.245222 20.004165 2.263213 -Pt 13.859293 22.404665 2.263213 -Pt 18.017080 20.004165 2.263213 -Pt 16.631151 22.404665 2.263213 -Pt 20.788939 20.004165 2.263213 -Pt 19.403010 22.404665 2.263213 -Pt 23.560798 20.004165 2.263213 -Pt 22.174868 22.404665 2.263213 -Pt 26.332656 20.004165 2.263213 -Pt 24.946727 22.404665 2.263213 -Pt 29.104515 20.004165 2.263213 -Pt 27.718585 22.404665 2.263213 -Pt 31.876373 20.004165 2.263213 -Pt 30.490444 22.404665 2.263213 -Pt 1.385929 24.805165 2.263213 -Pt 0.000000 27.205664 2.263213 -Pt 4.157788 24.805165 2.263213 -Pt 2.771859 27.205664 2.263213 -Pt 6.929646 24.805165 2.263213 -Pt 5.543717 27.205664 2.263213 -Pt 9.701505 24.805165 2.263213 -Pt 8.315576 27.205664 2.263213 -Pt 12.473363 24.805165 2.263213 -Pt 11.087434 27.205664 2.263213 -Pt 15.245222 24.805165 2.263213 -Pt 13.859293 27.205664 2.263213 -Pt 18.017080 24.805165 2.263213 -Pt 16.631151 27.205664 2.263213 -Pt 20.788939 24.805165 2.263213 -Pt 19.403010 27.205664 2.263213 -Pt 23.560798 24.805165 2.263213 -Pt 22.174868 27.205664 2.263213 -Pt 26.332656 24.805165 2.263213 -Pt 24.946727 27.205664 2.263213 -Pt 29.104515 24.805165 2.263213 -Pt 27.718585 27.205664 2.263213 -Pt 31.876373 24.805165 2.263213 -Pt 30.490444 27.205664 2.263213 -Pt 0.000000 1.600333 4.526426 -Pt 1.385929 -0.800167 4.526426 -Pt 2.771859 1.600333 4.526426 -Pt 4.157788 -0.800167 4.526426 -Pt 5.543717 1.600333 4.526426 -Pt 6.929646 -0.800167 4.526426 -Pt 8.315576 1.600333 4.526426 -Pt 9.701505 -0.800167 4.526426 -Pt 11.087434 1.600333 4.526426 -Pt 12.473363 -0.800167 4.526426 -Pt 13.859293 1.600333 4.526426 -Pt 15.245222 -0.800167 4.526426 -Pt 16.631151 1.600333 4.526426 -Pt 18.017080 -0.800167 4.526426 -Pt 19.403010 1.600333 4.526426 -Pt 20.788939 -0.800167 4.526426 -Pt 22.174868 1.600333 4.526426 -Pt 23.560798 -0.800167 4.526426 -Pt 24.946727 1.600333 4.526426 -Pt 26.332656 -0.800167 4.526426 -Pt 27.718585 1.600333 4.526426 -Pt 29.104515 -0.800167 4.526426 -Pt 30.490444 1.600333 4.526426 -Pt 31.876373 -0.800167 4.526426 -Pt 0.000000 6.401333 4.526426 -Pt 1.385929 4.000833 4.526426 -Pt 2.771859 6.401333 4.526426 -Pt 4.157788 4.000833 4.526426 -Pt 5.543717 6.401333 4.526426 -Pt 6.929646 4.000833 4.526426 -Pt 8.315576 6.401333 4.526426 -Pt 9.701505 4.000833 4.526426 -Pt 11.087434 6.401333 4.526426 -Pt 12.473363 4.000833 4.526426 -Pt 13.859293 6.401333 4.526426 -Pt 15.245222 4.000833 4.526426 -Pt 16.631151 6.401333 4.526426 -Pt 18.017080 4.000833 4.526426 -Pt 19.403010 6.401333 4.526426 -Pt 20.788939 4.000833 4.526426 -Pt 22.174868 6.401333 4.526426 -Pt 23.560798 4.000833 4.526426 -Pt 24.946727 6.401333 4.526426 -Pt 26.332656 4.000833 4.526426 -Pt 27.718585 6.401333 4.526426 -Pt 29.104515 4.000833 4.526426 -Pt 30.490444 6.401333 4.526426 -Pt 31.876373 4.000833 4.526426 -Pt 0.000000 11.202332 4.526426 -Pt 1.385929 8.801833 4.526426 -Pt 2.771859 11.202332 4.526426 -Pt 4.157788 8.801833 4.526426 -Pt 5.543717 11.202332 4.526426 -Pt 6.929646 8.801833 4.526426 -Pt 8.315576 11.202332 4.526426 -Pt 9.701505 8.801833 4.526426 -Pt 11.087434 11.202332 4.526426 -Pt 12.473363 8.801833 4.526426 -Pt 13.859293 11.202332 4.526426 -Pt 15.245222 8.801833 4.526426 -Pt 16.631151 11.202332 4.526426 -Pt 18.017080 8.801833 4.526426 -Pt 19.403010 11.202332 4.526426 -Pt 20.788939 8.801833 4.526426 -Pt 22.174868 11.202332 4.526426 -Pt 23.560798 8.801833 4.526426 -Pt 24.946727 11.202332 4.526426 -Pt 26.332656 8.801833 4.526426 -Pt 27.718585 11.202332 4.526426 -Pt 29.104515 8.801833 4.526426 -Pt 30.490444 11.202332 4.526426 -Pt 31.876373 8.801833 4.526426 -Pt 0.000000 16.003332 4.526426 -Pt 1.385929 13.602832 4.526426 -Pt 2.771859 16.003332 4.526426 -Pt 4.157788 13.602832 4.526426 -Pt 5.543717 16.003332 4.526426 -Pt 6.929646 13.602832 4.526426 -Pt 8.315576 16.003332 4.526426 -Pt 9.701505 13.602832 4.526426 -Pt 11.087434 16.003332 4.526426 -Pt 12.473363 13.602832 4.526426 -Pt 13.859293 16.003332 4.526426 -Pt 15.245222 13.602832 4.526426 -Pt 16.631151 16.003332 4.526426 -Pt 18.017080 13.602832 4.526426 -Pt 19.403010 16.003332 4.526426 -Pt 20.788939 13.602832 4.526426 -Pt 22.174868 16.003332 4.526426 -Pt 23.560798 13.602832 4.526426 -Pt 24.946727 16.003332 4.526426 -Pt 26.332656 13.602832 4.526426 -Pt 27.718585 16.003332 4.526426 -Pt 29.104515 13.602832 4.526426 -Pt 30.490444 16.003332 4.526426 -Pt 31.876373 13.602832 4.526426 -Pt 0.000000 20.804332 4.526426 -Pt 1.385929 18.403832 4.526426 -Pt 2.771859 20.804332 4.526426 -Pt 4.157788 18.403832 4.526426 -Pt 5.543717 20.804332 4.526426 -Pt 6.929646 18.403832 4.526426 -Pt 8.315576 20.804332 4.526426 -Pt 9.701505 18.403832 4.526426 -Pt 11.087434 20.804332 4.526426 -Pt 12.473363 18.403832 4.526426 -Pt 13.859293 20.804332 4.526426 -Pt 15.245222 18.403832 4.526426 -Pt 16.631151 20.804332 4.526426 -Pt 18.017080 18.403832 4.526426 -Pt 19.403010 20.804332 4.526426 -Pt 20.788939 18.403832 4.526426 -Pt 22.174868 20.804332 4.526426 -Pt 23.560798 18.403832 4.526426 -Pt 24.946727 20.804332 4.526426 -Pt 26.332656 18.403832 4.526426 -Pt 27.718585 20.804332 4.526426 -Pt 29.104515 18.403832 4.526426 -Pt 30.490444 20.804332 4.526426 -Pt 31.876373 18.403832 4.526426 -Pt 0.000000 25.605331 4.526426 -Pt 1.385929 23.204831 4.526426 -Pt 2.771859 25.605331 4.526426 -Pt 4.157788 23.204831 4.526426 -Pt 5.543717 25.605331 4.526426 -Pt 6.929646 23.204831 4.526426 -Pt 8.315576 25.605331 4.526426 -Pt 9.701505 23.204831 4.526426 -Pt 11.087434 25.605331 4.526426 -Pt 12.473363 23.204831 4.526426 -Pt 13.859293 25.605331 4.526426 -Pt 15.245222 23.204831 4.526426 -Pt 16.631151 25.605331 4.526426 -Pt 18.017080 23.204831 4.526426 -Pt 19.403010 25.605331 4.526426 -Pt 20.788939 23.204831 4.526426 -Pt 22.174868 25.605331 4.526426 -Pt 23.560798 23.204831 4.526426 -Pt 24.946727 25.605331 4.526426 -Pt 26.332656 23.204831 4.526426 -Pt 27.718585 25.605331 4.526426 -Pt 29.104515 23.204831 4.526426 -Pt 30.490444 25.605331 4.526426 -Pt 31.876373 23.204831 4.526426 -O 15.2452 13.6028 6.90643 -H 16.0328 13.0716 6.90643 -H 14.4818 13.0374 6.90643 + Pt 0.000000 0.000000 0.000000 + Pt 1.385929 2.400500 0.000000 + Pt 2.771859 0.000000 0.000000 + Pt 4.157788 2.400500 0.000000 + Pt 5.543717 0.000000 0.000000 + Pt 6.929646 2.400500 0.000000 + Pt 8.315576 0.000000 0.000000 + Pt 9.701505 2.400500 0.000000 + Pt 11.087434 0.000000 0.000000 + Pt 12.473363 2.400500 0.000000 + Pt 13.859293 0.000000 0.000000 + Pt 15.245222 2.400500 0.000000 + Pt 16.631151 0.000000 0.000000 + Pt 18.017080 2.400500 0.000000 + Pt 19.403010 0.000000 0.000000 + Pt 20.788939 2.400500 0.000000 + Pt 22.174868 0.000000 0.000000 + Pt 23.560798 2.400500 0.000000 + Pt 24.946727 0.000000 0.000000 + Pt 26.332656 2.400500 0.000000 + Pt 27.718585 0.000000 0.000000 + Pt 29.104515 2.400500 0.000000 + Pt 30.490444 0.000000 0.000000 + Pt 31.876373 2.400500 0.000000 + Pt 0.000000 4.801000 0.000000 + Pt 1.385929 7.201499 0.000000 + Pt 2.771859 4.801000 0.000000 + Pt 4.157788 7.201499 0.000000 + Pt 5.543717 4.801000 0.000000 + Pt 6.929646 7.201499 0.000000 + Pt 8.315576 4.801000 0.000000 + Pt 9.701505 7.201499 0.000000 + Pt 11.087434 4.801000 0.000000 + Pt 12.473363 7.201499 0.000000 + Pt 13.859293 4.801000 0.000000 + Pt 15.245222 7.201499 0.000000 + Pt 16.631151 4.801000 0.000000 + Pt 18.017080 7.201499 0.000000 + Pt 19.403010 4.801000 0.000000 + Pt 20.788939 7.201499 0.000000 + Pt 22.174868 4.801000 0.000000 + Pt 23.560798 7.201499 0.000000 + Pt 24.946727 4.801000 0.000000 + Pt 26.332656 7.201499 0.000000 + Pt 27.718585 4.801000 0.000000 + Pt 29.104515 7.201499 0.000000 + Pt 30.490444 4.801000 0.000000 + Pt 31.876373 7.201499 0.000000 + Pt 0.000000 9.601999 0.000000 + Pt 1.385929 12.002499 0.000000 + Pt 2.771859 9.601999 0.000000 + Pt 4.157788 12.002499 0.000000 + Pt 5.543717 9.601999 0.000000 + Pt 6.929646 12.002499 0.000000 + Pt 8.315576 9.601999 0.000000 + Pt 9.701505 12.002499 0.000000 + Pt 11.087434 9.601999 0.000000 + Pt 12.473363 12.002499 0.000000 + Pt 13.859293 9.601999 0.000000 + Pt 15.245222 12.002499 0.000000 + Pt 16.631151 9.601999 0.000000 + Pt 18.017080 12.002499 0.000000 + Pt 19.403010 9.601999 0.000000 + Pt 20.788939 12.002499 0.000000 + Pt 22.174868 9.601999 0.000000 + Pt 23.560798 12.002499 0.000000 + Pt 24.946727 9.601999 0.000000 + Pt 26.332656 12.002499 0.000000 + Pt 27.718585 9.601999 0.000000 + Pt 29.104515 12.002499 0.000000 + Pt 30.490444 9.601999 0.000000 + Pt 31.876373 12.002499 0.000000 + Pt 0.000000 14.402999 0.000000 + Pt 1.385929 16.803499 0.000000 + Pt 2.771859 14.402999 0.000000 + Pt 4.157788 16.803499 0.000000 + Pt 5.543717 14.402999 0.000000 + Pt 6.929646 16.803499 0.000000 + Pt 8.315576 14.402999 0.000000 + Pt 9.701505 16.803499 0.000000 + Pt 11.087434 14.402999 0.000000 + Pt 12.473363 16.803499 0.000000 + Pt 13.859293 14.402999 0.000000 + Pt 15.245222 16.803499 0.000000 + Pt 16.631151 14.402999 0.000000 + Pt 18.017080 16.803499 0.000000 + Pt 19.403010 14.402999 0.000000 + Pt 20.788939 16.803499 0.000000 + Pt 22.174868 14.402999 0.000000 + Pt 23.560798 16.803499 0.000000 + Pt 24.946727 14.402999 0.000000 + Pt 26.332656 16.803499 0.000000 + Pt 27.718585 14.402999 0.000000 + Pt 29.104515 16.803499 0.000000 + Pt 30.490444 14.402999 0.000000 + Pt 31.876373 16.803499 0.000000 + Pt 0.000000 19.203998 0.000000 + Pt 1.385929 21.604498 0.000000 + Pt 2.771859 19.203998 0.000000 + Pt 4.157788 21.604498 0.000000 + Pt 5.543717 19.203998 0.000000 + Pt 6.929646 21.604498 0.000000 + Pt 8.315576 19.203998 0.000000 + Pt 9.701505 21.604498 0.000000 + Pt 11.087434 19.203998 0.000000 + Pt 12.473363 21.604498 0.000000 + Pt 13.859293 19.203998 0.000000 + Pt 15.245222 21.604498 0.000000 + Pt 16.631151 19.203998 0.000000 + Pt 18.017080 21.604498 0.000000 + Pt 19.403010 19.203998 0.000000 + Pt 20.788939 21.604498 0.000000 + Pt 22.174868 19.203998 0.000000 + Pt 23.560798 21.604498 0.000000 + Pt 24.946727 19.203998 0.000000 + Pt 26.332656 21.604498 0.000000 + Pt 27.718585 19.203998 0.000000 + Pt 29.104515 21.604498 0.000000 + Pt 30.490444 19.203998 0.000000 + Pt 31.876373 21.604498 0.000000 + Pt 0.000000 24.004998 0.000000 + Pt 1.385929 26.405498 0.000000 + Pt 2.771859 24.004998 0.000000 + Pt 4.157788 26.405498 0.000000 + Pt 5.543717 24.004998 0.000000 + Pt 6.929646 26.405498 0.000000 + Pt 8.315576 24.004998 0.000000 + Pt 9.701505 26.405498 0.000000 + Pt 11.087434 24.004998 0.000000 + Pt 12.473363 26.405498 0.000000 + Pt 13.859293 24.004998 0.000000 + Pt 15.245222 26.405498 0.000000 + Pt 16.631151 24.004998 0.000000 + Pt 18.017080 26.405498 0.000000 + Pt 19.403010 24.004998 0.000000 + Pt 20.788939 26.405498 0.000000 + Pt 22.174868 24.004998 0.000000 + Pt 23.560798 26.405498 0.000000 + Pt 24.946727 24.004998 0.000000 + Pt 26.332656 26.405498 0.000000 + Pt 27.718585 24.004998 0.000000 + Pt 29.104515 26.405498 0.000000 + Pt 30.490444 24.004998 0.000000 + Pt 31.876373 26.405498 0.000000 + Pt 1.385929 0.800167 2.263213 + Pt 0.000000 3.200666 2.263213 + Pt 4.157788 0.800167 2.263213 + Pt 2.771859 3.200666 2.263213 + Pt 6.929646 0.800167 2.263213 + Pt 5.543717 3.200666 2.263213 + Pt 9.701505 0.800167 2.263213 + Pt 8.315576 3.200666 2.263213 + Pt 12.473363 0.800167 2.263213 + Pt 11.087434 3.200666 2.263213 + Pt 15.245222 0.800167 2.263213 + Pt 13.859293 3.200666 2.263213 + Pt 18.017080 0.800167 2.263213 + Pt 16.631151 3.200666 2.263213 + Pt 20.788939 0.800167 2.263213 + Pt 19.403010 3.200666 2.263213 + Pt 23.560798 0.800167 2.263213 + Pt 22.174868 3.200666 2.263213 + Pt 26.332656 0.800167 2.263213 + Pt 24.946727 3.200666 2.263213 + Pt 29.104515 0.800167 2.263213 + Pt 27.718585 3.200666 2.263213 + Pt 31.876373 0.800167 2.263213 + Pt 30.490444 3.200666 2.263213 + Pt 1.385929 5.601166 2.263213 + Pt 0.000000 8.001666 2.263213 + Pt 4.157788 5.601166 2.263213 + Pt 2.771859 8.001666 2.263213 + Pt 6.929646 5.601166 2.263213 + Pt 5.543717 8.001666 2.263213 + Pt 9.701505 5.601166 2.263213 + Pt 8.315576 8.001666 2.263213 + Pt 12.473363 5.601166 2.263213 + Pt 11.087434 8.001666 2.263213 + Pt 15.245222 5.601166 2.263213 + Pt 13.859293 8.001666 2.263213 + Pt 18.017080 5.601166 2.263213 + Pt 16.631151 8.001666 2.263213 + Pt 20.788939 5.601166 2.263213 + Pt 19.403010 8.001666 2.263213 + Pt 23.560798 5.601166 2.263213 + Pt 22.174868 8.001666 2.263213 + Pt 26.332656 5.601166 2.263213 + Pt 24.946727 8.001666 2.263213 + Pt 29.104515 5.601166 2.263213 + Pt 27.718585 8.001666 2.263213 + Pt 31.876373 5.601166 2.263213 + Pt 30.490444 8.001666 2.263213 + Pt 1.385929 10.402166 2.263213 + Pt 0.000000 12.802666 2.263213 + Pt 4.157788 10.402166 2.263213 + Pt 2.771859 12.802666 2.263213 + Pt 6.929646 10.402166 2.263213 + Pt 5.543717 12.802666 2.263213 + Pt 9.701505 10.402166 2.263213 + Pt 8.315576 12.802666 2.263213 + Pt 12.473363 10.402166 2.263213 + Pt 11.087434 12.802666 2.263213 + Pt 15.245222 10.402166 2.263213 + Pt 13.859293 12.802666 2.263213 + Pt 18.017080 10.402166 2.263213 + Pt 16.631151 12.802666 2.263213 + Pt 20.788939 10.402166 2.263213 + Pt 19.403010 12.802666 2.263213 + Pt 23.560798 10.402166 2.263213 + Pt 22.174868 12.802666 2.263213 + Pt 26.332656 10.402166 2.263213 + Pt 24.946727 12.802666 2.263213 + Pt 29.104515 10.402166 2.263213 + Pt 27.718585 12.802666 2.263213 + Pt 31.876373 10.402166 2.263213 + Pt 30.490444 12.802666 2.263213 + Pt 1.385929 15.203165 2.263213 + Pt 0.000000 17.603665 2.263213 + Pt 4.157788 15.203165 2.263213 + Pt 2.771859 17.603665 2.263213 + Pt 6.929646 15.203165 2.263213 + Pt 5.543717 17.603665 2.263213 + Pt 9.701505 15.203165 2.263213 + Pt 8.315576 17.603665 2.263213 + Pt 12.473363 15.203165 2.263213 + Pt 11.087434 17.603665 2.263213 + Pt 15.245222 15.203165 2.263213 + Pt 13.859293 17.603665 2.263213 + Pt 18.017080 15.203165 2.263213 + Pt 16.631151 17.603665 2.263213 + Pt 20.788939 15.203165 2.263213 + Pt 19.403010 17.603665 2.263213 + Pt 23.560798 15.203165 2.263213 + Pt 22.174868 17.603665 2.263213 + Pt 26.332656 15.203165 2.263213 + Pt 24.946727 17.603665 2.263213 + Pt 29.104515 15.203165 2.263213 + Pt 27.718585 17.603665 2.263213 + Pt 31.876373 15.203165 2.263213 + Pt 30.490444 17.603665 2.263213 + Pt 1.385929 20.004165 2.263213 + Pt 0.000000 22.404665 2.263213 + Pt 4.157788 20.004165 2.263213 + Pt 2.771859 22.404665 2.263213 + Pt 6.929646 20.004165 2.263213 + Pt 5.543717 22.404665 2.263213 + Pt 9.701505 20.004165 2.263213 + Pt 8.315576 22.404665 2.263213 + Pt 12.473363 20.004165 2.263213 + Pt 11.087434 22.404665 2.263213 + Pt 15.245222 20.004165 2.263213 + Pt 13.859293 22.404665 2.263213 + Pt 18.017080 20.004165 2.263213 + Pt 16.631151 22.404665 2.263213 + Pt 20.788939 20.004165 2.263213 + Pt 19.403010 22.404665 2.263213 + Pt 23.560798 20.004165 2.263213 + Pt 22.174868 22.404665 2.263213 + Pt 26.332656 20.004165 2.263213 + Pt 24.946727 22.404665 2.263213 + Pt 29.104515 20.004165 2.263213 + Pt 27.718585 22.404665 2.263213 + Pt 31.876373 20.004165 2.263213 + Pt 30.490444 22.404665 2.263213 + Pt 1.385929 24.805165 2.263213 + Pt 0.000000 27.205664 2.263213 + Pt 4.157788 24.805165 2.263213 + Pt 2.771859 27.205664 2.263213 + Pt 6.929646 24.805165 2.263213 + Pt 5.543717 27.205664 2.263213 + Pt 9.701505 24.805165 2.263213 + Pt 8.315576 27.205664 2.263213 + Pt 12.473363 24.805165 2.263213 + Pt 11.087434 27.205664 2.263213 + Pt 15.245222 24.805165 2.263213 + Pt 13.859293 27.205664 2.263213 + Pt 18.017080 24.805165 2.263213 + Pt 16.631151 27.205664 2.263213 + Pt 20.788939 24.805165 2.263213 + Pt 19.403010 27.205664 2.263213 + Pt 23.560798 24.805165 2.263213 + Pt 22.174868 27.205664 2.263213 + Pt 26.332656 24.805165 2.263213 + Pt 24.946727 27.205664 2.263213 + Pt 29.104515 24.805165 2.263213 + Pt 27.718585 27.205664 2.263213 + Pt 31.876373 24.805165 2.263213 + Pt 30.490444 27.205664 2.263213 + Pt 0.000000 1.600333 4.526426 + Pt 1.385929 -0.800167 4.526426 + Pt 2.771859 1.600333 4.526426 + Pt 4.157788 -0.800167 4.526426 + Pt 5.543717 1.600333 4.526426 + Pt 6.929646 -0.800167 4.526426 + Pt 8.315576 1.600333 4.526426 + Pt 9.701505 -0.800167 4.526426 + Pt 11.087434 1.600333 4.526426 + Pt 12.473363 -0.800167 4.526426 + Pt 13.859293 1.600333 4.526426 + Pt 15.245222 -0.800167 4.526426 + Pt 16.631151 1.600333 4.526426 + Pt 18.017080 -0.800167 4.526426 + Pt 19.403010 1.600333 4.526426 + Pt 20.788939 -0.800167 4.526426 + Pt 22.174868 1.600333 4.526426 + Pt 23.560798 -0.800167 4.526426 + Pt 24.946727 1.600333 4.526426 + Pt 26.332656 -0.800167 4.526426 + Pt 27.718585 1.600333 4.526426 + Pt 29.104515 -0.800167 4.526426 + Pt 30.490444 1.600333 4.526426 + Pt 31.876373 -0.800167 4.526426 + Pt 0.000000 6.401333 4.526426 + Pt 1.385929 4.000833 4.526426 + Pt 2.771859 6.401333 4.526426 + Pt 4.157788 4.000833 4.526426 + Pt 5.543717 6.401333 4.526426 + Pt 6.929646 4.000833 4.526426 + Pt 8.315576 6.401333 4.526426 + Pt 9.701505 4.000833 4.526426 + Pt 11.087434 6.401333 4.526426 + Pt 12.473363 4.000833 4.526426 + Pt 13.859293 6.401333 4.526426 + Pt 15.245222 4.000833 4.526426 + Pt 16.631151 6.401333 4.526426 + Pt 18.017080 4.000833 4.526426 + Pt 19.403010 6.401333 4.526426 + Pt 20.788939 4.000833 4.526426 + Pt 22.174868 6.401333 4.526426 + Pt 23.560798 4.000833 4.526426 + Pt 24.946727 6.401333 4.526426 + Pt 26.332656 4.000833 4.526426 + Pt 27.718585 6.401333 4.526426 + Pt 29.104515 4.000833 4.526426 + Pt 30.490444 6.401333 4.526426 + Pt 31.876373 4.000833 4.526426 + Pt 0.000000 11.202332 4.526426 + Pt 1.385929 8.801833 4.526426 + Pt 2.771859 11.202332 4.526426 + Pt 4.157788 8.801833 4.526426 + Pt 5.543717 11.202332 4.526426 + Pt 6.929646 8.801833 4.526426 + Pt 8.315576 11.202332 4.526426 + Pt 9.701505 8.801833 4.526426 + Pt 11.087434 11.202332 4.526426 + Pt 12.473363 8.801833 4.526426 + Pt 13.859293 11.202332 4.526426 + Pt 15.245222 8.801833 4.526426 + Pt 16.631151 11.202332 4.526426 + Pt 18.017080 8.801833 4.526426 + Pt 19.403010 11.202332 4.526426 + Pt 20.788939 8.801833 4.526426 + Pt 22.174868 11.202332 4.526426 + Pt 23.560798 8.801833 4.526426 + Pt 24.946727 11.202332 4.526426 + Pt 26.332656 8.801833 4.526426 + Pt 27.718585 11.202332 4.526426 + Pt 29.104515 8.801833 4.526426 + Pt 30.490444 11.202332 4.526426 + Pt 31.876373 8.801833 4.526426 + Pt 0.000000 16.003332 4.526426 + Pt 1.385929 13.602832 4.526426 + Pt 2.771859 16.003332 4.526426 + Pt 4.157788 13.602832 4.526426 + Pt 5.543717 16.003332 4.526426 + Pt 6.929646 13.602832 4.526426 + Pt 8.315576 16.003332 4.526426 + Pt 9.701505 13.602832 4.526426 + Pt 11.087434 16.003332 4.526426 + Pt 12.473363 13.602832 4.526426 + Pt 13.859293 16.003332 4.526426 + Pt 15.245222 13.602832 4.526426 + Pt 16.631151 16.003332 4.526426 + Pt 18.017080 13.602832 4.526426 + Pt 19.403010 16.003332 4.526426 + Pt 20.788939 13.602832 4.526426 + Pt 22.174868 16.003332 4.526426 + Pt 23.560798 13.602832 4.526426 + Pt 24.946727 16.003332 4.526426 + Pt 26.332656 13.602832 4.526426 + Pt 27.718585 16.003332 4.526426 + Pt 29.104515 13.602832 4.526426 + Pt 30.490444 16.003332 4.526426 + Pt 31.876373 13.602832 4.526426 + Pt 0.000000 20.804332 4.526426 + Pt 1.385929 18.403832 4.526426 + Pt 2.771859 20.804332 4.526426 + Pt 4.157788 18.403832 4.526426 + Pt 5.543717 20.804332 4.526426 + Pt 6.929646 18.403832 4.526426 + Pt 8.315576 20.804332 4.526426 + Pt 9.701505 18.403832 4.526426 + Pt 11.087434 20.804332 4.526426 + Pt 12.473363 18.403832 4.526426 + Pt 13.859293 20.804332 4.526426 + Pt 15.245222 18.403832 4.526426 + Pt 16.631151 20.804332 4.526426 + Pt 18.017080 18.403832 4.526426 + Pt 19.403010 20.804332 4.526426 + Pt 20.788939 18.403832 4.526426 + Pt 22.174868 20.804332 4.526426 + Pt 23.560798 18.403832 4.526426 + Pt 24.946727 20.804332 4.526426 + Pt 26.332656 18.403832 4.526426 + Pt 27.718585 20.804332 4.526426 + Pt 29.104515 18.403832 4.526426 + Pt 30.490444 20.804332 4.526426 + Pt 31.876373 18.403832 4.526426 + Pt 0.000000 25.605331 4.526426 + Pt 1.385929 23.204831 4.526426 + Pt 2.771859 25.605331 4.526426 + Pt 4.157788 23.204831 4.526426 + Pt 5.543717 25.605331 4.526426 + Pt 6.929646 23.204831 4.526426 + Pt 8.315576 25.605331 4.526426 + Pt 9.701505 23.204831 4.526426 + Pt 11.087434 25.605331 4.526426 + Pt 12.473363 23.204831 4.526426 + Pt 13.859293 25.605331 4.526426 + Pt 15.245222 23.204831 4.526426 + Pt 16.631151 25.605331 4.526426 + Pt 18.017080 23.204831 4.526426 + Pt 19.403010 25.605331 4.526426 + Pt 20.788939 23.204831 4.526426 + Pt 22.174868 25.605331 4.526426 + Pt 23.560798 23.204831 4.526426 + Pt 24.946727 25.605331 4.526426 + Pt 26.332656 23.204831 4.526426 + Pt 27.718585 25.605331 4.526426 + Pt 29.104515 23.204831 4.526426 + Pt 30.490444 25.605331 4.526426 + Pt 31.876373 23.204831 4.526426 + O 15.2452 13.6028 6.90643 + H 16.0328 13.0716 6.90643 + H 14.4818 13.0374 6.90643 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-6/tabpot_cgo-cgo.inp b/tests/Fist/regtest-6/tabpot_cgo-cgo.inp index ef2df7ed88..eaa750a990 100755 --- a/tests/Fist/regtest-6/tabpot_cgo-cgo.inp +++ b/tests/Fist/regtest-6/tabpot_cgo-cgo.inp @@ -1,24 +1,19 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT acetone RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW &END GLOBAL &FORCE_EVAL METHOD FIST &MM - &NEIGHBOR_LISTS - VERLET_SKIN [angstrom] 2.0 - &END NEIGHBOR_LISTS &FORCEFIELD - &BOND ATOMS CGO RES - KIND AMBER K [angstrom^-2kcalmol] 0.0 + KIND AMBER R0 [angstrom] 1.800 &END BOND - &NONBONDED &TABPOT ATOMS CGO CGO @@ -33,46 +28,40 @@ PARM_FILE_NAME Pair_none.table &END TABPOT &END NONBONDED - &SPLINE EMAX_SPLINE 1E9 EPS_SPLINE 1E-6 R0_NB 1.0 - RCUT_NB 20.0 + RCUT_NB 20.0 &END SPLINE &END FORCEFIELD - + &NEIGHBOR_LISTS + VERLET_SKIN [angstrom] 2.0 + &END NEIGHBOR_LISTS &POISSON &EWALD EWALD_TYPE NONE &END EWALD &END POISSON - &END MM - &SUBSYS &CELL ABC [angstrom] 41.5 41.5 41.5 PERIODIC XYZ &END CELL + &KIND CGO + ELEMENT O + &END KIND + &KIND RES + ELEMENT H + MASS 42.08 + &END KIND &TOPOLOGY + CONN_FILE_FORMAT PSF + CONN_FILE_NAME ../sample_psf/acetone_cg.psf COORD_FILE_FORMAT XYZ COORD_FILE_NAME ../sample_xyz/acetone_cg.xyz MOL_CHECK TRUE - CONN_FILE_FORMAT PSF - CONN_FILE_NAME ../sample_psf/acetone_cg.psf &END TOPOLOGY - - &KIND CGO - ELEMENT O - &END KIND - &KIND RES - ELEMENT H - MASS 42.08 - &END KIND - &END SUBSYS &END FORCE_EVAL - - - diff --git a/tests/Fist/regtest-6/tabpot_cgo-res.inp b/tests/Fist/regtest-6/tabpot_cgo-res.inp index 29a4e91772..e61d0b3b52 100755 --- a/tests/Fist/regtest-6/tabpot_cgo-res.inp +++ b/tests/Fist/regtest-6/tabpot_cgo-res.inp @@ -1,24 +1,19 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT acetone RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW &END GLOBAL &FORCE_EVAL METHOD FIST &MM - &NEIGHBOR_LISTS - VERLET_SKIN [angstrom] 2.0 - &END NEIGHBOR_LISTS &FORCEFIELD - &BOND ATOMS CGO RES - KIND AMBER K [angstrom^-2kcalmol] 0.0 + KIND AMBER R0 [angstrom] 1.800 &END BOND - &NONBONDED &TABPOT ATOMS CGO CGO @@ -33,46 +28,40 @@ PARM_FILE_NAME Pair_CGO-RES.table &END TABPOT &END NONBONDED - &SPLINE EMAX_SPLINE 1E9 EPS_SPLINE 1E-6 R0_NB 1.0 - RCUT_NB 20.0 + RCUT_NB 20.0 &END SPLINE &END FORCEFIELD - + &NEIGHBOR_LISTS + VERLET_SKIN [angstrom] 2.0 + &END NEIGHBOR_LISTS &POISSON &EWALD EWALD_TYPE NONE &END EWALD &END POISSON - &END MM - &SUBSYS &CELL ABC [angstrom] 41.5 41.5 41.5 PERIODIC XYZ &END CELL + &KIND CGO + ELEMENT O + &END KIND + &KIND RES + ELEMENT H + MASS 42.08 + &END KIND &TOPOLOGY + CONN_FILE_FORMAT PSF + CONN_FILE_NAME ../sample_psf/acetone_cg.psf COORD_FILE_FORMAT XYZ COORD_FILE_NAME ../sample_xyz/acetone_cg.xyz MOL_CHECK TRUE - CONN_FILE_FORMAT PSF - CONN_FILE_NAME ../sample_psf/acetone_cg.psf &END TOPOLOGY - - &KIND CGO - ELEMENT O - &END KIND - &KIND RES - ELEMENT H - MASS 42.08 - &END KIND - &END SUBSYS &END FORCE_EVAL - - - diff --git a/tests/Fist/regtest-6/tabpot_res-res.inp b/tests/Fist/regtest-6/tabpot_res-res.inp index 9765023088..e540df7154 100755 --- a/tests/Fist/regtest-6/tabpot_res-res.inp +++ b/tests/Fist/regtest-6/tabpot_res-res.inp @@ -1,24 +1,19 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT acetone RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW &END GLOBAL &FORCE_EVAL METHOD FIST &MM - &NEIGHBOR_LISTS - VERLET_SKIN [angstrom] 2.0 - &END NEIGHBOR_LISTS &FORCEFIELD - &BOND ATOMS CGO RES - KIND AMBER K [angstrom^-2kcalmol] 0.0 + KIND AMBER R0 [angstrom] 1.800 &END BOND - &NONBONDED &TABPOT ATOMS CGO CGO @@ -33,46 +28,40 @@ PARM_FILE_NAME Pair_none.table &END TABPOT &END NONBONDED - &SPLINE EMAX_SPLINE 1E9 EPS_SPLINE 1E-6 R0_NB 1.0 - RCUT_NB 20.0 + RCUT_NB 20.0 &END SPLINE &END FORCEFIELD - + &NEIGHBOR_LISTS + VERLET_SKIN [angstrom] 2.0 + &END NEIGHBOR_LISTS &POISSON &EWALD EWALD_TYPE NONE &END EWALD &END POISSON - &END MM - &SUBSYS &CELL ABC [angstrom] 41.5 41.5 41.5 PERIODIC XYZ &END CELL + &KIND CGO + ELEMENT O + &END KIND + &KIND RES + ELEMENT H + MASS 42.08 + &END KIND &TOPOLOGY + CONN_FILE_FORMAT PSF + CONN_FILE_NAME ../sample_psf/acetone_cg.psf COORD_FILE_FORMAT XYZ COORD_FILE_NAME ../sample_xyz/acetone_cg.xyz MOL_CHECK TRUE - CONN_FILE_FORMAT PSF - CONN_FILE_NAME ../sample_psf/acetone_cg.psf &END TOPOLOGY - - &KIND CGO - ELEMENT O - &END KIND - &KIND RES - ELEMENT H - MASS 42.08 - &END KIND - &END SUBSYS &END FORCE_EVAL - - - diff --git a/tests/Fist/regtest-6/tabpot_total.inp b/tests/Fist/regtest-6/tabpot_total.inp index ec0d07344a..021a0ba6da 100755 --- a/tests/Fist/regtest-6/tabpot_total.inp +++ b/tests/Fist/regtest-6/tabpot_total.inp @@ -1,24 +1,19 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT acetone RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW &END GLOBAL &FORCE_EVAL METHOD FIST &MM - &NEIGHBOR_LISTS - VERLET_SKIN [angstrom] 2.0 - &END NEIGHBOR_LISTS &FORCEFIELD - &BOND ATOMS CGO RES - KIND AMBER K [angstrom^-2kcalmol] 0.0 + KIND AMBER R0 [angstrom] 1.800 &END BOND - &NONBONDED &TABPOT ATOMS CGO CGO @@ -33,46 +28,40 @@ PARM_FILE_NAME Pair_CGO-RES.table &END TABPOT &END NONBONDED - &SPLINE EMAX_SPLINE 1E9 EPS_SPLINE 1E-6 R0_NB 1.0 - RCUT_NB 20.0 + RCUT_NB 20.0 &END SPLINE &END FORCEFIELD - + &NEIGHBOR_LISTS + VERLET_SKIN [angstrom] 2.0 + &END NEIGHBOR_LISTS &POISSON &EWALD EWALD_TYPE NONE &END EWALD &END POISSON - &END MM - &SUBSYS &CELL ABC [angstrom] 41.5 41.5 41.5 PERIODIC XYZ &END CELL + &KIND CGO + ELEMENT O + &END KIND + &KIND RES + ELEMENT H + MASS 42.08 + &END KIND &TOPOLOGY + CONN_FILE_FORMAT PSF + CONN_FILE_NAME ../sample_psf/acetone_cg.psf COORD_FILE_FORMAT XYZ COORD_FILE_NAME ../sample_xyz/acetone_cg.xyz MOL_CHECK TRUE - CONN_FILE_FORMAT PSF - CONN_FILE_NAME ../sample_psf/acetone_cg.psf &END TOPOLOGY - - &KIND CGO - ELEMENT O - &END KIND - &KIND RES - ELEMENT H - MASS 42.08 - &END KIND - &END SUBSYS &END FORCE_EVAL - - - diff --git a/tests/Fist/regtest-6/uo2_buckmorse_nve.inp b/tests/Fist/regtest-6/uo2_buckmorse_nve.inp index 50ba5a6e34..1e0b62e7df 100644 --- a/tests/Fist/regtest-6/uo2_buckmorse_nve.inp +++ b/tests/Fist/regtest-6/uo2_buckmorse_nve.inp @@ -1,3 +1,57 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT uo2_buckmorse_nve + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 20 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &PRINT + &ENERGY + &EACH + MD 1 + &END EACH + &END ENERGY + &SHELL_ENERGY LOW + &EACH + MD 1 + &END EACH + &END SHELL_ENERGY + &END PRINT + &END MD + &PRINT + &RESTART + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY + &EACH + MD 1000 + &END EACH + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1000 + &END EACH + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Fist &MM @@ -5,128 +59,76 @@ &CHARGE ATOM U CHARGE 2.4 - &END + &END CHARGE &CHARGE ATOM O CHARGE -1.2 - &END + &END CHARGE &NONBONDED &BUCKMORSE - atoms U O - F0 [eV*angstrom^-1] 0.04222 A1 [angstrom] 1.63 A2 [angstrom] 1.91 + ATOMS U O B1 [angstrom] 0.163511 B2 [angstrom] 0.163511 - C 0.0 - D [eV] 0.57745 - R0 [angstrom] 2.369 BETA [angstrom^-1] 1.65 + C 0.0 + D [eV] 0.57745 + F0 [eV*angstrom^-1] 0.04222 + R0 [angstrom] 2.369 RCUT 10.4 &END BUCKMORSE &BUCKMORSE - atoms O O - F0 [eV*angstrom^-1] 0.04222 A1 [angstrom] 1.91 A2 [angstrom] 1.91 + ATOMS O O B1 [angstrom] 0.163511 B2 [angstrom] 0.163511 - C [eV*angstrom^6] 3.9506332644 - D [eV] 0.0 - R0 [angstrom] 1.0 BETA [angstrom^-1] 1.0 + C [eV*angstrom^6] 3.9506332644 + D [eV] 0.0 + F0 [eV*angstrom^-1] 0.04222 + R0 [angstrom] 1.0 RCUT 10.4 &END BUCKMORSE &BUCKMORSE - atoms U U - F0 [eV*angstrom^-1] 0.04222 A1 [angstrom] 1.63 A2 [angstrom] 1.63 + ATOMS U U B1 [angstrom] 0.163511 B2 [angstrom] 0.163511 - C 0.0 - D [eV] 0.0 - R0 [angstrom] 1.0 BETA [angstrom^-1] 1.0 + C 0.0 + D [eV] 0.0 + F0 [eV*angstrom^-1] 0.04222 + R0 [angstrom] 1.0 RCUT 10.4 &END BUCKMORSE &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 - GMAX 64 + EWALD_TYPE spme + GMAX 64 &END EWALD &END POISSON &END MM &SUBSYS &CELL - ABC 10.936 10.936 10.936 + ABC 10.936 10.936 10.936 &END CELL - &TOPOLOGY - CONN_FILE ../sample_psf/uo2_2x2x2.psf - CONNECTIVITY UPSF - COORD_FILE ../sample_xyz/uo2_displ.xyz - COORDINATE XYZ - &END TOPOLOGY &KIND U MASS 238.03000 - &END + &END KIND &KIND O MASS 16.000 - &END + &END KIND + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE ../sample_psf/uo2_2x2x2.psf + COORDINATE XYZ + COORD_FILE ../sample_xyz/uo2_displ.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT uo2_buckmorse_nve - PRINT_LEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 20 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &PRINT - &ENERGY - &EACH - MD 1 - &END - &END - &SHELL_ENERGY LOW - &EACH - MD 1 - &END - &END - &END PRINT - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 1 - &END - &END - &VELOCITIES - &EACH - MD 1000 - &END - &END - &STRESS - &EACH - MD 1 - &END - &END - &RESTART - &EACH - MD 5 - &END - &END - &RESTART_HISTORY - &EACH - MD 1000 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-6/water_3_ddist.inp b/tests/Fist/regtest-6/water_3_ddist.inp index 67b17e9656..9667b6ffea 100644 --- a/tests/Fist/regtest-6/water_3_ddist.inp +++ b/tests/Fist/regtest-6/water_3_ddist.inp @@ -1,9 +1,30 @@ +&GLOBAL + PROJECT water_3_ddist + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &COLLECTIVE + COLVAR 1 + INTERMOLECULAR + TARGET -3.78 + &END COLLECTIVE + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -14,12 +35,12 @@ &END CHARGE &SPLINE EMAX_SPLINE 1.0 - &END + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE pme ALPHA .44 + EWALD_TYPE pme NS_MAX 25 &END EWALD &END POISSON @@ -37,31 +58,12 @@ &END DISTANCE_FUNCTION &END COLVAR &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/water_2.xyz COORDINATE xyz + COORD_FILE_NAME ../sample_xyz/water_2.xyz &GENERATE - REORDER CREATE_MOLECULES - &END + REORDER + &END GENERATE &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_3_ddist - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &COLLECTIVE - TARGET -3.78 - INTERMOLECULAR - COLVAR 1 - &END COLLECTIVE - &END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-6/water_3_ddist_g.inp b/tests/Fist/regtest-6/water_3_ddist_g.inp index d83c3de9ab..1ffa4f5ed5 100644 --- a/tests/Fist/regtest-6/water_3_ddist_g.inp +++ b/tests/Fist/regtest-6/water_3_ddist_g.inp @@ -1,9 +1,30 @@ +&GLOBAL + PROJECT water_3_ddist_g + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &COLLECTIVE + COLVAR 1 + INTERMOLECULAR + TARGET -3.78 + &END COLLECTIVE + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -14,12 +35,12 @@ &END CHARGE &SPLINE EMAX_SPLINE 1.0 - &END + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE pme ALPHA .44 + EWALD_TYPE pme NS_MAX 25 &END EWALD &END POISSON @@ -30,54 +51,35 @@ &END CELL &COLVAR &DISTANCE_FUNCTION - &POINT - TYPE GEO_CENTER - ATOMS 4 - &END - &POINT - TYPE GEO_CENTER - ATOMS 6 - &END - &POINT - TYPE GEO_CENTER - ATOMS 6 - &END - &POINT - TYPE GEO_CENTER - ATOMS 1 - &END ATOMS 1 2 3 4 # distance 1 = ( 4 - 6 ) # distance 2 = ( 6 - 1 ) COEFFICIENT -1.0000 + &POINT + ATOMS 4 + TYPE GEO_CENTER + &END POINT + &POINT + ATOMS 6 + TYPE GEO_CENTER + &END POINT + &POINT + ATOMS 6 + TYPE GEO_CENTER + &END POINT + &POINT + ATOMS 1 + TYPE GEO_CENTER + &END POINT &END DISTANCE_FUNCTION &END COLVAR &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/water_2.xyz COORDINATE xyz + COORD_FILE_NAME ../sample_xyz/water_2.xyz &GENERATE - REORDER CREATE_MOLECULES - &END + REORDER + &END GENERATE &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_3_ddist_g - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &COLLECTIVE - TARGET -3.78 - INTERMOLECULAR - COLVAR 1 - &END COLLECTIVE - &END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-6/water_3_dist_centers.inp b/tests/Fist/regtest-6/water_3_dist_centers.inp index 0c767e2612..3142189162 100644 --- a/tests/Fist/regtest-6/water_3_dist_centers.inp +++ b/tests/Fist/regtest-6/water_3_dist_centers.inp @@ -1,9 +1,29 @@ +&GLOBAL + PROJECT water_3_dist_centers + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &COLLECTIVE + COLVAR 1 + INTERMOLECULAR + &END COLLECTIVE + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -15,8 +35,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE pme ALPHA .44 + EWALD_TYPE pme NS_MAX 25 &END EWALD &END POISSON @@ -27,36 +47,18 @@ &END CELL &COLVAR &DISTANCE + POINTS 1 2 &POINT ATOMS 1 2 3 - &END + &END POINT &POINT ATOMS 4 5 6 - &END - POINTS 1 2 + &END POINT &END DISTANCE &END COLVAR &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_2.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_2.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_3_dist_centers - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &COLLECTIVE - COLVAR 1 - INTERMOLECULAR - &END COLLECTIVE - &END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-6/water_3_dist_centers2.inp b/tests/Fist/regtest-6/water_3_dist_centers2.inp index c6bc9e5546..9958e23ea1 100644 --- a/tests/Fist/regtest-6/water_3_dist_centers2.inp +++ b/tests/Fist/regtest-6/water_3_dist_centers2.inp @@ -1,9 +1,29 @@ +&GLOBAL + PROJECT water_3_dist_centers2 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &COLLECTIVE + COLVAR 1 + INTERMOLECULAR + &END COLLECTIVE + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -15,8 +35,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE pme ALPHA .44 + EWALD_TYPE pme NS_MAX 25 &END EWALD &END POISSON @@ -27,37 +47,19 @@ &END CELL &COLVAR &DISTANCE + POINTS 1 2 &POINT ATOMS 1 2 3 - &END + &END POINT &POINT TYPE FIX_POINT XYZ 0.0 0.0 0.0 - &END - POINTS 1 2 + &END POINT &END DISTANCE &END COLVAR &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_2.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_2.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_3_dist_centers2 - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &COLLECTIVE - COLVAR 1 - INTERMOLECULAR - &END COLLECTIVE - &END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-6/water_3_dist_centers3.inp b/tests/Fist/regtest-6/water_3_dist_centers3.inp index 3aa4a10412..483fd26a26 100644 --- a/tests/Fist/regtest-6/water_3_dist_centers3.inp +++ b/tests/Fist/regtest-6/water_3_dist_centers3.inp @@ -1,9 +1,29 @@ +&GLOBAL + PROJECT water_3_dist_centers3 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &COLLECTIVE + COLVAR 1 + INTERMOLECULAR + &END COLLECTIVE + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -15,8 +35,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE pme ALPHA .44 + EWALD_TYPE pme NS_MAX 25 &END EWALD &END POISSON @@ -27,38 +47,20 @@ &END CELL &COLVAR &DISTANCE + POINTS 1 2 &POINT ATOMS 1 2 3 WEIGHTS 1.0 0.0 0.0 - &END + &END POINT &POINT ATOMS 4 5 6 WEIGHTS 1.0 0.0 0.0 - &END - POINTS 1 2 + &END POINT &END DISTANCE &END COLVAR &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_2.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_2.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_3_dist_centers3 - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &COLLECTIVE - COLVAR 1 - INTERMOLECULAR - &END COLLECTIVE - &END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-6/water_3_dist_g.inp b/tests/Fist/regtest-6/water_3_dist_g.inp index a88afa9723..7ff1b4e95c 100644 --- a/tests/Fist/regtest-6/water_3_dist_g.inp +++ b/tests/Fist/regtest-6/water_3_dist_g.inp @@ -1,9 +1,40 @@ +&GLOBAL + PROJECT water_3_dist_g + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &COLLECTIVE + COLVAR 1 + MOLECULE 1 + TARGET 1.8897268 + &END COLLECTIVE + &COLLECTIVE + COLVAR 2 + MOLECULE 1 + TARGET 1.8897268 + &END COLLECTIVE + &COLLECTIVE + COLVAR 3 + MOLECULE 1 + TARGET 3.0859239 + &END COLLECTIVE + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -15,8 +46,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE pme ALPHA .44 + EWALD_TYPE pme NS_MAX 25 &END EWALD &END POISSON @@ -32,62 +63,33 @@ &END COLVAR &COLVAR &DISTANCE - &POINT - TYPE GEO_CENTER - ATOMS 1 - &END - &POINT - TYPE GEO_CENTER - ATOMS 3 - &END ATOMS 1 2 + &POINT + ATOMS 1 + TYPE GEO_CENTER + &END POINT + &POINT + ATOMS 3 + TYPE GEO_CENTER + &END POINT &END DISTANCE &END COLVAR &COLVAR &DISTANCE - &POINT - TYPE GEO_CENTER - ATOMS 2 - &END - &POINT - TYPE GEO_CENTER - ATOMS 3 - &END ATOMS 1 2 + &POINT + ATOMS 2 + TYPE GEO_CENTER + &END POINT + &POINT + ATOMS 3 + TYPE GEO_CENTER + &END POINT &END DISTANCE &END COLVAR &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_2.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_2.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_3_dist_g - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &COLLECTIVE - TARGET 1.8897268 - MOLECULE 1 - COLVAR 1 - &END COLLECTIVE - &COLLECTIVE - TARGET 1.8897268 - MOLECULE 1 - COLVAR 2 - &END COLLECTIVE - &COLLECTIVE - TARGET 3.0859239 - MOLECULE 1 - COLVAR 3 - &END COLLECTIVE - &END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-6/water_3_dist_xyz.inp b/tests/Fist/regtest-6/water_3_dist_xyz.inp index f1e1e69552..c76ace6c30 100644 --- a/tests/Fist/regtest-6/water_3_dist_xyz.inp +++ b/tests/Fist/regtest-6/water_3_dist_xyz.inp @@ -1,9 +1,29 @@ +&GLOBAL + PROJECT water_3_dist_xyz + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &COLLECTIVE + COLVAR 1 + INTERMOLECULAR + &END COLLECTIVE + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -15,8 +35,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE pme ALPHA .44 + EWALD_TYPE pme NS_MAX 25 &END EWALD &END POISSON @@ -27,31 +47,13 @@ &END CELL &COLVAR &DISTANCE - AXIS X ATOMS 1 4 + AXIS X &END DISTANCE &END COLVAR &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_2.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_2.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_3_dist_xyz - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &COLLECTIVE - COLVAR 1 - INTERMOLECULAR - &END COLLECTIVE - &END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-7-1/UO2-2x2x2-conn_user.inp b/tests/Fist/regtest-7-1/UO2-2x2x2-conn_user.inp index 160ca7aed9..4ff47a80c4 100644 --- a/tests/Fist/regtest-7-1/UO2-2x2x2-conn_user.inp +++ b/tests/Fist/regtest-7-1/UO2-2x2x2-conn_user.inp @@ -1,180 +1,181 @@ &GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL low PROJECT UO2-2x2x2-conn_user - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - RUN_TYPE energy + RUN_TYPE energy &END GLOBAL + &FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM U - CHARGE +3.227252 - &END CHARGE - &CHARGE - ATOM O - CHARGE -1.613626 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 566.498 - B [angstrom^-1] 1/0.42056 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &SUBSYS - &CELL - ABC 10.8949 10.8949 10.8949 - &END CELL - &COORD - U 0.000000 0.000000 0.000000 UO2 1 - U 0.000000 2.723735 2.723735 UO2 1 - U 2.723735 0.000000 2.723735 UO2 1 - U 2.723735 2.723735 0.000000 UO2 1 - O 1.361868 1.361868 1.361868 UO2 1 - O 1.361868 1.361868 4.085602 UO2 1 - O 1.361868 4.085602 1.361868 UO2 1 - O 4.085602 1.361868 1.361868 UO2 1 - O 1.361868 4.085602 4.085602 UO2 1 - O 4.085602 1.361868 4.085602 UO2 1 - O 4.085602 4.085602 1.361868 UO2 1 - O 4.085602 4.085602 4.085602 UO2 1 - U 0.000000 0.000000 5.447470 UO2 2 - U 0.000000 2.723735 8.171205 UO2 2 - U 2.723735 0.000000 8.171205 UO2 2 - U 2.723735 2.723735 5.447470 UO2 2 - O 1.361868 1.361868 6.809337 UO2 2 - O 1.361868 1.361868 9.533072 UO2 2 - O 1.361868 4.085602 6.809337 UO2 2 - O 4.085602 1.361868 6.809337 UO2 2 - O 1.361868 4.085602 9.533072 UO2 2 - O 4.085602 1.361868 9.533072 UO2 2 - O 4.085602 4.085602 6.809337 UO2 2 - O 4.085602 4.085602 9.533072 UO2 2 - U 0.000000 5.447470 0.000000 UO2 3 - U 0.000000 8.171205 2.723735 UO2 3 - U 2.723735 5.447470 2.723735 UO2 3 - U 2.723735 8.171205 0.000000 UO2 3 - O 1.361868 6.809337 1.361868 UO2 3 - O 1.361868 6.809337 4.085602 UO2 3 - O 1.361868 9.533072 1.361868 UO2 3 - O 4.085602 6.809337 1.361868 UO2 3 - O 1.361868 9.533072 4.085602 UO2 3 - O 4.085602 6.809337 4.085602 UO2 3 - O 4.085602 9.533072 1.361868 UO2 3 - O 4.085602 9.533072 4.085602 UO2 3 - U 0.000000 5.447470 5.447470 UO2 4 - U 0.000000 8.171205 8.171205 UO2 4 - U 2.723735 5.447470 8.171205 UO2 4 - U 2.723735 8.171205 5.447470 UO2 4 - O 1.361868 6.809337 6.809337 UO2 4 - O 1.361868 6.809337 9.533072 UO2 4 - O 1.361868 9.533072 6.809337 UO2 4 - O 4.085602 6.809337 6.809337 UO2 4 - O 1.361868 9.533072 9.533072 UO2 4 - O 4.085602 6.809337 9.533072 UO2 4 - O 4.085602 9.533072 6.809337 UO2 4 - O 4.085602 9.533072 9.533072 UO2 4 - U 5.447470 0.000000 0.000000 UO2 5 - U 5.447470 2.723735 2.723735 UO2 5 - U 8.171205 0.000000 2.723735 UO2 5 - U 8.171205 2.723735 0.000000 UO2 5 - O 6.809337 1.361868 1.361868 UO2 5 - O 6.809337 1.361868 4.085602 UO2 5 - O 6.809337 4.085602 1.361868 UO2 5 - O 9.533072 1.361868 1.361868 UO2 5 - O 6.809337 4.085602 4.085602 UO2 5 - O 9.533072 1.361868 4.085602 UO2 5 - O 9.533072 4.085602 1.361868 UO2 5 - O 9.533072 4.085602 4.085602 UO2 5 - U 5.447470 0.000000 5.447470 UO2 6 - U 5.447470 2.723735 8.171205 UO2 6 - U 8.171205 0.000000 8.171205 UO2 6 - U 8.171205 2.723735 5.447470 UO2 6 - O 6.809337 1.361868 6.809337 UO2 6 - O 6.809337 1.361868 9.533072 UO2 6 - O 6.809337 4.085602 6.809337 UO2 6 - O 9.533072 1.361868 6.809337 UO2 6 - O 6.809337 4.085602 9.533072 UO2 6 - O 9.533072 1.361868 9.533072 UO2 6 - O 9.533072 4.085602 6.809337 UO2 6 - O 9.533072 4.085602 9.533072 UO2 6 - U 5.447470 5.447470 0.000000 UO2 7 - U 5.447470 8.171205 2.723735 UO2 7 - U 8.171205 5.447470 2.723735 UO2 7 - U 8.171205 8.171205 0.000000 UO2 7 - O 6.809337 6.809337 1.361868 UO2 7 - O 6.809337 6.809337 4.085602 UO2 7 - O 6.809337 9.533072 1.361868 UO2 7 - O 9.533072 6.809337 1.361868 UO2 7 - O 6.809337 9.533072 4.085602 UO2 7 - O 9.533072 6.809337 4.085602 UO2 7 - O 9.533072 9.533072 1.361868 UO2 7 - O 9.533072 9.533072 4.085602 UO2 7 - U 5.447470 5.447470 5.447470 UO2 8 - U 5.447470 8.171205 8.171205 UO2 8 - U 8.171205 5.447470 8.171205 UO2 8 - U 8.171205 8.171205 5.447470 UO2 8 - O 6.809337 6.809337 6.809337 UO2 8 - O 6.809337 6.809337 9.533072 UO2 8 - O 6.809337 9.533072 6.809337 UO2 8 - O 9.533072 6.809337 6.809337 UO2 8 - O 6.809337 9.533072 9.533072 UO2 8 - O 9.533072 6.809337 9.533072 UO2 8 - O 9.533072 9.533072 6.809337 UO2 8 - O 9.533072 9.533072 9.533072 UO2 8 - &END COORD - &PRINT - &CELL - &END CELL - &KINDS - &END KINDS - &TOPOLOGY_INFO - UTIL_INFO - &END TOPOLOGY_INFO - &END PRINT - &TOPOLOGY - CONNECTIVITY user - PARA_RES off - &END TOPOLOGY - &END SUBSYS + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM U + CHARGE +3.227252 + &END CHARGE + &CHARGE + ATOM O + CHARGE -1.613626 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 11272.6 + ATOMS O O + B [angstrom^-1] 1/0.1363 + C [eV*angstrom^6] 134.0 + R1 [angstrom] 1.2 + R2 [angstrom] 2.1 + R3 [angstrom] 2.6 + RCUT [angstrom] 5.2 + &END BUCK4RANGES + &WILLIAMS + A [eV] 566.498 + ATOMS O U + B [angstrom^-1] 1/0.42056 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE replicated + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &SUBSYS + &CELL + ABC 10.8949 10.8949 10.8949 + &END CELL + &COORD + U 0.000000 0.000000 0.000000 UO2 1 + U 0.000000 2.723735 2.723735 UO2 1 + U 2.723735 0.000000 2.723735 UO2 1 + U 2.723735 2.723735 0.000000 UO2 1 + O 1.361868 1.361868 1.361868 UO2 1 + O 1.361868 1.361868 4.085602 UO2 1 + O 1.361868 4.085602 1.361868 UO2 1 + O 4.085602 1.361868 1.361868 UO2 1 + O 1.361868 4.085602 4.085602 UO2 1 + O 4.085602 1.361868 4.085602 UO2 1 + O 4.085602 4.085602 1.361868 UO2 1 + O 4.085602 4.085602 4.085602 UO2 1 + U 0.000000 0.000000 5.447470 UO2 2 + U 0.000000 2.723735 8.171205 UO2 2 + U 2.723735 0.000000 8.171205 UO2 2 + U 2.723735 2.723735 5.447470 UO2 2 + O 1.361868 1.361868 6.809337 UO2 2 + O 1.361868 1.361868 9.533072 UO2 2 + O 1.361868 4.085602 6.809337 UO2 2 + O 4.085602 1.361868 6.809337 UO2 2 + O 1.361868 4.085602 9.533072 UO2 2 + O 4.085602 1.361868 9.533072 UO2 2 + O 4.085602 4.085602 6.809337 UO2 2 + O 4.085602 4.085602 9.533072 UO2 2 + U 0.000000 5.447470 0.000000 UO2 3 + U 0.000000 8.171205 2.723735 UO2 3 + U 2.723735 5.447470 2.723735 UO2 3 + U 2.723735 8.171205 0.000000 UO2 3 + O 1.361868 6.809337 1.361868 UO2 3 + O 1.361868 6.809337 4.085602 UO2 3 + O 1.361868 9.533072 1.361868 UO2 3 + O 4.085602 6.809337 1.361868 UO2 3 + O 1.361868 9.533072 4.085602 UO2 3 + O 4.085602 6.809337 4.085602 UO2 3 + O 4.085602 9.533072 1.361868 UO2 3 + O 4.085602 9.533072 4.085602 UO2 3 + U 0.000000 5.447470 5.447470 UO2 4 + U 0.000000 8.171205 8.171205 UO2 4 + U 2.723735 5.447470 8.171205 UO2 4 + U 2.723735 8.171205 5.447470 UO2 4 + O 1.361868 6.809337 6.809337 UO2 4 + O 1.361868 6.809337 9.533072 UO2 4 + O 1.361868 9.533072 6.809337 UO2 4 + O 4.085602 6.809337 6.809337 UO2 4 + O 1.361868 9.533072 9.533072 UO2 4 + O 4.085602 6.809337 9.533072 UO2 4 + O 4.085602 9.533072 6.809337 UO2 4 + O 4.085602 9.533072 9.533072 UO2 4 + U 5.447470 0.000000 0.000000 UO2 5 + U 5.447470 2.723735 2.723735 UO2 5 + U 8.171205 0.000000 2.723735 UO2 5 + U 8.171205 2.723735 0.000000 UO2 5 + O 6.809337 1.361868 1.361868 UO2 5 + O 6.809337 1.361868 4.085602 UO2 5 + O 6.809337 4.085602 1.361868 UO2 5 + O 9.533072 1.361868 1.361868 UO2 5 + O 6.809337 4.085602 4.085602 UO2 5 + O 9.533072 1.361868 4.085602 UO2 5 + O 9.533072 4.085602 1.361868 UO2 5 + O 9.533072 4.085602 4.085602 UO2 5 + U 5.447470 0.000000 5.447470 UO2 6 + U 5.447470 2.723735 8.171205 UO2 6 + U 8.171205 0.000000 8.171205 UO2 6 + U 8.171205 2.723735 5.447470 UO2 6 + O 6.809337 1.361868 6.809337 UO2 6 + O 6.809337 1.361868 9.533072 UO2 6 + O 6.809337 4.085602 6.809337 UO2 6 + O 9.533072 1.361868 6.809337 UO2 6 + O 6.809337 4.085602 9.533072 UO2 6 + O 9.533072 1.361868 9.533072 UO2 6 + O 9.533072 4.085602 6.809337 UO2 6 + O 9.533072 4.085602 9.533072 UO2 6 + U 5.447470 5.447470 0.000000 UO2 7 + U 5.447470 8.171205 2.723735 UO2 7 + U 8.171205 5.447470 2.723735 UO2 7 + U 8.171205 8.171205 0.000000 UO2 7 + O 6.809337 6.809337 1.361868 UO2 7 + O 6.809337 6.809337 4.085602 UO2 7 + O 6.809337 9.533072 1.361868 UO2 7 + O 9.533072 6.809337 1.361868 UO2 7 + O 6.809337 9.533072 4.085602 UO2 7 + O 9.533072 6.809337 4.085602 UO2 7 + O 9.533072 9.533072 1.361868 UO2 7 + O 9.533072 9.533072 4.085602 UO2 7 + U 5.447470 5.447470 5.447470 UO2 8 + U 5.447470 8.171205 8.171205 UO2 8 + U 8.171205 5.447470 8.171205 UO2 8 + U 8.171205 8.171205 5.447470 UO2 8 + O 6.809337 6.809337 6.809337 UO2 8 + O 6.809337 6.809337 9.533072 UO2 8 + O 6.809337 9.533072 6.809337 UO2 8 + O 9.533072 6.809337 6.809337 UO2 8 + O 6.809337 9.533072 9.533072 UO2 8 + O 9.533072 6.809337 9.533072 UO2 8 + O 9.533072 9.533072 6.809337 UO2 8 + O 9.533072 9.533072 9.533072 UO2 8 + &END COORD + &PRINT + &CELL + &END CELL + &KINDS + &END KINDS + &TOPOLOGY_INFO + UTIL_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY user + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-1/UO2-2x2x2-conn_user_nvt.inp b/tests/Fist/regtest-7-1/UO2-2x2x2-conn_user_nvt.inp index bb8efd7f4f..b95edf0f93 100644 --- a/tests/Fist/regtest-7-1/UO2-2x2x2-conn_user_nvt.inp +++ b/tests/Fist/regtest-7-1/UO2-2x2x2-conn_user_nvt.inp @@ -1,235 +1,237 @@ &GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL low PROJECT UO2-2x2x2-conn_user_nvt - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - RUN_TYPE MD + RUN_TYPE MD &END GLOBAL + &MOTION - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP [fs] 0.5 - TEMPERATURE [K] 300.0 - &THERMOSTAT - REGION MASSIVE - &NOSE - &END NOSE - &END THERMOSTAT - &END MD - &PRINT - &CELL OFF - &EACH - MD 1 - &END EACH - &END CELL - &RESTART - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 10 - &END EACH - &END RESTART - &RESTART_HISTORY OFF - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES OFF - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM U - CHARGE +3.227252 - &END CHARGE - &CHARGE - ATOM O - CHARGE -1.613626 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 566.498 - B [angstrom^-1] 1/0.42056 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &PRINT - &GRID_INFORMATION OFF - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - MD 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - MD 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - ABC 10.8949 10.8949 10.8949 - &END CELL - &COORD - U 0.000000 0.000000 0.000000 UO2 1 - U 0.000000 2.723735 2.723735 UO2 1 - U 2.723735 0.000000 2.723735 UO2 1 - U 2.723735 2.723735 0.000000 UO2 1 - O 1.361868 1.361868 1.361868 UO2 1 - O 1.361868 1.361868 4.085602 UO2 1 - O 1.361868 4.085602 1.361868 UO2 1 - O 4.085602 1.361868 1.361868 UO2 1 - O 1.361868 4.085602 4.085602 UO2 1 - O 4.085602 1.361868 4.085602 UO2 1 - O 4.085602 4.085602 1.361868 UO2 1 - O 4.085602 4.085602 4.085602 UO2 1 - U 0.000000 0.000000 5.447470 UO2 2 - U 0.000000 2.723735 8.171205 UO2 2 - U 2.723735 0.000000 8.171205 UO2 2 - U 2.723735 2.723735 5.447470 UO2 2 - O 1.361868 1.361868 6.809337 UO2 2 - O 1.361868 1.361868 9.533072 UO2 2 - O 1.361868 4.085602 6.809337 UO2 2 - O 4.085602 1.361868 6.809337 UO2 2 - O 1.361868 4.085602 9.533072 UO2 2 - O 4.085602 1.361868 9.533072 UO2 2 - O 4.085602 4.085602 6.809337 UO2 2 - O 4.085602 4.085602 9.533072 UO2 2 - U 0.000000 5.447470 0.000000 UO2 3 - U 0.000000 8.171205 2.723735 UO2 3 - U 2.723735 5.447470 2.723735 UO2 3 - U 2.723735 8.171205 0.000000 UO2 3 - O 1.361868 6.809337 1.361868 UO2 3 - O 1.361868 6.809337 4.085602 UO2 3 - O 1.361868 9.533072 1.361868 UO2 3 - O 4.085602 6.809337 1.361868 UO2 3 - O 1.361868 9.533072 4.085602 UO2 3 - O 4.085602 6.809337 4.085602 UO2 3 - O 4.085602 9.533072 1.361868 UO2 3 - O 4.085602 9.533072 4.085602 UO2 3 - U 0.000000 5.447470 5.447470 UO2 4 - U 0.000000 8.171205 8.171205 UO2 4 - U 2.723735 5.447470 8.171205 UO2 4 - U 2.723735 8.171205 5.447470 UO2 4 - O 1.361868 6.809337 6.809337 UO2 4 - O 1.361868 6.809337 9.533072 UO2 4 - O 1.361868 9.533072 6.809337 UO2 4 - O 4.085602 6.809337 6.809337 UO2 4 - O 1.361868 9.533072 9.533072 UO2 4 - O 4.085602 6.809337 9.533072 UO2 4 - O 4.085602 9.533072 6.809337 UO2 4 - O 4.085602 9.533072 9.533072 UO2 4 - U 5.447470 0.000000 0.000000 UO2 5 - U 5.447470 2.723735 2.723735 UO2 5 - U 8.171205 0.000000 2.723735 UO2 5 - U 8.171205 2.723735 0.000000 UO2 5 - O 6.809337 1.361868 1.361868 UO2 5 - O 6.809337 1.361868 4.085602 UO2 5 - O 6.809337 4.085602 1.361868 UO2 5 - O 9.533072 1.361868 1.361868 UO2 5 - O 6.809337 4.085602 4.085602 UO2 5 - O 9.533072 1.361868 4.085602 UO2 5 - O 9.533072 4.085602 1.361868 UO2 5 - O 9.533072 4.085602 4.085602 UO2 5 - U 5.447470 0.000000 5.447470 UO2 6 - U 5.447470 2.723735 8.171205 UO2 6 - U 8.171205 0.000000 8.171205 UO2 6 - U 8.171205 2.723735 5.447470 UO2 6 - O 6.809337 1.361868 6.809337 UO2 6 - O 6.809337 1.361868 9.533072 UO2 6 - O 6.809337 4.085602 6.809337 UO2 6 - O 9.533072 1.361868 6.809337 UO2 6 - O 6.809337 4.085602 9.533072 UO2 6 - O 9.533072 1.361868 9.533072 UO2 6 - O 9.533072 4.085602 6.809337 UO2 6 - O 9.533072 4.085602 9.533072 UO2 6 - U 5.447470 5.447470 0.000000 UO2 7 - U 5.447470 8.171205 2.723735 UO2 7 - U 8.171205 5.447470 2.723735 UO2 7 - U 8.171205 8.171205 0.000000 UO2 7 - O 6.809337 6.809337 1.361868 UO2 7 - O 6.809337 6.809337 4.085602 UO2 7 - O 6.809337 9.533072 1.361868 UO2 7 - O 9.533072 6.809337 1.361868 UO2 7 - O 6.809337 9.533072 4.085602 UO2 7 - O 9.533072 6.809337 4.085602 UO2 7 - O 9.533072 9.533072 1.361868 UO2 7 - O 9.533072 9.533072 4.085602 UO2 7 - U 5.447470 5.447470 5.447470 UO2 8 - U 5.447470 8.171205 8.171205 UO2 8 - U 8.171205 5.447470 8.171205 UO2 8 - U 8.171205 8.171205 5.447470 UO2 8 - O 6.809337 6.809337 6.809337 UO2 8 - O 6.809337 6.809337 9.533072 UO2 8 - O 6.809337 9.533072 6.809337 UO2 8 - O 9.533072 6.809337 6.809337 UO2 8 - O 6.809337 9.533072 9.533072 UO2 8 - O 9.533072 6.809337 9.533072 UO2 8 - O 9.533072 9.533072 6.809337 UO2 8 - O 9.533072 9.533072 9.533072 UO2 8 - &END COORD + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE [K] 300.0 + TIMESTEP [fs] 0.5 + &THERMOSTAT + REGION MASSIVE + &NOSE + &END NOSE + &END THERMOSTAT + &END MD &PRINT - &CELL - &END CELL - &KINDS - &END KINDS + &CELL OFF + &EACH + MD 1 + &END EACH + &END CELL + &RESTART + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 10 + &END EACH + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES OFF + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &TOPOLOGY - CONNECTIVITY user - PARA_RES off - &END TOPOLOGY - &END SUBSYS +&END MOTION + +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM U + CHARGE +3.227252 + &END CHARGE + &CHARGE + ATOM O + CHARGE -1.613626 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 11272.6 + ATOMS O O + B [angstrom^-1] 1/0.1363 + C [eV*angstrom^6] 134.0 + R1 [angstrom] 1.2 + R2 [angstrom] 2.1 + R3 [angstrom] 2.6 + RCUT [angstrom] 5.2 + &END BUCK4RANGES + &WILLIAMS + A [eV] 566.498 + ATOMS O U + B [angstrom^-1] 1/0.42056 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE replicated + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &PRINT + &GRID_INFORMATION OFF + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + MD 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + MD 1 + &END EACH + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + ABC 10.8949 10.8949 10.8949 + &END CELL + &COORD + U 0.000000 0.000000 0.000000 UO2 1 + U 0.000000 2.723735 2.723735 UO2 1 + U 2.723735 0.000000 2.723735 UO2 1 + U 2.723735 2.723735 0.000000 UO2 1 + O 1.361868 1.361868 1.361868 UO2 1 + O 1.361868 1.361868 4.085602 UO2 1 + O 1.361868 4.085602 1.361868 UO2 1 + O 4.085602 1.361868 1.361868 UO2 1 + O 1.361868 4.085602 4.085602 UO2 1 + O 4.085602 1.361868 4.085602 UO2 1 + O 4.085602 4.085602 1.361868 UO2 1 + O 4.085602 4.085602 4.085602 UO2 1 + U 0.000000 0.000000 5.447470 UO2 2 + U 0.000000 2.723735 8.171205 UO2 2 + U 2.723735 0.000000 8.171205 UO2 2 + U 2.723735 2.723735 5.447470 UO2 2 + O 1.361868 1.361868 6.809337 UO2 2 + O 1.361868 1.361868 9.533072 UO2 2 + O 1.361868 4.085602 6.809337 UO2 2 + O 4.085602 1.361868 6.809337 UO2 2 + O 1.361868 4.085602 9.533072 UO2 2 + O 4.085602 1.361868 9.533072 UO2 2 + O 4.085602 4.085602 6.809337 UO2 2 + O 4.085602 4.085602 9.533072 UO2 2 + U 0.000000 5.447470 0.000000 UO2 3 + U 0.000000 8.171205 2.723735 UO2 3 + U 2.723735 5.447470 2.723735 UO2 3 + U 2.723735 8.171205 0.000000 UO2 3 + O 1.361868 6.809337 1.361868 UO2 3 + O 1.361868 6.809337 4.085602 UO2 3 + O 1.361868 9.533072 1.361868 UO2 3 + O 4.085602 6.809337 1.361868 UO2 3 + O 1.361868 9.533072 4.085602 UO2 3 + O 4.085602 6.809337 4.085602 UO2 3 + O 4.085602 9.533072 1.361868 UO2 3 + O 4.085602 9.533072 4.085602 UO2 3 + U 0.000000 5.447470 5.447470 UO2 4 + U 0.000000 8.171205 8.171205 UO2 4 + U 2.723735 5.447470 8.171205 UO2 4 + U 2.723735 8.171205 5.447470 UO2 4 + O 1.361868 6.809337 6.809337 UO2 4 + O 1.361868 6.809337 9.533072 UO2 4 + O 1.361868 9.533072 6.809337 UO2 4 + O 4.085602 6.809337 6.809337 UO2 4 + O 1.361868 9.533072 9.533072 UO2 4 + O 4.085602 6.809337 9.533072 UO2 4 + O 4.085602 9.533072 6.809337 UO2 4 + O 4.085602 9.533072 9.533072 UO2 4 + U 5.447470 0.000000 0.000000 UO2 5 + U 5.447470 2.723735 2.723735 UO2 5 + U 8.171205 0.000000 2.723735 UO2 5 + U 8.171205 2.723735 0.000000 UO2 5 + O 6.809337 1.361868 1.361868 UO2 5 + O 6.809337 1.361868 4.085602 UO2 5 + O 6.809337 4.085602 1.361868 UO2 5 + O 9.533072 1.361868 1.361868 UO2 5 + O 6.809337 4.085602 4.085602 UO2 5 + O 9.533072 1.361868 4.085602 UO2 5 + O 9.533072 4.085602 1.361868 UO2 5 + O 9.533072 4.085602 4.085602 UO2 5 + U 5.447470 0.000000 5.447470 UO2 6 + U 5.447470 2.723735 8.171205 UO2 6 + U 8.171205 0.000000 8.171205 UO2 6 + U 8.171205 2.723735 5.447470 UO2 6 + O 6.809337 1.361868 6.809337 UO2 6 + O 6.809337 1.361868 9.533072 UO2 6 + O 6.809337 4.085602 6.809337 UO2 6 + O 9.533072 1.361868 6.809337 UO2 6 + O 6.809337 4.085602 9.533072 UO2 6 + O 9.533072 1.361868 9.533072 UO2 6 + O 9.533072 4.085602 6.809337 UO2 6 + O 9.533072 4.085602 9.533072 UO2 6 + U 5.447470 5.447470 0.000000 UO2 7 + U 5.447470 8.171205 2.723735 UO2 7 + U 8.171205 5.447470 2.723735 UO2 7 + U 8.171205 8.171205 0.000000 UO2 7 + O 6.809337 6.809337 1.361868 UO2 7 + O 6.809337 6.809337 4.085602 UO2 7 + O 6.809337 9.533072 1.361868 UO2 7 + O 9.533072 6.809337 1.361868 UO2 7 + O 6.809337 9.533072 4.085602 UO2 7 + O 9.533072 6.809337 4.085602 UO2 7 + O 9.533072 9.533072 1.361868 UO2 7 + O 9.533072 9.533072 4.085602 UO2 7 + U 5.447470 5.447470 5.447470 UO2 8 + U 5.447470 8.171205 8.171205 UO2 8 + U 8.171205 5.447470 8.171205 UO2 8 + U 8.171205 8.171205 5.447470 UO2 8 + O 6.809337 6.809337 6.809337 UO2 8 + O 6.809337 6.809337 9.533072 UO2 8 + O 6.809337 9.533072 6.809337 UO2 8 + O 9.533072 6.809337 6.809337 UO2 8 + O 6.809337 9.533072 9.533072 UO2 8 + O 9.533072 6.809337 9.533072 UO2 8 + O 9.533072 9.533072 6.809337 UO2 8 + O 9.533072 9.533072 9.533072 UO2 8 + &END COORD + &PRINT + &CELL + &END CELL + &KINDS + &END KINDS + &END PRINT + &TOPOLOGY + CONNECTIVITY user + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-1/UO2-2x2x2-coord-0.inp b/tests/Fist/regtest-7-1/UO2-2x2x2-coord-0.inp index 7ba50e9808..6a11c7c43e 100644 --- a/tests/Fist/regtest-7-1/UO2-2x2x2-coord-0.inp +++ b/tests/Fist/regtest-7-1/UO2-2x2x2-coord-0.inp @@ -1,87 +1,88 @@ &GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL low PROJECT UO2-2x2x2-coord-0 - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - RUN_TYPE energy + RUN_TYPE energy &END GLOBAL + &FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM U - CHARGE +3.227252 - &END CHARGE - &CHARGE - ATOM O - CHARGE -1.613626 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 566.498 - B [angstrom^-1] 1/0.42056 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &SUBSYS - &CELL - ABC 10.8949 10.8949 10.8949 - &END CELL - &COORD - @INCLUDE ../sample_cp2k/UO2-2x2x2-coord-1.xyz - &END COORD - &PRINT - &CELL - &END CELL - &KINDS - &END KINDS - &TOPOLOGY_INFO - UTIL_INFO - XYZ_INFO - &END TOPOLOGY_INFO - &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM U + CHARGE +3.227252 + &END CHARGE + &CHARGE + ATOM O + CHARGE -1.613626 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 11272.6 + ATOMS O O + B [angstrom^-1] 1/0.1363 + C [eV*angstrom^6] 134.0 + R1 [angstrom] 1.2 + R2 [angstrom] 2.1 + R3 [angstrom] 2.6 + RCUT [angstrom] 5.2 + &END BUCK4RANGES + &WILLIAMS + A [eV] 566.498 + ATOMS O U + B [angstrom^-1] 1/0.42056 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE replicated + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &SUBSYS + &CELL + ABC 10.8949 10.8949 10.8949 + &END CELL + &COORD +@INCLUDE ../sample_cp2k/UO2-2x2x2-coord-1.xyz + &END COORD + &PRINT + &CELL + &END CELL + &KINDS + &END KINDS + &TOPOLOGY_INFO + UTIL_INFO + XYZ_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-1/UO2-2x2x2-coord-1.inp b/tests/Fist/regtest-7-1/UO2-2x2x2-coord-1.inp index a8a5d2037b..85c22dce7d 100644 --- a/tests/Fist/regtest-7-1/UO2-2x2x2-coord-1.inp +++ b/tests/Fist/regtest-7-1/UO2-2x2x2-coord-1.inp @@ -1,88 +1,89 @@ &GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL low PROJECT UO2-2x2x2-coord-1 - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - RUN_TYPE energy + RUN_TYPE energy &END GLOBAL + &FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM U - CHARGE +3.227252 - &END CHARGE - &CHARGE - ATOM O - CHARGE -1.613626 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 566.498 - B [angstrom^-1] 1/0.42056 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &SUBSYS - &CELL - ABC 10.8949 10.8949 10.8949 - &END CELL - &COORD - &END COORD - &PRINT - &CELL - &END CELL - &KINDS - &END KINDS - &TOPOLOGY_INFO - UTIL_INFO - XYZ_INFO - &END TOPOLOGY_INFO - &END PRINT - &TOPOLOGY - CONNECTIVITY user - COORD_FILE_FORMAT cp2k - COORD_FILE_NAME ../sample_cp2k/UO2-2x2x2-coord-1.xyz - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM U + CHARGE +3.227252 + &END CHARGE + &CHARGE + ATOM O + CHARGE -1.613626 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 11272.6 + ATOMS O O + B [angstrom^-1] 1/0.1363 + C [eV*angstrom^6] 134.0 + R1 [angstrom] 1.2 + R2 [angstrom] 2.1 + R3 [angstrom] 2.6 + RCUT [angstrom] 5.2 + &END BUCK4RANGES + &WILLIAMS + A [eV] 566.498 + ATOMS O U + B [angstrom^-1] 1/0.42056 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE replicated + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &SUBSYS + &CELL + ABC 10.8949 10.8949 10.8949 + &END CELL + &COORD + &END COORD + &PRINT + &CELL + &END CELL + &KINDS + &END KINDS + &TOPOLOGY_INFO + UTIL_INFO + XYZ_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY user + COORD_FILE_FORMAT cp2k + COORD_FILE_NAME ../sample_cp2k/UO2-2x2x2-coord-1.xyz + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-1/UO2-2x2x2-coord-2.inp b/tests/Fist/regtest-7-1/UO2-2x2x2-coord-2.inp index ce6a6db062..3695362a25 100644 --- a/tests/Fist/regtest-7-1/UO2-2x2x2-coord-2.inp +++ b/tests/Fist/regtest-7-1/UO2-2x2x2-coord-2.inp @@ -1,88 +1,89 @@ &GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL low PROJECT UO2-2x2x2-coord-2 - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - RUN_TYPE energy + RUN_TYPE energy &END GLOBAL + &FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM U - CHARGE +3.227252 - &END CHARGE - &CHARGE - ATOM O - CHARGE -1.613626 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 566.498 - B [angstrom^-1] 1/0.42056 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &SUBSYS - &CELL - ABC 10.8949 10.8949 10.8949 - &END CELL - &COORD - SCALED F - &END COORD - &PRINT - &CELL - &END CELL - &KINDS - &END KINDS - &TOPOLOGY_INFO - UTIL_INFO - XYZ_INFO - &END TOPOLOGY_INFO - &END PRINT - &TOPOLOGY - CONNECTIVITY user - COORD_FILE_FORMAT cp2k - COORD_FILE_NAME ../sample_cp2k/UO2-2x2x2-coord-2.xyz - PARA_RES off - &END TOPOLOGY - &END SUBSYS + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM U + CHARGE +3.227252 + &END CHARGE + &CHARGE + ATOM O + CHARGE -1.613626 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 11272.6 + ATOMS O O + B [angstrom^-1] 1/0.1363 + C [eV*angstrom^6] 134.0 + R1 [angstrom] 1.2 + R2 [angstrom] 2.1 + R3 [angstrom] 2.6 + RCUT [angstrom] 5.2 + &END BUCK4RANGES + &WILLIAMS + A [eV] 566.498 + ATOMS O U + B [angstrom^-1] 1/0.42056 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE replicated + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &SUBSYS + &CELL + ABC 10.8949 10.8949 10.8949 + &END CELL + &COORD + SCALED F + &END COORD + &PRINT + &CELL + &END CELL + &KINDS + &END KINDS + &TOPOLOGY_INFO + UTIL_INFO + XYZ_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY user + COORD_FILE_FORMAT cp2k + COORD_FILE_NAME ../sample_cp2k/UO2-2x2x2-coord-2.xyz + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-1/UO2-2x2x2-coord-3.inp b/tests/Fist/regtest-7-1/UO2-2x2x2-coord-3.inp index 73647aec11..70dfa3765f 100644 --- a/tests/Fist/regtest-7-1/UO2-2x2x2-coord-3.inp +++ b/tests/Fist/regtest-7-1/UO2-2x2x2-coord-3.inp @@ -1,85 +1,86 @@ &GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL low PROJECT UO2-2x2x2-coord-3 - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - RUN_TYPE energy + RUN_TYPE energy &END GLOBAL + &FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM U - CHARGE +3.227252 - &END CHARGE - &CHARGE - ATOM O - CHARGE -1.613626 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 566.498 - B [angstrom^-1] 1/0.42056 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &SUBSYS - &CELL - ABC 10.8949 10.8949 10.8949 - &END CELL - &PRINT - &CELL - &END CELL - &KINDS - &END KINDS - &TOPOLOGY_INFO - UTIL_INFO - XYZ_INFO - &END TOPOLOGY_INFO - &END PRINT - &TOPOLOGY - CONNECTIVITY user - COORD_FILE_FORMAT cp2k - COORD_FILE_NAME ../sample_cp2k/UO2-2x2x2-coord-3.xyz - PARA_RES off - &END TOPOLOGY - &END SUBSYS + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM U + CHARGE +3.227252 + &END CHARGE + &CHARGE + ATOM O + CHARGE -1.613626 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 11272.6 + ATOMS O O + B [angstrom^-1] 1/0.1363 + C [eV*angstrom^6] 134.0 + R1 [angstrom] 1.2 + R2 [angstrom] 2.1 + R3 [angstrom] 2.6 + RCUT [angstrom] 5.2 + &END BUCK4RANGES + &WILLIAMS + A [eV] 566.498 + ATOMS O U + B [angstrom^-1] 1/0.42056 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE replicated + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &SUBSYS + &CELL + ABC 10.8949 10.8949 10.8949 + &END CELL + &PRINT + &CELL + &END CELL + &KINDS + &END KINDS + &TOPOLOGY_INFO + UTIL_INFO + XYZ_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY user + COORD_FILE_FORMAT cp2k + COORD_FILE_NAME ../sample_cp2k/UO2-2x2x2-coord-3.xyz + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-1/UO2-2x2x2-coord-scaled-1.inp b/tests/Fist/regtest-7-1/UO2-2x2x2-coord-scaled-1.inp index 50bd49f53d..f5fe8c9d91 100644 --- a/tests/Fist/regtest-7-1/UO2-2x2x2-coord-scaled-1.inp +++ b/tests/Fist/regtest-7-1/UO2-2x2x2-coord-scaled-1.inp @@ -1,90 +1,91 @@ &GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL low PROJECT UO2-2x2x2-coord-scaled-1 - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - RUN_TYPE energy + RUN_TYPE energy &END GLOBAL + &FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM U - CHARGE +3.227252 - &END CHARGE - &CHARGE - ATOM O - CHARGE -1.613626 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 566.498 - B [angstrom^-1] 1/0.42056 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &SUBSYS - &CELL - ABC 10.8949 10.8949 10.8949 - &END CELL - &COORD - SCALED - # the coordinates are read from an external file - &END COORD - &PRINT - &CELL - &END CELL - &KINDS - &END KINDS - &TOPOLOGY_INFO - UTIL_INFO - XYZ_INFO - &END TOPOLOGY_INFO - &END PRINT - &TOPOLOGY - CONNECTIVITY user - COORD_FILE_FORMAT cp2k - COORD_FILE_NAME ../sample_cp2k/UO2-2x2x2-coord-scaled-1.xyz - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM U + CHARGE +3.227252 + &END CHARGE + &CHARGE + ATOM O + CHARGE -1.613626 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 11272.6 + ATOMS O O + B [angstrom^-1] 1/0.1363 + C [eV*angstrom^6] 134.0 + R1 [angstrom] 1.2 + R2 [angstrom] 2.1 + R3 [angstrom] 2.6 + RCUT [angstrom] 5.2 + &END BUCK4RANGES + &WILLIAMS + A [eV] 566.498 + ATOMS O U + B [angstrom^-1] 1/0.42056 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE replicated + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &SUBSYS + &CELL + ABC 10.8949 10.8949 10.8949 + &END CELL + &COORD + SCALED + # the coordinates are read from an external file + &END COORD + &PRINT + &CELL + &END CELL + &KINDS + &END KINDS + &TOPOLOGY_INFO + UTIL_INFO + XYZ_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY user + COORD_FILE_FORMAT cp2k + COORD_FILE_NAME ../sample_cp2k/UO2-2x2x2-coord-scaled-1.xyz + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-1/UO2-4x4x4-autofit.inp b/tests/Fist/regtest-7-1/UO2-4x4x4-autofit.inp index 615b730e3e..9daf0eafca 100644 --- a/tests/Fist/regtest-7-1/UO2-4x4x4-autofit.inp +++ b/tests/Fist/regtest-7-1/UO2-4x4x4-autofit.inp @@ -1,903 +1,905 @@ &GLOBAL + PRINT_LEVEL low PROJECT UO2-4x4x4-autofit - PRINT_LEVEL low - RUN_TYPE geo_opt - WALLTIME 300 + RUN_TYPE geo_opt + WALLTIME 300 &END GLOBAL + &MOTION - &GEO_OPT - OPTIMIZER CG - MAX_ITER 4 - MAX_DR 0.001 - RMS_DR 0.0003 - MAX_FORCE 0.001 - RMS_FORCE 0.0003 - &CG - &LINE_SEARCH - TYPE 2PNT - &2PNT - &END 2PNT - &END LINE_SEARCH - &END CG - &END GEO_OPT - &PRINT - &RESTART - BACKUP_COPIES 0 - &END RESTART - &RESTART_HISTORY OFF - &END RESTART_HISTORY - &STRUCTURE_DATA - POSITION 1 - POSITION 2 - POSITION 3 - POSITION 4 - POSITION 5 - POSITION 6 - &END STRUCTURE_DATA - &END PRINT + &GEO_OPT + MAX_DR 0.001 + MAX_FORCE 0.001 + MAX_ITER 4 + OPTIMIZER CG + RMS_DR 0.0003 + RMS_FORCE 0.0003 + &CG + &LINE_SEARCH + TYPE 2PNT + &2PNT + &END 2PNT + &END LINE_SEARCH + &END CG + &END GEO_OPT + &PRINT + &RESTART + BACKUP_COPIES 0 + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &STRUCTURE_DATA + POSITION 1 + POSITION 2 + POSITION 3 + POSITION 4 + POSITION 5 + POSITION 6 + &END STRUCTURE_DATA + &END PRINT &END MOTION + &FORCE_EVAL - METHOD Fist - STRESS_TENSOR analytical - &MM - &FORCEFIELD - &SHELL O - CORE_CHARGE +1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 70.824 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &SHELL U - CORE_CHARGE -2.84 - SHELL_CHARGE +6.84 - MASS_FRACTION 0.01 - SPRING [eV*angstrom^-2] 171.556 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 20908.03 - B [angstrom^-1] 1/0.129629 - C [eV*angstrom^6] 229.04 - R1 [angstrom] 1.17 - R2 [angstrom] 1.62 - R3 [angstrom] 2.84 - RCUT [angstrom] 10.4 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 844.41 - B [angstrom^-1] 1/0.425243 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_SPLINE [hartree] 1.0E3 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.3 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 32 32 32 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR analytical + &MM + &FORCEFIELD + &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 1/0.129629 + C [eV*angstrom^6] 229.04 + R1 [angstrom] 1.17 + R2 [angstrom] 1.62 + R3 [angstrom] 2.84 + RCUT [angstrom] 10.4 + &END BUCK4RANGES + &WILLIAMS + A [eV] 844.41 + ATOMS O U + B [angstrom^-1] 1/0.425243 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +1.186267 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL + &SHELL U + CORE_CHARGE -2.84 + MASS_FRACTION 0.01 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE +6.84 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SPLINE + EMAX_SPLINE [hartree] 1.0E3 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.3 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 32 32 32 + &RS_GRID + DISTRIBUTION_TYPE replicated + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO + 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UO2-4x4x4-core-forces - PRINT_LEVEL low - RUN_TYPE geo_opt - WALLTIME 300 - &TIMINGS - SORT_BY_SELF_TIME yes - THRESHOLD 0.0 - &END TIMINGS + RUN_TYPE geo_opt + WALLTIME 300 + &TIMINGS + SORT_BY_SELF_TIME yes + THRESHOLD 0.0 + &END TIMINGS &END GLOBAL + &MOTION - &GEO_OPT - OPTIMIZER CG - MAX_ITER 4 - MAX_DR 0.001 - RMS_DR 0.0003 - MAX_FORCE 0.001 - RMS_FORCE 0.0003 - &CG - &LINE_SEARCH - TYPE 2PNT - &2PNT - &END 2PNT - &END LINE_SEARCH - &END CG - &END GEO_OPT - &PRINT - &RESTART - BACKUP_COPIES 0 - &END RESTART - &RESTART_HISTORY OFF - &END RESTART_HISTORY - &STRUCTURE_DATA - POSITION 1 - POSITION 2 - POSITION 3 - POSITION 4 - POSITION 5 - POSITION 6 - &END STRUCTURE_DATA - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR analytical - &MM - &FORCEFIELD - &SHELL O - CORE_CHARGE +1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 70.824 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &SHELL U - CORE_CHARGE -2.84 - SHELL_CHARGE +6.84 - MASS_FRACTION 0.01 - SPRING [eV*angstrom^-2] 171.556 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 20908.03 - B [angstrom^-1] 1/0.129629 - C [eV*angstrom^6] 229.04 - R1 [angstrom] 1.17 - R2 [angstrom] 1.62 - R3 [angstrom] 2.84 - POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 - POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 - RCUT [angstrom] 10.4 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 844.41 - B [angstrom^-1] 1/0.425243 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_SPLINE [hartree] 1.0E3 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.3 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 32 32 32 - &RS_GRID - 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no + DEBUG_STRESS_TENSOR yes + EPS_NO_ERROR_CHECK 1.0E-6 + STOP_ON_MISMATCH off &END DEBUG + &FORCE_EVAL - METHOD Fist - STRESS_TENSOR analytical - &MM - &FORCEFIELD - &SHELL O - CORE_CHARGE +1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 70.824 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &SHELL U - CORE_CHARGE -2.84 - SHELL_CHARGE +6.84 - MASS_FRACTION 0.01 - SPRING [eV*angstrom^-2] 171.556 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 20908.03 - B [angstrom^-1] 1/0.129629 - C [eV*angstrom^6] 229.04 - R1 [angstrom] 1.17 - R2 [angstrom] 1.62 - R3 [angstrom] 2.84 - POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 - POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 - RCUT [angstrom] 10.4 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 844.41 - B [angstrom^-1] 1/0.425243 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 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R3 [angstrom] 2.84 + RCUT [angstrom] 10.4 + &END BUCK4RANGES + &WILLIAMS + A [eV] 844.41 + ATOMS O U + B [angstrom^-1] 1/0.425243 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +1.186267 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL + &SHELL U + CORE_CHARGE -2.84 + MASS_FRACTION 0.01 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE +6.84 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SPLINE + EMAX_SPLINE [hartree] 1.0E3 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.3 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 32 32 32 + &RS_GRID + DISTRIBUTION_TYPE replicated + &END RS_GRID + &END EWALD + &END POISSON + &END MM &PRINT - &CELL - &END CELL + &STRESS_TENSOR + &END 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- &END RESTART_HISTORY - &STRUCTURE_DATA - POSITION 1 - POSITION 2 - POSITION 3 - POSITION 4 - POSITION 5 - POSITION 6 - &END STRUCTURE_DATA - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR analytical - &MM - &FORCEFIELD - &SHELL O - CORE_CHARGE +1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 70.824 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &SHELL U - CORE_CHARGE -2.84 - SHELL_CHARGE +6.84 - MASS_FRACTION 0.01 - SPRING [eV*angstrom^-2] 171.556 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 20908.03 - B [angstrom^-1] 1/0.129629 - C [eV*angstrom^6] 229.04 - R1 [angstrom] 1.17 - R2 [angstrom] 1.62 - R3 [angstrom] 2.84 - POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 - POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 - RCUT [angstrom] 10.4 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 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OFF + &END RESTART_HISTORY + &STRUCTURE_DATA + POSITION 1 + POSITION 2 + POSITION 3 + POSITION 4 + POSITION 5 + POSITION 6 + &END STRUCTURE_DATA &END PRINT - &TOPOLOGY - CONN_FILE_FORMAT OFF - &END TOPOLOGY - &END SUBSYS +&END MOTION + +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR analytical + &MM + &FORCEFIELD + &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 1/0.129629 + C [eV*angstrom^6] 229.04 + POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 + POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 + R1 [angstrom] 1.17 + R2 [angstrom] 1.62 + R3 [angstrom] 2.84 + RCUT [angstrom] 10.4 + &END BUCK4RANGES + &WILLIAMS + A [eV] 844.41 + ATOMS O U + B [angstrom^-1] 1/0.425243 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + 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0.750000 0.875000 0.625000 + U 0.875000 0.750000 0.625000 + U 0.875000 0.875000 0.500000 + O 0.812500 0.812500 0.562500 + O 0.812500 0.812500 0.687500 + O 0.812500 0.937500 0.562500 + O 0.937500 0.812500 0.562500 + O 0.812500 0.937500 0.687500 + O 0.937500 0.812500 0.687500 + O 0.937500 0.937500 0.562500 + O 0.937500 0.937500 0.687500 + U 0.750000 0.750000 0.750000 + U 0.750000 0.875000 0.875000 + U 0.875000 0.750000 0.875000 + U 0.875000 0.875000 0.750000 + O 0.812500 0.812500 0.812500 + O 0.812500 0.812500 0.937500 + O 0.812500 0.937500 0.812500 + O 0.937500 0.812500 0.812500 + O 0.812500 0.937500 0.937500 + O 0.937500 0.812500 0.937500 + O 0.937500 0.937500 0.812500 + O 0.937500 0.937500 0.937500 + &END COORD + &KIND U + &END KIND + &KIND O + &END KIND + &PRINT + &CELL + &END CELL + &END PRINT + &TOPOLOGY + CONN_FILE_FORMAT OFF + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-1/uo2_nvt-1.inp b/tests/Fist/regtest-7-1/uo2_nvt-1.inp index 8881cf2a1b..83f76df8bc 100644 --- a/tests/Fist/regtest-7-1/uo2_nvt-1.inp +++ b/tests/Fist/regtest-7-1/uo2_nvt-1.inp @@ -1,139 +1,139 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT uo2_nvt-1 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + COMVEL_TOL 1.0E-7 + ENSEMBLE nvt + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 1.0 + &PRINT + &ENERGY + &EACH + MD 10 + &END EACH + &END ENERGY + &PROGRAM_RUN_INFO + &END PROGRAM_RUN_INFO + &SHELL_ENERGY OFF + &END SHELL_ENERGY + &END PRINT + &SHELL + TEMPERATURE 25.0 + TEMP_TOL 25.0 + &END SHELL + &THERMOSTAT + REGION MOLECULE + &NOSE + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &CORE_FORCES OFF + &END CORE_FORCES + &CORE_TRAJECTORY + &END CORE_TRAJECTORY + &CORE_VELOCITIES OFF + &END CORE_VELOCITIES + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &SHELL_FORCES OFF + &END SHELL_FORCES + &SHELL_TRAJECTORY + &END SHELL_TRAJECTORY + &SHELL_VELOCITIES OFF + &END SHELL_VELOCITIES + &TRAJECTORY + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Fist &MM &FORCEFIELD - &SHELL U - CORE_CHARGE -2.840000 - SHELL_CHARGE 6.840000 - MASS_FRACTION 0.01 - SPRING [eV*angstrom^-2] 171.556 - - &END SHELL - &SHELL O - # This value is wrong.. but needs for debugging.. - CORE_CHARGE 1.185267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 70.824 - - &END SHELL &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 7.71604938272 + C [eV*angstrom^6] 229.04 + POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 + POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 + R1 1.17 + R2 1.62 + R3 2.84 + RCUT [angstrom] 20.4 + &END BUCK4RANGES &WILLIAMS - atoms U O A [eV] 844.41 + ATOMS U O B [angstrom^-1] 2.35159661652 C [eV*angstrom^6] 0.0 RCUT [angstrom] 20.4 &END WILLIAMS - &BUCK4RANGES - atoms O O - A [eV] 20908.03 - B [angstrom^-1] 7.71604938272 - C [eV*angstrom^6] 229.04 - R1 1.17 - R2 1.62 - R3 2.84 - POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 - POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 - RCUT [angstrom] 20.4 - &END BUCK4RANGES &WILLIAMS - atoms U U A [eV] 0.0 + ATOMS U U B [angstrom^-1] 0.0 C [eV*angstrom^6] 0.0 RCUT [angstrom] 20.4 &END WILLIAMS &END NONBONDED + &SHELL U + CORE_CHARGE -2.840000 + MASS_FRACTION 0.01 + SHELL_CHARGE 6.840000 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SHELL O + # This value is wrong.. but needs for debugging.. + CORE_CHARGE 1.185267 + MASS_FRACTION 0.1 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 - GMAX 32 + EWALD_TYPE spme + GMAX 32 &END EWALD &END POISSON &PRINT &FF_INFO MEDIUM SPLINE_INFO - &END - &END + &END FF_INFO + &END PRINT &END MM &SUBSYS &CELL - ABC 5.468 5.468 5.468 + ABC 5.468 5.468 5.468 &END CELL - &TOPOLOGY - CONN_FILE ../sample_psf/uo2_1x1x1.psf - CONNECTIVITY UPSF - COORD_FILE ../sample_xyz/uo2_displ_12.xyz - COORDINATE XYZ - &END TOPOLOGY &KIND U MASS 238.03000 - &END + &END KIND &KIND O MASS 16.000 - &END + &END KIND &PRINT &ATOMIC_COORDINATES MEDIUM - &END - &END + &END ATOMIC_COORDINATES + &END PRINT + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE ../sample_psf/uo2_1x1x1.psf + COORDINATE XYZ + COORD_FILE ../sample_xyz/uo2_displ_12.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT uo2_nvt-1 - PRINT_LEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE nvt - STEPS 10 - TIMESTEP 1.0 - TEMPERATURE 300.0 - COMVEL_TOL 1.0E-7 - &SHELL - TEMPERATURE 25.0 - TEMP_TOL 25.0 - &END - &THERMOSTAT - REGION MOLECULE - &NOSE - &END - &END - &PRINT - &ENERGY - &EACH - MD 10 - &END - &END - &SHELL_ENERGY OFF - &END - &PROGRAM_RUN_INFO - &END - &END PRINT - &END MD - &PRINT - &TRAJECTORY - &END - &VELOCITIES OFF - &END - &SHELL_TRAJECTORY - &END - &SHELL_VELOCITIES OFF - &END - &SHELL_FORCES OFF - &END - &CORE_TRAJECTORY - &END - &CORE_VELOCITIES OFF - &END - &CORE_FORCES OFF - &END - &RESTART OFF - &END - &RESTART_HISTORY OFF - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-7-1/uo2_nvt.inp b/tests/Fist/regtest-7-1/uo2_nvt.inp index 522fc1af09..4f3d29f874 100644 --- a/tests/Fist/regtest-7-1/uo2_nvt.inp +++ b/tests/Fist/regtest-7-1/uo2_nvt.inp @@ -1,3 +1,61 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT uo2_nvt + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + COMVEL_TOL 1.0E-7 + ENSEMBLE nvt + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 1.0 + &PRINT + &ENERGY + &EACH + MD 10 + &END EACH + &END ENERGY + &PROGRAM_RUN_INFO + &END PROGRAM_RUN_INFO + &SHELL_ENERGY OFF + &END SHELL_ENERGY + &END PRINT + &SHELL + TEMPERATURE 25.0 + TEMP_TOL 25.0 + &END SHELL + &THERMOSTAT + REGION MOLECULE + &NOSE + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &CORE_FORCES OFF + &END CORE_FORCES + &CORE_TRAJECTORY + &END CORE_TRAJECTORY + &CORE_VELOCITIES OFF + &END CORE_VELOCITIES + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &SHELL_FORCES OFF + &END SHELL_FORCES + &SHELL_TRAJECTORY + &END SHELL_TRAJECTORY + &SHELL_VELOCITIES OFF + &END SHELL_VELOCITIES + &TRAJECTORY + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Fist &MM @@ -5,142 +63,84 @@ &CHARGE ATOM U CHARGE 0.0 - &END + &END CHARGE &CHARGE ATOM O CHARGE 0.0 - &END - &SHELL U - CORE_CHARGE -2.840000 - SHELL_CHARGE 6.840000 - MASS_FRACTION 0.01 - SPRING [eV*angstrom^-2] 171.556 - - &END SHELL - &SHELL O - CORE_CHARGE 1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 70.824 - - &END SHELL + &END CHARGE &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 7.71604938272 + C [eV*angstrom^6] 229.04 + POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 + POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 + R1 1.17 + R2 1.62 + R3 2.84 + RCUT [angstrom] 20.4 + &END BUCK4RANGES &WILLIAMS - atoms U O A [eV] 844.41 + ATOMS U O B [angstrom^-1] 2.35159661652 C [eV*angstrom^6] 0.0 RCUT [angstrom] 20.4 &END WILLIAMS - &BUCK4RANGES - atoms O O - A [eV] 20908.03 - B [angstrom^-1] 7.71604938272 - C [eV*angstrom^6] 229.04 - R1 1.17 - R2 1.62 - R3 2.84 - POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 - POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 - RCUT [angstrom] 20.4 - &END BUCK4RANGES &WILLIAMS - atoms U U A [eV] 0.0 + ATOMS U U B [angstrom^-1] 0.0 C [eV*angstrom^6] 0.0 RCUT [angstrom] 20.4 &END WILLIAMS &END NONBONDED + &SHELL U + CORE_CHARGE -2.840000 + MASS_FRACTION 0.01 + SHELL_CHARGE 6.840000 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SHELL O + CORE_CHARGE 1.186267 + MASS_FRACTION 0.1 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 - GMAX 32 + EWALD_TYPE spme + GMAX 32 &END EWALD &END POISSON &PRINT &FF_INFO MEDIUM SPLINE_INFO - &END - &END + &END FF_INFO + &END PRINT &END MM &SUBSYS &CELL - ABC 5.468 5.468 5.468 + ABC 5.468 5.468 5.468 &END CELL - &TOPOLOGY - CONN_FILE ../sample_psf/uo2_1x1x1.psf - CONNECTIVITY UPSF - COORD_FILE ../sample_xyz/uo2_displ_12.xyz - COORDINATE XYZ - &END TOPOLOGY &KIND U MASS 238.03000 - &END + &END KIND &KIND O MASS 16.000 - &END + &END KIND &PRINT &ATOMIC_COORDINATES MEDIUM - &END - &END + &END ATOMIC_COORDINATES + &END PRINT + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE ../sample_psf/uo2_1x1x1.psf + COORDINATE XYZ + COORD_FILE ../sample_xyz/uo2_displ_12.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT uo2_nvt - PRINT_LEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE nvt - STEPS 10 - TIMESTEP 1.0 - TEMPERATURE 300.0 - COMVEL_TOL 1.0E-7 - &SHELL - TEMPERATURE 25.0 - TEMP_TOL 25.0 - &END - &THERMOSTAT - REGION MOLECULE - &NOSE - &END - &END - &PRINT - &ENERGY - &EACH - MD 10 - &END - &END - &SHELL_ENERGY OFF - &END - &PROGRAM_RUN_INFO - &END - &END PRINT - &END MD - &PRINT - &TRAJECTORY - &END - &VELOCITIES OFF - &END - &SHELL_TRAJECTORY - &END - &SHELL_VELOCITIES OFF - &END - &SHELL_FORCES OFF - &END - &CORE_TRAJECTORY - &END - &CORE_VELOCITIES OFF - &END - &CORE_FORCES OFF - &END - &RESTART OFF - &END - &RESTART_HISTORY OFF - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-7-1/uo2_nvt_0.inp b/tests/Fist/regtest-7-1/uo2_nvt_0.inp index 94828b5d89..33fdda6ead 100644 --- a/tests/Fist/regtest-7-1/uo2_nvt_0.inp +++ b/tests/Fist/regtest-7-1/uo2_nvt_0.inp @@ -1,150 +1,150 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT uo2_nvt_0 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + COMVEL_TOL 1.0E-7 + ENSEMBLE nve + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 1.0 + &PRINT + &ENERGY + &EACH + MD 1 + &END EACH + &END ENERGY + &SHELL_ENERGY LOW + &EACH + MD 1 + &END EACH + &END SHELL_ENERGY + &END PRINT + &SHELL + TEMPERATURE 25.0 + TEMP_TOL 25.0 + &END SHELL + &END MD + &PRINT + &CORE_FORCES OFF + &END CORE_FORCES + &CORE_TRAJECTORY + &EACH + MD 1 + &END EACH + &END CORE_TRAJECTORY + &CORE_VELOCITIES OFF + &END CORE_VELOCITIES + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &SHELL_FORCES OFF + &END SHELL_FORCES + &SHELL_TRAJECTORY + &EACH + MD 1 + &END EACH + &END SHELL_TRAJECTORY + &SHELL_VELOCITIES OFF + &END SHELL_VELOCITIES + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Fist &MM &FORCEFIELD &CHARGE ATOM U - CHARGE 4.0 - &END + CHARGE 4.0 + &END CHARGE &CHARGE ATOM O CHARGE -2.0 - &END - &SHELL U - CORE_CHARGE -2.840000 - SHELL_CHARGE 6.840000 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 171.556 - - &END SHELL - &SHELL O - CORE_CHARGE 1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.2 - SPRING [eV*angstrom^-2] 70.824 - - &END SHELL + &END CHARGE &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 7.71604938272 + C [eV*angstrom^6] 229.04 + POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 + POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 + R1 1.17 + R2 1.62 + R3 2.84 + RCUT [angstrom] 2.5 + &END BUCK4RANGES &WILLIAMS - atoms U O A [eV] 844.41 + ATOMS U O B [angstrom^-1] 2.35159661652 C [eV*angstrom^6] 0.0 RCUT [angstrom] 2.5 &END WILLIAMS - &BUCK4RANGES - atoms O O - A [eV] 20908.03 - B [angstrom^-1] 7.71604938272 - C [eV*angstrom^6] 229.04 - R1 1.17 - R2 1.62 - R3 2.84 - POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 - POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 - RCUT [angstrom] 2.5 - &END BUCK4RANGES &WILLIAMS - atoms U U A [eV] 0.0 + ATOMS U U B [angstrom^-1] 0.0 C [eV*angstrom^6] 0.0 RCUT [angstrom] 2.5 &END WILLIAMS &END NONBONDED + &SHELL U + CORE_CHARGE -2.840000 + MASS_FRACTION 0.1 + SHELL_CHARGE 6.840000 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SHELL O + CORE_CHARGE 1.186267 + MASS_FRACTION 0.2 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 - GMAX 64 + EWALD_TYPE spme + GMAX 64 &END EWALD &END POISSON &PRINT &FF_INFO MEDIUM SPLINE_INFO - &END - &END + &END FF_INFO + &END PRINT &END MM &SUBSYS &CELL - ABC 30.0 30.0 30.0 + ABC 30.0 30.0 30.0 &END CELL &COORD - U 0.0 0.0 0.0 - &END - &TOPOLOGY - &END TOPOLOGY + U 0.0 0.0 0.0 + &END COORD &KIND U MASS 238.03000 - &END + &END KIND &KIND O MASS 16.000 - &END + &END KIND &PRINT &ATOMIC_COORDINATES MEDIUM - &END - &END + &END ATOMIC_COORDINATES + &END PRINT + &TOPOLOGY + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT uo2_nvt_0 - PRINT_LEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE nve - STEPS 10 - TIMESTEP 1.0 - TEMPERATURE 300.0 - COMVEL_TOL 1.0E-7 - &SHELL - TEMPERATURE 25.0 - TEMP_TOL 25.0 - &END - &PRINT - &ENERGY - &EACH - MD 1 - &END - &END - &SHELL_ENERGY LOW - &EACH - MD 1 - &END - &END - &END PRINT - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 1 - &END - &END - &VELOCITIES OFF - &END - &SHELL_TRAJECTORY - &EACH - MD 1 - &END - &END - &SHELL_VELOCITIES OFF - &END - &SHELL_FORCES OFF - &END - &CORE_TRAJECTORY - &EACH - MD 1 - &END - &END - &CORE_VELOCITIES OFF - &END - &CORE_FORCES OFF - &END - &RESTART OFF - &END - &RESTART_HISTORY OFF - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-7-1/uo2_nvt_1.inp b/tests/Fist/regtest-7-1/uo2_nvt_1.inp index 2b72b41e05..fd1d438c86 100644 --- a/tests/Fist/regtest-7-1/uo2_nvt_1.inp +++ b/tests/Fist/regtest-7-1/uo2_nvt_1.inp @@ -1,3 +1,66 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT uo2_nvt_1 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + COMVEL_TOL 1.0E-7 + ENSEMBLE nve + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 1.0 + &PRINT + &ENERGY + &EACH + MD 1 + &END EACH + &END ENERGY + &SHELL_ENERGY LOW + &EACH + MD 1 + &END EACH + &END SHELL_ENERGY + &END PRINT + &SHELL + TEMPERATURE 25.0 + TEMP_TOL 25.0 + &END SHELL + &END MD + &PRINT + &CORE_FORCES OFF + &END CORE_FORCES + &CORE_TRAJECTORY + &EACH + MD 1 + &END EACH + &END CORE_TRAJECTORY + &CORE_VELOCITIES OFF + &END CORE_VELOCITIES + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &SHELL_FORCES OFF + &END SHELL_FORCES + &SHELL_TRAJECTORY + &EACH + MD 1 + &END EACH + &END SHELL_TRAJECTORY + &SHELL_VELOCITIES OFF + &END SHELL_VELOCITIES + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Fist &MM @@ -5,152 +68,89 @@ DO_NONBONDED F &CHARGE ATOM U - CHARGE 0.0 - &END + CHARGE 0.0 + &END CHARGE &CHARGE ATOM O - CHARGE 0.0 - &END - &SHELL U - CORE_CHARGE -2.840000 - SHELL_CHARGE 6.840000 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 171.556 - - &END SHELL - &SHELL O - CORE_CHARGE 1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.2 - SPRING [eV*angstrom^-2] 70.824 - - &END SHELL + CHARGE 0.0 + &END CHARGE &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 7.71604938272 + C [eV*angstrom^6] 229.04 + POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 + POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 + R1 1.17 + R2 1.62 + R3 2.84 + RCUT [angstrom] 20.0 + &END BUCK4RANGES &WILLIAMS - atoms U O A [eV] 844.41 + ATOMS U O B [angstrom^-1] 2.35159661652 C [eV*angstrom^6] 0.0 RCUT [angstrom] 20.0 &END WILLIAMS - &BUCK4RANGES - atoms O O - A [eV] 20908.03 - B [angstrom^-1] 7.71604938272 - C [eV*angstrom^6] 229.04 - R1 1.17 - R2 1.62 - R3 2.84 - POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 - POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 - RCUT [angstrom] 20.0 - &END BUCK4RANGES &WILLIAMS - atoms U U A [eV] 0.0 + ATOMS U U B [angstrom^-1] 0.0 C [eV*angstrom^6] 0.0 RCUT [angstrom] 20.0 &END WILLIAMS &END NONBONDED + &SHELL U + CORE_CHARGE -2.840000 + MASS_FRACTION 0.1 + SHELL_CHARGE 6.840000 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SHELL O + CORE_CHARGE 1.186267 + MASS_FRACTION 0.2 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL &SPLINE EMAX_SPLINE 100.00 R0_NB 0.1 - &END + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 - GMAX 32 + EWALD_TYPE spme + GMAX 32 &END EWALD &END POISSON &PRINT &FF_INFO MEDIUM SPLINE_INFO - &END - &END + &END FF_INFO + &END PRINT &END MM &SUBSYS &CELL - ABC 30.0 30.0 30.0 + ABC 30.0 30.0 30.0 &END CELL &COORD - O 0.0 0.0 0.0 - U 5.0 0.0 0.0 - &END - &TOPOLOGY - &END TOPOLOGY + O 0.0 0.0 0.0 + U 5.0 0.0 0.0 + &END COORD &KIND U MASS 238.03000 - &END + &END KIND &KIND O MASS 16.000 - &END + &END KIND &PRINT &ATOMIC_COORDINATES MEDIUM - &END - &END + &END ATOMIC_COORDINATES + &END PRINT + &TOPOLOGY + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT uo2_nvt_1 - PRINT_LEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE nve - STEPS 10 - TIMESTEP 1.0 - TEMPERATURE 300.0 - COMVEL_TOL 1.0E-7 - &SHELL - TEMPERATURE 25.0 - TEMP_TOL 25.0 - &END - &PRINT - &ENERGY - &EACH - MD 1 - &END - &END - &SHELL_ENERGY LOW - &EACH - MD 1 - &END - &END - &END PRINT - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 1 - &END - &END - &VELOCITIES OFF - &END - &SHELL_TRAJECTORY - &EACH - MD 1 - &END - &END - &SHELL_VELOCITIES OFF - &END - &SHELL_FORCES OFF - &END - &CORE_TRAJECTORY - &EACH - MD 1 - &END - &END - &CORE_VELOCITIES OFF - &END - &CORE_FORCES OFF - &END - &RESTART OFF - &END - &RESTART_HISTORY OFF - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-7-1/uo2_nvt_2.inp b/tests/Fist/regtest-7-1/uo2_nvt_2.inp index 4546128504..5e1cfa74c7 100644 --- a/tests/Fist/regtest-7-1/uo2_nvt_2.inp +++ b/tests/Fist/regtest-7-1/uo2_nvt_2.inp @@ -1,3 +1,51 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT uo2_nvt_2 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + COMVEL_TOL 1.0E-7 + ENSEMBLE nve + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 1.0 + &PRINT + &ENERGY + &END ENERGY + &SHELL_ENERGY LOW + &END SHELL_ENERGY + &END PRINT + &SHELL + TEMPERATURE 25.0 + TEMP_TOL 25.0 + &END SHELL + &END MD + &PRINT + &CORE_FORCES OFF + &END CORE_FORCES + &CORE_TRAJECTORY + &END CORE_TRAJECTORY + &CORE_VELOCITIES OFF + &END CORE_VELOCITIES + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &SHELL_FORCES OFF + &END SHELL_FORCES + &SHELL_TRAJECTORY + &END SHELL_TRAJECTORY + &SHELL_VELOCITIES OFF + &END SHELL_VELOCITIES + &TRAJECTORY + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Fist &MM @@ -5,137 +53,89 @@ DO_NONBONDED F &CHARGE ATOM U - CHARGE 0.0 - &END + CHARGE 0.0 + &END CHARGE &CHARGE ATOM O - CHARGE 0.0 - &END - &SHELL U - CORE_CHARGE 6.840000 - SHELL_CHARGE -2.840000 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 171.556 - - &END SHELL - &SHELL O - CORE_CHARGE 1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.2 - SPRING [eV*angstrom^-2] 70.824 - - &END SHELL + CHARGE 0.0 + &END CHARGE &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 7.71604938272 + C [eV*angstrom^6] 229.04 + POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 + POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 + R1 1.17 + R2 1.62 + R3 2.84 + RCUT [angstrom] 20.0 + &END BUCK4RANGES &WILLIAMS - atoms U O A [eV] 844.41 + ATOMS U O B [angstrom^-1] 2.35159661652 C [eV*angstrom^6] 0.0 RCUT [angstrom] 20.0 &END WILLIAMS - &BUCK4RANGES - atoms O O - A [eV] 20908.03 - B [angstrom^-1] 7.71604938272 - C [eV*angstrom^6] 229.04 - R1 1.17 - R2 1.62 - R3 2.84 - POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 - POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 - RCUT [angstrom] 20.0 - &END BUCK4RANGES &WILLIAMS - atoms U U A [eV] 0.0 + ATOMS U U B [angstrom^-1] 0.0 C [eV*angstrom^6] 0.0 RCUT [angstrom] 20.0 &END WILLIAMS &END NONBONDED + &SHELL U + CORE_CHARGE 6.840000 + MASS_FRACTION 0.1 + SHELL_CHARGE -2.840000 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SHELL O + CORE_CHARGE 1.186267 + MASS_FRACTION 0.2 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL &SPLINE EMAX_SPLINE 100.00 R0_NB 0.1 - &END + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 - GMAX 64 + EWALD_TYPE spme + GMAX 64 &END EWALD &END POISSON &PRINT &FF_INFO MEDIUM SPLINE_INFO - &END - &END + &END FF_INFO + &END PRINT &END MM &SUBSYS &CELL - ABC 30.0 30.0 30.0 + ABC 30.0 30.0 30.0 &END CELL &COORD - O 0.0 0.0 0.0 - U 5.0 0.0 0.0 - &END - &TOPOLOGY - &END TOPOLOGY + O 0.0 0.0 0.0 + U 5.0 0.0 0.0 + &END COORD &KIND U MASS 238.03000 - &END + &END KIND &KIND O MASS 16.000 - &END + &END KIND &PRINT &ATOMIC_COORDINATES MEDIUM - &END - &END + &END ATOMIC_COORDINATES + &END PRINT + &TOPOLOGY + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT uo2_nvt_2 - PRINT_LEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE nve - STEPS 10 - TIMESTEP 1.0 - TEMPERATURE 300.0 - COMVEL_TOL 1.0E-7 - &SHELL - TEMPERATURE 25.0 - TEMP_TOL 25.0 - &END - &PRINT - &ENERGY - &END - &SHELL_ENERGY LOW - &END - &END PRINT - &END MD - &PRINT - &TRAJECTORY - &END - &VELOCITIES OFF - &END - &SHELL_TRAJECTORY - &END - &SHELL_VELOCITIES OFF - &END - &SHELL_FORCES OFF - &END - &CORE_TRAJECTORY - &END - &CORE_VELOCITIES OFF - &END - &CORE_FORCES OFF - &END - &RESTART OFF - &END - &RESTART_HISTORY OFF - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-7-1/uo2_nvt_3.inp b/tests/Fist/regtest-7-1/uo2_nvt_3.inp index f52f55bd69..3e7fb1fdfc 100644 --- a/tests/Fist/regtest-7-1/uo2_nvt_3.inp +++ b/tests/Fist/regtest-7-1/uo2_nvt_3.inp @@ -1,3 +1,51 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT uo2_nvt_3 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + COMVEL_TOL 1.0E-7 + ENSEMBLE nve + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 1.0 + &PRINT + &ENERGY + &END ENERGY + &SHELL_ENERGY LOW + &END SHELL_ENERGY + &END PRINT + &SHELL + TEMPERATURE 25.0 + TEMP_TOL 25.0 + &END SHELL + &END MD + &PRINT + &CORE_FORCES OFF + &END CORE_FORCES + &CORE_TRAJECTORY + &END CORE_TRAJECTORY + &CORE_VELOCITIES OFF + &END CORE_VELOCITIES + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &SHELL_FORCES OFF + &END SHELL_FORCES + &SHELL_TRAJECTORY + &END SHELL_TRAJECTORY + &SHELL_VELOCITIES OFF + &END SHELL_VELOCITIES + &TRAJECTORY + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Fist &MM @@ -5,137 +53,89 @@ DO_NONBONDED F &CHARGE ATOM U - CHARGE 0.0 - &END + CHARGE 0.0 + &END CHARGE &CHARGE ATOM O - CHARGE 0.0 - &END - &SHELL U - CORE_CHARGE 6.840000 - SHELL_CHARGE -2.840000 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 171.556 - - &END SHELL - &SHELL O - CORE_CHARGE -3.186267 - SHELL_CHARGE 1.186267 - MASS_FRACTION 0.2 - SPRING [eV*angstrom^-2] 70.824 - - &END SHELL + CHARGE 0.0 + &END CHARGE &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 7.71604938272 + C [eV*angstrom^6] 229.04 + POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 + POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 + R1 1.17 + R2 1.62 + R3 2.84 + RCUT [angstrom] 20.0 + &END BUCK4RANGES &WILLIAMS - atoms U O A [eV] 844.41 + ATOMS U O B [angstrom^-1] 2.35159661652 C [eV*angstrom^6] 0.0 RCUT [angstrom] 20.0 &END WILLIAMS - &BUCK4RANGES - atoms O O - A [eV] 20908.03 - B [angstrom^-1] 7.71604938272 - C [eV*angstrom^6] 229.04 - R1 1.17 - R2 1.62 - R3 2.84 - POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 - POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 - RCUT [angstrom] 20.0 - &END BUCK4RANGES &WILLIAMS - atoms U U A [eV] 0.0 + ATOMS U U B [angstrom^-1] 0.0 C [eV*angstrom^6] 0.0 RCUT [angstrom] 20.0 &END WILLIAMS &END NONBONDED + &SHELL U + CORE_CHARGE 6.840000 + MASS_FRACTION 0.1 + SHELL_CHARGE -2.840000 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SHELL O + CORE_CHARGE -3.186267 + MASS_FRACTION 0.2 + SHELL_CHARGE 1.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL &SPLINE EMAX_SPLINE 100.00 R0_NB 0.1 - &END + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 - GMAX 64 + EWALD_TYPE spme + GMAX 64 &END EWALD &END POISSON &PRINT &FF_INFO MEDIUM SPLINE_INFO - &END - &END + &END FF_INFO + &END PRINT &END MM &SUBSYS &CELL - ABC 30.0 30.0 30.0 + ABC 30.0 30.0 30.0 &END CELL &COORD - O 0.0 0.0 0.0 - U 5.0 0.0 0.0 - &END - &TOPOLOGY - &END TOPOLOGY + O 0.0 0.0 0.0 + U 5.0 0.0 0.0 + &END COORD &KIND U MASS 238.03000 - &END + &END KIND &KIND O MASS 16.000 - &END + &END KIND &PRINT &ATOMIC_COORDINATES MEDIUM - &END - &END + &END ATOMIC_COORDINATES + &END PRINT + &TOPOLOGY + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT uo2_nvt_3 - PRINT_LEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE nve - STEPS 10 - TIMESTEP 1.0 - TEMPERATURE 300.0 - COMVEL_TOL 1.0E-7 - &SHELL - TEMPERATURE 25.0 - TEMP_TOL 25.0 - &END - &PRINT - &ENERGY - &END - &SHELL_ENERGY LOW - &END - &END PRINT - &END MD - &PRINT - &TRAJECTORY - &END - &VELOCITIES OFF - &END - &SHELL_TRAJECTORY - &END - &SHELL_VELOCITIES OFF - &END - &SHELL_FORCES OFF - &END - &CORE_TRAJECTORY - &END - &CORE_VELOCITIES OFF - &END - &CORE_FORCES OFF - &END - &RESTART OFF - &END - &RESTART_HISTORY OFF - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-7-1/uo2_nvt_4.inp b/tests/Fist/regtest-7-1/uo2_nvt_4.inp index fab239fe9d..b50c952bc9 100644 --- a/tests/Fist/regtest-7-1/uo2_nvt_4.inp +++ b/tests/Fist/regtest-7-1/uo2_nvt_4.inp @@ -1,3 +1,51 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT uo2_nvt_4 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + COMVEL_TOL 1.0E-7 + ENSEMBLE nve + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 1.0 + &PRINT + &ENERGY + &END ENERGY + &SHELL_ENERGY LOW + &END SHELL_ENERGY + &END PRINT + &SHELL + TEMPERATURE 25.0 + TEMP_TOL 25.0 + &END SHELL + &END MD + &PRINT + &CORE_FORCES OFF + &END CORE_FORCES + &CORE_TRAJECTORY + &END CORE_TRAJECTORY + &CORE_VELOCITIES OFF + &END CORE_VELOCITIES + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &SHELL_FORCES OFF + &END SHELL_FORCES + &SHELL_TRAJECTORY + &END SHELL_TRAJECTORY + &SHELL_VELOCITIES OFF + &END SHELL_VELOCITIES + &TRAJECTORY + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Fist &MM @@ -5,137 +53,89 @@ DO_NONBONDED F &CHARGE ATOM U - CHARGE 0.0 - &END + CHARGE 0.0 + &END CHARGE &CHARGE ATOM O - CHARGE 0.0 - &END - &SHELL U - CORE_CHARGE -2.840000 - SHELL_CHARGE 6.840000 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 171.556 - - &END SHELL - &SHELL O - CORE_CHARGE -3.186267 - SHELL_CHARGE 1.186267 - MASS_FRACTION 0.2 - SPRING [eV*angstrom^-2] 70.824 - - &END SHELL + CHARGE 0.0 + &END CHARGE &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 7.71604938272 + C [eV*angstrom^6] 229.04 + POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 + POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 + R1 1.17 + R2 1.62 + R3 2.84 + RCUT [angstrom] 20.0 + &END BUCK4RANGES &WILLIAMS - atoms U O A [eV] 844.41 + ATOMS U O B [angstrom^-1] 2.35159661652 C [eV*angstrom^6] 0.0 RCUT [angstrom] 20.0 &END WILLIAMS - &BUCK4RANGES - atoms O O - A [eV] 20908.03 - B [angstrom^-1] 7.71604938272 - C [eV*angstrom^6] 229.04 - R1 1.17 - R2 1.62 - R3 2.84 - POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 - POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 - RCUT [angstrom] 20.0 - &END BUCK4RANGES &WILLIAMS - atoms U U A [eV] 0.0 + ATOMS U U B [angstrom^-1] 0.0 C [eV*angstrom^6] 0.0 RCUT [angstrom] 20.0 &END WILLIAMS &END NONBONDED + &SHELL U + CORE_CHARGE -2.840000 + MASS_FRACTION 0.1 + SHELL_CHARGE 6.840000 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SHELL O + CORE_CHARGE -3.186267 + MASS_FRACTION 0.2 + SHELL_CHARGE 1.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL &SPLINE EMAX_SPLINE 100.00 R0_NB 0.1 - &END + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 - GMAX 64 + EWALD_TYPE spme + GMAX 64 &END EWALD &END POISSON &PRINT &FF_INFO MEDIUM SPLINE_INFO - &END - &END + &END FF_INFO + &END PRINT &END MM &SUBSYS &CELL - ABC 30.0 30.0 30.0 + ABC 30.0 30.0 30.0 &END CELL &COORD - O 0.0 0.0 0.0 - U 5.0 0.0 0.0 - &END - &TOPOLOGY - &END TOPOLOGY + O 0.0 0.0 0.0 + U 5.0 0.0 0.0 + &END COORD &KIND U MASS 238.03000 - &END + &END KIND &KIND O MASS 16.000 - &END + &END KIND &PRINT &ATOMIC_COORDINATES MEDIUM - &END - &END + &END ATOMIC_COORDINATES + &END PRINT + &TOPOLOGY + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT uo2_nvt_4 - PRINT_LEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE nve - STEPS 10 - TIMESTEP 1.0 - TEMPERATURE 300.0 - COMVEL_TOL 1.0E-7 - &SHELL - TEMPERATURE 25.0 - TEMP_TOL 25.0 - &END - &PRINT - &ENERGY - &END - &SHELL_ENERGY LOW - &END - &END PRINT - &END MD - &PRINT - &TRAJECTORY - &END - &VELOCITIES OFF - &END - &SHELL_TRAJECTORY - &END - &SHELL_VELOCITIES OFF - &END - &SHELL_FORCES OFF - &END - &CORE_TRAJECTORY - &END - &CORE_VELOCITIES OFF - &END - &CORE_FORCES OFF - &END - &RESTART OFF - &END - &RESTART_HISTORY OFF - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-7-1/uo2_shell_npe_1.inp b/tests/Fist/regtest-7-1/uo2_shell_npe_1.inp index 9137a06810..0f64b34a13 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_npe_1.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_npe_1.inp @@ -1,138 +1,138 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT uo2_shell_npe_1 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NPE_F + STEPS 20 + TEMPERATURE 300.0 + TEMP_KIND + TIMESTEP 0.5 + &BAROSTAT + PRESSURE 0. + TIMECON 1000 + &END BAROSTAT + &PRINT + &ENERGY + &END ENERGY + &SHELL_ENERGY LOW + &END SHELL_ENERGY + &TEMP_KIND + &END TEMP_KIND + &END PRINT + &SHELL + TEMPERATURE 5 + TEMP_TOL 25 + &END SHELL + &END MD + &PRINT + &CELL + &EACH + MD 1 + &END EACH + &END CELL + &RESTART + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Fist + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD &CHARGE ATOM U CHARGE 4.0 - &END + &END CHARGE &CHARGE ATOM O CHARGE -2.0 - &END - &SHELL U - CORE_CHARGE -2.840000 - SHELL_CHARGE 6.840000 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 171.556 - - &END SHELL - &SHELL O - CORE_CHARGE 1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.2 - SPRING [eV*angstrom^-2] 70.824 - - &END SHELL + &END CHARGE &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 7.71604938272 + C [eV*angstrom^6] 229.04 + POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 + POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 + R1 1.17 + R2 1.62 + R3 2.84 + RCUT 10.4 + &END BUCK4RANGES &WILLIAMS - atoms U O A [eV] 844.41 + ATOMS U O B [angstrom^-1] 2.35159661652 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS - &BUCK4RANGES - atoms O O - A [eV] 20908.03 - B [angstrom^-1] 7.71604938272 - C [eV*angstrom^6] 229.04 - R1 1.17 - R2 1.62 - R3 2.84 - POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 - POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 - RCUT 10.4 - &END BUCK4RANGES &WILLIAMS - atoms U U A [eV] 0.0 + ATOMS U U B [angstrom^-1] 0.0 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS &END NONBONDED + &SHELL U + CORE_CHARGE -2.840000 + MASS_FRACTION 0.1 + SHELL_CHARGE 6.840000 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SHELL O + CORE_CHARGE 1.186267 + MASS_FRACTION 0.2 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 - GMAX 64 + EWALD_TYPE spme + GMAX 64 &END EWALD &END POISSON &END MM &SUBSYS &CELL - ABC 10.936 10.936 10.936 + ABC 10.936 10.936 10.936 &END CELL - &TOPOLOGY - CONN_FILE ../sample_psf/uo2_2x2x2.psf - CONNECTIVITY UPSF - COORD_FILE ../sample_xyz/uo2_displ.xyz - COORDINATE XYZ - &END TOPOLOGY &KIND U MASS 238.03000 - &END + &END KIND &KIND O MASS 16.000 - &END + &END KIND + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE ../sample_psf/uo2_2x2x2.psf + COORDINATE XYZ + COORD_FILE ../sample_xyz/uo2_displ.xyz + &END TOPOLOGY &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PROJECT uo2_shell_npe_1 - PRINT_LEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NPE_F - STEPS 20 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &BAROSTAT - PRESSURE 0. - TIMECON 1000 - &END BAROSTAT - TEMP_KIND - &SHELL - TEMPERATURE 5 - TEMP_TOL 25 - &END - &PRINT - &ENERGY - &END - &SHELL_ENERGY LOW - &END - &TEMP_KIND - &END - &END PRINT - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 1 - &END - &END - &VELOCITIES OFF - &END - &CELL - &EACH - MD 1 - &END - &END - &STRESS - &EACH - MD 1 - &END - &END - &RESTART - &EACH - MD 5 - &END - &END - &RESTART_HISTORY OFF - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-7-1/uo2_shell_npe_2.inp b/tests/Fist/regtest-7-1/uo2_shell_npe_2.inp index b60e7ac9f7..a1a87154c1 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_npe_2.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_npe_2.inp @@ -1,154 +1,152 @@ - -&FORCE_EVAL - METHOD Fist - &MM - &FORCEFIELD - &CHARGE - ATOM U - CHARGE 4.0 - &END - &CHARGE - ATOM O - CHARGE -2.0 - &END - &SHELL U - CORE_CHARGE -2.840000 - SHELL_CHARGE 6.840000 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 171.556 - - &END SHELL - &SHELL O - CORE_CHARGE 1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.2 - SPRING [eV*angstrom^-2] 70.824 - - &END SHELL - &NONBONDED - &WILLIAMS - atoms U O - A [eV] 844.41 - B [angstrom^-1] 2.35159661652 - C [eV*angstrom^6] 0.0 - RCUT 10.4 - &END WILLIAMS - &BUCK4RANGES - atoms O O - A [eV] 20908.03 - B [angstrom^-1] 7.71604938272 - C [eV*angstrom^6] 229.04 - R1 1.17 - R2 1.62 - R3 2.84 - POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 - POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 - RCUT 10.4 - &END BUCK4RANGES - &WILLIAMS - atoms U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT 10.4 - &END WILLIAMS - &END NONBONDED - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA .44 - GMAX 64 - &END EWALD - &END POISSON - &END MM - &SUBSYS - &CELL - ABC 10.936 10.936 10.936 - &END CELL - &TOPOLOGY - CONN_FILE ../sample_psf/uo2_2x2x2.psf - CONNECTIVITY UPSF - COORD_FILE ../sample_xyz/uo2_displ.xyz - COORDINATE XYZ - &END TOPOLOGY - &KIND U - MASS 238.03000 - &END - &KIND O - MASS 16.000 - &END - &END SUBSYS - STRESS_TENSOR ANALYTICAL -&END FORCE_EVAL &GLOBAL PRINT_LEVEL LOW PROJECT uo2_shell_npe_2 RUN_TYPE MD &END GLOBAL + &MOTION &MD ENSEMBLE NPE_F - STEPS 20 - TIMESTEP 0.5 + STEPS 20 TEMPERATURE 300.0 + TEMP_KIND + TIMESTEP 0.5 &BAROSTAT PRESSURE 0. TIMECON 1000 &PRINT &ENERGY - &END - &END + &END ENERGY + &END PRINT &END BAROSTAT - TEMP_KIND - &SHELL - TEMPERATURE 5 - TEMP_TOL 25 - &THERMOSTAT - TYPE NOSE - REGION MASSIVE - &NOSE - LENGTH 6 - YOSHIDA 3 - TIMECON 700 - MTS 2 - &END - &END - &END - &PRINT &ENERGY - &END + &END ENERGY &SHELL_ENERGY LOW - &END + &END SHELL_ENERGY &TEMP_KIND - &END + &END TEMP_KIND &END PRINT + &SHELL + TEMPERATURE 5 + TEMP_TOL 25 + &THERMOSTAT + REGION MASSIVE + TYPE NOSE + &NOSE + LENGTH 6 + MTS 2 + TIMECON 700 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END SHELL &END MD &PRINT - &TRAJECTORY - &EACH - MD 1 - &END - &END - &VELOCITIES OFF - &END &CELL &EACH MD 1 - &END - &END - &STRESS - &EACH - MD 1 - &END - &END + &END EACH + &END CELL &RESTART &EACH MD 5 - &END - &END + &END EACH + &END RESTART &RESTART_HISTORY OFF - &END - &END + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT &END MOTION + +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM U + CHARGE 4.0 + &END CHARGE + &CHARGE + ATOM O + CHARGE -2.0 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 7.71604938272 + C [eV*angstrom^6] 229.04 + POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 + POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 + R1 1.17 + R2 1.62 + R3 2.84 + RCUT 10.4 + &END BUCK4RANGES + &WILLIAMS + A [eV] 844.41 + ATOMS U O + B [angstrom^-1] 2.35159661652 + C [eV*angstrom^6] 0.0 + RCUT 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT 10.4 + &END WILLIAMS + &END NONBONDED + &SHELL U + CORE_CHARGE -2.840000 + MASS_FRACTION 0.1 + SHELL_CHARGE 6.840000 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SHELL O + CORE_CHARGE 1.186267 + MASS_FRACTION 0.2 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL + &END FORCEFIELD + &POISSON + &EWALD + ALPHA .44 + EWALD_TYPE spme + GMAX 64 + &END EWALD + &END POISSON + &END MM + &SUBSYS + &CELL + ABC 10.936 10.936 10.936 + &END CELL + &KIND U + MASS 238.03000 + &END KIND + &KIND O + MASS 16.000 + &END KIND + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE ../sample_psf/uo2_2x2x2.psf + COORDINATE XYZ + COORD_FILE ../sample_xyz/uo2_displ.xyz + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-7-1/uo2_shell_npe_2res.inp b/tests/Fist/regtest-7-1/uo2_shell_npe_2res.inp index 641b833394..987338f017 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_npe_2res.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_npe_2res.inp @@ -1,169 +1,167 @@ -#CPQA DEPENDS uo2_shell_npe_2.inp - -&FORCE_EVAL - METHOD Fist - &MM - &FORCEFIELD - &CHARGE - ATOM U - CHARGE 4.0 - &END - &CHARGE - ATOM O - CHARGE -2.0 - &END - &SHELL U - CORE_CHARGE -2.840000 - SHELL_CHARGE 6.840000 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 171.556 - - &END SHELL - &SHELL O - CORE_CHARGE 1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.2 - SPRING [eV*angstrom^-2] 70.824 - - &END SHELL - &NONBONDED - &WILLIAMS - atoms U O - A [eV] 844.41 - B [angstrom^-1] 2.35159661652 - C [eV*angstrom^6] 0.0 - RCUT 10.4 - &END WILLIAMS - &BUCK4RANGES - atoms O O - A [eV] 20908.03 - B [angstrom^-1] 7.71604938272 - C [eV*angstrom^6] 229.04 - R1 1.17 - R2 1.62 - R3 2.84 - POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 - POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 - RCUT 10.4 - &END BUCK4RANGES - &WILLIAMS - atoms U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT 10.4 - &END WILLIAMS - &END NONBONDED - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA .44 - GMAX 64 - &END EWALD - &END POISSON - &END MM - &SUBSYS - &CELL - ABC 10.936 10.936 10.936 - &END CELL - &TOPOLOGY - CONN_FILE ../sample_psf/uo2_2x2x2.psf - CONNECTIVITY UPSF - COORD_FILE ../sample_xyz/uo2_displ.xyz - COORDINATE XYZ - &END TOPOLOGY - &KIND U - MASS 238.03000 - &END - &KIND O - MASS 16.000 - &END - &END SUBSYS - STRESS_TENSOR ANALYTICAL -&END FORCE_EVAL &GLOBAL PRINT_LEVEL LOW PROJECT uo2_shell_npe_2res RUN_TYPE MD &END GLOBAL + +&EXT_RESTART + RESTART_BAROSTAT + RESTART_CELL + RESTART_CORE_POS T + RESTART_CORE_VELOCITY T + RESTART_COUNTERS T + RESTART_FILE_NAME uo2_shell_npe_2-1.restart + RESTART_POS T + RESTART_SHELL_POS T + RESTART_SHELL_THERMOSTAT + RESTART_SHELL_VELOCITY T + RESTART_VEL T +&END EXT_RESTART + &MOTION &MD ENSEMBLE NPE_F - STEPS 20 - TIMESTEP 0.5 + STEPS 20 TEMPERATURE 300.0 + TEMP_KIND + TIMESTEP 0.5 &BAROSTAT PRESSURE 0. TIMECON 1000 &PRINT &ENERGY - &END - &END + &END ENERGY + &END PRINT &END BAROSTAT - TEMP_KIND - &SHELL - TEMPERATURE 5 - TEMP_TOL 25 - &THERMOSTAT - TYPE NOSE - REGION MASSIVE - &NOSE - LENGTH 6 - YOSHIDA 3 - TIMECON 700 - MTS 2 - &END - &END - &END - &PRINT &ENERGY - &END + &END ENERGY &SHELL_ENERGY LOW - &END + &END SHELL_ENERGY &TEMP_KIND - &END + &END TEMP_KIND &END PRINT + &SHELL + TEMPERATURE 5 + TEMP_TOL 25 + &THERMOSTAT + REGION MASSIVE + TYPE NOSE + &NOSE + LENGTH 6 + MTS 2 + TIMECON 700 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END SHELL &END MD &PRINT - &TRAJECTORY - &EACH - MD 1 - &END - &END - &VELOCITIES OFF - &END &CELL &EACH MD 1 - &END - &END - &STRESS - &EACH - MD 1 - &END - &END + &END EACH + &END CELL &RESTART &EACH MD 5 - &END - &END + &END EACH + &END RESTART &RESTART_HISTORY OFF - &END - &END + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT &END MOTION -&EXT_RESTART - RESTART_FILE_NAME uo2_shell_npe_2-1.restart - RESTART_COUNTERS T - RESTART_POS T - RESTART_VEL T - RESTART_SHELL_POS T - RESTART_SHELL_VELOCITY T - RESTART_CORE_POS T - RESTART_CORE_VELOCITY T - RESTART_SHELL_THERMOSTAT - RESTART_BAROSTAT - RESTART_CELL -&END EXT_RESTART +#CPQA DEPENDS uo2_shell_npe_2.inp +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM U + CHARGE 4.0 + &END CHARGE + &CHARGE + ATOM O + CHARGE -2.0 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 7.71604938272 + C [eV*angstrom^6] 229.04 + POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 + POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 + R1 1.17 + R2 1.62 + R3 2.84 + RCUT 10.4 + &END BUCK4RANGES + &WILLIAMS + A [eV] 844.41 + ATOMS U O + B [angstrom^-1] 2.35159661652 + C [eV*angstrom^6] 0.0 + RCUT 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT 10.4 + &END WILLIAMS + &END NONBONDED + &SHELL U + CORE_CHARGE -2.840000 + MASS_FRACTION 0.1 + SHELL_CHARGE 6.840000 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SHELL O + CORE_CHARGE 1.186267 + MASS_FRACTION 0.2 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL + &END FORCEFIELD + &POISSON + &EWALD + ALPHA .44 + EWALD_TYPE spme + GMAX 64 + &END EWALD + &END POISSON + &END MM + &SUBSYS + &CELL + ABC 10.936 10.936 10.936 + &END CELL + &KIND U + MASS 238.03000 + &END KIND + &KIND O + MASS 16.000 + &END KIND + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE ../sample_psf/uo2_2x2x2.psf + COORDINATE XYZ + COORD_FILE ../sample_xyz/uo2_displ.xyz + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-7-1/uo2_shell_npe_3.inp b/tests/Fist/regtest-7-1/uo2_shell_npe_3.inp index bbfa20fbca..604b989fdf 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_npe_3.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_npe_3.inp @@ -1,150 +1,150 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT uo2_shell_npe_3 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ANNEALING 0.9 + ENSEMBLE NPE_F + STEPS 20 + TEMPERATURE 300.0 + TEMP_KIND + TIMESTEP 0.5 + &BAROSTAT + PRESSURE 0. + TIMECON 1000 + &END BAROSTAT + &PRINT + &ENERGY + &END ENERGY + &SHELL_ENERGY LOW + &END SHELL_ENERGY + &TEMP_KIND + &END TEMP_KIND + &END PRINT + &SHELL + TEMPERATURE 5 + TEMP_TOL 25 + &THERMOSTAT + # TYPE CSVR + REGION MASSIVE + TYPE NOSE + &NOSE + LENGTH 6 + MTS 2 + TIMECON 700 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END SHELL + &END MD + &PRINT + &CELL + &EACH + MD 1 + &END EACH + &END CELL + &RESTART + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Fist + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD &CHARGE ATOM U CHARGE 4.0 - &END + &END CHARGE &CHARGE ATOM O CHARGE -2.0 - &END - &SHELL U - CORE_CHARGE -2.840000 - SHELL_CHARGE 6.840000 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 171.556 - - &END SHELL - &SHELL O - CORE_CHARGE 1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.2 - SPRING [eV*angstrom^-2] 70.824 - - &END SHELL + &END CHARGE &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 7.71604938272 + C [eV*angstrom^6] 229.04 + POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 + POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 + R1 1.17 + R2 1.62 + R3 2.84 + RCUT 10.4 + &END BUCK4RANGES &WILLIAMS - atoms U O A [eV] 844.41 + ATOMS U O B [angstrom^-1] 2.35159661652 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS - &BUCK4RANGES - atoms O O - A [eV] 20908.03 - B [angstrom^-1] 7.71604938272 - C [eV*angstrom^6] 229.04 - R1 1.17 - R2 1.62 - R3 2.84 - POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 - POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 - RCUT 10.4 - &END BUCK4RANGES &WILLIAMS - atoms U U A [eV] 0.0 + ATOMS U U B [angstrom^-1] 0.0 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS &END NONBONDED + &SHELL U + CORE_CHARGE -2.840000 + MASS_FRACTION 0.1 + SHELL_CHARGE 6.840000 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SHELL O + CORE_CHARGE 1.186267 + MASS_FRACTION 0.2 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 - GMAX 64 + EWALD_TYPE spme + GMAX 64 &END EWALD &END POISSON &END MM &SUBSYS &CELL - ABC 10.936 10.936 10.936 + ABC 10.936 10.936 10.936 &END CELL - &TOPOLOGY - CONN_FILE ../sample_psf/uo2_2x2x2.psf - CONNECTIVITY UPSF - COORD_FILE ../sample_xyz/uo2_displ.xyz - COORDINATE XYZ - &END TOPOLOGY &KIND U MASS 238.03000 - &END + &END KIND &KIND O MASS 16.000 - &END + &END KIND + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE ../sample_psf/uo2_2x2x2.psf + COORDINATE XYZ + COORD_FILE ../sample_xyz/uo2_displ.xyz + &END TOPOLOGY &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PROJECT uo2_shell_npe_3 - PRINT_LEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NPE_F - STEPS 20 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &BAROSTAT - PRESSURE 0. - TIMECON 1000 - &END BAROSTAT - TEMP_KIND - ANNEALING 0.9 - &SHELL - TEMPERATURE 5 - TEMP_TOL 25 - &THERMOSTAT - TYPE NOSE -# TYPE CSVR - REGION MASSIVE - &NOSE - LENGTH 6 - YOSHIDA 3 - TIMECON 700 - MTS 2 - &END - &END - &END - &PRINT - &ENERGY - &END - &SHELL_ENERGY LOW - &END - &TEMP_KIND - &END - &END PRINT - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 1 - &END - &END - &VELOCITIES OFF - &END - &CELL - &EACH - MD 1 - &END - &END - &STRESS - &EACH - MD 1 - &END - &END - &RESTART - &EACH - MD 5 - &END - &END - &RESTART_HISTORY OFF - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-7-1/uo2_shell_npe_4.inp b/tests/Fist/regtest-7-1/uo2_shell_npe_4.inp index b83c4b0e25..c9ba45dcb2 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_npe_4.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_npe_4.inp @@ -1,151 +1,151 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT uo2_shell_npe_4 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ANNEALING 0.9 + ANNEALING_CELL 0.9 + ENSEMBLE NPE_F + STEPS 20 + TEMPERATURE 300.0 + TEMP_KIND + TIMESTEP 0.5 + &BAROSTAT + PRESSURE 0. + TIMECON 1000 + &END BAROSTAT + &PRINT + &ENERGY + &END ENERGY + &SHELL_ENERGY LOW + &END SHELL_ENERGY + &TEMP_KIND + &END TEMP_KIND + &END PRINT + &SHELL + TEMPERATURE 5 + TEMP_TOL 25 + &THERMOSTAT + # TYPE CSVR + REGION MASSIVE + TYPE NOSE + &NOSE + LENGTH 6 + MTS 2 + TIMECON 700 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END SHELL + &END MD + &PRINT + &CELL + &EACH + MD 1 + &END EACH + &END CELL + &RESTART + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Fist + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD &CHARGE ATOM U CHARGE 4.0 - &END + &END CHARGE &CHARGE ATOM O CHARGE -2.0 - &END - &SHELL U - CORE_CHARGE -2.840000 - SHELL_CHARGE 6.840000 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 171.556 - - &END SHELL - &SHELL O - CORE_CHARGE 1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.2 - SPRING [eV*angstrom^-2] 70.824 - - &END SHELL + &END CHARGE &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 7.71604938272 + C [eV*angstrom^6] 229.04 + POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 + POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 + R1 1.17 + R2 1.62 + R3 2.84 + RCUT 10.4 + &END BUCK4RANGES &WILLIAMS - atoms U O A [eV] 844.41 + ATOMS U O B [angstrom^-1] 2.35159661652 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS - &BUCK4RANGES - atoms O O - A [eV] 20908.03 - B [angstrom^-1] 7.71604938272 - C [eV*angstrom^6] 229.04 - R1 1.17 - R2 1.62 - R3 2.84 - POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 - POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 - RCUT 10.4 - &END BUCK4RANGES &WILLIAMS - atoms U U A [eV] 0.0 + ATOMS U U B [angstrom^-1] 0.0 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS &END NONBONDED + &SHELL U + CORE_CHARGE -2.840000 + MASS_FRACTION 0.1 + SHELL_CHARGE 6.840000 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SHELL O + CORE_CHARGE 1.186267 + MASS_FRACTION 0.2 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 - GMAX 64 + EWALD_TYPE spme + GMAX 64 &END EWALD &END POISSON &END MM &SUBSYS &CELL - ABC 10.936 10.936 10.936 + ABC 10.936 10.936 10.936 &END CELL - &TOPOLOGY - CONN_FILE ../sample_psf/uo2_2x2x2.psf - CONNECTIVITY UPSF - COORD_FILE ../sample_xyz/uo2_displ.xyz - COORDINATE XYZ - &END TOPOLOGY &KIND U MASS 238.03000 - &END + &END KIND &KIND O MASS 16.000 - &END + &END KIND + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE ../sample_psf/uo2_2x2x2.psf + COORDINATE XYZ + COORD_FILE ../sample_xyz/uo2_displ.xyz + &END TOPOLOGY &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PROJECT uo2_shell_npe_4 - PRINT_LEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NPE_F - STEPS 20 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &BAROSTAT - PRESSURE 0. - TIMECON 1000 - &END BAROSTAT - TEMP_KIND - ANNEALING 0.9 - ANNEALING_CELL 0.9 - &SHELL - TEMPERATURE 5 - TEMP_TOL 25 - &THERMOSTAT - TYPE NOSE -# TYPE CSVR - REGION MASSIVE - &NOSE - LENGTH 6 - YOSHIDA 3 - TIMECON 700 - MTS 2 - &END - &END - &END - &PRINT - &ENERGY - &END - &SHELL_ENERGY LOW - &END - &TEMP_KIND - &END - &END PRINT - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 1 - &END - &END - &VELOCITIES OFF - &END - &CELL - &EACH - MD 1 - &END - &END - &STRESS - &EACH - MD 1 - &END - &END - &RESTART - &EACH - MD 5 - &END - &END - &RESTART_HISTORY OFF - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-7-1/uo2_shell_npe_5.inp b/tests/Fist/regtest-7-1/uo2_shell_npe_5.inp index 6f241795ed..65648febd8 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_npe_5.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_npe_5.inp @@ -1,152 +1,152 @@ -&FORCE_EVAL - METHOD Fist - &MM - &FORCEFIELD - &CHARGE - ATOM U - CHARGE 4.0 - &END - &CHARGE - ATOM O - CHARGE -2.0 - &END - &SHELL U - CORE_CHARGE -2.840000 - SHELL_CHARGE 6.840000 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 171.556 - - &END SHELL - &SHELL O - CORE_CHARGE 1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.2 - SPRING [eV*angstrom^-2] 70.824 - - &END SHELL - &NONBONDED - &WILLIAMS - atoms U O - A [eV] 844.41 - B [angstrom^-1] 2.35159661652 - C [eV*angstrom^6] 0.0 - RCUT 10.4 - &END WILLIAMS - &BUCK4RANGES - atoms O O - A [eV] 20908.03 - B [angstrom^-1] 7.71604938272 - C [eV*angstrom^6] 229.04 - R1 1.17 - R2 1.62 - R3 2.84 - POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 - POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 - RCUT 10.4 - &END BUCK4RANGES - &WILLIAMS - atoms U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT 10.4 - &END WILLIAMS - &END NONBONDED - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA .44 - GMAX 64 - &END EWALD - &END POISSON - &END MM - &SUBSYS - &CELL - ABC 10.936 10.936 10.936 - &END CELL - &TOPOLOGY - CONN_FILE ../sample_psf/uo2_2x2x2.psf - CONNECTIVITY UPSF - COORD_FILE ../sample_xyz/uo2_displ.xyz - COORDINATE XYZ - &END TOPOLOGY - &KIND U - MASS 238.03000 - &END - &KIND O - MASS 16.000 - &END - &END SUBSYS - STRESS_TENSOR ANALYTICAL -&END FORCE_EVAL &GLOBAL - PROJECT uo2_shell_npe_5 PRINT_LEVEL LOW + PROJECT uo2_shell_npe_5 RUN_TYPE MD &END GLOBAL + &MOTION &MD ENSEMBLE NPE_I - STEPS 20 - TIMESTEP 0.5 + STEPS 20 TEMPERATURE 300.0 + TEMP_KIND + TIMESTEP 0.5 &BAROSTAT PRESSURE 0. TIMECON 1000 &PRINT &ENERGY - &END - &END + &END ENERGY + &END PRINT &END BAROSTAT - TEMP_KIND - &SHELL - TEMPERATURE 5 - TEMP_TOL 25 - &THERMOSTAT - TYPE NOSE - REGION MASSIVE - &NOSE - LENGTH 6 - YOSHIDA 3 - TIMECON 700 - MTS 2 - &END - &END - &END &PRINT &ENERGY - &END + &END ENERGY &SHELL_ENERGY LOW - &END + &END SHELL_ENERGY &TEMP_KIND - &END + &END TEMP_KIND &END PRINT + &SHELL + TEMPERATURE 5 + TEMP_TOL 25 + &THERMOSTAT + REGION MASSIVE + TYPE NOSE + &NOSE + LENGTH 6 + MTS 2 + TIMECON 700 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END SHELL &END MD &PRINT - &TRAJECTORY - &EACH - MD 1 - &END - &END - &VELOCITIES OFF - &END &CELL &EACH MD 1 - &END - &END - &STRESS - &EACH - MD 1 - &END - &END + &END EACH + &END CELL &RESTART &EACH MD 5 - &END - &END + &END EACH + &END RESTART &RESTART_HISTORY OFF - &END - &END + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT &END MOTION + +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM U + CHARGE 4.0 + &END CHARGE + &CHARGE + ATOM O + CHARGE -2.0 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 7.71604938272 + C [eV*angstrom^6] 229.04 + POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 + POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 + R1 1.17 + R2 1.62 + R3 2.84 + RCUT 10.4 + &END BUCK4RANGES + &WILLIAMS + A [eV] 844.41 + ATOMS U O + B [angstrom^-1] 2.35159661652 + C [eV*angstrom^6] 0.0 + RCUT 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT 10.4 + &END WILLIAMS + &END NONBONDED + &SHELL U + CORE_CHARGE -2.840000 + MASS_FRACTION 0.1 + SHELL_CHARGE 6.840000 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SHELL O + CORE_CHARGE 1.186267 + MASS_FRACTION 0.2 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL + &END FORCEFIELD + &POISSON + &EWALD + ALPHA .44 + EWALD_TYPE spme + GMAX 64 + &END EWALD + &END POISSON + &END MM + &SUBSYS + &CELL + ABC 10.936 10.936 10.936 + &END CELL + &KIND U + MASS 238.03000 + &END KIND + &KIND O + MASS 16.000 + &END KIND + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE ../sample_psf/uo2_2x2x2.psf + COORDINATE XYZ + COORD_FILE ../sample_xyz/uo2_displ.xyz + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-7-1/uo2_shell_npe_6.inp b/tests/Fist/regtest-7-1/uo2_shell_npe_6.inp index d3a686da93..b002a09f61 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_npe_6.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_npe_6.inp @@ -1,155 +1,155 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT uo2_shell_npe_6 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NPE_F + STEPS 20 + TEMPERATURE 300.0 + TEMP_KIND + TIMESTEP 0.5 + &BAROSTAT + PRESSURE 0. + TEMPERATURE 100 + TEMP_TOL 10 + TIMECON 1000 + &PRINT + &ENERGY + &END ENERGY + &END PRINT + &END BAROSTAT + &PRINT + &ENERGY + &END ENERGY + &SHELL_ENERGY LOW + &END SHELL_ENERGY + &TEMP_KIND + &END TEMP_KIND + &END PRINT + &SHELL + TEMPERATURE 5 + TEMP_TOL 25 + &THERMOSTAT + # TYPE CSVR + REGION MASSIVE + TYPE NOSE + &NOSE + LENGTH 6 + MTS 2 + TIMECON 700 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END SHELL + &END MD + &PRINT + &CELL + &EACH + MD 1 + &END EACH + &END CELL + &RESTART + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Fist + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD &CHARGE ATOM U CHARGE 4.0 - &END + &END CHARGE &CHARGE ATOM O CHARGE -2.0 - &END - &SHELL U - CORE_CHARGE -2.840000 - SHELL_CHARGE 6.840000 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 171.556 - - &END SHELL - &SHELL O - CORE_CHARGE 1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.2 - SPRING [eV*angstrom^-2] 70.824 - - &END SHELL + &END CHARGE &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 7.71604938272 + C [eV*angstrom^6] 229.04 + POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 + POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 + R1 1.17 + R2 1.62 + R3 2.84 + RCUT 10.4 + &END BUCK4RANGES &WILLIAMS - atoms U O A [eV] 844.41 + ATOMS U O B [angstrom^-1] 2.35159661652 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS - &BUCK4RANGES - atoms O O - A [eV] 20908.03 - B [angstrom^-1] 7.71604938272 - C [eV*angstrom^6] 229.04 - R1 1.17 - R2 1.62 - R3 2.84 - POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 - POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 - RCUT 10.4 - &END BUCK4RANGES &WILLIAMS - atoms U U A [eV] 0.0 + ATOMS U U B [angstrom^-1] 0.0 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS &END NONBONDED + &SHELL U + CORE_CHARGE -2.840000 + MASS_FRACTION 0.1 + SHELL_CHARGE 6.840000 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SHELL O + CORE_CHARGE 1.186267 + MASS_FRACTION 0.2 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 - GMAX 64 + EWALD_TYPE spme + GMAX 64 &END EWALD &END POISSON &END MM &SUBSYS &CELL - ABC 10.936 10.936 10.936 + ABC 10.936 10.936 10.936 &END CELL - &TOPOLOGY - CONN_FILE ../sample_psf/uo2_2x2x2.psf - CONNECTIVITY UPSF - COORD_FILE ../sample_xyz/uo2_displ.xyz - COORDINATE XYZ - &END TOPOLOGY &KIND U MASS 238.03000 - &END + &END KIND &KIND O MASS 16.000 - &END + &END KIND + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE ../sample_psf/uo2_2x2x2.psf + COORDINATE XYZ + COORD_FILE ../sample_xyz/uo2_displ.xyz + &END TOPOLOGY &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PROJECT uo2_shell_npe_6 - PRINT_LEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NPE_F - STEPS 20 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &BAROSTAT - PRESSURE 0. - TIMECON 1000 - TEMPERATURE 100 - TEMP_TOL 10 - &PRINT - &ENERGY - &END - &END - &END BAROSTAT - TEMP_KIND - &SHELL - TEMPERATURE 5 - TEMP_TOL 25 - &THERMOSTAT - TYPE NOSE -# TYPE CSVR - REGION MASSIVE - &NOSE - LENGTH 6 - YOSHIDA 3 - TIMECON 700 - MTS 2 - &END - &END - &END - &PRINT - &ENERGY - &END - &SHELL_ENERGY LOW - &END - &TEMP_KIND - &END - &END PRINT - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 1 - &END - &END - &VELOCITIES OFF - &END - &CELL - &EACH - MD 1 - &END - &END - &STRESS - &EACH - MD 1 - &END - &END - &RESTART - &EACH - MD 5 - &END - &END - &RESTART_HISTORY OFF - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-7-1/uo2_shell_npt300.inp b/tests/Fist/regtest-7-1/uo2_shell_npt300.inp index e2c6134c7c..a4bced68b5 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_npt300.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_npt300.inp @@ -1,144 +1,143 @@ - -&FORCE_EVAL - METHOD Fist - &MM - &FORCEFIELD - &CHARGE - ATOM U - CHARGE 4.0 - &END - &CHARGE - ATOM O - CHARGE -2.0 - &END - &SHELL U - CORE_CHARGE -2.840000 - SHELL_CHARGE 6.840000 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 171.556 - - &END SHELL - &SHELL O - CORE_CHARGE 1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.2 - SPRING [eV*angstrom^-2] 70.824 - - &END SHELL - &NONBONDED - &WILLIAMS - atoms U O - A [eV] 844.41 - B [angstrom^-1] 2.35159661652 - C [eV*angstrom^6] 0.0 - RCUT 10.4 - &END WILLIAMS - &BUCK4RANGES - atoms O O - A [eV] 20908.03 - B [angstrom^-1] 7.71604938272 - C [eV*angstrom^6] 229.04 - R1 1.17 - R2 1.62 - R3 2.84 - POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 - POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 - RCUT 10.4 - &END BUCK4RANGES - &WILLIAMS - atoms U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT 10.4 - &END WILLIAMS - &END NONBONDED - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA .44 - GMAX 64 - &END EWALD - &END POISSON - &END MM - &SUBSYS - &CELL - ABC 10.936 10.936 10.936 - &END CELL - &TOPOLOGY - CONN_FILE ../sample_psf/uo2_2x2x2.psf - CONNECTIVITY UPSF - COORD_FILE ../sample_xyz/uo2_displ.xyz - COORDINATE XYZ - &END TOPOLOGY - &KIND U - MASS 238.03000 - &END - &KIND O - MASS 16.000 - &END - &END SUBSYS - STRESS_TENSOR ANALYTICAL -&END FORCE_EVAL &GLOBAL PRINT_LEVEL LOW PROJECT uo2_shell_npt300 RUN_TYPE MD &END GLOBAL + &MOTION &MD ENSEMBLE NPT_F - STEPS 20 - TIMESTEP 0.5 + STEPS 20 TEMPERATURE 300.0 + TIMESTEP 0.5 &BAROSTAT PRESSURE 0. TIMECON 1000 &END BAROSTAT + &PRINT + &ENERGY + &END ENERGY + &SHELL_ENERGY LOW + &END SHELL_ENERGY + &END PRINT &THERMOSTAT REGION MOLECULE &NOSE LENGTH 6 - YOSHIDA 3 - TIMECON 1000 MTS 2 + TIMECON 1000 + YOSHIDA 3 &END NOSE - &END - &PRINT - &ENERGY - &END - &SHELL_ENERGY LOW - &END - &END PRINT + &END THERMOSTAT &END MD &PRINT - &TRAJECTORY - &EACH - MD 1 - &END - &END - &VELOCITIES - &EACH - MD 1000 - &END - &END &CELL &EACH MD 1 - &END - &END - &STRESS - &END + &END EACH + &END CELL &RESTART &EACH MD 5 - &END - &END + &END EACH + &END RESTART &RESTART_HISTORY &EACH MD 1000 - &END - &END - &END + &END EACH + &END RESTART_HISTORY + &STRESS + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1000 + &END EACH + &END VELOCITIES + &END PRINT &END MOTION + +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM U + CHARGE 4.0 + &END CHARGE + &CHARGE + ATOM O + CHARGE -2.0 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 7.71604938272 + C [eV*angstrom^6] 229.04 + POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 + POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 + R1 1.17 + R2 1.62 + R3 2.84 + RCUT 10.4 + &END BUCK4RANGES + &WILLIAMS + A [eV] 844.41 + ATOMS U O + B [angstrom^-1] 2.35159661652 + C [eV*angstrom^6] 0.0 + RCUT 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT 10.4 + &END WILLIAMS + &END NONBONDED + &SHELL U + CORE_CHARGE -2.840000 + MASS_FRACTION 0.1 + SHELL_CHARGE 6.840000 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SHELL O + CORE_CHARGE 1.186267 + MASS_FRACTION 0.2 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL + &END FORCEFIELD + &POISSON + &EWALD + ALPHA .44 + EWALD_TYPE spme + GMAX 64 + &END EWALD + &END POISSON + &END MM + &SUBSYS + &CELL + ABC 10.936 10.936 10.936 + &END CELL + &KIND U + MASS 238.03000 + &END KIND + &KIND O + MASS 16.000 + &END KIND + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE ../sample_psf/uo2_2x2x2.psf + COORDINATE XYZ + COORD_FILE ../sample_xyz/uo2_displ.xyz + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-7-1/uo2_shell_npt_dsc.inp b/tests/Fist/regtest-7-1/uo2_shell_npt_dsc.inp index eb71cd6e01..23d8548d29 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_npt_dsc.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_npt_dsc.inp @@ -1,112 +1,114 @@ -&FORCE_EVAL - METHOD Fist - &MM -@include pmeis_forcefield.inc - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA .44 - GMAX 64 - &END EWALD - &END POISSON - &END MM - &SUBSYS - &CELL - ABC 10.936 10.936 10.936 - &END CELL - &TOPOLOGY - CONN_FILE ../sample_psf/uo2_2x2x2.psf - CONNECTIVITY UPSF - COORD_FILE ../sample_xyz/uo2_displ.xyz - COORDINATE XYZ - &END TOPOLOGY - &KIND U - MASS 238.03000 - &END - &KIND O - MASS 16.000 - &END - &END SUBSYS - STRESS_TENSOR ANALYTICAL -&END FORCE_EVAL &GLOBAL - PROJECT uo2_shell_npt_dsc PRINT_LEVEL LOW + PROJECT uo2_shell_npt_dsc RUN_TYPE MD &END GLOBAL + &MOTION &MD ENSEMBLE NPT_F - STEPS 10 - TIMESTEP 1.5 + STEPS 10 TEMPERATURE 2000.0 + TIMESTEP 1.5 &BAROSTAT PRESSURE 0. TIMECON 1000 &END BAROSTAT + &PRINT + &ENERGY + &END ENERGY + &SHELL_ENERGY LOW + &END SHELL_ENERGY + &END PRINT + &SHELL + TEMPERATURE 1.0 + ## TEMP_TOL 25.0 + &THERMOSTAT + REGION GLOBAL + TYPE NOSE + &NOSE + LENGTH 6 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END SHELL &THERMOSTAT REGION MOLECULE &NOSE LENGTH 6 - YOSHIDA 3 - TIMECON 1000 MTS 2 + TIMECON 1000 + YOSHIDA 3 &END NOSE - &END - &SHELL - TEMPERATURE 1.0 -## TEMP_TOL 25.0 - &THERMOSTAT - TYPE NOSE - REGION GLOBAL - &NOSE - LENGTH 6 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END - &END - &END - &PRINT - &ENERGY - &END - &SHELL_ENERGY LOW - &END - &END PRINT + &END THERMOSTAT &END MD + &PRINT + &RESTART + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY + &EACH + MD 1000 + &END EACH + &END RESTART_HISTORY + &STRESS + &END STRESS + &TRAJECTORY + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1000 + &END EACH + &END VELOCITIES + &END PRINT &SHELL_OPT - OPTIMIZER CG MAX_DR 0.02 - RMS_DR 0.01 MAX_FORCE 0.0002 + OPTIMIZER CG + RMS_DR 0.01 RMS_FORCE 0.0001 &CG &LINE_SEARCH TYPE 2PNT &2PNT - &END - &END - &END - &END - &PRINT - &TRAJECTORY - &END - &VELOCITIES - &EACH - MD 1000 - &END - &END - &STRESS - &END - &RESTART - &EACH - MD 5 - &END - &END - &RESTART_HISTORY - &EACH - MD 1000 - &END - &END - &END + &END 2PNT + &END LINE_SEARCH + &END CG + &END SHELL_OPT &END MOTION + +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM +@include pmeis_forcefield.inc + &POISSON + &EWALD + ALPHA .44 + EWALD_TYPE spme + GMAX 64 + &END EWALD + &END POISSON + &END MM + &SUBSYS + &CELL + ABC 10.936 10.936 10.936 + &END CELL + &KIND U + MASS 238.03000 + &END KIND + &KIND O + MASS 16.000 + &END KIND + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE ../sample_psf/uo2_2x2x2.psf + COORDINATE XYZ + COORD_FILE ../sample_xyz/uo2_displ.xyz + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-7-1/uo2_shell_npt_msd.inp b/tests/Fist/regtest-7-1/uo2_shell_npt_msd.inp index 8e3760059f..b397a026c5 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_npt_msd.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_npt_msd.inp @@ -1,127 +1,126 @@ -#CPQA DEPENDS uo2_shell_npt300.inp - -&FORCE_EVAL - METHOD Fist - &MM - &FORCEFIELD - &CHARGE - ATOM U - CHARGE 4.0 - &END - &CHARGE - ATOM O - CHARGE -2.0 - &END - &SHELL U - CORE_CHARGE -2.840000 - SHELL_CHARGE 6.840000 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 171.556 - - &END SHELL - &SHELL O - CORE_CHARGE 1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.2 - SPRING [eV*angstrom^-2] 70.824 - - &END SHELL - &NONBONDED - &WILLIAMS - atoms U O - A [eV] 844.41 - B [angstrom^-1] 2.35159661652 - C [eV*angstrom^6] 0.0 - RCUT 10.4 - &END WILLIAMS - &BUCK4RANGES - atoms O O - A [eV] 20908.03 - B [angstrom^-1] 7.71604938272 - C [eV*angstrom^6] 229.04 - R1 1.17 - R2 1.62 - R3 2.84 - POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 - POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 - RCUT 10.4 - &END BUCK4RANGES - &WILLIAMS - atoms U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT 10.4 - &END WILLIAMS - &END NONBONDED - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA .44 - GMAX 64 - &END EWALD - &END POISSON - &END MM - &SUBSYS - &CELL - ABC 10.936 10.936 10.936 - &END CELL - &TOPOLOGY - CONN_FILE ../sample_psf/uo2_2x2x2.psf - CONNECTIVITY UPSF - COORD_FILE ../sample_xyz/uo2_displ.xyz - COORDINATE XYZ - &END TOPOLOGY - &KIND U - MASS 238.03000 - &END - &KIND O - MASS 16.000 - &END - &END SUBSYS - STRESS_TENSOR ANALYTICAL -&END FORCE_EVAL &GLOBAL PRINT_LEVEL LOW PROJECT uo2_shell_npt_msd RUN_TYPE MD &END GLOBAL + &MOTION &MD ENSEMBLE REFTRAJ - STEPS 20 + STEPS 20 &REFTRAJ - TRAJ_FILE_NAME uo2_shell_npt300-pos-1.xyz CELL_FILE_NAME uo2_shell_npt300-1.cell - VARIABLE_VOLUME EVAL NONE FIRST_SNAPSHOT 3 LAST_SNAPSHOT 15 STRIDE 2 + TRAJ_FILE_NAME uo2_shell_npt300-pos-1.xyz + VARIABLE_VOLUME &MSD - REF0_FILENAME ../sample_xyz/uo2_displ.xyz - MSD_PER_KIND DISPLACED_ATOM DISPLACEMENT_TOL [angstrom] 0.5 - &END - &END + MSD_PER_KIND + REF0_FILENAME ../sample_xyz/uo2_displ.xyz + &END MSD + &END REFTRAJ &END MD &PRINT - &TRAJECTORY OFF - &END - &VELOCITIES OFF - &END &CELL OFF - &END - &STRESS OFF - &END + &END CELL &RESTART &EACH MD 5 - &END - &END + &END EACH + &END RESTART &RESTART_HISTORY OFF - &END - &END + &END RESTART_HISTORY + &STRESS OFF + &END STRESS + &TRAJECTORY OFF + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT &END MOTION + +#CPQA DEPENDS uo2_shell_npt300.inp +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM U + CHARGE 4.0 + &END CHARGE + &CHARGE + ATOM O + CHARGE -2.0 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 7.71604938272 + C [eV*angstrom^6] 229.04 + POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 + POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 + R1 1.17 + R2 1.62 + R3 2.84 + RCUT 10.4 + &END BUCK4RANGES + &WILLIAMS + A [eV] 844.41 + ATOMS U O + B [angstrom^-1] 2.35159661652 + C [eV*angstrom^6] 0.0 + RCUT 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT 10.4 + &END WILLIAMS + &END NONBONDED + &SHELL U + CORE_CHARGE -2.840000 + MASS_FRACTION 0.1 + SHELL_CHARGE 6.840000 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SHELL O + CORE_CHARGE 1.186267 + MASS_FRACTION 0.2 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL + &END FORCEFIELD + &POISSON + &EWALD + ALPHA .44 + EWALD_TYPE spme + GMAX 64 + &END EWALD + &END POISSON + &END MM + &SUBSYS + &CELL + ABC 10.936 10.936 10.936 + &END CELL + &KIND U + MASS 238.03000 + &END KIND + &KIND O + MASS 16.000 + &END KIND + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE ../sample_psf/uo2_2x2x2.psf + COORDINATE XYZ + COORD_FILE ../sample_xyz/uo2_displ.xyz + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-7-1/uo2_shell_npt_vdt.inp b/tests/Fist/regtest-7-1/uo2_shell_npt_vdt.inp index b73854144e..fccc310c3e 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_npt_vdt.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_npt_vdt.inp @@ -1,144 +1,145 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT uo2_shell_npt_vdt + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + DISPLACEMENT_TOL 0.005 + ENSEMBLE NPT_F + STEPS 50 + TEMPERATURE 2000.0 + TIMESTEP 2.0 + &BAROSTAT + PRESSURE 0. + TIMECON 1000 + &END BAROSTAT + &PRINT + &ENERGY + &END ENERGY + &SHELL_ENERGY LOW + &END SHELL_ENERGY + &END PRINT + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 6 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &CELL + &EACH + MD 1 + &END EACH + &END CELL + &RESTART + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY + &EACH + MD 1000 + &END EACH + &END RESTART_HISTORY + &STRESS + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1000 + &END EACH + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Fist + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD &CHARGE ATOM U CHARGE 4.0 - &END + &END CHARGE &CHARGE ATOM O CHARGE -2.0 - &END - &SHELL U - CORE_CHARGE -2.840000 - SHELL_CHARGE 6.840000 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 171.556 - - &END SHELL - &SHELL O - CORE_CHARGE 1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.2 - SPRING [eV*angstrom^-2] 70.824 -# - &END SHELL + &END CHARGE &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 7.71604938272 + C [eV*angstrom^6] 229.04 + POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 + POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 + R1 1.17 + R2 1.62 + R3 2.84 + RCUT 10.4 + &END BUCK4RANGES &WILLIAMS - atoms U O A [eV] 844.41 + ATOMS U O B [angstrom^-1] 2.35159661652 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS - &BUCK4RANGES - atoms O O - A [eV] 20908.03 - B [angstrom^-1] 7.71604938272 - C [eV*angstrom^6] 229.04 - R1 1.17 - R2 1.62 - R3 2.84 - POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 - POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 - RCUT 10.4 - &END BUCK4RANGES &WILLIAMS - atoms U U A [eV] 0.0 + ATOMS U U B [angstrom^-1] 0.0 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS &END NONBONDED + &SHELL U + CORE_CHARGE -2.840000 + MASS_FRACTION 0.1 + SHELL_CHARGE 6.840000 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SHELL O + CORE_CHARGE 1.186267 + MASS_FRACTION 0.2 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + # + &END SHELL &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 - GMAX 64 + EWALD_TYPE spme + GMAX 64 &END EWALD &END POISSON &END MM &SUBSYS &CELL - ABC 10.936 10.936 10.936 + ABC 10.936 10.936 10.936 &END CELL - &TOPOLOGY - CONN_FILE ../sample_psf/uo2_2x2x2.psf - CONNECTIVITY UPSF - COORD_FILE ../sample_xyz/uo2_displ.xyz - COORDINATE XYZ - &END TOPOLOGY &KIND U MASS 238.03000 - &END + &END KIND &KIND O MASS 16.000 - &END + &END KIND + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE ../sample_psf/uo2_2x2x2.psf + COORDINATE XYZ + COORD_FILE ../sample_xyz/uo2_displ.xyz + &END TOPOLOGY &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PROJECT uo2_shell_npt_vdt - PRINT_LEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NPT_F - STEPS 50 - TIMESTEP 2.0 - TEMPERATURE 2000.0 - DISPLACEMENT_TOL 0.005 - &BAROSTAT - PRESSURE 0. - TIMECON 1000 - &END BAROSTAT - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 6 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &PRINT - &ENERGY - &END - &SHELL_ENERGY LOW - &END - &END PRINT - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 1 - &END - &END - &VELOCITIES - &EACH - MD 1000 - &END - &END - &CELL - &EACH - MD 1 - &END - &END - &STRESS - &END - &RESTART - &EACH - MD 5 - &END - &END - &RESTART_HISTORY - &EACH - MD 1000 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-7-1/uo2_shell_npt_vdt_2.inp b/tests/Fist/regtest-7-1/uo2_shell_npt_vdt_2.inp index b5a750173b..0bb1f3ef8d 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_npt_vdt_2.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_npt_vdt_2.inp @@ -1,146 +1,146 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT uo2_shell_npt_vdt_2 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NPT_F + STEPS 50 + TEMPERATURE 2000.0 + TIMESTEP 2.0 + &BAROSTAT + PRESSURE 0. + TIMECON 1000 + &END BAROSTAT + &PRINT + &ENERGY + &END ENERGY + &SHELL_ENERGY LOW + &END SHELL_ENERGY + &END PRINT + &SHELL + DISPLACEMENT_SHELL_TOL [angstrom] 0.005 + &END SHELL + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 6 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &CELL + &EACH + MD 1 + &END EACH + &END CELL + &RESTART + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY + &EACH + MD 1000 + &END EACH + &END RESTART_HISTORY + &STRESS + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1000 + &END EACH + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Fist + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD &CHARGE ATOM U CHARGE 4.0 - &END + &END CHARGE &CHARGE ATOM O CHARGE -2.0 - &END - &SHELL U - CORE_CHARGE -2.840000 - SHELL_CHARGE 6.840000 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 171.556 - - &END SHELL - &SHELL O - CORE_CHARGE 1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.2 - SPRING [eV*angstrom^-2] 70.824 - - &END SHELL + &END CHARGE &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 7.71604938272 + C [eV*angstrom^6] 229.04 + POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 + POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 + R1 1.17 + R2 1.62 + R3 2.84 + RCUT 10.4 + &END BUCK4RANGES &WILLIAMS - atoms U O A [eV] 844.41 + ATOMS U O B [angstrom^-1] 2.35159661652 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS - &BUCK4RANGES - atoms O O - A [eV] 20908.03 - B [angstrom^-1] 7.71604938272 - C [eV*angstrom^6] 229.04 - R1 1.17 - R2 1.62 - R3 2.84 - POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 - POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 - RCUT 10.4 - &END BUCK4RANGES &WILLIAMS - atoms U U A [eV] 0.0 + ATOMS U U B [angstrom^-1] 0.0 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS &END NONBONDED + &SHELL U + CORE_CHARGE -2.840000 + MASS_FRACTION 0.1 + SHELL_CHARGE 6.840000 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SHELL O + CORE_CHARGE 1.186267 + MASS_FRACTION 0.2 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 - GMAX 64 + EWALD_TYPE spme + GMAX 64 &END EWALD &END POISSON &END MM &SUBSYS &CELL - ABC 10.936 10.936 10.936 + ABC 10.936 10.936 10.936 &END CELL - &TOPOLOGY - CONN_FILE ../sample_psf/uo2_2x2x2.psf - CONNECTIVITY UPSF - COORD_FILE ../sample_xyz/uo2_displ.xyz - COORDINATE XYZ - &END TOPOLOGY &KIND U MASS 238.03000 - &END + &END KIND &KIND O MASS 16.000 - &END + &END KIND + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE ../sample_psf/uo2_2x2x2.psf + COORDINATE XYZ + COORD_FILE ../sample_xyz/uo2_displ.xyz + &END TOPOLOGY &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PROJECT uo2_shell_npt_vdt_2 - PRINT_LEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NPT_F - STEPS 50 - TIMESTEP 2.0 - TEMPERATURE 2000.0 - &SHELL - DISPLACEMENT_SHELL_TOL [angstrom] 0.005 - &END - &BAROSTAT - PRESSURE 0. - TIMECON 1000 - &END BAROSTAT - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 6 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &PRINT - &ENERGY - &END - &SHELL_ENERGY LOW - &END - &END PRINT - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 1 - &END - &END - &VELOCITIES - &EACH - MD 1000 - &END - &END - &CELL - &EACH - MD 1 - &END - &END - &STRESS - &END - &RESTART - &EACH - MD 5 - &END - &END - &RESTART_HISTORY - &EACH - MD 1000 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-7-1/uo2_shell_npti.inp b/tests/Fist/regtest-7-1/uo2_shell_npti.inp index 52c2971582..b9d0e9ac4d 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_npti.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_npti.inp @@ -1,143 +1,143 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT uo2_shell_npti + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NPT_I + STEPS 20 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &BAROSTAT + PRESSURE 0. + TIMECON 1000 + &END BAROSTAT + &PRINT + &ENERGY + &END ENERGY + &SHELL_ENERGY LOW + &END SHELL_ENERGY + &END PRINT + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 6 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &CELL + &EACH + MD 10 + &END EACH + &END CELL + &RESTART + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY + &EACH + MD 1000 + &END EACH + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1000 + &END EACH + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Fist + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD &CHARGE ATOM U CHARGE 4.0 - &END + &END CHARGE &CHARGE ATOM O CHARGE -2.0 - &END - &SHELL U - CORE_CHARGE -2.840000 - SHELL_CHARGE 6.840000 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 171.556 - - &END SHELL - &SHELL O - CORE_CHARGE 1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.2 - SPRING [eV*angstrom^-2] 70.824 - - &END SHELL + &END CHARGE &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 7.71604938272 + C [eV*angstrom^6] 229.04 + POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 + POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 + R1 1.17 + R2 1.62 + R3 2.84 + RCUT 10.4 + &END BUCK4RANGES &WILLIAMS - atoms U O A [eV] 844.41 + ATOMS U O B [angstrom^-1] 2.35159661652 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS - &BUCK4RANGES - atoms O O - A [eV] 20908.03 - B [angstrom^-1] 7.71604938272 - C [eV*angstrom^6] 229.04 - R1 1.17 - R2 1.62 - R3 2.84 - POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 - POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 - RCUT 10.4 - &END BUCK4RANGES &WILLIAMS - atoms U U A [eV] 0.0 + ATOMS U U B [angstrom^-1] 0.0 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS &END NONBONDED + &SHELL U + CORE_CHARGE -2.840000 + MASS_FRACTION 0.1 + SHELL_CHARGE 6.840000 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SHELL O + CORE_CHARGE 1.186267 + MASS_FRACTION 0.2 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 - GMAX 64 + EWALD_TYPE spme + GMAX 64 &END EWALD &END POISSON &END MM &SUBSYS &CELL - ABC 10.936 10.936 10.936 + ABC 10.936 10.936 10.936 &END CELL - &TOPOLOGY - CONN_FILE ../sample_psf/uo2_2x2x2.psf - CONNECTIVITY UPSF - COORD_FILE ../sample_xyz/uo2_displ.xyz - COORDINATE XYZ - &END TOPOLOGY &KIND U MASS 238.03000 - &END + &END KIND &KIND O MASS 16.000 - &END + &END KIND + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE ../sample_psf/uo2_2x2x2.psf + COORDINATE XYZ + COORD_FILE ../sample_xyz/uo2_displ.xyz + &END TOPOLOGY &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PROJECT uo2_shell_npti - PRINT_LEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NPT_I - STEPS 20 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &BAROSTAT - PRESSURE 0. - TIMECON 1000 - &END BAROSTAT - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 6 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &PRINT - &ENERGY - &END - &SHELL_ENERGY LOW - &END - &END PRINT - &END MD - &PRINT - &TRAJECTORY - &END - &VELOCITIES - &EACH - MD 1000 - &END - &END - &CELL - &EACH - MD 10 - &END - &END - &STRESS - &EACH - MD 1 - &END - &END - &RESTART - &EACH - MD 5 - &END - &END - &RESTART_HISTORY - &EACH - MD 1000 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-7-1/uo2_shell_npti_b.inp b/tests/Fist/regtest-7-1/uo2_shell_npti_b.inp index d4a9d3bec7..a8b8e3bb68 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_npti_b.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_npti_b.inp @@ -1,140 +1,140 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT uo2_shell_npti_b + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NPT_I + STEPS 20 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &BAROSTAT + PRESSURE 0. + TIMECON 1000 + &END BAROSTAT + &PRINT + &ENERGY + &END ENERGY + &SHELL_ENERGY LOW + &END SHELL_ENERGY + &END PRINT + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 6 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &CELL + &EACH + MD 10 + &END EACH + &END CELL + &RESTART + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY + &EACH + MD 1000 + &END EACH + &END RESTART_HISTORY + &STRESS + &END STRESS + &TRAJECTORY + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1000 + &END EACH + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Fist + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD &CHARGE ATOM U CHARGE 4.0 - &END + &END CHARGE &CHARGE ATOM O CHARGE -2.0 - &END -## &SHELL U -## CORE_CHARGE -2.840000 -## SHELL_CHARGE 6.840000 -## MASS_FRACTION 0.1 -## SPRING [eV*angstrom^-2] 171.556 - -## &END SHELL - &SHELL O - CORE_CHARGE 1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.2 - SPRING [eV*angstrom^-2] 70.824 - - &END SHELL + &END CHARGE &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 7.71604938272 + C [eV*angstrom^6] 229.04 + POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 + POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 + R1 1.17 + R2 1.62 + R3 2.84 + RCUT 10.4 + &END BUCK4RANGES &WILLIAMS - atoms U O A [eV] 844.41 + ATOMS U O B [angstrom^-1] 2.35159661652 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS - &BUCK4RANGES - atoms O O - A [eV] 20908.03 - B [angstrom^-1] 7.71604938272 - C [eV*angstrom^6] 229.04 - R1 1.17 - R2 1.62 - R3 2.84 - POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 - POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 - RCUT 10.4 - &END BUCK4RANGES &WILLIAMS - atoms U U A [eV] 0.0 + ATOMS U U B [angstrom^-1] 0.0 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS &END NONBONDED + ## &SHELL U + ## CORE_CHARGE -2.840000 + ## SHELL_CHARGE 6.840000 + ## MASS_FRACTION 0.1 + ## SPRING [eV*angstrom^-2] 171.556 + ## &END SHELL + &SHELL O + CORE_CHARGE 1.186267 + MASS_FRACTION 0.2 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 - GMAX 64 + EWALD_TYPE spme + GMAX 64 &END EWALD &END POISSON &END MM &SUBSYS &CELL - ABC 10.936 10.936 10.936 + ABC 10.936 10.936 10.936 &END CELL - &TOPOLOGY - CONN_FILE ../sample_psf/uo2_2x2x2.psf - CONNECTIVITY UPSF - COORD_FILE ../sample_xyz/uo2_displ.xyz - COORDINATE XYZ - &END TOPOLOGY &KIND U MASS 238.03000 - &END + &END KIND &KIND O MASS 16.000 - &END + &END KIND + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE ../sample_psf/uo2_2x2x2.psf + COORDINATE XYZ + COORD_FILE ../sample_xyz/uo2_displ.xyz + &END TOPOLOGY &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PROJECT uo2_shell_npti_b - PRINT_LEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NPT_I - STEPS 20 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &BAROSTAT - PRESSURE 0. - TIMECON 1000 - &END BAROSTAT - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 6 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &PRINT - &ENERGY - &END - &SHELL_ENERGY LOW - &END - &END PRINT - &END MD - &PRINT - &TRAJECTORY - &END - &VELOCITIES - &EACH - MD 1000 - &END - &END - &CELL - &EACH - MD 10 - &END - &END - &STRESS - &END - &RESTART - &EACH - MD 5 - &END - &END - &RESTART_HISTORY - &EACH - MD 1000 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-7-1/uo2_shell_nve.inp b/tests/Fist/regtest-7-1/uo2_shell_nve.inp index 46c9373d85..8bd416e703 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_nve.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_nve.inp @@ -1,3 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT uo2_shell_nve + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 20 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &PRINT + &ENERGY + &END ENERGY + &SHELL_ENERGY LOW + &END SHELL_ENERGY + &END PRINT + &END MD + &PRINT + &RESTART + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY + &EACH + MD 1000 + &END EACH + &END RESTART_HISTORY + &STRESS + &END STRESS + &TRAJECTORY + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1000 + &END EACH + &END VELOCITIES + &END PRINT +&END MOTION &FORCE_EVAL METHOD Fist @@ -6,116 +47,75 @@ &CHARGE ATOM U CHARGE 4.0 - &END + &END CHARGE &CHARGE ATOM O CHARGE -2.0 - &END - &SHELL U - CORE_CHARGE -2.840000 - SHELL_CHARGE 6.840000 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 171.556 - &END SHELL - &SHELL O - CORE_CHARGE 1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.2 - SPRING [eV*angstrom^-2] 70.824 - &END SHELL + &END CHARGE &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 7.71604938272 + C [eV*angstrom^6] 229.04 + POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 + POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 + R1 1.17 + R2 1.62 + R3 2.84 + RCUT 10.4 + &END BUCK4RANGES &WILLIAMS - atoms U O A [eV] 844.41 + ATOMS U O B [angstrom^-1] 2.35159661652 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS - &BUCK4RANGES - atoms O O - A [eV] 20908.03 - B [angstrom^-1] 7.71604938272 - C [eV*angstrom^6] 229.04 - R1 1.17 - R2 1.62 - R3 2.84 - POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 - POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 - RCUT 10.4 - &END BUCK4RANGES &WILLIAMS - atoms U U A [eV] 0.0 + ATOMS U U B [angstrom^-1] 0.0 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS &END NONBONDED - + &SHELL U + CORE_CHARGE -2.840000 + MASS_FRACTION 0.1 + SHELL_CHARGE 6.840000 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SHELL O + CORE_CHARGE 1.186267 + MASS_FRACTION 0.2 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 - GMAX 64 + EWALD_TYPE spme + GMAX 64 &END EWALD &END POISSON &END MM &SUBSYS &CELL - ABC 10.936 10.936 10.936 + ABC 10.936 10.936 10.936 &END CELL - &TOPOLOGY - CONN_FILE ../sample_psf/uo2_2x2x2.psf - CONNECTIVITY UPSF - COORD_FILE ../sample_xyz/uo2_displ.xyz - COORDINATE XYZ - &END TOPOLOGY &KIND U MASS 238.03000 - &END + &END KIND &KIND O MASS 16.000 - &END + &END KIND + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE ../sample_psf/uo2_2x2x2.psf + COORDINATE XYZ + COORD_FILE ../sample_xyz/uo2_displ.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT uo2_shell_nve - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 20 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &PRINT - &ENERGY - &END - &SHELL_ENERGY LOW - &END - &END PRINT - &END MD - &PRINT - &TRAJECTORY - &END - &VELOCITIES - &EACH - MD 1000 - &END - &END - &STRESS - &END - &RESTART - &EACH - MD 5 - &END - &END - &RESTART_HISTORY - &EACH - MD 1000 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-7-1/uo2_shell_nve_cascade.inp b/tests/Fist/regtest-7-1/uo2_shell_nve_cascade.inp index c3feeb1dbc..6d784ec85d 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_nve_cascade.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_nve_cascade.inp @@ -1,120 +1,122 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT uo2_shell_nve_cascade + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + COMVEL_TOL 2.0E-7 + DISPLACEMENT_TOL [angstrom] 0.01 + ENSEMBLE NVE + STEPS 20 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &PRINT + &ENERGY + &EACH + MD 1 + &END EACH + &END ENERGY + &SHELL_ENERGY LOW + &EACH + MD 1 + &END EACH + &END SHELL_ENERGY + &END PRINT + &SHELL + DISPLACEMENT_SHELL_TOL [angstrom] 0.004 + TEMPERATURE 2 + TEMP_TOL 10 + &THERMOSTAT + REGION GLOBAL + TYPE CSVR + &CSVR + TIMECON 7 + &END CSVR + &END THERMOSTAT + &END SHELL + &THERMAL_REGION + &DEFINE_REGION + LIST 45 46 47 48 51 52 53 54 55 56 58 60 61 62 63 64 66 67 68 69 70 71 72 + LIST 75 76 79 80 82 84 86 88 90 91 92 94 95 96 + TEMPERATURE 100 + TEMP_TOL 10 + &END DEFINE_REGION + &DEFINE_REGION + LIST 11 + TEMPERATURE 500000 + &END DEFINE_REGION + &PRINT + &TEMPERATURE + &EACH + MD 1 + &END EACH + &END TEMPERATURE + &END PRINT + &END THERMAL_REGION + &END MD + &PRINT + &RESTART + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &STRESS + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT + &SHELL_OPT + MAX_DR 0.02 + MAX_FORCE 0.0002 + OPTIMIZER CG + RMS_DR 0.01 + RMS_FORCE 0.0001 + &CG + &LINE_SEARCH + TYPE 2PNT + &2PNT + &END 2PNT + &END LINE_SEARCH + &END CG + &END SHELL_OPT +&END MOTION + &FORCE_EVAL METHOD Fist &MM @include pmeis_forcefield.inc &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 - GMAX 64 + EWALD_TYPE spme + GMAX 64 &END EWALD &END POISSON &END MM &SUBSYS &CELL - ABC 10.936 10.936 10.936 + ABC 10.936 10.936 10.936 &END CELL - &TOPOLOGY - CONN_FILE ../sample_psf/uo2_2x2x2.psf - CONNECTIVITY UPSF - COORD_FILE ../sample_xyz/uo2_displ.xyz - COORDINATE XYZ - &END TOPOLOGY &KIND U MASS 238.03000 - &END + &END KIND &KIND O MASS 16.000 - &END + &END KIND + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE ../sample_psf/uo2_2x2x2.psf + COORDINATE XYZ + COORD_FILE ../sample_xyz/uo2_displ.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT uo2_shell_nve_cascade - PRINT_LEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 20 - TIMESTEP 0.5 - TEMPERATURE 300.0 - DISPLACEMENT_TOL [angstrom] 0.01 - &THERMAL_REGION - &DEFINE_REGION - TEMPERATURE 100 - TEMP_TOL 10 - LIST 45 46 47 48 51 52 53 54 55 56 58 60 61 62 63 64 66 67 68 69 70 71 72 - LIST 75 76 79 80 82 84 86 88 90 91 92 94 95 96 - &END - &DEFINE_REGION - TEMPERATURE 500000 - LIST 11 - &END - &PRINT - &TEMPERATURE - &EACH - MD 1 - &END - &END - &END - &END - &SHELL - TEMPERATURE 2 - TEMP_TOL 10 - DISPLACEMENT_SHELL_TOL [angstrom] 0.004 - &THERMOSTAT - TYPE CSVR - REGION GLOBAL - &CSVR - TIMECON 7 - &END - &END - &END - COMVEL_TOL 2.0E-7 - &PRINT - &ENERGY - &EACH - MD 1 - &END - &END - &SHELL_ENERGY LOW - &EACH - MD 1 - &END - &END - &END PRINT - &END MD - &SHELL_OPT - OPTIMIZER CG - MAX_DR 0.02 - RMS_DR 0.01 - MAX_FORCE 0.0002 - RMS_FORCE 0.0001 - &CG - &LINE_SEARCH - TYPE 2PNT - &2PNT - &END - &END - &END - &END - &PRINT - &TRAJECTORY - &EACH - MD 1 - &END - &END - &VELOCITIES OFF - &END - &STRESS - &END - &RESTART - &EACH - MD 5 - &END - &END - &RESTART_HISTORY OFF - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-7-1/uo2_shell_nve_dsc.inp b/tests/Fist/regtest-7-1/uo2_shell_nve_dsc.inp index 3b58e21e78..d15b49e72e 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_nve_dsc.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_nve_dsc.inp @@ -1,3 +1,60 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT uo2_shell_nve_dsc + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 2000.0 + TEMP_TOL 100 + TIMESTEP 2.0 + &PRINT + &ENERGY + &END ENERGY + &SHELL_ENERGY LOW + &END SHELL_ENERGY + &END PRINT + &END MD + &PRINT + &RESTART + &EACH + MD 200 + &END EACH + &END RESTART + &RESTART_HISTORY + &EACH + MD 1000 + &END EACH + &END RESTART_HISTORY + &STRESS + &END STRESS + &TRAJECTORY + &END TRAJECTORY + &VELOCITIES OFF + &EACH + MD 1000 + &END EACH + &END VELOCITIES + &END PRINT + &SHELL_OPT + MAX_DR 0.02 + MAX_FORCE 0.0002 + OPTIMIZER CG + RMS_DR 0.01 + RMS_FORCE 0.0001 + &CG + &LINE_SEARCH + TYPE 2PNT + &2PNT + &END 2PNT + &END LINE_SEARCH + &END CG + &END SHELL_OPT +&END MOTION + &FORCE_EVAL METHOD Fist &MM @@ -5,136 +62,81 @@ &CHARGE ATOM U CHARGE 4.0 - &END + &END CHARGE &CHARGE ATOM O CHARGE -2.0 - &END - &SHELL U - CORE_CHARGE -2.840000 - SHELL_CHARGE 6.840000 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 171.556 - MAX_DISTANCE [angstrom] 0.8 - &END SHELL - &SHELL O - CORE_CHARGE 1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.2 - SPRING [eV*angstrom^-2] 70.824 - MAX_DISTANCE [angstrom] 0.1 - &END SHELL + &END CHARGE &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 7.71604938272 + C [eV*angstrom^6] 229.04 + POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 + POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 + R1 1.17 + R2 1.62 + R3 2.84 + RCUT 10.4 + &END BUCK4RANGES &WILLIAMS - atoms U O A [eV] 844.41 + ATOMS U O B [angstrom^-1] 2.35159661652 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS - &BUCK4RANGES - atoms O O - A [eV] 20908.03 - B [angstrom^-1] 7.71604938272 - C [eV*angstrom^6] 229.04 - R1 1.17 - R2 1.62 - R3 2.84 - POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 - POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 - RCUT 10.4 - &END BUCK4RANGES &WILLIAMS - atoms U U A [eV] 0.0 + ATOMS U U B [angstrom^-1] 0.0 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS &END NONBONDED + &SHELL U + CORE_CHARGE -2.840000 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.8 + SHELL_CHARGE 6.840000 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SHELL O + CORE_CHARGE 1.186267 + MASS_FRACTION 0.2 + MAX_DISTANCE [angstrom] 0.1 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL &SPLINE - R0_NB 0.5 EMAX_SPLINE 1000 - &END + R0_NB 0.5 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 - GMAX 64 + EWALD_TYPE spme + GMAX 64 &END EWALD &END POISSON &END MM &SUBSYS &CELL - ABC 10.936 10.936 10.936 + ABC 10.936 10.936 10.936 &END CELL - &TOPOLOGY - CONN_FILE ../sample_psf/uo2_2x2x2.psf - CONNECTIVITY UPSF - COORD_FILE ../sample_xyz/uo2_displ.xyz - COORDINATE XYZ - &END TOPOLOGY &KIND U MASS 238.03000 - &END + &END KIND &KIND O MASS 16.000 - &END + &END KIND + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE ../sample_psf/uo2_2x2x2.psf + COORDINATE XYZ + COORD_FILE ../sample_xyz/uo2_displ.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT uo2_shell_nve_dsc - PRINT_LEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.0 - TEMPERATURE 2000.0 - TEMP_TOL 100 - &PRINT - &ENERGY - &END - &SHELL_ENERGY LOW - &END - &END PRINT - &END MD - &SHELL_OPT - OPTIMIZER CG - MAX_DR 0.02 - RMS_DR 0.01 - MAX_FORCE 0.0002 - RMS_FORCE 0.0001 - &CG - &LINE_SEARCH - TYPE 2PNT - &2PNT - &END - &END - &END - &END - &PRINT - &TRAJECTORY - &END - &VELOCITIES OFF - &EACH - MD 1000 - &END - &END - &STRESS - &END - &RESTART - &EACH - MD 200 - &END - &END - &RESTART_HISTORY - &EACH - MD 1000 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-7-1/uo2_shell_nve_r.inp b/tests/Fist/regtest-7-1/uo2_shell_nve_r.inp index 94394953d3..e46b499158 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_nve_r.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_nve_r.inp @@ -1,5 +1,55 @@ -#CPQA DEPENDS uo2_shell_nve.inp +&GLOBAL + PRINT_LEVEL LOW + PROJECT uo2_shell_nve_r + RUN_TYPE MD +&END GLOBAL +&EXT_RESTART + RESTART_COUNTERS T + RESTART_FILE_NAME uo2_shell_nve-1.restart + RESTART_POS T + RESTART_SHELL_POS T + RESTART_SHELL_VELOCITY T + RESTART_VEL T +&END EXT_RESTART + +&MOTION + &MD + ENSEMBLE NVE + STEPS 20 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &PRINT + &ENERGY + &END ENERGY + &SHELL_ENERGY LOW + &END SHELL_ENERGY + &END PRINT + &END MD + &PRINT + &RESTART + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY + &EACH + MD 1000 + &END EACH + &END RESTART_HISTORY + &STRESS + &END STRESS + &TRAJECTORY + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1000 + &END EACH + &END VELOCITIES + &END PRINT +&END MOTION + +#CPQA DEPENDS uo2_shell_nve.inp &FORCE_EVAL METHOD Fist &MM @@ -7,125 +57,75 @@ &CHARGE ATOM U CHARGE 4.0 - &END + &END CHARGE &CHARGE ATOM O CHARGE -2.0 - &END - &SHELL U - CORE_CHARGE -2.840000 - SHELL_CHARGE 6.840000 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 171.556 - - &END SHELL - &SHELL O - CORE_CHARGE 1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.2 - SPRING [eV*angstrom^-2] 70.824 - - &END SHELL + &END CHARGE &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 7.71604938272 + C [eV*angstrom^6] 229.04 + POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 + POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 + R1 1.17 + R2 1.62 + R3 2.84 + RCUT 10.4 + &END BUCK4RANGES &WILLIAMS - atoms U O A [eV] 844.41 + ATOMS U O B [angstrom^-1] 2.35159661652 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS - &BUCK4RANGES - atoms O O - A [eV] 20908.03 - B [angstrom^-1] 7.71604938272 - C [eV*angstrom^6] 229.04 - R1 1.17 - R2 1.62 - R3 2.84 - POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 - POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 - RCUT 10.4 - &END BUCK4RANGES &WILLIAMS - atoms U U A [eV] 0.0 + ATOMS U U B [angstrom^-1] 0.0 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS &END NONBONDED + &SHELL U + CORE_CHARGE -2.840000 + MASS_FRACTION 0.1 + SHELL_CHARGE 6.840000 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SHELL O + CORE_CHARGE 1.186267 + MASS_FRACTION 0.2 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 - GMAX 64 + EWALD_TYPE spme + GMAX 64 &END EWALD &END POISSON &END MM &SUBSYS &CELL - ABC 10.936 10.936 10.936 + ABC 10.936 10.936 10.936 &END CELL - &TOPOLOGY - CONN_FILE ../sample_psf/uo2_2x2x2.psf - CONNECTIVITY UPSF - COORD_FILE ../sample_xyz/uo2_displ.xyz - COORDINATE XYZ - &END TOPOLOGY &KIND U MASS 238.03000 - &END + &END KIND &KIND O MASS 16.000 - &END + &END KIND + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE ../sample_psf/uo2_2x2x2.psf + COORDINATE XYZ + COORD_FILE ../sample_xyz/uo2_displ.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT uo2_shell_nve_r - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 20 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &PRINT - &ENERGY - &END - &SHELL_ENERGY LOW - &END - &END PRINT - &END MD - &PRINT - &TRAJECTORY - &END - &VELOCITIES - &EACH - MD 1000 - &END - &END - &STRESS - &END - &RESTART - &EACH - MD 5 - &END - &END - &RESTART_HISTORY - &EACH - MD 1000 - &END - &END - &END -&END MOTION -&EXT_RESTART - RESTART_FILE_NAME uo2_shell_nve-1.restart - RESTART_COUNTERS T - RESTART_POS T - RESTART_VEL T - RESTART_SHELL_POS T - RESTART_SHELL_VELOCITY T -&END EXT_RESTART diff --git a/tests/Fist/regtest-7-1/uo2_shell_nve_shnose.inp b/tests/Fist/regtest-7-1/uo2_shell_nve_shnose.inp index 438ee5fd79..164655797b 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_nve_shnose.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_nve_shnose.inp @@ -1,3 +1,74 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT uo2_shell_nve_shnose + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + COMVEL_TOL 2.0E-7 + ENSEMBLE NVE + STEPS 20 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &PRINT + &ENERGY + &END ENERGY + &SHELL_ENERGY LOW + &END SHELL_ENERGY + &END PRINT + &SHELL + TEMPERATURE 10.0 + ## TEMP_TOL 25.0 + &THERMOSTAT + REGION GLOBAL + TYPE NOSE + &NOSE + LENGTH 6 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END SHELL + &END MD + &PRINT + &RESTART + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY + &EACH + MD 10 + &END EACH + &END RESTART_HISTORY + &STRESS + &END STRESS + &TRAJECTORY + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1000 + &END EACH + &END VELOCITIES + &END PRINT + &SHELL_OPT + MAX_DR 0.02 + MAX_FORCE 0.0002 + OPTIMIZER CG + RMS_DR 0.01 + RMS_FORCE 0.0001 + &CG + &LINE_SEARCH + TYPE 2PNT + &2PNT + &END 2PNT + &END LINE_SEARCH + &END CG + &END SHELL_OPT +&END MOTION + &FORCE_EVAL METHOD Fist &MM @@ -5,146 +76,75 @@ &CHARGE ATOM U CHARGE 4.0 - &END + &END CHARGE &CHARGE ATOM O CHARGE -2.0 - &END - &SHELL U - CORE_CHARGE -2.840000 - SHELL_CHARGE 6.840000 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 171.556 - - &END SHELL - &SHELL O - CORE_CHARGE 1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.2 - SPRING [eV*angstrom^-2] 70.824 - - &END SHELL + &END CHARGE &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 7.71604938272 + C [eV*angstrom^6] 229.04 + POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 + POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 + R1 1.17 + R2 1.62 + R3 2.84 + RCUT 10.4 + &END BUCK4RANGES &WILLIAMS - atoms U O A [eV] 844.41 + ATOMS U O B [angstrom^-1] 2.35159661652 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS - &BUCK4RANGES - atoms O O - A [eV] 20908.03 - B [angstrom^-1] 7.71604938272 - C [eV*angstrom^6] 229.04 - R1 1.17 - R2 1.62 - R3 2.84 - POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 - POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 - RCUT 10.4 - &END BUCK4RANGES &WILLIAMS - atoms U U A [eV] 0.0 + ATOMS U U B [angstrom^-1] 0.0 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS &END NONBONDED + &SHELL U + CORE_CHARGE -2.840000 + MASS_FRACTION 0.1 + SHELL_CHARGE 6.840000 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SHELL O + CORE_CHARGE 1.186267 + MASS_FRACTION 0.2 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 - GMAX 64 + EWALD_TYPE spme + GMAX 64 &END EWALD &END POISSON &END MM &SUBSYS &CELL - ABC 10.936 10.936 10.936 + ABC 10.936 10.936 10.936 &END CELL - &TOPOLOGY - CONN_FILE ../sample_psf/uo2_2x2x2.psf - CONNECTIVITY UPSF - COORD_FILE ../sample_xyz/uo2_displ.xyz - COORDINATE XYZ - &END TOPOLOGY &KIND U MASS 238.03000 - &END + &END KIND &KIND O MASS 16.000 - &END + &END KIND + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE ../sample_psf/uo2_2x2x2.psf + COORDINATE XYZ + COORD_FILE ../sample_xyz/uo2_displ.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT uo2_shell_nve_shnose - PRINT_LEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 20 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &SHELL - TEMPERATURE 10.0 -## TEMP_TOL 25.0 - &THERMOSTAT - TYPE NOSE - REGION GLOBAL - &NOSE - LENGTH 6 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END - &END - &END - COMVEL_TOL 2.0E-7 - &PRINT - &ENERGY - &END - &SHELL_ENERGY LOW - &END - &END PRINT - &END MD - &SHELL_OPT - OPTIMIZER CG - MAX_DR 0.02 - RMS_DR 0.01 - MAX_FORCE 0.0002 - RMS_FORCE 0.0001 - &CG - &LINE_SEARCH - TYPE 2PNT - &2PNT - &END - &END - &END - &END - &PRINT - &TRAJECTORY - &END - &VELOCITIES - &EACH - MD 1000 - &END - &END - &STRESS - &END - &RESTART - &EACH - MD 5 - &END - &END - &RESTART_HISTORY - &EACH - MD 10 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-7-1/uo2_shell_nve_vdt.inp b/tests/Fist/regtest-7-1/uo2_shell_nve_vdt.inp index c535bafdbe..6bba85c260 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_nve_vdt.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_nve_vdt.inp @@ -1,3 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT uo2_shell_nve_vdt + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + DISPLACEMENT_TOL 0.005 + ENSEMBLE NVE + STEPS 50 + TEMPERATURE 2000.0 + TIMESTEP 2.0 + &PRINT + &ENERGY + &END ENERGY + &SHELL_ENERGY LOW + &END SHELL_ENERGY + &END PRINT + &END MD + &PRINT + &RESTART + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY + &EACH + MD 1000 + &END EACH + &END RESTART_HISTORY + &STRESS + &END STRESS + &TRAJECTORY + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1000 + &END EACH + &END VELOCITIES + &END PRINT +&END MOTION &FORCE_EVAL METHOD Fist @@ -6,118 +48,75 @@ &CHARGE ATOM U CHARGE 4.0 - &END + &END CHARGE &CHARGE ATOM O CHARGE -2.0 - &END - &SHELL U - CORE_CHARGE -2.840000 - SHELL_CHARGE 6.840000 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 171.556 - - &END SHELL - &SHELL O - CORE_CHARGE 1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.2 - SPRING [eV*angstrom^-2] 70.824 - - &END SHELL + &END CHARGE &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 7.71604938272 + C [eV*angstrom^6] 229.04 + POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 + POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 + R1 1.17 + R2 1.62 + R3 2.84 + RCUT 10.4 + &END BUCK4RANGES &WILLIAMS - atoms U O A [eV] 844.41 + ATOMS U O B [angstrom^-1] 2.35159661652 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS - &BUCK4RANGES - atoms O O - A [eV] 20908.03 - B [angstrom^-1] 7.71604938272 - C [eV*angstrom^6] 229.04 - R1 1.17 - R2 1.62 - R3 2.84 - POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 - POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 - RCUT 10.4 - &END BUCK4RANGES &WILLIAMS - atoms U U A [eV] 0.0 + ATOMS U U B [angstrom^-1] 0.0 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS &END NONBONDED + &SHELL U + CORE_CHARGE -2.840000 + MASS_FRACTION 0.1 + SHELL_CHARGE 6.840000 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SHELL O + CORE_CHARGE 1.186267 + MASS_FRACTION 0.2 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 - GMAX 64 + EWALD_TYPE spme + GMAX 64 &END EWALD &END POISSON &END MM &SUBSYS &CELL - ABC 10.936 10.936 10.936 + ABC 10.936 10.936 10.936 &END CELL - &TOPOLOGY - CONN_FILE ../sample_psf/uo2_2x2x2.psf - CONNECTIVITY UPSF - COORD_FILE ../sample_xyz/uo2_displ.xyz - COORDINATE XYZ - &END TOPOLOGY &KIND U MASS 238.03000 - &END + &END KIND &KIND O MASS 16.000 - &END + &END KIND + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE ../sample_psf/uo2_2x2x2.psf + COORDINATE XYZ + COORD_FILE ../sample_xyz/uo2_displ.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT uo2_shell_nve_vdt - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 50 - TIMESTEP 2.0 - TEMPERATURE 2000.0 - DISPLACEMENT_TOL 0.005 - &PRINT - &ENERGY - &END - &SHELL_ENERGY LOW - &END - &END PRINT - &END MD - &PRINT - &TRAJECTORY - &END - &VELOCITIES - &EACH - MD 1000 - &END - &END - &STRESS - &END - &RESTART - &EACH - MD 5 - &END - &END - &RESTART_HISTORY - &EACH - MD 1000 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-7-1/uo2_shell_nve_vdt_r.inp b/tests/Fist/regtest-7-1/uo2_shell_nve_vdt_r.inp index 67a0474b0d..313cb6b35c 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_nve_vdt_r.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_nve_vdt_r.inp @@ -1,5 +1,56 @@ -#CPQA DEPENDS uo2_shell_nve_vdt.inp +&GLOBAL + PRINT_LEVEL LOW + PROJECT uo2_shell_nve_vdt + RUN_TYPE MD +&END GLOBAL +&EXT_RESTART + RESTART_COUNTERS T + RESTART_FILE_NAME uo2_shell_nve_vdt-1.restart + RESTART_POS T + RESTART_SHELL_POS T + RESTART_SHELL_VELOCITY T + RESTART_VEL T +&END EXT_RESTART + +&MOTION + &MD + DISPLACEMENT_TOL 0.005 + ENSEMBLE NVE + STEPS 50 + TEMPERATURE 2000.0 + TIMESTEP 2.0 + &PRINT + &ENERGY + &END ENERGY + &SHELL_ENERGY LOW + &END SHELL_ENERGY + &END PRINT + &END MD + &PRINT + &RESTART + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY + &EACH + MD 1000 + &END EACH + &END RESTART_HISTORY + &STRESS + &END STRESS + &TRAJECTORY + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1000 + &END EACH + &END VELOCITIES + &END PRINT +&END MOTION + +#CPQA DEPENDS uo2_shell_nve_vdt.inp &FORCE_EVAL METHOD Fist &MM @@ -7,127 +58,75 @@ &CHARGE ATOM U CHARGE 4.0 - &END + &END CHARGE &CHARGE ATOM O CHARGE -2.0 - &END - &SHELL U - CORE_CHARGE -2.840000 - SHELL_CHARGE 6.840000 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 171.556 - - &END SHELL - &SHELL O - CORE_CHARGE 1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.2 - SPRING [eV*angstrom^-2] 70.824 - - &END SHELL + &END CHARGE &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 7.71604938272 + C [eV*angstrom^6] 229.04 + POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 + POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 + R1 1.17 + R2 1.62 + R3 2.84 + RCUT 10.4 + &END BUCK4RANGES &WILLIAMS - atoms U O A [eV] 844.41 + ATOMS U O B [angstrom^-1] 2.35159661652 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS - &BUCK4RANGES - atoms O O - A [eV] 20908.03 - B [angstrom^-1] 7.71604938272 - C [eV*angstrom^6] 229.04 - R1 1.17 - R2 1.62 - R3 2.84 - POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 - POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 - RCUT 10.4 - &END BUCK4RANGES &WILLIAMS - atoms U U A [eV] 0.0 + ATOMS U U B [angstrom^-1] 0.0 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS &END NONBONDED + &SHELL U + CORE_CHARGE -2.840000 + MASS_FRACTION 0.1 + SHELL_CHARGE 6.840000 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SHELL O + CORE_CHARGE 1.186267 + MASS_FRACTION 0.2 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 - GMAX 64 + EWALD_TYPE spme + GMAX 64 &END EWALD &END POISSON &END MM &SUBSYS &CELL - ABC 10.936 10.936 10.936 + ABC 10.936 10.936 10.936 &END CELL - &TOPOLOGY - CONN_FILE ../sample_psf/uo2_2x2x2.psf - CONNECTIVITY UPSF - COORD_FILE ../sample_xyz/uo2_displ.xyz - COORDINATE XYZ - &END TOPOLOGY &KIND U MASS 238.03000 - &END + &END KIND &KIND O MASS 16.000 - &END + &END KIND + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE ../sample_psf/uo2_2x2x2.psf + COORDINATE XYZ + COORD_FILE ../sample_xyz/uo2_displ.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT uo2_shell_nve_vdt - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 50 - TIMESTEP 2.0 - TEMPERATURE 2000.0 - DISPLACEMENT_TOL 0.005 - &PRINT - &ENERGY - &END - &SHELL_ENERGY LOW - &END - &END PRINT - &END MD - &PRINT - &TRAJECTORY - &END - &VELOCITIES - &EACH - MD 1000 - &END - &END - &STRESS - &END - &RESTART - &EACH - MD 5 - &END - &END - &RESTART_HISTORY - &EACH - MD 1000 - &END - &END - &END -&END MOTION -&EXT_RESTART - RESTART_FILE_NAME uo2_shell_nve_vdt-1.restart - RESTART_COUNTERS T - RESTART_POS T - RESTART_VEL T - RESTART_SHELL_POS T - RESTART_SHELL_VELOCITY T -&END EXT_RESTART - diff --git a/tests/Fist/regtest-7-1/uo2_shell_nve_zbl.inp b/tests/Fist/regtest-7-1/uo2_shell_nve_zbl.inp index 2f0d655a29..5714a3085d 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_nve_zbl.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_nve_zbl.inp @@ -1,84 +1,86 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT uo2_shell_nve_zbl + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 20 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &PRINT + &ENERGY + &END ENERGY + &SHELL_ENERGY LOW + &END SHELL_ENERGY + &END PRINT + &END MD + &PRINT + &RESTART + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY + &EACH + MD 1000 + &END EACH + &END RESTART_HISTORY + &STRESS + &END STRESS + &TRAJECTORY + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1000 + &END EACH + &END VELOCITIES + &END PRINT + &SHELL_OPT + MAX_DR 0.02 + MAX_FORCE 0.0002 + OPTIMIZER CG + RMS_DR 0.01 + RMS_FORCE 0.0001 + &CG + &LINE_SEARCH + TYPE 2PNT + &2PNT + &END 2PNT + &END LINE_SEARCH + &END CG + &END SHELL_OPT +&END MOTION + &FORCE_EVAL METHOD Fist &MM @include pmeis_forcefield.inc &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 - GMAX 64 + EWALD_TYPE spme + GMAX 64 &END EWALD &END POISSON &END MM &SUBSYS &CELL - ABC 10.936 10.936 10.936 + ABC 10.936 10.936 10.936 &END CELL - &TOPOLOGY - CONN_FILE ../sample_psf/uo2_2x2x2.psf - CONNECTIVITY UPSF - COORD_FILE ../sample_xyz/uo2_displ.xyz - COORDINATE XYZ - &END TOPOLOGY &KIND U MASS 238.03000 - &END + &END KIND &KIND O MASS 16.000 - &END + &END KIND + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE ../sample_psf/uo2_2x2x2.psf + COORDINATE XYZ + COORD_FILE ../sample_xyz/uo2_displ.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT uo2_shell_nve_zbl - PRINT_LEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 20 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &PRINT - &ENERGY - &END - &SHELL_ENERGY LOW - &END - &END PRINT - &END MD - &SHELL_OPT - OPTIMIZER CG - MAX_DR 0.02 - RMS_DR 0.01 - MAX_FORCE 0.0002 - RMS_FORCE 0.0001 - &CG - &LINE_SEARCH - TYPE 2PNT - &2PNT - &END - &END - &END - &END - &PRINT - &TRAJECTORY - &END - &VELOCITIES - &EACH - MD 1000 - &END - &END - &STRESS - &END - &RESTART - &EACH - MD 5 - &END - &END - &RESTART_HISTORY - &EACH - MD 1000 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-7-1/uo2_shell_nvt.inp b/tests/Fist/regtest-7-1/uo2_shell_nvt.inp index cdd1fea21d..be760416eb 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_nvt.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_nvt.inp @@ -1,3 +1,58 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT uo2_shell_nvt + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + COMVEL_TOL 2.0E-7 + ENSEMBLE NVT + STEPS 20 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &PRINT + &ENERGY + &END ENERGY + &SHELL_ENERGY LOW + &END SHELL_ENERGY + &END PRINT + &SHELL + TEMPERATURE 25.0 + TEMP_TOL 25.0 + &END SHELL + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 6 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY + &EACH + MD 1000 + &END EACH + &END RESTART_HISTORY + &STRESS + &END STRESS + &TRAJECTORY + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1000 + &END EACH + &END VELOCITIES + &END PRINT +&END MOTION &FORCE_EVAL METHOD Fist @@ -6,131 +61,75 @@ &CHARGE ATOM U CHARGE 4.0 - &END + &END CHARGE &CHARGE ATOM O CHARGE -2.0 - &END - &SHELL U - CORE_CHARGE -2.840000 - SHELL_CHARGE 6.840000 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 171.556 - - &END SHELL - &SHELL O - CORE_CHARGE 1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.2 - SPRING [eV*angstrom^-2] 70.824 - - &END SHELL + &END CHARGE &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 7.71604938272 + C [eV*angstrom^6] 229.04 + POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 + POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 + R1 1.17 + R2 1.62 + R3 2.84 + RCUT 10.4 + &END BUCK4RANGES &WILLIAMS - atoms U O A [eV] 844.41 + ATOMS U O B [angstrom^-1] 2.35159661652 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS - &BUCK4RANGES - atoms O O - A [eV] 20908.03 - B [angstrom^-1] 7.71604938272 - C [eV*angstrom^6] 229.04 - R1 1.17 - R2 1.62 - R3 2.84 - POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 - POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 - RCUT 10.4 - &END BUCK4RANGES &WILLIAMS - atoms U U A [eV] 0.0 + ATOMS U U B [angstrom^-1] 0.0 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS &END NONBONDED + &SHELL U + CORE_CHARGE -2.840000 + MASS_FRACTION 0.1 + SHELL_CHARGE 6.840000 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SHELL O + CORE_CHARGE 1.186267 + MASS_FRACTION 0.2 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 - GMAX 64 + EWALD_TYPE spme + GMAX 64 &END EWALD &END POISSON &END MM &SUBSYS &CELL - ABC 10.936 10.936 10.936 + ABC 10.936 10.936 10.936 &END CELL - &TOPOLOGY - CONN_FILE ../sample_psf/uo2_2x2x2.psf - CONNECTIVITY UPSF - COORD_FILE ../sample_xyz/uo2_displ.xyz - COORDINATE XYZ - &END TOPOLOGY &KIND U MASS 238.03000 - &END + &END KIND &KIND O MASS 16.000 - &END + &END KIND + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE ../sample_psf/uo2_2x2x2.psf + COORDINATE XYZ + COORD_FILE ../sample_xyz/uo2_displ.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT uo2_shell_nvt - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 20 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &SHELL - TEMPERATURE 25.0 - TEMP_TOL 25.0 - &END - COMVEL_TOL 2.0E-7 - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 6 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &PRINT - &ENERGY - &END - &SHELL_ENERGY LOW - &END - &END PRINT - &END MD - &PRINT - &TRAJECTORY - &END - &VELOCITIES - &EACH - MD 1000 - &END - &END - &STRESS - &END - &RESTART - &EACH - MD 5 - &END - &END - &RESTART_HISTORY - &EACH - MD 1000 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-7-1/uo2_shell_nvt_res.inp b/tests/Fist/regtest-7-1/uo2_shell_nvt_res.inp index 56bd136fe4..8476d13d79 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_nvt_res.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_nvt_res.inp @@ -1,5 +1,101 @@ -#CPQA DEPENDS uo2_shell_nvt.inp +&GLOBAL + PRINT_LEVEL LOW + PROJECT uo2_shell_nvt_res + RUN_TYPE MD +&END GLOBAL +&EXT_RESTART + RESTART_CORE_POS T + RESTART_CORE_VELOCITY T + RESTART_COUNTERS T + RESTART_FILE_NAME uo2_shell_nvt-1.restart + RESTART_POS T + RESTART_SHELL_POS T + RESTART_SHELL_VELOCITY T + RESTART_VEL T +&END EXT_RESTART + +&MOTION + &MD + COMVEL_TOL 2.0E-7 + ENSEMBLE NVT + STEPS 30 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &PRINT + &ENERGY + &END ENERGY + &SHELL_ENERGY LOW + &END SHELL_ENERGY + &END PRINT + &SHELL + TEMPERATURE 25.0 + TEMP_TOL 25.0 + &END SHELL + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 6 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &CORE_FORCES LOW + &EACH + MD 200 + &END EACH + &END CORE_FORCES + &CORE_TRAJECTORY LOW + &EACH + MD 1 + &END EACH + &END CORE_TRAJECTORY + &CORE_VELOCITIES LOW + &EACH + MD 200 + &END EACH + &END CORE_VELOCITIES + &RESTART + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY + &EACH + MD 1000 + &END EACH + &END RESTART_HISTORY + &SHELL_FORCES LOW + &EACH + MD 200 + &END EACH + &END SHELL_FORCES + &SHELL_TRAJECTORY LOW + &EACH + MD 1 + &END EACH + &END SHELL_TRAJECTORY + &SHELL_VELOCITIES LOW + &EACH + MD 200 + &END EACH + &END SHELL_VELOCITIES + &STRESS + &END STRESS + &TRAJECTORY + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1000 + &END EACH + &END VELOCITIES + &END PRINT +&END MOTION + +#CPQA DEPENDS uo2_shell_nvt.inp &FORCE_EVAL METHOD Fist &MM @@ -7,171 +103,75 @@ &CHARGE ATOM U CHARGE 4.0 - &END + &END CHARGE &CHARGE ATOM O CHARGE -2.0 - &END - &SHELL U - CORE_CHARGE -2.840000 - SHELL_CHARGE 6.840000 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 171.556 - - &END SHELL - &SHELL O - CORE_CHARGE 1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.2 - SPRING [eV*angstrom^-2] 70.824 - - &END SHELL + &END CHARGE &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 7.71604938272 + C [eV*angstrom^6] 229.04 + POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 + POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 + R1 1.17 + R2 1.62 + R3 2.84 + RCUT 10.4 + &END BUCK4RANGES &WILLIAMS - atoms U O A [eV] 844.41 + ATOMS U O B [angstrom^-1] 2.35159661652 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS - &BUCK4RANGES - atoms O O - A [eV] 20908.03 - B [angstrom^-1] 7.71604938272 - C [eV*angstrom^6] 229.04 - R1 1.17 - R2 1.62 - R3 2.84 - POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 - POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 - RCUT 10.4 - &END BUCK4RANGES &WILLIAMS - atoms U U A [eV] 0.0 + ATOMS U U B [angstrom^-1] 0.0 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS &END NONBONDED + &SHELL U + CORE_CHARGE -2.840000 + MASS_FRACTION 0.1 + SHELL_CHARGE 6.840000 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SHELL O + CORE_CHARGE 1.186267 + MASS_FRACTION 0.2 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 - GMAX 64 + EWALD_TYPE spme + GMAX 64 &END EWALD &END POISSON &END MM &SUBSYS &CELL - ABC 10.936 10.936 10.936 + ABC 10.936 10.936 10.936 &END CELL - &TOPOLOGY - CONN_FILE ../sample_psf/uo2_2x2x2.psf - CONNECTIVITY UPSF - COORD_FILE ../sample_xyz/uo2_displ.xyz - COORDINATE XYZ - &END TOPOLOGY &KIND U MASS 238.03000 - &END + &END KIND &KIND O MASS 16.000 - &END + &END KIND + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE ../sample_psf/uo2_2x2x2.psf + COORDINATE XYZ + COORD_FILE ../sample_xyz/uo2_displ.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT uo2_shell_nvt_res - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 30 - TIMESTEP 0.5 - TEMPERATURE 300.0 - COMVEL_TOL 2.0E-7 - &SHELL - TEMPERATURE 25.0 - TEMP_TOL 25.0 - &END - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 6 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &PRINT - &ENERGY - &END - &SHELL_ENERGY LOW - &END - &END PRINT - &END MD - &PRINT - &TRAJECTORY - &END - &VELOCITIES - &EACH - MD 1000 - &END - &END - &SHELL_TRAJECTORY LOW - &EACH - MD 1 - &END - &END - &SHELL_VELOCITIES LOW - &EACH - MD 200 - &END - &END - &SHELL_FORCES LOW - &EACH - MD 200 - &END - &END - &CORE_TRAJECTORY LOW - &EACH - MD 1 - &END - &END - &CORE_VELOCITIES LOW - &EACH - MD 200 - &END - &END - &CORE_FORCES LOW - &EACH - MD 200 - &END - &END - &STRESS - &END - &RESTART - &EACH - MD 5 - &END - &END - &RESTART_HISTORY - &EACH - MD 1000 - &END - &END - &END -&END MOTION -&EXT_RESTART - RESTART_FILE_NAME uo2_shell_nvt-1.restart - RESTART_COUNTERS T - RESTART_POS T - RESTART_VEL T - RESTART_SHELL_POS T - RESTART_SHELL_VELOCITY T - RESTART_CORE_POS T - RESTART_CORE_VELOCITY T -&END EXT_RESTART diff --git a/tests/Fist/regtest-7-1/uo2_shell_nvt_res_2.inp b/tests/Fist/regtest-7-1/uo2_shell_nvt_res_2.inp index 98ebc8926f..145101df72 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_nvt_res_2.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_nvt_res_2.inp @@ -1,5 +1,105 @@ -#CPQA DEPENDS uo2_shell_nvt_res.inp +&GLOBAL + PRINT_LEVEL LOW + PROJECT uo2_shell_nvt_res_2 + RUN_TYPE MD + SAVE_MEM +&END GLOBAL +&EXT_RESTART + RESTART_CORE_POS T + RESTART_CORE_VELOCITY T + RESTART_COUNTERS T + RESTART_FILE_NAME uo2_shell_nvt_res-1.restart + RESTART_POS T + RESTART_SHELL_POS T + RESTART_SHELL_VELOCITY T + RESTART_VEL T +&END EXT_RESTART + +&MOTION + &MD + COMVEL_TOL 2.0E-7 + ENSEMBLE NVT + STEPS 30 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &PRINT + &ENERGY + &END ENERGY + &SHELL_ENERGY LOW + &END SHELL_ENERGY + &END PRINT + &SHELL + TEMPERATURE 25.0 + TEMP_TOL 25.0 + &END SHELL + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 6 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &CORE_FORCES LOW + &EACH + MD 200 + &END EACH + &END CORE_FORCES + &CORE_TRAJECTORY LOW + &EACH + MD 1 + &END EACH + &END CORE_TRAJECTORY + &CORE_VELOCITIES LOW + &EACH + MD 200 + &END EACH + &END CORE_VELOCITIES + &RESTART + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY + &EACH + MD 1000 + &END EACH + &END RESTART_HISTORY + &SHELL_FORCES LOW + &EACH + MD 200 + &END EACH + &END SHELL_FORCES + &SHELL_TRAJECTORY LOW + &EACH + MD 1 + &END EACH + &END SHELL_TRAJECTORY + &SHELL_VELOCITIES LOW + &EACH + MD 200 + &END EACH + &END SHELL_VELOCITIES + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1000 + &END EACH + &END VELOCITIES + &END PRINT +&END MOTION + +#CPQA DEPENDS uo2_shell_nvt_res.inp &FORCE_EVAL METHOD Fist &MM @@ -7,175 +107,75 @@ &CHARGE ATOM U CHARGE 4.0 - &END + &END CHARGE &CHARGE ATOM O CHARGE -2.0 - &END - &SHELL U - CORE_CHARGE -2.840000 - SHELL_CHARGE 6.840000 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 171.556 - - &END SHELL - &SHELL O - CORE_CHARGE 1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.2 - SPRING [eV*angstrom^-2] 70.824 - - &END SHELL + &END CHARGE &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 7.71604938272 + C [eV*angstrom^6] 229.04 + POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 + POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 + R1 1.17 + R2 1.62 + R3 2.84 + RCUT 10.4 + &END BUCK4RANGES &WILLIAMS - atoms U O A [eV] 844.41 + ATOMS U O B [angstrom^-1] 2.35159661652 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS - &BUCK4RANGES - atoms O O - A [eV] 20908.03 - B [angstrom^-1] 7.71604938272 - C [eV*angstrom^6] 229.04 - R1 1.17 - R2 1.62 - R3 2.84 - POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 - POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 - RCUT 10.4 - &END BUCK4RANGES &WILLIAMS - atoms U U A [eV] 0.0 + ATOMS U U B [angstrom^-1] 0.0 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS &END NONBONDED + &SHELL U + CORE_CHARGE -2.840000 + MASS_FRACTION 0.1 + SHELL_CHARGE 6.840000 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SHELL O + CORE_CHARGE 1.186267 + MASS_FRACTION 0.2 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 - GMAX 64 + EWALD_TYPE spme + GMAX 64 &END EWALD &END POISSON &END MM &SUBSYS &CELL - ABC 10.936 10.936 10.936 + ABC 10.936 10.936 10.936 &END CELL - &TOPOLOGY - CONN_FILE ../sample_psf/uo2_2x2x2.psf - CONNECTIVITY UPSF - COORD_FILE ../sample_xyz/uo2_displ.xyz - COORDINATE XYZ - &END TOPOLOGY &KIND U MASS 238.03000 - &END + &END KIND &KIND O MASS 16.000 - &END + &END KIND + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE ../sample_psf/uo2_2x2x2.psf + COORDINATE XYZ + COORD_FILE ../sample_xyz/uo2_displ.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT uo2_shell_nvt_res_2 - RUN_TYPE MD - SAVE_MEM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 30 - TIMESTEP 0.5 - TEMPERATURE 300.0 - COMVEL_TOL 2.0E-7 - &SHELL - TEMPERATURE 25.0 - TEMP_TOL 25.0 - &END - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 6 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &PRINT - &ENERGY - &END - &SHELL_ENERGY LOW - &END - &END PRINT - &END MD - &PRINT - &TRAJECTORY - &END - &VELOCITIES - &EACH - MD 1000 - &END - &END - &SHELL_TRAJECTORY LOW - &EACH - MD 1 - &END - &END - &SHELL_VELOCITIES LOW - &EACH - MD 200 - &END - &END - &SHELL_FORCES LOW - &EACH - MD 200 - &END - &END - &CORE_TRAJECTORY LOW - &EACH - MD 1 - &END - &END - &CORE_VELOCITIES LOW - &EACH - MD 200 - &END - &END - &CORE_FORCES LOW - &EACH - MD 200 - &END - &END - &STRESS - &EACH - MD 1 - &END - &END - &RESTART - &EACH - MD 5 - &END - &END - &RESTART_HISTORY - &EACH - MD 1000 - &END - &END - &END -&END MOTION -&EXT_RESTART - RESTART_FILE_NAME uo2_shell_nvt_res-1.restart - RESTART_COUNTERS T - RESTART_POS T - RESTART_VEL T - RESTART_SHELL_POS T - RESTART_SHELL_VELOCITY T - RESTART_CORE_POS T - RESTART_CORE_VELOCITY T -&END EXT_RESTART diff --git a/tests/Fist/regtest-7-1/uo2_shell_nvt_shCSVR.inp b/tests/Fist/regtest-7-1/uo2_shell_nvt_shCSVR.inp index 0e31c7a407..29e276042f 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_nvt_shCSVR.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_nvt_shCSVR.inp @@ -1,96 +1,28 @@ - -&FORCE_EVAL - METHOD Fist - &MM - &FORCEFIELD - &CHARGE - ATOM U - CHARGE 4.0 - &END - &CHARGE - ATOM O - CHARGE -2.0 - &END - &SHELL U - CORE_CHARGE -2.840000 - SHELL_CHARGE 6.840000 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 171.556 - - &END SHELL - &SHELL O - CORE_CHARGE 1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.2 - SPRING [eV*angstrom^-2] 70.824 - - &END SHELL - &NONBONDED - &WILLIAMS - atoms U O - A [eV] 844.41 - B [angstrom^-1] 2.35159661652 - C [eV*angstrom^6] 0.0 - RCUT 10.4 - &END WILLIAMS - &BUCK4RANGES - atoms O O - A [eV] 20908.03 - B [angstrom^-1] 7.71604938272 - C [eV*angstrom^6] 229.04 - R1 1.17 - R2 1.62 - R3 2.84 - POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 - POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 - RCUT 10.4 - &END BUCK4RANGES - &WILLIAMS - atoms U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT 10.4 - &END WILLIAMS - &END NONBONDED - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA .44 - GMAX 64 - &END EWALD - &END POISSON - &END MM - &SUBSYS - &CELL - ABC 10.936 10.936 10.936 - &END CELL - &TOPOLOGY - CONN_FILE ../sample_psf/uo2_2x2x2.psf - CONNECTIVITY UPSF - COORD_FILE ../sample_xyz/uo2_displ.xyz - COORDINATE XYZ - &END TOPOLOGY - &KIND U - MASS 238.03000 - &END - &KIND O - MASS 16.000 - &END - &END SUBSYS -&END FORCE_EVAL &GLOBAL PRINT_LEVEL LOW PROJECT uo2_shell_nvt_shCSVR RUN_TYPE MD &END GLOBAL + &MOTION &MD + COMVEL_TOL 2.0E-7 ENSEMBLE NVT - STEPS 20 - TIMESTEP 0.5 + STEPS 20 TEMPERATURE 300.0 + TIMESTEP 0.5 + &PRINT + &ENERGY + &EACH + MD 1 + &END EACH + &END ENERGY + &SHELL_ENERGY LOW + &EACH + MD 1 + &END EACH + &END SHELL_ENERGY + &END PRINT &SHELL TEMPERATURE 25.0 TEMP_TOL 25.0 @@ -99,55 +31,122 @@ TYPE CSVR &CSVR TIMECON 1000 - &END - &END - &END - COMVEL_TOL 2.0E-7 + &END CSVR + &END THERMOSTAT + &END SHELL &THERMOSTAT REGION MOLECULE TYPE CSVR &CSVR TIMECON 1000 - &END - &END - &PRINT - &ENERGY - &EACH - MD 1 - &END - &END - &SHELL_ENERGY LOW - &EACH - MD 1 - &END - &END - &END PRINT + &END CSVR + &END THERMOSTAT &END MD &PRINT - &TRAJECTORY - &EACH - MD 1 - &END - &END - &VELOCITIES - &EACH - MD 1000 - &END - &END - &STRESS - &EACH - MD 1 - &END - &END &RESTART &EACH MD 5 - &END - &END + &END EACH + &END RESTART &RESTART_HISTORY &EACH MD 10 - &END - &END - &END + &END EACH + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1000 + &END EACH + &END VELOCITIES + &END PRINT &END MOTION + +&FORCE_EVAL + METHOD Fist + &MM + &FORCEFIELD + &CHARGE + ATOM U + CHARGE 4.0 + &END CHARGE + &CHARGE + ATOM O + CHARGE -2.0 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 7.71604938272 + C [eV*angstrom^6] 229.04 + POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 + POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 + R1 1.17 + R2 1.62 + R3 2.84 + RCUT 10.4 + &END BUCK4RANGES + &WILLIAMS + A [eV] 844.41 + ATOMS U O + B [angstrom^-1] 2.35159661652 + C [eV*angstrom^6] 0.0 + RCUT 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT 10.4 + &END WILLIAMS + &END NONBONDED + &SHELL U + CORE_CHARGE -2.840000 + MASS_FRACTION 0.1 + SHELL_CHARGE 6.840000 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SHELL O + CORE_CHARGE 1.186267 + MASS_FRACTION 0.2 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL + &END FORCEFIELD + &POISSON + &EWALD + ALPHA .44 + EWALD_TYPE spme + GMAX 64 + &END EWALD + &END POISSON + &END MM + &SUBSYS + &CELL + ABC 10.936 10.936 10.936 + &END CELL + &KIND U + MASS 238.03000 + &END KIND + &KIND O + MASS 16.000 + &END KIND + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE ../sample_psf/uo2_2x2x2.psf + COORDINATE XYZ + COORD_FILE ../sample_xyz/uo2_displ.xyz + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-7-1/uo2_shell_nvt_shCSVR_NOSE.inp b/tests/Fist/regtest-7-1/uo2_shell_nvt_shCSVR_NOSE.inp index 05376349f8..281a64bf6d 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_nvt_shCSVR_NOSE.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_nvt_shCSVR_NOSE.inp @@ -1,3 +1,67 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT uo2_shell_nvt_shCSVR_NOSE + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + COMVEL_TOL 2.0E-7 + ENSEMBLE NVT + STEPS 20 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &PRINT + &ENERGY + &END ENERGY + &SHELL_ENERGY LOW + &END SHELL_ENERGY + &END PRINT + &SHELL + TEMPERATURE 25.0 + TEMP_TOL 25.0 + &THERMOSTAT + &NOSE + LENGTH 6 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END SHELL + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 6 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY + &EACH + MD 10 + &END EACH + &END RESTART_HISTORY + &STRESS + &END STRESS + &TRAJECTORY + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1000 + &END EACH + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Fist &MM @@ -5,139 +69,75 @@ &CHARGE ATOM U CHARGE 4.0 - &END + &END CHARGE &CHARGE ATOM O CHARGE -2.0 - &END - &SHELL U - CORE_CHARGE -2.840000 - SHELL_CHARGE 6.840000 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 171.556 - - &END SHELL - &SHELL O - CORE_CHARGE 1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.2 - SPRING [eV*angstrom^-2] 70.824 - - &END SHELL + &END CHARGE &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 7.71604938272 + C [eV*angstrom^6] 229.04 + POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 + POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 + R1 1.17 + R2 1.62 + R3 2.84 + RCUT 10.4 + &END BUCK4RANGES &WILLIAMS - atoms U O A [eV] 844.41 + ATOMS U O B [angstrom^-1] 2.35159661652 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS - &BUCK4RANGES - atoms O O - A [eV] 20908.03 - B [angstrom^-1] 7.71604938272 - C [eV*angstrom^6] 229.04 - R1 1.17 - R2 1.62 - R3 2.84 - POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 - POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 - RCUT 10.4 - &END BUCK4RANGES &WILLIAMS - atoms U U A [eV] 0.0 + ATOMS U U B [angstrom^-1] 0.0 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS &END NONBONDED + &SHELL U + CORE_CHARGE -2.840000 + MASS_FRACTION 0.1 + SHELL_CHARGE 6.840000 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SHELL O + CORE_CHARGE 1.186267 + MASS_FRACTION 0.2 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 - GMAX 64 + EWALD_TYPE spme + GMAX 64 &END EWALD &END POISSON &END MM &SUBSYS &CELL - ABC 10.936 10.936 10.936 + ABC 10.936 10.936 10.936 &END CELL - &TOPOLOGY - CONN_FILE ../sample_psf/uo2_2x2x2.psf - CONNECTIVITY UPSF - COORD_FILE ../sample_xyz/uo2_displ.xyz - COORDINATE XYZ - &END TOPOLOGY &KIND U MASS 238.03000 - &END + &END KIND &KIND O MASS 16.000 - &END + &END KIND + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE ../sample_psf/uo2_2x2x2.psf + COORDINATE XYZ + COORD_FILE ../sample_xyz/uo2_displ.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT uo2_shell_nvt_shCSVR_NOSE - PRINT_LEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 20 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &SHELL - TEMPERATURE 25.0 - TEMP_TOL 25.0 - &THERMOSTAT - &NOSE - LENGTH 6 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END - &END - &END - COMVEL_TOL 2.0E-7 - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 6 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &PRINT - &ENERGY - &END - &SHELL_ENERGY LOW - &END - &END PRINT - &END MD - &PRINT - &TRAJECTORY - &END - &VELOCITIES - &EACH - MD 1000 - &END - &END - &STRESS - &END - &RESTART - &EACH - MD 5 - &END - &END - &RESTART_HISTORY - &EACH - MD 10 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-7-1/uo2_shell_nvt_shCSVR_R.inp b/tests/Fist/regtest-7-1/uo2_shell_nvt_shCSVR_R.inp index 4c5fbb694c..8041513cd5 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_nvt_shCSVR_R.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_nvt_shCSVR_R.inp @@ -1,97 +1,26 @@ -#CPQA DEPENDS uo2_shell_nvt_shCSVR.inp - -&FORCE_EVAL - METHOD Fist - &MM - &FORCEFIELD - &CHARGE - ATOM U - CHARGE 4.0 - &END - &CHARGE - ATOM O - CHARGE -2.0 - &END - &SHELL U - CORE_CHARGE -2.840000 - SHELL_CHARGE 6.840000 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 171.556 - - &END SHELL - &SHELL O - CORE_CHARGE 1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.2 - SPRING [eV*angstrom^-2] 70.824 - - &END SHELL - &NONBONDED - &WILLIAMS - atoms U O - A [eV] 844.41 - B [angstrom^-1] 2.35159661652 - C [eV*angstrom^6] 0.0 - RCUT 10.4 - &END WILLIAMS - &BUCK4RANGES - atoms O O - A [eV] 20908.03 - B [angstrom^-1] 7.71604938272 - C [eV*angstrom^6] 229.04 - R1 1.17 - R2 1.62 - R3 2.84 - POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 - POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 - RCUT 10.4 - &END BUCK4RANGES - &WILLIAMS - atoms U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT 10.4 - &END WILLIAMS - &END NONBONDED - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA .44 - GMAX 64 - &END EWALD - &END POISSON - &END MM - &SUBSYS - &CELL - ABC 10.936 10.936 10.936 - &END CELL - &TOPOLOGY - CONN_FILE ../sample_psf/uo2_2x2x2.psf - CONNECTIVITY UPSF - COORD_FILE ../sample_xyz/uo2_displ.xyz - COORDINATE XYZ - &END TOPOLOGY - &KIND U - MASS 238.03000 - &END - &KIND O - MASS 16.000 - &END - &END SUBSYS -&END FORCE_EVAL &GLOBAL PRINT_LEVEL LOW PROJECT uo2_shell_nvt_shCSVR RUN_TYPE MD &END GLOBAL + +&EXT_RESTART + RESTART_FILE_NAME uo2_shell_nvt_shCSVR-1.restart +&END EXT_RESTART + &MOTION &MD + COMVEL_TOL 2.0E-7 ENSEMBLE NVT - STEPS 20 - TIMESTEP 0.5 + STEPS 20 TEMPERATURE 300.0 + TIMESTEP 0.5 + &PRINT + &ENERGY + &END ENERGY + &SHELL_ENERGY LOW + &END SHELL_ENERGY + &END PRINT &SHELL TEMPERATURE 25.0 TEMP_TOL 25.0 @@ -100,46 +29,117 @@ TYPE CSVR &CSVR TIMECON 1000 - &END - &END - &END - COMVEL_TOL 2.0E-7 + &END CSVR + &END THERMOSTAT + &END SHELL &THERMOSTAT REGION MOLECULE TYPE CSVR &CSVR TIMECON 1000 - &END - &END - &PRINT - &ENERGY - &END - &SHELL_ENERGY LOW - &END - &END PRINT + &END CSVR + &END THERMOSTAT &END MD &PRINT - &TRAJECTORY - &END - &VELOCITIES - &EACH - MD 1000 - &END - &END - &STRESS - &END &RESTART &EACH MD 5 - &END - &END + &END EACH + &END RESTART &RESTART_HISTORY &EACH MD 10 - &END - &END - &END + &END EACH + &END RESTART_HISTORY + &STRESS + &END STRESS + &TRAJECTORY + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1000 + &END EACH + &END VELOCITIES + &END PRINT &END MOTION -&EXT_RESTART - RESTART_FILE_NAME uo2_shell_nvt_shCSVR-1.restart -&END + +#CPQA DEPENDS uo2_shell_nvt_shCSVR.inp +&FORCE_EVAL + METHOD Fist + &MM + &FORCEFIELD + &CHARGE + ATOM U + CHARGE 4.0 + &END CHARGE + &CHARGE + ATOM O + CHARGE -2.0 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 7.71604938272 + C [eV*angstrom^6] 229.04 + POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 + POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 + R1 1.17 + R2 1.62 + R3 2.84 + RCUT 10.4 + &END BUCK4RANGES + &WILLIAMS + A [eV] 844.41 + ATOMS U O + B [angstrom^-1] 2.35159661652 + C [eV*angstrom^6] 0.0 + RCUT 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT 10.4 + &END WILLIAMS + &END NONBONDED + &SHELL U + CORE_CHARGE -2.840000 + MASS_FRACTION 0.1 + SHELL_CHARGE 6.840000 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SHELL O + CORE_CHARGE 1.186267 + MASS_FRACTION 0.2 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL + &END FORCEFIELD + &POISSON + &EWALD + ALPHA .44 + EWALD_TYPE spme + GMAX 64 + &END EWALD + &END POISSON + &END MM + &SUBSYS + &CELL + ABC 10.936 10.936 10.936 + &END CELL + &KIND U + MASS 238.03000 + &END KIND + &KIND O + MASS 16.000 + &END KIND + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE ../sample_psf/uo2_2x2x2.psf + COORDINATE XYZ + COORD_FILE ../sample_xyz/uo2_displ.xyz + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-7-1/uo2_shell_nvt_shnose.inp b/tests/Fist/regtest-7-1/uo2_shell_nvt_shnose.inp index edf69c43df..39e7d5ab96 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_nvt_shnose.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_nvt_shnose.inp @@ -1,3 +1,66 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT uo2_shell_nvt_shnose + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + COMVEL_TOL 2.0E-7 + ENSEMBLE NVT + STEPS 20 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &PRINT + &ENERGY + &END ENERGY + &SHELL_ENERGY LOW + &END SHELL_ENERGY + &END PRINT + &SHELL + TEMPERATURE 25.0 + TEMP_TOL 25.0 + &THERMOSTAT + &NOSE + LENGTH 6 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END SHELL + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 6 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY + &EACH + MD 10 + &END EACH + &END RESTART_HISTORY + &STRESS + &END STRESS + &TRAJECTORY + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1000 + &END EACH + &END VELOCITIES + &END PRINT +&END MOTION &FORCE_EVAL METHOD Fist @@ -6,139 +69,75 @@ &CHARGE ATOM U CHARGE 4.0 - &END + &END CHARGE &CHARGE ATOM O CHARGE -2.0 - &END - &SHELL U - CORE_CHARGE -2.840000 - SHELL_CHARGE 6.840000 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 171.556 - - &END SHELL - &SHELL O - CORE_CHARGE 1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.2 - SPRING [eV*angstrom^-2] 70.824 - - &END SHELL + &END CHARGE &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 7.71604938272 + C [eV*angstrom^6] 229.04 + POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 + POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 + R1 1.17 + R2 1.62 + R3 2.84 + RCUT 10.4 + &END BUCK4RANGES &WILLIAMS - atoms U O A [eV] 844.41 + ATOMS U O B [angstrom^-1] 2.35159661652 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS - &BUCK4RANGES - atoms O O - A [eV] 20908.03 - B [angstrom^-1] 7.71604938272 - C [eV*angstrom^6] 229.04 - R1 1.17 - R2 1.62 - R3 2.84 - POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 - POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 - RCUT 10.4 - &END BUCK4RANGES &WILLIAMS - atoms U U A [eV] 0.0 + ATOMS U U B [angstrom^-1] 0.0 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS &END NONBONDED + &SHELL U + CORE_CHARGE -2.840000 + MASS_FRACTION 0.1 + SHELL_CHARGE 6.840000 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SHELL O + CORE_CHARGE 1.186267 + MASS_FRACTION 0.2 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 - GMAX 64 + EWALD_TYPE spme + GMAX 64 &END EWALD &END POISSON &END MM &SUBSYS &CELL - ABC 10.936 10.936 10.936 + ABC 10.936 10.936 10.936 &END CELL - &TOPOLOGY - CONN_FILE ../sample_psf/uo2_2x2x2.psf - CONNECTIVITY UPSF - COORD_FILE ../sample_xyz/uo2_displ.xyz - COORDINATE XYZ - &END TOPOLOGY &KIND U MASS 238.03000 - &END + &END KIND &KIND O MASS 16.000 - &END + &END KIND + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE ../sample_psf/uo2_2x2x2.psf + COORDINATE XYZ + COORD_FILE ../sample_xyz/uo2_displ.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT uo2_shell_nvt_shnose - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 20 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &SHELL - TEMPERATURE 25.0 - TEMP_TOL 25.0 - &THERMOSTAT - &NOSE - LENGTH 6 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END - &END - &END - COMVEL_TOL 2.0E-7 - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 6 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &PRINT - &ENERGY - &END - &SHELL_ENERGY LOW - &END - &END PRINT - &END MD - &PRINT - &TRAJECTORY - &END - &VELOCITIES - &EACH - MD 1000 - &END - &END - &STRESS - &END - &RESTART - &EACH - MD 5 - &END - &END - &RESTART_HISTORY - &EACH - MD 10 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-7-1/uo2_shell_nvt_shnose_b.inp b/tests/Fist/regtest-7-1/uo2_shell_nvt_shnose_b.inp index f40eaa831b..a9dce6e31d 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_nvt_shnose_b.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_nvt_shnose_b.inp @@ -1,3 +1,68 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT uo2_shell_nvt_shnose_b + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + COMVEL_TOL 2.0E-7 + ENSEMBLE NVT + STEPS 20 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &PRINT + &ENERGY + &END ENERGY + &SHELL_ENERGY LOW + &END SHELL_ENERGY + &END PRINT + &SHELL + TEMPERATURE 25.0 + TEMP_TOL 25.0 + &THERMOSTAT + REGION MASSIVE + &NOSE + LENGTH 6 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END SHELL + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 6 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY + &EACH + MD 10 + &END EACH + &END RESTART_HISTORY + &STRESS + &END STRESS + &TRAJECTORY + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1000 + &END EACH + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Fist &MM @@ -5,140 +70,75 @@ &CHARGE ATOM U CHARGE 4.0 - &END + &END CHARGE &CHARGE ATOM O CHARGE -2.0 - &END - &SHELL U - CORE_CHARGE -2.840000 - SHELL_CHARGE 6.840000 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 171.556 - - &END SHELL - &SHELL O - CORE_CHARGE 1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.2 - SPRING [eV*angstrom^-2] 70.824 - - &END SHELL + &END CHARGE &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 7.71604938272 + C [eV*angstrom^6] 229.04 + POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 + POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 + R1 1.17 + R2 1.62 + R3 2.84 + RCUT 10.4 + &END BUCK4RANGES &WILLIAMS - atoms U O A [eV] 844.41 + ATOMS U O B [angstrom^-1] 2.35159661652 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS - &BUCK4RANGES - atoms O O - A [eV] 20908.03 - B [angstrom^-1] 7.71604938272 - C [eV*angstrom^6] 229.04 - R1 1.17 - R2 1.62 - R3 2.84 - POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 - POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 - RCUT 10.4 - &END BUCK4RANGES &WILLIAMS - atoms U U A [eV] 0.0 + ATOMS U U B [angstrom^-1] 0.0 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS &END NONBONDED + &SHELL U + CORE_CHARGE -2.840000 + MASS_FRACTION 0.1 + SHELL_CHARGE 6.840000 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SHELL O + CORE_CHARGE 1.186267 + MASS_FRACTION 0.2 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 - GMAX 64 + EWALD_TYPE spme + GMAX 64 &END EWALD &END POISSON &END MM &SUBSYS &CELL - ABC 10.936 10.936 10.936 + ABC 10.936 10.936 10.936 &END CELL - &TOPOLOGY - CONN_FILE ../sample_psf/uo2_2x2x2.psf - CONNECTIVITY UPSF - COORD_FILE ../sample_xyz/uo2_displ.xyz - COORDINATE XYZ - &END TOPOLOGY &KIND U MASS 238.03000 - &END + &END KIND &KIND O MASS 16.000 - &END + &END KIND + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE ../sample_psf/uo2_2x2x2.psf + COORDINATE XYZ + COORD_FILE ../sample_xyz/uo2_displ.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT uo2_shell_nvt_shnose_b - PRINT_LEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 20 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &SHELL - TEMPERATURE 25.0 - TEMP_TOL 25.0 - &THERMOSTAT - &NOSE - LENGTH 6 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END - REGION MASSIVE - &END - &END - COMVEL_TOL 2.0E-7 - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 6 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &PRINT - &ENERGY - &END - &SHELL_ENERGY LOW - &END - &END PRINT - &END MD - &PRINT - &TRAJECTORY - &END - &VELOCITIES - &EACH - MD 1000 - &END - &END - &STRESS - &END - &RESTART - &EACH - MD 5 - &END - &END - &RESTART_HISTORY - &EACH - MD 10 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-7-1/uo2_shell_nvt_shnose_c.inp b/tests/Fist/regtest-7-1/uo2_shell_nvt_shnose_c.inp index 23465dda33..a4285aae8a 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_nvt_shnose_c.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_nvt_shnose_c.inp @@ -1,3 +1,68 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT uo2_shell_nvt_shnose_c + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + COMVEL_TOL 2.0E-7 + ENSEMBLE NVT + STEPS 20 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &PRINT + &ENERGY + &END ENERGY + &SHELL_ENERGY LOW + &END SHELL_ENERGY + &END PRINT + &SHELL + TEMPERATURE 25.0 + TEMP_TOL 25.0 + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 6 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END SHELL + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 6 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY + &EACH + MD 1000 + &END EACH + &END RESTART_HISTORY + &STRESS + &END STRESS + &TRAJECTORY + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1000 + &END EACH + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Fist &MM @@ -5,140 +70,75 @@ &CHARGE ATOM U CHARGE 4.0 - &END + &END CHARGE &CHARGE ATOM O CHARGE -2.0 - &END - &SHELL U - CORE_CHARGE -2.840000 - SHELL_CHARGE 6.840000 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 171.556 - - &END SHELL - &SHELL O - CORE_CHARGE 1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.2 - SPRING [eV*angstrom^-2] 70.824 - - &END SHELL + &END CHARGE &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 7.71604938272 + C [eV*angstrom^6] 229.04 + POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 + POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 + R1 1.17 + R2 1.62 + R3 2.84 + RCUT 10.4 + &END BUCK4RANGES &WILLIAMS - atoms U O A [eV] 844.41 + ATOMS U O B [angstrom^-1] 2.35159661652 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS - &BUCK4RANGES - atoms O O - A [eV] 20908.03 - B [angstrom^-1] 7.71604938272 - C [eV*angstrom^6] 229.04 - R1 1.17 - R2 1.62 - R3 2.84 - POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 - POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 - RCUT 10.4 - &END BUCK4RANGES &WILLIAMS - atoms U U A [eV] 0.0 + ATOMS U U B [angstrom^-1] 0.0 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS &END NONBONDED + &SHELL U + CORE_CHARGE -2.840000 + MASS_FRACTION 0.1 + SHELL_CHARGE 6.840000 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SHELL O + CORE_CHARGE 1.186267 + MASS_FRACTION 0.2 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 - GMAX 64 + EWALD_TYPE spme + GMAX 64 &END EWALD &END POISSON &END MM &SUBSYS &CELL - ABC 10.936 10.936 10.936 + ABC 10.936 10.936 10.936 &END CELL - &TOPOLOGY - CONN_FILE ../sample_psf/uo2_2x2x2.psf - CONNECTIVITY UPSF - COORD_FILE ../sample_xyz/uo2_displ.xyz - COORDINATE XYZ - &END TOPOLOGY &KIND U MASS 238.03000 - &END + &END KIND &KIND O MASS 16.000 - &END + &END KIND + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE ../sample_psf/uo2_2x2x2.psf + COORDINATE XYZ + COORD_FILE ../sample_xyz/uo2_displ.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT uo2_shell_nvt_shnose_c - PRINT_LEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 20 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &SHELL - TEMPERATURE 25.0 - TEMP_TOL 25.0 - &THERMOSTAT - &NOSE - LENGTH 6 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END - REGION MOLECULE - &END - &END - COMVEL_TOL 2.0E-7 - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 6 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &PRINT - &ENERGY - &END - &SHELL_ENERGY LOW - &END - &END PRINT - &END MD - &PRINT - &TRAJECTORY - &END - &VELOCITIES - &EACH - MD 1000 - &END - &END - &STRESS - &END - &RESTART - &EACH - MD 5 - &END - &END - &RESTART_HISTORY - &EACH - MD 1000 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-7-1/uo2_shell_nvt_shnose_r.inp b/tests/Fist/regtest-7-1/uo2_shell_nvt_shnose_r.inp index e80e7eefcb..27d5d9b118 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_nvt_shnose_r.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_nvt_shnose_r.inp @@ -1,5 +1,81 @@ -#CPQA DEPENDS uo2_shell_nvt_shnose.inp +&GLOBAL + PRINT_LEVEL LOW + PROJECT uo2_shell_nvt_shnose + RUN_TYPE MD +&END GLOBAL +&EXT_RESTART + RESTART_CORE_POS T + RESTART_CORE_VELOCITY T + RESTART_COUNTERS T + RESTART_FILE_NAME uo2_shell_nvt_shnose-1.restart + RESTART_POS T + RESTART_SHELL_POS T + RESTART_SHELL_THERMOSTAT + RESTART_SHELL_VELOCITY T + RESTART_THERMOSTAT + RESTART_VEL T +&END EXT_RESTART + +&MOTION + &MD + COMVEL_TOL 2.0E-7 + ENSEMBLE NVT + STEPS 20 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &PRINT + &ENERGY + &END ENERGY + &SHELL_ENERGY LOW + &END SHELL_ENERGY + &END PRINT + &SHELL + TEMPERATURE 25.0 + TEMP_TOL 25.0 + &THERMOSTAT + &NOSE + LENGTH 6 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END SHELL + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 6 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY + &EACH + MD 10 + &END EACH + &END RESTART_HISTORY + &STRESS + &END STRESS + &TRAJECTORY + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1000 + &END EACH + &END VELOCITIES + &END PRINT +&END MOTION + +#CPQA DEPENDS uo2_shell_nvt_shnose.inp &FORCE_EVAL METHOD Fist &MM @@ -7,152 +83,75 @@ &CHARGE ATOM U CHARGE 4.0 - &END + &END CHARGE &CHARGE ATOM O CHARGE -2.0 - &END - &SHELL U - CORE_CHARGE -2.840000 - SHELL_CHARGE 6.840000 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 171.556 - - &END SHELL - &SHELL O - CORE_CHARGE 1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.2 - SPRING [eV*angstrom^-2] 70.824 - - &END SHELL + &END CHARGE &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 7.71604938272 + C [eV*angstrom^6] 229.04 + POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 + POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 + R1 1.17 + R2 1.62 + R3 2.84 + RCUT 10.4 + &END BUCK4RANGES &WILLIAMS - atoms U O A [eV] 844.41 + ATOMS U O B [angstrom^-1] 2.35159661652 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS - &BUCK4RANGES - atoms O O - A [eV] 20908.03 - B [angstrom^-1] 7.71604938272 - C [eV*angstrom^6] 229.04 - R1 1.17 - R2 1.62 - R3 2.84 - POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 - POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 - RCUT 10.4 - &END BUCK4RANGES &WILLIAMS - atoms U U A [eV] 0.0 + ATOMS U U B [angstrom^-1] 0.0 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS &END NONBONDED + &SHELL U + CORE_CHARGE -2.840000 + MASS_FRACTION 0.1 + SHELL_CHARGE 6.840000 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SHELL O + CORE_CHARGE 1.186267 + MASS_FRACTION 0.2 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 - GMAX 64 + EWALD_TYPE spme + GMAX 64 &END EWALD &END POISSON &END MM &SUBSYS &CELL - ABC 10.936 10.936 10.936 + ABC 10.936 10.936 10.936 &END CELL - &TOPOLOGY - CONN_FILE ../sample_psf/uo2_2x2x2.psf - CONNECTIVITY UPSF - COORD_FILE ../sample_xyz/uo2_displ.xyz - COORDINATE XYZ - &END TOPOLOGY &KIND U MASS 238.03000 - &END + &END KIND &KIND O MASS 16.000 - &END + &END KIND + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE ../sample_psf/uo2_2x2x2.psf + COORDINATE XYZ + COORD_FILE ../sample_xyz/uo2_displ.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT uo2_shell_nvt_shnose - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 20 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &SHELL - TEMPERATURE 25.0 - TEMP_TOL 25.0 - &THERMOSTAT - &NOSE - LENGTH 6 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END - &END - &END - COMVEL_TOL 2.0E-7 - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 6 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &PRINT - &ENERGY - &END - &SHELL_ENERGY LOW - &END - &END PRINT - &END MD - &PRINT - &TRAJECTORY - &END - &VELOCITIES - &EACH - MD 1000 - &END - &END - &STRESS - &END - &RESTART - &EACH - MD 5 - &END - &END - &RESTART_HISTORY - &EACH - MD 10 - &END - &END - &END -&END MOTION -&EXT_RESTART - RESTART_FILE_NAME uo2_shell_nvt_shnose-1.restart - RESTART_COUNTERS T - RESTART_POS T - RESTART_VEL T - RESTART_SHELL_POS T - RESTART_SHELL_VELOCITY T - RESTART_CORE_POS T - RESTART_CORE_VELOCITY T - RESTART_THERMOSTAT - RESTART_SHELL_THERMOSTAT -&END EXT_RESTART - diff --git a/tests/Fist/regtest-7-1/uo2_shell_nvt_shnosemass.inp b/tests/Fist/regtest-7-1/uo2_shell_nvt_shnosemass.inp index d6777e5939..761a326200 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_nvt_shnosemass.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_nvt_shnosemass.inp @@ -1,3 +1,70 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT uo2_shell_nvt_shnosemass + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + COMVEL_TOL 2.0E-7 + ENSEMBLE NVT + STEPS 20 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &PRINT + &ENERGY + &END ENERGY + &SHELL_ENERGY LOW + &END SHELL_ENERGY + &END PRINT + &SHELL + TEMPERATURE 25.0 + TEMP_TOL 25.0 + &THERMOSTAT + REGION MASSIVE + &NOSE + LENGTH 6 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END SHELL + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 6 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY + &EACH + MD 10 + &END EACH + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1000 + &END EACH + &END VELOCITIES + &END PRINT +&END MOTION &FORCE_EVAL METHOD Fist @@ -6,143 +73,75 @@ &CHARGE ATOM U CHARGE 4.0 - &END + &END CHARGE &CHARGE ATOM O CHARGE -2.0 - &END - &SHELL U - CORE_CHARGE -2.840000 - SHELL_CHARGE 6.840000 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 171.556 - - &END SHELL - &SHELL O - CORE_CHARGE 1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.2 - SPRING [eV*angstrom^-2] 70.824 - - &END SHELL + &END CHARGE &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 7.71604938272 + C [eV*angstrom^6] 229.04 + POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 + POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 + R1 1.17 + R2 1.62 + R3 2.84 + RCUT 10.4 + &END BUCK4RANGES &WILLIAMS - atoms U O A [eV] 844.41 + ATOMS U O B [angstrom^-1] 2.35159661652 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS - &BUCK4RANGES - atoms O O - A [eV] 20908.03 - B [angstrom^-1] 7.71604938272 - C [eV*angstrom^6] 229.04 - R1 1.17 - R2 1.62 - R3 2.84 - POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 - POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 - RCUT 10.4 - &END BUCK4RANGES &WILLIAMS - atoms U U A [eV] 0.0 + ATOMS U U B [angstrom^-1] 0.0 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS &END NONBONDED + &SHELL U + CORE_CHARGE -2.840000 + MASS_FRACTION 0.1 + SHELL_CHARGE 6.840000 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SHELL O + CORE_CHARGE 1.186267 + MASS_FRACTION 0.2 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 - GMAX 64 + EWALD_TYPE spme + GMAX 64 &END EWALD &END POISSON &END MM &SUBSYS &CELL - ABC 10.936 10.936 10.936 + ABC 10.936 10.936 10.936 &END CELL - &TOPOLOGY - CONN_FILE ../sample_psf/uo2_2x2x2.psf - CONNECTIVITY UPSF - COORD_FILE ../sample_xyz/uo2_displ.xyz - COORDINATE XYZ - &END TOPOLOGY &KIND U MASS 238.03000 - &END + &END KIND &KIND O MASS 16.000 - &END + &END KIND + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE ../sample_psf/uo2_2x2x2.psf + COORDINATE XYZ + COORD_FILE ../sample_xyz/uo2_displ.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT uo2_shell_nvt_shnosemass - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 20 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &SHELL - TEMPERATURE 25.0 - TEMP_TOL 25.0 - &THERMOSTAT - &NOSE - LENGTH 6 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END - REGION MASSIVE - &END - &END - COMVEL_TOL 2.0E-7 - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 6 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &PRINT - &ENERGY - &END - &SHELL_ENERGY LOW - &END - &END PRINT - &END MD - &PRINT - &TRAJECTORY - &END - &VELOCITIES - &EACH - MD 1000 - &END - &END - &STRESS - &EACH - MD 1 - &END - &END - &RESTART - &EACH - MD 5 - &END - &END - &RESTART_HISTORY - &EACH - MD 10 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-7-1/uo2_shell_nvt_shnosemass_r.inp b/tests/Fist/regtest-7-1/uo2_shell_nvt_shnosemass_r.inp index ccac1770e1..2707faeace 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_nvt_shnosemass_r.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_nvt_shnosemass_r.inp @@ -1,5 +1,81 @@ -#CPQA DEPENDS uo2_shell_nvt_shnosemass.inp +&GLOBAL + PRINT_LEVEL LOW + PROJECT uo2_shell_nvt_shnosemass + RUN_TYPE MD +&END GLOBAL +&EXT_RESTART + RESTART_CORE_POS T + RESTART_CORE_VELOCITY T + RESTART_COUNTERS T + RESTART_FILE_NAME uo2_shell_nvt_shnosemass-1.restart + RESTART_POS T + RESTART_SHELL_POS T + RESTART_SHELL_VELOCITY T + RESTART_THERMOSTAT + RESTART_VEL T +&END EXT_RESTART + +&MOTION + &MD + COMVEL_TOL 2.0E-7 + ENSEMBLE NVT + STEPS 20 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &PRINT + &ENERGY + &END ENERGY + &SHELL_ENERGY LOW + &END SHELL_ENERGY + &END PRINT + &SHELL + TEMPERATURE 25.0 + TEMP_TOL 25.0 + &THERMOSTAT + REGION MASSIVE + &NOSE + LENGTH 6 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END SHELL + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 6 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY + &EACH + MD 10 + &END EACH + &END RESTART_HISTORY + &STRESS + &END STRESS + &TRAJECTORY + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1000 + &END EACH + &END VELOCITIES + &END PRINT +&END MOTION + +#CPQA DEPENDS uo2_shell_nvt_shnosemass.inp &FORCE_EVAL METHOD Fist &MM @@ -7,151 +83,75 @@ &CHARGE ATOM U CHARGE 4.0 - &END + &END CHARGE &CHARGE ATOM O CHARGE -2.0 - &END - &SHELL U - CORE_CHARGE -2.840000 - SHELL_CHARGE 6.840000 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 171.556 - - &END SHELL - &SHELL O - CORE_CHARGE 1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.2 - SPRING [eV*angstrom^-2] 70.824 - - &END SHELL + &END CHARGE &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 7.71604938272 + C [eV*angstrom^6] 229.04 + POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 + POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 + R1 1.17 + R2 1.62 + R3 2.84 + RCUT 10.4 + &END BUCK4RANGES &WILLIAMS - atoms U O A [eV] 844.41 + ATOMS U O B [angstrom^-1] 2.35159661652 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS - &BUCK4RANGES - atoms O O - A [eV] 20908.03 - B [angstrom^-1] 7.71604938272 - C [eV*angstrom^6] 229.04 - R1 1.17 - R2 1.62 - R3 2.84 - POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 - POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 - RCUT 10.4 - &END BUCK4RANGES &WILLIAMS - atoms U U A [eV] 0.0 + ATOMS U U B [angstrom^-1] 0.0 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS &END NONBONDED + &SHELL U + CORE_CHARGE -2.840000 + MASS_FRACTION 0.1 + SHELL_CHARGE 6.840000 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SHELL O + CORE_CHARGE 1.186267 + MASS_FRACTION 0.2 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 - GMAX 64 + EWALD_TYPE spme + GMAX 64 &END EWALD &END POISSON &END MM &SUBSYS &CELL - ABC 10.936 10.936 10.936 + ABC 10.936 10.936 10.936 &END CELL - &TOPOLOGY - CONN_FILE ../sample_psf/uo2_2x2x2.psf - CONNECTIVITY UPSF - COORD_FILE ../sample_xyz/uo2_displ.xyz - COORDINATE XYZ - &END TOPOLOGY &KIND U MASS 238.03000 - &END + &END KIND &KIND O MASS 16.000 - &END + &END KIND + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE ../sample_psf/uo2_2x2x2.psf + COORDINATE XYZ + COORD_FILE ../sample_xyz/uo2_displ.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT uo2_shell_nvt_shnosemass - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 20 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &SHELL - TEMPERATURE 25.0 - TEMP_TOL 25.0 - &THERMOSTAT - &NOSE - LENGTH 6 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END - REGION MASSIVE - &END - &END - COMVEL_TOL 2.0E-7 - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 6 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &PRINT - &ENERGY - &END - &SHELL_ENERGY LOW - &END - &END PRINT - &END MD - &PRINT - &TRAJECTORY - &END - &VELOCITIES - &EACH - MD 1000 - &END - &END - &STRESS - &END - &RESTART - &EACH - MD 5 - &END - &END - &RESTART_HISTORY - &EACH - MD 10 - &END - &END - &END -&END MOTION -&EXT_RESTART - RESTART_FILE_NAME uo2_shell_nvt_shnosemass-1.restart - RESTART_COUNTERS T - RESTART_POS T - RESTART_VEL T - RESTART_SHELL_POS T - RESTART_SHELL_VELOCITY T - RESTART_CORE_POS T - RESTART_CORE_VELOCITY T - RESTART_THERMOSTAT -&END EXT_RESTART diff --git a/tests/Fist/regtest-7-1/uo2_shell_nvt_tkind.inp b/tests/Fist/regtest-7-1/uo2_shell_nvt_tkind.inp index d6a2639a14..e169791be1 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_nvt_tkind.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_nvt_tkind.inp @@ -1,3 +1,62 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT uo2_shell_nvt_tkind + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + COMVEL_TOL 2.0E-7 + ENSEMBLE NVT + STEPS 20 + TEMPERATURE 300.0 + TEMP_KIND + TIMESTEP 0.5 + &PRINT + &ENERGY + &END ENERGY + &SHELL_ENERGY LOW + &END SHELL_ENERGY + &TEMP_KIND + &END TEMP_KIND + &END PRINT + &SHELL + TEMPERATURE 25.0 + TEMP_TOL 25.0 + &END SHELL + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 6 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY + &EACH + MD 1000 + &END EACH + &END RESTART_HISTORY + &STRESS + &END STRESS + &TRAJECTORY + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1000 + &END EACH + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Fist &MM @@ -5,134 +64,75 @@ &CHARGE ATOM U CHARGE 4.0 - &END + &END CHARGE &CHARGE ATOM O CHARGE -2.0 - &END - &SHELL U - CORE_CHARGE -2.840000 - SHELL_CHARGE 6.840000 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 171.556 - - &END SHELL - &SHELL O - CORE_CHARGE 1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.2 - SPRING [eV*angstrom^-2] 70.824 - - &END SHELL + &END CHARGE &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 7.71604938272 + C [eV*angstrom^6] 229.04 + POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 + POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 + R1 1.17 + R2 1.62 + R3 2.84 + RCUT 10.4 + &END BUCK4RANGES &WILLIAMS - atoms U O A [eV] 844.41 + ATOMS U O B [angstrom^-1] 2.35159661652 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS - &BUCK4RANGES - atoms O O - A [eV] 20908.03 - B [angstrom^-1] 7.71604938272 - C [eV*angstrom^6] 229.04 - R1 1.17 - R2 1.62 - R3 2.84 - POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 - POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 - RCUT 10.4 - &END BUCK4RANGES &WILLIAMS - atoms U U A [eV] 0.0 + ATOMS U U B [angstrom^-1] 0.0 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS &END NONBONDED + &SHELL U + CORE_CHARGE -2.840000 + MASS_FRACTION 0.1 + SHELL_CHARGE 6.840000 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SHELL O + CORE_CHARGE 1.186267 + MASS_FRACTION 0.2 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 - GMAX 64 + EWALD_TYPE spme + GMAX 64 &END EWALD &END POISSON &END MM &SUBSYS &CELL - ABC 10.936 10.936 10.936 + ABC 10.936 10.936 10.936 &END CELL - &TOPOLOGY - CONN_FILE ../sample_psf/uo2_2x2x2.psf - CONNECTIVITY UPSF - COORD_FILE ../sample_xyz/uo2_displ.xyz - COORDINATE XYZ - &END TOPOLOGY &KIND U MASS 238.03000 - &END + &END KIND &KIND O MASS 16.000 - &END + &END KIND + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE ../sample_psf/uo2_2x2x2.psf + COORDINATE XYZ + COORD_FILE ../sample_xyz/uo2_displ.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT uo2_shell_nvt_tkind - PRINT_LEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 20 - TIMESTEP 0.5 - TEMPERATURE 300.0 - TEMP_KIND - &SHELL - TEMPERATURE 25.0 - TEMP_TOL 25.0 - &END - COMVEL_TOL 2.0E-7 - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 6 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &PRINT - &ENERGY - &END - &SHELL_ENERGY LOW - &END - &TEMP_KIND - &END - &END PRINT - &END MD - &PRINT - &TRAJECTORY - &END - &VELOCITIES - &EACH - MD 1000 - &END - &END - &STRESS - &END - &RESTART - &EACH - MD 5 - &END - &END - &RESTART_HISTORY - &EACH - MD 1000 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-7-1/uo2_shell_nvt_tkind_1.inp b/tests/Fist/regtest-7-1/uo2_shell_nvt_tkind_1.inp index d24c3eff50..0953617f3b 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_nvt_tkind_1.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_nvt_tkind_1.inp @@ -1,3 +1,64 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT uo2_shell_nvt_tkind_1 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + COMVEL_TOL 2.0E-7 + ENSEMBLE NVT + STEPS 20 + TEMPERATURE 300.0 + TEMP_KIND + TIMESTEP 0.5 + &PRINT + &ENERGY + &END ENERGY + &SHELL_ENERGY LOW + &END SHELL_ENERGY + &TEMP_KIND + &END TEMP_KIND + &TEMP_SHELL_KIND + &END TEMP_SHELL_KIND + &END PRINT + &SHELL + TEMPERATURE 25.0 + TEMP_TOL 25.0 + &END SHELL + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 6 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY + &EACH + MD 1000 + &END EACH + &END RESTART_HISTORY + &STRESS + &END STRESS + &TRAJECTORY + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1000 + &END EACH + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Fist &MM @@ -5,136 +66,75 @@ &CHARGE ATOM U CHARGE 4.0 - &END + &END CHARGE &CHARGE ATOM O CHARGE -2.0 - &END - &SHELL U - CORE_CHARGE -2.840000 - SHELL_CHARGE 6.840000 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 171.556 - - &END SHELL - &SHELL O - CORE_CHARGE 1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.2 - SPRING [eV*angstrom^-2] 70.824 - - &END SHELL + &END CHARGE &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 7.71604938272 + C [eV*angstrom^6] 229.04 + POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 + POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 + R1 1.17 + R2 1.62 + R3 2.84 + RCUT 10.4 + &END BUCK4RANGES &WILLIAMS - atoms U O A [eV] 844.41 + ATOMS U O B [angstrom^-1] 2.35159661652 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS - &BUCK4RANGES - atoms O O - A [eV] 20908.03 - B [angstrom^-1] 7.71604938272 - C [eV*angstrom^6] 229.04 - R1 1.17 - R2 1.62 - R3 2.84 - POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 - POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 - RCUT 10.4 - &END BUCK4RANGES &WILLIAMS - atoms U U A [eV] 0.0 + ATOMS U U B [angstrom^-1] 0.0 C [eV*angstrom^6] 0.0 RCUT 10.4 &END WILLIAMS &END NONBONDED + &SHELL U + CORE_CHARGE -2.840000 + MASS_FRACTION 0.1 + SHELL_CHARGE 6.840000 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SHELL O + CORE_CHARGE 1.186267 + MASS_FRACTION 0.2 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 - GMAX 64 + EWALD_TYPE spme + GMAX 64 &END EWALD &END POISSON &END MM &SUBSYS &CELL - ABC 10.936 10.936 10.936 + ABC 10.936 10.936 10.936 &END CELL - &TOPOLOGY - CONN_FILE ../sample_psf/uo2_2x2x2.psf - CONNECTIVITY UPSF - COORD_FILE ../sample_xyz/uo2_displ.xyz - COORDINATE XYZ - &END TOPOLOGY &KIND U MASS 238.03000 - &END + &END KIND &KIND O MASS 16.000 - &END + &END KIND + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE ../sample_psf/uo2_2x2x2.psf + COORDINATE XYZ + COORD_FILE ../sample_xyz/uo2_displ.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT uo2_shell_nvt_tkind_1 - PRINT_LEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 20 - TIMESTEP 0.5 - TEMPERATURE 300.0 - TEMP_KIND - &SHELL - TEMPERATURE 25.0 - TEMP_TOL 25.0 - &END - COMVEL_TOL 2.0E-7 - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 6 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &PRINT - &ENERGY - &END - &SHELL_ENERGY LOW - &END - &TEMP_KIND - &END - &TEMP_SHELL_KIND - &END - &END PRINT - &END MD - &PRINT - &TRAJECTORY - &END - &VELOCITIES - &EACH - MD 1000 - &END - &END - &STRESS - &END - &RESTART - &EACH - MD 5 - &END - &END - &RESTART_HISTORY - &EACH - MD 1000 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-1.inp b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-1.inp index 342449d977..be08f3b385 100644 --- a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-1.inp +++ b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-1.inp @@ -1,239 +1,241 @@ &GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL medium PROJECT UO2-2x2x2-binary_restart - FLUSH_SHOULD_FLUSH - PRINT_LEVEL medium - RUN_TYPE md + RUN_TYPE md &END GLOBAL + &MOTION - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP [fs] 0.5 - TEMPERATURE [K] 300.0 - &THERMOSTAT - REGION MASSIVE - &NOSE - &END NOSE - &END THERMOSTAT - &END MD - &PRINT - &CELL OFF - &EACH - MD 1 - &END EACH - &END CELL - &RESTART - ADD_LAST NUMERIC - BACKUP_COPIES 1 - SPLIT_RESTART_FILE - &EACH - MD 5 - &END EACH - &END RESTART - &RESTART_HISTORY ON - &EACH - MD 5 - &END EACH - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM U - CHARGE +3.227252 - &END CHARGE - &CHARGE - ATOM O - CHARGE -1.613626 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 566.498 - B [angstrom^-1] 1/0.42056 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &PRINT - &GRID_INFORMATION OFF - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - MD 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - MD 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - ABC 10.8949 10.8949 10.8949 - &END CELL - &COORD - U 0.000000 0.000000 0.000000 UO2 1 - U 0.000000 2.723735 2.723735 UO2 1 - U 2.723735 0.000000 2.723735 UO2 1 - U 2.723735 2.723735 0.000000 UO2 1 - O 1.361868 1.361868 1.361868 UO2 1 - O 1.361868 1.361868 4.085602 UO2 1 - O 1.361868 4.085602 1.361868 UO2 1 - O 4.085602 1.361868 1.361868 UO2 1 - O 1.361868 4.085602 4.085602 UO2 1 - O 4.085602 1.361868 4.085602 UO2 1 - O 4.085602 4.085602 1.361868 UO2 1 - O 4.085602 4.085602 4.085602 UO2 1 - U 0.000000 0.000000 5.447470 UO2 2 - U 0.000000 2.723735 8.171205 UO2 2 - U 2.723735 0.000000 8.171205 UO2 2 - U 2.723735 2.723735 5.447470 UO2 2 - O 1.361868 1.361868 6.809337 UO2 2 - O 1.361868 1.361868 9.533072 UO2 2 - O 1.361868 4.085602 6.809337 UO2 2 - O 4.085602 1.361868 6.809337 UO2 2 - O 1.361868 4.085602 9.533072 UO2 2 - O 4.085602 1.361868 9.533072 UO2 2 - O 4.085602 4.085602 6.809337 UO2 2 - O 4.085602 4.085602 9.533072 UO2 2 - U 0.000000 5.447470 0.000000 UO2 3 - U 0.000000 8.171205 2.723735 UO2 3 - U 2.723735 5.447470 2.723735 UO2 3 - U 2.723735 8.171205 0.000000 UO2 3 - O 1.361868 6.809337 1.361868 UO2 3 - O 1.361868 6.809337 4.085602 UO2 3 - O 1.361868 9.533072 1.361868 UO2 3 - O 4.085602 6.809337 1.361868 UO2 3 - O 1.361868 9.533072 4.085602 UO2 3 - O 4.085602 6.809337 4.085602 UO2 3 - O 4.085602 9.533072 1.361868 UO2 3 - O 4.085602 9.533072 4.085602 UO2 3 - U 0.000000 5.447470 5.447470 UO2 4 - U 0.000000 8.171205 8.171205 UO2 4 - U 2.723735 5.447470 8.171205 UO2 4 - U 2.723735 8.171205 5.447470 UO2 4 - O 1.361868 6.809337 6.809337 UO2 4 - O 1.361868 6.809337 9.533072 UO2 4 - O 1.361868 9.533072 6.809337 UO2 4 - O 4.085602 6.809337 6.809337 UO2 4 - O 1.361868 9.533072 9.533072 UO2 4 - O 4.085602 6.809337 9.533072 UO2 4 - O 4.085602 9.533072 6.809337 UO2 4 - O 4.085602 9.533072 9.533072 UO2 4 - U 5.447470 0.000000 0.000000 UO2 5 - U 5.447470 2.723735 2.723735 UO2 5 - U 8.171205 0.000000 2.723735 UO2 5 - U 8.171205 2.723735 0.000000 UO2 5 - O 6.809337 1.361868 1.361868 UO2 5 - O 6.809337 1.361868 4.085602 UO2 5 - O 6.809337 4.085602 1.361868 UO2 5 - O 9.533072 1.361868 1.361868 UO2 5 - O 6.809337 4.085602 4.085602 UO2 5 - O 9.533072 1.361868 4.085602 UO2 5 - O 9.533072 4.085602 1.361868 UO2 5 - O 9.533072 4.085602 4.085602 UO2 5 - U 5.447470 0.000000 5.447470 UO2 6 - U 5.447470 2.723735 8.171205 UO2 6 - U 8.171205 0.000000 8.171205 UO2 6 - U 8.171205 2.723735 5.447470 UO2 6 - O 6.809337 1.361868 6.809337 UO2 6 - O 6.809337 1.361868 9.533072 UO2 6 - O 6.809337 4.085602 6.809337 UO2 6 - O 9.533072 1.361868 6.809337 UO2 6 - O 6.809337 4.085602 9.533072 UO2 6 - O 9.533072 1.361868 9.533072 UO2 6 - O 9.533072 4.085602 6.809337 UO2 6 - O 9.533072 4.085602 9.533072 UO2 6 - U 5.447470 5.447470 0.000000 UO2 7 - U 5.447470 8.171205 2.723735 UO2 7 - U 8.171205 5.447470 2.723735 UO2 7 - U 8.171205 8.171205 0.000000 UO2 7 - O 6.809337 6.809337 1.361868 UO2 7 - O 6.809337 6.809337 4.085602 UO2 7 - O 6.809337 9.533072 1.361868 UO2 7 - O 9.533072 6.809337 1.361868 UO2 7 - O 6.809337 9.533072 4.085602 UO2 7 - O 9.533072 6.809337 4.085602 UO2 7 - O 9.533072 9.533072 1.361868 UO2 7 - O 9.533072 9.533072 4.085602 UO2 7 - U 5.447470 5.447470 5.447470 UO2 8 - U 5.447470 8.171205 8.171205 UO2 8 - U 8.171205 5.447470 8.171205 UO2 8 - U 8.171205 8.171205 5.447470 UO2 8 - O 6.809337 6.809337 6.809337 UO2 8 - O 6.809337 6.809337 9.533072 UO2 8 - O 6.809337 9.533072 6.809337 UO2 8 - O 9.533072 6.809337 6.809337 UO2 8 - O 6.809337 9.533072 9.533072 UO2 8 - O 9.533072 6.809337 9.533072 UO2 8 - O 9.533072 9.533072 6.809337 UO2 8 - O 9.533072 9.533072 9.533072 UO2 8 - &END COORD + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE [K] 300.0 + TIMESTEP [fs] 0.5 + &THERMOSTAT + REGION MASSIVE + &NOSE + &END NOSE + &END THERMOSTAT + &END MD &PRINT - &TOPOLOGY_INFO - XYZ_INFO - &END + &CELL OFF + &EACH + MD 1 + &END EACH + &END CELL + &RESTART + ADD_LAST NUMERIC + BACKUP_COPIES 1 + SPLIT_RESTART_FILE + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY ON + &EACH + MD 5 + &END EACH + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS +&END MOTION + +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM U + CHARGE +3.227252 + &END CHARGE + &CHARGE + ATOM O + CHARGE -1.613626 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 11272.6 + ATOMS O O + B [angstrom^-1] 1/0.1363 + C [eV*angstrom^6] 134.0 + R1 [angstrom] 1.2 + R2 [angstrom] 2.1 + R3 [angstrom] 2.6 + RCUT [angstrom] 5.2 + &END BUCK4RANGES + &WILLIAMS + A [eV] 566.498 + ATOMS O U + B [angstrom^-1] 1/0.42056 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE replicated + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &PRINT + &GRID_INFORMATION OFF + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + MD 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + MD 1 + &END EACH + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + ABC 10.8949 10.8949 10.8949 + &END CELL + &COORD + U 0.000000 0.000000 0.000000 UO2 1 + U 0.000000 2.723735 2.723735 UO2 1 + U 2.723735 0.000000 2.723735 UO2 1 + U 2.723735 2.723735 0.000000 UO2 1 + O 1.361868 1.361868 1.361868 UO2 1 + O 1.361868 1.361868 4.085602 UO2 1 + O 1.361868 4.085602 1.361868 UO2 1 + O 4.085602 1.361868 1.361868 UO2 1 + O 1.361868 4.085602 4.085602 UO2 1 + O 4.085602 1.361868 4.085602 UO2 1 + O 4.085602 4.085602 1.361868 UO2 1 + O 4.085602 4.085602 4.085602 UO2 1 + U 0.000000 0.000000 5.447470 UO2 2 + U 0.000000 2.723735 8.171205 UO2 2 + U 2.723735 0.000000 8.171205 UO2 2 + U 2.723735 2.723735 5.447470 UO2 2 + O 1.361868 1.361868 6.809337 UO2 2 + O 1.361868 1.361868 9.533072 UO2 2 + O 1.361868 4.085602 6.809337 UO2 2 + O 4.085602 1.361868 6.809337 UO2 2 + O 1.361868 4.085602 9.533072 UO2 2 + O 4.085602 1.361868 9.533072 UO2 2 + O 4.085602 4.085602 6.809337 UO2 2 + O 4.085602 4.085602 9.533072 UO2 2 + U 0.000000 5.447470 0.000000 UO2 3 + U 0.000000 8.171205 2.723735 UO2 3 + U 2.723735 5.447470 2.723735 UO2 3 + U 2.723735 8.171205 0.000000 UO2 3 + O 1.361868 6.809337 1.361868 UO2 3 + O 1.361868 6.809337 4.085602 UO2 3 + O 1.361868 9.533072 1.361868 UO2 3 + O 4.085602 6.809337 1.361868 UO2 3 + O 1.361868 9.533072 4.085602 UO2 3 + O 4.085602 6.809337 4.085602 UO2 3 + O 4.085602 9.533072 1.361868 UO2 3 + O 4.085602 9.533072 4.085602 UO2 3 + U 0.000000 5.447470 5.447470 UO2 4 + U 0.000000 8.171205 8.171205 UO2 4 + U 2.723735 5.447470 8.171205 UO2 4 + U 2.723735 8.171205 5.447470 UO2 4 + O 1.361868 6.809337 6.809337 UO2 4 + O 1.361868 6.809337 9.533072 UO2 4 + O 1.361868 9.533072 6.809337 UO2 4 + O 4.085602 6.809337 6.809337 UO2 4 + O 1.361868 9.533072 9.533072 UO2 4 + O 4.085602 6.809337 9.533072 UO2 4 + O 4.085602 9.533072 6.809337 UO2 4 + O 4.085602 9.533072 9.533072 UO2 4 + U 5.447470 0.000000 0.000000 UO2 5 + U 5.447470 2.723735 2.723735 UO2 5 + U 8.171205 0.000000 2.723735 UO2 5 + U 8.171205 2.723735 0.000000 UO2 5 + O 6.809337 1.361868 1.361868 UO2 5 + O 6.809337 1.361868 4.085602 UO2 5 + O 6.809337 4.085602 1.361868 UO2 5 + O 9.533072 1.361868 1.361868 UO2 5 + O 6.809337 4.085602 4.085602 UO2 5 + O 9.533072 1.361868 4.085602 UO2 5 + O 9.533072 4.085602 1.361868 UO2 5 + O 9.533072 4.085602 4.085602 UO2 5 + U 5.447470 0.000000 5.447470 UO2 6 + U 5.447470 2.723735 8.171205 UO2 6 + U 8.171205 0.000000 8.171205 UO2 6 + U 8.171205 2.723735 5.447470 UO2 6 + O 6.809337 1.361868 6.809337 UO2 6 + O 6.809337 1.361868 9.533072 UO2 6 + O 6.809337 4.085602 6.809337 UO2 6 + O 9.533072 1.361868 6.809337 UO2 6 + O 6.809337 4.085602 9.533072 UO2 6 + O 9.533072 1.361868 9.533072 UO2 6 + O 9.533072 4.085602 6.809337 UO2 6 + O 9.533072 4.085602 9.533072 UO2 6 + U 5.447470 5.447470 0.000000 UO2 7 + U 5.447470 8.171205 2.723735 UO2 7 + U 8.171205 5.447470 2.723735 UO2 7 + U 8.171205 8.171205 0.000000 UO2 7 + O 6.809337 6.809337 1.361868 UO2 7 + O 6.809337 6.809337 4.085602 UO2 7 + O 6.809337 9.533072 1.361868 UO2 7 + O 9.533072 6.809337 1.361868 UO2 7 + O 6.809337 9.533072 4.085602 UO2 7 + O 9.533072 6.809337 4.085602 UO2 7 + O 9.533072 9.533072 1.361868 UO2 7 + O 9.533072 9.533072 4.085602 UO2 7 + U 5.447470 5.447470 5.447470 UO2 8 + U 5.447470 8.171205 8.171205 UO2 8 + U 8.171205 5.447470 8.171205 UO2 8 + U 8.171205 8.171205 5.447470 UO2 8 + O 6.809337 6.809337 6.809337 UO2 8 + O 6.809337 6.809337 9.533072 UO2 8 + O 6.809337 9.533072 6.809337 UO2 8 + O 9.533072 6.809337 6.809337 UO2 8 + O 6.809337 9.533072 9.533072 UO2 8 + O 9.533072 6.809337 9.533072 UO2 8 + O 9.533072 9.533072 6.809337 UO2 8 + O 9.533072 9.533072 9.533072 UO2 8 + &END COORD + &PRINT + &TOPOLOGY_INFO + XYZ_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-2.inp b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-2.inp index 22b3ae47e7..2429f42dfb 100644 --- a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-2.inp +++ b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-2.inp @@ -1,244 +1,247 @@ #CPQA DEPENDS UO2-2x2x2-binary_restart-1.inp &GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL medium PROJECT UO2-2x2x2-binary_restart - FLUSH_SHOULD_FLUSH - PRINT_LEVEL medium - RUN_TYPE md + RUN_TYPE md &END GLOBAL + &EXT_RESTART - RESTART_FILE_NAME UO2-2x2x2-binary_restart-1.restart - BINARY_RESTART_FILE_NAME UO2-2x2x2-binary_restart-1.restart.bin + BINARY_RESTART_FILE_NAME UO2-2x2x2-binary_restart-1.restart.bin + RESTART_FILE_NAME UO2-2x2x2-binary_restart-1.restart &END EXT_RESTART + &MOTION - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP [fs] 0.5 - TEMPERATURE [K] 300.0 - &THERMOSTAT - REGION MASSIVE - &NOSE - &END NOSE - &END THERMOSTAT - &END MD - &PRINT - &CELL OFF - &EACH - MD 1 - &END EACH - &END CELL - &RESTART - ADD_LAST NUMERIC - BACKUP_COPIES 1 - SPLIT_RESTART_FILE - &EACH - MD 5 - &END EACH - &END RESTART - &RESTART_HISTORY ON - &EACH - MD 5 - &END EACH - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM U - CHARGE +3.227252 - &END CHARGE - &CHARGE - ATOM O - CHARGE -1.613626 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 566.498 - B [angstrom^-1] 1/0.42056 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &PRINT - &GRID_INFORMATION OFF - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - MD 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - MD 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - ABC 10.8949 10.8949 10.8949 - &END CELL - &COORD - U 0.000000 0.000000 0.000000 UO2 1 - U 0.000000 2.723735 2.723735 UO2 1 - U 2.723735 0.000000 2.723735 UO2 1 - U 2.723735 2.723735 0.000000 UO2 1 - O 1.361868 1.361868 1.361868 UO2 1 - O 1.361868 1.361868 4.085602 UO2 1 - O 1.361868 4.085602 1.361868 UO2 1 - O 4.085602 1.361868 1.361868 UO2 1 - O 1.361868 4.085602 4.085602 UO2 1 - O 4.085602 1.361868 4.085602 UO2 1 - O 4.085602 4.085602 1.361868 UO2 1 - O 4.085602 4.085602 4.085602 UO2 1 - U 0.000000 0.000000 5.447470 UO2 2 - U 0.000000 2.723735 8.171205 UO2 2 - U 2.723735 0.000000 8.171205 UO2 2 - U 2.723735 2.723735 5.447470 UO2 2 - O 1.361868 1.361868 6.809337 UO2 2 - O 1.361868 1.361868 9.533072 UO2 2 - O 1.361868 4.085602 6.809337 UO2 2 - O 4.085602 1.361868 6.809337 UO2 2 - O 1.361868 4.085602 9.533072 UO2 2 - O 4.085602 1.361868 9.533072 UO2 2 - O 4.085602 4.085602 6.809337 UO2 2 - O 4.085602 4.085602 9.533072 UO2 2 - U 0.000000 5.447470 0.000000 UO2 3 - U 0.000000 8.171205 2.723735 UO2 3 - U 2.723735 5.447470 2.723735 UO2 3 - U 2.723735 8.171205 0.000000 UO2 3 - O 1.361868 6.809337 1.361868 UO2 3 - O 1.361868 6.809337 4.085602 UO2 3 - O 1.361868 9.533072 1.361868 UO2 3 - O 4.085602 6.809337 1.361868 UO2 3 - O 1.361868 9.533072 4.085602 UO2 3 - O 4.085602 6.809337 4.085602 UO2 3 - O 4.085602 9.533072 1.361868 UO2 3 - O 4.085602 9.533072 4.085602 UO2 3 - U 0.000000 5.447470 5.447470 UO2 4 - U 0.000000 8.171205 8.171205 UO2 4 - U 2.723735 5.447470 8.171205 UO2 4 - U 2.723735 8.171205 5.447470 UO2 4 - O 1.361868 6.809337 6.809337 UO2 4 - O 1.361868 6.809337 9.533072 UO2 4 - O 1.361868 9.533072 6.809337 UO2 4 - O 4.085602 6.809337 6.809337 UO2 4 - O 1.361868 9.533072 9.533072 UO2 4 - O 4.085602 6.809337 9.533072 UO2 4 - O 4.085602 9.533072 6.809337 UO2 4 - O 4.085602 9.533072 9.533072 UO2 4 - U 5.447470 0.000000 0.000000 UO2 5 - U 5.447470 2.723735 2.723735 UO2 5 - U 8.171205 0.000000 2.723735 UO2 5 - U 8.171205 2.723735 0.000000 UO2 5 - O 6.809337 1.361868 1.361868 UO2 5 - O 6.809337 1.361868 4.085602 UO2 5 - O 6.809337 4.085602 1.361868 UO2 5 - O 9.533072 1.361868 1.361868 UO2 5 - O 6.809337 4.085602 4.085602 UO2 5 - O 9.533072 1.361868 4.085602 UO2 5 - O 9.533072 4.085602 1.361868 UO2 5 - O 9.533072 4.085602 4.085602 UO2 5 - U 5.447470 0.000000 5.447470 UO2 6 - U 5.447470 2.723735 8.171205 UO2 6 - U 8.171205 0.000000 8.171205 UO2 6 - U 8.171205 2.723735 5.447470 UO2 6 - O 6.809337 1.361868 6.809337 UO2 6 - O 6.809337 1.361868 9.533072 UO2 6 - O 6.809337 4.085602 6.809337 UO2 6 - O 9.533072 1.361868 6.809337 UO2 6 - O 6.809337 4.085602 9.533072 UO2 6 - O 9.533072 1.361868 9.533072 UO2 6 - O 9.533072 4.085602 6.809337 UO2 6 - O 9.533072 4.085602 9.533072 UO2 6 - U 5.447470 5.447470 0.000000 UO2 7 - U 5.447470 8.171205 2.723735 UO2 7 - U 8.171205 5.447470 2.723735 UO2 7 - U 8.171205 8.171205 0.000000 UO2 7 - O 6.809337 6.809337 1.361868 UO2 7 - O 6.809337 6.809337 4.085602 UO2 7 - O 6.809337 9.533072 1.361868 UO2 7 - O 9.533072 6.809337 1.361868 UO2 7 - O 6.809337 9.533072 4.085602 UO2 7 - O 9.533072 6.809337 4.085602 UO2 7 - O 9.533072 9.533072 1.361868 UO2 7 - O 9.533072 9.533072 4.085602 UO2 7 - U 5.447470 5.447470 5.447470 UO2 8 - U 5.447470 8.171205 8.171205 UO2 8 - U 8.171205 5.447470 8.171205 UO2 8 - U 8.171205 8.171205 5.447470 UO2 8 - O 6.809337 6.809337 6.809337 UO2 8 - O 6.809337 6.809337 9.533072 UO2 8 - O 6.809337 9.533072 6.809337 UO2 8 - O 9.533072 6.809337 6.809337 UO2 8 - O 6.809337 9.533072 9.533072 UO2 8 - O 9.533072 6.809337 9.533072 UO2 8 - O 9.533072 9.533072 6.809337 UO2 8 - O 9.533072 9.533072 9.533072 UO2 8 - &END COORD + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE [K] 300.0 + TIMESTEP [fs] 0.5 + &THERMOSTAT + REGION MASSIVE + &NOSE + &END NOSE + &END THERMOSTAT + &END MD &PRINT - &TOPOLOGY_INFO - XYZ_INFO - &END + &CELL OFF + &EACH + MD 1 + &END EACH + &END CELL + &RESTART + ADD_LAST NUMERIC + BACKUP_COPIES 1 + SPLIT_RESTART_FILE + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY ON + &EACH + MD 5 + &END EACH + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS +&END MOTION + +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM U + CHARGE +3.227252 + &END CHARGE + &CHARGE + ATOM O + CHARGE -1.613626 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 11272.6 + ATOMS O O + B [angstrom^-1] 1/0.1363 + C [eV*angstrom^6] 134.0 + R1 [angstrom] 1.2 + R2 [angstrom] 2.1 + R3 [angstrom] 2.6 + RCUT [angstrom] 5.2 + &END BUCK4RANGES + &WILLIAMS + A [eV] 566.498 + ATOMS O U + B [angstrom^-1] 1/0.42056 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE replicated + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &PRINT + &GRID_INFORMATION OFF + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + MD 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + MD 1 + &END EACH + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + ABC 10.8949 10.8949 10.8949 + &END CELL + &COORD + U 0.000000 0.000000 0.000000 UO2 1 + U 0.000000 2.723735 2.723735 UO2 1 + U 2.723735 0.000000 2.723735 UO2 1 + U 2.723735 2.723735 0.000000 UO2 1 + O 1.361868 1.361868 1.361868 UO2 1 + O 1.361868 1.361868 4.085602 UO2 1 + O 1.361868 4.085602 1.361868 UO2 1 + O 4.085602 1.361868 1.361868 UO2 1 + O 1.361868 4.085602 4.085602 UO2 1 + O 4.085602 1.361868 4.085602 UO2 1 + O 4.085602 4.085602 1.361868 UO2 1 + O 4.085602 4.085602 4.085602 UO2 1 + U 0.000000 0.000000 5.447470 UO2 2 + U 0.000000 2.723735 8.171205 UO2 2 + U 2.723735 0.000000 8.171205 UO2 2 + U 2.723735 2.723735 5.447470 UO2 2 + O 1.361868 1.361868 6.809337 UO2 2 + O 1.361868 1.361868 9.533072 UO2 2 + O 1.361868 4.085602 6.809337 UO2 2 + O 4.085602 1.361868 6.809337 UO2 2 + O 1.361868 4.085602 9.533072 UO2 2 + O 4.085602 1.361868 9.533072 UO2 2 + O 4.085602 4.085602 6.809337 UO2 2 + O 4.085602 4.085602 9.533072 UO2 2 + U 0.000000 5.447470 0.000000 UO2 3 + U 0.000000 8.171205 2.723735 UO2 3 + U 2.723735 5.447470 2.723735 UO2 3 + U 2.723735 8.171205 0.000000 UO2 3 + O 1.361868 6.809337 1.361868 UO2 3 + O 1.361868 6.809337 4.085602 UO2 3 + O 1.361868 9.533072 1.361868 UO2 3 + O 4.085602 6.809337 1.361868 UO2 3 + O 1.361868 9.533072 4.085602 UO2 3 + O 4.085602 6.809337 4.085602 UO2 3 + O 4.085602 9.533072 1.361868 UO2 3 + O 4.085602 9.533072 4.085602 UO2 3 + U 0.000000 5.447470 5.447470 UO2 4 + U 0.000000 8.171205 8.171205 UO2 4 + U 2.723735 5.447470 8.171205 UO2 4 + U 2.723735 8.171205 5.447470 UO2 4 + O 1.361868 6.809337 6.809337 UO2 4 + O 1.361868 6.809337 9.533072 UO2 4 + O 1.361868 9.533072 6.809337 UO2 4 + O 4.085602 6.809337 6.809337 UO2 4 + O 1.361868 9.533072 9.533072 UO2 4 + O 4.085602 6.809337 9.533072 UO2 4 + O 4.085602 9.533072 6.809337 UO2 4 + O 4.085602 9.533072 9.533072 UO2 4 + U 5.447470 0.000000 0.000000 UO2 5 + U 5.447470 2.723735 2.723735 UO2 5 + U 8.171205 0.000000 2.723735 UO2 5 + U 8.171205 2.723735 0.000000 UO2 5 + O 6.809337 1.361868 1.361868 UO2 5 + O 6.809337 1.361868 4.085602 UO2 5 + O 6.809337 4.085602 1.361868 UO2 5 + O 9.533072 1.361868 1.361868 UO2 5 + O 6.809337 4.085602 4.085602 UO2 5 + O 9.533072 1.361868 4.085602 UO2 5 + O 9.533072 4.085602 1.361868 UO2 5 + O 9.533072 4.085602 4.085602 UO2 5 + U 5.447470 0.000000 5.447470 UO2 6 + U 5.447470 2.723735 8.171205 UO2 6 + U 8.171205 0.000000 8.171205 UO2 6 + U 8.171205 2.723735 5.447470 UO2 6 + O 6.809337 1.361868 6.809337 UO2 6 + O 6.809337 1.361868 9.533072 UO2 6 + O 6.809337 4.085602 6.809337 UO2 6 + O 9.533072 1.361868 6.809337 UO2 6 + O 6.809337 4.085602 9.533072 UO2 6 + O 9.533072 1.361868 9.533072 UO2 6 + O 9.533072 4.085602 6.809337 UO2 6 + O 9.533072 4.085602 9.533072 UO2 6 + U 5.447470 5.447470 0.000000 UO2 7 + U 5.447470 8.171205 2.723735 UO2 7 + U 8.171205 5.447470 2.723735 UO2 7 + U 8.171205 8.171205 0.000000 UO2 7 + O 6.809337 6.809337 1.361868 UO2 7 + O 6.809337 6.809337 4.085602 UO2 7 + O 6.809337 9.533072 1.361868 UO2 7 + O 9.533072 6.809337 1.361868 UO2 7 + O 6.809337 9.533072 4.085602 UO2 7 + O 9.533072 6.809337 4.085602 UO2 7 + O 9.533072 9.533072 1.361868 UO2 7 + O 9.533072 9.533072 4.085602 UO2 7 + U 5.447470 5.447470 5.447470 UO2 8 + U 5.447470 8.171205 8.171205 UO2 8 + U 8.171205 5.447470 8.171205 UO2 8 + U 8.171205 8.171205 5.447470 UO2 8 + O 6.809337 6.809337 6.809337 UO2 8 + O 6.809337 6.809337 9.533072 UO2 8 + O 6.809337 9.533072 6.809337 UO2 8 + O 9.533072 6.809337 6.809337 UO2 8 + O 6.809337 9.533072 9.533072 UO2 8 + O 9.533072 6.809337 9.533072 UO2 8 + O 9.533072 9.533072 6.809337 UO2 8 + O 9.533072 9.533072 9.533072 UO2 8 + &END COORD + &PRINT + &TOPOLOGY_INFO + XYZ_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-3.inp b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-3.inp index 3819ece0b8..4dc94fa14b 100644 --- a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-3.inp +++ b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-3.inp @@ -1,244 +1,247 @@ #CPQA DEPENDS UO2-2x2x2-binary_restart-2.inp &GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL medium PROJECT UO2-2x2x2-binary_restart - FLUSH_SHOULD_FLUSH - PRINT_LEVEL medium - RUN_TYPE md + RUN_TYPE md &END GLOBAL + &EXT_RESTART - RESTART_FILE_NAME UO2-2x2x2-binary_restart-1.restart - BINARY_RESTART_FILE_NAME UO2-2x2x2-binary_restart-1.restart.bin + BINARY_RESTART_FILE_NAME UO2-2x2x2-binary_restart-1.restart.bin + RESTART_FILE_NAME UO2-2x2x2-binary_restart-1.restart &END EXT_RESTART + &MOTION - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP [fs] 0.5 - TEMPERATURE [K] 300.0 - &THERMOSTAT - REGION MASSIVE - &NOSE - &END NOSE - &END THERMOSTAT - &END MD - &PRINT - &CELL OFF - &EACH - MD 1 - &END EACH - &END CELL - &RESTART - ADD_LAST NUMERIC - BACKUP_COPIES 1 - #SPLIT_RESTART_FILE - &EACH - MD 5 - &END EACH - &END RESTART - &RESTART_HISTORY ON - &EACH - MD 5 - &END EACH - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM U - CHARGE +3.227252 - &END CHARGE - &CHARGE - ATOM O - CHARGE -1.613626 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 566.498 - B [angstrom^-1] 1/0.42056 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &PRINT - &GRID_INFORMATION OFF - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - MD 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - MD 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - ABC 10.8949 10.8949 10.8949 - &END CELL - &COORD - U 0.000000 0.000000 0.000000 UO2 1 - U 0.000000 2.723735 2.723735 UO2 1 - U 2.723735 0.000000 2.723735 UO2 1 - U 2.723735 2.723735 0.000000 UO2 1 - O 1.361868 1.361868 1.361868 UO2 1 - O 1.361868 1.361868 4.085602 UO2 1 - O 1.361868 4.085602 1.361868 UO2 1 - O 4.085602 1.361868 1.361868 UO2 1 - O 1.361868 4.085602 4.085602 UO2 1 - O 4.085602 1.361868 4.085602 UO2 1 - O 4.085602 4.085602 1.361868 UO2 1 - O 4.085602 4.085602 4.085602 UO2 1 - U 0.000000 0.000000 5.447470 UO2 2 - U 0.000000 2.723735 8.171205 UO2 2 - U 2.723735 0.000000 8.171205 UO2 2 - U 2.723735 2.723735 5.447470 UO2 2 - O 1.361868 1.361868 6.809337 UO2 2 - O 1.361868 1.361868 9.533072 UO2 2 - O 1.361868 4.085602 6.809337 UO2 2 - O 4.085602 1.361868 6.809337 UO2 2 - O 1.361868 4.085602 9.533072 UO2 2 - O 4.085602 1.361868 9.533072 UO2 2 - O 4.085602 4.085602 6.809337 UO2 2 - O 4.085602 4.085602 9.533072 UO2 2 - U 0.000000 5.447470 0.000000 UO2 3 - U 0.000000 8.171205 2.723735 UO2 3 - U 2.723735 5.447470 2.723735 UO2 3 - U 2.723735 8.171205 0.000000 UO2 3 - O 1.361868 6.809337 1.361868 UO2 3 - O 1.361868 6.809337 4.085602 UO2 3 - O 1.361868 9.533072 1.361868 UO2 3 - O 4.085602 6.809337 1.361868 UO2 3 - O 1.361868 9.533072 4.085602 UO2 3 - O 4.085602 6.809337 4.085602 UO2 3 - O 4.085602 9.533072 1.361868 UO2 3 - O 4.085602 9.533072 4.085602 UO2 3 - U 0.000000 5.447470 5.447470 UO2 4 - U 0.000000 8.171205 8.171205 UO2 4 - U 2.723735 5.447470 8.171205 UO2 4 - U 2.723735 8.171205 5.447470 UO2 4 - O 1.361868 6.809337 6.809337 UO2 4 - O 1.361868 6.809337 9.533072 UO2 4 - O 1.361868 9.533072 6.809337 UO2 4 - O 4.085602 6.809337 6.809337 UO2 4 - O 1.361868 9.533072 9.533072 UO2 4 - O 4.085602 6.809337 9.533072 UO2 4 - O 4.085602 9.533072 6.809337 UO2 4 - O 4.085602 9.533072 9.533072 UO2 4 - U 5.447470 0.000000 0.000000 UO2 5 - U 5.447470 2.723735 2.723735 UO2 5 - U 8.171205 0.000000 2.723735 UO2 5 - U 8.171205 2.723735 0.000000 UO2 5 - O 6.809337 1.361868 1.361868 UO2 5 - O 6.809337 1.361868 4.085602 UO2 5 - O 6.809337 4.085602 1.361868 UO2 5 - O 9.533072 1.361868 1.361868 UO2 5 - O 6.809337 4.085602 4.085602 UO2 5 - O 9.533072 1.361868 4.085602 UO2 5 - O 9.533072 4.085602 1.361868 UO2 5 - O 9.533072 4.085602 4.085602 UO2 5 - U 5.447470 0.000000 5.447470 UO2 6 - U 5.447470 2.723735 8.171205 UO2 6 - U 8.171205 0.000000 8.171205 UO2 6 - U 8.171205 2.723735 5.447470 UO2 6 - O 6.809337 1.361868 6.809337 UO2 6 - O 6.809337 1.361868 9.533072 UO2 6 - O 6.809337 4.085602 6.809337 UO2 6 - O 9.533072 1.361868 6.809337 UO2 6 - O 6.809337 4.085602 9.533072 UO2 6 - O 9.533072 1.361868 9.533072 UO2 6 - O 9.533072 4.085602 6.809337 UO2 6 - O 9.533072 4.085602 9.533072 UO2 6 - U 5.447470 5.447470 0.000000 UO2 7 - U 5.447470 8.171205 2.723735 UO2 7 - U 8.171205 5.447470 2.723735 UO2 7 - U 8.171205 8.171205 0.000000 UO2 7 - O 6.809337 6.809337 1.361868 UO2 7 - O 6.809337 6.809337 4.085602 UO2 7 - O 6.809337 9.533072 1.361868 UO2 7 - O 9.533072 6.809337 1.361868 UO2 7 - O 6.809337 9.533072 4.085602 UO2 7 - O 9.533072 6.809337 4.085602 UO2 7 - O 9.533072 9.533072 1.361868 UO2 7 - O 9.533072 9.533072 4.085602 UO2 7 - U 5.447470 5.447470 5.447470 UO2 8 - U 5.447470 8.171205 8.171205 UO2 8 - U 8.171205 5.447470 8.171205 UO2 8 - U 8.171205 8.171205 5.447470 UO2 8 - O 6.809337 6.809337 6.809337 UO2 8 - O 6.809337 6.809337 9.533072 UO2 8 - O 6.809337 9.533072 6.809337 UO2 8 - O 9.533072 6.809337 6.809337 UO2 8 - O 6.809337 9.533072 9.533072 UO2 8 - O 9.533072 6.809337 9.533072 UO2 8 - O 9.533072 9.533072 6.809337 UO2 8 - O 9.533072 9.533072 9.533072 UO2 8 - &END COORD + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE [K] 300.0 + TIMESTEP [fs] 0.5 + &THERMOSTAT + REGION MASSIVE + &NOSE + &END NOSE + &END THERMOSTAT + &END MD &PRINT - &TOPOLOGY_INFO - XYZ_INFO - &END + &CELL OFF + &EACH + MD 1 + &END EACH + &END CELL + &RESTART + ADD_LAST NUMERIC + BACKUP_COPIES 1 + #SPLIT_RESTART_FILE + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY ON + &EACH + MD 5 + &END EACH + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS +&END MOTION + +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM U + CHARGE +3.227252 + &END CHARGE + &CHARGE + ATOM O + CHARGE -1.613626 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 11272.6 + ATOMS O O + B [angstrom^-1] 1/0.1363 + C [eV*angstrom^6] 134.0 + R1 [angstrom] 1.2 + R2 [angstrom] 2.1 + R3 [angstrom] 2.6 + RCUT [angstrom] 5.2 + &END BUCK4RANGES + &WILLIAMS + A [eV] 566.498 + ATOMS O U + B [angstrom^-1] 1/0.42056 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE replicated + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &PRINT + &GRID_INFORMATION OFF + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + MD 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + MD 1 + &END EACH + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + ABC 10.8949 10.8949 10.8949 + &END CELL + &COORD + U 0.000000 0.000000 0.000000 UO2 1 + U 0.000000 2.723735 2.723735 UO2 1 + U 2.723735 0.000000 2.723735 UO2 1 + U 2.723735 2.723735 0.000000 UO2 1 + O 1.361868 1.361868 1.361868 UO2 1 + O 1.361868 1.361868 4.085602 UO2 1 + O 1.361868 4.085602 1.361868 UO2 1 + O 4.085602 1.361868 1.361868 UO2 1 + O 1.361868 4.085602 4.085602 UO2 1 + O 4.085602 1.361868 4.085602 UO2 1 + O 4.085602 4.085602 1.361868 UO2 1 + O 4.085602 4.085602 4.085602 UO2 1 + U 0.000000 0.000000 5.447470 UO2 2 + U 0.000000 2.723735 8.171205 UO2 2 + U 2.723735 0.000000 8.171205 UO2 2 + U 2.723735 2.723735 5.447470 UO2 2 + O 1.361868 1.361868 6.809337 UO2 2 + O 1.361868 1.361868 9.533072 UO2 2 + O 1.361868 4.085602 6.809337 UO2 2 + O 4.085602 1.361868 6.809337 UO2 2 + O 1.361868 4.085602 9.533072 UO2 2 + O 4.085602 1.361868 9.533072 UO2 2 + O 4.085602 4.085602 6.809337 UO2 2 + O 4.085602 4.085602 9.533072 UO2 2 + U 0.000000 5.447470 0.000000 UO2 3 + U 0.000000 8.171205 2.723735 UO2 3 + U 2.723735 5.447470 2.723735 UO2 3 + U 2.723735 8.171205 0.000000 UO2 3 + O 1.361868 6.809337 1.361868 UO2 3 + O 1.361868 6.809337 4.085602 UO2 3 + O 1.361868 9.533072 1.361868 UO2 3 + O 4.085602 6.809337 1.361868 UO2 3 + O 1.361868 9.533072 4.085602 UO2 3 + O 4.085602 6.809337 4.085602 UO2 3 + O 4.085602 9.533072 1.361868 UO2 3 + O 4.085602 9.533072 4.085602 UO2 3 + U 0.000000 5.447470 5.447470 UO2 4 + U 0.000000 8.171205 8.171205 UO2 4 + U 2.723735 5.447470 8.171205 UO2 4 + U 2.723735 8.171205 5.447470 UO2 4 + O 1.361868 6.809337 6.809337 UO2 4 + O 1.361868 6.809337 9.533072 UO2 4 + O 1.361868 9.533072 6.809337 UO2 4 + O 4.085602 6.809337 6.809337 UO2 4 + O 1.361868 9.533072 9.533072 UO2 4 + O 4.085602 6.809337 9.533072 UO2 4 + O 4.085602 9.533072 6.809337 UO2 4 + O 4.085602 9.533072 9.533072 UO2 4 + U 5.447470 0.000000 0.000000 UO2 5 + U 5.447470 2.723735 2.723735 UO2 5 + U 8.171205 0.000000 2.723735 UO2 5 + U 8.171205 2.723735 0.000000 UO2 5 + O 6.809337 1.361868 1.361868 UO2 5 + O 6.809337 1.361868 4.085602 UO2 5 + O 6.809337 4.085602 1.361868 UO2 5 + O 9.533072 1.361868 1.361868 UO2 5 + O 6.809337 4.085602 4.085602 UO2 5 + O 9.533072 1.361868 4.085602 UO2 5 + O 9.533072 4.085602 1.361868 UO2 5 + O 9.533072 4.085602 4.085602 UO2 5 + U 5.447470 0.000000 5.447470 UO2 6 + U 5.447470 2.723735 8.171205 UO2 6 + U 8.171205 0.000000 8.171205 UO2 6 + U 8.171205 2.723735 5.447470 UO2 6 + O 6.809337 1.361868 6.809337 UO2 6 + O 6.809337 1.361868 9.533072 UO2 6 + O 6.809337 4.085602 6.809337 UO2 6 + O 9.533072 1.361868 6.809337 UO2 6 + O 6.809337 4.085602 9.533072 UO2 6 + O 9.533072 1.361868 9.533072 UO2 6 + O 9.533072 4.085602 6.809337 UO2 6 + O 9.533072 4.085602 9.533072 UO2 6 + U 5.447470 5.447470 0.000000 UO2 7 + U 5.447470 8.171205 2.723735 UO2 7 + U 8.171205 5.447470 2.723735 UO2 7 + U 8.171205 8.171205 0.000000 UO2 7 + O 6.809337 6.809337 1.361868 UO2 7 + O 6.809337 6.809337 4.085602 UO2 7 + O 6.809337 9.533072 1.361868 UO2 7 + O 9.533072 6.809337 1.361868 UO2 7 + O 6.809337 9.533072 4.085602 UO2 7 + O 9.533072 6.809337 4.085602 UO2 7 + O 9.533072 9.533072 1.361868 UO2 7 + O 9.533072 9.533072 4.085602 UO2 7 + U 5.447470 5.447470 5.447470 UO2 8 + U 5.447470 8.171205 8.171205 UO2 8 + U 8.171205 5.447470 8.171205 UO2 8 + U 8.171205 8.171205 5.447470 UO2 8 + O 6.809337 6.809337 6.809337 UO2 8 + O 6.809337 6.809337 9.533072 UO2 8 + O 6.809337 9.533072 6.809337 UO2 8 + O 9.533072 6.809337 6.809337 UO2 8 + O 6.809337 9.533072 9.533072 UO2 8 + O 9.533072 6.809337 9.533072 UO2 8 + O 9.533072 9.533072 6.809337 UO2 8 + O 9.533072 9.533072 9.533072 UO2 8 + &END COORD + &PRINT + &TOPOLOGY_INFO + XYZ_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-4.inp b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-4.inp index 74614c4302..919514e0a3 100644 --- a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-4.inp +++ b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-4.inp @@ -1,244 +1,247 @@ #CPQA DEPENDS UO2-2x2x2-binary_restart-3.inp &GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL medium PROJECT UO2-2x2x2-binary_restart - FLUSH_SHOULD_FLUSH - PRINT_LEVEL medium - RUN_TYPE md + RUN_TYPE md &END GLOBAL + &EXT_RESTART - RESTART_FILE_NAME UO2-2x2x2-binary_restart-1.restart -#BINARY_RESTART_FILE_NAME UO2-2x2x2-binary_restart-1.restart.bin + RESTART_FILE_NAME UO2-2x2x2-binary_restart-1.restart + #BINARY_RESTART_FILE_NAME UO2-2x2x2-binary_restart-1.restart.bin &END EXT_RESTART + &MOTION - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP [fs] 0.5 - TEMPERATURE [K] 300.0 - &THERMOSTAT - REGION MASSIVE - &NOSE - &END NOSE - &END THERMOSTAT - &END MD - &PRINT - &CELL OFF - &EACH - MD 1 - &END EACH - &END CELL - &RESTART - ADD_LAST NUMERIC - BACKUP_COPIES 1 - #SPLIT_RESTART_FILE - &EACH - MD 5 - &END EACH - &END RESTART - &RESTART_HISTORY ON - &EACH - MD 5 - &END EACH - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM U - CHARGE +3.227252 - &END CHARGE - &CHARGE - ATOM O - CHARGE -1.613626 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 566.498 - B [angstrom^-1] 1/0.42056 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &PRINT - &GRID_INFORMATION OFF - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - MD 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - MD 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - ABC 10.8949 10.8949 10.8949 - &END CELL - &COORD - U 0.000000 0.000000 0.000000 UO2 1 - U 0.000000 2.723735 2.723735 UO2 1 - U 2.723735 0.000000 2.723735 UO2 1 - U 2.723735 2.723735 0.000000 UO2 1 - O 1.361868 1.361868 1.361868 UO2 1 - O 1.361868 1.361868 4.085602 UO2 1 - O 1.361868 4.085602 1.361868 UO2 1 - O 4.085602 1.361868 1.361868 UO2 1 - O 1.361868 4.085602 4.085602 UO2 1 - O 4.085602 1.361868 4.085602 UO2 1 - O 4.085602 4.085602 1.361868 UO2 1 - O 4.085602 4.085602 4.085602 UO2 1 - U 0.000000 0.000000 5.447470 UO2 2 - U 0.000000 2.723735 8.171205 UO2 2 - U 2.723735 0.000000 8.171205 UO2 2 - U 2.723735 2.723735 5.447470 UO2 2 - O 1.361868 1.361868 6.809337 UO2 2 - O 1.361868 1.361868 9.533072 UO2 2 - O 1.361868 4.085602 6.809337 UO2 2 - O 4.085602 1.361868 6.809337 UO2 2 - O 1.361868 4.085602 9.533072 UO2 2 - O 4.085602 1.361868 9.533072 UO2 2 - O 4.085602 4.085602 6.809337 UO2 2 - O 4.085602 4.085602 9.533072 UO2 2 - U 0.000000 5.447470 0.000000 UO2 3 - U 0.000000 8.171205 2.723735 UO2 3 - U 2.723735 5.447470 2.723735 UO2 3 - U 2.723735 8.171205 0.000000 UO2 3 - O 1.361868 6.809337 1.361868 UO2 3 - O 1.361868 6.809337 4.085602 UO2 3 - O 1.361868 9.533072 1.361868 UO2 3 - O 4.085602 6.809337 1.361868 UO2 3 - O 1.361868 9.533072 4.085602 UO2 3 - O 4.085602 6.809337 4.085602 UO2 3 - O 4.085602 9.533072 1.361868 UO2 3 - O 4.085602 9.533072 4.085602 UO2 3 - U 0.000000 5.447470 5.447470 UO2 4 - U 0.000000 8.171205 8.171205 UO2 4 - U 2.723735 5.447470 8.171205 UO2 4 - U 2.723735 8.171205 5.447470 UO2 4 - O 1.361868 6.809337 6.809337 UO2 4 - O 1.361868 6.809337 9.533072 UO2 4 - O 1.361868 9.533072 6.809337 UO2 4 - O 4.085602 6.809337 6.809337 UO2 4 - O 1.361868 9.533072 9.533072 UO2 4 - O 4.085602 6.809337 9.533072 UO2 4 - O 4.085602 9.533072 6.809337 UO2 4 - O 4.085602 9.533072 9.533072 UO2 4 - U 5.447470 0.000000 0.000000 UO2 5 - U 5.447470 2.723735 2.723735 UO2 5 - U 8.171205 0.000000 2.723735 UO2 5 - U 8.171205 2.723735 0.000000 UO2 5 - O 6.809337 1.361868 1.361868 UO2 5 - O 6.809337 1.361868 4.085602 UO2 5 - O 6.809337 4.085602 1.361868 UO2 5 - O 9.533072 1.361868 1.361868 UO2 5 - O 6.809337 4.085602 4.085602 UO2 5 - O 9.533072 1.361868 4.085602 UO2 5 - O 9.533072 4.085602 1.361868 UO2 5 - O 9.533072 4.085602 4.085602 UO2 5 - U 5.447470 0.000000 5.447470 UO2 6 - U 5.447470 2.723735 8.171205 UO2 6 - U 8.171205 0.000000 8.171205 UO2 6 - U 8.171205 2.723735 5.447470 UO2 6 - O 6.809337 1.361868 6.809337 UO2 6 - O 6.809337 1.361868 9.533072 UO2 6 - O 6.809337 4.085602 6.809337 UO2 6 - O 9.533072 1.361868 6.809337 UO2 6 - O 6.809337 4.085602 9.533072 UO2 6 - O 9.533072 1.361868 9.533072 UO2 6 - O 9.533072 4.085602 6.809337 UO2 6 - O 9.533072 4.085602 9.533072 UO2 6 - U 5.447470 5.447470 0.000000 UO2 7 - U 5.447470 8.171205 2.723735 UO2 7 - U 8.171205 5.447470 2.723735 UO2 7 - U 8.171205 8.171205 0.000000 UO2 7 - O 6.809337 6.809337 1.361868 UO2 7 - O 6.809337 6.809337 4.085602 UO2 7 - O 6.809337 9.533072 1.361868 UO2 7 - O 9.533072 6.809337 1.361868 UO2 7 - O 6.809337 9.533072 4.085602 UO2 7 - O 9.533072 6.809337 4.085602 UO2 7 - O 9.533072 9.533072 1.361868 UO2 7 - O 9.533072 9.533072 4.085602 UO2 7 - U 5.447470 5.447470 5.447470 UO2 8 - U 5.447470 8.171205 8.171205 UO2 8 - U 8.171205 5.447470 8.171205 UO2 8 - U 8.171205 8.171205 5.447470 UO2 8 - O 6.809337 6.809337 6.809337 UO2 8 - O 6.809337 6.809337 9.533072 UO2 8 - O 6.809337 9.533072 6.809337 UO2 8 - O 9.533072 6.809337 6.809337 UO2 8 - O 6.809337 9.533072 9.533072 UO2 8 - O 9.533072 6.809337 9.533072 UO2 8 - O 9.533072 9.533072 6.809337 UO2 8 - O 9.533072 9.533072 9.533072 UO2 8 - &END COORD + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE [K] 300.0 + TIMESTEP [fs] 0.5 + &THERMOSTAT + REGION MASSIVE + &NOSE + &END NOSE + &END THERMOSTAT + &END MD &PRINT - &TOPOLOGY_INFO - XYZ_INFO - &END + &CELL OFF + &EACH + MD 1 + &END EACH + &END CELL + &RESTART + ADD_LAST NUMERIC + BACKUP_COPIES 1 + #SPLIT_RESTART_FILE + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY ON + &EACH + MD 5 + &END EACH + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS +&END MOTION + +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM U + CHARGE +3.227252 + &END CHARGE + &CHARGE + ATOM O + CHARGE -1.613626 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 11272.6 + ATOMS O O + B [angstrom^-1] 1/0.1363 + C [eV*angstrom^6] 134.0 + R1 [angstrom] 1.2 + R2 [angstrom] 2.1 + R3 [angstrom] 2.6 + RCUT [angstrom] 5.2 + &END BUCK4RANGES + &WILLIAMS + A [eV] 566.498 + ATOMS O U + B [angstrom^-1] 1/0.42056 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE replicated + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &PRINT + &GRID_INFORMATION OFF + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + MD 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + MD 1 + &END EACH + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + ABC 10.8949 10.8949 10.8949 + &END CELL + &COORD + U 0.000000 0.000000 0.000000 UO2 1 + U 0.000000 2.723735 2.723735 UO2 1 + U 2.723735 0.000000 2.723735 UO2 1 + U 2.723735 2.723735 0.000000 UO2 1 + O 1.361868 1.361868 1.361868 UO2 1 + O 1.361868 1.361868 4.085602 UO2 1 + O 1.361868 4.085602 1.361868 UO2 1 + O 4.085602 1.361868 1.361868 UO2 1 + O 1.361868 4.085602 4.085602 UO2 1 + O 4.085602 1.361868 4.085602 UO2 1 + O 4.085602 4.085602 1.361868 UO2 1 + O 4.085602 4.085602 4.085602 UO2 1 + U 0.000000 0.000000 5.447470 UO2 2 + U 0.000000 2.723735 8.171205 UO2 2 + U 2.723735 0.000000 8.171205 UO2 2 + U 2.723735 2.723735 5.447470 UO2 2 + O 1.361868 1.361868 6.809337 UO2 2 + O 1.361868 1.361868 9.533072 UO2 2 + O 1.361868 4.085602 6.809337 UO2 2 + O 4.085602 1.361868 6.809337 UO2 2 + O 1.361868 4.085602 9.533072 UO2 2 + O 4.085602 1.361868 9.533072 UO2 2 + O 4.085602 4.085602 6.809337 UO2 2 + O 4.085602 4.085602 9.533072 UO2 2 + U 0.000000 5.447470 0.000000 UO2 3 + U 0.000000 8.171205 2.723735 UO2 3 + U 2.723735 5.447470 2.723735 UO2 3 + U 2.723735 8.171205 0.000000 UO2 3 + O 1.361868 6.809337 1.361868 UO2 3 + O 1.361868 6.809337 4.085602 UO2 3 + O 1.361868 9.533072 1.361868 UO2 3 + O 4.085602 6.809337 1.361868 UO2 3 + O 1.361868 9.533072 4.085602 UO2 3 + O 4.085602 6.809337 4.085602 UO2 3 + O 4.085602 9.533072 1.361868 UO2 3 + O 4.085602 9.533072 4.085602 UO2 3 + U 0.000000 5.447470 5.447470 UO2 4 + U 0.000000 8.171205 8.171205 UO2 4 + U 2.723735 5.447470 8.171205 UO2 4 + U 2.723735 8.171205 5.447470 UO2 4 + O 1.361868 6.809337 6.809337 UO2 4 + O 1.361868 6.809337 9.533072 UO2 4 + O 1.361868 9.533072 6.809337 UO2 4 + O 4.085602 6.809337 6.809337 UO2 4 + O 1.361868 9.533072 9.533072 UO2 4 + O 4.085602 6.809337 9.533072 UO2 4 + O 4.085602 9.533072 6.809337 UO2 4 + O 4.085602 9.533072 9.533072 UO2 4 + U 5.447470 0.000000 0.000000 UO2 5 + U 5.447470 2.723735 2.723735 UO2 5 + U 8.171205 0.000000 2.723735 UO2 5 + U 8.171205 2.723735 0.000000 UO2 5 + O 6.809337 1.361868 1.361868 UO2 5 + O 6.809337 1.361868 4.085602 UO2 5 + O 6.809337 4.085602 1.361868 UO2 5 + O 9.533072 1.361868 1.361868 UO2 5 + O 6.809337 4.085602 4.085602 UO2 5 + O 9.533072 1.361868 4.085602 UO2 5 + O 9.533072 4.085602 1.361868 UO2 5 + O 9.533072 4.085602 4.085602 UO2 5 + U 5.447470 0.000000 5.447470 UO2 6 + U 5.447470 2.723735 8.171205 UO2 6 + U 8.171205 0.000000 8.171205 UO2 6 + U 8.171205 2.723735 5.447470 UO2 6 + O 6.809337 1.361868 6.809337 UO2 6 + O 6.809337 1.361868 9.533072 UO2 6 + O 6.809337 4.085602 6.809337 UO2 6 + O 9.533072 1.361868 6.809337 UO2 6 + O 6.809337 4.085602 9.533072 UO2 6 + O 9.533072 1.361868 9.533072 UO2 6 + O 9.533072 4.085602 6.809337 UO2 6 + O 9.533072 4.085602 9.533072 UO2 6 + U 5.447470 5.447470 0.000000 UO2 7 + U 5.447470 8.171205 2.723735 UO2 7 + U 8.171205 5.447470 2.723735 UO2 7 + U 8.171205 8.171205 0.000000 UO2 7 + O 6.809337 6.809337 1.361868 UO2 7 + O 6.809337 6.809337 4.085602 UO2 7 + O 6.809337 9.533072 1.361868 UO2 7 + O 9.533072 6.809337 1.361868 UO2 7 + O 6.809337 9.533072 4.085602 UO2 7 + O 9.533072 6.809337 4.085602 UO2 7 + O 9.533072 9.533072 1.361868 UO2 7 + O 9.533072 9.533072 4.085602 UO2 7 + U 5.447470 5.447470 5.447470 UO2 8 + U 5.447470 8.171205 8.171205 UO2 8 + U 8.171205 5.447470 8.171205 UO2 8 + U 8.171205 8.171205 5.447470 UO2 8 + O 6.809337 6.809337 6.809337 UO2 8 + O 6.809337 6.809337 9.533072 UO2 8 + O 6.809337 9.533072 6.809337 UO2 8 + O 9.533072 6.809337 6.809337 UO2 8 + O 6.809337 9.533072 9.533072 UO2 8 + O 9.533072 6.809337 9.533072 UO2 8 + O 9.533072 9.533072 6.809337 UO2 8 + O 9.533072 9.533072 9.533072 UO2 8 + &END COORD + &PRINT + &TOPOLOGY_INFO + XYZ_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-1.inp b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-1.inp index e63216504b..1ec5be8052 100644 --- a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-1.inp +++ b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-1.inp @@ -1,245 +1,247 @@ &GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL medium PROJECT UO2-2x2x2-binary_restart-cs - FLUSH_SHOULD_FLUSH - PRINT_LEVEL medium - RUN_TYPE md + RUN_TYPE md &END GLOBAL + &MOTION - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP [fs] 0.5 - TEMPERATURE [K] 300.0 - &THERMOSTAT - REGION MASSIVE - &NOSE - &END NOSE - &END THERMOSTAT - &END MD - &PRINT - &CELL OFF - &EACH - MD 1 - &END EACH - &END CELL - &RESTART - ADD_LAST NUMERIC - BACKUP_COPIES 1 - SPLIT_RESTART_FILE - &EACH - MD 5 - &END EACH - &END RESTART - &RESTART_HISTORY ON - &EACH - MD 5 - &END EACH - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &SHELL O - CORE_CHARGE +1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 70.824 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &SHELL U - CORE_CHARGE -2.84 - SHELL_CHARGE +6.84 - MASS_FRACTION 0.01 - SPRING [eV*angstrom^-2] 171.556 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 20908.03 - B [angstrom^-1] 1/0.129629 - C [eV*angstrom^6] 229.04 - R1 [angstrom] 1.17 - R2 [angstrom] 1.62 - R3 [angstrom] 2.84 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 844.41 - B [angstrom^-1] 1/0.425243 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &PRINT - &GRID_INFORMATION OFF - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - MD 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - MD 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - ABC 10.8949 10.8949 10.8949 - &END CELL - &COORD - U 0.000000 0.000000 0.000000 UO2 1 - U 0.000000 2.723735 2.723735 UO2 1 - U 2.723735 0.000000 2.723735 UO2 1 - U 2.723735 2.723735 0.000000 UO2 1 - O 1.361868 1.361868 1.361868 UO2 1 - O 1.361868 1.361868 4.085602 UO2 1 - O 1.361868 4.085602 1.361868 UO2 1 - O 4.085602 1.361868 1.361868 UO2 1 - O 1.361868 4.085602 4.085602 UO2 1 - O 4.085602 1.361868 4.085602 UO2 1 - O 4.085602 4.085602 1.361868 UO2 1 - O 4.085602 4.085602 4.085602 UO2 1 - U 0.000000 0.000000 5.447470 UO2 2 - U 0.000000 2.723735 8.171205 UO2 2 - U 2.723735 0.000000 8.171205 UO2 2 - U 2.723735 2.723735 5.447470 UO2 2 - O 1.361868 1.361868 6.809337 UO2 2 - O 1.361868 1.361868 9.533072 UO2 2 - O 1.361868 4.085602 6.809337 UO2 2 - O 4.085602 1.361868 6.809337 UO2 2 - O 1.361868 4.085602 9.533072 UO2 2 - O 4.085602 1.361868 9.533072 UO2 2 - O 4.085602 4.085602 6.809337 UO2 2 - O 4.085602 4.085602 9.533072 UO2 2 - U 0.000000 5.447470 0.000000 UO2 3 - U 0.000000 8.171205 2.723735 UO2 3 - U 2.723735 5.447470 2.723735 UO2 3 - U 2.723735 8.171205 0.000000 UO2 3 - O 1.361868 6.809337 1.361868 UO2 3 - O 1.361868 6.809337 4.085602 UO2 3 - O 1.361868 9.533072 1.361868 UO2 3 - O 4.085602 6.809337 1.361868 UO2 3 - O 1.361868 9.533072 4.085602 UO2 3 - O 4.085602 6.809337 4.085602 UO2 3 - O 4.085602 9.533072 1.361868 UO2 3 - O 4.085602 9.533072 4.085602 UO2 3 - U 0.000000 5.447470 5.447470 UO2 4 - U 0.000000 8.171205 8.171205 UO2 4 - U 2.723735 5.447470 8.171205 UO2 4 - U 2.723735 8.171205 5.447470 UO2 4 - O 1.361868 6.809337 6.809337 UO2 4 - O 1.361868 6.809337 9.533072 UO2 4 - O 1.361868 9.533072 6.809337 UO2 4 - O 4.085602 6.809337 6.809337 UO2 4 - O 1.361868 9.533072 9.533072 UO2 4 - O 4.085602 6.809337 9.533072 UO2 4 - O 4.085602 9.533072 6.809337 UO2 4 - O 4.085602 9.533072 9.533072 UO2 4 - U 5.447470 0.000000 0.000000 UO2 5 - U 5.447470 2.723735 2.723735 UO2 5 - U 8.171205 0.000000 2.723735 UO2 5 - U 8.171205 2.723735 0.000000 UO2 5 - O 6.809337 1.361868 1.361868 UO2 5 - O 6.809337 1.361868 4.085602 UO2 5 - O 6.809337 4.085602 1.361868 UO2 5 - O 9.533072 1.361868 1.361868 UO2 5 - O 6.809337 4.085602 4.085602 UO2 5 - O 9.533072 1.361868 4.085602 UO2 5 - O 9.533072 4.085602 1.361868 UO2 5 - O 9.533072 4.085602 4.085602 UO2 5 - U 5.447470 0.000000 5.447470 UO2 6 - U 5.447470 2.723735 8.171205 UO2 6 - U 8.171205 0.000000 8.171205 UO2 6 - U 8.171205 2.723735 5.447470 UO2 6 - O 6.809337 1.361868 6.809337 UO2 6 - O 6.809337 1.361868 9.533072 UO2 6 - O 6.809337 4.085602 6.809337 UO2 6 - O 9.533072 1.361868 6.809337 UO2 6 - O 6.809337 4.085602 9.533072 UO2 6 - O 9.533072 1.361868 9.533072 UO2 6 - O 9.533072 4.085602 6.809337 UO2 6 - O 9.533072 4.085602 9.533072 UO2 6 - U 5.447470 5.447470 0.000000 UO2 7 - U 5.447470 8.171205 2.723735 UO2 7 - U 8.171205 5.447470 2.723735 UO2 7 - U 8.171205 8.171205 0.000000 UO2 7 - O 6.809337 6.809337 1.361868 UO2 7 - O 6.809337 6.809337 4.085602 UO2 7 - O 6.809337 9.533072 1.361868 UO2 7 - O 9.533072 6.809337 1.361868 UO2 7 - O 6.809337 9.533072 4.085602 UO2 7 - O 9.533072 6.809337 4.085602 UO2 7 - O 9.533072 9.533072 1.361868 UO2 7 - O 9.533072 9.533072 4.085602 UO2 7 - U 5.447470 5.447470 5.447470 UO2 8 - U 5.447470 8.171205 8.171205 UO2 8 - U 8.171205 5.447470 8.171205 UO2 8 - U 8.171205 8.171205 5.447470 UO2 8 - O 6.809337 6.809337 6.809337 UO2 8 - O 6.809337 6.809337 9.533072 UO2 8 - O 6.809337 9.533072 6.809337 UO2 8 - O 9.533072 6.809337 6.809337 UO2 8 - O 6.809337 9.533072 9.533072 UO2 8 - O 9.533072 6.809337 9.533072 UO2 8 - O 9.533072 9.533072 6.809337 UO2 8 - O 9.533072 9.533072 9.533072 UO2 8 - &END COORD + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE [K] 300.0 + TIMESTEP [fs] 0.5 + &THERMOSTAT + REGION MASSIVE + &NOSE + &END NOSE + &END THERMOSTAT + &END MD &PRINT - &TOPOLOGY_INFO - XYZ_INFO - &END + &CELL OFF + &EACH + MD 1 + &END EACH + &END CELL + &RESTART + ADD_LAST NUMERIC + BACKUP_COPIES 1 + SPLIT_RESTART_FILE + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY ON + &EACH + MD 5 + &END EACH + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS +&END MOTION + +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 1/0.129629 + C [eV*angstrom^6] 229.04 + R1 [angstrom] 1.17 + R2 [angstrom] 1.62 + R3 [angstrom] 2.84 + RCUT [angstrom] 5.2 + &END BUCK4RANGES + &WILLIAMS + A [eV] 844.41 + ATOMS O U + B [angstrom^-1] 1/0.425243 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +1.186267 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL + &SHELL U + CORE_CHARGE -2.84 + MASS_FRACTION 0.01 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE +6.84 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE replicated + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &PRINT + &GRID_INFORMATION OFF + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + MD 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + MD 1 + &END EACH + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + ABC 10.8949 10.8949 10.8949 + &END CELL + &COORD + U 0.000000 0.000000 0.000000 UO2 1 + U 0.000000 2.723735 2.723735 UO2 1 + U 2.723735 0.000000 2.723735 UO2 1 + U 2.723735 2.723735 0.000000 UO2 1 + O 1.361868 1.361868 1.361868 UO2 1 + O 1.361868 1.361868 4.085602 UO2 1 + O 1.361868 4.085602 1.361868 UO2 1 + O 4.085602 1.361868 1.361868 UO2 1 + O 1.361868 4.085602 4.085602 UO2 1 + O 4.085602 1.361868 4.085602 UO2 1 + O 4.085602 4.085602 1.361868 UO2 1 + O 4.085602 4.085602 4.085602 UO2 1 + U 0.000000 0.000000 5.447470 UO2 2 + U 0.000000 2.723735 8.171205 UO2 2 + U 2.723735 0.000000 8.171205 UO2 2 + U 2.723735 2.723735 5.447470 UO2 2 + O 1.361868 1.361868 6.809337 UO2 2 + O 1.361868 1.361868 9.533072 UO2 2 + O 1.361868 4.085602 6.809337 UO2 2 + O 4.085602 1.361868 6.809337 UO2 2 + O 1.361868 4.085602 9.533072 UO2 2 + O 4.085602 1.361868 9.533072 UO2 2 + O 4.085602 4.085602 6.809337 UO2 2 + O 4.085602 4.085602 9.533072 UO2 2 + U 0.000000 5.447470 0.000000 UO2 3 + U 0.000000 8.171205 2.723735 UO2 3 + U 2.723735 5.447470 2.723735 UO2 3 + U 2.723735 8.171205 0.000000 UO2 3 + O 1.361868 6.809337 1.361868 UO2 3 + O 1.361868 6.809337 4.085602 UO2 3 + O 1.361868 9.533072 1.361868 UO2 3 + O 4.085602 6.809337 1.361868 UO2 3 + O 1.361868 9.533072 4.085602 UO2 3 + O 4.085602 6.809337 4.085602 UO2 3 + O 4.085602 9.533072 1.361868 UO2 3 + O 4.085602 9.533072 4.085602 UO2 3 + U 0.000000 5.447470 5.447470 UO2 4 + U 0.000000 8.171205 8.171205 UO2 4 + U 2.723735 5.447470 8.171205 UO2 4 + U 2.723735 8.171205 5.447470 UO2 4 + O 1.361868 6.809337 6.809337 UO2 4 + O 1.361868 6.809337 9.533072 UO2 4 + O 1.361868 9.533072 6.809337 UO2 4 + O 4.085602 6.809337 6.809337 UO2 4 + O 1.361868 9.533072 9.533072 UO2 4 + O 4.085602 6.809337 9.533072 UO2 4 + O 4.085602 9.533072 6.809337 UO2 4 + O 4.085602 9.533072 9.533072 UO2 4 + U 5.447470 0.000000 0.000000 UO2 5 + U 5.447470 2.723735 2.723735 UO2 5 + U 8.171205 0.000000 2.723735 UO2 5 + U 8.171205 2.723735 0.000000 UO2 5 + O 6.809337 1.361868 1.361868 UO2 5 + O 6.809337 1.361868 4.085602 UO2 5 + O 6.809337 4.085602 1.361868 UO2 5 + O 9.533072 1.361868 1.361868 UO2 5 + O 6.809337 4.085602 4.085602 UO2 5 + O 9.533072 1.361868 4.085602 UO2 5 + O 9.533072 4.085602 1.361868 UO2 5 + O 9.533072 4.085602 4.085602 UO2 5 + U 5.447470 0.000000 5.447470 UO2 6 + U 5.447470 2.723735 8.171205 UO2 6 + U 8.171205 0.000000 8.171205 UO2 6 + U 8.171205 2.723735 5.447470 UO2 6 + O 6.809337 1.361868 6.809337 UO2 6 + O 6.809337 1.361868 9.533072 UO2 6 + O 6.809337 4.085602 6.809337 UO2 6 + O 9.533072 1.361868 6.809337 UO2 6 + O 6.809337 4.085602 9.533072 UO2 6 + O 9.533072 1.361868 9.533072 UO2 6 + O 9.533072 4.085602 6.809337 UO2 6 + O 9.533072 4.085602 9.533072 UO2 6 + U 5.447470 5.447470 0.000000 UO2 7 + U 5.447470 8.171205 2.723735 UO2 7 + U 8.171205 5.447470 2.723735 UO2 7 + U 8.171205 8.171205 0.000000 UO2 7 + O 6.809337 6.809337 1.361868 UO2 7 + O 6.809337 6.809337 4.085602 UO2 7 + O 6.809337 9.533072 1.361868 UO2 7 + O 9.533072 6.809337 1.361868 UO2 7 + O 6.809337 9.533072 4.085602 UO2 7 + O 9.533072 6.809337 4.085602 UO2 7 + O 9.533072 9.533072 1.361868 UO2 7 + O 9.533072 9.533072 4.085602 UO2 7 + U 5.447470 5.447470 5.447470 UO2 8 + U 5.447470 8.171205 8.171205 UO2 8 + U 8.171205 5.447470 8.171205 UO2 8 + U 8.171205 8.171205 5.447470 UO2 8 + O 6.809337 6.809337 6.809337 UO2 8 + O 6.809337 6.809337 9.533072 UO2 8 + O 6.809337 9.533072 6.809337 UO2 8 + O 9.533072 6.809337 6.809337 UO2 8 + O 6.809337 9.533072 9.533072 UO2 8 + O 9.533072 6.809337 9.533072 UO2 8 + O 9.533072 9.533072 6.809337 UO2 8 + O 9.533072 9.533072 9.533072 UO2 8 + &END COORD + &PRINT + &TOPOLOGY_INFO + XYZ_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-2.inp b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-2.inp index b655f28298..5694a9b8c9 100644 --- a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-2.inp +++ b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-2.inp @@ -1,250 +1,253 @@ #CPQA DEPENDS UO2-2x2x2-binary_restart-cs-1.inp &GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL medium PROJECT UO2-2x2x2-binary_restart-cs - FLUSH_SHOULD_FLUSH - PRINT_LEVEL medium - RUN_TYPE md + RUN_TYPE md &END GLOBAL + &EXT_RESTART - RESTART_FILE_NAME UO2-2x2x2-binary_restart-cs-1.restart - BINARY_RESTART_FILE_NAME UO2-2x2x2-binary_restart-cs-1.restart.bin + BINARY_RESTART_FILE_NAME UO2-2x2x2-binary_restart-cs-1.restart.bin + RESTART_FILE_NAME UO2-2x2x2-binary_restart-cs-1.restart &END EXT_RESTART + &MOTION - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP [fs] 0.5 - TEMPERATURE [K] 300.0 - &THERMOSTAT - REGION MASSIVE - &NOSE - &END NOSE - &END THERMOSTAT - &END MD - &PRINT - &CELL OFF - &EACH - MD 1 - &END EACH - &END CELL - &RESTART - ADD_LAST NUMERIC - BACKUP_COPIES 1 - SPLIT_RESTART_FILE - &EACH - MD 5 - &END EACH - &END RESTART - &RESTART_HISTORY ON - &EACH - MD 5 - &END EACH - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &SHELL O - CORE_CHARGE +1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 70.824 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &SHELL U - CORE_CHARGE -2.84 - SHELL_CHARGE +6.84 - MASS_FRACTION 0.01 - SPRING [eV*angstrom^-2] 171.556 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 20908.03 - B [angstrom^-1] 1/0.129629 - C [eV*angstrom^6] 229.04 - R1 [angstrom] 1.17 - R2 [angstrom] 1.62 - R3 [angstrom] 2.84 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 844.41 - B [angstrom^-1] 1/0.425243 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &PRINT - &GRID_INFORMATION OFF - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - MD 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - MD 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - ABC 10.8949 10.8949 10.8949 - &END CELL - &COORD - U 0.000000 0.000000 0.000000 UO2 1 - U 0.000000 2.723735 2.723735 UO2 1 - U 2.723735 0.000000 2.723735 UO2 1 - U 2.723735 2.723735 0.000000 UO2 1 - O 1.361868 1.361868 1.361868 UO2 1 - O 1.361868 1.361868 4.085602 UO2 1 - O 1.361868 4.085602 1.361868 UO2 1 - O 4.085602 1.361868 1.361868 UO2 1 - O 1.361868 4.085602 4.085602 UO2 1 - O 4.085602 1.361868 4.085602 UO2 1 - O 4.085602 4.085602 1.361868 UO2 1 - O 4.085602 4.085602 4.085602 UO2 1 - U 0.000000 0.000000 5.447470 UO2 2 - U 0.000000 2.723735 8.171205 UO2 2 - U 2.723735 0.000000 8.171205 UO2 2 - U 2.723735 2.723735 5.447470 UO2 2 - O 1.361868 1.361868 6.809337 UO2 2 - O 1.361868 1.361868 9.533072 UO2 2 - O 1.361868 4.085602 6.809337 UO2 2 - O 4.085602 1.361868 6.809337 UO2 2 - O 1.361868 4.085602 9.533072 UO2 2 - O 4.085602 1.361868 9.533072 UO2 2 - O 4.085602 4.085602 6.809337 UO2 2 - O 4.085602 4.085602 9.533072 UO2 2 - U 0.000000 5.447470 0.000000 UO2 3 - U 0.000000 8.171205 2.723735 UO2 3 - U 2.723735 5.447470 2.723735 UO2 3 - U 2.723735 8.171205 0.000000 UO2 3 - O 1.361868 6.809337 1.361868 UO2 3 - O 1.361868 6.809337 4.085602 UO2 3 - O 1.361868 9.533072 1.361868 UO2 3 - O 4.085602 6.809337 1.361868 UO2 3 - O 1.361868 9.533072 4.085602 UO2 3 - O 4.085602 6.809337 4.085602 UO2 3 - O 4.085602 9.533072 1.361868 UO2 3 - O 4.085602 9.533072 4.085602 UO2 3 - U 0.000000 5.447470 5.447470 UO2 4 - U 0.000000 8.171205 8.171205 UO2 4 - U 2.723735 5.447470 8.171205 UO2 4 - U 2.723735 8.171205 5.447470 UO2 4 - O 1.361868 6.809337 6.809337 UO2 4 - O 1.361868 6.809337 9.533072 UO2 4 - O 1.361868 9.533072 6.809337 UO2 4 - O 4.085602 6.809337 6.809337 UO2 4 - O 1.361868 9.533072 9.533072 UO2 4 - O 4.085602 6.809337 9.533072 UO2 4 - O 4.085602 9.533072 6.809337 UO2 4 - O 4.085602 9.533072 9.533072 UO2 4 - U 5.447470 0.000000 0.000000 UO2 5 - U 5.447470 2.723735 2.723735 UO2 5 - U 8.171205 0.000000 2.723735 UO2 5 - U 8.171205 2.723735 0.000000 UO2 5 - O 6.809337 1.361868 1.361868 UO2 5 - O 6.809337 1.361868 4.085602 UO2 5 - O 6.809337 4.085602 1.361868 UO2 5 - O 9.533072 1.361868 1.361868 UO2 5 - O 6.809337 4.085602 4.085602 UO2 5 - O 9.533072 1.361868 4.085602 UO2 5 - O 9.533072 4.085602 1.361868 UO2 5 - O 9.533072 4.085602 4.085602 UO2 5 - U 5.447470 0.000000 5.447470 UO2 6 - U 5.447470 2.723735 8.171205 UO2 6 - U 8.171205 0.000000 8.171205 UO2 6 - U 8.171205 2.723735 5.447470 UO2 6 - O 6.809337 1.361868 6.809337 UO2 6 - O 6.809337 1.361868 9.533072 UO2 6 - O 6.809337 4.085602 6.809337 UO2 6 - O 9.533072 1.361868 6.809337 UO2 6 - O 6.809337 4.085602 9.533072 UO2 6 - O 9.533072 1.361868 9.533072 UO2 6 - O 9.533072 4.085602 6.809337 UO2 6 - O 9.533072 4.085602 9.533072 UO2 6 - U 5.447470 5.447470 0.000000 UO2 7 - U 5.447470 8.171205 2.723735 UO2 7 - U 8.171205 5.447470 2.723735 UO2 7 - U 8.171205 8.171205 0.000000 UO2 7 - O 6.809337 6.809337 1.361868 UO2 7 - O 6.809337 6.809337 4.085602 UO2 7 - O 6.809337 9.533072 1.361868 UO2 7 - O 9.533072 6.809337 1.361868 UO2 7 - O 6.809337 9.533072 4.085602 UO2 7 - O 9.533072 6.809337 4.085602 UO2 7 - O 9.533072 9.533072 1.361868 UO2 7 - O 9.533072 9.533072 4.085602 UO2 7 - U 5.447470 5.447470 5.447470 UO2 8 - U 5.447470 8.171205 8.171205 UO2 8 - U 8.171205 5.447470 8.171205 UO2 8 - U 8.171205 8.171205 5.447470 UO2 8 - O 6.809337 6.809337 6.809337 UO2 8 - O 6.809337 6.809337 9.533072 UO2 8 - O 6.809337 9.533072 6.809337 UO2 8 - O 9.533072 6.809337 6.809337 UO2 8 - O 6.809337 9.533072 9.533072 UO2 8 - O 9.533072 6.809337 9.533072 UO2 8 - O 9.533072 9.533072 6.809337 UO2 8 - O 9.533072 9.533072 9.533072 UO2 8 - &END COORD + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE [K] 300.0 + TIMESTEP [fs] 0.5 + &THERMOSTAT + REGION MASSIVE + &NOSE + &END NOSE + &END THERMOSTAT + &END MD &PRINT - &TOPOLOGY_INFO - XYZ_INFO - &END + &CELL OFF + &EACH + MD 1 + &END EACH + &END CELL + &RESTART + ADD_LAST NUMERIC + BACKUP_COPIES 1 + SPLIT_RESTART_FILE + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY ON + &EACH + MD 5 + &END EACH + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS +&END MOTION + +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 1/0.129629 + C [eV*angstrom^6] 229.04 + R1 [angstrom] 1.17 + R2 [angstrom] 1.62 + R3 [angstrom] 2.84 + RCUT [angstrom] 5.2 + &END BUCK4RANGES + &WILLIAMS + A [eV] 844.41 + ATOMS O U + B [angstrom^-1] 1/0.425243 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +1.186267 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL + &SHELL U + CORE_CHARGE -2.84 + MASS_FRACTION 0.01 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE +6.84 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE replicated + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &PRINT + &GRID_INFORMATION OFF + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + MD 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + MD 1 + &END EACH + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + ABC 10.8949 10.8949 10.8949 + &END CELL + &COORD + U 0.000000 0.000000 0.000000 UO2 1 + U 0.000000 2.723735 2.723735 UO2 1 + U 2.723735 0.000000 2.723735 UO2 1 + U 2.723735 2.723735 0.000000 UO2 1 + O 1.361868 1.361868 1.361868 UO2 1 + O 1.361868 1.361868 4.085602 UO2 1 + O 1.361868 4.085602 1.361868 UO2 1 + O 4.085602 1.361868 1.361868 UO2 1 + O 1.361868 4.085602 4.085602 UO2 1 + O 4.085602 1.361868 4.085602 UO2 1 + O 4.085602 4.085602 1.361868 UO2 1 + O 4.085602 4.085602 4.085602 UO2 1 + U 0.000000 0.000000 5.447470 UO2 2 + U 0.000000 2.723735 8.171205 UO2 2 + U 2.723735 0.000000 8.171205 UO2 2 + U 2.723735 2.723735 5.447470 UO2 2 + O 1.361868 1.361868 6.809337 UO2 2 + O 1.361868 1.361868 9.533072 UO2 2 + O 1.361868 4.085602 6.809337 UO2 2 + O 4.085602 1.361868 6.809337 UO2 2 + O 1.361868 4.085602 9.533072 UO2 2 + O 4.085602 1.361868 9.533072 UO2 2 + O 4.085602 4.085602 6.809337 UO2 2 + O 4.085602 4.085602 9.533072 UO2 2 + U 0.000000 5.447470 0.000000 UO2 3 + U 0.000000 8.171205 2.723735 UO2 3 + U 2.723735 5.447470 2.723735 UO2 3 + U 2.723735 8.171205 0.000000 UO2 3 + O 1.361868 6.809337 1.361868 UO2 3 + O 1.361868 6.809337 4.085602 UO2 3 + O 1.361868 9.533072 1.361868 UO2 3 + O 4.085602 6.809337 1.361868 UO2 3 + O 1.361868 9.533072 4.085602 UO2 3 + O 4.085602 6.809337 4.085602 UO2 3 + O 4.085602 9.533072 1.361868 UO2 3 + O 4.085602 9.533072 4.085602 UO2 3 + U 0.000000 5.447470 5.447470 UO2 4 + U 0.000000 8.171205 8.171205 UO2 4 + U 2.723735 5.447470 8.171205 UO2 4 + U 2.723735 8.171205 5.447470 UO2 4 + O 1.361868 6.809337 6.809337 UO2 4 + O 1.361868 6.809337 9.533072 UO2 4 + O 1.361868 9.533072 6.809337 UO2 4 + O 4.085602 6.809337 6.809337 UO2 4 + O 1.361868 9.533072 9.533072 UO2 4 + O 4.085602 6.809337 9.533072 UO2 4 + O 4.085602 9.533072 6.809337 UO2 4 + O 4.085602 9.533072 9.533072 UO2 4 + U 5.447470 0.000000 0.000000 UO2 5 + U 5.447470 2.723735 2.723735 UO2 5 + U 8.171205 0.000000 2.723735 UO2 5 + U 8.171205 2.723735 0.000000 UO2 5 + O 6.809337 1.361868 1.361868 UO2 5 + O 6.809337 1.361868 4.085602 UO2 5 + O 6.809337 4.085602 1.361868 UO2 5 + O 9.533072 1.361868 1.361868 UO2 5 + O 6.809337 4.085602 4.085602 UO2 5 + O 9.533072 1.361868 4.085602 UO2 5 + O 9.533072 4.085602 1.361868 UO2 5 + O 9.533072 4.085602 4.085602 UO2 5 + U 5.447470 0.000000 5.447470 UO2 6 + U 5.447470 2.723735 8.171205 UO2 6 + U 8.171205 0.000000 8.171205 UO2 6 + U 8.171205 2.723735 5.447470 UO2 6 + O 6.809337 1.361868 6.809337 UO2 6 + O 6.809337 1.361868 9.533072 UO2 6 + O 6.809337 4.085602 6.809337 UO2 6 + O 9.533072 1.361868 6.809337 UO2 6 + O 6.809337 4.085602 9.533072 UO2 6 + O 9.533072 1.361868 9.533072 UO2 6 + O 9.533072 4.085602 6.809337 UO2 6 + O 9.533072 4.085602 9.533072 UO2 6 + U 5.447470 5.447470 0.000000 UO2 7 + U 5.447470 8.171205 2.723735 UO2 7 + U 8.171205 5.447470 2.723735 UO2 7 + U 8.171205 8.171205 0.000000 UO2 7 + O 6.809337 6.809337 1.361868 UO2 7 + O 6.809337 6.809337 4.085602 UO2 7 + O 6.809337 9.533072 1.361868 UO2 7 + O 9.533072 6.809337 1.361868 UO2 7 + O 6.809337 9.533072 4.085602 UO2 7 + O 9.533072 6.809337 4.085602 UO2 7 + O 9.533072 9.533072 1.361868 UO2 7 + O 9.533072 9.533072 4.085602 UO2 7 + U 5.447470 5.447470 5.447470 UO2 8 + U 5.447470 8.171205 8.171205 UO2 8 + U 8.171205 5.447470 8.171205 UO2 8 + U 8.171205 8.171205 5.447470 UO2 8 + O 6.809337 6.809337 6.809337 UO2 8 + O 6.809337 6.809337 9.533072 UO2 8 + O 6.809337 9.533072 6.809337 UO2 8 + O 9.533072 6.809337 6.809337 UO2 8 + O 6.809337 9.533072 9.533072 UO2 8 + O 9.533072 6.809337 9.533072 UO2 8 + O 9.533072 9.533072 6.809337 UO2 8 + O 9.533072 9.533072 9.533072 UO2 8 + &END COORD + &PRINT + &TOPOLOGY_INFO + XYZ_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-3.inp b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-3.inp index d85b24ae81..d35315b013 100644 --- a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-3.inp +++ b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-3.inp @@ -1,250 +1,253 @@ #CPQA DEPENDS UO2-2x2x2-binary_restart-cs-2.inp &GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL medium PROJECT UO2-2x2x2-binary_restart-cs - FLUSH_SHOULD_FLUSH - PRINT_LEVEL medium - RUN_TYPE md + RUN_TYPE md &END GLOBAL + &EXT_RESTART - RESTART_FILE_NAME UO2-2x2x2-binary_restart-cs-1.restart - BINARY_RESTART_FILE_NAME UO2-2x2x2-binary_restart-cs-1.restart.bin + BINARY_RESTART_FILE_NAME UO2-2x2x2-binary_restart-cs-1.restart.bin + RESTART_FILE_NAME UO2-2x2x2-binary_restart-cs-1.restart &END EXT_RESTART + &MOTION - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP [fs] 0.5 - TEMPERATURE [K] 300.0 - &THERMOSTAT - REGION MASSIVE - &NOSE - &END NOSE - &END THERMOSTAT - &END MD - &PRINT - &CELL OFF - &EACH - MD 1 - &END EACH - &END CELL - &RESTART - ADD_LAST NUMERIC - BACKUP_COPIES 1 - #SPLIT_RESTART_FILE - &EACH - MD 5 - &END EACH - &END RESTART - &RESTART_HISTORY ON - &EACH - MD 5 - &END EACH - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &SHELL O - CORE_CHARGE +1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 70.824 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &SHELL U - CORE_CHARGE -2.84 - SHELL_CHARGE +6.84 - MASS_FRACTION 0.01 - SPRING [eV*angstrom^-2] 171.556 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 20908.03 - B [angstrom^-1] 1/0.129629 - C [eV*angstrom^6] 229.04 - R1 [angstrom] 1.17 - R2 [angstrom] 1.62 - R3 [angstrom] 2.84 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 844.41 - B [angstrom^-1] 1/0.425243 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &PRINT - &GRID_INFORMATION OFF - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - MD 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - MD 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - ABC 10.8949 10.8949 10.8949 - &END CELL - &COORD - U 0.000000 0.000000 0.000000 UO2 1 - U 0.000000 2.723735 2.723735 UO2 1 - U 2.723735 0.000000 2.723735 UO2 1 - U 2.723735 2.723735 0.000000 UO2 1 - O 1.361868 1.361868 1.361868 UO2 1 - O 1.361868 1.361868 4.085602 UO2 1 - O 1.361868 4.085602 1.361868 UO2 1 - O 4.085602 1.361868 1.361868 UO2 1 - O 1.361868 4.085602 4.085602 UO2 1 - O 4.085602 1.361868 4.085602 UO2 1 - O 4.085602 4.085602 1.361868 UO2 1 - O 4.085602 4.085602 4.085602 UO2 1 - U 0.000000 0.000000 5.447470 UO2 2 - U 0.000000 2.723735 8.171205 UO2 2 - U 2.723735 0.000000 8.171205 UO2 2 - U 2.723735 2.723735 5.447470 UO2 2 - O 1.361868 1.361868 6.809337 UO2 2 - O 1.361868 1.361868 9.533072 UO2 2 - O 1.361868 4.085602 6.809337 UO2 2 - O 4.085602 1.361868 6.809337 UO2 2 - O 1.361868 4.085602 9.533072 UO2 2 - O 4.085602 1.361868 9.533072 UO2 2 - O 4.085602 4.085602 6.809337 UO2 2 - O 4.085602 4.085602 9.533072 UO2 2 - U 0.000000 5.447470 0.000000 UO2 3 - U 0.000000 8.171205 2.723735 UO2 3 - U 2.723735 5.447470 2.723735 UO2 3 - U 2.723735 8.171205 0.000000 UO2 3 - O 1.361868 6.809337 1.361868 UO2 3 - O 1.361868 6.809337 4.085602 UO2 3 - O 1.361868 9.533072 1.361868 UO2 3 - O 4.085602 6.809337 1.361868 UO2 3 - O 1.361868 9.533072 4.085602 UO2 3 - O 4.085602 6.809337 4.085602 UO2 3 - O 4.085602 9.533072 1.361868 UO2 3 - O 4.085602 9.533072 4.085602 UO2 3 - U 0.000000 5.447470 5.447470 UO2 4 - U 0.000000 8.171205 8.171205 UO2 4 - U 2.723735 5.447470 8.171205 UO2 4 - U 2.723735 8.171205 5.447470 UO2 4 - O 1.361868 6.809337 6.809337 UO2 4 - O 1.361868 6.809337 9.533072 UO2 4 - O 1.361868 9.533072 6.809337 UO2 4 - O 4.085602 6.809337 6.809337 UO2 4 - O 1.361868 9.533072 9.533072 UO2 4 - O 4.085602 6.809337 9.533072 UO2 4 - O 4.085602 9.533072 6.809337 UO2 4 - O 4.085602 9.533072 9.533072 UO2 4 - U 5.447470 0.000000 0.000000 UO2 5 - U 5.447470 2.723735 2.723735 UO2 5 - U 8.171205 0.000000 2.723735 UO2 5 - U 8.171205 2.723735 0.000000 UO2 5 - O 6.809337 1.361868 1.361868 UO2 5 - O 6.809337 1.361868 4.085602 UO2 5 - O 6.809337 4.085602 1.361868 UO2 5 - O 9.533072 1.361868 1.361868 UO2 5 - O 6.809337 4.085602 4.085602 UO2 5 - O 9.533072 1.361868 4.085602 UO2 5 - O 9.533072 4.085602 1.361868 UO2 5 - O 9.533072 4.085602 4.085602 UO2 5 - U 5.447470 0.000000 5.447470 UO2 6 - U 5.447470 2.723735 8.171205 UO2 6 - U 8.171205 0.000000 8.171205 UO2 6 - U 8.171205 2.723735 5.447470 UO2 6 - O 6.809337 1.361868 6.809337 UO2 6 - O 6.809337 1.361868 9.533072 UO2 6 - O 6.809337 4.085602 6.809337 UO2 6 - O 9.533072 1.361868 6.809337 UO2 6 - O 6.809337 4.085602 9.533072 UO2 6 - O 9.533072 1.361868 9.533072 UO2 6 - O 9.533072 4.085602 6.809337 UO2 6 - O 9.533072 4.085602 9.533072 UO2 6 - U 5.447470 5.447470 0.000000 UO2 7 - U 5.447470 8.171205 2.723735 UO2 7 - U 8.171205 5.447470 2.723735 UO2 7 - U 8.171205 8.171205 0.000000 UO2 7 - O 6.809337 6.809337 1.361868 UO2 7 - O 6.809337 6.809337 4.085602 UO2 7 - O 6.809337 9.533072 1.361868 UO2 7 - O 9.533072 6.809337 1.361868 UO2 7 - O 6.809337 9.533072 4.085602 UO2 7 - O 9.533072 6.809337 4.085602 UO2 7 - O 9.533072 9.533072 1.361868 UO2 7 - O 9.533072 9.533072 4.085602 UO2 7 - U 5.447470 5.447470 5.447470 UO2 8 - U 5.447470 8.171205 8.171205 UO2 8 - U 8.171205 5.447470 8.171205 UO2 8 - U 8.171205 8.171205 5.447470 UO2 8 - O 6.809337 6.809337 6.809337 UO2 8 - O 6.809337 6.809337 9.533072 UO2 8 - O 6.809337 9.533072 6.809337 UO2 8 - O 9.533072 6.809337 6.809337 UO2 8 - O 6.809337 9.533072 9.533072 UO2 8 - O 9.533072 6.809337 9.533072 UO2 8 - O 9.533072 9.533072 6.809337 UO2 8 - O 9.533072 9.533072 9.533072 UO2 8 - &END COORD + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE [K] 300.0 + TIMESTEP [fs] 0.5 + &THERMOSTAT + REGION MASSIVE + &NOSE + &END NOSE + &END THERMOSTAT + &END MD &PRINT - &TOPOLOGY_INFO - XYZ_INFO - &END + &CELL OFF + &EACH + MD 1 + &END EACH + &END CELL + &RESTART + ADD_LAST NUMERIC + BACKUP_COPIES 1 + #SPLIT_RESTART_FILE + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY ON + &EACH + MD 5 + &END EACH + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS +&END MOTION + +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 1/0.129629 + C [eV*angstrom^6] 229.04 + R1 [angstrom] 1.17 + R2 [angstrom] 1.62 + R3 [angstrom] 2.84 + RCUT [angstrom] 5.2 + &END BUCK4RANGES + &WILLIAMS + A [eV] 844.41 + ATOMS O U + B [angstrom^-1] 1/0.425243 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +1.186267 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL + &SHELL U + CORE_CHARGE -2.84 + MASS_FRACTION 0.01 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE +6.84 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE replicated + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &PRINT + &GRID_INFORMATION OFF + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + MD 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + MD 1 + &END EACH + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + ABC 10.8949 10.8949 10.8949 + &END CELL + &COORD + U 0.000000 0.000000 0.000000 UO2 1 + U 0.000000 2.723735 2.723735 UO2 1 + U 2.723735 0.000000 2.723735 UO2 1 + U 2.723735 2.723735 0.000000 UO2 1 + O 1.361868 1.361868 1.361868 UO2 1 + O 1.361868 1.361868 4.085602 UO2 1 + O 1.361868 4.085602 1.361868 UO2 1 + O 4.085602 1.361868 1.361868 UO2 1 + O 1.361868 4.085602 4.085602 UO2 1 + O 4.085602 1.361868 4.085602 UO2 1 + O 4.085602 4.085602 1.361868 UO2 1 + O 4.085602 4.085602 4.085602 UO2 1 + U 0.000000 0.000000 5.447470 UO2 2 + U 0.000000 2.723735 8.171205 UO2 2 + U 2.723735 0.000000 8.171205 UO2 2 + U 2.723735 2.723735 5.447470 UO2 2 + O 1.361868 1.361868 6.809337 UO2 2 + O 1.361868 1.361868 9.533072 UO2 2 + O 1.361868 4.085602 6.809337 UO2 2 + O 4.085602 1.361868 6.809337 UO2 2 + O 1.361868 4.085602 9.533072 UO2 2 + O 4.085602 1.361868 9.533072 UO2 2 + O 4.085602 4.085602 6.809337 UO2 2 + O 4.085602 4.085602 9.533072 UO2 2 + U 0.000000 5.447470 0.000000 UO2 3 + U 0.000000 8.171205 2.723735 UO2 3 + U 2.723735 5.447470 2.723735 UO2 3 + U 2.723735 8.171205 0.000000 UO2 3 + O 1.361868 6.809337 1.361868 UO2 3 + O 1.361868 6.809337 4.085602 UO2 3 + O 1.361868 9.533072 1.361868 UO2 3 + O 4.085602 6.809337 1.361868 UO2 3 + O 1.361868 9.533072 4.085602 UO2 3 + O 4.085602 6.809337 4.085602 UO2 3 + O 4.085602 9.533072 1.361868 UO2 3 + O 4.085602 9.533072 4.085602 UO2 3 + U 0.000000 5.447470 5.447470 UO2 4 + U 0.000000 8.171205 8.171205 UO2 4 + U 2.723735 5.447470 8.171205 UO2 4 + U 2.723735 8.171205 5.447470 UO2 4 + O 1.361868 6.809337 6.809337 UO2 4 + O 1.361868 6.809337 9.533072 UO2 4 + O 1.361868 9.533072 6.809337 UO2 4 + O 4.085602 6.809337 6.809337 UO2 4 + O 1.361868 9.533072 9.533072 UO2 4 + O 4.085602 6.809337 9.533072 UO2 4 + O 4.085602 9.533072 6.809337 UO2 4 + O 4.085602 9.533072 9.533072 UO2 4 + U 5.447470 0.000000 0.000000 UO2 5 + U 5.447470 2.723735 2.723735 UO2 5 + U 8.171205 0.000000 2.723735 UO2 5 + U 8.171205 2.723735 0.000000 UO2 5 + O 6.809337 1.361868 1.361868 UO2 5 + O 6.809337 1.361868 4.085602 UO2 5 + O 6.809337 4.085602 1.361868 UO2 5 + O 9.533072 1.361868 1.361868 UO2 5 + O 6.809337 4.085602 4.085602 UO2 5 + O 9.533072 1.361868 4.085602 UO2 5 + O 9.533072 4.085602 1.361868 UO2 5 + O 9.533072 4.085602 4.085602 UO2 5 + U 5.447470 0.000000 5.447470 UO2 6 + U 5.447470 2.723735 8.171205 UO2 6 + U 8.171205 0.000000 8.171205 UO2 6 + U 8.171205 2.723735 5.447470 UO2 6 + O 6.809337 1.361868 6.809337 UO2 6 + O 6.809337 1.361868 9.533072 UO2 6 + O 6.809337 4.085602 6.809337 UO2 6 + O 9.533072 1.361868 6.809337 UO2 6 + O 6.809337 4.085602 9.533072 UO2 6 + O 9.533072 1.361868 9.533072 UO2 6 + O 9.533072 4.085602 6.809337 UO2 6 + O 9.533072 4.085602 9.533072 UO2 6 + U 5.447470 5.447470 0.000000 UO2 7 + U 5.447470 8.171205 2.723735 UO2 7 + U 8.171205 5.447470 2.723735 UO2 7 + U 8.171205 8.171205 0.000000 UO2 7 + O 6.809337 6.809337 1.361868 UO2 7 + O 6.809337 6.809337 4.085602 UO2 7 + O 6.809337 9.533072 1.361868 UO2 7 + O 9.533072 6.809337 1.361868 UO2 7 + O 6.809337 9.533072 4.085602 UO2 7 + O 9.533072 6.809337 4.085602 UO2 7 + O 9.533072 9.533072 1.361868 UO2 7 + O 9.533072 9.533072 4.085602 UO2 7 + U 5.447470 5.447470 5.447470 UO2 8 + U 5.447470 8.171205 8.171205 UO2 8 + U 8.171205 5.447470 8.171205 UO2 8 + U 8.171205 8.171205 5.447470 UO2 8 + O 6.809337 6.809337 6.809337 UO2 8 + O 6.809337 6.809337 9.533072 UO2 8 + O 6.809337 9.533072 6.809337 UO2 8 + O 9.533072 6.809337 6.809337 UO2 8 + O 6.809337 9.533072 9.533072 UO2 8 + O 9.533072 6.809337 9.533072 UO2 8 + O 9.533072 9.533072 6.809337 UO2 8 + O 9.533072 9.533072 9.533072 UO2 8 + &END COORD + &PRINT + &TOPOLOGY_INFO + XYZ_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-4.inp b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-4.inp index 8247b952ce..2efa8bb444 100644 --- a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-4.inp +++ b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-4.inp @@ -1,250 +1,253 @@ #CPQA DEPENDS UO2-2x2x2-binary_restart-cs-3.inp &GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL medium PROJECT UO2-2x2x2-binary_restart-cs - FLUSH_SHOULD_FLUSH - PRINT_LEVEL medium - RUN_TYPE md + RUN_TYPE md &END GLOBAL + &EXT_RESTART - RESTART_FILE_NAME UO2-2x2x2-binary_restart-cs-1.restart -#BINARY_RESTART_FILE_NAME UO2-2x2x2-binary_restart-cs-1.restart.bin + RESTART_FILE_NAME UO2-2x2x2-binary_restart-cs-1.restart + #BINARY_RESTART_FILE_NAME UO2-2x2x2-binary_restart-cs-1.restart.bin &END EXT_RESTART + &MOTION - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP [fs] 0.5 - TEMPERATURE [K] 300.0 - &THERMOSTAT - REGION MASSIVE - &NOSE - &END NOSE - &END THERMOSTAT - &END MD - &PRINT - &CELL OFF - &EACH - MD 1 - &END EACH - &END CELL - &RESTART - ADD_LAST NUMERIC - BACKUP_COPIES 1 - #SPLIT_RESTART_FILE - &EACH - MD 5 - &END EACH - &END RESTART - &RESTART_HISTORY ON - &EACH - MD 5 - &END EACH - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &SHELL O - CORE_CHARGE +1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 70.824 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &SHELL U - CORE_CHARGE -2.84 - SHELL_CHARGE +6.84 - MASS_FRACTION 0.01 - SPRING [eV*angstrom^-2] 171.556 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 20908.03 - B [angstrom^-1] 1/0.129629 - C [eV*angstrom^6] 229.04 - R1 [angstrom] 1.17 - R2 [angstrom] 1.62 - R3 [angstrom] 2.84 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 844.41 - B [angstrom^-1] 1/0.425243 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &PRINT - &GRID_INFORMATION OFF - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - MD 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - MD 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - ABC 10.8949 10.8949 10.8949 - &END CELL - &COORD - U 0.000000 0.000000 0.000000 UO2 1 - U 0.000000 2.723735 2.723735 UO2 1 - U 2.723735 0.000000 2.723735 UO2 1 - U 2.723735 2.723735 0.000000 UO2 1 - O 1.361868 1.361868 1.361868 UO2 1 - O 1.361868 1.361868 4.085602 UO2 1 - O 1.361868 4.085602 1.361868 UO2 1 - O 4.085602 1.361868 1.361868 UO2 1 - O 1.361868 4.085602 4.085602 UO2 1 - O 4.085602 1.361868 4.085602 UO2 1 - O 4.085602 4.085602 1.361868 UO2 1 - O 4.085602 4.085602 4.085602 UO2 1 - U 0.000000 0.000000 5.447470 UO2 2 - U 0.000000 2.723735 8.171205 UO2 2 - U 2.723735 0.000000 8.171205 UO2 2 - U 2.723735 2.723735 5.447470 UO2 2 - O 1.361868 1.361868 6.809337 UO2 2 - O 1.361868 1.361868 9.533072 UO2 2 - O 1.361868 4.085602 6.809337 UO2 2 - O 4.085602 1.361868 6.809337 UO2 2 - O 1.361868 4.085602 9.533072 UO2 2 - O 4.085602 1.361868 9.533072 UO2 2 - O 4.085602 4.085602 6.809337 UO2 2 - O 4.085602 4.085602 9.533072 UO2 2 - U 0.000000 5.447470 0.000000 UO2 3 - U 0.000000 8.171205 2.723735 UO2 3 - U 2.723735 5.447470 2.723735 UO2 3 - U 2.723735 8.171205 0.000000 UO2 3 - O 1.361868 6.809337 1.361868 UO2 3 - O 1.361868 6.809337 4.085602 UO2 3 - O 1.361868 9.533072 1.361868 UO2 3 - O 4.085602 6.809337 1.361868 UO2 3 - O 1.361868 9.533072 4.085602 UO2 3 - O 4.085602 6.809337 4.085602 UO2 3 - O 4.085602 9.533072 1.361868 UO2 3 - O 4.085602 9.533072 4.085602 UO2 3 - U 0.000000 5.447470 5.447470 UO2 4 - U 0.000000 8.171205 8.171205 UO2 4 - U 2.723735 5.447470 8.171205 UO2 4 - U 2.723735 8.171205 5.447470 UO2 4 - O 1.361868 6.809337 6.809337 UO2 4 - O 1.361868 6.809337 9.533072 UO2 4 - O 1.361868 9.533072 6.809337 UO2 4 - O 4.085602 6.809337 6.809337 UO2 4 - O 1.361868 9.533072 9.533072 UO2 4 - O 4.085602 6.809337 9.533072 UO2 4 - O 4.085602 9.533072 6.809337 UO2 4 - O 4.085602 9.533072 9.533072 UO2 4 - U 5.447470 0.000000 0.000000 UO2 5 - U 5.447470 2.723735 2.723735 UO2 5 - U 8.171205 0.000000 2.723735 UO2 5 - U 8.171205 2.723735 0.000000 UO2 5 - O 6.809337 1.361868 1.361868 UO2 5 - O 6.809337 1.361868 4.085602 UO2 5 - O 6.809337 4.085602 1.361868 UO2 5 - O 9.533072 1.361868 1.361868 UO2 5 - O 6.809337 4.085602 4.085602 UO2 5 - O 9.533072 1.361868 4.085602 UO2 5 - O 9.533072 4.085602 1.361868 UO2 5 - O 9.533072 4.085602 4.085602 UO2 5 - U 5.447470 0.000000 5.447470 UO2 6 - U 5.447470 2.723735 8.171205 UO2 6 - U 8.171205 0.000000 8.171205 UO2 6 - U 8.171205 2.723735 5.447470 UO2 6 - O 6.809337 1.361868 6.809337 UO2 6 - O 6.809337 1.361868 9.533072 UO2 6 - O 6.809337 4.085602 6.809337 UO2 6 - O 9.533072 1.361868 6.809337 UO2 6 - O 6.809337 4.085602 9.533072 UO2 6 - O 9.533072 1.361868 9.533072 UO2 6 - O 9.533072 4.085602 6.809337 UO2 6 - O 9.533072 4.085602 9.533072 UO2 6 - U 5.447470 5.447470 0.000000 UO2 7 - U 5.447470 8.171205 2.723735 UO2 7 - U 8.171205 5.447470 2.723735 UO2 7 - U 8.171205 8.171205 0.000000 UO2 7 - O 6.809337 6.809337 1.361868 UO2 7 - O 6.809337 6.809337 4.085602 UO2 7 - O 6.809337 9.533072 1.361868 UO2 7 - O 9.533072 6.809337 1.361868 UO2 7 - O 6.809337 9.533072 4.085602 UO2 7 - O 9.533072 6.809337 4.085602 UO2 7 - O 9.533072 9.533072 1.361868 UO2 7 - O 9.533072 9.533072 4.085602 UO2 7 - U 5.447470 5.447470 5.447470 UO2 8 - U 5.447470 8.171205 8.171205 UO2 8 - U 8.171205 5.447470 8.171205 UO2 8 - U 8.171205 8.171205 5.447470 UO2 8 - O 6.809337 6.809337 6.809337 UO2 8 - O 6.809337 6.809337 9.533072 UO2 8 - O 6.809337 9.533072 6.809337 UO2 8 - O 9.533072 6.809337 6.809337 UO2 8 - O 6.809337 9.533072 9.533072 UO2 8 - O 9.533072 6.809337 9.533072 UO2 8 - O 9.533072 9.533072 6.809337 UO2 8 - O 9.533072 9.533072 9.533072 UO2 8 - &END COORD + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE [K] 300.0 + TIMESTEP [fs] 0.5 + &THERMOSTAT + REGION MASSIVE + &NOSE + &END NOSE + &END THERMOSTAT + &END MD &PRINT - &TOPOLOGY_INFO - XYZ_INFO - &END + &CELL OFF + &EACH + MD 1 + &END EACH + &END CELL + &RESTART + ADD_LAST NUMERIC + BACKUP_COPIES 1 + #SPLIT_RESTART_FILE + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY ON + &EACH + MD 5 + &END EACH + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS +&END MOTION + +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 1/0.129629 + C [eV*angstrom^6] 229.04 + R1 [angstrom] 1.17 + R2 [angstrom] 1.62 + R3 [angstrom] 2.84 + RCUT [angstrom] 5.2 + &END BUCK4RANGES + &WILLIAMS + A [eV] 844.41 + ATOMS O U + B [angstrom^-1] 1/0.425243 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +1.186267 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL + &SHELL U + CORE_CHARGE -2.84 + MASS_FRACTION 0.01 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE +6.84 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE replicated + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &PRINT + &GRID_INFORMATION OFF + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + MD 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + MD 1 + &END EACH + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + ABC 10.8949 10.8949 10.8949 + &END CELL + &COORD + U 0.000000 0.000000 0.000000 UO2 1 + U 0.000000 2.723735 2.723735 UO2 1 + U 2.723735 0.000000 2.723735 UO2 1 + U 2.723735 2.723735 0.000000 UO2 1 + O 1.361868 1.361868 1.361868 UO2 1 + O 1.361868 1.361868 4.085602 UO2 1 + O 1.361868 4.085602 1.361868 UO2 1 + O 4.085602 1.361868 1.361868 UO2 1 + O 1.361868 4.085602 4.085602 UO2 1 + O 4.085602 1.361868 4.085602 UO2 1 + O 4.085602 4.085602 1.361868 UO2 1 + O 4.085602 4.085602 4.085602 UO2 1 + U 0.000000 0.000000 5.447470 UO2 2 + U 0.000000 2.723735 8.171205 UO2 2 + U 2.723735 0.000000 8.171205 UO2 2 + U 2.723735 2.723735 5.447470 UO2 2 + O 1.361868 1.361868 6.809337 UO2 2 + O 1.361868 1.361868 9.533072 UO2 2 + O 1.361868 4.085602 6.809337 UO2 2 + O 4.085602 1.361868 6.809337 UO2 2 + O 1.361868 4.085602 9.533072 UO2 2 + O 4.085602 1.361868 9.533072 UO2 2 + O 4.085602 4.085602 6.809337 UO2 2 + O 4.085602 4.085602 9.533072 UO2 2 + U 0.000000 5.447470 0.000000 UO2 3 + U 0.000000 8.171205 2.723735 UO2 3 + U 2.723735 5.447470 2.723735 UO2 3 + U 2.723735 8.171205 0.000000 UO2 3 + O 1.361868 6.809337 1.361868 UO2 3 + O 1.361868 6.809337 4.085602 UO2 3 + O 1.361868 9.533072 1.361868 UO2 3 + O 4.085602 6.809337 1.361868 UO2 3 + O 1.361868 9.533072 4.085602 UO2 3 + O 4.085602 6.809337 4.085602 UO2 3 + O 4.085602 9.533072 1.361868 UO2 3 + O 4.085602 9.533072 4.085602 UO2 3 + U 0.000000 5.447470 5.447470 UO2 4 + U 0.000000 8.171205 8.171205 UO2 4 + U 2.723735 5.447470 8.171205 UO2 4 + U 2.723735 8.171205 5.447470 UO2 4 + O 1.361868 6.809337 6.809337 UO2 4 + O 1.361868 6.809337 9.533072 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UO2 6 + O 9.533072 1.361868 9.533072 UO2 6 + O 9.533072 4.085602 6.809337 UO2 6 + O 9.533072 4.085602 9.533072 UO2 6 + U 5.447470 5.447470 0.000000 UO2 7 + U 5.447470 8.171205 2.723735 UO2 7 + U 8.171205 5.447470 2.723735 UO2 7 + U 8.171205 8.171205 0.000000 UO2 7 + O 6.809337 6.809337 1.361868 UO2 7 + O 6.809337 6.809337 4.085602 UO2 7 + O 6.809337 9.533072 1.361868 UO2 7 + O 9.533072 6.809337 1.361868 UO2 7 + O 6.809337 9.533072 4.085602 UO2 7 + O 9.533072 6.809337 4.085602 UO2 7 + O 9.533072 9.533072 1.361868 UO2 7 + O 9.533072 9.533072 4.085602 UO2 7 + U 5.447470 5.447470 5.447470 UO2 8 + U 5.447470 8.171205 8.171205 UO2 8 + U 8.171205 5.447470 8.171205 UO2 8 + U 8.171205 8.171205 5.447470 UO2 8 + O 6.809337 6.809337 6.809337 UO2 8 + O 6.809337 6.809337 9.533072 UO2 8 + O 6.809337 9.533072 6.809337 UO2 8 + O 9.533072 6.809337 6.809337 UO2 8 + O 6.809337 9.533072 9.533072 UO2 8 + O 9.533072 6.809337 9.533072 UO2 8 + O 9.533072 9.533072 6.809337 UO2 8 + O 9.533072 9.533072 9.533072 UO2 8 + &END COORD + &PRINT + &TOPOLOGY_INFO + XYZ_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-5.inp b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-5.inp index b0c84019fa..17b51a306f 100644 --- a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-5.inp +++ b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-5.inp @@ -1,271 +1,274 @@ #CPQA DEPENDS UO2-2x2x2-binary_restart-cs-4.inp &GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL medium PROJECT UO2-2x2x2-binary_restart-cs - FLUSH_SHOULD_FLUSH - PRINT_LEVEL medium - RUN_TYPE md + RUN_TYPE md &END GLOBAL + &EXT_RESTART - RESTART_FILE_NAME UO2-2x2x2-binary_restart-cs-1.restart -#BINARY_RESTART_FILE_NAME UO2-2x2x2-binary_restart-cs-1.restart.bin + RESTART_FILE_NAME UO2-2x2x2-binary_restart-cs-1.restart + #BINARY_RESTART_FILE_NAME UO2-2x2x2-binary_restart-cs-1.restart.bin &END EXT_RESTART + &MOTION - &MD - ENSEMBLE NPT_F - STEPS 10 - TIMESTEP [fs] 0.5 - TEMPERATURE [K] 300.0 - &BAROSTAT - PRESSURE [bar] 1.0 - TIMECON [fs] 100.0 - &PRINT - &ENERGY - &EACH - MD 100 - &END EACH - &END ENERGY - &END PRINT - &END BAROSTAT - &SHELL - TEMPERATURE [K] 5.0 - &THERMOSTAT - REGION MASSIVE - TYPE Nose - &NOSE - &END NOSE - &END THERMOSTAT - &END SHELL - &THERMOSTAT - REGION MASSIVE - TYPE Nose - &NOSE - &END NOSE - &END THERMOSTAT - &END MD - &PRINT - &CELL OFF - &EACH - MD 1 - &END EACH - &END CELL - &RESTART - ADD_LAST NUMERIC - BACKUP_COPIES 1 - #SPLIT_RESTART_FILE - &EACH - MD 5 - &END EACH - &END RESTART - &RESTART_HISTORY ON - &EACH - MD 5 - &END EACH - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &SHELL O - CORE_CHARGE +1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 70.824 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &SHELL U - CORE_CHARGE -2.84 - SHELL_CHARGE +6.84 - MASS_FRACTION 0.01 - SPRING [eV*angstrom^-2] 171.556 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 20908.03 - B [angstrom^-1] 1/0.129629 - C [eV*angstrom^6] 229.04 - R1 [angstrom] 1.17 - R2 [angstrom] 1.62 - R3 [angstrom] 2.84 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 844.41 - B [angstrom^-1] 1/0.425243 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &PRINT - &GRID_INFORMATION OFF - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - MD 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - MD 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - ABC 10.8949 10.8949 10.8949 - &END CELL - &COORD - U 0.000000 0.000000 0.000000 UO2 1 - U 0.000000 2.723735 2.723735 UO2 1 - U 2.723735 0.000000 2.723735 UO2 1 - U 2.723735 2.723735 0.000000 UO2 1 - O 1.361868 1.361868 1.361868 UO2 1 - O 1.361868 1.361868 4.085602 UO2 1 - O 1.361868 4.085602 1.361868 UO2 1 - O 4.085602 1.361868 1.361868 UO2 1 - O 1.361868 4.085602 4.085602 UO2 1 - O 4.085602 1.361868 4.085602 UO2 1 - O 4.085602 4.085602 1.361868 UO2 1 - O 4.085602 4.085602 4.085602 UO2 1 - U 0.000000 0.000000 5.447470 UO2 2 - U 0.000000 2.723735 8.171205 UO2 2 - U 2.723735 0.000000 8.171205 UO2 2 - U 2.723735 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&MD + ENSEMBLE NPT_F + STEPS 10 + TEMPERATURE [K] 300.0 + TIMESTEP [fs] 0.5 + &BAROSTAT + PRESSURE [bar] 1.0 + TIMECON [fs] 100.0 + &PRINT + &ENERGY + &EACH + MD 100 + &END EACH + &END ENERGY + &END PRINT + &END BAROSTAT + &SHELL + TEMPERATURE [K] 5.0 + &THERMOSTAT + REGION MASSIVE + TYPE Nose + &NOSE + &END NOSE + &END THERMOSTAT + &END SHELL + &THERMOSTAT + REGION MASSIVE + TYPE Nose + &NOSE + &END NOSE + &END THERMOSTAT + &END MD &PRINT - &TOPOLOGY_INFO - XYZ_INFO - &END + &CELL OFF + &EACH + MD 1 + &END EACH + &END CELL + &RESTART + ADD_LAST NUMERIC + BACKUP_COPIES 1 + #SPLIT_RESTART_FILE + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY ON + &EACH + MD 5 + &END EACH + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS +&END MOTION + +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 1/0.129629 + C [eV*angstrom^6] 229.04 + R1 [angstrom] 1.17 + R2 [angstrom] 1.62 + R3 [angstrom] 2.84 + RCUT [angstrom] 5.2 + &END BUCK4RANGES + &WILLIAMS + A [eV] 844.41 + ATOMS O U + B [angstrom^-1] 1/0.425243 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +1.186267 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL + &SHELL U + CORE_CHARGE -2.84 + MASS_FRACTION 0.01 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE +6.84 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE replicated + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &PRINT + &GRID_INFORMATION OFF + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + MD 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + MD 1 + &END EACH + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + ABC 10.8949 10.8949 10.8949 + &END CELL + &COORD + U 0.000000 0.000000 0.000000 UO2 1 + U 0.000000 2.723735 2.723735 UO2 1 + U 2.723735 0.000000 2.723735 UO2 1 + U 2.723735 2.723735 0.000000 UO2 1 + O 1.361868 1.361868 1.361868 UO2 1 + O 1.361868 1.361868 4.085602 UO2 1 + O 1.361868 4.085602 1.361868 UO2 1 + O 4.085602 1.361868 1.361868 UO2 1 + O 1.361868 4.085602 4.085602 UO2 1 + O 4.085602 1.361868 4.085602 UO2 1 + O 4.085602 4.085602 1.361868 UO2 1 + O 4.085602 4.085602 4.085602 UO2 1 + U 0.000000 0.000000 5.447470 UO2 2 + U 0.000000 2.723735 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6.809337 UO2 4 + O 1.361868 6.809337 9.533072 UO2 4 + O 1.361868 9.533072 6.809337 UO2 4 + O 4.085602 6.809337 6.809337 UO2 4 + O 1.361868 9.533072 9.533072 UO2 4 + O 4.085602 6.809337 9.533072 UO2 4 + O 4.085602 9.533072 6.809337 UO2 4 + O 4.085602 9.533072 9.533072 UO2 4 + U 5.447470 0.000000 0.000000 UO2 5 + U 5.447470 2.723735 2.723735 UO2 5 + U 8.171205 0.000000 2.723735 UO2 5 + U 8.171205 2.723735 0.000000 UO2 5 + O 6.809337 1.361868 1.361868 UO2 5 + O 6.809337 1.361868 4.085602 UO2 5 + O 6.809337 4.085602 1.361868 UO2 5 + O 9.533072 1.361868 1.361868 UO2 5 + O 6.809337 4.085602 4.085602 UO2 5 + O 9.533072 1.361868 4.085602 UO2 5 + O 9.533072 4.085602 1.361868 UO2 5 + O 9.533072 4.085602 4.085602 UO2 5 + U 5.447470 0.000000 5.447470 UO2 6 + U 5.447470 2.723735 8.171205 UO2 6 + U 8.171205 0.000000 8.171205 UO2 6 + U 8.171205 2.723735 5.447470 UO2 6 + O 6.809337 1.361868 6.809337 UO2 6 + O 6.809337 1.361868 9.533072 UO2 6 + O 6.809337 4.085602 6.809337 UO2 6 + O 9.533072 1.361868 6.809337 UO2 6 + O 6.809337 4.085602 9.533072 UO2 6 + O 9.533072 1.361868 9.533072 UO2 6 + O 9.533072 4.085602 6.809337 UO2 6 + O 9.533072 4.085602 9.533072 UO2 6 + U 5.447470 5.447470 0.000000 UO2 7 + U 5.447470 8.171205 2.723735 UO2 7 + U 8.171205 5.447470 2.723735 UO2 7 + U 8.171205 8.171205 0.000000 UO2 7 + O 6.809337 6.809337 1.361868 UO2 7 + O 6.809337 6.809337 4.085602 UO2 7 + O 6.809337 9.533072 1.361868 UO2 7 + O 9.533072 6.809337 1.361868 UO2 7 + O 6.809337 9.533072 4.085602 UO2 7 + O 9.533072 6.809337 4.085602 UO2 7 + O 9.533072 9.533072 1.361868 UO2 7 + O 9.533072 9.533072 4.085602 UO2 7 + U 5.447470 5.447470 5.447470 UO2 8 + U 5.447470 8.171205 8.171205 UO2 8 + U 8.171205 5.447470 8.171205 UO2 8 + U 8.171205 8.171205 5.447470 UO2 8 + O 6.809337 6.809337 6.809337 UO2 8 + O 6.809337 6.809337 9.533072 UO2 8 + O 6.809337 9.533072 6.809337 UO2 8 + O 9.533072 6.809337 6.809337 UO2 8 + O 6.809337 9.533072 9.533072 UO2 8 + O 9.533072 6.809337 9.533072 UO2 8 + O 9.533072 9.533072 6.809337 UO2 8 + O 9.533072 9.533072 9.533072 UO2 8 + &END COORD + &PRINT + &TOPOLOGY_INFO + XYZ_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-6.inp b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-6.inp index d06f0c3d69..013f4211d7 100644 --- a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-6.inp +++ b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-6.inp @@ -1,271 +1,274 @@ #CPQA DEPENDS UO2-2x2x2-binary_restart-cs-5.inp &GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL medium PROJECT UO2-2x2x2-binary_restart-cs - FLUSH_SHOULD_FLUSH - PRINT_LEVEL medium - RUN_TYPE md + RUN_TYPE md &END GLOBAL + &EXT_RESTART - RESTART_FILE_NAME UO2-2x2x2-binary_restart-cs-1.restart -#BINARY_RESTART_FILE_NAME UO2-2x2x2-binary_restart-cs-1.restart.bin + RESTART_FILE_NAME UO2-2x2x2-binary_restart-cs-1.restart + #BINARY_RESTART_FILE_NAME UO2-2x2x2-binary_restart-cs-1.restart.bin &END EXT_RESTART + &MOTION - &MD - ENSEMBLE NPT_F - STEPS 10 - TIMESTEP [fs] 0.5 - TEMPERATURE [K] 300.0 - &BAROSTAT - PRESSURE [bar] 1.0 - TIMECON [fs] 100.0 - &PRINT - &ENERGY - &EACH - MD 100 - &END EACH - &END ENERGY - &END PRINT - &END BAROSTAT - &SHELL - TEMPERATURE [K] 5.0 - &THERMOSTAT - REGION MASSIVE - TYPE Nose - &NOSE - &END NOSE - &END THERMOSTAT - &END SHELL - &THERMOSTAT - REGION MASSIVE - TYPE Nose - &NOSE - &END NOSE - &END THERMOSTAT - &END MD - &PRINT - &CELL OFF - &EACH - MD 1 - &END EACH - &END CELL - &RESTART - ADD_LAST NUMERIC - BACKUP_COPIES 1 - SPLIT_RESTART_FILE - &EACH - MD 5 - &END EACH - &END RESTART - &RESTART_HISTORY ON - &EACH - MD 5 - &END EACH - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &SHELL O - CORE_CHARGE +1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 70.824 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &SHELL U - CORE_CHARGE -2.84 - SHELL_CHARGE +6.84 - MASS_FRACTION 0.01 - SPRING [eV*angstrom^-2] 171.556 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 20908.03 - B [angstrom^-1] 1/0.129629 - C [eV*angstrom^6] 229.04 - R1 [angstrom] 1.17 - R2 [angstrom] 1.62 - R3 [angstrom] 2.84 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 844.41 - B [angstrom^-1] 1/0.425243 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &PRINT - &GRID_INFORMATION OFF - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - MD 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - MD 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - ABC 10.8949 10.8949 10.8949 - &END CELL - &COORD - U 0.000000 0.000000 0.000000 UO2 1 - U 0.000000 2.723735 2.723735 UO2 1 - U 2.723735 0.000000 2.723735 UO2 1 - U 2.723735 2.723735 0.000000 UO2 1 - O 1.361868 1.361868 1.361868 UO2 1 - O 1.361868 1.361868 4.085602 UO2 1 - O 1.361868 4.085602 1.361868 UO2 1 - O 4.085602 1.361868 1.361868 UO2 1 - O 1.361868 4.085602 4.085602 UO2 1 - O 4.085602 1.361868 4.085602 UO2 1 - O 4.085602 4.085602 1.361868 UO2 1 - O 4.085602 4.085602 4.085602 UO2 1 - U 0.000000 0.000000 5.447470 UO2 2 - U 0.000000 2.723735 8.171205 UO2 2 - U 2.723735 0.000000 8.171205 UO2 2 - U 2.723735 2.723735 5.447470 UO2 2 - O 1.361868 1.361868 6.809337 UO2 2 - O 1.361868 1.361868 9.533072 UO2 2 - O 1.361868 4.085602 6.809337 UO2 2 - O 4.085602 1.361868 6.809337 UO2 2 - O 1.361868 4.085602 9.533072 UO2 2 - O 4.085602 1.361868 9.533072 UO2 2 - O 4.085602 4.085602 6.809337 UO2 2 - O 4.085602 4.085602 9.533072 UO2 2 - U 0.000000 5.447470 0.000000 UO2 3 - U 0.000000 8.171205 2.723735 UO2 3 - U 2.723735 5.447470 2.723735 UO2 3 - U 2.723735 8.171205 0.000000 UO2 3 - O 1.361868 6.809337 1.361868 UO2 3 - O 1.361868 6.809337 4.085602 UO2 3 - O 1.361868 9.533072 1.361868 UO2 3 - O 4.085602 6.809337 1.361868 UO2 3 - O 1.361868 9.533072 4.085602 UO2 3 - O 4.085602 6.809337 4.085602 UO2 3 - O 4.085602 9.533072 1.361868 UO2 3 - O 4.085602 9.533072 4.085602 UO2 3 - U 0.000000 5.447470 5.447470 UO2 4 - U 0.000000 8.171205 8.171205 UO2 4 - U 2.723735 5.447470 8.171205 UO2 4 - U 2.723735 8.171205 5.447470 UO2 4 - O 1.361868 6.809337 6.809337 UO2 4 - O 1.361868 6.809337 9.533072 UO2 4 - O 1.361868 9.533072 6.809337 UO2 4 - O 4.085602 6.809337 6.809337 UO2 4 - O 1.361868 9.533072 9.533072 UO2 4 - O 4.085602 6.809337 9.533072 UO2 4 - O 4.085602 9.533072 6.809337 UO2 4 - O 4.085602 9.533072 9.533072 UO2 4 - U 5.447470 0.000000 0.000000 UO2 5 - U 5.447470 2.723735 2.723735 UO2 5 - U 8.171205 0.000000 2.723735 UO2 5 - U 8.171205 2.723735 0.000000 UO2 5 - O 6.809337 1.361868 1.361868 UO2 5 - O 6.809337 1.361868 4.085602 UO2 5 - O 6.809337 4.085602 1.361868 UO2 5 - O 9.533072 1.361868 1.361868 UO2 5 - O 6.809337 4.085602 4.085602 UO2 5 - O 9.533072 1.361868 4.085602 UO2 5 - O 9.533072 4.085602 1.361868 UO2 5 - O 9.533072 4.085602 4.085602 UO2 5 - U 5.447470 0.000000 5.447470 UO2 6 - U 5.447470 2.723735 8.171205 UO2 6 - U 8.171205 0.000000 8.171205 UO2 6 - U 8.171205 2.723735 5.447470 UO2 6 - O 6.809337 1.361868 6.809337 UO2 6 - O 6.809337 1.361868 9.533072 UO2 6 - O 6.809337 4.085602 6.809337 UO2 6 - O 9.533072 1.361868 6.809337 UO2 6 - O 6.809337 4.085602 9.533072 UO2 6 - O 9.533072 1.361868 9.533072 UO2 6 - O 9.533072 4.085602 6.809337 UO2 6 - O 9.533072 4.085602 9.533072 UO2 6 - U 5.447470 5.447470 0.000000 UO2 7 - U 5.447470 8.171205 2.723735 UO2 7 - U 8.171205 5.447470 2.723735 UO2 7 - U 8.171205 8.171205 0.000000 UO2 7 - O 6.809337 6.809337 1.361868 UO2 7 - O 6.809337 6.809337 4.085602 UO2 7 - O 6.809337 9.533072 1.361868 UO2 7 - O 9.533072 6.809337 1.361868 UO2 7 - O 6.809337 9.533072 4.085602 UO2 7 - O 9.533072 6.809337 4.085602 UO2 7 - O 9.533072 9.533072 1.361868 UO2 7 - O 9.533072 9.533072 4.085602 UO2 7 - U 5.447470 5.447470 5.447470 UO2 8 - U 5.447470 8.171205 8.171205 UO2 8 - U 8.171205 5.447470 8.171205 UO2 8 - U 8.171205 8.171205 5.447470 UO2 8 - O 6.809337 6.809337 6.809337 UO2 8 - O 6.809337 6.809337 9.533072 UO2 8 - O 6.809337 9.533072 6.809337 UO2 8 - O 9.533072 6.809337 6.809337 UO2 8 - O 6.809337 9.533072 9.533072 UO2 8 - O 9.533072 6.809337 9.533072 UO2 8 - O 9.533072 9.533072 6.809337 UO2 8 - O 9.533072 9.533072 9.533072 UO2 8 - &END COORD + &MD + ENSEMBLE NPT_F + STEPS 10 + TEMPERATURE [K] 300.0 + TIMESTEP [fs] 0.5 + &BAROSTAT + PRESSURE [bar] 1.0 + TIMECON [fs] 100.0 + &PRINT + &ENERGY + &EACH + MD 100 + &END EACH + &END ENERGY + &END PRINT + &END BAROSTAT + &SHELL + TEMPERATURE [K] 5.0 + &THERMOSTAT + REGION MASSIVE + TYPE Nose + &NOSE + &END NOSE + &END THERMOSTAT + &END SHELL + &THERMOSTAT + REGION MASSIVE + TYPE Nose + &NOSE + &END NOSE + &END THERMOSTAT + &END MD &PRINT - &TOPOLOGY_INFO - XYZ_INFO - &END + &CELL OFF + &EACH + MD 1 + &END EACH + &END CELL + &RESTART + ADD_LAST NUMERIC + BACKUP_COPIES 1 + SPLIT_RESTART_FILE + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY ON + &EACH + MD 5 + &END EACH + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS +&END MOTION + +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 1/0.129629 + C [eV*angstrom^6] 229.04 + R1 [angstrom] 1.17 + R2 [angstrom] 1.62 + R3 [angstrom] 2.84 + RCUT [angstrom] 5.2 + &END BUCK4RANGES + &WILLIAMS + A [eV] 844.41 + ATOMS O U + B [angstrom^-1] 1/0.425243 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +1.186267 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL + &SHELL U + CORE_CHARGE -2.84 + MASS_FRACTION 0.01 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE +6.84 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE replicated + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &PRINT + &GRID_INFORMATION OFF + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + MD 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + MD 1 + &END EACH + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + ABC 10.8949 10.8949 10.8949 + &END CELL + &COORD + U 0.000000 0.000000 0.000000 UO2 1 + U 0.000000 2.723735 2.723735 UO2 1 + U 2.723735 0.000000 2.723735 UO2 1 + U 2.723735 2.723735 0.000000 UO2 1 + O 1.361868 1.361868 1.361868 UO2 1 + O 1.361868 1.361868 4.085602 UO2 1 + O 1.361868 4.085602 1.361868 UO2 1 + O 4.085602 1.361868 1.361868 UO2 1 + O 1.361868 4.085602 4.085602 UO2 1 + O 4.085602 1.361868 4.085602 UO2 1 + O 4.085602 4.085602 1.361868 UO2 1 + O 4.085602 4.085602 4.085602 UO2 1 + U 0.000000 0.000000 5.447470 UO2 2 + U 0.000000 2.723735 8.171205 UO2 2 + U 2.723735 0.000000 8.171205 UO2 2 + U 2.723735 2.723735 5.447470 UO2 2 + O 1.361868 1.361868 6.809337 UO2 2 + O 1.361868 1.361868 9.533072 UO2 2 + O 1.361868 4.085602 6.809337 UO2 2 + O 4.085602 1.361868 6.809337 UO2 2 + O 1.361868 4.085602 9.533072 UO2 2 + O 4.085602 1.361868 9.533072 UO2 2 + O 4.085602 4.085602 6.809337 UO2 2 + O 4.085602 4.085602 9.533072 UO2 2 + U 0.000000 5.447470 0.000000 UO2 3 + U 0.000000 8.171205 2.723735 UO2 3 + U 2.723735 5.447470 2.723735 UO2 3 + U 2.723735 8.171205 0.000000 UO2 3 + O 1.361868 6.809337 1.361868 UO2 3 + O 1.361868 6.809337 4.085602 UO2 3 + O 1.361868 9.533072 1.361868 UO2 3 + O 4.085602 6.809337 1.361868 UO2 3 + O 1.361868 9.533072 4.085602 UO2 3 + O 4.085602 6.809337 4.085602 UO2 3 + O 4.085602 9.533072 1.361868 UO2 3 + O 4.085602 9.533072 4.085602 UO2 3 + U 0.000000 5.447470 5.447470 UO2 4 + U 0.000000 8.171205 8.171205 UO2 4 + U 2.723735 5.447470 8.171205 UO2 4 + U 2.723735 8.171205 5.447470 UO2 4 + O 1.361868 6.809337 6.809337 UO2 4 + O 1.361868 6.809337 9.533072 UO2 4 + O 1.361868 9.533072 6.809337 UO2 4 + O 4.085602 6.809337 6.809337 UO2 4 + O 1.361868 9.533072 9.533072 UO2 4 + O 4.085602 6.809337 9.533072 UO2 4 + O 4.085602 9.533072 6.809337 UO2 4 + O 4.085602 9.533072 9.533072 UO2 4 + U 5.447470 0.000000 0.000000 UO2 5 + U 5.447470 2.723735 2.723735 UO2 5 + U 8.171205 0.000000 2.723735 UO2 5 + U 8.171205 2.723735 0.000000 UO2 5 + O 6.809337 1.361868 1.361868 UO2 5 + O 6.809337 1.361868 4.085602 UO2 5 + O 6.809337 4.085602 1.361868 UO2 5 + O 9.533072 1.361868 1.361868 UO2 5 + O 6.809337 4.085602 4.085602 UO2 5 + O 9.533072 1.361868 4.085602 UO2 5 + O 9.533072 4.085602 1.361868 UO2 5 + O 9.533072 4.085602 4.085602 UO2 5 + U 5.447470 0.000000 5.447470 UO2 6 + U 5.447470 2.723735 8.171205 UO2 6 + U 8.171205 0.000000 8.171205 UO2 6 + U 8.171205 2.723735 5.447470 UO2 6 + O 6.809337 1.361868 6.809337 UO2 6 + O 6.809337 1.361868 9.533072 UO2 6 + O 6.809337 4.085602 6.809337 UO2 6 + O 9.533072 1.361868 6.809337 UO2 6 + O 6.809337 4.085602 9.533072 UO2 6 + O 9.533072 1.361868 9.533072 UO2 6 + O 9.533072 4.085602 6.809337 UO2 6 + O 9.533072 4.085602 9.533072 UO2 6 + U 5.447470 5.447470 0.000000 UO2 7 + U 5.447470 8.171205 2.723735 UO2 7 + U 8.171205 5.447470 2.723735 UO2 7 + U 8.171205 8.171205 0.000000 UO2 7 + O 6.809337 6.809337 1.361868 UO2 7 + O 6.809337 6.809337 4.085602 UO2 7 + O 6.809337 9.533072 1.361868 UO2 7 + O 9.533072 6.809337 1.361868 UO2 7 + O 6.809337 9.533072 4.085602 UO2 7 + O 9.533072 6.809337 4.085602 UO2 7 + O 9.533072 9.533072 1.361868 UO2 7 + O 9.533072 9.533072 4.085602 UO2 7 + U 5.447470 5.447470 5.447470 UO2 8 + U 5.447470 8.171205 8.171205 UO2 8 + U 8.171205 5.447470 8.171205 UO2 8 + U 8.171205 8.171205 5.447470 UO2 8 + O 6.809337 6.809337 6.809337 UO2 8 + O 6.809337 6.809337 9.533072 UO2 8 + O 6.809337 9.533072 6.809337 UO2 8 + O 9.533072 6.809337 6.809337 UO2 8 + O 6.809337 9.533072 9.533072 UO2 8 + O 9.533072 6.809337 9.533072 UO2 8 + O 9.533072 9.533072 6.809337 UO2 8 + O 9.533072 9.533072 9.533072 UO2 8 + &END COORD + &PRINT + &TOPOLOGY_INFO + XYZ_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-7.inp b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-7.inp index bd352ebb6f..496982ef59 100644 --- a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-7.inp +++ b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-7.inp @@ -1,271 +1,274 @@ #CPQA DEPENDS UO2-2x2x2-binary_restart-cs-6.inp &GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL debug PROJECT UO2-2x2x2-binary_restart-cs - FLUSH_SHOULD_FLUSH - PRINT_LEVEL debug - RUN_TYPE md + RUN_TYPE md &END GLOBAL + &EXT_RESTART - RESTART_FILE_NAME UO2-2x2x2-binary_restart-cs-1.restart - BINARY_RESTART_FILE_NAME UO2-2x2x2-binary_restart-cs-1.restart.bin + BINARY_RESTART_FILE_NAME UO2-2x2x2-binary_restart-cs-1.restart.bin + RESTART_FILE_NAME UO2-2x2x2-binary_restart-cs-1.restart &END EXT_RESTART + &MOTION - &MD - ENSEMBLE NPT_F - STEPS 10 - TIMESTEP [fs] 0.5 - TEMPERATURE [K] 300.0 - &BAROSTAT - PRESSURE [bar] 1.0 - TIMECON [fs] 100.0 - &PRINT - &ENERGY - &EACH - MD 100 - &END EACH - &END ENERGY - &END PRINT - &END BAROSTAT - &SHELL - TEMPERATURE [K] 5.0 - &THERMOSTAT - REGION MASSIVE - TYPE Nose - &NOSE - &END NOSE - &END THERMOSTAT - &END SHELL - &THERMOSTAT - REGION MASSIVE - TYPE Nose - &NOSE - &END NOSE - &END THERMOSTAT - &END MD - &PRINT - &CELL OFF - &EACH - MD 1 - &END EACH - &END CELL - &RESTART - ADD_LAST NUMERIC - BACKUP_COPIES 1 - SPLIT_RESTART_FILE - &EACH - MD 5 - &END EACH - &END RESTART - &RESTART_HISTORY ON - &EACH - MD 5 - &END EACH - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &SHELL O - CORE_CHARGE +1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 70.824 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &SHELL U - CORE_CHARGE -2.84 - SHELL_CHARGE +6.84 - MASS_FRACTION 0.01 - SPRING [eV*angstrom^-2] 171.556 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 20908.03 - B [angstrom^-1] 1/0.129629 - C [eV*angstrom^6] 229.04 - R1 [angstrom] 1.17 - R2 [angstrom] 1.62 - R3 [angstrom] 2.84 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 844.41 - B [angstrom^-1] 1/0.425243 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &PRINT - &GRID_INFORMATION OFF - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - MD 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - MD 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - ABC 10.8949 10.8949 10.8949 - &END CELL - &COORD - U 0.000000 0.000000 0.000000 UO2 1 - U 0.000000 2.723735 2.723735 UO2 1 - U 2.723735 0.000000 2.723735 UO2 1 - U 2.723735 2.723735 0.000000 UO2 1 - O 1.361868 1.361868 1.361868 UO2 1 - O 1.361868 1.361868 4.085602 UO2 1 - O 1.361868 4.085602 1.361868 UO2 1 - O 4.085602 1.361868 1.361868 UO2 1 - O 1.361868 4.085602 4.085602 UO2 1 - O 4.085602 1.361868 4.085602 UO2 1 - O 4.085602 4.085602 1.361868 UO2 1 - O 4.085602 4.085602 4.085602 UO2 1 - U 0.000000 0.000000 5.447470 UO2 2 - U 0.000000 2.723735 8.171205 UO2 2 - U 2.723735 0.000000 8.171205 UO2 2 - U 2.723735 2.723735 5.447470 UO2 2 - O 1.361868 1.361868 6.809337 UO2 2 - O 1.361868 1.361868 9.533072 UO2 2 - O 1.361868 4.085602 6.809337 UO2 2 - O 4.085602 1.361868 6.809337 UO2 2 - O 1.361868 4.085602 9.533072 UO2 2 - O 4.085602 1.361868 9.533072 UO2 2 - O 4.085602 4.085602 6.809337 UO2 2 - O 4.085602 4.085602 9.533072 UO2 2 - U 0.000000 5.447470 0.000000 UO2 3 - U 0.000000 8.171205 2.723735 UO2 3 - U 2.723735 5.447470 2.723735 UO2 3 - U 2.723735 8.171205 0.000000 UO2 3 - O 1.361868 6.809337 1.361868 UO2 3 - O 1.361868 6.809337 4.085602 UO2 3 - O 1.361868 9.533072 1.361868 UO2 3 - O 4.085602 6.809337 1.361868 UO2 3 - O 1.361868 9.533072 4.085602 UO2 3 - O 4.085602 6.809337 4.085602 UO2 3 - O 4.085602 9.533072 1.361868 UO2 3 - O 4.085602 9.533072 4.085602 UO2 3 - U 0.000000 5.447470 5.447470 UO2 4 - U 0.000000 8.171205 8.171205 UO2 4 - U 2.723735 5.447470 8.171205 UO2 4 - U 2.723735 8.171205 5.447470 UO2 4 - O 1.361868 6.809337 6.809337 UO2 4 - O 1.361868 6.809337 9.533072 UO2 4 - O 1.361868 9.533072 6.809337 UO2 4 - O 4.085602 6.809337 6.809337 UO2 4 - O 1.361868 9.533072 9.533072 UO2 4 - O 4.085602 6.809337 9.533072 UO2 4 - O 4.085602 9.533072 6.809337 UO2 4 - O 4.085602 9.533072 9.533072 UO2 4 - U 5.447470 0.000000 0.000000 UO2 5 - U 5.447470 2.723735 2.723735 UO2 5 - U 8.171205 0.000000 2.723735 UO2 5 - U 8.171205 2.723735 0.000000 UO2 5 - O 6.809337 1.361868 1.361868 UO2 5 - O 6.809337 1.361868 4.085602 UO2 5 - O 6.809337 4.085602 1.361868 UO2 5 - O 9.533072 1.361868 1.361868 UO2 5 - O 6.809337 4.085602 4.085602 UO2 5 - O 9.533072 1.361868 4.085602 UO2 5 - O 9.533072 4.085602 1.361868 UO2 5 - O 9.533072 4.085602 4.085602 UO2 5 - U 5.447470 0.000000 5.447470 UO2 6 - U 5.447470 2.723735 8.171205 UO2 6 - U 8.171205 0.000000 8.171205 UO2 6 - U 8.171205 2.723735 5.447470 UO2 6 - O 6.809337 1.361868 6.809337 UO2 6 - O 6.809337 1.361868 9.533072 UO2 6 - O 6.809337 4.085602 6.809337 UO2 6 - O 9.533072 1.361868 6.809337 UO2 6 - O 6.809337 4.085602 9.533072 UO2 6 - O 9.533072 1.361868 9.533072 UO2 6 - O 9.533072 4.085602 6.809337 UO2 6 - O 9.533072 4.085602 9.533072 UO2 6 - U 5.447470 5.447470 0.000000 UO2 7 - U 5.447470 8.171205 2.723735 UO2 7 - U 8.171205 5.447470 2.723735 UO2 7 - U 8.171205 8.171205 0.000000 UO2 7 - O 6.809337 6.809337 1.361868 UO2 7 - O 6.809337 6.809337 4.085602 UO2 7 - O 6.809337 9.533072 1.361868 UO2 7 - O 9.533072 6.809337 1.361868 UO2 7 - O 6.809337 9.533072 4.085602 UO2 7 - O 9.533072 6.809337 4.085602 UO2 7 - O 9.533072 9.533072 1.361868 UO2 7 - O 9.533072 9.533072 4.085602 UO2 7 - U 5.447470 5.447470 5.447470 UO2 8 - U 5.447470 8.171205 8.171205 UO2 8 - U 8.171205 5.447470 8.171205 UO2 8 - U 8.171205 8.171205 5.447470 UO2 8 - O 6.809337 6.809337 6.809337 UO2 8 - O 6.809337 6.809337 9.533072 UO2 8 - O 6.809337 9.533072 6.809337 UO2 8 - O 9.533072 6.809337 6.809337 UO2 8 - O 6.809337 9.533072 9.533072 UO2 8 - O 9.533072 6.809337 9.533072 UO2 8 - O 9.533072 9.533072 6.809337 UO2 8 - O 9.533072 9.533072 9.533072 UO2 8 - &END COORD + &MD + ENSEMBLE NPT_F + STEPS 10 + TEMPERATURE [K] 300.0 + TIMESTEP [fs] 0.5 + &BAROSTAT + PRESSURE [bar] 1.0 + TIMECON [fs] 100.0 + &PRINT + &ENERGY + &EACH + MD 100 + &END EACH + &END ENERGY + &END PRINT + &END BAROSTAT + &SHELL + TEMPERATURE [K] 5.0 + &THERMOSTAT + REGION MASSIVE + TYPE Nose + &NOSE + &END NOSE + &END THERMOSTAT + &END SHELL + &THERMOSTAT + REGION MASSIVE + TYPE Nose + &NOSE + &END NOSE + &END THERMOSTAT + &END MD &PRINT - &TOPOLOGY_INFO - XYZ_INFO - &END + &CELL OFF + &EACH + MD 1 + &END EACH + &END CELL + &RESTART + ADD_LAST NUMERIC + BACKUP_COPIES 1 + SPLIT_RESTART_FILE + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY ON + &EACH + MD 5 + &END EACH + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS +&END MOTION + +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 1/0.129629 + C [eV*angstrom^6] 229.04 + R1 [angstrom] 1.17 + R2 [angstrom] 1.62 + R3 [angstrom] 2.84 + RCUT [angstrom] 5.2 + &END BUCK4RANGES + &WILLIAMS + A [eV] 844.41 + ATOMS O U + B [angstrom^-1] 1/0.425243 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +1.186267 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL + &SHELL U + CORE_CHARGE -2.84 + MASS_FRACTION 0.01 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE +6.84 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE replicated + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &PRINT + &GRID_INFORMATION OFF + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + MD 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + MD 1 + &END EACH + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + ABC 10.8949 10.8949 10.8949 + &END CELL + &COORD + U 0.000000 0.000000 0.000000 UO2 1 + U 0.000000 2.723735 2.723735 UO2 1 + U 2.723735 0.000000 2.723735 UO2 1 + U 2.723735 2.723735 0.000000 UO2 1 + O 1.361868 1.361868 1.361868 UO2 1 + O 1.361868 1.361868 4.085602 UO2 1 + O 1.361868 4.085602 1.361868 UO2 1 + O 4.085602 1.361868 1.361868 UO2 1 + O 1.361868 4.085602 4.085602 UO2 1 + O 4.085602 1.361868 4.085602 UO2 1 + O 4.085602 4.085602 1.361868 UO2 1 + O 4.085602 4.085602 4.085602 UO2 1 + U 0.000000 0.000000 5.447470 UO2 2 + U 0.000000 2.723735 8.171205 UO2 2 + U 2.723735 0.000000 8.171205 UO2 2 + U 2.723735 2.723735 5.447470 UO2 2 + O 1.361868 1.361868 6.809337 UO2 2 + O 1.361868 1.361868 9.533072 UO2 2 + O 1.361868 4.085602 6.809337 UO2 2 + O 4.085602 1.361868 6.809337 UO2 2 + O 1.361868 4.085602 9.533072 UO2 2 + O 4.085602 1.361868 9.533072 UO2 2 + O 4.085602 4.085602 6.809337 UO2 2 + O 4.085602 4.085602 9.533072 UO2 2 + U 0.000000 5.447470 0.000000 UO2 3 + U 0.000000 8.171205 2.723735 UO2 3 + U 2.723735 5.447470 2.723735 UO2 3 + U 2.723735 8.171205 0.000000 UO2 3 + O 1.361868 6.809337 1.361868 UO2 3 + O 1.361868 6.809337 4.085602 UO2 3 + O 1.361868 9.533072 1.361868 UO2 3 + O 4.085602 6.809337 1.361868 UO2 3 + O 1.361868 9.533072 4.085602 UO2 3 + O 4.085602 6.809337 4.085602 UO2 3 + O 4.085602 9.533072 1.361868 UO2 3 + O 4.085602 9.533072 4.085602 UO2 3 + U 0.000000 5.447470 5.447470 UO2 4 + U 0.000000 8.171205 8.171205 UO2 4 + U 2.723735 5.447470 8.171205 UO2 4 + U 2.723735 8.171205 5.447470 UO2 4 + O 1.361868 6.809337 6.809337 UO2 4 + O 1.361868 6.809337 9.533072 UO2 4 + O 1.361868 9.533072 6.809337 UO2 4 + O 4.085602 6.809337 6.809337 UO2 4 + O 1.361868 9.533072 9.533072 UO2 4 + O 4.085602 6.809337 9.533072 UO2 4 + O 4.085602 9.533072 6.809337 UO2 4 + O 4.085602 9.533072 9.533072 UO2 4 + U 5.447470 0.000000 0.000000 UO2 5 + U 5.447470 2.723735 2.723735 UO2 5 + U 8.171205 0.000000 2.723735 UO2 5 + U 8.171205 2.723735 0.000000 UO2 5 + O 6.809337 1.361868 1.361868 UO2 5 + O 6.809337 1.361868 4.085602 UO2 5 + O 6.809337 4.085602 1.361868 UO2 5 + O 9.533072 1.361868 1.361868 UO2 5 + O 6.809337 4.085602 4.085602 UO2 5 + O 9.533072 1.361868 4.085602 UO2 5 + O 9.533072 4.085602 1.361868 UO2 5 + O 9.533072 4.085602 4.085602 UO2 5 + U 5.447470 0.000000 5.447470 UO2 6 + U 5.447470 2.723735 8.171205 UO2 6 + U 8.171205 0.000000 8.171205 UO2 6 + U 8.171205 2.723735 5.447470 UO2 6 + O 6.809337 1.361868 6.809337 UO2 6 + O 6.809337 1.361868 9.533072 UO2 6 + O 6.809337 4.085602 6.809337 UO2 6 + O 9.533072 1.361868 6.809337 UO2 6 + O 6.809337 4.085602 9.533072 UO2 6 + O 9.533072 1.361868 9.533072 UO2 6 + O 9.533072 4.085602 6.809337 UO2 6 + O 9.533072 4.085602 9.533072 UO2 6 + U 5.447470 5.447470 0.000000 UO2 7 + U 5.447470 8.171205 2.723735 UO2 7 + U 8.171205 5.447470 2.723735 UO2 7 + U 8.171205 8.171205 0.000000 UO2 7 + O 6.809337 6.809337 1.361868 UO2 7 + O 6.809337 6.809337 4.085602 UO2 7 + O 6.809337 9.533072 1.361868 UO2 7 + O 9.533072 6.809337 1.361868 UO2 7 + O 6.809337 9.533072 4.085602 UO2 7 + O 9.533072 6.809337 4.085602 UO2 7 + O 9.533072 9.533072 1.361868 UO2 7 + O 9.533072 9.533072 4.085602 UO2 7 + U 5.447470 5.447470 5.447470 UO2 8 + U 5.447470 8.171205 8.171205 UO2 8 + U 8.171205 5.447470 8.171205 UO2 8 + U 8.171205 8.171205 5.447470 UO2 8 + O 6.809337 6.809337 6.809337 UO2 8 + O 6.809337 6.809337 9.533072 UO2 8 + O 6.809337 9.533072 6.809337 UO2 8 + O 9.533072 6.809337 6.809337 UO2 8 + O 6.809337 9.533072 9.533072 UO2 8 + O 9.533072 6.809337 9.533072 UO2 8 + O 9.533072 9.533072 6.809337 UO2 8 + O 9.533072 9.533072 9.533072 UO2 8 + &END COORD + &PRINT + &TOPOLOGY_INFO + XYZ_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-8.inp b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-8.inp index 0f2ebb2bfe..1d5f530e59 100644 --- a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-8.inp +++ b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-8.inp @@ -1,270 +1,273 @@ #CPQA DEPENDS UO2-2x2x2-binary_restart-cs-7.inp &GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL debug PROJECT UO2-2x2x2-binary_restart-cs - FLUSH_SHOULD_FLUSH - PRINT_LEVEL debug - RUN_TYPE md + RUN_TYPE md &END GLOBAL + &EXT_RESTART - RESTART_FILE_NAME UO2-2x2x2-binary_restart-cs-1.restart - BINARY_RESTART_FILE_NAME UO2-2x2x2-binary_restart-cs-1.restart.bin + BINARY_RESTART_FILE_NAME UO2-2x2x2-binary_restart-cs-1.restart.bin + RESTART_FILE_NAME UO2-2x2x2-binary_restart-cs-1.restart &END EXT_RESTART + &MOTION - &MD - ENSEMBLE NPT_F - STEPS 10 - TIMESTEP [fs] 0.5 - TEMPERATURE [K] 300.0 - &BAROSTAT - PRESSURE [bar] 1.0 - TIMECON [fs] 100.0 - &PRINT - &ENERGY - &EACH - MD 100 - &END EACH - &END ENERGY - &END PRINT - &END BAROSTAT - &SHELL - TEMPERATURE [K] 5.0 - &THERMOSTAT - REGION MASSIVE - TYPE Nose - &NOSE - &END NOSE - &END THERMOSTAT - &END SHELL - &THERMOSTAT - REGION MASSIVE - TYPE Nose - &NOSE - &END NOSE - &END THERMOSTAT - &END MD - &PRINT - &CELL OFF - &EACH - MD 1 - &END EACH - &END CELL - &RESTART - ADD_LAST NUMERIC - BACKUP_COPIES 1 - &EACH - MD 5 - &END EACH - &END RESTART - &RESTART_HISTORY ON - &EACH - MD 5 - &END EACH - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &SHELL O - CORE_CHARGE +1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 70.824 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &SHELL U - CORE_CHARGE -2.84 - SHELL_CHARGE +6.84 - MASS_FRACTION 0.01 - SPRING [eV*angstrom^-2] 171.556 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 20908.03 - B [angstrom^-1] 1/0.129629 - C [eV*angstrom^6] 229.04 - R1 [angstrom] 1.17 - R2 [angstrom] 1.62 - R3 [angstrom] 2.84 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 844.41 - B [angstrom^-1] 1/0.425243 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &PRINT - &GRID_INFORMATION OFF - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - MD 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - MD 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - ABC 10.8949 10.8949 10.8949 - &END CELL - &COORD - U 0.000000 0.000000 0.000000 UO2 1 - U 0.000000 2.723735 2.723735 UO2 1 - U 2.723735 0.000000 2.723735 UO2 1 - U 2.723735 2.723735 0.000000 UO2 1 - O 1.361868 1.361868 1.361868 UO2 1 - O 1.361868 1.361868 4.085602 UO2 1 - O 1.361868 4.085602 1.361868 UO2 1 - O 4.085602 1.361868 1.361868 UO2 1 - O 1.361868 4.085602 4.085602 UO2 1 - O 4.085602 1.361868 4.085602 UO2 1 - O 4.085602 4.085602 1.361868 UO2 1 - O 4.085602 4.085602 4.085602 UO2 1 - U 0.000000 0.000000 5.447470 UO2 2 - U 0.000000 2.723735 8.171205 UO2 2 - U 2.723735 0.000000 8.171205 UO2 2 - U 2.723735 2.723735 5.447470 UO2 2 - O 1.361868 1.361868 6.809337 UO2 2 - O 1.361868 1.361868 9.533072 UO2 2 - O 1.361868 4.085602 6.809337 UO2 2 - O 4.085602 1.361868 6.809337 UO2 2 - O 1.361868 4.085602 9.533072 UO2 2 - O 4.085602 1.361868 9.533072 UO2 2 - O 4.085602 4.085602 6.809337 UO2 2 - O 4.085602 4.085602 9.533072 UO2 2 - U 0.000000 5.447470 0.000000 UO2 3 - U 0.000000 8.171205 2.723735 UO2 3 - U 2.723735 5.447470 2.723735 UO2 3 - U 2.723735 8.171205 0.000000 UO2 3 - O 1.361868 6.809337 1.361868 UO2 3 - O 1.361868 6.809337 4.085602 UO2 3 - O 1.361868 9.533072 1.361868 UO2 3 - O 4.085602 6.809337 1.361868 UO2 3 - O 1.361868 9.533072 4.085602 UO2 3 - O 4.085602 6.809337 4.085602 UO2 3 - O 4.085602 9.533072 1.361868 UO2 3 - O 4.085602 9.533072 4.085602 UO2 3 - U 0.000000 5.447470 5.447470 UO2 4 - U 0.000000 8.171205 8.171205 UO2 4 - U 2.723735 5.447470 8.171205 UO2 4 - U 2.723735 8.171205 5.447470 UO2 4 - O 1.361868 6.809337 6.809337 UO2 4 - O 1.361868 6.809337 9.533072 UO2 4 - O 1.361868 9.533072 6.809337 UO2 4 - O 4.085602 6.809337 6.809337 UO2 4 - O 1.361868 9.533072 9.533072 UO2 4 - O 4.085602 6.809337 9.533072 UO2 4 - O 4.085602 9.533072 6.809337 UO2 4 - O 4.085602 9.533072 9.533072 UO2 4 - U 5.447470 0.000000 0.000000 UO2 5 - U 5.447470 2.723735 2.723735 UO2 5 - U 8.171205 0.000000 2.723735 UO2 5 - U 8.171205 2.723735 0.000000 UO2 5 - O 6.809337 1.361868 1.361868 UO2 5 - O 6.809337 1.361868 4.085602 UO2 5 - O 6.809337 4.085602 1.361868 UO2 5 - O 9.533072 1.361868 1.361868 UO2 5 - O 6.809337 4.085602 4.085602 UO2 5 - O 9.533072 1.361868 4.085602 UO2 5 - O 9.533072 4.085602 1.361868 UO2 5 - O 9.533072 4.085602 4.085602 UO2 5 - U 5.447470 0.000000 5.447470 UO2 6 - U 5.447470 2.723735 8.171205 UO2 6 - U 8.171205 0.000000 8.171205 UO2 6 - U 8.171205 2.723735 5.447470 UO2 6 - O 6.809337 1.361868 6.809337 UO2 6 - O 6.809337 1.361868 9.533072 UO2 6 - O 6.809337 4.085602 6.809337 UO2 6 - O 9.533072 1.361868 6.809337 UO2 6 - O 6.809337 4.085602 9.533072 UO2 6 - O 9.533072 1.361868 9.533072 UO2 6 - O 9.533072 4.085602 6.809337 UO2 6 - O 9.533072 4.085602 9.533072 UO2 6 - U 5.447470 5.447470 0.000000 UO2 7 - U 5.447470 8.171205 2.723735 UO2 7 - U 8.171205 5.447470 2.723735 UO2 7 - U 8.171205 8.171205 0.000000 UO2 7 - O 6.809337 6.809337 1.361868 UO2 7 - O 6.809337 6.809337 4.085602 UO2 7 - O 6.809337 9.533072 1.361868 UO2 7 - O 9.533072 6.809337 1.361868 UO2 7 - O 6.809337 9.533072 4.085602 UO2 7 - O 9.533072 6.809337 4.085602 UO2 7 - O 9.533072 9.533072 1.361868 UO2 7 - O 9.533072 9.533072 4.085602 UO2 7 - U 5.447470 5.447470 5.447470 UO2 8 - U 5.447470 8.171205 8.171205 UO2 8 - U 8.171205 5.447470 8.171205 UO2 8 - U 8.171205 8.171205 5.447470 UO2 8 - O 6.809337 6.809337 6.809337 UO2 8 - O 6.809337 6.809337 9.533072 UO2 8 - O 6.809337 9.533072 6.809337 UO2 8 - O 9.533072 6.809337 6.809337 UO2 8 - O 6.809337 9.533072 9.533072 UO2 8 - O 9.533072 6.809337 9.533072 UO2 8 - O 9.533072 9.533072 6.809337 UO2 8 - O 9.533072 9.533072 9.533072 UO2 8 - &END COORD + &MD + ENSEMBLE NPT_F + STEPS 10 + TEMPERATURE [K] 300.0 + TIMESTEP [fs] 0.5 + &BAROSTAT + PRESSURE [bar] 1.0 + TIMECON [fs] 100.0 + &PRINT + &ENERGY + &EACH + MD 100 + &END EACH + &END ENERGY + &END PRINT + &END BAROSTAT + &SHELL + TEMPERATURE [K] 5.0 + &THERMOSTAT + REGION MASSIVE + TYPE Nose + &NOSE + &END NOSE + &END THERMOSTAT + &END SHELL + &THERMOSTAT + REGION MASSIVE + TYPE Nose + &NOSE + &END NOSE + &END THERMOSTAT + &END MD &PRINT - &TOPOLOGY_INFO - XYZ_INFO - &END + &CELL OFF + &EACH + MD 1 + &END EACH + &END CELL + &RESTART + ADD_LAST NUMERIC + BACKUP_COPIES 1 + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY ON + &EACH + MD 5 + &END EACH + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS +&END MOTION + +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 1/0.129629 + C [eV*angstrom^6] 229.04 + R1 [angstrom] 1.17 + R2 [angstrom] 1.62 + R3 [angstrom] 2.84 + RCUT [angstrom] 5.2 + &END BUCK4RANGES + &WILLIAMS + A [eV] 844.41 + ATOMS O U + B [angstrom^-1] 1/0.425243 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +1.186267 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL + &SHELL U + CORE_CHARGE -2.84 + MASS_FRACTION 0.01 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE +6.84 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE replicated + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &PRINT + &GRID_INFORMATION OFF + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + MD 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + MD 1 + &END EACH + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + ABC 10.8949 10.8949 10.8949 + &END CELL + &COORD + U 0.000000 0.000000 0.000000 UO2 1 + U 0.000000 2.723735 2.723735 UO2 1 + U 2.723735 0.000000 2.723735 UO2 1 + U 2.723735 2.723735 0.000000 UO2 1 + O 1.361868 1.361868 1.361868 UO2 1 + O 1.361868 1.361868 4.085602 UO2 1 + O 1.361868 4.085602 1.361868 UO2 1 + O 4.085602 1.361868 1.361868 UO2 1 + O 1.361868 4.085602 4.085602 UO2 1 + O 4.085602 1.361868 4.085602 UO2 1 + O 4.085602 4.085602 1.361868 UO2 1 + O 4.085602 4.085602 4.085602 UO2 1 + U 0.000000 0.000000 5.447470 UO2 2 + U 0.000000 2.723735 8.171205 UO2 2 + U 2.723735 0.000000 8.171205 UO2 2 + U 2.723735 2.723735 5.447470 UO2 2 + O 1.361868 1.361868 6.809337 UO2 2 + O 1.361868 1.361868 9.533072 UO2 2 + O 1.361868 4.085602 6.809337 UO2 2 + O 4.085602 1.361868 6.809337 UO2 2 + O 1.361868 4.085602 9.533072 UO2 2 + O 4.085602 1.361868 9.533072 UO2 2 + O 4.085602 4.085602 6.809337 UO2 2 + O 4.085602 4.085602 9.533072 UO2 2 + U 0.000000 5.447470 0.000000 UO2 3 + U 0.000000 8.171205 2.723735 UO2 3 + U 2.723735 5.447470 2.723735 UO2 3 + U 2.723735 8.171205 0.000000 UO2 3 + O 1.361868 6.809337 1.361868 UO2 3 + O 1.361868 6.809337 4.085602 UO2 3 + O 1.361868 9.533072 1.361868 UO2 3 + O 4.085602 6.809337 1.361868 UO2 3 + O 1.361868 9.533072 4.085602 UO2 3 + O 4.085602 6.809337 4.085602 UO2 3 + O 4.085602 9.533072 1.361868 UO2 3 + O 4.085602 9.533072 4.085602 UO2 3 + U 0.000000 5.447470 5.447470 UO2 4 + U 0.000000 8.171205 8.171205 UO2 4 + U 2.723735 5.447470 8.171205 UO2 4 + U 2.723735 8.171205 5.447470 UO2 4 + O 1.361868 6.809337 6.809337 UO2 4 + O 1.361868 6.809337 9.533072 UO2 4 + O 1.361868 9.533072 6.809337 UO2 4 + O 4.085602 6.809337 6.809337 UO2 4 + O 1.361868 9.533072 9.533072 UO2 4 + O 4.085602 6.809337 9.533072 UO2 4 + O 4.085602 9.533072 6.809337 UO2 4 + O 4.085602 9.533072 9.533072 UO2 4 + U 5.447470 0.000000 0.000000 UO2 5 + U 5.447470 2.723735 2.723735 UO2 5 + U 8.171205 0.000000 2.723735 UO2 5 + U 8.171205 2.723735 0.000000 UO2 5 + O 6.809337 1.361868 1.361868 UO2 5 + O 6.809337 1.361868 4.085602 UO2 5 + O 6.809337 4.085602 1.361868 UO2 5 + O 9.533072 1.361868 1.361868 UO2 5 + O 6.809337 4.085602 4.085602 UO2 5 + O 9.533072 1.361868 4.085602 UO2 5 + O 9.533072 4.085602 1.361868 UO2 5 + O 9.533072 4.085602 4.085602 UO2 5 + U 5.447470 0.000000 5.447470 UO2 6 + U 5.447470 2.723735 8.171205 UO2 6 + U 8.171205 0.000000 8.171205 UO2 6 + U 8.171205 2.723735 5.447470 UO2 6 + O 6.809337 1.361868 6.809337 UO2 6 + O 6.809337 1.361868 9.533072 UO2 6 + O 6.809337 4.085602 6.809337 UO2 6 + O 9.533072 1.361868 6.809337 UO2 6 + O 6.809337 4.085602 9.533072 UO2 6 + O 9.533072 1.361868 9.533072 UO2 6 + O 9.533072 4.085602 6.809337 UO2 6 + O 9.533072 4.085602 9.533072 UO2 6 + U 5.447470 5.447470 0.000000 UO2 7 + U 5.447470 8.171205 2.723735 UO2 7 + U 8.171205 5.447470 2.723735 UO2 7 + U 8.171205 8.171205 0.000000 UO2 7 + O 6.809337 6.809337 1.361868 UO2 7 + O 6.809337 6.809337 4.085602 UO2 7 + O 6.809337 9.533072 1.361868 UO2 7 + O 9.533072 6.809337 1.361868 UO2 7 + O 6.809337 9.533072 4.085602 UO2 7 + O 9.533072 6.809337 4.085602 UO2 7 + O 9.533072 9.533072 1.361868 UO2 7 + O 9.533072 9.533072 4.085602 UO2 7 + U 5.447470 5.447470 5.447470 UO2 8 + U 5.447470 8.171205 8.171205 UO2 8 + U 8.171205 5.447470 8.171205 UO2 8 + U 8.171205 8.171205 5.447470 UO2 8 + O 6.809337 6.809337 6.809337 UO2 8 + O 6.809337 6.809337 9.533072 UO2 8 + O 6.809337 9.533072 6.809337 UO2 8 + O 9.533072 6.809337 6.809337 UO2 8 + O 6.809337 9.533072 9.533072 UO2 8 + O 9.533072 6.809337 9.533072 UO2 8 + O 9.533072 9.533072 6.809337 UO2 8 + O 9.533072 9.533072 9.533072 UO2 8 + &END COORD + &PRINT + &TOPOLOGY_INFO + XYZ_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-1.inp b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-1.inp index 155f5c8369..c4fefc940e 100644 --- a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-1.inp +++ b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-1.inp @@ -1,246 +1,248 @@ &GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL medium PROJECT UO2-2x2x2-binary_restart-cs-scaled - FLUSH_SHOULD_FLUSH - PRINT_LEVEL medium - RUN_TYPE md + RUN_TYPE md &END GLOBAL + &MOTION - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP [fs] 0.5 - TEMPERATURE [K] 300.0 - &THERMOSTAT - REGION MASSIVE - &NOSE - &END NOSE - &END THERMOSTAT - &END MD - &PRINT - &CELL OFF - &EACH - MD 1 - &END EACH - &END CELL - &RESTART - ADD_LAST NUMERIC - BACKUP_COPIES 1 - SPLIT_RESTART_FILE - &EACH - MD 5 - &END EACH - &END RESTART - &RESTART_HISTORY ON - &EACH - MD 5 - &END EACH - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &SHELL O - CORE_CHARGE +1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 70.824 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &SHELL U - CORE_CHARGE -2.84 - SHELL_CHARGE +6.84 - MASS_FRACTION 0.01 - SPRING [eV*angstrom^-2] 171.556 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 20908.03 - B [angstrom^-1] 1/0.129629 - C [eV*angstrom^6] 229.04 - R1 [angstrom] 1.17 - R2 [angstrom] 1.62 - R3 [angstrom] 2.84 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 844.41 - B [angstrom^-1] 1/0.425243 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &PRINT - &GRID_INFORMATION OFF - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - MD 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - MD 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - ABC 10.8949 10.8949 10.8949 - &END CELL - &COORD - SCALED - U 0.000000 0.000000 0.000000 UO2 1 - U 0.000000 0.250000 0.250000 UO2 1 - U 0.250000 0.000000 0.250000 UO2 1 - U 0.250000 0.250000 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a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-3.inp b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-3.inp index 6d6d66c790..0df7660eb4 100644 --- a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-3.inp +++ b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-3.inp @@ -1,251 +1,254 @@ #CPQA DEPENDS UO2-2x2x2-binary_restart-cs-scaled-2.inp &GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL medium PROJECT UO2-2x2x2-binary_restart-cs-scaled - FLUSH_SHOULD_FLUSH - PRINT_LEVEL medium - RUN_TYPE md + RUN_TYPE md &END GLOBAL + &EXT_RESTART - RESTART_FILE_NAME UO2-2x2x2-binary_restart-cs-scaled-1.restart - BINARY_RESTART_FILE_NAME UO2-2x2x2-binary_restart-cs-scaled-1.restart.bin + BINARY_RESTART_FILE_NAME UO2-2x2x2-binary_restart-cs-scaled-1.restart.bin + RESTART_FILE_NAME UO2-2x2x2-binary_restart-cs-scaled-1.restart &END EXT_RESTART + &MOTION - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP [fs] 0.5 - TEMPERATURE [K] 300.0 - &THERMOSTAT - REGION MASSIVE - &NOSE - 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TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-1.inp b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-1.inp index e250c1ee20..6d7748947e 100644 --- a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-1.inp +++ b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-1.inp @@ -1,244 +1,246 @@ &GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL medium PROJECT UO2-2x2x2-binary_restart-npt-nve - FLUSH_SHOULD_FLUSH - PRINT_LEVEL medium - RUN_TYPE md + RUN_TYPE md &END GLOBAL + &MOTION - &MD - ENSEMBLE NPT_F - STEPS 10 - TIMESTEP [fs] 0.5 - TEMPERATURE [K] 300.0 - &BAROSTAT - PRESSURE [bar] 1.0 - TIMECON [fs] 100.0 - &END BAROSTAT - &THERMOSTAT - REGION MASSIVE - &NOSE - TIMECON [fs] 100.0 - &END NOSE - &END THERMOSTAT - &END MD - &PRINT - &CELL OFF - &EACH - MD 1 - &END EACH - &END CELL - &RESTART - ADD_LAST NUMERIC - BACKUP_COPIES 1 - SPLIT_RESTART_FILE - &EACH - MD 5 - &END EACH - &END RESTART - &RESTART_HISTORY ON - 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6.809337 1.361868 UO2 7 + O 6.809337 6.809337 4.085602 UO2 7 + O 6.809337 9.533072 1.361868 UO2 7 + O 9.533072 6.809337 1.361868 UO2 7 + O 6.809337 9.533072 4.085602 UO2 7 + O 9.533072 6.809337 4.085602 UO2 7 + O 9.533072 9.533072 1.361868 UO2 7 + O 9.533072 9.533072 4.085602 UO2 7 + U 5.447470 5.447470 5.447470 UO2 8 + U 5.447470 8.171205 8.171205 UO2 8 + U 8.171205 5.447470 8.171205 UO2 8 + U 8.171205 8.171205 5.447470 UO2 8 + O 6.809337 6.809337 6.809337 UO2 8 + O 6.809337 6.809337 9.533072 UO2 8 + O 6.809337 9.533072 6.809337 UO2 8 + O 9.533072 6.809337 6.809337 UO2 8 + O 6.809337 9.533072 9.533072 UO2 8 + O 9.533072 6.809337 9.533072 UO2 8 + O 9.533072 9.533072 6.809337 UO2 8 + O 9.533072 9.533072 9.533072 UO2 8 + &END COORD + &PRINT + &TOPOLOGY_INFO + XYZ_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-2.inp b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-2.inp index 4eac464702..e8733f6f1a 100644 --- a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-2.inp +++ b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-2.inp @@ -1,239 +1,242 @@ #CPQA DEPENDS UO2-2x2x2-binary_restart-npt-nve-1.inp &GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL debug PROJECT UO2-2x2x2-binary_restart-npt-nve - FLUSH_SHOULD_FLUSH - PRINT_LEVEL debug - RUN_TYPE md + RUN_TYPE md &END GLOBAL + &EXT_RESTART - RESTART_FILE_NAME UO2-2x2x2-binary_restart-npt-nve-1.restart - BINARY_RESTART_FILE_NAME UO2-2x2x2-binary_restart-npt-nve-1.restart.bin + BINARY_RESTART_FILE_NAME UO2-2x2x2-binary_restart-npt-nve-1.restart.bin + RESTART_FILE_NAME UO2-2x2x2-binary_restart-npt-nve-1.restart &END EXT_RESTART + &MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP [fs] 0.5 - TEMPERATURE [K] 300.0 - &END MD - &PRINT - &CELL OFF - &EACH - MD 1 - &END EACH - &END CELL - &RESTART - ADD_LAST NUMERIC - BACKUP_COPIES 1 - SPLIT_RESTART_FILE - &EACH - MD 5 - &END EACH - &END RESTART - &RESTART_HISTORY ON - &EACH - MD 5 - &END EACH - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM U - CHARGE +3.227252 - &END CHARGE - &CHARGE - ATOM O - CHARGE -1.613626 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 566.498 - B [angstrom^-1] 1/0.42056 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &PRINT - &GRID_INFORMATION OFF - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - MD 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - MD 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - ABC 10.8949 10.8949 10.8949 - &END CELL - &COORD - U 0.000000 0.000000 0.000000 UO2 1 - U 0.000000 2.723735 2.723735 UO2 1 - U 2.723735 0.000000 2.723735 UO2 1 - U 2.723735 2.723735 0.000000 UO2 1 - O 1.361868 1.361868 1.361868 UO2 1 - O 1.361868 1.361868 4.085602 UO2 1 - O 1.361868 4.085602 1.361868 UO2 1 - O 4.085602 1.361868 1.361868 UO2 1 - O 1.361868 4.085602 4.085602 UO2 1 - O 4.085602 1.361868 4.085602 UO2 1 - O 4.085602 4.085602 1.361868 UO2 1 - O 4.085602 4.085602 4.085602 UO2 1 - U 0.000000 0.000000 5.447470 UO2 2 - U 0.000000 2.723735 8.171205 UO2 2 - U 2.723735 0.000000 8.171205 UO2 2 - U 2.723735 2.723735 5.447470 UO2 2 - O 1.361868 1.361868 6.809337 UO2 2 - O 1.361868 1.361868 9.533072 UO2 2 - O 1.361868 4.085602 6.809337 UO2 2 - O 4.085602 1.361868 6.809337 UO2 2 - O 1.361868 4.085602 9.533072 UO2 2 - O 4.085602 1.361868 9.533072 UO2 2 - O 4.085602 4.085602 6.809337 UO2 2 - O 4.085602 4.085602 9.533072 UO2 2 - U 0.000000 5.447470 0.000000 UO2 3 - U 0.000000 8.171205 2.723735 UO2 3 - U 2.723735 5.447470 2.723735 UO2 3 - U 2.723735 8.171205 0.000000 UO2 3 - O 1.361868 6.809337 1.361868 UO2 3 - O 1.361868 6.809337 4.085602 UO2 3 - O 1.361868 9.533072 1.361868 UO2 3 - O 4.085602 6.809337 1.361868 UO2 3 - O 1.361868 9.533072 4.085602 UO2 3 - O 4.085602 6.809337 4.085602 UO2 3 - O 4.085602 9.533072 1.361868 UO2 3 - O 4.085602 9.533072 4.085602 UO2 3 - U 0.000000 5.447470 5.447470 UO2 4 - U 0.000000 8.171205 8.171205 UO2 4 - U 2.723735 5.447470 8.171205 UO2 4 - U 2.723735 8.171205 5.447470 UO2 4 - O 1.361868 6.809337 6.809337 UO2 4 - O 1.361868 6.809337 9.533072 UO2 4 - O 1.361868 9.533072 6.809337 UO2 4 - O 4.085602 6.809337 6.809337 UO2 4 - O 1.361868 9.533072 9.533072 UO2 4 - O 4.085602 6.809337 9.533072 UO2 4 - O 4.085602 9.533072 6.809337 UO2 4 - O 4.085602 9.533072 9.533072 UO2 4 - U 5.447470 0.000000 0.000000 UO2 5 - U 5.447470 2.723735 2.723735 UO2 5 - U 8.171205 0.000000 2.723735 UO2 5 - U 8.171205 2.723735 0.000000 UO2 5 - O 6.809337 1.361868 1.361868 UO2 5 - O 6.809337 1.361868 4.085602 UO2 5 - O 6.809337 4.085602 1.361868 UO2 5 - O 9.533072 1.361868 1.361868 UO2 5 - O 6.809337 4.085602 4.085602 UO2 5 - O 9.533072 1.361868 4.085602 UO2 5 - O 9.533072 4.085602 1.361868 UO2 5 - O 9.533072 4.085602 4.085602 UO2 5 - U 5.447470 0.000000 5.447470 UO2 6 - U 5.447470 2.723735 8.171205 UO2 6 - U 8.171205 0.000000 8.171205 UO2 6 - U 8.171205 2.723735 5.447470 UO2 6 - O 6.809337 1.361868 6.809337 UO2 6 - O 6.809337 1.361868 9.533072 UO2 6 - O 6.809337 4.085602 6.809337 UO2 6 - O 9.533072 1.361868 6.809337 UO2 6 - O 6.809337 4.085602 9.533072 UO2 6 - O 9.533072 1.361868 9.533072 UO2 6 - O 9.533072 4.085602 6.809337 UO2 6 - O 9.533072 4.085602 9.533072 UO2 6 - U 5.447470 5.447470 0.000000 UO2 7 - U 5.447470 8.171205 2.723735 UO2 7 - U 8.171205 5.447470 2.723735 UO2 7 - U 8.171205 8.171205 0.000000 UO2 7 - O 6.809337 6.809337 1.361868 UO2 7 - O 6.809337 6.809337 4.085602 UO2 7 - O 6.809337 9.533072 1.361868 UO2 7 - O 9.533072 6.809337 1.361868 UO2 7 - O 6.809337 9.533072 4.085602 UO2 7 - O 9.533072 6.809337 4.085602 UO2 7 - O 9.533072 9.533072 1.361868 UO2 7 - O 9.533072 9.533072 4.085602 UO2 7 - U 5.447470 5.447470 5.447470 UO2 8 - U 5.447470 8.171205 8.171205 UO2 8 - U 8.171205 5.447470 8.171205 UO2 8 - U 8.171205 8.171205 5.447470 UO2 8 - O 6.809337 6.809337 6.809337 UO2 8 - O 6.809337 6.809337 9.533072 UO2 8 - O 6.809337 9.533072 6.809337 UO2 8 - O 9.533072 6.809337 6.809337 UO2 8 - O 6.809337 9.533072 9.533072 UO2 8 - O 9.533072 6.809337 9.533072 UO2 8 - O 9.533072 9.533072 6.809337 UO2 8 - O 9.533072 9.533072 9.533072 UO2 8 - &END COORD + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE [K] 300.0 + TIMESTEP [fs] 0.5 + &END MD &PRINT - &TOPOLOGY_INFO - XYZ_INFO - &END + &CELL OFF + &EACH + MD 1 + &END EACH + &END CELL + &RESTART + ADD_LAST NUMERIC + BACKUP_COPIES 1 + SPLIT_RESTART_FILE + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY ON + &EACH + MD 5 + &END EACH + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS +&END MOTION + +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM U + CHARGE +3.227252 + &END CHARGE + &CHARGE + ATOM O + CHARGE -1.613626 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 11272.6 + ATOMS O O + B [angstrom^-1] 1/0.1363 + C [eV*angstrom^6] 134.0 + R1 [angstrom] 1.2 + R2 [angstrom] 2.1 + R3 [angstrom] 2.6 + RCUT [angstrom] 5.2 + &END BUCK4RANGES + &WILLIAMS + A [eV] 566.498 + ATOMS O U + B [angstrom^-1] 1/0.42056 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE replicated + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &PRINT + &GRID_INFORMATION OFF + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + MD 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + MD 1 + &END EACH + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + ABC 10.8949 10.8949 10.8949 + &END CELL + &COORD + U 0.000000 0.000000 0.000000 UO2 1 + U 0.000000 2.723735 2.723735 UO2 1 + U 2.723735 0.000000 2.723735 UO2 1 + U 2.723735 2.723735 0.000000 UO2 1 + O 1.361868 1.361868 1.361868 UO2 1 + O 1.361868 1.361868 4.085602 UO2 1 + O 1.361868 4.085602 1.361868 UO2 1 + O 4.085602 1.361868 1.361868 UO2 1 + O 1.361868 4.085602 4.085602 UO2 1 + O 4.085602 1.361868 4.085602 UO2 1 + O 4.085602 4.085602 1.361868 UO2 1 + O 4.085602 4.085602 4.085602 UO2 1 + U 0.000000 0.000000 5.447470 UO2 2 + U 0.000000 2.723735 8.171205 UO2 2 + U 2.723735 0.000000 8.171205 UO2 2 + U 2.723735 2.723735 5.447470 UO2 2 + O 1.361868 1.361868 6.809337 UO2 2 + O 1.361868 1.361868 9.533072 UO2 2 + O 1.361868 4.085602 6.809337 UO2 2 + O 4.085602 1.361868 6.809337 UO2 2 + O 1.361868 4.085602 9.533072 UO2 2 + O 4.085602 1.361868 9.533072 UO2 2 + O 4.085602 4.085602 6.809337 UO2 2 + O 4.085602 4.085602 9.533072 UO2 2 + U 0.000000 5.447470 0.000000 UO2 3 + U 0.000000 8.171205 2.723735 UO2 3 + U 2.723735 5.447470 2.723735 UO2 3 + U 2.723735 8.171205 0.000000 UO2 3 + O 1.361868 6.809337 1.361868 UO2 3 + O 1.361868 6.809337 4.085602 UO2 3 + O 1.361868 9.533072 1.361868 UO2 3 + O 4.085602 6.809337 1.361868 UO2 3 + O 1.361868 9.533072 4.085602 UO2 3 + O 4.085602 6.809337 4.085602 UO2 3 + O 4.085602 9.533072 1.361868 UO2 3 + O 4.085602 9.533072 4.085602 UO2 3 + U 0.000000 5.447470 5.447470 UO2 4 + U 0.000000 8.171205 8.171205 UO2 4 + U 2.723735 5.447470 8.171205 UO2 4 + U 2.723735 8.171205 5.447470 UO2 4 + O 1.361868 6.809337 6.809337 UO2 4 + O 1.361868 6.809337 9.533072 UO2 4 + O 1.361868 9.533072 6.809337 UO2 4 + O 4.085602 6.809337 6.809337 UO2 4 + O 1.361868 9.533072 9.533072 UO2 4 + O 4.085602 6.809337 9.533072 UO2 4 + O 4.085602 9.533072 6.809337 UO2 4 + O 4.085602 9.533072 9.533072 UO2 4 + U 5.447470 0.000000 0.000000 UO2 5 + U 5.447470 2.723735 2.723735 UO2 5 + U 8.171205 0.000000 2.723735 UO2 5 + U 8.171205 2.723735 0.000000 UO2 5 + O 6.809337 1.361868 1.361868 UO2 5 + O 6.809337 1.361868 4.085602 UO2 5 + O 6.809337 4.085602 1.361868 UO2 5 + O 9.533072 1.361868 1.361868 UO2 5 + O 6.809337 4.085602 4.085602 UO2 5 + O 9.533072 1.361868 4.085602 UO2 5 + O 9.533072 4.085602 1.361868 UO2 5 + O 9.533072 4.085602 4.085602 UO2 5 + U 5.447470 0.000000 5.447470 UO2 6 + U 5.447470 2.723735 8.171205 UO2 6 + U 8.171205 0.000000 8.171205 UO2 6 + U 8.171205 2.723735 5.447470 UO2 6 + O 6.809337 1.361868 6.809337 UO2 6 + O 6.809337 1.361868 9.533072 UO2 6 + O 6.809337 4.085602 6.809337 UO2 6 + O 9.533072 1.361868 6.809337 UO2 6 + O 6.809337 4.085602 9.533072 UO2 6 + O 9.533072 1.361868 9.533072 UO2 6 + O 9.533072 4.085602 6.809337 UO2 6 + O 9.533072 4.085602 9.533072 UO2 6 + U 5.447470 5.447470 0.000000 UO2 7 + U 5.447470 8.171205 2.723735 UO2 7 + U 8.171205 5.447470 2.723735 UO2 7 + U 8.171205 8.171205 0.000000 UO2 7 + O 6.809337 6.809337 1.361868 UO2 7 + O 6.809337 6.809337 4.085602 UO2 7 + O 6.809337 9.533072 1.361868 UO2 7 + O 9.533072 6.809337 1.361868 UO2 7 + O 6.809337 9.533072 4.085602 UO2 7 + O 9.533072 6.809337 4.085602 UO2 7 + O 9.533072 9.533072 1.361868 UO2 7 + O 9.533072 9.533072 4.085602 UO2 7 + U 5.447470 5.447470 5.447470 UO2 8 + U 5.447470 8.171205 8.171205 UO2 8 + U 8.171205 5.447470 8.171205 UO2 8 + U 8.171205 8.171205 5.447470 UO2 8 + O 6.809337 6.809337 6.809337 UO2 8 + O 6.809337 6.809337 9.533072 UO2 8 + O 6.809337 9.533072 6.809337 UO2 8 + O 9.533072 6.809337 6.809337 UO2 8 + O 6.809337 9.533072 9.533072 UO2 8 + O 9.533072 6.809337 9.533072 UO2 8 + O 9.533072 9.533072 6.809337 UO2 8 + O 9.533072 9.533072 9.533072 UO2 8 + &END COORD + &PRINT + &TOPOLOGY_INFO + XYZ_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-cs-1.inp b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-cs-1.inp index d02799df78..4dec8ec68e 100644 --- a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-cs-1.inp +++ b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-cs-1.inp @@ -1,259 +1,261 @@ &GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL medium PROJECT UO2-2x2x2-binary_restart-npt-nve-cs - FLUSH_SHOULD_FLUSH - PRINT_LEVEL medium - RUN_TYPE md + RUN_TYPE md &END GLOBAL + &MOTION - &MD - ENSEMBLE NPT_F - STEPS 10 - TIMESTEP [fs] 0.5 - TEMPERATURE [K] 300.0 - &BAROSTAT - PRESSURE [bar] 1.0 - TIMECON [fs] 100.0 - &END BAROSTAT - &SHELL - &THERMOSTAT - REGION MASSIVE - TYPE NOSE - &NOSE - TIMECON [fs] 100.0 - &END NOSE - &END THERMOSTAT - &END SHELL - &THERMOSTAT - REGION MASSIVE - &NOSE - TIMECON [fs] 100.0 - &END NOSE - &END THERMOSTAT - &END MD - &PRINT - &CELL OFF - &EACH - MD 1 - &END EACH - &END CELL - &RESTART - ADD_LAST NUMERIC - BACKUP_COPIES 1 - SPLIT_RESTART_FILE - &EACH - MD 5 - &END EACH - &END RESTART - &RESTART_HISTORY ON - &EACH - MD 5 - &END EACH - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &SHELL O - CORE_CHARGE +1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 70.824 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &SHELL U - CORE_CHARGE -2.84 - SHELL_CHARGE +6.84 - MASS_FRACTION 0.01 - SPRING [eV*angstrom^-2] 171.556 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 20908.03 - B [angstrom^-1] 1/0.129629 - C [eV*angstrom^6] 229.04 - R1 [angstrom] 1.17 - R2 [angstrom] 1.62 - R3 [angstrom] 2.84 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 844.41 - B [angstrom^-1] 1/0.425243 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &PRINT - &GRID_INFORMATION OFF - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - MD 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - MD 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - ABC 10.8949 10.8949 10.8949 - &END CELL - &COORD - U 0.000000 0.000000 0.000000 UO2 1 - U 0.000000 2.723735 2.723735 UO2 1 - U 2.723735 0.000000 2.723735 UO2 1 - U 2.723735 2.723735 0.000000 UO2 1 - O 1.361868 1.361868 1.361868 UO2 1 - O 1.361868 1.361868 4.085602 UO2 1 - O 1.361868 4.085602 1.361868 UO2 1 - O 4.085602 1.361868 1.361868 UO2 1 - O 1.361868 4.085602 4.085602 UO2 1 - O 4.085602 1.361868 4.085602 UO2 1 - O 4.085602 4.085602 1.361868 UO2 1 - O 4.085602 4.085602 4.085602 UO2 1 - U 0.000000 0.000000 5.447470 UO2 2 - U 0.000000 2.723735 8.171205 UO2 2 - U 2.723735 0.000000 8.171205 UO2 2 - U 2.723735 2.723735 5.447470 UO2 2 - O 1.361868 1.361868 6.809337 UO2 2 - O 1.361868 1.361868 9.533072 UO2 2 - O 1.361868 4.085602 6.809337 UO2 2 - O 4.085602 1.361868 6.809337 UO2 2 - O 1.361868 4.085602 9.533072 UO2 2 - O 4.085602 1.361868 9.533072 UO2 2 - O 4.085602 4.085602 6.809337 UO2 2 - O 4.085602 4.085602 9.533072 UO2 2 - U 0.000000 5.447470 0.000000 UO2 3 - U 0.000000 8.171205 2.723735 UO2 3 - U 2.723735 5.447470 2.723735 UO2 3 - U 2.723735 8.171205 0.000000 UO2 3 - O 1.361868 6.809337 1.361868 UO2 3 - O 1.361868 6.809337 4.085602 UO2 3 - O 1.361868 9.533072 1.361868 UO2 3 - O 4.085602 6.809337 1.361868 UO2 3 - O 1.361868 9.533072 4.085602 UO2 3 - O 4.085602 6.809337 4.085602 UO2 3 - O 4.085602 9.533072 1.361868 UO2 3 - O 4.085602 9.533072 4.085602 UO2 3 - U 0.000000 5.447470 5.447470 UO2 4 - U 0.000000 8.171205 8.171205 UO2 4 - U 2.723735 5.447470 8.171205 UO2 4 - U 2.723735 8.171205 5.447470 UO2 4 - O 1.361868 6.809337 6.809337 UO2 4 - O 1.361868 6.809337 9.533072 UO2 4 - O 1.361868 9.533072 6.809337 UO2 4 - O 4.085602 6.809337 6.809337 UO2 4 - O 1.361868 9.533072 9.533072 UO2 4 - O 4.085602 6.809337 9.533072 UO2 4 - O 4.085602 9.533072 6.809337 UO2 4 - O 4.085602 9.533072 9.533072 UO2 4 - U 5.447470 0.000000 0.000000 UO2 5 - U 5.447470 2.723735 2.723735 UO2 5 - U 8.171205 0.000000 2.723735 UO2 5 - U 8.171205 2.723735 0.000000 UO2 5 - O 6.809337 1.361868 1.361868 UO2 5 - O 6.809337 1.361868 4.085602 UO2 5 - O 6.809337 4.085602 1.361868 UO2 5 - O 9.533072 1.361868 1.361868 UO2 5 - O 6.809337 4.085602 4.085602 UO2 5 - O 9.533072 1.361868 4.085602 UO2 5 - O 9.533072 4.085602 1.361868 UO2 5 - O 9.533072 4.085602 4.085602 UO2 5 - U 5.447470 0.000000 5.447470 UO2 6 - U 5.447470 2.723735 8.171205 UO2 6 - U 8.171205 0.000000 8.171205 UO2 6 - U 8.171205 2.723735 5.447470 UO2 6 - O 6.809337 1.361868 6.809337 UO2 6 - O 6.809337 1.361868 9.533072 UO2 6 - O 6.809337 4.085602 6.809337 UO2 6 - O 9.533072 1.361868 6.809337 UO2 6 - O 6.809337 4.085602 9.533072 UO2 6 - O 9.533072 1.361868 9.533072 UO2 6 - O 9.533072 4.085602 6.809337 UO2 6 - O 9.533072 4.085602 9.533072 UO2 6 - U 5.447470 5.447470 0.000000 UO2 7 - U 5.447470 8.171205 2.723735 UO2 7 - U 8.171205 5.447470 2.723735 UO2 7 - U 8.171205 8.171205 0.000000 UO2 7 - O 6.809337 6.809337 1.361868 UO2 7 - O 6.809337 6.809337 4.085602 UO2 7 - O 6.809337 9.533072 1.361868 UO2 7 - O 9.533072 6.809337 1.361868 UO2 7 - O 6.809337 9.533072 4.085602 UO2 7 - O 9.533072 6.809337 4.085602 UO2 7 - O 9.533072 9.533072 1.361868 UO2 7 - O 9.533072 9.533072 4.085602 UO2 7 - U 5.447470 5.447470 5.447470 UO2 8 - U 5.447470 8.171205 8.171205 UO2 8 - U 8.171205 5.447470 8.171205 UO2 8 - U 8.171205 8.171205 5.447470 UO2 8 - O 6.809337 6.809337 6.809337 UO2 8 - O 6.809337 6.809337 9.533072 UO2 8 - O 6.809337 9.533072 6.809337 UO2 8 - O 9.533072 6.809337 6.809337 UO2 8 - O 6.809337 9.533072 9.533072 UO2 8 - O 9.533072 6.809337 9.533072 UO2 8 - O 9.533072 9.533072 6.809337 UO2 8 - O 9.533072 9.533072 9.533072 UO2 8 - &END COORD + &MD + ENSEMBLE NPT_F + STEPS 10 + TEMPERATURE [K] 300.0 + TIMESTEP [fs] 0.5 + &BAROSTAT + PRESSURE [bar] 1.0 + TIMECON [fs] 100.0 + &END BAROSTAT + &SHELL + &THERMOSTAT + REGION MASSIVE + TYPE NOSE + &NOSE + TIMECON [fs] 100.0 + &END NOSE + &END THERMOSTAT + &END SHELL + &THERMOSTAT + REGION MASSIVE + &NOSE + TIMECON [fs] 100.0 + &END NOSE + &END THERMOSTAT + &END MD &PRINT - &TOPOLOGY_INFO - XYZ_INFO - &END + &CELL OFF + &EACH + MD 1 + &END EACH + &END CELL + &RESTART + ADD_LAST NUMERIC + BACKUP_COPIES 1 + SPLIT_RESTART_FILE + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY ON + &EACH + MD 5 + &END EACH + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS +&END MOTION + +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 1/0.129629 + C [eV*angstrom^6] 229.04 + R1 [angstrom] 1.17 + R2 [angstrom] 1.62 + R3 [angstrom] 2.84 + RCUT [angstrom] 5.2 + &END BUCK4RANGES + &WILLIAMS + A [eV] 844.41 + ATOMS O U + B [angstrom^-1] 1/0.425243 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +1.186267 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL + &SHELL U + CORE_CHARGE -2.84 + MASS_FRACTION 0.01 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE +6.84 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE replicated + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &PRINT + &GRID_INFORMATION OFF + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + MD 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + MD 1 + &END EACH + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + ABC 10.8949 10.8949 10.8949 + &END CELL + &COORD + U 0.000000 0.000000 0.000000 UO2 1 + U 0.000000 2.723735 2.723735 UO2 1 + U 2.723735 0.000000 2.723735 UO2 1 + U 2.723735 2.723735 0.000000 UO2 1 + O 1.361868 1.361868 1.361868 UO2 1 + O 1.361868 1.361868 4.085602 UO2 1 + O 1.361868 4.085602 1.361868 UO2 1 + O 4.085602 1.361868 1.361868 UO2 1 + O 1.361868 4.085602 4.085602 UO2 1 + O 4.085602 1.361868 4.085602 UO2 1 + O 4.085602 4.085602 1.361868 UO2 1 + O 4.085602 4.085602 4.085602 UO2 1 + U 0.000000 0.000000 5.447470 UO2 2 + U 0.000000 2.723735 8.171205 UO2 2 + U 2.723735 0.000000 8.171205 UO2 2 + U 2.723735 2.723735 5.447470 UO2 2 + O 1.361868 1.361868 6.809337 UO2 2 + O 1.361868 1.361868 9.533072 UO2 2 + O 1.361868 4.085602 6.809337 UO2 2 + O 4.085602 1.361868 6.809337 UO2 2 + O 1.361868 4.085602 9.533072 UO2 2 + O 4.085602 1.361868 9.533072 UO2 2 + O 4.085602 4.085602 6.809337 UO2 2 + O 4.085602 4.085602 9.533072 UO2 2 + U 0.000000 5.447470 0.000000 UO2 3 + U 0.000000 8.171205 2.723735 UO2 3 + U 2.723735 5.447470 2.723735 UO2 3 + U 2.723735 8.171205 0.000000 UO2 3 + O 1.361868 6.809337 1.361868 UO2 3 + O 1.361868 6.809337 4.085602 UO2 3 + O 1.361868 9.533072 1.361868 UO2 3 + O 4.085602 6.809337 1.361868 UO2 3 + O 1.361868 9.533072 4.085602 UO2 3 + O 4.085602 6.809337 4.085602 UO2 3 + O 4.085602 9.533072 1.361868 UO2 3 + O 4.085602 9.533072 4.085602 UO2 3 + U 0.000000 5.447470 5.447470 UO2 4 + U 0.000000 8.171205 8.171205 UO2 4 + U 2.723735 5.447470 8.171205 UO2 4 + U 2.723735 8.171205 5.447470 UO2 4 + O 1.361868 6.809337 6.809337 UO2 4 + O 1.361868 6.809337 9.533072 UO2 4 + O 1.361868 9.533072 6.809337 UO2 4 + O 4.085602 6.809337 6.809337 UO2 4 + O 1.361868 9.533072 9.533072 UO2 4 + O 4.085602 6.809337 9.533072 UO2 4 + O 4.085602 9.533072 6.809337 UO2 4 + O 4.085602 9.533072 9.533072 UO2 4 + U 5.447470 0.000000 0.000000 UO2 5 + U 5.447470 2.723735 2.723735 UO2 5 + U 8.171205 0.000000 2.723735 UO2 5 + U 8.171205 2.723735 0.000000 UO2 5 + O 6.809337 1.361868 1.361868 UO2 5 + O 6.809337 1.361868 4.085602 UO2 5 + O 6.809337 4.085602 1.361868 UO2 5 + O 9.533072 1.361868 1.361868 UO2 5 + O 6.809337 4.085602 4.085602 UO2 5 + O 9.533072 1.361868 4.085602 UO2 5 + O 9.533072 4.085602 1.361868 UO2 5 + O 9.533072 4.085602 4.085602 UO2 5 + U 5.447470 0.000000 5.447470 UO2 6 + U 5.447470 2.723735 8.171205 UO2 6 + U 8.171205 0.000000 8.171205 UO2 6 + U 8.171205 2.723735 5.447470 UO2 6 + O 6.809337 1.361868 6.809337 UO2 6 + O 6.809337 1.361868 9.533072 UO2 6 + O 6.809337 4.085602 6.809337 UO2 6 + O 9.533072 1.361868 6.809337 UO2 6 + O 6.809337 4.085602 9.533072 UO2 6 + O 9.533072 1.361868 9.533072 UO2 6 + O 9.533072 4.085602 6.809337 UO2 6 + O 9.533072 4.085602 9.533072 UO2 6 + U 5.447470 5.447470 0.000000 UO2 7 + U 5.447470 8.171205 2.723735 UO2 7 + U 8.171205 5.447470 2.723735 UO2 7 + U 8.171205 8.171205 0.000000 UO2 7 + O 6.809337 6.809337 1.361868 UO2 7 + O 6.809337 6.809337 4.085602 UO2 7 + O 6.809337 9.533072 1.361868 UO2 7 + O 9.533072 6.809337 1.361868 UO2 7 + O 6.809337 9.533072 4.085602 UO2 7 + O 9.533072 6.809337 4.085602 UO2 7 + O 9.533072 9.533072 1.361868 UO2 7 + O 9.533072 9.533072 4.085602 UO2 7 + U 5.447470 5.447470 5.447470 UO2 8 + U 5.447470 8.171205 8.171205 UO2 8 + U 8.171205 5.447470 8.171205 UO2 8 + U 8.171205 8.171205 5.447470 UO2 8 + O 6.809337 6.809337 6.809337 UO2 8 + O 6.809337 6.809337 9.533072 UO2 8 + O 6.809337 9.533072 6.809337 UO2 8 + O 9.533072 6.809337 6.809337 UO2 8 + O 6.809337 9.533072 9.533072 UO2 8 + O 9.533072 6.809337 9.533072 UO2 8 + O 9.533072 9.533072 6.809337 UO2 8 + O 9.533072 9.533072 9.533072 UO2 8 + &END COORD + &PRINT + &TOPOLOGY_INFO + XYZ_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-cs-2.inp b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-cs-2.inp index edaf64bc03..004ee6e600 100644 --- a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-cs-2.inp +++ b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-cs-2.inp @@ -1,245 +1,248 @@ #CPQA DEPENDS UO2-2x2x2-binary_restart-npt-nve-cs-1.inp &GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL debug PROJECT UO2-2x2x2-binary_restart-npt-nve - FLUSH_SHOULD_FLUSH - PRINT_LEVEL debug - RUN_TYPE md + RUN_TYPE md &END GLOBAL + &EXT_RESTART - RESTART_FILE_NAME UO2-2x2x2-binary_restart-npt-nve-cs-1.restart - BINARY_RESTART_FILE_NAME UO2-2x2x2-binary_restart-npt-nve-cs-1.restart.bin + BINARY_RESTART_FILE_NAME UO2-2x2x2-binary_restart-npt-nve-cs-1.restart.bin + RESTART_FILE_NAME UO2-2x2x2-binary_restart-npt-nve-cs-1.restart &END EXT_RESTART + &MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP [fs] 0.5 - TEMPERATURE [K] 300.0 - &END MD - &PRINT - &CELL OFF - &EACH - MD 1 - &END EACH - &END CELL - &RESTART - ADD_LAST NUMERIC - BACKUP_COPIES 1 - SPLIT_RESTART_FILE - &EACH - MD 5 - &END EACH - &END RESTART - &RESTART_HISTORY ON - &EACH - MD 5 - &END EACH - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &SHELL O - CORE_CHARGE +1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 70.824 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &SHELL U - CORE_CHARGE -2.84 - SHELL_CHARGE +6.84 - MASS_FRACTION 0.01 - SPRING [eV*angstrom^-2] 171.556 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 20908.03 - B [angstrom^-1] 1/0.129629 - C [eV*angstrom^6] 229.04 - R1 [angstrom] 1.17 - R2 [angstrom] 1.62 - R3 [angstrom] 2.84 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 844.41 - B [angstrom^-1] 1/0.425243 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &PRINT - &GRID_INFORMATION OFF - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - MD 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - MD 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - ABC 10.8949 10.8949 10.8949 - &END CELL - &COORD - U 0.000000 0.000000 0.000000 UO2 1 - U 0.000000 2.723735 2.723735 UO2 1 - U 2.723735 0.000000 2.723735 UO2 1 - U 2.723735 2.723735 0.000000 UO2 1 - O 1.361868 1.361868 1.361868 UO2 1 - O 1.361868 1.361868 4.085602 UO2 1 - O 1.361868 4.085602 1.361868 UO2 1 - O 4.085602 1.361868 1.361868 UO2 1 - O 1.361868 4.085602 4.085602 UO2 1 - O 4.085602 1.361868 4.085602 UO2 1 - O 4.085602 4.085602 1.361868 UO2 1 - O 4.085602 4.085602 4.085602 UO2 1 - U 0.000000 0.000000 5.447470 UO2 2 - U 0.000000 2.723735 8.171205 UO2 2 - U 2.723735 0.000000 8.171205 UO2 2 - U 2.723735 2.723735 5.447470 UO2 2 - O 1.361868 1.361868 6.809337 UO2 2 - O 1.361868 1.361868 9.533072 UO2 2 - O 1.361868 4.085602 6.809337 UO2 2 - O 4.085602 1.361868 6.809337 UO2 2 - O 1.361868 4.085602 9.533072 UO2 2 - O 4.085602 1.361868 9.533072 UO2 2 - O 4.085602 4.085602 6.809337 UO2 2 - O 4.085602 4.085602 9.533072 UO2 2 - U 0.000000 5.447470 0.000000 UO2 3 - U 0.000000 8.171205 2.723735 UO2 3 - U 2.723735 5.447470 2.723735 UO2 3 - U 2.723735 8.171205 0.000000 UO2 3 - O 1.361868 6.809337 1.361868 UO2 3 - O 1.361868 6.809337 4.085602 UO2 3 - O 1.361868 9.533072 1.361868 UO2 3 - O 4.085602 6.809337 1.361868 UO2 3 - O 1.361868 9.533072 4.085602 UO2 3 - O 4.085602 6.809337 4.085602 UO2 3 - O 4.085602 9.533072 1.361868 UO2 3 - O 4.085602 9.533072 4.085602 UO2 3 - U 0.000000 5.447470 5.447470 UO2 4 - U 0.000000 8.171205 8.171205 UO2 4 - U 2.723735 5.447470 8.171205 UO2 4 - U 2.723735 8.171205 5.447470 UO2 4 - O 1.361868 6.809337 6.809337 UO2 4 - O 1.361868 6.809337 9.533072 UO2 4 - O 1.361868 9.533072 6.809337 UO2 4 - O 4.085602 6.809337 6.809337 UO2 4 - O 1.361868 9.533072 9.533072 UO2 4 - O 4.085602 6.809337 9.533072 UO2 4 - O 4.085602 9.533072 6.809337 UO2 4 - O 4.085602 9.533072 9.533072 UO2 4 - U 5.447470 0.000000 0.000000 UO2 5 - U 5.447470 2.723735 2.723735 UO2 5 - U 8.171205 0.000000 2.723735 UO2 5 - U 8.171205 2.723735 0.000000 UO2 5 - O 6.809337 1.361868 1.361868 UO2 5 - O 6.809337 1.361868 4.085602 UO2 5 - O 6.809337 4.085602 1.361868 UO2 5 - O 9.533072 1.361868 1.361868 UO2 5 - O 6.809337 4.085602 4.085602 UO2 5 - O 9.533072 1.361868 4.085602 UO2 5 - O 9.533072 4.085602 1.361868 UO2 5 - O 9.533072 4.085602 4.085602 UO2 5 - U 5.447470 0.000000 5.447470 UO2 6 - U 5.447470 2.723735 8.171205 UO2 6 - U 8.171205 0.000000 8.171205 UO2 6 - U 8.171205 2.723735 5.447470 UO2 6 - O 6.809337 1.361868 6.809337 UO2 6 - O 6.809337 1.361868 9.533072 UO2 6 - O 6.809337 4.085602 6.809337 UO2 6 - O 9.533072 1.361868 6.809337 UO2 6 - O 6.809337 4.085602 9.533072 UO2 6 - O 9.533072 1.361868 9.533072 UO2 6 - O 9.533072 4.085602 6.809337 UO2 6 - O 9.533072 4.085602 9.533072 UO2 6 - U 5.447470 5.447470 0.000000 UO2 7 - U 5.447470 8.171205 2.723735 UO2 7 - U 8.171205 5.447470 2.723735 UO2 7 - U 8.171205 8.171205 0.000000 UO2 7 - O 6.809337 6.809337 1.361868 UO2 7 - O 6.809337 6.809337 4.085602 UO2 7 - O 6.809337 9.533072 1.361868 UO2 7 - O 9.533072 6.809337 1.361868 UO2 7 - O 6.809337 9.533072 4.085602 UO2 7 - O 9.533072 6.809337 4.085602 UO2 7 - O 9.533072 9.533072 1.361868 UO2 7 - O 9.533072 9.533072 4.085602 UO2 7 - U 5.447470 5.447470 5.447470 UO2 8 - U 5.447470 8.171205 8.171205 UO2 8 - U 8.171205 5.447470 8.171205 UO2 8 - U 8.171205 8.171205 5.447470 UO2 8 - O 6.809337 6.809337 6.809337 UO2 8 - O 6.809337 6.809337 9.533072 UO2 8 - O 6.809337 9.533072 6.809337 UO2 8 - O 9.533072 6.809337 6.809337 UO2 8 - O 6.809337 9.533072 9.533072 UO2 8 - O 9.533072 6.809337 9.533072 UO2 8 - O 9.533072 9.533072 6.809337 UO2 8 - O 9.533072 9.533072 9.533072 UO2 8 - &END COORD + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE [K] 300.0 + TIMESTEP [fs] 0.5 + &END MD &PRINT - &TOPOLOGY_INFO - XYZ_INFO - &END + &CELL OFF + &EACH + MD 1 + &END EACH + &END CELL + &RESTART + ADD_LAST NUMERIC + BACKUP_COPIES 1 + SPLIT_RESTART_FILE + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY ON + &EACH + MD 5 + &END EACH + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS +&END MOTION + +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 1/0.129629 + C [eV*angstrom^6] 229.04 + R1 [angstrom] 1.17 + R2 [angstrom] 1.62 + R3 [angstrom] 2.84 + RCUT [angstrom] 5.2 + &END BUCK4RANGES + &WILLIAMS + A [eV] 844.41 + ATOMS O U + B [angstrom^-1] 1/0.425243 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +1.186267 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL + &SHELL U + CORE_CHARGE -2.84 + MASS_FRACTION 0.01 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE +6.84 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE replicated + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &PRINT + &GRID_INFORMATION OFF + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + MD 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + MD 1 + &END EACH + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + ABC 10.8949 10.8949 10.8949 + &END CELL + &COORD + U 0.000000 0.000000 0.000000 UO2 1 + U 0.000000 2.723735 2.723735 UO2 1 + U 2.723735 0.000000 2.723735 UO2 1 + U 2.723735 2.723735 0.000000 UO2 1 + O 1.361868 1.361868 1.361868 UO2 1 + O 1.361868 1.361868 4.085602 UO2 1 + O 1.361868 4.085602 1.361868 UO2 1 + O 4.085602 1.361868 1.361868 UO2 1 + O 1.361868 4.085602 4.085602 UO2 1 + O 4.085602 1.361868 4.085602 UO2 1 + O 4.085602 4.085602 1.361868 UO2 1 + O 4.085602 4.085602 4.085602 UO2 1 + U 0.000000 0.000000 5.447470 UO2 2 + U 0.000000 2.723735 8.171205 UO2 2 + U 2.723735 0.000000 8.171205 UO2 2 + U 2.723735 2.723735 5.447470 UO2 2 + O 1.361868 1.361868 6.809337 UO2 2 + O 1.361868 1.361868 9.533072 UO2 2 + O 1.361868 4.085602 6.809337 UO2 2 + O 4.085602 1.361868 6.809337 UO2 2 + O 1.361868 4.085602 9.533072 UO2 2 + O 4.085602 1.361868 9.533072 UO2 2 + O 4.085602 4.085602 6.809337 UO2 2 + O 4.085602 4.085602 9.533072 UO2 2 + U 0.000000 5.447470 0.000000 UO2 3 + U 0.000000 8.171205 2.723735 UO2 3 + U 2.723735 5.447470 2.723735 UO2 3 + U 2.723735 8.171205 0.000000 UO2 3 + O 1.361868 6.809337 1.361868 UO2 3 + O 1.361868 6.809337 4.085602 UO2 3 + O 1.361868 9.533072 1.361868 UO2 3 + O 4.085602 6.809337 1.361868 UO2 3 + O 1.361868 9.533072 4.085602 UO2 3 + O 4.085602 6.809337 4.085602 UO2 3 + O 4.085602 9.533072 1.361868 UO2 3 + O 4.085602 9.533072 4.085602 UO2 3 + U 0.000000 5.447470 5.447470 UO2 4 + U 0.000000 8.171205 8.171205 UO2 4 + U 2.723735 5.447470 8.171205 UO2 4 + U 2.723735 8.171205 5.447470 UO2 4 + O 1.361868 6.809337 6.809337 UO2 4 + O 1.361868 6.809337 9.533072 UO2 4 + O 1.361868 9.533072 6.809337 UO2 4 + O 4.085602 6.809337 6.809337 UO2 4 + O 1.361868 9.533072 9.533072 UO2 4 + O 4.085602 6.809337 9.533072 UO2 4 + O 4.085602 9.533072 6.809337 UO2 4 + O 4.085602 9.533072 9.533072 UO2 4 + U 5.447470 0.000000 0.000000 UO2 5 + U 5.447470 2.723735 2.723735 UO2 5 + U 8.171205 0.000000 2.723735 UO2 5 + U 8.171205 2.723735 0.000000 UO2 5 + O 6.809337 1.361868 1.361868 UO2 5 + O 6.809337 1.361868 4.085602 UO2 5 + O 6.809337 4.085602 1.361868 UO2 5 + O 9.533072 1.361868 1.361868 UO2 5 + O 6.809337 4.085602 4.085602 UO2 5 + O 9.533072 1.361868 4.085602 UO2 5 + O 9.533072 4.085602 1.361868 UO2 5 + O 9.533072 4.085602 4.085602 UO2 5 + U 5.447470 0.000000 5.447470 UO2 6 + U 5.447470 2.723735 8.171205 UO2 6 + U 8.171205 0.000000 8.171205 UO2 6 + U 8.171205 2.723735 5.447470 UO2 6 + O 6.809337 1.361868 6.809337 UO2 6 + O 6.809337 1.361868 9.533072 UO2 6 + O 6.809337 4.085602 6.809337 UO2 6 + O 9.533072 1.361868 6.809337 UO2 6 + O 6.809337 4.085602 9.533072 UO2 6 + O 9.533072 1.361868 9.533072 UO2 6 + O 9.533072 4.085602 6.809337 UO2 6 + O 9.533072 4.085602 9.533072 UO2 6 + U 5.447470 5.447470 0.000000 UO2 7 + U 5.447470 8.171205 2.723735 UO2 7 + U 8.171205 5.447470 2.723735 UO2 7 + U 8.171205 8.171205 0.000000 UO2 7 + O 6.809337 6.809337 1.361868 UO2 7 + O 6.809337 6.809337 4.085602 UO2 7 + O 6.809337 9.533072 1.361868 UO2 7 + O 9.533072 6.809337 1.361868 UO2 7 + O 6.809337 9.533072 4.085602 UO2 7 + O 9.533072 6.809337 4.085602 UO2 7 + O 9.533072 9.533072 1.361868 UO2 7 + O 9.533072 9.533072 4.085602 UO2 7 + U 5.447470 5.447470 5.447470 UO2 8 + U 5.447470 8.171205 8.171205 UO2 8 + U 8.171205 5.447470 8.171205 UO2 8 + U 8.171205 8.171205 5.447470 UO2 8 + O 6.809337 6.809337 6.809337 UO2 8 + O 6.809337 6.809337 9.533072 UO2 8 + O 6.809337 9.533072 6.809337 UO2 8 + O 9.533072 6.809337 6.809337 UO2 8 + O 6.809337 9.533072 9.533072 UO2 8 + O 9.533072 6.809337 9.533072 UO2 8 + O 9.533072 9.533072 6.809337 UO2 8 + O 9.533072 9.533072 9.533072 UO2 8 + &END COORD + &PRINT + &TOPOLOGY_INFO + XYZ_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-1.inp b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-1.inp index 90588ae648..ad4588ad00 100644 --- a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-1.inp +++ b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-1.inp @@ -1,234 +1,236 @@ &GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL medium PROJECT UO2-2x2x2-binary_restart-nve-npt - FLUSH_SHOULD_FLUSH - PRINT_LEVEL medium - RUN_TYPE md + RUN_TYPE md &END GLOBAL + &MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP [fs] 0.5 - TEMPERATURE [K] 300.0 - &END MD - &PRINT - &CELL OFF - &EACH - MD 1 - &END EACH - &END CELL - &RESTART - ADD_LAST NUMERIC - BACKUP_COPIES 1 - SPLIT_RESTART_FILE - &EACH - MD 5 - &END EACH - &END RESTART - &RESTART_HISTORY ON - &EACH - MD 5 - &END EACH - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM U - CHARGE +3.227252 - &END CHARGE - &CHARGE - ATOM O - CHARGE -1.613626 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 566.498 - B [angstrom^-1] 1/0.42056 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &PRINT - &GRID_INFORMATION OFF - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - MD 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - MD 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - ABC 10.8949 10.8949 10.8949 - &END CELL - &COORD - U 0.000000 0.000000 0.000000 UO2 1 - U 0.000000 2.723735 2.723735 UO2 1 - U 2.723735 0.000000 2.723735 UO2 1 - U 2.723735 2.723735 0.000000 UO2 1 - O 1.361868 1.361868 1.361868 UO2 1 - O 1.361868 1.361868 4.085602 UO2 1 - O 1.361868 4.085602 1.361868 UO2 1 - O 4.085602 1.361868 1.361868 UO2 1 - O 1.361868 4.085602 4.085602 UO2 1 - O 4.085602 1.361868 4.085602 UO2 1 - O 4.085602 4.085602 1.361868 UO2 1 - O 4.085602 4.085602 4.085602 UO2 1 - U 0.000000 0.000000 5.447470 UO2 2 - U 0.000000 2.723735 8.171205 UO2 2 - U 2.723735 0.000000 8.171205 UO2 2 - U 2.723735 2.723735 5.447470 UO2 2 - O 1.361868 1.361868 6.809337 UO2 2 - O 1.361868 1.361868 9.533072 UO2 2 - O 1.361868 4.085602 6.809337 UO2 2 - O 4.085602 1.361868 6.809337 UO2 2 - O 1.361868 4.085602 9.533072 UO2 2 - O 4.085602 1.361868 9.533072 UO2 2 - O 4.085602 4.085602 6.809337 UO2 2 - O 4.085602 4.085602 9.533072 UO2 2 - U 0.000000 5.447470 0.000000 UO2 3 - U 0.000000 8.171205 2.723735 UO2 3 - U 2.723735 5.447470 2.723735 UO2 3 - U 2.723735 8.171205 0.000000 UO2 3 - O 1.361868 6.809337 1.361868 UO2 3 - O 1.361868 6.809337 4.085602 UO2 3 - O 1.361868 9.533072 1.361868 UO2 3 - O 4.085602 6.809337 1.361868 UO2 3 - O 1.361868 9.533072 4.085602 UO2 3 - O 4.085602 6.809337 4.085602 UO2 3 - O 4.085602 9.533072 1.361868 UO2 3 - O 4.085602 9.533072 4.085602 UO2 3 - U 0.000000 5.447470 5.447470 UO2 4 - U 0.000000 8.171205 8.171205 UO2 4 - U 2.723735 5.447470 8.171205 UO2 4 - U 2.723735 8.171205 5.447470 UO2 4 - O 1.361868 6.809337 6.809337 UO2 4 - O 1.361868 6.809337 9.533072 UO2 4 - O 1.361868 9.533072 6.809337 UO2 4 - O 4.085602 6.809337 6.809337 UO2 4 - O 1.361868 9.533072 9.533072 UO2 4 - O 4.085602 6.809337 9.533072 UO2 4 - O 4.085602 9.533072 6.809337 UO2 4 - O 4.085602 9.533072 9.533072 UO2 4 - U 5.447470 0.000000 0.000000 UO2 5 - U 5.447470 2.723735 2.723735 UO2 5 - U 8.171205 0.000000 2.723735 UO2 5 - U 8.171205 2.723735 0.000000 UO2 5 - O 6.809337 1.361868 1.361868 UO2 5 - O 6.809337 1.361868 4.085602 UO2 5 - O 6.809337 4.085602 1.361868 UO2 5 - O 9.533072 1.361868 1.361868 UO2 5 - O 6.809337 4.085602 4.085602 UO2 5 - O 9.533072 1.361868 4.085602 UO2 5 - O 9.533072 4.085602 1.361868 UO2 5 - O 9.533072 4.085602 4.085602 UO2 5 - U 5.447470 0.000000 5.447470 UO2 6 - U 5.447470 2.723735 8.171205 UO2 6 - U 8.171205 0.000000 8.171205 UO2 6 - U 8.171205 2.723735 5.447470 UO2 6 - O 6.809337 1.361868 6.809337 UO2 6 - O 6.809337 1.361868 9.533072 UO2 6 - O 6.809337 4.085602 6.809337 UO2 6 - O 9.533072 1.361868 6.809337 UO2 6 - O 6.809337 4.085602 9.533072 UO2 6 - O 9.533072 1.361868 9.533072 UO2 6 - O 9.533072 4.085602 6.809337 UO2 6 - O 9.533072 4.085602 9.533072 UO2 6 - U 5.447470 5.447470 0.000000 UO2 7 - U 5.447470 8.171205 2.723735 UO2 7 - U 8.171205 5.447470 2.723735 UO2 7 - U 8.171205 8.171205 0.000000 UO2 7 - O 6.809337 6.809337 1.361868 UO2 7 - O 6.809337 6.809337 4.085602 UO2 7 - O 6.809337 9.533072 1.361868 UO2 7 - O 9.533072 6.809337 1.361868 UO2 7 - O 6.809337 9.533072 4.085602 UO2 7 - O 9.533072 6.809337 4.085602 UO2 7 - O 9.533072 9.533072 1.361868 UO2 7 - O 9.533072 9.533072 4.085602 UO2 7 - U 5.447470 5.447470 5.447470 UO2 8 - U 5.447470 8.171205 8.171205 UO2 8 - U 8.171205 5.447470 8.171205 UO2 8 - U 8.171205 8.171205 5.447470 UO2 8 - O 6.809337 6.809337 6.809337 UO2 8 - O 6.809337 6.809337 9.533072 UO2 8 - O 6.809337 9.533072 6.809337 UO2 8 - O 9.533072 6.809337 6.809337 UO2 8 - O 6.809337 9.533072 9.533072 UO2 8 - O 9.533072 6.809337 9.533072 UO2 8 - O 9.533072 9.533072 6.809337 UO2 8 - O 9.533072 9.533072 9.533072 UO2 8 - &END COORD + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE [K] 300.0 + TIMESTEP [fs] 0.5 + &END MD &PRINT - &TOPOLOGY_INFO - XYZ_INFO - &END + &CELL OFF + &EACH + MD 1 + &END EACH + &END CELL + &RESTART + ADD_LAST NUMERIC + BACKUP_COPIES 1 + SPLIT_RESTART_FILE + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY ON + &EACH + MD 5 + &END EACH + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS +&END MOTION + +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM U + CHARGE +3.227252 + &END CHARGE + &CHARGE + ATOM O + CHARGE -1.613626 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 11272.6 + ATOMS O O + B [angstrom^-1] 1/0.1363 + C [eV*angstrom^6] 134.0 + R1 [angstrom] 1.2 + R2 [angstrom] 2.1 + R3 [angstrom] 2.6 + RCUT [angstrom] 5.2 + &END BUCK4RANGES + &WILLIAMS + A [eV] 566.498 + ATOMS O U + B [angstrom^-1] 1/0.42056 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE replicated + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &PRINT + &GRID_INFORMATION OFF + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + MD 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + MD 1 + &END EACH + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + ABC 10.8949 10.8949 10.8949 + &END CELL + &COORD + U 0.000000 0.000000 0.000000 UO2 1 + U 0.000000 2.723735 2.723735 UO2 1 + U 2.723735 0.000000 2.723735 UO2 1 + U 2.723735 2.723735 0.000000 UO2 1 + O 1.361868 1.361868 1.361868 UO2 1 + O 1.361868 1.361868 4.085602 UO2 1 + O 1.361868 4.085602 1.361868 UO2 1 + O 4.085602 1.361868 1.361868 UO2 1 + O 1.361868 4.085602 4.085602 UO2 1 + O 4.085602 1.361868 4.085602 UO2 1 + O 4.085602 4.085602 1.361868 UO2 1 + O 4.085602 4.085602 4.085602 UO2 1 + U 0.000000 0.000000 5.447470 UO2 2 + U 0.000000 2.723735 8.171205 UO2 2 + U 2.723735 0.000000 8.171205 UO2 2 + U 2.723735 2.723735 5.447470 UO2 2 + O 1.361868 1.361868 6.809337 UO2 2 + O 1.361868 1.361868 9.533072 UO2 2 + O 1.361868 4.085602 6.809337 UO2 2 + O 4.085602 1.361868 6.809337 UO2 2 + O 1.361868 4.085602 9.533072 UO2 2 + O 4.085602 1.361868 9.533072 UO2 2 + O 4.085602 4.085602 6.809337 UO2 2 + O 4.085602 4.085602 9.533072 UO2 2 + U 0.000000 5.447470 0.000000 UO2 3 + U 0.000000 8.171205 2.723735 UO2 3 + U 2.723735 5.447470 2.723735 UO2 3 + U 2.723735 8.171205 0.000000 UO2 3 + O 1.361868 6.809337 1.361868 UO2 3 + O 1.361868 6.809337 4.085602 UO2 3 + O 1.361868 9.533072 1.361868 UO2 3 + O 4.085602 6.809337 1.361868 UO2 3 + O 1.361868 9.533072 4.085602 UO2 3 + O 4.085602 6.809337 4.085602 UO2 3 + O 4.085602 9.533072 1.361868 UO2 3 + O 4.085602 9.533072 4.085602 UO2 3 + U 0.000000 5.447470 5.447470 UO2 4 + U 0.000000 8.171205 8.171205 UO2 4 + U 2.723735 5.447470 8.171205 UO2 4 + U 2.723735 8.171205 5.447470 UO2 4 + O 1.361868 6.809337 6.809337 UO2 4 + O 1.361868 6.809337 9.533072 UO2 4 + O 1.361868 9.533072 6.809337 UO2 4 + O 4.085602 6.809337 6.809337 UO2 4 + O 1.361868 9.533072 9.533072 UO2 4 + O 4.085602 6.809337 9.533072 UO2 4 + O 4.085602 9.533072 6.809337 UO2 4 + O 4.085602 9.533072 9.533072 UO2 4 + U 5.447470 0.000000 0.000000 UO2 5 + U 5.447470 2.723735 2.723735 UO2 5 + U 8.171205 0.000000 2.723735 UO2 5 + U 8.171205 2.723735 0.000000 UO2 5 + O 6.809337 1.361868 1.361868 UO2 5 + O 6.809337 1.361868 4.085602 UO2 5 + O 6.809337 4.085602 1.361868 UO2 5 + O 9.533072 1.361868 1.361868 UO2 5 + O 6.809337 4.085602 4.085602 UO2 5 + O 9.533072 1.361868 4.085602 UO2 5 + O 9.533072 4.085602 1.361868 UO2 5 + O 9.533072 4.085602 4.085602 UO2 5 + U 5.447470 0.000000 5.447470 UO2 6 + U 5.447470 2.723735 8.171205 UO2 6 + U 8.171205 0.000000 8.171205 UO2 6 + U 8.171205 2.723735 5.447470 UO2 6 + O 6.809337 1.361868 6.809337 UO2 6 + O 6.809337 1.361868 9.533072 UO2 6 + O 6.809337 4.085602 6.809337 UO2 6 + O 9.533072 1.361868 6.809337 UO2 6 + O 6.809337 4.085602 9.533072 UO2 6 + O 9.533072 1.361868 9.533072 UO2 6 + O 9.533072 4.085602 6.809337 UO2 6 + O 9.533072 4.085602 9.533072 UO2 6 + U 5.447470 5.447470 0.000000 UO2 7 + U 5.447470 8.171205 2.723735 UO2 7 + U 8.171205 5.447470 2.723735 UO2 7 + U 8.171205 8.171205 0.000000 UO2 7 + O 6.809337 6.809337 1.361868 UO2 7 + O 6.809337 6.809337 4.085602 UO2 7 + O 6.809337 9.533072 1.361868 UO2 7 + O 9.533072 6.809337 1.361868 UO2 7 + O 6.809337 9.533072 4.085602 UO2 7 + O 9.533072 6.809337 4.085602 UO2 7 + O 9.533072 9.533072 1.361868 UO2 7 + O 9.533072 9.533072 4.085602 UO2 7 + U 5.447470 5.447470 5.447470 UO2 8 + U 5.447470 8.171205 8.171205 UO2 8 + U 8.171205 5.447470 8.171205 UO2 8 + U 8.171205 8.171205 5.447470 UO2 8 + O 6.809337 6.809337 6.809337 UO2 8 + O 6.809337 6.809337 9.533072 UO2 8 + O 6.809337 9.533072 6.809337 UO2 8 + O 9.533072 6.809337 6.809337 UO2 8 + O 6.809337 9.533072 9.533072 UO2 8 + O 9.533072 6.809337 9.533072 UO2 8 + O 9.533072 9.533072 6.809337 UO2 8 + O 9.533072 9.533072 9.533072 UO2 8 + &END COORD + &PRINT + &TOPOLOGY_INFO + XYZ_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-2.inp b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-2.inp index 609eceb52a..b2d1e956d9 100644 --- a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-2.inp +++ b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-2.inp @@ -1,249 +1,252 @@ #CPQA DEPENDS UO2-2x2x2-binary_restart-nve-npt-1.inp &GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL debug PROJECT UO2-2x2x2-binary_restart-nve-npt - FLUSH_SHOULD_FLUSH - PRINT_LEVEL debug - RUN_TYPE md + RUN_TYPE md &END GLOBAL + &EXT_RESTART - RESTART_FILE_NAME UO2-2x2x2-binary_restart-nve-npt-1.restart - BINARY_RESTART_FILE_NAME UO2-2x2x2-binary_restart-nve-npt-1.restart.bin + BINARY_RESTART_FILE_NAME UO2-2x2x2-binary_restart-nve-npt-1.restart.bin + RESTART_FILE_NAME UO2-2x2x2-binary_restart-nve-npt-1.restart &END EXT_RESTART + &MOTION - &MD - ENSEMBLE NPT_F - STEPS 10 - TIMESTEP [fs] 0.5 - TEMPERATURE [K] 300.0 - &BAROSTAT - PRESSURE [bar] 1.0 - TIMECON [fs] 100.0 - &END BAROSTAT - &THERMOSTAT - REGION MASSIVE - &NOSE - TIMECON [fs] 100.0 - &END NOSE - &END THERMOSTAT - &END MD - &PRINT - &CELL OFF - &EACH - MD 1 - &END EACH - &END CELL - &RESTART - ADD_LAST NUMERIC - BACKUP_COPIES 1 - SPLIT_RESTART_FILE - &EACH - MD 5 - &END EACH - &END RESTART - &RESTART_HISTORY ON - &EACH - MD 5 - &END EACH - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM U - CHARGE +3.227252 - &END CHARGE - &CHARGE - ATOM O - CHARGE -1.613626 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 566.498 - B [angstrom^-1] 1/0.42056 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &PRINT - &GRID_INFORMATION OFF - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - MD 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - MD 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - ABC 10.8949 10.8949 10.8949 - &END CELL - &COORD - U 0.000000 0.000000 0.000000 UO2 1 - U 0.000000 2.723735 2.723735 UO2 1 - U 2.723735 0.000000 2.723735 UO2 1 - U 2.723735 2.723735 0.000000 UO2 1 - O 1.361868 1.361868 1.361868 UO2 1 - O 1.361868 1.361868 4.085602 UO2 1 - O 1.361868 4.085602 1.361868 UO2 1 - O 4.085602 1.361868 1.361868 UO2 1 - O 1.361868 4.085602 4.085602 UO2 1 - O 4.085602 1.361868 4.085602 UO2 1 - O 4.085602 4.085602 1.361868 UO2 1 - O 4.085602 4.085602 4.085602 UO2 1 - U 0.000000 0.000000 5.447470 UO2 2 - U 0.000000 2.723735 8.171205 UO2 2 - U 2.723735 0.000000 8.171205 UO2 2 - U 2.723735 2.723735 5.447470 UO2 2 - O 1.361868 1.361868 6.809337 UO2 2 - O 1.361868 1.361868 9.533072 UO2 2 - O 1.361868 4.085602 6.809337 UO2 2 - O 4.085602 1.361868 6.809337 UO2 2 - O 1.361868 4.085602 9.533072 UO2 2 - O 4.085602 1.361868 9.533072 UO2 2 - O 4.085602 4.085602 6.809337 UO2 2 - O 4.085602 4.085602 9.533072 UO2 2 - U 0.000000 5.447470 0.000000 UO2 3 - U 0.000000 8.171205 2.723735 UO2 3 - U 2.723735 5.447470 2.723735 UO2 3 - U 2.723735 8.171205 0.000000 UO2 3 - O 1.361868 6.809337 1.361868 UO2 3 - O 1.361868 6.809337 4.085602 UO2 3 - O 1.361868 9.533072 1.361868 UO2 3 - O 4.085602 6.809337 1.361868 UO2 3 - O 1.361868 9.533072 4.085602 UO2 3 - O 4.085602 6.809337 4.085602 UO2 3 - O 4.085602 9.533072 1.361868 UO2 3 - O 4.085602 9.533072 4.085602 UO2 3 - U 0.000000 5.447470 5.447470 UO2 4 - U 0.000000 8.171205 8.171205 UO2 4 - U 2.723735 5.447470 8.171205 UO2 4 - U 2.723735 8.171205 5.447470 UO2 4 - O 1.361868 6.809337 6.809337 UO2 4 - O 1.361868 6.809337 9.533072 UO2 4 - O 1.361868 9.533072 6.809337 UO2 4 - O 4.085602 6.809337 6.809337 UO2 4 - O 1.361868 9.533072 9.533072 UO2 4 - O 4.085602 6.809337 9.533072 UO2 4 - O 4.085602 9.533072 6.809337 UO2 4 - O 4.085602 9.533072 9.533072 UO2 4 - U 5.447470 0.000000 0.000000 UO2 5 - U 5.447470 2.723735 2.723735 UO2 5 - U 8.171205 0.000000 2.723735 UO2 5 - U 8.171205 2.723735 0.000000 UO2 5 - O 6.809337 1.361868 1.361868 UO2 5 - O 6.809337 1.361868 4.085602 UO2 5 - O 6.809337 4.085602 1.361868 UO2 5 - O 9.533072 1.361868 1.361868 UO2 5 - O 6.809337 4.085602 4.085602 UO2 5 - O 9.533072 1.361868 4.085602 UO2 5 - O 9.533072 4.085602 1.361868 UO2 5 - O 9.533072 4.085602 4.085602 UO2 5 - U 5.447470 0.000000 5.447470 UO2 6 - U 5.447470 2.723735 8.171205 UO2 6 - U 8.171205 0.000000 8.171205 UO2 6 - U 8.171205 2.723735 5.447470 UO2 6 - O 6.809337 1.361868 6.809337 UO2 6 - O 6.809337 1.361868 9.533072 UO2 6 - O 6.809337 4.085602 6.809337 UO2 6 - O 9.533072 1.361868 6.809337 UO2 6 - O 6.809337 4.085602 9.533072 UO2 6 - O 9.533072 1.361868 9.533072 UO2 6 - O 9.533072 4.085602 6.809337 UO2 6 - O 9.533072 4.085602 9.533072 UO2 6 - U 5.447470 5.447470 0.000000 UO2 7 - U 5.447470 8.171205 2.723735 UO2 7 - U 8.171205 5.447470 2.723735 UO2 7 - U 8.171205 8.171205 0.000000 UO2 7 - O 6.809337 6.809337 1.361868 UO2 7 - O 6.809337 6.809337 4.085602 UO2 7 - O 6.809337 9.533072 1.361868 UO2 7 - O 9.533072 6.809337 1.361868 UO2 7 - O 6.809337 9.533072 4.085602 UO2 7 - O 9.533072 6.809337 4.085602 UO2 7 - O 9.533072 9.533072 1.361868 UO2 7 - O 9.533072 9.533072 4.085602 UO2 7 - U 5.447470 5.447470 5.447470 UO2 8 - U 5.447470 8.171205 8.171205 UO2 8 - U 8.171205 5.447470 8.171205 UO2 8 - U 8.171205 8.171205 5.447470 UO2 8 - O 6.809337 6.809337 6.809337 UO2 8 - O 6.809337 6.809337 9.533072 UO2 8 - O 6.809337 9.533072 6.809337 UO2 8 - O 9.533072 6.809337 6.809337 UO2 8 - O 6.809337 9.533072 9.533072 UO2 8 - O 9.533072 6.809337 9.533072 UO2 8 - O 9.533072 9.533072 6.809337 UO2 8 - O 9.533072 9.533072 9.533072 UO2 8 - &END COORD + &MD + ENSEMBLE NPT_F + STEPS 10 + TEMPERATURE [K] 300.0 + TIMESTEP [fs] 0.5 + &BAROSTAT + PRESSURE [bar] 1.0 + TIMECON [fs] 100.0 + &END BAROSTAT + &THERMOSTAT + REGION MASSIVE + &NOSE + TIMECON [fs] 100.0 + &END NOSE + &END THERMOSTAT + &END MD &PRINT - &TOPOLOGY_INFO - XYZ_INFO - &END + &CELL OFF + &EACH + MD 1 + &END EACH + &END CELL + &RESTART + ADD_LAST NUMERIC + BACKUP_COPIES 1 + SPLIT_RESTART_FILE + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY ON + &EACH + MD 5 + &END EACH + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS +&END MOTION + +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM U + CHARGE +3.227252 + &END CHARGE + &CHARGE + ATOM O + CHARGE -1.613626 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 11272.6 + ATOMS O O + B [angstrom^-1] 1/0.1363 + C [eV*angstrom^6] 134.0 + R1 [angstrom] 1.2 + R2 [angstrom] 2.1 + R3 [angstrom] 2.6 + RCUT [angstrom] 5.2 + &END BUCK4RANGES + &WILLIAMS + A [eV] 566.498 + ATOMS O U + B [angstrom^-1] 1/0.42056 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE replicated + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &PRINT + &GRID_INFORMATION OFF + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + MD 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + MD 1 + &END EACH + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + ABC 10.8949 10.8949 10.8949 + &END CELL + &COORD + U 0.000000 0.000000 0.000000 UO2 1 + U 0.000000 2.723735 2.723735 UO2 1 + U 2.723735 0.000000 2.723735 UO2 1 + U 2.723735 2.723735 0.000000 UO2 1 + O 1.361868 1.361868 1.361868 UO2 1 + O 1.361868 1.361868 4.085602 UO2 1 + O 1.361868 4.085602 1.361868 UO2 1 + O 4.085602 1.361868 1.361868 UO2 1 + O 1.361868 4.085602 4.085602 UO2 1 + O 4.085602 1.361868 4.085602 UO2 1 + O 4.085602 4.085602 1.361868 UO2 1 + O 4.085602 4.085602 4.085602 UO2 1 + U 0.000000 0.000000 5.447470 UO2 2 + U 0.000000 2.723735 8.171205 UO2 2 + U 2.723735 0.000000 8.171205 UO2 2 + U 2.723735 2.723735 5.447470 UO2 2 + O 1.361868 1.361868 6.809337 UO2 2 + O 1.361868 1.361868 9.533072 UO2 2 + O 1.361868 4.085602 6.809337 UO2 2 + O 4.085602 1.361868 6.809337 UO2 2 + O 1.361868 4.085602 9.533072 UO2 2 + O 4.085602 1.361868 9.533072 UO2 2 + O 4.085602 4.085602 6.809337 UO2 2 + O 4.085602 4.085602 9.533072 UO2 2 + U 0.000000 5.447470 0.000000 UO2 3 + U 0.000000 8.171205 2.723735 UO2 3 + U 2.723735 5.447470 2.723735 UO2 3 + U 2.723735 8.171205 0.000000 UO2 3 + O 1.361868 6.809337 1.361868 UO2 3 + O 1.361868 6.809337 4.085602 UO2 3 + O 1.361868 9.533072 1.361868 UO2 3 + O 4.085602 6.809337 1.361868 UO2 3 + O 1.361868 9.533072 4.085602 UO2 3 + O 4.085602 6.809337 4.085602 UO2 3 + O 4.085602 9.533072 1.361868 UO2 3 + O 4.085602 9.533072 4.085602 UO2 3 + U 0.000000 5.447470 5.447470 UO2 4 + U 0.000000 8.171205 8.171205 UO2 4 + U 2.723735 5.447470 8.171205 UO2 4 + U 2.723735 8.171205 5.447470 UO2 4 + O 1.361868 6.809337 6.809337 UO2 4 + O 1.361868 6.809337 9.533072 UO2 4 + O 1.361868 9.533072 6.809337 UO2 4 + O 4.085602 6.809337 6.809337 UO2 4 + O 1.361868 9.533072 9.533072 UO2 4 + O 4.085602 6.809337 9.533072 UO2 4 + O 4.085602 9.533072 6.809337 UO2 4 + O 4.085602 9.533072 9.533072 UO2 4 + U 5.447470 0.000000 0.000000 UO2 5 + U 5.447470 2.723735 2.723735 UO2 5 + U 8.171205 0.000000 2.723735 UO2 5 + U 8.171205 2.723735 0.000000 UO2 5 + O 6.809337 1.361868 1.361868 UO2 5 + O 6.809337 1.361868 4.085602 UO2 5 + O 6.809337 4.085602 1.361868 UO2 5 + O 9.533072 1.361868 1.361868 UO2 5 + O 6.809337 4.085602 4.085602 UO2 5 + O 9.533072 1.361868 4.085602 UO2 5 + O 9.533072 4.085602 1.361868 UO2 5 + O 9.533072 4.085602 4.085602 UO2 5 + U 5.447470 0.000000 5.447470 UO2 6 + U 5.447470 2.723735 8.171205 UO2 6 + U 8.171205 0.000000 8.171205 UO2 6 + U 8.171205 2.723735 5.447470 UO2 6 + O 6.809337 1.361868 6.809337 UO2 6 + O 6.809337 1.361868 9.533072 UO2 6 + O 6.809337 4.085602 6.809337 UO2 6 + O 9.533072 1.361868 6.809337 UO2 6 + O 6.809337 4.085602 9.533072 UO2 6 + O 9.533072 1.361868 9.533072 UO2 6 + O 9.533072 4.085602 6.809337 UO2 6 + O 9.533072 4.085602 9.533072 UO2 6 + U 5.447470 5.447470 0.000000 UO2 7 + U 5.447470 8.171205 2.723735 UO2 7 + U 8.171205 5.447470 2.723735 UO2 7 + U 8.171205 8.171205 0.000000 UO2 7 + O 6.809337 6.809337 1.361868 UO2 7 + O 6.809337 6.809337 4.085602 UO2 7 + O 6.809337 9.533072 1.361868 UO2 7 + O 9.533072 6.809337 1.361868 UO2 7 + O 6.809337 9.533072 4.085602 UO2 7 + O 9.533072 6.809337 4.085602 UO2 7 + O 9.533072 9.533072 1.361868 UO2 7 + O 9.533072 9.533072 4.085602 UO2 7 + U 5.447470 5.447470 5.447470 UO2 8 + U 5.447470 8.171205 8.171205 UO2 8 + U 8.171205 5.447470 8.171205 UO2 8 + U 8.171205 8.171205 5.447470 UO2 8 + O 6.809337 6.809337 6.809337 UO2 8 + O 6.809337 6.809337 9.533072 UO2 8 + O 6.809337 9.533072 6.809337 UO2 8 + O 9.533072 6.809337 6.809337 UO2 8 + O 6.809337 9.533072 9.533072 UO2 8 + O 9.533072 6.809337 9.533072 UO2 8 + O 9.533072 9.533072 6.809337 UO2 8 + O 9.533072 9.533072 9.533072 UO2 8 + &END COORD + &PRINT + &TOPOLOGY_INFO + XYZ_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-cs-1.inp b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-cs-1.inp index c62b9af19d..9bb5a07e99 100644 --- a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-cs-1.inp +++ b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-cs-1.inp @@ -1,240 +1,242 @@ &GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL medium PROJECT UO2-2x2x2-binary_restart-nve-npt-cs - FLUSH_SHOULD_FLUSH - PRINT_LEVEL medium - RUN_TYPE md + RUN_TYPE md &END GLOBAL + &MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP [fs] 0.5 - TEMPERATURE [K] 300.0 - &END MD - &PRINT - &CELL OFF - &EACH - MD 1 - &END EACH - &END CELL - &RESTART - ADD_LAST NUMERIC - BACKUP_COPIES 1 - SPLIT_RESTART_FILE - &EACH - MD 5 - &END EACH - &END RESTART - &RESTART_HISTORY ON - &EACH - MD 5 - &END EACH - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &SHELL O - CORE_CHARGE +1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 70.824 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &SHELL U - CORE_CHARGE -2.84 - SHELL_CHARGE +6.84 - MASS_FRACTION 0.01 - SPRING [eV*angstrom^-2] 171.556 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 20908.03 - B [angstrom^-1] 1/0.129629 - C [eV*angstrom^6] 229.04 - R1 [angstrom] 1.17 - R2 [angstrom] 1.62 - R3 [angstrom] 2.84 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 844.41 - B [angstrom^-1] 1/0.425243 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &PRINT - &GRID_INFORMATION OFF - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - MD 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - MD 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - ABC 10.8949 10.8949 10.8949 - &END CELL - &COORD - U 0.000000 0.000000 0.000000 UO2 1 - U 0.000000 2.723735 2.723735 UO2 1 - U 2.723735 0.000000 2.723735 UO2 1 - U 2.723735 2.723735 0.000000 UO2 1 - O 1.361868 1.361868 1.361868 UO2 1 - O 1.361868 1.361868 4.085602 UO2 1 - O 1.361868 4.085602 1.361868 UO2 1 - O 4.085602 1.361868 1.361868 UO2 1 - O 1.361868 4.085602 4.085602 UO2 1 - O 4.085602 1.361868 4.085602 UO2 1 - O 4.085602 4.085602 1.361868 UO2 1 - O 4.085602 4.085602 4.085602 UO2 1 - U 0.000000 0.000000 5.447470 UO2 2 - U 0.000000 2.723735 8.171205 UO2 2 - U 2.723735 0.000000 8.171205 UO2 2 - U 2.723735 2.723735 5.447470 UO2 2 - O 1.361868 1.361868 6.809337 UO2 2 - O 1.361868 1.361868 9.533072 UO2 2 - O 1.361868 4.085602 6.809337 UO2 2 - O 4.085602 1.361868 6.809337 UO2 2 - O 1.361868 4.085602 9.533072 UO2 2 - O 4.085602 1.361868 9.533072 UO2 2 - O 4.085602 4.085602 6.809337 UO2 2 - O 4.085602 4.085602 9.533072 UO2 2 - U 0.000000 5.447470 0.000000 UO2 3 - U 0.000000 8.171205 2.723735 UO2 3 - U 2.723735 5.447470 2.723735 UO2 3 - U 2.723735 8.171205 0.000000 UO2 3 - O 1.361868 6.809337 1.361868 UO2 3 - O 1.361868 6.809337 4.085602 UO2 3 - O 1.361868 9.533072 1.361868 UO2 3 - O 4.085602 6.809337 1.361868 UO2 3 - O 1.361868 9.533072 4.085602 UO2 3 - O 4.085602 6.809337 4.085602 UO2 3 - O 4.085602 9.533072 1.361868 UO2 3 - O 4.085602 9.533072 4.085602 UO2 3 - U 0.000000 5.447470 5.447470 UO2 4 - U 0.000000 8.171205 8.171205 UO2 4 - U 2.723735 5.447470 8.171205 UO2 4 - U 2.723735 8.171205 5.447470 UO2 4 - O 1.361868 6.809337 6.809337 UO2 4 - O 1.361868 6.809337 9.533072 UO2 4 - O 1.361868 9.533072 6.809337 UO2 4 - O 4.085602 6.809337 6.809337 UO2 4 - O 1.361868 9.533072 9.533072 UO2 4 - O 4.085602 6.809337 9.533072 UO2 4 - O 4.085602 9.533072 6.809337 UO2 4 - O 4.085602 9.533072 9.533072 UO2 4 - U 5.447470 0.000000 0.000000 UO2 5 - U 5.447470 2.723735 2.723735 UO2 5 - U 8.171205 0.000000 2.723735 UO2 5 - U 8.171205 2.723735 0.000000 UO2 5 - O 6.809337 1.361868 1.361868 UO2 5 - O 6.809337 1.361868 4.085602 UO2 5 - O 6.809337 4.085602 1.361868 UO2 5 - O 9.533072 1.361868 1.361868 UO2 5 - O 6.809337 4.085602 4.085602 UO2 5 - O 9.533072 1.361868 4.085602 UO2 5 - O 9.533072 4.085602 1.361868 UO2 5 - O 9.533072 4.085602 4.085602 UO2 5 - U 5.447470 0.000000 5.447470 UO2 6 - U 5.447470 2.723735 8.171205 UO2 6 - U 8.171205 0.000000 8.171205 UO2 6 - U 8.171205 2.723735 5.447470 UO2 6 - O 6.809337 1.361868 6.809337 UO2 6 - O 6.809337 1.361868 9.533072 UO2 6 - O 6.809337 4.085602 6.809337 UO2 6 - O 9.533072 1.361868 6.809337 UO2 6 - O 6.809337 4.085602 9.533072 UO2 6 - O 9.533072 1.361868 9.533072 UO2 6 - O 9.533072 4.085602 6.809337 UO2 6 - O 9.533072 4.085602 9.533072 UO2 6 - U 5.447470 5.447470 0.000000 UO2 7 - U 5.447470 8.171205 2.723735 UO2 7 - U 8.171205 5.447470 2.723735 UO2 7 - U 8.171205 8.171205 0.000000 UO2 7 - O 6.809337 6.809337 1.361868 UO2 7 - O 6.809337 6.809337 4.085602 UO2 7 - O 6.809337 9.533072 1.361868 UO2 7 - O 9.533072 6.809337 1.361868 UO2 7 - O 6.809337 9.533072 4.085602 UO2 7 - O 9.533072 6.809337 4.085602 UO2 7 - O 9.533072 9.533072 1.361868 UO2 7 - O 9.533072 9.533072 4.085602 UO2 7 - U 5.447470 5.447470 5.447470 UO2 8 - U 5.447470 8.171205 8.171205 UO2 8 - U 8.171205 5.447470 8.171205 UO2 8 - U 8.171205 8.171205 5.447470 UO2 8 - O 6.809337 6.809337 6.809337 UO2 8 - O 6.809337 6.809337 9.533072 UO2 8 - O 6.809337 9.533072 6.809337 UO2 8 - O 9.533072 6.809337 6.809337 UO2 8 - O 6.809337 9.533072 9.533072 UO2 8 - O 9.533072 6.809337 9.533072 UO2 8 - O 9.533072 9.533072 6.809337 UO2 8 - O 9.533072 9.533072 9.533072 UO2 8 - &END COORD + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE [K] 300.0 + TIMESTEP [fs] 0.5 + &END MD &PRINT - &TOPOLOGY_INFO - XYZ_INFO - &END + &CELL OFF + &EACH + MD 1 + &END EACH + &END CELL + &RESTART + ADD_LAST NUMERIC + BACKUP_COPIES 1 + SPLIT_RESTART_FILE + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY ON + &EACH + MD 5 + &END EACH + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS +&END MOTION + +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 1/0.129629 + C [eV*angstrom^6] 229.04 + R1 [angstrom] 1.17 + R2 [angstrom] 1.62 + R3 [angstrom] 2.84 + RCUT [angstrom] 5.2 + &END BUCK4RANGES + &WILLIAMS + A [eV] 844.41 + ATOMS O U + B [angstrom^-1] 1/0.425243 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +1.186267 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL + &SHELL U + CORE_CHARGE -2.84 + MASS_FRACTION 0.01 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE +6.84 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE replicated + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &PRINT + &GRID_INFORMATION OFF + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + MD 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + MD 1 + &END EACH + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + ABC 10.8949 10.8949 10.8949 + &END CELL + &COORD + U 0.000000 0.000000 0.000000 UO2 1 + U 0.000000 2.723735 2.723735 UO2 1 + U 2.723735 0.000000 2.723735 UO2 1 + U 2.723735 2.723735 0.000000 UO2 1 + O 1.361868 1.361868 1.361868 UO2 1 + O 1.361868 1.361868 4.085602 UO2 1 + O 1.361868 4.085602 1.361868 UO2 1 + O 4.085602 1.361868 1.361868 UO2 1 + O 1.361868 4.085602 4.085602 UO2 1 + O 4.085602 1.361868 4.085602 UO2 1 + O 4.085602 4.085602 1.361868 UO2 1 + O 4.085602 4.085602 4.085602 UO2 1 + U 0.000000 0.000000 5.447470 UO2 2 + U 0.000000 2.723735 8.171205 UO2 2 + U 2.723735 0.000000 8.171205 UO2 2 + U 2.723735 2.723735 5.447470 UO2 2 + O 1.361868 1.361868 6.809337 UO2 2 + O 1.361868 1.361868 9.533072 UO2 2 + O 1.361868 4.085602 6.809337 UO2 2 + O 4.085602 1.361868 6.809337 UO2 2 + O 1.361868 4.085602 9.533072 UO2 2 + O 4.085602 1.361868 9.533072 UO2 2 + O 4.085602 4.085602 6.809337 UO2 2 + O 4.085602 4.085602 9.533072 UO2 2 + U 0.000000 5.447470 0.000000 UO2 3 + U 0.000000 8.171205 2.723735 UO2 3 + U 2.723735 5.447470 2.723735 UO2 3 + U 2.723735 8.171205 0.000000 UO2 3 + O 1.361868 6.809337 1.361868 UO2 3 + O 1.361868 6.809337 4.085602 UO2 3 + O 1.361868 9.533072 1.361868 UO2 3 + O 4.085602 6.809337 1.361868 UO2 3 + O 1.361868 9.533072 4.085602 UO2 3 + O 4.085602 6.809337 4.085602 UO2 3 + O 4.085602 9.533072 1.361868 UO2 3 + O 4.085602 9.533072 4.085602 UO2 3 + U 0.000000 5.447470 5.447470 UO2 4 + U 0.000000 8.171205 8.171205 UO2 4 + U 2.723735 5.447470 8.171205 UO2 4 + U 2.723735 8.171205 5.447470 UO2 4 + O 1.361868 6.809337 6.809337 UO2 4 + O 1.361868 6.809337 9.533072 UO2 4 + O 1.361868 9.533072 6.809337 UO2 4 + O 4.085602 6.809337 6.809337 UO2 4 + O 1.361868 9.533072 9.533072 UO2 4 + O 4.085602 6.809337 9.533072 UO2 4 + O 4.085602 9.533072 6.809337 UO2 4 + O 4.085602 9.533072 9.533072 UO2 4 + U 5.447470 0.000000 0.000000 UO2 5 + U 5.447470 2.723735 2.723735 UO2 5 + U 8.171205 0.000000 2.723735 UO2 5 + U 8.171205 2.723735 0.000000 UO2 5 + O 6.809337 1.361868 1.361868 UO2 5 + O 6.809337 1.361868 4.085602 UO2 5 + O 6.809337 4.085602 1.361868 UO2 5 + O 9.533072 1.361868 1.361868 UO2 5 + O 6.809337 4.085602 4.085602 UO2 5 + O 9.533072 1.361868 4.085602 UO2 5 + O 9.533072 4.085602 1.361868 UO2 5 + O 9.533072 4.085602 4.085602 UO2 5 + U 5.447470 0.000000 5.447470 UO2 6 + U 5.447470 2.723735 8.171205 UO2 6 + U 8.171205 0.000000 8.171205 UO2 6 + U 8.171205 2.723735 5.447470 UO2 6 + O 6.809337 1.361868 6.809337 UO2 6 + O 6.809337 1.361868 9.533072 UO2 6 + O 6.809337 4.085602 6.809337 UO2 6 + O 9.533072 1.361868 6.809337 UO2 6 + O 6.809337 4.085602 9.533072 UO2 6 + O 9.533072 1.361868 9.533072 UO2 6 + O 9.533072 4.085602 6.809337 UO2 6 + O 9.533072 4.085602 9.533072 UO2 6 + U 5.447470 5.447470 0.000000 UO2 7 + U 5.447470 8.171205 2.723735 UO2 7 + U 8.171205 5.447470 2.723735 UO2 7 + U 8.171205 8.171205 0.000000 UO2 7 + O 6.809337 6.809337 1.361868 UO2 7 + O 6.809337 6.809337 4.085602 UO2 7 + O 6.809337 9.533072 1.361868 UO2 7 + O 9.533072 6.809337 1.361868 UO2 7 + O 6.809337 9.533072 4.085602 UO2 7 + O 9.533072 6.809337 4.085602 UO2 7 + O 9.533072 9.533072 1.361868 UO2 7 + O 9.533072 9.533072 4.085602 UO2 7 + U 5.447470 5.447470 5.447470 UO2 8 + U 5.447470 8.171205 8.171205 UO2 8 + U 8.171205 5.447470 8.171205 UO2 8 + U 8.171205 8.171205 5.447470 UO2 8 + O 6.809337 6.809337 6.809337 UO2 8 + O 6.809337 6.809337 9.533072 UO2 8 + O 6.809337 9.533072 6.809337 UO2 8 + O 9.533072 6.809337 6.809337 UO2 8 + O 6.809337 9.533072 9.533072 UO2 8 + O 9.533072 6.809337 9.533072 UO2 8 + O 9.533072 9.533072 6.809337 UO2 8 + O 9.533072 9.533072 9.533072 UO2 8 + &END COORD + &PRINT + &TOPOLOGY_INFO + XYZ_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-cs-2.inp b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-cs-2.inp index d57a43fa5a..7115b576e5 100644 --- a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-cs-2.inp +++ b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-cs-2.inp @@ -1,255 +1,258 @@ #CPQA DEPENDS UO2-2x2x2-binary_restart-nve-npt-cs-1.inp &GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL debug PROJECT UO2-2x2x2-binary_restart-nve-npt-cs - FLUSH_SHOULD_FLUSH - PRINT_LEVEL debug - RUN_TYPE md + RUN_TYPE md &END GLOBAL + &EXT_RESTART - RESTART_FILE_NAME UO2-2x2x2-binary_restart-nve-npt-cs-1.restart - BINARY_RESTART_FILE_NAME UO2-2x2x2-binary_restart-nve-npt-cs-1.restart.bin + BINARY_RESTART_FILE_NAME UO2-2x2x2-binary_restart-nve-npt-cs-1.restart.bin + RESTART_FILE_NAME UO2-2x2x2-binary_restart-nve-npt-cs-1.restart &END EXT_RESTART + &MOTION - &MD - ENSEMBLE NPT_F - STEPS 10 - TIMESTEP [fs] 0.5 - TEMPERATURE [K] 300.0 - &BAROSTAT - PRESSURE [bar] 1.0 - TIMECON [fs] 100.0 - &END BAROSTAT - &THERMOSTAT - REGION MASSIVE - &NOSE - TIMECON [fs] 100.0 - &END NOSE - &END THERMOSTAT - &END MD - &PRINT - &CELL OFF - &EACH - MD 1 - &END EACH - &END CELL - &RESTART - ADD_LAST NUMERIC - BACKUP_COPIES 1 - SPLIT_RESTART_FILE - &EACH - MD 5 - &END EACH - &END RESTART - &RESTART_HISTORY ON - &EACH - MD 5 - &END EACH - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &SHELL O - CORE_CHARGE +1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 70.824 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &SHELL U - CORE_CHARGE -2.84 - SHELL_CHARGE +6.84 - MASS_FRACTION 0.01 - SPRING [eV*angstrom^-2] 171.556 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 20908.03 - B [angstrom^-1] 1/0.129629 - C [eV*angstrom^6] 229.04 - R1 [angstrom] 1.17 - R2 [angstrom] 1.62 - R3 [angstrom] 2.84 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 844.41 - B [angstrom^-1] 1/0.425243 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &PRINT - &GRID_INFORMATION OFF - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - MD 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - MD 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - ABC 10.8949 10.8949 10.8949 - &END CELL - &COORD - U 0.000000 0.000000 0.000000 UO2 1 - U 0.000000 2.723735 2.723735 UO2 1 - U 2.723735 0.000000 2.723735 UO2 1 - U 2.723735 2.723735 0.000000 UO2 1 - O 1.361868 1.361868 1.361868 UO2 1 - O 1.361868 1.361868 4.085602 UO2 1 - O 1.361868 4.085602 1.361868 UO2 1 - O 4.085602 1.361868 1.361868 UO2 1 - O 1.361868 4.085602 4.085602 UO2 1 - O 4.085602 1.361868 4.085602 UO2 1 - O 4.085602 4.085602 1.361868 UO2 1 - O 4.085602 4.085602 4.085602 UO2 1 - U 0.000000 0.000000 5.447470 UO2 2 - U 0.000000 2.723735 8.171205 UO2 2 - U 2.723735 0.000000 8.171205 UO2 2 - U 2.723735 2.723735 5.447470 UO2 2 - O 1.361868 1.361868 6.809337 UO2 2 - O 1.361868 1.361868 9.533072 UO2 2 - O 1.361868 4.085602 6.809337 UO2 2 - O 4.085602 1.361868 6.809337 UO2 2 - O 1.361868 4.085602 9.533072 UO2 2 - O 4.085602 1.361868 9.533072 UO2 2 - O 4.085602 4.085602 6.809337 UO2 2 - O 4.085602 4.085602 9.533072 UO2 2 - U 0.000000 5.447470 0.000000 UO2 3 - U 0.000000 8.171205 2.723735 UO2 3 - U 2.723735 5.447470 2.723735 UO2 3 - U 2.723735 8.171205 0.000000 UO2 3 - O 1.361868 6.809337 1.361868 UO2 3 - O 1.361868 6.809337 4.085602 UO2 3 - O 1.361868 9.533072 1.361868 UO2 3 - O 4.085602 6.809337 1.361868 UO2 3 - O 1.361868 9.533072 4.085602 UO2 3 - O 4.085602 6.809337 4.085602 UO2 3 - O 4.085602 9.533072 1.361868 UO2 3 - O 4.085602 9.533072 4.085602 UO2 3 - U 0.000000 5.447470 5.447470 UO2 4 - U 0.000000 8.171205 8.171205 UO2 4 - U 2.723735 5.447470 8.171205 UO2 4 - U 2.723735 8.171205 5.447470 UO2 4 - O 1.361868 6.809337 6.809337 UO2 4 - O 1.361868 6.809337 9.533072 UO2 4 - O 1.361868 9.533072 6.809337 UO2 4 - O 4.085602 6.809337 6.809337 UO2 4 - O 1.361868 9.533072 9.533072 UO2 4 - O 4.085602 6.809337 9.533072 UO2 4 - O 4.085602 9.533072 6.809337 UO2 4 - O 4.085602 9.533072 9.533072 UO2 4 - U 5.447470 0.000000 0.000000 UO2 5 - U 5.447470 2.723735 2.723735 UO2 5 - U 8.171205 0.000000 2.723735 UO2 5 - U 8.171205 2.723735 0.000000 UO2 5 - O 6.809337 1.361868 1.361868 UO2 5 - O 6.809337 1.361868 4.085602 UO2 5 - O 6.809337 4.085602 1.361868 UO2 5 - O 9.533072 1.361868 1.361868 UO2 5 - O 6.809337 4.085602 4.085602 UO2 5 - O 9.533072 1.361868 4.085602 UO2 5 - O 9.533072 4.085602 1.361868 UO2 5 - O 9.533072 4.085602 4.085602 UO2 5 - U 5.447470 0.000000 5.447470 UO2 6 - U 5.447470 2.723735 8.171205 UO2 6 - U 8.171205 0.000000 8.171205 UO2 6 - U 8.171205 2.723735 5.447470 UO2 6 - O 6.809337 1.361868 6.809337 UO2 6 - O 6.809337 1.361868 9.533072 UO2 6 - O 6.809337 4.085602 6.809337 UO2 6 - O 9.533072 1.361868 6.809337 UO2 6 - O 6.809337 4.085602 9.533072 UO2 6 - O 9.533072 1.361868 9.533072 UO2 6 - O 9.533072 4.085602 6.809337 UO2 6 - O 9.533072 4.085602 9.533072 UO2 6 - U 5.447470 5.447470 0.000000 UO2 7 - U 5.447470 8.171205 2.723735 UO2 7 - U 8.171205 5.447470 2.723735 UO2 7 - U 8.171205 8.171205 0.000000 UO2 7 - O 6.809337 6.809337 1.361868 UO2 7 - O 6.809337 6.809337 4.085602 UO2 7 - O 6.809337 9.533072 1.361868 UO2 7 - O 9.533072 6.809337 1.361868 UO2 7 - O 6.809337 9.533072 4.085602 UO2 7 - O 9.533072 6.809337 4.085602 UO2 7 - O 9.533072 9.533072 1.361868 UO2 7 - O 9.533072 9.533072 4.085602 UO2 7 - U 5.447470 5.447470 5.447470 UO2 8 - U 5.447470 8.171205 8.171205 UO2 8 - U 8.171205 5.447470 8.171205 UO2 8 - U 8.171205 8.171205 5.447470 UO2 8 - O 6.809337 6.809337 6.809337 UO2 8 - O 6.809337 6.809337 9.533072 UO2 8 - O 6.809337 9.533072 6.809337 UO2 8 - O 9.533072 6.809337 6.809337 UO2 8 - O 6.809337 9.533072 9.533072 UO2 8 - O 9.533072 6.809337 9.533072 UO2 8 - O 9.533072 9.533072 6.809337 UO2 8 - O 9.533072 9.533072 9.533072 UO2 8 - &END COORD + &MD + ENSEMBLE NPT_F + STEPS 10 + TEMPERATURE [K] 300.0 + TIMESTEP [fs] 0.5 + &BAROSTAT + PRESSURE [bar] 1.0 + TIMECON [fs] 100.0 + &END BAROSTAT + &THERMOSTAT + REGION MASSIVE + &NOSE + TIMECON [fs] 100.0 + &END NOSE + &END THERMOSTAT + &END MD &PRINT - &TOPOLOGY_INFO - XYZ_INFO - &END + &CELL OFF + &EACH + MD 1 + &END EACH + &END CELL + &RESTART + ADD_LAST NUMERIC + BACKUP_COPIES 1 + SPLIT_RESTART_FILE + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY ON + &EACH + MD 5 + &END EACH + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS +&END MOTION + +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 1/0.129629 + C [eV*angstrom^6] 229.04 + R1 [angstrom] 1.17 + R2 [angstrom] 1.62 + R3 [angstrom] 2.84 + RCUT [angstrom] 5.2 + &END BUCK4RANGES + &WILLIAMS + A [eV] 844.41 + ATOMS O U + B [angstrom^-1] 1/0.425243 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +1.186267 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL + &SHELL U + CORE_CHARGE -2.84 + MASS_FRACTION 0.01 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE +6.84 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE replicated + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &PRINT + &GRID_INFORMATION OFF + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + MD 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + MD 1 + &END EACH + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + ABC 10.8949 10.8949 10.8949 + &END CELL + &COORD + U 0.000000 0.000000 0.000000 UO2 1 + U 0.000000 2.723735 2.723735 UO2 1 + U 2.723735 0.000000 2.723735 UO2 1 + U 2.723735 2.723735 0.000000 UO2 1 + O 1.361868 1.361868 1.361868 UO2 1 + O 1.361868 1.361868 4.085602 UO2 1 + O 1.361868 4.085602 1.361868 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GLOBAL + &MOTION - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP [fs] 0.5 - TEMPERATURE [K] 300.0 - &THERMOSTAT - REGION MASSIVE - &NOSE - &END NOSE - &END THERMOSTAT - &END MD - &PRINT - &CELL OFF - &EACH - MD 1 - &END EACH - &END CELL - &RESTART - ADD_LAST NUMERIC - BACKUP_COPIES 1 - SPLIT_RESTART_FILE - &EACH - MD 5 - &END EACH - &END RESTART - &RESTART_HISTORY ON - &EACH - MD 5 - &END EACH - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM U - CHARGE +3.227252 - &END CHARGE - &CHARGE - ATOM O - CHARGE -1.613626 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - 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MM &PRINT - &TOPOLOGY_INFO - XYZ_INFO - &END + &PROGRAM_RUN_INFO + &EACH + MD 1 + &END EACH + &END PROGRAM_RUN_INFO &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + ABC 10.8949 10.8949 10.8949 + &END CELL + &COORD + U 0.000000 0.000000 0.000000 UO2 1 + U 0.000000 2.723735 2.723735 UO2 1 + U 2.723735 0.000000 2.723735 UO2 1 + U 2.723735 2.723735 0.000000 UO2 1 + O 1.361868 1.361868 1.361868 UO2 1 + O 1.361868 1.361868 4.085602 UO2 1 + O 1.361868 4.085602 1.361868 UO2 1 + O 4.085602 1.361868 1.361868 UO2 1 + O 1.361868 4.085602 4.085602 UO2 1 + O 4.085602 1.361868 4.085602 UO2 1 + O 4.085602 4.085602 1.361868 UO2 1 + O 4.085602 4.085602 4.085602 UO2 1 + U 0.000000 0.000000 5.447470 UO2 2 + U 0.000000 2.723735 8.171205 UO2 2 + U 2.723735 0.000000 8.171205 UO2 2 + U 2.723735 2.723735 5.447470 UO2 2 + O 1.361868 1.361868 6.809337 UO2 2 + O 1.361868 1.361868 9.533072 UO2 2 + O 1.361868 4.085602 6.809337 UO2 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+ O 4.085602 9.533072 6.809337 UO2 4 + O 4.085602 9.533072 9.533072 UO2 4 + U 5.447470 0.000000 0.000000 UO2 5 + U 5.447470 2.723735 2.723735 UO2 5 + U 8.171205 0.000000 2.723735 UO2 5 + U 8.171205 2.723735 0.000000 UO2 5 + O 6.809337 1.361868 1.361868 UO2 5 + O 6.809337 1.361868 4.085602 UO2 5 + O 6.809337 4.085602 1.361868 UO2 5 + O 9.533072 1.361868 1.361868 UO2 5 + O 6.809337 4.085602 4.085602 UO2 5 + O 9.533072 1.361868 4.085602 UO2 5 + O 9.533072 4.085602 1.361868 UO2 5 + O 9.533072 4.085602 4.085602 UO2 5 + U 5.447470 0.000000 5.447470 UO2 6 + U 5.447470 2.723735 8.171205 UO2 6 + U 8.171205 0.000000 8.171205 UO2 6 + U 8.171205 2.723735 5.447470 UO2 6 + O 6.809337 1.361868 6.809337 UO2 6 + O 6.809337 1.361868 9.533072 UO2 6 + O 6.809337 4.085602 6.809337 UO2 6 + O 9.533072 1.361868 6.809337 UO2 6 + O 6.809337 4.085602 9.533072 UO2 6 + O 9.533072 1.361868 9.533072 UO2 6 + O 9.533072 4.085602 6.809337 UO2 6 + O 9.533072 4.085602 9.533072 UO2 6 + U 5.447470 5.447470 0.000000 UO2 7 + U 5.447470 8.171205 2.723735 UO2 7 + U 8.171205 5.447470 2.723735 UO2 7 + U 8.171205 8.171205 0.000000 UO2 7 + O 6.809337 6.809337 1.361868 UO2 7 + O 6.809337 6.809337 4.085602 UO2 7 + O 6.809337 9.533072 1.361868 UO2 7 + O 9.533072 6.809337 1.361868 UO2 7 + O 6.809337 9.533072 4.085602 UO2 7 + O 9.533072 6.809337 4.085602 UO2 7 + O 9.533072 9.533072 1.361868 UO2 7 + O 9.533072 9.533072 4.085602 UO2 7 + U 5.447470 5.447470 5.447470 UO2 8 + U 5.447470 8.171205 8.171205 UO2 8 + U 8.171205 5.447470 8.171205 UO2 8 + U 8.171205 8.171205 5.447470 UO2 8 + O 6.809337 6.809337 6.809337 UO2 8 + O 6.809337 6.809337 9.533072 UO2 8 + O 6.809337 9.533072 6.809337 UO2 8 + O 9.533072 6.809337 6.809337 UO2 8 + O 6.809337 9.533072 9.533072 UO2 8 + O 9.533072 6.809337 9.533072 UO2 8 + O 9.533072 9.533072 6.809337 UO2 8 + O 9.533072 9.533072 9.533072 UO2 8 + &END COORD + &PRINT + &TOPOLOGY_INFO + XYZ_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-2/UO2-2x2x2-coord-scaled-2.inp b/tests/Fist/regtest-7-2/UO2-2x2x2-coord-scaled-2.inp index de5340de60..ff79764ff6 100644 --- a/tests/Fist/regtest-7-2/UO2-2x2x2-coord-scaled-2.inp +++ b/tests/Fist/regtest-7-2/UO2-2x2x2-coord-scaled-2.inp @@ -1,89 +1,90 @@ &GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL low PROJECT UO2-2x2x2-coord-scaled-2 - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - RUN_TYPE energy + RUN_TYPE energy &END GLOBAL + &FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM U - CHARGE +3.227252 - &END CHARGE - &CHARGE - ATOM O - CHARGE -1.613626 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 566.498 - B [angstrom^-1] 1/0.42056 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &SUBSYS - &CELL - ABC 10.8949 10.8949 10.8949 - &END CELL - &COORD - SCALED - # the coordinates are read from an external file - &END COORD - &PRINT - &CELL - &END CELL - &KINDS - &END KINDS - &TOPOLOGY_INFO - UTIL_INFO - XYZ_INFO - &END TOPOLOGY_INFO - &END PRINT - &TOPOLOGY - CONNECTIVITY user - COORD_FILE_FORMAT cp2k - COORD_FILE_NAME ../sample_cp2k/UO2-2x2x2-coord-scaled-2.xyz - PARA_RES off - &END TOPOLOGY - &END SUBSYS + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM U + CHARGE +3.227252 + &END CHARGE + &CHARGE + ATOM O + CHARGE -1.613626 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 11272.6 + ATOMS O O + B [angstrom^-1] 1/0.1363 + C [eV*angstrom^6] 134.0 + R1 [angstrom] 1.2 + R2 [angstrom] 2.1 + R3 [angstrom] 2.6 + RCUT [angstrom] 5.2 + &END BUCK4RANGES + &WILLIAMS + A [eV] 566.498 + ATOMS O U + B [angstrom^-1] 1/0.42056 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE replicated + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &SUBSYS + &CELL + ABC 10.8949 10.8949 10.8949 + &END CELL + &COORD + SCALED + # the coordinates are read from an external file + &END COORD + &PRINT + &CELL + &END CELL + &KINDS + &END KINDS + &TOPOLOGY_INFO + UTIL_INFO + XYZ_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY user + COORD_FILE_FORMAT cp2k + COORD_FILE_NAME ../sample_cp2k/UO2-2x2x2-coord-scaled-2.xyz + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-2/UO2-2x2x2-coord-scaled-3.inp b/tests/Fist/regtest-7-2/UO2-2x2x2-coord-scaled-3.inp index f0627fef75..8a6624af8e 100644 --- a/tests/Fist/regtest-7-2/UO2-2x2x2-coord-scaled-3.inp +++ b/tests/Fist/regtest-7-2/UO2-2x2x2-coord-scaled-3.inp @@ -1,90 +1,91 @@ &GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL low PROJECT UO2-2x2x2-coord-scaled-3 - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - RUN_TYPE energy + RUN_TYPE energy &END GLOBAL + &FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM U - CHARGE +3.227252 - &END CHARGE - &CHARGE - ATOM O - CHARGE -1.613626 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 566.498 - B [angstrom^-1] 1/0.42056 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &SUBSYS - &CELL - ABC 10.8949 10.8949 10.8949 - &END CELL - &COORD - SCALED - # the coordinates are read from an external file - UNIT angstrom - &END COORD - &PRINT - &CELL - &END CELL - &KINDS - &END KINDS - &TOPOLOGY_INFO - UTIL_INFO - XYZ_INFO - &END TOPOLOGY_INFO - &END PRINT - &TOPOLOGY - CONNECTIVITY user - COORD_FILE_FORMAT cp2k - COORD_FILE_NAME ../sample_cp2k/UO2-2x2x2-coord-scaled-3.xyz - PARA_RES off - &END TOPOLOGY - &END SUBSYS + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM U + CHARGE +3.227252 + &END CHARGE + &CHARGE + ATOM O + CHARGE -1.613626 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 11272.6 + ATOMS O O + B [angstrom^-1] 1/0.1363 + C [eV*angstrom^6] 134.0 + R1 [angstrom] 1.2 + R2 [angstrom] 2.1 + R3 [angstrom] 2.6 + RCUT [angstrom] 5.2 + &END BUCK4RANGES + &WILLIAMS + A [eV] 566.498 + ATOMS O U + B [angstrom^-1] 1/0.42056 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE replicated + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &SUBSYS + &CELL + ABC 10.8949 10.8949 10.8949 + &END CELL + &COORD + SCALED + # the coordinates are read from an external file + UNIT angstrom + &END COORD + &PRINT + &CELL + &END CELL + &KINDS + &END KINDS + &TOPOLOGY_INFO + UTIL_INFO + XYZ_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY user + COORD_FILE_FORMAT cp2k + COORD_FILE_NAME ../sample_cp2k/UO2-2x2x2-coord-scaled-3.xyz + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-bfgs.inp b/tests/Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-bfgs.inp index 505db6904c..1ae8037d4e 100644 --- a/tests/Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-bfgs.inp +++ b/tests/Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-bfgs.inp @@ -1,223 +1,225 @@ &GLOBAL + PRINT_LEVEL low PROJECT UO2-2x2x2-cs-geo_opt-lbfgs - PRINT_LEVEL low - RUN_TYPE geo_opt - WALLTIME 300 + RUN_TYPE geo_opt + WALLTIME 300 &END GLOBAL + &MOTION - &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 6 - MAX_DR 0.0001 - RMS_DR 0.00003 - MAX_FORCE 0.0001 - RMS_FORCE 0.00003 - &BFGS - USE_MODEL_HESSIAN on - &END BFGS - &END GEO_OPT - &PRINT - &RESTART - BACKUP_COPIES 0 - &END RESTART - &RESTART_HISTORY OFF - &END RESTART_HISTORY - &STRUCTURE_DATA - POSITION 1 - POSITION 2 - POSITION 3 - POSITION 4 - POSITION 5 - POSITION 6 - &END STRUCTURE_DATA - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR analytical - &MM - &FORCEFIELD - &SHELL O - CORE_CHARGE +1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 70.824 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &SHELL U - CORE_CHARGE -2.84 - SHELL_CHARGE +6.84 - MASS_FRACTION 0.01 - SPRING [eV*angstrom^-2] 171.556 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 20908.03 - B [angstrom^-1] 1/0.129629 - C [eV*angstrom^6] 229.04 - R1 [angstrom] 1.17 - R2 [angstrom] 1.62 - R3 [angstrom] 2.84 - RCUT [angstrom] 10.4 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 844.41 - B [angstrom^-1] 1/0.425243 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_SPLINE [hartree] 1.0E3 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.3 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 32 32 32 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &PRINT - &FORCES on - NDIGITS 6 - &END FORCES - &STRESS_TENSOR - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 10.93998835 -0.16409983 0.00000000 - B -0.16409983 10.93998835 0.00000000 - C 0.00000000 0.00000000 10.94245040 # V = 1309.3344, x = -0.03 - &END CELL - &COORD - SCALED - U 0.000000 0.000000 0.000000 UO2 1 - U 0.000000 0.250000 0.250000 UO2 1 - U 0.250000 0.000000 0.250000 UO2 1 - U 0.250000 0.250000 0.000000 UO2 1 - O 0.125000 0.125000 0.125000 UO2 1 - O 0.125000 0.125000 0.375000 UO2 1 - O 0.125000 0.375000 0.125000 UO2 1 - O 0.375000 0.125000 0.125000 UO2 1 - O 0.125000 0.375000 0.375000 UO2 1 - O 0.375000 0.125000 0.375000 UO2 1 - O 0.375000 0.375000 0.125000 UO2 1 - O 0.375000 0.375000 0.375000 UO2 1 - U 0.000000 0.000000 0.500000 UO2 2 - U 0.000000 0.250000 0.750000 UO2 2 - U 0.250000 0.000000 0.750000 UO2 2 - U 0.250000 0.250000 0.500000 UO2 2 - O 0.125000 0.125000 0.625000 UO2 2 - O 0.125000 0.125000 0.875000 UO2 2 - O 0.125000 0.375000 0.625000 UO2 2 - O 0.375000 0.125000 0.625000 UO2 2 - O 0.125000 0.375000 0.875000 UO2 2 - O 0.375000 0.125000 0.875000 UO2 2 - O 0.375000 0.375000 0.625000 UO2 2 - O 0.375000 0.375000 0.875000 UO2 2 - U 0.000000 0.500000 0.000000 UO2 3 - U 0.000000 0.750000 0.250000 UO2 3 - U 0.250000 0.500000 0.250000 UO2 3 - U 0.250000 0.750000 0.000000 UO2 3 - O 0.125000 0.625000 0.125000 UO2 3 - O 0.125000 0.625000 0.375000 UO2 3 - O 0.125000 0.875000 0.125000 UO2 3 - O 0.375000 0.625000 0.125000 UO2 3 - O 0.125000 0.875000 0.375000 UO2 3 - O 0.375000 0.625000 0.375000 UO2 3 - O 0.375000 0.875000 0.125000 UO2 3 - O 0.375000 0.875000 0.375000 UO2 3 - U 0.000000 0.500000 0.500000 UO2 4 - U 0.000000 0.750000 0.750000 UO2 4 - U 0.250000 0.500000 0.750000 UO2 4 - U 0.250000 0.750000 0.500000 UO2 4 - O 0.125000 0.625000 0.625000 UO2 4 - O 0.125000 0.625000 0.875000 UO2 4 - O 0.125000 0.875000 0.625000 UO2 4 - O 0.375000 0.625000 0.625000 UO2 4 - O 0.125000 0.875000 0.875000 UO2 4 - O 0.375000 0.625000 0.875000 UO2 4 - O 0.375000 0.875000 0.625000 UO2 4 - O 0.375000 0.875000 0.875000 UO2 4 - U 0.500000 0.000000 0.000000 UO2 5 - U 0.500000 0.250000 0.250000 UO2 5 - U 0.750000 0.000000 0.250000 UO2 5 - U 0.750000 0.250000 0.000000 UO2 5 - O 0.625000 0.125000 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0.125000 UO2 7 - O 0.625000 0.875000 0.375000 UO2 7 - O 0.875000 0.625000 0.375000 UO2 7 - O 0.875000 0.875000 0.125000 UO2 7 - O 0.875000 0.875000 0.375000 UO2 7 - U 0.500000 0.500000 0.500000 UO2 8 - U 0.500000 0.750000 0.750000 UO2 8 - U 0.750000 0.500000 0.750000 UO2 8 - U 0.750000 0.750000 0.500000 UO2 8 - O 0.625000 0.625000 0.625000 UO2 8 - O 0.625000 0.625000 0.875000 UO2 8 - O 0.625000 0.875000 0.625000 UO2 8 - O 0.875000 0.625000 0.625000 UO2 8 - O 0.625000 0.875000 0.875000 UO2 8 - O 0.875000 0.625000 0.875000 UO2 8 - O 0.875000 0.875000 0.625000 UO2 8 - O 0.875000 0.875000 0.875000 UO2 8 - &END COORD - &KIND U - &END KIND - &KIND O - &END KIND + &GEO_OPT + MAX_DR 0.0001 + MAX_FORCE 0.0001 + MAX_ITER 6 + OPTIMIZER BFGS + RMS_DR 0.00003 + RMS_FORCE 0.00003 + &BFGS + USE_MODEL_HESSIAN on + &END BFGS + &END GEO_OPT &PRINT - &CELL - &END CELL + &RESTART + BACKUP_COPIES 0 + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &STRUCTURE_DATA + POSITION 1 + POSITION 2 + 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0.875000 0.875000 UO2 8 + &END COORD + &KIND U + &END KIND + &KIND O + &END KIND + &PRINT + &CELL + &END CELL + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-lbfgs.inp b/tests/Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-lbfgs.inp index 045bbaa293..61b564a934 100644 --- a/tests/Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-lbfgs.inp +++ b/tests/Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-lbfgs.inp @@ -1,220 +1,222 @@ &GLOBAL + PRINT_LEVEL low PROJECT UO2-2x2x2-cs-geo_opt-lbfgs - PRINT_LEVEL low - RUN_TYPE geo_opt - WALLTIME 300 + RUN_TYPE geo_opt + WALLTIME 300 &END GLOBAL + &MOTION - &GEO_OPT - OPTIMIZER LBFGS - MAX_ITER 4 - MAX_DR 0.001 - RMS_DR 0.0003 - MAX_FORCE 0.001 - RMS_FORCE 0.0003 - &END GEO_OPT - &PRINT - &RESTART - BACKUP_COPIES 0 - &END RESTART - &RESTART_HISTORY OFF - &END RESTART_HISTORY - &STRUCTURE_DATA - POSITION 1 - POSITION 2 - POSITION 3 - 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0.875000 0.625000 0.875000 UO2 8 - O 0.875000 0.875000 0.625000 UO2 8 - O 0.875000 0.875000 0.875000 UO2 8 - &END COORD - &KIND U - &END KIND - &KIND O - &END KIND + &GEO_OPT + MAX_DR 0.001 + MAX_FORCE 0.001 + MAX_ITER 4 + OPTIMIZER LBFGS + RMS_DR 0.0003 + RMS_FORCE 0.0003 + &END GEO_OPT &PRINT - &CELL - &END CELL + &RESTART + BACKUP_COPIES 0 + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &STRUCTURE_DATA + POSITION 1 + POSITION 2 + POSITION 3 + POSITION 4 + POSITION 5 + POSITION 6 + &END STRUCTURE_DATA &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS +&END MOTION + +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR analytical + &MM + &FORCEFIELD + &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 1/0.129629 + C [eV*angstrom^6] 229.04 + R1 [angstrom] 1.17 + R2 [angstrom] 1.62 + R3 [angstrom] 2.84 + RCUT [angstrom] 10.4 + &END BUCK4RANGES + &WILLIAMS + A [eV] 844.41 + ATOMS O U + B 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0.625000 0.375000 UO2 7 + O 0.625000 0.875000 0.125000 UO2 7 + O 0.875000 0.625000 0.125000 UO2 7 + O 0.625000 0.875000 0.375000 UO2 7 + O 0.875000 0.625000 0.375000 UO2 7 + O 0.875000 0.875000 0.125000 UO2 7 + O 0.875000 0.875000 0.375000 UO2 7 + U 0.500000 0.500000 0.500000 UO2 8 + U 0.500000 0.750000 0.750000 UO2 8 + U 0.750000 0.500000 0.750000 UO2 8 + U 0.750000 0.750000 0.500000 UO2 8 + O 0.625000 0.625000 0.625000 UO2 8 + O 0.625000 0.625000 0.875000 UO2 8 + O 0.625000 0.875000 0.625000 UO2 8 + O 0.875000 0.625000 0.625000 UO2 8 + O 0.625000 0.875000 0.875000 UO2 8 + O 0.875000 0.625000 0.875000 UO2 8 + O 0.875000 0.875000 0.625000 UO2 8 + O 0.875000 0.875000 0.875000 UO2 8 + &END COORD + &KIND U + &END KIND + &KIND O + &END KIND + &PRINT + &CELL + &END CELL + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-2/UO2-2x2x2-genpot_units.inp b/tests/Fist/regtest-7-2/UO2-2x2x2-genpot_units.inp index 0a9c000a39..eb3dadb326 100644 --- a/tests/Fist/regtest-7-2/UO2-2x2x2-genpot_units.inp +++ b/tests/Fist/regtest-7-2/UO2-2x2x2-genpot_units.inp @@ -1,188 +1,189 @@ &GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL low PROJECT UO2-2x2x2-genpot_units - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - RUN_TYPE geo_opt + RUN_TYPE geo_opt &END GLOBAL + &FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM U - CHARGE +3.227252 - &END CHARGE - &CHARGE - ATOM O - CHARGE -1.613626 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &GENPOT - ATOMS O U - FUNCTION A*exp(-B*r) - C/r^6 - PARAMETERS A B C - RCUT [angstrom] 5.2 - VALUES 566.498 1/0.42056 - VALUES 0.0 - UNITS eV angstrom^-1 - UNITS eV*angstrom^6 - VARIABLES r - &END GENPOT -# &WILLIAMS -# ATOMS O U -# A [eV] 566.498 -# B [angstrom^-1] 1/0.42056 -# C [eV*angstrom^6] 0.0 -# RCUT [angstrom] 5.2 -# &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &SUBSYS - &CELL - ABC 10.8949 10.8949 10.8949 - &END CELL - &COORD - U 0.000000 0.000000 0.000000 UO2 1 - U 0.000000 2.723735 2.723735 UO2 1 - U 2.723735 0.000000 2.723735 UO2 1 - U 2.723735 2.723735 0.000000 UO2 1 - O 1.361868 1.361868 1.361868 UO2 1 - O 1.361868 1.361868 4.085602 UO2 1 - O 1.361868 4.085602 1.361868 UO2 1 - O 4.085602 1.361868 1.361868 UO2 1 - O 1.361868 4.085602 4.085602 UO2 1 - O 4.085602 1.361868 4.085602 UO2 1 - O 4.085602 4.085602 1.361868 UO2 1 - O 4.085602 4.085602 4.085602 UO2 1 - U 0.000000 0.000000 5.447470 UO2 2 - U 0.000000 2.723735 8.171205 UO2 2 - U 2.723735 0.000000 8.171205 UO2 2 - U 2.723735 2.723735 5.447470 UO2 2 - O 1.361868 1.361868 6.809337 UO2 2 - O 1.361868 1.361868 9.533072 UO2 2 - O 1.361868 4.085602 6.809337 UO2 2 - O 4.085602 1.361868 6.809337 UO2 2 - O 1.361868 4.085602 9.533072 UO2 2 - O 4.085602 1.361868 9.533072 UO2 2 - O 4.085602 4.085602 6.809337 UO2 2 - O 4.085602 4.085602 9.533072 UO2 2 - U 0.000000 5.447470 0.000000 UO2 3 - U 0.000000 8.171205 2.723735 UO2 3 - U 2.723735 5.447470 2.723735 UO2 3 - U 2.723735 8.171205 0.000000 UO2 3 - O 1.361868 6.809337 1.361868 UO2 3 - O 1.361868 6.809337 4.085602 UO2 3 - O 1.361868 9.533072 1.361868 UO2 3 - O 4.085602 6.809337 1.361868 UO2 3 - O 1.361868 9.533072 4.085602 UO2 3 - O 4.085602 6.809337 4.085602 UO2 3 - O 4.085602 9.533072 1.361868 UO2 3 - O 4.085602 9.533072 4.085602 UO2 3 - U 0.000000 5.447470 5.447470 UO2 4 - U 0.000000 8.171205 8.171205 UO2 4 - U 2.723735 5.447470 8.171205 UO2 4 - U 2.723735 8.171205 5.447470 UO2 4 - O 1.361868 6.809337 6.809337 UO2 4 - O 1.361868 6.809337 9.533072 UO2 4 - O 1.361868 9.533072 6.809337 UO2 4 - O 4.085602 6.809337 6.809337 UO2 4 - O 1.361868 9.533072 9.533072 UO2 4 - O 4.085602 6.809337 9.533072 UO2 4 - O 4.085602 9.533072 6.809337 UO2 4 - O 4.085602 9.533072 9.533072 UO2 4 - U 5.447470 0.000000 0.000000 UO2 5 - U 5.447470 2.723735 2.723735 UO2 5 - U 8.171205 0.000000 2.723735 UO2 5 - U 8.171205 2.723735 0.000000 UO2 5 - O 6.809337 1.361868 1.361868 UO2 5 - O 6.809337 1.361868 4.085602 UO2 5 - O 6.809337 4.085602 1.361868 UO2 5 - O 9.533072 1.361868 1.361868 UO2 5 - O 6.809337 4.085602 4.085602 UO2 5 - O 9.533072 1.361868 4.085602 UO2 5 - O 9.533072 4.085602 1.361868 UO2 5 - O 9.533072 4.085602 4.085602 UO2 5 - U 5.447470 0.000000 5.447470 UO2 6 - U 5.447470 2.723735 8.171205 UO2 6 - U 8.171205 0.000000 8.171205 UO2 6 - U 8.171205 2.723735 5.447470 UO2 6 - O 6.809337 1.361868 6.809337 UO2 6 - O 6.809337 1.361868 9.533072 UO2 6 - O 6.809337 4.085602 6.809337 UO2 6 - O 9.533072 1.361868 6.809337 UO2 6 - O 6.809337 4.085602 9.533072 UO2 6 - O 9.533072 1.361868 9.533072 UO2 6 - O 9.533072 4.085602 6.809337 UO2 6 - O 9.533072 4.085602 9.533072 UO2 6 - U 5.447470 5.447470 0.000000 UO2 7 - U 5.447470 8.171205 2.723735 UO2 7 - U 8.171205 5.447470 2.723735 UO2 7 - U 8.171205 8.171205 0.000000 UO2 7 - O 6.809337 6.809337 1.361868 UO2 7 - O 6.809337 6.809337 4.085602 UO2 7 - O 6.809337 9.533072 1.361868 UO2 7 - O 9.533072 6.809337 1.361868 UO2 7 - O 6.809337 9.533072 4.085602 UO2 7 - O 9.533072 6.809337 4.085602 UO2 7 - O 9.533072 9.533072 1.361868 UO2 7 - O 9.533072 9.533072 4.085602 UO2 7 - U 5.447470 5.447470 5.447470 UO2 8 - U 5.447470 8.171205 8.171205 UO2 8 - U 8.171205 5.447470 8.171205 UO2 8 - U 8.171205 8.171205 5.447470 UO2 8 - O 6.809337 6.809337 6.809337 UO2 8 - O 6.809337 6.809337 9.533072 UO2 8 - O 6.809337 9.533072 6.809337 UO2 8 - O 9.533072 6.809337 6.809337 UO2 8 - O 6.809337 9.533072 9.533072 UO2 8 - O 9.533072 6.809337 9.533072 UO2 8 - O 9.533072 9.533072 6.809337 UO2 8 - O 9.533072 9.533072 9.533072 UO2 8 - &END COORD - &PRINT - &CELL - &END CELL - &KINDS - &END KINDS - &END PRINT - &TOPOLOGY - CONNECTIVITY user - PARA_RES off - &END TOPOLOGY - &END SUBSYS + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM U + CHARGE +3.227252 + &END CHARGE + &CHARGE + ATOM O + CHARGE -1.613626 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 11272.6 + ATOMS O O + B [angstrom^-1] 1/0.1363 + C [eV*angstrom^6] 134.0 + R1 [angstrom] 1.2 + R2 [angstrom] 2.1 + R3 [angstrom] 2.6 + RCUT [angstrom] 5.2 + &END BUCK4RANGES + &GENPOT + ATOMS O U + FUNCTION A*exp(-B*r) - C/r^6 + PARAMETERS A B C + RCUT [angstrom] 5.2 + UNITS eV angstrom^-1 + UNITS eV*angstrom^6 + VALUES 566.498 1/0.42056 + VALUES 0.0 + VARIABLES r + &END GENPOT + # &WILLIAMS + # ATOMS O U + # A [eV] 566.498 + # B [angstrom^-1] 1/0.42056 + # C [eV*angstrom^6] 0.0 + # RCUT [angstrom] 5.2 + # &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE replicated + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &SUBSYS + &CELL + ABC 10.8949 10.8949 10.8949 + &END CELL + &COORD + U 0.000000 0.000000 0.000000 UO2 1 + U 0.000000 2.723735 2.723735 UO2 1 + U 2.723735 0.000000 2.723735 UO2 1 + U 2.723735 2.723735 0.000000 UO2 1 + O 1.361868 1.361868 1.361868 UO2 1 + O 1.361868 1.361868 4.085602 UO2 1 + O 1.361868 4.085602 1.361868 UO2 1 + O 4.085602 1.361868 1.361868 UO2 1 + O 1.361868 4.085602 4.085602 UO2 1 + O 4.085602 1.361868 4.085602 UO2 1 + O 4.085602 4.085602 1.361868 UO2 1 + O 4.085602 4.085602 4.085602 UO2 1 + U 0.000000 0.000000 5.447470 UO2 2 + U 0.000000 2.723735 8.171205 UO2 2 + U 2.723735 0.000000 8.171205 UO2 2 + U 2.723735 2.723735 5.447470 UO2 2 + O 1.361868 1.361868 6.809337 UO2 2 + O 1.361868 1.361868 9.533072 UO2 2 + O 1.361868 4.085602 6.809337 UO2 2 + O 4.085602 1.361868 6.809337 UO2 2 + O 1.361868 4.085602 9.533072 UO2 2 + O 4.085602 1.361868 9.533072 UO2 2 + O 4.085602 4.085602 6.809337 UO2 2 + O 4.085602 4.085602 9.533072 UO2 2 + U 0.000000 5.447470 0.000000 UO2 3 + U 0.000000 8.171205 2.723735 UO2 3 + U 2.723735 5.447470 2.723735 UO2 3 + U 2.723735 8.171205 0.000000 UO2 3 + O 1.361868 6.809337 1.361868 UO2 3 + O 1.361868 6.809337 4.085602 UO2 3 + O 1.361868 9.533072 1.361868 UO2 3 + O 4.085602 6.809337 1.361868 UO2 3 + O 1.361868 9.533072 4.085602 UO2 3 + O 4.085602 6.809337 4.085602 UO2 3 + O 4.085602 9.533072 1.361868 UO2 3 + O 4.085602 9.533072 4.085602 UO2 3 + U 0.000000 5.447470 5.447470 UO2 4 + U 0.000000 8.171205 8.171205 UO2 4 + U 2.723735 5.447470 8.171205 UO2 4 + U 2.723735 8.171205 5.447470 UO2 4 + O 1.361868 6.809337 6.809337 UO2 4 + O 1.361868 6.809337 9.533072 UO2 4 + O 1.361868 9.533072 6.809337 UO2 4 + O 4.085602 6.809337 6.809337 UO2 4 + O 1.361868 9.533072 9.533072 UO2 4 + O 4.085602 6.809337 9.533072 UO2 4 + O 4.085602 9.533072 6.809337 UO2 4 + O 4.085602 9.533072 9.533072 UO2 4 + U 5.447470 0.000000 0.000000 UO2 5 + U 5.447470 2.723735 2.723735 UO2 5 + U 8.171205 0.000000 2.723735 UO2 5 + U 8.171205 2.723735 0.000000 UO2 5 + O 6.809337 1.361868 1.361868 UO2 5 + O 6.809337 1.361868 4.085602 UO2 5 + O 6.809337 4.085602 1.361868 UO2 5 + O 9.533072 1.361868 1.361868 UO2 5 + O 6.809337 4.085602 4.085602 UO2 5 + O 9.533072 1.361868 4.085602 UO2 5 + O 9.533072 4.085602 1.361868 UO2 5 + O 9.533072 4.085602 4.085602 UO2 5 + U 5.447470 0.000000 5.447470 UO2 6 + U 5.447470 2.723735 8.171205 UO2 6 + U 8.171205 0.000000 8.171205 UO2 6 + U 8.171205 2.723735 5.447470 UO2 6 + O 6.809337 1.361868 6.809337 UO2 6 + O 6.809337 1.361868 9.533072 UO2 6 + O 6.809337 4.085602 6.809337 UO2 6 + O 9.533072 1.361868 6.809337 UO2 6 + O 6.809337 4.085602 9.533072 UO2 6 + O 9.533072 1.361868 9.533072 UO2 6 + O 9.533072 4.085602 6.809337 UO2 6 + O 9.533072 4.085602 9.533072 UO2 6 + U 5.447470 5.447470 0.000000 UO2 7 + U 5.447470 8.171205 2.723735 UO2 7 + U 8.171205 5.447470 2.723735 UO2 7 + U 8.171205 8.171205 0.000000 UO2 7 + O 6.809337 6.809337 1.361868 UO2 7 + O 6.809337 6.809337 4.085602 UO2 7 + O 6.809337 9.533072 1.361868 UO2 7 + O 9.533072 6.809337 1.361868 UO2 7 + O 6.809337 9.533072 4.085602 UO2 7 + O 9.533072 6.809337 4.085602 UO2 7 + O 9.533072 9.533072 1.361868 UO2 7 + O 9.533072 9.533072 4.085602 UO2 7 + U 5.447470 5.447470 5.447470 UO2 8 + U 5.447470 8.171205 8.171205 UO2 8 + U 8.171205 5.447470 8.171205 UO2 8 + U 8.171205 8.171205 5.447470 UO2 8 + O 6.809337 6.809337 6.809337 UO2 8 + O 6.809337 6.809337 9.533072 UO2 8 + O 6.809337 9.533072 6.809337 UO2 8 + O 9.533072 6.809337 6.809337 UO2 8 + O 6.809337 9.533072 9.533072 UO2 8 + O 9.533072 6.809337 9.533072 UO2 8 + O 9.533072 9.533072 6.809337 UO2 8 + O 9.533072 9.533072 9.533072 UO2 8 + &END COORD + &PRINT + &CELL + &END CELL + &KINDS + &END KINDS + &END PRINT + &TOPOLOGY + CONNECTIVITY user + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-2/UO2-2x2x2-geo_opt-bfgs.inp b/tests/Fist/regtest-7-2/UO2-2x2x2-geo_opt-bfgs.inp index a5dd485755..a994bac085 100644 --- a/tests/Fist/regtest-7-2/UO2-2x2x2-geo_opt-bfgs.inp +++ b/tests/Fist/regtest-7-2/UO2-2x2x2-geo_opt-bfgs.inp @@ -1,219 +1,221 @@ &GLOBAL + PRINT_LEVEL low PROJECT UO2-2x2x2-geo_opt-bfgs - PRINT_LEVEL low - RUN_TYPE geo_opt - WALLTIME 300 + RUN_TYPE geo_opt + WALLTIME 300 &END GLOBAL + &MOTION - &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 6 - MAX_DR 0.0001 - RMS_DR 0.00003 - MAX_FORCE 0.0001 - RMS_FORCE 0.00003 - &BFGS - USE_MODEL_HESSIAN on - &END BFGS - &END GEO_OPT - &PRINT - &RESTART - BACKUP_COPIES 0 - &END RESTART - &RESTART_HISTORY OFF - &END RESTART_HISTORY - &STRUCTURE_DATA - POSITION 1 - POSITION 2 - POSITION 3 - POSITION 4 - POSITION 5 - POSITION 6 - &END STRUCTURE_DATA - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR analytical - &MM - &FORCEFIELD - ZBL_SCATTERING off - &CHARGE - ATOM U - CHARGE +3.227252 - &END CHARGE - &CHARGE - ATOM O - CHARGE -1.613626 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 566.498 - B [angstrom^-1] 1/0.42056 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 32 32 32 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &PRINT - &FORCES on - NDIGITS 6 - &END FORCES - &STRESS_TENSOR - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 10.93998835 -0.16409983 0.00000000 - B -0.16409983 10.93998835 0.00000000 - C 0.00000000 0.00000000 10.94245040 # V = 1309.3344, x = -0.03 - &END CELL - &COORD - SCALED - U 0.000000 0.000000 0.000000 UO2 1 - U 0.000000 0.250000 0.250000 UO2 1 - U 0.250000 0.000000 0.250000 UO2 1 - U 0.250000 0.250000 0.000000 UO2 1 - O 0.125000 0.125000 0.125000 UO2 1 - O 0.125000 0.125000 0.375000 UO2 1 - O 0.125000 0.375000 0.125000 UO2 1 - O 0.375000 0.125000 0.125000 UO2 1 - O 0.125000 0.375000 0.375000 UO2 1 - O 0.375000 0.125000 0.375000 UO2 1 - O 0.375000 0.375000 0.125000 UO2 1 - O 0.375000 0.375000 0.375000 UO2 1 - U 0.000000 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b/tests/Fist/regtest-7-2/UO2-2x2x2-geo_opt-cg.inp @@ -1,223 +1,225 @@ &GLOBAL + PRINT_LEVEL low PROJECT UO2-2x2x2-geo_opt-cg - PRINT_LEVEL low - RUN_TYPE geo_opt - WALLTIME 300 + RUN_TYPE geo_opt + WALLTIME 300 &END GLOBAL + &MOTION - &GEO_OPT - OPTIMIZER CG - MAX_ITER 4 - MAX_DR 0.001 - RMS_DR 0.0003 - MAX_FORCE 0.001 - RMS_FORCE 0.0003 - &CG - &LINE_SEARCH - TYPE 2PNT - &2PNT - &END 2PNT - &END LINE_SEARCH - &END CG - &END GEO_OPT - &PRINT - &RESTART - BACKUP_COPIES 0 - &END RESTART - &RESTART_HISTORY OFF - &END RESTART_HISTORY - &STRUCTURE_DATA - POSITION 1 - POSITION 2 - POSITION 3 - POSITION 4 - POSITION 5 - POSITION 6 - &END STRUCTURE_DATA - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR analytical - &MM - &FORCEFIELD - ZBL_SCATTERING off - &CHARGE - ATOM U - CHARGE +3.227252 - &END CHARGE - &CHARGE - ATOM O - CHARGE -1.613626 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 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&MOTION - &MD - ENSEMBLE NPT_F - STEPS 10 - TIMESTEP [fs] 0.5 - TEMPERATURE [K] 300.0 - &BAROSTAT - PRESSURE [bar] 1.0 - TIMECON [fs] 100.0 - &END BAROSTAT - &THERMOSTAT - REGION MASSIVE - &NOSE - TIMECON [fs] 100.0 - &END NOSE - &END THERMOSTAT - &END MD - &PRINT - &CELL OFF - &EACH - MD 1 - &END EACH - &END CELL - &RESTART - ADD_LAST NUMERIC - BACKUP_COPIES 1 - SPLIT_RESTART_FILE - &EACH - MD 5 - &END EACH - &END RESTART - &RESTART_HISTORY ON - &EACH - MD 5 - &END EACH - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM U - CHARGE +3.227252 - &END CHARGE - &CHARGE - ATOM O - CHARGE -1.613626 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 566.498 - B [angstrom^-1] 1/0.42056 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &PRINT - &GRID_INFORMATION OFF - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - MD 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - MD 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - ABC 10.8949 10.8949 10.8949 - &END CELL - &COORD - U 0.000000 0.000000 0.000000 UO2 1 - U 0.000000 2.723735 2.723735 UO2 1 - U 2.723735 0.000000 2.723735 UO2 1 - U 2.723735 2.723735 0.000000 UO2 1 - O 1.361868 1.361868 1.361868 UO2 1 - O 1.361868 1.361868 4.085602 UO2 1 - O 1.361868 4.085602 1.361868 UO2 1 - O 4.085602 1.361868 1.361868 UO2 1 - O 1.361868 4.085602 4.085602 UO2 1 - O 4.085602 1.361868 4.085602 UO2 1 - O 4.085602 4.085602 1.361868 UO2 1 - O 4.085602 4.085602 4.085602 UO2 1 - U 0.000000 0.000000 5.447470 UO2 2 - U 0.000000 2.723735 8.171205 UO2 2 - U 2.723735 0.000000 8.171205 UO2 2 - U 2.723735 2.723735 5.447470 UO2 2 - O 1.361868 1.361868 6.809337 UO2 2 - O 1.361868 1.361868 9.533072 UO2 2 - O 1.361868 4.085602 6.809337 UO2 2 - O 4.085602 1.361868 6.809337 UO2 2 - O 1.361868 4.085602 9.533072 UO2 2 - O 4.085602 1.361868 9.533072 UO2 2 - O 4.085602 4.085602 6.809337 UO2 2 - O 4.085602 4.085602 9.533072 UO2 2 - U 0.000000 5.447470 0.000000 UO2 3 - U 0.000000 8.171205 2.723735 UO2 3 - U 2.723735 5.447470 2.723735 UO2 3 - U 2.723735 8.171205 0.000000 UO2 3 - O 1.361868 6.809337 1.361868 UO2 3 - O 1.361868 6.809337 4.085602 UO2 3 - O 1.361868 9.533072 1.361868 UO2 3 - O 4.085602 6.809337 1.361868 UO2 3 - O 1.361868 9.533072 4.085602 UO2 3 - O 4.085602 6.809337 4.085602 UO2 3 - O 4.085602 9.533072 1.361868 UO2 3 - O 4.085602 9.533072 4.085602 UO2 3 - U 0.000000 5.447470 5.447470 UO2 4 - U 0.000000 8.171205 8.171205 UO2 4 - U 2.723735 5.447470 8.171205 UO2 4 - U 2.723735 8.171205 5.447470 UO2 4 - O 1.361868 6.809337 6.809337 UO2 4 - O 1.361868 6.809337 9.533072 UO2 4 - O 1.361868 9.533072 6.809337 UO2 4 - O 4.085602 6.809337 6.809337 UO2 4 - O 1.361868 9.533072 9.533072 UO2 4 - O 4.085602 6.809337 9.533072 UO2 4 - O 4.085602 9.533072 6.809337 UO2 4 - O 4.085602 9.533072 9.533072 UO2 4 - U 5.447470 0.000000 0.000000 UO2 5 - U 5.447470 2.723735 2.723735 UO2 5 - U 8.171205 0.000000 2.723735 UO2 5 - U 8.171205 2.723735 0.000000 UO2 5 - O 6.809337 1.361868 1.361868 UO2 5 - O 6.809337 1.361868 4.085602 UO2 5 - O 6.809337 4.085602 1.361868 UO2 5 - O 9.533072 1.361868 1.361868 UO2 5 - O 6.809337 4.085602 4.085602 UO2 5 - O 9.533072 1.361868 4.085602 UO2 5 - O 9.533072 4.085602 1.361868 UO2 5 - O 9.533072 4.085602 4.085602 UO2 5 - U 5.447470 0.000000 5.447470 UO2 6 - U 5.447470 2.723735 8.171205 UO2 6 - U 8.171205 0.000000 8.171205 UO2 6 - U 8.171205 2.723735 5.447470 UO2 6 - O 6.809337 1.361868 6.809337 UO2 6 - O 6.809337 1.361868 9.533072 UO2 6 - O 6.809337 4.085602 6.809337 UO2 6 - O 9.533072 1.361868 6.809337 UO2 6 - O 6.809337 4.085602 9.533072 UO2 6 - O 9.533072 1.361868 9.533072 UO2 6 - O 9.533072 4.085602 6.809337 UO2 6 - O 9.533072 4.085602 9.533072 UO2 6 - U 5.447470 5.447470 0.000000 UO2 7 - U 5.447470 8.171205 2.723735 UO2 7 - U 8.171205 5.447470 2.723735 UO2 7 - U 8.171205 8.171205 0.000000 UO2 7 - O 6.809337 6.809337 1.361868 UO2 7 - O 6.809337 6.809337 4.085602 UO2 7 - O 6.809337 9.533072 1.361868 UO2 7 - O 9.533072 6.809337 1.361868 UO2 7 - O 6.809337 9.533072 4.085602 UO2 7 - O 9.533072 6.809337 4.085602 UO2 7 - O 9.533072 9.533072 1.361868 UO2 7 - O 9.533072 9.533072 4.085602 UO2 7 - U 5.447470 5.447470 5.447470 UO2 8 - U 5.447470 8.171205 8.171205 UO2 8 - U 8.171205 5.447470 8.171205 UO2 8 - U 8.171205 8.171205 5.447470 UO2 8 - O 6.809337 6.809337 6.809337 UO2 8 - O 6.809337 6.809337 9.533072 UO2 8 - O 6.809337 9.533072 6.809337 UO2 8 - O 9.533072 6.809337 6.809337 UO2 8 - O 6.809337 9.533072 9.533072 UO2 8 - O 9.533072 6.809337 9.533072 UO2 8 - O 9.533072 9.533072 6.809337 UO2 8 - O 9.533072 9.533072 9.533072 UO2 8 - &END COORD + &MD + ENSEMBLE NPT_F + STEPS 10 + TEMPERATURE [K] 300.0 + TIMESTEP [fs] 0.5 + &BAROSTAT + PRESSURE [bar] 1.0 + TIMECON [fs] 100.0 + &END BAROSTAT + &THERMOSTAT + REGION MASSIVE + &NOSE + TIMECON [fs] 100.0 + &END NOSE + &END THERMOSTAT + &END MD &PRINT - &TOPOLOGY_INFO - XYZ_INFO - &END + &CELL OFF + &EACH + MD 1 + &END EACH + &END CELL + &RESTART + ADD_LAST NUMERIC + BACKUP_COPIES 1 + SPLIT_RESTART_FILE + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY ON + &EACH + MD 5 + &END EACH + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS +&END MOTION + +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM U + CHARGE +3.227252 + &END CHARGE + &CHARGE + ATOM O + CHARGE -1.613626 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 11272.6 + ATOMS O O + B [angstrom^-1] 1/0.1363 + C [eV*angstrom^6] 134.0 + R1 [angstrom] 1.2 + R2 [angstrom] 2.1 + R3 [angstrom] 2.6 + RCUT [angstrom] 5.2 + &END BUCK4RANGES + &WILLIAMS + A [eV] 566.498 + ATOMS O U + B [angstrom^-1] 1/0.42056 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE replicated + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &PRINT + &GRID_INFORMATION OFF + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + MD 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + MD 1 + &END EACH + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + ABC 10.8949 10.8949 10.8949 + &END CELL + &COORD + U 0.000000 0.000000 0.000000 UO2 1 + U 0.000000 2.723735 2.723735 UO2 1 + U 2.723735 0.000000 2.723735 UO2 1 + U 2.723735 2.723735 0.000000 UO2 1 + O 1.361868 1.361868 1.361868 UO2 1 + O 1.361868 1.361868 4.085602 UO2 1 + O 1.361868 4.085602 1.361868 UO2 1 + O 4.085602 1.361868 1.361868 UO2 1 + O 1.361868 4.085602 4.085602 UO2 1 + O 4.085602 1.361868 4.085602 UO2 1 + O 4.085602 4.085602 1.361868 UO2 1 + O 4.085602 4.085602 4.085602 UO2 1 + U 0.000000 0.000000 5.447470 UO2 2 + U 0.000000 2.723735 8.171205 UO2 2 + U 2.723735 0.000000 8.171205 UO2 2 + U 2.723735 2.723735 5.447470 UO2 2 + O 1.361868 1.361868 6.809337 UO2 2 + O 1.361868 1.361868 9.533072 UO2 2 + O 1.361868 4.085602 6.809337 UO2 2 + O 4.085602 1.361868 6.809337 UO2 2 + O 1.361868 4.085602 9.533072 UO2 2 + O 4.085602 1.361868 9.533072 UO2 2 + O 4.085602 4.085602 6.809337 UO2 2 + O 4.085602 4.085602 9.533072 UO2 2 + U 0.000000 5.447470 0.000000 UO2 3 + U 0.000000 8.171205 2.723735 UO2 3 + U 2.723735 5.447470 2.723735 UO2 3 + U 2.723735 8.171205 0.000000 UO2 3 + O 1.361868 6.809337 1.361868 UO2 3 + O 1.361868 6.809337 4.085602 UO2 3 + O 1.361868 9.533072 1.361868 UO2 3 + O 4.085602 6.809337 1.361868 UO2 3 + O 1.361868 9.533072 4.085602 UO2 3 + O 4.085602 6.809337 4.085602 UO2 3 + O 4.085602 9.533072 1.361868 UO2 3 + O 4.085602 9.533072 4.085602 UO2 3 + U 0.000000 5.447470 5.447470 UO2 4 + U 0.000000 8.171205 8.171205 UO2 4 + U 2.723735 5.447470 8.171205 UO2 4 + U 2.723735 8.171205 5.447470 UO2 4 + O 1.361868 6.809337 6.809337 UO2 4 + O 1.361868 6.809337 9.533072 UO2 4 + O 1.361868 9.533072 6.809337 UO2 4 + O 4.085602 6.809337 6.809337 UO2 4 + O 1.361868 9.533072 9.533072 UO2 4 + O 4.085602 6.809337 9.533072 UO2 4 + O 4.085602 9.533072 6.809337 UO2 4 + O 4.085602 9.533072 9.533072 UO2 4 + U 5.447470 0.000000 0.000000 UO2 5 + U 5.447470 2.723735 2.723735 UO2 5 + U 8.171205 0.000000 2.723735 UO2 5 + U 8.171205 2.723735 0.000000 UO2 5 + O 6.809337 1.361868 1.361868 UO2 5 + O 6.809337 1.361868 4.085602 UO2 5 + O 6.809337 4.085602 1.361868 UO2 5 + O 9.533072 1.361868 1.361868 UO2 5 + O 6.809337 4.085602 4.085602 UO2 5 + O 9.533072 1.361868 4.085602 UO2 5 + O 9.533072 4.085602 1.361868 UO2 5 + O 9.533072 4.085602 4.085602 UO2 5 + U 5.447470 0.000000 5.447470 UO2 6 + U 5.447470 2.723735 8.171205 UO2 6 + U 8.171205 0.000000 8.171205 UO2 6 + U 8.171205 2.723735 5.447470 UO2 6 + O 6.809337 1.361868 6.809337 UO2 6 + O 6.809337 1.361868 9.533072 UO2 6 + O 6.809337 4.085602 6.809337 UO2 6 + O 9.533072 1.361868 6.809337 UO2 6 + O 6.809337 4.085602 9.533072 UO2 6 + O 9.533072 1.361868 9.533072 UO2 6 + O 9.533072 4.085602 6.809337 UO2 6 + O 9.533072 4.085602 9.533072 UO2 6 + U 5.447470 5.447470 0.000000 UO2 7 + U 5.447470 8.171205 2.723735 UO2 7 + U 8.171205 5.447470 2.723735 UO2 7 + U 8.171205 8.171205 0.000000 UO2 7 + O 6.809337 6.809337 1.361868 UO2 7 + O 6.809337 6.809337 4.085602 UO2 7 + O 6.809337 9.533072 1.361868 UO2 7 + O 9.533072 6.809337 1.361868 UO2 7 + O 6.809337 9.533072 4.085602 UO2 7 + O 9.533072 6.809337 4.085602 UO2 7 + O 9.533072 9.533072 1.361868 UO2 7 + O 9.533072 9.533072 4.085602 UO2 7 + U 5.447470 5.447470 5.447470 UO2 8 + U 5.447470 8.171205 8.171205 UO2 8 + U 8.171205 5.447470 8.171205 UO2 8 + U 8.171205 8.171205 5.447470 UO2 8 + O 6.809337 6.809337 6.809337 UO2 8 + O 6.809337 6.809337 9.533072 UO2 8 + O 6.809337 9.533072 6.809337 UO2 8 + O 9.533072 6.809337 6.809337 UO2 8 + O 6.809337 9.533072 9.533072 UO2 8 + O 9.533072 6.809337 9.533072 UO2 8 + O 9.533072 9.533072 6.809337 UO2 8 + O 9.533072 9.533072 9.533072 UO2 8 + &END COORD + &PRINT + &TOPOLOGY_INFO + XYZ_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-2.inp b/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-2.inp index a0b65257ba..1c9f5cc0b6 100644 --- a/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-2.inp +++ b/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-2.inp @@ -1,255 +1,258 @@ #CPQA DEPENDS UO2-2x2x2-nocs2cs-npt-1.inp &GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL medium PROJECT UO2-2x2x2-nocs2cs-npt - FLUSH_SHOULD_FLUSH - PRINT_LEVEL medium - RUN_TYPE md + RUN_TYPE md &END GLOBAL + &EXT_RESTART - RESTART_FILE_NAME UO2-2x2x2-nocs2cs-npt-1.restart - BINARY_RESTART_FILE_NAME UO2-2x2x2-nocs2cs-npt-1.restart.bin + BINARY_RESTART_FILE_NAME UO2-2x2x2-nocs2cs-npt-1.restart.bin + RESTART_FILE_NAME UO2-2x2x2-nocs2cs-npt-1.restart &END EXT_RESTART + &MOTION - &MD - ENSEMBLE NPT_F - STEPS 10 - TIMESTEP [fs] 0.5 - TEMPERATURE [K] 300.0 - &BAROSTAT - PRESSURE [bar] 1.0 - TIMECON [fs] 100.0 - &END BAROSTAT - &THERMOSTAT - REGION MASSIVE - &NOSE - TIMECON [fs] 100.0 - &END NOSE - &END THERMOSTAT - &END MD - &PRINT - &CELL OFF - &EACH - MD 1 - &END EACH - &END CELL - &RESTART - ADD_LAST NUMERIC - BACKUP_COPIES 1 - SPLIT_RESTART_FILE - &EACH - MD 5 - &END EACH - &END RESTART - &RESTART_HISTORY ON - &EACH - MD 5 - &END EACH - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &SHELL O - CORE_CHARGE +1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 70.824 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &SHELL U - CORE_CHARGE -2.84 - SHELL_CHARGE +6.84 - MASS_FRACTION 0.01 - SPRING [eV*angstrom^-2] 171.556 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 20908.03 - B [angstrom^-1] 1/0.129629 - C [eV*angstrom^6] 229.04 - R1 [angstrom] 1.17 - R2 [angstrom] 1.62 - R3 [angstrom] 2.84 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 844.41 - B [angstrom^-1] 1/0.425243 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - 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[fs] 100.0 + &END BAROSTAT + &THERMOSTAT + REGION MASSIVE + &NOSE + TIMECON [fs] 100.0 + &END NOSE + &END THERMOSTAT + &END MD &PRINT - &TOPOLOGY_INFO - XYZ_INFO - &END + &CELL OFF + &EACH + MD 1 + &END EACH + &END CELL + &RESTART + ADD_LAST NUMERIC + BACKUP_COPIES 1 + SPLIT_RESTART_FILE + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY ON + &EACH + MD 5 + &END EACH + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS +&END MOTION + +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 1/0.129629 + C [eV*angstrom^6] 229.04 + R1 [angstrom] 1.17 + R2 [angstrom] 1.62 + R3 [angstrom] 2.84 + RCUT [angstrom] 5.2 + &END BUCK4RANGES + &WILLIAMS + A [eV] 844.41 + ATOMS O U + B [angstrom^-1] 1/0.425243 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +1.186267 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL + &SHELL U + CORE_CHARGE -2.84 + MASS_FRACTION 0.01 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE +6.84 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE replicated + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &PRINT + &GRID_INFORMATION OFF + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + MD 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + MD 1 + &END EACH + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + ABC 10.8949 10.8949 10.8949 + &END CELL + &COORD + U 0.000000 0.000000 0.000000 UO2 1 + U 0.000000 2.723735 2.723735 UO2 1 + U 2.723735 0.000000 2.723735 UO2 1 + U 2.723735 2.723735 0.000000 UO2 1 + O 1.361868 1.361868 1.361868 UO2 1 + O 1.361868 1.361868 4.085602 UO2 1 + O 1.361868 4.085602 1.361868 UO2 1 + O 4.085602 1.361868 1.361868 UO2 1 + O 1.361868 4.085602 4.085602 UO2 1 + O 4.085602 1.361868 4.085602 UO2 1 + O 4.085602 4.085602 1.361868 UO2 1 + O 4.085602 4.085602 4.085602 UO2 1 + U 0.000000 0.000000 5.447470 UO2 2 + U 0.000000 2.723735 8.171205 UO2 2 + U 2.723735 0.000000 8.171205 UO2 2 + U 2.723735 2.723735 5.447470 UO2 2 + O 1.361868 1.361868 6.809337 UO2 2 + O 1.361868 1.361868 9.533072 UO2 2 + O 1.361868 4.085602 6.809337 UO2 2 + O 4.085602 1.361868 6.809337 UO2 2 + O 1.361868 4.085602 9.533072 UO2 2 + O 4.085602 1.361868 9.533072 UO2 2 + O 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a/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-3.inp b/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-3.inp index aad0c75229..b86c0e0be8 100644 --- a/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-3.inp +++ b/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-3.inp @@ -1,249 +1,252 @@ #CPQA DEPENDS UO2-2x2x2-nocs2cs-npt-2.inp &GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL medium PROJECT UO2-2x2x2-nocs2cs-npt - FLUSH_SHOULD_FLUSH - PRINT_LEVEL medium - RUN_TYPE md + RUN_TYPE md &END GLOBAL + &EXT_RESTART - RESTART_FILE_NAME UO2-2x2x2-nocs2cs-npt-1.restart - BINARY_RESTART_FILE_NAME UO2-2x2x2-nocs2cs-npt-1.restart.bin + BINARY_RESTART_FILE_NAME UO2-2x2x2-nocs2cs-npt-1.restart.bin + RESTART_FILE_NAME UO2-2x2x2-nocs2cs-npt-1.restart &END EXT_RESTART + &MOTION - &MD - ENSEMBLE NPT_F - STEPS 10 - TIMESTEP [fs] 0.5 - TEMPERATURE [K] 300.0 - &BAROSTAT - PRESSURE [bar] 1.0 - TIMECON [fs] 100.0 - &END BAROSTAT - &THERMOSTAT - REGION MASSIVE - &NOSE - TIMECON [fs] 100.0 - &END NOSE - &END THERMOSTAT - &END MD - &PRINT - &CELL OFF - &EACH - MD 1 - &END EACH - &END CELL - &RESTART - ADD_LAST NUMERIC - BACKUP_COPIES 1 - SPLIT_RESTART_FILE - &EACH - MD 5 - &END EACH - &END RESTART - &RESTART_HISTORY ON - &EACH - MD 5 - &END EACH - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM U - CHARGE +3.227252 - &END CHARGE - &CHARGE - ATOM O - CHARGE -1.613626 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 566.498 - B [angstrom^-1] 1/0.42056 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &PRINT - &GRID_INFORMATION OFF - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - MD 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - MD 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - ABC 10.8949 10.8949 10.8949 - &END CELL - &COORD - U 0.000000 0.000000 0.000000 UO2 1 - U 0.000000 2.723735 2.723735 UO2 1 - U 2.723735 0.000000 2.723735 UO2 1 - U 2.723735 2.723735 0.000000 UO2 1 - O 1.361868 1.361868 1.361868 UO2 1 - O 1.361868 1.361868 4.085602 UO2 1 - O 1.361868 4.085602 1.361868 UO2 1 - O 4.085602 1.361868 1.361868 UO2 1 - O 1.361868 4.085602 4.085602 UO2 1 - O 4.085602 1.361868 4.085602 UO2 1 - O 4.085602 4.085602 1.361868 UO2 1 - O 4.085602 4.085602 4.085602 UO2 1 - U 0.000000 0.000000 5.447470 UO2 2 - U 0.000000 2.723735 8.171205 UO2 2 - U 2.723735 0.000000 8.171205 UO2 2 - U 2.723735 2.723735 5.447470 UO2 2 - O 1.361868 1.361868 6.809337 UO2 2 - O 1.361868 1.361868 9.533072 UO2 2 - O 1.361868 4.085602 6.809337 UO2 2 - O 4.085602 1.361868 6.809337 UO2 2 - O 1.361868 4.085602 9.533072 UO2 2 - O 4.085602 1.361868 9.533072 UO2 2 - O 4.085602 4.085602 6.809337 UO2 2 - O 4.085602 4.085602 9.533072 UO2 2 - U 0.000000 5.447470 0.000000 UO2 3 - U 0.000000 8.171205 2.723735 UO2 3 - U 2.723735 5.447470 2.723735 UO2 3 - U 2.723735 8.171205 0.000000 UO2 3 - O 1.361868 6.809337 1.361868 UO2 3 - O 1.361868 6.809337 4.085602 UO2 3 - O 1.361868 9.533072 1.361868 UO2 3 - O 4.085602 6.809337 1.361868 UO2 3 - O 1.361868 9.533072 4.085602 UO2 3 - O 4.085602 6.809337 4.085602 UO2 3 - O 4.085602 9.533072 1.361868 UO2 3 - O 4.085602 9.533072 4.085602 UO2 3 - U 0.000000 5.447470 5.447470 UO2 4 - U 0.000000 8.171205 8.171205 UO2 4 - U 2.723735 5.447470 8.171205 UO2 4 - U 2.723735 8.171205 5.447470 UO2 4 - O 1.361868 6.809337 6.809337 UO2 4 - O 1.361868 6.809337 9.533072 UO2 4 - O 1.361868 9.533072 6.809337 UO2 4 - O 4.085602 6.809337 6.809337 UO2 4 - O 1.361868 9.533072 9.533072 UO2 4 - O 4.085602 6.809337 9.533072 UO2 4 - O 4.085602 9.533072 6.809337 UO2 4 - O 4.085602 9.533072 9.533072 UO2 4 - U 5.447470 0.000000 0.000000 UO2 5 - U 5.447470 2.723735 2.723735 UO2 5 - U 8.171205 0.000000 2.723735 UO2 5 - U 8.171205 2.723735 0.000000 UO2 5 - O 6.809337 1.361868 1.361868 UO2 5 - O 6.809337 1.361868 4.085602 UO2 5 - O 6.809337 4.085602 1.361868 UO2 5 - O 9.533072 1.361868 1.361868 UO2 5 - O 6.809337 4.085602 4.085602 UO2 5 - O 9.533072 1.361868 4.085602 UO2 5 - O 9.533072 4.085602 1.361868 UO2 5 - O 9.533072 4.085602 4.085602 UO2 5 - U 5.447470 0.000000 5.447470 UO2 6 - U 5.447470 2.723735 8.171205 UO2 6 - U 8.171205 0.000000 8.171205 UO2 6 - U 8.171205 2.723735 5.447470 UO2 6 - O 6.809337 1.361868 6.809337 UO2 6 - O 6.809337 1.361868 9.533072 UO2 6 - O 6.809337 4.085602 6.809337 UO2 6 - O 9.533072 1.361868 6.809337 UO2 6 - O 6.809337 4.085602 9.533072 UO2 6 - O 9.533072 1.361868 9.533072 UO2 6 - O 9.533072 4.085602 6.809337 UO2 6 - O 9.533072 4.085602 9.533072 UO2 6 - U 5.447470 5.447470 0.000000 UO2 7 - U 5.447470 8.171205 2.723735 UO2 7 - U 8.171205 5.447470 2.723735 UO2 7 - U 8.171205 8.171205 0.000000 UO2 7 - O 6.809337 6.809337 1.361868 UO2 7 - O 6.809337 6.809337 4.085602 UO2 7 - O 6.809337 9.533072 1.361868 UO2 7 - O 9.533072 6.809337 1.361868 UO2 7 - O 6.809337 9.533072 4.085602 UO2 7 - O 9.533072 6.809337 4.085602 UO2 7 - O 9.533072 9.533072 1.361868 UO2 7 - O 9.533072 9.533072 4.085602 UO2 7 - U 5.447470 5.447470 5.447470 UO2 8 - U 5.447470 8.171205 8.171205 UO2 8 - U 8.171205 5.447470 8.171205 UO2 8 - U 8.171205 8.171205 5.447470 UO2 8 - O 6.809337 6.809337 6.809337 UO2 8 - O 6.809337 6.809337 9.533072 UO2 8 - O 6.809337 9.533072 6.809337 UO2 8 - O 9.533072 6.809337 6.809337 UO2 8 - O 6.809337 9.533072 9.533072 UO2 8 - O 9.533072 6.809337 9.533072 UO2 8 - O 9.533072 9.533072 6.809337 UO2 8 - O 9.533072 9.533072 9.533072 UO2 8 - &END COORD + &MD + ENSEMBLE NPT_F + STEPS 10 + TEMPERATURE [K] 300.0 + TIMESTEP [fs] 0.5 + &BAROSTAT + PRESSURE [bar] 1.0 + TIMECON [fs] 100.0 + &END BAROSTAT + &THERMOSTAT + REGION MASSIVE + &NOSE + TIMECON [fs] 100.0 + &END NOSE + &END THERMOSTAT + &END MD &PRINT - &TOPOLOGY_INFO - XYZ_INFO - &END + &CELL OFF + &EACH + MD 1 + &END EACH + &END CELL + &RESTART + ADD_LAST NUMERIC + BACKUP_COPIES 1 + SPLIT_RESTART_FILE + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY ON + &EACH + MD 5 + &END EACH + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS +&END MOTION + +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM U + CHARGE +3.227252 + &END CHARGE + &CHARGE + ATOM O + CHARGE -1.613626 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 11272.6 + ATOMS O O + B [angstrom^-1] 1/0.1363 + C [eV*angstrom^6] 134.0 + R1 [angstrom] 1.2 + R2 [angstrom] 2.1 + R3 [angstrom] 2.6 + RCUT [angstrom] 5.2 + &END BUCK4RANGES + &WILLIAMS + A [eV] 566.498 + ATOMS O U + B [angstrom^-1] 1/0.42056 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE replicated + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &PRINT + &GRID_INFORMATION OFF + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + MD 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + MD 1 + &END EACH + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + ABC 10.8949 10.8949 10.8949 + &END CELL + &COORD + U 0.000000 0.000000 0.000000 UO2 1 + U 0.000000 2.723735 2.723735 UO2 1 + U 2.723735 0.000000 2.723735 UO2 1 + U 2.723735 2.723735 0.000000 UO2 1 + O 1.361868 1.361868 1.361868 UO2 1 + O 1.361868 1.361868 4.085602 UO2 1 + O 1.361868 4.085602 1.361868 UO2 1 + O 4.085602 1.361868 1.361868 UO2 1 + O 1.361868 4.085602 4.085602 UO2 1 + O 4.085602 1.361868 4.085602 UO2 1 + O 4.085602 4.085602 1.361868 UO2 1 + O 4.085602 4.085602 4.085602 UO2 1 + U 0.000000 0.000000 5.447470 UO2 2 + U 0.000000 2.723735 8.171205 UO2 2 + U 2.723735 0.000000 8.171205 UO2 2 + U 2.723735 2.723735 5.447470 UO2 2 + O 1.361868 1.361868 6.809337 UO2 2 + O 1.361868 1.361868 9.533072 UO2 2 + O 1.361868 4.085602 6.809337 UO2 2 + O 4.085602 1.361868 6.809337 UO2 2 + O 1.361868 4.085602 9.533072 UO2 2 + O 4.085602 1.361868 9.533072 UO2 2 + O 4.085602 4.085602 6.809337 UO2 2 + O 4.085602 4.085602 9.533072 UO2 2 + U 0.000000 5.447470 0.000000 UO2 3 + U 0.000000 8.171205 2.723735 UO2 3 + U 2.723735 5.447470 2.723735 UO2 3 + U 2.723735 8.171205 0.000000 UO2 3 + O 1.361868 6.809337 1.361868 UO2 3 + O 1.361868 6.809337 4.085602 UO2 3 + O 1.361868 9.533072 1.361868 UO2 3 + O 4.085602 6.809337 1.361868 UO2 3 + O 1.361868 9.533072 4.085602 UO2 3 + O 4.085602 6.809337 4.085602 UO2 3 + O 4.085602 9.533072 1.361868 UO2 3 + O 4.085602 9.533072 4.085602 UO2 3 + U 0.000000 5.447470 5.447470 UO2 4 + U 0.000000 8.171205 8.171205 UO2 4 + U 2.723735 5.447470 8.171205 UO2 4 + U 2.723735 8.171205 5.447470 UO2 4 + O 1.361868 6.809337 6.809337 UO2 4 + O 1.361868 6.809337 9.533072 UO2 4 + O 1.361868 9.533072 6.809337 UO2 4 + O 4.085602 6.809337 6.809337 UO2 4 + O 1.361868 9.533072 9.533072 UO2 4 + O 4.085602 6.809337 9.533072 UO2 4 + O 4.085602 9.533072 6.809337 UO2 4 + O 4.085602 9.533072 9.533072 UO2 4 + U 5.447470 0.000000 0.000000 UO2 5 + U 5.447470 2.723735 2.723735 UO2 5 + U 8.171205 0.000000 2.723735 UO2 5 + U 8.171205 2.723735 0.000000 UO2 5 + O 6.809337 1.361868 1.361868 UO2 5 + O 6.809337 1.361868 4.085602 UO2 5 + O 6.809337 4.085602 1.361868 UO2 5 + O 9.533072 1.361868 1.361868 UO2 5 + O 6.809337 4.085602 4.085602 UO2 5 + O 9.533072 1.361868 4.085602 UO2 5 + O 9.533072 4.085602 1.361868 UO2 5 + O 9.533072 4.085602 4.085602 UO2 5 + U 5.447470 0.000000 5.447470 UO2 6 + U 5.447470 2.723735 8.171205 UO2 6 + U 8.171205 0.000000 8.171205 UO2 6 + U 8.171205 2.723735 5.447470 UO2 6 + O 6.809337 1.361868 6.809337 UO2 6 + O 6.809337 1.361868 9.533072 UO2 6 + O 6.809337 4.085602 6.809337 UO2 6 + O 9.533072 1.361868 6.809337 UO2 6 + O 6.809337 4.085602 9.533072 UO2 6 + O 9.533072 1.361868 9.533072 UO2 6 + O 9.533072 4.085602 6.809337 UO2 6 + O 9.533072 4.085602 9.533072 UO2 6 + U 5.447470 5.447470 0.000000 UO2 7 + U 5.447470 8.171205 2.723735 UO2 7 + U 8.171205 5.447470 2.723735 UO2 7 + U 8.171205 8.171205 0.000000 UO2 7 + O 6.809337 6.809337 1.361868 UO2 7 + O 6.809337 6.809337 4.085602 UO2 7 + O 6.809337 9.533072 1.361868 UO2 7 + O 9.533072 6.809337 1.361868 UO2 7 + O 6.809337 9.533072 4.085602 UO2 7 + O 9.533072 6.809337 4.085602 UO2 7 + O 9.533072 9.533072 1.361868 UO2 7 + O 9.533072 9.533072 4.085602 UO2 7 + U 5.447470 5.447470 5.447470 UO2 8 + U 5.447470 8.171205 8.171205 UO2 8 + U 8.171205 5.447470 8.171205 UO2 8 + U 8.171205 8.171205 5.447470 UO2 8 + O 6.809337 6.809337 6.809337 UO2 8 + O 6.809337 6.809337 9.533072 UO2 8 + O 6.809337 9.533072 6.809337 UO2 8 + O 9.533072 6.809337 6.809337 UO2 8 + O 6.809337 9.533072 9.533072 UO2 8 + O 9.533072 6.809337 9.533072 UO2 8 + O 9.533072 9.533072 6.809337 UO2 8 + O 9.533072 9.533072 9.533072 UO2 8 + &END COORD + &PRINT + &TOPOLOGY_INFO + XYZ_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-1.inp b/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-1.inp index 07e9922581..1094993fa3 100644 --- a/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-1.inp +++ b/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-1.inp @@ -1,234 +1,236 @@ &GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL medium PROJECT UO2-2x2x2-nocs2cs-nve - FLUSH_SHOULD_FLUSH - PRINT_LEVEL medium - RUN_TYPE md + RUN_TYPE md &END GLOBAL + &MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP [fs] 0.5 - TEMPERATURE [K] 300.0 - &END MD - &PRINT - &CELL OFF - &EACH - MD 1 - &END EACH - &END CELL - &RESTART - ADD_LAST NUMERIC - BACKUP_COPIES 1 - SPLIT_RESTART_FILE - &EACH - MD 5 - &END EACH - &END RESTART - &RESTART_HISTORY ON - &EACH - MD 5 - &END EACH - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM U - CHARGE +3.227252 - &END CHARGE - &CHARGE - ATOM O - CHARGE -1.613626 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 566.498 - B [angstrom^-1] 1/0.42056 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &PRINT - &GRID_INFORMATION OFF - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - MD 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - MD 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - ABC 10.8949 10.8949 10.8949 - &END CELL - &COORD - U 0.000000 0.000000 0.000000 UO2 1 - U 0.000000 2.723735 2.723735 UO2 1 - U 2.723735 0.000000 2.723735 UO2 1 - U 2.723735 2.723735 0.000000 UO2 1 - O 1.361868 1.361868 1.361868 UO2 1 - O 1.361868 1.361868 4.085602 UO2 1 - O 1.361868 4.085602 1.361868 UO2 1 - O 4.085602 1.361868 1.361868 UO2 1 - O 1.361868 4.085602 4.085602 UO2 1 - O 4.085602 1.361868 4.085602 UO2 1 - O 4.085602 4.085602 1.361868 UO2 1 - O 4.085602 4.085602 4.085602 UO2 1 - U 0.000000 0.000000 5.447470 UO2 2 - U 0.000000 2.723735 8.171205 UO2 2 - U 2.723735 0.000000 8.171205 UO2 2 - U 2.723735 2.723735 5.447470 UO2 2 - O 1.361868 1.361868 6.809337 UO2 2 - O 1.361868 1.361868 9.533072 UO2 2 - O 1.361868 4.085602 6.809337 UO2 2 - O 4.085602 1.361868 6.809337 UO2 2 - O 1.361868 4.085602 9.533072 UO2 2 - O 4.085602 1.361868 9.533072 UO2 2 - O 4.085602 4.085602 6.809337 UO2 2 - O 4.085602 4.085602 9.533072 UO2 2 - U 0.000000 5.447470 0.000000 UO2 3 - U 0.000000 8.171205 2.723735 UO2 3 - U 2.723735 5.447470 2.723735 UO2 3 - U 2.723735 8.171205 0.000000 UO2 3 - O 1.361868 6.809337 1.361868 UO2 3 - O 1.361868 6.809337 4.085602 UO2 3 - O 1.361868 9.533072 1.361868 UO2 3 - O 4.085602 6.809337 1.361868 UO2 3 - O 1.361868 9.533072 4.085602 UO2 3 - O 4.085602 6.809337 4.085602 UO2 3 - O 4.085602 9.533072 1.361868 UO2 3 - O 4.085602 9.533072 4.085602 UO2 3 - U 0.000000 5.447470 5.447470 UO2 4 - U 0.000000 8.171205 8.171205 UO2 4 - U 2.723735 5.447470 8.171205 UO2 4 - U 2.723735 8.171205 5.447470 UO2 4 - O 1.361868 6.809337 6.809337 UO2 4 - O 1.361868 6.809337 9.533072 UO2 4 - O 1.361868 9.533072 6.809337 UO2 4 - O 4.085602 6.809337 6.809337 UO2 4 - O 1.361868 9.533072 9.533072 UO2 4 - O 4.085602 6.809337 9.533072 UO2 4 - O 4.085602 9.533072 6.809337 UO2 4 - O 4.085602 9.533072 9.533072 UO2 4 - U 5.447470 0.000000 0.000000 UO2 5 - U 5.447470 2.723735 2.723735 UO2 5 - U 8.171205 0.000000 2.723735 UO2 5 - U 8.171205 2.723735 0.000000 UO2 5 - O 6.809337 1.361868 1.361868 UO2 5 - O 6.809337 1.361868 4.085602 UO2 5 - O 6.809337 4.085602 1.361868 UO2 5 - O 9.533072 1.361868 1.361868 UO2 5 - O 6.809337 4.085602 4.085602 UO2 5 - O 9.533072 1.361868 4.085602 UO2 5 - O 9.533072 4.085602 1.361868 UO2 5 - O 9.533072 4.085602 4.085602 UO2 5 - U 5.447470 0.000000 5.447470 UO2 6 - U 5.447470 2.723735 8.171205 UO2 6 - U 8.171205 0.000000 8.171205 UO2 6 - U 8.171205 2.723735 5.447470 UO2 6 - O 6.809337 1.361868 6.809337 UO2 6 - O 6.809337 1.361868 9.533072 UO2 6 - O 6.809337 4.085602 6.809337 UO2 6 - O 9.533072 1.361868 6.809337 UO2 6 - O 6.809337 4.085602 9.533072 UO2 6 - O 9.533072 1.361868 9.533072 UO2 6 - O 9.533072 4.085602 6.809337 UO2 6 - O 9.533072 4.085602 9.533072 UO2 6 - U 5.447470 5.447470 0.000000 UO2 7 - U 5.447470 8.171205 2.723735 UO2 7 - U 8.171205 5.447470 2.723735 UO2 7 - U 8.171205 8.171205 0.000000 UO2 7 - O 6.809337 6.809337 1.361868 UO2 7 - O 6.809337 6.809337 4.085602 UO2 7 - O 6.809337 9.533072 1.361868 UO2 7 - O 9.533072 6.809337 1.361868 UO2 7 - O 6.809337 9.533072 4.085602 UO2 7 - O 9.533072 6.809337 4.085602 UO2 7 - O 9.533072 9.533072 1.361868 UO2 7 - O 9.533072 9.533072 4.085602 UO2 7 - U 5.447470 5.447470 5.447470 UO2 8 - U 5.447470 8.171205 8.171205 UO2 8 - U 8.171205 5.447470 8.171205 UO2 8 - U 8.171205 8.171205 5.447470 UO2 8 - O 6.809337 6.809337 6.809337 UO2 8 - O 6.809337 6.809337 9.533072 UO2 8 - O 6.809337 9.533072 6.809337 UO2 8 - O 9.533072 6.809337 6.809337 UO2 8 - O 6.809337 9.533072 9.533072 UO2 8 - O 9.533072 6.809337 9.533072 UO2 8 - O 9.533072 9.533072 6.809337 UO2 8 - O 9.533072 9.533072 9.533072 UO2 8 - &END COORD + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE [K] 300.0 + TIMESTEP [fs] 0.5 + &END MD &PRINT - &TOPOLOGY_INFO - XYZ_INFO - &END + &CELL OFF + &EACH + MD 1 + &END EACH + &END CELL + &RESTART + ADD_LAST NUMERIC + BACKUP_COPIES 1 + SPLIT_RESTART_FILE + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY ON + &EACH + MD 5 + &END EACH + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS +&END MOTION + +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM U + CHARGE +3.227252 + &END CHARGE + &CHARGE + ATOM O + CHARGE -1.613626 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 11272.6 + ATOMS O O + B [angstrom^-1] 1/0.1363 + C [eV*angstrom^6] 134.0 + R1 [angstrom] 1.2 + R2 [angstrom] 2.1 + R3 [angstrom] 2.6 + RCUT [angstrom] 5.2 + &END BUCK4RANGES + &WILLIAMS + A [eV] 566.498 + ATOMS O U + B [angstrom^-1] 1/0.42056 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE replicated + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &PRINT + &GRID_INFORMATION OFF + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + MD 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + MD 1 + &END EACH + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + ABC 10.8949 10.8949 10.8949 + &END CELL + &COORD + U 0.000000 0.000000 0.000000 UO2 1 + U 0.000000 2.723735 2.723735 UO2 1 + U 2.723735 0.000000 2.723735 UO2 1 + U 2.723735 2.723735 0.000000 UO2 1 + O 1.361868 1.361868 1.361868 UO2 1 + O 1.361868 1.361868 4.085602 UO2 1 + O 1.361868 4.085602 1.361868 UO2 1 + O 4.085602 1.361868 1.361868 UO2 1 + O 1.361868 4.085602 4.085602 UO2 1 + O 4.085602 1.361868 4.085602 UO2 1 + O 4.085602 4.085602 1.361868 UO2 1 + O 4.085602 4.085602 4.085602 UO2 1 + U 0.000000 0.000000 5.447470 UO2 2 + U 0.000000 2.723735 8.171205 UO2 2 + U 2.723735 0.000000 8.171205 UO2 2 + U 2.723735 2.723735 5.447470 UO2 2 + O 1.361868 1.361868 6.809337 UO2 2 + O 1.361868 1.361868 9.533072 UO2 2 + O 1.361868 4.085602 6.809337 UO2 2 + O 4.085602 1.361868 6.809337 UO2 2 + O 1.361868 4.085602 9.533072 UO2 2 + O 4.085602 1.361868 9.533072 UO2 2 + O 4.085602 4.085602 6.809337 UO2 2 + O 4.085602 4.085602 9.533072 UO2 2 + U 0.000000 5.447470 0.000000 UO2 3 + U 0.000000 8.171205 2.723735 UO2 3 + U 2.723735 5.447470 2.723735 UO2 3 + U 2.723735 8.171205 0.000000 UO2 3 + O 1.361868 6.809337 1.361868 UO2 3 + O 1.361868 6.809337 4.085602 UO2 3 + O 1.361868 9.533072 1.361868 UO2 3 + O 4.085602 6.809337 1.361868 UO2 3 + O 1.361868 9.533072 4.085602 UO2 3 + O 4.085602 6.809337 4.085602 UO2 3 + O 4.085602 9.533072 1.361868 UO2 3 + O 4.085602 9.533072 4.085602 UO2 3 + U 0.000000 5.447470 5.447470 UO2 4 + U 0.000000 8.171205 8.171205 UO2 4 + U 2.723735 5.447470 8.171205 UO2 4 + U 2.723735 8.171205 5.447470 UO2 4 + O 1.361868 6.809337 6.809337 UO2 4 + O 1.361868 6.809337 9.533072 UO2 4 + O 1.361868 9.533072 6.809337 UO2 4 + O 4.085602 6.809337 6.809337 UO2 4 + O 1.361868 9.533072 9.533072 UO2 4 + O 4.085602 6.809337 9.533072 UO2 4 + O 4.085602 9.533072 6.809337 UO2 4 + O 4.085602 9.533072 9.533072 UO2 4 + U 5.447470 0.000000 0.000000 UO2 5 + U 5.447470 2.723735 2.723735 UO2 5 + U 8.171205 0.000000 2.723735 UO2 5 + U 8.171205 2.723735 0.000000 UO2 5 + O 6.809337 1.361868 1.361868 UO2 5 + O 6.809337 1.361868 4.085602 UO2 5 + O 6.809337 4.085602 1.361868 UO2 5 + O 9.533072 1.361868 1.361868 UO2 5 + O 6.809337 4.085602 4.085602 UO2 5 + O 9.533072 1.361868 4.085602 UO2 5 + O 9.533072 4.085602 1.361868 UO2 5 + O 9.533072 4.085602 4.085602 UO2 5 + U 5.447470 0.000000 5.447470 UO2 6 + U 5.447470 2.723735 8.171205 UO2 6 + U 8.171205 0.000000 8.171205 UO2 6 + U 8.171205 2.723735 5.447470 UO2 6 + O 6.809337 1.361868 6.809337 UO2 6 + O 6.809337 1.361868 9.533072 UO2 6 + O 6.809337 4.085602 6.809337 UO2 6 + O 9.533072 1.361868 6.809337 UO2 6 + O 6.809337 4.085602 9.533072 UO2 6 + O 9.533072 1.361868 9.533072 UO2 6 + O 9.533072 4.085602 6.809337 UO2 6 + O 9.533072 4.085602 9.533072 UO2 6 + U 5.447470 5.447470 0.000000 UO2 7 + U 5.447470 8.171205 2.723735 UO2 7 + U 8.171205 5.447470 2.723735 UO2 7 + U 8.171205 8.171205 0.000000 UO2 7 + O 6.809337 6.809337 1.361868 UO2 7 + O 6.809337 6.809337 4.085602 UO2 7 + O 6.809337 9.533072 1.361868 UO2 7 + O 9.533072 6.809337 1.361868 UO2 7 + O 6.809337 9.533072 4.085602 UO2 7 + O 9.533072 6.809337 4.085602 UO2 7 + O 9.533072 9.533072 1.361868 UO2 7 + O 9.533072 9.533072 4.085602 UO2 7 + U 5.447470 5.447470 5.447470 UO2 8 + U 5.447470 8.171205 8.171205 UO2 8 + U 8.171205 5.447470 8.171205 UO2 8 + U 8.171205 8.171205 5.447470 UO2 8 + O 6.809337 6.809337 6.809337 UO2 8 + O 6.809337 6.809337 9.533072 UO2 8 + O 6.809337 9.533072 6.809337 UO2 8 + O 9.533072 6.809337 6.809337 UO2 8 + O 6.809337 9.533072 9.533072 UO2 8 + O 9.533072 6.809337 9.533072 UO2 8 + O 9.533072 9.533072 6.809337 UO2 8 + O 9.533072 9.533072 9.533072 UO2 8 + &END COORD + &PRINT + &TOPOLOGY_INFO + XYZ_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-2.inp b/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-2.inp index dddf8f32a5..623f49e47a 100644 --- a/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-2.inp +++ b/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-2.inp @@ -1,245 +1,248 @@ #CPQA DEPENDS UO2-2x2x2-nocs2cs-nve-1.inp &GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL medium PROJECT UO2-2x2x2-nocs2cs-nve - FLUSH_SHOULD_FLUSH - PRINT_LEVEL medium - RUN_TYPE md + RUN_TYPE md &END GLOBAL + &EXT_RESTART - RESTART_FILE_NAME UO2-2x2x2-nocs2cs-nve-1.restart - BINARY_RESTART_FILE_NAME UO2-2x2x2-nocs2cs-nve-1.restart.bin + BINARY_RESTART_FILE_NAME UO2-2x2x2-nocs2cs-nve-1.restart.bin + RESTART_FILE_NAME UO2-2x2x2-nocs2cs-nve-1.restart &END EXT_RESTART + &MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP [fs] 0.5 - TEMPERATURE [K] 300.0 - &END MD - &PRINT - &CELL OFF - &EACH - MD 1 - &END EACH - &END CELL - &RESTART - ADD_LAST NUMERIC - BACKUP_COPIES 1 - SPLIT_RESTART_FILE - &EACH - MD 5 - &END EACH - &END RESTART - &RESTART_HISTORY ON - &EACH - MD 5 - &END EACH - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &SHELL O - CORE_CHARGE +1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 70.824 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &SHELL U - CORE_CHARGE -2.84 - SHELL_CHARGE +6.84 - MASS_FRACTION 0.01 - SPRING [eV*angstrom^-2] 171.556 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 20908.03 - B [angstrom^-1] 1/0.129629 - C [eV*angstrom^6] 229.04 - R1 [angstrom] 1.17 - R2 [angstrom] 1.62 - R3 [angstrom] 2.84 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 844.41 - B [angstrom^-1] 1/0.425243 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &PRINT - &GRID_INFORMATION OFF - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - MD 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - MD 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - ABC 10.8949 10.8949 10.8949 - &END CELL - &COORD - U 0.000000 0.000000 0.000000 UO2 1 - U 0.000000 2.723735 2.723735 UO2 1 - U 2.723735 0.000000 2.723735 UO2 1 - U 2.723735 2.723735 0.000000 UO2 1 - O 1.361868 1.361868 1.361868 UO2 1 - O 1.361868 1.361868 4.085602 UO2 1 - O 1.361868 4.085602 1.361868 UO2 1 - O 4.085602 1.361868 1.361868 UO2 1 - O 1.361868 4.085602 4.085602 UO2 1 - O 4.085602 1.361868 4.085602 UO2 1 - O 4.085602 4.085602 1.361868 UO2 1 - O 4.085602 4.085602 4.085602 UO2 1 - U 0.000000 0.000000 5.447470 UO2 2 - U 0.000000 2.723735 8.171205 UO2 2 - U 2.723735 0.000000 8.171205 UO2 2 - U 2.723735 2.723735 5.447470 UO2 2 - O 1.361868 1.361868 6.809337 UO2 2 - O 1.361868 1.361868 9.533072 UO2 2 - O 1.361868 4.085602 6.809337 UO2 2 - O 4.085602 1.361868 6.809337 UO2 2 - O 1.361868 4.085602 9.533072 UO2 2 - O 4.085602 1.361868 9.533072 UO2 2 - O 4.085602 4.085602 6.809337 UO2 2 - O 4.085602 4.085602 9.533072 UO2 2 - U 0.000000 5.447470 0.000000 UO2 3 - U 0.000000 8.171205 2.723735 UO2 3 - U 2.723735 5.447470 2.723735 UO2 3 - U 2.723735 8.171205 0.000000 UO2 3 - O 1.361868 6.809337 1.361868 UO2 3 - O 1.361868 6.809337 4.085602 UO2 3 - O 1.361868 9.533072 1.361868 UO2 3 - O 4.085602 6.809337 1.361868 UO2 3 - O 1.361868 9.533072 4.085602 UO2 3 - O 4.085602 6.809337 4.085602 UO2 3 - O 4.085602 9.533072 1.361868 UO2 3 - O 4.085602 9.533072 4.085602 UO2 3 - U 0.000000 5.447470 5.447470 UO2 4 - U 0.000000 8.171205 8.171205 UO2 4 - U 2.723735 5.447470 8.171205 UO2 4 - U 2.723735 8.171205 5.447470 UO2 4 - O 1.361868 6.809337 6.809337 UO2 4 - O 1.361868 6.809337 9.533072 UO2 4 - O 1.361868 9.533072 6.809337 UO2 4 - O 4.085602 6.809337 6.809337 UO2 4 - O 1.361868 9.533072 9.533072 UO2 4 - O 4.085602 6.809337 9.533072 UO2 4 - O 4.085602 9.533072 6.809337 UO2 4 - O 4.085602 9.533072 9.533072 UO2 4 - U 5.447470 0.000000 0.000000 UO2 5 - U 5.447470 2.723735 2.723735 UO2 5 - U 8.171205 0.000000 2.723735 UO2 5 - U 8.171205 2.723735 0.000000 UO2 5 - O 6.809337 1.361868 1.361868 UO2 5 - O 6.809337 1.361868 4.085602 UO2 5 - O 6.809337 4.085602 1.361868 UO2 5 - O 9.533072 1.361868 1.361868 UO2 5 - O 6.809337 4.085602 4.085602 UO2 5 - O 9.533072 1.361868 4.085602 UO2 5 - O 9.533072 4.085602 1.361868 UO2 5 - O 9.533072 4.085602 4.085602 UO2 5 - U 5.447470 0.000000 5.447470 UO2 6 - U 5.447470 2.723735 8.171205 UO2 6 - U 8.171205 0.000000 8.171205 UO2 6 - U 8.171205 2.723735 5.447470 UO2 6 - O 6.809337 1.361868 6.809337 UO2 6 - O 6.809337 1.361868 9.533072 UO2 6 - O 6.809337 4.085602 6.809337 UO2 6 - O 9.533072 1.361868 6.809337 UO2 6 - O 6.809337 4.085602 9.533072 UO2 6 - O 9.533072 1.361868 9.533072 UO2 6 - O 9.533072 4.085602 6.809337 UO2 6 - O 9.533072 4.085602 9.533072 UO2 6 - U 5.447470 5.447470 0.000000 UO2 7 - U 5.447470 8.171205 2.723735 UO2 7 - U 8.171205 5.447470 2.723735 UO2 7 - U 8.171205 8.171205 0.000000 UO2 7 - O 6.809337 6.809337 1.361868 UO2 7 - O 6.809337 6.809337 4.085602 UO2 7 - O 6.809337 9.533072 1.361868 UO2 7 - O 9.533072 6.809337 1.361868 UO2 7 - O 6.809337 9.533072 4.085602 UO2 7 - O 9.533072 6.809337 4.085602 UO2 7 - O 9.533072 9.533072 1.361868 UO2 7 - O 9.533072 9.533072 4.085602 UO2 7 - U 5.447470 5.447470 5.447470 UO2 8 - U 5.447470 8.171205 8.171205 UO2 8 - U 8.171205 5.447470 8.171205 UO2 8 - U 8.171205 8.171205 5.447470 UO2 8 - O 6.809337 6.809337 6.809337 UO2 8 - O 6.809337 6.809337 9.533072 UO2 8 - O 6.809337 9.533072 6.809337 UO2 8 - O 9.533072 6.809337 6.809337 UO2 8 - O 6.809337 9.533072 9.533072 UO2 8 - O 9.533072 6.809337 9.533072 UO2 8 - O 9.533072 9.533072 6.809337 UO2 8 - O 9.533072 9.533072 9.533072 UO2 8 - &END COORD + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE [K] 300.0 + TIMESTEP [fs] 0.5 + &END MD &PRINT - &TOPOLOGY_INFO - XYZ_INFO - &END + &CELL OFF + &EACH + MD 1 + &END EACH + &END CELL + &RESTART + ADD_LAST NUMERIC + BACKUP_COPIES 1 + SPLIT_RESTART_FILE + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY ON + &EACH + MD 5 + &END EACH + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS +&END MOTION + +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 1/0.129629 + C [eV*angstrom^6] 229.04 + R1 [angstrom] 1.17 + R2 [angstrom] 1.62 + R3 [angstrom] 2.84 + RCUT [angstrom] 5.2 + &END BUCK4RANGES + &WILLIAMS + A [eV] 844.41 + ATOMS O U + B [angstrom^-1] 1/0.425243 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +1.186267 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL + &SHELL U + CORE_CHARGE -2.84 + MASS_FRACTION 0.01 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE +6.84 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE replicated + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &PRINT + &GRID_INFORMATION OFF + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + MD 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + MD 1 + &END EACH + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + ABC 10.8949 10.8949 10.8949 + &END CELL + &COORD + U 0.000000 0.000000 0.000000 UO2 1 + U 0.000000 2.723735 2.723735 UO2 1 + U 2.723735 0.000000 2.723735 UO2 1 + U 2.723735 2.723735 0.000000 UO2 1 + O 1.361868 1.361868 1.361868 UO2 1 + O 1.361868 1.361868 4.085602 UO2 1 + O 1.361868 4.085602 1.361868 UO2 1 + O 4.085602 1.361868 1.361868 UO2 1 + O 1.361868 4.085602 4.085602 UO2 1 + O 4.085602 1.361868 4.085602 UO2 1 + O 4.085602 4.085602 1.361868 UO2 1 + O 4.085602 4.085602 4.085602 UO2 1 + U 0.000000 0.000000 5.447470 UO2 2 + U 0.000000 2.723735 8.171205 UO2 2 + U 2.723735 0.000000 8.171205 UO2 2 + U 2.723735 2.723735 5.447470 UO2 2 + O 1.361868 1.361868 6.809337 UO2 2 + O 1.361868 1.361868 9.533072 UO2 2 + O 1.361868 4.085602 6.809337 UO2 2 + O 4.085602 1.361868 6.809337 UO2 2 + O 1.361868 4.085602 9.533072 UO2 2 + O 4.085602 1.361868 9.533072 UO2 2 + O 4.085602 4.085602 6.809337 UO2 2 + O 4.085602 4.085602 9.533072 UO2 2 + U 0.000000 5.447470 0.000000 UO2 3 + U 0.000000 8.171205 2.723735 UO2 3 + U 2.723735 5.447470 2.723735 UO2 3 + U 2.723735 8.171205 0.000000 UO2 3 + O 1.361868 6.809337 1.361868 UO2 3 + O 1.361868 6.809337 4.085602 UO2 3 + O 1.361868 9.533072 1.361868 UO2 3 + O 4.085602 6.809337 1.361868 UO2 3 + O 1.361868 9.533072 4.085602 UO2 3 + O 4.085602 6.809337 4.085602 UO2 3 + O 4.085602 9.533072 1.361868 UO2 3 + O 4.085602 9.533072 4.085602 UO2 3 + U 0.000000 5.447470 5.447470 UO2 4 + U 0.000000 8.171205 8.171205 UO2 4 + U 2.723735 5.447470 8.171205 UO2 4 + U 2.723735 8.171205 5.447470 UO2 4 + O 1.361868 6.809337 6.809337 UO2 4 + O 1.361868 6.809337 9.533072 UO2 4 + O 1.361868 9.533072 6.809337 UO2 4 + O 4.085602 6.809337 6.809337 UO2 4 + O 1.361868 9.533072 9.533072 UO2 4 + O 4.085602 6.809337 9.533072 UO2 4 + O 4.085602 9.533072 6.809337 UO2 4 + O 4.085602 9.533072 9.533072 UO2 4 + U 5.447470 0.000000 0.000000 UO2 5 + U 5.447470 2.723735 2.723735 UO2 5 + U 8.171205 0.000000 2.723735 UO2 5 + U 8.171205 2.723735 0.000000 UO2 5 + O 6.809337 1.361868 1.361868 UO2 5 + O 6.809337 1.361868 4.085602 UO2 5 + O 6.809337 4.085602 1.361868 UO2 5 + O 9.533072 1.361868 1.361868 UO2 5 + O 6.809337 4.085602 4.085602 UO2 5 + O 9.533072 1.361868 4.085602 UO2 5 + O 9.533072 4.085602 1.361868 UO2 5 + O 9.533072 4.085602 4.085602 UO2 5 + U 5.447470 0.000000 5.447470 UO2 6 + U 5.447470 2.723735 8.171205 UO2 6 + U 8.171205 0.000000 8.171205 UO2 6 + U 8.171205 2.723735 5.447470 UO2 6 + O 6.809337 1.361868 6.809337 UO2 6 + O 6.809337 1.361868 9.533072 UO2 6 + O 6.809337 4.085602 6.809337 UO2 6 + O 9.533072 1.361868 6.809337 UO2 6 + O 6.809337 4.085602 9.533072 UO2 6 + O 9.533072 1.361868 9.533072 UO2 6 + O 9.533072 4.085602 6.809337 UO2 6 + O 9.533072 4.085602 9.533072 UO2 6 + U 5.447470 5.447470 0.000000 UO2 7 + U 5.447470 8.171205 2.723735 UO2 7 + U 8.171205 5.447470 2.723735 UO2 7 + U 8.171205 8.171205 0.000000 UO2 7 + O 6.809337 6.809337 1.361868 UO2 7 + O 6.809337 6.809337 4.085602 UO2 7 + O 6.809337 9.533072 1.361868 UO2 7 + O 9.533072 6.809337 1.361868 UO2 7 + O 6.809337 9.533072 4.085602 UO2 7 + O 9.533072 6.809337 4.085602 UO2 7 + O 9.533072 9.533072 1.361868 UO2 7 + O 9.533072 9.533072 4.085602 UO2 7 + U 5.447470 5.447470 5.447470 UO2 8 + U 5.447470 8.171205 8.171205 UO2 8 + U 8.171205 5.447470 8.171205 UO2 8 + U 8.171205 8.171205 5.447470 UO2 8 + O 6.809337 6.809337 6.809337 UO2 8 + O 6.809337 6.809337 9.533072 UO2 8 + O 6.809337 9.533072 6.809337 UO2 8 + O 9.533072 6.809337 6.809337 UO2 8 + O 6.809337 9.533072 9.533072 UO2 8 + O 9.533072 6.809337 9.533072 UO2 8 + O 9.533072 9.533072 6.809337 UO2 8 + O 9.533072 9.533072 9.533072 UO2 8 + &END COORD + &PRINT + &TOPOLOGY_INFO + XYZ_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-3.inp b/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-3.inp index 4ab5a85ca3..bbab9fdd8f 100644 --- a/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-3.inp +++ b/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-3.inp @@ -1,239 +1,242 @@ #CPQA DEPENDS UO2-2x2x2-nocs2cs-nve-2.inp &GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL medium PROJECT UO2-2x2x2-nocs2cs-nve - FLUSH_SHOULD_FLUSH - PRINT_LEVEL medium - RUN_TYPE md + RUN_TYPE md &END GLOBAL + &EXT_RESTART - RESTART_FILE_NAME UO2-2x2x2-nocs2cs-nve-1.restart - BINARY_RESTART_FILE_NAME UO2-2x2x2-nocs2cs-nve-1.restart.bin + BINARY_RESTART_FILE_NAME UO2-2x2x2-nocs2cs-nve-1.restart.bin + RESTART_FILE_NAME UO2-2x2x2-nocs2cs-nve-1.restart &END EXT_RESTART + &MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP [fs] 0.5 - TEMPERATURE [K] 300.0 - &END MD - &PRINT - &CELL OFF - &EACH - MD 1 - &END EACH - &END CELL - &RESTART - ADD_LAST NUMERIC - BACKUP_COPIES 1 - SPLIT_RESTART_FILE - &EACH - MD 5 - &END EACH - &END RESTART - &RESTART_HISTORY ON - &EACH - MD 5 - &END EACH - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM U - CHARGE +3.227252 - &END CHARGE - &CHARGE - ATOM O - CHARGE -1.613626 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 566.498 - B [angstrom^-1] 1/0.42056 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &PRINT - &GRID_INFORMATION OFF - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - MD 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - MD 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - ABC 10.8949 10.8949 10.8949 - &END CELL - &COORD - U 0.000000 0.000000 0.000000 UO2 1 - U 0.000000 2.723735 2.723735 UO2 1 - U 2.723735 0.000000 2.723735 UO2 1 - U 2.723735 2.723735 0.000000 UO2 1 - O 1.361868 1.361868 1.361868 UO2 1 - O 1.361868 1.361868 4.085602 UO2 1 - O 1.361868 4.085602 1.361868 UO2 1 - O 4.085602 1.361868 1.361868 UO2 1 - O 1.361868 4.085602 4.085602 UO2 1 - O 4.085602 1.361868 4.085602 UO2 1 - O 4.085602 4.085602 1.361868 UO2 1 - O 4.085602 4.085602 4.085602 UO2 1 - U 0.000000 0.000000 5.447470 UO2 2 - U 0.000000 2.723735 8.171205 UO2 2 - U 2.723735 0.000000 8.171205 UO2 2 - U 2.723735 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&MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE [K] 300.0 + TIMESTEP [fs] 0.5 + &END MD &PRINT - &TOPOLOGY_INFO - XYZ_INFO - &END + &CELL OFF + &EACH + MD 1 + &END EACH + &END CELL + &RESTART + ADD_LAST NUMERIC + BACKUP_COPIES 1 + SPLIT_RESTART_FILE + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY ON + &EACH + MD 5 + &END EACH + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS +&END MOTION + +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM U + CHARGE +3.227252 + &END CHARGE + &CHARGE + ATOM O + CHARGE -1.613626 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 11272.6 + ATOMS O O + B [angstrom^-1] 1/0.1363 + C [eV*angstrom^6] 134.0 + R1 [angstrom] 1.2 + R2 [angstrom] 2.1 + R3 [angstrom] 2.6 + RCUT [angstrom] 5.2 + &END BUCK4RANGES + &WILLIAMS + A [eV] 566.498 + ATOMS O U + B [angstrom^-1] 1/0.42056 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE replicated + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &PRINT + &GRID_INFORMATION OFF + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + MD 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + MD 1 + &END EACH + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + ABC 10.8949 10.8949 10.8949 + &END CELL + &COORD + U 0.000000 0.000000 0.000000 UO2 1 + U 0.000000 2.723735 2.723735 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UO2 5 + O 6.809337 4.085602 4.085602 UO2 5 + O 9.533072 1.361868 4.085602 UO2 5 + O 9.533072 4.085602 1.361868 UO2 5 + O 9.533072 4.085602 4.085602 UO2 5 + U 5.447470 0.000000 5.447470 UO2 6 + U 5.447470 2.723735 8.171205 UO2 6 + U 8.171205 0.000000 8.171205 UO2 6 + U 8.171205 2.723735 5.447470 UO2 6 + O 6.809337 1.361868 6.809337 UO2 6 + O 6.809337 1.361868 9.533072 UO2 6 + O 6.809337 4.085602 6.809337 UO2 6 + O 9.533072 1.361868 6.809337 UO2 6 + O 6.809337 4.085602 9.533072 UO2 6 + O 9.533072 1.361868 9.533072 UO2 6 + O 9.533072 4.085602 6.809337 UO2 6 + O 9.533072 4.085602 9.533072 UO2 6 + U 5.447470 5.447470 0.000000 UO2 7 + U 5.447470 8.171205 2.723735 UO2 7 + U 8.171205 5.447470 2.723735 UO2 7 + U 8.171205 8.171205 0.000000 UO2 7 + O 6.809337 6.809337 1.361868 UO2 7 + O 6.809337 6.809337 4.085602 UO2 7 + O 6.809337 9.533072 1.361868 UO2 7 + O 9.533072 6.809337 1.361868 UO2 7 + O 6.809337 9.533072 4.085602 UO2 7 + O 9.533072 6.809337 4.085602 UO2 7 + O 9.533072 9.533072 1.361868 UO2 7 + O 9.533072 9.533072 4.085602 UO2 7 + U 5.447470 5.447470 5.447470 UO2 8 + U 5.447470 8.171205 8.171205 UO2 8 + U 8.171205 5.447470 8.171205 UO2 8 + U 8.171205 8.171205 5.447470 UO2 8 + O 6.809337 6.809337 6.809337 UO2 8 + O 6.809337 6.809337 9.533072 UO2 8 + O 6.809337 9.533072 6.809337 UO2 8 + O 9.533072 6.809337 6.809337 UO2 8 + O 6.809337 9.533072 9.533072 UO2 8 + O 9.533072 6.809337 9.533072 UO2 8 + O 9.533072 9.533072 6.809337 UO2 8 + O 9.533072 9.533072 9.533072 UO2 8 + &END COORD + &PRINT + &TOPOLOGY_INFO + XYZ_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-1.inp b/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-1.inp index 3f9a270869..cd94163f2b 100644 --- a/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-1.inp +++ b/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-1.inp @@ -1,239 +1,241 @@ &GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL medium PROJECT UO2-2x2x2-nocs2cs-nvt - FLUSH_SHOULD_FLUSH - PRINT_LEVEL medium - RUN_TYPE md + RUN_TYPE md &END GLOBAL + &MOTION - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP [fs] 0.5 - TEMPERATURE [K] 300.0 - &THERMOSTAT - REGION MASSIVE - &NOSE - &END NOSE - &END THERMOSTAT - &END MD - &PRINT - &CELL OFF - &EACH - MD 1 - &END EACH - &END CELL - &RESTART - ADD_LAST NUMERIC - BACKUP_COPIES 1 - SPLIT_RESTART_FILE - &EACH - MD 5 - &END EACH - &END RESTART - &RESTART_HISTORY ON - &EACH - MD 5 - &END EACH - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM U - CHARGE +3.227252 - &END CHARGE - &CHARGE - ATOM O - CHARGE -1.613626 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 566.498 - B [angstrom^-1] 1/0.42056 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &PRINT - &GRID_INFORMATION OFF - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - MD 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - MD 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - ABC 10.8949 10.8949 10.8949 - &END CELL - &COORD - U 0.000000 0.000000 0.000000 UO2 1 - U 0.000000 2.723735 2.723735 UO2 1 - U 2.723735 0.000000 2.723735 UO2 1 - U 2.723735 2.723735 0.000000 UO2 1 - O 1.361868 1.361868 1.361868 UO2 1 - O 1.361868 1.361868 4.085602 UO2 1 - O 1.361868 4.085602 1.361868 UO2 1 - O 4.085602 1.361868 1.361868 UO2 1 - O 1.361868 4.085602 4.085602 UO2 1 - O 4.085602 1.361868 4.085602 UO2 1 - O 4.085602 4.085602 1.361868 UO2 1 - O 4.085602 4.085602 4.085602 UO2 1 - U 0.000000 0.000000 5.447470 UO2 2 - U 0.000000 2.723735 8.171205 UO2 2 - U 2.723735 0.000000 8.171205 UO2 2 - U 2.723735 2.723735 5.447470 UO2 2 - O 1.361868 1.361868 6.809337 UO2 2 - O 1.361868 1.361868 9.533072 UO2 2 - O 1.361868 4.085602 6.809337 UO2 2 - O 4.085602 1.361868 6.809337 UO2 2 - O 1.361868 4.085602 9.533072 UO2 2 - O 4.085602 1.361868 9.533072 UO2 2 - O 4.085602 4.085602 6.809337 UO2 2 - O 4.085602 4.085602 9.533072 UO2 2 - U 0.000000 5.447470 0.000000 UO2 3 - U 0.000000 8.171205 2.723735 UO2 3 - U 2.723735 5.447470 2.723735 UO2 3 - U 2.723735 8.171205 0.000000 UO2 3 - O 1.361868 6.809337 1.361868 UO2 3 - O 1.361868 6.809337 4.085602 UO2 3 - O 1.361868 9.533072 1.361868 UO2 3 - O 4.085602 6.809337 1.361868 UO2 3 - O 1.361868 9.533072 4.085602 UO2 3 - O 4.085602 6.809337 4.085602 UO2 3 - O 4.085602 9.533072 1.361868 UO2 3 - O 4.085602 9.533072 4.085602 UO2 3 - U 0.000000 5.447470 5.447470 UO2 4 - U 0.000000 8.171205 8.171205 UO2 4 - U 2.723735 5.447470 8.171205 UO2 4 - U 2.723735 8.171205 5.447470 UO2 4 - O 1.361868 6.809337 6.809337 UO2 4 - O 1.361868 6.809337 9.533072 UO2 4 - O 1.361868 9.533072 6.809337 UO2 4 - O 4.085602 6.809337 6.809337 UO2 4 - O 1.361868 9.533072 9.533072 UO2 4 - O 4.085602 6.809337 9.533072 UO2 4 - O 4.085602 9.533072 6.809337 UO2 4 - O 4.085602 9.533072 9.533072 UO2 4 - U 5.447470 0.000000 0.000000 UO2 5 - U 5.447470 2.723735 2.723735 UO2 5 - U 8.171205 0.000000 2.723735 UO2 5 - U 8.171205 2.723735 0.000000 UO2 5 - O 6.809337 1.361868 1.361868 UO2 5 - O 6.809337 1.361868 4.085602 UO2 5 - O 6.809337 4.085602 1.361868 UO2 5 - O 9.533072 1.361868 1.361868 UO2 5 - O 6.809337 4.085602 4.085602 UO2 5 - O 9.533072 1.361868 4.085602 UO2 5 - O 9.533072 4.085602 1.361868 UO2 5 - O 9.533072 4.085602 4.085602 UO2 5 - U 5.447470 0.000000 5.447470 UO2 6 - U 5.447470 2.723735 8.171205 UO2 6 - U 8.171205 0.000000 8.171205 UO2 6 - U 8.171205 2.723735 5.447470 UO2 6 - O 6.809337 1.361868 6.809337 UO2 6 - O 6.809337 1.361868 9.533072 UO2 6 - O 6.809337 4.085602 6.809337 UO2 6 - O 9.533072 1.361868 6.809337 UO2 6 - O 6.809337 4.085602 9.533072 UO2 6 - O 9.533072 1.361868 9.533072 UO2 6 - O 9.533072 4.085602 6.809337 UO2 6 - O 9.533072 4.085602 9.533072 UO2 6 - U 5.447470 5.447470 0.000000 UO2 7 - U 5.447470 8.171205 2.723735 UO2 7 - U 8.171205 5.447470 2.723735 UO2 7 - U 8.171205 8.171205 0.000000 UO2 7 - O 6.809337 6.809337 1.361868 UO2 7 - O 6.809337 6.809337 4.085602 UO2 7 - O 6.809337 9.533072 1.361868 UO2 7 - O 9.533072 6.809337 1.361868 UO2 7 - O 6.809337 9.533072 4.085602 UO2 7 - O 9.533072 6.809337 4.085602 UO2 7 - O 9.533072 9.533072 1.361868 UO2 7 - O 9.533072 9.533072 4.085602 UO2 7 - U 5.447470 5.447470 5.447470 UO2 8 - U 5.447470 8.171205 8.171205 UO2 8 - U 8.171205 5.447470 8.171205 UO2 8 - U 8.171205 8.171205 5.447470 UO2 8 - O 6.809337 6.809337 6.809337 UO2 8 - O 6.809337 6.809337 9.533072 UO2 8 - O 6.809337 9.533072 6.809337 UO2 8 - O 9.533072 6.809337 6.809337 UO2 8 - O 6.809337 9.533072 9.533072 UO2 8 - O 9.533072 6.809337 9.533072 UO2 8 - O 9.533072 9.533072 6.809337 UO2 8 - O 9.533072 9.533072 9.533072 UO2 8 - &END COORD + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE [K] 300.0 + TIMESTEP [fs] 0.5 + &THERMOSTAT + REGION MASSIVE + &NOSE + &END NOSE + &END THERMOSTAT + &END MD &PRINT - &TOPOLOGY_INFO - XYZ_INFO - &END + &CELL OFF + &EACH + MD 1 + &END EACH + &END CELL + &RESTART + ADD_LAST NUMERIC + BACKUP_COPIES 1 + SPLIT_RESTART_FILE + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY ON + &EACH + MD 5 + &END EACH + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS +&END MOTION + +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM U + CHARGE +3.227252 + &END CHARGE + &CHARGE + ATOM O + CHARGE -1.613626 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 11272.6 + ATOMS O O + B [angstrom^-1] 1/0.1363 + C [eV*angstrom^6] 134.0 + R1 [angstrom] 1.2 + R2 [angstrom] 2.1 + R3 [angstrom] 2.6 + RCUT [angstrom] 5.2 + &END BUCK4RANGES + &WILLIAMS + A [eV] 566.498 + ATOMS O U + B [angstrom^-1] 1/0.42056 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE replicated + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &PRINT + &GRID_INFORMATION OFF + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + MD 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + MD 1 + &END EACH + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + ABC 10.8949 10.8949 10.8949 + &END CELL + &COORD + U 0.000000 0.000000 0.000000 UO2 1 + U 0.000000 2.723735 2.723735 UO2 1 + U 2.723735 0.000000 2.723735 UO2 1 + U 2.723735 2.723735 0.000000 UO2 1 + O 1.361868 1.361868 1.361868 UO2 1 + O 1.361868 1.361868 4.085602 UO2 1 + O 1.361868 4.085602 1.361868 UO2 1 + O 4.085602 1.361868 1.361868 UO2 1 + O 1.361868 4.085602 4.085602 UO2 1 + O 4.085602 1.361868 4.085602 UO2 1 + O 4.085602 4.085602 1.361868 UO2 1 + O 4.085602 4.085602 4.085602 UO2 1 + U 0.000000 0.000000 5.447470 UO2 2 + U 0.000000 2.723735 8.171205 UO2 2 + U 2.723735 0.000000 8.171205 UO2 2 + U 2.723735 2.723735 5.447470 UO2 2 + O 1.361868 1.361868 6.809337 UO2 2 + O 1.361868 1.361868 9.533072 UO2 2 + O 1.361868 4.085602 6.809337 UO2 2 + O 4.085602 1.361868 6.809337 UO2 2 + O 1.361868 4.085602 9.533072 UO2 2 + O 4.085602 1.361868 9.533072 UO2 2 + O 4.085602 4.085602 6.809337 UO2 2 + O 4.085602 4.085602 9.533072 UO2 2 + U 0.000000 5.447470 0.000000 UO2 3 + U 0.000000 8.171205 2.723735 UO2 3 + U 2.723735 5.447470 2.723735 UO2 3 + U 2.723735 8.171205 0.000000 UO2 3 + O 1.361868 6.809337 1.361868 UO2 3 + O 1.361868 6.809337 4.085602 UO2 3 + O 1.361868 9.533072 1.361868 UO2 3 + O 4.085602 6.809337 1.361868 UO2 3 + O 1.361868 9.533072 4.085602 UO2 3 + O 4.085602 6.809337 4.085602 UO2 3 + O 4.085602 9.533072 1.361868 UO2 3 + O 4.085602 9.533072 4.085602 UO2 3 + U 0.000000 5.447470 5.447470 UO2 4 + U 0.000000 8.171205 8.171205 UO2 4 + U 2.723735 5.447470 8.171205 UO2 4 + U 2.723735 8.171205 5.447470 UO2 4 + O 1.361868 6.809337 6.809337 UO2 4 + O 1.361868 6.809337 9.533072 UO2 4 + O 1.361868 9.533072 6.809337 UO2 4 + O 4.085602 6.809337 6.809337 UO2 4 + O 1.361868 9.533072 9.533072 UO2 4 + O 4.085602 6.809337 9.533072 UO2 4 + O 4.085602 9.533072 6.809337 UO2 4 + O 4.085602 9.533072 9.533072 UO2 4 + U 5.447470 0.000000 0.000000 UO2 5 + U 5.447470 2.723735 2.723735 UO2 5 + U 8.171205 0.000000 2.723735 UO2 5 + U 8.171205 2.723735 0.000000 UO2 5 + O 6.809337 1.361868 1.361868 UO2 5 + O 6.809337 1.361868 4.085602 UO2 5 + O 6.809337 4.085602 1.361868 UO2 5 + O 9.533072 1.361868 1.361868 UO2 5 + O 6.809337 4.085602 4.085602 UO2 5 + O 9.533072 1.361868 4.085602 UO2 5 + O 9.533072 4.085602 1.361868 UO2 5 + O 9.533072 4.085602 4.085602 UO2 5 + U 5.447470 0.000000 5.447470 UO2 6 + U 5.447470 2.723735 8.171205 UO2 6 + U 8.171205 0.000000 8.171205 UO2 6 + U 8.171205 2.723735 5.447470 UO2 6 + O 6.809337 1.361868 6.809337 UO2 6 + O 6.809337 1.361868 9.533072 UO2 6 + O 6.809337 4.085602 6.809337 UO2 6 + O 9.533072 1.361868 6.809337 UO2 6 + O 6.809337 4.085602 9.533072 UO2 6 + O 9.533072 1.361868 9.533072 UO2 6 + O 9.533072 4.085602 6.809337 UO2 6 + O 9.533072 4.085602 9.533072 UO2 6 + U 5.447470 5.447470 0.000000 UO2 7 + U 5.447470 8.171205 2.723735 UO2 7 + U 8.171205 5.447470 2.723735 UO2 7 + U 8.171205 8.171205 0.000000 UO2 7 + O 6.809337 6.809337 1.361868 UO2 7 + O 6.809337 6.809337 4.085602 UO2 7 + O 6.809337 9.533072 1.361868 UO2 7 + O 9.533072 6.809337 1.361868 UO2 7 + O 6.809337 9.533072 4.085602 UO2 7 + O 9.533072 6.809337 4.085602 UO2 7 + O 9.533072 9.533072 1.361868 UO2 7 + O 9.533072 9.533072 4.085602 UO2 7 + U 5.447470 5.447470 5.447470 UO2 8 + U 5.447470 8.171205 8.171205 UO2 8 + U 8.171205 5.447470 8.171205 UO2 8 + U 8.171205 8.171205 5.447470 UO2 8 + O 6.809337 6.809337 6.809337 UO2 8 + O 6.809337 6.809337 9.533072 UO2 8 + O 6.809337 9.533072 6.809337 UO2 8 + O 9.533072 6.809337 6.809337 UO2 8 + O 6.809337 9.533072 9.533072 UO2 8 + O 9.533072 6.809337 9.533072 UO2 8 + O 9.533072 9.533072 6.809337 UO2 8 + O 9.533072 9.533072 9.533072 UO2 8 + &END COORD + &PRINT + &TOPOLOGY_INFO + XYZ_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-2.inp b/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-2.inp index d274715802..013084c2cf 100644 --- a/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-2.inp +++ b/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-2.inp @@ -1,250 +1,253 @@ #CPQA DEPENDS UO2-2x2x2-nocs2cs-nvt-1.inp &GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL medium PROJECT UO2-2x2x2-nocs2cs-nvt - FLUSH_SHOULD_FLUSH - PRINT_LEVEL medium - RUN_TYPE md + RUN_TYPE md &END GLOBAL + &EXT_RESTART - RESTART_FILE_NAME UO2-2x2x2-nocs2cs-nvt-1.restart - BINARY_RESTART_FILE_NAME UO2-2x2x2-nocs2cs-nvt-1.restart.bin + BINARY_RESTART_FILE_NAME UO2-2x2x2-nocs2cs-nvt-1.restart.bin + RESTART_FILE_NAME UO2-2x2x2-nocs2cs-nvt-1.restart &END EXT_RESTART + &MOTION - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP [fs] 0.5 - TEMPERATURE [K] 300.0 - &THERMOSTAT - REGION MASSIVE - &NOSE - &END NOSE - &END THERMOSTAT - &END MD - &PRINT - &CELL OFF - &EACH - MD 1 - &END EACH - &END CELL - &RESTART - ADD_LAST NUMERIC - BACKUP_COPIES 1 - SPLIT_RESTART_FILE - &EACH - MD 5 - &END EACH - &END RESTART - &RESTART_HISTORY ON - &EACH - MD 5 - &END EACH - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &SHELL O - CORE_CHARGE +1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 70.824 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &SHELL U - CORE_CHARGE -2.84 - SHELL_CHARGE +6.84 - MASS_FRACTION 0.01 - SPRING [eV*angstrom^-2] 171.556 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 20908.03 - B [angstrom^-1] 1/0.129629 - C [eV*angstrom^6] 229.04 - R1 [angstrom] 1.17 - R2 [angstrom] 1.62 - R3 [angstrom] 2.84 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 844.41 - B [angstrom^-1] 1/0.425243 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &PRINT - &GRID_INFORMATION OFF - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - MD 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - MD 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - ABC 10.8949 10.8949 10.8949 - &END CELL - &COORD - U 0.000000 0.000000 0.000000 UO2 1 - U 0.000000 2.723735 2.723735 UO2 1 - U 2.723735 0.000000 2.723735 UO2 1 - U 2.723735 2.723735 0.000000 UO2 1 - O 1.361868 1.361868 1.361868 UO2 1 - O 1.361868 1.361868 4.085602 UO2 1 - O 1.361868 4.085602 1.361868 UO2 1 - O 4.085602 1.361868 1.361868 UO2 1 - O 1.361868 4.085602 4.085602 UO2 1 - O 4.085602 1.361868 4.085602 UO2 1 - O 4.085602 4.085602 1.361868 UO2 1 - O 4.085602 4.085602 4.085602 UO2 1 - U 0.000000 0.000000 5.447470 UO2 2 - U 0.000000 2.723735 8.171205 UO2 2 - U 2.723735 0.000000 8.171205 UO2 2 - U 2.723735 2.723735 5.447470 UO2 2 - O 1.361868 1.361868 6.809337 UO2 2 - O 1.361868 1.361868 9.533072 UO2 2 - O 1.361868 4.085602 6.809337 UO2 2 - O 4.085602 1.361868 6.809337 UO2 2 - O 1.361868 4.085602 9.533072 UO2 2 - O 4.085602 1.361868 9.533072 UO2 2 - O 4.085602 4.085602 6.809337 UO2 2 - O 4.085602 4.085602 9.533072 UO2 2 - U 0.000000 5.447470 0.000000 UO2 3 - U 0.000000 8.171205 2.723735 UO2 3 - U 2.723735 5.447470 2.723735 UO2 3 - U 2.723735 8.171205 0.000000 UO2 3 - O 1.361868 6.809337 1.361868 UO2 3 - O 1.361868 6.809337 4.085602 UO2 3 - O 1.361868 9.533072 1.361868 UO2 3 - O 4.085602 6.809337 1.361868 UO2 3 - O 1.361868 9.533072 4.085602 UO2 3 - O 4.085602 6.809337 4.085602 UO2 3 - O 4.085602 9.533072 1.361868 UO2 3 - O 4.085602 9.533072 4.085602 UO2 3 - U 0.000000 5.447470 5.447470 UO2 4 - U 0.000000 8.171205 8.171205 UO2 4 - U 2.723735 5.447470 8.171205 UO2 4 - U 2.723735 8.171205 5.447470 UO2 4 - O 1.361868 6.809337 6.809337 UO2 4 - O 1.361868 6.809337 9.533072 UO2 4 - O 1.361868 9.533072 6.809337 UO2 4 - O 4.085602 6.809337 6.809337 UO2 4 - O 1.361868 9.533072 9.533072 UO2 4 - O 4.085602 6.809337 9.533072 UO2 4 - O 4.085602 9.533072 6.809337 UO2 4 - O 4.085602 9.533072 9.533072 UO2 4 - U 5.447470 0.000000 0.000000 UO2 5 - U 5.447470 2.723735 2.723735 UO2 5 - U 8.171205 0.000000 2.723735 UO2 5 - U 8.171205 2.723735 0.000000 UO2 5 - O 6.809337 1.361868 1.361868 UO2 5 - O 6.809337 1.361868 4.085602 UO2 5 - O 6.809337 4.085602 1.361868 UO2 5 - O 9.533072 1.361868 1.361868 UO2 5 - O 6.809337 4.085602 4.085602 UO2 5 - O 9.533072 1.361868 4.085602 UO2 5 - O 9.533072 4.085602 1.361868 UO2 5 - O 9.533072 4.085602 4.085602 UO2 5 - U 5.447470 0.000000 5.447470 UO2 6 - U 5.447470 2.723735 8.171205 UO2 6 - U 8.171205 0.000000 8.171205 UO2 6 - U 8.171205 2.723735 5.447470 UO2 6 - O 6.809337 1.361868 6.809337 UO2 6 - O 6.809337 1.361868 9.533072 UO2 6 - O 6.809337 4.085602 6.809337 UO2 6 - O 9.533072 1.361868 6.809337 UO2 6 - O 6.809337 4.085602 9.533072 UO2 6 - O 9.533072 1.361868 9.533072 UO2 6 - O 9.533072 4.085602 6.809337 UO2 6 - O 9.533072 4.085602 9.533072 UO2 6 - U 5.447470 5.447470 0.000000 UO2 7 - U 5.447470 8.171205 2.723735 UO2 7 - U 8.171205 5.447470 2.723735 UO2 7 - U 8.171205 8.171205 0.000000 UO2 7 - O 6.809337 6.809337 1.361868 UO2 7 - O 6.809337 6.809337 4.085602 UO2 7 - O 6.809337 9.533072 1.361868 UO2 7 - O 9.533072 6.809337 1.361868 UO2 7 - O 6.809337 9.533072 4.085602 UO2 7 - O 9.533072 6.809337 4.085602 UO2 7 - O 9.533072 9.533072 1.361868 UO2 7 - O 9.533072 9.533072 4.085602 UO2 7 - U 5.447470 5.447470 5.447470 UO2 8 - U 5.447470 8.171205 8.171205 UO2 8 - U 8.171205 5.447470 8.171205 UO2 8 - U 8.171205 8.171205 5.447470 UO2 8 - O 6.809337 6.809337 6.809337 UO2 8 - O 6.809337 6.809337 9.533072 UO2 8 - O 6.809337 9.533072 6.809337 UO2 8 - O 9.533072 6.809337 6.809337 UO2 8 - O 6.809337 9.533072 9.533072 UO2 8 - O 9.533072 6.809337 9.533072 UO2 8 - O 9.533072 9.533072 6.809337 UO2 8 - O 9.533072 9.533072 9.533072 UO2 8 - &END COORD + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE [K] 300.0 + TIMESTEP [fs] 0.5 + &THERMOSTAT + REGION MASSIVE + &NOSE + &END NOSE + &END THERMOSTAT + &END MD &PRINT - &TOPOLOGY_INFO - XYZ_INFO - &END + &CELL OFF + &EACH + MD 1 + &END EACH + &END CELL + &RESTART + ADD_LAST NUMERIC + BACKUP_COPIES 1 + SPLIT_RESTART_FILE + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY ON + &EACH + MD 5 + &END EACH + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS +&END MOTION + +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 1/0.129629 + C [eV*angstrom^6] 229.04 + R1 [angstrom] 1.17 + R2 [angstrom] 1.62 + R3 [angstrom] 2.84 + RCUT [angstrom] 5.2 + &END BUCK4RANGES + &WILLIAMS + A [eV] 844.41 + ATOMS O U + B [angstrom^-1] 1/0.425243 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +1.186267 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL + &SHELL U + CORE_CHARGE -2.84 + MASS_FRACTION 0.01 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE +6.84 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE replicated + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &PRINT + &GRID_INFORMATION OFF + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + MD 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + MD 1 + &END EACH + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + ABC 10.8949 10.8949 10.8949 + &END CELL + &COORD + U 0.000000 0.000000 0.000000 UO2 1 + U 0.000000 2.723735 2.723735 UO2 1 + U 2.723735 0.000000 2.723735 UO2 1 + U 2.723735 2.723735 0.000000 UO2 1 + O 1.361868 1.361868 1.361868 UO2 1 + O 1.361868 1.361868 4.085602 UO2 1 + O 1.361868 4.085602 1.361868 UO2 1 + O 4.085602 1.361868 1.361868 UO2 1 + O 1.361868 4.085602 4.085602 UO2 1 + O 4.085602 1.361868 4.085602 UO2 1 + O 4.085602 4.085602 1.361868 UO2 1 + O 4.085602 4.085602 4.085602 UO2 1 + U 0.000000 0.000000 5.447470 UO2 2 + U 0.000000 2.723735 8.171205 UO2 2 + U 2.723735 0.000000 8.171205 UO2 2 + U 2.723735 2.723735 5.447470 UO2 2 + O 1.361868 1.361868 6.809337 UO2 2 + O 1.361868 1.361868 9.533072 UO2 2 + O 1.361868 4.085602 6.809337 UO2 2 + O 4.085602 1.361868 6.809337 UO2 2 + O 1.361868 4.085602 9.533072 UO2 2 + O 4.085602 1.361868 9.533072 UO2 2 + O 4.085602 4.085602 6.809337 UO2 2 + O 4.085602 4.085602 9.533072 UO2 2 + U 0.000000 5.447470 0.000000 UO2 3 + U 0.000000 8.171205 2.723735 UO2 3 + U 2.723735 5.447470 2.723735 UO2 3 + U 2.723735 8.171205 0.000000 UO2 3 + O 1.361868 6.809337 1.361868 UO2 3 + O 1.361868 6.809337 4.085602 UO2 3 + O 1.361868 9.533072 1.361868 UO2 3 + O 4.085602 6.809337 1.361868 UO2 3 + O 1.361868 9.533072 4.085602 UO2 3 + O 4.085602 6.809337 4.085602 UO2 3 + O 4.085602 9.533072 1.361868 UO2 3 + O 4.085602 9.533072 4.085602 UO2 3 + U 0.000000 5.447470 5.447470 UO2 4 + U 0.000000 8.171205 8.171205 UO2 4 + U 2.723735 5.447470 8.171205 UO2 4 + U 2.723735 8.171205 5.447470 UO2 4 + O 1.361868 6.809337 6.809337 UO2 4 + O 1.361868 6.809337 9.533072 UO2 4 + O 1.361868 9.533072 6.809337 UO2 4 + O 4.085602 6.809337 6.809337 UO2 4 + O 1.361868 9.533072 9.533072 UO2 4 + O 4.085602 6.809337 9.533072 UO2 4 + O 4.085602 9.533072 6.809337 UO2 4 + O 4.085602 9.533072 9.533072 UO2 4 + U 5.447470 0.000000 0.000000 UO2 5 + U 5.447470 2.723735 2.723735 UO2 5 + U 8.171205 0.000000 2.723735 UO2 5 + U 8.171205 2.723735 0.000000 UO2 5 + O 6.809337 1.361868 1.361868 UO2 5 + O 6.809337 1.361868 4.085602 UO2 5 + O 6.809337 4.085602 1.361868 UO2 5 + O 9.533072 1.361868 1.361868 UO2 5 + O 6.809337 4.085602 4.085602 UO2 5 + O 9.533072 1.361868 4.085602 UO2 5 + O 9.533072 4.085602 1.361868 UO2 5 + O 9.533072 4.085602 4.085602 UO2 5 + U 5.447470 0.000000 5.447470 UO2 6 + U 5.447470 2.723735 8.171205 UO2 6 + U 8.171205 0.000000 8.171205 UO2 6 + U 8.171205 2.723735 5.447470 UO2 6 + O 6.809337 1.361868 6.809337 UO2 6 + O 6.809337 1.361868 9.533072 UO2 6 + O 6.809337 4.085602 6.809337 UO2 6 + O 9.533072 1.361868 6.809337 UO2 6 + O 6.809337 4.085602 9.533072 UO2 6 + O 9.533072 1.361868 9.533072 UO2 6 + O 9.533072 4.085602 6.809337 UO2 6 + O 9.533072 4.085602 9.533072 UO2 6 + U 5.447470 5.447470 0.000000 UO2 7 + U 5.447470 8.171205 2.723735 UO2 7 + U 8.171205 5.447470 2.723735 UO2 7 + U 8.171205 8.171205 0.000000 UO2 7 + O 6.809337 6.809337 1.361868 UO2 7 + O 6.809337 6.809337 4.085602 UO2 7 + O 6.809337 9.533072 1.361868 UO2 7 + O 9.533072 6.809337 1.361868 UO2 7 + O 6.809337 9.533072 4.085602 UO2 7 + O 9.533072 6.809337 4.085602 UO2 7 + O 9.533072 9.533072 1.361868 UO2 7 + O 9.533072 9.533072 4.085602 UO2 7 + U 5.447470 5.447470 5.447470 UO2 8 + U 5.447470 8.171205 8.171205 UO2 8 + U 8.171205 5.447470 8.171205 UO2 8 + U 8.171205 8.171205 5.447470 UO2 8 + O 6.809337 6.809337 6.809337 UO2 8 + O 6.809337 6.809337 9.533072 UO2 8 + O 6.809337 9.533072 6.809337 UO2 8 + O 9.533072 6.809337 6.809337 UO2 8 + O 6.809337 9.533072 9.533072 UO2 8 + O 9.533072 6.809337 9.533072 UO2 8 + O 9.533072 9.533072 6.809337 UO2 8 + O 9.533072 9.533072 9.533072 UO2 8 + &END COORD + &PRINT + &TOPOLOGY_INFO + XYZ_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-3.inp b/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-3.inp index 414f083a18..28b6232787 100644 --- a/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-3.inp +++ b/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-3.inp @@ -1,244 +1,247 @@ #CPQA DEPENDS UO2-2x2x2-nocs2cs-nvt-2.inp &GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL medium PROJECT UO2-2x2x2-nocs2cs-nvt - FLUSH_SHOULD_FLUSH - PRINT_LEVEL medium - RUN_TYPE md + RUN_TYPE md &END GLOBAL + &EXT_RESTART - RESTART_FILE_NAME UO2-2x2x2-nocs2cs-nvt-1.restart - BINARY_RESTART_FILE_NAME UO2-2x2x2-nocs2cs-nvt-1.restart.bin + BINARY_RESTART_FILE_NAME UO2-2x2x2-nocs2cs-nvt-1.restart.bin + RESTART_FILE_NAME UO2-2x2x2-nocs2cs-nvt-1.restart &END EXT_RESTART + &MOTION - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP [fs] 0.5 - TEMPERATURE [K] 300.0 - &THERMOSTAT - REGION MASSIVE - &NOSE - &END NOSE - &END THERMOSTAT - &END MD - &PRINT - &CELL OFF - &EACH - MD 1 - &END EACH - &END CELL - &RESTART - ADD_LAST NUMERIC - BACKUP_COPIES 1 - SPLIT_RESTART_FILE - &EACH - MD 5 - &END EACH - &END RESTART - &RESTART_HISTORY ON - &EACH - MD 5 - &END EACH - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM U - CHARGE +3.227252 - &END CHARGE - &CHARGE - ATOM O - CHARGE -1.613626 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 566.498 - B [angstrom^-1] 1/0.42056 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &PRINT - &GRID_INFORMATION OFF - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - MD 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - MD 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - ABC 10.8949 10.8949 10.8949 - &END CELL - &COORD - U 0.000000 0.000000 0.000000 UO2 1 - U 0.000000 2.723735 2.723735 UO2 1 - U 2.723735 0.000000 2.723735 UO2 1 - U 2.723735 2.723735 0.000000 UO2 1 - O 1.361868 1.361868 1.361868 UO2 1 - O 1.361868 1.361868 4.085602 UO2 1 - O 1.361868 4.085602 1.361868 UO2 1 - O 4.085602 1.361868 1.361868 UO2 1 - O 1.361868 4.085602 4.085602 UO2 1 - O 4.085602 1.361868 4.085602 UO2 1 - O 4.085602 4.085602 1.361868 UO2 1 - O 4.085602 4.085602 4.085602 UO2 1 - U 0.000000 0.000000 5.447470 UO2 2 - U 0.000000 2.723735 8.171205 UO2 2 - U 2.723735 0.000000 8.171205 UO2 2 - U 2.723735 2.723735 5.447470 UO2 2 - O 1.361868 1.361868 6.809337 UO2 2 - O 1.361868 1.361868 9.533072 UO2 2 - O 1.361868 4.085602 6.809337 UO2 2 - O 4.085602 1.361868 6.809337 UO2 2 - O 1.361868 4.085602 9.533072 UO2 2 - O 4.085602 1.361868 9.533072 UO2 2 - O 4.085602 4.085602 6.809337 UO2 2 - O 4.085602 4.085602 9.533072 UO2 2 - U 0.000000 5.447470 0.000000 UO2 3 - U 0.000000 8.171205 2.723735 UO2 3 - U 2.723735 5.447470 2.723735 UO2 3 - U 2.723735 8.171205 0.000000 UO2 3 - O 1.361868 6.809337 1.361868 UO2 3 - O 1.361868 6.809337 4.085602 UO2 3 - O 1.361868 9.533072 1.361868 UO2 3 - O 4.085602 6.809337 1.361868 UO2 3 - O 1.361868 9.533072 4.085602 UO2 3 - O 4.085602 6.809337 4.085602 UO2 3 - O 4.085602 9.533072 1.361868 UO2 3 - O 4.085602 9.533072 4.085602 UO2 3 - U 0.000000 5.447470 5.447470 UO2 4 - U 0.000000 8.171205 8.171205 UO2 4 - U 2.723735 5.447470 8.171205 UO2 4 - U 2.723735 8.171205 5.447470 UO2 4 - O 1.361868 6.809337 6.809337 UO2 4 - O 1.361868 6.809337 9.533072 UO2 4 - O 1.361868 9.533072 6.809337 UO2 4 - O 4.085602 6.809337 6.809337 UO2 4 - O 1.361868 9.533072 9.533072 UO2 4 - O 4.085602 6.809337 9.533072 UO2 4 - O 4.085602 9.533072 6.809337 UO2 4 - O 4.085602 9.533072 9.533072 UO2 4 - U 5.447470 0.000000 0.000000 UO2 5 - U 5.447470 2.723735 2.723735 UO2 5 - U 8.171205 0.000000 2.723735 UO2 5 - U 8.171205 2.723735 0.000000 UO2 5 - O 6.809337 1.361868 1.361868 UO2 5 - O 6.809337 1.361868 4.085602 UO2 5 - O 6.809337 4.085602 1.361868 UO2 5 - O 9.533072 1.361868 1.361868 UO2 5 - O 6.809337 4.085602 4.085602 UO2 5 - O 9.533072 1.361868 4.085602 UO2 5 - O 9.533072 4.085602 1.361868 UO2 5 - O 9.533072 4.085602 4.085602 UO2 5 - U 5.447470 0.000000 5.447470 UO2 6 - U 5.447470 2.723735 8.171205 UO2 6 - U 8.171205 0.000000 8.171205 UO2 6 - U 8.171205 2.723735 5.447470 UO2 6 - O 6.809337 1.361868 6.809337 UO2 6 - O 6.809337 1.361868 9.533072 UO2 6 - O 6.809337 4.085602 6.809337 UO2 6 - O 9.533072 1.361868 6.809337 UO2 6 - O 6.809337 4.085602 9.533072 UO2 6 - O 9.533072 1.361868 9.533072 UO2 6 - O 9.533072 4.085602 6.809337 UO2 6 - O 9.533072 4.085602 9.533072 UO2 6 - U 5.447470 5.447470 0.000000 UO2 7 - U 5.447470 8.171205 2.723735 UO2 7 - U 8.171205 5.447470 2.723735 UO2 7 - U 8.171205 8.171205 0.000000 UO2 7 - O 6.809337 6.809337 1.361868 UO2 7 - O 6.809337 6.809337 4.085602 UO2 7 - O 6.809337 9.533072 1.361868 UO2 7 - O 9.533072 6.809337 1.361868 UO2 7 - O 6.809337 9.533072 4.085602 UO2 7 - O 9.533072 6.809337 4.085602 UO2 7 - O 9.533072 9.533072 1.361868 UO2 7 - O 9.533072 9.533072 4.085602 UO2 7 - U 5.447470 5.447470 5.447470 UO2 8 - U 5.447470 8.171205 8.171205 UO2 8 - U 8.171205 5.447470 8.171205 UO2 8 - U 8.171205 8.171205 5.447470 UO2 8 - O 6.809337 6.809337 6.809337 UO2 8 - O 6.809337 6.809337 9.533072 UO2 8 - O 6.809337 9.533072 6.809337 UO2 8 - O 9.533072 6.809337 6.809337 UO2 8 - O 6.809337 9.533072 9.533072 UO2 8 - O 9.533072 6.809337 9.533072 UO2 8 - O 9.533072 9.533072 6.809337 UO2 8 - O 9.533072 9.533072 9.533072 UO2 8 - &END COORD + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE [K] 300.0 + TIMESTEP [fs] 0.5 + &THERMOSTAT + REGION MASSIVE + &NOSE + &END NOSE + &END THERMOSTAT + &END MD &PRINT - &TOPOLOGY_INFO - XYZ_INFO - &END + &CELL OFF + &EACH + MD 1 + &END EACH + &END CELL + &RESTART + ADD_LAST NUMERIC + BACKUP_COPIES 1 + SPLIT_RESTART_FILE + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY ON + &EACH + MD 5 + &END EACH + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS +&END MOTION + +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM U + CHARGE +3.227252 + &END CHARGE + &CHARGE + ATOM O + CHARGE -1.613626 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 11272.6 + ATOMS O O + B [angstrom^-1] 1/0.1363 + C [eV*angstrom^6] 134.0 + R1 [angstrom] 1.2 + R2 [angstrom] 2.1 + R3 [angstrom] 2.6 + RCUT [angstrom] 5.2 + &END BUCK4RANGES + &WILLIAMS + A [eV] 566.498 + ATOMS O U + B [angstrom^-1] 1/0.42056 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE replicated + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &PRINT + &GRID_INFORMATION OFF + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + MD 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + MD 1 + &END EACH + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + ABC 10.8949 10.8949 10.8949 + &END CELL + &COORD + U 0.000000 0.000000 0.000000 UO2 1 + U 0.000000 2.723735 2.723735 UO2 1 + U 2.723735 0.000000 2.723735 UO2 1 + U 2.723735 2.723735 0.000000 UO2 1 + O 1.361868 1.361868 1.361868 UO2 1 + O 1.361868 1.361868 4.085602 UO2 1 + O 1.361868 4.085602 1.361868 UO2 1 + O 4.085602 1.361868 1.361868 UO2 1 + O 1.361868 4.085602 4.085602 UO2 1 + O 4.085602 1.361868 4.085602 UO2 1 + O 4.085602 4.085602 1.361868 UO2 1 + O 4.085602 4.085602 4.085602 UO2 1 + U 0.000000 0.000000 5.447470 UO2 2 + U 0.000000 2.723735 8.171205 UO2 2 + U 2.723735 0.000000 8.171205 UO2 2 + U 2.723735 2.723735 5.447470 UO2 2 + O 1.361868 1.361868 6.809337 UO2 2 + O 1.361868 1.361868 9.533072 UO2 2 + O 1.361868 4.085602 6.809337 UO2 2 + O 4.085602 1.361868 6.809337 UO2 2 + O 1.361868 4.085602 9.533072 UO2 2 + O 4.085602 1.361868 9.533072 UO2 2 + O 4.085602 4.085602 6.809337 UO2 2 + O 4.085602 4.085602 9.533072 UO2 2 + U 0.000000 5.447470 0.000000 UO2 3 + U 0.000000 8.171205 2.723735 UO2 3 + U 2.723735 5.447470 2.723735 UO2 3 + U 2.723735 8.171205 0.000000 UO2 3 + O 1.361868 6.809337 1.361868 UO2 3 + O 1.361868 6.809337 4.085602 UO2 3 + O 1.361868 9.533072 1.361868 UO2 3 + O 4.085602 6.809337 1.361868 UO2 3 + O 1.361868 9.533072 4.085602 UO2 3 + O 4.085602 6.809337 4.085602 UO2 3 + O 4.085602 9.533072 1.361868 UO2 3 + O 4.085602 9.533072 4.085602 UO2 3 + U 0.000000 5.447470 5.447470 UO2 4 + U 0.000000 8.171205 8.171205 UO2 4 + U 2.723735 5.447470 8.171205 UO2 4 + U 2.723735 8.171205 5.447470 UO2 4 + O 1.361868 6.809337 6.809337 UO2 4 + O 1.361868 6.809337 9.533072 UO2 4 + O 1.361868 9.533072 6.809337 UO2 4 + O 4.085602 6.809337 6.809337 UO2 4 + O 1.361868 9.533072 9.533072 UO2 4 + O 4.085602 6.809337 9.533072 UO2 4 + O 4.085602 9.533072 6.809337 UO2 4 + O 4.085602 9.533072 9.533072 UO2 4 + U 5.447470 0.000000 0.000000 UO2 5 + U 5.447470 2.723735 2.723735 UO2 5 + U 8.171205 0.000000 2.723735 UO2 5 + U 8.171205 2.723735 0.000000 UO2 5 + O 6.809337 1.361868 1.361868 UO2 5 + O 6.809337 1.361868 4.085602 UO2 5 + O 6.809337 4.085602 1.361868 UO2 5 + O 9.533072 1.361868 1.361868 UO2 5 + O 6.809337 4.085602 4.085602 UO2 5 + O 9.533072 1.361868 4.085602 UO2 5 + O 9.533072 4.085602 1.361868 UO2 5 + O 9.533072 4.085602 4.085602 UO2 5 + U 5.447470 0.000000 5.447470 UO2 6 + U 5.447470 2.723735 8.171205 UO2 6 + U 8.171205 0.000000 8.171205 UO2 6 + U 8.171205 2.723735 5.447470 UO2 6 + O 6.809337 1.361868 6.809337 UO2 6 + O 6.809337 1.361868 9.533072 UO2 6 + O 6.809337 4.085602 6.809337 UO2 6 + O 9.533072 1.361868 6.809337 UO2 6 + O 6.809337 4.085602 9.533072 UO2 6 + O 9.533072 1.361868 9.533072 UO2 6 + O 9.533072 4.085602 6.809337 UO2 6 + O 9.533072 4.085602 9.533072 UO2 6 + U 5.447470 5.447470 0.000000 UO2 7 + U 5.447470 8.171205 2.723735 UO2 7 + U 8.171205 5.447470 2.723735 UO2 7 + U 8.171205 8.171205 0.000000 UO2 7 + O 6.809337 6.809337 1.361868 UO2 7 + O 6.809337 6.809337 4.085602 UO2 7 + O 6.809337 9.533072 1.361868 UO2 7 + O 9.533072 6.809337 1.361868 UO2 7 + O 6.809337 9.533072 4.085602 UO2 7 + O 9.533072 6.809337 4.085602 UO2 7 + O 9.533072 9.533072 1.361868 UO2 7 + O 9.533072 9.533072 4.085602 UO2 7 + U 5.447470 5.447470 5.447470 UO2 8 + U 5.447470 8.171205 8.171205 UO2 8 + U 8.171205 5.447470 8.171205 UO2 8 + U 8.171205 8.171205 5.447470 UO2 8 + O 6.809337 6.809337 6.809337 UO2 8 + O 6.809337 6.809337 9.533072 UO2 8 + O 6.809337 9.533072 6.809337 UO2 8 + O 9.533072 6.809337 6.809337 UO2 8 + O 6.809337 9.533072 9.533072 UO2 8 + O 9.533072 6.809337 9.533072 UO2 8 + O 9.533072 9.533072 6.809337 UO2 8 + O 9.533072 9.533072 9.533072 UO2 8 + &END COORD + &PRINT + &TOPOLOGY_INFO + XYZ_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-1.inp b/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-1.inp index fa6c9e9de2..cb31f01481 100644 --- a/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-1.inp +++ b/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-1.inp @@ -1,239 +1,241 @@ &GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL medium PROJECT UO2-2x2x2-nocs2cs-nvt2nve - FLUSH_SHOULD_FLUSH - PRINT_LEVEL medium - RUN_TYPE md + RUN_TYPE md &END GLOBAL + &MOTION - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP [fs] 0.5 - TEMPERATURE [K] 300.0 - &THERMOSTAT - REGION MASSIVE - &NOSE - &END NOSE - &END THERMOSTAT - &END MD - &PRINT - &CELL OFF - &EACH - MD 1 - &END EACH - &END CELL - &RESTART - ADD_LAST NUMERIC - BACKUP_COPIES 1 - SPLIT_RESTART_FILE - &EACH - MD 5 - &END EACH - &END RESTART - &RESTART_HISTORY ON - &EACH - MD 5 - &END EACH - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM U - CHARGE +3.227252 - &END CHARGE - &CHARGE - ATOM O - CHARGE -1.613626 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 566.498 - B [angstrom^-1] 1/0.42056 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &PRINT - &GRID_INFORMATION OFF - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - MD 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - MD 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - ABC 10.8949 10.8949 10.8949 - &END CELL - &COORD - U 0.000000 0.000000 0.000000 UO2 1 - U 0.000000 2.723735 2.723735 UO2 1 - U 2.723735 0.000000 2.723735 UO2 1 - U 2.723735 2.723735 0.000000 UO2 1 - O 1.361868 1.361868 1.361868 UO2 1 - O 1.361868 1.361868 4.085602 UO2 1 - O 1.361868 4.085602 1.361868 UO2 1 - O 4.085602 1.361868 1.361868 UO2 1 - O 1.361868 4.085602 4.085602 UO2 1 - O 4.085602 1.361868 4.085602 UO2 1 - O 4.085602 4.085602 1.361868 UO2 1 - O 4.085602 4.085602 4.085602 UO2 1 - U 0.000000 0.000000 5.447470 UO2 2 - U 0.000000 2.723735 8.171205 UO2 2 - U 2.723735 0.000000 8.171205 UO2 2 - U 2.723735 2.723735 5.447470 UO2 2 - O 1.361868 1.361868 6.809337 UO2 2 - O 1.361868 1.361868 9.533072 UO2 2 - O 1.361868 4.085602 6.809337 UO2 2 - O 4.085602 1.361868 6.809337 UO2 2 - O 1.361868 4.085602 9.533072 UO2 2 - O 4.085602 1.361868 9.533072 UO2 2 - O 4.085602 4.085602 6.809337 UO2 2 - O 4.085602 4.085602 9.533072 UO2 2 - U 0.000000 5.447470 0.000000 UO2 3 - U 0.000000 8.171205 2.723735 UO2 3 - U 2.723735 5.447470 2.723735 UO2 3 - U 2.723735 8.171205 0.000000 UO2 3 - O 1.361868 6.809337 1.361868 UO2 3 - O 1.361868 6.809337 4.085602 UO2 3 - O 1.361868 9.533072 1.361868 UO2 3 - O 4.085602 6.809337 1.361868 UO2 3 - O 1.361868 9.533072 4.085602 UO2 3 - O 4.085602 6.809337 4.085602 UO2 3 - O 4.085602 9.533072 1.361868 UO2 3 - O 4.085602 9.533072 4.085602 UO2 3 - U 0.000000 5.447470 5.447470 UO2 4 - U 0.000000 8.171205 8.171205 UO2 4 - U 2.723735 5.447470 8.171205 UO2 4 - U 2.723735 8.171205 5.447470 UO2 4 - O 1.361868 6.809337 6.809337 UO2 4 - O 1.361868 6.809337 9.533072 UO2 4 - O 1.361868 9.533072 6.809337 UO2 4 - O 4.085602 6.809337 6.809337 UO2 4 - O 1.361868 9.533072 9.533072 UO2 4 - O 4.085602 6.809337 9.533072 UO2 4 - O 4.085602 9.533072 6.809337 UO2 4 - O 4.085602 9.533072 9.533072 UO2 4 - U 5.447470 0.000000 0.000000 UO2 5 - U 5.447470 2.723735 2.723735 UO2 5 - U 8.171205 0.000000 2.723735 UO2 5 - U 8.171205 2.723735 0.000000 UO2 5 - O 6.809337 1.361868 1.361868 UO2 5 - O 6.809337 1.361868 4.085602 UO2 5 - O 6.809337 4.085602 1.361868 UO2 5 - O 9.533072 1.361868 1.361868 UO2 5 - O 6.809337 4.085602 4.085602 UO2 5 - O 9.533072 1.361868 4.085602 UO2 5 - O 9.533072 4.085602 1.361868 UO2 5 - O 9.533072 4.085602 4.085602 UO2 5 - U 5.447470 0.000000 5.447470 UO2 6 - U 5.447470 2.723735 8.171205 UO2 6 - U 8.171205 0.000000 8.171205 UO2 6 - U 8.171205 2.723735 5.447470 UO2 6 - O 6.809337 1.361868 6.809337 UO2 6 - O 6.809337 1.361868 9.533072 UO2 6 - O 6.809337 4.085602 6.809337 UO2 6 - O 9.533072 1.361868 6.809337 UO2 6 - O 6.809337 4.085602 9.533072 UO2 6 - O 9.533072 1.361868 9.533072 UO2 6 - O 9.533072 4.085602 6.809337 UO2 6 - O 9.533072 4.085602 9.533072 UO2 6 - U 5.447470 5.447470 0.000000 UO2 7 - U 5.447470 8.171205 2.723735 UO2 7 - U 8.171205 5.447470 2.723735 UO2 7 - U 8.171205 8.171205 0.000000 UO2 7 - O 6.809337 6.809337 1.361868 UO2 7 - O 6.809337 6.809337 4.085602 UO2 7 - O 6.809337 9.533072 1.361868 UO2 7 - O 9.533072 6.809337 1.361868 UO2 7 - O 6.809337 9.533072 4.085602 UO2 7 - O 9.533072 6.809337 4.085602 UO2 7 - O 9.533072 9.533072 1.361868 UO2 7 - O 9.533072 9.533072 4.085602 UO2 7 - U 5.447470 5.447470 5.447470 UO2 8 - U 5.447470 8.171205 8.171205 UO2 8 - U 8.171205 5.447470 8.171205 UO2 8 - U 8.171205 8.171205 5.447470 UO2 8 - O 6.809337 6.809337 6.809337 UO2 8 - O 6.809337 6.809337 9.533072 UO2 8 - O 6.809337 9.533072 6.809337 UO2 8 - O 9.533072 6.809337 6.809337 UO2 8 - O 6.809337 9.533072 9.533072 UO2 8 - O 9.533072 6.809337 9.533072 UO2 8 - O 9.533072 9.533072 6.809337 UO2 8 - O 9.533072 9.533072 9.533072 UO2 8 - &END COORD + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE [K] 300.0 + TIMESTEP [fs] 0.5 + &THERMOSTAT + REGION MASSIVE + &NOSE + &END NOSE + &END THERMOSTAT + &END MD &PRINT - &TOPOLOGY_INFO - XYZ_INFO - &END + &CELL OFF + &EACH + MD 1 + &END EACH + &END CELL + &RESTART + ADD_LAST NUMERIC + BACKUP_COPIES 1 + SPLIT_RESTART_FILE + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY ON + &EACH + MD 5 + &END EACH + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS +&END MOTION + +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM U + CHARGE +3.227252 + &END CHARGE + &CHARGE + ATOM O + CHARGE -1.613626 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 11272.6 + ATOMS O O + B [angstrom^-1] 1/0.1363 + C [eV*angstrom^6] 134.0 + R1 [angstrom] 1.2 + R2 [angstrom] 2.1 + R3 [angstrom] 2.6 + RCUT [angstrom] 5.2 + &END BUCK4RANGES + &WILLIAMS + A [eV] 566.498 + ATOMS O U + B [angstrom^-1] 1/0.42056 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE replicated + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &PRINT + &GRID_INFORMATION OFF + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + MD 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + MD 1 + &END EACH + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + ABC 10.8949 10.8949 10.8949 + &END CELL + &COORD + U 0.000000 0.000000 0.000000 UO2 1 + U 0.000000 2.723735 2.723735 UO2 1 + U 2.723735 0.000000 2.723735 UO2 1 + U 2.723735 2.723735 0.000000 UO2 1 + O 1.361868 1.361868 1.361868 UO2 1 + O 1.361868 1.361868 4.085602 UO2 1 + O 1.361868 4.085602 1.361868 UO2 1 + O 4.085602 1.361868 1.361868 UO2 1 + O 1.361868 4.085602 4.085602 UO2 1 + O 4.085602 1.361868 4.085602 UO2 1 + O 4.085602 4.085602 1.361868 UO2 1 + O 4.085602 4.085602 4.085602 UO2 1 + U 0.000000 0.000000 5.447470 UO2 2 + U 0.000000 2.723735 8.171205 UO2 2 + U 2.723735 0.000000 8.171205 UO2 2 + U 2.723735 2.723735 5.447470 UO2 2 + O 1.361868 1.361868 6.809337 UO2 2 + O 1.361868 1.361868 9.533072 UO2 2 + O 1.361868 4.085602 6.809337 UO2 2 + O 4.085602 1.361868 6.809337 UO2 2 + O 1.361868 4.085602 9.533072 UO2 2 + O 4.085602 1.361868 9.533072 UO2 2 + O 4.085602 4.085602 6.809337 UO2 2 + O 4.085602 4.085602 9.533072 UO2 2 + U 0.000000 5.447470 0.000000 UO2 3 + U 0.000000 8.171205 2.723735 UO2 3 + U 2.723735 5.447470 2.723735 UO2 3 + U 2.723735 8.171205 0.000000 UO2 3 + O 1.361868 6.809337 1.361868 UO2 3 + O 1.361868 6.809337 4.085602 UO2 3 + O 1.361868 9.533072 1.361868 UO2 3 + O 4.085602 6.809337 1.361868 UO2 3 + O 1.361868 9.533072 4.085602 UO2 3 + O 4.085602 6.809337 4.085602 UO2 3 + O 4.085602 9.533072 1.361868 UO2 3 + O 4.085602 9.533072 4.085602 UO2 3 + U 0.000000 5.447470 5.447470 UO2 4 + U 0.000000 8.171205 8.171205 UO2 4 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O 6.809337 1.361868 9.533072 UO2 6 + O 6.809337 4.085602 6.809337 UO2 6 + O 9.533072 1.361868 6.809337 UO2 6 + O 6.809337 4.085602 9.533072 UO2 6 + O 9.533072 1.361868 9.533072 UO2 6 + O 9.533072 4.085602 6.809337 UO2 6 + O 9.533072 4.085602 9.533072 UO2 6 + U 5.447470 5.447470 0.000000 UO2 7 + U 5.447470 8.171205 2.723735 UO2 7 + U 8.171205 5.447470 2.723735 UO2 7 + U 8.171205 8.171205 0.000000 UO2 7 + O 6.809337 6.809337 1.361868 UO2 7 + O 6.809337 6.809337 4.085602 UO2 7 + O 6.809337 9.533072 1.361868 UO2 7 + O 9.533072 6.809337 1.361868 UO2 7 + O 6.809337 9.533072 4.085602 UO2 7 + O 9.533072 6.809337 4.085602 UO2 7 + O 9.533072 9.533072 1.361868 UO2 7 + O 9.533072 9.533072 4.085602 UO2 7 + U 5.447470 5.447470 5.447470 UO2 8 + U 5.447470 8.171205 8.171205 UO2 8 + U 8.171205 5.447470 8.171205 UO2 8 + U 8.171205 8.171205 5.447470 UO2 8 + O 6.809337 6.809337 6.809337 UO2 8 + O 6.809337 6.809337 9.533072 UO2 8 + O 6.809337 9.533072 6.809337 UO2 8 + O 9.533072 6.809337 6.809337 UO2 8 + O 6.809337 9.533072 9.533072 UO2 8 + O 9.533072 6.809337 9.533072 UO2 8 + O 9.533072 9.533072 6.809337 UO2 8 + O 9.533072 9.533072 9.533072 UO2 8 + &END COORD + &PRINT + &TOPOLOGY_INFO + XYZ_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-2.inp b/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-2.inp index 113db270be..081ca23a1f 100644 --- a/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-2.inp +++ b/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-2.inp @@ -1,245 +1,248 @@ #CPQA DEPENDS UO2-2x2x2-nocs2cs-nvt2nve-1.inp &GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL medium PROJECT UO2-2x2x2-nocs2cs-nvt2nve - FLUSH_SHOULD_FLUSH - PRINT_LEVEL medium - RUN_TYPE md + RUN_TYPE md &END GLOBAL + &EXT_RESTART - RESTART_FILE_NAME UO2-2x2x2-nocs2cs-nvt2nve-1.restart - BINARY_RESTART_FILE_NAME UO2-2x2x2-nocs2cs-nvt2nve-1.restart.bin + BINARY_RESTART_FILE_NAME UO2-2x2x2-nocs2cs-nvt2nve-1.restart.bin + RESTART_FILE_NAME UO2-2x2x2-nocs2cs-nvt2nve-1.restart &END EXT_RESTART + &MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP [fs] 0.5 - TEMPERATURE [K] 300.0 - &END MD - &PRINT - &CELL OFF - &EACH - MD 1 - &END EACH - &END CELL - &RESTART - ADD_LAST NUMERIC - BACKUP_COPIES 1 - SPLIT_RESTART_FILE - &EACH - MD 5 - &END EACH - &END RESTART - &RESTART_HISTORY ON - &EACH - MD 5 - &END EACH - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &SHELL O - CORE_CHARGE +1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 70.824 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &SHELL U - CORE_CHARGE -2.84 - SHELL_CHARGE +6.84 - MASS_FRACTION 0.01 - SPRING [eV*angstrom^-2] 171.556 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 20908.03 - B [angstrom^-1] 1/0.129629 - C [eV*angstrom^6] 229.04 - R1 [angstrom] 1.17 - R2 [angstrom] 1.62 - R3 [angstrom] 2.84 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 844.41 - B [angstrom^-1] 1/0.425243 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &PRINT - &GRID_INFORMATION OFF - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - MD 1 - &END EACH - &END 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2.723735 UO2 5 - U 8.171205 0.000000 2.723735 UO2 5 - U 8.171205 2.723735 0.000000 UO2 5 - O 6.809337 1.361868 1.361868 UO2 5 - O 6.809337 1.361868 4.085602 UO2 5 - O 6.809337 4.085602 1.361868 UO2 5 - O 9.533072 1.361868 1.361868 UO2 5 - O 6.809337 4.085602 4.085602 UO2 5 - O 9.533072 1.361868 4.085602 UO2 5 - O 9.533072 4.085602 1.361868 UO2 5 - O 9.533072 4.085602 4.085602 UO2 5 - U 5.447470 0.000000 5.447470 UO2 6 - U 5.447470 2.723735 8.171205 UO2 6 - U 8.171205 0.000000 8.171205 UO2 6 - U 8.171205 2.723735 5.447470 UO2 6 - O 6.809337 1.361868 6.809337 UO2 6 - O 6.809337 1.361868 9.533072 UO2 6 - O 6.809337 4.085602 6.809337 UO2 6 - O 9.533072 1.361868 6.809337 UO2 6 - O 6.809337 4.085602 9.533072 UO2 6 - O 9.533072 1.361868 9.533072 UO2 6 - O 9.533072 4.085602 6.809337 UO2 6 - O 9.533072 4.085602 9.533072 UO2 6 - U 5.447470 5.447470 0.000000 UO2 7 - U 5.447470 8.171205 2.723735 UO2 7 - U 8.171205 5.447470 2.723735 UO2 7 - U 8.171205 8.171205 0.000000 UO2 7 - O 6.809337 6.809337 1.361868 UO2 7 - O 6.809337 6.809337 4.085602 UO2 7 - O 6.809337 9.533072 1.361868 UO2 7 - O 9.533072 6.809337 1.361868 UO2 7 - O 6.809337 9.533072 4.085602 UO2 7 - O 9.533072 6.809337 4.085602 UO2 7 - O 9.533072 9.533072 1.361868 UO2 7 - O 9.533072 9.533072 4.085602 UO2 7 - U 5.447470 5.447470 5.447470 UO2 8 - U 5.447470 8.171205 8.171205 UO2 8 - U 8.171205 5.447470 8.171205 UO2 8 - U 8.171205 8.171205 5.447470 UO2 8 - O 6.809337 6.809337 6.809337 UO2 8 - O 6.809337 6.809337 9.533072 UO2 8 - O 6.809337 9.533072 6.809337 UO2 8 - O 9.533072 6.809337 6.809337 UO2 8 - O 6.809337 9.533072 9.533072 UO2 8 - O 9.533072 6.809337 9.533072 UO2 8 - O 9.533072 9.533072 6.809337 UO2 8 - O 9.533072 9.533072 9.533072 UO2 8 - &END COORD + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE [K] 300.0 + TIMESTEP [fs] 0.5 + &END MD &PRINT - &TOPOLOGY_INFO - XYZ_INFO - &END + &CELL OFF + &EACH + MD 1 + &END EACH + &END CELL + &RESTART + ADD_LAST NUMERIC + BACKUP_COPIES 1 + SPLIT_RESTART_FILE + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY ON + &EACH + MD 5 + &END EACH + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS +&END MOTION + +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 1/0.129629 + C [eV*angstrom^6] 229.04 + R1 [angstrom] 1.17 + R2 [angstrom] 1.62 + R3 [angstrom] 2.84 + RCUT [angstrom] 5.2 + &END BUCK4RANGES + &WILLIAMS + A [eV] 844.41 + ATOMS O U + B [angstrom^-1] 1/0.425243 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +1.186267 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL + &SHELL U + CORE_CHARGE -2.84 + MASS_FRACTION 0.01 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE +6.84 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE replicated + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &PRINT + &GRID_INFORMATION OFF + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + MD 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + MD 1 + &END EACH + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + ABC 10.8949 10.8949 10.8949 + &END CELL + &COORD + U 0.000000 0.000000 0.000000 UO2 1 + U 0.000000 2.723735 2.723735 UO2 1 + U 2.723735 0.000000 2.723735 UO2 1 + U 2.723735 2.723735 0.000000 UO2 1 + O 1.361868 1.361868 1.361868 UO2 1 + O 1.361868 1.361868 4.085602 UO2 1 + O 1.361868 4.085602 1.361868 UO2 1 + O 4.085602 1.361868 1.361868 UO2 1 + O 1.361868 4.085602 4.085602 UO2 1 + O 4.085602 1.361868 4.085602 UO2 1 + O 4.085602 4.085602 1.361868 UO2 1 + O 4.085602 4.085602 4.085602 UO2 1 + U 0.000000 0.000000 5.447470 UO2 2 + U 0.000000 2.723735 8.171205 UO2 2 + U 2.723735 0.000000 8.171205 UO2 2 + U 2.723735 2.723735 5.447470 UO2 2 + O 1.361868 1.361868 6.809337 UO2 2 + O 1.361868 1.361868 9.533072 UO2 2 + O 1.361868 4.085602 6.809337 UO2 2 + O 4.085602 1.361868 6.809337 UO2 2 + O 1.361868 4.085602 9.533072 UO2 2 + O 4.085602 1.361868 9.533072 UO2 2 + O 4.085602 4.085602 6.809337 UO2 2 + O 4.085602 4.085602 9.533072 UO2 2 + U 0.000000 5.447470 0.000000 UO2 3 + U 0.000000 8.171205 2.723735 UO2 3 + U 2.723735 5.447470 2.723735 UO2 3 + U 2.723735 8.171205 0.000000 UO2 3 + O 1.361868 6.809337 1.361868 UO2 3 + O 1.361868 6.809337 4.085602 UO2 3 + O 1.361868 9.533072 1.361868 UO2 3 + O 4.085602 6.809337 1.361868 UO2 3 + O 1.361868 9.533072 4.085602 UO2 3 + O 4.085602 6.809337 4.085602 UO2 3 + O 4.085602 9.533072 1.361868 UO2 3 + O 4.085602 9.533072 4.085602 UO2 3 + U 0.000000 5.447470 5.447470 UO2 4 + U 0.000000 8.171205 8.171205 UO2 4 + U 2.723735 5.447470 8.171205 UO2 4 + U 2.723735 8.171205 5.447470 UO2 4 + O 1.361868 6.809337 6.809337 UO2 4 + O 1.361868 6.809337 9.533072 UO2 4 + O 1.361868 9.533072 6.809337 UO2 4 + O 4.085602 6.809337 6.809337 UO2 4 + O 1.361868 9.533072 9.533072 UO2 4 + O 4.085602 6.809337 9.533072 UO2 4 + O 4.085602 9.533072 6.809337 UO2 4 + O 4.085602 9.533072 9.533072 UO2 4 + U 5.447470 0.000000 0.000000 UO2 5 + U 5.447470 2.723735 2.723735 UO2 5 + U 8.171205 0.000000 2.723735 UO2 5 + U 8.171205 2.723735 0.000000 UO2 5 + O 6.809337 1.361868 1.361868 UO2 5 + O 6.809337 1.361868 4.085602 UO2 5 + O 6.809337 4.085602 1.361868 UO2 5 + O 9.533072 1.361868 1.361868 UO2 5 + O 6.809337 4.085602 4.085602 UO2 5 + O 9.533072 1.361868 4.085602 UO2 5 + O 9.533072 4.085602 1.361868 UO2 5 + O 9.533072 4.085602 4.085602 UO2 5 + U 5.447470 0.000000 5.447470 UO2 6 + U 5.447470 2.723735 8.171205 UO2 6 + U 8.171205 0.000000 8.171205 UO2 6 + U 8.171205 2.723735 5.447470 UO2 6 + O 6.809337 1.361868 6.809337 UO2 6 + O 6.809337 1.361868 9.533072 UO2 6 + O 6.809337 4.085602 6.809337 UO2 6 + O 9.533072 1.361868 6.809337 UO2 6 + O 6.809337 4.085602 9.533072 UO2 6 + O 9.533072 1.361868 9.533072 UO2 6 + O 9.533072 4.085602 6.809337 UO2 6 + O 9.533072 4.085602 9.533072 UO2 6 + U 5.447470 5.447470 0.000000 UO2 7 + U 5.447470 8.171205 2.723735 UO2 7 + U 8.171205 5.447470 2.723735 UO2 7 + U 8.171205 8.171205 0.000000 UO2 7 + O 6.809337 6.809337 1.361868 UO2 7 + O 6.809337 6.809337 4.085602 UO2 7 + O 6.809337 9.533072 1.361868 UO2 7 + O 9.533072 6.809337 1.361868 UO2 7 + O 6.809337 9.533072 4.085602 UO2 7 + O 9.533072 6.809337 4.085602 UO2 7 + O 9.533072 9.533072 1.361868 UO2 7 + O 9.533072 9.533072 4.085602 UO2 7 + U 5.447470 5.447470 5.447470 UO2 8 + U 5.447470 8.171205 8.171205 UO2 8 + U 8.171205 5.447470 8.171205 UO2 8 + U 8.171205 8.171205 5.447470 UO2 8 + O 6.809337 6.809337 6.809337 UO2 8 + O 6.809337 6.809337 9.533072 UO2 8 + O 6.809337 9.533072 6.809337 UO2 8 + O 9.533072 6.809337 6.809337 UO2 8 + O 6.809337 9.533072 9.533072 UO2 8 + O 9.533072 6.809337 9.533072 UO2 8 + O 9.533072 9.533072 6.809337 UO2 8 + O 9.533072 9.533072 9.533072 UO2 8 + &END COORD + &PRINT + &TOPOLOGY_INFO + XYZ_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-3.inp b/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-3.inp index a8a48de128..b673ed1479 100644 --- a/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-3.inp +++ b/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-3.inp @@ -1,244 +1,247 @@ #CPQA DEPENDS UO2-2x2x2-nocs2cs-nvt2nve-2.inp &GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL medium PROJECT UO2-2x2x2-nocs2cs-nvt2nve - FLUSH_SHOULD_FLUSH - PRINT_LEVEL medium - RUN_TYPE md + RUN_TYPE md &END GLOBAL + &EXT_RESTART - RESTART_FILE_NAME UO2-2x2x2-nocs2cs-nvt2nve-1.restart - BINARY_RESTART_FILE_NAME UO2-2x2x2-nocs2cs-nvt2nve-1.restart.bin + BINARY_RESTART_FILE_NAME UO2-2x2x2-nocs2cs-nvt2nve-1.restart.bin + RESTART_FILE_NAME UO2-2x2x2-nocs2cs-nvt2nve-1.restart &END EXT_RESTART + &MOTION - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP [fs] 0.5 - TEMPERATURE [K] 300.0 - &THERMOSTAT - REGION MASSIVE - &NOSE - &END NOSE - &END THERMOSTAT - &END MD - &PRINT - &CELL OFF - &EACH - MD 1 - &END EACH - &END CELL - &RESTART - ADD_LAST NUMERIC - BACKUP_COPIES 1 - SPLIT_RESTART_FILE - &EACH - MD 5 - &END EACH - &END RESTART - &RESTART_HISTORY ON - &EACH - MD 5 - &END EACH - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM U - CHARGE +3.227252 - &END CHARGE - &CHARGE - ATOM O - CHARGE -1.613626 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 566.498 - B [angstrom^-1] 1/0.42056 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &PRINT - &GRID_INFORMATION OFF - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - MD 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - MD 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - ABC 10.8949 10.8949 10.8949 - &END CELL - &COORD - U 0.000000 0.000000 0.000000 UO2 1 - U 0.000000 2.723735 2.723735 UO2 1 - U 2.723735 0.000000 2.723735 UO2 1 - U 2.723735 2.723735 0.000000 UO2 1 - O 1.361868 1.361868 1.361868 UO2 1 - O 1.361868 1.361868 4.085602 UO2 1 - O 1.361868 4.085602 1.361868 UO2 1 - O 4.085602 1.361868 1.361868 UO2 1 - O 1.361868 4.085602 4.085602 UO2 1 - O 4.085602 1.361868 4.085602 UO2 1 - O 4.085602 4.085602 1.361868 UO2 1 - O 4.085602 4.085602 4.085602 UO2 1 - U 0.000000 0.000000 5.447470 UO2 2 - U 0.000000 2.723735 8.171205 UO2 2 - U 2.723735 0.000000 8.171205 UO2 2 - U 2.723735 2.723735 5.447470 UO2 2 - O 1.361868 1.361868 6.809337 UO2 2 - O 1.361868 1.361868 9.533072 UO2 2 - O 1.361868 4.085602 6.809337 UO2 2 - O 4.085602 1.361868 6.809337 UO2 2 - O 1.361868 4.085602 9.533072 UO2 2 - O 4.085602 1.361868 9.533072 UO2 2 - O 4.085602 4.085602 6.809337 UO2 2 - O 4.085602 4.085602 9.533072 UO2 2 - U 0.000000 5.447470 0.000000 UO2 3 - U 0.000000 8.171205 2.723735 UO2 3 - U 2.723735 5.447470 2.723735 UO2 3 - U 2.723735 8.171205 0.000000 UO2 3 - O 1.361868 6.809337 1.361868 UO2 3 - O 1.361868 6.809337 4.085602 UO2 3 - O 1.361868 9.533072 1.361868 UO2 3 - O 4.085602 6.809337 1.361868 UO2 3 - O 1.361868 9.533072 4.085602 UO2 3 - O 4.085602 6.809337 4.085602 UO2 3 - O 4.085602 9.533072 1.361868 UO2 3 - O 4.085602 9.533072 4.085602 UO2 3 - U 0.000000 5.447470 5.447470 UO2 4 - U 0.000000 8.171205 8.171205 UO2 4 - U 2.723735 5.447470 8.171205 UO2 4 - U 2.723735 8.171205 5.447470 UO2 4 - O 1.361868 6.809337 6.809337 UO2 4 - O 1.361868 6.809337 9.533072 UO2 4 - O 1.361868 9.533072 6.809337 UO2 4 - O 4.085602 6.809337 6.809337 UO2 4 - O 1.361868 9.533072 9.533072 UO2 4 - O 4.085602 6.809337 9.533072 UO2 4 - O 4.085602 9.533072 6.809337 UO2 4 - O 4.085602 9.533072 9.533072 UO2 4 - U 5.447470 0.000000 0.000000 UO2 5 - U 5.447470 2.723735 2.723735 UO2 5 - U 8.171205 0.000000 2.723735 UO2 5 - U 8.171205 2.723735 0.000000 UO2 5 - O 6.809337 1.361868 1.361868 UO2 5 - O 6.809337 1.361868 4.085602 UO2 5 - O 6.809337 4.085602 1.361868 UO2 5 - O 9.533072 1.361868 1.361868 UO2 5 - O 6.809337 4.085602 4.085602 UO2 5 - O 9.533072 1.361868 4.085602 UO2 5 - O 9.533072 4.085602 1.361868 UO2 5 - O 9.533072 4.085602 4.085602 UO2 5 - U 5.447470 0.000000 5.447470 UO2 6 - U 5.447470 2.723735 8.171205 UO2 6 - U 8.171205 0.000000 8.171205 UO2 6 - U 8.171205 2.723735 5.447470 UO2 6 - O 6.809337 1.361868 6.809337 UO2 6 - O 6.809337 1.361868 9.533072 UO2 6 - O 6.809337 4.085602 6.809337 UO2 6 - O 9.533072 1.361868 6.809337 UO2 6 - O 6.809337 4.085602 9.533072 UO2 6 - O 9.533072 1.361868 9.533072 UO2 6 - O 9.533072 4.085602 6.809337 UO2 6 - O 9.533072 4.085602 9.533072 UO2 6 - U 5.447470 5.447470 0.000000 UO2 7 - U 5.447470 8.171205 2.723735 UO2 7 - U 8.171205 5.447470 2.723735 UO2 7 - U 8.171205 8.171205 0.000000 UO2 7 - O 6.809337 6.809337 1.361868 UO2 7 - O 6.809337 6.809337 4.085602 UO2 7 - O 6.809337 9.533072 1.361868 UO2 7 - O 9.533072 6.809337 1.361868 UO2 7 - O 6.809337 9.533072 4.085602 UO2 7 - O 9.533072 6.809337 4.085602 UO2 7 - O 9.533072 9.533072 1.361868 UO2 7 - O 9.533072 9.533072 4.085602 UO2 7 - U 5.447470 5.447470 5.447470 UO2 8 - U 5.447470 8.171205 8.171205 UO2 8 - U 8.171205 5.447470 8.171205 UO2 8 - U 8.171205 8.171205 5.447470 UO2 8 - O 6.809337 6.809337 6.809337 UO2 8 - O 6.809337 6.809337 9.533072 UO2 8 - O 6.809337 9.533072 6.809337 UO2 8 - O 9.533072 6.809337 6.809337 UO2 8 - O 6.809337 9.533072 9.533072 UO2 8 - O 9.533072 6.809337 9.533072 UO2 8 - O 9.533072 9.533072 6.809337 UO2 8 - O 9.533072 9.533072 9.533072 UO2 8 - &END COORD + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE [K] 300.0 + TIMESTEP [fs] 0.5 + &THERMOSTAT + REGION MASSIVE + &NOSE + &END NOSE + &END THERMOSTAT + &END MD &PRINT - &TOPOLOGY_INFO - XYZ_INFO - &END + &CELL OFF + &EACH + MD 1 + &END EACH + &END CELL + &RESTART + ADD_LAST NUMERIC + BACKUP_COPIES 1 + SPLIT_RESTART_FILE + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY ON + &EACH + MD 5 + &END EACH + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS +&END MOTION + +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM U + CHARGE +3.227252 + &END CHARGE + &CHARGE + ATOM O + CHARGE -1.613626 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 11272.6 + ATOMS O O + B [angstrom^-1] 1/0.1363 + C [eV*angstrom^6] 134.0 + R1 [angstrom] 1.2 + R2 [angstrom] 2.1 + R3 [angstrom] 2.6 + RCUT [angstrom] 5.2 + &END BUCK4RANGES + &WILLIAMS + A [eV] 566.498 + ATOMS O U + B [angstrom^-1] 1/0.42056 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE replicated + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &PRINT + &GRID_INFORMATION OFF + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + MD 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + MD 1 + &END EACH + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + ABC 10.8949 10.8949 10.8949 + &END CELL + &COORD + U 0.000000 0.000000 0.000000 UO2 1 + U 0.000000 2.723735 2.723735 UO2 1 + U 2.723735 0.000000 2.723735 UO2 1 + U 2.723735 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5.447470 5.447470 UO2 8 + U 5.447470 8.171205 8.171205 UO2 8 + U 8.171205 5.447470 8.171205 UO2 8 + U 8.171205 8.171205 5.447470 UO2 8 + O 6.809337 6.809337 6.809337 UO2 8 + O 6.809337 6.809337 9.533072 UO2 8 + O 6.809337 9.533072 6.809337 UO2 8 + O 9.533072 6.809337 6.809337 UO2 8 + O 6.809337 9.533072 9.533072 UO2 8 + O 9.533072 6.809337 9.533072 UO2 8 + O 9.533072 9.533072 6.809337 UO2 8 + O 9.533072 9.533072 9.533072 UO2 8 + &END COORD + &PRINT + &TOPOLOGY_INFO + XYZ_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-2/UO2-2x2x2-non-harm-cs.inp b/tests/Fist/regtest-7-2/UO2-2x2x2-non-harm-cs.inp index d2bbcb46c9..a461173f23 100644 --- a/tests/Fist/regtest-7-2/UO2-2x2x2-non-harm-cs.inp +++ b/tests/Fist/regtest-7-2/UO2-2x2x2-non-harm-cs.inp @@ -1,234 +1,236 @@ &GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL low PROJECT UO2-2x2x2-non-harm-cs - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - RUN_TYPE md + RUN_TYPE md &END GLOBAL + &MOTION - &MD - ECONS_START_VAL -118.398 - ENSEMBLE NVT - STEPS 40 - TIMESTEP [fs] 1.0 - TEMPERATURE [K] 300.0 - &THERMOSTAT - REGION global - &NOSE - &END NOSE - &END THERMOSTAT - &END MD - &PRINT - &RESTART - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 20 - &END EACH - &END RESTART - &RESTART_HISTORY ON - &EACH - MD 20 - &END EACH - &END RESTART_HISTORY - &STRESS - &EACH - MD 20 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 20 - &END EACH - &END TRAJECTORY - &VELOCITIES - &EACH - MD 20 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &SHELL O - CORE_CHARGE +1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.1 - K2 [eV*angstrom^-2] 70.824 - K4 [eV*angstrom^-4] 850.0 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &SHELL U - CORE_CHARGE -2.84 - SHELL_CHARGE +6.84 - MASS_FRACTION 0.01 - K2_SPRING [eV*angstrom^-2] 171.556 - K4_SPRING [eV*angstrom^-4] 2060.0 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 20908.03 - B [angstrom^-1] 1/0.129629 - C [eV*angstrom^6] 229.04 - R1 [angstrom] 1.17 - R2 [angstrom] 1.62 - R3 [angstrom] 2.84 - RCUT [angstrom] 10.4 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 844.41 - B [angstrom^-1] 1/0.425243 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_SPLINE [hartree] 1.0E3 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.3 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 32 32 32 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &PRINT - &FORCES - NDIGITS 8 - &END FORCES - &STRESS_TENSOR - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - ABC 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UO2 7 - O 6.809337 9.533072 4.085602 UO2 7 - O 9.533072 6.809337 4.085602 UO2 7 - O 9.533072 9.533072 1.361868 UO2 7 - O 9.533072 9.533072 4.085602 UO2 7 - U 5.447470 5.447470 5.447470 UO2 8 - U 5.447470 8.171205 8.171205 UO2 8 - U 8.171205 5.447470 8.171205 UO2 8 - U 8.171205 8.171205 5.447470 UO2 8 - O 6.809337 6.809337 6.809337 UO2 8 - O 6.809337 6.809337 9.533072 UO2 8 - O 6.809337 9.533072 6.809337 UO2 8 - O 9.533072 6.809337 6.809337 UO2 8 - O 6.809337 9.533072 9.533072 UO2 8 - O 9.533072 6.809337 9.533072 UO2 8 - O 9.533072 9.533072 6.809337 UO2 8 - O 9.533072 9.533072 9.533072 UO2 8 - &END COORD + &MD + ECONS_START_VAL -118.398 + ENSEMBLE NVT + STEPS 40 + TEMPERATURE [K] 300.0 + TIMESTEP [fs] 1.0 + &THERMOSTAT + REGION global + &NOSE + &END NOSE + &END THERMOSTAT + &END MD &PRINT - &CELL - &END CELL - &KINDS - &END KINDS + &RESTART + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 20 + &END EACH + &END RESTART + &RESTART_HISTORY ON + &EACH + MD 20 + &END EACH + &END RESTART_HISTORY + &STRESS + &EACH + MD 20 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 20 + &END EACH + &END TRAJECTORY + &VELOCITIES + &EACH + MD 20 + &END EACH + &END VELOCITIES &END PRINT - &TOPOLOGY - CONNECTIVITY user - PARA_RES off - &END TOPOLOGY - &END SUBSYS +&END MOTION + +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 1/0.129629 + C [eV*angstrom^6] 229.04 + R1 [angstrom] 1.17 + R2 [angstrom] 1.62 + R3 [angstrom] 2.84 + RCUT [angstrom] 10.4 + &END BUCK4RANGES + &WILLIAMS + A [eV] 844.41 + ATOMS O U + B [angstrom^-1] 1/0.425243 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +1.186267 + K2 [eV*angstrom^-2] 70.824 + K4 [eV*angstrom^-4] 850.0 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + 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6.809337 9.533072 UO2 8 + O 6.809337 9.533072 6.809337 UO2 8 + O 9.533072 6.809337 6.809337 UO2 8 + O 6.809337 9.533072 9.533072 UO2 8 + O 9.533072 6.809337 9.533072 UO2 8 + O 9.533072 9.533072 6.809337 UO2 8 + O 9.533072 9.533072 9.533072 UO2 8 + &END COORD + &PRINT + &CELL + &END CELL + &KINDS + &END KINDS + &END PRINT + &TOPOLOGY + CONNECTIVITY user + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-2/UO2-4x4x4-cs-fixd-npt.inp b/tests/Fist/regtest-7-2/UO2-4x4x4-cs-fixd-npt.inp index 6872002396..0f39e13b13 100644 --- a/tests/Fist/regtest-7-2/UO2-4x4x4-cs-fixd-npt.inp +++ b/tests/Fist/regtest-7-2/UO2-4x4x4-cs-fixd-npt.inp @@ -1,910 +1,912 @@ &GLOBAL + PRINT_LEVEL low PROJECT UO2-4x4x4-cs-fixd-md - PRINT_LEVEL low - RUN_TYPE md - WALLTIME 300 - &TIMINGS - SORT_BY_SELF_TIME yes - THRESHOLD 0.0000000001 - &END TIMINGS + RUN_TYPE md + WALLTIME 300 + &TIMINGS + SORT_BY_SELF_TIME yes + THRESHOLD 0.0000000001 + &END TIMINGS &END GLOBAL + &MOTION - &CONSTRAINT - &FIXED_ATOMS - COMPONENTS_TO_FIX xyz - LIST 1..672 - &END FIXED_ATOMS - &END CONSTRAINT - &MD - ENSEMBLE NPT_F - STEPS 5 - TIMESTEP [fs] 0.5 - TEMPERATURE [K] 500.0 - &BAROSTAT - PRESSURE [bar] 1.0 - TIMECON [fs] 100.0 - &END BAROSTAT - &THERMOSTAT - REGION global - &NOSE - TIMECON [fs] 100.0 - &END NOSE - &END THERMOSTAT - &END MD - &PRINT - &RESTART - BACKUP_COPIES 0 - &END RESTART - &RESTART_HISTORY OFF - &END RESTART_HISTORY - &STRUCTURE_DATA - POSITION 1 - POSITION 2 - POSITION 3 - POSITION 4 - POSITION 5 - POSITION 6 - &END STRUCTURE_DATA - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR analytical - &MM - &FORCEFIELD - &SHELL O - CORE_CHARGE +1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 70.824 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &SHELL U - CORE_CHARGE -2.84 - SHELL_CHARGE +6.84 - MASS_FRACTION 0.01 - SPRING [eV*angstrom^-2] 171.556 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 20908.03 - B [angstrom^-1] 1/0.129629 - C [eV*angstrom^6] 229.04 - R1 [angstrom] 1.17 - R2 [angstrom] 1.62 - R3 [angstrom] 2.84 - RCUT [angstrom] 10.4 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 844.41 - B [angstrom^-1] 1/0.425243 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_SPLINE [hartree] 1.0E3 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.3 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 32 32 32 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &PRINT - &FORCES - NDIGITS 6 - &END FORCES - &STRESS_TENSOR - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 21.87537964 -0.32813069 0.00000000 - B -0.32813069 21.87537964 0.00000000 - C 0.00000000 0.00000000 21.88030271 # V = 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64 - O 0.687500 0.562500 0.562500 UO2 64 - O 0.562500 0.687500 0.687500 UO2 64 - O 0.687500 0.562500 0.687500 UO2 64 - O 0.687500 0.687500 0.562500 UO2 64 - O 0.687500 0.687500 0.687500 UO2 64 -# Skin 1: 56 unit cells, 672 atoms (index 1 to 672) - &END COORD - &KIND U - &END KIND - &KIND O - &END KIND + &CONSTRAINT + &FIXED_ATOMS + COMPONENTS_TO_FIX xyz + LIST 1..672 + &END FIXED_ATOMS + &END CONSTRAINT + &MD + ENSEMBLE NPT_F + STEPS 5 + TEMPERATURE [K] 500.0 + TIMESTEP [fs] 0.5 + &BAROSTAT + PRESSURE [bar] 1.0 + TIMECON [fs] 100.0 + &END BAROSTAT + &THERMOSTAT + REGION global + &NOSE + TIMECON [fs] 100.0 + &END NOSE + &END THERMOSTAT + &END MD &PRINT - &CELL - &END CELL + &RESTART + BACKUP_COPIES 0 + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &STRUCTURE_DATA + POSITION 1 + POSITION 2 + POSITION 3 + POSITION 4 + POSITION 5 + POSITION 6 + &END STRUCTURE_DATA &END PRINT - &TOPOLOGY - CONNECTIVITY user - PARA_RES off - &END TOPOLOGY - &END SUBSYS +&END MOTION + +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR analytical + &MM + &FORCEFIELD + &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 1/0.129629 + C [eV*angstrom^6] 229.04 + R1 [angstrom] 1.17 + R2 [angstrom] 1.62 + R3 [angstrom] 2.84 + RCUT [angstrom] 10.4 + &END BUCK4RANGES + &WILLIAMS + A [eV] 844.41 + ATOMS O U + B [angstrom^-1] 1/0.425243 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +1.186267 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL + &SHELL U + CORE_CHARGE -2.84 + MASS_FRACTION 0.01 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE +6.84 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SPLINE + EMAX_SPLINE [hartree] 1.0E3 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.3 + &END SPLINE + &END FORCEFIELD + 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--- a/tests/Fist/regtest-7-2/UO2-4x4x4-cs-fixd-nvt.inp +++ b/tests/Fist/regtest-7-2/UO2-4x4x4-cs-fixd-nvt.inp @@ -1,910 +1,912 @@ &GLOBAL + PRINT_LEVEL low PROJECT UO2-4x4x4-cs-fixd-md - PRINT_LEVEL low - RUN_TYPE md - WALLTIME 300 - &TIMINGS - SORT_BY_SELF_TIME yes - THRESHOLD 0.00001 - &END TIMINGS + RUN_TYPE md + WALLTIME 300 + &TIMINGS + SORT_BY_SELF_TIME yes + THRESHOLD 0.00001 + &END TIMINGS &END GLOBAL + &MOTION - &CONSTRAINT - &FIXED_ATOMS - COMPONENTS_TO_FIX xyz - LIST 1..672 - &END FIXED_ATOMS - &END CONSTRAINT - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP [fs] 0.5 - TEMPERATURE [K] 500.0 - &BAROSTAT - PRESSURE [bar] 1.0 - TIMECON [fs] 100.0 - &END BAROSTAT - &THERMOSTAT - REGION global - &NOSE - TIMECON [fs] 100.0 - &END NOSE - &END THERMOSTAT - &END MD - &PRINT - &RESTART - BACKUP_COPIES 0 - &END RESTART - &RESTART_HISTORY OFF - &END RESTART_HISTORY - &STRUCTURE_DATA - POSITION 1 - POSITION 2 - POSITION 3 - POSITION 4 - POSITION 5 - POSITION 6 - &END STRUCTURE_DATA - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR analytical - &MM - &FORCEFIELD - &SHELL O - CORE_CHARGE +1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 70.824 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &SHELL U - CORE_CHARGE -2.84 - SHELL_CHARGE +6.84 - MASS_FRACTION 0.01 - SPRING [eV*angstrom^-2] 171.556 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 20908.03 - B [angstrom^-1] 1/0.129629 - C [eV*angstrom^6] 229.04 - R1 [angstrom] 1.17 - R2 [angstrom] 1.62 - R3 [angstrom] 2.84 - RCUT [angstrom] 10.4 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 844.41 - B [angstrom^-1] 1/0.425243 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_SPLINE [hartree] 1.0E3 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.3 - &END SPLINE - 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0.937500 0.062500 0.187500 UO2 41 - O 0.937500 0.187500 0.062500 UO2 41 - O 0.937500 0.187500 0.187500 UO2 41 - U 0.750000 0.000000 0.250000 UO2 42 - U 0.750000 0.125000 0.375000 UO2 42 - U 0.875000 0.000000 0.375000 UO2 42 - U 0.875000 0.125000 0.250000 UO2 42 - O 0.812500 0.062500 0.312500 UO2 42 - O 0.812500 0.062500 0.437500 UO2 42 - O 0.812500 0.187500 0.312500 UO2 42 - O 0.937500 0.062500 0.312500 UO2 42 - O 0.812500 0.187500 0.437500 UO2 42 - O 0.937500 0.062500 0.437500 UO2 42 - O 0.937500 0.187500 0.312500 UO2 42 - O 0.937500 0.187500 0.437500 UO2 42 - U 0.750000 0.000000 0.500000 UO2 43 - U 0.750000 0.125000 0.625000 UO2 43 - U 0.875000 0.000000 0.625000 UO2 43 - U 0.875000 0.125000 0.500000 UO2 43 - O 0.812500 0.062500 0.562500 UO2 43 - O 0.812500 0.062500 0.687500 UO2 43 - O 0.812500 0.187500 0.562500 UO2 43 - O 0.937500 0.062500 0.562500 UO2 43 - O 0.812500 0.187500 0.687500 UO2 43 - O 0.937500 0.062500 0.687500 UO2 43 - O 0.937500 0.187500 0.562500 UO2 43 - O 0.937500 0.187500 0.687500 UO2 43 - U 0.750000 0.000000 0.750000 UO2 44 - U 0.750000 0.125000 0.875000 UO2 44 - U 0.875000 0.000000 0.875000 UO2 44 - U 0.875000 0.125000 0.750000 UO2 44 - O 0.812500 0.062500 0.812500 UO2 44 - O 0.812500 0.062500 0.937500 UO2 44 - O 0.812500 0.187500 0.812500 UO2 44 - O 0.937500 0.062500 0.812500 UO2 44 - O 0.812500 0.187500 0.937500 UO2 44 - O 0.937500 0.062500 0.937500 UO2 44 - O 0.937500 0.187500 0.812500 UO2 44 - O 0.937500 0.187500 0.937500 UO2 44 - U 0.750000 0.250000 0.000000 UO2 45 - U 0.750000 0.375000 0.125000 UO2 45 - U 0.875000 0.250000 0.125000 UO2 45 - U 0.875000 0.375000 0.000000 UO2 45 - O 0.812500 0.312500 0.062500 UO2 45 - O 0.812500 0.312500 0.187500 UO2 45 - O 0.812500 0.437500 0.062500 UO2 45 - O 0.937500 0.312500 0.062500 UO2 45 - O 0.812500 0.437500 0.187500 UO2 45 - O 0.937500 0.312500 0.187500 UO2 45 - O 0.937500 0.437500 0.062500 UO2 45 - O 0.937500 0.437500 0.187500 UO2 45 - U 0.750000 0.250000 0.250000 UO2 46 - U 0.750000 0.375000 0.375000 UO2 46 - U 0.875000 0.250000 0.375000 UO2 46 - U 0.875000 0.375000 0.250000 UO2 46 - O 0.812500 0.312500 0.312500 UO2 46 - O 0.812500 0.312500 0.437500 UO2 46 - O 0.812500 0.437500 0.312500 UO2 46 - O 0.937500 0.312500 0.312500 UO2 46 - O 0.812500 0.437500 0.437500 UO2 46 - O 0.937500 0.312500 0.437500 UO2 46 - O 0.937500 0.437500 0.312500 UO2 46 - O 0.937500 0.437500 0.437500 UO2 46 - U 0.750000 0.250000 0.500000 UO2 47 - U 0.750000 0.375000 0.625000 UO2 47 - U 0.875000 0.250000 0.625000 UO2 47 - U 0.875000 0.375000 0.500000 UO2 47 - O 0.812500 0.312500 0.562500 UO2 47 - O 0.812500 0.312500 0.687500 UO2 47 - O 0.812500 0.437500 0.562500 UO2 47 - O 0.937500 0.312500 0.562500 UO2 47 - O 0.812500 0.437500 0.687500 UO2 47 - O 0.937500 0.312500 0.687500 UO2 47 - O 0.937500 0.437500 0.562500 UO2 47 - O 0.937500 0.437500 0.687500 UO2 47 - U 0.750000 0.250000 0.750000 UO2 48 - U 0.750000 0.375000 0.875000 UO2 48 - U 0.875000 0.250000 0.875000 UO2 48 - U 0.875000 0.375000 0.750000 UO2 48 - O 0.812500 0.312500 0.812500 UO2 48 - O 0.812500 0.312500 0.937500 UO2 48 - O 0.812500 0.437500 0.812500 UO2 48 - O 0.937500 0.312500 0.812500 UO2 48 - O 0.812500 0.437500 0.937500 UO2 48 - O 0.937500 0.312500 0.937500 UO2 48 - O 0.937500 0.437500 0.812500 UO2 48 - O 0.937500 0.437500 0.937500 UO2 48 - U 0.750000 0.500000 0.000000 UO2 49 - U 0.750000 0.625000 0.125000 UO2 49 - U 0.875000 0.500000 0.125000 UO2 49 - U 0.875000 0.625000 0.000000 UO2 49 - O 0.812500 0.562500 0.062500 UO2 49 - O 0.812500 0.562500 0.187500 UO2 49 - O 0.812500 0.687500 0.062500 UO2 49 - O 0.937500 0.562500 0.062500 UO2 49 - O 0.812500 0.687500 0.187500 UO2 49 - O 0.937500 0.562500 0.187500 UO2 49 - O 0.937500 0.687500 0.062500 UO2 49 - O 0.937500 0.687500 0.187500 UO2 49 - U 0.750000 0.500000 0.250000 UO2 50 - U 0.750000 0.625000 0.375000 UO2 50 - U 0.875000 0.500000 0.375000 UO2 50 - U 0.875000 0.625000 0.250000 UO2 50 - O 0.812500 0.562500 0.312500 UO2 50 - O 0.812500 0.562500 0.437500 UO2 50 - O 0.812500 0.687500 0.312500 UO2 50 - O 0.937500 0.562500 0.312500 UO2 50 - O 0.812500 0.687500 0.437500 UO2 50 - O 0.937500 0.562500 0.437500 UO2 50 - O 0.937500 0.687500 0.312500 UO2 50 - O 0.937500 0.687500 0.437500 UO2 50 - U 0.750000 0.500000 0.500000 UO2 51 - U 0.750000 0.625000 0.625000 UO2 51 - U 0.875000 0.500000 0.625000 UO2 51 - U 0.875000 0.625000 0.500000 UO2 51 - O 0.812500 0.562500 0.562500 UO2 51 - O 0.812500 0.562500 0.687500 UO2 51 - O 0.812500 0.687500 0.562500 UO2 51 - O 0.937500 0.562500 0.562500 UO2 51 - O 0.812500 0.687500 0.687500 UO2 51 - O 0.937500 0.562500 0.687500 UO2 51 - O 0.937500 0.687500 0.562500 UO2 51 - O 0.937500 0.687500 0.687500 UO2 51 - U 0.750000 0.500000 0.750000 UO2 52 - U 0.750000 0.625000 0.875000 UO2 52 - U 0.875000 0.500000 0.875000 UO2 52 - U 0.875000 0.625000 0.750000 UO2 52 - O 0.812500 0.562500 0.812500 UO2 52 - O 0.812500 0.562500 0.937500 UO2 52 - O 0.812500 0.687500 0.812500 UO2 52 - O 0.937500 0.562500 0.812500 UO2 52 - O 0.812500 0.687500 0.937500 UO2 52 - O 0.937500 0.562500 0.937500 UO2 52 - O 0.937500 0.687500 0.812500 UO2 52 - O 0.937500 0.687500 0.937500 UO2 52 - U 0.750000 0.750000 0.000000 UO2 53 - U 0.750000 0.875000 0.125000 UO2 53 - U 0.875000 0.750000 0.125000 UO2 53 - U 0.875000 0.875000 0.000000 UO2 53 - O 0.812500 0.812500 0.062500 UO2 53 - O 0.812500 0.812500 0.187500 UO2 53 - O 0.812500 0.937500 0.062500 UO2 53 - O 0.937500 0.812500 0.062500 UO2 53 - O 0.812500 0.937500 0.187500 UO2 53 - O 0.937500 0.812500 0.187500 UO2 53 - O 0.937500 0.937500 0.062500 UO2 53 - O 0.937500 0.937500 0.187500 UO2 53 - U 0.750000 0.750000 0.250000 UO2 54 - U 0.750000 0.875000 0.375000 UO2 54 - U 0.875000 0.750000 0.375000 UO2 54 - U 0.875000 0.875000 0.250000 UO2 54 - O 0.812500 0.812500 0.312500 UO2 54 - O 0.812500 0.812500 0.437500 UO2 54 - O 0.812500 0.937500 0.312500 UO2 54 - O 0.937500 0.812500 0.312500 UO2 54 - O 0.812500 0.937500 0.437500 UO2 54 - O 0.937500 0.812500 0.437500 UO2 54 - O 0.937500 0.937500 0.312500 UO2 54 - O 0.937500 0.937500 0.437500 UO2 54 - U 0.750000 0.750000 0.500000 UO2 55 - U 0.750000 0.875000 0.625000 UO2 55 - U 0.875000 0.750000 0.625000 UO2 55 - U 0.875000 0.875000 0.500000 UO2 55 - O 0.812500 0.812500 0.562500 UO2 55 - O 0.812500 0.812500 0.687500 UO2 55 - O 0.812500 0.937500 0.562500 UO2 55 - O 0.937500 0.812500 0.562500 UO2 55 - O 0.812500 0.937500 0.687500 UO2 55 - O 0.937500 0.812500 0.687500 UO2 55 - O 0.937500 0.937500 0.562500 UO2 55 - O 0.937500 0.937500 0.687500 UO2 55 - U 0.750000 0.750000 0.750000 UO2 56 - U 0.750000 0.875000 0.875000 UO2 56 - U 0.875000 0.750000 0.875000 UO2 56 - U 0.875000 0.875000 0.750000 UO2 56 - O 0.812500 0.812500 0.812500 UO2 56 - O 0.812500 0.812500 0.937500 UO2 56 - O 0.812500 0.937500 0.812500 UO2 56 - O 0.937500 0.812500 0.812500 UO2 56 - O 0.812500 0.937500 0.937500 UO2 56 - O 0.937500 0.812500 0.937500 UO2 56 - O 0.937500 0.937500 0.812500 UO2 56 - O 0.937500 0.937500 0.937500 UO2 56 - U 0.250000 0.250000 0.250000 UO2 57 - U 0.250000 0.375000 0.375000 UO2 57 - U 0.375000 0.250000 0.375000 UO2 57 - U 0.375000 0.375000 0.250000 UO2 57 - O 0.312500 0.312500 0.312500 UO2 57 - O 0.312500 0.312500 0.437500 UO2 57 - O 0.312500 0.437500 0.312500 UO2 57 - O 0.437500 0.312500 0.312500 UO2 57 - O 0.312500 0.437500 0.437500 UO2 57 - O 0.437500 0.312500 0.437500 UO2 57 - O 0.437500 0.437500 0.312500 UO2 57 - O 0.437500 0.437500 0.437500 UO2 57 - U 0.250000 0.250000 0.500000 UO2 58 - U 0.250000 0.375000 0.625000 UO2 58 - U 0.375000 0.250000 0.625000 UO2 58 - U 0.375000 0.375000 0.500000 UO2 58 - O 0.312500 0.312500 0.562500 UO2 58 - O 0.312500 0.312500 0.687500 UO2 58 - O 0.312500 0.437500 0.562500 UO2 58 - O 0.437500 0.312500 0.562500 UO2 58 - O 0.312500 0.437500 0.687500 UO2 58 - O 0.437500 0.312500 0.687500 UO2 58 - O 0.437500 0.437500 0.562500 UO2 58 - O 0.437500 0.437500 0.687500 UO2 58 - U 0.250000 0.500000 0.250000 UO2 59 - U 0.250000 0.625000 0.375000 UO2 59 - U 0.375000 0.500000 0.375000 UO2 59 - U 0.375000 0.625000 0.250000 UO2 59 - O 0.312500 0.562500 0.312500 UO2 59 - O 0.312500 0.562500 0.437500 UO2 59 - O 0.312500 0.687500 0.312500 UO2 59 - O 0.437500 0.562500 0.312500 UO2 59 - O 0.312500 0.687500 0.437500 UO2 59 - O 0.437500 0.562500 0.437500 UO2 59 - O 0.437500 0.687500 0.312500 UO2 59 - O 0.437500 0.687500 0.437500 UO2 59 - U 0.250000 0.500000 0.500000 UO2 60 - U 0.250000 0.625000 0.625000 UO2 60 - U 0.375000 0.500000 0.625000 UO2 60 - U 0.375000 0.625000 0.500000 UO2 60 - O 0.312500 0.562500 0.562500 UO2 60 - O 0.312500 0.562500 0.687500 UO2 60 - O 0.312500 0.687500 0.562500 UO2 60 - O 0.437500 0.562500 0.562500 UO2 60 - O 0.312500 0.687500 0.687500 UO2 60 - O 0.437500 0.562500 0.687500 UO2 60 - O 0.437500 0.687500 0.562500 UO2 60 - O 0.437500 0.687500 0.687500 UO2 60 - U 0.500000 0.250000 0.250000 UO2 61 - U 0.500000 0.375000 0.375000 UO2 61 - U 0.625000 0.250000 0.375000 UO2 61 - U 0.625000 0.375000 0.250000 UO2 61 - O 0.562500 0.312500 0.312500 UO2 61 - O 0.562500 0.312500 0.437500 UO2 61 - O 0.562500 0.437500 0.312500 UO2 61 - O 0.687500 0.312500 0.312500 UO2 61 - O 0.562500 0.437500 0.437500 UO2 61 - O 0.687500 0.312500 0.437500 UO2 61 - O 0.687500 0.437500 0.312500 UO2 61 - O 0.687500 0.437500 0.437500 UO2 61 - U 0.500000 0.250000 0.500000 UO2 62 - U 0.500000 0.375000 0.625000 UO2 62 - U 0.625000 0.250000 0.625000 UO2 62 - U 0.625000 0.375000 0.500000 UO2 62 - O 0.562500 0.312500 0.562500 UO2 62 - O 0.562500 0.312500 0.687500 UO2 62 - O 0.562500 0.437500 0.562500 UO2 62 - O 0.687500 0.312500 0.562500 UO2 62 - O 0.562500 0.437500 0.687500 UO2 62 - O 0.687500 0.312500 0.687500 UO2 62 - O 0.687500 0.437500 0.562500 UO2 62 - O 0.687500 0.437500 0.687500 UO2 62 - U 0.500000 0.500000 0.250000 UO2 63 - U 0.500000 0.625000 0.375000 UO2 63 - U 0.625000 0.500000 0.375000 UO2 63 - U 0.625000 0.625000 0.250000 UO2 63 - O 0.562500 0.562500 0.312500 UO2 63 - O 0.562500 0.562500 0.437500 UO2 63 - O 0.562500 0.687500 0.312500 UO2 63 - O 0.687500 0.562500 0.312500 UO2 63 - O 0.562500 0.687500 0.437500 UO2 63 - O 0.687500 0.562500 0.437500 UO2 63 - O 0.687500 0.687500 0.312500 UO2 63 - O 0.687500 0.687500 0.437500 UO2 63 - U 0.500000 0.500000 0.500000 UO2 64 - U 0.500000 0.625000 0.625000 UO2 64 - U 0.625000 0.500000 0.625000 UO2 64 - U 0.625000 0.625000 0.500000 UO2 64 - O 0.562500 0.562500 0.562500 UO2 64 - O 0.562500 0.562500 0.687500 UO2 64 - O 0.562500 0.687500 0.562500 UO2 64 - O 0.687500 0.562500 0.562500 UO2 64 - O 0.562500 0.687500 0.687500 UO2 64 - O 0.687500 0.562500 0.687500 UO2 64 - O 0.687500 0.687500 0.562500 UO2 64 - O 0.687500 0.687500 0.687500 UO2 64 -# Skin 1: 56 unit cells, 672 atoms (index 1 to 672) - &END COORD - &KIND U - &END KIND - &KIND O - &END KIND + &CONSTRAINT + &FIXED_ATOMS + COMPONENTS_TO_FIX xyz + LIST 1..672 + &END FIXED_ATOMS + &END CONSTRAINT + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE [K] 500.0 + TIMESTEP [fs] 0.5 + &BAROSTAT + PRESSURE [bar] 1.0 + TIMECON [fs] 100.0 + &END BAROSTAT + &THERMOSTAT + REGION global + &NOSE + TIMECON [fs] 100.0 + &END NOSE + &END THERMOSTAT + &END MD &PRINT - &CELL - &END CELL + &RESTART + BACKUP_COPIES 0 + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &STRUCTURE_DATA + POSITION 1 + POSITION 2 + POSITION 3 + POSITION 4 + POSITION 5 + POSITION 6 + &END STRUCTURE_DATA &END PRINT - &TOPOLOGY - CONNECTIVITY user - PARA_RES off - &END TOPOLOGY - &END SUBSYS +&END MOTION + +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR analytical + &MM + &FORCEFIELD + &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 1/0.129629 + C [eV*angstrom^6] 229.04 + R1 [angstrom] 1.17 + R2 [angstrom] 1.62 + R3 [angstrom] 2.84 + RCUT [angstrom] 10.4 + &END BUCK4RANGES + &WILLIAMS + A [eV] 844.41 + ATOMS O U + B [angstrom^-1] 1/0.425243 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +1.186267 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL + &SHELL U + CORE_CHARGE -2.84 + MASS_FRACTION 0.01 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE +6.84 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SPLINE + EMAX_SPLINE [hartree] 1.0E3 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.3 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 32 32 32 + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &PRINT + &FORCES + NDIGITS 6 + &END FORCES + &STRESS_TENSOR + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + A 21.87537964 -0.32813069 0.00000000 + B -0.32813069 21.87537964 0.00000000 + C 0.00000000 0.00000000 21.88030271 # V = 10468.0743, x = -0.03 + &END CELL + &COORD + SCALED + U 0.000000 0.000000 0.000000 UO2 1 + U 0.000000 0.125000 0.125000 UO2 1 + U 0.125000 0.000000 0.125000 UO2 1 + U 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0.687500 0.687500 UO2 64 + # Skin 1: 56 unit cells, 672 atoms (index 1 to 672) + &END COORD + &KIND U + &END KIND + &KIND O + &END KIND + &PRINT + &CELL + &END CELL + &END PRINT + &TOPOLOGY + CONNECTIVITY user + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-2/UO2-4x4x4-cs-fixd-restart.inp b/tests/Fist/regtest-7-2/UO2-4x4x4-cs-fixd-restart.inp index 72bd897825..ce1dc2d944 100644 --- a/tests/Fist/regtest-7-2/UO2-4x4x4-cs-fixd-restart.inp +++ b/tests/Fist/regtest-7-2/UO2-4x4x4-cs-fixd-restart.inp @@ -1,911 +1,914 @@ &GLOBAL + PRINT_LEVEL low PROJECT UO2-4x4x4-cs-fixd - PRINT_LEVEL low - RUN_TYPE geo_opt - WALLTIME 300 - &TIMINGS - SORT_BY_SELF_TIME yes - THRESHOLD 0.001 - &END TIMINGS + RUN_TYPE geo_opt + WALLTIME 300 + &TIMINGS + SORT_BY_SELF_TIME yes + THRESHOLD 0.001 + &END TIMINGS &END GLOBAL + &EXT_RESTART - RESTART_FILE_NAME UO2-4x4x4-cs-fixd-1.restart + RESTART_FILE_NAME UO2-4x4x4-cs-fixd-1.restart &END EXT_RESTART + &MOTION - &CONSTRAINT - &FIXED_ATOMS - COMPONENTS_TO_FIX xyz - LIST 1..672 - &END FIXED_ATOMS - &END CONSTRAINT - &GEO_OPT - OPTIMIZER cg - MAX_ITER 8 - MAX_DR 0.001 - RMS_DR 0.0003 - MAX_FORCE 0.001 - RMS_FORCE 0.0003 - &CG - &LINE_SEARCH - TYPE 2PNT - &2PNT - &END 2PNT - &END LINE_SEARCH - &END CG - &END GEO_OPT - &PRINT - &RESTART - BACKUP_COPIES 0 - &END RESTART - &RESTART_HISTORY OFF - &END RESTART_HISTORY - &STRUCTURE_DATA - POSITION 1 - POSITION 2 - POSITION 3 - POSITION 4 - POSITION 5 - POSITION 6 - &END STRUCTURE_DATA - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR analytical - &MM - &FORCEFIELD - &SHELL O - CORE_CHARGE +1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 70.824 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &SHELL U - CORE_CHARGE -2.84 - SHELL_CHARGE +6.84 - MASS_FRACTION 0.01 - SPRING [eV*angstrom^-2] 171.556 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 20908.03 - B [angstrom^-1] 1/0.129629 - C [eV*angstrom^6] 229.04 - R1 [angstrom] 1.17 - R2 [angstrom] 1.62 - R3 [angstrom] 2.84 - RCUT [angstrom] 10.4 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 844.41 - B [angstrom^-1] 1/0.425243 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_SPLINE [hartree] 1.0E3 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.3 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 32 32 32 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &PRINT - &FORCES - NDIGITS 6 - &END FORCES - &STRESS_TENSOR - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 21.87537964 -0.32813069 0.00000000 - B -0.32813069 21.87537964 0.00000000 - C 0.00000000 0.00000000 21.88030271 # V = 10468.0743, x = -0.03 - &END CELL - 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0.687500 UO2 7 - O 0.187500 0.312500 0.687500 UO2 7 - O 0.187500 0.437500 0.562500 UO2 7 - O 0.187500 0.437500 0.687500 UO2 7 - U 0.000000 0.250000 0.750000 UO2 8 - U 0.000000 0.375000 0.875000 UO2 8 - U 0.125000 0.250000 0.875000 UO2 8 - U 0.125000 0.375000 0.750000 UO2 8 - O 0.062500 0.312500 0.812500 UO2 8 - O 0.062500 0.312500 0.937500 UO2 8 - O 0.062500 0.437500 0.812500 UO2 8 - O 0.187500 0.312500 0.812500 UO2 8 - O 0.062500 0.437500 0.937500 UO2 8 - O 0.187500 0.312500 0.937500 UO2 8 - O 0.187500 0.437500 0.812500 UO2 8 - O 0.187500 0.437500 0.937500 UO2 8 - U 0.000000 0.500000 0.000000 UO2 9 - U 0.000000 0.625000 0.125000 UO2 9 - U 0.125000 0.500000 0.125000 UO2 9 - U 0.125000 0.625000 0.000000 UO2 9 - O 0.062500 0.562500 0.062500 UO2 9 - O 0.062500 0.562500 0.187500 UO2 9 - O 0.062500 0.687500 0.062500 UO2 9 - O 0.187500 0.562500 0.062500 UO2 9 - O 0.062500 0.687500 0.187500 UO2 9 - O 0.187500 0.562500 0.187500 UO2 9 - O 0.187500 0.687500 0.062500 UO2 9 - O 0.187500 0.687500 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+ A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 1/0.129629 + C [eV*angstrom^6] 229.04 + R1 [angstrom] 1.17 + R2 [angstrom] 1.62 + R3 [angstrom] 2.84 + RCUT [angstrom] 10.4 + &END BUCK4RANGES + &WILLIAMS + A [eV] 844.41 + ATOMS O U + B [angstrom^-1] 1/0.425243 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +1.186267 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL + &SHELL U + CORE_CHARGE -2.84 + MASS_FRACTION 0.01 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE +6.84 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SPLINE + EMAX_SPLINE [hartree] 1.0E3 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.3 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 32 32 32 + &RS_GRID + 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57 + O 0.312500 0.312500 0.312500 UO2 57 + O 0.312500 0.312500 0.437500 UO2 57 + O 0.312500 0.437500 0.312500 UO2 57 + O 0.437500 0.312500 0.312500 UO2 57 + O 0.312500 0.437500 0.437500 UO2 57 + O 0.437500 0.312500 0.437500 UO2 57 + O 0.437500 0.437500 0.312500 UO2 57 + O 0.437500 0.437500 0.437500 UO2 57 + U 0.250000 0.250000 0.500000 UO2 58 + U 0.250000 0.375000 0.625000 UO2 58 + U 0.375000 0.250000 0.625000 UO2 58 + U 0.375000 0.375000 0.500000 UO2 58 + O 0.312500 0.312500 0.562500 UO2 58 + O 0.312500 0.312500 0.687500 UO2 58 + O 0.312500 0.437500 0.562500 UO2 58 + O 0.437500 0.312500 0.562500 UO2 58 + O 0.312500 0.437500 0.687500 UO2 58 + O 0.437500 0.312500 0.687500 UO2 58 + O 0.437500 0.437500 0.562500 UO2 58 + O 0.437500 0.437500 0.687500 UO2 58 + U 0.250000 0.500000 0.250000 UO2 59 + U 0.250000 0.625000 0.375000 UO2 59 + U 0.375000 0.500000 0.375000 UO2 59 + U 0.375000 0.625000 0.250000 UO2 59 + O 0.312500 0.562500 0.312500 UO2 59 + O 0.312500 0.562500 0.437500 UO2 59 + O 0.312500 0.687500 0.312500 UO2 59 + O 0.437500 0.562500 0.312500 UO2 59 + O 0.312500 0.687500 0.437500 UO2 59 + O 0.437500 0.562500 0.437500 UO2 59 + O 0.437500 0.687500 0.312500 UO2 59 + O 0.437500 0.687500 0.437500 UO2 59 + U 0.250000 0.500000 0.500000 UO2 60 + U 0.250000 0.625000 0.625000 UO2 60 + U 0.375000 0.500000 0.625000 UO2 60 + U 0.375000 0.625000 0.500000 UO2 60 + O 0.312500 0.562500 0.562500 UO2 60 + O 0.312500 0.562500 0.687500 UO2 60 + O 0.312500 0.687500 0.562500 UO2 60 + O 0.437500 0.562500 0.562500 UO2 60 + O 0.312500 0.687500 0.687500 UO2 60 + O 0.437500 0.562500 0.687500 UO2 60 + O 0.437500 0.687500 0.562500 UO2 60 + O 0.437500 0.687500 0.687500 UO2 60 + U 0.500000 0.250000 0.250000 UO2 61 + U 0.500000 0.375000 0.375000 UO2 61 + U 0.625000 0.250000 0.375000 UO2 61 + U 0.625000 0.375000 0.250000 UO2 61 + O 0.562500 0.312500 0.312500 UO2 61 + O 0.562500 0.312500 0.437500 UO2 61 + O 0.562500 0.437500 0.312500 UO2 61 + O 0.687500 0.312500 0.312500 UO2 61 + O 0.562500 0.437500 0.437500 UO2 61 + O 0.687500 0.312500 0.437500 UO2 61 + O 0.687500 0.437500 0.312500 UO2 61 + O 0.687500 0.437500 0.437500 UO2 61 + U 0.500000 0.250000 0.500000 UO2 62 + U 0.500000 0.375000 0.625000 UO2 62 + U 0.625000 0.250000 0.625000 UO2 62 + U 0.625000 0.375000 0.500000 UO2 62 + O 0.562500 0.312500 0.562500 UO2 62 + O 0.562500 0.312500 0.687500 UO2 62 + O 0.562500 0.437500 0.562500 UO2 62 + O 0.687500 0.312500 0.562500 UO2 62 + O 0.562500 0.437500 0.687500 UO2 62 + O 0.687500 0.312500 0.687500 UO2 62 + O 0.687500 0.437500 0.562500 UO2 62 + O 0.687500 0.437500 0.687500 UO2 62 + U 0.500000 0.500000 0.250000 UO2 63 + U 0.500000 0.625000 0.375000 UO2 63 + U 0.625000 0.500000 0.375000 UO2 63 + U 0.625000 0.625000 0.250000 UO2 63 + O 0.562500 0.562500 0.312500 UO2 63 + O 0.562500 0.562500 0.437500 UO2 63 + O 0.562500 0.687500 0.312500 UO2 63 + O 0.687500 0.562500 0.312500 UO2 63 + O 0.562500 0.687500 0.437500 UO2 63 + O 0.687500 0.562500 0.437500 UO2 63 + O 0.687500 0.687500 0.312500 UO2 63 + O 0.687500 0.687500 0.437500 UO2 63 + U 0.500000 0.500000 0.500000 UO2 64 + U 0.500000 0.625000 0.625000 UO2 64 + U 0.625000 0.500000 0.625000 UO2 64 + U 0.625000 0.625000 0.500000 UO2 64 + O 0.562500 0.562500 0.562500 UO2 64 + O 0.562500 0.562500 0.687500 UO2 64 + O 0.562500 0.687500 0.562500 UO2 64 + O 0.687500 0.562500 0.562500 UO2 64 + O 0.562500 0.687500 0.687500 UO2 64 + O 0.687500 0.562500 0.687500 UO2 64 + O 0.687500 0.687500 0.562500 UO2 64 + O 0.687500 0.687500 0.687500 UO2 64 + # Skin 1: 56 unit cells, 672 atoms (index 1 to 672) + &END COORD + &KIND U + &END KIND + &KIND O + &END KIND + &PRINT + &CELL + &END CELL + &END PRINT + &TOPOLOGY + CONN_FILE_FORMAT OFF + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-2/UO2-4x4x4-cs-fixd.inp b/tests/Fist/regtest-7-2/UO2-4x4x4-cs-fixd.inp index e755c0c390..c7af2378c9 100644 --- a/tests/Fist/regtest-7-2/UO2-4x4x4-cs-fixd.inp +++ b/tests/Fist/regtest-7-2/UO2-4x4x4-cs-fixd.inp @@ -1,908 +1,910 @@ &GLOBAL + PRINT_LEVEL low PROJECT UO2-4x4x4-cs-fixd - PRINT_LEVEL low - RUN_TYPE geo_opt - WALLTIME 300 - &TIMINGS - SORT_BY_SELF_TIME yes - THRESHOLD 0.001 - &END TIMINGS + RUN_TYPE geo_opt + WALLTIME 300 + &TIMINGS + SORT_BY_SELF_TIME yes + THRESHOLD 0.001 + &END TIMINGS &END GLOBAL + &MOTION - &CONSTRAINT - &FIXED_ATOMS - COMPONENTS_TO_FIX xyz - LIST 1..672 - &END FIXED_ATOMS - &END CONSTRAINT - &GEO_OPT - OPTIMIZER cg - MAX_ITER 4 - MAX_DR 0.001 - RMS_DR 0.0003 - MAX_FORCE 0.001 - RMS_FORCE 0.0003 - &CG - &LINE_SEARCH - TYPE 2PNT - &2PNT - &END 2PNT - &END LINE_SEARCH - &END CG - &END GEO_OPT - &PRINT - &RESTART - BACKUP_COPIES 0 - &END RESTART - &RESTART_HISTORY OFF - &END RESTART_HISTORY - &STRUCTURE_DATA - POSITION 1 - POSITION 2 - POSITION 3 - POSITION 4 - POSITION 5 - POSITION 6 - &END STRUCTURE_DATA - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR analytical - &MM - &FORCEFIELD - &SHELL O - CORE_CHARGE +1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 70.824 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &SHELL U - CORE_CHARGE -2.84 - SHELL_CHARGE +6.84 - MASS_FRACTION 0.01 - SPRING [eV*angstrom^-2] 171.556 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 20908.03 - B [angstrom^-1] 1/0.129629 - C [eV*angstrom^6] 229.04 - R1 [angstrom] 1.17 - R2 [angstrom] 1.62 - R3 [angstrom] 2.84 - RCUT [angstrom] 10.4 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 844.41 - B [angstrom^-1] 1/0.425243 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_SPLINE [hartree] 1.0E3 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.3 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 32 32 32 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &PRINT - &FORCES - NDIGITS 6 - &END FORCES - &STRESS_TENSOR - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 21.87537964 -0.32813069 0.00000000 - B -0.32813069 21.87537964 0.00000000 - C 0.00000000 0.00000000 21.88030271 # V = 10468.0743, x = -0.03 - &END CELL - &COORD - SCALED - U 0.000000 0.000000 0.000000 UO2 1 - U 0.000000 0.125000 0.125000 UO2 1 - U 0.125000 0.000000 0.125000 UO2 1 - U 0.125000 0.125000 0.000000 UO2 1 - O 0.062500 0.062500 0.062500 UO2 1 - O 0.062500 0.062500 0.187500 UO2 1 - O 0.062500 0.187500 0.062500 UO2 1 - O 0.187500 0.062500 0.062500 UO2 1 - O 0.062500 0.187500 0.187500 UO2 1 - O 0.187500 0.062500 0.187500 UO2 1 - O 0.187500 0.187500 0.062500 UO2 1 - O 0.187500 0.187500 0.187500 UO2 1 - U 0.000000 0.000000 0.250000 UO2 2 - U 0.000000 0.125000 0.375000 UO2 2 - U 0.125000 0.000000 0.375000 UO2 2 - U 0.125000 0.125000 0.250000 UO2 2 - O 0.062500 0.062500 0.312500 UO2 2 - O 0.062500 0.062500 0.437500 UO2 2 - O 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13 - O 0.062500 0.937500 0.187500 UO2 13 - O 0.187500 0.812500 0.187500 UO2 13 - O 0.187500 0.937500 0.062500 UO2 13 - O 0.187500 0.937500 0.187500 UO2 13 - U 0.000000 0.750000 0.250000 UO2 14 - U 0.000000 0.875000 0.375000 UO2 14 - U 0.125000 0.750000 0.375000 UO2 14 - U 0.125000 0.875000 0.250000 UO2 14 - O 0.062500 0.812500 0.312500 UO2 14 - O 0.062500 0.812500 0.437500 UO2 14 - O 0.062500 0.937500 0.312500 UO2 14 - O 0.187500 0.812500 0.312500 UO2 14 - O 0.062500 0.937500 0.437500 UO2 14 - O 0.187500 0.812500 0.437500 UO2 14 - O 0.187500 0.937500 0.312500 UO2 14 - O 0.187500 0.937500 0.437500 UO2 14 - U 0.000000 0.750000 0.500000 UO2 15 - U 0.000000 0.875000 0.625000 UO2 15 - U 0.125000 0.750000 0.625000 UO2 15 - U 0.125000 0.875000 0.500000 UO2 15 - O 0.062500 0.812500 0.562500 UO2 15 - O 0.062500 0.812500 0.687500 UO2 15 - O 0.062500 0.937500 0.562500 UO2 15 - O 0.187500 0.812500 0.562500 UO2 15 - O 0.062500 0.937500 0.687500 UO2 15 - O 0.187500 0.812500 0.687500 UO2 15 - O 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0.437500 UO2 63 - U 0.500000 0.500000 0.500000 UO2 64 - U 0.500000 0.625000 0.625000 UO2 64 - U 0.625000 0.500000 0.625000 UO2 64 - U 0.625000 0.625000 0.500000 UO2 64 - O 0.562500 0.562500 0.562500 UO2 64 - O 0.562500 0.562500 0.687500 UO2 64 - O 0.562500 0.687500 0.562500 UO2 64 - O 0.687500 0.562500 0.562500 UO2 64 - O 0.562500 0.687500 0.687500 UO2 64 - O 0.687500 0.562500 0.687500 UO2 64 - O 0.687500 0.687500 0.562500 UO2 64 - O 0.687500 0.687500 0.687500 UO2 64 -# Skin 1: 56 unit cells, 672 atoms (index 1 to 672) - &END COORD - &KIND U - &END KIND - &KIND O - &END KIND + &CONSTRAINT + &FIXED_ATOMS + COMPONENTS_TO_FIX xyz + LIST 1..672 + &END FIXED_ATOMS + &END CONSTRAINT + &GEO_OPT + MAX_DR 0.001 + MAX_FORCE 0.001 + MAX_ITER 4 + OPTIMIZER cg + RMS_DR 0.0003 + RMS_FORCE 0.0003 + &CG + &LINE_SEARCH + TYPE 2PNT + &2PNT + &END 2PNT + &END LINE_SEARCH + &END CG + &END GEO_OPT &PRINT - &CELL - &END CELL + &RESTART + BACKUP_COPIES 0 + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &STRUCTURE_DATA + POSITION 1 + POSITION 2 + POSITION 3 + POSITION 4 + POSITION 5 + POSITION 6 + &END STRUCTURE_DATA &END PRINT - &TOPOLOGY - CONN_FILE_FORMAT OFF - &END TOPOLOGY - &END SUBSYS +&END MOTION + +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR analytical + &MM + &FORCEFIELD + &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 1/0.129629 + C [eV*angstrom^6] 229.04 + R1 [angstrom] 1.17 + R2 [angstrom] 1.62 + R3 [angstrom] 2.84 + RCUT [angstrom] 10.4 + &END BUCK4RANGES + &WILLIAMS + A [eV] 844.41 + ATOMS O U + B [angstrom^-1] 1/0.425243 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +1.186267 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL + &SHELL U + CORE_CHARGE -2.84 + MASS_FRACTION 0.01 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE +6.84 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SPLINE + EMAX_SPLINE [hartree] 1.0E3 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.3 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 32 32 32 + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &PRINT + &FORCES + NDIGITS 6 + &END FORCES + &STRESS_TENSOR + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + A 21.87537964 -0.32813069 0.00000000 + B -0.32813069 21.87537964 0.00000000 + C 0.00000000 0.00000000 21.88030271 # V = 10468.0743, x = -0.03 + &END CELL + &COORD + SCALED + U 0.000000 0.000000 0.000000 UO2 1 + U 0.000000 0.125000 0.125000 UO2 1 + U 0.125000 0.000000 0.125000 UO2 1 + U 0.125000 0.125000 0.000000 UO2 1 + O 0.062500 0.062500 0.062500 UO2 1 + O 0.062500 0.062500 0.187500 UO2 1 + O 0.062500 0.187500 0.062500 UO2 1 + O 0.187500 0.062500 0.062500 UO2 1 + O 0.062500 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CONN_FILE_FORMAT OFF + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-2/UO2-4x4x4-fixd.inp b/tests/Fist/regtest-7-2/UO2-4x4x4-fixd.inp index 9284e1b2b5..08483d4b9a 100644 --- a/tests/Fist/regtest-7-2/UO2-4x4x4-fixd.inp +++ b/tests/Fist/regtest-7-2/UO2-4x4x4-fixd.inp @@ -1,906 +1,908 @@ &GLOBAL + PRINT_LEVEL low PROJECT UO2-4x4x4-fixd - PRINT_LEVEL low - RUN_TYPE geo_opt - WALLTIME 300 - &TIMINGS - SORT_BY_SELF_TIME yes - THRESHOLD 0.001 - &END TIMINGS + RUN_TYPE geo_opt + WALLTIME 300 + &TIMINGS + SORT_BY_SELF_TIME yes + THRESHOLD 0.001 + &END TIMINGS &END GLOBAL + &MOTION - &CONSTRAINT - &FIXED_ATOMS - COMPONENTS_TO_FIX xyz - LIST 1..672 - &END FIXED_ATOMS - &END CONSTRAINT - &GEO_OPT - OPTIMIZER cg - MAX_ITER 4 - MAX_DR 0.001 - RMS_DR 0.0003 - MAX_FORCE 0.001 - RMS_FORCE 0.0003 - &CG - &LINE_SEARCH - TYPE 2PNT - &2PNT - &END 2PNT - &END LINE_SEARCH - &END CG - &END GEO_OPT - &PRINT - &RESTART - BACKUP_COPIES 0 - &END RESTART - &RESTART_HISTORY OFF - &END RESTART_HISTORY - &STRUCTURE_DATA - POSITION 1 2 4 - POSITION 5..10 12 - POSITION 3 13..20 -1 11 - POSITION 22 0 30 2000 - POSITION_SCALED 1 2 4 - POS_SCALED 5..10 12 - POS_SCALED 3 13..20 -1 11 - POS_SCALED 22 0 30 2000 - &END STRUCTURE_DATA - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR analytical - &MM - &FORCEFIELD - ZBL_SCATTERING off - &CHARGE - ATOM U - CHARGE +3.227252 - &END CHARGE - &CHARGE - ATOM O - CHARGE -1.613626 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 566.498 - B [angstrom^-1] 1/0.42056 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - 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0.812500 0.562500 UO2 39 - O 0.562500 0.812500 0.687500 UO2 39 - O 0.562500 0.937500 0.562500 UO2 39 - O 0.687500 0.812500 0.562500 UO2 39 - O 0.562500 0.937500 0.687500 UO2 39 - O 0.687500 0.812500 0.687500 UO2 39 - O 0.687500 0.937500 0.562500 UO2 39 - O 0.687500 0.937500 0.687500 UO2 39 - U 0.500000 0.750000 0.750000 UO2 40 - U 0.500000 0.875000 0.875000 UO2 40 - U 0.625000 0.750000 0.875000 UO2 40 - U 0.625000 0.875000 0.750000 UO2 40 - O 0.562500 0.812500 0.812500 UO2 40 - O 0.562500 0.812500 0.937500 UO2 40 - O 0.562500 0.937500 0.812500 UO2 40 - O 0.687500 0.812500 0.812500 UO2 40 - O 0.562500 0.937500 0.937500 UO2 40 - O 0.687500 0.812500 0.937500 UO2 40 - O 0.687500 0.937500 0.812500 UO2 40 - O 0.687500 0.937500 0.937500 UO2 40 - U 0.750000 0.000000 0.000000 UO2 41 - U 0.750000 0.125000 0.125000 UO2 41 - U 0.875000 0.000000 0.125000 UO2 41 - U 0.875000 0.125000 0.000000 UO2 41 - O 0.812500 0.062500 0.062500 UO2 41 - O 0.812500 0.062500 0.187500 UO2 41 - O 0.812500 0.187500 0.062500 UO2 41 - O 0.937500 0.062500 0.062500 UO2 41 - O 0.812500 0.187500 0.187500 UO2 41 - O 0.937500 0.062500 0.187500 UO2 41 - O 0.937500 0.187500 0.062500 UO2 41 - O 0.937500 0.187500 0.187500 UO2 41 - U 0.750000 0.000000 0.250000 UO2 42 - U 0.750000 0.125000 0.375000 UO2 42 - U 0.875000 0.000000 0.375000 UO2 42 - U 0.875000 0.125000 0.250000 UO2 42 - O 0.812500 0.062500 0.312500 UO2 42 - O 0.812500 0.062500 0.437500 UO2 42 - O 0.812500 0.187500 0.312500 UO2 42 - O 0.937500 0.062500 0.312500 UO2 42 - O 0.812500 0.187500 0.437500 UO2 42 - O 0.937500 0.062500 0.437500 UO2 42 - O 0.937500 0.187500 0.312500 UO2 42 - O 0.937500 0.187500 0.437500 UO2 42 - U 0.750000 0.000000 0.500000 UO2 43 - U 0.750000 0.125000 0.625000 UO2 43 - U 0.875000 0.000000 0.625000 UO2 43 - U 0.875000 0.125000 0.500000 UO2 43 - O 0.812500 0.062500 0.562500 UO2 43 - O 0.812500 0.062500 0.687500 UO2 43 - O 0.812500 0.187500 0.562500 UO2 43 - O 0.937500 0.062500 0.562500 UO2 43 - O 0.812500 0.187500 0.687500 UO2 43 - O 0.937500 0.062500 0.687500 UO2 43 - O 0.937500 0.187500 0.562500 UO2 43 - O 0.937500 0.187500 0.687500 UO2 43 - U 0.750000 0.000000 0.750000 UO2 44 - U 0.750000 0.125000 0.875000 UO2 44 - U 0.875000 0.000000 0.875000 UO2 44 - U 0.875000 0.125000 0.750000 UO2 44 - O 0.812500 0.062500 0.812500 UO2 44 - O 0.812500 0.062500 0.937500 UO2 44 - O 0.812500 0.187500 0.812500 UO2 44 - O 0.937500 0.062500 0.812500 UO2 44 - O 0.812500 0.187500 0.937500 UO2 44 - O 0.937500 0.062500 0.937500 UO2 44 - O 0.937500 0.187500 0.812500 UO2 44 - O 0.937500 0.187500 0.937500 UO2 44 - U 0.750000 0.250000 0.000000 UO2 45 - U 0.750000 0.375000 0.125000 UO2 45 - U 0.875000 0.250000 0.125000 UO2 45 - U 0.875000 0.375000 0.000000 UO2 45 - O 0.812500 0.312500 0.062500 UO2 45 - O 0.812500 0.312500 0.187500 UO2 45 - O 0.812500 0.437500 0.062500 UO2 45 - O 0.937500 0.312500 0.062500 UO2 45 - O 0.812500 0.437500 0.187500 UO2 45 - O 0.937500 0.312500 0.187500 UO2 45 - O 0.937500 0.437500 0.062500 UO2 45 - O 0.937500 0.437500 0.187500 UO2 45 - U 0.750000 0.250000 0.250000 UO2 46 - U 0.750000 0.375000 0.375000 UO2 46 - U 0.875000 0.250000 0.375000 UO2 46 - U 0.875000 0.375000 0.250000 UO2 46 - O 0.812500 0.312500 0.312500 UO2 46 - O 0.812500 0.312500 0.437500 UO2 46 - O 0.812500 0.437500 0.312500 UO2 46 - O 0.937500 0.312500 0.312500 UO2 46 - O 0.812500 0.437500 0.437500 UO2 46 - O 0.937500 0.312500 0.437500 UO2 46 - O 0.937500 0.437500 0.312500 UO2 46 - O 0.937500 0.437500 0.437500 UO2 46 - U 0.750000 0.250000 0.500000 UO2 47 - U 0.750000 0.375000 0.625000 UO2 47 - U 0.875000 0.250000 0.625000 UO2 47 - U 0.875000 0.375000 0.500000 UO2 47 - O 0.812500 0.312500 0.562500 UO2 47 - O 0.812500 0.312500 0.687500 UO2 47 - O 0.812500 0.437500 0.562500 UO2 47 - O 0.937500 0.312500 0.562500 UO2 47 - O 0.812500 0.437500 0.687500 UO2 47 - O 0.937500 0.312500 0.687500 UO2 47 - O 0.937500 0.437500 0.562500 UO2 47 - O 0.937500 0.437500 0.687500 UO2 47 - U 0.750000 0.250000 0.750000 UO2 48 - U 0.750000 0.375000 0.875000 UO2 48 - U 0.875000 0.250000 0.875000 UO2 48 - U 0.875000 0.375000 0.750000 UO2 48 - O 0.812500 0.312500 0.812500 UO2 48 - O 0.812500 0.312500 0.937500 UO2 48 - O 0.812500 0.437500 0.812500 UO2 48 - O 0.937500 0.312500 0.812500 UO2 48 - O 0.812500 0.437500 0.937500 UO2 48 - O 0.937500 0.312500 0.937500 UO2 48 - O 0.937500 0.437500 0.812500 UO2 48 - O 0.937500 0.437500 0.937500 UO2 48 - U 0.750000 0.500000 0.000000 UO2 49 - U 0.750000 0.625000 0.125000 UO2 49 - U 0.875000 0.500000 0.125000 UO2 49 - U 0.875000 0.625000 0.000000 UO2 49 - O 0.812500 0.562500 0.062500 UO2 49 - O 0.812500 0.562500 0.187500 UO2 49 - O 0.812500 0.687500 0.062500 UO2 49 - O 0.937500 0.562500 0.062500 UO2 49 - O 0.812500 0.687500 0.187500 UO2 49 - O 0.937500 0.562500 0.187500 UO2 49 - O 0.937500 0.687500 0.062500 UO2 49 - O 0.937500 0.687500 0.187500 UO2 49 - U 0.750000 0.500000 0.250000 UO2 50 - U 0.750000 0.625000 0.375000 UO2 50 - U 0.875000 0.500000 0.375000 UO2 50 - U 0.875000 0.625000 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52 - O 0.812500 0.687500 0.812500 UO2 52 - O 0.937500 0.562500 0.812500 UO2 52 - O 0.812500 0.687500 0.937500 UO2 52 - O 0.937500 0.562500 0.937500 UO2 52 - O 0.937500 0.687500 0.812500 UO2 52 - O 0.937500 0.687500 0.937500 UO2 52 - U 0.750000 0.750000 0.000000 UO2 53 - U 0.750000 0.875000 0.125000 UO2 53 - U 0.875000 0.750000 0.125000 UO2 53 - U 0.875000 0.875000 0.000000 UO2 53 - O 0.812500 0.812500 0.062500 UO2 53 - O 0.812500 0.812500 0.187500 UO2 53 - O 0.812500 0.937500 0.062500 UO2 53 - O 0.937500 0.812500 0.062500 UO2 53 - O 0.812500 0.937500 0.187500 UO2 53 - O 0.937500 0.812500 0.187500 UO2 53 - O 0.937500 0.937500 0.062500 UO2 53 - O 0.937500 0.937500 0.187500 UO2 53 - U 0.750000 0.750000 0.250000 UO2 54 - U 0.750000 0.875000 0.375000 UO2 54 - U 0.875000 0.750000 0.375000 UO2 54 - U 0.875000 0.875000 0.250000 UO2 54 - O 0.812500 0.812500 0.312500 UO2 54 - O 0.812500 0.812500 0.437500 UO2 54 - O 0.812500 0.937500 0.312500 UO2 54 - O 0.937500 0.812500 0.312500 UO2 54 - O 0.812500 0.937500 0.437500 UO2 54 - O 0.937500 0.812500 0.437500 UO2 54 - O 0.937500 0.937500 0.312500 UO2 54 - O 0.937500 0.937500 0.437500 UO2 54 - U 0.750000 0.750000 0.500000 UO2 55 - U 0.750000 0.875000 0.625000 UO2 55 - U 0.875000 0.750000 0.625000 UO2 55 - U 0.875000 0.875000 0.500000 UO2 55 - O 0.812500 0.812500 0.562500 UO2 55 - O 0.812500 0.812500 0.687500 UO2 55 - O 0.812500 0.937500 0.562500 UO2 55 - O 0.937500 0.812500 0.562500 UO2 55 - O 0.812500 0.937500 0.687500 UO2 55 - O 0.937500 0.812500 0.687500 UO2 55 - O 0.937500 0.937500 0.562500 UO2 55 - O 0.937500 0.937500 0.687500 UO2 55 - U 0.750000 0.750000 0.750000 UO2 56 - U 0.750000 0.875000 0.875000 UO2 56 - U 0.875000 0.750000 0.875000 UO2 56 - U 0.875000 0.875000 0.750000 UO2 56 - O 0.812500 0.812500 0.812500 UO2 56 - O 0.812500 0.812500 0.937500 UO2 56 - O 0.812500 0.937500 0.812500 UO2 56 - O 0.937500 0.812500 0.812500 UO2 56 - O 0.812500 0.937500 0.937500 UO2 56 - O 0.937500 0.812500 0.937500 UO2 56 - O 0.937500 0.937500 0.812500 UO2 56 - O 0.937500 0.937500 0.937500 UO2 56 - U 0.250000 0.250000 0.250000 UO2 57 - U 0.250000 0.375000 0.375000 UO2 57 - U 0.375000 0.250000 0.375000 UO2 57 - U 0.375000 0.375000 0.250000 UO2 57 - O 0.312500 0.312500 0.312500 UO2 57 - O 0.312500 0.312500 0.437500 UO2 57 - O 0.312500 0.437500 0.312500 UO2 57 - O 0.437500 0.312500 0.312500 UO2 57 - O 0.312500 0.437500 0.437500 UO2 57 - O 0.437500 0.312500 0.437500 UO2 57 - O 0.437500 0.437500 0.312500 UO2 57 - O 0.437500 0.437500 0.437500 UO2 57 - U 0.250000 0.250000 0.500000 UO2 58 - U 0.250000 0.375000 0.625000 UO2 58 - U 0.375000 0.250000 0.625000 UO2 58 - U 0.375000 0.375000 0.500000 UO2 58 - O 0.312500 0.312500 0.562500 UO2 58 - O 0.312500 0.312500 0.687500 UO2 58 - O 0.312500 0.437500 0.562500 UO2 58 - O 0.437500 0.312500 0.562500 UO2 58 - O 0.312500 0.437500 0.687500 UO2 58 - O 0.437500 0.312500 0.687500 UO2 58 - O 0.437500 0.437500 0.562500 UO2 58 - O 0.437500 0.437500 0.687500 UO2 58 - U 0.250000 0.500000 0.250000 UO2 59 - U 0.250000 0.625000 0.375000 UO2 59 - U 0.375000 0.500000 0.375000 UO2 59 - U 0.375000 0.625000 0.250000 UO2 59 - O 0.312500 0.562500 0.312500 UO2 59 - O 0.312500 0.562500 0.437500 UO2 59 - O 0.312500 0.687500 0.312500 UO2 59 - O 0.437500 0.562500 0.312500 UO2 59 - O 0.312500 0.687500 0.437500 UO2 59 - O 0.437500 0.562500 0.437500 UO2 59 - O 0.437500 0.687500 0.312500 UO2 59 - O 0.437500 0.687500 0.437500 UO2 59 - U 0.250000 0.500000 0.500000 UO2 60 - U 0.250000 0.625000 0.625000 UO2 60 - U 0.375000 0.500000 0.625000 UO2 60 - U 0.375000 0.625000 0.500000 UO2 60 - O 0.312500 0.562500 0.562500 UO2 60 - O 0.312500 0.562500 0.687500 UO2 60 - O 0.312500 0.687500 0.562500 UO2 60 - O 0.437500 0.562500 0.562500 UO2 60 - O 0.312500 0.687500 0.687500 UO2 60 - O 0.437500 0.562500 0.687500 UO2 60 - O 0.437500 0.687500 0.562500 UO2 60 - O 0.437500 0.687500 0.687500 UO2 60 - U 0.500000 0.250000 0.250000 UO2 61 - U 0.500000 0.375000 0.375000 UO2 61 - U 0.625000 0.250000 0.375000 UO2 61 - U 0.625000 0.375000 0.250000 UO2 61 - O 0.562500 0.312500 0.312500 UO2 61 - O 0.562500 0.312500 0.437500 UO2 61 - O 0.562500 0.437500 0.312500 UO2 61 - O 0.687500 0.312500 0.312500 UO2 61 - O 0.562500 0.437500 0.437500 UO2 61 - O 0.687500 0.312500 0.437500 UO2 61 - O 0.687500 0.437500 0.312500 UO2 61 - O 0.687500 0.437500 0.437500 UO2 61 - U 0.500000 0.250000 0.500000 UO2 62 - U 0.500000 0.375000 0.625000 UO2 62 - U 0.625000 0.250000 0.625000 UO2 62 - U 0.625000 0.375000 0.500000 UO2 62 - O 0.562500 0.312500 0.562500 UO2 62 - O 0.562500 0.312500 0.687500 UO2 62 - O 0.562500 0.437500 0.562500 UO2 62 - O 0.687500 0.312500 0.562500 UO2 62 - O 0.562500 0.437500 0.687500 UO2 62 - O 0.687500 0.312500 0.687500 UO2 62 - O 0.687500 0.437500 0.562500 UO2 62 - O 0.687500 0.437500 0.687500 UO2 62 - U 0.500000 0.500000 0.250000 UO2 63 - U 0.500000 0.625000 0.375000 UO2 63 - U 0.625000 0.500000 0.375000 UO2 63 - U 0.625000 0.625000 0.250000 UO2 63 - O 0.562500 0.562500 0.312500 UO2 63 - O 0.562500 0.562500 0.437500 UO2 63 - O 0.562500 0.687500 0.312500 UO2 63 - O 0.687500 0.562500 0.312500 UO2 63 - O 0.562500 0.687500 0.437500 UO2 63 - O 0.687500 0.562500 0.437500 UO2 63 - O 0.687500 0.687500 0.312500 UO2 63 - O 0.687500 0.687500 0.437500 UO2 63 - U 0.500000 0.500000 0.500000 UO2 64 - U 0.500000 0.625000 0.625000 UO2 64 - U 0.625000 0.500000 0.625000 UO2 64 - U 0.625000 0.625000 0.500000 UO2 64 - O 0.562500 0.562500 0.562500 UO2 64 - O 0.562500 0.562500 0.687500 UO2 64 - O 0.562500 0.687500 0.562500 UO2 64 - O 0.687500 0.562500 0.562500 UO2 64 - O 0.562500 0.687500 0.687500 UO2 64 - O 0.687500 0.562500 0.687500 UO2 64 - O 0.687500 0.687500 0.562500 UO2 64 - O 0.687500 0.687500 0.687500 UO2 64 -# Skin 1: 56 unit cells, 672 atoms (index 1 to 672) - &END COORD - &KIND U - &END KIND - &KIND O - &END KIND + &CONSTRAINT + &FIXED_ATOMS + COMPONENTS_TO_FIX xyz + LIST 1..672 + &END FIXED_ATOMS + &END CONSTRAINT + &GEO_OPT + MAX_DR 0.001 + MAX_FORCE 0.001 + MAX_ITER 4 + OPTIMIZER cg + RMS_DR 0.0003 + RMS_FORCE 0.0003 + &CG + &LINE_SEARCH + TYPE 2PNT + &2PNT + &END 2PNT + &END LINE_SEARCH + &END CG + &END GEO_OPT &PRINT - &CELL - &END CELL + &RESTART + BACKUP_COPIES 0 + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &STRUCTURE_DATA + POSITION 1 2 4 + POSITION 5..10 12 + POSITION 3 13..20 -1 11 + POSITION 22 0 30 2000 + POSITION_SCALED 1 2 4 + POS_SCALED 5..10 12 + POS_SCALED 3 13..20 -1 11 + POS_SCALED 22 0 30 2000 + &END STRUCTURE_DATA &END PRINT - &TOPOLOGY - CONN_FILE_FORMAT OFF - &END TOPOLOGY - &END SUBSYS +&END MOTION + +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR analytical + &MM + &FORCEFIELD + ZBL_SCATTERING off + &CHARGE + ATOM U + CHARGE +3.227252 + &END CHARGE + &CHARGE + ATOM O + CHARGE -1.613626 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 11272.6 + ATOMS O O + B [angstrom^-1] 1/0.1363 + C [eV*angstrom^6] 134.0 + R1 [angstrom] 1.2 + R2 [angstrom] 2.1 + R3 [angstrom] 2.6 + RCUT [angstrom] 5.2 + &END BUCK4RANGES + &WILLIAMS + A [eV] 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0.687500 UO2 64 + # Skin 1: 56 unit cells, 672 atoms (index 1 to 672) + &END COORD + &KIND U + &END KIND + &KIND O + &END KIND + &PRINT + &CELL + &END CELL + &END PRINT + &TOPOLOGY + CONN_FILE_FORMAT OFF + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-2/UO2-switch2binary_restart-1.inp b/tests/Fist/regtest-7-2/UO2-switch2binary_restart-1.inp index 502256110f..01fe939755 100644 --- a/tests/Fist/regtest-7-2/UO2-switch2binary_restart-1.inp +++ b/tests/Fist/regtest-7-2/UO2-switch2binary_restart-1.inp @@ -1,238 +1,240 @@ &GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL medium PROJECT UO2-switch2binary_restart - FLUSH_SHOULD_FLUSH - PRINT_LEVEL medium - RUN_TYPE md + RUN_TYPE md &END GLOBAL + &MOTION - &MD - ENSEMBLE NVE - STEPS 20 - TIMESTEP [fs] 0.5 - TEMPERATURE [K] 300.0 - &THERMOSTAT - REGION MASSIVE - &NOSE - &END NOSE - &END THERMOSTAT - &END MD - &PRINT - &CELL OFF - &EACH - MD 1 - &END EACH - &END CELL - &RESTART - ADD_LAST NUMERIC - BACKUP_COPIES 1 - &EACH - MD 5 - &END EACH - &END RESTART - &RESTART_HISTORY ON - &EACH - MD 5 - &END EACH - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM U - CHARGE +3.227252 - &END CHARGE - &CHARGE - ATOM O - CHARGE -1.613626 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 566.498 - B [angstrom^-1] 1/0.42056 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &PRINT - &GRID_INFORMATION OFF - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - MD 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - MD 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - ABC 10.8949 10.8949 10.8949 - &END CELL - &COORD - U 0.000000 0.000000 0.000000 UO2 1 - U 0.000000 2.723735 2.723735 UO2 1 - U 2.723735 0.000000 2.723735 UO2 1 - U 2.723735 2.723735 0.000000 UO2 1 - O 1.361868 1.361868 1.361868 UO2 1 - O 1.361868 1.361868 4.085602 UO2 1 - O 1.361868 4.085602 1.361868 UO2 1 - O 4.085602 1.361868 1.361868 UO2 1 - O 1.361868 4.085602 4.085602 UO2 1 - O 4.085602 1.361868 4.085602 UO2 1 - O 4.085602 4.085602 1.361868 UO2 1 - O 4.085602 4.085602 4.085602 UO2 1 - U 0.000000 0.000000 5.447470 UO2 2 - U 0.000000 2.723735 8.171205 UO2 2 - U 2.723735 0.000000 8.171205 UO2 2 - U 2.723735 2.723735 5.447470 UO2 2 - O 1.361868 1.361868 6.809337 UO2 2 - O 1.361868 1.361868 9.533072 UO2 2 - O 1.361868 4.085602 6.809337 UO2 2 - O 4.085602 1.361868 6.809337 UO2 2 - O 1.361868 4.085602 9.533072 UO2 2 - O 4.085602 1.361868 9.533072 UO2 2 - O 4.085602 4.085602 6.809337 UO2 2 - O 4.085602 4.085602 9.533072 UO2 2 - U 0.000000 5.447470 0.000000 UO2 3 - U 0.000000 8.171205 2.723735 UO2 3 - U 2.723735 5.447470 2.723735 UO2 3 - U 2.723735 8.171205 0.000000 UO2 3 - O 1.361868 6.809337 1.361868 UO2 3 - O 1.361868 6.809337 4.085602 UO2 3 - O 1.361868 9.533072 1.361868 UO2 3 - O 4.085602 6.809337 1.361868 UO2 3 - O 1.361868 9.533072 4.085602 UO2 3 - O 4.085602 6.809337 4.085602 UO2 3 - O 4.085602 9.533072 1.361868 UO2 3 - O 4.085602 9.533072 4.085602 UO2 3 - U 0.000000 5.447470 5.447470 UO2 4 - U 0.000000 8.171205 8.171205 UO2 4 - U 2.723735 5.447470 8.171205 UO2 4 - U 2.723735 8.171205 5.447470 UO2 4 - O 1.361868 6.809337 6.809337 UO2 4 - O 1.361868 6.809337 9.533072 UO2 4 - O 1.361868 9.533072 6.809337 UO2 4 - O 4.085602 6.809337 6.809337 UO2 4 - O 1.361868 9.533072 9.533072 UO2 4 - O 4.085602 6.809337 9.533072 UO2 4 - O 4.085602 9.533072 6.809337 UO2 4 - O 4.085602 9.533072 9.533072 UO2 4 - U 5.447470 0.000000 0.000000 UO2 5 - U 5.447470 2.723735 2.723735 UO2 5 - U 8.171205 0.000000 2.723735 UO2 5 - U 8.171205 2.723735 0.000000 UO2 5 - O 6.809337 1.361868 1.361868 UO2 5 - O 6.809337 1.361868 4.085602 UO2 5 - O 6.809337 4.085602 1.361868 UO2 5 - O 9.533072 1.361868 1.361868 UO2 5 - O 6.809337 4.085602 4.085602 UO2 5 - O 9.533072 1.361868 4.085602 UO2 5 - O 9.533072 4.085602 1.361868 UO2 5 - O 9.533072 4.085602 4.085602 UO2 5 - U 5.447470 0.000000 5.447470 UO2 6 - U 5.447470 2.723735 8.171205 UO2 6 - U 8.171205 0.000000 8.171205 UO2 6 - U 8.171205 2.723735 5.447470 UO2 6 - O 6.809337 1.361868 6.809337 UO2 6 - O 6.809337 1.361868 9.533072 UO2 6 - O 6.809337 4.085602 6.809337 UO2 6 - O 9.533072 1.361868 6.809337 UO2 6 - O 6.809337 4.085602 9.533072 UO2 6 - O 9.533072 1.361868 9.533072 UO2 6 - O 9.533072 4.085602 6.809337 UO2 6 - O 9.533072 4.085602 9.533072 UO2 6 - U 5.447470 5.447470 0.000000 UO2 7 - U 5.447470 8.171205 2.723735 UO2 7 - U 8.171205 5.447470 2.723735 UO2 7 - U 8.171205 8.171205 0.000000 UO2 7 - O 6.809337 6.809337 1.361868 UO2 7 - O 6.809337 6.809337 4.085602 UO2 7 - O 6.809337 9.533072 1.361868 UO2 7 - O 9.533072 6.809337 1.361868 UO2 7 - O 6.809337 9.533072 4.085602 UO2 7 - O 9.533072 6.809337 4.085602 UO2 7 - O 9.533072 9.533072 1.361868 UO2 7 - O 9.533072 9.533072 4.085602 UO2 7 - U 5.447470 5.447470 5.447470 UO2 8 - U 5.447470 8.171205 8.171205 UO2 8 - U 8.171205 5.447470 8.171205 UO2 8 - U 8.171205 8.171205 5.447470 UO2 8 - O 6.809337 6.809337 6.809337 UO2 8 - O 6.809337 6.809337 9.533072 UO2 8 - O 6.809337 9.533072 6.809337 UO2 8 - O 9.533072 6.809337 6.809337 UO2 8 - O 6.809337 9.533072 9.533072 UO2 8 - O 9.533072 6.809337 9.533072 UO2 8 - O 9.533072 9.533072 6.809337 UO2 8 - O 9.533072 9.533072 9.533072 UO2 8 - &END COORD + &MD + ENSEMBLE NVE + STEPS 20 + TEMPERATURE [K] 300.0 + TIMESTEP [fs] 0.5 + &THERMOSTAT + REGION MASSIVE + &NOSE + &END NOSE + &END THERMOSTAT + &END MD &PRINT - &TOPOLOGY_INFO - XYZ_INFO - &END + &CELL OFF + &EACH + MD 1 + &END EACH + &END CELL + &RESTART + ADD_LAST NUMERIC + BACKUP_COPIES 1 + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY ON + &EACH + MD 5 + &END EACH + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS +&END MOTION + +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM U + CHARGE +3.227252 + &END CHARGE + &CHARGE + ATOM O + CHARGE -1.613626 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 11272.6 + ATOMS O O + B [angstrom^-1] 1/0.1363 + C [eV*angstrom^6] 134.0 + R1 [angstrom] 1.2 + R2 [angstrom] 2.1 + R3 [angstrom] 2.6 + RCUT [angstrom] 5.2 + &END BUCK4RANGES + &WILLIAMS + A [eV] 566.498 + ATOMS O U + B [angstrom^-1] 1/0.42056 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE replicated + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &PRINT + &GRID_INFORMATION OFF + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + MD 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + MD 1 + &END EACH + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + ABC 10.8949 10.8949 10.8949 + &END CELL + &COORD + U 0.000000 0.000000 0.000000 UO2 1 + U 0.000000 2.723735 2.723735 UO2 1 + U 2.723735 0.000000 2.723735 UO2 1 + U 2.723735 2.723735 0.000000 UO2 1 + O 1.361868 1.361868 1.361868 UO2 1 + O 1.361868 1.361868 4.085602 UO2 1 + O 1.361868 4.085602 1.361868 UO2 1 + O 4.085602 1.361868 1.361868 UO2 1 + O 1.361868 4.085602 4.085602 UO2 1 + O 4.085602 1.361868 4.085602 UO2 1 + O 4.085602 4.085602 1.361868 UO2 1 + O 4.085602 4.085602 4.085602 UO2 1 + U 0.000000 0.000000 5.447470 UO2 2 + U 0.000000 2.723735 8.171205 UO2 2 + U 2.723735 0.000000 8.171205 UO2 2 + U 2.723735 2.723735 5.447470 UO2 2 + O 1.361868 1.361868 6.809337 UO2 2 + O 1.361868 1.361868 9.533072 UO2 2 + O 1.361868 4.085602 6.809337 UO2 2 + O 4.085602 1.361868 6.809337 UO2 2 + O 1.361868 4.085602 9.533072 UO2 2 + O 4.085602 1.361868 9.533072 UO2 2 + O 4.085602 4.085602 6.809337 UO2 2 + O 4.085602 4.085602 9.533072 UO2 2 + U 0.000000 5.447470 0.000000 UO2 3 + U 0.000000 8.171205 2.723735 UO2 3 + U 2.723735 5.447470 2.723735 UO2 3 + U 2.723735 8.171205 0.000000 UO2 3 + O 1.361868 6.809337 1.361868 UO2 3 + O 1.361868 6.809337 4.085602 UO2 3 + O 1.361868 9.533072 1.361868 UO2 3 + O 4.085602 6.809337 1.361868 UO2 3 + O 1.361868 9.533072 4.085602 UO2 3 + O 4.085602 6.809337 4.085602 UO2 3 + O 4.085602 9.533072 1.361868 UO2 3 + O 4.085602 9.533072 4.085602 UO2 3 + U 0.000000 5.447470 5.447470 UO2 4 + U 0.000000 8.171205 8.171205 UO2 4 + U 2.723735 5.447470 8.171205 UO2 4 + U 2.723735 8.171205 5.447470 UO2 4 + O 1.361868 6.809337 6.809337 UO2 4 + O 1.361868 6.809337 9.533072 UO2 4 + O 1.361868 9.533072 6.809337 UO2 4 + O 4.085602 6.809337 6.809337 UO2 4 + O 1.361868 9.533072 9.533072 UO2 4 + O 4.085602 6.809337 9.533072 UO2 4 + O 4.085602 9.533072 6.809337 UO2 4 + O 4.085602 9.533072 9.533072 UO2 4 + U 5.447470 0.000000 0.000000 UO2 5 + U 5.447470 2.723735 2.723735 UO2 5 + U 8.171205 0.000000 2.723735 UO2 5 + U 8.171205 2.723735 0.000000 UO2 5 + O 6.809337 1.361868 1.361868 UO2 5 + O 6.809337 1.361868 4.085602 UO2 5 + O 6.809337 4.085602 1.361868 UO2 5 + O 9.533072 1.361868 1.361868 UO2 5 + O 6.809337 4.085602 4.085602 UO2 5 + O 9.533072 1.361868 4.085602 UO2 5 + O 9.533072 4.085602 1.361868 UO2 5 + O 9.533072 4.085602 4.085602 UO2 5 + U 5.447470 0.000000 5.447470 UO2 6 + U 5.447470 2.723735 8.171205 UO2 6 + U 8.171205 0.000000 8.171205 UO2 6 + U 8.171205 2.723735 5.447470 UO2 6 + O 6.809337 1.361868 6.809337 UO2 6 + O 6.809337 1.361868 9.533072 UO2 6 + O 6.809337 4.085602 6.809337 UO2 6 + O 9.533072 1.361868 6.809337 UO2 6 + O 6.809337 4.085602 9.533072 UO2 6 + O 9.533072 1.361868 9.533072 UO2 6 + O 9.533072 4.085602 6.809337 UO2 6 + O 9.533072 4.085602 9.533072 UO2 6 + U 5.447470 5.447470 0.000000 UO2 7 + U 5.447470 8.171205 2.723735 UO2 7 + U 8.171205 5.447470 2.723735 UO2 7 + U 8.171205 8.171205 0.000000 UO2 7 + O 6.809337 6.809337 1.361868 UO2 7 + O 6.809337 6.809337 4.085602 UO2 7 + O 6.809337 9.533072 1.361868 UO2 7 + O 9.533072 6.809337 1.361868 UO2 7 + O 6.809337 9.533072 4.085602 UO2 7 + O 9.533072 6.809337 4.085602 UO2 7 + O 9.533072 9.533072 1.361868 UO2 7 + O 9.533072 9.533072 4.085602 UO2 7 + U 5.447470 5.447470 5.447470 UO2 8 + U 5.447470 8.171205 8.171205 UO2 8 + U 8.171205 5.447470 8.171205 UO2 8 + U 8.171205 8.171205 5.447470 UO2 8 + O 6.809337 6.809337 6.809337 UO2 8 + O 6.809337 6.809337 9.533072 UO2 8 + O 6.809337 9.533072 6.809337 UO2 8 + O 9.533072 6.809337 6.809337 UO2 8 + O 6.809337 9.533072 9.533072 UO2 8 + O 9.533072 6.809337 9.533072 UO2 8 + O 9.533072 9.533072 6.809337 UO2 8 + O 9.533072 9.533072 9.533072 UO2 8 + &END COORD + &PRINT + &TOPOLOGY_INFO + XYZ_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-2/UO2-switch2binary_restart-2.inp b/tests/Fist/regtest-7-2/UO2-switch2binary_restart-2.inp index 8705d15114..aded364fe9 100644 --- a/tests/Fist/regtest-7-2/UO2-switch2binary_restart-2.inp +++ b/tests/Fist/regtest-7-2/UO2-switch2binary_restart-2.inp @@ -1,243 +1,246 @@ #CPQA DEPENDS UO2-switch2binary_restart-1.inp &GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL medium PROJECT UO2-switch2binary_restart - FLUSH_SHOULD_FLUSH - PRINT_LEVEL medium - RUN_TYPE md + RUN_TYPE md &END GLOBAL + &EXT_RESTART - RESTART_FILE_NAME UO2-switch2binary_restart-1.restart + RESTART_FILE_NAME UO2-switch2binary_restart-1.restart &END EXT_RESTART + &MOTION - &MD - ENSEMBLE NVE - STEPS 20 - TIMESTEP [fs] 0.5 - TEMPERATURE [K] 300.0 - &THERMOSTAT - REGION MASSIVE - &NOSE - &END NOSE - &END THERMOSTAT - &END MD - &PRINT - &CELL OFF - &EACH - MD 1 - &END EACH - &END CELL - &RESTART - ADD_LAST NUMERIC - BACKUP_COPIES 1 - SPLIT_RESTART_FILE - &EACH - MD 5 - &END EACH - &END RESTART - &RESTART_HISTORY ON - &EACH - MD 5 - &END EACH - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM U - CHARGE +3.227252 - &END CHARGE - &CHARGE - ATOM O - CHARGE -1.613626 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 566.498 - B [angstrom^-1] 1/0.42056 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &PRINT - &GRID_INFORMATION OFF - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - MD 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - MD 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - ABC 10.8949 10.8949 10.8949 - &END CELL - &COORD - U 0.000000 0.000000 0.000000 UO2 1 - U 0.000000 2.723735 2.723735 UO2 1 - U 2.723735 0.000000 2.723735 UO2 1 - U 2.723735 2.723735 0.000000 UO2 1 - O 1.361868 1.361868 1.361868 UO2 1 - O 1.361868 1.361868 4.085602 UO2 1 - O 1.361868 4.085602 1.361868 UO2 1 - O 4.085602 1.361868 1.361868 UO2 1 - O 1.361868 4.085602 4.085602 UO2 1 - O 4.085602 1.361868 4.085602 UO2 1 - O 4.085602 4.085602 1.361868 UO2 1 - O 4.085602 4.085602 4.085602 UO2 1 - U 0.000000 0.000000 5.447470 UO2 2 - U 0.000000 2.723735 8.171205 UO2 2 - U 2.723735 0.000000 8.171205 UO2 2 - U 2.723735 2.723735 5.447470 UO2 2 - O 1.361868 1.361868 6.809337 UO2 2 - O 1.361868 1.361868 9.533072 UO2 2 - O 1.361868 4.085602 6.809337 UO2 2 - O 4.085602 1.361868 6.809337 UO2 2 - O 1.361868 4.085602 9.533072 UO2 2 - O 4.085602 1.361868 9.533072 UO2 2 - O 4.085602 4.085602 6.809337 UO2 2 - O 4.085602 4.085602 9.533072 UO2 2 - U 0.000000 5.447470 0.000000 UO2 3 - U 0.000000 8.171205 2.723735 UO2 3 - U 2.723735 5.447470 2.723735 UO2 3 - U 2.723735 8.171205 0.000000 UO2 3 - O 1.361868 6.809337 1.361868 UO2 3 - O 1.361868 6.809337 4.085602 UO2 3 - O 1.361868 9.533072 1.361868 UO2 3 - O 4.085602 6.809337 1.361868 UO2 3 - O 1.361868 9.533072 4.085602 UO2 3 - O 4.085602 6.809337 4.085602 UO2 3 - O 4.085602 9.533072 1.361868 UO2 3 - O 4.085602 9.533072 4.085602 UO2 3 - U 0.000000 5.447470 5.447470 UO2 4 - U 0.000000 8.171205 8.171205 UO2 4 - U 2.723735 5.447470 8.171205 UO2 4 - U 2.723735 8.171205 5.447470 UO2 4 - O 1.361868 6.809337 6.809337 UO2 4 - O 1.361868 6.809337 9.533072 UO2 4 - O 1.361868 9.533072 6.809337 UO2 4 - O 4.085602 6.809337 6.809337 UO2 4 - O 1.361868 9.533072 9.533072 UO2 4 - O 4.085602 6.809337 9.533072 UO2 4 - O 4.085602 9.533072 6.809337 UO2 4 - O 4.085602 9.533072 9.533072 UO2 4 - U 5.447470 0.000000 0.000000 UO2 5 - U 5.447470 2.723735 2.723735 UO2 5 - U 8.171205 0.000000 2.723735 UO2 5 - U 8.171205 2.723735 0.000000 UO2 5 - O 6.809337 1.361868 1.361868 UO2 5 - O 6.809337 1.361868 4.085602 UO2 5 - O 6.809337 4.085602 1.361868 UO2 5 - O 9.533072 1.361868 1.361868 UO2 5 - O 6.809337 4.085602 4.085602 UO2 5 - O 9.533072 1.361868 4.085602 UO2 5 - O 9.533072 4.085602 1.361868 UO2 5 - O 9.533072 4.085602 4.085602 UO2 5 - U 5.447470 0.000000 5.447470 UO2 6 - U 5.447470 2.723735 8.171205 UO2 6 - U 8.171205 0.000000 8.171205 UO2 6 - U 8.171205 2.723735 5.447470 UO2 6 - O 6.809337 1.361868 6.809337 UO2 6 - O 6.809337 1.361868 9.533072 UO2 6 - O 6.809337 4.085602 6.809337 UO2 6 - O 9.533072 1.361868 6.809337 UO2 6 - O 6.809337 4.085602 9.533072 UO2 6 - O 9.533072 1.361868 9.533072 UO2 6 - O 9.533072 4.085602 6.809337 UO2 6 - O 9.533072 4.085602 9.533072 UO2 6 - U 5.447470 5.447470 0.000000 UO2 7 - U 5.447470 8.171205 2.723735 UO2 7 - U 8.171205 5.447470 2.723735 UO2 7 - U 8.171205 8.171205 0.000000 UO2 7 - O 6.809337 6.809337 1.361868 UO2 7 - O 6.809337 6.809337 4.085602 UO2 7 - O 6.809337 9.533072 1.361868 UO2 7 - O 9.533072 6.809337 1.361868 UO2 7 - O 6.809337 9.533072 4.085602 UO2 7 - O 9.533072 6.809337 4.085602 UO2 7 - O 9.533072 9.533072 1.361868 UO2 7 - O 9.533072 9.533072 4.085602 UO2 7 - U 5.447470 5.447470 5.447470 UO2 8 - U 5.447470 8.171205 8.171205 UO2 8 - U 8.171205 5.447470 8.171205 UO2 8 - U 8.171205 8.171205 5.447470 UO2 8 - O 6.809337 6.809337 6.809337 UO2 8 - O 6.809337 6.809337 9.533072 UO2 8 - O 6.809337 9.533072 6.809337 UO2 8 - O 9.533072 6.809337 6.809337 UO2 8 - O 6.809337 9.533072 9.533072 UO2 8 - O 9.533072 6.809337 9.533072 UO2 8 - O 9.533072 9.533072 6.809337 UO2 8 - O 9.533072 9.533072 9.533072 UO2 8 - &END COORD + &MD + ENSEMBLE NVE + STEPS 20 + TEMPERATURE [K] 300.0 + TIMESTEP [fs] 0.5 + &THERMOSTAT + REGION MASSIVE + &NOSE + &END NOSE + &END THERMOSTAT + &END MD &PRINT - &TOPOLOGY_INFO - XYZ_INFO - &END + &CELL OFF + &EACH + MD 1 + &END EACH + &END CELL + &RESTART + ADD_LAST NUMERIC + BACKUP_COPIES 1 + SPLIT_RESTART_FILE + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY ON + &EACH + MD 5 + &END EACH + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS +&END MOTION + +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM U + CHARGE +3.227252 + &END CHARGE + &CHARGE + ATOM O + CHARGE -1.613626 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 11272.6 + ATOMS O O + B [angstrom^-1] 1/0.1363 + C [eV*angstrom^6] 134.0 + R1 [angstrom] 1.2 + R2 [angstrom] 2.1 + R3 [angstrom] 2.6 + RCUT [angstrom] 5.2 + &END BUCK4RANGES + &WILLIAMS + A [eV] 566.498 + ATOMS O U + B [angstrom^-1] 1/0.42056 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE replicated + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &PRINT + &GRID_INFORMATION OFF + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + MD 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + MD 1 + &END EACH + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + ABC 10.8949 10.8949 10.8949 + &END CELL + &COORD + U 0.000000 0.000000 0.000000 UO2 1 + U 0.000000 2.723735 2.723735 UO2 1 + U 2.723735 0.000000 2.723735 UO2 1 + U 2.723735 2.723735 0.000000 UO2 1 + O 1.361868 1.361868 1.361868 UO2 1 + O 1.361868 1.361868 4.085602 UO2 1 + O 1.361868 4.085602 1.361868 UO2 1 + O 4.085602 1.361868 1.361868 UO2 1 + O 1.361868 4.085602 4.085602 UO2 1 + O 4.085602 1.361868 4.085602 UO2 1 + O 4.085602 4.085602 1.361868 UO2 1 + O 4.085602 4.085602 4.085602 UO2 1 + U 0.000000 0.000000 5.447470 UO2 2 + U 0.000000 2.723735 8.171205 UO2 2 + U 2.723735 0.000000 8.171205 UO2 2 + U 2.723735 2.723735 5.447470 UO2 2 + O 1.361868 1.361868 6.809337 UO2 2 + O 1.361868 1.361868 9.533072 UO2 2 + O 1.361868 4.085602 6.809337 UO2 2 + O 4.085602 1.361868 6.809337 UO2 2 + O 1.361868 4.085602 9.533072 UO2 2 + O 4.085602 1.361868 9.533072 UO2 2 + O 4.085602 4.085602 6.809337 UO2 2 + O 4.085602 4.085602 9.533072 UO2 2 + U 0.000000 5.447470 0.000000 UO2 3 + U 0.000000 8.171205 2.723735 UO2 3 + U 2.723735 5.447470 2.723735 UO2 3 + U 2.723735 8.171205 0.000000 UO2 3 + O 1.361868 6.809337 1.361868 UO2 3 + O 1.361868 6.809337 4.085602 UO2 3 + O 1.361868 9.533072 1.361868 UO2 3 + O 4.085602 6.809337 1.361868 UO2 3 + O 1.361868 9.533072 4.085602 UO2 3 + O 4.085602 6.809337 4.085602 UO2 3 + O 4.085602 9.533072 1.361868 UO2 3 + O 4.085602 9.533072 4.085602 UO2 3 + U 0.000000 5.447470 5.447470 UO2 4 + U 0.000000 8.171205 8.171205 UO2 4 + U 2.723735 5.447470 8.171205 UO2 4 + U 2.723735 8.171205 5.447470 UO2 4 + O 1.361868 6.809337 6.809337 UO2 4 + O 1.361868 6.809337 9.533072 UO2 4 + O 1.361868 9.533072 6.809337 UO2 4 + O 4.085602 6.809337 6.809337 UO2 4 + O 1.361868 9.533072 9.533072 UO2 4 + O 4.085602 6.809337 9.533072 UO2 4 + O 4.085602 9.533072 6.809337 UO2 4 + O 4.085602 9.533072 9.533072 UO2 4 + U 5.447470 0.000000 0.000000 UO2 5 + U 5.447470 2.723735 2.723735 UO2 5 + U 8.171205 0.000000 2.723735 UO2 5 + U 8.171205 2.723735 0.000000 UO2 5 + O 6.809337 1.361868 1.361868 UO2 5 + O 6.809337 1.361868 4.085602 UO2 5 + O 6.809337 4.085602 1.361868 UO2 5 + O 9.533072 1.361868 1.361868 UO2 5 + O 6.809337 4.085602 4.085602 UO2 5 + O 9.533072 1.361868 4.085602 UO2 5 + O 9.533072 4.085602 1.361868 UO2 5 + O 9.533072 4.085602 4.085602 UO2 5 + U 5.447470 0.000000 5.447470 UO2 6 + U 5.447470 2.723735 8.171205 UO2 6 + U 8.171205 0.000000 8.171205 UO2 6 + U 8.171205 2.723735 5.447470 UO2 6 + O 6.809337 1.361868 6.809337 UO2 6 + O 6.809337 1.361868 9.533072 UO2 6 + O 6.809337 4.085602 6.809337 UO2 6 + O 9.533072 1.361868 6.809337 UO2 6 + O 6.809337 4.085602 9.533072 UO2 6 + O 9.533072 1.361868 9.533072 UO2 6 + O 9.533072 4.085602 6.809337 UO2 6 + O 9.533072 4.085602 9.533072 UO2 6 + U 5.447470 5.447470 0.000000 UO2 7 + U 5.447470 8.171205 2.723735 UO2 7 + U 8.171205 5.447470 2.723735 UO2 7 + U 8.171205 8.171205 0.000000 UO2 7 + O 6.809337 6.809337 1.361868 UO2 7 + O 6.809337 6.809337 4.085602 UO2 7 + O 6.809337 9.533072 1.361868 UO2 7 + O 9.533072 6.809337 1.361868 UO2 7 + O 6.809337 9.533072 4.085602 UO2 7 + O 9.533072 6.809337 4.085602 UO2 7 + O 9.533072 9.533072 1.361868 UO2 7 + O 9.533072 9.533072 4.085602 UO2 7 + U 5.447470 5.447470 5.447470 UO2 8 + U 5.447470 8.171205 8.171205 UO2 8 + U 8.171205 5.447470 8.171205 UO2 8 + U 8.171205 8.171205 5.447470 UO2 8 + O 6.809337 6.809337 6.809337 UO2 8 + O 6.809337 6.809337 9.533072 UO2 8 + O 6.809337 9.533072 6.809337 UO2 8 + O 9.533072 6.809337 6.809337 UO2 8 + O 6.809337 9.533072 9.533072 UO2 8 + O 9.533072 6.809337 9.533072 UO2 8 + O 9.533072 9.533072 6.809337 UO2 8 + O 9.533072 9.533072 9.533072 UO2 8 + &END COORD + &PRINT + &TOPOLOGY_INFO + XYZ_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-7-2/UO2-switch2binary_restart-3.inp b/tests/Fist/regtest-7-2/UO2-switch2binary_restart-3.inp index 2fe3be990f..5705464d40 100644 --- a/tests/Fist/regtest-7-2/UO2-switch2binary_restart-3.inp +++ b/tests/Fist/regtest-7-2/UO2-switch2binary_restart-3.inp @@ -1,244 +1,247 @@ #CPQA DEPENDS UO2-switch2binary_restart-2.inp &GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL medium PROJECT UO2-switch2binary_restart - FLUSH_SHOULD_FLUSH - PRINT_LEVEL medium - RUN_TYPE md + RUN_TYPE md &END GLOBAL + &EXT_RESTART - BINARY_RESTART_FILE_NAME UO2-switch2binary_restart-1.restart.bin - RESTART_FILE_NAME UO2-switch2binary_restart-1.restart + BINARY_RESTART_FILE_NAME UO2-switch2binary_restart-1.restart.bin + RESTART_FILE_NAME UO2-switch2binary_restart-1.restart &END EXT_RESTART + &MOTION - &MD - ENSEMBLE NVE - STEPS 20 - TIMESTEP [fs] 0.5 - TEMPERATURE [K] 300.0 - &THERMOSTAT - REGION MASSIVE - &NOSE - &END NOSE - &END THERMOSTAT - &END MD - &PRINT - &CELL OFF - &EACH - MD 1 - &END EACH - &END CELL - &RESTART - ADD_LAST NUMERIC - BACKUP_COPIES 1 - SPLIT_RESTART_FILE - &EACH - MD 5 - &END EACH - &END RESTART - &RESTART_HISTORY ON - &EACH - MD 5 - &END EACH - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM U - CHARGE +3.227252 - &END CHARGE - &CHARGE - ATOM O - CHARGE -1.613626 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 566.498 - B [angstrom^-1] 1/0.42056 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - 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2.723735 2.723735 5.447470 UO2 2 - O 1.361868 1.361868 6.809337 UO2 2 - O 1.361868 1.361868 9.533072 UO2 2 - O 1.361868 4.085602 6.809337 UO2 2 - O 4.085602 1.361868 6.809337 UO2 2 - O 1.361868 4.085602 9.533072 UO2 2 - O 4.085602 1.361868 9.533072 UO2 2 - O 4.085602 4.085602 6.809337 UO2 2 - O 4.085602 4.085602 9.533072 UO2 2 - U 0.000000 5.447470 0.000000 UO2 3 - U 0.000000 8.171205 2.723735 UO2 3 - U 2.723735 5.447470 2.723735 UO2 3 - U 2.723735 8.171205 0.000000 UO2 3 - O 1.361868 6.809337 1.361868 UO2 3 - O 1.361868 6.809337 4.085602 UO2 3 - O 1.361868 9.533072 1.361868 UO2 3 - O 4.085602 6.809337 1.361868 UO2 3 - O 1.361868 9.533072 4.085602 UO2 3 - O 4.085602 6.809337 4.085602 UO2 3 - O 4.085602 9.533072 1.361868 UO2 3 - O 4.085602 9.533072 4.085602 UO2 3 - U 0.000000 5.447470 5.447470 UO2 4 - U 0.000000 8.171205 8.171205 UO2 4 - U 2.723735 5.447470 8.171205 UO2 4 - U 2.723735 8.171205 5.447470 UO2 4 - O 1.361868 6.809337 6.809337 UO2 4 - O 1.361868 6.809337 9.533072 UO2 4 - O 1.361868 9.533072 6.809337 UO2 4 - O 4.085602 6.809337 6.809337 UO2 4 - O 1.361868 9.533072 9.533072 UO2 4 - O 4.085602 6.809337 9.533072 UO2 4 - O 4.085602 9.533072 6.809337 UO2 4 - O 4.085602 9.533072 9.533072 UO2 4 - U 5.447470 0.000000 0.000000 UO2 5 - U 5.447470 2.723735 2.723735 UO2 5 - U 8.171205 0.000000 2.723735 UO2 5 - U 8.171205 2.723735 0.000000 UO2 5 - O 6.809337 1.361868 1.361868 UO2 5 - O 6.809337 1.361868 4.085602 UO2 5 - O 6.809337 4.085602 1.361868 UO2 5 - O 9.533072 1.361868 1.361868 UO2 5 - O 6.809337 4.085602 4.085602 UO2 5 - O 9.533072 1.361868 4.085602 UO2 5 - O 9.533072 4.085602 1.361868 UO2 5 - O 9.533072 4.085602 4.085602 UO2 5 - U 5.447470 0.000000 5.447470 UO2 6 - U 5.447470 2.723735 8.171205 UO2 6 - U 8.171205 0.000000 8.171205 UO2 6 - U 8.171205 2.723735 5.447470 UO2 6 - O 6.809337 1.361868 6.809337 UO2 6 - O 6.809337 1.361868 9.533072 UO2 6 - O 6.809337 4.085602 6.809337 UO2 6 - O 9.533072 1.361868 6.809337 UO2 6 - O 6.809337 4.085602 9.533072 UO2 6 - O 9.533072 1.361868 9.533072 UO2 6 - O 9.533072 4.085602 6.809337 UO2 6 - O 9.533072 4.085602 9.533072 UO2 6 - U 5.447470 5.447470 0.000000 UO2 7 - U 5.447470 8.171205 2.723735 UO2 7 - U 8.171205 5.447470 2.723735 UO2 7 - U 8.171205 8.171205 0.000000 UO2 7 - O 6.809337 6.809337 1.361868 UO2 7 - O 6.809337 6.809337 4.085602 UO2 7 - O 6.809337 9.533072 1.361868 UO2 7 - O 9.533072 6.809337 1.361868 UO2 7 - O 6.809337 9.533072 4.085602 UO2 7 - O 9.533072 6.809337 4.085602 UO2 7 - O 9.533072 9.533072 1.361868 UO2 7 - O 9.533072 9.533072 4.085602 UO2 7 - U 5.447470 5.447470 5.447470 UO2 8 - U 5.447470 8.171205 8.171205 UO2 8 - U 8.171205 5.447470 8.171205 UO2 8 - U 8.171205 8.171205 5.447470 UO2 8 - O 6.809337 6.809337 6.809337 UO2 8 - O 6.809337 6.809337 9.533072 UO2 8 - O 6.809337 9.533072 6.809337 UO2 8 - O 9.533072 6.809337 6.809337 UO2 8 - O 6.809337 9.533072 9.533072 UO2 8 - O 9.533072 6.809337 9.533072 UO2 8 - O 9.533072 9.533072 6.809337 UO2 8 - O 9.533072 9.533072 9.533072 UO2 8 - &END COORD + &MD + ENSEMBLE NVE + STEPS 20 + TEMPERATURE [K] 300.0 + TIMESTEP [fs] 0.5 + &THERMOSTAT + REGION MASSIVE + &NOSE + &END NOSE + &END THERMOSTAT + &END MD &PRINT - &TOPOLOGY_INFO - XYZ_INFO - &END + &CELL OFF + &EACH + MD 1 + &END EACH + &END CELL + &RESTART + ADD_LAST NUMERIC + BACKUP_COPIES 1 + SPLIT_RESTART_FILE + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY ON + &EACH + MD 5 + &END EACH + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS +&END MOTION + +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM U + CHARGE +3.227252 + &END CHARGE + &CHARGE + ATOM O + CHARGE -1.613626 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 11272.6 + ATOMS O O + B [angstrom^-1] 1/0.1363 + C [eV*angstrom^6] 134.0 + R1 [angstrom] 1.2 + R2 [angstrom] 2.1 + R3 [angstrom] 2.6 + RCUT [angstrom] 5.2 + &END BUCK4RANGES + &WILLIAMS + A [eV] 566.498 + ATOMS O U + B [angstrom^-1] 1/0.42056 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE replicated + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &PRINT + &GRID_INFORMATION OFF + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + MD 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + MD 1 + &END EACH + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + ABC 10.8949 10.8949 10.8949 + &END CELL + &COORD + U 0.000000 0.000000 0.000000 UO2 1 + U 0.000000 2.723735 2.723735 UO2 1 + U 2.723735 0.000000 2.723735 UO2 1 + U 2.723735 2.723735 0.000000 UO2 1 + O 1.361868 1.361868 1.361868 UO2 1 + O 1.361868 1.361868 4.085602 UO2 1 + O 1.361868 4.085602 1.361868 UO2 1 + O 4.085602 1.361868 1.361868 UO2 1 + O 1.361868 4.085602 4.085602 UO2 1 + O 4.085602 1.361868 4.085602 UO2 1 + O 4.085602 4.085602 1.361868 UO2 1 + O 4.085602 4.085602 4.085602 UO2 1 + U 0.000000 0.000000 5.447470 UO2 2 + U 0.000000 2.723735 8.171205 UO2 2 + U 2.723735 0.000000 8.171205 UO2 2 + U 2.723735 2.723735 5.447470 UO2 2 + O 1.361868 1.361868 6.809337 UO2 2 + O 1.361868 1.361868 9.533072 UO2 2 + O 1.361868 4.085602 6.809337 UO2 2 + O 4.085602 1.361868 6.809337 UO2 2 + O 1.361868 4.085602 9.533072 UO2 2 + O 4.085602 1.361868 9.533072 UO2 2 + O 4.085602 4.085602 6.809337 UO2 2 + O 4.085602 4.085602 9.533072 UO2 2 + U 0.000000 5.447470 0.000000 UO2 3 + U 0.000000 8.171205 2.723735 UO2 3 + U 2.723735 5.447470 2.723735 UO2 3 + U 2.723735 8.171205 0.000000 UO2 3 + O 1.361868 6.809337 1.361868 UO2 3 + O 1.361868 6.809337 4.085602 UO2 3 + O 1.361868 9.533072 1.361868 UO2 3 + O 4.085602 6.809337 1.361868 UO2 3 + O 1.361868 9.533072 4.085602 UO2 3 + O 4.085602 6.809337 4.085602 UO2 3 + O 4.085602 9.533072 1.361868 UO2 3 + O 4.085602 9.533072 4.085602 UO2 3 + U 0.000000 5.447470 5.447470 UO2 4 + U 0.000000 8.171205 8.171205 UO2 4 + U 2.723735 5.447470 8.171205 UO2 4 + U 2.723735 8.171205 5.447470 UO2 4 + O 1.361868 6.809337 6.809337 UO2 4 + O 1.361868 6.809337 9.533072 UO2 4 + O 1.361868 9.533072 6.809337 UO2 4 + O 4.085602 6.809337 6.809337 UO2 4 + O 1.361868 9.533072 9.533072 UO2 4 + O 4.085602 6.809337 9.533072 UO2 4 + O 4.085602 9.533072 6.809337 UO2 4 + O 4.085602 9.533072 9.533072 UO2 4 + U 5.447470 0.000000 0.000000 UO2 5 + U 5.447470 2.723735 2.723735 UO2 5 + U 8.171205 0.000000 2.723735 UO2 5 + U 8.171205 2.723735 0.000000 UO2 5 + O 6.809337 1.361868 1.361868 UO2 5 + O 6.809337 1.361868 4.085602 UO2 5 + O 6.809337 4.085602 1.361868 UO2 5 + O 9.533072 1.361868 1.361868 UO2 5 + O 6.809337 4.085602 4.085602 UO2 5 + O 9.533072 1.361868 4.085602 UO2 5 + O 9.533072 4.085602 1.361868 UO2 5 + O 9.533072 4.085602 4.085602 UO2 5 + U 5.447470 0.000000 5.447470 UO2 6 + U 5.447470 2.723735 8.171205 UO2 6 + U 8.171205 0.000000 8.171205 UO2 6 + U 8.171205 2.723735 5.447470 UO2 6 + O 6.809337 1.361868 6.809337 UO2 6 + O 6.809337 1.361868 9.533072 UO2 6 + O 6.809337 4.085602 6.809337 UO2 6 + O 9.533072 1.361868 6.809337 UO2 6 + O 6.809337 4.085602 9.533072 UO2 6 + O 9.533072 1.361868 9.533072 UO2 6 + O 9.533072 4.085602 6.809337 UO2 6 + O 9.533072 4.085602 9.533072 UO2 6 + U 5.447470 5.447470 0.000000 UO2 7 + U 5.447470 8.171205 2.723735 UO2 7 + U 8.171205 5.447470 2.723735 UO2 7 + U 8.171205 8.171205 0.000000 UO2 7 + O 6.809337 6.809337 1.361868 UO2 7 + O 6.809337 6.809337 4.085602 UO2 7 + O 6.809337 9.533072 1.361868 UO2 7 + O 9.533072 6.809337 1.361868 UO2 7 + O 6.809337 9.533072 4.085602 UO2 7 + O 9.533072 6.809337 4.085602 UO2 7 + O 9.533072 9.533072 1.361868 UO2 7 + O 9.533072 9.533072 4.085602 UO2 7 + U 5.447470 5.447470 5.447470 UO2 8 + U 5.447470 8.171205 8.171205 UO2 8 + U 8.171205 5.447470 8.171205 UO2 8 + U 8.171205 8.171205 5.447470 UO2 8 + O 6.809337 6.809337 6.809337 UO2 8 + O 6.809337 6.809337 9.533072 UO2 8 + O 6.809337 9.533072 6.809337 UO2 8 + O 9.533072 6.809337 6.809337 UO2 8 + O 6.809337 9.533072 9.533072 UO2 8 + O 9.533072 6.809337 9.533072 UO2 8 + O 9.533072 9.533072 6.809337 UO2 8 + O 9.533072 9.533072 9.533072 UO2 8 + &END COORD + &PRINT + &TOPOLOGY_INFO + XYZ_INFO + &END TOPOLOGY_INFO + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-8/G87.inp b/tests/Fist/regtest-8/G87.inp index 136279acb4..49790e3af9 100644 --- a/tests/Fist/regtest-8/G87.inp +++ b/tests/Fist/regtest-8/G87.inp @@ -1,19 +1,57 @@ +&GLOBAL + PRINT_LEVEL LOW + PROGRAM CP2K + PROJECT G87 + RUN_TYPE md +&END GLOBAL + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897 1.8897 3.0859 + MOLECULE 2 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVT + STEPS 100 + TEMPERATURE 298 + TIMESTEP 0.5 + &THERMOSTAT + &NOSE + TIMECON 10 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY OFF + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - VDW_SCALE14 1.0 - EI_SCALE14 0.5 - PARM_FILE_NAME ala-wat.gtop + EI_SCALE14 0.5 PARMTYPE G87 - &spline - rcut_nb 7.0 - &end + PARM_FILE_NAME ala-wat.gtop + VDW_SCALE14 1.0 + &SPLINE + RCUT_NB 7.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .4 + EWALD_TYPE spme GMAX 27 O_SPLINE 4 #EWALD_TYPE PME @@ -25,60 +63,24 @@ #&FF_INFO # SPLINE_INFO #&END - &END + &END PRINT &END MM &SUBSYS &CELL ABC 15.0 15.0 15.0 &END CELL - &TOPOLOGY - CONN_FILE ala-wat.gtop - CONNECTIVITY G87 - COORDINATE G96 - COORD_FILE ala-wat.g96 - #PARA_RES F - &END TOPOLOGY &PRINT &TOPOLOGY_INFO #GTOP_INFO #G96_INFO &END TOPOLOGY_INFO - &END + &END PRINT + &TOPOLOGY + CONNECTIVITY G87 + CONN_FILE ala-wat.gtop + COORDINATE G96 + COORD_FILE ala-wat.g96 + #PARA_RES F + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G87 - PRINT_LEVEL LOW - PROGRAM CP2K - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 100 - TIMESTEP 0.5 - TEMPERATURE 298 - &THERMOSTAT - &NOSE - TIMECON 10 - &END NOSE - &END - &END MD - &CONSTRAINT - &G3X3 - DISTANCES 1.8897 1.8897 3.0859 - MOLECULE 2 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &PRINT - &RESTART OFF - &END - &RESTART_HISTORY OFF - &END - &TRAJECTORY OFF - &END - &VELOCITIES OFF - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-8/G87_2.inp b/tests/Fist/regtest-8/G87_2.inp index 98371f1e53..6d561ba21f 100644 --- a/tests/Fist/regtest-8/G87_2.inp +++ b/tests/Fist/regtest-8/G87_2.inp @@ -1,19 +1,57 @@ +&GLOBAL + PRINT_LEVEL LOW + PROGRAM CP2K + PROJECT G87_2 + RUN_TYPE md +&END GLOBAL + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897 1.8897 3.0859 + MOLECULE 2 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVT + STEPS 100 + TEMPERATURE 298 + TIMESTEP 0.5 + &THERMOSTAT + &NOSE + TIMECON 10 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY OFF + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - VDW_SCALE14 1.0 - EI_SCALE14 0.5 - PARM_FILE_NAME ala-wat.gtop + EI_SCALE14 0.5 PARMTYPE G87 - &spline - rcut_nb 7.0 - &end + PARM_FILE_NAME ala-wat.gtop + VDW_SCALE14 1.0 + &SPLINE + RCUT_NB 7.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .4 + EWALD_TYPE spme GMAX 27 O_SPLINE 4 #EWALD_TYPE PME @@ -25,60 +63,24 @@ #&FF_INFO # SPLINE_INFO #&END - &END + &END PRINT &END MM &SUBSYS &CELL ABC 15.0 15.0 15.0 &END CELL - &TOPOLOGY - CONN_FILE ala-wat.gtop - CONNECTIVITY G96 - COORDINATE G96 - COORD_FILE ala-wat.g96 - #PARA_RES F - &END TOPOLOGY &PRINT &TOPOLOGY_INFO #GTOP_INFO #G96_INFO &END TOPOLOGY_INFO - &END + &END PRINT + &TOPOLOGY + CONNECTIVITY G96 + CONN_FILE ala-wat.gtop + COORDINATE G96 + COORD_FILE ala-wat.g96 + #PARA_RES F + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G87_2 - PRINT_LEVEL LOW - PROGRAM CP2K - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 100 - TIMESTEP 0.5 - TEMPERATURE 298 - &THERMOSTAT - &NOSE - TIMECON 10 - &END NOSE - &END - &END MD - &CONSTRAINT - &G3X3 - DISTANCES 1.8897 1.8897 3.0859 - MOLECULE 2 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &PRINT - &RESTART OFF - &END - &RESTART_HISTORY OFF - &END - &TRAJECTORY OFF - &END - &VELOCITIES OFF - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-8/G96.inp b/tests/Fist/regtest-8/G96.inp index fad776f98c..c9f8d8f80a 100644 --- a/tests/Fist/regtest-8/G96.inp +++ b/tests/Fist/regtest-8/G96.inp @@ -1,19 +1,57 @@ +&GLOBAL + PRINT_LEVEL LOW + PROGRAM CP2K + PROJECT G96 + RUN_TYPE md +&END GLOBAL + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897 1.8897 3.0859 + MOLECULE 2 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVT + STEPS 100 + TEMPERATURE 298 + TIMESTEP 0.5 + &THERMOSTAT + &NOSE + TIMECON 10 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY OFF + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - VDW_SCALE14 1.0 - EI_SCALE14 1.0 - PARM_FILE_NAME ala-wat.gtop + EI_SCALE14 1.0 PARMTYPE G96 - &spline - rcut_nb 7.0 - &end + PARM_FILE_NAME ala-wat.gtop + VDW_SCALE14 1.0 + &SPLINE + RCUT_NB 7.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .4 + EWALD_TYPE spme GMAX 27 O_SPLINE 4 #EWALD_TYPE PME @@ -25,60 +63,24 @@ #&FF_INFO # SPLINE_INFO #&END - &END + &END PRINT &END MM &SUBSYS &CELL ABC 15.0 15.0 15.0 &END CELL - &TOPOLOGY - CONN_FILE ala-wat.gtop - CONNECTIVITY G96 - COORDINATE G96 - COORD_FILE ala-wat.g96 - #PARA_RES F - &END TOPOLOGY &PRINT &TOPOLOGY_INFO #GTOP_INFO #G96_INFO &END TOPOLOGY_INFO - &END + &END PRINT + &TOPOLOGY + CONNECTIVITY G96 + CONN_FILE ala-wat.gtop + COORDINATE G96 + COORD_FILE ala-wat.g96 + #PARA_RES F + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G96 - PRINT_LEVEL LOW - PROGRAM CP2K - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 100 - TIMESTEP 0.5 - TEMPERATURE 298 - &THERMOSTAT - &NOSE - TIMECON 10 - &END NOSE - &END - &END MD - &CONSTRAINT - &G3X3 - DISTANCES 1.8897 1.8897 3.0859 - MOLECULE 2 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &PRINT - &RESTART OFF - &END - &RESTART_HISTORY OFF - &END - &TRAJECTORY OFF - &END - &VELOCITIES OFF - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-8/G96_ei_scale.inp b/tests/Fist/regtest-8/G96_ei_scale.inp index e447f7d08f..a37d64df3a 100644 --- a/tests/Fist/regtest-8/G96_ei_scale.inp +++ b/tests/Fist/regtest-8/G96_ei_scale.inp @@ -1,19 +1,57 @@ +&GLOBAL + PRINT_LEVEL LOW + PROGRAM CP2K + PROJECT G96_ei_scale + RUN_TYPE md +&END GLOBAL + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897 1.8897 3.0859 + MOLECULE 2 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVT + STEPS 100 + TEMPERATURE 298 + TIMESTEP 0.5 + &THERMOSTAT + &NOSE + TIMECON 10 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY OFF + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - VDW_SCALE14 1.0 - EI_SCALE14 0.5 - PARM_FILE_NAME ala-wat.gtop + EI_SCALE14 0.5 PARMTYPE G96 - &spline - rcut_nb 7.0 - &end + PARM_FILE_NAME ala-wat.gtop + VDW_SCALE14 1.0 + &SPLINE + RCUT_NB 7.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .4 + EWALD_TYPE spme GMAX 27 O_SPLINE 4 #EWALD_TYPE PME @@ -25,60 +63,24 @@ #&FF_INFO # SPLINE_INFO #&END - &END + &END PRINT &END MM &SUBSYS &CELL ABC 15.0 15.0 15.0 &END CELL - &TOPOLOGY - CONN_FILE ala-wat.gtop - CONNECTIVITY G96 - COORDINATE G96 - COORD_FILE ala-wat.g96 - #PARA_RES F - &END TOPOLOGY &PRINT &TOPOLOGY_INFO #GTOP_INFO #G96_INFO &END TOPOLOGY_INFO - &END + &END PRINT + &TOPOLOGY + CONNECTIVITY G96 + CONN_FILE ala-wat.gtop + COORDINATE G96 + COORD_FILE ala-wat.g96 + #PARA_RES F + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G96_ei_scale - PRINT_LEVEL LOW - PROGRAM CP2K - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 100 - TIMESTEP 0.5 - TEMPERATURE 298 - &THERMOSTAT - &NOSE - TIMECON 10 - &END NOSE - &END - &END MD - &CONSTRAINT - &G3X3 - DISTANCES 1.8897 1.8897 3.0859 - MOLECULE 2 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &PRINT - &RESTART OFF - &END - &RESTART_HISTORY OFF - &END - &TRAJECTORY OFF - &END - &VELOCITIES OFF - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-8/water.inp b/tests/Fist/regtest-8/water.inp index f5cad27340..ce2977a75c 100644 --- a/tests/Fist/regtest-8/water.inp +++ b/tests/Fist/regtest-8/water.inp @@ -1,19 +1,50 @@ +&GLOBAL + PRINT_LEVEL LOW + PROGRAM CP2K + PROJECT water + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVT + STEPS 100 + TEMPERATURE 298 + TIMESTEP 0.5 + &THERMOSTAT + &NOSE + TIMECON 10 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY OFF + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - VDW_SCALE14 1.0 - EI_SCALE14 0.5 - PARM_FILE_NAME water.gtop + EI_SCALE14 0.5 PARMTYPE G96 - &spline - rcut_nb 7.0 - &end + PARM_FILE_NAME water.gtop + VDW_SCALE14 1.0 + &SPLINE + RCUT_NB 7.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .4 + EWALD_TYPE spme GMAX 27 O_SPLINE 4 #EWALD_TYPE PME @@ -25,53 +56,24 @@ #&FF_INFO # SPLINE_INFO #&END - &END + &END PRINT &END MM &SUBSYS &CELL ABC 20.0 20.0 20.0 &END CELL - &TOPOLOGY - CONN_FILE water.gtop - CONNECTIVITY G96 - COORDINATE G96 - COORD_FILE water.g96 - #PARA_RES F - &END TOPOLOGY &PRINT &TOPOLOGY_INFO #GTOP_INFO #G96_INFO &END TOPOLOGY_INFO - &END + &END PRINT + &TOPOLOGY + CONNECTIVITY G96 + CONN_FILE water.gtop + COORDINATE G96 + COORD_FILE water.g96 + #PARA_RES F + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water - PRINT_LEVEL LOW - PROGRAM CP2K - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 100 - TIMESTEP 0.5 - TEMPERATURE 298 - &THERMOSTAT - &NOSE - TIMECON 10 - &END NOSE - &END - &END MD - &PRINT - &RESTART OFF - &END - &RESTART_HISTORY OFF - &END - &TRAJECTORY OFF - &END - &VELOCITIES OFF - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-8/water_2.inp b/tests/Fist/regtest-8/water_2.inp index e880e40730..7ebe01b5b2 100644 --- a/tests/Fist/regtest-8/water_2.inp +++ b/tests/Fist/regtest-8/water_2.inp @@ -1,19 +1,50 @@ +&GLOBAL + PRINT_LEVEL LOW + PROGRAM CP2K + PROJECT water_2 + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVT + STEPS 100 + TEMPERATURE 298 + TIMESTEP 0.5 + &THERMOSTAT + &NOSE + TIMECON 10 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY OFF + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - VDW_SCALE14 1.0 - EI_SCALE14 0.5 - PARM_FILE_NAME water.pot + EI_SCALE14 0.5 PARMTYPE CHM - &spline - rcut_nb 7.0 - &end + PARM_FILE_NAME water.pot + VDW_SCALE14 1.0 + &SPLINE + RCUT_NB 7.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .4 + EWALD_TYPE spme GMAX 27 O_SPLINE 4 #EWALD_TYPE PME @@ -25,53 +56,24 @@ #&FF_INFO # SPLINE_INFO #&END - &END + &END PRINT &END MM &SUBSYS &CELL ABC 20.0 20.0 20.0 &END CELL - &TOPOLOGY - CONN_FILE water.gtop - CONNECTIVITY G96 - COORDINATE G96 - COORD_FILE water.g96 - #PARA_RES F - &END TOPOLOGY &PRINT &TOPOLOGY_INFO #GTOP_INFO #G96_INFO &END TOPOLOGY_INFO - &END + &END PRINT + &TOPOLOGY + CONNECTIVITY G96 + CONN_FILE water.gtop + COORDINATE G96 + COORD_FILE water.g96 + #PARA_RES F + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_2 - PRINT_LEVEL LOW - PROGRAM CP2K - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 100 - TIMESTEP 0.5 - TEMPERATURE 298 - &THERMOSTAT - &NOSE - TIMECON 10 - &END NOSE - &END - &END MD - &PRINT - &RESTART OFF - &END - &RESTART_HISTORY OFF - &END - &TRAJECTORY OFF - &END - &VELOCITIES OFF - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-8/water_vel.inp b/tests/Fist/regtest-8/water_vel.inp index 320fe6cecf..0dc3e07e32 100644 --- a/tests/Fist/regtest-8/water_vel.inp +++ b/tests/Fist/regtest-8/water_vel.inp @@ -1,19 +1,50 @@ +&GLOBAL + PRINT_LEVEL LOW + PROGRAM CP2K + PROJECT water_vel + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVT + STEPS 100 + TEMPERATURE 298 + TIMESTEP 0.5 + &THERMOSTAT + &NOSE + TIMECON 10 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY OFF + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - VDW_SCALE14 1.0 - EI_SCALE14 0.5 - PARM_FILE_NAME water.gtop + EI_SCALE14 0.5 PARMTYPE G96 - &spline - rcut_nb 7.0 - &end + PARM_FILE_NAME water.gtop + VDW_SCALE14 1.0 + &SPLINE + RCUT_NB 7.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .4 + EWALD_TYPE spme GMAX 27 O_SPLINE 4 #EWALD_TYPE PME @@ -25,54 +56,25 @@ #&FF_INFO # SPLINE_INFO #&END - &END + &END PRINT &END MM &SUBSYS &CELL ABC 20.0 20.0 20.0 &END CELL - &TOPOLOGY - USE_G96_VELOCITY - CONN_FILE water.gtop - CONNECTIVITY G96 - COORDINATE G96 - COORD_FILE water_vel.g96 - #PARA_RES F - &END TOPOLOGY &PRINT &TOPOLOGY_INFO #GTOP_INFO #G96_INFO &END TOPOLOGY_INFO - &END + &END PRINT + &TOPOLOGY + CONNECTIVITY G96 + CONN_FILE water.gtop + COORDINATE G96 + COORD_FILE water_vel.g96 + USE_G96_VELOCITY + #PARA_RES F + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_vel - PRINT_LEVEL LOW - PROGRAM CP2K - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 100 - TIMESTEP 0.5 - TEMPERATURE 298 - &THERMOSTAT - &NOSE - TIMECON 10 - &END NOSE - &END - &END MD - &PRINT - &RESTART OFF - &END - &RESTART_HISTORY OFF - &END - &TRAJECTORY OFF - &END - &VELOCITIES OFF - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-9/H2O-32_NPT_CVSR.inp b/tests/Fist/regtest-9/H2O-32_NPT_CVSR.inp index 9033531c12..c784500a88 100644 --- a/tests/Fist/regtest-9/H2O-32_NPT_CVSR.inp +++ b/tests/Fist/regtest-9/H2O-32_NPT_CVSR.inp @@ -1,6 +1,45 @@ +&GLOBAL + PROJECT H2O-a + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NPT_I + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &BAROSTAT + PRESSURE 0. + TIMECON 1000 + &END BAROSTAT + &THERMOSTAT + REGION MOLECULE + TYPE CSVR + &CSVR + TIMECON 1000 + &END CSVR + &END THERMOSTAT + &END MD + &PRINT + &RESTART + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION &FORCE_EVAL METHOD Fist + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD &BEND @@ -23,29 +62,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD @@ -56,141 +95,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - - PROJECT H2O-a - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &MD - ENSEMBLE NPT_I - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &BAROSTAT - PRESSURE 0. - TIMECON 1000 - &END BAROSTAT - &THERMOSTAT - REGION MOLECULE - TYPE CSVR - &CSVR - TIMECON 1000 - &END - &END - &END MD - &PRINT - &RESTART - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-9/H2O-32_NPT_CVSR_NOSE.inp b/tests/Fist/regtest-9/H2O-32_NPT_CVSR_NOSE.inp index 6d5bd78480..29f0063bb2 100644 --- a/tests/Fist/regtest-9/H2O-32_NPT_CVSR_NOSE.inp +++ b/tests/Fist/regtest-9/H2O-32_NPT_CVSR_NOSE.inp @@ -1,6 +1,50 @@ +&GLOBAL + PROJECT H2O-b + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NPT_I + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &BAROSTAT + PRESSURE 0. + TIMECON 1000 + &THERMOSTAT + TYPE NOSE + &NOSE + &END NOSE + &END THERMOSTAT + &END BAROSTAT + &THERMOSTAT + REGION MOLECULE + TYPE CSVR + &CSVR + TIMECON 1000 + &END CSVR + &END THERMOSTAT + &END MD + &PRINT + &RESTART + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION &FORCE_EVAL METHOD Fist + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD &BEND @@ -23,29 +67,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD @@ -56,146 +100,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - - PROJECT H2O-b - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &MD - ENSEMBLE NPT_I - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &BAROSTAT - PRESSURE 0. - TIMECON 1000 - &THERMOSTAT - TYPE NOSE - &NOSE - &END - &END - &END BAROSTAT - &THERMOSTAT - REGION MOLECULE - TYPE CSVR - &CSVR - TIMECON 1000 - &END - &END - &END MD - &PRINT - &RESTART - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-9/H2O-32_NPT_CVSR_NOSE_R.inp b/tests/Fist/regtest-9/H2O-32_NPT_CVSR_NOSE_R.inp index d1b7be9a72..bf80d46dd9 100644 --- a/tests/Fist/regtest-9/H2O-32_NPT_CVSR_NOSE_R.inp +++ b/tests/Fist/regtest-9/H2O-32_NPT_CVSR_NOSE_R.inp @@ -1,7 +1,48 @@ -#CPQA DEPENDS H2O-32_NPT_CVSR_NOSE.inp +&GLOBAL + PROJECT H2O-b + RUN_TYPE MD +&END GLOBAL +&EXT_RESTART + RESTART_FILE_NAME H2O-b-1.restart +&END EXT_RESTART + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NPT_I + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &BAROSTAT + PRESSURE 0. + TIMECON 1000 + &THERMOSTAT + TYPE NOSE + &NOSE + &END NOSE + &END THERMOSTAT + &END BAROSTAT + &THERMOSTAT + REGION MOLECULE + TYPE CSVR + &CSVR + TIMECON 1000 + &END CSVR + &END THERMOSTAT + &END MD +&END MOTION + +#CPQA DEPENDS H2O-32_NPT_CVSR_NOSE.inp &FORCE_EVAL METHOD Fist + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD &BEND @@ -24,29 +65,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD @@ -57,142 +98,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - - PROJECT H2O-b - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &MD - ENSEMBLE NPT_I - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &BAROSTAT - PRESSURE 0. - TIMECON 1000 - &THERMOSTAT - TYPE NOSE - &NOSE - &END - &END - &END BAROSTAT - &THERMOSTAT - REGION MOLECULE - TYPE CSVR - &CSVR - TIMECON 1000 - &END - &END - &END MD -&END MOTION -&EXT_RESTART - RESTART_FILE_NAME H2O-b-1.restart -&END diff --git a/tests/Fist/regtest-9/H2O-32_NPT_CVSR_R.inp b/tests/Fist/regtest-9/H2O-32_NPT_CVSR_R.inp index e12836666f..136c817576 100644 --- a/tests/Fist/regtest-9/H2O-32_NPT_CVSR_R.inp +++ b/tests/Fist/regtest-9/H2O-32_NPT_CVSR_R.inp @@ -1,7 +1,43 @@ -#CPQA DEPENDS H2O-32_NPT_CVSR.inp +&GLOBAL + PROJECT H2O + RUN_TYPE MD +&END GLOBAL +&EXT_RESTART + RESTART_FILE_NAME H2O-a-1.restart +&END EXT_RESTART + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NPT_I + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &BAROSTAT + PRESSURE 0. + TIMECON 1000 + &END BAROSTAT + &THERMOSTAT + REGION MOLECULE + TYPE CSVR + &CSVR + TIMECON 1000 + &END CSVR + &END THERMOSTAT + &END MD +&END MOTION + +#CPQA DEPENDS H2O-32_NPT_CVSR.inp &FORCE_EVAL METHOD Fist + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD &BEND @@ -24,29 +60,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD @@ -57,137 +93,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - - PROJECT H2O - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &MD - ENSEMBLE NPT_I - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &BAROSTAT - PRESSURE 0. - TIMECON 1000 - &END BAROSTAT - &THERMOSTAT - REGION MOLECULE - TYPE CSVR - &CSVR - TIMECON 1000 - &END - &END - &END MD -&END MOTION -&EXT_RESTART - RESTART_FILE_NAME H2O-a-1.restart -&END diff --git a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_glob.inp b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_glob.inp index 863cc6cb83..1902398515 100644 --- a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_glob.inp +++ b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_glob.inp @@ -1,3 +1,39 @@ +&GLOBAL + PROJECT GLB1 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &THERMOSTAT + REGION GLOBAL + TYPE CSVR + &CSVR + TIMECON 100. + &END CSVR + &END THERMOSTAT + &END MD + &PRINT + &RESTART + COMMON_ITERATION_LEVELS 100 + FILENAME GLOBAL + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION &FORCE_EVAL METHOD Fist @@ -23,29 +59,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD @@ -56,137 +92,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT GLB1 - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &THERMOSTAT - REGION GLOBAL - TYPE CSVR - &CSVR - TIMECON 100. - &END - &END - &END MD - &PRINT - &RESTART - FILENAME GLOBAL - COMMON_ITERATION_LEVELS 100 - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_globF.inp b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_globF.inp index 9c0ae66223..1d1b906d24 100644 --- a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_globF.inp +++ b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_globF.inp @@ -1,3 +1,37 @@ +&GLOBAL + PROJECT H2O-32_NVT_CSVR_globF + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVT + STEPS 20 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &THERMOSTAT + REGION GLOBAL + TYPE CSVR + &CSVR + TIMECON 100. + &END CSVR + &END THERMOSTAT + &END MD + &PRINT + &RESTART + COMMON_ITERATION_LEVELS 100 + FILENAME GLOBAL + &END RESTART + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Fist &MM @@ -22,29 +56,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD @@ -55,134 +89,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-32_NVT_CSVR_globF - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &MD - ENSEMBLE NVT - STEPS 20 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &THERMOSTAT - REGION GLOBAL - TYPE CSVR - &CSVR - TIMECON 100. - &END - &END - &END MD - &PRINT - &RESTART - FILENAME GLOBAL - COMMON_ITERATION_LEVELS 100 - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_globR.inp b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_globR.inp index 26fafee3de..26c9aea4d0 100644 --- a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_globR.inp +++ b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_globR.inp @@ -1,5 +1,42 @@ -#CPQA DEPENDS H2O-32_NVT_CSVR_glob.inp +&GLOBAL + PROJECT GLB2 + RUN_TYPE MD +&END GLOBAL +&EXT_RESTART + RESTART_FILE_NAME GLB1-GLOBAL.restart +&END EXT_RESTART + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &THERMOSTAT + REGION GLOBAL + TYPE CSVR + &CSVR + TIMECON 100. + &END CSVR + &END THERMOSTAT + &END MD + &PRINT + &RESTART + COMMON_ITERATION_LEVELS 100 + FILENAME GLOBAL + &END RESTART + &END PRINT +&END MOTION + +#CPQA DEPENDS H2O-32_NVT_CSVR_glob.inp &FORCE_EVAL METHOD Fist &MM @@ -24,29 +61,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD @@ -57,137 +94,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT GLB2 - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &THERMOSTAT - REGION GLOBAL - TYPE CSVR - &CSVR - TIMECON 100. - &END - &END - &END MD - &PRINT - &RESTART - FILENAME GLOBAL - COMMON_ITERATION_LEVELS 100 - &END - &END -&END MOTION -&EXT_RESTART - RESTART_FILE_NAME GLB1-GLOBAL.restart -&END diff --git a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_mass.inp b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_mass.inp index 1f377ec8d0..fdaa4155e7 100644 --- a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_mass.inp +++ b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_mass.inp @@ -1,3 +1,32 @@ +&GLOBAL + PROJECT MAS1 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &THERMOSTAT + REGION MASSIVE + TYPE CSVR + &CSVR + TIMECON 100. + &END CSVR + &END THERMOSTAT + &END MD + &PRINT + &RESTART + COMMON_ITERATION_LEVELS 100 + FILENAME MASSIVE + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION &FORCE_EVAL METHOD Fist @@ -23,29 +52,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD @@ -56,130 +85,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT MAS1 - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &THERMOSTAT - REGION MASSIVE - TYPE CSVR - &CSVR - TIMECON 100. - &END - &END - &END MD - &PRINT - &RESTART - FILENAME MASSIVE - COMMON_ITERATION_LEVELS 100 - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_massF.inp b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_massF.inp index 6dc4c55e69..8a8de5ff1a 100644 --- a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_massF.inp +++ b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_massF.inp @@ -1,3 +1,30 @@ +&GLOBAL + PROJECT H2O-32_NVT_CSVR_massF + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVT + STEPS 20 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &THERMOSTAT + REGION MASSIVE + TYPE CSVR + &CSVR + TIMECON 100. + &END CSVR + &END THERMOSTAT + &END MD + &PRINT + &RESTART + COMMON_ITERATION_LEVELS 100 + FILENAME MASSIVE + &END RESTART + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Fist &MM @@ -22,29 +49,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD @@ -55,127 +82,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-32_NVT_CSVR_massF - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 20 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &THERMOSTAT - REGION MASSIVE - TYPE CSVR - &CSVR - TIMECON 100. - &END - &END - &END MD - &PRINT - &RESTART - FILENAME MASSIVE - COMMON_ITERATION_LEVELS 100 - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_massR.inp b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_massR.inp index 5323bc08db..01c0f35e06 100644 --- a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_massR.inp +++ b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_massR.inp @@ -1,5 +1,35 @@ -#CPQA DEPENDS H2O-32_NVT_CSVR_mass.inp +&GLOBAL + PROJECT MAS2 + RUN_TYPE MD +&END GLOBAL +&EXT_RESTART + RESTART_FILE_NAME MAS1-MASSIVE.restart +&END EXT_RESTART + +&MOTION + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &THERMOSTAT + REGION MASSIVE + TYPE CSVR + &CSVR + TIMECON 100. + &END CSVR + &END THERMOSTAT + &END MD + &PRINT + &RESTART + COMMON_ITERATION_LEVELS 100 + FILENAME MASSIVE + &END RESTART + &END PRINT +&END MOTION + +#CPQA DEPENDS H2O-32_NVT_CSVR_mass.inp &FORCE_EVAL METHOD Fist &MM @@ -24,29 +54,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD @@ -57,130 +87,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT MAS2 - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &THERMOSTAT - REGION MASSIVE - TYPE CSVR - &CSVR - TIMECON 100. - &END - &END - &END MD - &PRINT - &RESTART - FILENAME MASSIVE - COMMON_ITERATION_LEVELS 100 - &END - &END -&END MOTION -&EXT_RESTART - RESTART_FILE_NAME MAS1-MASSIVE.restart -&END diff --git a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_mol.inp b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_mol.inp index 0095c58c0e..c79175c117 100644 --- a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_mol.inp +++ b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_mol.inp @@ -1,3 +1,39 @@ +&GLOBAL + PROJECT MOL1 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &THERMOSTAT + REGION MOLECULE + TYPE CSVR + &CSVR + TIMECON 100. + &END CSVR + &END THERMOSTAT + &END MD + &PRINT + &RESTART + COMMON_ITERATION_LEVELS 100 + FILENAME MOLECULE + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION &FORCE_EVAL METHOD Fist @@ -23,29 +59,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD @@ -56,137 +92,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT MOL1 - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &THERMOSTAT - REGION MOLECULE - TYPE CSVR - &CSVR - TIMECON 100. - &END - &END - &END MD - &PRINT - &RESTART - FILENAME MOLECULE - COMMON_ITERATION_LEVELS 100 - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_molF.inp b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_molF.inp index 16045a3572..4359dc89db 100644 --- a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_molF.inp +++ b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_molF.inp @@ -1,3 +1,37 @@ +&GLOBAL + PROJECT H2O-32_NVT_CSVR_molF + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVT + STEPS 20 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &THERMOSTAT + REGION MOLECULE + TYPE CSVR + &CSVR + TIMECON 100. + &END CSVR + &END THERMOSTAT + &END MD + &PRINT + &RESTART + COMMON_ITERATION_LEVELS 100 + FILENAME MOLECULE + &END RESTART + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Fist &MM @@ -22,29 +56,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD @@ -55,134 +89,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-32_NVT_CSVR_molF - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &MD - ENSEMBLE NVT - STEPS 20 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &THERMOSTAT - REGION MOLECULE - TYPE CSVR - &CSVR - TIMECON 100. - &END - &END - &END MD - &PRINT - &RESTART - FILENAME MOLECULE - COMMON_ITERATION_LEVELS 100 - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_molR.inp b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_molR.inp index e70cec716a..adb74bd2de 100644 --- a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_molR.inp +++ b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_molR.inp @@ -1,5 +1,42 @@ -#CPQA DEPENDS H2O-32_NVT_CSVR_mol.inp +&GLOBAL + PROJECT MOL2 + RUN_TYPE MD +&END GLOBAL +&EXT_RESTART + RESTART_FILE_NAME MOL1-MOLECULE.restart +&END EXT_RESTART + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 2.5 + &THERMOSTAT + REGION MOLECULE + TYPE CSVR + &CSVR + TIMECON 100. + &END CSVR + &END THERMOSTAT + &END MD + &PRINT + &RESTART + COMMON_ITERATION_LEVELS 100 + FILENAME MOLECULE + &END RESTART + &END PRINT +&END MOTION + +#CPQA DEPENDS H2O-32_NVT_CSVR_mol.inp &FORCE_EVAL METHOD Fist &MM @@ -24,29 +61,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .5 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD @@ -57,137 +94,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT MOL2 - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 300.0 - &THERMOSTAT - REGION MOLECULE - TYPE CSVR - &CSVR - TIMECON 100. - &END - &END - &END MD - &PRINT - &RESTART - FILENAME MOLECULE - COMMON_ITERATION_LEVELS 100 - &END - &END -&END MOTION -&EXT_RESTART - RESTART_FILE_NAME MOL1-MOLECULE.restart -&END diff --git a/tests/Fist/regtest-allegro/Allegro_si_MD.inp b/tests/Fist/regtest-allegro/Allegro_si_MD.inp index e2bbc27759..fa56bc6c60 100644 --- a/tests/Fist/regtest-allegro/Allegro_si_MD.inp +++ b/tests/Fist/regtest-allegro/Allegro_si_MD.inp @@ -2,22 +2,43 @@ PROJECT Si RUN_TYPE MD &END GLOBAL -&FORCE_EVAL + +&MOTION + &MD + ENSEMBLE NVT + STEPS 0 + TEMPERATURE 300.0 + TIMESTEP 1 + &THERMOSTAT + REGION GLOBAL + TYPE CSVR + &CSVR + TIMECON 100. + &END CSVR + &END THERMOSTAT + &END MD &PRINT - &FORCES - &END - &END + &FORCES + UNIT eV*angstrom^-1 + &EACH + MD 1 + &END EACH + &END FORCES + &END PRINT +&END MOTION + +&FORCE_EVAL METHOD FIST &MM &FORCEFIELD &NONBONDED - &ALLEGRO - ATOMS Si - PARM_FILE_NAME Allegro/si-deployed.pth - UNIT_COORDS angstrom - UNIT_ENERGY eV - UNIT_FORCES eV*angstrom^-1 - &END ALLEGRO + &ALLEGRO + ATOMS Si + PARM_FILE_NAME Allegro/si-deployed.pth + UNIT_COORDS angstrom + UNIT_ENERGY eV + UNIT_FORCES eV*angstrom^-1 + &END ALLEGRO &END NONBONDED &END FORCEFIELD &POISSON @@ -26,40 +47,20 @@ &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 10.861999859992501 10.861999859992501 10.861999859992501 -# MULTIPLE_UNIT_CELL 4 4 4 + # MULTIPLE_UNIT_CELL 4 4 4 &END CELL - &TOPOLOGY - COORD_FILE_FORMAT XYZ -# coordinates must be ordered by atomic number - COORD_FILE_NAME si_input.xyz -# MULTIPLE_UNIT_CELL 4 4 4 - &END + &TOPOLOGY + COORD_FILE_FORMAT XYZ + # coordinates must be ordered by atomic number + COORD_FILE_NAME si_input.xyz + # MULTIPLE_UNIT_CELL 4 4 4 + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - -&MOTION - &MD - ENSEMBLE NVT - STEPS 0 - TIMESTEP 1 - TEMPERATURE 300.0 - &THERMOSTAT - REGION GLOBAL - TYPE CSVR - &CSVR - TIMECON 100. - &END - &END - &END MD - &PRINT - &FORCES - &EACH - MD 1 - &END - UNIT eV*angstrom^-1 - &END - &END -&END MOTION diff --git a/tests/Fist/regtest-allegro/Allegro_wat_gra_film_double.inp b/tests/Fist/regtest-allegro/Allegro_wat_gra_film_double.inp index e8e220d6d0..5528bf0e2f 100644 --- a/tests/Fist/regtest-allegro/Allegro_wat_gra_film_double.inp +++ b/tests/Fist/regtest-allegro/Allegro_wat_gra_film_double.inp @@ -1,21 +1,36 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT water_gra RUN_TYPE MD - PRINT_LEVEL LOW &END GLOBAL + +&MOTION + &MD + ENSEMBLE NVT + STEPS 0 + TEMPERATURE 300 + TIMESTEP 0.5 + &THERMOSTAT + &CSVR + TIMECON 10 + &END CSVR + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &NONBONDED - &ALLEGRO - ATOMS H C O - PARM_FILE_NAME Allegro/water-gra-film-double.pth - UNIT_COORDS angstrom - UNIT_ENERGY Hartree - UNIT_FORCES eV*angstrom^-1 - &END ALLEGRO - &END NONBONDED + &NONBONDED + &ALLEGRO + ATOMS H C O + PARM_FILE_NAME Allegro/water-gra-film-double.pth + UNIT_COORDS angstrom + UNIT_ENERGY Hartree + UNIT_FORCES eV*angstrom^-1 + &END ALLEGRO + &END NONBONDED &END FORCEFIELD &POISSON &EWALD @@ -25,27 +40,14 @@ &END MM &SUBSYS &CELL - A 12.8160 0.0 0.0 - B 0.0 12.3322 0.0 - C 0.0 0.0 55.0 + A 12.8160 0.0 0.0 + B 0.0 12.3322 0.0 + C 0.0 0.0 55.0 &END CELL &TOPOLOGY -# coordinates must be ordered by atomic number - COORD_FILE_NAME ./wat_gra_film.xyz COORD_FILE_FORMAT XYZ + # coordinates must be ordered by atomic number + COORD_FILE_NAME ./wat_gra_film.xyz &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 0 - TIMESTEP 0.5 - TEMPERATURE 300 - &THERMOSTAT - &CSVR - TIMECON 10 - &END CSVR - &END - &END MD -&END MOTION diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp index ffcd2e76d7..800078ac03 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.0410889563051. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-1_v1-1_RSG PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-1_v1-1_RSG RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-1 - EXCLUDE_VDW 1-1 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-1 + EXCLUDE_VDW 1-1 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp index d571f8c160..4b8a958d63 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.0474472528863. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-1_v1-1_R_G PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-1_v1-1_R_G RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-1 - EXCLUDE_VDW 1-1 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-1 + EXCLUDE_VDW 1-1 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1__SG.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1__SG.inp index a25911e0a6..7506f51961 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1__SG.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1__SG.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.0575214928911. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-1_v1-1__SG PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-1_v1-1__SG RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-1 - EXCLUDE_VDW 1-1 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-1 + EXCLUDE_VDW 1-1 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1___G.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1___G.inp index 7a59aa1786..826c716a9f 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1___G.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1___G.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.063879789293. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-1_v1-1___G PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-1_v1-1___G RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-1 - EXCLUDE_VDW 1-1 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-1 + EXCLUDE_VDW 1-1 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp index b8f88a2523..5a0dd693bd 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.0257876599402. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-1_v1-2_RSG PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-1_v1-2_RSG RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-1 - EXCLUDE_VDW 1-2 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-1 + EXCLUDE_VDW 1-2 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp index abfbd5d713..f04a123c36 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.0321413410971. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-1_v1-2_R_G PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-1_v1-2_R_G RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-1 - EXCLUDE_VDW 1-2 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-1 + EXCLUDE_VDW 1-2 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2__SG.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2__SG.inp index 481cf3e981..88418f2106 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2__SG.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2__SG.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.0422201965262. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-1_v1-2__SG PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-1_v1-2__SG RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-1 - EXCLUDE_VDW 1-2 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-1 + EXCLUDE_VDW 1-2 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2___G.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2___G.inp index 1c529fc6a9..3744c6941a 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2___G.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2___G.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.0485738775038. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-1_v1-2___G PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-1_v1-2___G RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-1 - EXCLUDE_VDW 1-2 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-1 + EXCLUDE_VDW 1-2 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp index 0cf55a5fc3..653db7ea79 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.0231423411147. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-1_v1-3_RSG PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-1_v1-3_RSG RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-1 - EXCLUDE_VDW 1-3 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-1 + EXCLUDE_VDW 1-3 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp index 26cb18d542..b416b9acc3 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.0294926900086. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-1_v1-3_R_G PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-1_v1-3_R_G RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-1 - EXCLUDE_VDW 1-3 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-1 + EXCLUDE_VDW 1-3 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3__SG.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3__SG.inp index fa450b96ff..9f3d2cd3f0 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3__SG.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3__SG.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.0395748777007. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-1_v1-3__SG PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-1_v1-3__SG RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-1 - EXCLUDE_VDW 1-3 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-1 + EXCLUDE_VDW 1-3 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3___G.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3___G.inp index b08d4da498..dc5f6a8d7b 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3___G.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3___G.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.0459252264152. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-1_v1-3___G PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-1_v1-3___G RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-1 - EXCLUDE_VDW 1-3 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-1 + EXCLUDE_VDW 1-3 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp index 2fa9a6f0d3..d9ffca0771 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.0230563507171. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-1_v1-4_RSG PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-1_v1-4_RSG RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-1 - EXCLUDE_VDW 1-4 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-1 + EXCLUDE_VDW 1-4 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp index c4784edfee..db9c65cfe7 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.0294065540954. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-1_v1-4_R_G PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-1_v1-4_R_G RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-1 - EXCLUDE_VDW 1-4 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-1 + EXCLUDE_VDW 1-4 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4__SG.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4__SG.inp index c4c3a82421..678d5aa32a 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4__SG.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4__SG.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.0394888873032. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-1_v1-4__SG PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-1_v1-4__SG RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-1 - EXCLUDE_VDW 1-4 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-1 + EXCLUDE_VDW 1-4 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4___G.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4___G.inp index 7f423726a4..ed792ca6a8 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4___G.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4___G.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.0458390905021. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-1_v1-4___G PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-1_v1-4___G RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-1 - EXCLUDE_VDW 1-4 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-1 + EXCLUDE_VDW 1-4 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp index eb96d2f618..56fe976c52 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.0273408731036. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-2_v1-1_RSG PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-2_v1-1_RSG RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-2 - EXCLUDE_VDW 1-1 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-2 + EXCLUDE_VDW 1-1 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp index 22d697eaf3..f0e0017e04 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.0315824607617. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-2_v1-1_R_G PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-2_v1-1_R_G RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-2 - EXCLUDE_VDW 1-1 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-2 + EXCLUDE_VDW 1-1 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1__SG.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1__SG.inp index 421a02b51f..4617bbcc65 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1__SG.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1__SG.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.0315803226989. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-2_v1-1__SG PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-2_v1-1__SG RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-2 - EXCLUDE_VDW 1-1 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-2 + EXCLUDE_VDW 1-1 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1___G.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1___G.inp index 197aa7e443..e2f024bd2d 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1___G.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1___G.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.0358219102676. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-2_v1-1___G PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-2_v1-1___G RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-2 - EXCLUDE_VDW 1-1 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-2 + EXCLUDE_VDW 1-1 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp index 780a52a487..08ddf9bfa0 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.0120395767387. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-2_v1-2_RSG PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-2_v1-2_RSG RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-2 - EXCLUDE_VDW 1-2 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-2 + EXCLUDE_VDW 1-2 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp index c37caccde0..88fb819232 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.0162765489725. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-2_v1-2_R_G PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-2_v1-2_R_G RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-2 - EXCLUDE_VDW 1-2 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-2 + EXCLUDE_VDW 1-2 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2__SG.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2__SG.inp index 18cbee42e0..0cd3627bb7 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2__SG.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2__SG.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.016279026334. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-2_v1-2__SG PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-2_v1-2__SG RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-2 - EXCLUDE_VDW 1-2 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-2 + EXCLUDE_VDW 1-2 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2___G.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2___G.inp index a878a2dda4..cee6de83f9 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2___G.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2___G.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.0205159984784. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-2_v1-2___G PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-2_v1-2___G RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-2 - EXCLUDE_VDW 1-2 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-2 + EXCLUDE_VDW 1-2 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp index 978ba43ce2..7b71b89c6c 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.00939425791323. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-2_v1-3_RSG PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-2_v1-3_RSG RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-2 - EXCLUDE_VDW 1-3 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-2 + EXCLUDE_VDW 1-3 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp index 203daf8965..d3cac645f3 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.013627897884. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-2_v1-3_R_G PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-2_v1-3_R_G RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-2 - EXCLUDE_VDW 1-3 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-2 + EXCLUDE_VDW 1-3 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3__SG.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3__SG.inp index 68d67020ac..e08ab72386 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3__SG.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3__SG.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.0136337075086. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-2_v1-3__SG PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-2_v1-3__SG RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-2 - EXCLUDE_VDW 1-3 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-2 + EXCLUDE_VDW 1-3 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3___G.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3___G.inp index 416cb0b56b..4b45efd021 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3___G.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3___G.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.0178673473898. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-2_v1-3___G PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-2_v1-3___G RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-2 - EXCLUDE_VDW 1-3 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-2 + EXCLUDE_VDW 1-3 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp index 6bc6e867ee..f0ecbc8c31 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.00930826751564. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-2_v1-4_RSG PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-2_v1-4_RSG RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-2 - EXCLUDE_VDW 1-4 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-2 + EXCLUDE_VDW 1-4 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp index f33c8a629f..bbea19d49e 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.0135417619708. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-2_v1-4_R_G PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-2_v1-4_R_G RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-2 - EXCLUDE_VDW 1-4 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-2 + EXCLUDE_VDW 1-4 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4__SG.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4__SG.inp index 5c19650e3e..9ec949c0db 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4__SG.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4__SG.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.013547717111. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-2_v1-4__SG PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-2_v1-4__SG RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-2 - EXCLUDE_VDW 1-4 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-2 + EXCLUDE_VDW 1-4 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4___G.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4___G.inp index f1104b1638..b0b433926a 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4___G.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4___G.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.0177812114767. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-2_v1-4___G PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-2_v1-4___G RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-2 - EXCLUDE_VDW 1-4 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-2 + EXCLUDE_VDW 1-4 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp index 35feb8e4bf..fa9e5721e8 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.0187608913411. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-3_v1-1_RSG PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-3_v1-1_RSG RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-3 - EXCLUDE_VDW 1-1 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-3 + EXCLUDE_VDW 1-1 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp index 2b41946cf9..c8e3910244 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.0198274156596. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-3_v1-1_R_G PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-3_v1-1_R_G RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-3 - EXCLUDE_VDW 1-1 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-3 + EXCLUDE_VDW 1-1 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1__SG.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1__SG.inp index 507ea1a1f1..da5c089a19 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1__SG.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1__SG.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.0202264655482. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-3_v1-1__SG PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-3_v1-1__SG RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-3 - EXCLUDE_VDW 1-1 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-3 + EXCLUDE_VDW 1-1 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1___G.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1___G.inp index bc7731c5ad..d33e4b9af7 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1___G.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1___G.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.0212929898671. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-3_v1-1___G PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-3_v1-1___G RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-3 - EXCLUDE_VDW 1-1 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-3 + EXCLUDE_VDW 1-1 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp index ec6977855e..81383b3ef8 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.00345959497621. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-3_v1-2_RSG PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-3_v1-2_RSG RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-3 - EXCLUDE_VDW 1-2 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-3 + EXCLUDE_VDW 1-2 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp index 0442ecc5c6..89120fd42a 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.00452150387044. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-3_v1-2_R_G PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-3_v1-2_R_G RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-3 - EXCLUDE_VDW 1-2 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-3 + EXCLUDE_VDW 1-2 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2__SG.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2__SG.inp index c695935d3b..9988f11f75 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2__SG.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2__SG.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.00492516918334. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-3_v1-2__SG PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-3_v1-2__SG RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-3 - EXCLUDE_VDW 1-2 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-3 + EXCLUDE_VDW 1-2 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2___G.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2___G.inp index 201208a6f5..6d68c566b6 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2___G.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2___G.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.00598707807794. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-3_v1-2___G PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-3_v1-2___G RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-3 - EXCLUDE_VDW 1-2 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-3 + EXCLUDE_VDW 1-2 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp index ccd19ccc14..640b339fa9 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.000814276150765. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-3_v1-3_RSG PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-3_v1-3_RSG RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-3 - EXCLUDE_VDW 1-3 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-3 + EXCLUDE_VDW 1-3 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp index c4f8b7196d..bc4066ac17 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.00187285278188. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-3_v1-3_R_G PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-3_v1-3_R_G RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-3 - EXCLUDE_VDW 1-3 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-3 + EXCLUDE_VDW 1-3 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3__SG.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3__SG.inp index c2619c29b6..3a237f4ee1 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3__SG.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3__SG.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.0022798503579. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-3_v1-3__SG PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-3_v1-3__SG RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-3 - EXCLUDE_VDW 1-3 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-3 + EXCLUDE_VDW 1-3 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3___G.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3___G.inp index 5b7a4a0f36..708d13b10b 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3___G.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3___G.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.00333842698938. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-3_v1-3___G PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-3_v1-3___G RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-3 - EXCLUDE_VDW 1-3 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-3 + EXCLUDE_VDW 1-3 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp index 578f43e92e..032cc3f50e 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.000728285753171. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-3_v1-4_RSG PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-3_v1-4_RSG RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-3 - EXCLUDE_VDW 1-4 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-3 + EXCLUDE_VDW 1-4 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp index 118a7f6cb2..8fea84194a 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.00178671686873. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-3_v1-4_R_G PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-3_v1-4_R_G RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-3 - EXCLUDE_VDW 1-4 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-3 + EXCLUDE_VDW 1-4 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4__SG.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4__SG.inp index efd109f154..6b7c160146 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4__SG.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4__SG.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.00219385996031. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-3_v1-4__SG PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-3_v1-4__SG RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-3 - EXCLUDE_VDW 1-4 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-3 + EXCLUDE_VDW 1-4 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4___G.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4___G.inp index 320db905e2..b5da4ebecf 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4___G.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4___G.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.00325229107623. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-3_v1-4___G PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-3_v1-4___G RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-3 - EXCLUDE_VDW 1-4 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-3 + EXCLUDE_VDW 1-4 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp index cdb4c8e2c8..9988269f78 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.0153653312844. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-4_v1-1_RSG PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-4_v1-1_RSG RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-4 - EXCLUDE_VDW 1-1 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-4 + EXCLUDE_VDW 1-1 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp index 2f74c1a52a..02c3af7033 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.0137859695618. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-4_v1-1_R_G PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-4_v1-1_R_G RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-4 - EXCLUDE_VDW 1-1 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-4 + EXCLUDE_VDW 1-1 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1__SG.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1__SG.inp index 0b61926100..f72258c60c 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1__SG.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1__SG.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.0153653312844. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-4_v1-1__SG PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-4_v1-1__SG RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-4 - EXCLUDE_VDW 1-1 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-4 + EXCLUDE_VDW 1-1 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1___G.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1___G.inp index df5744170a..b3ce753972 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1___G.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1___G.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.0137859695618. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-4_v1-1___G PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-4_v1-1___G RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-4 - EXCLUDE_VDW 1-1 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-4 + EXCLUDE_VDW 1-1 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp index c2aff1d279..9172634aeb 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -6.40349195493e-05. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-4_v1-2_RSG PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-4_v1-2_RSG RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-4 - EXCLUDE_VDW 1-2 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-4 + EXCLUDE_VDW 1-2 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp index 45c7e8d403..274bd32931 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp @@ -1,221 +1,222 @@ # The expected energy for this input is 0.00151994222735. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-4_v1-2_R_G PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-4_v1-2_R_G RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-4 - EXCLUDE_VDW 1-2 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-4 + EXCLUDE_VDW 1-2 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2__SG.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2__SG.inp index 5a8d44ba5c..43e3b938e5 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2__SG.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2__SG.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -6.40349195457e-05. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-4_v1-2__SG PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-4_v1-2__SG RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-4 - EXCLUDE_VDW 1-2 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-4 + EXCLUDE_VDW 1-2 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2___G.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2___G.inp index 28111b1ead..52aa3e3bb9 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2___G.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2___G.inp @@ -1,212 +1,213 @@ # The expected energy for this input is 0.00151994222736. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-4_v1-2___G PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-4_v1-2___G RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-4 - EXCLUDE_VDW 1-2 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-4 + EXCLUDE_VDW 1-2 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp index 007aa6dbb2..e8be6b819e 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp @@ -1,221 +1,222 @@ # The expected energy for this input is 0.00258128390589. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-4_v1-3_RSG PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-4_v1-3_RSG RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-4 - EXCLUDE_VDW 1-3 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-4 + EXCLUDE_VDW 1-3 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp index 22132ef4a6..34759a582b 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp @@ -1,221 +1,222 @@ # The expected energy for this input is 0.00416859331592. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-4_v1-3_R_G PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-4_v1-3_R_G RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-4 - EXCLUDE_VDW 1-3 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-4 + EXCLUDE_VDW 1-3 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3__SG.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3__SG.inp index a4b336e816..28f05b3278 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3__SG.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3__SG.inp @@ -1,212 +1,213 @@ # The expected energy for this input is 0.0025812839059. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-4_v1-3__SG PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-4_v1-3__SG RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-4 - EXCLUDE_VDW 1-3 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-4 + EXCLUDE_VDW 1-3 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3___G.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3___G.inp index 04c4b814fb..f4502e784f 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3___G.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3___G.inp @@ -1,212 +1,213 @@ # The expected energy for this input is 0.00416859331592. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-4_v1-3___G PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-4_v1-3___G RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-4 - EXCLUDE_VDW 1-3 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-4 + EXCLUDE_VDW 1-3 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp index 76705a0ae9..8b58cc930a 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp @@ -1,221 +1,222 @@ # The expected energy for this input is 0.00266727430349. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-4_v1-4_RSG PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-4_v1-4_RSG RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-4 - EXCLUDE_VDW 1-4 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-4 + EXCLUDE_VDW 1-4 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp index c4d8c9da55..cde485d95c 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp @@ -1,221 +1,222 @@ # The expected energy for this input is 0.00425472922907. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-4_v1-4_R_G PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-4_v1-4_R_G RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-4 - EXCLUDE_VDW 1-4 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-4 + EXCLUDE_VDW 1-4 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4__SG.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4__SG.inp index 503f32a5eb..abb5264d28 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4__SG.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4__SG.inp @@ -1,212 +1,213 @@ # The expected energy for this input is 0.00266727430349. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-4_v1-4__SG PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-4_v1-4__SG RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-4 - EXCLUDE_VDW 1-4 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-4 + EXCLUDE_VDW 1-4 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4___G.inp b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4___G.inp index f66b03cc99..7900cf6f5e 100644 --- a/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4___G.inp +++ b/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4___G.inp @@ -1,212 +1,213 @@ # The expected energy for this input is 0.00425472922907. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-4_v1-4___G PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-4_v1-4___G RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-4 - EXCLUDE_VDW 1-4 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-4 + EXCLUDE_VDW 1-4 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp index 1a5ce4ccc8..25a1fda690 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.0417863723095. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-1_v1-1_RSR PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-1_v1-1_RSR RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-1 - EXCLUDE_VDW 1-1 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-1 + EXCLUDE_VDW 1-1 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp index 213a6d0a3a..a7083b0b93 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.051398403907. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-1_v1-1_R_R PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-1_v1-1_R_R RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-1 - EXCLUDE_VDW 1-1 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-1 + EXCLUDE_VDW 1-1 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1__SR.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1__SR.inp index 089d17bed1..82177d8e39 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1__SR.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1__SR.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.0582122512435. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-1_v1-1__SR PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-1_v1-1__SR RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-1 - EXCLUDE_VDW 1-1 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-1 + EXCLUDE_VDW 1-1 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1___R.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1___R.inp index ebbef1f2fb..2d3f4162cc 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1___R.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1___R.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.0678242326043. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-1_v1-1___R PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-1_v1-1___R RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-1 - EXCLUDE_VDW 1-1 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-1 + EXCLUDE_VDW 1-1 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp index b63d987d17..a0ccc91016 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.0264850759446. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-1_v1-2_RSR PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-1_v1-2_RSR RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-1 - EXCLUDE_VDW 1-2 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-1 + EXCLUDE_VDW 1-2 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp index b9dfc1bb2e..2995eafb80 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.0360924921178. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-1_v1-2_R_R PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-1_v1-2_R_R RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-1 - EXCLUDE_VDW 1-2 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-1 + EXCLUDE_VDW 1-2 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2__SR.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2__SR.inp index 54c92d872b..5a3823e7f6 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2__SR.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2__SR.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.0429109548786. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-1_v1-2__SR PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-1_v1-2__SR RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-1 - EXCLUDE_VDW 1-2 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-1 + EXCLUDE_VDW 1-2 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2___R.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2___R.inp index 2532c81fe8..1a5eb15bb5 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2___R.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2___R.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.0525183208151. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-1_v1-2___R PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-1_v1-2___R RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-1 - EXCLUDE_VDW 1-2 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-1 + EXCLUDE_VDW 1-2 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp index 8540d64cec..8656df3ed7 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.0238397571191. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-1_v1-3_RSR PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-1_v1-3_RSR RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-1 - EXCLUDE_VDW 1-3 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-1 + EXCLUDE_VDW 1-3 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp index 105bac46a2..9d41aff602 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.0334438410292. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-1_v1-3_R_R PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-1_v1-3_R_R RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-1 - EXCLUDE_VDW 1-3 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-1 + EXCLUDE_VDW 1-3 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3__SR.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3__SR.inp index a5360c6740..22f0ebb20d 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3__SR.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3__SR.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.0402656360531. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-1_v1-3__SR PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-1_v1-3__SR RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-1 - EXCLUDE_VDW 1-3 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-1 + EXCLUDE_VDW 1-3 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3___R.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3___R.inp index 4253ff7353..85ca98e1be 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3___R.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3___R.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.0498696697266. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-1_v1-3___R PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-1_v1-3___R RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-1 - EXCLUDE_VDW 1-3 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-1 + EXCLUDE_VDW 1-3 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp index e6235ce39b..15393b97ef 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.0237537667215. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-1_v1-4_RSR PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-1_v1-4_RSR RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-1 - EXCLUDE_VDW 1-4 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-1 + EXCLUDE_VDW 1-4 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp index 71d3219391..8ff0cbc10e 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.0333577051161. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-1_v1-4_R_R PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-1_v1-4_R_R RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-1 - EXCLUDE_VDW 1-4 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-1 + EXCLUDE_VDW 1-4 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4__SR.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4__SR.inp index 2fb3157c16..bbd116577b 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4__SR.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4__SR.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.0401796456555. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-1_v1-4__SR PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-1_v1-4__SR RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-1 - EXCLUDE_VDW 1-4 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-1 + EXCLUDE_VDW 1-4 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4___R.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4___R.inp index 98c7d50f6e..35d2385882 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4___R.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4___R.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.0497835338134. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-1_v1-4___R PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-1_v1-4___R RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-1 - EXCLUDE_VDW 1-4 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-1 + EXCLUDE_VDW 1-4 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp index 04c6edc610..a80f808149 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.028038289108. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-2_v1-1_RSR PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-2_v1-1_RSR RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-2 - EXCLUDE_VDW 1-1 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-2 + EXCLUDE_VDW 1-1 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp index 44cc901b52..5572902d43 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.0355336117824. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-2_v1-1_R_R PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-2_v1-1_R_R RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-2 - EXCLUDE_VDW 1-1 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-2 + EXCLUDE_VDW 1-1 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1__SR.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1__SR.inp index 80fd0fe08f..ac349d7192 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1__SR.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1__SR.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.0322710810513. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-2_v1-1__SR PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-2_v1-1__SR RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-2 - EXCLUDE_VDW 1-1 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-2 + EXCLUDE_VDW 1-1 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1___R.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1___R.inp index d25b79fd2b..fb02132099 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1___R.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1___R.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.0397663535789. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-2_v1-1___R PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-2_v1-1___R RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-2 - EXCLUDE_VDW 1-1 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-2 + EXCLUDE_VDW 1-1 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp index 5c54169b43..c4b9fdb791 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.0127369927431. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-2_v1-2_RSR PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-2_v1-2_RSR RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-2 - EXCLUDE_VDW 1-2 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-2 + EXCLUDE_VDW 1-2 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp index 297a76c719..eb2b4c0cd1 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.0202276999932. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-2_v1-2_R_R PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-2_v1-2_R_R RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-2 - EXCLUDE_VDW 1-2 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-2 + EXCLUDE_VDW 1-2 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2__SR.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2__SR.inp index 8197978f64..5c5ef0910f 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2__SR.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2__SR.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.0169697846864. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-2_v1-2__SR PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-2_v1-2__SR RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-2 - EXCLUDE_VDW 1-2 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-2 + EXCLUDE_VDW 1-2 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2___R.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2___R.inp index fd6dace041..e39ffa67d6 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2___R.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2___R.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.0244604417897. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-2_v1-2___R PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-2_v1-2___R RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-2 - EXCLUDE_VDW 1-2 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-2 + EXCLUDE_VDW 1-2 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp index d47ad737c6..5bff98fae5 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.0100916739177. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-2_v1-3_RSR PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-2_v1-3_RSR RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-2 - EXCLUDE_VDW 1-3 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-2 + EXCLUDE_VDW 1-3 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp index 8a7d68df08..2096d7c6dd 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.0175790489046. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-2_v1-3_R_R PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-2_v1-3_R_R RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-2 - EXCLUDE_VDW 1-3 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-2 + EXCLUDE_VDW 1-3 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3__SR.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3__SR.inp index 8d7141799d..bd8aba0af3 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3__SR.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3__SR.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.0143244658609. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-2_v1-3__SR PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-2_v1-3__SR RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-2 - EXCLUDE_VDW 1-3 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-2 + EXCLUDE_VDW 1-3 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3___R.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3___R.inp index 17ce1328c9..964e99964f 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3___R.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3___R.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.0218117907012. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-2_v1-3___R PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-2_v1-3___R RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-2 - EXCLUDE_VDW 1-3 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-2 + EXCLUDE_VDW 1-3 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp index 6ac3617094..47c17aef84 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.0100056835201. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-2_v1-4_RSR PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-2_v1-4_RSR RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-2 - EXCLUDE_VDW 1-4 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-2 + EXCLUDE_VDW 1-4 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp index 9097b7856a..b41fa7aeaf 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.0174929129915. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-2_v1-4_R_R PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-2_v1-4_R_R RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-2 - EXCLUDE_VDW 1-4 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-2 + EXCLUDE_VDW 1-4 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4__SR.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4__SR.inp index 3521013c59..947e43986e 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4__SR.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4__SR.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.0142384754633. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-2_v1-4__SR PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-2_v1-4__SR RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-2 - EXCLUDE_VDW 1-4 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-2 + EXCLUDE_VDW 1-4 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4___R.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4___R.inp index a56bf1ad79..a819e3c472 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4___R.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4___R.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.021725654788. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-2_v1-4___R PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-2_v1-4___R RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-2 - EXCLUDE_VDW 1-4 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-2 + EXCLUDE_VDW 1-4 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp index 6d80fef873..2ff2829c28 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.0194583073455. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-3_v1-1_RSR PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-3_v1-1_RSR RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-3 - EXCLUDE_VDW 1-1 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-3 + EXCLUDE_VDW 1-1 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp index b92d1a52f0..20716648e0 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.0237785666803. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-3_v1-1_R_R PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-3_v1-1_R_R RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-3 - EXCLUDE_VDW 1-1 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-3 + EXCLUDE_VDW 1-1 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1__SR.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1__SR.inp index c1386230f3..8f3f1e0af9 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1__SR.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1__SR.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.0209172239006. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-3_v1-1__SR PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-3_v1-1__SR RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-3 - EXCLUDE_VDW 1-1 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-3 + EXCLUDE_VDW 1-1 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1___R.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1___R.inp index cac7b0fed4..17f88fc449 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1___R.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1___R.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.0252374331785. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-3_v1-1___R PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-3_v1-1___R RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-3 - EXCLUDE_VDW 1-1 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-3 + EXCLUDE_VDW 1-1 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp index dd66004728..cd32703e57 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.00415701098063. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-3_v1-2_RSR PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-3_v1-2_RSR RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-3 - EXCLUDE_VDW 1-2 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-3 + EXCLUDE_VDW 1-2 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp index bf1141b702..e3aa0a91ca 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.0084726548911. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-3_v1-2_R_R PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-3_v1-2_R_R RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-3 - EXCLUDE_VDW 1-2 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-3 + EXCLUDE_VDW 1-2 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2__SR.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2__SR.inp index b15d65060e..4da50ef8b2 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2__SR.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2__SR.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.00561592753573. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-3_v1-2__SR PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-3_v1-2__SR RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-3 - EXCLUDE_VDW 1-2 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-3 + EXCLUDE_VDW 1-2 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2___R.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2___R.inp index 688414d3e1..295bd00475 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2___R.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2___R.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.00993152138928. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-3_v1-2___R PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-3_v1-2___R RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-3 - EXCLUDE_VDW 1-2 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-3 + EXCLUDE_VDW 1-2 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp index 510f4a59fe..9067eb04b5 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.00151169215519. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-3_v1-3_RSR PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-3_v1-3_RSR RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-3 - EXCLUDE_VDW 1-3 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-3 + EXCLUDE_VDW 1-3 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp index a029738893..09a813a1d2 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.00582400380254. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-3_v1-3_R_R PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-3_v1-3_R_R RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-3 - EXCLUDE_VDW 1-3 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-3 + EXCLUDE_VDW 1-3 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3__SR.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3__SR.inp index a279f5561f..d3a3344657 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3__SR.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3__SR.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.00297060871028. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-3_v1-3__SR PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-3_v1-3__SR RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-3 - EXCLUDE_VDW 1-3 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-3 + EXCLUDE_VDW 1-3 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3___R.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3___R.inp index b2f13ef466..dc8fe487d5 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3___R.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3___R.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.00728287030072. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-3_v1-3___R PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-3_v1-3___R RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-3 - EXCLUDE_VDW 1-3 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-3 + EXCLUDE_VDW 1-3 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp index 4eb072479f..9568d66d57 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.00142570175759. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-3_v1-4_RSR PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-3_v1-4_RSR RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-3 - EXCLUDE_VDW 1-4 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-3 + EXCLUDE_VDW 1-4 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp index 7bb125acfe..6716fc5ab6 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.00573786788939. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-3_v1-4_R_R PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-3_v1-4_R_R RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-3 - EXCLUDE_VDW 1-4 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-3 + EXCLUDE_VDW 1-4 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4__SR.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4__SR.inp index 4d403bad86..0212158f7d 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4__SR.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4__SR.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.00288461831269. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-3_v1-4__SR PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-3_v1-4__SR RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-3 - EXCLUDE_VDW 1-4 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-3 + EXCLUDE_VDW 1-4 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4___R.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4___R.inp index 6aa2aa4172..52db255e6e 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4___R.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4___R.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.00719673438756. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-3_v1-4___R PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-3_v1-4___R RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-3 - EXCLUDE_VDW 1-4 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-3 + EXCLUDE_VDW 1-4 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp index df6457c1c0..953c39654a 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.0160627472889. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-4_v1-1_RSR PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-4_v1-1_RSR RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-4 - EXCLUDE_VDW 1-1 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-4 + EXCLUDE_VDW 1-1 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp index cc66d4d49b..7c48e63b10 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.0177371205825. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-4_v1-1_R_R PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-4_v1-1_R_R RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-4 - EXCLUDE_VDW 1-1 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-4 + EXCLUDE_VDW 1-1 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1__SR.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1__SR.inp index eac89a6e52..a3c4659d58 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1__SR.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1__SR.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.0160560896368. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-4_v1-1__SR PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-4_v1-1__SR RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-4 - EXCLUDE_VDW 1-1 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-4 + EXCLUDE_VDW 1-1 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1___R.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1___R.inp index bc1000fc71..6fd179be9e 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1___R.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1___R.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.0177304128732. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-4_v1-1___R PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-4_v1-1___R RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-4 - EXCLUDE_VDW 1-1 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-4 + EXCLUDE_VDW 1-1 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp index d005cc4361..a98c433eb7 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.000761450923972. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-4_v1-2_RSR PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-4_v1-2_RSR RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-4 - EXCLUDE_VDW 1-2 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-4 + EXCLUDE_VDW 1-2 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp index 12aaa5bf51..d46afb6472 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp @@ -1,221 +1,222 @@ # The expected energy for this input is -0.0024312087933. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-4_v1-2_R_R PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-4_v1-2_R_R RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-4 - EXCLUDE_VDW 1-2 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-4 + EXCLUDE_VDW 1-2 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2__SR.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2__SR.inp index 633c526d38..a5203b2bd7 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2__SR.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2__SR.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.000754793271927. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-4_v1-2__SR PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-4_v1-2__SR RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-4 - EXCLUDE_VDW 1-2 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-4 + EXCLUDE_VDW 1-2 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2___R.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2___R.inp index a096e28053..5c5e682a48 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2___R.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2___R.inp @@ -1,212 +1,213 @@ # The expected energy for this input is -0.00242450108398. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-4_v1-2___R PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-4_v1-2___R RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-4 - EXCLUDE_VDW 1-2 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-4 + EXCLUDE_VDW 1-2 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp index 21c95b9b21..fb4b078af2 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp @@ -1,221 +1,222 @@ # The expected energy for this input is 0.00188386790147. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-4_v1-3_RSR PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-4_v1-3_RSR RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-4 - EXCLUDE_VDW 1-3 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-4 + EXCLUDE_VDW 1-3 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp index 93bf54faa6..a24a7ddc20 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp @@ -1,221 +1,222 @@ # The expected energy for this input is 0.000217442295256. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-4_v1-3_R_R PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-4_v1-3_R_R RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-4 - EXCLUDE_VDW 1-3 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-4 + EXCLUDE_VDW 1-3 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3__SR.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3__SR.inp index 36504b6a18..e2f315cc3f 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3__SR.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3__SR.inp @@ -1,212 +1,213 @@ # The expected energy for this input is 0.00189052555352. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-4_v1-3__SR PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-4_v1-3__SR RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-4 - EXCLUDE_VDW 1-3 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-4 + EXCLUDE_VDW 1-3 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3___R.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3___R.inp index d562f59879..9d67a2da78 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3___R.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3___R.inp @@ -1,212 +1,213 @@ # The expected energy for this input is 0.000224150004581. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-4_v1-3___R PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-4_v1-3___R RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-4 - EXCLUDE_VDW 1-3 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-4 + EXCLUDE_VDW 1-3 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp index d8dcfd0f00..c487d5d010 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp @@ -1,221 +1,222 @@ # The expected energy for this input is 0.00196985829907. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-4_v1-4_RSR PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-4_v1-4_RSR RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-4 - EXCLUDE_VDW 1-4 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-4 + EXCLUDE_VDW 1-4 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp index 67b0ce31aa..1b382b41f6 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp @@ -1,221 +1,222 @@ # The expected energy for this input is 0.00030357820841. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-4_v1-4_R_R PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-4_v1-4_R_R RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS -&KIND O - MM_RADIUS 1.484924240491750 -&END KIND -&KIND H - MM_RADIUS 0.353553390593274 -&END KIND -&KIND C - MM_RADIUS 1.060660171779821 -&END KIND - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-4 - EXCLUDE_VDW 1-4 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &KIND O + MM_RADIUS 1.484924240491750 + &END KIND + &KIND H + MM_RADIUS 0.353553390593274 + &END KIND + &KIND C + MM_RADIUS 1.060660171779821 + &END KIND + &TOPOLOGY + EXCLUDE_EI 1-4 + EXCLUDE_VDW 1-4 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4__SR.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4__SR.inp index 15a68fe061..ef737b26ff 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4__SR.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4__SR.inp @@ -1,212 +1,213 @@ # The expected energy for this input is 0.00197651595111. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-4_v1-4__SR PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-4_v1-4__SR RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF T -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF T + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-4 - EXCLUDE_VDW 1-4 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-4 + EXCLUDE_VDW 1-4 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4___R.inp b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4___R.inp index 8429e02a01..fd9ec2fd55 100644 --- a/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4___R.inp +++ b/tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4___R.inp @@ -1,212 +1,213 @@ # The expected energy for this input is 0.000310285917735. &GLOBAL - PROJECT ethanol_both_rcut10.0_e1-4_v1-4___R PRINT_LEVEL MEDIUM + PROJECT ethanol_both_rcut10.0_e1-4_v1-4___R RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 200.0 - EMAX_ACCURACY 100.0 - EPS_SPLINE 1.0E-8 - RCUT_NB 10.0 - R0_NB 0.8 - #UNIQUE_SPLINE T - &END SPLINE - &BOND - ATOMS C H - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C C - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS C O - K 0.0 - R0 1.0 - &END BOND - &BOND - ATOMS O H - K 0.0 - R0 1.0 - &END BOND - &BEND - ATOMS C O H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS O C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C H - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS C C O - K 0.0 - THETA0 1.0 - &END BEND - &BEND - ATOMS H C H - K 0.0 - THETA0 1.0 - &END BEND -&CHARGE -ATOM O -CHARGE -0.4 -&END CHARGE -&CHARGE -ATOM H -CHARGE 0.1 -&END CHARGE -&CHARGE -ATOM C -CHARGE -0.1 -&END CHARGE - EI_SCALE14 1.0 - VDW_SCALE14 1.0 - SHIFT_CUTOFF F -&NONBONDED -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 2.31204899506 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.92956277419 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 3.71200526729 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 2.76596119741 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 3.50470815112 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 3.30898755256 -VARIABLES r -&END GENPOT -&END NONBONDED -&NONBONDED14 -&GENPOT -ATOMS H H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00380879917604 1.61843429654 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.00932961451403 2.05069394193 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS C C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0228527950562 2.59840368711 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O H -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0107729109022 1.93617283818 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O C -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0263881347549 2.45329570578 -VARIABLES r -&END GENPOT -&GENPOT -ATOMS O O -FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) -PARAMETERS epsilon sigma -VALUES 0.0304703934083 2.31629128679 -VARIABLES r -&END GENPOT -&END NONBONDED14 - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &END EWALD + &FORCEFIELD + EI_SCALE14 1.0 + SHIFT_CUTOFF F + VDW_SCALE14 1.0 + &BEND + ATOMS C O H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS O C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C H + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS C C O + K 0.0 + THETA0 1.0 + &END BEND + &BEND + ATOMS H C H + K 0.0 + THETA0 1.0 + &END BEND + &BOND + ATOMS C H + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C C + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS C O + K 0.0 + R0 1.0 + &END BOND + &BOND + ATOMS O H + K 0.0 + R0 1.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.4 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.1 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &NONBONDED + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.92956277419 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 3.71200526729 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 2.76596119741 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 3.50470815112 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 3.30898755256 + VARIABLES r + &END GENPOT + &END NONBONDED + &NONBONDED14 + &GENPOT + ATOMS H H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00380879917604 1.61843429654 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.00932961451403 2.05069394193 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS C C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0228527950562 2.59840368711 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0107729109022 1.93617283818 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O C + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0263881347549 2.45329570578 + VARIABLES r + &END GENPOT + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + VALUES 0.0304703934083 2.31629128679 + VARIABLES r + &END GENPOT + &END NONBONDED14 + &SPLINE + EMAX_ACCURACY 100.0 + EMAX_SPLINE 200.0 + EPS_SPLINE 1.0E-8 + R0_NB 0.8 + RCUT_NB 10.0 + #UNIQUE_SPLINE T + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE NONE + GMAX 25 + O_SPLINE 6 + &END EWALD &END POISSON &PRINT + &EWALD_INFO + &END EWALD_INFO + &FF_INFO + &END FF_INFO &NEIGHBOR_LISTS FILENAME __STD_OUT__ &END NEIGHBOR_LISTS - &FF_INFO - &END FF_INFO - &EWALD_INFO - &END EWALD_INFO &END PRINT &END MM - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC XYZ - &END CELL - &COORD - C -1.601187 1.908357 0.000095 - C -0.071160 1.693609 -0.000569 - O 0.545930 2.985531 0.001638 - H -2.126633 0.949947 0.000481 - H -1.913125 2.468411 0.885351 - H -1.913931 2.468140 -0.885049 - H 0.251446 1.147873 -0.889479 - H 0.251769 1.144685 0.886258 - H 1.501101 2.889364 0.001274 - &END COORD - &TOPOLOGY - &GENERATE - CREATE_MOLECULES T - &END GENERATE - EXCLUDE_EI 1-4 - EXCLUDE_VDW 1-4 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC XYZ + &END CELL + &COORD + C -1.601187 1.908357 0.000095 + C -0.071160 1.693609 -0.000569 + O 0.545930 2.985531 0.001638 + H -2.126633 0.949947 0.000481 + H -1.913125 2.468411 0.885351 + H -1.913931 2.468140 -0.885049 + H 0.251446 1.147873 -0.889479 + H 0.251769 1.144685 0.886258 + H 1.501101 2.889364 0.001274 + &END COORD + &TOPOLOGY + EXCLUDE_EI 1-4 + EXCLUDE_VDW 1-4 + &GENERATE + CREATE_MOLECULES T + &END GENERATE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-field/dfield.inp b/tests/Fist/regtest-field/dfield.inp index cbd1f4df3f..8f3622a644 100644 --- a/tests/Fist/regtest-field/dfield.inp +++ b/tests/Fist/regtest-field/dfield.inp @@ -1,9 +1,18 @@ +&GLOBAL + PROJECT water512 + RUN_TYPE debug +&END GLOBAL + +&DEBUG + DEBUG_STRESS_TENSOR F +&END DEBUG + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -14,15 +23,15 @@ &END CHARGE &END FORCEFIELD &PERIODIC_EFIELD - DISPLACEMENT_FIELD T - D_FILTER 1. 1. 1. - INTENSITY 1.0 - POLARISATION 1. 1. 1. + DISPLACEMENT_FIELD T + D_FILTER 1. 1. 1. + INTENSITY 1.0 + POLARISATION 1. 1. 1. &END PERIODIC_EFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -33,17 +42,8 @@ ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_1.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - -&GLOBAL - PROJECT water512 - RUN_TYPE debug -&END GLOBAL - -&DEBUG - DEBUG_STRESS_TENSOR F -&END diff --git a/tests/Fist/regtest-field/efield.inp b/tests/Fist/regtest-field/efield.inp index 77199d9dbf..81564615b9 100644 --- a/tests/Fist/regtest-field/efield.inp +++ b/tests/Fist/regtest-field/efield.inp @@ -1,10 +1,18 @@ +&GLOBAL + PROJECT water512 + RUN_TYPE debug +&END GLOBAL + +&DEBUG +&END DEBUG + &FORCE_EVAL METHOD FIST STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -15,14 +23,14 @@ &END CHARGE &END FORCEFIELD &PERIODIC_EFIELD - DISPLACEMENT_FIELD F - INTENSITY 1.0 - POLARISATION 1. 1. 1. + DISPLACEMENT_FIELD F + INTENSITY 1.0 + POLARISATION 1. 1. 1. &END PERIODIC_EFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -33,16 +41,8 @@ ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_1.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - -&GLOBAL - PROJECT water512 - RUN_TYPE debug -&END GLOBAL - -&DEBUG -&END diff --git a/tests/Fist/regtest-field/efield_md.inp b/tests/Fist/regtest-field/efield_md.inp index 3f46139fde..1fe319b756 100644 --- a/tests/Fist/regtest-field/efield_md.inp +++ b/tests/Fist/regtest-field/efield_md.inp @@ -1,9 +1,23 @@ +&GLOBAL + PROJECT water512 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -15,8 +29,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -27,21 +41,8 @@ ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_1.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT water512 - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 100 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/regtest-gauss/g_d.g_d.inp b/tests/Fist/regtest-gauss/g_d.g_d.inp index d989a88a19..26bf3389f1 100644 --- a/tests/Fist/regtest-gauss/g_d.g_d.inp +++ b/tests/Fist/regtest-gauss/g_d.g_d.inp @@ -1,83 +1,84 @@ # The real-space part of the electrostatic energy should be about 0.00229082751235 Hartree. &GLOBAL - PROJECT g_d.g_d PRINT_LEVEL MEDIUM + PROJECT g_d.g_d RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 1.0 - RCUT_NB 12.0 - EMAX_ACCURACY 1.0 - EPS_SPLINE 1.0E-7 - &END SPLINE - &NONBONDED - &LENNARD-JONES - ATOMS Na Na - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Na Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Cl Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &END NONBONDED - &CHARGE - ATOM Na - CHARGE 0.0 - &END CHARGE - &CHARGE - ATOM Cl - CHARGE 0.0 - &END CHARGE - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE EWALD - ALPHA 0.3 - GMAX 15 - O_SPLINE 6 - &MULTIPOLES - MAX_MULTIPOLE_EXPANSION DIPOLE - &END MULTIPOLES - &END EWALD + &FORCEFIELD + &CHARGE + ATOM Na + CHARGE 0.0 + &END CHARGE + &CHARGE + ATOM Cl + CHARGE 0.0 + &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS Na Na + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Na Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Cl Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &END NONBONDED + &SPLINE + EMAX_ACCURACY 1.0 + EMAX_SPLINE 1.0 + EPS_SPLINE 1.0E-7 + RCUT_NB 12.0 + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE EWALD + GMAX 15 + O_SPLINE 6 + &MULTIPOLES + MAX_MULTIPOLE_EXPANSION DIPOLE + &END MULTIPOLES + &END EWALD &END POISSON &PRINT &EWALD_INFO ON &END EWALD_INFO &END PRINT - &END MM - &SUBSYS - &CELL - ABC 14.0 14.0 14.0 - PERIODIC XYZ - &END CELL - &KIND Na - MM_RADIUS 0.748369584876592 - &END KIND - &KIND Cl - MM_RADIUS 0.748369584876592 - &END KIND - &COORD - Na 0.0 0.0 0.0 - Cl 0.0 0.0 2.1167088332 - &END COORD - &MULTIPOLES - &DIPOLES - -0.5 0.0 0.0 - -0.5 0.0 0.0 - &END DIPOLES - &END MULTIPOLES - &END SUBSYS - &END FORCE_EVAL + &END MM + &SUBSYS + &CELL + ABC 14.0 14.0 14.0 + PERIODIC XYZ + &END CELL + &COORD + Na 0.0 0.0 0.0 + Cl 0.0 0.0 2.1167088332 + &END COORD + &KIND Na + MM_RADIUS 0.748369584876592 + &END KIND + &KIND Cl + MM_RADIUS 0.748369584876592 + &END KIND + &MULTIPOLES + &DIPOLES + -0.5 0.0 0.0 + -0.5 0.0 0.0 + &END DIPOLES + &END MULTIPOLES + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-gauss/g_d.p_d.inp b/tests/Fist/regtest-gauss/g_d.p_d.inp index fbbb6274da..53a3820040 100644 --- a/tests/Fist/regtest-gauss/g_d.p_d.inp +++ b/tests/Fist/regtest-gauss/g_d.p_d.inp @@ -1,83 +1,84 @@ # The real-space part of the electrostatic energy should be about 0.00107610674077 Hartree. &GLOBAL - PROJECT g_d.p_d PRINT_LEVEL MEDIUM + PROJECT g_d.p_d RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 1.0 - RCUT_NB 12.0 - EMAX_ACCURACY 1.0 - EPS_SPLINE 1.0E-7 - &END SPLINE - &NONBONDED - &LENNARD-JONES - ATOMS Na Na - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Na Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Cl Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &END NONBONDED - &CHARGE - ATOM Na - CHARGE 0.0 - &END CHARGE - &CHARGE - ATOM Cl - CHARGE 0.0 - &END CHARGE - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE EWALD - ALPHA 0.3 - GMAX 15 - O_SPLINE 6 - &MULTIPOLES - MAX_MULTIPOLE_EXPANSION DIPOLE - &END MULTIPOLES - &END EWALD + &FORCEFIELD + &CHARGE + ATOM Na + CHARGE 0.0 + &END CHARGE + &CHARGE + ATOM Cl + CHARGE 0.0 + &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS Na Na + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Na Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Cl Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &END NONBONDED + &SPLINE + EMAX_ACCURACY 1.0 + EMAX_SPLINE 1.0 + EPS_SPLINE 1.0E-7 + RCUT_NB 12.0 + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE EWALD + GMAX 15 + O_SPLINE 6 + &MULTIPOLES + MAX_MULTIPOLE_EXPANSION DIPOLE + &END MULTIPOLES + &END EWALD &END POISSON &PRINT &EWALD_INFO ON &END EWALD_INFO &END PRINT - &END MM - &SUBSYS - &CELL - ABC 14.0 14.0 14.0 - PERIODIC XYZ - &END CELL - &KIND Na - MM_RADIUS 1.496739169753185 - &END KIND - &KIND Cl - MM_RADIUS 0.000000000000000 - &END KIND - &COORD - Na 0.0 0.0 0.0 - Cl 0.0 0.0 2.1167088332 - &END COORD - &MULTIPOLES - &DIPOLES - -0.5 0.0 0.0 - -0.5 0.0 0.0 - &END DIPOLES - &END MULTIPOLES - &END SUBSYS - &END FORCE_EVAL + &END MM + &SUBSYS + &CELL + ABC 14.0 14.0 14.0 + PERIODIC XYZ + &END CELL + &COORD + Na 0.0 0.0 0.0 + Cl 0.0 0.0 2.1167088332 + &END COORD + &KIND Na + MM_RADIUS 1.496739169753185 + &END KIND + &KIND Cl + MM_RADIUS 0.000000000000000 + &END KIND + &MULTIPOLES + &DIPOLES + -0.5 0.0 0.0 + -0.5 0.0 0.0 + &END DIPOLES + &END MULTIPOLES + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-gauss/gc_.gcd.inp b/tests/Fist/regtest-gauss/gc_.gcd.inp index 95793cd9da..25f6709f5e 100644 --- a/tests/Fist/regtest-gauss/gc_.gcd.inp +++ b/tests/Fist/regtest-gauss/gc_.gcd.inp @@ -1,83 +1,84 @@ # The real-space part of the electrostatic energy should be about -0.0442622832917 Hartree. &GLOBAL - PROJECT gc_.gcd PRINT_LEVEL MEDIUM + PROJECT gc_.gcd RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 1.0 - RCUT_NB 12.0 - EMAX_ACCURACY 1.0 - EPS_SPLINE 1.0E-7 - &END SPLINE - &NONBONDED - &LENNARD-JONES - ATOMS Na Na - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Na Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Cl Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &END NONBONDED - &CHARGE - ATOM Na - CHARGE 1.0 - &END CHARGE - &CHARGE - ATOM Cl - CHARGE -1.0 - &END CHARGE - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE EWALD - ALPHA 0.3 - GMAX 15 - O_SPLINE 6 - &MULTIPOLES - MAX_MULTIPOLE_EXPANSION DIPOLE - &END MULTIPOLES - &END EWALD + &FORCEFIELD + &CHARGE + ATOM Na + CHARGE 1.0 + &END CHARGE + &CHARGE + ATOM Cl + CHARGE -1.0 + &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS Na Na + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Na Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Cl Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &END NONBONDED + &SPLINE + EMAX_ACCURACY 1.0 + EMAX_SPLINE 1.0 + EPS_SPLINE 1.0E-7 + RCUT_NB 12.0 + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE EWALD + GMAX 15 + O_SPLINE 6 + &MULTIPOLES + MAX_MULTIPOLE_EXPANSION DIPOLE + &END MULTIPOLES + &END EWALD &END POISSON &PRINT &EWALD_INFO ON &END EWALD_INFO &END PRINT - &END MM - &SUBSYS - &CELL - ABC 14.0 14.0 14.0 - PERIODIC XYZ - &END CELL - &KIND Na - MM_RADIUS 0.748369584876592 - &END KIND - &KIND Cl - MM_RADIUS 0.748369584876592 - &END KIND - &COORD - Na 0.0 0.0 0.0 - Cl 0.0 0.0 2.1167088332 - &END COORD - &MULTIPOLES - &DIPOLES - 0.0 0.0 0.0 - 0.0 0.0 -1.0 - &END DIPOLES - &END MULTIPOLES - &END SUBSYS - &END FORCE_EVAL + &END MM + &SUBSYS + &CELL + ABC 14.0 14.0 14.0 + PERIODIC XYZ + &END CELL + &COORD + Na 0.0 0.0 0.0 + Cl 0.0 0.0 2.1167088332 + &END COORD + &KIND Na + MM_RADIUS 0.748369584876592 + &END KIND + &KIND Cl + MM_RADIUS 0.748369584876592 + &END KIND + &MULTIPOLES + &DIPOLES + 0.0 0.0 0.0 + 0.0 0.0 -1.0 + &END DIPOLES + &END MULTIPOLES + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-gauss/gc_.gq_.inp b/tests/Fist/regtest-gauss/gc_.gq_.inp index 12d7cd97bf..c4a39c9908 100644 --- a/tests/Fist/regtest-gauss/gc_.gq_.inp +++ b/tests/Fist/regtest-gauss/gc_.gq_.inp @@ -1,83 +1,84 @@ # The real-space part of the electrostatic energy should be about -0.0809155234892 Hartree. &GLOBAL - PROJECT gc_.gq_ PRINT_LEVEL MEDIUM + PROJECT gc_.gq_ RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 1.0 - RCUT_NB 12.0 - EMAX_ACCURACY 1.0 - EPS_SPLINE 1.0E-7 - &END SPLINE - &NONBONDED - &LENNARD-JONES - ATOMS Na Na - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Na Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Cl Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &END NONBONDED - &CHARGE - ATOM Na - CHARGE 1.0 - &END CHARGE - &CHARGE - ATOM Cl - CHARGE -1.0 - &END CHARGE - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE EWALD - ALPHA 0.3 - GMAX 15 - O_SPLINE 6 - &MULTIPOLES - MAX_MULTIPOLE_EXPANSION DIPOLE - &END MULTIPOLES - &END EWALD + &FORCEFIELD + &CHARGE + ATOM Na + CHARGE 1.0 + &END CHARGE + &CHARGE + ATOM Cl + CHARGE -1.0 + &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS Na Na + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Na Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Cl Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &END NONBONDED + &SPLINE + EMAX_ACCURACY 1.0 + EMAX_SPLINE 1.0 + EPS_SPLINE 1.0E-7 + RCUT_NB 12.0 + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE EWALD + GMAX 15 + O_SPLINE 6 + &MULTIPOLES + MAX_MULTIPOLE_EXPANSION DIPOLE + &END MULTIPOLES + &END EWALD &END POISSON &PRINT &EWALD_INFO ON &END EWALD_INFO &END PRINT - &END MM - &SUBSYS - &CELL - ABC 14.0 14.0 14.0 - PERIODIC XYZ - &END CELL - &KIND Na - MM_RADIUS 0.748369584876592 - &END KIND - &KIND Cl - MM_RADIUS 0.748369584876592 - &END KIND - &COORD - Na 0.0 0.0 0.0 - Cl 0.0 0.0 2.1167088332 - &END COORD - &MULTIPOLES - &DIPOLES - 0.0 0.0 0.0 - 0.0 0.0 0.0 - &END DIPOLES - &END MULTIPOLES - &END SUBSYS - &END FORCE_EVAL + &END MM + &SUBSYS + &CELL + ABC 14.0 14.0 14.0 + PERIODIC XYZ + &END CELL + &COORD + Na 0.0 0.0 0.0 + Cl 0.0 0.0 2.1167088332 + &END COORD + &KIND Na + MM_RADIUS 0.748369584876592 + &END KIND + &KIND Cl + MM_RADIUS 0.748369584876592 + &END KIND + &MULTIPOLES + &DIPOLES + 0.0 0.0 0.0 + 0.0 0.0 0.0 + &END DIPOLES + &END MULTIPOLES + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-gauss/gc_.pcd.inp b/tests/Fist/regtest-gauss/gc_.pcd.inp index 0e9d36c391..035a117c27 100644 --- a/tests/Fist/regtest-gauss/gc_.pcd.inp +++ b/tests/Fist/regtest-gauss/gc_.pcd.inp @@ -1,83 +1,84 @@ # The real-space part of the electrostatic energy should be about -0.0357448368718 Hartree. &GLOBAL - PROJECT gc_.pcd PRINT_LEVEL MEDIUM + PROJECT gc_.pcd RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 1.0 - RCUT_NB 12.0 - EMAX_ACCURACY 1.0 - EPS_SPLINE 1.0E-7 - &END SPLINE - &NONBONDED - &LENNARD-JONES - ATOMS Na Na - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Na Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Cl Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &END NONBONDED - &CHARGE - ATOM Na - CHARGE 1.0 - &END CHARGE - &CHARGE - ATOM Cl - CHARGE -1.0 - &END CHARGE - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE EWALD - ALPHA 0.3 - GMAX 15 - O_SPLINE 6 - &MULTIPOLES - MAX_MULTIPOLE_EXPANSION DIPOLE - &END MULTIPOLES - &END EWALD + &FORCEFIELD + &CHARGE + ATOM Na + CHARGE 1.0 + &END CHARGE + &CHARGE + ATOM Cl + CHARGE -1.0 + &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS Na Na + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Na Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Cl Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &END NONBONDED + &SPLINE + EMAX_ACCURACY 1.0 + EMAX_SPLINE 1.0 + EPS_SPLINE 1.0E-7 + RCUT_NB 12.0 + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE EWALD + GMAX 15 + O_SPLINE 6 + &MULTIPOLES + MAX_MULTIPOLE_EXPANSION DIPOLE + &END MULTIPOLES + &END EWALD &END POISSON &PRINT &EWALD_INFO ON &END EWALD_INFO &END PRINT - &END MM - &SUBSYS - &CELL - ABC 14.0 14.0 14.0 - PERIODIC XYZ - &END CELL - &KIND Na - MM_RADIUS 1.496739169753185 - &END KIND - &KIND Cl - MM_RADIUS 0.000000000000000 - &END KIND - &COORD - Na 0.0 0.0 0.0 - Cl 0.0 0.0 2.1167088332 - &END COORD - &MULTIPOLES - &DIPOLES - 0.0 0.0 0.0 - 0.0 0.0 -1.0 - &END DIPOLES - &END MULTIPOLES - &END SUBSYS - &END FORCE_EVAL + &END MM + &SUBSYS + &CELL + ABC 14.0 14.0 14.0 + PERIODIC XYZ + &END CELL + &COORD + Na 0.0 0.0 0.0 + Cl 0.0 0.0 2.1167088332 + &END COORD + &KIND Na + MM_RADIUS 1.496739169753185 + &END KIND + &KIND Cl + MM_RADIUS 0.000000000000000 + &END KIND + &MULTIPOLES + &DIPOLES + 0.0 0.0 0.0 + 0.0 0.0 -1.0 + &END DIPOLES + &END MULTIPOLES + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-gauss/gcd.gcd.inp b/tests/Fist/regtest-gauss/gcd.gcd.inp index ee665afb0a..003f44f6d7 100644 --- a/tests/Fist/regtest-gauss/gcd.gcd.inp +++ b/tests/Fist/regtest-gauss/gcd.gcd.inp @@ -1,83 +1,84 @@ # The real-space part of the electrostatic energy should be about -0.0785330628764 Hartree. &GLOBAL - PROJECT gcd.gcd PRINT_LEVEL MEDIUM + PROJECT gcd.gcd RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 1.0 - RCUT_NB 12.0 - EMAX_ACCURACY 1.0 - EPS_SPLINE 1.0E-7 - &END SPLINE - &NONBONDED - &LENNARD-JONES - ATOMS Na Na - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Na Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Cl Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &END NONBONDED - &CHARGE - ATOM Na - CHARGE 1.0 - &END CHARGE - &CHARGE - ATOM Cl - CHARGE -1.0 - &END CHARGE - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE EWALD - ALPHA 0.3 - GMAX 15 - O_SPLINE 6 - &MULTIPOLES - MAX_MULTIPOLE_EXPANSION DIPOLE - &END MULTIPOLES - &END EWALD + &FORCEFIELD + &CHARGE + ATOM Na + CHARGE 1.0 + &END CHARGE + &CHARGE + ATOM Cl + CHARGE -1.0 + &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS Na Na + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Na Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Cl Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &END NONBONDED + &SPLINE + EMAX_ACCURACY 1.0 + EMAX_SPLINE 1.0 + EPS_SPLINE 1.0E-7 + RCUT_NB 12.0 + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE EWALD + GMAX 15 + O_SPLINE 6 + &MULTIPOLES + MAX_MULTIPOLE_EXPANSION DIPOLE + &END MULTIPOLES + &END EWALD &END POISSON &PRINT &EWALD_INFO ON &END EWALD_INFO &END PRINT - &END MM - &SUBSYS - &CELL - ABC 14.0 14.0 14.0 - PERIODIC XYZ - &END CELL - &KIND Na - MM_RADIUS 0.748369584876592 - &END KIND - &KIND Cl - MM_RADIUS 0.748369584876592 - &END KIND - &COORD - Na 0.0 0.0 0.0 - Cl 0.0 0.0 2.1167088332 - &END COORD - &MULTIPOLES - &DIPOLES - -0.5 0.1 0.0 - -0.5 0.1 0.0 - &END DIPOLES - &END MULTIPOLES - &END SUBSYS - &END FORCE_EVAL + &END MM + &SUBSYS + &CELL + ABC 14.0 14.0 14.0 + PERIODIC XYZ + &END CELL + &COORD + Na 0.0 0.0 0.0 + Cl 0.0 0.0 2.1167088332 + &END COORD + &KIND Na + MM_RADIUS 0.748369584876592 + &END KIND + &KIND Cl + MM_RADIUS 0.748369584876592 + &END KIND + &MULTIPOLES + &DIPOLES + -0.5 0.1 0.0 + -0.5 0.1 0.0 + &END DIPOLES + &END MULTIPOLES + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-gauss/gcd.pcd.inp b/tests/Fist/regtest-gauss/gcd.pcd.inp index f4328f659d..b4eff47e79 100644 --- a/tests/Fist/regtest-gauss/gcd.pcd.inp +++ b/tests/Fist/regtest-gauss/gcd.pcd.inp @@ -1,83 +1,84 @@ # The real-space part of the electrostatic energy should be about -0.0518433937137 Hartree. &GLOBAL - PROJECT gcd.pcd PRINT_LEVEL MEDIUM + PROJECT gcd.pcd RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 1.0 - RCUT_NB 12.0 - EMAX_ACCURACY 1.0 - EPS_SPLINE 1.0E-7 - &END SPLINE - &NONBONDED - &LENNARD-JONES - ATOMS Na Na - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Na Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Cl Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &END NONBONDED - &CHARGE - ATOM Na - CHARGE 1.0 - &END CHARGE - &CHARGE - ATOM Cl - CHARGE -1.0 - &END CHARGE - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE EWALD - ALPHA 0.3 - GMAX 15 - O_SPLINE 6 - &MULTIPOLES - MAX_MULTIPOLE_EXPANSION DIPOLE - &END MULTIPOLES - &END EWALD + &FORCEFIELD + &CHARGE + ATOM Na + CHARGE 1.0 + &END CHARGE + &CHARGE + ATOM Cl + CHARGE -1.0 + &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS Na Na + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Na Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Cl Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &END NONBONDED + &SPLINE + EMAX_ACCURACY 1.0 + EMAX_SPLINE 1.0 + EPS_SPLINE 1.0E-7 + RCUT_NB 12.0 + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE EWALD + GMAX 15 + O_SPLINE 6 + &MULTIPOLES + MAX_MULTIPOLE_EXPANSION DIPOLE + &END MULTIPOLES + &END EWALD &END POISSON &PRINT &EWALD_INFO ON &END EWALD_INFO &END PRINT - &END MM - &SUBSYS - &CELL - ABC 14.0 14.0 14.0 - PERIODIC XYZ - &END CELL - &KIND Na - MM_RADIUS 1.496739169753185 - &END KIND - &KIND Cl - MM_RADIUS 0.000000000000000 - &END KIND - &COORD - Na 0.0 0.0 0.0 - Cl 0.0 0.0 2.1167088332 - &END COORD - &MULTIPOLES - &DIPOLES - -0.5 0.1 0.0 - -0.5 0.1 0.0 - &END DIPOLES - &END MULTIPOLES - &END SUBSYS - &END FORCE_EVAL + &END MM + &SUBSYS + &CELL + ABC 14.0 14.0 14.0 + PERIODIC XYZ + &END CELL + &COORD + Na 0.0 0.0 0.0 + Cl 0.0 0.0 2.1167088332 + &END COORD + &KIND Na + MM_RADIUS 1.496739169753185 + &END KIND + &KIND Cl + MM_RADIUS 0.000000000000000 + &END KIND + &MULTIPOLES + &DIPOLES + -0.5 0.1 0.0 + -0.5 0.1 0.0 + &END DIPOLES + &END MULTIPOLES + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-gauss/gss-gss.inp b/tests/Fist/regtest-gauss/gss-gss.inp index 7d29f63fde..0c32f99e3e 100644 --- a/tests/Fist/regtest-gauss/gss-gss.inp +++ b/tests/Fist/regtest-gauss/gss-gss.inp @@ -1,97 +1,98 @@ # The energy should be about -0.141427140492 Hartree. &GLOBAL - PROJECT gss-gss PRINT_LEVEL MEDIUM + PROJECT gss-gss RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 1.0 - RCUT_NB 12.00 - EMAX_ACCURACY 1.0 - EPS_SPLINE 1.0E-7 - &END SPLINE - &NONBONDED - &LENNARD-JONES - ATOMS Na Na - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Na Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Cl Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &END NONBONDED - &CHARGE - ATOM Na - CHARGE -1.0 - &END CHARGE - &CHARGE - ATOM Cl - CHARGE 1.0 - &END CHARGE - @IF 0 - &SHELL Na - SPRING -1.0 - SHELL_CHARGE 0.0 - CORE_CHARGE 0.0 - &END SHELL - @ENDIF - @IF 0 - &SHELL Cl - SPRING -1.0 - SHELL_CHARGE 0.0 - CORE_CHARGE 0.0 - &END SHELL - @ENDIF - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - &END EWALD + &FORCEFIELD + &SPLINE + EMAX_ACCURACY 1.0 + EMAX_SPLINE 1.0 + EPS_SPLINE 1.0E-7 + RCUT_NB 12.00 + &END SPLINE + &NONBONDED + &LENNARD-JONES + ATOMS Na Na + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Na Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Cl Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &END NONBONDED + &CHARGE + ATOM Na + CHARGE -1.0 + &END CHARGE + &CHARGE + ATOM Cl + CHARGE 1.0 + &END CHARGE +@IF 0 + &SHELL Na + CORE_CHARGE 0.0 + SHELL_CHARGE 0.0 + SPRING -1.0 + &END SHELL +@ENDIF +@IF 0 + &SHELL Cl + CORE_CHARGE 0.0 + SHELL_CHARGE 0.0 + SPRING -1.0 + &END SHELL +@ENDIF + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + EWALD_TYPE NONE + &END EWALD &END POISSON &END MM - &SUBSYS - &CELL - ABC 14.0 14.0 14.0 - PERIODIC NONE - &END CELL - &KIND Na - MM_RADIUS 1.496739169753185 - &END KIND - &KIND Cl - MM_RADIUS 1.122554377314889 - &END KIND - &COORD - Na 0.0 0.0 0.0 - Cl 0.0 0.0 2.1167088332 - &END COORD - &CORE_COORD - @IF 0 - Na 0.0 0.0 0.0 1 - @ENDIF - @IF 0 - Cl 0.0 0.0 2.1167088332 2 - @ENDIF - &END CORE_COORD - &SHELL_COORD - @IF 0 - Na 0.0 0.0 0.0 1 - @ENDIF - @IF 0 - Cl 0.0 0.0 2.1167088332 2 - @ENDIF - &END SHELL_COORD - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 14.0 14.0 14.0 + PERIODIC NONE + &END CELL + &COORD + Na 0.0 0.0 0.0 + Cl 0.0 0.0 2.1167088332 + &END COORD + &CORE_COORD +@IF 0 + NA 0.0 0.0 0.0 1 +@ENDIF +@IF 0 + CL 0.0 0.0 2.1167088332 2 +@ENDIF + &END CORE_COORD + &KIND Na + MM_RADIUS 1.496739169753185 + &END KIND + &KIND Cl + MM_RADIUS 1.122554377314889 + &END KIND + &SHELL_COORD +@IF 0 + NA 0.0 0.0 0.0 1 +@ENDIF +@IF 0 + CL 0.0 0.0 2.1167088332 2 +@ENDIF + &END SHELL_COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-gauss/gss-gsscs.inp b/tests/Fist/regtest-gauss/gss-gsscs.inp index fde8b83c97..0b7b6f22aa 100644 --- a/tests/Fist/regtest-gauss/gss-gsscs.inp +++ b/tests/Fist/regtest-gauss/gss-gsscs.inp @@ -1,97 +1,98 @@ # The energy should be about -0.178943612637 Hartree. &GLOBAL - PROJECT gss-gsscs PRINT_LEVEL MEDIUM + PROJECT gss-gsscs RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 1.0 - RCUT_NB 12.00 - EMAX_ACCURACY 1.0 - EPS_SPLINE 1.0E-7 - &END SPLINE - &NONBONDED - &LENNARD-JONES - ATOMS Na Na - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Na Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Cl Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &END NONBONDED - &CHARGE - ATOM Na - CHARGE -1.0 - &END CHARGE - &CHARGE - ATOM Cl - CHARGE 1.0 - &END CHARGE - @IF 0 - &SHELL Na - SPRING -1.0 - SHELL_CHARGE 0.0 - CORE_CHARGE 0.0 - &END SHELL - @ENDIF - @IF 1 - &SHELL Cl - SPRING 0.1 - SHELL_CHARGE -0.5 - CORE_CHARGE 1.5 - &END SHELL - @ENDIF - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - &END EWALD + &FORCEFIELD + &SPLINE + EMAX_ACCURACY 1.0 + EMAX_SPLINE 1.0 + EPS_SPLINE 1.0E-7 + RCUT_NB 12.00 + &END SPLINE + &NONBONDED + &LENNARD-JONES + ATOMS Na Na + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Na Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Cl Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &END NONBONDED + &CHARGE + ATOM Na + CHARGE -1.0 + &END CHARGE + &CHARGE + ATOM Cl + CHARGE 1.0 + &END CHARGE +@IF 0 + &SHELL Na + CORE_CHARGE 0.0 + SHELL_CHARGE 0.0 + SPRING -1.0 + &END SHELL +@ENDIF +@IF 1 + &SHELL Cl + CORE_CHARGE 1.5 + SHELL_CHARGE -0.5 + SPRING 0.1 + &END SHELL +@ENDIF + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + EWALD_TYPE NONE + &END EWALD &END POISSON &END MM - &SUBSYS - &CELL - ABC 14.0 14.0 14.0 - PERIODIC NONE - &END CELL - &KIND Na - MM_RADIUS 1.496739169753185 - &END KIND - &KIND Cl - MM_RADIUS 1.122554377314889 - &END KIND - &COORD - Na 0.0 0.0 0.0 - Cl 0.0 0.0 2.1167088332 - &END COORD - &CORE_COORD - @IF 0 - Na 0.0 0.0 0.0 1 - @ENDIF - @IF 1 - Cl 0.0 0.0 2.1167088332 2 - @ENDIF - &END CORE_COORD - &SHELL_COORD - @IF 0 - Na 0.0 0.0 0.0 1 - @ENDIF - @IF 1 - Cl 0.0 0.05291772083 2.14316769361 2 - @ENDIF - &END SHELL_COORD - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 14.0 14.0 14.0 + PERIODIC NONE + &END CELL + &COORD + Na 0.0 0.0 0.0 + Cl 0.0 0.0 2.1167088332 + &END COORD + &CORE_COORD +@IF 0 + NA 0.0 0.0 0.0 1 +@ENDIF +@IF 1 + CL 0.0 0.0 2.1167088332 2 +@ENDIF + &END CORE_COORD + &KIND Na + MM_RADIUS 1.496739169753185 + &END KIND + &KIND Cl + MM_RADIUS 1.122554377314889 + &END KIND + &SHELL_COORD +@IF 0 + NA 0.0 0.0 0.0 1 +@ENDIF +@IF 1 + CL 0.0 0.05291772083 2.14316769361 2 +@ENDIF + &END SHELL_COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-gauss/gss-pntcs.inp b/tests/Fist/regtest-gauss/gss-pntcs.inp index a80e8c6ebe..68d0219388 100644 --- a/tests/Fist/regtest-gauss/gss-pntcs.inp +++ b/tests/Fist/regtest-gauss/gss-pntcs.inp @@ -1,97 +1,98 @@ # The energy should be about -0.166619937647 Hartree. &GLOBAL - PROJECT gss-pntcs PRINT_LEVEL MEDIUM + PROJECT gss-pntcs RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 1.0 - RCUT_NB 12.00 - EMAX_ACCURACY 1.0 - EPS_SPLINE 1.0E-7 - &END SPLINE - &NONBONDED - &LENNARD-JONES - ATOMS Na Na - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Na Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Cl Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &END NONBONDED - &CHARGE - ATOM Na - CHARGE -1.0 - &END CHARGE - &CHARGE - ATOM Cl - CHARGE 1.0 - &END CHARGE - @IF 0 - &SHELL Na - SPRING -1.0 - SHELL_CHARGE 0.0 - CORE_CHARGE 0.0 - &END SHELL - @ENDIF - @IF 1 - &SHELL Cl - SPRING 0.1 - SHELL_CHARGE -0.5 - CORE_CHARGE 1.5 - &END SHELL - @ENDIF - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - &END EWALD + &FORCEFIELD + &SPLINE + EMAX_ACCURACY 1.0 + EMAX_SPLINE 1.0 + EPS_SPLINE 1.0E-7 + RCUT_NB 12.00 + &END SPLINE + &NONBONDED + &LENNARD-JONES + ATOMS Na Na + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Na Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Cl Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &END NONBONDED + &CHARGE + ATOM Na + CHARGE -1.0 + &END CHARGE + &CHARGE + ATOM Cl + CHARGE 1.0 + &END CHARGE +@IF 0 + &SHELL Na + CORE_CHARGE 0.0 + SHELL_CHARGE 0.0 + SPRING -1.0 + &END SHELL +@ENDIF +@IF 1 + &SHELL Cl + CORE_CHARGE 1.5 + SHELL_CHARGE -0.5 + SPRING 0.1 + &END SHELL +@ENDIF + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + EWALD_TYPE NONE + &END EWALD &END POISSON &END MM - &SUBSYS - &CELL - ABC 14.0 14.0 14.0 - PERIODIC NONE - &END CELL - &KIND Na - MM_RADIUS 1.496739169753185 - &END KIND - &KIND Cl - MM_RADIUS 0.000000000000000 - &END KIND - &COORD - Na 0.0 0.0 0.0 - Cl 0.0 0.0 2.1167088332 - &END COORD - &CORE_COORD - @IF 0 - Na 0.0 0.0 0.0 1 - @ENDIF - @IF 1 - Cl 0.0 0.0 2.1167088332 2 - @ENDIF - &END CORE_COORD - &SHELL_COORD - @IF 0 - Na 0.0 0.0 0.0 1 - @ENDIF - @IF 1 - Cl 0.0 0.05291772083 2.14316769361 2 - @ENDIF - &END SHELL_COORD - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 14.0 14.0 14.0 + PERIODIC NONE + &END CELL + &COORD + Na 0.0 0.0 0.0 + Cl 0.0 0.0 2.1167088332 + &END COORD + &CORE_COORD +@IF 0 + NA 0.0 0.0 0.0 1 +@ENDIF +@IF 1 + CL 0.0 0.0 2.1167088332 2 +@ENDIF + &END CORE_COORD + &KIND Na + MM_RADIUS 1.496739169753185 + &END KIND + &KIND Cl + MM_RADIUS 0.000000000000000 + &END KIND + &SHELL_COORD +@IF 0 + NA 0.0 0.0 0.0 1 +@ENDIF +@IF 1 + CL 0.0 0.05291772083 2.14316769361 2 +@ENDIF + &END SHELL_COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-gauss/gsscs-gsscs.inp b/tests/Fist/regtest-gauss/gsscs-gsscs.inp index 9d6a6dd2c2..c0fffa16d6 100644 --- a/tests/Fist/regtest-gauss/gsscs-gsscs.inp +++ b/tests/Fist/regtest-gauss/gsscs-gsscs.inp @@ -1,97 +1,98 @@ # The energy should be about -0.157193249231 Hartree. &GLOBAL - PROJECT gsscs-gsscs PRINT_LEVEL MEDIUM + PROJECT gsscs-gsscs RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 1.0 - RCUT_NB 12.00 - EMAX_ACCURACY 1.0 - EPS_SPLINE 1.0E-7 - &END SPLINE - &NONBONDED - &LENNARD-JONES - ATOMS Na Na - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Na Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Cl Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &END NONBONDED - &CHARGE - ATOM Na - CHARGE -1.0 - &END CHARGE - &CHARGE - ATOM Cl - CHARGE 1.0 - &END CHARGE - @IF 1 - &SHELL Na - SPRING 0.3 - SHELL_CHARGE -1.5 - CORE_CHARGE 0.5 - &END SHELL - @ENDIF - @IF 1 - &SHELL Cl - SPRING 0.1 - SHELL_CHARGE -0.5 - CORE_CHARGE 1.5 - &END SHELL - @ENDIF - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - &END EWALD + &FORCEFIELD + &SPLINE + EMAX_ACCURACY 1.0 + EMAX_SPLINE 1.0 + EPS_SPLINE 1.0E-7 + RCUT_NB 12.00 + &END SPLINE + &NONBONDED + &LENNARD-JONES + ATOMS Na Na + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Na Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Cl Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &END NONBONDED + &CHARGE + ATOM Na + CHARGE -1.0 + &END CHARGE + &CHARGE + ATOM Cl + CHARGE 1.0 + &END CHARGE +@IF 1 + &SHELL Na + CORE_CHARGE 0.5 + SHELL_CHARGE -1.5 + SPRING 0.3 + &END SHELL +@ENDIF +@IF 1 + &SHELL Cl + CORE_CHARGE 1.5 + SHELL_CHARGE -0.5 + SPRING 0.1 + &END SHELL +@ENDIF + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + EWALD_TYPE NONE + &END EWALD &END POISSON &END MM - &SUBSYS - &CELL - ABC 14.0 14.0 14.0 - PERIODIC NONE - &END CELL - &KIND Na - MM_RADIUS 1.496739169753185 - &END KIND - &KIND Cl - MM_RADIUS 1.122554377314889 - &END KIND - &COORD - Na 0.0 0.0 0.0 - Cl 0.0 0.0 2.1167088332 - &END COORD - &CORE_COORD - @IF 1 - Na 0.0 0.0 0.0 1 - @ENDIF - @IF 1 - Cl 0.0 0.0 2.1167088332 2 - @ENDIF - &END CORE_COORD - &SHELL_COORD - @IF 1 - Na 0.0 0.05291772083 -0.026458860415 1 - @ENDIF - @IF 1 - Cl 0.0 0.05291772083 2.14316769361 2 - @ENDIF - &END SHELL_COORD - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 14.0 14.0 14.0 + PERIODIC NONE + &END CELL + &COORD + Na 0.0 0.0 0.0 + Cl 0.0 0.0 2.1167088332 + &END COORD + &CORE_COORD +@IF 1 + NA 0.0 0.0 0.0 1 +@ENDIF +@IF 1 + CL 0.0 0.0 2.1167088332 2 +@ENDIF + &END CORE_COORD + &KIND Na + MM_RADIUS 1.496739169753185 + &END KIND + &KIND Cl + MM_RADIUS 1.122554377314889 + &END KIND + &SHELL_COORD +@IF 1 + NA 0.0 0.05291772083 -0.026458860415 1 +@ENDIF +@IF 1 + CL 0.0 0.05291772083 2.14316769361 2 +@ENDIF + &END SHELL_COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-gauss/p_d.g_d.inp b/tests/Fist/regtest-gauss/p_d.g_d.inp index e745e2ff0d..5d3ec6a6fe 100644 --- a/tests/Fist/regtest-gauss/p_d.g_d.inp +++ b/tests/Fist/regtest-gauss/p_d.g_d.inp @@ -1,83 +1,84 @@ # The real-space part of the electrostatic energy should be about 0.00107610674077 Hartree. &GLOBAL - PROJECT p_d.g_d PRINT_LEVEL MEDIUM + PROJECT p_d.g_d RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 1.0 - RCUT_NB 12.0 - EMAX_ACCURACY 1.0 - EPS_SPLINE 1.0E-7 - &END SPLINE - &NONBONDED - &LENNARD-JONES - ATOMS Na Na - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Na Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Cl Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &END NONBONDED - &CHARGE - ATOM Na - CHARGE 0.0 - &END CHARGE - &CHARGE - ATOM Cl - CHARGE 0.0 - &END CHARGE - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE EWALD - ALPHA 0.3 - GMAX 15 - O_SPLINE 6 - &MULTIPOLES - MAX_MULTIPOLE_EXPANSION DIPOLE - &END MULTIPOLES - &END EWALD + &FORCEFIELD + &CHARGE + ATOM Na + CHARGE 0.0 + &END CHARGE + &CHARGE + ATOM Cl + CHARGE 0.0 + &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS Na Na + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Na Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Cl Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &END NONBONDED + &SPLINE + EMAX_ACCURACY 1.0 + EMAX_SPLINE 1.0 + EPS_SPLINE 1.0E-7 + RCUT_NB 12.0 + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE EWALD + GMAX 15 + O_SPLINE 6 + &MULTIPOLES + MAX_MULTIPOLE_EXPANSION DIPOLE + &END MULTIPOLES + &END EWALD &END POISSON &PRINT &EWALD_INFO ON &END EWALD_INFO &END PRINT - &END MM - &SUBSYS - &CELL - ABC 14.0 14.0 14.0 - PERIODIC XYZ - &END CELL - &KIND Na - MM_RADIUS 0.000000000000000 - &END KIND - &KIND Cl - MM_RADIUS 1.496739169753185 - &END KIND - &COORD - Na 0.0 0.0 0.0 - Cl 0.0 0.0 2.1167088332 - &END COORD - &MULTIPOLES - &DIPOLES - -0.5 0.0 0.0 - -0.5 0.0 0.0 - &END DIPOLES - &END MULTIPOLES - &END SUBSYS - &END FORCE_EVAL + &END MM + &SUBSYS + &CELL + ABC 14.0 14.0 14.0 + PERIODIC XYZ + &END CELL + &COORD + Na 0.0 0.0 0.0 + Cl 0.0 0.0 2.1167088332 + &END COORD + &KIND Na + MM_RADIUS 0.000000000000000 + &END KIND + &KIND Cl + MM_RADIUS 1.496739169753185 + &END KIND + &MULTIPOLES + &DIPOLES + -0.5 0.0 0.0 + -0.5 0.0 0.0 + &END DIPOLES + &END MULTIPOLES + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-gauss/p_d.p_d.inp b/tests/Fist/regtest-gauss/p_d.p_d.inp index 26842f199c..9c5151c344 100644 --- a/tests/Fist/regtest-gauss/p_d.p_d.inp +++ b/tests/Fist/regtest-gauss/p_d.p_d.inp @@ -1,83 +1,84 @@ # The real-space part of the electrostatic energy should be about 0.00331217176996 Hartree. &GLOBAL - PROJECT p_d.p_d PRINT_LEVEL MEDIUM + PROJECT p_d.p_d RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 1.0 - RCUT_NB 12.0 - EMAX_ACCURACY 1.0 - EPS_SPLINE 1.0E-7 - &END SPLINE - &NONBONDED - &LENNARD-JONES - ATOMS Na Na - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Na Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Cl Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &END NONBONDED - &CHARGE - ATOM Na - CHARGE 0.0 - &END CHARGE - &CHARGE - ATOM Cl - CHARGE 0.0 - &END CHARGE - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE EWALD - ALPHA 0.3 - GMAX 15 - O_SPLINE 6 - &MULTIPOLES - MAX_MULTIPOLE_EXPANSION DIPOLE - &END MULTIPOLES - &END EWALD + &FORCEFIELD + &CHARGE + ATOM Na + CHARGE 0.0 + &END CHARGE + &CHARGE + ATOM Cl + CHARGE 0.0 + &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS Na Na + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Na Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Cl Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &END NONBONDED + &SPLINE + EMAX_ACCURACY 1.0 + EMAX_SPLINE 1.0 + EPS_SPLINE 1.0E-7 + RCUT_NB 12.0 + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE EWALD + GMAX 15 + O_SPLINE 6 + &MULTIPOLES + MAX_MULTIPOLE_EXPANSION DIPOLE + &END MULTIPOLES + &END EWALD &END POISSON &PRINT &EWALD_INFO ON &END EWALD_INFO &END PRINT - &END MM - &SUBSYS - &CELL - ABC 14.0 14.0 14.0 - PERIODIC XYZ - &END CELL - &KIND Na - MM_RADIUS 0.000000000000000 - &END KIND - &KIND Cl - MM_RADIUS 0.000000000000000 - &END KIND - &COORD - Na 0.0 0.0 0.0 - Cl 0.0 0.0 2.1167088332 - &END COORD - &MULTIPOLES - &DIPOLES - -0.5 0.0 0.0 - -0.5 0.0 0.0 - &END DIPOLES - &END MULTIPOLES - &END SUBSYS - &END FORCE_EVAL + &END MM + &SUBSYS + &CELL + ABC 14.0 14.0 14.0 + PERIODIC XYZ + &END CELL + &COORD + Na 0.0 0.0 0.0 + Cl 0.0 0.0 2.1167088332 + &END COORD + &KIND Na + MM_RADIUS 0.000000000000000 + &END KIND + &KIND Cl + MM_RADIUS 0.000000000000000 + &END KIND + &MULTIPOLES + &DIPOLES + -0.5 0.0 0.0 + -0.5 0.0 0.0 + &END DIPOLES + &END MULTIPOLES + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-gauss/pc_.gcd.inp b/tests/Fist/regtest-gauss/pc_.gcd.inp index 10ff9f3a0b..5bc8faee70 100644 --- a/tests/Fist/regtest-gauss/pc_.gcd.inp +++ b/tests/Fist/regtest-gauss/pc_.gcd.inp @@ -1,83 +1,84 @@ # The real-space part of the electrostatic energy should be about -0.0357448368718 Hartree. &GLOBAL - PROJECT pc_.gcd PRINT_LEVEL MEDIUM + PROJECT pc_.gcd RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 1.0 - RCUT_NB 12.0 - EMAX_ACCURACY 1.0 - EPS_SPLINE 1.0E-7 - &END SPLINE - &NONBONDED - &LENNARD-JONES - ATOMS Na Na - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Na Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Cl Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &END NONBONDED - &CHARGE - ATOM Na - CHARGE 1.0 - &END CHARGE - &CHARGE - ATOM Cl - CHARGE -1.0 - &END CHARGE - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE EWALD - ALPHA 0.3 - GMAX 15 - O_SPLINE 6 - &MULTIPOLES - MAX_MULTIPOLE_EXPANSION DIPOLE - &END MULTIPOLES - &END EWALD + &FORCEFIELD + &CHARGE + ATOM Na + CHARGE 1.0 + &END CHARGE + &CHARGE + ATOM Cl + CHARGE -1.0 + &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS Na Na + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Na Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Cl Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &END NONBONDED + &SPLINE + EMAX_ACCURACY 1.0 + EMAX_SPLINE 1.0 + EPS_SPLINE 1.0E-7 + RCUT_NB 12.0 + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE EWALD + GMAX 15 + O_SPLINE 6 + &MULTIPOLES + MAX_MULTIPOLE_EXPANSION DIPOLE + &END MULTIPOLES + &END EWALD &END POISSON &PRINT &EWALD_INFO ON &END EWALD_INFO &END PRINT - &END MM - &SUBSYS - &CELL - ABC 14.0 14.0 14.0 - PERIODIC XYZ - &END CELL - &KIND Na - MM_RADIUS 0.000000000000000 - &END KIND - &KIND Cl - MM_RADIUS 1.496739169753185 - &END KIND - &COORD - Na 0.0 0.0 0.0 - Cl 0.0 0.0 2.1167088332 - &END COORD - &MULTIPOLES - &DIPOLES - 0.0 0.0 0.0 - 0.0 0.0 -1.0 - &END DIPOLES - &END MULTIPOLES - &END SUBSYS - &END FORCE_EVAL + &END MM + &SUBSYS + &CELL + ABC 14.0 14.0 14.0 + PERIODIC XYZ + &END CELL + &COORD + Na 0.0 0.0 0.0 + Cl 0.0 0.0 2.1167088332 + &END COORD + &KIND Na + MM_RADIUS 0.000000000000000 + &END KIND + &KIND Cl + MM_RADIUS 1.496739169753185 + &END KIND + &MULTIPOLES + &DIPOLES + 0.0 0.0 0.0 + 0.0 0.0 -1.0 + &END DIPOLES + &END MULTIPOLES + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-gauss/pc_.gq_.inp b/tests/Fist/regtest-gauss/pc_.gq_.inp index 842046d672..5ea51904df 100644 --- a/tests/Fist/regtest-gauss/pc_.gq_.inp +++ b/tests/Fist/regtest-gauss/pc_.gq_.inp @@ -1,83 +1,84 @@ # The real-space part of the electrostatic energy should be about -0.0529625447241 Hartree. &GLOBAL - PROJECT pc_.gq_ PRINT_LEVEL MEDIUM + PROJECT pc_.gq_ RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 1.0 - RCUT_NB 12.0 - EMAX_ACCURACY 1.0 - EPS_SPLINE 1.0E-7 - &END SPLINE - &NONBONDED - &LENNARD-JONES - ATOMS Na Na - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Na Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Cl Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &END NONBONDED - &CHARGE - ATOM Na - CHARGE 1.0 - &END CHARGE - &CHARGE - ATOM Cl - CHARGE -1.0 - &END CHARGE - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE EWALD - ALPHA 0.3 - GMAX 15 - O_SPLINE 6 - &MULTIPOLES - MAX_MULTIPOLE_EXPANSION DIPOLE - &END MULTIPOLES - &END EWALD + &FORCEFIELD + &CHARGE + ATOM Na + CHARGE 1.0 + &END CHARGE + &CHARGE + ATOM Cl + CHARGE -1.0 + &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS Na Na + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Na Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Cl Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &END NONBONDED + &SPLINE + EMAX_ACCURACY 1.0 + EMAX_SPLINE 1.0 + EPS_SPLINE 1.0E-7 + RCUT_NB 12.0 + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE EWALD + GMAX 15 + O_SPLINE 6 + &MULTIPOLES + MAX_MULTIPOLE_EXPANSION DIPOLE + &END MULTIPOLES + &END EWALD &END POISSON &PRINT &EWALD_INFO ON &END EWALD_INFO &END PRINT - &END MM - &SUBSYS - &CELL - ABC 14.0 14.0 14.0 - PERIODIC XYZ - &END CELL - &KIND Na - MM_RADIUS 0.000000000000000 - &END KIND - &KIND Cl - MM_RADIUS 1.496739169753185 - &END KIND - &COORD - Na 0.0 0.0 0.0 - Cl 0.0 0.0 2.1167088332 - &END COORD - &MULTIPOLES - &DIPOLES - 0.0 0.0 0.0 - 0.0 0.0 0.0 - &END DIPOLES - &END MULTIPOLES - &END SUBSYS - &END FORCE_EVAL + &END MM + &SUBSYS + &CELL + ABC 14.0 14.0 14.0 + PERIODIC XYZ + &END CELL + &COORD + Na 0.0 0.0 0.0 + Cl 0.0 0.0 2.1167088332 + &END COORD + &KIND Na + MM_RADIUS 0.000000000000000 + &END KIND + &KIND Cl + MM_RADIUS 1.496739169753185 + &END KIND + &MULTIPOLES + &DIPOLES + 0.0 0.0 0.0 + 0.0 0.0 0.0 + &END DIPOLES + &END MULTIPOLES + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-gauss/pc_.pcd.inp b/tests/Fist/regtest-gauss/pc_.pcd.inp index 57d9b5dfe3..c9e6c88ed2 100644 --- a/tests/Fist/regtest-gauss/pc_.pcd.inp +++ b/tests/Fist/regtest-gauss/pc_.pcd.inp @@ -1,83 +1,84 @@ # The real-space part of the electrostatic energy should be about -0.0392958411439 Hartree. &GLOBAL - PROJECT pc_.pcd PRINT_LEVEL MEDIUM + PROJECT pc_.pcd RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 1.0 - RCUT_NB 12.0 - EMAX_ACCURACY 1.0 - EPS_SPLINE 1.0E-7 - &END SPLINE - &NONBONDED - &LENNARD-JONES - ATOMS Na Na - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Na Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Cl Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &END NONBONDED - &CHARGE - ATOM Na - CHARGE 1.0 - &END CHARGE - &CHARGE - ATOM Cl - CHARGE -1.0 - &END CHARGE - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE EWALD - ALPHA 0.3 - GMAX 15 - O_SPLINE 6 - &MULTIPOLES - MAX_MULTIPOLE_EXPANSION DIPOLE - &END MULTIPOLES - &END EWALD + &FORCEFIELD + &CHARGE + ATOM Na + CHARGE 1.0 + &END CHARGE + &CHARGE + ATOM Cl + CHARGE -1.0 + &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS Na Na + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Na Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Cl Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &END NONBONDED + &SPLINE + EMAX_ACCURACY 1.0 + EMAX_SPLINE 1.0 + EPS_SPLINE 1.0E-7 + RCUT_NB 12.0 + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE EWALD + GMAX 15 + O_SPLINE 6 + &MULTIPOLES + MAX_MULTIPOLE_EXPANSION DIPOLE + &END MULTIPOLES + &END EWALD &END POISSON &PRINT &EWALD_INFO ON &END EWALD_INFO &END PRINT - &END MM - &SUBSYS - &CELL - ABC 14.0 14.0 14.0 - PERIODIC XYZ - &END CELL - &KIND Na - MM_RADIUS 0.000000000000000 - &END KIND - &KIND Cl - MM_RADIUS 0.000000000000000 - &END KIND - &COORD - Na 0.0 0.0 0.0 - Cl 0.0 0.0 2.1167088332 - &END COORD - &MULTIPOLES - &DIPOLES - 0.0 0.0 0.0 - 0.0 0.0 -1.0 - &END DIPOLES - &END MULTIPOLES - &END SUBSYS - &END FORCE_EVAL + &END MM + &SUBSYS + &CELL + ABC 14.0 14.0 14.0 + PERIODIC XYZ + &END CELL + &COORD + Na 0.0 0.0 0.0 + Cl 0.0 0.0 2.1167088332 + &END COORD + &KIND Na + MM_RADIUS 0.000000000000000 + &END KIND + &KIND Cl + MM_RADIUS 0.000000000000000 + &END KIND + &MULTIPOLES + &DIPOLES + 0.0 0.0 0.0 + 0.0 0.0 -1.0 + &END DIPOLES + &END MULTIPOLES + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-gauss/pc_.pq_.inp b/tests/Fist/regtest-gauss/pc_.pq_.inp index 314c5b67ed..e3fa1a4973 100644 --- a/tests/Fist/regtest-gauss/pc_.pq_.inp +++ b/tests/Fist/regtest-gauss/pc_.pq_.inp @@ -1,83 +1,84 @@ # The real-space part of the electrostatic energy should be about -0.0922905894633 Hartree. &GLOBAL - PROJECT pc_.pq_ PRINT_LEVEL MEDIUM + PROJECT pc_.pq_ RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 1.0 - RCUT_NB 12.0 - EMAX_ACCURACY 1.0 - EPS_SPLINE 1.0E-7 - &END SPLINE - &NONBONDED - &LENNARD-JONES - ATOMS Na Na - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Na Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Cl Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &END NONBONDED - &CHARGE - ATOM Na - CHARGE 1.0 - &END CHARGE - &CHARGE - ATOM Cl - CHARGE -1.0 - &END CHARGE - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE EWALD - ALPHA 0.3 - GMAX 15 - O_SPLINE 6 - &MULTIPOLES - MAX_MULTIPOLE_EXPANSION DIPOLE - &END MULTIPOLES - &END EWALD + &FORCEFIELD + &CHARGE + ATOM Na + CHARGE 1.0 + &END CHARGE + &CHARGE + ATOM Cl + CHARGE -1.0 + &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS Na Na + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Na Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Cl Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &END NONBONDED + &SPLINE + EMAX_ACCURACY 1.0 + EMAX_SPLINE 1.0 + EPS_SPLINE 1.0E-7 + RCUT_NB 12.0 + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE EWALD + GMAX 15 + O_SPLINE 6 + &MULTIPOLES + MAX_MULTIPOLE_EXPANSION DIPOLE + &END MULTIPOLES + &END EWALD &END POISSON &PRINT &EWALD_INFO ON &END EWALD_INFO &END PRINT - &END MM - &SUBSYS - &CELL - ABC 14.0 14.0 14.0 - PERIODIC XYZ - &END CELL - &KIND Na - MM_RADIUS 0.000000000000000 - &END KIND - &KIND Cl - MM_RADIUS 0.000000000000000 - &END KIND - &COORD - Na 0.0 0.0 0.0 - Cl 0.0 0.0 2.1167088332 - &END COORD - &MULTIPOLES - &DIPOLES - 0.0 0.0 0.0 - 0.0 0.0 0.0 - &END DIPOLES - &END MULTIPOLES - &END SUBSYS - &END FORCE_EVAL + &END MM + &SUBSYS + &CELL + ABC 14.0 14.0 14.0 + PERIODIC XYZ + &END CELL + &COORD + Na 0.0 0.0 0.0 + Cl 0.0 0.0 2.1167088332 + &END COORD + &KIND Na + MM_RADIUS 0.000000000000000 + &END KIND + &KIND Cl + MM_RADIUS 0.000000000000000 + &END KIND + &MULTIPOLES + &DIPOLES + 0.0 0.0 0.0 + 0.0 0.0 0.0 + &END DIPOLES + &END MULTIPOLES + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-gauss/pcd.gcd.inp b/tests/Fist/regtest-gauss/pcd.gcd.inp index 8c6b2b4e9d..08f567751a 100644 --- a/tests/Fist/regtest-gauss/pcd.gcd.inp +++ b/tests/Fist/regtest-gauss/pcd.gcd.inp @@ -1,83 +1,84 @@ # The real-space part of the electrostatic energy should be about -0.0518433937137 Hartree. &GLOBAL - PROJECT pcd.gcd PRINT_LEVEL MEDIUM + PROJECT pcd.gcd RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 1.0 - RCUT_NB 12.0 - EMAX_ACCURACY 1.0 - EPS_SPLINE 1.0E-7 - &END SPLINE - &NONBONDED - &LENNARD-JONES - ATOMS Na Na - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Na Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Cl Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &END NONBONDED - &CHARGE - ATOM Na - CHARGE 1.0 - &END CHARGE - &CHARGE - ATOM Cl - CHARGE -1.0 - &END CHARGE - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE EWALD - ALPHA 0.3 - GMAX 15 - O_SPLINE 6 - &MULTIPOLES - MAX_MULTIPOLE_EXPANSION DIPOLE - &END MULTIPOLES - &END EWALD + &FORCEFIELD + &CHARGE + ATOM Na + CHARGE 1.0 + &END CHARGE + &CHARGE + ATOM Cl + CHARGE -1.0 + &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS Na Na + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Na Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Cl Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &END NONBONDED + &SPLINE + EMAX_ACCURACY 1.0 + EMAX_SPLINE 1.0 + EPS_SPLINE 1.0E-7 + RCUT_NB 12.0 + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE EWALD + GMAX 15 + O_SPLINE 6 + &MULTIPOLES + MAX_MULTIPOLE_EXPANSION DIPOLE + &END MULTIPOLES + &END EWALD &END POISSON &PRINT &EWALD_INFO ON &END EWALD_INFO &END PRINT - &END MM - &SUBSYS - &CELL - ABC 14.0 14.0 14.0 - PERIODIC XYZ - &END CELL - &KIND Na - MM_RADIUS 0.000000000000000 - &END KIND - &KIND Cl - MM_RADIUS 1.496739169753185 - &END KIND - &COORD - Na 0.0 0.0 0.0 - Cl 0.0 0.0 2.1167088332 - &END COORD - &MULTIPOLES - &DIPOLES - -0.5 0.1 0.0 - -0.5 0.1 0.0 - &END DIPOLES - &END MULTIPOLES - &END SUBSYS - &END FORCE_EVAL + &END MM + &SUBSYS + &CELL + ABC 14.0 14.0 14.0 + PERIODIC XYZ + &END CELL + &COORD + Na 0.0 0.0 0.0 + Cl 0.0 0.0 2.1167088332 + &END COORD + &KIND Na + MM_RADIUS 0.000000000000000 + &END KIND + &KIND Cl + MM_RADIUS 1.496739169753185 + &END KIND + &MULTIPOLES + &DIPOLES + -0.5 0.1 0.0 + -0.5 0.1 0.0 + &END DIPOLES + &END MULTIPOLES + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-gauss/pcd.pcd.inp b/tests/Fist/regtest-gauss/pcd.pcd.inp index 87ec9af300..c7fdcc9c40 100644 --- a/tests/Fist/regtest-gauss/pcd.pcd.inp +++ b/tests/Fist/regtest-gauss/pcd.pcd.inp @@ -1,83 +1,84 @@ # The real-space part of the electrostatic energy should be about -0.0888459308226 Hartree. &GLOBAL - PROJECT pcd.pcd PRINT_LEVEL MEDIUM + PROJECT pcd.pcd RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 1.0 - RCUT_NB 12.0 - EMAX_ACCURACY 1.0 - EPS_SPLINE 1.0E-7 - &END SPLINE - &NONBONDED - &LENNARD-JONES - ATOMS Na Na - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Na Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Cl Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &END NONBONDED - &CHARGE - ATOM Na - CHARGE 1.0 - &END CHARGE - &CHARGE - ATOM Cl - CHARGE -1.0 - &END CHARGE - &END FORCEFIELD - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE EWALD - ALPHA 0.3 - GMAX 15 - O_SPLINE 6 - &MULTIPOLES - MAX_MULTIPOLE_EXPANSION DIPOLE - &END MULTIPOLES - &END EWALD + &FORCEFIELD + &CHARGE + ATOM Na + CHARGE 1.0 + &END CHARGE + &CHARGE + ATOM Cl + CHARGE -1.0 + &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS Na Na + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Na Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Cl Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &END NONBONDED + &SPLINE + EMAX_ACCURACY 1.0 + EMAX_SPLINE 1.0 + EPS_SPLINE 1.0E-7 + RCUT_NB 12.0 + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE EWALD + GMAX 15 + O_SPLINE 6 + &MULTIPOLES + MAX_MULTIPOLE_EXPANSION DIPOLE + &END MULTIPOLES + &END EWALD &END POISSON &PRINT &EWALD_INFO ON &END EWALD_INFO &END PRINT - &END MM - &SUBSYS - &CELL - ABC 14.0 14.0 14.0 - PERIODIC XYZ - &END CELL - &KIND Na - MM_RADIUS 0.000000000000000 - &END KIND - &KIND Cl - MM_RADIUS 0.000000000000000 - &END KIND - &COORD - Na 0.0 0.0 0.0 - Cl 0.0 0.0 2.1167088332 - &END COORD - &MULTIPOLES - &DIPOLES - -0.5 0.1 0.0 - -0.5 0.1 0.0 - &END DIPOLES - &END MULTIPOLES - &END SUBSYS - &END FORCE_EVAL + &END MM + &SUBSYS + &CELL + ABC 14.0 14.0 14.0 + PERIODIC XYZ + &END CELL + &COORD + Na 0.0 0.0 0.0 + Cl 0.0 0.0 2.1167088332 + &END COORD + &KIND Na + MM_RADIUS 0.000000000000000 + &END KIND + &KIND Cl + MM_RADIUS 0.000000000000000 + &END KIND + &MULTIPOLES + &DIPOLES + -0.5 0.1 0.0 + -0.5 0.1 0.0 + &END DIPOLES + &END MULTIPOLES + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-gauss/pnt-gss.inp b/tests/Fist/regtest-gauss/pnt-gss.inp index d0c93091bd..5dc5ae055f 100644 --- a/tests/Fist/regtest-gauss/pnt-gss.inp +++ b/tests/Fist/regtest-gauss/pnt-gss.inp @@ -1,97 +1,98 @@ # The energy should be about -0.19106528961 Hartree. &GLOBAL - PROJECT pnt-gss PRINT_LEVEL MEDIUM + PROJECT pnt-gss RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 1.0 - RCUT_NB 12.00 - EMAX_ACCURACY 1.0 - EPS_SPLINE 1.0E-7 - &END SPLINE - &NONBONDED - &LENNARD-JONES - ATOMS Na Na - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Na Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Cl Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &END NONBONDED - &CHARGE - ATOM Na - CHARGE -1.0 - &END CHARGE - &CHARGE - ATOM Cl - CHARGE 1.0 - &END CHARGE - @IF 0 - &SHELL Na - SPRING -1.0 - SHELL_CHARGE 0.0 - CORE_CHARGE 0.0 - &END SHELL - @ENDIF - @IF 0 - &SHELL Cl - SPRING -1.0 - SHELL_CHARGE 0.0 - CORE_CHARGE 0.0 - &END SHELL - @ENDIF - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - &END EWALD + &FORCEFIELD + &SPLINE + EMAX_ACCURACY 1.0 + EMAX_SPLINE 1.0 + EPS_SPLINE 1.0E-7 + RCUT_NB 12.00 + &END SPLINE + &NONBONDED + &LENNARD-JONES + ATOMS Na Na + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Na Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Cl Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &END NONBONDED + &CHARGE + ATOM Na + CHARGE -1.0 + &END CHARGE + &CHARGE + ATOM Cl + CHARGE 1.0 + &END CHARGE +@IF 0 + &SHELL Na + CORE_CHARGE 0.0 + SHELL_CHARGE 0.0 + SPRING -1.0 + &END SHELL +@ENDIF +@IF 0 + &SHELL Cl + CORE_CHARGE 0.0 + SHELL_CHARGE 0.0 + SPRING -1.0 + &END SHELL +@ENDIF + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + EWALD_TYPE NONE + &END EWALD &END POISSON &END MM - &SUBSYS - &CELL - ABC 14.0 14.0 14.0 - PERIODIC NONE - &END CELL - &KIND Na - MM_RADIUS 0.000000000000000 - &END KIND - &KIND Cl - MM_RADIUS 1.122554377314889 - &END KIND - &COORD - Na 0.0 0.0 0.0 - Cl 0.0 0.0 2.1167088332 - &END COORD - &CORE_COORD - @IF 0 - Na 0.0 0.0 0.0 1 - @ENDIF - @IF 0 - Cl 0.0 0.0 2.1167088332 2 - @ENDIF - &END CORE_COORD - &SHELL_COORD - @IF 0 - Na 0.0 0.0 0.0 1 - @ENDIF - @IF 0 - Cl 0.0 0.0 2.1167088332 2 - @ENDIF - &END SHELL_COORD - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 14.0 14.0 14.0 + PERIODIC NONE + &END CELL + &COORD + Na 0.0 0.0 0.0 + Cl 0.0 0.0 2.1167088332 + &END COORD + &CORE_COORD +@IF 0 + NA 0.0 0.0 0.0 1 +@ENDIF +@IF 0 + CL 0.0 0.0 2.1167088332 2 +@ENDIF + &END CORE_COORD + &KIND Na + MM_RADIUS 0.000000000000000 + &END KIND + &KIND Cl + MM_RADIUS 1.122554377314889 + &END KIND + &SHELL_COORD +@IF 0 + NA 0.0 0.0 0.0 1 +@ENDIF +@IF 0 + CL 0.0 0.0 2.1167088332 2 +@ENDIF + &END SHELL_COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-gauss/pnt-gsscs.inp b/tests/Fist/regtest-gauss/pnt-gsscs.inp index 5b7d3e56d2..5535a1f6c0 100644 --- a/tests/Fist/regtest-gauss/pnt-gsscs.inp +++ b/tests/Fist/regtest-gauss/pnt-gsscs.inp @@ -1,97 +1,98 @@ # The energy should be about -0.213763047935 Hartree. &GLOBAL - PROJECT pnt-gsscs PRINT_LEVEL MEDIUM + PROJECT pnt-gsscs RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 1.0 - RCUT_NB 12.00 - EMAX_ACCURACY 1.0 - EPS_SPLINE 1.0E-7 - &END SPLINE - &NONBONDED - &LENNARD-JONES - ATOMS Na Na - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Na Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Cl Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &END NONBONDED - &CHARGE - ATOM Na - CHARGE -1.0 - &END CHARGE - &CHARGE - ATOM Cl - CHARGE 1.0 - &END CHARGE - @IF 0 - &SHELL Na - SPRING -1.0 - SHELL_CHARGE 0.0 - CORE_CHARGE 0.0 - &END SHELL - @ENDIF - @IF 1 - &SHELL Cl - SPRING 0.1 - SHELL_CHARGE -0.5 - CORE_CHARGE 1.5 - &END SHELL - @ENDIF - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - &END EWALD + &FORCEFIELD + &SPLINE + EMAX_ACCURACY 1.0 + EMAX_SPLINE 1.0 + EPS_SPLINE 1.0E-7 + RCUT_NB 12.00 + &END SPLINE + &NONBONDED + &LENNARD-JONES + ATOMS Na Na + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Na Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Cl Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &END NONBONDED + &CHARGE + ATOM Na + CHARGE -1.0 + &END CHARGE + &CHARGE + ATOM Cl + CHARGE 1.0 + &END CHARGE +@IF 0 + &SHELL Na + CORE_CHARGE 0.0 + SHELL_CHARGE 0.0 + SPRING -1.0 + &END SHELL +@ENDIF +@IF 1 + &SHELL Cl + CORE_CHARGE 1.5 + SHELL_CHARGE -0.5 + SPRING 0.1 + &END SHELL +@ENDIF + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + EWALD_TYPE NONE + &END EWALD &END POISSON &END MM - &SUBSYS - &CELL - ABC 14.0 14.0 14.0 - PERIODIC NONE - &END CELL - &KIND Na - MM_RADIUS 0.000000000000000 - &END KIND - &KIND Cl - MM_RADIUS 1.122554377314889 - &END KIND - &COORD - Na 0.0 0.0 0.0 - Cl 0.0 0.0 2.1167088332 - &END COORD - &CORE_COORD - @IF 0 - Na 0.0 0.0 0.0 1 - @ENDIF - @IF 1 - Cl 0.0 0.0 2.1167088332 2 - @ENDIF - &END CORE_COORD - &SHELL_COORD - @IF 0 - Na 0.0 0.0 0.0 1 - @ENDIF - @IF 1 - Cl 0.0 0.05291772083 2.14316769361 2 - @ENDIF - &END SHELL_COORD - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 14.0 14.0 14.0 + PERIODIC NONE + &END CELL + &COORD + Na 0.0 0.0 0.0 + Cl 0.0 0.0 2.1167088332 + &END COORD + &CORE_COORD +@IF 0 + NA 0.0 0.0 0.0 1 +@ENDIF +@IF 1 + CL 0.0 0.0 2.1167088332 2 +@ENDIF + &END CORE_COORD + &KIND Na + MM_RADIUS 0.000000000000000 + &END KIND + &KIND Cl + MM_RADIUS 1.122554377314889 + &END KIND + &SHELL_COORD +@IF 0 + NA 0.0 0.0 0.0 1 +@ENDIF +@IF 1 + CL 0.0 0.05291772083 2.14316769361 2 +@ENDIF + &END SHELL_COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-gauss/pnt-pnt.inp b/tests/Fist/regtest-gauss/pnt-pnt.inp index 2437d98da5..87418d1660 100644 --- a/tests/Fist/regtest-gauss/pnt-pnt.inp +++ b/tests/Fist/regtest-gauss/pnt-pnt.inp @@ -1,97 +1,98 @@ # The energy should be about -0.205901899308 Hartree. &GLOBAL - PROJECT pnt-pnt PRINT_LEVEL MEDIUM + PROJECT pnt-pnt RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 1.0 - RCUT_NB 12.00 - EMAX_ACCURACY 1.0 - EPS_SPLINE 1.0E-7 - &END SPLINE - &NONBONDED - &LENNARD-JONES - ATOMS Na Na - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Na Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Cl Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &END NONBONDED - &CHARGE - ATOM Na - CHARGE -1.0 - &END CHARGE - &CHARGE - ATOM Cl - CHARGE 1.0 - &END CHARGE - @IF 0 - &SHELL Na - SPRING -1.0 - SHELL_CHARGE 0.0 - CORE_CHARGE 0.0 - &END SHELL - @ENDIF - @IF 0 - &SHELL Cl - SPRING -1.0 - SHELL_CHARGE 0.0 - CORE_CHARGE 0.0 - &END SHELL - @ENDIF - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - &END EWALD + &FORCEFIELD + &SPLINE + EMAX_ACCURACY 1.0 + EMAX_SPLINE 1.0 + EPS_SPLINE 1.0E-7 + RCUT_NB 12.00 + &END SPLINE + &NONBONDED + &LENNARD-JONES + ATOMS Na Na + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Na Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Cl Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &END NONBONDED + &CHARGE + ATOM Na + CHARGE -1.0 + &END CHARGE + &CHARGE + ATOM Cl + CHARGE 1.0 + &END CHARGE +@IF 0 + &SHELL Na + CORE_CHARGE 0.0 + SHELL_CHARGE 0.0 + SPRING -1.0 + &END SHELL +@ENDIF +@IF 0 + &SHELL Cl + CORE_CHARGE 0.0 + SHELL_CHARGE 0.0 + SPRING -1.0 + &END SHELL +@ENDIF + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + EWALD_TYPE NONE + &END EWALD &END POISSON &END MM - &SUBSYS - &CELL - ABC 14.0 14.0 14.0 - PERIODIC NONE - &END CELL - &KIND Na - MM_RADIUS 0.000000000000000 - &END KIND - &KIND Cl - MM_RADIUS 0.000000000000000 - &END KIND - &COORD - Na 0.0 0.0 0.0 - Cl 0.0 0.0 2.1167088332 - &END COORD - &CORE_COORD - @IF 0 - Na 0.0 0.0 0.0 1 - @ENDIF - @IF 0 - Cl 0.0 0.0 2.1167088332 2 - @ENDIF - &END CORE_COORD - &SHELL_COORD - @IF 0 - Na 0.0 0.0 0.0 1 - @ENDIF - @IF 0 - Cl 0.0 0.0 2.1167088332 2 - @ENDIF - &END SHELL_COORD - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 14.0 14.0 14.0 + PERIODIC NONE + &END CELL + &COORD + Na 0.0 0.0 0.0 + Cl 0.0 0.0 2.1167088332 + &END COORD + &CORE_COORD +@IF 0 + NA 0.0 0.0 0.0 1 +@ENDIF +@IF 0 + CL 0.0 0.0 2.1167088332 2 +@ENDIF + &END CORE_COORD + &KIND Na + MM_RADIUS 0.000000000000000 + &END KIND + &KIND Cl + MM_RADIUS 0.000000000000000 + &END KIND + &SHELL_COORD +@IF 0 + NA 0.0 0.0 0.0 1 +@ENDIF +@IF 0 + CL 0.0 0.0 2.1167088332 2 +@ENDIF + &END SHELL_COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-gauss/pnt-pntcs.inp b/tests/Fist/regtest-gauss/pnt-pntcs.inp index fb4b9c447d..b87f6efa60 100644 --- a/tests/Fist/regtest-gauss/pnt-pntcs.inp +++ b/tests/Fist/regtest-gauss/pnt-pntcs.inp @@ -1,97 +1,98 @@ # The energy should be about -0.206820109185 Hartree. &GLOBAL - PROJECT pnt-pntcs PRINT_LEVEL MEDIUM + PROJECT pnt-pntcs RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 1.0 - RCUT_NB 12.00 - EMAX_ACCURACY 1.0 - EPS_SPLINE 1.0E-7 - &END SPLINE - &NONBONDED - &LENNARD-JONES - ATOMS Na Na - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Na Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Cl Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &END NONBONDED - &CHARGE - ATOM Na - CHARGE -1.0 - &END CHARGE - &CHARGE - ATOM Cl - CHARGE 1.0 - &END CHARGE - @IF 0 - &SHELL Na - SPRING -1.0 - SHELL_CHARGE 0.0 - CORE_CHARGE 0.0 - &END SHELL - @ENDIF - @IF 1 - &SHELL Cl - SPRING 0.1 - SHELL_CHARGE -0.5 - CORE_CHARGE 1.5 - &END SHELL - @ENDIF - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - &END EWALD + &FORCEFIELD + &SPLINE + EMAX_ACCURACY 1.0 + EMAX_SPLINE 1.0 + EPS_SPLINE 1.0E-7 + RCUT_NB 12.00 + &END SPLINE + &NONBONDED + &LENNARD-JONES + ATOMS Na Na + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Na Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Cl Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &END NONBONDED + &CHARGE + ATOM Na + CHARGE -1.0 + &END CHARGE + &CHARGE + ATOM Cl + CHARGE 1.0 + &END CHARGE +@IF 0 + &SHELL Na + CORE_CHARGE 0.0 + SHELL_CHARGE 0.0 + SPRING -1.0 + &END SHELL +@ENDIF +@IF 1 + &SHELL Cl + CORE_CHARGE 1.5 + SHELL_CHARGE -0.5 + SPRING 0.1 + &END SHELL +@ENDIF + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + EWALD_TYPE NONE + &END EWALD &END POISSON &END MM - &SUBSYS - &CELL - ABC 14.0 14.0 14.0 - PERIODIC NONE - &END CELL - &KIND Na - MM_RADIUS 0.000000000000000 - &END KIND - &KIND Cl - MM_RADIUS 0.000000000000000 - &END KIND - &COORD - Na 0.0 0.0 0.0 - Cl 0.0 0.0 2.1167088332 - &END COORD - &CORE_COORD - @IF 0 - Na 0.0 0.0 0.0 1 - @ENDIF - @IF 1 - Cl 0.0 0.0 2.1167088332 2 - @ENDIF - &END CORE_COORD - &SHELL_COORD - @IF 0 - Na 0.0 0.0 0.0 1 - @ENDIF - @IF 1 - Cl 0.0 0.05291772083 2.14316769361 2 - @ENDIF - &END SHELL_COORD - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 14.0 14.0 14.0 + PERIODIC NONE + &END CELL + &COORD + Na 0.0 0.0 0.0 + Cl 0.0 0.0 2.1167088332 + &END COORD + &CORE_COORD +@IF 0 + NA 0.0 0.0 0.0 1 +@ENDIF +@IF 1 + CL 0.0 0.0 2.1167088332 2 +@ENDIF + &END CORE_COORD + &KIND Na + MM_RADIUS 0.000000000000000 + &END KIND + &KIND Cl + MM_RADIUS 0.000000000000000 + &END KIND + &SHELL_COORD +@IF 0 + NA 0.0 0.0 0.0 1 +@ENDIF +@IF 1 + CL 0.0 0.05291772083 2.14316769361 2 +@ENDIF + &END SHELL_COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-gauss/pntcs-gsscs.inp b/tests/Fist/regtest-gauss/pntcs-gsscs.inp index d5c327c518..01b2286d4b 100644 --- a/tests/Fist/regtest-gauss/pntcs-gsscs.inp +++ b/tests/Fist/regtest-gauss/pntcs-gsscs.inp @@ -1,97 +1,98 @@ # The energy should be about -0.206348926794 Hartree. &GLOBAL - PROJECT pntcs-gsscs PRINT_LEVEL MEDIUM + PROJECT pntcs-gsscs RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 1.0 - RCUT_NB 12.00 - EMAX_ACCURACY 1.0 - EPS_SPLINE 1.0E-7 - &END SPLINE - &NONBONDED - &LENNARD-JONES - ATOMS Na Na - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Na Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Cl Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &END NONBONDED - &CHARGE - ATOM Na - CHARGE -1.0 - &END CHARGE - &CHARGE - ATOM Cl - CHARGE 1.0 - &END CHARGE - @IF 1 - &SHELL Na - SPRING 0.3 - SHELL_CHARGE -1.5 - CORE_CHARGE 0.5 - &END SHELL - @ENDIF - @IF 1 - &SHELL Cl - SPRING 0.1 - SHELL_CHARGE -0.5 - CORE_CHARGE 1.5 - &END SHELL - @ENDIF - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - &END EWALD + &FORCEFIELD + &SPLINE + EMAX_ACCURACY 1.0 + EMAX_SPLINE 1.0 + EPS_SPLINE 1.0E-7 + RCUT_NB 12.00 + &END SPLINE + &NONBONDED + &LENNARD-JONES + ATOMS Na Na + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Na Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Cl Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &END NONBONDED + &CHARGE + ATOM Na + CHARGE -1.0 + &END CHARGE + &CHARGE + ATOM Cl + CHARGE 1.0 + &END CHARGE +@IF 1 + &SHELL Na + CORE_CHARGE 0.5 + SHELL_CHARGE -1.5 + SPRING 0.3 + &END SHELL +@ENDIF +@IF 1 + &SHELL Cl + CORE_CHARGE 1.5 + SHELL_CHARGE -0.5 + SPRING 0.1 + &END SHELL +@ENDIF + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + EWALD_TYPE NONE + &END EWALD &END POISSON &END MM - &SUBSYS - &CELL - ABC 14.0 14.0 14.0 - PERIODIC NONE - &END CELL - &KIND Na - MM_RADIUS 0.000000000000000 - &END KIND - &KIND Cl - MM_RADIUS 1.122554377314889 - &END KIND - &COORD - Na 0.0 0.0 0.0 - Cl 0.0 0.0 2.1167088332 - &END COORD - &CORE_COORD - @IF 1 - Na 0.0 0.0 0.0 1 - @ENDIF - @IF 1 - Cl 0.0 0.0 2.1167088332 2 - @ENDIF - &END CORE_COORD - &SHELL_COORD - @IF 1 - Na 0.0 0.05291772083 -0.026458860415 1 - @ENDIF - @IF 1 - Cl 0.0 0.05291772083 2.14316769361 2 - @ENDIF - &END SHELL_COORD - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 14.0 14.0 14.0 + PERIODIC NONE + &END CELL + &COORD + Na 0.0 0.0 0.0 + Cl 0.0 0.0 2.1167088332 + &END COORD + &CORE_COORD +@IF 1 + NA 0.0 0.0 0.0 1 +@ENDIF +@IF 1 + CL 0.0 0.0 2.1167088332 2 +@ENDIF + &END CORE_COORD + &KIND Na + MM_RADIUS 0.000000000000000 + &END KIND + &KIND Cl + MM_RADIUS 1.122554377314889 + &END KIND + &SHELL_COORD +@IF 1 + NA 0.0 0.05291772083 -0.026458860415 1 +@ENDIF +@IF 1 + CL 0.0 0.05291772083 2.14316769361 2 +@ENDIF + &END SHELL_COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-gauss/pntcs-pntcs.inp b/tests/Fist/regtest-gauss/pntcs-pntcs.inp index 968d59e633..dfdfa5f322 100644 --- a/tests/Fist/regtest-gauss/pntcs-pntcs.inp +++ b/tests/Fist/regtest-gauss/pntcs-pntcs.inp @@ -1,97 +1,98 @@ # The energy should be about -0.20257093901 Hartree. &GLOBAL - PROJECT pntcs-pntcs PRINT_LEVEL MEDIUM + PROJECT pntcs-pntcs RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 1.0 - RCUT_NB 12.00 - EMAX_ACCURACY 1.0 - EPS_SPLINE 1.0E-7 - &END SPLINE - &NONBONDED - &LENNARD-JONES - ATOMS Na Na - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Na Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Cl Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &END NONBONDED - &CHARGE - ATOM Na - CHARGE -1.0 - &END CHARGE - &CHARGE - ATOM Cl - CHARGE 1.0 - &END CHARGE - @IF 1 - &SHELL Na - SPRING 0.0 - SHELL_CHARGE -1.5 - CORE_CHARGE 0.5 - &END SHELL - @ENDIF - @IF 1 - &SHELL Cl - SPRING 0.0 - SHELL_CHARGE -0.5 - CORE_CHARGE 1.5 - &END SHELL - @ENDIF - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE NONE - &END EWALD + &FORCEFIELD + &SPLINE + EMAX_ACCURACY 1.0 + EMAX_SPLINE 1.0 + EPS_SPLINE 1.0E-7 + RCUT_NB 12.00 + &END SPLINE + &NONBONDED + &LENNARD-JONES + ATOMS Na Na + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Na Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Cl Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &END NONBONDED + &CHARGE + ATOM Na + CHARGE -1.0 + &END CHARGE + &CHARGE + ATOM Cl + CHARGE 1.0 + &END CHARGE +@IF 1 + &SHELL Na + CORE_CHARGE 0.5 + SHELL_CHARGE -1.5 + SPRING 0.0 + &END SHELL +@ENDIF +@IF 1 + &SHELL Cl + CORE_CHARGE 1.5 + SHELL_CHARGE -0.5 + SPRING 0.0 + &END SHELL +@ENDIF + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + EWALD_TYPE NONE + &END EWALD &END POISSON &END MM - &SUBSYS - &CELL - ABC 14.0 14.0 14.0 - PERIODIC NONE - &END CELL - &KIND Na - MM_RADIUS 0.000000000000000 - &END KIND - &KIND Cl - MM_RADIUS 0.000000000000000 - &END KIND - &COORD - Na 0.0 0.0 0.0 - Cl 0.0 0.0 2.1167088332 - &END COORD - &CORE_COORD - @IF 1 - Na 0.0 0.0 0.0 1 - @ENDIF - @IF 1 - Cl 0.0 0.0 2.1167088332 2 - @ENDIF - &END CORE_COORD - &SHELL_COORD - @IF 1 - Na 0.0 0.05291772083 -0.026458860415 1 - @ENDIF - @IF 1 - Cl 0.0 0.05291772083 2.14316769361 2 - @ENDIF - &END SHELL_COORD - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 14.0 14.0 14.0 + PERIODIC NONE + &END CELL + &COORD + Na 0.0 0.0 0.0 + Cl 0.0 0.0 2.1167088332 + &END COORD + &CORE_COORD +@IF 1 + NA 0.0 0.0 0.0 1 +@ENDIF +@IF 1 + CL 0.0 0.0 2.1167088332 2 +@ENDIF + &END CORE_COORD + &KIND Na + MM_RADIUS 0.000000000000000 + &END KIND + &KIND Cl + MM_RADIUS 0.000000000000000 + &END KIND + &SHELL_COORD +@IF 1 + NA 0.0 0.05291772083 -0.026458860415 1 +@ENDIF +@IF 1 + CL 0.0 0.05291772083 2.14316769361 2 +@ENDIF + &END SHELL_COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-nequip/NequIP_water.inp b/tests/Fist/regtest-nequip/NequIP_water.inp index da53b14364..f0e6a0e51b 100644 --- a/tests/Fist/regtest-nequip/NequIP_water.inp +++ b/tests/Fist/regtest-nequip/NequIP_water.inp @@ -2,24 +2,21 @@ PROJECT water RUN_TYPE ENERGY_FORCE &PRINT DEBUG - &END + &END PRINT &END GLOBAL + &FORCE_EVAL - &PRINT - &FORCES - &END - &END METHOD FIST &MM &FORCEFIELD &NONBONDED - &NEQUIP - ATOMS H O - PARM_FILE_NAME NequIP/water.pth - UNIT_COORDS angstrom - UNIT_ENERGY eV - UNIT_FORCES eV*angstrom^-1 - &END NEQUIP + &NEQUIP + ATOMS H O + PARM_FILE_NAME NequIP/water.pth + UNIT_COORDS angstrom + UNIT_ENERGY eV + UNIT_FORCES eV*angstrom^-1 + &END NEQUIP &END NONBONDED &END FORCEFIELD &POISSON @@ -28,19 +25,23 @@ &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 9.85 9.85 9.85 -# MULTIPLE_UNIT_CELL 4 4 4 + # MULTIPLE_UNIT_CELL 4 4 4 &END CELL -# coordinates must be ordered by atomic number + # coordinates must be ordered by atomic number &COORD -H 42.886169670000001 -0.055681660000000001 38.329161120000002 -H 34.202588720000001 -0.6185484 37.365568080000003 -O 43.209908720000001 -0.062845650000000003 47.25931559 + H 42.886169670000001 -0.055681660000000001 38.329161120000002 + H 34.202588720000001 -0.6185484 37.365568080000003 + O 43.209908720000001 -0.062845650000000003 47.25931559 &END COORD - &TOPOLOGY -# MULTIPLE_UNIT_CELL 4 4 4 - &END + &TOPOLOGY + # MULTIPLE_UNIT_CELL 4 4 4 + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-nequip/NequIP_water_double.inp b/tests/Fist/regtest-nequip/NequIP_water_double.inp index 686c60511c..7e27a0e33f 100644 --- a/tests/Fist/regtest-nequip/NequIP_water_double.inp +++ b/tests/Fist/regtest-nequip/NequIP_water_double.inp @@ -2,22 +2,33 @@ PROJECT water RUN_TYPE MD &END GLOBAL + +&MOTION + &MD + ENSEMBLE NVT + STEPS 0 + TEMPERATURE 300 + TIMESTEP 0.5 + &THERMOSTAT + &CSVR + TIMECON 10 + &END CSVR + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL - &PRINT - &FORCES - &END - &END METHOD FIST &MM &FORCEFIELD &NONBONDED - &NEQUIP - ATOMS H O - PARM_FILE_NAME NequIP/water-double.pth - UNIT_COORDS angstrom - UNIT_ENERGY eV - UNIT_FORCES eV*angstrom^-1 - &END NEQUIP + &NEQUIP + ATOMS H O + PARM_FILE_NAME NequIP/water-double.pth + UNIT_COORDS angstrom + UNIT_ENERGY eV + UNIT_FORCES eV*angstrom^-1 + &END NEQUIP &END NONBONDED &END FORCEFIELD &POISSON @@ -26,29 +37,20 @@ &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 9.8528 9.8528 9.8528 -# MULTIPLE_UNIT_CELL 4 4 4 + # MULTIPLE_UNIT_CELL 4 4 4 &END CELL - &TOPOLOGY -# MULTIPLE_UNIT_CELL 4 4 4 -# coordinates must be ordered by atomic number - COORD_FILE_NAME ./H2O-32.xyz + &TOPOLOGY COORD_FILE_FORMAT XYZ - &END + # MULTIPLE_UNIT_CELL 4 4 4 + # coordinates must be ordered by atomic number + COORD_FILE_NAME ./H2O-32.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 0 - TIMESTEP 0.5 - TEMPERATURE 300 - &THERMOSTAT - &CSVR - TIMECON 10 - &END CSVR - &END - &END MD -&END MOTION diff --git a/tests/Fist/regtest-opt/cell_opt_bfgs_geo_opt_bfgs.inp b/tests/Fist/regtest-opt/cell_opt_bfgs_geo_opt_bfgs.inp index e503e0bad2..c31d498311 100644 --- a/tests/Fist/regtest-opt/cell_opt_bfgs_geo_opt_bfgs.inp +++ b/tests/Fist/regtest-opt/cell_opt_bfgs_geo_opt_bfgs.inp @@ -1,213 +1,213 @@ &GLOBAL - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - PROJECT cell_opt_bfgs_geo_opt_bfgs - RUN_TYPE cell_opt - WALLTIME 600 + FLUSH_SHOULD_FLUSH + PRINT_LEVEL low + PROJECT cell_opt_bfgs_geo_opt_bfgs + RUN_TYPE cell_opt + WALLTIME 600 &END GLOBAL &MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 0.0 - KEEP_ANGLES no - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER BFGS - PRESSURE_TOLERANCE [bar] 1.0 - RMS_DR 0.0003 - RMS_FORCE 0.00003 - TYPE geo_opt - &BFGS - USE_MODEL_HESSIAN no - &END BFGS + &CELL_OPT + EXTERNAL_PRESSURE [bar] 0.0 + KEEP_ANGLES no + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER BFGS + PRESSURE_TOLERANCE [bar] 1.0 + RMS_DR 0.0003 + RMS_FORCE 0.00003 + TYPE geo_opt + &BFGS + USE_MODEL_HESSIAN no + &END BFGS + &PRINT + &CELL + &EACH + GEO_OPT 1 + MD 1 + &END EACH + &END CELL + &END PRINT + &END CELL_OPT + &GEO_OPT + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER BFGS + RMS_DR 0.0003 + RMS_FORCE 0.00003 + &BFGS + USE_MODEL_HESSIAN yes + &RESTART off + &END RESTART + &END BFGS + &END GEO_OPT &PRINT - &CELL - &EACH - GEO_OPT 1 - MD 1 - &END EACH - &END CELL + &CELL off + &EACH + MD 1 + &END EACH + &END CELL + &RESTART off + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 10 + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRESS + &EACH + GEO_OPT 0 + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + GEO_OPT 0 + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES off + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &END CELL_OPT - &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 200 - MAX_DR 0.001 - RMS_DR 0.0003 - MAX_FORCE 0.0001 - RMS_FORCE 0.00003 - &BFGS - USE_MODEL_HESSIAN yes - &RESTART off - &END RESTART - &END BFGS - &END GEO_OPT - &PRINT - &CELL off - &EACH - MD 1 - &END EACH - &END CELL - &RESTART off - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 10 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS - &EACH - GEO_OPT 0 - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - GEO_OPT 0 - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM Cr - CHARGE +3.0 - &END CHARGE - &CHARGE - ATOM O - CHARGE -2.0 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 10.4 - &END BUCK4RANGES - &WILLIAMS - ATOMS O Cr - A [eV] 1204.18 - B [angstrom^-1] 1/0.3165 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS Cr Cr - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 32 32 32 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM Cr + CHARGE +3.0 + &END CHARGE + &CHARGE + ATOM O + CHARGE -2.0 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 11272.6 + ATOMS O O + B [angstrom^-1] 1/0.1363 + C [eV*angstrom^6] 134.0 + R1 [angstrom] 1.2 + R2 [angstrom] 2.1 + R3 [angstrom] 2.6 + RCUT [angstrom] 10.4 + &END BUCK4RANGES + &WILLIAMS + A [eV] 1204.18 + ATOMS O Cr + B [angstrom^-1] 1/0.3165 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS Cr Cr + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 32 32 32 + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO OFF + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM &PRINT - &FF_INFO OFF - SPLINE_DATA - SPLINE_INFO - &END FF_INFO + &FORCES off + &END FORCES + &GRID_INFORMATION + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + GEO_OPT 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + GEO_OPT 1 + &END EACH + &END STRESS_TENSOR &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 4.95100000 0.00000000 0.00000000 - B 2.47550000 4.28769177 0.00000000 - C 0.00000000 0.00000000 13.56560000 - &END CELL - &COORD - SCALED - Cr 0.000000 0.000000 0.152340 Cr2O3 1 - Cr 0.000000 0.000000 0.347660 Cr2O3 1 - Cr 0.000000 0.000000 0.652340 Cr2O3 1 - Cr 0.000000 0.000000 0.847660 Cr2O3 1 - Cr 0.333333 0.333333 0.014327 Cr2O3 1 - Cr 0.333333 0.333333 0.319007 Cr2O3 1 - Cr 0.333333 0.333333 0.514327 Cr2O3 1 - Cr 0.333333 0.333333 0.819007 Cr2O3 1 - Cr 0.666667 0.666667 0.180993 Cr2O3 1 - Cr 0.666667 0.666667 0.485673 Cr2O3 1 - Cr 0.666667 0.666667 0.680993 Cr2O3 1 - Cr 0.666667 0.666667 0.985673 Cr2O3 1 - O 0.305100 0.000000 0.083333 Cr2O3 1 - O 0.000000 0.694900 0.083333 Cr2O3 1 - O 0.694900 0.305100 0.083333 Cr2O3 1 - O 0.000000 0.305100 0.250000 Cr2O3 1 - O 0.694900 0.000000 0.250000 Cr2O3 1 - O 0.305100 0.694900 0.250000 Cr2O3 1 - O 0.305100 0.000000 0.416667 Cr2O3 1 - O 0.000000 0.694900 0.416667 Cr2O3 1 - O 0.694900 0.305100 0.416667 Cr2O3 1 - O 0.000000 0.305100 0.583333 Cr2O3 1 - O 0.694900 0.000000 0.583333 Cr2O3 1 - O 0.305100 0.694900 0.583333 Cr2O3 1 - O 0.305100 0.000000 0.750000 Cr2O3 1 - O 0.000000 0.694900 0.750000 Cr2O3 1 - O 0.694900 0.305100 0.750000 Cr2O3 1 - O 0.000000 0.305100 0.916667 Cr2O3 1 - O 0.694900 0.000000 0.916667 Cr2O3 1 - O 0.305100 0.694900 0.916667 Cr2O3 1 - &END COORD - &PRINT - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES OFF - &END MOLECULES - &SYMMETRY - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY off - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + A 4.95100000 0.00000000 0.00000000 + B 2.47550000 4.28769177 0.00000000 + C 0.00000000 0.00000000 13.56560000 + &END CELL + &COORD + SCALED + Cr 0.000000 0.000000 0.152340 Cr2O3 1 + Cr 0.000000 0.000000 0.347660 Cr2O3 1 + Cr 0.000000 0.000000 0.652340 Cr2O3 1 + Cr 0.000000 0.000000 0.847660 Cr2O3 1 + Cr 0.333333 0.333333 0.014327 Cr2O3 1 + Cr 0.333333 0.333333 0.319007 Cr2O3 1 + Cr 0.333333 0.333333 0.514327 Cr2O3 1 + Cr 0.333333 0.333333 0.819007 Cr2O3 1 + Cr 0.666667 0.666667 0.180993 Cr2O3 1 + Cr 0.666667 0.666667 0.485673 Cr2O3 1 + Cr 0.666667 0.666667 0.680993 Cr2O3 1 + Cr 0.666667 0.666667 0.985673 Cr2O3 1 + O 0.305100 0.000000 0.083333 Cr2O3 1 + O 0.000000 0.694900 0.083333 Cr2O3 1 + O 0.694900 0.305100 0.083333 Cr2O3 1 + O 0.000000 0.305100 0.250000 Cr2O3 1 + O 0.694900 0.000000 0.250000 Cr2O3 1 + O 0.305100 0.694900 0.250000 Cr2O3 1 + O 0.305100 0.000000 0.416667 Cr2O3 1 + O 0.000000 0.694900 0.416667 Cr2O3 1 + O 0.694900 0.305100 0.416667 Cr2O3 1 + O 0.000000 0.305100 0.583333 Cr2O3 1 + O 0.694900 0.000000 0.583333 Cr2O3 1 + O 0.305100 0.694900 0.583333 Cr2O3 1 + O 0.305100 0.000000 0.750000 Cr2O3 1 + O 0.000000 0.694900 0.750000 Cr2O3 1 + O 0.694900 0.305100 0.750000 Cr2O3 1 + O 0.000000 0.305100 0.916667 Cr2O3 1 + O 0.694900 0.000000 0.916667 Cr2O3 1 + O 0.305100 0.694900 0.916667 Cr2O3 1 + &END COORD + &PRINT + &CELL + &END CELL + &KINDS + &END KINDS + &MOLECULES OFF + &END MOLECULES + &SYMMETRY + &END SYMMETRY + &END PRINT + &TOPOLOGY + CONNECTIVITY off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cell_opt_bfgs_geo_opt_lbfgs.inp b/tests/Fist/regtest-opt/cell_opt_bfgs_geo_opt_lbfgs.inp index 6267ed5db4..77441861d1 100644 --- a/tests/Fist/regtest-opt/cell_opt_bfgs_geo_opt_lbfgs.inp +++ b/tests/Fist/regtest-opt/cell_opt_bfgs_geo_opt_lbfgs.inp @@ -1,212 +1,212 @@ &GLOBAL - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - PROJECT cell_opt_bfgs_geo_opt_lbfgs - RUN_TYPE cell_opt - WALLTIME 600 + FLUSH_SHOULD_FLUSH + PRINT_LEVEL low + PROJECT cell_opt_bfgs_geo_opt_lbfgs + RUN_TYPE cell_opt + WALLTIME 600 &END GLOBAL &MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 0.0 - KEEP_ANGLES no - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER BFGS - PRESSURE_TOLERANCE [bar] 1.0 - RMS_DR 0.0003 - RMS_FORCE 0.00003 - TYPE geo_opt - &BFGS - USE_MODEL_HESSIAN no - USE_RAT_FUN_OPT no - &END BFGS + &CELL_OPT + EXTERNAL_PRESSURE [bar] 0.0 + KEEP_ANGLES no + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER BFGS + PRESSURE_TOLERANCE [bar] 1.0 + RMS_DR 0.0003 + RMS_FORCE 0.00003 + TYPE geo_opt + &BFGS + USE_MODEL_HESSIAN no + USE_RAT_FUN_OPT no + &END BFGS + &PRINT + &CELL + &EACH + GEO_OPT 1 + MD 1 + &END EACH + &END CELL + &END PRINT + &END CELL_OPT + &GEO_OPT + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER LBFGS + RMS_DR 0.0003 + RMS_FORCE 0.00003 + &LBFGS + MAX_H_RANK 30 + &END LBFGS + &END GEO_OPT &PRINT - &CELL - &EACH - GEO_OPT 1 - MD 1 - &END EACH - &END CELL + &CELL off + &EACH + MD 1 + &END EACH + &END CELL + &RESTART off + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 10 + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRESS + &EACH + GEO_OPT 0 + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + GEO_OPT 0 + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES off + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &END CELL_OPT - &GEO_OPT - OPTIMIZER LBFGS - MAX_ITER 200 - MAX_DR 0.001 - RMS_DR 0.0003 - MAX_FORCE 0.0001 - RMS_FORCE 0.00003 - &LBFGS - MAX_H_RANK 30 - &END LBFGS - &END GEO_OPT - &PRINT - &CELL off - &EACH - MD 1 - &END EACH - &END CELL - &RESTART off - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 10 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS - &EACH - GEO_OPT 0 - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - GEO_OPT 0 - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM Cr - CHARGE +3.0 - &END CHARGE - &CHARGE - ATOM O - CHARGE -2.0 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 10.4 - &END BUCK4RANGES - &WILLIAMS - ATOMS O Cr - A [eV] 1204.18 - B [angstrom^-1] 1/0.3165 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS Cr Cr - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 32 32 32 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM Cr + CHARGE +3.0 + &END CHARGE + &CHARGE + ATOM O + CHARGE -2.0 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 11272.6 + ATOMS O O + B [angstrom^-1] 1/0.1363 + C [eV*angstrom^6] 134.0 + R1 [angstrom] 1.2 + R2 [angstrom] 2.1 + R3 [angstrom] 2.6 + RCUT [angstrom] 10.4 + &END BUCK4RANGES + &WILLIAMS + A [eV] 1204.18 + ATOMS O Cr + B [angstrom^-1] 1/0.3165 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS Cr Cr + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 32 32 32 + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO OFF + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM &PRINT - &FF_INFO OFF - SPLINE_DATA - SPLINE_INFO - &END FF_INFO + &FORCES off + &END FORCES + &GRID_INFORMATION + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + GEO_OPT 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + GEO_OPT 1 + &END EACH + &END STRESS_TENSOR &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 4.95100000 0.00000000 0.00000000 - B 2.47550000 4.28769177 0.00000000 - C 0.00000000 0.00000000 13.56560000 - &END CELL - &COORD - SCALED - Cr 0.000000 0.000000 0.152340 Cr2O3 1 - Cr 0.000000 0.000000 0.347660 Cr2O3 1 - Cr 0.000000 0.000000 0.652340 Cr2O3 1 - Cr 0.000000 0.000000 0.847660 Cr2O3 1 - Cr 0.333333 0.333333 0.014327 Cr2O3 1 - Cr 0.333333 0.333333 0.319007 Cr2O3 1 - Cr 0.333333 0.333333 0.514327 Cr2O3 1 - Cr 0.333333 0.333333 0.819007 Cr2O3 1 - Cr 0.666667 0.666667 0.180993 Cr2O3 1 - Cr 0.666667 0.666667 0.485673 Cr2O3 1 - Cr 0.666667 0.666667 0.680993 Cr2O3 1 - Cr 0.666667 0.666667 0.985673 Cr2O3 1 - O 0.305100 0.000000 0.083333 Cr2O3 1 - O 0.000000 0.694900 0.083333 Cr2O3 1 - O 0.694900 0.305100 0.083333 Cr2O3 1 - O 0.000000 0.305100 0.250000 Cr2O3 1 - O 0.694900 0.000000 0.250000 Cr2O3 1 - O 0.305100 0.694900 0.250000 Cr2O3 1 - O 0.305100 0.000000 0.416667 Cr2O3 1 - O 0.000000 0.694900 0.416667 Cr2O3 1 - O 0.694900 0.305100 0.416667 Cr2O3 1 - O 0.000000 0.305100 0.583333 Cr2O3 1 - O 0.694900 0.000000 0.583333 Cr2O3 1 - O 0.305100 0.694900 0.583333 Cr2O3 1 - O 0.305100 0.000000 0.750000 Cr2O3 1 - O 0.000000 0.694900 0.750000 Cr2O3 1 - O 0.694900 0.305100 0.750000 Cr2O3 1 - O 0.000000 0.305100 0.916667 Cr2O3 1 - O 0.694900 0.000000 0.916667 Cr2O3 1 - O 0.305100 0.694900 0.916667 Cr2O3 1 - &END COORD - &PRINT - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES OFF - &END MOLECULES - &SYMMETRY - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY off - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + A 4.95100000 0.00000000 0.00000000 + B 2.47550000 4.28769177 0.00000000 + C 0.00000000 0.00000000 13.56560000 + &END CELL + &COORD + SCALED + Cr 0.000000 0.000000 0.152340 Cr2O3 1 + Cr 0.000000 0.000000 0.347660 Cr2O3 1 + Cr 0.000000 0.000000 0.652340 Cr2O3 1 + Cr 0.000000 0.000000 0.847660 Cr2O3 1 + Cr 0.333333 0.333333 0.014327 Cr2O3 1 + Cr 0.333333 0.333333 0.319007 Cr2O3 1 + Cr 0.333333 0.333333 0.514327 Cr2O3 1 + Cr 0.333333 0.333333 0.819007 Cr2O3 1 + Cr 0.666667 0.666667 0.180993 Cr2O3 1 + Cr 0.666667 0.666667 0.485673 Cr2O3 1 + Cr 0.666667 0.666667 0.680993 Cr2O3 1 + Cr 0.666667 0.666667 0.985673 Cr2O3 1 + O 0.305100 0.000000 0.083333 Cr2O3 1 + O 0.000000 0.694900 0.083333 Cr2O3 1 + O 0.694900 0.305100 0.083333 Cr2O3 1 + O 0.000000 0.305100 0.250000 Cr2O3 1 + O 0.694900 0.000000 0.250000 Cr2O3 1 + O 0.305100 0.694900 0.250000 Cr2O3 1 + O 0.305100 0.000000 0.416667 Cr2O3 1 + O 0.000000 0.694900 0.416667 Cr2O3 1 + O 0.694900 0.305100 0.416667 Cr2O3 1 + O 0.000000 0.305100 0.583333 Cr2O3 1 + O 0.694900 0.000000 0.583333 Cr2O3 1 + O 0.305100 0.694900 0.583333 Cr2O3 1 + O 0.305100 0.000000 0.750000 Cr2O3 1 + O 0.000000 0.694900 0.750000 Cr2O3 1 + O 0.694900 0.305100 0.750000 Cr2O3 1 + O 0.000000 0.305100 0.916667 Cr2O3 1 + O 0.694900 0.000000 0.916667 Cr2O3 1 + O 0.305100 0.694900 0.916667 Cr2O3 1 + &END COORD + &PRINT + &CELL + &END CELL + &KINDS + &END KINDS + &MOLECULES OFF + &END MOLECULES + &SYMMETRY + &END SYMMETRY + &END PRINT + &TOPOLOGY + CONNECTIVITY off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp b/tests/Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp index a0889a11ba..18372b4ff0 100644 --- a/tests/Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp +++ b/tests/Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp @@ -1,219 +1,219 @@ &GLOBAL - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - PROJECT cell_opt_cg_2pnt_geo_opt_cg_2pnt - RUN_TYPE cell_opt - WALLTIME 600 + FLUSH_SHOULD_FLUSH + PRINT_LEVEL low + PROJECT cell_opt_cg_2pnt_geo_opt_cg_2pnt + RUN_TYPE cell_opt + WALLTIME 600 &END GLOBAL &MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 0.0 - KEEP_ANGLES no - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER CG - PRESSURE_TOLERANCE [bar] 1.0 - RMS_DR 0.0003 - RMS_FORCE 0.00003 - TYPE geo_opt - &CG - &LINE_SEARCH - TYPE 2PNT - &2PNT - &END 2PNT - &END LINE_SEARCH - &END CG + &CELL_OPT + EXTERNAL_PRESSURE [bar] 0.0 + KEEP_ANGLES no + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER CG + PRESSURE_TOLERANCE [bar] 1.0 + RMS_DR 0.0003 + RMS_FORCE 0.00003 + TYPE geo_opt + &CG + &LINE_SEARCH + TYPE 2PNT + &2PNT + &END 2PNT + &END LINE_SEARCH + &END CG + &PRINT + &CELL + &EACH + GEO_OPT 1 + MD 1 + &END EACH + &END CELL + &END PRINT + &END CELL_OPT + &GEO_OPT + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER CG + RMS_DR 0.0003 + RMS_FORCE 0.00003 + &CG + &LINE_SEARCH + TYPE 2PNT + &2PNT + &END 2PNT + &END LINE_SEARCH + &END CG + &END GEO_OPT &PRINT - &CELL - &EACH - GEO_OPT 1 - MD 1 - &END EACH - &END CELL + &CELL off + &EACH + MD 1 + &END EACH + &END CELL + &RESTART off + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 10 + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRESS + &EACH + GEO_OPT 0 + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + GEO_OPT 0 + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES off + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &END CELL_OPT - &GEO_OPT - OPTIMIZER CG - MAX_ITER 200 - MAX_DR 0.001 - RMS_DR 0.0003 - MAX_FORCE 0.0001 - RMS_FORCE 0.00003 - &CG - &LINE_SEARCH - TYPE 2PNT - &2PNT - &END 2PNT - &END LINE_SEARCH - &END CG - &END GEO_OPT - &PRINT - &CELL off - &EACH - MD 1 - &END EACH - &END CELL - &RESTART off - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 10 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS - &EACH - GEO_OPT 0 - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - GEO_OPT 0 - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM Cr - CHARGE +3.0 - &END CHARGE - &CHARGE - ATOM O - CHARGE -2.0 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 10.4 - &END BUCK4RANGES - &WILLIAMS - ATOMS O Cr - A [eV] 1204.18 - B [angstrom^-1] 1/0.3165 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS Cr Cr - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 32 32 32 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM Cr + CHARGE +3.0 + &END CHARGE + &CHARGE + ATOM O + CHARGE -2.0 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 11272.6 + ATOMS O O + B [angstrom^-1] 1/0.1363 + C [eV*angstrom^6] 134.0 + R1 [angstrom] 1.2 + R2 [angstrom] 2.1 + R3 [angstrom] 2.6 + RCUT [angstrom] 10.4 + &END BUCK4RANGES + &WILLIAMS + A [eV] 1204.18 + ATOMS O Cr + B [angstrom^-1] 1/0.3165 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS Cr Cr + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 32 32 32 + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO OFF + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM &PRINT - &FF_INFO OFF - SPLINE_DATA - SPLINE_INFO - &END FF_INFO + &FORCES off + &END FORCES + &GRID_INFORMATION + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + GEO_OPT 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + GEO_OPT 1 + &END EACH + &END STRESS_TENSOR &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 4.95100000 0.00000000 0.00000000 - B 2.47550000 4.28769177 0.00000000 - C 0.00000000 0.00000000 13.56560000 - &END CELL - &COORD - SCALED - Cr 0.000000 0.000000 0.152340 Cr2O3 1 - Cr 0.000000 0.000000 0.347660 Cr2O3 1 - Cr 0.000000 0.000000 0.652340 Cr2O3 1 - Cr 0.000000 0.000000 0.847660 Cr2O3 1 - Cr 0.333333 0.333333 0.014327 Cr2O3 1 - Cr 0.333333 0.333333 0.319007 Cr2O3 1 - Cr 0.333333 0.333333 0.514327 Cr2O3 1 - Cr 0.333333 0.333333 0.819007 Cr2O3 1 - Cr 0.666667 0.666667 0.180993 Cr2O3 1 - Cr 0.666667 0.666667 0.485673 Cr2O3 1 - Cr 0.666667 0.666667 0.680993 Cr2O3 1 - Cr 0.666667 0.666667 0.985673 Cr2O3 1 - O 0.305100 0.000000 0.083333 Cr2O3 1 - O 0.000000 0.694900 0.083333 Cr2O3 1 - O 0.694900 0.305100 0.083333 Cr2O3 1 - O 0.000000 0.305100 0.250000 Cr2O3 1 - O 0.694900 0.000000 0.250000 Cr2O3 1 - O 0.305100 0.694900 0.250000 Cr2O3 1 - O 0.305100 0.000000 0.416667 Cr2O3 1 - O 0.000000 0.694900 0.416667 Cr2O3 1 - O 0.694900 0.305100 0.416667 Cr2O3 1 - O 0.000000 0.305100 0.583333 Cr2O3 1 - O 0.694900 0.000000 0.583333 Cr2O3 1 - O 0.305100 0.694900 0.583333 Cr2O3 1 - O 0.305100 0.000000 0.750000 Cr2O3 1 - O 0.000000 0.694900 0.750000 Cr2O3 1 - O 0.694900 0.305100 0.750000 Cr2O3 1 - O 0.000000 0.305100 0.916667 Cr2O3 1 - O 0.694900 0.000000 0.916667 Cr2O3 1 - O 0.305100 0.694900 0.916667 Cr2O3 1 - &END COORD - &PRINT - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES OFF - &END MOLECULES - &SYMMETRY - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY off - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + A 4.95100000 0.00000000 0.00000000 + B 2.47550000 4.28769177 0.00000000 + C 0.00000000 0.00000000 13.56560000 + &END CELL + &COORD + SCALED + Cr 0.000000 0.000000 0.152340 Cr2O3 1 + Cr 0.000000 0.000000 0.347660 Cr2O3 1 + Cr 0.000000 0.000000 0.652340 Cr2O3 1 + Cr 0.000000 0.000000 0.847660 Cr2O3 1 + Cr 0.333333 0.333333 0.014327 Cr2O3 1 + Cr 0.333333 0.333333 0.319007 Cr2O3 1 + Cr 0.333333 0.333333 0.514327 Cr2O3 1 + Cr 0.333333 0.333333 0.819007 Cr2O3 1 + Cr 0.666667 0.666667 0.180993 Cr2O3 1 + Cr 0.666667 0.666667 0.485673 Cr2O3 1 + Cr 0.666667 0.666667 0.680993 Cr2O3 1 + Cr 0.666667 0.666667 0.985673 Cr2O3 1 + O 0.305100 0.000000 0.083333 Cr2O3 1 + O 0.000000 0.694900 0.083333 Cr2O3 1 + O 0.694900 0.305100 0.083333 Cr2O3 1 + O 0.000000 0.305100 0.250000 Cr2O3 1 + O 0.694900 0.000000 0.250000 Cr2O3 1 + O 0.305100 0.694900 0.250000 Cr2O3 1 + O 0.305100 0.000000 0.416667 Cr2O3 1 + O 0.000000 0.694900 0.416667 Cr2O3 1 + O 0.694900 0.305100 0.416667 Cr2O3 1 + O 0.000000 0.305100 0.583333 Cr2O3 1 + O 0.694900 0.000000 0.583333 Cr2O3 1 + O 0.305100 0.694900 0.583333 Cr2O3 1 + O 0.305100 0.000000 0.750000 Cr2O3 1 + O 0.000000 0.694900 0.750000 Cr2O3 1 + O 0.694900 0.305100 0.750000 Cr2O3 1 + O 0.000000 0.305100 0.916667 Cr2O3 1 + O 0.694900 0.000000 0.916667 Cr2O3 1 + O 0.305100 0.694900 0.916667 Cr2O3 1 + &END COORD + &PRINT + &CELL + &END CELL + &KINDS + &END KINDS + &MOLECULES OFF + &END MOLECULES + &SYMMETRY + &END SYMMETRY + &END PRINT + &TOPOLOGY + CONNECTIVITY off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_lbfgs.inp b/tests/Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_lbfgs.inp index fc71add871..b5a4f60f7e 100644 --- a/tests/Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_lbfgs.inp +++ b/tests/Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_lbfgs.inp @@ -1,215 +1,215 @@ &GLOBAL - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - PROJECT cell_opt_cg_2pnt_geo_opt_lbfgs - RUN_TYPE cell_opt - WALLTIME 600 + FLUSH_SHOULD_FLUSH + PRINT_LEVEL low + PROJECT cell_opt_cg_2pnt_geo_opt_lbfgs + RUN_TYPE cell_opt + WALLTIME 600 &END GLOBAL &MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 0.0 - KEEP_ANGLES no - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER CG - PRESSURE_TOLERANCE [bar] 1.0 - RMS_DR 0.0003 - RMS_FORCE 0.00003 - TYPE geo_opt - &CG - &LINE_SEARCH - TYPE 2PNT - &2PNT - &END 2PNT - &END LINE_SEARCH - &END CG + &CELL_OPT + EXTERNAL_PRESSURE [bar] 0.0 + KEEP_ANGLES no + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER CG + PRESSURE_TOLERANCE [bar] 1.0 + RMS_DR 0.0003 + RMS_FORCE 0.00003 + TYPE geo_opt + &CG + &LINE_SEARCH + TYPE 2PNT + &2PNT + &END 2PNT + &END LINE_SEARCH + &END CG + &PRINT + &CELL + &EACH + GEO_OPT 1 + MD 1 + &END EACH + &END CELL + &END PRINT + &END CELL_OPT + &GEO_OPT + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER LBFGS + RMS_DR 0.0003 + RMS_FORCE 0.00003 + &LBFGS + MAX_H_RANK 30 + &END LBFGS + &END GEO_OPT &PRINT - &CELL - &EACH - GEO_OPT 1 - MD 1 - &END EACH - &END CELL + &CELL off + &EACH + MD 1 + &END EACH + &END CELL + &RESTART off + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 10 + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRESS + &EACH + GEO_OPT 0 + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + GEO_OPT 0 + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES off + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &END CELL_OPT - &GEO_OPT - OPTIMIZER LBFGS - MAX_ITER 200 - MAX_DR 0.001 - RMS_DR 0.0003 - MAX_FORCE 0.0001 - RMS_FORCE 0.00003 - &LBFGS - MAX_H_RANK 30 - &END LBFGS - &END GEO_OPT - &PRINT - &CELL off - &EACH - MD 1 - &END EACH - &END CELL - &RESTART off - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 10 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS - &EACH - GEO_OPT 0 - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - GEO_OPT 0 - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM Cr - CHARGE +3.0 - &END CHARGE - &CHARGE - ATOM O - CHARGE -2.0 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 10.4 - &END BUCK4RANGES - &WILLIAMS - ATOMS O Cr - A [eV] 1204.18 - B [angstrom^-1] 1/0.3165 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS Cr Cr - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 32 32 32 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM Cr + CHARGE +3.0 + &END CHARGE + &CHARGE + ATOM O + CHARGE -2.0 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 11272.6 + ATOMS O O + B [angstrom^-1] 1/0.1363 + C [eV*angstrom^6] 134.0 + R1 [angstrom] 1.2 + R2 [angstrom] 2.1 + R3 [angstrom] 2.6 + RCUT [angstrom] 10.4 + &END BUCK4RANGES + &WILLIAMS + A [eV] 1204.18 + ATOMS O Cr + B [angstrom^-1] 1/0.3165 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS Cr Cr + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 32 32 32 + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO OFF + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM &PRINT - &FF_INFO OFF - SPLINE_DATA - SPLINE_INFO - &END FF_INFO + &FORCES off + &END FORCES + &GRID_INFORMATION + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + GEO_OPT 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + GEO_OPT 1 + &END EACH + &END STRESS_TENSOR &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 4.95100000 0.00000000 0.00000000 - B 2.47550000 4.28769177 0.00000000 - C 0.00000000 0.00000000 13.56560000 - &END CELL - &COORD - SCALED - Cr 0.000000 0.000000 0.152340 Cr2O3 1 - Cr 0.000000 0.000000 0.347660 Cr2O3 1 - Cr 0.000000 0.000000 0.652340 Cr2O3 1 - Cr 0.000000 0.000000 0.847660 Cr2O3 1 - Cr 0.333333 0.333333 0.014327 Cr2O3 1 - Cr 0.333333 0.333333 0.319007 Cr2O3 1 - Cr 0.333333 0.333333 0.514327 Cr2O3 1 - Cr 0.333333 0.333333 0.819007 Cr2O3 1 - Cr 0.666667 0.666667 0.180993 Cr2O3 1 - Cr 0.666667 0.666667 0.485673 Cr2O3 1 - Cr 0.666667 0.666667 0.680993 Cr2O3 1 - Cr 0.666667 0.666667 0.985673 Cr2O3 1 - O 0.305100 0.000000 0.083333 Cr2O3 1 - O 0.000000 0.694900 0.083333 Cr2O3 1 - O 0.694900 0.305100 0.083333 Cr2O3 1 - O 0.000000 0.305100 0.250000 Cr2O3 1 - O 0.694900 0.000000 0.250000 Cr2O3 1 - O 0.305100 0.694900 0.250000 Cr2O3 1 - O 0.305100 0.000000 0.416667 Cr2O3 1 - O 0.000000 0.694900 0.416667 Cr2O3 1 - O 0.694900 0.305100 0.416667 Cr2O3 1 - O 0.000000 0.305100 0.583333 Cr2O3 1 - O 0.694900 0.000000 0.583333 Cr2O3 1 - O 0.305100 0.694900 0.583333 Cr2O3 1 - O 0.305100 0.000000 0.750000 Cr2O3 1 - O 0.000000 0.694900 0.750000 Cr2O3 1 - O 0.694900 0.305100 0.750000 Cr2O3 1 - O 0.000000 0.305100 0.916667 Cr2O3 1 - O 0.694900 0.000000 0.916667 Cr2O3 1 - O 0.305100 0.694900 0.916667 Cr2O3 1 - &END COORD - &PRINT - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES OFF - &END MOLECULES - &SYMMETRY - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY off - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + A 4.95100000 0.00000000 0.00000000 + B 2.47550000 4.28769177 0.00000000 + C 0.00000000 0.00000000 13.56560000 + &END CELL + &COORD + SCALED + Cr 0.000000 0.000000 0.152340 Cr2O3 1 + Cr 0.000000 0.000000 0.347660 Cr2O3 1 + Cr 0.000000 0.000000 0.652340 Cr2O3 1 + Cr 0.000000 0.000000 0.847660 Cr2O3 1 + Cr 0.333333 0.333333 0.014327 Cr2O3 1 + Cr 0.333333 0.333333 0.319007 Cr2O3 1 + Cr 0.333333 0.333333 0.514327 Cr2O3 1 + Cr 0.333333 0.333333 0.819007 Cr2O3 1 + Cr 0.666667 0.666667 0.180993 Cr2O3 1 + Cr 0.666667 0.666667 0.485673 Cr2O3 1 + Cr 0.666667 0.666667 0.680993 Cr2O3 1 + Cr 0.666667 0.666667 0.985673 Cr2O3 1 + O 0.305100 0.000000 0.083333 Cr2O3 1 + O 0.000000 0.694900 0.083333 Cr2O3 1 + O 0.694900 0.305100 0.083333 Cr2O3 1 + O 0.000000 0.305100 0.250000 Cr2O3 1 + O 0.694900 0.000000 0.250000 Cr2O3 1 + O 0.305100 0.694900 0.250000 Cr2O3 1 + O 0.305100 0.000000 0.416667 Cr2O3 1 + O 0.000000 0.694900 0.416667 Cr2O3 1 + O 0.694900 0.305100 0.416667 Cr2O3 1 + O 0.000000 0.305100 0.583333 Cr2O3 1 + O 0.694900 0.000000 0.583333 Cr2O3 1 + O 0.305100 0.694900 0.583333 Cr2O3 1 + O 0.305100 0.000000 0.750000 Cr2O3 1 + O 0.000000 0.694900 0.750000 Cr2O3 1 + O 0.694900 0.305100 0.750000 Cr2O3 1 + O 0.000000 0.305100 0.916667 Cr2O3 1 + O 0.694900 0.000000 0.916667 Cr2O3 1 + O 0.305100 0.694900 0.916667 Cr2O3 1 + &END COORD + &PRINT + &CELL + &END CELL + &KINDS + &END KINDS + &MOLECULES OFF + &END MOLECULES + &SYMMETRY + &END SYMMETRY + &END PRINT + &TOPOLOGY + CONNECTIVITY off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cell_opt_constraint_none.inp b/tests/Fist/regtest-opt/cell_opt_constraint_none.inp index bb344d7309..b2036b2fe7 100644 --- a/tests/Fist/regtest-opt/cell_opt_constraint_none.inp +++ b/tests/Fist/regtest-opt/cell_opt_constraint_none.inp @@ -1,194 +1,191 @@ @SET a 5.50 @SET b ${a} @SET c ${a} - @SET na 5 @SET nb 5 @SET nc 5 - @SET ngp_a 8 @SET ngp_b 8 @SET ngp_c 8 - &GLOBAL - PROJECT cell_opt_constraint_none - PRINT_LEVEL low - RUN_TYPE cell_opt + PRINT_LEVEL low + PROJECT cell_opt_constraint_none + RUN_TYPE cell_opt &END GLOBAL &MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 1.0 - CONSTRAINT none - KEEP_ANGLES no - KEEP_SYMMETRY no - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER LBFGS - PRESSURE_TOLERANCE [bar] 1.0E6 # Disable this convergence check - RMS_DR 0.0003 - RMS_FORCE 0.00003 - TYPE direct_cell_opt - &END CELL_OPT - &PRINT - &CELL on - &EACH - MD 1 - &END EACH - &END CELL - &RESTART on - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 1000 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS off - &EACH - MD 1 - &END EACH - &END STRESS - &STRUCTURE_DATA - POSITION 1..12 - POSITION_SCALED 1..12 - &END STRUCTURE_DATA - &TRAJECTORY - FORMAT xyz - &EACH - GEO_OPT 1 - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT + &CELL_OPT + CONSTRAINT none + EXTERNAL_PRESSURE [bar] 1.0 + KEEP_ANGLES no + KEEP_SYMMETRY no + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER LBFGS + PRESSURE_TOLERANCE [bar] 1.0E6 # Disable this convergence check + RMS_DR 0.0003 + RMS_FORCE 0.00003 + TYPE direct_cell_opt + &END CELL_OPT + &PRINT + &CELL on + &EACH + MD 1 + &END EACH + &END CELL + &RESTART on + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 1000 + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRESS off + &EACH + MD 1 + &END EACH + &END STRESS + &STRUCTURE_DATA + POSITION 1..12 + POSITION_SCALED 1..12 + &END STRUCTURE_DATA + &TRAJECTORY + FORMAT xyz + &EACH + GEO_OPT 1 + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES off + &EACH + MD 1 + &END EACH + &END VELOCITIES + &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR analytical - &MM - &FORCEFIELD # Morelon - &CHARGE - ATOM U - CHARGE +3.227252 - &END CHARGE - &CHARGE - ATOM O - CHARGE -1.613626 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - # POLY1 [eV] 479.955320080974 -726.31182326300658189600 437.46708714153984869883 -130.69424768757823118006 19.32441467525360647073 -1.13054550680921504060 - # POLY2 [eV] 42.891690970163 -29.36749918557121222274 6.46231710894909716023 -0.46402483936962076198 - RCUT [angstrom] 10.4 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 566.498 - B [angstrom^-1] 1/0.42056 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX ${na}*${ngp_a} ${nb}*${ngp_b} ${nc}*${ngp_c} - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR analytical + &MM + &FORCEFIELD # Morelon + &CHARGE + ATOM U + CHARGE +3.227252 + &END CHARGE + &CHARGE + ATOM O + CHARGE -1.613626 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 11272.6 + ATOMS O O + B [angstrom^-1] 1/0.1363 + C [eV*angstrom^6] 134.0 + R1 [angstrom] 1.2 + R2 [angstrom] 2.1 + R3 [angstrom] 2.6 + # POLY1 [eV] 479.955320080974 -726.31182326300658189600 437.46708714153984869883 -130.69424768757823118006 19.32441467525360647073 -1.13054550680921504060 + # POLY2 [eV] 42.891690970163 -29.36749918557121222274 6.46231710894909716023 -0.46402483936962076198 + RCUT [angstrom] 10.4 + &END BUCK4RANGES + &WILLIAMS + A [eV] 566.498 + ATOMS O U + B [angstrom^-1] 1/0.42056 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX ${na}*${ngp_a} ${nb}*${ngp_b} ${nc}*${ngp_c} + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO off + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM &PRINT - &FF_INFO off - SPLINE_DATA - SPLINE_INFO - &END FF_INFO + &FORCES off + &END FORCES + &GRID_INFORMATION off + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + CELL_OPT 1 + GEO_OPT 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + GEO_OPT 1 + &END EACH + &END STRESS_TENSOR &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION off - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - CELL_OPT 1 - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - ABC ${a} ${b} ${c} - MULTIPLE_UNIT_CELL ${na} ${nb} ${nc} - &END CELL - &COORD - SCALED - U 0 0 0 UO2 1 - U 0 1/2 1/2 UO2 1 - U 1/2 0 1/2 UO2 1 - U 1/2 1/2 0 UO2 1 - O 1/4 1/4 1/4 UO2 1 - O 1/4 1/4 3/4 UO2 1 - O 1/4 3/4 1/4 UO2 1 - O 3/4 1/4 1/4 UO2 1 - O 1/4 3/4 3/4 UO2 1 - O 3/4 1/4 3/4 UO2 1 - O 3/4 3/4 1/4 UO2 1 - O 3/4 3/4 3/4 UO2 1 - &END COORD - &PRINT - &ATOMIC_COORDINATES on - &END ATOMIC_COORDINATES - &CELL on - &END CELL - &KINDS on - &END KINDS - &MOLECULES off - &END MOLECULES - &SYMMETRY off - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - MULTIPLE_UNIT_CELL ${na} ${nb} ${nc} - PARA_RES off - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + ABC ${a} ${b} ${c} + MULTIPLE_UNIT_CELL ${na} ${nb} ${nc} + &END CELL + &COORD + SCALED + U 0 0 0 UO2 1 + U 0 1/2 1/2 UO2 1 + U 1/2 0 1/2 UO2 1 + U 1/2 1/2 0 UO2 1 + O 1/4 1/4 1/4 UO2 1 + O 1/4 1/4 3/4 UO2 1 + O 1/4 3/4 1/4 UO2 1 + O 3/4 1/4 1/4 UO2 1 + O 1/4 3/4 3/4 UO2 1 + O 3/4 1/4 3/4 UO2 1 + O 3/4 3/4 1/4 UO2 1 + O 3/4 3/4 3/4 UO2 1 + &END COORD + &PRINT + &ATOMIC_COORDINATES on + &END ATOMIC_COORDINATES + &CELL on + &END CELL + &KINDS on + &END KINDS + &MOLECULES off + &END MOLECULES + &SYMMETRY off + &END SYMMETRY + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + MULTIPLE_UNIT_CELL ${na} ${nb} ${nc} + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cell_opt_constraint_xy.inp b/tests/Fist/regtest-opt/cell_opt_constraint_xy.inp index df851a4837..adf4db26b6 100644 --- a/tests/Fist/regtest-opt/cell_opt_constraint_xy.inp +++ b/tests/Fist/regtest-opt/cell_opt_constraint_xy.inp @@ -1,194 +1,191 @@ @SET a 5.50 @SET b ${a} @SET c ${a} - @SET na 5 @SET nb 5 @SET nc 5 - @SET ngp_a 8 @SET ngp_b 8 @SET ngp_c 8 - &GLOBAL - PROJECT cell_opt_constraint_xy - PRINT_LEVEL low - RUN_TYPE cell_opt + PRINT_LEVEL low + PROJECT cell_opt_constraint_xy + RUN_TYPE cell_opt &END GLOBAL &MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 1.0 - CONSTRAINT xy - KEEP_ANGLES no - KEEP_SYMMETRY no - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER LBFGS - PRESSURE_TOLERANCE [bar] 1.0E1 # Disable this convergence check - RMS_DR 0.0003 - RMS_FORCE 0.00003 - TYPE direct_cell_opt - &END CELL_OPT - &PRINT - &CELL on - &EACH - MD 1 - &END EACH - &END CELL - &RESTART on - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 1000 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS off - &EACH - MD 1 - &END EACH - &END STRESS - &STRUCTURE_DATA - POSITION 1..12 - POSITION_SCALED 1..12 - &END STRUCTURE_DATA - &TRAJECTORY - FORMAT xyz - &EACH - GEO_OPT 1 - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT + &CELL_OPT + CONSTRAINT xy + EXTERNAL_PRESSURE [bar] 1.0 + KEEP_ANGLES no + KEEP_SYMMETRY no + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER LBFGS + PRESSURE_TOLERANCE [bar] 1.0E1 # Disable this convergence check + RMS_DR 0.0003 + RMS_FORCE 0.00003 + TYPE direct_cell_opt + &END CELL_OPT + &PRINT + &CELL on + &EACH + MD 1 + &END EACH + &END CELL + &RESTART on + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 1000 + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRESS off + &EACH + MD 1 + &END EACH + &END STRESS + &STRUCTURE_DATA + POSITION 1..12 + POSITION_SCALED 1..12 + &END STRUCTURE_DATA + &TRAJECTORY + FORMAT xyz + &EACH + GEO_OPT 1 + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES off + &EACH + MD 1 + &END EACH + &END VELOCITIES + &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR analytical - &MM - &FORCEFIELD # Morelon - &CHARGE - ATOM U - CHARGE +3.227252 - &END CHARGE - &CHARGE - ATOM O - CHARGE -1.613626 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - # POLY1 [eV] 479.955320080974 -726.31182326300658189600 437.46708714153984869883 -130.69424768757823118006 19.32441467525360647073 -1.13054550680921504060 - # POLY2 [eV] 42.891690970163 -29.36749918557121222274 6.46231710894909716023 -0.46402483936962076198 - RCUT [angstrom] 10.4 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 566.498 - B [angstrom^-1] 1/0.42056 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX ${na}*${ngp_a} ${nb}*${ngp_b} ${nc}*${ngp_c} - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR analytical + &MM + &FORCEFIELD # Morelon + &CHARGE + ATOM U + CHARGE +3.227252 + &END CHARGE + &CHARGE + ATOM O + CHARGE -1.613626 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 11272.6 + ATOMS O O + B [angstrom^-1] 1/0.1363 + C [eV*angstrom^6] 134.0 + R1 [angstrom] 1.2 + R2 [angstrom] 2.1 + R3 [angstrom] 2.6 + # POLY1 [eV] 479.955320080974 -726.31182326300658189600 437.46708714153984869883 -130.69424768757823118006 19.32441467525360647073 -1.13054550680921504060 + # POLY2 [eV] 42.891690970163 -29.36749918557121222274 6.46231710894909716023 -0.46402483936962076198 + RCUT [angstrom] 10.4 + &END BUCK4RANGES + &WILLIAMS + A [eV] 566.498 + ATOMS O U + B [angstrom^-1] 1/0.42056 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX ${na}*${ngp_a} ${nb}*${ngp_b} ${nc}*${ngp_c} + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO off + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM &PRINT - &FF_INFO off - SPLINE_DATA - SPLINE_INFO - &END FF_INFO + &FORCES off + &END FORCES + &GRID_INFORMATION off + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + CELL_OPT 1 + GEO_OPT 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + GEO_OPT 1 + &END EACH + &END STRESS_TENSOR &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION off - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - CELL_OPT 1 - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - ABC ${a} ${b} ${c} - MULTIPLE_UNIT_CELL ${na} ${nb} ${nc} - &END CELL - &COORD - SCALED - U 0 0 0 UO2 1 - U 0 1/2 1/2 UO2 1 - U 1/2 0 1/2 UO2 1 - U 1/2 1/2 0 UO2 1 - O 1/4 1/4 1/4 UO2 1 - O 1/4 1/4 3/4 UO2 1 - O 1/4 3/4 1/4 UO2 1 - O 3/4 1/4 1/4 UO2 1 - O 1/4 3/4 3/4 UO2 1 - O 3/4 1/4 3/4 UO2 1 - O 3/4 3/4 1/4 UO2 1 - O 3/4 3/4 3/4 UO2 1 - &END COORD - &PRINT - &ATOMIC_COORDINATES on - &END ATOMIC_COORDINATES - &CELL on - &END CELL - &KINDS on - &END KINDS - &MOLECULES off - &END MOLECULES - &SYMMETRY off - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - MULTIPLE_UNIT_CELL ${na} ${nb} ${nc} - PARA_RES off - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + ABC ${a} ${b} ${c} + MULTIPLE_UNIT_CELL ${na} ${nb} ${nc} + &END CELL + &COORD + SCALED + U 0 0 0 UO2 1 + U 0 1/2 1/2 UO2 1 + U 1/2 0 1/2 UO2 1 + U 1/2 1/2 0 UO2 1 + O 1/4 1/4 1/4 UO2 1 + O 1/4 1/4 3/4 UO2 1 + O 1/4 3/4 1/4 UO2 1 + O 3/4 1/4 1/4 UO2 1 + O 1/4 3/4 3/4 UO2 1 + O 3/4 1/4 3/4 UO2 1 + O 3/4 3/4 1/4 UO2 1 + O 3/4 3/4 3/4 UO2 1 + &END COORD + &PRINT + &ATOMIC_COORDINATES on + &END ATOMIC_COORDINATES + &CELL on + &END CELL + &KINDS on + &END KINDS + &MOLECULES off + &END MOLECULES + &SYMMETRY off + &END SYMMETRY + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + MULTIPLE_UNIT_CELL ${na} ${nb} ${nc} + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cell_opt_constraint_z.inp b/tests/Fist/regtest-opt/cell_opt_constraint_z.inp index 715188fed8..e03ba3c897 100644 --- a/tests/Fist/regtest-opt/cell_opt_constraint_z.inp +++ b/tests/Fist/regtest-opt/cell_opt_constraint_z.inp @@ -1,194 +1,191 @@ @SET a 5.50 @SET b ${a} @SET c ${a} - @SET na 5 @SET nb 5 @SET nc 5 - @SET ngp_a 8 @SET ngp_b 8 @SET ngp_c 8 - &GLOBAL - PROJECT cell_opt_constraint_z - PRINT_LEVEL low - RUN_TYPE cell_opt + PRINT_LEVEL low + PROJECT cell_opt_constraint_z + RUN_TYPE cell_opt &END GLOBAL &MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 1.0 - CONSTRAINT z - KEEP_ANGLES no - KEEP_SYMMETRY no - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER LBFGS - PRESSURE_TOLERANCE [bar] 1.0E1 # Disable this convergence check - RMS_DR 0.0003 - RMS_FORCE 0.00003 - TYPE direct_cell_opt - &END CELL_OPT - &PRINT - &CELL on - &EACH - MD 1 - &END EACH - &END CELL - &RESTART on - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 1000 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS off - &EACH - MD 1 - &END EACH - &END STRESS - &STRUCTURE_DATA - POSITION 1..12 - POSITION_SCALED 1..12 - &END STRUCTURE_DATA - &TRAJECTORY - FORMAT xyz - &EACH - GEO_OPT 1 - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT + &CELL_OPT + CONSTRAINT z + EXTERNAL_PRESSURE [bar] 1.0 + KEEP_ANGLES no + KEEP_SYMMETRY no + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER LBFGS + PRESSURE_TOLERANCE [bar] 1.0E1 # Disable this convergence check + RMS_DR 0.0003 + RMS_FORCE 0.00003 + TYPE direct_cell_opt + &END CELL_OPT + &PRINT + &CELL on + &EACH + MD 1 + &END EACH + &END CELL + &RESTART on + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 1000 + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRESS off + &EACH + MD 1 + &END EACH + &END STRESS + &STRUCTURE_DATA + POSITION 1..12 + POSITION_SCALED 1..12 + &END STRUCTURE_DATA + &TRAJECTORY + FORMAT xyz + &EACH + GEO_OPT 1 + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES off + &EACH + MD 1 + &END EACH + &END VELOCITIES + &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR analytical - &MM - &FORCEFIELD # Morelon - &CHARGE - ATOM U - CHARGE +3.227252 - &END CHARGE - &CHARGE - ATOM O - CHARGE -1.613626 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - # POLY1 [eV] 479.955320080974 -726.31182326300658189600 437.46708714153984869883 -130.69424768757823118006 19.32441467525360647073 -1.13054550680921504060 - # POLY2 [eV] 42.891690970163 -29.36749918557121222274 6.46231710894909716023 -0.46402483936962076198 - RCUT [angstrom] 10.4 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 566.498 - B [angstrom^-1] 1/0.42056 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX ${na}*${ngp_a} ${nb}*${ngp_b} ${nc}*${ngp_c} - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR analytical + &MM + &FORCEFIELD # Morelon + &CHARGE + ATOM U + CHARGE +3.227252 + &END CHARGE + &CHARGE + ATOM O + CHARGE -1.613626 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 11272.6 + ATOMS O O + B [angstrom^-1] 1/0.1363 + C [eV*angstrom^6] 134.0 + R1 [angstrom] 1.2 + R2 [angstrom] 2.1 + R3 [angstrom] 2.6 + # POLY1 [eV] 479.955320080974 -726.31182326300658189600 437.46708714153984869883 -130.69424768757823118006 19.32441467525360647073 -1.13054550680921504060 + # POLY2 [eV] 42.891690970163 -29.36749918557121222274 6.46231710894909716023 -0.46402483936962076198 + RCUT [angstrom] 10.4 + &END BUCK4RANGES + &WILLIAMS + A [eV] 566.498 + ATOMS O U + B [angstrom^-1] 1/0.42056 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX ${na}*${ngp_a} ${nb}*${ngp_b} ${nc}*${ngp_c} + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO off + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM &PRINT - &FF_INFO off - SPLINE_DATA - SPLINE_INFO - &END FF_INFO + &FORCES off + &END FORCES + &GRID_INFORMATION off + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + CELL_OPT 1 + GEO_OPT 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + GEO_OPT 1 + &END EACH + &END STRESS_TENSOR &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION off - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - CELL_OPT 1 - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - ABC ${a} ${b} ${c} - MULTIPLE_UNIT_CELL ${na} ${nb} ${nc} - &END CELL - &COORD - SCALED - U 0 0 0 UO2 1 - U 0 1/2 1/2 UO2 1 - U 1/2 0 1/2 UO2 1 - U 1/2 1/2 0 UO2 1 - O 1/4 1/4 1/4 UO2 1 - O 1/4 1/4 3/4 UO2 1 - O 1/4 3/4 1/4 UO2 1 - O 3/4 1/4 1/4 UO2 1 - O 1/4 3/4 3/4 UO2 1 - O 3/4 1/4 3/4 UO2 1 - O 3/4 3/4 1/4 UO2 1 - O 3/4 3/4 3/4 UO2 1 - &END COORD - &PRINT - &ATOMIC_COORDINATES on - &END ATOMIC_COORDINATES - &CELL on - &END CELL - &KINDS on - &END KINDS - &MOLECULES off - &END MOLECULES - &SYMMETRY off - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - MULTIPLE_UNIT_CELL ${na} ${nb} ${nc} - PARA_RES off - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + ABC ${a} ${b} ${c} + MULTIPLE_UNIT_CELL ${na} ${nb} ${nc} + &END CELL + &COORD + SCALED + U 0 0 0 UO2 1 + U 0 1/2 1/2 UO2 1 + U 1/2 0 1/2 UO2 1 + U 1/2 1/2 0 UO2 1 + O 1/4 1/4 1/4 UO2 1 + O 1/4 1/4 3/4 UO2 1 + O 1/4 3/4 1/4 UO2 1 + O 3/4 1/4 1/4 UO2 1 + O 1/4 3/4 3/4 UO2 1 + O 3/4 1/4 3/4 UO2 1 + O 3/4 3/4 1/4 UO2 1 + O 3/4 3/4 3/4 UO2 1 + &END COORD + &PRINT + &ATOMIC_COORDINATES on + &END ATOMIC_COORDINATES + &CELL on + &END CELL + &KINDS on + &END KINDS + &MOLECULES off + &END MOLECULES + &SYMMETRY off + &END SYMMETRY + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + MULTIPLE_UNIT_CELL ${na} ${nb} ${nc} + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cell_opt_direct_bfgs.inp b/tests/Fist/regtest-opt/cell_opt_direct_bfgs.inp index 59ba40b81b..89855d564a 100644 --- a/tests/Fist/regtest-opt/cell_opt_direct_bfgs.inp +++ b/tests/Fist/regtest-opt/cell_opt_direct_bfgs.inp @@ -1,198 +1,198 @@ &GLOBAL - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - PROJECT cell_opt_direct_bfgs - RUN_TYPE cell_opt - WALLTIME 600 + FLUSH_SHOULD_FLUSH + PRINT_LEVEL low + PROJECT cell_opt_direct_bfgs + RUN_TYPE cell_opt + WALLTIME 600 &END GLOBAL &MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 0.0 - KEEP_ANGLES no - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER BFGS - PRESSURE_TOLERANCE [bar] 1.0 - RMS_DR 0.0003 - RMS_FORCE 0.00003 - TYPE direct_cell_opt - &BFGS - USE_MODEL_HESSIAN no - &END BFGS + &CELL_OPT + EXTERNAL_PRESSURE [bar] 0.0 + KEEP_ANGLES no + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER BFGS + PRESSURE_TOLERANCE [bar] 1.0 + RMS_DR 0.0003 + RMS_FORCE 0.00003 + TYPE direct_cell_opt + &BFGS + USE_MODEL_HESSIAN no + &END BFGS + &PRINT + &CELL + &EACH + GEO_OPT 1 + MD 1 + &END EACH + &END CELL + &END PRINT + &END CELL_OPT &PRINT - &CELL - &EACH - GEO_OPT 1 - MD 1 - &END EACH - &END CELL + &CELL off + &EACH + MD 1 + &END EACH + &END CELL + &RESTART off + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 10 + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES off + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &END CELL_OPT - &PRINT - &CELL off - &EACH - MD 1 - &END EACH - &END CELL - &RESTART off - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 10 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM Cr - CHARGE +3.0 - &END CHARGE - &CHARGE - ATOM O - CHARGE -2.0 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 10.4 - &END BUCK4RANGES - &WILLIAMS - ATOMS O Cr - A [eV] 1204.18 - B [angstrom^-1] 1/0.3165 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS Cr Cr - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 32 32 32 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM Cr + CHARGE +3.0 + &END CHARGE + &CHARGE + ATOM O + CHARGE -2.0 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 11272.6 + ATOMS O O + B [angstrom^-1] 1/0.1363 + C [eV*angstrom^6] 134.0 + R1 [angstrom] 1.2 + R2 [angstrom] 2.1 + R3 [angstrom] 2.6 + RCUT [angstrom] 10.4 + &END BUCK4RANGES + &WILLIAMS + A [eV] 1204.18 + ATOMS O Cr + B [angstrom^-1] 1/0.3165 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS Cr Cr + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 32 32 32 + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO OFF + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM &PRINT - &FF_INFO OFF - SPLINE_DATA - SPLINE_INFO - &END FF_INFO + &FORCES off + &END FORCES + &GRID_INFORMATION + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + GEO_OPT 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + GEO_OPT 1 + &END EACH + &END STRESS_TENSOR &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 4.95100000 0.00000000 0.00000000 - B 2.47550000 4.28769177 0.00000000 - C 0.00000000 0.00000000 13.56560000 - &END CELL - &COORD - SCALED - Cr 0.000000 0.000000 0.152340 Cr2O3 1 - Cr 0.000000 0.000000 0.347660 Cr2O3 1 - Cr 0.000000 0.000000 0.652340 Cr2O3 1 - Cr 0.000000 0.000000 0.847660 Cr2O3 1 - Cr 0.333333 0.333333 0.014327 Cr2O3 1 - Cr 0.333333 0.333333 0.319007 Cr2O3 1 - Cr 0.333333 0.333333 0.514327 Cr2O3 1 - Cr 0.333333 0.333333 0.819007 Cr2O3 1 - Cr 0.666667 0.666667 0.180993 Cr2O3 1 - Cr 0.666667 0.666667 0.485673 Cr2O3 1 - Cr 0.666667 0.666667 0.680993 Cr2O3 1 - Cr 0.666667 0.666667 0.985673 Cr2O3 1 - O 0.305100 0.000000 0.083333 Cr2O3 1 - O 0.000000 0.694900 0.083333 Cr2O3 1 - O 0.694900 0.305100 0.083333 Cr2O3 1 - O 0.000000 0.305100 0.250000 Cr2O3 1 - O 0.694900 0.000000 0.250000 Cr2O3 1 - O 0.305100 0.694900 0.250000 Cr2O3 1 - O 0.305100 0.000000 0.416667 Cr2O3 1 - O 0.000000 0.694900 0.416667 Cr2O3 1 - O 0.694900 0.305100 0.416667 Cr2O3 1 - O 0.000000 0.305100 0.583333 Cr2O3 1 - O 0.694900 0.000000 0.583333 Cr2O3 1 - O 0.305100 0.694900 0.583333 Cr2O3 1 - O 0.305100 0.000000 0.750000 Cr2O3 1 - O 0.000000 0.694900 0.750000 Cr2O3 1 - O 0.694900 0.305100 0.750000 Cr2O3 1 - O 0.000000 0.305100 0.916667 Cr2O3 1 - O 0.694900 0.000000 0.916667 Cr2O3 1 - O 0.305100 0.694900 0.916667 Cr2O3 1 - &END COORD - &PRINT - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES OFF - &END MOLECULES - &SYMMETRY - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY off - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + A 4.95100000 0.00000000 0.00000000 + B 2.47550000 4.28769177 0.00000000 + C 0.00000000 0.00000000 13.56560000 + &END CELL + &COORD + SCALED + Cr 0.000000 0.000000 0.152340 Cr2O3 1 + Cr 0.000000 0.000000 0.347660 Cr2O3 1 + Cr 0.000000 0.000000 0.652340 Cr2O3 1 + Cr 0.000000 0.000000 0.847660 Cr2O3 1 + Cr 0.333333 0.333333 0.014327 Cr2O3 1 + Cr 0.333333 0.333333 0.319007 Cr2O3 1 + Cr 0.333333 0.333333 0.514327 Cr2O3 1 + Cr 0.333333 0.333333 0.819007 Cr2O3 1 + Cr 0.666667 0.666667 0.180993 Cr2O3 1 + Cr 0.666667 0.666667 0.485673 Cr2O3 1 + Cr 0.666667 0.666667 0.680993 Cr2O3 1 + Cr 0.666667 0.666667 0.985673 Cr2O3 1 + O 0.305100 0.000000 0.083333 Cr2O3 1 + O 0.000000 0.694900 0.083333 Cr2O3 1 + O 0.694900 0.305100 0.083333 Cr2O3 1 + O 0.000000 0.305100 0.250000 Cr2O3 1 + O 0.694900 0.000000 0.250000 Cr2O3 1 + O 0.305100 0.694900 0.250000 Cr2O3 1 + O 0.305100 0.000000 0.416667 Cr2O3 1 + O 0.000000 0.694900 0.416667 Cr2O3 1 + O 0.694900 0.305100 0.416667 Cr2O3 1 + O 0.000000 0.305100 0.583333 Cr2O3 1 + O 0.694900 0.000000 0.583333 Cr2O3 1 + O 0.305100 0.694900 0.583333 Cr2O3 1 + O 0.305100 0.000000 0.750000 Cr2O3 1 + O 0.000000 0.694900 0.750000 Cr2O3 1 + O 0.694900 0.305100 0.750000 Cr2O3 1 + O 0.000000 0.305100 0.916667 Cr2O3 1 + O 0.694900 0.000000 0.916667 Cr2O3 1 + O 0.305100 0.694900 0.916667 Cr2O3 1 + &END COORD + &PRINT + &CELL + &END CELL + &KINDS + &END KINDS + &MOLECULES OFF + &END MOLECULES + &SYMMETRY + &END SYMMETRY + &END PRINT + &TOPOLOGY + CONNECTIVITY off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cell_opt_direct_cg_2pnt.inp b/tests/Fist/regtest-opt/cell_opt_direct_cg_2pnt.inp index 554c1fa350..8b36d13a89 100644 --- a/tests/Fist/regtest-opt/cell_opt_direct_cg_2pnt.inp +++ b/tests/Fist/regtest-opt/cell_opt_direct_cg_2pnt.inp @@ -1,202 +1,202 @@ &GLOBAL - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - PROJECT cell_opt_direct_cg_2pnt - RUN_TYPE cell_opt - WALLTIME 600 + FLUSH_SHOULD_FLUSH + PRINT_LEVEL low + PROJECT cell_opt_direct_cg_2pnt + RUN_TYPE cell_opt + WALLTIME 600 &END GLOBAL &MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 0.0 - KEEP_ANGLES no - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER CG - PRESSURE_TOLERANCE [bar] 1.0 - RMS_DR 0.0003 - RMS_FORCE 0.00003 - TYPE direct_cell_opt - &CG - &LINE_SEARCH - TYPE 2pnt - &2PNT - &END 2PNT - &END LINE_SEARCH - &END CG + &CELL_OPT + EXTERNAL_PRESSURE [bar] 0.0 + KEEP_ANGLES no + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER CG + PRESSURE_TOLERANCE [bar] 1.0 + RMS_DR 0.0003 + RMS_FORCE 0.00003 + TYPE direct_cell_opt + &CG + &LINE_SEARCH + TYPE 2pnt + &2PNT + &END 2PNT + &END LINE_SEARCH + &END CG + &PRINT + &CELL + &EACH + GEO_OPT 1 + MD 1 + &END EACH + &END CELL + &END PRINT + &END CELL_OPT &PRINT - &CELL - &EACH - GEO_OPT 1 - MD 1 - &END EACH - &END CELL + &CELL off + &EACH + MD 1 + &END EACH + &END CELL + &RESTART off + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 10 + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES off + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &END CELL_OPT - &PRINT - &CELL off - &EACH - MD 1 - &END EACH - &END CELL - &RESTART off - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 10 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM Cr - CHARGE +3.0 - &END CHARGE - &CHARGE - ATOM O - CHARGE -2.0 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 10.4 - &END BUCK4RANGES - &WILLIAMS - ATOMS O Cr - A [eV] 1204.18 - B [angstrom^-1] 1/0.3165 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS Cr Cr - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 32 32 32 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM Cr + CHARGE +3.0 + &END CHARGE + &CHARGE + ATOM O + CHARGE -2.0 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 11272.6 + ATOMS O O + B [angstrom^-1] 1/0.1363 + C [eV*angstrom^6] 134.0 + R1 [angstrom] 1.2 + R2 [angstrom] 2.1 + R3 [angstrom] 2.6 + RCUT [angstrom] 10.4 + &END BUCK4RANGES + &WILLIAMS + A [eV] 1204.18 + ATOMS O Cr + B [angstrom^-1] 1/0.3165 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS Cr Cr + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 32 32 32 + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO OFF + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM &PRINT - &FF_INFO OFF - SPLINE_DATA - SPLINE_INFO - &END FF_INFO + &FORCES off + &END FORCES + &GRID_INFORMATION + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + GEO_OPT 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + GEO_OPT 1 + &END EACH + &END STRESS_TENSOR &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 4.95100000 0.00000000 0.00000000 - B 2.47550000 4.28769177 0.00000000 - C 0.00000000 0.00000000 13.56560000 - &END CELL - &COORD - SCALED - Cr 0.000000 0.000000 0.152340 Cr2O3 1 - Cr 0.000000 0.000000 0.347660 Cr2O3 1 - Cr 0.000000 0.000000 0.652340 Cr2O3 1 - Cr 0.000000 0.000000 0.847660 Cr2O3 1 - Cr 0.333333 0.333333 0.014327 Cr2O3 1 - Cr 0.333333 0.333333 0.319007 Cr2O3 1 - Cr 0.333333 0.333333 0.514327 Cr2O3 1 - Cr 0.333333 0.333333 0.819007 Cr2O3 1 - Cr 0.666667 0.666667 0.180993 Cr2O3 1 - Cr 0.666667 0.666667 0.485673 Cr2O3 1 - Cr 0.666667 0.666667 0.680993 Cr2O3 1 - Cr 0.666667 0.666667 0.985673 Cr2O3 1 - O 0.305100 0.000000 0.083333 Cr2O3 1 - O 0.000000 0.694900 0.083333 Cr2O3 1 - O 0.694900 0.305100 0.083333 Cr2O3 1 - O 0.000000 0.305100 0.250000 Cr2O3 1 - O 0.694900 0.000000 0.250000 Cr2O3 1 - O 0.305100 0.694900 0.250000 Cr2O3 1 - O 0.305100 0.000000 0.416667 Cr2O3 1 - O 0.000000 0.694900 0.416667 Cr2O3 1 - O 0.694900 0.305100 0.416667 Cr2O3 1 - O 0.000000 0.305100 0.583333 Cr2O3 1 - O 0.694900 0.000000 0.583333 Cr2O3 1 - O 0.305100 0.694900 0.583333 Cr2O3 1 - O 0.305100 0.000000 0.750000 Cr2O3 1 - O 0.000000 0.694900 0.750000 Cr2O3 1 - O 0.694900 0.305100 0.750000 Cr2O3 1 - O 0.000000 0.305100 0.916667 Cr2O3 1 - O 0.694900 0.000000 0.916667 Cr2O3 1 - O 0.305100 0.694900 0.916667 Cr2O3 1 - &END COORD - &PRINT - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES OFF - &END MOLECULES - &SYMMETRY - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY off - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + A 4.95100000 0.00000000 0.00000000 + B 2.47550000 4.28769177 0.00000000 + C 0.00000000 0.00000000 13.56560000 + &END CELL + &COORD + SCALED + Cr 0.000000 0.000000 0.152340 Cr2O3 1 + Cr 0.000000 0.000000 0.347660 Cr2O3 1 + Cr 0.000000 0.000000 0.652340 Cr2O3 1 + Cr 0.000000 0.000000 0.847660 Cr2O3 1 + Cr 0.333333 0.333333 0.014327 Cr2O3 1 + Cr 0.333333 0.333333 0.319007 Cr2O3 1 + Cr 0.333333 0.333333 0.514327 Cr2O3 1 + Cr 0.333333 0.333333 0.819007 Cr2O3 1 + Cr 0.666667 0.666667 0.180993 Cr2O3 1 + Cr 0.666667 0.666667 0.485673 Cr2O3 1 + Cr 0.666667 0.666667 0.680993 Cr2O3 1 + Cr 0.666667 0.666667 0.985673 Cr2O3 1 + O 0.305100 0.000000 0.083333 Cr2O3 1 + O 0.000000 0.694900 0.083333 Cr2O3 1 + O 0.694900 0.305100 0.083333 Cr2O3 1 + O 0.000000 0.305100 0.250000 Cr2O3 1 + O 0.694900 0.000000 0.250000 Cr2O3 1 + O 0.305100 0.694900 0.250000 Cr2O3 1 + O 0.305100 0.000000 0.416667 Cr2O3 1 + O 0.000000 0.694900 0.416667 Cr2O3 1 + O 0.694900 0.305100 0.416667 Cr2O3 1 + O 0.000000 0.305100 0.583333 Cr2O3 1 + O 0.694900 0.000000 0.583333 Cr2O3 1 + O 0.305100 0.694900 0.583333 Cr2O3 1 + O 0.305100 0.000000 0.750000 Cr2O3 1 + O 0.000000 0.694900 0.750000 Cr2O3 1 + O 0.694900 0.305100 0.750000 Cr2O3 1 + O 0.000000 0.305100 0.916667 Cr2O3 1 + O 0.694900 0.000000 0.916667 Cr2O3 1 + O 0.305100 0.694900 0.916667 Cr2O3 1 + &END COORD + &PRINT + &CELL + &END CELL + &KINDS + &END KINDS + &MOLECULES OFF + &END MOLECULES + &SYMMETRY + &END SYMMETRY + &END PRINT + &TOPOLOGY + CONNECTIVITY off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cell_opt_direct_cg_gold.inp b/tests/Fist/regtest-opt/cell_opt_direct_cg_gold.inp index ad31f8b83c..87b16f7200 100644 --- a/tests/Fist/regtest-opt/cell_opt_direct_cg_gold.inp +++ b/tests/Fist/regtest-opt/cell_opt_direct_cg_gold.inp @@ -1,200 +1,200 @@ &GLOBAL - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - PROJECT cell_opt_direct_cg_gold - RUN_TYPE cell_opt - WALLTIME 600 + FLUSH_SHOULD_FLUSH + PRINT_LEVEL low + PROJECT cell_opt_direct_cg_gold + RUN_TYPE cell_opt + WALLTIME 600 &END GLOBAL &MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 0.0 - KEEP_ANGLES no - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER CG - PRESSURE_TOLERANCE [bar] 1.0 - RMS_DR 0.0003 - RMS_FORCE 0.00003 - TYPE direct_cell_opt - &CG - &LINE_SEARCH - TYPE gold - &END LINE_SEARCH - &END CG + &CELL_OPT + EXTERNAL_PRESSURE [bar] 0.0 + KEEP_ANGLES no + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER CG + PRESSURE_TOLERANCE [bar] 1.0 + RMS_DR 0.0003 + RMS_FORCE 0.00003 + TYPE direct_cell_opt + &CG + &LINE_SEARCH + TYPE gold + &END LINE_SEARCH + &END CG + &PRINT + &CELL + &EACH + GEO_OPT 1 + MD 1 + &END EACH + &END CELL + &END PRINT + &END CELL_OPT &PRINT - &CELL - &EACH - GEO_OPT 1 - MD 1 - &END EACH - &END CELL + &CELL off + &EACH + MD 1 + &END EACH + &END CELL + &RESTART off + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 10 + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES off + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &END CELL_OPT - &PRINT - &CELL off - &EACH - MD 1 - &END EACH - &END CELL - &RESTART off - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 10 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM Cr - CHARGE +3.0 - &END CHARGE - &CHARGE - ATOM O - CHARGE -2.0 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 10.4 - &END BUCK4RANGES - &WILLIAMS - ATOMS O Cr - A [eV] 1204.18 - B [angstrom^-1] 1/0.3165 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS Cr Cr - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 32 32 32 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM Cr + CHARGE +3.0 + &END CHARGE + &CHARGE + ATOM O + CHARGE -2.0 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 11272.6 + ATOMS O O + B [angstrom^-1] 1/0.1363 + C [eV*angstrom^6] 134.0 + R1 [angstrom] 1.2 + R2 [angstrom] 2.1 + R3 [angstrom] 2.6 + RCUT [angstrom] 10.4 + &END BUCK4RANGES + &WILLIAMS + A [eV] 1204.18 + ATOMS O Cr + B [angstrom^-1] 1/0.3165 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS Cr Cr + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 32 32 32 + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO OFF + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM &PRINT - &FF_INFO OFF - SPLINE_DATA - SPLINE_INFO - &END FF_INFO + &FORCES off + &END FORCES + &GRID_INFORMATION + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + GEO_OPT 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + GEO_OPT 1 + &END EACH + &END STRESS_TENSOR &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 4.95100000 0.00000000 0.00000000 - B 2.47550000 4.28769177 0.00000000 - C 0.00000000 0.00000000 13.56560000 - &END CELL - &COORD - SCALED - Cr 0.000000 0.000000 0.152340 Cr2O3 1 - Cr 0.000000 0.000000 0.347660 Cr2O3 1 - Cr 0.000000 0.000000 0.652340 Cr2O3 1 - Cr 0.000000 0.000000 0.847660 Cr2O3 1 - Cr 0.333333 0.333333 0.014327 Cr2O3 1 - Cr 0.333333 0.333333 0.319007 Cr2O3 1 - Cr 0.333333 0.333333 0.514327 Cr2O3 1 - Cr 0.333333 0.333333 0.819007 Cr2O3 1 - Cr 0.666667 0.666667 0.180993 Cr2O3 1 - Cr 0.666667 0.666667 0.485673 Cr2O3 1 - Cr 0.666667 0.666667 0.680993 Cr2O3 1 - Cr 0.666667 0.666667 0.985673 Cr2O3 1 - O 0.305100 0.000000 0.083333 Cr2O3 1 - O 0.000000 0.694900 0.083333 Cr2O3 1 - O 0.694900 0.305100 0.083333 Cr2O3 1 - O 0.000000 0.305100 0.250000 Cr2O3 1 - O 0.694900 0.000000 0.250000 Cr2O3 1 - O 0.305100 0.694900 0.250000 Cr2O3 1 - O 0.305100 0.000000 0.416667 Cr2O3 1 - O 0.000000 0.694900 0.416667 Cr2O3 1 - O 0.694900 0.305100 0.416667 Cr2O3 1 - O 0.000000 0.305100 0.583333 Cr2O3 1 - O 0.694900 0.000000 0.583333 Cr2O3 1 - O 0.305100 0.694900 0.583333 Cr2O3 1 - O 0.305100 0.000000 0.750000 Cr2O3 1 - O 0.000000 0.694900 0.750000 Cr2O3 1 - O 0.694900 0.305100 0.750000 Cr2O3 1 - O 0.000000 0.305100 0.916667 Cr2O3 1 - O 0.694900 0.000000 0.916667 Cr2O3 1 - O 0.305100 0.694900 0.916667 Cr2O3 1 - &END COORD - &PRINT - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES OFF - &END MOLECULES - &SYMMETRY - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY off - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + A 4.95100000 0.00000000 0.00000000 + B 2.47550000 4.28769177 0.00000000 + C 0.00000000 0.00000000 13.56560000 + &END CELL + &COORD + SCALED + Cr 0.000000 0.000000 0.152340 Cr2O3 1 + Cr 0.000000 0.000000 0.347660 Cr2O3 1 + Cr 0.000000 0.000000 0.652340 Cr2O3 1 + Cr 0.000000 0.000000 0.847660 Cr2O3 1 + Cr 0.333333 0.333333 0.014327 Cr2O3 1 + Cr 0.333333 0.333333 0.319007 Cr2O3 1 + Cr 0.333333 0.333333 0.514327 Cr2O3 1 + Cr 0.333333 0.333333 0.819007 Cr2O3 1 + Cr 0.666667 0.666667 0.180993 Cr2O3 1 + Cr 0.666667 0.666667 0.485673 Cr2O3 1 + Cr 0.666667 0.666667 0.680993 Cr2O3 1 + Cr 0.666667 0.666667 0.985673 Cr2O3 1 + O 0.305100 0.000000 0.083333 Cr2O3 1 + O 0.000000 0.694900 0.083333 Cr2O3 1 + O 0.694900 0.305100 0.083333 Cr2O3 1 + O 0.000000 0.305100 0.250000 Cr2O3 1 + O 0.694900 0.000000 0.250000 Cr2O3 1 + O 0.305100 0.694900 0.250000 Cr2O3 1 + O 0.305100 0.000000 0.416667 Cr2O3 1 + O 0.000000 0.694900 0.416667 Cr2O3 1 + O 0.694900 0.305100 0.416667 Cr2O3 1 + O 0.000000 0.305100 0.583333 Cr2O3 1 + O 0.694900 0.000000 0.583333 Cr2O3 1 + O 0.305100 0.694900 0.583333 Cr2O3 1 + O 0.305100 0.000000 0.750000 Cr2O3 1 + O 0.000000 0.694900 0.750000 Cr2O3 1 + O 0.694900 0.305100 0.750000 Cr2O3 1 + O 0.000000 0.305100 0.916667 Cr2O3 1 + O 0.694900 0.000000 0.916667 Cr2O3 1 + O 0.305100 0.694900 0.916667 Cr2O3 1 + &END COORD + &PRINT + &CELL + &END CELL + &KINDS + &END KINDS + &MOLECULES OFF + &END MOLECULES + &SYMMETRY + &END SYMMETRY + &END PRINT + &TOPOLOGY + CONNECTIVITY off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cell_opt_direct_lbfgs.inp b/tests/Fist/regtest-opt/cell_opt_direct_lbfgs.inp index 4099c0cccc..6429701d90 100644 --- a/tests/Fist/regtest-opt/cell_opt_direct_lbfgs.inp +++ b/tests/Fist/regtest-opt/cell_opt_direct_lbfgs.inp @@ -1,198 +1,198 @@ &GLOBAL - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - PROJECT cell_opt_direct_lbfgs - RUN_TYPE cell_opt - WALLTIME 600 + FLUSH_SHOULD_FLUSH + PRINT_LEVEL low + PROJECT cell_opt_direct_lbfgs + RUN_TYPE cell_opt + WALLTIME 600 &END GLOBAL &MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 0.0 - KEEP_ANGLES no - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER LBFGS - PRESSURE_TOLERANCE [bar] 1.0 - RMS_DR 0.0003 - RMS_FORCE 0.00003 - TYPE direct_cell_opt - &LBFGS - MAX_H_RANK 30 - &END LBFGS + &CELL_OPT + EXTERNAL_PRESSURE [bar] 0.0 + KEEP_ANGLES no + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER LBFGS + PRESSURE_TOLERANCE [bar] 1.0 + RMS_DR 0.0003 + RMS_FORCE 0.00003 + TYPE direct_cell_opt + &LBFGS + MAX_H_RANK 30 + &END LBFGS + &PRINT + &CELL + &EACH + GEO_OPT 1 + MD 1 + &END EACH + &END CELL + &END PRINT + &END CELL_OPT &PRINT - &CELL - &EACH - GEO_OPT 1 - MD 1 - &END EACH - &END CELL + &CELL off + &EACH + MD 1 + &END EACH + &END CELL + &RESTART off + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 10 + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES off + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &END CELL_OPT - &PRINT - &CELL off - &EACH - MD 1 - &END EACH - &END CELL - &RESTART off - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 10 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM Cr - CHARGE +3.0 - &END CHARGE - &CHARGE - ATOM O - CHARGE -2.0 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 10.4 - &END BUCK4RANGES - &WILLIAMS - ATOMS O Cr - A [eV] 1204.18 - B [angstrom^-1] 1/0.3165 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS Cr Cr - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 32 32 32 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM Cr + CHARGE +3.0 + &END CHARGE + &CHARGE + ATOM O + CHARGE -2.0 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 11272.6 + ATOMS O O + B [angstrom^-1] 1/0.1363 + C [eV*angstrom^6] 134.0 + R1 [angstrom] 1.2 + R2 [angstrom] 2.1 + R3 [angstrom] 2.6 + RCUT [angstrom] 10.4 + &END BUCK4RANGES + &WILLIAMS + A [eV] 1204.18 + ATOMS O Cr + B [angstrom^-1] 1/0.3165 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS Cr Cr + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 32 32 32 + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO OFF + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM &PRINT - &FF_INFO OFF - SPLINE_DATA - SPLINE_INFO - &END FF_INFO + &FORCES off + &END FORCES + &GRID_INFORMATION + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + GEO_OPT 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + GEO_OPT 1 + &END EACH + &END STRESS_TENSOR &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 4.95100000 0.00000000 0.00000000 - B 2.47550000 4.28769177 0.00000000 - C 0.00000000 0.00000000 13.56560000 - &END CELL - &COORD - SCALED - Cr 0.000000 0.000000 0.152340 Cr2O3 1 - Cr 0.000000 0.000000 0.347660 Cr2O3 1 - Cr 0.000000 0.000000 0.652340 Cr2O3 1 - Cr 0.000000 0.000000 0.847660 Cr2O3 1 - Cr 0.333333 0.333333 0.014327 Cr2O3 1 - Cr 0.333333 0.333333 0.319007 Cr2O3 1 - Cr 0.333333 0.333333 0.514327 Cr2O3 1 - Cr 0.333333 0.333333 0.819007 Cr2O3 1 - Cr 0.666667 0.666667 0.180993 Cr2O3 1 - Cr 0.666667 0.666667 0.485673 Cr2O3 1 - Cr 0.666667 0.666667 0.680993 Cr2O3 1 - Cr 0.666667 0.666667 0.985673 Cr2O3 1 - O 0.305100 0.000000 0.083333 Cr2O3 1 - O 0.000000 0.694900 0.083333 Cr2O3 1 - O 0.694900 0.305100 0.083333 Cr2O3 1 - O 0.000000 0.305100 0.250000 Cr2O3 1 - O 0.694900 0.000000 0.250000 Cr2O3 1 - O 0.305100 0.694900 0.250000 Cr2O3 1 - O 0.305100 0.000000 0.416667 Cr2O3 1 - O 0.000000 0.694900 0.416667 Cr2O3 1 - O 0.694900 0.305100 0.416667 Cr2O3 1 - O 0.000000 0.305100 0.583333 Cr2O3 1 - O 0.694900 0.000000 0.583333 Cr2O3 1 - O 0.305100 0.694900 0.583333 Cr2O3 1 - O 0.305100 0.000000 0.750000 Cr2O3 1 - O 0.000000 0.694900 0.750000 Cr2O3 1 - O 0.694900 0.305100 0.750000 Cr2O3 1 - O 0.000000 0.305100 0.916667 Cr2O3 1 - O 0.694900 0.000000 0.916667 Cr2O3 1 - O 0.305100 0.694900 0.916667 Cr2O3 1 - &END COORD - &PRINT - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES OFF - &END MOLECULES - &SYMMETRY - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY off - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + A 4.95100000 0.00000000 0.00000000 + B 2.47550000 4.28769177 0.00000000 + C 0.00000000 0.00000000 13.56560000 + &END CELL + &COORD + SCALED + Cr 0.000000 0.000000 0.152340 Cr2O3 1 + Cr 0.000000 0.000000 0.347660 Cr2O3 1 + Cr 0.000000 0.000000 0.652340 Cr2O3 1 + Cr 0.000000 0.000000 0.847660 Cr2O3 1 + Cr 0.333333 0.333333 0.014327 Cr2O3 1 + Cr 0.333333 0.333333 0.319007 Cr2O3 1 + Cr 0.333333 0.333333 0.514327 Cr2O3 1 + Cr 0.333333 0.333333 0.819007 Cr2O3 1 + Cr 0.666667 0.666667 0.180993 Cr2O3 1 + Cr 0.666667 0.666667 0.485673 Cr2O3 1 + Cr 0.666667 0.666667 0.680993 Cr2O3 1 + Cr 0.666667 0.666667 0.985673 Cr2O3 1 + O 0.305100 0.000000 0.083333 Cr2O3 1 + O 0.000000 0.694900 0.083333 Cr2O3 1 + O 0.694900 0.305100 0.083333 Cr2O3 1 + O 0.000000 0.305100 0.250000 Cr2O3 1 + O 0.694900 0.000000 0.250000 Cr2O3 1 + O 0.305100 0.694900 0.250000 Cr2O3 1 + O 0.305100 0.000000 0.416667 Cr2O3 1 + O 0.000000 0.694900 0.416667 Cr2O3 1 + O 0.694900 0.305100 0.416667 Cr2O3 1 + O 0.000000 0.305100 0.583333 Cr2O3 1 + O 0.694900 0.000000 0.583333 Cr2O3 1 + O 0.305100 0.694900 0.583333 Cr2O3 1 + O 0.305100 0.000000 0.750000 Cr2O3 1 + O 0.000000 0.694900 0.750000 Cr2O3 1 + O 0.694900 0.305100 0.750000 Cr2O3 1 + O 0.000000 0.305100 0.916667 Cr2O3 1 + O 0.694900 0.000000 0.916667 Cr2O3 1 + O 0.305100 0.694900 0.916667 Cr2O3 1 + &END COORD + &PRINT + &CELL + &END CELL + &KINDS + &END KINDS + &MOLECULES OFF + &END MOLECULES + &SYMMETRY + &END SYMMETRY + &END PRINT + &TOPOLOGY + CONNECTIVITY off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cell_opt_lbfgs_geo_opt_lbfgs.inp b/tests/Fist/regtest-opt/cell_opt_lbfgs_geo_opt_lbfgs.inp index 3137475f62..5fe6b9a98b 100644 --- a/tests/Fist/regtest-opt/cell_opt_lbfgs_geo_opt_lbfgs.inp +++ b/tests/Fist/regtest-opt/cell_opt_lbfgs_geo_opt_lbfgs.inp @@ -1,211 +1,211 @@ &GLOBAL - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - PROJECT cell_opt_lbfgs_geo_opt_lbfgs - RUN_TYPE cell_opt - WALLTIME 600 + FLUSH_SHOULD_FLUSH + PRINT_LEVEL low + PROJECT cell_opt_lbfgs_geo_opt_lbfgs + RUN_TYPE cell_opt + WALLTIME 600 &END GLOBAL &MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 0.0 - KEEP_ANGLES no - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER LBFGS - PRESSURE_TOLERANCE [bar] 1.0 - RMS_DR 0.0003 - RMS_FORCE 0.00003 - TYPE geo_opt - &LBFGS - MAX_H_RANK 30 - &END LBFGS + &CELL_OPT + EXTERNAL_PRESSURE [bar] 0.0 + KEEP_ANGLES no + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER LBFGS + PRESSURE_TOLERANCE [bar] 1.0 + RMS_DR 0.0003 + RMS_FORCE 0.00003 + TYPE geo_opt + &LBFGS + MAX_H_RANK 30 + &END LBFGS + &PRINT + &CELL + &EACH + GEO_OPT 1 + MD 1 + &END EACH + &END CELL + &END PRINT + &END CELL_OPT + &GEO_OPT + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER LBFGS + RMS_DR 0.0003 + RMS_FORCE 0.00003 + &LBFGS + MAX_H_RANK 30 + &END LBFGS + &END GEO_OPT &PRINT - &CELL - &EACH - GEO_OPT 1 - MD 1 - &END EACH - &END CELL + &CELL off + &EACH + MD 1 + &END EACH + &END CELL + &RESTART off + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 10 + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRESS + &EACH + GEO_OPT 0 + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + GEO_OPT 0 + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES off + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &END CELL_OPT - &GEO_OPT - OPTIMIZER LBFGS - MAX_ITER 200 - MAX_DR 0.001 - RMS_DR 0.0003 - MAX_FORCE 0.0001 - RMS_FORCE 0.00003 - &LBFGS - MAX_H_RANK 30 - &END LBFGS - &END GEO_OPT - &PRINT - &CELL off - &EACH - MD 1 - &END EACH - &END CELL - &RESTART off - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 10 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS - &EACH - GEO_OPT 0 - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - GEO_OPT 0 - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM Cr - CHARGE +3.0 - &END CHARGE - &CHARGE - ATOM O - CHARGE -2.0 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 10.4 - &END BUCK4RANGES - &WILLIAMS - ATOMS O Cr - A [eV] 1204.18 - B [angstrom^-1] 1/0.3165 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS Cr Cr - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 32 32 32 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM Cr + CHARGE +3.0 + &END CHARGE + &CHARGE + ATOM O + CHARGE -2.0 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 11272.6 + ATOMS O O + B [angstrom^-1] 1/0.1363 + C [eV*angstrom^6] 134.0 + R1 [angstrom] 1.2 + R2 [angstrom] 2.1 + R3 [angstrom] 2.6 + RCUT [angstrom] 10.4 + &END BUCK4RANGES + &WILLIAMS + A [eV] 1204.18 + ATOMS O Cr + B [angstrom^-1] 1/0.3165 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS Cr Cr + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 32 32 32 + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO OFF + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM &PRINT - &FF_INFO OFF - SPLINE_DATA - SPLINE_INFO - &END FF_INFO + &FORCES off + &END FORCES + &GRID_INFORMATION + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + GEO_OPT 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + GEO_OPT 1 + &END EACH + &END STRESS_TENSOR &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 4.95100000 0.00000000 0.00000000 - B 2.47550000 4.28769177 0.00000000 - C 0.00000000 0.00000000 13.56560000 - &END CELL - &COORD - SCALED - Cr 0.000000 0.000000 0.152340 Cr2O3 1 - Cr 0.000000 0.000000 0.347660 Cr2O3 1 - Cr 0.000000 0.000000 0.652340 Cr2O3 1 - Cr 0.000000 0.000000 0.847660 Cr2O3 1 - Cr 0.333333 0.333333 0.014327 Cr2O3 1 - Cr 0.333333 0.333333 0.319007 Cr2O3 1 - Cr 0.333333 0.333333 0.514327 Cr2O3 1 - Cr 0.333333 0.333333 0.819007 Cr2O3 1 - Cr 0.666667 0.666667 0.180993 Cr2O3 1 - Cr 0.666667 0.666667 0.485673 Cr2O3 1 - Cr 0.666667 0.666667 0.680993 Cr2O3 1 - Cr 0.666667 0.666667 0.985673 Cr2O3 1 - O 0.305100 0.000000 0.083333 Cr2O3 1 - O 0.000000 0.694900 0.083333 Cr2O3 1 - O 0.694900 0.305100 0.083333 Cr2O3 1 - O 0.000000 0.305100 0.250000 Cr2O3 1 - O 0.694900 0.000000 0.250000 Cr2O3 1 - O 0.305100 0.694900 0.250000 Cr2O3 1 - O 0.305100 0.000000 0.416667 Cr2O3 1 - O 0.000000 0.694900 0.416667 Cr2O3 1 - O 0.694900 0.305100 0.416667 Cr2O3 1 - O 0.000000 0.305100 0.583333 Cr2O3 1 - O 0.694900 0.000000 0.583333 Cr2O3 1 - O 0.305100 0.694900 0.583333 Cr2O3 1 - O 0.305100 0.000000 0.750000 Cr2O3 1 - O 0.000000 0.694900 0.750000 Cr2O3 1 - O 0.694900 0.305100 0.750000 Cr2O3 1 - O 0.000000 0.305100 0.916667 Cr2O3 1 - O 0.694900 0.000000 0.916667 Cr2O3 1 - O 0.305100 0.694900 0.916667 Cr2O3 1 - &END COORD - &PRINT - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES OFF - &END MOLECULES - &SYMMETRY - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY off - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + A 4.95100000 0.00000000 0.00000000 + B 2.47550000 4.28769177 0.00000000 + C 0.00000000 0.00000000 13.56560000 + &END CELL + &COORD + SCALED + Cr 0.000000 0.000000 0.152340 Cr2O3 1 + Cr 0.000000 0.000000 0.347660 Cr2O3 1 + Cr 0.000000 0.000000 0.652340 Cr2O3 1 + Cr 0.000000 0.000000 0.847660 Cr2O3 1 + Cr 0.333333 0.333333 0.014327 Cr2O3 1 + Cr 0.333333 0.333333 0.319007 Cr2O3 1 + Cr 0.333333 0.333333 0.514327 Cr2O3 1 + Cr 0.333333 0.333333 0.819007 Cr2O3 1 + Cr 0.666667 0.666667 0.180993 Cr2O3 1 + Cr 0.666667 0.666667 0.485673 Cr2O3 1 + Cr 0.666667 0.666667 0.680993 Cr2O3 1 + Cr 0.666667 0.666667 0.985673 Cr2O3 1 + O 0.305100 0.000000 0.083333 Cr2O3 1 + O 0.000000 0.694900 0.083333 Cr2O3 1 + O 0.694900 0.305100 0.083333 Cr2O3 1 + O 0.000000 0.305100 0.250000 Cr2O3 1 + O 0.694900 0.000000 0.250000 Cr2O3 1 + O 0.305100 0.694900 0.250000 Cr2O3 1 + O 0.305100 0.000000 0.416667 Cr2O3 1 + O 0.000000 0.694900 0.416667 Cr2O3 1 + O 0.694900 0.305100 0.416667 Cr2O3 1 + O 0.000000 0.305100 0.583333 Cr2O3 1 + O 0.694900 0.000000 0.583333 Cr2O3 1 + O 0.305100 0.694900 0.583333 Cr2O3 1 + O 0.305100 0.000000 0.750000 Cr2O3 1 + O 0.000000 0.694900 0.750000 Cr2O3 1 + O 0.694900 0.305100 0.750000 Cr2O3 1 + O 0.000000 0.305100 0.916667 Cr2O3 1 + O 0.694900 0.000000 0.916667 Cr2O3 1 + O 0.305100 0.694900 0.916667 Cr2O3 1 + &END COORD + &PRINT + &CELL + &END CELL + &KINDS + &END KINDS + &MOLECULES OFF + &END MOLECULES + &SYMMETRY + &END SYMMETRY + &END PRINT + &TOPOLOGY + CONNECTIVITY off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cell_sym_cubic.inp b/tests/Fist/regtest-opt/cell_sym_cubic.inp index ac04da6c8d..517a084994 100644 --- a/tests/Fist/regtest-opt/cell_sym_cubic.inp +++ b/tests/Fist/regtest-opt/cell_sym_cubic.inp @@ -1,269 +1,268 @@ @SET cell_sym cubic - &GLOBAL - PROJECT cell_sym_${cell_sym} - PRINT_LEVEL low - RUN_TYPE cell_opt + PRINT_LEVEL low + PROJECT cell_sym_${cell_sym} + RUN_TYPE cell_opt &END GLOBAL &MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 0.0 - KEEP_ANGLES no - KEEP_SYMMETRY yes - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER LBFGS - PRESSURE_TOLERANCE [bar] 100.0 - RMS_DR 0.0003 - RMS_FORCE 0.00003 - TYPE direct_cell_opt - &END CELL_OPT - &PRINT - &CELL on - &EACH - MD 1 - &END EACH - &END CELL - &RESTART on - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 1000 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS off - &EACH - MD 1 - &END EACH - &END STRESS - &STRUCTURE_DATA - POSITION 1..12 - POSITION_SCALED 1..12 - &END STRUCTURE_DATA - &TRAJECTORY - FORMAT xyz - &EACH - GEO_OPT 1 - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT + &CELL_OPT + EXTERNAL_PRESSURE [bar] 0.0 + KEEP_ANGLES no + KEEP_SYMMETRY yes + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER LBFGS + PRESSURE_TOLERANCE [bar] 100.0 + RMS_DR 0.0003 + RMS_FORCE 0.00003 + TYPE direct_cell_opt + &END CELL_OPT + &PRINT + &CELL on + &EACH + MD 1 + &END EACH + &END CELL + &RESTART on + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 1000 + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRESS off + &EACH + MD 1 + &END EACH + &END STRESS + &STRUCTURE_DATA + POSITION 1..12 + POSITION_SCALED 1..12 + &END STRUCTURE_DATA + &TRAJECTORY + FORMAT xyz + &EACH + GEO_OPT 1 + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES off + &EACH + MD 1 + &END EACH + &END VELOCITIES + &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR analytical - &MM - &FORCEFIELD - &SHELL O - CORE_CHARGE +0.077 - SHELL_CHARGE -2.077 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 27.29 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &SHELL Zr - CORE_CHARGE +2.65 - SHELL_CHARGE +1.35 - MASS_FRACTION 0.01 - SPRING [eV*angstrom^-2] 169.617 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &WILLIAMS - ATOMS O O - A [eV] 22764.30 - B [angstrom^-1] 1/0.1490 - C [eV*angstrom^6] 27.890 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS O Zr - A [eV] 985.869 - B [angstrom^-1] 1/0.3760 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS Zr Zr - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR analytical + &MM + &FORCEFIELD + &NONBONDED + &WILLIAMS + A [eV] 22764.30 + ATOMS O O + B [angstrom^-1] 1/0.1490 + C [eV*angstrom^6] 27.890 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 985.869 + ATOMS O Zr + B [angstrom^-1] 1/0.3760 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS Zr Zr + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +0.077 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -2.077 + SPRING [eV*angstrom^-2] 27.29 + &END SHELL + &SHELL Zr + CORE_CHARGE +2.65 + MASS_FRACTION 0.01 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE +1.35 + SPRING [eV*angstrom^-2] 169.617 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO off + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM &PRINT - &FF_INFO off - SPLINE_DATA - SPLINE_INFO - &END FF_INFO + &FORCES off + &END FORCES + &GRID_INFORMATION off + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + CELL_OPT 1 + GEO_OPT 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + GEO_OPT 1 + &END EACH + &END STRESS_TENSOR &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION off - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - CELL_OPT 1 - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 10.33800000 0.00000000 0.00000000 - B 0.00000000 10.46400000 0.00000000 - C -1.71705209 0.00000000 10.54309519 - SYMMETRY ${cell_sym} - &END CELL - &COORD - SCALED - Zr 0.137900 0.020200 0.104450 ZrO2 1 - Zr 0.137900 0.229800 0.354450 ZrO2 1 - Zr 0.362100 0.270200 0.145550 ZrO2 1 - Zr 0.362100 0.479800 0.395550 ZrO2 1 - O 0.034500 0.171000 0.172500 ZrO2 1 - O 0.034500 0.079000 0.422500 ZrO2 1 - O 0.465500 0.421000 0.077500 ZrO2 1 - O 0.465500 0.329000 0.327500 ZrO2 1 - O 0.225500 0.379000 0.239500 ZrO2 1 - O 0.225500 0.371000 0.489500 ZrO2 1 - O 0.274500 0.129000 0.010500 ZrO2 1 - O 0.274500 0.121000 0.260500 ZrO2 1 - Zr 0.137900 0.020200 0.604450 ZrO2 2 - Zr 0.137900 0.229800 0.854450 ZrO2 2 - Zr 0.362100 0.270200 0.645550 ZrO2 2 - Zr 0.362100 0.479800 0.895550 ZrO2 2 - O 0.034500 0.171000 0.672500 ZrO2 2 - O 0.034500 0.079000 0.922500 ZrO2 2 - O 0.465500 0.421000 0.577500 ZrO2 2 - O 0.465500 0.329000 0.827500 ZrO2 2 - O 0.225500 0.379000 0.739500 ZrO2 2 - O 0.225500 0.371000 0.989500 ZrO2 2 - O 0.274500 0.129000 0.510500 ZrO2 2 - O 0.274500 0.121000 0.760500 ZrO2 2 - Zr 0.137900 0.520200 0.104450 ZrO2 3 - Zr 0.137900 0.729800 0.354450 ZrO2 3 - Zr 0.362100 0.770200 0.145550 ZrO2 3 - Zr 0.362100 0.979800 0.395550 ZrO2 3 - O 0.034500 0.671000 0.172500 ZrO2 3 - O 0.034500 0.579000 0.422500 ZrO2 3 - O 0.465500 0.921000 0.077500 ZrO2 3 - O 0.465500 0.829000 0.327500 ZrO2 3 - O 0.225500 0.879000 0.239500 ZrO2 3 - O 0.225500 0.871000 0.489500 ZrO2 3 - O 0.274500 0.629000 0.010500 ZrO2 3 - O 0.274500 0.621000 0.260500 ZrO2 3 - Zr 0.137900 0.520200 0.604450 ZrO2 4 - Zr 0.137900 0.729800 0.854450 ZrO2 4 - Zr 0.362100 0.770200 0.645550 ZrO2 4 - Zr 0.362100 0.979800 0.895550 ZrO2 4 - O 0.034500 0.671000 0.672500 ZrO2 4 - O 0.034500 0.579000 0.922500 ZrO2 4 - O 0.465500 0.921000 0.577500 ZrO2 4 - O 0.465500 0.829000 0.827500 ZrO2 4 - O 0.225500 0.879000 0.739500 ZrO2 4 - O 0.225500 0.871000 0.989500 ZrO2 4 - O 0.274500 0.629000 0.510500 ZrO2 4 - O 0.274500 0.621000 0.760500 ZrO2 4 - Zr 0.637900 0.020200 0.104450 ZrO2 5 - Zr 0.637900 0.229800 0.354450 ZrO2 5 - Zr 0.862100 0.270200 0.145550 ZrO2 5 - Zr 0.862100 0.479800 0.395550 ZrO2 5 - O 0.534500 0.171000 0.172500 ZrO2 5 - O 0.534500 0.079000 0.422500 ZrO2 5 - O 0.965500 0.421000 0.077500 ZrO2 5 - O 0.965500 0.329000 0.327500 ZrO2 5 - O 0.725500 0.379000 0.239500 ZrO2 5 - O 0.725500 0.371000 0.489500 ZrO2 5 - O 0.774500 0.129000 0.010500 ZrO2 5 - O 0.774500 0.121000 0.260500 ZrO2 5 - Zr 0.637900 0.020200 0.604450 ZrO2 6 - Zr 0.637900 0.229800 0.854450 ZrO2 6 - Zr 0.862100 0.270200 0.645550 ZrO2 6 - Zr 0.862100 0.479800 0.895550 ZrO2 6 - O 0.534500 0.171000 0.672500 ZrO2 6 - O 0.534500 0.079000 0.922500 ZrO2 6 - O 0.965500 0.421000 0.577500 ZrO2 6 - O 0.965500 0.329000 0.827500 ZrO2 6 - O 0.725500 0.379000 0.739500 ZrO2 6 - O 0.725500 0.371000 0.989500 ZrO2 6 - O 0.774500 0.129000 0.510500 ZrO2 6 - O 0.774500 0.121000 0.760500 ZrO2 6 - Zr 0.637900 0.520200 0.104450 ZrO2 7 - Zr 0.637900 0.729800 0.354450 ZrO2 7 - Zr 0.862100 0.770200 0.145550 ZrO2 7 - Zr 0.862100 0.979800 0.395550 ZrO2 7 - O 0.534500 0.671000 0.172500 ZrO2 7 - O 0.534500 0.579000 0.422500 ZrO2 7 - O 0.965500 0.921000 0.077500 ZrO2 7 - O 0.965500 0.829000 0.327500 ZrO2 7 - O 0.725500 0.879000 0.239500 ZrO2 7 - O 0.725500 0.871000 0.489500 ZrO2 7 - O 0.774500 0.629000 0.010500 ZrO2 7 - O 0.774500 0.621000 0.260500 ZrO2 7 - Zr 0.637900 0.520200 0.604450 ZrO2 8 - Zr 0.637900 0.729800 0.854450 ZrO2 8 - Zr 0.862100 0.770200 0.645550 ZrO2 8 - Zr 0.862100 0.979800 0.895550 ZrO2 8 - O 0.534500 0.671000 0.672500 ZrO2 8 - O 0.534500 0.579000 0.922500 ZrO2 8 - O 0.965500 0.921000 0.577500 ZrO2 8 - O 0.965500 0.829000 0.827500 ZrO2 8 - O 0.725500 0.879000 0.739500 ZrO2 8 - O 0.725500 0.871000 0.989500 ZrO2 8 - O 0.774500 0.629000 0.510500 ZrO2 8 - O 0.774500 0.621000 0.760500 ZrO2 8 - &END COORD - &PRINT - &ATOMIC_COORDINATES - &END ATOMIC_COORDINATES - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES off - &END MOLECULES - &SYMMETRY off - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + A 10.33800000 0.00000000 0.00000000 + B 0.00000000 10.46400000 0.00000000 + C -1.71705209 0.00000000 10.54309519 + SYMMETRY ${cell_sym} + &END CELL + &COORD + SCALED + Zr 0.137900 0.020200 0.104450 ZrO2 1 + Zr 0.137900 0.229800 0.354450 ZrO2 1 + Zr 0.362100 0.270200 0.145550 ZrO2 1 + Zr 0.362100 0.479800 0.395550 ZrO2 1 + O 0.034500 0.171000 0.172500 ZrO2 1 + O 0.034500 0.079000 0.422500 ZrO2 1 + O 0.465500 0.421000 0.077500 ZrO2 1 + O 0.465500 0.329000 0.327500 ZrO2 1 + O 0.225500 0.379000 0.239500 ZrO2 1 + O 0.225500 0.371000 0.489500 ZrO2 1 + O 0.274500 0.129000 0.010500 ZrO2 1 + O 0.274500 0.121000 0.260500 ZrO2 1 + Zr 0.137900 0.020200 0.604450 ZrO2 2 + Zr 0.137900 0.229800 0.854450 ZrO2 2 + Zr 0.362100 0.270200 0.645550 ZrO2 2 + Zr 0.362100 0.479800 0.895550 ZrO2 2 + O 0.034500 0.171000 0.672500 ZrO2 2 + O 0.034500 0.079000 0.922500 ZrO2 2 + O 0.465500 0.421000 0.577500 ZrO2 2 + O 0.465500 0.329000 0.827500 ZrO2 2 + O 0.225500 0.379000 0.739500 ZrO2 2 + O 0.225500 0.371000 0.989500 ZrO2 2 + O 0.274500 0.129000 0.510500 ZrO2 2 + O 0.274500 0.121000 0.760500 ZrO2 2 + Zr 0.137900 0.520200 0.104450 ZrO2 3 + Zr 0.137900 0.729800 0.354450 ZrO2 3 + Zr 0.362100 0.770200 0.145550 ZrO2 3 + Zr 0.362100 0.979800 0.395550 ZrO2 3 + O 0.034500 0.671000 0.172500 ZrO2 3 + O 0.034500 0.579000 0.422500 ZrO2 3 + O 0.465500 0.921000 0.077500 ZrO2 3 + O 0.465500 0.829000 0.327500 ZrO2 3 + O 0.225500 0.879000 0.239500 ZrO2 3 + O 0.225500 0.871000 0.489500 ZrO2 3 + O 0.274500 0.629000 0.010500 ZrO2 3 + O 0.274500 0.621000 0.260500 ZrO2 3 + Zr 0.137900 0.520200 0.604450 ZrO2 4 + Zr 0.137900 0.729800 0.854450 ZrO2 4 + Zr 0.362100 0.770200 0.645550 ZrO2 4 + Zr 0.362100 0.979800 0.895550 ZrO2 4 + O 0.034500 0.671000 0.672500 ZrO2 4 + O 0.034500 0.579000 0.922500 ZrO2 4 + O 0.465500 0.921000 0.577500 ZrO2 4 + O 0.465500 0.829000 0.827500 ZrO2 4 + O 0.225500 0.879000 0.739500 ZrO2 4 + O 0.225500 0.871000 0.989500 ZrO2 4 + O 0.274500 0.629000 0.510500 ZrO2 4 + O 0.274500 0.621000 0.760500 ZrO2 4 + Zr 0.637900 0.020200 0.104450 ZrO2 5 + Zr 0.637900 0.229800 0.354450 ZrO2 5 + Zr 0.862100 0.270200 0.145550 ZrO2 5 + Zr 0.862100 0.479800 0.395550 ZrO2 5 + O 0.534500 0.171000 0.172500 ZrO2 5 + O 0.534500 0.079000 0.422500 ZrO2 5 + O 0.965500 0.421000 0.077500 ZrO2 5 + O 0.965500 0.329000 0.327500 ZrO2 5 + O 0.725500 0.379000 0.239500 ZrO2 5 + O 0.725500 0.371000 0.489500 ZrO2 5 + O 0.774500 0.129000 0.010500 ZrO2 5 + O 0.774500 0.121000 0.260500 ZrO2 5 + Zr 0.637900 0.020200 0.604450 ZrO2 6 + Zr 0.637900 0.229800 0.854450 ZrO2 6 + Zr 0.862100 0.270200 0.645550 ZrO2 6 + Zr 0.862100 0.479800 0.895550 ZrO2 6 + O 0.534500 0.171000 0.672500 ZrO2 6 + O 0.534500 0.079000 0.922500 ZrO2 6 + O 0.965500 0.421000 0.577500 ZrO2 6 + O 0.965500 0.329000 0.827500 ZrO2 6 + O 0.725500 0.379000 0.739500 ZrO2 6 + O 0.725500 0.371000 0.989500 ZrO2 6 + O 0.774500 0.129000 0.510500 ZrO2 6 + O 0.774500 0.121000 0.760500 ZrO2 6 + Zr 0.637900 0.520200 0.104450 ZrO2 7 + Zr 0.637900 0.729800 0.354450 ZrO2 7 + Zr 0.862100 0.770200 0.145550 ZrO2 7 + Zr 0.862100 0.979800 0.395550 ZrO2 7 + O 0.534500 0.671000 0.172500 ZrO2 7 + O 0.534500 0.579000 0.422500 ZrO2 7 + O 0.965500 0.921000 0.077500 ZrO2 7 + O 0.965500 0.829000 0.327500 ZrO2 7 + O 0.725500 0.879000 0.239500 ZrO2 7 + O 0.725500 0.871000 0.489500 ZrO2 7 + O 0.774500 0.629000 0.010500 ZrO2 7 + O 0.774500 0.621000 0.260500 ZrO2 7 + Zr 0.637900 0.520200 0.604450 ZrO2 8 + Zr 0.637900 0.729800 0.854450 ZrO2 8 + Zr 0.862100 0.770200 0.645550 ZrO2 8 + Zr 0.862100 0.979800 0.895550 ZrO2 8 + O 0.534500 0.671000 0.672500 ZrO2 8 + O 0.534500 0.579000 0.922500 ZrO2 8 + O 0.965500 0.921000 0.577500 ZrO2 8 + O 0.965500 0.829000 0.827500 ZrO2 8 + O 0.725500 0.879000 0.739500 ZrO2 8 + O 0.725500 0.871000 0.989500 ZrO2 8 + O 0.774500 0.629000 0.510500 ZrO2 8 + O 0.774500 0.621000 0.760500 ZrO2 8 + &END COORD + &PRINT + &ATOMIC_COORDINATES + &END ATOMIC_COORDINATES + &CELL + &END CELL + &KINDS + &END KINDS + &MOLECULES off + &END MOLECULES + &SYMMETRY off + &END SYMMETRY + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cell_sym_hexagonal.inp b/tests/Fist/regtest-opt/cell_sym_hexagonal.inp index bd03cb5295..c86bca2b30 100644 --- a/tests/Fist/regtest-opt/cell_sym_hexagonal.inp +++ b/tests/Fist/regtest-opt/cell_sym_hexagonal.inp @@ -1,269 +1,268 @@ @SET cell_sym hexagonal - &GLOBAL - PROJECT cell_sym_${cell_sym} - PRINT_LEVEL low - RUN_TYPE cell_opt + PRINT_LEVEL low + PROJECT cell_sym_${cell_sym} + RUN_TYPE cell_opt &END GLOBAL &MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 0.0 - KEEP_ANGLES no - KEEP_SYMMETRY yes - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER LBFGS - PRESSURE_TOLERANCE [bar] 100.0 - RMS_DR 0.0003 - RMS_FORCE 0.00003 - TYPE direct_cell_opt - &END CELL_OPT - &PRINT - &CELL on - &EACH - MD 1 - &END EACH - &END CELL - &RESTART on - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 1000 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS off - &EACH - MD 1 - &END EACH - &END STRESS - &STRUCTURE_DATA - POSITION 1..12 - POSITION_SCALED 1..12 - &END STRUCTURE_DATA - &TRAJECTORY - FORMAT xyz - &EACH - GEO_OPT 1 - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT + &CELL_OPT + EXTERNAL_PRESSURE [bar] 0.0 + KEEP_ANGLES no + KEEP_SYMMETRY yes + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER LBFGS + PRESSURE_TOLERANCE [bar] 100.0 + RMS_DR 0.0003 + RMS_FORCE 0.00003 + TYPE direct_cell_opt + &END CELL_OPT + &PRINT + &CELL on + &EACH + MD 1 + &END EACH + &END CELL + &RESTART on + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 1000 + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRESS off + &EACH + MD 1 + &END EACH + &END STRESS + &STRUCTURE_DATA + POSITION 1..12 + POSITION_SCALED 1..12 + &END STRUCTURE_DATA + &TRAJECTORY + FORMAT xyz + &EACH + GEO_OPT 1 + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES off + &EACH + MD 1 + &END EACH + &END VELOCITIES + &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR analytical - &MM - &FORCEFIELD - &SHELL O - CORE_CHARGE +0.077 - SHELL_CHARGE -2.077 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 27.29 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &SHELL Zr - CORE_CHARGE +2.65 - SHELL_CHARGE +1.35 - MASS_FRACTION 0.01 - SPRING [eV*angstrom^-2] 169.617 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &WILLIAMS - ATOMS O O - A [eV] 22764.30 - B [angstrom^-1] 1/0.1490 - C [eV*angstrom^6] 27.890 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS O Zr - A [eV] 985.869 - B [angstrom^-1] 1/0.3760 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS Zr Zr - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR analytical + &MM + &FORCEFIELD + &NONBONDED + &WILLIAMS + A [eV] 22764.30 + ATOMS O O + B [angstrom^-1] 1/0.1490 + C [eV*angstrom^6] 27.890 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 985.869 + ATOMS O Zr + B [angstrom^-1] 1/0.3760 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS Zr Zr + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +0.077 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -2.077 + SPRING [eV*angstrom^-2] 27.29 + &END SHELL + &SHELL Zr + CORE_CHARGE +2.65 + MASS_FRACTION 0.01 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE +1.35 + SPRING [eV*angstrom^-2] 169.617 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO off + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM &PRINT - &FF_INFO off - SPLINE_DATA - SPLINE_INFO - &END FF_INFO + &FORCES off + &END FORCES + &GRID_INFORMATION off + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + CELL_OPT 1 + GEO_OPT 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + GEO_OPT 1 + &END EACH + &END STRESS_TENSOR &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION off - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - CELL_OPT 1 - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 10.33800000 0.00000000 0.00000000 - B 0.00000000 10.46400000 0.00000000 - C -1.71705209 0.00000000 10.54309519 - SYMMETRY ${cell_sym} - &END CELL - &COORD - SCALED - Zr 0.137900 0.020200 0.104450 ZrO2 1 - Zr 0.137900 0.229800 0.354450 ZrO2 1 - Zr 0.362100 0.270200 0.145550 ZrO2 1 - Zr 0.362100 0.479800 0.395550 ZrO2 1 - O 0.034500 0.171000 0.172500 ZrO2 1 - O 0.034500 0.079000 0.422500 ZrO2 1 - O 0.465500 0.421000 0.077500 ZrO2 1 - O 0.465500 0.329000 0.327500 ZrO2 1 - O 0.225500 0.379000 0.239500 ZrO2 1 - O 0.225500 0.371000 0.489500 ZrO2 1 - O 0.274500 0.129000 0.010500 ZrO2 1 - O 0.274500 0.121000 0.260500 ZrO2 1 - Zr 0.137900 0.020200 0.604450 ZrO2 2 - Zr 0.137900 0.229800 0.854450 ZrO2 2 - Zr 0.362100 0.270200 0.645550 ZrO2 2 - Zr 0.362100 0.479800 0.895550 ZrO2 2 - O 0.034500 0.171000 0.672500 ZrO2 2 - O 0.034500 0.079000 0.922500 ZrO2 2 - O 0.465500 0.421000 0.577500 ZrO2 2 - O 0.465500 0.329000 0.827500 ZrO2 2 - O 0.225500 0.379000 0.739500 ZrO2 2 - O 0.225500 0.371000 0.989500 ZrO2 2 - O 0.274500 0.129000 0.510500 ZrO2 2 - O 0.274500 0.121000 0.760500 ZrO2 2 - Zr 0.137900 0.520200 0.104450 ZrO2 3 - Zr 0.137900 0.729800 0.354450 ZrO2 3 - Zr 0.362100 0.770200 0.145550 ZrO2 3 - Zr 0.362100 0.979800 0.395550 ZrO2 3 - O 0.034500 0.671000 0.172500 ZrO2 3 - O 0.034500 0.579000 0.422500 ZrO2 3 - O 0.465500 0.921000 0.077500 ZrO2 3 - O 0.465500 0.829000 0.327500 ZrO2 3 - O 0.225500 0.879000 0.239500 ZrO2 3 - O 0.225500 0.871000 0.489500 ZrO2 3 - O 0.274500 0.629000 0.010500 ZrO2 3 - O 0.274500 0.621000 0.260500 ZrO2 3 - Zr 0.137900 0.520200 0.604450 ZrO2 4 - Zr 0.137900 0.729800 0.854450 ZrO2 4 - Zr 0.362100 0.770200 0.645550 ZrO2 4 - Zr 0.362100 0.979800 0.895550 ZrO2 4 - O 0.034500 0.671000 0.672500 ZrO2 4 - O 0.034500 0.579000 0.922500 ZrO2 4 - O 0.465500 0.921000 0.577500 ZrO2 4 - O 0.465500 0.829000 0.827500 ZrO2 4 - O 0.225500 0.879000 0.739500 ZrO2 4 - O 0.225500 0.871000 0.989500 ZrO2 4 - O 0.274500 0.629000 0.510500 ZrO2 4 - O 0.274500 0.621000 0.760500 ZrO2 4 - Zr 0.637900 0.020200 0.104450 ZrO2 5 - Zr 0.637900 0.229800 0.354450 ZrO2 5 - Zr 0.862100 0.270200 0.145550 ZrO2 5 - Zr 0.862100 0.479800 0.395550 ZrO2 5 - O 0.534500 0.171000 0.172500 ZrO2 5 - O 0.534500 0.079000 0.422500 ZrO2 5 - O 0.965500 0.421000 0.077500 ZrO2 5 - O 0.965500 0.329000 0.327500 ZrO2 5 - O 0.725500 0.379000 0.239500 ZrO2 5 - O 0.725500 0.371000 0.489500 ZrO2 5 - O 0.774500 0.129000 0.010500 ZrO2 5 - O 0.774500 0.121000 0.260500 ZrO2 5 - Zr 0.637900 0.020200 0.604450 ZrO2 6 - Zr 0.637900 0.229800 0.854450 ZrO2 6 - Zr 0.862100 0.270200 0.645550 ZrO2 6 - Zr 0.862100 0.479800 0.895550 ZrO2 6 - O 0.534500 0.171000 0.672500 ZrO2 6 - O 0.534500 0.079000 0.922500 ZrO2 6 - O 0.965500 0.421000 0.577500 ZrO2 6 - O 0.965500 0.329000 0.827500 ZrO2 6 - O 0.725500 0.379000 0.739500 ZrO2 6 - O 0.725500 0.371000 0.989500 ZrO2 6 - O 0.774500 0.129000 0.510500 ZrO2 6 - O 0.774500 0.121000 0.760500 ZrO2 6 - Zr 0.637900 0.520200 0.104450 ZrO2 7 - Zr 0.637900 0.729800 0.354450 ZrO2 7 - Zr 0.862100 0.770200 0.145550 ZrO2 7 - Zr 0.862100 0.979800 0.395550 ZrO2 7 - O 0.534500 0.671000 0.172500 ZrO2 7 - O 0.534500 0.579000 0.422500 ZrO2 7 - O 0.965500 0.921000 0.077500 ZrO2 7 - O 0.965500 0.829000 0.327500 ZrO2 7 - O 0.725500 0.879000 0.239500 ZrO2 7 - O 0.725500 0.871000 0.489500 ZrO2 7 - O 0.774500 0.629000 0.010500 ZrO2 7 - O 0.774500 0.621000 0.260500 ZrO2 7 - Zr 0.637900 0.520200 0.604450 ZrO2 8 - Zr 0.637900 0.729800 0.854450 ZrO2 8 - Zr 0.862100 0.770200 0.645550 ZrO2 8 - Zr 0.862100 0.979800 0.895550 ZrO2 8 - O 0.534500 0.671000 0.672500 ZrO2 8 - O 0.534500 0.579000 0.922500 ZrO2 8 - O 0.965500 0.921000 0.577500 ZrO2 8 - O 0.965500 0.829000 0.827500 ZrO2 8 - O 0.725500 0.879000 0.739500 ZrO2 8 - O 0.725500 0.871000 0.989500 ZrO2 8 - O 0.774500 0.629000 0.510500 ZrO2 8 - O 0.774500 0.621000 0.760500 ZrO2 8 - &END COORD - &PRINT - &ATOMIC_COORDINATES - &END ATOMIC_COORDINATES - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES off - &END MOLECULES - &SYMMETRY off - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + A 10.33800000 0.00000000 0.00000000 + B 0.00000000 10.46400000 0.00000000 + C -1.71705209 0.00000000 10.54309519 + SYMMETRY ${cell_sym} + &END CELL + &COORD + SCALED + Zr 0.137900 0.020200 0.104450 ZrO2 1 + Zr 0.137900 0.229800 0.354450 ZrO2 1 + Zr 0.362100 0.270200 0.145550 ZrO2 1 + Zr 0.362100 0.479800 0.395550 ZrO2 1 + O 0.034500 0.171000 0.172500 ZrO2 1 + O 0.034500 0.079000 0.422500 ZrO2 1 + O 0.465500 0.421000 0.077500 ZrO2 1 + O 0.465500 0.329000 0.327500 ZrO2 1 + O 0.225500 0.379000 0.239500 ZrO2 1 + O 0.225500 0.371000 0.489500 ZrO2 1 + O 0.274500 0.129000 0.010500 ZrO2 1 + O 0.274500 0.121000 0.260500 ZrO2 1 + Zr 0.137900 0.020200 0.604450 ZrO2 2 + Zr 0.137900 0.229800 0.854450 ZrO2 2 + Zr 0.362100 0.270200 0.645550 ZrO2 2 + Zr 0.362100 0.479800 0.895550 ZrO2 2 + O 0.034500 0.171000 0.672500 ZrO2 2 + O 0.034500 0.079000 0.922500 ZrO2 2 + O 0.465500 0.421000 0.577500 ZrO2 2 + O 0.465500 0.329000 0.827500 ZrO2 2 + O 0.225500 0.379000 0.739500 ZrO2 2 + O 0.225500 0.371000 0.989500 ZrO2 2 + O 0.274500 0.129000 0.510500 ZrO2 2 + O 0.274500 0.121000 0.760500 ZrO2 2 + Zr 0.137900 0.520200 0.104450 ZrO2 3 + Zr 0.137900 0.729800 0.354450 ZrO2 3 + Zr 0.362100 0.770200 0.145550 ZrO2 3 + Zr 0.362100 0.979800 0.395550 ZrO2 3 + O 0.034500 0.671000 0.172500 ZrO2 3 + O 0.034500 0.579000 0.422500 ZrO2 3 + O 0.465500 0.921000 0.077500 ZrO2 3 + O 0.465500 0.829000 0.327500 ZrO2 3 + O 0.225500 0.879000 0.239500 ZrO2 3 + O 0.225500 0.871000 0.489500 ZrO2 3 + O 0.274500 0.629000 0.010500 ZrO2 3 + O 0.274500 0.621000 0.260500 ZrO2 3 + Zr 0.137900 0.520200 0.604450 ZrO2 4 + Zr 0.137900 0.729800 0.854450 ZrO2 4 + Zr 0.362100 0.770200 0.645550 ZrO2 4 + Zr 0.362100 0.979800 0.895550 ZrO2 4 + O 0.034500 0.671000 0.672500 ZrO2 4 + O 0.034500 0.579000 0.922500 ZrO2 4 + O 0.465500 0.921000 0.577500 ZrO2 4 + O 0.465500 0.829000 0.827500 ZrO2 4 + O 0.225500 0.879000 0.739500 ZrO2 4 + O 0.225500 0.871000 0.989500 ZrO2 4 + O 0.274500 0.629000 0.510500 ZrO2 4 + O 0.274500 0.621000 0.760500 ZrO2 4 + Zr 0.637900 0.020200 0.104450 ZrO2 5 + Zr 0.637900 0.229800 0.354450 ZrO2 5 + Zr 0.862100 0.270200 0.145550 ZrO2 5 + Zr 0.862100 0.479800 0.395550 ZrO2 5 + O 0.534500 0.171000 0.172500 ZrO2 5 + O 0.534500 0.079000 0.422500 ZrO2 5 + O 0.965500 0.421000 0.077500 ZrO2 5 + O 0.965500 0.329000 0.327500 ZrO2 5 + O 0.725500 0.379000 0.239500 ZrO2 5 + O 0.725500 0.371000 0.489500 ZrO2 5 + O 0.774500 0.129000 0.010500 ZrO2 5 + O 0.774500 0.121000 0.260500 ZrO2 5 + Zr 0.637900 0.020200 0.604450 ZrO2 6 + Zr 0.637900 0.229800 0.854450 ZrO2 6 + Zr 0.862100 0.270200 0.645550 ZrO2 6 + Zr 0.862100 0.479800 0.895550 ZrO2 6 + O 0.534500 0.171000 0.672500 ZrO2 6 + O 0.534500 0.079000 0.922500 ZrO2 6 + O 0.965500 0.421000 0.577500 ZrO2 6 + O 0.965500 0.329000 0.827500 ZrO2 6 + O 0.725500 0.379000 0.739500 ZrO2 6 + O 0.725500 0.371000 0.989500 ZrO2 6 + O 0.774500 0.129000 0.510500 ZrO2 6 + O 0.774500 0.121000 0.760500 ZrO2 6 + Zr 0.637900 0.520200 0.104450 ZrO2 7 + Zr 0.637900 0.729800 0.354450 ZrO2 7 + Zr 0.862100 0.770200 0.145550 ZrO2 7 + Zr 0.862100 0.979800 0.395550 ZrO2 7 + O 0.534500 0.671000 0.172500 ZrO2 7 + O 0.534500 0.579000 0.422500 ZrO2 7 + O 0.965500 0.921000 0.077500 ZrO2 7 + O 0.965500 0.829000 0.327500 ZrO2 7 + O 0.725500 0.879000 0.239500 ZrO2 7 + O 0.725500 0.871000 0.489500 ZrO2 7 + O 0.774500 0.629000 0.010500 ZrO2 7 + O 0.774500 0.621000 0.260500 ZrO2 7 + Zr 0.637900 0.520200 0.604450 ZrO2 8 + Zr 0.637900 0.729800 0.854450 ZrO2 8 + Zr 0.862100 0.770200 0.645550 ZrO2 8 + Zr 0.862100 0.979800 0.895550 ZrO2 8 + O 0.534500 0.671000 0.672500 ZrO2 8 + O 0.534500 0.579000 0.922500 ZrO2 8 + O 0.965500 0.921000 0.577500 ZrO2 8 + O 0.965500 0.829000 0.827500 ZrO2 8 + O 0.725500 0.879000 0.739500 ZrO2 8 + O 0.725500 0.871000 0.989500 ZrO2 8 + O 0.774500 0.629000 0.510500 ZrO2 8 + O 0.774500 0.621000 0.760500 ZrO2 8 + &END COORD + &PRINT + &ATOMIC_COORDINATES + &END ATOMIC_COORDINATES + &CELL + &END CELL + &KINDS + &END KINDS + &MOLECULES off + &END MOLECULES + &SYMMETRY off + &END SYMMETRY + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cell_sym_hexagonal_gamma_120.inp b/tests/Fist/regtest-opt/cell_sym_hexagonal_gamma_120.inp index 9db9fe9e58..95690737e0 100644 --- a/tests/Fist/regtest-opt/cell_sym_hexagonal_gamma_120.inp +++ b/tests/Fist/regtest-opt/cell_sym_hexagonal_gamma_120.inp @@ -1,269 +1,268 @@ @SET cell_sym hexagonal_gamma_120 - &GLOBAL - PROJECT cell_sym_${cell_sym} - PRINT_LEVEL low - RUN_TYPE cell_opt + PRINT_LEVEL low + PROJECT cell_sym_${cell_sym} + RUN_TYPE cell_opt &END GLOBAL &MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 0.0 - KEEP_ANGLES no - KEEP_SYMMETRY yes - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER LBFGS - PRESSURE_TOLERANCE [bar] 100.0 - RMS_DR 0.0003 - RMS_FORCE 0.00003 - TYPE direct_cell_opt - &END CELL_OPT - &PRINT - &CELL on - &EACH - MD 1 - &END EACH - &END CELL - &RESTART on - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 1000 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS off - &EACH - MD 1 - &END EACH - &END STRESS - &STRUCTURE_DATA - POSITION 1..12 - POSITION_SCALED 1..12 - &END STRUCTURE_DATA - &TRAJECTORY - FORMAT xyz - &EACH - GEO_OPT 1 - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT + &CELL_OPT + EXTERNAL_PRESSURE [bar] 0.0 + KEEP_ANGLES no + KEEP_SYMMETRY yes + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER LBFGS + PRESSURE_TOLERANCE [bar] 100.0 + RMS_DR 0.0003 + RMS_FORCE 0.00003 + TYPE direct_cell_opt + &END CELL_OPT + &PRINT + &CELL on + &EACH + MD 1 + &END EACH + &END CELL + &RESTART on + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 1000 + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRESS off + &EACH + MD 1 + &END EACH + &END STRESS + &STRUCTURE_DATA + POSITION 1..12 + POSITION_SCALED 1..12 + &END STRUCTURE_DATA + &TRAJECTORY + FORMAT xyz + &EACH + GEO_OPT 1 + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES off + &EACH + MD 1 + &END EACH + &END VELOCITIES + &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR analytical - &MM - &FORCEFIELD - &SHELL O - CORE_CHARGE +0.077 - SHELL_CHARGE -2.077 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 27.29 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &SHELL Zr - CORE_CHARGE +2.65 - SHELL_CHARGE +1.35 - MASS_FRACTION 0.01 - SPRING [eV*angstrom^-2] 169.617 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &WILLIAMS - ATOMS O O - A [eV] 22764.30 - B [angstrom^-1] 1/0.1490 - C [eV*angstrom^6] 27.890 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS O Zr - A [eV] 985.869 - B [angstrom^-1] 1/0.3760 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS Zr Zr - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR analytical + &MM + &FORCEFIELD + &NONBONDED + &WILLIAMS + A [eV] 22764.30 + ATOMS O O + B [angstrom^-1] 1/0.1490 + C [eV*angstrom^6] 27.890 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 985.869 + ATOMS O Zr + B [angstrom^-1] 1/0.3760 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS Zr Zr + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +0.077 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -2.077 + SPRING [eV*angstrom^-2] 27.29 + &END SHELL + &SHELL Zr + CORE_CHARGE +2.65 + MASS_FRACTION 0.01 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE +1.35 + SPRING [eV*angstrom^-2] 169.617 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO off + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM &PRINT - &FF_INFO off - SPLINE_DATA - SPLINE_INFO - &END FF_INFO + &FORCES off + &END FORCES + &GRID_INFORMATION off + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + CELL_OPT 1 + GEO_OPT 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + GEO_OPT 1 + &END EACH + &END STRESS_TENSOR &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION off - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - CELL_OPT 1 - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 10.33800000 0.00000000 0.00000000 - B 0.00000000 10.46400000 0.00000000 - C -1.71705209 0.00000000 10.54309519 - SYMMETRY ${cell_sym} - &END CELL - &COORD - SCALED - Zr 0.137900 0.020200 0.104450 ZrO2 1 - Zr 0.137900 0.229800 0.354450 ZrO2 1 - Zr 0.362100 0.270200 0.145550 ZrO2 1 - Zr 0.362100 0.479800 0.395550 ZrO2 1 - O 0.034500 0.171000 0.172500 ZrO2 1 - O 0.034500 0.079000 0.422500 ZrO2 1 - O 0.465500 0.421000 0.077500 ZrO2 1 - O 0.465500 0.329000 0.327500 ZrO2 1 - O 0.225500 0.379000 0.239500 ZrO2 1 - O 0.225500 0.371000 0.489500 ZrO2 1 - O 0.274500 0.129000 0.010500 ZrO2 1 - O 0.274500 0.121000 0.260500 ZrO2 1 - Zr 0.137900 0.020200 0.604450 ZrO2 2 - Zr 0.137900 0.229800 0.854450 ZrO2 2 - Zr 0.362100 0.270200 0.645550 ZrO2 2 - Zr 0.362100 0.479800 0.895550 ZrO2 2 - O 0.034500 0.171000 0.672500 ZrO2 2 - O 0.034500 0.079000 0.922500 ZrO2 2 - O 0.465500 0.421000 0.577500 ZrO2 2 - O 0.465500 0.329000 0.827500 ZrO2 2 - O 0.225500 0.379000 0.739500 ZrO2 2 - O 0.225500 0.371000 0.989500 ZrO2 2 - O 0.274500 0.129000 0.510500 ZrO2 2 - O 0.274500 0.121000 0.760500 ZrO2 2 - Zr 0.137900 0.520200 0.104450 ZrO2 3 - Zr 0.137900 0.729800 0.354450 ZrO2 3 - Zr 0.362100 0.770200 0.145550 ZrO2 3 - Zr 0.362100 0.979800 0.395550 ZrO2 3 - O 0.034500 0.671000 0.172500 ZrO2 3 - O 0.034500 0.579000 0.422500 ZrO2 3 - O 0.465500 0.921000 0.077500 ZrO2 3 - O 0.465500 0.829000 0.327500 ZrO2 3 - O 0.225500 0.879000 0.239500 ZrO2 3 - O 0.225500 0.871000 0.489500 ZrO2 3 - O 0.274500 0.629000 0.010500 ZrO2 3 - O 0.274500 0.621000 0.260500 ZrO2 3 - Zr 0.137900 0.520200 0.604450 ZrO2 4 - Zr 0.137900 0.729800 0.854450 ZrO2 4 - Zr 0.362100 0.770200 0.645550 ZrO2 4 - Zr 0.362100 0.979800 0.895550 ZrO2 4 - O 0.034500 0.671000 0.672500 ZrO2 4 - O 0.034500 0.579000 0.922500 ZrO2 4 - O 0.465500 0.921000 0.577500 ZrO2 4 - O 0.465500 0.829000 0.827500 ZrO2 4 - O 0.225500 0.879000 0.739500 ZrO2 4 - O 0.225500 0.871000 0.989500 ZrO2 4 - O 0.274500 0.629000 0.510500 ZrO2 4 - O 0.274500 0.621000 0.760500 ZrO2 4 - Zr 0.637900 0.020200 0.104450 ZrO2 5 - Zr 0.637900 0.229800 0.354450 ZrO2 5 - Zr 0.862100 0.270200 0.145550 ZrO2 5 - Zr 0.862100 0.479800 0.395550 ZrO2 5 - O 0.534500 0.171000 0.172500 ZrO2 5 - O 0.534500 0.079000 0.422500 ZrO2 5 - O 0.965500 0.421000 0.077500 ZrO2 5 - O 0.965500 0.329000 0.327500 ZrO2 5 - O 0.725500 0.379000 0.239500 ZrO2 5 - O 0.725500 0.371000 0.489500 ZrO2 5 - O 0.774500 0.129000 0.010500 ZrO2 5 - O 0.774500 0.121000 0.260500 ZrO2 5 - Zr 0.637900 0.020200 0.604450 ZrO2 6 - Zr 0.637900 0.229800 0.854450 ZrO2 6 - Zr 0.862100 0.270200 0.645550 ZrO2 6 - Zr 0.862100 0.479800 0.895550 ZrO2 6 - O 0.534500 0.171000 0.672500 ZrO2 6 - O 0.534500 0.079000 0.922500 ZrO2 6 - O 0.965500 0.421000 0.577500 ZrO2 6 - O 0.965500 0.329000 0.827500 ZrO2 6 - O 0.725500 0.379000 0.739500 ZrO2 6 - O 0.725500 0.371000 0.989500 ZrO2 6 - O 0.774500 0.129000 0.510500 ZrO2 6 - O 0.774500 0.121000 0.760500 ZrO2 6 - Zr 0.637900 0.520200 0.104450 ZrO2 7 - Zr 0.637900 0.729800 0.354450 ZrO2 7 - Zr 0.862100 0.770200 0.145550 ZrO2 7 - Zr 0.862100 0.979800 0.395550 ZrO2 7 - O 0.534500 0.671000 0.172500 ZrO2 7 - O 0.534500 0.579000 0.422500 ZrO2 7 - O 0.965500 0.921000 0.077500 ZrO2 7 - O 0.965500 0.829000 0.327500 ZrO2 7 - O 0.725500 0.879000 0.239500 ZrO2 7 - O 0.725500 0.871000 0.489500 ZrO2 7 - O 0.774500 0.629000 0.010500 ZrO2 7 - O 0.774500 0.621000 0.260500 ZrO2 7 - Zr 0.637900 0.520200 0.604450 ZrO2 8 - Zr 0.637900 0.729800 0.854450 ZrO2 8 - Zr 0.862100 0.770200 0.645550 ZrO2 8 - Zr 0.862100 0.979800 0.895550 ZrO2 8 - O 0.534500 0.671000 0.672500 ZrO2 8 - O 0.534500 0.579000 0.922500 ZrO2 8 - O 0.965500 0.921000 0.577500 ZrO2 8 - O 0.965500 0.829000 0.827500 ZrO2 8 - O 0.725500 0.879000 0.739500 ZrO2 8 - O 0.725500 0.871000 0.989500 ZrO2 8 - O 0.774500 0.629000 0.510500 ZrO2 8 - O 0.774500 0.621000 0.760500 ZrO2 8 - &END COORD - &PRINT - &ATOMIC_COORDINATES - &END ATOMIC_COORDINATES - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES off - &END MOLECULES - &SYMMETRY off - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + A 10.33800000 0.00000000 0.00000000 + B 0.00000000 10.46400000 0.00000000 + C -1.71705209 0.00000000 10.54309519 + SYMMETRY ${cell_sym} + &END CELL + &COORD + SCALED + Zr 0.137900 0.020200 0.104450 ZrO2 1 + Zr 0.137900 0.229800 0.354450 ZrO2 1 + Zr 0.362100 0.270200 0.145550 ZrO2 1 + Zr 0.362100 0.479800 0.395550 ZrO2 1 + O 0.034500 0.171000 0.172500 ZrO2 1 + O 0.034500 0.079000 0.422500 ZrO2 1 + O 0.465500 0.421000 0.077500 ZrO2 1 + O 0.465500 0.329000 0.327500 ZrO2 1 + O 0.225500 0.379000 0.239500 ZrO2 1 + O 0.225500 0.371000 0.489500 ZrO2 1 + O 0.274500 0.129000 0.010500 ZrO2 1 + O 0.274500 0.121000 0.260500 ZrO2 1 + Zr 0.137900 0.020200 0.604450 ZrO2 2 + Zr 0.137900 0.229800 0.854450 ZrO2 2 + Zr 0.362100 0.270200 0.645550 ZrO2 2 + Zr 0.362100 0.479800 0.895550 ZrO2 2 + O 0.034500 0.171000 0.672500 ZrO2 2 + O 0.034500 0.079000 0.922500 ZrO2 2 + O 0.465500 0.421000 0.577500 ZrO2 2 + O 0.465500 0.329000 0.827500 ZrO2 2 + O 0.225500 0.379000 0.739500 ZrO2 2 + O 0.225500 0.371000 0.989500 ZrO2 2 + O 0.274500 0.129000 0.510500 ZrO2 2 + O 0.274500 0.121000 0.760500 ZrO2 2 + Zr 0.137900 0.520200 0.104450 ZrO2 3 + Zr 0.137900 0.729800 0.354450 ZrO2 3 + Zr 0.362100 0.770200 0.145550 ZrO2 3 + Zr 0.362100 0.979800 0.395550 ZrO2 3 + O 0.034500 0.671000 0.172500 ZrO2 3 + O 0.034500 0.579000 0.422500 ZrO2 3 + O 0.465500 0.921000 0.077500 ZrO2 3 + O 0.465500 0.829000 0.327500 ZrO2 3 + O 0.225500 0.879000 0.239500 ZrO2 3 + O 0.225500 0.871000 0.489500 ZrO2 3 + O 0.274500 0.629000 0.010500 ZrO2 3 + O 0.274500 0.621000 0.260500 ZrO2 3 + Zr 0.137900 0.520200 0.604450 ZrO2 4 + Zr 0.137900 0.729800 0.854450 ZrO2 4 + Zr 0.362100 0.770200 0.645550 ZrO2 4 + Zr 0.362100 0.979800 0.895550 ZrO2 4 + O 0.034500 0.671000 0.672500 ZrO2 4 + O 0.034500 0.579000 0.922500 ZrO2 4 + O 0.465500 0.921000 0.577500 ZrO2 4 + O 0.465500 0.829000 0.827500 ZrO2 4 + O 0.225500 0.879000 0.739500 ZrO2 4 + O 0.225500 0.871000 0.989500 ZrO2 4 + O 0.274500 0.629000 0.510500 ZrO2 4 + O 0.274500 0.621000 0.760500 ZrO2 4 + Zr 0.637900 0.020200 0.104450 ZrO2 5 + Zr 0.637900 0.229800 0.354450 ZrO2 5 + Zr 0.862100 0.270200 0.145550 ZrO2 5 + Zr 0.862100 0.479800 0.395550 ZrO2 5 + O 0.534500 0.171000 0.172500 ZrO2 5 + O 0.534500 0.079000 0.422500 ZrO2 5 + O 0.965500 0.421000 0.077500 ZrO2 5 + O 0.965500 0.329000 0.327500 ZrO2 5 + O 0.725500 0.379000 0.239500 ZrO2 5 + O 0.725500 0.371000 0.489500 ZrO2 5 + O 0.774500 0.129000 0.010500 ZrO2 5 + O 0.774500 0.121000 0.260500 ZrO2 5 + Zr 0.637900 0.020200 0.604450 ZrO2 6 + Zr 0.637900 0.229800 0.854450 ZrO2 6 + Zr 0.862100 0.270200 0.645550 ZrO2 6 + Zr 0.862100 0.479800 0.895550 ZrO2 6 + O 0.534500 0.171000 0.672500 ZrO2 6 + O 0.534500 0.079000 0.922500 ZrO2 6 + O 0.965500 0.421000 0.577500 ZrO2 6 + O 0.965500 0.329000 0.827500 ZrO2 6 + O 0.725500 0.379000 0.739500 ZrO2 6 + O 0.725500 0.371000 0.989500 ZrO2 6 + O 0.774500 0.129000 0.510500 ZrO2 6 + O 0.774500 0.121000 0.760500 ZrO2 6 + Zr 0.637900 0.520200 0.104450 ZrO2 7 + Zr 0.637900 0.729800 0.354450 ZrO2 7 + Zr 0.862100 0.770200 0.145550 ZrO2 7 + Zr 0.862100 0.979800 0.395550 ZrO2 7 + O 0.534500 0.671000 0.172500 ZrO2 7 + O 0.534500 0.579000 0.422500 ZrO2 7 + O 0.965500 0.921000 0.077500 ZrO2 7 + O 0.965500 0.829000 0.327500 ZrO2 7 + O 0.725500 0.879000 0.239500 ZrO2 7 + O 0.725500 0.871000 0.489500 ZrO2 7 + O 0.774500 0.629000 0.010500 ZrO2 7 + O 0.774500 0.621000 0.260500 ZrO2 7 + Zr 0.637900 0.520200 0.604450 ZrO2 8 + Zr 0.637900 0.729800 0.854450 ZrO2 8 + Zr 0.862100 0.770200 0.645550 ZrO2 8 + Zr 0.862100 0.979800 0.895550 ZrO2 8 + O 0.534500 0.671000 0.672500 ZrO2 8 + O 0.534500 0.579000 0.922500 ZrO2 8 + O 0.965500 0.921000 0.577500 ZrO2 8 + O 0.965500 0.829000 0.827500 ZrO2 8 + O 0.725500 0.879000 0.739500 ZrO2 8 + O 0.725500 0.871000 0.989500 ZrO2 8 + O 0.774500 0.629000 0.510500 ZrO2 8 + O 0.774500 0.621000 0.760500 ZrO2 8 + &END COORD + &PRINT + &ATOMIC_COORDINATES + &END ATOMIC_COORDINATES + &CELL + &END CELL + &KINDS + &END KINDS + &MOLECULES off + &END MOLECULES + &SYMMETRY off + &END SYMMETRY + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cell_sym_hexagonal_gamma_60.inp b/tests/Fist/regtest-opt/cell_sym_hexagonal_gamma_60.inp index 3953207bb2..0185fab4da 100644 --- a/tests/Fist/regtest-opt/cell_sym_hexagonal_gamma_60.inp +++ b/tests/Fist/regtest-opt/cell_sym_hexagonal_gamma_60.inp @@ -1,269 +1,268 @@ @SET cell_sym hexagonal_gamma_60 - &GLOBAL - PROJECT cell_sym_${cell_sym} - PRINT_LEVEL low - RUN_TYPE cell_opt + PRINT_LEVEL low + PROJECT cell_sym_${cell_sym} + RUN_TYPE cell_opt &END GLOBAL &MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 0.0 - KEEP_ANGLES no - KEEP_SYMMETRY yes - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER LBFGS - PRESSURE_TOLERANCE [bar] 100.0 - RMS_DR 0.0003 - RMS_FORCE 0.00003 - TYPE direct_cell_opt - &END CELL_OPT - &PRINT - &CELL on - &EACH - MD 1 - &END EACH - &END CELL - &RESTART on - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 1000 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS off - &EACH - MD 1 - &END EACH - &END STRESS - &STRUCTURE_DATA - POSITION 1..12 - POSITION_SCALED 1..12 - &END STRUCTURE_DATA - &TRAJECTORY - FORMAT xyz - &EACH - GEO_OPT 1 - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT + &CELL_OPT + EXTERNAL_PRESSURE [bar] 0.0 + KEEP_ANGLES no + KEEP_SYMMETRY yes + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER LBFGS + PRESSURE_TOLERANCE [bar] 100.0 + RMS_DR 0.0003 + RMS_FORCE 0.00003 + TYPE direct_cell_opt + &END CELL_OPT + &PRINT + &CELL on + &EACH + MD 1 + &END EACH + &END CELL + &RESTART on + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 1000 + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRESS off + &EACH + MD 1 + &END EACH + &END STRESS + &STRUCTURE_DATA + POSITION 1..12 + POSITION_SCALED 1..12 + &END STRUCTURE_DATA + &TRAJECTORY + FORMAT xyz + &EACH + GEO_OPT 1 + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES off + &EACH + MD 1 + &END EACH + &END VELOCITIES + &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR analytical - &MM - &FORCEFIELD - &SHELL O - CORE_CHARGE +0.077 - SHELL_CHARGE -2.077 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 27.29 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &SHELL Zr - CORE_CHARGE +2.65 - SHELL_CHARGE +1.35 - MASS_FRACTION 0.01 - SPRING [eV*angstrom^-2] 169.617 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &WILLIAMS - ATOMS O O - A [eV] 22764.30 - B [angstrom^-1] 1/0.1490 - C [eV*angstrom^6] 27.890 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS O Zr - A [eV] 985.869 - B [angstrom^-1] 1/0.3760 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS Zr Zr - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR analytical + &MM + &FORCEFIELD + &NONBONDED + &WILLIAMS + A [eV] 22764.30 + ATOMS O O + B [angstrom^-1] 1/0.1490 + C [eV*angstrom^6] 27.890 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 985.869 + ATOMS O Zr + B [angstrom^-1] 1/0.3760 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS Zr Zr + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +0.077 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -2.077 + SPRING [eV*angstrom^-2] 27.29 + &END SHELL + &SHELL Zr + CORE_CHARGE +2.65 + MASS_FRACTION 0.01 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE +1.35 + SPRING [eV*angstrom^-2] 169.617 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO off + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM &PRINT - &FF_INFO off - SPLINE_DATA - SPLINE_INFO - &END FF_INFO + &FORCES off + &END FORCES + &GRID_INFORMATION off + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + CELL_OPT 1 + GEO_OPT 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + GEO_OPT 1 + &END EACH + &END STRESS_TENSOR &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION off - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - CELL_OPT 1 - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 10.33800000 0.00000000 0.00000000 - B 0.00000000 10.46400000 0.00000000 - C -1.71705209 0.00000000 10.54309519 - SYMMETRY ${cell_sym} - &END CELL - &COORD - SCALED - Zr 0.137900 0.020200 0.104450 ZrO2 1 - Zr 0.137900 0.229800 0.354450 ZrO2 1 - Zr 0.362100 0.270200 0.145550 ZrO2 1 - Zr 0.362100 0.479800 0.395550 ZrO2 1 - O 0.034500 0.171000 0.172500 ZrO2 1 - O 0.034500 0.079000 0.422500 ZrO2 1 - O 0.465500 0.421000 0.077500 ZrO2 1 - O 0.465500 0.329000 0.327500 ZrO2 1 - O 0.225500 0.379000 0.239500 ZrO2 1 - O 0.225500 0.371000 0.489500 ZrO2 1 - O 0.274500 0.129000 0.010500 ZrO2 1 - O 0.274500 0.121000 0.260500 ZrO2 1 - Zr 0.137900 0.020200 0.604450 ZrO2 2 - Zr 0.137900 0.229800 0.854450 ZrO2 2 - Zr 0.362100 0.270200 0.645550 ZrO2 2 - Zr 0.362100 0.479800 0.895550 ZrO2 2 - O 0.034500 0.171000 0.672500 ZrO2 2 - O 0.034500 0.079000 0.922500 ZrO2 2 - O 0.465500 0.421000 0.577500 ZrO2 2 - O 0.465500 0.329000 0.827500 ZrO2 2 - O 0.225500 0.379000 0.739500 ZrO2 2 - O 0.225500 0.371000 0.989500 ZrO2 2 - O 0.274500 0.129000 0.510500 ZrO2 2 - O 0.274500 0.121000 0.760500 ZrO2 2 - Zr 0.137900 0.520200 0.104450 ZrO2 3 - Zr 0.137900 0.729800 0.354450 ZrO2 3 - Zr 0.362100 0.770200 0.145550 ZrO2 3 - Zr 0.362100 0.979800 0.395550 ZrO2 3 - O 0.034500 0.671000 0.172500 ZrO2 3 - O 0.034500 0.579000 0.422500 ZrO2 3 - O 0.465500 0.921000 0.077500 ZrO2 3 - O 0.465500 0.829000 0.327500 ZrO2 3 - O 0.225500 0.879000 0.239500 ZrO2 3 - O 0.225500 0.871000 0.489500 ZrO2 3 - O 0.274500 0.629000 0.010500 ZrO2 3 - O 0.274500 0.621000 0.260500 ZrO2 3 - Zr 0.137900 0.520200 0.604450 ZrO2 4 - Zr 0.137900 0.729800 0.854450 ZrO2 4 - Zr 0.362100 0.770200 0.645550 ZrO2 4 - Zr 0.362100 0.979800 0.895550 ZrO2 4 - O 0.034500 0.671000 0.672500 ZrO2 4 - O 0.034500 0.579000 0.922500 ZrO2 4 - O 0.465500 0.921000 0.577500 ZrO2 4 - O 0.465500 0.829000 0.827500 ZrO2 4 - O 0.225500 0.879000 0.739500 ZrO2 4 - O 0.225500 0.871000 0.989500 ZrO2 4 - O 0.274500 0.629000 0.510500 ZrO2 4 - O 0.274500 0.621000 0.760500 ZrO2 4 - Zr 0.637900 0.020200 0.104450 ZrO2 5 - Zr 0.637900 0.229800 0.354450 ZrO2 5 - Zr 0.862100 0.270200 0.145550 ZrO2 5 - Zr 0.862100 0.479800 0.395550 ZrO2 5 - O 0.534500 0.171000 0.172500 ZrO2 5 - O 0.534500 0.079000 0.422500 ZrO2 5 - O 0.965500 0.421000 0.077500 ZrO2 5 - O 0.965500 0.329000 0.327500 ZrO2 5 - O 0.725500 0.379000 0.239500 ZrO2 5 - O 0.725500 0.371000 0.489500 ZrO2 5 - O 0.774500 0.129000 0.010500 ZrO2 5 - O 0.774500 0.121000 0.260500 ZrO2 5 - Zr 0.637900 0.020200 0.604450 ZrO2 6 - Zr 0.637900 0.229800 0.854450 ZrO2 6 - Zr 0.862100 0.270200 0.645550 ZrO2 6 - Zr 0.862100 0.479800 0.895550 ZrO2 6 - O 0.534500 0.171000 0.672500 ZrO2 6 - O 0.534500 0.079000 0.922500 ZrO2 6 - O 0.965500 0.421000 0.577500 ZrO2 6 - O 0.965500 0.329000 0.827500 ZrO2 6 - O 0.725500 0.379000 0.739500 ZrO2 6 - O 0.725500 0.371000 0.989500 ZrO2 6 - O 0.774500 0.129000 0.510500 ZrO2 6 - O 0.774500 0.121000 0.760500 ZrO2 6 - Zr 0.637900 0.520200 0.104450 ZrO2 7 - Zr 0.637900 0.729800 0.354450 ZrO2 7 - Zr 0.862100 0.770200 0.145550 ZrO2 7 - Zr 0.862100 0.979800 0.395550 ZrO2 7 - O 0.534500 0.671000 0.172500 ZrO2 7 - O 0.534500 0.579000 0.422500 ZrO2 7 - O 0.965500 0.921000 0.077500 ZrO2 7 - O 0.965500 0.829000 0.327500 ZrO2 7 - O 0.725500 0.879000 0.239500 ZrO2 7 - O 0.725500 0.871000 0.489500 ZrO2 7 - O 0.774500 0.629000 0.010500 ZrO2 7 - O 0.774500 0.621000 0.260500 ZrO2 7 - Zr 0.637900 0.520200 0.604450 ZrO2 8 - Zr 0.637900 0.729800 0.854450 ZrO2 8 - Zr 0.862100 0.770200 0.645550 ZrO2 8 - Zr 0.862100 0.979800 0.895550 ZrO2 8 - O 0.534500 0.671000 0.672500 ZrO2 8 - O 0.534500 0.579000 0.922500 ZrO2 8 - O 0.965500 0.921000 0.577500 ZrO2 8 - O 0.965500 0.829000 0.827500 ZrO2 8 - O 0.725500 0.879000 0.739500 ZrO2 8 - O 0.725500 0.871000 0.989500 ZrO2 8 - O 0.774500 0.629000 0.510500 ZrO2 8 - O 0.774500 0.621000 0.760500 ZrO2 8 - &END COORD - &PRINT - &ATOMIC_COORDINATES - &END ATOMIC_COORDINATES - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES off - &END MOLECULES - &SYMMETRY off - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + A 10.33800000 0.00000000 0.00000000 + B 0.00000000 10.46400000 0.00000000 + C -1.71705209 0.00000000 10.54309519 + SYMMETRY ${cell_sym} + &END CELL + &COORD + SCALED + Zr 0.137900 0.020200 0.104450 ZrO2 1 + Zr 0.137900 0.229800 0.354450 ZrO2 1 + Zr 0.362100 0.270200 0.145550 ZrO2 1 + Zr 0.362100 0.479800 0.395550 ZrO2 1 + O 0.034500 0.171000 0.172500 ZrO2 1 + O 0.034500 0.079000 0.422500 ZrO2 1 + O 0.465500 0.421000 0.077500 ZrO2 1 + O 0.465500 0.329000 0.327500 ZrO2 1 + O 0.225500 0.379000 0.239500 ZrO2 1 + O 0.225500 0.371000 0.489500 ZrO2 1 + O 0.274500 0.129000 0.010500 ZrO2 1 + O 0.274500 0.121000 0.260500 ZrO2 1 + Zr 0.137900 0.020200 0.604450 ZrO2 2 + Zr 0.137900 0.229800 0.854450 ZrO2 2 + Zr 0.362100 0.270200 0.645550 ZrO2 2 + Zr 0.362100 0.479800 0.895550 ZrO2 2 + O 0.034500 0.171000 0.672500 ZrO2 2 + O 0.034500 0.079000 0.922500 ZrO2 2 + O 0.465500 0.421000 0.577500 ZrO2 2 + O 0.465500 0.329000 0.827500 ZrO2 2 + O 0.225500 0.379000 0.739500 ZrO2 2 + O 0.225500 0.371000 0.989500 ZrO2 2 + O 0.274500 0.129000 0.510500 ZrO2 2 + O 0.274500 0.121000 0.760500 ZrO2 2 + Zr 0.137900 0.520200 0.104450 ZrO2 3 + Zr 0.137900 0.729800 0.354450 ZrO2 3 + Zr 0.362100 0.770200 0.145550 ZrO2 3 + Zr 0.362100 0.979800 0.395550 ZrO2 3 + O 0.034500 0.671000 0.172500 ZrO2 3 + O 0.034500 0.579000 0.422500 ZrO2 3 + O 0.465500 0.921000 0.077500 ZrO2 3 + O 0.465500 0.829000 0.327500 ZrO2 3 + O 0.225500 0.879000 0.239500 ZrO2 3 + O 0.225500 0.871000 0.489500 ZrO2 3 + O 0.274500 0.629000 0.010500 ZrO2 3 + O 0.274500 0.621000 0.260500 ZrO2 3 + Zr 0.137900 0.520200 0.604450 ZrO2 4 + Zr 0.137900 0.729800 0.854450 ZrO2 4 + Zr 0.362100 0.770200 0.645550 ZrO2 4 + Zr 0.362100 0.979800 0.895550 ZrO2 4 + O 0.034500 0.671000 0.672500 ZrO2 4 + O 0.034500 0.579000 0.922500 ZrO2 4 + O 0.465500 0.921000 0.577500 ZrO2 4 + O 0.465500 0.829000 0.827500 ZrO2 4 + O 0.225500 0.879000 0.739500 ZrO2 4 + O 0.225500 0.871000 0.989500 ZrO2 4 + O 0.274500 0.629000 0.510500 ZrO2 4 + O 0.274500 0.621000 0.760500 ZrO2 4 + Zr 0.637900 0.020200 0.104450 ZrO2 5 + Zr 0.637900 0.229800 0.354450 ZrO2 5 + Zr 0.862100 0.270200 0.145550 ZrO2 5 + Zr 0.862100 0.479800 0.395550 ZrO2 5 + O 0.534500 0.171000 0.172500 ZrO2 5 + O 0.534500 0.079000 0.422500 ZrO2 5 + O 0.965500 0.421000 0.077500 ZrO2 5 + O 0.965500 0.329000 0.327500 ZrO2 5 + O 0.725500 0.379000 0.239500 ZrO2 5 + O 0.725500 0.371000 0.489500 ZrO2 5 + O 0.774500 0.129000 0.010500 ZrO2 5 + O 0.774500 0.121000 0.260500 ZrO2 5 + Zr 0.637900 0.020200 0.604450 ZrO2 6 + Zr 0.637900 0.229800 0.854450 ZrO2 6 + Zr 0.862100 0.270200 0.645550 ZrO2 6 + Zr 0.862100 0.479800 0.895550 ZrO2 6 + O 0.534500 0.171000 0.672500 ZrO2 6 + O 0.534500 0.079000 0.922500 ZrO2 6 + O 0.965500 0.421000 0.577500 ZrO2 6 + O 0.965500 0.329000 0.827500 ZrO2 6 + O 0.725500 0.379000 0.739500 ZrO2 6 + O 0.725500 0.371000 0.989500 ZrO2 6 + O 0.774500 0.129000 0.510500 ZrO2 6 + O 0.774500 0.121000 0.760500 ZrO2 6 + Zr 0.637900 0.520200 0.104450 ZrO2 7 + Zr 0.637900 0.729800 0.354450 ZrO2 7 + Zr 0.862100 0.770200 0.145550 ZrO2 7 + Zr 0.862100 0.979800 0.395550 ZrO2 7 + O 0.534500 0.671000 0.172500 ZrO2 7 + O 0.534500 0.579000 0.422500 ZrO2 7 + O 0.965500 0.921000 0.077500 ZrO2 7 + O 0.965500 0.829000 0.327500 ZrO2 7 + O 0.725500 0.879000 0.239500 ZrO2 7 + O 0.725500 0.871000 0.489500 ZrO2 7 + O 0.774500 0.629000 0.010500 ZrO2 7 + O 0.774500 0.621000 0.260500 ZrO2 7 + Zr 0.637900 0.520200 0.604450 ZrO2 8 + Zr 0.637900 0.729800 0.854450 ZrO2 8 + Zr 0.862100 0.770200 0.645550 ZrO2 8 + Zr 0.862100 0.979800 0.895550 ZrO2 8 + O 0.534500 0.671000 0.672500 ZrO2 8 + O 0.534500 0.579000 0.922500 ZrO2 8 + O 0.965500 0.921000 0.577500 ZrO2 8 + O 0.965500 0.829000 0.827500 ZrO2 8 + O 0.725500 0.879000 0.739500 ZrO2 8 + O 0.725500 0.871000 0.989500 ZrO2 8 + O 0.774500 0.629000 0.510500 ZrO2 8 + O 0.774500 0.621000 0.760500 ZrO2 8 + &END COORD + &PRINT + &ATOMIC_COORDINATES + &END ATOMIC_COORDINATES + &CELL + &END CELL + &KINDS + &END KINDS + &MOLECULES off + &END MOLECULES + &SYMMETRY off + &END SYMMETRY + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cell_sym_monoclinic.inp b/tests/Fist/regtest-opt/cell_sym_monoclinic.inp index a1e9d4b39a..c79b14426b 100644 --- a/tests/Fist/regtest-opt/cell_sym_monoclinic.inp +++ b/tests/Fist/regtest-opt/cell_sym_monoclinic.inp @@ -1,269 +1,268 @@ @SET cell_sym monoclinic - &GLOBAL - PROJECT cell_sym_${cell_sym} - PRINT_LEVEL low - RUN_TYPE cell_opt + PRINT_LEVEL low + PROJECT cell_sym_${cell_sym} + RUN_TYPE cell_opt &END GLOBAL &MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 0.0 - KEEP_ANGLES no - KEEP_SYMMETRY yes - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER LBFGS - PRESSURE_TOLERANCE [bar] 100.0 - RMS_DR 0.0003 - RMS_FORCE 0.00003 - TYPE direct_cell_opt - &END CELL_OPT - &PRINT - &CELL on - &EACH - MD 1 - &END EACH - &END CELL - &RESTART on - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 1000 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS off - &EACH - MD 1 - &END EACH - &END STRESS - &STRUCTURE_DATA - POSITION 1..12 - POSITION_SCALED 1..12 - &END STRUCTURE_DATA - &TRAJECTORY - FORMAT xyz - &EACH - GEO_OPT 1 - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT + &CELL_OPT + EXTERNAL_PRESSURE [bar] 0.0 + KEEP_ANGLES no + KEEP_SYMMETRY yes + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER LBFGS + PRESSURE_TOLERANCE [bar] 100.0 + RMS_DR 0.0003 + RMS_FORCE 0.00003 + TYPE direct_cell_opt + &END CELL_OPT + &PRINT + &CELL on + &EACH + MD 1 + &END EACH + &END CELL + &RESTART on + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 1000 + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRESS off + &EACH + MD 1 + &END EACH + &END STRESS + &STRUCTURE_DATA + POSITION 1..12 + POSITION_SCALED 1..12 + &END STRUCTURE_DATA + &TRAJECTORY + FORMAT xyz + &EACH + GEO_OPT 1 + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES off + &EACH + MD 1 + &END EACH + &END VELOCITIES + &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR analytical - &MM - &FORCEFIELD - &SHELL O - CORE_CHARGE +0.077 - SHELL_CHARGE -2.077 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 27.29 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &SHELL Zr - CORE_CHARGE +2.65 - SHELL_CHARGE +1.35 - MASS_FRACTION 0.01 - SPRING [eV*angstrom^-2] 169.617 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &WILLIAMS - ATOMS O O - A [eV] 22764.30 - B [angstrom^-1] 1/0.1490 - C [eV*angstrom^6] 27.890 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS O Zr - A [eV] 985.869 - B [angstrom^-1] 1/0.3760 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS Zr Zr - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR analytical + &MM + &FORCEFIELD + &NONBONDED + &WILLIAMS + A [eV] 22764.30 + ATOMS O O + B [angstrom^-1] 1/0.1490 + C [eV*angstrom^6] 27.890 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 985.869 + ATOMS O Zr + B [angstrom^-1] 1/0.3760 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS Zr Zr + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +0.077 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -2.077 + SPRING [eV*angstrom^-2] 27.29 + &END SHELL + &SHELL Zr + CORE_CHARGE +2.65 + MASS_FRACTION 0.01 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE +1.35 + SPRING [eV*angstrom^-2] 169.617 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO off + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM &PRINT - &FF_INFO off - SPLINE_DATA - SPLINE_INFO - &END FF_INFO + &FORCES off + &END FORCES + &GRID_INFORMATION off + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + CELL_OPT 1 + GEO_OPT 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + GEO_OPT 1 + &END EACH + &END STRESS_TENSOR &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION off - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - CELL_OPT 1 - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 10.33800000 0.00000000 0.00000000 - B 0.00000000 10.46400000 0.00000000 - C -1.71705209 0.00000000 10.54309519 - SYMMETRY ${cell_sym} - &END CELL - &COORD - SCALED - Zr 0.137900 0.020200 0.104450 ZrO2 1 - Zr 0.137900 0.229800 0.354450 ZrO2 1 - Zr 0.362100 0.270200 0.145550 ZrO2 1 - Zr 0.362100 0.479800 0.395550 ZrO2 1 - O 0.034500 0.171000 0.172500 ZrO2 1 - O 0.034500 0.079000 0.422500 ZrO2 1 - O 0.465500 0.421000 0.077500 ZrO2 1 - O 0.465500 0.329000 0.327500 ZrO2 1 - O 0.225500 0.379000 0.239500 ZrO2 1 - O 0.225500 0.371000 0.489500 ZrO2 1 - O 0.274500 0.129000 0.010500 ZrO2 1 - O 0.274500 0.121000 0.260500 ZrO2 1 - Zr 0.137900 0.020200 0.604450 ZrO2 2 - Zr 0.137900 0.229800 0.854450 ZrO2 2 - Zr 0.362100 0.270200 0.645550 ZrO2 2 - Zr 0.362100 0.479800 0.895550 ZrO2 2 - O 0.034500 0.171000 0.672500 ZrO2 2 - O 0.034500 0.079000 0.922500 ZrO2 2 - O 0.465500 0.421000 0.577500 ZrO2 2 - O 0.465500 0.329000 0.827500 ZrO2 2 - O 0.225500 0.379000 0.739500 ZrO2 2 - O 0.225500 0.371000 0.989500 ZrO2 2 - O 0.274500 0.129000 0.510500 ZrO2 2 - O 0.274500 0.121000 0.760500 ZrO2 2 - Zr 0.137900 0.520200 0.104450 ZrO2 3 - Zr 0.137900 0.729800 0.354450 ZrO2 3 - Zr 0.362100 0.770200 0.145550 ZrO2 3 - Zr 0.362100 0.979800 0.395550 ZrO2 3 - O 0.034500 0.671000 0.172500 ZrO2 3 - O 0.034500 0.579000 0.422500 ZrO2 3 - O 0.465500 0.921000 0.077500 ZrO2 3 - O 0.465500 0.829000 0.327500 ZrO2 3 - O 0.225500 0.879000 0.239500 ZrO2 3 - O 0.225500 0.871000 0.489500 ZrO2 3 - O 0.274500 0.629000 0.010500 ZrO2 3 - O 0.274500 0.621000 0.260500 ZrO2 3 - Zr 0.137900 0.520200 0.604450 ZrO2 4 - Zr 0.137900 0.729800 0.854450 ZrO2 4 - Zr 0.362100 0.770200 0.645550 ZrO2 4 - Zr 0.362100 0.979800 0.895550 ZrO2 4 - O 0.034500 0.671000 0.672500 ZrO2 4 - O 0.034500 0.579000 0.922500 ZrO2 4 - O 0.465500 0.921000 0.577500 ZrO2 4 - O 0.465500 0.829000 0.827500 ZrO2 4 - O 0.225500 0.879000 0.739500 ZrO2 4 - O 0.225500 0.871000 0.989500 ZrO2 4 - O 0.274500 0.629000 0.510500 ZrO2 4 - O 0.274500 0.621000 0.760500 ZrO2 4 - Zr 0.637900 0.020200 0.104450 ZrO2 5 - Zr 0.637900 0.229800 0.354450 ZrO2 5 - Zr 0.862100 0.270200 0.145550 ZrO2 5 - Zr 0.862100 0.479800 0.395550 ZrO2 5 - O 0.534500 0.171000 0.172500 ZrO2 5 - O 0.534500 0.079000 0.422500 ZrO2 5 - O 0.965500 0.421000 0.077500 ZrO2 5 - O 0.965500 0.329000 0.327500 ZrO2 5 - O 0.725500 0.379000 0.239500 ZrO2 5 - O 0.725500 0.371000 0.489500 ZrO2 5 - O 0.774500 0.129000 0.010500 ZrO2 5 - O 0.774500 0.121000 0.260500 ZrO2 5 - Zr 0.637900 0.020200 0.604450 ZrO2 6 - Zr 0.637900 0.229800 0.854450 ZrO2 6 - Zr 0.862100 0.270200 0.645550 ZrO2 6 - Zr 0.862100 0.479800 0.895550 ZrO2 6 - O 0.534500 0.171000 0.672500 ZrO2 6 - O 0.534500 0.079000 0.922500 ZrO2 6 - O 0.965500 0.421000 0.577500 ZrO2 6 - O 0.965500 0.329000 0.827500 ZrO2 6 - O 0.725500 0.379000 0.739500 ZrO2 6 - O 0.725500 0.371000 0.989500 ZrO2 6 - O 0.774500 0.129000 0.510500 ZrO2 6 - O 0.774500 0.121000 0.760500 ZrO2 6 - Zr 0.637900 0.520200 0.104450 ZrO2 7 - Zr 0.637900 0.729800 0.354450 ZrO2 7 - Zr 0.862100 0.770200 0.145550 ZrO2 7 - Zr 0.862100 0.979800 0.395550 ZrO2 7 - O 0.534500 0.671000 0.172500 ZrO2 7 - O 0.534500 0.579000 0.422500 ZrO2 7 - O 0.965500 0.921000 0.077500 ZrO2 7 - O 0.965500 0.829000 0.327500 ZrO2 7 - O 0.725500 0.879000 0.239500 ZrO2 7 - O 0.725500 0.871000 0.489500 ZrO2 7 - O 0.774500 0.629000 0.010500 ZrO2 7 - O 0.774500 0.621000 0.260500 ZrO2 7 - Zr 0.637900 0.520200 0.604450 ZrO2 8 - Zr 0.637900 0.729800 0.854450 ZrO2 8 - Zr 0.862100 0.770200 0.645550 ZrO2 8 - Zr 0.862100 0.979800 0.895550 ZrO2 8 - O 0.534500 0.671000 0.672500 ZrO2 8 - O 0.534500 0.579000 0.922500 ZrO2 8 - O 0.965500 0.921000 0.577500 ZrO2 8 - O 0.965500 0.829000 0.827500 ZrO2 8 - O 0.725500 0.879000 0.739500 ZrO2 8 - O 0.725500 0.871000 0.989500 ZrO2 8 - O 0.774500 0.629000 0.510500 ZrO2 8 - O 0.774500 0.621000 0.760500 ZrO2 8 - &END COORD - &PRINT - &ATOMIC_COORDINATES - &END ATOMIC_COORDINATES - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES off - &END MOLECULES - &SYMMETRY off - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + A 10.33800000 0.00000000 0.00000000 + B 0.00000000 10.46400000 0.00000000 + C -1.71705209 0.00000000 10.54309519 + SYMMETRY ${cell_sym} + &END CELL + &COORD + SCALED + Zr 0.137900 0.020200 0.104450 ZrO2 1 + Zr 0.137900 0.229800 0.354450 ZrO2 1 + Zr 0.362100 0.270200 0.145550 ZrO2 1 + Zr 0.362100 0.479800 0.395550 ZrO2 1 + O 0.034500 0.171000 0.172500 ZrO2 1 + O 0.034500 0.079000 0.422500 ZrO2 1 + O 0.465500 0.421000 0.077500 ZrO2 1 + O 0.465500 0.329000 0.327500 ZrO2 1 + O 0.225500 0.379000 0.239500 ZrO2 1 + O 0.225500 0.371000 0.489500 ZrO2 1 + O 0.274500 0.129000 0.010500 ZrO2 1 + O 0.274500 0.121000 0.260500 ZrO2 1 + Zr 0.137900 0.020200 0.604450 ZrO2 2 + Zr 0.137900 0.229800 0.854450 ZrO2 2 + Zr 0.362100 0.270200 0.645550 ZrO2 2 + Zr 0.362100 0.479800 0.895550 ZrO2 2 + O 0.034500 0.171000 0.672500 ZrO2 2 + O 0.034500 0.079000 0.922500 ZrO2 2 + O 0.465500 0.421000 0.577500 ZrO2 2 + O 0.465500 0.329000 0.827500 ZrO2 2 + O 0.225500 0.379000 0.739500 ZrO2 2 + O 0.225500 0.371000 0.989500 ZrO2 2 + O 0.274500 0.129000 0.510500 ZrO2 2 + O 0.274500 0.121000 0.760500 ZrO2 2 + Zr 0.137900 0.520200 0.104450 ZrO2 3 + Zr 0.137900 0.729800 0.354450 ZrO2 3 + Zr 0.362100 0.770200 0.145550 ZrO2 3 + Zr 0.362100 0.979800 0.395550 ZrO2 3 + O 0.034500 0.671000 0.172500 ZrO2 3 + O 0.034500 0.579000 0.422500 ZrO2 3 + O 0.465500 0.921000 0.077500 ZrO2 3 + O 0.465500 0.829000 0.327500 ZrO2 3 + O 0.225500 0.879000 0.239500 ZrO2 3 + O 0.225500 0.871000 0.489500 ZrO2 3 + O 0.274500 0.629000 0.010500 ZrO2 3 + O 0.274500 0.621000 0.260500 ZrO2 3 + Zr 0.137900 0.520200 0.604450 ZrO2 4 + Zr 0.137900 0.729800 0.854450 ZrO2 4 + Zr 0.362100 0.770200 0.645550 ZrO2 4 + Zr 0.362100 0.979800 0.895550 ZrO2 4 + O 0.034500 0.671000 0.672500 ZrO2 4 + O 0.034500 0.579000 0.922500 ZrO2 4 + O 0.465500 0.921000 0.577500 ZrO2 4 + O 0.465500 0.829000 0.827500 ZrO2 4 + O 0.225500 0.879000 0.739500 ZrO2 4 + O 0.225500 0.871000 0.989500 ZrO2 4 + O 0.274500 0.629000 0.510500 ZrO2 4 + O 0.274500 0.621000 0.760500 ZrO2 4 + Zr 0.637900 0.020200 0.104450 ZrO2 5 + Zr 0.637900 0.229800 0.354450 ZrO2 5 + Zr 0.862100 0.270200 0.145550 ZrO2 5 + Zr 0.862100 0.479800 0.395550 ZrO2 5 + O 0.534500 0.171000 0.172500 ZrO2 5 + O 0.534500 0.079000 0.422500 ZrO2 5 + O 0.965500 0.421000 0.077500 ZrO2 5 + O 0.965500 0.329000 0.327500 ZrO2 5 + O 0.725500 0.379000 0.239500 ZrO2 5 + O 0.725500 0.371000 0.489500 ZrO2 5 + O 0.774500 0.129000 0.010500 ZrO2 5 + O 0.774500 0.121000 0.260500 ZrO2 5 + Zr 0.637900 0.020200 0.604450 ZrO2 6 + Zr 0.637900 0.229800 0.854450 ZrO2 6 + Zr 0.862100 0.270200 0.645550 ZrO2 6 + Zr 0.862100 0.479800 0.895550 ZrO2 6 + O 0.534500 0.171000 0.672500 ZrO2 6 + O 0.534500 0.079000 0.922500 ZrO2 6 + O 0.965500 0.421000 0.577500 ZrO2 6 + O 0.965500 0.329000 0.827500 ZrO2 6 + O 0.725500 0.379000 0.739500 ZrO2 6 + O 0.725500 0.371000 0.989500 ZrO2 6 + O 0.774500 0.129000 0.510500 ZrO2 6 + O 0.774500 0.121000 0.760500 ZrO2 6 + Zr 0.637900 0.520200 0.104450 ZrO2 7 + Zr 0.637900 0.729800 0.354450 ZrO2 7 + Zr 0.862100 0.770200 0.145550 ZrO2 7 + Zr 0.862100 0.979800 0.395550 ZrO2 7 + O 0.534500 0.671000 0.172500 ZrO2 7 + O 0.534500 0.579000 0.422500 ZrO2 7 + O 0.965500 0.921000 0.077500 ZrO2 7 + O 0.965500 0.829000 0.327500 ZrO2 7 + O 0.725500 0.879000 0.239500 ZrO2 7 + O 0.725500 0.871000 0.489500 ZrO2 7 + O 0.774500 0.629000 0.010500 ZrO2 7 + O 0.774500 0.621000 0.260500 ZrO2 7 + Zr 0.637900 0.520200 0.604450 ZrO2 8 + Zr 0.637900 0.729800 0.854450 ZrO2 8 + Zr 0.862100 0.770200 0.645550 ZrO2 8 + Zr 0.862100 0.979800 0.895550 ZrO2 8 + O 0.534500 0.671000 0.672500 ZrO2 8 + O 0.534500 0.579000 0.922500 ZrO2 8 + O 0.965500 0.921000 0.577500 ZrO2 8 + O 0.965500 0.829000 0.827500 ZrO2 8 + O 0.725500 0.879000 0.739500 ZrO2 8 + O 0.725500 0.871000 0.989500 ZrO2 8 + O 0.774500 0.629000 0.510500 ZrO2 8 + O 0.774500 0.621000 0.760500 ZrO2 8 + &END COORD + &PRINT + &ATOMIC_COORDINATES + &END ATOMIC_COORDINATES + &CELL + &END CELL + &KINDS + &END KINDS + &MOLECULES off + &END MOLECULES + &SYMMETRY off + &END SYMMETRY + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cell_sym_monoclinic_gamma_ab.inp b/tests/Fist/regtest-opt/cell_sym_monoclinic_gamma_ab.inp index 4e8b302e23..95d268dc0d 100644 --- a/tests/Fist/regtest-opt/cell_sym_monoclinic_gamma_ab.inp +++ b/tests/Fist/regtest-opt/cell_sym_monoclinic_gamma_ab.inp @@ -1,269 +1,268 @@ @SET cell_sym monoclinic_gamma_ab - &GLOBAL - PROJECT cell_sym_${cell_sym} - PRINT_LEVEL low - RUN_TYPE cell_opt + PRINT_LEVEL low + PROJECT cell_sym_${cell_sym} + RUN_TYPE cell_opt &END GLOBAL &MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 0.0 - KEEP_ANGLES no - KEEP_SYMMETRY yes - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER LBFGS - PRESSURE_TOLERANCE [bar] 100.0 - RMS_DR 0.0003 - RMS_FORCE 0.00003 - TYPE direct_cell_opt - &END CELL_OPT - &PRINT - &CELL on - &EACH - MD 1 - &END EACH - &END CELL - &RESTART on - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 1000 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS off - &EACH - MD 1 - &END EACH - &END STRESS - &STRUCTURE_DATA - POSITION 1..12 - POSITION_SCALED 1..12 - &END STRUCTURE_DATA - &TRAJECTORY - FORMAT xyz - &EACH - GEO_OPT 1 - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT + &CELL_OPT + EXTERNAL_PRESSURE [bar] 0.0 + KEEP_ANGLES no + KEEP_SYMMETRY yes + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER LBFGS + PRESSURE_TOLERANCE [bar] 100.0 + RMS_DR 0.0003 + RMS_FORCE 0.00003 + TYPE direct_cell_opt + &END CELL_OPT + &PRINT + &CELL on + &EACH + MD 1 + &END EACH + &END CELL + &RESTART on + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 1000 + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRESS off + &EACH + MD 1 + &END EACH + &END STRESS + &STRUCTURE_DATA + POSITION 1..12 + POSITION_SCALED 1..12 + &END STRUCTURE_DATA + &TRAJECTORY + FORMAT xyz + &EACH + GEO_OPT 1 + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES off + &EACH + MD 1 + &END EACH + &END VELOCITIES + &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR analytical - &MM - &FORCEFIELD - &SHELL O - CORE_CHARGE +0.077 - SHELL_CHARGE -2.077 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 27.29 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &SHELL Zr - CORE_CHARGE +2.65 - SHELL_CHARGE +1.35 - MASS_FRACTION 0.01 - SPRING [eV*angstrom^-2] 169.617 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &WILLIAMS - ATOMS O O - A [eV] 22764.30 - B [angstrom^-1] 1/0.1490 - C [eV*angstrom^6] 27.890 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS O Zr - A [eV] 985.869 - B [angstrom^-1] 1/0.3760 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS Zr Zr - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR analytical + &MM + &FORCEFIELD + &NONBONDED + &WILLIAMS + A [eV] 22764.30 + ATOMS O O + B [angstrom^-1] 1/0.1490 + C [eV*angstrom^6] 27.890 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 985.869 + ATOMS O Zr + B [angstrom^-1] 1/0.3760 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS Zr Zr + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +0.077 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -2.077 + SPRING [eV*angstrom^-2] 27.29 + &END SHELL + &SHELL Zr + CORE_CHARGE +2.65 + MASS_FRACTION 0.01 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE +1.35 + SPRING [eV*angstrom^-2] 169.617 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO off + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM &PRINT - &FF_INFO off - SPLINE_DATA - SPLINE_INFO - &END FF_INFO + &FORCES off + &END FORCES + &GRID_INFORMATION off + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + CELL_OPT 1 + GEO_OPT 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + GEO_OPT 1 + &END EACH + &END STRESS_TENSOR &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION off - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - CELL_OPT 1 - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 10.33800000 0.00000000 0.00000000 - B 2.53600000 10.46400000 0.00000000 - C -1.71705209 1.24500000 10.54309519 - SYMMETRY ${cell_sym} - &END CELL - &COORD - SCALED - Zr 0.137900 0.020200 0.104450 ZrO2 1 - Zr 0.137900 0.229800 0.354450 ZrO2 1 - Zr 0.362100 0.270200 0.145550 ZrO2 1 - Zr 0.362100 0.479800 0.395550 ZrO2 1 - O 0.034500 0.171000 0.172500 ZrO2 1 - O 0.034500 0.079000 0.422500 ZrO2 1 - O 0.465500 0.421000 0.077500 ZrO2 1 - O 0.465500 0.329000 0.327500 ZrO2 1 - O 0.225500 0.379000 0.239500 ZrO2 1 - O 0.225500 0.371000 0.489500 ZrO2 1 - O 0.274500 0.129000 0.010500 ZrO2 1 - O 0.274500 0.121000 0.260500 ZrO2 1 - Zr 0.137900 0.020200 0.604450 ZrO2 2 - Zr 0.137900 0.229800 0.854450 ZrO2 2 - Zr 0.362100 0.270200 0.645550 ZrO2 2 - Zr 0.362100 0.479800 0.895550 ZrO2 2 - O 0.034500 0.171000 0.672500 ZrO2 2 - O 0.034500 0.079000 0.922500 ZrO2 2 - O 0.465500 0.421000 0.577500 ZrO2 2 - O 0.465500 0.329000 0.827500 ZrO2 2 - O 0.225500 0.379000 0.739500 ZrO2 2 - O 0.225500 0.371000 0.989500 ZrO2 2 - O 0.274500 0.129000 0.510500 ZrO2 2 - O 0.274500 0.121000 0.760500 ZrO2 2 - Zr 0.137900 0.520200 0.104450 ZrO2 3 - Zr 0.137900 0.729800 0.354450 ZrO2 3 - Zr 0.362100 0.770200 0.145550 ZrO2 3 - Zr 0.362100 0.979800 0.395550 ZrO2 3 - O 0.034500 0.671000 0.172500 ZrO2 3 - O 0.034500 0.579000 0.422500 ZrO2 3 - O 0.465500 0.921000 0.077500 ZrO2 3 - O 0.465500 0.829000 0.327500 ZrO2 3 - O 0.225500 0.879000 0.239500 ZrO2 3 - O 0.225500 0.871000 0.489500 ZrO2 3 - O 0.274500 0.629000 0.010500 ZrO2 3 - O 0.274500 0.621000 0.260500 ZrO2 3 - Zr 0.137900 0.520200 0.604450 ZrO2 4 - Zr 0.137900 0.729800 0.854450 ZrO2 4 - Zr 0.362100 0.770200 0.645550 ZrO2 4 - Zr 0.362100 0.979800 0.895550 ZrO2 4 - O 0.034500 0.671000 0.672500 ZrO2 4 - O 0.034500 0.579000 0.922500 ZrO2 4 - O 0.465500 0.921000 0.577500 ZrO2 4 - O 0.465500 0.829000 0.827500 ZrO2 4 - O 0.225500 0.879000 0.739500 ZrO2 4 - O 0.225500 0.871000 0.989500 ZrO2 4 - O 0.274500 0.629000 0.510500 ZrO2 4 - O 0.274500 0.621000 0.760500 ZrO2 4 - Zr 0.637900 0.020200 0.104450 ZrO2 5 - Zr 0.637900 0.229800 0.354450 ZrO2 5 - Zr 0.862100 0.270200 0.145550 ZrO2 5 - Zr 0.862100 0.479800 0.395550 ZrO2 5 - O 0.534500 0.171000 0.172500 ZrO2 5 - O 0.534500 0.079000 0.422500 ZrO2 5 - O 0.965500 0.421000 0.077500 ZrO2 5 - O 0.965500 0.329000 0.327500 ZrO2 5 - O 0.725500 0.379000 0.239500 ZrO2 5 - O 0.725500 0.371000 0.489500 ZrO2 5 - O 0.774500 0.129000 0.010500 ZrO2 5 - O 0.774500 0.121000 0.260500 ZrO2 5 - Zr 0.637900 0.020200 0.604450 ZrO2 6 - Zr 0.637900 0.229800 0.854450 ZrO2 6 - Zr 0.862100 0.270200 0.645550 ZrO2 6 - Zr 0.862100 0.479800 0.895550 ZrO2 6 - O 0.534500 0.171000 0.672500 ZrO2 6 - O 0.534500 0.079000 0.922500 ZrO2 6 - O 0.965500 0.421000 0.577500 ZrO2 6 - O 0.965500 0.329000 0.827500 ZrO2 6 - O 0.725500 0.379000 0.739500 ZrO2 6 - O 0.725500 0.371000 0.989500 ZrO2 6 - O 0.774500 0.129000 0.510500 ZrO2 6 - O 0.774500 0.121000 0.760500 ZrO2 6 - Zr 0.637900 0.520200 0.104450 ZrO2 7 - Zr 0.637900 0.729800 0.354450 ZrO2 7 - Zr 0.862100 0.770200 0.145550 ZrO2 7 - Zr 0.862100 0.979800 0.395550 ZrO2 7 - O 0.534500 0.671000 0.172500 ZrO2 7 - O 0.534500 0.579000 0.422500 ZrO2 7 - O 0.965500 0.921000 0.077500 ZrO2 7 - O 0.965500 0.829000 0.327500 ZrO2 7 - O 0.725500 0.879000 0.239500 ZrO2 7 - O 0.725500 0.871000 0.489500 ZrO2 7 - O 0.774500 0.629000 0.010500 ZrO2 7 - O 0.774500 0.621000 0.260500 ZrO2 7 - Zr 0.637900 0.520200 0.604450 ZrO2 8 - Zr 0.637900 0.729800 0.854450 ZrO2 8 - Zr 0.862100 0.770200 0.645550 ZrO2 8 - Zr 0.862100 0.979800 0.895550 ZrO2 8 - O 0.534500 0.671000 0.672500 ZrO2 8 - O 0.534500 0.579000 0.922500 ZrO2 8 - O 0.965500 0.921000 0.577500 ZrO2 8 - O 0.965500 0.829000 0.827500 ZrO2 8 - O 0.725500 0.879000 0.739500 ZrO2 8 - O 0.725500 0.871000 0.989500 ZrO2 8 - O 0.774500 0.629000 0.510500 ZrO2 8 - O 0.774500 0.621000 0.760500 ZrO2 8 - &END COORD - &PRINT - &ATOMIC_COORDINATES - &END ATOMIC_COORDINATES - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES off - &END MOLECULES - &SYMMETRY off - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + A 10.33800000 0.00000000 0.00000000 + B 2.53600000 10.46400000 0.00000000 + C -1.71705209 1.24500000 10.54309519 + SYMMETRY ${cell_sym} + &END CELL + &COORD + SCALED + Zr 0.137900 0.020200 0.104450 ZrO2 1 + Zr 0.137900 0.229800 0.354450 ZrO2 1 + Zr 0.362100 0.270200 0.145550 ZrO2 1 + Zr 0.362100 0.479800 0.395550 ZrO2 1 + O 0.034500 0.171000 0.172500 ZrO2 1 + O 0.034500 0.079000 0.422500 ZrO2 1 + O 0.465500 0.421000 0.077500 ZrO2 1 + O 0.465500 0.329000 0.327500 ZrO2 1 + O 0.225500 0.379000 0.239500 ZrO2 1 + O 0.225500 0.371000 0.489500 ZrO2 1 + O 0.274500 0.129000 0.010500 ZrO2 1 + O 0.274500 0.121000 0.260500 ZrO2 1 + Zr 0.137900 0.020200 0.604450 ZrO2 2 + Zr 0.137900 0.229800 0.854450 ZrO2 2 + Zr 0.362100 0.270200 0.645550 ZrO2 2 + Zr 0.362100 0.479800 0.895550 ZrO2 2 + O 0.034500 0.171000 0.672500 ZrO2 2 + O 0.034500 0.079000 0.922500 ZrO2 2 + O 0.465500 0.421000 0.577500 ZrO2 2 + O 0.465500 0.329000 0.827500 ZrO2 2 + O 0.225500 0.379000 0.739500 ZrO2 2 + O 0.225500 0.371000 0.989500 ZrO2 2 + O 0.274500 0.129000 0.510500 ZrO2 2 + O 0.274500 0.121000 0.760500 ZrO2 2 + Zr 0.137900 0.520200 0.104450 ZrO2 3 + Zr 0.137900 0.729800 0.354450 ZrO2 3 + Zr 0.362100 0.770200 0.145550 ZrO2 3 + Zr 0.362100 0.979800 0.395550 ZrO2 3 + O 0.034500 0.671000 0.172500 ZrO2 3 + O 0.034500 0.579000 0.422500 ZrO2 3 + O 0.465500 0.921000 0.077500 ZrO2 3 + O 0.465500 0.829000 0.327500 ZrO2 3 + O 0.225500 0.879000 0.239500 ZrO2 3 + O 0.225500 0.871000 0.489500 ZrO2 3 + O 0.274500 0.629000 0.010500 ZrO2 3 + O 0.274500 0.621000 0.260500 ZrO2 3 + Zr 0.137900 0.520200 0.604450 ZrO2 4 + Zr 0.137900 0.729800 0.854450 ZrO2 4 + Zr 0.362100 0.770200 0.645550 ZrO2 4 + Zr 0.362100 0.979800 0.895550 ZrO2 4 + O 0.034500 0.671000 0.672500 ZrO2 4 + O 0.034500 0.579000 0.922500 ZrO2 4 + O 0.465500 0.921000 0.577500 ZrO2 4 + O 0.465500 0.829000 0.827500 ZrO2 4 + O 0.225500 0.879000 0.739500 ZrO2 4 + O 0.225500 0.871000 0.989500 ZrO2 4 + O 0.274500 0.629000 0.510500 ZrO2 4 + O 0.274500 0.621000 0.760500 ZrO2 4 + Zr 0.637900 0.020200 0.104450 ZrO2 5 + Zr 0.637900 0.229800 0.354450 ZrO2 5 + Zr 0.862100 0.270200 0.145550 ZrO2 5 + Zr 0.862100 0.479800 0.395550 ZrO2 5 + O 0.534500 0.171000 0.172500 ZrO2 5 + O 0.534500 0.079000 0.422500 ZrO2 5 + O 0.965500 0.421000 0.077500 ZrO2 5 + O 0.965500 0.329000 0.327500 ZrO2 5 + O 0.725500 0.379000 0.239500 ZrO2 5 + O 0.725500 0.371000 0.489500 ZrO2 5 + O 0.774500 0.129000 0.010500 ZrO2 5 + O 0.774500 0.121000 0.260500 ZrO2 5 + Zr 0.637900 0.020200 0.604450 ZrO2 6 + Zr 0.637900 0.229800 0.854450 ZrO2 6 + Zr 0.862100 0.270200 0.645550 ZrO2 6 + Zr 0.862100 0.479800 0.895550 ZrO2 6 + O 0.534500 0.171000 0.672500 ZrO2 6 + O 0.534500 0.079000 0.922500 ZrO2 6 + O 0.965500 0.421000 0.577500 ZrO2 6 + O 0.965500 0.329000 0.827500 ZrO2 6 + O 0.725500 0.379000 0.739500 ZrO2 6 + O 0.725500 0.371000 0.989500 ZrO2 6 + O 0.774500 0.129000 0.510500 ZrO2 6 + O 0.774500 0.121000 0.760500 ZrO2 6 + Zr 0.637900 0.520200 0.104450 ZrO2 7 + Zr 0.637900 0.729800 0.354450 ZrO2 7 + Zr 0.862100 0.770200 0.145550 ZrO2 7 + Zr 0.862100 0.979800 0.395550 ZrO2 7 + O 0.534500 0.671000 0.172500 ZrO2 7 + O 0.534500 0.579000 0.422500 ZrO2 7 + O 0.965500 0.921000 0.077500 ZrO2 7 + O 0.965500 0.829000 0.327500 ZrO2 7 + O 0.725500 0.879000 0.239500 ZrO2 7 + O 0.725500 0.871000 0.489500 ZrO2 7 + O 0.774500 0.629000 0.010500 ZrO2 7 + O 0.774500 0.621000 0.260500 ZrO2 7 + Zr 0.637900 0.520200 0.604450 ZrO2 8 + Zr 0.637900 0.729800 0.854450 ZrO2 8 + Zr 0.862100 0.770200 0.645550 ZrO2 8 + Zr 0.862100 0.979800 0.895550 ZrO2 8 + O 0.534500 0.671000 0.672500 ZrO2 8 + O 0.534500 0.579000 0.922500 ZrO2 8 + O 0.965500 0.921000 0.577500 ZrO2 8 + O 0.965500 0.829000 0.827500 ZrO2 8 + O 0.725500 0.879000 0.739500 ZrO2 8 + O 0.725500 0.871000 0.989500 ZrO2 8 + O 0.774500 0.629000 0.510500 ZrO2 8 + O 0.774500 0.621000 0.760500 ZrO2 8 + &END COORD + &PRINT + &ATOMIC_COORDINATES + &END ATOMIC_COORDINATES + &CELL + &END CELL + &KINDS + &END KINDS + &MOLECULES off + &END MOLECULES + &SYMMETRY off + &END SYMMETRY + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cell_sym_none.inp b/tests/Fist/regtest-opt/cell_sym_none.inp index 9b7e074df6..e078991e8a 100644 --- a/tests/Fist/regtest-opt/cell_sym_none.inp +++ b/tests/Fist/regtest-opt/cell_sym_none.inp @@ -1,269 +1,268 @@ @SET cell_sym none - &GLOBAL - PROJECT cell_sym_${cell_sym} - PRINT_LEVEL low - RUN_TYPE cell_opt + PRINT_LEVEL low + PROJECT cell_sym_${cell_sym} + RUN_TYPE cell_opt &END GLOBAL &MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 0.0 - KEEP_ANGLES no - KEEP_SYMMETRY yes - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER LBFGS - PRESSURE_TOLERANCE [bar] 100.0 - RMS_DR 0.0003 - RMS_FORCE 0.00003 - TYPE direct_cell_opt - &END CELL_OPT - &PRINT - &CELL on - &EACH - MD 1 - &END EACH - &END CELL - &RESTART on - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 1000 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS off - &EACH - MD 1 - &END EACH - &END STRESS - &STRUCTURE_DATA - POSITION 1..12 - POSITION_SCALED 1..12 - &END STRUCTURE_DATA - &TRAJECTORY - FORMAT xyz - &EACH - GEO_OPT 1 - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT + &CELL_OPT + EXTERNAL_PRESSURE [bar] 0.0 + KEEP_ANGLES no + KEEP_SYMMETRY yes + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER LBFGS + PRESSURE_TOLERANCE [bar] 100.0 + RMS_DR 0.0003 + RMS_FORCE 0.00003 + TYPE direct_cell_opt + &END CELL_OPT + &PRINT + &CELL on + &EACH + MD 1 + &END EACH + &END CELL + &RESTART on + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 1000 + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRESS off + &EACH + MD 1 + &END EACH + &END STRESS + &STRUCTURE_DATA + POSITION 1..12 + POSITION_SCALED 1..12 + &END STRUCTURE_DATA + &TRAJECTORY + FORMAT xyz + &EACH + GEO_OPT 1 + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES off + &EACH + MD 1 + &END EACH + &END VELOCITIES + &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR analytical - &MM - &FORCEFIELD - &SHELL O - CORE_CHARGE +0.077 - SHELL_CHARGE -2.077 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 27.29 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &SHELL Zr - CORE_CHARGE +2.65 - SHELL_CHARGE +1.35 - MASS_FRACTION 0.01 - SPRING [eV*angstrom^-2] 169.617 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &WILLIAMS - ATOMS O O - A [eV] 22764.30 - B [angstrom^-1] 1/0.1490 - C [eV*angstrom^6] 27.890 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS O Zr - A [eV] 985.869 - B [angstrom^-1] 1/0.3760 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS Zr Zr - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR analytical + &MM + &FORCEFIELD + &NONBONDED + &WILLIAMS + A [eV] 22764.30 + ATOMS O O + B [angstrom^-1] 1/0.1490 + C [eV*angstrom^6] 27.890 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 985.869 + ATOMS O Zr + B [angstrom^-1] 1/0.3760 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS Zr Zr + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +0.077 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -2.077 + SPRING [eV*angstrom^-2] 27.29 + &END SHELL + &SHELL Zr + CORE_CHARGE +2.65 + MASS_FRACTION 0.01 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE +1.35 + SPRING [eV*angstrom^-2] 169.617 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO off + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM &PRINT - &FF_INFO off - SPLINE_DATA - SPLINE_INFO - &END FF_INFO + &FORCES off + &END FORCES + &GRID_INFORMATION off + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + CELL_OPT 1 + GEO_OPT 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + GEO_OPT 1 + &END EACH + &END STRESS_TENSOR &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION off - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - CELL_OPT 1 - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 10.33800000 0.00000000 0.00000000 - B 0.00000000 10.46400000 0.00000000 - C -1.71705209 0.00000000 10.54309519 - SYMMETRY ${cell_sym} - &END CELL - &COORD - SCALED - Zr 0.137900 0.020200 0.104450 ZrO2 1 - Zr 0.137900 0.229800 0.354450 ZrO2 1 - Zr 0.362100 0.270200 0.145550 ZrO2 1 - Zr 0.362100 0.479800 0.395550 ZrO2 1 - O 0.034500 0.171000 0.172500 ZrO2 1 - O 0.034500 0.079000 0.422500 ZrO2 1 - O 0.465500 0.421000 0.077500 ZrO2 1 - O 0.465500 0.329000 0.327500 ZrO2 1 - O 0.225500 0.379000 0.239500 ZrO2 1 - O 0.225500 0.371000 0.489500 ZrO2 1 - O 0.274500 0.129000 0.010500 ZrO2 1 - O 0.274500 0.121000 0.260500 ZrO2 1 - Zr 0.137900 0.020200 0.604450 ZrO2 2 - Zr 0.137900 0.229800 0.854450 ZrO2 2 - Zr 0.362100 0.270200 0.645550 ZrO2 2 - Zr 0.362100 0.479800 0.895550 ZrO2 2 - O 0.034500 0.171000 0.672500 ZrO2 2 - O 0.034500 0.079000 0.922500 ZrO2 2 - O 0.465500 0.421000 0.577500 ZrO2 2 - O 0.465500 0.329000 0.827500 ZrO2 2 - O 0.225500 0.379000 0.739500 ZrO2 2 - O 0.225500 0.371000 0.989500 ZrO2 2 - O 0.274500 0.129000 0.510500 ZrO2 2 - O 0.274500 0.121000 0.760500 ZrO2 2 - Zr 0.137900 0.520200 0.104450 ZrO2 3 - Zr 0.137900 0.729800 0.354450 ZrO2 3 - Zr 0.362100 0.770200 0.145550 ZrO2 3 - Zr 0.362100 0.979800 0.395550 ZrO2 3 - O 0.034500 0.671000 0.172500 ZrO2 3 - O 0.034500 0.579000 0.422500 ZrO2 3 - O 0.465500 0.921000 0.077500 ZrO2 3 - O 0.465500 0.829000 0.327500 ZrO2 3 - O 0.225500 0.879000 0.239500 ZrO2 3 - O 0.225500 0.871000 0.489500 ZrO2 3 - O 0.274500 0.629000 0.010500 ZrO2 3 - O 0.274500 0.621000 0.260500 ZrO2 3 - Zr 0.137900 0.520200 0.604450 ZrO2 4 - Zr 0.137900 0.729800 0.854450 ZrO2 4 - Zr 0.362100 0.770200 0.645550 ZrO2 4 - Zr 0.362100 0.979800 0.895550 ZrO2 4 - O 0.034500 0.671000 0.672500 ZrO2 4 - O 0.034500 0.579000 0.922500 ZrO2 4 - O 0.465500 0.921000 0.577500 ZrO2 4 - O 0.465500 0.829000 0.827500 ZrO2 4 - O 0.225500 0.879000 0.739500 ZrO2 4 - O 0.225500 0.871000 0.989500 ZrO2 4 - O 0.274500 0.629000 0.510500 ZrO2 4 - O 0.274500 0.621000 0.760500 ZrO2 4 - Zr 0.637900 0.020200 0.104450 ZrO2 5 - Zr 0.637900 0.229800 0.354450 ZrO2 5 - Zr 0.862100 0.270200 0.145550 ZrO2 5 - Zr 0.862100 0.479800 0.395550 ZrO2 5 - O 0.534500 0.171000 0.172500 ZrO2 5 - O 0.534500 0.079000 0.422500 ZrO2 5 - O 0.965500 0.421000 0.077500 ZrO2 5 - O 0.965500 0.329000 0.327500 ZrO2 5 - O 0.725500 0.379000 0.239500 ZrO2 5 - O 0.725500 0.371000 0.489500 ZrO2 5 - O 0.774500 0.129000 0.010500 ZrO2 5 - O 0.774500 0.121000 0.260500 ZrO2 5 - Zr 0.637900 0.020200 0.604450 ZrO2 6 - Zr 0.637900 0.229800 0.854450 ZrO2 6 - Zr 0.862100 0.270200 0.645550 ZrO2 6 - Zr 0.862100 0.479800 0.895550 ZrO2 6 - O 0.534500 0.171000 0.672500 ZrO2 6 - O 0.534500 0.079000 0.922500 ZrO2 6 - O 0.965500 0.421000 0.577500 ZrO2 6 - O 0.965500 0.329000 0.827500 ZrO2 6 - O 0.725500 0.379000 0.739500 ZrO2 6 - O 0.725500 0.371000 0.989500 ZrO2 6 - O 0.774500 0.129000 0.510500 ZrO2 6 - O 0.774500 0.121000 0.760500 ZrO2 6 - Zr 0.637900 0.520200 0.104450 ZrO2 7 - Zr 0.637900 0.729800 0.354450 ZrO2 7 - Zr 0.862100 0.770200 0.145550 ZrO2 7 - Zr 0.862100 0.979800 0.395550 ZrO2 7 - O 0.534500 0.671000 0.172500 ZrO2 7 - O 0.534500 0.579000 0.422500 ZrO2 7 - O 0.965500 0.921000 0.077500 ZrO2 7 - O 0.965500 0.829000 0.327500 ZrO2 7 - O 0.725500 0.879000 0.239500 ZrO2 7 - O 0.725500 0.871000 0.489500 ZrO2 7 - O 0.774500 0.629000 0.010500 ZrO2 7 - O 0.774500 0.621000 0.260500 ZrO2 7 - Zr 0.637900 0.520200 0.604450 ZrO2 8 - Zr 0.637900 0.729800 0.854450 ZrO2 8 - Zr 0.862100 0.770200 0.645550 ZrO2 8 - Zr 0.862100 0.979800 0.895550 ZrO2 8 - O 0.534500 0.671000 0.672500 ZrO2 8 - O 0.534500 0.579000 0.922500 ZrO2 8 - O 0.965500 0.921000 0.577500 ZrO2 8 - O 0.965500 0.829000 0.827500 ZrO2 8 - O 0.725500 0.879000 0.739500 ZrO2 8 - O 0.725500 0.871000 0.989500 ZrO2 8 - O 0.774500 0.629000 0.510500 ZrO2 8 - O 0.774500 0.621000 0.760500 ZrO2 8 - &END COORD - &PRINT - &ATOMIC_COORDINATES - &END ATOMIC_COORDINATES - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES off - &END MOLECULES - &SYMMETRY off - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + A 10.33800000 0.00000000 0.00000000 + B 0.00000000 10.46400000 0.00000000 + C -1.71705209 0.00000000 10.54309519 + SYMMETRY ${cell_sym} + &END CELL + &COORD + SCALED + Zr 0.137900 0.020200 0.104450 ZrO2 1 + Zr 0.137900 0.229800 0.354450 ZrO2 1 + Zr 0.362100 0.270200 0.145550 ZrO2 1 + Zr 0.362100 0.479800 0.395550 ZrO2 1 + O 0.034500 0.171000 0.172500 ZrO2 1 + O 0.034500 0.079000 0.422500 ZrO2 1 + O 0.465500 0.421000 0.077500 ZrO2 1 + O 0.465500 0.329000 0.327500 ZrO2 1 + O 0.225500 0.379000 0.239500 ZrO2 1 + O 0.225500 0.371000 0.489500 ZrO2 1 + O 0.274500 0.129000 0.010500 ZrO2 1 + O 0.274500 0.121000 0.260500 ZrO2 1 + Zr 0.137900 0.020200 0.604450 ZrO2 2 + Zr 0.137900 0.229800 0.854450 ZrO2 2 + Zr 0.362100 0.270200 0.645550 ZrO2 2 + Zr 0.362100 0.479800 0.895550 ZrO2 2 + O 0.034500 0.171000 0.672500 ZrO2 2 + O 0.034500 0.079000 0.922500 ZrO2 2 + O 0.465500 0.421000 0.577500 ZrO2 2 + O 0.465500 0.329000 0.827500 ZrO2 2 + O 0.225500 0.379000 0.739500 ZrO2 2 + O 0.225500 0.371000 0.989500 ZrO2 2 + O 0.274500 0.129000 0.510500 ZrO2 2 + O 0.274500 0.121000 0.760500 ZrO2 2 + Zr 0.137900 0.520200 0.104450 ZrO2 3 + Zr 0.137900 0.729800 0.354450 ZrO2 3 + Zr 0.362100 0.770200 0.145550 ZrO2 3 + Zr 0.362100 0.979800 0.395550 ZrO2 3 + O 0.034500 0.671000 0.172500 ZrO2 3 + O 0.034500 0.579000 0.422500 ZrO2 3 + O 0.465500 0.921000 0.077500 ZrO2 3 + O 0.465500 0.829000 0.327500 ZrO2 3 + O 0.225500 0.879000 0.239500 ZrO2 3 + O 0.225500 0.871000 0.489500 ZrO2 3 + O 0.274500 0.629000 0.010500 ZrO2 3 + O 0.274500 0.621000 0.260500 ZrO2 3 + Zr 0.137900 0.520200 0.604450 ZrO2 4 + Zr 0.137900 0.729800 0.854450 ZrO2 4 + Zr 0.362100 0.770200 0.645550 ZrO2 4 + Zr 0.362100 0.979800 0.895550 ZrO2 4 + O 0.034500 0.671000 0.672500 ZrO2 4 + O 0.034500 0.579000 0.922500 ZrO2 4 + O 0.465500 0.921000 0.577500 ZrO2 4 + O 0.465500 0.829000 0.827500 ZrO2 4 + O 0.225500 0.879000 0.739500 ZrO2 4 + O 0.225500 0.871000 0.989500 ZrO2 4 + O 0.274500 0.629000 0.510500 ZrO2 4 + O 0.274500 0.621000 0.760500 ZrO2 4 + Zr 0.637900 0.020200 0.104450 ZrO2 5 + Zr 0.637900 0.229800 0.354450 ZrO2 5 + Zr 0.862100 0.270200 0.145550 ZrO2 5 + Zr 0.862100 0.479800 0.395550 ZrO2 5 + O 0.534500 0.171000 0.172500 ZrO2 5 + O 0.534500 0.079000 0.422500 ZrO2 5 + O 0.965500 0.421000 0.077500 ZrO2 5 + O 0.965500 0.329000 0.327500 ZrO2 5 + O 0.725500 0.379000 0.239500 ZrO2 5 + O 0.725500 0.371000 0.489500 ZrO2 5 + O 0.774500 0.129000 0.010500 ZrO2 5 + O 0.774500 0.121000 0.260500 ZrO2 5 + Zr 0.637900 0.020200 0.604450 ZrO2 6 + Zr 0.637900 0.229800 0.854450 ZrO2 6 + Zr 0.862100 0.270200 0.645550 ZrO2 6 + Zr 0.862100 0.479800 0.895550 ZrO2 6 + O 0.534500 0.171000 0.672500 ZrO2 6 + O 0.534500 0.079000 0.922500 ZrO2 6 + O 0.965500 0.421000 0.577500 ZrO2 6 + O 0.965500 0.329000 0.827500 ZrO2 6 + O 0.725500 0.379000 0.739500 ZrO2 6 + O 0.725500 0.371000 0.989500 ZrO2 6 + O 0.774500 0.129000 0.510500 ZrO2 6 + O 0.774500 0.121000 0.760500 ZrO2 6 + Zr 0.637900 0.520200 0.104450 ZrO2 7 + Zr 0.637900 0.729800 0.354450 ZrO2 7 + Zr 0.862100 0.770200 0.145550 ZrO2 7 + Zr 0.862100 0.979800 0.395550 ZrO2 7 + O 0.534500 0.671000 0.172500 ZrO2 7 + O 0.534500 0.579000 0.422500 ZrO2 7 + O 0.965500 0.921000 0.077500 ZrO2 7 + O 0.965500 0.829000 0.327500 ZrO2 7 + O 0.725500 0.879000 0.239500 ZrO2 7 + O 0.725500 0.871000 0.489500 ZrO2 7 + O 0.774500 0.629000 0.010500 ZrO2 7 + O 0.774500 0.621000 0.260500 ZrO2 7 + Zr 0.637900 0.520200 0.604450 ZrO2 8 + Zr 0.637900 0.729800 0.854450 ZrO2 8 + Zr 0.862100 0.770200 0.645550 ZrO2 8 + Zr 0.862100 0.979800 0.895550 ZrO2 8 + O 0.534500 0.671000 0.672500 ZrO2 8 + O 0.534500 0.579000 0.922500 ZrO2 8 + O 0.965500 0.921000 0.577500 ZrO2 8 + O 0.965500 0.829000 0.827500 ZrO2 8 + O 0.725500 0.879000 0.739500 ZrO2 8 + O 0.725500 0.871000 0.989500 ZrO2 8 + O 0.774500 0.629000 0.510500 ZrO2 8 + O 0.774500 0.621000 0.760500 ZrO2 8 + &END COORD + &PRINT + &ATOMIC_COORDINATES + &END ATOMIC_COORDINATES + &CELL + &END CELL + &KINDS + &END KINDS + &MOLECULES off + &END MOLECULES + &SYMMETRY off + &END SYMMETRY + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cell_sym_orthorhombic.inp b/tests/Fist/regtest-opt/cell_sym_orthorhombic.inp index ee01f1c13c..237915108c 100644 --- a/tests/Fist/regtest-opt/cell_sym_orthorhombic.inp +++ b/tests/Fist/regtest-opt/cell_sym_orthorhombic.inp @@ -1,269 +1,268 @@ @SET cell_sym orthorhombic - &GLOBAL - PROJECT cell_sym_${cell_sym} - PRINT_LEVEL low - RUN_TYPE cell_opt + PRINT_LEVEL low + PROJECT cell_sym_${cell_sym} + RUN_TYPE cell_opt &END GLOBAL &MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 0.0 - KEEP_ANGLES no - KEEP_SYMMETRY yes - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER LBFGS - PRESSURE_TOLERANCE [bar] 100.0 - RMS_DR 0.0003 - RMS_FORCE 0.00003 - TYPE direct_cell_opt - &END CELL_OPT - &PRINT - &CELL on - &EACH - MD 1 - &END EACH - &END CELL - &RESTART on - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 1000 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS off - &EACH - MD 1 - &END EACH - &END STRESS - &STRUCTURE_DATA - POSITION 1..12 - POSITION_SCALED 1..12 - &END STRUCTURE_DATA - &TRAJECTORY - FORMAT xyz - &EACH - GEO_OPT 1 - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT + &CELL_OPT + EXTERNAL_PRESSURE [bar] 0.0 + KEEP_ANGLES no + KEEP_SYMMETRY yes + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER LBFGS + PRESSURE_TOLERANCE [bar] 100.0 + RMS_DR 0.0003 + RMS_FORCE 0.00003 + TYPE direct_cell_opt + &END CELL_OPT + &PRINT + &CELL on + &EACH + MD 1 + &END EACH + &END CELL + &RESTART on + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 1000 + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRESS off + &EACH + MD 1 + &END EACH + &END STRESS + &STRUCTURE_DATA + POSITION 1..12 + POSITION_SCALED 1..12 + &END STRUCTURE_DATA + &TRAJECTORY + FORMAT xyz + &EACH + GEO_OPT 1 + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES off + &EACH + MD 1 + &END EACH + &END VELOCITIES + &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR analytical - &MM - &FORCEFIELD - &SHELL O - CORE_CHARGE +0.077 - SHELL_CHARGE -2.077 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 27.29 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &SHELL Zr - CORE_CHARGE +2.65 - SHELL_CHARGE +1.35 - MASS_FRACTION 0.01 - SPRING [eV*angstrom^-2] 169.617 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &WILLIAMS - ATOMS O O - A [eV] 22764.30 - B [angstrom^-1] 1/0.1490 - C [eV*angstrom^6] 27.890 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS O Zr - A [eV] 985.869 - B [angstrom^-1] 1/0.3760 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS Zr Zr - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR analytical + &MM + &FORCEFIELD + &NONBONDED + &WILLIAMS + A [eV] 22764.30 + ATOMS O O + B [angstrom^-1] 1/0.1490 + C [eV*angstrom^6] 27.890 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 985.869 + ATOMS O Zr + B [angstrom^-1] 1/0.3760 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS Zr Zr + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +0.077 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -2.077 + SPRING [eV*angstrom^-2] 27.29 + &END SHELL + &SHELL Zr + CORE_CHARGE +2.65 + MASS_FRACTION 0.01 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE +1.35 + SPRING [eV*angstrom^-2] 169.617 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO off + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM &PRINT - &FF_INFO off - SPLINE_DATA - SPLINE_INFO - &END FF_INFO + &FORCES off + &END FORCES + &GRID_INFORMATION off + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + CELL_OPT 1 + GEO_OPT 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + GEO_OPT 1 + &END EACH + &END STRESS_TENSOR &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION off - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - CELL_OPT 1 - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 10.33800000 0.00000000 0.00000000 - B 0.00000000 10.46400000 0.00000000 - C -1.71705209 0.00000000 10.54309519 - SYMMETRY ${cell_sym} - &END CELL - &COORD - SCALED - Zr 0.137900 0.020200 0.104450 ZrO2 1 - Zr 0.137900 0.229800 0.354450 ZrO2 1 - Zr 0.362100 0.270200 0.145550 ZrO2 1 - Zr 0.362100 0.479800 0.395550 ZrO2 1 - O 0.034500 0.171000 0.172500 ZrO2 1 - O 0.034500 0.079000 0.422500 ZrO2 1 - O 0.465500 0.421000 0.077500 ZrO2 1 - O 0.465500 0.329000 0.327500 ZrO2 1 - O 0.225500 0.379000 0.239500 ZrO2 1 - O 0.225500 0.371000 0.489500 ZrO2 1 - O 0.274500 0.129000 0.010500 ZrO2 1 - O 0.274500 0.121000 0.260500 ZrO2 1 - Zr 0.137900 0.020200 0.604450 ZrO2 2 - Zr 0.137900 0.229800 0.854450 ZrO2 2 - Zr 0.362100 0.270200 0.645550 ZrO2 2 - Zr 0.362100 0.479800 0.895550 ZrO2 2 - O 0.034500 0.171000 0.672500 ZrO2 2 - O 0.034500 0.079000 0.922500 ZrO2 2 - O 0.465500 0.421000 0.577500 ZrO2 2 - O 0.465500 0.329000 0.827500 ZrO2 2 - O 0.225500 0.379000 0.739500 ZrO2 2 - O 0.225500 0.371000 0.989500 ZrO2 2 - O 0.274500 0.129000 0.510500 ZrO2 2 - O 0.274500 0.121000 0.760500 ZrO2 2 - Zr 0.137900 0.520200 0.104450 ZrO2 3 - Zr 0.137900 0.729800 0.354450 ZrO2 3 - Zr 0.362100 0.770200 0.145550 ZrO2 3 - Zr 0.362100 0.979800 0.395550 ZrO2 3 - O 0.034500 0.671000 0.172500 ZrO2 3 - O 0.034500 0.579000 0.422500 ZrO2 3 - O 0.465500 0.921000 0.077500 ZrO2 3 - O 0.465500 0.829000 0.327500 ZrO2 3 - O 0.225500 0.879000 0.239500 ZrO2 3 - O 0.225500 0.871000 0.489500 ZrO2 3 - O 0.274500 0.629000 0.010500 ZrO2 3 - O 0.274500 0.621000 0.260500 ZrO2 3 - Zr 0.137900 0.520200 0.604450 ZrO2 4 - Zr 0.137900 0.729800 0.854450 ZrO2 4 - Zr 0.362100 0.770200 0.645550 ZrO2 4 - Zr 0.362100 0.979800 0.895550 ZrO2 4 - O 0.034500 0.671000 0.672500 ZrO2 4 - O 0.034500 0.579000 0.922500 ZrO2 4 - O 0.465500 0.921000 0.577500 ZrO2 4 - O 0.465500 0.829000 0.827500 ZrO2 4 - O 0.225500 0.879000 0.739500 ZrO2 4 - O 0.225500 0.871000 0.989500 ZrO2 4 - O 0.274500 0.629000 0.510500 ZrO2 4 - O 0.274500 0.621000 0.760500 ZrO2 4 - Zr 0.637900 0.020200 0.104450 ZrO2 5 - Zr 0.637900 0.229800 0.354450 ZrO2 5 - Zr 0.862100 0.270200 0.145550 ZrO2 5 - Zr 0.862100 0.479800 0.395550 ZrO2 5 - O 0.534500 0.171000 0.172500 ZrO2 5 - O 0.534500 0.079000 0.422500 ZrO2 5 - O 0.965500 0.421000 0.077500 ZrO2 5 - O 0.965500 0.329000 0.327500 ZrO2 5 - O 0.725500 0.379000 0.239500 ZrO2 5 - O 0.725500 0.371000 0.489500 ZrO2 5 - O 0.774500 0.129000 0.010500 ZrO2 5 - O 0.774500 0.121000 0.260500 ZrO2 5 - Zr 0.637900 0.020200 0.604450 ZrO2 6 - Zr 0.637900 0.229800 0.854450 ZrO2 6 - Zr 0.862100 0.270200 0.645550 ZrO2 6 - Zr 0.862100 0.479800 0.895550 ZrO2 6 - O 0.534500 0.171000 0.672500 ZrO2 6 - O 0.534500 0.079000 0.922500 ZrO2 6 - O 0.965500 0.421000 0.577500 ZrO2 6 - O 0.965500 0.329000 0.827500 ZrO2 6 - O 0.725500 0.379000 0.739500 ZrO2 6 - O 0.725500 0.371000 0.989500 ZrO2 6 - O 0.774500 0.129000 0.510500 ZrO2 6 - O 0.774500 0.121000 0.760500 ZrO2 6 - Zr 0.637900 0.520200 0.104450 ZrO2 7 - Zr 0.637900 0.729800 0.354450 ZrO2 7 - Zr 0.862100 0.770200 0.145550 ZrO2 7 - Zr 0.862100 0.979800 0.395550 ZrO2 7 - O 0.534500 0.671000 0.172500 ZrO2 7 - O 0.534500 0.579000 0.422500 ZrO2 7 - O 0.965500 0.921000 0.077500 ZrO2 7 - O 0.965500 0.829000 0.327500 ZrO2 7 - O 0.725500 0.879000 0.239500 ZrO2 7 - O 0.725500 0.871000 0.489500 ZrO2 7 - O 0.774500 0.629000 0.010500 ZrO2 7 - O 0.774500 0.621000 0.260500 ZrO2 7 - Zr 0.637900 0.520200 0.604450 ZrO2 8 - Zr 0.637900 0.729800 0.854450 ZrO2 8 - Zr 0.862100 0.770200 0.645550 ZrO2 8 - Zr 0.862100 0.979800 0.895550 ZrO2 8 - O 0.534500 0.671000 0.672500 ZrO2 8 - O 0.534500 0.579000 0.922500 ZrO2 8 - O 0.965500 0.921000 0.577500 ZrO2 8 - O 0.965500 0.829000 0.827500 ZrO2 8 - O 0.725500 0.879000 0.739500 ZrO2 8 - O 0.725500 0.871000 0.989500 ZrO2 8 - O 0.774500 0.629000 0.510500 ZrO2 8 - O 0.774500 0.621000 0.760500 ZrO2 8 - &END COORD - &PRINT - &ATOMIC_COORDINATES - &END ATOMIC_COORDINATES - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES off - &END MOLECULES - &SYMMETRY off - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + A 10.33800000 0.00000000 0.00000000 + B 0.00000000 10.46400000 0.00000000 + C -1.71705209 0.00000000 10.54309519 + SYMMETRY ${cell_sym} + &END CELL + &COORD + SCALED + Zr 0.137900 0.020200 0.104450 ZrO2 1 + Zr 0.137900 0.229800 0.354450 ZrO2 1 + Zr 0.362100 0.270200 0.145550 ZrO2 1 + Zr 0.362100 0.479800 0.395550 ZrO2 1 + O 0.034500 0.171000 0.172500 ZrO2 1 + O 0.034500 0.079000 0.422500 ZrO2 1 + O 0.465500 0.421000 0.077500 ZrO2 1 + O 0.465500 0.329000 0.327500 ZrO2 1 + O 0.225500 0.379000 0.239500 ZrO2 1 + O 0.225500 0.371000 0.489500 ZrO2 1 + O 0.274500 0.129000 0.010500 ZrO2 1 + O 0.274500 0.121000 0.260500 ZrO2 1 + Zr 0.137900 0.020200 0.604450 ZrO2 2 + Zr 0.137900 0.229800 0.854450 ZrO2 2 + Zr 0.362100 0.270200 0.645550 ZrO2 2 + Zr 0.362100 0.479800 0.895550 ZrO2 2 + O 0.034500 0.171000 0.672500 ZrO2 2 + O 0.034500 0.079000 0.922500 ZrO2 2 + O 0.465500 0.421000 0.577500 ZrO2 2 + O 0.465500 0.329000 0.827500 ZrO2 2 + O 0.225500 0.379000 0.739500 ZrO2 2 + O 0.225500 0.371000 0.989500 ZrO2 2 + O 0.274500 0.129000 0.510500 ZrO2 2 + O 0.274500 0.121000 0.760500 ZrO2 2 + Zr 0.137900 0.520200 0.104450 ZrO2 3 + Zr 0.137900 0.729800 0.354450 ZrO2 3 + Zr 0.362100 0.770200 0.145550 ZrO2 3 + Zr 0.362100 0.979800 0.395550 ZrO2 3 + O 0.034500 0.671000 0.172500 ZrO2 3 + O 0.034500 0.579000 0.422500 ZrO2 3 + O 0.465500 0.921000 0.077500 ZrO2 3 + O 0.465500 0.829000 0.327500 ZrO2 3 + O 0.225500 0.879000 0.239500 ZrO2 3 + O 0.225500 0.871000 0.489500 ZrO2 3 + O 0.274500 0.629000 0.010500 ZrO2 3 + O 0.274500 0.621000 0.260500 ZrO2 3 + Zr 0.137900 0.520200 0.604450 ZrO2 4 + Zr 0.137900 0.729800 0.854450 ZrO2 4 + Zr 0.362100 0.770200 0.645550 ZrO2 4 + Zr 0.362100 0.979800 0.895550 ZrO2 4 + O 0.034500 0.671000 0.672500 ZrO2 4 + O 0.034500 0.579000 0.922500 ZrO2 4 + O 0.465500 0.921000 0.577500 ZrO2 4 + O 0.465500 0.829000 0.827500 ZrO2 4 + O 0.225500 0.879000 0.739500 ZrO2 4 + O 0.225500 0.871000 0.989500 ZrO2 4 + O 0.274500 0.629000 0.510500 ZrO2 4 + O 0.274500 0.621000 0.760500 ZrO2 4 + Zr 0.637900 0.020200 0.104450 ZrO2 5 + Zr 0.637900 0.229800 0.354450 ZrO2 5 + Zr 0.862100 0.270200 0.145550 ZrO2 5 + Zr 0.862100 0.479800 0.395550 ZrO2 5 + O 0.534500 0.171000 0.172500 ZrO2 5 + O 0.534500 0.079000 0.422500 ZrO2 5 + O 0.965500 0.421000 0.077500 ZrO2 5 + O 0.965500 0.329000 0.327500 ZrO2 5 + O 0.725500 0.379000 0.239500 ZrO2 5 + O 0.725500 0.371000 0.489500 ZrO2 5 + O 0.774500 0.129000 0.010500 ZrO2 5 + O 0.774500 0.121000 0.260500 ZrO2 5 + Zr 0.637900 0.020200 0.604450 ZrO2 6 + Zr 0.637900 0.229800 0.854450 ZrO2 6 + Zr 0.862100 0.270200 0.645550 ZrO2 6 + Zr 0.862100 0.479800 0.895550 ZrO2 6 + O 0.534500 0.171000 0.672500 ZrO2 6 + O 0.534500 0.079000 0.922500 ZrO2 6 + O 0.965500 0.421000 0.577500 ZrO2 6 + O 0.965500 0.329000 0.827500 ZrO2 6 + O 0.725500 0.379000 0.739500 ZrO2 6 + O 0.725500 0.371000 0.989500 ZrO2 6 + O 0.774500 0.129000 0.510500 ZrO2 6 + O 0.774500 0.121000 0.760500 ZrO2 6 + Zr 0.637900 0.520200 0.104450 ZrO2 7 + Zr 0.637900 0.729800 0.354450 ZrO2 7 + Zr 0.862100 0.770200 0.145550 ZrO2 7 + Zr 0.862100 0.979800 0.395550 ZrO2 7 + O 0.534500 0.671000 0.172500 ZrO2 7 + O 0.534500 0.579000 0.422500 ZrO2 7 + O 0.965500 0.921000 0.077500 ZrO2 7 + O 0.965500 0.829000 0.327500 ZrO2 7 + O 0.725500 0.879000 0.239500 ZrO2 7 + O 0.725500 0.871000 0.489500 ZrO2 7 + O 0.774500 0.629000 0.010500 ZrO2 7 + O 0.774500 0.621000 0.260500 ZrO2 7 + Zr 0.637900 0.520200 0.604450 ZrO2 8 + Zr 0.637900 0.729800 0.854450 ZrO2 8 + Zr 0.862100 0.770200 0.645550 ZrO2 8 + Zr 0.862100 0.979800 0.895550 ZrO2 8 + O 0.534500 0.671000 0.672500 ZrO2 8 + O 0.534500 0.579000 0.922500 ZrO2 8 + O 0.965500 0.921000 0.577500 ZrO2 8 + O 0.965500 0.829000 0.827500 ZrO2 8 + O 0.725500 0.879000 0.739500 ZrO2 8 + O 0.725500 0.871000 0.989500 ZrO2 8 + O 0.774500 0.629000 0.510500 ZrO2 8 + O 0.774500 0.621000 0.760500 ZrO2 8 + &END COORD + &PRINT + &ATOMIC_COORDINATES + &END ATOMIC_COORDINATES + &CELL + &END CELL + &KINDS + &END KINDS + &MOLECULES off + &END MOLECULES + &SYMMETRY off + &END SYMMETRY + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cell_sym_rhombohedral.inp b/tests/Fist/regtest-opt/cell_sym_rhombohedral.inp index baf6b1380f..0305f0de6b 100644 --- a/tests/Fist/regtest-opt/cell_sym_rhombohedral.inp +++ b/tests/Fist/regtest-opt/cell_sym_rhombohedral.inp @@ -1,269 +1,268 @@ @SET cell_sym rhombohedral - &GLOBAL - PROJECT cell_sym_${cell_sym} - PRINT_LEVEL low - RUN_TYPE cell_opt + PRINT_LEVEL low + PROJECT cell_sym_${cell_sym} + RUN_TYPE cell_opt &END GLOBAL &MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 0.0 - KEEP_ANGLES no - KEEP_SYMMETRY yes - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER LBFGS - PRESSURE_TOLERANCE [bar] 100.0 - RMS_DR 0.0003 - RMS_FORCE 0.00003 - TYPE direct_cell_opt - &END CELL_OPT - &PRINT - &CELL on - &EACH - MD 1 - &END EACH - &END CELL - &RESTART on - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 1000 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS off - &EACH - MD 1 - &END EACH - &END STRESS - &STRUCTURE_DATA - POSITION 1..12 - POSITION_SCALED 1..12 - &END STRUCTURE_DATA - &TRAJECTORY - FORMAT xyz - &EACH - GEO_OPT 1 - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT + &CELL_OPT + EXTERNAL_PRESSURE [bar] 0.0 + KEEP_ANGLES no + KEEP_SYMMETRY yes + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER LBFGS + PRESSURE_TOLERANCE [bar] 100.0 + RMS_DR 0.0003 + RMS_FORCE 0.00003 + TYPE direct_cell_opt + &END CELL_OPT + &PRINT + &CELL on + &EACH + MD 1 + &END EACH + &END CELL + &RESTART on + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 1000 + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRESS off + &EACH + MD 1 + &END EACH + &END STRESS + &STRUCTURE_DATA + POSITION 1..12 + POSITION_SCALED 1..12 + &END STRUCTURE_DATA + &TRAJECTORY + FORMAT xyz + &EACH + GEO_OPT 1 + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES off + &EACH + MD 1 + &END EACH + &END VELOCITIES + &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR analytical - &MM - &FORCEFIELD - &SHELL O - CORE_CHARGE +0.077 - SHELL_CHARGE -2.077 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 27.29 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &SHELL Zr - CORE_CHARGE +2.65 - SHELL_CHARGE +1.35 - MASS_FRACTION 0.01 - SPRING [eV*angstrom^-2] 169.617 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &WILLIAMS - ATOMS O O - A [eV] 22764.30 - B [angstrom^-1] 1/0.1490 - C [eV*angstrom^6] 27.890 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS O Zr - A [eV] 985.869 - B [angstrom^-1] 1/0.3760 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS Zr Zr - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR analytical + &MM + &FORCEFIELD + &NONBONDED + &WILLIAMS + A [eV] 22764.30 + ATOMS O O + B [angstrom^-1] 1/0.1490 + C [eV*angstrom^6] 27.890 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 985.869 + ATOMS O Zr + B [angstrom^-1] 1/0.3760 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS Zr Zr + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +0.077 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -2.077 + SPRING [eV*angstrom^-2] 27.29 + &END SHELL + &SHELL Zr + CORE_CHARGE +2.65 + MASS_FRACTION 0.01 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE +1.35 + SPRING [eV*angstrom^-2] 169.617 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO off + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM &PRINT - &FF_INFO off - SPLINE_DATA - SPLINE_INFO - &END FF_INFO + &FORCES off + &END FORCES + &GRID_INFORMATION off + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + CELL_OPT 1 + GEO_OPT 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + GEO_OPT 1 + &END EACH + &END STRESS_TENSOR &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION off - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - CELL_OPT 1 - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 10.33800000 0.00000000 0.00000000 - B 0.00000000 10.46400000 0.00000000 - C -1.71705209 0.00000000 10.54309519 - SYMMETRY ${cell_sym} - &END CELL - &COORD - SCALED - Zr 0.137900 0.020200 0.104450 ZrO2 1 - Zr 0.137900 0.229800 0.354450 ZrO2 1 - Zr 0.362100 0.270200 0.145550 ZrO2 1 - Zr 0.362100 0.479800 0.395550 ZrO2 1 - O 0.034500 0.171000 0.172500 ZrO2 1 - O 0.034500 0.079000 0.422500 ZrO2 1 - O 0.465500 0.421000 0.077500 ZrO2 1 - O 0.465500 0.329000 0.327500 ZrO2 1 - O 0.225500 0.379000 0.239500 ZrO2 1 - O 0.225500 0.371000 0.489500 ZrO2 1 - O 0.274500 0.129000 0.010500 ZrO2 1 - O 0.274500 0.121000 0.260500 ZrO2 1 - Zr 0.137900 0.020200 0.604450 ZrO2 2 - Zr 0.137900 0.229800 0.854450 ZrO2 2 - Zr 0.362100 0.270200 0.645550 ZrO2 2 - Zr 0.362100 0.479800 0.895550 ZrO2 2 - O 0.034500 0.171000 0.672500 ZrO2 2 - O 0.034500 0.079000 0.922500 ZrO2 2 - O 0.465500 0.421000 0.577500 ZrO2 2 - O 0.465500 0.329000 0.827500 ZrO2 2 - O 0.225500 0.379000 0.739500 ZrO2 2 - O 0.225500 0.371000 0.989500 ZrO2 2 - O 0.274500 0.129000 0.510500 ZrO2 2 - O 0.274500 0.121000 0.760500 ZrO2 2 - Zr 0.137900 0.520200 0.104450 ZrO2 3 - Zr 0.137900 0.729800 0.354450 ZrO2 3 - Zr 0.362100 0.770200 0.145550 ZrO2 3 - Zr 0.362100 0.979800 0.395550 ZrO2 3 - O 0.034500 0.671000 0.172500 ZrO2 3 - O 0.034500 0.579000 0.422500 ZrO2 3 - O 0.465500 0.921000 0.077500 ZrO2 3 - O 0.465500 0.829000 0.327500 ZrO2 3 - O 0.225500 0.879000 0.239500 ZrO2 3 - O 0.225500 0.871000 0.489500 ZrO2 3 - O 0.274500 0.629000 0.010500 ZrO2 3 - O 0.274500 0.621000 0.260500 ZrO2 3 - Zr 0.137900 0.520200 0.604450 ZrO2 4 - Zr 0.137900 0.729800 0.854450 ZrO2 4 - Zr 0.362100 0.770200 0.645550 ZrO2 4 - Zr 0.362100 0.979800 0.895550 ZrO2 4 - O 0.034500 0.671000 0.672500 ZrO2 4 - O 0.034500 0.579000 0.922500 ZrO2 4 - O 0.465500 0.921000 0.577500 ZrO2 4 - O 0.465500 0.829000 0.827500 ZrO2 4 - O 0.225500 0.879000 0.739500 ZrO2 4 - O 0.225500 0.871000 0.989500 ZrO2 4 - O 0.274500 0.629000 0.510500 ZrO2 4 - O 0.274500 0.621000 0.760500 ZrO2 4 - Zr 0.637900 0.020200 0.104450 ZrO2 5 - Zr 0.637900 0.229800 0.354450 ZrO2 5 - Zr 0.862100 0.270200 0.145550 ZrO2 5 - Zr 0.862100 0.479800 0.395550 ZrO2 5 - O 0.534500 0.171000 0.172500 ZrO2 5 - O 0.534500 0.079000 0.422500 ZrO2 5 - O 0.965500 0.421000 0.077500 ZrO2 5 - O 0.965500 0.329000 0.327500 ZrO2 5 - O 0.725500 0.379000 0.239500 ZrO2 5 - O 0.725500 0.371000 0.489500 ZrO2 5 - O 0.774500 0.129000 0.010500 ZrO2 5 - O 0.774500 0.121000 0.260500 ZrO2 5 - Zr 0.637900 0.020200 0.604450 ZrO2 6 - Zr 0.637900 0.229800 0.854450 ZrO2 6 - Zr 0.862100 0.270200 0.645550 ZrO2 6 - Zr 0.862100 0.479800 0.895550 ZrO2 6 - O 0.534500 0.171000 0.672500 ZrO2 6 - O 0.534500 0.079000 0.922500 ZrO2 6 - O 0.965500 0.421000 0.577500 ZrO2 6 - O 0.965500 0.329000 0.827500 ZrO2 6 - O 0.725500 0.379000 0.739500 ZrO2 6 - O 0.725500 0.371000 0.989500 ZrO2 6 - O 0.774500 0.129000 0.510500 ZrO2 6 - O 0.774500 0.121000 0.760500 ZrO2 6 - Zr 0.637900 0.520200 0.104450 ZrO2 7 - Zr 0.637900 0.729800 0.354450 ZrO2 7 - Zr 0.862100 0.770200 0.145550 ZrO2 7 - Zr 0.862100 0.979800 0.395550 ZrO2 7 - O 0.534500 0.671000 0.172500 ZrO2 7 - O 0.534500 0.579000 0.422500 ZrO2 7 - O 0.965500 0.921000 0.077500 ZrO2 7 - O 0.965500 0.829000 0.327500 ZrO2 7 - O 0.725500 0.879000 0.239500 ZrO2 7 - O 0.725500 0.871000 0.489500 ZrO2 7 - O 0.774500 0.629000 0.010500 ZrO2 7 - O 0.774500 0.621000 0.260500 ZrO2 7 - Zr 0.637900 0.520200 0.604450 ZrO2 8 - Zr 0.637900 0.729800 0.854450 ZrO2 8 - Zr 0.862100 0.770200 0.645550 ZrO2 8 - Zr 0.862100 0.979800 0.895550 ZrO2 8 - O 0.534500 0.671000 0.672500 ZrO2 8 - O 0.534500 0.579000 0.922500 ZrO2 8 - O 0.965500 0.921000 0.577500 ZrO2 8 - O 0.965500 0.829000 0.827500 ZrO2 8 - O 0.725500 0.879000 0.739500 ZrO2 8 - O 0.725500 0.871000 0.989500 ZrO2 8 - O 0.774500 0.629000 0.510500 ZrO2 8 - O 0.774500 0.621000 0.760500 ZrO2 8 - &END COORD - &PRINT - &ATOMIC_COORDINATES - &END ATOMIC_COORDINATES - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES off - &END MOLECULES - &SYMMETRY off - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + A 10.33800000 0.00000000 0.00000000 + B 0.00000000 10.46400000 0.00000000 + C -1.71705209 0.00000000 10.54309519 + SYMMETRY ${cell_sym} + &END CELL + &COORD + SCALED + Zr 0.137900 0.020200 0.104450 ZrO2 1 + Zr 0.137900 0.229800 0.354450 ZrO2 1 + Zr 0.362100 0.270200 0.145550 ZrO2 1 + Zr 0.362100 0.479800 0.395550 ZrO2 1 + O 0.034500 0.171000 0.172500 ZrO2 1 + O 0.034500 0.079000 0.422500 ZrO2 1 + O 0.465500 0.421000 0.077500 ZrO2 1 + O 0.465500 0.329000 0.327500 ZrO2 1 + O 0.225500 0.379000 0.239500 ZrO2 1 + O 0.225500 0.371000 0.489500 ZrO2 1 + O 0.274500 0.129000 0.010500 ZrO2 1 + O 0.274500 0.121000 0.260500 ZrO2 1 + Zr 0.137900 0.020200 0.604450 ZrO2 2 + Zr 0.137900 0.229800 0.854450 ZrO2 2 + Zr 0.362100 0.270200 0.645550 ZrO2 2 + Zr 0.362100 0.479800 0.895550 ZrO2 2 + O 0.034500 0.171000 0.672500 ZrO2 2 + O 0.034500 0.079000 0.922500 ZrO2 2 + O 0.465500 0.421000 0.577500 ZrO2 2 + O 0.465500 0.329000 0.827500 ZrO2 2 + O 0.225500 0.379000 0.739500 ZrO2 2 + O 0.225500 0.371000 0.989500 ZrO2 2 + O 0.274500 0.129000 0.510500 ZrO2 2 + O 0.274500 0.121000 0.760500 ZrO2 2 + Zr 0.137900 0.520200 0.104450 ZrO2 3 + Zr 0.137900 0.729800 0.354450 ZrO2 3 + Zr 0.362100 0.770200 0.145550 ZrO2 3 + Zr 0.362100 0.979800 0.395550 ZrO2 3 + O 0.034500 0.671000 0.172500 ZrO2 3 + O 0.034500 0.579000 0.422500 ZrO2 3 + O 0.465500 0.921000 0.077500 ZrO2 3 + O 0.465500 0.829000 0.327500 ZrO2 3 + O 0.225500 0.879000 0.239500 ZrO2 3 + O 0.225500 0.871000 0.489500 ZrO2 3 + O 0.274500 0.629000 0.010500 ZrO2 3 + O 0.274500 0.621000 0.260500 ZrO2 3 + Zr 0.137900 0.520200 0.604450 ZrO2 4 + Zr 0.137900 0.729800 0.854450 ZrO2 4 + Zr 0.362100 0.770200 0.645550 ZrO2 4 + Zr 0.362100 0.979800 0.895550 ZrO2 4 + O 0.034500 0.671000 0.672500 ZrO2 4 + O 0.034500 0.579000 0.922500 ZrO2 4 + O 0.465500 0.921000 0.577500 ZrO2 4 + O 0.465500 0.829000 0.827500 ZrO2 4 + O 0.225500 0.879000 0.739500 ZrO2 4 + O 0.225500 0.871000 0.989500 ZrO2 4 + O 0.274500 0.629000 0.510500 ZrO2 4 + O 0.274500 0.621000 0.760500 ZrO2 4 + Zr 0.637900 0.020200 0.104450 ZrO2 5 + Zr 0.637900 0.229800 0.354450 ZrO2 5 + Zr 0.862100 0.270200 0.145550 ZrO2 5 + Zr 0.862100 0.479800 0.395550 ZrO2 5 + O 0.534500 0.171000 0.172500 ZrO2 5 + O 0.534500 0.079000 0.422500 ZrO2 5 + O 0.965500 0.421000 0.077500 ZrO2 5 + O 0.965500 0.329000 0.327500 ZrO2 5 + O 0.725500 0.379000 0.239500 ZrO2 5 + O 0.725500 0.371000 0.489500 ZrO2 5 + O 0.774500 0.129000 0.010500 ZrO2 5 + O 0.774500 0.121000 0.260500 ZrO2 5 + Zr 0.637900 0.020200 0.604450 ZrO2 6 + Zr 0.637900 0.229800 0.854450 ZrO2 6 + Zr 0.862100 0.270200 0.645550 ZrO2 6 + Zr 0.862100 0.479800 0.895550 ZrO2 6 + O 0.534500 0.171000 0.672500 ZrO2 6 + O 0.534500 0.079000 0.922500 ZrO2 6 + O 0.965500 0.421000 0.577500 ZrO2 6 + O 0.965500 0.329000 0.827500 ZrO2 6 + O 0.725500 0.379000 0.739500 ZrO2 6 + O 0.725500 0.371000 0.989500 ZrO2 6 + O 0.774500 0.129000 0.510500 ZrO2 6 + O 0.774500 0.121000 0.760500 ZrO2 6 + Zr 0.637900 0.520200 0.104450 ZrO2 7 + Zr 0.637900 0.729800 0.354450 ZrO2 7 + Zr 0.862100 0.770200 0.145550 ZrO2 7 + Zr 0.862100 0.979800 0.395550 ZrO2 7 + O 0.534500 0.671000 0.172500 ZrO2 7 + O 0.534500 0.579000 0.422500 ZrO2 7 + O 0.965500 0.921000 0.077500 ZrO2 7 + O 0.965500 0.829000 0.327500 ZrO2 7 + O 0.725500 0.879000 0.239500 ZrO2 7 + O 0.725500 0.871000 0.489500 ZrO2 7 + O 0.774500 0.629000 0.010500 ZrO2 7 + O 0.774500 0.621000 0.260500 ZrO2 7 + Zr 0.637900 0.520200 0.604450 ZrO2 8 + Zr 0.637900 0.729800 0.854450 ZrO2 8 + Zr 0.862100 0.770200 0.645550 ZrO2 8 + Zr 0.862100 0.979800 0.895550 ZrO2 8 + O 0.534500 0.671000 0.672500 ZrO2 8 + O 0.534500 0.579000 0.922500 ZrO2 8 + O 0.965500 0.921000 0.577500 ZrO2 8 + O 0.965500 0.829000 0.827500 ZrO2 8 + O 0.725500 0.879000 0.739500 ZrO2 8 + O 0.725500 0.871000 0.989500 ZrO2 8 + O 0.774500 0.629000 0.510500 ZrO2 8 + O 0.774500 0.621000 0.760500 ZrO2 8 + &END COORD + &PRINT + &ATOMIC_COORDINATES + &END ATOMIC_COORDINATES + &CELL + &END CELL + &KINDS + &END KINDS + &MOLECULES off + &END MOLECULES + &SYMMETRY off + &END SYMMETRY + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cell_sym_tetragonal.inp b/tests/Fist/regtest-opt/cell_sym_tetragonal.inp index b44c295060..0926c1c788 100644 --- a/tests/Fist/regtest-opt/cell_sym_tetragonal.inp +++ b/tests/Fist/regtest-opt/cell_sym_tetragonal.inp @@ -1,269 +1,268 @@ @SET cell_sym tetragonal - &GLOBAL - PROJECT cell_sym_${cell_sym} - PRINT_LEVEL low - RUN_TYPE cell_opt + PRINT_LEVEL low + PROJECT cell_sym_${cell_sym} + RUN_TYPE cell_opt &END GLOBAL &MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 0.0 - KEEP_ANGLES no - KEEP_SYMMETRY yes - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER LBFGS - PRESSURE_TOLERANCE [bar] 100.0 - RMS_DR 0.0003 - RMS_FORCE 0.00003 - TYPE direct_cell_opt - &END CELL_OPT - &PRINT - &CELL on - &EACH - MD 1 - &END EACH - &END CELL - &RESTART on - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 1000 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS off - &EACH - MD 1 - &END EACH - &END STRESS - &STRUCTURE_DATA - POSITION 1..12 - POSITION_SCALED 1..12 - &END STRUCTURE_DATA - &TRAJECTORY - FORMAT xyz - &EACH - GEO_OPT 1 - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT + &CELL_OPT + EXTERNAL_PRESSURE [bar] 0.0 + KEEP_ANGLES no + KEEP_SYMMETRY yes + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER LBFGS + PRESSURE_TOLERANCE [bar] 100.0 + RMS_DR 0.0003 + RMS_FORCE 0.00003 + TYPE direct_cell_opt + &END CELL_OPT + &PRINT + &CELL on + &EACH + MD 1 + &END EACH + &END CELL + &RESTART on + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 1000 + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRESS off + &EACH + MD 1 + &END EACH + &END STRESS + &STRUCTURE_DATA + POSITION 1..12 + POSITION_SCALED 1..12 + &END STRUCTURE_DATA + &TRAJECTORY + FORMAT xyz + &EACH + GEO_OPT 1 + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES off + &EACH + MD 1 + &END EACH + &END VELOCITIES + &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR analytical - &MM - &FORCEFIELD - &SHELL O - CORE_CHARGE +0.077 - SHELL_CHARGE -2.077 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 27.29 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &SHELL Zr - CORE_CHARGE +2.65 - SHELL_CHARGE +1.35 - MASS_FRACTION 0.01 - SPRING [eV*angstrom^-2] 169.617 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &WILLIAMS - ATOMS O O - A [eV] 22764.30 - B [angstrom^-1] 1/0.1490 - C [eV*angstrom^6] 27.890 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS O Zr - A [eV] 985.869 - B [angstrom^-1] 1/0.3760 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS Zr Zr - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR analytical + &MM + &FORCEFIELD + &NONBONDED + &WILLIAMS + A [eV] 22764.30 + ATOMS O O + B [angstrom^-1] 1/0.1490 + C [eV*angstrom^6] 27.890 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 985.869 + ATOMS O Zr + B [angstrom^-1] 1/0.3760 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS Zr Zr + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +0.077 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -2.077 + SPRING [eV*angstrom^-2] 27.29 + &END SHELL + &SHELL Zr + CORE_CHARGE +2.65 + MASS_FRACTION 0.01 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE +1.35 + SPRING [eV*angstrom^-2] 169.617 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO off + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM &PRINT - &FF_INFO off - SPLINE_DATA - SPLINE_INFO - &END FF_INFO + &FORCES off + &END FORCES + &GRID_INFORMATION off + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + CELL_OPT 1 + GEO_OPT 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + GEO_OPT 1 + &END EACH + &END STRESS_TENSOR &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION off - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - CELL_OPT 1 - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 10.33800000 0.00000000 0.00000000 - B 0.00000000 10.46400000 0.00000000 - C -1.71705209 0.00000000 10.54309519 - SYMMETRY ${cell_sym} - &END CELL - &COORD - SCALED - Zr 0.137900 0.020200 0.104450 ZrO2 1 - Zr 0.137900 0.229800 0.354450 ZrO2 1 - Zr 0.362100 0.270200 0.145550 ZrO2 1 - Zr 0.362100 0.479800 0.395550 ZrO2 1 - O 0.034500 0.171000 0.172500 ZrO2 1 - O 0.034500 0.079000 0.422500 ZrO2 1 - O 0.465500 0.421000 0.077500 ZrO2 1 - O 0.465500 0.329000 0.327500 ZrO2 1 - O 0.225500 0.379000 0.239500 ZrO2 1 - O 0.225500 0.371000 0.489500 ZrO2 1 - O 0.274500 0.129000 0.010500 ZrO2 1 - O 0.274500 0.121000 0.260500 ZrO2 1 - Zr 0.137900 0.020200 0.604450 ZrO2 2 - Zr 0.137900 0.229800 0.854450 ZrO2 2 - Zr 0.362100 0.270200 0.645550 ZrO2 2 - Zr 0.362100 0.479800 0.895550 ZrO2 2 - O 0.034500 0.171000 0.672500 ZrO2 2 - O 0.034500 0.079000 0.922500 ZrO2 2 - O 0.465500 0.421000 0.577500 ZrO2 2 - O 0.465500 0.329000 0.827500 ZrO2 2 - O 0.225500 0.379000 0.739500 ZrO2 2 - O 0.225500 0.371000 0.989500 ZrO2 2 - O 0.274500 0.129000 0.510500 ZrO2 2 - O 0.274500 0.121000 0.760500 ZrO2 2 - Zr 0.137900 0.520200 0.104450 ZrO2 3 - Zr 0.137900 0.729800 0.354450 ZrO2 3 - Zr 0.362100 0.770200 0.145550 ZrO2 3 - Zr 0.362100 0.979800 0.395550 ZrO2 3 - O 0.034500 0.671000 0.172500 ZrO2 3 - O 0.034500 0.579000 0.422500 ZrO2 3 - O 0.465500 0.921000 0.077500 ZrO2 3 - O 0.465500 0.829000 0.327500 ZrO2 3 - O 0.225500 0.879000 0.239500 ZrO2 3 - O 0.225500 0.871000 0.489500 ZrO2 3 - O 0.274500 0.629000 0.010500 ZrO2 3 - O 0.274500 0.621000 0.260500 ZrO2 3 - Zr 0.137900 0.520200 0.604450 ZrO2 4 - Zr 0.137900 0.729800 0.854450 ZrO2 4 - Zr 0.362100 0.770200 0.645550 ZrO2 4 - Zr 0.362100 0.979800 0.895550 ZrO2 4 - O 0.034500 0.671000 0.672500 ZrO2 4 - O 0.034500 0.579000 0.922500 ZrO2 4 - O 0.465500 0.921000 0.577500 ZrO2 4 - O 0.465500 0.829000 0.827500 ZrO2 4 - O 0.225500 0.879000 0.739500 ZrO2 4 - O 0.225500 0.871000 0.989500 ZrO2 4 - O 0.274500 0.629000 0.510500 ZrO2 4 - O 0.274500 0.621000 0.760500 ZrO2 4 - Zr 0.637900 0.020200 0.104450 ZrO2 5 - Zr 0.637900 0.229800 0.354450 ZrO2 5 - Zr 0.862100 0.270200 0.145550 ZrO2 5 - Zr 0.862100 0.479800 0.395550 ZrO2 5 - O 0.534500 0.171000 0.172500 ZrO2 5 - O 0.534500 0.079000 0.422500 ZrO2 5 - O 0.965500 0.421000 0.077500 ZrO2 5 - O 0.965500 0.329000 0.327500 ZrO2 5 - O 0.725500 0.379000 0.239500 ZrO2 5 - O 0.725500 0.371000 0.489500 ZrO2 5 - O 0.774500 0.129000 0.010500 ZrO2 5 - O 0.774500 0.121000 0.260500 ZrO2 5 - Zr 0.637900 0.020200 0.604450 ZrO2 6 - Zr 0.637900 0.229800 0.854450 ZrO2 6 - Zr 0.862100 0.270200 0.645550 ZrO2 6 - Zr 0.862100 0.479800 0.895550 ZrO2 6 - O 0.534500 0.171000 0.672500 ZrO2 6 - O 0.534500 0.079000 0.922500 ZrO2 6 - O 0.965500 0.421000 0.577500 ZrO2 6 - O 0.965500 0.329000 0.827500 ZrO2 6 - O 0.725500 0.379000 0.739500 ZrO2 6 - O 0.725500 0.371000 0.989500 ZrO2 6 - O 0.774500 0.129000 0.510500 ZrO2 6 - O 0.774500 0.121000 0.760500 ZrO2 6 - Zr 0.637900 0.520200 0.104450 ZrO2 7 - Zr 0.637900 0.729800 0.354450 ZrO2 7 - Zr 0.862100 0.770200 0.145550 ZrO2 7 - Zr 0.862100 0.979800 0.395550 ZrO2 7 - O 0.534500 0.671000 0.172500 ZrO2 7 - O 0.534500 0.579000 0.422500 ZrO2 7 - O 0.965500 0.921000 0.077500 ZrO2 7 - O 0.965500 0.829000 0.327500 ZrO2 7 - O 0.725500 0.879000 0.239500 ZrO2 7 - O 0.725500 0.871000 0.489500 ZrO2 7 - O 0.774500 0.629000 0.010500 ZrO2 7 - O 0.774500 0.621000 0.260500 ZrO2 7 - Zr 0.637900 0.520200 0.604450 ZrO2 8 - Zr 0.637900 0.729800 0.854450 ZrO2 8 - Zr 0.862100 0.770200 0.645550 ZrO2 8 - Zr 0.862100 0.979800 0.895550 ZrO2 8 - O 0.534500 0.671000 0.672500 ZrO2 8 - O 0.534500 0.579000 0.922500 ZrO2 8 - O 0.965500 0.921000 0.577500 ZrO2 8 - O 0.965500 0.829000 0.827500 ZrO2 8 - O 0.725500 0.879000 0.739500 ZrO2 8 - O 0.725500 0.871000 0.989500 ZrO2 8 - O 0.774500 0.629000 0.510500 ZrO2 8 - O 0.774500 0.621000 0.760500 ZrO2 8 - &END COORD - &PRINT - &ATOMIC_COORDINATES - &END ATOMIC_COORDINATES - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES off - &END MOLECULES - &SYMMETRY off - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + A 10.33800000 0.00000000 0.00000000 + B 0.00000000 10.46400000 0.00000000 + C -1.71705209 0.00000000 10.54309519 + SYMMETRY ${cell_sym} + &END CELL + &COORD + SCALED + Zr 0.137900 0.020200 0.104450 ZrO2 1 + Zr 0.137900 0.229800 0.354450 ZrO2 1 + Zr 0.362100 0.270200 0.145550 ZrO2 1 + Zr 0.362100 0.479800 0.395550 ZrO2 1 + O 0.034500 0.171000 0.172500 ZrO2 1 + O 0.034500 0.079000 0.422500 ZrO2 1 + O 0.465500 0.421000 0.077500 ZrO2 1 + O 0.465500 0.329000 0.327500 ZrO2 1 + O 0.225500 0.379000 0.239500 ZrO2 1 + O 0.225500 0.371000 0.489500 ZrO2 1 + O 0.274500 0.129000 0.010500 ZrO2 1 + O 0.274500 0.121000 0.260500 ZrO2 1 + Zr 0.137900 0.020200 0.604450 ZrO2 2 + Zr 0.137900 0.229800 0.854450 ZrO2 2 + Zr 0.362100 0.270200 0.645550 ZrO2 2 + Zr 0.362100 0.479800 0.895550 ZrO2 2 + O 0.034500 0.171000 0.672500 ZrO2 2 + O 0.034500 0.079000 0.922500 ZrO2 2 + O 0.465500 0.421000 0.577500 ZrO2 2 + O 0.465500 0.329000 0.827500 ZrO2 2 + O 0.225500 0.379000 0.739500 ZrO2 2 + O 0.225500 0.371000 0.989500 ZrO2 2 + O 0.274500 0.129000 0.510500 ZrO2 2 + O 0.274500 0.121000 0.760500 ZrO2 2 + Zr 0.137900 0.520200 0.104450 ZrO2 3 + Zr 0.137900 0.729800 0.354450 ZrO2 3 + Zr 0.362100 0.770200 0.145550 ZrO2 3 + Zr 0.362100 0.979800 0.395550 ZrO2 3 + O 0.034500 0.671000 0.172500 ZrO2 3 + O 0.034500 0.579000 0.422500 ZrO2 3 + O 0.465500 0.921000 0.077500 ZrO2 3 + O 0.465500 0.829000 0.327500 ZrO2 3 + O 0.225500 0.879000 0.239500 ZrO2 3 + O 0.225500 0.871000 0.489500 ZrO2 3 + O 0.274500 0.629000 0.010500 ZrO2 3 + O 0.274500 0.621000 0.260500 ZrO2 3 + Zr 0.137900 0.520200 0.604450 ZrO2 4 + Zr 0.137900 0.729800 0.854450 ZrO2 4 + Zr 0.362100 0.770200 0.645550 ZrO2 4 + Zr 0.362100 0.979800 0.895550 ZrO2 4 + O 0.034500 0.671000 0.672500 ZrO2 4 + O 0.034500 0.579000 0.922500 ZrO2 4 + O 0.465500 0.921000 0.577500 ZrO2 4 + O 0.465500 0.829000 0.827500 ZrO2 4 + O 0.225500 0.879000 0.739500 ZrO2 4 + O 0.225500 0.871000 0.989500 ZrO2 4 + O 0.274500 0.629000 0.510500 ZrO2 4 + O 0.274500 0.621000 0.760500 ZrO2 4 + Zr 0.637900 0.020200 0.104450 ZrO2 5 + Zr 0.637900 0.229800 0.354450 ZrO2 5 + Zr 0.862100 0.270200 0.145550 ZrO2 5 + Zr 0.862100 0.479800 0.395550 ZrO2 5 + O 0.534500 0.171000 0.172500 ZrO2 5 + O 0.534500 0.079000 0.422500 ZrO2 5 + O 0.965500 0.421000 0.077500 ZrO2 5 + O 0.965500 0.329000 0.327500 ZrO2 5 + O 0.725500 0.379000 0.239500 ZrO2 5 + O 0.725500 0.371000 0.489500 ZrO2 5 + O 0.774500 0.129000 0.010500 ZrO2 5 + O 0.774500 0.121000 0.260500 ZrO2 5 + Zr 0.637900 0.020200 0.604450 ZrO2 6 + Zr 0.637900 0.229800 0.854450 ZrO2 6 + Zr 0.862100 0.270200 0.645550 ZrO2 6 + Zr 0.862100 0.479800 0.895550 ZrO2 6 + O 0.534500 0.171000 0.672500 ZrO2 6 + O 0.534500 0.079000 0.922500 ZrO2 6 + O 0.965500 0.421000 0.577500 ZrO2 6 + O 0.965500 0.329000 0.827500 ZrO2 6 + O 0.725500 0.379000 0.739500 ZrO2 6 + O 0.725500 0.371000 0.989500 ZrO2 6 + O 0.774500 0.129000 0.510500 ZrO2 6 + O 0.774500 0.121000 0.760500 ZrO2 6 + Zr 0.637900 0.520200 0.104450 ZrO2 7 + Zr 0.637900 0.729800 0.354450 ZrO2 7 + Zr 0.862100 0.770200 0.145550 ZrO2 7 + Zr 0.862100 0.979800 0.395550 ZrO2 7 + O 0.534500 0.671000 0.172500 ZrO2 7 + O 0.534500 0.579000 0.422500 ZrO2 7 + O 0.965500 0.921000 0.077500 ZrO2 7 + O 0.965500 0.829000 0.327500 ZrO2 7 + O 0.725500 0.879000 0.239500 ZrO2 7 + O 0.725500 0.871000 0.489500 ZrO2 7 + O 0.774500 0.629000 0.010500 ZrO2 7 + O 0.774500 0.621000 0.260500 ZrO2 7 + Zr 0.637900 0.520200 0.604450 ZrO2 8 + Zr 0.637900 0.729800 0.854450 ZrO2 8 + Zr 0.862100 0.770200 0.645550 ZrO2 8 + Zr 0.862100 0.979800 0.895550 ZrO2 8 + O 0.534500 0.671000 0.672500 ZrO2 8 + O 0.534500 0.579000 0.922500 ZrO2 8 + O 0.965500 0.921000 0.577500 ZrO2 8 + O 0.965500 0.829000 0.827500 ZrO2 8 + O 0.725500 0.879000 0.739500 ZrO2 8 + O 0.725500 0.871000 0.989500 ZrO2 8 + O 0.774500 0.629000 0.510500 ZrO2 8 + O 0.774500 0.621000 0.760500 ZrO2 8 + &END COORD + &PRINT + &ATOMIC_COORDINATES + &END ATOMIC_COORDINATES + &CELL + &END CELL + &KINDS + &END KINDS + &MOLECULES off + &END MOLECULES + &SYMMETRY off + &END SYMMETRY + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cell_sym_tetragonal_ab.inp b/tests/Fist/regtest-opt/cell_sym_tetragonal_ab.inp index 9ea4b331b1..6ae44959db 100644 --- a/tests/Fist/regtest-opt/cell_sym_tetragonal_ab.inp +++ b/tests/Fist/regtest-opt/cell_sym_tetragonal_ab.inp @@ -1,269 +1,268 @@ @SET cell_sym tetragonal_ab - &GLOBAL - PROJECT cell_sym_${cell_sym} - PRINT_LEVEL low - RUN_TYPE cell_opt + PRINT_LEVEL low + PROJECT cell_sym_${cell_sym} + RUN_TYPE cell_opt &END GLOBAL &MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 0.0 - KEEP_ANGLES no - KEEP_SYMMETRY yes - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER LBFGS - PRESSURE_TOLERANCE [bar] 100.0 - RMS_DR 0.0003 - RMS_FORCE 0.00003 - TYPE direct_cell_opt - &END CELL_OPT - &PRINT - &CELL on - &EACH - MD 1 - &END EACH - &END CELL - &RESTART on - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 1000 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS off - &EACH - MD 1 - &END EACH - &END STRESS - &STRUCTURE_DATA - POSITION 1..12 - POSITION_SCALED 1..12 - &END STRUCTURE_DATA - &TRAJECTORY - FORMAT xyz - &EACH - GEO_OPT 1 - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT + &CELL_OPT + EXTERNAL_PRESSURE [bar] 0.0 + KEEP_ANGLES no + KEEP_SYMMETRY yes + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER LBFGS + PRESSURE_TOLERANCE [bar] 100.0 + RMS_DR 0.0003 + RMS_FORCE 0.00003 + TYPE direct_cell_opt + &END CELL_OPT + &PRINT + &CELL on + &EACH + MD 1 + &END EACH + &END CELL + &RESTART on + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 1000 + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRESS off + &EACH + MD 1 + &END EACH + &END STRESS + &STRUCTURE_DATA + POSITION 1..12 + POSITION_SCALED 1..12 + &END STRUCTURE_DATA + &TRAJECTORY + FORMAT xyz + &EACH + GEO_OPT 1 + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES off + &EACH + MD 1 + &END EACH + &END VELOCITIES + &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR analytical - &MM - &FORCEFIELD - &SHELL O - CORE_CHARGE +0.077 - SHELL_CHARGE -2.077 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 27.29 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &SHELL Zr - CORE_CHARGE +2.65 - SHELL_CHARGE +1.35 - MASS_FRACTION 0.01 - SPRING [eV*angstrom^-2] 169.617 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &WILLIAMS - ATOMS O O - A [eV] 22764.30 - B [angstrom^-1] 1/0.1490 - C [eV*angstrom^6] 27.890 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS O Zr - A [eV] 985.869 - B [angstrom^-1] 1/0.3760 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS Zr Zr - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR analytical + &MM + &FORCEFIELD + &NONBONDED + &WILLIAMS + A [eV] 22764.30 + ATOMS O O + B [angstrom^-1] 1/0.1490 + C [eV*angstrom^6] 27.890 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 985.869 + ATOMS O Zr + B [angstrom^-1] 1/0.3760 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS Zr Zr + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +0.077 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -2.077 + SPRING [eV*angstrom^-2] 27.29 + &END SHELL + &SHELL Zr + CORE_CHARGE +2.65 + MASS_FRACTION 0.01 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE +1.35 + SPRING [eV*angstrom^-2] 169.617 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO off + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM &PRINT - &FF_INFO off - SPLINE_DATA - SPLINE_INFO - &END FF_INFO + &FORCES off + &END FORCES + &GRID_INFORMATION off + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + CELL_OPT 1 + GEO_OPT 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + GEO_OPT 1 + &END EACH + &END STRESS_TENSOR &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION off - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - CELL_OPT 1 - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 10.33800000 0.00000000 0.00000000 - B 0.00000000 10.46400000 0.00000000 - C -1.71705209 0.00000000 10.54309519 - SYMMETRY ${cell_sym} - &END CELL - &COORD - SCALED - Zr 0.137900 0.020200 0.104450 ZrO2 1 - Zr 0.137900 0.229800 0.354450 ZrO2 1 - Zr 0.362100 0.270200 0.145550 ZrO2 1 - Zr 0.362100 0.479800 0.395550 ZrO2 1 - O 0.034500 0.171000 0.172500 ZrO2 1 - O 0.034500 0.079000 0.422500 ZrO2 1 - O 0.465500 0.421000 0.077500 ZrO2 1 - O 0.465500 0.329000 0.327500 ZrO2 1 - O 0.225500 0.379000 0.239500 ZrO2 1 - O 0.225500 0.371000 0.489500 ZrO2 1 - O 0.274500 0.129000 0.010500 ZrO2 1 - O 0.274500 0.121000 0.260500 ZrO2 1 - Zr 0.137900 0.020200 0.604450 ZrO2 2 - Zr 0.137900 0.229800 0.854450 ZrO2 2 - Zr 0.362100 0.270200 0.645550 ZrO2 2 - Zr 0.362100 0.479800 0.895550 ZrO2 2 - O 0.034500 0.171000 0.672500 ZrO2 2 - O 0.034500 0.079000 0.922500 ZrO2 2 - O 0.465500 0.421000 0.577500 ZrO2 2 - O 0.465500 0.329000 0.827500 ZrO2 2 - O 0.225500 0.379000 0.739500 ZrO2 2 - O 0.225500 0.371000 0.989500 ZrO2 2 - O 0.274500 0.129000 0.510500 ZrO2 2 - O 0.274500 0.121000 0.760500 ZrO2 2 - Zr 0.137900 0.520200 0.104450 ZrO2 3 - Zr 0.137900 0.729800 0.354450 ZrO2 3 - Zr 0.362100 0.770200 0.145550 ZrO2 3 - Zr 0.362100 0.979800 0.395550 ZrO2 3 - O 0.034500 0.671000 0.172500 ZrO2 3 - O 0.034500 0.579000 0.422500 ZrO2 3 - O 0.465500 0.921000 0.077500 ZrO2 3 - O 0.465500 0.829000 0.327500 ZrO2 3 - O 0.225500 0.879000 0.239500 ZrO2 3 - O 0.225500 0.871000 0.489500 ZrO2 3 - O 0.274500 0.629000 0.010500 ZrO2 3 - O 0.274500 0.621000 0.260500 ZrO2 3 - Zr 0.137900 0.520200 0.604450 ZrO2 4 - Zr 0.137900 0.729800 0.854450 ZrO2 4 - Zr 0.362100 0.770200 0.645550 ZrO2 4 - Zr 0.362100 0.979800 0.895550 ZrO2 4 - O 0.034500 0.671000 0.672500 ZrO2 4 - O 0.034500 0.579000 0.922500 ZrO2 4 - O 0.465500 0.921000 0.577500 ZrO2 4 - O 0.465500 0.829000 0.827500 ZrO2 4 - O 0.225500 0.879000 0.739500 ZrO2 4 - O 0.225500 0.871000 0.989500 ZrO2 4 - O 0.274500 0.629000 0.510500 ZrO2 4 - O 0.274500 0.621000 0.760500 ZrO2 4 - Zr 0.637900 0.020200 0.104450 ZrO2 5 - Zr 0.637900 0.229800 0.354450 ZrO2 5 - Zr 0.862100 0.270200 0.145550 ZrO2 5 - Zr 0.862100 0.479800 0.395550 ZrO2 5 - O 0.534500 0.171000 0.172500 ZrO2 5 - O 0.534500 0.079000 0.422500 ZrO2 5 - O 0.965500 0.421000 0.077500 ZrO2 5 - O 0.965500 0.329000 0.327500 ZrO2 5 - O 0.725500 0.379000 0.239500 ZrO2 5 - O 0.725500 0.371000 0.489500 ZrO2 5 - O 0.774500 0.129000 0.010500 ZrO2 5 - O 0.774500 0.121000 0.260500 ZrO2 5 - Zr 0.637900 0.020200 0.604450 ZrO2 6 - Zr 0.637900 0.229800 0.854450 ZrO2 6 - Zr 0.862100 0.270200 0.645550 ZrO2 6 - Zr 0.862100 0.479800 0.895550 ZrO2 6 - O 0.534500 0.171000 0.672500 ZrO2 6 - O 0.534500 0.079000 0.922500 ZrO2 6 - O 0.965500 0.421000 0.577500 ZrO2 6 - O 0.965500 0.329000 0.827500 ZrO2 6 - O 0.725500 0.379000 0.739500 ZrO2 6 - O 0.725500 0.371000 0.989500 ZrO2 6 - O 0.774500 0.129000 0.510500 ZrO2 6 - O 0.774500 0.121000 0.760500 ZrO2 6 - Zr 0.637900 0.520200 0.104450 ZrO2 7 - Zr 0.637900 0.729800 0.354450 ZrO2 7 - Zr 0.862100 0.770200 0.145550 ZrO2 7 - Zr 0.862100 0.979800 0.395550 ZrO2 7 - O 0.534500 0.671000 0.172500 ZrO2 7 - O 0.534500 0.579000 0.422500 ZrO2 7 - O 0.965500 0.921000 0.077500 ZrO2 7 - O 0.965500 0.829000 0.327500 ZrO2 7 - O 0.725500 0.879000 0.239500 ZrO2 7 - O 0.725500 0.871000 0.489500 ZrO2 7 - O 0.774500 0.629000 0.010500 ZrO2 7 - O 0.774500 0.621000 0.260500 ZrO2 7 - Zr 0.637900 0.520200 0.604450 ZrO2 8 - Zr 0.637900 0.729800 0.854450 ZrO2 8 - Zr 0.862100 0.770200 0.645550 ZrO2 8 - Zr 0.862100 0.979800 0.895550 ZrO2 8 - O 0.534500 0.671000 0.672500 ZrO2 8 - O 0.534500 0.579000 0.922500 ZrO2 8 - O 0.965500 0.921000 0.577500 ZrO2 8 - O 0.965500 0.829000 0.827500 ZrO2 8 - O 0.725500 0.879000 0.739500 ZrO2 8 - O 0.725500 0.871000 0.989500 ZrO2 8 - O 0.774500 0.629000 0.510500 ZrO2 8 - O 0.774500 0.621000 0.760500 ZrO2 8 - &END COORD - &PRINT - &ATOMIC_COORDINATES - &END ATOMIC_COORDINATES - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES off - &END MOLECULES - &SYMMETRY off - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + A 10.33800000 0.00000000 0.00000000 + B 0.00000000 10.46400000 0.00000000 + C -1.71705209 0.00000000 10.54309519 + SYMMETRY ${cell_sym} + &END CELL + &COORD + SCALED + Zr 0.137900 0.020200 0.104450 ZrO2 1 + Zr 0.137900 0.229800 0.354450 ZrO2 1 + Zr 0.362100 0.270200 0.145550 ZrO2 1 + Zr 0.362100 0.479800 0.395550 ZrO2 1 + O 0.034500 0.171000 0.172500 ZrO2 1 + O 0.034500 0.079000 0.422500 ZrO2 1 + O 0.465500 0.421000 0.077500 ZrO2 1 + O 0.465500 0.329000 0.327500 ZrO2 1 + O 0.225500 0.379000 0.239500 ZrO2 1 + O 0.225500 0.371000 0.489500 ZrO2 1 + O 0.274500 0.129000 0.010500 ZrO2 1 + O 0.274500 0.121000 0.260500 ZrO2 1 + Zr 0.137900 0.020200 0.604450 ZrO2 2 + Zr 0.137900 0.229800 0.854450 ZrO2 2 + Zr 0.362100 0.270200 0.645550 ZrO2 2 + Zr 0.362100 0.479800 0.895550 ZrO2 2 + O 0.034500 0.171000 0.672500 ZrO2 2 + O 0.034500 0.079000 0.922500 ZrO2 2 + O 0.465500 0.421000 0.577500 ZrO2 2 + O 0.465500 0.329000 0.827500 ZrO2 2 + O 0.225500 0.379000 0.739500 ZrO2 2 + O 0.225500 0.371000 0.989500 ZrO2 2 + O 0.274500 0.129000 0.510500 ZrO2 2 + O 0.274500 0.121000 0.760500 ZrO2 2 + Zr 0.137900 0.520200 0.104450 ZrO2 3 + Zr 0.137900 0.729800 0.354450 ZrO2 3 + Zr 0.362100 0.770200 0.145550 ZrO2 3 + Zr 0.362100 0.979800 0.395550 ZrO2 3 + O 0.034500 0.671000 0.172500 ZrO2 3 + O 0.034500 0.579000 0.422500 ZrO2 3 + O 0.465500 0.921000 0.077500 ZrO2 3 + O 0.465500 0.829000 0.327500 ZrO2 3 + O 0.225500 0.879000 0.239500 ZrO2 3 + O 0.225500 0.871000 0.489500 ZrO2 3 + O 0.274500 0.629000 0.010500 ZrO2 3 + O 0.274500 0.621000 0.260500 ZrO2 3 + Zr 0.137900 0.520200 0.604450 ZrO2 4 + Zr 0.137900 0.729800 0.854450 ZrO2 4 + Zr 0.362100 0.770200 0.645550 ZrO2 4 + Zr 0.362100 0.979800 0.895550 ZrO2 4 + O 0.034500 0.671000 0.672500 ZrO2 4 + O 0.034500 0.579000 0.922500 ZrO2 4 + O 0.465500 0.921000 0.577500 ZrO2 4 + O 0.465500 0.829000 0.827500 ZrO2 4 + O 0.225500 0.879000 0.739500 ZrO2 4 + O 0.225500 0.871000 0.989500 ZrO2 4 + O 0.274500 0.629000 0.510500 ZrO2 4 + O 0.274500 0.621000 0.760500 ZrO2 4 + Zr 0.637900 0.020200 0.104450 ZrO2 5 + Zr 0.637900 0.229800 0.354450 ZrO2 5 + Zr 0.862100 0.270200 0.145550 ZrO2 5 + Zr 0.862100 0.479800 0.395550 ZrO2 5 + O 0.534500 0.171000 0.172500 ZrO2 5 + O 0.534500 0.079000 0.422500 ZrO2 5 + O 0.965500 0.421000 0.077500 ZrO2 5 + O 0.965500 0.329000 0.327500 ZrO2 5 + O 0.725500 0.379000 0.239500 ZrO2 5 + O 0.725500 0.371000 0.489500 ZrO2 5 + O 0.774500 0.129000 0.010500 ZrO2 5 + O 0.774500 0.121000 0.260500 ZrO2 5 + Zr 0.637900 0.020200 0.604450 ZrO2 6 + Zr 0.637900 0.229800 0.854450 ZrO2 6 + Zr 0.862100 0.270200 0.645550 ZrO2 6 + Zr 0.862100 0.479800 0.895550 ZrO2 6 + O 0.534500 0.171000 0.672500 ZrO2 6 + O 0.534500 0.079000 0.922500 ZrO2 6 + O 0.965500 0.421000 0.577500 ZrO2 6 + O 0.965500 0.329000 0.827500 ZrO2 6 + O 0.725500 0.379000 0.739500 ZrO2 6 + O 0.725500 0.371000 0.989500 ZrO2 6 + O 0.774500 0.129000 0.510500 ZrO2 6 + O 0.774500 0.121000 0.760500 ZrO2 6 + Zr 0.637900 0.520200 0.104450 ZrO2 7 + Zr 0.637900 0.729800 0.354450 ZrO2 7 + Zr 0.862100 0.770200 0.145550 ZrO2 7 + Zr 0.862100 0.979800 0.395550 ZrO2 7 + O 0.534500 0.671000 0.172500 ZrO2 7 + O 0.534500 0.579000 0.422500 ZrO2 7 + O 0.965500 0.921000 0.077500 ZrO2 7 + O 0.965500 0.829000 0.327500 ZrO2 7 + O 0.725500 0.879000 0.239500 ZrO2 7 + O 0.725500 0.871000 0.489500 ZrO2 7 + O 0.774500 0.629000 0.010500 ZrO2 7 + O 0.774500 0.621000 0.260500 ZrO2 7 + Zr 0.637900 0.520200 0.604450 ZrO2 8 + Zr 0.637900 0.729800 0.854450 ZrO2 8 + Zr 0.862100 0.770200 0.645550 ZrO2 8 + Zr 0.862100 0.979800 0.895550 ZrO2 8 + O 0.534500 0.671000 0.672500 ZrO2 8 + O 0.534500 0.579000 0.922500 ZrO2 8 + O 0.965500 0.921000 0.577500 ZrO2 8 + O 0.965500 0.829000 0.827500 ZrO2 8 + O 0.725500 0.879000 0.739500 ZrO2 8 + O 0.725500 0.871000 0.989500 ZrO2 8 + O 0.774500 0.629000 0.510500 ZrO2 8 + O 0.774500 0.621000 0.760500 ZrO2 8 + &END COORD + &PRINT + &ATOMIC_COORDINATES + &END ATOMIC_COORDINATES + &CELL + &END CELL + &KINDS + &END KINDS + &MOLECULES off + &END MOLECULES + &SYMMETRY off + &END SYMMETRY + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cell_sym_tetragonal_ac.inp b/tests/Fist/regtest-opt/cell_sym_tetragonal_ac.inp index 40573544f8..d46361b0c7 100644 --- a/tests/Fist/regtest-opt/cell_sym_tetragonal_ac.inp +++ b/tests/Fist/regtest-opt/cell_sym_tetragonal_ac.inp @@ -1,269 +1,268 @@ @SET cell_sym tetragonal_ac - &GLOBAL - PROJECT cell_sym_${cell_sym} - PRINT_LEVEL low - RUN_TYPE cell_opt + PRINT_LEVEL low + PROJECT cell_sym_${cell_sym} + RUN_TYPE cell_opt &END GLOBAL &MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 0.0 - KEEP_ANGLES no - KEEP_SYMMETRY yes - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER LBFGS - PRESSURE_TOLERANCE [bar] 100.0 - RMS_DR 0.0003 - RMS_FORCE 0.00003 - TYPE direct_cell_opt - &END CELL_OPT - &PRINT - &CELL on - &EACH - MD 1 - &END EACH - &END CELL - &RESTART on - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 1000 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS off - &EACH - MD 1 - &END EACH - &END STRESS - &STRUCTURE_DATA - POSITION 1..12 - POSITION_SCALED 1..12 - &END STRUCTURE_DATA - &TRAJECTORY - FORMAT xyz - &EACH - GEO_OPT 1 - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT + &CELL_OPT + EXTERNAL_PRESSURE [bar] 0.0 + KEEP_ANGLES no + KEEP_SYMMETRY yes + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER LBFGS + PRESSURE_TOLERANCE [bar] 100.0 + RMS_DR 0.0003 + RMS_FORCE 0.00003 + TYPE direct_cell_opt + &END CELL_OPT + &PRINT + &CELL on + &EACH + MD 1 + &END EACH + &END CELL + &RESTART on + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 1000 + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRESS off + &EACH + MD 1 + &END EACH + &END STRESS + &STRUCTURE_DATA + POSITION 1..12 + POSITION_SCALED 1..12 + &END STRUCTURE_DATA + &TRAJECTORY + FORMAT xyz + &EACH + GEO_OPT 1 + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES off + &EACH + MD 1 + &END EACH + &END VELOCITIES + &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR analytical - &MM - &FORCEFIELD - &SHELL O - CORE_CHARGE +0.077 - SHELL_CHARGE -2.077 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 27.29 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &SHELL Zr - CORE_CHARGE +2.65 - SHELL_CHARGE +1.35 - MASS_FRACTION 0.01 - SPRING [eV*angstrom^-2] 169.617 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &WILLIAMS - ATOMS O O - A [eV] 22764.30 - B [angstrom^-1] 1/0.1490 - C [eV*angstrom^6] 27.890 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS O Zr - A [eV] 985.869 - B [angstrom^-1] 1/0.3760 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS Zr Zr - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR analytical + &MM + &FORCEFIELD + &NONBONDED + &WILLIAMS + A [eV] 22764.30 + ATOMS O O + B [angstrom^-1] 1/0.1490 + C [eV*angstrom^6] 27.890 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 985.869 + ATOMS O Zr + B [angstrom^-1] 1/0.3760 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS Zr Zr + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +0.077 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -2.077 + SPRING [eV*angstrom^-2] 27.29 + &END SHELL + &SHELL Zr + CORE_CHARGE +2.65 + MASS_FRACTION 0.01 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE +1.35 + SPRING [eV*angstrom^-2] 169.617 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO off + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM &PRINT - &FF_INFO off - SPLINE_DATA - SPLINE_INFO - &END FF_INFO + &FORCES off + &END FORCES + &GRID_INFORMATION off + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + CELL_OPT 1 + GEO_OPT 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + GEO_OPT 1 + &END EACH + &END STRESS_TENSOR &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION off - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - CELL_OPT 1 - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 10.33800000 0.00000000 0.00000000 - B 0.00000000 10.46400000 0.00000000 - C -1.71705209 0.00000000 10.54309519 - SYMMETRY ${cell_sym} - &END CELL - &COORD - SCALED - Zr 0.137900 0.020200 0.104450 ZrO2 1 - Zr 0.137900 0.229800 0.354450 ZrO2 1 - Zr 0.362100 0.270200 0.145550 ZrO2 1 - Zr 0.362100 0.479800 0.395550 ZrO2 1 - O 0.034500 0.171000 0.172500 ZrO2 1 - O 0.034500 0.079000 0.422500 ZrO2 1 - O 0.465500 0.421000 0.077500 ZrO2 1 - O 0.465500 0.329000 0.327500 ZrO2 1 - O 0.225500 0.379000 0.239500 ZrO2 1 - O 0.225500 0.371000 0.489500 ZrO2 1 - O 0.274500 0.129000 0.010500 ZrO2 1 - O 0.274500 0.121000 0.260500 ZrO2 1 - Zr 0.137900 0.020200 0.604450 ZrO2 2 - Zr 0.137900 0.229800 0.854450 ZrO2 2 - Zr 0.362100 0.270200 0.645550 ZrO2 2 - Zr 0.362100 0.479800 0.895550 ZrO2 2 - O 0.034500 0.171000 0.672500 ZrO2 2 - O 0.034500 0.079000 0.922500 ZrO2 2 - O 0.465500 0.421000 0.577500 ZrO2 2 - O 0.465500 0.329000 0.827500 ZrO2 2 - O 0.225500 0.379000 0.739500 ZrO2 2 - O 0.225500 0.371000 0.989500 ZrO2 2 - O 0.274500 0.129000 0.510500 ZrO2 2 - O 0.274500 0.121000 0.760500 ZrO2 2 - Zr 0.137900 0.520200 0.104450 ZrO2 3 - Zr 0.137900 0.729800 0.354450 ZrO2 3 - Zr 0.362100 0.770200 0.145550 ZrO2 3 - Zr 0.362100 0.979800 0.395550 ZrO2 3 - O 0.034500 0.671000 0.172500 ZrO2 3 - O 0.034500 0.579000 0.422500 ZrO2 3 - O 0.465500 0.921000 0.077500 ZrO2 3 - O 0.465500 0.829000 0.327500 ZrO2 3 - O 0.225500 0.879000 0.239500 ZrO2 3 - O 0.225500 0.871000 0.489500 ZrO2 3 - O 0.274500 0.629000 0.010500 ZrO2 3 - O 0.274500 0.621000 0.260500 ZrO2 3 - Zr 0.137900 0.520200 0.604450 ZrO2 4 - Zr 0.137900 0.729800 0.854450 ZrO2 4 - Zr 0.362100 0.770200 0.645550 ZrO2 4 - Zr 0.362100 0.979800 0.895550 ZrO2 4 - O 0.034500 0.671000 0.672500 ZrO2 4 - O 0.034500 0.579000 0.922500 ZrO2 4 - O 0.465500 0.921000 0.577500 ZrO2 4 - O 0.465500 0.829000 0.827500 ZrO2 4 - O 0.225500 0.879000 0.739500 ZrO2 4 - O 0.225500 0.871000 0.989500 ZrO2 4 - O 0.274500 0.629000 0.510500 ZrO2 4 - O 0.274500 0.621000 0.760500 ZrO2 4 - Zr 0.637900 0.020200 0.104450 ZrO2 5 - Zr 0.637900 0.229800 0.354450 ZrO2 5 - Zr 0.862100 0.270200 0.145550 ZrO2 5 - Zr 0.862100 0.479800 0.395550 ZrO2 5 - O 0.534500 0.171000 0.172500 ZrO2 5 - O 0.534500 0.079000 0.422500 ZrO2 5 - O 0.965500 0.421000 0.077500 ZrO2 5 - O 0.965500 0.329000 0.327500 ZrO2 5 - O 0.725500 0.379000 0.239500 ZrO2 5 - O 0.725500 0.371000 0.489500 ZrO2 5 - O 0.774500 0.129000 0.010500 ZrO2 5 - O 0.774500 0.121000 0.260500 ZrO2 5 - Zr 0.637900 0.020200 0.604450 ZrO2 6 - Zr 0.637900 0.229800 0.854450 ZrO2 6 - Zr 0.862100 0.270200 0.645550 ZrO2 6 - Zr 0.862100 0.479800 0.895550 ZrO2 6 - O 0.534500 0.171000 0.672500 ZrO2 6 - O 0.534500 0.079000 0.922500 ZrO2 6 - O 0.965500 0.421000 0.577500 ZrO2 6 - O 0.965500 0.329000 0.827500 ZrO2 6 - O 0.725500 0.379000 0.739500 ZrO2 6 - O 0.725500 0.371000 0.989500 ZrO2 6 - O 0.774500 0.129000 0.510500 ZrO2 6 - O 0.774500 0.121000 0.760500 ZrO2 6 - Zr 0.637900 0.520200 0.104450 ZrO2 7 - Zr 0.637900 0.729800 0.354450 ZrO2 7 - Zr 0.862100 0.770200 0.145550 ZrO2 7 - Zr 0.862100 0.979800 0.395550 ZrO2 7 - O 0.534500 0.671000 0.172500 ZrO2 7 - O 0.534500 0.579000 0.422500 ZrO2 7 - O 0.965500 0.921000 0.077500 ZrO2 7 - O 0.965500 0.829000 0.327500 ZrO2 7 - O 0.725500 0.879000 0.239500 ZrO2 7 - O 0.725500 0.871000 0.489500 ZrO2 7 - O 0.774500 0.629000 0.010500 ZrO2 7 - O 0.774500 0.621000 0.260500 ZrO2 7 - Zr 0.637900 0.520200 0.604450 ZrO2 8 - Zr 0.637900 0.729800 0.854450 ZrO2 8 - Zr 0.862100 0.770200 0.645550 ZrO2 8 - Zr 0.862100 0.979800 0.895550 ZrO2 8 - O 0.534500 0.671000 0.672500 ZrO2 8 - O 0.534500 0.579000 0.922500 ZrO2 8 - O 0.965500 0.921000 0.577500 ZrO2 8 - O 0.965500 0.829000 0.827500 ZrO2 8 - O 0.725500 0.879000 0.739500 ZrO2 8 - O 0.725500 0.871000 0.989500 ZrO2 8 - O 0.774500 0.629000 0.510500 ZrO2 8 - O 0.774500 0.621000 0.760500 ZrO2 8 - &END COORD - &PRINT - &ATOMIC_COORDINATES - &END ATOMIC_COORDINATES - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES off - &END MOLECULES - &SYMMETRY off - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + A 10.33800000 0.00000000 0.00000000 + B 0.00000000 10.46400000 0.00000000 + C -1.71705209 0.00000000 10.54309519 + SYMMETRY ${cell_sym} + &END CELL + &COORD + SCALED + Zr 0.137900 0.020200 0.104450 ZrO2 1 + Zr 0.137900 0.229800 0.354450 ZrO2 1 + Zr 0.362100 0.270200 0.145550 ZrO2 1 + Zr 0.362100 0.479800 0.395550 ZrO2 1 + O 0.034500 0.171000 0.172500 ZrO2 1 + O 0.034500 0.079000 0.422500 ZrO2 1 + O 0.465500 0.421000 0.077500 ZrO2 1 + O 0.465500 0.329000 0.327500 ZrO2 1 + O 0.225500 0.379000 0.239500 ZrO2 1 + O 0.225500 0.371000 0.489500 ZrO2 1 + O 0.274500 0.129000 0.010500 ZrO2 1 + O 0.274500 0.121000 0.260500 ZrO2 1 + Zr 0.137900 0.020200 0.604450 ZrO2 2 + Zr 0.137900 0.229800 0.854450 ZrO2 2 + Zr 0.362100 0.270200 0.645550 ZrO2 2 + Zr 0.362100 0.479800 0.895550 ZrO2 2 + O 0.034500 0.171000 0.672500 ZrO2 2 + O 0.034500 0.079000 0.922500 ZrO2 2 + O 0.465500 0.421000 0.577500 ZrO2 2 + O 0.465500 0.329000 0.827500 ZrO2 2 + O 0.225500 0.379000 0.739500 ZrO2 2 + O 0.225500 0.371000 0.989500 ZrO2 2 + O 0.274500 0.129000 0.510500 ZrO2 2 + O 0.274500 0.121000 0.760500 ZrO2 2 + Zr 0.137900 0.520200 0.104450 ZrO2 3 + Zr 0.137900 0.729800 0.354450 ZrO2 3 + Zr 0.362100 0.770200 0.145550 ZrO2 3 + Zr 0.362100 0.979800 0.395550 ZrO2 3 + O 0.034500 0.671000 0.172500 ZrO2 3 + O 0.034500 0.579000 0.422500 ZrO2 3 + O 0.465500 0.921000 0.077500 ZrO2 3 + O 0.465500 0.829000 0.327500 ZrO2 3 + O 0.225500 0.879000 0.239500 ZrO2 3 + O 0.225500 0.871000 0.489500 ZrO2 3 + O 0.274500 0.629000 0.010500 ZrO2 3 + O 0.274500 0.621000 0.260500 ZrO2 3 + Zr 0.137900 0.520200 0.604450 ZrO2 4 + Zr 0.137900 0.729800 0.854450 ZrO2 4 + Zr 0.362100 0.770200 0.645550 ZrO2 4 + Zr 0.362100 0.979800 0.895550 ZrO2 4 + O 0.034500 0.671000 0.672500 ZrO2 4 + O 0.034500 0.579000 0.922500 ZrO2 4 + O 0.465500 0.921000 0.577500 ZrO2 4 + O 0.465500 0.829000 0.827500 ZrO2 4 + O 0.225500 0.879000 0.739500 ZrO2 4 + O 0.225500 0.871000 0.989500 ZrO2 4 + O 0.274500 0.629000 0.510500 ZrO2 4 + O 0.274500 0.621000 0.760500 ZrO2 4 + Zr 0.637900 0.020200 0.104450 ZrO2 5 + Zr 0.637900 0.229800 0.354450 ZrO2 5 + Zr 0.862100 0.270200 0.145550 ZrO2 5 + Zr 0.862100 0.479800 0.395550 ZrO2 5 + O 0.534500 0.171000 0.172500 ZrO2 5 + O 0.534500 0.079000 0.422500 ZrO2 5 + O 0.965500 0.421000 0.077500 ZrO2 5 + O 0.965500 0.329000 0.327500 ZrO2 5 + O 0.725500 0.379000 0.239500 ZrO2 5 + O 0.725500 0.371000 0.489500 ZrO2 5 + O 0.774500 0.129000 0.010500 ZrO2 5 + O 0.774500 0.121000 0.260500 ZrO2 5 + Zr 0.637900 0.020200 0.604450 ZrO2 6 + Zr 0.637900 0.229800 0.854450 ZrO2 6 + Zr 0.862100 0.270200 0.645550 ZrO2 6 + Zr 0.862100 0.479800 0.895550 ZrO2 6 + O 0.534500 0.171000 0.672500 ZrO2 6 + O 0.534500 0.079000 0.922500 ZrO2 6 + O 0.965500 0.421000 0.577500 ZrO2 6 + O 0.965500 0.329000 0.827500 ZrO2 6 + O 0.725500 0.379000 0.739500 ZrO2 6 + O 0.725500 0.371000 0.989500 ZrO2 6 + O 0.774500 0.129000 0.510500 ZrO2 6 + O 0.774500 0.121000 0.760500 ZrO2 6 + Zr 0.637900 0.520200 0.104450 ZrO2 7 + Zr 0.637900 0.729800 0.354450 ZrO2 7 + Zr 0.862100 0.770200 0.145550 ZrO2 7 + Zr 0.862100 0.979800 0.395550 ZrO2 7 + O 0.534500 0.671000 0.172500 ZrO2 7 + O 0.534500 0.579000 0.422500 ZrO2 7 + O 0.965500 0.921000 0.077500 ZrO2 7 + O 0.965500 0.829000 0.327500 ZrO2 7 + O 0.725500 0.879000 0.239500 ZrO2 7 + O 0.725500 0.871000 0.489500 ZrO2 7 + O 0.774500 0.629000 0.010500 ZrO2 7 + O 0.774500 0.621000 0.260500 ZrO2 7 + Zr 0.637900 0.520200 0.604450 ZrO2 8 + Zr 0.637900 0.729800 0.854450 ZrO2 8 + Zr 0.862100 0.770200 0.645550 ZrO2 8 + Zr 0.862100 0.979800 0.895550 ZrO2 8 + O 0.534500 0.671000 0.672500 ZrO2 8 + O 0.534500 0.579000 0.922500 ZrO2 8 + O 0.965500 0.921000 0.577500 ZrO2 8 + O 0.965500 0.829000 0.827500 ZrO2 8 + O 0.725500 0.879000 0.739500 ZrO2 8 + O 0.725500 0.871000 0.989500 ZrO2 8 + O 0.774500 0.629000 0.510500 ZrO2 8 + O 0.774500 0.621000 0.760500 ZrO2 8 + &END COORD + &PRINT + &ATOMIC_COORDINATES + &END ATOMIC_COORDINATES + &CELL + &END CELL + &KINDS + &END KINDS + &MOLECULES off + &END MOLECULES + &SYMMETRY off + &END SYMMETRY + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cell_sym_tetragonal_bc.inp b/tests/Fist/regtest-opt/cell_sym_tetragonal_bc.inp index a9f4c80051..01853ec19a 100644 --- a/tests/Fist/regtest-opt/cell_sym_tetragonal_bc.inp +++ b/tests/Fist/regtest-opt/cell_sym_tetragonal_bc.inp @@ -1,269 +1,268 @@ @SET cell_sym tetragonal_bc - &GLOBAL - PROJECT cell_sym_${cell_sym} - PRINT_LEVEL low - RUN_TYPE cell_opt + PRINT_LEVEL low + PROJECT cell_sym_${cell_sym} + RUN_TYPE cell_opt &END GLOBAL &MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 0.0 - KEEP_ANGLES no - KEEP_SYMMETRY yes - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER LBFGS - PRESSURE_TOLERANCE [bar] 100.0 - RMS_DR 0.0003 - RMS_FORCE 0.00003 - TYPE direct_cell_opt - &END CELL_OPT - &PRINT - &CELL on - &EACH - MD 1 - &END EACH - &END CELL - &RESTART on - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 1000 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS off - &EACH - MD 1 - &END EACH - &END STRESS - &STRUCTURE_DATA - POSITION 1..12 - POSITION_SCALED 1..12 - &END STRUCTURE_DATA - &TRAJECTORY - FORMAT xyz - &EACH - GEO_OPT 1 - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT + &CELL_OPT + EXTERNAL_PRESSURE [bar] 0.0 + KEEP_ANGLES no + KEEP_SYMMETRY yes + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER LBFGS + PRESSURE_TOLERANCE [bar] 100.0 + RMS_DR 0.0003 + RMS_FORCE 0.00003 + TYPE direct_cell_opt + &END CELL_OPT + &PRINT + &CELL on + &EACH + MD 1 + &END EACH + &END CELL + &RESTART on + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 1000 + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRESS off + &EACH + MD 1 + &END EACH + &END STRESS + &STRUCTURE_DATA + POSITION 1..12 + POSITION_SCALED 1..12 + &END STRUCTURE_DATA + &TRAJECTORY + FORMAT xyz + &EACH + GEO_OPT 1 + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES off + &EACH + MD 1 + &END EACH + &END VELOCITIES + &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR analytical - &MM - &FORCEFIELD - &SHELL O - CORE_CHARGE +0.077 - SHELL_CHARGE -2.077 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 27.29 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &SHELL Zr - CORE_CHARGE +2.65 - SHELL_CHARGE +1.35 - MASS_FRACTION 0.01 - SPRING [eV*angstrom^-2] 169.617 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &WILLIAMS - ATOMS O O - A [eV] 22764.30 - B [angstrom^-1] 1/0.1490 - C [eV*angstrom^6] 27.890 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS O Zr - A [eV] 985.869 - B [angstrom^-1] 1/0.3760 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS Zr Zr - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR analytical + &MM + &FORCEFIELD + &NONBONDED + &WILLIAMS + A [eV] 22764.30 + ATOMS O O + B [angstrom^-1] 1/0.1490 + C [eV*angstrom^6] 27.890 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 985.869 + ATOMS O Zr + B [angstrom^-1] 1/0.3760 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS Zr Zr + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +0.077 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -2.077 + SPRING [eV*angstrom^-2] 27.29 + &END SHELL + &SHELL Zr + CORE_CHARGE +2.65 + MASS_FRACTION 0.01 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE +1.35 + SPRING [eV*angstrom^-2] 169.617 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO off + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM &PRINT - &FF_INFO off - SPLINE_DATA - SPLINE_INFO - &END FF_INFO + &FORCES off + &END FORCES + &GRID_INFORMATION off + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + CELL_OPT 1 + GEO_OPT 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + GEO_OPT 1 + &END EACH + &END STRESS_TENSOR &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION off - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - CELL_OPT 1 - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 10.33800000 0.00000000 0.00000000 - B 0.00000000 10.46400000 0.00000000 - C -1.71705209 0.00000000 10.54309519 - SYMMETRY ${cell_sym} - &END CELL - &COORD - SCALED - Zr 0.137900 0.020200 0.104450 ZrO2 1 - Zr 0.137900 0.229800 0.354450 ZrO2 1 - Zr 0.362100 0.270200 0.145550 ZrO2 1 - Zr 0.362100 0.479800 0.395550 ZrO2 1 - O 0.034500 0.171000 0.172500 ZrO2 1 - O 0.034500 0.079000 0.422500 ZrO2 1 - O 0.465500 0.421000 0.077500 ZrO2 1 - O 0.465500 0.329000 0.327500 ZrO2 1 - O 0.225500 0.379000 0.239500 ZrO2 1 - O 0.225500 0.371000 0.489500 ZrO2 1 - O 0.274500 0.129000 0.010500 ZrO2 1 - O 0.274500 0.121000 0.260500 ZrO2 1 - Zr 0.137900 0.020200 0.604450 ZrO2 2 - Zr 0.137900 0.229800 0.854450 ZrO2 2 - Zr 0.362100 0.270200 0.645550 ZrO2 2 - Zr 0.362100 0.479800 0.895550 ZrO2 2 - O 0.034500 0.171000 0.672500 ZrO2 2 - O 0.034500 0.079000 0.922500 ZrO2 2 - O 0.465500 0.421000 0.577500 ZrO2 2 - O 0.465500 0.329000 0.827500 ZrO2 2 - O 0.225500 0.379000 0.739500 ZrO2 2 - O 0.225500 0.371000 0.989500 ZrO2 2 - O 0.274500 0.129000 0.510500 ZrO2 2 - O 0.274500 0.121000 0.760500 ZrO2 2 - Zr 0.137900 0.520200 0.104450 ZrO2 3 - Zr 0.137900 0.729800 0.354450 ZrO2 3 - Zr 0.362100 0.770200 0.145550 ZrO2 3 - Zr 0.362100 0.979800 0.395550 ZrO2 3 - O 0.034500 0.671000 0.172500 ZrO2 3 - O 0.034500 0.579000 0.422500 ZrO2 3 - O 0.465500 0.921000 0.077500 ZrO2 3 - O 0.465500 0.829000 0.327500 ZrO2 3 - O 0.225500 0.879000 0.239500 ZrO2 3 - O 0.225500 0.871000 0.489500 ZrO2 3 - O 0.274500 0.629000 0.010500 ZrO2 3 - O 0.274500 0.621000 0.260500 ZrO2 3 - Zr 0.137900 0.520200 0.604450 ZrO2 4 - Zr 0.137900 0.729800 0.854450 ZrO2 4 - Zr 0.362100 0.770200 0.645550 ZrO2 4 - Zr 0.362100 0.979800 0.895550 ZrO2 4 - O 0.034500 0.671000 0.672500 ZrO2 4 - O 0.034500 0.579000 0.922500 ZrO2 4 - O 0.465500 0.921000 0.577500 ZrO2 4 - O 0.465500 0.829000 0.827500 ZrO2 4 - O 0.225500 0.879000 0.739500 ZrO2 4 - O 0.225500 0.871000 0.989500 ZrO2 4 - O 0.274500 0.629000 0.510500 ZrO2 4 - O 0.274500 0.621000 0.760500 ZrO2 4 - Zr 0.637900 0.020200 0.104450 ZrO2 5 - Zr 0.637900 0.229800 0.354450 ZrO2 5 - Zr 0.862100 0.270200 0.145550 ZrO2 5 - Zr 0.862100 0.479800 0.395550 ZrO2 5 - O 0.534500 0.171000 0.172500 ZrO2 5 - O 0.534500 0.079000 0.422500 ZrO2 5 - O 0.965500 0.421000 0.077500 ZrO2 5 - O 0.965500 0.329000 0.327500 ZrO2 5 - O 0.725500 0.379000 0.239500 ZrO2 5 - O 0.725500 0.371000 0.489500 ZrO2 5 - O 0.774500 0.129000 0.010500 ZrO2 5 - O 0.774500 0.121000 0.260500 ZrO2 5 - Zr 0.637900 0.020200 0.604450 ZrO2 6 - Zr 0.637900 0.229800 0.854450 ZrO2 6 - Zr 0.862100 0.270200 0.645550 ZrO2 6 - Zr 0.862100 0.479800 0.895550 ZrO2 6 - O 0.534500 0.171000 0.672500 ZrO2 6 - O 0.534500 0.079000 0.922500 ZrO2 6 - O 0.965500 0.421000 0.577500 ZrO2 6 - O 0.965500 0.329000 0.827500 ZrO2 6 - O 0.725500 0.379000 0.739500 ZrO2 6 - O 0.725500 0.371000 0.989500 ZrO2 6 - O 0.774500 0.129000 0.510500 ZrO2 6 - O 0.774500 0.121000 0.760500 ZrO2 6 - Zr 0.637900 0.520200 0.104450 ZrO2 7 - Zr 0.637900 0.729800 0.354450 ZrO2 7 - Zr 0.862100 0.770200 0.145550 ZrO2 7 - Zr 0.862100 0.979800 0.395550 ZrO2 7 - O 0.534500 0.671000 0.172500 ZrO2 7 - O 0.534500 0.579000 0.422500 ZrO2 7 - O 0.965500 0.921000 0.077500 ZrO2 7 - O 0.965500 0.829000 0.327500 ZrO2 7 - O 0.725500 0.879000 0.239500 ZrO2 7 - O 0.725500 0.871000 0.489500 ZrO2 7 - O 0.774500 0.629000 0.010500 ZrO2 7 - O 0.774500 0.621000 0.260500 ZrO2 7 - Zr 0.637900 0.520200 0.604450 ZrO2 8 - Zr 0.637900 0.729800 0.854450 ZrO2 8 - Zr 0.862100 0.770200 0.645550 ZrO2 8 - Zr 0.862100 0.979800 0.895550 ZrO2 8 - O 0.534500 0.671000 0.672500 ZrO2 8 - O 0.534500 0.579000 0.922500 ZrO2 8 - O 0.965500 0.921000 0.577500 ZrO2 8 - O 0.965500 0.829000 0.827500 ZrO2 8 - O 0.725500 0.879000 0.739500 ZrO2 8 - O 0.725500 0.871000 0.989500 ZrO2 8 - O 0.774500 0.629000 0.510500 ZrO2 8 - O 0.774500 0.621000 0.760500 ZrO2 8 - &END COORD - &PRINT - &ATOMIC_COORDINATES - &END ATOMIC_COORDINATES - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES off - &END MOLECULES - &SYMMETRY off - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + A 10.33800000 0.00000000 0.00000000 + B 0.00000000 10.46400000 0.00000000 + C -1.71705209 0.00000000 10.54309519 + SYMMETRY ${cell_sym} + &END CELL + &COORD + SCALED + Zr 0.137900 0.020200 0.104450 ZrO2 1 + Zr 0.137900 0.229800 0.354450 ZrO2 1 + Zr 0.362100 0.270200 0.145550 ZrO2 1 + Zr 0.362100 0.479800 0.395550 ZrO2 1 + O 0.034500 0.171000 0.172500 ZrO2 1 + O 0.034500 0.079000 0.422500 ZrO2 1 + O 0.465500 0.421000 0.077500 ZrO2 1 + O 0.465500 0.329000 0.327500 ZrO2 1 + O 0.225500 0.379000 0.239500 ZrO2 1 + O 0.225500 0.371000 0.489500 ZrO2 1 + O 0.274500 0.129000 0.010500 ZrO2 1 + O 0.274500 0.121000 0.260500 ZrO2 1 + Zr 0.137900 0.020200 0.604450 ZrO2 2 + Zr 0.137900 0.229800 0.854450 ZrO2 2 + Zr 0.362100 0.270200 0.645550 ZrO2 2 + Zr 0.362100 0.479800 0.895550 ZrO2 2 + O 0.034500 0.171000 0.672500 ZrO2 2 + O 0.034500 0.079000 0.922500 ZrO2 2 + O 0.465500 0.421000 0.577500 ZrO2 2 + O 0.465500 0.329000 0.827500 ZrO2 2 + O 0.225500 0.379000 0.739500 ZrO2 2 + O 0.225500 0.371000 0.989500 ZrO2 2 + O 0.274500 0.129000 0.510500 ZrO2 2 + O 0.274500 0.121000 0.760500 ZrO2 2 + Zr 0.137900 0.520200 0.104450 ZrO2 3 + Zr 0.137900 0.729800 0.354450 ZrO2 3 + Zr 0.362100 0.770200 0.145550 ZrO2 3 + Zr 0.362100 0.979800 0.395550 ZrO2 3 + O 0.034500 0.671000 0.172500 ZrO2 3 + O 0.034500 0.579000 0.422500 ZrO2 3 + O 0.465500 0.921000 0.077500 ZrO2 3 + O 0.465500 0.829000 0.327500 ZrO2 3 + O 0.225500 0.879000 0.239500 ZrO2 3 + O 0.225500 0.871000 0.489500 ZrO2 3 + O 0.274500 0.629000 0.010500 ZrO2 3 + O 0.274500 0.621000 0.260500 ZrO2 3 + Zr 0.137900 0.520200 0.604450 ZrO2 4 + Zr 0.137900 0.729800 0.854450 ZrO2 4 + Zr 0.362100 0.770200 0.645550 ZrO2 4 + Zr 0.362100 0.979800 0.895550 ZrO2 4 + O 0.034500 0.671000 0.672500 ZrO2 4 + O 0.034500 0.579000 0.922500 ZrO2 4 + O 0.465500 0.921000 0.577500 ZrO2 4 + O 0.465500 0.829000 0.827500 ZrO2 4 + O 0.225500 0.879000 0.739500 ZrO2 4 + O 0.225500 0.871000 0.989500 ZrO2 4 + O 0.274500 0.629000 0.510500 ZrO2 4 + O 0.274500 0.621000 0.760500 ZrO2 4 + Zr 0.637900 0.020200 0.104450 ZrO2 5 + Zr 0.637900 0.229800 0.354450 ZrO2 5 + Zr 0.862100 0.270200 0.145550 ZrO2 5 + Zr 0.862100 0.479800 0.395550 ZrO2 5 + O 0.534500 0.171000 0.172500 ZrO2 5 + O 0.534500 0.079000 0.422500 ZrO2 5 + O 0.965500 0.421000 0.077500 ZrO2 5 + O 0.965500 0.329000 0.327500 ZrO2 5 + O 0.725500 0.379000 0.239500 ZrO2 5 + O 0.725500 0.371000 0.489500 ZrO2 5 + O 0.774500 0.129000 0.010500 ZrO2 5 + O 0.774500 0.121000 0.260500 ZrO2 5 + Zr 0.637900 0.020200 0.604450 ZrO2 6 + Zr 0.637900 0.229800 0.854450 ZrO2 6 + Zr 0.862100 0.270200 0.645550 ZrO2 6 + Zr 0.862100 0.479800 0.895550 ZrO2 6 + O 0.534500 0.171000 0.672500 ZrO2 6 + O 0.534500 0.079000 0.922500 ZrO2 6 + O 0.965500 0.421000 0.577500 ZrO2 6 + O 0.965500 0.329000 0.827500 ZrO2 6 + O 0.725500 0.379000 0.739500 ZrO2 6 + O 0.725500 0.371000 0.989500 ZrO2 6 + O 0.774500 0.129000 0.510500 ZrO2 6 + O 0.774500 0.121000 0.760500 ZrO2 6 + Zr 0.637900 0.520200 0.104450 ZrO2 7 + Zr 0.637900 0.729800 0.354450 ZrO2 7 + Zr 0.862100 0.770200 0.145550 ZrO2 7 + Zr 0.862100 0.979800 0.395550 ZrO2 7 + O 0.534500 0.671000 0.172500 ZrO2 7 + O 0.534500 0.579000 0.422500 ZrO2 7 + O 0.965500 0.921000 0.077500 ZrO2 7 + O 0.965500 0.829000 0.327500 ZrO2 7 + O 0.725500 0.879000 0.239500 ZrO2 7 + O 0.725500 0.871000 0.489500 ZrO2 7 + O 0.774500 0.629000 0.010500 ZrO2 7 + O 0.774500 0.621000 0.260500 ZrO2 7 + Zr 0.637900 0.520200 0.604450 ZrO2 8 + Zr 0.637900 0.729800 0.854450 ZrO2 8 + Zr 0.862100 0.770200 0.645550 ZrO2 8 + Zr 0.862100 0.979800 0.895550 ZrO2 8 + O 0.534500 0.671000 0.672500 ZrO2 8 + O 0.534500 0.579000 0.922500 ZrO2 8 + O 0.965500 0.921000 0.577500 ZrO2 8 + O 0.965500 0.829000 0.827500 ZrO2 8 + O 0.725500 0.879000 0.739500 ZrO2 8 + O 0.725500 0.871000 0.989500 ZrO2 8 + O 0.774500 0.629000 0.510500 ZrO2 8 + O 0.774500 0.621000 0.760500 ZrO2 8 + &END COORD + &PRINT + &ATOMIC_COORDINATES + &END ATOMIC_COORDINATES + &CELL + &END CELL + &KINDS + &END KINDS + &MOLECULES off + &END MOLECULES + &SYMMETRY off + &END SYMMETRY + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cell_sym_triclinic.inp b/tests/Fist/regtest-opt/cell_sym_triclinic.inp index 6173cdaba1..9d5dff7573 100644 --- a/tests/Fist/regtest-opt/cell_sym_triclinic.inp +++ b/tests/Fist/regtest-opt/cell_sym_triclinic.inp @@ -1,269 +1,268 @@ @SET cell_sym triclinic - &GLOBAL - PROJECT cell_sym_${cell_sym} - PRINT_LEVEL low - RUN_TYPE cell_opt + PRINT_LEVEL low + PROJECT cell_sym_${cell_sym} + RUN_TYPE cell_opt &END GLOBAL &MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 0.0 - KEEP_ANGLES no - KEEP_SYMMETRY yes - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER LBFGS - PRESSURE_TOLERANCE [bar] 100.0 - RMS_DR 0.0003 - RMS_FORCE 0.00003 - TYPE direct_cell_opt - &END CELL_OPT - &PRINT - &CELL on - &EACH - MD 1 - &END EACH - &END CELL - &RESTART on - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 1000 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS off - &EACH - MD 1 - &END EACH - &END STRESS - &STRUCTURE_DATA - POSITION 1..12 - POSITION_SCALED 1..12 - &END STRUCTURE_DATA - &TRAJECTORY - FORMAT xyz - &EACH - GEO_OPT 1 - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT + &CELL_OPT + EXTERNAL_PRESSURE [bar] 0.0 + KEEP_ANGLES no + KEEP_SYMMETRY yes + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER LBFGS + PRESSURE_TOLERANCE [bar] 100.0 + RMS_DR 0.0003 + RMS_FORCE 0.00003 + TYPE direct_cell_opt + &END CELL_OPT + &PRINT + &CELL on + &EACH + MD 1 + &END EACH + &END CELL + &RESTART on + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 1000 + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRESS off + &EACH + MD 1 + &END EACH + &END STRESS + &STRUCTURE_DATA + POSITION 1..12 + POSITION_SCALED 1..12 + &END STRUCTURE_DATA + &TRAJECTORY + FORMAT xyz + &EACH + GEO_OPT 1 + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES off + &EACH + MD 1 + &END EACH + &END VELOCITIES + &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR analytical - &MM - &FORCEFIELD - &SHELL O - CORE_CHARGE +0.077 - SHELL_CHARGE -2.077 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 27.29 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &SHELL Zr - CORE_CHARGE +2.65 - SHELL_CHARGE +1.35 - MASS_FRACTION 0.01 - SPRING [eV*angstrom^-2] 169.617 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &WILLIAMS - ATOMS O O - A [eV] 22764.30 - B [angstrom^-1] 1/0.1490 - C [eV*angstrom^6] 27.890 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS O Zr - A [eV] 985.869 - B [angstrom^-1] 1/0.3760 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS Zr Zr - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR analytical + &MM + &FORCEFIELD + &NONBONDED + &WILLIAMS + A [eV] 22764.30 + ATOMS O O + B [angstrom^-1] 1/0.1490 + C [eV*angstrom^6] 27.890 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 985.869 + ATOMS O Zr + B [angstrom^-1] 1/0.3760 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS Zr Zr + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +0.077 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -2.077 + SPRING [eV*angstrom^-2] 27.29 + &END SHELL + &SHELL Zr + CORE_CHARGE +2.65 + MASS_FRACTION 0.01 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE +1.35 + SPRING [eV*angstrom^-2] 169.617 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO off + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM &PRINT - &FF_INFO off - SPLINE_DATA - SPLINE_INFO - &END FF_INFO + &FORCES off + &END FORCES + &GRID_INFORMATION off + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + CELL_OPT 1 + GEO_OPT 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + GEO_OPT 1 + &END EACH + &END STRESS_TENSOR &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION off - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - CELL_OPT 1 - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 10.33800000 0.00000000 0.00000000 - B 0.00000000 10.46400000 0.00000000 - C -1.71705209 0.00000000 10.54309519 - SYMMETRY ${cell_sym} - &END CELL - &COORD - SCALED - Zr 0.137900 0.020200 0.104450 ZrO2 1 - Zr 0.137900 0.229800 0.354450 ZrO2 1 - Zr 0.362100 0.270200 0.145550 ZrO2 1 - Zr 0.362100 0.479800 0.395550 ZrO2 1 - O 0.034500 0.171000 0.172500 ZrO2 1 - O 0.034500 0.079000 0.422500 ZrO2 1 - O 0.465500 0.421000 0.077500 ZrO2 1 - O 0.465500 0.329000 0.327500 ZrO2 1 - O 0.225500 0.379000 0.239500 ZrO2 1 - O 0.225500 0.371000 0.489500 ZrO2 1 - O 0.274500 0.129000 0.010500 ZrO2 1 - O 0.274500 0.121000 0.260500 ZrO2 1 - Zr 0.137900 0.020200 0.604450 ZrO2 2 - Zr 0.137900 0.229800 0.854450 ZrO2 2 - Zr 0.362100 0.270200 0.645550 ZrO2 2 - Zr 0.362100 0.479800 0.895550 ZrO2 2 - O 0.034500 0.171000 0.672500 ZrO2 2 - O 0.034500 0.079000 0.922500 ZrO2 2 - O 0.465500 0.421000 0.577500 ZrO2 2 - O 0.465500 0.329000 0.827500 ZrO2 2 - O 0.225500 0.379000 0.739500 ZrO2 2 - O 0.225500 0.371000 0.989500 ZrO2 2 - O 0.274500 0.129000 0.510500 ZrO2 2 - O 0.274500 0.121000 0.760500 ZrO2 2 - Zr 0.137900 0.520200 0.104450 ZrO2 3 - Zr 0.137900 0.729800 0.354450 ZrO2 3 - Zr 0.362100 0.770200 0.145550 ZrO2 3 - Zr 0.362100 0.979800 0.395550 ZrO2 3 - O 0.034500 0.671000 0.172500 ZrO2 3 - O 0.034500 0.579000 0.422500 ZrO2 3 - O 0.465500 0.921000 0.077500 ZrO2 3 - O 0.465500 0.829000 0.327500 ZrO2 3 - O 0.225500 0.879000 0.239500 ZrO2 3 - O 0.225500 0.871000 0.489500 ZrO2 3 - O 0.274500 0.629000 0.010500 ZrO2 3 - O 0.274500 0.621000 0.260500 ZrO2 3 - Zr 0.137900 0.520200 0.604450 ZrO2 4 - Zr 0.137900 0.729800 0.854450 ZrO2 4 - Zr 0.362100 0.770200 0.645550 ZrO2 4 - Zr 0.362100 0.979800 0.895550 ZrO2 4 - O 0.034500 0.671000 0.672500 ZrO2 4 - O 0.034500 0.579000 0.922500 ZrO2 4 - O 0.465500 0.921000 0.577500 ZrO2 4 - O 0.465500 0.829000 0.827500 ZrO2 4 - O 0.225500 0.879000 0.739500 ZrO2 4 - O 0.225500 0.871000 0.989500 ZrO2 4 - O 0.274500 0.629000 0.510500 ZrO2 4 - O 0.274500 0.621000 0.760500 ZrO2 4 - Zr 0.637900 0.020200 0.104450 ZrO2 5 - Zr 0.637900 0.229800 0.354450 ZrO2 5 - Zr 0.862100 0.270200 0.145550 ZrO2 5 - Zr 0.862100 0.479800 0.395550 ZrO2 5 - O 0.534500 0.171000 0.172500 ZrO2 5 - O 0.534500 0.079000 0.422500 ZrO2 5 - O 0.965500 0.421000 0.077500 ZrO2 5 - O 0.965500 0.329000 0.327500 ZrO2 5 - O 0.725500 0.379000 0.239500 ZrO2 5 - O 0.725500 0.371000 0.489500 ZrO2 5 - O 0.774500 0.129000 0.010500 ZrO2 5 - O 0.774500 0.121000 0.260500 ZrO2 5 - Zr 0.637900 0.020200 0.604450 ZrO2 6 - Zr 0.637900 0.229800 0.854450 ZrO2 6 - Zr 0.862100 0.270200 0.645550 ZrO2 6 - Zr 0.862100 0.479800 0.895550 ZrO2 6 - O 0.534500 0.171000 0.672500 ZrO2 6 - O 0.534500 0.079000 0.922500 ZrO2 6 - O 0.965500 0.421000 0.577500 ZrO2 6 - O 0.965500 0.329000 0.827500 ZrO2 6 - O 0.725500 0.379000 0.739500 ZrO2 6 - O 0.725500 0.371000 0.989500 ZrO2 6 - O 0.774500 0.129000 0.510500 ZrO2 6 - O 0.774500 0.121000 0.760500 ZrO2 6 - Zr 0.637900 0.520200 0.104450 ZrO2 7 - Zr 0.637900 0.729800 0.354450 ZrO2 7 - Zr 0.862100 0.770200 0.145550 ZrO2 7 - Zr 0.862100 0.979800 0.395550 ZrO2 7 - O 0.534500 0.671000 0.172500 ZrO2 7 - O 0.534500 0.579000 0.422500 ZrO2 7 - O 0.965500 0.921000 0.077500 ZrO2 7 - O 0.965500 0.829000 0.327500 ZrO2 7 - O 0.725500 0.879000 0.239500 ZrO2 7 - O 0.725500 0.871000 0.489500 ZrO2 7 - O 0.774500 0.629000 0.010500 ZrO2 7 - O 0.774500 0.621000 0.260500 ZrO2 7 - Zr 0.637900 0.520200 0.604450 ZrO2 8 - Zr 0.637900 0.729800 0.854450 ZrO2 8 - Zr 0.862100 0.770200 0.645550 ZrO2 8 - Zr 0.862100 0.979800 0.895550 ZrO2 8 - O 0.534500 0.671000 0.672500 ZrO2 8 - O 0.534500 0.579000 0.922500 ZrO2 8 - O 0.965500 0.921000 0.577500 ZrO2 8 - O 0.965500 0.829000 0.827500 ZrO2 8 - O 0.725500 0.879000 0.739500 ZrO2 8 - O 0.725500 0.871000 0.989500 ZrO2 8 - O 0.774500 0.629000 0.510500 ZrO2 8 - O 0.774500 0.621000 0.760500 ZrO2 8 - &END COORD - &PRINT - &ATOMIC_COORDINATES - &END ATOMIC_COORDINATES - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES off - &END MOLECULES - &SYMMETRY off - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - PARA_RES off - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + A 10.33800000 0.00000000 0.00000000 + B 0.00000000 10.46400000 0.00000000 + C -1.71705209 0.00000000 10.54309519 + SYMMETRY ${cell_sym} + &END CELL + &COORD + SCALED + Zr 0.137900 0.020200 0.104450 ZrO2 1 + Zr 0.137900 0.229800 0.354450 ZrO2 1 + Zr 0.362100 0.270200 0.145550 ZrO2 1 + Zr 0.362100 0.479800 0.395550 ZrO2 1 + O 0.034500 0.171000 0.172500 ZrO2 1 + O 0.034500 0.079000 0.422500 ZrO2 1 + O 0.465500 0.421000 0.077500 ZrO2 1 + O 0.465500 0.329000 0.327500 ZrO2 1 + O 0.225500 0.379000 0.239500 ZrO2 1 + O 0.225500 0.371000 0.489500 ZrO2 1 + O 0.274500 0.129000 0.010500 ZrO2 1 + O 0.274500 0.121000 0.260500 ZrO2 1 + Zr 0.137900 0.020200 0.604450 ZrO2 2 + Zr 0.137900 0.229800 0.854450 ZrO2 2 + Zr 0.362100 0.270200 0.645550 ZrO2 2 + Zr 0.362100 0.479800 0.895550 ZrO2 2 + O 0.034500 0.171000 0.672500 ZrO2 2 + O 0.034500 0.079000 0.922500 ZrO2 2 + O 0.465500 0.421000 0.577500 ZrO2 2 + O 0.465500 0.329000 0.827500 ZrO2 2 + O 0.225500 0.379000 0.739500 ZrO2 2 + O 0.225500 0.371000 0.989500 ZrO2 2 + O 0.274500 0.129000 0.510500 ZrO2 2 + O 0.274500 0.121000 0.760500 ZrO2 2 + Zr 0.137900 0.520200 0.104450 ZrO2 3 + Zr 0.137900 0.729800 0.354450 ZrO2 3 + Zr 0.362100 0.770200 0.145550 ZrO2 3 + Zr 0.362100 0.979800 0.395550 ZrO2 3 + O 0.034500 0.671000 0.172500 ZrO2 3 + O 0.034500 0.579000 0.422500 ZrO2 3 + O 0.465500 0.921000 0.077500 ZrO2 3 + O 0.465500 0.829000 0.327500 ZrO2 3 + O 0.225500 0.879000 0.239500 ZrO2 3 + O 0.225500 0.871000 0.489500 ZrO2 3 + O 0.274500 0.629000 0.010500 ZrO2 3 + O 0.274500 0.621000 0.260500 ZrO2 3 + Zr 0.137900 0.520200 0.604450 ZrO2 4 + Zr 0.137900 0.729800 0.854450 ZrO2 4 + Zr 0.362100 0.770200 0.645550 ZrO2 4 + Zr 0.362100 0.979800 0.895550 ZrO2 4 + O 0.034500 0.671000 0.672500 ZrO2 4 + O 0.034500 0.579000 0.922500 ZrO2 4 + O 0.465500 0.921000 0.577500 ZrO2 4 + O 0.465500 0.829000 0.827500 ZrO2 4 + O 0.225500 0.879000 0.739500 ZrO2 4 + O 0.225500 0.871000 0.989500 ZrO2 4 + O 0.274500 0.629000 0.510500 ZrO2 4 + O 0.274500 0.621000 0.760500 ZrO2 4 + Zr 0.637900 0.020200 0.104450 ZrO2 5 + Zr 0.637900 0.229800 0.354450 ZrO2 5 + Zr 0.862100 0.270200 0.145550 ZrO2 5 + Zr 0.862100 0.479800 0.395550 ZrO2 5 + O 0.534500 0.171000 0.172500 ZrO2 5 + O 0.534500 0.079000 0.422500 ZrO2 5 + O 0.965500 0.421000 0.077500 ZrO2 5 + O 0.965500 0.329000 0.327500 ZrO2 5 + O 0.725500 0.379000 0.239500 ZrO2 5 + O 0.725500 0.371000 0.489500 ZrO2 5 + O 0.774500 0.129000 0.010500 ZrO2 5 + O 0.774500 0.121000 0.260500 ZrO2 5 + Zr 0.637900 0.020200 0.604450 ZrO2 6 + Zr 0.637900 0.229800 0.854450 ZrO2 6 + Zr 0.862100 0.270200 0.645550 ZrO2 6 + Zr 0.862100 0.479800 0.895550 ZrO2 6 + O 0.534500 0.171000 0.672500 ZrO2 6 + O 0.534500 0.079000 0.922500 ZrO2 6 + O 0.965500 0.421000 0.577500 ZrO2 6 + O 0.965500 0.329000 0.827500 ZrO2 6 + O 0.725500 0.379000 0.739500 ZrO2 6 + O 0.725500 0.371000 0.989500 ZrO2 6 + O 0.774500 0.129000 0.510500 ZrO2 6 + O 0.774500 0.121000 0.760500 ZrO2 6 + Zr 0.637900 0.520200 0.104450 ZrO2 7 + Zr 0.637900 0.729800 0.354450 ZrO2 7 + Zr 0.862100 0.770200 0.145550 ZrO2 7 + Zr 0.862100 0.979800 0.395550 ZrO2 7 + O 0.534500 0.671000 0.172500 ZrO2 7 + O 0.534500 0.579000 0.422500 ZrO2 7 + O 0.965500 0.921000 0.077500 ZrO2 7 + O 0.965500 0.829000 0.327500 ZrO2 7 + O 0.725500 0.879000 0.239500 ZrO2 7 + O 0.725500 0.871000 0.489500 ZrO2 7 + O 0.774500 0.629000 0.010500 ZrO2 7 + O 0.774500 0.621000 0.260500 ZrO2 7 + Zr 0.637900 0.520200 0.604450 ZrO2 8 + Zr 0.637900 0.729800 0.854450 ZrO2 8 + Zr 0.862100 0.770200 0.645550 ZrO2 8 + Zr 0.862100 0.979800 0.895550 ZrO2 8 + O 0.534500 0.671000 0.672500 ZrO2 8 + O 0.534500 0.579000 0.922500 ZrO2 8 + O 0.965500 0.921000 0.577500 ZrO2 8 + O 0.965500 0.829000 0.827500 ZrO2 8 + O 0.725500 0.879000 0.739500 ZrO2 8 + O 0.725500 0.871000 0.989500 ZrO2 8 + O 0.774500 0.629000 0.510500 ZrO2 8 + O 0.774500 0.621000 0.760500 ZrO2 8 + &END COORD + &PRINT + &ATOMIC_COORDINATES + &END ATOMIC_COORDINATES + &CELL + &END CELL + &KINDS + &END KINDS + &MOLECULES off + &END MOLECULES + &SYMMETRY off + &END SYMMETRY + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + PARA_RES off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_bfgs.inp b/tests/Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_bfgs.inp index 809bc389ad..1a6557c126 100644 --- a/tests/Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_bfgs.inp +++ b/tests/Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_bfgs.inp @@ -1,213 +1,213 @@ &GLOBAL - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - PROJECT cs_cell_opt_bfgs_geo_opt_bfgs - RUN_TYPE cell_opt - WALLTIME 600 + FLUSH_SHOULD_FLUSH + PRINT_LEVEL low + PROJECT cs_cell_opt_bfgs_geo_opt_bfgs + RUN_TYPE cell_opt + WALLTIME 600 &END GLOBAL &MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 0.0 - KEEP_ANGLES no - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER BFGS - PRESSURE_TOLERANCE [bar] 1.0 - RMS_DR 0.0003 - RMS_FORCE 0.00003 - TYPE geo_opt - &BFGS - USE_MODEL_HESSIAN no - &END BFGS + &CELL_OPT + EXTERNAL_PRESSURE [bar] 0.0 + KEEP_ANGLES no + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER BFGS + PRESSURE_TOLERANCE [bar] 1.0 + RMS_DR 0.0003 + RMS_FORCE 0.00003 + TYPE geo_opt + &BFGS + USE_MODEL_HESSIAN no + &END BFGS + &PRINT + &CELL + &EACH + GEO_OPT 1 + MD 1 + &END EACH + &END CELL + &END PRINT + &END CELL_OPT + &GEO_OPT + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER BFGS + RMS_DR 0.0003 + RMS_FORCE 0.00003 + &BFGS + USE_MODEL_HESSIAN no + &RESTART off + &END RESTART + &END BFGS + &END GEO_OPT &PRINT - &CELL - &EACH - GEO_OPT 1 - MD 1 - &END EACH - &END CELL + &CELL off + &EACH + MD 1 + &END EACH + &END CELL + &RESTART off + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 10 + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRESS + &EACH + GEO_OPT 0 + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + GEO_OPT 0 + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES off + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &END CELL_OPT - &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 200 - MAX_DR 0.001 - RMS_DR 0.0003 - MAX_FORCE 0.0001 - RMS_FORCE 0.00003 - &BFGS - USE_MODEL_HESSIAN no - &RESTART off - &END RESTART - &END BFGS - &END GEO_OPT - &PRINT - &CELL off - &EACH - MD 1 - &END EACH - &END CELL - &RESTART off - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 10 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS - &EACH - GEO_OPT 0 - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - GEO_OPT 0 - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM Cr - CHARGE +3.0 - &END CHARGE - &SHELL O - CORE_CHARGE +0.08 - SHELL_CHARGE -2.08 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 6.3 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &WILLIAMS - ATOMS O O - A [eV] 9547.96 - B [angstrom^-1] 1/0.21916 - C [eV*angstrom^6] 32.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS O Cr - A [eV] 1204.18 - B [angstrom^-1] 1/0.3165 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS Cr Cr - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 32 32 32 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM Cr + CHARGE +3.0 + &END CHARGE + &NONBONDED + &WILLIAMS + A [eV] 9547.96 + ATOMS O O + B [angstrom^-1] 1/0.21916 + C [eV*angstrom^6] 32.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 1204.18 + ATOMS O Cr + B [angstrom^-1] 1/0.3165 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS Cr Cr + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +0.08 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -2.08 + SPRING [eV*angstrom^-2] 6.3 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 32 32 32 + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO OFF + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM &PRINT - &FF_INFO OFF - SPLINE_DATA - SPLINE_INFO - &END FF_INFO + &FORCES off + &END FORCES + &GRID_INFORMATION + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + GEO_OPT 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + GEO_OPT 1 + &END EACH + &END STRESS_TENSOR &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 4.95100000 0.00000000 0.00000000 - B 2.47550000 4.28769177 0.00000000 - C 0.00000000 0.00000000 13.56560000 - &END CELL - &COORD - SCALED - Cr 0.000000 0.000000 0.152340 Cr2O3 1 - Cr 0.000000 0.000000 0.347660 Cr2O3 1 - Cr 0.000000 0.000000 0.652340 Cr2O3 1 - Cr 0.000000 0.000000 0.847660 Cr2O3 1 - Cr 0.333333 0.333333 0.014327 Cr2O3 1 - Cr 0.333333 0.333333 0.319007 Cr2O3 1 - Cr 0.333333 0.333333 0.514327 Cr2O3 1 - Cr 0.333333 0.333333 0.819007 Cr2O3 1 - Cr 0.666667 0.666667 0.180993 Cr2O3 1 - Cr 0.666667 0.666667 0.485673 Cr2O3 1 - Cr 0.666667 0.666667 0.680993 Cr2O3 1 - Cr 0.666667 0.666667 0.985673 Cr2O3 1 - O 0.305100 0.000000 0.083333 Cr2O3 1 - O 0.000000 0.694900 0.083333 Cr2O3 1 - O 0.694900 0.305100 0.083333 Cr2O3 1 - O 0.000000 0.305100 0.250000 Cr2O3 1 - O 0.694900 0.000000 0.250000 Cr2O3 1 - O 0.305100 0.694900 0.250000 Cr2O3 1 - O 0.305100 0.000000 0.416667 Cr2O3 1 - O 0.000000 0.694900 0.416667 Cr2O3 1 - O 0.694900 0.305100 0.416667 Cr2O3 1 - O 0.000000 0.305100 0.583333 Cr2O3 1 - O 0.694900 0.000000 0.583333 Cr2O3 1 - O 0.305100 0.694900 0.583333 Cr2O3 1 - O 0.305100 0.000000 0.750000 Cr2O3 1 - O 0.000000 0.694900 0.750000 Cr2O3 1 - O 0.694900 0.305100 0.750000 Cr2O3 1 - O 0.000000 0.305100 0.916667 Cr2O3 1 - O 0.694900 0.000000 0.916667 Cr2O3 1 - O 0.305100 0.694900 0.916667 Cr2O3 1 - &END COORD - &PRINT - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES OFF - &END MOLECULES - &SYMMETRY - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY off - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + A 4.95100000 0.00000000 0.00000000 + B 2.47550000 4.28769177 0.00000000 + C 0.00000000 0.00000000 13.56560000 + &END CELL + &COORD + SCALED + Cr 0.000000 0.000000 0.152340 Cr2O3 1 + Cr 0.000000 0.000000 0.347660 Cr2O3 1 + Cr 0.000000 0.000000 0.652340 Cr2O3 1 + Cr 0.000000 0.000000 0.847660 Cr2O3 1 + Cr 0.333333 0.333333 0.014327 Cr2O3 1 + Cr 0.333333 0.333333 0.319007 Cr2O3 1 + Cr 0.333333 0.333333 0.514327 Cr2O3 1 + Cr 0.333333 0.333333 0.819007 Cr2O3 1 + Cr 0.666667 0.666667 0.180993 Cr2O3 1 + Cr 0.666667 0.666667 0.485673 Cr2O3 1 + Cr 0.666667 0.666667 0.680993 Cr2O3 1 + Cr 0.666667 0.666667 0.985673 Cr2O3 1 + O 0.305100 0.000000 0.083333 Cr2O3 1 + O 0.000000 0.694900 0.083333 Cr2O3 1 + O 0.694900 0.305100 0.083333 Cr2O3 1 + O 0.000000 0.305100 0.250000 Cr2O3 1 + O 0.694900 0.000000 0.250000 Cr2O3 1 + O 0.305100 0.694900 0.250000 Cr2O3 1 + O 0.305100 0.000000 0.416667 Cr2O3 1 + O 0.000000 0.694900 0.416667 Cr2O3 1 + O 0.694900 0.305100 0.416667 Cr2O3 1 + O 0.000000 0.305100 0.583333 Cr2O3 1 + O 0.694900 0.000000 0.583333 Cr2O3 1 + O 0.305100 0.694900 0.583333 Cr2O3 1 + O 0.305100 0.000000 0.750000 Cr2O3 1 + O 0.000000 0.694900 0.750000 Cr2O3 1 + O 0.694900 0.305100 0.750000 Cr2O3 1 + O 0.000000 0.305100 0.916667 Cr2O3 1 + O 0.694900 0.000000 0.916667 Cr2O3 1 + O 0.305100 0.694900 0.916667 Cr2O3 1 + &END COORD + &PRINT + &CELL + &END CELL + &KINDS + &END KINDS + &MOLECULES OFF + &END MOLECULES + &SYMMETRY + &END SYMMETRY + &END PRINT + &TOPOLOGY + CONNECTIVITY off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_lbfgs.inp b/tests/Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_lbfgs.inp index a0b9cf9871..bca9ac09d5 100644 --- a/tests/Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_lbfgs.inp +++ b/tests/Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_lbfgs.inp @@ -1,212 +1,212 @@ &GLOBAL - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - PROJECT cs_cell_opt_bfgs_geo_opt_lbfgs - RUN_TYPE cell_opt - WALLTIME 600 + FLUSH_SHOULD_FLUSH + PRINT_LEVEL low + PROJECT cs_cell_opt_bfgs_geo_opt_lbfgs + RUN_TYPE cell_opt + WALLTIME 600 &END GLOBAL &MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 0.0 - KEEP_ANGLES no - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER BFGS - PRESSURE_TOLERANCE [bar] 1.0 - RMS_DR 0.0003 - RMS_FORCE 0.00003 - TYPE geo_opt - &BFGS - USE_MODEL_HESSIAN no - USE_RAT_FUN_OPT no - &END BFGS + &CELL_OPT + EXTERNAL_PRESSURE [bar] 0.0 + KEEP_ANGLES no + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER BFGS + PRESSURE_TOLERANCE [bar] 1.0 + RMS_DR 0.0003 + RMS_FORCE 0.00003 + TYPE geo_opt + &BFGS + USE_MODEL_HESSIAN no + USE_RAT_FUN_OPT no + &END BFGS + &PRINT + &CELL + &EACH + GEO_OPT 1 + MD 1 + &END EACH + &END CELL + &END PRINT + &END CELL_OPT + &GEO_OPT + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER LBFGS + RMS_DR 0.0003 + RMS_FORCE 0.00003 + &LBFGS + MAX_H_RANK 30 + &END LBFGS + &END GEO_OPT &PRINT - &CELL - &EACH - GEO_OPT 1 - MD 1 - &END EACH - &END CELL + &CELL off + &EACH + MD 1 + &END EACH + &END CELL + &RESTART off + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 10 + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRESS + &EACH + GEO_OPT 0 + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + GEO_OPT 0 + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES off + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &END CELL_OPT - &GEO_OPT - OPTIMIZER LBFGS - MAX_ITER 200 - MAX_DR 0.001 - RMS_DR 0.0003 - MAX_FORCE 0.0001 - RMS_FORCE 0.00003 - &LBFGS - MAX_H_RANK 30 - &END LBFGS - &END GEO_OPT - &PRINT - &CELL off - &EACH - MD 1 - &END EACH - &END CELL - &RESTART off - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 10 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS - &EACH - GEO_OPT 0 - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - GEO_OPT 0 - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM Cr - CHARGE +3.0 - &END CHARGE - &SHELL O - CORE_CHARGE +0.08 - SHELL_CHARGE -2.08 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 6.3 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &WILLIAMS - ATOMS O O - A [eV] 9547.96 - B [angstrom^-1] 1/0.21916 - C [eV*angstrom^6] 32.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS O Cr - A [eV] 1204.18 - B [angstrom^-1] 1/0.3165 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS Cr Cr - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 32 32 32 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM Cr + CHARGE +3.0 + &END CHARGE + &NONBONDED + &WILLIAMS + A [eV] 9547.96 + ATOMS O O + B [angstrom^-1] 1/0.21916 + C [eV*angstrom^6] 32.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 1204.18 + ATOMS O Cr + B [angstrom^-1] 1/0.3165 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS Cr Cr + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +0.08 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -2.08 + SPRING [eV*angstrom^-2] 6.3 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 32 32 32 + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO OFF + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM &PRINT - &FF_INFO OFF - SPLINE_DATA - SPLINE_INFO - &END FF_INFO + &FORCES off + &END FORCES + &GRID_INFORMATION + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + GEO_OPT 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + GEO_OPT 1 + &END EACH + &END STRESS_TENSOR &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 4.95100000 0.00000000 0.00000000 - B 2.47550000 4.28769177 0.00000000 - C 0.00000000 0.00000000 13.56560000 - &END CELL - &COORD - SCALED - Cr 0.000000 0.000000 0.152340 Cr2O3 1 - Cr 0.000000 0.000000 0.347660 Cr2O3 1 - Cr 0.000000 0.000000 0.652340 Cr2O3 1 - Cr 0.000000 0.000000 0.847660 Cr2O3 1 - Cr 0.333333 0.333333 0.014327 Cr2O3 1 - Cr 0.333333 0.333333 0.319007 Cr2O3 1 - Cr 0.333333 0.333333 0.514327 Cr2O3 1 - Cr 0.333333 0.333333 0.819007 Cr2O3 1 - Cr 0.666667 0.666667 0.180993 Cr2O3 1 - Cr 0.666667 0.666667 0.485673 Cr2O3 1 - Cr 0.666667 0.666667 0.680993 Cr2O3 1 - Cr 0.666667 0.666667 0.985673 Cr2O3 1 - O 0.305100 0.000000 0.083333 Cr2O3 1 - O 0.000000 0.694900 0.083333 Cr2O3 1 - O 0.694900 0.305100 0.083333 Cr2O3 1 - O 0.000000 0.305100 0.250000 Cr2O3 1 - O 0.694900 0.000000 0.250000 Cr2O3 1 - O 0.305100 0.694900 0.250000 Cr2O3 1 - O 0.305100 0.000000 0.416667 Cr2O3 1 - O 0.000000 0.694900 0.416667 Cr2O3 1 - O 0.694900 0.305100 0.416667 Cr2O3 1 - O 0.000000 0.305100 0.583333 Cr2O3 1 - O 0.694900 0.000000 0.583333 Cr2O3 1 - O 0.305100 0.694900 0.583333 Cr2O3 1 - O 0.305100 0.000000 0.750000 Cr2O3 1 - O 0.000000 0.694900 0.750000 Cr2O3 1 - O 0.694900 0.305100 0.750000 Cr2O3 1 - O 0.000000 0.305100 0.916667 Cr2O3 1 - O 0.694900 0.000000 0.916667 Cr2O3 1 - O 0.305100 0.694900 0.916667 Cr2O3 1 - &END COORD - &PRINT - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES OFF - &END MOLECULES - &SYMMETRY - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY off - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + A 4.95100000 0.00000000 0.00000000 + B 2.47550000 4.28769177 0.00000000 + C 0.00000000 0.00000000 13.56560000 + &END CELL + &COORD + SCALED + Cr 0.000000 0.000000 0.152340 Cr2O3 1 + Cr 0.000000 0.000000 0.347660 Cr2O3 1 + Cr 0.000000 0.000000 0.652340 Cr2O3 1 + Cr 0.000000 0.000000 0.847660 Cr2O3 1 + Cr 0.333333 0.333333 0.014327 Cr2O3 1 + Cr 0.333333 0.333333 0.319007 Cr2O3 1 + Cr 0.333333 0.333333 0.514327 Cr2O3 1 + Cr 0.333333 0.333333 0.819007 Cr2O3 1 + Cr 0.666667 0.666667 0.180993 Cr2O3 1 + Cr 0.666667 0.666667 0.485673 Cr2O3 1 + Cr 0.666667 0.666667 0.680993 Cr2O3 1 + Cr 0.666667 0.666667 0.985673 Cr2O3 1 + O 0.305100 0.000000 0.083333 Cr2O3 1 + O 0.000000 0.694900 0.083333 Cr2O3 1 + O 0.694900 0.305100 0.083333 Cr2O3 1 + O 0.000000 0.305100 0.250000 Cr2O3 1 + O 0.694900 0.000000 0.250000 Cr2O3 1 + O 0.305100 0.694900 0.250000 Cr2O3 1 + O 0.305100 0.000000 0.416667 Cr2O3 1 + O 0.000000 0.694900 0.416667 Cr2O3 1 + O 0.694900 0.305100 0.416667 Cr2O3 1 + O 0.000000 0.305100 0.583333 Cr2O3 1 + O 0.694900 0.000000 0.583333 Cr2O3 1 + O 0.305100 0.694900 0.583333 Cr2O3 1 + O 0.305100 0.000000 0.750000 Cr2O3 1 + O 0.000000 0.694900 0.750000 Cr2O3 1 + O 0.694900 0.305100 0.750000 Cr2O3 1 + O 0.000000 0.305100 0.916667 Cr2O3 1 + O 0.694900 0.000000 0.916667 Cr2O3 1 + O 0.305100 0.694900 0.916667 Cr2O3 1 + &END COORD + &PRINT + &CELL + &END CELL + &KINDS + &END KINDS + &MOLECULES OFF + &END MOLECULES + &SYMMETRY + &END SYMMETRY + &END PRINT + &TOPOLOGY + CONNECTIVITY off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp b/tests/Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp index 175c5a8811..044df6879b 100644 --- a/tests/Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp +++ b/tests/Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp @@ -1,219 +1,219 @@ &GLOBAL - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - PROJECT cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt - RUN_TYPE cell_opt - WALLTIME 600 + FLUSH_SHOULD_FLUSH + PRINT_LEVEL low + PROJECT cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt + RUN_TYPE cell_opt + WALLTIME 600 &END GLOBAL &MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 0.0 - KEEP_ANGLES no - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER CG - PRESSURE_TOLERANCE [bar] 1.0 - RMS_DR 0.0003 - RMS_FORCE 0.00003 - TYPE geo_opt - &CG - &LINE_SEARCH - TYPE 2pnt - &2PNT - &END 2PNT - &END LINE_SEARCH - &END CG + &CELL_OPT + EXTERNAL_PRESSURE [bar] 0.0 + KEEP_ANGLES no + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER CG + PRESSURE_TOLERANCE [bar] 1.0 + RMS_DR 0.0003 + RMS_FORCE 0.00003 + TYPE geo_opt + &CG + &LINE_SEARCH + TYPE 2pnt + &2PNT + &END 2PNT + &END LINE_SEARCH + &END CG + &PRINT + &CELL + &EACH + GEO_OPT 1 + MD 1 + &END EACH + &END CELL + &END PRINT + &END CELL_OPT + &GEO_OPT + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER CG + RMS_DR 0.0003 + RMS_FORCE 0.00003 + &CG + &LINE_SEARCH + TYPE 2PNT + &2PNT + &END 2PNT + &END LINE_SEARCH + &END CG + &END GEO_OPT &PRINT - &CELL - &EACH - GEO_OPT 1 - MD 1 - &END EACH - &END CELL + &CELL off + &EACH + MD 1 + &END EACH + &END CELL + &RESTART off + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 10 + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRESS + &EACH + GEO_OPT 0 + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + GEO_OPT 0 + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES off + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &END CELL_OPT - &GEO_OPT - OPTIMIZER CG - MAX_ITER 200 - MAX_DR 0.001 - RMS_DR 0.0003 - MAX_FORCE 0.0001 - RMS_FORCE 0.00003 - &CG - &LINE_SEARCH - TYPE 2PNT - &2PNT - &END 2PNT - &END LINE_SEARCH - &END CG - &END GEO_OPT - &PRINT - &CELL off - &EACH - MD 1 - &END EACH - &END CELL - &RESTART off - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 10 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS - &EACH - GEO_OPT 0 - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - GEO_OPT 0 - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM Cr - CHARGE +3.0 - &END CHARGE - &SHELL O - CORE_CHARGE +0.08 - SHELL_CHARGE -2.08 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 6.3 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &WILLIAMS - ATOMS O O - A [eV] 9547.96 - B [angstrom^-1] 1/0.21916 - C [eV*angstrom^6] 32.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS O Cr - A [eV] 1204.18 - B [angstrom^-1] 1/0.3165 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS Cr Cr - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 32 32 32 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM Cr + CHARGE +3.0 + &END CHARGE + &NONBONDED + &WILLIAMS + A [eV] 9547.96 + ATOMS O O + B [angstrom^-1] 1/0.21916 + C [eV*angstrom^6] 32.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 1204.18 + ATOMS O Cr + B [angstrom^-1] 1/0.3165 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS Cr Cr + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +0.08 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -2.08 + SPRING [eV*angstrom^-2] 6.3 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 32 32 32 + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO OFF + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM &PRINT - &FF_INFO OFF - SPLINE_DATA - SPLINE_INFO - &END FF_INFO + &FORCES off + &END FORCES + &GRID_INFORMATION + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + GEO_OPT 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + GEO_OPT 1 + &END EACH + &END STRESS_TENSOR &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 4.95100000 0.00000000 0.00000000 - B 2.47550000 4.28769177 0.00000000 - C 0.00000000 0.00000000 13.56560000 - &END CELL - &COORD - SCALED - Cr 0.000000 0.000000 0.152340 Cr2O3 1 - Cr 0.000000 0.000000 0.347660 Cr2O3 1 - Cr 0.000000 0.000000 0.652340 Cr2O3 1 - Cr 0.000000 0.000000 0.847660 Cr2O3 1 - Cr 0.333333 0.333333 0.014327 Cr2O3 1 - Cr 0.333333 0.333333 0.319007 Cr2O3 1 - Cr 0.333333 0.333333 0.514327 Cr2O3 1 - Cr 0.333333 0.333333 0.819007 Cr2O3 1 - Cr 0.666667 0.666667 0.180993 Cr2O3 1 - Cr 0.666667 0.666667 0.485673 Cr2O3 1 - Cr 0.666667 0.666667 0.680993 Cr2O3 1 - Cr 0.666667 0.666667 0.985673 Cr2O3 1 - O 0.305100 0.000000 0.083333 Cr2O3 1 - O 0.000000 0.694900 0.083333 Cr2O3 1 - O 0.694900 0.305100 0.083333 Cr2O3 1 - O 0.000000 0.305100 0.250000 Cr2O3 1 - O 0.694900 0.000000 0.250000 Cr2O3 1 - O 0.305100 0.694900 0.250000 Cr2O3 1 - O 0.305100 0.000000 0.416667 Cr2O3 1 - O 0.000000 0.694900 0.416667 Cr2O3 1 - O 0.694900 0.305100 0.416667 Cr2O3 1 - O 0.000000 0.305100 0.583333 Cr2O3 1 - O 0.694900 0.000000 0.583333 Cr2O3 1 - O 0.305100 0.694900 0.583333 Cr2O3 1 - O 0.305100 0.000000 0.750000 Cr2O3 1 - O 0.000000 0.694900 0.750000 Cr2O3 1 - O 0.694900 0.305100 0.750000 Cr2O3 1 - O 0.000000 0.305100 0.916667 Cr2O3 1 - O 0.694900 0.000000 0.916667 Cr2O3 1 - O 0.305100 0.694900 0.916667 Cr2O3 1 - &END COORD - &PRINT - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES OFF - &END MOLECULES - &SYMMETRY - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY off - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + A 4.95100000 0.00000000 0.00000000 + B 2.47550000 4.28769177 0.00000000 + C 0.00000000 0.00000000 13.56560000 + &END CELL + &COORD + SCALED + Cr 0.000000 0.000000 0.152340 Cr2O3 1 + Cr 0.000000 0.000000 0.347660 Cr2O3 1 + Cr 0.000000 0.000000 0.652340 Cr2O3 1 + Cr 0.000000 0.000000 0.847660 Cr2O3 1 + Cr 0.333333 0.333333 0.014327 Cr2O3 1 + Cr 0.333333 0.333333 0.319007 Cr2O3 1 + Cr 0.333333 0.333333 0.514327 Cr2O3 1 + Cr 0.333333 0.333333 0.819007 Cr2O3 1 + Cr 0.666667 0.666667 0.180993 Cr2O3 1 + Cr 0.666667 0.666667 0.485673 Cr2O3 1 + Cr 0.666667 0.666667 0.680993 Cr2O3 1 + Cr 0.666667 0.666667 0.985673 Cr2O3 1 + O 0.305100 0.000000 0.083333 Cr2O3 1 + O 0.000000 0.694900 0.083333 Cr2O3 1 + O 0.694900 0.305100 0.083333 Cr2O3 1 + O 0.000000 0.305100 0.250000 Cr2O3 1 + O 0.694900 0.000000 0.250000 Cr2O3 1 + O 0.305100 0.694900 0.250000 Cr2O3 1 + O 0.305100 0.000000 0.416667 Cr2O3 1 + O 0.000000 0.694900 0.416667 Cr2O3 1 + O 0.694900 0.305100 0.416667 Cr2O3 1 + O 0.000000 0.305100 0.583333 Cr2O3 1 + O 0.694900 0.000000 0.583333 Cr2O3 1 + O 0.305100 0.694900 0.583333 Cr2O3 1 + O 0.305100 0.000000 0.750000 Cr2O3 1 + O 0.000000 0.694900 0.750000 Cr2O3 1 + O 0.694900 0.305100 0.750000 Cr2O3 1 + O 0.000000 0.305100 0.916667 Cr2O3 1 + O 0.694900 0.000000 0.916667 Cr2O3 1 + O 0.305100 0.694900 0.916667 Cr2O3 1 + &END COORD + &PRINT + &CELL + &END CELL + &KINDS + &END KINDS + &MOLECULES OFF + &END MOLECULES + &SYMMETRY + &END SYMMETRY + &END PRINT + &TOPOLOGY + CONNECTIVITY off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp b/tests/Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp index 37a3e9a9c0..0bdabb7c49 100644 --- a/tests/Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp +++ b/tests/Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp @@ -1,215 +1,215 @@ &GLOBAL - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - PROJECT cs_cell_opt_cg_2pnt_geo_opt_lbfgs - RUN_TYPE cell_opt - WALLTIME 600 + FLUSH_SHOULD_FLUSH + PRINT_LEVEL low + PROJECT cs_cell_opt_cg_2pnt_geo_opt_lbfgs + RUN_TYPE cell_opt + WALLTIME 600 &END GLOBAL &MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 0.0 - KEEP_ANGLES no - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER CG - PRESSURE_TOLERANCE [bar] 1.0 - RMS_DR 0.0003 - RMS_FORCE 0.00003 - TYPE geo_opt - &CG - &LINE_SEARCH - TYPE 2pnt - &2PNT - &END 2PNT - &END LINE_SEARCH - &END CG + &CELL_OPT + EXTERNAL_PRESSURE [bar] 0.0 + KEEP_ANGLES no + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER CG + PRESSURE_TOLERANCE [bar] 1.0 + RMS_DR 0.0003 + RMS_FORCE 0.00003 + TYPE geo_opt + &CG + &LINE_SEARCH + TYPE 2pnt + &2PNT + &END 2PNT + &END LINE_SEARCH + &END CG + &PRINT + &CELL + &EACH + GEO_OPT 1 + MD 1 + &END EACH + &END CELL + &END PRINT + &END CELL_OPT + &GEO_OPT + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER LBFGS + RMS_DR 0.0003 + RMS_FORCE 0.00003 + &LBFGS + MAX_H_RANK 30 + &END LBFGS + &END GEO_OPT &PRINT - &CELL - &EACH - GEO_OPT 1 - MD 1 - &END EACH - &END CELL + &CELL off + &EACH + MD 1 + &END EACH + &END CELL + &RESTART off + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 10 + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRESS + &EACH + GEO_OPT 0 + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + GEO_OPT 0 + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES off + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &END CELL_OPT - &GEO_OPT - OPTIMIZER LBFGS - MAX_ITER 200 - MAX_DR 0.001 - RMS_DR 0.0003 - MAX_FORCE 0.0001 - RMS_FORCE 0.00003 - &LBFGS - MAX_H_RANK 30 - &END LBFGS - &END GEO_OPT - &PRINT - &CELL off - &EACH - MD 1 - &END EACH - &END CELL - &RESTART off - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 10 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS - &EACH - GEO_OPT 0 - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - GEO_OPT 0 - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM Cr - CHARGE +3.0 - &END CHARGE - &SHELL O - CORE_CHARGE +0.08 - SHELL_CHARGE -2.08 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 6.3 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &WILLIAMS - ATOMS O O - A [eV] 9547.96 - B [angstrom^-1] 1/0.21916 - C [eV*angstrom^6] 32.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS O Cr - A [eV] 1204.18 - B [angstrom^-1] 1/0.3165 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS Cr Cr - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 32 32 32 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM Cr + CHARGE +3.0 + &END CHARGE + &NONBONDED + &WILLIAMS + A [eV] 9547.96 + ATOMS O O + B [angstrom^-1] 1/0.21916 + C [eV*angstrom^6] 32.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 1204.18 + ATOMS O Cr + B [angstrom^-1] 1/0.3165 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS Cr Cr + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +0.08 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -2.08 + SPRING [eV*angstrom^-2] 6.3 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 32 32 32 + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO OFF + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM &PRINT - &FF_INFO OFF - SPLINE_DATA - SPLINE_INFO - &END FF_INFO + &FORCES off + &END FORCES + &GRID_INFORMATION + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + GEO_OPT 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + GEO_OPT 1 + &END EACH + &END STRESS_TENSOR &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 4.95100000 0.00000000 0.00000000 - B 2.47550000 4.28769177 0.00000000 - C 0.00000000 0.00000000 13.56560000 - &END CELL - &COORD - SCALED - Cr 0.000000 0.000000 0.152340 Cr2O3 1 - Cr 0.000000 0.000000 0.347660 Cr2O3 1 - Cr 0.000000 0.000000 0.652340 Cr2O3 1 - Cr 0.000000 0.000000 0.847660 Cr2O3 1 - Cr 0.333333 0.333333 0.014327 Cr2O3 1 - Cr 0.333333 0.333333 0.319007 Cr2O3 1 - Cr 0.333333 0.333333 0.514327 Cr2O3 1 - Cr 0.333333 0.333333 0.819007 Cr2O3 1 - Cr 0.666667 0.666667 0.180993 Cr2O3 1 - Cr 0.666667 0.666667 0.485673 Cr2O3 1 - Cr 0.666667 0.666667 0.680993 Cr2O3 1 - Cr 0.666667 0.666667 0.985673 Cr2O3 1 - O 0.305100 0.000000 0.083333 Cr2O3 1 - O 0.000000 0.694900 0.083333 Cr2O3 1 - O 0.694900 0.305100 0.083333 Cr2O3 1 - O 0.000000 0.305100 0.250000 Cr2O3 1 - O 0.694900 0.000000 0.250000 Cr2O3 1 - O 0.305100 0.694900 0.250000 Cr2O3 1 - O 0.305100 0.000000 0.416667 Cr2O3 1 - O 0.000000 0.694900 0.416667 Cr2O3 1 - O 0.694900 0.305100 0.416667 Cr2O3 1 - O 0.000000 0.305100 0.583333 Cr2O3 1 - O 0.694900 0.000000 0.583333 Cr2O3 1 - O 0.305100 0.694900 0.583333 Cr2O3 1 - O 0.305100 0.000000 0.750000 Cr2O3 1 - O 0.000000 0.694900 0.750000 Cr2O3 1 - O 0.694900 0.305100 0.750000 Cr2O3 1 - O 0.000000 0.305100 0.916667 Cr2O3 1 - O 0.694900 0.000000 0.916667 Cr2O3 1 - O 0.305100 0.694900 0.916667 Cr2O3 1 - &END COORD - &PRINT - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES OFF - &END MOLECULES - &SYMMETRY - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY off - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + A 4.95100000 0.00000000 0.00000000 + B 2.47550000 4.28769177 0.00000000 + C 0.00000000 0.00000000 13.56560000 + &END CELL + &COORD + SCALED + Cr 0.000000 0.000000 0.152340 Cr2O3 1 + Cr 0.000000 0.000000 0.347660 Cr2O3 1 + Cr 0.000000 0.000000 0.652340 Cr2O3 1 + Cr 0.000000 0.000000 0.847660 Cr2O3 1 + Cr 0.333333 0.333333 0.014327 Cr2O3 1 + Cr 0.333333 0.333333 0.319007 Cr2O3 1 + Cr 0.333333 0.333333 0.514327 Cr2O3 1 + Cr 0.333333 0.333333 0.819007 Cr2O3 1 + Cr 0.666667 0.666667 0.180993 Cr2O3 1 + Cr 0.666667 0.666667 0.485673 Cr2O3 1 + Cr 0.666667 0.666667 0.680993 Cr2O3 1 + Cr 0.666667 0.666667 0.985673 Cr2O3 1 + O 0.305100 0.000000 0.083333 Cr2O3 1 + O 0.000000 0.694900 0.083333 Cr2O3 1 + O 0.694900 0.305100 0.083333 Cr2O3 1 + O 0.000000 0.305100 0.250000 Cr2O3 1 + O 0.694900 0.000000 0.250000 Cr2O3 1 + O 0.305100 0.694900 0.250000 Cr2O3 1 + O 0.305100 0.000000 0.416667 Cr2O3 1 + O 0.000000 0.694900 0.416667 Cr2O3 1 + O 0.694900 0.305100 0.416667 Cr2O3 1 + O 0.000000 0.305100 0.583333 Cr2O3 1 + O 0.694900 0.000000 0.583333 Cr2O3 1 + O 0.305100 0.694900 0.583333 Cr2O3 1 + O 0.305100 0.000000 0.750000 Cr2O3 1 + O 0.000000 0.694900 0.750000 Cr2O3 1 + O 0.694900 0.305100 0.750000 Cr2O3 1 + O 0.000000 0.305100 0.916667 Cr2O3 1 + O 0.694900 0.000000 0.916667 Cr2O3 1 + O 0.305100 0.694900 0.916667 Cr2O3 1 + &END COORD + &PRINT + &CELL + &END CELL + &KINDS + &END KINDS + &MOLECULES OFF + &END MOLECULES + &SYMMETRY + &END SYMMETRY + &END PRINT + &TOPOLOGY + CONNECTIVITY off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cs_cell_opt_direct_bfgs.inp b/tests/Fist/regtest-opt/cs_cell_opt_direct_bfgs.inp index 7ba0794e7a..b98b13fa12 100644 --- a/tests/Fist/regtest-opt/cs_cell_opt_direct_bfgs.inp +++ b/tests/Fist/regtest-opt/cs_cell_opt_direct_bfgs.inp @@ -1,198 +1,198 @@ &GLOBAL - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - PROJECT cs_cell_opt_direct_bfgs - RUN_TYPE cell_opt - WALLTIME 600 + FLUSH_SHOULD_FLUSH + PRINT_LEVEL low + PROJECT cs_cell_opt_direct_bfgs + RUN_TYPE cell_opt + WALLTIME 600 &END GLOBAL &MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 0.0 - KEEP_ANGLES no - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER BFGS - PRESSURE_TOLERANCE [bar] 1.0 - RMS_DR 0.0003 - RMS_FORCE 0.00003 - TYPE direct_cell_opt - &BFGS - USE_MODEL_HESSIAN no - &END BFGS + &CELL_OPT + EXTERNAL_PRESSURE [bar] 0.0 + KEEP_ANGLES no + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER BFGS + PRESSURE_TOLERANCE [bar] 1.0 + RMS_DR 0.0003 + RMS_FORCE 0.00003 + TYPE direct_cell_opt + &BFGS + USE_MODEL_HESSIAN no + &END BFGS + &PRINT + &CELL + &EACH + GEO_OPT 1 + MD 1 + &END EACH + &END CELL + &END PRINT + &END CELL_OPT &PRINT - &CELL - &EACH - GEO_OPT 1 - MD 1 - &END EACH - &END CELL + &CELL off + &EACH + MD 1 + &END EACH + &END CELL + &RESTART off + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 10 + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES off + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &END CELL_OPT - &PRINT - &CELL off - &EACH - MD 1 - &END EACH - &END CELL - &RESTART off - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 10 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM Cr - CHARGE +3.0 - &END CHARGE - &SHELL O - CORE_CHARGE +0.08 - SHELL_CHARGE -2.08 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 6.3 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &WILLIAMS - ATOMS O O - A [eV] 9547.96 - B [angstrom^-1] 1/0.21916 - C [eV*angstrom^6] 32.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS O Cr - A [eV] 1204.18 - B [angstrom^-1] 1/0.3165 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS Cr Cr - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 32 32 32 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM Cr + CHARGE +3.0 + &END CHARGE + &NONBONDED + &WILLIAMS + A [eV] 9547.96 + ATOMS O O + B [angstrom^-1] 1/0.21916 + C [eV*angstrom^6] 32.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 1204.18 + ATOMS O Cr + B [angstrom^-1] 1/0.3165 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS Cr Cr + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +0.08 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -2.08 + SPRING [eV*angstrom^-2] 6.3 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 32 32 32 + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO OFF + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM &PRINT - &FF_INFO OFF - SPLINE_DATA - SPLINE_INFO - &END FF_INFO + &FORCES off + &END FORCES + &GRID_INFORMATION + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + GEO_OPT 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + GEO_OPT 1 + &END EACH + &END STRESS_TENSOR &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 4.95100000 0.00000000 0.00000000 - B 2.47550000 4.28769177 0.00000000 - C 0.00000000 0.00000000 13.56560000 - &END CELL - &COORD - SCALED - Cr 0.000000 0.000000 0.152340 Cr2O3 1 - Cr 0.000000 0.000000 0.347660 Cr2O3 1 - Cr 0.000000 0.000000 0.652340 Cr2O3 1 - Cr 0.000000 0.000000 0.847660 Cr2O3 1 - Cr 0.333333 0.333333 0.014327 Cr2O3 1 - Cr 0.333333 0.333333 0.319007 Cr2O3 1 - Cr 0.333333 0.333333 0.514327 Cr2O3 1 - Cr 0.333333 0.333333 0.819007 Cr2O3 1 - Cr 0.666667 0.666667 0.180993 Cr2O3 1 - Cr 0.666667 0.666667 0.485673 Cr2O3 1 - Cr 0.666667 0.666667 0.680993 Cr2O3 1 - Cr 0.666667 0.666667 0.985673 Cr2O3 1 - O 0.305100 0.000000 0.083333 Cr2O3 1 - O 0.000000 0.694900 0.083333 Cr2O3 1 - O 0.694900 0.305100 0.083333 Cr2O3 1 - O 0.000000 0.305100 0.250000 Cr2O3 1 - O 0.694900 0.000000 0.250000 Cr2O3 1 - O 0.305100 0.694900 0.250000 Cr2O3 1 - O 0.305100 0.000000 0.416667 Cr2O3 1 - O 0.000000 0.694900 0.416667 Cr2O3 1 - O 0.694900 0.305100 0.416667 Cr2O3 1 - O 0.000000 0.305100 0.583333 Cr2O3 1 - O 0.694900 0.000000 0.583333 Cr2O3 1 - O 0.305100 0.694900 0.583333 Cr2O3 1 - O 0.305100 0.000000 0.750000 Cr2O3 1 - O 0.000000 0.694900 0.750000 Cr2O3 1 - O 0.694900 0.305100 0.750000 Cr2O3 1 - O 0.000000 0.305100 0.916667 Cr2O3 1 - O 0.694900 0.000000 0.916667 Cr2O3 1 - O 0.305100 0.694900 0.916667 Cr2O3 1 - &END COORD - &PRINT - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES OFF - &END MOLECULES - &SYMMETRY - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY off - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + A 4.95100000 0.00000000 0.00000000 + B 2.47550000 4.28769177 0.00000000 + C 0.00000000 0.00000000 13.56560000 + &END CELL + &COORD + SCALED + Cr 0.000000 0.000000 0.152340 Cr2O3 1 + Cr 0.000000 0.000000 0.347660 Cr2O3 1 + Cr 0.000000 0.000000 0.652340 Cr2O3 1 + Cr 0.000000 0.000000 0.847660 Cr2O3 1 + Cr 0.333333 0.333333 0.014327 Cr2O3 1 + Cr 0.333333 0.333333 0.319007 Cr2O3 1 + Cr 0.333333 0.333333 0.514327 Cr2O3 1 + Cr 0.333333 0.333333 0.819007 Cr2O3 1 + Cr 0.666667 0.666667 0.180993 Cr2O3 1 + Cr 0.666667 0.666667 0.485673 Cr2O3 1 + Cr 0.666667 0.666667 0.680993 Cr2O3 1 + Cr 0.666667 0.666667 0.985673 Cr2O3 1 + O 0.305100 0.000000 0.083333 Cr2O3 1 + O 0.000000 0.694900 0.083333 Cr2O3 1 + O 0.694900 0.305100 0.083333 Cr2O3 1 + O 0.000000 0.305100 0.250000 Cr2O3 1 + O 0.694900 0.000000 0.250000 Cr2O3 1 + O 0.305100 0.694900 0.250000 Cr2O3 1 + O 0.305100 0.000000 0.416667 Cr2O3 1 + O 0.000000 0.694900 0.416667 Cr2O3 1 + O 0.694900 0.305100 0.416667 Cr2O3 1 + O 0.000000 0.305100 0.583333 Cr2O3 1 + O 0.694900 0.000000 0.583333 Cr2O3 1 + O 0.305100 0.694900 0.583333 Cr2O3 1 + O 0.305100 0.000000 0.750000 Cr2O3 1 + O 0.000000 0.694900 0.750000 Cr2O3 1 + O 0.694900 0.305100 0.750000 Cr2O3 1 + O 0.000000 0.305100 0.916667 Cr2O3 1 + O 0.694900 0.000000 0.916667 Cr2O3 1 + O 0.305100 0.694900 0.916667 Cr2O3 1 + &END COORD + &PRINT + &CELL + &END CELL + &KINDS + &END KINDS + &MOLECULES OFF + &END MOLECULES + &SYMMETRY + &END SYMMETRY + &END PRINT + &TOPOLOGY + CONNECTIVITY off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cs_cell_opt_direct_cg_2pnt.inp b/tests/Fist/regtest-opt/cs_cell_opt_direct_cg_2pnt.inp index f033c21dd5..bfd2db96a8 100644 --- a/tests/Fist/regtest-opt/cs_cell_opt_direct_cg_2pnt.inp +++ b/tests/Fist/regtest-opt/cs_cell_opt_direct_cg_2pnt.inp @@ -1,202 +1,202 @@ &GLOBAL - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - PROJECT cs_cell_opt_direct_cg_2pnt - RUN_TYPE cell_opt - WALLTIME 600 + FLUSH_SHOULD_FLUSH + PRINT_LEVEL low + PROJECT cs_cell_opt_direct_cg_2pnt + RUN_TYPE cell_opt + WALLTIME 600 &END GLOBAL &MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 0.0 - KEEP_ANGLES no - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER CG - PRESSURE_TOLERANCE [bar] 1.0 - RMS_DR 0.0003 - RMS_FORCE 0.00003 - TYPE direct_cell_opt - &CG - &LINE_SEARCH - TYPE 2pnt - &2PNT - &END 2PNT - &END LINE_SEARCH - &END CG + &CELL_OPT + EXTERNAL_PRESSURE [bar] 0.0 + KEEP_ANGLES no + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER CG + PRESSURE_TOLERANCE [bar] 1.0 + RMS_DR 0.0003 + RMS_FORCE 0.00003 + TYPE direct_cell_opt + &CG + &LINE_SEARCH + TYPE 2pnt + &2PNT + &END 2PNT + &END LINE_SEARCH + &END CG + &PRINT + &CELL + &EACH + GEO_OPT 1 + MD 1 + &END EACH + &END CELL + &END PRINT + &END CELL_OPT &PRINT - &CELL - &EACH - GEO_OPT 1 - MD 1 - &END EACH - &END CELL + &CELL off + &EACH + MD 1 + &END EACH + &END CELL + &RESTART off + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 10 + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES off + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &END CELL_OPT - &PRINT - &CELL off - &EACH - MD 1 - &END EACH - &END CELL - &RESTART off - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 10 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM Cr - CHARGE +3.0 - &END CHARGE - &SHELL O - CORE_CHARGE +0.08 - SHELL_CHARGE -2.08 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 6.3 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &WILLIAMS - ATOMS O O - A [eV] 9547.96 - B [angstrom^-1] 1/0.21916 - C [eV*angstrom^6] 32.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS O Cr - A [eV] 1204.18 - B [angstrom^-1] 1/0.3165 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS Cr Cr - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 32 32 32 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM Cr + CHARGE +3.0 + &END CHARGE + &NONBONDED + &WILLIAMS + A [eV] 9547.96 + ATOMS O O + B [angstrom^-1] 1/0.21916 + C [eV*angstrom^6] 32.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 1204.18 + ATOMS O Cr + B [angstrom^-1] 1/0.3165 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS Cr Cr + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +0.08 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -2.08 + SPRING [eV*angstrom^-2] 6.3 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 32 32 32 + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO OFF + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM &PRINT - &FF_INFO OFF - SPLINE_DATA - SPLINE_INFO - &END FF_INFO + &FORCES off + &END FORCES + &GRID_INFORMATION + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + GEO_OPT 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + GEO_OPT 1 + &END EACH + &END STRESS_TENSOR &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 4.95100000 0.00000000 0.00000000 - B 2.47550000 4.28769177 0.00000000 - C 0.00000000 0.00000000 13.56560000 - &END CELL - &COORD - SCALED - Cr 0.000000 0.000000 0.152340 Cr2O3 1 - Cr 0.000000 0.000000 0.347660 Cr2O3 1 - Cr 0.000000 0.000000 0.652340 Cr2O3 1 - Cr 0.000000 0.000000 0.847660 Cr2O3 1 - Cr 0.333333 0.333333 0.014327 Cr2O3 1 - Cr 0.333333 0.333333 0.319007 Cr2O3 1 - Cr 0.333333 0.333333 0.514327 Cr2O3 1 - Cr 0.333333 0.333333 0.819007 Cr2O3 1 - Cr 0.666667 0.666667 0.180993 Cr2O3 1 - Cr 0.666667 0.666667 0.485673 Cr2O3 1 - Cr 0.666667 0.666667 0.680993 Cr2O3 1 - Cr 0.666667 0.666667 0.985673 Cr2O3 1 - O 0.305100 0.000000 0.083333 Cr2O3 1 - O 0.000000 0.694900 0.083333 Cr2O3 1 - O 0.694900 0.305100 0.083333 Cr2O3 1 - O 0.000000 0.305100 0.250000 Cr2O3 1 - O 0.694900 0.000000 0.250000 Cr2O3 1 - O 0.305100 0.694900 0.250000 Cr2O3 1 - O 0.305100 0.000000 0.416667 Cr2O3 1 - O 0.000000 0.694900 0.416667 Cr2O3 1 - O 0.694900 0.305100 0.416667 Cr2O3 1 - O 0.000000 0.305100 0.583333 Cr2O3 1 - O 0.694900 0.000000 0.583333 Cr2O3 1 - O 0.305100 0.694900 0.583333 Cr2O3 1 - O 0.305100 0.000000 0.750000 Cr2O3 1 - O 0.000000 0.694900 0.750000 Cr2O3 1 - O 0.694900 0.305100 0.750000 Cr2O3 1 - O 0.000000 0.305100 0.916667 Cr2O3 1 - O 0.694900 0.000000 0.916667 Cr2O3 1 - O 0.305100 0.694900 0.916667 Cr2O3 1 - &END COORD - &PRINT - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES OFF - &END MOLECULES - &SYMMETRY - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY off - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + A 4.95100000 0.00000000 0.00000000 + B 2.47550000 4.28769177 0.00000000 + C 0.00000000 0.00000000 13.56560000 + &END CELL + &COORD + SCALED + Cr 0.000000 0.000000 0.152340 Cr2O3 1 + Cr 0.000000 0.000000 0.347660 Cr2O3 1 + Cr 0.000000 0.000000 0.652340 Cr2O3 1 + Cr 0.000000 0.000000 0.847660 Cr2O3 1 + Cr 0.333333 0.333333 0.014327 Cr2O3 1 + Cr 0.333333 0.333333 0.319007 Cr2O3 1 + Cr 0.333333 0.333333 0.514327 Cr2O3 1 + Cr 0.333333 0.333333 0.819007 Cr2O3 1 + Cr 0.666667 0.666667 0.180993 Cr2O3 1 + Cr 0.666667 0.666667 0.485673 Cr2O3 1 + Cr 0.666667 0.666667 0.680993 Cr2O3 1 + Cr 0.666667 0.666667 0.985673 Cr2O3 1 + O 0.305100 0.000000 0.083333 Cr2O3 1 + O 0.000000 0.694900 0.083333 Cr2O3 1 + O 0.694900 0.305100 0.083333 Cr2O3 1 + O 0.000000 0.305100 0.250000 Cr2O3 1 + O 0.694900 0.000000 0.250000 Cr2O3 1 + O 0.305100 0.694900 0.250000 Cr2O3 1 + O 0.305100 0.000000 0.416667 Cr2O3 1 + O 0.000000 0.694900 0.416667 Cr2O3 1 + O 0.694900 0.305100 0.416667 Cr2O3 1 + O 0.000000 0.305100 0.583333 Cr2O3 1 + O 0.694900 0.000000 0.583333 Cr2O3 1 + O 0.305100 0.694900 0.583333 Cr2O3 1 + O 0.305100 0.000000 0.750000 Cr2O3 1 + O 0.000000 0.694900 0.750000 Cr2O3 1 + O 0.694900 0.305100 0.750000 Cr2O3 1 + O 0.000000 0.305100 0.916667 Cr2O3 1 + O 0.694900 0.000000 0.916667 Cr2O3 1 + O 0.305100 0.694900 0.916667 Cr2O3 1 + &END COORD + &PRINT + &CELL + &END CELL + &KINDS + &END KINDS + &MOLECULES OFF + &END MOLECULES + &SYMMETRY + &END SYMMETRY + &END PRINT + &TOPOLOGY + CONNECTIVITY off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cs_cell_opt_direct_cg_gold.inp b/tests/Fist/regtest-opt/cs_cell_opt_direct_cg_gold.inp index d157ee3183..4450c338f9 100644 --- a/tests/Fist/regtest-opt/cs_cell_opt_direct_cg_gold.inp +++ b/tests/Fist/regtest-opt/cs_cell_opt_direct_cg_gold.inp @@ -1,200 +1,200 @@ &GLOBAL - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - PROJECT cs_cell_opt_direct_cg_gold - RUN_TYPE cell_opt - WALLTIME 600 + FLUSH_SHOULD_FLUSH + PRINT_LEVEL low + PROJECT cs_cell_opt_direct_cg_gold + RUN_TYPE cell_opt + WALLTIME 600 &END GLOBAL &MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 0.0 - KEEP_ANGLES no - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER CG - PRESSURE_TOLERANCE [bar] 1.0 - RMS_DR 0.0003 - RMS_FORCE 0.00003 - TYPE direct_cell_opt - &CG - &LINE_SEARCH - TYPE gold - &END LINE_SEARCH - &END CG + &CELL_OPT + EXTERNAL_PRESSURE [bar] 0.0 + KEEP_ANGLES no + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER CG + PRESSURE_TOLERANCE [bar] 1.0 + RMS_DR 0.0003 + RMS_FORCE 0.00003 + TYPE direct_cell_opt + &CG + &LINE_SEARCH + TYPE gold + &END LINE_SEARCH + &END CG + &PRINT + &CELL + &EACH + GEO_OPT 1 + MD 1 + &END EACH + &END CELL + &END PRINT + &END CELL_OPT &PRINT - &CELL - &EACH - GEO_OPT 1 - MD 1 - &END EACH - &END CELL + &CELL off + &EACH + MD 1 + &END EACH + &END CELL + &RESTART off + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 10 + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES off + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &END CELL_OPT - &PRINT - &CELL off - &EACH - MD 1 - &END EACH - &END CELL - &RESTART off - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 10 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM Cr - CHARGE +3.0 - &END CHARGE - &SHELL O - CORE_CHARGE +0.08 - SHELL_CHARGE -2.08 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 6.3 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &WILLIAMS - ATOMS O O - A [eV] 9547.96 - B [angstrom^-1] 1/0.21916 - C [eV*angstrom^6] 32.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS O Cr - A [eV] 1204.18 - B [angstrom^-1] 1/0.3165 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS Cr Cr - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 32 32 32 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM Cr + CHARGE +3.0 + &END CHARGE + &NONBONDED + &WILLIAMS + A [eV] 9547.96 + ATOMS O O + B [angstrom^-1] 1/0.21916 + C [eV*angstrom^6] 32.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 1204.18 + ATOMS O Cr + B [angstrom^-1] 1/0.3165 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS Cr Cr + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +0.08 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -2.08 + SPRING [eV*angstrom^-2] 6.3 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 32 32 32 + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO OFF + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM &PRINT - &FF_INFO OFF - SPLINE_DATA - SPLINE_INFO - &END FF_INFO + &FORCES off + &END FORCES + &GRID_INFORMATION + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + GEO_OPT 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + GEO_OPT 1 + &END EACH + &END STRESS_TENSOR &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 4.95100000 0.00000000 0.00000000 - B 2.47550000 4.28769177 0.00000000 - C 0.00000000 0.00000000 13.56560000 - &END CELL - &COORD - SCALED - Cr 0.000000 0.000000 0.152340 Cr2O3 1 - Cr 0.000000 0.000000 0.347660 Cr2O3 1 - Cr 0.000000 0.000000 0.652340 Cr2O3 1 - Cr 0.000000 0.000000 0.847660 Cr2O3 1 - Cr 0.333333 0.333333 0.014327 Cr2O3 1 - Cr 0.333333 0.333333 0.319007 Cr2O3 1 - Cr 0.333333 0.333333 0.514327 Cr2O3 1 - Cr 0.333333 0.333333 0.819007 Cr2O3 1 - Cr 0.666667 0.666667 0.180993 Cr2O3 1 - Cr 0.666667 0.666667 0.485673 Cr2O3 1 - Cr 0.666667 0.666667 0.680993 Cr2O3 1 - Cr 0.666667 0.666667 0.985673 Cr2O3 1 - O 0.305100 0.000000 0.083333 Cr2O3 1 - O 0.000000 0.694900 0.083333 Cr2O3 1 - O 0.694900 0.305100 0.083333 Cr2O3 1 - O 0.000000 0.305100 0.250000 Cr2O3 1 - O 0.694900 0.000000 0.250000 Cr2O3 1 - O 0.305100 0.694900 0.250000 Cr2O3 1 - O 0.305100 0.000000 0.416667 Cr2O3 1 - O 0.000000 0.694900 0.416667 Cr2O3 1 - O 0.694900 0.305100 0.416667 Cr2O3 1 - O 0.000000 0.305100 0.583333 Cr2O3 1 - O 0.694900 0.000000 0.583333 Cr2O3 1 - O 0.305100 0.694900 0.583333 Cr2O3 1 - O 0.305100 0.000000 0.750000 Cr2O3 1 - O 0.000000 0.694900 0.750000 Cr2O3 1 - O 0.694900 0.305100 0.750000 Cr2O3 1 - O 0.000000 0.305100 0.916667 Cr2O3 1 - O 0.694900 0.000000 0.916667 Cr2O3 1 - O 0.305100 0.694900 0.916667 Cr2O3 1 - &END COORD - &PRINT - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES OFF - &END MOLECULES - &SYMMETRY - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY off - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + A 4.95100000 0.00000000 0.00000000 + B 2.47550000 4.28769177 0.00000000 + C 0.00000000 0.00000000 13.56560000 + &END CELL + &COORD + SCALED + Cr 0.000000 0.000000 0.152340 Cr2O3 1 + Cr 0.000000 0.000000 0.347660 Cr2O3 1 + Cr 0.000000 0.000000 0.652340 Cr2O3 1 + Cr 0.000000 0.000000 0.847660 Cr2O3 1 + Cr 0.333333 0.333333 0.014327 Cr2O3 1 + Cr 0.333333 0.333333 0.319007 Cr2O3 1 + Cr 0.333333 0.333333 0.514327 Cr2O3 1 + Cr 0.333333 0.333333 0.819007 Cr2O3 1 + Cr 0.666667 0.666667 0.180993 Cr2O3 1 + Cr 0.666667 0.666667 0.485673 Cr2O3 1 + Cr 0.666667 0.666667 0.680993 Cr2O3 1 + Cr 0.666667 0.666667 0.985673 Cr2O3 1 + O 0.305100 0.000000 0.083333 Cr2O3 1 + O 0.000000 0.694900 0.083333 Cr2O3 1 + O 0.694900 0.305100 0.083333 Cr2O3 1 + O 0.000000 0.305100 0.250000 Cr2O3 1 + O 0.694900 0.000000 0.250000 Cr2O3 1 + O 0.305100 0.694900 0.250000 Cr2O3 1 + O 0.305100 0.000000 0.416667 Cr2O3 1 + O 0.000000 0.694900 0.416667 Cr2O3 1 + O 0.694900 0.305100 0.416667 Cr2O3 1 + O 0.000000 0.305100 0.583333 Cr2O3 1 + O 0.694900 0.000000 0.583333 Cr2O3 1 + O 0.305100 0.694900 0.583333 Cr2O3 1 + O 0.305100 0.000000 0.750000 Cr2O3 1 + O 0.000000 0.694900 0.750000 Cr2O3 1 + O 0.694900 0.305100 0.750000 Cr2O3 1 + O 0.000000 0.305100 0.916667 Cr2O3 1 + O 0.694900 0.000000 0.916667 Cr2O3 1 + O 0.305100 0.694900 0.916667 Cr2O3 1 + &END COORD + &PRINT + &CELL + &END CELL + &KINDS + &END KINDS + &MOLECULES OFF + &END MOLECULES + &SYMMETRY + &END SYMMETRY + &END PRINT + &TOPOLOGY + CONNECTIVITY off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cs_cell_opt_direct_lbfgs.inp b/tests/Fist/regtest-opt/cs_cell_opt_direct_lbfgs.inp index 423e7eff44..1e5512bff1 100644 --- a/tests/Fist/regtest-opt/cs_cell_opt_direct_lbfgs.inp +++ b/tests/Fist/regtest-opt/cs_cell_opt_direct_lbfgs.inp @@ -1,198 +1,198 @@ &GLOBAL - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - PROJECT cs_cell_opt_direct_lbfgs - RUN_TYPE cell_opt - WALLTIME 600 + FLUSH_SHOULD_FLUSH + PRINT_LEVEL low + PROJECT cs_cell_opt_direct_lbfgs + RUN_TYPE cell_opt + WALLTIME 600 &END GLOBAL &MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 0.0 - KEEP_ANGLES no - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER LBFGS - PRESSURE_TOLERANCE [bar] 1.0 - RMS_DR 0.0003 - RMS_FORCE 0.00003 - TYPE direct_cell_opt - &LBFGS - MAX_H_RANK 30 - &END LBFGS + &CELL_OPT + EXTERNAL_PRESSURE [bar] 0.0 + KEEP_ANGLES no + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER LBFGS + PRESSURE_TOLERANCE [bar] 1.0 + RMS_DR 0.0003 + RMS_FORCE 0.00003 + TYPE direct_cell_opt + &LBFGS + MAX_H_RANK 30 + &END LBFGS + &PRINT + &CELL + &EACH + GEO_OPT 1 + MD 1 + &END EACH + &END CELL + &END PRINT + &END CELL_OPT &PRINT - &CELL - &EACH - GEO_OPT 1 - MD 1 - &END EACH - &END CELL + &CELL off + &EACH + MD 1 + &END EACH + &END CELL + &RESTART off + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 10 + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES off + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &END CELL_OPT - &PRINT - &CELL off - &EACH - MD 1 - &END EACH - &END CELL - &RESTART off - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 10 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM Cr - CHARGE +3.0 - &END CHARGE - &SHELL O - CORE_CHARGE +0.08 - SHELL_CHARGE -2.08 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 6.3 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &WILLIAMS - ATOMS O O - A [eV] 9547.96 - B [angstrom^-1] 1/0.21916 - C [eV*angstrom^6] 32.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS O Cr - A [eV] 1204.18 - B [angstrom^-1] 1/0.3165 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS Cr Cr - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 32 32 32 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM Cr + CHARGE +3.0 + &END CHARGE + &NONBONDED + &WILLIAMS + A [eV] 9547.96 + ATOMS O O + B [angstrom^-1] 1/0.21916 + C [eV*angstrom^6] 32.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 1204.18 + ATOMS O Cr + B [angstrom^-1] 1/0.3165 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS Cr Cr + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +0.08 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -2.08 + SPRING [eV*angstrom^-2] 6.3 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 32 32 32 + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO OFF + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM &PRINT - &FF_INFO OFF - SPLINE_DATA - SPLINE_INFO - &END FF_INFO + &FORCES off + &END FORCES + &GRID_INFORMATION + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + GEO_OPT 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + GEO_OPT 1 + &END EACH + &END STRESS_TENSOR &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 4.95100000 0.00000000 0.00000000 - B 2.47550000 4.28769177 0.00000000 - C 0.00000000 0.00000000 13.56560000 - &END CELL - &COORD - SCALED - Cr 0.000000 0.000000 0.152340 Cr2O3 1 - Cr 0.000000 0.000000 0.347660 Cr2O3 1 - Cr 0.000000 0.000000 0.652340 Cr2O3 1 - Cr 0.000000 0.000000 0.847660 Cr2O3 1 - Cr 0.333333 0.333333 0.014327 Cr2O3 1 - Cr 0.333333 0.333333 0.319007 Cr2O3 1 - Cr 0.333333 0.333333 0.514327 Cr2O3 1 - Cr 0.333333 0.333333 0.819007 Cr2O3 1 - Cr 0.666667 0.666667 0.180993 Cr2O3 1 - Cr 0.666667 0.666667 0.485673 Cr2O3 1 - Cr 0.666667 0.666667 0.680993 Cr2O3 1 - Cr 0.666667 0.666667 0.985673 Cr2O3 1 - O 0.305100 0.000000 0.083333 Cr2O3 1 - O 0.000000 0.694900 0.083333 Cr2O3 1 - O 0.694900 0.305100 0.083333 Cr2O3 1 - O 0.000000 0.305100 0.250000 Cr2O3 1 - O 0.694900 0.000000 0.250000 Cr2O3 1 - O 0.305100 0.694900 0.250000 Cr2O3 1 - O 0.305100 0.000000 0.416667 Cr2O3 1 - O 0.000000 0.694900 0.416667 Cr2O3 1 - O 0.694900 0.305100 0.416667 Cr2O3 1 - O 0.000000 0.305100 0.583333 Cr2O3 1 - O 0.694900 0.000000 0.583333 Cr2O3 1 - O 0.305100 0.694900 0.583333 Cr2O3 1 - O 0.305100 0.000000 0.750000 Cr2O3 1 - O 0.000000 0.694900 0.750000 Cr2O3 1 - O 0.694900 0.305100 0.750000 Cr2O3 1 - O 0.000000 0.305100 0.916667 Cr2O3 1 - O 0.694900 0.000000 0.916667 Cr2O3 1 - O 0.305100 0.694900 0.916667 Cr2O3 1 - &END COORD - &PRINT - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES OFF - &END MOLECULES - &SYMMETRY - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY off - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + A 4.95100000 0.00000000 0.00000000 + B 2.47550000 4.28769177 0.00000000 + C 0.00000000 0.00000000 13.56560000 + &END CELL + &COORD + SCALED + Cr 0.000000 0.000000 0.152340 Cr2O3 1 + Cr 0.000000 0.000000 0.347660 Cr2O3 1 + Cr 0.000000 0.000000 0.652340 Cr2O3 1 + Cr 0.000000 0.000000 0.847660 Cr2O3 1 + Cr 0.333333 0.333333 0.014327 Cr2O3 1 + Cr 0.333333 0.333333 0.319007 Cr2O3 1 + Cr 0.333333 0.333333 0.514327 Cr2O3 1 + Cr 0.333333 0.333333 0.819007 Cr2O3 1 + Cr 0.666667 0.666667 0.180993 Cr2O3 1 + Cr 0.666667 0.666667 0.485673 Cr2O3 1 + Cr 0.666667 0.666667 0.680993 Cr2O3 1 + Cr 0.666667 0.666667 0.985673 Cr2O3 1 + O 0.305100 0.000000 0.083333 Cr2O3 1 + O 0.000000 0.694900 0.083333 Cr2O3 1 + O 0.694900 0.305100 0.083333 Cr2O3 1 + O 0.000000 0.305100 0.250000 Cr2O3 1 + O 0.694900 0.000000 0.250000 Cr2O3 1 + O 0.305100 0.694900 0.250000 Cr2O3 1 + O 0.305100 0.000000 0.416667 Cr2O3 1 + O 0.000000 0.694900 0.416667 Cr2O3 1 + O 0.694900 0.305100 0.416667 Cr2O3 1 + O 0.000000 0.305100 0.583333 Cr2O3 1 + O 0.694900 0.000000 0.583333 Cr2O3 1 + O 0.305100 0.694900 0.583333 Cr2O3 1 + O 0.305100 0.000000 0.750000 Cr2O3 1 + O 0.000000 0.694900 0.750000 Cr2O3 1 + O 0.694900 0.305100 0.750000 Cr2O3 1 + O 0.000000 0.305100 0.916667 Cr2O3 1 + O 0.694900 0.000000 0.916667 Cr2O3 1 + O 0.305100 0.694900 0.916667 Cr2O3 1 + &END COORD + &PRINT + &CELL + &END CELL + &KINDS + &END KINDS + &MOLECULES OFF + &END MOLECULES + &SYMMETRY + &END SYMMETRY + &END PRINT + &TOPOLOGY + CONNECTIVITY off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cs_cell_opt_lbfgs_geo_opt_lbfgs.inp b/tests/Fist/regtest-opt/cs_cell_opt_lbfgs_geo_opt_lbfgs.inp index ba1ac645d2..686d1b34ce 100644 --- a/tests/Fist/regtest-opt/cs_cell_opt_lbfgs_geo_opt_lbfgs.inp +++ b/tests/Fist/regtest-opt/cs_cell_opt_lbfgs_geo_opt_lbfgs.inp @@ -1,211 +1,211 @@ &GLOBAL - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - PROJECT cs_cell_opt_lbfgs_geo_opt_lbfgs - RUN_TYPE cell_opt - WALLTIME 600 + FLUSH_SHOULD_FLUSH + PRINT_LEVEL low + PROJECT cs_cell_opt_lbfgs_geo_opt_lbfgs + RUN_TYPE cell_opt + WALLTIME 600 &END GLOBAL &MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 0.0 - KEEP_ANGLES no - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER LBFGS - PRESSURE_TOLERANCE [bar] 1.0 - RMS_DR 0.0003 - RMS_FORCE 0.00003 - TYPE geo_opt - &LBFGS - MAX_H_RANK 30 - &END LBFGS + &CELL_OPT + EXTERNAL_PRESSURE [bar] 0.0 + KEEP_ANGLES no + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER LBFGS + PRESSURE_TOLERANCE [bar] 1.0 + RMS_DR 0.0003 + RMS_FORCE 0.00003 + TYPE geo_opt + &LBFGS + MAX_H_RANK 30 + &END LBFGS + &PRINT + &CELL + &EACH + GEO_OPT 1 + MD 1 + &END EACH + &END CELL + &END PRINT + &END CELL_OPT + &GEO_OPT + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER LBFGS + RMS_DR 0.0003 + RMS_FORCE 0.00003 + &LBFGS + MAX_H_RANK 30 + &END LBFGS + &END GEO_OPT &PRINT - &CELL - &EACH - GEO_OPT 1 - MD 1 - &END EACH - &END CELL + &CELL off + &EACH + MD 1 + &END EACH + &END CELL + &RESTART off + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 10 + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRESS + &EACH + GEO_OPT 0 + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + GEO_OPT 0 + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES off + &EACH + MD 1 + &END EACH + &END VELOCITIES &END PRINT - &END CELL_OPT - &GEO_OPT - OPTIMIZER LBFGS - MAX_ITER 200 - MAX_DR 0.001 - RMS_DR 0.0003 - MAX_FORCE 0.0001 - RMS_FORCE 0.00003 - &LBFGS - MAX_H_RANK 30 - &END LBFGS - &END GEO_OPT - &PRINT - &CELL off - &EACH - MD 1 - &END EACH - &END CELL - &RESTART off - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 10 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS - &EACH - GEO_OPT 0 - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - GEO_OPT 0 - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM Cr - CHARGE +3.0 - &END CHARGE - &SHELL O - CORE_CHARGE +0.08 - SHELL_CHARGE -2.08 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 6.3 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &WILLIAMS - ATOMS O O - A [eV] 9547.96 - B [angstrom^-1] 1/0.21916 - C [eV*angstrom^6] 32.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS O Cr - A [eV] 1204.18 - B [angstrom^-1] 1/0.3165 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS Cr Cr - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 32 32 32 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM Cr + CHARGE +3.0 + &END CHARGE + &NONBONDED + &WILLIAMS + A [eV] 9547.96 + ATOMS O O + B [angstrom^-1] 1/0.21916 + C [eV*angstrom^6] 32.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 1204.18 + ATOMS O Cr + B [angstrom^-1] 1/0.3165 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS Cr Cr + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +0.08 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -2.08 + SPRING [eV*angstrom^-2] 6.3 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 32 32 32 + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO OFF + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM &PRINT - &FF_INFO OFF - SPLINE_DATA - SPLINE_INFO - &END FF_INFO + &FORCES off + &END FORCES + &GRID_INFORMATION + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + GEO_OPT 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + GEO_OPT 1 + &END EACH + &END STRESS_TENSOR &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 4.95100000 0.00000000 0.00000000 - B 2.47550000 4.28769177 0.00000000 - C 0.00000000 0.00000000 13.56560000 - &END CELL - &COORD - SCALED - Cr 0.000000 0.000000 0.152340 Cr2O3 1 - Cr 0.000000 0.000000 0.347660 Cr2O3 1 - Cr 0.000000 0.000000 0.652340 Cr2O3 1 - Cr 0.000000 0.000000 0.847660 Cr2O3 1 - Cr 0.333333 0.333333 0.014327 Cr2O3 1 - Cr 0.333333 0.333333 0.319007 Cr2O3 1 - Cr 0.333333 0.333333 0.514327 Cr2O3 1 - Cr 0.333333 0.333333 0.819007 Cr2O3 1 - Cr 0.666667 0.666667 0.180993 Cr2O3 1 - Cr 0.666667 0.666667 0.485673 Cr2O3 1 - Cr 0.666667 0.666667 0.680993 Cr2O3 1 - Cr 0.666667 0.666667 0.985673 Cr2O3 1 - O 0.305100 0.000000 0.083333 Cr2O3 1 - O 0.000000 0.694900 0.083333 Cr2O3 1 - O 0.694900 0.305100 0.083333 Cr2O3 1 - O 0.000000 0.305100 0.250000 Cr2O3 1 - O 0.694900 0.000000 0.250000 Cr2O3 1 - O 0.305100 0.694900 0.250000 Cr2O3 1 - O 0.305100 0.000000 0.416667 Cr2O3 1 - O 0.000000 0.694900 0.416667 Cr2O3 1 - O 0.694900 0.305100 0.416667 Cr2O3 1 - O 0.000000 0.305100 0.583333 Cr2O3 1 - O 0.694900 0.000000 0.583333 Cr2O3 1 - O 0.305100 0.694900 0.583333 Cr2O3 1 - O 0.305100 0.000000 0.750000 Cr2O3 1 - O 0.000000 0.694900 0.750000 Cr2O3 1 - O 0.694900 0.305100 0.750000 Cr2O3 1 - O 0.000000 0.305100 0.916667 Cr2O3 1 - O 0.694900 0.000000 0.916667 Cr2O3 1 - O 0.305100 0.694900 0.916667 Cr2O3 1 - &END COORD - &PRINT - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES OFF - &END MOLECULES - &SYMMETRY - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY off - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + A 4.95100000 0.00000000 0.00000000 + B 2.47550000 4.28769177 0.00000000 + C 0.00000000 0.00000000 13.56560000 + &END CELL + &COORD + SCALED + Cr 0.000000 0.000000 0.152340 Cr2O3 1 + Cr 0.000000 0.000000 0.347660 Cr2O3 1 + Cr 0.000000 0.000000 0.652340 Cr2O3 1 + Cr 0.000000 0.000000 0.847660 Cr2O3 1 + Cr 0.333333 0.333333 0.014327 Cr2O3 1 + Cr 0.333333 0.333333 0.319007 Cr2O3 1 + Cr 0.333333 0.333333 0.514327 Cr2O3 1 + Cr 0.333333 0.333333 0.819007 Cr2O3 1 + Cr 0.666667 0.666667 0.180993 Cr2O3 1 + Cr 0.666667 0.666667 0.485673 Cr2O3 1 + Cr 0.666667 0.666667 0.680993 Cr2O3 1 + Cr 0.666667 0.666667 0.985673 Cr2O3 1 + O 0.305100 0.000000 0.083333 Cr2O3 1 + O 0.000000 0.694900 0.083333 Cr2O3 1 + O 0.694900 0.305100 0.083333 Cr2O3 1 + O 0.000000 0.305100 0.250000 Cr2O3 1 + O 0.694900 0.000000 0.250000 Cr2O3 1 + O 0.305100 0.694900 0.250000 Cr2O3 1 + O 0.305100 0.000000 0.416667 Cr2O3 1 + O 0.000000 0.694900 0.416667 Cr2O3 1 + O 0.694900 0.305100 0.416667 Cr2O3 1 + O 0.000000 0.305100 0.583333 Cr2O3 1 + O 0.694900 0.000000 0.583333 Cr2O3 1 + O 0.305100 0.694900 0.583333 Cr2O3 1 + O 0.305100 0.000000 0.750000 Cr2O3 1 + O 0.000000 0.694900 0.750000 Cr2O3 1 + O 0.694900 0.305100 0.750000 Cr2O3 1 + O 0.000000 0.305100 0.916667 Cr2O3 1 + O 0.694900 0.000000 0.916667 Cr2O3 1 + O 0.305100 0.694900 0.916667 Cr2O3 1 + &END COORD + &PRINT + &CELL + &END CELL + &KINDS + &END KINDS + &MOLECULES OFF + &END MOLECULES + &SYMMETRY + &END SYMMETRY + &END PRINT + &TOPOLOGY + CONNECTIVITY off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cs_geo_opt_bfgs.inp b/tests/Fist/regtest-opt/cs_geo_opt_bfgs.inp index 7c63fffd14..7113c9473f 100644 --- a/tests/Fist/regtest-opt/cs_geo_opt_bfgs.inp +++ b/tests/Fist/regtest-opt/cs_geo_opt_bfgs.inp @@ -1,186 +1,186 @@ &GLOBAL - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - PROJECT cs_geo_opt_bfgs - RUN_TYPE geo_opt - WALLTIME 600 + FLUSH_SHOULD_FLUSH + PRINT_LEVEL low + PROJECT cs_geo_opt_bfgs + RUN_TYPE geo_opt + WALLTIME 600 &END GLOBAL &MOTION - &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 200 - MAX_DR 0.001 - RMS_DR 0.0003 - MAX_FORCE 0.0001 - RMS_FORCE 0.00003 - &BFGS - USE_MODEL_HESSIAN no - &END BFGS - &END GEO_OPT - &PRINT - &CELL off - &EACH - MD 1 - &END EACH - &END CELL - &RESTART off - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 10 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT + &GEO_OPT + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER BFGS + RMS_DR 0.0003 + RMS_FORCE 0.00003 + &BFGS + USE_MODEL_HESSIAN no + &END BFGS + &END GEO_OPT + &PRINT + &CELL off + &EACH + MD 1 + &END EACH + &END CELL + &RESTART off + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 10 + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES off + &EACH + MD 1 + &END EACH + &END VELOCITIES + &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM Cr - CHARGE +3.0 - &END CHARGE - &SHELL O - CORE_CHARGE +0.08 - SHELL_CHARGE -2.08 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 6.3 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &WILLIAMS - ATOMS O O - A [eV] 9547.96 - B [angstrom^-1] 1/0.21916 - C [eV*angstrom^6] 32.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS O Cr - A [eV] 1204.18 - B [angstrom^-1] 1/0.3165 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS Cr Cr - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 32 32 32 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM Cr + CHARGE +3.0 + &END CHARGE + &NONBONDED + &WILLIAMS + A [eV] 9547.96 + ATOMS O O + B [angstrom^-1] 1/0.21916 + C [eV*angstrom^6] 32.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 1204.18 + ATOMS O Cr + B [angstrom^-1] 1/0.3165 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS Cr Cr + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +0.08 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -2.08 + SPRING [eV*angstrom^-2] 6.3 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 32 32 32 + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO OFF + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM &PRINT - &FF_INFO OFF - SPLINE_DATA - SPLINE_INFO - &END FF_INFO + &FORCES off + &END FORCES + &GRID_INFORMATION + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + GEO_OPT 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + GEO_OPT 1 + &END EACH + &END STRESS_TENSOR &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 4.95100000 0.00000000 0.00000000 - B 2.47550000 4.28769177 0.00000000 - C 0.00000000 0.00000000 13.56560000 - &END CELL - &COORD - SCALED - Cr 0.000000 0.000000 0.152340 Cr2O3 1 - Cr 0.000000 0.000000 0.347660 Cr2O3 1 - Cr 0.000000 0.000000 0.652340 Cr2O3 1 - Cr 0.000000 0.000000 0.847660 Cr2O3 1 - Cr 0.333333 0.333333 0.014327 Cr2O3 1 - Cr 0.333333 0.333333 0.319007 Cr2O3 1 - Cr 0.333333 0.333333 0.514327 Cr2O3 1 - Cr 0.333333 0.333333 0.819007 Cr2O3 1 - Cr 0.666667 0.666667 0.180993 Cr2O3 1 - Cr 0.666667 0.666667 0.485673 Cr2O3 1 - Cr 0.666667 0.666667 0.680993 Cr2O3 1 - Cr 0.666667 0.666667 0.985673 Cr2O3 1 - O 0.305100 0.000000 0.083333 Cr2O3 1 - O 0.000000 0.694900 0.083333 Cr2O3 1 - O 0.694900 0.305100 0.083333 Cr2O3 1 - O 0.000000 0.305100 0.250000 Cr2O3 1 - O 0.694900 0.000000 0.250000 Cr2O3 1 - O 0.305100 0.694900 0.250000 Cr2O3 1 - O 0.305100 0.000000 0.416667 Cr2O3 1 - O 0.000000 0.694900 0.416667 Cr2O3 1 - O 0.694900 0.305100 0.416667 Cr2O3 1 - O 0.000000 0.305100 0.583333 Cr2O3 1 - O 0.694900 0.000000 0.583333 Cr2O3 1 - O 0.305100 0.694900 0.583333 Cr2O3 1 - O 0.305100 0.000000 0.750000 Cr2O3 1 - O 0.000000 0.694900 0.750000 Cr2O3 1 - O 0.694900 0.305100 0.750000 Cr2O3 1 - O 0.000000 0.305100 0.916667 Cr2O3 1 - O 0.694900 0.000000 0.916667 Cr2O3 1 - O 0.305100 0.694900 0.916667 Cr2O3 1 - &END COORD - &PRINT - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES OFF - &END MOLECULES - &SYMMETRY - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY off - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + A 4.95100000 0.00000000 0.00000000 + B 2.47550000 4.28769177 0.00000000 + C 0.00000000 0.00000000 13.56560000 + &END CELL + &COORD + SCALED + Cr 0.000000 0.000000 0.152340 Cr2O3 1 + Cr 0.000000 0.000000 0.347660 Cr2O3 1 + Cr 0.000000 0.000000 0.652340 Cr2O3 1 + Cr 0.000000 0.000000 0.847660 Cr2O3 1 + Cr 0.333333 0.333333 0.014327 Cr2O3 1 + Cr 0.333333 0.333333 0.319007 Cr2O3 1 + Cr 0.333333 0.333333 0.514327 Cr2O3 1 + Cr 0.333333 0.333333 0.819007 Cr2O3 1 + Cr 0.666667 0.666667 0.180993 Cr2O3 1 + Cr 0.666667 0.666667 0.485673 Cr2O3 1 + Cr 0.666667 0.666667 0.680993 Cr2O3 1 + Cr 0.666667 0.666667 0.985673 Cr2O3 1 + O 0.305100 0.000000 0.083333 Cr2O3 1 + O 0.000000 0.694900 0.083333 Cr2O3 1 + O 0.694900 0.305100 0.083333 Cr2O3 1 + O 0.000000 0.305100 0.250000 Cr2O3 1 + O 0.694900 0.000000 0.250000 Cr2O3 1 + O 0.305100 0.694900 0.250000 Cr2O3 1 + O 0.305100 0.000000 0.416667 Cr2O3 1 + O 0.000000 0.694900 0.416667 Cr2O3 1 + O 0.694900 0.305100 0.416667 Cr2O3 1 + O 0.000000 0.305100 0.583333 Cr2O3 1 + O 0.694900 0.000000 0.583333 Cr2O3 1 + O 0.305100 0.694900 0.583333 Cr2O3 1 + O 0.305100 0.000000 0.750000 Cr2O3 1 + O 0.000000 0.694900 0.750000 Cr2O3 1 + O 0.694900 0.305100 0.750000 Cr2O3 1 + O 0.000000 0.305100 0.916667 Cr2O3 1 + O 0.694900 0.000000 0.916667 Cr2O3 1 + O 0.305100 0.694900 0.916667 Cr2O3 1 + &END COORD + &PRINT + &CELL + &END CELL + &KINDS + &END KINDS + &MOLECULES OFF + &END MOLECULES + &SYMMETRY + &END SYMMETRY + &END PRINT + &TOPOLOGY + CONNECTIVITY off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cs_geo_opt_cg_2pnt.inp b/tests/Fist/regtest-opt/cs_geo_opt_cg_2pnt.inp index ee68502a51..428b8ad7fc 100644 --- a/tests/Fist/regtest-opt/cs_geo_opt_cg_2pnt.inp +++ b/tests/Fist/regtest-opt/cs_geo_opt_cg_2pnt.inp @@ -1,190 +1,190 @@ &GLOBAL - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - PROJECT cs_geo_opt_cg_2pnt - RUN_TYPE geo_opt - WALLTIME 600 + FLUSH_SHOULD_FLUSH + PRINT_LEVEL low + PROJECT cs_geo_opt_cg_2pnt + RUN_TYPE geo_opt + WALLTIME 600 &END GLOBAL &MOTION - &GEO_OPT - OPTIMIZER CG - MAX_ITER 200 - MAX_DR 0.001 - RMS_DR 0.0003 - MAX_FORCE 0.0001 - RMS_FORCE 0.00003 - &CG - &LINE_SEARCH - TYPE 2pnt - &2PNT - &END 2PNT - &END LINE_SEARCH - &END CG - &END GEO_OPT - &PRINT - &CELL off - &EACH - MD 1 - &END EACH - &END CELL - &RESTART off - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 10 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT + &GEO_OPT + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER CG + RMS_DR 0.0003 + RMS_FORCE 0.00003 + &CG + &LINE_SEARCH + TYPE 2pnt + &2PNT + &END 2PNT + &END LINE_SEARCH + &END CG + &END GEO_OPT + &PRINT + &CELL off + &EACH + MD 1 + &END EACH + &END CELL + &RESTART off + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 10 + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES off + &EACH + MD 1 + &END EACH + &END VELOCITIES + &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM Cr - CHARGE +3.0 - &END CHARGE - &SHELL O - CORE_CHARGE +0.08 - SHELL_CHARGE -2.08 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 6.3 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &WILLIAMS - ATOMS O O - A [eV] 9547.96 - B [angstrom^-1] 1/0.21916 - C [eV*angstrom^6] 32.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS O Cr - A [eV] 1204.18 - B [angstrom^-1] 1/0.3165 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS Cr Cr - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 32 32 32 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM Cr + CHARGE +3.0 + &END CHARGE + &NONBONDED + &WILLIAMS + A [eV] 9547.96 + ATOMS O O + B [angstrom^-1] 1/0.21916 + C [eV*angstrom^6] 32.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 1204.18 + ATOMS O Cr + B [angstrom^-1] 1/0.3165 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS Cr Cr + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +0.08 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -2.08 + SPRING [eV*angstrom^-2] 6.3 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 32 32 32 + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO OFF + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM &PRINT - &FF_INFO OFF - SPLINE_DATA - SPLINE_INFO - &END FF_INFO + &FORCES off + &END FORCES + &GRID_INFORMATION + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + GEO_OPT 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + GEO_OPT 1 + &END EACH + &END STRESS_TENSOR &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 4.95100000 0.00000000 0.00000000 - B 2.47550000 4.28769177 0.00000000 - C 0.00000000 0.00000000 13.56560000 - &END CELL - &COORD - SCALED - Cr 0.000000 0.000000 0.152340 Cr2O3 1 - Cr 0.000000 0.000000 0.347660 Cr2O3 1 - Cr 0.000000 0.000000 0.652340 Cr2O3 1 - Cr 0.000000 0.000000 0.847660 Cr2O3 1 - Cr 0.333333 0.333333 0.014327 Cr2O3 1 - Cr 0.333333 0.333333 0.319007 Cr2O3 1 - Cr 0.333333 0.333333 0.514327 Cr2O3 1 - Cr 0.333333 0.333333 0.819007 Cr2O3 1 - Cr 0.666667 0.666667 0.180993 Cr2O3 1 - Cr 0.666667 0.666667 0.485673 Cr2O3 1 - Cr 0.666667 0.666667 0.680993 Cr2O3 1 - Cr 0.666667 0.666667 0.985673 Cr2O3 1 - O 0.305100 0.000000 0.083333 Cr2O3 1 - O 0.000000 0.694900 0.083333 Cr2O3 1 - O 0.694900 0.305100 0.083333 Cr2O3 1 - O 0.000000 0.305100 0.250000 Cr2O3 1 - O 0.694900 0.000000 0.250000 Cr2O3 1 - O 0.305100 0.694900 0.250000 Cr2O3 1 - O 0.305100 0.000000 0.416667 Cr2O3 1 - O 0.000000 0.694900 0.416667 Cr2O3 1 - O 0.694900 0.305100 0.416667 Cr2O3 1 - O 0.000000 0.305100 0.583333 Cr2O3 1 - O 0.694900 0.000000 0.583333 Cr2O3 1 - O 0.305100 0.694900 0.583333 Cr2O3 1 - O 0.305100 0.000000 0.750000 Cr2O3 1 - O 0.000000 0.694900 0.750000 Cr2O3 1 - O 0.694900 0.305100 0.750000 Cr2O3 1 - O 0.000000 0.305100 0.916667 Cr2O3 1 - O 0.694900 0.000000 0.916667 Cr2O3 1 - O 0.305100 0.694900 0.916667 Cr2O3 1 - &END COORD - &PRINT - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES OFF - &END MOLECULES - &SYMMETRY - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY off - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + A 4.95100000 0.00000000 0.00000000 + B 2.47550000 4.28769177 0.00000000 + C 0.00000000 0.00000000 13.56560000 + &END CELL + &COORD + SCALED + Cr 0.000000 0.000000 0.152340 Cr2O3 1 + Cr 0.000000 0.000000 0.347660 Cr2O3 1 + Cr 0.000000 0.000000 0.652340 Cr2O3 1 + Cr 0.000000 0.000000 0.847660 Cr2O3 1 + Cr 0.333333 0.333333 0.014327 Cr2O3 1 + Cr 0.333333 0.333333 0.319007 Cr2O3 1 + Cr 0.333333 0.333333 0.514327 Cr2O3 1 + Cr 0.333333 0.333333 0.819007 Cr2O3 1 + Cr 0.666667 0.666667 0.180993 Cr2O3 1 + Cr 0.666667 0.666667 0.485673 Cr2O3 1 + Cr 0.666667 0.666667 0.680993 Cr2O3 1 + Cr 0.666667 0.666667 0.985673 Cr2O3 1 + O 0.305100 0.000000 0.083333 Cr2O3 1 + O 0.000000 0.694900 0.083333 Cr2O3 1 + O 0.694900 0.305100 0.083333 Cr2O3 1 + O 0.000000 0.305100 0.250000 Cr2O3 1 + O 0.694900 0.000000 0.250000 Cr2O3 1 + O 0.305100 0.694900 0.250000 Cr2O3 1 + O 0.305100 0.000000 0.416667 Cr2O3 1 + O 0.000000 0.694900 0.416667 Cr2O3 1 + O 0.694900 0.305100 0.416667 Cr2O3 1 + O 0.000000 0.305100 0.583333 Cr2O3 1 + O 0.694900 0.000000 0.583333 Cr2O3 1 + O 0.305100 0.694900 0.583333 Cr2O3 1 + O 0.305100 0.000000 0.750000 Cr2O3 1 + O 0.000000 0.694900 0.750000 Cr2O3 1 + O 0.694900 0.305100 0.750000 Cr2O3 1 + O 0.000000 0.305100 0.916667 Cr2O3 1 + O 0.694900 0.000000 0.916667 Cr2O3 1 + O 0.305100 0.694900 0.916667 Cr2O3 1 + &END COORD + &PRINT + &CELL + &END CELL + &KINDS + &END KINDS + &MOLECULES OFF + &END MOLECULES + &SYMMETRY + &END SYMMETRY + &END PRINT + &TOPOLOGY + CONNECTIVITY off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cs_geo_opt_cg_fit.inp b/tests/Fist/regtest-opt/cs_geo_opt_cg_fit.inp index 760b66513b..e7ddff3a14 100644 --- a/tests/Fist/regtest-opt/cs_geo_opt_cg_fit.inp +++ b/tests/Fist/regtest-opt/cs_geo_opt_cg_fit.inp @@ -1,188 +1,188 @@ &GLOBAL - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - PROJECT cs_geo_opt_cg_fit - RUN_TYPE geo_opt - WALLTIME 600 + FLUSH_SHOULD_FLUSH + PRINT_LEVEL low + PROJECT cs_geo_opt_cg_fit + RUN_TYPE geo_opt + WALLTIME 600 &END GLOBAL &MOTION - &GEO_OPT - OPTIMIZER CG - MAX_ITER 200 - MAX_DR 0.001 - RMS_DR 0.0003 - MAX_FORCE 0.0001 - RMS_FORCE 0.00003 - &CG - &LINE_SEARCH - TYPE fit - &END LINE_SEARCH - &END CG - &END GEO_OPT - &PRINT - &CELL off - &EACH - MD 1 - &END EACH - &END CELL - &RESTART off - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 10 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT + &GEO_OPT + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER CG + RMS_DR 0.0003 + RMS_FORCE 0.00003 + &CG + &LINE_SEARCH + TYPE fit + &END LINE_SEARCH + &END CG + &END GEO_OPT + &PRINT + &CELL off + &EACH + MD 1 + &END EACH + &END CELL + &RESTART off + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 10 + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES off + &EACH + MD 1 + &END EACH + &END VELOCITIES + &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM Cr - CHARGE +3.0 - &END CHARGE - &SHELL O - CORE_CHARGE +0.08 - SHELL_CHARGE -2.08 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 6.3 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &WILLIAMS - ATOMS O O - A [eV] 9547.96 - B [angstrom^-1] 1/0.21916 - C [eV*angstrom^6] 32.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS O Cr - A [eV] 1204.18 - B [angstrom^-1] 1/0.3165 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS Cr Cr - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 32 32 32 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM Cr + CHARGE +3.0 + &END CHARGE + &NONBONDED + &WILLIAMS + A [eV] 9547.96 + ATOMS O O + B [angstrom^-1] 1/0.21916 + C [eV*angstrom^6] 32.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 1204.18 + ATOMS O Cr + B [angstrom^-1] 1/0.3165 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS Cr Cr + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +0.08 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -2.08 + SPRING [eV*angstrom^-2] 6.3 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 32 32 32 + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO OFF + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM &PRINT - &FF_INFO OFF - SPLINE_DATA - SPLINE_INFO - &END FF_INFO + &FORCES off + &END FORCES + &GRID_INFORMATION + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + GEO_OPT 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + GEO_OPT 1 + &END EACH + &END STRESS_TENSOR &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 4.95100000 0.00000000 0.00000000 - B 2.47550000 4.28769177 0.00000000 - C 0.00000000 0.00000000 13.56560000 - &END CELL - &COORD - SCALED - Cr 0.000000 0.000000 0.152340 Cr2O3 1 - Cr 0.000000 0.000000 0.347660 Cr2O3 1 - Cr 0.000000 0.000000 0.652340 Cr2O3 1 - Cr 0.000000 0.000000 0.847660 Cr2O3 1 - Cr 0.333333 0.333333 0.014327 Cr2O3 1 - Cr 0.333333 0.333333 0.319007 Cr2O3 1 - Cr 0.333333 0.333333 0.514327 Cr2O3 1 - Cr 0.333333 0.333333 0.819007 Cr2O3 1 - Cr 0.666667 0.666667 0.180993 Cr2O3 1 - Cr 0.666667 0.666667 0.485673 Cr2O3 1 - Cr 0.666667 0.666667 0.680993 Cr2O3 1 - Cr 0.666667 0.666667 0.985673 Cr2O3 1 - O 0.305100 0.000000 0.083333 Cr2O3 1 - O 0.000000 0.694900 0.083333 Cr2O3 1 - O 0.694900 0.305100 0.083333 Cr2O3 1 - O 0.000000 0.305100 0.250000 Cr2O3 1 - O 0.694900 0.000000 0.250000 Cr2O3 1 - O 0.305100 0.694900 0.250000 Cr2O3 1 - O 0.305100 0.000000 0.416667 Cr2O3 1 - O 0.000000 0.694900 0.416667 Cr2O3 1 - O 0.694900 0.305100 0.416667 Cr2O3 1 - O 0.000000 0.305100 0.583333 Cr2O3 1 - O 0.694900 0.000000 0.583333 Cr2O3 1 - O 0.305100 0.694900 0.583333 Cr2O3 1 - O 0.305100 0.000000 0.750000 Cr2O3 1 - O 0.000000 0.694900 0.750000 Cr2O3 1 - O 0.694900 0.305100 0.750000 Cr2O3 1 - O 0.000000 0.305100 0.916667 Cr2O3 1 - O 0.694900 0.000000 0.916667 Cr2O3 1 - O 0.305100 0.694900 0.916667 Cr2O3 1 - &END COORD - &PRINT - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES OFF - &END MOLECULES - &SYMMETRY - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY off - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + A 4.95100000 0.00000000 0.00000000 + B 2.47550000 4.28769177 0.00000000 + C 0.00000000 0.00000000 13.56560000 + &END CELL + &COORD + SCALED + Cr 0.000000 0.000000 0.152340 Cr2O3 1 + Cr 0.000000 0.000000 0.347660 Cr2O3 1 + Cr 0.000000 0.000000 0.652340 Cr2O3 1 + Cr 0.000000 0.000000 0.847660 Cr2O3 1 + Cr 0.333333 0.333333 0.014327 Cr2O3 1 + Cr 0.333333 0.333333 0.319007 Cr2O3 1 + Cr 0.333333 0.333333 0.514327 Cr2O3 1 + Cr 0.333333 0.333333 0.819007 Cr2O3 1 + Cr 0.666667 0.666667 0.180993 Cr2O3 1 + Cr 0.666667 0.666667 0.485673 Cr2O3 1 + Cr 0.666667 0.666667 0.680993 Cr2O3 1 + Cr 0.666667 0.666667 0.985673 Cr2O3 1 + O 0.305100 0.000000 0.083333 Cr2O3 1 + O 0.000000 0.694900 0.083333 Cr2O3 1 + O 0.694900 0.305100 0.083333 Cr2O3 1 + O 0.000000 0.305100 0.250000 Cr2O3 1 + O 0.694900 0.000000 0.250000 Cr2O3 1 + O 0.305100 0.694900 0.250000 Cr2O3 1 + O 0.305100 0.000000 0.416667 Cr2O3 1 + O 0.000000 0.694900 0.416667 Cr2O3 1 + O 0.694900 0.305100 0.416667 Cr2O3 1 + O 0.000000 0.305100 0.583333 Cr2O3 1 + O 0.694900 0.000000 0.583333 Cr2O3 1 + O 0.305100 0.694900 0.583333 Cr2O3 1 + O 0.305100 0.000000 0.750000 Cr2O3 1 + O 0.000000 0.694900 0.750000 Cr2O3 1 + O 0.694900 0.305100 0.750000 Cr2O3 1 + O 0.000000 0.305100 0.916667 Cr2O3 1 + O 0.694900 0.000000 0.916667 Cr2O3 1 + O 0.305100 0.694900 0.916667 Cr2O3 1 + &END COORD + &PRINT + &CELL + &END CELL + &KINDS + &END KINDS + &MOLECULES OFF + &END MOLECULES + &SYMMETRY + &END SYMMETRY + &END PRINT + &TOPOLOGY + CONNECTIVITY off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cs_geo_opt_cg_gold.inp b/tests/Fist/regtest-opt/cs_geo_opt_cg_gold.inp index 34530b5bd6..f347f3a41a 100644 --- a/tests/Fist/regtest-opt/cs_geo_opt_cg_gold.inp +++ b/tests/Fist/regtest-opt/cs_geo_opt_cg_gold.inp @@ -1,188 +1,188 @@ &GLOBAL - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - PROJECT cs_geo_opt_cg_gold - RUN_TYPE geo_opt - WALLTIME 600 + FLUSH_SHOULD_FLUSH + PRINT_LEVEL low + PROJECT cs_geo_opt_cg_gold + RUN_TYPE geo_opt + WALLTIME 600 &END GLOBAL &MOTION - &GEO_OPT - OPTIMIZER CG - MAX_ITER 200 - MAX_DR 0.001 - RMS_DR 0.0003 - MAX_FORCE 0.0001 - RMS_FORCE 0.00003 - &CG - &LINE_SEARCH - TYPE gold - &END LINE_SEARCH - &END CG - &END GEO_OPT - &PRINT - &CELL off - &EACH - MD 1 - &END EACH - &END CELL - &RESTART off - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 10 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT + &GEO_OPT + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER CG + RMS_DR 0.0003 + RMS_FORCE 0.00003 + &CG + &LINE_SEARCH + TYPE gold + &END LINE_SEARCH + &END CG + &END GEO_OPT + &PRINT + &CELL off + &EACH + MD 1 + &END EACH + &END CELL + &RESTART off + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 10 + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES off + &EACH + MD 1 + &END EACH + &END VELOCITIES + &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM Cr - CHARGE +3.0 - &END CHARGE - &SHELL O - CORE_CHARGE +0.08 - SHELL_CHARGE -2.08 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 6.3 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &WILLIAMS - ATOMS O O - A [eV] 9547.96 - B [angstrom^-1] 1/0.21916 - C [eV*angstrom^6] 32.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS O Cr - A [eV] 1204.18 - B [angstrom^-1] 1/0.3165 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS Cr Cr - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 32 32 32 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM Cr + CHARGE +3.0 + &END CHARGE + &NONBONDED + &WILLIAMS + A [eV] 9547.96 + ATOMS O O + B [angstrom^-1] 1/0.21916 + C [eV*angstrom^6] 32.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 1204.18 + ATOMS O Cr + B [angstrom^-1] 1/0.3165 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS Cr Cr + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +0.08 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -2.08 + SPRING [eV*angstrom^-2] 6.3 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 32 32 32 + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO OFF + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM &PRINT - &FF_INFO OFF - SPLINE_DATA - SPLINE_INFO - &END FF_INFO + &FORCES off + &END FORCES + &GRID_INFORMATION + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + GEO_OPT 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + GEO_OPT 1 + &END EACH + &END STRESS_TENSOR &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 4.95100000 0.00000000 0.00000000 - B 2.47550000 4.28769177 0.00000000 - C 0.00000000 0.00000000 13.56560000 - &END CELL - &COORD - SCALED - Cr 0.000000 0.000000 0.152340 Cr2O3 1 - Cr 0.000000 0.000000 0.347660 Cr2O3 1 - Cr 0.000000 0.000000 0.652340 Cr2O3 1 - Cr 0.000000 0.000000 0.847660 Cr2O3 1 - Cr 0.333333 0.333333 0.014327 Cr2O3 1 - Cr 0.333333 0.333333 0.319007 Cr2O3 1 - Cr 0.333333 0.333333 0.514327 Cr2O3 1 - Cr 0.333333 0.333333 0.819007 Cr2O3 1 - Cr 0.666667 0.666667 0.180993 Cr2O3 1 - Cr 0.666667 0.666667 0.485673 Cr2O3 1 - Cr 0.666667 0.666667 0.680993 Cr2O3 1 - Cr 0.666667 0.666667 0.985673 Cr2O3 1 - O 0.305100 0.000000 0.083333 Cr2O3 1 - O 0.000000 0.694900 0.083333 Cr2O3 1 - O 0.694900 0.305100 0.083333 Cr2O3 1 - O 0.000000 0.305100 0.250000 Cr2O3 1 - O 0.694900 0.000000 0.250000 Cr2O3 1 - O 0.305100 0.694900 0.250000 Cr2O3 1 - O 0.305100 0.000000 0.416667 Cr2O3 1 - O 0.000000 0.694900 0.416667 Cr2O3 1 - O 0.694900 0.305100 0.416667 Cr2O3 1 - O 0.000000 0.305100 0.583333 Cr2O3 1 - O 0.694900 0.000000 0.583333 Cr2O3 1 - O 0.305100 0.694900 0.583333 Cr2O3 1 - O 0.305100 0.000000 0.750000 Cr2O3 1 - O 0.000000 0.694900 0.750000 Cr2O3 1 - O 0.694900 0.305100 0.750000 Cr2O3 1 - O 0.000000 0.305100 0.916667 Cr2O3 1 - O 0.694900 0.000000 0.916667 Cr2O3 1 - O 0.305100 0.694900 0.916667 Cr2O3 1 - &END COORD - &PRINT - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES OFF - &END MOLECULES - &SYMMETRY - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY off - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + A 4.95100000 0.00000000 0.00000000 + B 2.47550000 4.28769177 0.00000000 + C 0.00000000 0.00000000 13.56560000 + &END CELL + &COORD + SCALED + Cr 0.000000 0.000000 0.152340 Cr2O3 1 + Cr 0.000000 0.000000 0.347660 Cr2O3 1 + Cr 0.000000 0.000000 0.652340 Cr2O3 1 + Cr 0.000000 0.000000 0.847660 Cr2O3 1 + Cr 0.333333 0.333333 0.014327 Cr2O3 1 + Cr 0.333333 0.333333 0.319007 Cr2O3 1 + Cr 0.333333 0.333333 0.514327 Cr2O3 1 + Cr 0.333333 0.333333 0.819007 Cr2O3 1 + Cr 0.666667 0.666667 0.180993 Cr2O3 1 + Cr 0.666667 0.666667 0.485673 Cr2O3 1 + Cr 0.666667 0.666667 0.680993 Cr2O3 1 + Cr 0.666667 0.666667 0.985673 Cr2O3 1 + O 0.305100 0.000000 0.083333 Cr2O3 1 + O 0.000000 0.694900 0.083333 Cr2O3 1 + O 0.694900 0.305100 0.083333 Cr2O3 1 + O 0.000000 0.305100 0.250000 Cr2O3 1 + O 0.694900 0.000000 0.250000 Cr2O3 1 + O 0.305100 0.694900 0.250000 Cr2O3 1 + O 0.305100 0.000000 0.416667 Cr2O3 1 + O 0.000000 0.694900 0.416667 Cr2O3 1 + O 0.694900 0.305100 0.416667 Cr2O3 1 + O 0.000000 0.305100 0.583333 Cr2O3 1 + O 0.694900 0.000000 0.583333 Cr2O3 1 + O 0.305100 0.694900 0.583333 Cr2O3 1 + O 0.305100 0.000000 0.750000 Cr2O3 1 + O 0.000000 0.694900 0.750000 Cr2O3 1 + O 0.694900 0.305100 0.750000 Cr2O3 1 + O 0.000000 0.305100 0.916667 Cr2O3 1 + O 0.694900 0.000000 0.916667 Cr2O3 1 + O 0.305100 0.694900 0.916667 Cr2O3 1 + &END COORD + &PRINT + &CELL + &END CELL + &KINDS + &END KINDS + &MOLECULES OFF + &END MOLECULES + &SYMMETRY + &END SYMMETRY + &END PRINT + &TOPOLOGY + CONNECTIVITY off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cs_geo_opt_lbfgs.inp b/tests/Fist/regtest-opt/cs_geo_opt_lbfgs.inp index 0e0c8770ee..7f09d7a177 100644 --- a/tests/Fist/regtest-opt/cs_geo_opt_lbfgs.inp +++ b/tests/Fist/regtest-opt/cs_geo_opt_lbfgs.inp @@ -1,186 +1,186 @@ &GLOBAL - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - PROJECT cs_geo_opt_lbfgs - RUN_TYPE geo_opt - WALLTIME 600 + FLUSH_SHOULD_FLUSH + PRINT_LEVEL low + PROJECT cs_geo_opt_lbfgs + RUN_TYPE geo_opt + WALLTIME 600 &END GLOBAL &MOTION - &GEO_OPT - OPTIMIZER LBFGS - MAX_ITER 200 - MAX_DR 0.001 - RMS_DR 0.0003 - MAX_FORCE 0.0001 - RMS_FORCE 0.00003 - &LBFGS - MAX_H_RANK 30 - &END LBFGS - &END GEO_OPT - &PRINT - &CELL off - &EACH - MD 1 - &END EACH - &END CELL - &RESTART off - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 10 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT + &GEO_OPT + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER LBFGS + RMS_DR 0.0003 + RMS_FORCE 0.00003 + &LBFGS + MAX_H_RANK 30 + &END LBFGS + &END GEO_OPT + &PRINT + &CELL off + &EACH + MD 1 + &END EACH + &END CELL + &RESTART off + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 10 + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES off + &EACH + MD 1 + &END EACH + &END VELOCITIES + &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM Cr - CHARGE +3.0 - &END CHARGE - &SHELL O - CORE_CHARGE +0.08 - SHELL_CHARGE -2.08 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 6.3 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &WILLIAMS - ATOMS O O - A [eV] 9547.96 - B [angstrom^-1] 1/0.21916 - C [eV*angstrom^6] 32.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS O Cr - A [eV] 1204.18 - B [angstrom^-1] 1/0.3165 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS Cr Cr - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 32 32 32 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM Cr + CHARGE +3.0 + &END CHARGE + &NONBONDED + &WILLIAMS + A [eV] 9547.96 + ATOMS O O + B [angstrom^-1] 1/0.21916 + C [eV*angstrom^6] 32.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 1204.18 + ATOMS O Cr + B [angstrom^-1] 1/0.3165 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS Cr Cr + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +0.08 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -2.08 + SPRING [eV*angstrom^-2] 6.3 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 32 32 32 + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO OFF + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM &PRINT - &FF_INFO OFF - SPLINE_DATA - SPLINE_INFO - &END FF_INFO + &FORCES off + &END FORCES + &GRID_INFORMATION + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + GEO_OPT 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + GEO_OPT 1 + &END EACH + &END STRESS_TENSOR &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 4.95100000 0.00000000 0.00000000 - B 2.47550000 4.28769177 0.00000000 - C 0.00000000 0.00000000 13.56560000 - &END CELL - &COORD - SCALED - Cr 0.000000 0.000000 0.152340 Cr2O3 1 - Cr 0.000000 0.000000 0.347660 Cr2O3 1 - Cr 0.000000 0.000000 0.652340 Cr2O3 1 - Cr 0.000000 0.000000 0.847660 Cr2O3 1 - Cr 0.333333 0.333333 0.014327 Cr2O3 1 - Cr 0.333333 0.333333 0.319007 Cr2O3 1 - Cr 0.333333 0.333333 0.514327 Cr2O3 1 - Cr 0.333333 0.333333 0.819007 Cr2O3 1 - Cr 0.666667 0.666667 0.180993 Cr2O3 1 - Cr 0.666667 0.666667 0.485673 Cr2O3 1 - Cr 0.666667 0.666667 0.680993 Cr2O3 1 - Cr 0.666667 0.666667 0.985673 Cr2O3 1 - O 0.305100 0.000000 0.083333 Cr2O3 1 - O 0.000000 0.694900 0.083333 Cr2O3 1 - O 0.694900 0.305100 0.083333 Cr2O3 1 - O 0.000000 0.305100 0.250000 Cr2O3 1 - O 0.694900 0.000000 0.250000 Cr2O3 1 - O 0.305100 0.694900 0.250000 Cr2O3 1 - O 0.305100 0.000000 0.416667 Cr2O3 1 - O 0.000000 0.694900 0.416667 Cr2O3 1 - O 0.694900 0.305100 0.416667 Cr2O3 1 - O 0.000000 0.305100 0.583333 Cr2O3 1 - O 0.694900 0.000000 0.583333 Cr2O3 1 - O 0.305100 0.694900 0.583333 Cr2O3 1 - O 0.305100 0.000000 0.750000 Cr2O3 1 - O 0.000000 0.694900 0.750000 Cr2O3 1 - O 0.694900 0.305100 0.750000 Cr2O3 1 - O 0.000000 0.305100 0.916667 Cr2O3 1 - O 0.694900 0.000000 0.916667 Cr2O3 1 - O 0.305100 0.694900 0.916667 Cr2O3 1 - &END COORD - &PRINT - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES OFF - &END MOLECULES - &SYMMETRY - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY off - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + A 4.95100000 0.00000000 0.00000000 + B 2.47550000 4.28769177 0.00000000 + C 0.00000000 0.00000000 13.56560000 + &END CELL + &COORD + SCALED + Cr 0.000000 0.000000 0.152340 Cr2O3 1 + Cr 0.000000 0.000000 0.347660 Cr2O3 1 + Cr 0.000000 0.000000 0.652340 Cr2O3 1 + Cr 0.000000 0.000000 0.847660 Cr2O3 1 + Cr 0.333333 0.333333 0.014327 Cr2O3 1 + Cr 0.333333 0.333333 0.319007 Cr2O3 1 + Cr 0.333333 0.333333 0.514327 Cr2O3 1 + Cr 0.333333 0.333333 0.819007 Cr2O3 1 + Cr 0.666667 0.666667 0.180993 Cr2O3 1 + Cr 0.666667 0.666667 0.485673 Cr2O3 1 + Cr 0.666667 0.666667 0.680993 Cr2O3 1 + Cr 0.666667 0.666667 0.985673 Cr2O3 1 + O 0.305100 0.000000 0.083333 Cr2O3 1 + O 0.000000 0.694900 0.083333 Cr2O3 1 + O 0.694900 0.305100 0.083333 Cr2O3 1 + O 0.000000 0.305100 0.250000 Cr2O3 1 + O 0.694900 0.000000 0.250000 Cr2O3 1 + O 0.305100 0.694900 0.250000 Cr2O3 1 + O 0.305100 0.000000 0.416667 Cr2O3 1 + O 0.000000 0.694900 0.416667 Cr2O3 1 + O 0.694900 0.305100 0.416667 Cr2O3 1 + O 0.000000 0.305100 0.583333 Cr2O3 1 + O 0.694900 0.000000 0.583333 Cr2O3 1 + O 0.305100 0.694900 0.583333 Cr2O3 1 + O 0.305100 0.000000 0.750000 Cr2O3 1 + O 0.000000 0.694900 0.750000 Cr2O3 1 + O 0.694900 0.305100 0.750000 Cr2O3 1 + O 0.000000 0.305100 0.916667 Cr2O3 1 + O 0.694900 0.000000 0.916667 Cr2O3 1 + O 0.305100 0.694900 0.916667 Cr2O3 1 + &END COORD + &PRINT + &CELL + &END CELL + &KINDS + &END KINDS + &MOLECULES OFF + &END MOLECULES + &SYMMETRY + &END SYMMETRY + &END PRINT + &TOPOLOGY + CONNECTIVITY off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/geo_opt_bfgs.inp b/tests/Fist/regtest-opt/geo_opt_bfgs.inp index 86dc599d66..5453382a1e 100644 --- a/tests/Fist/regtest-opt/geo_opt_bfgs.inp +++ b/tests/Fist/regtest-opt/geo_opt_bfgs.inp @@ -1,190 +1,190 @@ &GLOBAL - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - PROJECT geo_opt_bfgs - RUN_TYPE geo_opt - WALLTIME 600 + FLUSH_SHOULD_FLUSH + PRINT_LEVEL low + PROJECT geo_opt_bfgs + RUN_TYPE geo_opt + WALLTIME 600 &END GLOBAL &MOTION - &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 200 - MAX_DR 0.001 - RMS_DR 0.0003 - MAX_FORCE 0.0001 - RMS_FORCE 0.00003 - &BFGS - USE_MODEL_HESSIAN yes - &END BFGS - &END GEO_OPT - &PRINT - &CELL off - &EACH - MD 1 - &END EACH - &END CELL - &RESTART off - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 10 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY on - CHARGE_OCCUP - FORMAT pdb - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT + &GEO_OPT + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER BFGS + RMS_DR 0.0003 + RMS_FORCE 0.00003 + &BFGS + USE_MODEL_HESSIAN yes + &END BFGS + &END GEO_OPT + &PRINT + &CELL off + &EACH + MD 1 + &END EACH + &END CELL + &RESTART off + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 10 + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY on + CHARGE_OCCUP + FORMAT pdb + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES off + &EACH + MD 1 + &END EACH + &END VELOCITIES + &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM Cr - CHARGE +3.0 - &END CHARGE - &CHARGE - ATOM O - CHARGE -2.0 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 10.4 - &END BUCK4RANGES - &WILLIAMS - ATOMS O Cr - A [eV] 1204.18 - B [angstrom^-1] 1/0.3165 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS Cr Cr - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 32 32 32 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM Cr + CHARGE +3.0 + &END CHARGE + &CHARGE + ATOM O + CHARGE -2.0 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 11272.6 + ATOMS O O + B [angstrom^-1] 1/0.1363 + C [eV*angstrom^6] 134.0 + R1 [angstrom] 1.2 + R2 [angstrom] 2.1 + R3 [angstrom] 2.6 + RCUT [angstrom] 10.4 + &END BUCK4RANGES + &WILLIAMS + A [eV] 1204.18 + ATOMS O Cr + B [angstrom^-1] 1/0.3165 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS Cr Cr + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 32 32 32 + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO OFF + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM &PRINT - &FF_INFO OFF - SPLINE_DATA - SPLINE_INFO - &END FF_INFO + &FORCES off + &END FORCES + &GRID_INFORMATION + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + GEO_OPT 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + GEO_OPT 1 + &END EACH + &END STRESS_TENSOR &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 4.95100000 0.00000000 0.00000000 - B 2.47550000 4.28769177 0.00000000 - C 0.00000000 0.00000000 13.56560000 - &END CELL - &COORD - SCALED - Cr 0.000000 0.000000 0.152340 Cr2O3 1 - Cr 0.000000 0.000000 0.347660 Cr2O3 1 - Cr 0.000000 0.000000 0.652340 Cr2O3 1 - Cr 0.000000 0.000000 0.847660 Cr2O3 1 - Cr 0.333333 0.333333 0.014327 Cr2O3 1 - Cr 0.333333 0.333333 0.319007 Cr2O3 1 - Cr 0.333333 0.333333 0.514327 Cr2O3 1 - Cr 0.333333 0.333333 0.819007 Cr2O3 1 - Cr 0.666667 0.666667 0.180993 Cr2O3 1 - Cr 0.666667 0.666667 0.485673 Cr2O3 1 - Cr 0.666667 0.666667 0.680993 Cr2O3 1 - Cr 0.666667 0.666667 0.985673 Cr2O3 1 - O 0.305100 0.000000 0.083333 Cr2O3 1 - O 0.000000 0.694900 0.083333 Cr2O3 1 - O 0.694900 0.305100 0.083333 Cr2O3 1 - O 0.000000 0.305100 0.250000 Cr2O3 1 - O 0.694900 0.000000 0.250000 Cr2O3 1 - O 0.305100 0.694900 0.250000 Cr2O3 1 - O 0.305100 0.000000 0.416667 Cr2O3 1 - O 0.000000 0.694900 0.416667 Cr2O3 1 - O 0.694900 0.305100 0.416667 Cr2O3 1 - O 0.000000 0.305100 0.583333 Cr2O3 1 - O 0.694900 0.000000 0.583333 Cr2O3 1 - O 0.305100 0.694900 0.583333 Cr2O3 1 - O 0.305100 0.000000 0.750000 Cr2O3 1 - O 0.000000 0.694900 0.750000 Cr2O3 1 - O 0.694900 0.305100 0.750000 Cr2O3 1 - O 0.000000 0.305100 0.916667 Cr2O3 1 - O 0.694900 0.000000 0.916667 Cr2O3 1 - O 0.305100 0.694900 0.916667 Cr2O3 1 - &END COORD - &PRINT - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES OFF - &END MOLECULES - &SYMMETRY - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY off - &DUMP_PDB - &END DUMP_PDB - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + A 4.95100000 0.00000000 0.00000000 + B 2.47550000 4.28769177 0.00000000 + C 0.00000000 0.00000000 13.56560000 + &END CELL + &COORD + SCALED + Cr 0.000000 0.000000 0.152340 Cr2O3 1 + Cr 0.000000 0.000000 0.347660 Cr2O3 1 + Cr 0.000000 0.000000 0.652340 Cr2O3 1 + Cr 0.000000 0.000000 0.847660 Cr2O3 1 + Cr 0.333333 0.333333 0.014327 Cr2O3 1 + Cr 0.333333 0.333333 0.319007 Cr2O3 1 + Cr 0.333333 0.333333 0.514327 Cr2O3 1 + Cr 0.333333 0.333333 0.819007 Cr2O3 1 + Cr 0.666667 0.666667 0.180993 Cr2O3 1 + Cr 0.666667 0.666667 0.485673 Cr2O3 1 + Cr 0.666667 0.666667 0.680993 Cr2O3 1 + Cr 0.666667 0.666667 0.985673 Cr2O3 1 + O 0.305100 0.000000 0.083333 Cr2O3 1 + O 0.000000 0.694900 0.083333 Cr2O3 1 + O 0.694900 0.305100 0.083333 Cr2O3 1 + O 0.000000 0.305100 0.250000 Cr2O3 1 + O 0.694900 0.000000 0.250000 Cr2O3 1 + O 0.305100 0.694900 0.250000 Cr2O3 1 + O 0.305100 0.000000 0.416667 Cr2O3 1 + O 0.000000 0.694900 0.416667 Cr2O3 1 + O 0.694900 0.305100 0.416667 Cr2O3 1 + O 0.000000 0.305100 0.583333 Cr2O3 1 + O 0.694900 0.000000 0.583333 Cr2O3 1 + O 0.305100 0.694900 0.583333 Cr2O3 1 + O 0.305100 0.000000 0.750000 Cr2O3 1 + O 0.000000 0.694900 0.750000 Cr2O3 1 + O 0.694900 0.305100 0.750000 Cr2O3 1 + O 0.000000 0.305100 0.916667 Cr2O3 1 + O 0.694900 0.000000 0.916667 Cr2O3 1 + O 0.305100 0.694900 0.916667 Cr2O3 1 + &END COORD + &PRINT + &CELL + &END CELL + &KINDS + &END KINDS + &MOLECULES OFF + &END MOLECULES + &SYMMETRY + &END SYMMETRY + &END PRINT + &TOPOLOGY + CONNECTIVITY off + &DUMP_PDB + &END DUMP_PDB + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/geo_opt_cg_2pnt.inp b/tests/Fist/regtest-opt/geo_opt_cg_2pnt.inp index 77c7e0fad1..fd6e4a25d4 100644 --- a/tests/Fist/regtest-opt/geo_opt_cg_2pnt.inp +++ b/tests/Fist/regtest-opt/geo_opt_cg_2pnt.inp @@ -1,192 +1,192 @@ &GLOBAL - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - PROJECT geo_opt_cg_2pnt - RUN_TYPE geo_opt - WALLTIME 600 + FLUSH_SHOULD_FLUSH + PRINT_LEVEL low + PROJECT geo_opt_cg_2pnt + RUN_TYPE geo_opt + WALLTIME 600 &END GLOBAL &MOTION - &GEO_OPT - OPTIMIZER CG - MAX_ITER 200 - MAX_DR 0.001 - RMS_DR 0.0003 - MAX_FORCE 0.0001 - RMS_FORCE 0.00003 - &CG - &LINE_SEARCH - TYPE 2pnt - &2PNT - &END 2PNT - &END LINE_SEARCH - &END CG - &END GEO_OPT - &PRINT - &CELL off - &EACH - MD 1 - &END EACH - &END CELL - &RESTART off - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 10 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY on - CHARGE_BETA - FORMAT pdb - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT + &GEO_OPT + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER CG + RMS_DR 0.0003 + RMS_FORCE 0.00003 + &CG + &LINE_SEARCH + TYPE 2pnt + &2PNT + &END 2PNT + &END LINE_SEARCH + &END CG + &END GEO_OPT + &PRINT + &CELL off + &EACH + MD 1 + &END EACH + &END CELL + &RESTART off + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 10 + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY on + CHARGE_BETA + FORMAT pdb + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES off + &EACH + MD 1 + &END EACH + &END VELOCITIES + &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM Cr - CHARGE +3.0 - &END CHARGE - &CHARGE - ATOM O - CHARGE -2.0 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 10.4 - &END BUCK4RANGES - &WILLIAMS - ATOMS O Cr - A [eV] 1204.18 - B [angstrom^-1] 1/0.3165 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS Cr Cr - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 32 32 32 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM Cr + CHARGE +3.0 + &END CHARGE + &CHARGE + ATOM O + CHARGE -2.0 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 11272.6 + ATOMS O O + B [angstrom^-1] 1/0.1363 + C [eV*angstrom^6] 134.0 + R1 [angstrom] 1.2 + R2 [angstrom] 2.1 + R3 [angstrom] 2.6 + RCUT [angstrom] 10.4 + &END BUCK4RANGES + &WILLIAMS + A [eV] 1204.18 + ATOMS O Cr + B [angstrom^-1] 1/0.3165 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS Cr Cr + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 32 32 32 + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO OFF + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM &PRINT - &FF_INFO OFF - SPLINE_DATA - SPLINE_INFO - &END FF_INFO + &FORCES off + &END FORCES + &GRID_INFORMATION + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + GEO_OPT 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + GEO_OPT 1 + &END EACH + &END STRESS_TENSOR &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 4.95100000 0.00000000 0.00000000 - B 2.47550000 4.28769177 0.00000000 - C 0.00000000 0.00000000 13.56560000 - &END CELL - &COORD - SCALED - Cr 0.000000 0.000000 0.152340 Cr2O3 1 - Cr 0.000000 0.000000 0.347660 Cr2O3 1 - Cr 0.000000 0.000000 0.652340 Cr2O3 1 - Cr 0.000000 0.000000 0.847660 Cr2O3 1 - Cr 0.333333 0.333333 0.014327 Cr2O3 1 - Cr 0.333333 0.333333 0.319007 Cr2O3 1 - Cr 0.333333 0.333333 0.514327 Cr2O3 1 - Cr 0.333333 0.333333 0.819007 Cr2O3 1 - Cr 0.666667 0.666667 0.180993 Cr2O3 1 - Cr 0.666667 0.666667 0.485673 Cr2O3 1 - Cr 0.666667 0.666667 0.680993 Cr2O3 1 - Cr 0.666667 0.666667 0.985673 Cr2O3 1 - O 0.305100 0.000000 0.083333 Cr2O3 1 - O 0.000000 0.694900 0.083333 Cr2O3 1 - O 0.694900 0.305100 0.083333 Cr2O3 1 - O 0.000000 0.305100 0.250000 Cr2O3 1 - O 0.694900 0.000000 0.250000 Cr2O3 1 - O 0.305100 0.694900 0.250000 Cr2O3 1 - O 0.305100 0.000000 0.416667 Cr2O3 1 - O 0.000000 0.694900 0.416667 Cr2O3 1 - O 0.694900 0.305100 0.416667 Cr2O3 1 - O 0.000000 0.305100 0.583333 Cr2O3 1 - O 0.694900 0.000000 0.583333 Cr2O3 1 - O 0.305100 0.694900 0.583333 Cr2O3 1 - O 0.305100 0.000000 0.750000 Cr2O3 1 - O 0.000000 0.694900 0.750000 Cr2O3 1 - O 0.694900 0.305100 0.750000 Cr2O3 1 - O 0.000000 0.305100 0.916667 Cr2O3 1 - O 0.694900 0.000000 0.916667 Cr2O3 1 - O 0.305100 0.694900 0.916667 Cr2O3 1 - &END COORD - &PRINT - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES OFF - &END MOLECULES - &SYMMETRY - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY off - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + A 4.95100000 0.00000000 0.00000000 + B 2.47550000 4.28769177 0.00000000 + C 0.00000000 0.00000000 13.56560000 + &END CELL + &COORD + SCALED + Cr 0.000000 0.000000 0.152340 Cr2O3 1 + Cr 0.000000 0.000000 0.347660 Cr2O3 1 + Cr 0.000000 0.000000 0.652340 Cr2O3 1 + Cr 0.000000 0.000000 0.847660 Cr2O3 1 + Cr 0.333333 0.333333 0.014327 Cr2O3 1 + Cr 0.333333 0.333333 0.319007 Cr2O3 1 + Cr 0.333333 0.333333 0.514327 Cr2O3 1 + Cr 0.333333 0.333333 0.819007 Cr2O3 1 + Cr 0.666667 0.666667 0.180993 Cr2O3 1 + Cr 0.666667 0.666667 0.485673 Cr2O3 1 + Cr 0.666667 0.666667 0.680993 Cr2O3 1 + Cr 0.666667 0.666667 0.985673 Cr2O3 1 + O 0.305100 0.000000 0.083333 Cr2O3 1 + O 0.000000 0.694900 0.083333 Cr2O3 1 + O 0.694900 0.305100 0.083333 Cr2O3 1 + O 0.000000 0.305100 0.250000 Cr2O3 1 + O 0.694900 0.000000 0.250000 Cr2O3 1 + O 0.305100 0.694900 0.250000 Cr2O3 1 + O 0.305100 0.000000 0.416667 Cr2O3 1 + O 0.000000 0.694900 0.416667 Cr2O3 1 + O 0.694900 0.305100 0.416667 Cr2O3 1 + O 0.000000 0.305100 0.583333 Cr2O3 1 + O 0.694900 0.000000 0.583333 Cr2O3 1 + O 0.305100 0.694900 0.583333 Cr2O3 1 + O 0.305100 0.000000 0.750000 Cr2O3 1 + O 0.000000 0.694900 0.750000 Cr2O3 1 + O 0.694900 0.305100 0.750000 Cr2O3 1 + O 0.000000 0.305100 0.916667 Cr2O3 1 + O 0.694900 0.000000 0.916667 Cr2O3 1 + O 0.305100 0.694900 0.916667 Cr2O3 1 + &END COORD + &PRINT + &CELL + &END CELL + &KINDS + &END KINDS + &MOLECULES OFF + &END MOLECULES + &SYMMETRY + &END SYMMETRY + &END PRINT + &TOPOLOGY + CONNECTIVITY off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/geo_opt_cg_fit.inp b/tests/Fist/regtest-opt/geo_opt_cg_fit.inp index 74d14c2e26..a6b8a4eb26 100644 --- a/tests/Fist/regtest-opt/geo_opt_cg_fit.inp +++ b/tests/Fist/regtest-opt/geo_opt_cg_fit.inp @@ -1,188 +1,188 @@ &GLOBAL - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - PROJECT geo_opt_cg_fit - RUN_TYPE geo_opt - WALLTIME 600 + FLUSH_SHOULD_FLUSH + PRINT_LEVEL low + PROJECT geo_opt_cg_fit + RUN_TYPE geo_opt + WALLTIME 600 &END GLOBAL &MOTION - &GEO_OPT - OPTIMIZER CG - MAX_ITER 200 - MAX_DR 0.001 - RMS_DR 0.0003 - MAX_FORCE 0.0001 - RMS_FORCE 0.00003 - &CG - &LINE_SEARCH - TYPE fit - &END LINE_SEARCH - &END CG - &END GEO_OPT - &PRINT - &CELL off - &EACH - MD 1 - &END EACH - &END CELL - &RESTART off - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 10 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT + &GEO_OPT + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER CG + RMS_DR 0.0003 + RMS_FORCE 0.00003 + &CG + &LINE_SEARCH + TYPE fit + &END LINE_SEARCH + &END CG + &END GEO_OPT + &PRINT + &CELL off + &EACH + MD 1 + &END EACH + &END CELL + &RESTART off + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 10 + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES off + &EACH + MD 1 + &END EACH + &END VELOCITIES + &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM Cr - CHARGE +3.0 - &END CHARGE - &CHARGE - ATOM O - CHARGE -2.0 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 10.4 - &END BUCK4RANGES - &WILLIAMS - ATOMS O Cr - A [eV] 1204.18 - B [angstrom^-1] 1/0.3165 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS Cr Cr - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 32 32 32 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM Cr + CHARGE +3.0 + &END CHARGE + &CHARGE + ATOM O + CHARGE -2.0 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 11272.6 + ATOMS O O + B [angstrom^-1] 1/0.1363 + C [eV*angstrom^6] 134.0 + R1 [angstrom] 1.2 + R2 [angstrom] 2.1 + R3 [angstrom] 2.6 + RCUT [angstrom] 10.4 + &END BUCK4RANGES + &WILLIAMS + A [eV] 1204.18 + ATOMS O Cr + B [angstrom^-1] 1/0.3165 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS Cr Cr + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 32 32 32 + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO OFF + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM &PRINT - &FF_INFO OFF - SPLINE_DATA - SPLINE_INFO - &END FF_INFO + &FORCES off + &END FORCES + &GRID_INFORMATION + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + GEO_OPT 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + GEO_OPT 1 + &END EACH + &END STRESS_TENSOR &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 4.95100000 0.00000000 0.00000000 - B 2.47550000 4.28769177 0.00000000 - C 0.00000000 0.00000000 13.56560000 - &END CELL - &COORD - SCALED - Cr 0.000000 0.000000 0.152340 Cr2O3 1 - Cr 0.000000 0.000000 0.347660 Cr2O3 1 - Cr 0.000000 0.000000 0.652340 Cr2O3 1 - Cr 0.000000 0.000000 0.847660 Cr2O3 1 - Cr 0.333333 0.333333 0.014327 Cr2O3 1 - Cr 0.333333 0.333333 0.319007 Cr2O3 1 - Cr 0.333333 0.333333 0.514327 Cr2O3 1 - Cr 0.333333 0.333333 0.819007 Cr2O3 1 - Cr 0.666667 0.666667 0.180993 Cr2O3 1 - Cr 0.666667 0.666667 0.485673 Cr2O3 1 - Cr 0.666667 0.666667 0.680993 Cr2O3 1 - Cr 0.666667 0.666667 0.985673 Cr2O3 1 - O 0.305100 0.000000 0.083333 Cr2O3 1 - O 0.000000 0.694900 0.083333 Cr2O3 1 - O 0.694900 0.305100 0.083333 Cr2O3 1 - O 0.000000 0.305100 0.250000 Cr2O3 1 - O 0.694900 0.000000 0.250000 Cr2O3 1 - O 0.305100 0.694900 0.250000 Cr2O3 1 - O 0.305100 0.000000 0.416667 Cr2O3 1 - O 0.000000 0.694900 0.416667 Cr2O3 1 - O 0.694900 0.305100 0.416667 Cr2O3 1 - O 0.000000 0.305100 0.583333 Cr2O3 1 - O 0.694900 0.000000 0.583333 Cr2O3 1 - O 0.305100 0.694900 0.583333 Cr2O3 1 - O 0.305100 0.000000 0.750000 Cr2O3 1 - O 0.000000 0.694900 0.750000 Cr2O3 1 - O 0.694900 0.305100 0.750000 Cr2O3 1 - O 0.000000 0.305100 0.916667 Cr2O3 1 - O 0.694900 0.000000 0.916667 Cr2O3 1 - O 0.305100 0.694900 0.916667 Cr2O3 1 - &END COORD - &PRINT - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES OFF - &END MOLECULES - &SYMMETRY - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY off - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + A 4.95100000 0.00000000 0.00000000 + B 2.47550000 4.28769177 0.00000000 + C 0.00000000 0.00000000 13.56560000 + &END CELL + &COORD + SCALED + Cr 0.000000 0.000000 0.152340 Cr2O3 1 + Cr 0.000000 0.000000 0.347660 Cr2O3 1 + Cr 0.000000 0.000000 0.652340 Cr2O3 1 + Cr 0.000000 0.000000 0.847660 Cr2O3 1 + Cr 0.333333 0.333333 0.014327 Cr2O3 1 + Cr 0.333333 0.333333 0.319007 Cr2O3 1 + Cr 0.333333 0.333333 0.514327 Cr2O3 1 + Cr 0.333333 0.333333 0.819007 Cr2O3 1 + Cr 0.666667 0.666667 0.180993 Cr2O3 1 + Cr 0.666667 0.666667 0.485673 Cr2O3 1 + Cr 0.666667 0.666667 0.680993 Cr2O3 1 + Cr 0.666667 0.666667 0.985673 Cr2O3 1 + O 0.305100 0.000000 0.083333 Cr2O3 1 + O 0.000000 0.694900 0.083333 Cr2O3 1 + O 0.694900 0.305100 0.083333 Cr2O3 1 + O 0.000000 0.305100 0.250000 Cr2O3 1 + O 0.694900 0.000000 0.250000 Cr2O3 1 + O 0.305100 0.694900 0.250000 Cr2O3 1 + O 0.305100 0.000000 0.416667 Cr2O3 1 + O 0.000000 0.694900 0.416667 Cr2O3 1 + O 0.694900 0.305100 0.416667 Cr2O3 1 + O 0.000000 0.305100 0.583333 Cr2O3 1 + O 0.694900 0.000000 0.583333 Cr2O3 1 + O 0.305100 0.694900 0.583333 Cr2O3 1 + O 0.305100 0.000000 0.750000 Cr2O3 1 + O 0.000000 0.694900 0.750000 Cr2O3 1 + O 0.694900 0.305100 0.750000 Cr2O3 1 + O 0.000000 0.305100 0.916667 Cr2O3 1 + O 0.694900 0.000000 0.916667 Cr2O3 1 + O 0.305100 0.694900 0.916667 Cr2O3 1 + &END COORD + &PRINT + &CELL + &END CELL + &KINDS + &END KINDS + &MOLECULES OFF + &END MOLECULES + &SYMMETRY + &END SYMMETRY + &END PRINT + &TOPOLOGY + CONNECTIVITY off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/geo_opt_cg_gold.inp b/tests/Fist/regtest-opt/geo_opt_cg_gold.inp index dfe95a5dec..d6eebc03df 100644 --- a/tests/Fist/regtest-opt/geo_opt_cg_gold.inp +++ b/tests/Fist/regtest-opt/geo_opt_cg_gold.inp @@ -1,188 +1,188 @@ &GLOBAL - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - PROJECT geo_opt_cg_gold - RUN_TYPE geo_opt - WALLTIME 600 + FLUSH_SHOULD_FLUSH + PRINT_LEVEL low + PROJECT geo_opt_cg_gold + RUN_TYPE geo_opt + WALLTIME 600 &END GLOBAL &MOTION - &GEO_OPT - OPTIMIZER CG - MAX_ITER 200 - MAX_DR 0.001 - RMS_DR 0.0003 - MAX_FORCE 0.0001 - RMS_FORCE 0.00003 - &CG - &LINE_SEARCH - TYPE gold - &END LINE_SEARCH - &END CG - &END GEO_OPT - &PRINT - &CELL off - &EACH - MD 1 - &END EACH - &END CELL - &RESTART off - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 10 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT + &GEO_OPT + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER CG + RMS_DR 0.0003 + RMS_FORCE 0.00003 + &CG + &LINE_SEARCH + TYPE gold + &END LINE_SEARCH + &END CG + &END GEO_OPT + &PRINT + &CELL off + &EACH + MD 1 + &END EACH + &END CELL + &RESTART off + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 10 + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES off + &EACH + MD 1 + &END EACH + &END VELOCITIES + &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM Cr - CHARGE +3.0 - &END CHARGE - &CHARGE - ATOM O - CHARGE -2.0 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 10.4 - &END BUCK4RANGES - &WILLIAMS - ATOMS O Cr - A [eV] 1204.18 - B [angstrom^-1] 1/0.3165 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS Cr Cr - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 32 32 32 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM Cr + CHARGE +3.0 + &END CHARGE + &CHARGE + ATOM O + CHARGE -2.0 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 11272.6 + ATOMS O O + B [angstrom^-1] 1/0.1363 + C [eV*angstrom^6] 134.0 + R1 [angstrom] 1.2 + R2 [angstrom] 2.1 + R3 [angstrom] 2.6 + RCUT [angstrom] 10.4 + &END BUCK4RANGES + &WILLIAMS + A [eV] 1204.18 + ATOMS O Cr + B [angstrom^-1] 1/0.3165 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS Cr Cr + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 32 32 32 + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO OFF + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM &PRINT - &FF_INFO OFF - SPLINE_DATA - SPLINE_INFO - &END FF_INFO + &FORCES off + &END FORCES + &GRID_INFORMATION + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + GEO_OPT 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + GEO_OPT 1 + &END EACH + &END STRESS_TENSOR &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 4.95100000 0.00000000 0.00000000 - B 2.47550000 4.28769177 0.00000000 - C 0.00000000 0.00000000 13.56560000 - &END CELL - &COORD - SCALED - Cr 0.000000 0.000000 0.152340 Cr2O3 1 - Cr 0.000000 0.000000 0.347660 Cr2O3 1 - Cr 0.000000 0.000000 0.652340 Cr2O3 1 - Cr 0.000000 0.000000 0.847660 Cr2O3 1 - Cr 0.333333 0.333333 0.014327 Cr2O3 1 - Cr 0.333333 0.333333 0.319007 Cr2O3 1 - Cr 0.333333 0.333333 0.514327 Cr2O3 1 - Cr 0.333333 0.333333 0.819007 Cr2O3 1 - Cr 0.666667 0.666667 0.180993 Cr2O3 1 - Cr 0.666667 0.666667 0.485673 Cr2O3 1 - Cr 0.666667 0.666667 0.680993 Cr2O3 1 - Cr 0.666667 0.666667 0.985673 Cr2O3 1 - O 0.305100 0.000000 0.083333 Cr2O3 1 - O 0.000000 0.694900 0.083333 Cr2O3 1 - O 0.694900 0.305100 0.083333 Cr2O3 1 - O 0.000000 0.305100 0.250000 Cr2O3 1 - O 0.694900 0.000000 0.250000 Cr2O3 1 - O 0.305100 0.694900 0.250000 Cr2O3 1 - O 0.305100 0.000000 0.416667 Cr2O3 1 - O 0.000000 0.694900 0.416667 Cr2O3 1 - O 0.694900 0.305100 0.416667 Cr2O3 1 - O 0.000000 0.305100 0.583333 Cr2O3 1 - O 0.694900 0.000000 0.583333 Cr2O3 1 - O 0.305100 0.694900 0.583333 Cr2O3 1 - O 0.305100 0.000000 0.750000 Cr2O3 1 - O 0.000000 0.694900 0.750000 Cr2O3 1 - O 0.694900 0.305100 0.750000 Cr2O3 1 - O 0.000000 0.305100 0.916667 Cr2O3 1 - O 0.694900 0.000000 0.916667 Cr2O3 1 - O 0.305100 0.694900 0.916667 Cr2O3 1 - &END COORD - &PRINT - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES OFF - &END MOLECULES - &SYMMETRY - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY off - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + A 4.95100000 0.00000000 0.00000000 + B 2.47550000 4.28769177 0.00000000 + C 0.00000000 0.00000000 13.56560000 + &END CELL + &COORD + SCALED + Cr 0.000000 0.000000 0.152340 Cr2O3 1 + Cr 0.000000 0.000000 0.347660 Cr2O3 1 + Cr 0.000000 0.000000 0.652340 Cr2O3 1 + Cr 0.000000 0.000000 0.847660 Cr2O3 1 + Cr 0.333333 0.333333 0.014327 Cr2O3 1 + Cr 0.333333 0.333333 0.319007 Cr2O3 1 + Cr 0.333333 0.333333 0.514327 Cr2O3 1 + Cr 0.333333 0.333333 0.819007 Cr2O3 1 + Cr 0.666667 0.666667 0.180993 Cr2O3 1 + Cr 0.666667 0.666667 0.485673 Cr2O3 1 + Cr 0.666667 0.666667 0.680993 Cr2O3 1 + Cr 0.666667 0.666667 0.985673 Cr2O3 1 + O 0.305100 0.000000 0.083333 Cr2O3 1 + O 0.000000 0.694900 0.083333 Cr2O3 1 + O 0.694900 0.305100 0.083333 Cr2O3 1 + O 0.000000 0.305100 0.250000 Cr2O3 1 + O 0.694900 0.000000 0.250000 Cr2O3 1 + O 0.305100 0.694900 0.250000 Cr2O3 1 + O 0.305100 0.000000 0.416667 Cr2O3 1 + O 0.000000 0.694900 0.416667 Cr2O3 1 + O 0.694900 0.305100 0.416667 Cr2O3 1 + O 0.000000 0.305100 0.583333 Cr2O3 1 + O 0.694900 0.000000 0.583333 Cr2O3 1 + O 0.305100 0.694900 0.583333 Cr2O3 1 + O 0.305100 0.000000 0.750000 Cr2O3 1 + O 0.000000 0.694900 0.750000 Cr2O3 1 + O 0.694900 0.305100 0.750000 Cr2O3 1 + O 0.000000 0.305100 0.916667 Cr2O3 1 + O 0.694900 0.000000 0.916667 Cr2O3 1 + O 0.305100 0.694900 0.916667 Cr2O3 1 + &END COORD + &PRINT + &CELL + &END CELL + &KINDS + &END KINDS + &MOLECULES OFF + &END MOLECULES + &SYMMETRY + &END SYMMETRY + &END PRINT + &TOPOLOGY + CONNECTIVITY off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/geo_opt_lbfgs.inp b/tests/Fist/regtest-opt/geo_opt_lbfgs.inp index fb5d7cdca8..16d095abb9 100644 --- a/tests/Fist/regtest-opt/geo_opt_lbfgs.inp +++ b/tests/Fist/regtest-opt/geo_opt_lbfgs.inp @@ -1,188 +1,188 @@ &GLOBAL - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - PROJECT geo_opt_lbfgs - RUN_TYPE geo_opt - WALLTIME 600 + FLUSH_SHOULD_FLUSH + PRINT_LEVEL low + PROJECT geo_opt_lbfgs + RUN_TYPE geo_opt + WALLTIME 600 &END GLOBAL &MOTION - &GEO_OPT - OPTIMIZER LBFGS - MAX_ITER 200 - MAX_DR 0.001 - RMS_DR 0.0003 - MAX_FORCE 0.0001 - RMS_FORCE 0.00003 - &LBFGS - MAX_H_RANK 30 - &END LBFGS - &END GEO_OPT - &PRINT - &CELL off - &EACH - MD 1 - &END EACH - &END CELL - &RESTART off - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 10 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY on - CHARGE_EXTENDED - FORMAT PDB - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT + &GEO_OPT + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER LBFGS + RMS_DR 0.0003 + RMS_FORCE 0.00003 + &LBFGS + MAX_H_RANK 30 + &END LBFGS + &END GEO_OPT + &PRINT + &CELL off + &EACH + MD 1 + &END EACH + &END CELL + &RESTART off + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 10 + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY on + CHARGE_EXTENDED + FORMAT PDB + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES off + &EACH + MD 1 + &END EACH + &END VELOCITIES + &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM Cr - CHARGE +3.0 - &END CHARGE - &CHARGE - ATOM O - CHARGE -2.0 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 10.4 - &END BUCK4RANGES - &WILLIAMS - ATOMS O Cr - A [eV] 1204.18 - B [angstrom^-1] 1/0.3165 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS Cr Cr - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 32 32 32 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM Cr + CHARGE +3.0 + &END CHARGE + &CHARGE + ATOM O + CHARGE -2.0 + &END CHARGE + &NONBONDED + &BUCK4RANGES + A [eV] 11272.6 + ATOMS O O + B [angstrom^-1] 1/0.1363 + C [eV*angstrom^6] 134.0 + R1 [angstrom] 1.2 + R2 [angstrom] 2.1 + R3 [angstrom] 2.6 + RCUT [angstrom] 10.4 + &END BUCK4RANGES + &WILLIAMS + A [eV] 1204.18 + ATOMS O Cr + B [angstrom^-1] 1/0.3165 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS Cr Cr + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 32 32 32 + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO OFF + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM &PRINT - &FF_INFO OFF - SPLINE_DATA - SPLINE_INFO - &END FF_INFO + &FORCES off + &END FORCES + &GRID_INFORMATION + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + GEO_OPT 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + GEO_OPT 1 + &END EACH + &END STRESS_TENSOR &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 4.95100000 0.00000000 0.00000000 - B 2.47550000 4.28769177 0.00000000 - C 0.00000000 0.00000000 13.56560000 - &END CELL - &COORD - SCALED - Cr 0.000000 0.000000 0.152340 Cr2O3 1 - Cr 0.000000 0.000000 0.347660 Cr2O3 1 - Cr 0.000000 0.000000 0.652340 Cr2O3 1 - Cr 0.000000 0.000000 0.847660 Cr2O3 1 - Cr 0.333333 0.333333 0.014327 Cr2O3 1 - Cr 0.333333 0.333333 0.319007 Cr2O3 1 - Cr 0.333333 0.333333 0.514327 Cr2O3 1 - Cr 0.333333 0.333333 0.819007 Cr2O3 1 - Cr 0.666667 0.666667 0.180993 Cr2O3 1 - Cr 0.666667 0.666667 0.485673 Cr2O3 1 - Cr 0.666667 0.666667 0.680993 Cr2O3 1 - Cr 0.666667 0.666667 0.985673 Cr2O3 1 - O 0.305100 0.000000 0.083333 Cr2O3 1 - O 0.000000 0.694900 0.083333 Cr2O3 1 - O 0.694900 0.305100 0.083333 Cr2O3 1 - O 0.000000 0.305100 0.250000 Cr2O3 1 - O 0.694900 0.000000 0.250000 Cr2O3 1 - O 0.305100 0.694900 0.250000 Cr2O3 1 - O 0.305100 0.000000 0.416667 Cr2O3 1 - O 0.000000 0.694900 0.416667 Cr2O3 1 - O 0.694900 0.305100 0.416667 Cr2O3 1 - O 0.000000 0.305100 0.583333 Cr2O3 1 - O 0.694900 0.000000 0.583333 Cr2O3 1 - O 0.305100 0.694900 0.583333 Cr2O3 1 - O 0.305100 0.000000 0.750000 Cr2O3 1 - O 0.000000 0.694900 0.750000 Cr2O3 1 - O 0.694900 0.305100 0.750000 Cr2O3 1 - O 0.000000 0.305100 0.916667 Cr2O3 1 - O 0.694900 0.000000 0.916667 Cr2O3 1 - O 0.305100 0.694900 0.916667 Cr2O3 1 - &END COORD - &PRINT - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES OFF - &END MOLECULES - &SYMMETRY - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY off - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + A 4.95100000 0.00000000 0.00000000 + B 2.47550000 4.28769177 0.00000000 + C 0.00000000 0.00000000 13.56560000 + &END CELL + &COORD + SCALED + Cr 0.000000 0.000000 0.152340 Cr2O3 1 + Cr 0.000000 0.000000 0.347660 Cr2O3 1 + Cr 0.000000 0.000000 0.652340 Cr2O3 1 + Cr 0.000000 0.000000 0.847660 Cr2O3 1 + Cr 0.333333 0.333333 0.014327 Cr2O3 1 + Cr 0.333333 0.333333 0.319007 Cr2O3 1 + Cr 0.333333 0.333333 0.514327 Cr2O3 1 + Cr 0.333333 0.333333 0.819007 Cr2O3 1 + Cr 0.666667 0.666667 0.180993 Cr2O3 1 + Cr 0.666667 0.666667 0.485673 Cr2O3 1 + Cr 0.666667 0.666667 0.680993 Cr2O3 1 + Cr 0.666667 0.666667 0.985673 Cr2O3 1 + O 0.305100 0.000000 0.083333 Cr2O3 1 + O 0.000000 0.694900 0.083333 Cr2O3 1 + O 0.694900 0.305100 0.083333 Cr2O3 1 + O 0.000000 0.305100 0.250000 Cr2O3 1 + O 0.694900 0.000000 0.250000 Cr2O3 1 + O 0.305100 0.694900 0.250000 Cr2O3 1 + O 0.305100 0.000000 0.416667 Cr2O3 1 + O 0.000000 0.694900 0.416667 Cr2O3 1 + O 0.694900 0.305100 0.416667 Cr2O3 1 + O 0.000000 0.305100 0.583333 Cr2O3 1 + O 0.694900 0.000000 0.583333 Cr2O3 1 + O 0.305100 0.694900 0.583333 Cr2O3 1 + O 0.305100 0.000000 0.750000 Cr2O3 1 + O 0.000000 0.694900 0.750000 Cr2O3 1 + O 0.694900 0.305100 0.750000 Cr2O3 1 + O 0.000000 0.305100 0.916667 Cr2O3 1 + O 0.694900 0.000000 0.916667 Cr2O3 1 + O 0.305100 0.694900 0.916667 Cr2O3 1 + &END COORD + &PRINT + &CELL + &END CELL + &KINDS + &END KINDS + &MOLECULES OFF + &END MOLECULES + &SYMMETRY + &END SYMMETRY + &END PRINT + &TOPOLOGY + CONNECTIVITY off + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/mc_cs_geo_opt_lbfgs.inp b/tests/Fist/regtest-opt/mc_cs_geo_opt_lbfgs.inp index 4d52e76ec3..05ff3aa0e4 100644 --- a/tests/Fist/regtest-opt/mc_cs_geo_opt_lbfgs.inp +++ b/tests/Fist/regtest-opt/mc_cs_geo_opt_lbfgs.inp @@ -1,207 +1,206 @@ @SET na 2 @SET nb 2 @SET nc 1 - &GLOBAL - FLUSH_SHOULD_FLUSH - PRINT_LEVEL medium - PROJECT mc_cs_geo_opt_lbfgs - RUN_TYPE geo_opt - WALLTIME 600 + FLUSH_SHOULD_FLUSH + PRINT_LEVEL medium + PROJECT mc_cs_geo_opt_lbfgs + RUN_TYPE geo_opt + WALLTIME 600 &END GLOBAL &MOTION - &GEO_OPT - OPTIMIZER LBFGS - MAX_ITER 200 - MAX_DR 0.001 - RMS_DR 0.0003 - MAX_FORCE 0.0001 - RMS_FORCE 0.00003 - &LBFGS - MAX_H_RANK 30 - &END LBFGS - &END GEO_OPT - &PRINT - &CELL off - &EACH - MD 1 - &END EACH - &END CELL - &RESTART off - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 10 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS - &EACH - MD 1 - &END EACH - &END STRESS - &TRAJECTORY on - CHARGE_OCCUP - FORMAT pdb - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT + &GEO_OPT + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER LBFGS + RMS_DR 0.0003 + RMS_FORCE 0.00003 + &LBFGS + MAX_H_RANK 30 + &END LBFGS + &END GEO_OPT + &PRINT + &CELL off + &EACH + MD 1 + &END EACH + &END CELL + &RESTART off + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 10 + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY on + CHARGE_OCCUP + FORMAT pdb + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES off + &EACH + MD 1 + &END EACH + &END VELOCITIES + &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM Cr - CHARGE +3.0 - &END CHARGE - &SHELL O - CORE_CHARGE +0.08 - SHELL_CHARGE -2.08 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 6.3 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &WILLIAMS - ATOMS O O - A [eV] 9547.96 - B [angstrom^-1] 1/0.21916 - C [eV*angstrom^6] 32.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS O Cr - A [eV] 1204.18 - B [angstrom^-1] 1/0.3165 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS Cr Cr - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX ${na}*8 ${nb}*8 ${nc}*16 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM Cr + CHARGE +3.0 + &END CHARGE + &NONBONDED + &WILLIAMS + A [eV] 9547.96 + ATOMS O O + B [angstrom^-1] 1/0.21916 + C [eV*angstrom^6] 32.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 1204.18 + ATOMS O Cr + B [angstrom^-1] 1/0.3165 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS Cr Cr + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +0.08 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -2.08 + SPRING [eV*angstrom^-2] 6.3 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX ${na}*8 ${nb}*8 ${nc}*16 + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO OFF + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM &PRINT - &FF_INFO OFF - SPLINE_DATA - SPLINE_INFO - &END FF_INFO + &FORCES off + &END FORCES + &GRID_INFORMATION + &END GRID_INFORMATION + &PROGRAM_RUN_INFO + &EACH + GEO_OPT 1 + &END EACH + &END PROGRAM_RUN_INFO + &STRESS_TENSOR + &EACH + GEO_OPT 1 + &END EACH + &END STRESS_TENSOR &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &PROPERTIES - &ATOMIC - ENERGY on - PRESSURE off - &END ATOMIC - &END PROPERTIES - &SUBSYS - &CELL - # Use some weird constructs to test the parser - A 0.5*4.95100000*2 0.00000000 0.00000000 - B .25*2.47550000*4 4.28769177 0.00000000 - C 0.00000000 0.00000000 -13.56560000*-.1e1/2*2.d0 - MULTIPLE_UNIT_CELL -1*${na}*-1*+1 ${nb} ${nc} - &END CELL - &COORD - SCALED - Cr 0*1/3 0/3 0.152340 Cr2O3 1 - Cr 0*1/3 0/3 0.347660 Cr2O3 1 - Cr 0*1/3 0/3 0.652340 Cr2O3 1 - Cr 0*1/3 0/3 0.847660 Cr2O3 1 - Cr 1*1/3 1/3 0.014327 Cr2O3 1 - Cr 1*1/3 1/3 0.319007 Cr2O3 1 - Cr 1*1/3 1/3 0.514327 Cr2O3 1 - Cr 1*1/3 1/3 0.819007 Cr2O3 1 - Cr 2*1/3 2/3 0.180993 Cr2O3 1 - Cr 2*1/3 2/3 0.485673 Cr2O3 1 - Cr 2*1/3 2/3 0.680993 Cr2O3 1 - Cr 2*1/3 2/3 0.985673 Cr2O3 1 - O 0.305100 0 1/12 Cr2O3 1 - O 0 0.694900 1/12 Cr2O3 1 - O 0.694900 0.305100 1/12 Cr2O3 1 - O 0 0.305100 3/12 Cr2O3 1 - O 0.694900 0 3/12 Cr2O3 1 - O 0.305100 0.694900 3/12 Cr2O3 1 - O 0.305100 0 5/12 Cr2O3 1 - O 0 0.694900 5/12 Cr2O3 1 - O 0.694900 0.305100 5/12 Cr2O3 1 - O 0 0.305100 7/12 Cr2O3 1 - O 0.694900 0 7/12 Cr2O3 1 - O 0.305100 0.694900 7/12 Cr2O3 1 - O 0.305100 0 9/12 Cr2O3 1 - O 0 0.694900 9/12 Cr2O3 1 - O 0.694900 0.305100 9/12 Cr2O3 1 - O 0 0.305100 11/12 Cr2O3 1 - O 0.694900 0 11/12 Cr2O3 1 - O 0.305100 0.694900 11/12 Cr2O3 1 - &END COORD - &PRINT - &ATOMIC_COORDINATES - &END ATOMIC_COORDINATES - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES off - &END MOLECULES - &SYMMETRY - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY user - DISABLE_EXCLUSION_LISTS - MULTIPLE_UNIT_CELL ${na} ${nb} ${nc} - PARA_RES off - &DUMP_PDB - &END DUMP_PDB - &END TOPOLOGY - &END SUBSYS + &PROPERTIES + &ATOMIC + ENERGY on + PRESSURE off + &END ATOMIC + &END PROPERTIES + &SUBSYS + &CELL + # Use some weird constructs to test the parser + A 0.5*4.95100000*2 0.00000000 0.00000000 + B .25*2.47550000*4 4.28769177 0.00000000 + C 0.00000000 0.00000000 -13.56560000*-.1e1/2*2.d0 + MULTIPLE_UNIT_CELL -1*${na}*-1*+1 ${nb} ${nc} + &END CELL + &COORD + SCALED + Cr 0*1/3 0/3 0.152340 Cr2O3 1 + Cr 0*1/3 0/3 0.347660 Cr2O3 1 + Cr 0*1/3 0/3 0.652340 Cr2O3 1 + Cr 0*1/3 0/3 0.847660 Cr2O3 1 + Cr 1*1/3 1/3 0.014327 Cr2O3 1 + Cr 1*1/3 1/3 0.319007 Cr2O3 1 + Cr 1*1/3 1/3 0.514327 Cr2O3 1 + Cr 1*1/3 1/3 0.819007 Cr2O3 1 + Cr 2*1/3 2/3 0.180993 Cr2O3 1 + Cr 2*1/3 2/3 0.485673 Cr2O3 1 + Cr 2*1/3 2/3 0.680993 Cr2O3 1 + Cr 2*1/3 2/3 0.985673 Cr2O3 1 + O 0.305100 0 1/12 Cr2O3 1 + O 0 0.694900 1/12 Cr2O3 1 + O 0.694900 0.305100 1/12 Cr2O3 1 + O 0 0.305100 3/12 Cr2O3 1 + O 0.694900 0 3/12 Cr2O3 1 + O 0.305100 0.694900 3/12 Cr2O3 1 + O 0.305100 0 5/12 Cr2O3 1 + O 0 0.694900 5/12 Cr2O3 1 + O 0.694900 0.305100 5/12 Cr2O3 1 + O 0 0.305100 7/12 Cr2O3 1 + O 0.694900 0 7/12 Cr2O3 1 + O 0.305100 0.694900 7/12 Cr2O3 1 + O 0.305100 0 9/12 Cr2O3 1 + O 0 0.694900 9/12 Cr2O3 1 + O 0.694900 0.305100 9/12 Cr2O3 1 + O 0 0.305100 11/12 Cr2O3 1 + O 0.694900 0 11/12 Cr2O3 1 + O 0.305100 0.694900 11/12 Cr2O3 1 + &END COORD + &PRINT + &ATOMIC_COORDINATES + &END ATOMIC_COORDINATES + &CELL + &END CELL + &KINDS + &END KINDS + &MOLECULES off + &END MOLECULES + &SYMMETRY + &END SYMMETRY + &END PRINT + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + MULTIPLE_UNIT_CELL ${na} ${nb} ${nc} + PARA_RES off + &DUMP_PDB + &END DUMP_PDB + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-plumed2/water.inp b/tests/Fist/regtest-plumed2/water.inp index 24937cfbf1..0bb0b89e75 100644 --- a/tests/Fist/regtest-plumed2/water.inp +++ b/tests/Fist/regtest-plumed2/water.inp @@ -1,101 +1,97 @@ &GLOBAL - PROJECT water - RUN_TYPE md + PROJECT water + RUN_TYPE md &END GLOBAL &MOTION - &FREE_ENERGY - &METADYN - USE_PLUMED .TRUE. - PLUMED_INPUT_FILE ./water.plumedinp - &END METADYN - &END FREE_ENERGY - - &MD - ENSEMBLE NVT - STEPS 5 - TIMESTEP 2.5 - TEMPERATURE 298 - - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &END MD + &FREE_ENERGY + &METADYN + PLUMED_INPUT_FILE ./water.plumedinp + USE_PLUMED .TRUE. + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVT + STEPS 5 + TEMPERATURE 298 + TIMESTEP 2.5 + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 3 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD &END MOTION &FORCE_EVAL - METHOD FIST - - &MM - &FORCEFIELD - &BEND - ATOMS H O H - K 0. - THETA0 1.8 - &END BEND - &BOND - ATOMS O H - K 0. - R0 1.8 - &END BOND - &CHARGE - ATOM O - CHARGE -0.8476 - &END CHARGE - &CHARGE - ATOM H - CHARGE 0.4238 - &END CHARGE - &NONBONDED - &LENNARD-JONES - atoms O O - EPSILON 78.198 - SIGMA 3.166 - RCUT 11.4 - &END LENNARD-JONES - &LENNARD-JONES - atoms O H - EPSILON 0.0 - SIGMA 3.6705 - RCUT 11.4 - &END LENNARD-JONES - &LENNARD-JONES - atoms H H - EPSILON 0.0 - SIGMA 3.30523 - RCUT 11.4 - &END LENNARD-JONES - &END NONBONDED - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE ewald - ALPHA .44 - GMAX 21 - &END EWALD - &END POISSON - &END MM - - &SUBSYS - &CELL - ABC 24.955 24.955 24.955 - &END CELL - &COORD - O 22.9836691917178939 6.93183557997552668 0.754607553842305823 H2O - H 23.1493887587765457 6.38145839360815526 1.57291188465716791 H2O - H 23.8522379765498265 7.11351376960166615 0.293542155628028989 H2O - O 9.55748115579216773 10.1625527712466361 -12.8321807856825103 H2O - H 9.48825863164111638 10.8031673228011336 -13.5969168437373611 H2O - H 8.66207900403075648 9.75244702889359871 -12.6587787478834102 H2O - O 19.8436465738885985 10.0378451904347870 9.93036518412813862 H2O - H 19.1357369126550836 9.37699136789161081 9.68109397285001450 H2O - H 19.9908902622388958 10.0115791753817565 10.9191166153261410 H2O - &END COORD - &END SUBSYS + METHOD FIST + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS O O + EPSILON 78.198 + RCUT 11.4 + SIGMA 3.166 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS O H + EPSILON 0.0 + RCUT 11.4 + SIGMA 3.6705 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS H H + EPSILON 0.0 + RCUT 11.4 + SIGMA 3.30523 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON + &EWALD + ALPHA .44 + EWALD_TYPE ewald + GMAX 21 + &END EWALD + &END POISSON + &END MM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + &END CELL + &COORD + O 22.9836691917178939 6.93183557997552668 0.754607553842305823 H2O + H 23.1493887587765457 6.38145839360815526 1.57291188465716791 H2O + H 23.8522379765498265 7.11351376960166615 0.293542155628028989 H2O + O 9.55748115579216773 10.1625527712466361 -12.8321807856825103 H2O + H 9.48825863164111638 10.8031673228011336 -13.5969168437373611 H2O + H 8.66207900403075648 9.75244702889359871 -12.6587787478834102 H2O + O 19.8436465738885985 10.0378451904347870 9.93036518412813862 H2O + H 19.1357369126550836 9.37699136789161081 9.68109397285001450 H2O + H 19.9908902622388958 10.0115791753817565 10.9191166153261410 H2O + &END COORD + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-pol/H2O-dimer-dangchang.inp b/tests/Fist/regtest-pol/H2O-dimer-dangchang.inp index 40522f53a2..89cd644ab6 100644 --- a/tests/Fist/regtest-pol/H2O-dimer-dangchang.inp +++ b/tests/Fist/regtest-pol/H2O-dimer-dangchang.inp @@ -1,206 +1,208 @@ - &GLOBAL +&GLOBAL + BLACS_GRID SQUARE + PREFERRED_FFT_LIBRARY FFTW + PRINT_LEVEL LOW + PROGRAM_NAME CP2K PROJECT H2O-dimer-dangchang - BLACS_GRID SQUARE - PREFERRED_FFT_LIBRARY FFTW - PRINT_LEVEL LOW - PROGRAM_NAME CP2K - RUN_TYPE MD - &END GLOBAL - &MOTION - &MD - ENSEMBLE NVE - STEPS 1 - TIMESTEP 1.0 - TEMPERATURE 300.0 - &END MD - &CONSTRAINT - SHAKE_TOLERANCE 9.9999999999999982E-13 - ROLL_TOLERANCE 1.0000000000000000E-10 - CONSTRAINT_INIT T - &G3X3 - INTERMOLECULAR FALSE - DISTANCES 1.808845716 1.808845716 2.860459332 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + CONSTRAINT_INIT T + ROLL_TOLERANCE 1.0000000000000000E-10 + SHAKE_TOLERANCE 9.9999999999999982E-13 + &G3X3 ATOMS 1 2 3 - MOLECULE 1 - &END G3X3 - &VIRTUAL_SITE + DISTANCES 1.808845716 1.808845716 2.860459332 INTERMOLECULAR FALSE - ATOMS 4 2 1 3 - PARAMETERS 0.18348396 0.18348396 MOLECULE 1 - &END VIRTUAL_SITE - &END CONSTRAINT - &END MOTION + &END G3X3 + &VIRTUAL_SITE + ATOMS 4 2 1 3 + INTERMOLECULAR FALSE + MOLECULE 1 + PARAMETERS 0.18348396 0.18348396 + &END VIRTUAL_SITE + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 1 + TEMPERATURE 300.0 + TIMESTEP 1.0 + &END MD +&END MOTION + &FORCE_EVAL - METHOD FIST - &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 10000000000.0 - RCUT_NB 12.00 - &END SPLINE - &BEND - ATOMS HW OW HW - THETA0 [deg] 109.500 - !K [rad^2kjmol] 627.600 - K [rad^2kjmol] 0.000 - KIND G87 - &END BEND - &BEND - ATOMS HW OW MW - THETA0 [deg] 54.750 - !K [rad^2kjmol] 418.400 - K [rad^2kjmol] 0.000 - KIND G87 - &END BEND - &BEND - ATOMS MW HW OW - THETA0 [deg] 109.500 - K [rad^2kjmol] 0.000 - KIND G87 - &END BEND - &BEND - ATOMS MW HW HW - THETA0 [deg] 109.500 - K [rad^2kjmol] 0.000 - KIND G87 - &END BEND - &BEND - ATOMS OW HW HW - THETA0 [deg] 109.500 - K [rad^2kjmol] 0.000 - KIND G87 - &END BEND - &BEND - ATOMS OW MW HW - THETA0 [deg] 109.500 - K [rad^2kjmol] 0.000 - KIND G87 - &END BEND - &BEND - ATOMS HW MW HW - THETA0 [deg] 109.500 - K [rad^2kjmol] 0.000 - KIND G87 - &END BEND - &BOND - ATOMS OW HW - K [nm^-2kjmol] 502080.0 - !K [nm^-2kjmol] 0.0 - R0 [nm] 0.09572 - KIND G87 - &END BOND - &BOND - ATOMS OW MW - !K [nm^-2kjmol] 753120.0 - K [nm^-2kjmol] 00.0 - R0 [nm] 0.01750 - KIND G87 - &END BOND - &BOND - ATOMS HW HW - K [nm^-2kjmol] 000000.0 - R0 [nm] 0.01750 - KIND G87 - &END BOND - &BOND - ATOMS HW MW - K [nm^-2kjmol] 000000.0 - R0 [nm] 0.01750 - KIND G87 - &END BOND - &NONBONDED - &LENNARD-JONES - ATOMS OW OW - EPSILON [kcalmol] 0.1825 - SIGMA [nm] 3.234E-01 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS OW MW - EPSILON 0.0 - SIGMA 0.1 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS OW HW - EPSILON 0.0 - SIGMA 0.1 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS HW HW - EPSILON 0.0 - SIGMA 0.1 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS HW MW - EPSILON 0.0 - SIGMA 0.1 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS MW MW - EPSILON 0.0 - SIGMA 0.1 - &END LENNARD-JONES - &END NONBONDED - &CHARGE - ATOM OW - CHARGE 0.000000 - &END CHARGE - &CHARGE - ATOM HW - CHARGE 0.5190 - &END CHARGE - &CHARGE - ATOM MW - CHARGE -1.038 - &END CHARGE - &DIPOLE - ATOM MW - APOL 1.444 - &END DIPOLE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE EWALD - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &MULTIPOLES T - MAX_MULTIPOLE_EXPANSION DIPOLE - POL_SCF SELF_CONSISTENT - EPS_POL 1.0e-6 - MAX_IPOL_ITER 100 - &END MULTIPOLES - &END EWALD + METHOD FIST + &MM + &FORCEFIELD + &BEND + ATOMS HW OW HW + !K [rad^2kjmol] 627.600 + K [rad^2kjmol] 0.000 + KIND G87 + THETA0 [deg] 109.500 + &END BEND + &BEND + ATOMS HW OW MW + !K [rad^2kjmol] 418.400 + K [rad^2kjmol] 0.000 + KIND G87 + THETA0 [deg] 54.750 + &END BEND + &BEND + ATOMS MW HW OW + K [rad^2kjmol] 0.000 + KIND G87 + THETA0 [deg] 109.500 + &END BEND + &BEND + ATOMS MW HW HW + K [rad^2kjmol] 0.000 + KIND G87 + THETA0 [deg] 109.500 + &END BEND + &BEND + ATOMS OW HW HW + K [rad^2kjmol] 0.000 + KIND G87 + THETA0 [deg] 109.500 + &END BEND + &BEND + ATOMS OW MW HW + K [rad^2kjmol] 0.000 + KIND G87 + THETA0 [deg] 109.500 + &END BEND + &BEND + ATOMS HW MW HW + K [rad^2kjmol] 0.000 + KIND G87 + THETA0 [deg] 109.500 + &END BEND + &BOND + ATOMS OW HW + K [nm^-2kjmol] 502080.0 + KIND G87 + !K [nm^-2kjmol] 0.0 + R0 [nm] 0.09572 + &END BOND + &BOND + ATOMS OW MW + !K [nm^-2kjmol] 753120.0 + K [nm^-2kjmol] 00.0 + KIND G87 + R0 [nm] 0.01750 + &END BOND + &BOND + ATOMS HW HW + K [nm^-2kjmol] 000000.0 + KIND G87 + R0 [nm] 0.01750 + &END BOND + &BOND + ATOMS HW MW + K [nm^-2kjmol] 000000.0 + KIND G87 + R0 [nm] 0.01750 + &END BOND + &CHARGE + ATOM OW + CHARGE 0.000000 + &END CHARGE + &CHARGE + ATOM HW + CHARGE 0.5190 + &END CHARGE + &CHARGE + ATOM MW + CHARGE -1.038 + &END CHARGE + &DIPOLE + APOL 1.444 + ATOM MW + &END DIPOLE + &NONBONDED + &LENNARD-JONES + ATOMS OW OW + EPSILON [kcalmol] 0.1825 + SIGMA [nm] 3.234E-01 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS OW MW + EPSILON 0.0 + SIGMA 0.1 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS OW HW + EPSILON 0.0 + SIGMA 0.1 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS HW HW + EPSILON 0.0 + SIGMA 0.1 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS HW MW + EPSILON 0.0 + SIGMA 0.1 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS MW MW + EPSILON 0.0 + SIGMA 0.1 + &END LENNARD-JONES + &END NONBONDED + &SPLINE + EMAX_SPLINE 10000000000.0 + RCUT_NB 12.00 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA 0.3 + EWALD_TYPE EWALD + GMAX 25 + O_SPLINE 6 + &MULTIPOLES T + EPS_POL 1.0e-6 + MAX_IPOL_ITER 100 + MAX_MULTIPOLE_EXPANSION DIPOLE + POL_SCF SELF_CONSISTENT + &END MULTIPOLES + &END EWALD &END POISSON &END MM - &SUBSYS - &CELL - ABC 18.6206 18.6206 18.6206 - PERIODIC XYZ - &END CELL - &TOPOLOGY - CONN_FILE_FORMAT MOL_SET - &MOL_SET - &MOLECULE - NMOL 2 - CONN_FILE_FORMAT PSF - CONN_FILE_NAME ../sample_psf/dcw.psf - &END MOLECULE - &END MOL_SET - COORD_FILE_NAME ../sample_xyz/dimer.xyz - COORDINATE XYZ - &END TOPOLOGY + &SUBSYS + &CELL + ABC 18.6206 18.6206 18.6206 + PERIODIC XYZ + &END CELL &KIND OW ELEMENT O - MASS 15.99940 + MASS 15.99940 &END KIND &KIND HW ELEMENT H - MASS 1.00800 + MASS 1.00800 &END KIND &KIND MW ELEMENT H - MASS 0.00000 + MASS 0.00000 &END KIND - &END SUBSYS - &END FORCE_EVAL + &TOPOLOGY + CONN_FILE_FORMAT MOL_SET + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/dimer.xyz + &MOL_SET + &MOLECULE + CONN_FILE_FORMAT PSF + CONN_FILE_NAME ../sample_psf/dcw.psf + NMOL 2 + &END MOLECULE + &END MOL_SET + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-pol/H2OandI-dangchang.inp b/tests/Fist/regtest-pol/H2OandI-dangchang.inp index 8ca01aa9c9..fcdba7b182 100644 --- a/tests/Fist/regtest-pol/H2OandI-dangchang.inp +++ b/tests/Fist/regtest-pol/H2OandI-dangchang.inp @@ -1,246 +1,248 @@ - &GLOBAL +&GLOBAL + BLACS_GRID SQUARE + PREFERRED_FFT_LIBRARY FFTW + PRINT_LEVEL LOW + PROGRAM_NAME CP2K PROJECT H2OandI-dangchang - BLACS_GRID SQUARE - PREFERRED_FFT_LIBRARY FFTW - PRINT_LEVEL LOW - PROGRAM_NAME CP2K - RUN_TYPE MD - &END GLOBAL - &MOTION - &MD - ENSEMBLE NVE - STEPS 1 - TIMESTEP 1.0 - TEMPERATURE 300.0 - &END MD - &CONSTRAINT - SHAKE_TOLERANCE 9.9999999999999982E-13 - ROLL_TOLERANCE 1.0000000000000000E-10 - CONSTRAINT_INIT T - &G3X3 - INTERMOLECULAR FALSE - DISTANCES 1.808845716 1.808845716 2.860459332 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + CONSTRAINT_INIT T + ROLL_TOLERANCE 1.0000000000000000E-10 + SHAKE_TOLERANCE 9.9999999999999982E-13 + &G3X3 ATOMS 1 2 3 - MOLECULE 1 - &END G3X3 - &VIRTUAL_SITE + DISTANCES 1.808845716 1.808845716 2.860459332 INTERMOLECULAR FALSE - ATOMS 4 2 1 3 - PARAMETERS 0.18348396 0.18348396 MOLECULE 1 - &END VIRTUAL_SITE - &END CONSTRAINT - &END MOTION + &END G3X3 + &VIRTUAL_SITE + ATOMS 4 2 1 3 + INTERMOLECULAR FALSE + MOLECULE 1 + PARAMETERS 0.18348396 0.18348396 + &END VIRTUAL_SITE + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 1 + TEMPERATURE 300.0 + TIMESTEP 1.0 + &END MD +&END MOTION + &FORCE_EVAL - METHOD FIST - &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 10000000000.0 - RCUT_NB 12.00 - &END SPLINE - &BEND - ATOMS HW OW HW - THETA0 [deg] 109.500 - !K [rad^2kjmol] 627.600 - K [rad^2kjmol] 0.000 - KIND G87 - &END BEND - &BEND - ATOMS HW OW MW - THETA0 [deg] 54.750 - !K [rad^2kjmol] 418.400 - K [rad^2kjmol] 0.000 - KIND G87 - &END BEND - &BEND - ATOMS MW HW OW - THETA0 [deg] 109.500 - K [rad^2kjmol] 0.000 - KIND G87 - &END BEND - &BEND - ATOMS MW HW HW - THETA0 [deg] 109.500 - K [rad^2kjmol] 0.000 - KIND G87 - &END BEND - &BEND - ATOMS OW HW HW - THETA0 [deg] 109.500 - K [rad^2kjmol] 0.000 - KIND G87 - &END BEND - &BEND - ATOMS OW MW HW - THETA0 [deg] 109.500 - K [rad^2kjmol] 0.000 - KIND G87 - &END BEND - &BEND - ATOMS HW MW HW - THETA0 [deg] 109.500 - K [rad^2kjmol] 0.000 - KIND G87 - &END BEND - &BOND - ATOMS OW HW - K [nm^-2kjmol] 502080.0 - !K [nm^-2kjmol] 0.0 - R0 [nm] 0.09572 - KIND G87 - &END BOND - &BOND - ATOMS OW MW - !K [nm^-2kjmol] 753120.0 - K [nm^-2kjmol] 00.0 - R0 [nm] 0.01750 - KIND G87 - &END BOND - &BOND - ATOMS HW HW - K [nm^-2kjmol] 000000.0 - R0 [nm] 0.01750 - KIND G87 - &END BOND - &BOND - ATOMS HW MW - K [nm^-2kjmol] 000000.0 - R0 [nm] 0.01750 - KIND G87 - &END BOND - &NONBONDED - &LENNARD-JONES - ATOMS OW OW - EPSILON [kcalmol] 0.1825 - SIGMA [nm] 3.234E-01 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS OW I - EPSILON [kcalmol] 0.135092561 - SIGMA [nm] 4.17925E-01 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS I I - EPSILON [kcalmol] 0.1 - SIGMA [nm] 5.1245E-01 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS OW MW - EPSILON 0.0 - SIGMA 0.1 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS OW HW - EPSILON 0.0 - SIGMA 0.1 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS HW HW - EPSILON 0.0 - SIGMA 0.1 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS HW MW - EPSILON 0.0 - SIGMA 0.1 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS MW MW - EPSILON 0.0 - SIGMA 0.1 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS I MW - EPSILON 0.0 - SIGMA 0.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS I HW - EPSILON 0.0 - SIGMA 0.0 - &END LENNARD-JONES - &END NONBONDED - &CHARGE - ATOM OW - CHARGE 0.000000 - &END CHARGE - &CHARGE - ATOM I - CHARGE -1.000 - &END CHARGE - &CHARGE - ATOM HW - CHARGE 0.5190 - &END CHARGE - &CHARGE - ATOM MW - CHARGE -1.038 - &END CHARGE - &DIPOLE - ATOM MW - APOL 1.444 - &END DIPOLE - &DIPOLE - ATOM I - APOL 6.920 - &END DIPOLE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE EWALD - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &MULTIPOLES T - MAX_MULTIPOLE_EXPANSION DIPOLE - POL_SCF SELF_CONSISTENT - EPS_POL 1.0e-6 - MAX_IPOL_ITER 100 - &END MULTIPOLES - &END EWALD + METHOD FIST + &MM + &FORCEFIELD + &BEND + ATOMS HW OW HW + !K [rad^2kjmol] 627.600 + K [rad^2kjmol] 0.000 + KIND G87 + THETA0 [deg] 109.500 + &END BEND + &BEND + ATOMS HW OW MW + !K [rad^2kjmol] 418.400 + K [rad^2kjmol] 0.000 + KIND G87 + THETA0 [deg] 54.750 + &END BEND + &BEND + ATOMS MW HW OW + K [rad^2kjmol] 0.000 + KIND G87 + THETA0 [deg] 109.500 + &END BEND + &BEND + ATOMS MW HW HW + K [rad^2kjmol] 0.000 + KIND G87 + THETA0 [deg] 109.500 + &END BEND + &BEND + ATOMS OW HW HW + K [rad^2kjmol] 0.000 + KIND G87 + THETA0 [deg] 109.500 + &END BEND + &BEND + ATOMS OW MW HW + K [rad^2kjmol] 0.000 + KIND G87 + THETA0 [deg] 109.500 + &END BEND + &BEND + ATOMS HW MW HW + K [rad^2kjmol] 0.000 + KIND G87 + THETA0 [deg] 109.500 + &END BEND + &BOND + ATOMS OW HW + K [nm^-2kjmol] 502080.0 + KIND G87 + !K [nm^-2kjmol] 0.0 + R0 [nm] 0.09572 + &END BOND + &BOND + ATOMS OW MW + !K [nm^-2kjmol] 753120.0 + K [nm^-2kjmol] 00.0 + KIND G87 + R0 [nm] 0.01750 + &END BOND + &BOND + ATOMS HW HW + K [nm^-2kjmol] 000000.0 + KIND G87 + R0 [nm] 0.01750 + &END BOND + &BOND + ATOMS HW MW + K [nm^-2kjmol] 000000.0 + KIND G87 + R0 [nm] 0.01750 + &END BOND + &CHARGE + ATOM OW + CHARGE 0.000000 + &END CHARGE + &CHARGE + ATOM I + CHARGE -1.000 + &END CHARGE + &CHARGE + ATOM HW + CHARGE 0.5190 + &END CHARGE + &CHARGE + ATOM MW + CHARGE -1.038 + &END CHARGE + &DIPOLE + APOL 1.444 + ATOM MW + &END DIPOLE + &DIPOLE + APOL 6.920 + ATOM I + &END DIPOLE + &NONBONDED + &LENNARD-JONES + ATOMS OW OW + EPSILON [kcalmol] 0.1825 + SIGMA [nm] 3.234E-01 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS OW I + EPSILON [kcalmol] 0.135092561 + SIGMA [nm] 4.17925E-01 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS I I + EPSILON [kcalmol] 0.1 + SIGMA [nm] 5.1245E-01 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS OW MW + EPSILON 0.0 + SIGMA 0.1 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS OW HW + EPSILON 0.0 + SIGMA 0.1 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS HW HW + EPSILON 0.0 + SIGMA 0.1 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS HW MW + EPSILON 0.0 + SIGMA 0.1 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS MW MW + EPSILON 0.0 + SIGMA 0.1 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS I MW + EPSILON 0.0 + SIGMA 0.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS I HW + EPSILON 0.0 + SIGMA 0.0 + &END LENNARD-JONES + &END NONBONDED + &SPLINE + EMAX_SPLINE 10000000000.0 + RCUT_NB 12.00 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA 0.3 + EWALD_TYPE EWALD + GMAX 25 + O_SPLINE 6 + &MULTIPOLES T + EPS_POL 1.0e-6 + MAX_IPOL_ITER 100 + MAX_MULTIPOLE_EXPANSION DIPOLE + POL_SCF SELF_CONSISTENT + &END MULTIPOLES + &END EWALD &END POISSON &PRINT &ITER_INFO - &END - &END + &END ITER_INFO + &END PRINT &END MM - &SUBSYS - &CELL - ABC 18.6206 18.6206 18.6206 - PERIODIC XYZ - &END CELL - &TOPOLOGY - CONN_FILE_FORMAT MOL_SET - &MOL_SET - &MOLECULE - NMOL 215 - CONN_FILE_FORMAT PSF - CONN_FILE_NAME ../sample_psf/dcw.psf - &END MOLECULE - &MOLECULE - NMOL 1 - CONN_FILE_FORMAT PSF - CONN_FILE_NAME ../sample_psf/iodine.psf - &END MOLECULE - &END MOL_SET - COORD_FILE_NAME ../sample_xyz/wandI.xyz - COORDINATE XYZ - &END TOPOLOGY + &SUBSYS + &CELL + ABC 18.6206 18.6206 18.6206 + PERIODIC XYZ + &END CELL &KIND OW ELEMENT O - MASS 15.99940 + MASS 15.99940 &END KIND &KIND HW ELEMENT H - MASS 1.00800 + MASS 1.00800 &END KIND &KIND MW ELEMENT H - MASS 0.00000 + MASS 0.00000 &END KIND &KIND I ELEMENT I &END KIND - &END SUBSYS - &END FORCE_EVAL + &TOPOLOGY + CONN_FILE_FORMAT MOL_SET + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/wandI.xyz + &MOL_SET + &MOLECULE + CONN_FILE_FORMAT PSF + CONN_FILE_NAME ../sample_psf/dcw.psf + NMOL 215 + &END MOLECULE + &MOLECULE + CONN_FILE_FORMAT PSF + CONN_FILE_NAME ../sample_psf/iodine.psf + NMOL 1 + &END MOLECULE + &END MOL_SET + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-pol/KCl.inp b/tests/Fist/regtest-pol/KCl.inp index 865ac08167..f1ff20f0f9 100644 --- a/tests/Fist/regtest-pol/KCl.inp +++ b/tests/Fist/regtest-pol/KCl.inp @@ -1,152 +1,152 @@ &GLOBAL - RUN_TYPE MD - PROJECT_NAME KCl - PRINT_LEVEL medium + PRINT_LEVEL medium + PROJECT_NAME KCl + RUN_TYPE MD &END GLOBAL &MOTION - &MD - ENSEMBLE NPT_I - STEPS 10 - TIMESTEP 1.0 - TEMPERATURE 1070 - &THERMOSTAT - TYPE NOSE - &NOSE - TIMECON 100 - &END NOSE - &END THERMOSTAT - &BAROSTAT - PRESSURE 1.01325 - TIMECON 100 - &END BAROSTAT - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 5 - &END EACH - &END TRAJECTORY - &CELL - &EACH - MD 5 - &END EACH - &END CELL - &VELOCITIES - &EACH - MD 5 - &END EACH - &END VELOCITIES - &FORCES - &EACH - MD 5 - &END EACH - &END FORCES - &STRESS - &EACH - MD 5 - &END EACH - &END STRESS - &RESTART on - &EACH - MD 5 - &END EACH - &END RESTART - &RESTART_HISTORY - &EACH - MD 5 - &END EACH - &END RESTART_HISTORY - &END PRINT + &MD + ENSEMBLE NPT_I + STEPS 10 + TEMPERATURE 1070 + TIMESTEP 1.0 + &BAROSTAT + PRESSURE 1.01325 + TIMECON 100 + &END BAROSTAT + &THERMOSTAT + TYPE NOSE + &NOSE + TIMECON 100 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &CELL + &EACH + MD 5 + &END EACH + &END CELL + &FORCES + &EACH + MD 5 + &END EACH + &END FORCES + &RESTART on + &EACH + MD 5 + &END EACH + &END RESTART + &RESTART_HISTORY + &EACH + MD 5 + &END EACH + &END RESTART_HISTORY + &STRESS + &EACH + MD 5 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 5 + &END EACH + &END TRAJECTORY + &VELOCITIES + &EACH + MD 5 + &END EACH + &END VELOCITIES + &END PRINT &END MOTION &FORCE_EVAL - STRESS_TENSOR ANALYTICAL - METHOD FIST - &MM - &FORCEFIELD - &SPLINE - R0_NB 0.1 - EMAX_SPLINE 1.0E5 - &END SPLINE - &NONBONDED - &BMHFTD - ATOMS Cl Cl - A 100.0 - B 2.89128 - C 4.88053 - D 45.84421 - BD 3.21254 - RCUT 10.0 - &END BMHFTD - &BMHFTD - ATOMS Cl K - A 57.7 - B 2.92907 - C 1.10101 - D 1.67438 - BD 2.83459 2.83459 - RCUT 10.0 - &END BMHFTD - &BMHFTD - ATOMS K K - A 54.5 - B 2.94797 - C 0.55731 - D 0.55731 - BD 2.83459 1.2 - RCUT 10.0 - &END BMHFTD - &END NONBONDED - &DIPOLE - APOL 2.96369 - ATOM Cl - &DAMPING - ATOM K - BIJ 2.759 - ORDER 4 - CIJ 2.8 - &END DAMPING - &END DIPOLE - &CHARGE - ATOM Cl - CHARGE -1.0 - &END CHARGE - &CHARGE - ATOM K - CHARGE 1.0 - &END CHARGE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE ewald - ALPHA 0.35 - GMAX 23 - O_SPLINE 6 - &MULTIPOLES - MAX_MULTIPOLE_EXPANSION dipole - POL_SCF conjugate_gradient - EPS_POL 1.0E-6 - MAX_IPOL_ITER 100 - &END MULTIPOLES - &END EWALD - &END POISSON - &END MM - &SUBSYS - &TOPOLOGY - COORD_FILE_FORMAT xyz - COORD_FILE_NAME KCl.xyz - &END TOPOLOGY - &CELL - ABC 21.744 21.744 21.744 - &END CELL - &KIND K - ELEMENT K - MASS 39.098 - &END KIND - &KIND Cl - ELEMENT Cl - MASS 35.453 - &END KIND - &END SUBSYS + METHOD FIST + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &CHARGE + ATOM Cl + CHARGE -1.0 + &END CHARGE + &CHARGE + ATOM K + CHARGE 1.0 + &END CHARGE + &DIPOLE + APOL 2.96369 + ATOM Cl + &DAMPING + ATOM K + BIJ 2.759 + CIJ 2.8 + ORDER 4 + &END DAMPING + &END DIPOLE + &NONBONDED + &BMHFTD + A 100.0 + ATOMS Cl Cl + B 2.89128 + BD 3.21254 + C 4.88053 + D 45.84421 + RCUT 10.0 + &END BMHFTD + &BMHFTD + A 57.7 + ATOMS Cl K + B 2.92907 + BD 2.83459 2.83459 + C 1.10101 + D 1.67438 + RCUT 10.0 + &END BMHFTD + &BMHFTD + A 54.5 + ATOMS K K + B 2.94797 + BD 2.83459 1.2 + C 0.55731 + D 0.55731 + RCUT 10.0 + &END BMHFTD + &END NONBONDED + &SPLINE + EMAX_SPLINE 1.0E5 + R0_NB 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE ewald + GMAX 23 + O_SPLINE 6 + &MULTIPOLES + EPS_POL 1.0E-6 + MAX_IPOL_ITER 100 + MAX_MULTIPOLE_EXPANSION dipole + POL_SCF conjugate_gradient + &END MULTIPOLES + &END EWALD + &END POISSON + &END MM + &SUBSYS + &CELL + ABC 21.744 21.744 21.744 + &END CELL + &KIND K + ELEMENT K + MASS 39.098 + &END KIND + &KIND Cl + ELEMENT Cl + MASS 35.453 + &END KIND + &TOPOLOGY + COORD_FILE_FORMAT xyz + COORD_FILE_NAME KCl.xyz + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-pol/deca_cg.inp b/tests/Fist/regtest-pol/deca_cg.inp index f49cd51038..e5a4b52dd3 100644 --- a/tests/Fist/regtest-pol/deca_cg.inp +++ b/tests/Fist/regtest-pol/deca_cg.inp @@ -1,237 +1,238 @@ &GLOBAL - PROJECT deca_cg PRINT_LEVEL MEDIUM + PROJECT deca_cg RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 1.0 - RCUT_NB 80.00 - &END SPLINE - &NONBONDED - &LENNARD-JONES - ATOMS H H - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS H C - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS H N - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS H O - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS C C - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS C N - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS C O - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS N N - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS N O - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS O O - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &END NONBONDED - # parameters are complete rubbish, this is just a test - &CHARGE - ATOM H - CHARGE 0.15 - &END CHARGE - &CHARGE - ATOM C - CHARGE 0.0 #0.00757575757575757575 - &END CHARGE - &CHARGE - ATOM N - CHARGE -0.3 - &END CHARGE - &CHARGE - ATOM O - CHARGE -0.5 - &END CHARGE - &DIPOLE - ATOM H - APOL 0.26 - &END DIPOLE - &DIPOLE - ATOM C - APOL 0.26 - &END DIPOLE - &DIPOLE - ATOM N - APOL 0.10 - &END DIPOLE - &DIPOLE - ATOM O - APOL 0.22 - &END DIPOLE - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE EWALD - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &MULTIPOLES T - MAX_MULTIPOLE_EXPANSION DIPOLE - POL_SCF CONJUGATE_GRADIENT - EPS_POL 1.0e-6 - MAX_IPOL_ITER 100 - &END MULTIPOLES - &END EWALD + &FORCEFIELD + # parameters are complete rubbish, this is just a test + &CHARGE + ATOM H + CHARGE 0.15 + &END CHARGE + &CHARGE + ATOM C + CHARGE 0.0 #0.00757575757575757575 + &END CHARGE + &CHARGE + ATOM N + CHARGE -0.3 + &END CHARGE + &CHARGE + ATOM O + CHARGE -0.5 + &END CHARGE + &DIPOLE + APOL 0.26 + ATOM H + &END DIPOLE + &DIPOLE + APOL 0.26 + ATOM C + &END DIPOLE + &DIPOLE + APOL 0.10 + ATOM N + &END DIPOLE + &DIPOLE + APOL 0.22 + ATOM O + &END DIPOLE + &NONBONDED + &LENNARD-JONES + ATOMS H H + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS H C + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS H N + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS H O + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS C C + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS C N + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS C O + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS N N + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS N O + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS O O + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &END NONBONDED + &SPLINE + EMAX_SPLINE 1.0 + RCUT_NB 80.00 + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE EWALD + GMAX 25 + O_SPLINE 6 + &MULTIPOLES T + EPS_POL 1.0e-6 + MAX_IPOL_ITER 100 + MAX_MULTIPOLE_EXPANSION DIPOLE + POL_SCF CONJUGATE_GRADIENT + &END MULTIPOLES + &END EWALD &END POISSON &END MM - &SUBSYS - &CELL - ABC 40.0 40.0 40.0 - PERIODIC NONE - &END CELL - &COORD - C 9.422666 2.198486 -0.592201 - H 10.330690 1.769910 -0.158030 - H 9.145649 3.099781 -0.039752 - H 9.636680 2.500734 -1.623536 - C 8.248139 1.241717 -0.599455 - O 7.093811 1.616293 -0.805189 - N 8.530433 -0.077713 -0.354858 - H 9.501973 -0.361429 -0.335352 - C 7.537265 -1.118399 -0.633218 - H 7.173119 -1.008513 -1.660871 - C 8.159162 -2.508314 -0.455297 - H 8.991421 -2.652029 -1.153196 - H 8.526845 -2.651792 0.566799 - H 7.407422 -3.274040 -0.662121 - C 6.277666 -0.984263 0.235440 - O 5.195446 -1.405504 -0.181728 - N 6.423594 -0.424388 1.457671 - H 7.334153 -0.069855 1.719582 - C 5.284807 -0.224777 2.349511 - H 4.818536 -1.194833 2.545784 - C 5.747206 0.397877 3.670510 - H 6.463801 -0.256724 4.178173 - H 6.214119 1.375842 3.505437 - H 4.885421 0.538038 4.327588 - C 4.164919 0.625362 1.716195 - O 3.000328 0.437881 2.074372 - N 4.522280 1.581764 0.826609 - H 5.474591 1.625014 0.470970 - C 3.500291 2.404354 0.180193 - H 2.832205 2.786165 0.955987 - C 4.146596 3.573995 -0.569955 - H 4.680080 4.226508 0.128957 - H 4.856061 3.220207 -1.324836 - H 3.369540 4.161488 -1.066484 - C 2.585126 1.588777 -0.756654 - O 1.397881 1.892272 -0.876667 - N 3.169774 0.583889 -1.457546 - H 4.104532 0.285092 -1.204381 - C 2.377190 -0.300935 -2.308184 - H 1.733898 0.320762 -2.935000 - C 3.294087 -1.157482 -3.187894 - H 3.886907 -0.519727 -3.852268 - H 3.976293 -1.759852 -2.578454 - H 2.690626 -1.830345 -3.803875 - C 1.400340 -1.172646 -1.492598 - O 0.257734 -1.377337 -1.900520 - N 1.873738 -1.692833 -0.331737 - H 2.829992 -1.510067 -0.049347 - C 1.000081 -2.452037 0.559726 - H 0.541659 -3.269593 -0.003867 - C 1.802567 -3.011641 1.738178 - H 2.598359 -3.675115 1.381332 - H 2.250540 -2.201829 2.324476 - H 1.142223 -3.587804 2.392592 - C -0.193941 -1.604631 1.052225 - O -1.324711 -2.085613 1.101343 - N 0.081916 -0.330128 1.430306 - H 1.039624 0.007421 1.444532 - C -0.987074 0.553225 1.883881 - H -1.543670 0.062821 2.688262 - C -0.402970 1.880536 2.380093 - H 0.291758 1.706875 3.208710 - H 0.132760 2.395064 1.575206 - H -1.209817 2.529685 2.732382 - C -2.039873 0.795994 0.783401 - O -3.240961 0.798521 1.068997 - N -1.575988 1.025609 -0.465078 - H -0.574467 1.062356 -0.632830 - C -2.483552 1.278757 -1.581246 - H -3.173704 2.081736 -1.303657 - C -1.683230 1.679219 -2.825583 - H -1.088800 2.577807 -2.630680 - H -1.008449 0.869019 -3.122113 - H -2.371771 1.882474 -3.650240 - C -3.396572 0.077804 -1.905225 - O -4.516642 0.267824 -2.382992 - N -2.892877 -1.155893 -1.673628 - H -1.936038 -1.258046 -1.352096 - C -3.684036 -2.354440 -1.927997 - H -4.158345 -2.257672 -2.909086 - C -2.783914 -3.594505 -1.898832 - H -2.007058 -3.524699 -2.667758 - H -2.299159 -3.693222 -0.921278 - H -3.391625 -4.484060 -2.083894 - C -4.864771 -2.539039 -0.947254 - O -5.813731 -3.243761 -1.273094 - N -4.742764 -1.930456 0.264110 - H -3.885395 -1.433915 0.476369 - C -5.769244 -2.030610 1.289123 - H -6.412029 -2.867118 1.007285 - C -5.138845 -2.291378 2.665667 - H -4.574560 -3.229335 2.654086 - H -4.452398 -1.479962 2.936467 - H -5.922917 -2.352288 3.425801 - C -6.715228 -0.812742 1.388245 - O -7.831656 -0.957590 1.877446 - C -7.017915 2.576594 0.004862 - O -7.482596 3.709438 0.137089 - N -6.560870 2.100100 -1.176987 - H -6.180940 1.164035 -1.245283 - C -6.608530 2.899661 -2.385893 - H -6.373039 3.940424 -2.146648 - H -5.876202 2.497876 -3.088887 - H -7.603474 2.878942 -2.850766 - N -6.224543 0.388253 0.959431 - H -5.228210 0.463473 0.773592 - C -6.948380 1.628277 1.217780 - H -7.978744 1.325616 1.429870 - C -6.390690 2.372408 2.440601 - H -6.521157 1.762080 3.340006 - H -5.321137 2.576675 2.312687 - H -6.916509 3.321924 2.564284 - &END COORD - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 40.0 40.0 40.0 + PERIODIC NONE + &END CELL + &COORD + C 9.422666 2.198486 -0.592201 + H 10.330690 1.769910 -0.158030 + H 9.145649 3.099781 -0.039752 + H 9.636680 2.500734 -1.623536 + C 8.248139 1.241717 -0.599455 + O 7.093811 1.616293 -0.805189 + N 8.530433 -0.077713 -0.354858 + H 9.501973 -0.361429 -0.335352 + C 7.537265 -1.118399 -0.633218 + H 7.173119 -1.008513 -1.660871 + C 8.159162 -2.508314 -0.455297 + H 8.991421 -2.652029 -1.153196 + H 8.526845 -2.651792 0.566799 + H 7.407422 -3.274040 -0.662121 + C 6.277666 -0.984263 0.235440 + O 5.195446 -1.405504 -0.181728 + N 6.423594 -0.424388 1.457671 + H 7.334153 -0.069855 1.719582 + C 5.284807 -0.224777 2.349511 + H 4.818536 -1.194833 2.545784 + C 5.747206 0.397877 3.670510 + H 6.463801 -0.256724 4.178173 + H 6.214119 1.375842 3.505437 + H 4.885421 0.538038 4.327588 + C 4.164919 0.625362 1.716195 + O 3.000328 0.437881 2.074372 + N 4.522280 1.581764 0.826609 + H 5.474591 1.625014 0.470970 + C 3.500291 2.404354 0.180193 + H 2.832205 2.786165 0.955987 + C 4.146596 3.573995 -0.569955 + H 4.680080 4.226508 0.128957 + H 4.856061 3.220207 -1.324836 + H 3.369540 4.161488 -1.066484 + C 2.585126 1.588777 -0.756654 + O 1.397881 1.892272 -0.876667 + N 3.169774 0.583889 -1.457546 + H 4.104532 0.285092 -1.204381 + C 2.377190 -0.300935 -2.308184 + H 1.733898 0.320762 -2.935000 + C 3.294087 -1.157482 -3.187894 + H 3.886907 -0.519727 -3.852268 + H 3.976293 -1.759852 -2.578454 + H 2.690626 -1.830345 -3.803875 + C 1.400340 -1.172646 -1.492598 + O 0.257734 -1.377337 -1.900520 + N 1.873738 -1.692833 -0.331737 + H 2.829992 -1.510067 -0.049347 + C 1.000081 -2.452037 0.559726 + H 0.541659 -3.269593 -0.003867 + C 1.802567 -3.011641 1.738178 + H 2.598359 -3.675115 1.381332 + H 2.250540 -2.201829 2.324476 + H 1.142223 -3.587804 2.392592 + C -0.193941 -1.604631 1.052225 + O -1.324711 -2.085613 1.101343 + N 0.081916 -0.330128 1.430306 + H 1.039624 0.007421 1.444532 + C -0.987074 0.553225 1.883881 + H -1.543670 0.062821 2.688262 + C -0.402970 1.880536 2.380093 + H 0.291758 1.706875 3.208710 + H 0.132760 2.395064 1.575206 + H -1.209817 2.529685 2.732382 + C -2.039873 0.795994 0.783401 + O -3.240961 0.798521 1.068997 + N -1.575988 1.025609 -0.465078 + H -0.574467 1.062356 -0.632830 + C -2.483552 1.278757 -1.581246 + H -3.173704 2.081736 -1.303657 + C -1.683230 1.679219 -2.825583 + H -1.088800 2.577807 -2.630680 + H -1.008449 0.869019 -3.122113 + H -2.371771 1.882474 -3.650240 + C -3.396572 0.077804 -1.905225 + O -4.516642 0.267824 -2.382992 + N -2.892877 -1.155893 -1.673628 + H -1.936038 -1.258046 -1.352096 + C -3.684036 -2.354440 -1.927997 + H -4.158345 -2.257672 -2.909086 + C -2.783914 -3.594505 -1.898832 + H -2.007058 -3.524699 -2.667758 + H -2.299159 -3.693222 -0.921278 + H -3.391625 -4.484060 -2.083894 + C -4.864771 -2.539039 -0.947254 + O -5.813731 -3.243761 -1.273094 + N -4.742764 -1.930456 0.264110 + H -3.885395 -1.433915 0.476369 + C -5.769244 -2.030610 1.289123 + H -6.412029 -2.867118 1.007285 + C -5.138845 -2.291378 2.665667 + H -4.574560 -3.229335 2.654086 + H -4.452398 -1.479962 2.936467 + H -5.922917 -2.352288 3.425801 + C -6.715228 -0.812742 1.388245 + O -7.831656 -0.957590 1.877446 + C -7.017915 2.576594 0.004862 + O -7.482596 3.709438 0.137089 + N -6.560870 2.100100 -1.176987 + H -6.180940 1.164035 -1.245283 + C -6.608530 2.899661 -2.385893 + H -6.373039 3.940424 -2.146648 + H -5.876202 2.497876 -3.088887 + H -7.603474 2.878942 -2.850766 + N -6.224543 0.388253 0.959431 + H -5.228210 0.463473 0.773592 + C -6.948380 1.628277 1.217780 + H -7.978744 1.325616 1.429870 + C -6.390690 2.372408 2.440601 + H -6.521157 1.762080 3.340006 + H -5.321137 2.576675 2.312687 + H -6.916509 3.321924 2.564284 + &END COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-pol/deca_sc.inp b/tests/Fist/regtest-pol/deca_sc.inp index f11deeb6f3..3581bf1715 100644 --- a/tests/Fist/regtest-pol/deca_sc.inp +++ b/tests/Fist/regtest-pol/deca_sc.inp @@ -1,237 +1,238 @@ &GLOBAL - PROJECT deca_sc PRINT_LEVEL MEDIUM + PROJECT deca_sc RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 1.0 - RCUT_NB 12.00 - &END SPLINE - &NONBONDED - &LENNARD-JONES - ATOMS H H - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS H C - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS H N - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS H O - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS C C - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS C N - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS C O - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS N N - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS N O - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS O O - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &END NONBONDED - # parameters are complete rubbish, this is just a test - &CHARGE - ATOM H - CHARGE 0.15 - &END CHARGE - &CHARGE - ATOM C - CHARGE -0.1 - &END CHARGE - &CHARGE - ATOM N - CHARGE -0.3 - &END CHARGE - &CHARGE - ATOM O - CHARGE -0.5 - &END CHARGE - &DIPOLE - ATOM H - APOL 0.26 - &END DIPOLE - &DIPOLE - ATOM C - APOL 0.26 - &END DIPOLE - &DIPOLE - ATOM N - APOL 0.10 - &END DIPOLE - &DIPOLE - ATOM O - APOL 0.22 - &END DIPOLE - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE EWALD - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &MULTIPOLES T - MAX_MULTIPOLE_EXPANSION DIPOLE - POL_SCF SELF_CONSISTENT - EPS_POL 1.0e-6 - MAX_IPOL_ITER 100 - &END MULTIPOLES - &END EWALD + &FORCEFIELD + # parameters are complete rubbish, this is just a test + &CHARGE + ATOM H + CHARGE 0.15 + &END CHARGE + &CHARGE + ATOM C + CHARGE -0.1 + &END CHARGE + &CHARGE + ATOM N + CHARGE -0.3 + &END CHARGE + &CHARGE + ATOM O + CHARGE -0.5 + &END CHARGE + &DIPOLE + APOL 0.26 + ATOM H + &END DIPOLE + &DIPOLE + APOL 0.26 + ATOM C + &END DIPOLE + &DIPOLE + APOL 0.10 + ATOM N + &END DIPOLE + &DIPOLE + APOL 0.22 + ATOM O + &END DIPOLE + &NONBONDED + &LENNARD-JONES + ATOMS H H + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS H C + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS H N + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS H O + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS C C + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS C N + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS C O + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS N N + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS N O + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS O O + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &END NONBONDED + &SPLINE + EMAX_SPLINE 1.0 + RCUT_NB 12.00 + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE EWALD + GMAX 25 + O_SPLINE 6 + &MULTIPOLES T + EPS_POL 1.0e-6 + MAX_IPOL_ITER 100 + MAX_MULTIPOLE_EXPANSION DIPOLE + POL_SCF SELF_CONSISTENT + &END MULTIPOLES + &END EWALD &END POISSON &END MM - &SUBSYS - &CELL - ABC 40.0 40.0 40.0 - PERIODIC NONE - &END CELL - &COORD - C 9.422666 2.198486 -0.592201 - H 10.330690 1.769910 -0.158030 - H 9.145649 3.099781 -0.039752 - H 9.636680 2.500734 -1.623536 - C 8.248139 1.241717 -0.599455 - O 7.093811 1.616293 -0.805189 - N 8.530433 -0.077713 -0.354858 - H 9.501973 -0.361429 -0.335352 - C 7.537265 -1.118399 -0.633218 - H 7.173119 -1.008513 -1.660871 - C 8.159162 -2.508314 -0.455297 - H 8.991421 -2.652029 -1.153196 - H 8.526845 -2.651792 0.566799 - H 7.407422 -3.274040 -0.662121 - C 6.277666 -0.984263 0.235440 - O 5.195446 -1.405504 -0.181728 - N 6.423594 -0.424388 1.457671 - H 7.334153 -0.069855 1.719582 - C 5.284807 -0.224777 2.349511 - H 4.818536 -1.194833 2.545784 - C 5.747206 0.397877 3.670510 - H 6.463801 -0.256724 4.178173 - H 6.214119 1.375842 3.505437 - H 4.885421 0.538038 4.327588 - C 4.164919 0.625362 1.716195 - O 3.000328 0.437881 2.074372 - N 4.522280 1.581764 0.826609 - H 5.474591 1.625014 0.470970 - C 3.500291 2.404354 0.180193 - H 2.832205 2.786165 0.955987 - C 4.146596 3.573995 -0.569955 - H 4.680080 4.226508 0.128957 - H 4.856061 3.220207 -1.324836 - H 3.369540 4.161488 -1.066484 - C 2.585126 1.588777 -0.756654 - O 1.397881 1.892272 -0.876667 - N 3.169774 0.583889 -1.457546 - H 4.104532 0.285092 -1.204381 - C 2.377190 -0.300935 -2.308184 - H 1.733898 0.320762 -2.935000 - C 3.294087 -1.157482 -3.187894 - H 3.886907 -0.519727 -3.852268 - H 3.976293 -1.759852 -2.578454 - H 2.690626 -1.830345 -3.803875 - C 1.400340 -1.172646 -1.492598 - O 0.257734 -1.377337 -1.900520 - N 1.873738 -1.692833 -0.331737 - H 2.829992 -1.510067 -0.049347 - C 1.000081 -2.452037 0.559726 - H 0.541659 -3.269593 -0.003867 - C 1.802567 -3.011641 1.738178 - H 2.598359 -3.675115 1.381332 - H 2.250540 -2.201829 2.324476 - H 1.142223 -3.587804 2.392592 - C -0.193941 -1.604631 1.052225 - O -1.324711 -2.085613 1.101343 - N 0.081916 -0.330128 1.430306 - H 1.039624 0.007421 1.444532 - C -0.987074 0.553225 1.883881 - H -1.543670 0.062821 2.688262 - C -0.402970 1.880536 2.380093 - H 0.291758 1.706875 3.208710 - H 0.132760 2.395064 1.575206 - H -1.209817 2.529685 2.732382 - C -2.039873 0.795994 0.783401 - O -3.240961 0.798521 1.068997 - N -1.575988 1.025609 -0.465078 - H -0.574467 1.062356 -0.632830 - C -2.483552 1.278757 -1.581246 - H -3.173704 2.081736 -1.303657 - C -1.683230 1.679219 -2.825583 - H -1.088800 2.577807 -2.630680 - H -1.008449 0.869019 -3.122113 - H -2.371771 1.882474 -3.650240 - C -3.396572 0.077804 -1.905225 - O -4.516642 0.267824 -2.382992 - N -2.892877 -1.155893 -1.673628 - H -1.936038 -1.258046 -1.352096 - C -3.684036 -2.354440 -1.927997 - H -4.158345 -2.257672 -2.909086 - C -2.783914 -3.594505 -1.898832 - H -2.007058 -3.524699 -2.667758 - H -2.299159 -3.693222 -0.921278 - H -3.391625 -4.484060 -2.083894 - C -4.864771 -2.539039 -0.947254 - O -5.813731 -3.243761 -1.273094 - N -4.742764 -1.930456 0.264110 - H -3.885395 -1.433915 0.476369 - C -5.769244 -2.030610 1.289123 - H -6.412029 -2.867118 1.007285 - C -5.138845 -2.291378 2.665667 - H -4.574560 -3.229335 2.654086 - H -4.452398 -1.479962 2.936467 - H -5.922917 -2.352288 3.425801 - C -6.715228 -0.812742 1.388245 - O -7.831656 -0.957590 1.877446 - C -7.017915 2.576594 0.004862 - O -7.482596 3.709438 0.137089 - N -6.560870 2.100100 -1.176987 - H -6.180940 1.164035 -1.245283 - C -6.608530 2.899661 -2.385893 - H -6.373039 3.940424 -2.146648 - H -5.876202 2.497876 -3.088887 - H -7.603474 2.878942 -2.850766 - N -6.224543 0.388253 0.959431 - H -5.228210 0.463473 0.773592 - C -6.948380 1.628277 1.217780 - H -7.978744 1.325616 1.429870 - C -6.390690 2.372408 2.440601 - H -6.521157 1.762080 3.340006 - H -5.321137 2.576675 2.312687 - H -6.916509 3.321924 2.564284 - &END COORD - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 40.0 40.0 40.0 + PERIODIC NONE + &END CELL + &COORD + C 9.422666 2.198486 -0.592201 + H 10.330690 1.769910 -0.158030 + H 9.145649 3.099781 -0.039752 + H 9.636680 2.500734 -1.623536 + C 8.248139 1.241717 -0.599455 + O 7.093811 1.616293 -0.805189 + N 8.530433 -0.077713 -0.354858 + H 9.501973 -0.361429 -0.335352 + C 7.537265 -1.118399 -0.633218 + H 7.173119 -1.008513 -1.660871 + C 8.159162 -2.508314 -0.455297 + H 8.991421 -2.652029 -1.153196 + H 8.526845 -2.651792 0.566799 + H 7.407422 -3.274040 -0.662121 + C 6.277666 -0.984263 0.235440 + O 5.195446 -1.405504 -0.181728 + N 6.423594 -0.424388 1.457671 + H 7.334153 -0.069855 1.719582 + C 5.284807 -0.224777 2.349511 + H 4.818536 -1.194833 2.545784 + C 5.747206 0.397877 3.670510 + H 6.463801 -0.256724 4.178173 + H 6.214119 1.375842 3.505437 + H 4.885421 0.538038 4.327588 + C 4.164919 0.625362 1.716195 + O 3.000328 0.437881 2.074372 + N 4.522280 1.581764 0.826609 + H 5.474591 1.625014 0.470970 + C 3.500291 2.404354 0.180193 + H 2.832205 2.786165 0.955987 + C 4.146596 3.573995 -0.569955 + H 4.680080 4.226508 0.128957 + H 4.856061 3.220207 -1.324836 + H 3.369540 4.161488 -1.066484 + C 2.585126 1.588777 -0.756654 + O 1.397881 1.892272 -0.876667 + N 3.169774 0.583889 -1.457546 + H 4.104532 0.285092 -1.204381 + C 2.377190 -0.300935 -2.308184 + H 1.733898 0.320762 -2.935000 + C 3.294087 -1.157482 -3.187894 + H 3.886907 -0.519727 -3.852268 + H 3.976293 -1.759852 -2.578454 + H 2.690626 -1.830345 -3.803875 + C 1.400340 -1.172646 -1.492598 + O 0.257734 -1.377337 -1.900520 + N 1.873738 -1.692833 -0.331737 + H 2.829992 -1.510067 -0.049347 + C 1.000081 -2.452037 0.559726 + H 0.541659 -3.269593 -0.003867 + C 1.802567 -3.011641 1.738178 + H 2.598359 -3.675115 1.381332 + H 2.250540 -2.201829 2.324476 + H 1.142223 -3.587804 2.392592 + C -0.193941 -1.604631 1.052225 + O -1.324711 -2.085613 1.101343 + N 0.081916 -0.330128 1.430306 + H 1.039624 0.007421 1.444532 + C -0.987074 0.553225 1.883881 + H -1.543670 0.062821 2.688262 + C -0.402970 1.880536 2.380093 + H 0.291758 1.706875 3.208710 + H 0.132760 2.395064 1.575206 + H -1.209817 2.529685 2.732382 + C -2.039873 0.795994 0.783401 + O -3.240961 0.798521 1.068997 + N -1.575988 1.025609 -0.465078 + H -0.574467 1.062356 -0.632830 + C -2.483552 1.278757 -1.581246 + H -3.173704 2.081736 -1.303657 + C -1.683230 1.679219 -2.825583 + H -1.088800 2.577807 -2.630680 + H -1.008449 0.869019 -3.122113 + H -2.371771 1.882474 -3.650240 + C -3.396572 0.077804 -1.905225 + O -4.516642 0.267824 -2.382992 + N -2.892877 -1.155893 -1.673628 + H -1.936038 -1.258046 -1.352096 + C -3.684036 -2.354440 -1.927997 + H -4.158345 -2.257672 -2.909086 + C -2.783914 -3.594505 -1.898832 + H -2.007058 -3.524699 -2.667758 + H -2.299159 -3.693222 -0.921278 + H -3.391625 -4.484060 -2.083894 + C -4.864771 -2.539039 -0.947254 + O -5.813731 -3.243761 -1.273094 + N -4.742764 -1.930456 0.264110 + H -3.885395 -1.433915 0.476369 + C -5.769244 -2.030610 1.289123 + H -6.412029 -2.867118 1.007285 + C -5.138845 -2.291378 2.665667 + H -4.574560 -3.229335 2.654086 + H -4.452398 -1.479962 2.936467 + H -5.922917 -2.352288 3.425801 + C -6.715228 -0.812742 1.388245 + O -7.831656 -0.957590 1.877446 + C -7.017915 2.576594 0.004862 + O -7.482596 3.709438 0.137089 + N -6.560870 2.100100 -1.176987 + H -6.180940 1.164035 -1.245283 + C -6.608530 2.899661 -2.385893 + H -6.373039 3.940424 -2.146648 + H -5.876202 2.497876 -3.088887 + H -7.603474 2.878942 -2.850766 + N -6.224543 0.388253 0.959431 + H -5.228210 0.463473 0.773592 + C -6.948380 1.628277 1.217780 + H -7.978744 1.325616 1.429870 + C -6.390690 2.372408 2.440601 + H -6.521157 1.762080 3.340006 + H -5.321137 2.576675 2.312687 + H -6.916509 3.321924 2.564284 + &END COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-pol/ethanol_cg.inp b/tests/Fist/regtest-pol/ethanol_cg.inp index 2e9976cd25..d430810abb 100644 --- a/tests/Fist/regtest-pol/ethanol_cg.inp +++ b/tests/Fist/regtest-pol/ethanol_cg.inp @@ -1,134 +1,135 @@ &GLOBAL - PROJECT ethanol_cg PRINT_LEVEL MEDIUM + PROJECT ethanol_cg RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 1.0 - RCUT_NB 80.00 - &END SPLINE - &NONBONDED - &LENNARD-JONES - ATOMS H H - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS H C - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS H N - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS H O - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS C C - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS C N - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS C O - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS N N - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS N O - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS O O - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &END NONBONDED - # parameters are complete rubbish, this is just a test - &CHARGE - ATOM H - CHARGE 0.15 - &END CHARGE - &CHARGE - ATOM C - CHARGE 0.0 #0.00757575757575757575 - &END CHARGE - &CHARGE - ATOM N - CHARGE -0.3 - &END CHARGE - &CHARGE - ATOM O - CHARGE -0.5 - &END CHARGE - &DIPOLE - ATOM H - APOL 0.26 - &END DIPOLE - &DIPOLE - ATOM C - APOL 0.26 - &END DIPOLE - &DIPOLE - ATOM N - APOL 0.10 - &END DIPOLE - &DIPOLE - ATOM O - APOL 0.22 - &END DIPOLE - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE EWALD - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &MULTIPOLES T - MAX_MULTIPOLE_EXPANSION DIPOLE - POL_SCF CONJUGATE_GRADIENT - EPS_POL 1.0e-6 - MAX_IPOL_ITER 100 - &END MULTIPOLES - &END EWALD + &FORCEFIELD + # parameters are complete rubbish, this is just a test + &CHARGE + ATOM H + CHARGE 0.15 + &END CHARGE + &CHARGE + ATOM C + CHARGE 0.0 #0.00757575757575757575 + &END CHARGE + &CHARGE + ATOM N + CHARGE -0.3 + &END CHARGE + &CHARGE + ATOM O + CHARGE -0.5 + &END CHARGE + &DIPOLE + APOL 0.26 + ATOM H + &END DIPOLE + &DIPOLE + APOL 0.26 + ATOM C + &END DIPOLE + &DIPOLE + APOL 0.10 + ATOM N + &END DIPOLE + &DIPOLE + APOL 0.22 + ATOM O + &END DIPOLE + &NONBONDED + &LENNARD-JONES + ATOMS H H + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS H C + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS H N + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS H O + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS C C + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS C N + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS C O + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS N N + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS N O + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS O O + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &END NONBONDED + &SPLINE + EMAX_SPLINE 1.0 + RCUT_NB 80.00 + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE EWALD + GMAX 25 + O_SPLINE 6 + &MULTIPOLES T + EPS_POL 1.0e-6 + MAX_IPOL_ITER 100 + MAX_MULTIPOLE_EXPANSION DIPOLE + POL_SCF CONJUGATE_GRADIENT + &END MULTIPOLES + &END EWALD &END POISSON &END MM - &SUBSYS - &CELL - ABC 40.0 40.0 40.0 - PERIODIC NONE - &END CELL - &COORD - H -2.134027 0.421639 -0.021685 - O 1.104337 -0.329925 -0.000382 - C -1.260295 -0.241283 0.000244 - C 0.021182 0.572065 -0.000169 - H 1.893041 0.194734 0.005734 - H -1.323976 -0.904457 -0.872387 - H 0.072154 1.227787 -0.891747 - H -1.343152 -0.872863 0.894426 - H 0.071795 1.228552 0.890830 - &END COORD - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 40.0 40.0 40.0 + PERIODIC NONE + &END CELL + &COORD + H -2.134027 0.421639 -0.021685 + O 1.104337 -0.329925 -0.000382 + C -1.260295 -0.241283 0.000244 + C 0.021182 0.572065 -0.000169 + H 1.893041 0.194734 0.005734 + H -1.323976 -0.904457 -0.872387 + H 0.072154 1.227787 -0.891747 + H -1.343152 -0.872863 0.894426 + H 0.071795 1.228552 0.890830 + &END COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-pol/ethanol_sc.inp b/tests/Fist/regtest-pol/ethanol_sc.inp index 3e134e9a91..796b0693fc 100644 --- a/tests/Fist/regtest-pol/ethanol_sc.inp +++ b/tests/Fist/regtest-pol/ethanol_sc.inp @@ -1,134 +1,135 @@ &GLOBAL - PROJECT ethanol_sc PRINT_LEVEL MEDIUM + PROJECT ethanol_sc RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 1.0 - RCUT_NB 80.00 - &END SPLINE - &NONBONDED - &LENNARD-JONES - ATOMS H H - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS H C - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS H N - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS H O - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS C C - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS C N - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS C O - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS N N - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS N O - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS O O - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &END NONBONDED - # parameters are complete rubbish, this is just a test - &CHARGE - ATOM H - CHARGE 0.15 - &END CHARGE - &CHARGE - ATOM C - CHARGE 0.0 #0.00757575757575757575 - &END CHARGE - &CHARGE - ATOM N - CHARGE -0.3 - &END CHARGE - &CHARGE - ATOM O - CHARGE -0.5 - &END CHARGE - &DIPOLE - ATOM H - APOL 0.26 - &END DIPOLE - &DIPOLE - ATOM C - APOL 0.26 - &END DIPOLE - &DIPOLE - ATOM N - APOL 0.10 - &END DIPOLE - &DIPOLE - ATOM O - APOL 0.22 - &END DIPOLE - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE EWALD - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &MULTIPOLES T - MAX_MULTIPOLE_EXPANSION DIPOLE - POL_SCF SELF_CONSISTENT - EPS_POL 1.0e-6 - MAX_IPOL_ITER 100 - &END MULTIPOLES - &END EWALD + &FORCEFIELD + # parameters are complete rubbish, this is just a test + &CHARGE + ATOM H + CHARGE 0.15 + &END CHARGE + &CHARGE + ATOM C + CHARGE 0.0 #0.00757575757575757575 + &END CHARGE + &CHARGE + ATOM N + CHARGE -0.3 + &END CHARGE + &CHARGE + ATOM O + CHARGE -0.5 + &END CHARGE + &DIPOLE + APOL 0.26 + ATOM H + &END DIPOLE + &DIPOLE + APOL 0.26 + ATOM C + &END DIPOLE + &DIPOLE + APOL 0.10 + ATOM N + &END DIPOLE + &DIPOLE + APOL 0.22 + ATOM O + &END DIPOLE + &NONBONDED + &LENNARD-JONES + ATOMS H H + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS H C + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS H N + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS H O + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS C C + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS C N + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS C O + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS N N + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS N O + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS O O + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &END NONBONDED + &SPLINE + EMAX_SPLINE 1.0 + RCUT_NB 80.00 + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE EWALD + GMAX 25 + O_SPLINE 6 + &MULTIPOLES T + EPS_POL 1.0e-6 + MAX_IPOL_ITER 100 + MAX_MULTIPOLE_EXPANSION DIPOLE + POL_SCF SELF_CONSISTENT + &END MULTIPOLES + &END EWALD &END POISSON &END MM - &SUBSYS - &CELL - ABC 40.0 40.0 40.0 - PERIODIC NONE - &END CELL - &COORD - H -2.134027 0.421639 -0.021685 - O 1.104337 -0.329925 -0.000382 - C -1.260295 -0.241283 0.000244 - C 0.021182 0.572065 -0.000169 - H 1.893041 0.194734 0.005734 - H -1.323976 -0.904457 -0.872387 - H 0.072154 1.227787 -0.891747 - H -1.343152 -0.872863 0.894426 - H 0.071795 1.228552 0.890830 - &END COORD - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 40.0 40.0 40.0 + PERIODIC NONE + &END CELL + &COORD + H -2.134027 0.421639 -0.021685 + O 1.104337 -0.329925 -0.000382 + C -1.260295 -0.241283 0.000244 + C 0.021182 0.572065 -0.000169 + H 1.893041 0.194734 0.005734 + H -1.323976 -0.904457 -0.872387 + H 0.072154 1.227787 -0.891747 + H -1.343152 -0.872863 0.894426 + H 0.071795 1.228552 0.890830 + &END COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-pol/fli_small1.inp b/tests/Fist/regtest-pol/fli_small1.inp index 39e7f34899..f3236c719b 100644 --- a/tests/Fist/regtest-pol/fli_small1.inp +++ b/tests/Fist/regtest-pol/fli_small1.inp @@ -1,99 +1,100 @@ &GLOBAL - PROJECT fli_small1 - PREFERRED_FFT_LIBRARY FFTW + PREFERRED_FFT_LIBRARY FFTW PRINT_LEVEL LOW PROGRAM_NAME CP2K + PROJECT fli_small1 RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL - METHOD FIST - &MM - &FORCEFIELD - &SPLINE - R0_NB 0.1 - EMAX_SPLINE 20.0 - &END SPLINE - &NONBONDED - &BMHFTD - atoms F F - A 181.8373 - B 4.2833 - C 0.329381 - D 0.922357 - BD 3.59048 - RCUT 9.36643 - &END BMHFTD - &BMHFTD - atoms Li F - A 20.4158478 - B 3.87854 - C 0.0 - D 0.0 - BD 0.0 - RCUT 9.36643 - &END BMHFTD - &BMHFTD - atoms Li Li - A 195.910854 - B 8.03542 - C 0.0 - D 0.0 - BD 0.0 - RCUT 9.36643 - &END BMHFTD - &END NONBONDED - &CHARGE - atom F - CHARGE -1.0000 - &END CHARGE - &CHARGE - atom Li - CHARGE 1.000 - &END CHARGE - &DIPOLE - atom F - APOL 1.05043 - &DAMPING - TYPE Tang-Toennies + METHOD FIST + &MM + &FORCEFIELD + &CHARGE + ATOM F + CHARGE -1.0000 + &END CHARGE + &CHARGE + ATOM Li + CHARGE 1.000 + &END CHARGE + &DIPOLE + APOL 1.05043 + ATOM F + &DAMPING ATOM Li BIJ 3.412667396 - ORDER 4 CIJ 1.397150266 - &END DAMPING - &END DIPOLE - &END FORCEFIELD - &POISSON - &EWALD - GMAX 7 - &MULTIPOLES T - MAX_MULTIPOLE_EXPANSION DIPOLE - POL_SCF CONJUGATE_GRADIENT - EPS_POL 1.0e-6 - MAX_IPOL_ITER 100 - &END MULTIPOLES - &END EWALD + ORDER 4 + TYPE Tang-Toennies + &END DAMPING + &END DIPOLE + &NONBONDED + &BMHFTD + A 181.8373 + ATOMS F F + B 4.2833 + BD 3.59048 + C 0.329381 + D 0.922357 + RCUT 9.36643 + &END BMHFTD + &BMHFTD + A 20.4158478 + ATOMS Li F + B 3.87854 + BD 0.0 + C 0.0 + D 0.0 + RCUT 9.36643 + &END BMHFTD + &BMHFTD + A 195.910854 + ATOMS Li Li + B 8.03542 + BD 0.0 + C 0.0 + D 0.0 + RCUT 9.36643 + &END BMHFTD + &END NONBONDED + &SPLINE + EMAX_SPLINE 20.0 + R0_NB 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + GMAX 7 + &MULTIPOLES T + EPS_POL 1.0e-6 + MAX_IPOL_ITER 100 + MAX_MULTIPOLE_EXPANSION DIPOLE + POL_SCF CONJUGATE_GRADIENT + &END MULTIPOLES + &END EWALD &END POISSON &PRINT &ITER_INFO LOW &END ITER_INFO &END PRINT &END MM - &SUBSYS + &SUBSYS &CELL ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL &COORD - F 0.0 0.0 0.0 - Li 0.0 0.0 0.5 + F 0.0 0.0 0.0 + Li 0.0 0.0 0.5 &END COORD &KIND F ELEMENT F - MASS 18.99840 + MASS 18.99840 &END KIND &KIND Li ELEMENT Li - MASS 6.941 + MASS 6.941 &END KIND - &END SUBSYS - &END FORCE_EVAL + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-pol/fli_small2.inp b/tests/Fist/regtest-pol/fli_small2.inp index ba6c42a87b..5f5f6e433f 100644 --- a/tests/Fist/regtest-pol/fli_small2.inp +++ b/tests/Fist/regtest-pol/fli_small2.inp @@ -1,99 +1,100 @@ &GLOBAL - PROJECT fli_small2 - PREFERRED_FFT_LIBRARY FFTW + PREFERRED_FFT_LIBRARY FFTW PRINT_LEVEL LOW PROGRAM_NAME CP2K + PROJECT fli_small2 RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL - METHOD FIST - &MM - &FORCEFIELD - &SPLINE - R0_NB 0.1 - EMAX_SPLINE 20.0 - &END SPLINE - &NONBONDED - &BMHFTD - atoms F F - A 181.8373 - B 4.2833 - C 0.329381 - D 0.922357 - BD 3.59048 - RCUT 9.36643 - &END BMHFTD - &BMHFTD - atoms Li F - A 20.4158478 - B 3.87854 - C 0.0 - D 0.0 - BD 0.0 - RCUT 9.36643 - &END BMHFTD - &BMHFTD - atoms Li Li - A 195.910854 - B 8.03542 - C 0.0 - D 0.0 - BD 0.0 - RCUT 9.36643 - &END BMHFTD - &END NONBONDED - &CHARGE - atom F - CHARGE -1.0000 - &END CHARGE - &CHARGE - atom Li - CHARGE 1.000 - &END CHARGE - &DIPOLE - atom F - APOL 1.05043 - &DAMPING - TYPE Tang-Toennies + METHOD FIST + &MM + &FORCEFIELD + &CHARGE + ATOM F + CHARGE -1.0000 + &END CHARGE + &CHARGE + ATOM Li + CHARGE 1.000 + &END CHARGE + &DIPOLE + APOL 1.05043 + ATOM F + &DAMPING ATOM Li BIJ 3.412667396 - ORDER 4 CIJ 1.397150266 - &END DAMPING - &END DIPOLE - &END FORCEFIELD - &POISSON - &EWALD - GMAX 7 - &MULTIPOLES T - MAX_MULTIPOLE_EXPANSION DIPOLE - POL_SCF CONJUGATE_GRADIENT - EPS_POL 1.0e-6 - MAX_IPOL_ITER 100 - &END MULTIPOLES - &END EWALD + ORDER 4 + TYPE Tang-Toennies + &END DAMPING + &END DIPOLE + &NONBONDED + &BMHFTD + A 181.8373 + ATOMS F F + B 4.2833 + BD 3.59048 + C 0.329381 + D 0.922357 + RCUT 9.36643 + &END BMHFTD + &BMHFTD + A 20.4158478 + ATOMS Li F + B 3.87854 + BD 0.0 + C 0.0 + D 0.0 + RCUT 9.36643 + &END BMHFTD + &BMHFTD + A 195.910854 + ATOMS Li Li + B 8.03542 + BD 0.0 + C 0.0 + D 0.0 + RCUT 9.36643 + &END BMHFTD + &END NONBONDED + &SPLINE + EMAX_SPLINE 20.0 + R0_NB 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + GMAX 7 + &MULTIPOLES T + EPS_POL 1.0e-6 + MAX_IPOL_ITER 100 + MAX_MULTIPOLE_EXPANSION DIPOLE + POL_SCF CONJUGATE_GRADIENT + &END MULTIPOLES + &END EWALD &END POISSON &PRINT &ITER_INFO LOW &END ITER_INFO &END PRINT &END MM - &SUBSYS + &SUBSYS &CELL ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL &COORD - F 0.0 0.0 0.0 - Li 0.0 0.0 2.0 + F 0.0 0.0 0.0 + Li 0.0 0.0 2.0 &END COORD &KIND F ELEMENT F - MASS 18.99840 + MASS 18.99840 &END KIND &KIND Li ELEMENT Li - MASS 6.941 + MASS 6.941 &END KIND - &END SUBSYS - &END FORCE_EVAL + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-pol/fli_small3.inp b/tests/Fist/regtest-pol/fli_small3.inp index f86c627e07..41da60ee1f 100644 --- a/tests/Fist/regtest-pol/fli_small3.inp +++ b/tests/Fist/regtest-pol/fli_small3.inp @@ -1,99 +1,100 @@ &GLOBAL - PROJECT fli_small3 - PREFERRED_FFT_LIBRARY FFTW + PREFERRED_FFT_LIBRARY FFTW PRINT_LEVEL LOW PROGRAM_NAME CP2K + PROJECT fli_small3 RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL - METHOD FIST - &MM - &FORCEFIELD - &SPLINE - R0_NB 0.1 - EMAX_SPLINE 20.0 - &END SPLINE - &NONBONDED - &BMHFTD - atoms F F - A 181.8373 - B 4.2833 - C 0.329381 - D 0.922357 - BD 3.59048 - RCUT 9.36643 - &END BMHFTD - &BMHFTD - atoms Li F - A 20.4158478 - B 3.87854 - C 0.0 - D 0.0 - BD 0.0 - RCUT 9.36643 - &END BMHFTD - &BMHFTD - atoms Li Li - A 195.910854 - B 8.03542 - C 0.0 - D 0.0 - BD 0.0 - RCUT 9.36643 - &END BMHFTD - &END NONBONDED - &CHARGE - atom F - CHARGE -1.0000 - &END CHARGE - &CHARGE - atom Li - CHARGE 1.000 - &END CHARGE - &DIPOLE - atom F - APOL 1.05043 - &DAMPING - TYPE Tang-Toennies + METHOD FIST + &MM + &FORCEFIELD + &CHARGE + ATOM F + CHARGE -1.0000 + &END CHARGE + &CHARGE + ATOM Li + CHARGE 1.000 + &END CHARGE + &DIPOLE + APOL 1.05043 + ATOM F + &DAMPING ATOM Li BIJ 3.412667396 - ORDER 4 CIJ 1.397150266 - &END DAMPING - &END DIPOLE - &END FORCEFIELD - &POISSON - &EWALD - GMAX 7 - &MULTIPOLES T - MAX_MULTIPOLE_EXPANSION DIPOLE - POL_SCF CONJUGATE_GRADIENT - EPS_POL 1.0e-6 - MAX_IPOL_ITER 100 - &END MULTIPOLES - &END EWALD + ORDER 4 + TYPE Tang-Toennies + &END DAMPING + &END DIPOLE + &NONBONDED + &BMHFTD + A 181.8373 + ATOMS F F + B 4.2833 + BD 3.59048 + C 0.329381 + D 0.922357 + RCUT 9.36643 + &END BMHFTD + &BMHFTD + A 20.4158478 + ATOMS Li F + B 3.87854 + BD 0.0 + C 0.0 + D 0.0 + RCUT 9.36643 + &END BMHFTD + &BMHFTD + A 195.910854 + ATOMS Li Li + B 8.03542 + BD 0.0 + C 0.0 + D 0.0 + RCUT 9.36643 + &END BMHFTD + &END NONBONDED + &SPLINE + EMAX_SPLINE 20.0 + R0_NB 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + GMAX 7 + &MULTIPOLES T + EPS_POL 1.0e-6 + MAX_IPOL_ITER 100 + MAX_MULTIPOLE_EXPANSION DIPOLE + POL_SCF CONJUGATE_GRADIENT + &END MULTIPOLES + &END EWALD &END POISSON &PRINT &ITER_INFO LOW &END ITER_INFO &END PRINT &END MM - &SUBSYS + &SUBSYS &CELL ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL &COORD - F 0.0 0.0 0.0 - Li 0.0 0.0 4.0 + F 0.0 0.0 0.0 + Li 0.0 0.0 4.0 &END COORD &KIND F ELEMENT F - MASS 18.99840 + MASS 18.99840 &END KIND &KIND Li ELEMENT Li - MASS 6.941 + MASS 6.941 &END KIND - &END SUBSYS - &END FORCE_EVAL + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-pol/flibe.inp b/tests/Fist/regtest-pol/flibe.inp index 587e1c0e89..e12644602a 100644 --- a/tests/Fist/regtest-pol/flibe.inp +++ b/tests/Fist/regtest-pol/flibe.inp @@ -1,178 +1,180 @@ - &GLOBAL +&GLOBAL + BLACS_GRID SQUARE + PREFERRED_FFT_LIBRARY FFTW + PRINT_LEVEL LOW + PROGRAM_NAME CP2K PROJECT flibe - BLACS_GRID SQUARE - PREFERRED_FFT_LIBRARY FFTW - PRINT_LEVEL LOW - PROGRAM_NAME CP2K - RUN_TYPE MD - &END GLOBAL - &MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 0.5 - TEMPERATURE 1200.0 - TEMP_TOL 100 - &END MD - &PRINT - &TRAJECTORY LOW - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES LOW - &EACH - MD 1 - &END EACH - &END VELOCITIES - &FORCES - &EACH - MD 1 - &END EACH - &END FORCES - &END PRINT - &END MOTION + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 1200.0 + TEMP_TOL 100 + TIMESTEP 0.5 + &END MD + &PRINT + &FORCES + &EACH + MD 1 + &END EACH + &END FORCES + &TRAJECTORY LOW + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES LOW + &EACH + MD 1 + &END EACH + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL - METHOD FIST - &MM - &FORCEFIELD - &SPLINE - R0_NB 0.1 - EMAX_SPLINE 20.0 - &END SPLINE - &NONBONDED - &BMHFTD - atoms F F - A 181.8373 - B 4.2833 - C 0.329381 - D 0.922357 - BD 3.59048 - RCUT 9.36643 - &END BMHFTD - &BMHFTD - atoms Be F - A 41.71686 - B 4.25909 - C 0.0 - D 0.0 - BD 0.0 - RCUT 9.36643 - &END BMHFTD - &BMHFTD - atoms Li F - A 20.4158478 - B 3.87854 - C 0.0 - D 0.0 - BD 0.0 - RCUT 9.36643 - &END BMHFTD - &BMHFTD - atoms Be Be - A 106.163668 - B 7.452 - C 0.0 - D 0.0 - BD 0.0 - RCUT 9.36643 - &END BMHFTD - &BMHFTD - atoms Be Li - A 0.0 - B 1.0 - C 0.0 - D 0.0 - BD 0.0 - RCUT 9.36643 - &END BMHFTD - &BMHFTD - atoms Li Li - A 195.910854 - B 8.03542 - C 0.0 - D 0.0 - BD 0.0 - RCUT 9.36643 - &END BMHFTD - &END NONBONDED - &CHARGE - atom F - CHARGE -1.0000 - &END CHARGE - &CHARGE - atom Be - CHARGE 2.000 - &END CHARGE - &CHARGE - atom Li - CHARGE 1.000 - &END CHARGE - &DIPOLE - atom F - APOL 1.05043 - &DAMPING - TYPE Tang-Toennies + METHOD FIST + &MM + &FORCEFIELD + &CHARGE + ATOM F + CHARGE -1.0000 + &END CHARGE + &CHARGE + ATOM Be + CHARGE 2.000 + &END CHARGE + &CHARGE + ATOM Li + CHARGE 1.000 + &END CHARGE + &DIPOLE + APOL 1.05043 + ATOM F + &DAMPING ATOM Be BIJ 3.370974464 - ORDER 4 CIJ 0.991725167 - &END DAMPING - &DAMPING + ORDER 4 TYPE Tang-Toennies + &END DAMPING + &DAMPING ATOM Li BIJ 3.412667396 - ORDER 4 CIJ 1.397150266 - &END DAMPING - &END DIPOLE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE EWALD - ALPHA 0.316 - GMAX 7 - O_SPLINE 6 - &MULTIPOLES T - MAX_MULTIPOLE_EXPANSION DIPOLE - POL_SCF CONJUGATE_GRADIENT - EPS_POL 1.0e-6 - MAX_IPOL_ITER 100 - &END MULTIPOLES - &END EWALD + ORDER 4 + TYPE Tang-Toennies + &END DAMPING + &END DIPOLE + &NONBONDED + &BMHFTD + A 181.8373 + ATOMS F F + B 4.2833 + BD 3.59048 + C 0.329381 + D 0.922357 + RCUT 9.36643 + &END BMHFTD + &BMHFTD + A 41.71686 + ATOMS Be F + B 4.25909 + BD 0.0 + C 0.0 + D 0.0 + RCUT 9.36643 + &END BMHFTD + &BMHFTD + A 20.4158478 + ATOMS Li F + B 3.87854 + BD 0.0 + C 0.0 + D 0.0 + RCUT 9.36643 + &END BMHFTD + &BMHFTD + A 106.163668 + ATOMS Be Be + B 7.452 + BD 0.0 + C 0.0 + D 0.0 + RCUT 9.36643 + &END BMHFTD + &BMHFTD + A 0.0 + ATOMS Be Li + B 1.0 + BD 0.0 + C 0.0 + D 0.0 + RCUT 9.36643 + &END BMHFTD + &BMHFTD + A 195.910854 + ATOMS Li Li + B 8.03542 + BD 0.0 + C 0.0 + D 0.0 + RCUT 9.36643 + &END BMHFTD + &END NONBONDED + &SPLINE + EMAX_SPLINE 20.0 + R0_NB 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA 0.316 + EWALD_TYPE EWALD + GMAX 7 + O_SPLINE 6 + &MULTIPOLES T + EPS_POL 1.0e-6 + MAX_IPOL_ITER 100 + MAX_MULTIPOLE_EXPANSION DIPOLE + POL_SCF CONJUGATE_GRADIENT + &END MULTIPOLES + &END EWALD &END POISSON &PRINT &ITER_INFO LOW &END ITER_INFO - &END + &END PRINT &END MM - &SUBSYS + &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - F 0.1070207770 4.7805803378 4.2319187284 - F -0.4452193764 9.2664540536 -4.8366328290 - F 7.3827842755 -0.7244458144 7.8413127339 - F -3.1470062918 0.6662785537 -0.8553166496 - F 8.6031113587 2.2277338600 2.5593342094 - F 5.8243778395 -4.2288145862 -2.1365686153 - Be 4.2898323382 13.3460656398 6.7977248002 - Be 4.4133437935 -0.3198192029 -3.3756731913 - Li 10.2291563003 6.4894116478 13.1249780628 - Li -14.1619614361 -7.0206696349 13.2855175234 + F 0.1070207770 4.7805803378 4.2319187284 + F -0.4452193764 9.2664540536 -4.8366328290 + F 7.3827842755 -0.7244458144 7.8413127339 + F -3.1470062918 0.6662785537 -0.8553166496 + F 8.6031113587 2.2277338600 2.5593342094 + F 5.8243778395 -4.2288145862 -2.1365686153 + Be 4.2898323382 13.3460656398 6.7977248002 + Be 4.4133437935 -0.3198192029 -3.3756731913 + Li 10.2291563003 6.4894116478 13.1249780628 + Li -14.1619614361 -7.0206696349 13.2855175234 &END COORD &KIND F ELEMENT F - MASS 18.99840 + MASS 18.99840 &END KIND &KIND Be ELEMENT Be - MASS 9.01218 + MASS 9.01218 &END KIND &KIND Li ELEMENT Li - MASS 6.941 + MASS 6.941 &END KIND - &END SUBSYS - &END FORCE_EVAL + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-pol/nacl_cg.inp b/tests/Fist/regtest-pol/nacl_cg.inp index 28a6691455..0e9296fb2a 100644 --- a/tests/Fist/regtest-pol/nacl_cg.inp +++ b/tests/Fist/regtest-pol/nacl_cg.inp @@ -1,1073 +1,1074 @@ &GLOBAL - PROJECT nacl_cg PRINT_LEVEL MEDIUM + PROJECT nacl_cg RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 1.0 - RCUT_NB 12.00 - &END SPLINE - &NONBONDED - &LENNARD-JONES - ATOMS Na Na - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Na Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Cl Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &END NONBONDED - &CHARGE - ATOM Na - CHARGE 1.0 - &END CHARGE - &CHARGE - ATOM Cl - CHARGE -1.0 - &END CHARGE - &DIPOLE - ATOM Na - APOL 0.0 - &END DIPOLE - &DIPOLE - ATOM Cl - APOL 2.368 - &END DIPOLE - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE EWALD - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &MULTIPOLES T - MAX_MULTIPOLE_EXPANSION DIPOLE - POL_SCF CONJUGATE_GRADIENT - EPS_POL 1.0e-6 - MAX_IPOL_ITER 100 - &END MULTIPOLES - &END EWALD + &FORCEFIELD + &CHARGE + ATOM Na + CHARGE 1.0 + &END CHARGE + &CHARGE + ATOM Cl + CHARGE -1.0 + &END CHARGE + &DIPOLE + APOL 0.0 + ATOM Na + &END DIPOLE + &DIPOLE + APOL 2.368 + ATOM Cl + &END DIPOLE + &NONBONDED + &LENNARD-JONES + ATOMS Na Na + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Na Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Cl Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &END NONBONDED + &SPLINE + EMAX_SPLINE 1.0 + RCUT_NB 12.00 + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE EWALD + GMAX 25 + O_SPLINE 6 + &MULTIPOLES T + EPS_POL 1.0e-6 + MAX_IPOL_ITER 100 + MAX_MULTIPOLE_EXPANSION DIPOLE + POL_SCF CONJUGATE_GRADIENT + &END MULTIPOLES + &END EWALD &END POISSON &END MM - &SUBSYS - &CELL - ABC 40.0 40.0 40.0 - PERIODIC NONE - &END CELL - &COORD - Na 0.000000000 0.000000000 0.000000000 - Na 0.000000000 2.819447275 2.819447275 - Na 2.819447275 0.000000000 2.819447275 - Na 2.819447275 2.819447275 0.000000000 - Cl 2.819447275 2.819447275 2.819447275 - Cl 2.819447275 0.000000000 0.000000000 - Cl 0.000000000 2.819447275 0.000000000 - Cl 0.000000000 0.000000000 2.819447275 - Na 0.000000000 0.000000000 5.638894550 - Na 0.000000000 2.819447275 8.458341824 - Na 2.819447275 0.000000000 8.458341824 - Na 2.819447275 2.819447275 5.638894550 - Cl 2.819447275 2.819447275 8.458341824 - Cl 2.819447275 0.000000000 5.638894550 - Cl 0.000000000 2.819447275 5.638894550 - Cl 0.000000000 0.000000000 8.458341824 - Na 0.000000000 0.000000000 11.277789099 - Na 0.000000000 2.819447275 14.097236374 - Na 2.819447275 0.000000000 14.097236374 - Na 2.819447275 2.819447275 11.277789099 - Cl 2.819447275 2.819447275 14.097236374 - Cl 2.819447275 0.000000000 11.277789099 - Cl 0.000000000 2.819447275 11.277789099 - Cl 0.000000000 0.000000000 14.097236374 - Na 0.000000000 0.000000000 16.916683649 - Na 0.000000000 2.819447275 19.736130924 - Na 2.819447275 0.000000000 19.736130924 - Na 2.819447275 2.819447275 16.916683649 - Cl 2.819447275 2.819447275 19.736130924 - Cl 2.819447275 0.000000000 16.916683649 - Cl 0.000000000 2.819447275 16.916683649 - Cl 0.000000000 0.000000000 19.736130924 - Na 0.000000000 0.000000000 22.555578199 - Na 0.000000000 2.819447275 25.375025473 - Na 2.819447275 0.000000000 25.375025473 - Na 2.819447275 2.819447275 22.555578199 - Cl 2.819447275 2.819447275 25.375025473 - Cl 2.819447275 0.000000000 22.555578199 - Cl 0.000000000 2.819447275 22.555578199 - Cl 0.000000000 0.000000000 25.375025473 - Na 0.000000000 5.638894550 0.000000000 - Na 0.000000000 8.458341824 2.819447275 - Na 2.819447275 5.638894550 2.819447275 - Na 2.819447275 8.458341824 0.000000000 - Cl 2.819447275 8.458341824 2.819447275 - Cl 2.819447275 5.638894550 0.000000000 - Cl 0.000000000 8.458341824 0.000000000 - Cl 0.000000000 5.638894550 2.819447275 - Na 0.000000000 5.638894550 5.638894550 - Na 0.000000000 8.458341824 8.458341824 - Na 2.819447275 5.638894550 8.458341824 - Na 2.819447275 8.458341824 5.638894550 - Cl 2.819447275 8.458341824 8.458341824 - Cl 2.819447275 5.638894550 5.638894550 - Cl 0.000000000 8.458341824 5.638894550 - Cl 0.000000000 5.638894550 8.458341824 - Na 0.000000000 5.638894550 11.277789099 - Na 0.000000000 8.458341824 14.097236374 - Na 2.819447275 5.638894550 14.097236374 - Na 2.819447275 8.458341824 11.277789099 - Cl 2.819447275 8.458341824 14.097236374 - Cl 2.819447275 5.638894550 11.277789099 - Cl 0.000000000 8.458341824 11.277789099 - Cl 0.000000000 5.638894550 14.097236374 - Na 0.000000000 5.638894550 16.916683649 - Na 0.000000000 8.458341824 19.736130924 - Na 2.819447275 5.638894550 19.736130924 - Na 2.819447275 8.458341824 16.916683649 - Cl 2.819447275 8.458341824 19.736130924 - Cl 2.819447275 5.638894550 16.916683649 - Cl 0.000000000 8.458341824 16.916683649 - Cl 0.000000000 5.638894550 19.736130924 - Na 0.000000000 5.638894550 22.555578199 - Na 0.000000000 8.458341824 25.375025473 - Na 2.819447275 5.638894550 25.375025473 - Na 2.819447275 8.458341824 22.555578199 - Cl 2.819447275 8.458341824 25.375025473 - Cl 2.819447275 5.638894550 22.555578199 - Cl 0.000000000 8.458341824 22.555578199 - Cl 0.000000000 5.638894550 25.375025473 - Na 0.000000000 11.277789099 0.000000000 - Na 0.000000000 14.097236374 2.819447275 - Na 2.819447275 11.277789099 2.819447275 - Na 2.819447275 14.097236374 0.000000000 - Cl 2.819447275 14.097236374 2.819447275 - Cl 2.819447275 11.277789099 0.000000000 - Cl 0.000000000 14.097236374 0.000000000 - Cl 0.000000000 11.277789099 2.819447275 - Na 0.000000000 11.277789099 5.638894550 - Na 0.000000000 14.097236374 8.458341824 - Na 2.819447275 11.277789099 8.458341824 - Na 2.819447275 14.097236374 5.638894550 - Cl 2.819447275 14.097236374 8.458341824 - Cl 2.819447275 11.277789099 5.638894550 - Cl 0.000000000 14.097236374 5.638894550 - Cl 0.000000000 11.277789099 8.458341824 - Na 0.000000000 11.277789099 11.277789099 - Na 0.000000000 14.097236374 14.097236374 - Na 2.819447275 11.277789099 14.097236374 - Na 2.819447275 14.097236374 11.277789099 - Cl 2.819447275 14.097236374 14.097236374 - Cl 2.819447275 11.277789099 11.277789099 - Cl 0.000000000 14.097236374 11.277789099 - Cl 0.000000000 11.277789099 14.097236374 - Na 0.000000000 11.277789099 16.916683649 - Na 0.000000000 14.097236374 19.736130924 - Na 2.819447275 11.277789099 19.736130924 - Na 2.819447275 14.097236374 16.916683649 - Cl 2.819447275 14.097236374 19.736130924 - Cl 2.819447275 11.277789099 16.916683649 - Cl 0.000000000 14.097236374 16.916683649 - Cl 0.000000000 11.277789099 19.736130924 - Na 0.000000000 11.277789099 22.555578199 - Na 0.000000000 14.097236374 25.375025473 - Na 2.819447275 11.277789099 25.375025473 - Na 2.819447275 14.097236374 22.555578199 - Cl 2.819447275 14.097236374 25.375025473 - Cl 2.819447275 11.277789099 22.555578199 - Cl 0.000000000 14.097236374 22.555578199 - Cl 0.000000000 11.277789099 25.375025473 - Na 0.000000000 16.916683649 0.000000000 - Na 0.000000000 19.736130924 2.819447275 - Na 2.819447275 16.916683649 2.819447275 - Na 2.819447275 19.736130924 0.000000000 - Cl 2.819447275 19.736130924 2.819447275 - Cl 2.819447275 16.916683649 0.000000000 - Cl 0.000000000 19.736130924 0.000000000 - Cl 0.000000000 16.916683649 2.819447275 - Na 0.000000000 16.916683649 5.638894550 - Na 0.000000000 19.736130924 8.458341824 - Na 2.819447275 16.916683649 8.458341824 - Na 2.819447275 19.736130924 5.638894550 - Cl 2.819447275 19.736130924 8.458341824 - Cl 2.819447275 16.916683649 5.638894550 - Cl 0.000000000 19.736130924 5.638894550 - Cl 0.000000000 16.916683649 8.458341824 - Na 0.000000000 16.916683649 11.277789099 - Na 0.000000000 19.736130924 14.097236374 - Na 2.819447275 16.916683649 14.097236374 - Na 2.819447275 19.736130924 11.277789099 - Cl 2.819447275 19.736130924 14.097236374 - Cl 2.819447275 16.916683649 11.277789099 - Cl 0.000000000 19.736130924 11.277789099 - Cl 0.000000000 16.916683649 14.097236374 - Na 0.000000000 16.916683649 16.916683649 - Na 0.000000000 19.736130924 19.736130924 - Na 2.819447275 16.916683649 19.736130924 - Na 2.819447275 19.736130924 16.916683649 - Cl 2.819447275 19.736130924 19.736130924 - Cl 2.819447275 16.916683649 16.916683649 - Cl 0.000000000 19.736130924 16.916683649 - Cl 0.000000000 16.916683649 19.736130924 - Na 0.000000000 16.916683649 22.555578199 - Na 0.000000000 19.736130924 25.375025473 - Na 2.819447275 16.916683649 25.375025473 - Na 2.819447275 19.736130924 22.555578199 - Cl 2.819447275 19.736130924 25.375025473 - Cl 2.819447275 16.916683649 22.555578199 - Cl 0.000000000 19.736130924 22.555578199 - Cl 0.000000000 16.916683649 25.375025473 - Na 0.000000000 22.555578199 0.000000000 - Na 0.000000000 25.375025473 2.819447275 - Na 2.819447275 22.555578199 2.819447275 - Na 2.819447275 25.375025473 0.000000000 - Cl 2.819447275 25.375025473 2.819447275 - Cl 2.819447275 22.555578199 0.000000000 - Cl 0.000000000 25.375025473 0.000000000 - Cl 0.000000000 22.555578199 2.819447275 - Na 0.000000000 22.555578199 5.638894550 - Na 0.000000000 25.375025473 8.458341824 - Na 2.819447275 22.555578199 8.458341824 - Na 2.819447275 25.375025473 5.638894550 - Cl 2.819447275 25.375025473 8.458341824 - Cl 2.819447275 22.555578199 5.638894550 - Cl 0.000000000 25.375025473 5.638894550 - Cl 0.000000000 22.555578199 8.458341824 - Na 0.000000000 22.555578199 11.277789099 - Na 0.000000000 25.375025473 14.097236374 - Na 2.819447275 22.555578199 14.097236374 - Na 2.819447275 25.375025473 11.277789099 - Cl 2.819447275 25.375025473 14.097236374 - Cl 2.819447275 22.555578199 11.277789099 - Cl 0.000000000 25.375025473 11.277789099 - Cl 0.000000000 22.555578199 14.097236374 - Na 0.000000000 22.555578199 16.916683649 - Na 0.000000000 25.375025473 19.736130924 - Na 2.819447275 22.555578199 19.736130924 - Na 2.819447275 25.375025473 16.916683649 - Cl 2.819447275 25.375025473 19.736130924 - Cl 2.819447275 22.555578199 16.916683649 - Cl 0.000000000 25.375025473 16.916683649 - Cl 0.000000000 22.555578199 19.736130924 - Na 0.000000000 22.555578199 22.555578199 - Na 0.000000000 25.375025473 25.375025473 - Na 2.819447275 22.555578199 25.375025473 - Na 2.819447275 25.375025473 22.555578199 - Cl 2.819447275 25.375025473 25.375025473 - Cl 2.819447275 22.555578199 22.555578199 - Cl 0.000000000 25.375025473 22.555578199 - Cl 0.000000000 22.555578199 25.375025473 - Na 5.638894550 0.000000000 0.000000000 - Na 5.638894550 2.819447275 2.819447275 - Na 8.458341824 0.000000000 2.819447275 - Na 8.458341824 2.819447275 0.000000000 - Cl 8.458341824 2.819447275 2.819447275 - Cl 8.458341824 0.000000000 0.000000000 - Cl 5.638894550 2.819447275 0.000000000 - Cl 5.638894550 0.000000000 2.819447275 - Na 5.638894550 0.000000000 5.638894550 - Na 5.638894550 2.819447275 8.458341824 - Na 8.458341824 0.000000000 8.458341824 - Na 8.458341824 2.819447275 5.638894550 - Cl 8.458341824 2.819447275 8.458341824 - Cl 8.458341824 0.000000000 5.638894550 - Cl 5.638894550 2.819447275 5.638894550 - Cl 5.638894550 0.000000000 8.458341824 - Na 5.638894550 0.000000000 11.277789099 - Na 5.638894550 2.819447275 14.097236374 - Na 8.458341824 0.000000000 14.097236374 - Na 8.458341824 2.819447275 11.277789099 - Cl 8.458341824 2.819447275 14.097236374 - Cl 8.458341824 0.000000000 11.277789099 - Cl 5.638894550 2.819447275 11.277789099 - Cl 5.638894550 0.000000000 14.097236374 - Na 5.638894550 0.000000000 16.916683649 - Na 5.638894550 2.819447275 19.736130924 - Na 8.458341824 0.000000000 19.736130924 - Na 8.458341824 2.819447275 16.916683649 - Cl 8.458341824 2.819447275 19.736130924 - Cl 8.458341824 0.000000000 16.916683649 - Cl 5.638894550 2.819447275 16.916683649 - Cl 5.638894550 0.000000000 19.736130924 - Na 5.638894550 0.000000000 22.555578199 - Na 5.638894550 2.819447275 25.375025473 - Na 8.458341824 0.000000000 25.375025473 - Na 8.458341824 2.819447275 22.555578199 - Cl 8.458341824 2.819447275 25.375025473 - Cl 8.458341824 0.000000000 22.555578199 - Cl 5.638894550 2.819447275 22.555578199 - Cl 5.638894550 0.000000000 25.375025473 - Na 5.638894550 5.638894550 0.000000000 - Na 5.638894550 8.458341824 2.819447275 - Na 8.458341824 5.638894550 2.819447275 - Na 8.458341824 8.458341824 0.000000000 - Cl 8.458341824 8.458341824 2.819447275 - Cl 8.458341824 5.638894550 0.000000000 - Cl 5.638894550 8.458341824 0.000000000 - Cl 5.638894550 5.638894550 2.819447275 - Na 5.638894550 5.638894550 5.638894550 - Na 5.638894550 8.458341824 8.458341824 - Na 8.458341824 5.638894550 8.458341824 - Na 8.458341824 8.458341824 5.638894550 - Cl 8.458341824 8.458341824 8.458341824 - Cl 8.458341824 5.638894550 5.638894550 - Cl 5.638894550 8.458341824 5.638894550 - Cl 5.638894550 5.638894550 8.458341824 - Na 5.638894550 5.638894550 11.277789099 - Na 5.638894550 8.458341824 14.097236374 - Na 8.458341824 5.638894550 14.097236374 - Na 8.458341824 8.458341824 11.277789099 - Cl 8.458341824 8.458341824 14.097236374 - Cl 8.458341824 5.638894550 11.277789099 - Cl 5.638894550 8.458341824 11.277789099 - Cl 5.638894550 5.638894550 14.097236374 - Na 5.638894550 5.638894550 16.916683649 - Na 5.638894550 8.458341824 19.736130924 - Na 8.458341824 5.638894550 19.736130924 - Na 8.458341824 8.458341824 16.916683649 - Cl 8.458341824 8.458341824 19.736130924 - Cl 8.458341824 5.638894550 16.916683649 - Cl 5.638894550 8.458341824 16.916683649 - Cl 5.638894550 5.638894550 19.736130924 - Na 5.638894550 5.638894550 22.555578199 - Na 5.638894550 8.458341824 25.375025473 - Na 8.458341824 5.638894550 25.375025473 - Na 8.458341824 8.458341824 22.555578199 - Cl 8.458341824 8.458341824 25.375025473 - Cl 8.458341824 5.638894550 22.555578199 - Cl 5.638894550 8.458341824 22.555578199 - Cl 5.638894550 5.638894550 25.375025473 - Na 5.638894550 11.277789099 0.000000000 - Na 5.638894550 14.097236374 2.819447275 - Na 8.458341824 11.277789099 2.819447275 - Na 8.458341824 14.097236374 0.000000000 - Cl 8.458341824 14.097236374 2.819447275 - Cl 8.458341824 11.277789099 0.000000000 - Cl 5.638894550 14.097236374 0.000000000 - Cl 5.638894550 11.277789099 2.819447275 - Na 5.638894550 11.277789099 5.638894550 - Na 5.638894550 14.097236374 8.458341824 - Na 8.458341824 11.277789099 8.458341824 - Na 8.458341824 14.097236374 5.638894550 - Cl 8.458341824 14.097236374 8.458341824 - Cl 8.458341824 11.277789099 5.638894550 - Cl 5.638894550 14.097236374 5.638894550 - Cl 5.638894550 11.277789099 8.458341824 - Na 5.638894550 11.277789099 11.277789099 - Na 5.638894550 14.097236374 14.097236374 - Na 8.458341824 11.277789099 14.097236374 - Na 8.458341824 14.097236374 11.277789099 - Cl 8.458341824 14.097236374 14.097236374 - Cl 8.458341824 11.277789099 11.277789099 - Cl 5.638894550 14.097236374 11.277789099 - Cl 5.638894550 11.277789099 14.097236374 - Na 5.638894550 11.277789099 16.916683649 - Na 5.638894550 14.097236374 19.736130924 - Na 8.458341824 11.277789099 19.736130924 - Na 8.458341824 14.097236374 16.916683649 - Cl 8.458341824 14.097236374 19.736130924 - Cl 8.458341824 11.277789099 16.916683649 - Cl 5.638894550 14.097236374 16.916683649 - Cl 5.638894550 11.277789099 19.736130924 - Na 5.638894550 11.277789099 22.555578199 - Na 5.638894550 14.097236374 25.375025473 - Na 8.458341824 11.277789099 25.375025473 - Na 8.458341824 14.097236374 22.555578199 - Cl 8.458341824 14.097236374 25.375025473 - Cl 8.458341824 11.277789099 22.555578199 - Cl 5.638894550 14.097236374 22.555578199 - Cl 5.638894550 11.277789099 25.375025473 - Na 5.638894550 16.916683649 0.000000000 - Na 5.638894550 19.736130924 2.819447275 - Na 8.458341824 16.916683649 2.819447275 - Na 8.458341824 19.736130924 0.000000000 - Cl 8.458341824 19.736130924 2.819447275 - Cl 8.458341824 16.916683649 0.000000000 - Cl 5.638894550 19.736130924 0.000000000 - Cl 5.638894550 16.916683649 2.819447275 - Na 5.638894550 16.916683649 5.638894550 - Na 5.638894550 19.736130924 8.458341824 - Na 8.458341824 16.916683649 8.458341824 - Na 8.458341824 19.736130924 5.638894550 - Cl 8.458341824 19.736130924 8.458341824 - Cl 8.458341824 16.916683649 5.638894550 - Cl 5.638894550 19.736130924 5.638894550 - Cl 5.638894550 16.916683649 8.458341824 - Na 5.638894550 16.916683649 11.277789099 - Na 5.638894550 19.736130924 14.097236374 - Na 8.458341824 16.916683649 14.097236374 - Na 8.458341824 19.736130924 11.277789099 - Cl 8.458341824 19.736130924 14.097236374 - Cl 8.458341824 16.916683649 11.277789099 - Cl 5.638894550 19.736130924 11.277789099 - Cl 5.638894550 16.916683649 14.097236374 - Na 5.638894550 16.916683649 16.916683649 - Na 5.638894550 19.736130924 19.736130924 - Na 8.458341824 16.916683649 19.736130924 - Na 8.458341824 19.736130924 16.916683649 - Cl 8.458341824 19.736130924 19.736130924 - Cl 8.458341824 16.916683649 16.916683649 - Cl 5.638894550 19.736130924 16.916683649 - Cl 5.638894550 16.916683649 19.736130924 - Na 5.638894550 16.916683649 22.555578199 - Na 5.638894550 19.736130924 25.375025473 - Na 8.458341824 16.916683649 25.375025473 - Na 8.458341824 19.736130924 22.555578199 - Cl 8.458341824 19.736130924 25.375025473 - Cl 8.458341824 16.916683649 22.555578199 - Cl 5.638894550 19.736130924 22.555578199 - Cl 5.638894550 16.916683649 25.375025473 - Na 5.638894550 22.555578199 0.000000000 - Na 5.638894550 25.375025473 2.819447275 - Na 8.458341824 22.555578199 2.819447275 - Na 8.458341824 25.375025473 0.000000000 - Cl 8.458341824 25.375025473 2.819447275 - Cl 8.458341824 22.555578199 0.000000000 - Cl 5.638894550 25.375025473 0.000000000 - Cl 5.638894550 22.555578199 2.819447275 - Na 5.638894550 22.555578199 5.638894550 - Na 5.638894550 25.375025473 8.458341824 - Na 8.458341824 22.555578199 8.458341824 - Na 8.458341824 25.375025473 5.638894550 - Cl 8.458341824 25.375025473 8.458341824 - Cl 8.458341824 22.555578199 5.638894550 - Cl 5.638894550 25.375025473 5.638894550 - Cl 5.638894550 22.555578199 8.458341824 - Na 5.638894550 22.555578199 11.277789099 - Na 5.638894550 25.375025473 14.097236374 - Na 8.458341824 22.555578199 14.097236374 - Na 8.458341824 25.375025473 11.277789099 - Cl 8.458341824 25.375025473 14.097236374 - Cl 8.458341824 22.555578199 11.277789099 - Cl 5.638894550 25.375025473 11.277789099 - Cl 5.638894550 22.555578199 14.097236374 - Na 5.638894550 22.555578199 16.916683649 - Na 5.638894550 25.375025473 19.736130924 - Na 8.458341824 22.555578199 19.736130924 - Na 8.458341824 25.375025473 16.916683649 - Cl 8.458341824 25.375025473 19.736130924 - Cl 8.458341824 22.555578199 16.916683649 - Cl 5.638894550 25.375025473 16.916683649 - Cl 5.638894550 22.555578199 19.736130924 - Na 5.638894550 22.555578199 22.555578199 - Na 5.638894550 25.375025473 25.375025473 - Na 8.458341824 22.555578199 25.375025473 - Na 8.458341824 25.375025473 22.555578199 - Cl 8.458341824 25.375025473 25.375025473 - Cl 8.458341824 22.555578199 22.555578199 - Cl 5.638894550 25.375025473 22.555578199 - Cl 5.638894550 22.555578199 25.375025473 - Na 11.277789099 0.000000000 0.000000000 - Na 11.277789099 2.819447275 2.819447275 - Na 14.097236374 0.000000000 2.819447275 - Na 14.097236374 2.819447275 0.000000000 - Cl 14.097236374 2.819447275 2.819447275 - Cl 14.097236374 0.000000000 0.000000000 - Cl 11.277789099 2.819447275 0.000000000 - Cl 11.277789099 0.000000000 2.819447275 - Na 11.277789099 0.000000000 5.638894550 - Na 11.277789099 2.819447275 8.458341824 - Na 14.097236374 0.000000000 8.458341824 - Na 14.097236374 2.819447275 5.638894550 - Cl 14.097236374 2.819447275 8.458341824 - Cl 14.097236374 0.000000000 5.638894550 - Cl 11.277789099 2.819447275 5.638894550 - Cl 11.277789099 0.000000000 8.458341824 - Na 11.277789099 0.000000000 11.277789099 - Na 11.277789099 2.819447275 14.097236374 - Na 14.097236374 0.000000000 14.097236374 - Na 14.097236374 2.819447275 11.277789099 - Cl 14.097236374 2.819447275 14.097236374 - Cl 14.097236374 0.000000000 11.277789099 - Cl 11.277789099 2.819447275 11.277789099 - Cl 11.277789099 0.000000000 14.097236374 - Na 11.277789099 0.000000000 16.916683649 - Na 11.277789099 2.819447275 19.736130924 - Na 14.097236374 0.000000000 19.736130924 - Na 14.097236374 2.819447275 16.916683649 - Cl 14.097236374 2.819447275 19.736130924 - Cl 14.097236374 0.000000000 16.916683649 - Cl 11.277789099 2.819447275 16.916683649 - Cl 11.277789099 0.000000000 19.736130924 - Na 11.277789099 0.000000000 22.555578199 - Na 11.277789099 2.819447275 25.375025473 - Na 14.097236374 0.000000000 25.375025473 - Na 14.097236374 2.819447275 22.555578199 - Cl 14.097236374 2.819447275 25.375025473 - Cl 14.097236374 0.000000000 22.555578199 - Cl 11.277789099 2.819447275 22.555578199 - Cl 11.277789099 0.000000000 25.375025473 - Na 11.277789099 5.638894550 0.000000000 - Na 11.277789099 8.458341824 2.819447275 - Na 14.097236374 5.638894550 2.819447275 - Na 14.097236374 8.458341824 0.000000000 - Cl 14.097236374 8.458341824 2.819447275 - Cl 14.097236374 5.638894550 0.000000000 - Cl 11.277789099 8.458341824 0.000000000 - Cl 11.277789099 5.638894550 2.819447275 - Na 11.277789099 5.638894550 5.638894550 - Na 11.277789099 8.458341824 8.458341824 - Na 14.097236374 5.638894550 8.458341824 - Na 14.097236374 8.458341824 5.638894550 - Cl 14.097236374 8.458341824 8.458341824 - Cl 14.097236374 5.638894550 5.638894550 - Cl 11.277789099 8.458341824 5.638894550 - Cl 11.277789099 5.638894550 8.458341824 - Na 11.277789099 5.638894550 11.277789099 - Na 11.277789099 8.458341824 14.097236374 - Na 14.097236374 5.638894550 14.097236374 - Na 14.097236374 8.458341824 11.277789099 - Cl 14.097236374 8.458341824 14.097236374 - Cl 14.097236374 5.638894550 11.277789099 - Cl 11.277789099 8.458341824 11.277789099 - Cl 11.277789099 5.638894550 14.097236374 - Na 11.277789099 5.638894550 16.916683649 - Na 11.277789099 8.458341824 19.736130924 - Na 14.097236374 5.638894550 19.736130924 - Na 14.097236374 8.458341824 16.916683649 - Cl 14.097236374 8.458341824 19.736130924 - Cl 14.097236374 5.638894550 16.916683649 - Cl 11.277789099 8.458341824 16.916683649 - Cl 11.277789099 5.638894550 19.736130924 - Na 11.277789099 5.638894550 22.555578199 - Na 11.277789099 8.458341824 25.375025473 - Na 14.097236374 5.638894550 25.375025473 - Na 14.097236374 8.458341824 22.555578199 - Cl 14.097236374 8.458341824 25.375025473 - Cl 14.097236374 5.638894550 22.555578199 - Cl 11.277789099 8.458341824 22.555578199 - Cl 11.277789099 5.638894550 25.375025473 - Na 11.277789099 11.277789099 0.000000000 - Na 11.277789099 14.097236374 2.819447275 - Na 14.097236374 11.277789099 2.819447275 - Na 14.097236374 14.097236374 0.000000000 - Cl 14.097236374 14.097236374 2.819447275 - Cl 14.097236374 11.277789099 0.000000000 - Cl 11.277789099 14.097236374 0.000000000 - Cl 11.277789099 11.277789099 2.819447275 - Na 11.277789099 11.277789099 5.638894550 - Na 11.277789099 14.097236374 8.458341824 - Na 14.097236374 11.277789099 8.458341824 - Na 14.097236374 14.097236374 5.638894550 - Cl 14.097236374 14.097236374 8.458341824 - Cl 14.097236374 11.277789099 5.638894550 - Cl 11.277789099 14.097236374 5.638894550 - Cl 11.277789099 11.277789099 8.458341824 - Na 11.277789099 11.277789099 11.277789099 - Na 11.277789099 14.097236374 14.097236374 - Na 14.097236374 11.277789099 14.097236374 - Na 14.097236374 14.097236374 11.277789099 - Cl 14.097236374 14.097236374 14.097236374 - Cl 14.097236374 11.277789099 11.277789099 - Cl 11.277789099 14.097236374 11.277789099 - Cl 11.277789099 11.277789099 14.097236374 - Na 11.277789099 11.277789099 16.916683649 - Na 11.277789099 14.097236374 19.736130924 - Na 14.097236374 11.277789099 19.736130924 - Na 14.097236374 14.097236374 16.916683649 - Cl 14.097236374 14.097236374 19.736130924 - Cl 14.097236374 11.277789099 16.916683649 - Cl 11.277789099 14.097236374 16.916683649 - Cl 11.277789099 11.277789099 19.736130924 - Na 11.277789099 11.277789099 22.555578199 - Na 11.277789099 14.097236374 25.375025473 - Na 14.097236374 11.277789099 25.375025473 - Na 14.097236374 14.097236374 22.555578199 - Cl 14.097236374 14.097236374 25.375025473 - Cl 14.097236374 11.277789099 22.555578199 - Cl 11.277789099 14.097236374 22.555578199 - Cl 11.277789099 11.277789099 25.375025473 - Na 11.277789099 16.916683649 0.000000000 - Na 11.277789099 19.736130924 2.819447275 - Na 14.097236374 16.916683649 2.819447275 - Na 14.097236374 19.736130924 0.000000000 - Cl 14.097236374 19.736130924 2.819447275 - Cl 14.097236374 16.916683649 0.000000000 - Cl 11.277789099 19.736130924 0.000000000 - Cl 11.277789099 16.916683649 2.819447275 - Na 11.277789099 16.916683649 5.638894550 - Na 11.277789099 19.736130924 8.458341824 - Na 14.097236374 16.916683649 8.458341824 - Na 14.097236374 19.736130924 5.638894550 - Cl 14.097236374 19.736130924 8.458341824 - Cl 14.097236374 16.916683649 5.638894550 - Cl 11.277789099 19.736130924 5.638894550 - Cl 11.277789099 16.916683649 8.458341824 - Na 11.277789099 16.916683649 11.277789099 - Na 11.277789099 19.736130924 14.097236374 - Na 14.097236374 16.916683649 14.097236374 - Na 14.097236374 19.736130924 11.277789099 - Cl 14.097236374 19.736130924 14.097236374 - Cl 14.097236374 16.916683649 11.277789099 - Cl 11.277789099 19.736130924 11.277789099 - Cl 11.277789099 16.916683649 14.097236374 - Na 11.277789099 16.916683649 16.916683649 - Na 11.277789099 19.736130924 19.736130924 - Na 14.097236374 16.916683649 19.736130924 - Na 14.097236374 19.736130924 16.916683649 - Cl 14.097236374 19.736130924 19.736130924 - Cl 14.097236374 16.916683649 16.916683649 - Cl 11.277789099 19.736130924 16.916683649 - Cl 11.277789099 16.916683649 19.736130924 - Na 11.277789099 16.916683649 22.555578199 - Na 11.277789099 19.736130924 25.375025473 - Na 14.097236374 16.916683649 25.375025473 - Na 14.097236374 19.736130924 22.555578199 - Cl 14.097236374 19.736130924 25.375025473 - Cl 14.097236374 16.916683649 22.555578199 - Cl 11.277789099 19.736130924 22.555578199 - Cl 11.277789099 16.916683649 25.375025473 - Na 11.277789099 22.555578199 0.000000000 - Na 11.277789099 25.375025473 2.819447275 - Na 14.097236374 22.555578199 2.819447275 - Na 14.097236374 25.375025473 0.000000000 - Cl 14.097236374 25.375025473 2.819447275 - Cl 14.097236374 22.555578199 0.000000000 - Cl 11.277789099 25.375025473 0.000000000 - Cl 11.277789099 22.555578199 2.819447275 - Na 11.277789099 22.555578199 5.638894550 - Na 11.277789099 25.375025473 8.458341824 - Na 14.097236374 22.555578199 8.458341824 - Na 14.097236374 25.375025473 5.638894550 - Cl 14.097236374 25.375025473 8.458341824 - Cl 14.097236374 22.555578199 5.638894550 - Cl 11.277789099 25.375025473 5.638894550 - Cl 11.277789099 22.555578199 8.458341824 - Na 11.277789099 22.555578199 11.277789099 - Na 11.277789099 25.375025473 14.097236374 - Na 14.097236374 22.555578199 14.097236374 - Na 14.097236374 25.375025473 11.277789099 - Cl 14.097236374 25.375025473 14.097236374 - Cl 14.097236374 22.555578199 11.277789099 - Cl 11.277789099 25.375025473 11.277789099 - Cl 11.277789099 22.555578199 14.097236374 - Na 11.277789099 22.555578199 16.916683649 - Na 11.277789099 25.375025473 19.736130924 - Na 14.097236374 22.555578199 19.736130924 - Na 14.097236374 25.375025473 16.916683649 - Cl 14.097236374 25.375025473 19.736130924 - Cl 14.097236374 22.555578199 16.916683649 - Cl 11.277789099 25.375025473 16.916683649 - Cl 11.277789099 22.555578199 19.736130924 - Na 11.277789099 22.555578199 22.555578199 - Na 11.277789099 25.375025473 25.375025473 - Na 14.097236374 22.555578199 25.375025473 - Na 14.097236374 25.375025473 22.555578199 - Cl 14.097236374 25.375025473 25.375025473 - Cl 14.097236374 22.555578199 22.555578199 - Cl 11.277789099 25.375025473 22.555578199 - Cl 11.277789099 22.555578199 25.375025473 - Na 16.916683649 0.000000000 0.000000000 - Na 16.916683649 2.819447275 2.819447275 - Na 19.736130924 0.000000000 2.819447275 - Na 19.736130924 2.819447275 0.000000000 - Cl 19.736130924 2.819447275 2.819447275 - Cl 19.736130924 0.000000000 0.000000000 - Cl 16.916683649 2.819447275 0.000000000 - Cl 16.916683649 0.000000000 2.819447275 - Na 16.916683649 0.000000000 5.638894550 - Na 16.916683649 2.819447275 8.458341824 - Na 19.736130924 0.000000000 8.458341824 - Na 19.736130924 2.819447275 5.638894550 - Cl 19.736130924 2.819447275 8.458341824 - Cl 19.736130924 0.000000000 5.638894550 - Cl 16.916683649 2.819447275 5.638894550 - Cl 16.916683649 0.000000000 8.458341824 - Na 16.916683649 0.000000000 11.277789099 - Na 16.916683649 2.819447275 14.097236374 - Na 19.736130924 0.000000000 14.097236374 - Na 19.736130924 2.819447275 11.277789099 - Cl 19.736130924 2.819447275 14.097236374 - Cl 19.736130924 0.000000000 11.277789099 - Cl 16.916683649 2.819447275 11.277789099 - Cl 16.916683649 0.000000000 14.097236374 - Na 16.916683649 0.000000000 16.916683649 - Na 16.916683649 2.819447275 19.736130924 - Na 19.736130924 0.000000000 19.736130924 - Na 19.736130924 2.819447275 16.916683649 - Cl 19.736130924 2.819447275 19.736130924 - Cl 19.736130924 0.000000000 16.916683649 - Cl 16.916683649 2.819447275 16.916683649 - Cl 16.916683649 0.000000000 19.736130924 - Na 16.916683649 0.000000000 22.555578199 - Na 16.916683649 2.819447275 25.375025473 - Na 19.736130924 0.000000000 25.375025473 - Na 19.736130924 2.819447275 22.555578199 - Cl 19.736130924 2.819447275 25.375025473 - Cl 19.736130924 0.000000000 22.555578199 - Cl 16.916683649 2.819447275 22.555578199 - Cl 16.916683649 0.000000000 25.375025473 - Na 16.916683649 5.638894550 0.000000000 - Na 16.916683649 8.458341824 2.819447275 - Na 19.736130924 5.638894550 2.819447275 - Na 19.736130924 8.458341824 0.000000000 - Cl 19.736130924 8.458341824 2.819447275 - Cl 19.736130924 5.638894550 0.000000000 - Cl 16.916683649 8.458341824 0.000000000 - Cl 16.916683649 5.638894550 2.819447275 - Na 16.916683649 5.638894550 5.638894550 - Na 16.916683649 8.458341824 8.458341824 - Na 19.736130924 5.638894550 8.458341824 - Na 19.736130924 8.458341824 5.638894550 - Cl 19.736130924 8.458341824 8.458341824 - Cl 19.736130924 5.638894550 5.638894550 - Cl 16.916683649 8.458341824 5.638894550 - Cl 16.916683649 5.638894550 8.458341824 - Na 16.916683649 5.638894550 11.277789099 - Na 16.916683649 8.458341824 14.097236374 - Na 19.736130924 5.638894550 14.097236374 - Na 19.736130924 8.458341824 11.277789099 - Cl 19.736130924 8.458341824 14.097236374 - Cl 19.736130924 5.638894550 11.277789099 - Cl 16.916683649 8.458341824 11.277789099 - Cl 16.916683649 5.638894550 14.097236374 - Na 16.916683649 5.638894550 16.916683649 - Na 16.916683649 8.458341824 19.736130924 - Na 19.736130924 5.638894550 19.736130924 - Na 19.736130924 8.458341824 16.916683649 - Cl 19.736130924 8.458341824 19.736130924 - Cl 19.736130924 5.638894550 16.916683649 - Cl 16.916683649 8.458341824 16.916683649 - Cl 16.916683649 5.638894550 19.736130924 - Na 16.916683649 5.638894550 22.555578199 - Na 16.916683649 8.458341824 25.375025473 - Na 19.736130924 5.638894550 25.375025473 - Na 19.736130924 8.458341824 22.555578199 - Cl 19.736130924 8.458341824 25.375025473 - Cl 19.736130924 5.638894550 22.555578199 - Cl 16.916683649 8.458341824 22.555578199 - Cl 16.916683649 5.638894550 25.375025473 - Na 16.916683649 11.277789099 0.000000000 - Na 16.916683649 14.097236374 2.819447275 - Na 19.736130924 11.277789099 2.819447275 - Na 19.736130924 14.097236374 0.000000000 - Cl 19.736130924 14.097236374 2.819447275 - Cl 19.736130924 11.277789099 0.000000000 - Cl 16.916683649 14.097236374 0.000000000 - Cl 16.916683649 11.277789099 2.819447275 - Na 16.916683649 11.277789099 5.638894550 - Na 16.916683649 14.097236374 8.458341824 - Na 19.736130924 11.277789099 8.458341824 - Na 19.736130924 14.097236374 5.638894550 - Cl 19.736130924 14.097236374 8.458341824 - Cl 19.736130924 11.277789099 5.638894550 - Cl 16.916683649 14.097236374 5.638894550 - Cl 16.916683649 11.277789099 8.458341824 - Na 16.916683649 11.277789099 11.277789099 - Na 16.916683649 14.097236374 14.097236374 - Na 19.736130924 11.277789099 14.097236374 - Na 19.736130924 14.097236374 11.277789099 - Cl 19.736130924 14.097236374 14.097236374 - Cl 19.736130924 11.277789099 11.277789099 - Cl 16.916683649 14.097236374 11.277789099 - Cl 16.916683649 11.277789099 14.097236374 - Na 16.916683649 11.277789099 16.916683649 - Na 16.916683649 14.097236374 19.736130924 - Na 19.736130924 11.277789099 19.736130924 - Na 19.736130924 14.097236374 16.916683649 - Cl 19.736130924 14.097236374 19.736130924 - Cl 19.736130924 11.277789099 16.916683649 - Cl 16.916683649 14.097236374 16.916683649 - Cl 16.916683649 11.277789099 19.736130924 - Na 16.916683649 11.277789099 22.555578199 - Na 16.916683649 14.097236374 25.375025473 - Na 19.736130924 11.277789099 25.375025473 - Na 19.736130924 14.097236374 22.555578199 - Cl 19.736130924 14.097236374 25.375025473 - Cl 19.736130924 11.277789099 22.555578199 - Cl 16.916683649 14.097236374 22.555578199 - Cl 16.916683649 11.277789099 25.375025473 - Na 16.916683649 16.916683649 0.000000000 - Na 16.916683649 19.736130924 2.819447275 - Na 19.736130924 16.916683649 2.819447275 - Na 19.736130924 19.736130924 0.000000000 - Cl 19.736130924 19.736130924 2.819447275 - Cl 19.736130924 16.916683649 0.000000000 - Cl 16.916683649 19.736130924 0.000000000 - Cl 16.916683649 16.916683649 2.819447275 - Na 16.916683649 16.916683649 5.638894550 - Na 16.916683649 19.736130924 8.458341824 - Na 19.736130924 16.916683649 8.458341824 - Na 19.736130924 19.736130924 5.638894550 - Cl 19.736130924 19.736130924 8.458341824 - Cl 19.736130924 16.916683649 5.638894550 - Cl 16.916683649 19.736130924 5.638894550 - Cl 16.916683649 16.916683649 8.458341824 - Na 16.916683649 16.916683649 11.277789099 - Na 16.916683649 19.736130924 14.097236374 - Na 19.736130924 16.916683649 14.097236374 - Na 19.736130924 19.736130924 11.277789099 - Cl 19.736130924 19.736130924 14.097236374 - Cl 19.736130924 16.916683649 11.277789099 - Cl 16.916683649 19.736130924 11.277789099 - Cl 16.916683649 16.916683649 14.097236374 - Na 16.916683649 16.916683649 16.916683649 - Na 16.916683649 19.736130924 19.736130924 - Na 19.736130924 16.916683649 19.736130924 - Na 19.736130924 19.736130924 16.916683649 - Cl 19.736130924 19.736130924 19.736130924 - Cl 19.736130924 16.916683649 16.916683649 - Cl 16.916683649 19.736130924 16.916683649 - Cl 16.916683649 16.916683649 19.736130924 - Na 16.916683649 16.916683649 22.555578199 - Na 16.916683649 19.736130924 25.375025473 - Na 19.736130924 16.916683649 25.375025473 - Na 19.736130924 19.736130924 22.555578199 - Cl 19.736130924 19.736130924 25.375025473 - Cl 19.736130924 16.916683649 22.555578199 - Cl 16.916683649 19.736130924 22.555578199 - Cl 16.916683649 16.916683649 25.375025473 - Na 16.916683649 22.555578199 0.000000000 - Na 16.916683649 25.375025473 2.819447275 - Na 19.736130924 22.555578199 2.819447275 - Na 19.736130924 25.375025473 0.000000000 - Cl 19.736130924 25.375025473 2.819447275 - Cl 19.736130924 22.555578199 0.000000000 - Cl 16.916683649 25.375025473 0.000000000 - Cl 16.916683649 22.555578199 2.819447275 - Na 16.916683649 22.555578199 5.638894550 - Na 16.916683649 25.375025473 8.458341824 - Na 19.736130924 22.555578199 8.458341824 - Na 19.736130924 25.375025473 5.638894550 - Cl 19.736130924 25.375025473 8.458341824 - Cl 19.736130924 22.555578199 5.638894550 - Cl 16.916683649 25.375025473 5.638894550 - Cl 16.916683649 22.555578199 8.458341824 - Na 16.916683649 22.555578199 11.277789099 - Na 16.916683649 25.375025473 14.097236374 - Na 19.736130924 22.555578199 14.097236374 - Na 19.736130924 25.375025473 11.277789099 - Cl 19.736130924 25.375025473 14.097236374 - Cl 19.736130924 22.555578199 11.277789099 - Cl 16.916683649 25.375025473 11.277789099 - Cl 16.916683649 22.555578199 14.097236374 - Na 16.916683649 22.555578199 16.916683649 - Na 16.916683649 25.375025473 19.736130924 - Na 19.736130924 22.555578199 19.736130924 - Na 19.736130924 25.375025473 16.916683649 - Cl 19.736130924 25.375025473 19.736130924 - Cl 19.736130924 22.555578199 16.916683649 - Cl 16.916683649 25.375025473 16.916683649 - Cl 16.916683649 22.555578199 19.736130924 - Na 16.916683649 22.555578199 22.555578199 - Na 16.916683649 25.375025473 25.375025473 - Na 19.736130924 22.555578199 25.375025473 - Na 19.736130924 25.375025473 22.555578199 - Cl 19.736130924 25.375025473 25.375025473 - Cl 19.736130924 22.555578199 22.555578199 - Cl 16.916683649 25.375025473 22.555578199 - Cl 16.916683649 22.555578199 25.375025473 - Na 22.555578199 0.000000000 0.000000000 - Na 22.555578199 2.819447275 2.819447275 - Na 25.375025473 0.000000000 2.819447275 - Na 25.375025473 2.819447275 0.000000000 - Cl 25.375025473 2.819447275 2.819447275 - Cl 25.375025473 0.000000000 0.000000000 - Cl 22.555578199 2.819447275 0.000000000 - Cl 22.555578199 0.000000000 2.819447275 - Na 22.555578199 0.000000000 5.638894550 - Na 22.555578199 2.819447275 8.458341824 - Na 25.375025473 0.000000000 8.458341824 - Na 25.375025473 2.819447275 5.638894550 - Cl 25.375025473 2.819447275 8.458341824 - Cl 25.375025473 0.000000000 5.638894550 - Cl 22.555578199 2.819447275 5.638894550 - Cl 22.555578199 0.000000000 8.458341824 - Na 22.555578199 0.000000000 11.277789099 - Na 22.555578199 2.819447275 14.097236374 - Na 25.375025473 0.000000000 14.097236374 - Na 25.375025473 2.819447275 11.277789099 - Cl 25.375025473 2.819447275 14.097236374 - Cl 25.375025473 0.000000000 11.277789099 - Cl 22.555578199 2.819447275 11.277789099 - Cl 22.555578199 0.000000000 14.097236374 - Na 22.555578199 0.000000000 16.916683649 - Na 22.555578199 2.819447275 19.736130924 - Na 25.375025473 0.000000000 19.736130924 - Na 25.375025473 2.819447275 16.916683649 - Cl 25.375025473 2.819447275 19.736130924 - Cl 25.375025473 0.000000000 16.916683649 - Cl 22.555578199 2.819447275 16.916683649 - Cl 22.555578199 0.000000000 19.736130924 - Na 22.555578199 0.000000000 22.555578199 - Na 22.555578199 2.819447275 25.375025473 - Na 25.375025473 0.000000000 25.375025473 - Na 25.375025473 2.819447275 22.555578199 - Cl 25.375025473 2.819447275 25.375025473 - Cl 25.375025473 0.000000000 22.555578199 - Cl 22.555578199 2.819447275 22.555578199 - Cl 22.555578199 0.000000000 25.375025473 - Na 22.555578199 5.638894550 0.000000000 - Na 22.555578199 8.458341824 2.819447275 - Na 25.375025473 5.638894550 2.819447275 - Na 25.375025473 8.458341824 0.000000000 - Cl 25.375025473 8.458341824 2.819447275 - Cl 25.375025473 5.638894550 0.000000000 - Cl 22.555578199 8.458341824 0.000000000 - Cl 22.555578199 5.638894550 2.819447275 - Na 22.555578199 5.638894550 5.638894550 - Na 22.555578199 8.458341824 8.458341824 - Na 25.375025473 5.638894550 8.458341824 - Na 25.375025473 8.458341824 5.638894550 - Cl 25.375025473 8.458341824 8.458341824 - Cl 25.375025473 5.638894550 5.638894550 - Cl 22.555578199 8.458341824 5.638894550 - Cl 22.555578199 5.638894550 8.458341824 - Na 22.555578199 5.638894550 11.277789099 - Na 22.555578199 8.458341824 14.097236374 - Na 25.375025473 5.638894550 14.097236374 - Na 25.375025473 8.458341824 11.277789099 - Cl 25.375025473 8.458341824 14.097236374 - Cl 25.375025473 5.638894550 11.277789099 - Cl 22.555578199 8.458341824 11.277789099 - Cl 22.555578199 5.638894550 14.097236374 - Na 22.555578199 5.638894550 16.916683649 - Na 22.555578199 8.458341824 19.736130924 - Na 25.375025473 5.638894550 19.736130924 - Na 25.375025473 8.458341824 16.916683649 - Cl 25.375025473 8.458341824 19.736130924 - Cl 25.375025473 5.638894550 16.916683649 - Cl 22.555578199 8.458341824 16.916683649 - Cl 22.555578199 5.638894550 19.736130924 - Na 22.555578199 5.638894550 22.555578199 - Na 22.555578199 8.458341824 25.375025473 - Na 25.375025473 5.638894550 25.375025473 - Na 25.375025473 8.458341824 22.555578199 - Cl 25.375025473 8.458341824 25.375025473 - Cl 25.375025473 5.638894550 22.555578199 - Cl 22.555578199 8.458341824 22.555578199 - Cl 22.555578199 5.638894550 25.375025473 - Na 22.555578199 11.277789099 0.000000000 - Na 22.555578199 14.097236374 2.819447275 - Na 25.375025473 11.277789099 2.819447275 - Na 25.375025473 14.097236374 0.000000000 - Cl 25.375025473 14.097236374 2.819447275 - Cl 25.375025473 11.277789099 0.000000000 - Cl 22.555578199 14.097236374 0.000000000 - Cl 22.555578199 11.277789099 2.819447275 - Na 22.555578199 11.277789099 5.638894550 - Na 22.555578199 14.097236374 8.458341824 - Na 25.375025473 11.277789099 8.458341824 - Na 25.375025473 14.097236374 5.638894550 - Cl 25.375025473 14.097236374 8.458341824 - Cl 25.375025473 11.277789099 5.638894550 - Cl 22.555578199 14.097236374 5.638894550 - Cl 22.555578199 11.277789099 8.458341824 - Na 22.555578199 11.277789099 11.277789099 - Na 22.555578199 14.097236374 14.097236374 - Na 25.375025473 11.277789099 14.097236374 - Na 25.375025473 14.097236374 11.277789099 - Cl 25.375025473 14.097236374 14.097236374 - Cl 25.375025473 11.277789099 11.277789099 - Cl 22.555578199 14.097236374 11.277789099 - Cl 22.555578199 11.277789099 14.097236374 - Na 22.555578199 11.277789099 16.916683649 - Na 22.555578199 14.097236374 19.736130924 - Na 25.375025473 11.277789099 19.736130924 - Na 25.375025473 14.097236374 16.916683649 - Cl 25.375025473 14.097236374 19.736130924 - Cl 25.375025473 11.277789099 16.916683649 - Cl 22.555578199 14.097236374 16.916683649 - Cl 22.555578199 11.277789099 19.736130924 - Na 22.555578199 11.277789099 22.555578199 - Na 22.555578199 14.097236374 25.375025473 - Na 25.375025473 11.277789099 25.375025473 - Na 25.375025473 14.097236374 22.555578199 - Cl 25.375025473 14.097236374 25.375025473 - Cl 25.375025473 11.277789099 22.555578199 - Cl 22.555578199 14.097236374 22.555578199 - Cl 22.555578199 11.277789099 25.375025473 - Na 22.555578199 16.916683649 0.000000000 - Na 22.555578199 19.736130924 2.819447275 - Na 25.375025473 16.916683649 2.819447275 - Na 25.375025473 19.736130924 0.000000000 - Cl 25.375025473 19.736130924 2.819447275 - Cl 25.375025473 16.916683649 0.000000000 - Cl 22.555578199 19.736130924 0.000000000 - Cl 22.555578199 16.916683649 2.819447275 - Na 22.555578199 16.916683649 5.638894550 - Na 22.555578199 19.736130924 8.458341824 - Na 25.375025473 16.916683649 8.458341824 - Na 25.375025473 19.736130924 5.638894550 - Cl 25.375025473 19.736130924 8.458341824 - Cl 25.375025473 16.916683649 5.638894550 - Cl 22.555578199 19.736130924 5.638894550 - Cl 22.555578199 16.916683649 8.458341824 - Na 22.555578199 16.916683649 11.277789099 - Na 22.555578199 19.736130924 14.097236374 - Na 25.375025473 16.916683649 14.097236374 - Na 25.375025473 19.736130924 11.277789099 - Cl 25.375025473 19.736130924 14.097236374 - Cl 25.375025473 16.916683649 11.277789099 - Cl 22.555578199 19.736130924 11.277789099 - Cl 22.555578199 16.916683649 14.097236374 - Na 22.555578199 16.916683649 16.916683649 - Na 22.555578199 19.736130924 19.736130924 - Na 25.375025473 16.916683649 19.736130924 - Na 25.375025473 19.736130924 16.916683649 - Cl 25.375025473 19.736130924 19.736130924 - Cl 25.375025473 16.916683649 16.916683649 - Cl 22.555578199 19.736130924 16.916683649 - Cl 22.555578199 16.916683649 19.736130924 - Na 22.555578199 16.916683649 22.555578199 - Na 22.555578199 19.736130924 25.375025473 - Na 25.375025473 16.916683649 25.375025473 - Na 25.375025473 19.736130924 22.555578199 - Cl 25.375025473 19.736130924 25.375025473 - Cl 25.375025473 16.916683649 22.555578199 - Cl 22.555578199 19.736130924 22.555578199 - Cl 22.555578199 16.916683649 25.375025473 - Na 22.555578199 22.555578199 0.000000000 - Na 22.555578199 25.375025473 2.819447275 - Na 25.375025473 22.555578199 2.819447275 - Na 25.375025473 25.375025473 0.000000000 - Cl 25.375025473 25.375025473 2.819447275 - Cl 25.375025473 22.555578199 0.000000000 - Cl 22.555578199 25.375025473 0.000000000 - Cl 22.555578199 22.555578199 2.819447275 - Na 22.555578199 22.555578199 5.638894550 - Na 22.555578199 25.375025473 8.458341824 - Na 25.375025473 22.555578199 8.458341824 - Na 25.375025473 25.375025473 5.638894550 - Cl 25.375025473 25.375025473 8.458341824 - Cl 25.375025473 22.555578199 5.638894550 - Cl 22.555578199 25.375025473 5.638894550 - Cl 22.555578199 22.555578199 8.458341824 - Na 22.555578199 22.555578199 11.277789099 - Na 22.555578199 25.375025473 14.097236374 - Na 25.375025473 22.555578199 14.097236374 - Na 25.375025473 25.375025473 11.277789099 - Cl 25.375025473 25.375025473 14.097236374 - Cl 25.375025473 22.555578199 11.277789099 - Cl 22.555578199 25.375025473 11.277789099 - Cl 22.555578199 22.555578199 14.097236374 - Na 22.555578199 22.555578199 16.916683649 - Na 22.555578199 25.375025473 19.736130924 - Na 25.375025473 22.555578199 19.736130924 - Na 25.375025473 25.375025473 16.916683649 - Cl 25.375025473 25.375025473 19.736130924 - Cl 25.375025473 22.555578199 16.916683649 - Cl 22.555578199 25.375025473 16.916683649 - Cl 22.555578199 22.555578199 19.736130924 - Na 22.555578199 22.555578199 22.555578199 - Na 22.555578199 25.375025473 25.375025473 - Na 25.375025473 22.555578199 25.375025473 - Na 25.375025473 25.375025473 22.555578199 - Cl 25.375025473 25.375025473 25.375025473 - Cl 25.375025473 22.555578199 22.555578199 - Cl 22.555578199 25.375025473 22.555578199 - Cl 22.555578199 22.555578199 25.375025473 - &END COORD - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 40.0 40.0 40.0 + PERIODIC NONE + &END CELL + &COORD + Na 0.000000000 0.000000000 0.000000000 + Na 0.000000000 2.819447275 2.819447275 + Na 2.819447275 0.000000000 2.819447275 + Na 2.819447275 2.819447275 0.000000000 + Cl 2.819447275 2.819447275 2.819447275 + Cl 2.819447275 0.000000000 0.000000000 + Cl 0.000000000 2.819447275 0.000000000 + Cl 0.000000000 0.000000000 2.819447275 + Na 0.000000000 0.000000000 5.638894550 + Na 0.000000000 2.819447275 8.458341824 + Na 2.819447275 0.000000000 8.458341824 + Na 2.819447275 2.819447275 5.638894550 + Cl 2.819447275 2.819447275 8.458341824 + Cl 2.819447275 0.000000000 5.638894550 + Cl 0.000000000 2.819447275 5.638894550 + Cl 0.000000000 0.000000000 8.458341824 + Na 0.000000000 0.000000000 11.277789099 + Na 0.000000000 2.819447275 14.097236374 + Na 2.819447275 0.000000000 14.097236374 + Na 2.819447275 2.819447275 11.277789099 + Cl 2.819447275 2.819447275 14.097236374 + Cl 2.819447275 0.000000000 11.277789099 + Cl 0.000000000 2.819447275 11.277789099 + Cl 0.000000000 0.000000000 14.097236374 + Na 0.000000000 0.000000000 16.916683649 + Na 0.000000000 2.819447275 19.736130924 + Na 2.819447275 0.000000000 19.736130924 + Na 2.819447275 2.819447275 16.916683649 + Cl 2.819447275 2.819447275 19.736130924 + Cl 2.819447275 0.000000000 16.916683649 + Cl 0.000000000 2.819447275 16.916683649 + Cl 0.000000000 0.000000000 19.736130924 + Na 0.000000000 0.000000000 22.555578199 + Na 0.000000000 2.819447275 25.375025473 + Na 2.819447275 0.000000000 25.375025473 + Na 2.819447275 2.819447275 22.555578199 + Cl 2.819447275 2.819447275 25.375025473 + Cl 2.819447275 0.000000000 22.555578199 + Cl 0.000000000 2.819447275 22.555578199 + Cl 0.000000000 0.000000000 25.375025473 + Na 0.000000000 5.638894550 0.000000000 + Na 0.000000000 8.458341824 2.819447275 + Na 2.819447275 5.638894550 2.819447275 + Na 2.819447275 8.458341824 0.000000000 + Cl 2.819447275 8.458341824 2.819447275 + Cl 2.819447275 5.638894550 0.000000000 + Cl 0.000000000 8.458341824 0.000000000 + Cl 0.000000000 5.638894550 2.819447275 + Na 0.000000000 5.638894550 5.638894550 + Na 0.000000000 8.458341824 8.458341824 + Na 2.819447275 5.638894550 8.458341824 + Na 2.819447275 8.458341824 5.638894550 + Cl 2.819447275 8.458341824 8.458341824 + Cl 2.819447275 5.638894550 5.638894550 + Cl 0.000000000 8.458341824 5.638894550 + Cl 0.000000000 5.638894550 8.458341824 + Na 0.000000000 5.638894550 11.277789099 + Na 0.000000000 8.458341824 14.097236374 + Na 2.819447275 5.638894550 14.097236374 + Na 2.819447275 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+ Na 25.375025473 2.819447275 16.916683649 + Cl 25.375025473 2.819447275 19.736130924 + Cl 25.375025473 0.000000000 16.916683649 + Cl 22.555578199 2.819447275 16.916683649 + Cl 22.555578199 0.000000000 19.736130924 + Na 22.555578199 0.000000000 22.555578199 + Na 22.555578199 2.819447275 25.375025473 + Na 25.375025473 0.000000000 25.375025473 + Na 25.375025473 2.819447275 22.555578199 + Cl 25.375025473 2.819447275 25.375025473 + Cl 25.375025473 0.000000000 22.555578199 + Cl 22.555578199 2.819447275 22.555578199 + Cl 22.555578199 0.000000000 25.375025473 + Na 22.555578199 5.638894550 0.000000000 + Na 22.555578199 8.458341824 2.819447275 + Na 25.375025473 5.638894550 2.819447275 + Na 25.375025473 8.458341824 0.000000000 + Cl 25.375025473 8.458341824 2.819447275 + Cl 25.375025473 5.638894550 0.000000000 + Cl 22.555578199 8.458341824 0.000000000 + Cl 22.555578199 5.638894550 2.819447275 + Na 22.555578199 5.638894550 5.638894550 + Na 22.555578199 8.458341824 8.458341824 + Na 25.375025473 5.638894550 8.458341824 + Na 25.375025473 8.458341824 5.638894550 + Cl 25.375025473 8.458341824 8.458341824 + Cl 25.375025473 5.638894550 5.638894550 + Cl 22.555578199 8.458341824 5.638894550 + Cl 22.555578199 5.638894550 8.458341824 + Na 22.555578199 5.638894550 11.277789099 + Na 22.555578199 8.458341824 14.097236374 + Na 25.375025473 5.638894550 14.097236374 + Na 25.375025473 8.458341824 11.277789099 + Cl 25.375025473 8.458341824 14.097236374 + Cl 25.375025473 5.638894550 11.277789099 + Cl 22.555578199 8.458341824 11.277789099 + Cl 22.555578199 5.638894550 14.097236374 + Na 22.555578199 5.638894550 16.916683649 + Na 22.555578199 8.458341824 19.736130924 + Na 25.375025473 5.638894550 19.736130924 + Na 25.375025473 8.458341824 16.916683649 + Cl 25.375025473 8.458341824 19.736130924 + Cl 25.375025473 5.638894550 16.916683649 + Cl 22.555578199 8.458341824 16.916683649 + Cl 22.555578199 5.638894550 19.736130924 + Na 22.555578199 5.638894550 22.555578199 + Na 22.555578199 8.458341824 25.375025473 + Na 25.375025473 5.638894550 25.375025473 + Na 25.375025473 8.458341824 22.555578199 + Cl 25.375025473 8.458341824 25.375025473 + Cl 25.375025473 5.638894550 22.555578199 + Cl 22.555578199 8.458341824 22.555578199 + Cl 22.555578199 5.638894550 25.375025473 + Na 22.555578199 11.277789099 0.000000000 + Na 22.555578199 14.097236374 2.819447275 + Na 25.375025473 11.277789099 2.819447275 + Na 25.375025473 14.097236374 0.000000000 + Cl 25.375025473 14.097236374 2.819447275 + Cl 25.375025473 11.277789099 0.000000000 + Cl 22.555578199 14.097236374 0.000000000 + Cl 22.555578199 11.277789099 2.819447275 + Na 22.555578199 11.277789099 5.638894550 + Na 22.555578199 14.097236374 8.458341824 + Na 25.375025473 11.277789099 8.458341824 + Na 25.375025473 14.097236374 5.638894550 + Cl 25.375025473 14.097236374 8.458341824 + Cl 25.375025473 11.277789099 5.638894550 + Cl 22.555578199 14.097236374 5.638894550 + Cl 22.555578199 11.277789099 8.458341824 + Na 22.555578199 11.277789099 11.277789099 + Na 22.555578199 14.097236374 14.097236374 + Na 25.375025473 11.277789099 14.097236374 + Na 25.375025473 14.097236374 11.277789099 + Cl 25.375025473 14.097236374 14.097236374 + Cl 25.375025473 11.277789099 11.277789099 + Cl 22.555578199 14.097236374 11.277789099 + Cl 22.555578199 11.277789099 14.097236374 + Na 22.555578199 11.277789099 16.916683649 + Na 22.555578199 14.097236374 19.736130924 + Na 25.375025473 11.277789099 19.736130924 + Na 25.375025473 14.097236374 16.916683649 + Cl 25.375025473 14.097236374 19.736130924 + Cl 25.375025473 11.277789099 16.916683649 + Cl 22.555578199 14.097236374 16.916683649 + Cl 22.555578199 11.277789099 19.736130924 + Na 22.555578199 11.277789099 22.555578199 + Na 22.555578199 14.097236374 25.375025473 + Na 25.375025473 11.277789099 25.375025473 + Na 25.375025473 14.097236374 22.555578199 + Cl 25.375025473 14.097236374 25.375025473 + Cl 25.375025473 11.277789099 22.555578199 + Cl 22.555578199 14.097236374 22.555578199 + Cl 22.555578199 11.277789099 25.375025473 + Na 22.555578199 16.916683649 0.000000000 + Na 22.555578199 19.736130924 2.819447275 + Na 25.375025473 16.916683649 2.819447275 + Na 25.375025473 19.736130924 0.000000000 + Cl 25.375025473 19.736130924 2.819447275 + Cl 25.375025473 16.916683649 0.000000000 + Cl 22.555578199 19.736130924 0.000000000 + Cl 22.555578199 16.916683649 2.819447275 + Na 22.555578199 16.916683649 5.638894550 + Na 22.555578199 19.736130924 8.458341824 + Na 25.375025473 16.916683649 8.458341824 + Na 25.375025473 19.736130924 5.638894550 + Cl 25.375025473 19.736130924 8.458341824 + Cl 25.375025473 16.916683649 5.638894550 + Cl 22.555578199 19.736130924 5.638894550 + Cl 22.555578199 16.916683649 8.458341824 + Na 22.555578199 16.916683649 11.277789099 + Na 22.555578199 19.736130924 14.097236374 + Na 25.375025473 16.916683649 14.097236374 + Na 25.375025473 19.736130924 11.277789099 + Cl 25.375025473 19.736130924 14.097236374 + Cl 25.375025473 16.916683649 11.277789099 + Cl 22.555578199 19.736130924 11.277789099 + Cl 22.555578199 16.916683649 14.097236374 + Na 22.555578199 16.916683649 16.916683649 + Na 22.555578199 19.736130924 19.736130924 + Na 25.375025473 16.916683649 19.736130924 + Na 25.375025473 19.736130924 16.916683649 + Cl 25.375025473 19.736130924 19.736130924 + Cl 25.375025473 16.916683649 16.916683649 + Cl 22.555578199 19.736130924 16.916683649 + Cl 22.555578199 16.916683649 19.736130924 + Na 22.555578199 16.916683649 22.555578199 + Na 22.555578199 19.736130924 25.375025473 + Na 25.375025473 16.916683649 25.375025473 + Na 25.375025473 19.736130924 22.555578199 + Cl 25.375025473 19.736130924 25.375025473 + Cl 25.375025473 16.916683649 22.555578199 + Cl 22.555578199 19.736130924 22.555578199 + Cl 22.555578199 16.916683649 25.375025473 + Na 22.555578199 22.555578199 0.000000000 + Na 22.555578199 25.375025473 2.819447275 + Na 25.375025473 22.555578199 2.819447275 + Na 25.375025473 25.375025473 0.000000000 + Cl 25.375025473 25.375025473 2.819447275 + Cl 25.375025473 22.555578199 0.000000000 + Cl 22.555578199 25.375025473 0.000000000 + Cl 22.555578199 22.555578199 2.819447275 + Na 22.555578199 22.555578199 5.638894550 + Na 22.555578199 25.375025473 8.458341824 + Na 25.375025473 22.555578199 8.458341824 + Na 25.375025473 25.375025473 5.638894550 + Cl 25.375025473 25.375025473 8.458341824 + Cl 25.375025473 22.555578199 5.638894550 + Cl 22.555578199 25.375025473 5.638894550 + Cl 22.555578199 22.555578199 8.458341824 + Na 22.555578199 22.555578199 11.277789099 + Na 22.555578199 25.375025473 14.097236374 + Na 25.375025473 22.555578199 14.097236374 + Na 25.375025473 25.375025473 11.277789099 + Cl 25.375025473 25.375025473 14.097236374 + Cl 25.375025473 22.555578199 11.277789099 + Cl 22.555578199 25.375025473 11.277789099 + Cl 22.555578199 22.555578199 14.097236374 + Na 22.555578199 22.555578199 16.916683649 + Na 22.555578199 25.375025473 19.736130924 + Na 25.375025473 22.555578199 19.736130924 + Na 25.375025473 25.375025473 16.916683649 + Cl 25.375025473 25.375025473 19.736130924 + Cl 25.375025473 22.555578199 16.916683649 + Cl 22.555578199 25.375025473 16.916683649 + Cl 22.555578199 22.555578199 19.736130924 + Na 22.555578199 22.555578199 22.555578199 + Na 22.555578199 25.375025473 25.375025473 + Na 25.375025473 22.555578199 25.375025473 + Na 25.375025473 25.375025473 22.555578199 + Cl 25.375025473 25.375025473 25.375025473 + Cl 25.375025473 22.555578199 22.555578199 + Cl 22.555578199 25.375025473 22.555578199 + Cl 22.555578199 22.555578199 25.375025473 + &END COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-pol/nacl_sc.inp b/tests/Fist/regtest-pol/nacl_sc.inp index ae36d4a988..da981d2cad 100644 --- a/tests/Fist/regtest-pol/nacl_sc.inp +++ b/tests/Fist/regtest-pol/nacl_sc.inp @@ -1,1073 +1,1074 @@ &GLOBAL - PROJECT nacl_sc PRINT_LEVEL MEDIUM + PROJECT nacl_sc RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD - &SPLINE - EMAX_SPLINE 1.0 - RCUT_NB 12.00 - &END SPLINE - &NONBONDED - &LENNARD-JONES - ATOMS Na Na - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Na Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &LENNARD-JONES - ATOMS Cl Cl - EPSILON 0.0 - SIGMA 1.0 - &END LENNARD-JONES - &END NONBONDED - &CHARGE - ATOM Na - CHARGE 1.0 - &END CHARGE - &CHARGE - ATOM Cl - CHARGE -1.0 - &END CHARGE - &DIPOLE - ATOM Na - APOL 0.0 - &END DIPOLE - &DIPOLE - ATOM Cl - APOL 2.368 - &END DIPOLE - &END FORCEFIELD - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &EWALD - EWALD_TYPE EWALD - ALPHA 0.3 - GMAX 25 - O_SPLINE 6 - &MULTIPOLES T - MAX_MULTIPOLE_EXPANSION DIPOLE - POL_SCF SELF_CONSISTENT - EPS_POL 1.0e-6 - MAX_IPOL_ITER 100 - &END MULTIPOLES - &END EWALD + &FORCEFIELD + &CHARGE + ATOM Na + CHARGE 1.0 + &END CHARGE + &CHARGE + ATOM Cl + CHARGE -1.0 + &END CHARGE + &DIPOLE + APOL 0.0 + ATOM Na + &END DIPOLE + &DIPOLE + APOL 2.368 + ATOM Cl + &END DIPOLE + &NONBONDED + &LENNARD-JONES + ATOMS Na Na + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Na Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Cl Cl + EPSILON 0.0 + SIGMA 1.0 + &END LENNARD-JONES + &END NONBONDED + &SPLINE + EMAX_SPLINE 1.0 + RCUT_NB 12.00 + &END SPLINE + &END FORCEFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &EWALD + ALPHA 0.3 + EWALD_TYPE EWALD + GMAX 25 + O_SPLINE 6 + &MULTIPOLES T + EPS_POL 1.0e-6 + MAX_IPOL_ITER 100 + MAX_MULTIPOLE_EXPANSION DIPOLE + POL_SCF SELF_CONSISTENT + &END MULTIPOLES + &END EWALD &END POISSON &END MM - &SUBSYS - &CELL - ABC 40.0 40.0 40.0 - PERIODIC NONE - &END CELL - &COORD - Na 0.000000000 0.000000000 0.000000000 - Na 0.000000000 2.819447275 2.819447275 - Na 2.819447275 0.000000000 2.819447275 - Na 2.819447275 2.819447275 0.000000000 - Cl 2.819447275 2.819447275 2.819447275 - Cl 2.819447275 0.000000000 0.000000000 - Cl 0.000000000 2.819447275 0.000000000 - Cl 0.000000000 0.000000000 2.819447275 - Na 0.000000000 0.000000000 5.638894550 - Na 0.000000000 2.819447275 8.458341824 - Na 2.819447275 0.000000000 8.458341824 - Na 2.819447275 2.819447275 5.638894550 - Cl 2.819447275 2.819447275 8.458341824 - Cl 2.819447275 0.000000000 5.638894550 - Cl 0.000000000 2.819447275 5.638894550 - Cl 0.000000000 0.000000000 8.458341824 - Na 0.000000000 0.000000000 11.277789099 - Na 0.000000000 2.819447275 14.097236374 - Na 2.819447275 0.000000000 14.097236374 - Na 2.819447275 2.819447275 11.277789099 - Cl 2.819447275 2.819447275 14.097236374 - Cl 2.819447275 0.000000000 11.277789099 - Cl 0.000000000 2.819447275 11.277789099 - Cl 0.000000000 0.000000000 14.097236374 - Na 0.000000000 0.000000000 16.916683649 - Na 0.000000000 2.819447275 19.736130924 - Na 2.819447275 0.000000000 19.736130924 - Na 2.819447275 2.819447275 16.916683649 - Cl 2.819447275 2.819447275 19.736130924 - Cl 2.819447275 0.000000000 16.916683649 - Cl 0.000000000 2.819447275 16.916683649 - Cl 0.000000000 0.000000000 19.736130924 - Na 0.000000000 0.000000000 22.555578199 - Na 0.000000000 2.819447275 25.375025473 - Na 2.819447275 0.000000000 25.375025473 - Na 2.819447275 2.819447275 22.555578199 - Cl 2.819447275 2.819447275 25.375025473 - Cl 2.819447275 0.000000000 22.555578199 - Cl 0.000000000 2.819447275 22.555578199 - Cl 0.000000000 0.000000000 25.375025473 - Na 0.000000000 5.638894550 0.000000000 - Na 0.000000000 8.458341824 2.819447275 - Na 2.819447275 5.638894550 2.819447275 - Na 2.819447275 8.458341824 0.000000000 - Cl 2.819447275 8.458341824 2.819447275 - Cl 2.819447275 5.638894550 0.000000000 - Cl 0.000000000 8.458341824 0.000000000 - Cl 0.000000000 5.638894550 2.819447275 - Na 0.000000000 5.638894550 5.638894550 - Na 0.000000000 8.458341824 8.458341824 - Na 2.819447275 5.638894550 8.458341824 - Na 2.819447275 8.458341824 5.638894550 - Cl 2.819447275 8.458341824 8.458341824 - Cl 2.819447275 5.638894550 5.638894550 - Cl 0.000000000 8.458341824 5.638894550 - Cl 0.000000000 5.638894550 8.458341824 - Na 0.000000000 5.638894550 11.277789099 - Na 0.000000000 8.458341824 14.097236374 - Na 2.819447275 5.638894550 14.097236374 - Na 2.819447275 8.458341824 11.277789099 - Cl 2.819447275 8.458341824 14.097236374 - Cl 2.819447275 5.638894550 11.277789099 - Cl 0.000000000 8.458341824 11.277789099 - Cl 0.000000000 5.638894550 14.097236374 - Na 0.000000000 5.638894550 16.916683649 - Na 0.000000000 8.458341824 19.736130924 - Na 2.819447275 5.638894550 19.736130924 - Na 2.819447275 8.458341824 16.916683649 - Cl 2.819447275 8.458341824 19.736130924 - Cl 2.819447275 5.638894550 16.916683649 - Cl 0.000000000 8.458341824 16.916683649 - Cl 0.000000000 5.638894550 19.736130924 - Na 0.000000000 5.638894550 22.555578199 - Na 0.000000000 8.458341824 25.375025473 - Na 2.819447275 5.638894550 25.375025473 - Na 2.819447275 8.458341824 22.555578199 - Cl 2.819447275 8.458341824 25.375025473 - Cl 2.819447275 5.638894550 22.555578199 - Cl 0.000000000 8.458341824 22.555578199 - Cl 0.000000000 5.638894550 25.375025473 - Na 0.000000000 11.277789099 0.000000000 - Na 0.000000000 14.097236374 2.819447275 - Na 2.819447275 11.277789099 2.819447275 - Na 2.819447275 14.097236374 0.000000000 - Cl 2.819447275 14.097236374 2.819447275 - Cl 2.819447275 11.277789099 0.000000000 - Cl 0.000000000 14.097236374 0.000000000 - Cl 0.000000000 11.277789099 2.819447275 - Na 0.000000000 11.277789099 5.638894550 - Na 0.000000000 14.097236374 8.458341824 - Na 2.819447275 11.277789099 8.458341824 - Na 2.819447275 14.097236374 5.638894550 - Cl 2.819447275 14.097236374 8.458341824 - Cl 2.819447275 11.277789099 5.638894550 - Cl 0.000000000 14.097236374 5.638894550 - Cl 0.000000000 11.277789099 8.458341824 - Na 0.000000000 11.277789099 11.277789099 - Na 0.000000000 14.097236374 14.097236374 - Na 2.819447275 11.277789099 14.097236374 - Na 2.819447275 14.097236374 11.277789099 - Cl 2.819447275 14.097236374 14.097236374 - Cl 2.819447275 11.277789099 11.277789099 - Cl 0.000000000 14.097236374 11.277789099 - Cl 0.000000000 11.277789099 14.097236374 - Na 0.000000000 11.277789099 16.916683649 - Na 0.000000000 14.097236374 19.736130924 - Na 2.819447275 11.277789099 19.736130924 - Na 2.819447275 14.097236374 16.916683649 - Cl 2.819447275 14.097236374 19.736130924 - Cl 2.819447275 11.277789099 16.916683649 - Cl 0.000000000 14.097236374 16.916683649 - Cl 0.000000000 11.277789099 19.736130924 - Na 0.000000000 11.277789099 22.555578199 - Na 0.000000000 14.097236374 25.375025473 - Na 2.819447275 11.277789099 25.375025473 - Na 2.819447275 14.097236374 22.555578199 - Cl 2.819447275 14.097236374 25.375025473 - Cl 2.819447275 11.277789099 22.555578199 - Cl 0.000000000 14.097236374 22.555578199 - Cl 0.000000000 11.277789099 25.375025473 - Na 0.000000000 16.916683649 0.000000000 - Na 0.000000000 19.736130924 2.819447275 - Na 2.819447275 16.916683649 2.819447275 - Na 2.819447275 19.736130924 0.000000000 - Cl 2.819447275 19.736130924 2.819447275 - Cl 2.819447275 16.916683649 0.000000000 - Cl 0.000000000 19.736130924 0.000000000 - Cl 0.000000000 16.916683649 2.819447275 - Na 0.000000000 16.916683649 5.638894550 - Na 0.000000000 19.736130924 8.458341824 - Na 2.819447275 16.916683649 8.458341824 - Na 2.819447275 19.736130924 5.638894550 - Cl 2.819447275 19.736130924 8.458341824 - Cl 2.819447275 16.916683649 5.638894550 - Cl 0.000000000 19.736130924 5.638894550 - Cl 0.000000000 16.916683649 8.458341824 - Na 0.000000000 16.916683649 11.277789099 - Na 0.000000000 19.736130924 14.097236374 - Na 2.819447275 16.916683649 14.097236374 - Na 2.819447275 19.736130924 11.277789099 - Cl 2.819447275 19.736130924 14.097236374 - Cl 2.819447275 16.916683649 11.277789099 - Cl 0.000000000 19.736130924 11.277789099 - Cl 0.000000000 16.916683649 14.097236374 - Na 0.000000000 16.916683649 16.916683649 - Na 0.000000000 19.736130924 19.736130924 - Na 2.819447275 16.916683649 19.736130924 - Na 2.819447275 19.736130924 16.916683649 - Cl 2.819447275 19.736130924 19.736130924 - Cl 2.819447275 16.916683649 16.916683649 - Cl 0.000000000 19.736130924 16.916683649 - Cl 0.000000000 16.916683649 19.736130924 - Na 0.000000000 16.916683649 22.555578199 - Na 0.000000000 19.736130924 25.375025473 - Na 2.819447275 16.916683649 25.375025473 - Na 2.819447275 19.736130924 22.555578199 - Cl 2.819447275 19.736130924 25.375025473 - Cl 2.819447275 16.916683649 22.555578199 - Cl 0.000000000 19.736130924 22.555578199 - Cl 0.000000000 16.916683649 25.375025473 - Na 0.000000000 22.555578199 0.000000000 - Na 0.000000000 25.375025473 2.819447275 - Na 2.819447275 22.555578199 2.819447275 - Na 2.819447275 25.375025473 0.000000000 - Cl 2.819447275 25.375025473 2.819447275 - Cl 2.819447275 22.555578199 0.000000000 - Cl 0.000000000 25.375025473 0.000000000 - Cl 0.000000000 22.555578199 2.819447275 - Na 0.000000000 22.555578199 5.638894550 - Na 0.000000000 25.375025473 8.458341824 - Na 2.819447275 22.555578199 8.458341824 - Na 2.819447275 25.375025473 5.638894550 - Cl 2.819447275 25.375025473 8.458341824 - Cl 2.819447275 22.555578199 5.638894550 - Cl 0.000000000 25.375025473 5.638894550 - Cl 0.000000000 22.555578199 8.458341824 - Na 0.000000000 22.555578199 11.277789099 - Na 0.000000000 25.375025473 14.097236374 - Na 2.819447275 22.555578199 14.097236374 - Na 2.819447275 25.375025473 11.277789099 - Cl 2.819447275 25.375025473 14.097236374 - Cl 2.819447275 22.555578199 11.277789099 - Cl 0.000000000 25.375025473 11.277789099 - Cl 0.000000000 22.555578199 14.097236374 - Na 0.000000000 22.555578199 16.916683649 - Na 0.000000000 25.375025473 19.736130924 - Na 2.819447275 22.555578199 19.736130924 - Na 2.819447275 25.375025473 16.916683649 - Cl 2.819447275 25.375025473 19.736130924 - Cl 2.819447275 22.555578199 16.916683649 - Cl 0.000000000 25.375025473 16.916683649 - Cl 0.000000000 22.555578199 19.736130924 - Na 0.000000000 22.555578199 22.555578199 - Na 0.000000000 25.375025473 25.375025473 - Na 2.819447275 22.555578199 25.375025473 - Na 2.819447275 25.375025473 22.555578199 - Cl 2.819447275 25.375025473 25.375025473 - Cl 2.819447275 22.555578199 22.555578199 - Cl 0.000000000 25.375025473 22.555578199 - Cl 0.000000000 22.555578199 25.375025473 - Na 5.638894550 0.000000000 0.000000000 - Na 5.638894550 2.819447275 2.819447275 - Na 8.458341824 0.000000000 2.819447275 - Na 8.458341824 2.819447275 0.000000000 - Cl 8.458341824 2.819447275 2.819447275 - Cl 8.458341824 0.000000000 0.000000000 - Cl 5.638894550 2.819447275 0.000000000 - Cl 5.638894550 0.000000000 2.819447275 - Na 5.638894550 0.000000000 5.638894550 - Na 5.638894550 2.819447275 8.458341824 - Na 8.458341824 0.000000000 8.458341824 - Na 8.458341824 2.819447275 5.638894550 - Cl 8.458341824 2.819447275 8.458341824 - Cl 8.458341824 0.000000000 5.638894550 - Cl 5.638894550 2.819447275 5.638894550 - Cl 5.638894550 0.000000000 8.458341824 - Na 5.638894550 0.000000000 11.277789099 - Na 5.638894550 2.819447275 14.097236374 - Na 8.458341824 0.000000000 14.097236374 - Na 8.458341824 2.819447275 11.277789099 - Cl 8.458341824 2.819447275 14.097236374 - Cl 8.458341824 0.000000000 11.277789099 - Cl 5.638894550 2.819447275 11.277789099 - Cl 5.638894550 0.000000000 14.097236374 - Na 5.638894550 0.000000000 16.916683649 - Na 5.638894550 2.819447275 19.736130924 - Na 8.458341824 0.000000000 19.736130924 - Na 8.458341824 2.819447275 16.916683649 - Cl 8.458341824 2.819447275 19.736130924 - Cl 8.458341824 0.000000000 16.916683649 - Cl 5.638894550 2.819447275 16.916683649 - Cl 5.638894550 0.000000000 19.736130924 - Na 5.638894550 0.000000000 22.555578199 - Na 5.638894550 2.819447275 25.375025473 - Na 8.458341824 0.000000000 25.375025473 - Na 8.458341824 2.819447275 22.555578199 - Cl 8.458341824 2.819447275 25.375025473 - Cl 8.458341824 0.000000000 22.555578199 - Cl 5.638894550 2.819447275 22.555578199 - Cl 5.638894550 0.000000000 25.375025473 - Na 5.638894550 5.638894550 0.000000000 - Na 5.638894550 8.458341824 2.819447275 - Na 8.458341824 5.638894550 2.819447275 - Na 8.458341824 8.458341824 0.000000000 - Cl 8.458341824 8.458341824 2.819447275 - Cl 8.458341824 5.638894550 0.000000000 - Cl 5.638894550 8.458341824 0.000000000 - Cl 5.638894550 5.638894550 2.819447275 - Na 5.638894550 5.638894550 5.638894550 - Na 5.638894550 8.458341824 8.458341824 - Na 8.458341824 5.638894550 8.458341824 - Na 8.458341824 8.458341824 5.638894550 - Cl 8.458341824 8.458341824 8.458341824 - Cl 8.458341824 5.638894550 5.638894550 - Cl 5.638894550 8.458341824 5.638894550 - Cl 5.638894550 5.638894550 8.458341824 - Na 5.638894550 5.638894550 11.277789099 - Na 5.638894550 8.458341824 14.097236374 - Na 8.458341824 5.638894550 14.097236374 - Na 8.458341824 8.458341824 11.277789099 - Cl 8.458341824 8.458341824 14.097236374 - Cl 8.458341824 5.638894550 11.277789099 - Cl 5.638894550 8.458341824 11.277789099 - Cl 5.638894550 5.638894550 14.097236374 - Na 5.638894550 5.638894550 16.916683649 - Na 5.638894550 8.458341824 19.736130924 - Na 8.458341824 5.638894550 19.736130924 - Na 8.458341824 8.458341824 16.916683649 - Cl 8.458341824 8.458341824 19.736130924 - Cl 8.458341824 5.638894550 16.916683649 - Cl 5.638894550 8.458341824 16.916683649 - Cl 5.638894550 5.638894550 19.736130924 - Na 5.638894550 5.638894550 22.555578199 - Na 5.638894550 8.458341824 25.375025473 - Na 8.458341824 5.638894550 25.375025473 - Na 8.458341824 8.458341824 22.555578199 - Cl 8.458341824 8.458341824 25.375025473 - Cl 8.458341824 5.638894550 22.555578199 - Cl 5.638894550 8.458341824 22.555578199 - Cl 5.638894550 5.638894550 25.375025473 - Na 5.638894550 11.277789099 0.000000000 - Na 5.638894550 14.097236374 2.819447275 - Na 8.458341824 11.277789099 2.819447275 - Na 8.458341824 14.097236374 0.000000000 - Cl 8.458341824 14.097236374 2.819447275 - Cl 8.458341824 11.277789099 0.000000000 - Cl 5.638894550 14.097236374 0.000000000 - Cl 5.638894550 11.277789099 2.819447275 - Na 5.638894550 11.277789099 5.638894550 - Na 5.638894550 14.097236374 8.458341824 - Na 8.458341824 11.277789099 8.458341824 - Na 8.458341824 14.097236374 5.638894550 - Cl 8.458341824 14.097236374 8.458341824 - Cl 8.458341824 11.277789099 5.638894550 - Cl 5.638894550 14.097236374 5.638894550 - Cl 5.638894550 11.277789099 8.458341824 - Na 5.638894550 11.277789099 11.277789099 - Na 5.638894550 14.097236374 14.097236374 - Na 8.458341824 11.277789099 14.097236374 - Na 8.458341824 14.097236374 11.277789099 - Cl 8.458341824 14.097236374 14.097236374 - Cl 8.458341824 11.277789099 11.277789099 - Cl 5.638894550 14.097236374 11.277789099 - Cl 5.638894550 11.277789099 14.097236374 - Na 5.638894550 11.277789099 16.916683649 - Na 5.638894550 14.097236374 19.736130924 - Na 8.458341824 11.277789099 19.736130924 - Na 8.458341824 14.097236374 16.916683649 - Cl 8.458341824 14.097236374 19.736130924 - Cl 8.458341824 11.277789099 16.916683649 - Cl 5.638894550 14.097236374 16.916683649 - Cl 5.638894550 11.277789099 19.736130924 - Na 5.638894550 11.277789099 22.555578199 - Na 5.638894550 14.097236374 25.375025473 - Na 8.458341824 11.277789099 25.375025473 - Na 8.458341824 14.097236374 22.555578199 - Cl 8.458341824 14.097236374 25.375025473 - Cl 8.458341824 11.277789099 22.555578199 - Cl 5.638894550 14.097236374 22.555578199 - Cl 5.638894550 11.277789099 25.375025473 - Na 5.638894550 16.916683649 0.000000000 - Na 5.638894550 19.736130924 2.819447275 - Na 8.458341824 16.916683649 2.819447275 - Na 8.458341824 19.736130924 0.000000000 - Cl 8.458341824 19.736130924 2.819447275 - Cl 8.458341824 16.916683649 0.000000000 - Cl 5.638894550 19.736130924 0.000000000 - Cl 5.638894550 16.916683649 2.819447275 - Na 5.638894550 16.916683649 5.638894550 - Na 5.638894550 19.736130924 8.458341824 - Na 8.458341824 16.916683649 8.458341824 - Na 8.458341824 19.736130924 5.638894550 - Cl 8.458341824 19.736130924 8.458341824 - Cl 8.458341824 16.916683649 5.638894550 - Cl 5.638894550 19.736130924 5.638894550 - Cl 5.638894550 16.916683649 8.458341824 - Na 5.638894550 16.916683649 11.277789099 - Na 5.638894550 19.736130924 14.097236374 - Na 8.458341824 16.916683649 14.097236374 - Na 8.458341824 19.736130924 11.277789099 - Cl 8.458341824 19.736130924 14.097236374 - Cl 8.458341824 16.916683649 11.277789099 - Cl 5.638894550 19.736130924 11.277789099 - Cl 5.638894550 16.916683649 14.097236374 - Na 5.638894550 16.916683649 16.916683649 - Na 5.638894550 19.736130924 19.736130924 - Na 8.458341824 16.916683649 19.736130924 - Na 8.458341824 19.736130924 16.916683649 - Cl 8.458341824 19.736130924 19.736130924 - Cl 8.458341824 16.916683649 16.916683649 - Cl 5.638894550 19.736130924 16.916683649 - Cl 5.638894550 16.916683649 19.736130924 - Na 5.638894550 16.916683649 22.555578199 - Na 5.638894550 19.736130924 25.375025473 - Na 8.458341824 16.916683649 25.375025473 - Na 8.458341824 19.736130924 22.555578199 - Cl 8.458341824 19.736130924 25.375025473 - Cl 8.458341824 16.916683649 22.555578199 - Cl 5.638894550 19.736130924 22.555578199 - Cl 5.638894550 16.916683649 25.375025473 - Na 5.638894550 22.555578199 0.000000000 - Na 5.638894550 25.375025473 2.819447275 - Na 8.458341824 22.555578199 2.819447275 - Na 8.458341824 25.375025473 0.000000000 - Cl 8.458341824 25.375025473 2.819447275 - Cl 8.458341824 22.555578199 0.000000000 - Cl 5.638894550 25.375025473 0.000000000 - Cl 5.638894550 22.555578199 2.819447275 - Na 5.638894550 22.555578199 5.638894550 - Na 5.638894550 25.375025473 8.458341824 - Na 8.458341824 22.555578199 8.458341824 - Na 8.458341824 25.375025473 5.638894550 - Cl 8.458341824 25.375025473 8.458341824 - Cl 8.458341824 22.555578199 5.638894550 - Cl 5.638894550 25.375025473 5.638894550 - Cl 5.638894550 22.555578199 8.458341824 - Na 5.638894550 22.555578199 11.277789099 - Na 5.638894550 25.375025473 14.097236374 - Na 8.458341824 22.555578199 14.097236374 - Na 8.458341824 25.375025473 11.277789099 - Cl 8.458341824 25.375025473 14.097236374 - Cl 8.458341824 22.555578199 11.277789099 - Cl 5.638894550 25.375025473 11.277789099 - Cl 5.638894550 22.555578199 14.097236374 - Na 5.638894550 22.555578199 16.916683649 - Na 5.638894550 25.375025473 19.736130924 - Na 8.458341824 22.555578199 19.736130924 - Na 8.458341824 25.375025473 16.916683649 - Cl 8.458341824 25.375025473 19.736130924 - Cl 8.458341824 22.555578199 16.916683649 - Cl 5.638894550 25.375025473 16.916683649 - Cl 5.638894550 22.555578199 19.736130924 - Na 5.638894550 22.555578199 22.555578199 - Na 5.638894550 25.375025473 25.375025473 - Na 8.458341824 22.555578199 25.375025473 - Na 8.458341824 25.375025473 22.555578199 - Cl 8.458341824 25.375025473 25.375025473 - Cl 8.458341824 22.555578199 22.555578199 - Cl 5.638894550 25.375025473 22.555578199 - Cl 5.638894550 22.555578199 25.375025473 - Na 11.277789099 0.000000000 0.000000000 - Na 11.277789099 2.819447275 2.819447275 - Na 14.097236374 0.000000000 2.819447275 - Na 14.097236374 2.819447275 0.000000000 - Cl 14.097236374 2.819447275 2.819447275 - Cl 14.097236374 0.000000000 0.000000000 - Cl 11.277789099 2.819447275 0.000000000 - Cl 11.277789099 0.000000000 2.819447275 - Na 11.277789099 0.000000000 5.638894550 - Na 11.277789099 2.819447275 8.458341824 - Na 14.097236374 0.000000000 8.458341824 - Na 14.097236374 2.819447275 5.638894550 - Cl 14.097236374 2.819447275 8.458341824 - Cl 14.097236374 0.000000000 5.638894550 - Cl 11.277789099 2.819447275 5.638894550 - Cl 11.277789099 0.000000000 8.458341824 - Na 11.277789099 0.000000000 11.277789099 - Na 11.277789099 2.819447275 14.097236374 - Na 14.097236374 0.000000000 14.097236374 - Na 14.097236374 2.819447275 11.277789099 - Cl 14.097236374 2.819447275 14.097236374 - Cl 14.097236374 0.000000000 11.277789099 - Cl 11.277789099 2.819447275 11.277789099 - Cl 11.277789099 0.000000000 14.097236374 - Na 11.277789099 0.000000000 16.916683649 - Na 11.277789099 2.819447275 19.736130924 - Na 14.097236374 0.000000000 19.736130924 - Na 14.097236374 2.819447275 16.916683649 - Cl 14.097236374 2.819447275 19.736130924 - Cl 14.097236374 0.000000000 16.916683649 - Cl 11.277789099 2.819447275 16.916683649 - Cl 11.277789099 0.000000000 19.736130924 - Na 11.277789099 0.000000000 22.555578199 - Na 11.277789099 2.819447275 25.375025473 - Na 14.097236374 0.000000000 25.375025473 - Na 14.097236374 2.819447275 22.555578199 - Cl 14.097236374 2.819447275 25.375025473 - Cl 14.097236374 0.000000000 22.555578199 - Cl 11.277789099 2.819447275 22.555578199 - Cl 11.277789099 0.000000000 25.375025473 - Na 11.277789099 5.638894550 0.000000000 - Na 11.277789099 8.458341824 2.819447275 - Na 14.097236374 5.638894550 2.819447275 - Na 14.097236374 8.458341824 0.000000000 - Cl 14.097236374 8.458341824 2.819447275 - Cl 14.097236374 5.638894550 0.000000000 - Cl 11.277789099 8.458341824 0.000000000 - Cl 11.277789099 5.638894550 2.819447275 - Na 11.277789099 5.638894550 5.638894550 - Na 11.277789099 8.458341824 8.458341824 - Na 14.097236374 5.638894550 8.458341824 - Na 14.097236374 8.458341824 5.638894550 - Cl 14.097236374 8.458341824 8.458341824 - Cl 14.097236374 5.638894550 5.638894550 - Cl 11.277789099 8.458341824 5.638894550 - Cl 11.277789099 5.638894550 8.458341824 - Na 11.277789099 5.638894550 11.277789099 - Na 11.277789099 8.458341824 14.097236374 - Na 14.097236374 5.638894550 14.097236374 - Na 14.097236374 8.458341824 11.277789099 - Cl 14.097236374 8.458341824 14.097236374 - Cl 14.097236374 5.638894550 11.277789099 - Cl 11.277789099 8.458341824 11.277789099 - Cl 11.277789099 5.638894550 14.097236374 - Na 11.277789099 5.638894550 16.916683649 - Na 11.277789099 8.458341824 19.736130924 - Na 14.097236374 5.638894550 19.736130924 - Na 14.097236374 8.458341824 16.916683649 - Cl 14.097236374 8.458341824 19.736130924 - Cl 14.097236374 5.638894550 16.916683649 - Cl 11.277789099 8.458341824 16.916683649 - Cl 11.277789099 5.638894550 19.736130924 - Na 11.277789099 5.638894550 22.555578199 - Na 11.277789099 8.458341824 25.375025473 - Na 14.097236374 5.638894550 25.375025473 - Na 14.097236374 8.458341824 22.555578199 - Cl 14.097236374 8.458341824 25.375025473 - Cl 14.097236374 5.638894550 22.555578199 - Cl 11.277789099 8.458341824 22.555578199 - Cl 11.277789099 5.638894550 25.375025473 - Na 11.277789099 11.277789099 0.000000000 - Na 11.277789099 14.097236374 2.819447275 - Na 14.097236374 11.277789099 2.819447275 - Na 14.097236374 14.097236374 0.000000000 - Cl 14.097236374 14.097236374 2.819447275 - Cl 14.097236374 11.277789099 0.000000000 - Cl 11.277789099 14.097236374 0.000000000 - Cl 11.277789099 11.277789099 2.819447275 - Na 11.277789099 11.277789099 5.638894550 - Na 11.277789099 14.097236374 8.458341824 - Na 14.097236374 11.277789099 8.458341824 - Na 14.097236374 14.097236374 5.638894550 - Cl 14.097236374 14.097236374 8.458341824 - Cl 14.097236374 11.277789099 5.638894550 - Cl 11.277789099 14.097236374 5.638894550 - Cl 11.277789099 11.277789099 8.458341824 - Na 11.277789099 11.277789099 11.277789099 - Na 11.277789099 14.097236374 14.097236374 - Na 14.097236374 11.277789099 14.097236374 - Na 14.097236374 14.097236374 11.277789099 - Cl 14.097236374 14.097236374 14.097236374 - Cl 14.097236374 11.277789099 11.277789099 - Cl 11.277789099 14.097236374 11.277789099 - Cl 11.277789099 11.277789099 14.097236374 - Na 11.277789099 11.277789099 16.916683649 - Na 11.277789099 14.097236374 19.736130924 - Na 14.097236374 11.277789099 19.736130924 - Na 14.097236374 14.097236374 16.916683649 - Cl 14.097236374 14.097236374 19.736130924 - Cl 14.097236374 11.277789099 16.916683649 - Cl 11.277789099 14.097236374 16.916683649 - Cl 11.277789099 11.277789099 19.736130924 - Na 11.277789099 11.277789099 22.555578199 - Na 11.277789099 14.097236374 25.375025473 - Na 14.097236374 11.277789099 25.375025473 - Na 14.097236374 14.097236374 22.555578199 - Cl 14.097236374 14.097236374 25.375025473 - Cl 14.097236374 11.277789099 22.555578199 - Cl 11.277789099 14.097236374 22.555578199 - Cl 11.277789099 11.277789099 25.375025473 - Na 11.277789099 16.916683649 0.000000000 - Na 11.277789099 19.736130924 2.819447275 - Na 14.097236374 16.916683649 2.819447275 - Na 14.097236374 19.736130924 0.000000000 - Cl 14.097236374 19.736130924 2.819447275 - Cl 14.097236374 16.916683649 0.000000000 - Cl 11.277789099 19.736130924 0.000000000 - Cl 11.277789099 16.916683649 2.819447275 - Na 11.277789099 16.916683649 5.638894550 - Na 11.277789099 19.736130924 8.458341824 - Na 14.097236374 16.916683649 8.458341824 - Na 14.097236374 19.736130924 5.638894550 - Cl 14.097236374 19.736130924 8.458341824 - Cl 14.097236374 16.916683649 5.638894550 - Cl 11.277789099 19.736130924 5.638894550 - Cl 11.277789099 16.916683649 8.458341824 - Na 11.277789099 16.916683649 11.277789099 - Na 11.277789099 19.736130924 14.097236374 - Na 14.097236374 16.916683649 14.097236374 - Na 14.097236374 19.736130924 11.277789099 - Cl 14.097236374 19.736130924 14.097236374 - Cl 14.097236374 16.916683649 11.277789099 - Cl 11.277789099 19.736130924 11.277789099 - Cl 11.277789099 16.916683649 14.097236374 - Na 11.277789099 16.916683649 16.916683649 - Na 11.277789099 19.736130924 19.736130924 - Na 14.097236374 16.916683649 19.736130924 - Na 14.097236374 19.736130924 16.916683649 - Cl 14.097236374 19.736130924 19.736130924 - Cl 14.097236374 16.916683649 16.916683649 - Cl 11.277789099 19.736130924 16.916683649 - Cl 11.277789099 16.916683649 19.736130924 - Na 11.277789099 16.916683649 22.555578199 - Na 11.277789099 19.736130924 25.375025473 - Na 14.097236374 16.916683649 25.375025473 - Na 14.097236374 19.736130924 22.555578199 - Cl 14.097236374 19.736130924 25.375025473 - Cl 14.097236374 16.916683649 22.555578199 - Cl 11.277789099 19.736130924 22.555578199 - Cl 11.277789099 16.916683649 25.375025473 - Na 11.277789099 22.555578199 0.000000000 - Na 11.277789099 25.375025473 2.819447275 - Na 14.097236374 22.555578199 2.819447275 - Na 14.097236374 25.375025473 0.000000000 - Cl 14.097236374 25.375025473 2.819447275 - Cl 14.097236374 22.555578199 0.000000000 - Cl 11.277789099 25.375025473 0.000000000 - Cl 11.277789099 22.555578199 2.819447275 - Na 11.277789099 22.555578199 5.638894550 - Na 11.277789099 25.375025473 8.458341824 - Na 14.097236374 22.555578199 8.458341824 - Na 14.097236374 25.375025473 5.638894550 - Cl 14.097236374 25.375025473 8.458341824 - Cl 14.097236374 22.555578199 5.638894550 - Cl 11.277789099 25.375025473 5.638894550 - Cl 11.277789099 22.555578199 8.458341824 - Na 11.277789099 22.555578199 11.277789099 - Na 11.277789099 25.375025473 14.097236374 - Na 14.097236374 22.555578199 14.097236374 - Na 14.097236374 25.375025473 11.277789099 - Cl 14.097236374 25.375025473 14.097236374 - Cl 14.097236374 22.555578199 11.277789099 - Cl 11.277789099 25.375025473 11.277789099 - Cl 11.277789099 22.555578199 14.097236374 - Na 11.277789099 22.555578199 16.916683649 - Na 11.277789099 25.375025473 19.736130924 - Na 14.097236374 22.555578199 19.736130924 - Na 14.097236374 25.375025473 16.916683649 - Cl 14.097236374 25.375025473 19.736130924 - Cl 14.097236374 22.555578199 16.916683649 - Cl 11.277789099 25.375025473 16.916683649 - Cl 11.277789099 22.555578199 19.736130924 - Na 11.277789099 22.555578199 22.555578199 - Na 11.277789099 25.375025473 25.375025473 - Na 14.097236374 22.555578199 25.375025473 - Na 14.097236374 25.375025473 22.555578199 - Cl 14.097236374 25.375025473 25.375025473 - Cl 14.097236374 22.555578199 22.555578199 - Cl 11.277789099 25.375025473 22.555578199 - Cl 11.277789099 22.555578199 25.375025473 - Na 16.916683649 0.000000000 0.000000000 - Na 16.916683649 2.819447275 2.819447275 - Na 19.736130924 0.000000000 2.819447275 - Na 19.736130924 2.819447275 0.000000000 - Cl 19.736130924 2.819447275 2.819447275 - Cl 19.736130924 0.000000000 0.000000000 - Cl 16.916683649 2.819447275 0.000000000 - Cl 16.916683649 0.000000000 2.819447275 - Na 16.916683649 0.000000000 5.638894550 - Na 16.916683649 2.819447275 8.458341824 - Na 19.736130924 0.000000000 8.458341824 - Na 19.736130924 2.819447275 5.638894550 - Cl 19.736130924 2.819447275 8.458341824 - Cl 19.736130924 0.000000000 5.638894550 - Cl 16.916683649 2.819447275 5.638894550 - Cl 16.916683649 0.000000000 8.458341824 - Na 16.916683649 0.000000000 11.277789099 - Na 16.916683649 2.819447275 14.097236374 - Na 19.736130924 0.000000000 14.097236374 - Na 19.736130924 2.819447275 11.277789099 - Cl 19.736130924 2.819447275 14.097236374 - Cl 19.736130924 0.000000000 11.277789099 - Cl 16.916683649 2.819447275 11.277789099 - Cl 16.916683649 0.000000000 14.097236374 - Na 16.916683649 0.000000000 16.916683649 - Na 16.916683649 2.819447275 19.736130924 - Na 19.736130924 0.000000000 19.736130924 - Na 19.736130924 2.819447275 16.916683649 - Cl 19.736130924 2.819447275 19.736130924 - Cl 19.736130924 0.000000000 16.916683649 - Cl 16.916683649 2.819447275 16.916683649 - Cl 16.916683649 0.000000000 19.736130924 - Na 16.916683649 0.000000000 22.555578199 - Na 16.916683649 2.819447275 25.375025473 - Na 19.736130924 0.000000000 25.375025473 - Na 19.736130924 2.819447275 22.555578199 - Cl 19.736130924 2.819447275 25.375025473 - Cl 19.736130924 0.000000000 22.555578199 - Cl 16.916683649 2.819447275 22.555578199 - Cl 16.916683649 0.000000000 25.375025473 - Na 16.916683649 5.638894550 0.000000000 - Na 16.916683649 8.458341824 2.819447275 - Na 19.736130924 5.638894550 2.819447275 - Na 19.736130924 8.458341824 0.000000000 - Cl 19.736130924 8.458341824 2.819447275 - Cl 19.736130924 5.638894550 0.000000000 - Cl 16.916683649 8.458341824 0.000000000 - Cl 16.916683649 5.638894550 2.819447275 - Na 16.916683649 5.638894550 5.638894550 - Na 16.916683649 8.458341824 8.458341824 - Na 19.736130924 5.638894550 8.458341824 - Na 19.736130924 8.458341824 5.638894550 - Cl 19.736130924 8.458341824 8.458341824 - Cl 19.736130924 5.638894550 5.638894550 - Cl 16.916683649 8.458341824 5.638894550 - Cl 16.916683649 5.638894550 8.458341824 - Na 16.916683649 5.638894550 11.277789099 - Na 16.916683649 8.458341824 14.097236374 - Na 19.736130924 5.638894550 14.097236374 - Na 19.736130924 8.458341824 11.277789099 - Cl 19.736130924 8.458341824 14.097236374 - Cl 19.736130924 5.638894550 11.277789099 - Cl 16.916683649 8.458341824 11.277789099 - Cl 16.916683649 5.638894550 14.097236374 - Na 16.916683649 5.638894550 16.916683649 - Na 16.916683649 8.458341824 19.736130924 - Na 19.736130924 5.638894550 19.736130924 - Na 19.736130924 8.458341824 16.916683649 - Cl 19.736130924 8.458341824 19.736130924 - Cl 19.736130924 5.638894550 16.916683649 - Cl 16.916683649 8.458341824 16.916683649 - Cl 16.916683649 5.638894550 19.736130924 - Na 16.916683649 5.638894550 22.555578199 - Na 16.916683649 8.458341824 25.375025473 - Na 19.736130924 5.638894550 25.375025473 - Na 19.736130924 8.458341824 22.555578199 - Cl 19.736130924 8.458341824 25.375025473 - Cl 19.736130924 5.638894550 22.555578199 - Cl 16.916683649 8.458341824 22.555578199 - Cl 16.916683649 5.638894550 25.375025473 - Na 16.916683649 11.277789099 0.000000000 - Na 16.916683649 14.097236374 2.819447275 - Na 19.736130924 11.277789099 2.819447275 - Na 19.736130924 14.097236374 0.000000000 - Cl 19.736130924 14.097236374 2.819447275 - Cl 19.736130924 11.277789099 0.000000000 - Cl 16.916683649 14.097236374 0.000000000 - Cl 16.916683649 11.277789099 2.819447275 - Na 16.916683649 11.277789099 5.638894550 - Na 16.916683649 14.097236374 8.458341824 - Na 19.736130924 11.277789099 8.458341824 - Na 19.736130924 14.097236374 5.638894550 - Cl 19.736130924 14.097236374 8.458341824 - Cl 19.736130924 11.277789099 5.638894550 - Cl 16.916683649 14.097236374 5.638894550 - Cl 16.916683649 11.277789099 8.458341824 - Na 16.916683649 11.277789099 11.277789099 - Na 16.916683649 14.097236374 14.097236374 - Na 19.736130924 11.277789099 14.097236374 - Na 19.736130924 14.097236374 11.277789099 - Cl 19.736130924 14.097236374 14.097236374 - Cl 19.736130924 11.277789099 11.277789099 - Cl 16.916683649 14.097236374 11.277789099 - Cl 16.916683649 11.277789099 14.097236374 - Na 16.916683649 11.277789099 16.916683649 - Na 16.916683649 14.097236374 19.736130924 - Na 19.736130924 11.277789099 19.736130924 - Na 19.736130924 14.097236374 16.916683649 - Cl 19.736130924 14.097236374 19.736130924 - Cl 19.736130924 11.277789099 16.916683649 - Cl 16.916683649 14.097236374 16.916683649 - Cl 16.916683649 11.277789099 19.736130924 - Na 16.916683649 11.277789099 22.555578199 - Na 16.916683649 14.097236374 25.375025473 - Na 19.736130924 11.277789099 25.375025473 - Na 19.736130924 14.097236374 22.555578199 - Cl 19.736130924 14.097236374 25.375025473 - Cl 19.736130924 11.277789099 22.555578199 - Cl 16.916683649 14.097236374 22.555578199 - Cl 16.916683649 11.277789099 25.375025473 - Na 16.916683649 16.916683649 0.000000000 - Na 16.916683649 19.736130924 2.819447275 - Na 19.736130924 16.916683649 2.819447275 - Na 19.736130924 19.736130924 0.000000000 - Cl 19.736130924 19.736130924 2.819447275 - Cl 19.736130924 16.916683649 0.000000000 - Cl 16.916683649 19.736130924 0.000000000 - Cl 16.916683649 16.916683649 2.819447275 - Na 16.916683649 16.916683649 5.638894550 - Na 16.916683649 19.736130924 8.458341824 - Na 19.736130924 16.916683649 8.458341824 - Na 19.736130924 19.736130924 5.638894550 - Cl 19.736130924 19.736130924 8.458341824 - Cl 19.736130924 16.916683649 5.638894550 - Cl 16.916683649 19.736130924 5.638894550 - Cl 16.916683649 16.916683649 8.458341824 - Na 16.916683649 16.916683649 11.277789099 - Na 16.916683649 19.736130924 14.097236374 - Na 19.736130924 16.916683649 14.097236374 - Na 19.736130924 19.736130924 11.277789099 - Cl 19.736130924 19.736130924 14.097236374 - Cl 19.736130924 16.916683649 11.277789099 - Cl 16.916683649 19.736130924 11.277789099 - Cl 16.916683649 16.916683649 14.097236374 - Na 16.916683649 16.916683649 16.916683649 - Na 16.916683649 19.736130924 19.736130924 - Na 19.736130924 16.916683649 19.736130924 - Na 19.736130924 19.736130924 16.916683649 - Cl 19.736130924 19.736130924 19.736130924 - Cl 19.736130924 16.916683649 16.916683649 - Cl 16.916683649 19.736130924 16.916683649 - Cl 16.916683649 16.916683649 19.736130924 - Na 16.916683649 16.916683649 22.555578199 - Na 16.916683649 19.736130924 25.375025473 - Na 19.736130924 16.916683649 25.375025473 - Na 19.736130924 19.736130924 22.555578199 - Cl 19.736130924 19.736130924 25.375025473 - Cl 19.736130924 16.916683649 22.555578199 - Cl 16.916683649 19.736130924 22.555578199 - Cl 16.916683649 16.916683649 25.375025473 - Na 16.916683649 22.555578199 0.000000000 - Na 16.916683649 25.375025473 2.819447275 - Na 19.736130924 22.555578199 2.819447275 - Na 19.736130924 25.375025473 0.000000000 - Cl 19.736130924 25.375025473 2.819447275 - Cl 19.736130924 22.555578199 0.000000000 - Cl 16.916683649 25.375025473 0.000000000 - Cl 16.916683649 22.555578199 2.819447275 - Na 16.916683649 22.555578199 5.638894550 - Na 16.916683649 25.375025473 8.458341824 - Na 19.736130924 22.555578199 8.458341824 - Na 19.736130924 25.375025473 5.638894550 - Cl 19.736130924 25.375025473 8.458341824 - Cl 19.736130924 22.555578199 5.638894550 - Cl 16.916683649 25.375025473 5.638894550 - Cl 16.916683649 22.555578199 8.458341824 - Na 16.916683649 22.555578199 11.277789099 - Na 16.916683649 25.375025473 14.097236374 - Na 19.736130924 22.555578199 14.097236374 - Na 19.736130924 25.375025473 11.277789099 - Cl 19.736130924 25.375025473 14.097236374 - Cl 19.736130924 22.555578199 11.277789099 - Cl 16.916683649 25.375025473 11.277789099 - Cl 16.916683649 22.555578199 14.097236374 - Na 16.916683649 22.555578199 16.916683649 - Na 16.916683649 25.375025473 19.736130924 - Na 19.736130924 22.555578199 19.736130924 - Na 19.736130924 25.375025473 16.916683649 - Cl 19.736130924 25.375025473 19.736130924 - Cl 19.736130924 22.555578199 16.916683649 - Cl 16.916683649 25.375025473 16.916683649 - Cl 16.916683649 22.555578199 19.736130924 - Na 16.916683649 22.555578199 22.555578199 - Na 16.916683649 25.375025473 25.375025473 - Na 19.736130924 22.555578199 25.375025473 - Na 19.736130924 25.375025473 22.555578199 - Cl 19.736130924 25.375025473 25.375025473 - Cl 19.736130924 22.555578199 22.555578199 - Cl 16.916683649 25.375025473 22.555578199 - Cl 16.916683649 22.555578199 25.375025473 - Na 22.555578199 0.000000000 0.000000000 - Na 22.555578199 2.819447275 2.819447275 - Na 25.375025473 0.000000000 2.819447275 - Na 25.375025473 2.819447275 0.000000000 - Cl 25.375025473 2.819447275 2.819447275 - Cl 25.375025473 0.000000000 0.000000000 - Cl 22.555578199 2.819447275 0.000000000 - Cl 22.555578199 0.000000000 2.819447275 - Na 22.555578199 0.000000000 5.638894550 - Na 22.555578199 2.819447275 8.458341824 - Na 25.375025473 0.000000000 8.458341824 - Na 25.375025473 2.819447275 5.638894550 - Cl 25.375025473 2.819447275 8.458341824 - Cl 25.375025473 0.000000000 5.638894550 - Cl 22.555578199 2.819447275 5.638894550 - Cl 22.555578199 0.000000000 8.458341824 - Na 22.555578199 0.000000000 11.277789099 - Na 22.555578199 2.819447275 14.097236374 - Na 25.375025473 0.000000000 14.097236374 - Na 25.375025473 2.819447275 11.277789099 - Cl 25.375025473 2.819447275 14.097236374 - Cl 25.375025473 0.000000000 11.277789099 - Cl 22.555578199 2.819447275 11.277789099 - Cl 22.555578199 0.000000000 14.097236374 - Na 22.555578199 0.000000000 16.916683649 - Na 22.555578199 2.819447275 19.736130924 - Na 25.375025473 0.000000000 19.736130924 - Na 25.375025473 2.819447275 16.916683649 - Cl 25.375025473 2.819447275 19.736130924 - Cl 25.375025473 0.000000000 16.916683649 - Cl 22.555578199 2.819447275 16.916683649 - Cl 22.555578199 0.000000000 19.736130924 - Na 22.555578199 0.000000000 22.555578199 - Na 22.555578199 2.819447275 25.375025473 - Na 25.375025473 0.000000000 25.375025473 - Na 25.375025473 2.819447275 22.555578199 - Cl 25.375025473 2.819447275 25.375025473 - Cl 25.375025473 0.000000000 22.555578199 - Cl 22.555578199 2.819447275 22.555578199 - Cl 22.555578199 0.000000000 25.375025473 - Na 22.555578199 5.638894550 0.000000000 - Na 22.555578199 8.458341824 2.819447275 - Na 25.375025473 5.638894550 2.819447275 - Na 25.375025473 8.458341824 0.000000000 - Cl 25.375025473 8.458341824 2.819447275 - Cl 25.375025473 5.638894550 0.000000000 - Cl 22.555578199 8.458341824 0.000000000 - Cl 22.555578199 5.638894550 2.819447275 - Na 22.555578199 5.638894550 5.638894550 - Na 22.555578199 8.458341824 8.458341824 - Na 25.375025473 5.638894550 8.458341824 - Na 25.375025473 8.458341824 5.638894550 - Cl 25.375025473 8.458341824 8.458341824 - Cl 25.375025473 5.638894550 5.638894550 - Cl 22.555578199 8.458341824 5.638894550 - Cl 22.555578199 5.638894550 8.458341824 - Na 22.555578199 5.638894550 11.277789099 - Na 22.555578199 8.458341824 14.097236374 - Na 25.375025473 5.638894550 14.097236374 - Na 25.375025473 8.458341824 11.277789099 - Cl 25.375025473 8.458341824 14.097236374 - Cl 25.375025473 5.638894550 11.277789099 - Cl 22.555578199 8.458341824 11.277789099 - Cl 22.555578199 5.638894550 14.097236374 - Na 22.555578199 5.638894550 16.916683649 - Na 22.555578199 8.458341824 19.736130924 - Na 25.375025473 5.638894550 19.736130924 - Na 25.375025473 8.458341824 16.916683649 - Cl 25.375025473 8.458341824 19.736130924 - Cl 25.375025473 5.638894550 16.916683649 - Cl 22.555578199 8.458341824 16.916683649 - Cl 22.555578199 5.638894550 19.736130924 - Na 22.555578199 5.638894550 22.555578199 - Na 22.555578199 8.458341824 25.375025473 - Na 25.375025473 5.638894550 25.375025473 - Na 25.375025473 8.458341824 22.555578199 - Cl 25.375025473 8.458341824 25.375025473 - Cl 25.375025473 5.638894550 22.555578199 - Cl 22.555578199 8.458341824 22.555578199 - Cl 22.555578199 5.638894550 25.375025473 - Na 22.555578199 11.277789099 0.000000000 - Na 22.555578199 14.097236374 2.819447275 - Na 25.375025473 11.277789099 2.819447275 - Na 25.375025473 14.097236374 0.000000000 - Cl 25.375025473 14.097236374 2.819447275 - Cl 25.375025473 11.277789099 0.000000000 - Cl 22.555578199 14.097236374 0.000000000 - Cl 22.555578199 11.277789099 2.819447275 - Na 22.555578199 11.277789099 5.638894550 - Na 22.555578199 14.097236374 8.458341824 - Na 25.375025473 11.277789099 8.458341824 - Na 25.375025473 14.097236374 5.638894550 - Cl 25.375025473 14.097236374 8.458341824 - Cl 25.375025473 11.277789099 5.638894550 - Cl 22.555578199 14.097236374 5.638894550 - Cl 22.555578199 11.277789099 8.458341824 - Na 22.555578199 11.277789099 11.277789099 - Na 22.555578199 14.097236374 14.097236374 - Na 25.375025473 11.277789099 14.097236374 - Na 25.375025473 14.097236374 11.277789099 - Cl 25.375025473 14.097236374 14.097236374 - Cl 25.375025473 11.277789099 11.277789099 - Cl 22.555578199 14.097236374 11.277789099 - Cl 22.555578199 11.277789099 14.097236374 - Na 22.555578199 11.277789099 16.916683649 - Na 22.555578199 14.097236374 19.736130924 - Na 25.375025473 11.277789099 19.736130924 - Na 25.375025473 14.097236374 16.916683649 - Cl 25.375025473 14.097236374 19.736130924 - Cl 25.375025473 11.277789099 16.916683649 - Cl 22.555578199 14.097236374 16.916683649 - Cl 22.555578199 11.277789099 19.736130924 - Na 22.555578199 11.277789099 22.555578199 - Na 22.555578199 14.097236374 25.375025473 - Na 25.375025473 11.277789099 25.375025473 - Na 25.375025473 14.097236374 22.555578199 - Cl 25.375025473 14.097236374 25.375025473 - Cl 25.375025473 11.277789099 22.555578199 - Cl 22.555578199 14.097236374 22.555578199 - Cl 22.555578199 11.277789099 25.375025473 - Na 22.555578199 16.916683649 0.000000000 - Na 22.555578199 19.736130924 2.819447275 - Na 25.375025473 16.916683649 2.819447275 - Na 25.375025473 19.736130924 0.000000000 - Cl 25.375025473 19.736130924 2.819447275 - Cl 25.375025473 16.916683649 0.000000000 - Cl 22.555578199 19.736130924 0.000000000 - Cl 22.555578199 16.916683649 2.819447275 - Na 22.555578199 16.916683649 5.638894550 - Na 22.555578199 19.736130924 8.458341824 - Na 25.375025473 16.916683649 8.458341824 - Na 25.375025473 19.736130924 5.638894550 - Cl 25.375025473 19.736130924 8.458341824 - Cl 25.375025473 16.916683649 5.638894550 - Cl 22.555578199 19.736130924 5.638894550 - Cl 22.555578199 16.916683649 8.458341824 - Na 22.555578199 16.916683649 11.277789099 - Na 22.555578199 19.736130924 14.097236374 - Na 25.375025473 16.916683649 14.097236374 - Na 25.375025473 19.736130924 11.277789099 - Cl 25.375025473 19.736130924 14.097236374 - Cl 25.375025473 16.916683649 11.277789099 - Cl 22.555578199 19.736130924 11.277789099 - Cl 22.555578199 16.916683649 14.097236374 - Na 22.555578199 16.916683649 16.916683649 - Na 22.555578199 19.736130924 19.736130924 - Na 25.375025473 16.916683649 19.736130924 - Na 25.375025473 19.736130924 16.916683649 - Cl 25.375025473 19.736130924 19.736130924 - Cl 25.375025473 16.916683649 16.916683649 - Cl 22.555578199 19.736130924 16.916683649 - Cl 22.555578199 16.916683649 19.736130924 - Na 22.555578199 16.916683649 22.555578199 - Na 22.555578199 19.736130924 25.375025473 - Na 25.375025473 16.916683649 25.375025473 - Na 25.375025473 19.736130924 22.555578199 - Cl 25.375025473 19.736130924 25.375025473 - Cl 25.375025473 16.916683649 22.555578199 - Cl 22.555578199 19.736130924 22.555578199 - Cl 22.555578199 16.916683649 25.375025473 - Na 22.555578199 22.555578199 0.000000000 - Na 22.555578199 25.375025473 2.819447275 - Na 25.375025473 22.555578199 2.819447275 - Na 25.375025473 25.375025473 0.000000000 - Cl 25.375025473 25.375025473 2.819447275 - Cl 25.375025473 22.555578199 0.000000000 - Cl 22.555578199 25.375025473 0.000000000 - Cl 22.555578199 22.555578199 2.819447275 - Na 22.555578199 22.555578199 5.638894550 - Na 22.555578199 25.375025473 8.458341824 - Na 25.375025473 22.555578199 8.458341824 - Na 25.375025473 25.375025473 5.638894550 - Cl 25.375025473 25.375025473 8.458341824 - Cl 25.375025473 22.555578199 5.638894550 - Cl 22.555578199 25.375025473 5.638894550 - Cl 22.555578199 22.555578199 8.458341824 - Na 22.555578199 22.555578199 11.277789099 - Na 22.555578199 25.375025473 14.097236374 - Na 25.375025473 22.555578199 14.097236374 - Na 25.375025473 25.375025473 11.277789099 - Cl 25.375025473 25.375025473 14.097236374 - Cl 25.375025473 22.555578199 11.277789099 - Cl 22.555578199 25.375025473 11.277789099 - Cl 22.555578199 22.555578199 14.097236374 - Na 22.555578199 22.555578199 16.916683649 - Na 22.555578199 25.375025473 19.736130924 - Na 25.375025473 22.555578199 19.736130924 - Na 25.375025473 25.375025473 16.916683649 - Cl 25.375025473 25.375025473 19.736130924 - Cl 25.375025473 22.555578199 16.916683649 - Cl 22.555578199 25.375025473 16.916683649 - Cl 22.555578199 22.555578199 19.736130924 - Na 22.555578199 22.555578199 22.555578199 - Na 22.555578199 25.375025473 25.375025473 - Na 25.375025473 22.555578199 25.375025473 - Na 25.375025473 25.375025473 22.555578199 - Cl 25.375025473 25.375025473 25.375025473 - Cl 25.375025473 22.555578199 22.555578199 - Cl 22.555578199 25.375025473 22.555578199 - Cl 22.555578199 22.555578199 25.375025473 - &END COORD - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + ABC 40.0 40.0 40.0 + PERIODIC NONE + &END CELL + &COORD + Na 0.000000000 0.000000000 0.000000000 + Na 0.000000000 2.819447275 2.819447275 + Na 2.819447275 0.000000000 2.819447275 + Na 2.819447275 2.819447275 0.000000000 + Cl 2.819447275 2.819447275 2.819447275 + Cl 2.819447275 0.000000000 0.000000000 + Cl 0.000000000 2.819447275 0.000000000 + Cl 0.000000000 0.000000000 2.819447275 + Na 0.000000000 0.000000000 5.638894550 + Na 0.000000000 2.819447275 8.458341824 + Na 2.819447275 0.000000000 8.458341824 + Na 2.819447275 2.819447275 5.638894550 + Cl 2.819447275 2.819447275 8.458341824 + Cl 2.819447275 0.000000000 5.638894550 + Cl 0.000000000 2.819447275 5.638894550 + Cl 0.000000000 0.000000000 8.458341824 + Na 0.000000000 0.000000000 11.277789099 + Na 0.000000000 2.819447275 14.097236374 + Na 2.819447275 0.000000000 14.097236374 + Na 2.819447275 2.819447275 11.277789099 + Cl 2.819447275 2.819447275 14.097236374 + Cl 2.819447275 0.000000000 11.277789099 + Cl 0.000000000 2.819447275 11.277789099 + Cl 0.000000000 0.000000000 14.097236374 + Na 0.000000000 0.000000000 16.916683649 + Na 0.000000000 2.819447275 19.736130924 + Na 2.819447275 0.000000000 19.736130924 + Na 2.819447275 2.819447275 16.916683649 + Cl 2.819447275 2.819447275 19.736130924 + Cl 2.819447275 0.000000000 16.916683649 + Cl 0.000000000 2.819447275 16.916683649 + Cl 0.000000000 0.000000000 19.736130924 + Na 0.000000000 0.000000000 22.555578199 + Na 0.000000000 2.819447275 25.375025473 + Na 2.819447275 0.000000000 25.375025473 + Na 2.819447275 2.819447275 22.555578199 + Cl 2.819447275 2.819447275 25.375025473 + Cl 2.819447275 0.000000000 22.555578199 + Cl 0.000000000 2.819447275 22.555578199 + Cl 0.000000000 0.000000000 25.375025473 + Na 0.000000000 5.638894550 0.000000000 + Na 0.000000000 8.458341824 2.819447275 + Na 2.819447275 5.638894550 2.819447275 + Na 2.819447275 8.458341824 0.000000000 + Cl 2.819447275 8.458341824 2.819447275 + Cl 2.819447275 5.638894550 0.000000000 + Cl 0.000000000 8.458341824 0.000000000 + Cl 0.000000000 5.638894550 2.819447275 + Na 0.000000000 5.638894550 5.638894550 + Na 0.000000000 8.458341824 8.458341824 + Na 2.819447275 5.638894550 8.458341824 + Na 2.819447275 8.458341824 5.638894550 + Cl 2.819447275 8.458341824 8.458341824 + Cl 2.819447275 5.638894550 5.638894550 + Cl 0.000000000 8.458341824 5.638894550 + Cl 0.000000000 5.638894550 8.458341824 + Na 0.000000000 5.638894550 11.277789099 + Na 0.000000000 8.458341824 14.097236374 + Na 2.819447275 5.638894550 14.097236374 + Na 2.819447275 8.458341824 11.277789099 + Cl 2.819447275 8.458341824 14.097236374 + Cl 2.819447275 5.638894550 11.277789099 + Cl 0.000000000 8.458341824 11.277789099 + Cl 0.000000000 5.638894550 14.097236374 + Na 0.000000000 5.638894550 16.916683649 + Na 0.000000000 8.458341824 19.736130924 + Na 2.819447275 5.638894550 19.736130924 + Na 2.819447275 8.458341824 16.916683649 + Cl 2.819447275 8.458341824 19.736130924 + Cl 2.819447275 5.638894550 16.916683649 + Cl 0.000000000 8.458341824 16.916683649 + Cl 0.000000000 5.638894550 19.736130924 + Na 0.000000000 5.638894550 22.555578199 + Na 0.000000000 8.458341824 25.375025473 + Na 2.819447275 5.638894550 25.375025473 + Na 2.819447275 8.458341824 22.555578199 + Cl 2.819447275 8.458341824 25.375025473 + Cl 2.819447275 5.638894550 22.555578199 + Cl 0.000000000 8.458341824 22.555578199 + Cl 0.000000000 5.638894550 25.375025473 + Na 0.000000000 11.277789099 0.000000000 + Na 0.000000000 14.097236374 2.819447275 + Na 2.819447275 11.277789099 2.819447275 + Na 2.819447275 14.097236374 0.000000000 + Cl 2.819447275 14.097236374 2.819447275 + Cl 2.819447275 11.277789099 0.000000000 + Cl 0.000000000 14.097236374 0.000000000 + Cl 0.000000000 11.277789099 2.819447275 + Na 0.000000000 11.277789099 5.638894550 + Na 0.000000000 14.097236374 8.458341824 + Na 2.819447275 11.277789099 8.458341824 + Na 2.819447275 14.097236374 5.638894550 + Cl 2.819447275 14.097236374 8.458341824 + Cl 2.819447275 11.277789099 5.638894550 + Cl 0.000000000 14.097236374 5.638894550 + Cl 0.000000000 11.277789099 8.458341824 + Na 0.000000000 11.277789099 11.277789099 + Na 0.000000000 14.097236374 14.097236374 + Na 2.819447275 11.277789099 14.097236374 + Na 2.819447275 14.097236374 11.277789099 + Cl 2.819447275 14.097236374 14.097236374 + Cl 2.819447275 11.277789099 11.277789099 + Cl 0.000000000 14.097236374 11.277789099 + Cl 0.000000000 11.277789099 14.097236374 + Na 0.000000000 11.277789099 16.916683649 + Na 0.000000000 14.097236374 19.736130924 + Na 2.819447275 11.277789099 19.736130924 + Na 2.819447275 14.097236374 16.916683649 + Cl 2.819447275 14.097236374 19.736130924 + Cl 2.819447275 11.277789099 16.916683649 + Cl 0.000000000 14.097236374 16.916683649 + Cl 0.000000000 11.277789099 19.736130924 + Na 0.000000000 11.277789099 22.555578199 + Na 0.000000000 14.097236374 25.375025473 + Na 2.819447275 11.277789099 25.375025473 + Na 2.819447275 14.097236374 22.555578199 + Cl 2.819447275 14.097236374 25.375025473 + Cl 2.819447275 11.277789099 22.555578199 + Cl 0.000000000 14.097236374 22.555578199 + Cl 0.000000000 11.277789099 25.375025473 + Na 0.000000000 16.916683649 0.000000000 + Na 0.000000000 19.736130924 2.819447275 + Na 2.819447275 16.916683649 2.819447275 + Na 2.819447275 19.736130924 0.000000000 + Cl 2.819447275 19.736130924 2.819447275 + Cl 2.819447275 16.916683649 0.000000000 + Cl 0.000000000 19.736130924 0.000000000 + Cl 0.000000000 16.916683649 2.819447275 + Na 0.000000000 16.916683649 5.638894550 + Na 0.000000000 19.736130924 8.458341824 + Na 2.819447275 16.916683649 8.458341824 + Na 2.819447275 19.736130924 5.638894550 + Cl 2.819447275 19.736130924 8.458341824 + Cl 2.819447275 16.916683649 5.638894550 + Cl 0.000000000 19.736130924 5.638894550 + Cl 0.000000000 16.916683649 8.458341824 + Na 0.000000000 16.916683649 11.277789099 + Na 0.000000000 19.736130924 14.097236374 + Na 2.819447275 16.916683649 14.097236374 + Na 2.819447275 19.736130924 11.277789099 + Cl 2.819447275 19.736130924 14.097236374 + Cl 2.819447275 16.916683649 11.277789099 + Cl 0.000000000 19.736130924 11.277789099 + Cl 0.000000000 16.916683649 14.097236374 + Na 0.000000000 16.916683649 16.916683649 + Na 0.000000000 19.736130924 19.736130924 + Na 2.819447275 16.916683649 19.736130924 + Na 2.819447275 19.736130924 16.916683649 + Cl 2.819447275 19.736130924 19.736130924 + Cl 2.819447275 16.916683649 16.916683649 + Cl 0.000000000 19.736130924 16.916683649 + Cl 0.000000000 16.916683649 19.736130924 + Na 0.000000000 16.916683649 22.555578199 + Na 0.000000000 19.736130924 25.375025473 + Na 2.819447275 16.916683649 25.375025473 + Na 2.819447275 19.736130924 22.555578199 + Cl 2.819447275 19.736130924 25.375025473 + Cl 2.819447275 16.916683649 22.555578199 + Cl 0.000000000 19.736130924 22.555578199 + Cl 0.000000000 16.916683649 25.375025473 + Na 0.000000000 22.555578199 0.000000000 + Na 0.000000000 25.375025473 2.819447275 + Na 2.819447275 22.555578199 2.819447275 + Na 2.819447275 25.375025473 0.000000000 + Cl 2.819447275 25.375025473 2.819447275 + Cl 2.819447275 22.555578199 0.000000000 + Cl 0.000000000 25.375025473 0.000000000 + Cl 0.000000000 22.555578199 2.819447275 + Na 0.000000000 22.555578199 5.638894550 + Na 0.000000000 25.375025473 8.458341824 + Na 2.819447275 22.555578199 8.458341824 + Na 2.819447275 25.375025473 5.638894550 + Cl 2.819447275 25.375025473 8.458341824 + Cl 2.819447275 22.555578199 5.638894550 + Cl 0.000000000 25.375025473 5.638894550 + Cl 0.000000000 22.555578199 8.458341824 + Na 0.000000000 22.555578199 11.277789099 + Na 0.000000000 25.375025473 14.097236374 + Na 2.819447275 22.555578199 14.097236374 + Na 2.819447275 25.375025473 11.277789099 + Cl 2.819447275 25.375025473 14.097236374 + Cl 2.819447275 22.555578199 11.277789099 + Cl 0.000000000 25.375025473 11.277789099 + Cl 0.000000000 22.555578199 14.097236374 + Na 0.000000000 22.555578199 16.916683649 + Na 0.000000000 25.375025473 19.736130924 + Na 2.819447275 22.555578199 19.736130924 + Na 2.819447275 25.375025473 16.916683649 + Cl 2.819447275 25.375025473 19.736130924 + Cl 2.819447275 22.555578199 16.916683649 + Cl 0.000000000 25.375025473 16.916683649 + Cl 0.000000000 22.555578199 19.736130924 + Na 0.000000000 22.555578199 22.555578199 + Na 0.000000000 25.375025473 25.375025473 + Na 2.819447275 22.555578199 25.375025473 + 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14.097236374 22.555578199 + Cl 25.375025473 14.097236374 25.375025473 + Cl 25.375025473 11.277789099 22.555578199 + Cl 22.555578199 14.097236374 22.555578199 + Cl 22.555578199 11.277789099 25.375025473 + Na 22.555578199 16.916683649 0.000000000 + Na 22.555578199 19.736130924 2.819447275 + Na 25.375025473 16.916683649 2.819447275 + Na 25.375025473 19.736130924 0.000000000 + Cl 25.375025473 19.736130924 2.819447275 + Cl 25.375025473 16.916683649 0.000000000 + Cl 22.555578199 19.736130924 0.000000000 + Cl 22.555578199 16.916683649 2.819447275 + Na 22.555578199 16.916683649 5.638894550 + Na 22.555578199 19.736130924 8.458341824 + Na 25.375025473 16.916683649 8.458341824 + Na 25.375025473 19.736130924 5.638894550 + Cl 25.375025473 19.736130924 8.458341824 + Cl 25.375025473 16.916683649 5.638894550 + Cl 22.555578199 19.736130924 5.638894550 + Cl 22.555578199 16.916683649 8.458341824 + Na 22.555578199 16.916683649 11.277789099 + Na 22.555578199 19.736130924 14.097236374 + Na 25.375025473 16.916683649 14.097236374 + Na 25.375025473 19.736130924 11.277789099 + Cl 25.375025473 19.736130924 14.097236374 + Cl 25.375025473 16.916683649 11.277789099 + Cl 22.555578199 19.736130924 11.277789099 + Cl 22.555578199 16.916683649 14.097236374 + Na 22.555578199 16.916683649 16.916683649 + Na 22.555578199 19.736130924 19.736130924 + Na 25.375025473 16.916683649 19.736130924 + Na 25.375025473 19.736130924 16.916683649 + Cl 25.375025473 19.736130924 19.736130924 + Cl 25.375025473 16.916683649 16.916683649 + Cl 22.555578199 19.736130924 16.916683649 + Cl 22.555578199 16.916683649 19.736130924 + Na 22.555578199 16.916683649 22.555578199 + Na 22.555578199 19.736130924 25.375025473 + Na 25.375025473 16.916683649 25.375025473 + Na 25.375025473 19.736130924 22.555578199 + Cl 25.375025473 19.736130924 25.375025473 + Cl 25.375025473 16.916683649 22.555578199 + Cl 22.555578199 19.736130924 22.555578199 + Cl 22.555578199 16.916683649 25.375025473 + Na 22.555578199 22.555578199 0.000000000 + Na 22.555578199 25.375025473 2.819447275 + Na 25.375025473 22.555578199 2.819447275 + Na 25.375025473 25.375025473 0.000000000 + Cl 25.375025473 25.375025473 2.819447275 + Cl 25.375025473 22.555578199 0.000000000 + Cl 22.555578199 25.375025473 0.000000000 + Cl 22.555578199 22.555578199 2.819447275 + Na 22.555578199 22.555578199 5.638894550 + Na 22.555578199 25.375025473 8.458341824 + Na 25.375025473 22.555578199 8.458341824 + Na 25.375025473 25.375025473 5.638894550 + Cl 25.375025473 25.375025473 8.458341824 + Cl 25.375025473 22.555578199 5.638894550 + Cl 22.555578199 25.375025473 5.638894550 + Cl 22.555578199 22.555578199 8.458341824 + Na 22.555578199 22.555578199 11.277789099 + Na 22.555578199 25.375025473 14.097236374 + Na 25.375025473 22.555578199 14.097236374 + Na 25.375025473 25.375025473 11.277789099 + Cl 25.375025473 25.375025473 14.097236374 + Cl 25.375025473 22.555578199 11.277789099 + Cl 22.555578199 25.375025473 11.277789099 + Cl 22.555578199 22.555578199 14.097236374 + Na 22.555578199 22.555578199 16.916683649 + Na 22.555578199 25.375025473 19.736130924 + Na 25.375025473 22.555578199 19.736130924 + Na 25.375025473 25.375025473 16.916683649 + Cl 25.375025473 25.375025473 19.736130924 + Cl 25.375025473 22.555578199 16.916683649 + Cl 22.555578199 25.375025473 16.916683649 + Cl 22.555578199 22.555578199 19.736130924 + Na 22.555578199 22.555578199 22.555578199 + Na 22.555578199 25.375025473 25.375025473 + Na 25.375025473 22.555578199 25.375025473 + Na 25.375025473 25.375025473 22.555578199 + Cl 25.375025473 25.375025473 25.375025473 + Cl 25.375025473 22.555578199 22.555578199 + Cl 22.555578199 25.375025473 22.555578199 + Cl 22.555578199 22.555578199 25.375025473 + &END COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-pol/quartz_cg.inp b/tests/Fist/regtest-pol/quartz_cg.inp index fc1d192c36..1bab9fe660 100644 --- a/tests/Fist/regtest-pol/quartz_cg.inp +++ b/tests/Fist/regtest-pol/quartz_cg.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT quartz_cg PRINT_LEVEL MEDIUM + PROJECT quartz_cg RUN_TYPE MD &END GLOBAL + &MOTION &MD STEPS 5 @@ -11,33 +12,46 @@ TIMESTEP 1.0 &END MD &END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &SPLINE - EMAX_SPLINE 1.0 - RCUT_NB 80.00 - &END SPLINE - # parameters are rubbish, this is just a test - &BOND - KIND HARMONIC - ATOMS O Si - K 0.2 - R0 [angstrom] 1.61 - &END BOND &BEND - KIND HARMONIC ATOMS Si O Si K 0.02 + KIND HARMONIC THETA0 [deg] 150.0 &END BEND &BEND - KIND HARMONIC ATOMS O Si O K 0.05 + KIND HARMONIC THETA0 [deg] 109.4 &END BEND + # parameters are rubbish, this is just a test + &BOND + ATOMS O Si + K 0.2 + KIND HARMONIC + R0 [angstrom] 1.61 + &END BOND + &CHARGE + ATOM O + CHARGE -0.5 + &END CHARGE + &CHARGE + ATOM Si + CHARGE 1.0 + &END CHARGE + &DIPOLE + APOL 1.0 + ATOM O + &END DIPOLE + &DIPOLE + APOL 0.0 + ATOM Si + &END DIPOLE &NONBONDED &LENNARD-JONES ATOMS O Si @@ -55,37 +69,25 @@ SIGMA [bohr] 7.55890453569 &END LENNARD-JONES &END NONBONDED - &CHARGE - ATOM O - CHARGE -0.5 - &END CHARGE - &CHARGE - ATOM Si - CHARGE 1.0 - &END CHARGE - &DIPOLE - ATOM O - APOL 1.0 - &END DIPOLE - &DIPOLE - ATOM Si - APOL 0.0 - &END DIPOLE + &SPLINE + EMAX_SPLINE 1.0 + RCUT_NB 80.00 + &END SPLINE &END FORCEFIELD &POISSON PERIODIC XYZ POISSON_SOLVER PERIODIC &EWALD - EWALD_TYPE EWALD ALPHA 0.3 + EWALD_TYPE EWALD GMAX 11 O_SPLINE 6 &MULTIPOLES T - MAX_MULTIPOLE_EXPANSION DIPOLE - POL_SCF CONJUGATE_GRADIENT EPS_POL 1.0e-6 MAX_IPOL_ITER 100 - &END MULTIPOLES + MAX_MULTIPOLE_EXPANSION DIPOLE + POL_SCF CONJUGATE_GRADIENT + &END MULTIPOLES &END EWALD &END POISSON &END MM @@ -97,78 +99,78 @@ PERIODIC XYZ &END CELL &COORD - Si 6.6688610997 -2.1429859310 3.5853174733 - Si 6.0662940582 2.0424819935 2.2179292423 - O 7.1022208405 -1.2876324097 4.8751494127 - O 6.1032827533 0.7561701349 1.1709459762 - O 8.1753884089 -1.0036369541 0.6566261306 - O 7.3554546344 2.4370687319 3.1180891103 - O 7.9688726125 -2.6415237027 2.7527658950 - O 8.8961378380 0.6401394641 4.4641414291 - Si 6.8905684839 -0.1338521216 0.0503559419 - Si 3.4493209614 -6.3011835849 9.1195597912 - Si 3.4758475811 -1.8802487136 6.8415268624 - O 3.2713290824 -5.1400997033 10.2134166905 - O 3.6751483178 -3.0331038017 5.7345330433 - O 5.6769678602 -4.7115177540 6.6470253599 - O 4.9428229519 -1.7361847805 7.4789376087 - O 5.0247128354 -6.3813630467 8.7296948326 - O 5.3938263712 -3.4340691894 9.7151687932 - Si 4.8984663260 -4.0284464750 5.3661938629 - Si 3.2897289301 2.4212530840 3.5725007199 - Si 3.9488907796 6.2270183310 1.4685100484 - O 3.3498981126 3.7697786126 4.5394502235 - O 3.9288555378 4.9550471190 0.4440313186 - O 5.9812861461 3.3387718614 1.2515261826 - O 5.4087270294 6.4826226245 2.2103539507 - O 4.7354521551 1.8517905123 3.1521513436 - O 5.9304946256 4.9824409653 4.4208388328 - Si 5.1062161890 3.9134827582 -0.0034511652 - Si 1.4694876678 -2.4410927808 9.0911037462 - Si 1.2359386583 2.5595655070 7.6106455988 - O 1.9181109793 -1.5427287510 10.3665846882 - O 1.1129095639 1.3399891983 6.4964900346 - O 2.8360575313 -0.4027906164 6.5292467982 - O 2.7028916279 2.8427455065 8.2551750234 - O 2.6115335249 -2.6752035499 7.9581671761 - O 3.3946505032 0.4474497798 9.4874521100 - Si 1.8204415995 0.2704287788 5.4638816445 - Si 3.8830833731 1.8235719828 8.8144861158 - Si 3.7299052833 6.4918480672 7.5946081373 - O 4.5482155165 2.5325489994 10.1280068340 - O 4.1089428817 5.3005255984 6.5392039791 - O 5.6435262725 3.2483575028 5.9372489329 - O 4.9852703377 6.7255856134 8.5811117073 - O 5.0050716202 1.3828059123 7.7261645595 - O 6.0126433529 4.6055320259 9.6686536675 - Si 4.6843836932 4.4007056650 5.2981746338 - Si 1.4504626761 -2.1976391430 3.5692998220 - Si 1.1693264865 2.0638654950 1.2941397924 - O 1.1255353563 -1.0277279464 4.7042466766 - O 1.3106878058 0.7976983286 0.2824350414 - O 3.4564885834 -0.4903905833 1.2930599338 - O 2.5305393088 2.4457550217 2.1089840655 - O 3.0102191257 -2.3165730704 3.0990240833 - O 2.7824513138 1.2235811092 4.5601827983 - Si 2.5809538857 -0.1409918882 -0.0402467023 - Si 3.9230722905 -6.4874065540 3.6454517803 - Si 4.1343196626 -1.7056219320 2.0912587007 - O 4.1018334859 -5.2560115424 4.6805684120 - O 4.1090863404 -3.0386155755 1.1480894581 - O 5.6421885383 -5.0163429426 0.6547098133 - O 5.5915925975 -1.3445846408 2.6987569924 - O 4.9660170384 -6.8526649421 2.4048309505 - O 5.8953626990 -3.4343265617 4.2070456990 - Si 4.4155470889 -4.1718990315 0.0194059275 - Si 5.8349364626 -2.1339015063 8.7979883168 - Si 6.2206080463 2.0037461103 6.8033633143 - O 5.8301857470 -0.9628144202 9.9401936821 - O 6.5334348756 0.7173283179 5.8716322746 - O 8.5380071811 -0.5323179586 6.9670245718 - O 7.4659048655 2.4782505330 7.7472826292 - O 7.3434959977 -2.5836035920 8.4008741368 - O 7.8642080091 0.8687369557 9.9480935972 - Si 7.8901472706 -0.0681180127 5.5381747791 + Si 6.6688610997 -2.1429859310 3.5853174733 + Si 6.0662940582 2.0424819935 2.2179292423 + O 7.1022208405 -1.2876324097 4.8751494127 + O 6.1032827533 0.7561701349 1.1709459762 + O 8.1753884089 -1.0036369541 0.6566261306 + O 7.3554546344 2.4370687319 3.1180891103 + O 7.9688726125 -2.6415237027 2.7527658950 + O 8.8961378380 0.6401394641 4.4641414291 + Si 6.8905684839 -0.1338521216 0.0503559419 + Si 3.4493209614 -6.3011835849 9.1195597912 + Si 3.4758475811 -1.8802487136 6.8415268624 + O 3.2713290824 -5.1400997033 10.2134166905 + O 3.6751483178 -3.0331038017 5.7345330433 + O 5.6769678602 -4.7115177540 6.6470253599 + O 4.9428229519 -1.7361847805 7.4789376087 + O 5.0247128354 -6.3813630467 8.7296948326 + O 5.3938263712 -3.4340691894 9.7151687932 + Si 4.8984663260 -4.0284464750 5.3661938629 + Si 3.2897289301 2.4212530840 3.5725007199 + Si 3.9488907796 6.2270183310 1.4685100484 + O 3.3498981126 3.7697786126 4.5394502235 + O 3.9288555378 4.9550471190 0.4440313186 + O 5.9812861461 3.3387718614 1.2515261826 + O 5.4087270294 6.4826226245 2.2103539507 + O 4.7354521551 1.8517905123 3.1521513436 + O 5.9304946256 4.9824409653 4.4208388328 + Si 5.1062161890 3.9134827582 -0.0034511652 + Si 1.4694876678 -2.4410927808 9.0911037462 + Si 1.2359386583 2.5595655070 7.6106455988 + O 1.9181109793 -1.5427287510 10.3665846882 + O 1.1129095639 1.3399891983 6.4964900346 + O 2.8360575313 -0.4027906164 6.5292467982 + O 2.7028916279 2.8427455065 8.2551750234 + O 2.6115335249 -2.6752035499 7.9581671761 + O 3.3946505032 0.4474497798 9.4874521100 + Si 1.8204415995 0.2704287788 5.4638816445 + Si 3.8830833731 1.8235719828 8.8144861158 + Si 3.7299052833 6.4918480672 7.5946081373 + O 4.5482155165 2.5325489994 10.1280068340 + O 4.1089428817 5.3005255984 6.5392039791 + O 5.6435262725 3.2483575028 5.9372489329 + O 4.9852703377 6.7255856134 8.5811117073 + O 5.0050716202 1.3828059123 7.7261645595 + O 6.0126433529 4.6055320259 9.6686536675 + Si 4.6843836932 4.4007056650 5.2981746338 + Si 1.4504626761 -2.1976391430 3.5692998220 + Si 1.1693264865 2.0638654950 1.2941397924 + O 1.1255353563 -1.0277279464 4.7042466766 + O 1.3106878058 0.7976983286 0.2824350414 + O 3.4564885834 -0.4903905833 1.2930599338 + O 2.5305393088 2.4457550217 2.1089840655 + O 3.0102191257 -2.3165730704 3.0990240833 + O 2.7824513138 1.2235811092 4.5601827983 + Si 2.5809538857 -0.1409918882 -0.0402467023 + Si 3.9230722905 -6.4874065540 3.6454517803 + Si 4.1343196626 -1.7056219320 2.0912587007 + O 4.1018334859 -5.2560115424 4.6805684120 + O 4.1090863404 -3.0386155755 1.1480894581 + O 5.6421885383 -5.0163429426 0.6547098133 + O 5.5915925975 -1.3445846408 2.6987569924 + O 4.9660170384 -6.8526649421 2.4048309505 + O 5.8953626990 -3.4343265617 4.2070456990 + Si 4.4155470889 -4.1718990315 0.0194059275 + Si 5.8349364626 -2.1339015063 8.7979883168 + Si 6.2206080463 2.0037461103 6.8033633143 + O 5.8301857470 -0.9628144202 9.9401936821 + O 6.5334348756 0.7173283179 5.8716322746 + O 8.5380071811 -0.5323179586 6.9670245718 + O 7.4659048655 2.4782505330 7.7472826292 + O 7.3434959977 -2.5836035920 8.4008741368 + O 7.8642080091 0.8687369557 9.9480935972 + Si 7.8901472706 -0.0681180127 5.5381747791 &END COORD &TOPOLOGY &GENERATE diff --git a/tests/Fist/regtest-pol/quartz_sc.inp b/tests/Fist/regtest-pol/quartz_sc.inp index 6dad7465df..d05719696f 100644 --- a/tests/Fist/regtest-pol/quartz_sc.inp +++ b/tests/Fist/regtest-pol/quartz_sc.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT quartz_sc PRINT_LEVEL MEDIUM + PROJECT quartz_sc RUN_TYPE MD &END GLOBAL + &MOTION &MD STEPS 5 @@ -11,33 +12,46 @@ TIMESTEP 1.0 &END MD &END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &SPLINE - EMAX_SPLINE 1.0 - RCUT_NB 80.00 - &END SPLINE - # parameters are rubbish, this is just a test - &BOND - KIND HARMONIC - ATOMS O Si - K 0.2 - R0 [angstrom] 1.61 - &END BOND &BEND - KIND HARMONIC ATOMS Si O Si K 0.02 + KIND HARMONIC THETA0 [deg] 150.0 &END BEND &BEND - KIND HARMONIC ATOMS O Si O K 0.05 + KIND HARMONIC THETA0 [deg] 109.4 &END BEND + # parameters are rubbish, this is just a test + &BOND + ATOMS O Si + K 0.2 + KIND HARMONIC + R0 [angstrom] 1.61 + &END BOND + &CHARGE + ATOM O + CHARGE -0.5 + &END CHARGE + &CHARGE + ATOM Si + CHARGE 1.0 + &END CHARGE + &DIPOLE + APOL 1.0 + ATOM O + &END DIPOLE + &DIPOLE + APOL 0.0 + ATOM Si + &END DIPOLE &NONBONDED &LENNARD-JONES ATOMS O Si @@ -55,37 +69,25 @@ SIGMA [bohr] 7.55890453569 &END LENNARD-JONES &END NONBONDED - &CHARGE - ATOM O - CHARGE -0.5 - &END CHARGE - &CHARGE - ATOM Si - CHARGE 1.0 - &END CHARGE - &DIPOLE - ATOM O - APOL 1.0 - &END DIPOLE - &DIPOLE - ATOM Si - APOL 0.0 - &END DIPOLE + &SPLINE + EMAX_SPLINE 1.0 + RCUT_NB 80.00 + &END SPLINE &END FORCEFIELD &POISSON PERIODIC XYZ POISSON_SOLVER PERIODIC &EWALD - EWALD_TYPE EWALD ALPHA 0.3 + EWALD_TYPE EWALD GMAX 11 O_SPLINE 6 &MULTIPOLES T - MAX_MULTIPOLE_EXPANSION DIPOLE - POL_SCF SELF_CONSISTENT EPS_POL 1.0e-6 MAX_IPOL_ITER 100 - &END MULTIPOLES + MAX_MULTIPOLE_EXPANSION DIPOLE + POL_SCF SELF_CONSISTENT + &END MULTIPOLES &END EWALD &END POISSON &END MM @@ -97,78 +99,78 @@ PERIODIC XYZ &END CELL &COORD - Si 6.6688610997 -2.1429859310 3.5853174733 - Si 6.0662940582 2.0424819935 2.2179292423 - O 7.1022208405 -1.2876324097 4.8751494127 - O 6.1032827533 0.7561701349 1.1709459762 - O 8.1753884089 -1.0036369541 0.6566261306 - O 7.3554546344 2.4370687319 3.1180891103 - O 7.9688726125 -2.6415237027 2.7527658950 - O 8.8961378380 0.6401394641 4.4641414291 - Si 6.8905684839 -0.1338521216 0.0503559419 - Si 3.4493209614 -6.3011835849 9.1195597912 - Si 3.4758475811 -1.8802487136 6.8415268624 - O 3.2713290824 -5.1400997033 10.2134166905 - O 3.6751483178 -3.0331038017 5.7345330433 - O 5.6769678602 -4.7115177540 6.6470253599 - O 4.9428229519 -1.7361847805 7.4789376087 - O 5.0247128354 -6.3813630467 8.7296948326 - O 5.3938263712 -3.4340691894 9.7151687932 - Si 4.8984663260 -4.0284464750 5.3661938629 - Si 3.2897289301 2.4212530840 3.5725007199 - Si 3.9488907796 6.2270183310 1.4685100484 - O 3.3498981126 3.7697786126 4.5394502235 - O 3.9288555378 4.9550471190 0.4440313186 - O 5.9812861461 3.3387718614 1.2515261826 - O 5.4087270294 6.4826226245 2.2103539507 - O 4.7354521551 1.8517905123 3.1521513436 - O 5.9304946256 4.9824409653 4.4208388328 - Si 5.1062161890 3.9134827582 -0.0034511652 - Si 1.4694876678 -2.4410927808 9.0911037462 - Si 1.2359386583 2.5595655070 7.6106455988 - O 1.9181109793 -1.5427287510 10.3665846882 - O 1.1129095639 1.3399891983 6.4964900346 - O 2.8360575313 -0.4027906164 6.5292467982 - O 2.7028916279 2.8427455065 8.2551750234 - O 2.6115335249 -2.6752035499 7.9581671761 - O 3.3946505032 0.4474497798 9.4874521100 - Si 1.8204415995 0.2704287788 5.4638816445 - Si 3.8830833731 1.8235719828 8.8144861158 - Si 3.7299052833 6.4918480672 7.5946081373 - O 4.5482155165 2.5325489994 10.1280068340 - O 4.1089428817 5.3005255984 6.5392039791 - O 5.6435262725 3.2483575028 5.9372489329 - O 4.9852703377 6.7255856134 8.5811117073 - O 5.0050716202 1.3828059123 7.7261645595 - O 6.0126433529 4.6055320259 9.6686536675 - Si 4.6843836932 4.4007056650 5.2981746338 - Si 1.4504626761 -2.1976391430 3.5692998220 - Si 1.1693264865 2.0638654950 1.2941397924 - O 1.1255353563 -1.0277279464 4.7042466766 - O 1.3106878058 0.7976983286 0.2824350414 - O 3.4564885834 -0.4903905833 1.2930599338 - O 2.5305393088 2.4457550217 2.1089840655 - O 3.0102191257 -2.3165730704 3.0990240833 - O 2.7824513138 1.2235811092 4.5601827983 - Si 2.5809538857 -0.1409918882 -0.0402467023 - Si 3.9230722905 -6.4874065540 3.6454517803 - Si 4.1343196626 -1.7056219320 2.0912587007 - O 4.1018334859 -5.2560115424 4.6805684120 - O 4.1090863404 -3.0386155755 1.1480894581 - O 5.6421885383 -5.0163429426 0.6547098133 - O 5.5915925975 -1.3445846408 2.6987569924 - O 4.9660170384 -6.8526649421 2.4048309505 - O 5.8953626990 -3.4343265617 4.2070456990 - Si 4.4155470889 -4.1718990315 0.0194059275 - Si 5.8349364626 -2.1339015063 8.7979883168 - Si 6.2206080463 2.0037461103 6.8033633143 - O 5.8301857470 -0.9628144202 9.9401936821 - O 6.5334348756 0.7173283179 5.8716322746 - O 8.5380071811 -0.5323179586 6.9670245718 - O 7.4659048655 2.4782505330 7.7472826292 - O 7.3434959977 -2.5836035920 8.4008741368 - O 7.8642080091 0.8687369557 9.9480935972 - Si 7.8901472706 -0.0681180127 5.5381747791 + Si 6.6688610997 -2.1429859310 3.5853174733 + Si 6.0662940582 2.0424819935 2.2179292423 + O 7.1022208405 -1.2876324097 4.8751494127 + O 6.1032827533 0.7561701349 1.1709459762 + O 8.1753884089 -1.0036369541 0.6566261306 + O 7.3554546344 2.4370687319 3.1180891103 + O 7.9688726125 -2.6415237027 2.7527658950 + O 8.8961378380 0.6401394641 4.4641414291 + Si 6.8905684839 -0.1338521216 0.0503559419 + Si 3.4493209614 -6.3011835849 9.1195597912 + Si 3.4758475811 -1.8802487136 6.8415268624 + O 3.2713290824 -5.1400997033 10.2134166905 + O 3.6751483178 -3.0331038017 5.7345330433 + O 5.6769678602 -4.7115177540 6.6470253599 + O 4.9428229519 -1.7361847805 7.4789376087 + O 5.0247128354 -6.3813630467 8.7296948326 + O 5.3938263712 -3.4340691894 9.7151687932 + Si 4.8984663260 -4.0284464750 5.3661938629 + Si 3.2897289301 2.4212530840 3.5725007199 + Si 3.9488907796 6.2270183310 1.4685100484 + O 3.3498981126 3.7697786126 4.5394502235 + O 3.9288555378 4.9550471190 0.4440313186 + O 5.9812861461 3.3387718614 1.2515261826 + O 5.4087270294 6.4826226245 2.2103539507 + O 4.7354521551 1.8517905123 3.1521513436 + O 5.9304946256 4.9824409653 4.4208388328 + Si 5.1062161890 3.9134827582 -0.0034511652 + Si 1.4694876678 -2.4410927808 9.0911037462 + Si 1.2359386583 2.5595655070 7.6106455988 + O 1.9181109793 -1.5427287510 10.3665846882 + O 1.1129095639 1.3399891983 6.4964900346 + O 2.8360575313 -0.4027906164 6.5292467982 + O 2.7028916279 2.8427455065 8.2551750234 + O 2.6115335249 -2.6752035499 7.9581671761 + O 3.3946505032 0.4474497798 9.4874521100 + Si 1.8204415995 0.2704287788 5.4638816445 + Si 3.8830833731 1.8235719828 8.8144861158 + Si 3.7299052833 6.4918480672 7.5946081373 + O 4.5482155165 2.5325489994 10.1280068340 + O 4.1089428817 5.3005255984 6.5392039791 + O 5.6435262725 3.2483575028 5.9372489329 + O 4.9852703377 6.7255856134 8.5811117073 + O 5.0050716202 1.3828059123 7.7261645595 + O 6.0126433529 4.6055320259 9.6686536675 + Si 4.6843836932 4.4007056650 5.2981746338 + Si 1.4504626761 -2.1976391430 3.5692998220 + Si 1.1693264865 2.0638654950 1.2941397924 + O 1.1255353563 -1.0277279464 4.7042466766 + O 1.3106878058 0.7976983286 0.2824350414 + O 3.4564885834 -0.4903905833 1.2930599338 + O 2.5305393088 2.4457550217 2.1089840655 + O 3.0102191257 -2.3165730704 3.0990240833 + O 2.7824513138 1.2235811092 4.5601827983 + Si 2.5809538857 -0.1409918882 -0.0402467023 + Si 3.9230722905 -6.4874065540 3.6454517803 + Si 4.1343196626 -1.7056219320 2.0912587007 + O 4.1018334859 -5.2560115424 4.6805684120 + O 4.1090863404 -3.0386155755 1.1480894581 + O 5.6421885383 -5.0163429426 0.6547098133 + O 5.5915925975 -1.3445846408 2.6987569924 + O 4.9660170384 -6.8526649421 2.4048309505 + O 5.8953626990 -3.4343265617 4.2070456990 + Si 4.4155470889 -4.1718990315 0.0194059275 + Si 5.8349364626 -2.1339015063 8.7979883168 + Si 6.2206080463 2.0037461103 6.8033633143 + O 5.8301857470 -0.9628144202 9.9401936821 + O 6.5334348756 0.7173283179 5.8716322746 + O 8.5380071811 -0.5323179586 6.9670245718 + O 7.4659048655 2.4782505330 7.7472826292 + O 7.3434959977 -2.5836035920 8.4008741368 + O 7.8642080091 0.8687369557 9.9480935972 + Si 7.8901472706 -0.0681180127 5.5381747791 &END COORD &TOPOLOGY &GENERATE diff --git a/tests/Fist/regtest-quip/Quip_Cu_LJ.inp b/tests/Fist/regtest-quip/Quip_Cu_LJ.inp index c68551461b..b5d0b68977 100644 --- a/tests/Fist/regtest-quip/Quip_Cu_LJ.inp +++ b/tests/Fist/regtest-quip/Quip_Cu_LJ.inp @@ -1,6 +1,7 @@ &GLOBAL PROJECT Quip_Cu_LJ &END GLOBAL + &FORCE_EVAL METHOD FIST &MM @@ -8,13 +9,13 @@ &CHARGE ATOM Cu CHARGE 0.0 - &END + &END CHARGE &NONBONDED - &QUIP - ATOMS Cu Cu - INIT_ARGS IP LJ - PARM_FILE_NAME ip.parms.LJ.xml - &END QUIP + &QUIP + ATOMS Cu Cu + INIT_ARGS IP LJ + PARM_FILE_NAME ip.parms.LJ.xml + &END QUIP &END NONBONDED &END FORCEFIELD &POISSON diff --git a/tests/Fist/regtest-spgr/zro.inp b/tests/Fist/regtest-spgr/zro.inp index 7db01cdeae..f60f0036c1 100644 --- a/tests/Fist/regtest-spgr/zro.inp +++ b/tests/Fist/regtest-spgr/zro.inp @@ -1,112 +1,114 @@ &GLOBAL - PROJECT_NAME zro - PRINT_LEVEL medium - RUN_TYPE CELL_OPT + PRINT_LEVEL medium + PROJECT_NAME zro + RUN_TYPE CELL_OPT &END GLOBAL + &MOTION &CELL_OPT - OPTIMIZER CG - MAX_ITER 1 - KEEP_ANGLES T - KEEP_SYMMETRY T - KEEP_SPACE_GROUP T EPS_SYMMETRY 1e-4 + KEEP_ANGLES T + KEEP_SPACE_GROUP T + KEEP_SYMMETRY T + MAX_ITER 1 + OPTIMIZER CG &END CELL_OPT &END MOTION + &FORCE_EVAL - METHOD FIST - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &SHELL O - CORE_CHARGE +0.077 - SHELL_CHARGE -2.077 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 27.29 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &SHELL Zr - CORE_CHARGE +2.65 - SHELL_CHARGE +1.35 - MASS_FRACTION 0.01 - SPRING [eV*angstrom^-2] 169.617 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &WILLIAMS - ATOMS O O - A [eV] 22764.30 - B [angstrom^-1] 1/0.1490 - C [eV*angstrom^6] 27.890 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS O Zr - A [eV] 985.869 - B [angstrom^-1] 1/0.3760 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS Zr Zr - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 8 8 8 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &PRINT - &STRESS_TENSOR ON - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 5.1690000000 0.0000000000 0.0000000000 - B 0.0000000000 5.2320000000 0.0000000000 - C -0.8585260429 0.0000000000 5.2715475938 - SYMMETRY MONOCLINIC - PERIODIC XYZ - MULTIPLE_UNIT_CELL 1 1 1 - &END CELL - &COORD - SCALED T - Zr 0.275800 0.040400 0.208900 ZrO2 1 - Zr 0.275800 0.459600 0.708900 ZrO2 1 - Zr 0.724200 0.540400 0.291100 ZrO2 1 - Zr 0.724200 0.959600 0.791100 ZrO2 1 - O 0.069000 0.342000 0.345000 ZrO2 1 - O 0.069000 0.158000 0.845000 ZrO2 1 - O 0.931000 0.842000 0.155000 ZrO2 1 - O 0.931000 0.658000 0.655000 ZrO2 1 - O 0.451000 0.758000 0.479000 ZrO2 1 - O 0.451000 0.742000 0.979000 ZrO2 1 - O 0.549000 0.258000 0.021000 ZrO2 1 - O 0.549000 0.242000 0.521000 ZrO2 1 - &END COORD - &TOPOLOGY - NUMBER_OF_ATOMS 12 - MULTIPLE_UNIT_CELL 1 1 1 - CONN_FILE_FORMAT OFF - DISABLE_EXCLUSION_LISTS T - PARA_RES OFF - &END TOPOLOGY - &END SUBSYS + METHOD FIST + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &NONBONDED + &WILLIAMS + A [eV] 22764.30 + ATOMS O O + B [angstrom^-1] 1/0.1490 + C [eV*angstrom^6] 27.890 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 985.869 + ATOMS O Zr + B [angstrom^-1] 1/0.3760 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS Zr Zr + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +0.077 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -2.077 + SPRING [eV*angstrom^-2] 27.29 + &END SHELL + &SHELL Zr + CORE_CHARGE +2.65 + MASS_FRACTION 0.01 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE +1.35 + SPRING [eV*angstrom^-2] 169.617 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 8 8 8 + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &PRINT + &STRESS_TENSOR ON + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + A 5.1690000000 0.0000000000 0.0000000000 + B 0.0000000000 5.2320000000 0.0000000000 + C -0.8585260429 0.0000000000 5.2715475938 + MULTIPLE_UNIT_CELL 1 1 1 + PERIODIC XYZ + SYMMETRY MONOCLINIC + &END CELL + &COORD + SCALED T + Zr 0.275800 0.040400 0.208900 ZrO2 1 + Zr 0.275800 0.459600 0.708900 ZrO2 1 + Zr 0.724200 0.540400 0.291100 ZrO2 1 + Zr 0.724200 0.959600 0.791100 ZrO2 1 + O 0.069000 0.342000 0.345000 ZrO2 1 + O 0.069000 0.158000 0.845000 ZrO2 1 + O 0.931000 0.842000 0.155000 ZrO2 1 + O 0.931000 0.658000 0.655000 ZrO2 1 + O 0.451000 0.758000 0.479000 ZrO2 1 + O 0.451000 0.742000 0.979000 ZrO2 1 + O 0.549000 0.258000 0.021000 ZrO2 1 + O 0.549000 0.242000 0.521000 ZrO2 1 + &END COORD + &TOPOLOGY + CONN_FILE_FORMAT OFF + DISABLE_EXCLUSION_LISTS T + MULTIPLE_UNIT_CELL 1 1 1 + NUMBER_OF_ATOMS 12 + PARA_RES OFF + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-spgr/zro_print_atoms.inp b/tests/Fist/regtest-spgr/zro_print_atoms.inp index 474b3d4bd6..743c356164 100644 --- a/tests/Fist/regtest-spgr/zro_print_atoms.inp +++ b/tests/Fist/regtest-spgr/zro_print_atoms.inp @@ -1,113 +1,115 @@ &GLOBAL - PROJECT_NAME zro_print_atoms - PRINT_LEVEL medium - RUN_TYPE CELL_OPT + PRINT_LEVEL medium + PROJECT_NAME zro_print_atoms + RUN_TYPE CELL_OPT &END GLOBAL + &MOTION &CELL_OPT - OPTIMIZER BFGS - MAX_ITER 1 - KEEP_ANGLES T - KEEP_SYMMETRY T - KEEP_SPACE_GROUP T EPS_SYMMETRY 1.e-4 + KEEP_ANGLES T + KEEP_SPACE_GROUP T + KEEP_SYMMETRY T + MAX_ITER 1 + OPTIMIZER BFGS SPGR_PRINT_ATOMS &END CELL_OPT &END MOTION + &FORCE_EVAL - METHOD FIST - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &SHELL O - CORE_CHARGE +0.077 - SHELL_CHARGE -2.077 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 27.29 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &SHELL Zr - CORE_CHARGE +2.65 - SHELL_CHARGE +1.35 - MASS_FRACTION 0.01 - SPRING [eV*angstrom^-2] 169.617 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &WILLIAMS - ATOMS O O - A [eV] 22764.30 - B [angstrom^-1] 1/0.1490 - C [eV*angstrom^6] 27.890 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS O Zr - A [eV] 985.869 - B [angstrom^-1] 1/0.3760 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS Zr Zr - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 8 8 8 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON - &END MM - &PRINT - &STRESS_TENSOR ON - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 5.1690000000 0.0000000000 0.0000000000 - B 0.0000000000 5.2320000000 0.0000000000 - C -0.8585260429 0.0000000000 5.2715475938 - SYMMETRY MONOCLINIC - PERIODIC XYZ - MULTIPLE_UNIT_CELL 1 1 1 - &END CELL - &COORD - SCALED T - Zr 0.275800 0.040400 0.208900 ZrO2 1 - Zr 0.275800 0.459600 0.708900 ZrO2 1 - Zr 0.724200 0.540400 0.291100 ZrO2 1 - Zr 0.724200 0.959600 0.791100 ZrO2 1 - O 0.069000 0.342000 0.345000 ZrO2 1 - O 0.069000 0.158000 0.845000 ZrO2 1 - O 0.931000 0.842000 0.155000 ZrO2 1 - O 0.931000 0.658000 0.655000 ZrO2 1 - O 0.451000 0.758000 0.479000 ZrO2 1 - O 0.451000 0.742000 0.979000 ZrO2 1 - O 0.549000 0.258000 0.021000 ZrO2 1 - O 0.549000 0.242000 0.521000 ZrO2 1 - &END COORD - &TOPOLOGY - NUMBER_OF_ATOMS 12 - MULTIPLE_UNIT_CELL 1 1 1 - CONN_FILE_FORMAT OFF - DISABLE_EXCLUSION_LISTS T - PARA_RES OFF - &END TOPOLOGY - &END SUBSYS + METHOD FIST + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &NONBONDED + &WILLIAMS + A [eV] 22764.30 + ATOMS O O + B [angstrom^-1] 1/0.1490 + C [eV*angstrom^6] 27.890 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 985.869 + ATOMS O Zr + B [angstrom^-1] 1/0.3760 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS Zr Zr + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +0.077 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -2.077 + SPRING [eV*angstrom^-2] 27.29 + &END SHELL + &SHELL Zr + CORE_CHARGE +2.65 + MASS_FRACTION 0.01 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE +1.35 + SPRING [eV*angstrom^-2] 169.617 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 8 8 8 + &RS_GRID + DISTRIBUTION_TYPE automatic + &END RS_GRID + &END EWALD + &END POISSON + &END MM + &PRINT + &STRESS_TENSOR ON + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + A 5.1690000000 0.0000000000 0.0000000000 + B 0.0000000000 5.2320000000 0.0000000000 + C -0.8585260429 0.0000000000 5.2715475938 + MULTIPLE_UNIT_CELL 1 1 1 + PERIODIC XYZ + SYMMETRY MONOCLINIC + &END CELL + &COORD + SCALED T + Zr 0.275800 0.040400 0.208900 ZrO2 1 + Zr 0.275800 0.459600 0.708900 ZrO2 1 + Zr 0.724200 0.540400 0.291100 ZrO2 1 + Zr 0.724200 0.959600 0.791100 ZrO2 1 + O 0.069000 0.342000 0.345000 ZrO2 1 + O 0.069000 0.158000 0.845000 ZrO2 1 + O 0.931000 0.842000 0.155000 ZrO2 1 + O 0.931000 0.658000 0.655000 ZrO2 1 + O 0.451000 0.758000 0.479000 ZrO2 1 + O 0.451000 0.742000 0.979000 ZrO2 1 + O 0.549000 0.258000 0.021000 ZrO2 1 + O 0.549000 0.242000 0.521000 ZrO2 1 + &END COORD + &TOPOLOGY + CONN_FILE_FORMAT OFF + DISABLE_EXCLUSION_LISTS T + MULTIPLE_UNIT_CELL 1 1 1 + NUMBER_OF_ATOMS 12 + PARA_RES OFF + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/water.inp b/tests/Fist/water.inp index 9acaa5bb1c..8ca1313975 100644 --- a/tests/Fist/water.inp +++ b/tests/Fist/water.inp @@ -1,3 +1,16 @@ +&GLOBAL + PROJECT water3 + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION &FORCE_EVAL METHOD FIST @@ -23,29 +36,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 20 O_SPLINE 6 &END EWALD @@ -56,30 +69,17 @@ ABC 24.955 24.955 24.955 &END CELL &COORD - O 22.9836691917178939 6.93183557997552668 0.754607553842305823 H2O - H 23.1493887587765457 6.38145839360815526 1.57291188465716791 H2O - H 23.8522379765498265 7.11351376960166615 0.293542155628028989 H2O - O 9.55748115579216773 10.1625527712466361 -12.8321807856825103 H2O - H 9.48825863164111638 10.8031673228011336 -13.5969168437373611 H2O - H 8.66207900403075648 9.75244702889359871 -12.6587787478834102 H2O - O 19.8436465738885985 10.0378451904347870 9.93036518412813862 H2O - H 19.1357369126550836 9.37699136789161081 9.68109397285001450 H2O - H 19.9908902622388958 10.0115791753817565 10.9191166153261410 H2O + O 22.9836691917178939 6.93183557997552668 0.754607553842305823 H2O + H 23.1493887587765457 6.38145839360815526 1.57291188465716791 H2O + H 23.8522379765498265 7.11351376960166615 0.293542155628028989 H2O + O 9.55748115579216773 10.1625527712466361 -12.8321807856825103 H2O + H 9.48825863164111638 10.8031673228011336 -13.5969168437373611 H2O + H 8.66207900403075648 9.75244702889359871 -12.6587787478834102 H2O + O 19.8436465738885985 10.0378451904347870 9.93036518412813862 H2O + H 19.1357369126550836 9.37699136789161081 9.68109397285001450 H2O + H 19.9908902622388958 10.0115791753817565 10.9191166153261410 H2O &END COORD &TOPOLOGY &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT water3 - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/water3.inp b/tests/Fist/water3.inp index 5790baf719..a3aa45a3c5 100644 --- a/tests/Fist/water3.inp +++ b/tests/Fist/water3.inp @@ -1,3 +1,32 @@ +&GLOBAL + PROJECT water3 + RUN_TYPE md +&END GLOBAL + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVT + STEPS 2 + TEMPERATURE 298 + TIMESTEP 2.5 + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 3 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION &FORCE_EVAL METHOD FIST @@ -23,29 +52,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON @@ -55,44 +84,15 @@ ABC 24.955 24.955 24.955 &END CELL &COORD - O 22.9836691917178939 6.93183557997552668 0.754607553842305823 H2O - H 23.1493887587765457 6.38145839360815526 1.57291188465716791 H2O - H 23.8522379765498265 7.11351376960166615 0.293542155628028989 H2O - O 9.55748115579216773 10.1625527712466361 -12.8321807856825103 H2O - H 9.48825863164111638 10.8031673228011336 -13.5969168437373611 H2O - H 8.66207900403075648 9.75244702889359871 -12.6587787478834102 H2O - O 19.8436465738885985 10.0378451904347870 9.93036518412813862 H2O - H 19.1357369126550836 9.37699136789161081 9.68109397285001450 H2O - H 19.9908902622388958 10.0115791753817565 10.9191166153261410 H2O + O 22.9836691917178939 6.93183557997552668 0.754607553842305823 H2O + H 23.1493887587765457 6.38145839360815526 1.57291188465716791 H2O + H 23.8522379765498265 7.11351376960166615 0.293542155628028989 H2O + O 9.55748115579216773 10.1625527712466361 -12.8321807856825103 H2O + H 9.48825863164111638 10.8031673228011336 -13.5969168437373611 H2O + H 8.66207900403075648 9.75244702889359871 -12.6587787478834102 H2O + O 19.8436465738885985 10.0378451904347870 9.93036518412813862 H2O + H 19.1357369126550836 9.37699136789161081 9.68109397285001450 H2O + H 19.9908902622388958 10.0115791753817565 10.9191166153261410 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT water3 - RUN_TYPE md -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &MD - ENSEMBLE NVT - STEPS 2 - TIMESTEP 2.5 - TEMPERATURE 298 - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &END MD -&END MOTION diff --git a/tests/Fist/water512.inp b/tests/Fist/water512.inp index 21b7794ae1..f7e53b98ff 100644 --- a/tests/Fist/water512.inp +++ b/tests/Fist/water512.inp @@ -1,3 +1,32 @@ +&GLOBAL + PROJECT water512 + RUN_TYPE md +&END GLOBAL + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVT + STEPS 20 + TEMPERATURE 298 + TIMESTEP 2.5 + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 3 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION &FORCE_EVAL METHOD FIST @@ -23,29 +52,29 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 25 O_SPLINE 4 &END EWALD @@ -56,1571 +85,1542 @@ ABC 24.955 24.955 24.955 &END CELL &COORD - O 23.01943016 6.956552982 0.7100297213 H2O - H 23.15760040 6.330345154 1.477344990 H2O - H 23.90505028 7.198622227 0.3136827052 H2O - O 9.589521408 10.16077042 -12.84624004 H2O - H 9.477633476 10.80780983 -13.60044003 H2O - H 8.703010559 9.758222580 -12.61808968 H2O - O 19.91085052 10.05173016 10.04360008 H2O - H 19.08727074 9.502388954 9.902438164 H2O - H 20.04702950 10.20279026 11.02270031 H2O - O 0.4929814935 -12.53680038 -28.77729034 H2O - H -0.4542287886 -12.22037029 -28.72562981 H2O - H 1.065386057 -11.81367970 -29.16387939 H2O - O 23.21482086 -3.752116919 -4.529891014 H2O - H 23.40405083 -4.382442951 -3.776974916 H2O - H 22.94404030 -2.863209963 -4.160398960 H2O - O 18.49070930 9.145219803 -9.995485306 H2O - H 17.96310043 8.550429344 -10.60200024 H2O - H 18.91719055 8.595173836 -9.277460098 H2O - O 1.786808014 -8.063473701 -25.96751022 H2O - H 1.498942018 -8.974038124 -26.26416969 H2O - H 2.660916090 -7.834216118 -26.39574051 H2O - O -14.36754990 11.08135986 -10.33551979 H2O - H -14.60709953 10.25162983 -9.831377983 H2O - H -14.43509007 10.90585041 -11.31768036 H2O - O 21.81727028 2.667145014 -12.56472969 H2O - H 20.95495987 2.560233116 -12.06976032 H2O - H 21.65984917 2.528225899 -13.54244041 H2O - O -4.743816853 15.96103001 -19.28125954 H2O - H -3.832268953 16.34917068 -19.41700935 H2O - H -4.662685871 15.06260014 -18.84970093 H2O - O 10.62683010 -4.151320934 -14.07406998 H2O - H 11.09916973 -4.405087948 -14.91816044 H2O - H 9.670468330 -4.438481808 -14.12798977 H2O - O 11.28477001 12.44830036 -14.50761986 H2O - H 10.99971008 13.00667000 -15.28670025 H2O - H 10.96148968 12.86898994 -13.65997028 H2O - O 20.14882088 3.705355883 -7.554896832 H2O - H 19.52009964 4.023981094 -6.845540047 H2O - H 20.03647995 2.719810963 -7.681705952 H2O - O 16.49921036 -7.950375080 -4.254951954 H2O - H 16.37591934 -8.942738533 -4.251413822 H2O - H 16.44557953 -7.604462147 -3.318219900 H2O - O 12.95514011 29.12132072 6.649687767 H2O - H 12.78155041 28.19088936 6.326955795 H2O - H 13.10894966 29.72281075 5.865752220 H2O - O 1.067891002 -3.436697960 -18.18861961 H2O - H 1.004583955 -2.798731089 -17.42115974 H2O - H 1.989703059 -3.822506905 -18.22621918 H2O - O -20.00842094 8.970346451 -7.370996952 H2O - H -19.94664955 8.336950302 -6.599637985 H2O - H -19.18594933 8.890903473 -7.934237003 H2O - O -12.28987980 11.14132977 8.448437691 H2O - H -11.38689995 11.47401047 8.176486015 H2O - H -12.55249023 11.56198978 9.316818237 H2O - O 14.02460003 -1.450953960 -20.15884972 H2O - H 14.85875988 -1.999397039 -20.21701050 H2O - H 13.81952000 -1.059921980 -21.05608940 H2O - O 34.05715942 -1.832883954 4.969141006 H2O - H 34.51747894 -2.720427990 4.988432884 H2O - H 33.62937927 -1.659888029 5.856311798 H2O - O -8.083212852 -6.761936188 -1.943156004 H2O - H -7.103425980 -6.593061924 -2.050381899 H2O - H -8.495650291 -6.013330936 -1.424033999 H2O - O -2.714569092 16.86726952 -3.405366898 H2O - H -2.282223940 17.74220085 -3.187242985 H2O - H -2.624260902 16.24732971 -2.625931978 H2O - O -5.862067223 16.79718971 -13.17943954 H2O - H -6.588342190 16.76280022 -12.49289989 H2O - H -5.302652836 17.61292076 -13.03232956 H2O - O 22.81904030 -3.873013020 -21.96557045 H2O - H 21.90323067 -4.091560841 -21.62862015 H2O - H 22.77063942 -3.078811884 -22.57130051 H2O - O -2.327994108 -1.301776052 -2.545481920 H2O - H -2.645262957 -0.4153816104 -2.882596016 H2O - H -3.116303921 -1.874274969 -2.320065022 H2O - O 7.625741005 -13.26552010 -3.216892958 H2O - H 7.981367111 -13.33845043 -2.285115004 H2O - H 7.627744198 -14.16872025 -3.646102905 H2O - O 6.704842091 0.8662474751 -2.767841101 H2O - H 7.006854057 1.383609056 -1.967136979 H2O - H 7.425380230 0.8744143248 -3.461208105 H2O - O -9.747976303 30.39221001 2.626265049 H2O - H -9.708732605 30.14851952 1.657207012 H2O - H -9.430654526 31.33287048 2.746551037 H2O - O 23.14838028 -7.088436127 0.2011833042 H2O - H 23.11586952 -7.962924004 -0.2827737927 H2O - H 23.92457008 -7.085030079 0.8316708803 H2O - O 7.042941093 29.02112007 -7.583498001 H2O - H 7.100254059 29.57012939 -6.749650002 H2O - H 7.961727142 28.74197960 -7.862626076 H2O - O -17.92818069 2.217725039 9.014286995 H2O - H -17.18857956 2.570468903 9.587494850 H2O - H -17.54627037 1.849336982 8.166679382 H2O - O -0.2484257966 1.168256044 1.252035022 H2O - H -0.1345504969 1.228909016 0.2603928149 H2O - H 0.1824862063 0.3300974965 1.586406946 H2O - O 2.552109003 -23.78445053 -4.532856941 H2O - H 2.451271057 -23.22710991 -3.708718061 H2O - H 3.048186064 -24.62343979 -4.309250832 H2O - O -4.067944050 3.751606941 4.660083771 H2O - H -4.488111973 3.999145031 3.787051916 H2O - H -3.140305042 3.414267063 4.499808788 H2O - O 0.9738904238E-01 -12.26377010 17.58275032 H2O - H -0.7678794265 -12.05140972 18.03685951 H2O - H 0.5993878841E-01 -13.19139957 17.21113968 H2O - O -7.962307930 16.86529922 -11.49160004 H2O - H -7.494702816 16.94314003 -10.61110020 H2O - H -8.790508270 17.42560959 -11.47988987 H2O - O -12.64107990 28.39282990 -23.16834068 H2O - H -11.96745968 28.24979019 -22.44323921 H2O - H -13.55723000 28.43133926 -22.76936913 H2O - O -1.971706033 -2.675050020 -16.88409042 H2O - H -1.028789997 -2.741940022 -16.55784035 H2O - H -2.005573988 -2.908593893 -17.85584068 H2O - O 10.22015953 13.68307018 -9.852499962 H2O - H 9.229804993 13.67881012 -9.714032173 H2O - H 10.53973961 12.74752998 -10.00298023 H2O - O 22.47810936 7.141275883 5.380959988 H2O - H 23.34345055 7.505741119 5.036931992 H2O - H 22.57007027 6.926044941 6.353185177 H2O - O 13.66256046 -2.056535959 -2.067795992 H2O - H 13.16691971 -1.412104964 -2.650072098 H2O - H 13.10161018 -2.286735058 -1.272593021 H2O - O 14.49240971 13.40505981 -7.200121880 H2O - H 15.20343018 13.68006039 -7.847294807 H2O - H 14.63700008 12.45293999 -6.930770874 H2O - O 10.48124027 6.317660809 -4.071856022 H2O - H 10.47467041 7.287835121 -3.829536915 H2O - H 9.995262146 5.795695782 -3.370870113 H2O - O 12.96702003 21.35800934 -18.30929947 H2O - H 13.36085033 22.12545967 -18.81518936 H2O - H 12.16374016 21.01494026 -18.79616928 H2O - O 3.764839888 9.290648460 1.495857954 H2O - H 3.451416016 8.425313950 1.104753017 H2O - H 3.938220978 9.171230316 2.473445892 H2O - O 3.863157034 16.39422989 -12.22655010 H2O - H 4.816911221 16.23481941 -11.97171974 H2O - H 3.262258053 15.92739010 -11.57773018 H2O - O 2.060359001 -20.64793015 -3.524760962 H2O - H 2.725826979 -20.78793907 -4.257937908 H2O - H 2.067537069 -21.43862915 -2.912595987 H2O - O 7.059126854 -2.542423964 -3.650281906 H2O - H 6.820835114 -2.434155941 -2.685142040 H2O - H 7.975169182 -2.174834013 -3.810731888 H2O - O 26.44555092 -0.6621729136 -11.16547012 H2O - H 27.14689064 -1.051257014 -10.56820011 H2O - H 26.85243034 0.5018153414E-01 -11.73731041 H2O - O 4.665555954 -25.74356079 -2.342309952 H2O - H 4.234984875 -26.02776909 -3.198952913 H2O - H 5.363750935 -25.05352974 -2.533041000 H2O - O 6.809244156 18.33374977 -9.438985825 H2O - H 6.021008968 18.33152962 -8.823615074 H2O - H 7.647859097 18.21702003 -8.906915665 H2O - O 31.57731056 22.00226974 3.799809933 H2O - H 30.80891037 22.07196045 4.435973167 H2O - H 32.36125946 22.50215912 4.167953968 H2O - O 9.515087128 -6.300254822 -8.272727013 H2O - H 9.427951813 -5.304982185 -8.229849815 H2O - H 10.08738041 -6.551448822 -9.053354263 H2O - O 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-4.255595207 -11.65095997 6.129168987 H2O + H -4.332405090 -11.77070999 7.118996143 H2O + H -4.755360126 -12.38232994 5.665130138 H2O + O 5.283371925 -20.69827080 8.993584633 H2O + H 5.656063080 -21.62335014 8.920702934 H2O + H 4.987177849 -20.38614082 8.090896606 H2O + O -16.84767914 -22.53594017 -1.047989964 H2O + H -16.16894913 -23.25634003 -0.9053251743 H2O + H -17.28525925 -22.31298065 -0.1768933982 H2O + O -0.2483122051 13.49365997 2.279438972 H2O + H -0.8330844045 13.54461002 3.089035034 H2O + H 0.4166569114 14.24022007 2.301023006 H2O + O -32.97570038 -3.903575897 1.187489986 H2O + H -33.33245850 -2.997931957 1.416687012 H2O + H -31.99444962 -3.839135885 1.005849004 H2O + O -19.35280991 -10.56021976 3.825401068 H2O + H -19.92703056 -11.06311035 4.471440792 H2O + H -19.39174080 -11.00341034 2.929821968 H2O + O -7.391739845 -9.122700691 24.37133026 H2O + H -7.682476044 -8.245657921 23.98888016 H2O + H -6.947940826 -8.970562935 25.25444984 H2O + O 7.574080944 -16.46928978 -14.21261024 H2O + H 7.289536953 -16.50806046 -13.25473022 H2O + H 7.580982208 -17.39287949 -14.59593964 H2O + O -14.88735962 -13.29189014 17.93992043 H2O + H -14.59539032 -12.36227989 17.71499062 H2O + H -15.86223984 -13.29039955 18.16263008 H2O + O -6.593594074 2.813072920 -21.71685028 H2O + H -6.172719002 2.339792013 -20.94298935 H2O + H -5.941662788 3.465617895 -22.10308075 H2O + O 0.7304003239 -0.9586957097 3.005903959 H2O + H 1.431190968 -1.672057986 3.003241062 H2O + H 0.8168678880 -0.4095689952 3.837157965 H2O + O 0.3309608102 -5.062605858 2.977425098 H2O + H 0.4021441042 -5.865777969 2.385946035 H2O + H -0.5883070230 -4.675695896 2.904983997 H2O + O -12.41658974 2.218621969 12.70011997 H2O + H -12.93233013 3.063766956 12.84062004 H2O + H -11.44546032 2.389075041 12.86703014 H2O + O -8.142137527 13.67537022 -4.755795956 H2O + H -8.164644241 12.84123993 -5.306907177 H2O + H -7.220478058 14.06289005 -4.775095940 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT water512 - RUN_TYPE md -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &MD - ENSEMBLE NVT - STEPS 20 - TIMESTEP 2.5 - TEMPERATURE 298 - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &END MD -&END MOTION diff --git a/tests/Fist/water8192.inp b/tests/Fist/water8192.inp index b226225849..aec9593acb 100644 --- a/tests/Fist/water8192.inp +++ b/tests/Fist/water8192.inp @@ -1,3 +1,24 @@ +&GLOBAL + PROJECT water512 + RUN_TYPE md + TRACE +&END GLOBAL + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 1 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION &FORCE_EVAL METHOD FIST @@ -23,37 +44,37 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 - SIGMA 3.166 RCUT 11.4 + SIGMA 3.166 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 8.4 SIGMA 3.6705 - RCUT 8.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 8.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 40 O_SPLINE 4 &END EWALD &END POISSON &PRINT &SUBCELL - &END - &END + &END SUBCELL + &END PRINT &END MM &SUBSYS &CELL @@ -61,24607 +82,24586 @@ #SUBCELL_PARAMETER 2.0 &END CELL &COORD - O -25.67889 -4.755030 -32.77144 H2O - H -25.27668 -5.450250 -33.36718 H2O - H -26.11900 -4.060060 -33.34005 H2O - O -28.58316 -8.908940 -33.02944 H2O - H -28.53163 -8.079790 -33.58608 H2O - H -27.79422 -9.486490 -33.23925 H2O - O -27.04480 -4.484100 -30.42892 H2O - H -26.53100 -4.521770 -31.28601 H2O - H -27.95438 -4.112810 -30.61548 H2O - O -28.39668 -26.84149 -29.82541 H2O - H -27.63844 -26.71268 -29.18628 H2O - H -29.18332 -26.31621 -29.50094 H2O - O -25.96529 -19.70952 -27.49064 H2O - H -26.90828 -19.45759 -27.70817 H2O - H -25.64367 -20.36858 -28.17049 H2O - O -27.98367 -9.707620 -35.66178 H2O - H -28.22453 -9.008200 -36.33469 H2O - H -27.29908 -9.330990 -35.03769 H2O - O -27.39739 -4.450180 -35.41625 H2O - H -26.92847 -5.052290 -36.06245 H2O - H -28.32260 -4.798480 -35.26568 H2O - O -23.52058 -15.70830 -30.71266 H2O - H -23.97518 -15.87308 -29.83734 H2O - H -22.84866 -14.97736 -30.59331 H2O - O -29.22577 -15.22551 -36.69399 H2O - H -29.39047 -16.03808 -37.25309 H2O - H -28.80554 -15.50836 -35.83178 H2O - O -28.33848 -1.494650 -39.92760 H2O - H -27.95468 -1.830040 -40.78795 H2O - H -27.77750 -0.7343500 -39.60013 H2O - O -27.30796 -3.883290 -38.67431 H2O - H -27.54740 -3.050710 -39.17379 H2O - H -27.76774 -3.868910 -37.78639 H2O - O -28.23478 -25.77042 -35.27732 H2O - H -28.04768 -26.71847 -35.53460 H2O - H -28.52531 -25.74832 -34.32071 H2O - O -23.63259 -20.77614 -40.58535 H2O - H -22.95652 -20.94128 -39.86726 H2O - H -24.33133 -21.49003 -40.53930 H2O - O -28.44046 -13.19672 -38.34425 H2O - H -28.74390 -13.93611 -37.74323 H2O - H -27.64914 -12.74863 -37.92829 H2O - O -29.29686 -12.73908 -41.07308 H2O - H -29.11850 -12.90780 -40.10368 H2O - H -30.07818 -12.12011 -41.15318 H2O - O -25.39809 -1.979940 -37.95556 H2O - H -26.13227 -2.616060 -38.19292 H2O - H -24.58741 -2.506110 -37.69877 H2O - O -27.86332 -18.13404 -41.10458 H2O - H -27.89839 -17.18459 -40.79262 H2O - H -27.42029 -18.68786 -40.39960 H2O - O -29.13879 -23.18619 -40.12078 H2O - H -29.42484 -22.27002 -39.84003 H2O - H -29.91309 -23.64535 -40.55625 H2O - O -24.78337 -7.560220 -22.44198 H2O - H -24.23947 -7.096880 -21.74235 H2O - H -25.74800 -7.339700 -22.29756 H2O - O -28.87637 -5.750160 -22.84170 H2O - H -28.19213 -5.316000 -23.42764 H2O - H -28.52041 -5.791540 -21.90811 H2O - O -26.59400 -12.35442 -21.97844 H2O - H -27.06343 -11.68416 -22.55323 H2O - H -27.27775 -12.94332 -21.54752 H2O - O -20.77476 -10.65753 -23.87670 H2O - H -20.89130 -10.21989 -22.98514 H2O - H -20.98348 -9.990520 -24.59192 H2O - O -27.56871 -8.400210 -21.72482 H2O - H -28.13161 -9.130930 -21.33855 H2O - H -28.05859 -7.989430 -22.49376 H2O - O -27.04526 -1.169440 -23.21930 H2O - H -27.63456 -1.884040 -23.59622 H2O - H -26.53989 -1.545940 -22.44287 H2O - O -27.53764 -7.016720 -26.35989 H2O - H -27.93692 -7.866260 -26.70466 H2O - H -26.97750 -6.608980 -27.08100 H2O - O -26.21162 -2.827230 -26.60742 H2O - H -25.35036 -3.330530 -26.53730 H2O - H -26.01386 -1.847210 -26.58616 H2O - O -21.76599 -10.36514 -27.86393 H2O - H -21.57511 -10.31554 -28.84429 H2O - H -21.65982 -11.31296 -27.56333 H2O - O -23.54188 -6.447530 -29.62219 H2O - H -22.83195 -6.795190 -29.00971 H2O - H -23.80563 -7.175830 -30.25467 H2O - O -28.28197 -18.69637 -28.37732 H2O - H -28.81676 -18.34658 -27.60814 H2O - H -28.83082 -18.62328 -29.21004 H2O - O -29.12660 -21.40599 -27.86036 H2O - H -28.46960 -22.03019 -27.43760 H2O - H -28.76274 -20.47575 -27.81265 H2O - O -29.27991 -18.35479 -25.91883 H2O - H -29.01131 -19.24270 -25.54538 H2O - H -29.91854 -17.91917 -25.28448 H2O - O -28.06108 -23.18609 -31.04466 H2O - H -28.06247 -23.58597 -31.96123 H2O - H -27.91099 -22.20062 -31.12413 H2O - O -25.94483 -14.77386 -29.60634 H2O - H -25.13827 -14.18885 -29.69138 H2O - H -26.75200 -14.19420 -29.49467 H2O - O -23.97779 -5.501760 -34.88314 H2O - H -24.83756 -5.492670 -35.39374 H2O - H -23.70311 -4.557960 -34.69932 H2O - O -21.04425 -4.774450 -27.82920 H2O - H -20.37391 -5.485010 -27.61529 H2O - H -20.89240 -4.461020 -28.76659 H2O - O -23.25905 -1.452130 -31.69939 H2O - H -24.25596 -1.482710 -31.77178 H2O - H -23.00968 -1.350370 -30.73634 H2O - O -22.99481 -13.44878 -34.67108 H2O - H -23.92909 -13.56401 -35.00849 H2O - H -22.75029 -14.24829 -34.12245 H2O - O -25.44476 -15.55667 -33.02221 H2O - H -25.69195 -15.42121 -32.06276 H2O - H -24.49219 -15.28086 -33.15074 H2O - O -22.52606 -7.711870 -34.61849 H2O - H -21.68767 -7.618860 -34.08142 H2O - H -23.00035 -6.831570 -34.62904 H2O - O -25.13156 -1.592620 -35.07478 H2O - H -24.98975 -1.317430 -36.02566 H2O - H -24.31142 -2.064320 -34.75094 H2O - O -21.10496 -3.946570 -35.11628 H2O - H -21.33353 -4.900410 -34.92148 H2O - H -20.14164 -3.894180 -35.37948 H2O - O -27.70325 -16.27967 -34.55081 H2O - H -26.82566 -15.90978 -34.24581 H2O - H -28.29746 -16.39519 -33.75484 H2O - O -21.94586 -26.33606 -31.87974 H2O - H -22.40784 -25.64673 -32.43778 H2O - H -22.38701 -27.22062 -32.03120 H2O - O -27.60156 -9.167880 -39.96465 H2O - H -28.28505 -9.860360 -40.19556 H2O - H -26.96640 -9.074940 -40.73143 H2O - O -25.60240 -8.590310 -34.38416 H2O - H -24.93485 -9.118130 -33.85902 H2O - H -25.31288 -8.567210 -35.34106 H2O - O -25.66257 -5.848790 -37.06240 H2O - H -25.60392 -5.558590 -38.01756 H2O - H -25.41092 -6.814850 -37.00393 H2O - O -21.34272 -26.95316 -37.32347 H2O - H -22.01830 -26.46366 -37.87482 H2O - H -20.45148 -26.51605 -37.44444 H2O - O -25.60966 -26.71442 -33.67488 H2O - H -25.16869 -27.17402 -34.44580 H2O - H -26.59954 -26.72782 -33.81617 H2O - O -27.39401 -23.19748 -33.65341 H2O - H -27.54957 -24.01214 -34.21210 H2O - H -26.86840 -22.53623 -34.18865 H2O - O -27.98255 -21.66648 -36.12478 H2O - H -27.63783 -22.53273 -36.48640 H2O - H -27.30081 -20.95427 -36.29209 H2O - O -28.21986 -15.54825 -40.05544 H2O - H -27.96562 -14.86118 -40.73611 H2O - H -27.99241 -15.19951 -39.14624 H2O - O -22.75075 -2.641860 -36.95182 H2O - H -22.75142 -1.689860 -36.64572 H2O - H -22.23610 -3.190890 -36.29326 H2O - O -25.57661 -1.457380 -40.56679 H2O - H -25.35807 -1.839400 -39.66884 H2O - H -24.86457 -0.8022400 -40.81933 H2O - O -24.04918 -26.80747 -41.25876 H2O - H -23.81409 -25.96115 -41.73676 H2O - H -23.72036 -27.58299 -41.79769 H2O - O -26.91024 -24.67477 -39.63122 H2O - H -27.78516 -24.21727 -39.78998 H2O - H -26.63771 -24.52630 -38.68060 H2O - O -26.60071 -24.21333 -36.91076 H2O - H -25.69910 -24.60442 -37.09557 H2O - H -27.07530 -24.79693 -36.25183 H2O - O -27.65709 -17.50630 -37.30038 H2O - H -27.63413 -17.17193 -36.35822 H2O - H -26.82085 -18.02518 -37.47778 H2O - O -26.72687 -20.17996 -39.58833 H2O - H -26.15738 -19.90882 -38.81234 H2O - H -26.53008 -21.13418 -39.81357 H2O - O -25.02956 -13.72598 -24.37933 H2O - H -25.27748 -13.41254 -23.46266 H2O - H -25.79049 -13.53758 -25.00021 H2O - O -23.86296 -24.83297 -21.99295 H2O - H -23.95078 -25.45979 -22.76715 H2O - H -22.90182 -24.79207 -21.71991 H2O - O -27.18506 -13.72893 -26.10902 H2O - H -27.22496 -14.49281 -26.75314 H2O - H -27.74899 -13.94969 -25.31325 H2O - O -25.94235 -17.68229 -23.59586 H2O - H -25.55405 -17.16404 -22.83386 H2O - H -26.81948 -17.27384 -23.84850 H2O - O -19.07918 -6.531440 -27.09786 H2O - H -18.25884 -6.025790 -26.83072 H2O - H -18.80135 -7.382840 -27.54274 H2O - O -23.14545 -26.72651 -26.28559 H2O - H -23.04561 -26.23480 -27.15061 H2O - H -22.90407 -26.11032 -25.53588 H2O - O -27.99922 -16.14205 -27.02977 H2O - H -28.24656 -16.79117 -26.31041 H2O - H -27.96748 -16.62732 -27.90356 H2O - O -23.91635 -16.49844 -27.99942 H2O - H -23.65052 -16.09160 -27.12545 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-5.222010 -31.10114 H2O - H 13.21117 -6.121320 -31.02842 H2O - H 14.62837 -5.346350 -31.21232 H2O - O 14.63688 -15.50932 -29.74415 H2O - H 13.66009 -15.37262 -29.57929 H2O - H 14.88239 -16.43873 -29.46859 H2O - O 12.35240 -20.67956 -36.18657 H2O - H 11.86912 -21.05449 -35.39546 H2O - H 11.85027 -19.88238 -36.52181 H2O - O 10.03535 -13.57418 -30.54700 H2O - H 10.93546 -13.64655 -30.11739 H2O - H 9.814120 -14.44852 -30.97897 H2O - O 14.92440 -19.90743 -33.45362 H2O - H 14.30081 -19.21663 -33.08765 H2O - H 14.46709 -20.79650 -33.43295 H2O - O 14.21355 -14.98114 -36.85385 H2O - H 14.60762 -15.07702 -37.76791 H2O - H 14.10931 -15.89077 -36.45172 H2O - O 14.25094 -18.03813 -21.67506 H2O - H 13.55523 -17.42218 -21.30547 H2O - H 15.10580 -17.53036 -21.78181 H2O - O 14.21931 -24.23347 -21.61131 H2O - H 14.40453 -23.66917 -22.41584 H2O - H 13.63501 -23.71785 -20.98464 H2O - O 10.81024 -17.27083 -23.10602 H2O - H 10.45637 -18.19910 -22.99163 H2O - H 11.50408 -17.10278 -22.40577 H2O - O 13.77292 -13.23039 -24.60108 H2O - H 13.86936 -14.22560 -24.58540 H2O - H 13.95976 -12.87488 -23.68528 H2O - O 13.49392 -17.52859 -35.83134 H2O - H 13.14634 -17.50829 -36.76877 H2O - H 14.26033 -18.16937 -35.78650 H2O - O 14.70248 -20.15698 -24.92138 H2O - H 14.81521 -20.76164 -25.70984 H2O - H 13.80797 -20.32978 -24.50908 H2O - O 13.47557 -11.62246 -30.61491 H2O - H 13.85700 -11.79266 -31.52350 H2O - H 13.16425 -12.49094 -30.22914 H2O - O 1.662810 -7.682250 -37.43729 H2O - H 1.978130 -7.956530 -38.34578 H2O - H 0.7328400 -7.322870 -37.51476 H2O - O 2.723970 -7.968740 -30.03860 H2O - H 2.247550 -7.814320 -30.90415 H2O - H 2.972360 -7.083220 -29.64597 H2O - O 0.7431800 -20.64427 -38.83149 H2O - H 1.685940 -20.59879 -39.16183 H2O - H 0.5014800 -19.76232 -38.42683 H2O - O 2.242810 -1.807810 -35.48570 H2O - H 2.983550 -1.177350 -35.25369 H2O - H 2.524980 -2.737010 -35.24701 H2O - O 1.725790 -16.01975 -23.22239 H2O - H 1.767750 -16.58963 -22.40173 H2O - H 0.7697900 -15.92691 -23.50071 H2O - O 2.395150 -11.13200 -24.33707 H2O - H 2.525730 -10.91410 -25.30427 H2O - H 1.440860 -10.95767 -24.09431 H2O - O 4.511960 -4.256380 -22.57147 H2O - H 5.158340 -4.722450 -23.17560 H2O - H 5.026720 -3.730530 -21.89434 H2O - O 1.593150 -4.070090 -27.16456 H2O - H 1.730020 -4.756250 -26.45010 H2O - H 2.253780 -3.331270 -27.03146 H2O - O 2.544610 -3.714930 -24.28311 H2O - H 3.182170 -3.747140 -23.51339 H2O - H 3.060100 -3.530750 -25.11998 H2O - O 5.605690 -7.994140 -31.35890 H2O - H 5.812960 -7.651480 -32.27521 H2O - H 5.111700 -8.859480 -31.44345 H2O - O 3.687250 -5.975890 -28.64359 H2O - H 3.459490 -5.271770 -29.31615 H2O - H 4.619990 -5.820110 -28.31844 H2O - O 0.4430500 -17.29056 -32.69321 H2O - H 0.1170000 -17.49604 -31.77046 H2O - H 0.5502800 -18.14899 -33.19481 H2O - O 27.41628 -25.09626 -23.29627 H2O - H 28.21571 -25.48078 -22.83470 H2O - H 27.51469 -24.10185 -23.33471 H2O - O 27.07802 -15.12629 -31.88052 H2O - H 27.61621 -15.38070 -32.68403 H2O - H 26.16281 -15.51942 -31.96902 H2O - O 28.99253 -13.55553 -35.31527 H2O - H 29.67719 -12.82880 -35.37092 H2O - H 29.25491 -14.29269 -35.93798 H2O - O 28.25126 -18.55235 -35.31743 H2O - H 27.88744 -19.26267 -34.71486 H2O - H 28.28744 -17.68998 -34.81245 H2O - O 29.45668 -10.38027 -40.94257 H2O - H 29.18177 -10.37653 -41.90404 H2O - H 28.63910 -10.28848 -40.37413 H2O - O 29.51741 -21.89862 -36.99957 H2O - H 30.20479 -21.99249 -36.27936 H2O - H 29.88721 -21.31535 -37.72279 H2O - O 28.22195 -20.12282 -41.03786 H2O - H 28.44046 -20.84774 -40.38461 H2O - H 27.24415 -20.15997 -41.24407 H2O - O 27.14408 -16.31142 -25.45442 H2O - H 26.68690 -15.77567 -26.16431 H2O - H 27.04140 -17.28281 -25.66860 H2O - O 27.02110 -19.29318 -25.13968 H2O - H 26.67158 -19.45122 -26.06319 H2O - H 27.79137 -19.90997 -24.97760 H2O - O 25.20078 -16.76612 -28.68787 H2O - H 24.23504 -16.90130 -28.46633 H2O - H 25.44094 -15.81189 -28.50964 H2O - O 25.64533 -12.83477 -30.97448 H2O - H 26.19858 -13.66751 -30.99593 H2O - H 25.57858 -12.46921 -31.90287 H2O - O 28.62190 -21.28503 -29.13353 H2O - H 29.44278 -21.68176 -28.72272 H2O - H 27.93178 -21.16394 -28.42003 H2O - O 28.13678 -22.34062 -31.57404 H2O - H 28.27989 -21.86836 -30.70427 H2O - H 28.79913 -23.08618 -31.64777 H2O - O 27.47797 -26.54711 -31.22625 H2O - H 28.23642 -26.76735 -31.83964 H2O - H 26.73163 -26.15667 -31.76525 H2O - O 28.60505 -6.722000 -38.85292 H2O - H 28.50133 -7.461140 -39.51845 H2O - H 28.61233 -5.849020 -39.34062 H2O - O 29.10894 -16.98414 -23.74624 H2O - H 28.26510 -16.68228 -24.18989 H2O - H 28.90676 -17.21557 -22.79463 H2O - O 28.06621 -12.44696 -26.50186 H2O - H 27.31284 -11.81271 -26.67554 H2O - H 28.24462 -12.47248 -25.51823 H2O - O 29.28203 -5.725190 -27.97028 H2O - H 28.95995 -5.808680 -27.02726 H2O - H 30.01543 -5.046070 -28.00052 H2O - O 17.22868 -16.31634 -25.22359 H2O - H 16.90931 -15.36878 -25.21190 H2O - H 16.47822 -16.90478 -25.52452 H2O - O 14.93148 -18.05032 -28.78646 H2O - H 14.21275 -18.60266 -29.20877 H2O - H 15.82025 -18.43839 -29.03037 H2O - O 17.25232 -26.46354 -33.01485 H2O - H 16.79658 -26.18043 -32.17097 H2O - H 16.65349 -27.09516 -33.50725 H2O - O 15.34162 -3.004050 -32.72112 H2O - H 15.26010 -2.435300 -31.90266 H2O - H 15.34010 -3.965440 -32.44592 H2O - O 17.64192 -3.159660 -34.34108 H2O - H 18.57714 -3.312290 -34.02161 H2O - H 17.05023 -3.018030 -33.54745 H2O - O 19.79285 -12.90970 -36.71826 H2O - H 19.05616 -12.41076 -37.17471 H2O - H 20.41287 -12.24998 -36.29360 H2O - O 15.94046 -10.47981 -40.83545 H2O - H 16.21756 -9.690990 -40.28683 H2O - H 15.18856 -10.20605 -41.43519 H2O - O 16.87698 -10.02232 -34.19313 H2O - H 17.73356 -10.20230 -34.67672 H2O - H 16.27774 -9.487560 -34.78890 H2O - O 16.40867 -13.00862 -41.09665 H2O - H 17.38102 -13.12961 -41.29637 H2O - H 16.24296 -12.04738 -40.87626 H2O - O 14.87697 -15.04826 -39.55881 H2O - H 15.50709 -15.82426 -39.58686 H2O - H 15.23143 -14.32481 -40.15124 H2O - O 15.46142 -21.36977 -27.04697 H2O - H 16.30200 -21.05038 -27.48448 H2O - H 14.95060 -21.92771 -27.70101 H2O - O 15.59847 -12.91672 -36.38424 H2O - H 15.06353 -13.73764 -36.58410 H2O - H 15.80872 -12.90016 -35.40673 H2O - O 16.18279 -13.88235 -33.51707 H2O - H 17.13145 -13.87809 -33.20080 H2O - H 15.78450 -14.77963 -33.32663 H2O - O 16.43412 -5.453330 -31.59065 H2O - H 16.67553 -4.903110 -30.79129 H2O - H 17.12671 -6.164270 -31.71257 H2O - O 19.18959 -2.717510 -31.05924 H2O - H 19.59773 -3.087740 -31.89372 H2O - H 19.91603 -2.551690 -30.39231 H2O - O 21.39403 -20.87669 -31.25434 H2O - H 20.58127 -20.36931 -31.54069 H2O - H 21.76926 -21.35668 -32.04732 H2O - O 21.94566 -15.95830 -31.92224 H2O - H 21.81326 -16.33914 -32.83735 H2O - H 21.18624 -15.34051 -31.71822 H2O - O 19.68976 -11.27304 -33.23070 H2O - H 20.46232 -11.11713 -32.61520 H2O - H 19.84063 -10.75600 -34.07326 H2O - O 17.23500 -8.914930 -37.45229 H2O - H 16.44987 -8.525060 -36.97108 H2O - H 17.87137 -8.177700 -37.67927 H2O - O 18.84291 -6.999550 -30.90262 H2O - H 18.01172 -7.553390 -30.85373 H2O - H 19.30359 -7.032270 -30.01565 H2O - O 16.33721 -4.303830 -37.21154 H2O - H 15.88077 -4.284960 -38.10109 H2O - H 17.22670 -3.854950 -37.29708 H2O - O 13.01710 -27.10974 -37.27180 H2O - H 13.66843 -26.84227 -37.98189 H2O - H 12.87729 -28.09875 -37.31991 H2O - O 16.98363 -23.80961 -34.45119 H2O - H 16.05433 -24.15935 -34.56983 H2O - H 17.50953 -24.46982 -33.91495 H2O - O 16.60829 -21.75810 -40.98077 H2O - H 16.18948 -22.31804 -41.69566 H2O - H 15.89065 -21.23671 -40.51910 H2O - O 16.01350 -18.37062 -39.50387 H2O - H 16.25288 -18.11711 -40.44111 H2O - H 16.80881 -18.79722 -39.07318 H2O - O 18.41170 -19.67387 -38.58974 H2O - H 18.97852 -19.21767 -37.90373 H2O - H 18.98946 -19.93189 -39.36409 H2O - O 18.64362 -23.42359 -22.61159 H2O - H 18.94041 -23.65652 -23.53769 H2O - H 18.03772 -22.62942 -22.65844 H2O - O 21.28115 -2.284590 -26.64361 H2O - H 21.23430 -1.303380 -26.45640 H2O - H 22.08381 -2.661970 -26.18174 H2O - O 15.93467 -9.778970 -23.61666 H2O - H 15.38362 -9.088520 -23.14803 H2O - H 15.43887 -10.64735 -23.60614 H2O - O 25.31782 -0.9326900 -27.53981 H2O - H 24.50113 -0.4103800 -27.29442 H2O - H 25.11848 -1.476920 -28.35472 H2O - O 19.30835 -17.62820 -26.67424 H2O - H 18.67851 -16.90599 -26.38837 H2O - H 19.04259 -18.48214 -26.22684 H2O - O 18.00968 -9.134340 -27.44652 H2O - H 17.37203 -9.770080 -27.88153 H2O - H 18.21694 -9.466300 -26.52628 H2O - O 19.04992 -4.020950 -26.16719 H2O - H 19.38706 -3.211120 -26.64732 H2O - H 19.19230 -4.821920 -26.74872 H2O - O 21.12860 -2.018830 -29.42155 H2O - H 21.15244 -1.940220 -28.42493 H2O - H 22.04083 -2.268750 -29.74618 H2O - O 16.02215 -24.80615 -30.80310 H2O - H 16.86542 -24.26933 -30.83013 H2O - H 15.44952 -24.46780 -30.05637 H2O - O 20.50425 -16.75811 -29.05410 H2O - H 20.03921 -16.94998 -28.18986 H2O - H 21.46965 -17.00154 -28.96059 H2O - O 22.49062 -8.230900 -28.53051 H2O - H 23.19056 -7.656880 -28.10555 H2O - H 22.31749 -7.894470 -29.45617 H2O - O 24.12224 -4.252830 -32.75208 H2O - H 24.25090 -4.745060 -33.61298 H2O - H 24.18242 -4.905300 -31.99666 H2O - O 19.20121 -6.642440 -37.75390 H2O - H 18.69027 -6.481610 -36.90946 H2O - H 18.84712 -6.034520 -38.46457 H2O - O 21.97144 -5.788780 -37.50679 H2O - H 22.38134 -5.928770 -38.40812 H2O - H 21.03401 -6.136600 -37.52247 H2O - O 17.28606 -3.099810 -24.36608 H2O - H 17.87613 -2.617860 -23.71836 H2O - H 17.85564 -3.497060 -25.08564 H2O - O 16.83593 -18.68913 -30.75453 H2O - H 16.64070 -19.52306 -31.27070 H2O - H 17.82684 -18.59545 -30.65794 H2O - O 25.21720 -21.61116 -28.61785 H2O - H 24.25285 -21.34820 -28.58843 H2O - H 25.37393 -22.16745 -29.43393 H2O - O 16.61133 -8.697610 -31.65303 H2O - H 17.04082 -9.560740 -31.38741 H2O - H 16.55477 -8.660390 -32.65074 H2O - O 22.40535 -7.180540 -31.08661 H2O - H 23.17392 -6.542110 -31.12781 H2O - H 21.57878 -6.708760 -31.39354 H2O - O 17.61490 -11.49519 -37.69247 H2O - H 17.64013 -10.50451 -37.55856 H2O - H 16.84608 -11.87009 -37.17442 H2O - O 27.53765 -6.127290 -34.07015 H2O - H 28.31789 -6.308020 -34.66895 H2O - H 27.87320 -5.729800 -33.21610 H2O - O 17.59190 -7.092370 -35.39901 H2O - H 17.66313 -6.273310 -34.82974 H2O - H 16.65647 -7.441610 -35.34412 H2O - O 19.06109 -3.333870 -36.71056 H2O - H 18.40538 -3.222480 -35.96381 H2O - H 19.97889 -3.418060 -36.32253 H2O - O 17.54676 -16.93775 -33.32643 H2O - H 16.65719 -16.87357 -32.87417 H2O - H 17.76425 -16.05138 -33.73514 H2O - O 16.50049 -18.57367 -35.71487 H2O - H 17.20643 -19.13522 -36.14651 H2O - H 16.08441 -19.09631 -34.97074 H2O - O 19.60450 -11.96608 -40.00671 H2O - H 18.80427 -11.77752 -39.43744 H2O - H 19.99203 -12.84693 -39.73481 H2O - O 23.06791 -11.56269 -38.79470 H2O - H 23.71223 -12.28967 -38.55731 H2O - H 22.62334 -11.24151 -37.95852 H2O - O 21.40334 -5.747490 -40.36947 H2O - H 20.60021 -5.203250 -40.12701 H2O - H 21.11516 -6.498960 -40.96296 H2O - O 20.37105 -6.198760 -33.26445 H2O - H 19.88205 -6.581440 -32.48059 H2O - H 20.91139 -6.923830 -33.69141 H2O - O 19.53131 -0.6131000 -40.75663 H2O - H 18.94508 -0.3884400 -41.53501 H2O - H 18.95272 -0.8564200 -39.97815 H2O - O 19.14573 -27.28453 -35.12274 H2O - H 18.83874 -26.92711 -34.24069 H2O - H 19.84711 -27.97889 -34.96168 H2O - O 18.53816 -23.70923 -38.50356 H2O - H 17.90102 -23.35931 -39.19030 H2O - H 18.34239 -24.67733 -38.34716 H2O - O 20.34039 -19.15272 -36.57037 H2O - H 19.86673 -19.19716 -35.69078 H2O - H 20.88450 -19.98390 -36.68480 H2O - O 20.49767 -14.58597 -38.79267 H2O - H 20.92260 -15.42879 -38.46238 H2O - H 20.22687 -14.03247 -38.00507 H2O - O 19.37040 -20.95947 -40.94036 H2O - H 19.80266 -21.85564 -41.04044 H2O - H 18.38603 -21.05940 -41.08538 H2O - O 20.22754 -9.319950 -40.41102 H2O - H 20.26461 -10.30237 -40.59402 H2O - H 20.49770 -9.159410 -39.46168 H2O - O 23.72937 -26.04318 -40.38908 H2O - H 23.17973 -26.87607 -40.32439 H2O - H 23.53936 -25.46996 -39.59201 H2O - O 17.46861 -16.59111 -22.49705 H2O - H 17.25588 -16.47017 -23.46665 H2O - H 18.11617 -15.88158 -22.21912 H2O - O 16.94737 -20.79599 -23.57688 H2O - H 16.88201 -20.02838 -22.93931 H2O - H 16.12034 -20.81860 -24.13859 H2O - O 16.62271 -11.96957 -27.49805 H2O - H 15.72270 -11.53611 -27.45217 H2O - H 16.67093 -12.52299 -28.32956 H2O - O 20.79241 -4.982110 -24.48961 H2O - H 20.29272 -4.585020 -25.25944 H2O - H 21.25985 -5.809080 -24.80206 H2O - O 19.52943 -26.39789 -22.56586 H2O - H 19.15623 -25.48328 -22.41022 H2O - H 20.50065 -26.39355 -22.32774 H2O - O 16.13257 -13.24397 -29.82561 H2O - H 15.49143 -12.51195 -30.05602 H2O - H 15.67539 -14.12399 -29.95424 H2O - O 21.84801 -7.672030 -34.99961 H2O - H 22.02617 -7.090360 -35.79328 H2O - H 22.71224 -7.844490 -34.52700 H2O - O 18.68503 -6.204110 -27.98060 H2O - H 18.63012 -7.019780 -27.40469 H2O - H 17.75895 -5.866160 -28.14839 H2O - O 23.97696 -2.198530 -25.36987 H2O - H 24.43152 -1.503410 -25.92682 H2O - H 24.19652 -2.034030 -24.40824 H2O - O 17.48772 -26.86715 -26.22366 H2O - H 17.82397 -27.58600 -26.83209 H2O - H 16.49492 -26.95410 -26.14130 H2O - O 19.20446 -19.33983 -34.11097 H2O - H 18.44012 -19.98250 -34.05843 H2O - H 18.90973 -18.45889 -33.74071 H2O - O 19.94167 -24.19192 -24.98275 H2O - H 19.79500 -25.17930 -24.92301 H2O - H 20.92073 -24.01823 -25.08886 H2O - O 16.45714 -13.68132 -25.42414 H2O - H 16.58998 -13.11410 -26.23692 H2O - H 15.52738 -13.54197 -25.08337 H2O - O 22.04067 -7.245600 -25.30394 H2O - H 21.66846 -8.069720 -24.87698 H2O - H 22.45045 -7.495190 -26.18132 H2O - O 24.64088 -3.886790 -27.52508 H2O - H 23.83189 -3.829850 -28.11012 H2O - H 24.46670 -3.373340 -26.68482 H2O - O 17.01889 -3.842670 -29.61879 H2O - H 17.82510 -3.524880 -30.11783 H2O - H 16.59227 -3.060030 -29.16551 H2O - O 17.37983 -21.43022 -33.12626 H2O - H 16.58367 -20.82538 -33.10862 H2O - H 17.16580 -22.22691 -33.69148 H2O - O 20.19071 -14.22596 -30.37893 H2O - H 20.37561 -15.12187 -29.97501 H2O - H 19.98128 -13.57961 -29.64519 H2O - O 20.74205 -19.34717 -23.90730 H2O - H 20.02221 -19.92849 -24.28663 H2O - H 20.31662 -18.56991 -23.44374 H2O - O 17.54925 -11.19194 -31.40136 H2O - H 18.21090 -10.89531 -32.09000 H2O - H 17.50302 -12.19084 -31.40928 H2O - O 24.15908 -8.157100 -33.55267 H2O - H 24.85303 -8.497500 -32.91819 H2O - H 24.58195 -7.486230 -34.16186 H2O - O 24.86802 -6.115190 -30.73889 H2O - H 25.70707 -5.572720 -30.69737 H2O - H 25.11349 -7.081320 -30.81844 H2O - O 21.14223 -9.113310 -37.75983 H2O - H 22.11910 -8.901850 -37.72794 H2O - H 20.62599 -8.274820 -37.58541 H2O - O 23.56300 -3.020710 -30.44721 H2O - H 23.63406 -3.394460 -31.37201 H2O - H 24.18054 -2.238120 -30.36847 H2O - O 24.20284 -4.253410 -37.03787 H2O - H 24.35447 -3.893660 -37.95851 H2O - H 23.62602 -5.067770 -37.10195 H2O - O 26.42842 -19.43024 -27.77672 H2O - H 26.20776 -18.59010 -28.27217 H2O - H 25.96580 -20.19690 -28.22194 H2O - O 25.57231 -23.33612 -30.81590 H2O - H 26.52346 -23.06136 -30.95670 H2O - H 24.98738 -22.78696 -31.41280 H2O - O 18.54855 -13.56597 -32.43236 H2O - H 19.04293 -12.73630 -32.69165 H2O - H 19.01036 -13.98412 -31.65013 H2O - O 22.45085 -13.55411 -34.86885 H2O - H 22.64941 -13.25757 -33.93470 H2O - H 22.17724 -12.75737 -35.40770 H2O - O 23.72965 -14.06304 -37.62084 H2O - H 23.11953 -14.68754 -38.10844 H2O - H 23.35457 -13.89347 -36.70949 H2O - O 24.96638 -5.741070 -34.80834 H2O - H 24.93083 -5.261620 -35.68519 H2O - H 25.92375 -5.854970 -34.54287 H2O - O 20.11397 -3.584790 -33.58574 H2O - H 20.81089 -3.007080 -34.01066 H2O - H 20.47142 -4.515520 -33.50841 H2O - O 25.37125 -6.630930 -39.00309 H2O - H 26.08376 -6.779350 -38.31730 H2O - H 25.43790 -5.690890 -39.33760 H2O - O 21.68112 -1.623220 -38.92625 H2O - H 21.23851 -0.8119900 -38.54415 H2O - H 21.25569 -1.837420 -39.80553 H2O - O 22.20742 -23.04243 -36.10657 H2O - H 21.94602 -23.98259 -36.32513 H2O - H 22.91299 -22.74698 -36.75069 H2O - O 20.25215 -26.51402 -37.58486 H2O - H 19.84417 -26.81063 -36.72139 H2O - H 21.22853 -26.35320 -37.44054 H2O - O 19.61730 -18.72450 -31.12148 H2O - H 19.83530 -18.04753 -30.41849 H2O - H 19.77329 -18.31576 -32.02070 H2O - O 17.87244 -16.57586 -37.02059 H2O - H 18.39221 -16.16587 -36.27109 H2O - H 17.09511 -17.07481 -36.63744 H2O - O 24.94163 -9.557300 -40.08444 H2O - H 24.04232 -9.951190 -39.89446 H2O - H 24.82499 -8.596800 -40.33710 H2O - O 15.60361 -3.795540 -39.69520 H2O - H 16.36191 -4.102350 -40.27039 H2O - H 14.75601 -4.200970 -40.03754 H2O - O 17.06059 -1.402350 -39.46878 H2O - H 16.90730 -0.9145200 -38.60940 H2O - H 16.50603 -2.234490 -39.46936 H2O - O 25.75963 -15.77489 -39.89477 H2O - H 26.58946 -16.14221 -40.31484 H2O - H 25.03085 -15.76326 -40.57942 H2O - O 17.43675 -21.20513 -36.37417 H2O - H 17.97722 -20.96107 -37.17936 H2O - H 17.62850 -22.15693 -36.13476 H2O - O 24.25471 -16.85344 -37.91495 H2O - H 24.70794 -16.22503 -38.54715 H2O - H 24.95308 -17.35159 -37.40101 H2O - O 28.53159 -17.45760 -40.41427 H2O - H 29.23638 -17.61782 -39.72318 H2O - H 28.30865 -18.32774 -40.85375 H2O - O 24.73369 -21.62230 -40.09069 H2O - H 23.89552 -22.16104 -40.17576 H2O - H 24.49290 -20.65173 -40.08623 H2O - O 20.76600 -18.47365 -40.21760 H2O - H 20.18776 -19.26059 -40.43290 H2O - H 20.19631 -17.65203 -40.19765 H2O - O 18.93326 -16.58925 -39.78150 H2O - H 18.48791 -16.59098 -38.88614 H2O - H 19.41309 -15.71995 -39.90016 H2O - O 22.69699 -12.81122 -41.30639 H2O - H 21.74662 -12.73855 -41.60890 H2O - H 22.80459 -12.29364 -40.45754 H2O - O 18.46992 -5.080280 -22.88627 H2O - H 19.29338 -5.174970 -23.44570 H2O - H 17.92675 -4.318860 -23.24012 H2O - O 17.96751 -12.06353 -23.41636 H2O - H 17.41496 -12.50178 -24.12532 H2O - H 18.05930 -11.09206 -23.63505 H2O - O 18.26774 -9.717400 -24.86935 H2O - H 17.43581 -9.487390 -24.36439 H2O - H 19.04331 -9.256380 -24.43814 H2O - O 22.54446 -23.58344 -25.02366 H2O - H 22.95571 -22.76788 -24.61654 H2O - H 22.99975 -24.39258 -24.65219 H2O - O 22.46701 -21.21290 -22.07717 H2O - H 22.24286 -20.24241 -22.16612 H2O - H 21.98769 -21.58183 -21.28084 H2O - O 21.14471 -9.283100 -23.92627 H2O - H 21.03982 -9.229200 -22.93325 H2O - H 21.02122 -10.23360 -24.21141 H2O - O 24.99896 -8.422410 -25.64871 H2O - H 24.44567 -7.836250 -26.24057 H2O - H 25.74536 -7.878720 -25.26493 H2O - O 22.64218 -3.517260 -22.74298 H2O - H 22.03749 -4.313680 -22.73477 H2O - H 22.41103 -2.946280 -23.53073 H2O - O 23.93467 -26.62788 -26.35548 H2O - H 23.06813 -26.38414 -26.79101 H2O - H 24.33087 -25.80614 -25.94586 H2O - O 18.64380 -20.08217 -25.45826 H2O - H 17.95404 -20.38410 -24.80018 H2O - H 18.96189 -20.87553 -25.97729 H2O - O 18.99389 -14.23175 -22.03173 H2O - H 19.95799 -14.39130 -22.24399 H2O - H 18.71276 -13.36573 -22.44522 H2O - O 19.46438 -12.12082 -27.03896 H2O - H 18.50605 -12.27721 -26.79991 H2O - H 19.50725 -11.42691 -27.75775 H2O - O 24.32584 -10.06659 -29.74369 H2O - H 24.04705 -11.01911 -29.86610 H2O - H 23.61827 -9.588970 -29.22290 H2O - O 25.31383 -0.9141800 -30.65781 H2O - H 26.15474 -0.9353100 -31.19858 H2O - H 24.72173 -0.1905300 -31.01241 H2O - O 19.02416 -22.64748 -27.16324 H2O - H 19.47988 -23.20782 -26.47162 H2O - H 19.48142 -22.78621 -28.04168 H2O - O 20.42725 -23.31371 -29.65591 H2O - H 20.98105 -23.53923 -28.85439 H2O - H 20.95724 -22.71251 -30.25397 H2O - O 22.16723 -23.53934 -27.64000 H2O - H 22.28505 -23.33296 -26.66865 H2O - H 22.97744 -24.02672 -27.96563 H2O - O 17.39813 -21.08957 -29.14478 H2O - H 17.30436 -21.95206 -29.64208 H2O - H 18.36261 -20.82549 -29.13830 H2O - O 21.59790 -10.97727 -31.14939 H2O - H 22.12075 -11.76274 -30.81824 H2O - H 21.13029 -10.55250 -30.37421 H2O - O 24.19171 -6.537530 -27.50091 H2O - H 25.07010 -6.824260 -27.88328 H2O - H 24.18530 -5.540620 -27.42259 H2O - O 26.78711 -10.46259 -28.74413 H2O - H 25.88620 -10.61702 -29.14973 H2O - H 27.47190 -10.46211 -29.47287 H2O - O 25.41192 -2.310850 -34.30561 H2O - H 24.75653 -2.037950 -35.00988 H2O - H 24.94968 -2.908730 -33.65072 H2O - O 18.16632 -23.27788 -31.11039 H2O - H 19.12962 -23.32308 -30.84578 H2O - H 18.05595 -22.56338 -31.80126 H2O - O 16.78078 -24.21609 -26.91467 H2O - H 17.17515 -25.11761 -26.73654 H2O - H 17.42884 -23.68365 -27.45920 H2O - O 22.80760 -17.85917 -28.26444 H2O - H 23.05453 -18.73867 -28.67125 H2O - H 22.73127 -17.97329 -27.27391 H2O - O 22.42737 -20.48763 -28.91702 H2O - H 22.10163 -20.65001 -29.84843 H2O - H 21.84628 -20.99454 -28.28033 H2O - O 20.43626 -10.05516 -28.68294 H2O - H 19.67740 -9.493020 -28.35410 H2O - H 21.28501 -9.534200 -28.59231 H2O - O 19.41165 -9.132230 -35.08549 H2O - H 20.28799 -8.698120 -34.87674 H2O - H 18.75408 -8.423010 -35.33967 H2O - O 28.14781 -5.458090 -31.21691 H2O - H 27.77591 -4.932200 -30.45197 H2O - H 28.80978 -6.118040 -30.86157 H2O - O 23.57736 -1.084680 -36.54102 H2O - H 24.28242 -0.4611700 -36.87885 H2O - H 23.02436 -1.394050 -37.31465 H2O - O 23.92481 -3.503490 -39.86807 H2O - H 23.06015 -3.283260 -39.41657 H2O - H 24.12406 -2.794290 -40.54434 H2O - O 24.05900 -26.45355 -32.12498 H2O - H 23.20958 -25.93788 -32.01289 H2O - H 24.44217 -26.24990 -33.02593 H2O - O 25.94376 -25.89891 -34.17058 H2O - H 25.76151 -25.49049 -35.06500 H2O - H 26.80847 -26.39914 -34.21582 H2O - O 21.64932 -25.37110 -31.08642 H2O - H 20.98951 -26.11676 -30.99347 H2O - H 21.23341 -24.52916 -30.74269 H2O - O 24.64796 -16.86651 -31.26742 H2O - H 23.64991 -16.83166 -31.31907 H2O - H 24.92071 -16.85314 -30.30543 H2O - O 27.32163 -20.55349 -33.65378 H2O - H 27.49246 -21.03631 -32.79489 H2O - H 26.47044 -20.03575 -33.56769 H2O - O 18.85380 -14.97513 -34.85845 H2O - H 19.14139 -14.38858 -35.61558 H2O - H 18.96457 -14.47150 -34.00167 H2O - O 21.53890 -2.987260 -35.76366 H2O - H 22.20824 -2.244450 -35.77810 H2O - H 22.02506 -3.859200 -35.82167 H2O - O 29.03593 -4.030990 -35.36856 H2O - H 28.80566 -3.073510 -35.54238 H2O - H 28.20611 -4.516240 -35.09302 H2O - O 22.99282 -18.95260 -35.02251 H2O - H 22.16621 -18.40221 -35.13993 H2O - H 23.75234 -18.49444 -35.48428 H2O - O 25.48007 -17.61685 -35.82470 H2O - H 25.39358 -16.71551 -35.40033 H2O - H 26.44111 -17.89227 -35.80128 H2O - O 28.74627 -13.39467 -28.78889 H2O - H 28.51363 -13.02186 -27.89062 H2O - H 28.33013 -12.81954 -29.49320 H2O - O 21.58400 -16.47544 -34.67341 H2O - H 22.02345 -16.49400 -35.57149 H2O - H 20.62646 -16.21153 -34.78950 H2O - O 21.90576 -11.16657 -36.05648 H2O - H 21.67982 -10.38473 -36.63759 H2O - H 22.32826 -10.83008 -35.21489 H2O - O 23.74069 -8.557180 -37.29280 H2O - H 24.36758 -9.280700 -37.00380 H2O - H 24.13510 -8.086410 -38.08198 H2O - O 29.25155 -7.333870 -35.82677 H2O - H 30.16203 -7.410480 -36.23317 H2O - H 28.57068 -7.345360 -36.55908 H2O - O 28.24382 -24.25314 -37.71964 H2O - H 28.11162 -23.87754 -38.63695 H2O - H 28.92062 -23.69588 -37.23860 H2O - O 20.59438 -21.86893 -37.84802 H2O - H 21.11047 -22.18656 -37.05256 H2O - H 19.75891 -22.41274 -37.92719 H2O - O 21.64651 -16.73883 -37.52233 H2O - H 22.56109 -17.02956 -37.80343 H2O - H 21.01851 -17.51036 -37.62415 H2O - O 26.56054 -13.38971 -38.51822 H2O - H 25.85310 -14.09371 -38.45556 H2O - H 27.09582 -13.54495 -39.34851 H2O - O 18.98064 -4.600090 -39.55821 H2O - H 18.91514 -3.811060 -38.94736 H2O - H 18.94080 -4.278400 -40.50422 H2O - O 22.39429 -23.02917 -39.95890 H2O - H 22.04800 -22.37018 -39.29121 H2O - H 21.73561 -23.77676 -40.04408 H2O - O 26.90495 -26.94410 -38.53019 H2O - H 27.45916 -26.13543 -38.33293 H2O - H 26.65077 -26.93148 -39.49726 H2O - O 22.81026 -15.46070 -40.43633 H2O - H 22.83924 -14.51616 -40.76344 H2O - H 22.09221 -15.95029 -40.93101 H2O - O 21.01958 -11.68285 -24.74702 H2O - H 21.17661 -12.41035 -24.07912 H2O - H 20.36442 -12.00835 -25.42879 H2O - O 24.97015 -8.944150 -22.89648 H2O - H 24.77413 -8.738070 -23.85518 H2O - H 24.10542 -9.010410 -22.39863 H2O - O 25.23294 -1.929230 -23.13438 H2O - H 24.44558 -2.115810 -22.54680 H2O - H 26.05837 -1.912740 -22.57012 H2O - O 24.15836 -16.28913 -23.33683 H2O - H 24.75185 -16.97701 -22.91897 H2O - H 24.55728 -15.38494 -23.18417 H2O - O 23.98746 -25.44034 -23.47653 H2O - H 24.92879 -25.61383 -23.18705 H2O - H 23.41280 -26.20075 -23.17396 H2O - O 23.63155 -20.84314 -24.84282 H2O - H 23.27395 -20.71133 -23.91830 H2O - H 23.62560 -19.96339 -25.31822 H2O - O 23.10704 -18.27728 -25.33146 H2O - H 22.29390 -18.73816 -24.97592 H2O - H 23.57965 -17.82856 -24.57298 H2O - O 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1.327950 22.13494 -22.81100 H2O - H 1.603090 22.18376 -23.77117 H2O - H 1.372510 23.05288 -22.41680 H2O - O 2.941010 15.51884 -22.08554 H2O - H 2.705580 16.22844 -22.74964 H2O - H 2.135550 15.32171 -21.52662 H2O - O 9.438460 17.13314 -24.16384 H2O - H 10.02689 17.79947 -23.70585 H2O - H 8.640650 17.60939 -24.53355 H2O - O 2.325390 19.68815 -21.79936 H2O - H 1.646640 18.98408 -22.00811 H2O - H 1.985180 20.56971 -22.12665 H2O - O 3.053890 26.87929 -23.07793 H2O - H 2.589590 26.31853 -23.76348 H2O - H 3.806130 26.34996 -22.68556 H2O - O 2.238690 21.15210 -26.39167 H2O - H 1.893320 20.25083 -26.65327 H2O - H 2.833890 21.49201 -27.11983 H2O - O 3.861020 25.04565 -27.02824 H2O - H 4.799180 24.71391 -26.92918 H2O - H 3.877330 26.04395 -27.08426 H2O - O 7.791440 17.37168 -27.98270 H2O - H 8.077210 17.42107 -28.93973 H2O - H 7.663250 16.41144 -27.73468 H2O - O 6.385520 21.69318 -29.39704 H2O - H 7.289370 21.51501 -29.00805 H2O - H 6.171880 20.97281 -30.05690 H2O - O 1.512610 9.167530 -28.20943 H2O - H 1.184020 9.363660 -27.28555 H2O - H 1.028080 9.757850 -28.85499 H2O - O 0.6373300 6.443520 -27.95311 H2O - H 1.280860 5.692890 -28.10283 H2O - H 1.133010 7.309610 -28.01787 H2O - O 0.7631600 9.704140 -25.67985 H2O - H 1.212410 8.895330 -25.30036 H2O - H 0.2044800 10.12622 -24.96591 H2O - O 2.113640 4.976920 -30.96392 H2O - H 2.184060 4.711390 -31.92544 H2O - H 2.239800 5.966440 -30.89364 H2O - O 3.979760 13.38899 -30.10708 H2O - H 4.570270 14.18098 -29.95200 H2O - H 3.025770 13.68186 -30.04286 H2O - O 6.240260 22.17224 -34.95936 H2O - H 5.379370 22.18541 -35.46799 H2O - H 6.381840 23.07069 -34.54375 H2O - O 8.840550 23.20685 -27.55447 H2O - H 9.566090 22.57395 -27.28421 H2O - H 9.047840 23.56332 -28.46549 H2O - O 6.727020 26.63772 -31.82950 H2O - H 5.796210 26.44696 -31.51774 H2O - H 7.359360 26.03737 -31.33987 H2O - O 7.292700 14.73734 -34.28885 H2O - H 6.457010 14.76746 -34.83723 H2O - H 7.284030 13.90461 -33.73523 H2O - O 4.436130 12.70032 -32.97480 H2O - H 4.073510 12.64129 -32.04474 H2O - H 5.410260 12.92111 -32.92658 H2O - O 7.823690 19.97917 -34.70941 H2O - H 8.713150 20.27078 -34.35752 H2O - H 7.273120 20.79098 -34.90392 H2O - O 4.769910 26.14717 -35.49488 H2O - H 5.467530 26.85543 -35.60308 H2O - H 5.203970 25.32049 -35.13684 H2O - O 8.914620 24.10285 -35.08149 H2O - H 8.538780 23.18265 -35.19092 H2O - H 9.825450 24.03179 -34.67487 H2O - O 2.265840 11.97028 -34.56548 H2O - H 3.152740 12.23863 -34.18945 H2O - H 1.628670 11.81924 -33.80970 H2O - O 7.668290 1.635900 -31.87857 H2O - H 6.892130 2.085460 -32.32069 H2O - H 7.530990 0.6461100 -31.91696 H2O - O 2.207640 18.88855 -39.81921 H2O - H 1.244180 18.66394 -39.96516 H2O - H 2.653690 18.98453 -40.70906 H2O - O 4.309210 19.60909 -34.78603 H2O - H 4.844490 18.82702 -34.46690 H2O - H 4.504820 19.75847 -35.75527 H2O - O 4.281710 22.00363 -37.12184 H2O - H 4.384020 22.55709 -37.94842 H2O - H 4.718850 21.11696 -37.27255 H2O - O 8.667050 0.9827200 -37.81013 H2O - H 7.933130 1.548100 -38.18656 H2O - H 9.218820 1.542230 -37.19166 H2O - O 4.417920 1.237850 -34.15433 H2O - H 5.145190 0.7779700 -34.66383 H2O - H 3.856700 1.760370 -34.79620 H2O - O 2.379890 4.806760 -33.62593 H2O - H 2.428250 3.830030 -33.83491 H2O - H 2.210840 5.308930 -34.47402 H2O - O 1.821170 6.009940 -36.27942 H2O - H 2.339020 5.276140 -36.71917 H2O - H 2.250260 6.885000 -36.50337 H2O - O 2.265830 12.71068 -40.40384 H2O - H 3.250590 12.85996 -40.49314 H2O - H 1.894700 13.38658 -39.76713 H2O - O 7.324070 25.50759 -37.06730 H2O - H 7.789960 26.35526 -37.32107 H2O - H 8.007560 24.84341 -36.76445 H2O - O 4.191350 26.33561 -40.75093 H2O - H 4.542190 25.97755 -39.88565 H2O - H 3.824030 27.25239 -40.59410 H2O - O 5.661910 0.9779300 -41.06995 H2O - H 4.861200 1.352520 -40.60245 H2O - H 5.353860 0.4447800 -41.85790 H2O - O 2.974150 3.015610 -39.75090 H2O - H 2.042080 3.321330 -39.94529 H2O - H 3.144360 3.107000 -38.76974 H2O - O 3.421710 4.023770 -36.97711 H2O - H 4.322610 3.627970 -37.15522 H2O - H 2.935830 3.438020 -36.32839 H2O - O 2.101620 10.41531 -37.23752 H2O - H 2.157500 10.46114 -36.24014 H2O - H 2.789020 9.768890 -37.56861 H2O - O 3.184230 7.691780 -39.35010 H2O - H 3.523400 7.602610 -38.41362 H2O - H 3.440520 6.873180 -39.86411 H2O - O 4.960130 14.46463 -24.46820 H2O - H 4.331560 14.62070 -23.70626 H2O - H 4.475840 14.63963 -25.32542 H2O - O 5.944900 3.135850 -21.62789 H2O - H 6.538140 3.149760 -22.43280 H2O - H 6.254280 3.839610 -20.98836 H2O - O 2.891380 14.63480 -26.33719 H2O - H 2.941660 13.81148 -26.90253 H2O - H 2.313200 14.44501 -25.54366 H2O - O 3.781090 10.54985 -23.76448 H2O - H 4.139840 10.90764 -22.90235 H2O - H 2.969710 11.07643 -24.01821 H2O - O 11.08084 21.76113 -27.10783 H2O - H 11.83973 22.40503 -27.20515 H2O - H 11.35811 20.87797 -27.48621 H2O - O 6.949270 0.9755900 -25.70903 H2O - H 6.822300 1.385140 -26.61244 H2O - H 7.253020 1.685810 -25.07395 H2O - O 2.201500 11.91707 -26.99994 H2O - H 1.990730 11.10651 -26.45354 H2O - H 1.362550 12.23313 -27.44297 H2O - O 6.113250 11.63490 -27.69852 H2O - H 6.428160 12.14693 -26.89936 H2O - H 5.113610 11.65313 -27.71850 H2O - O 6.817420 18.44482 -22.81725 H2O - H 6.398400 17.88183 -23.52962 H2O - H 6.236560 19.24244 -22.65473 H2O - O 6.201630 24.01207 -26.54411 H2O - H 6.123590 23.53554 -25.66842 H2O - H 6.995230 23.65344 -27.03562 H2O - O 4.722570 20.22453 -24.80635 H2O - H 4.679980 20.20956 -23.80737 H2O - H 3.808300 20.41431 -25.16424 H2O - O 4.783540 7.290880 -30.03258 H2O - H 5.258000 8.135300 -30.28129 H2O - H 3.965910 7.202080 -30.60143 H2O - O 2.648730 5.146310 -23.28032 H2O - H 2.690910 6.113000 -23.02786 H2O - H 3.451360 4.923260 -23.83353 H2O - O 7.362300 9.013250 -28.03057 H2O - H 7.008790 9.943150 -27.92898 H2O - H 6.837460 8.403210 -27.43693 H2O - O 1.318850 15.03740 -28.75451 H2O - H 0.4107200 14.64574 -28.90246 H2O - H 1.214340 15.97246 -28.41578 H2O - O 5.577280 25.00943 -29.54882 H2O - H 4.694910 25.19548 -29.11662 H2O - H 5.755990 24.02652 -29.50456 H2O - O 1.521700 25.64451 -32.83612 H2O - H 1.662480 25.86457 -33.80139 H2O - H 0.6230300 25.98291 -32.55704 H2O - O 2.865280 4.734180 -28.07835 H2O - H 2.659760 4.838550 -29.05142 H2O - H 2.604400 3.812320 -27.79180 H2O - O 8.739540 8.658300 -31.51966 H2O - H 8.476260 7.771600 -31.13960 H2O - H 9.634410 8.567770 -31.95670 H2O - O 1.619400 16.10309 -31.40683 H2O - H 1.123730 15.83993 -32.23451 H2O - H 1.179170 15.67364 -30.61830 H2O - O 8.605720 20.13863 -28.09825 H2O - H 8.380810 19.21698 -27.78205 H2O - H 9.502630 20.39269 -27.73632 H2O - O 6.446580 22.47678 -24.17882 H2O - H 7.402160 22.18489 -24.13791 H2O - H 5.878870 21.68692 -24.41080 H2O - O 10.45294 26.95454 -27.06982 H2O - H 10.46236 26.16479 -26.45646 H2O - H 9.505020 27.16367 -27.31005 H2O - O 4.386000 7.082820 -34.37674 H2O - H 4.243940 6.574930 -33.52711 H2O - H 5.366970 7.123850 -34.56652 H2O - O 1.351430 1.057410 -32.58055 H2O - H 1.416620 1.259350 -31.60333 H2O - H 1.728110 0.1460100 -32.74627 H2O - O 6.088040 15.56899 -29.69858 H2O - H 6.355110 15.82157 -30.62857 H2O - H 6.914640 15.43446 -29.15211 H2O - O 3.389450 16.33406 -37.32126 H2O - H 4.323410 16.44576 -37.66071 H2O - H 3.154780 17.12707 -36.75906 H2O - O 3.865070 17.56001 -31.56821 H2O - H 3.541150 18.37362 -31.08539 H2O - H 3.115530 16.90054 -31.62553 H2O - O 5.066250 19.46039 -37.66177 H2O - H 6.041490 19.49605 -37.88003 H2O - H 4.628700 18.78431 -38.25462 H2O - O 0.7003600 1.787310 -25.78908 H2O - H 0.1448300 2.464160 -26.27205 H2O - H 0.1215100 1.308100 -25.12931 H2O - O 7.260360 2.500690 -28.61974 H2O - H 8.124290 2.302450 -29.08268 H2O - H 6.622430 2.891540 -29.28328 H2O - O 3.779750 8.151370 -36.69524 H2O - H 3.950070 7.642510 -35.85141 H2O - H 4.525730 8.802730 -36.83394 H2O - O 5.900550 18.85599 -40.87244 H2O - H 5.674730 19.83011 -40.88180 H2O - H 5.820250 18.49846 -41.80289 H2O - O 6.834450 23.66047 -39.62770 H2O - H 7.702270 23.52851 -40.10674 H2O - H 6.945860 24.39364 -38.95684 H2O - O 10.63170 20.02857 -37.20263 H2O - H 10.92384 20.57248 -36.41599 H2O - H 11.28329 19.28199 -37.33701 H2O - O 6.594120 24.75047 -33.93595 H2O - H 7.509870 24.82954 -34.32985 H2O - H 6.538870 25.33994 -33.13006 H2O - O 7.202360 2.801030 -39.51843 H2O - H 7.911690 3.297630 -40.01866 H2O - H 6.924750 2.006410 -40.05836 H2O - O 9.259650 3.522170 -41.09504 H2O - H 9.720970 2.910860 -41.73808 H2O - H 9.149140 4.417800 -41.52590 H2O - O 5.739700 2.770000 -37.22114 H2O - H 6.391560 2.355890 -36.58586 H2O - H 6.179480 2.869110 -38.11376 H2O - O 5.958710 12.37048 -36.48766 H2O - H 5.325220 13.08964 -36.20217 H2O - H 6.081350 11.73045 -35.72916 H2O - O 8.711520 18.46549 -41.10081 H2O - H 7.797700 18.85838 -41.20370 H2O - H 9.071340 18.24676 -42.00783 H2O - O 5.319730 21.52651 -40.78067 H2O - H 4.375540 21.85133 -40.72587 H2O - H 5.881510 22.06381 -40.15161 H2O - O 11.64328 21.35053 -34.68174 H2O - H 10.93663 21.15783 -34.00092 H2O - H 11.77306 22.34042 -34.73898 H2O - O 9.605930 22.84850 -40.82341 H2O - H 9.786410 23.53242 -40.11653 H2O - H 9.762010 21.93903 -40.43804 H2O - O 6.937370 5.713340 -36.46077 H2O - H 6.370670 4.892870 -36.53619 H2O - H 7.882650 5.472430 -36.68081 H2O - O 5.715840 10.95046 -38.64991 H2O - H 5.337120 11.45609 -39.42509 H2O - H 5.720560 11.54780 -37.84793 H2O - O 4.117950 5.400710 -40.73425 H2O - H 3.700840 5.671770 -41.60175 H2O - H 3.640630 4.593790 -40.38635 H2O - O 5.055550 12.22507 -22.06771 H2O - H 6.014480 11.94224 -22.04660 H2O - H 4.941790 12.92309 -22.77470 H2O - O 7.046210 12.93097 -25.52343 H2O - H 7.998740 13.10006 -25.27025 H2O - H 6.452010 13.41117 -24.87818 H2O - O 10.02726 19.74593 -22.34036 H2O - H 9.665330 19.46407 -21.45179 H2O - H 9.265780 20.03474 -22.92066 H2O - O 7.568660 5.077480 -22.97620 H2O - H 6.850730 5.474810 -22.40461 H2O - H 7.849610 5.754590 -23.65634 H2O - O 7.742180 7.499370 -24.39847 H2O - H 7.870300 8.487940 -24.47790 H2O - H 7.016400 7.217840 -25.02615 H2O - O 5.582570 9.307700 -25.18502 H2O - H 5.045230 8.890820 -25.91814 H2O - H 4.956750 9.703620 -24.51301 H2O - O 2.046920 18.65498 -27.63673 H2O - H 2.152090 19.07773 -28.53685 H2O - H 2.698670 17.90067 -27.55775 H2O - O 3.594110 2.050690 -24.56668 H2O - H 2.843570 2.697600 -24.43179 H2O - H 3.412620 1.230210 -24.02457 H2O - O 5.836290 6.499670 -26.30154 H2O - H 5.170110 6.980960 -26.87125 H2O - H 5.345700 5.985710 -25.59786 H2O - O 8.566250 14.68397 -28.53769 H2O - H 8.686910 13.70674 -28.36313 H2O - H 8.936010 14.89700 -29.44206 H2O - O 7.228940 18.83845 -25.83515 H2O - H 7.284970 18.08440 -26.48958 H2O - H 6.330680 19.27000 -25.91813 H2O - O 8.970290 20.88137 -24.63765 H2O - H 9.819980 21.02409 -25.14526 H2O - H 8.334380 20.36741 -25.21338 H2O - O 9.538640 24.39291 -29.76785 H2O - H 9.140430 25.14862 -29.24791 H2O - H 10.39457 24.70318 -30.18150 H2O - O 7.901930 26.32351 -28.99186 H2O - H 7.150210 25.72736 -29.27388 H2O - H 7.526570 27.21348 -28.73290 H2O - O 7.103360 1.544240 -35.11025 H2O - H 7.870430 2.167080 -34.95638 H2O - H 7.352050 0.6376600 -34.76927 H2O - O 2.481670 7.631770 -31.63700 H2O - H 2.278480 7.130580 -32.47814 H2O - H 1.817680 8.372650 -31.53591 H2O - O 6.302820 16.51299 -32.24107 H2O - H 5.340010 16.77580 -32.17841 H2O - H 6.393290 15.78284 -32.91835 H2O - O 9.622930 11.82730 -27.65041 H2O - H 8.984020 11.07814 -27.47562 H2O - H 9.900210 12.22404 -26.77536 H2O - O 15.11242 25.65628 -28.00975 H2O - H 14.26491 26.16317 -28.16719 H2O - H 15.27572 25.60114 -27.02472 H2O - O 12.83881 26.87622 -32.98742 H2O - H 12.46086 26.85579 -33.91302 H2O - H 13.58640 27.53982 -32.96007 H2O - O 9.492680 2.878670 -34.88858 H2O - H 10.10582 3.247570 -35.58713 H2O - H 9.734710 3.278840 -34.00468 H2O - O 11.42308 2.985040 -37.14217 H2O - H 11.97145 2.165480 -36.97601 H2O - H 12.01657 3.787330 -37.07817 H2O - O 10.77453 2.802610 -25.26407 H2O - H 10.87232 3.590740 -25.87177 H2O - H 11.68281 2.432600 -25.06885 H2O - O 6.115300 9.417860 -31.60509 H2O - H 7.046020 9.052150 -31.60794 H2O - H 6.154810 10.39574 -31.39969 H2O - O 10.77952 15.78019 -38.32045 H2O - H 11.47773 16.46741 -38.11986 H2O - H 10.08842 15.80376 -37.59807 H2O - O 12.53957 14.61900 -40.03224 H2O - H 13.41001 14.40763 -39.58765 H2O - H 11.93629 15.05711 -39.36582 H2O - O 11.27712 15.54039 -33.32845 H2O - H 12.15545 15.90711 -33.02176 H2O - H 10.66725 15.46483 -32.53956 H2O - O 8.227960 16.28558 -39.28699 H2O - H 8.394370 17.10252 -39.83918 H2O - H 9.085980 15.78056 -39.19345 H2O - O 11.15782 27.06408 -35.08383 H2O - H 11.66881 27.31030 -35.90740 H2O - H 10.40175 27.70859 -34.96996 H2O - O 9.716950 5.739820 -36.60811 H2O - H 10.20498 6.512760 -36.20266 H2O - H 10.04343 5.608860 -37.54420 H2O - O 5.713160 4.766180 -29.50923 H2O - H 5.472810 4.530070 -28.56770 H2O - H 5.335370 5.667520 -29.72104 H2O - O 10.95645 9.494950 -37.83187 H2O - H 10.46607 10.15619 -38.39958 H2O - H 11.92533 9.515600 -38.07852 H2O - O 11.47018 10.88417 -34.51811 H2O - H 12.20638 10.55171 -35.10758 H2O - H 11.23795 11.81817 -34.78961 H2O - O 2.724420 22.28666 -40.50939 H2O - H 1.910700 21.71393 -40.41019 H2O - H 2.631040 23.08387 -39.91296 H2O - O 5.428770 16.75640 -39.23400 H2O - H 5.455040 17.31263 -40.06461 H2O - H 6.325750 16.33481 -39.10097 H2O - O 12.31766 22.45509 -38.15986 H2O - H 11.66659 21.72954 -37.93693 H2O - H 11.97106 23.32039 -37.79776 H2O - O 14.43092 6.534380 -37.46192 H2O - H 13.83895 7.039580 -36.83395 H2O - H 15.37356 6.594520 -37.13356 H2O - O 6.405010 8.855670 -36.95889 H2O - H 6.423020 9.525180 -37.70148 H2O - H 6.902860 8.038860 -37.25038 H2O - O 4.702330 14.51487 -35.35794 H2O - H 4.236160 14.01451 -34.62833 H2O - H 4.024490 15.04303 -35.86938 H2O - O 7.750020 13.48356 -38.87634 H2O - H 7.661380 14.44660 -39.13068 H2O - H 7.176920 13.30848 -38.07578 H2O - O 10.10435 20.39072 -39.94374 H2O - H 9.484470 19.65932 -40.22802 H2O - H 10.01375 20.52334 -38.95672 H2O - O 6.480400 17.68986 -35.15801 H2O - H 7.178230 16.97368 -35.14744 H2O - H 6.877690 18.53120 -34.79152 H2O - O 12.30854 20.26896 -41.33306 H2O - H 12.05331 20.80994 -42.13444 H2O - H 11.58405 20.34742 -40.64825 H2O - O 9.983830 24.51284 -38.87721 H2O - H 10.92828 24.74280 -39.11202 H2O - H 9.380510 25.22365 -39.23881 H2O - O 11.88886 4.366940 -40.34721 H2O - H 11.08439 3.783010 -40.23826 H2O - H 12.70677 3.791610 -40.34168 H2O - O 8.392280 9.784980 -40.71384 H2O - H 7.498530 9.337720 -40.67972 H2O - H 8.255020 10.77450 -40.75884 H2O - O 9.935550 11.85496 -39.03245 H2O - H 10.27801 12.00791 -38.10545 H2O - H 9.111080 12.40504 -39.16537 H2O - O 13.79652 23.19073 -41.19271 H2O - H 13.86196 22.20963 -41.01056 H2O - H 13.56660 23.32404 -42.15675 H2O - O 14.76530 3.258700 -39.63058 H2O - H 14.96684 2.475080 -40.21823 H2O - H 15.08959 4.090340 -40.08136 H2O - O 12.04841 11.67365 -40.77472 H2O - H 12.38227 12.60700 -40.64281 H2O - H 11.17821 11.57240 -40.29252 H2O - O 4.932920 4.491940 -24.66037 H2O - H 4.739180 3.512880 -24.72287 H2O - H 5.839180 4.615100 -24.25599 H2O - O 3.947950 16.77916 -27.64464 H2O - H 3.682030 15.82415 -27.51332 H2O - H 4.650440 16.82245 -28.35502 H2O - O 9.872780 14.56229 -23.44241 H2O - H 10.45249 14.54534 -22.62777 H2O - H 9.701540 15.51450 -23.69532 H2O - O 12.14620 24.11771 -22.44598 H2O - H 11.66514 23.78549 -23.25728 H2O - H 13.11639 24.21853 -22.66635 H2O - O 8.389550 2.903240 -24.34706 H2O - H 8.257680 3.863310 -24.10034 H2O - H 9.268850 2.809200 -24.81397 H2O - O 8.074240 4.994200 -26.91240 H2O - H 7.709500 4.243180 -27.46280 H2O - H 7.316790 5.441500 -26.43681 H2O - O 11.78973 18.16181 -25.99582 H2O - H 11.92575 18.35591 -25.02432 H2O - H 11.34502 17.27073 -26.08639 H2O - O 9.707210 19.68638 -30.59158 H2O - H 9.360770 20.09013 -29.74484 H2O - H 9.451740 18.71984 -30.61485 H2O - O 7.980550 25.93604 -25.36620 H2O - H 7.245860 25.30951 -25.62638 H2O - H 7.676190 26.87429 -25.53073 H2O - O 3.492030 7.793360 -22.76129 H2O - H 3.430880 8.051740 -21.79719 H2O - H 3.746910 8.599910 -23.29469 H2O - O 9.796620 7.868890 -28.01532 H2O - H 8.905690 8.322450 -28.03827 H2O - H 9.712860 6.973560 -28.45278 H2O - O 9.732670 11.72689 -31.21067 H2O - H 9.313990 10.82822 -31.34147 H2O - H 10.62453 11.60563 -30.77492 H2O - O 8.804490 17.03832 -30.81332 H2O - H 9.428250 16.26529 -30.92890 H2O - H 8.099180 16.99075 -31.52062 H2O - O 10.29153 24.61936 -25.02988 H2O - H 9.483170 25.20565 -24.97676 H2O - H 10.05128 23.78478 -25.52563 H2O - O 12.67265 26.75519 -28.61437 H2O - H 11.75090 26.89927 -28.25432 H2O - H 12.60445 26.27967 -29.49143 H2O - O 2.592490 1.824980 -27.45667 H2O - H 3.326330 2.054900 -26.81744 H2O - H 1.737670 1.734640 -26.94567 H2O - O 9.778590 2.275470 -30.06540 H2O - H 10.61829 1.974490 -30.51740 H2O - H 8.996430 1.864050 -30.53334 H2O - O 12.28398 3.024640 -27.96259 H2O - H 11.78297 3.824970 -27.63327 H2O - H 11.62694 2.308100 -28.19683 H2O - O 9.488100 9.125140 -35.30312 H2O - H 9.892590 9.920020 -34.85084 H2O - H 9.806560 9.097860 -36.25066 H2O - O 12.65738 20.06509 -31.09412 H2O - H 11.68537 19.92119 -30.90843 H2O - H 13.19207 19.58016 -30.40206 H2O - O 7.664160 22.84569 -31.55920 H2O - H 7.022020 22.38215 -30.94865 H2O - H 8.292220 23.39502 -31.00805 H2O - O 11.83357 24.28957 -35.02915 H2O - H 11.32458 25.12003 -34.80274 H2O - H 12.77617 24.54034 -35.24965 H2O - O 11.54786 5.187620 -26.27802 H2O - H 10.88081 5.745370 -26.77195 H2O - H 11.97073 5.747830 -25.56574 H2O - O 11.37562 6.348100 -33.66067 H2O - H 10.63015 5.686560 -33.57924 H2O - H 11.66911 6.616210 -32.74308 H2O - O 7.675820 5.979690 -31.77931 H2O - H 7.466570 6.285520 -32.70811 H2O - H 6.834010 5.649500 -31.35231 H2O - O 9.647600 15.30843 -35.88101 H2O - H 10.38113 15.28352 -35.20181 H2O - H 8.780150 15.11014 -35.42470 H2O - O 13.59263 19.86884 -33.53891 H2O - H 12.92385 20.38258 -34.07631 H2O - H 13.29659 19.85687 -32.58381 H2O - O 12.15418 25.10524 -30.72378 H2O - H 12.41341 25.74244 -31.44956 H2O - H 12.73371 24.29275 -30.78724 H2O - O 9.431800 21.29506 -32.83050 H2O - H 8.822400 21.93822 -32.36685 H2O - H 9.686660 20.57306 -32.18725 H2O - O 17.24416 26.58594 -36.77019 H2O - H 17.86280 26.81011 -36.01718 H2O - H 16.30696 26.56829 -36.42185 H2O - O 14.30877 3.282490 -34.47568 H2O - H 13.62930 2.640520 -34.12045 H2O - H 13.94419 3.711830 -35.30197 H2O - O 14.24695 3.985980 -37.08445 H2O - H 14.21003 4.985280 -37.07805 H2O - H 14.33211 3.673530 -38.03056 H2O - O 9.510560 4.330950 -32.63477 H2O - H 9.885950 3.835410 -31.85149 H2O - H 8.745950 4.894540 -32.32213 H2O - O 13.39518 6.274700 -30.44563 H2O - H 13.82424 5.902370 -31.26860 H2O - H 13.63753 5.696040 -29.66690 H2O - O 7.374380 11.94276 -33.50803 H2O - H 7.104320 11.06847 -33.91137 H2O - H 7.840780 11.76645 -32.64121 H2O - O 7.748620 18.97305 -37.95033 H2O - H 7.855150 17.97942 -37.98707 H2O - H 8.396400 19.34134 -37.28344 H2O - O 14.78694 21.46009 -37.85275 H2O - H 13.89008 21.86335 -38.03447 H2O - H 15.42601 22.19153 -37.61484 H2O - O 12.43205 25.34449 -39.42997 H2O - H 12.70494 24.47566 -39.84309 H2O - H 12.95369 26.08213 -39.85866 H2O - O 8.931130 26.93593 -40.14808 H2O - H 9.474710 26.68691 -40.94965 H2O - H 7.977390 27.04574 -40.42796 H2O - O 8.767570 7.633610 -38.64592 H2O - H 9.113910 7.228350 -37.79986 H2O - H 9.162690 8.546280 -38.75042 H2O - O 13.97523 5.891210 -39.98474 H2O - H 14.02050 6.225680 -39.04342 H2O - H 13.06802 5.501970 -40.14428 H2O - O 14.66168 24.95313 -35.66302 H2O - H 15.30794 24.34125 -36.11904 H2O - H 14.80925 24.89833 -34.67549 H2O - O 11.02237 8.938060 -25.68837 H2O - H 10.79669 8.549810 -26.58186 H2O - H 10.24050 9.469220 -25.36194 H2O - O 10.51085 26.05195 -21.61783 H2O - H 11.30032 25.49142 -21.86792 H2O - H 9.675930 25.54429 -21.83041 H2O - O 10.76808 2.679550 -22.20358 H2O - H 10.61916 1.749300 -22.53895 H2O - H 11.34497 3.168590 -22.85783 H2O - O 7.958760 10.12499 -25.14027 H2O - H 8.121330 11.10665 -25.23991 H2O - H 6.973800 9.956710 -25.17938 H2O - O 12.37256 18.88935 -23.35503 H2O - H 11.51772 19.18437 -22.92815 H2O - H 13.12252 19.43780 -22.98522 H2O - O 14.78589 20.37907 -22.65551 H2O - H 15.31101 20.39035 -21.80456 H2O - H 14.75220 21.30779 -23.02476 H2O - O 14.61526 4.837190 -24.42291 H2O - H 13.96938 5.581690 -24.25387 H2O - H 15.15177 5.055950 -25.23796 H2O - O 10.04391 8.280870 -22.87320 H2O - H 9.346640 7.896010 -23.47792 H2O - H 10.53993 7.530590 -22.43610 H2O - O 9.862180 12.61707 -25.02165 H2O - H 10.09062 11.96855 -24.29553 H2O - H 9.831610 13.53771 -24.63245 H2O - O 13.25620 23.70537 -27.12281 H2O - H 13.16134 24.57295 -26.63464 H2O - H 13.68320 23.88070 -28.00990 H2O - O 14.05756 21.68262 -25.10350 H2O - H 13.81821 22.14526 -25.95712 H2O - H 13.38179 20.96743 -24.92508 H2O - O 9.745820 5.005590 -29.10196 H2O - H 9.033450 5.084640 -28.40463 H2O - H 9.852650 4.041340 -29.34447 H2O - O 14.85322 10.76377 -25.95337 H2O - H 14.75191 10.56721 -26.92862 H2O - H 14.72028 9.916440 -25.43920 H2O - O 12.37911 6.760010 -24.24953 H2O - H 11.93930 6.370010 -23.44054 H2O - H 11.87682 7.579740 -24.52475 H2O - O 12.16908 14.46997 -29.12852 H2O - H 12.92965 14.71759 -28.52835 H2O - H 11.44806 14.05022 -28.57720 H2O - O 11.98699 19.25100 -28.39445 H2O - H 12.96936 19.22618 -28.57976 H2O - H 11.79386 18.66759 -27.60557 H2O - O 13.34220 25.94754 -25.45394 H2O - H 13.36468 26.90479 -25.16556 H2O - H 12.54405 25.50677 -25.04323 H2O - O 13.90153 5.577790 -33.31535 H2O - H 12.92491 5.593850 -33.52972 H2O - H 14.28178 4.702410 -33.61388 H2O - O 15.04099 11.47823 -32.36482 H2O - H 14.32038 10.78610 -32.32375 H2O - H 15.04751 11.98693 -31.50390 H2O - O 11.61253 8.530880 -30.14399 H2O - H 12.30594 7.826470 -30.29561 H2O - H 11.12280 8.322860 -29.29729 H2O - O 14.40829 18.84832 -29.59342 H2O - H 15.31152 19.21105 -29.82275 H2O - H 14.36459 17.89079 -29.87842 H2O - O 11.76253 2.111040 -32.71805 H2O - H 12.56653 1.941430 -32.14811 H2O - H 11.32761 1.235640 -32.92901 H2O - O 11.87241 11.37568 -29.23955 H2O - H 10.97920 11.56412 -28.83131 H2O - H 12.21929 10.51363 -28.87003 H2O - O 15.39833 19.89132 -35.67080 H2O - H 14.97550 20.40932 -36.41436 H2O - H 14.74434 19.81775 -34.91788 H2O - O 5.519960 9.925650 -34.53215 H2O - H 5.788380 9.413850 -35.34826 H2O - H 5.133250 9.288200 -33.86573 H2O - O 12.45481 18.08155 -37.63729 H2O - H 13.29650 17.85818 -38.12889 H2O - H 12.47292 17.62791 -36.74629 H2O - O 13.41422 9.807540 -38.73897 H2O - H 14.34252 9.587880 -39.03901 H2O - H 13.06670 10.56225 -39.29542 H2O - O 14.58433 16.46671 -38.44421 H2O - H 14.81856 15.52152 -38.21672 H2O - H 15.05394 16.71957 -39.29010 H2O - O 13.25464 16.48859 -35.58736 H2O - H 13.81063 15.86410 -36.13590 H2O - H 13.62957 16.52336 -34.66096 H2O - O 15.03272 20.35382 -40.42906 H2O - H 14.09967 20.01015 -40.53538 H2O - H 15.10241 20.82845 -39.55163 H2O - O 7.714680 7.134720 -34.25579 H2O - H 7.407510 6.602610 -35.04478 H2O - H 8.131260 7.983010 -34.58267 H2O - O 13.95971 0.6323600 -41.22266 H2O - H 13.10502 0.1618000 -41.44196 H2O - H 14.71950 0.1247400 -41.62892 H2O - O 7.844110 11.51440 -21.79261 H2O - H 8.662250 11.09264 -22.18346 H2O - H 8.090240 12.40954 -21.42091 H2O - O 14.61817 24.05613 -23.21979 H2O - H 15.57046 24.35986 -23.19007 H2O - H 14.52582 23.35674 -23.92854 H2O - O 13.27239 2.279590 -24.11976 H2O - H 13.78128 3.052160 -24.49944 H2O - H 13.50686 2.184560 -23.15229 H2O - O 13.70709 11.97131 -23.86634 H2O - H 14.12591 11.50588 -24.64606 H2O - H 13.05046 11.35140 -23.43676 H2O - O 14.17305 15.38943 -22.21908 H2O - H 14.35002 16.13020 -21.57105 H2O - H 14.61785 14.55799 -21.88613 H2O - O 14.91984 4.019970 -28.46614 H2O - H 15.71755 3.804240 -27.90301 H2O - H 14.12822 3.527750 -28.10411 H2O - O 12.79484 9.611460 -32.39560 H2O - H 12.23708 9.437420 -31.58405 H2O - H 12.19571 9.905080 -33.14048 H2O - O 11.24668 15.36625 -26.30663 H2O - H 11.99903 14.94453 -25.80055 H2O - H 10.38156 15.01650 -25.94711 H2O - O 14.09781 16.21552 -27.19979 H2O - H 13.50870 16.97732 -27.46927 H2O - H 13.79315 15.87226 -26.31134 H2O - O 13.88383 1.408800 -30.59974 H2O - H 14.74696 1.840970 -30.86096 H2O - H 14.02719 0.8870300 -29.75878 H2O - O 11.05588 5.889470 -21.69017 H2O - H 10.15740 6.201010 -21.38084 H2O - H 11.43820 5.275050 -21.00001 H2O - O 11.13865 12.88669 -36.82237 H2O - H 12.07714 13.18119 -37.00269 H2O - H 10.55611 13.69622 -36.74958 H2O - O 14.51778 16.35041 -33.08362 H2O - H 14.86830 17.24536 -33.35967 H2O - H 15.14895 15.64474 -33.40557 H2O - O 13.48023 22.63574 -31.13985 H2O - H 13.15535 21.69010 -31.12464 H2O - H 14.47852 22.63362 -31.08145 H2O - O 14.63372 12.56770 -29.58211 H2O - H 13.64991 12.41298 -29.67260 H2O - H 15.04713 11.76505 -29.15218 H2O - O 12.22148 7.263180 -36.10115 H2O - H 12.08429 7.237040 -35.11095 H2O - H 11.69931 8.028290 -36.47791 H2O - O 10.04015 14.65286 -30.77899 H2O - H 10.85472 14.56975 -30.20491 H2O - H 9.795850 13.74642 -31.12348 H2O - O 15.15340 8.145110 -33.09862 H2O - H 14.37727 8.514400 -32.58750 H2O - H 14.87464 7.287770 -33.53136 H2O - O 14.18692 12.94117 -36.84337 H2O - H 14.62202 12.79759 -37.73223 H2O - H 14.01736 12.05078 -36.42091 H2O - O 14.60194 10.11097 -21.61960 H2O - H 15.06077 10.88449 -22.05680 H2O - H 15.26834 9.614580 -21.06326 H2O - O 14.98014 3.938240 -21.79535 H2O - H 15.33484 3.925940 -22.73025 H2O - H 14.37414 4.726940 -21.69183 H2O - O 10.45050 11.01703 -22.86257 H2O - H 10.59480 10.07004 -23.14962 H2O - H 11.11101 11.23975 -22.14554 H2O - O 13.45294 14.63962 -24.72350 H2O - H 13.26238 13.70666 -24.41809 H2O - H 13.81029 15.16413 -23.95071 H2O - O 13.68780 10.32510 -36.05669 H2O - H 13.39856 10.15573 -36.99884 H2O - H 14.67634 10.18761 -35.99429 H2O - O 14.70268 8.220060 -25.06756 H2O - H 14.87597 7.667990 -25.88315 H2O - H 13.90941 7.844860 -24.58802 H2O - O 13.99733 16.24110 -30.36230 H2O - H 13.92990 16.30567 -31.35794 H2O - H 13.33382 15.56675 -30.03825 H2O - O 1.587420 20.36470 -37.40309 H2O - H 1.572970 19.68077 -38.13250 H2O - H 2.525990 20.68900 -37.28509 H2O - O 2.706920 19.71723 -30.21784 H2O - H 1.987200 19.99834 -30.85265 H2O - H 3.294140 20.50426 -30.02874 H2O - O 0.4737700 7.443480 -38.96120 H2O - H 1.462540 7.423970 -39.10938 H2O - H 6.1519999E-02 8.067510 -39.62500 H2O - O 2.050490 26.45270 -35.25598 H2O - H 3.044460 26.39615 -35.16202 H2O - H 1.700050 25.55179 -35.51202 H2O - O 1.545790 11.91192 -23.13986 H2O - H 2.035640 11.43653 -22.40907 H2O - H 0.6222600 11.53420 -23.20637 H2O - O 2.293100 17.12507 -24.19724 H2O - H 2.925140 17.55448 -24.84232 H2O - H 1.476690 16.83131 -24.69441 H2O - O 4.601720 23.98133 -22.62324 H2O - H 5.031270 23.32526 -23.24377 H2O - H 4.357650 23.50991 -21.77578 H2O - O 1.320710 23.78083 -26.87018 H2O - H 1.758400 22.88566 -26.78592 H2O - H 1.992890 24.43613 -27.21478 H2O - O 2.693280 24.17647 -24.60007 H2O - H 3.588000 24.22680 -24.15627 H2O - H 2.814860 24.30604 -25.58416 H2O - O 5.685030 19.80385 -31.40393 H2O - H 6.160000 19.81373 -32.28389 H2O - H 5.170670 18.94985 -31.32586 H2O - O 3.788920 22.06420 -28.53095 H2O - H 3.523370 22.57828 -29.34656 H2O - H 4.786480 22.06501 -28.46114 H2O - O 0.5993400 10.50594 -32.22602 H2O - H 1.3030000E-02 10.06602 -31.54580 H2O - H 0.7431800 9.871100 -32.98516 H2O - O 26.99287 3.224780 -23.27861 H2O - H 27.77813 3.494750 -23.83582 H2O - H 26.94699 3.821340 -22.47736 H2O - O 26.68460 12.73464 -31.79174 H2O - H 26.77993 12.52424 -32.76470 H2O - H 25.93730 12.18654 -31.41607 H2O - O 29.05961 14.46016 -35.33201 H2O - H 29.80222 15.10364 -35.14636 H2O - H 29.31920 13.88484 -36.10765 H2O - O 28.38974 9.381800 -35.48719 H2O - H 27.95160 8.614420 -35.01903 H2O - H 28.65247 10.06582 -34.80668 H2O - O 29.37610 17.95661 -41.27194 H2O - H 28.85352 17.91447 -42.12349 H2O - H 28.74247 18.10707 -40.51307 H2O - O 29.35679 6.160780 -36.83332 H2O - H 30.16620 6.109950 -36.24828 H2O - H 29.62014 6.557630 -37.71261 H2O - O 28.10505 7.786020 -40.79464 H2O - H 28.57755 7.572990 -39.93944 H2O - H 27.14981 7.501480 -40.71361 H2O - O 27.15281 11.55505 -25.51450 H2O - H 26.88967 11.96177 -26.38934 H2O - H 26.46533 10.87652 -25.25574 H2O - O 27.20314 8.558090 -25.09372 H2O - H 26.74660 8.607760 -25.98204 H2O - H 28.12922 8.205270 -25.22756 H2O - O 25.65901 11.10052 -28.50512 H2O - H 24.67591 11.01559 -28.34297 H2O - H 25.97781 11.95958 -28.10463 H2O - O 25.82025 15.14482 -30.71127 H2O - H 26.14867 14.24077 -30.98484 H2O - H 25.71068 15.70834 -31.53007 H2O - O 28.31100 6.986440 -29.13228 H2O - H 29.07908 6.580020 -28.63743 H2O - H 27.73426 7.480000 -28.48131 H2O - O 27.89159 5.739560 -31.71244 H2O - H 27.86050 6.265080 -30.86223 H2O - H 28.68236 5.128110 -31.68364 H2O - O 27.30261 1.654600 -31.23212 H2O - H 27.87111 0.8366700 -31.32047 H2O - H 26.47922 1.535220 -31.78691 H2O - O 28.40976 21.05188 -38.62980 H2O - H 28.82924 20.63697 -39.43720 H2O - H 28.46626 22.04676 -38.71358 H2O - O 29.18882 11.29769 -23.71536 H2O - H 28.47537 11.66951 -24.30928 H2O - H 28.76858 10.99099 -22.86134 H2O - O 28.00132 15.27522 -26.24359 H2O - H 27.33654 15.88134 -25.80692 H2O - H 28.70761 15.03881 -25.57629 H2O - O 29.11004 22.44519 -28.09302 H2O - H 28.70328 21.89858 -27.36107 H2O - H 29.78817 23.06256 -27.69427 H2O - O 17.13428 11.95622 -25.27152 H2O - H 17.09402 12.95340 -25.33481 H2O - H 16.27465 11.57742 -25.61439 H2O - O 14.83483 9.740370 -28.78625 H2O - H 14.55379 8.786790 -28.67811 H2O - H 15.42567 9.812190 -29.58983 H2O - O 17.35588 1.829020 -32.87072 H2O - H 16.81252 2.475900 -32.33565 H2O - H 16.73966 1.165620 -33.29518 H2O - O 15.32452 25.03369 -32.83541 H2O - H 14.83860 25.59956 -32.16933 H2O - H 15.51015 24.14119 -32.42433 H2O - O 17.68277 24.82521 -34.47556 H2O - H 18.52082 24.73590 -33.93732 H2O - H 16.89896 24.81080 -33.85473 H2O - O 19.61247 15.07956 -36.78752 H2O - H 18.86953 15.69970 -37.03946 H2O - H 20.47026 15.59344 -36.77631 H2O - O 16.02346 17.84549 -40.88809 H2O - H 16.32371 18.61131 -40.31944 H2O - H 15.57664 18.20819 -41.70589 H2O - O 16.70462 17.99329 -34.15628 H2O - H 17.64562 18.05877 -34.48828 H2O - H 16.11636 18.54626 -34.74635 H2O - O 16.16590 14.78352 -41.25174 H2O - H 17.15503 14.66311 -41.33615 H2O - H 15.97281 15.75059 -41.08593 H2O - O 14.93593 13.03166 -39.64788 H2O - H 15.59025 12.31421 -39.40885 H2O - H 15.30745 13.56541 -40.40754 H2O - O 15.27040 6.650460 -27.06377 H2O - H 15.90378 6.660410 -27.83754 H2O - H 14.68310 5.844640 -27.13947 H2O - O 15.40243 15.00246 -36.20314 H2O - H 14.89045 14.17321 -36.42727 H2O - H 15.90653 14.84913 -35.35321 H2O - O 16.08391 14.13918 -33.74069 H2O - H 16.90470 13.85877 -33.24301 H2O - H 15.31861 13.56633 -33.44716 H2O - O 16.22245 22.51735 -31.76941 H2O - H 16.82976 22.70982 -30.99861 H2O - H 16.55371 21.70171 -32.24375 H2O - O 19.03840 25.03627 -30.86330 H2O - H 19.37129 24.61350 -31.70619 H2O - H 19.81598 25.19669 -30.25532 H2O - O 21.00717 6.978210 -31.10551 H2O - H 20.33152 7.715420 -31.10130 H2O - H 21.33577 6.848700 -32.04106 H2O - O 22.28930 12.18083 -31.86775 H2O - H 22.02244 12.11295 -32.82909 H2O - H 21.57015 12.66345 -31.36784 H2O - O 19.51456 17.00829 -33.18391 H2O - H 20.26661 16.97857 -32.52546 H2O - H 19.66506 17.77387 -33.80940 H2O - O 17.00310 19.23988 -38.00996 H2O - H 16.39696 19.37811 -37.22670 H2O - H 17.85219 19.74402 -37.85222 H2O - O 18.65771 21.03182 -31.11499 H2O - H 17.90215 20.37796 -31.07498 H2O - H 18.89166 21.31007 -30.18341 H2O - O 16.38841 23.35274 -36.97899 H2O - H 16.17567 24.04770 -37.66585 H2O - H 17.31632 23.50886 -36.64045 H2O - O 14.79090 1.336700 -37.33590 H2O - H 14.69785 2.252190 -36.94446 H2O - H 15.45705 1.371840 -38.08089 H2O - O 16.93949 4.072800 -34.48009 H2O - H 16.09864 3.690130 -34.86288 H2O - H 17.25210 3.481910 -33.73636 H2O - O 16.45542 6.180270 -41.14629 H2O - H 16.12788 5.725310 -41.97438 H2O - H 15.66607 6.466340 -40.60307 H2O - O 15.96008 9.758790 -39.41800 H2O - H 15.87020 9.585420 -40.39875 H2O - H 16.77044 9.280220 -39.07993 H2O - O 18.35216 8.442110 -38.56396 H2O - H 19.00917 9.115700 -38.22543 H2O - H 18.75660 7.961480 -39.34206 H2O - O 18.43383 4.848660 -22.84134 H2O - H 18.73274 4.366800 -23.66502 H2O - H 17.73241 5.514650 -23.09525 H2O - O 21.34224 25.69607 -26.91235 H2O - H 21.39306 26.69449 -26.93641 H2O - H 22.02703 25.35478 -26.26847 H2O - O 15.64251 17.89948 -23.85997 H2O - H 15.15038 18.75731 -23.71180 H2O - H 15.92584 17.53416 -22.97325 H2O - O 25.65118 26.87732 -27.69829 H2O - H 25.19942 27.49293 -27.05258 H2O - H 25.09052 26.80936 -28.52355 H2O - O 19.27140 10.54876 -26.65381 H2O - H 18.57507 11.16135 -26.27985 H2O - H 19.09160 9.620650 -26.32780 H2O - O 18.01142 19.00602 -27.47711 H2O - H 17.61178 18.19591 -27.90607 H2O - H 18.17876 18.80875 -26.51115 H2O - O 19.06716 24.02006 -26.29935 H2O - H 19.81867 24.61019 -26.59427 H2O - H 19.03954 23.21466 -26.89144 H2O - O 21.26710 25.80337 -29.61644 H2O - H 21.22855 25.50677 -28.66222 H2O - H 22.10874 25.45370 -30.02799 H2O - O 15.84849 3.278340 -30.82528 H2O - H 16.60731 3.877340 -30.56957 H2O - H 15.18683 3.259930 -30.07570 H2O - O 20.48069 10.92488 -29.07006 H2O - H 19.83993 10.81561 -28.31013 H2O - H 21.41365 10.87166 -28.71404 H2O - O 22.64172 19.71083 -28.53998 H2O - H 23.21463 20.44141 -28.16847 H2O - H 22.33259 19.97748 -29.45285 H2O - O 24.16084 23.68434 -33.07315 H2O - H 24.40409 23.16285 -33.89100 H2O - H 24.25770 23.09177 -32.27348 H2O - O 19.23750 21.21850 -37.84048 H2O - H 18.51906 21.29099 -37.14869 H2O - H 19.10501 21.94154 -38.51847 H2O - O 21.76485 22.23335 -37.26531 H2O - H 21.95456 22.27473 -38.24628 H2O - H 20.85673 21.83712 -37.12997 H2O - O 17.39603 25.10251 -24.52547 H2O - H 17.64044 26.06911 -24.44824 H2O - H 18.05431 24.65169 -25.12832 H2O - O 16.55988 9.128100 -30.86587 H2O - H 16.79815 8.156970 -30.85470 H2O - H 16.80135 9.508060 -31.75880 H2O - O 25.30135 6.357970 -28.68012 H2O - H 24.39164 6.527040 -29.05939 H2O - H 25.83346 5.831810 -29.34346 H2O - O 16.52560 19.53863 -31.30438 H2O - H 16.92017 18.63426 -31.14182 H2O - H 16.13486 19.55816 -32.22467 H2O - O 22.09908 21.41297 -31.07731 H2O - H 23.05831 21.59315 -31.29508 H2O - H 21.52348 21.89486 -31.73797 H2O - O 17.55907 16.59948 -37.85860 H2O - H 17.38973 17.56557 -38.05354 H2O - H 16.93596 16.30364 -37.13458 H2O - O 27.75249 22.28184 -34.01535 H2O - H 28.35246 21.53290 -34.29665 H2O - H 28.01112 22.57217 -33.09404 H2O - O 17.82291 21.12486 -35.45993 H2O - H 18.07999 21.67674 -34.66663 H2O - H 16.85817 20.87461 -35.37839 H2O - O 19.27592 24.41645 -36.73210 H2O - H 18.76864 24.73742 -35.93232 H2O - H 20.25495 24.47998 -36.53852 H2O - O 17.61823 10.77207 -33.16530 H2O - H 16.68270 10.87563 -32.82756 H2O - H 18.00861 11.68059 -33.31425 H2O - O 16.30169 9.581150 -35.92217 H2O - H 16.62641 8.903210 -36.58168 H2O - H 16.50620 9.255290 -34.99913 H2O - O 19.55972 16.15879 -39.94855 H2O - H 18.87636 16.37833 -39.25226 H2O - H 19.73440 15.17437 -39.92836 H2O - O 23.34713 16.61187 -38.71601 H2O - H 23.53693 15.64776 -38.53034 H2O - H 22.96045 17.02766 -37.89285 H2O - O 21.76617 22.26716 -39.95860 H2O - H 20.86062 22.68436 -40.03562 H2O - H 21.82499 21.50531 -40.60367 H2O - O 20.08855 21.70411 -33.46605 H2O - H 19.69574 21.29524 -32.64232 H2O - H 20.67117 21.02647 -33.91479 H2O - O 19.49902 27.45942 -40.76800 H2O - H 19.31215 28.17347 -40.09330 H2O - H 18.65037 26.96510 -40.95630 H2O - O 19.16958 0.8288200 -35.37503 H2O - H 19.12881 1.101810 -34.41388 H2O - H 19.07768 -0.1653700 -35.43098 H2O - O 18.40289 4.527990 -38.44938 H2O - H 17.52360 4.366610 -38.89749 H2O - H 18.64124 3.720950 -37.90912 H2O - O 20.23140 8.919420 -36.55220 H2O - H 19.60633 8.906600 -35.77173 H2O - H 20.33361 7.986520 -36.89752 H2O - O 20.22172 13.35400 -38.88707 H2O - H 20.70444 12.60651 -38.43074 H2O - H 19.91004 14.00518 -38.19510 H2O - O 19.19662 6.530670 -40.93972 H2O - H 19.39993 6.060390 -41.79850 H2O - H 18.20521 6.629820 -40.85444 H2O - O 20.38708 18.68906 -40.46658 H2O - H 20.35832 17.69156 -40.40205 H2O - H 20.49991 19.06748 -39.54784 H2O - O 23.75652 1.769920 -40.41340 H2O - H 23.09123 1.108280 -40.06754 H2O - H 23.61469 2.642600 -39.94614 H2O - O 17.46188 11.20876 -22.46628 H2O - H 17.24855 11.50306 -23.39788 H2O - H 18.09502 11.86662 -22.05842 H2O - O 16.95876 7.339980 -23.73477 H2O - H 17.08542 7.984180 -22.98047 H2O - H 16.10342 7.558960 -24.20430 H2O - O 16.70336 16.18789 -27.40901 H2O - H 15.74462 16.34814 -27.17419 H2O - H 16.74237 15.61056 -28.22459 H2O - O 21.05694 23.15132 -24.63770 H2O - H 20.26482 23.20599 -25.24561 H2O - H 21.59845 22.34836 -24.88677 H2O - O 19.54846 1.363900 -22.05149 H2O - H 19.12099 2.184980 -22.42977 H2O - H 20.43211 1.226320 -22.49895 H2O - O 16.26528 14.97864 -29.74221 H2O - H 15.51644 15.63147 -29.85642 H2O - H 15.87878 14.07640 -29.55096 H2O - O 22.04832 20.06437 -34.98450 H2O - H 22.26251 20.33130 -35.92411 H2O - H 22.90364 19.96064 -34.47690 H2O - O 18.43892 21.91704 -28.20761 H2O - H 18.21598 21.00379 -27.86663 H2O - H 17.61058 22.32979 -28.58641 H2O - O 23.65876 25.86060 -25.49022 H2O - H 23.50010 26.65991 -26.06982 H2O - H 24.22340 26.13498 -24.71182 H2O - O 17.44533 0.9432500 -26.10769 H2O - H 18.00498 0.1226400 -26.22341 H2O - H 16.48480 0.6985200 -26.23993 H2O - O 18.51042 8.469310 -34.28608 H2O - H 18.33712 7.692850 -33.68021 H2O - H 18.28509 9.313330 -33.79941 H2O - O 19.87377 3.769910 -25.34827 H2O - H 19.73834 2.779400 -25.32474 H2O - H 20.80614 3.974030 -25.04990 H2O - O 16.48741 14.61685 -25.36891 H2O - H 16.55673 15.16136 -26.20479 H2O - H 15.53143 14.59768 -25.07613 H2O - O 22.06658 20.95694 -25.43833 H2O - H 22.00843 20.15948 -24.83777 H2O - H 22.48843 20.67927 -26.30143 H2O - O 24.26739 24.03141 -27.85671 H2O - H 23.87061 24.28271 -28.73955 H2O - H 24.17084 24.80408 -27.22929 H2O - O 16.85601 23.85401 -29.35195 H2O - H 17.39405 24.37647 -30.01342 H2O - H 16.20935 24.47157 -28.90422 H2O - O 17.37605 6.520510 -32.98657 H2O - H 16.66695 7.221430 -33.06324 H2O - H 17.18251 5.794000 -33.64591 H2O - O 20.32055 13.60423 -30.31299 H2O - H 20.41678 12.73863 -29.82159 H2O - H 20.46583 14.35653 -29.67039 H2O - O 20.90390 8.491910 -23.79937 H2O - H 20.35941 8.024050 -24.49553 H2O - H 20.36945 9.252520 -23.43081 H2O - O 17.65655 17.13941 -30.89733 H2O - H 18.14933 17.01592 -31.75867 H2O - H 17.31269 16.25090 -30.59349 H2O - O 24.23802 19.99692 -33.35954 H2O - H 24.89064 19.43630 -32.84986 H2O - H 24.70851 20.81314 -33.69484 H2O - O 24.99496 21.94812 -31.19207 H2O - H 25.47636 22.52428 -30.53155 H2O - H 25.53450 21.12121 -31.35062 H2O - O 21.10361 19.15603 -37.70845 H2O - H 22.08669 19.33876 -37.72084 H2O - H 20.61824 19.99058 -37.96910 H2O - O 23.54844 24.73372 -30.45624 H2O - H 23.57862 24.29635 -31.35501 H2O - H 24.08644 25.57598 -30.49041 H2O - O 24.26450 23.48386 -37.12679 H2O - H 24.41188 23.94723 -38.00061 H2O - H 23.37520 23.02718 -37.15110 H2O - O 26.31868 8.678470 -27.54674 H2O - H 26.05553 9.554360 -27.95118 H2O - H 25.74958 7.957740 -27.94257 H2O - O 25.48873 4.450470 -30.77843 H2O - H 26.41877 4.596450 -31.11565 H2O - H 24.85410 4.969900 -31.35065 H2O - O 18.66346 14.20004 -32.75705 H2O - H 19.05601 15.07751 -33.03264 H2O - H 19.03117 13.95059 -31.86119 H2O - O 22.73189 14.19121 -34.38160 H2O - H 22.75276 14.41955 -33.40824 H2O - H 22.25516 14.92031 -34.87265 H2O - O 23.82116 13.66657 -37.71675 H2O - H 23.71720 12.88894 -38.33682 H2O - H 23.52739 13.38968 -36.80186 H2O - O 24.97171 22.09712 -34.95733 H2O - H 24.70650 22.43078 -35.86195 H2O - H 25.96754 22.14151 -34.87759 H2O - O 20.19915 24.29686 -33.27153 H2O - H 20.99167 24.62785 -33.78375 H2O - H 20.14440 23.30330 -33.37075 H2O - O 25.51431 21.19728 -39.20436 H2O - H 26.44779 20.87290 -39.05136 H2O - H 25.45880 22.15750 -38.93068 H2O - O 21.66613 26.81261 -39.22503 H2O - H 21.12711 27.20041 -38.47732 H2O - H 21.12707 26.85629 -40.06617 H2O - O 21.75838 4.650630 -36.22321 H2O - H 22.04683 3.695250 -36.15970 H2O - H 22.54489 5.206670 -36.49194 H2O - O 20.06337 1.397590 -37.81106 H2O - H 19.83898 1.271250 -36.84478 H2O - H 20.95326 1.848820 -37.87806 H2O - O 19.84406 9.238520 -31.26839 H2O - H 19.92132 9.765000 -30.42172 H2O - H 19.79060 9.874240 -32.03846 H2O - O 18.01529 11.71199 -37.14244 H2O - H 18.52493 12.06774 -36.35904 H2O - H 17.36713 11.02297 -36.81819 H2O - O 25.18839 18.59257 -40.29916 H2O - H 24.49131 17.87792 -40.24117 H2O - H 24.85255 19.40816 -39.82796 H2O - O 15.78188 24.20858 -39.49801 H2O - H 16.44116 23.77024 -40.10892 H2O - H 14.86921 23.85514 -39.70320 H2O - O 17.13095 26.64175 -39.68563 H2O - H 17.47288 26.56547 -38.74900 H2O - H 16.55442 25.84884 -39.88292 H2O - O 26.03044 11.98126 -39.96011 H2O - H 27.02366 11.90245 -40.04561 H2O - H 25.64818 12.21279 -40.85468 H2O - O 17.03112 6.731220 -36.70020 H2O - H 17.64981 7.345830 -37.18956 H2O - H 17.46999 5.837060 -36.61152 H2O - O 24.27213 10.89104 -38.18151 H2O - H 24.79194 11.31109 -38.92540 H2O - H 24.91050 10.59169 -37.47237 H2O - O 28.50618 10.46153 -40.10492 H2O - H 29.50386 10.41831 -40.05234 H2O - H 28.16708 9.602980 -40.48951 H2O - O 24.78208 6.387060 -40.43929 H2O - H 24.08943 5.667820 -40.38504 H2O - H 24.32177 7.271350 -40.51768 H2O - O 20.86819 9.112930 -40.19010 H2O - H 20.46305 8.301500 -40.61135 H2O - H 20.21348 9.866520 -40.24898 H2O - O 18.86112 11.18875 -39.89867 H2O - H 18.46373 11.13217 -38.98277 H2O - H 19.13278 12.13517 -40.07329 H2O - O 22.45303 15.67165 -41.35107 H2O - H 21.56557 15.93801 -41.72720 H2O - H 22.54682 16.06741 -40.43752 H2O - O 18.47671 23.02283 -22.95475 H2O - H 19.42974 23.10485 -23.24630 H2O - H 18.01268 23.89223 -23.12453 H2O - O 17.91047 15.81862 -23.57774 H2O - H 17.44426 15.37824 -24.34502 H2O - H 18.33445 16.66432 -23.90183 H2O - O 18.38060 18.52426 -24.86792 H2O - H 17.41993 18.60156 -24.60120 H2O - H 18.86903 19.33660 -24.54927 H2O - O 22.50984 4.495540 -24.75366 H2O - H 23.05402 5.279900 -25.05142 H2O - H 23.10379 3.861800 -24.25808 H2O - O 22.45085 6.837000 -22.50744 H2O - H 21.64556 7.361560 -22.78377 H2O - H 22.30747 5.877140 -22.74849 H2O - O 21.22924 18.72652 -23.77401 H2O - H 20.72175 18.79379 -22.91498 H2O - H 20.97581 17.87400 -24.23115 H2O - O 24.92763 19.65935 -25.55759 H2O - H 24.40954 20.28098 -26.14509 H2O - H 25.82083 20.06668 -25.36715 H2O - O 22.92449 24.64700 -22.91818 H2O - H 22.38045 23.84141 -22.68356 H2O - H 22.63791 24.97765 -23.81738 H2O - O 23.65524 0.9360100 -26.51289 H2O - H 22.80837 1.021810 -27.03773 H2O - H 24.04711 1.846930 -26.38384 H2O - O 18.73640 8.005340 -25.67762 H2O - H 17.94409 7.901740 -25.07636 H2O - H 18.96756 7.111420 -26.06164 H2O - O 18.98239 13.64392 -22.18139 H2O - H 19.93437 13.75885 -22.46513 H2O - H 18.47705 14.47694 -22.40660 H2O - O 19.70554 15.84649 -27.03692 H2O - H 18.70792 15.88538 -26.97998 H2O - H 20.04176 16.72036 -27.38808 H2O - O 24.36910 17.77404 -29.67082 H2O - H 23.92498 16.87958 -29.72286 H2O - H 23.83693 18.36220 -29.06184 H2O - O 24.98709 26.89690 -30.41464 H2O - H 25.95767 27.12331 -30.49654 H2O - H 24.48985 27.33866 -31.16136 H2O - O 18.92063 5.394030 -27.32706 H2O - H 19.34776 4.894010 -26.57371 H2O - H 19.32810 5.088390 -28.18762 H2O - O 20.54728 4.831060 -29.47889 H2O - H 21.23652 4.615910 -28.78705 H2O - H 20.91300 5.533620 -30.08936 H2O - O 22.32281 4.347860 -27.61963 H2O - H 22.33506 4.214550 -26.62863 H2O - H 23.23872 4.169630 -27.97928 H2O - O 16.80651 6.755420 -29.35462 H2O - H 16.98586 5.851650 -29.74324 H2O - H 17.67017 7.255630 -29.29221 H2O - O 21.40666 17.06288 -31.17550 H2O - H 21.95028 16.34338 -30.74330 H2O - H 21.06514 17.67830 -30.46513 H2O - O 24.05681 21.52150 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23.44691 -30.80685 H2O - H 28.86343 22.07740 -31.28488 H2O - O 23.76002 26.91078 -36.38456 H2O - H 24.28227 26.77017 -35.54344 H2O - H 24.32151 26.62875 -37.16249 H2O - O 23.86222 24.72108 -39.51617 H2O - H 23.21313 25.48059 -39.47350 H2O - H 23.46901 23.99341 -40.07821 H2O - O 24.10802 1.328800 -32.16999 H2O - H 23.44434 2.032750 -31.91700 H2O - H 24.60777 1.634590 -32.98038 H2O - O 25.76226 2.002660 -34.28973 H2O - H 25.43065 2.714640 -34.90870 H2O - H 26.69554 1.757620 -34.55229 H2O - O 21.60826 2.778060 -30.95258 H2O - H 20.84351 2.141240 -30.85453 H2O - H 21.30644 3.688700 -30.67036 H2O - O 24.77076 11.14576 -31.15866 H2O - H 23.81921 11.21250 -31.45885 H2O - H 24.80808 11.30154 -30.17157 H2O - O 27.04714 7.326760 -33.88387 H2O - H 27.41889 6.701810 -33.19740 H2O - H 26.26069 7.803980 -33.49177 H2O - O 18.97575 12.91222 -35.00340 H2O - H 19.10358 13.56721 -35.74815 H2O - H 18.81360 13.41711 -34.15559 H2O - O 21.82577 24.90409 -35.66226 H2O - H 22.54971 25.57097 -35.83883 H2O - H 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H2O - H 22.61608 7.294810 -34.42437 H2O - O 29.45015 9.021870 -30.40031 H2O - H 28.98081 9.855620 -30.10948 H2O - H 29.10336 8.253500 -29.86240 H2O - O 21.19079 12.28797 -25.70341 H2O - H 21.85667 11.55126 -25.58567 H2O - H 20.35210 11.90443 -26.09006 H2O - O 26.00660 13.30503 -27.10753 H2O - H 25.19482 13.46899 -26.54706 H2O - H 26.51737 14.16064 -27.19153 H2O - O 25.45901 16.40772 -33.09427 H2O - H 24.57998 16.84530 -33.28355 H2O - H 25.73956 15.88776 -33.90107 H2O - O 26.39293 20.48694 -28.50780 H2O - H 26.70431 19.53945 -28.43493 H2O - H 26.76102 20.88243 -29.34929 H2O - O 29.01523 2.829200 -29.36777 H2O - H 28.70650 2.155150 -28.69668 H2O - H 28.54595 2.658440 -30.23415 H2O - O 25.08050 8.820480 -33.00588 H2O - H 24.43195 8.988170 -33.74835 H2O - H 25.30373 9.692830 -32.57093 H2O - O 28.68694 11.87074 -33.99266 H2O - H 29.05176 12.67547 -34.46098 H2O - H 29.42400 11.44045 -33.47152 H2O - O 25.75179 17.82269 -36.42196 H2O - H 26.24222 17.55787 -37.25223 H2O - H 25.98700 17.18162 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13.67759 -40.46056 H2O - H 28.53859 12.77094 -40.88194 H2O - H 29.25035 14.23192 -40.92440 H2O - O 29.01976 26.07720 -38.67235 H2O - H 28.56162 26.94662 -38.48737 H2O - H 29.90289 26.26438 -39.10253 H2O - O 23.49128 8.792680 -40.19954 H2O - H 22.50278 8.943950 -40.20005 H2O - H 23.91617 9.446430 -39.57338 H2O - O 28.35305 23.80264 -39.78672 H2O - H 27.81633 24.15772 -40.55213 H2O - H 28.61366 24.56585 -39.19546 H2O - O 26.11925 2.521170 -41.33370 H2O - H 25.22462 2.255450 -40.97449 H2O - H 26.66249 1.695570 -41.48628 H2O - O 27.14761 4.915960 -40.39319 H2O - H 26.87347 3.967590 -40.55269 H2O - H 26.34005 5.500950 -40.46828 H2O - O 28.27024 24.54801 -21.89150 H2O - H 27.28991 24.38673 -22.00526 H2O - H 28.77200 23.81424 -22.34957 H2O - O 27.78089 18.30893 -22.42654 H2O - H 27.00670 18.08105 -21.83602 H2O - H 27.57416 19.15685 -22.91469 H2O - O 25.75249 9.139080 -22.97657 H2O - H 25.48585 8.322020 -22.46538 H2O - H 26.23380 8.856320 -23.80626 H2O - O 26.35118 13.72065 -23.54593 H2O - H 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22.47649 -23.42996 -6.873880 H2O - H 22.67385 -23.06919 -5.962340 H2O - H 23.05244 -24.23162 -7.033920 H2O - O 17.21700 -20.96571 -8.131430 H2O - H 17.62760 -21.71687 -8.648320 H2O - H 17.16540 -20.15999 -8.721470 H2O - O 21.41991 -11.00507 -10.05656 H2O - H 21.97367 -11.72772 -9.642880 H2O - H 21.01919 -10.45005 -9.327610 H2O - O 24.24298 -6.693950 -6.457670 H2O - H 25.12193 -7.000560 -6.822960 H2O - H 24.20945 -5.695270 -6.496650 H2O - O 26.89264 -10.18463 -7.565890 H2O - H 25.91091 -10.34742 -7.664410 H2O - H 27.35105 -10.46405 -8.409560 H2O - O 25.27600 -2.278670 -13.36560 H2O - H 25.69568 -2.899380 -14.02785 H2O - H 24.88164 -2.819860 -12.62290 H2O - O 18.09187 -23.06521 -9.947460 H2O - H 19.02181 -23.42335 -9.864120 H2O - H 18.08167 -22.35889 -10.65528 H2O - O 16.62140 -24.33939 -6.028560 H2O - H 17.21875 -25.12868 -5.886450 H2O - H 17.16546 -23.50482 -5.942040 H2O - O 22.87170 -17.82090 -7.278240 H2O - H 22.92052 -18.78245 -7.548530 H2O - H 22.46556 -17.76360 -6.366220 H2O - O 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21.83132 -11.27816 -15.02979 H2O - H 21.76980 -10.53443 -15.69543 H2O - H 22.12745 -10.90061 -14.15243 H2O - O 23.97039 -8.426500 -16.26271 H2O - H 24.58208 -9.011570 -15.73024 H2O - H 24.51866 -7.880100 -16.89583 H2O - O 29.14970 -7.434450 -14.74612 H2O - H 30.09949 -7.481700 -15.05544 H2O - H 28.55004 -7.447550 -15.54627 H2O - O 28.40018 -24.34441 -16.93719 H2O - H 28.13022 -23.65164 -17.60591 H2O - H 29.05513 -23.93813 -16.30003 H2O - O 20.33864 -21.68292 -16.85976 H2O - H 20.96307 -22.24945 -16.32205 H2O - H 19.56266 -22.24413 -17.14770 H2O - O 21.48222 -16.89747 -16.22099 H2O - H 22.36349 -17.06364 -16.66341 H2O - H 20.99679 -17.76747 -16.13463 H2O - O 26.38921 -13.52219 -17.81448 H2O - H 25.55200 -14.02461 -17.59846 H2O - H 26.92392 -14.05532 -18.47012 H2O - O 18.91742 -4.592910 -18.47812 H2O - H 19.11138 -3.884350 -17.79965 H2O - H 18.95335 -4.183470 -19.38975 H2O - O 22.10978 -23.24840 -19.28086 H2O - H 21.50513 -22.67667 -18.72631 H2O - H 21.57010 -23.98367 -19.69089 H2O - O 26.76763 -26.59398 -17.69047 H2O - H 27.23348 -25.72102 -17.54584 H2O - H 26.56835 -26.69434 -18.66526 H2O - O 22.64565 -15.12819 -19.61119 H2O - H 22.53716 -14.35053 -20.23045 H2O - H 21.95638 -15.06308 -18.88962 H2O - O 21.29869 -11.75262 -3.844550 H2O - H 21.22583 -12.43060 -3.113090 H2O - H 20.68567 -12.01619 -4.589360 H2O - O 25.09101 -8.769010 -1.784990 H2O - H 25.12383 -8.840680 -2.781880 H2O - H 24.13538 -8.697870 -1.499130 H2O - O 25.44741 -2.043370 -2.300400 H2O - H 24.61225 -2.066240 -1.750870 H2O - H 26.07821 -2.738490 -1.955580 H2O - O 24.30138 -16.27814 -2.561170 H2O - H 24.79591 -16.96329 -2.026370 H2O - H 24.80749 -15.41638 -2.526170 H2O - O 24.21653 -25.27461 -2.211370 H2O - H 24.85879 -26.01954 -2.391870 H2O - H 23.58335 -25.56306 -1.493120 H2O - O 23.73198 -21.06527 -3.627920 H2O - H 23.36167 -20.69360 -2.776600 H2O - H 23.96703 -20.30598 -4.234740 H2O - O 22.57268 -18.01652 -4.283450 H2O - H 21.91804 -18.62915 -3.840580 H2O - H 23.12421 -17.57128 -3.578060 H2O - O 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-0.7498800 H2O - H 4.286410 20.61381 -1.254800 H2O - O 0.9648200 22.41233 -1.796200 H2O - H 1.479110 22.93098 -2.479210 H2O - H 1.435590 22.48378 -0.9168500 H2O - O 2.997810 15.66328 -1.019160 H2O - H 2.645350 15.83874 -1.938390 H2O - H 2.245220 15.74359 -0.3655900 H2O - O 9.241180 17.18634 -3.113800 H2O - H 8.847040 17.69878 -2.350870 H2O - H 8.567310 17.13850 -3.851110 H2O - O 2.584880 19.61813 -0.7753800 H2O - H 2.047690 18.85557 -1.135840 H2O - H 2.280150 20.46256 -1.215930 H2O - O 3.142880 26.85525 -2.298890 H2O - H 2.837330 25.94051 -2.563250 H2O - H 3.233960 26.88858 -1.303610 H2O - O 1.949800 21.15825 -5.462270 H2O - H 1.678540 20.21695 -5.663190 H2O - H 2.519210 21.49565 -6.211890 H2O - O 3.863160 25.24459 -5.576070 H2O - H 4.794980 24.88173 -5.583010 H2O - H 3.898730 26.22541 -5.767730 H2O - O 7.680240 17.23877 -6.799500 H2O - H 8.051080 17.50865 -7.688120 H2O - H 7.924770 16.28488 -6.625440 H2O - O 6.521560 21.75706 -8.419350 H2O - H 7.374490 21.47464 -7.980320 H2O - H 6.187330 21.00425 -8.986430 H2O - O 1.709430 9.270270 -7.285720 H2O - H 1.184890 9.283330 -6.434430 H2O - H 1.225370 9.815750 -7.969930 H2O - O 0.8699900 6.617760 -7.207900 H2O - H 1.380360 5.767820 -7.077030 H2O - H 1.518330 7.377400 -7.258960 H2O - O 0.6909100 9.850890 -4.719310 H2O - H 1.338550 9.122370 -4.496110 H2O - H 0.1684700 10.07935 -3.897810 H2O - O 2.143540 4.980470 -9.888630 H2O - H 1.998810 4.241240 -10.54635 H2O - H 2.134390 5.852500 -10.37800 H2O - O 4.220760 13.51988 -8.667870 H2O - H 4.866440 14.28331 -8.651840 H2O - H 3.323820 13.85129 -8.375180 H2O - O 6.192250 22.28932 -14.05336 H2O - H 5.405310 22.52222 -14.62475 H2O - H 6.733740 23.11586 -13.89969 H2O - O 8.903190 23.21390 -6.876340 H2O - H 9.632980 22.57232 -6.640190 H2O - H 9.158770 23.69748 -7.713500 H2O - O 6.508200 26.58738 -10.69150 H2O - H 5.738520 26.89511 -11.25087 H2O - H 6.189150 25.86944 -10.07282 H2O - O 7.167960 14.76727 -13.88712 H2O - H 6.228610 14.96132 -14.16991 H2O - H 7.163270 13.97242 -13.28033 H2O - O 4.551700 12.48212 -12.02795 H2O - H 4.722220 13.18183 -11.33416 H2O - H 5.427320 12.19295 -12.41482 H2O - O 7.631110 20.10209 -13.80792 H2O - H 8.330550 20.36179 -13.14209 H2O - H 7.018570 20.87957 -13.95047 H2O - O 4.767520 26.50195 -14.36002 H2O - H 4.931440 26.55272 -15.34519 H2O - H 5.255010 25.70949 -13.99347 H2O - O 8.996440 24.06052 -14.21357 H2O - H 9.759320 23.63066 -14.69651 H2O - H 9.329830 24.42145 -13.34261 H2O - O 2.326040 11.84457 -13.35684 H2O - H 3.143890 12.18998 -12.89660 H2O - H 1.586590 11.77291 -12.68745 H2O - O 7.602170 1.736810 -11.02681 H2O - H 7.060280 2.278210 -11.66964 H2O - H 7.183540 0.8333300 -10.93481 H2O - O 2.499290 18.64959 -18.69016 H2O - H 2.364950 17.65906 -18.66180 H2O - H 2.519540 18.94398 -19.64563 H2O - O 4.431530 19.58175 -13.64400 H2O - H 4.980290 18.82082 -13.29781 H2O - H 4.724010 19.79053 -14.57720 H2O - O 4.393890 21.95704 -15.94711 H2O - H 4.722740 22.43123 -16.76382 H2O - H 4.603780 20.98323 -16.03443 H2O - O 8.779260 1.160790 -17.00851 H2O - H 8.125480 1.845020 -16.68540 H2O - H 9.699300 1.550400 -16.96677 H2O - O 4.347450 1.047450 -13.22823 H2O - H 5.193710 1.366170 -13.65514 H2O - H 3.878340 0.4337900 -13.86334 H2O - O 2.448510 4.696460 -12.55083 H2O - H 1.900660 3.967440 -12.96117 H2O - H 2.944440 5.173200 -13.27662 H2O - O 1.737490 6.096550 -15.01613 H2O - H 2.291740 5.451510 -15.54219 H2O - H 2.000970 7.027480 -15.26900 H2O - O 1.848250 12.63403 -19.35980 H2O - H 2.807960 12.77534 -19.60265 H2O - H 1.375550 13.51467 -19.39184 H2O - O 6.938570 25.18786 -15.88566 H2O - H 7.260120 26.08893 -16.17668 H2O - H 7.702540 24.69176 -15.47309 H2O - O 4.026900 26.45630 -19.53097 H2O - H 4.168520 26.26064 -18.56058 H2O - H 4.828610 26.94036 -19.88161 H2O - O 5.860590 0.8943400 -19.93810 H2O - H 5.110040 1.541410 -19.80403 H2O - H 6.249870 1.037650 -20.84801 H2O - O 2.888830 3.081980 -18.81836 H2O - H 1.930390 3.358230 -18.88964 H2O - H 3.137910 3.032200 -17.85116 H2O - O 3.175910 4.007890 -15.87805 H2O - H 4.037590 3.570090 -16.13465 H2O - H 2.751000 3.476320 -15.14532 H2O - O 2.328380 10.36947 -16.03835 H2O - H 2.516640 10.47735 -15.06217 H2O - H 2.995500 9.733310 -16.42598 H2O - O 3.232290 7.375120 -18.46830 H2O - H 3.585330 7.363800 -17.53275 H2O - H 3.759610 6.727800 -19.01869 H2O - O 5.214820 14.47602 -3.414830 H2O - H 4.802090 14.89368 -2.605380 H2O - H 4.553530 14.50563 -4.164380 H2O - O 6.113800 2.779450 -0.9238300 H2O - H 6.978620 2.321120 -1.128830 H2O - H 6.308120 3.713770 -0.6250200 H2O - O 2.972700 14.01122 -5.023520 H2O - H 2.920980 13.43079 -5.836190 H2O - H 2.979880 13.42755 -4.211570 H2O - O 3.837920 10.18243 -2.857020 H2O - H 4.528740 10.39514 -2.165990 H2O - H 3.000620 10.68406 -2.639530 H2O - O 11.01397 21.54963 -6.129420 H2O - H 11.69494 22.17400 -5.746750 H2O - H 11.48844 20.79152 -6.576790 H2O - O 7.209070 0.7431200 -5.214370 H2O - H 7.236860 1.343430 -6.013650 H2O - H 7.488610 1.266490 -4.409410 H2O - O 1.851330 12.06178 -6.249880 H2O - H 1.758870 11.21306 -5.729190 H2O - H 0.9384500 12.42134 -6.443200 H2O - O 6.347480 11.79688 -6.991420 H2O - H 6.410650 12.01489 -6.017520 H2O - H 5.457080 12.09949 -7.331450 H2O - O 6.661460 18.09636 -1.821750 H2O - H 6.718390 18.12864 -2.819600 H2O - H 6.413350 19.00446 -1.484400 H2O - O 6.494800 23.88219 -5.422470 H2O - H 6.613310 23.36105 -4.577260 H2O - H 7.133620 23.53267 -6.107850 H2O - O 4.905020 20.30884 -4.149700 H2O - H 4.621770 20.38977 -3.194070 H2O - H 4.125190 20.52867 -4.735820 H2O - O 4.869840 7.481410 -9.047150 H2O - H 4.998150 8.162150 -9.768340 H2O - H 4.299480 6.740670 -9.402110 H2O - O 2.918110 4.867930 -2.486520 H2O - H 2.874280 5.681500 -1.906700 H2O - H 3.752040 4.909930 -3.036790 H2O - O 7.589720 9.515880 -7.042930 H2O - H 6.970500 10.26970 -7.262780 H2O - H 7.504670 9.303520 -6.069450 H2O - O 1.346100 15.06100 -7.972250 H2O - H 0.5627800 14.47577 -8.181810 H2O - H 1.220200 15.45234 -7.060660 H2O - O 5.343080 25.03515 -8.609400 H2O - H 4.396550 24.87619 -8.890140 H2O - H 5.817430 24.15589 -8.565900 H2O - O 1.728240 25.63415 -11.78434 H2O - H 1.494590 25.59646 -12.75593 H2O - H 0.8827000 25.64192 -11.25048 H2O - O 3.020280 4.425550 -7.344430 H2O - H 2.819520 4.627070 -8.303120 H2O - H 2.621170 3.538590 -7.112000 H2O - O 8.780030 8.818240 -10.55227 H2O - H 8.547270 7.850020 -10.46082 H2O - H 9.665820 8.978420 -10.11669 H2O - O 1.745140 16.04721 -10.76934 H2O - H 1.065440 16.77614 -10.85106 H2O - H 1.584670 15.55236 -9.915310 H2O - O 8.573220 20.14621 -7.228460 H2O - H 8.323590 19.42426 -6.583110 H2O - H 9.485300 20.48392 -6.995950 H2O - O 6.742760 22.44540 -3.136710 H2O - H 7.623400 22.04952 -3.397010 H2O - H 6.020240 21.78537 -3.342430 H2O - O 10.42483 26.79475 -5.954180 H2O - H 10.59240 27.72142 -5.617730 H2O - H 9.444270 26.60588 -5.901000 H2O - O 4.110900 7.029220 -13.29879 H2O - H 3.437400 7.260740 -12.59679 H2O - H 5.010790 6.955380 -12.86896 H2O - O 1.544040 1.275100 -11.59176 H2O - H 1.391890 1.536570 -10.63862 H2O - H 1.977860 0.3743400 -11.61264 H2O - O 6.027560 15.64274 -8.694380 H2O - H 6.017270 16.21774 -9.512470 H2O - H 6.612520 16.07268 -8.006650 H2O - O 3.366680 16.45174 -16.36419 H2O - H 4.145300 16.83606 -16.86021 H2O - H 2.957280 17.17033 -15.80204 H2O - O 3.816730 17.78515 -10.64942 H2O - H 3.399830 18.51504 -10.10771 H2O - H 3.102540 17.14225 -10.92621 H2O - O 4.929690 19.47275 -16.51245 H2O - H 5.904860 19.25132 -16.51465 H2O - H 4.471510 18.91339 -17.20324 H2O - O 0.7827600 1.981790 -4.432240 H2O - H 6.8510003E-02 2.663190 -4.592110 H2O - H 0.4505500 1.319380 -3.760780 H2O - O 7.173220 2.425000 -7.399720 H2O - H 7.707640 2.318090 -8.238150 H2O - H 6.618390 3.253500 -7.475650 H2O - O 4.141680 7.985280 -15.76739 H2O - H 3.945730 7.647050 -14.84696 H2O - H 5.132260 7.989310 -15.90425 H2O - O 6.172340 18.97464 -20.02949 H2O - H 5.961320 19.94668 -19.92654 H2O - H 6.002560 18.70757 -20.97809 H2O - O 6.728940 23.60459 -18.38317 H2O - H 7.595420 23.34073 -18.80694 H2O - H 6.922620 24.08522 -17.52790 H2O - O 10.68484 20.16677 -16.04134 H2O - H 10.98339 20.45661 -15.13202 H2O - H 11.22614 19.37335 -16.31967 H2O - O 6.302540 24.67766 -12.54469 H2O - H 6.900270 23.94071 -12.22906 H2O - H 6.427720 25.47069 -11.94852 H2O - O 6.770480 3.249250 -18.53832 H2O - H 7.724630 3.450180 -18.76019 H2O - H 6.447730 2.518280 -19.13958 H2O - O 9.426290 3.651890 -19.88800 H2O - H 9.832660 3.380640 -20.76052 H2O - H 8.966930 4.532110 -20.00719 H2O - O 5.344420 2.662230 -16.29873 H2O - H 5.949800 1.952570 -15.93830 H2O - H 5.688470 2.955660 -17.19065 H2O - O 5.886420 12.27582 -15.41788 H2O - H 5.210450 12.89064 -15.01161 H2O - H 6.249380 11.67914 -14.70217 H2O - O 8.867300 18.29099 -20.34051 H2O - H 7.969530 18.54262 -19.97897 H2O - H 8.742820 17.83727 -21.22291 H2O - O 5.449670 21.62695 -19.60541 H2O - H 4.457130 21.68087 -19.49606 H2O - H 5.876680 22.29912 -19.00056 H2O - O 11.54028 21.58326 -13.95903 H2O - H 10.80181 21.41755 -13.30542 H2O - H 11.72265 22.56581 -13.99565 H2O - O 9.227690 22.68897 -19.76789 H2O - H 9.481830 23.49951 -19.24021 H2O - H 9.541460 21.87536 -19.27842 H2O - O 6.574620 5.504030 -15.39187 H2O - H 6.147390 4.599960 -15.37961 H2O - H 7.428470 5.449050 -15.90948 H2O - O 5.520220 10.70464 -17.66791 H2O - H 5.514490 11.24534 -18.50911 H2O - H 5.543730 11.32728 -16.88575 H2O - O 4.039080 5.278470 -19.82624 H2O - H 3.852560 5.376830 -20.80376 H2O - H 3.713050 4.382260 -19.52538 H2O - O 5.239160 12.20349 -1.366670 H2O - H 6.209660 12.03349 -1.195660 H2O - H 5.147110 12.70132 -2.229040 H2O - O 6.909590 12.88965 -4.749750 H2O - H 7.899140 12.94582 -4.616950 H2O - H 6.462990 13.50946 -4.104470 H2O - O 10.05904 19.65452 -1.292170 H2O - H 9.635790 20.33059 -0.6890200 H2O - H 9.787770 19.85005 -2.234610 H2O - O 7.702260 5.091690 -1.933470 H2O - H 7.057800 5.698870 -1.468720 H2O - H 8.291570 5.641160 -2.525760 H2O - O 8.016960 7.540340 -3.254490 H2O - H 8.243640 8.510320 -3.342520 H2O - H 7.467400 7.265780 -4.043540 H2O - O 5.385460 9.524140 -4.752760 H2O - H 4.807690 8.971800 -5.353680 H2O - H 4.837350 9.834370 -3.976010 H2O - O 1.680060 18.30675 -6.852410 H2O - H 1.785670 18.71462 -7.759320 H2O - H 2.479470 17.73727 -6.661000 H2O - O 3.530210 2.307670 -3.635240 H2O - H 2.862040 1.668770 -4.016490 H2O - H 3.048500 2.977030 -3.069630 H2O - O 6.290530 6.594640 -5.227900 H2O - H 5.772180 7.295710 -5.717600 H2O - H 5.679700 6.134680 -4.583440 H2O - O 8.676640 14.81934 -7.306590 H2O - H 8.510930 13.83738 -7.215560 H2O - H 9.126930 14.98943 -8.183120 H2O - O 6.982550 18.57706 -4.498250 H2O - H 7.067580 18.11736 -5.382250 H2O - H 6.144650 19.12288 -4.499070 H2O - O 8.886450 20.88409 -3.740370 H2O - H 9.521060 21.28433 -4.401490 H2O - H 8.366850 20.15882 -4.192030 H2O - O 9.425680 24.66635 -9.162350 H2O - H 8.995650 25.47491 -8.760720 H2O - H 10.39898 24.85290 -9.296090 H2O - O 7.640220 26.68444 -7.931710 H2O - H 6.882480 26.04568 -7.798210 H2O - H 7.378790 27.57538 -7.560380 H2O - O 7.113740 1.533810 -14.06385 H2O - H 7.894000 2.055390 -13.71868 H2O - H 7.449660 0.6844700 -14.47101 H2O - O 2.468550 7.815220 -10.91391 H2O - H 1.476280 7.840640 -11.03542 H2O - H 2.700900 8.292240 -10.06628 H2O - O 6.160730 16.76167 -11.25932 H2O - H 5.185490 16.96656 -11.17605 H2O - H 6.379550 16.62723 -12.22578 H2O - O 9.736580 11.67870 -6.561810 H2O - H 9.095470 10.91200 -6.527660 H2O - H 9.656330 12.20280 -5.713940 H2O - O 15.17576 25.63258 -6.781090 H2O - H 14.51998 26.27129 -7.183580 H2O - H 14.89263 25.42928 -5.843800 H2O - O 12.90439 26.74351 -11.70953 H2O - H 12.35987 26.68391 -12.54616 H2O - H 13.81692 27.07923 -11.94317 H2O - O 9.613330 2.551210 -13.82876 H2O - H 10.50772 2.683000 -14.25621 H2O - H 9.531290 3.179150 -13.05483 H2O - O 11.56779 2.890740 -16.40764 H2O - H 11.98793 2.009070 -16.62242 H2O - H 12.23227 3.615930 -16.58812 H2O - O 10.88058 3.043570 -4.066150 H2O - H 10.91684 3.866220 -4.633550 H2O - H 11.68485 2.482440 -4.261800 H2O - O 5.906110 9.315670 -10.75871 H2O - H 6.860170 9.025260 -10.68498 H2O - H 5.830530 10.25741 -10.43097 H2O - O 10.78253 16.06581 -16.93683 H2O - H 11.39706 16.85470 -16.93583 H2O - H 10.58859 15.80824 -15.99024 H2O - O 12.14864 14.11330 -18.86883 H2O - H 13.11298 14.00014 -18.62955 H2O - H 11.82927 14.99045 -18.51021 H2O - O 11.10328 15.71215 -12.04019 H2O - H 11.55329 16.60304 -11.97846 H2O - H 10.82615 15.42775 -11.12242 H2O - O 8.267380 16.40837 -18.09216 H2O - H 8.535020 16.66581 -19.02065 H2O - H 9.047430 15.97429 -17.64149 H2O - O 11.18930 27.14012 -13.93860 H2O - H 11.72177 27.20528 -14.78254 H2O - H 10.43794 27.79867 -13.98095 H2O - O 9.648580 5.531660 -15.77048 H2O - H 10.11743 6.391440 -15.56810 H2O - H 10.33027 4.846430 -16.02692 H2O - O 5.830250 4.984100 -7.873360 H2O - H 6.105070 5.669960 -7.199510 H2O - H 4.843380 4.839750 -7.800970 H2O - O 10.86579 9.186960 -16.86128 H2O - H 10.42113 10.05585 -17.07877 H2O - H 11.85097 9.286190 -17.00119 H2O - O 11.54515 10.74115 -13.76244 H2O - H 12.27970 10.59916 -14.42597 H2O - H 10.93715 11.45766 -14.10442 H2O - O 2.871350 22.17229 -19.59105 H2O - H 2.172070 21.63867 -20.06671 H2O - H 2.421270 22.78744 -18.94372 H2O - O 5.451290 17.16012 -18.12918 H2O - H 5.616880 17.79219 -18.88620 H2O - H 6.301130 16.67463 -17.92405 H2O - O 12.05883 22.56370 -17.25466 H2O - H 11.43939 21.89575 -16.84218 H2O - H 11.60036 23.45192 -17.28407 H2O - O 14.59968 6.513670 -16.03360 H2O - H 13.93763 6.927610 -15.40882 H2O - H 15.52007 6.786550 -15.75358 H2O - O 6.754120 8.822880 -16.26524 H2O - H 6.285830 9.500330 -16.83248 H2O - H 7.407530 8.323620 -16.83427 H2O - O 4.482830 14.67229 -14.78229 H2O - H 3.751260 14.31283 -14.20299 H2O - H 4.101510 15.37555 -15.38232 H2O - O 7.663990 13.49504 -17.74731 H2O - H 7.503950 14.47873 -17.82948 H2O - H 7.377910 13.19783 -16.83637 H2O - O 10.33350 20.33614 -18.79274 H2O - H 9.755490 19.56694 -19.06521 H2O - H 10.35230 20.38616 -17.79416 H2O - O 6.616630 17.58155 -13.70290 H2O - H 7.113230 16.86255 -14.18914 H2O - H 7.168460 18.41546 -13.71135 H2O - O 12.38710 20.50278 -20.62888 H2O - H 11.69126 20.38420 -21.33722 H2O - H 11.93464 20.54840 -19.73826 H2O - O 9.947780 24.54995 -17.75337 H2O - H 10.84684 24.97754 -17.84748 H2O - H 9.248230 25.20761 -18.03286 H2O - O 11.96630 4.337900 -19.36625 H2O - H 11.10501 3.877150 -19.58049 H2O - H 12.60727 3.665350 -18.99634 H2O - O 8.297400 9.687420 -19.49862 H2O - H 7.306720 9.771630 -19.39152 H2O - H 8.585470 10.24734 -20.27548 H2O - O 9.717020 11.41269 -17.60626 H2O - H 10.23832 11.81750 -16.85501 H2O - H 9.008040 12.05830 -17.89004 H2O - O 13.68756 23.37616 -19.80656 H2O - H 13.23540 22.48963 -19.70860 H2O - H 13.27755 23.86260 -20.57809 H2O - O 14.33470 3.034070 -18.70336 H2O - H 14.39786 2.123820 -19.11258 H2O - H 14.91176 3.662000 -19.22557 H2O - O 11.99575 11.44133 -19.57472 H2O - H 12.18055 12.41197 -19.42074 H2O - H 11.07644 11.23230 -19.24130 H2O - O 5.209840 4.483380 -3.747570 H2O - H 4.866470 3.564530 -3.942020 H2O - H 6.124010 4.407320 -3.349430 H2O - O 3.780660 16.35143 -6.661320 H2O - H 3.784310 15.49183 -6.150350 H2O - H 4.586870 16.37745 -7.252370 H2O - O 10.21217 14.81201 -2.166990 H2O - H 10.43699 15.06242 -1.225320 H2O - H 9.777190 15.59448 -2.612560 H2O - O 11.64953 23.90008 -1.828860 H2O - H 11.36387 23.78678 -2.780470 H2O - H 12.64423 23.81009 -1.778960 H2O - O 8.259630 2.829700 -3.473810 H2O - H 8.013900 3.647710 -2.953730 H2O - H 9.157780 2.971230 -3.890110 H2O - O 7.982220 4.801960 -5.996200 H2O - H 7.529310 3.917140 -5.886740 H2O - H 7.337920 5.525630 -5.748830 H2O - O 11.53117 18.30955 -5.047760 H2O - H 11.68417 18.54452 -4.087870 H2O - H 11.34766 17.32871 -5.113270 H2O - O 9.942200 19.51708 -9.738340 H2O - H 9.714580 19.83909 -8.819370 H2O - H 9.472980 18.64894 -9.900130 H2O - O 7.966500 25.61426 -4.229200 H2O - H 7.639690 25.07279 -5.003800 H2O - H 7.371080 26.41013 -4.119360 H2O - O 3.559520 7.604070 -1.410910 H2O - H 3.490990 8.088790 -0.5389300 H2O - H 3.783840 8.263470 -2.128460 H2O - O 10.01593 8.217230 -7.424900 H2O - H 9.141250 8.685100 -7.298250 H2O - H 9.838380 7.259090 -7.649500 H2O - O 9.567870 12.02743 -10.04392 H2O - H 8.664680 11.61943 -9.910520 H2O - H 10.26426 11.33348 -9.860950 H2O - O 8.502310 16.87388 -9.676620 H2O - H 8.898620 15.95876 -9.750720 H2O - H 7.855580 17.00589 -10.42783 H2O - O 10.56074 24.27319 -4.059600 H2O - H 9.742330 24.69447 -3.668790 H2O - H 10.49936 24.31602 -5.056790 H2O - O 12.77782 26.53493 -7.654990 H2O - H 11.98939 26.46502 -7.043850 H2O - H 12.60996 25.96909 -8.462240 H2O - O 2.660590 1.767580 -6.580250 H2O - H 3.471970 1.757090 -5.995820 H2O - H 1.857070 1.943430 -6.011540 H2O - O 9.711420 2.277250 -9.335580 H2O - H 9.953270 1.453550 -8.822710 H2O - H 8.923570 2.074160 -9.916990 H2O - O 12.25677 3.307390 -7.156410 H2O - H 11.81168 3.811100 -6.416030 H2O - H 11.62829 3.254590 -7.932450 H2O - O 9.529690 8.716510 -14.27311 H2O - H 10.22770 9.396360 -14.04819 H2O - H 9.216050 8.875430 -15.20926 H2O - O 12.66256 20.20867 -10.09036 H2O - H 11.79170 19.90057 -9.707370 H2O - H 13.40132 19.92215 -9.480330 H2O - O 7.842450 22.81344 -10.71273 H2O - H 7.389020 22.35158 -9.950440 H2O - H 8.362390 23.58918 -10.35511 H2O - O 11.67508 24.32229 -13.66219 H2O - H 11.52755 25.31135 -13.66254 H2O - H 12.60135 24.13534 -13.98941 H2O - O 11.18632 5.365390 -5.433690 H2O - H 10.53445 5.758620 -6.082100 H2O - H 11.43454 6.064740 -4.763390 H2O - O 11.16277 6.685210 -12.42766 H2O - H 10.66556 5.826720 -12.30205 H2O - H 10.50405 7.437100 -12.45529 H2O - O 7.656770 6.304630 -10.75326 H2O - H 7.024050 6.654860 -11.44391 H2O - H 7.130370 5.839830 -10.04131 H2O - O 9.855250 15.21461 -14.46874 H2O - H 10.29252 15.50670 -13.61817 H2O - H 8.893720 15.01232 -14.28287 H2O - O 13.40490 20.08094 -12.65910 H2O - H 12.76534 20.64226 -13.18435 H2O - H 13.09290 20.04105 -11.70986 H2O - O 12.01549 25.02552 -9.722800 H2O - H 12.29550 25.73407 -10.37053 H2O - H 12.26149 24.13177 -10.09788 H2O - O 9.776120 21.20815 -12.06952 H2O - H 9.193530 21.93984 -11.71564 H2O - H 10.02406 20.60111 -11.31453 H2O - O 16.71448 26.52051 -15.83032 H2O - H 17.57795 26.98856 -15.64231 H2O - H 16.51772 25.89386 -15.07627 H2O - O 14.26346 2.985350 -13.37633 H2O - H 13.40157 2.767120 -12.91859 H2O - H 14.06522 3.281300 -14.31073 H2O - O 14.18441 3.887710 -16.15254 H2O - H 14.31300 4.846320 -15.89849 H2O - H 14.19639 3.815090 -17.14983 H2O - O 9.552660 4.527460 -11.79722 H2O - H 9.980800 3.997070 -11.06552 H2O - H 8.908710 5.175250 -11.39016 H2O - O 13.42588 6.224340 -9.452990 H2O - H 13.61239 5.817020 -10.34703 H2O - H 13.57723 5.532700 -8.746780 H2O - O 7.440880 11.91796 -12.83845 H2O - H 6.973680 11.03770 -12.92134 H2O - H 8.185860 11.82550 -12.17781 H2O - O 7.779770 19.10351 -16.65529 H2O - H 8.126790 18.25356 -17.05174 H2O - H 8.522310 19.55338 -16.15905 H2O - O 14.45322 21.63910 -16.89340 H2O - H 13.50776 21.87707 -17.11585 H2O - H 14.94125 22.47183 -16.63187 H2O - O 12.33849 25.49475 -18.31383 H2O - H 12.73317 24.66389 -18.70613 H2O - H 12.98556 26.24716 -18.43704 H2O - O 8.938450 26.95377 -18.83578 H2O - H 9.847170 26.87062 -19.24483 H2O - H 8.293930 27.24778 -19.54158 H2O - O 8.648260 7.623970 -17.65701 H2O - H 9.486990 7.655380 -17.11336 H2O - H 8.677250 8.358110 -18.33539 H2O - O 13.94764 6.079880 -18.84957 H2O - H 13.83457 6.615470 -18.01270 H2O - H 13.08232 5.624590 -19.05920 H2O - O 14.23996 24.62781 -14.52189 H2O - H 15.06123 24.41038 -15.04938 H2O - H 14.51435 24.91960 -13.60561 H2O - O 11.26259 8.830610 -4.528720 H2O - H 10.95696 8.893160 -5.478810 H2O - H 10.80511 9.542860 -3.996350 H2O - O 10.62477 26.47677 -0.8714200 H2O - H 10.89727 26.32155 7.8129999E-02 H2O - H 10.39456 25.59715 -1.287660 H2O - O 10.64956 2.664340 -1.168780 H2O - H 10.65576 1.723950 -1.508820 H2O - H 11.10736 3.250790 -1.836980 H2O - O 8.138620 10.21540 -4.136970 H2O - H 8.215260 11.11861 -3.714660 H2O - H 7.170630 9.974300 -4.206760 H2O - O 12.52243 18.98280 -2.730000 H2O - H 11.78423 18.73512 -2.102530 H2O - H 13.21120 19.50411 -2.226190 H2O - O 14.78871 20.17408 -1.472270 H2O - H 15.07113 19.96801 -0.5353800 H2O - H 15.16959 21.06054 -1.735190 H2O - O 14.52777 4.918940 -3.374950 H2O - H 13.75543 5.458030 -3.710910 H2O - H 15.27110 4.972100 -4.041760 H2O - O 10.16255 8.170430 -1.775750 H2O - H 9.324110 7.908420 -2.253630 H2O - H 10.47199 7.397280 -1.222140 H2O - O 9.737090 12.63647 -3.873460 H2O - H 10.04664 11.75729 -3.511210 H2O - H 10.05511 13.36435 -3.265960 H2O - O 13.03625 23.44507 -5.752940 H2O - H 13.30487 24.26826 -5.252740 H2O - H 13.19197 23.59688 -6.729010 H2O - O 14.36796 21.86629 -3.887470 H2O - H 14.07747 22.29546 -4.742720 H2O - H 14.20421 20.88178 -3.950060 H2O - O 9.788220 4.881670 -7.913320 H2O - H 9.192560 5.047900 -7.127470 H2O - H 9.593210 3.971000 -8.277530 H2O - O 14.75212 10.32868 -4.831160 H2O - H 14.79660 10.09138 -5.801580 H2O - H 14.55489 9.500550 -4.306470 H2O - O 12.34445 6.704970 -3.129310 H2O - H 12.03900 6.633730 -2.179770 H2O - H 11.85642 7.459430 -3.568210 H2O - O 12.51234 14.32473 -8.181510 H2O - H 13.03628 15.02483 -7.696380 H2O - H 12.35283 13.55589 -7.562290 H2O - O 12.08346 19.46320 -7.301230 H2O - H 13.01855 19.26338 -7.593940 H2O - H 11.84842 18.85788 -6.540740 H2O - O 13.15740 25.87506 -4.284930 H2O - H 13.51404 26.78119 -4.057470 H2O - H 12.16471 25.88076 -4.164350 H2O - O 13.86248 5.779140 -12.03218 H2O - H 12.97281 6.153320 -12.29390 H2O - H 13.92059 4.833820 -12.35310 H2O - O 15.13647 11.76234 -11.61385 H2O - H 14.30836 11.26624 -11.87487 H2O - H 15.05636 12.04033 -10.65661 H2O - O 11.68850 8.504070 -9.579850 H2O - H 12.03400 7.586420 -9.776200 H2O - H 11.25889 8.499390 -8.676850 H2O - O 14.44015 18.83912 -8.451630 H2O - H 15.29383 19.18256 -8.843160 H2O - H 14.28921 17.90608 -8.778200 H2O - O 11.69898 2.401210 -12.00749 H2O - H 12.35131 1.982940 -11.37543 H2O - H 11.10382 1.686450 -12.37479 H2O - O 11.89876 11.53686 -8.399500 H2O - H 11.06880 11.62626 -7.848890 H2O - H 12.22689 10.59438 -8.335650 H2O - O 15.11044 19.93103 -14.88831 H2O - H 14.64523 20.52911 -15.54091 H2O - H 14.48877 19.73849 -14.12906 H2O - O 5.839650 10.00472 -13.42688 H2O - H 5.781960 9.543850 -14.31248 H2O - H 5.778500 9.317970 -12.70256 H2O - O 12.52866 18.11319 -16.69429 H2O - H 13.32246 17.85261 -17.24381 H2O - H 12.71201 17.88751 -15.73749 H2O - O 13.38335 10.02843 -17.77154 H2O - H 14.22188 9.669400 -18.18137 H2O - H 12.85477 10.49711 -18.47931 H2O - O 14.60837 16.56580 -17.57416 H2O - H 14.80510 16.08685 -16.71865 H2O - H 15.27159 16.27645 -18.26439 H2O - O 13.15530 16.48909 -14.55058 H2O - H 12.98249 15.58273 -14.93612 H2O - H 13.54331 16.38044 -13.63536 H2O - O 14.75880 19.86386 -19.29916 H2O - H 13.93534 20.09838 -19.81579 H2O - H 14.82889 20.47541 -18.51107 H2O - O 6.966440 7.336510 -13.39804 H2O - H 6.673160 6.657180 -14.07073 H2O - H 7.595080 7.976210 -13.84030 H2O - O 13.87912 0.8155100 -20.23258 H2O - H 13.23134 5.8010001E-02 -20.31363 H2O - H 14.78279 0.4442300 -20.01919 H2O - O 7.907830 11.68833 -0.6382400 H2O - H 8.313080 10.90815 -0.1617100 H2O - H 7.773080 12.43100 1.7720001E-02 H2O - O 14.25913 23.85969 -1.869010 H2O - H 15.04194 24.44258 -2.086850 H2O - H 14.18061 23.15148 -2.570640 H2O - O 13.24232 1.906290 -3.049930 H2O - H 13.67123 2.686130 -3.505880 H2O - H 13.34965 2.013020 -2.061450 H2O - O 13.53620 11.94596 -3.173910 H2O - H 14.03240 11.30287 -3.757200 H2O - H 12.66432 11.53353 -2.909830 H2O - O 14.02258 15.30014 -0.9831500 H2O - H 13.67023 14.73150 -0.2398500 H2O - H 14.79608 15.83355 -0.6408600 H2O - O 14.44357 4.498260 -7.510200 H2O - H 15.26733 4.240180 -7.005400 H2O - H 13.66519 3.996010 -7.133530 H2O - O 12.87438 9.743150 -11.77223 H2O - H 12.33084 9.144650 -11.18370 H2O - H 12.33065 9.983210 -12.57643 H2O - O 11.16223 15.65305 -5.304620 H2O - H 11.40993 15.46113 -4.354980 H2O - H 10.33807 15.13473 -5.532880 H2O - O 13.88278 16.08294 -6.026270 H2O - H 13.23827 16.83847 -6.143720 H2O - H 13.62009 15.55942 -5.215760 H2O - O 14.14876 1.018020 -9.985930 H2O - H 14.72216 1.819800 -9.817590 H2O - H 14.11363 0.4671700 -9.152060 H2O - O 10.87549 5.869740 -0.6091900 H2O - H 10.01143 6.053800 -0.1406500 H2O - H 11.56173 5.612740 7.1280003E-02 H2O - O 11.22656 12.64331 -15.60601 H2O - H 12.21043 12.79367 -15.70303 H2O - H 10.79553 13.50294 -15.33170 H2O - O 14.63868 16.30793 -12.15430 H2O - H 15.15977 17.02936 -12.61037 H2O - H 15.12407 15.44086 -12.26649 H2O - O 13.71388 22.72946 -10.08064 H2O - H 13.32934 21.83398 -10.30479 H2O - H 14.60610 22.81620 -10.52383 H2O - O 14.77964 12.43078 -8.763850 H2O - H 13.80330 12.64264 -8.807140 H2O - H 14.91576 11.67073 -8.128390 H2O - O 11.98460 7.124900 -15.16008 H2O - H 11.67267 7.070800 -14.21152 H2O - H 11.53664 7.902140 -15.60192 H2O - O 10.19309 14.63762 -9.762340 H2O - H 11.01988 14.68936 -9.202230 H2O - H 10.08302 13.69819 -10.08695 H2O - O 14.91999 8.114070 -12.23641 H2O - H 14.23208 8.839340 -12.26400 H2O - H 14.45462 7.232470 -12.15771 H2O - O 14.19928 13.13129 -15.97370 H2O - H 14.47672 13.04967 -16.93097 H2O - H 14.52055 12.32556 -15.47611 H2O - O 14.54296 9.912640 -0.8987400 H2O - H 13.80910 10.59032 -0.9456400 H2O - H 15.41983 10.38014 -1.010750 H2O - O 15.01552 3.792160 -1.001350 H2O - H 15.05555 3.913720 -1.993130 H2O - H 14.43376 4.506900 -0.6131400 H2O - O 10.82483 10.74492 -2.064010 H2O - H 10.93062 9.797260 -1.762780 H2O - H 10.70873 11.32697 -1.259190 H2O - O 13.34244 14.75282 -3.797720 H2O - H 13.48648 13.76524 -3.860530 H2O - H 13.54237 15.04803 -2.863440 H2O - O 13.96647 10.33160 -15.00720 H2O - H 13.63630 10.20234 -15.94223 H2O - H 14.92511 10.05041 -14.96307 H2O - O 14.80933 7.950450 -3.692140 H2O - H 14.95019 7.577890 -4.609400 H2O - H 13.95333 7.586230 -3.325240 H2O - O 13.72349 16.41761 -9.630830 H2O - H 14.02968 16.58169 -10.56856 H2O - H 13.21931 15.55443 -9.603720 H2O - O 1.528290 20.34106 -16.67157 H2O - H 2.050470 19.66894 -17.19653 H2O - H 2.064490 21.18237 -16.60307 H2O - O 2.506890 19.78424 -9.233880 H2O - H 1.812650 20.48603 -9.074120 H2O - H 3.338940 20.03691 -8.740060 H2O - O 0.6198100 7.225640 -18.15770 H2O - H 1.575330 7.085440 -18.41719 H2O - H 0.2774600 8.042920 -18.62122 H2O - O 2.046590 26.06223 -14.51502 H2O - H 2.959860 26.24928 -14.15314 H2O - H 1.918140 25.07188 -14.56718 H2O - O 1.778550 11.91464 -2.320150 H2O - H 1.924720 12.13801 -1.356440 H2O - H 0.8342300 11.60795 -2.439370 H2O - O 2.528730 16.90481 -3.423560 H2O - H 3.265390 17.16416 -4.048120 H2O - H 1.771490 17.54842 -3.534790 H2O - O 4.728200 23.94659 -1.588530 H2O - H 5.530670 23.59580 -2.071220 H2O - H 5.033380 24.44166 -0.7750300 H2O - O 1.394300 24.01005 -5.950720 H2O - H 1.445800 23.35495 -5.196940 H2O - H 2.240060 24.54320 -5.971580 H2O - O 2.450740 24.34004 -3.247580 H2O - H 3.125570 23.85615 -2.690400 H2O - H 2.918570 24.76341 -4.023400 H2O - O 5.577860 19.96187 -10.29632 H2O - H 5.631340 20.36670 -11.20914 H2O - H 5.294050 19.00703 -10.38429 H2O - O 3.804240 21.83894 -7.583950 H2O - H 3.482460 22.43447 -8.320020 H2O - H 4.788820 21.97184 -7.470160 H2O - O 0.6885100 10.67925 -11.49360 H2O - H 5.6109998E-02 10.33872 -10.79782 H2O - H 1.494160 10.08717 -11.51310 H2O - O 27.08427 3.303330 -2.205150 H2O - H 27.77269 2.597240 -2.039260 H2O - H 27.40061 4.161810 -1.801480 H2O - O 26.70665 12.57977 -10.72839 H2O - H 27.30229 12.50672 -11.52830 H2O - H 25.97959 11.89754 -10.80564 H2O - O 29.19398 14.38447 -14.41198 H2O - H 29.52021 15.32095 -14.28328 H2O - H 29.88305 13.87155 -14.92393 H2O - O 28.31013 9.333470 -14.19967 H2O - H 27.79368 8.664160 -13.66553 H2O - H 27.92436 10.24153 -14.03658 H2O - O 29.48135 17.95212 -20.27077 H2O - H 28.95232 17.87442 -21.11581 H2O - H 28.92685 17.61068 -19.51185 H2O - O 29.49928 5.998640 -16.02885 H2O - H 30.27161 6.074590 -15.39819 H2O - H 29.71873 6.497400 -16.86735 H2O - O 27.96868 7.758400 -19.90134 H2O - H 28.09281 6.954520 -19.31965 H2O - H 27.06639 7.709010 -20.32963 H2O - O 27.02610 11.84703 -4.443670 H2O - H 26.98817 12.24378 -5.360820 H2O - H 26.12584 11.47554 -4.216680 H2O - O 27.06890 8.803070 -4.125070 H2O - H 26.89653 8.610480 -5.091090 H2O - H 27.99978 8.514570 -3.900920 H2O - O 25.12677 11.03716 -7.423150 H2O - H 24.15800 10.92925 -7.199880 H2O - H 25.41868 11.95459 -7.152790 H2O - O 25.84154 15.05688 -10.00736 H2O - H 26.01002 14.07117 -10.00887 H2O - H 25.77986 15.37388 -10.95377 H2O - O 28.16562 6.886590 -8.432970 H2O - H 28.78091 6.439090 -7.784000 H2O - H 27.43060 7.333610 -7.923140 H2O - O 27.84939 5.508880 -10.91134 H2O - H 28.17014 6.029930 -10.12037 H2O - H 28.38788 4.669300 -10.98301 H2O - O 27.80509 1.711720 -10.06771 H2O - H 28.52251 1.327890 -10.64907 H2O - H 27.06473 2.047430 -10.65009 H2O - O 28.53098 21.42934 -17.89124 H2O - H 28.55696 21.09565 -18.83356 H2O - H 28.56949 22.42854 -17.90291 H2O - O 29.28544 10.94032 -2.535270 H2O - H 28.52154 11.09711 -3.161270 H2O - H 28.99133 11.16574 -1.606460 H2O - O 27.95067 15.19833 -5.515390 H2O - H 27.56582 16.04694 -5.878370 H2O - H 27.90574 15.22632 -4.516790 H2O - O 29.15318 22.62635 -7.106390 H2O - H 28.73809 22.57302 -6.198180 H2O - H 29.95765 23.21837 -7.057880 H2O - O 17.15107 11.72841 -4.246970 H2O - H 16.91565 12.70000 -4.271110 H2O - H 16.30688 11.19262 -4.263350 H2O - O 14.68387 9.836040 -7.748420 H2O - H 14.36057 8.925730 -7.489960 H2O - H 15.35093 9.742380 -8.487520 H2O - O 16.92666 1.736420 -11.75162 H2O - H 16.46140 2.267540 -11.04348 H2O - H 16.37798 1.764650 -12.58718 H2O - O 15.27051 25.11207 -11.94792 H2O - H 14.30160 25.16647 -11.70657 H2O - H 15.68641 24.35770 -11.44004 H2O - O 17.63222 24.89032 -13.63204 H2O - H 18.48996 24.74330 -13.13942 H2O - H 16.89167 24.44634 -13.12760 H2O - O 19.49118 15.16050 -15.46459 H2O - H 18.91422 15.68944 -16.08695 H2O - H 20.06536 15.79209 -14.94361 H2O - O 16.06830 17.53445 -19.90246 H2O - H 16.70245 17.45647 -19.13318 H2O - H 15.63660 18.43598 -19.87304 H2O - O 16.66411 18.13527 -13.08367 H2O - H 17.58914 18.37403 -13.37917 H2O - H 16.01122 18.71461 -13.57162 H2O - O 16.34210 14.82990 -19.83328 H2O - H 17.14673 14.33679 -20.16406 H2O - H 16.38428 15.77259 -20.16425 H2O - O 14.81735 12.69647 -18.46277 H2O - H 15.11319 11.81167 -18.82279 H2O - H 15.44450 13.40292 -18.79081 H2O - O 15.20139 6.894030 -6.030510 H2O - H 16.04237 6.980430 -6.564630 H2O - H 14.68945 6.101920 -6.362890 H2O - O 15.86748 15.01918 -15.20077 H2O - H 15.15543 14.36027 -15.44332 H2O - H 16.21914 14.79263 -14.29247 H2O - O 15.99632 13.94960 -12.61807 H2O - H 16.97294 13.88860 -12.41191 H2O - H 15.55395 13.09921 -12.33321 H2O - O 16.36673 22.95275 -10.71811 H2O - H 16.36157 23.24526 -9.761860 H2O - H 17.19555 22.41920 -10.88658 H2O - O 18.78502 25.35714 -10.06101 H2O - H 18.99592 24.95618 -10.95250 H2O - H 19.51427 25.11743 -9.420120 H2O - O 21.31272 7.039710 -10.23375 H2O - H 20.65836 7.791560 -10.31468 H2O - H 21.82791 6.968630 -11.08787 H2O - O 22.06637 12.07066 -10.78977 H2O - H 21.85583 11.68052 -11.68613 H2O - H 21.31727 12.67491 -10.51822 H2O - O 19.59624 16.88709 -11.72089 H2O - H 20.46069 17.02090 -11.23632 H2O - H 19.57176 17.50082 -12.51003 H2O - O 17.21368 19.19420 -16.60083 H2O - H 16.46477 19.57984 -16.06193 H2O - H 17.83234 19.93354 -16.86661 H2O - O 18.62392 21.17682 -9.920380 H2O - H 17.82031 20.58222 -9.946210 H2O - H 18.83149 21.39546 -8.966910 H2O - O 16.51008 23.70398 -15.93343 H2O - H 16.27388 23.98893 -16.86241 H2O - H 17.49762 23.55446 -15.88438 H2O - O 14.46515 1.044770 -16.38399 H2O - H 14.51384 1.997810 -16.08507 H2O - H 15.29798 0.8241800 -16.89166 H2O - O 16.93922 4.203840 -13.57748 H2O - H 15.99932 3.873590 -13.66428 H2O - H 17.46880 3.533370 -13.05785 H2O - O 16.51571 6.289960 -19.72726 H2O - H 16.40081 5.658740 -20.49431 H2O - H 15.61831 6.476820 -19.32756 H2O - O 16.06442 9.545850 -18.67736 H2O - H 16.62610 10.10585 -19.28639 H2O - H 16.66205 8.927530 -18.16695 H2O - O 18.21272 8.262880 -17.65721 H2O - H 18.97020 8.835950 -17.34446 H2O - H 18.54062 7.669940 -18.39267 H2O - O 18.79535 4.910480 -1.887630 H2O - H 19.31361 4.827110 -2.738780 H2O - H 17.95462 5.419650 -2.071770 H2O - O 21.35848 25.86845 -5.635040 H2O - H 21.27403 26.86170 -5.714500 H2O - H 22.29488 25.64617 -5.363480 H2O - O 15.61317 18.03291 -2.889760 H2O - H 15.22269 18.90953 -2.608600 H2O - H 14.93939 17.31286 -2.723770 H2O - O 25.69817 26.76399 -6.854870 H2O - H 25.05239 26.57226 -6.115810 H2O - H 25.26761 26.53026 -7.726640 H2O - O 19.16254 10.35854 -5.633500 H2O - H 18.24372 10.75308 -5.623040 H2O - H 19.14294 9.485290 -5.146620 H2O - O 18.20967 19.05732 -6.581410 H2O - H 17.43860 18.59980 -7.024270 H2O - H 18.15910 18.89176 -5.596500 H2O - O 19.39577 24.00240 -5.312270 H2O - H 20.11442 24.68020 -5.467630 H2O - H 19.49364 23.26997 -5.986040 H2O - O 21.00886 25.60481 -8.375950 H2O - H 21.26401 25.71488 -7.415330 H2O - H 21.83383 25.41345 -8.907740 H2O - O 15.99283 3.440120 -9.662290 H2O - H 16.77561 4.031780 -9.855140 H2O - H 15.30735 3.967400 -9.160220 H2O - O 20.40152 11.23245 -8.044510 H2O - H 19.98426 11.38713 -7.148980 H2O - H 21.29432 10.80161 -7.913030 H2O - O 22.47280 19.70950 -7.854690 H2O - H 23.20327 20.17279 -7.352920 H2O - H 22.39836 20.11823 -8.764310 H2O - O 23.98034 23.58366 -11.65363 H2O - H 23.96242 23.16500 -12.56160 H2O - H 24.35497 22.92349 -11.00261 H2O - O 19.17517 21.16477 -16.46504 H2O - H 18.61475 21.30413 -15.64864 H2O - H 18.86089 21.78827 -17.18093 H2O - O 21.84690 22.56530 -16.49212 H2O - H 21.91879 22.41531 -17.47819 H2O - H 20.92722 22.30940 -16.19427 H2O - O 17.17290 24.91584 -3.604780 H2O - H 17.78772 25.36846 -2.958920 H2O - H 17.67193 24.73808 -4.452940 H2O - O 16.76005 9.127270 -9.655540 H2O - H 16.28218 9.006580 -10.52565 H2O - H 17.74215 9.020400 -9.810680 H2O - O 24.95606 6.092530 -7.276780 H2O - H 24.09598 6.447180 -7.643520 H2O - H 25.44991 5.625420 -8.010210 H2O - O 16.48674 19.46109 -10.19229 H2O - H 16.92561 18.65536 -9.794550 H2O - H 16.31115 19.28615 -11.16109 H2O - O 22.47944 21.16219 -9.956400 H2O - H 23.38097 21.59392 -9.985580 H2O - H 21.99117 21.38013 -10.80143 H2O - O 17.66181 16.61500 -16.87018 H2O - H 17.74849 17.57635 -16.60885 H2O - H 17.01406 16.17079 -16.25123 H2O - O 27.37993 22.01498 -13.23732 H2O - H 27.92906 21.39544 -13.79823 H2O - H 27.87375 22.20279 -12.38827 H2O - O 17.60008 21.13232 -14.36489 H2O - H 17.65611 21.58695 -13.47597 H2O - H 16.63663 21.01418 -14.60534 H2O - O 19.25185 24.26815 -15.98594 H2O - H 18.58374 24.64932 -15.34693 H2O - H 20.17097 24.44975 -15.63631 H2O - O 17.78214 11.10773 -12.27427 H2O - H 16.90538 11.47398 -11.96260 H2O - H 18.29717 11.84092 -12.71834 H2O - O 16.54439 9.334330 -14.89049 H2O - H 16.78938 8.432910 -15.24746 H2O - H 16.11555 9.219520 -13.99444 H2O - O 19.59223 16.08432 -18.74242 H2O - H 18.80356 16.24128 -18.14797 H2O - H 19.87987 15.13107 -18.64984 H2O - O 23.47943 16.28144 -17.82559 H2O - H 23.67476 15.31877 -17.63822 H2O - H 23.26463 16.73964 -16.96309 H2O - O 21.45652 22.22945 -19.13784 H2O - H 20.46029 22.14364 -19.12524 H2O - H 21.84167 21.43495 -19.60733 H2O - O 19.68023 21.74005 -12.26048 H2O - H 19.41028 21.30003 -11.40403 H2O - H 20.47601 21.26108 -12.63105 H2O - O 19.62446 27.31176 -19.97581 H2O - H 19.32209 27.57976 -20.89055 H2O - H 18.81906 27.13913 -19.40877 H2O - O 19.13220 0.7433000 -14.26471 H2O - H 18.70163 0.6376300 -13.36836 H2O - H 19.16384 -0.1498300 -14.71340 H2O - O 18.48861 4.205270 -17.39211 H2O - H 17.58965 4.468950 -17.74189 H2O - H 18.85010 3.465640 -17.95980 H2O - O 20.12065 8.813630 -15.34025 H2O - H 19.47891 8.868470 -14.57529 H2O - H 20.13618 7.873250 -15.68000 H2O - O 20.47204 13.73870 -17.75442 H2O - H 21.33000 13.23211 -17.66910 H2O - H 20.33340 14.27828 -16.92398 H2O - O 19.23649 6.709530 -19.67380 H2O - H 19.62612 6.330580 -20.51320 H2O - H 18.24769 6.801510 -19.79137 H2O - O 20.43089 18.50269 -19.60755 H2O - H 20.31413 17.52901 -19.41181 H2O - H 20.66761 18.97509 -18.75855 H2O - O 23.57549 2.138730 -19.30550 H2O - H 23.31671 1.558650 -18.53314 H2O - H 23.11627 3.022130 -19.21205 H2O - O 17.50092 11.25721 -1.224960 H2O - H 17.61940 11.35585 -2.213010 H2O - H 17.98451 12.00325 -0.7671700 H2O - O 16.99451 6.999960 -2.307210 H2O - H 16.89508 7.553750 -1.480510 H2O - H 16.15801 7.078820 -2.849470 H2O - O 16.79715 16.27345 -6.242620 H2O - H 15.92223 16.55823 -5.850960 H2O - H 16.62429 15.80600 -7.109580 H2O - O 21.06849 22.99191 -3.299140 H2O - H 20.41961 23.38587 -3.950100 H2O - H 21.52654 22.21542 -3.731870 H2O - O 19.54254 1.427660 -1.426190 H2O - H 19.31669 2.398690 -1.348150 H2O - H 20.53343 1.334960 -1.523890 H2O - O 16.07554 15.09241 -8.467100 H2O - H 15.20832 15.56198 -8.632760 H2O - H 15.96961 14.12749 -8.707360 H2O - O 21.80414 20.27814 -14.04650 H2O - H 22.26083 20.01293 -14.89568 H2O - H 22.45583 20.19751 -13.29232 H2O - O 18.43244 21.90959 -6.833780 H2O - H 18.13395 20.99026 -6.577380 H2O - H 17.62803 22.45428 -7.070910 H2O - O 23.92816 25.92697 -4.745410 H2O - H 23.60143 26.85285 -4.935100 H2O - H 24.06653 25.83058 -3.759730 H2O - O 17.51184 1.208180 -5.241820 H2O - H 17.78721 0.4412800 -5.821510 H2O - H 16.58588 1.039470 -4.904000 H2O - O 18.72629 8.677590 -12.94196 H2O - H 18.23626 7.983130 -12.41509 H2O - H 18.41471 9.581830 -12.64996 H2O - O 19.91942 3.760650 -4.254490 H2O - H 19.61516 2.868090 -3.921670 H2O - H 20.91920 3.773970 -4.270600 H2O - O 16.64735 14.57131 -4.133240 H2O - H 16.67425 15.07158 -4.998690 H2O - H 15.80728 14.81362 -3.647880 H2O - O 22.08822 20.53042 -4.460780 H2O - H 21.50745 19.98876 -3.853070 H2O - H 22.08091 20.11246 -5.369220 H2O - O 24.63640 24.01783 -6.849050 H2O - H 24.09917 24.30597 -7.641740 H2O - H 24.45533 24.64615 -6.092450 H2O - O 16.95295 24.02006 -8.131070 H2O - H 17.35636 24.70778 -8.734650 H2O - H 16.15797 24.41962 -7.674610 H2O - O 17.19206 6.461930 -12.09196 H2O - H 16.35077 7.000770 -12.13530 H2O - H 17.17417 5.778760 -12.82200 H2O - O 20.18042 13.68550 -9.446810 H2O - H 20.16491 12.82903 -8.930840 H2O - H 20.45610 14.42545 -8.833240 H2O - O 20.73911 8.685150 -2.746250 H2O - H 19.84797 8.475350 -3.148570 H2O - H 20.60419 9.299350 -1.968720 H2O - O 17.55413 17.07278 -9.628990 H2O - H 18.15935 16.76115 -10.36152 H2O - H 17.23499 16.27650 -9.115100 H2O - O 24.16522 19.71817 -12.61075 H2O - H 24.75956 19.44306 -11.85505 H2O - H 24.58366 20.49418 -13.08268 H2O - O 25.05762 21.90873 -9.906120 H2O - H 25.74467 22.60902 -9.712290 H2O - H 25.52464 21.05059 -10.11944 H2O - O 21.43769 18.97384 -16.81917 H2O - H 22.38856 19.23504 -16.98539 H2O - H 20.92788 19.78376 -16.52914 H2O - O 23.58428 24.90485 -9.380680 H2O - H 23.71408 24.36507 -10.21242 H2O - H 24.32806 25.56948 -9.309490 H2O - O 24.50504 23.40625 -16.23760 H2O - H 24.61520 24.05176 -16.99337 H2O - H 23.56576 23.06314 -16.24225 H2O - O 26.28443 8.519550 -6.994080 H2O - H 25.82593 9.403440 -7.086310 H2O - H 25.59119 7.799490 -6.963400 H2O - O 25.50651 4.661430 -9.891180 H2O - H 26.49988 4.754180 -9.959110 H2O - H 25.07838 5.375960 -10.44450 H2O - O 18.53027 14.31829 -11.58665 H2O - H 19.00525 15.19470 -11.50732 H2O - H 18.70828 13.78048 -10.76259 H2O - O 22.86654 14.44778 -13.70692 H2O - H 22.29832 14.30897 -12.89584 H2O - H 22.42775 15.12788 -14.29423 H2O - O 23.56373 13.76003 -16.54214 H2O - H 23.84476 12.87204 -16.90615 H2O - H 23.46033 13.68278 -15.55050 H2O - O 24.77109 22.03283 -13.79654 H2O - H 24.50777 22.42027 -14.68003 H2O - H 25.75956 22.13329 -13.68327 H2O - O 20.09556 24.65418 -12.39559 H2O - H 20.80781 25.03431 -12.98568 H2O - H 20.46345 23.85362 -11.92254 H2O - O 25.49050 21.35265 -17.91959 H2O - H 26.44041 21.20212 -18.19344 H2O - H 25.36857 22.32082 -17.70098 H2O - O 21.63887 26.74213 -18.26830 H2O - H 21.09521 27.28183 -17.62552 H2O - H 21.08353 26.55113 -19.07769 H2O - O 21.87850 4.543340 -15.07561 H2O - H 22.07663 3.697510 -14.58031 H2O - H 22.72961 4.893840 -15.46646 H2O - O 20.49347 1.309350 -16.72880 H2O - H 20.19444 1.326220 -15.77471 H2O - H 21.32055 1.864570 -16.81630 H2O - O 19.83371 9.580960 -10.39990 H2O - H 19.86736 10.42385 -9.862860 H2O - H 19.50356 9.798070 -11.31852 H2O - O 17.93546 11.48102 -16.25592 H2O - H 18.68143 11.84330 -15.69709 H2O - H 17.52549 10.70319 -15.77958 H2O - O 25.05314 18.53654 -19.31187 H2O - H 24.46776 17.76614 -19.05924 H2O - H 24.60462 19.38586 -19.03352 H2O - O 15.96450 24.24333 -18.67815 H2O - H 16.62147 23.58632 -19.04793 H2O - H 15.05879 24.03453 -19.04707 H2O - O 17.14081 26.57199 -18.55278 H2O - H 16.96245 26.76559 -17.58805 H2O - H 16.81617 25.64931 -18.76083 H2O - O 26.00154 11.81730 -18.92781 H2O - H 26.91658 11.43511 -19.05682 H2O - H 25.48894 11.71897 -19.78079 H2O - O 17.29568 6.838650 -15.54071 H2O - H 17.89468 7.170740 -16.26934 H2O - H 17.70515 6.021250 -15.13550 H2O - O 24.11768 11.17151 -17.26676 H2O - H 24.81525 11.40599 -17.94382 H2O - H 24.57177 10.90101 -16.41785 H2O - O 28.48456 10.34614 -19.54036 H2O - H 29.34820 10.43390 -19.04395 H2O - H 28.20859 9.384980 -19.53783 H2O - O 24.62412 6.466920 -19.32468 H2O - H 23.95848 6.093290 -19.97069 H2O - H 24.49544 7.456930 -19.26711 H2O - O 20.87631 9.243900 -19.02034 H2O - H 20.45829 8.425090 -18.62687 H2O - H 20.15063 9.872300 -19.30052 H2O - O 18.75061 11.28327 -18.83370 H2O - H 18.33327 11.33726 -17.92655 H2O - H 19.31906 12.09380 -18.97475 H2O - O 22.88891 15.37687 -20.33249 H2O - H 22.38661 16.00315 -20.92871 H2O - H 23.06075 15.83279 -19.45922 H2O - O 18.60393 22.95546 -1.877860 H2O - H 19.54119 23.05570 -2.211790 H2O - H 17.98392 23.40590 -2.520270 H2O - O 18.07285 15.81079 -2.304620 H2O - H 17.66417 15.14469 -2.928550 H2O - H 18.32266 16.62743 -2.824900 H2O - O 18.08876 18.32468 -3.666930 H2O - H 17.20574 18.26455 -3.201460 H2O - H 18.73453 18.80175 -3.070790 H2O - O 22.60420 4.308940 -3.830330 H2O - H 23.06387 5.179910 -4.003830 H2O - H 23.21020 3.728390 -3.286510 H2O - O 22.12056 7.054920 -1.033870 H2O - H 21.67987 7.358510 -1.878630 H2O - H 22.35527 7.858560 -0.4869900 H2O - O 21.06942 18.74388 -2.775240 H2O - H 21.41370 18.77657 -1.836950 H2O - H 20.98297 17.78705 -3.052760 H2O - O 25.09343 19.89757 -4.568640 H2O - H 24.67310 20.49662 -5.250150 H2O - H 25.81499 20.40416 -4.096720 H2O - O 22.53669 24.55641 -1.891960 H2O - H 21.88967 24.05020 -2.462140 H2O - H 23.46653 24.32640 -2.179150 H2O - O 23.77300 0.9157900 -5.771150 H2O - H 22.87081 1.158070 -6.128010 H2O - H 24.22788 1.748410 -5.455180 H2O - O 18.81920 7.990160 -4.449330 H2O - H 18.01818 7.789140 -3.885450 H2O - H 18.96268 7.232260 -5.085730 H2O - O 19.15083 13.67949 -1.268820 H2O - H 19.94958 13.51603 -1.847850 H2O - H 18.84061 14.62004 -1.407150 H2O - O 19.74876 15.91425 -6.284360 H2O - H 18.75005 15.95717 -6.311400 H2O - H 20.11779 16.71629 -6.753980 H2O - O 24.29641 17.66796 -8.801950 H2O - H 23.98352 16.72840 -8.662910 H2O - H 23.55113 18.29273 -8.569090 H2O - O 25.17336 26.86920 -9.529680 H2O - H 25.93664 27.51234 -9.591190 H2O - H 24.57002 27.01038 -10.31456 H2O - O 19.26512 5.819910 -6.024870 H2O - H 19.85951 5.259540 -5.448080 H2O - H 19.49610 5.652050 -6.983240 H2O - O 20.58222 4.780780 -8.842870 H2O - H 21.09126 4.722000 -7.984130 H2O - H 21.02414 5.456480 -9.432890 H2O - O 22.12938 4.423810 -6.612490 H2O - H 22.22632 4.221770 -5.637920 H2O - H 22.82937 3.918120 -7.116770 H2O - O 17.05528 6.697280 -8.120210 H2O - H 17.31177 5.916320 -8.689700 H2O - H 16.71868 7.429800 -8.711910 H2O - O 21.54048 17.18495 -10.08690 H2O - H 22.01712 16.43917 -9.621480 H2O - H 21.13637 17.78728 -9.398500 H2O - O 24.39778 21.22213 -6.594050 H2O - H 25.30129 20.86585 -6.832270 H2O - H 24.34578 22.18040 -6.875160 H2O - O 26.73045 17.35900 -7.310660 H2O - H 25.78769 17.55003 -7.583990 H2O - H 27.30017 17.31393 -8.131260 H2O - O 25.34612 25.53801 -13.25152 H2O - H 24.64428 25.60632 -13.96058 H2O - H 24.96102 25.05803 -12.46328 H2O - O 18.05880 5.047480 -10.03155 H2O - H 18.98099 4.985720 -9.649760 H2O - H 18.09513 5.584520 -10.87433 H2O - O 16.77997 3.952180 -5.724830 H2O - H 17.15917 3.092640 -5.382210 H2O - H 17.52078 4.618200 -5.812060 H2O - O 22.78810 10.09564 -6.929460 H2O - H 22.65539 9.167600 -7.277500 H2O - H 22.61172 10.09808 -5.945140 H2O - O 22.68132 7.708490 -7.835810 H2O - H 22.56310 7.494280 -8.805420 H2O - H 22.06464 7.130440 -7.301420 H2O - O 20.56278 18.12261 -7.415100 H2O - H 19.78712 18.61431 -7.019400 H2O - H 21.26628 18.78530 -7.671860 H2O - O 19.40138 18.85688 -14.14338 H2O - H 20.31770 19.25186 -14.20945 H2O - H 18.73566 19.53563 -14.45341 H2O - O 28.25808 22.67906 -10.69524 H2O - H 28.08259 23.39904 -10.02380 H2O - H 28.69330 21.90691 -10.23224 H2O - O 24.00626 26.85167 -15.37558 H2O - H 24.69016 27.27510 -14.78146 H2O - H 24.46659 26.48073 -16.18212 H2O - O 24.15243 24.67271 -18.62089 H2O - H 23.23561 25.06887 -18.57106 H2O - H 24.52676 24.84230 -19.53255 H2O - O 24.24849 1.555770 -11.19203 H2O - H 23.42592 2.116000 -11.09444 H2O - H 24.74620 1.854620 -12.00626 H2O - O 26.23757 2.240040 -13.27466 H2O - H 25.89400 2.623060 -14.13212 H2O - H 27.23188 2.153490 -13.33686 H2O - O 21.61650 2.567340 -9.990500 H2O - H 20.83152 1.958700 -10.10607 H2O - H 21.28477 3.473460 -9.728020 H2O - O 24.57050 10.84150 -10.10495 H2O - H 23.69075 11.30780 -10.19766 H2O - H 24.63473 10.45639 -9.184320 H2O - O 26.93449 7.359920 -12.84783 H2O - H 27.21697 6.756930 -12.10177 H2O - H 26.10933 7.851280 -12.56912 H2O - O 19.04050 13.00940 -13.86359 H2O - H 19.05003 13.66161 -14.62157 H2O - H 19.05189 13.51738 -13.00229 H2O - O 21.61679 25.23289 -14.74975 H2O - H 21.89531 26.17591 -14.93182 H2O - H 22.33726 24.61752 -15.06949 H2O - O 29.13836 24.18382 -14.42954 H2O - H 29.06176 25.10182 -14.04044 H2O - H 28.28895 23.68716 -14.25111 H2O - O 22.83320 8.883780 -13.83028 H2O - H 22.13452 9.488380 -14.21279 H2O - H 23.51183 8.688430 -14.53831 H2O - O 25.17927 10.07436 -14.99242 H2O - H 25.12364 10.72333 -14.23364 H2O - H 26.13698 9.821310 -15.12939 H2O - O 28.66798 14.54085 -8.006900 H2O - H 28.58000 14.74884 -7.032730 H2O - H 27.84141 14.84969 -8.477450 H2O - O 21.35091 11.48491 -13.47735 H2O - H 21.77592 11.36825 -14.37500 H2O - H 20.40851 11.79383 -13.60561 H2O - O 21.75313 16.59325 -14.76974 H2O - H 21.63793 17.34531 -15.41868 H2O - H 22.28704 16.92041 -13.99005 H2O - O 24.05411 19.51978 -16.25935 H2O - H 24.48775 18.85166 -15.65472 H2O - H 24.76480 19.98295 -16.78888 H2O - O 29.09355 20.55634 -14.96301 H2O - H 29.94881 20.13335 -15.26238 H2O - H 28.60136 20.89008 -15.76698 H2O - O 28.30090 3.559280 -16.99355 H2O - H 28.03081 4.097510 -17.79190 H2O - H 28.84299 4.137930 -16.38421 H2O - O 20.40821 6.219020 -16.48711 H2O - H 20.90295 5.584610 -15.89318 H2O - H 19.69727 5.713530 -16.97603 H2O - O 21.67656 11.24223 -16.03246 H2O - H 22.32867 10.95964 -16.73595 H2O - H 20.95614 10.55188 -15.96605 H2O - O 26.26665 14.68413 -17.38120 H2O - H 25.38744 14.22055 -17.49113 H2O - H 26.88658 14.37254 -18.10134 H2O - O 18.87430 23.22178 -18.46000 H2O - H 19.17228 23.68599 -17.62590 H2O - H 18.71062 23.90795 -19.16878 H2O - O 22.13230 4.420520 -19.25141 H2O - H 22.25750 5.270880 -18.74031 H2O - H 21.15527 4.285390 -19.41616 H2O - O 27.04806 1.260140 -17.70807 H2O - H 27.92899 1.576930 -17.35648 H2O - H 26.81022 1.801740 -18.51436 H2O - O 22.65798 12.59079 -19.50295 H2O - H 22.66431 13.46534 -19.98785 H2O - H 21.88730 12.04577 -19.83311 H2O - O 21.33680 16.16621 -3.879920 H2O - H 21.42574 15.44169 -3.196430 H2O - H 20.88255 15.79159 -4.688200 H2O - O 24.90555 19.52870 -1.783200 H2O - H 24.72946 19.68735 -2.754710 H2O - H 24.75827 18.55991 -1.583850 H2O - O 25.52819 25.91864 -2.372820 H2O - H 25.74591 25.37407 -1.562850 H2O - H 26.26215 26.58139 -2.521360 H2O - O 24.20747 11.70403 -2.424260 H2O - H 24.23023 11.07355 -1.648390 H2O - H 25.02467 12.27963 -2.394790 H2O - O 24.16065 2.765480 -2.438210 H2O - H 25.14708 2.917470 -2.376090 H2O - H 23.85346 2.304190 -1.605840 H2O - O 23.59807 6.964920 -3.942130 H2O - H 22.65389 7.288940 -4.001710 H2O - H 24.19317 7.743580 -3.743250 H2O - O 22.81955 10.03640 -4.287820 H2O - H 22.32294 9.430360 -3.666450 H2O - H 23.50707 10.53991 -3.764550 H2O - O 23.18738 17.36941 -12.59435 H2O - H 22.83989 17.30095 -11.65917 H2O - H 23.37614 18.33018 -12.79759 H2O - O 23.94639 17.44171 -3.947390 H2O - H 22.98636 17.25542 -4.156280 H2O - H 24.16678 18.36938 -4.248820 H2O - O 26.86653 23.34586 -8.189230 H2O - H 27.75935 22.99808 -7.903020 H2O - H 26.24804 23.32887 -7.403610 H2O - O 27.89002 25.62539 -5.695780 H2O - H 27.01888 25.83852 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21.54391 0.2632400 -8.143130 H2O - O 22.42065 6.476850 -12.81310 H2O - H 21.70066 6.049190 -13.35966 H2O - H 22.57357 7.404930 -13.15262 H2O - O 29.52346 8.892990 -9.371000 H2O - H 29.09246 9.759390 -9.118860 H2O - H 28.84636 8.161570 -9.289940 H2O - O 21.25851 12.08091 -4.732040 H2O - H 21.85849 11.29311 -4.592820 H2O - H 20.31778 11.75554 -4.827840 H2O - O 25.90035 13.55319 -6.404850 H2O - H 25.21471 14.03715 -5.861070 H2O - H 26.69677 14.14685 -6.520110 H2O - O 25.66060 16.40906 -12.23518 H2O - H 24.78449 16.88252 -12.32613 H2O - H 26.05449 16.28411 -13.14581 H2O - O 26.72566 20.25344 -7.293460 H2O - H 26.91086 19.36855 -6.866060 H2O - H 27.40116 20.41005 -8.013990 H2O - O 29.13302 2.606020 -7.928940 H2O - H 28.99192 1.959860 -7.178900 H2O - H 28.61777 2.290850 -8.725930 H2O - O 24.86539 8.989740 -12.14301 H2O - H 24.07662 9.005940 -12.75749 H2O - H 24.70990 9.644180 -11.40306 H2O - O 28.72074 12.10994 -12.75860 H2O - H 29.21699 12.66812 -13.42356 H2O - H 29.37678 11.53944 -12.26450 H2O - O 25.96198 17.84087 -15.24604 H2O - H 26.35089 18.23696 -16.07783 H2O - H 26.31019 16.90943 -15.14033 H2O - O 26.71044 15.28422 -14.71862 H2O - H 26.35559 15.02779 -15.61769 H2O - H 27.58049 14.81406 -14.57040 H2O - O 28.91736 17.90206 -12.25739 H2O - H 29.78788 18.37860 -12.13453 H2O - H 28.33614 18.44546 -12.86311 H2O - O 25.55771 3.279790 -15.68697 H2O - H 26.17140 3.072850 -16.44892 H2O - H 25.37097 4.262190 -15.68234 H2O - O 23.12721 2.226860 -15.94253 H2O - H 23.30380 1.374730 -15.44989 H2O - H 24.00172 2.664790 -16.15099 H2O - O 24.12916 6.631760 -10.73197 H2O - H 24.56839 7.499240 -10.96557 H2O - H 23.44947 6.416540 -11.43318 H2O - O 25.03398 12.73213 -13.53922 H2O - H 24.20810 13.29450 -13.57998 H2O - H 25.83253 13.32629 -13.63562 H2O - O 27.05781 17.15353 -18.02919 H2O - H 26.58288 16.34418 -17.68366 H2O - H 26.40852 17.71064 -18.54694 H2O - O 24.19217 5.519570 -16.10071 H2O - H 24.93779 5.987630 -15.62640 H2O - H 24.01710 5.988820 -16.96624 H2O - O 26.53840 6.461100 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H2O - H 2.039370 -14.88480 2.405470 H2O - O 6.980980 -2.786980 5.019590 H2O - H 7.304550 -1.842400 4.964150 H2O - H 7.514680 -3.269320 5.714210 H2O - O 4.761180 -1.244330 1.492140 H2O - H 4.719660 -1.823280 2.306450 H2O - H 4.563780 -0.3007900 1.758180 H2O - O 6.471300 -27.17677 1.018000 H2O - H 6.058360 -26.65136 0.2740700 H2O - H 6.412920 -28.14988 0.7952100 H2O - O 3.124040 -24.83405 2.658460 H2O - H 2.343630 -24.27209 2.384280 H2O - H 2.999910 -25.11395 3.610430 H2O - O 3.313550 -24.08152 5.338900 H2O - H 4.221520 -24.49025 5.246610 H2O - H 2.725730 -24.71464 5.842530 H2O - O 1.922320 -17.78442 4.749820 H2O - H 2.062780 -17.37386 5.650770 H2O - H 2.537120 -18.56726 4.653940 H2O - O 3.172950 -20.15282 2.338420 H2O - H 3.331050 -20.20365 3.324530 H2O - H 3.722030 -20.85691 1.888130 H2O - O 4.851340 -13.76066 17.57443 H2O - H 4.738120 -13.09185 18.30919 H2O - H 4.079170 -13.67961 16.94421 H2O - O 6.091080 -25.21355 19.81367 H2O - H 6.678370 -25.54253 19.07416 H2O - H 6.593570 -25.27762 20.67588 H2O - O 2.536830 -13.74248 16.07859 H2O - H 2.491520 -14.63472 15.62930 H2O - H 2.112180 -13.81510 16.98104 H2O - O 3.658740 -17.63526 18.16582 H2O - H 4.555690 -17.22608 18.33327 H2O - H 2.977160 -17.15136 18.71472 H2O - O 11.11566 -6.204860 14.79762 H2O - H 11.83558 -5.642870 15.20490 H2O - H 11.54067 -6.909160 14.22900 H2O - O 6.970640 -26.72517 15.61785 H2O - H 6.542780 -26.31568 14.81209 H2O - H 7.381320 -25.99819 16.16815 H2O - O 2.207580 -16.08569 14.86115 H2O - H 2.147640 -16.88747 15.45575 H2O - H 1.294450 -15.87564 14.51175 H2O - O 6.135920 -16.45233 14.09969 H2O - H 6.289160 -16.21634 15.05929 H2O - H 5.196250 -16.21247 13.85579 H2O - O 6.563320 -9.735520 19.34099 H2O - H 6.832160 -10.16205 18.47739 H2O - H 5.980710 -8.947370 19.14255 H2O - O 6.358540 -3.650790 15.74797 H2O - H 6.249230 -4.150350 16.60733 H2O - H 7.065690 -4.100580 15.20241 H2O - O 5.026170 -7.642100 16.98395 H2O - H 4.871950 -7.401260 17.94218 H2O - H 4.161600 -7.558730 16.48841 H2O - O 4.575510 -20.51897 11.79442 H2O - H 5.047420 -19.74483 11.37249 H2O - H 3.669570 -20.60759 11.38038 H2O - O 2.808150 -23.11162 18.65652 H2O - H 3.074830 -22.15482 18.77232 H2O - H 3.424120 -23.53918 17.99488 H2O - O 7.528120 -18.77496 13.70737 H2O - H 6.918040 -17.98993 13.81478 H2O - H 7.087890 -19.58074 14.10351 H2O - O 1.385210 -12.95092 13.03650 H2O - H 0.4281300 -13.20803 12.90269 H2O - H 1.418850 -12.09162 13.54687 H2O - O 5.430600 -3.232770 12.28117 H2O - H 4.437910 -3.332310 12.34937 H2O - H 5.850340 -4.137180 12.35773 H2O - O 1.701130 -1.550790 9.215630 H2O - H 1.693920 -1.561810 8.215710 H2O - H 0.8126100 -1.868160 9.546990 H2O - O 2.709840 -23.31782 13.63839 H2O - H 2.551360 -23.51929 12.67180 H2O - H 2.485750 -24.13006 14.17697 H2O - O 8.909850 -18.96203 10.49008 H2O - H 8.751980 -19.94335 10.38019 H2O - H 9.480250 -18.81677 11.29850 H2O - O 1.844170 -12.11197 10.37603 H2O - H 0.8848900 -12.04177 10.10244 H2O - H 1.886100 -12.44051 11.31959 H2O - O 8.623890 -7.941490 13.78881 H2O - H 8.346830 -8.889180 13.94728 H2O - H 9.509720 -7.788060 14.22672 H2O - O 6.571520 -5.545770 17.92371 H2O - H 7.566320 -5.444270 17.91498 H2O - H 6.339410 -6.464990 17.60563 H2O - O 10.58635 -1.078520 14.84590 H2O - H 10.43694 -0.6239100 15.72396 H2O - H 9.725780 -1.490820 14.54686 H2O - O 4.158450 -20.91118 7.807400 H2O - H 3.696120 -21.26808 8.619120 H2O - H 4.933080 -21.50552 7.591300 H2O - O 1.196410 -26.37285 9.613410 H2O - H 1.398530 -26.33658 10.59210 H2O - H 1.493480 -27.25848 9.256460 H2O - O 5.931250 -12.51945 12.49616 H2O - H 6.061420 -12.26531 11.53779 H2O - H 6.826750 -12.68514 12.90924 H2O - O 3.408260 -11.66414 4.561870 H2O - H 4.278860 -11.55789 4.081490 H2O - H 3.351870 -10.97239 5.281800 H2O - O 3.761980 -10.07454 10.22000 H2O - H 3.300330 -9.510570 10.90471 H2O - H 3.238230 -10.91658 10.09098 H2O - O 4.878360 -8.609550 4.775430 H2O - H 5.838950 -8.885390 4.741210 H2O - H 4.379250 -9.093150 4.056390 H2O - O 1.021720 -26.27107 16.61915 H2O - H 0.8284800 -25.29958 16.48182 H2O - H 0.2010600 -26.79682 16.39530 H2O - O 7.145320 -25.60204 13.13380 H2O - H 8.118090 -25.54363 12.90948 H2O - H 6.719260 -24.71626 12.94976 H2O - O 3.874880 -19.85929 5.156230 H2O - H 4.088880 -20.08197 6.107350 H2O - H 4.704680 -19.52410 4.710050 H2O - O 6.175640 -8.925190 1.116000 H2O - H 5.886600 -7.978460 1.257930 H2O - H 5.738590 -9.273840 0.2868800 H2O - O 6.587560 -4.544760 2.467920 H2O - H 7.473450 -4.660870 2.018790 H2O - H 6.702900 -3.937720 3.254180 H2O - O 10.76876 -7.850190 4.932260 H2O - H 10.88688 -7.450220 5.841150 H2O - H 11.51478 -8.494850 4.765340 H2O - O 6.530340 -3.095870 8.072250 H2O - H 7.400570 -3.577780 7.969990 H2O - H 6.601120 -2.465000 8.844900 H2O - O 7.318890 -25.23223 2.544070 H2O - H 8.061730 -24.93301 1.945180 H2O - H 6.700560 -25.81866 2.020830 H2O - O 9.289260 -24.65405 0.9927900 H2O - H 9.957210 -25.10656 0.4019600 H2O - H 9.473640 -23.67120 0.9925200 H2O - O 5.604210 -25.18049 4.634500 H2O - H 6.178820 -25.68379 5.279870 H2O - H 6.128210 -25.01489 3.799030 H2O - O 5.869100 -15.63745 5.353040 H2O - H 5.229210 -14.91566 5.616780 H2O - H 5.792160 -16.38998 6.007090 H2O - O 8.757870 -9.640370 1.043110 H2O - H 7.786550 -9.442300 1.174670 H2O - H 8.872790 -10.12287 0.1747900 H2O - O 5.213010 -6.546630 1.255120 H2O - H 4.269960 -6.275360 1.062620 H2O - H 5.725030 -5.740690 1.552260 H2O - O 11.42507 -6.617110 7.312750 H2O - H 10.59322 -6.712850 7.859440 H2O - H 11.76038 -5.678980 7.399310 H2O - O 9.372410 -5.236370 0.8516400 H2O - H 9.468210 -4.508520 1.530650 H2O - H 9.510540 -6.117710 1.303490 H2O - O 6.622110 -22.45910 5.766020 H2O - H 5.877780 -22.88480 5.251470 H2O - H 7.450260 -22.47484 5.205740 H2O - O 5.570480 -17.29207 3.339880 H2O - H 4.989470 -16.83027 2.669670 H2O - H 5.847850 -16.62946 4.035590 H2O - O 4.557700 -22.89714 1.392040 H2O - H 3.931390 -22.81098 0.6172400 H2O - H 4.328410 -23.72750 1.899900 H2O - O 5.194780 -15.65941 19.50640 H2O - H 6.148900 -15.77503 19.78263 H2O - H 5.143620 -14.92918 18.82512 H2O - O 6.787530 -15.25937 16.42440 H2O - H 7.572160 -14.77404 16.81016 H2O - H 5.948870 -14.80764 16.72865 H2O - O 9.554480 -8.135260 19.79095 H2O - H 9.153890 -7.396320 20.33271 H2O - H 9.417910 -7.933250 18.82113 H2O - O 7.729490 -22.76367 18.89756 H2O - H 7.189350 -22.77875 19.73899 H2O - H 7.695280 -21.84242 18.51009 H2O - O 8.113430 -20.52677 17.37739 H2O - H 8.231990 -19.54858 17.20682 H2O - H 7.438940 -20.88608 16.73243 H2O - O 5.587100 -18.50883 16.38955 H2O - H 5.402900 -19.22907 15.72073 H2O - H 4.807610 -18.44150 17.01233 H2O - O 1.588020 -9.641790 14.27352 H2O - H 1.592300 -9.114910 13.42359 H2O - H 2.439050 -10.16358 14.33252 H2O - O 3.893860 -25.94425 17.29847 H2O - H 2.921360 -25.73293 17.39639 H2O - H 4.091450 -26.78759 17.79819 H2O - O 5.969900 -21.30376 15.59467 H2O - H 5.220930 -20.98047 15.01628 H2O - H 5.606590 -21.96444 16.25156 H2O - O 8.483560 -13.27258 13.41248 H2O - H 8.628350 -14.04031 14.03668 H2O - H 9.066680 -13.39669 12.60963 H2O - O 6.982630 -9.597720 16.44679 H2O - H 7.156400 -9.854500 15.49607 H2O - H 6.174380 -9.009720 16.47834 H2O - O 9.067820 -7.016670 16.99464 H2O - H 9.795770 -6.755170 16.36083 H2O - H 8.499160 -7.715300 16.56042 H2O - O 9.440020 -3.445570 12.09976 H2O - H 8.987740 -2.651760 12.50635 H2O - H 10.30300 -3.149220 11.69056 H2O - O 7.299780 -1.769450 13.20517 H2O - H 6.640460 -2.482720 12.96740 H2O - H 6.799800 -0.9440500 13.46736 H2O - O 6.973610 -26.39134 6.560930 H2O - H 7.942920 -26.22710 6.743840 H2O - H 6.666490 -27.16032 7.121590 H2O - O 2.359600 -20.55525 10.22366 H2O - H 1.912420 -21.06292 9.487240 H2O - H 1.685040 -19.95868 10.65849 H2O - O 6.161530 -11.67902 9.914090 H2O - H 5.365030 -11.08323 10.01709 H2O - H 6.431380 -11.69131 8.951270 H2O - O 9.520750 -16.15188 14.26113 H2O - H 9.036090 -16.98905 14.00765 H2O - H 9.375120 -15.97854 15.23517 H2O - O 15.34176 -2.223840 13.55440 H2O - H 14.41335 -1.875500 13.42505 H2O - H 15.64000 -2.006560 14.48384 H2O - O 12.92888 -1.357480 9.241410 H2O - H 12.64163 -0.9175700 8.390550 H2O - H 13.88502 -1.636450 9.152160 H2O - O 9.416660 -25.57763 7.087670 H2O - H 9.748030 -25.23245 6.209580 H2O - H 9.415020 -24.82686 7.748240 H2O - O 11.15265 -24.60768 4.916750 H2O - H 11.54504 -25.51208 4.749170 H2O - H 11.89454 -23.96709 5.114860 H2O - O 10.94046 -25.25096 16.83818 H2O - H 11.22952 -24.40649 16.38728 H2O - H 11.75404 -25.76685 17.10642 H2O - O 5.914560 -18.70646 10.47031 H2O - H 6.828890 -19.02324 10.72259 H2O - H 5.940010 -17.71404 10.35011 H2O - O 11.23592 -12.16773 4.072760 H2O - H 11.67156 -11.26771 4.059450 H2O - H 11.00597 -12.39960 5.017940 H2O - O 12.31607 -13.53560 1.922100 H2O - H 13.23958 -13.91414 1.984050 H2O - H 12.09794 -13.07759 2.783870 H2O - O 11.27273 -12.71901 8.794430 H2O - H 12.25486 -12.61059 8.948260 H2O - H 10.83801 -12.97206 9.658710 H2O - O 8.367150 -11.59853 2.950970 H2O - H 8.692670 -11.02346 2.200410 H2O - H 9.157370 -11.94526 3.456290 H2O - O 11.45166 -0.8667900 6.921950 H2O - H 11.68940 -0.9075500 5.951470 H2O - H 10.45676 -0.8128300 7.007170 H2O - O 9.264410 -22.45387 5.003150 H2O - H 9.827800 -21.77797 5.478290 H2O - H 9.774240 -23.31203 4.942880 H2O - O 5.940710 -23.05980 13.05802 H2O - H 5.856350 -22.24482 12.48470 H2O - H 5.060030 -23.23603 13.49774 H2O - O 10.80135 -18.83050 4.095530 H2O - H 10.22766 -18.02158 3.966950 H2O - H 11.70676 -18.64655 3.712910 H2O - O 11.32211 -17.16145 7.724550 H2O - H 12.05391 -17.40593 7.088390 H2O - H 10.79984 -16.40177 7.337090 H2O - O 2.765180 -5.812080 1.233220 H2O - H 2.585370 -6.756090 1.509840 H2O - H 2.580510 -5.209020 2.009250 H2O - O 5.382390 -10.94604 2.890870 H2O - H 5.488670 -10.39309 2.064460 H2O - H 6.246000 -11.41435 3.077540 H2O - O 11.87527 -5.545050 4.080870 H2O - H 11.52292 -6.430960 4.382530 H2O - H 11.13164 -4.877030 4.108530 H2O - O 14.75470 -21.29481 4.650750 H2O - H 14.05099 -20.91942 5.253980 H2O - H 15.61930 -20.82768 4.835830 H2O - O 6.638220 -19.13733 5.051690 H2O - H 6.132150 -18.40695 4.592930 H2O - H 7.236140 -19.58201 4.384790 H2O - O 4.533460 -13.57013 6.287990 H2O - H 4.160300 -13.63066 7.213780 H2O - H 4.042160 -12.85592 5.789460 H2O - O 7.785880 -14.53886 2.803370 H2O - H 8.205010 -13.64957 2.620360 H2O - H 7.187910 -14.45445 3.600430 H2O - O 10.31976 -7.731010 2.040790 H2O - H 9.663140 -8.455990 1.832810 H2O - H 10.57177 -7.792940 3.006530 H2O - O 6.369600 -10.68118 7.055110 H2O - H 6.618640 -11.52883 6.586640 H2O - H 7.090050 -10.00505 6.900870 H2O - O 12.36389 -7.333150 0.4791000 H2O - H 11.92190 -6.921930 -0.3181100 H2O - H 11.66494 -7.537280 1.164510 H2O - O 10.02164 -3.592920 3.112350 H2O - H 10.92848 -3.259400 2.854660 H2O - H 9.373240 -2.833350 3.060970 H2O - O 11.88381 -23.74113 1.949310 H2O - H 11.09222 -24.23285 1.586540 H2O - H 12.64198 -24.38482 2.053490 H2O - O 8.482900 -18.17604 1.156930 H2O - H 7.772470 -18.87657 1.224330 H2O - H 8.135010 -17.32629 1.553030 H2O - O 9.728260 -16.46748 3.456410 H2O - H 10.32944 -16.06593 4.147320 H2O - H 9.134470 -15.75053 3.091170 H2O - O 13.39137 -4.766730 1.325220 H2O - H 13.10321 -5.724300 1.320760 H2O - H 13.27037 -4.390360 0.4066800 H2O - O 14.69760 -24.57133 2.251140 H2O - H 14.61056 -25.15411 1.443190 H2O - H 15.03252 -23.67349 1.965280 H2O - O 11.85959 -16.45125 1.325710 H2O - H 12.24811 -15.56129 1.086890 H2O - H 11.12041 -16.31284 1.984840 H2O - O 5.438250 -23.36072 17.17059 H2O - H 5.000740 -24.25560 17.08243 H2O - H 5.779530 -23.26045 18.10519 H2O - O 3.763770 -11.37878 14.46632 H2O - H 3.436110 -12.24549 14.84242 H2O - H 4.575910 -11.55615 13.91047 H2O - O 9.990160 -13.28689 18.74657 H2O - H 9.719190 -13.46240 19.69302 H2O - H 9.878140 -12.31168 18.55573 H2O - O 11.89479 -3.901130 19.00131 H2O - H 11.15802 -3.939410 18.32625 H2O - H 12.68458 -4.399500 18.64373 H2O - O 8.511940 -25.22304 17.61954 H2O - H 8.254480 -24.35324 18.04046 H2O - H 9.478870 -25.18438 17.36745 H2O - O 8.152550 -22.83036 15.25388 H2O - H 8.477150 -23.32282 16.06142 H2O - H 7.265630 -22.41868 15.46341 H2O - O 11.35689 -9.647410 16.17882 H2O - H 11.70366 -9.308160 17.05327 H2O - H 11.22815 -10.63680 16.24613 H2O - O 10.02656 -8.555480 11.05464 H2O - H 9.888630 -8.173730 11.96855 H2O - H 9.628440 -9.472360 11.02583 H2O - O 8.020410 -1.520440 16.37824 H2O - H 7.402900 -2.214860 16.00882 H2O - H 7.699000 -0.6184200 16.09002 H2O - O 3.444900 -20.28809 19.34287 H2O - H 3.424140 -19.72426 20.16850 H2O - H 3.700510 -19.71193 18.56652 H2O - O 10.11218 -19.32439 13.38366 H2O - H 9.184020 -19.10447 13.68392 H2O - H 10.13930 -20.28257 13.09877 H2O - O 9.778430 -16.18589 10.63556 H2O - H 9.831250 -16.95738 10.00152 H2O - H 10.33124 -16.39446 11.44235 H2O - O 8.487500 -10.95970 11.53056 H2O - H 9.052630 -11.75545 11.31283 H2O - H 7.692670 -10.95422 10.92375 H2O - O 10.10612 -3.676850 16.82887 H2O - H 9.315010 -3.069350 16.75748 H2O - H 10.32331 -4.030050 15.91888 H2O - O 12.74476 -1.299950 13.29349 H2O - H 12.01944 -1.026150 13.92511 H2O - H 12.37051 -1.957940 12.64005 H2O - O 2.864990 -26.16937 14.58471 H2O - H 3.745040 -25.96906 15.01528 H2O - H 2.184430 -26.32366 15.30097 H2O - O 9.717010 -25.76638 11.97636 H2O - H 10.60807 -26.21708 11.92247 H2O - H 9.080950 -26.23769 11.36538 H2O - O 12.22743 -24.80705 13.62649 H2O - H 11.63677 -24.15699 13.14845 H2O - H 11.70434 -25.23466 14.36374 H2O - O 9.360260 -18.89862 6.810090 H2O - H 9.942170 -18.24010 7.287290 H2O - H 9.244090 -18.59806 5.863430 H2O - O 12.45933 -7.672120 10.84373 H2O - H 11.57242 -8.132580 10.80689 H2O - H 13.03672 -8.139740 11.51303 H2O - O 7.597140 -5.152580 10.30776 H2O - H 7.094960 -5.778910 10.90401 H2O - H 8.140160 -4.534070 10.87573 H2O - O 11.91476 -3.532440 7.088370 H2O - H 11.89326 -2.597550 7.442660 H2O - H 12.86080 -3.771690 6.869840 H2O - O 11.41057 -22.74782 15.60864 H2O - H 10.81744 -22.60145 14.81696 H2O - H 11.58608 -21.86593 16.04621 H2O - O 11.17140 -21.40873 8.536660 H2O - H 10.62468 -22.20409 8.798380 H2O - H 10.86066 -20.61762 9.063520 H2O - O 7.678660 -21.54487 10.01493 H2O - H 7.443380 -21.38430 9.056360 H2O - H 6.859280 -21.41461 10.57319 H2O - O 9.904160 -12.64745 6.371630 H2O - H 10.61767 -12.23860 6.940610 H2O - H 9.130460 -12.89501 6.954820 H2O - O 13.35117 -8.107590 8.363160 H2O - H 12.63245 -7.536620 7.966380 H2O - H 13.15203 -8.247180 9.333140 H2O - O 11.95622 -3.062610 11.25152 H2O - H 12.16198 -2.316240 10.61859 H2O - H 12.44629 -3.881560 10.95296 H2O - O 9.465230 -6.969690 8.999980 H2O - H 8.733940 -6.573090 9.554890 H2O - H 10.07304 -7.493930 9.596420 H2O - O 15.46398 -1.394530 5.337660 H2O - H 14.90879 -0.5852300 5.145840 H2O - H 14.85516 -2.159840 5.546560 H2O - O 14.44839 -24.77257 7.427490 H2O - H 13.67039 -24.96727 8.024820 H2O - H 14.10371 -24.50209 6.528590 H2O - O 14.06650 -23.85135 4.841300 H2O - H 14.43483 -22.93382 4.991220 H2O - H 14.09133 -24.05160 3.861870 H2O - O 9.620240 -23.39272 9.298630 H2O - H 10.09894 -23.83987 10.05421 H2O - H 8.786010 -22.96955 9.652180 H2O - O 13.44151 -21.80589 11.61870 H2O - H 13.67010 -22.20165 10.72925 H2O - H 13.71717 -22.44606 12.33577 H2O - O 7.722090 -15.92340 8.267440 H2O - H 7.115380 -16.70091 8.101960 H2O - H 8.292160 -16.12438 9.064080 H2O - O 7.426910 -9.217860 4.505430 H2O - H 7.960860 -9.769980 3.865060 H2O - H 8.044820 -8.595710 4.986180 H2O - O 14.29325 -6.291020 4.448050 H2O - H 13.38822 -5.871080 4.380400 H2O - H 14.95252 -5.591290 4.723280 H2O - O 12.48609 -2.640180 2.663340 H2O - H 12.79733 -3.535900 2.345790 H2O - H 13.28458 -2.092390 2.913010 H2O - O 8.679230 -1.059500 2.362380 H2O - H 8.596630 -0.6574000 1.450510 H2O - H 8.603230 -0.3308700 3.043060 H2O - O 8.699380 -20.41263 3.402580 H2O - H 8.774780 -21.24226 3.955770 H2O - H 9.416440 -19.77393 3.681670 H2O - O 13.96599 -22.04106 2.080140 H2O - H 14.32483 -21.64175 2.923820 H2O - H 13.05904 -22.41995 2.264220 H2O - O 14.54547 -3.563370 6.518140 H2O - H 15.33943 -3.834260 5.973860 H2O - H 14.82474 -3.480330 7.474760 H2O - O 11.17575 -19.11257 16.29978 H2O - H 10.59631 -19.05931 15.48650 H2O - H 10.84419 -18.45307 16.97441 H2O - O 10.53682 -1.705750 20.07966 H2O - H 10.45625 -2.403020 20.79193 H2O - H 10.66435 -2.160110 19.19801 H2O - O 10.76238 -25.28324 20.19279 H2O - H 10.68268 -26.23550 20.48751 H2O - H 11.15051 -25.26334 19.27140 H2O - O 8.269820 -17.81179 16.87538 H2O - H 8.351300 -16.88922 17.25251 H2O - H 7.300500 -18.05035 16.81610 H2O - O 12.49979 -9.088350 18.71788 H2O - H 11.81996 -9.242610 19.43485 H2O - H 13.28548 -8.615160 19.11636 H2O - O 14.55416 -7.710260 19.33053 H2O - H 15.09380 -7.470260 20.13749 H2O - H 14.16011 -6.874890 18.94728 H2O - O 14.38286 -23.16125 17.80649 H2O - H 13.77360 -22.43252 17.49382 H2O - H 15.31097 -22.96104 17.49260 H2O - O 10.25924 -19.95611 19.10319 H2O - H 9.457950 -20.15019 18.53726 H2O - H 10.38544 -20.70797 19.75032 H2O - O 9.690140 -15.52027 17.21139 H2O - H 9.960310 -16.23169 17.86014 H2O - H 9.832190 -14.62651 17.63686 H2O - O 13.03851 -4.314930 15.12647 H2O - H 13.16139 -3.448960 15.61123 H2O - H 13.22043 -4.167680 14.15424 H2O - O 14.24701 -6.077350 16.95506 H2O - H 13.94297 -5.447020 16.24074 H2O - H 14.65894 -6.879170 16.52216 H2O - O 9.649230 -22.99030 13.02134 H2O - H 8.929330 -22.88449 13.70731 H2O - H 9.532870 -23.87344 12.56688 H2O - O 14.92800 -17.68676 16.12271 H2O - H 14.65919 -17.80959 15.16738 H2O - H 14.78202 -18.54721 16.61088 H2O - O 12.30657 -21.29005 17.87663 H2O - H 11.98892 -21.25031 18.82401 H2O - H 11.72535 -20.69865 17.31767 H2O - O 12.31255 -13.58406 13.03947 H2O - H 12.90287 -13.24412 13.77157 H2O - H 11.89378 -14.44219 13.33653 H2O - O 12.17656 -8.437620 13.90302 H2O - H 13.01048 -8.866150 13.55527 H2O - H 11.78717 -9.022630 14.61446 H2O - O 13.30650 -1.766210 16.55527 H2O - H 12.88221 -1.066620 15.98034 H2O - H 12.83475 -1.787370 17.43675 H2O - O 13.95690 -22.52851 8.966740 H2O - H 13.15377 -22.42697 8.379660 H2O - H 14.54291 -23.24518 8.588620 H2O - O 15.00353 -16.37457 9.642530 H2O - H 14.27261 -17.05692 9.655350 H2O - H 15.06010 -15.94714 10.54481 H2O - O 12.07464 -19.36507 11.66777 H2O - H 12.56073 -20.23203 11.55782 H2O - H 11.52142 -19.40999 12.49959 H2O - O 14.20645 -9.253820 12.37477 H2O - H 15.05446 -8.833890 12.05145 H2O - H 14.08564 -10.13185 11.91166 H2O - O 11.58033 -25.56968 9.269170 H2O - H 11.54825 -26.56387 9.371930 H2O - H 10.91937 -25.29731 8.569920 H2O - O 11.77986 -16.75474 12.63686 H2O - H 11.05828 -16.80016 13.32770 H2O - H 12.09953 -17.68253 12.44448 H2O - O 15.19105 -8.424190 6.192500 H2O - H 14.65747 -7.891170 5.535850 H2O - H 14.71544 -8.419670 7.072150 H2O - O 5.775240 -17.93490 7.333300 H2O - H 6.308930 -18.41638 6.638070 H2O - H 5.453270 -18.59881 8.008260 H2O - O 12.57711 -9.780920 4.522420 H2O - H 13.26946 -10.40032 4.152290 H2O - H 12.61172 -9.820060 5.521060 H2O - O 13.28310 -17.71394 3.507780 H2O - H 13.96257 -18.36227 3.164290 H2O - H 12.90325 -17.20648 2.734340 H2O - O 14.36866 -11.60628 3.399890 H2O - H 14.98415 -11.96976 4.099220 H2O - H 14.91333 -11.30689 2.616500 H2O - O 13.07446 -11.60511 6.492030 H2O - H 13.71466 -12.11706 5.919280 H2O - H 13.51226 -11.41218 7.370160 H2O - O 14.65532 -7.841110 1.889310 H2O - H 13.81772 -7.940500 1.352140 H2O - H 14.42837 -7.407410 2.761320 H2O - O 7.428080 -20.82611 7.647450 H2O - H 7.085940 -21.35790 6.872760 H2O - H 8.050080 -20.12221 7.304470 H2O - O 14.09516 -27.17491 1.012650 H2O - H 13.67486 -27.71324 0.2822100 H2O - H 15.08679 -27.29771 0.9726200 H2O - O 7.813290 -16.16503 20.40690 H2O - H 7.912990 -17.15159 20.53641 H2O - H 7.969350 -15.70847 21.28280 H2O - O 14.67632 -4.672140 19.07393 H2O - H 15.25918 -3.882320 19.26488 H2O - H 14.73258 -4.884790 18.09842 H2O - O 13.54873 -25.73288 17.62765 H2O - H 13.91340 -24.81867 17.45095 H2O - H 14.09224 -26.16182 18.34918 H2O - O 13.57818 -16.27984 18.07148 H2O - H 14.07724 -16.79327 17.37339 H2O - H 12.61679 -16.55386 18.04617 H2O - O 14.11291 -12.53993 19.92884 H2O - H 13.48129 -12.77653 20.66713 H2O - H 15.04181 -12.77920 20.21147 H2O - O 14.70135 -23.55966 13.37803 H2O - H 15.48187 -23.88194 13.91368 H2O - H 13.91278 -24.14156 13.57691 H2O - O 12.96740 -18.07740 9.618030 H2O - H 12.55611 -18.59314 10.36960 H2O - H 12.24191 -17.78029 8.997230 H2O - O 11.32288 -12.43714 16.17092 H2O - H 11.90524 -13.00455 16.75307 H2O - H 10.37793 -12.51420 16.48894 H2O - O 13.87710 -11.83580 14.61187 H2O - H 13.80793 -11.11029 13.92715 H2O - H 13.26127 -11.62191 15.37016 H2O - O 14.28294 -26.81952 11.24228 H2O - H 14.88782 -26.02676 11.31745 H2O - H 13.89523 -27.01459 12.14318 H2O - O 10.81382 -22.27248 20.53919 H2O - H 11.06159 -21.82659 21.39930 H2O - H 11.36990 -23.09674 20.43259 H2O - O 11.22768 -15.10123 5.582460 H2O - H 12.20718 -14.90037 5.597740 H2O - H 10.72225 -14.24478 5.687550 H2O - O 14.57505 -11.38078 8.748190 H2O - H 15.30897 -10.71969 8.592240 H2O - H 14.89599 -12.28769 8.475220 H2O - O 13.59397 -5.208950 10.79267 H2O - H 13.25625 -6.136680 10.95157 H2O - H 14.53053 -5.262730 10.44631 H2O - O 14.39551 -15.21380 12.46961 H2O - H 13.47208 -14.83490 12.53048 H2O - H 14.38247 -16.15024 12.82018 H2O - O 12.08231 -20.90736 5.986560 H2O - H 11.93316 -21.20294 6.930160 H2O - H 11.41979 -20.19171 5.765380 H2O - O 10.35192 -13.62317 11.12371 H2O - H 11.18486 -13.72226 11.66812 H2O - H 10.05061 -14.53008 10.82921 H2O - O 14.96237 -19.82921 8.531920 H2O - H 14.53368 -19.48343 9.366590 H2O - H 14.69100 -20.78295 8.402550 H2O - O 13.96991 -14.93319 5.137940 H2O - H 14.09277 -15.13916 4.167130 H2O - H 14.07171 -15.77913 5.661400 H2O - O 15.01213 -17.94103 20.42735 H2O - H 14.22017 -17.84914 19.82373 H2O - H 15.80907 -17.54042 19.97525 H2O - O 14.73968 -24.02077 20.44569 H2O - H 14.63257 -23.76171 19.48578 H2O - H 13.86576 -23.88913 20.91359 H2O - O 10.83594 -17.31650 18.84269 H2O - H 10.72918 -18.29586 19.01433 H2O - H 11.21589 -16.88621 19.66153 H2O - O 13.56947 -13.27507 17.38700 H2O - H 13.30765 -14.23983 17.41303 H2O - H 13.77879 -12.97361 18.31722 H2O - O 13.47069 -17.57833 6.142260 H2O - H 13.51738 -17.62648 5.144510 H2O - H 14.17740 -18.17262 6.526170 H2O - O 14.78684 -20.14344 17.20919 H2O - H 15.03963 -20.64328 16.38078 H2O - H 13.88105 -20.44753 17.50428 H2O - O 13.63522 -11.77289 11.52891 H2O - H 13.54415 -11.81739 10.53406 H2O - H 13.12189 -12.53006 11.93287 H2O - O 1.560860 -7.773660 4.515640 H2O - H 1.926860 -8.172250 3.674710 H2O - H 0.6546900 -7.396330 4.324630 H2O - O 2.654080 -8.263640 11.84774 H2O - H 1.846080 -7.813420 11.46767 H2O - H 3.100510 -7.637090 12.48659 H2O - O 0.5452100 -20.61945 3.104590 H2O - H 1.322570 -20.18890 2.645960 H2O - H 0.2243000 -20.01231 3.831500 H2O - O 1.898180 -1.733710 6.543830 H2O - H 2.864230 -1.475390 6.548560 H2O - H 1.830910 -2.724280 6.424530 H2O - O 1.439510 -15.77085 19.01463 H2O - H 1.570050 -15.91453 19.99560 H2O - H 0.6189400 -16.26304 18.72407 H2O - O 2.377810 -10.77391 17.77512 H2O - H 2.864050 -11.29611 17.07449 H2O - H 1.910990 -10.00557 17.33725 H2O - O 4.793150 -4.004450 19.12513 H2O - H 5.482010 -4.640880 18.77810 H2O - H 5.196000 -3.467550 19.86637 H2O - O 1.568920 -4.252730 14.83631 H2O - H 1.826990 -5.080870 15.33390 H2O - H 2.355330 -3.635600 14.80957 H2O - O 2.723350 -4.022680 17.57328 H2O - H 3.488250 -4.089460 18.21397 H2O - H 3.081210 -3.792390 16.66835 H2O - O 6.011310 -8.002960 10.48201 H2O - H 6.178840 -7.984620 9.496310 H2O - H 5.221810 -8.589410 10.66301 H2O - O 3.775150 -6.267910 13.32517 H2O - H 3.366240 -5.512950 12.81250 H2O - H 4.770450 -6.203990 13.25242 H2O - O 0.8616300 -17.66105 9.472000 H2O - H 0.1711700 -18.01106 10.10505 H2O - H 1.759870 -17.99241 9.760740 H2O - O 27.21108 -24.77294 18.73985 H2O - H 28.20455 -24.80494 18.63035 H2O - H 26.98354 -24.05933 19.40241 H2O - O 26.54212 -15.21048 10.15641 H2O - H 27.03133 -15.34733 9.295050 H2O - H 25.67346 -15.70413 10.11465 H2O - O 29.16428 -13.51436 6.625670 H2O - H 29.48264 -12.59290 6.848260 H2O - H 29.80978 -13.93170 5.986020 H2O - O 28.43636 -18.84081 6.588740 H2O - H 28.02988 -19.61835 7.068540 H2O - H 28.32988 -18.02288 7.154120 H2O - O 29.38204 -10.31731 0.8221800 H2O - H 28.84892 -10.14821 -6.7900000E-03 H2O - H 28.75275 -10.43964 1.589670 H2O - O 29.31721 -22.12294 5.060640 H2O - H 30.08892 -22.20079 5.691830 H2O - H 29.55679 -21.47397 4.338530 H2O - O 28.47889 -20.59104 1.061370 H2O - H 28.41763 -21.55498 1.320370 H2O - H 27.55845 -20.25078 0.8689900 H2O - O 26.95300 -16.34883 16.90239 H2O - H 26.63637 -15.73731 16.17728 H2O - H 26.15720 -16.76563 17.34167 H2O - O 27.06502 -19.81202 16.83810 H2O - H 26.67952 -19.80044 15.91547 H2O - H 27.65842 -20.61184 16.92851 H2O - O 25.50540 -16.67214 13.71246 H2O - H 24.53047 -16.72405 13.92885 H2O - H 25.81084 -15.72719 13.82984 H2O - O 25.95644 -12.78511 11.18001 H2O - H 25.98168 -13.74571 10.90325 H2O - H 25.61235 -12.23940 10.41594 H2O - O 28.70569 -21.43659 12.55783 H2O - H 29.47747 -21.68381 13.14370 H2O - H 27.99489 -21.01719 13.12251 H2O - O 28.21626 -22.38665 10.12318 H2O - H 28.49521 -22.22924 11.07050 H2O - H 28.61535 -23.24825 9.809520 H2O - O 27.61818 -26.45586 10.69081 H2O - H 28.29911 -27.08342 10.31330 H2O - H 27.22105 -25.92445 9.942550 H2O - O 28.59946 -6.798780 3.211060 H2O - H 28.62146 -7.375170 2.394180 H2O - H 28.78454 -5.853460 2.942510 H2O - O 29.32753 -16.95992 18.28115 H2O - H 28.59203 -16.70768 17.65233 H2O - H 29.02430 -16.78377 19.21764 H2O - O 28.03193 -12.84690 15.50572 H2O - H 27.40028 -12.14139 15.82709 H2O - H 28.72662 -13.00063 16.20842 H2O - O 29.11996 -5.617780 13.82671 H2O - H 28.71513 -5.518130 14.73566 H2O - H 30.07546 -5.325510 13.86660 H2O - O 17.34375 -16.29301 16.64658 H2O - H 17.12270 -15.31777 16.64057 H2O - H 16.52560 -16.80961 16.39408 H2O - O 14.86172 -17.88862 13.42305 H2O - H 15.07579 -18.78394 13.81368 H2O - H 15.50905 -17.69667 12.68540 H2O - O 17.54356 -26.40862 8.997870 H2O - H 17.08257 -26.02457 9.797860 H2O - H 17.00754 -27.18150 8.658230 H2O - O 15.46473 -3.148140 9.122720 H2O - H 15.20796 -2.687380 9.972290 H2O - H 15.78049 -4.071620 9.340640 H2O - O 17.58647 -3.222550 7.313580 H2O - H 18.39778 -3.404600 7.869140 H2O - H 16.80386 -3.089100 7.921620 H2O - O 19.83580 -12.68725 5.482050 H2O - H 19.04210 -12.28401 5.026600 H2O - H 20.28427 -11.98179 6.030860 H2O - O 16.03941 -10.26934 1.491400 H2O - H 16.97000 -10.13583 1.832250 H2O - H 15.54159 -9.405550 1.569170 H2O - O 16.72598 -9.859620 7.983720 H2O - H 17.59739 -10.32059 7.815970 H2O - H 16.51933 -9.269080 7.203610 H2O - O 16.20317 -13.29316 0.9943900 H2O - H 17.09537 -13.61513 0.6776500 H2O - H 16.24238 -12.30073 1.110820 H2O - O 14.75560 -15.13240 2.393000 H2O - H 14.92303 -16.10437 2.228000 H2O - H 15.44287 -14.59951 1.899350 H2O - O 15.38419 -21.21042 14.64925 H2O - H 16.17532 -21.14266 14.04138 H2O - H 14.67977 -21.75993 14.19999 H2O - O 15.49939 -12.86340 5.739900 H2O - H 14.91240 -13.55311 5.315930 H2O - H 15.71728 -13.15527 6.671210 H2O - O 15.97531 -13.86119 8.392740 H2O - H 16.87162 -13.87974 8.835780 H2O - H 15.42745 -14.62052 8.743830 H2O - O 16.49394 -5.369360 10.29048 H2O - H 16.79435 -4.800630 11.05618 H2O - H 16.80766 -6.306440 10.44364 H2O - O 19.23081 -2.719050 11.06769 H2O - H 19.47254 -3.077250 10.16589 H2O - H 20.04163 -2.297990 11.47422 H2O - O 21.14391 -21.13426 10.69711 H2O - H 20.53112 -20.36122 10.53311 H2O - H 21.75724 -21.23020 9.913140 H2O - O 21.91599 -16.02550 10.21689 H2O - H 21.75178 -16.12443 9.235430 H2O - H 21.40352 -15.23420 10.55038 H2O - O 19.56534 -10.87550 8.892010 H2O - H 20.29112 -10.83204 9.578570 H2O - H 19.96246 -10.69339 7.992490 H2O - O 16.99129 -8.931240 4.175800 H2O - H 16.36234 -8.839380 4.947800 H2O - H 17.18000 -8.021910 3.804980 H2O - O 18.83947 -7.343000 11.06144 H2O - H 18.04187 -7.945980 11.04531 H2O - H 19.03448 -7.093260 12.00991 H2O - O 16.47689 -4.591280 4.877700 H2O - H 16.34577 -4.252190 3.946130 H2O - H 17.18379 -4.041900 5.323220 H2O - O 13.09787 -26.95341 4.996340 H2O - H 13.95246 -26.46132 4.830410 H2O - H 13.22380 -27.91174 4.739950 H2O - O 16.97845 -23.92076 7.558790 H2O - H 16.10842 -24.41323 7.581330 H2O - H 17.68809 -24.50364 7.954600 H2O - O 16.43472 -21.53616 0.7688000 H2O - H 16.46023 -22.17004 -4.2099999E-03 H2O - H 15.49080 -21.45839 1.089690 H2O - O 15.72152 -18.58566 2.705300 H2O - H 16.17857 -17.86897 2.178550 H2O - H 16.38393 -18.99583 3.332190 H2O - O 18.09553 -19.61162 3.366600 H2O - H 19.00739 -19.23762 3.535790 H2O - H 18.18070 -20.40761 2.767310 H2O - O 18.53221 -23.19792 19.07880 H2O - H 18.89927 -23.36563 18.16385 H2O - H 17.84349 -22.47517 19.02133 H2O - O 21.22538 -2.133740 14.98791 H2O - H 21.02645 -1.177500 15.20248 H2O - H 21.99706 -2.435030 15.54803 H2O - O 15.62046 -9.984820 17.98494 H2O - H 15.35310 -9.276450 18.63819 H2O - H 14.93725 -10.71477 18.00480 H2O - O 25.19599 -0.8748700 14.02334 H2O - H 24.44788 -0.3763500 14.46131 H2O - H 25.07084 -0.8364800 13.03195 H2O - O 19.27037 -17.66936 15.32163 H2O - H 18.60201 -17.08974 15.78783 H2O - H 19.08167 -18.62464 15.54930 H2O - O 18.07778 -8.994990 14.68198 H2O - H 17.65527 -9.726640 14.14702 H2O - H 18.04350 -9.243630 15.64997 H2O - O 19.33396 -4.124440 15.64311 H2O - H 19.75953 -3.375480 15.13523 H2O - H 19.43213 -4.967730 15.11468 H2O - O 21.19932 -1.673400 12.41107 H2O - H 21.04681 -1.825220 13.38764 H2O - H 22.10450 -2.022760 12.16898 H2O - O 16.04382 -24.62514 11.22771 H2O - H 16.84083 -24.02699 11.14406 H2O - H 15.40122 -24.21572 11.87536 H2O - O 20.31460 -16.97385 13.01235 H2O - H 19.85873 -17.19308 13.87497 H2O - H 21.30394 -17.01220 13.15283 H2O - O 22.54438 -8.287550 13.27140 H2O - H 23.19704 -7.593110 13.57436 H2O - H 22.30168 -8.106530 12.31833 H2O - O 24.11951 -4.198450 9.216750 H2O - H 24.08761 -4.578090 8.292160 H2O - H 24.29207 -4.941390 9.863490 H2O - O 19.38260 -6.885400 4.517580 H2O - H 18.65425 -6.996630 5.193690 H2O - H 19.09120 -6.210940 3.839200 H2O - O 21.68628 -5.773140 4.449410 H2O - H 21.87213 -5.680310 3.471230 H2O - H 20.89189 -6.368350 4.570590 H2O - O 17.28427 -3.118730 17.47067 H2O - H 17.64289 -2.237450 17.77847 H2O - H 17.93216 -3.521240 16.82397 H2O - O 16.73434 -18.61049 11.43941 H2O - H 17.01079 -19.44397 11.91784 H2O - H 17.55542 -18.12231 11.14360 H2O - O 25.18928 -21.61665 13.28732 H2O - H 24.21125 -21.40880 13.30352 H2O - H 25.34756 -22.36846 12.64722 H2O - O 16.33154 -8.625340 10.52554 H2O - H 16.77688 -9.504760 10.69375 H2O - H 16.04875 -8.586350 9.567150 H2O - O 22.35228 -7.195330 10.88447 H2O - H 23.12440 -6.561590 10.93139 H2O - H 21.54200 -6.692980 10.58263 H2O - O 17.68272 -11.67332 4.331280 H2O - H 17.60971 -10.68447 4.461090 H2O - H 16.92893 -12.11760 4.815450 H2O - O 27.59005 -5.850890 7.898540 H2O - H 28.33898 -6.235790 7.359140 H2O - H 27.88821 -5.768250 8.849470 H2O - O 17.67193 -6.694440 6.805590 H2O - H 17.91008 -6.466760 7.749750 H2O - H 16.76281 -6.328720 6.606250 H2O - O 19.04318 -3.233490 4.853960 H2O - H 18.47568 -2.822160 5.567230 H2O - H 20.00481 -3.125570 5.106180 H2O - O 17.47830 -16.94484 8.722310 H2O - H 16.64117 -16.71200 9.217280 H2O - H 17.74549 -16.16406 8.157510 H2O - O 16.35124 -18.07079 6.208250 H2O - H 16.76082 -18.94171 5.936680 H2O - H 15.95150 -18.17372 7.119080 H2O - O 19.65231 -12.15094 2.125570 H2O - H 18.93633 -12.22386 2.819880 H2O - H 20.16893 -13.00692 2.105460 H2O - O 23.23309 -11.60203 3.178990 H2O - H 23.36478 -12.57559 3.365630 H2O - H 22.46770 -11.26975 3.730140 H2O - O 21.34494 -5.566400 1.611350 H2O - H 20.56785 -5.006880 1.899560 H2O - H 21.00130 -6.357430 1.105210 H2O - O 19.94676 -6.414130 8.708030 H2O - H 19.52894 -6.796580 9.532140 H2O - H 20.46303 -7.134800 8.245300 H2O - O 19.44486 -0.7679900 0.9873100 H2O - H 19.01241 -0.2193500 0.2717900 H2O - H 18.76667 -0.9651100 1.695280 H2O - O 19.29570 -27.00491 6.800190 H2O - H 18.66811 -26.72956 7.528420 H2O - H 20.08349 -27.46369 7.211180 H2O - O 18.91077 -23.91749 3.512790 H2O - H 17.93350 -23.71397 3.572260 H2O - H 19.02898 -24.90776 3.439410 H2O - O 20.25405 -19.17692 5.482880 H2O - H 19.86952 -19.19599 6.405800 H2O - H 20.44843 -20.11502 5.196210 H2O - O 20.55899 -14.46507 3.581880 H2O - H 20.80083 -15.36756 3.938290 H2O - H 20.46470 -13.83106 4.349430 H2O - O 19.30237 -21.20277 1.152490 H2O - H 19.78268 -21.92657 0.6571000 H2O - H 18.35012 -21.18210 0.8478800 H2O - O 20.69231 -9.521980 1.354940 H2O - H 20.41121 -10.47091 1.498190 H2O - H 20.99252 -9.140220 2.229090 H2O - O 23.66109 -26.26179 1.180770 H2O - H 23.17924 -27.12497 1.331570 H2O - H 23.82058 -25.82386 2.065520 H2O - O 17.58150 -16.88314 19.86345 H2O - H 17.31468 -16.33300 19.07215 H2O - H 18.12750 -16.31585 20.47995 H2O - O 16.90742 -20.72361 18.82165 H2O - H 17.17760 -20.06635 19.52523 H2O - H 15.99900 -20.47749 18.48372 H2O - O 16.82374 -11.73434 14.50960 H2O - H 15.94090 -11.35652 14.78861 H2O - H 16.71740 -12.17553 13.61851 H2O - O 20.69837 -5.209640 17.58470 H2O - H 20.24032 -4.719710 16.84297 H2O - H 21.35327 -5.853200 17.18854 H2O - O 19.25176 -26.42964 19.60962 H2O - H 19.39307 -25.44104 19.66163 H2O - H 20.06576 -26.85005 19.20881 H2O - O 16.21268 -13.17741 12.15630 H2O - H 15.46791 -12.77942 11.62064 H2O - H 15.90683 -14.05248 12.53143 H2O - O 21.91962 -7.642190 7.099570 H2O - H 21.84306 -6.924370 6.407560 H2O - H 22.88701 -7.856190 7.235060 H2O - O 18.50364 -6.151690 13.90970 H2O - H 18.23099 -7.051820 14.24945 H2O - H 17.70724 -5.708820 13.49785 H2O - O 23.64867 -2.211290 16.38767 H2O - H 23.98272 -1.458250 15.82080 H2O - H 23.82083 -1.991640 17.34794 H2O - O 17.56432 -26.84382 15.48500 H2O - H 18.26059 -26.77891 16.19984 H2O - H 16.66715 -26.67722 15.89407 H2O - O 18.81731 -19.27113 7.862700 H2O - H 18.42314 -19.95845 8.472800 H2O - H 18.48992 -18.36829 8.141460 H2O - O 19.92234 -24.53137 16.87408 H2O - H 20.19443 -25.25133 16.23562 H2O - H 20.74607 -24.10313 17.24566 H2O - O 16.27468 -13.45264 16.85135 H2O - H 16.39521 -13.15877 15.90314 H2O - H 15.29862 -13.44478 17.06871 H2O - O 22.20941 -7.001680 16.42462 H2O - H 21.68921 -7.767930 16.80181 H2O - H 22.50575 -7.238790 15.49944 H2O - O 24.28753 -3.790270 14.30736 H2O - H 23.70260 -3.621580 13.51401 H2O - H 24.11665 -3.079450 14.98966 H2O - O 17.17863 -3.821260 12.30133 H2O - H 17.94452 -3.425750 11.79439 H2O - H 16.63655 -3.079080 12.69545 H2O - O 17.26980 -21.40971 8.779460 H2O - H 16.57651 -20.69296 8.854390 H2O - H 16.86824 -22.19781 8.312940 H2O - O 20.18209 -14.07480 11.75072 H2O - H 19.79470 -14.96626 11.98573 H2O - H 20.58798 -13.67407 12.57211 H2O - O 20.54233 -19.41795 18.20813 H2O - H 19.93303 -19.61965 17.44127 H2O - H 20.12018 -18.71218 18.77706 H2O - O 17.64676 -11.10828 11.02134 H2O - H 18.28819 -11.04724 10.25659 H2O - H 17.65527 -12.04395 11.37411 H2O - O 24.21175 -8.263490 8.382780 H2O - H 24.79028 -8.729870 9.051970 H2O - H 24.48178 -7.301620 8.339360 H2O - O 24.78240 -6.129370 10.90782 H2O - H 25.30402 -5.715200 11.65373 H2O - H 25.13109 -7.052460 10.74560 H2O - O 21.42040 -8.736700 3.909290 H2O - H 22.36190 -8.421660 4.029010 H2O - H 20.80249 -7.962510 4.046490 H2O - O 23.46442 -3.040520 11.84006 H2O - H 23.64013 -3.801380 11.21538 H2O - H 24.01651 -2.256840 11.55539 H2O - O 24.21125 -4.574340 4.948460 H2O - H 24.38142 -3.984780 4.158850 H2O - H 23.40900 -5.140720 4.759760 H2O - O 26.52412 -19.58777 14.25636 H2O - H 26.47584 -18.67049 13.86105 H2O - H 26.01472 -20.21767 13.67006 H2O - O 25.57675 -23.05469 11.11388 H2O - H 26.49399 -22.80441 10.80398 H2O - H 24.90566 -22.64297 10.49733 H2O - O 18.79530 -13.61344 9.460420 H2O - H 19.09359 -12.70684 9.161910 H2O - H 19.34416 -13.88867 10.24973 H2O - O 23.00741 -13.46779 7.168250 H2O - H 23.00455 -13.07339 8.087190 H2O - H 22.69934 -12.77237 6.519040 H2O - O 23.96437 -14.08644 4.408510 H2O - H 24.06300 -15.06767 4.242780 H2O - H 23.60994 -13.95075 5.333690 H2O - O 24.88272 -5.797170 7.194000 H2O - H 24.65995 -5.579320 6.243780 H2O - H 25.84417 -5.576110 7.357550 H2O - O 20.05685 -3.812010 8.714670 H2O - H 20.79927 -3.504460 8.119500 H2O - H 20.14796 -4.797310 8.859240 H2O - O 25.58681 -6.643340 3.190260 H2O - H 26.56257 -6.692200 2.976970 H2O - H 25.41755 -5.821830 3.734760 H2O - O 21.73597 -1.449390 2.799610 H2O - H 21.67239 -0.6861900 3.442640 H2O - H 21.25114 -1.203710 1.960220 H2O - O 22.00675 -23.06306 5.751800 H2O - H 22.15485 -24.00936 5.464440 H2O - H 22.70951 -22.48674 5.334690 H2O - O 20.33513 -26.45442 4.403230 H2O - H 20.05308 -26.59194 5.352730 H2O - H 21.32223 -26.29591 4.380880 H2O - O 19.79877 -18.45385 10.74070 H2O - H 19.81024 -17.79380 11.49183 H2O - H 19.94241 -17.96447 9.880540 H2O - O 17.98133 -16.60126 4.782320 H2O - H 18.60069 -16.14296 5.419780 H2O - H 17.41569 -17.24867 5.293110 H2O - O 24.98997 -9.565050 1.511990 H2O - H 24.19096 -10.10117 1.784320 H2O - H 24.79757 -8.597020 1.672890 H2O - O 15.82086 -3.968260 2.412310 H2O - H 16.48533 -4.706910 2.298830 H2O - H 14.91901 -4.302270 2.138250 H2O - O 17.09223 -1.248090 2.827430 H2O - H 16.77741 -1.046330 3.754890 H2O - H 16.67882 -2.107840 2.527560 H2O - O 25.84238 -15.99268 1.980920 H2O - H 26.74134 -16.35184 1.730160 H2O - H 25.48440 -15.45887 1.214820 H2O - O 17.23668 -20.69888 5.671830 H2O - H 17.88870 -20.34966 4.998830 H2O - H 17.74362 -21.04151 6.462790 H2O - O 24.12518 -16.85089 3.823810 H2O - H 24.73535 -16.61420 3.067720 H2O - H 24.67918 -17.11401 4.613650 H2O - O 28.37093 -17.64803 1.705900 H2O - H 28.83743 -17.44483 2.566760 H2O - H 28.64690 -18.55850 1.397870 H2O - O 24.40553 -21.51492 1.657280 H2O - H 23.65779 -22.17877 1.643200 H2O - H 24.01791 -20.59353 1.628980 H2O - O 20.79812 -18.77301 1.616730 H2O - H 20.14556 -19.52760 1.547770 H2O - H 20.29141 -17.91131 1.643690 H2O - O 18.91943 -16.84241 2.111520 H2O - H 18.56354 -16.75185 3.041650 H2O - H 19.22337 -15.94392 1.794760 H2O - O 22.83253 -12.75812 0.6647700 H2O - H 21.94912 -12.52107 0.2605600 H2O - H 23.03878 -12.10422 1.392700 H2O - O 18.53194 -5.289200 19.23455 H2O - H 19.34336 -5.217900 18.65444 H2O - H 17.91365 -4.534070 19.01661 H2O - O 17.81828 -12.27990 18.68059 H2O - H 17.21248 -12.85574 18.13157 H2O - H 17.83840 -11.36294 18.28209 H2O - O 18.35236 -9.810790 17.18741 H2O - H 17.56118 -9.435680 17.67045 H2O - H 19.18562 -9.453080 17.60898 H2O - O 22.45754 -23.54300 17.19398 H2O - H 22.52642 -22.58926 17.48663 H2O - H 23.24315 -24.04692 17.55296 H2O - O 21.96431 -21.30782 19.55521 H2O - H 21.49697 -20.68580 18.92698 H2O - H 22.43933 -20.76677 20.24920 H2O - O 20.81932 -8.936000 18.14739 H2O - H 20.48717 -8.690460 19.05810 H2O - H 20.95181 -9.926470 18.10980 H2O - O 25.05047 -8.133420 16.33363 H2O - H 24.66132 -7.323780 15.89426 H2O - H 25.97762 -7.918300 16.64043 H2O - O 22.49919 -3.438010 18.84677 H2O - H 21.73076 -4.075220 18.90574 H2O - H 22.88524 -3.484380 17.92545 H2O - O 23.92199 -26.62472 15.74829 H2O - H 23.23819 -26.26451 15.11373 H2O - H 24.45591 -25.86171 16.11262 H2O - O 18.72390 -20.13271 16.43887 H2O - H 18.05949 -20.34720 17.15480 H2O - H 18.81972 -20.92819 15.84051 H2O - O 19.13958 -14.23742 20.09703 H2O - H 20.02876 -14.41537 19.67551 H2O - H 18.73162 -13.43555 19.66049 H2O - O 19.75114 -12.28165 15.03973 H2O - H 18.78383 -12.05763 15.15857 H2O - H 20.16008 -11.61828 14.41306 H2O - O 24.18176 -10.20014 12.43421 H2O - H 23.83812 -11.10787 12.19351 H2O - H 23.43636 -9.671560 12.84039 H2O - O 25.03618 -0.9548000 11.30288 H2O - H 25.84941 -1.318030 10.84821 H2O - H 24.73574 -0.1341200 10.81684 H2O - O 19.11828 -22.57153 14.92380 H2O - H 19.56051 -23.08265 15.66082 H2O - H 19.44059 -22.92820 14.04693 H2O - O 20.45781 -23.19542 12.28170 H2O - H 21.17065 -23.28455 12.97735 H2O - H 20.62760 -22.36431 11.75215 H2O - O 22.23402 -23.58267 14.26007 H2O - H 22.40667 -23.51642 15.24283 H2O - H 22.79892 -24.31676 13.88325 H2O - O 17.21377 -21.19465 12.64691 H2O - H 17.11146 -21.72428 11.80487 H2O - H 18.15837 -21.27583 12.96493 H2O - O 21.43244 -11.08973 11.00234 H2O - H 21.96209 -11.93271 11.09646 H2O - H 21.12556 -10.80001 11.90892 H2O - O 24.27089 -6.594500 14.10588 H2O - H 25.17592 -7.016970 14.05642 H2O - H 24.38274 -5.609160 14.23475 H2O - O 26.86381 -10.21419 13.35698 H2O - H 25.88050 -10.29993 13.19653 H2O - H 27.34534 -10.37575 12.49556 H2O - O 25.15681 -1.940020 7.651980 H2O - H 24.95712 -2.492740 6.842890 H2O - H 25.23181 -2.545450 8.444340 H2O - O 18.14638 -22.92254 10.81328 H2O - H 19.10919 -23.19273 10.81479 H2O - H 18.00616 -22.23652 10.09934 H2O - O 16.87152 -24.15458 14.83420 H2O - H 17.46771 -24.95703 14.80901 H2O - H 17.43466 -23.33998 14.97313 H2O - O 22.93638 -17.83546 13.71043 H2O - H 22.86949 -18.80717 13.48394 H2O - H 22.70974 -17.71432 14.67685 H2O - O 22.69138 -20.38020 13.17978 H2O - H 22.57436 -20.77386 12.26800 H2O - H 22.51611 -21.09052 13.86149 H2O - O 20.39051 -10.09004 13.51137 H2O - H 19.64405 -9.501160 13.82125 H2O - H 21.17595 -9.517090 13.27728 H2O - O 19.56711 -8.865190 6.859850 H2O - H 20.43431 -8.394910 6.696150 H2O - H 18.83544 -8.184830 6.901890 H2O - O 28.13410 -5.477260 10.48685 H2O - H 27.81966 -4.964660 11.28584 H2O - H 28.61062 -6.299030 10.79930 H2O - O 23.66010 -0.9976700 5.349530 H2O - H 24.22111 -0.8266900 6.159490 H2O - H 24.23437 -0.9073900 4.535860 H2O - O 24.12843 -3.303620 2.330300 H2O - H 23.39277 -2.679380 2.593240 H2O - H 23.92039 -3.684170 1.429240 H2O - O 23.86226 -26.57159 9.791280 H2O - H 23.19264 -25.83843 9.909980 H2O - H 24.41855 -26.37136 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13.34148 H2O - O 2.217080 18.50543 6.134060 H2O - H 1.924660 19.27041 5.560220 H2O - H 2.872500 18.84272 6.809830 H2O - O 2.518980 23.51832 6.596150 H2O - H 2.974530 22.63211 6.511810 H2O - H 2.210450 23.63257 7.540470 H2O - O 6.235520 12.14578 11.18548 H2O - H 5.484060 12.60106 11.66299 H2O - H 7.096220 12.39440 11.62977 H2O - O 1.009270 12.70109 5.408610 H2O - H 1.490040 11.93894 4.975040 H2O - H 1.245920 12.71950 6.380030 H2O - O 1.372160 26.39076 1.836150 H2O - H 1.064990 26.16136 0.9125600 H2O - H 2.337970 26.64738 1.799230 H2O - O 2.666810 24.09399 3.034320 H2O - H 2.331190 25.00957 2.812780 H2O - H 2.593980 23.95521 4.021960 H2O - O 1.985900 2.585490 6.892500 H2O - H 1.340080 2.408910 6.149710 H2O - H 1.963900 1.813580 7.527860 H2O - O 6.559400 7.082050 1.532360 H2O - H 6.920440 7.222800 2.454230 H2O - H 5.701670 6.572090 1.597460 H2O - O 1.447140 14.72626 3.447000 H2O - H 0.9938100 14.08323 4.064260 H2O - H 2.065070 15.30321 3.981120 H2O - O 0.6598400 15.22708 0.8078400 H2O - H 0.8729200 15.09728 1.776220 H2O - H 0.1137900 16.05881 0.7075500 H2O - O 4.677390 25.82403 3.941740 H2O - H 4.264220 24.93527 3.743280 H2O - H 5.641760 25.68687 4.167940 H2O - O 2.252570 9.845250 1.092820 H2O - H 2.176190 10.81239 1.335320 H2O - H 2.808080 9.383390 1.784260 H2O - O 0.9967600 4.627170 1.983790 H2O - H 1.033840 5.601940 2.203870 H2O - H 0.1683600 4.448820 1.452800 H2O - O 5.141410 20.28028 19.70887 H2O - H 5.535500 20.82230 20.45110 H2O - H 4.151500 20.42161 19.69820 H2O - O 1.218700 22.09251 19.14013 H2O - H 1.764720 22.42221 18.36995 H2O - H 1.220830 22.78939 19.85731 H2O - O 3.350690 15.47551 19.91632 H2O - H 2.882960 16.13548 19.32839 H2O - H 2.745770 15.23637 20.67584 H2O - O 9.326000 17.51314 18.05437 H2O - H 9.358930 18.37847 18.55449 H2O - H 8.526880 17.51953 17.45323 H2O - O 2.668830 19.68924 20.07248 H2O - H 2.451830 19.04111 19.34252 H2O - H 2.137760 20.52436 19.92918 H2O - O 3.176900 26.77625 18.68884 H2O - H 2.912190 25.89170 18.30477 H2O - H 2.844400 26.83031 19.63039 H2O - O 2.218980 20.80754 15.85243 H2O - H 1.649710 20.00753 15.66293 H2O - H 2.675260 21.08492 15.00694 H2O - O 3.713540 25.24194 15.45237 H2O - H 4.654190 24.92800 15.58132 H2O - H 3.713490 26.23998 15.38981 H2O - O 7.837180 17.15832 14.29592 H2O - H 7.406390 17.33147 13.41023 H2O - H 7.951720 16.17150 14.41020 H2O - O 6.321090 21.56150 12.49390 H2O - H 7.217290 21.39434 12.90485 H2O - H 6.223300 20.97804 11.68766 H2O - O 1.823610 9.234690 13.78181 H2O - H 1.600640 9.598700 14.68613 H2O - H 2.113800 9.989820 13.19396 H2O - O 0.8220200 6.660060 14.24406 H2O - H 1.584450 6.013000 14.24716 H2O - H 1.188150 7.587900 14.17288 H2O - O 1.089660 9.651210 16.42098 H2O - H 1.962150 9.483920 16.88009 H2O - H 0.3630400 9.667910 17.10781 H2O - O 2.320650 5.081280 11.27997 H2O - H 2.359640 4.737370 10.34178 H2O - H 2.059800 6.046410 11.25795 H2O - O 4.025540 13.32503 12.22648 H2O - H 4.491630 14.15686 12.52783 H2O - H 3.123500 13.28824 12.65657 H2O - O 6.017570 22.09855 7.166270 H2O - H 5.374400 22.07737 6.400840 H2O - H 6.127340 23.04569 7.467760 H2O - O 8.816220 23.10888 14.43956 H2O - H 9.611470 22.50261 14.44354 H2O - H 8.876780 23.71328 13.64518 H2O - O 6.588410 26.45894 10.16169 H2O - H 5.994690 27.14589 10.58074 H2O - H 6.579410 25.63638 10.73031 H2O - O 7.131360 14.78850 7.190550 H2O - H 6.135690 14.86857 7.143230 H2O - H 7.365480 13.86496 7.494320 H2O - O 4.728210 12.44810 8.794130 H2O - H 4.160260 12.79831 9.538970 H2O - H 5.660990 12.32356 9.132390 H2O - O 7.728000 19.98324 7.238730 H2O - H 8.617270 20.05282 7.690790 H2O - H 7.231920 20.84131 7.371480 H2O - O 4.762920 26.45061 6.444840 H2O - H 4.761240 26.24247 5.466740 H2O - H 5.028240 25.62817 6.948030 H2O - O 9.105220 24.15154 6.500950 H2O - H 8.989110 23.15990 6.444670 H2O - H 10.05420 24.37707 6.280550 H2O - O 2.272180 11.60645 7.657500 H2O - H 3.259040 11.76491 7.688950 H2O - H 1.979180 11.22839 8.535690 H2O - O 7.771830 1.795700 9.851690 H2O - H 7.326490 2.051620 8.993680 H2O - H 7.443560 0.8922000 10.12721 H2O - O 2.278590 19.01790 2.215140 H2O - H 1.458750 18.53969 1.900220 H2O - H 2.941440 19.04641 1.466930 H2O - O 4.268870 19.43009 7.413090 H2O - H 4.671500 18.52268 7.533580 H2O - H 4.605730 19.81999 6.556060 H2O - O 4.194490 21.99136 5.031970 H2O - H 3.814220 22.31289 4.164780 H2O - H 4.712140 21.15231 4.864540 H2O - O 8.641200 0.9893600 4.007370 H2O - H 8.035580 1.756410 3.795550 H2O - H 9.588430 1.307640 3.969170 H2O - O 4.350070 1.312630 7.932440 H2O - H 5.042360 1.041970 7.263510 H2O - H 3.642660 1.843670 7.465990 H2O - O 2.465560 4.691390 8.534410 H2O - H 2.177510 3.873130 8.036940 H2O - H 2.871560 5.335460 7.886070 H2O - O 2.130400 6.152220 5.858670 H2O - H 2.535710 5.307370 5.509440 H2O - H 2.754020 6.910470 5.668480 H2O - O 1.962870 12.73282 1.421140 H2O - H 2.601540 13.22256 0.8276300 H2O - H 1.752050 13.30868 2.211030 H2O - O 7.253360 25.52901 4.874710 H2O - H 7.749060 26.39704 4.846280 H2O - H 7.686580 24.93347 5.551210 H2O - O 4.161180 26.22000 1.290110 H2O - H 4.531400 25.94914 2.178690 H2O - H 4.305160 27.20198 1.167710 H2O - O 6.189500 1.001670 1.222350 H2O - H 5.680540 1.567180 0.5733800 H2O - H 5.799940 8.0669999E-02 1.220600 H2O - O 2.982450 2.957660 2.244880 H2O - H 2.185460 3.512890 2.007130 H2O - H 3.006960 2.838970 3.237510 H2O - O 3.566070 4.069030 5.224330 H2O - H 4.376400 3.566110 4.923580 H2O - H 3.075160 3.515080 5.896740 H2O - O 2.393380 10.35089 4.790020 H2O - H 1.759380 9.670120 5.156910 H2O - H 3.329210 10.05326 4.978820 H2O - O 3.253800 7.481180 2.722210 H2O - H 3.644480 7.707160 3.614570 H2O - H 3.819110 6.776820 2.292890 H2O - O 5.036660 14.21571 17.57071 H2O - H 4.858520 14.81062 18.35452 H2O - H 4.277690 14.29899 16.92492 H2O - O 6.276530 2.576730 20.20700 H2O - H 6.078720 2.590850 19.22686 H2O - H 7.261110 2.456950 20.33450 H2O - O 2.832690 14.38440 15.91144 H2O - H 2.770700 13.56190 15.34606 H2O - H 2.599800 14.14485 16.85398 H2O - O 3.509540 10.52564 18.25945 H2O - H 4.091510 10.73363 19.04561 H2O - H 2.752810 11.17901 18.23791 H2O - O 10.93998 21.71593 14.71592 H2O - H 11.63708 22.41995 14.58021 H2O - H 11.26323 20.86106 14.31008 H2O - O 7.007260 0.7308800 15.53139 H2O - H 6.737470 1.335560 14.78201 H2O - H 7.343140 1.289250 16.28995 H2O - O 1.749790 11.88132 14.94300 H2O - H 1.483510 11.10481 15.51409 H2O - H 0.9272000 12.27695 14.53455 H2O - O 5.927250 11.36425 14.22280 H2O - H 6.192010 11.90304 15.02256 H2O - H 4.983870 11.59083 13.98054 H2O - O 6.391840 17.89821 19.41120 H2O - H 6.849930 17.66341 18.55387 H2O - H 5.922690 18.77373 19.29566 H2O - O 6.275180 24.06083 15.85829 H2O - H 6.250610 23.40840 16.61574 H2O - H 7.133690 23.94201 15.35943 H2O - O 4.965240 20.06234 17.08843 H2O - H 5.089230 19.96705 18.07613 H2O - H 3.986790 20.12586 16.89195 H2O - O 4.746000 7.665090 11.88041 H2O - H 5.176370 8.310160 11.24901 H2O - H 4.275440 6.960650 11.34906 H2O - O 2.829260 5.096590 18.85045 H2O - H 2.932740 6.050940 19.13064 H2O - H 3.489880 4.900930 18.12568 H2O - O 7.377530 9.041490 13.70635 H2O - H 7.138620 9.987090 13.92714 H2O - H 6.539260 8.539420 13.49370 H2O - O 1.308540 15.09267 12.96114 H2O - H 0.3293300 14.89613 13.01152 H2O - H 1.573330 15.61641 13.77082 H2O - O 5.578090 24.64484 12.38657 H2O - H 4.600540 24.73472 12.57712 H2O - H 5.751090 23.73145 12.01807 H2O - O 1.805420 25.66065 8.993760 H2O - H 2.009990 25.81808 8.027650 H2O - H 0.8153100 25.57174 9.102320 H2O - O 2.881630 4.799750 13.92135 H2O - H 2.544350 4.873870 12.98286 H2O - H 2.554400 3.940050 14.31356 H2O - O 8.594290 8.839100 10.34545 H2O - H 8.203700 7.918740 10.32613 H2O - H 9.428460 8.822760 10.89673 H2O - O 1.935330 15.64103 10.24143 H2O - H 1.756650 14.91094 9.581850 H2O - H 1.635390 15.33763 11.14586 H2O - O 8.855590 20.11461 13.59343 H2O - H 8.619300 19.20732 13.94129 H2O - H 9.342710 20.61615 14.30840 H2O - O 6.602430 22.28102 17.95186 H2O - H 7.566890 22.08471 17.77500 H2O - H 6.052780 21.51196 17.62563 H2O - O 10.23199 27.12031 14.82127 H2O - H 10.27499 27.91655 15.42471 H2O - H 9.285800 26.79940 14.77947 H2O - O 4.072220 7.215780 7.915690 H2O - H 3.377040 7.002590 8.602190 H2O - H 4.907080 7.506450 8.383160 H2O - O 1.155810 1.143650 9.258750 H2O - H 1.168010 1.355910 10.23589 H2O - H 1.723180 0.3360000 9.098150 H2O - O 5.944130 15.51158 12.31039 H2O - H 6.088580 15.85396 11.38200 H2O - H 6.826660 15.23848 12.69321 H2O - O 3.352070 16.50902 4.801910 H2O - H 4.086260 16.62207 4.132440 H2O - H 3.051260 17.41332 5.104850 H2O - O 3.918640 17.79524 10.41623 H2O - H 3.395240 18.27240 11.12218 H2O - H 3.329040 17.11186 9.985680 H2O - O 4.995930 19.45161 4.597800 H2O - H 5.930160 19.17299 4.820480 H2O - H 4.687740 18.93396 3.799640 H2O - O 0.9183900 2.020960 16.22060 H2O - H 0.2953200 2.483990 15.59021 H2O - H 0.3791700 1.480540 16.86650 H2O - O 6.750860 2.531410 13.53666 H2O - H 7.611280 2.487950 13.02894 H2O - H 6.279100 3.380110 13.29761 H2O - O 4.114150 8.062680 5.277080 H2O - H 4.089990 7.746420 6.225440 H2O - H 5.060650 8.273100 5.032420 H2O - O 5.979350 18.84393 0.7792100 H2O - H 5.562560 19.70391 1.073680 H2O - H 5.349220 18.37726 0.1586100 H2O - O 6.652170 23.66708 2.494050 H2O - H 7.390970 23.38093 1.883890 H2O - H 7.049670 24.14005 3.280360 H2O - O 10.51154 20.01628 5.035960 H2O - H 10.87420 20.53983 5.806910 H2O - H 11.22648 19.40386 4.698610 H2O - O 6.277270 24.55412 8.077980 H2O - H 7.224350 24.47214 8.388350 H2O - H 5.802300 25.20983 8.664870 H2O - O 7.169440 3.105950 2.544190 H2O - H 7.928510 3.185310 1.898030 H2O - H 6.394750 2.677640 2.078990 H2O - O 9.289690 3.246380 0.9129800 H2O - H 9.999220 2.886190 0.3073200 H2O - H 9.194600 4.228160 0.7484200 H2O - O 5.438830 2.428920 4.481970 H2O - H 5.911010 1.832750 5.131300 H2O - H 6.088620 2.716270 3.778260 H2O - O 5.751050 12.41890 5.452470 H2O - H 5.471920 13.31825 5.789010 H2O - H 5.833670 11.79603 6.230420 H2O - O 8.517800 18.52478 1.099410 H2O - H 7.535850 18.70058 1.029630 H2O - H 8.899050 18.45982 0.1772300 H2O - O 5.309640 21.33257 1.407700 H2O - H 4.346670 21.56384 1.269140 H2O - H 5.767970 22.10961 1.839140 H2O - O 11.57966 21.49820 7.094840 H2O - H 10.76327 21.55791 7.669250 H2O - H 11.96072 22.41577 6.981460 H2O - O 9.245280 22.81027 1.237160 H2O - H 9.665660 23.52987 1.789840 H2O - H 9.636430 21.92967 1.504620 H2O - O 6.856340 5.509500 5.507430 H2O - H 6.161500 4.928400 5.083740 H2O - H 7.687700 5.472890 4.952890 H2O - O 5.374930 10.79391 3.271720 H2O - H 5.001030 11.35119 2.530340 H2O - H 5.385630 11.33930 4.109840 H2O - O 4.215650 5.271070 1.571400 H2O - H 3.807420 5.377940 0.6648000 H2O - H 3.896110 4.410670 1.968400 H2O - O 5.069180 12.14145 19.74507 H2O - H 5.965140 12.10961 20.18806 H2O - H 4.995870 12.99492 19.22909 H2O - O 7.010770 13.18161 16.12097 H2O - H 7.942020 13.31822 16.45878 H2O - H 6.369480 13.58254 16.77519 H2O - O 9.743390 20.04841 19.75360 H2O - H 9.408730 20.77036 20.35924 H2O - H 9.542110 20.30330 18.80781 H2O - O 7.630810 4.876070 18.63665 H2O - H 7.662720 4.995130 19.62903 H2O - H 7.629190 5.777920 18.20460 H2O - O 7.646420 7.395280 17.31712 H2O - H 7.252240 8.270830 17.59648 H2O - H 7.053530 6.981700 16.62615 H2O - O 5.664000 9.516590 16.83173 H2O - H 5.369780 9.235290 15.91833 H2O - H 4.856650 9.763490 17.36766 H2O - O 1.602160 18.43488 14.55561 H2O - H 1.430260 18.68280 13.60220 H2O - H 2.452160 17.91024 14.60307 H2O - O 3.661770 2.020070 17.31971 H2O - H 2.689200 1.987980 17.08930 H2O - H 3.890870 1.210680 17.86044 H2O - O 5.729300 6.454200 15.67317 H2O - H 5.026270 6.980080 15.19441 H2O - H 5.300360 5.954820 16.42592 H2O - O 8.516700 14.55587 13.50227 H2O - H 8.933830 13.90485 14.13644 H2O - H 9.123380 14.67231 12.71590 H2O - O 7.248960 18.33988 16.60838 H2O - H 7.378520 17.82695 15.75978 H2O - H 6.450910 18.93377 16.50635 H2O - O 9.051600 21.02990 17.22109 H2O - H 9.670480 21.50066 16.59230 H2O - H 8.856330 20.11883 16.85799 H2O - O 9.528100 24.42312 12.20787 H2O - H 9.215630 25.30241 12.56733 H2O - H 10.33958 24.57646 11.64397 H2O - O 7.693330 26.23295 13.33426 H2O - H 6.900500 25.62361 13.34506 H2O - H 7.412760 27.13150 13.67173 H2O - O 6.839850 1.407450 6.693530 H2O - H 7.714850 1.885870 6.619460 H2O - H 7.009690 0.4737600 7.008770 H2O - O 1.986350 7.652420 10.17308 H2O - H 1.479540 7.603180 9.312430 H2O - H 1.561560 8.344110 10.75713 H2O - O 6.589810 16.24310 9.759840 H2O - H 5.777100 16.82577 9.760680 H2O - H 6.677670 15.81528 8.860260 H2O - O 9.570560 11.74787 14.23163 H2O - H 9.337660 10.78019 14.13494 H2O - H 9.559510 11.98566 15.20288 H2O - O 15.29269 25.65097 14.05904 H2O - H 14.35541 25.94175 13.86681 H2O - H 15.66970 26.23566 14.77738 H2O - O 13.07195 26.93843 9.251940 H2O - H 13.13786 27.20850 8.291360 H2O - H 13.60390 27.58079 9.803680 H2O - O 9.414820 2.679680 6.942700 H2O - H 10.27508 2.652940 6.433540 H2O - H 9.524990 3.288720 7.728160 H2O - O 11.36651 3.080250 5.324870 H2O - H 12.23564 2.746750 5.690090 H2O - H 11.52654 3.950080 4.858200 H2O - O 10.99860 2.900390 16.80198 H2O - H 11.06499 3.704410 16.21108 H2O - H 11.91821 2.540610 16.95972 H2O - O 6.034830 9.463390 10.31710 H2O - H 6.976070 9.130140 10.26235 H2O - H 6.047960 10.41414 10.62679 H2O - O 10.83753 15.83904 4.066210 H2O - H 11.67242 16.28121 4.394000 H2O - H 10.40673 15.35899 4.830390 H2O - O 12.44400 14.47417 1.882960 H2O - H 13.28577 14.00738 2.154150 H2O - H 12.17515 15.10221 2.613220 H2O - O 10.91329 15.16951 8.655470 H2O - H 11.44401 16.00225 8.497760 H2O - H 10.69919 15.10454 9.630120 H2O - O 8.339960 16.23491 3.025820 H2O - H 8.346930 16.60594 2.097220 H2O - H 9.281460 16.04131 3.301680 H2O - O 11.11318 27.04176 7.079840 H2O - H 11.60947 27.70826 6.523530 H2O - H 10.16333 27.34141 7.169260 H2O - O 9.653000 5.471670 4.712920 H2O - H 10.28811 6.164140 5.055180 H2O - H 9.410510 4.858360 5.464620 H2O - O 5.485700 4.890750 13.22084 H2O - H 5.783840 5.657390 13.78951 H2O - H 4.529880 4.686430 13.43218 H2O - O 10.62761 9.326690 4.240340 H2O - H 10.23006 10.21164 3.997790 H2O - H 11.55871 9.282520 3.878260 H2O - O 11.27054 10.78579 7.626020 H2O - H 12.11770 10.46434 7.202940 H2O - H 10.69508 11.19845 6.919940 H2O - O 2.509710 22.22251 1.128520 H2O - H 1.941310 21.61774 1.686350 H2O - H 2.687430 23.06145 1.642920 H2O - O 5.702280 17.02560 3.012750 H2O - H 5.785170 17.55863 2.170720 H2O - H 6.592830 16.62523 3.228700 H2O - O 12.05244 22.54306 3.933360 H2O - H 11.72914 21.70023 4.363610 H2O - H 11.26148 23.10852 3.699620 H2O - O 14.42392 6.635200 4.995430 H2O - H 13.72488 7.055500 5.573950 H2O - H 15.31505 7.018670 5.238000 H2O - O 6.547770 8.985450 4.740440 H2O - H 6.201710 9.652310 4.080480 H2O - H 7.285620 8.463200 4.312870 H2O - O 4.651110 14.78920 6.390790 H2O - H 4.073550 14.72751 7.204810 H2O - H 4.181370 15.34478 5.704730 H2O - O 7.671850 13.44616 3.346760 H2O - H 7.513960 14.43310 3.378780 H2O - H 7.066430 13.00219 4.007350 H2O - O 10.00497 20.39116 2.005850 H2O - H 9.403870 19.67995 1.641340 H2O - H 9.851630 20.46778 2.991050 H2O - O 6.403400 17.70666 7.119290 H2O - H 7.111980 17.00141 7.142480 H2O - H 6.840520 18.59757 6.995970 H2O - O 12.37132 20.56930 0.6112000 H2O - H 12.00851 20.13063 -0.2109500 H2O - H 11.65781 20.57915 1.311780 H2O - O 9.972390 24.52421 2.969350 H2O - H 10.87336 24.91952 2.790520 H2O - H 9.273350 25.13933 2.604690 H2O - O 12.02797 4.279300 1.448750 H2O - H 11.14810 3.838600 1.626540 H2O - H 12.76070 3.641470 1.685980 H2O - O 8.364190 9.705500 1.151710 H2O - H 7.846980 8.849770 1.166020 H2O - H 7.999040 10.31361 1.856600 H2O - O 9.668140 11.64787 3.338290 H2O - H 10.32817 12.03235 3.983690 H2O - H 8.917980 12.29843 3.219870 H2O - O 13.85630 23.23455 0.9943000 H2O - H 13.17827 22.54183 1.240080 H2O - H 13.68555 23.53247 5.5110000E-02 H2O - O 14.49926 3.029600 2.099200 H2O - H 14.65128 2.327100 1.403940 H2O - H 15.22177 3.716960 2.024980 H2O - O 11.81042 11.39349 1.277180 H2O - H 11.76518 12.39246 1.280090 H2O - H 10.89459 11.02976 1.447330 H2O - O 5.075540 4.397210 17.18931 H2O - H 4.543330 3.553860 17.26355 H2O - H 5.975990 4.246010 17.59715 H2O - O 3.671200 16.25714 14.02779 H2O - H 3.669880 15.58825 14.77116 H2O - H 4.560350 16.22840 13.57109 H2O - O 10.03196 14.75138 18.73805 H2O - H 10.22285 14.70600 19.71861 H2O - H 9.900890 15.70860 18.48006 H2O - O 11.91450 24.31630 19.12040 H2O - H 11.28583 24.04481 18.39165 H2O - H 12.77464 23.81958 19.00450 H2O - O 8.423080 2.758020 17.31238 H2O - H 8.207680 3.698250 17.57614 H2O - H 9.339700 2.738150 16.91311 H2O - O 8.265140 4.971990 15.17972 H2O - H 8.093860 4.044550 15.51216 H2O - H 7.387940 5.434970 15.05250 H2O - O 11.99937 18.06782 15.98526 H2O - H 12.16476 18.40289 16.91282 H2O - H 11.26045 17.39462 16.01366 H2O - O 9.621560 19.54695 11.00309 H2O - H 9.414360 19.83659 11.93753 H2O - H 9.243010 18.63273 10.85853 H2O - O 8.112740 25.98101 16.60405 H2O - H 7.473580 25.24752 16.37282 H2O - H 7.784330 26.83358 16.19752 H2O - O 3.256270 7.785700 19.45937 H2O - H 2.918470 8.075460 20.35488 H2O - H 3.608320 8.586130 18.97423 H2O - O 10.14058 8.108630 13.54259 H2O - H 9.268530 8.443990 13.89905 H2O - H 10.05323 7.132060 13.34593 H2O - O 9.456220 11.74714 10.62645 H2O - H 9.061310 10.89019 10.29525 H2O - H 10.15877 11.53584 11.30599 H2O - O 8.778860 16.98389 11.31267 H2O - H 9.488460 16.28272 11.24319 H2O - H 7.981130 16.68701 10.78780 H2O - O 10.25774 24.19101 16.95423 H2O - H 9.577350 24.92328 16.92503 H2O - H 10.21054 23.67412 16.09948 H2O - O 12.64295 26.22275 13.12541 H2O - H 11.83721 26.65693 13.52824 H2O - H 12.39170 25.84166 12.23566 H2O - O 2.862610 1.881160 14.48119 H2O - H 3.781470 1.596090 14.75400 H2O - H 2.236640 1.721580 15.24454 H2O - O 9.390940 2.660580 11.89613 H2O - H 9.933700 1.866400 12.16942 H2O - H 8.718470 2.371310 11.21488 H2O - O 12.41465 3.327260 13.85643 H2O - H 11.85362 4.139170 14.01783 H2O - H 11.94469 2.530920 14.23719 H2O - O 9.502430 8.794880 6.761020 H2O - H 9.689580 9.590620 7.337020 H2O - H 9.828320 8.984700 5.834860 H2O - O 12.53470 20.02073 11.00913 H2O - H 11.55923 19.83035 11.11960 H2O - H 13.03241 19.59860 11.76681 H2O - O 8.021770 23.01806 10.54297 H2O - H 7.723140 22.26396 11.12790 H2O - H 8.646630 23.60031 11.06310 H2O - O 11.70632 24.29905 6.863220 H2O - H 11.35032 25.09284 7.356330 H2O - H 12.68433 24.43237 6.702830 H2O - O 11.31495 5.392740 15.53861 H2O - H 10.33642 5.573920 15.44036 H2O - H 11.73939 6.166220 16.00935 H2O - O 11.20292 6.828050 8.388330 H2O - H 10.85692 6.040510 8.898300 H2O - H 10.94506 7.663620 8.873440 H2O - O 7.676850 6.408780 10.15735 H2O - H 7.229850 6.593550 9.282100 H2O - H 7.040690 5.907190 10.74361 H2O - O 9.642010 15.12609 6.357270 H2O - H 10.17815 15.30950 7.181230 H2O - H 8.684740 15.00084 6.617920 H2O - O 13.49546 19.71112 8.189730 H2O - H 12.65672 20.17241 7.900360 H2O - H 13.52080 19.68732 9.189130 H2O - O 11.86447 25.07996 10.94946 H2O - H 12.14093 25.80767 10.32176 H2O - H 12.44402 24.28073 10.79022 H2O - O 9.749460 21.09471 8.892290 H2O - H 9.272210 21.75500 9.472170 H2O - H 10.01929 20.31127 9.452140 H2O - O 17.30226 26.70765 5.222130 H2O - H 17.97491 27.30125 5.663920 H2O - H 16.92103 26.08773 5.907960 H2O - O 14.10124 3.324770 7.510440 H2O - H 13.48620 2.695060 7.984980 H2O - H 13.73017 3.512280 6.600970 H2O - O 14.06307 3.967280 4.766430 H2O - H 14.28007 4.908020 5.027040 H2O - H 14.35992 3.818430 3.823170 H2O - O 9.643720 4.610430 8.872270 H2O - H 9.718950 4.114920 9.737610 H2O - H 9.033130 5.391800 9.001330 H2O - O 13.28224 5.976890 11.51302 H2O - H 13.60253 5.777990 10.58682 H2O - H 13.87703 5.508470 12.16634 H2O - O 7.929730 12.12589 8.114500 H2O - H 7.500870 11.23396 7.971210 H2O - H 8.539830 12.06600 8.904560 H2O - O 7.882910 18.99181 4.300040 H2O - H 8.020310 18.18722 3.722330 H2O - H 8.740210 19.19944 4.771150 H2O - O 14.55466 21.79365 4.482670 H2O - H 13.63603 22.12401 4.265910 H2O - H 15.06285 22.52851 4.931810 H2O - O 12.57060 25.46545 2.516140 H2O - H 13.06515 24.64665 2.224600 H2O - H 13.15392 26.26373 2.366200 H2O - O 9.067930 27.03433 2.008250 H2O - H 8.406080 27.48771 1.411260 H2O - H 8.775240 27.14821 2.957660 H2O - O 8.636500 7.409060 3.428290 H2O - H 8.989080 6.524800 3.734520 H2O - H 9.381190 8.076180 3.447600 H2O - O 14.04760 6.052580 1.857990 H2O - H 13.93353 6.343380 2.807950 H2O - H 13.24267 5.526200 1.584110 H2O - O 14.45974 24.84550 6.511510 H2O - H 15.26484 24.40836 6.110600 H2O - H 14.59185 24.91745 7.500130 H2O - O 10.95354 8.730060 16.45951 H2O - H 10.57314 8.324330 15.62844 H2O - H 10.32092 9.428020 16.79511 H2O - O 10.72004 26.29020 20.55115 H2O - H 10.67620 26.09336 21.53061 H2O - H 11.20653 25.54504 20.09500 H2O - O 10.81793 2.669180 19.95040 H2O - H 10.73226 1.918160 19.29570 H2O - H 11.05814 3.503030 19.45341 H2O - O 8.147260 10.18372 16.81129 H2O - H 8.247780 11.14394 17.07182 H2O - H 7.180950 9.933630 16.87210 H2O - O 12.19218 19.24320 18.56224 H2O - H 11.53054 18.80488 19.17060 H2O - H 12.93829 19.61598 19.11393 H2O - O 14.61074 20.51251 19.66960 H2O - H 14.85045 20.73315 20.61504 H2O - H 14.61276 21.35588 19.13228 H2O - O 14.34032 4.693160 17.66285 H2O - H 13.73068 5.484530 17.61732 H2O - H 15.10890 4.843300 17.04097 H2O - O 9.915020 8.154300 19.16747 H2O - H 9.100490 8.415810 19.68532 H2O - H 9.636370 7.879650 18.24719 H2O - O 9.774400 12.48505 17.11636 H2O - H 10.17692 11.71302 17.60824 H2O - H 9.923000 13.31824 17.64901 H2O - O 12.91914 23.59513 14.72001 H2O - H 13.03310 24.46889 15.19284 H2O - H 13.59793 23.53477 13.98816 H2O - O 14.05638 21.69700 17.20322 H2O - H 13.72484 22.09667 16.34862 H2O - H 13.76343 20.74185 17.24630 H2O - O 9.939690 5.126210 13.02475 H2O - H 9.121000 5.159310 13.59802 H2O - H 9.915270 4.289620 12.47746 H2O - O 14.60719 10.36046 15.98814 H2O - H 14.66337 10.26519 14.99428 H2O - H 14.52303 9.450420 16.39404 H2O - O 12.25554 6.718530 18.14828 H2O - H 11.78176 6.172210 18.83898 H2O - H 11.84387 7.629460 18.12105 H2O - O 12.30967 14.67343 12.80966 H2O - H 12.91065 15.27554 13.33529 H2O - H 11.98835 13.93873 13.40713 H2O - O 12.02407 19.38388 13.74690 H2O - H 12.96640 19.30163 13.42246 H2O - H 11.93964 18.89648 14.61599 H2O - O 13.21378 25.80410 16.36190 H2O - H 12.28948 25.98401 16.02528 H2O - H 13.15817 25.52603 17.32084 H2O - O 14.11338 5.671620 9.076670 H2O - H 13.15452 5.856710 8.861440 H2O - H 14.35581 4.771110 8.715690 H2O - O 15.12247 11.96945 9.472120 H2O - H 14.37620 11.30471 9.506850 H2O - H 15.27230 12.33282 10.39164 H2O - O 11.78725 8.377390 11.49910 H2O - H 12.31606 7.530250 11.44692 H2O - H 11.04506 8.252950 12.15763 H2O - O 14.49854 18.75887 12.50537 H2O - H 15.27182 19.02771 11.93113 H2O - H 14.16674 17.86618 12.20038 H2O - O 11.95634 2.111640 9.682100 H2O - H 12.78587 1.851710 10.17640 H2O - H 11.36888 1.307120 9.594640 H2O - O 11.57566 11.46253 12.48103 H2O - H 10.99091 11.75990 13.23578 H2O - H 11.87885 10.52635 12.65890 H2O - O 15.23796 19.59026 6.135300 H2O - H 14.84045 20.37915 5.666620 H2O - H 14.60538 19.28760 6.848200 H2O - O 5.757740 9.986280 7.674090 H2O - H 6.101380 9.257220 7.082160 H2O - H 5.229750 9.575040 8.417120 H2O - O 12.50724 18.33702 4.343170 H2O - H 13.27739 18.29125 3.706950 H2O - H 12.77554 17.90509 5.204240 H2O - O 13.07205 9.967120 3.401470 H2O - H 14.02180 9.798520 3.137750 H2O - H 12.61851 10.46985 2.665560 H2O - O 14.39708 16.29725 3.358510 H2O - H 14.63044 15.75924 4.168500 H2O - H 15.02492 16.05393 2.619170 H2O - O 13.03544 16.43927 6.431530 H2O - H 13.71405 15.82454 6.029550 H2O - H 13.33642 16.69335 7.350690 H2O - O 14.82717 20.14361 1.485660 H2O - H 13.90953 20.39774 1.180090 H2O - H 15.04018 20.65155 2.320300 H2O - O 7.078620 7.356300 7.604840 H2O - H 6.913390 6.570340 7.009060 H2O - H 7.916460 7.814310 7.307780 H2O - O 13.84960 0.8620100 0.7448300 H2O - H 13.07534 0.2299100 0.7134500 H2O - H 14.66115 0.3614900 1.046280 H2O - O 7.914280 11.67588 20.22541 H2O - H 8.504190 11.73144 19.41985 H2O - H 8.092100 12.46801 20.80928 H2O - O 14.73238 23.46525 19.08042 H2O - H 15.61206 23.93152 19.17396 H2O - H 14.72458 22.96418 18.21504 H2O - O 13.28448 1.992000 17.73431 H2O - H 13.90588 2.623750 17.27089 H2O - H 13.39417 2.100120 18.72238 H2O - O 13.87081 12.09416 17.85707 H2O - H 14.00026 11.26822 17.30838 H2O - H 14.08988 11.88461 18.81001 H2O - O 14.15116 15.08792 20.03186 H2O - H 13.48663 15.38968 20.71548 H2O - H 14.99501 14.82341 20.49872 H2O - O 14.90410 4.201680 13.42186 H2O - H 15.59020 3.812510 14.03652 H2O - H 14.02318 3.765840 13.60627 H2O - O 12.93732 9.910390 9.585180 H2O - H 12.44808 9.269490 10.17669 H2O - H 12.30779 10.24548 8.884170 H2O - O 10.99358 15.46613 16.23345 H2O - H 11.95904 15.46339 16.49401 H2O - H 10.49470 14.84889 16.84182 H2O - O 13.75569 16.28510 14.57265 H2O - H 13.32856 17.16100 14.79707 H2O - H 14.06576 15.85243 15.41921 H2O - O 14.20897 0.9975000 11.35649 H2O - H 14.95999 1.652510 11.43965 H2O - H 14.15059 0.4663800 12.20177 H2O - O 10.79712 5.586450 20.28760 H2O - H 10.45227 6.522150 20.21314 H2O - H 11.45456 5.545090 21.03996 H2O - O 10.82824 12.76320 5.629860 H2O - H 11.79170 12.95401 5.441900 H2O - H 10.39126 13.60283 5.952450 H2O - O 14.70648 16.46954 8.757400 H2O - H 15.33312 17.24881 8.764590 H2O - H 15.16172 15.69503 8.318200 H2O - O 13.34240 22.62129 10.91371 H2O - H 12.99507 21.68914 11.01591 H2O - H 14.20462 22.58942 10.40817 H2O - O 14.82644 12.70648 12.31423 H2O - H 13.91492 13.11431 12.26123 H2O - H 14.78235 11.89560 12.89777 H2O - O 11.98690 7.302360 5.834600 H2O - H 11.99527 7.141180 6.821490 H2O - H 11.45872 8.130880 5.648680 H2O - O 10.18404 14.55275 11.10434 H2O - H 11.04816 14.62352 11.60263 H2O - H 10.10877 13.63241 10.72053 H2O - O 15.16729 8.231580 8.650360 H2O - H 14.50483 8.833480 9.096300 H2O - H 14.80279 7.300400 8.644920 H2O - O 13.89158 13.08626 5.167330 H2O - H 14.29835 12.86268 4.281580 H2O - H 13.66514 12.23520 5.641060 H2O - O 14.98857 9.924450 20.32090 H2O - H 14.39074 10.56881 20.79777 H2O - H 15.89126 10.34149 20.21499 H2O - O 14.77072 3.822060 20.34157 H2O - H 14.82663 4.189270 19.41311 H2O - H 13.84476 3.968150 20.68979 H2O - O 10.83544 10.76469 18.98780 H2O - H 10.98169 9.781680 18.87687 H2O - H 11.13551 11.03302 19.90320 H2O - O 13.43448 14.74473 17.36658 H2O - H 13.34177 13.75272 17.28092 H2O - H 13.63024 14.96800 18.32148 H2O - O 13.66883 10.25090 6.113090 H2O - H 13.47905 10.06814 5.148420 H2O - H 14.61972 10.00819 6.305210 H2O - O 14.78964 7.947530 16.98290 H2O - H 14.95231 7.549180 16.08021 H2O - H 14.05780 7.435790 17.43294 H2O - O 13.86711 16.40719 11.37944 H2O - H 14.04062 16.16698 10.42435 H2O - H 13.24640 15.72947 11.77367 H2O - O 1.404250 20.28487 4.365610 H2O - H 1.840490 20.08678 3.487850 H2O - H 0.6170900 20.88065 4.206140 H2O - O 2.414670 19.83861 11.79101 H2O - H 1.875260 20.25434 11.05876 H2O - H 2.981860 20.54556 12.21353 H2O - O 0.6758200 7.218250 2.938310 H2O - H 1.592530 7.593550 2.801220 H2O - H 3.1169999E-02 7.975280 3.044730 H2O - O 2.010780 26.43851 6.394520 H2O - H 3.005640 26.39740 6.302040 H2O - H 1.612720 25.63999 5.942940 H2O - O 1.556200 12.22818 18.87057 H2O - H 1.593000 12.30513 19.86692 H2O - H 0.6722200 11.83957 18.61062 H2O - O 2.584210 17.27518 17.78443 H2O - H 3.389290 17.47464 17.22581 H2O - H 1.763770 17.47637 17.24926 H2O - O 4.877250 23.94041 19.10965 H2O - H 5.577270 23.36683 18.68422 H2O - H 5.326580 24.61350 19.69706 H2O - O 1.530680 23.78872 14.63560 H2O - H 1.744420 22.85076 14.90865 H2O - H 2.219920 24.40117 15.02272 H2O - O 2.649980 23.92796 17.68246 H2O - H 3.444760 23.90565 18.28895 H2O - H 2.918330 24.34958 16.81631 H2O - O 5.910790 19.78716 10.66219 H2O - H 6.073680 20.06356 9.715050 H2O - H 5.162430 19.12410 10.67937 H2O - O 3.610570 21.72216 13.45577 H2O - H 3.280330 22.44157 12.84472 H2O - H 4.609590 21.75710 13.48302 H2O - O 0.6890500 10.26768 9.438610 H2O - H 0.2315400 9.879500 10.23862 H2O - H 0.4543100 9.718890 8.636290 H2O - O 27.15938 2.935640 18.77923 H2O - H 27.90113 2.274530 18.66632 H2O - H 27.55603 3.841560 18.92746 H2O - O 26.66339 12.62769 10.20902 H2O - H 26.96504 12.34611 9.298130 H2O - H 25.89730 12.04832 10.48730 H2O - O 29.00800 14.33513 6.659270 H2O - H 29.49849 15.20017 6.764810 H2O - H 29.58306 13.70047 6.143020 H2O - O 28.19221 9.586330 6.677140 H2O - H 28.11499 8.875420 7.376160 H2O - H 28.57199 10.41045 7.097380 H2O - O 29.16381 17.86899 0.8646500 H2O - H 28.68911 17.76682 -9.5499996E-03 H2O - H 28.52204 17.66687 1.604440 H2O - O 29.39449 5.910700 4.930940 H2O - H 30.10036 5.965580 5.637160 H2O - H 29.72798 6.368680 4.106900 H2O - O 28.09117 7.780680 1.119480 H2O - H 27.91228 7.181720 1.900020 H2O - H 27.47767 7.526310 0.3718800 H2O - O 26.77852 11.63685 16.71039 H2O - H 26.69059 12.05963 15.80843 H2O - H 26.42561 10.70239 16.66315 H2O - O 27.31282 8.494350 16.93910 H2O - H 26.86894 8.459060 16.04371 H2O - H 28.04197 7.810440 16.96358 H2O - O 25.60549 11.10864 13.70990 H2O - H 24.69750 10.71383 13.85016 H2O - H 25.55254 12.09648 13.85608 H2O - O 25.95325 15.08851 11.00250 H2O - H 26.20371 14.15640 10.74087 H2O - H 25.67830 15.58976 10.18204 H2O - O 28.68450 6.829170 12.84174 H2O - H 29.36953 6.329450 13.37185 H2O - H 27.77706 6.606350 13.19798 H2O - O 27.95442 5.613950 10.38253 H2O - H 27.89548 6.329810 11.07828 H2O - H 28.73980 5.030000 10.58788 H2O - O 27.11964 1.744410 10.69938 H2O - H 27.78585 1.534710 9.983710 H2O - H 26.19949 1.654860 10.31819 H2O - O 28.00541 21.46573 3.252070 H2O - H 27.92366 21.02555 2.357890 H2O - H 28.31682 22.40676 3.119830 H2O - O 29.15155 11.02173 18.41490 H2O - H 28.31856 11.03817 17.86186 H2O - H 28.90637 10.80060 19.35883 H2O - O 28.02120 15.17309 15.31038 H2O - H 27.53940 15.67229 16.03056 H2O - H 28.97806 15.46355 15.30286 H2O - O 29.36359 22.23457 13.84564 H2O - H 28.90133 22.13163 14.72639 H2O - H 30.15971 22.82725 13.96780 H2O - O 17.19277 11.70404 16.60019 H2O - H 16.70037 12.53371 16.86326 H2O - H 16.53189 11.02720 16.27595 H2O - O 14.90515 9.765530 13.33834 H2O - H 14.55055 8.833350 13.26544 H2O - H 15.85325 9.774550 13.02049 H2O - O 17.21406 1.662220 8.913410 H2O - H 16.69062 2.157660 9.606630 H2O - H 16.80316 0.7597000 8.784500 H2O - O 15.46185 24.88477 9.163330 H2O - H 14.81640 25.38911 9.736960 H2O - H 15.73716 24.05250 9.644490 H2O - O 17.61227 24.83914 7.494210 H2O - H 18.54013 24.74586 7.855290 H2O - H 16.97726 24.93546 8.260680 H2O - O 19.81418 15.02633 5.646270 H2O - H 19.03371 15.46322 5.199050 H2O - H 20.48507 15.72965 5.881290 H2O - O 16.03594 17.70837 1.012590 H2O - H 16.99338 17.96926 1.136090 H2O - H 15.45504 18.42853 1.391950 H2O - O 16.67148 18.30869 8.052420 H2O - H 17.61335 18.20733 7.732100 H2O - H 16.18431 18.92096 7.429700 H2O - O 16.52435 14.92024 1.067590 H2O - H 17.07487 14.42982 0.3920100 H2O - H 16.56218 15.89857 0.8640100 H2O - O 14.99425 12.86114 2.195520 H2O - H 15.87305 12.48650 2.491090 H2O - H 15.11235 13.28927 1.299550 H2O - O 15.40839 6.721460 14.73885 H2O - H 16.23403 6.804370 14.18077 H2O - H 14.99863 5.824050 14.57529 H2O - O 15.45947 15.03853 5.732760 H2O - H 14.95564 14.17976 5.639710 H2O - H 15.85751 15.08001 6.649190 H2O - O 15.91137 14.20285 8.495110 H2O - H 16.87762 14.12327 8.740140 H2O - H 15.41599 13.42638 8.884590 H2O - O 16.34519 22.54292 10.42845 H2O - H 16.46352 22.79700 11.38837 H2O - H 16.91272 21.74249 10.23551 H2O - O 18.99347 25.39783 10.80392 H2O - H 19.44235 25.08829 9.965650 H2O - H 19.66863 25.41843 11.54130 H2O - O 21.29746 6.783880 10.81445 H2O - H 20.68036 7.570060 10.78111 H2O - H 21.88306 6.800320 10.00402 H2O - O 22.37079 12.15986 9.982040 H2O - H 21.79444 11.84985 9.225920 H2O - H 21.86938 12.84720 10.50754 H2O - O 19.72168 16.63660 8.812900 H2O - H 20.55219 16.78636 9.349400 H2O - H 19.78150 17.17342 7.971330 H2O - O 17.17783 19.16426 4.318740 H2O - H 16.43409 19.50905 4.891420 H2O - H 17.95584 19.78820 4.392200 H2O - O 18.79623 20.81467 11.13790 H2O - H 17.99757 20.21361 11.10830 H2O - H 18.83042 21.25994 12.03264 H2O - O 16.43298 23.65130 5.071700 H2O - H 16.12216 23.97595 4.178390 H2O - H 17.42330 23.77614 5.132320 H2O - O 14.92138 1.303700 4.762170 H2O - H 14.43842 2.069570 4.337680 H2O - H 15.87996 1.558760 4.888940 H2O - O 16.54663 4.063830 7.662810 H2O - H 15.57313 3.840710 7.612670 H2O - H 17.03602 3.282270 8.049680 H2O - O 16.72567 6.122150 0.9817300 H2O - H 16.76343 6.079090 -1.6630000E-02 H2O - H 15.78819 6.332260 1.259170 H2O - O 15.88132 9.991830 2.714690 H2O - H 16.15768 9.956960 1.754270 H2O - H 16.59491 9.564980 3.270200 H2O - O 18.26218 8.519670 3.585900 H2O - H 18.43460 9.417720 3.990580 H2O - H 19.01398 8.297110 2.965200 H2O - O 18.70324 4.718580 19.08172 H2O - H 19.21649 4.480240 18.25724 H2O - H 17.89848 5.249900 18.81702 H2O - O 21.18184 25.53912 15.61677 H2O - H 20.95857 26.49596 15.80282 H2O - H 22.02158 25.30397 16.10619 H2O - O 15.75854 18.29285 18.28117 H2O - H 15.72935 18.82851 19.12510 H2O - H 15.57999 17.33417 18.50262 H2O - O 25.55810 26.73441 14.20633 H2O - H 24.83690 26.83794 14.89128 H2O - H 25.13447 26.63612 13.30584 H2O - O 19.38157 10.45554 15.30781 H2O - H 18.68526 10.92973 15.84660 H2O - H 19.49964 9.533150 15.67559 H2O - O 18.17392 18.88937 14.50979 H2O - H 17.25254 18.74159 14.15032 H2O - H 18.18314 18.64704 15.47994 H2O - O 19.15795 23.81358 15.54533 H2O - H 19.89522 24.46545 15.36783 H2O - H 19.18017 23.10368 14.84138 H2O - O 21.06391 25.75982 12.76062 H2O - H 21.16681 25.58511 13.73985 H2O - H 21.94099 25.59252 12.31035 H2O - O 15.89467 3.081720 10.97412 H2O - H 16.68204 3.695320 10.91452 H2O - H 15.31270 3.378210 11.73136 H2O - O 20.69834 11.35181 12.90171 H2O - H 20.06156 11.18078 13.65355 H2O - H 21.62769 11.16132 13.21798 H2O - O 22.65999 19.92304 13.23944 H2O - H 23.24712 20.45513 13.84949 H2O - H 22.53538 20.43257 12.38805 H2O - O 24.17492 23.72232 9.066330 H2O - H 24.22315 23.37232 8.130830 H2O - H 24.24516 22.95303 9.701360 H2O - O 19.36796 21.16972 4.487550 H2O - H 18.73639 21.29840 5.252120 H2O - H 19.05879 21.72817 3.717770 H2O - O 21.88192 22.28364 4.534210 H2O - H 22.00964 22.28805 3.542410 H2O - H 20.94398 22.00178 4.736270 H2O - O 17.13729 24.94726 17.46050 H2O - H 17.50693 25.84163 17.71241 H2O - H 17.67226 24.58123 16.69904 H2O - O 16.87928 9.263090 11.25132 H2O - H 17.00638 8.362060 11.66604 H2O - H 17.27762 9.253870 10.33413 H2O - O 25.06673 6.407850 13.47236 H2O - H 24.16404 6.809390 13.31766 H2O - H 25.26153 5.761170 12.73489 H2O - O 16.66534 19.39444 10.69670 H2O - H 17.09896 18.56548 11.04996 H2O - H 16.23222 19.18232 9.820670 H2O - O 22.48163 21.16706 10.92231 H2O - H 23.35992 21.63279 10.81416 H2O - H 21.79015 21.65780 10.39220 H2O - O 17.51622 16.48096 4.501390 H2O - H 17.17774 17.40426 4.682910 H2O - H 16.76226 15.83401 4.615460 H2O - O 27.45467 22.24923 7.779530 H2O - H 28.06114 21.67963 7.224770 H2O - H 27.80443 22.27383 8.716040 H2O - O 17.88089 21.36855 6.786850 H2O - H 18.48473 21.61159 7.546000 H2O - H 17.12415 22.02155 6.756290 H2O - O 19.29182 24.25661 5.177060 H2O - H 18.85808 24.43180 6.060910 H2O - H 20.22715 24.60948 5.202440 H2O - O 17.50769 11.04731 8.369930 H2O - H 16.68346 11.45416 8.763780 H2O - H 17.98607 11.74395 7.835290 H2O - O 16.27391 9.511400 6.420870 H2O - H 16.65406 8.618070 6.181210 H2O - H 16.37915 9.651890 7.405350 H2O - O 19.47491 16.19806 2.445660 H2O - H 18.58406 16.18254 2.899690 H2O - H 19.84209 15.26811 2.426360 H2O - O 23.49008 16.47212 3.223550 H2O - H 23.58632 15.55275 3.604990 H2O - H 22.75115 16.94396 3.704550 H2O - O 21.46026 22.44150 1.782830 H2O - H 20.69136 23.03669 2.016360 H2O - H 21.16578 21.79838 1.075950 H2O - O 19.95053 21.71919 8.557060 H2O - H 19.59322 21.42775 9.444410 H2O - H 20.75134 21.16309 8.334650 H2O - O 19.66808 27.25613 1.277500 H2O - H 19.53580 27.51853 0.3216500 H2O - H 18.77283 27.10010 1.694840 H2O - O 19.23870 1.089520 6.397030 H2O - H 18.95946 1.746390 7.097420 H2O - H 19.13098 0.1648800 6.762330 H2O - O 18.37917 4.615080 3.422020 H2O - H 17.67794 5.194490 3.006610 H2O - H 18.50318 3.802290 2.852800 H2O - O 20.23591 8.830730 5.776180 H2O - H 19.76450 8.754320 6.654780 H2O - H 19.93566 8.082800 5.184190 H2O - O 20.41979 13.64373 3.194810 H2O - H 21.07644 12.89166 3.251500 H2O - H 20.37673 14.10051 4.083340 H2O - O 19.39713 6.770690 1.301060 H2O - H 19.33257 6.373780 0.3854800 H2O - H 18.48609 6.777750 1.713320 H2O - O 20.50793 18.55653 1.682560 H2O - H 20.11969 17.64452 1.814850 H2O - H 20.95603 18.84115 2.530030 H2O - O 23.45097 2.062420 1.307410 H2O - H 23.37259 1.322820 1.975880 H2O - H 23.00059 2.876380 1.674330 H2O - O 17.41619 11.57015 19.45516 H2O - H 17.57553 11.72091 18.47952 H2O - H 17.91744 12.26299 19.97355 H2O - O 16.90205 6.946210 18.60573 H2O - H 17.20325 7.525220 19.36338 H2O - H 16.03920 7.305350 18.25004 H2O - O 16.86012 16.02933 14.58445 H2O - H 15.99936 16.52078 14.71699 H2O - H 16.82083 15.54167 13.71230 H2O - O 20.81390 22.86458 17.50578 H2O - H 19.94225 22.89379 17.01652 H2O - H 21.40944 22.19510 17.06179 H2O - O 19.34800 1.081820 19.89967 H2O - H 19.25764 1.653050 20.71547 H2O - H 19.87118 0.2632400 20.13679 H2O - O 16.16175 15.06967 12.10018 H2O - H 15.38408 15.69510 12.03640 H2O - H 15.85651 14.15072 11.85043 H2O - O 22.13136 20.45874 6.822000 H2O - H 22.50358 20.96526 6.044260 H2O - H 22.89061 20.10152 7.366010 H2O - O 18.52510 21.81779 13.72908 H2O - H 18.11975 20.92301 13.91632 H2O - H 17.79391 22.46029 13.49979 H2O - O 23.74766 25.74963 16.49312 H2O - H 23.47133 26.67562 16.23586 H2O - H 24.43894 25.80887 17.21328 H2O - O 17.43117 1.035990 15.67882 H2O - H 18.27679 0.5223600 15.53353 H2O - H 17.14782 0.9258300 16.63149 H2O - O 18.98176 8.695530 8.029980 H2O - H 19.00052 7.999240 8.747490 H2O - H 18.21875 9.317600 8.205610 H2O - O 19.97282 3.463000 16.80267 H2O - H 19.87193 2.854940 17.59012 H2O - H 20.93348 3.729040 16.72299 H2O - O 16.28222 14.31187 16.62481 H2O - H 16.47537 14.91749 15.85286 H2O - H 15.29247 14.27121 16.76166 H2O - O 21.98484 20.51762 16.27019 H2O - H 21.55758 19.79349 16.81156 H2O - H 22.32362 20.12306 15.41605 H2O - O 24.36064 24.00291 14.41394 H2O - H 23.97853 24.28926 13.53531 H2O - H 24.06810 24.65008 15.11792 H2O - O 16.99182 23.89866 12.62002 H2O - H 17.27178 24.54569 11.91081 H2O - H 16.28039 24.32339 13.17990 H2O - O 17.18876 6.441770 9.011330 H2O - H 16.46910 7.079930 8.737730 H2O - H 17.01916 5.559000 8.573210 H2O - O 20.09451 13.92331 12.34689 H2O - H 20.10033 12.93099 12.47048 H2O - H 20.25073 14.35857 13.23354 H2O - O 20.88988 8.626860 18.34649 H2O - H 20.19009 8.190600 17.78083 H2O - H 20.44026 9.226520 19.00850 H2O - O 17.72429 16.94108 10.90030 H2O - H 18.49310 16.79504 10.27772 H2O - H 17.50628 16.07518 11.35049 H2O - O 24.49910 19.71039 8.293370 H2O - H 25.08645 19.54830 9.086300 H2O - H 24.96894 20.33256 7.667150 H2O - O 25.15812 22.01772 10.96406 H2O - H 25.60474 22.73414 11.50004 H2O - H 25.64465 21.15637 11.11026 H2O - O 21.23215 19.02408 4.379860 H2O - H 22.09204 19.52458 4.279420 H2O - H 20.47244 19.65812 4.235500 H2O - O 23.43946 25.06600 11.79850 H2O - H 23.37341 24.52503 10.96006 H2O - H 24.15961 25.75025 11.68366 H2O - O 24.41125 23.74122 4.797570 H2O - H 24.49294 24.34670 4.005910 H2O - H 23.51102 23.30625 4.778020 H2O - O 26.48808 8.601620 14.30899 H2O - H 26.18745 9.343220 13.70928 H2O - H 26.04386 7.753830 14.01928 H2O - O 25.45997 4.800040 11.37053 H2O - H 26.34518 4.570330 10.96600 H2O - H 24.96639 5.402260 10.74306 H2O - O 18.78390 14.24438 9.559190 H2O - H 19.00636 15.18213 9.292470 H2O - H 19.25005 14.03554 10.41889 H2O - O 22.77913 14.53527 7.328740 H2O - H 22.80127 15.04578 8.188330 H2O - H 22.19837 15.02535 6.678700 H2O - O 23.79614 13.71817 4.367460 H2O - H 23.77165 12.80440 3.961960 H2O - H 23.54370 13.64841 5.332560 H2O - O 24.91914 22.12372 6.958270 H2O - H 24.73260 22.32108 5.995850 H2O - H 25.90911 22.11924 7.099460 H2O - O 20.29811 24.46079 8.568560 H2O - H 20.91403 24.79363 7.854510 H2O - H 20.39521 23.46806 8.639730 H2O - O 25.28922 20.97708 2.534120 H2O - H 26.14398 21.03679 3.049680 H2O - H 24.99535 21.90144 2.290810 H2O - O 21.57743 26.37631 2.860870 H2O - H 21.23405 27.04149 3.523920 H2O - H 20.92312 26.30583 2.107940 H2O - O 21.96864 4.894600 5.584370 H2O - H 21.88362 3.926410 5.349040 H2O - H 22.80037 5.256000 5.162910 H2O - O 20.23266 1.413340 4.122310 H2O - H 19.73193 1.184540 4.957130 H2O - H 20.98435 2.029660 4.357060 H2O - O 20.09308 9.559320 10.79477 H2O - H 20.02360 10.14944 11.59908 H2O - H 19.71584 10.04498 10.00621 H2O - O 18.04279 11.27578 4.861260 H2O - H 18.67609 11.74262 5.478510 H2O - H 17.28639 10.90284 5.398650 H2O - O 25.09256 18.36430 1.612270 H2O - H 24.27965 17.86987 1.920020 H2O - H 24.96198 19.33969 1.789960 H2O - O 15.92354 24.19828 2.518940 H2O - H 16.65147 23.52669 2.380840 H2O - H 15.06748 23.82187 2.164700 H2O - O 16.92044 26.55415 2.450880 H2O - H 17.25731 26.57769 3.392140 H2O - H 16.57830 25.63518 2.254820 H2O - O 25.85347 11.94476 1.988870 H2O - H 26.48213 11.19164 1.794950 H2O - H 25.76470 12.50884 1.167940 H2O - O 17.52079 6.919600 5.765810 H2O - H 18.10018 6.564480 5.032180 H2O - H 17.92115 6.661500 6.645070 H2O - O 24.17981 10.97669 3.882020 H2O - H 24.79950 11.30844 3.170740 H2O - H 24.71727 10.73778 4.690760 H2O - O 28.17402 10.44181 1.785670 H2O - H 28.62405 10.36790 2.675620 H2O - H 28.17088 9.541100 1.351270 H2O - O 24.58720 6.351620 1.585030 H2O - H 23.87083 5.686570 1.796010 H2O - H 24.17217 7.258380 1.510580 H2O - O 20.90726 9.454810 1.334580 H2O - H 20.27826 8.685540 1.222420 H2O - H 20.40723 10.22329 1.733820 H2O - O 18.91607 11.45049 2.272250 H2O - H 18.48669 11.38817 3.173220 H2O - H 19.38082 12.33281 2.198000 H2O - O 22.51311 15.29415 0.6566600 H2O - H 21.59564 15.53898 0.3431000 H2O - H 22.71450 15.80575 1.491950 H2O - O 18.69865 23.14418 19.14222 H2O - H 19.62301 23.14114 18.76072 H2O - H 18.16039 23.84561 18.67501 H2O - O 18.13042 15.64178 18.18278 H2O - H 17.47434 15.16648 17.59658 H2O - H 18.29194 16.55537 17.80958 H2O - O 18.12301 18.30657 17.07246 H2O - H 17.30705 18.63866 17.54568 H2O - H 18.92910 18.72970 17.48619 H2O - O 22.52597 4.392270 17.06784 H2O - H 23.12522 5.190800 17.01087 H2O - H 22.96775 3.698810 17.63700 H2O - O 22.40907 6.856260 19.82350 H2O - H 21.98169 7.648370 19.38771 H2O - H 22.63920 7.093830 20.76722 H2O - O 20.74747 18.76715 18.15249 H2O - H 21.09749 18.67356 19.08455 H2O - H 20.74750 17.86686 17.71722 H2O - O 25.03517 19.56343 16.23719 H2O - H 24.69413 20.22586 15.57019 H2O - H 25.82985 19.95466 16.70133 H2O - O 22.87397 24.39168 19.06626 H2O - H 22.13614 23.94443 18.56071 H2O - H 23.23113 25.14515 18.51425 H2O - O 24.02122 0.9272800 15.47840 H2O - H 23.12412 0.8565300 15.04227 H2O - H 23.99464 1.667770 16.14994 H2O - O 18.77825 7.817330 16.40217 H2O - H 18.05263 7.546550 17.03474 H2O - H 18.93691 7.070510 15.75635 H2O - O 19.11757 13.68762 19.88807 H2O - H 20.05798 13.54897 19.57757 H2O - H 18.70303 14.41601 19.34254 H2O - O 19.60546 15.83114 14.69876 H2O - H 18.60710 15.82727 14.75596 H2O - H 19.89089 16.58929 14.11246 H2O - O 24.31650 17.95000 12.42613 H2O - H 23.81938 17.13154 12.13802 H2O - H 23.66270 18.60886 12.79822 H2O - O 25.27561 26.91099 11.53565 H2O - H 26.15366 27.38007 11.44083 H2O - H 24.67989 27.18848 10.78191 H2O - O 19.05872 5.323210 14.97176 H2O - H 19.36738 4.627660 15.62055 H2O - H 19.44863 5.120480 14.07350 H2O - O 20.54433 4.736780 12.37587 H2O - H 21.16978 4.682880 13.15428 H2O - H 20.95686 5.314380 11.67146 H2O - O 22.35612 4.560870 14.34445 H2O - H 22.27408 4.520530 15.34027 H2O - H 23.19552 4.090710 14.07177 H2O - O 17.30487 6.828510 12.81210 H2O - H 17.09096 6.065370 12.20230 H2O - H 18.29300 6.981700 12.80089 H2O - O 21.59228 17.11709 10.92272 H2O - H 21.95578 16.34996 11.45129 H2O - H 21.19026 17.78046 11.55384 H2O - O 24.35821 21.36442 14.35149 H2O - H 25.25884 21.21931 13.94184 H2O - H 24.18255 22.34759 14.40168 H2O - O 27.09757 17.86775 13.35740 H2O - H 26.16906 17.50011 13.40956 H2O - H 27.40847 17.82216 12.40805 H2O - O 25.37463 25.58162 7.458170 H2O - H 25.24348 24.79837 6.850450 H2O - H 25.28841 25.27177 8.405040 H2O - O 18.04569 4.877900 11.03406 H2O - H 18.98988 4.748140 11.33683 H2O - H 18.01277 5.658150 10.40946 H2O - O 16.88407 3.699100 15.14690 H2O - H 17.39625 2.891450 15.43909 H2O - H 17.53265 4.419460 14.90109 H2O - O 22.99850 10.23526 13.98398 H2O - H 22.93385 9.289020 13.66706 H2O - H 22.73099 10.27073 14.94689 H2O - O 22.69280 7.662960 13.14183 H2O - H 22.65639 7.711790 12.14368 H2O - H 21.92639 7.107610 13.46465 H2O - O 20.47607 18.10111 13.24855 H2O - H 19.61801 18.56231 13.47445 H2O - H 21.19977 18.78718 13.17387 H2O - O 19.52550 18.90272 6.985960 H2O - H 20.41835 18.93914 6.537080 H2O - H 19.08728 19.79775 6.903030 H2O - O 28.55319 22.61513 10.34912 H2O - H 28.09964 23.14046 11.06907 H2O - H 28.93799 21.78435 10.75128 H2O - O 23.67226 26.80175 5.704130 H2O - H 23.98682 26.40930 6.568450 H2O - H 24.38204 26.66695 5.012720 H2O - O 23.86156 24.47207 2.295450 H2O - H 23.01760 24.98454 2.453890 H2O - H 23.85810 24.12964 1.355910 H2O - O 24.36521 1.356760 9.896300 H2O - H 23.64335 2.005830 10.13635 H2O - H 24.51280 1.391240 8.907850 H2O - O 25.93295 1.989040 7.824360 H2O - H 25.69057 2.714040 7.179670 H2O - H 26.91382 1.808610 7.751280 H2O - O 21.90505 2.635420 10.60089 H2O - H 21.16908 1.969940 10.47646 H2O - H 21.58282 3.361130 11.20877 H2O - O 24.57811 10.88773 10.87656 H2O - H 23.63649 11.16424 10.68451 H2O - H 24.77846 11.07542 11.83814 H2O - O 27.21765 7.563780 8.223980 H2O - H 27.27305 6.922280 8.989100 H2O - H 26.49673 8.230040 8.414690 H2O - O 18.93408 12.89426 7.084620 H2O - H 19.09529 13.59580 6.390460 H2O - H 19.08432 13.29558 7.988150 H2O - O 21.54797 25.27694 6.236710 H2O - H 22.20593 25.99119 5.998070 H2O - H 21.94348 24.38687 6.010130 H2O - O 29.28139 24.15981 6.724440 H2O - H 28.97678 25.10453 6.845760 H2O - H 28.59003 23.54741 7.107850 H2O - O 23.19172 8.847850 7.057090 H2O - H 22.29105 9.180560 6.777600 H2O - H 23.89026 9.456010 6.680030 H2O - O 25.27023 10.29253 6.244300 H2O - H 25.18497 11.14927 6.752950 H2O - H 26.21657 9.975200 6.305490 H2O - O 28.70127 14.48899 12.74791 H2O - H 28.12388 14.80213 13.50194 H2O - H 28.11706 14.26076 11.96906 H2O - O 21.34563 11.12426 7.331580 H2O - H 21.61661 11.20255 6.372180 H2O - H 20.40501 10.78739 7.373450 H2O - O 21.71273 16.92460 6.035190 H2O - H 21.59045 17.64461 5.352090 H2O - H 22.28865 17.27619 6.773230 H2O - O 24.24885 19.85392 4.730090 H2O - H 24.83801 19.09050 4.994820 H2O - H 24.48837 20.13785 3.801640 H2O - O 28.95101 20.54769 5.995780 H2O - H 29.41500 19.67382 5.850670 H2O - H 28.67348 20.91553 5.108270 H2O - O 28.06436 3.826480 3.832340 H2O - H 27.64909 4.400870 3.126920 H2O - H 28.58188 4.409830 4.458350 H2O - O 20.47151 6.380370 3.904610 H2O - H 21.03986 5.919250 4.586050 H2O - H 19.69727 5.789200 3.678620 H2O - O 21.54042 10.92776 4.561310 H2O - H 22.23832 10.82902 3.851960 H2O - H 21.20078 10.01977 4.806670 H2O - O 26.40279 14.58197 3.709370 H2O - H 25.51914 14.19485 3.972600 H2O - H 26.78017 14.04020 2.958320 H2O - O 18.69412 23.10195 2.694350 H2O - H 19.01046 23.47188 3.567900 H2O - H 18.38258 23.85818 2.118960 H2O - O 22.35395 4.524340 1.705290 H2O - H 21.87192 4.718340 2.559690 H2O - H 21.92114 5.042120 0.9673300 H2O - O 26.77370 1.257820 3.152380 H2O - H 27.64846 1.737810 3.218660 H2O - H 26.29922 1.566670 2.328070 H2O - O 22.59968 12.60260 1.466920 H2O - H 23.10189 13.43410 1.229470 H2O - H 22.24411 12.19114 0.6277100 H2O - O 20.80901 16.29600 17.10199 H2O - H 20.59641 15.45433 17.59838 H2O - H 20.37041 16.25911 16.20406 H2O - O 24.99458 19.74739 19.29880 H2O - H 24.88509 19.62775 18.31203 H2O - H 24.13197 20.08002 19.67993 H2O - O 25.26239 26.07878 18.67300 H2O - H 25.21310 25.81410 19.63608 H2O - H 26.01253 26.72971 18.55653 H2O - O 24.21563 11.84912 18.32632 H2O - H 24.69950 11.06874 18.72240 H2O - H 24.57003 12.68920 18.73701 H2O - O 24.27149 2.499260 18.51446 H2O - H 25.21159 2.830840 18.43521 H2O - H 24.04761 2.396250 19.48361 H2O - O 23.75900 6.950570 17.37225 H2O - H 23.27815 7.326860 18.16421 H2O - H 23.72452 7.617950 16.62834 H2O - O 22.82943 9.885440 16.84552 H2O - H 22.07549 9.536240 17.40197 H2O - H 23.45930 10.38870 17.43713 H2O - O 22.91121 17.57086 8.314330 H2O - H 22.57514 17.44222 9.247340 H2O - H 23.44755 18.41413 8.279280 H2O - O 23.97536 17.27565 17.16628 H2O - H 23.02051 17.25504 17.46266 H2O - H 24.23332 18.22343 16.97873 H2O - O 26.50871 23.36208 12.94957 H2O - H 27.35374 23.01408 13.35556 H2O - H 25.96910 23.80833 13.66350 H2O - O 27.57696 25.57591 15.65553 H2O - H 26.79037 25.92491 15.14615 H2O - H 28.36097 26.17271 15.48476 H2O - O 19.75366 1.022620 11.44242 H2O - H 19.95069 7.3610000E-02 11.68853 H2O - H 18.93191 1.043030 10.87295 H2O - O 26.42283 2.848420 15.99859 H2O - H 25.98874 3.749140 15.98205 H2O - H 26.71626 2.650150 16.93378 H2O - O 25.64214 5.791760 19.50221 H2O - H 25.35698 5.718240 20.45787 H2O - H 24.94881 6.307220 18.99863 H2O - O 21.53663 13.40135 18.71873 H2O - H 22.26111 13.21018 19.38098 H2O - H 21.91199 13.30998 17.79636 H2O - O 21.91396 14.21920 14.59023 H2O - H 21.67469 13.40121 15.11334 H2O - H 21.28814 14.95700 14.84322 H2O - O 25.86607 19.20623 10.70277 H2O - H 26.55703 18.53931 10.42385 H2O - H 25.27325 18.78655 11.39011 H2O - O 29.50869 20.56922 11.84623 H2O - H 29.63146 19.60705 12.08945 H2O - H 29.47136 21.11082 12.68603 H2O - O 27.92558 26.58949 7.141930 H2O - H 27.00916 26.19622 7.067710 H2O - H 28.20741 26.92009 6.241220 H2O - O 21.98059 0.9954900 13.42968 H2O - H 21.41720 0.6901400 12.66199 H2O - H 22.62954 1.680940 13.09949 H2O - O 22.59856 6.371830 8.004190 H2O - H 22.46026 5.696590 7.279670 H2O - H 22.76979 7.263170 7.584430 H2O - O 29.46852 8.941810 11.17888 H2O - H 28.86862 9.687680 11.46833 H2O - H 29.31339 8.154510 11.77562 H2O - O 21.36092 12.23037 16.15152 H2O - H 21.98745 11.62771 16.64576 H2O - H 20.55691 11.70284 15.87714 H2O - O 25.93491 13.55270 14.82869 H2O - H 25.16715 14.02717 15.25929 H2O - H 26.68548 14.20185 14.70520 H2O - O 25.38289 16.29059 8.720270 H2O - H 24.69320 16.99847 8.567810 H2O - H 25.75394 16.00755 7.835850 H2O - O 26.65325 20.47387 13.43937 H2O - H 26.71754 19.49750 13.64570 H2O - H 27.12602 20.65184 12.57635 H2O - O 28.76678 2.322660 12.90193 H2O - H 28.56530 1.547380 13.50055 H2O - H 28.19674 2.253270 12.08324 H2O - O 25.18539 9.009940 8.897340 H2O - H 24.52009 9.000270 8.150830 H2O - H 24.93877 9.736830 9.538290 H2O - O 28.53742 11.93816 8.038510 H2O - H 28.53550 12.78253 7.502750 H2O - H 29.32338 11.95148 8.656650 H2O - O 25.67142 17.74084 5.404640 H2O - H 25.83272 17.45425 4.460260 H2O - H 25.78557 16.94912 6.004770 H2O - O 26.40031 14.94370 6.355180 H2O - H 26.28296 14.91566 5.362480 H2O - H 27.37109 14.83167 6.567380 H2O - O 28.93733 18.15332 8.540830 H2O - H 29.89830 18.35896 8.725870 H2O - H 28.51219 18.95501 8.120640 H2O - O 25.80504 3.713730 5.503320 H2O - H 26.30216 3.344240 4.718240 H2O - H 26.07877 4.666080 5.637850 H2O - O 23.07660 2.247430 4.986240 H2O - H 23.03268 1.329010 5.379400 H2O - H 24.02351 2.567050 5.021090 H2O - O 24.22523 6.721360 9.960970 H2O - H 24.75837 7.521260 9.685450 H2O - H 23.58605 6.492620 9.226710 H2O - O 25.04743 12.83119 7.105140 H2O - H 24.19325 13.21823 7.452390 H2O - H 25.58091 13.56125 6.678050 H2O - O 27.10324 17.11691 3.023400 H2O - H 26.98480 16.12969 2.916790 H2O - H 26.63655 17.57987 2.269820 H2O - O 24.04770 5.795690 4.574590 H2O - H 24.48778 6.292620 5.322510 H2O - H 24.36398 6.176500 3.705710 H2O - O 26.76992 6.362550 5.859700 H2O - H 27.55714 6.571450 5.279480 H2O - H 26.93829 6.729940 6.774400 H2O - O 28.37558 13.53369 1.555550 H2O - H 28.56389 12.56274 1.703180 H2O - H 29.16691 13.95016 1.107950 H2O - O 29.10149 26.43652 3.425850 H2O - H 28.47251 27.20550 3.540110 H2O - H 30.01609 26.79453 3.237890 H2O - O 23.56531 8.862580 1.772910 H2O - H 22.61981 9.120710 1.574430 H2O - H 23.98368 9.579040 2.331170 H2O - O 28.42415 23.91680 2.235220 H2O - H 28.34277 24.33669 1.331300 H2O - H 28.55900 24.63865 2.913990 H2O - O 25.91555 2.495680 0.7193400 H2O - H 25.02144 2.248370 1.092720 H2O - H 25.87246 2.444780 -0.2784400 H2O - O 26.86956 5.067830 1.691950 H2O - H 26.85823 4.133220 1.336440 H2O - H 25.99480 5.503240 1.479310 H2O - O 27.92778 24.46535 19.84137 H2O - H 27.30390 23.71186 19.63394 H2O - H 28.71276 24.41189 19.22416 H2O - O 27.68626 18.37012 19.46371 H2O - H 26.85927 18.16251 19.98619 H2O - H 27.56134 19.24680 18.99914 H2O - O 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6.595600 -5.711470 38.77663 H2O - H 7.441740 -6.232750 38.88761 H2O - H 5.860390 -6.341480 38.52653 H2O - O 10.44665 -0.8766100 36.08753 H2O - H 10.47179 -7.0780002E-02 36.67915 H2O - H 9.646930 -1.426860 36.32769 H2O - O 4.483800 -20.95896 28.89581 H2O - H 4.292090 -20.76721 29.85835 H2O - H 5.404360 -21.34246 28.82162 H2O - O 1.006590 -26.57470 30.35896 H2O - H 1.108840 -26.36530 31.33143 H2O - H 1.433840 -27.45974 30.17408 H2O - O 6.060600 -12.64507 33.20412 H2O - H 6.358790 -12.22546 32.34680 H2O - H 6.849400 -12.72707 33.81327 H2O - O 3.550650 -11.74034 25.65618 H2O - H 4.296660 -11.40205 25.08257 H2O - H 3.226720 -10.99283 26.23610 H2O - O 3.925410 -10.25546 31.07011 H2O - H 3.597280 -9.718700 31.84743 H2O - H 3.425910 -11.12138 31.04369 H2O - O 4.984060 -8.644590 25.61324 H2O - H 5.973020 -8.695210 25.47396 H2O - H 4.539090 -9.295430 24.99809 H2O - O 0.6527300 -26.22439 37.57327 H2O - H -4.7690000E-02 -25.51136 37.60470 H2O - H 0.3417800 -27.00456 38.11608 H2O - O 6.979380 -25.57438 34.20042 H2O - H 7.742960 -25.09064 33.77269 H2O - H 6.158560 -25.00789 34.12724 H2O - O 3.839520 -19.70265 26.53552 H2O - H 3.838300 -20.14903 27.43037 H2O - H 4.777820 -19.44296 26.30713 H2O - O 5.995900 -8.952870 22.05199 H2O - H 5.805630 -8.004790 22.30682 H2O - H 5.837860 -9.059790 21.07036 H2O - O 6.581970 -4.301390 23.62969 H2O - H 7.528990 -4.486110 23.36697 H2O - H 6.547060 -3.426010 24.11185 H2O - O 10.55940 -7.848130 25.93081 H2O - H 10.83294 -7.364020 26.76196 H2O - H 11.13991 -8.655240 25.82313 H2O - O 6.582150 -2.889060 29.13091 H2O - H 7.325800 -3.536500 28.96416 H2O - H 6.661740 -2.541850 30.06531 H2O - O 7.153960 -24.99261 23.43752 H2O - H 7.719410 -24.36005 22.90825 H2O - H 6.709700 -25.63023 22.80817 H2O - O 9.048980 -24.00521 21.75854 H2O - H 9.855330 -24.47450 21.39860 H2O - H 9.021020 -23.07932 21.38177 H2O - O 5.609000 -24.99481 25.63014 H2O - H 6.264760 -25.50556 26.18612 H2O - H 5.964630 -24.92331 24.69825 H2O - O 5.867500 -15.63716 26.30541 H2O - H 5.219350 -14.91390 26.54374 H2O - H 5.744730 -16.40057 26.93955 H2O - O 8.609580 -9.571380 21.95335 H2O - H 7.616590 -9.454670 21.97200 H2O - H 8.942820 -9.344120 21.03831 H2O - O 5.413800 -6.281520 22.18088 H2O - H 4.435850 -6.093150 22.09073 H2O - H 5.853650 -5.496020 22.61621 H2O - O 11.61791 -6.371360 27.93643 H2O - H 10.87674 -6.453820 28.60267 H2O - H 12.09973 -5.509850 28.09661 H2O - O 9.354350 -5.219350 22.21653 H2O - H 9.650400 -4.481920 22.82361 H2O - H 9.456090 -6.090910 22.69614 H2O - O 6.408210 -22.39804 26.54052 H2O - H 5.668900 -23.07014 26.58177 H2O - H 7.051770 -22.67158 25.82567 H2O - O 5.447210 -17.44144 24.33617 H2O - H 5.066500 -16.85215 23.62356 H2O - H 5.530050 -16.91223 25.18060 H2O - O 4.409180 -23.04426 22.09879 H2O - H 4.060180 -22.94192 21.16727 H2O - H 4.007980 -23.86579 22.50392 H2O - O 5.221630 -16.03279 41.05396 H2O - H 6.206770 -15.89922 41.16194 H2O - H 4.765180 -15.14792 41.14696 H2O - O 7.018610 -15.15297 37.54729 H2O - H 7.895080 -14.78411 37.85671 H2O - H 6.284200 -14.56793 37.89135 H2O - O 10.03209 -8.564270 40.56736 H2O - H 9.502720 -8.362520 41.39141 H2O - H 9.711240 -7.974000 39.82666 H2O - O 7.602390 -22.66101 39.95370 H2O - H 7.123880 -22.37265 40.78308 H2O - H 7.712660 -21.86830 39.35416 H2O - O 7.881520 -20.47115 38.18463 H2O - H 8.006540 -19.48796 38.05152 H2O - H 7.100320 -20.77275 37.63805 H2O - O 5.352280 -18.47892 37.39148 H2O - H 4.639670 -18.74354 36.74174 H2O - H 4.917020 -18.13713 38.22438 H2O - O 1.858880 -9.790370 35.19051 H2O - H 1.784840 -9.087580 34.48297 H2O - H 2.641450 -10.37651 34.98070 H2O - O 3.545740 -26.10666 38.32150 H2O - H 2.726510 -25.53508 38.36794 H2O - H 3.373810 -26.95598 38.82060 H2O - O 5.929960 -21.41421 36.69391 H2O - H 5.327220 -20.83307 36.14712 H2O - H 5.368120 -22.01199 37.26576 H2O - O 8.517650 -13.65156 34.46882 H2O - H 8.752680 -14.49112 34.95861 H2O - H 9.108210 -13.57186 33.66577 H2O - O 7.298790 -8.709380 37.39341 H2O - H 7.455830 -9.283560 36.58989 H2O - H 6.378630 -8.321970 37.33677 H2O - O 9.019230 -6.853300 38.60568 H2O - H 9.522340 -6.313180 37.93103 H2O - H 8.406800 -7.479930 38.12373 H2O - O 9.403670 -3.569570 32.90070 H2O - H 9.093690 -2.802210 33.46200 H2O - H 10.36155 -3.421510 32.65461 H2O - O 7.658920 -1.908770 34.19107 H2O - H 6.745930 -2.190500 33.89597 H2O - H 7.604500 -1.578510 35.13339 H2O - O 6.930740 -26.22068 27.71395 H2O - H 7.766500 -25.90225 28.16128 H2O - H 6.218760 -26.33478 28.40681 H2O - O 2.406760 -20.14442 31.24159 H2O - H 2.097000 -20.37253 30.31854 H2O - H 1.609110 -20.07781 31.84102 H2O - O 6.353700 -11.78235 30.80903 H2O - H 5.524460 -11.25658 30.61952 H2O - H 6.714270 -12.13609 29.94597 H2O - O 9.814530 -16.22226 35.40123 H2O - H 8.993850 -16.75958 35.59554 H2O - H 10.04671 -15.68536 36.21231 H2O - O 15.20677 -2.477840 35.01509 H2O - H 14.35991 -2.001480 34.77862 H2O - H 15.83909 -1.822990 35.42904 H2O - O 13.03055 -1.095540 30.24281 H2O - H 12.71341 -0.8314100 29.33196 H2O - H 13.60451 -0.3627700 30.60835 H2O - O 9.730160 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H 9.187620 -22.32863 26.85429 H2O - H 9.996490 -23.29860 25.83068 H2O - O 5.605310 -23.32117 33.67020 H2O - H 6.024690 -22.63761 34.26758 H2O - H 4.624750 -23.35822 33.86291 H2O - O 10.72685 -18.81274 25.22417 H2O - H 10.24613 -17.95117 25.06102 H2O - H 11.69598 -18.61675 25.37379 H2O - O 11.47548 -17.06691 28.50313 H2O - H 12.30175 -17.50858 28.15355 H2O - H 11.12870 -16.43750 27.80772 H2O - O 2.812680 -5.672880 22.32020 H2O - H 2.242130 -6.467580 22.52738 H2O - H 2.889240 -5.109000 23.14250 H2O - O 5.271220 -10.83849 23.71289 H2O - H 5.332210 -10.30233 22.87097 H2O - H 6.052710 -11.46099 23.75485 H2O - O 12.17227 -5.647630 24.90385 H2O - H 11.49596 -6.302250 25.24163 H2O - H 11.92327 -4.733810 25.22468 H2O - O 14.46102 -21.25550 25.71414 H2O - H 13.70199 -20.91921 26.27163 H2O - H 15.31841 -20.91307 26.09836 H2O - O 6.485840 -19.12297 25.97710 H2O - H 6.289410 -18.44049 25.27309 H2O - H 7.198820 -19.73734 25.63916 H2O - O 4.343590 -13.32715 27.54556 H2O - H 3.579260 -13.43608 28.18111 H2O - H 4.022080 -12.83293 26.73786 H2O - O 7.805850 -14.27848 24.18442 H2O - H 7.928680 -13.28891 24.10907 H2O - H 7.391620 -14.48438 25.07100 H2O - O 10.15798 -7.630100 23.18705 H2O - H 9.717820 -8.482090 22.90354 H2O - H 10.24180 -7.627710 24.18353 H2O - O 6.455860 -10.25713 27.95826 H2O - H 6.832530 -10.14999 27.03813 H2O - H 6.867060 -9.568960 28.55605 H2O - O 12.25654 -7.362590 21.69628 H2O - H 11.82913 -6.930680 20.90207 H2O - H 11.53807 -7.675840 22.31730 H2O - O 9.833980 -3.344230 24.33940 H2O - H 10.78942 -3.155450 24.11247 H2O - H 9.269140 -2.589620 24.00545 H2O - O 11.69271 -23.84610 22.82244 H2O - H 10.75765 -24.19756 22.77611 H2O - H 12.13823 -24.22386 23.63411 H2O - O 8.366010 -18.74142 22.27732 H2O - H 7.646260 -19.39302 22.51688 H2O - H 9.006910 -18.67490 23.04205 H2O - O 9.723340 -16.40184 24.43068 H2O - H 10.23091 -16.06060 25.22183 H2O - H 8.934070 -15.80796 24.27459 H2O - O 13.32961 -4.899990 22.19760 H2O - H 12.78420 -5.710760 22.41014 H2O - H 13.43532 -4.834760 21.20534 H2O - O 14.44139 -24.97810 23.34496 H2O - H 14.30867 -25.81786 22.81848 H2O - H 14.94688 -24.32310 22.78331 H2O - O 11.82092 -16.71573 22.39042 H2O - H 11.87922 -15.71965 22.32394 H2O - H 11.23004 -16.95237 23.16169 H2O - O 5.135960 -23.70504 38.54163 H2O - H 5.190100 -24.65941 38.24796 H2O - H 6.048600 -23.40027 38.81401 H2O - O 3.909780 -11.65302 35.14007 H2O - H 3.704030 -12.50453 35.62234 H2O - H 4.895440 -11.60542 34.97813 H2O - O 9.706370 -13.22828 39.72191 H2O - H 10.06981 -13.45251 40.62614 H2O - H 9.436360 -12.26546 39.71372 H2O - O 11.93199 -4.004260 40.13518 H2O - H 11.35061 -3.919060 39.32602 H2O - H 12.87580 -4.150620 39.83888 H2O - O 8.134310 -24.98646 38.37678 H2O - H 8.091500 -24.39139 39.17931 H2O - H 9.068550 -24.97853 38.02022 H2O - O 8.109770 -22.88285 36.41494 H2O - H 7.931410 -23.58537 37.10389 H2O - H 7.310190 -22.28580 36.35018 H2O - O 11.30201 -9.691960 36.94805 H2O - H 11.61953 -9.485150 37.87348 H2O - H 11.05017 -10.65869 36.90316 H2O - O 9.723170 -8.406950 32.01783 H2O - H 9.440420 -8.034500 32.90176 H2O - H 9.391330 -9.347420 31.94431 H2O - O 8.288280 -1.509460 37.62528 H2O - H 7.511130 -1.956830 38.06788 H2O - H 7.981990 -0.6381000 37.24198 H2O - O 3.446480 -20.53787 40.42465 H2O - H 3.331190 -20.16547 41.34553 H2O - H 3.760540 -19.80658 39.81919 H2O - O 9.789420 -19.77125 34.83549 H2O - H 8.912280 -19.29159 34.85906 H2O - H 9.641740 -20.69390 34.47924 H2O - O 9.627640 -16.11019 31.97984 H2O - H 9.051340 -16.87932 32.25610 H2O - H 10.52444 -16.20937 32.41102 H2O - O 8.633670 -10.85286 32.45767 H2O - H 9.177970 -11.66979 32.64835 H2O - H 7.957290 -11.07404 31.75510 H2O - O 9.976030 -3.654060 37.84564 H2O - H 9.604860 -2.792150 38.19110 H2O - H 9.487270 -3.902240 37.00927 H2O - O 12.81366 -1.436540 34.31300 H2O - H 11.94381 -1.196320 34.74387 H2O - H 12.63073 -1.795150 33.39761 H2O - O 3.014860 -26.07925 35.70286 H2O - H 3.316050 -26.04403 36.65577 H2O - H 2.052780 -26.35102 35.67968 H2O - O 9.620340 -25.57026 32.90129 H2O - H 9.683610 -26.24344 33.63806 H2O - H 9.032360 -25.93707 32.18036 H2O - O 12.21013 -24.84670 34.85224 H2O - H 11.95542 -24.03343 35.37543 H2O - H 11.56702 -24.95573 34.09427 H2O - O 9.531610 -19.03334 27.66873 H2O - H 9.940850 -18.27501 28.17613 H2O - H 9.904920 -19.03794 26.74103 H2O - O 12.68668 -7.961620 31.85840 H2O - H 11.76455 -8.305510 32.03566 H2O - H 13.28621 -8.249660 32.60513 H2O - O 7.795690 -5.253670 31.37897 H2O - H 7.179210 -5.494990 32.12846 H2O - H 8.446430 -4.568400 31.70600 H2O - O 11.90782 -3.452080 27.77557 H2O - H 11.65306 -2.491360 27.88559 H2O - H 12.88681 -3.504490 27.57853 H2O - O 10.93421 -22.54379 36.71413 H2O - H 10.39106 -21.92181 36.15010 H2O - H 11.54138 -22.00271 37.29600 H2O - O 11.11346 -21.55205 29.17860 H2O - H 10.31203 -22.02470 29.54507 H2O - H 11.18797 -20.65715 29.61860 H2O - O 7.449030 -21.80499 31.19954 H2O - H 7.096560 -21.59617 30.28731 H2O - H 6.678680 -22.01581 31.80130 H2O - O 10.05171 -12.69479 27.32302 H2O - H 10.61144 -12.52942 28.13503 H2O - H 9.112600 -12.88022 27.61229 H2O - O 13.52165 -8.163570 29.36228 H2O - H 12.86340 -7.656510 28.80586 H2O - H 13.31122 -8.011020 30.32792 H2O - O 12.13419 -2.806220 32.11106 H2O - H 12.37958 -2.132720 31.41379 H2O - H 12.79060 -3.559770 32.07520 H2O - O 9.737530 -6.805860 29.87913 H2O - H 9.143620 -6.098280 30.26201 H2O - H 9.882520 -7.512950 30.57123 H2O - O 15.40675 -1.205340 26.26163 H2O - H 14.69502 -0.5051500 26.31805 H2O - H 15.18951 -1.937260 26.90746 H2O - O 14.23592 -24.83182 28.47055 H2O - H 13.39579 -25.16947 28.89503 H2O - H 14.00089 -24.37079 27.61486 H2O - O 13.99401 -23.89168 25.95683 H2O - H 13.94261 -22.89356 25.92366 H2O - H 14.28286 -24.22862 25.06071 H2O - O 9.474170 -23.53212 30.31874 H2O - H 9.941480 -23.95331 31.09606 H2O - H 8.696080 -23.00416 30.65907 H2O - O 13.25735 -22.06663 32.71937 H2O - H 13.37977 -22.44449 31.80164 H2O - H 13.71826 -22.66295 33.37662 H2O - O 7.746470 -16.06456 29.43196 H2O - H 7.169210 -16.82442 29.13299 H2O - H 8.598310 -16.43457 29.80273 H2O - O 7.801860 -9.047040 25.28165 H2O - H 8.003370 -10.00936 25.09906 H2O - H 8.655930 -8.576070 25.50246 H2O - O 14.69054 -6.331870 25.15111 H2O - H 13.80945 -5.873900 25.03306 H2O - H 15.40938 -5.638370 25.19918 H2O - O 12.48182 -2.819100 23.68086 H2O - H 12.76429 -3.654020 23.20850 H2O - H 13.12698 -2.088800 23.45632 H2O - O 8.580260 -1.267020 23.19013 H2O - H 8.006980 -1.168100 22.37676 H2O - H 8.375270 -0.5185600 23.82083 H2O - O 8.535680 -20.34849 24.65536 H2O - H 8.833560 -21.23375 25.01255 H2O - H 9.336960 -19.76063 24.54417 H2O - O 13.84362 -21.93145 22.83714 H2O - H 13.92255 -21.27038 23.58331 H2O - H 12.94127 -22.36014 22.88161 H2O - O 14.38037 -3.790610 27.38452 H2O - H 15.12335 -4.151540 26.82086 H2O - H 14.70900 -3.690100 28.32361 H2O - O 11.04904 -18.96348 37.45425 H2O - H 10.37955 -19.45746 36.89948 H2O - H 10.56533 -18.30597 38.03193 H2O - O 10.45008 -1.615020 41.10875 H2O - H 10.42729 -1.831130 42.08485 H2O - H 10.88300 -2.373490 40.62162 H2O - O 11.02338 -25.31797 41.04185 H2O - H 11.61443 -25.86046 40.44489 H2O - H 11.36969 -24.38031 41.07109 H2O - O 8.038190 -17.70090 37.95890 H2O - H 8.044720 -16.70119 37.98213 H2O - H 7.126510 -18.01018 37.68837 H2O - O 12.38896 -9.107780 39.33706 H2O - H 11.55717 -9.039000 39.88787 H2O - H 13.13863 -8.666750 39.83050 H2O - O 14.78340 -7.684140 40.34225 H2O - H 14.94385 -7.659050 41.32898 H2O - H 15.12427 -6.834690 39.93947 H2O - O 14.24668 -23.04919 38.85947 H2O - H 13.69134 -22.22243 38.76970 H2O - H 15.08789 -22.93020 38.33202 H2O - O 10.05649 -19.88723 40.11720 H2O - H 9.334840 -19.99847 39.43394 H2O - H 10.08205 -20.70398 40.69363 H2O - O 9.755580 -15.32552 38.01810 H2O - H 10.01286 -16.11853 38.57031 H2O - H 9.999840 -14.49378 38.51664 H2O - O 13.29050 -4.389500 36.00024 H2O - H 13.85077 -3.626910 36.32359 H2O - H 13.17626 -4.307280 35.01020 H2O - O 14.20499 -6.361420 37.86359 H2O - H 14.00329 -5.815480 37.05041 H2O - H 13.77812 -7.259960 37.76150 H2O - O 9.868390 -23.00090 33.93255 H2O - H 9.334060 -23.10120 34.77186 H2O - H 9.964020 -23.89893 33.50313 H2O - O 15.02100 -17.58067 37.08191 H2O - H 14.93831 -17.86922 36.12802 H2O - H 14.84944 -18.36933 37.67232 H2O - O 12.32173 -20.98708 38.65188 H2O - H 11.99397 -21.18242 39.57622 H2O - H 11.82699 -20.19412 38.29628 H2O - O 12.44658 -13.99623 33.47296 H2O - H 12.92547 -13.48256 34.18487 H2O - H 12.10943 -14.85188 33.86563 H2O - O 11.95336 -8.554100 34.58905 H2O - H 12.88873 -8.787630 34.32344 H2O - H 11.72953 -9.037040 35.43561 H2O - O 13.35868 -2.086840 37.77954 H2O - H 13.08112 -1.209730 38.17152 H2O - H 12.53847 -2.618520 37.56844 H2O - O 13.69090 -22.22126 29.90435 H2O - H 12.75889 -22.26587 29.54466 H2O - H 14.16163 -23.07563 29.68421 H2O - O 15.21254 -16.26191 30.57998 H2O - H 14.34423 -16.73210 30.42201 H2O - H 15.44586 -16.33492 31.54963 H2O - O 11.74041 -19.62642 32.66607 H2O - H 12.18730 -20.51639 32.75681 H2O - H 11.07096 -19.52635 33.40216 H2O - O 14.51438 -9.220300 33.34961 H2O - H 15.30514 -8.895010 32.83108 H2O - H 14.32371 -10.16579 33.08559 H2O - O 11.92853 -25.59647 30.13555 H2O - H 12.24127 -26.50667 30.40711 H2O - H 10.98723 -25.66534 29.80508 H2O - O 12.01829 -16.97574 33.85790 H2O - H 11.21600 -16.77725 34.42087 H2O - H 12.11394 -17.96752 33.77294 H2O - O 15.16626 -8.008190 27.08713 H2O - H 14.76076 -7.257230 26.56595 H2O - H 14.58892 -8.196600 27.88160 H2O - O 5.808730 -18.02851 28.54833 H2O - H 6.219570 -18.56456 27.81087 H2O - H 5.513140 -18.65162 29.27246 H2O - O 12.37565 -9.873080 25.26874 H2O - H 13.09568 -9.980590 24.58317 H2O - H 12.73974 -10.13823 26.16157 H2O - O 13.26239 -18.05377 24.41254 H2O - H 14.20751 -18.33447 24.24535 H2O - H 12.82193 -17.86849 23.53409 H2O - O 14.31637 -11.83358 23.97113 H2O - H 14.61248 -12.68670 24.40066 H2O - H 15.03883 -11.51501 23.35748 H2O - O 13.40311 -11.41755 27.26637 H2O - H 14.01774 -12.01327 26.74932 H2O - H 13.59218 -11.52963 28.24192 H2O - O 14.81490 -7.708260 22.66992 H2O - H 13.85236 -7.641880 22.40705 H2O - H 14.95285 -7.195220 23.51713 H2O - O 7.431870 -20.75798 28.33679 H2O - H 6.938430 -21.05671 27.51992 H2O - H 8.033790 -19.99882 28.08906 H2O - O 14.03096 -27.33599 21.99163 H2O - H 13.24511 -27.73681 21.52069 H2O - H 14.86366 -27.58639 21.49775 H2O - O 7.991780 -16.27488 41.24659 H2O - H 8.115880 -17.19283 41.62337 H2O - H 8.878400 -15.93245 40.93571 H2O - O 14.68917 -4.415170 39.83643 H2O - H 15.65111 -4.266990 40.06604 H2O - H 14.63528 -5.079850 39.09125 H2O - O 13.23849 -26.12612 38.48764 H2O - H 13.78716 -25.38188 38.10676 H2O - H 13.40577 -26.17746 39.47221 H2O - O 13.43247 -16.36885 39.00965 H2O - H 13.93782 -16.84075 38.28720 H2O - H 12.61739 -16.90322 39.23347 H2O - O 13.93591 -12.47990 40.94759 H2O - H 13.37296 -13.02757 41.56657 H2O - H 14.87504 -12.82195 40.97977 H2O - O 14.74427 -23.82949 34.52961 H2O - H 15.52929 -23.89134 35.14598 H2O - H 14.06641 -24.51198 34.80296 H2O - O 12.72317 -18.22214 30.49788 H2O - H 12.27988 -18.76511 31.21109 H2O - H 12.02712 -17.67954 30.02766 H2O - O 11.07878 -12.57697 36.90914 H2O - H 11.79623 -13.19378 37.23288 H2O - H 10.31093 -12.61328 37.54874 H2O - O 13.84532 -11.85725 35.80000 H2O - H 13.48210 -10.93385 35.92418 H2O - H 13.62352 -12.40141 36.60913 H2O - O 14.65957 -27.02740 32.32829 H2O - H 15.07895 -26.12041 32.36659 H2O - H 13.83858 -27.02629 32.89923 H2O - O 11.04633 -22.13603 41.27106 H2O - H 10.22760 -22.41759 41.77148 H2O - H 11.83119 -22.17782 41.88932 H2O - O 11.05600 -15.17341 26.59648 H2O - H 11.98887 -15.03085 26.26566 H2O - H 10.69861 -14.30311 26.93537 H2O - O 14.52814 -11.65799 29.66607 H2O - H 14.98556 -10.78654 29.48902 H2O - H 15.13955 -12.40233 29.39747 H2O - O 13.64202 -5.165420 31.93706 H2O - H 13.00466 -5.935590 31.96178 H2O - H 14.46478 -5.444840 31.44210 H2O - O 14.72581 -15.51799 33.21865 H2O - H 13.81717 -15.16768 32.99137 H2O - H 14.62600 -16.41480 33.64967 H2O - O 12.10288 -20.72475 26.86358 H2O - H 11.50371 -21.00410 27.61389 H2O - H 11.53804 -20.39866 26.10554 H2O - O 10.00267 -13.42332 32.36865 H2O - H 10.99885 -13.34019 32.39525 H2O - H 9.765020 -14.33407 32.03091 H2O - O 15.25301 -19.73536 29.59037 H2O - H 14.61681 -19.06701 29.97581 H2O - H 14.79454 -20.62253 29.53806 H2O - O 13.81006 -14.80059 26.14142 H2O - H 13.96658 -15.07559 25.19280 H2O - H 14.02450 -15.57281 26.73950 H2O - O 14.97790 -17.89634 41.34367 H2O - H 14.28057 -17.53723 40.72337 H2O - H 15.76939 -17.28543 41.32575 H2O - O 14.70390 -24.33634 41.18573 H2O - H 14.71906 -23.86129 40.30590 H2O - H 14.09449 -23.84338 41.80672 H2O - O 11.02889 -17.22311 40.04742 H2O - H 10.68152 -18.15297 39.92620 H2O - H 11.48847 -17.16465 40.93363 H2O - O 13.49865 -13.64634 38.18686 H2O - H 13.40617 -14.54255 38.62075 H2O - H 13.55796 -12.94831 38.90047 H2O - O 13.80492 -17.52368 27.23814 H2O - H 13.63874 -17.60761 26.25563 H2O - H 14.71958 -17.87362 27.44048 H2O - O 14.62345 -20.02046 37.90189 H2O - H 14.80000 -20.55130 37.07301 H2O - H 13.80964 -20.38821 38.35186 H2O - O 14.15791 -11.69167 32.32569 H2O - H 14.14668 -11.70020 31.32579 H2O - H 13.72599 -12.52968 32.65915 H2O - O 1.579100 -7.934780 25.22323 H2O - H 1.897220 -8.420520 24.40907 H2O - H 0.7934400 -7.368810 24.97339 H2O - O 2.694810 -8.371110 32.91938 H2O - H 3.023690 -7.968630 32.06507 H2O - H 2.919880 -7.753700 33.67314 H2O - O 0.4136700 -20.59065 23.62735 H2O - H 1.289700 -20.18375 23.36851 H2O - H -0.3245600 -20.01737 23.27188 H2O - O 2.187830 -1.970460 27.58423 H2O - H 3.045040 -1.456920 27.54580 H2O - H 2.394550 -2.925530 27.79663 H2O - O 1.467270 -15.80517 39.72374 H2O - H 1.524610 -15.47666 40.66650 H2O - H 0.5434800 -16.15107 39.55951 H2O - O 2.362780 -11.13501 38.35623 H2O - H 3.132550 -10.95128 37.74492 H2O - H 1.765510 -10.33310 38.37095 H2O - O 4.889740 -4.290230 40.63118 H2O - H 5.728000 -4.561160 40.15798 H2O - H 5.004690 -4.458160 41.61025 H2O - O 1.438420 -4.282320 35.76207 H2O - H 1.711310 -5.050920 36.34068 H2O - H 2.146230 -3.577480 35.80899 H2O - O 2.711690 -3.788290 38.95290 H2O - H 3.480070 -3.992210 39.55955 H2O - H 3.059700 -3.665750 38.02345 H2O - O 5.835370 -8.020190 31.32625 H2O - H 6.261230 -7.624010 30.51281 H2O - H 5.127870 -8.664990 31.03697 H2O - O 3.648090 -6.279750 34.17919 H2O - H 3.395650 -5.544070 33.55067 H2O - H 4.630770 -6.227540 34.35703 H2O - O 0.7672800 -17.66708 30.52722 H2O - H 6.8619996E-02 -17.62351 31.24134 H2O - H 1.502160 -18.27241 30.83301 H2O - O 27.18766 -24.59853 39.82873 H2O - H 28.02474 -25.11837 39.99922 H2O - H 27.32101 -23.66054 40.14872 H2O - O 26.76250 -15.19799 31.12388 H2O - H 27.42151 -15.44604 30.41383 H2O - H 25.92000 -15.71586 30.97555 H2O - O 29.42770 -13.59146 27.97205 H2O - H 30.08110 -12.85707 28.15573 H2O - H 29.76501 -14.13745 27.20516 H2O - O 28.30290 -18.56382 27.80784 H2O - H 27.79274 -19.13075 28.45462 H2O - H 28.49525 -17.68101 28.23639 H2O - O 29.30189 -10.27776 22.32547 H2O - H 28.94006 -10.09156 21.41201 H2O - H 28.60737 -10.03358 23.00224 H2O - O 29.43646 -22.26578 26.13223 H2O - H 30.20255 -22.24254 26.77455 H2O - H 29.55989 -21.53743 25.45824 H2O - O 28.22043 -20.22533 21.99497 H2O - H 28.27269 -21.21708 22.11200 H2O - H 27.25815 -19.95366 21.98027 H2O - O 27.04168 -16.56524 37.74790 H2O - H 26.75204 -16.33947 36.81777 H2O - H 26.79906 -17.51653 37.93812 H2O - O 27.23380 -19.39524 37.95219 H2O - H 26.96636 -19.31941 36.99160 H2O - H 27.74062 -20.24801 38.07839 H2O - O 25.63317 -16.86842 34.62519 H2O - H 24.70287 -17.08701 34.91976 H2O - H 25.84086 -15.92645 34.88893 H2O - O 25.89285 -12.83971 32.14529 H2O - H 26.34907 -13.72294 32.03679 H2O - H 25.59148 -12.52106 31.24660 H2O - O 28.61984 -21.35611 33.80714 H2O - H 29.46506 -21.63909 34.26049 H2O - H 27.84466 -21.60615 34.38729 H2O - O 28.23541 -22.12728 31.23823 H2O - H 28.30582 -22.14413 32.23561 H2O - H 28.62956 -22.97102 30.87388 H2O - O 27.40728 -26.53424 31.76904 H2O - H 28.07543 -26.81337 31.07936 H2O - H 26.70113 -25.98103 31.32710 H2O - O 28.53170 -6.774410 24.21028 H2O - H 29.42278 -7.166190 23.98120 H2O - H 28.65115 -5.803450 24.41753 H2O - O 29.17616 -16.88820 39.34135 H2O - H 28.41670 -16.56128 38.77890 H2O - H 28.80441 -17.37380 40.13254 H2O - O 27.94529 -13.02664 36.75550 H2O - H 27.49767 -12.26137 37.21809 H2O - H 28.30539 -12.70638 35.87928 H2O - O 29.38204 -5.563570 34.95689 H2O - H 28.97961 -5.452260 35.86555 H2O - H 30.16182 -4.943220 34.87250 H2O - O 17.25498 -16.28121 37.57172 H2O - H 17.09021 -15.34141 37.87108 H2O - H 16.39215 -16.67262 37.25185 H2O - O 14.97903 -18.34721 34.43211 H2O - H 14.75184 -19.31875 34.49916 H2O - H 15.68312 -18.22934 33.73186 H2O - O 17.18865 -26.41286 30.14228 H2O - H 16.82213 -25.83421 30.87087 H2O - H 16.62733 -27.23762 30.07376 H2O - O 15.38718 -2.853410 30.09439 H2O - H 14.50503 -2.389620 30.17639 H2O - H 15.54065 -3.400100 30.91754 H2O - O 17.55256 -3.322070 28.60152 H2O - H 18.33819 -3.589250 29.15955 H2O - H 16.77798 -3.134850 29.20565 H2O - O 19.66134 -12.80576 26.66513 H2O - H 18.96648 -12.43661 26.04796 H2O - H 20.23621 -12.05405 26.98834 H2O - O 15.88787 -10.51343 22.10377 H2O - H 15.28465 -9.748510 22.32967 H2O - H 16.75905 -10.14935 21.77438 H2O - O 16.92648 -9.661780 28.77701 H2O - H 17.83348 -9.899940 28.42970 H2O - H 16.33490 -9.436250 28.00294 H2O - O 16.14866 -13.11782 21.94337 H2O - H 17.01516 -13.44509 21.56645 H2O - H 16.15743 -12.11787 21.94809 H2O - O 14.36169 -14.95704 23.10383 H2O - H 14.36168 -15.70921 22.44486 H2O - H 15.10015 -14.32466 22.86978 H2O - O 15.20922 -21.32199 35.72390 H2O - H 15.85743 -21.07509 35.00357 H2O - H 14.76600 -22.18345 35.47601 H2O - O 15.68458 -12.84554 26.62285 H2O - H 15.03418 -13.59345 26.49006 H2O - H 16.11442 -12.94882 27.51982 H2O - O 16.27820 -13.70914 29.50557 H2O - H 17.25873 -13.82310 29.66545 H2O - H 15.79133 -14.46600 29.94159 H2O - O 16.39019 -5.335790 31.35442 H2O - H 16.83003 -4.989860 32.18320 H2O - H 16.80305 -6.214320 31.11416 H2O - O 19.04336 -2.576530 31.83352 H2O - H 19.32575 -2.819570 30.90552 H2O - H 19.83079 -2.667100 32.44323 H2O - O 21.18748 -20.97132 31.88899 H2O - H 20.47700 -20.28879 31.71760 H2O - H 21.76469 -21.04561 31.07578 H2O - O 21.89556 -15.84518 31.05404 H2O - H 21.72455 -16.19506 30.13298 H2O - H 21.04560 -15.46149 31.41508 H2O - O 19.81938 -11.34531 29.89428 H2O - H 20.60218 -11.28532 30.51364 H2O - H 20.01481 -10.80480 29.07595 H2O - O 17.20353 -8.750330 25.01735 H2O - H 16.47161 -8.598880 25.68171 H2O - H 17.64996 -7.876200 24.82609 H2O - O 18.76841 -7.260560 32.21084 H2O - H 17.95646 -7.844290 32.20865 H2O - H 19.22650 -7.350420 33.09520 H2O - O 16.47612 -4.553710 25.74611 H2O - H 16.28993 -3.982760 24.94652 H2O - H 17.28769 -4.200380 26.21142 H2O - O 12.69698 -27.28056 25.38092 H2O - H 13.58016 -26.83531 25.23344 H2O - H 12.85580 -28.23902 25.61784 H2O - O 16.76638 -23.84846 28.54644 H2O - H 15.80176 -24.10346 28.47938 H2O - H 17.23260 -24.50694 29.13723 H2O - O 16.56218 -21.78427 22.29626 H2O - H 16.43577 -21.85010 21.30647 H2O - H 15.68313 -21.56307 22.71857 H2O - O 15.64796 -18.45668 23.51009 H2O - H 15.73892 -18.26442 22.53297 H2O - H 16.55975 -18.47495 23.92034 H2O - O 18.08882 -19.54684 24.63795 H2O - H 18.80005 -19.11741 25.19450 H2O - H 18.49551 -19.85375 23.77748 H2O - O 18.66039 -23.07798 40.14453 H2O - H 18.99216 -23.59694 39.35674 H2O - H 18.05283 -22.35334 39.81932 H2O - O 21.25311 -2.086800 36.22499 H2O - H 20.61573 -1.400810 36.57593 H2O - H 22.00694 -2.187150 36.87436 H2O - O 15.63039 -9.986290 38.89732 H2O - H 15.32381 -9.073360 39.16670 H2O - H 15.40822 -10.62926 39.63027 H2O - O 25.33104 -0.7707900 35.24445 H2O - H 24.58560 -0.2297600 35.63382 H2O - H 25.10384 -0.9961000 34.29703 H2O - O 19.28487 -17.61556 36.33869 H2O - H 18.65102 -16.90813 36.65137 H2O - H 19.08253 -18.46592 36.82443 H2O - O 18.11297 -9.044780 35.29243 H2O - H 17.39226 -9.654270 34.96212 H2O - H 18.22461 -9.182750 36.27655 H2O - O 19.05540 -3.880980 36.72121 H2O - H 19.88035 -3.326400 36.61209 H2O - H 18.94873 -4.460830 35.91350 H2O - O 21.29098 -1.931850 33.52554 H2O - H 21.41934 -1.764260 34.50300 H2O - H 22.11450 -2.368540 33.16342 H2O - O 15.98502 -24.73367 32.07112 H2O - H 16.83373 -24.20807 32.01262 H2O - H 15.49629 -24.46372 32.90075 H2O - O 20.48998 -16.79813 33.66588 H2O - H 19.89704 -16.81155 34.47101 H2O - H 21.35903 -17.23428 33.89940 H2O - O 22.71936 -8.123800 34.21114 H2O - H 23.44886 -7.693380 34.74271 H2O - H 22.53733 -7.563850 33.40286 H2O - O 24.13375 -4.238320 30.35683 H2O - H 24.06173 -4.845330 29.56540 H2O - H 24.58960 -4.730100 31.09868 H2O - O 19.50709 -6.778290 25.49175 H2O - H 18.81828 -6.768300 26.21662 H2O - H 19.16790 -6.242380 24.71861 H2O - O 21.99855 -5.528570 25.48140 H2O - H 22.12047 -5.639810 24.49511 H2O - H 21.10547 -5.897740 25.73854 H2O - O 17.31542 -3.027700 38.51267 H2O - H 16.90604 -2.228040 38.07340 H2O - H 17.90022 -3.494650 37.84937 H2O - O 16.44975 -18.60350 32.08472 H2O - H 16.46971 -19.60082 32.15520 H2O - H 16.63509 -18.34449 31.13680 H2O - O 25.32575 -21.63828 34.41992 H2O - H 24.48190 -21.17593 34.14764 H2O - H 25.52842 -22.35596 33.75369 H2O - O 16.69251 -8.762610 31.43296 H2O - H 17.07805 -9.682880 31.49964 H2O - H 16.39283 -8.607070 30.49168 H2O - O 22.47257 -6.848990 31.80107 H2O - H 23.25969 -6.234070 31.75299 H2O - H 21.86416 -6.653060 31.03201 H2O - O 17.73445 -11.47552 25.20696 H2O - H 17.79314 -10.47916 25.26881 H2O - H 16.87737 -11.77372 25.62706 H2O - O 27.25489 -6.183940 28.85295 H2O - H 27.99622 -6.644330 28.36462 H2O - H 27.65186 -5.574230 29.53900 H2O - O 17.85386 -6.972610 27.56837 H2O - H 18.07320 -6.416410 28.36995 H2O - H 16.90361 -7.276200 27.63804 H2O - O 18.89021 -3.176360 26.34452 H2O - H 18.34517 -2.956600 27.15361 H2O - H 19.84582 -3.281870 26.61964 H2O - O 17.95931 -16.90761 29.70322 H2O - H 17.08558 -16.54642 30.02901 H2O - H 18.33096 -16.28080 29.01840 H2O - O 16.40109 -18.55415 27.36122 H2O - H 16.80667 -19.40530 27.02797 H2O - H 16.15475 -18.67060 28.32338 H2O - O 19.23358 -12.06548 22.89261 H2O - H 18.64273 -11.67501 23.59861 H2O - H 19.56499 -12.95515 23.20674 H2O - O 23.14338 -11.55770 24.09388 H2O - H 23.34835 -12.38902 24.61050 H2O - H 22.22095 -11.25192 24.32972 H2O - O 21.49145 -5.689660 22.79302 H2O - H 20.55857 -5.422320 23.03439 H2O - H 21.48827 -6.067030 21.86697 H2O - O 19.81918 -6.501770 29.79428 H2O - H 19.54152 -6.684490 30.73743 H2O - H 20.27663 -7.313370 29.43092 H2O - O 19.33776 -0.9394100 22.28597 H2O - H 18.90530 -0.1972600 21.77392 H2O - H 18.68336 -1.292520 22.95460 H2O - O 19.08472 -27.16397 27.59298 H2O - H 18.48648 -26.66071 28.21656 H2O - H 19.63139 -27.81116 28.12429 H2O - O 18.36209 -23.55740 24.46442 H2O - H 17.72563 -23.35683 23.71965 H2O - H 18.47706 -24.54855 24.53083 H2O - O 20.28199 -19.59177 26.51262 H2O - H 19.56084 -19.81550 27.16827 H2O - H 20.25793 -20.25906 25.76821 H2O - O 20.29403 -14.70573 24.66452 H2O - H 20.77593 -15.48956 25.05615 H2O - H 20.16465 -14.01818 25.37904 H2O - O 19.15551 -21.12592 22.26396 H2O - H 19.39614 -21.43782 21.34482 H2O - H 18.19776 -21.35331 22.44010 H2O - O 20.46836 -9.546040 22.53772 H2O - H 20.22492 -10.50628 22.67438 H2O - H 21.26313 -9.331960 23.10563 H2O - O 23.52803 -26.05462 22.66627 H2O - H 23.02524 -26.85434 22.99437 H2O - H 22.94625 -25.24708 22.76339 H2O - O 17.66980 -16.62798 40.47766 H2O - H 17.44420 -16.53761 39.50764 H2O - H 18.09296 -15.77741 40.78986 H2O - O 16.94103 -21.14852 39.40900 H2O - H 17.36455 -20.69206 40.19149 H2O - H 16.22174 -20.55800 39.04306 H2O - O 16.75190 -11.60360 35.42353 H2O - H 15.80798 -11.50084 35.73731 H2O - H 16.74873 -12.08596 34.54756 H2O - O 20.81665 -5.248070 38.53493 H2O - H 20.12423 -5.096040 37.82963 H2O - H 21.42738 -5.980200 38.23327 H2O - O 19.40989 -26.48562 40.64717 H2O - H 19.51881 -25.50781 40.82612 H2O - H 19.77721 -26.99739 41.42381 H2O - O 16.31985 -13.10700 32.98840 H2O - H 15.60052 -12.49670 32.65657 H2O - H 15.92118 -14.00657 33.16681 H2O - O 21.87024 -7.559750 28.09457 H2O - H 22.11943 -7.091870 27.24664 H2O - H 22.70230 -7.909140 28.52539 H2O - O 18.52624 -6.022220 34.91095 H2O - H 18.06921 -6.886240 35.12211 H2O - H 18.02039 -5.560750 34.18214 H2O - O 23.77718 -2.213130 37.34289 H2O - H 24.05623 -1.478130 36.72490 H2O - H 24.18461 -2.049690 38.24137 H2O - O 17.56517 -26.94127 36.75801 H2O - H 17.09548 -27.61203 36.18401 H2O - H 17.28806 -27.08146 37.70856 H2O - O 18.76326 -19.43327 29.19806 H2O - H 18.32096 -20.17838 29.69724 H2O - H 18.38504 -18.56404 29.51648 H2O - O 19.98870 -24.40012 37.79138 H2O - H 19.67451 -25.34519 37.70118 H2O - H 20.98122 -24.40162 37.91346 H2O - O 16.35797 -13.60424 37.64069 H2O - H 16.53265 -13.37109 36.68407 H2O - H 15.38002 -13.77860 37.75563 H2O - O 21.99832 -7.361120 37.39898 H2O - H 21.71131 -8.120320 37.98313 H2O - H 21.75509 -7.573930 36.45264 H2O - O 24.19687 -3.906990 35.22330 H2O - H 23.86953 -3.599910 34.32968 H2O - H 23.80921 -3.313770 35.92885 H2O - O 17.36998 -4.125750 33.45202 H2O - H 17.76227 -3.380480 32.91287 H2O - H 16.61282 -3.764680 33.99639 H2O - O 17.02052 -21.73358 30.17517 H2O - H 16.34875 -21.04865 29.89307 H2O - H 17.01261 -22.48321 29.51335 H2O - O 20.13068 -14.19811 32.59294 H2O - H 20.32516 -14.90352 33.27454 H2O - H 20.32132 -13.30219 32.99417 H2O - O 20.82816 -19.34419 39.25784 H2O - H 20.02885 -19.64997 38.74053 H2O - H 20.57394 -18.54170 39.79765 H2O - O 17.83066 -11.06689 31.85738 H2O - H 18.62954 -11.11002 31.25744 H2O - H 17.70494 -11.95969 32.28994 H2O - O 24.19677 -8.263340 29.17131 H2O - H 24.72628 -8.368390 30.01308 H2O - H 24.65191 -7.591440 28.58701 H2O - O 24.99767 -6.188340 32.16421 H2O - H 25.53511 -5.867330 32.94402 H2O - H 25.33894 -7.086340 31.88647 H2O - O 21.27090 -8.839510 25.38907 H2O - H 22.21496 -8.516420 25.45518 H2O - H 20.66603 -8.048370 25.29831 H2O - O 23.53564 -3.058050 32.72506 H2O - H 23.66876 -3.457540 31.81804 H2O - H 24.06813 -2.213790 32.78574 H2O - O 24.53254 -4.382810 25.92786 H2O - H 24.70298 -3.890560 25.07426 H2O - H 23.69774 -4.923820 25.82575 H2O - O 26.54812 -19.39517 35.34454 H2O - H 26.37609 -18.59010 34.77686 H2O - H 25.93986 -20.13219 35.04986 H2O - O 25.63762 -23.20858 32.21377 H2O - H 26.42684 -23.35216 31.61669 H2O - H 24.95617 -22.66727 31.72120 H2O - O 18.80610 -13.95660 30.44092 H2O - H 19.25847 -13.11302 30.15158 H2O - H 19.20553 -14.25444 31.30796 H2O - O 22.65147 -13.17956 28.17984 H2O - H 22.36247 -12.94786 29.10871 H2O - H 22.35941 -12.45034 27.56103 H2O - O 23.74808 -13.93394 25.48132 H2O - H 23.41618 -14.78638 25.07734 H2O - H 23.38759 -13.85705 26.41091 H2O - O 24.87041 -5.969350 28.05537 H2O - H 24.69556 -5.350280 27.28974 H2O - H 25.85776 -6.027030 28.20307 H2O - O 20.23906 -3.709950 29.52221 H2O - H 20.86321 -3.456570 28.78314 H2O - H 20.32142 -4.692340 29.68989 H2O - O 25.79682 -6.730890 23.91841 H2O - H 26.73244 -7.036900 24.09442 H2O - H 25.80043 -5.738030 23.79917 H2O - O 21.70369 -1.036600 24.06783 H2O - H 21.45915 -0.5418300 24.90174 H2O - H 21.08096 -0.7602500 23.33582 H2O - O 21.83546 -23.17086 26.81251 H2O - H 22.15942 -24.10470 26.66089 H2O - H 22.50212 -22.53282 26.42718 H2O - O 20.31830 -26.17936 25.02525 H2O - H 19.82255 -26.82945 25.60111 H2O - H 21.22483 -26.02737 25.41909 H2O - O 19.87005 -18.62781 31.61697 H2O - H 20.03950 -17.87266 32.25025 H2O - H 19.26753 -18.30584 30.88669 H2O - O 17.83861 -16.59398 25.73971 H2O - H 18.41060 -16.01718 26.32292 H2O - H 17.35185 -17.25081 26.31558 H2O - O 25.00066 -9.498620 22.86960 H2O - H 24.19396 -10.01115 23.16378 H2O - H 24.92894 -8.561910 23.21227 H2O - O 15.79862 -3.715890 23.00331 H2O - H 16.21909 -3.889390 22.11274 H2O - H 14.96940 -4.269440 23.08057 H2O - O 17.29584 -1.288550 23.87232 H2O - H 17.16921 -1.325210 24.86359 H2O - H 16.74282 -2.007250 23.45083 H2O - O 26.02240 -15.86732 23.08704 H2O - H 26.82988 -15.59716 22.56265 H2O - H 25.20906 -15.49687 22.63844 H2O - O 17.18005 -21.23702 26.58417 H2O - H 17.57077 -20.80386 25.77194 H2O - H 17.38027 -22.21630 26.55397 H2O - O 24.19549 -16.75116 24.81821 H2O - H 24.92338 -16.52678 24.17026 H2O - H 24.61007 -17.00512 25.69206 H2O - O 28.04259 -17.62085 22.68785 H2O - H 27.45089 -17.59277 23.49352 H2O - H 28.32229 -18.56742 22.52729 H2O - O 24.55761 -21.61192 22.71491 H2O - H 23.79996 -22.25826 22.62425 H2O - H 24.19663 -20.68186 22.64652 H2O - O 20.59565 -18.77998 22.60462 H2O - H 19.86078 -19.45816 22.59878 H2O - H 20.18977 -17.86643 22.63084 H2O - O 18.62829 -16.80159 22.91298 H2O - H 18.17052 -16.89461 23.79718 H2O - H 19.02507 -15.88576 22.85121 H2O - O 22.81434 -12.72975 21.66678 H2O - H 22.31085 -12.19097 20.99134 H2O - H 23.05871 -12.13645 22.43377 H2O - O 18.34490 -4.854970 40.31693 H2O - H 19.20829 -5.165810 39.91953 H2O - H 17.99579 -4.093080 39.77134 H2O - O 17.98040 -12.18400 39.06034 H2O - H 17.21962 -12.53381 38.51366 H2O - H 18.51207 -11.54776 38.50129 H2O - O 18.48933 -9.502360 38.00401 H2O - H 17.53505 -9.553900 38.29845 H2O - H 19.03635 -9.125060 38.75128 H2O - O 22.62413 -23.89947 38.05110 H2O - H 22.77886 -22.95597 38.34411 H2O - H 23.27157 -24.49430 38.52754 H2O - O 22.35413 -21.23273 40.74733 H2O - H 21.65020 -20.69502 40.28327 H2O - H 22.26647 -21.09395 41.73377 H2O - O 21.12050 -9.390240 39.05530 H2O - H 21.17930 -9.319810 40.05108 H2O - H 20.98146 -10.34930 38.80855 H2O - O 25.22208 -8.323270 37.57320 H2O - H 24.70647 -7.789580 36.90289 H2O - H 26.14900 -7.953040 37.63450 H2O - O 22.82817 -3.658970 39.50928 H2O - H 22.03693 -4.200890 39.79259 H2O - H 22.89269 -3.681620 38.51162 H2O - O 23.65523 -26.70396 36.74284 H2O - H 22.85774 -26.35771 36.24875 H2O - H 24.06482 -25.95196 37.25929 H2O - O 18.76011 -20.18319 37.75488 H2O - H 18.08452 -20.58752 38.37141 H2O - H 18.77849 -20.71241 36.90659 H2O - O 18.85505 -14.20594 40.95632 H2O - H 19.79014 -14.43080 40.68239 H2O - H 18.59859 -13.33425 40.53873 H2O - O 19.55184 -12.16518 35.86662 H2O - H 18.60380 -11.85540 35.93913 H2O - H 20.07274 -11.48723 35.34792 H2O - O 24.35011 -10.03410 33.32611 H2O - H 24.09261 -10.87388 33.80409 H2O - H 23.69252 -9.317460 33.55847 H2O - O 25.07086 -0.8215000 32.46951 H2O - H 26.04267 -0.7630500 32.24111 H2O - H 24.56571 -0.1806600 31.89145 H2O - O 18.90276 -22.49683 35.84055 H2O - H 19.43179 -23.06256 36.47307 H2O - H 19.31176 -22.56371 34.93046 H2O - O 20.49624 -23.19039 33.32972 H2O - H 21.00249 -23.45532 34.15040 H2O - H 20.84750 -22.31228 33.00485 H2O - O 22.15984 -23.63882 35.32302 H2O - H 22.28851 -23.68685 36.31354 H2O - H 22.96040 -24.03703 34.87521 H2O - O 16.92038 -20.94332 33.64274 H2O - H 17.23050 -21.74591 33.13316 H2O - H 17.69698 -20.32769 33.77652 H2O - O 21.46722 -11.18847 31.89954 H2O - H 22.20726 -11.73697 32.28877 H2O - H 21.08381 -10.60926 32.61892 H2O - O 24.40717 -6.598690 35.54833 H2O - H 25.24343 -6.811000 35.04277 H2O - H 24.20226 -5.626280 35.43680 H2O - O 26.84088 -10.51247 34.35376 H2O - H 25.91993 -10.27835 34.04225 H2O - H 27.45434 -10.52294 33.56410 H2O - O 25.23222 -2.426750 28.60088 H2O - H 24.79432 -3.012940 27.91925 H2O - H 24.90582 -2.690160 29.50867 H2O - O 18.01468 -23.13465 32.13984 H2O - H 18.98452 -23.33026 32.28523 H2O - H 17.93274 -22.39002 31.47741 H2O - O 16.84494 -24.11680 36.06495 H2O - H 17.07089 -24.88971 36.65786 H2O - H 17.69228 -23.65689 35.79944 H2O - O 22.97626 -17.77593 35.06999 H2O - H 22.94956 -18.73217 34.77861 H2O - H 22.64767 -17.71785 36.01267 H2O - O 22.75399 -20.42479 34.26979 H2O - H 22.60141 -20.63009 33.30306 H2O - H 22.52454 -21.23417 34.81039 H2O - O 20.62482 -9.902380 34.39929 H2O - H 19.76333 -9.412760 34.53386 H2O - H 21.38256 -9.273170 34.57230 H2O - O 19.62995 -9.017090 28.01741 H2O - H 20.56387 -8.659610 28.01832 H2O - H 18.99591 -8.259430 27.86266 H2O - O 28.53853 -5.160100 31.22141 H2O - H 27.65814 -4.994700 31.66589 H2O - H 29.01590 -5.887450 31.71443 H2O - O 23.95839 -1.150210 26.47364 H2O - H 24.73563 -1.369220 27.06349 H2O - H 24.04025 -1.674620 25.62612 H2O - O 24.00938 -3.249230 23.29971 H2O - H 23.00991 -3.273620 23.27818 H2O - H 24.34143 -2.902880 22.42233 H2O - O 24.15349 -26.17051 31.03517 H2O - H 23.20008 -25.86892 31.04271 H2O - H 24.56949 -25.89949 30.16713 H2O - O 25.97853 -25.86774 28.92360 H2O - H 25.94310 -25.38105 28.05074 H2O - H 26.50609 -26.70847 28.80166 H2O - O 21.67578 -25.21880 31.58010 H2O - H 20.91459 -25.85314 31.71502 H2O - H 21.32925 -24.28287 31.64302 H2O - O 24.45303 -16.67657 31.80516 H2O - H 23.54015 -16.39804 31.50674 H2O - H 24.53913 -16.49821 32.78536 H2O - O 26.90200 -20.22410 29.28747 H2O - H 27.28347 -20.87108 29.94770 H2O - H 26.07611 -19.81659 29.67714 H2O - O 18.94226 -14.95115 28.14002 H2O - H 19.22703 -14.16912 27.58565 H2O - H 18.79825 -14.64310 29.08042 H2O - O 21.71138 -2.748870 27.10071 H2O - H 22.36884 -1.995780 27.12529 H2O - H 21.96885 -3.376470 26.36599 H2O - O 29.14157 -3.500350 27.64390 H2O - H 28.60868 -2.668430 27.79860 H2O - H 28.51171 -4.266960 27.51907 H2O - O 23.09775 -19.29486 28.00582 H2O - H 22.19167 -18.89422 28.14189 H2O - H 23.61924 -18.70754 27.38687 H2O - O 25.16080 -17.69725 27.15813 H2O - H 25.06399 -16.82705 27.64123 H2O - H 25.99068 -18.15300 27.48000 H2O - O 28.59114 -13.80178 34.07789 H2O - H 27.79010 -13.20586 34.02120 H2O - H 28.42997 -14.61148 33.51361 H2O - O 21.38839 -16.69937 28.40704 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- O 6.444020 11.84191 32.01120 H2O - H 6.107840 12.27359 32.84824 H2O - H 7.228490 12.36231 31.67388 H2O - O 0.9929600 12.91865 26.38663 H2O - H 1.220250 12.09984 25.85948 H2O - H 1.501410 12.89813 27.24748 H2O - O 1.683400 26.31914 22.84375 H2O - H 1.952950 25.71971 22.09007 H2O - H 1.398440 27.20063 22.46722 H2O - O 2.598180 24.13329 24.20869 H2O - H 2.478700 25.07877 23.90572 H2O - H 2.278820 24.05560 25.15313 H2O - O 1.866620 2.459460 28.12447 H2O - H 1.838890 1.734250 27.43650 H2O - H 1.655370 2.063150 29.01796 H2O - O 6.328140 7.066570 22.88544 H2O - H 7.031440 7.038640 23.59578 H2O - H 5.772390 6.237780 22.95057 H2O - O 1.571910 14.80889 24.32007 H2O - H 1.366690 13.93244 24.75565 H2O - H 2.310780 15.25404 24.82594 H2O - O 0.5988700 15.30719 21.80337 H2O - H 0.8874900 15.22488 22.75727 H2O - H 8.3970003E-02 16.15763 21.69558 H2O - O 4.840600 25.92926 25.02176 H2O - H 4.414860 25.02668 24.95782 H2O - H 5.797580 25.81509 25.28853 H2O - O 2.165430 9.772230 21.86405 H2O - H 2.033960 10.70920 22.18779 H2O - H 2.587630 9.235900 22.59486 H2O - O 0.7993800 4.845440 22.68318 H2O - H 0.2349500 5.528730 23.14637 H2O - H 0.2529400 4.407610 21.96924 H2O - O 5.147450 20.56924 40.71772 H2O - H 5.405330 21.47186 41.06235 H2O - H 4.175670 20.42078 40.90103 H2O - O 1.245110 22.24548 40.01440 H2O - H 1.804990 22.87444 39.47502 H2O - H 1.793520 21.89884 40.77538 H2O - O 3.604540 15.80124 40.77585 H2O - H 3.099160 16.46177 40.22061 H2O - H 2.987730 15.42287 41.46606 H2O - O 9.349580 17.31903 39.19780 H2O - H 9.395630 18.11076 39.80694 H2O - H 9.002980 17.61740 38.30851 H2O - O 2.256650 19.72416 41.21395 H2O - H 1.773810 18.85219 41.29476 H2O - H 1.974150 20.17053 40.36486 H2O - O 3.334940 26.76302 39.99738 H2O - H 3.032280 26.00261 39.42276 H2O - H 3.812230 26.39333 40.79457 H2O - O 2.150730 21.07932 36.65143 H2O - H 1.568590 20.28499 36.47774 H2O - H 2.927570 21.05222 36.02232 H2O - O 3.893070 25.13682 36.22625 H2O - H 4.818930 24.84314 36.46402 H2O - H 3.945130 26.02357 35.76694 H2O - O 7.822920 17.39263 35.14307 H2O - H 7.220160 17.45904 34.34791 H2O - H 8.163280 16.45480 35.21098 H2O - O 6.221070 21.70051 33.10740 H2O - H 6.992880 21.41452 33.67531 H2O - H 6.096250 21.03189 32.37435 H2O - O 1.563990 9.110740 35.02085 H2O - H 1.267190 9.411290 35.92726 H2O - H 1.185990 9.733630 34.33592 H2O - O 0.9867800 6.567340 35.25156 H2O - H 1.638450 5.815410 35.15195 H2O - H 1.436800 7.420000 34.98611 H2O - O 0.7049800 9.843770 37.40614 H2O - H 1.338230 9.266150 37.92126 H2O - H 1.6770000E-02 10.20624 38.03463 H2O - O 1.935100 5.152950 32.19738 H2O - H 1.838020 4.749230 31.28766 H2O - H 2.235470 6.101550 32.09769 H2O - O 4.131590 13.33082 33.25199 H2O - H 4.617090 14.19813 33.36179 H2O - H 3.154960 13.51986 33.14965 H2O - O 6.420150 22.30790 27.78552 H2O - H 5.719570 22.27274 27.07282 H2O - H 6.389090 23.20674 28.22271 H2O - O 8.862970 23.46735 35.67712 H2O - H 9.482300 22.70523 35.48844 H2O - H 8.759780 24.01140 34.84444 H2O - O 6.634510 26.29864 31.16630 H2O - H 5.736570 26.50116 31.55706 H2O - H 7.126210 25.68999 31.78902 H2O - O 7.472570 14.80133 28.25548 H2O - H 6.582150 14.76607 27.80171 H2O - H 7.643190 13.92068 28.69745 H2O - O 4.502370 12.48752 30.26723 H2O - H 4.302400 13.20731 30.93200 H2O - H 5.361450 12.04387 30.52249 H2O - O 7.694640 19.85278 28.26156 H2O - H 8.357260 20.06440 28.98000 H2O - H 7.178090 20.68157 28.04644 H2O - O 4.773770 25.96671 27.72784 H2O - H 5.137130 25.97740 26.79626 H2O - H 5.130530 25.16226 28.20280 H2O - O 8.899250 23.89970 27.46294 H2O - H 8.727770 22.91785 27.38195 H2O - H 9.866610 24.04076 27.67347 H2O - O 2.418280 11.82401 28.47513 H2O - H 3.153970 12.07850 29.10281 H2O - H 1.587650 11.65421 29.00544 H2O - O 8.162740 1.459930 30.84984 H2O - H 7.585120 2.218010 30.54709 H2O - H 7.676830 0.6010400 30.68798 H2O - O 2.412350 18.87721 23.29134 H2O - H 1.569350 18.54935 22.86489 H2O - H 3.143760 18.86383 22.60953 H2O - O 4.492750 19.65516 28.72744 H2O - H 4.860890 18.79840 29.08859 H2O - H 4.774680 19.74897 27.77260 H2O - O 4.572930 22.04077 25.77160 H2O - H 4.736520 22.23812 24.80501 H2O - H 4.660620 21.05541 25.91780 H2O - O 8.623880 0.8084200 25.35853 H2O - H 8.057930 1.556960 25.01299 H2O - H 9.573320 1.118760 25.40599 H2O - O 4.537210 1.111330 29.09087 H2O - H 5.391040 1.626290 29.01476 H2O - H 4.548200 0.3697700 28.42008 H2O - O 2.003160 4.858280 29.50523 H2O - H 1.763810 3.994690 29.06147 H2O - H 2.782070 5.261460 29.02487 H2O - O 2.019360 6.275140 26.85914 H2O - H 2.424780 5.379380 26.67682 H2O - H 2.611170 6.981040 26.46995 H2O - O 1.963400 12.67505 22.34678 H2O - H 2.763740 12.99452 21.83944 H2O - H 1.579530 13.44354 22.85870 H2O - O 7.270460 25.25306 25.84189 H2O - H 7.653090 26.15340 26.04918 H2O - H 7.853220 24.55326 26.25502 H2O - O 4.242860 26.48362 22.45666 H2O - H 4.353960 25.99100 23.31979 H2O - H 3.597650 27.23480 22.59603 H2O - O 5.384020 1.010530 22.09944 H2O - H 4.804050 1.607630 22.65362 H2O - H 5.766370 1.543890 21.34489 H2O - O 2.740860 3.040180 23.55027 H2O - H 1.970350 3.594040 23.23476 H2O - H 2.763730 3.061040 24.54979 H2O - O 3.140140 3.710030 26.26768 H2O - H 4.094330 3.428150 26.16733 H2O - H 2.727250 3.187180 27.01344 H2O - O 2.684210 10.52692 25.58712 H2O - H 2.950320 11.09476 26.36606 H2O - H 3.353950 9.791870 25.48151 H2O - O 3.104630 7.693680 23.42004 H2O - H 3.528550 7.662440 24.32520 H2O - H 3.678290 7.184190 22.77868 H2O - O 4.891510 14.24212 38.55280 H2O - H 4.733800 14.75983 39.39370 H2O - H 4.083510 14.32303 37.96920 H2O - O 6.387630 3.357980 41.29974 H2O - H 6.250770 2.487960 40.82611 H2O - H 5.967070 3.300670 42.20519 H2O - O 2.888720 14.35898 36.78291 H2O - H 3.015010 13.58246 36.16559 H2O - H 2.493690 14.02754 37.63970 H2O - O 3.631230 10.55174 39.12150 H2O - H 4.284060 10.84513 39.81988 H2O - H 2.800340 11.10158 39.20697 H2O - O 10.91724 21.59329 35.53335 H2O - H 11.59704 22.28635 35.77319 H2O - H 11.37157 20.85781 35.03071 H2O - O 7.171640 0.8349700 36.78369 H2O - H 6.865550 1.009240 35.84777 H2O - H 7.143810 1.693290 37.29606 H2O - O 2.083200 11.90505 35.85008 H2O - H 1.968910 11.19474 36.54464 H2O - H 1.183600 12.27428 35.61686 H2O - O 6.149880 11.62599 35.18071 H2O - H 6.611720 12.05245 35.95842 H2O - H 5.183350 11.88177 35.20112 H2O - O 6.480970 18.22601 40.11835 H2O - H 6.899000 18.22199 39.20992 H2O - H 5.952530 19.06822 40.22528 H2O - O 6.274420 24.06801 36.48509 H2O - H 6.389420 23.34177 37.16284 H2O - H 6.973710 23.96166 35.77821 H2O - O 4.958040 20.20958 38.09987 H2O - H 4.908860 20.13487 39.09586 H2O - H 4.028570 20.20618 37.73099 H2O - O 4.803460 7.557280 32.96908 H2O - H 5.029500 8.298700 32.33725 H2O - H 3.893750 7.208740 32.74335 H2O - O 2.847460 5.076890 39.51979 H2O - H 2.909090 6.021810 39.84126 H2O - H 3.390630 4.985240 38.68519 H2O - O 7.369460 9.102460 34.85083 H2O - H 6.896460 9.750120 35.44817 H2O - H 6.706270 8.709100 34.21407 H2O - O 1.347530 15.13582 33.88433 H2O - H 0.3587900 15.00425 33.81305 H2O - H 1.523680 15.99324 34.36784 H2O - O 5.781970 24.59559 33.45291 H2O - H 4.797460 24.76515 33.40824 H2O - H 5.944180 23.61433 33.34889 H2O - O 1.578840 25.66207 30.36824 H2O - H 1.686930 25.68447 29.37435 H2O - H 0.6138100 25.51220 30.58332 H2O - O 2.833610 4.529990 34.53932 H2O - H 2.273780 4.543820 33.71083 H2O - H 2.721410 3.643520 34.98831 H2O - O 8.595090 8.947430 31.55235 H2O - H 8.363150 7.995740 31.75357 H2O - H 9.571640 9.003200 31.34441 H2O - O 2.068070 16.03317 31.49143 H2O - H 1.280520 16.15298 30.88694 H2O - H 1.777800 15.52111 32.29985 H2O - O 8.621130 20.17823 34.68797 H2O - H 8.599070 19.24399 35.04393 H2O - H 9.415700 20.64943 35.07089 H2O - O 6.608160 22.38960 38.70321 H2O - H 7.584870 22.17607 38.72441 H2O - H 6.093950 21.53532 38.62707 H2O - O 10.11842 27.08054 36.16888 H2O - H 10.25053 28.04267 36.40735 H2O - H 9.528510 26.65705 36.85638 H2O - O 4.027580 6.970230 28.77281 H2O - H 3.419030 7.229250 29.52286 H2O - H 4.956560 6.875620 29.13065 H2O - O 0.9897400 1.278080 30.31023 H2O - H 0.8486100 1.284110 31.30020 H2O - H 1.214690 0.3469100 30.02328 H2O - O 5.817590 15.30901 33.43679 H2O - H 6.154560 15.58609 32.53697 H2O - H 6.574900 14.91206 33.95537 H2O - O 3.223940 16.26391 25.68647 H2O - H 3.893280 16.46728 24.97189 H2O - H 3.036290 17.10184 26.19898 H2O - O 4.002720 17.80406 31.33008 H2O - H 3.693800 18.46044 32.01836 H2O - H 3.322180 17.07547 31.25243 H2O - O 5.146330 19.46845 26.02793 H2O - H 6.133510 19.48762 25.86952 H2O - H 4.747860 18.72967 25.48440 H2O - O 0.6634100 1.799960 37.57164 H2O - H 8.2309999E-02 2.220100 36.87463 H2O - H 9.1980003E-02 1.240320 38.17186 H2O - O 7.155450 2.232600 34.25693 H2O - H 7.959040 2.313950 33.66732 H2O - H 6.758090 3.141160 34.38588 H2O - O 3.891780 8.097700 26.20872 H2O - H 3.827670 7.650580 27.10090 H2O - H 4.857230 8.228840 25.98353 H2O - O 5.837380 18.87454 22.10713 H2O - H 5.324090 19.72240 22.24006 H2O - H 5.596980 18.48959 21.21605 H2O - O 6.672630 23.52477 23.55676 H2O - H 7.589340 23.27450 23.24530 H2O - H 6.756000 24.17857 24.30882 H2O - O 10.85409 20.25965 26.06541 H2O - H 11.06595 20.48500 27.01638 H2O - H 11.38791 19.45725 25.79862 H2O - O 6.466940 24.63448 29.15787 H2O - H 7.442180 24.41367 29.14564 H2O - H 6.267200 25.16227 29.98343 H2O - O 7.236430 2.939290 23.51487 H2O - H 7.986660 3.335350 22.98544 H2O - H 6.750480 2.280510 22.94054 H2O - O 9.270450 3.595700 21.93932 H2O - H 9.957820 3.180780 21.34321 H2O - H 9.366250 4.590190 21.89680 H2O - O 5.667570 2.900410 25.78664 H2O - H 6.284240 2.276610 26.26682 H2O - H 5.946350 2.953150 24.82773 H2O - O 5.739420 12.13914 26.62282 H2O - H 5.099580 12.85208 26.90971 H2O - H 5.851140 11.48686 27.37252 H2O - O 8.443180 18.54668 21.81066 H2O - H 7.447910 18.63678 21.77417 H2O - H 8.813540 18.69913 20.89437 H2O - O 5.406270 21.46277 22.15762 H2O - H 4.514350 21.86380 21.94866 H2O - H 5.955100 22.13838 22.64989 H2O - O 11.83574 21.64168 28.32501 H2O - H 10.99826 21.40443 28.81728 H2O - H 11.86151 22.63266 28.19349 H2O - O 9.157680 22.76220 22.35852 H2O - H 9.625250 23.45032 22.91339 H2O - H 9.290560 21.86507 22.77983 H2O - O 6.356770 5.519840 26.58307 H2O - H 5.834010 4.670680 26.50803 H2O - H 7.274850 5.365440 26.21797 H2O - O 5.701110 10.62389 24.42041 H2O - H 4.895870 10.79014 23.85125 H2O - H 5.676500 11.24715 25.20204 H2O - O 3.984080 5.352120 22.19268 H2O - H 3.706920 5.324450 21.23225 H2O - H 3.390820 4.740580 22.71618 H2O - O 5.386790 12.03620 40.55293 H2O - H 6.366590 11.90077 40.70008 H2O - H 5.261080 12.73504 39.84878 H2O - O 7.104220 13.11141 37.19083 H2O - H 7.912010 13.45842 37.66733 H2O - H 6.290060 13.53493 37.58804 H2O - O 9.910740 19.73072 40.74987 H2O - H 9.909280 19.96334 41.72244 H2O - H 9.378390 20.41710 40.25441 H2O - O 7.546690 5.432610 39.39869 H2O - H 6.888800 5.540040 40.14410 H2O - H 7.887380 6.335910 39.13798 H2O - O 7.972920 7.808700 38.23528 H2O - H 8.214170 8.700580 37.85270 H2O - H 7.204930 7.433420 37.71627 H2O - O 5.554480 9.428390 37.54651 H2O - H 4.998570 8.928410 36.88244 H2O - H 4.946260 9.923890 38.16664 H2O - O 1.812100 18.42878 35.16022 H2O - H 1.893500 18.95089 34.31124 H2O - H 2.637520 17.87679 35.27851 H2O - O 3.402640 2.037760 38.50277 H2O - H 2.492300 2.041020 38.08894 H2O - H 3.322140 1.740790 39.45426 H2O - O 6.185960 6.584080 36.78451 H2O - H 5.630820 7.270880 36.31534 H2O - H 5.577410 5.908070 37.20008 H2O - O 8.489170 14.84467 34.78593 H2O - H 8.598870 13.99015 35.29365 H2O - H 9.131310 14.84778 34.01934 H2O - O 7.463810 18.84129 37.17870 H2O - H 7.623040 18.29843 36.35410 H2O - H 6.584110 19.30865 37.09095 H2O - O 8.948680 21.03252 38.27158 H2O - H 9.718520 21.33630 37.71028 H2O - H 8.487930 20.27813 37.80402 H2O - O 9.513240 24.52839 33.07751 H2O - H 9.269220 25.43740 33.41540 H2O - H 10.24575 24.62206 32.40323 H2O - O 7.786090 26.38129 34.06799 H2O - H 6.998730 25.76694 34.11943 H2O - H 7.671130 27.10850 34.74471 H2O - O 7.055760 1.636650 27.90104 H2O - H 7.944690 2.089070 27.82954 H2O - H 7.182150 0.6551300 27.75737 H2O - O 2.185210 7.542090 31.15855 H2O - H 1.786080 7.268810 30.28333 H2O - H 1.558040 8.173440 31.61468 H2O - O 6.268910 15.95731 30.69748 H2O - H 5.533370 16.61804 30.54775 H2O - H 6.624430 15.66538 29.80957 H2O - O 9.352030 11.68508 35.09596 H2O - H 8.383070 11.45099 35.01650 H2O - H 9.611750 11.65549 36.06119 H2O - O 15.18503 26.01316 34.86355 H2O - H 14.42609 26.55485 34.50218 H2O - H 14.94603 25.69754 35.78185 H2O - O 13.02615 26.99729 30.29281 H2O - H 12.96640 26.86650 29.30320 H2O - H 13.77995 27.62435 30.48923 H2O - O 9.382770 2.648920 27.85774 H2O - H 10.27513 2.639170 27.40654 H2O - H 9.473840 3.110290 28.74027 H2O - O 11.35658 2.961840 26.16510 H2O - H 12.04280 2.269710 26.38882 H2O - H 11.82435 3.812620 25.92562 H2O - O 10.57849 2.747730 37.72503 H2O - H 10.99030 3.541060 37.27665 H2O - H 11.27438 2.036170 37.82204 H2O - O 5.945070 9.305230 31.38532 H2O - H 6.864700 8.916400 31.32975 H2O - H 6.014060 10.24874 31.70941 H2O - O 10.87704 15.80351 24.85380 H2O - H 11.26874 16.71935 24.94219 H2O - H 10.74491 15.42081 25.76817 H2O - O 12.15947 14.21537 22.90960 H2O - H 13.11564 14.17081 23.19900 H2O - H 11.62317 14.64380 23.63681 H2O - O 11.17639 15.47545 29.64405 H2O - H 12.14201 15.72839 29.70402 H2O - H 10.76128 15.57498 30.54836 H2O - O 8.406970 16.38359 23.77129 H2O - H 8.577910 17.01308 23.01332 H2O - H 9.281570 16.01569 24.08706 H2O - O 11.33737 27.08681 27.92790 H2O - H 11.48527 27.36392 26.97852 H2O - H 10.56293 27.60134 28.29601 H2O - O 9.543640 5.591560 25.88046 H2O - H 9.976160 6.269280 26.47512 H2O - H 9.689460 4.682250 26.27018 H2O - O 5.695860 4.654390 34.29152 H2O - H 6.186870 5.467280 34.60477 H2O - H 4.726190 4.759670 34.51210 H2O - O 10.81300 9.130400 24.95928 H2O - H 10.26451 9.920380 24.68524 H2O - H 11.77984 9.383790 24.92756 H2O - O 11.52608 10.83619 28.50016 H2O - H 12.24068 10.74918 27.80606 H2O - H 10.72951 11.27821 28.08775 H2O - O 2.888120 22.08435 22.50872 H2O - H 2.060560 21.57551 22.74585 H2O - H 3.022420 22.81141 23.18203 H2O - O 5.646390 16.97918 23.83770 H2O - H 5.501570 17.64726 23.10784 H2O - H 6.567660 16.60056 23.74873 H2O - O 11.78315 22.34880 24.86181 H2O - H 11.51444 21.51550 25.34493 H2O - H 10.98287 22.94205 24.77462 H2O - O 14.66191 6.691360 25.81903 H2O - H 13.80144 6.990610 26.23139 H2O - H 15.32560 7.436570 25.88366 H2O - O 6.427420 8.738090 26.06582 H2O - H 6.165440 9.494980 25.46708 H2O - H 6.920240 8.056300 25.52517 H2O - O 4.529320 14.54308 27.18792 H2O - H 4.038460 14.77868 28.02670 H2O - H 4.291290 15.20693 26.47894 H2O - O 7.355110 13.68823 24.13035 H2O - H 7.566570 14.66555 24.14124 H2O - H 7.065900 13.41171 25.04681 H2O - O 10.01325 20.20645 23.18890 H2O - H 9.408630 19.54067 22.75168 H2O - H 9.834270 20.20568 24.17275 H2O - O 6.148840 17.61063 28.25090 H2O - H 6.584940 16.89193 27.70934 H2O - H 6.753300 18.40691 28.27446 H2O - O 12.30895 19.94226 21.64840 H2O - H 11.90278 20.06982 20.74355 H2O - H 11.61355 20.12955 22.34219 H2O - O 10.03386 24.57735 24.04802 H2O - H 10.92910 25.02267 24.06328 H2O - H 9.343970 25.25150 23.78424 H2O - O 12.05706 4.050610 22.54028 H2O - H 11.18321 3.564550 22.52867 H2O - H 12.74152 3.470810 22.98225 H2O - O 8.574750 9.661780 22.18331 H2O - H 7.868160 9.760890 22.88395 H2O - H 8.234420 10.04919 21.32652 H2O - O 9.678990 11.79426 24.17173 H2O - H 10.09846 12.15415 25.00512 H2O - H 8.825910 12.28777 24.00230 H2O - O 13.43360 23.53247 21.98879 H2O - H 13.20166 22.78108 22.60653 H2O - H 12.82505 23.49641 21.19609 H2O - O 14.68649 3.296380 23.44093 H2O - H 14.76337 2.543920 22.78680 H2O - H 15.02219 4.133440 23.00890 H2O - O 11.95215 11.36060 22.37377 H2O - H 12.29914 12.16781 22.85127 H2O - H 11.00702 11.20029 22.65841 H2O - O 5.113380 4.373050 38.04272 H2O - H 4.726510 3.457700 38.15439 H2O - H 5.935350 4.445710 38.60760 H2O - O 3.781860 16.29737 35.22776 H2O - H 3.525040 15.53499 35.82177 H2O - H 4.552350 16.01439 34.65656 H2O - O 9.996860 14.64447 39.64729 H2O - H 10.60422 14.68995 40.44041 H2O - H 9.733690 15.57435 39.39023 H2O - O 11.83357 24.12414 40.33028 H2O - H 11.17271 24.10458 39.58003 H2O - H 12.75530 24.05542 39.94860 H2O - O 8.045510 2.878390 38.36338 H2O - H 7.915450 3.794960 38.74151 H2O - H 8.994680 2.786590 38.06231 H2O - O 8.008060 4.747890 36.09234 H2O - H 7.814900 3.900970 36.58774 H2O - H 7.524280 5.499770 36.54026 H2O - O 11.61258 17.99930 36.99944 H2O - H 11.83979 18.40523 37.88465 H2O - H 11.48448 17.01497 37.12059 H2O - O 9.787630 19.68153 32.04503 H2O - H 9.150950 20.01137 32.74205 H2O - H 9.710720 18.68633 31.98457 H2O - O 8.122860 25.79249 37.70445 H2O - H 7.548690 25.21756 37.12153 H2O - H 7.628670 26.63735 37.90935 H2O - O 3.569050 7.714750 40.35695 H2O - H 4.353740 7.463300 40.92355 H2O - H 3.736130 8.616590 39.95849 H2O - O 10.07036 8.242620 34.76651 H2O - H 9.143610 8.607010 34.85790 H2O - H 10.01298 7.287320 34.47649 H2O - O 9.587240 11.84961 31.86693 H2O - H 8.999500 11.08527 32.13216 H2O - H 10.44729 11.78441 32.37296 H2O - O 8.759370 17.08734 32.10102 H2O - H 9.148550 16.16707 32.14167 H2O - H 7.886110 17.04587 31.61552 H2O - O 10.24538 24.25124 37.84395 H2O - H 9.395870 24.77371 37.91717 H2O - H 10.26753 23.79684 36.95343 H2O - O 12.51929 26.80363 34.25352 H2O - H 11.62871 26.91621 34.69417 H2O - H 12.43828 26.11031 33.53746 H2O - O 2.829080 1.913170 35.56167 H2O - H 3.552660 2.118210 36.22075 H2O - H 2.091010 1.431470 36.03412 H2O - O 9.646980 2.439110 32.85876 H2O - H 9.797240 1.743120 33.56092 H2O - H 8.953500 2.106460 32.21967 H2O - O 12.38293 3.070910 34.82516 H2O - H 11.87793 3.710340 35.40491 H2O - H 11.78740 2.775090 34.07827 H2O - O 9.170180 8.973250 27.50305 H2O - H 10.06381 9.378990 27.69488 H2O - H 8.899410 9.217630 26.57194 H2O - O 12.41301 20.09409 31.59105 H2O - H 11.55040 20.06972 32.09632 H2O - H 13.11837 19.64236 32.13732 H2O - O 7.901160 22.89536 31.29113 H2O - H 7.192830 22.50459 31.87898 H2O - H 8.483010 23.49302 31.84273 H2O - O 11.84542 24.35663 28.08006 H2O - H 11.67185 25.33166 27.94156 H2O - H 12.82609 24.18756 27.98156 H2O - O 11.25222 5.109820 36.70863 H2O - H 10.30148 5.334990 36.49555 H2O - H 11.64603 5.854740 37.24715 H2O - O 11.37849 6.344960 29.33608 H2O - H 10.65323 5.672490 29.48371 H2O - H 11.66839 6.704960 30.22285 H2O - O 7.517420 6.049860 31.04767 H2O - H 7.291300 6.441400 30.15572 H2O - H 6.735930 6.171600 31.65960 H2O - O 9.902610 15.04730 27.30792 H2O - H 10.39797 15.20792 28.16163 H2O - H 8.922110 15.02976 27.50363 H2O - O 13.72186 19.80187 29.35308 H2O - H 13.17823 20.23930 28.63675 H2O - H 13.13307 19.62797 30.14244 H2O - O 11.89807 25.15670 31.87199 H2O - H 12.22713 25.89079 31.27798 H2O - H 12.41981 24.32641 31.67605 H2O - O 9.639820 21.18785 29.78642 H2O - H 9.180350 22.00754 30.12846 H2O - H 9.731020 20.53357 30.53716 H2O - O 16.89404 26.67408 26.36109 H2O - H 17.68148 27.01044 26.87763 H2O - H 16.39776 26.01410 26.92513 H2O - O 13.92798 2.904520 28.45761 H2O - H 13.02463 2.805650 28.87496 H2O - H 13.86421 3.559330 27.70452 H2O - O 14.13280 4.156770 25.92545 H2O - H 14.50932 5.080690 25.99325 H2O - H 14.30259 3.807290 25.00402 H2O - O 9.430520 4.406630 29.99525 H2O - H 9.746820 4.008930 30.85652 H2O - H 8.740260 5.101660 30.19648 H2O - O 12.86431 5.979980 32.50811 H2O - H 13.45815 5.869970 31.71109 H2O - H 13.30417 5.552850 33.29809 H2O - O 7.844210 12.01262 29.22931 H2O - H 7.411300 11.33999 28.62918 H2O - H 8.483620 11.53875 29.83478 H2O - O 7.691420 19.06693 25.41360 H2O - H 8.059860 18.21080 25.05124 H2O - H 8.283080 19.38311 26.15521 H2O - O 14.45780 21.49477 25.31301 H2O - H 13.52744 21.81634 25.13683 H2O - H 15.05518 22.28804 25.43076 H2O - O 12.54808 25.42023 23.82734 H2O - H 12.81016 24.57842 23.35547 H2O - H 13.21242 26.13372 23.60465 H2O - O 8.885150 26.80031 23.05990 H2O - H 8.798130 26.69625 22.06914 H2O - H 8.140290 27.38084 23.38878 H2O - O 8.530610 7.683180 24.56920 H2O - H 8.857240 6.870510 25.05179 H2O - H 9.308520 8.285980 24.39174 H2O - O 13.91285 5.789260 22.98791 H2O - H 13.96381 6.212440 23.89253 H2O - H 13.05289 5.283780 22.91750 H2O - O 14.52216 24.60394 27.66164 H2O - H 15.25638 24.04889 27.27068 H2O - H 14.73632 24.79102 28.62036 H2O - O 11.36412 8.913500 37.26586 H2O - H 10.85785 8.658110 36.44218 H2O - H 10.71707 9.253070 37.94852 H2O - O 10.55745 26.41374 41.17813 H2O - H 10.98592 25.51909 41.05160 H2O - H 9.799880 26.50167 40.53133 H2O - O 10.71573 2.670040 40.78656 H2O - H 10.35111 2.086240 40.06115 H2O - H 10.82970 3.596190 40.42702 H2O - O 8.002150 10.47696 37.89266 H2O - H 7.804210 11.45691 37.86979 H2O - H 7.138940 9.976060 37.95561 H2O - O 12.47630 19.17837 39.26612 H2O - H 11.58108 19.49115 39.58355 H2O - H 13.17454 19.50023 39.90555 H2O - O 14.81015 20.26211 40.34076 H2O - H 15.10131 20.44259 41.28026 H2O - H 14.99295 21.07382 39.78605 H2O - O 14.29077 4.464370 38.64429 H2O - H 13.89778 5.382360 38.69773 H2O - H 15.06199 4.481430 38.00794 H2O - O 9.740840 8.140420 40.02909 H2O - H 9.029830 7.803000 39.41215 H2O - H 10.28477 7.364160 40.34778 H2O - O 9.867380 12.91033 37.88978 H2O - H 10.03746 12.04150 38.35475 H2O - H 10.01561 13.65659 38.53872 H2O - O 13.17390 23.40129 36.09340 H2O - H 13.12848 24.29070 36.54826 H2O - H 13.41575 23.54315 35.13351 H2O - O 14.06492 21.61961 37.93471 H2O - H 13.86665 22.01989 37.04003 H2O - H 13.64117 20.71513 37.98322 H2O - O 9.856610 5.119180 34.02266 H2O - H 9.066120 4.958730 34.61374 H2O - H 10.01502 4.301760 33.46882 H2O - O 14.65973 10.68545 36.88501 H2O - H 14.44503 10.66797 35.90848 H2O - H 14.54786 9.763280 37.25527 H2O - O 12.20392 6.842790 38.81602 H2O - H 12.02264 6.956170 39.79290 H2O - H 11.90688 7.668260 38.33605 H2O - O 12.29274 14.44684 34.05004 H2O - H 13.13147 14.71952 34.52139 H2O - H 11.51563 14.60563 34.65905 H2O - O 12.26289 19.26061 34.72044 H2O - H 13.13689 18.84415 34.47010 H2O - H 11.92189 18.81820 35.54990 H2O - O 13.19549 25.81846 37.29672 H2O - H 13.62269 26.70697 37.46421 H2O - H 12.24472 25.85584 37.60435 H2O - O 14.03031 5.709920 30.00026 H2O - H 13.14284 5.744060 29.54065 H2O - H 14.35477 4.764020 30.00283 H2O - O 15.12596 11.31154 30.52044 H2O - H 14.24991 10.87012 30.32634 H2O - H 15.32540 11.21512 31.49559 H2O - O 11.61248 8.358250 32.54537 H2O - H 12.11498 7.495440 32.49017 H2O - H 11.09295 8.373570 33.39969 H2O - O 14.51141 18.79713 33.02378 H2O - H 15.32926 19.10287 32.53628 H2O - H 14.27742 17.87595 32.71286 H2O - O 11.80684 2.166530 30.13154 H2O - H 12.45938 2.079570 30.88429 H2O - H 10.93095 1.779020 30.41905 H2O - O 11.85666 11.08987 33.55545 H2O - H 11.24636 11.09115 34.34762 H2O - H 11.90173 10.16175 33.18590 H2O - O 15.54127 19.84968 27.41161 H2O - H 15.11428 20.46897 26.75271 H2O - H 14.92503 19.73471 28.19073 H2O - O 5.889640 10.06097 28.58400 H2O - H 6.121520 9.355000 27.91480 H2O - H 5.929810 9.661360 29.49981 H2O - O 12.35135 18.12040 25.31523 H2O - H 12.91277 17.74703 24.57672 H2O - H 12.71257 17.79554 26.18930 H2O - O 13.21450 9.889750 24.24389 H2O - H 14.16011 9.670200 24.00387 H2O - H 12.77024 10.30705 23.45112 H2O - O 14.21673 16.41421 24.05285 H2O - H 14.66938 16.12957 24.89788 H2O - H 14.89565 16.83318 23.44992 H2O - O 13.05134 16.31592 27.35693 H2O - H 13.02124 15.39676 26.96421 H2O - H 13.76557 16.34342 28.05630 H2O - O 14.96330 19.90439 22.79963 H2O - H 14.06790 20.06751 22.38534 H2O - H 14.95484 20.26054 23.73402 H2O - O 7.225380 7.263580 28.59160 H2O - H 6.643370 6.721670 27.98530 H2O - H 7.879550 7.776280 28.03554 H2O - O 13.65848 0.8052000 21.76215 H2O - H 12.96134 9.3259998E-02 21.84663 H2O - H 13.92009 0.8863800 20.80039 H2O - O 7.951090 11.91423 41.15861 H2O - H 8.772610 11.47161 40.79918 H2O - H 8.193360 12.83009 41.47880 H2O - O 14.64162 23.76888 39.82691 H2O - H 15.52397 24.16653 40.07857 H2O - H 14.78396 23.11497 39.08385 H2O - O 13.00682 1.986700 38.68644 H2O - H 13.59723 2.793340 38.65880 H2O - H 12.64586 1.884170 39.61336 H2O - O 13.63950 11.76547 39.06861 H2O - H 14.00089 11.24922 38.29216 H2O - H 12.81070 11.31293 39.39771 H2O - O 13.83760 15.08644 40.99978 H2O - H 13.16349 14.50509 41.45543 H2O - H 14.74618 14.86180 41.35195 H2O - O 14.69611 4.409880 34.49831 H2O - H 15.41131 4.096290 35.12292 H2O - H 13.88193 3.844940 34.63232 H2O - O 12.88289 9.906680 30.75868 H2O - H 12.31392 9.454910 31.44584 H2O - H 12.32363 10.09428 29.95119 H2O - O 11.20031 15.43623 36.80553 H2O - H 11.91584 14.88839 37.23900 H2O - H 10.32038 15.19971 37.21758 H2O - O 14.00322 16.14382 35.83936 H2O - H 13.83663 17.12985 35.84002 H2O - H 13.64246 15.75632 36.68771 H2O - O 14.25504 0.7759000 31.91180 H2O - H 14.77501 1.630030 31.90197 H2O - H 14.09351 0.5088400 32.86184 H2O - O 10.72693 5.933730 41.43316 H2O - H 10.38107 6.744710 41.90506 H2O - H 11.32630 5.430670 42.05581 H2O - O 11.08962 12.64135 26.38734 H2O - H 12.06911 12.79694 26.25931 H2O - H 10.65585 13.50827 26.63288 H2O - O 14.57195 16.16327 29.82460 H2O - H 15.17917 16.91817 29.57679 H2O - H 15.03948 15.29958 29.63627 H2O - O 13.56440 22.72432 31.82177 H2O - H 12.95736 21.93182 31.76305 H2O - H 14.38656 22.54007 31.28316 H2O - O 14.66424 12.67183 33.29747 H2O - H 13.80073 13.12968 33.08599 H2O - H 14.46492 11.80476 33.75406 H2O - O 12.27320 7.140840 26.92187 H2O - H 12.01521 6.856240 27.84515 H2O - H 11.72183 7.934330 26.66425 H2O - O 10.05879 14.50865 32.44626 H2O - H 10.91682 14.41539 32.95133 H2O - H 9.825810 13.62404 32.04230 H2O - O 15.18045 8.251010 29.88086 H2O - H 14.92779 8.725180 30.72426 H2O - H 14.57851 7.461140 29.76350 H2O - O 13.76907 12.96740 25.98902 H2O - H 14.23762 12.84577 25.11400 H2O - H 13.75905 12.09218 26.47265 H2O - O 15.19855 9.809790 41.22211 H2O - H 14.53146 10.55382 41.18462 H2O - H 16.11769 10.19871 41.15944 H2O - O 14.61669 3.876760 41.46200 H2O - H 15.06540 3.907360 40.56885 H2O - H 13.65404 4.121730 41.34665 H2O - O 10.59127 10.78298 40.33913 H2O - H 10.10717 9.908420 40.36754 H2O - H 11.17970 10.85096 41.14481 H2O - O 13.40214 14.72001 38.26677 H2O - H 13.51064 13.76092 38.52826 H2O - H 13.61130 15.29455 39.05806 H2O - O 13.62185 10.27062 26.96015 H2O - H 13.54421 10.06219 25.98519 H2O - H 14.52903 9.993590 27.27682 H2O - O 14.60324 7.912180 37.96749 H2O - H 14.92453 7.554980 37.09046 H2O - H 13.72895 7.480530 38.18950 H2O - O 13.86731 16.37147 32.42593 H2O - H 14.12459 16.17440 31.47991 H2O - H 13.17436 15.71090 32.71486 H2O - O 1.909070 20.50252 25.33978 H2O - H 2.162620 19.91397 24.57210 H2O - H 1.162880 21.10276 25.05184 H2O - O 2.478260 20.05055 32.74649 H2O - H 1.499740 20.18952 32.59426 H2O - H 2.842920 20.84223 33.23667 H2O - O 0.4373100 7.477790 23.81406 H2O - H 1.357150 7.093410 23.73569 H2O - H 0.3668900 8.269290 23.20696 H2O - O 1.893390 26.16045 27.69437 H2O - H 2.861850 25.92735 27.78239 H2O - H 1.385690 25.33583 27.44488 H2O - O 1.618190 12.16148 39.89363 H2O - H 1.703530 11.84609 40.83874 H2O - H 0.6562800 12.11377 39.62446 H2O - O 2.280060 16.96543 38.57168 H2O - H 3.051360 16.78932 37.96007 H2O - H 1.429450 16.82146 38.06598 H2O - O 4.818770 23.43754 40.28755 H2O - H 5.614470 23.11734 39.77341 H2O - H 5.114090 23.70036 41.20609 H2O - O 1.607480 23.70904 35.93252 H2O - H 1.831740 22.76146 36.16011 H2O - H 2.410120 24.27981 36.10571 H2O - O 2.681780 24.25457 38.64514 H2O - H 3.529690 23.82194 38.95154 H2O - H 2.757840 24.45482 37.66835 H2O - O 5.809920 19.84350 31.17291 H2O - H 5.315160 20.40680 30.51117 H2O - H 5.295750 18.99931 31.32446 H2O - O 3.804800 21.43553 34.49679 H2O - H 3.500810 22.33427 34.18079 H2O - H 4.757170 21.30339 34.22197 H2O - O 0.7978400 10.60502 30.27837 H2O - H 0.2552100 10.31544 31.06684 H2O - H 1.385310 9.846470 29.99641 H2O - O 27.08243 3.320140 39.72330 H2O - H 28.04713 3.568080 39.63452 H2O - H 26.56592 4.131450 39.99714 H2O - O 26.86312 12.63870 31.27713 H2O - H 27.29737 12.67770 30.37718 H2O - H 26.14223 11.94596 31.25642 H2O - O 28.94637 14.05665 27.75424 H2O - H 29.40072 14.84726 28.16473 H2O - H 29.54223 13.67434 27.04799 H2O - O 28.63269 9.513990 27.53041 H2O - H 28.53401 8.712490 28.12020 H2O - H 28.41408 10.33268 28.06141 H2O - O 29.22321 17.78535 21.81699 H2O - H 28.85240 17.88772 20.89394 H2O - H 28.46359 17.67863 22.45854 H2O - O 29.61474 5.776270 25.96199 H2O - H 30.43160 5.909650 26.52320 H2O - H 29.57783 6.498480 25.27130 H2O - O 28.37450 7.794520 21.93996 H2O - H 28.21714 6.807000 21.93289 H2O - H 27.49524 8.260830 21.84275 H2O - O 26.90127 11.47264 37.56449 H2O - H 26.51200 11.94597 36.77428 H2O - H 27.03982 10.51116 37.32709 H2O - O 26.95444 8.563160 37.94740 H2O - H 26.53145 8.405530 37.05508 H2O - H 27.74306 7.955460 38.04113 H2O - O 25.53135 11.30245 34.22787 H2O - H 24.60666 11.11819 34.56102 H2O - H 25.75535 12.25912 34.41391 H2O - O 25.74450 14.98333 32.00525 H2O - H 26.23560 14.13239 31.81888 H2O - H 25.50291 15.41227 31.13482 H2O - O 28.47033 6.799900 33.56371 H2O - H 29.28769 6.616080 34.10973 H2O - H 27.69083 6.912700 34.17987 H2O - O 27.84360 5.485730 31.06719 H2O - H 28.04741 6.110760 31.82072 H2O - H 28.63408 4.891200 30.91996 H2O - O 27.71997 1.883200 31.40514 H2O - H 28.60930 1.715260 30.97983 H2O - H 27.06913 2.150370 30.69448 H2O - O 28.15667 21.02043 24.21267 H2O - H 28.41597 20.39444 23.47721 H2O - H 28.59100 21.90618 24.04894 H2O - O 29.07840 11.16911 39.37706 H2O - H 28.38940 11.47058 38.71798 H2O - H 28.61784 10.70663 40.13468 H2O - O 28.03851 15.10503 36.84353 H2O - H 27.34124 15.61744 37.34479 H2O - H 28.93763 15.33994 37.21285 H2O - O 29.25884 22.27568 34.88922 H2O - H 28.93624 22.33199 35.83408 H2O - H 30.07988 22.83886 34.79579 H2O - O 17.17748 11.74783 37.84184 H2O - H 17.26698 12.73769 37.73157 H2O - H 16.21504 11.49822 37.73501 H2O - O 14.75712 9.671770 34.31518 H2O - H 14.29486 8.817120 34.55162 H2O - H 15.46212 9.477830 33.63301 H2O - O 17.48151 1.432240 29.94347 H2O - H 16.86403 2.019690 30.46657 H2O - H 17.11103 0.5034400 29.93472 H2O - O 15.29953 25.00028 30.24497 H2O - H 14.97532 25.62543 30.95496 H2O - H 15.53867 24.12731 30.67010 H2O - O 17.59438 24.55606 28.64130 H2O - H 18.49810 24.63171 29.06268 H2O - H 16.90590 24.85749 29.30094 H2O - O 19.73659 15.22279 26.37655 H2O - H 19.00415 15.69365 25.88480 H2O - H 20.37759 15.90486 26.72855 H2O - O 16.03251 17.61979 22.07974 H2O - H 17.02342 17.71838 22.17130 H2O - H 15.60203 18.49978 22.28050 H2O - O 16.72284 17.82696 29.12024 H2O - H 17.69885 17.62124 29.04892 H2O - H 16.47350 18.46039 28.38771 H2O - O 16.32736 14.89619 22.10997 H2O - H 17.24525 14.64000 21.80689 H2O - H 16.22236 15.88618 22.01569 H2O - O 14.73288 12.86825 23.32847 H2O - H 15.31077 12.15156 23.71887 H2O - H 15.30448 13.47940 22.78096 H2O - O 15.53011 6.749680 35.78595 H2O - H 16.31403 7.096500 35.27099 H2O - H 15.21100 5.905280 35.35567 H2O - O 15.83023 14.97827 26.91560 H2O - H 15.12189 14.34941 26.59500 H2O - H 16.19326 14.63822 27.78312 H2O - O 15.97968 14.01279 29.59905 H2O - H 16.92752 14.01557 29.91779 H2O - H 15.52813 13.18849 29.94057 H2O - O 16.51456 22.75194 31.23541 H2O - H 16.67650 23.20095 32.11414 H2O - H 16.43170 21.76714 31.38809 H2O - O 19.13251 25.23955 31.84839 H2O - H 19.45502 24.75604 31.03463 H2O - H 19.89020 25.31966 32.49608 H2O - O 21.44125 7.119800 31.86041 H2O - H 20.75593 7.848050 31.85894 H2O - H 21.55370 6.782360 30.92580 H2O - O 22.39611 12.28803 31.03260 H2O - H 22.03406 11.79096 30.24403 H2O - H 21.69184 12.32277 31.74168 H2O - O 19.78406 16.85339 29.71132 H2O - H 20.61507 17.00788 30.24569 H2O - H 19.87101 17.33031 28.83669 H2O - O 17.12748 19.04181 25.11990 H2O - H 16.71749 19.39286 25.96173 H2O - H 18.03802 19.44165 25.01479 H2O - O 19.12845 20.90862 32.12808 H2O - H 18.28859 20.37818 32.24327 H2O - H 19.59350 20.97005 33.01123 H2O - O 16.32240 23.36317 26.09968 H2O - H 16.19717 23.74173 25.18261 H2O - H 17.22636 22.93872 26.15153 H2O - O 14.55260 1.348340 25.83696 H2O - H 14.47908 2.293410 26.15544 H2O - H 15.51985 1.122470 25.72123 H2O - O 16.86286 4.079680 28.68017 H2O - H 16.00438 3.567390 28.65618 H2O - H 17.61129 3.444050 28.86945 H2O - O 16.45640 6.523560 22.15977 H2O - H 16.33300 5.647940 21.69279 H2O - H 15.57744 6.811940 22.53961 H2O - O 15.72357 9.452500 23.59086 H2O - H 15.66646 9.283550 22.60689 H2O - H 16.66447 9.293980 23.89014 H2O - O 18.09855 8.283660 24.25875 H2O - H 18.73820 8.961200 24.62180 H2O - H 18.39200 8.025410 23.33832 H2O - O 18.61342 4.883510 40.35506 H2O - H 18.73373 4.161870 39.67332 H2O - H 17.93950 5.538840 40.01392 H2O - O 21.40707 25.63028 36.18342 H2O - H 21.44334 26.62464 36.28307 H2O - H 22.31809 25.25636 36.35728 H2O - O 15.88899 18.11078 38.88154 H2O - H 15.61062 18.92342 39.39352 H2O - H 15.96198 17.34085 39.51548 H2O - O 25.19483 26.70856 35.23499 H2O - H 24.59318 27.38941 35.65269 H2O - H 25.01749 26.68333 34.25116 H2O - O 19.15880 10.43508 36.61899 H2O - H 18.39563 10.91695 37.04953 H2O - H 18.97092 9.453080 36.63842 H2O - O 18.02514 19.21621 35.24160 H2O - H 17.54953 18.41827 34.87133 H2O - H 18.39232 18.98242 36.14189 H2O - O 19.01990 24.15412 36.68259 H2O - H 19.80891 24.72169 36.44736 H2O - H 19.02039 23.34409 36.09621 H2O - O 21.04918 25.92845 33.52284 H2O - H 20.95027 25.66561 34.48260 H2O - H 21.94235 25.62003 33.19552 H2O - O 15.54378 3.337790 32.00325 H2O - H 16.41905 3.819550 31.96095 H2O - H 15.12210 3.514790 32.89255 H2O - O 20.47752 11.21582 34.05895 H2O - H 19.87514 11.03602 34.83665 H2O - H 21.42654 11.11298 34.35694 H2O - O 22.46823 19.78642 34.32589 H2O - H 23.04160 20.25802 34.99584 H2O - H 22.31331 20.39677 33.54905 H2O - O 23.90123 23.62495 30.39374 H2O - H 23.66334 23.08796 29.58439 H2O - H 24.56277 23.10951 30.93843 H2O - O 19.19851 20.99382 25.31931 H2O - H 18.61236 21.27544 26.07899 H2O - H 19.26059 21.74731 24.66478 H2O - O 21.86255 22.40479 25.48832 H2O - H 22.05248 22.51186 24.51238 H2O - H 21.20881 21.65768 25.60849 H2O - O 17.21106 24.57750 38.64482 H2O - H 17.76438 24.94421 39.39273 H2O - H 17.77064 24.54572 37.81665 H2O - O 16.84985 9.056220 32.27840 H2O - H 17.00783 8.069140 32.30522 H2O - H 17.72474 9.525170 32.39942 H2O - O 25.22860 6.105410 34.45222 H2O - H 24.36254 6.605010 34.47097 H2O - H 25.15876 5.366100 33.78249 H2O - O 16.62969 19.75901 31.36950 H2O - H 17.08013 18.95407 31.75575 H2O - H 16.30693 19.53631 30.44959 H2O - O 22.44420 21.13268 31.71845 H2O - H 23.38621 21.40202 31.91864 H2O - H 22.32986 21.07642 30.72660 H2O - O 17.58812 16.32542 25.09425 H2O - H 17.54902 17.30863 25.27247 H2O - H 16.83415 15.88085 25.57787 H2O - O 27.25291 22.13784 28.99411 H2O - H 27.79254 21.43400 28.53216 H2O - H 27.68004 22.34422 29.87443 H2O - O 17.90897 21.15641 27.66199 H2O - H 17.95041 21.88176 28.34913 H2O - H 17.03679 20.67596 27.75398 H2O - O 19.21615 24.33522 26.13142 H2O - H 18.57043 24.58188 26.85406 H2O - H 20.13912 24.58134 26.42733 H2O - O 17.71356 10.81131 29.61866 H2O - H 16.92334 10.95544 30.21430 H2O - H 17.81123 11.60392 29.01680 H2O - O 16.52994 9.240400 27.35368 H2O - H 17.08977 8.487680 27.00728 H2O - H 15.98391 8.907530 28.12247 H2O - O 19.63906 16.01995 23.04036 H2O - H 18.92106 16.01229 23.73636 H2O - H 20.11727 15.14198 23.06220 H2O - O 23.23194 16.46339 23.96196 H2O - H 23.28108 15.48936 24.18299 H2O - H 22.70718 16.92868 24.67479 H2O - O 21.68292 22.54707 22.68241 H2O - H 20.75574 22.85324 22.89826 H2O - H 21.67685 22.11443 21.78087 H2O - O 20.11329 21.55631 29.77422 H2O - H 19.80889 21.31461 30.69559 H2O - H 20.13756 20.72708 29.21584 H2O - O 19.55297 27.34020 22.30435 H2O - H 19.24930 27.46537 21.35983 H2O - H 18.79603 26.96312 22.83806 H2O - O 19.15805 0.8131900 27.42685 H2O - H 19.08276 1.033410 28.39940 H2O - H 18.49823 9.4319999E-02 27.20805 H2O - O 18.49135 4.401860 24.50105 H2O - H 17.52688 4.319590 24.24999 H2O - H 18.89387 3.487070 24.53480 H2O - O 20.15453 8.854880 26.48964 H2O - H 19.72877 8.878710 27.39416 H2O - H 20.52861 7.940560 26.33444 H2O - O 20.66231 13.70321 24.39530 H2O - H 20.82630 12.79596 24.78260 H2O - H 20.28591 14.29409 25.10886 H2O - O 19.11271 6.728690 22.00274 H2O - H 19.37469 6.275300 21.15080 H2O - H 18.12445 6.636970 22.12496 H2O - O 20.96546 18.49530 22.44356 H2O - H 20.62013 17.55869 22.38445 H2O - H 21.43801 18.60911 23.31749 H2O - O 23.61543 2.325640 22.45580 H2O - H 23.55794 1.642090 23.18344 H2O - H 23.07730 3.125160 22.72261 H2O - O 17.70512 11.03069 40.63821 H2O - H 17.74700 11.11636 39.64276 H2O - H 17.83201 11.93566 41.04433 H2O - O 16.90240 6.864660 39.57142 H2O - H 16.98735 7.635950 40.20220 H2O - H 16.05953 6.971980 39.04412 H2O - O 16.87227 16.24957 35.54790 H2O - H 16.07780 16.41002 36.13362 H2O - H 16.55398 15.93580 34.65334 H2O - O 20.87441 22.99152 38.43722 H2O - H 20.28656 23.28563 37.68361 H2O - H 21.31619 22.13107 38.18333 H2O - O 19.54214 1.431550 40.69625 H2O - H 19.46229 2.317230 41.15362 H2O - H 20.43705 1.039360 40.90916 H2O - O 15.96198 14.97880 33.34201 H2O - H 15.20972 15.55220 33.01746 H2O - H 15.61298 14.05754 33.51370 H2O - O 22.07041 20.43699 27.68992 H2O - H 22.61038 20.62757 26.87010 H2O - H 22.64752 20.57660 28.49456 H2O - O 18.33966 22.03262 35.08096 H2O - H 17.86196 21.17500 35.27146 H2O - H 17.69694 22.67151 34.65820 H2O - O 23.75200 25.88546 37.82526 H2O - H 23.67779 26.71105 37.26588 H2O - H 24.33597 26.08224 38.61283 H2O - O 17.58768 1.012350 36.36782 H2O - H 18.52251 0.7600200 36.61764 H2O - H 17.07750 1.221940 37.20196 H2O - O 19.06507 8.577140 29.04660 H2O - H 18.51397 7.751910 29.17025 H2O - H 18.58426 9.349840 29.46105 H2O - O 19.83302 3.765240 37.78460 H2O - H 20.03236 2.805800 37.58524 H2O - H 20.69661 4.263010 37.86483 H2O - O 16.15937 14.47317 37.68290 H2O - H 16.44855 14.76110 36.76995 H2O - H 15.26435 14.03271 37.61257 H2O - O 22.08899 20.67735 37.96474 H2O - H 21.83451 19.97337 38.62781 H2O - H 22.69300 20.27026 37.27958 H2O - O 24.24762 24.04943 35.21796 H2O - H 23.90127 23.99571 34.28139 H2O - H 24.24373 25.00653 35.50770 H2O - O 17.21454 24.13080 33.51415 H2O - H 17.73235 24.57499 32.78300 H2O - H 16.57438 24.79339 33.90295 H2O - O 17.20521 6.465140 30.20969 H2O - H 16.50327 7.176990 30.18607 H2O - H 17.08940 5.872940 29.41227 H2O - O 20.19195 13.73935 32.82630 H2O - H 19.76511 13.10528 33.47109 H2O - H 20.71289 14.41975 33.34173 H2O - O 20.58643 8.763730 39.37119 H2O - H 19.82546 8.603970 38.74238 H2O - H 20.29856 9.426680 40.06231 H2O - O 17.86079 16.96802 31.91951 H2O - H 18.71712 16.97729 31.40315 H2O - H 17.63784 16.02213 32.15528 H2O - O 24.22389 19.93355 29.57608 H2O - H 24.81103 19.24253 29.99770 H2O - H 24.79869 20.58478 29.08059 H2O - O 25.14265 21.65770 32.16237 H2O - H 25.84710 22.10767 32.71127 H2O - H 25.48995 20.77065 31.85822 H2O - O 21.41232 19.07087 25.14545 H2O - H 22.34018 19.37164 25.36594 H2O - H 20.85361 19.87489 24.94200 H2O - O 23.37115 24.82665 32.74586 H2O - H 23.47652 24.30067 31.90191 H2O - H 24.00870 25.59681 32.72633 H2O - O 24.47130 23.26912 25.75786 H2O - H 24.50707 23.96217 25.03785 H2O - H 23.57572 22.82497 25.73227 H2O - O 26.43264 8.610500 35.04517 H2O - H 26.27900 9.524250 34.66906 H2O - H 25.82930 7.964690 34.57728 H2O - O 25.50160 4.714910 32.17532 H2O - H 26.39208 4.623780 31.72952 H2O - H 24.87955 5.193850 31.55591 H2O - O 18.63950 14.38246 30.38774 H2O - H 19.07752 15.20260 30.01962 H2O - H 19.13643 14.09220 31.20554 H2O - O 22.70978 14.47475 28.08221 H2O - H 22.98550 14.92594 28.93098 H2O - H 22.14322 15.10568 27.55217 H2O - O 23.78937 13.78449 25.41572 H2O - H 23.36076 12.88101 25.41144 H2O - H 23.68563 14.18515 26.32606 H2O - O 24.86966 22.21477 28.08605 H2O - H 24.77925 22.53129 27.14178 H2O - H 25.82962 22.28361 28.35762 H2O - O 20.02076 24.23541 29.47361 H2O - H 20.69012 24.57170 28.81114 H2O - H 20.23446 23.28308 29.69131 H2O - O 25.30903 21.07037 23.89360 H2O - H 26.22371 21.29750 24.22792 H2O - H 24.78369 21.91556 23.79522 H2O - O 21.84282 26.56103 23.67333 H2O - H 21.75180 27.09243 24.51556 H2O - H 21.11209 26.82729 23.04473 H2O - O 22.24301 4.457590 26.94568 H2O - H 22.38619 3.513710 26.64803 H2O - H 23.03894 5.002230 26.68134 H2O - O 20.29381 1.632880 24.96341 H2O - H 19.99642 1.520550 25.91154 H2O - H 21.26642 1.865260 24.95699 H2O - O 19.77268 9.440340 31.90485 H2O - H 20.09604 10.30549 32.28819 H2O - H 19.36539 9.617980 31.00899 H2O - O 17.80139 11.44904 25.85306 H2O - H 18.26832 12.01455 26.53289 H2O - H 17.22150 10.78762 26.32873 H2O - O 25.31601 18.69886 22.64564 H2O - H 24.35226 18.43912 22.58473 H2O - H 25.38059 19.59276 23.08924 H2O - O 15.72905 23.87318 23.49524 H2O - H 16.45559 23.22893 23.25633 H2O - H 15.01842 23.83113 22.79293 H2O - O 17.04162 26.44916 23.49294 H2O - H 17.05100 26.58178 24.48406 H2O - H 16.57331 25.58968 23.28806 H2O - O 25.81607 11.71069 23.31070 H2O - H 26.69153 11.24556 23.17942 H2O - H 25.61938 12.26064 22.49900 H2O - O 17.58895 6.815260 26.79049 H2O - H 18.09522 6.909010 25.93322 H2O - H 17.42600 5.843820 26.96297 H2O - O 24.02139 10.96124 25.11841 H2O - H 24.56536 11.19569 24.31272 H2O - H 24.63137 10.88566 25.90721 H2O - O 28.21667 10.44538 22.74160 H2O - H 28.78129 10.68130 23.53251 H2O - H 28.37579 9.486220 22.50770 H2O - O 24.67258 6.309490 22.53537 H2O - H 23.98094 5.618110 22.74428 H2O - H 24.34006 7.200470 22.84453 H2O - O 20.89840 9.085710 22.75067 H2O - H 20.34701 8.251650 22.73304 H2O - H 20.28835 9.872390 22.84538 H2O - O 18.93987 11.26933 23.05660 H2O - H 18.38014 11.55104 23.83592 H2O - H 19.20190 12.08328 22.53811 H2O - O 22.48786 14.96848 21.71164 H2O - H 21.79798 15.35550 21.09985 H2O - H 22.68182 15.62951 22.43649 H2O - O 18.79831 22.96494 40.20423 H2O - H 19.67171 23.01531 39.71983 H2O - H 18.06937 23.25365 39.58351 H2O - O 18.10253 15.89271 39.18359 H2O - H 17.43140 15.44340 38.59392 H2O - H 18.44217 16.71051 38.71900 H2O - O 18.34132 18.38599 38.15819 H2O - H 17.35888 18.50758 38.29969 H2O - H 18.83311 18.88868 38.86914 H2O - O 22.51559 4.586000 38.04845 H2O - H 22.88761 5.502750 38.19398 H2O - H 23.15264 3.916280 38.43009 H2O - O 22.01072 6.559180 40.50554 H2O - H 21.67865 7.338670 39.97439 H2O - H 21.70272 6.660220 41.45155 H2O - O 21.02629 18.67021 39.47810 H2O - H 21.06449 18.55027 40.47015 H2O - H 21.18286 17.78454 39.04098 H2O - O 24.98332 19.73987 37.42390 H2O - H 24.64224 20.32187 36.68570 H2O - H 25.81136 20.15326 37.80265 H2O - O 22.61312 24.51928 39.93100 H2O - H 21.99783 23.75798 39.72650 H2O - H 22.78323 25.03034 39.08845 H2O - O 23.58955 1.010930 36.25571 H2O - H 22.77494 1.036150 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23.50439 H2O + H 23.83396 24.14876 22.52276 H2O + O 24.33853 1.183330 31.06240 H2O + H 23.37192 1.435330 31.10889 H2O + H 24.77109 1.702950 30.32559 H2O + O 25.84380 1.975470 28.92052 H2O + H 25.96518 2.538690 28.10318 H2O + H 25.67368 1.031420 28.63799 H2O + O 21.70035 2.452860 31.86329 H2O + H 20.81754 1.983450 31.84635 H2O + H 21.56517 3.379160 32.21500 H2O + O 24.85554 11.11131 31.67532 H2O + H 23.99943 11.61467 31.55819 H2O + H 25.04353 11.02002 32.65323 H2O + O 27.11349 7.649420 29.21368 H2O + H 27.16400 6.837550 29.79534 H2O + H 26.31992 8.192530 29.48804 H2O + O 18.80421 12.92320 27.91893 H2O + H 19.23228 13.66180 27.39813 H2O + H 18.73670 13.20252 28.87675 H2O + O 21.67097 24.84511 27.02563 H2O + H 22.44991 25.45610 26.88433 H2O + H 21.95864 23.90732 26.83121 H2O + O 29.19565 24.08952 27.61656 H2O + H 29.21271 25.08349 27.72486 H2O + H 28.26147 23.76581 27.76668 H2O + O 22.92698 8.958620 27.97603 H2O + H 22.59990 9.891510 28.12675 H2O + H 23.54134 8.956940 27.18700 H2O + O 25.40086 10.41654 27.28090 H2O + H 25.46091 11.34983 27.63499 H2O + H 26.22024 9.914460 27.55754 H2O + O 28.60765 14.58511 33.97872 H2O + H 27.99706 15.23376 34.43308 H2O + H 28.10058 14.12095 33.25248 H2O + O 21.75158 11.21477 28.60524 H2O + H 22.21839 11.77873 27.92405 H2O + H 20.91320 10.84977 28.20039 H2O + O 21.84293 16.78888 26.92797 H2O + H 21.54533 17.60633 26.43480 H2O + H 22.31959 17.07142 27.76042 H2O + O 23.79247 19.71756 25.69389 H2O + H 24.30733 19.07948 26.26640 H2O + H 24.40118 20.07858 24.98739 H2O + O 29.19542 20.52705 26.96586 H2O + H 30.15245 20.27378 26.82458 H2O + H 28.75940 20.64618 26.07385 H2O + O 28.24102 3.498060 24.89476 H2O + H 27.94455 4.067570 24.12809 H2O + H 28.81945 4.047030 25.49813 H2O + O 20.59859 6.083400 25.04503 H2O + H 20.65532 5.552360 25.89047 H2O + H 19.78756 5.793280 24.53703 H2O + O 21.29007 11.22631 25.50514 H2O + H 22.14400 10.85149 25.14414 H2O + H 20.75320 10.48064 25.89980 H2O + O 26.58079 14.53845 24.45354 H2O + H 25.70745 14.05550 24.51692 H2O + H 27.17779 14.04175 23.82356 H2O + O 19.09573 23.37062 23.41569 H2O + H 19.09736 24.04082 24.15788 H2O + H 19.10823 23.85792 22.54254 H2O + O 22.20461 4.921340 23.07408 H2O + H 21.85175 5.084420 23.99543 H2O + H 21.66476 5.455900 22.42384 H2O + O 27.11340 1.073690 24.20937 H2O + H 27.64840 1.871810 24.48648 H2O + H 27.14577 0.9952000 23.21298 H2O + O 22.75675 12.50782 22.54051 H2O + H 22.53833 13.41544 22.18202 H2O + H 22.15291 12.31372 23.31362 H2O + O 21.48960 16.32124 38.14714 H2O + H 21.68077 15.41137 38.51538 H2O + H 20.65590 16.27659 37.59674 H2O + O 25.38732 19.34039 40.21077 H2O + H 25.23753 19.63833 39.26801 H2O + H 24.67069 18.68886 40.45968 H2O + O 25.44690 25.97990 39.78670 H2O + H 24.60519 25.73876 40.26981 H2O + H 26.14419 25.29364 39.99370 H2O + O 24.06344 11.80936 39.66037 H2O + H 24.29578 11.63587 40.61741 H2O + H 24.35082 12.73728 39.42294 H2O + O 24.14181 2.510080 39.47865 H2O + H 25.12094 2.711200 39.44958 H2O + H 23.82593 2.586410 40.42437 H2O + O 23.63659 7.166830 38.06143 H2O + H 23.43700 7.377660 39.01835 H2O + H 23.54518 8.003900 37.52203 H2O + O 22.89365 10.03087 37.70325 H2O + H 22.24105 9.589410 38.31906 H2O + H 23.60226 10.47560 38.25105 H2O + O 22.79093 17.58140 29.49625 H2O + H 22.30758 17.65137 30.36888 H2O + H 23.09396 18.49423 29.22255 H2O + O 24.01481 17.34030 37.84743 H2O + H 23.05586 17.39273 38.12610 H2O + H 24.34081 18.26313 37.64218 H2O + O 26.76956 23.25781 33.85946 H2O + H 27.70303 23.16512 34.20592 H2O + H 26.14598 23.34816 34.63598 H2O + O 27.50157 25.42822 36.30195 H2O + H 26.53862 25.59651 36.09121 H2O + H 28.03018 26.24248 36.06206 H2O + O 19.60109 0.6254300 32.52369 H2O + H 19.63998 -0.3532900 32.72521 H2O + H 18.85193 0.7920800 31.88260 H2O + O 26.36500 2.807340 37.22418 H2O + H 25.91702 3.643390 36.90743 H2O + H 26.65262 2.936540 38.17317 H2O + O 26.10993 6.003750 40.35577 H2O + H 25.27189 5.975720 40.90065 H2O + H 25.99943 6.683710 39.63089 H2O + O 21.61471 13.86249 39.51134 H2O + H 22.40567 13.48528 39.99311 H2O + H 21.47842 13.34776 38.66489 H2O + O 21.60095 13.98589 35.51656 H2O + H 21.45159 13.19838 36.11450 H2O + H 20.77493 14.54952 35.51498 H2O + O 25.85234 18.99583 31.39160 H2O + H 26.77707 18.61729 31.43145 H2O + H 25.30607 18.58748 32.12294 H2O + O 29.63271 20.55938 32.57920 H2O + H 30.21749 19.75460 32.47742 H2O + H 29.46398 20.71305 33.55281 H2O + O 27.92781 26.90483 28.26863 H2O + H 26.99455 26.54610 28.25018 H2O + H 28.28702 26.91436 27.33543 H2O + O 21.82660 1.298560 34.53175 H2O + H 21.11907 1.013990 33.88490 H2O + H 22.46773 1.904510 34.06081 H2O + O 22.18450 6.505920 29.11797 H2O + H 21.99694 5.800650 28.43429 H2O + H 22.31807 7.379610 28.65018 H2O + O 29.55566 9.032400 32.41082 H2O + H 28.95013 9.778300 32.68823 H2O + H 29.20465 8.175830 32.78908 H2O + O 21.22955 12.03127 37.22066 H2O + H 21.92290 11.43928 37.63155 H2O + H 20.43983 11.47291 36.96653 H2O + O 26.03815 13.54402 35.34056 H2O + H 25.34219 13.95517 35.92929 H2O + H 26.86418 14.10637 35.37834 H2O + O 25.31812 16.23847 29.50161 H2O + H 24.65365 16.97710 29.38799 H2O + H 25.89000 16.19177 28.68260 H2O + O 26.24825 20.39304 34.61752 H2O + H 26.64433 19.48467 34.75167 H2O + H 26.98610 21.04043 34.42659 H2O + O 28.85637 2.375900 33.70931 H2O + H 28.46482 1.941170 34.52029 H2O + H 28.32601 2.098500 32.90820 H2O + O 24.89761 8.923350 29.84337 H2O + H 24.08210 8.973900 29.26683 H2O + H 24.93410 9.738990 30.42079 H2O + O 28.59528 11.89068 29.24397 H2O + H 28.85301 12.72683 28.75978 H2O + H 29.42708 11.42305 29.54303 H2O + O 25.73183 17.81558 26.59297 H2O + H 26.41878 18.18249 25.96569 H2O + H 25.67191 16.82613 26.46104 H2O + O 26.30661 15.05237 27.10375 H2O + H 26.20566 15.03663 26.10898 H2O + H 27.13694 14.55270 27.35051 H2O + O 28.92856 17.85500 29.49677 H2O + H 29.75541 18.39605 29.65037 H2O + H 28.26707 18.41382 28.99662 H2O + O 25.71732 3.267750 26.31921 H2O + H 26.60362 3.315690 25.85859 H2O + H 25.20546 4.103190 26.11908 H2O + O 23.08290 1.999030 26.05029 H2O + H 22.83924 1.058500 26.28704 H2O + H 24.07757 2.093480 26.09154 H2O + O 24.11840 6.554470 31.07210 H2O + H 24.62643 7.382170 30.83374 H2O + H 23.52346 6.310730 30.30618 H2O + O 25.17569 13.03608 28.40716 H2O + H 24.18475 13.10009 28.52524 H2O + H 25.50743 13.88995 28.00610 H2O + O 27.03497 17.17989 24.23978 H2O + H 26.89379 16.19290 24.31668 H2O + H 26.39951 17.54338 23.55855 H2O + O 24.22468 5.838200 25.77704 H2O + H 25.15256 6.133160 26.00519 H2O + H 23.80683 6.523890 25.18103 H2O + O 26.60828 6.268920 26.86726 H2O + H 27.50490 6.607640 26.58205 H2O + H 26.43240 6.573720 27.80330 H2O + O 28.17497 13.64304 22.14333 H2O + H 28.41871 12.78170 21.69760 H2O + H 28.78498 14.36164 21.80941 H2O + O 29.15612 26.25641 24.24392 H2O + H 28.46027 26.97450 24.25606 H2O + H 29.88651 26.52716 23.61685 H2O + O 23.62758 8.698340 23.08108 H2O + H 22.68509 8.727290 22.74810 H2O + H 23.85899 9.590520 23.46896 H2O + O 28.63765 23.76408 23.36671 H2O + H 28.28547 24.19161 22.53414 H2O + H 28.97122 24.48044 23.97954 H2O + O 26.17626 2.698120 21.65899 H2O + H 25.21431 2.485020 21.82998 H2O + H 26.38164 2.508920 20.69877 H2O + O 27.36109 5.103840 22.73327 H2O + H 27.27416 4.174660 22.37401 H2O + H 26.44690 5.461860 22.92323 H2O + O 27.97422 24.65816 40.82823 H2O + H 28.50417 23.95423 40.35532 H2O + H 28.60462 25.25987 41.31869 H2O + O 27.92313 18.35457 40.60091 H2O + H 26.99198 18.52285 40.92441 H2O + H 28.17924 19.08305 39.96552 H2O + O 25.41407 9.140380 39.98652 H2O + H 25.93550 8.991850 40.82680 H2O + H 26.04312 9.116980 39.20950 H2O + O 26.33633 13.83665 39.45381 H2O + H 26.67469 14.73452 39.17214 H2O + H 26.64056 13.15520 38.78817 H2O + O 26.70968 16.85109 38.62764 H2O + H 25.85468 17.27426 38.32779 H2O + H 27.14032 17.44386 39.30822 H2O + O 27.49928 0.9679000 35.81874 H2O + H 27.08548 1.758250 36.27054 H2O + H 26.77096 0.3545600 35.51319 H2O + O 28.97687 6.030050 40.91367 H2O + H 28.87500 6.273840 41.87814 H2O + H 28.07360 5.824890 40.53684 H2O + O 24.21806 14.73659 36.70675 H2O + H 23.29527 14.72058 36.32177 H2O + H 24.33817 15.58735 37.21839 H2O + O 23.18567 15.21323 33.12660 H2O + H 24.07432 14.92430 32.77048 H2O + H 23.01488 14.73717 33.98927 H2O + O 26.79105 21.26214 38.50416 H2O + H 26.44901 21.64330 39.36307 H2O + H 27.21410 21.99603 37.97272 H2O + O 28.57742 23.03003 37.54775 H2O + H 28.14548 23.75674 37.01359 H2O + H 29.54183 23.25863 37.68064 H2O + O 28.55048 6.003730 37.25011 H2O + H 28.86131 5.730930 36.33964 H2O + H 27.55846 5.887670 37.29925 H2O + O 27.89055 11.00167 33.12928 H2O + H 27.94890 11.72365 32.43983 H2O + H 27.02694 11.09870 33.62401 H2O + O 27.84170 17.14748 32.00740 H2O + H 28.38713 17.43063 31.21852 H2O + H 27.26761 16.37353 31.74014 H2O + O 24.09612 3.143040 34.19670 H2O + H 24.68885 2.708920 34.87509 H2O + H 24.64026 3.359890 33.38622 H2O + O 25.88734 5.546010 36.88319 H2O + H 25.08054 5.908020 37.35012 H2O + H 25.79459 5.716660 35.90224 H2O &END COORD &TOPOLOGY - CONN_FILE_NAME sample_psf/wat8192.psf CONNECTIVITY UPSF + CONN_FILE_NAME sample_psf/wat8192.psf &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT water512 - RUN_TYPE md - TRACE -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 1 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/Fist/water_1.inp b/tests/Fist/water_1.inp index 6bbca05847..e1f0ee2162 100644 --- a/tests/Fist/water_1.inp +++ b/tests/Fist/water_1.inp @@ -1,10 +1,26 @@ +&GLOBAL + PROJECT water512 + RUN_TYPE debug +&END GLOBAL + +&DEBUG +&END DEBUG + +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -16,8 +32,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD @@ -28,23 +44,8 @@ ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME sample_pdb/water_1.pdb COORDINATE pdb + COORD_FILE_NAME sample_pdb/water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT water512 - RUN_TYPE debug -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 100 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD -&END MOTION -&DEBUG -&END diff --git a/tests/Fist/water_2.inp b/tests/Fist/water_2.inp index 213b7d04d3..df8d742e18 100644 --- a/tests/Fist/water_2.inp +++ b/tests/Fist/water_2.inp @@ -1,10 +1,26 @@ +&GLOBAL + PROJECT water512 + RUN_TYPE debug +&END GLOBAL + +&DEBUG +&END DEBUG + +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -16,8 +32,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 34 O_SPLINE 6 &END EWALD @@ -28,23 +44,8 @@ ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME sample_pdb/water_2.pdb COORDINATE pdb + COORD_FILE_NAME sample_pdb/water_2.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT water512 - RUN_TYPE debug -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 100 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD -&END MOTION -&DEBUG -&END diff --git a/tests/Fist/water_IPBV.inp b/tests/Fist/water_IPBV.inp index 67e64d863c..7592104060 100644 --- a/tests/Fist/water_IPBV.inp +++ b/tests/Fist/water_IPBV.inp @@ -1,7 +1,40 @@ +&GLOBAL + PROJECT IPBV + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.87366 1.87366 2.982877 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NPT_I + STEPS 3000 + TEMPERATURE 298 + TIMESTEP 2.5 + &BAROSTAT + PRESSURE 0. + TIMECON 1000 + &END BAROSTAT + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 3 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION &FORCE_EVAL - STRESS_TENSOR ANALYTICAL METHOD FIST + STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD &BEND @@ -24,23 +57,23 @@ &END CHARGE &NONBONDED &IPBV - atoms O O + ATOMS O O RCUT 7.8 &END IPBV &IPBV - atoms H O + ATOMS H O RCUT 7.8 &END IPBV &IPBV - atoms H H + ATOMS H H RCUT 7.8 &END IPBV &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 25 O_SPLINE 4 &END EWALD @@ -51,43 +84,10 @@ ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - CONN_FILE_NAME sample_psf/ipbv.psf CONNECTIVITY UPSF - COORD_FILE_NAME sample_pdb/ipbv.pdb + CONN_FILE_NAME sample_psf/ipbv.psf COORDINATE pdb + COORD_FILE_NAME sample_pdb/ipbv.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT IPBV - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.87366 1.87366 2.982877 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &MD - ENSEMBLE NPT_I - STEPS 3000 - TIMESTEP 2.5 - TEMPERATURE 298 - &BAROSTAT - PRESSURE 0. - TIMECON 1000 - &END BAROSTAT - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &END MD -&END MOTION diff --git a/tests/LIBTEST/dbcsr_blocks_01.inp b/tests/LIBTEST/dbcsr_blocks_01.inp index 8b044ecf0b..769cd21404 100644 --- a/tests/LIBTEST/dbcsr_blocks_01.inp +++ b/tests/LIBTEST/dbcsr_blocks_01.inp @@ -1,24 +1,25 @@ &GLOBAL - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM PROGRAM_NAME TEST RUN_TYPE NONE &TIMINGS - THRESHOLD 0.00000000001 - &END + THRESHOLD 0.00000000001 + &END TIMINGS &END GLOBAL + &TEST &CP_DBCSR - K 800 - M 800 - N 800 - TRANSA FALSE - TRANSB TRUE - N_LOOP 2 - ASPARSITY 0.05 - BSPARSITY 0.05 - CSPARSITY 0.05 - bs_m 1 13 1 5 1 24 - bs_k 1 13 1 5 1 24 - bs_n 1 13 1 5 1 24 - &END + ASPARSITY 0.05 + BSPARSITY 0.05 + BS_K 1 13 1 5 1 24 + BS_M 1 13 1 5 1 24 + BS_N 1 13 1 5 1 24 + CSPARSITY 0.05 + K 800 + M 800 + N 800 + N_LOOP 2 + TRANSA FALSE + TRANSB TRUE + &END CP_DBCSR &END TEST diff --git a/tests/LIBTEST/dbcsr_blocks_02.inp b/tests/LIBTEST/dbcsr_blocks_02.inp index 2be51cf2a1..20d764b4d5 100644 --- a/tests/LIBTEST/dbcsr_blocks_02.inp +++ b/tests/LIBTEST/dbcsr_blocks_02.inp @@ -1,24 +1,25 @@ &GLOBAL - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM PROGRAM_NAME TEST RUN_TYPE NONE &TIMINGS - THRESHOLD 0.00000000001 - &END + THRESHOLD 0.00000000001 + &END TIMINGS &END GLOBAL + &TEST &CP_DBCSR - K 800 - M 800 - N 800 - TRANSA FALSE - TRANSB TRUE - N_LOOP 2 - ASPARSITY 0.05 - BSPARSITY 0.05 - CSPARSITY 0.05 - bs_m 1 13 1 24 1 15 - bs_k 1 13 1 24 1 15 - bs_n 1 13 1 24 1 15 - &END + ASPARSITY 0.05 + BSPARSITY 0.05 + BS_K 1 13 1 24 1 15 + BS_M 1 13 1 24 1 15 + BS_N 1 13 1 24 1 15 + CSPARSITY 0.05 + K 800 + M 800 + N 800 + N_LOOP 2 + TRANSA FALSE + TRANSB TRUE + &END CP_DBCSR &END TEST diff --git a/tests/LIBTEST/dbcsr_blocks_03.inp b/tests/LIBTEST/dbcsr_blocks_03.inp index 787794cb2a..cc97188b51 100644 --- a/tests/LIBTEST/dbcsr_blocks_03.inp +++ b/tests/LIBTEST/dbcsr_blocks_03.inp @@ -1,24 +1,25 @@ &GLOBAL - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM PROGRAM_NAME TEST RUN_TYPE NONE &TIMINGS - THRESHOLD 0.00000000001 - &END + THRESHOLD 0.00000000001 + &END TIMINGS &END GLOBAL + &TEST &CP_DBCSR - K 800 - M 800 - N 800 - TRANSA FALSE - TRANSB TRUE - N_LOOP 2 - ASPARSITY 0.05 - BSPARSITY 0.05 - CSPARSITY 0.05 - bs_m 1 13 1 24 1 54 - bs_k 1 13 1 24 1 54 - bs_n 1 13 1 24 1 54 - &END + ASPARSITY 0.05 + BSPARSITY 0.05 + BS_K 1 13 1 24 1 54 + BS_M 1 13 1 24 1 54 + BS_N 1 13 1 24 1 54 + CSPARSITY 0.05 + K 800 + M 800 + N 800 + N_LOOP 2 + TRANSA FALSE + TRANSB TRUE + &END CP_DBCSR &END TEST diff --git a/tests/LIBTEST/dbcsr_blocks_04.inp b/tests/LIBTEST/dbcsr_blocks_04.inp index 4d377f8e31..34a79a8c34 100644 --- a/tests/LIBTEST/dbcsr_blocks_04.inp +++ b/tests/LIBTEST/dbcsr_blocks_04.inp @@ -1,24 +1,25 @@ &GLOBAL - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM PROGRAM_NAME TEST RUN_TYPE NONE &TIMINGS - THRESHOLD 0.00000000001 - &END + THRESHOLD 0.00000000001 + &END TIMINGS &END GLOBAL + &TEST &CP_DBCSR - K 800 - M 800 - N 800 - TRANSA FALSE - TRANSB TRUE - N_LOOP 2 - ASPARSITY 0.05 - BSPARSITY 0.05 - CSPARSITY 0.05 - bs_m 1 23 - bs_k 1 23 - bs_n 1 23 - &END + ASPARSITY 0.05 + BSPARSITY 0.05 + BS_K 1 23 + BS_M 1 23 + BS_N 1 23 + CSPARSITY 0.05 + K 800 + M 800 + N 800 + N_LOOP 2 + TRANSA FALSE + TRANSB TRUE + &END CP_DBCSR &END TEST diff --git a/tests/LIBTEST/dbcsr_blocks_05.inp b/tests/LIBTEST/dbcsr_blocks_05.inp index 3e8714e4c9..bf5bc2640e 100644 --- a/tests/LIBTEST/dbcsr_blocks_05.inp +++ b/tests/LIBTEST/dbcsr_blocks_05.inp @@ -1,24 +1,25 @@ &GLOBAL - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM PROGRAM_NAME TEST RUN_TYPE NONE &TIMINGS - THRESHOLD 0.00000000001 - &END + THRESHOLD 0.00000000001 + &END TIMINGS &END GLOBAL + &TEST &CP_DBCSR - K 800 - M 800 - N 800 - TRANSA FALSE - TRANSB TRUE - N_LOOP 2 - ASPARSITY 0.05 - BSPARSITY 0.05 - CSPARSITY 0.05 - bs_m 1 26 1 13 1 54 - bs_k 1 26 1 13 1 54 - bs_n 1 26 1 13 1 54 - &END + ASPARSITY 0.05 + BSPARSITY 0.05 + BS_K 1 26 1 13 1 54 + BS_M 1 26 1 13 1 54 + BS_N 1 26 1 13 1 54 + CSPARSITY 0.05 + K 800 + M 800 + N 800 + N_LOOP 2 + TRANSA FALSE + TRANSB TRUE + &END CP_DBCSR &END TEST diff --git a/tests/LIBTEST/dbcsr_blocks_06.inp b/tests/LIBTEST/dbcsr_blocks_06.inp index a667461f52..a92868f632 100644 --- a/tests/LIBTEST/dbcsr_blocks_06.inp +++ b/tests/LIBTEST/dbcsr_blocks_06.inp @@ -1,25 +1,26 @@ &GLOBAL - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM PROGRAM_NAME TEST RUN_TYPE NONE &TIMINGS - THRESHOLD 0.00000000001 - &END + THRESHOLD 0.00000000001 + &END TIMINGS &END GLOBAL + &TEST &CP_DBCSR - K 80 - M 80 - N 80 - TRANSA FALSE - TRANSB TRUE - N_LOOP 2 - ASPARSITY 0.5 - BSPARSITY 0.5 - CSPARSITY 0.5 - FILTER_EPS 0.0 - bs_m 1 0 1 1 1 2 1 3 - bs_k 1 0 1 1 1 2 1 3 - bs_n 1 0 1 1 1 2 1 3 - &END + ASPARSITY 0.5 + BSPARSITY 0.5 + BS_K 1 0 1 1 1 2 1 3 + BS_M 1 0 1 1 1 2 1 3 + BS_N 1 0 1 1 1 2 1 3 + CSPARSITY 0.5 + FILTER_EPS 0.0 + K 80 + M 80 + N 80 + N_LOOP 2 + TRANSA FALSE + TRANSB TRUE + &END CP_DBCSR &END TEST diff --git a/tests/LIBTEST/dbcsr_io_1.inp b/tests/LIBTEST/dbcsr_io_1.inp index 9767ed55c3..52c1c2827c 100644 --- a/tests/LIBTEST/dbcsr_io_1.inp +++ b/tests/LIBTEST/dbcsr_io_1.inp @@ -1,36 +1,37 @@ &GLOBAL - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM PROGRAM_NAME TEST RUN_TYPE NONE &TIMINGS - THRESHOLD 0.00000000001 - &END + THRESHOLD 0.00000000001 + &END TIMINGS &END GLOBAL + &TEST &CP_DBCSR - K 340 - M 340 - N 340 - ASPARSITY 0.5 - BSPARSITY 0.5 - CSPARSITY 0.5 - bs_m 1 5 1 13 1 16 - bs_k 1 5 1 13 1 16 - bs_n 1 5 1 13 1 16 - DATA_TYPE real_8 - TEST_TYPE Binary_io - &END + ASPARSITY 0.5 + BSPARSITY 0.5 + BS_K 1 5 1 13 1 16 + BS_M 1 5 1 13 1 16 + BS_N 1 5 1 13 1 16 + CSPARSITY 0.5 + DATA_TYPE real_8 + K 340 + M 340 + N 340 + TEST_TYPE Binary_io + &END CP_DBCSR &CP_DBCSR - K 340 - M 340 - N 340 - ASPARSITY 0.5 - BSPARSITY 0.5 - CSPARSITY 0.5 - bs_m 1 5 1 13 1 16 - bs_k 1 5 1 13 1 16 - bs_n 1 5 1 13 1 16 - DATA_TYPE complex_8 - TEST_TYPE Binary_io - &END + ASPARSITY 0.5 + BSPARSITY 0.5 + BS_K 1 5 1 13 1 16 + BS_M 1 5 1 13 1 16 + BS_N 1 5 1 13 1 16 + CSPARSITY 0.5 + DATA_TYPE complex_8 + K 340 + M 340 + N 340 + TEST_TYPE Binary_io + &END CP_DBCSR &END TEST diff --git a/tests/LIBTEST/dbcsr_maxloc.inp b/tests/LIBTEST/dbcsr_maxloc.inp index 0971367bb4..c5a7f4f0ff 100644 --- a/tests/LIBTEST/dbcsr_maxloc.inp +++ b/tests/LIBTEST/dbcsr_maxloc.inp @@ -1,25 +1,26 @@ &GLOBAL - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM PROGRAM_NAME TEST RUN_TYPE NONE &TIMINGS - THRESHOLD 0.00000000001 - REPORT_MAXLOC - &END + REPORT_MAXLOC + THRESHOLD 0.00000000001 + &END TIMINGS &END GLOBAL + &TEST &CP_DBCSR - K 800 - M 800 - N 800 - TRANSA FALSE - TRANSB TRUE - N_LOOP 2 - ASPARSITY 0.05 - BSPARSITY 0.05 - CSPARSITY 0.05 - bs_m 1 26 1 13 1 54 - bs_k 1 26 1 13 1 54 - bs_n 1 26 1 13 1 54 - &END + ASPARSITY 0.05 + BSPARSITY 0.05 + BS_K 1 26 1 13 1 54 + BS_M 1 26 1 13 1 54 + BS_N 1 26 1 13 1 54 + CSPARSITY 0.05 + K 800 + M 800 + N 800 + N_LOOP 2 + TRANSA FALSE + TRANSB TRUE + &END CP_DBCSR &END TEST diff --git a/tests/LIBTEST/dbcsr_mm_blas.inp b/tests/LIBTEST/dbcsr_mm_blas.inp index 62b2579958..ae277d0cee 100644 --- a/tests/LIBTEST/dbcsr_mm_blas.inp +++ b/tests/LIBTEST/dbcsr_mm_blas.inp @@ -2,25 +2,26 @@ PRINT_LEVEL MEDIUM PROGRAM_NAME TEST RUN_TYPE NONE - &TIMINGS - THRESHOLD 0.00000000001 - &END &DBCSR - mm_driver BLAS + MM_DRIVER BLAS &END DBCSR + &TIMINGS + THRESHOLD 0.00000000001 + &END TIMINGS &END GLOBAL + &TEST &CP_DBCSR - K 300 - M 170 - N 200 - TRANSA FALSE - TRANSB TRUE - N_LOOP 3 - ASPARSITY 0.05 - BSPARSITY 0.05 - CSPARSITY 0.05 - bs_m 1 13 2 5 - bs_n 1 4 - &END + ASPARSITY 0.05 + BSPARSITY 0.05 + BS_M 1 13 2 5 + BS_N 1 4 + CSPARSITY 0.05 + K 300 + M 170 + N 200 + N_LOOP 3 + TRANSA FALSE + TRANSB TRUE + &END CP_DBCSR &END TEST diff --git a/tests/LIBTEST/dbcsr_multistack.inp b/tests/LIBTEST/dbcsr_multistack.inp index ea9e6468a9..69f5a623c0 100644 --- a/tests/LIBTEST/dbcsr_multistack.inp +++ b/tests/LIBTEST/dbcsr_multistack.inp @@ -2,26 +2,27 @@ PRINT_LEVEL MEDIUM PROGRAM_NAME TEST RUN_TYPE NONE - &TIMINGS - THRESHOLD 0.00000000001 - &END &DBCSR - n_size_mnk_stacks 2 + N_SIZE_MNK_STACKS 2 &END DBCSR + &TIMINGS + THRESHOLD 0.00000000001 + &END TIMINGS &END GLOBAL + &TEST &CP_DBCSR - K 128 - M 128 - N 128 - TRANSA FALSE - TRANSB FALSE - N_LOOP 2 - ASPARSITY 0.05 - BSPARSITY 0.05 - CSPARSITY 0.05 - bs_m 5 1 3 0 4 2 - bs_n 5 1 3 0 4 2 - bs_k 5 1 3 0 4 2 - &END + ASPARSITY 0.05 + BSPARSITY 0.05 + BS_K 5 1 3 0 4 2 + BS_M 5 1 3 0 4 2 + BS_N 5 1 3 0 4 2 + CSPARSITY 0.05 + K 128 + M 128 + N 128 + N_LOOP 2 + TRANSA FALSE + TRANSB FALSE + &END CP_DBCSR &END TEST diff --git a/tests/LIBTEST/dbcsr_order_N.inp b/tests/LIBTEST/dbcsr_order_N.inp index 4c33de431e..b9baac85c1 100644 --- a/tests/LIBTEST/dbcsr_order_N.inp +++ b/tests/LIBTEST/dbcsr_order_N.inp @@ -3,26 +3,27 @@ PROGRAM_NAME TEST RUN_TYPE NONE &TIMINGS - THRESHOLD 0.00000000001 - &END + THRESHOLD 0.00000000001 + &END TIMINGS &END GLOBAL + &TEST ! check we can do a really large, really sparse matrix in short time. ! good to catch non-O(N) behavior in dbcsr. ! matrix size and sparsity are such that the test is fast for O(N) ! but slow for O(N**foo) &CP_DBCSR - K 400000 - M 400000 - N 400000 - TRANSA FALSE - TRANSB TRUE - N_LOOP 3 - ASPARSITY 0.99999 - BSPARSITY 0.99999 - CSPARSITY 0.99999 - bs_m 1 4 - bs_n 1 4 - bs_k 1 4 - &END + ASPARSITY 0.99999 + BSPARSITY 0.99999 + BS_K 1 4 + BS_M 1 4 + BS_N 1 4 + CSPARSITY 0.99999 + K 400000 + M 400000 + N 400000 + N_LOOP 3 + TRANSA FALSE + TRANSB TRUE + &END CP_DBCSR &END TEST diff --git a/tests/LIBTEST/dbcsr_types.inp b/tests/LIBTEST/dbcsr_types.inp index aa0bf0132a..2022304d46 100644 --- a/tests/LIBTEST/dbcsr_types.inp +++ b/tests/LIBTEST/dbcsr_types.inp @@ -3,40 +3,41 @@ PROGRAM_NAME TEST RUN_TYPE NONE &TIMINGS - THRESHOLD 0.00000000001 - &END + THRESHOLD 0.00000000001 + &END TIMINGS &END GLOBAL + &TEST &CP_DBCSR - K 128 - M 256 - N 512 - TRANSA FALSE - TRANSB TRUE - N_LOOP 3 - ! ALPHA 2.0 - ! BETA 2.0 - DATA_TYPE COMPLEX_8 - ASPARSITY 0.5 - BSPARSITY 0.5 - CSPARSITY 0.5 - bs_m 1 13 2 5 - bs_n 1 4 - &END + ASPARSITY 0.5 + BSPARSITY 0.5 + BS_M 1 13 2 5 + BS_N 1 4 + CSPARSITY 0.5 + ! ALPHA 2.0 + ! BETA 2.0 + DATA_TYPE COMPLEX_8 + K 128 + M 256 + N 512 + N_LOOP 3 + TRANSA FALSE + TRANSB TRUE + &END CP_DBCSR &CP_DBCSR - K 128 - M 256 - N 512 - TRANSA FALSE - TRANSB TRUE - N_LOOP 3 - ALPHA 2.0 - BETA 2.0 - DATA_TYPE REAL_8 - ASPARSITY 0.5 - BSPARSITY 0.5 - CSPARSITY 0.5 - bs_m 1 13 2 5 - bs_n 1 4 - &END + ALPHA 2.0 + ASPARSITY 0.5 + BETA 2.0 + BSPARSITY 0.5 + BS_M 1 13 2 5 + BS_N 1 4 + CSPARSITY 0.5 + DATA_TYPE REAL_8 + K 128 + M 256 + N 512 + N_LOOP 3 + TRANSA FALSE + TRANSB TRUE + &END CP_DBCSR &END TEST diff --git a/tests/LIBTEST/dbcsr_types_01.inp b/tests/LIBTEST/dbcsr_types_01.inp index 57a5a9f418..e52efb0057 100644 --- a/tests/LIBTEST/dbcsr_types_01.inp +++ b/tests/LIBTEST/dbcsr_types_01.inp @@ -1,40 +1,41 @@ &GLOBAL - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM PROGRAM_NAME TEST RUN_TYPE NONE &TIMINGS - THRESHOLD 0.00000000001 - &END + THRESHOLD 0.00000000001 + &END TIMINGS &END GLOBAL + &TEST &CP_DBCSR - K 340 - M 340 - N 340 - TRANSA FALSE - TRANSB TRUE - N_LOOP 2 - ASPARSITY 0.5 - BSPARSITY 0.5 - CSPARSITY 0.5 - bs_m 1 5 1 13 1 16 - bs_k 1 5 1 13 1 16 - bs_n 1 5 1 13 1 16 - DATA_TYPE real_8 - &END + ASPARSITY 0.5 + BSPARSITY 0.5 + BS_K 1 5 1 13 1 16 + BS_M 1 5 1 13 1 16 + BS_N 1 5 1 13 1 16 + CSPARSITY 0.5 + DATA_TYPE real_8 + K 340 + M 340 + N 340 + N_LOOP 2 + TRANSA FALSE + TRANSB TRUE + &END CP_DBCSR &CP_DBCSR - K 340 - M 340 - N 340 - TRANSA FALSE - TRANSB TRUE - N_LOOP 2 - ASPARSITY 0.5 - BSPARSITY 0.5 - CSPARSITY 0.5 - bs_m 1 5 1 13 1 16 - bs_k 1 5 1 13 1 16 - bs_n 1 5 1 13 1 16 - DATA_TYPE complex_8 - &END + ASPARSITY 0.5 + BSPARSITY 0.5 + BS_K 1 5 1 13 1 16 + BS_M 1 5 1 13 1 16 + BS_N 1 5 1 13 1 16 + CSPARSITY 0.5 + DATA_TYPE complex_8 + K 340 + M 340 + N 340 + N_LOOP 2 + TRANSA FALSE + TRANSB TRUE + &END CP_DBCSR &END TEST diff --git a/tests/LIBTEST/dbcsr_types_02.inp b/tests/LIBTEST/dbcsr_types_02.inp index 083bb1e3aa..34ed788e15 100644 --- a/tests/LIBTEST/dbcsr_types_02.inp +++ b/tests/LIBTEST/dbcsr_types_02.inp @@ -1,42 +1,43 @@ &GLOBAL - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM PROGRAM_NAME TEST RUN_TYPE NONE &TIMINGS - THRESHOLD 0.00000000001 - &END + THRESHOLD 0.00000000001 + &END TIMINGS &END GLOBAL + &TEST &CP_DBCSR - K 340 - M 340 - N 340 - TRANSA FALSE - TRANSB TRUE - N_LOOP 2 - ASPARSITY 0.5 - BSPARSITY 0.5 - CSPARSITY 0.5 - bs_m 1 5 1 13 1 16 - bs_k 1 5 1 13 1 16 - bs_n 1 5 1 13 1 16 - DATA_TYPE real_8 - FILTER_EPS 1.0E-3 - &END + ASPARSITY 0.5 + BSPARSITY 0.5 + BS_K 1 5 1 13 1 16 + BS_M 1 5 1 13 1 16 + BS_N 1 5 1 13 1 16 + CSPARSITY 0.5 + DATA_TYPE real_8 + FILTER_EPS 1.0E-3 + K 340 + M 340 + N 340 + N_LOOP 2 + TRANSA FALSE + TRANSB TRUE + &END CP_DBCSR &CP_DBCSR - K 340 - M 340 - N 340 - TRANSA FALSE - TRANSB TRUE - N_LOOP 2 - ASPARSITY 0.5 - BSPARSITY 0.5 - CSPARSITY 0.5 - bs_m 1 5 1 13 1 16 - bs_k 1 5 1 13 1 16 - bs_n 1 5 1 13 1 16 - DATA_TYPE complex_8 - FILTER_EPS 1.0E-3 - &END + ASPARSITY 0.5 + BSPARSITY 0.5 + BS_K 1 5 1 13 1 16 + BS_M 1 5 1 13 1 16 + BS_N 1 5 1 13 1 16 + CSPARSITY 0.5 + DATA_TYPE complex_8 + FILTER_EPS 1.0E-3 + K 340 + M 340 + N 340 + N_LOOP 2 + TRANSA FALSE + TRANSB TRUE + &END CP_DBCSR &END TEST diff --git a/tests/LIBTEST/dbcsr_types_03.inp b/tests/LIBTEST/dbcsr_types_03.inp index 637f22e373..e04b77facd 100644 --- a/tests/LIBTEST/dbcsr_types_03.inp +++ b/tests/LIBTEST/dbcsr_types_03.inp @@ -1,44 +1,45 @@ &GLOBAL - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM PROGRAM_NAME TEST RUN_TYPE NONE &TIMINGS - THRESHOLD 0.00000000001 - &END + THRESHOLD 0.00000000001 + &END TIMINGS &END GLOBAL + &TEST &CP_DBCSR - K 340 - M 340 - N 340 - TRANSA FALSE - TRANSB TRUE - N_LOOP 2 - ASPARSITY 0.5 - BSPARSITY 0.5 - CSPARSITY 0.5 - bs_m 1 5 1 13 1 16 - bs_k 1 5 1 13 1 16 - bs_n 1 5 1 13 1 16 - DATA_TYPE real_8 - FILTER_EPS 1.0E-3 - ATYPE S - &END + ASPARSITY 0.5 + ATYPE S + BSPARSITY 0.5 + BS_K 1 5 1 13 1 16 + BS_M 1 5 1 13 1 16 + BS_N 1 5 1 13 1 16 + CSPARSITY 0.5 + DATA_TYPE real_8 + FILTER_EPS 1.0E-3 + K 340 + M 340 + N 340 + N_LOOP 2 + TRANSA FALSE + TRANSB TRUE + &END CP_DBCSR &CP_DBCSR - K 340 - M 340 - N 340 - TRANSA FALSE - TRANSB TRUE - N_LOOP 2 - ASPARSITY 0.5 - BSPARSITY 0.5 - CSPARSITY 0.5 - bs_m 1 5 1 13 1 16 - bs_k 1 5 1 13 1 16 - bs_n 1 5 1 13 1 16 - DATA_TYPE complex_8 - FILTER_EPS 1.0E-3 - ATYPE H - &END + ASPARSITY 0.5 + ATYPE H + BSPARSITY 0.5 + BS_K 1 5 1 13 1 16 + BS_M 1 5 1 13 1 16 + BS_N 1 5 1 13 1 16 + CSPARSITY 0.5 + DATA_TYPE complex_8 + FILTER_EPS 1.0E-3 + K 340 + M 340 + N 340 + N_LOOP 2 + TRANSA FALSE + TRANSB TRUE + &END CP_DBCSR &END TEST diff --git a/tests/LIBTEST/dbcsr_types_04.inp b/tests/LIBTEST/dbcsr_types_04.inp index 3f0414969e..09e7d85b62 100644 --- a/tests/LIBTEST/dbcsr_types_04.inp +++ b/tests/LIBTEST/dbcsr_types_04.inp @@ -1,42 +1,43 @@ &GLOBAL - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM PROGRAM_NAME TEST RUN_TYPE NONE &TIMINGS - THRESHOLD 0.00000000001 - &END + THRESHOLD 0.00000000001 + &END TIMINGS &END GLOBAL + &TEST &CP_DBCSR - K 340 - M 340 - N 340 - TRANSA FALSE - TRANSB TRUE - N_LOOP 2 - ASPARSITY 0.5 - BSPARSITY 0.5 - CSPARSITY 0.5 - bs_m 1 5 1 13 1 16 - bs_k 1 5 1 13 1 16 - bs_n 1 5 1 13 1 16 - DATA_TYPE real_8 - BETA 0.5 - &END + ASPARSITY 0.5 + BETA 0.5 + BSPARSITY 0.5 + BS_K 1 5 1 13 1 16 + BS_M 1 5 1 13 1 16 + BS_N 1 5 1 13 1 16 + CSPARSITY 0.5 + DATA_TYPE real_8 + K 340 + M 340 + N 340 + N_LOOP 2 + TRANSA FALSE + TRANSB TRUE + &END CP_DBCSR &CP_DBCSR - K 340 - M 340 - N 340 - TRANSA FALSE - TRANSB TRUE - N_LOOP 2 - ASPARSITY 0.5 - BSPARSITY 0.5 - CSPARSITY 0.5 - bs_m 1 5 1 13 1 16 - bs_k 1 5 1 13 1 16 - bs_n 1 5 1 13 1 16 - DATA_TYPE complex_8 - ! BETA 0.5 - &END + ASPARSITY 0.5 + BSPARSITY 0.5 + BS_K 1 5 1 13 1 16 + BS_M 1 5 1 13 1 16 + BS_N 1 5 1 13 1 16 + CSPARSITY 0.5 + DATA_TYPE complex_8 + K 340 + M 340 + N 340 + N_LOOP 2 + TRANSA FALSE + TRANSB TRUE + ! BETA 0.5 + &END CP_DBCSR &END TEST diff --git a/tests/LIBTEST/dbcsr_types_05.inp b/tests/LIBTEST/dbcsr_types_05.inp index 87f95c6389..ed3d26090b 100644 --- a/tests/LIBTEST/dbcsr_types_05.inp +++ b/tests/LIBTEST/dbcsr_types_05.inp @@ -1,44 +1,45 @@ &GLOBAL - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM PROGRAM_NAME TEST RUN_TYPE NONE &TIMINGS - THRESHOLD 0.00000000001 - &END + THRESHOLD 0.00000000001 + &END TIMINGS &END GLOBAL + &TEST &CP_DBCSR - K 340 - M 340 - N 340 - TRANSA FALSE - TRANSB TRUE - N_LOOP 2 - ASPARSITY 0.5 - BSPARSITY 0.5 - CSPARSITY 0.5 - bs_m 1 5 1 13 1 16 - bs_k 1 5 1 13 1 16 - bs_n 1 5 1 13 1 16 - DATA_TYPE real_8 - BETA 0.5 - KEEPSPARSE - &END + ASPARSITY 0.5 + BETA 0.5 + BSPARSITY 0.5 + BS_K 1 5 1 13 1 16 + BS_M 1 5 1 13 1 16 + BS_N 1 5 1 13 1 16 + CSPARSITY 0.5 + DATA_TYPE real_8 + K 340 + KEEPSPARSE + M 340 + N 340 + N_LOOP 2 + TRANSA FALSE + TRANSB TRUE + &END CP_DBCSR &CP_DBCSR - K 340 - M 340 - N 340 - TRANSA FALSE - TRANSB TRUE - N_LOOP 2 - ASPARSITY 0.5 - BSPARSITY 0.5 - CSPARSITY 0.5 - bs_m 1 5 1 13 1 16 - bs_k 1 5 1 13 1 16 - bs_n 1 5 1 13 1 16 - DATA_TYPE complex_8 - ! BETA 0.5 - ! KEEPSPARSE (borken) - &END + ASPARSITY 0.5 + BSPARSITY 0.5 + BS_K 1 5 1 13 1 16 + BS_M 1 5 1 13 1 16 + BS_N 1 5 1 13 1 16 + CSPARSITY 0.5 + DATA_TYPE complex_8 + K 340 + M 340 + N 340 + N_LOOP 2 + TRANSA FALSE + TRANSB TRUE + ! BETA 0.5 + ! KEEPSPARSE (borken) + &END CP_DBCSR &END TEST diff --git a/tests/LIBTEST/dbm_blocks_01.inp b/tests/LIBTEST/dbm_blocks_01.inp index 68b34fc619..3bd7c32f33 100644 --- a/tests/LIBTEST/dbm_blocks_01.inp +++ b/tests/LIBTEST/dbm_blocks_01.inp @@ -1,24 +1,25 @@ &GLOBAL - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM PROGRAM_NAME TEST RUN_TYPE NONE &TIMINGS - THRESHOLD 0.00000000001 - &END + THRESHOLD 0.00000000001 + &END TIMINGS &END GLOBAL + &TEST &DBM - K 800 - M 800 - N 800 - TRANSA FALSE - TRANSB TRUE - N_LOOP 2 - ASPARSITY 0.05 - BSPARSITY 0.05 - CSPARSITY 0.05 - bs_m 1 13 1 5 1 24 - bs_k 1 13 1 5 1 24 - bs_n 1 13 1 5 1 24 - &END + ASPARSITY 0.05 + BSPARSITY 0.05 + BS_K 1 13 1 5 1 24 + BS_M 1 13 1 5 1 24 + BS_N 1 13 1 5 1 24 + CSPARSITY 0.05 + K 800 + M 800 + N 800 + N_LOOP 2 + TRANSA FALSE + TRANSB TRUE + &END DBM &END TEST diff --git a/tests/LIBTEST/dbm_blocks_02.inp b/tests/LIBTEST/dbm_blocks_02.inp index d1f4b90b69..d9c35b894c 100644 --- a/tests/LIBTEST/dbm_blocks_02.inp +++ b/tests/LIBTEST/dbm_blocks_02.inp @@ -1,24 +1,25 @@ &GLOBAL - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM PROGRAM_NAME TEST RUN_TYPE NONE &TIMINGS - THRESHOLD 0.00000000001 - &END + THRESHOLD 0.00000000001 + &END TIMINGS &END GLOBAL + &TEST &DBM - K 800 - M 800 - N 800 - TRANSA FALSE - TRANSB TRUE - N_LOOP 2 - ASPARSITY 0.05 - BSPARSITY 0.05 - CSPARSITY 0.05 - bs_m 1 13 1 24 1 15 - bs_k 1 13 1 24 1 15 - bs_n 1 13 1 24 1 15 - &END + ASPARSITY 0.05 + BSPARSITY 0.05 + BS_K 1 13 1 24 1 15 + BS_M 1 13 1 24 1 15 + BS_N 1 13 1 24 1 15 + CSPARSITY 0.05 + K 800 + M 800 + N 800 + N_LOOP 2 + TRANSA FALSE + TRANSB TRUE + &END DBM &END TEST diff --git a/tests/LIBTEST/dbm_blocks_03.inp b/tests/LIBTEST/dbm_blocks_03.inp index f8af9971b6..40436cd974 100644 --- a/tests/LIBTEST/dbm_blocks_03.inp +++ b/tests/LIBTEST/dbm_blocks_03.inp @@ -1,24 +1,25 @@ &GLOBAL - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM PROGRAM_NAME TEST RUN_TYPE NONE &TIMINGS - THRESHOLD 0.00000000001 - &END + THRESHOLD 0.00000000001 + &END TIMINGS &END GLOBAL + &TEST &DBM - K 800 - M 800 - N 800 - TRANSA FALSE - TRANSB TRUE - N_LOOP 2 - ASPARSITY 0.05 - BSPARSITY 0.05 - CSPARSITY 0.05 - bs_m 1 13 1 24 1 54 - bs_k 1 13 1 24 1 54 - bs_n 1 13 1 24 1 54 - &END + ASPARSITY 0.05 + BSPARSITY 0.05 + BS_K 1 13 1 24 1 54 + BS_M 1 13 1 24 1 54 + BS_N 1 13 1 24 1 54 + CSPARSITY 0.05 + K 800 + M 800 + N 800 + N_LOOP 2 + TRANSA FALSE + TRANSB TRUE + &END DBM &END TEST diff --git a/tests/LIBTEST/dbm_blocks_04.inp b/tests/LIBTEST/dbm_blocks_04.inp index 31be02c286..84c7d42c5b 100644 --- a/tests/LIBTEST/dbm_blocks_04.inp +++ b/tests/LIBTEST/dbm_blocks_04.inp @@ -1,24 +1,25 @@ &GLOBAL - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM PROGRAM_NAME TEST RUN_TYPE NONE &TIMINGS - THRESHOLD 0.00000000001 - &END + THRESHOLD 0.00000000001 + &END TIMINGS &END GLOBAL + &TEST &DBM - K 800 - M 800 - N 800 - TRANSA FALSE - TRANSB TRUE - N_LOOP 2 - ASPARSITY 0.05 - BSPARSITY 0.05 - CSPARSITY 0.05 - bs_m 1 23 - bs_k 1 23 - bs_n 1 23 - &END + ASPARSITY 0.05 + BSPARSITY 0.05 + BS_K 1 23 + BS_M 1 23 + BS_N 1 23 + CSPARSITY 0.05 + K 800 + M 800 + N 800 + N_LOOP 2 + TRANSA FALSE + TRANSB TRUE + &END DBM &END TEST diff --git a/tests/LIBTEST/dbm_blocks_05.inp b/tests/LIBTEST/dbm_blocks_05.inp index 07f643cb79..9ffefd3092 100644 --- a/tests/LIBTEST/dbm_blocks_05.inp +++ b/tests/LIBTEST/dbm_blocks_05.inp @@ -1,24 +1,25 @@ &GLOBAL - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM PROGRAM_NAME TEST RUN_TYPE NONE &TIMINGS - THRESHOLD 0.00000000001 - &END + THRESHOLD 0.00000000001 + &END TIMINGS &END GLOBAL + &TEST &DBM - K 800 - M 800 - N 800 - TRANSA FALSE - TRANSB TRUE - N_LOOP 2 - ASPARSITY 0.05 - BSPARSITY 0.05 - CSPARSITY 0.05 - bs_m 1 26 1 13 1 54 - bs_k 1 26 1 13 1 54 - bs_n 1 26 1 13 1 54 - &END + ASPARSITY 0.05 + BSPARSITY 0.05 + BS_K 1 26 1 13 1 54 + BS_M 1 26 1 13 1 54 + BS_N 1 26 1 13 1 54 + CSPARSITY 0.05 + K 800 + M 800 + N 800 + N_LOOP 2 + TRANSA FALSE + TRANSB TRUE + &END DBM &END TEST diff --git a/tests/LIBTEST/dbm_blocks_06.inp b/tests/LIBTEST/dbm_blocks_06.inp index f0bc6da3a4..7263215a9c 100644 --- a/tests/LIBTEST/dbm_blocks_06.inp +++ b/tests/LIBTEST/dbm_blocks_06.inp @@ -1,25 +1,26 @@ &GLOBAL - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM PROGRAM_NAME TEST RUN_TYPE NONE &TIMINGS - THRESHOLD 0.00000000001 - &END + THRESHOLD 0.00000000001 + &END TIMINGS &END GLOBAL + &TEST &DBM - K 80 - M 80 - N 80 - TRANSA FALSE - TRANSB TRUE - N_LOOP 2 - ASPARSITY 0.5 - BSPARSITY 0.5 - CSPARSITY 0.5 - FILTER_EPS 0.0 - bs_m 1 0 1 1 1 2 1 3 - bs_k 1 0 1 1 1 2 1 3 - bs_n 1 0 1 1 1 2 1 3 - &END + ASPARSITY 0.5 + BSPARSITY 0.5 + BS_K 1 0 1 1 1 2 1 3 + BS_M 1 0 1 1 1 2 1 3 + BS_N 1 0 1 1 1 2 1 3 + CSPARSITY 0.5 + FILTER_EPS 0.0 + K 80 + M 80 + N 80 + N_LOOP 2 + TRANSA FALSE + TRANSB TRUE + &END DBM &END TEST diff --git a/tests/LIBTEST/dbm_order_N.inp b/tests/LIBTEST/dbm_order_N.inp index 3ad5889dc9..56ba5664da 100644 --- a/tests/LIBTEST/dbm_order_N.inp +++ b/tests/LIBTEST/dbm_order_N.inp @@ -3,26 +3,27 @@ PROGRAM_NAME TEST RUN_TYPE NONE &TIMINGS - THRESHOLD 0.00000000001 - &END + THRESHOLD 0.00000000001 + &END TIMINGS &END GLOBAL + &TEST ! check we can do a really large, really sparse matrix in short time. ! good to catch non-O(N) behavior in dbcsr. ! matrix size and sparsity are such that the test is fast for O(N) ! but slow for O(N**foo) &DBM - K 400000 - M 400000 - N 400000 - TRANSA FALSE - TRANSB TRUE - N_LOOP 3 - ASPARSITY 0.99999 - BSPARSITY 0.99999 - CSPARSITY 0.99999 - bs_m 1 4 - bs_n 1 4 - bs_k 1 4 - &END + ASPARSITY 0.99999 + BSPARSITY 0.99999 + BS_K 1 4 + BS_M 1 4 + BS_N 1 4 + CSPARSITY 0.99999 + K 400000 + M 400000 + N 400000 + N_LOOP 3 + TRANSA FALSE + TRANSB TRUE + &END DBM &END TEST diff --git a/tests/LIBTEST/eig.inp b/tests/LIBTEST/eig.inp index b6b0912199..c4783a5077 100644 --- a/tests/LIBTEST/eig.inp +++ b/tests/LIBTEST/eig.inp @@ -1,25 +1,26 @@ &GLOBAL - PROJECT eig PRINT_LEVEL MEDIUM PROGRAM_NAME TEST + PROJECT eig RUN_TYPE NONE &END GLOBAL + &TEST &EIGENSOLVER - N 13 - DIAG_METHOD syevd - &END + DIAG_METHOD syevd + N 13 + &END EIGENSOLVER &EIGENSOLVER - N 7 - DIAG_METHOD syevd - &END + DIAG_METHOD syevd + N 7 + &END EIGENSOLVER &EIGENSOLVER - N 13 - DIAG_METHOD syevx - &END + DIAG_METHOD syevx + N 13 + &END EIGENSOLVER &EIGENSOLVER - N 13 - EIGENVALUES 5 - DIAG_METHOD syevx - &END -&END + DIAG_METHOD syevx + EIGENVALUES 5 + N 13 + &END EIGENSOLVER +&END TEST diff --git a/tests/LIBTEST/libbqb/test_01.inp b/tests/LIBTEST/libbqb/test_01.inp index 03f5317f6a..141fc76838 100644 --- a/tests/LIBTEST/libbqb/test_01.inp +++ b/tests/LIBTEST/libbqb/test_01.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT libbqb_test_01 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -8,23 +14,27 @@ NGRIDS 5 REL_CUTOFF 40 &END MGRID - + &PRINT + &E_DENSITY_BQB + CHECK + FILENAME =out.bqb + &END E_DENSITY_BQB + &END PRINT &QS EPS_DEFAULT 1.0E-10 &END QS - &SCF - SCF_GUESS ATOMIC - MAX_SCF 15 EPS_SCF 1.0E-6 + MAX_SCF 15 + SCF_GUESS ATOMIC &OT MINIMIZER DIIS PRECONDITIONER FULL_ALL - &END + &END OT &OUTER_SCF - MAX_SCF 20 EPS_SCF 1.0E-6 - &END + MAX_SCF 20 + &END OUTER_SCF &PRINT &RESTART &EACH @@ -33,14 +43,6 @@ &END RESTART &END PRINT &END SCF - - &PRINT - &E_DENSITY_BQB - CHECK - FILENAME =out.bqb - &END E_DENSITY_BQB - &END PRINT - &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -50,36 +52,25 @@ &END XC_GRID &END XC &END DFT - &SUBSYS &CELL ABC 10.0 10.0 10.0 &END CELL - &COORD -O -2.05324 0.38067 -0.16312 -H -1.33100 0.89052 0.28284 -H -1.82503 -0.56850 0.00122 -O 1.30380 0.61328 0.87127 -H 1.45893 -0.19270 0.31516 -H 1.53008 1.37137 0.27775 + O -2.05324 0.38067 -0.16312 + H -1.33100 0.89052 0.28284 + H -1.82503 -0.56850 0.00122 + O 1.30380 0.61328 0.87127 + H 1.45893 -0.19270 0.31516 + H 1.53008 1.37137 0.27775 &END COORD - &KIND H BASIS_SET SZV-MOLOPT-SR-GTH POTENTIAL GTH-BLYP-q1 &END KIND - &KIND O BASIS_SET SZV-MOLOPT-SR-GTH POTENTIAL GTH-BLYP-q6 &END KIND - &END SUBSYS &END FORCE_EVAL - -&GLOBAL - PROJECT libbqb_test_01 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/LIBTEST/libvori/test_01.inp b/tests/LIBTEST/libvori/test_01.inp index 6a731db807..18ab0c6267 100644 --- a/tests/LIBTEST/libvori/test_01.inp +++ b/tests/LIBTEST/libvori/test_01.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT libvori_test_01 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -8,23 +14,28 @@ NGRIDS 5 REL_CUTOFF 40 &END MGRID - + &PRINT + &VORONOI + OUTPUT_EMP + REFINEMENT_FACTOR 1 + SANITY_CHECK + &END VORONOI + &END PRINT &QS EPS_DEFAULT 1.0E-10 &END QS - &SCF - SCF_GUESS ATOMIC - MAX_SCF 15 EPS_SCF 1.0E-6 + MAX_SCF 15 + SCF_GUESS ATOMIC &OT MINIMIZER DIIS PRECONDITIONER FULL_ALL - &END + &END OT &OUTER_SCF - MAX_SCF 20 EPS_SCF 1.0E-6 - &END + MAX_SCF 20 + &END OUTER_SCF &PRINT &RESTART &EACH @@ -33,15 +44,6 @@ &END RESTART &END PRINT &END SCF - - &PRINT - &VORONOI - SANITY_CHECK - OUTPUT_EMP - REFINEMENT_FACTOR 1 - &END VORONOI - &END PRINT - &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -51,36 +53,25 @@ &END XC_GRID &END XC &END DFT - &SUBSYS &CELL ABC 10.0 10.0 10.0 &END CELL - &COORD -O -2.05324 0.38067 -0.16312 -H -1.33100 0.89052 0.28284 -H -1.82503 -0.56850 0.00122 -O 1.30380 0.61328 0.87127 -H 1.45893 -0.19270 0.31516 -H 1.53008 1.37137 0.27775 + O -2.05324 0.38067 -0.16312 + H -1.33100 0.89052 0.28284 + H -1.82503 -0.56850 0.00122 + O 1.30380 0.61328 0.87127 + H 1.45893 -0.19270 0.31516 + H 1.53008 1.37137 0.27775 &END COORD - &KIND H BASIS_SET SZV-MOLOPT-SR-GTH POTENTIAL GTH-BLYP-q1 &END KIND - &KIND O BASIS_SET SZV-MOLOPT-SR-GTH POTENTIAL GTH-BLYP-q6 &END KIND - &END SUBSYS &END FORCE_EVAL - -&GLOBAL - PROJECT libvori_test_01 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/LIBTEST/libvori/test_02.inp b/tests/LIBTEST/libvori/test_02.inp index 9bdb7b60e9..522814ef4c 100644 --- a/tests/LIBTEST/libvori/test_02.inp +++ b/tests/LIBTEST/libvori/test_02.inp @@ -1,17 +1,17 @@ &GLOBAL + PRINT_LEVEL medium PROJECT libvori_test_02 RUN_TYPE md - PRINT_LEVEL medium &END GLOBAL &MOTION - &MD - COMVEL_TOL 1.0E-4 - ENSEMBLE nve - STEPS 3 - TEMPERATURE [K] 300.0 - TIMESTEP [fs] 0.50 - &END MD + &MD + COMVEL_TOL 1.0E-4 + ENSEMBLE nve + STEPS 3 + TEMPERATURE [K] 300.0 + TIMESTEP [fs] 0.50 + &END MD &END MOTION &FORCE_EVAL @@ -22,15 +22,20 @@ &MGRID CUTOFF 240 &END MGRID - + &PRINT + &VORONOI + OUTPUT_EMP + REFINEMENT_FACTOR 1 + SANITY_CHECK + &END VORONOI + &END PRINT &QS EPS_DEFAULT 1.0E-12 &END QS - &SCF - SCF_GUESS atomic - MAX_SCF 30 EPS_SCF 1.0E-7 + MAX_SCF 30 + SCF_GUESS atomic &PRINT &RESTART &EACH @@ -39,47 +44,32 @@ &END RESTART &END PRINT &END SCF - - &PRINT - &VORONOI - SANITY_CHECK - OUTPUT_EMP - REFINEMENT_FACTOR 1 - &END VORONOI - &END PRINT - &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &END DFT - &SUBSYS &CELL ABC 8.0 8.0 8.0 &END CELL - &COORD -O -2.05324 0.38067 -0.16312 -H -1.33100 0.89052 0.28284 -H -1.82503 -0.56850 0.00122 -O 1.30380 0.61328 0.87127 -H 1.45893 -0.19270 0.31516 -H 1.53008 1.37137 0.27775 + O -2.05324 0.38067 -0.16312 + H -1.33100 0.89052 0.28284 + H -1.82503 -0.56850 0.00122 + O 1.30380 0.61328 0.87127 + H 1.45893 -0.19270 0.31516 + H 1.53008 1.37137 0.27775 &END COORD - &KIND H BASIS_SET SZV-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q1 VDW_RADIUS 1.20 &END KIND - &KIND O BASIS_SET SZV-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q6 VDW_RADIUS [pm] 160 &END KIND - &END SUBSYS &END FORCE_EVAL - diff --git a/tests/LIBTEST/test_01.inp b/tests/LIBTEST/test_01.inp index be4afba40b..0ff49609a3 100644 --- a/tests/LIBTEST/test_01.inp +++ b/tests/LIBTEST/test_01.inp @@ -1,15 +1,16 @@ &GLOBAL - PROJECT test_01 PRINT_LEVEL MEDIUM PROGRAM_NAME TEST + PROJECT test_01 RUN_TYPE NONE &END GLOBAL + &TEST - MEMORY 64000000 + CLEBSCH_GORDON 10 COPY 10 - MATMUL 7 ERI 1 FFT 10 - CLEBSCH_GORDON 10 + MATMUL 7 + MEMORY 64000000 MPI 4 -&END +&END TEST diff --git a/tests/LIBTEST/test_02.inp b/tests/LIBTEST/test_02.inp index 0e95f2ff20..8652271a7f 100644 --- a/tests/LIBTEST/test_02.inp +++ b/tests/LIBTEST/test_02.inp @@ -1,20 +1,21 @@ &GLOBAL - PROJECT test_02 PRINT_LEVEL MEDIUM PROGRAM_NAME TEST + PROJECT test_02 RUN_TYPE NONE &TIMINGS - THRESHOLD 0.00000000001 - &END + THRESHOLD 0.00000000001 + &END TIMINGS &END GLOBAL + &TEST - &RS_PW_TRANSFER - HALO_SIZE 17 - RS2PW TRUE + &RS_PW_TRANSFER GRID 150 150 150 + HALO_SIZE 17 N_LOOP 3 + RS2PW TRUE &RS_GRID DISTRIBUTION_TYPE DISTRIBUTED - &END - &END -&END + &END RS_GRID + &END RS_PW_TRANSFER +&END TEST diff --git a/tests/LIBTEST/test_cp_fm_gemm_01.inp b/tests/LIBTEST/test_cp_fm_gemm_01.inp index 479d6f673c..7296cf067b 100644 --- a/tests/LIBTEST/test_cp_fm_gemm_01.inp +++ b/tests/LIBTEST/test_cp_fm_gemm_01.inp @@ -1,51 +1,52 @@ &GLOBAL - PROJECT test_cp_fm_gemm_01 PRINT_LEVEL MEDIUM PROGRAM_NAME TEST + PROJECT test_cp_fm_gemm_01 RUN_TYPE NONE &TIMINGS - THRESHOLD 0.00000000001 - &END + THRESHOLD 0.00000000001 + &END TIMINGS &END GLOBAL + &TEST &CP_FM_GEMM - K 128 - M 256 - N 256 - TRANSA FALSE - TRANSB FALSE - N_LOOP 10 - &END + K 128 + M 256 + N 256 + N_LOOP 10 + TRANSA FALSE + TRANSB FALSE + &END CP_FM_GEMM &CP_FM_GEMM - K 128 - M 1024 - N 256 - TRANSA FALSE - TRANSB FALSE - N_LOOP 10 - &END + K 128 + M 1024 + N 256 + N_LOOP 10 + TRANSA FALSE + TRANSB FALSE + &END CP_FM_GEMM &CP_FM_GEMM - K 128 - M 512 - N 256 - TRANSA TRUE - TRANSB FALSE - N_LOOP 10 - &END + K 128 + M 512 + N 256 + N_LOOP 10 + TRANSA TRUE + TRANSB FALSE + &END CP_FM_GEMM &CP_FM_GEMM - K 128 - M 512 - N 256 - TRANSA FALSE - TRANSB TRUE - N_LOOP 10 - &END + K 128 + M 512 + N 256 + N_LOOP 10 + TRANSA FALSE + TRANSB TRUE + &END CP_FM_GEMM &CP_FM_GEMM - K 128 - M 512 - N 256 - TRANSA TRUE - TRANSB TRUE - N_LOOP 10 - &END -&END + K 128 + M 512 + N 256 + N_LOOP 10 + TRANSA TRUE + TRANSB TRUE + &END CP_FM_GEMM +&END TEST diff --git a/tests/LIBTEST/test_cp_fm_gemm_02.inp b/tests/LIBTEST/test_cp_fm_gemm_02.inp index c84b6b9a21..0c07859861 100644 --- a/tests/LIBTEST/test_cp_fm_gemm_02.inp +++ b/tests/LIBTEST/test_cp_fm_gemm_02.inp @@ -1,59 +1,60 @@ &GLOBAL - PROJECT test_cp_fm_gemm_02 PRINT_LEVEL MEDIUM PROGRAM_NAME TEST + PROJECT test_cp_fm_gemm_02 RUN_TYPE NONE &TIMINGS - THRESHOLD 0.00000000001 - &END + THRESHOLD 0.00000000001 + &END TIMINGS &END GLOBAL + &TEST &CP_FM_GEMM - K 512 - M 512 - N 512 - TRANSA FALSE - TRANSB FALSE - N_LOOP 2 - &END + K 512 + M 512 + N 512 + N_LOOP 2 + TRANSA FALSE + TRANSB FALSE + &END CP_FM_GEMM &CP_FM_GEMM - K 512 - M 512 - N 512 - TRANSA FALSE - TRANSB FALSE - N_LOOP 2 - NROW_BLOCK 31 - NCOL_BLOCK 31 - &END + K 512 + M 512 + N 512 + NCOL_BLOCK 31 + NROW_BLOCK 31 + N_LOOP 2 + TRANSA FALSE + TRANSB FALSE + &END CP_FM_GEMM &CP_FM_GEMM - K 512 - M 512 - N 512 - TRANSA FALSE - TRANSB FALSE - N_LOOP 2 - NROW_BLOCK 64 - NCOL_BLOCK 64 - &END + K 512 + M 512 + N 512 + NCOL_BLOCK 64 + NROW_BLOCK 64 + N_LOOP 2 + TRANSA FALSE + TRANSB FALSE + &END CP_FM_GEMM &CP_FM_GEMM - K 37 - M 37 - N 37 - TRANSA FALSE - TRANSB FALSE - N_LOOP 200 - NROW_BLOCK 64 - NCOL_BLOCK 64 - &END + K 37 + M 37 + N 37 + NCOL_BLOCK 64 + NROW_BLOCK 64 + N_LOOP 200 + TRANSA FALSE + TRANSB FALSE + &END CP_FM_GEMM &CP_FM_GEMM - K 37 - M 37 - N 37 - TRANSA FALSE - TRANSB FALSE - N_LOOP 200 - NROW_BLOCK 16 - NCOL_BLOCK 16 - &END -&END + K 37 + M 37 + N 37 + NCOL_BLOCK 16 + NROW_BLOCK 16 + N_LOOP 200 + TRANSA FALSE + TRANSB FALSE + &END CP_FM_GEMM +&END TEST diff --git a/tests/LIBTEST/test_eri_mme_accuracy.inp b/tests/LIBTEST/test_eri_mme_accuracy.inp index 44ef1ffc16..842849b179 100644 --- a/tests/LIBTEST/test_eri_mme_accuracy.inp +++ b/tests/LIBTEST/test_eri_mme_accuracy.inp @@ -1,20 +1,21 @@ &GLOBAL - PROJECT test_eri_mme PRINT_LEVEL MEDIUM PROGRAM_NAME TEST + PROJECT test_eri_mme RUN_TYPE NONE &END GLOBAL + &TEST &ERI_MME_TEST ABC 5.0 4.0 6.0 - MIN_NPOS 8 - NREP 1 CHECK_2C_ACCURACY .TRUE. LMAX 5 - ZET_MIN 0.001 - ZET_MAX 1.0 + MIN_NPOS 8 + NREP 1 NZET 4 TEST_3C .FALSE. + ZET_MAX 1.0 + ZET_MIN 0.001 &ERI_MME N_MINIMAX 15 &CUTOFF_CALIB diff --git a/tests/LIBTEST/test_eri_mme_accuracy_longrange.inp b/tests/LIBTEST/test_eri_mme_accuracy_longrange.inp index 4d25c40169..da702048a4 100644 --- a/tests/LIBTEST/test_eri_mme_accuracy_longrange.inp +++ b/tests/LIBTEST/test_eri_mme_accuracy_longrange.inp @@ -1,22 +1,23 @@ &GLOBAL - PROJECT test_eri_mme PRINT_LEVEL MEDIUM PROGRAM_NAME TEST + PROJECT test_eri_mme RUN_TYPE NONE &END GLOBAL + &TEST &ERI_MME_TEST ABC 5.0 4.0 6.0 - MIN_NPOS 8 - NREP 1 CHECK_2C_ACCURACY .TRUE. LMAX 5 - ZET_MIN 0.001 - ZET_MAX 1.0 + MIN_NPOS 8 + NREP 1 NZET 4 - TEST_3C .FALSE. POTENTIAL LONGRANGE POTENTIAL_PARAM 0.25 + TEST_3C .FALSE. + ZET_MAX 1.0 + ZET_MIN 0.001 &ERI_MME N_MINIMAX 15 &CUTOFF_CALIB diff --git a/tests/LIBTEST/test_eri_mme_accuracy_yukawa.inp b/tests/LIBTEST/test_eri_mme_accuracy_yukawa.inp index 818eb75248..ae029c2ec2 100644 --- a/tests/LIBTEST/test_eri_mme_accuracy_yukawa.inp +++ b/tests/LIBTEST/test_eri_mme_accuracy_yukawa.inp @@ -1,22 +1,23 @@ &GLOBAL - PROJECT test_eri_mme PRINT_LEVEL MEDIUM PROGRAM_NAME TEST + PROJECT test_eri_mme RUN_TYPE NONE &END GLOBAL + &TEST &ERI_MME_TEST ABC 5.0 4.0 6.0 - MIN_NPOS 8 - NREP 1 CHECK_2C_ACCURACY .TRUE. LMAX 5 - ZET_MIN 0.001 - ZET_MAX 1.0 + MIN_NPOS 8 + NREP 1 NZET 4 - TEST_3C .FALSE. POTENTIAL YUKAWA POTENTIAL_PARAM 0.5 + TEST_3C .FALSE. + ZET_MAX 1.0 + ZET_MIN 0.001 &ERI_MME N_MINIMAX 15 &CUTOFF_CALIB diff --git a/tests/LIBTEST/test_eri_mme_performance.inp b/tests/LIBTEST/test_eri_mme_performance.inp index 61dc7a97b0..2e61817a20 100644 --- a/tests/LIBTEST/test_eri_mme_performance.inp +++ b/tests/LIBTEST/test_eri_mme_performance.inp @@ -1,23 +1,24 @@ &GLOBAL - PROJECT test_eri_mme PRINT_LEVEL MEDIUM PROGRAM_NAME TEST + PROJECT test_eri_mme RUN_TYPE NONE &END GLOBAL + &TEST &ERI_MME_TEST ABC 10.0 10.0 10.0 + LMAX 5 MIN_NPOS 8 NREP 1 - LMAX 5 - ZET_MIN 0.001 - ZET_MAX 1.0E05 - NZET 10 NSAMPLE_3C 32109 + NZET 10 + ZET_MAX 1.0E05 + ZET_MIN 0.001 &ERI_MME - N_MINIMAX 15 - DO_CALIBRATE_CUTOFF .FALSE. - CUTOFF 10000 + CUTOFF 10000 + DO_CALIBRATE_CUTOFF .FALSE. + N_MINIMAX 15 &END ERI_MME &END ERI_MME_TEST &END TEST diff --git a/tests/LIBTEST/test_minimax.inp b/tests/LIBTEST/test_minimax.inp index 3bf3635367..1296042ccf 100644 --- a/tests/LIBTEST/test_minimax.inp +++ b/tests/LIBTEST/test_minimax.inp @@ -1,9 +1,10 @@ &GLOBAL - PROJECT test_minimax PRINT_LEVEL MEDIUM PROGRAM_NAME TEST + PROJECT test_minimax RUN_TYPE NONE &END GLOBAL + &TEST MINIMAX 100 &END TEST diff --git a/tests/LIBTEST/test_pw.inp b/tests/LIBTEST/test_pw.inp index efbc31c505..de5afbcd22 100644 --- a/tests/LIBTEST/test_pw.inp +++ b/tests/LIBTEST/test_pw.inp @@ -1,173 +1,174 @@ &GLOBAL - PROJECT test_pw PRINT_LEVEL MEDIUM PROGRAM_NAME TEST + PROJECT test_pw RUN_TYPE NONE &TIMINGS - THRESHOLD 0.00000000001 - &END + THRESHOLD 0.00000000001 + &END TIMINGS &END GLOBAL + &TEST @SET SIZE1 20 @SET SIZE2 20 @SET SIZE3 20 &PW_TRANSFER - GRID ${SIZE1} ${SIZE2} ${SIZE3} - N_LOOP 10 - PW_GRID_BLOCKED TRUE - PW_GRID SPHERICAL - &END + GRID ${SIZE1} ${SIZE2} ${SIZE3} + N_LOOP 10 + PW_GRID SPHERICAL + PW_GRID_BLOCKED TRUE + &END PW_TRANSFER &PW_TRANSFER - GRID ${SIZE1} ${SIZE2} ${SIZE3} - N_LOOP 10 - PW_GRID_BLOCKED FALSE - PW_GRID SPHERICAL - &END + GRID ${SIZE1} ${SIZE2} ${SIZE3} + N_LOOP 10 + PW_GRID SPHERICAL + PW_GRID_BLOCKED FALSE + &END PW_TRANSFER &PW_TRANSFER - GRID ${SIZE1} ${SIZE2} ${SIZE3} - N_LOOP 10 - PW_GRID_BLOCKED TRUE - PW_GRID_LAYOUT -1 2 - PW_GRID SPHERICAL - &END + GRID ${SIZE1} ${SIZE2} ${SIZE3} + N_LOOP 10 + PW_GRID SPHERICAL + PW_GRID_BLOCKED TRUE + PW_GRID_LAYOUT -1 2 + &END PW_TRANSFER &PW_TRANSFER - GRID ${SIZE1} ${SIZE2} ${SIZE3} - N_LOOP 10 - PW_GRID_BLOCKED FALSE - PW_GRID_LAYOUT -1 2 - PW_GRID SPHERICAL - &END + GRID ${SIZE1} ${SIZE2} ${SIZE3} + N_LOOP 10 + PW_GRID SPHERICAL + PW_GRID_BLOCKED FALSE + PW_GRID_LAYOUT -1 2 + &END PW_TRANSFER &PW_TRANSFER - GRID ${SIZE1} ${SIZE2} ${SIZE3} - N_LOOP 10 - PW_GRID_BLOCKED TRUE - PW_GRID NS-FULLSPACE - &END + GRID ${SIZE1} ${SIZE2} ${SIZE3} + N_LOOP 10 + PW_GRID NS-FULLSPACE + PW_GRID_BLOCKED TRUE + &END PW_TRANSFER &PW_TRANSFER - GRID ${SIZE1} ${SIZE2} ${SIZE3} - N_LOOP 10 - PW_GRID_BLOCKED FALSE - PW_GRID NS-FULLSPACE - &END + GRID ${SIZE1} ${SIZE2} ${SIZE3} + N_LOOP 10 + PW_GRID NS-FULLSPACE + PW_GRID_BLOCKED FALSE + &END PW_TRANSFER &PW_TRANSFER - GRID ${SIZE1} ${SIZE2} ${SIZE3} - N_LOOP 10 - PW_GRID_BLOCKED TRUE - PW_GRID_LAYOUT -1 2 - PW_GRID NS-FULLSPACE - &END + GRID ${SIZE1} ${SIZE2} ${SIZE3} + N_LOOP 10 + PW_GRID NS-FULLSPACE + PW_GRID_BLOCKED TRUE + PW_GRID_LAYOUT -1 2 + &END PW_TRANSFER &PW_TRANSFER - GRID ${SIZE1} ${SIZE2} ${SIZE3} - N_LOOP 10 - PW_GRID_BLOCKED FALSE - PW_GRID_LAYOUT -1 2 - PW_GRID NS-FULLSPACE - &END + GRID ${SIZE1} ${SIZE2} ${SIZE3} + N_LOOP 10 + PW_GRID NS-FULLSPACE + PW_GRID_BLOCKED FALSE + PW_GRID_LAYOUT -1 2 + &END PW_TRANSFER &PW_TRANSFER - GRID ${SIZE1} ${SIZE2} ${SIZE3} - N_LOOP 10 - PW_GRID_BLOCKED TRUE - PW_GRID NS-HALFSPACE - &END + GRID ${SIZE1} ${SIZE2} ${SIZE3} + N_LOOP 10 + PW_GRID NS-HALFSPACE + PW_GRID_BLOCKED TRUE + &END PW_TRANSFER &PW_TRANSFER - GRID ${SIZE1} ${SIZE2} ${SIZE3} - N_LOOP 10 - PW_GRID_BLOCKED FALSE - PW_GRID NS-HALFSPACE - &END + GRID ${SIZE1} ${SIZE2} ${SIZE3} + N_LOOP 10 + PW_GRID NS-HALFSPACE + PW_GRID_BLOCKED FALSE + &END PW_TRANSFER &PW_TRANSFER - GRID ${SIZE1} ${SIZE2} ${SIZE3} - N_LOOP 10 - PW_GRID_BLOCKED TRUE - PW_GRID_LAYOUT -1 2 - PW_GRID NS-HALFSPACE - &END + GRID ${SIZE1} ${SIZE2} ${SIZE3} + N_LOOP 10 + PW_GRID NS-HALFSPACE + PW_GRID_BLOCKED TRUE + PW_GRID_LAYOUT -1 2 + &END PW_TRANSFER &PW_TRANSFER - GRID ${SIZE1} ${SIZE2} ${SIZE3} - N_LOOP 10 - PW_GRID_BLOCKED FALSE - PW_GRID_LAYOUT -1 2 - PW_GRID NS-HALFSPACE - &END + GRID ${SIZE1} ${SIZE2} ${SIZE3} + N_LOOP 10 + PW_GRID NS-HALFSPACE + PW_GRID_BLOCKED FALSE + PW_GRID_LAYOUT -1 2 + &END PW_TRANSFER @SET SIZE1 10 @SET SIZE2 15 @SET SIZE3 20 &PW_TRANSFER - GRID ${SIZE1} ${SIZE2} ${SIZE3} - N_LOOP 10 - PW_GRID_BLOCKED TRUE - PW_GRID SPHERICAL - &END + GRID ${SIZE1} ${SIZE2} ${SIZE3} + N_LOOP 10 + PW_GRID SPHERICAL + PW_GRID_BLOCKED TRUE + &END PW_TRANSFER &PW_TRANSFER - GRID ${SIZE1} ${SIZE2} ${SIZE3} - N_LOOP 10 - PW_GRID_BLOCKED FALSE - PW_GRID SPHERICAL - &END + GRID ${SIZE1} ${SIZE2} ${SIZE3} + N_LOOP 10 + PW_GRID SPHERICAL + PW_GRID_BLOCKED FALSE + &END PW_TRANSFER &PW_TRANSFER - GRID ${SIZE1} ${SIZE2} ${SIZE3} - N_LOOP 10 - PW_GRID_BLOCKED TRUE - PW_GRID_LAYOUT -1 2 - PW_GRID SPHERICAL - &END + GRID ${SIZE1} ${SIZE2} ${SIZE3} + N_LOOP 10 + PW_GRID SPHERICAL + PW_GRID_BLOCKED TRUE + PW_GRID_LAYOUT -1 2 + &END PW_TRANSFER &PW_TRANSFER - GRID ${SIZE1} ${SIZE2} ${SIZE3} - N_LOOP 10 - PW_GRID_BLOCKED FALSE - PW_GRID_LAYOUT -1 2 - PW_GRID SPHERICAL - &END + GRID ${SIZE1} ${SIZE2} ${SIZE3} + N_LOOP 10 + PW_GRID SPHERICAL + PW_GRID_BLOCKED FALSE + PW_GRID_LAYOUT -1 2 + &END PW_TRANSFER &PW_TRANSFER - GRID ${SIZE1} ${SIZE2} ${SIZE3} - N_LOOP 10 - PW_GRID_BLOCKED TRUE - PW_GRID NS-FULLSPACE - &END + GRID ${SIZE1} ${SIZE2} ${SIZE3} + N_LOOP 10 + PW_GRID NS-FULLSPACE + PW_GRID_BLOCKED TRUE + &END PW_TRANSFER &PW_TRANSFER - GRID ${SIZE1} ${SIZE2} ${SIZE3} - N_LOOP 10 - PW_GRID_BLOCKED FALSE - PW_GRID NS-FULLSPACE - &END + GRID ${SIZE1} ${SIZE2} ${SIZE3} + N_LOOP 10 + PW_GRID NS-FULLSPACE + PW_GRID_BLOCKED FALSE + &END PW_TRANSFER &PW_TRANSFER - GRID ${SIZE1} ${SIZE2} ${SIZE3} - N_LOOP 10 - PW_GRID_BLOCKED TRUE - PW_GRID_LAYOUT -1 2 - PW_GRID NS-FULLSPACE - &END + GRID ${SIZE1} ${SIZE2} ${SIZE3} + N_LOOP 10 + PW_GRID NS-FULLSPACE + PW_GRID_BLOCKED TRUE + PW_GRID_LAYOUT -1 2 + &END PW_TRANSFER &PW_TRANSFER - GRID ${SIZE1} ${SIZE2} ${SIZE3} - N_LOOP 10 - PW_GRID_BLOCKED FALSE - PW_GRID_LAYOUT -1 2 - PW_GRID NS-FULLSPACE - &END + GRID ${SIZE1} ${SIZE2} ${SIZE3} + N_LOOP 10 + PW_GRID NS-FULLSPACE + PW_GRID_BLOCKED FALSE + PW_GRID_LAYOUT -1 2 + &END PW_TRANSFER &PW_TRANSFER - GRID ${SIZE1} ${SIZE2} ${SIZE3} - N_LOOP 10 - PW_GRID_BLOCKED TRUE - PW_GRID NS-HALFSPACE - &END + GRID ${SIZE1} ${SIZE2} ${SIZE3} + N_LOOP 10 + PW_GRID NS-HALFSPACE + PW_GRID_BLOCKED TRUE + &END PW_TRANSFER &PW_TRANSFER - GRID ${SIZE1} ${SIZE2} ${SIZE3} - N_LOOP 10 - PW_GRID_BLOCKED FALSE - PW_GRID NS-HALFSPACE - &END + GRID ${SIZE1} ${SIZE2} ${SIZE3} + N_LOOP 10 + PW_GRID NS-HALFSPACE + PW_GRID_BLOCKED FALSE + &END PW_TRANSFER &PW_TRANSFER - GRID ${SIZE1} ${SIZE2} ${SIZE3} - N_LOOP 10 - PW_GRID_BLOCKED TRUE - PW_GRID_LAYOUT -1 2 - PW_GRID NS-HALFSPACE - &END + GRID ${SIZE1} ${SIZE2} ${SIZE3} + N_LOOP 10 + PW_GRID NS-HALFSPACE + PW_GRID_BLOCKED TRUE + PW_GRID_LAYOUT -1 2 + &END PW_TRANSFER &PW_TRANSFER - GRID ${SIZE1} ${SIZE2} ${SIZE3} - N_LOOP 10 - PW_GRID_BLOCKED FALSE - PW_GRID_LAYOUT -1 2 - PW_GRID NS-HALFSPACE - &END -&END + GRID ${SIZE1} ${SIZE2} ${SIZE3} + N_LOOP 10 + PW_GRID NS-HALFSPACE + PW_GRID_BLOCKED FALSE + PW_GRID_LAYOUT -1 2 + &END PW_TRANSFER +&END TEST diff --git a/tests/LIBTEST/test_pw_02.inp b/tests/LIBTEST/test_pw_02.inp index 2e43782e48..e5b6073575 100644 --- a/tests/LIBTEST/test_pw_02.inp +++ b/tests/LIBTEST/test_pw_02.inp @@ -1,28 +1,29 @@ &GLOBAL - PROJECT test_pw_02 PRINT_LEVEL MEDIUM PROGRAM_NAME TEST + PROJECT test_pw_02 RUN_TYPE NONE &TIMINGS - THRESHOLD 0.00000000001 - &END + THRESHOLD 0.00000000001 + &END TIMINGS &END GLOBAL + &TEST @SET SIZE1 25 @SET SIZE2 25 @SET SIZE3 25 &PW_TRANSFER - GRID ${SIZE1} ${SIZE2} ${SIZE3} - N_LOOP 10 - PW_GRID_BLOCKED FALSE - PW_GRID_LAYOUT_ALL - PW_GRID NS-FULLSPACE - &END + GRID ${SIZE1} ${SIZE2} ${SIZE3} + N_LOOP 10 + PW_GRID NS-FULLSPACE + PW_GRID_BLOCKED FALSE + PW_GRID_LAYOUT_ALL + &END PW_TRANSFER &PW_TRANSFER - GRID ${SIZE1} ${SIZE2} ${SIZE3} - N_LOOP 10 - PW_GRID_BLOCKED TRUE - PW_GRID_LAYOUT_ALL - PW_GRID NS-FULLSPACE - &END -&END + GRID ${SIZE1} ${SIZE2} ${SIZE3} + N_LOOP 10 + PW_GRID NS-FULLSPACE + PW_GRID_BLOCKED TRUE + PW_GRID_LAYOUT_ALL + &END PW_TRANSFER +&END TEST diff --git a/tests/LIBTEST/test_pw_03.inp b/tests/LIBTEST/test_pw_03.inp index 10b2cd2e74..b9fefc298d 100644 --- a/tests/LIBTEST/test_pw_03.inp +++ b/tests/LIBTEST/test_pw_03.inp @@ -1,31 +1,32 @@ &GLOBAL - PROJECT test_pw_03 + FFT_POOL_SCRATCH_LIMIT 4 PRINT_LEVEL MEDIUM PROGRAM_NAME TEST + PROJECT test_pw_03 RUN_TYPE NONE &TIMINGS - THRESHOLD 0.00000000001 - &END - FFT_POOL_SCRATCH_LIMIT 4 + THRESHOLD 0.00000000001 + &END TIMINGS &END GLOBAL + &TEST @SET SIZE1 16 @SET SIZE2 16 @SET SIZE3 16 &PW_TRANSFER - GRID ${SIZE1} ${SIZE2} ${SIZE3} - N_LOOP 2 - PW_GRID_BLOCKED FALSE - PW_GRID_LAYOUT_ALL - DEBUG - PW_GRID NS-FULLSPACE - &END + DEBUG + GRID ${SIZE1} ${SIZE2} ${SIZE3} + N_LOOP 2 + PW_GRID NS-FULLSPACE + PW_GRID_BLOCKED FALSE + PW_GRID_LAYOUT_ALL + &END PW_TRANSFER &PW_TRANSFER - GRID ${SIZE1} ${SIZE2} ${SIZE3} - N_LOOP 2 - PW_GRID_BLOCKED TRUE - PW_GRID_LAYOUT_ALL - DEBUG - PW_GRID NS-FULLSPACE - &END -&END + DEBUG + GRID ${SIZE1} ${SIZE2} ${SIZE3} + N_LOOP 2 + PW_GRID NS-FULLSPACE + PW_GRID_BLOCKED TRUE + PW_GRID_LAYOUT_ALL + &END PW_TRANSFER +&END TEST diff --git a/tests/LIBTEST/test_pw_04.inp b/tests/LIBTEST/test_pw_04.inp index 3e94c21afb..ef05e0b014 100644 --- a/tests/LIBTEST/test_pw_04.inp +++ b/tests/LIBTEST/test_pw_04.inp @@ -1,24 +1,25 @@ &GLOBAL - PROJECT test_pw_04 + FFTW_PLAN_TYPE EXHAUSTIVE + FFT_POOL_SCRATCH_LIMIT 4 PRINT_LEVEL MEDIUM PROGRAM_NAME TEST + PROJECT test_pw_04 RUN_TYPE NONE - FFTW_PLAN_TYPE EXHAUSTIVE &TIMINGS - THRESHOLD 0.00000000001 - &END - FFT_POOL_SCRATCH_LIMIT 4 + THRESHOLD 0.00000000001 + &END TIMINGS &END GLOBAL + &TEST -! has been a bug on 8 CPUs + ! has been a bug on 8 CPUs @SET SIZE1 6 @SET SIZE2 6 @SET SIZE3 6 &PW_TRANSFER - GRID ${SIZE1} ${SIZE2} ${SIZE3} - N_LOOP 2 - PW_GRID_BLOCKED FALSE - PW_GRID_LAYOUT 4 2 - PW_GRID NS-FULLSPACE - &END -&END + GRID ${SIZE1} ${SIZE2} ${SIZE3} + N_LOOP 2 + PW_GRID NS-FULLSPACE + PW_GRID_BLOCKED FALSE + PW_GRID_LAYOUT 4 2 + &END PW_TRANSFER +&END TEST diff --git a/tests/LIBTEST/test_pw_05.inp b/tests/LIBTEST/test_pw_05.inp index 44d5cc9dd9..a04d796c79 100644 --- a/tests/LIBTEST/test_pw_05.inp +++ b/tests/LIBTEST/test_pw_05.inp @@ -1,22 +1,23 @@ &GLOBAL - PROJECT test_pw_05 + FFT_POOL_SCRATCH_LIMIT 4 PRINT_LEVEL MEDIUM PROGRAM_NAME TEST + PROJECT test_pw_05 RUN_TYPE NONE &TIMINGS - THRESHOLD 0.00000000001 - &END - FFT_POOL_SCRATCH_LIMIT 4 + THRESHOLD 0.00000000001 + &END TIMINGS &END GLOBAL + &TEST @SET SIZE1 6 @SET SIZE2 6 @SET SIZE3 257 &PW_TRANSFER - GRID ${SIZE1} ${SIZE2} ${SIZE3} - N_LOOP 2 - PW_GRID_BLOCKED FALSE - PW_GRID_LAYOUT 4 2 - PW_GRID NS-FULLSPACE - &END -&END + GRID ${SIZE1} ${SIZE2} ${SIZE3} + N_LOOP 2 + PW_GRID NS-FULLSPACE + PW_GRID_BLOCKED FALSE + PW_GRID_LAYOUT 4 2 + &END PW_TRANSFER +&END TEST diff --git a/tests/LIBTEST/test_shg_integrals_01.inp b/tests/LIBTEST/test_shg_integrals_01.inp index 1928934d77..0cc15284de 100644 --- a/tests/LIBTEST/test_shg_integrals_01.inp +++ b/tests/LIBTEST/test_shg_integrals_01.inp @@ -1,79 +1,80 @@ &GLOBAL - PROJECT test_shg_integrals_ab PRINT_LEVEL MEDIUM PROGRAM_NAME TEST + PROJECT test_shg_integrals_ab RUN_TYPE NONE &END GLOBAL + &TEST &SHG_INTEGRALS_TEST ABC 10.0 10.0 10.0 + CALCULATE_DERIVATIVES + CHECK_ACCURACY + M 3 NAB_MIN 8 NREP 2 - CHECK_ACCURACY - CALCULATE_DERIVATIVES - TEST_OVERLAP TEST_COULOMB + TEST_GAUSS + TEST_OVERLAP + TEST_RA2M TEST_VERF TEST_VERFC TEST_VGAUSS - TEST_GAUSS - TEST_RA2M - M 3 &BASIS - 10 - 2 0 0 1 1 + 10 + 2 0 0 1 1 22.956000679816 1.0 - 2 0 1 1 1 1 + 2 0 1 1 1 1 11.437045132575 1.0 1.0 - 2 0 2 1 1 1 1 - 5.698118029748 1.0 1.0 1.0 - 2 0 2 1 1 1 1 - 2.838893149810 1.0 1.0 1.0 - 2 0 3 1 1 1 1 1 - 1.414381779030 1.0 1.0 1.0 1.0 - 2 0 3 1 1 1 1 1 - 0.704667527549 1.0 1.0 1.0 1.0 - 2 0 3 1 1 1 1 1 - 0.351076584656 1.0 1.0 1.0 1.0 - 2 0 3 1 1 1 1 1 - 0.174911945670 1.0 1.0 1.0 1.0 - 2 0 3 1 1 1 1 1 - 0.087143916955 1.0 1.0 1.0 1.0 - 2 0 3 1 1 1 1 1 - 0.043416487268 1.0 1.0 1.0 1.0 - &END - &BASIS - 15 - 2 0 0 1 1 - 24.031909411024 1.0 - 2 0 0 1 1 - 16.167926705922 1.0 - 2 0 1 1 1 1 - 10.877281929506 1.0 1.0 - 2 0 1 1 1 1 + 2 0 2 1 1 1 1 + 5.698118029748 1.0 1.0 1.0 + 2 0 2 1 1 1 1 + 2.838893149810 1.0 1.0 1.0 + 2 0 3 1 1 1 1 1 + 1.414381779030 1.0 1.0 1.0 1.0 + 2 0 3 1 1 1 1 1 + 0.704667527549 1.0 1.0 1.0 1.0 + 2 0 3 1 1 1 1 1 + 0.351076584656 1.0 1.0 1.0 1.0 + 2 0 3 1 1 1 1 1 + 0.174911945670 1.0 1.0 1.0 1.0 + 2 0 3 1 1 1 1 1 + 0.087143916955 1.0 1.0 1.0 1.0 + 2 0 3 1 1 1 1 1 + 0.043416487268 1.0 1.0 1.0 1.0 + &END BASIS + &BASIS + 15 + 2 0 0 1 1 + 24.031909411024 1.0 + 2 0 0 1 1 + 16.167926705922 1.0 + 2 0 1 1 1 1 + 10.877281929506 1.0 1.0 + 2 0 1 1 1 1 7.317899463920 1.0 1.0 - 2 0 2 1 1 1 1 + 2 0 2 1 1 1 1 4.923256831173 1.0 1.0 1.0 - 2 0 3 1 1 1 1 1 + 2 0 3 1 1 1 1 1 3.312215198528 1.0 1.0 1.0 1.0 - 2 0 3 1 1 1 1 1 + 2 0 3 1 1 1 1 1 2.228356126354 1.0 1.0 1.0 1.0 - 2 0 4 1 1 1 1 1 1 + 2 0 4 1 1 1 1 1 1 1.499169204968 1.0 1.0 1.0 1.0 1.0 - 2 0 4 1 1 1 1 1 1 + 2 0 4 1 1 1 1 1 1 1.008594756710 1.0 1.0 1.0 1.0 1.0 - 2 0 4 1 1 1 1 1 1 + 2 0 4 1 1 1 1 1 1 0.678551413605 1.0 1.0 1.0 1.0 1.0 - 2 0 4 1 1 1 1 1 1 + 2 0 4 1 1 1 1 1 1 0.456508441910 1.0 1.0 1.0 1.0 1.0 - 2 0 4 1 1 1 1 1 1 + 2 0 4 1 1 1 1 1 1 0.307124785767 1.0 1.0 1.0 1.0 1.0 - 2 0 4 1 1 1 1 1 1 + 2 0 4 1 1 1 1 1 1 0.206624073890 1.0 1.0 1.0 1.0 1.0 - 2 0 4 1 1 1 1 1 1 + 2 0 4 1 1 1 1 1 1 0.139010297734 1.0 1.0 1.0 1.0 1.0 - 2 0 4 1 1 1 1 1 1 - 0.093521836600 1.0 1.0 1.0 1.0 1.0 - &END + 2 0 4 1 1 1 1 1 1 + 0.093521836600 1.0 1.0 1.0 1.0 1.0 + &END BASIS &END SHG_INTEGRALS_TEST &END TEST diff --git a/tests/LIBTEST/test_shg_integrals_02.inp b/tests/LIBTEST/test_shg_integrals_02.inp index ad0d272b01..3472088cd8 100644 --- a/tests/LIBTEST/test_shg_integrals_02.inp +++ b/tests/LIBTEST/test_shg_integrals_02.inp @@ -1,72 +1,73 @@ &GLOBAL - PROJECT test_shg_integrals_abx PRINT_LEVEL MEDIUM PROGRAM_NAME TEST + PROJECT test_shg_integrals_abx RUN_TYPE NONE &END GLOBAL + &TEST &SHG_INTEGRALS_TEST ABC 5.0 5.0 5.0 + CALCULATE_DERIVATIVES + CHECK_ACCURACY NAB_MIN 4 NREP 1 - CHECK_ACCURACY - CALCULATE_DERIVATIVES TEST_OVERLAP_ABA TEST_OVERLAP_ABB &BASIS - 1 - 2 0 1 7 2 1 - 11.478000339908 0.024916243200 -0.012512421400 0.024510918200 + 1 + 2 0 1 7 2 1 + 11.478000339908 0.024916243200 -0.012512421400 0.024510918200 3.700758562763 0.079825490000 -0.056449071100 0.058140794100 1.446884268432 0.128862675300 0.011242684700 0.444709498500 0.716814589696 0.379448894600 -0.418587548300 0.646207973100 0.247918564176 0.324552432600 0.590363216700 0.803385018200 0.066918004004 0.037148121400 0.438703133000 0.892971208700 0.021708243634 -0.001125195500 -0.059693171300 0.120101316500 - &END - &BASIS - 1 - 2 0 2 7 2 2 1 - 12.015954705512 -0.060190841200 0.065738617900 0.036543638800 -0.034210557400 0.014807054400 + &END BASIS + &BASIS + 1 + 2 0 2 7 2 2 1 + 12.015954705512 -0.060190841200 0.065738617900 0.036543638800 -0.034210557400 0.014807054400 5.108150287385 -0.129597923300 0.110885902200 0.120927648700 -0.120619770900 0.068186159300 2.048398039874 0.118175889400 -0.053732406400 0.251093670300 -0.213719464600 0.290576499200 0.832381575582 0.462964485000 -0.572670666200 0.352639910300 -0.473674858400 1.063344189500 0.352316246455 0.450353782600 0.186760006700 0.294708645200 0.484848376400 0.307656114200 0.142977330880 0.092715833600 0.387201458600 0.173039869300 0.717465919700 0.318346834400 0.046760918300 -0.000255945800 0.003825849600 0.009726110600 0.032498979400 -0.005771736600 - &END - &BASIS - 15 - 2 0 0 1 1 - 24.031909411024 1.0 - 2 0 0 1 1 - 16.167926705922 1.0 - 2 0 1 1 1 1 - 10.877281929506 1.0 1.0 - 2 0 1 1 1 1 + &END BASIS + &BASIS + 15 + 2 0 0 1 1 + 24.031909411024 1.0 + 2 0 0 1 1 + 16.167926705922 1.0 + 2 0 1 1 1 1 + 10.877281929506 1.0 1.0 + 2 0 1 1 1 1 7.317899463920 1.0 1.0 - 2 0 2 1 1 1 1 + 2 0 2 1 1 1 1 4.923256831173 1.0 1.0 1.0 - 2 0 3 1 1 1 1 1 + 2 0 3 1 1 1 1 1 3.312215198528 1.0 1.0 1.0 1.0 - 2 0 3 1 1 1 1 1 + 2 0 3 1 1 1 1 1 2.228356126354 1.0 1.0 1.0 1.0 - 2 0 4 1 1 1 1 1 1 + 2 0 4 1 1 1 1 1 1 1.499169204968 1.0 1.0 1.0 1.0 1.0 - 2 0 4 1 1 1 1 1 1 + 2 0 4 1 1 1 1 1 1 1.008594756710 1.0 1.0 1.0 1.0 1.0 - 2 0 4 1 1 1 1 1 1 + 2 0 4 1 1 1 1 1 1 0.678551413605 1.0 1.0 1.0 1.0 1.0 - 2 0 4 1 1 1 1 1 1 + 2 0 4 1 1 1 1 1 1 0.456508441910 1.0 1.0 1.0 1.0 1.0 - 2 0 4 1 1 1 1 1 1 + 2 0 4 1 1 1 1 1 1 0.307124785767 1.0 1.0 1.0 1.0 1.0 - 2 0 4 1 1 1 1 1 1 + 2 0 4 1 1 1 1 1 1 0.206624073890 1.0 1.0 1.0 1.0 1.0 - 2 0 4 1 1 1 1 1 1 + 2 0 4 1 1 1 1 1 1 0.139010297734 1.0 1.0 1.0 1.0 1.0 - 2 0 4 1 1 1 1 1 1 - 0.093521836600 1.0 1.0 1.0 1.0 1.0 - &END + 2 0 4 1 1 1 1 1 1 + 0.093521836600 1.0 1.0 1.0 1.0 1.0 + &END BASIS &END SHG_INTEGRALS_TEST &END TEST diff --git a/tests/MC/regtest/GEMC_NVT_box1.inp b/tests/MC/regtest/GEMC_NVT_box1.inp index b8cf065eca..f378c72521 100644 --- a/tests/MC/regtest/GEMC_NVT_box1.inp +++ b/tests/MC/regtest/GEMC_NVT_box1.inp @@ -1,17 +1,88 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_MC + RUN_TYPE MC +&END GLOBAL + +&MOTION + &MC + BOX2_FILE_NAME GEMC_NVT_box2.inp + ENSEMBLE GEMC_NVT + ETA 0.0 0.0 + IPRINT 24 + LBIAS yes + LSTOP no + NMOVES 1 + NSTEP 1 + PRESSURE 1.013 + RESTART no + RESTART_FILE_NAME mc_restart_1 + TEMPERATURE 298.0 + VIRIAL_TEMPS 300.0 + &AVBMC + AVBMC_ATOM 1 1 + AVBMC_RMAX 5.0 5.0 + AVBMC_RMIN 1.0 1.0 + PBIAS 0.5 0.5 + &END AVBMC + &MAX_DISPLACEMENTS + &BOX_DISPLACEMENTS + RMVOLUME 500.0 + &END BOX_DISPLACEMENTS + &MOL_DISPLACEMENTS + RMANGLE 3.0 5.0 + RMBOND 0.074 0.07 + RMDIHEDRAL 3.0 1.0 + RMROT 26.0 16.0 + RMTRANS 0.38 0.25 + &END MOL_DISPLACEMENTS + &END MAX_DISPLACEMENTS + &MOVE_PROBABILITIES + PMAVBMC 0.0 + PMHMC 0.0 + PMSWAP 0.0 + PMTRAION 0.0 + PMTRANS 0.5 + PMVOLUME 0.5 + &BOX_PROBABILITIES + PMHMC_BOX 1.0 + PMVOL_BOX 0.5 + &END BOX_PROBABILITIES + &MOL_PROBABILITIES + PMAVBMC_MOL 0.5 1.0 + PMROT_MOL 1.0 1.0 + PMSWAP_MOL 0.0 1.0 + PMTRAION_MOL 1.0 1.0 + PMTRANS_MOL 0.5 1.0 + &END MOL_PROBABILITIES + &END MOVE_PROBABILITIES + &MOVE_UPDATES + IUPTRANS 100 + IUPVOLUME 100 + &END MOVE_UPDATES + &END MC +&END MOTION + #CPQA INCLUDE GEMC_NVT_box2.inp #CPQA INCLUDE bias_template.inp #CPQA DEPENDS GEMC_NpT_box1.inp # this dependency rule is fake: the reason is that MC is the only module as of Today that writes # hard-coded output files, which are then read in the subsequent steps. Once modernized, these # dependencies for CPQA can be deleted. - &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &SPLINE - EMAX_SPLINE 1000000.0 - &END + &BEND + ATOMS H O H + K 0.05 + THETA0 1.82422 + &END BEND + &BOND + ATOMS O H + K 0.05 + R0 0.97572 + &END BOND &CHARGE ATOM Ar CHARGE 0.0 @@ -24,60 +95,53 @@ ATOM H CHARGE 0.4238 &END CHARGE - &BOND - ATOMS O H - K 0.05 - R0 0.97572 - &END BOND - &BEND - ATOMS H O H - K 0.05 - THETA0 1.82422 - &END BEND &NONBONDED &LENNARD-JONES - ATOMS Ar Ar + ATOMS Ar Ar EPSILON 60.0 - SIGMA 2.5 RCUT 5.0 + SIGMA 2.5 &END LENNARD-JONES &LENNARD-JONES - ATOMS Ar O + ATOMS Ar O EPSILON 70.0 + RCUT 5.0 SIGMA 2.8 - RCUT 5.0 &END LENNARD-JONES &LENNARD-JONES - ATOMS Ar H + ATOMS Ar H EPSILON 0.0 + RCUT 5.0 SIGMA 2.5 - RCUT 5.0 &END LENNARD-JONES &LENNARD-JONES - ATOMS O O + ATOMS O O EPSILON 78.19580 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &LENNARD-JONES - ATOMS O H + ATOMS O H EPSILON 0.0 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &LENNARD-JONES - ATOMS H H + ATOMS H H EPSILON 0.0 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &END NONBONDED + &SPLINE + EMAX_SPLINE 1000000.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .40 EWALD_ACCURACY 1.0E-2 + EWALD_TYPE ewald GMAX 11 &END EWALD &END POISSON @@ -87,109 +151,46 @@ ABC 13.5 13.5 13.5 &END CELL &COORD - O 11.667599837210 7.964352234664 0.059453614019 - H 10.873359634781 8.005423314626 0.665667823055 - H 11.364979095795 7.770411108906 -0.873716837951 - O 2.314161441602 5.011228167767 2.784706973673 - H 1.663128370368 5.686998340596 3.130381117447 - H 2.659721328394 5.306531429441 1.893985965664 - O 10.262864742466 5.548805003571 11.360725453725 - H 10.424041748648 4.666485986338 11.802918991113 - H 9.436479204754 5.494708086386 10.800225647804 - O 5.937092785694 12.752770338234 7.554822749656 - H 6.459679552548 12.731874699056 8.407152758147 - H 6.560379344025 12.890048310674 6.784973290144 - O 1.052476316752 3.192494253568 0.284763135867 - H 1.009686510209 3.892635795528 0.997483876183 - H 1.385134340137 3.601676794269 -0.564888471374 - O 11.621014134223 7.899470257763 6.835708666826 - H 10.723243819476 8.290315257093 7.038806299646 - H 12.107936378358 8.496446358905 6.198114886544 - O 3.255054397643 5.532098285916 13.500752220167 - H 3.169785700155 4.860242146843 12.764995074351 - H 3.889107504717 6.253294143532 13.221731148935 - Ar 1.43 3.54 6.24 - Ar 4.43 10.54 9.24 - Ar 11.43 3.54 6.24 - Ar 11.43 3.54 2.24 - Ar 2.43 5.54 6.24 - Ar 10.43 5.54 5.24 + O 11.667599837210 7.964352234664 0.059453614019 + H 10.873359634781 8.005423314626 0.665667823055 + H 11.364979095795 7.770411108906 -0.873716837951 + O 2.314161441602 5.011228167767 2.784706973673 + H 1.663128370368 5.686998340596 3.130381117447 + H 2.659721328394 5.306531429441 1.893985965664 + O 10.262864742466 5.548805003571 11.360725453725 + H 10.424041748648 4.666485986338 11.802918991113 + H 9.436479204754 5.494708086386 10.800225647804 + O 5.937092785694 12.752770338234 7.554822749656 + H 6.459679552548 12.731874699056 8.407152758147 + H 6.560379344025 12.890048310674 6.784973290144 + O 1.052476316752 3.192494253568 0.284763135867 + H 1.009686510209 3.892635795528 0.997483876183 + H 1.385134340137 3.601676794269 -0.564888471374 + O 11.621014134223 7.899470257763 6.835708666826 + H 10.723243819476 8.290315257093 7.038806299646 + H 12.107936378358 8.496446358905 6.198114886544 + O 3.255054397643 5.532098285916 13.500752220167 + H 3.169785700155 4.860242146843 12.764995074351 + H 3.889107504717 6.253294143532 13.221731148935 + Ar 1.43 3.54 6.24 + Ar 4.43 10.54 9.24 + Ar 11.43 3.54 6.24 + Ar 11.43 3.54 2.24 + Ar 2.43 5.54 6.24 + Ar 10.43 5.54 5.24 &END COORD &TOPOLOGY CONNECTIVITY MOL_SET &MOL_SET &MOLECULE - NMOL 7 CONN_FILE_NAME topology_fist_WAT.psf - &END + NMOL 7 + &END MOLECULE &MOLECULE - NMOL 6 CONN_FILE_NAME topology_fist_ARG.psf - &END - &END - &END + NMOL 6 + &END MOLECULE + &END MOL_SET + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_MC - RUN_TYPE MC - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MC - ENSEMBLE GEMC_NVT - TEMPERATURE 298.0 - IPRINT 24 - LBIAS yes - LSTOP no - NMOVES 1 - NSTEP 1 - PRESSURE 1.013 - RESTART no - BOX2_FILE_NAME GEMC_NVT_box2.inp - RESTART_FILE_NAME mc_restart_1 - ETA 0.0 0.0 - VIRIAL_TEMPS 300.0 - &MOVE_PROBABILITIES - PMSWAP 0.0 - PMTRAION 0.0 - PMTRANS 0.5 - PMVOLUME 0.5 - PMHMC 0.0 - PMAVBMC 0.0 - &MOL_PROBABILITIES - PMAVBMC_MOL 0.5 1.0 - PMSWAP_MOL 0.0 1.0 - PMTRAION_MOL 1.0 1.0 - PMTRANS_MOL 0.5 1.0 - PMROT_MOL 1.0 1.0 - &END MOL_PROBABILITIES - &BOX_PROBABILITIES - PMVOL_BOX 0.5 - PMHMC_BOX 1.0 - &END BOX_PROBABILITIES - &END MOVE_PROBABILITIES - &MOVE_UPDATES - IUPTRANS 100 - IUPVOLUME 100 - &END MOVE_UPDATES - &MAX_DISPLACEMENTS - &MOL_DISPLACEMENTS - RMDIHEDRAL 3.0 1.0 - RMANGLE 3.0 5.0 - RMBOND 0.074 0.07 - RMROT 26.0 16.0 - RMTRANS 0.38 0.25 - &END MOL_DISPLACEMENTS - &BOX_DISPLACEMENTS - RMVOLUME 500.0 - &END BOX_DISPLACEMENTS - &END MAX_DISPLACEMENTS - &AVBMC - AVBMC_ATOM 1 1 - AVBMC_RMIN 1.0 1.0 - AVBMC_RMAX 5.0 5.0 - PBIAS 0.5 0.5 - &END AVBMC - &END MC -&END MOTION diff --git a/tests/MC/regtest/GEMC_NVT_box2.inp b/tests/MC/regtest/GEMC_NVT_box2.inp index 3d29d2065b..11d575fb0b 100644 --- a/tests/MC/regtest/GEMC_NVT_box2.inp +++ b/tests/MC/regtest/GEMC_NVT_box2.inp @@ -1,11 +1,82 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_MC + RUN_TYPE MC +&END GLOBAL + +&MOTION + &MC + BOX2_FILE_NAME GEMC_NVT_box1.inp + ENSEMBLE GEMC_NVT + ETA 0.0 0.0 + IPRINT 10 + LBIAS yes + LSTOP no + NMOVES 1 + NSTEP 10 + PRESSURE 1.013 + RESTART no + RESTART_FILE_NAME mc_restart_2 + TEMPERATURE 298.0 + VIRIAL_TEMPS 300.0 + &AVBMC + AVBMC_ATOM 1 1 + AVBMC_RMAX 5.0 5.0 + AVBMC_RMIN 1.0 1.0 + PBIAS 0.5 0.5 + &END AVBMC + &MAX_DISPLACEMENTS + &BOX_DISPLACEMENTS + RMVOLUME 50.0 + &END BOX_DISPLACEMENTS + &MOL_DISPLACEMENTS + RMANGLE 3.0 5.0 + RMBOND 0.074 0.07 + RMDIHEDRAL 3.0 1.0 + RMROT 26.0 16.0 + RMTRANS 0.38 0.25 + &END MOL_DISPLACEMENTS + &END MAX_DISPLACEMENTS + &MOVE_PROBABILITIES + PMAVBMC 0.0 + PMHMC 0.0 + PMSWAP 0.0 + PMTRAION 1.0 + PMTRANS 0.0 + PMVOLUME 0.5 + &BOX_PROBABILITIES + PMHMC_BOX 1.0 + PMVOL_BOX 1.0 + &END BOX_PROBABILITIES + &MOL_PROBABILITIES + PMAVBMC_MOL 0.0 0.0 + PMROT_MOL 0.5 1.0 + PMSWAP_MOL 0.5 1.0 + PMTRAION_MOL 1.0 1.0 + PMTRANS_MOL 0.5 1.0 + &END MOL_PROBABILITIES + &END MOVE_PROBABILITIES + &MOVE_UPDATES + IUPTRANS 6400000 + IUPVOLUME 3200000 + &END MOVE_UPDATES + &END MC +&END MOTION &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &SPLINE - EMAX_SPLINE 1000000.0 - &END + &BEND + ATOMS H O H + K 0.05 + THETA0 1.82422 + &END BEND + &BOND + ATOMS O H + K 0.05 + R0 0.97572 + &END BOND &CHARGE ATOM Ar CHARGE 0.0 @@ -18,60 +89,53 @@ ATOM H CHARGE 0.4238 &END CHARGE - &BOND - ATOMS O H - K 0.05 - R0 0.97572 - &END BOND - &BEND - ATOMS H O H - K 0.05 - THETA0 1.82422 - &END BEND &NONBONDED &LENNARD-JONES - ATOMS Ar Ar + ATOMS Ar Ar EPSILON 60.0 - SIGMA 2.5 RCUT 5.0 + SIGMA 2.5 &END LENNARD-JONES &LENNARD-JONES - ATOMS Ar O + ATOMS Ar O EPSILON 70.0 + RCUT 5.0 SIGMA 2.8 - RCUT 5.0 &END LENNARD-JONES &LENNARD-JONES - ATOMS Ar H + ATOMS Ar H EPSILON 0.0 + RCUT 5.0 SIGMA 2.5 - RCUT 5.0 &END LENNARD-JONES &LENNARD-JONES - ATOMS O O + ATOMS O O EPSILON 78.19580 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &LENNARD-JONES - ATOMS O H + ATOMS O H EPSILON 0.0 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &LENNARD-JONES - ATOMS H H + ATOMS H H EPSILON 0.0 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &END NONBONDED + &SPLINE + EMAX_SPLINE 1000000.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .40 EWALD_ACCURACY 1.0E-2 + EWALD_TYPE ewald GMAX 11 &END EWALD &END POISSON @@ -81,105 +145,42 @@ ABC 13.5 13.5 13.5 &END CELL &COORD - O 11.667599837210 7.964352234664 0.059453614019 - H 10.873359634781 8.005423314626 0.665667823055 - H 11.364979095795 7.770411108906 -0.873716837951 - O 2.314161441602 5.011228167767 2.784706973673 - H 1.663128370368 5.686998340596 3.130381117447 - H 2.659721328394 5.306531429441 1.893985965664 - O 10.262864742466 5.548805003571 11.360725453725 - H 10.424041748648 4.666485986338 11.802918991113 - H 9.436479204754 5.494708086386 10.800225647804 - O 5.937092785694 12.752770338234 7.554822749656 - H 6.459679552548 12.731874699056 8.407152758147 - H 6.560379344025 12.890048310674 6.784973290144 - O 1.052476316752 3.192494253568 0.284763135867 - H 1.009686510209 3.892635795528 0.997483876183 - H 1.385134340137 3.601676794269 -0.564888471374 - O 11.621014134223 7.899470257763 6.835708666826 - H 10.723243819476 8.290315257093 7.038806299646 - H 12.107936378358 8.496446358905 6.198114886544 - Ar 1.43 3.54 6.24 - Ar 4.43 10.54 9.24 - Ar 11.43 3.54 6.24 - Ar 11.43 3.54 2.24 - Ar 2.43 5.54 6.24 + O 11.667599837210 7.964352234664 0.059453614019 + H 10.873359634781 8.005423314626 0.665667823055 + H 11.364979095795 7.770411108906 -0.873716837951 + O 2.314161441602 5.011228167767 2.784706973673 + H 1.663128370368 5.686998340596 3.130381117447 + H 2.659721328394 5.306531429441 1.893985965664 + O 10.262864742466 5.548805003571 11.360725453725 + H 10.424041748648 4.666485986338 11.802918991113 + H 9.436479204754 5.494708086386 10.800225647804 + O 5.937092785694 12.752770338234 7.554822749656 + H 6.459679552548 12.731874699056 8.407152758147 + H 6.560379344025 12.890048310674 6.784973290144 + O 1.052476316752 3.192494253568 0.284763135867 + H 1.009686510209 3.892635795528 0.997483876183 + H 1.385134340137 3.601676794269 -0.564888471374 + O 11.621014134223 7.899470257763 6.835708666826 + H 10.723243819476 8.290315257093 7.038806299646 + H 12.107936378358 8.496446358905 6.198114886544 + Ar 1.43 3.54 6.24 + Ar 4.43 10.54 9.24 + Ar 11.43 3.54 6.24 + Ar 11.43 3.54 2.24 + Ar 2.43 5.54 6.24 &END COORD &TOPOLOGY CONNECTIVITY MOL_SET &MOL_SET &MOLECULE - NMOL 6 CONN_FILE_NAME topology_fist_WAT.psf - &END + NMOL 6 + &END MOLECULE &MOLECULE - NMOL 5 CONN_FILE_NAME topology_fist_ARG.psf - &END - &END - &END + NMOL 5 + &END MOLECULE + &END MOL_SET + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_MC - RUN_TYPE MC - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MC - ENSEMBLE GEMC_NVT - TEMPERATURE 298.0 - IPRINT 10 - LBIAS yes - LSTOP no - NMOVES 1 - NSTEP 10 - PRESSURE 1.013 - RESTART no - BOX2_FILE_NAME GEMC_NVT_box1.inp - RESTART_FILE_NAME mc_restart_2 - ETA 0.0 0.0 - VIRIAL_TEMPS 300.0 - &MOVE_PROBABILITIES - PMSWAP 0.0 - PMTRAION 1.0 - PMTRANS 0.0 - PMVOLUME 0.5 - PMHMC 0.0 - PMAVBMC 0.0 - &MOL_PROBABILITIES - PMAVBMC_MOL 0.0 0.0 - PMSWAP_MOL 0.5 1.0 - PMTRAION_MOL 1.0 1.0 - PMTRANS_MOL 0.5 1.0 - PMROT_MOL 0.5 1.0 - &END MOL_PROBABILITIES - &BOX_PROBABILITIES - PMVOL_BOX 1.0 - PMHMC_BOX 1.0 - &END BOX_PROBABILITIES - &END MOVE_PROBABILITIES - &MOVE_UPDATES - IUPTRANS 6400000 - IUPVOLUME 3200000 - &END MOVE_UPDATES - &MAX_DISPLACEMENTS - &MOL_DISPLACEMENTS - RMDIHEDRAL 3.0 1.0 - RMANGLE 3.0 5.0 - RMBOND 0.074 0.07 - RMROT 26.0 16.0 - RMTRANS 0.38 0.25 - &END MOL_DISPLACEMENTS - &BOX_DISPLACEMENTS - RMVOLUME 50.0 - &END BOX_DISPLACEMENTS - &END MAX_DISPLACEMENTS - &AVBMC - AVBMC_ATOM 1 1 - AVBMC_RMIN 1.0 1.0 - AVBMC_RMAX 5.0 5.0 - PBIAS 0.5 0.5 - &END AVBMC - &END MC -&END MOTION diff --git a/tests/MC/regtest/GEMC_NpT_box1.inp b/tests/MC/regtest/GEMC_NpT_box1.inp index cf4b674beb..25e4e4bb64 100644 --- a/tests/MC/regtest/GEMC_NpT_box1.inp +++ b/tests/MC/regtest/GEMC_NpT_box1.inp @@ -1,17 +1,88 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_MC + RUN_TYPE MC +&END GLOBAL + +&MOTION + &MC + BOX2_FILE_NAME GEMC_NpT_box2.inp + ENSEMBLE GEMC_NPT + ETA 0.0 0.0 + IPRINT 24 + LBIAS yes + LSTOP no + NMOVES 1 + NSTEP 1 + PRESSURE 1.013 + RESTART no + RESTART_FILE_NAME mc_restart_1 + TEMPERATURE 298.0 + VIRIAL_TEMPS 300.0 + &AVBMC + AVBMC_ATOM 1 1 + AVBMC_RMAX 5.0 5.0 + AVBMC_RMIN 1.0 1.0 + PBIAS 0.5 0.5 + &END AVBMC + &MAX_DISPLACEMENTS + &BOX_DISPLACEMENTS + RMVOLUME 500.0 + &END BOX_DISPLACEMENTS + &MOL_DISPLACEMENTS + RMANGLE 3.0 5.0 + RMBOND 0.074 0.07 + RMDIHEDRAL 3.0 1.0 + RMROT 26.0 16.0 + RMTRANS 0.38 0.25 + &END MOL_DISPLACEMENTS + &END MAX_DISPLACEMENTS + &MOVE_PROBABILITIES + PMAVBMC 0.0 + PMHMC 0.0 + PMSWAP 0.0 + PMTRAION 0.0 + PMTRANS 0.5 + PMVOLUME 0.5 + &BOX_PROBABILITIES + PMHMC_BOX 1.0 + PMVOL_BOX 0.5 + &END BOX_PROBABILITIES + &MOL_PROBABILITIES + PMAVBMC_MOL 0.5 1.0 + PMROT_MOL 1.0 1.0 + PMSWAP_MOL 0.5 1.0 + PMTRAION_MOL 1.0 1.0 + PMTRANS_MOL 0.5 1.0 + &END MOL_PROBABILITIES + &END MOVE_PROBABILITIES + &MOVE_UPDATES + IUPTRANS 100 + IUPVOLUME 100 + &END MOVE_UPDATES + &END MC +&END MOTION + #CPQA INCLUDE GEMC_NpT_box2.inp #CPQA INCLUDE bias_template.inp #CPQA DEPENDS MC_QS.inp # this dependency rule is fake: the reason is that MC is the only module as of Today that writes # hard-coded output files, which are then read in the subsequent steps. Once modernized, these # dependencies for CPQA can be deleted. - &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &SPLINE - EMAX_SPLINE 1000000.0 - &END + &BEND + ATOMS H O H + K 0.05 + THETA0 1.82422 + &END BEND + &BOND + ATOMS O H + K 0.05 + R0 0.97572 + &END BOND &CHARGE ATOM Ar CHARGE 0.0 @@ -24,60 +95,53 @@ ATOM H CHARGE 0.4238 &END CHARGE - &BOND - ATOMS O H - K 0.05 - R0 0.97572 - &END BOND - &BEND - ATOMS H O H - K 0.05 - THETA0 1.82422 - &END BEND &NONBONDED &LENNARD-JONES - ATOMS Ar Ar + ATOMS Ar Ar EPSILON 60.0 - SIGMA 2.5 RCUT 5.0 + SIGMA 2.5 &END LENNARD-JONES &LENNARD-JONES - ATOMS Ar O + ATOMS Ar O EPSILON 70.0 + RCUT 5.0 SIGMA 2.8 - RCUT 5.0 &END LENNARD-JONES &LENNARD-JONES - ATOMS Ar H + ATOMS Ar H EPSILON 0.0 + RCUT 5.0 SIGMA 2.5 - RCUT 5.0 &END LENNARD-JONES &LENNARD-JONES - ATOMS O O + ATOMS O O EPSILON 78.19580 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &LENNARD-JONES - ATOMS O H + ATOMS O H EPSILON 0.0 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &LENNARD-JONES - ATOMS H H + ATOMS H H EPSILON 0.0 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &END NONBONDED + &SPLINE + EMAX_SPLINE 1000000.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .40 EWALD_ACCURACY 1.0E-2 + EWALD_TYPE ewald GMAX 11 &END EWALD &END POISSON @@ -87,109 +151,46 @@ ABC 13.5 13.5 13.5 &END CELL &COORD - O 11.667599837210 7.964352234664 0.059453614019 - H 10.873359634781 8.005423314626 0.665667823055 - H 11.364979095795 7.770411108906 -0.873716837951 - O 2.314161441602 5.011228167767 2.784706973673 - H 1.663128370368 5.686998340596 3.130381117447 - H 2.659721328394 5.306531429441 1.893985965664 - O 10.262864742466 5.548805003571 11.360725453725 - H 10.424041748648 4.666485986338 11.802918991113 - H 9.436479204754 5.494708086386 10.800225647804 - O 5.937092785694 12.752770338234 7.554822749656 - H 6.459679552548 12.731874699056 8.407152758147 - H 6.560379344025 12.890048310674 6.784973290144 - O 1.052476316752 3.192494253568 0.284763135867 - H 1.009686510209 3.892635795528 0.997483876183 - H 1.385134340137 3.601676794269 -0.564888471374 - O 11.621014134223 7.899470257763 6.835708666826 - H 10.723243819476 8.290315257093 7.038806299646 - H 12.107936378358 8.496446358905 6.198114886544 - O 3.255054397643 5.532098285916 13.500752220167 - H 3.169785700155 4.860242146843 12.764995074351 - H 3.889107504717 6.253294143532 13.221731148935 - Ar 1.43 3.54 6.24 - Ar 4.43 10.54 9.24 - Ar 11.43 3.54 6.24 - Ar 11.43 3.54 2.24 - Ar 2.43 5.54 6.24 - Ar 10.43 5.54 5.24 + O 11.667599837210 7.964352234664 0.059453614019 + H 10.873359634781 8.005423314626 0.665667823055 + H 11.364979095795 7.770411108906 -0.873716837951 + O 2.314161441602 5.011228167767 2.784706973673 + H 1.663128370368 5.686998340596 3.130381117447 + H 2.659721328394 5.306531429441 1.893985965664 + O 10.262864742466 5.548805003571 11.360725453725 + H 10.424041748648 4.666485986338 11.802918991113 + H 9.436479204754 5.494708086386 10.800225647804 + O 5.937092785694 12.752770338234 7.554822749656 + H 6.459679552548 12.731874699056 8.407152758147 + H 6.560379344025 12.890048310674 6.784973290144 + O 1.052476316752 3.192494253568 0.284763135867 + H 1.009686510209 3.892635795528 0.997483876183 + H 1.385134340137 3.601676794269 -0.564888471374 + O 11.621014134223 7.899470257763 6.835708666826 + H 10.723243819476 8.290315257093 7.038806299646 + H 12.107936378358 8.496446358905 6.198114886544 + O 3.255054397643 5.532098285916 13.500752220167 + H 3.169785700155 4.860242146843 12.764995074351 + H 3.889107504717 6.253294143532 13.221731148935 + Ar 1.43 3.54 6.24 + Ar 4.43 10.54 9.24 + Ar 11.43 3.54 6.24 + Ar 11.43 3.54 2.24 + Ar 2.43 5.54 6.24 + Ar 10.43 5.54 5.24 &END COORD &TOPOLOGY CONNECTIVITY MOL_SET &MOL_SET &MOLECULE - NMOL 7 CONN_FILE_NAME topology_fist_WAT.psf - &END + NMOL 7 + &END MOLECULE &MOLECULE - NMOL 6 CONN_FILE_NAME topology_fist_ARG.psf - &END - &END - &END + NMOL 6 + &END MOLECULE + &END MOL_SET + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_MC - RUN_TYPE MC - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MC - ENSEMBLE GEMC_NPT - TEMPERATURE 298.0 - IPRINT 24 - LBIAS yes - LSTOP no - NMOVES 1 - NSTEP 1 - PRESSURE 1.013 - RESTART no - BOX2_FILE_NAME GEMC_NpT_box2.inp - RESTART_FILE_NAME mc_restart_1 - ETA 0.0 0.0 - VIRIAL_TEMPS 300.0 - &MOVE_PROBABILITIES - PMSWAP 0.0 - PMTRAION 0.0 - PMTRANS 0.5 - PMVOLUME 0.5 - PMHMC 0.0 - PMAVBMC 0.0 - &MOL_PROBABILITIES - PMAVBMC_MOL 0.5 1.0 - PMSWAP_MOL 0.5 1.0 - PMTRAION_MOL 1.0 1.0 - PMTRANS_MOL 0.5 1.0 - PMROT_MOL 1.0 1.0 - &END MOL_PROBABILITIES - &BOX_PROBABILITIES - PMVOL_BOX 0.5 - PMHMC_BOX 1.0 - &END BOX_PROBABILITIES - &END MOVE_PROBABILITIES - &MOVE_UPDATES - IUPTRANS 100 - IUPVOLUME 100 - &END MOVE_UPDATES - &MAX_DISPLACEMENTS - &MOL_DISPLACEMENTS - RMDIHEDRAL 3.0 1.0 - RMANGLE 3.0 5.0 - RMBOND 0.074 0.07 - RMROT 26.0 16.0 - RMTRANS 0.38 0.25 - &END MOL_DISPLACEMENTS - &BOX_DISPLACEMENTS - RMVOLUME 500.0 - &END BOX_DISPLACEMENTS - &END MAX_DISPLACEMENTS - &AVBMC - AVBMC_ATOM 1 1 - AVBMC_RMIN 1.0 1.0 - AVBMC_RMAX 5.0 5.0 - PBIAS 0.5 0.5 - &END AVBMC - &END MC -&END MOTION diff --git a/tests/MC/regtest/GEMC_NpT_box2.inp b/tests/MC/regtest/GEMC_NpT_box2.inp index 84cf22f492..e8f45c3502 100644 --- a/tests/MC/regtest/GEMC_NpT_box2.inp +++ b/tests/MC/regtest/GEMC_NpT_box2.inp @@ -1,11 +1,82 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_MC + RUN_TYPE MC +&END GLOBAL + +&MOTION + &MC + BOX2_FILE_NAME GEMC_NpT_box1.inp + ENSEMBLE GEMC_NPT + ETA 0.0 0.0 + IPRINT 24 + LBIAS yes + LSTOP no + NMOVES 1 + NSTEP 10 + PRESSURE 1.013 + RESTART no + RESTART_FILE_NAME mc_restart_2 + TEMPERATURE 298.0 + VIRIAL_TEMPS 300.0 + &AVBMC + AVBMC_ATOM 1 1 + AVBMC_RMAX 5.0 5.0 + AVBMC_RMIN 1.0 1.0 + PBIAS 0.5 0.5 + &END AVBMC + &MAX_DISPLACEMENTS + &BOX_DISPLACEMENTS + RMVOLUME 50.0 + &END BOX_DISPLACEMENTS + &MOL_DISPLACEMENTS + RMANGLE 3.0 5.0 + RMBOND 0.074 0.07 + RMDIHEDRAL 3.0 1.0 + RMROT 26.0 16.0 + RMTRANS 0.38 0.25 + &END MOL_DISPLACEMENTS + &END MAX_DISPLACEMENTS + &MOVE_PROBABILITIES + PMAVBMC 0.0 + PMHMC 0.0 + PMSWAP 0.0 + PMTRAION 1.0 + PMTRANS 0.0 + PMVOLUME 0.5 + &BOX_PROBABILITIES + PMHMC_BOX 1.0 + PMVOL_BOX 1.0 + &END BOX_PROBABILITIES + &MOL_PROBABILITIES + PMAVBMC_MOL 0.5 1.0 + PMROT_MOL 0.5 1.0 + PMSWAP_MOL 0.5 1.0 + PMTRAION_MOL 1.0 1.0 + PMTRANS_MOL 0.5 1.0 + &END MOL_PROBABILITIES + &END MOVE_PROBABILITIES + &MOVE_UPDATES + IUPTRANS 100 + IUPVOLUME 100 + &END MOVE_UPDATES + &END MC +&END MOTION &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &SPLINE - EMAX_SPLINE 1000000.0 - &END + &BEND + ATOMS H O H + K 0.05 + THETA0 1.82422 + &END BEND + &BOND + ATOMS O H + K 0.05 + R0 0.97572 + &END BOND &CHARGE ATOM Ar CHARGE 0.0 @@ -18,60 +89,53 @@ ATOM H CHARGE 0.4238 &END CHARGE - &BOND - ATOMS O H - K 0.05 - R0 0.97572 - &END BOND - &BEND - ATOMS H O H - K 0.05 - THETA0 1.82422 - &END BEND &NONBONDED &LENNARD-JONES - ATOMS Ar Ar + ATOMS Ar Ar EPSILON 60.0 - SIGMA 2.5 RCUT 5.0 + SIGMA 2.5 &END LENNARD-JONES &LENNARD-JONES - ATOMS Ar O + ATOMS Ar O EPSILON 70.0 + RCUT 5.0 SIGMA 2.8 - RCUT 5.0 &END LENNARD-JONES &LENNARD-JONES - ATOMS Ar H + ATOMS Ar H EPSILON 0.0 + RCUT 5.0 SIGMA 2.5 - RCUT 5.0 &END LENNARD-JONES &LENNARD-JONES - ATOMS O O + ATOMS O O EPSILON 78.19580 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &LENNARD-JONES - ATOMS O H + ATOMS O H EPSILON 0.0 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &LENNARD-JONES - ATOMS H H + ATOMS H H EPSILON 0.0 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &END NONBONDED + &SPLINE + EMAX_SPLINE 1000000.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .40 EWALD_ACCURACY 1.0E-2 + EWALD_TYPE ewald GMAX 11 &END EWALD &END POISSON @@ -81,105 +145,42 @@ ABC 13.5 13.5 13.5 &END CELL &COORD - O 11.667599837210 7.964352234664 0.059453614019 - H 10.873359634781 8.005423314626 0.665667823055 - H 11.364979095795 7.770411108906 -0.873716837951 - O 2.314161441602 5.011228167767 2.784706973673 - H 1.663128370368 5.686998340596 3.130381117447 - H 2.659721328394 5.306531429441 1.893985965664 - O 10.262864742466 5.548805003571 11.360725453725 - H 10.424041748648 4.666485986338 11.802918991113 - H 9.436479204754 5.494708086386 10.800225647804 - O 5.937092785694 12.752770338234 7.554822749656 - H 6.459679552548 12.731874699056 8.407152758147 - H 6.560379344025 12.890048310674 6.784973290144 - O 1.052476316752 3.192494253568 0.284763135867 - H 1.009686510209 3.892635795528 0.997483876183 - H 1.385134340137 3.601676794269 -0.564888471374 - O 11.621014134223 7.899470257763 6.835708666826 - H 10.723243819476 8.290315257093 7.038806299646 - H 12.107936378358 8.496446358905 6.198114886544 - Ar 1.43 3.54 6.24 - Ar 4.43 10.54 9.24 - Ar 11.43 3.54 6.24 - Ar 11.43 3.54 2.24 - Ar 2.43 5.54 6.24 + O 11.667599837210 7.964352234664 0.059453614019 + H 10.873359634781 8.005423314626 0.665667823055 + H 11.364979095795 7.770411108906 -0.873716837951 + O 2.314161441602 5.011228167767 2.784706973673 + H 1.663128370368 5.686998340596 3.130381117447 + H 2.659721328394 5.306531429441 1.893985965664 + O 10.262864742466 5.548805003571 11.360725453725 + H 10.424041748648 4.666485986338 11.802918991113 + H 9.436479204754 5.494708086386 10.800225647804 + O 5.937092785694 12.752770338234 7.554822749656 + H 6.459679552548 12.731874699056 8.407152758147 + H 6.560379344025 12.890048310674 6.784973290144 + O 1.052476316752 3.192494253568 0.284763135867 + H 1.009686510209 3.892635795528 0.997483876183 + H 1.385134340137 3.601676794269 -0.564888471374 + O 11.621014134223 7.899470257763 6.835708666826 + H 10.723243819476 8.290315257093 7.038806299646 + H 12.107936378358 8.496446358905 6.198114886544 + Ar 1.43 3.54 6.24 + Ar 4.43 10.54 9.24 + Ar 11.43 3.54 6.24 + Ar 11.43 3.54 2.24 + Ar 2.43 5.54 6.24 &END COORD &TOPOLOGY CONNECTIVITY MOL_SET &MOL_SET &MOLECULE - NMOL 6 CONN_FILE_NAME topology_fist_WAT.psf - &END + NMOL 6 + &END MOLECULE &MOLECULE - NMOL 5 CONN_FILE_NAME topology_fist_ARG.psf - &END - &END - &END + NMOL 5 + &END MOLECULE + &END MOL_SET + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_MC - RUN_TYPE MC - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MC - ENSEMBLE GEMC_NPT - TEMPERATURE 298.0 - IPRINT 24 - LBIAS yes - LSTOP no - NMOVES 1 - NSTEP 10 - PRESSURE 1.013 - RESTART no - BOX2_FILE_NAME GEMC_NpT_box1.inp - RESTART_FILE_NAME mc_restart_2 - ETA 0.0 0.0 - VIRIAL_TEMPS 300.0 - &MOVE_PROBABILITIES - PMSWAP 0.0 - PMTRAION 1.0 - PMTRANS 0.0 - PMVOLUME 0.5 - PMHMC 0.0 - PMAVBMC 0.0 - &MOL_PROBABILITIES - PMAVBMC_MOL 0.5 1.0 - PMSWAP_MOL 0.5 1.0 - PMTRAION_MOL 1.0 1.0 - PMTRANS_MOL 0.5 1.0 - PMROT_MOL 0.5 1.0 - &END MOL_PROBABILITIES - &BOX_PROBABILITIES - PMVOL_BOX 1.0 - PMHMC_BOX 1.0 - &END BOX_PROBABILITIES - &END MOVE_PROBABILITIES - &MOVE_UPDATES - IUPTRANS 100 - IUPVOLUME 100 - &END MOVE_UPDATES - &MAX_DISPLACEMENTS - &MOL_DISPLACEMENTS - RMDIHEDRAL 3.0 1.0 - RMANGLE 3.0 5.0 - RMBOND 0.074 0.07 - RMROT 26.0 16.0 - RMTRANS 0.38 0.25 - &END MOL_DISPLACEMENTS - &BOX_DISPLACEMENTS - RMVOLUME 50.0 - &END BOX_DISPLACEMENTS - &END MAX_DISPLACEMENTS - &AVBMC - AVBMC_ATOM 1 1 - AVBMC_RMIN 1.0 1.0 - AVBMC_RMAX 5.0 5.0 - PBIAS 0.5 0.5 - &END AVBMC - &END MC -&END MOTION diff --git a/tests/MC/regtest/GEMC_swap_box1.inp b/tests/MC/regtest/GEMC_swap_box1.inp index c57d288694..b39a731305 100644 --- a/tests/MC/regtest/GEMC_swap_box1.inp +++ b/tests/MC/regtest/GEMC_swap_box1.inp @@ -1,17 +1,89 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_MC + RUN_TYPE MC +&END GLOBAL + +&MOTION + &MC + BOX2_FILE_NAME GEMC_NVT_box2.inp + ENSEMBLE GEMC_NVT + ETA 0.0 0.0 + IPRINT 24 + LBIAS yes + LSTOP no + NMOVES 1 + NSTEP 1 + NSWAPMOVES 4 + PRESSURE 1.013 + RESTART no + RESTART_FILE_NAME mc_restart_1 + TEMPERATURE 298.0 + VIRIAL_TEMPS 300.0 + &AVBMC + AVBMC_ATOM 1 1 + AVBMC_RMAX 5.0 5.0 + AVBMC_RMIN 1.0 1.0 + PBIAS 0.5 0.5 + &END AVBMC + &MAX_DISPLACEMENTS + &BOX_DISPLACEMENTS + RMVOLUME 500.0 + &END BOX_DISPLACEMENTS + &MOL_DISPLACEMENTS + RMANGLE 3.0 5.0 + RMBOND 0.074 0.07 + RMDIHEDRAL 3.0 1.0 + RMROT 26.0 16.0 + RMTRANS 0.38 0.25 + &END MOL_DISPLACEMENTS + &END MAX_DISPLACEMENTS + &MOVE_PROBABILITIES + PMAVBMC 0.0 + PMHMC 0.0 + PMSWAP 0.5 + PMTRAION 0.0 + PMTRANS 0.5 + PMVOLUME 0.0 + &BOX_PROBABILITIES + PMHMC_BOX 1.0 + PMVOL_BOX 0.5 + &END BOX_PROBABILITIES + &MOL_PROBABILITIES + PMAVBMC_MOL 0.5 1.0 + PMROT_MOL 1.0 1.0 + PMSWAP_MOL 0.5 1.0 + PMTRAION_MOL 1.0 1.0 + PMTRANS_MOL 0.5 1.0 + &END MOL_PROBABILITIES + &END MOVE_PROBABILITIES + &MOVE_UPDATES + IUPTRANS 100 + IUPVOLUME 100 + &END MOVE_UPDATES + &END MC +&END MOTION + #CPQA INCLUDE GEMC_NVT_box2.inp #CPQA INCLUDE bias_template.inp #CPQA DEPENDS GEMC_NVT_box1.inp # this dependency rule is fake: the reason is that MC is the only module as of Today that writes # hard-coded output files, which are then read in the subsequent steps. Once modernized, these # dependencies for CPQA can be deleted. - &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &SPLINE - EMAX_SPLINE 1000000.0 - &END + &BEND + ATOMS H O H + K 0.05 + THETA0 1.82422 + &END BEND + &BOND + ATOMS O H + K 0.05 + R0 0.97572 + &END BOND &CHARGE ATOM Ar CHARGE 0.0 @@ -24,60 +96,53 @@ ATOM H CHARGE 0.4238 &END CHARGE - &BOND - ATOMS O H - K 0.05 - R0 0.97572 - &END BOND - &BEND - ATOMS H O H - K 0.05 - THETA0 1.82422 - &END BEND &NONBONDED &LENNARD-JONES - ATOMS Ar Ar + ATOMS Ar Ar EPSILON 60.0 - SIGMA 2.5 RCUT 5.0 + SIGMA 2.5 &END LENNARD-JONES &LENNARD-JONES - ATOMS Ar O + ATOMS Ar O EPSILON 70.0 + RCUT 5.0 SIGMA 2.8 - RCUT 5.0 &END LENNARD-JONES &LENNARD-JONES - ATOMS Ar H + ATOMS Ar H EPSILON 0.0 + RCUT 5.0 SIGMA 2.5 - RCUT 5.0 &END LENNARD-JONES &LENNARD-JONES - ATOMS O O + ATOMS O O EPSILON 78.19580 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &LENNARD-JONES - ATOMS O H + ATOMS O H EPSILON 0.0 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &LENNARD-JONES - ATOMS H H + ATOMS H H EPSILON 0.0 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &END NONBONDED + &SPLINE + EMAX_SPLINE 1000000.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .40 EWALD_ACCURACY 1.0E-2 + EWALD_TYPE ewald GMAX 11 &END EWALD &END POISSON @@ -87,110 +152,46 @@ ABC 13.5 13.5 13.5 &END CELL &COORD - O 11.667599837210 7.964352234664 0.059453614019 - H 10.873359634781 8.005423314626 0.665667823055 - H 11.364979095795 7.770411108906 -0.873716837951 - O 2.314161441602 5.011228167767 2.784706973673 - H 1.663128370368 5.686998340596 3.130381117447 - H 2.659721328394 5.306531429441 1.893985965664 - O 10.262864742466 5.548805003571 11.360725453725 - H 10.424041748648 4.666485986338 11.802918991113 - H 9.436479204754 5.494708086386 10.800225647804 - O 5.937092785694 12.752770338234 7.554822749656 - H 6.459679552548 12.731874699056 8.407152758147 - H 6.560379344025 12.890048310674 6.784973290144 - O 1.052476316752 3.192494253568 0.284763135867 - H 1.009686510209 3.892635795528 0.997483876183 - H 1.385134340137 3.601676794269 -0.564888471374 - O 11.621014134223 7.899470257763 6.835708666826 - H 10.723243819476 8.290315257093 7.038806299646 - H 12.107936378358 8.496446358905 6.198114886544 - O 3.255054397643 5.532098285916 13.500752220167 - H 3.169785700155 4.860242146843 12.764995074351 - H 3.889107504717 6.253294143532 13.221731148935 - Ar 1.43 3.54 6.24 - Ar 4.43 10.54 9.24 - Ar 11.43 3.54 6.24 - Ar 11.43 3.54 2.24 - Ar 2.43 5.54 6.24 - Ar 10.43 5.54 5.24 + O 11.667599837210 7.964352234664 0.059453614019 + H 10.873359634781 8.005423314626 0.665667823055 + H 11.364979095795 7.770411108906 -0.873716837951 + O 2.314161441602 5.011228167767 2.784706973673 + H 1.663128370368 5.686998340596 3.130381117447 + H 2.659721328394 5.306531429441 1.893985965664 + O 10.262864742466 5.548805003571 11.360725453725 + H 10.424041748648 4.666485986338 11.802918991113 + H 9.436479204754 5.494708086386 10.800225647804 + O 5.937092785694 12.752770338234 7.554822749656 + H 6.459679552548 12.731874699056 8.407152758147 + H 6.560379344025 12.890048310674 6.784973290144 + O 1.052476316752 3.192494253568 0.284763135867 + H 1.009686510209 3.892635795528 0.997483876183 + H 1.385134340137 3.601676794269 -0.564888471374 + O 11.621014134223 7.899470257763 6.835708666826 + H 10.723243819476 8.290315257093 7.038806299646 + H 12.107936378358 8.496446358905 6.198114886544 + O 3.255054397643 5.532098285916 13.500752220167 + H 3.169785700155 4.860242146843 12.764995074351 + H 3.889107504717 6.253294143532 13.221731148935 + Ar 1.43 3.54 6.24 + Ar 4.43 10.54 9.24 + Ar 11.43 3.54 6.24 + Ar 11.43 3.54 2.24 + Ar 2.43 5.54 6.24 + Ar 10.43 5.54 5.24 &END COORD &TOPOLOGY CONNECTIVITY MOL_SET &MOL_SET &MOLECULE - NMOL 7 CONN_FILE_NAME topology_fist_WAT.psf - &END + NMOL 7 + &END MOLECULE &MOLECULE - NMOL 6 CONN_FILE_NAME topology_fist_ARG.psf - &END - &END - &END + NMOL 6 + &END MOLECULE + &END MOL_SET + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_MC - RUN_TYPE MC - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MC - ENSEMBLE GEMC_NVT - TEMPERATURE 298.0 - IPRINT 24 - LBIAS yes - LSTOP no - NMOVES 1 - NSWAPMOVES 4 - NSTEP 1 - PRESSURE 1.013 - RESTART no - BOX2_FILE_NAME GEMC_NVT_box2.inp - RESTART_FILE_NAME mc_restart_1 - ETA 0.0 0.0 - VIRIAL_TEMPS 300.0 - &MOVE_PROBABILITIES - PMSWAP 0.5 - PMTRAION 0.0 - PMTRANS 0.5 - PMVOLUME 0.0 - PMHMC 0.0 - PMAVBMC 0.0 - &MOL_PROBABILITIES - PMAVBMC_MOL 0.5 1.0 - PMSWAP_MOL 0.5 1.0 - PMTRAION_MOL 1.0 1.0 - PMTRANS_MOL 0.5 1.0 - PMROT_MOL 1.0 1.0 - &END MOL_PROBABILITIES - &BOX_PROBABILITIES - PMVOL_BOX 0.5 - PMHMC_BOX 1.0 - &END BOX_PROBABILITIES - &END MOVE_PROBABILITIES - &MOVE_UPDATES - IUPTRANS 100 - IUPVOLUME 100 - &END MOVE_UPDATES - &MAX_DISPLACEMENTS - &MOL_DISPLACEMENTS - RMDIHEDRAL 3.0 1.0 - RMANGLE 3.0 5.0 - RMBOND 0.074 0.07 - RMROT 26.0 16.0 - RMTRANS 0.38 0.25 - &END MOL_DISPLACEMENTS - &BOX_DISPLACEMENTS - RMVOLUME 500.0 - &END BOX_DISPLACEMENTS - &END MAX_DISPLACEMENTS - &AVBMC - AVBMC_ATOM 1 1 - AVBMC_RMIN 1.0 1.0 - AVBMC_RMAX 5.0 5.0 - PBIAS 0.5 0.5 - &END AVBMC - &END MC -&END MOTION diff --git a/tests/MC/regtest/MC_Fist_box1.inp b/tests/MC/regtest/MC_Fist_box1.inp index 79a3a4f3b7..117c3c87d0 100644 --- a/tests/MC/regtest/MC_Fist_box1.inp +++ b/tests/MC/regtest/MC_Fist_box1.inp @@ -1,11 +1,82 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_MC + RUN_TYPE MC +&END GLOBAL + +&MOTION + &MC + BOX2_FILE_NAME MC_Fist_box2.inp + ENSEMBLE GEMC_NPT + ETA 0.0 0.0 + IPRINT 24 + LBIAS yes + LSTOP no + NMOVES 1 + NSTEP 1 + PRESSURE 1.013 + RESTART no + RESTART_FILE_NAME mc_restart_1 + TEMPERATURE 298.0 + VIRIAL_TEMPS 300.0 + &AVBMC + AVBMC_ATOM 1 1 + AVBMC_RMAX 5.0 5.0 + AVBMC_RMIN 1.0 1.0 + PBIAS 0.5 0.5 + &END AVBMC + &MAX_DISPLACEMENTS + &BOX_DISPLACEMENTS + RMVOLUME 500.0 + &END BOX_DISPLACEMENTS + &MOL_DISPLACEMENTS + RMANGLE 3.0 5.0 + RMBOND 0.074 0.07 + RMDIHEDRAL 3.0 1.0 + RMROT 26.0 16.0 + RMTRANS 0.38 0.25 + &END MOL_DISPLACEMENTS + &END MAX_DISPLACEMENTS + &MOVE_PROBABILITIES + PMAVBMC 0.0 + PMHMC 0.0 + PMSWAP 0.1 + PMTRAION 0.0 + PMTRANS 0.5 + PMVOLUME 0.05 + &BOX_PROBABILITIES + PMHMC_BOX 1.0 + PMVOL_BOX 0.5 + &END BOX_PROBABILITIES + &MOL_PROBABILITIES + PMAVBMC_MOL 0.5 1.0 + PMROT_MOL 1.0 1.0 + PMSWAP_MOL 0.5 1.0 + PMTRAION_MOL 1.0 1.0 + PMTRANS_MOL 0.5 1.0 + &END MOL_PROBABILITIES + &END MOVE_PROBABILITIES + &MOVE_UPDATES + IUPTRANS 100 + IUPVOLUME 100 + &END MOVE_UPDATES + &END MC +&END MOTION &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &SPLINE - EMAX_SPLINE 1000000.0 - &END + &BEND + ATOMS H O H + K 0.05 + THETA0 1.82422 + &END BEND + &BOND + ATOMS O H + K 0.05 + R0 0.97572 + &END BOND &CHARGE ATOM Ar CHARGE 0.0 @@ -18,60 +89,53 @@ ATOM H CHARGE 0.4238 &END CHARGE - &BOND - ATOMS O H - K 0.05 - R0 0.97572 - &END BOND - &BEND - ATOMS H O H - K 0.05 - THETA0 1.82422 - &END BEND &NONBONDED &LENNARD-JONES - ATOMS Ar Ar + ATOMS Ar Ar EPSILON 60.0 - SIGMA 2.5 RCUT 5.0 + SIGMA 2.5 &END LENNARD-JONES &LENNARD-JONES - ATOMS Ar O + ATOMS Ar O EPSILON 70.0 + RCUT 5.0 SIGMA 2.8 - RCUT 5.0 &END LENNARD-JONES &LENNARD-JONES - ATOMS Ar H + ATOMS Ar H EPSILON 0.0 + RCUT 5.0 SIGMA 2.5 - RCUT 5.0 &END LENNARD-JONES &LENNARD-JONES - ATOMS O O + ATOMS O O EPSILON 78.19580 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &LENNARD-JONES - ATOMS O H + ATOMS O H EPSILON 0.0 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &LENNARD-JONES - ATOMS H H + ATOMS H H EPSILON 0.0 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &END NONBONDED + &SPLINE + EMAX_SPLINE 1000000.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .40 EWALD_ACCURACY 1.0E-2 + EWALD_TYPE ewald GMAX 11 &END EWALD &END POISSON @@ -81,109 +145,46 @@ ABC 13.5 13.5 13.5 &END CELL &COORD - O 11.667599837210 7.964352234664 0.059453614019 - H 10.873359634781 8.005423314626 0.665667823055 - H 11.364979095795 7.770411108906 -0.873716837951 - O 2.314161441602 5.011228167767 2.784706973673 - H 1.663128370368 5.686998340596 3.130381117447 - H 2.659721328394 5.306531429441 1.893985965664 - O 10.262864742466 5.548805003571 11.360725453725 - H 10.424041748648 4.666485986338 11.802918991113 - H 9.436479204754 5.494708086386 10.800225647804 - O 5.937092785694 12.752770338234 7.554822749656 - H 6.459679552548 12.731874699056 8.407152758147 - H 6.560379344025 12.890048310674 6.784973290144 - O 1.052476316752 3.192494253568 0.284763135867 - H 1.009686510209 3.892635795528 0.997483876183 - H 1.385134340137 3.601676794269 -0.564888471374 - O 11.621014134223 7.899470257763 6.835708666826 - H 10.723243819476 8.290315257093 7.038806299646 - H 12.107936378358 8.496446358905 6.198114886544 - O 3.255054397643 5.532098285916 13.500752220167 - H 3.169785700155 4.860242146843 12.764995074351 - H 3.889107504717 6.253294143532 13.221731148935 - Ar 1.43 3.54 6.24 - Ar 4.43 10.54 9.24 - Ar 11.43 3.54 6.24 - Ar 11.43 3.54 2.24 - Ar 2.43 5.54 6.24 - Ar 10.43 5.54 5.24 + O 11.667599837210 7.964352234664 0.059453614019 + H 10.873359634781 8.005423314626 0.665667823055 + H 11.364979095795 7.770411108906 -0.873716837951 + O 2.314161441602 5.011228167767 2.784706973673 + H 1.663128370368 5.686998340596 3.130381117447 + H 2.659721328394 5.306531429441 1.893985965664 + O 10.262864742466 5.548805003571 11.360725453725 + H 10.424041748648 4.666485986338 11.802918991113 + H 9.436479204754 5.494708086386 10.800225647804 + O 5.937092785694 12.752770338234 7.554822749656 + H 6.459679552548 12.731874699056 8.407152758147 + H 6.560379344025 12.890048310674 6.784973290144 + O 1.052476316752 3.192494253568 0.284763135867 + H 1.009686510209 3.892635795528 0.997483876183 + H 1.385134340137 3.601676794269 -0.564888471374 + O 11.621014134223 7.899470257763 6.835708666826 + H 10.723243819476 8.290315257093 7.038806299646 + H 12.107936378358 8.496446358905 6.198114886544 + O 3.255054397643 5.532098285916 13.500752220167 + H 3.169785700155 4.860242146843 12.764995074351 + H 3.889107504717 6.253294143532 13.221731148935 + Ar 1.43 3.54 6.24 + Ar 4.43 10.54 9.24 + Ar 11.43 3.54 6.24 + Ar 11.43 3.54 2.24 + Ar 2.43 5.54 6.24 + Ar 10.43 5.54 5.24 &END COORD &TOPOLOGY CONNECTIVITY MOL_SET &MOL_SET &MOLECULE - NMOL 7 CONN_FILE_NAME topology_fist_WAT.psf - &END + NMOL 7 + &END MOLECULE &MOLECULE - NMOL 6 CONN_FILE_NAME topology_fist_ARG.psf - &END - &END - &END + NMOL 6 + &END MOLECULE + &END MOL_SET + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_MC - RUN_TYPE MC - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MC - ENSEMBLE GEMC_NPT - TEMPERATURE 298.0 - IPRINT 24 - LBIAS yes - LSTOP no - NMOVES 1 - NSTEP 1 - PRESSURE 1.013 - RESTART no - BOX2_FILE_NAME MC_Fist_box2.inp - RESTART_FILE_NAME mc_restart_1 - ETA 0.0 0.0 - VIRIAL_TEMPS 300.0 - &MOVE_PROBABILITIES - PMSWAP 0.1 - PMTRAION 0.0 - PMTRANS 0.5 - PMVOLUME 0.05 - PMHMC 0.0 - PMAVBMC 0.0 - &MOL_PROBABILITIES - PMAVBMC_MOL 0.5 1.0 - PMSWAP_MOL 0.5 1.0 - PMTRAION_MOL 1.0 1.0 - PMTRANS_MOL 0.5 1.0 - PMROT_MOL 1.0 1.0 - &END MOL_PROBABILITIES - &BOX_PROBABILITIES - PMVOL_BOX 0.5 - PMHMC_BOX 1.0 - &END BOX_PROBABILITIES - &END MOVE_PROBABILITIES - &MOVE_UPDATES - IUPTRANS 100 - IUPVOLUME 100 - &END MOVE_UPDATES - &MAX_DISPLACEMENTS - &MOL_DISPLACEMENTS - RMDIHEDRAL 3.0 1.0 - RMANGLE 3.0 5.0 - RMBOND 0.074 0.07 - RMROT 26.0 16.0 - RMTRANS 0.38 0.25 - &END MOL_DISPLACEMENTS - &BOX_DISPLACEMENTS - RMVOLUME 500.0 - &END BOX_DISPLACEMENTS - &END MAX_DISPLACEMENTS - &AVBMC - AVBMC_ATOM 1 1 - AVBMC_RMIN 1.0 1.0 - AVBMC_RMAX 5.0 5.0 - PBIAS 0.5 0.5 - &END AVBMC - &END MC -&END MOTION diff --git a/tests/MC/regtest/MC_Fist_box2.inp b/tests/MC/regtest/MC_Fist_box2.inp index f388b8996f..9c14e2647b 100644 --- a/tests/MC/regtest/MC_Fist_box2.inp +++ b/tests/MC/regtest/MC_Fist_box2.inp @@ -1,11 +1,82 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_MC + RUN_TYPE MC +&END GLOBAL + +&MOTION + &MC + BOX2_FILE_NAME MC_Fist_box1.inp + ENSEMBLE GEMC_NPT + ETA 0.0 0.0 + IPRINT 24 + LBIAS yes + LSTOP no + NMOVES 1 + NSTEP 1 + PRESSURE 1.013 + RESTART no + RESTART_FILE_NAME mc_restart_2 + TEMPERATURE 298.0 + VIRIAL_TEMPS 300.0 + &AVBMC + AVBMC_ATOM 1 1 + AVBMC_RMAX 5.0 5.0 + AVBMC_RMIN 1.0 1.0 + PBIAS 0.5 0.5 + &END AVBMC + &MAX_DISPLACEMENTS + &BOX_DISPLACEMENTS + RMVOLUME 50.0 + &END BOX_DISPLACEMENTS + &MOL_DISPLACEMENTS + RMANGLE 3.0 5.0 + RMBOND 0.074 0.07 + RMDIHEDRAL 3.0 1.0 + RMROT 26.0 16.0 + RMTRANS 0.38 0.25 + &END MOL_DISPLACEMENTS + &END MAX_DISPLACEMENTS + &MOVE_PROBABILITIES + PMAVBMC 0.0 + PMHMC 0.0 + PMSWAP 0.0 + PMTRAION 1.0 + PMTRANS 0.0 + PMVOLUME 0.0 + &BOX_PROBABILITIES + PMHMC_BOX 1.0 + PMVOL_BOX 1.0 + &END BOX_PROBABILITIES + &MOL_PROBABILITIES + PMAVBMC_MOL 0.5 1.0 + PMROT_MOL 0.5 1.0 + PMSWAP_MOL 0.5 1.0 + PMTRAION_MOL 1.0 1.0 + PMTRANS_MOL 0.5 1.0 + &END MOL_PROBABILITIES + &END MOVE_PROBABILITIES + &MOVE_UPDATES + IUPTRANS 100 + IUPVOLUME 100 + &END MOVE_UPDATES + &END MC +&END MOTION &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &SPLINE - EMAX_SPLINE 1000000.0 - &END + &BEND + ATOMS H O H + K 0.05 + THETA0 1.82422 + &END BEND + &BOND + ATOMS O H + K 0.05 + R0 0.97572 + &END BOND &CHARGE ATOM Ar CHARGE 0.0 @@ -18,60 +89,53 @@ ATOM H CHARGE 0.4238 &END CHARGE - &BOND - ATOMS O H - K 0.05 - R0 0.97572 - &END BOND - &BEND - ATOMS H O H - K 0.05 - THETA0 1.82422 - &END BEND &NONBONDED &LENNARD-JONES - ATOMS Ar Ar + ATOMS Ar Ar EPSILON 60.0 - SIGMA 2.5 RCUT 5.0 + SIGMA 2.5 &END LENNARD-JONES &LENNARD-JONES - ATOMS Ar O + ATOMS Ar O EPSILON 70.0 + RCUT 5.0 SIGMA 2.8 - RCUT 5.0 &END LENNARD-JONES &LENNARD-JONES - ATOMS Ar H + ATOMS Ar H EPSILON 0.0 + RCUT 5.0 SIGMA 2.5 - RCUT 5.0 &END LENNARD-JONES &LENNARD-JONES - ATOMS O O + ATOMS O O EPSILON 78.19580 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &LENNARD-JONES - ATOMS O H + ATOMS O H EPSILON 0.0 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &LENNARD-JONES - ATOMS H H + ATOMS H H EPSILON 0.0 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &END NONBONDED + &SPLINE + EMAX_SPLINE 1000000.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .40 EWALD_ACCURACY 1.0E-2 + EWALD_TYPE ewald GMAX 11 &END EWALD &END POISSON @@ -81,105 +145,42 @@ ABC 13.5 13.5 13.5 &END CELL &COORD - O 11.667599837210 7.964352234664 0.059453614019 - H 10.873359634781 8.005423314626 0.665667823055 - H 11.364979095795 7.770411108906 -0.873716837951 - O 2.314161441602 5.011228167767 2.784706973673 - H 1.663128370368 5.686998340596 3.130381117447 - H 2.659721328394 5.306531429441 1.893985965664 - O 10.262864742466 5.548805003571 11.360725453725 - H 10.424041748648 4.666485986338 11.802918991113 - H 9.436479204754 5.494708086386 10.800225647804 - O 5.937092785694 12.752770338234 7.554822749656 - H 6.459679552548 12.731874699056 8.407152758147 - H 6.560379344025 12.890048310674 6.784973290144 - O 1.052476316752 3.192494253568 0.284763135867 - H 1.009686510209 3.892635795528 0.997483876183 - H 1.385134340137 3.601676794269 -0.564888471374 - O 11.621014134223 7.899470257763 6.835708666826 - H 10.723243819476 8.290315257093 7.038806299646 - H 12.107936378358 8.496446358905 6.198114886544 - Ar 1.43 3.54 6.24 - Ar 4.43 10.54 9.24 - Ar 11.43 3.54 6.24 - Ar 11.43 3.54 2.24 - Ar 2.43 5.54 6.24 + O 11.667599837210 7.964352234664 0.059453614019 + H 10.873359634781 8.005423314626 0.665667823055 + H 11.364979095795 7.770411108906 -0.873716837951 + O 2.314161441602 5.011228167767 2.784706973673 + H 1.663128370368 5.686998340596 3.130381117447 + H 2.659721328394 5.306531429441 1.893985965664 + O 10.262864742466 5.548805003571 11.360725453725 + H 10.424041748648 4.666485986338 11.802918991113 + H 9.436479204754 5.494708086386 10.800225647804 + O 5.937092785694 12.752770338234 7.554822749656 + H 6.459679552548 12.731874699056 8.407152758147 + H 6.560379344025 12.890048310674 6.784973290144 + O 1.052476316752 3.192494253568 0.284763135867 + H 1.009686510209 3.892635795528 0.997483876183 + H 1.385134340137 3.601676794269 -0.564888471374 + O 11.621014134223 7.899470257763 6.835708666826 + H 10.723243819476 8.290315257093 7.038806299646 + H 12.107936378358 8.496446358905 6.198114886544 + Ar 1.43 3.54 6.24 + Ar 4.43 10.54 9.24 + Ar 11.43 3.54 6.24 + Ar 11.43 3.54 2.24 + Ar 2.43 5.54 6.24 &END COORD &TOPOLOGY CONNECTIVITY MOL_SET &MOL_SET &MOLECULE - NMOL 6 CONN_FILE_NAME topology_fist_WAT.psf - &END + NMOL 6 + &END MOLECULE &MOLECULE - NMOL 5 CONN_FILE_NAME topology_fist_ARG.psf - &END - &END - &END + NMOL 5 + &END MOLECULE + &END MOL_SET + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_MC - RUN_TYPE MC - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MC - ENSEMBLE GEMC_NPT - TEMPERATURE 298.0 - IPRINT 24 - LBIAS yes - LSTOP no - NMOVES 1 - NSTEP 1 - PRESSURE 1.013 - RESTART no - BOX2_FILE_NAME MC_Fist_box1.inp - RESTART_FILE_NAME mc_restart_2 - ETA 0.0 0.0 - VIRIAL_TEMPS 300.0 - &MOVE_PROBABILITIES - PMSWAP 0.0 - PMTRAION 1.0 - PMTRANS 0.0 - PMVOLUME 0.0 - PMHMC 0.0 - PMAVBMC 0.0 - &MOL_PROBABILITIES - PMAVBMC_MOL 0.5 1.0 - PMSWAP_MOL 0.5 1.0 - PMTRAION_MOL 1.0 1.0 - PMTRANS_MOL 0.5 1.0 - PMROT_MOL 0.5 1.0 - &END MOL_PROBABILITIES - &BOX_PROBABILITIES - PMVOL_BOX 1.0 - PMHMC_BOX 1.0 - &END BOX_PROBABILITIES - &END MOVE_PROBABILITIES - &MOVE_UPDATES - IUPTRANS 100 - IUPVOLUME 100 - &END MOVE_UPDATES - &MAX_DISPLACEMENTS - &MOL_DISPLACEMENTS - RMDIHEDRAL 3.0 1.0 - RMANGLE 3.0 5.0 - RMBOND 0.074 0.07 - RMROT 26.0 16.0 - RMTRANS 0.38 0.25 - &END MOL_DISPLACEMENTS - &BOX_DISPLACEMENTS - RMVOLUME 50.0 - &END BOX_DISPLACEMENTS - &END MAX_DISPLACEMENTS - &AVBMC - AVBMC_ATOM 1 1 - AVBMC_RMIN 1.0 1.0 - AVBMC_RMAX 5.0 5.0 - PBIAS 0.5 0.5 - &END AVBMC - &END MC -&END MOTION diff --git a/tests/MC/regtest/MC_QS.inp b/tests/MC/regtest/MC_QS.inp index efce5f8ccf..bd8f226a54 100644 --- a/tests/MC/regtest/MC_QS.inp +++ b/tests/MC/regtest/MC_QS.inp @@ -1,3 +1,66 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_MC + RUN_TYPE MC +&END GLOBAL + +&MOTION + &MC + ENSEMBLE traditional + ETA 0.0 + IPRINT 24 + LBIAS no + LSTOP yes + NMOVES 8 + NSTEP 2 + PRESSURE 1.013 + RESTART no + RESTART_FILE_NAME mc_restart_1 + TEMPERATURE 398.0 + VIRIAL_TEMPS 300.0 + &AVBMC + AVBMC_ATOM 1 + AVBMC_RMAX 5.0 + AVBMC_RMIN 1.0 + PBIAS 0.5 + &END AVBMC + &MAX_DISPLACEMENTS + &BOX_DISPLACEMENTS + RMVOLUME 0.5 + &END BOX_DISPLACEMENTS + &MOL_DISPLACEMENTS + RMANGLE 3.0 + RMBOND 0.074 + RMDIHEDRAL 3.0 + RMROT 26.0 + RMTRANS 0.38 + &END MOL_DISPLACEMENTS + &END MAX_DISPLACEMENTS + &MOVE_PROBABILITIES + PMAVBMC 0.0 + PMHMC 0.0 + PMSWAP 0.0 + PMTRAION 0.0 + PMTRANS 0.0 + PMVOLUME 1.0 + &BOX_PROBABILITIES + PMHMC_BOX 1.0 + PMVOL_BOX 1.0 + &END BOX_PROBABILITIES + &MOL_PROBABILITIES + PMAVBMC_MOL 1.0 + PMROT_MOL 1.0 + PMSWAP_MOL 1.0 + PMTRAION_MOL 1.0 + PMTRANS_MOL 1.0 + &END MOL_PROBABILITIES + &END MOVE_PROBABILITIES + &MOVE_UPDATES + IUPTRANS 100 + IUPVOLUME 100 + &END MOVE_UPDATES + &END MC +&END MOTION &FORCE_EVAL METHOD Quickstep @@ -30,15 +93,15 @@ &END CELL_REF &END CELL &COORD - O 2.8618391587 1.1262212638 0.8067716497 - H 3.7885812039 1.2213178792 0.4837188849 - H 2.4050791412 1.6367607407 0.0086990777 - O 1.2482936756 0.6926552354 3.5876311084 - H 2.0049860962 0.0755517129 3.2546387846 - H 1.1567427889 1.2966422959 2.8169934311 - O 4.8631825886 4.1751225282 1.5320584673 - H 4.0339593053 4.7472306483 1.6023778687 - H 4.5959779716 3.3785364775 1.1011958798 + O 2.8618391587 1.1262212638 0.8067716497 + H 3.7885812039 1.2213178792 0.4837188849 + H 2.4050791412 1.6367607407 0.0086990777 + O 1.2482936756 0.6926552354 3.5876311084 + H 2.0049860962 0.0755517129 3.2546387846 + H 1.1567427889 1.2966422959 2.8169934311 + O 4.8631825886 4.1751225282 1.5320584673 + H 4.0339593053 4.7472306483 1.6023778687 + H 4.5959779716 3.3785364775 1.1011958798 &END COORD &KIND H BASIS_SET DZVP-GTH-Pade @@ -49,76 +112,13 @@ POTENTIAL GTH-BLYP-q6 &END KIND &TOPOLOGY + CONNECTIVITY MOL_SET &MOL_SET &MOLECULE - NMOL 3 CONN_FILE_NAME topology_atoms_WAT.psf - &END - &END - CONNECTIVITY MOL_SET + NMOL 3 + &END MOLECULE + &END MOL_SET &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT H2O_MC - RUN_TYPE MC - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MC - ENSEMBLE traditional - TEMPERATURE 398.0 - IPRINT 24 - LBIAS no - LSTOP yes - NMOVES 8 - NSTEP 2 - PRESSURE 1.013 - RESTART no - RESTART_FILE_NAME mc_restart_1 - ETA 0.0 - VIRIAL_TEMPS 300.0 - &MOVE_PROBABILITIES - PMSWAP 0.0 - PMTRAION 0.0 - PMTRANS 0.0 - PMVOLUME 1.0 - PMHMC 0.0 - PMAVBMC 0.0 - &MOL_PROBABILITIES - PMAVBMC_MOL 1.0 - PMSWAP_MOL 1.0 - PMTRAION_MOL 1.0 - PMTRANS_MOL 1.0 - PMROT_MOL 1.0 - &END MOL_PROBABILITIES - &BOX_PROBABILITIES - PMVOL_BOX 1.0 - PMHMC_BOX 1.0 - &END BOX_PROBABILITIES - &END MOVE_PROBABILITIES - &MOVE_UPDATES - IUPTRANS 100 - IUPVOLUME 100 - &END MOVE_UPDATES - &MAX_DISPLACEMENTS - &MOL_DISPLACEMENTS - RMDIHEDRAL 3.0 - RMANGLE 3.0 - RMBOND 0.074 - RMROT 26.0 - RMTRANS 0.38 - &END MOL_DISPLACEMENTS - &BOX_DISPLACEMENTS - RMVOLUME 0.5 - &END BOX_DISPLACEMENTS - &END MAX_DISPLACEMENTS - &AVBMC - AVBMC_ATOM 1 - AVBMC_RMIN 1.0 - AVBMC_RMAX 5.0 - PBIAS 0.5 - &END AVBMC - &END MC -&END MOTION diff --git a/tests/MC/regtest/MC_QS_cluster.inp b/tests/MC/regtest/MC_QS_cluster.inp index 0c5fa6455e..03f9027d2b 100644 --- a/tests/MC/regtest/MC_QS_cluster.inp +++ b/tests/MC/regtest/MC_QS_cluster.inp @@ -1,3 +1,71 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT HF_MC + RUN_TYPE MC +&END GLOBAL + +&MOTION + &MC + ENSEMBLE traditional + ETA 0.0 + IPRINT 1 + LBIAS no + LSTOP yes + NMOVES 1 + NSTEP 5 + PRESSURE 1.013 + RCLUS 3.5 + RESTART no + RESTART_FILE_NAME mc_restart_1 + TEMPERATURE 350.0 + VIRIAL_TEMPS 300.0 + &AVBMC + AVBMC_ATOM 1 + AVBMC_RMAX 5.0 + AVBMC_RMIN 1.0 + PBIAS 0.5 + &END AVBMC + &MAX_DISPLACEMENTS + &BOX_DISPLACEMENTS + RMCLTRANS 1.0 + RMVOLUME 100.5 + &END BOX_DISPLACEMENTS + &MOL_DISPLACEMENTS + RMANGLE 3.0 + RMBOND 0.074 + RMDIHEDRAL 3.0 + RMROT 26.0 + RMTRANS 4.38 + &END MOL_DISPLACEMENTS + &END MAX_DISPLACEMENTS + &MOVE_PROBABILITIES + PMAVBMC 0.0 + PMCLTRANS 1.0 + PMHMC 0.0 + PMSWAP 0.0 + PMTRAION 0.0 + PMTRANS 0.0 + PMVOLUME 0.0 + &BOX_PROBABILITIES + PMCLUS_BOX 1.0 + PMHMC_BOX 1.0 + PMVOL_BOX 1.0 + &END BOX_PROBABILITIES + &MOL_PROBABILITIES + PMAVBMC_MOL 1.0 + PMROT_MOL 1.0 + PMSWAP_MOL 1.0 + PMTRAION_MOL 1.0 + PMTRANS_MOL 1.0 + &END MOL_PROBABILITIES + &END MOVE_PROBABILITIES + &MOVE_UPDATES + IUPTRANS 50 + IUPVOLUME 50 + &END MOVE_UPDATES + &END MC +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -5,25 +73,25 @@ POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 - REL_CUTOFF 40 NGRIDS 4 + REL_CUTOFF 40 &END MGRID &QS &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.00E-05 MAX_SCF 8 + SCF_GUESS ATOMIC &OT -# ALGORITHM IRAC + # ALGORITHM IRAC MINIMIZER DIIS -# N_DIIS 7 + # N_DIIS 7 PRECONDITIONER FULL_ALL &END OT &OUTER_SCF - EPS_SCF 1.00E-05 - MAX_SCF 40 - &END + EPS_SCF 1.00E-05 + MAX_SCF 40 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE @@ -35,16 +103,16 @@ ABC 13.8 13.8 13.8 &END CELL &COORD -F 0.0000 13.8000 0.0000 -H 0.2619 12.8748 0.2559 -F 3.4500 6.9000 0.0000 -H 3.7119 5.9748 0.2559 -F 6.9000 13.8000 0.0000 -H 7.1619 12.8748 0.2559 -F 10.3500 6.9000 0.0000 -H 10.6119 5.9748 0.2559 -F 2.0000 13.8000 6.9000 -H 2.2619 12.8748 7.1559 + F 0.0000 13.8000 0.0000 + H 0.2619 12.8748 0.2559 + F 3.4500 6.9000 0.0000 + H 3.7119 5.9748 0.2559 + F 6.9000 13.8000 0.0000 + H 7.1619 12.8748 0.2559 + F 10.3500 6.9000 0.0000 + H 10.6119 5.9748 0.2559 + F 2.0000 13.8000 6.9000 + H 2.2619 12.8748 7.1559 &END COORD &KIND H BASIS_SET DZVP-GTH @@ -55,79 +123,13 @@ H 2.2619 12.8748 7.1559 POTENTIAL GTH-BLYP-q7 &END KIND &TOPOLOGY + CONNECTIVITY MOL_SET &MOL_SET &MOLECULE - NMOL 5 CONN_FILE_NAME topology_atoms_hf.psf - &END - &END - CONNECTIVITY MOL_SET + NMOL 5 + &END MOLECULE + &END MOL_SET &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT HF_MC - RUN_TYPE MC - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MC - ENSEMBLE traditional - TEMPERATURE 350.0 - IPRINT 1 - LBIAS no - LSTOP yes - NMOVES 1 - RCLUS 3.5 - NSTEP 5 - PRESSURE 1.013 - RESTART no - RESTART_FILE_NAME mc_restart_1 - ETA 0.0 - VIRIAL_TEMPS 300.0 - &MOVE_PROBABILITIES - PMSWAP 0.0 - PMTRAION 0.0 - PMTRANS 0.0 - PMCLTRANS 1.0 - PMVOLUME 0.0 - PMHMC 0.0 - PMAVBMC 0.0 - &MOL_PROBABILITIES - PMAVBMC_MOL 1.0 - PMSWAP_MOL 1.0 - PMTRAION_MOL 1.0 - PMTRANS_MOL 1.0 - PMROT_MOL 1.0 - &END MOL_PROBABILITIES - &BOX_PROBABILITIES - PMVOL_BOX 1.0 - PMHMC_BOX 1.0 - PMCLUS_BOX 1.0 - &END BOX_PROBABILITIES - &END MOVE_PROBABILITIES - &MOVE_UPDATES - IUPTRANS 50 - IUPVOLUME 50 - &END MOVE_UPDATES - &MAX_DISPLACEMENTS - &MOL_DISPLACEMENTS - RMDIHEDRAL 3.0 - RMANGLE 3.0 - RMBOND 0.074 - RMROT 26.0 - RMTRANS 4.38 - &END MOL_DISPLACEMENTS - &BOX_DISPLACEMENTS - RMVOLUME 100.5 - RMCLTRANS 1.0 - &END BOX_DISPLACEMENTS - &END MAX_DISPLACEMENTS - &AVBMC - AVBMC_ATOM 1 - AVBMC_RMIN 1.0 - AVBMC_RMAX 5.0 - PBIAS 0.5 - &END AVBMC - &END MC -&END MOTION diff --git a/tests/MC/regtest/MC_QS_restart.inp b/tests/MC/regtest/MC_QS_restart.inp index b09573d57b..22431b47fa 100644 --- a/tests/MC/regtest/MC_QS_restart.inp +++ b/tests/MC/regtest/MC_QS_restart.inp @@ -1,3 +1,66 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_MC + RUN_TYPE MC +&END GLOBAL + +&MOTION + &MC + ENSEMBLE traditional + ETA 0.0 + IPRINT 24 + LBIAS no + LSTOP yes + NMOVES 8 + NSTEP 2 + PRESSURE 1.013 + RESTART yes + RESTART_FILE_NAME mc_restart_1 + TEMPERATURE 398.0 + VIRIAL_TEMPS 300.0 + &AVBMC + AVBMC_ATOM 1 + AVBMC_RMAX 5.0 + AVBMC_RMIN 1.0 + PBIAS 0.5 + &END AVBMC + &MAX_DISPLACEMENTS + &BOX_DISPLACEMENTS + RMVOLUME 0.5 + &END BOX_DISPLACEMENTS + &MOL_DISPLACEMENTS + RMANGLE 3.0 + RMBOND 0.074 + RMDIHEDRAL 3.0 + RMROT 26.0 + RMTRANS 0.38 + &END MOL_DISPLACEMENTS + &END MAX_DISPLACEMENTS + &MOVE_PROBABILITIES + PMAVBMC 0.0 + PMHMC 0.0 + PMSWAP 0.0 + PMTRAION 0.0 + PMTRANS 0.0 + PMVOLUME 1.0 + &BOX_PROBABILITIES + PMHMC_BOX 1.0 + PMVOL_BOX 1.0 + &END BOX_PROBABILITIES + &MOL_PROBABILITIES + PMAVBMC_MOL 1.0 + PMROT_MOL 1.0 + PMSWAP_MOL 1.0 + PMTRAION_MOL 1.0 + PMTRANS_MOL 1.0 + &END MOL_PROBABILITIES + &END MOVE_PROBABILITIES + &MOVE_UPDATES + IUPTRANS 100 + IUPVOLUME 100 + &END MOVE_UPDATES + &END MC +&END MOTION &FORCE_EVAL METHOD Quickstep @@ -30,15 +93,15 @@ &END CELL_REF &END CELL &COORD - O 2.8618391587 1.1262212638 0.8067716497 - H 3.7885812039 1.2213178792 0.4837188849 - H 2.4050791412 1.6367607407 0.0086990777 - O 1.2482936756 0.6926552354 3.5876311084 - H 2.0049860962 0.0755517129 3.2546387846 - H 1.1567427889 1.2966422959 2.8169934311 - O 4.8631825886 4.1751225282 1.5320584673 - H 4.0339593053 4.7472306483 1.6023778687 - H 4.5959779716 3.3785364775 1.1011958798 + O 2.8618391587 1.1262212638 0.8067716497 + H 3.7885812039 1.2213178792 0.4837188849 + H 2.4050791412 1.6367607407 0.0086990777 + O 1.2482936756 0.6926552354 3.5876311084 + H 2.0049860962 0.0755517129 3.2546387846 + H 1.1567427889 1.2966422959 2.8169934311 + O 4.8631825886 4.1751225282 1.5320584673 + H 4.0339593053 4.7472306483 1.6023778687 + H 4.5959779716 3.3785364775 1.1011958798 &END COORD &KIND H BASIS_SET DZVP-GTH-Pade @@ -49,76 +112,13 @@ POTENTIAL GTH-BLYP-q6 &END KIND &TOPOLOGY + CONNECTIVITY MOL_SET &MOL_SET &MOLECULE - NMOL 3 CONN_FILE_NAME topology_atoms_WAT.psf - &END - &END - CONNECTIVITY MOL_SET + NMOL 3 + &END MOLECULE + &END MOL_SET &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT H2O_MC - RUN_TYPE MC - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MC - ENSEMBLE traditional - TEMPERATURE 398.0 - IPRINT 24 - LBIAS no - LSTOP yes - NMOVES 8 - NSTEP 2 - PRESSURE 1.013 - RESTART yes - RESTART_FILE_NAME mc_restart_1 - ETA 0.0 - VIRIAL_TEMPS 300.0 - &MOVE_PROBABILITIES - PMSWAP 0.0 - PMTRAION 0.0 - PMTRANS 0.0 - PMVOLUME 1.0 - PMHMC 0.0 - PMAVBMC 0.0 - &MOL_PROBABILITIES - PMAVBMC_MOL 1.0 - PMSWAP_MOL 1.0 - PMTRAION_MOL 1.0 - PMTRANS_MOL 1.0 - PMROT_MOL 1.0 - &END MOL_PROBABILITIES - &BOX_PROBABILITIES - PMVOL_BOX 1.0 - PMHMC_BOX 1.0 - &END BOX_PROBABILITIES - &END MOVE_PROBABILITIES - &MOVE_UPDATES - IUPTRANS 100 - IUPVOLUME 100 - &END MOVE_UPDATES - &MAX_DISPLACEMENTS - &MOL_DISPLACEMENTS - RMDIHEDRAL 3.0 - RMANGLE 3.0 - RMBOND 0.074 - RMROT 26.0 - RMTRANS 0.38 - &END MOL_DISPLACEMENTS - &BOX_DISPLACEMENTS - RMVOLUME 0.5 - &END BOX_DISPLACEMENTS - &END MAX_DISPLACEMENTS - &AVBMC - AVBMC_ATOM 1 - AVBMC_RMIN 1.0 - AVBMC_RMAX 5.0 - PBIAS 0.5 - &END AVBMC - &END MC -&END MOTION diff --git a/tests/MC/regtest/bias_template.inp b/tests/MC/regtest/bias_template.inp index c07c079b6c..c75cbc5e9c 100644 --- a/tests/MC/regtest/bias_template.inp +++ b/tests/MC/regtest/bias_template.inp @@ -1,10 +1,82 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT bias_template + RUN_TYPE MC +&END GLOBAL + +&MOTION + &MC + BOX2_FILE_NAME GEMC_NVT_box2.inp + ENSEMBLE TRADITIONAL + ETA 0.0 0.0 + IPRINT 24 + LBIAS yes + LSTOP no + NMOVES 1 + NSTEP 1 + PRESSURE 1.013 + RESTART no + RESTART_FILE_NAME mc_restart_1 + TEMPERATURE 298.0 + VIRIAL_TEMPS 300.0 + &AVBMC + AVBMC_ATOM 1 1 + AVBMC_RMAX 5.0 5.0 + AVBMC_RMIN 1.0 1.0 + PBIAS 0.5 0.5 + &END AVBMC + &MAX_DISPLACEMENTS + &BOX_DISPLACEMENTS + RMVOLUME 500.0 + &END BOX_DISPLACEMENTS + &MOL_DISPLACEMENTS + RMANGLE 3.0 5.0 + RMBOND 0.074 0.07 + RMDIHEDRAL 3.0 1.0 + RMROT 26.0 16.0 + RMTRANS 0.38 0.25 + &END MOL_DISPLACEMENTS + &END MAX_DISPLACEMENTS + &MOVE_PROBABILITIES + PMAVBMC 0.0 + PMHMC 0.0 + PMSWAP 0.0 + PMTRAION 0.0 + PMTRANS 0.5 + PMVOLUME 0.5 + &BOX_PROBABILITIES + PMHMC_BOX 1.0 + PMVOL_BOX 0.5 + &END BOX_PROBABILITIES + &MOL_PROBABILITIES + PMAVBMC_MOL 0.5 1.0 + PMROT_MOL 1.0 1.0 + PMSWAP_MOL 0.0 1.0 + PMTRAION_MOL 1.0 1.0 + PMTRANS_MOL 0.5 1.0 + &END MOL_PROBABILITIES + &END MOVE_PROBABILITIES + &MOVE_UPDATES + IUPTRANS 100 + IUPVOLUME 100 + &END MOVE_UPDATES + &END MC +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &SPLINE - EMAX_SPLINE 1000000.0 - &END + &BEND + ATOMS H O H + K 0.05 + THETA0 1.82422 + &END BEND + &BOND + ATOMS O H + K 0.05 + R0 0.97572 + &END BOND &CHARGE ATOM Ar CHARGE 0.0 @@ -17,60 +89,53 @@ ATOM H CHARGE 0.4238 &END CHARGE - &BOND - ATOMS O H - K 0.05 - R0 0.97572 - &END BOND - &BEND - ATOMS H O H - K 0.05 - THETA0 1.82422 - &END BEND &NONBONDED &LENNARD-JONES - ATOMS Ar Ar + ATOMS Ar Ar EPSILON 50.0 - SIGMA 2.5 RCUT 5.0 + SIGMA 2.5 &END LENNARD-JONES &LENNARD-JONES - ATOMS Ar O + ATOMS Ar O EPSILON 70.0 + RCUT 5.0 SIGMA 2.4 - RCUT 5.0 &END LENNARD-JONES &LENNARD-JONES - ATOMS Ar H + ATOMS Ar H EPSILON 1.0 + RCUT 5.0 SIGMA 2.5 - RCUT 5.0 &END LENNARD-JONES &LENNARD-JONES - ATOMS O O + ATOMS O O EPSILON 78.19580 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &LENNARD-JONES - ATOMS O H + ATOMS O H EPSILON 0.0 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &LENNARD-JONES - ATOMS H H + ATOMS H H EPSILON 0.0 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &END NONBONDED + &SPLINE + EMAX_SPLINE 1000000.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .40 EWALD_ACCURACY 1.0E-2 + EWALD_TYPE ewald GMAX 11 &END EWALD &END POISSON @@ -80,109 +145,46 @@ ABC 13.5 13.5 13.5 &END CELL &COORD - O 11.667599837210 7.964352234664 0.059453614019 - H 10.873359634781 8.005423314626 0.665667823055 - H 11.364979095795 7.770411108906 -0.873716837951 - O 2.314161441602 5.011228167767 2.784706973673 - H 1.663128370368 5.686998340596 3.130381117447 - H 2.659721328394 5.306531429441 1.893985965664 - O 10.262864742466 5.548805003571 11.360725453725 - H 10.424041748648 4.666485986338 11.802918991113 - H 9.436479204754 5.494708086386 10.800225647804 - O 5.937092785694 12.752770338234 7.554822749656 - H 6.459679552548 12.731874699056 8.407152758147 - H 6.560379344025 12.890048310674 6.784973290144 - O 1.052476316752 3.192494253568 0.284763135867 - H 1.009686510209 3.892635795528 0.997483876183 - H 1.385134340137 3.601676794269 -0.564888471374 - O 11.621014134223 7.899470257763 6.835708666826 - H 10.723243819476 8.290315257093 7.038806299646 - H 12.107936378358 8.496446358905 6.198114886544 - O 3.255054397643 5.532098285916 13.500752220167 - H 3.169785700155 4.860242146843 12.764995074351 - H 3.889107504717 6.253294143532 13.221731148935 - Ar 1.43 3.54 6.24 - Ar 4.43 10.54 9.24 - Ar 11.43 3.54 6.24 - Ar 11.43 3.54 2.24 - Ar 2.43 5.54 6.24 - Ar 10.43 5.54 5.24 + O 11.667599837210 7.964352234664 0.059453614019 + H 10.873359634781 8.005423314626 0.665667823055 + H 11.364979095795 7.770411108906 -0.873716837951 + O 2.314161441602 5.011228167767 2.784706973673 + H 1.663128370368 5.686998340596 3.130381117447 + H 2.659721328394 5.306531429441 1.893985965664 + O 10.262864742466 5.548805003571 11.360725453725 + H 10.424041748648 4.666485986338 11.802918991113 + H 9.436479204754 5.494708086386 10.800225647804 + O 5.937092785694 12.752770338234 7.554822749656 + H 6.459679552548 12.731874699056 8.407152758147 + H 6.560379344025 12.890048310674 6.784973290144 + O 1.052476316752 3.192494253568 0.284763135867 + H 1.009686510209 3.892635795528 0.997483876183 + H 1.385134340137 3.601676794269 -0.564888471374 + O 11.621014134223 7.899470257763 6.835708666826 + H 10.723243819476 8.290315257093 7.038806299646 + H 12.107936378358 8.496446358905 6.198114886544 + O 3.255054397643 5.532098285916 13.500752220167 + H 3.169785700155 4.860242146843 12.764995074351 + H 3.889107504717 6.253294143532 13.221731148935 + Ar 1.43 3.54 6.24 + Ar 4.43 10.54 9.24 + Ar 11.43 3.54 6.24 + Ar 11.43 3.54 2.24 + Ar 2.43 5.54 6.24 + Ar 10.43 5.54 5.24 &END COORD &TOPOLOGY CONNECTIVITY MOL_SET &MOL_SET &MOLECULE - NMOL 7 CONN_FILE_NAME topology_fist_WAT.psf - &END + NMOL 7 + &END MOLECULE &MOLECULE - NMOL 6 CONN_FILE_NAME topology_fist_ARG.psf - &END - &END - &END + NMOL 6 + &END MOLECULE + &END MOL_SET + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT bias_template - RUN_TYPE MC - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MC - ENSEMBLE TRADITIONAL - TEMPERATURE 298.0 - IPRINT 24 - LBIAS yes - LSTOP no - NMOVES 1 - NSTEP 1 - PRESSURE 1.013 - RESTART no - BOX2_FILE_NAME GEMC_NVT_box2.inp - RESTART_FILE_NAME mc_restart_1 - ETA 0.0 0.0 - VIRIAL_TEMPS 300.0 - &MOVE_PROBABILITIES - PMSWAP 0.0 - PMTRAION 0.0 - PMTRANS 0.5 - PMVOLUME 0.5 - PMHMC 0.0 - PMAVBMC 0.0 - &MOL_PROBABILITIES - PMAVBMC_MOL 0.5 1.0 - PMSWAP_MOL 0.0 1.0 - PMTRAION_MOL 1.0 1.0 - PMTRANS_MOL 0.5 1.0 - PMROT_MOL 1.0 1.0 - &END MOL_PROBABILITIES - &BOX_PROBABILITIES - PMVOL_BOX 0.5 - PMHMC_BOX 1.0 - &END BOX_PROBABILITIES - &END MOVE_PROBABILITIES - &MOVE_UPDATES - IUPTRANS 100 - IUPVOLUME 100 - &END MOVE_UPDATES - &MAX_DISPLACEMENTS - &MOL_DISPLACEMENTS - RMDIHEDRAL 3.0 1.0 - RMANGLE 3.0 5.0 - RMBOND 0.074 0.07 - RMROT 26.0 16.0 - RMTRANS 0.38 0.25 - &END MOL_DISPLACEMENTS - &BOX_DISPLACEMENTS - RMVOLUME 500.0 - &END BOX_DISPLACEMENTS - &END MAX_DISPLACEMENTS - &AVBMC - AVBMC_ATOM 1 1 - AVBMC_RMIN 1.0 1.0 - AVBMC_RMAX 5.0 5.0 - PBIAS 0.5 0.5 - &END AVBMC - &END MC -&END MOTION diff --git a/tests/MC/regtest/canonical.inp b/tests/MC/regtest/canonical.inp index c849b37968..6014b6900a 100644 --- a/tests/MC/regtest/canonical.inp +++ b/tests/MC/regtest/canonical.inp @@ -1,16 +1,87 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_MC + RUN_TYPE MC +&END GLOBAL + +&MOTION + &MC + BOX2_FILE_NAME MC_Fist_box2.inp + ENSEMBLE TRADITIONAL + ETA 0.0 0.0 + IPRINT 24 + LBIAS no + LSTOP no + NMOVES 1 + NSTEP 10 + PRESSURE 1.013 + RESTART no + RESTART_FILE_NAME mc_restart_1 + TEMPERATURE 298.0 + VIRIAL_TEMPS 300.0 + &AVBMC + AVBMC_ATOM 1 1 + AVBMC_RMAX 5.0 5.0 + AVBMC_RMIN 1.0 1.0 + PBIAS 0.5 0.5 + &END AVBMC + &MAX_DISPLACEMENTS + &BOX_DISPLACEMENTS + RMVOLUME 500.0 + &END BOX_DISPLACEMENTS + &MOL_DISPLACEMENTS + RMANGLE 10.0 5.0 + RMBOND 0.074 0.07 + RMDIHEDRAL 3.0 1.0 + RMROT 26.0 16.0 + RMTRANS 0.58 0.55 + &END MOL_DISPLACEMENTS + &END MAX_DISPLACEMENTS + &MOVE_PROBABILITIES + PMAVBMC 0.0 + PMHMC 0.0 + PMSWAP 0.0 + PMTRAION 0.33 + PMTRANS 0.67 + PMVOLUME 0.0 + &BOX_PROBABILITIES + PMHMC_BOX 1.0 + PMVOL_BOX 1.0 + &END BOX_PROBABILITIES + &MOL_PROBABILITIES + PMAVBMC_MOL 0.5 1.0 + PMROT_MOL 1.0 1.0 + PMSWAP_MOL 0.5 1.0 + PMTRAION_MOL 1.0 1.0 + PMTRANS_MOL 0.5 1.0 + &END MOL_PROBABILITIES + &END MOVE_PROBABILITIES + &MOVE_UPDATES + IUPTRANS 100 + IUPVOLUME 100 + &END MOVE_UPDATES + &END MC +&END MOTION + #CPQA INCLUDE MC_Fist_box2.inp #CPQA DEPENDS GEMC_swap_box1.inp # this dependency rule is fake: the reason is that MC is the only module as of Today that writes # hard-coded output files, which are then read in the subsequent steps. Once modernized, these # dependencies for CPQA can be deleted. - &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &SPLINE - EMAX_SPLINE 1000000.0 - &END + &BEND + ATOMS H O H + K 0.05 + THETA0 1.82422 + &END BEND + &BOND + ATOMS O H + K 0.05 + R0 0.97572 + &END BOND &CHARGE ATOM Ar CHARGE 0.0 @@ -23,60 +94,53 @@ ATOM H CHARGE 0.4238 &END CHARGE - &BOND - ATOMS O H - K 0.05 - R0 0.97572 - &END BOND - &BEND - ATOMS H O H - K 0.05 - THETA0 1.82422 - &END BEND &NONBONDED &LENNARD-JONES - ATOMS Ar Ar + ATOMS Ar Ar EPSILON 60.0 - SIGMA 2.5 RCUT 5.0 + SIGMA 2.5 &END LENNARD-JONES &LENNARD-JONES - ATOMS Ar O + ATOMS Ar O EPSILON 70.0 + RCUT 5.0 SIGMA 2.8 - RCUT 5.0 &END LENNARD-JONES &LENNARD-JONES - ATOMS Ar H + ATOMS Ar H EPSILON 0.0 + RCUT 5.0 SIGMA 2.5 - RCUT 5.0 &END LENNARD-JONES &LENNARD-JONES - ATOMS O O + ATOMS O O EPSILON 78.19580 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &LENNARD-JONES - ATOMS O H + ATOMS O H EPSILON 0.0 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &LENNARD-JONES - ATOMS H H + ATOMS H H EPSILON 0.0 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &END NONBONDED + &SPLINE + EMAX_SPLINE 1000000.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .40 EWALD_ACCURACY 1.0E-2 + EWALD_TYPE ewald GMAX 11 &END EWALD &END POISSON @@ -86,109 +150,46 @@ ABC 13.5 13.5 13.5 &END CELL &COORD - O 11.667599837210 7.964352234664 0.059453614019 - H 10.873359634781 8.005423314626 0.665667823055 - H 11.364979095795 7.770411108906 -0.873716837951 - O 2.314161441602 5.011228167767 2.784706973673 - H 1.663128370368 5.686998340596 3.130381117447 - H 2.659721328394 5.306531429441 1.893985965664 - O 10.262864742466 5.548805003571 11.360725453725 - H 10.424041748648 4.666485986338 11.802918991113 - H 9.436479204754 5.494708086386 10.800225647804 - O 5.937092785694 12.752770338234 7.554822749656 - H 6.459679552548 12.731874699056 8.407152758147 - H 6.560379344025 12.890048310674 6.784973290144 - O 1.052476316752 3.192494253568 0.284763135867 - H 1.009686510209 3.892635795528 0.997483876183 - H 1.385134340137 3.601676794269 -0.564888471374 - O 11.621014134223 7.899470257763 6.835708666826 - H 10.723243819476 8.290315257093 7.038806299646 - H 12.107936378358 8.496446358905 6.198114886544 - O 3.255054397643 5.532098285916 13.500752220167 - H 3.169785700155 4.860242146843 12.764995074351 - H 3.889107504717 6.253294143532 13.221731148935 - Ar 1.43 3.54 6.24 - Ar 4.43 10.54 9.24 - Ar 11.43 3.54 6.24 - Ar 11.43 3.54 2.24 - Ar 2.43 5.54 6.24 - Ar 10.43 5.54 5.24 + O 11.667599837210 7.964352234664 0.059453614019 + H 10.873359634781 8.005423314626 0.665667823055 + H 11.364979095795 7.770411108906 -0.873716837951 + O 2.314161441602 5.011228167767 2.784706973673 + H 1.663128370368 5.686998340596 3.130381117447 + H 2.659721328394 5.306531429441 1.893985965664 + O 10.262864742466 5.548805003571 11.360725453725 + H 10.424041748648 4.666485986338 11.802918991113 + H 9.436479204754 5.494708086386 10.800225647804 + O 5.937092785694 12.752770338234 7.554822749656 + H 6.459679552548 12.731874699056 8.407152758147 + H 6.560379344025 12.890048310674 6.784973290144 + O 1.052476316752 3.192494253568 0.284763135867 + H 1.009686510209 3.892635795528 0.997483876183 + H 1.385134340137 3.601676794269 -0.564888471374 + O 11.621014134223 7.899470257763 6.835708666826 + H 10.723243819476 8.290315257093 7.038806299646 + H 12.107936378358 8.496446358905 6.198114886544 + O 3.255054397643 5.532098285916 13.500752220167 + H 3.169785700155 4.860242146843 12.764995074351 + H 3.889107504717 6.253294143532 13.221731148935 + Ar 1.43 3.54 6.24 + Ar 4.43 10.54 9.24 + Ar 11.43 3.54 6.24 + Ar 11.43 3.54 2.24 + Ar 2.43 5.54 6.24 + Ar 10.43 5.54 5.24 &END COORD &TOPOLOGY CONNECTIVITY MOL_SET &MOL_SET &MOLECULE - NMOL 7 CONN_FILE_NAME topology_fist_WAT.psf - &END + NMOL 7 + &END MOLECULE &MOLECULE - NMOL 6 CONN_FILE_NAME topology_fist_ARG.psf - &END - &END - &END + NMOL 6 + &END MOLECULE + &END MOL_SET + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_MC - RUN_TYPE MC - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MC - ENSEMBLE TRADITIONAL - TEMPERATURE 298.0 - IPRINT 24 - LBIAS no - LSTOP no - NMOVES 1 - NSTEP 10 - PRESSURE 1.013 - RESTART no - BOX2_FILE_NAME MC_Fist_box2.inp - RESTART_FILE_NAME mc_restart_1 - ETA 0.0 0.0 - VIRIAL_TEMPS 300.0 - &MOVE_PROBABILITIES - PMSWAP 0.0 - PMTRAION 0.33 - PMTRANS 0.67 - PMVOLUME 0.0 - PMHMC 0.0 - PMAVBMC 0.0 - &MOL_PROBABILITIES - PMAVBMC_MOL 0.5 1.0 - PMSWAP_MOL 0.5 1.0 - PMTRAION_MOL 1.0 1.0 - PMTRANS_MOL 0.5 1.0 - PMROT_MOL 1.0 1.0 - &END MOL_PROBABILITIES - &BOX_PROBABILITIES - PMVOL_BOX 1.0 - PMHMC_BOX 1.0 - &END BOX_PROBABILITIES - &END MOVE_PROBABILITIES - &MOVE_UPDATES - IUPTRANS 100 - IUPVOLUME 100 - &END MOVE_UPDATES - &MAX_DISPLACEMENTS - &MOL_DISPLACEMENTS - RMDIHEDRAL 3.0 1.0 - RMANGLE 10.0 5.0 - RMBOND 0.074 0.07 - RMROT 26.0 16.0 - RMTRANS 0.58 0.55 - &END MOL_DISPLACEMENTS - &BOX_DISPLACEMENTS - RMVOLUME 500.0 - &END BOX_DISPLACEMENTS - &END MAX_DISPLACEMENTS - &AVBMC - AVBMC_ATOM 1 1 - AVBMC_RMIN 1.0 1.0 - AVBMC_RMAX 5.0 5.0 - PBIAS 0.5 0.5 - &END AVBMC - &END MC -&END MOTION diff --git a/tests/MC/regtest/canonical_bias.inp b/tests/MC/regtest/canonical_bias.inp index 36cb25a689..7b31f1ec49 100644 --- a/tests/MC/regtest/canonical_bias.inp +++ b/tests/MC/regtest/canonical_bias.inp @@ -1,17 +1,87 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_MC + RUN_TYPE MC +&END GLOBAL + +&MOTION + &MC + ENSEMBLE TRADITIONAL + ETA 0.0 0.0 + IPRINT 24 + LBIAS yes + LSTOP no + NMOVES 50 + NSTEP 1 + PRESSURE 1.013 + RESTART no + RESTART_FILE_NAME mc_restart_1 + TEMPERATURE 298.0 + VIRIAL_TEMPS 300.0 + &AVBMC + AVBMC_ATOM 1 1 + AVBMC_RMAX 5.0 5.0 + AVBMC_RMIN 1.0 1.0 + PBIAS 0.5 0.5 + &END AVBMC + &MAX_DISPLACEMENTS + &BOX_DISPLACEMENTS + RMVOLUME 500.0 + &END BOX_DISPLACEMENTS + &MOL_DISPLACEMENTS + RMANGLE 10.0 5.0 + RMBOND 0.074 0.07 + RMDIHEDRAL 3.0 1.0 + RMROT 26.0 16.0 + RMTRANS 0.58 0.55 + &END MOL_DISPLACEMENTS + &END MAX_DISPLACEMENTS + &MOVE_PROBABILITIES + PMAVBMC 0.0 + PMHMC 0.0 + PMSWAP 0.0 + PMTRAION 0.33 + PMTRANS 0.67 + PMVOLUME 0.0 + &BOX_PROBABILITIES + PMHMC_BOX 1.0 + PMVOL_BOX 1.0 + &END BOX_PROBABILITIES + &MOL_PROBABILITIES + PMAVBMC_MOL 0.5 1.0 + PMROT_MOL 1.0 1.0 + PMSWAP_MOL 0.5 1.0 + PMTRAION_MOL 1.0 1.0 + PMTRANS_MOL 0.5 1.0 + &END MOL_PROBABILITIES + &END MOVE_PROBABILITIES + &MOVE_UPDATES + IUPTRANS 100 + IUPVOLUME 100 + &END MOVE_UPDATES + &END MC +&END MOTION + #CPQA INCLUDE MC_Fist_box2.inp #CPQA INCLUDE bias_template.inp #CPQA DEPENDS canonical.inp # this dependency rule is fake: the reason is that MC is the only module as of Today that writes # hard-coded output files, which are then read in the subsequent steps. Once modernized, these # dependencies for CPQA can be deleted. - &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &SPLINE - EMAX_SPLINE 1000000.0 - &END + &BEND + ATOMS H O H + K 0.05 + THETA0 1.82422 + &END BEND + &BOND + ATOMS O H + K 0.05 + R0 0.97572 + &END BOND &CHARGE ATOM Ar CHARGE 0.0 @@ -24,60 +94,53 @@ ATOM H CHARGE 0.4238 &END CHARGE - &BOND - ATOMS O H - K 0.05 - R0 0.97572 - &END BOND - &BEND - ATOMS H O H - K 0.05 - THETA0 1.82422 - &END BEND &NONBONDED &LENNARD-JONES - ATOMS Ar Ar + ATOMS Ar Ar EPSILON 60.0 - SIGMA 2.5 RCUT 5.0 + SIGMA 2.5 &END LENNARD-JONES &LENNARD-JONES - ATOMS Ar O + ATOMS Ar O EPSILON 70.0 + RCUT 5.0 SIGMA 2.8 - RCUT 5.0 &END LENNARD-JONES &LENNARD-JONES - ATOMS Ar H + ATOMS Ar H EPSILON 0.0 + RCUT 5.0 SIGMA 2.5 - RCUT 5.0 &END LENNARD-JONES &LENNARD-JONES - ATOMS O O + ATOMS O O EPSILON 78.19580 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &LENNARD-JONES - ATOMS O H + ATOMS O H EPSILON 0.0 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &LENNARD-JONES - ATOMS H H + ATOMS H H EPSILON 0.0 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &END NONBONDED + &SPLINE + EMAX_SPLINE 1000000.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .40 EWALD_ACCURACY 1.0E-2 + EWALD_TYPE ewald GMAX 11 &END EWALD &END POISSON @@ -87,108 +150,46 @@ ABC 13.5 13.5 13.5 &END CELL &COORD - O 11.667599837210 7.964352234664 0.059453614019 - H 10.873359634781 8.005423314626 0.665667823055 - H 11.364979095795 7.770411108906 -0.873716837951 - O 2.314161441602 5.011228167767 2.784706973673 - H 1.663128370368 5.686998340596 3.130381117447 - H 2.659721328394 5.306531429441 1.893985965664 - O 10.262864742466 5.548805003571 11.360725453725 - H 10.424041748648 4.666485986338 11.802918991113 - H 9.436479204754 5.494708086386 10.800225647804 - O 5.937092785694 12.752770338234 7.554822749656 - H 6.459679552548 12.731874699056 8.407152758147 - H 6.560379344025 12.890048310674 6.784973290144 - O 1.052476316752 3.192494253568 0.284763135867 - H 1.009686510209 3.892635795528 0.997483876183 - H 1.385134340137 3.601676794269 -0.564888471374 - O 11.621014134223 7.899470257763 6.835708666826 - H 10.723243819476 8.290315257093 7.038806299646 - H 12.107936378358 8.496446358905 6.198114886544 - O 3.255054397643 5.532098285916 13.500752220167 - H 3.169785700155 4.860242146843 12.764995074351 - H 3.889107504717 6.253294143532 13.221731148935 - Ar 1.43 3.54 6.24 - Ar 4.43 10.54 9.24 - Ar 11.43 3.54 6.24 - Ar 11.43 3.54 2.24 - Ar 2.43 5.54 6.24 - Ar 10.43 5.54 5.24 + O 11.667599837210 7.964352234664 0.059453614019 + H 10.873359634781 8.005423314626 0.665667823055 + H 11.364979095795 7.770411108906 -0.873716837951 + O 2.314161441602 5.011228167767 2.784706973673 + H 1.663128370368 5.686998340596 3.130381117447 + H 2.659721328394 5.306531429441 1.893985965664 + O 10.262864742466 5.548805003571 11.360725453725 + H 10.424041748648 4.666485986338 11.802918991113 + H 9.436479204754 5.494708086386 10.800225647804 + O 5.937092785694 12.752770338234 7.554822749656 + H 6.459679552548 12.731874699056 8.407152758147 + H 6.560379344025 12.890048310674 6.784973290144 + O 1.052476316752 3.192494253568 0.284763135867 + H 1.009686510209 3.892635795528 0.997483876183 + H 1.385134340137 3.601676794269 -0.564888471374 + O 11.621014134223 7.899470257763 6.835708666826 + H 10.723243819476 8.290315257093 7.038806299646 + H 12.107936378358 8.496446358905 6.198114886544 + O 3.255054397643 5.532098285916 13.500752220167 + H 3.169785700155 4.860242146843 12.764995074351 + H 3.889107504717 6.253294143532 13.221731148935 + Ar 1.43 3.54 6.24 + Ar 4.43 10.54 9.24 + Ar 11.43 3.54 6.24 + Ar 11.43 3.54 2.24 + Ar 2.43 5.54 6.24 + Ar 10.43 5.54 5.24 &END COORD &TOPOLOGY CONNECTIVITY MOL_SET &MOL_SET &MOLECULE - NMOL 7 CONN_FILE_NAME topology_fist_WAT.psf - &END + NMOL 7 + &END MOLECULE &MOLECULE - NMOL 6 CONN_FILE_NAME topology_fist_ARG.psf - &END - &END - &END + NMOL 6 + &END MOLECULE + &END MOL_SET + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_MC - RUN_TYPE MC - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MC - ENSEMBLE TRADITIONAL - TEMPERATURE 298.0 - IPRINT 24 - LBIAS yes - LSTOP no - NMOVES 50 - NSTEP 1 - PRESSURE 1.013 - RESTART no - RESTART_FILE_NAME mc_restart_1 - ETA 0.0 0.0 - VIRIAL_TEMPS 300.0 - &MOVE_PROBABILITIES - PMSWAP 0.0 - PMTRAION 0.33 - PMTRANS 0.67 - PMVOLUME 0.0 - PMHMC 0.0 - PMAVBMC 0.0 - &MOL_PROBABILITIES - PMAVBMC_MOL 0.5 1.0 - PMSWAP_MOL 0.5 1.0 - PMTRAION_MOL 1.0 1.0 - PMTRANS_MOL 0.5 1.0 - PMROT_MOL 1.0 1.0 - &END MOL_PROBABILITIES - &BOX_PROBABILITIES - PMVOL_BOX 1.0 - PMHMC_BOX 1.0 - &END BOX_PROBABILITIES - &END MOVE_PROBABILITIES - &MOVE_UPDATES - IUPTRANS 100 - IUPVOLUME 100 - &END MOVE_UPDATES - &MAX_DISPLACEMENTS - &MOL_DISPLACEMENTS - RMDIHEDRAL 3.0 1.0 - RMANGLE 10.0 5.0 - RMBOND 0.074 0.07 - RMROT 26.0 16.0 - RMTRANS 0.58 0.55 - &END MOL_DISPLACEMENTS - &BOX_DISPLACEMENTS - RMVOLUME 500.0 - &END BOX_DISPLACEMENTS - &END MAX_DISPLACEMENTS - &AVBMC - AVBMC_ATOM 1 1 - AVBMC_RMIN 1.0 1.0 - AVBMC_RMAX 5.0 5.0 - PBIAS 0.5 0.5 - &END AVBMC - &END MC -&END MOTION diff --git a/tests/MC/regtest/hmc.inp b/tests/MC/regtest/hmc.inp index e055b21620..5498e0057d 100644 --- a/tests/MC/regtest/hmc.inp +++ b/tests/MC/regtest/hmc.inp @@ -1,23 +1,117 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ARGON_HMC + RUN_TYPE MC +&END GLOBAL + +&MOTION + &MC + ENSEMBLE TRADITIONAL + ETA 0.0 + IPRINT 5 + LBIAS no + LSTOP yes + NMOVES 1 + NSTEP 10 + NVIRIAL 10 + PRESSURE 1.013 + RESTART no + RESTART_FILE_NAME mc_restart_1 + TEMPERATURE 70.0 + VIRIAL_TEMPS 373.0 550.0 + &AVBMC + AVBMC_ATOM 1 + AVBMC_RMAX 5.0 + AVBMC_RMIN 1.0 + PBIAS 0.5 + &END AVBMC + &MAX_DISPLACEMENTS + &BOX_DISPLACEMENTS + RMVOLUME 500.0 + &END BOX_DISPLACEMENTS + &MOL_DISPLACEMENTS + RMANGLE 10.0 + RMBOND 0.074 + RMDIHEDRAL 3.0 + RMROT 26.0 + RMTRANS 0.58 + &END MOL_DISPLACEMENTS + &END MAX_DISPLACEMENTS + &MOVE_PROBABILITIES + PMAVBMC 0.0 + PMHMC 1.0 + PMSWAP 0.0 + PMTRAION 0.0 + PMTRANS 0.0 + PMVOLUME 0.0 + &BOX_PROBABILITIES + PMHMC_BOX 1.0 + PMVOL_BOX 1.0 + &END BOX_PROBABILITIES + &MOL_PROBABILITIES + PMAVBMC_MOL 1.0 + PMROT_MOL 1.0 + PMSWAP_MOL 1.0 + PMTRAION_MOL 1.0 + PMTRANS_MOL 1.0 + &END MOL_PROBABILITIES + &END MOVE_PROBABILITIES + &MOVE_UPDATES + IUPTRANS 100 + IUPVOLUME 100 + &END MOVE_UPDATES + &END MC + &MD + ENSEMBLE NVE + STEPS 20 + TEMPERATURE 70.0 + TIMESTEP 30.0 + &PRINT + &ENERGY + &EACH + MD 20 + &END EACH + &END ENERGY + &END PRINT + &END MD + &PRINT + &RESTART + &EACH + MD 20 + &END EACH + &END RESTART + &TRAJECTORY + &EACH + MD 20 + &END EACH + &END TRAJECTORY + &VELOCITIES + &EACH + MD 20 + &END EACH + &END VELOCITIES + &END PRINT +&END MOTION &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &SPLINE - EMAX_SPLINE 1000000.0 - &END &CHARGE ATOM Ar CHARGE 0.0 &END CHARGE &NONBONDED &LENNARD-JONES - ATOMS Ar Ar + ATOMS Ar Ar EPSILON 114.98 - SIGMA 3.4 RCUT 17.0 + SIGMA 3.4 &END LENNARD-JONES &END NONBONDED + &SPLINE + EMAX_SPLINE 1000000.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD @@ -30,1192 +124,1099 @@ ABC 36.4725257 36.4725257 36.4725257 &END CELL &COORD -Ar 19.4011 12.7247 20.3114 -Ar 10.8409 34.6074 15.1609 -Ar 11.9614 23.7141 4.3930 -Ar 14.4487 6.4748 13.8530 -Ar 16.9010 19.4856 22.9489 -Ar 11.2420 34.9831 21.4633 -Ar 8.6170 28.0040 32.9723 -Ar 8.1074 24.5435 11.4120 -Ar 12.4555 7.6907 32.2034 -Ar 4.8355 28.8214 9.4589 -Ar 18.3594 8.3384 4.0392 -Ar 18.5416 25.0903 20.4931 -Ar 25.4921 35.6996 11.5849 -Ar 31.1923 12.4535 16.3252 -Ar 33.4717 8.8716 31.4569 -Ar 23.3132 1.6130 19.3175 -Ar 14.4129 20.4047 5.1556 -Ar 5.9455 25.8901 22.9029 -Ar 17.9798 18.1791 36.0355 -Ar 33.3867 8.7958 35.2230 -Ar 23.0158 7.4130 26.5273 -Ar 22.3014 6.1130 35.7290 -Ar 9.3391 2.6904 7.3858 -Ar 2.2816 19.5466 17.8350 -Ar 34.8713 32.3399 16.6647 -Ar 31.6745 27.9901 18.1579 -Ar 6.5134 25.4207 1.3542 -Ar 28.1386 4.0476 4.8123 -Ar 16.9529 29.5430 20.9334 -Ar 30.5497 5.4745 26.4848 -Ar 5.1594 5.3940 2.2124 -Ar 29.7711 15.5770 3.4479 -Ar 10.1473 2.8821 30.6781 -Ar 22.7083 16.0812 14.7639 -Ar 14.2553 4.1536 0.9914 -Ar 34.0254 20.4313 25.5413 -Ar 23.8019 4.4020 32.7703 -Ar 20.3799 14.9351 17.3777 -Ar 17.9612 6.7042 12.7546 -Ar 0.0379 13.9538 33.3739 -Ar 8.7597 3.4615 27.4738 -Ar 0.4281 10.1033 8.8558 -Ar 0.6330 29.2984 23.1242 -Ar 35.0481 6.4929 14.2664 -Ar 34.7044 14.8006 23.7584 -Ar 1.4788 34.6118 26.8612 -Ar 4.6879 5.7082 13.2357 -Ar 16.3105 20.8802 9.5557 -Ar 18.3772 4.0180 10.3575 -Ar 28.1080 1.0456 22.1191 -Ar 25.2824 3.5277 21.9851 -Ar 18.8247 32.8237 11.7000 -Ar 16.9882 12.7136 13.7481 -Ar 5.9830 14.4740 10.2808 -Ar 15.8273 2.1771 3.7951 -Ar 9.8312 14.6448 22.0170 -Ar 6.5762 28.5912 20.2593 -Ar 17.5563 5.2886 16.8538 -Ar 14.9090 26.6202 22.2063 -Ar 34.0239 14.2030 36.1083 -Ar 21.3307 25.0903 9.9213 -Ar 0.5903 32.0706 2.4770 -Ar 16.3274 35.8355 33.1307 -Ar 5.4088 15.6991 35.0261 -Ar 35.6133 2.7079 23.3248 -Ar 12.2337 19.2947 17.9670 -Ar 2.3945 21.3840 21.7038 -Ar 2.8917 25.9300 2.0355 -Ar 23.8944 0.6850 8.6553 -Ar 10.2278 26.8696 13.3658 -Ar 8.3640 4.6155 4.4198 -Ar 19.6683 1.9866 17.9327 -Ar 19.8133 31.8542 19.3303 -Ar 31.2849 19.1758 31.7200 -Ar 28.9382 3.6831 14.9321 -Ar 4.1016 14.5105 13.0980 -Ar 7.6523 11.0461 16.8000 -Ar 13.0461 22.0446 15.7089 -Ar 6.9319 12.4413 13.2073 -Ar 16.4759 21.4315 13.4488 -Ar 34.4399 23.6401 27.3351 -Ar 20.4759 15.1227 31.2229 -Ar 21.7132 26.2658 13.8644 -Ar 5.8833 32.2813 19.9233 -Ar 25.5821 27.1094 16.7924 -Ar 11.9107 33.0100 18.3758 -Ar 3.5963 11.5025 10.9951 -Ar 10.7740 35.2455 33.8300 -Ar 3.6094 29.5778 33.3478 -Ar 33.0857 3.4714 34.8708 -Ar 15.2455 10.9716 3.1064 -Ar 16.7046 30.7694 24.4229 -Ar 1.1648 6.9355 22.3268 -Ar 0.1535 0.7726 8.3305 -Ar 3.1409 14.7908 27.9077 -Ar 0.4675 2.0274 34.7078 -Ar 35.8593 12.2913 20.0726 -Ar 29.5194 26.4862 31.4083 -Ar 33.4790 33.4772 21.5929 -Ar 16.5114 35.9441 10.8206 -Ar 5.5643 5.4177 26.8666 -Ar 17.1807 9.4188 19.4202 -Ar 27.2901 9.7223 30.7647 -Ar 16.0745 23.4517 7.1588 -Ar 19.8467 31.3986 22.9430 -Ar 21.0866 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2.4584 35.6776 29.9373 + Ar 14.2052 32.6962 22.9514 + Ar 15.9432 12.7276 20.7944 + Ar 16.0143 29.2990 2.9239 + Ar 8.2647 5.2723 0.3029 + Ar 25.5541 20.6583 28.6061 + Ar 30.8066 12.2411 30.1778 + Ar 8.5686 24.6884 20.8369 + Ar 4.7904 29.9624 17.4471 + Ar 14.5474 10.7367 17.0826 + Ar 13.5193 19.8491 35.7061 + Ar 31.5228 25.4768 27.7904 + Ar 30.7692 30.5782 32.3946 + Ar 3.2569 5.3597 35.6285 + Ar 5.7880 8.3633 4.6729 + Ar 2.7421 16.8664 10.9312 + Ar 35.5749 4.8685 26.5282 + Ar 2.7778 27.0243 25.3802 + Ar 0.7477 12.2945 2.1477 + Ar 0.2467 24.3601 0.5001 + Ar 10.3427 21.8459 34.7643 + Ar 14.5141 2.3319 25.1374 + Ar 34.6950 9.0493 4.1856 + Ar 25.7130 5.7600 24.9967 + Ar 27.2715 20.8153 7.3120 + Ar 7.9391 10.8877 31.5341 + Ar 30.6349 27.4120 9.7359 + Ar 0.6792 12.9952 14.8270 + Ar 15.3803 7.6623 34.5454 + Ar 15.8765 33.2624 18.9043 + Ar 10.8877 23.4513 23.8493 + Ar 13.1202 29.2147 8.5751 + Ar 10.9464 17.0430 11.1363 + Ar 27.7106 8.4983 23.6944 + Ar 29.9750 9.5192 33.0442 + Ar 0.1906 35.0444 21.3079 + Ar 1.6966 12.6885 30.6277 + Ar 27.8396 16.0819 23.2756 + Ar 32.1443 5.3917 32.2051 + Ar 31.5181 35.4995 2.9053 + Ar 4.4905 10.8044 7.8697 + Ar 17.2710 12.0823 31.6150 + Ar 27.8843 28.6943 22.3989 + Ar 14.4976 17.0453 19.5827 + Ar 32.1694 2.6238 14.0001 + Ar 16.1688 22.9968 23.1369 + Ar 3.3503 32.6406 4.6550 + Ar 11.3135 10.1300 2.7793 + Ar 16.3574 2.5077 31.1426 + Ar 32.6373 19.7231 34.9956 + Ar 12.4532 31.1716 1.3997 + Ar 27.4245 17.4663 20.1276 + Ar 33.6319 18.0289 28.8934 + Ar 18.0068 20.4715 26.2701 + Ar 31.5994 7.2053 5.3526 + Ar 36.0517 20.7149 28.9019 + Ar 26.2811 16.6746 29.1188 + Ar 14.5069 6.7058 20.8398 + Ar 33.0311 7.2007 28.2690 + Ar 33.9536 21.2551 6.1064 + Ar 21.9857 8.4961 1.8332 + Ar 16.3267 12.6816 8.0059 + Ar 36.0947 1.6141 28.0019 + Ar 31.3455 27.5122 22.1313 + Ar 14.9836 25.3662 30.4542 + Ar 13.3172 21.1924 21.9883 + Ar 9.8964 17.5972 31.3300 + Ar 17.9339 16.0539 19.9246 + Ar 27.5705 14.9898 8.3412 + Ar 29.2165 19.6741 35.0441 + Ar 20.0194 31.8943 14.9067 + Ar 11.0392 33.3065 3.9443 + Ar 32.1195 28.1444 29.9691 + Ar 19.7818 10.2008 12.2017 + Ar 7.2736 24.6902 14.7115 + Ar 7.3380 35.0349 21.6423 + Ar 18.1263 12.2122 4.7582 + Ar 18.3419 0.8858 21.5507 + Ar 17.0735 8.8079 15.6105 + Ar 25.3449 14.6261 20.6767 + Ar 11.4199 11.4198 32.4918 + Ar 9.8133 29.3050 27.0977 + Ar 1.9156 9.1230 4.0012 + Ar 31.4123 21.3736 13.7315 + Ar 27.8706 31.0989 25.8237 + Ar 29.0086 34.2587 27.6836 + Ar 6.4769 14.2102 5.7917 + Ar 32.3153 1.6506 10.3568 + Ar 12.7818 1.8330 28.1417 + Ar 14.2379 25.7997 34.0532 + Ar 29.7938 18.8523 27.9127 + Ar 24.7353 18.4062 5.9007 + Ar 1.3519 29.1004 9.7400 + Ar 25.5516 24.3936 30.4111 + Ar 9.7709 13.2691 9.1536 + Ar 29.2232 26.6831 2.0399 + Ar 13.2990 22.0878 26.7074 + Ar 25.0911 26.9575 7.1094 + Ar 28.8755 29.1818 28.4763 + Ar 21.4794 1.9378 22.3424 + Ar 25.0268 33.7052 7.4806 + Ar 13.5307 28.5124 28.8744 + Ar 8.5840 1.1247 10.6832 + Ar 15.6445 9.7845 23.5329 + Ar 32.0719 1.0500 32.5734 + Ar 15.6764 30.0800 35.6051 + Ar 1.8914 18.6144 1.9410 + Ar 18.2334 7.6663 22.1283 + Ar 8.7038 23.0188 28.0363 + Ar 15.4374 7.5466 1.7029 + Ar 3.8235 26.6924 31.2613 + Ar 19.2463 4.2513 20.5261 + Ar 10.6787 1.6070 13.7251 + Ar 24.4252 5.6837 9.2578 + Ar 8.3845 21.9484 4.3317 &END COORD &TOPOLOGY CONNECTIVITY MOL_SET &MOL_SET &MOLECULE - NMOL 1084 CONN_FILE_NAME topology_fist_ARG.psf - &END - &END - &END + NMOL 1084 + &END MOLECULE + &END MOL_SET + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ARGON_HMC - RUN_TYPE MC - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MC - ENSEMBLE TRADITIONAL - TEMPERATURE 70.0 - IPRINT 5 - LBIAS no - LSTOP yes - NMOVES 1 - NSTEP 10 - PRESSURE 1.013 - RESTART no - RESTART_FILE_NAME mc_restart_1 - ETA 0.0 - VIRIAL_TEMPS 373.0 550.0 - NVIRIAL 10 - &MOVE_PROBABILITIES - PMSWAP 0.0 - PMTRAION 0.0 - PMTRANS 0.0 - PMVOLUME 0.0 - PMHMC 1.0 - PMAVBMC 0.0 - &MOL_PROBABILITIES - PMAVBMC_MOL 1.0 - PMSWAP_MOL 1.0 - PMTRAION_MOL 1.0 - PMTRANS_MOL 1.0 - PMROT_MOL 1.0 - &END MOL_PROBABILITIES - &BOX_PROBABILITIES - PMVOL_BOX 1.0 - PMHMC_BOX 1.0 - &END BOX_PROBABILITIES - &END MOVE_PROBABILITIES - &MOVE_UPDATES - IUPTRANS 100 - IUPVOLUME 100 - &END MOVE_UPDATES - &MAX_DISPLACEMENTS - &MOL_DISPLACEMENTS - RMDIHEDRAL 3.0 - RMANGLE 10.0 - RMBOND 0.074 - RMROT 26.0 - RMTRANS 0.58 - &END MOL_DISPLACEMENTS - &BOX_DISPLACEMENTS - RMVOLUME 500.0 - &END BOX_DISPLACEMENTS - &END MAX_DISPLACEMENTS - &AVBMC - AVBMC_ATOM 1 - AVBMC_RMIN 1.0 - AVBMC_RMAX 5.0 - PBIAS 0.5 - &END AVBMC - &END MC - &MD - ENSEMBLE NVE - STEPS 20 - TIMESTEP 30.0 - TEMPERATURE 70.0 - &PRINT - &ENERGY - &EACH - MD 20 - &END - &END - &END PRINT - &END MD - &PRINT - &VELOCITIES - &EACH - MD 20 - &END - &END - &TRAJECTORY - &EACH - MD 20 - &END - &END - &RESTART - &EACH - MD 20 - &END - &END - &END -&END MOTION diff --git a/tests/MC/regtest/virial.inp b/tests/MC/regtest/virial.inp index be758abb53..c8618bc8aa 100644 --- a/tests/MC/regtest/virial.inp +++ b/tests/MC/regtest/virial.inp @@ -1,16 +1,87 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_MC + RUN_TYPE MC +&END GLOBAL + +&MOTION + &MC + ENSEMBLE VIRIAL + ETA 0.0 + IPRINT 24 + LBIAS no + LSTOP no + NMOVES 1 + NSTEP 1000 + NVIRIAL 10 + PRESSURE 1.013 + RESTART no + RESTART_FILE_NAME mc_restart_1 + TEMPERATURE 300.0 + VIRIAL_TEMPS 373.0 550.0 + &AVBMC + AVBMC_ATOM 1 + AVBMC_RMAX 5.0 + AVBMC_RMIN 1.0 + PBIAS 0.5 + &END AVBMC + &MAX_DISPLACEMENTS + &BOX_DISPLACEMENTS + RMVOLUME 500.0 + &END BOX_DISPLACEMENTS + &MOL_DISPLACEMENTS + RMANGLE 10.0 + RMBOND 0.074 + RMDIHEDRAL 3.0 + RMROT 26.0 + RMTRANS 0.58 + &END MOL_DISPLACEMENTS + &END MAX_DISPLACEMENTS + &MOVE_PROBABILITIES + PMAVBMC 0.0 + PMHMC 0.0 + PMSWAP 0.0 + PMTRAION 0.33 + PMTRANS 0.67 + PMVOLUME 0.0 + &BOX_PROBABILITIES + PMHMC_BOX 1.0 + PMVOL_BOX 1.0 + &END BOX_PROBABILITIES + &MOL_PROBABILITIES + PMAVBMC_MOL 1.0 + PMROT_MOL 1.0 + PMSWAP_MOL 1.0 + PMTRAION_MOL 1.0 + PMTRANS_MOL 1.0 + &END MOL_PROBABILITIES + &END MOVE_PROBABILITIES + &MOVE_UPDATES + IUPTRANS 100 + IUPVOLUME 100 + &END MOVE_UPDATES + &END MC +&END MOTION + #CPQA INCLUDE MC_Fist_box2.inp #CPQA DEPENDS canonical_bias.inp # this dependency rule is fake: the reason is that MC is the only module as of Today that writes # hard-coded output files, which are then read in the subsequent steps. Once modernized, these # dependencies for CPQA can be deleted. - &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &SPLINE - EMAX_SPLINE 1000000.0 - &END + &BEND + ATOMS H O H + K 0.0 + THETA0 1.82422 + &END BEND + &BOND + ATOMS O H + K 0.0 + R0 0.97572 + &END BOND &CHARGE ATOM O CHARGE -0.8476 @@ -19,42 +90,35 @@ ATOM H CHARGE 0.4238 &END CHARGE - &BOND - ATOMS O H - K 0.0 - R0 0.97572 - &END BOND - &BEND - ATOMS H O H - K 0.0 - THETA0 1.82422 - &END BEND &NONBONDED &LENNARD-JONES - ATOMS O O + ATOMS O O EPSILON 78.19580 - SIGMA 3.1655 RCUT 12.0 + SIGMA 3.1655 &END LENNARD-JONES &LENNARD-JONES - ATOMS O H + ATOMS O H EPSILON 55.927 - SIGMA 3.1655 RCUT 12.0 + SIGMA 3.1655 &END LENNARD-JONES &LENNARD-JONES - ATOMS H H + ATOMS H H EPSILON 40.0 - SIGMA 3.1655 RCUT 12.0 + SIGMA 3.1655 &END LENNARD-JONES &END NONBONDED + &SPLINE + EMAX_SPLINE 1000000.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .23 EWALD_ACCURACY 1.0E-2 + EWALD_TYPE ewald GMAX 11 &END EWALD &END POISSON @@ -64,84 +128,21 @@ ABC 25.0 25.0 25.0 &END CELL &COORD - O 6.1371705951283127E-02 8.5534046517078618E-03 1.8293898158102066E-02 - H -0.7328684964777168 4.9624484613707789E-02 0.6245081071941021 - H -0.2412490354637161 -0.1853877211062920 -0.9148765538118979 - O 1.9821399442533735 -1.3955838951399494E-02 4.8581708214512430E-02 - H 1.7295128292790302 0.9079406026278909 -0.2451639160661367 - H 1.5155567986974116 -0.6864276564780587 -0.5259453918775836 + O 6.1371705951283127E-02 8.5534046517078618E-03 1.8293898158102066E-02 + H -0.7328684964777168 4.9624484613707789E-02 0.6245081071941021 + H -0.2412490354637161 -0.1853877211062920 -0.9148765538118979 + O 1.9821399442533735 -1.3955838951399494E-02 4.8581708214512430E-02 + H 1.7295128292790302 0.9079406026278909 -0.2451639160661367 + H 1.5155567986974116 -0.6864276564780587 -0.5259453918775836 &END COORD &TOPOLOGY CONNECTIVITY MOL_SET &MOL_SET &MOLECULE - NMOL 2 CONN_FILE_NAME topology_fist_WAT.psf - &END - &END - &END + NMOL 2 + &END MOLECULE + &END MOL_SET + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_MC - RUN_TYPE MC - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MC - ENSEMBLE VIRIAL - TEMPERATURE 300.0 - IPRINT 24 - LBIAS no - LSTOP no - NMOVES 1 - NSTEP 1000 - PRESSURE 1.013 - RESTART no - RESTART_FILE_NAME mc_restart_1 - ETA 0.0 - VIRIAL_TEMPS 373.0 550.0 - NVIRIAL 10 - &MOVE_PROBABILITIES - PMSWAP 0.0 - PMTRAION 0.33 - PMTRANS 0.67 - PMVOLUME 0.0 - PMHMC 0.0 - PMAVBMC 0.0 - &MOL_PROBABILITIES - PMAVBMC_MOL 1.0 - PMSWAP_MOL 1.0 - PMTRAION_MOL 1.0 - PMTRANS_MOL 1.0 - PMROT_MOL 1.0 - &END MOL_PROBABILITIES - &BOX_PROBABILITIES - PMVOL_BOX 1.0 - PMHMC_BOX 1.0 - &END BOX_PROBABILITIES - &END MOVE_PROBABILITIES - &MOVE_UPDATES - IUPTRANS 100 - IUPVOLUME 100 - &END MOVE_UPDATES - &MAX_DISPLACEMENTS - &MOL_DISPLACEMENTS - RMDIHEDRAL 3.0 - RMANGLE 10.0 - RMBOND 0.074 - RMROT 26.0 - RMTRANS 0.58 - &END MOL_DISPLACEMENTS - &BOX_DISPLACEMENTS - RMVOLUME 500.0 - &END BOX_DISPLACEMENTS - &END MAX_DISPLACEMENTS - &AVBMC - AVBMC_ATOM 1 - AVBMC_RMIN 1.0 - AVBMC_RMAX 5.0 - PBIAS 0.5 - &END AVBMC - &END MC -&END MOTION diff --git a/tests/NEB/regtest-1/2gly_B-NEB.inp b/tests/NEB/regtest-1/2gly_B-NEB.inp index ac05c8aa35..f379e4d10f 100644 --- a/tests/NEB/regtest-1/2gly_B-NEB.inp +++ b/tests/NEB/regtest-1/2gly_B-NEB.inp @@ -1,29 +1,91 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT 2gly_B-NEB + RUN_TYPE BAND +&END GLOBAL + +&MOTION + &BAND + BAND_TYPE B-NEB + K_SPRING 0.05 + NPROC_REP 1 + NUMBER_OF_REPLICA 5 + ROTATE_FRAMES T + &CONVERGENCE_CONTROL + #MAX_DR 0.01 + MAX_FORCE 0.001 + #RMS_DR 0.02 + RMS_FORCE 0.0005 + &END CONVERGENCE_CONTROL + &CONVERGENCE_INFO + &END CONVERGENCE_INFO + &OPTIMIZE_BAND + OPT_TYPE MD + &MD + MAX_STEPS 20 + TEMPERATURE 100.0 + TIMESTEP 0.5 + &VEL_CONTROL + ANNEALING 0.95 + PROJ_VELOCITY_VERLET T + &END VEL_CONTROL + #&TEMP_CONTROL + # TEMPeRATURE 100.0 + # TEMP_TOL 50. + # TEMP_TOL_STEPS 100 + #&END + &END MD + &END OPTIMIZE_BAND + &PROGRAM_RUN_INFO + &END PROGRAM_RUN_INFO + &REPLICA + COORD_FILE_NAME ../amber/MOL.0.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.1.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.2.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.3.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.4.xyz + &END REPLICA + &END BAND + &PRINT + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../amber/mol.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../amber/mol.pot &SPLINE EMAX_ACCURACY 500.0 - EMAX_SPLINE 1.0E10 + EMAX_SPLINE 1.0E10 EPS_SPLINE 1.0E-6 R0_NB [bohr] 0.0001 - RCUT_NB 20.0 - &END + RCUT_NB 20.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 29 &END EWALD &END POISSON &PRINT &FF_INFO SPLINE_INFO - &END - &END + &END FF_INFO + &END PRINT &END MM &SUBSYS &CELL @@ -31,70 +93,10 @@ &END CELL &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../amber/mol.pdb - COORDINATE PDB CONNECTIVITY UPSF - CONN_FILE_NAME ../amber/mol.psf + CONN_FILE_NAME ../amber/mol.psf + COORDINATE PDB + COORD_FILE_NAME ../amber/mol.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT 2gly_B-NEB - PRINT_LEVEL LOW - RUN_TYPE BAND -&END GLOBAL -&MOTION - &PRINT - &VELOCITIES OFF - &END - &END - &BAND - NPROC_REP 1 - BAND_TYPE B-NEB - NUMBER_OF_REPLICA 5 - K_SPRING 0.05 - &CONVERGENCE_CONTROL - #MAX_DR 0.01 - MAX_FORCE 0.001 - #RMS_DR 0.02 - RMS_FORCE 0.0005 - &END - ROTATE_FRAMES T - &OPTIMIZE_BAND - OPT_TYPE MD - &MD - TIMESTEP 0.5 - TEMPERATURE 100.0 - MAX_STEPS 20 - &VEL_CONTROL - ANNEALING 0.95 - PROJ_VELOCITY_VERLET T - &END - #&TEMP_CONTROL - # TEMPeRATURE 100.0 - # TEMP_TOL 50. - # TEMP_TOL_STEPS 100 - #&END - &END - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.0.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.1.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.2.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.3.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.4.xyz - &END - &PROGRAM_RUN_INFO - &END - &CONVERGENCE_INFO - &END - &END BAND -&END MOTION diff --git a/tests/NEB/regtest-1/2gly_CI-NEB.inp b/tests/NEB/regtest-1/2gly_CI-NEB.inp index 57621d3587..bf97a3b9e4 100644 --- a/tests/NEB/regtest-1/2gly_CI-NEB.inp +++ b/tests/NEB/regtest-1/2gly_CI-NEB.inp @@ -1,29 +1,94 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT 2gly_CI-NEB + RUN_TYPE BAND +&END GLOBAL + +&MOTION + &BAND + BAND_TYPE CI-NEB + K_SPRING 0.05 + NPROC_REP 1 + NUMBER_OF_REPLICA 5 + ROTATE_FRAMES T + &CI_NEB + NSTEPS_IT 5 + &END CI_NEB + &CONVERGENCE_CONTROL + #MAX_DR 0.01 + MAX_FORCE 0.001 + #RMS_DR 0.02 + RMS_FORCE 0.0005 + &END CONVERGENCE_CONTROL + &CONVERGENCE_INFO + &END CONVERGENCE_INFO + &OPTIMIZE_BAND + OPT_TYPE MD + &MD + MAX_STEPS 20 + TEMPERATURE 100.0 + TIMESTEP 0.5 + &TEMP_CONTROL + TEMPERATURE 100.0 + TEMP_TOL 50. + TEMP_TOL_STEPS 10 + &END TEMP_CONTROL + &VEL_CONTROL + ANNEALING 0.95 + PROJ_VELOCITY_VERLET T + &END VEL_CONTROL + &END MD + &END OPTIMIZE_BAND + &PROGRAM_RUN_INFO + &END PROGRAM_RUN_INFO + &REPLICA + COORD_FILE_NAME ../amber/MOL.0.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.1.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.2.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.3.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.4.xyz + &END REPLICA + &END BAND + &PRINT + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../amber/mol.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../amber/mol.pot &SPLINE EMAX_ACCURACY 500.0 - EMAX_SPLINE 1.0E10 + EMAX_SPLINE 1.0E10 EPS_SPLINE 1.0E-6 R0_NB [bohr] 0.0001 - RCUT_NB 20.0 - &END + RCUT_NB 20.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 29 &END EWALD &END POISSON &PRINT &FF_INFO SPLINE_INFO - &END - &END + &END FF_INFO + &END PRINT &END MM &SUBSYS &CELL @@ -31,73 +96,10 @@ &END CELL &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../amber/mol.pdb - COORDINATE PDB CONNECTIVITY UPSF - CONN_FILE_NAME ../amber/mol.psf + CONN_FILE_NAME ../amber/mol.psf + COORDINATE PDB + COORD_FILE_NAME ../amber/mol.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT 2gly_CI-NEB - PRINT_LEVEL LOW - RUN_TYPE BAND -&END GLOBAL -&MOTION - &PRINT - &VELOCITIES OFF - &END - &END - &BAND - NPROC_REP 1 - BAND_TYPE CI-NEB - NUMBER_OF_REPLICA 5 - K_SPRING 0.05 - &CONVERGENCE_CONTROL - #MAX_DR 0.01 - MAX_FORCE 0.001 - #RMS_DR 0.02 - RMS_FORCE 0.0005 - &END - ROTATE_FRAMES T - &CI_NEB - NSTEPS_IT 5 - &END - &OPTIMIZE_BAND - OPT_TYPE MD - &MD - TIMESTEP 0.5 - TEMPERATURE 100.0 - MAX_STEPS 20 - &VEL_CONTROL - ANNEALING 0.95 - PROJ_VELOCITY_VERLET T - &END - &TEMP_CONTROL - TEMPeRATURE 100.0 - TEMP_TOL 50. - TEMP_TOL_STEPS 10 - &END - &END - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.0.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.1.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.2.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.3.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.4.xyz - &END - &PROGRAM_RUN_INFO - &END - &CONVERGENCE_INFO - &END - &END BAND -&END MOTION diff --git a/tests/NEB/regtest-1/2gly_EB-NEB.inp b/tests/NEB/regtest-1/2gly_EB-NEB.inp index da8d435052..307ce38317 100644 --- a/tests/NEB/regtest-1/2gly_EB-NEB.inp +++ b/tests/NEB/regtest-1/2gly_EB-NEB.inp @@ -1,29 +1,91 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT 2gly_EB-NEB + RUN_TYPE BAND +&END GLOBAL + +&MOTION + &BAND + BAND_TYPE EB + K_SPRING 0.04 + NPROC_REP 1 + NUMBER_OF_REPLICA 10 + ROTATE_FRAMES F + &CONVERGENCE_CONTROL + #MAX_DR 0.01 + MAX_FORCE 0.001 + #RMS_DR 0.02 + RMS_FORCE 0.0005 + &END CONVERGENCE_CONTROL + &CONVERGENCE_INFO + &END CONVERGENCE_INFO + &OPTIMIZE_BAND + OPT_TYPE MD + &MD + MAX_STEPS 10 + TEMPERATURE 100.0 + TIMESTEP 0.5 + &TEMP_CONTROL + TEMPERATURE 100.0 + TEMP_TOL 50. + TEMP_TOL_STEPS 100 + &END TEMP_CONTROL + &VEL_CONTROL + ANNEALING 0.999 + PROJ_VELOCITY_VERLET F + &END VEL_CONTROL + &END MD + &END OPTIMIZE_BAND + &PROGRAM_RUN_INFO + &END PROGRAM_RUN_INFO + &REPLICA + COORD_FILE_NAME ../amber/MOL.0.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.1.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.2.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.3.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.4.xyz + &END REPLICA + &END BAND + &PRINT + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../amber/mol.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../amber/mol.pot &SPLINE EMAX_ACCURACY 500.0 - EMAX_SPLINE 1.0E10 + EMAX_SPLINE 1.0E10 EPS_SPLINE 1.0E-6 R0_NB [bohr] 0.0001 - RCUT_NB 20.0 - &END + RCUT_NB 20.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 29 &END EWALD &END POISSON &PRINT &FF_INFO SPLINE_INFO - &END - &END + &END FF_INFO + &END PRINT &END MM &SUBSYS &CELL @@ -31,70 +93,10 @@ &END CELL &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../amber/mol.pdb - COORDINATE PDB CONNECTIVITY UPSF - CONN_FILE_NAME ../amber/mol.psf + CONN_FILE_NAME ../amber/mol.psf + COORDINATE PDB + COORD_FILE_NAME ../amber/mol.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT 2gly_EB-NEB - PRINT_LEVEL LOW - RUN_TYPE BAND -&END GLOBAL -&MOTION - &PRINT - &VELOCITIES OFF - &END - &END - &BAND - NPROC_REP 1 - BAND_TYPE EB - NUMBER_OF_REPLICA 10 - K_SPRING 0.04 - &CONVERGENCE_CONTROL - #MAX_DR 0.01 - MAX_FORCE 0.001 - #RMS_DR 0.02 - RMS_FORCE 0.0005 - &END - ROTATE_FRAMES F - &OPTIMIZE_BAND - OPT_TYPE MD - &MD - TIMESTEP 0.5 - TEMPERATURE 100.0 - MAX_STEPS 10 - &VEL_CONTROL - ANNEALING 0.999 - PROJ_VELOCITY_VERLET F - &END - &TEMP_CONTROL - TEMPeRATURE 100.0 - TEMP_TOL 50. - TEMP_TOL_STEPS 100 - &END - &END - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.0.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.1.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.2.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.3.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.4.xyz - &END - &PROGRAM_RUN_INFO - &END - &CONVERGENCE_INFO - &END - &END BAND -&END MOTION diff --git a/tests/NEB/regtest-1/2gly_IT-NEB.inp b/tests/NEB/regtest-1/2gly_IT-NEB.inp index 0d219330ab..86b9893cbd 100644 --- a/tests/NEB/regtest-1/2gly_IT-NEB.inp +++ b/tests/NEB/regtest-1/2gly_IT-NEB.inp @@ -1,29 +1,91 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT 2gly_IT-NEB + RUN_TYPE BAND +&END GLOBAL + +&MOTION + &BAND + BAND_TYPE IT-NEB + K_SPRING 0.05 + NPROC_REP 1 + NUMBER_OF_REPLICA 5 + ROTATE_FRAMES T + &CONVERGENCE_CONTROL + #MAX_DR 0.01 + MAX_FORCE 0.001 + #RMS_DR 0.02 + RMS_FORCE 0.0005 + &END CONVERGENCE_CONTROL + &CONVERGENCE_INFO + &END CONVERGENCE_INFO + &OPTIMIZE_BAND + OPT_TYPE MD + &MD + MAX_STEPS 10 + TEMPERATURE 100.0 + TIMESTEP 0.5 + &VEL_CONTROL + ANNEALING 0.95 + PROJ_VELOCITY_VERLET T + &END VEL_CONTROL + #&TEMP_CONTROL + # TEMPeRATURE 100.0 + # TEMP_TOL 50. + # TEMP_TOL_STEPS 100 + #&END + &END MD + &END OPTIMIZE_BAND + &PROGRAM_RUN_INFO + &END PROGRAM_RUN_INFO + &REPLICA + COORD_FILE_NAME ../amber/MOL.0.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.1.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.2.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.3.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.4.xyz + &END REPLICA + &END BAND + &PRINT + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../amber/mol.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../amber/mol.pot &SPLINE EMAX_ACCURACY 500.0 - EMAX_SPLINE 1.0E10 + EMAX_SPLINE 1.0E10 EPS_SPLINE 1.0E-6 R0_NB [bohr] 0.0001 - RCUT_NB 20.0 - &END + RCUT_NB 20.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 29 &END EWALD &END POISSON &PRINT &FF_INFO SPLINE_INFO - &END - &END + &END FF_INFO + &END PRINT &END MM &SUBSYS &CELL @@ -31,70 +93,10 @@ &END CELL &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../amber/mol.pdb - COORDINATE PDB CONNECTIVITY UPSF - CONN_FILE_NAME ../amber/mol.psf + CONN_FILE_NAME ../amber/mol.psf + COORDINATE PDB + COORD_FILE_NAME ../amber/mol.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT 2gly_IT-NEB - PRINT_LEVEL LOW - RUN_TYPE BAND -&END GLOBAL -&MOTION - &PRINT - &VELOCITIES OFF - &END - &END - &BAND - NPROC_REP 1 - BAND_TYPE IT-NEB - NUMBER_OF_REPLICA 5 - K_SPRING 0.05 - &CONVERGENCE_CONTROL - #MAX_DR 0.01 - MAX_FORCE 0.001 - #RMS_DR 0.02 - RMS_FORCE 0.0005 - &END - ROTATE_FRAMES T - &OPTIMIZE_BAND - OPT_TYPE MD - &MD - TIMESTEP 0.5 - TEMPERATURE 100.0 - MAX_STEPS 10 - &VEL_CONTROL - ANNEALING 0.95 - PROJ_VELOCITY_VERLET T - &END - #&TEMP_CONTROL - # TEMPeRATURE 100.0 - # TEMP_TOL 50. - # TEMP_TOL_STEPS 100 - #&END - &END - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.0.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.1.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.2.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.3.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.4.xyz - &END - &PROGRAM_RUN_INFO - &END - &CONVERGENCE_INFO - &END - &END BAND -&END MOTION diff --git a/tests/NEB/regtest-2/2gly_DIIS-DNEB.inp b/tests/NEB/regtest-2/2gly_DIIS-DNEB.inp index 4cf259e274..c66561be15 100644 --- a/tests/NEB/regtest-2/2gly_DIIS-DNEB.inp +++ b/tests/NEB/regtest-2/2gly_DIIS-DNEB.inp @@ -1,29 +1,83 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT 2gly_DIIS-DNEB + RUN_TYPE BAND +&END GLOBAL + +&MOTION + &BAND + BAND_TYPE D-NEB + K_SPRING 0.05 + NPROC_REP 1 + #NUMBER_OF_REPLICA 10 + NUMBER_OF_REPLICA 11 + ROTATE_FRAMES F + &CONVERGENCE_CONTROL + #MAX_DR 0.01 + MAX_FORCE 0.001 + #RMS_DR 0.02 + RMS_FORCE 0.0005 + &END CONVERGENCE_CONTROL + &CONVERGENCE_INFO + &END CONVERGENCE_INFO + &OPTIMIZE_BAND + OPT_TYPE DIIS + &DIIS + MAX_STEPS 20 + NO_LS + N_DIIS 3 + &END DIIS + &END OPTIMIZE_BAND + &PROGRAM_RUN_INFO + &END PROGRAM_RUN_INFO + &REPLICA + COORD_FILE_NAME ../amber/MOL.0.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.1.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.2.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.3.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.4.xyz + &END REPLICA + &END BAND + &PRINT + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../amber/mol.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../amber/mol.pot &SPLINE EMAX_ACCURACY 1.0 - EMAX_SPLINE 1.0E10 + EMAX_SPLINE 1.0E10 EPS_SPLINE 1.0E-4 R0_NB [bohr] 0.0001 - RCUT_NB 20.0 - &END + RCUT_NB 20.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 29 &END EWALD &END POISSON &PRINT &FF_INFO SPLINE_INFO - &END - &END + &END FF_INFO + &END PRINT &END MM &SUBSYS &CELL @@ -31,62 +85,10 @@ &END CELL &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../amber/mol.pdb - COORDINATE PDB CONNECTIVITY UPSF - CONN_FILE_NAME ../amber/mol.psf + CONN_FILE_NAME ../amber/mol.psf + COORDINATE PDB + COORD_FILE_NAME ../amber/mol.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT 2gly_DIIS-DNEB - PRINT_LEVEL LOW - RUN_TYPE BAND -&END GLOBAL -&MOTION - &PRINT - &VELOCITIES OFF - &END - &END - &BAND - NPROC_REP 1 - BAND_TYPE D-NEB - #NUMBER_OF_REPLICA 10 - NUMBER_OF_REPLICA 11 - K_SPRING 0.05 - &CONVERGENCE_CONTROL - #MAX_DR 0.01 - MAX_FORCE 0.001 - #RMS_DR 0.02 - RMS_FORCE 0.0005 - &END - ROTATE_FRAMES F - &OPTIMIZE_BAND - OPT_TYPE DIIS - &DIIS - MAX_STEPS 20 - N_DIIS 3 - NO_LS - &END - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.0.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.1.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.2.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.3.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.4.xyz - &END - &PROGRAM_RUN_INFO - &END - &CONVERGENCE_INFO - &END - &END BAND -&END MOTION diff --git a/tests/NEB/regtest-2/2gly_DIIS-NEB.inp b/tests/NEB/regtest-2/2gly_DIIS-NEB.inp index 2faefb0e4b..15cbf7ec20 100644 --- a/tests/NEB/regtest-2/2gly_DIIS-NEB.inp +++ b/tests/NEB/regtest-2/2gly_DIIS-NEB.inp @@ -1,29 +1,84 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT 2gly_DIIS-NEB + RUN_TYPE BAND +&END GLOBAL + +&MOTION + &BAND + BAND_TYPE EB + K_SPRING 0.05 + NPROC_REP 1 + #BAND_TYPE IT-NEB + #NUMBER_OF_REPLICA 10 + NUMBER_OF_REPLICA 11 + ROTATE_FRAMES F + &CONVERGENCE_CONTROL + #MAX_DR 0.01 + MAX_FORCE 0.001 + #RMS_DR 0.02 + RMS_FORCE 0.0005 + &END CONVERGENCE_CONTROL + &CONVERGENCE_INFO + &END CONVERGENCE_INFO + &OPTIMIZE_BAND + OPT_TYPE DIIS + &DIIS + MAX_STEPS 20 + NO_LS + N_DIIS 3 + &END DIIS + &END OPTIMIZE_BAND + &PROGRAM_RUN_INFO + &END PROGRAM_RUN_INFO + &REPLICA + COORD_FILE_NAME ../amber/MOL.0.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.1.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.2.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.3.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.4.xyz + &END REPLICA + &END BAND + &PRINT + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../amber/mol.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../amber/mol.pot &SPLINE EMAX_ACCURACY 1.0 - EMAX_SPLINE 1.0E10 + EMAX_SPLINE 1.0E10 EPS_SPLINE 1.0E-4 - R0_NB [bohr] 0.0001 - RCUT_NB 20.0 - &END + R0_NB [bohr] 0.0001 + RCUT_NB 20.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 29 &END EWALD &END POISSON &PRINT &FF_INFO SPLINE_INFO - &END - &END + &END FF_INFO + &END PRINT &END MM &SUBSYS &CELL @@ -31,63 +86,10 @@ &END CELL &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../amber/mol.pdb - COORDINATE PDB CONNECTIVITY UPSF - CONN_FILE_NAME ../amber/mol.psf + CONN_FILE_NAME ../amber/mol.psf + COORDINATE PDB + COORD_FILE_NAME ../amber/mol.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT 2gly_DIIS-NEB - PRINT_LEVEL LOW - RUN_TYPE BAND -&END GLOBAL -&MOTION - &PRINT - &VELOCITIES OFF - &END - &END - &BAND - NPROC_REP 1 - BAND_TYPE EB - #BAND_TYPE IT-NEB - #NUMBER_OF_REPLICA 10 - NUMBER_OF_REPLICA 11 - K_SPRING 0.05 - &CONVERGENCE_CONTROL - #MAX_DR 0.01 - MAX_FORCE 0.001 - #RMS_DR 0.02 - RMS_FORCE 0.0005 - &END - ROTATE_FRAMES F - &OPTIMIZE_BAND - OPT_TYPE DIIS - &DIIS - MAX_STEPS 20 - N_DIIS 3 - NO_LS - &END - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.0.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.1.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.2.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.3.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.4.xyz - &END - &PROGRAM_RUN_INFO - &END - &CONVERGENCE_INFO - &END - &END BAND -&END MOTION diff --git a/tests/NEB/regtest-2/2gly_DIIS-OEP-NEB.inp b/tests/NEB/regtest-2/2gly_DIIS-OEP-NEB.inp index 862817c770..d256200bd0 100644 --- a/tests/NEB/regtest-2/2gly_DIIS-OEP-NEB.inp +++ b/tests/NEB/regtest-2/2gly_DIIS-OEP-NEB.inp @@ -1,29 +1,84 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT 2gly_DIIS-OEP-NEB + RUN_TYPE BAND +&END GLOBAL + +&MOTION + &BAND + BAND_TYPE EB + K_SPRING 0.05 + NPROC_REP 1 + NUMBER_OF_REPLICA 5 + ROTATE_FRAMES T + &CONVERGENCE_CONTROL + #MAX_DR 0.01 + MAX_FORCE 0.001 + #RMS_DR 0.02 + RMS_FORCE 0.0005 + &END CONVERGENCE_CONTROL + &CONVERGENCE_INFO + &END CONVERGENCE_INFO + &OPTIMIZE_BAND + OPTIMIZE_END_POINTS + OPT_TYPE DIIS + &DIIS + MAX_SD_STEPS 5 + MAX_STEPS 10 + # &DIIS_INFO SILENT + # &END + &END DIIS + &END OPTIMIZE_BAND + &PROGRAM_RUN_INFO + &END PROGRAM_RUN_INFO + &REPLICA + COORD_FILE_NAME ../amber/MOL.0.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.1.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.2.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.3.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.4.xyz + &END REPLICA + &END BAND + &PRINT + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../amber/mol.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../amber/mol.pot &SPLINE EMAX_ACCURACY 500.0 - EMAX_SPLINE 1.0E10 + EMAX_SPLINE 1.0E10 EPS_SPLINE 1.0E-6 R0_NB [bohr] 0.0001 - RCUT_NB 20.0 - &END + RCUT_NB 20.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 29 &END EWALD &END POISSON &PRINT &FF_INFO SPLINE_INFO - &END - &END + &END FF_INFO + &END PRINT &END MM &SUBSYS &CELL @@ -31,63 +86,10 @@ &END CELL &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../amber/mol.pdb - COORDINATE PDB CONNECTIVITY UPSF - CONN_FILE_NAME ../amber/mol.psf + CONN_FILE_NAME ../amber/mol.psf + COORDINATE PDB + COORD_FILE_NAME ../amber/mol.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT 2gly_DIIS-OEP-NEB - PRINT_LEVEL LOW - RUN_TYPE BAND -&END GLOBAL -&MOTION - &PRINT - &VELOCITIES OFF - &END - &END - &BAND - NPROC_REP 1 - BAND_TYPE EB - NUMBER_OF_REPLICA 5 - K_SPRING 0.05 - &CONVERGENCE_CONTROL - #MAX_DR 0.01 - MAX_FORCE 0.001 - #RMS_DR 0.02 - RMS_FORCE 0.0005 - &END - ROTATE_FRAMES T - &OPTIMIZE_BAND - OPTIMIZE_END_POINTS - OPT_TYPE DIIS - &DIIS - MAX_STEPS 10 - MAX_SD_STEPS 5 -# &DIIS_INFO SILENT -# &END - &END - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.0.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.1.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.2.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.3.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.4.xyz - &END - &PROGRAM_RUN_INFO - &END - &CONVERGENCE_INFO - &END - &END BAND -&END MOTION diff --git a/tests/NEB/regtest-2/2gly_DIIS-SD-2.inp b/tests/NEB/regtest-2/2gly_DIIS-SD-2.inp index a532c4c4ef..7953844eb5 100644 --- a/tests/NEB/regtest-2/2gly_DIIS-SD-2.inp +++ b/tests/NEB/regtest-2/2gly_DIIS-SD-2.inp @@ -1,29 +1,82 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT 2gly_DIIS-SD-2 + RUN_TYPE BAND +&END GLOBAL + +&MOTION + &BAND + BAND_TYPE IT-NEB + K_SPRING 0.05 + NPROC_REP 1 + NUMBER_OF_REPLICA 5 + ROTATE_FRAMES F + &CONVERGENCE_CONTROL + #MAX_DR 0.01 + MAX_FORCE 0.001 + #RMS_DR 0.02 + RMS_FORCE 0.0005 + &END CONVERGENCE_CONTROL + &CONVERGENCE_INFO + &END CONVERGENCE_INFO + &OPTIMIZE_BAND + OPT_TYPE DIIS + &DIIS + CHECK_DIIS .FALSE. + MAX_STEPS 20 + N_DIIS 5 + &END DIIS + &END OPTIMIZE_BAND + &PROGRAM_RUN_INFO + &END PROGRAM_RUN_INFO + &REPLICA + COORD_FILE_NAME ../amber/MOL.0.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.1.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.2.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.3.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.4.xyz + &END REPLICA + &END BAND + &PRINT + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../amber/mol.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../amber/mol.pot &SPLINE EMAX_ACCURACY 500.0 - EMAX_SPLINE 1.0E10 + EMAX_SPLINE 1.0E10 EPS_SPLINE 1.0E-3 R0_NB [bohr] 0.0001 - RCUT_NB 20.0 - &END + RCUT_NB 20.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 29 &END EWALD &END POISSON &PRINT &FF_INFO SPLINE_INFO - &END - &END + &END FF_INFO + &END PRINT &END MM &SUBSYS &CELL @@ -31,61 +84,10 @@ &END CELL &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../amber/mol.pdb - COORDINATE PDB CONNECTIVITY UPSF - CONN_FILE_NAME ../amber/mol.psf + CONN_FILE_NAME ../amber/mol.psf + COORDINATE PDB + COORD_FILE_NAME ../amber/mol.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT 2gly_DIIS-SD-2 - PRINT_LEVEL LOW - RUN_TYPE BAND -&END GLOBAL -&MOTION - &PRINT - &VELOCITIES OFF - &END - &END - &BAND - NPROC_REP 1 - BAND_TYPE IT-NEB - NUMBER_OF_REPLICA 5 - K_SPRING 0.05 - &CONVERGENCE_CONTROL - #MAX_DR 0.01 - MAX_FORCE 0.001 - #RMS_DR 0.02 - RMS_FORCE 0.0005 - &END - ROTATE_FRAMES F - &OPTIMIZE_BAND - OPT_TYPE DIIS - &DIIS - MAX_STEPS 20 - N_DIIS 5 - CHECK_DIIS .FALSE. - &END - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.0.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.1.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.2.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.3.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.4.xyz - &END - &PROGRAM_RUN_INFO - &END - &CONVERGENCE_INFO - &END - &END BAND -&END MOTION diff --git a/tests/NEB/regtest-2/2gly_DIIS-SD-NEB.inp b/tests/NEB/regtest-2/2gly_DIIS-SD-NEB.inp index 9a79301608..3f8f1ad3e7 100644 --- a/tests/NEB/regtest-2/2gly_DIIS-SD-NEB.inp +++ b/tests/NEB/regtest-2/2gly_DIIS-SD-NEB.inp @@ -1,29 +1,80 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT 2gly_DIIS-SD-NEB + RUN_TYPE BAND +&END GLOBAL + +&MOTION + &BAND + BAND_TYPE IT-NEB + K_SPRING 0.05 + NPROC_REP 1 + NUMBER_OF_REPLICA 5 + ROTATE_FRAMES F + &CONVERGENCE_CONTROL + #MAX_DR 0.01 + MAX_FORCE 0.001 + #RMS_DR 0.02 + RMS_FORCE 0.0005 + &END CONVERGENCE_CONTROL + &CONVERGENCE_INFO + &END CONVERGENCE_INFO + &OPTIMIZE_BAND + &DIIS + MAX_SD_STEPS 10 + MAX_STEPS 12 + &END DIIS + &END OPTIMIZE_BAND + &PROGRAM_RUN_INFO + &END PROGRAM_RUN_INFO + &REPLICA + COORD_FILE_NAME ../amber/MOL.0.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.1.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.2.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.3.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.4.xyz + &END REPLICA + &END BAND + &PRINT + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../amber/mol.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../amber/mol.pot &SPLINE EMAX_ACCURACY 500.0 - EMAX_SPLINE 1.0E10 + EMAX_SPLINE 1.0E10 EPS_SPLINE 1.0E-3 R0_NB [bohr] 0.0001 - RCUT_NB 20.0 - &END + RCUT_NB 20.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 29 &END EWALD &END POISSON &PRINT &FF_INFO SPLINE_INFO - &END - &END + &END FF_INFO + &END PRINT &END MM &SUBSYS &CELL @@ -31,59 +82,10 @@ &END CELL &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../amber/mol.pdb - COORDINATE PDB CONNECTIVITY UPSF - CONN_FILE_NAME ../amber/mol.psf + CONN_FILE_NAME ../amber/mol.psf + COORDINATE PDB + COORD_FILE_NAME ../amber/mol.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT 2gly_DIIS-SD-NEB - PRINT_LEVEL LOW - RUN_TYPE BAND -&END GLOBAL -&MOTION - &PRINT - &VELOCITIES OFF - &END - &END - &BAND - NPROC_REP 1 - BAND_TYPE IT-NEB - NUMBER_OF_REPLICA 5 - K_SPRING 0.05 - &CONVERGENCE_CONTROL - #MAX_DR 0.01 - MAX_FORCE 0.001 - #RMS_DR 0.02 - RMS_FORCE 0.0005 - &END - ROTATE_FRAMES F - &OPTIMIZE_BAND - &DIIS - MAX_STEPS 12 - MAX_SD_STEPS 10 - &END - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.0.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.1.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.2.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.3.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.4.xyz - &END - &PROGRAM_RUN_INFO - &END - &CONVERGENCE_INFO - &END - &END BAND -&END MOTION diff --git a/tests/NEB/regtest-2/2gly_DIIS-SM.inp b/tests/NEB/regtest-2/2gly_DIIS-SM.inp index f6879c9418..477054775f 100644 --- a/tests/NEB/regtest-2/2gly_DIIS-SM.inp +++ b/tests/NEB/regtest-2/2gly_DIIS-SM.inp @@ -1,29 +1,84 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT 2gly_DIIS-SM + RUN_TYPE BAND +&END GLOBAL + +&MOTION + &BAND + BAND_TYPE SM + NPROC_REP 1 + #NUMBER_OF_REPLICA 10 + NUMBER_OF_REPLICA 11 + ROTATE_FRAMES F + &CONVERGENCE_CONTROL + #MAX_DR 0.01 + MAX_FORCE 0.001 + #RMS_DR 0.02 + RMS_FORCE 0.0005 + &END CONVERGENCE_CONTROL + &CONVERGENCE_INFO + &END CONVERGENCE_INFO + &OPTIMIZE_BAND + OPT_TYPE DIIS + &DIIS + MAX_STEPS 20 + MAX_STEPSIZE 1.0 + NO_LS + N_DIIS 3 + STEPSIZE 0.5 + &END DIIS + &END OPTIMIZE_BAND + &PROGRAM_RUN_INFO + &END PROGRAM_RUN_INFO + &REPLICA + COORD_FILE_NAME ../amber/MOL.0.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.1.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.2.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.3.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.4.xyz + &END REPLICA + &END BAND + &PRINT + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../amber/mol.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../amber/mol.pot &SPLINE EMAX_ACCURACY 1.0 - EMAX_SPLINE 1.0E10 + EMAX_SPLINE 1.0E10 EPS_SPLINE 1.0E-4 - R0_NB [bohr] 0.0001 - RCUT_NB 20.0 - &END + R0_NB [bohr] 0.0001 + RCUT_NB 20.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 29 &END EWALD &END POISSON &PRINT &FF_INFO SPLINE_INFO - &END - &END + &END FF_INFO + &END PRINT &END MM &SUBSYS &CELL @@ -31,63 +86,10 @@ &END CELL &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../amber/mol.pdb - COORDINATE PDB CONNECTIVITY UPSF - CONN_FILE_NAME ../amber/mol.psf + CONN_FILE_NAME ../amber/mol.psf + COORDINATE PDB + COORD_FILE_NAME ../amber/mol.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT 2gly_DIIS-SM - PRINT_LEVEL LOW - RUN_TYPE BAND -&END GLOBAL -&MOTION - &PRINT - &VELOCITIES OFF - &END - &END - &BAND - NPROC_REP 1 - BAND_TYPE SM - #NUMBER_OF_REPLICA 10 - NUMBER_OF_REPLICA 11 - &CONVERGENCE_CONTROL - #MAX_DR 0.01 - MAX_FORCE 0.001 - #RMS_DR 0.02 - RMS_FORCE 0.0005 - &END - ROTATE_FRAMES F - &OPTIMIZE_BAND - OPT_TYPE DIIS - &DIIS - MAX_STEPS 20 - N_DIIS 3 - NO_LS - STEPSIZE 0.5 - MAX_STEPSIZE 1.0 - &END - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.0.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.1.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.2.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.3.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.4.xyz - &END - &PROGRAM_RUN_INFO - &END - &CONVERGENCE_INFO - &END - &END BAND -&END MOTION diff --git a/tests/NEB/regtest-3/2gly_IT-NEB-res.inp b/tests/NEB/regtest-3/2gly_IT-NEB-res.inp index 3b10583f64..b8abf7acc3 100644 --- a/tests/NEB/regtest-3/2gly_IT-NEB-res.inp +++ b/tests/NEB/regtest-3/2gly_IT-NEB-res.inp @@ -1,31 +1,96 @@ -#CPQA DEPENDS 2gly_IT-NEB.inp +&GLOBAL + PRINT_LEVEL LOW + PROJECT GLYGLY + RUN_TYPE BAND +&END GLOBAL +&EXT_RESTART + RESTART_FILE_NAME GLYGLY-1.restart +&END EXT_RESTART + +&MOTION + &BAND + BAND_TYPE IT-NEB + K_SPRING 0.05 + NPROC_REP 1 + NUMBER_OF_REPLICA 5 + ROTATE_FRAMES T + &CONVERGENCE_CONTROL + #MAX_DR 0.01 + MAX_FORCE 0.001 + #RMS_DR 0.02 + RMS_FORCE 0.0005 + &END CONVERGENCE_CONTROL + &CONVERGENCE_INFO + &END CONVERGENCE_INFO + &OPTIMIZE_BAND + OPT_TYPE MD + &MD + MAX_STEPS 5 + TEMPERATURE 100.0 + TIMESTEP 0.5 + &VEL_CONTROL + ANNEALING 0.95 + PROJ_VELOCITY_VERLET T + &END VEL_CONTROL + #&TEMP_CONTROL + # TEMPeRATURE 100.0 + # TEMP_TOL 50. + # TEMP_TOL_STEPS 100 + #&END + &END MD + &END OPTIMIZE_BAND + &PROGRAM_RUN_INFO + &END PROGRAM_RUN_INFO + &REPLICA + COORD_FILE_NAME ../amber/MOL.0.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.1.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.2.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.3.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.4.xyz + &END REPLICA + &END BAND + &PRINT + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + +#CPQA DEPENDS 2gly_IT-NEB.inp &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../amber/mol.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../amber/mol.pot &SPLINE EMAX_ACCURACY 500.0 - EMAX_SPLINE 1.0E10 + EMAX_SPLINE 1.0E10 EPS_SPLINE 1.0E-6 R0_NB [bohr] 0.0001 - RCUT_NB 20.0 - &END + RCUT_NB 20.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 29 &END EWALD &END POISSON &PRINT &FF_INFO SPLINE_INFO - &END - &END + &END FF_INFO + &END PRINT &END MM &SUBSYS &CELL @@ -33,73 +98,10 @@ &END CELL &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../amber/mol.pdb - COORDINATE PDB CONNECTIVITY UPSF - CONN_FILE_NAME ../amber/mol.psf + CONN_FILE_NAME ../amber/mol.psf + COORDINATE PDB + COORD_FILE_NAME ../amber/mol.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT GLYGLY - RUN_TYPE BAND -&END GLOBAL -&MOTION - &PRINT - &VELOCITIES OFF - &END - &END - &BAND - NPROC_REP 1 - BAND_TYPE IT-NEB - NUMBER_OF_REPLICA 5 - K_SPRING 0.05 - &CONVERGENCE_CONTROL - #MAX_DR 0.01 - MAX_FORCE 0.001 - #RMS_DR 0.02 - RMS_FORCE 0.0005 - &END - ROTATE_FRAMES T - &OPTIMIZE_BAND - OPT_TYPE MD - &MD - TIMESTEP 0.5 - TEMPERATURE 100.0 - MAX_STEPS 5 - &VEL_CONTROL - ANNEALING 0.95 - PROJ_VELOCITY_VERLET T - &END - #&TEMP_CONTROL - # TEMPeRATURE 100.0 - # TEMP_TOL 50. - # TEMP_TOL_STEPS 100 - #&END - &END - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.0.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.1.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.2.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.3.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.4.xyz - &END - &PROGRAM_RUN_INFO - &END - &CONVERGENCE_INFO - &END - &END BAND -&END MOTION -&EXT_RESTART - RESTART_FILE_NAME GLYGLY-1.restart -&END diff --git a/tests/NEB/regtest-3/2gly_IT-NEB.inp b/tests/NEB/regtest-3/2gly_IT-NEB.inp index 90019e1a2f..e81f4c1c34 100644 --- a/tests/NEB/regtest-3/2gly_IT-NEB.inp +++ b/tests/NEB/regtest-3/2gly_IT-NEB.inp @@ -1,30 +1,96 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT GLYGLY + RUN_TYPE BAND +&END GLOBAL + +&MOTION + &BAND + BAND_TYPE IT-NEB + K_SPRING 0.05 + NPROC_REP 1 + NUMBER_OF_REPLICA 5 + ROTATE_FRAMES T + &CONVERGENCE_CONTROL + #MAX_DR 0.01 + MAX_FORCE 0.001 + #RMS_DR 0.02 + RMS_FORCE 0.0005 + &END CONVERGENCE_CONTROL + &CONVERGENCE_INFO + &END CONVERGENCE_INFO + &OPTIMIZE_BAND + OPT_TYPE MD + &MD + MAX_STEPS 5 + TEMPERATURE 100.0 + TIMESTEP 0.5 + &VEL_CONTROL + ANNEALING 0.95 + PROJ_VELOCITY_VERLET T + &END VEL_CONTROL + #&TEMP_CONTROL + # TEMPeRATURE 100.0 + # TEMP_TOL 50. + # TEMP_TOL_STEPS 100 + #&END + &END MD + &END OPTIMIZE_BAND + &PROGRAM_RUN_INFO + &END PROGRAM_RUN_INFO + &REPLICA + COORD_FILE_NAME ../amber/MOL.0.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.1.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.2.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.3.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.4.xyz + &END REPLICA + &END BAND + &PRINT + &RESTART + &EACH + BAND 1 + &END EACH + &END RESTART + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../amber/mol.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../amber/mol.pot &SPLINE EMAX_ACCURACY 500.0 - EMAX_SPLINE 1.0E10 + EMAX_SPLINE 1.0E10 EPS_SPLINE 1.0E-6 R0_NB [bohr] 0.0001 - RCUT_NB 20.0 - &END + RCUT_NB 20.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 29 &END EWALD &END POISSON &PRINT &FF_INFO SPLINE_INFO - &END - &END + &END FF_INFO + &END PRINT &END MM &SUBSYS &CELL @@ -32,75 +98,10 @@ &END CELL &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../amber/mol.pdb - COORDINATE PDB CONNECTIVITY UPSF - CONN_FILE_NAME ../amber/mol.psf + CONN_FILE_NAME ../amber/mol.psf + COORDINATE PDB + COORD_FILE_NAME ../amber/mol.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT GLYGLY - RUN_TYPE BAND -&END GLOBAL -&MOTION - &PRINT - &RESTART - &EACH - BAND 1 - &END - &END - &VELOCITIES OFF - &END - &END - &BAND - NPROC_REP 1 - BAND_TYPE IT-NEB - NUMBER_OF_REPLICA 5 - K_SPRING 0.05 - &CONVERGENCE_CONTROL - #MAX_DR 0.01 - MAX_FORCE 0.001 - #RMS_DR 0.02 - RMS_FORCE 0.0005 - &END - ROTATE_FRAMES T - &OPTIMIZE_BAND - OPT_TYPE MD - &MD - TIMESTEP 0.5 - TEMPERATURE 100.0 - MAX_STEPS 5 - &VEL_CONTROL - ANNEALING 0.95 - PROJ_VELOCITY_VERLET T - &END - #&TEMP_CONTROL - # TEMPeRATURE 100.0 - # TEMP_TOL 50. - # TEMP_TOL_STEPS 100 - #&END - &END - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.0.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.1.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.2.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.3.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.4.xyz - &END - &PROGRAM_RUN_INFO - &END - &CONVERGENCE_INFO - &END - &END BAND -&END MOTION diff --git a/tests/NEB/regtest-4/2gly_IT-NEB-CV-res.inp b/tests/NEB/regtest-4/2gly_IT-NEB-CV-res.inp index 1e0d6775eb..da07cbc7e4 100644 --- a/tests/NEB/regtest-4/2gly_IT-NEB-CV-res.inp +++ b/tests/NEB/regtest-4/2gly_IT-NEB-CV-res.inp @@ -1,127 +1,129 @@ -#CPQA DEPENDS 2gly_IT-NEB-CV.inp +&GLOBAL + PRINT_LEVEL LOW + PROJECT GLYGLY + RUN_TYPE BAND +&END GLOBAL +&EXT_RESTART + RESTART_FILE_NAME GLYGLY-1.restart +&END EXT_RESTART + +&MOTION + &BAND + BAND_TYPE IT-NEB + K_SPRING 0.05 + NPROC_REP 1 + NUMBER_OF_REPLICA 5 + POT_TYPE ME + ROTATE_FRAMES T + USE_COLVARS + &CONVERGENCE_CONTROL + #MAX_DR 0.01 + MAX_FORCE 0.001 + #RMS_DR 0.02 + RMS_FORCE 0.0005 + &END CONVERGENCE_CONTROL + &CONVERGENCE_INFO + &END CONVERGENCE_INFO + &OPTIMIZE_BAND + OPT_TYPE MD + &MD + MAX_STEPS 5 + TEMPERATURE 100.0 + TIMESTEP 0.5 + &VEL_CONTROL + ANNEALING 0.95 + PROJ_VELOCITY_VERLET T + &END VEL_CONTROL + #&TEMP_CONTROL + # TEMPeRATURE 100.0 + # TEMP_TOL 50. + # TEMP_TOL_STEPS 100 + #&END + &END MD + &END OPTIMIZE_BAND + &PROGRAM_RUN_INFO + INITIAL_CONFIGURATION_INFO T + &END PROGRAM_RUN_INFO + &REPLICA + COORD_FILE_NAME ../amber/MOL.0.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.1.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.2.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.3.xyz + &END REPLICA + &REPLICA_INFO + &END REPLICA_INFO + &END BAND + &CONSTRAINT + &COLLECTIVE + COLVAR 1 + MOLECULE 1 + TARGET [deg] 0.0 + &RESTRAINT + K 0.5 + &END RESTRAINT + &END COLLECTIVE + &END CONSTRAINT + &GEO_OPT + MAX_ITER 100 + OPTIMIZER BFGS + &END GEO_OPT + &PRINT + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + +#CPQA DEPENDS 2gly_IT-NEB-CV.inp &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../amber/mol.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../amber/mol.pot &SPLINE EMAX_ACCURACY 500.0 - EMAX_SPLINE 1.0E10 + EMAX_SPLINE 1.0E10 EPS_SPLINE 1.0E-5 R0_NB 0.0001 - RCUT_NB 20.0 - &END + RCUT_NB 20.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 29 &END EWALD &END POISSON &PRINT &FF_INFO SPLINE_INFO - &END - &END + &END FF_INFO + &END PRINT &END MM &SUBSYS &CELL ABC 30.0 30.0 30.0 &END CELL - &TOPOLOGY - CHARGE_BETA - COORD_FILE_NAME ../amber/mol.pdb - COORDINATE PDB - CONNECTIVITY UPSF - CONN_FILE_NAME ../amber/mol.psf - PARA_RES F - &END TOPOLOGY &COLVAR &TORSION ATOMS 9 8 10 11 - &END - &END + &END TORSION + &END COLVAR + &TOPOLOGY + CHARGE_BETA + CONNECTIVITY UPSF + CONN_FILE_NAME ../amber/mol.psf + COORDINATE PDB + COORD_FILE_NAME ../amber/mol.pdb + PARA_RES F + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT GLYGLY - RUN_TYPE BAND -&END GLOBAL -&MOTION - &PRINT - &VELOCITIES OFF - &END - &END - &CONSTRAINT - &COLLECTIVE - TARGET [deg] 0.0 - MOLECULE 1 - COLVAR 1 - &RESTRAINT - K 0.5 - &END - &END COLLECTIVE - &END - &GEO_OPT - MAX_ITER 100 - OPTIMIZER BFGS - &END - &BAND - NPROC_REP 1 - BAND_TYPE IT-NEB - NUMBER_OF_REPLICA 5 - K_SPRING 0.05 - &CONVERGENCE_CONTROL - #MAX_DR 0.01 - MAX_FORCE 0.001 - #RMS_DR 0.02 - RMS_FORCE 0.0005 - &END - ROTATE_FRAMES T - &OPTIMIZE_BAND - OPT_TYPE MD - &MD - TIMESTEP 0.5 - TEMPERATURE 100.0 - MAX_STEPS 5 - &VEL_CONTROL - ANNEALING 0.95 - PROJ_VELOCITY_VERLET T - &END - #&TEMP_CONTROL - # TEMPeRATURE 100.0 - # TEMP_TOL 50. - # TEMP_TOL_STEPS 100 - #&END - &END - &END - USE_COLVARS - POT_TYPE ME - &REPLICA - COORD_FILE_NAME ../amber/MOL.0.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.1.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.2.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.3.xyz - &END - &PROGRAM_RUN_INFO - INITIAL_CONFIGURATION_INFO T - &END - &REPLICA_INFO - &END - &CONVERGENCE_INFO - &END - &END BAND -&END MOTION -&EXT_RESTART - RESTART_FILE_NAME GLYGLY-1.restart -&END diff --git a/tests/NEB/regtest-4/2gly_IT-NEB-CV.inp b/tests/NEB/regtest-4/2gly_IT-NEB-CV.inp index 5778b352f7..a0425e2d7a 100644 --- a/tests/NEB/regtest-4/2gly_IT-NEB-CV.inp +++ b/tests/NEB/regtest-4/2gly_IT-NEB-CV.inp @@ -1,22 +1,99 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT GLYGLY + RUN_TYPE BAND +&END GLOBAL + +&MOTION + &BAND + BAND_TYPE IT-NEB + K_SPRING 0.05 + NPROC_REP 1 + NUMBER_OF_REPLICA 5 + POT_TYPE ME + ROTATE_FRAMES T + USE_COLVARS + &CONVERGENCE_CONTROL + #MAX_DR 0.01 + MAX_FORCE 0.001 + #RMS_DR 0.02 + RMS_FORCE 0.0005 + &END CONVERGENCE_CONTROL + &CONVERGENCE_INFO + &END CONVERGENCE_INFO + &OPTIMIZE_BAND + OPT_TYPE MD + &MD + MAX_STEPS 5 + TEMPERATURE 100.0 + TIMESTEP 0.5 + &VEL_CONTROL + ANNEALING 0.95 + PROJ_VELOCITY_VERLET T + &END VEL_CONTROL + #&TEMP_CONTROL + # TEMPeRATURE 100.0 + # TEMP_TOL 50. + # TEMP_TOL_STEPS 100 + #&END + &END MD + &END OPTIMIZE_BAND + &PROGRAM_RUN_INFO + INITIAL_CONFIGURATION_INFO T + &END PROGRAM_RUN_INFO + &REPLICA + COORD_FILE_NAME ../amber/MOL.0.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.1.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.2.xyz + &END REPLICA + &REPLICA + COORD_FILE_NAME ../amber/MOL.3.xyz + &END REPLICA + &REPLICA_INFO + &END REPLICA_INFO + &END BAND + &CONSTRAINT + &COLLECTIVE + COLVAR 1 + MOLECULE 1 + TARGET [deg] 0.0 + &RESTRAINT + K 0.5 + &END RESTRAINT + &END COLLECTIVE + &END CONSTRAINT + &GEO_OPT + MAX_ITER 100 + OPTIMIZER BFGS + &END GEO_OPT + &PRINT + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - parm_file_name ../amber/mol.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../amber/mol.pot &SPLINE EMAX_ACCURACY 500.0 - EMAX_SPLINE 1.0E10 + EMAX_SPLINE 1.0E10 EPS_SPLINE 1.0E-5 R0_NB 0.0001 - RCUT_NB 20.0 - &END + RCUT_NB 20.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .36 + EWALD_TYPE ewald GMAX 29 &END EWALD &END POISSON @@ -25,94 +102,18 @@ &CELL ABC 30.0 30.0 30.0 &END CELL - &TOPOLOGY - CHARGE_BETA - COORD_FILE_NAME ../amber/mol.pdb - COORDINATE PDB - CONNECTIVITY UPSF - CONN_FILE_NAME ../amber/mol.psf - PARA_RES F - &END TOPOLOGY &COLVAR &TORSION ATOMS 9 8 10 11 - &END - &END + &END TORSION + &END COLVAR + &TOPOLOGY + CHARGE_BETA + CONNECTIVITY UPSF + CONN_FILE_NAME ../amber/mol.psf + COORDINATE PDB + COORD_FILE_NAME ../amber/mol.pdb + PARA_RES F + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT GLYGLY - RUN_TYPE BAND -&END GLOBAL -&MOTION - &PRINT - &VELOCITIES OFF - &END - &END - &CONSTRAINT - &COLLECTIVE - TARGET [deg] 0.0 - MOLECULE 1 - COLVAR 1 - &RESTRAINT - K 0.5 - &END - &END COLLECTIVE - &END - &GEO_OPT - MAX_ITER 100 - OPTIMIZER BFGS - &END - &BAND - NPROC_REP 1 - BAND_TYPE IT-NEB - NUMBER_OF_REPLICA 5 - K_SPRING 0.05 - &CONVERGENCE_CONTROL - #MAX_DR 0.01 - MAX_FORCE 0.001 - #RMS_DR 0.02 - RMS_FORCE 0.0005 - &END - ROTATE_FRAMES T - &OPTIMIZE_BAND - OPT_TYPE MD - &MD - TIMESTEP 0.5 - TEMPERATURE 100.0 - MAX_STEPS 5 - &VEL_CONTROL - ANNEALING 0.95 - PROJ_VELOCITY_VERLET T - &END - #&TEMP_CONTROL - # TEMPeRATURE 100.0 - # TEMP_TOL 50. - # TEMP_TOL_STEPS 100 - #&END - &END - &END - USE_COLVARS - POT_TYPE ME - &REPLICA - COORD_FILE_NAME ../amber/MOL.0.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.1.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.2.xyz - &END - &REPLICA - COORD_FILE_NAME ../amber/MOL.3.xyz - &END - &PROGRAM_RUN_INFO - INITIAL_CONFIGURATION_INFO T - &END - &REPLICA_INFO - &END - &CONVERGENCE_INFO - &END - &END BAND -&END MOTION diff --git a/tests/NEB/regtest-4/NEB-MIXED.inp b/tests/NEB/regtest-4/NEB-MIXED.inp index c37f9a18bd..8b1c167916 100644 --- a/tests/NEB/regtest-4/NEB-MIXED.inp +++ b/tests/NEB/regtest-4/NEB-MIXED.inp @@ -1,1047 +1,1052 @@ -&MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 2 3 -&END - &FORCE_EVAL - METHOD MIXED - &MIXED - &LINEAR - LAMBDA 0.3 - &END - &END - &SUBSYS - &TOPOLOGY - CONNECTIVITY UPSF - CONN_FILE_NAME sample_psf/topo.psf - &END TOPOLOGY - &KIND F3 - ELEMENT FE - &END - &KIND F2 - ELEMENT FE - &END - &CELL - ABC 19.7299995 19.7299995 19.7299995 - &END CELL - &COORD - O 0.5452667 -0.3260423 -0.1309573 - H 1.0216732 0.3503118 -0.6927247 - H 0.3297549 -1.1288455 -0.6868913 - O 3.3386919 -2.6194429 -0.6746731 - H 4.2550735 -2.9181702 -0.4082008 - H 3.2934303 -2.5299318 -1.6696303 - O 2.2071524 -1.6357466 1.8380059 - H 2.4165771 -1.9562308 0.9141922 - H 2.1490760 -2.4187474 2.4573100 - O 1.9597735 2.8916209 2.6789658 - H 2.5586348 3.1396165 1.9174778 - H 2.2371807 2.0036089 3.0456822 - O -0.1841888 4.5323505 -0.2758712 - H -0.6129253 4.1373515 -1.0883744 - H 0.0434898 3.8027275 0.3689646 - O -1.6441346 0.1063547 -2.4611344 - H -1.2739372 -0.6276242 -1.8917230 - H -1.2048746 0.0853202 -3.3592486 - O 1.7445489 0.0300564 -3.5273366 - H 2.0130303 -0.9211178 -3.3750668 - H 2.1461165 0.6076388 -2.8166027 - O 2.8142173 -3.8328180 3.5118492 - H 3.5137391 -3.9851115 4.2100444 - H 2.0259912 -4.4199867 3.6960592 - O -0.6570415 -0.7039469 2.4343464 - H -1.5930719 -0.3531801 2.4058805 - H -0.2616168 -0.6735763 1.5163500 - O -0.3004059 -3.7946129 2.2017982 - H -0.5079198 -2.8181062 2.2598798 - H -0.2767875 -4.0738626 1.2418698 - O -4.3408980 2.9127693 4.4972377 - H -3.4318342 2.7868502 4.1000624 - H -4.4499173 2.3012078 5.2808881 - O 4.7126236 -4.3078232 1.4952512 - H 5.4878426 -4.2351527 2.1227508 - H 3.8742359 -4.0372791 1.9684451 - O -2.1652689 4.7511206 -4.6136398 - H -3.0460997 4.5051541 -4.2091174 - H -1.9889263 4.1692009 -5.4075379 - O 2.9041348 -2.7699120 -3.3320818 - H 3.6827643 -3.2463622 -3.7404099 - H 2.1784940 -3.4280844 -3.1314447 - O 3.9198978 2.9788985 0.8106084 - H 4.3546219 2.0786192 0.8332528 - H 4.5107994 3.6459136 1.2643998 - O -5.3532548 -4.7073016 -4.4187951 - H -5.5490012 -4.9908967 -3.4800417 - H -5.1693845 -5.5146761 -4.9794540 - O -0.5535475 0.4399378 -4.8924699 - H 0.3018571 0.4281786 -4.3746424 - H -0.4797358 -0.1817439 -5.6722546 - O 0.5727751 4.4439344 4.1132898 - H 0.8460187 3.5791492 3.6919999 - H 0.1624043 5.0371451 3.4206879 - O 2.3442979 0.5949942 3.7191322 - H 2.1563275 -0.1300955 3.0566273 - H 1.9710603 0.3372025 4.6103325 - O -0.2622731 -2.8701954 -4.2777767 - H -0.6913587 -3.7660389 -4.3933220 - H 0.0014073 -2.5090251 -5.1722202 - O -5.6632404 0.2374333 0.7382495 - H -6.3637810 -0.3927068 1.0731629 - H -4.7622814 -0.0753395 1.0389931 - O -2.9242394 -3.3997424 2.9602532 - H -1.9722326 -3.7055576 2.9729347 - H -3.2092657 -3.1585443 3.8879302 - O -2.0302980 2.5365939 3.5564666 - H -1.5756495 1.8383847 4.1094580 - H -1.8220474 2.3844121 2.5903025 - O 1.3213593 4.5611110 -2.7946639 - H 0.7601234 3.7807238 -2.5189631 - H 1.0053859 4.9028096 -3.6797647 - O -0.1841894 2.1366735 1.0617703 - H 0.6093670 2.3597240 1.6279130 - H -0.0072237 1.2911261 0.5580508 - O -4.6945047 -0.0537037 -5.5818472 - H -4.3794165 0.1935600 -4.6655612 - H -5.6535182 0.2094709 -5.6868849 - O -3.5061288 -0.9711588 2.0847447 - H -3.2866402 -1.9345045 2.2389865 - H -3.9480090 -0.5953859 2.8993227 - O 2.7793756 1.1336914 -1.3050275 - H 3.3114128 0.6532306 -0.6078227 - H 3.1046073 2.0762029 -1.3818203 - O -4.0865636 1.3096608 -3.1384490 - H -4.8221807 1.4309431 -2.4719965 - H -3.2178853 1.1893522 -2.6579030 - O -0.7759274 2.8643389 -2.4591238 - H -1.0481224 1.9090906 -2.5749307 - H -1.3633324 3.4485724 -3.0191481 - O 3.9588163 3.9195695 -1.8904058 - H 3.0232153 4.2386012 -2.0416343 - H 4.1363449 3.8609974 -0.9080343 - O -0.2833094 -2.5543928 -1.6657813 - H -0.3416132 -3.3898771 -1.1193681 - H -0.0631971 -2.7898705 -2.6124077 - O 10.4102669 -0.3260423 -0.1309573 - H 10.8866730 0.3503118 -0.6927247 - H 10.1947546 -1.1288455 -0.6868913 - O 13.2036915 -2.6194429 -0.6746731 - H 14.1200733 -2.9181702 -0.4082008 - H 13.1584301 -2.5299318 -1.6696303 - O 12.0721521 -1.6357466 1.8380059 - H 12.2815771 -1.9562308 0.9141922 - H 12.0140762 -2.4187474 2.4573100 - O 11.8247738 2.8916209 2.6789658 - H 12.4236345 3.1396165 1.9174778 - H 12.1021805 2.0036089 3.0456822 - O 9.6808109 4.5323505 -0.2758712 - H 9.2520742 4.1373515 -1.0883744 - H 9.9084892 3.8027275 0.3689646 - O 8.2208652 0.1063547 -2.4611344 - H 8.5910625 -0.6276242 -1.8917230 - H 8.6601248 0.0853202 -3.3592486 - O 11.6095486 0.0300564 -3.5273366 - H 11.8780298 -0.9211178 -3.3750668 - H 12.0111160 0.6076388 -2.8166027 - O 12.6792173 -3.8328180 3.5118492 - H 13.3787384 -3.9851115 4.2100444 - H 11.8909912 -4.4199867 3.6960592 - O 9.2079582 -0.7039469 2.4343464 - H 8.2719278 -0.3531801 2.4058805 - H 9.6033831 -0.6735763 1.5163500 - O 9.5645943 -3.7946129 2.2017982 - H 9.3570795 -2.8181062 2.2598798 - H 9.5882120 -4.0738626 1.2418698 - O 5.5241017 2.9127693 4.4972377 - H 6.4331656 2.7868502 4.1000624 - H 5.4150825 2.3012078 5.2808881 - O 14.5776234 -4.3078232 1.4952512 - H 15.3528423 -4.2351527 2.1227508 - H 13.7392359 -4.0372791 1.9684451 - O 7.6997309 4.7511206 -4.6136398 - H 6.8189001 4.5051541 -4.2091174 - H 7.8760734 4.1692009 -5.4075379 - O 12.7691345 -2.7699120 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7.0468936 2.2598798 - H -0.2767875 5.7911372 1.2418698 - O -4.3408980 12.7777691 4.4972377 - H -3.4318342 12.6518497 4.1000624 - H -4.4499173 12.1662073 5.2808881 - O 4.7126236 5.5571766 1.4952512 - H 5.4878426 5.6298470 2.1227508 - H 3.8742359 5.8277206 1.9684451 - O -2.1652689 14.6161203 -4.6136398 - H -3.0460997 14.3701534 -4.2091174 - H -1.9889263 14.0342007 -5.4075379 - O 2.9041348 7.0950880 -3.3320818 - H 3.6827643 6.6186376 -3.7404099 - H 2.1784940 6.4369154 -3.1314447 - O 3.9198978 12.8438988 0.8106084 - H 4.3546219 11.9436188 0.8332528 - H 4.5107994 13.5109138 1.2643998 - O -5.3532548 5.1576982 -4.4187951 - H -5.5490012 4.8741031 -3.4800417 - H -5.1693845 4.3503237 -4.9794540 - O -0.5535475 10.3049374 -4.8924699 - H 0.3018571 10.2931786 -4.3746424 - H -0.4797358 9.6832561 -5.6722546 - O 0.5727751 14.3089342 4.1132898 - H 0.8460187 13.4441490 3.6919999 - H 0.1624043 14.9021454 3.4206879 - O 2.3442979 10.4599943 3.7191322 - H 2.1563275 9.7349043 3.0566273 - H 1.9710603 10.2022018 4.6103325 - O -0.2622731 6.9948044 -4.2777767 - H -0.6913587 6.0989609 -4.3933220 - H 0.0014073 7.3559747 -5.1722202 - O -5.6632404 10.1024332 0.7382495 - H -6.3637810 9.4722929 1.0731629 - H -4.7622814 9.7896605 1.0389931 - O -2.9242394 6.4652576 2.9602532 - H -1.9722326 6.1594419 2.9729347 - H -3.2092657 6.7064552 3.8879302 - O -2.0302980 12.4015942 3.5564666 - H -1.5756495 11.7033844 4.1094580 - H -1.8220474 12.2494116 2.5903025 - O 1.3213593 14.4261112 -2.7946639 - H 0.7601234 13.6457233 -2.5189631 - H 1.0053859 14.7678089 -3.6797647 - O -0.1841894 12.0016727 1.0617703 - H 0.6093670 12.2247238 1.6279130 - H -0.0072237 11.1561260 0.5580508 - O -4.6945047 9.8112965 -5.5818472 - H -4.3794165 10.0585594 -4.6655612 - H -5.6535182 10.0744705 -5.6868849 - O -3.5061288 8.8938408 2.0847447 - H -3.2866402 7.9304953 2.2389865 - H -3.9480090 9.2696142 2.8993227 - O 2.7793756 10.9986916 -1.3050275 - H 3.3114128 10.5182304 -0.6078227 - H 3.1046073 11.9412022 -1.3818203 - O -4.0865636 11.1746607 -3.1384490 - H -4.8221807 11.2959433 -2.4719965 - H -3.2178853 11.0543518 -2.6579030 - O -0.7759274 12.7293386 -2.4591238 - H -1.0481224 11.7740908 -2.5749307 - H -1.3633324 13.3135719 -3.0191481 - O 3.9588163 13.7845688 -1.8904058 - H 3.0232153 14.1036015 -2.0416343 - H 4.1363449 13.7259970 -0.9080343 - O -0.2833094 7.3106070 -1.6657813 - H -0.3416132 6.4751225 -1.1193681 - H -0.0631971 7.0751295 -2.6124077 - O 0.5452667 -0.3260423 9.7340422 - H 1.0216732 0.3503118 9.1722755 - H 0.3297549 -1.1288455 9.1781082 - O 3.3386919 -2.6194429 9.1903267 - H 4.2550735 -2.9181702 9.4567986 - H 3.2934303 -2.5299318 8.1953697 - O 2.2071524 -1.6357466 11.7030058 - H 2.4165771 -1.9562308 10.7791920 - H 2.1490760 -2.4187474 12.3223095 - O 1.9597735 2.8916209 12.5439653 - H 2.5586348 3.1396165 11.7824774 - H 2.2371807 2.0036089 12.9106817 - O -0.1841888 4.5323505 9.5891285 - H -0.6129253 4.1373515 8.7766256 - H 0.0434898 3.8027275 10.2339640 - O -1.6441346 0.1063547 7.4038653 - H -1.2739372 -0.6276242 7.9732766 - H -1.2048746 0.0853202 6.5057511 - O 1.7445489 0.0300564 6.3376632 - H 2.0130303 -0.9211178 6.4899330 - H 2.1461165 0.6076388 7.0483971 - O 2.8142173 -3.8328180 13.3768492 - H 3.5137391 -3.9851115 14.0750446 - H 2.0259912 -4.4199867 13.5610590 - O -0.6570415 -0.7039469 12.2993460 - H -1.5930719 -0.3531801 12.2708797 - H -0.2616168 -0.6735763 11.3813496 - O -0.3004059 -3.7946129 12.0667982 - H -0.5079198 -2.8181062 12.1248798 - H -0.2767875 -4.0738626 11.1068697 - O -4.3408980 2.9127693 14.3622379 - H -3.4318342 2.7868502 13.9650621 - H -4.4499173 2.3012078 15.1458874 - O 4.7126236 -4.3078232 11.3602505 - H 5.4878426 -4.2351527 11.9877510 - H 3.8742359 -4.0372791 11.8334446 - O -2.1652689 4.7511206 5.2513599 - H -3.0460997 4.5051541 5.6558824 - H -1.9889263 4.1692009 4.4574618 - O 2.9041348 -2.7699120 6.5329180 - H 3.6827643 -3.2463622 6.1245899 - H 2.1784940 -3.4280844 6.7335548 - O 3.9198978 2.9788985 10.6756077 - H 4.3546219 2.0786192 10.6982527 - H 4.5107994 3.6459136 11.1293993 - O -5.3532548 -4.7073016 5.4462047 - H -5.5490012 -4.9908967 6.3849583 - H -5.1693845 -5.5146761 4.8855457 - O -0.5535475 0.4399378 4.9725299 - H 0.3018571 0.4281786 5.4903574 - H -0.4797358 -0.1817439 4.1927452 - O 0.5727751 4.4439344 13.9782896 - H 0.8460187 3.5791492 13.5569992 - H 0.1624043 5.0371451 13.2856874 - O 2.3442979 0.5949942 13.5841322 - H 2.1563275 -0.1300955 12.9216270 - H 1.9710603 0.3372025 14.4753323 - O -0.2622731 -2.8701954 5.5872231 - H -0.6913587 -3.7660389 5.4716778 - H 0.0014073 -2.5090251 4.6927795 - O -5.6632404 0.2374333 10.6032495 - H -6.3637810 -0.3927068 10.9381628 - H -4.7622814 -0.0753395 10.9039927 - O -2.9242394 -3.3997424 12.8252525 - H -1.9722326 -3.7055576 12.8379345 - H -3.2092657 -3.1585443 13.7529297 - O -2.0302980 2.5365939 13.4214668 - H -1.5756495 1.8383847 13.9744577 - H -1.8220474 2.3844121 12.4553022 - O 1.3213593 4.5611110 7.0703359 - H 0.7601234 3.7807238 7.3460369 - H 1.0053859 4.9028096 6.1852350 - O -0.1841894 2.1366735 10.9267702 - H 0.6093670 2.3597240 11.4929123 - H -0.0072237 1.2911261 10.4230509 - O -4.6945047 -0.0537037 4.2831526 - H -4.3794165 0.1935600 5.1994386 - H -5.6535182 0.2094709 4.1781149 - O -3.5061288 -0.9711588 11.9497442 - H -3.2866402 -1.9345045 12.1039867 - H -3.9480090 -0.5953859 12.7643223 - O 2.7793756 1.1336914 8.5599728 - H 3.3114128 0.6532306 9.2571774 - H 3.1046073 2.0762029 8.4831791 - O -4.0865636 1.3096608 6.7265511 - H -4.8221807 1.4309431 7.3930035 - H -3.2178853 1.1893522 7.2070971 - O -0.7759274 2.8643389 7.4058762 - H -1.0481224 1.9090906 7.2900691 - H -1.3633324 3.4485724 6.8458519 - O 3.9588163 3.9195695 7.9745941 - H 3.0232153 4.2386012 7.8233652 - H 4.1363449 3.8609974 8.9569654 - O -0.2833094 -2.5543928 8.1992188 - H -0.3416132 -3.3898771 8.7456322 - H -0.0631971 -2.7898705 7.2525921 - O 10.4102669 9.5389576 -0.1309573 - H 10.8866730 10.2153111 -0.6927247 - H 10.1947546 8.7361546 -0.6868913 - O 13.2036915 7.2455568 -0.6746731 - H 14.1200733 6.9468298 -0.4082008 - H 13.1584301 7.3350677 -1.6696303 - O 12.0721521 8.2292528 1.8380059 - H 12.2815771 7.9087691 0.9141922 - H 12.0140762 7.4462523 2.4573100 - O 11.8247738 12.7566204 2.6789658 - H 12.4236345 13.0046158 1.9174778 - H 12.1021805 11.8686085 3.0456822 - O 9.6808109 14.3973503 -0.2758712 - H 9.2520742 14.0023518 -1.0883744 - H 9.9084892 13.6677275 0.3689646 - O 8.2208652 9.9713545 -2.4611344 - H 8.5910625 9.2373753 -1.8917230 - H 8.6601248 9.9503202 -3.3592486 - O 11.6095486 9.8950558 -3.5273366 - H 11.8780298 8.9438820 -3.3750668 - H 12.0111160 10.4726381 -2.8166027 - O 12.6792173 6.0321817 3.5118492 - H 13.3787384 5.8798885 4.2100444 - H 11.8909912 5.4450130 3.6960592 - O 9.2079582 9.1610527 2.4343464 - H 8.2719278 9.5118198 2.4058805 - H 9.6033831 9.1914234 1.5163500 - O 9.5645943 6.0703869 2.2017982 - H 9.3570795 7.0468936 2.2598798 - H 9.5882120 5.7911372 1.2418698 - O 5.5241017 12.7777691 4.4972377 - H 6.4331656 12.6518497 4.1000624 - H 5.4150825 12.1662073 5.2808881 - O 14.5776234 5.5571766 1.4952512 - H 15.3528423 5.6298470 2.1227508 - H 13.7392359 5.8277206 1.9684451 - O 7.6997309 14.6161203 -4.6136398 - H 6.8189001 14.3701534 -4.2091174 - H 7.8760734 14.0342007 -5.4075379 - O 12.7691345 7.0950880 -3.3320818 - H 13.5477638 6.6186376 -3.7404099 - H 12.0434933 6.4369154 -3.1314447 - O 13.7848978 12.8438988 0.8106084 - H 14.2196217 11.9436188 0.8332528 - H 14.3757992 13.5109138 1.2643998 - O 4.5117450 5.1576982 -4.4187951 - H 4.3159986 4.8741031 -3.4800417 - H 4.6956153 4.3503237 -4.9794540 - O 9.3114519 10.3049374 -4.8924699 - H 10.1668568 10.2931786 -4.3746424 - H 9.3852644 9.6832561 -5.6722546 - O 10.4377747 14.3089342 4.1132898 - H 10.7110186 13.4441490 3.6919999 - H 10.0274038 14.9021454 3.4206879 - O 12.2092972 10.4599943 3.7191322 - H 12.0213270 9.7349043 3.0566273 - H 11.8360596 10.2022018 4.6103325 - O 9.6027269 6.9948044 -4.2777767 - H 9.1736412 6.0989609 -4.3933220 - H 9.8664074 7.3559747 -5.1722202 - O 4.2017593 10.1024332 0.7382495 - H 3.5012188 9.4722929 1.0731629 - H 5.1027184 9.7896605 1.0389931 - O 6.9407606 6.4652576 2.9602532 - H 7.8927670 6.1594419 2.9729347 - H 6.6557341 6.7064552 3.8879302 - O 7.8347015 12.4015942 3.5564666 - H 8.2893505 11.7033844 4.1094580 - H 8.0429525 12.2494116 2.5903025 - O 11.1863594 14.4261112 -2.7946639 - H 10.6251230 13.6457233 -2.5189631 - H 10.8703861 14.7678089 -3.6797647 - O 9.6808100 12.0016727 1.0617703 - H 10.4743671 12.2247238 1.6279130 - H 9.8577757 11.1561260 0.5580508 - O 5.1704950 9.8112965 -5.5818472 - H 5.4855833 10.0585594 -4.6655612 - H 4.2114816 10.0744705 -5.6868849 - O 6.3588710 8.8938408 2.0847447 - H 6.5783596 7.9304953 2.2389865 - H 5.9169908 9.2696142 2.8993227 - O 12.6443748 10.9986916 -1.3050275 - H 13.1764126 10.5182304 -0.6078227 - H 12.9696074 11.9412022 -1.3818203 - O 5.7784362 11.1746607 -3.1384490 - H 5.0428190 11.2959433 -2.4719965 - H 6.6471148 11.0543518 -2.6579030 - O 9.0890722 12.7293386 -2.4591238 - H 8.8168774 11.7740908 -2.5749307 - H 8.5016670 13.3135719 -3.0191481 - O 13.8238163 13.7845688 -1.8904058 - H 12.8882151 14.1036015 -2.0416343 - H 14.0013447 13.7259970 -0.9080343 - O 9.5816908 7.3106070 -1.6657813 - H 9.5233870 6.4751225 -1.1193681 - H 9.8018026 7.0751295 -2.6124077 - O 0.5452667 9.5389576 9.7340422 - H 1.0216732 10.2153111 9.1722755 - H 0.3297549 8.7361546 9.1781082 - O 3.3386919 7.2455568 9.1903267 - H 4.2550735 6.9468298 9.4567986 - H 3.2934303 7.3350677 8.1953697 - O 2.2071524 8.2292528 11.7030058 - H 2.4165771 7.9087691 10.7791920 - H 2.1490760 7.4462523 12.3223095 - O 1.9597735 12.7566204 12.5439653 - H 2.5586348 13.0046158 11.7824774 - H 2.2371807 11.8686085 12.9106817 - O -0.1841888 14.3973503 9.5891285 - H -0.6129253 14.0023518 8.7766256 - H 0.0434898 13.6677275 10.2339640 - O -1.6441346 9.9713545 7.4038653 - H -1.2739372 9.2373753 7.9732766 - H -1.2048746 9.9503202 6.5057511 - O 1.7445489 9.8950558 6.3376632 - H 2.0130303 8.9438820 6.4899330 - H 2.1461165 10.4726381 7.0483971 - O 2.8142173 6.0321817 13.3768492 - H 3.5137391 5.8798885 14.0750446 - H 2.0259912 5.4450130 13.5610590 - O -0.6570415 9.1610527 12.2993460 - H -1.5930719 9.5118198 12.2708797 - H -0.2616168 9.1914234 11.3813496 - O -0.3004059 6.0703869 12.0667982 - H -0.5079198 7.0468936 12.1248798 - H -0.2767875 5.7911372 11.1068697 - O -4.3408980 12.7777691 14.3622379 - H -3.4318342 12.6518497 13.9650621 - H -4.4499173 12.1662073 15.1458874 - O 4.7126236 5.5571766 11.3602505 - H 5.4878426 5.6298470 11.9877510 - H 3.8742359 5.8277206 11.8334446 - O -2.1652689 14.6161203 5.2513599 - H -3.0460997 14.3701534 5.6558824 - H -1.9889263 14.0342007 4.4574618 - O 2.9041348 7.0950880 6.5329180 - H 3.6827643 6.6186376 6.1245899 - H 2.1784940 6.4369154 6.7335548 - O 3.9198978 12.8438988 10.6756077 - H 4.3546219 11.9436188 10.6982527 - H 4.5107994 13.5109138 11.1293993 - O -5.3532548 5.1576982 5.4462047 - H -5.5490012 4.8741031 6.3849583 - H -5.1693845 4.3503237 4.8855457 - O -0.5535475 10.3049374 4.9725299 - H 0.3018571 10.2931786 5.4903574 - H -0.4797358 9.6832561 4.1927452 - O 0.5727751 14.3089342 13.9782896 - H 0.8460187 13.4441490 13.5569992 - H 0.1624043 14.9021454 13.2856874 - O 2.3442979 10.4599943 13.5841322 - H 2.1563275 9.7349043 12.9216270 - H 1.9710603 10.2022018 14.4753323 - O -0.2622731 6.9948044 5.5872231 - H -0.6913587 6.0989609 5.4716778 - H 0.0014073 7.3559747 4.6927795 - O -5.6632404 10.1024332 10.6032495 - H -6.3637810 9.4722929 10.9381628 - H -4.7622814 9.7896605 10.9039927 - O -2.9242394 6.4652576 12.8252525 - H -1.9722326 6.1594419 12.8379345 - H -3.2092657 6.7064552 13.7529297 - O -2.0302980 12.4015942 13.4214668 - H -1.5756495 11.7033844 13.9744577 - H -1.8220474 12.2494116 12.4553022 - O 1.3213593 14.4261112 7.0703359 - H 0.7601234 13.6457233 7.3460369 - H 1.0053859 14.7678089 6.1852350 - O -0.1841894 12.0016727 10.9267702 - H 0.6093670 12.2247238 11.4929123 - H -0.0072237 11.1561260 10.4230509 - O -4.6945047 9.8112965 4.2831526 - H -4.3794165 10.0585594 5.1994386 - H 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11.8247738 2.8916209 12.5439653 - H 12.4236345 3.1396165 11.7824774 - H 12.1021805 2.0036089 12.9106817 - O 9.6808109 4.5323505 9.5891285 - H 9.2520742 4.1373515 8.7766256 - H 9.9084892 3.8027275 10.2339640 - O 8.2208652 0.1063547 7.4038653 - H 8.5910625 -0.6276242 7.9732766 - H 8.6601248 0.0853202 6.5057511 - O 11.6095486 0.0300564 6.3376632 - H 11.8780298 -0.9211178 6.4899330 - H 12.0111160 0.6076388 7.0483971 - O 12.6792173 -3.8328180 13.3768492 - H 13.3787384 -3.9851115 14.0750446 - H 11.8909912 -4.4199867 13.5610590 - O 9.2079582 -0.7039469 12.2993460 - H 8.2719278 -0.3531801 12.2708797 - H 9.6033831 -0.6735763 11.3813496 - O 9.5645943 -3.7946129 12.0667982 - H 9.3570795 -2.8181062 12.1248798 - H 9.5882120 -4.0738626 11.1068697 - O 5.5241017 2.9127693 14.3622379 - H 6.4331656 2.7868502 13.9650621 - H 5.4150825 2.3012078 15.1458874 - O 14.5776234 -4.3078232 11.3602505 - H 15.3528423 -4.2351527 11.9877510 - H 13.7392359 -4.0372791 11.8334446 - O 7.6997309 4.7511206 5.2513599 - H 6.8189001 4.5051541 5.6558824 - H 7.8760734 4.1692009 4.4574618 - O 12.7691345 -2.7699120 6.5329180 - H 13.5477638 -3.2463622 6.1245899 - H 12.0434933 -3.4280844 6.7335548 - O 13.7848978 2.9788985 10.6756077 - H 14.2196217 2.0786192 10.6982527 - H 14.3757992 3.6459136 11.1293993 - O 4.5117450 -4.7073016 5.4462047 - H 4.3159986 -4.9908967 6.3849583 - H 4.6956153 -5.5146761 4.8855457 - O 9.3114519 0.4399378 4.9725299 - H 10.1668568 0.4281786 5.4903574 - H 9.3852644 -0.1817439 4.1927452 - O 10.4377747 4.4439344 13.9782896 - H 10.7110186 3.5791492 13.5569992 - H 10.0274038 5.0371451 13.2856874 - O 12.2092972 0.5949942 13.5841322 - H 12.0213270 -0.1300955 12.9216270 - H 11.8360596 0.3372025 14.4753323 - O 9.6027269 -2.8701954 5.5872231 - H 9.1736412 -3.7660389 5.4716778 - H 9.8664074 -2.5090251 4.6927795 - O 4.2017593 0.2374333 10.6032495 - H 3.5012188 -0.3927068 10.9381628 - H 5.1027184 -0.0753395 10.9039927 - O 6.9407606 -3.3997424 12.8252525 - H 7.8927670 -3.7055576 12.8379345 - H 6.6557341 -3.1585443 13.7529297 - O 7.8347015 2.5365939 13.4214668 - H 8.2893505 1.8383847 13.9744577 - H 8.0429525 2.3844121 12.4553022 - O 11.1863594 4.5611110 7.0703359 - H 10.6251230 3.7807238 7.3460369 - H 10.8703861 4.9028096 6.1852350 - O 9.6808100 2.1366735 10.9267702 - H 10.4743671 2.3597240 11.4929123 - H 9.8577757 1.2911261 10.4230509 - O 5.1704950 -0.0537037 4.2831526 - H 5.4855833 0.1935600 5.1994386 - H 4.2114816 0.2094709 4.1781149 - O 6.3588710 -0.9711588 11.9497442 - H 6.5783596 -1.9345045 12.1039867 - H 5.9169908 -0.5953859 12.7643223 - O 12.6443748 1.1336914 8.5599728 - H 13.1764126 0.6532306 9.2571774 - H 12.9696074 2.0762029 8.4831791 - O 5.7784362 1.3096608 6.7265511 - H 5.0428190 1.4309431 7.3930035 - H 6.6471148 1.1893522 7.2070971 - O 9.0890722 2.8643389 7.4058762 - H 8.8168774 1.9090906 7.2900691 - H 8.5016670 3.4485724 6.8458519 - O 13.8238163 3.9195695 7.9745941 - H 12.8882151 4.2386012 7.8233652 - H 14.0013447 3.8609974 8.9569654 - O 9.5816908 -2.5543928 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EPSILON 0.0 - SIGMA 3.30523 - RCUT 11.4 - &END LENNARD-JONES - &LENNARD-JONES - atoms F3 O - EPSILON 35.651 - SIGMA 2.6366 - RCUT 11.4 - &END LENNARD-JONES - &LENNARD-JONES - atoms F3 F3 - EPSILON 16.254 - SIGMA 2.2 - RCUT 11.4 - &END LENNARD-JONES - &LENNARD-JONES - atoms F2 F3 - EPSILON 16.254 - SIGMA 2.2 - RCUT 11.4 - &END LENNARD-JONES - &LENNARD-JONES - atoms F3 H - EPSILON 0.0 - SIGMA 3.30523 - RCUT 11.4 - &END LENNARD-JONES - &LENNARD-JONES - atoms F2 O - EPSILON 35.651 - SIGMA 2.6366 - RCUT 11.4 - &END LENNARD-JONES - &LENNARD-JONES - atoms F2 F2 - EPSILON 16.254 - SIGMA 2.2 - RCUT 11.4 - &END LENNARD-JONES - &LENNARD-JONES - atoms F2 H - EPSILON 0.0 - SIGMA 3.30523 - RCUT 11.4 - &END LENNARD-JONES - &END NONBONDED - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA .5 - GMAX 24 - O_SPLINE 6 - &END EWALD - &END POISSON - &END MM - &END FORCE_EVAL - &FORCE_EVAL - METHOD FIST - &MM - &FORCEFIELD - &BEND - ATOMS H O H - K 0. - THETA0 1.8 - &END BEND - &BOND - ATOMS O H 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&LENNARD-JONES - atoms F2 F2 - EPSILON 16.254 - SIGMA 2.2 - RCUT 11.4 - &END LENNARD-JONES - &LENNARD-JONES - atoms F2 H - EPSILON 0.0 - SIGMA 3.30523 - RCUT 11.4 - &END LENNARD-JONES - &END NONBONDED - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA .5 - GMAX 24 - O_SPLINE 6 - &END EWALD - &END POISSON - &END MM - &END FORCE_EVAL &GLOBAL - PROJECT NEB-MIXED PRINT_LEVEL LOW + PROJECT NEB-MIXED RUN_TYPE BAND &END GLOBAL + &MOTION - &PRINT - &VELOCITIES OFF - &END - &END &BAND - NPROC_REP 2 BAND_TYPE IT-NEB - NUMBER_OF_REPLICA 5 K_SPRING 0.05 + NPROC_REP 2 + NUMBER_OF_REPLICA 5 + ROTATE_FRAMES F &CONVERGENCE_CONTROL #MAX_DR 0.01 MAX_FORCE 0.001 #RMS_DR 0.02 RMS_FORCE 0.0005 - &END - ROTATE_FRAMES F + &END CONVERGENCE_CONTROL + &CONVERGENCE_INFO + &END CONVERGENCE_INFO &OPTIMIZE_BAND &DIIS - MAX_STEPS 1 - MAX_SD_STEPS 10 - &END - &END - &REPLICA - COORD_FILE_NAME Files/test.1.xyz - &END - &REPLICA - COORD_FILE_NAME Files/test.2.xyz - &END - &REPLICA - COORD_FILE_NAME 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SIGMA 3.30523 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON + &EWALD + ALPHA .5 + EWALD_TYPE spme + GMAX 24 + O_SPLINE 6 + &END EWALD + &END POISSON + &END MM +&END FORCE_EVAL diff --git a/tests/NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell-res.inp b/tests/NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell-res.inp index 608ced38b0..b213cbb110 100644 --- a/tests/NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell-res.inp +++ b/tests/NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell-res.inp @@ -1,486 +1,485 @@ #CPQA DEPENDS UO2-2x2x2-CI-NEB-core-shell.inp - &GLOBAL - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - PROJECT UO2-2x2x2-CI-NEB-core-shell - RUN_TYPE band + FLUSH_SHOULD_FLUSH + PRINT_LEVEL low + PROJECT UO2-2x2x2-CI-NEB-core-shell + RUN_TYPE band &END GLOBAL &EXT_RESTART - RESTART_FILE_NAME UO2-2x2x2-CI-NEB-core-shell-1.restart + RESTART_FILE_NAME UO2-2x2x2-CI-NEB-core-shell-1.restart &END EXT_RESTART &MOTION - &BAND - ALIGN_FRAMES no - BAND_TYPE CI-NEB - K_SPRING 0.05 - NPROC_REP 1 - 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REPLICA_INFO + &END BAND + &PRINT + &CELL OFF + &EACH + MD 1 + &END EACH + &END CELL + &RESTART + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD 10 + &END EACH + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &STRESS + &EACH + MD 1 + &END EACH + &END STRESS + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES OFF + &EACH + MD 1 + &END EACH + &END VELOCITIES + &END PRINT &END MOTION &FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &SHELL O - CORE_CHARGE +1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 70.824 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &SHELL U - CORE_CHARGE -2.84 - SHELL_CHARGE +6.84 - MASS_FRACTION 0.01 - SPRING [eV*angstrom^-2] 171.556 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 20908.03 - B [angstrom^-1] 1/0.129629 - C [eV*angstrom^6] 229.04 - R1 [angstrom] 1.17 - R2 [angstrom] 1.62 - R3 [angstrom] 2.84 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 844.41 - B [angstrom^-1] 1/0.425243 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 1/0.129629 + C [eV*angstrom^6] 229.04 + R1 [angstrom] 1.17 + R2 [angstrom] 1.62 + R3 [angstrom] 2.84 + RCUT [angstrom] 5.2 + &END BUCK4RANGES + &WILLIAMS + A [eV] 844.41 + ATOMS O U + B [angstrom^-1] 1/0.425243 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +1.186267 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL + &SHELL U + CORE_CHARGE -2.84 + MASS_FRACTION 0.01 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE +6.84 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA [angstrom^-1] 0.35 + EWALD_TYPE spme + GMAX 16 16 16 + &RS_GRID + DISTRIBUTION_TYPE replicated + &END RS_GRID + &END EWALD + &END POISSON + &PRINT + &FF_INFO OFF + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM &PRINT - &FF_INFO OFF - SPLINE_DATA - SPLINE_INFO - &END FF_INFO + &GRID_INFORMATION OFF + &END GRID_INFORMATION + 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+ O 6.809337 6.809337 4.085602 + O 6.809337 9.533072 1.361868 + O 9.533072 6.809337 1.361868 + O 6.809337 9.533072 4.085602 + O 9.533072 6.809337 4.085602 + O 9.533072 9.533072 1.361868 + O 9.533072 9.533072 4.085602 + U 5.447470 5.447470 5.447470 + U 5.447470 8.171205 8.171205 + U 8.171205 5.447470 8.171205 + U 8.171205 8.171205 5.447470 + O 6.809337 6.809337 6.809337 + O 6.809337 6.809337 9.533072 + O 6.809337 9.533072 6.809337 + O 9.533072 6.809337 6.809337 + O 6.809337 9.533072 9.533072 + O 9.533072 6.809337 9.533072 + O 9.533072 9.533072 6.809337 + O 9.533072 9.533072 9.533072 + &END COORD + &KIND U + &END KIND + &KIND O + &END KIND + &PRINT + &CELL + &END CELL + &KINDS + &END KINDS + &MOLECULES OFF + &END MOLECULES + &END PRINT + &TOPOLOGY OFF + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell.inp b/tests/NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell.inp index 33c5ddb8d3..85a63548b1 100644 --- a/tests/NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell.inp +++ b/tests/NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell.inp @@ -1,480 +1,480 @@ &GLOBAL - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - PROJECT UO2-2x2x2-CI-NEB-core-shell - RUN_TYPE band + FLUSH_SHOULD_FLUSH + PRINT_LEVEL low + PROJECT UO2-2x2x2-CI-NEB-core-shell + RUN_TYPE band &END GLOBAL &MOTION - &BAND - ALIGN_FRAMES no - BAND_TYPE CI-NEB - K_SPRING 0.05 - NPROC_REP 1 - NUMBER_OF_REPLICA 4 - POT_TYPE full - PROC_DIST_TYPE blocked - ROTATE_FRAMES yes - USE_COLVARS no - &CI_NEB - NSTEPS_IT 5 - &END CI_NEB - &CONVERGENCE_CONTROL - MAX_DR 0.003 - MAX_FORCE 0.003 - RMS_DR 0.001 - RMS_FORCE 0.001 - &END CONVERGENCE_CONTROL - &CONVERGENCE_INFO - &END CONVERGENCE_INFO - &OPTIMIZE_BAND - OPTIMIZE_END_POINTS yes - OPT_TYPE DIIS - &DIIS - CHECK_DIIS yes - MAX_SD_STEPS 4 - MAX_STEPS 500 - MAX_STEPSIZE 2.0 - NO_LS no - NP_LS 2 - N_DIIS 4 - STEPSIZE 1.0 - &END DIIS - &END OPTIMIZE_BAND - &PROGRAM_RUN_INFO - INITIAL_CONFIGURATION_INFO yes - &END 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[eV*angstrom^-2] 70.824 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &SHELL U - CORE_CHARGE -2.84 - SHELL_CHARGE +6.84 - MASS_FRACTION 0.01 - SPRING [eV*angstrom^-2] 171.556 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 20908.03 - B [angstrom^-1] 1/0.129629 - C [eV*angstrom^6] 229.04 - R1 [angstrom] 1.17 - R2 [angstrom] 1.62 - R3 [angstrom] 2.84 - RCUT [angstrom] 5.2 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 844.41 - B [angstrom^-1] 1/0.425243 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.2 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA [angstrom^-1] 0.35 - GMAX 16 16 16 - &RS_GRID - DISTRIBUTION_TYPE replicated - &END RS_GRID - &END EWALD - &END POISSON + METHOD Fist + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &NONBONDED + &BUCK4RANGES + A [eV] 20908.03 + ATOMS O O + B [angstrom^-1] 1/0.129629 + C [eV*angstrom^6] 229.04 + R1 [angstrom] 1.17 + R2 [angstrom] 1.62 + R3 [angstrom] 2.84 + RCUT [angstrom] 5.2 + &END BUCK4RANGES + &WILLIAMS + A [eV] 844.41 + ATOMS O U + B [angstrom^-1] 1/0.425243 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &WILLIAMS + A [eV] 0.0 + ATOMS U U + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.2 + &END WILLIAMS + &END NONBONDED + &SHELL O + CORE_CHARGE +1.186267 + MASS_FRACTION 0.1 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE -3.186267 + SPRING [eV*angstrom^-2] 70.824 + &END SHELL + &SHELL U + CORE_CHARGE -2.84 + MASS_FRACTION 0.01 + MAX_DISTANCE [angstrom] 0.5 + SHELL_CHARGE +6.84 + SPRING [eV*angstrom^-2] 171.556 + &END SHELL + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 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&CELL + ABC 10.8949 10.8949 10.8949 + &END CELL + &COORD + U 0.000000 0.000000 0.000000 + U 2.723735 0.000000 2.723735 + U 2.723735 2.723735 0.000000 + O 1.361868 1.361868 1.361868 + O 1.361868 1.361868 4.085602 + O 1.361868 4.085602 1.361868 + O 4.085602 1.361868 1.361868 + O 1.361868 4.085602 4.085602 + O 4.085602 1.361868 4.085602 + O 4.085602 4.085602 1.361868 + O 4.085602 4.085602 4.085602 + U 0.000000 0.000000 5.447470 + U 0.000000 2.723735 8.171205 + U 2.723735 0.000000 8.171205 + U 2.723735 2.723735 5.447470 + O 1.361868 1.361868 6.809337 + O 1.361868 1.361868 9.533072 + O 1.361868 4.085602 6.809337 + O 4.085602 1.361868 6.809337 + O 1.361868 4.085602 9.533072 + O 4.085602 1.361868 9.533072 + O 4.085602 4.085602 6.809337 + O 4.085602 4.085602 9.533072 + U 0.000000 5.447470 0.000000 + U 0.000000 8.171205 2.723735 + U 2.723735 5.447470 2.723735 + U 2.723735 8.171205 0.000000 + O 1.361868 6.809337 1.361868 + O 1.361868 6.809337 4.085602 + O 1.361868 9.533072 1.361868 + O 4.085602 6.809337 1.361868 + O 1.361868 9.533072 4.085602 + O 4.085602 6.809337 4.085602 + O 4.085602 9.533072 1.361868 + O 4.085602 9.533072 4.085602 + U 0.000000 5.447470 5.447470 + U 0.000000 8.171205 8.171205 + U 2.723735 5.447470 8.171205 + U 2.723735 8.171205 5.447470 + O 1.361868 6.809337 6.809337 + O 1.361868 6.809337 9.533072 + O 1.361868 9.533072 6.809337 + O 4.085602 6.809337 6.809337 + O 1.361868 9.533072 9.533072 + O 4.085602 6.809337 9.533072 + O 4.085602 9.533072 6.809337 + O 4.085602 9.533072 9.533072 + U 5.447470 0.000000 0.000000 + U 5.447470 2.723735 2.723735 + U 8.171205 0.000000 2.723735 + U 8.171205 2.723735 0.000000 + O 6.809337 1.361868 1.361868 + O 6.809337 1.361868 4.085602 + O 6.809337 4.085602 1.361868 + O 9.533072 1.361868 1.361868 + O 6.809337 4.085602 4.085602 + O 9.533072 1.361868 4.085602 + O 9.533072 4.085602 1.361868 + O 9.533072 4.085602 4.085602 + U 5.447470 0.000000 5.447470 + U 5.447470 2.723735 8.171205 + U 8.171205 0.000000 8.171205 + U 8.171205 2.723735 5.447470 + O 6.809337 1.361868 6.809337 + O 6.809337 1.361868 9.533072 + O 6.809337 4.085602 6.809337 + O 9.533072 1.361868 6.809337 + O 6.809337 4.085602 9.533072 + O 9.533072 1.361868 9.533072 + O 9.533072 4.085602 6.809337 + O 9.533072 4.085602 9.533072 + U 5.447470 5.447470 0.000000 + U 5.447470 8.171205 2.723735 + U 8.171205 5.447470 2.723735 + U 8.171205 8.171205 0.000000 + O 6.809337 6.809337 1.361868 + O 6.809337 6.809337 4.085602 + O 6.809337 9.533072 1.361868 + O 9.533072 6.809337 1.361868 + O 6.809337 9.533072 4.085602 + O 9.533072 6.809337 4.085602 + O 9.533072 9.533072 1.361868 + O 9.533072 9.533072 4.085602 + U 5.447470 5.447470 5.447470 + U 5.447470 8.171205 8.171205 + U 8.171205 5.447470 8.171205 + U 8.171205 8.171205 5.447470 + O 6.809337 6.809337 6.809337 + O 6.809337 6.809337 9.533072 + O 6.809337 9.533072 6.809337 + O 9.533072 6.809337 6.809337 + O 6.809337 9.533072 9.533072 + O 9.533072 6.809337 9.533072 + O 9.533072 9.533072 6.809337 + O 9.533072 9.533072 9.533072 + &END COORD + &KIND U + &END KIND + &KIND O + &END KIND + &PRINT + &CELL + &END CELL + &KINDS + &END KINDS + &MOLECULES OFF + &END MOLECULES + &END PRINT + &TOPOLOGY OFF + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/NNP/regtest-1/H2O-64_C-NNP_MD-NpT-numeric.inp b/tests/NNP/regtest-1/H2O-64_C-NNP_MD-NpT-numeric.inp index a5230860a3..ea45d3b7bc 100644 --- a/tests/NNP/regtest-1/H2O-64_C-NNP_MD-NpT-numeric.inp +++ b/tests/NNP/regtest-1/H2O-64_C-NNP_MD-NpT-numeric.inp @@ -1,272 +1,15 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT H2O-64_C-NNP_MD-NpT-numeric RUN_TYPE MD - PRINT_LEVEL LOW &END GLOBAL -&FORCE_EVAL - METHOD NNP - STRESS_TENSOR DIAGONAL_NUMERICAL - &NNP - NNP_INPUT_FILE_NAME NNP/bulkH2O-jcp2020-cnnp/nnp-1/input.nn - SCALE_FILE_NAME NNP/bulkH2O-jcp2020-cnnp/nnp-1/scaling.data - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-1/weights - &END MODEL - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-2/weights - &END MODEL - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-3/weights - &END MODEL - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-4/weights - &END MODEL - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-5/weights - &END MODEL - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-6/weights - &END MODEL - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-7/weights - &END MODEL - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-8/weights - &END MODEL - &PRINT - &FORCES_SIGMA - &EACH - MD 1 - &END EACH - &END FORCES_SIGMA - &FORCES - &EACH - MD 1 - &END EACH - &END FORCES - &ENERGIES - &EACH - MD 1 - &END EACH - &END ENERGIES - &END PRINT - &END NNP - &SUBSYS - &COORD - O 1.78547e+01 1.48936e+01 4.30373e+00 - H 1.88171e+01 1.48191e+01 4.30668e+00 - H 1.76046e+01 1.40681e+01 4.71635e+00 - O 5.08473e+00 -2.09187e+00 -1.25202e+01 - H 5.79642e+00 -1.44510e+00 -1.27056e+01 - H 5.42957e+00 -2.91898e+00 -1.21944e+01 - O 4.02996e+00 7.60544e+00 -3.68524e+00 - H 4.27003e+00 6.94768e+00 -4.41446e+00 - H 4.77458e+00 8.28889e+00 -3.67208e+00 - O -1.22265e+01 1.88922e+01 1.22586e+01 - H -1.30864e+01 1.91960e+01 1.25589e+01 - H -1.24514e+01 1.85998e+01 1.13819e+01 - O 1.36461e+00 4.68750e+00 1.60747e+01 - H 7.72200e-01 5.33188e+00 1.57089e+01 - H 9.29141e-01 4.08655e+00 1.67302e+01 - O -3.42189e+00 3.99641e+00 1.25722e+01 - H -2.47934e+00 4.05205e+00 1.23867e+01 - H -3.57781e+00 4.18579e+00 1.34994e+01 - O -1.24581e+01 5.26919e+00 -2.78020e+00 - H -1.16741e+01 4.62996e+00 -2.73820e+00 - H -1.31545e+01 4.83976e+00 -3.28648e+00 - O -1.28746e+01 1.42299e+01 1.09750e+01 - H -1.24085e+01 1.34881e+01 1.12941e+01 - H -1.21702e+01 1.49231e+01 1.07995e+01 - O 1.62166e+01 1.09216e+01 2.09580e+00 - H 1.57766e+01 1.01531e+01 2.51719e+00 - H 1.67008e+01 1.05417e+01 1.31827e+00 - O 1.01736e+01 1.29294e+01 3.09205e+00 - H 1.07736e+01 1.26309e+01 3.73607e+00 - H 9.56179e+00 1.21322e+01 2.94022e+00 - O 7.77605e+00 4.98249e+00 -2.29855e+00 - H 8.07228e+00 4.60108e+00 -1.47153e+00 - H 6.99714e+00 5.40667e+00 -2.04022e+00 - O 1.45828e+01 2.43851e+00 2.33359e+00 - H 1.38598e+01 2.38788e+00 1.70989e+00 - H 1.44095e+01 3.36726e+00 2.62982e+00 - O -6.66475e+00 9.71604e+00 2.17394e+01 - H -6.28708e+00 1.01763e+01 2.09149e+01 - H -5.93185e+00 9.37252e+00 2.22292e+01 - O 1.00730e+00 7.62893e+00 -3.71784e+00 - H 1.95122e+00 7.70838e+00 -3.49284e+00 - H 7.82096e-01 6.70589e+00 -3.39957e+00 - O -2.00359e+00 8.81074e+00 4.64761e+00 - H -2.33580e+00 9.40933e+00 3.96349e+00 - H -1.02960e+00 8.88476e+00 4.52207e+00 - O 1.22512e+01 1.02395e+01 9.10079e+00 - H 1.26698e+01 1.09565e+01 8.67039e+00 - H 1.27142e+01 9.38279e+00 8.86118e+00 - O -2.44413e-01 1.58435e+01 1.32546e+01 - H 4.70418e-03 1.66272e+01 1.27534e+01 - H -4.22892e-01 1.52262e+01 1.25256e+01 - O 1.72535e+01 -6.21439e+00 1.89575e+01 - H 1.72624e+01 -7.18011e+00 1.89259e+01 - H 1.64465e+01 -5.96877e+00 1.85268e+01 - O 1.57232e+00 8.55013e+00 3.48535e+00 - H 1.78649e+00 8.35399e+00 4.39869e+00 - H 9.16331e-01 7.79040e+00 3.31060e+00 - O 9.73687e+00 1.05344e+01 -1.23350e+01 - H 9.33966e+00 1.14367e+01 -1.23735e+01 - H 1.07177e+01 1.06235e+01 -1.25126e+01 - O 3.19186e+00 -1.70399e+00 6.69143e+00 - H 2.64086e+00 -9.10809e-01 6.70096e+00 - H 3.29213e+00 -1.99342e+00 7.64120e+00 - O 5.01286e+00 3.41556e+00 7.01155e+00 - H 5.25540e+00 3.30163e+00 7.95343e+00 - H 5.82406e+00 3.47012e+00 6.52344e+00 - O 1.62156e+01 -8.66637e-01 -2.85105e+00 - H 1.70564e+01 -1.46010e+00 -2.85949e+00 - H 1.58233e+01 -9.45766e-01 -1.95729e+00 - O 1.83924e+01 1.54523e+01 9.37872e+00 - H 1.77021e+01 1.55025e+01 1.00248e+01 - H 1.90378e+01 1.61722e+01 9.59111e+00 - O 1.24374e+01 -8.71873e+00 -6.55194e+00 - H 1.32456e+01 -9.18214e+00 -6.25474e+00 - H 1.17443e+01 -9.43587e+00 -6.45253e+00 - O -2.12768e+00 -4.80632e+00 1.36396e+01 - H -1.96159e+00 -3.92263e+00 1.32748e+01 - H -3.14023e+00 -4.92484e+00 1.35854e+01 - O 5.47695e+00 -1.27886e+01 1.81295e+01 - H 6.04948e+00 -1.29269e+01 1.88822e+01 - H 4.74944e+00 -1.34313e+01 1.82705e+01 - O 9.06380e+00 1.35284e+01 1.29268e+01 - H 9.07296e+00 1.44234e+01 1.26473e+01 - H 9.45712e+00 1.34905e+01 1.38276e+01 - O 6.54756e+00 -1.19597e+01 1.23068e+01 - H 5.90365e+00 -1.14874e+01 1.28455e+01 - H 7.46789e+00 -1.16610e+01 1.25290e+01 - O -3.25432e+00 -2.19516e+00 1.51833e+01 - H -3.21119e+00 -2.38945e+00 1.42337e+01 - H -4.18029e+00 -2.00474e+00 1.54965e+01 - O 1.91612e+01 2.06427e+01 4.17300e+00 - H 1.82599e+01 2.04221e+01 4.00929e+00 - H 1.91792e+01 2.15952e+01 4.03867e+00 - O 1.66290e+01 4.75612e+00 3.61679e+00 - H 1.74165e+01 4.29018e+00 3.87743e+00 - H 1.59040e+01 4.43119e+00 4.10392e+00 - O -1.44686e+01 1.26932e+00 -6.11559e+00 - H -1.39041e+01 5.86834e-01 -6.47353e+00 - H -1.47800e+01 1.12280e+00 -5.19548e+00 - O 2.42216e+00 1.29159e+01 4.10819e+00 - H 1.94154e+00 1.35142e+01 3.57260e+00 - H 2.79204e+00 1.23487e+01 3.45220e+00 - O 1.73061e+01 1.46385e+01 1.43734e+00 - H 1.63960e+01 1.47548e+01 1.71543e+00 - H 1.76820e+01 1.46746e+01 2.27931e+00 - O 3.42317e+00 1.38776e+01 8.37823e+00 - H 4.23289e+00 1.39700e+01 7.90067e+00 - H 3.52615e+00 1.31451e+01 8.97284e+00 - O -4.91217e+00 2.36164e+01 2.01281e+01 - H -4.02584e+00 2.34706e+01 1.97583e+01 - H -4.83605e+00 2.41434e+01 2.09762e+01 - O 2.03093e+01 8.75645e+00 -1.55507e+00 - H 2.10323e+01 9.38853e+00 -1.42815e+00 - H 2.04404e+01 8.12820e+00 -2.30558e+00 - O 1.76327e+01 6.21611e+00 -1.45303e+00 - H 1.71851e+01 6.65247e+00 -2.18930e+00 - H 1.75960e+01 6.94078e+00 -7.72611e-01 - O -1.18565e+01 -3.09341e+00 6.38427e+00 - H -1.19187e+01 -3.99992e+00 6.73656e+00 - H -1.09607e+01 -2.82121e+00 6.56532e+00 - O 1.43422e+01 -5.83286e+00 5.75163e+00 - H 1.42072e+01 -6.54550e+00 5.13562e+00 - H 1.40520e+01 -6.07263e+00 6.61672e+00 - O -1.09658e+00 6.20827e+00 5.58702e+00 - H -2.04987e+00 5.94104e+00 5.55373e+00 - H -6.82508e-01 5.41005e+00 5.89003e+00 - O 8.13776e+00 2.00921e+00 1.68148e+01 - H 8.76908e+00 1.47311e+00 1.62659e+01 - H 8.54559e+00 2.38894e+00 1.76389e+01 - O 5.85530e-02 -5.94011e-01 1.74546e+01 - H 9.62140e-01 -3.14517e-01 1.72799e+01 - H 8.96428e-02 -1.51268e+00 1.77940e+01 - O 2.76735e+01 6.07294e-01 1.20603e+01 - H 2.83472e+01 7.61041e-01 1.26958e+01 - H 2.71949e+01 -1.57857e-01 1.24586e+01 - O 9.89541e+00 -7.95756e+00 8.17742e+00 - H 9.62897e+00 -8.79966e+00 8.58524e+00 - H 9.28724e+00 -7.36014e+00 8.69880e+00 - O -4.41370e+00 2.01893e+01 8.05879e+00 - H -3.76101e+00 2.08195e+01 7.70885e+00 - H -4.49934e+00 1.95070e+01 7.38700e+00 - O 1.69978e+01 3.63080e+00 1.16373e+01 - H 1.73181e+01 3.30370e+00 1.25129e+01 - H 1.70855e+01 4.57727e+00 1.16857e+01 - O 6.48319e+00 1.09264e+01 3.40103e+00 - H 5.63763e+00 1.09926e+01 2.85932e+00 - H 6.32943e+00 1.16692e+01 4.05745e+00 - O 4.49883e+00 7.78536e+00 1.31436e+01 - H 3.57897e+00 7.92015e+00 1.28978e+01 - H 4.40785e+00 7.58602e+00 1.41304e+01 - O 2.23801e+01 -2.58249e+00 1.98136e+01 - H 2.25024e+01 -2.69404e+00 1.88603e+01 - H 2.32700e+01 -2.40926e+00 2.01391e+01 - O 7.60549e+00 2.01167e+01 1.52318e+00 - H 7.40576e+00 2.04479e+01 2.44617e+00 - H 6.89393e+00 1.95406e+01 1.16986e+00 - O -9.80851e+00 1.51818e+01 5.82547e+00 - H -8.98420e+00 1.54916e+01 6.23087e+00 - H -9.53181e+00 1.46114e+01 5.10912e+00 - O 1.89878e+00 3.39080e+00 9.95468e+00 - H 2.53193e+00 3.64424e+00 1.06749e+01 - H 2.50766e+00 2.74971e+00 9.48478e+00 - O 9.54794e+00 1.39595e+01 -3.42910e+00 - H 8.80101e+00 1.35453e+01 -2.93926e+00 - H 1.02792e+01 1.39828e+01 -2.79475e+00 - O -3.92553e+00 -7.74473e+00 -9.61729e+00 - H -3.86420e+00 -6.99741e+00 -8.98787e+00 - H -3.75817e+00 -8.54726e+00 -9.04343e+00 - O 4.40924e-01 1.07127e+01 1.20586e+01 - H 8.39311e-01 9.90666e+00 1.24284e+01 - H 3.58876e-01 1.05758e+01 1.11107e+01 - O 1.21277e+01 6.70656e+00 3.12351e+00 - H 1.18665e+01 6.60036e+00 4.03971e+00 - H 1.13586e+01 6.98032e+00 2.60943e+00 - O 2.64855e+01 8.45521e+00 -1.18313e+01 - H 2.64488e+01 8.37541e+00 -1.08669e+01 - H 2.59151e+01 7.70284e+00 -1.22222e+01 - O 8.76592e+00 6.61206e+00 4.83144e+00 - H 9.47545e+00 7.33383e+00 4.67087e+00 - H 7.97602e+00 7.11755e+00 4.74199e+00 - O -4.62340e+00 1.64770e+01 6.19871e+00 - H -3.86477e+00 1.63481e+01 6.84392e+00 - H -4.32266e+00 1.73531e+01 5.96346e+00 - O 1.34005e+01 1.83837e-01 -4.66240e+00 - H 1.42490e+01 6.28182e-01 -4.64394e+00 - H 1.29981e+01 4.69258e-01 -5.47766e+00 - O 4.34821e+00 7.30338e+00 3.29043e+00 - H 3.53537e+00 7.62296e+00 3.70824e+00 - H 4.26206e+00 6.32561e+00 3.39956e+00 - O 1.95906e+01 -1.17755e+01 2.21130e+01 - H 1.93794e+01 -1.16587e+01 2.30772e+01 - H 1.92405e+01 -1.09217e+01 2.17462e+01 - &END COORD - &CELL - ABC [angstrom] 12.42 12.42 12.42 - PERIODIC XYZ - &END CELL - &END SUBSYS -&END FORCE_EVAL - &MOTION &MD ENSEMBLE NPT_I STEPS 10 - TIMESTEP 0.5 TEMPERATURE 300 - &THERMOSTAT - TYPE CSVR - REGION GLOBAL - &CSVR - TIMECON 30.00 - &END CSVR - &END THERMOSTAT + TIMESTEP 0.5 &BAROSTAT PRESSURE 1 &END BAROSTAT @@ -278,6 +21,13 @@ &END EACH &END ENERGY &END PRINT + &THERMOSTAT + REGION GLOBAL + TYPE CSVR + &CSVR + TIMECON 30.00 + &END CSVR + &END THERMOSTAT &END MD &PRINT &TRAJECTORY @@ -287,3 +37,253 @@ &END TRAJECTORY &END PRINT &END MOTION + +&FORCE_EVAL + METHOD NNP + STRESS_TENSOR DIAGONAL_NUMERICAL + &NNP + NNP_INPUT_FILE_NAME NNP/bulkH2O-jcp2020-cnnp/nnp-1/input.nn + SCALE_FILE_NAME NNP/bulkH2O-jcp2020-cnnp/nnp-1/scaling.data + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-1/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-2/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-3/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-4/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-5/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-6/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-7/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-8/weights + &END MODEL + &PRINT + &ENERGIES + &EACH + MD 1 + &END EACH + &END ENERGIES + &FORCES + &EACH + MD 1 + &END EACH + &END FORCES + &FORCES_SIGMA + &EACH + MD 1 + &END EACH + &END FORCES_SIGMA + &END PRINT + &END NNP + &SUBSYS + &CELL + ABC [angstrom] 12.42 12.42 12.42 + PERIODIC XYZ + &END CELL + &COORD + O 1.78547e+01 1.48936e+01 4.30373e+00 + H 1.88171e+01 1.48191e+01 4.30668e+00 + H 1.76046e+01 1.40681e+01 4.71635e+00 + O 5.08473e+00 -2.09187e+00 -1.25202e+01 + H 5.79642e+00 -1.44510e+00 -1.27056e+01 + H 5.42957e+00 -2.91898e+00 -1.21944e+01 + O 4.02996e+00 7.60544e+00 -3.68524e+00 + H 4.27003e+00 6.94768e+00 -4.41446e+00 + H 4.77458e+00 8.28889e+00 -3.67208e+00 + O -1.22265e+01 1.88922e+01 1.22586e+01 + H -1.30864e+01 1.91960e+01 1.25589e+01 + H -1.24514e+01 1.85998e+01 1.13819e+01 + O 1.36461e+00 4.68750e+00 1.60747e+01 + H 7.72200e-01 5.33188e+00 1.57089e+01 + H 9.29141e-01 4.08655e+00 1.67302e+01 + O -3.42189e+00 3.99641e+00 1.25722e+01 + H -2.47934e+00 4.05205e+00 1.23867e+01 + H -3.57781e+00 4.18579e+00 1.34994e+01 + O -1.24581e+01 5.26919e+00 -2.78020e+00 + H -1.16741e+01 4.62996e+00 -2.73820e+00 + H -1.31545e+01 4.83976e+00 -3.28648e+00 + O -1.28746e+01 1.42299e+01 1.09750e+01 + H -1.24085e+01 1.34881e+01 1.12941e+01 + H -1.21702e+01 1.49231e+01 1.07995e+01 + O 1.62166e+01 1.09216e+01 2.09580e+00 + H 1.57766e+01 1.01531e+01 2.51719e+00 + H 1.67008e+01 1.05417e+01 1.31827e+00 + O 1.01736e+01 1.29294e+01 3.09205e+00 + H 1.07736e+01 1.26309e+01 3.73607e+00 + H 9.56179e+00 1.21322e+01 2.94022e+00 + O 7.77605e+00 4.98249e+00 -2.29855e+00 + H 8.07228e+00 4.60108e+00 -1.47153e+00 + H 6.99714e+00 5.40667e+00 -2.04022e+00 + O 1.45828e+01 2.43851e+00 2.33359e+00 + H 1.38598e+01 2.38788e+00 1.70989e+00 + H 1.44095e+01 3.36726e+00 2.62982e+00 + O -6.66475e+00 9.71604e+00 2.17394e+01 + H -6.28708e+00 1.01763e+01 2.09149e+01 + H -5.93185e+00 9.37252e+00 2.22292e+01 + O 1.00730e+00 7.62893e+00 -3.71784e+00 + H 1.95122e+00 7.70838e+00 -3.49284e+00 + H 7.82096e-01 6.70589e+00 -3.39957e+00 + O -2.00359e+00 8.81074e+00 4.64761e+00 + H -2.33580e+00 9.40933e+00 3.96349e+00 + H -1.02960e+00 8.88476e+00 4.52207e+00 + O 1.22512e+01 1.02395e+01 9.10079e+00 + H 1.26698e+01 1.09565e+01 8.67039e+00 + H 1.27142e+01 9.38279e+00 8.86118e+00 + O -2.44413e-01 1.58435e+01 1.32546e+01 + H 4.70418e-03 1.66272e+01 1.27534e+01 + H -4.22892e-01 1.52262e+01 1.25256e+01 + O 1.72535e+01 -6.21439e+00 1.89575e+01 + H 1.72624e+01 -7.18011e+00 1.89259e+01 + H 1.64465e+01 -5.96877e+00 1.85268e+01 + O 1.57232e+00 8.55013e+00 3.48535e+00 + H 1.78649e+00 8.35399e+00 4.39869e+00 + H 9.16331e-01 7.79040e+00 3.31060e+00 + O 9.73687e+00 1.05344e+01 -1.23350e+01 + H 9.33966e+00 1.14367e+01 -1.23735e+01 + H 1.07177e+01 1.06235e+01 -1.25126e+01 + O 3.19186e+00 -1.70399e+00 6.69143e+00 + H 2.64086e+00 -9.10809e-01 6.70096e+00 + H 3.29213e+00 -1.99342e+00 7.64120e+00 + O 5.01286e+00 3.41556e+00 7.01155e+00 + H 5.25540e+00 3.30163e+00 7.95343e+00 + H 5.82406e+00 3.47012e+00 6.52344e+00 + O 1.62156e+01 -8.66637e-01 -2.85105e+00 + H 1.70564e+01 -1.46010e+00 -2.85949e+00 + H 1.58233e+01 -9.45766e-01 -1.95729e+00 + O 1.83924e+01 1.54523e+01 9.37872e+00 + H 1.77021e+01 1.55025e+01 1.00248e+01 + H 1.90378e+01 1.61722e+01 9.59111e+00 + O 1.24374e+01 -8.71873e+00 -6.55194e+00 + H 1.32456e+01 -9.18214e+00 -6.25474e+00 + H 1.17443e+01 -9.43587e+00 -6.45253e+00 + O -2.12768e+00 -4.80632e+00 1.36396e+01 + H -1.96159e+00 -3.92263e+00 1.32748e+01 + H -3.14023e+00 -4.92484e+00 1.35854e+01 + O 5.47695e+00 -1.27886e+01 1.81295e+01 + H 6.04948e+00 -1.29269e+01 1.88822e+01 + H 4.74944e+00 -1.34313e+01 1.82705e+01 + O 9.06380e+00 1.35284e+01 1.29268e+01 + H 9.07296e+00 1.44234e+01 1.26473e+01 + H 9.45712e+00 1.34905e+01 1.38276e+01 + O 6.54756e+00 -1.19597e+01 1.23068e+01 + H 5.90365e+00 -1.14874e+01 1.28455e+01 + H 7.46789e+00 -1.16610e+01 1.25290e+01 + O -3.25432e+00 -2.19516e+00 1.51833e+01 + H -3.21119e+00 -2.38945e+00 1.42337e+01 + H -4.18029e+00 -2.00474e+00 1.54965e+01 + O 1.91612e+01 2.06427e+01 4.17300e+00 + H 1.82599e+01 2.04221e+01 4.00929e+00 + H 1.91792e+01 2.15952e+01 4.03867e+00 + O 1.66290e+01 4.75612e+00 3.61679e+00 + H 1.74165e+01 4.29018e+00 3.87743e+00 + H 1.59040e+01 4.43119e+00 4.10392e+00 + O -1.44686e+01 1.26932e+00 -6.11559e+00 + H -1.39041e+01 5.86834e-01 -6.47353e+00 + H -1.47800e+01 1.12280e+00 -5.19548e+00 + O 2.42216e+00 1.29159e+01 4.10819e+00 + H 1.94154e+00 1.35142e+01 3.57260e+00 + H 2.79204e+00 1.23487e+01 3.45220e+00 + O 1.73061e+01 1.46385e+01 1.43734e+00 + H 1.63960e+01 1.47548e+01 1.71543e+00 + H 1.76820e+01 1.46746e+01 2.27931e+00 + O 3.42317e+00 1.38776e+01 8.37823e+00 + H 4.23289e+00 1.39700e+01 7.90067e+00 + H 3.52615e+00 1.31451e+01 8.97284e+00 + O -4.91217e+00 2.36164e+01 2.01281e+01 + H -4.02584e+00 2.34706e+01 1.97583e+01 + H -4.83605e+00 2.41434e+01 2.09762e+01 + O 2.03093e+01 8.75645e+00 -1.55507e+00 + H 2.10323e+01 9.38853e+00 -1.42815e+00 + H 2.04404e+01 8.12820e+00 -2.30558e+00 + O 1.76327e+01 6.21611e+00 -1.45303e+00 + H 1.71851e+01 6.65247e+00 -2.18930e+00 + H 1.75960e+01 6.94078e+00 -7.72611e-01 + O -1.18565e+01 -3.09341e+00 6.38427e+00 + H -1.19187e+01 -3.99992e+00 6.73656e+00 + H -1.09607e+01 -2.82121e+00 6.56532e+00 + O 1.43422e+01 -5.83286e+00 5.75163e+00 + H 1.42072e+01 -6.54550e+00 5.13562e+00 + H 1.40520e+01 -6.07263e+00 6.61672e+00 + O -1.09658e+00 6.20827e+00 5.58702e+00 + H -2.04987e+00 5.94104e+00 5.55373e+00 + H -6.82508e-01 5.41005e+00 5.89003e+00 + O 8.13776e+00 2.00921e+00 1.68148e+01 + H 8.76908e+00 1.47311e+00 1.62659e+01 + H 8.54559e+00 2.38894e+00 1.76389e+01 + O 5.85530e-02 -5.94011e-01 1.74546e+01 + H 9.62140e-01 -3.14517e-01 1.72799e+01 + H 8.96428e-02 -1.51268e+00 1.77940e+01 + O 2.76735e+01 6.07294e-01 1.20603e+01 + H 2.83472e+01 7.61041e-01 1.26958e+01 + H 2.71949e+01 -1.57857e-01 1.24586e+01 + O 9.89541e+00 -7.95756e+00 8.17742e+00 + H 9.62897e+00 -8.79966e+00 8.58524e+00 + H 9.28724e+00 -7.36014e+00 8.69880e+00 + O -4.41370e+00 2.01893e+01 8.05879e+00 + H -3.76101e+00 2.08195e+01 7.70885e+00 + H -4.49934e+00 1.95070e+01 7.38700e+00 + O 1.69978e+01 3.63080e+00 1.16373e+01 + H 1.73181e+01 3.30370e+00 1.25129e+01 + H 1.70855e+01 4.57727e+00 1.16857e+01 + O 6.48319e+00 1.09264e+01 3.40103e+00 + H 5.63763e+00 1.09926e+01 2.85932e+00 + H 6.32943e+00 1.16692e+01 4.05745e+00 + O 4.49883e+00 7.78536e+00 1.31436e+01 + H 3.57897e+00 7.92015e+00 1.28978e+01 + H 4.40785e+00 7.58602e+00 1.41304e+01 + O 2.23801e+01 -2.58249e+00 1.98136e+01 + H 2.25024e+01 -2.69404e+00 1.88603e+01 + H 2.32700e+01 -2.40926e+00 2.01391e+01 + O 7.60549e+00 2.01167e+01 1.52318e+00 + H 7.40576e+00 2.04479e+01 2.44617e+00 + H 6.89393e+00 1.95406e+01 1.16986e+00 + O -9.80851e+00 1.51818e+01 5.82547e+00 + H -8.98420e+00 1.54916e+01 6.23087e+00 + H -9.53181e+00 1.46114e+01 5.10912e+00 + O 1.89878e+00 3.39080e+00 9.95468e+00 + H 2.53193e+00 3.64424e+00 1.06749e+01 + H 2.50766e+00 2.74971e+00 9.48478e+00 + O 9.54794e+00 1.39595e+01 -3.42910e+00 + H 8.80101e+00 1.35453e+01 -2.93926e+00 + H 1.02792e+01 1.39828e+01 -2.79475e+00 + O -3.92553e+00 -7.74473e+00 -9.61729e+00 + H -3.86420e+00 -6.99741e+00 -8.98787e+00 + H -3.75817e+00 -8.54726e+00 -9.04343e+00 + O 4.40924e-01 1.07127e+01 1.20586e+01 + H 8.39311e-01 9.90666e+00 1.24284e+01 + H 3.58876e-01 1.05758e+01 1.11107e+01 + O 1.21277e+01 6.70656e+00 3.12351e+00 + H 1.18665e+01 6.60036e+00 4.03971e+00 + H 1.13586e+01 6.98032e+00 2.60943e+00 + O 2.64855e+01 8.45521e+00 -1.18313e+01 + H 2.64488e+01 8.37541e+00 -1.08669e+01 + H 2.59151e+01 7.70284e+00 -1.22222e+01 + O 8.76592e+00 6.61206e+00 4.83144e+00 + H 9.47545e+00 7.33383e+00 4.67087e+00 + H 7.97602e+00 7.11755e+00 4.74199e+00 + O -4.62340e+00 1.64770e+01 6.19871e+00 + H -3.86477e+00 1.63481e+01 6.84392e+00 + H -4.32266e+00 1.73531e+01 5.96346e+00 + O 1.34005e+01 1.83837e-01 -4.66240e+00 + H 1.42490e+01 6.28182e-01 -4.64394e+00 + H 1.29981e+01 4.69258e-01 -5.47766e+00 + O 4.34821e+00 7.30338e+00 3.29043e+00 + H 3.53537e+00 7.62296e+00 3.70824e+00 + H 4.26206e+00 6.32561e+00 3.39956e+00 + O 1.95906e+01 -1.17755e+01 2.21130e+01 + H 1.93794e+01 -1.16587e+01 2.30772e+01 + H 1.92405e+01 -1.09217e+01 2.17462e+01 + &END COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/NNP/regtest-1/H2O-64_C-NNP_MD-NpT.inp b/tests/NNP/regtest-1/H2O-64_C-NNP_MD-NpT.inp index c5a614acc8..9f95fd8cd8 100644 --- a/tests/NNP/regtest-1/H2O-64_C-NNP_MD-NpT.inp +++ b/tests/NNP/regtest-1/H2O-64_C-NNP_MD-NpT.inp @@ -1,272 +1,15 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT H2O-64_C-NNP_MD-NpT RUN_TYPE MD - PRINT_LEVEL LOW &END GLOBAL -&FORCE_EVAL - METHOD NNP - STRESS_TENSOR ANALYTICAL - &NNP - NNP_INPUT_FILE_NAME NNP/bulkH2O-jcp2020-cnnp/nnp-1/input.nn - SCALE_FILE_NAME NNP/bulkH2O-jcp2020-cnnp/nnp-1/scaling.data - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-1/weights - &END MODEL - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-2/weights - &END MODEL - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-3/weights - &END MODEL - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-4/weights - &END MODEL - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-5/weights - &END MODEL - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-6/weights - &END MODEL - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-7/weights - &END MODEL - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-8/weights - &END MODEL - &PRINT - &FORCES_SIGMA - &EACH - MD 1 - &END EACH - &END FORCES_SIGMA - &FORCES - &EACH - MD 1 - &END EACH - &END FORCES - &ENERGIES - &EACH - MD 1 - &END EACH - &END ENERGIES - &END PRINT - &END NNP - &SUBSYS - &COORD - O 1.78547e+01 1.48936e+01 4.30373e+00 - H 1.88171e+01 1.48191e+01 4.30668e+00 - H 1.76046e+01 1.40681e+01 4.71635e+00 - O 5.08473e+00 -2.09187e+00 -1.25202e+01 - H 5.79642e+00 -1.44510e+00 -1.27056e+01 - H 5.42957e+00 -2.91898e+00 -1.21944e+01 - O 4.02996e+00 7.60544e+00 -3.68524e+00 - H 4.27003e+00 6.94768e+00 -4.41446e+00 - H 4.77458e+00 8.28889e+00 -3.67208e+00 - O -1.22265e+01 1.88922e+01 1.22586e+01 - H -1.30864e+01 1.91960e+01 1.25589e+01 - H -1.24514e+01 1.85998e+01 1.13819e+01 - O 1.36461e+00 4.68750e+00 1.60747e+01 - H 7.72200e-01 5.33188e+00 1.57089e+01 - H 9.29141e-01 4.08655e+00 1.67302e+01 - O -3.42189e+00 3.99641e+00 1.25722e+01 - H -2.47934e+00 4.05205e+00 1.23867e+01 - H -3.57781e+00 4.18579e+00 1.34994e+01 - O -1.24581e+01 5.26919e+00 -2.78020e+00 - H -1.16741e+01 4.62996e+00 -2.73820e+00 - H -1.31545e+01 4.83976e+00 -3.28648e+00 - O -1.28746e+01 1.42299e+01 1.09750e+01 - H -1.24085e+01 1.34881e+01 1.12941e+01 - H -1.21702e+01 1.49231e+01 1.07995e+01 - O 1.62166e+01 1.09216e+01 2.09580e+00 - H 1.57766e+01 1.01531e+01 2.51719e+00 - H 1.67008e+01 1.05417e+01 1.31827e+00 - O 1.01736e+01 1.29294e+01 3.09205e+00 - H 1.07736e+01 1.26309e+01 3.73607e+00 - H 9.56179e+00 1.21322e+01 2.94022e+00 - O 7.77605e+00 4.98249e+00 -2.29855e+00 - H 8.07228e+00 4.60108e+00 -1.47153e+00 - H 6.99714e+00 5.40667e+00 -2.04022e+00 - O 1.45828e+01 2.43851e+00 2.33359e+00 - H 1.38598e+01 2.38788e+00 1.70989e+00 - H 1.44095e+01 3.36726e+00 2.62982e+00 - O -6.66475e+00 9.71604e+00 2.17394e+01 - H -6.28708e+00 1.01763e+01 2.09149e+01 - H -5.93185e+00 9.37252e+00 2.22292e+01 - O 1.00730e+00 7.62893e+00 -3.71784e+00 - H 1.95122e+00 7.70838e+00 -3.49284e+00 - H 7.82096e-01 6.70589e+00 -3.39957e+00 - O -2.00359e+00 8.81074e+00 4.64761e+00 - H -2.33580e+00 9.40933e+00 3.96349e+00 - H -1.02960e+00 8.88476e+00 4.52207e+00 - O 1.22512e+01 1.02395e+01 9.10079e+00 - H 1.26698e+01 1.09565e+01 8.67039e+00 - H 1.27142e+01 9.38279e+00 8.86118e+00 - O -2.44413e-01 1.58435e+01 1.32546e+01 - H 4.70418e-03 1.66272e+01 1.27534e+01 - H -4.22892e-01 1.52262e+01 1.25256e+01 - O 1.72535e+01 -6.21439e+00 1.89575e+01 - H 1.72624e+01 -7.18011e+00 1.89259e+01 - H 1.64465e+01 -5.96877e+00 1.85268e+01 - O 1.57232e+00 8.55013e+00 3.48535e+00 - H 1.78649e+00 8.35399e+00 4.39869e+00 - H 9.16331e-01 7.79040e+00 3.31060e+00 - O 9.73687e+00 1.05344e+01 -1.23350e+01 - H 9.33966e+00 1.14367e+01 -1.23735e+01 - H 1.07177e+01 1.06235e+01 -1.25126e+01 - O 3.19186e+00 -1.70399e+00 6.69143e+00 - H 2.64086e+00 -9.10809e-01 6.70096e+00 - H 3.29213e+00 -1.99342e+00 7.64120e+00 - O 5.01286e+00 3.41556e+00 7.01155e+00 - H 5.25540e+00 3.30163e+00 7.95343e+00 - H 5.82406e+00 3.47012e+00 6.52344e+00 - O 1.62156e+01 -8.66637e-01 -2.85105e+00 - H 1.70564e+01 -1.46010e+00 -2.85949e+00 - H 1.58233e+01 -9.45766e-01 -1.95729e+00 - O 1.83924e+01 1.54523e+01 9.37872e+00 - H 1.77021e+01 1.55025e+01 1.00248e+01 - H 1.90378e+01 1.61722e+01 9.59111e+00 - O 1.24374e+01 -8.71873e+00 -6.55194e+00 - H 1.32456e+01 -9.18214e+00 -6.25474e+00 - H 1.17443e+01 -9.43587e+00 -6.45253e+00 - O -2.12768e+00 -4.80632e+00 1.36396e+01 - H -1.96159e+00 -3.92263e+00 1.32748e+01 - H -3.14023e+00 -4.92484e+00 1.35854e+01 - O 5.47695e+00 -1.27886e+01 1.81295e+01 - H 6.04948e+00 -1.29269e+01 1.88822e+01 - H 4.74944e+00 -1.34313e+01 1.82705e+01 - O 9.06380e+00 1.35284e+01 1.29268e+01 - H 9.07296e+00 1.44234e+01 1.26473e+01 - H 9.45712e+00 1.34905e+01 1.38276e+01 - O 6.54756e+00 -1.19597e+01 1.23068e+01 - H 5.90365e+00 -1.14874e+01 1.28455e+01 - H 7.46789e+00 -1.16610e+01 1.25290e+01 - O -3.25432e+00 -2.19516e+00 1.51833e+01 - H -3.21119e+00 -2.38945e+00 1.42337e+01 - H -4.18029e+00 -2.00474e+00 1.54965e+01 - O 1.91612e+01 2.06427e+01 4.17300e+00 - H 1.82599e+01 2.04221e+01 4.00929e+00 - H 1.91792e+01 2.15952e+01 4.03867e+00 - O 1.66290e+01 4.75612e+00 3.61679e+00 - H 1.74165e+01 4.29018e+00 3.87743e+00 - H 1.59040e+01 4.43119e+00 4.10392e+00 - O -1.44686e+01 1.26932e+00 -6.11559e+00 - H -1.39041e+01 5.86834e-01 -6.47353e+00 - H -1.47800e+01 1.12280e+00 -5.19548e+00 - O 2.42216e+00 1.29159e+01 4.10819e+00 - H 1.94154e+00 1.35142e+01 3.57260e+00 - H 2.79204e+00 1.23487e+01 3.45220e+00 - O 1.73061e+01 1.46385e+01 1.43734e+00 - H 1.63960e+01 1.47548e+01 1.71543e+00 - H 1.76820e+01 1.46746e+01 2.27931e+00 - O 3.42317e+00 1.38776e+01 8.37823e+00 - H 4.23289e+00 1.39700e+01 7.90067e+00 - H 3.52615e+00 1.31451e+01 8.97284e+00 - O -4.91217e+00 2.36164e+01 2.01281e+01 - H -4.02584e+00 2.34706e+01 1.97583e+01 - H -4.83605e+00 2.41434e+01 2.09762e+01 - O 2.03093e+01 8.75645e+00 -1.55507e+00 - H 2.10323e+01 9.38853e+00 -1.42815e+00 - H 2.04404e+01 8.12820e+00 -2.30558e+00 - O 1.76327e+01 6.21611e+00 -1.45303e+00 - H 1.71851e+01 6.65247e+00 -2.18930e+00 - H 1.75960e+01 6.94078e+00 -7.72611e-01 - O -1.18565e+01 -3.09341e+00 6.38427e+00 - H -1.19187e+01 -3.99992e+00 6.73656e+00 - H -1.09607e+01 -2.82121e+00 6.56532e+00 - O 1.43422e+01 -5.83286e+00 5.75163e+00 - H 1.42072e+01 -6.54550e+00 5.13562e+00 - H 1.40520e+01 -6.07263e+00 6.61672e+00 - O -1.09658e+00 6.20827e+00 5.58702e+00 - H -2.04987e+00 5.94104e+00 5.55373e+00 - H -6.82508e-01 5.41005e+00 5.89003e+00 - O 8.13776e+00 2.00921e+00 1.68148e+01 - H 8.76908e+00 1.47311e+00 1.62659e+01 - H 8.54559e+00 2.38894e+00 1.76389e+01 - O 5.85530e-02 -5.94011e-01 1.74546e+01 - H 9.62140e-01 -3.14517e-01 1.72799e+01 - H 8.96428e-02 -1.51268e+00 1.77940e+01 - O 2.76735e+01 6.07294e-01 1.20603e+01 - H 2.83472e+01 7.61041e-01 1.26958e+01 - H 2.71949e+01 -1.57857e-01 1.24586e+01 - O 9.89541e+00 -7.95756e+00 8.17742e+00 - H 9.62897e+00 -8.79966e+00 8.58524e+00 - H 9.28724e+00 -7.36014e+00 8.69880e+00 - O -4.41370e+00 2.01893e+01 8.05879e+00 - H -3.76101e+00 2.08195e+01 7.70885e+00 - H -4.49934e+00 1.95070e+01 7.38700e+00 - O 1.69978e+01 3.63080e+00 1.16373e+01 - H 1.73181e+01 3.30370e+00 1.25129e+01 - H 1.70855e+01 4.57727e+00 1.16857e+01 - O 6.48319e+00 1.09264e+01 3.40103e+00 - H 5.63763e+00 1.09926e+01 2.85932e+00 - H 6.32943e+00 1.16692e+01 4.05745e+00 - O 4.49883e+00 7.78536e+00 1.31436e+01 - H 3.57897e+00 7.92015e+00 1.28978e+01 - H 4.40785e+00 7.58602e+00 1.41304e+01 - O 2.23801e+01 -2.58249e+00 1.98136e+01 - H 2.25024e+01 -2.69404e+00 1.88603e+01 - H 2.32700e+01 -2.40926e+00 2.01391e+01 - O 7.60549e+00 2.01167e+01 1.52318e+00 - H 7.40576e+00 2.04479e+01 2.44617e+00 - H 6.89393e+00 1.95406e+01 1.16986e+00 - O -9.80851e+00 1.51818e+01 5.82547e+00 - H -8.98420e+00 1.54916e+01 6.23087e+00 - H -9.53181e+00 1.46114e+01 5.10912e+00 - O 1.89878e+00 3.39080e+00 9.95468e+00 - H 2.53193e+00 3.64424e+00 1.06749e+01 - H 2.50766e+00 2.74971e+00 9.48478e+00 - O 9.54794e+00 1.39595e+01 -3.42910e+00 - H 8.80101e+00 1.35453e+01 -2.93926e+00 - H 1.02792e+01 1.39828e+01 -2.79475e+00 - O -3.92553e+00 -7.74473e+00 -9.61729e+00 - H -3.86420e+00 -6.99741e+00 -8.98787e+00 - H -3.75817e+00 -8.54726e+00 -9.04343e+00 - O 4.40924e-01 1.07127e+01 1.20586e+01 - H 8.39311e-01 9.90666e+00 1.24284e+01 - H 3.58876e-01 1.05758e+01 1.11107e+01 - O 1.21277e+01 6.70656e+00 3.12351e+00 - H 1.18665e+01 6.60036e+00 4.03971e+00 - H 1.13586e+01 6.98032e+00 2.60943e+00 - O 2.64855e+01 8.45521e+00 -1.18313e+01 - H 2.64488e+01 8.37541e+00 -1.08669e+01 - H 2.59151e+01 7.70284e+00 -1.22222e+01 - O 8.76592e+00 6.61206e+00 4.83144e+00 - H 9.47545e+00 7.33383e+00 4.67087e+00 - H 7.97602e+00 7.11755e+00 4.74199e+00 - O -4.62340e+00 1.64770e+01 6.19871e+00 - H -3.86477e+00 1.63481e+01 6.84392e+00 - H -4.32266e+00 1.73531e+01 5.96346e+00 - O 1.34005e+01 1.83837e-01 -4.66240e+00 - H 1.42490e+01 6.28182e-01 -4.64394e+00 - H 1.29981e+01 4.69258e-01 -5.47766e+00 - O 4.34821e+00 7.30338e+00 3.29043e+00 - H 3.53537e+00 7.62296e+00 3.70824e+00 - H 4.26206e+00 6.32561e+00 3.39956e+00 - O 1.95906e+01 -1.17755e+01 2.21130e+01 - H 1.93794e+01 -1.16587e+01 2.30772e+01 - H 1.92405e+01 -1.09217e+01 2.17462e+01 - &END COORD - &CELL - ABC [angstrom] 12.42 12.42 12.42 - PERIODIC XYZ - &END CELL - &END SUBSYS -&END FORCE_EVAL - &MOTION &MD ENSEMBLE NPT_F STEPS 10 - TIMESTEP 0.5 TEMPERATURE 300 - &THERMOSTAT - TYPE CSVR - REGION GLOBAL - &CSVR - TIMECON 30.00 - &END CSVR - &END THERMOSTAT + TIMESTEP 0.5 &BAROSTAT PRESSURE 1 &END BAROSTAT @@ -278,6 +21,13 @@ &END EACH &END ENERGY &END PRINT + &THERMOSTAT + REGION GLOBAL + TYPE CSVR + &CSVR + TIMECON 30.00 + &END CSVR + &END THERMOSTAT &END MD &PRINT &TRAJECTORY @@ -287,3 +37,253 @@ &END TRAJECTORY &END PRINT &END MOTION + +&FORCE_EVAL + METHOD NNP + STRESS_TENSOR ANALYTICAL + &NNP + NNP_INPUT_FILE_NAME NNP/bulkH2O-jcp2020-cnnp/nnp-1/input.nn + SCALE_FILE_NAME NNP/bulkH2O-jcp2020-cnnp/nnp-1/scaling.data + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-1/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-2/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-3/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-4/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-5/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-6/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-7/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-8/weights + &END MODEL + &PRINT + &ENERGIES + &EACH + MD 1 + &END EACH + &END ENERGIES + &FORCES + &EACH + MD 1 + &END EACH + &END FORCES + &FORCES_SIGMA + &EACH + MD 1 + &END EACH + &END FORCES_SIGMA + &END PRINT + &END NNP + &SUBSYS + &CELL + ABC [angstrom] 12.42 12.42 12.42 + PERIODIC XYZ + &END CELL + &COORD + O 1.78547e+01 1.48936e+01 4.30373e+00 + H 1.88171e+01 1.48191e+01 4.30668e+00 + H 1.76046e+01 1.40681e+01 4.71635e+00 + O 5.08473e+00 -2.09187e+00 -1.25202e+01 + H 5.79642e+00 -1.44510e+00 -1.27056e+01 + H 5.42957e+00 -2.91898e+00 -1.21944e+01 + O 4.02996e+00 7.60544e+00 -3.68524e+00 + H 4.27003e+00 6.94768e+00 -4.41446e+00 + H 4.77458e+00 8.28889e+00 -3.67208e+00 + O -1.22265e+01 1.88922e+01 1.22586e+01 + H -1.30864e+01 1.91960e+01 1.25589e+01 + H -1.24514e+01 1.85998e+01 1.13819e+01 + O 1.36461e+00 4.68750e+00 1.60747e+01 + H 7.72200e-01 5.33188e+00 1.57089e+01 + H 9.29141e-01 4.08655e+00 1.67302e+01 + O -3.42189e+00 3.99641e+00 1.25722e+01 + H -2.47934e+00 4.05205e+00 1.23867e+01 + H -3.57781e+00 4.18579e+00 1.34994e+01 + O -1.24581e+01 5.26919e+00 -2.78020e+00 + H -1.16741e+01 4.62996e+00 -2.73820e+00 + H -1.31545e+01 4.83976e+00 -3.28648e+00 + O -1.28746e+01 1.42299e+01 1.09750e+01 + H -1.24085e+01 1.34881e+01 1.12941e+01 + H -1.21702e+01 1.49231e+01 1.07995e+01 + O 1.62166e+01 1.09216e+01 2.09580e+00 + H 1.57766e+01 1.01531e+01 2.51719e+00 + H 1.67008e+01 1.05417e+01 1.31827e+00 + O 1.01736e+01 1.29294e+01 3.09205e+00 + H 1.07736e+01 1.26309e+01 3.73607e+00 + H 9.56179e+00 1.21322e+01 2.94022e+00 + O 7.77605e+00 4.98249e+00 -2.29855e+00 + H 8.07228e+00 4.60108e+00 -1.47153e+00 + H 6.99714e+00 5.40667e+00 -2.04022e+00 + O 1.45828e+01 2.43851e+00 2.33359e+00 + H 1.38598e+01 2.38788e+00 1.70989e+00 + H 1.44095e+01 3.36726e+00 2.62982e+00 + O -6.66475e+00 9.71604e+00 2.17394e+01 + H -6.28708e+00 1.01763e+01 2.09149e+01 + H -5.93185e+00 9.37252e+00 2.22292e+01 + O 1.00730e+00 7.62893e+00 -3.71784e+00 + H 1.95122e+00 7.70838e+00 -3.49284e+00 + H 7.82096e-01 6.70589e+00 -3.39957e+00 + O -2.00359e+00 8.81074e+00 4.64761e+00 + H -2.33580e+00 9.40933e+00 3.96349e+00 + H -1.02960e+00 8.88476e+00 4.52207e+00 + O 1.22512e+01 1.02395e+01 9.10079e+00 + H 1.26698e+01 1.09565e+01 8.67039e+00 + H 1.27142e+01 9.38279e+00 8.86118e+00 + O -2.44413e-01 1.58435e+01 1.32546e+01 + H 4.70418e-03 1.66272e+01 1.27534e+01 + H -4.22892e-01 1.52262e+01 1.25256e+01 + O 1.72535e+01 -6.21439e+00 1.89575e+01 + H 1.72624e+01 -7.18011e+00 1.89259e+01 + H 1.64465e+01 -5.96877e+00 1.85268e+01 + O 1.57232e+00 8.55013e+00 3.48535e+00 + H 1.78649e+00 8.35399e+00 4.39869e+00 + H 9.16331e-01 7.79040e+00 3.31060e+00 + O 9.73687e+00 1.05344e+01 -1.23350e+01 + H 9.33966e+00 1.14367e+01 -1.23735e+01 + H 1.07177e+01 1.06235e+01 -1.25126e+01 + O 3.19186e+00 -1.70399e+00 6.69143e+00 + H 2.64086e+00 -9.10809e-01 6.70096e+00 + H 3.29213e+00 -1.99342e+00 7.64120e+00 + O 5.01286e+00 3.41556e+00 7.01155e+00 + H 5.25540e+00 3.30163e+00 7.95343e+00 + H 5.82406e+00 3.47012e+00 6.52344e+00 + O 1.62156e+01 -8.66637e-01 -2.85105e+00 + H 1.70564e+01 -1.46010e+00 -2.85949e+00 + H 1.58233e+01 -9.45766e-01 -1.95729e+00 + O 1.83924e+01 1.54523e+01 9.37872e+00 + H 1.77021e+01 1.55025e+01 1.00248e+01 + H 1.90378e+01 1.61722e+01 9.59111e+00 + O 1.24374e+01 -8.71873e+00 -6.55194e+00 + H 1.32456e+01 -9.18214e+00 -6.25474e+00 + H 1.17443e+01 -9.43587e+00 -6.45253e+00 + O -2.12768e+00 -4.80632e+00 1.36396e+01 + H -1.96159e+00 -3.92263e+00 1.32748e+01 + H 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1.23487e+01 3.45220e+00 + O 1.73061e+01 1.46385e+01 1.43734e+00 + H 1.63960e+01 1.47548e+01 1.71543e+00 + H 1.76820e+01 1.46746e+01 2.27931e+00 + O 3.42317e+00 1.38776e+01 8.37823e+00 + H 4.23289e+00 1.39700e+01 7.90067e+00 + H 3.52615e+00 1.31451e+01 8.97284e+00 + O -4.91217e+00 2.36164e+01 2.01281e+01 + H -4.02584e+00 2.34706e+01 1.97583e+01 + H -4.83605e+00 2.41434e+01 2.09762e+01 + O 2.03093e+01 8.75645e+00 -1.55507e+00 + H 2.10323e+01 9.38853e+00 -1.42815e+00 + H 2.04404e+01 8.12820e+00 -2.30558e+00 + O 1.76327e+01 6.21611e+00 -1.45303e+00 + H 1.71851e+01 6.65247e+00 -2.18930e+00 + H 1.75960e+01 6.94078e+00 -7.72611e-01 + O -1.18565e+01 -3.09341e+00 6.38427e+00 + H -1.19187e+01 -3.99992e+00 6.73656e+00 + H -1.09607e+01 -2.82121e+00 6.56532e+00 + O 1.43422e+01 -5.83286e+00 5.75163e+00 + H 1.42072e+01 -6.54550e+00 5.13562e+00 + H 1.40520e+01 -6.07263e+00 6.61672e+00 + O -1.09658e+00 6.20827e+00 5.58702e+00 + H -2.04987e+00 5.94104e+00 5.55373e+00 + H -6.82508e-01 5.41005e+00 5.89003e+00 + O 8.13776e+00 2.00921e+00 1.68148e+01 + H 8.76908e+00 1.47311e+00 1.62659e+01 + H 8.54559e+00 2.38894e+00 1.76389e+01 + O 5.85530e-02 -5.94011e-01 1.74546e+01 + H 9.62140e-01 -3.14517e-01 1.72799e+01 + H 8.96428e-02 -1.51268e+00 1.77940e+01 + O 2.76735e+01 6.07294e-01 1.20603e+01 + H 2.83472e+01 7.61041e-01 1.26958e+01 + H 2.71949e+01 -1.57857e-01 1.24586e+01 + O 9.89541e+00 -7.95756e+00 8.17742e+00 + H 9.62897e+00 -8.79966e+00 8.58524e+00 + H 9.28724e+00 -7.36014e+00 8.69880e+00 + O -4.41370e+00 2.01893e+01 8.05879e+00 + H -3.76101e+00 2.08195e+01 7.70885e+00 + H -4.49934e+00 1.95070e+01 7.38700e+00 + O 1.69978e+01 3.63080e+00 1.16373e+01 + H 1.73181e+01 3.30370e+00 1.25129e+01 + H 1.70855e+01 4.57727e+00 1.16857e+01 + O 6.48319e+00 1.09264e+01 3.40103e+00 + H 5.63763e+00 1.09926e+01 2.85932e+00 + H 6.32943e+00 1.16692e+01 4.05745e+00 + O 4.49883e+00 7.78536e+00 1.31436e+01 + H 3.57897e+00 7.92015e+00 1.28978e+01 + H 4.40785e+00 7.58602e+00 1.41304e+01 + O 2.23801e+01 -2.58249e+00 1.98136e+01 + H 2.25024e+01 -2.69404e+00 1.88603e+01 + H 2.32700e+01 -2.40926e+00 2.01391e+01 + O 7.60549e+00 2.01167e+01 1.52318e+00 + H 7.40576e+00 2.04479e+01 2.44617e+00 + H 6.89393e+00 1.95406e+01 1.16986e+00 + O -9.80851e+00 1.51818e+01 5.82547e+00 + H -8.98420e+00 1.54916e+01 6.23087e+00 + H -9.53181e+00 1.46114e+01 5.10912e+00 + O 1.89878e+00 3.39080e+00 9.95468e+00 + H 2.53193e+00 3.64424e+00 1.06749e+01 + H 2.50766e+00 2.74971e+00 9.48478e+00 + O 9.54794e+00 1.39595e+01 -3.42910e+00 + H 8.80101e+00 1.35453e+01 -2.93926e+00 + H 1.02792e+01 1.39828e+01 -2.79475e+00 + O -3.92553e+00 -7.74473e+00 -9.61729e+00 + H -3.86420e+00 -6.99741e+00 -8.98787e+00 + H -3.75817e+00 -8.54726e+00 -9.04343e+00 + O 4.40924e-01 1.07127e+01 1.20586e+01 + H 8.39311e-01 9.90666e+00 1.24284e+01 + H 3.58876e-01 1.05758e+01 1.11107e+01 + O 1.21277e+01 6.70656e+00 3.12351e+00 + H 1.18665e+01 6.60036e+00 4.03971e+00 + H 1.13586e+01 6.98032e+00 2.60943e+00 + O 2.64855e+01 8.45521e+00 -1.18313e+01 + H 2.64488e+01 8.37541e+00 -1.08669e+01 + H 2.59151e+01 7.70284e+00 -1.22222e+01 + O 8.76592e+00 6.61206e+00 4.83144e+00 + H 9.47545e+00 7.33383e+00 4.67087e+00 + H 7.97602e+00 7.11755e+00 4.74199e+00 + O -4.62340e+00 1.64770e+01 6.19871e+00 + H -3.86477e+00 1.63481e+01 6.84392e+00 + H -4.32266e+00 1.73531e+01 5.96346e+00 + O 1.34005e+01 1.83837e-01 -4.66240e+00 + H 1.42490e+01 6.28182e-01 -4.64394e+00 + H 1.29981e+01 4.69258e-01 -5.47766e+00 + O 4.34821e+00 7.30338e+00 3.29043e+00 + H 3.53537e+00 7.62296e+00 3.70824e+00 + H 4.26206e+00 6.32561e+00 3.39956e+00 + O 1.95906e+01 -1.17755e+01 2.21130e+01 + H 1.93794e+01 -1.16587e+01 2.30772e+01 + H 1.92405e+01 -1.09217e+01 2.17462e+01 + &END COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/NNP/regtest-1/H2O-64_C-NNP_MD.inp b/tests/NNP/regtest-1/H2O-64_C-NNP_MD.inp index 394a5ba017..0d0f668a73 100644 --- a/tests/NNP/regtest-1/H2O-64_C-NNP_MD.inp +++ b/tests/NNP/regtest-1/H2O-64_C-NNP_MD.inp @@ -1,271 +1,15 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT H2O-64_C-NNP_MD RUN_TYPE MD - PRINT_LEVEL LOW &END GLOBAL -&FORCE_EVAL - METHOD NNP - &NNP - NNP_INPUT_FILE_NAME NNP/bulkH2O-jcp2020-cnnp/nnp-1/input.nn - SCALE_FILE_NAME NNP/bulkH2O-jcp2020-cnnp/nnp-1/scaling.data - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-1/weights - &END MODEL - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-2/weights - &END MODEL - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-3/weights - &END MODEL - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-4/weights - &END MODEL - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-5/weights - &END MODEL - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-6/weights - &END MODEL - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-7/weights - &END MODEL - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-8/weights - &END MODEL - &PRINT - &FORCES_SIGMA - &EACH - MD 1 - &END EACH - &END FORCES_SIGMA - &FORCES - &EACH - MD 1 - &END EACH - &END FORCES - &ENERGIES - &EACH - MD 1 - &END EACH - &END ENERGIES - &END PRINT - &END NNP - &SUBSYS - &COORD - O 1.78547e+01 1.48936e+01 4.30373e+00 - H 1.88171e+01 1.48191e+01 4.30668e+00 - H 1.76046e+01 1.40681e+01 4.71635e+00 - O 5.08473e+00 -2.09187e+00 -1.25202e+01 - H 5.79642e+00 -1.44510e+00 -1.27056e+01 - H 5.42957e+00 -2.91898e+00 -1.21944e+01 - O 4.02996e+00 7.60544e+00 -3.68524e+00 - H 4.27003e+00 6.94768e+00 -4.41446e+00 - H 4.77458e+00 8.28889e+00 -3.67208e+00 - O -1.22265e+01 1.88922e+01 1.22586e+01 - H -1.30864e+01 1.91960e+01 1.25589e+01 - H -1.24514e+01 1.85998e+01 1.13819e+01 - O 1.36461e+00 4.68750e+00 1.60747e+01 - H 7.72200e-01 5.33188e+00 1.57089e+01 - H 9.29141e-01 4.08655e+00 1.67302e+01 - O -3.42189e+00 3.99641e+00 1.25722e+01 - H -2.47934e+00 4.05205e+00 1.23867e+01 - H -3.57781e+00 4.18579e+00 1.34994e+01 - O -1.24581e+01 5.26919e+00 -2.78020e+00 - H -1.16741e+01 4.62996e+00 -2.73820e+00 - H -1.31545e+01 4.83976e+00 -3.28648e+00 - O -1.28746e+01 1.42299e+01 1.09750e+01 - H -1.24085e+01 1.34881e+01 1.12941e+01 - H -1.21702e+01 1.49231e+01 1.07995e+01 - O 1.62166e+01 1.09216e+01 2.09580e+00 - H 1.57766e+01 1.01531e+01 2.51719e+00 - H 1.67008e+01 1.05417e+01 1.31827e+00 - O 1.01736e+01 1.29294e+01 3.09205e+00 - H 1.07736e+01 1.26309e+01 3.73607e+00 - H 9.56179e+00 1.21322e+01 2.94022e+00 - O 7.77605e+00 4.98249e+00 -2.29855e+00 - H 8.07228e+00 4.60108e+00 -1.47153e+00 - H 6.99714e+00 5.40667e+00 -2.04022e+00 - O 1.45828e+01 2.43851e+00 2.33359e+00 - H 1.38598e+01 2.38788e+00 1.70989e+00 - H 1.44095e+01 3.36726e+00 2.62982e+00 - O -6.66475e+00 9.71604e+00 2.17394e+01 - H -6.28708e+00 1.01763e+01 2.09149e+01 - H -5.93185e+00 9.37252e+00 2.22292e+01 - O 1.00730e+00 7.62893e+00 -3.71784e+00 - H 1.95122e+00 7.70838e+00 -3.49284e+00 - H 7.82096e-01 6.70589e+00 -3.39957e+00 - O -2.00359e+00 8.81074e+00 4.64761e+00 - H -2.33580e+00 9.40933e+00 3.96349e+00 - H -1.02960e+00 8.88476e+00 4.52207e+00 - O 1.22512e+01 1.02395e+01 9.10079e+00 - H 1.26698e+01 1.09565e+01 8.67039e+00 - H 1.27142e+01 9.38279e+00 8.86118e+00 - O -2.44413e-01 1.58435e+01 1.32546e+01 - H 4.70418e-03 1.66272e+01 1.27534e+01 - H -4.22892e-01 1.52262e+01 1.25256e+01 - O 1.72535e+01 -6.21439e+00 1.89575e+01 - H 1.72624e+01 -7.18011e+00 1.89259e+01 - H 1.64465e+01 -5.96877e+00 1.85268e+01 - O 1.57232e+00 8.55013e+00 3.48535e+00 - H 1.78649e+00 8.35399e+00 4.39869e+00 - H 9.16331e-01 7.79040e+00 3.31060e+00 - O 9.73687e+00 1.05344e+01 -1.23350e+01 - H 9.33966e+00 1.14367e+01 -1.23735e+01 - H 1.07177e+01 1.06235e+01 -1.25126e+01 - O 3.19186e+00 -1.70399e+00 6.69143e+00 - H 2.64086e+00 -9.10809e-01 6.70096e+00 - H 3.29213e+00 -1.99342e+00 7.64120e+00 - O 5.01286e+00 3.41556e+00 7.01155e+00 - H 5.25540e+00 3.30163e+00 7.95343e+00 - H 5.82406e+00 3.47012e+00 6.52344e+00 - O 1.62156e+01 -8.66637e-01 -2.85105e+00 - H 1.70564e+01 -1.46010e+00 -2.85949e+00 - H 1.58233e+01 -9.45766e-01 -1.95729e+00 - O 1.83924e+01 1.54523e+01 9.37872e+00 - H 1.77021e+01 1.55025e+01 1.00248e+01 - H 1.90378e+01 1.61722e+01 9.59111e+00 - O 1.24374e+01 -8.71873e+00 -6.55194e+00 - H 1.32456e+01 -9.18214e+00 -6.25474e+00 - H 1.17443e+01 -9.43587e+00 -6.45253e+00 - O -2.12768e+00 -4.80632e+00 1.36396e+01 - H -1.96159e+00 -3.92263e+00 1.32748e+01 - H -3.14023e+00 -4.92484e+00 1.35854e+01 - O 5.47695e+00 -1.27886e+01 1.81295e+01 - H 6.04948e+00 -1.29269e+01 1.88822e+01 - H 4.74944e+00 -1.34313e+01 1.82705e+01 - O 9.06380e+00 1.35284e+01 1.29268e+01 - H 9.07296e+00 1.44234e+01 1.26473e+01 - H 9.45712e+00 1.34905e+01 1.38276e+01 - O 6.54756e+00 -1.19597e+01 1.23068e+01 - H 5.90365e+00 -1.14874e+01 1.28455e+01 - H 7.46789e+00 -1.16610e+01 1.25290e+01 - O -3.25432e+00 -2.19516e+00 1.51833e+01 - H -3.21119e+00 -2.38945e+00 1.42337e+01 - H -4.18029e+00 -2.00474e+00 1.54965e+01 - O 1.91612e+01 2.06427e+01 4.17300e+00 - H 1.82599e+01 2.04221e+01 4.00929e+00 - H 1.91792e+01 2.15952e+01 4.03867e+00 - O 1.66290e+01 4.75612e+00 3.61679e+00 - H 1.74165e+01 4.29018e+00 3.87743e+00 - H 1.59040e+01 4.43119e+00 4.10392e+00 - O -1.44686e+01 1.26932e+00 -6.11559e+00 - H -1.39041e+01 5.86834e-01 -6.47353e+00 - H -1.47800e+01 1.12280e+00 -5.19548e+00 - O 2.42216e+00 1.29159e+01 4.10819e+00 - H 1.94154e+00 1.35142e+01 3.57260e+00 - H 2.79204e+00 1.23487e+01 3.45220e+00 - O 1.73061e+01 1.46385e+01 1.43734e+00 - H 1.63960e+01 1.47548e+01 1.71543e+00 - H 1.76820e+01 1.46746e+01 2.27931e+00 - O 3.42317e+00 1.38776e+01 8.37823e+00 - H 4.23289e+00 1.39700e+01 7.90067e+00 - H 3.52615e+00 1.31451e+01 8.97284e+00 - O -4.91217e+00 2.36164e+01 2.01281e+01 - H -4.02584e+00 2.34706e+01 1.97583e+01 - H -4.83605e+00 2.41434e+01 2.09762e+01 - O 2.03093e+01 8.75645e+00 -1.55507e+00 - H 2.10323e+01 9.38853e+00 -1.42815e+00 - H 2.04404e+01 8.12820e+00 -2.30558e+00 - O 1.76327e+01 6.21611e+00 -1.45303e+00 - H 1.71851e+01 6.65247e+00 -2.18930e+00 - H 1.75960e+01 6.94078e+00 -7.72611e-01 - O -1.18565e+01 -3.09341e+00 6.38427e+00 - H -1.19187e+01 -3.99992e+00 6.73656e+00 - H -1.09607e+01 -2.82121e+00 6.56532e+00 - O 1.43422e+01 -5.83286e+00 5.75163e+00 - H 1.42072e+01 -6.54550e+00 5.13562e+00 - H 1.40520e+01 -6.07263e+00 6.61672e+00 - O -1.09658e+00 6.20827e+00 5.58702e+00 - H -2.04987e+00 5.94104e+00 5.55373e+00 - H -6.82508e-01 5.41005e+00 5.89003e+00 - O 8.13776e+00 2.00921e+00 1.68148e+01 - H 8.76908e+00 1.47311e+00 1.62659e+01 - H 8.54559e+00 2.38894e+00 1.76389e+01 - O 5.85530e-02 -5.94011e-01 1.74546e+01 - H 9.62140e-01 -3.14517e-01 1.72799e+01 - H 8.96428e-02 -1.51268e+00 1.77940e+01 - O 2.76735e+01 6.07294e-01 1.20603e+01 - H 2.83472e+01 7.61041e-01 1.26958e+01 - H 2.71949e+01 -1.57857e-01 1.24586e+01 - O 9.89541e+00 -7.95756e+00 8.17742e+00 - H 9.62897e+00 -8.79966e+00 8.58524e+00 - H 9.28724e+00 -7.36014e+00 8.69880e+00 - O -4.41370e+00 2.01893e+01 8.05879e+00 - H -3.76101e+00 2.08195e+01 7.70885e+00 - H -4.49934e+00 1.95070e+01 7.38700e+00 - O 1.69978e+01 3.63080e+00 1.16373e+01 - H 1.73181e+01 3.30370e+00 1.25129e+01 - H 1.70855e+01 4.57727e+00 1.16857e+01 - O 6.48319e+00 1.09264e+01 3.40103e+00 - H 5.63763e+00 1.09926e+01 2.85932e+00 - H 6.32943e+00 1.16692e+01 4.05745e+00 - O 4.49883e+00 7.78536e+00 1.31436e+01 - H 3.57897e+00 7.92015e+00 1.28978e+01 - H 4.40785e+00 7.58602e+00 1.41304e+01 - O 2.23801e+01 -2.58249e+00 1.98136e+01 - H 2.25024e+01 -2.69404e+00 1.88603e+01 - H 2.32700e+01 -2.40926e+00 2.01391e+01 - O 7.60549e+00 2.01167e+01 1.52318e+00 - H 7.40576e+00 2.04479e+01 2.44617e+00 - H 6.89393e+00 1.95406e+01 1.16986e+00 - O -9.80851e+00 1.51818e+01 5.82547e+00 - H -8.98420e+00 1.54916e+01 6.23087e+00 - H -9.53181e+00 1.46114e+01 5.10912e+00 - O 1.89878e+00 3.39080e+00 9.95468e+00 - H 2.53193e+00 3.64424e+00 1.06749e+01 - H 2.50766e+00 2.74971e+00 9.48478e+00 - O 9.54794e+00 1.39595e+01 -3.42910e+00 - H 8.80101e+00 1.35453e+01 -2.93926e+00 - H 1.02792e+01 1.39828e+01 -2.79475e+00 - O -3.92553e+00 -7.74473e+00 -9.61729e+00 - H -3.86420e+00 -6.99741e+00 -8.98787e+00 - H -3.75817e+00 -8.54726e+00 -9.04343e+00 - O 4.40924e-01 1.07127e+01 1.20586e+01 - H 8.39311e-01 9.90666e+00 1.24284e+01 - H 3.58876e-01 1.05758e+01 1.11107e+01 - O 1.21277e+01 6.70656e+00 3.12351e+00 - H 1.18665e+01 6.60036e+00 4.03971e+00 - H 1.13586e+01 6.98032e+00 2.60943e+00 - O 2.64855e+01 8.45521e+00 -1.18313e+01 - H 2.64488e+01 8.37541e+00 -1.08669e+01 - H 2.59151e+01 7.70284e+00 -1.22222e+01 - O 8.76592e+00 6.61206e+00 4.83144e+00 - H 9.47545e+00 7.33383e+00 4.67087e+00 - H 7.97602e+00 7.11755e+00 4.74199e+00 - O -4.62340e+00 1.64770e+01 6.19871e+00 - H -3.86477e+00 1.63481e+01 6.84392e+00 - H -4.32266e+00 1.73531e+01 5.96346e+00 - O 1.34005e+01 1.83837e-01 -4.66240e+00 - H 1.42490e+01 6.28182e-01 -4.64394e+00 - H 1.29981e+01 4.69258e-01 -5.47766e+00 - O 4.34821e+00 7.30338e+00 3.29043e+00 - H 3.53537e+00 7.62296e+00 3.70824e+00 - H 4.26206e+00 6.32561e+00 3.39956e+00 - O 1.95906e+01 -1.17755e+01 2.21130e+01 - H 1.93794e+01 -1.16587e+01 2.30772e+01 - H 1.92405e+01 -1.09217e+01 2.17462e+01 - &END COORD - &CELL - ABC [angstrom] 12.42 12.42 12.42 - PERIODIC XYZ - &END CELL - &END SUBSYS -&END FORCE_EVAL - &MOTION &MD ENSEMBLE NVT STEPS 10 - TIMESTEP 0.5 TEMPERATURE 300 - &THERMOSTAT - TYPE CSVR - REGION GLOBAL - &CSVR - TIMECON 30.00 - &END CSVR - &END THERMOSTAT + TIMESTEP 0.5 &PRINT FORCE_LAST &ENERGY @@ -274,6 +18,13 @@ &END EACH &END ENERGY &END PRINT + &THERMOSTAT + REGION GLOBAL + TYPE CSVR + &CSVR + TIMECON 30.00 + &END CSVR + &END THERMOSTAT &END MD &PRINT &TRAJECTORY @@ -283,3 +34,252 @@ &END TRAJECTORY &END PRINT &END MOTION + +&FORCE_EVAL + METHOD NNP + &NNP + NNP_INPUT_FILE_NAME NNP/bulkH2O-jcp2020-cnnp/nnp-1/input.nn + SCALE_FILE_NAME NNP/bulkH2O-jcp2020-cnnp/nnp-1/scaling.data + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-1/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-2/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-3/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-4/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-5/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-6/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-7/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-8/weights + &END MODEL + &PRINT + &ENERGIES + &EACH + MD 1 + &END EACH + &END ENERGIES + &FORCES + &EACH + MD 1 + &END EACH + &END FORCES + &FORCES_SIGMA + &EACH + MD 1 + &END EACH + &END FORCES_SIGMA + &END PRINT + &END NNP + &SUBSYS + &CELL + ABC [angstrom] 12.42 12.42 12.42 + PERIODIC XYZ + &END CELL + &COORD + O 1.78547e+01 1.48936e+01 4.30373e+00 + H 1.88171e+01 1.48191e+01 4.30668e+00 + H 1.76046e+01 1.40681e+01 4.71635e+00 + O 5.08473e+00 -2.09187e+00 -1.25202e+01 + H 5.79642e+00 -1.44510e+00 -1.27056e+01 + H 5.42957e+00 -2.91898e+00 -1.21944e+01 + O 4.02996e+00 7.60544e+00 -3.68524e+00 + H 4.27003e+00 6.94768e+00 -4.41446e+00 + H 4.77458e+00 8.28889e+00 -3.67208e+00 + O -1.22265e+01 1.88922e+01 1.22586e+01 + H -1.30864e+01 1.91960e+01 1.25589e+01 + H -1.24514e+01 1.85998e+01 1.13819e+01 + O 1.36461e+00 4.68750e+00 1.60747e+01 + H 7.72200e-01 5.33188e+00 1.57089e+01 + H 9.29141e-01 4.08655e+00 1.67302e+01 + O -3.42189e+00 3.99641e+00 1.25722e+01 + H -2.47934e+00 4.05205e+00 1.23867e+01 + H -3.57781e+00 4.18579e+00 1.34994e+01 + O -1.24581e+01 5.26919e+00 -2.78020e+00 + H -1.16741e+01 4.62996e+00 -2.73820e+00 + H -1.31545e+01 4.83976e+00 -3.28648e+00 + O -1.28746e+01 1.42299e+01 1.09750e+01 + H -1.24085e+01 1.34881e+01 1.12941e+01 + H -1.21702e+01 1.49231e+01 1.07995e+01 + O 1.62166e+01 1.09216e+01 2.09580e+00 + H 1.57766e+01 1.01531e+01 2.51719e+00 + H 1.67008e+01 1.05417e+01 1.31827e+00 + O 1.01736e+01 1.29294e+01 3.09205e+00 + H 1.07736e+01 1.26309e+01 3.73607e+00 + H 9.56179e+00 1.21322e+01 2.94022e+00 + O 7.77605e+00 4.98249e+00 -2.29855e+00 + H 8.07228e+00 4.60108e+00 -1.47153e+00 + H 6.99714e+00 5.40667e+00 -2.04022e+00 + O 1.45828e+01 2.43851e+00 2.33359e+00 + H 1.38598e+01 2.38788e+00 1.70989e+00 + H 1.44095e+01 3.36726e+00 2.62982e+00 + O -6.66475e+00 9.71604e+00 2.17394e+01 + H -6.28708e+00 1.01763e+01 2.09149e+01 + H -5.93185e+00 9.37252e+00 2.22292e+01 + O 1.00730e+00 7.62893e+00 -3.71784e+00 + H 1.95122e+00 7.70838e+00 -3.49284e+00 + H 7.82096e-01 6.70589e+00 -3.39957e+00 + O -2.00359e+00 8.81074e+00 4.64761e+00 + H -2.33580e+00 9.40933e+00 3.96349e+00 + H -1.02960e+00 8.88476e+00 4.52207e+00 + O 1.22512e+01 1.02395e+01 9.10079e+00 + H 1.26698e+01 1.09565e+01 8.67039e+00 + H 1.27142e+01 9.38279e+00 8.86118e+00 + O -2.44413e-01 1.58435e+01 1.32546e+01 + H 4.70418e-03 1.66272e+01 1.27534e+01 + H -4.22892e-01 1.52262e+01 1.25256e+01 + O 1.72535e+01 -6.21439e+00 1.89575e+01 + H 1.72624e+01 -7.18011e+00 1.89259e+01 + H 1.64465e+01 -5.96877e+00 1.85268e+01 + O 1.57232e+00 8.55013e+00 3.48535e+00 + H 1.78649e+00 8.35399e+00 4.39869e+00 + H 9.16331e-01 7.79040e+00 3.31060e+00 + O 9.73687e+00 1.05344e+01 -1.23350e+01 + H 9.33966e+00 1.14367e+01 -1.23735e+01 + H 1.07177e+01 1.06235e+01 -1.25126e+01 + O 3.19186e+00 -1.70399e+00 6.69143e+00 + H 2.64086e+00 -9.10809e-01 6.70096e+00 + H 3.29213e+00 -1.99342e+00 7.64120e+00 + O 5.01286e+00 3.41556e+00 7.01155e+00 + H 5.25540e+00 3.30163e+00 7.95343e+00 + H 5.82406e+00 3.47012e+00 6.52344e+00 + O 1.62156e+01 -8.66637e-01 -2.85105e+00 + H 1.70564e+01 -1.46010e+00 -2.85949e+00 + H 1.58233e+01 -9.45766e-01 -1.95729e+00 + O 1.83924e+01 1.54523e+01 9.37872e+00 + H 1.77021e+01 1.55025e+01 1.00248e+01 + H 1.90378e+01 1.61722e+01 9.59111e+00 + O 1.24374e+01 -8.71873e+00 -6.55194e+00 + H 1.32456e+01 -9.18214e+00 -6.25474e+00 + H 1.17443e+01 -9.43587e+00 -6.45253e+00 + O -2.12768e+00 -4.80632e+00 1.36396e+01 + H -1.96159e+00 -3.92263e+00 1.32748e+01 + H -3.14023e+00 -4.92484e+00 1.35854e+01 + O 5.47695e+00 -1.27886e+01 1.81295e+01 + H 6.04948e+00 -1.29269e+01 1.88822e+01 + H 4.74944e+00 -1.34313e+01 1.82705e+01 + O 9.06380e+00 1.35284e+01 1.29268e+01 + H 9.07296e+00 1.44234e+01 1.26473e+01 + H 9.45712e+00 1.34905e+01 1.38276e+01 + O 6.54756e+00 -1.19597e+01 1.23068e+01 + H 5.90365e+00 -1.14874e+01 1.28455e+01 + H 7.46789e+00 -1.16610e+01 1.25290e+01 + O -3.25432e+00 -2.19516e+00 1.51833e+01 + H -3.21119e+00 -2.38945e+00 1.42337e+01 + H -4.18029e+00 -2.00474e+00 1.54965e+01 + O 1.91612e+01 2.06427e+01 4.17300e+00 + H 1.82599e+01 2.04221e+01 4.00929e+00 + H 1.91792e+01 2.15952e+01 4.03867e+00 + O 1.66290e+01 4.75612e+00 3.61679e+00 + H 1.74165e+01 4.29018e+00 3.87743e+00 + H 1.59040e+01 4.43119e+00 4.10392e+00 + O -1.44686e+01 1.26932e+00 -6.11559e+00 + H -1.39041e+01 5.86834e-01 -6.47353e+00 + H -1.47800e+01 1.12280e+00 -5.19548e+00 + O 2.42216e+00 1.29159e+01 4.10819e+00 + H 1.94154e+00 1.35142e+01 3.57260e+00 + H 2.79204e+00 1.23487e+01 3.45220e+00 + O 1.73061e+01 1.46385e+01 1.43734e+00 + H 1.63960e+01 1.47548e+01 1.71543e+00 + H 1.76820e+01 1.46746e+01 2.27931e+00 + O 3.42317e+00 1.38776e+01 8.37823e+00 + H 4.23289e+00 1.39700e+01 7.90067e+00 + H 3.52615e+00 1.31451e+01 8.97284e+00 + O -4.91217e+00 2.36164e+01 2.01281e+01 + H -4.02584e+00 2.34706e+01 1.97583e+01 + H -4.83605e+00 2.41434e+01 2.09762e+01 + O 2.03093e+01 8.75645e+00 -1.55507e+00 + H 2.10323e+01 9.38853e+00 -1.42815e+00 + H 2.04404e+01 8.12820e+00 -2.30558e+00 + O 1.76327e+01 6.21611e+00 -1.45303e+00 + H 1.71851e+01 6.65247e+00 -2.18930e+00 + H 1.75960e+01 6.94078e+00 -7.72611e-01 + O -1.18565e+01 -3.09341e+00 6.38427e+00 + H -1.19187e+01 -3.99992e+00 6.73656e+00 + H -1.09607e+01 -2.82121e+00 6.56532e+00 + O 1.43422e+01 -5.83286e+00 5.75163e+00 + H 1.42072e+01 -6.54550e+00 5.13562e+00 + H 1.40520e+01 -6.07263e+00 6.61672e+00 + O -1.09658e+00 6.20827e+00 5.58702e+00 + H -2.04987e+00 5.94104e+00 5.55373e+00 + H -6.82508e-01 5.41005e+00 5.89003e+00 + O 8.13776e+00 2.00921e+00 1.68148e+01 + H 8.76908e+00 1.47311e+00 1.62659e+01 + H 8.54559e+00 2.38894e+00 1.76389e+01 + O 5.85530e-02 -5.94011e-01 1.74546e+01 + H 9.62140e-01 -3.14517e-01 1.72799e+01 + H 8.96428e-02 -1.51268e+00 1.77940e+01 + O 2.76735e+01 6.07294e-01 1.20603e+01 + H 2.83472e+01 7.61041e-01 1.26958e+01 + H 2.71949e+01 -1.57857e-01 1.24586e+01 + O 9.89541e+00 -7.95756e+00 8.17742e+00 + H 9.62897e+00 -8.79966e+00 8.58524e+00 + H 9.28724e+00 -7.36014e+00 8.69880e+00 + O -4.41370e+00 2.01893e+01 8.05879e+00 + H -3.76101e+00 2.08195e+01 7.70885e+00 + H -4.49934e+00 1.95070e+01 7.38700e+00 + O 1.69978e+01 3.63080e+00 1.16373e+01 + H 1.73181e+01 3.30370e+00 1.25129e+01 + H 1.70855e+01 4.57727e+00 1.16857e+01 + O 6.48319e+00 1.09264e+01 3.40103e+00 + H 5.63763e+00 1.09926e+01 2.85932e+00 + H 6.32943e+00 1.16692e+01 4.05745e+00 + O 4.49883e+00 7.78536e+00 1.31436e+01 + H 3.57897e+00 7.92015e+00 1.28978e+01 + H 4.40785e+00 7.58602e+00 1.41304e+01 + O 2.23801e+01 -2.58249e+00 1.98136e+01 + H 2.25024e+01 -2.69404e+00 1.88603e+01 + H 2.32700e+01 -2.40926e+00 2.01391e+01 + O 7.60549e+00 2.01167e+01 1.52318e+00 + H 7.40576e+00 2.04479e+01 2.44617e+00 + H 6.89393e+00 1.95406e+01 1.16986e+00 + O -9.80851e+00 1.51818e+01 5.82547e+00 + H -8.98420e+00 1.54916e+01 6.23087e+00 + H -9.53181e+00 1.46114e+01 5.10912e+00 + O 1.89878e+00 3.39080e+00 9.95468e+00 + H 2.53193e+00 3.64424e+00 1.06749e+01 + H 2.50766e+00 2.74971e+00 9.48478e+00 + O 9.54794e+00 1.39595e+01 -3.42910e+00 + H 8.80101e+00 1.35453e+01 -2.93926e+00 + H 1.02792e+01 1.39828e+01 -2.79475e+00 + O -3.92553e+00 -7.74473e+00 -9.61729e+00 + H -3.86420e+00 -6.99741e+00 -8.98787e+00 + H -3.75817e+00 -8.54726e+00 -9.04343e+00 + O 4.40924e-01 1.07127e+01 1.20586e+01 + H 8.39311e-01 9.90666e+00 1.24284e+01 + H 3.58876e-01 1.05758e+01 1.11107e+01 + O 1.21277e+01 6.70656e+00 3.12351e+00 + H 1.18665e+01 6.60036e+00 4.03971e+00 + H 1.13586e+01 6.98032e+00 2.60943e+00 + O 2.64855e+01 8.45521e+00 -1.18313e+01 + H 2.64488e+01 8.37541e+00 -1.08669e+01 + H 2.59151e+01 7.70284e+00 -1.22222e+01 + O 8.76592e+00 6.61206e+00 4.83144e+00 + H 9.47545e+00 7.33383e+00 4.67087e+00 + H 7.97602e+00 7.11755e+00 4.74199e+00 + O -4.62340e+00 1.64770e+01 6.19871e+00 + H -3.86477e+00 1.63481e+01 6.84392e+00 + H -4.32266e+00 1.73531e+01 5.96346e+00 + O 1.34005e+01 1.83837e-01 -4.66240e+00 + H 1.42490e+01 6.28182e-01 -4.64394e+00 + H 1.29981e+01 4.69258e-01 -5.47766e+00 + O 4.34821e+00 7.30338e+00 3.29043e+00 + H 3.53537e+00 7.62296e+00 3.70824e+00 + H 4.26206e+00 6.32561e+00 3.39956e+00 + O 1.95906e+01 -1.17755e+01 2.21130e+01 + H 1.93794e+01 -1.16587e+01 2.30772e+01 + H 1.92405e+01 -1.09217e+01 2.17462e+01 + &END COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/NNP/regtest-1/H2O-64_C-NNP_biased_MD.inp b/tests/NNP/regtest-1/H2O-64_C-NNP_biased_MD.inp index 5515e5d30f..35b8a91c32 100644 --- a/tests/NNP/regtest-1/H2O-64_C-NNP_biased_MD.inp +++ b/tests/NNP/regtest-1/H2O-64_C-NNP_biased_MD.inp @@ -1,284 +1,15 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT H2O-64_C-NNP_biased_MD RUN_TYPE MD - PRINT_LEVEL LOW &END GLOBAL -&FORCE_EVAL - METHOD NNP - &NNP - NNP_INPUT_FILE_NAME NNP/bulkH2O-jcp2020-cnnp/nnp-1/input.nn - SCALE_FILE_NAME NNP/bulkH2O-jcp2020-cnnp/nnp-1/scaling.data - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-1/weights - &END MODEL - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-2/weights - &END MODEL - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-3/weights - &END MODEL - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-4/weights - &END MODEL - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-5/weights - &END MODEL - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-6/weights - &END MODEL - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-7/weights - &END MODEL - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-8/weights - &END MODEL - &BIAS - SIGMA_0 [hartree] 0.0001 - K_B 5000 - ALIGN_NNP_ENERGIES 3.7512433673534811E+03 3.7512444099257964E+03 3.7512439185529488E+03 3.7512431538151554E+03 \ - 3.7512424733561511E+03 3.7512436390725293E+03 3.7512420236900825E+03 3.7512430756277122E+03 - &PRINT - &BIAS_ENERGY - &EACH - MD 1 - &END EACH - &END BIAS_ENERGY - &END PRINT - &END BIAS - &PRINT - &FORCES_SIGMA - &EACH - MD 1 - &END EACH - &END FORCES_SIGMA - &FORCES - &EACH - MD 1 - &END EACH - &END FORCES - &ENERGIES - &EACH - MD 1 - &END EACH - &END ENERGIES - &END PRINT - &END NNP - &SUBSYS - &COORD - O 1.78547e+01 1.48936e+01 4.30373e+00 - H 1.88171e+01 1.48191e+01 4.30668e+00 - H 1.76046e+01 1.40681e+01 4.71635e+00 - O 5.08473e+00 -2.09187e+00 -1.25202e+01 - H 5.79642e+00 -1.44510e+00 -1.27056e+01 - H 5.42957e+00 -2.91898e+00 -1.21944e+01 - O 4.02996e+00 7.60544e+00 -3.68524e+00 - H 4.27003e+00 6.94768e+00 -4.41446e+00 - H 4.77458e+00 8.28889e+00 -3.67208e+00 - O -1.22265e+01 1.88922e+01 1.22586e+01 - H -1.30864e+01 1.91960e+01 1.25589e+01 - H -1.24514e+01 1.85998e+01 1.13819e+01 - O 1.36461e+00 4.68750e+00 1.60747e+01 - H 7.72200e-01 5.33188e+00 1.57089e+01 - H 9.29141e-01 4.08655e+00 1.67302e+01 - O -3.42189e+00 3.99641e+00 1.25722e+01 - H -2.47934e+00 4.05205e+00 1.23867e+01 - H -3.57781e+00 4.18579e+00 1.34994e+01 - O -1.24581e+01 5.26919e+00 -2.78020e+00 - H -1.16741e+01 4.62996e+00 -2.73820e+00 - H -1.31545e+01 4.83976e+00 -3.28648e+00 - O -1.28746e+01 1.42299e+01 1.09750e+01 - H -1.24085e+01 1.34881e+01 1.12941e+01 - H -1.21702e+01 1.49231e+01 1.07995e+01 - O 1.62166e+01 1.09216e+01 2.09580e+00 - H 1.57766e+01 1.01531e+01 2.51719e+00 - H 1.67008e+01 1.05417e+01 1.31827e+00 - O 1.01736e+01 1.29294e+01 3.09205e+00 - H 1.07736e+01 1.26309e+01 3.73607e+00 - H 9.56179e+00 1.21322e+01 2.94022e+00 - O 7.77605e+00 4.98249e+00 -2.29855e+00 - H 8.07228e+00 4.60108e+00 -1.47153e+00 - H 6.99714e+00 5.40667e+00 -2.04022e+00 - O 1.45828e+01 2.43851e+00 2.33359e+00 - H 1.38598e+01 2.38788e+00 1.70989e+00 - H 1.44095e+01 3.36726e+00 2.62982e+00 - O -6.66475e+00 9.71604e+00 2.17394e+01 - H -6.28708e+00 1.01763e+01 2.09149e+01 - H -5.93185e+00 9.37252e+00 2.22292e+01 - O 1.00730e+00 7.62893e+00 -3.71784e+00 - H 1.95122e+00 7.70838e+00 -3.49284e+00 - H 7.82096e-01 6.70589e+00 -3.39957e+00 - O -2.00359e+00 8.81074e+00 4.64761e+00 - H -2.33580e+00 9.40933e+00 3.96349e+00 - H -1.02960e+00 8.88476e+00 4.52207e+00 - O 1.22512e+01 1.02395e+01 9.10079e+00 - H 1.26698e+01 1.09565e+01 8.67039e+00 - H 1.27142e+01 9.38279e+00 8.86118e+00 - O -2.44413e-01 1.58435e+01 1.32546e+01 - H 4.70418e-03 1.66272e+01 1.27534e+01 - H -4.22892e-01 1.52262e+01 1.25256e+01 - O 1.72535e+01 -6.21439e+00 1.89575e+01 - H 1.72624e+01 -7.18011e+00 1.89259e+01 - H 1.64465e+01 -5.96877e+00 1.85268e+01 - O 1.57232e+00 8.55013e+00 3.48535e+00 - H 1.78649e+00 8.35399e+00 4.39869e+00 - H 9.16331e-01 7.79040e+00 3.31060e+00 - O 9.73687e+00 1.05344e+01 -1.23350e+01 - H 9.33966e+00 1.14367e+01 -1.23735e+01 - H 1.07177e+01 1.06235e+01 -1.25126e+01 - O 3.19186e+00 -1.70399e+00 6.69143e+00 - H 2.64086e+00 -9.10809e-01 6.70096e+00 - H 3.29213e+00 -1.99342e+00 7.64120e+00 - O 5.01286e+00 3.41556e+00 7.01155e+00 - H 5.25540e+00 3.30163e+00 7.95343e+00 - H 5.82406e+00 3.47012e+00 6.52344e+00 - O 1.62156e+01 -8.66637e-01 -2.85105e+00 - H 1.70564e+01 -1.46010e+00 -2.85949e+00 - H 1.58233e+01 -9.45766e-01 -1.95729e+00 - O 1.83924e+01 1.54523e+01 9.37872e+00 - H 1.77021e+01 1.55025e+01 1.00248e+01 - H 1.90378e+01 1.61722e+01 9.59111e+00 - O 1.24374e+01 -8.71873e+00 -6.55194e+00 - H 1.32456e+01 -9.18214e+00 -6.25474e+00 - H 1.17443e+01 -9.43587e+00 -6.45253e+00 - O -2.12768e+00 -4.80632e+00 1.36396e+01 - H -1.96159e+00 -3.92263e+00 1.32748e+01 - H -3.14023e+00 -4.92484e+00 1.35854e+01 - O 5.47695e+00 -1.27886e+01 1.81295e+01 - H 6.04948e+00 -1.29269e+01 1.88822e+01 - H 4.74944e+00 -1.34313e+01 1.82705e+01 - O 9.06380e+00 1.35284e+01 1.29268e+01 - H 9.07296e+00 1.44234e+01 1.26473e+01 - H 9.45712e+00 1.34905e+01 1.38276e+01 - O 6.54756e+00 -1.19597e+01 1.23068e+01 - H 5.90365e+00 -1.14874e+01 1.28455e+01 - H 7.46789e+00 -1.16610e+01 1.25290e+01 - O -3.25432e+00 -2.19516e+00 1.51833e+01 - H -3.21119e+00 -2.38945e+00 1.42337e+01 - H -4.18029e+00 -2.00474e+00 1.54965e+01 - O 1.91612e+01 2.06427e+01 4.17300e+00 - H 1.82599e+01 2.04221e+01 4.00929e+00 - H 1.91792e+01 2.15952e+01 4.03867e+00 - O 1.66290e+01 4.75612e+00 3.61679e+00 - H 1.74165e+01 4.29018e+00 3.87743e+00 - H 1.59040e+01 4.43119e+00 4.10392e+00 - O -1.44686e+01 1.26932e+00 -6.11559e+00 - H -1.39041e+01 5.86834e-01 -6.47353e+00 - H -1.47800e+01 1.12280e+00 -5.19548e+00 - O 2.42216e+00 1.29159e+01 4.10819e+00 - H 1.94154e+00 1.35142e+01 3.57260e+00 - H 2.79204e+00 1.23487e+01 3.45220e+00 - O 1.73061e+01 1.46385e+01 1.43734e+00 - H 1.63960e+01 1.47548e+01 1.71543e+00 - H 1.76820e+01 1.46746e+01 2.27931e+00 - O 3.42317e+00 1.38776e+01 8.37823e+00 - H 4.23289e+00 1.39700e+01 7.90067e+00 - H 3.52615e+00 1.31451e+01 8.97284e+00 - O -4.91217e+00 2.36164e+01 2.01281e+01 - H -4.02584e+00 2.34706e+01 1.97583e+01 - H -4.83605e+00 2.41434e+01 2.09762e+01 - O 2.03093e+01 8.75645e+00 -1.55507e+00 - H 2.10323e+01 9.38853e+00 -1.42815e+00 - H 2.04404e+01 8.12820e+00 -2.30558e+00 - O 1.76327e+01 6.21611e+00 -1.45303e+00 - H 1.71851e+01 6.65247e+00 -2.18930e+00 - H 1.75960e+01 6.94078e+00 -7.72611e-01 - O -1.18565e+01 -3.09341e+00 6.38427e+00 - H -1.19187e+01 -3.99992e+00 6.73656e+00 - H -1.09607e+01 -2.82121e+00 6.56532e+00 - O 1.43422e+01 -5.83286e+00 5.75163e+00 - H 1.42072e+01 -6.54550e+00 5.13562e+00 - H 1.40520e+01 -6.07263e+00 6.61672e+00 - O -1.09658e+00 6.20827e+00 5.58702e+00 - H -2.04987e+00 5.94104e+00 5.55373e+00 - H -6.82508e-01 5.41005e+00 5.89003e+00 - O 8.13776e+00 2.00921e+00 1.68148e+01 - H 8.76908e+00 1.47311e+00 1.62659e+01 - H 8.54559e+00 2.38894e+00 1.76389e+01 - O 5.85530e-02 -5.94011e-01 1.74546e+01 - H 9.62140e-01 -3.14517e-01 1.72799e+01 - H 8.96428e-02 -1.51268e+00 1.77940e+01 - O 2.76735e+01 6.07294e-01 1.20603e+01 - H 2.83472e+01 7.61041e-01 1.26958e+01 - H 2.71949e+01 -1.57857e-01 1.24586e+01 - O 9.89541e+00 -7.95756e+00 8.17742e+00 - H 9.62897e+00 -8.79966e+00 8.58524e+00 - H 9.28724e+00 -7.36014e+00 8.69880e+00 - O -4.41370e+00 2.01893e+01 8.05879e+00 - H -3.76101e+00 2.08195e+01 7.70885e+00 - H -4.49934e+00 1.95070e+01 7.38700e+00 - O 1.69978e+01 3.63080e+00 1.16373e+01 - H 1.73181e+01 3.30370e+00 1.25129e+01 - H 1.70855e+01 4.57727e+00 1.16857e+01 - O 6.48319e+00 1.09264e+01 3.40103e+00 - H 5.63763e+00 1.09926e+01 2.85932e+00 - H 6.32943e+00 1.16692e+01 4.05745e+00 - O 4.49883e+00 7.78536e+00 1.31436e+01 - H 3.57897e+00 7.92015e+00 1.28978e+01 - H 4.40785e+00 7.58602e+00 1.41304e+01 - O 2.23801e+01 -2.58249e+00 1.98136e+01 - H 2.25024e+01 -2.69404e+00 1.88603e+01 - H 2.32700e+01 -2.40926e+00 2.01391e+01 - O 7.60549e+00 2.01167e+01 1.52318e+00 - H 7.40576e+00 2.04479e+01 2.44617e+00 - H 6.89393e+00 1.95406e+01 1.16986e+00 - O -9.80851e+00 1.51818e+01 5.82547e+00 - H -8.98420e+00 1.54916e+01 6.23087e+00 - H -9.53181e+00 1.46114e+01 5.10912e+00 - O 1.89878e+00 3.39080e+00 9.95468e+00 - H 2.53193e+00 3.64424e+00 1.06749e+01 - H 2.50766e+00 2.74971e+00 9.48478e+00 - O 9.54794e+00 1.39595e+01 -3.42910e+00 - H 8.80101e+00 1.35453e+01 -2.93926e+00 - H 1.02792e+01 1.39828e+01 -2.79475e+00 - O -3.92553e+00 -7.74473e+00 -9.61729e+00 - H -3.86420e+00 -6.99741e+00 -8.98787e+00 - H -3.75817e+00 -8.54726e+00 -9.04343e+00 - O 4.40924e-01 1.07127e+01 1.20586e+01 - H 8.39311e-01 9.90666e+00 1.24284e+01 - H 3.58876e-01 1.05758e+01 1.11107e+01 - O 1.21277e+01 6.70656e+00 3.12351e+00 - H 1.18665e+01 6.60036e+00 4.03971e+00 - H 1.13586e+01 6.98032e+00 2.60943e+00 - O 2.64855e+01 8.45521e+00 -1.18313e+01 - H 2.64488e+01 8.37541e+00 -1.08669e+01 - H 2.59151e+01 7.70284e+00 -1.22222e+01 - O 8.76592e+00 6.61206e+00 4.83144e+00 - H 9.47545e+00 7.33383e+00 4.67087e+00 - H 7.97602e+00 7.11755e+00 4.74199e+00 - O -4.62340e+00 1.64770e+01 6.19871e+00 - H -3.86477e+00 1.63481e+01 6.84392e+00 - H -4.32266e+00 1.73531e+01 5.96346e+00 - O 1.34005e+01 1.83837e-01 -4.66240e+00 - H 1.42490e+01 6.28182e-01 -4.64394e+00 - H 1.29981e+01 4.69258e-01 -5.47766e+00 - O 4.34821e+00 7.30338e+00 3.29043e+00 - H 3.53537e+00 7.62296e+00 3.70824e+00 - H 4.26206e+00 6.32561e+00 3.39956e+00 - O 1.95906e+01 -1.17755e+01 2.21130e+01 - H 1.93794e+01 -1.16587e+01 2.30772e+01 - H 1.92405e+01 -1.09217e+01 2.17462e+01 - &END COORD - &CELL - ABC [angstrom] 12.42 12.42 12.42 - PERIODIC XYZ - &END CELL - &END SUBSYS -&END FORCE_EVAL - &MOTION &MD ENSEMBLE NVT STEPS 10 - TIMESTEP 0.5 TEMPERATURE 300 - &THERMOSTAT - TYPE CSVR - REGION GLOBAL - &CSVR - TIMECON 30.00 - &END CSVR - &END THERMOSTAT + TIMESTEP 0.5 &PRINT FORCE_LAST &ENERGY @@ -287,6 +18,13 @@ &END EACH &END ENERGY &END PRINT + &THERMOSTAT + REGION GLOBAL + TYPE CSVR + &CSVR + TIMECON 30.00 + &END CSVR + &END THERMOSTAT &END MD &PRINT &TRAJECTORY @@ -296,3 +34,265 @@ &END TRAJECTORY &END PRINT &END MOTION + +&FORCE_EVAL + METHOD NNP + &NNP + NNP_INPUT_FILE_NAME NNP/bulkH2O-jcp2020-cnnp/nnp-1/input.nn + SCALE_FILE_NAME NNP/bulkH2O-jcp2020-cnnp/nnp-1/scaling.data + &BIAS + SIGMA_0 [hartree] 0.0001 + K_B 5000 + ALIGN_NNP_ENERGIES 3.7512433673534811E+03 3.7512444099257964E+03 3.7512439185529488E+03 3.7512431538151554E+03 \ + 3.7512424733561511E+03 3.7512436390725293E+03 3.7512420236900825E+03 3.7512430756277122E+03 + &PRINT + &BIAS_ENERGY + &EACH + MD 1 + &END EACH + &END BIAS_ENERGY + &END PRINT + &END BIAS + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-1/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-2/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-3/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-4/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-5/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-6/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-7/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-8/weights + &END MODEL + &PRINT + &ENERGIES + &EACH + MD 1 + &END EACH + &END ENERGIES + &FORCES + &EACH + MD 1 + &END EACH + &END FORCES + &FORCES_SIGMA + &EACH + MD 1 + &END EACH + &END FORCES_SIGMA + &END PRINT + &END NNP + &SUBSYS + &CELL + ABC [angstrom] 12.42 12.42 12.42 + PERIODIC XYZ + &END CELL + &COORD + O 1.78547e+01 1.48936e+01 4.30373e+00 + H 1.88171e+01 1.48191e+01 4.30668e+00 + H 1.76046e+01 1.40681e+01 4.71635e+00 + O 5.08473e+00 -2.09187e+00 -1.25202e+01 + H 5.79642e+00 -1.44510e+00 -1.27056e+01 + H 5.42957e+00 -2.91898e+00 -1.21944e+01 + O 4.02996e+00 7.60544e+00 -3.68524e+00 + H 4.27003e+00 6.94768e+00 -4.41446e+00 + H 4.77458e+00 8.28889e+00 -3.67208e+00 + O -1.22265e+01 1.88922e+01 1.22586e+01 + H -1.30864e+01 1.91960e+01 1.25589e+01 + H -1.24514e+01 1.85998e+01 1.13819e+01 + O 1.36461e+00 4.68750e+00 1.60747e+01 + H 7.72200e-01 5.33188e+00 1.57089e+01 + H 9.29141e-01 4.08655e+00 1.67302e+01 + O -3.42189e+00 3.99641e+00 1.25722e+01 + H -2.47934e+00 4.05205e+00 1.23867e+01 + H -3.57781e+00 4.18579e+00 1.34994e+01 + O -1.24581e+01 5.26919e+00 -2.78020e+00 + H -1.16741e+01 4.62996e+00 -2.73820e+00 + H -1.31545e+01 4.83976e+00 -3.28648e+00 + O -1.28746e+01 1.42299e+01 1.09750e+01 + H -1.24085e+01 1.34881e+01 1.12941e+01 + H -1.21702e+01 1.49231e+01 1.07995e+01 + O 1.62166e+01 1.09216e+01 2.09580e+00 + H 1.57766e+01 1.01531e+01 2.51719e+00 + H 1.67008e+01 1.05417e+01 1.31827e+00 + O 1.01736e+01 1.29294e+01 3.09205e+00 + H 1.07736e+01 1.26309e+01 3.73607e+00 + H 9.56179e+00 1.21322e+01 2.94022e+00 + O 7.77605e+00 4.98249e+00 -2.29855e+00 + H 8.07228e+00 4.60108e+00 -1.47153e+00 + H 6.99714e+00 5.40667e+00 -2.04022e+00 + O 1.45828e+01 2.43851e+00 2.33359e+00 + H 1.38598e+01 2.38788e+00 1.70989e+00 + H 1.44095e+01 3.36726e+00 2.62982e+00 + O -6.66475e+00 9.71604e+00 2.17394e+01 + H -6.28708e+00 1.01763e+01 2.09149e+01 + H -5.93185e+00 9.37252e+00 2.22292e+01 + O 1.00730e+00 7.62893e+00 -3.71784e+00 + H 1.95122e+00 7.70838e+00 -3.49284e+00 + H 7.82096e-01 6.70589e+00 -3.39957e+00 + O -2.00359e+00 8.81074e+00 4.64761e+00 + H -2.33580e+00 9.40933e+00 3.96349e+00 + H -1.02960e+00 8.88476e+00 4.52207e+00 + O 1.22512e+01 1.02395e+01 9.10079e+00 + H 1.26698e+01 1.09565e+01 8.67039e+00 + H 1.27142e+01 9.38279e+00 8.86118e+00 + O -2.44413e-01 1.58435e+01 1.32546e+01 + H 4.70418e-03 1.66272e+01 1.27534e+01 + H -4.22892e-01 1.52262e+01 1.25256e+01 + O 1.72535e+01 -6.21439e+00 1.89575e+01 + H 1.72624e+01 -7.18011e+00 1.89259e+01 + H 1.64465e+01 -5.96877e+00 1.85268e+01 + O 1.57232e+00 8.55013e+00 3.48535e+00 + H 1.78649e+00 8.35399e+00 4.39869e+00 + H 9.16331e-01 7.79040e+00 3.31060e+00 + O 9.73687e+00 1.05344e+01 -1.23350e+01 + H 9.33966e+00 1.14367e+01 -1.23735e+01 + H 1.07177e+01 1.06235e+01 -1.25126e+01 + O 3.19186e+00 -1.70399e+00 6.69143e+00 + H 2.64086e+00 -9.10809e-01 6.70096e+00 + H 3.29213e+00 -1.99342e+00 7.64120e+00 + O 5.01286e+00 3.41556e+00 7.01155e+00 + H 5.25540e+00 3.30163e+00 7.95343e+00 + H 5.82406e+00 3.47012e+00 6.52344e+00 + O 1.62156e+01 -8.66637e-01 -2.85105e+00 + H 1.70564e+01 -1.46010e+00 -2.85949e+00 + H 1.58233e+01 -9.45766e-01 -1.95729e+00 + O 1.83924e+01 1.54523e+01 9.37872e+00 + H 1.77021e+01 1.55025e+01 1.00248e+01 + H 1.90378e+01 1.61722e+01 9.59111e+00 + O 1.24374e+01 -8.71873e+00 -6.55194e+00 + H 1.32456e+01 -9.18214e+00 -6.25474e+00 + H 1.17443e+01 -9.43587e+00 -6.45253e+00 + O -2.12768e+00 -4.80632e+00 1.36396e+01 + H -1.96159e+00 -3.92263e+00 1.32748e+01 + H -3.14023e+00 -4.92484e+00 1.35854e+01 + O 5.47695e+00 -1.27886e+01 1.81295e+01 + H 6.04948e+00 -1.29269e+01 1.88822e+01 + H 4.74944e+00 -1.34313e+01 1.82705e+01 + O 9.06380e+00 1.35284e+01 1.29268e+01 + H 9.07296e+00 1.44234e+01 1.26473e+01 + H 9.45712e+00 1.34905e+01 1.38276e+01 + O 6.54756e+00 -1.19597e+01 1.23068e+01 + H 5.90365e+00 -1.14874e+01 1.28455e+01 + H 7.46789e+00 -1.16610e+01 1.25290e+01 + O -3.25432e+00 -2.19516e+00 1.51833e+01 + H -3.21119e+00 -2.38945e+00 1.42337e+01 + H -4.18029e+00 -2.00474e+00 1.54965e+01 + O 1.91612e+01 2.06427e+01 4.17300e+00 + H 1.82599e+01 2.04221e+01 4.00929e+00 + H 1.91792e+01 2.15952e+01 4.03867e+00 + O 1.66290e+01 4.75612e+00 3.61679e+00 + H 1.74165e+01 4.29018e+00 3.87743e+00 + H 1.59040e+01 4.43119e+00 4.10392e+00 + O -1.44686e+01 1.26932e+00 -6.11559e+00 + H -1.39041e+01 5.86834e-01 -6.47353e+00 + H -1.47800e+01 1.12280e+00 -5.19548e+00 + O 2.42216e+00 1.29159e+01 4.10819e+00 + H 1.94154e+00 1.35142e+01 3.57260e+00 + H 2.79204e+00 1.23487e+01 3.45220e+00 + O 1.73061e+01 1.46385e+01 1.43734e+00 + H 1.63960e+01 1.47548e+01 1.71543e+00 + H 1.76820e+01 1.46746e+01 2.27931e+00 + O 3.42317e+00 1.38776e+01 8.37823e+00 + H 4.23289e+00 1.39700e+01 7.90067e+00 + H 3.52615e+00 1.31451e+01 8.97284e+00 + O -4.91217e+00 2.36164e+01 2.01281e+01 + H -4.02584e+00 2.34706e+01 1.97583e+01 + H -4.83605e+00 2.41434e+01 2.09762e+01 + O 2.03093e+01 8.75645e+00 -1.55507e+00 + H 2.10323e+01 9.38853e+00 -1.42815e+00 + H 2.04404e+01 8.12820e+00 -2.30558e+00 + O 1.76327e+01 6.21611e+00 -1.45303e+00 + H 1.71851e+01 6.65247e+00 -2.18930e+00 + H 1.75960e+01 6.94078e+00 -7.72611e-01 + O -1.18565e+01 -3.09341e+00 6.38427e+00 + H -1.19187e+01 -3.99992e+00 6.73656e+00 + H -1.09607e+01 -2.82121e+00 6.56532e+00 + O 1.43422e+01 -5.83286e+00 5.75163e+00 + H 1.42072e+01 -6.54550e+00 5.13562e+00 + H 1.40520e+01 -6.07263e+00 6.61672e+00 + O -1.09658e+00 6.20827e+00 5.58702e+00 + H -2.04987e+00 5.94104e+00 5.55373e+00 + H -6.82508e-01 5.41005e+00 5.89003e+00 + O 8.13776e+00 2.00921e+00 1.68148e+01 + H 8.76908e+00 1.47311e+00 1.62659e+01 + H 8.54559e+00 2.38894e+00 1.76389e+01 + O 5.85530e-02 -5.94011e-01 1.74546e+01 + H 9.62140e-01 -3.14517e-01 1.72799e+01 + H 8.96428e-02 -1.51268e+00 1.77940e+01 + O 2.76735e+01 6.07294e-01 1.20603e+01 + H 2.83472e+01 7.61041e-01 1.26958e+01 + H 2.71949e+01 -1.57857e-01 1.24586e+01 + O 9.89541e+00 -7.95756e+00 8.17742e+00 + H 9.62897e+00 -8.79966e+00 8.58524e+00 + H 9.28724e+00 -7.36014e+00 8.69880e+00 + O -4.41370e+00 2.01893e+01 8.05879e+00 + H -3.76101e+00 2.08195e+01 7.70885e+00 + H -4.49934e+00 1.95070e+01 7.38700e+00 + O 1.69978e+01 3.63080e+00 1.16373e+01 + H 1.73181e+01 3.30370e+00 1.25129e+01 + H 1.70855e+01 4.57727e+00 1.16857e+01 + O 6.48319e+00 1.09264e+01 3.40103e+00 + H 5.63763e+00 1.09926e+01 2.85932e+00 + H 6.32943e+00 1.16692e+01 4.05745e+00 + O 4.49883e+00 7.78536e+00 1.31436e+01 + H 3.57897e+00 7.92015e+00 1.28978e+01 + H 4.40785e+00 7.58602e+00 1.41304e+01 + O 2.23801e+01 -2.58249e+00 1.98136e+01 + H 2.25024e+01 -2.69404e+00 1.88603e+01 + H 2.32700e+01 -2.40926e+00 2.01391e+01 + O 7.60549e+00 2.01167e+01 1.52318e+00 + H 7.40576e+00 2.04479e+01 2.44617e+00 + H 6.89393e+00 1.95406e+01 1.16986e+00 + O -9.80851e+00 1.51818e+01 5.82547e+00 + H -8.98420e+00 1.54916e+01 6.23087e+00 + H -9.53181e+00 1.46114e+01 5.10912e+00 + O 1.89878e+00 3.39080e+00 9.95468e+00 + H 2.53193e+00 3.64424e+00 1.06749e+01 + H 2.50766e+00 2.74971e+00 9.48478e+00 + O 9.54794e+00 1.39595e+01 -3.42910e+00 + H 8.80101e+00 1.35453e+01 -2.93926e+00 + H 1.02792e+01 1.39828e+01 -2.79475e+00 + O -3.92553e+00 -7.74473e+00 -9.61729e+00 + H -3.86420e+00 -6.99741e+00 -8.98787e+00 + H -3.75817e+00 -8.54726e+00 -9.04343e+00 + O 4.40924e-01 1.07127e+01 1.20586e+01 + H 8.39311e-01 9.90666e+00 1.24284e+01 + H 3.58876e-01 1.05758e+01 1.11107e+01 + O 1.21277e+01 6.70656e+00 3.12351e+00 + H 1.18665e+01 6.60036e+00 4.03971e+00 + H 1.13586e+01 6.98032e+00 2.60943e+00 + O 2.64855e+01 8.45521e+00 -1.18313e+01 + H 2.64488e+01 8.37541e+00 -1.08669e+01 + H 2.59151e+01 7.70284e+00 -1.22222e+01 + O 8.76592e+00 6.61206e+00 4.83144e+00 + H 9.47545e+00 7.33383e+00 4.67087e+00 + H 7.97602e+00 7.11755e+00 4.74199e+00 + O -4.62340e+00 1.64770e+01 6.19871e+00 + H -3.86477e+00 1.63481e+01 6.84392e+00 + H -4.32266e+00 1.73531e+01 5.96346e+00 + O 1.34005e+01 1.83837e-01 -4.66240e+00 + H 1.42490e+01 6.28182e-01 -4.64394e+00 + H 1.29981e+01 4.69258e-01 -5.47766e+00 + O 4.34821e+00 7.30338e+00 3.29043e+00 + H 3.53537e+00 7.62296e+00 3.70824e+00 + H 4.26206e+00 6.32561e+00 3.39956e+00 + O 1.95906e+01 -1.17755e+01 2.21130e+01 + H 1.93794e+01 -1.16587e+01 2.30772e+01 + H 1.92405e+01 -1.09217e+01 2.17462e+01 + &END COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/NNP/regtest-1/H2O-64_C-NNP_biased_MD_restart.inp b/tests/NNP/regtest-1/H2O-64_C-NNP_biased_MD_restart.inp index cd691cc61e..76355afc2e 100644 --- a/tests/NNP/regtest-1/H2O-64_C-NNP_biased_MD_restart.inp +++ b/tests/NNP/regtest-1/H2O-64_C-NNP_biased_MD_restart.inp @@ -1,288 +1,19 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT H2O-64_C-NNP_biased_MD RUN_TYPE MD - PRINT_LEVEL LOW &END GLOBAL &EXT_RESTART - RESTART_FILE_NAME H2O-64_C-NNP_biased_MD-1.restart + RESTART_FILE_NAME H2O-64_C-NNP_biased_MD-1.restart &END EXT_RESTART -&FORCE_EVAL - METHOD NNP - &NNP - NNP_INPUT_FILE_NAME NNP/bulkH2O-jcp2020-cnnp/nnp-1/input.nn - SCALE_FILE_NAME NNP/bulkH2O-jcp2020-cnnp/nnp-1/scaling.data - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-1/weights - &END MODEL - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-2/weights - &END MODEL - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-3/weights - &END MODEL - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-4/weights - &END MODEL - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-5/weights - &END MODEL - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-6/weights - &END MODEL - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-7/weights - &END MODEL - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-8/weights - &END MODEL - &BIAS - SIGMA_0 [hartree] 0.0001 - K_B 5000 - ALIGN_NNP_ENERGIES 3.7512433673534811E+03 3.7512444099257964E+03 3.7512439185529488E+03 3.7512431538151554E+03 \ - 3.7512424733561511E+03 3.7512436390725293E+03 3.7512420236900825E+03 3.7512430756277122E+03 - &PRINT - &BIAS_ENERGY - &EACH - MD 1 - &END EACH - &END BIAS_ENERGY - &END PRINT - &END BIAS - &PRINT - &FORCES_SIGMA - &EACH - MD 1 - &END EACH - &END FORCES_SIGMA - &FORCES - &EACH - MD 1 - &END EACH - &END FORCES - &ENERGIES - &EACH - MD 1 - &END EACH - &END ENERGIES - &END PRINT - &END NNP - &SUBSYS - &COORD - O 1.78547e+01 1.48936e+01 4.30373e+00 - H 1.88171e+01 1.48191e+01 4.30668e+00 - H 1.76046e+01 1.40681e+01 4.71635e+00 - O 5.08473e+00 -2.09187e+00 -1.25202e+01 - H 5.79642e+00 -1.44510e+00 -1.27056e+01 - H 5.42957e+00 -2.91898e+00 -1.21944e+01 - O 4.02996e+00 7.60544e+00 -3.68524e+00 - H 4.27003e+00 6.94768e+00 -4.41446e+00 - H 4.77458e+00 8.28889e+00 -3.67208e+00 - O -1.22265e+01 1.88922e+01 1.22586e+01 - H -1.30864e+01 1.91960e+01 1.25589e+01 - H -1.24514e+01 1.85998e+01 1.13819e+01 - O 1.36461e+00 4.68750e+00 1.60747e+01 - H 7.72200e-01 5.33188e+00 1.57089e+01 - H 9.29141e-01 4.08655e+00 1.67302e+01 - O -3.42189e+00 3.99641e+00 1.25722e+01 - H -2.47934e+00 4.05205e+00 1.23867e+01 - H -3.57781e+00 4.18579e+00 1.34994e+01 - O -1.24581e+01 5.26919e+00 -2.78020e+00 - H -1.16741e+01 4.62996e+00 -2.73820e+00 - H -1.31545e+01 4.83976e+00 -3.28648e+00 - O -1.28746e+01 1.42299e+01 1.09750e+01 - H -1.24085e+01 1.34881e+01 1.12941e+01 - H -1.21702e+01 1.49231e+01 1.07995e+01 - O 1.62166e+01 1.09216e+01 2.09580e+00 - H 1.57766e+01 1.01531e+01 2.51719e+00 - H 1.67008e+01 1.05417e+01 1.31827e+00 - O 1.01736e+01 1.29294e+01 3.09205e+00 - H 1.07736e+01 1.26309e+01 3.73607e+00 - H 9.56179e+00 1.21322e+01 2.94022e+00 - O 7.77605e+00 4.98249e+00 -2.29855e+00 - H 8.07228e+00 4.60108e+00 -1.47153e+00 - H 6.99714e+00 5.40667e+00 -2.04022e+00 - O 1.45828e+01 2.43851e+00 2.33359e+00 - H 1.38598e+01 2.38788e+00 1.70989e+00 - H 1.44095e+01 3.36726e+00 2.62982e+00 - O -6.66475e+00 9.71604e+00 2.17394e+01 - H -6.28708e+00 1.01763e+01 2.09149e+01 - H -5.93185e+00 9.37252e+00 2.22292e+01 - O 1.00730e+00 7.62893e+00 -3.71784e+00 - H 1.95122e+00 7.70838e+00 -3.49284e+00 - H 7.82096e-01 6.70589e+00 -3.39957e+00 - O -2.00359e+00 8.81074e+00 4.64761e+00 - H -2.33580e+00 9.40933e+00 3.96349e+00 - H -1.02960e+00 8.88476e+00 4.52207e+00 - O 1.22512e+01 1.02395e+01 9.10079e+00 - H 1.26698e+01 1.09565e+01 8.67039e+00 - H 1.27142e+01 9.38279e+00 8.86118e+00 - O -2.44413e-01 1.58435e+01 1.32546e+01 - H 4.70418e-03 1.66272e+01 1.27534e+01 - H -4.22892e-01 1.52262e+01 1.25256e+01 - O 1.72535e+01 -6.21439e+00 1.89575e+01 - H 1.72624e+01 -7.18011e+00 1.89259e+01 - H 1.64465e+01 -5.96877e+00 1.85268e+01 - O 1.57232e+00 8.55013e+00 3.48535e+00 - H 1.78649e+00 8.35399e+00 4.39869e+00 - H 9.16331e-01 7.79040e+00 3.31060e+00 - O 9.73687e+00 1.05344e+01 -1.23350e+01 - H 9.33966e+00 1.14367e+01 -1.23735e+01 - H 1.07177e+01 1.06235e+01 -1.25126e+01 - O 3.19186e+00 -1.70399e+00 6.69143e+00 - H 2.64086e+00 -9.10809e-01 6.70096e+00 - H 3.29213e+00 -1.99342e+00 7.64120e+00 - O 5.01286e+00 3.41556e+00 7.01155e+00 - H 5.25540e+00 3.30163e+00 7.95343e+00 - H 5.82406e+00 3.47012e+00 6.52344e+00 - O 1.62156e+01 -8.66637e-01 -2.85105e+00 - H 1.70564e+01 -1.46010e+00 -2.85949e+00 - H 1.58233e+01 -9.45766e-01 -1.95729e+00 - O 1.83924e+01 1.54523e+01 9.37872e+00 - H 1.77021e+01 1.55025e+01 1.00248e+01 - H 1.90378e+01 1.61722e+01 9.59111e+00 - O 1.24374e+01 -8.71873e+00 -6.55194e+00 - H 1.32456e+01 -9.18214e+00 -6.25474e+00 - H 1.17443e+01 -9.43587e+00 -6.45253e+00 - O -2.12768e+00 -4.80632e+00 1.36396e+01 - H -1.96159e+00 -3.92263e+00 1.32748e+01 - H -3.14023e+00 -4.92484e+00 1.35854e+01 - O 5.47695e+00 -1.27886e+01 1.81295e+01 - H 6.04948e+00 -1.29269e+01 1.88822e+01 - H 4.74944e+00 -1.34313e+01 1.82705e+01 - O 9.06380e+00 1.35284e+01 1.29268e+01 - H 9.07296e+00 1.44234e+01 1.26473e+01 - H 9.45712e+00 1.34905e+01 1.38276e+01 - O 6.54756e+00 -1.19597e+01 1.23068e+01 - H 5.90365e+00 -1.14874e+01 1.28455e+01 - H 7.46789e+00 -1.16610e+01 1.25290e+01 - O -3.25432e+00 -2.19516e+00 1.51833e+01 - H -3.21119e+00 -2.38945e+00 1.42337e+01 - H -4.18029e+00 -2.00474e+00 1.54965e+01 - O 1.91612e+01 2.06427e+01 4.17300e+00 - H 1.82599e+01 2.04221e+01 4.00929e+00 - H 1.91792e+01 2.15952e+01 4.03867e+00 - O 1.66290e+01 4.75612e+00 3.61679e+00 - H 1.74165e+01 4.29018e+00 3.87743e+00 - H 1.59040e+01 4.43119e+00 4.10392e+00 - O -1.44686e+01 1.26932e+00 -6.11559e+00 - H -1.39041e+01 5.86834e-01 -6.47353e+00 - H -1.47800e+01 1.12280e+00 -5.19548e+00 - O 2.42216e+00 1.29159e+01 4.10819e+00 - H 1.94154e+00 1.35142e+01 3.57260e+00 - H 2.79204e+00 1.23487e+01 3.45220e+00 - O 1.73061e+01 1.46385e+01 1.43734e+00 - H 1.63960e+01 1.47548e+01 1.71543e+00 - H 1.76820e+01 1.46746e+01 2.27931e+00 - O 3.42317e+00 1.38776e+01 8.37823e+00 - H 4.23289e+00 1.39700e+01 7.90067e+00 - H 3.52615e+00 1.31451e+01 8.97284e+00 - O -4.91217e+00 2.36164e+01 2.01281e+01 - H -4.02584e+00 2.34706e+01 1.97583e+01 - H -4.83605e+00 2.41434e+01 2.09762e+01 - O 2.03093e+01 8.75645e+00 -1.55507e+00 - H 2.10323e+01 9.38853e+00 -1.42815e+00 - H 2.04404e+01 8.12820e+00 -2.30558e+00 - O 1.76327e+01 6.21611e+00 -1.45303e+00 - H 1.71851e+01 6.65247e+00 -2.18930e+00 - H 1.75960e+01 6.94078e+00 -7.72611e-01 - O -1.18565e+01 -3.09341e+00 6.38427e+00 - H -1.19187e+01 -3.99992e+00 6.73656e+00 - H -1.09607e+01 -2.82121e+00 6.56532e+00 - O 1.43422e+01 -5.83286e+00 5.75163e+00 - H 1.42072e+01 -6.54550e+00 5.13562e+00 - H 1.40520e+01 -6.07263e+00 6.61672e+00 - O -1.09658e+00 6.20827e+00 5.58702e+00 - H -2.04987e+00 5.94104e+00 5.55373e+00 - H -6.82508e-01 5.41005e+00 5.89003e+00 - O 8.13776e+00 2.00921e+00 1.68148e+01 - H 8.76908e+00 1.47311e+00 1.62659e+01 - H 8.54559e+00 2.38894e+00 1.76389e+01 - O 5.85530e-02 -5.94011e-01 1.74546e+01 - H 9.62140e-01 -3.14517e-01 1.72799e+01 - H 8.96428e-02 -1.51268e+00 1.77940e+01 - O 2.76735e+01 6.07294e-01 1.20603e+01 - H 2.83472e+01 7.61041e-01 1.26958e+01 - H 2.71949e+01 -1.57857e-01 1.24586e+01 - O 9.89541e+00 -7.95756e+00 8.17742e+00 - H 9.62897e+00 -8.79966e+00 8.58524e+00 - H 9.28724e+00 -7.36014e+00 8.69880e+00 - O -4.41370e+00 2.01893e+01 8.05879e+00 - H -3.76101e+00 2.08195e+01 7.70885e+00 - H -4.49934e+00 1.95070e+01 7.38700e+00 - O 1.69978e+01 3.63080e+00 1.16373e+01 - H 1.73181e+01 3.30370e+00 1.25129e+01 - H 1.70855e+01 4.57727e+00 1.16857e+01 - O 6.48319e+00 1.09264e+01 3.40103e+00 - H 5.63763e+00 1.09926e+01 2.85932e+00 - H 6.32943e+00 1.16692e+01 4.05745e+00 - O 4.49883e+00 7.78536e+00 1.31436e+01 - H 3.57897e+00 7.92015e+00 1.28978e+01 - H 4.40785e+00 7.58602e+00 1.41304e+01 - O 2.23801e+01 -2.58249e+00 1.98136e+01 - H 2.25024e+01 -2.69404e+00 1.88603e+01 - H 2.32700e+01 -2.40926e+00 2.01391e+01 - O 7.60549e+00 2.01167e+01 1.52318e+00 - H 7.40576e+00 2.04479e+01 2.44617e+00 - H 6.89393e+00 1.95406e+01 1.16986e+00 - O -9.80851e+00 1.51818e+01 5.82547e+00 - H -8.98420e+00 1.54916e+01 6.23087e+00 - H -9.53181e+00 1.46114e+01 5.10912e+00 - O 1.89878e+00 3.39080e+00 9.95468e+00 - H 2.53193e+00 3.64424e+00 1.06749e+01 - H 2.50766e+00 2.74971e+00 9.48478e+00 - O 9.54794e+00 1.39595e+01 -3.42910e+00 - H 8.80101e+00 1.35453e+01 -2.93926e+00 - H 1.02792e+01 1.39828e+01 -2.79475e+00 - O -3.92553e+00 -7.74473e+00 -9.61729e+00 - H -3.86420e+00 -6.99741e+00 -8.98787e+00 - H -3.75817e+00 -8.54726e+00 -9.04343e+00 - O 4.40924e-01 1.07127e+01 1.20586e+01 - H 8.39311e-01 9.90666e+00 1.24284e+01 - H 3.58876e-01 1.05758e+01 1.11107e+01 - O 1.21277e+01 6.70656e+00 3.12351e+00 - H 1.18665e+01 6.60036e+00 4.03971e+00 - H 1.13586e+01 6.98032e+00 2.60943e+00 - O 2.64855e+01 8.45521e+00 -1.18313e+01 - H 2.64488e+01 8.37541e+00 -1.08669e+01 - H 2.59151e+01 7.70284e+00 -1.22222e+01 - O 8.76592e+00 6.61206e+00 4.83144e+00 - H 9.47545e+00 7.33383e+00 4.67087e+00 - H 7.97602e+00 7.11755e+00 4.74199e+00 - O -4.62340e+00 1.64770e+01 6.19871e+00 - H -3.86477e+00 1.63481e+01 6.84392e+00 - H -4.32266e+00 1.73531e+01 5.96346e+00 - O 1.34005e+01 1.83837e-01 -4.66240e+00 - H 1.42490e+01 6.28182e-01 -4.64394e+00 - H 1.29981e+01 4.69258e-01 -5.47766e+00 - O 4.34821e+00 7.30338e+00 3.29043e+00 - H 3.53537e+00 7.62296e+00 3.70824e+00 - H 4.26206e+00 6.32561e+00 3.39956e+00 - O 1.95906e+01 -1.17755e+01 2.21130e+01 - H 1.93794e+01 -1.16587e+01 2.30772e+01 - H 1.92405e+01 -1.09217e+01 2.17462e+01 - &END COORD - &CELL - ABC [angstrom] 12.42 12.42 12.42 - PERIODIC XYZ - &END CELL - &END SUBSYS -&END FORCE_EVAL - &MOTION &MD ENSEMBLE NVT STEPS 10 - TIMESTEP 0.5 TEMPERATURE 300 - &THERMOSTAT - TYPE CSVR - REGION GLOBAL - &CSVR - TIMECON 30.00 - &END CSVR - &END THERMOSTAT + TIMESTEP 0.5 &PRINT FORCE_LAST &ENERGY @@ -291,6 +22,13 @@ &END EACH &END ENERGY &END PRINT + &THERMOSTAT + REGION GLOBAL + TYPE CSVR + &CSVR + TIMECON 30.00 + &END CSVR + &END THERMOSTAT &END MD &PRINT &TRAJECTORY @@ -300,3 +38,265 @@ &END TRAJECTORY &END PRINT &END MOTION + +&FORCE_EVAL + METHOD NNP + &NNP + NNP_INPUT_FILE_NAME NNP/bulkH2O-jcp2020-cnnp/nnp-1/input.nn + SCALE_FILE_NAME NNP/bulkH2O-jcp2020-cnnp/nnp-1/scaling.data + &BIAS + SIGMA_0 [hartree] 0.0001 + K_B 5000 + ALIGN_NNP_ENERGIES 3.7512433673534811E+03 3.7512444099257964E+03 3.7512439185529488E+03 3.7512431538151554E+03 \ + 3.7512424733561511E+03 3.7512436390725293E+03 3.7512420236900825E+03 3.7512430756277122E+03 + &PRINT + &BIAS_ENERGY + &EACH + MD 1 + &END EACH + &END BIAS_ENERGY + &END PRINT + &END BIAS + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-1/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-2/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-3/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-4/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-5/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-6/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-7/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-8/weights + &END MODEL + &PRINT + &ENERGIES + &EACH + MD 1 + &END EACH + &END ENERGIES + &FORCES + &EACH + MD 1 + &END EACH + &END FORCES + &FORCES_SIGMA + &EACH + MD 1 + &END EACH + &END FORCES_SIGMA + &END PRINT + &END NNP + &SUBSYS + &CELL + ABC [angstrom] 12.42 12.42 12.42 + PERIODIC XYZ + &END CELL + &COORD + O 1.78547e+01 1.48936e+01 4.30373e+00 + H 1.88171e+01 1.48191e+01 4.30668e+00 + H 1.76046e+01 1.40681e+01 4.71635e+00 + O 5.08473e+00 -2.09187e+00 -1.25202e+01 + H 5.79642e+00 -1.44510e+00 -1.27056e+01 + H 5.42957e+00 -2.91898e+00 -1.21944e+01 + O 4.02996e+00 7.60544e+00 -3.68524e+00 + H 4.27003e+00 6.94768e+00 -4.41446e+00 + H 4.77458e+00 8.28889e+00 -3.67208e+00 + O -1.22265e+01 1.88922e+01 1.22586e+01 + H -1.30864e+01 1.91960e+01 1.25589e+01 + H -1.24514e+01 1.85998e+01 1.13819e+01 + O 1.36461e+00 4.68750e+00 1.60747e+01 + H 7.72200e-01 5.33188e+00 1.57089e+01 + H 9.29141e-01 4.08655e+00 1.67302e+01 + O -3.42189e+00 3.99641e+00 1.25722e+01 + H -2.47934e+00 4.05205e+00 1.23867e+01 + H -3.57781e+00 4.18579e+00 1.34994e+01 + O -1.24581e+01 5.26919e+00 -2.78020e+00 + H -1.16741e+01 4.62996e+00 -2.73820e+00 + H -1.31545e+01 4.83976e+00 -3.28648e+00 + O -1.28746e+01 1.42299e+01 1.09750e+01 + H -1.24085e+01 1.34881e+01 1.12941e+01 + H -1.21702e+01 1.49231e+01 1.07995e+01 + O 1.62166e+01 1.09216e+01 2.09580e+00 + H 1.57766e+01 1.01531e+01 2.51719e+00 + H 1.67008e+01 1.05417e+01 1.31827e+00 + O 1.01736e+01 1.29294e+01 3.09205e+00 + H 1.07736e+01 1.26309e+01 3.73607e+00 + H 9.56179e+00 1.21322e+01 2.94022e+00 + O 7.77605e+00 4.98249e+00 -2.29855e+00 + H 8.07228e+00 4.60108e+00 -1.47153e+00 + H 6.99714e+00 5.40667e+00 -2.04022e+00 + O 1.45828e+01 2.43851e+00 2.33359e+00 + H 1.38598e+01 2.38788e+00 1.70989e+00 + H 1.44095e+01 3.36726e+00 2.62982e+00 + O -6.66475e+00 9.71604e+00 2.17394e+01 + H -6.28708e+00 1.01763e+01 2.09149e+01 + H -5.93185e+00 9.37252e+00 2.22292e+01 + O 1.00730e+00 7.62893e+00 -3.71784e+00 + H 1.95122e+00 7.70838e+00 -3.49284e+00 + H 7.82096e-01 6.70589e+00 -3.39957e+00 + O -2.00359e+00 8.81074e+00 4.64761e+00 + H -2.33580e+00 9.40933e+00 3.96349e+00 + H -1.02960e+00 8.88476e+00 4.52207e+00 + O 1.22512e+01 1.02395e+01 9.10079e+00 + H 1.26698e+01 1.09565e+01 8.67039e+00 + H 1.27142e+01 9.38279e+00 8.86118e+00 + O -2.44413e-01 1.58435e+01 1.32546e+01 + H 4.70418e-03 1.66272e+01 1.27534e+01 + H -4.22892e-01 1.52262e+01 1.25256e+01 + O 1.72535e+01 -6.21439e+00 1.89575e+01 + H 1.72624e+01 -7.18011e+00 1.89259e+01 + H 1.64465e+01 -5.96877e+00 1.85268e+01 + O 1.57232e+00 8.55013e+00 3.48535e+00 + H 1.78649e+00 8.35399e+00 4.39869e+00 + H 9.16331e-01 7.79040e+00 3.31060e+00 + O 9.73687e+00 1.05344e+01 -1.23350e+01 + H 9.33966e+00 1.14367e+01 -1.23735e+01 + H 1.07177e+01 1.06235e+01 -1.25126e+01 + O 3.19186e+00 -1.70399e+00 6.69143e+00 + H 2.64086e+00 -9.10809e-01 6.70096e+00 + H 3.29213e+00 -1.99342e+00 7.64120e+00 + O 5.01286e+00 3.41556e+00 7.01155e+00 + H 5.25540e+00 3.30163e+00 7.95343e+00 + H 5.82406e+00 3.47012e+00 6.52344e+00 + O 1.62156e+01 -8.66637e-01 -2.85105e+00 + H 1.70564e+01 -1.46010e+00 -2.85949e+00 + H 1.58233e+01 -9.45766e-01 -1.95729e+00 + O 1.83924e+01 1.54523e+01 9.37872e+00 + H 1.77021e+01 1.55025e+01 1.00248e+01 + H 1.90378e+01 1.61722e+01 9.59111e+00 + O 1.24374e+01 -8.71873e+00 -6.55194e+00 + H 1.32456e+01 -9.18214e+00 -6.25474e+00 + H 1.17443e+01 -9.43587e+00 -6.45253e+00 + O -2.12768e+00 -4.80632e+00 1.36396e+01 + H -1.96159e+00 -3.92263e+00 1.32748e+01 + H -3.14023e+00 -4.92484e+00 1.35854e+01 + O 5.47695e+00 -1.27886e+01 1.81295e+01 + H 6.04948e+00 -1.29269e+01 1.88822e+01 + H 4.74944e+00 -1.34313e+01 1.82705e+01 + O 9.06380e+00 1.35284e+01 1.29268e+01 + H 9.07296e+00 1.44234e+01 1.26473e+01 + H 9.45712e+00 1.34905e+01 1.38276e+01 + O 6.54756e+00 -1.19597e+01 1.23068e+01 + H 5.90365e+00 -1.14874e+01 1.28455e+01 + H 7.46789e+00 -1.16610e+01 1.25290e+01 + O -3.25432e+00 -2.19516e+00 1.51833e+01 + H -3.21119e+00 -2.38945e+00 1.42337e+01 + H -4.18029e+00 -2.00474e+00 1.54965e+01 + O 1.91612e+01 2.06427e+01 4.17300e+00 + H 1.82599e+01 2.04221e+01 4.00929e+00 + H 1.91792e+01 2.15952e+01 4.03867e+00 + O 1.66290e+01 4.75612e+00 3.61679e+00 + H 1.74165e+01 4.29018e+00 3.87743e+00 + H 1.59040e+01 4.43119e+00 4.10392e+00 + O -1.44686e+01 1.26932e+00 -6.11559e+00 + H -1.39041e+01 5.86834e-01 -6.47353e+00 + H -1.47800e+01 1.12280e+00 -5.19548e+00 + O 2.42216e+00 1.29159e+01 4.10819e+00 + H 1.94154e+00 1.35142e+01 3.57260e+00 + H 2.79204e+00 1.23487e+01 3.45220e+00 + O 1.73061e+01 1.46385e+01 1.43734e+00 + H 1.63960e+01 1.47548e+01 1.71543e+00 + H 1.76820e+01 1.46746e+01 2.27931e+00 + O 3.42317e+00 1.38776e+01 8.37823e+00 + H 4.23289e+00 1.39700e+01 7.90067e+00 + H 3.52615e+00 1.31451e+01 8.97284e+00 + O -4.91217e+00 2.36164e+01 2.01281e+01 + H -4.02584e+00 2.34706e+01 1.97583e+01 + H -4.83605e+00 2.41434e+01 2.09762e+01 + O 2.03093e+01 8.75645e+00 -1.55507e+00 + H 2.10323e+01 9.38853e+00 -1.42815e+00 + H 2.04404e+01 8.12820e+00 -2.30558e+00 + O 1.76327e+01 6.21611e+00 -1.45303e+00 + H 1.71851e+01 6.65247e+00 -2.18930e+00 + H 1.75960e+01 6.94078e+00 -7.72611e-01 + O -1.18565e+01 -3.09341e+00 6.38427e+00 + H -1.19187e+01 -3.99992e+00 6.73656e+00 + H -1.09607e+01 -2.82121e+00 6.56532e+00 + O 1.43422e+01 -5.83286e+00 5.75163e+00 + H 1.42072e+01 -6.54550e+00 5.13562e+00 + H 1.40520e+01 -6.07263e+00 6.61672e+00 + O -1.09658e+00 6.20827e+00 5.58702e+00 + H -2.04987e+00 5.94104e+00 5.55373e+00 + H -6.82508e-01 5.41005e+00 5.89003e+00 + O 8.13776e+00 2.00921e+00 1.68148e+01 + H 8.76908e+00 1.47311e+00 1.62659e+01 + H 8.54559e+00 2.38894e+00 1.76389e+01 + O 5.85530e-02 -5.94011e-01 1.74546e+01 + H 9.62140e-01 -3.14517e-01 1.72799e+01 + H 8.96428e-02 -1.51268e+00 1.77940e+01 + O 2.76735e+01 6.07294e-01 1.20603e+01 + H 2.83472e+01 7.61041e-01 1.26958e+01 + H 2.71949e+01 -1.57857e-01 1.24586e+01 + O 9.89541e+00 -7.95756e+00 8.17742e+00 + H 9.62897e+00 -8.79966e+00 8.58524e+00 + H 9.28724e+00 -7.36014e+00 8.69880e+00 + O -4.41370e+00 2.01893e+01 8.05879e+00 + H -3.76101e+00 2.08195e+01 7.70885e+00 + H -4.49934e+00 1.95070e+01 7.38700e+00 + O 1.69978e+01 3.63080e+00 1.16373e+01 + H 1.73181e+01 3.30370e+00 1.25129e+01 + H 1.70855e+01 4.57727e+00 1.16857e+01 + O 6.48319e+00 1.09264e+01 3.40103e+00 + H 5.63763e+00 1.09926e+01 2.85932e+00 + H 6.32943e+00 1.16692e+01 4.05745e+00 + O 4.49883e+00 7.78536e+00 1.31436e+01 + H 3.57897e+00 7.92015e+00 1.28978e+01 + H 4.40785e+00 7.58602e+00 1.41304e+01 + O 2.23801e+01 -2.58249e+00 1.98136e+01 + H 2.25024e+01 -2.69404e+00 1.88603e+01 + H 2.32700e+01 -2.40926e+00 2.01391e+01 + O 7.60549e+00 2.01167e+01 1.52318e+00 + H 7.40576e+00 2.04479e+01 2.44617e+00 + H 6.89393e+00 1.95406e+01 1.16986e+00 + O -9.80851e+00 1.51818e+01 5.82547e+00 + H -8.98420e+00 1.54916e+01 6.23087e+00 + H -9.53181e+00 1.46114e+01 5.10912e+00 + O 1.89878e+00 3.39080e+00 9.95468e+00 + H 2.53193e+00 3.64424e+00 1.06749e+01 + H 2.50766e+00 2.74971e+00 9.48478e+00 + O 9.54794e+00 1.39595e+01 -3.42910e+00 + H 8.80101e+00 1.35453e+01 -2.93926e+00 + H 1.02792e+01 1.39828e+01 -2.79475e+00 + O -3.92553e+00 -7.74473e+00 -9.61729e+00 + H -3.86420e+00 -6.99741e+00 -8.98787e+00 + H -3.75817e+00 -8.54726e+00 -9.04343e+00 + O 4.40924e-01 1.07127e+01 1.20586e+01 + H 8.39311e-01 9.90666e+00 1.24284e+01 + H 3.58876e-01 1.05758e+01 1.11107e+01 + O 1.21277e+01 6.70656e+00 3.12351e+00 + H 1.18665e+01 6.60036e+00 4.03971e+00 + H 1.13586e+01 6.98032e+00 2.60943e+00 + O 2.64855e+01 8.45521e+00 -1.18313e+01 + H 2.64488e+01 8.37541e+00 -1.08669e+01 + H 2.59151e+01 7.70284e+00 -1.22222e+01 + O 8.76592e+00 6.61206e+00 4.83144e+00 + H 9.47545e+00 7.33383e+00 4.67087e+00 + H 7.97602e+00 7.11755e+00 4.74199e+00 + O -4.62340e+00 1.64770e+01 6.19871e+00 + H -3.86477e+00 1.63481e+01 6.84392e+00 + H -4.32266e+00 1.73531e+01 5.96346e+00 + O 1.34005e+01 1.83837e-01 -4.66240e+00 + H 1.42490e+01 6.28182e-01 -4.64394e+00 + H 1.29981e+01 4.69258e-01 -5.47766e+00 + O 4.34821e+00 7.30338e+00 3.29043e+00 + H 3.53537e+00 7.62296e+00 3.70824e+00 + H 4.26206e+00 6.32561e+00 3.39956e+00 + O 1.95906e+01 -1.17755e+01 2.21130e+01 + H 1.93794e+01 -1.16587e+01 2.30772e+01 + H 1.92405e+01 -1.09217e+01 2.17462e+01 + &END COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/NNP/regtest-1/H2O-64_NNP_MD.inp b/tests/NNP/regtest-1/H2O-64_NNP_MD.inp index e5e16530e3..ab6307c031 100644 --- a/tests/NNP/regtest-1/H2O-64_NNP_MD.inp +++ b/tests/NNP/regtest-1/H2O-64_NNP_MD.inp @@ -1,245 +1,15 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT H2O-64_NNP_MD RUN_TYPE MD - PRINT_LEVEL LOW &END GLOBAL -&FORCE_EVAL - METHOD NNP - &NNP - NNP_INPUT_FILE_NAME NNP/bulkH2O-jcp2020-cnnp/nnp-1/input.nn - SCALE_FILE_NAME NNP/bulkH2O-jcp2020-cnnp/nnp-1/scaling.data - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-1/weights - &END MODEL - &PRINT - &FORCES - &EACH - MD 1 - &END EACH - &END FORCES - &ENERGIES - &EACH - MD 1 - &END EACH - &END ENERGIES - &END PRINT - &END NNP - &SUBSYS - &COORD - O 1.78547e+01 1.48936e+01 4.30373e+00 - H 1.88171e+01 1.48191e+01 4.30668e+00 - H 1.76046e+01 1.40681e+01 4.71635e+00 - O 5.08473e+00 -2.09187e+00 -1.25202e+01 - H 5.79642e+00 -1.44510e+00 -1.27056e+01 - H 5.42957e+00 -2.91898e+00 -1.21944e+01 - O 4.02996e+00 7.60544e+00 -3.68524e+00 - H 4.27003e+00 6.94768e+00 -4.41446e+00 - H 4.77458e+00 8.28889e+00 -3.67208e+00 - O -1.22265e+01 1.88922e+01 1.22586e+01 - H -1.30864e+01 1.91960e+01 1.25589e+01 - H -1.24514e+01 1.85998e+01 1.13819e+01 - O 1.36461e+00 4.68750e+00 1.60747e+01 - H 7.72200e-01 5.33188e+00 1.57089e+01 - H 9.29141e-01 4.08655e+00 1.67302e+01 - O -3.42189e+00 3.99641e+00 1.25722e+01 - H -2.47934e+00 4.05205e+00 1.23867e+01 - H -3.57781e+00 4.18579e+00 1.34994e+01 - O -1.24581e+01 5.26919e+00 -2.78020e+00 - H -1.16741e+01 4.62996e+00 -2.73820e+00 - H -1.31545e+01 4.83976e+00 -3.28648e+00 - O -1.28746e+01 1.42299e+01 1.09750e+01 - H -1.24085e+01 1.34881e+01 1.12941e+01 - H -1.21702e+01 1.49231e+01 1.07995e+01 - O 1.62166e+01 1.09216e+01 2.09580e+00 - H 1.57766e+01 1.01531e+01 2.51719e+00 - H 1.67008e+01 1.05417e+01 1.31827e+00 - O 1.01736e+01 1.29294e+01 3.09205e+00 - H 1.07736e+01 1.26309e+01 3.73607e+00 - H 9.56179e+00 1.21322e+01 2.94022e+00 - O 7.77605e+00 4.98249e+00 -2.29855e+00 - H 8.07228e+00 4.60108e+00 -1.47153e+00 - H 6.99714e+00 5.40667e+00 -2.04022e+00 - O 1.45828e+01 2.43851e+00 2.33359e+00 - H 1.38598e+01 2.38788e+00 1.70989e+00 - H 1.44095e+01 3.36726e+00 2.62982e+00 - O -6.66475e+00 9.71604e+00 2.17394e+01 - H -6.28708e+00 1.01763e+01 2.09149e+01 - H -5.93185e+00 9.37252e+00 2.22292e+01 - O 1.00730e+00 7.62893e+00 -3.71784e+00 - H 1.95122e+00 7.70838e+00 -3.49284e+00 - H 7.82096e-01 6.70589e+00 -3.39957e+00 - O -2.00359e+00 8.81074e+00 4.64761e+00 - H -2.33580e+00 9.40933e+00 3.96349e+00 - H -1.02960e+00 8.88476e+00 4.52207e+00 - O 1.22512e+01 1.02395e+01 9.10079e+00 - H 1.26698e+01 1.09565e+01 8.67039e+00 - H 1.27142e+01 9.38279e+00 8.86118e+00 - O -2.44413e-01 1.58435e+01 1.32546e+01 - H 4.70418e-03 1.66272e+01 1.27534e+01 - H -4.22892e-01 1.52262e+01 1.25256e+01 - O 1.72535e+01 -6.21439e+00 1.89575e+01 - H 1.72624e+01 -7.18011e+00 1.89259e+01 - H 1.64465e+01 -5.96877e+00 1.85268e+01 - O 1.57232e+00 8.55013e+00 3.48535e+00 - H 1.78649e+00 8.35399e+00 4.39869e+00 - H 9.16331e-01 7.79040e+00 3.31060e+00 - O 9.73687e+00 1.05344e+01 -1.23350e+01 - H 9.33966e+00 1.14367e+01 -1.23735e+01 - H 1.07177e+01 1.06235e+01 -1.25126e+01 - O 3.19186e+00 -1.70399e+00 6.69143e+00 - H 2.64086e+00 -9.10809e-01 6.70096e+00 - H 3.29213e+00 -1.99342e+00 7.64120e+00 - O 5.01286e+00 3.41556e+00 7.01155e+00 - H 5.25540e+00 3.30163e+00 7.95343e+00 - H 5.82406e+00 3.47012e+00 6.52344e+00 - O 1.62156e+01 -8.66637e-01 -2.85105e+00 - H 1.70564e+01 -1.46010e+00 -2.85949e+00 - H 1.58233e+01 -9.45766e-01 -1.95729e+00 - O 1.83924e+01 1.54523e+01 9.37872e+00 - H 1.77021e+01 1.55025e+01 1.00248e+01 - H 1.90378e+01 1.61722e+01 9.59111e+00 - O 1.24374e+01 -8.71873e+00 -6.55194e+00 - H 1.32456e+01 -9.18214e+00 -6.25474e+00 - H 1.17443e+01 -9.43587e+00 -6.45253e+00 - O -2.12768e+00 -4.80632e+00 1.36396e+01 - H -1.96159e+00 -3.92263e+00 1.32748e+01 - H -3.14023e+00 -4.92484e+00 1.35854e+01 - O 5.47695e+00 -1.27886e+01 1.81295e+01 - H 6.04948e+00 -1.29269e+01 1.88822e+01 - H 4.74944e+00 -1.34313e+01 1.82705e+01 - O 9.06380e+00 1.35284e+01 1.29268e+01 - H 9.07296e+00 1.44234e+01 1.26473e+01 - H 9.45712e+00 1.34905e+01 1.38276e+01 - O 6.54756e+00 -1.19597e+01 1.23068e+01 - H 5.90365e+00 -1.14874e+01 1.28455e+01 - H 7.46789e+00 -1.16610e+01 1.25290e+01 - O -3.25432e+00 -2.19516e+00 1.51833e+01 - H -3.21119e+00 -2.38945e+00 1.42337e+01 - H -4.18029e+00 -2.00474e+00 1.54965e+01 - O 1.91612e+01 2.06427e+01 4.17300e+00 - H 1.82599e+01 2.04221e+01 4.00929e+00 - H 1.91792e+01 2.15952e+01 4.03867e+00 - O 1.66290e+01 4.75612e+00 3.61679e+00 - H 1.74165e+01 4.29018e+00 3.87743e+00 - H 1.59040e+01 4.43119e+00 4.10392e+00 - O -1.44686e+01 1.26932e+00 -6.11559e+00 - H -1.39041e+01 5.86834e-01 -6.47353e+00 - H -1.47800e+01 1.12280e+00 -5.19548e+00 - O 2.42216e+00 1.29159e+01 4.10819e+00 - H 1.94154e+00 1.35142e+01 3.57260e+00 - H 2.79204e+00 1.23487e+01 3.45220e+00 - O 1.73061e+01 1.46385e+01 1.43734e+00 - H 1.63960e+01 1.47548e+01 1.71543e+00 - H 1.76820e+01 1.46746e+01 2.27931e+00 - O 3.42317e+00 1.38776e+01 8.37823e+00 - H 4.23289e+00 1.39700e+01 7.90067e+00 - H 3.52615e+00 1.31451e+01 8.97284e+00 - O -4.91217e+00 2.36164e+01 2.01281e+01 - H -4.02584e+00 2.34706e+01 1.97583e+01 - H -4.83605e+00 2.41434e+01 2.09762e+01 - O 2.03093e+01 8.75645e+00 -1.55507e+00 - H 2.10323e+01 9.38853e+00 -1.42815e+00 - H 2.04404e+01 8.12820e+00 -2.30558e+00 - O 1.76327e+01 6.21611e+00 -1.45303e+00 - H 1.71851e+01 6.65247e+00 -2.18930e+00 - H 1.75960e+01 6.94078e+00 -7.72611e-01 - O -1.18565e+01 -3.09341e+00 6.38427e+00 - H -1.19187e+01 -3.99992e+00 6.73656e+00 - H -1.09607e+01 -2.82121e+00 6.56532e+00 - O 1.43422e+01 -5.83286e+00 5.75163e+00 - H 1.42072e+01 -6.54550e+00 5.13562e+00 - H 1.40520e+01 -6.07263e+00 6.61672e+00 - O -1.09658e+00 6.20827e+00 5.58702e+00 - H -2.04987e+00 5.94104e+00 5.55373e+00 - H -6.82508e-01 5.41005e+00 5.89003e+00 - O 8.13776e+00 2.00921e+00 1.68148e+01 - H 8.76908e+00 1.47311e+00 1.62659e+01 - H 8.54559e+00 2.38894e+00 1.76389e+01 - O 5.85530e-02 -5.94011e-01 1.74546e+01 - H 9.62140e-01 -3.14517e-01 1.72799e+01 - H 8.96428e-02 -1.51268e+00 1.77940e+01 - O 2.76735e+01 6.07294e-01 1.20603e+01 - H 2.83472e+01 7.61041e-01 1.26958e+01 - H 2.71949e+01 -1.57857e-01 1.24586e+01 - O 9.89541e+00 -7.95756e+00 8.17742e+00 - H 9.62897e+00 -8.79966e+00 8.58524e+00 - H 9.28724e+00 -7.36014e+00 8.69880e+00 - O -4.41370e+00 2.01893e+01 8.05879e+00 - H -3.76101e+00 2.08195e+01 7.70885e+00 - H -4.49934e+00 1.95070e+01 7.38700e+00 - O 1.69978e+01 3.63080e+00 1.16373e+01 - H 1.73181e+01 3.30370e+00 1.25129e+01 - H 1.70855e+01 4.57727e+00 1.16857e+01 - O 6.48319e+00 1.09264e+01 3.40103e+00 - H 5.63763e+00 1.09926e+01 2.85932e+00 - H 6.32943e+00 1.16692e+01 4.05745e+00 - O 4.49883e+00 7.78536e+00 1.31436e+01 - H 3.57897e+00 7.92015e+00 1.28978e+01 - H 4.40785e+00 7.58602e+00 1.41304e+01 - O 2.23801e+01 -2.58249e+00 1.98136e+01 - H 2.25024e+01 -2.69404e+00 1.88603e+01 - H 2.32700e+01 -2.40926e+00 2.01391e+01 - O 7.60549e+00 2.01167e+01 1.52318e+00 - H 7.40576e+00 2.04479e+01 2.44617e+00 - H 6.89393e+00 1.95406e+01 1.16986e+00 - O -9.80851e+00 1.51818e+01 5.82547e+00 - H -8.98420e+00 1.54916e+01 6.23087e+00 - H -9.53181e+00 1.46114e+01 5.10912e+00 - O 1.89878e+00 3.39080e+00 9.95468e+00 - H 2.53193e+00 3.64424e+00 1.06749e+01 - H 2.50766e+00 2.74971e+00 9.48478e+00 - O 9.54794e+00 1.39595e+01 -3.42910e+00 - H 8.80101e+00 1.35453e+01 -2.93926e+00 - H 1.02792e+01 1.39828e+01 -2.79475e+00 - O -3.92553e+00 -7.74473e+00 -9.61729e+00 - H -3.86420e+00 -6.99741e+00 -8.98787e+00 - H -3.75817e+00 -8.54726e+00 -9.04343e+00 - O 4.40924e-01 1.07127e+01 1.20586e+01 - H 8.39311e-01 9.90666e+00 1.24284e+01 - H 3.58876e-01 1.05758e+01 1.11107e+01 - O 1.21277e+01 6.70656e+00 3.12351e+00 - H 1.18665e+01 6.60036e+00 4.03971e+00 - H 1.13586e+01 6.98032e+00 2.60943e+00 - O 2.64855e+01 8.45521e+00 -1.18313e+01 - H 2.64488e+01 8.37541e+00 -1.08669e+01 - H 2.59151e+01 7.70284e+00 -1.22222e+01 - O 8.76592e+00 6.61206e+00 4.83144e+00 - H 9.47545e+00 7.33383e+00 4.67087e+00 - H 7.97602e+00 7.11755e+00 4.74199e+00 - O -4.62340e+00 1.64770e+01 6.19871e+00 - H -3.86477e+00 1.63481e+01 6.84392e+00 - H -4.32266e+00 1.73531e+01 5.96346e+00 - O 1.34005e+01 1.83837e-01 -4.66240e+00 - H 1.42490e+01 6.28182e-01 -4.64394e+00 - H 1.29981e+01 4.69258e-01 -5.47766e+00 - O 4.34821e+00 7.30338e+00 3.29043e+00 - H 3.53537e+00 7.62296e+00 3.70824e+00 - H 4.26206e+00 6.32561e+00 3.39956e+00 - O 1.95906e+01 -1.17755e+01 2.21130e+01 - H 1.93794e+01 -1.16587e+01 2.30772e+01 - H 1.92405e+01 -1.09217e+01 2.17462e+01 - &END COORD - &CELL - ABC [angstrom] 12.42 12.42 12.42 - PERIODIC XYZ - &END CELL - &END SUBSYS -&END FORCE_EVAL - &MOTION &MD ENSEMBLE NVT STEPS 10 - TIMESTEP 0.5 TEMPERATURE 300 - &THERMOSTAT - TYPE CSVR - REGION GLOBAL - &CSVR - TIMECON 30.00 - &END CSVR - &END THERMOSTAT + TIMESTEP 0.5 &PRINT FORCE_LAST &ENERGY @@ -248,6 +18,13 @@ &END EACH &END ENERGY &END PRINT + &THERMOSTAT + REGION GLOBAL + TYPE CSVR + &CSVR + TIMECON 30.00 + &END CSVR + &END THERMOSTAT &END MD &PRINT &TRAJECTORY @@ -257,3 +34,226 @@ &END TRAJECTORY &END PRINT &END MOTION + +&FORCE_EVAL + METHOD NNP + &NNP + NNP_INPUT_FILE_NAME NNP/bulkH2O-jcp2020-cnnp/nnp-1/input.nn + SCALE_FILE_NAME NNP/bulkH2O-jcp2020-cnnp/nnp-1/scaling.data + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-1/weights + &END MODEL + &PRINT + &ENERGIES + &EACH + MD 1 + &END EACH + &END ENERGIES + &FORCES + &EACH + MD 1 + &END EACH + &END FORCES + &END PRINT + &END NNP + &SUBSYS + &CELL + ABC [angstrom] 12.42 12.42 12.42 + PERIODIC XYZ + &END CELL + &COORD + O 1.78547e+01 1.48936e+01 4.30373e+00 + H 1.88171e+01 1.48191e+01 4.30668e+00 + H 1.76046e+01 1.40681e+01 4.71635e+00 + O 5.08473e+00 -2.09187e+00 -1.25202e+01 + H 5.79642e+00 -1.44510e+00 -1.27056e+01 + H 5.42957e+00 -2.91898e+00 -1.21944e+01 + O 4.02996e+00 7.60544e+00 -3.68524e+00 + H 4.27003e+00 6.94768e+00 -4.41446e+00 + H 4.77458e+00 8.28889e+00 -3.67208e+00 + O -1.22265e+01 1.88922e+01 1.22586e+01 + H -1.30864e+01 1.91960e+01 1.25589e+01 + H -1.24514e+01 1.85998e+01 1.13819e+01 + O 1.36461e+00 4.68750e+00 1.60747e+01 + H 7.72200e-01 5.33188e+00 1.57089e+01 + H 9.29141e-01 4.08655e+00 1.67302e+01 + O -3.42189e+00 3.99641e+00 1.25722e+01 + H -2.47934e+00 4.05205e+00 1.23867e+01 + H -3.57781e+00 4.18579e+00 1.34994e+01 + O -1.24581e+01 5.26919e+00 -2.78020e+00 + H -1.16741e+01 4.62996e+00 -2.73820e+00 + H -1.31545e+01 4.83976e+00 -3.28648e+00 + O -1.28746e+01 1.42299e+01 1.09750e+01 + H -1.24085e+01 1.34881e+01 1.12941e+01 + H -1.21702e+01 1.49231e+01 1.07995e+01 + O 1.62166e+01 1.09216e+01 2.09580e+00 + H 1.57766e+01 1.01531e+01 2.51719e+00 + H 1.67008e+01 1.05417e+01 1.31827e+00 + O 1.01736e+01 1.29294e+01 3.09205e+00 + H 1.07736e+01 1.26309e+01 3.73607e+00 + H 9.56179e+00 1.21322e+01 2.94022e+00 + O 7.77605e+00 4.98249e+00 -2.29855e+00 + H 8.07228e+00 4.60108e+00 -1.47153e+00 + H 6.99714e+00 5.40667e+00 -2.04022e+00 + O 1.45828e+01 2.43851e+00 2.33359e+00 + H 1.38598e+01 2.38788e+00 1.70989e+00 + H 1.44095e+01 3.36726e+00 2.62982e+00 + O -6.66475e+00 9.71604e+00 2.17394e+01 + H -6.28708e+00 1.01763e+01 2.09149e+01 + H -5.93185e+00 9.37252e+00 2.22292e+01 + O 1.00730e+00 7.62893e+00 -3.71784e+00 + H 1.95122e+00 7.70838e+00 -3.49284e+00 + H 7.82096e-01 6.70589e+00 -3.39957e+00 + O -2.00359e+00 8.81074e+00 4.64761e+00 + H -2.33580e+00 9.40933e+00 3.96349e+00 + H -1.02960e+00 8.88476e+00 4.52207e+00 + O 1.22512e+01 1.02395e+01 9.10079e+00 + H 1.26698e+01 1.09565e+01 8.67039e+00 + H 1.27142e+01 9.38279e+00 8.86118e+00 + O -2.44413e-01 1.58435e+01 1.32546e+01 + H 4.70418e-03 1.66272e+01 1.27534e+01 + H -4.22892e-01 1.52262e+01 1.25256e+01 + O 1.72535e+01 -6.21439e+00 1.89575e+01 + H 1.72624e+01 -7.18011e+00 1.89259e+01 + H 1.64465e+01 -5.96877e+00 1.85268e+01 + O 1.57232e+00 8.55013e+00 3.48535e+00 + H 1.78649e+00 8.35399e+00 4.39869e+00 + H 9.16331e-01 7.79040e+00 3.31060e+00 + O 9.73687e+00 1.05344e+01 -1.23350e+01 + H 9.33966e+00 1.14367e+01 -1.23735e+01 + H 1.07177e+01 1.06235e+01 -1.25126e+01 + O 3.19186e+00 -1.70399e+00 6.69143e+00 + H 2.64086e+00 -9.10809e-01 6.70096e+00 + H 3.29213e+00 -1.99342e+00 7.64120e+00 + O 5.01286e+00 3.41556e+00 7.01155e+00 + H 5.25540e+00 3.30163e+00 7.95343e+00 + H 5.82406e+00 3.47012e+00 6.52344e+00 + O 1.62156e+01 -8.66637e-01 -2.85105e+00 + H 1.70564e+01 -1.46010e+00 -2.85949e+00 + H 1.58233e+01 -9.45766e-01 -1.95729e+00 + O 1.83924e+01 1.54523e+01 9.37872e+00 + H 1.77021e+01 1.55025e+01 1.00248e+01 + H 1.90378e+01 1.61722e+01 9.59111e+00 + O 1.24374e+01 -8.71873e+00 -6.55194e+00 + H 1.32456e+01 -9.18214e+00 -6.25474e+00 + H 1.17443e+01 -9.43587e+00 -6.45253e+00 + O -2.12768e+00 -4.80632e+00 1.36396e+01 + H -1.96159e+00 -3.92263e+00 1.32748e+01 + H -3.14023e+00 -4.92484e+00 1.35854e+01 + O 5.47695e+00 -1.27886e+01 1.81295e+01 + H 6.04948e+00 -1.29269e+01 1.88822e+01 + H 4.74944e+00 -1.34313e+01 1.82705e+01 + O 9.06380e+00 1.35284e+01 1.29268e+01 + H 9.07296e+00 1.44234e+01 1.26473e+01 + H 9.45712e+00 1.34905e+01 1.38276e+01 + O 6.54756e+00 -1.19597e+01 1.23068e+01 + H 5.90365e+00 -1.14874e+01 1.28455e+01 + H 7.46789e+00 -1.16610e+01 1.25290e+01 + O -3.25432e+00 -2.19516e+00 1.51833e+01 + H -3.21119e+00 -2.38945e+00 1.42337e+01 + H -4.18029e+00 -2.00474e+00 1.54965e+01 + O 1.91612e+01 2.06427e+01 4.17300e+00 + H 1.82599e+01 2.04221e+01 4.00929e+00 + H 1.91792e+01 2.15952e+01 4.03867e+00 + O 1.66290e+01 4.75612e+00 3.61679e+00 + H 1.74165e+01 4.29018e+00 3.87743e+00 + H 1.59040e+01 4.43119e+00 4.10392e+00 + O -1.44686e+01 1.26932e+00 -6.11559e+00 + H -1.39041e+01 5.86834e-01 -6.47353e+00 + H -1.47800e+01 1.12280e+00 -5.19548e+00 + O 2.42216e+00 1.29159e+01 4.10819e+00 + H 1.94154e+00 1.35142e+01 3.57260e+00 + H 2.79204e+00 1.23487e+01 3.45220e+00 + O 1.73061e+01 1.46385e+01 1.43734e+00 + H 1.63960e+01 1.47548e+01 1.71543e+00 + H 1.76820e+01 1.46746e+01 2.27931e+00 + O 3.42317e+00 1.38776e+01 8.37823e+00 + H 4.23289e+00 1.39700e+01 7.90067e+00 + H 3.52615e+00 1.31451e+01 8.97284e+00 + O -4.91217e+00 2.36164e+01 2.01281e+01 + H -4.02584e+00 2.34706e+01 1.97583e+01 + H -4.83605e+00 2.41434e+01 2.09762e+01 + O 2.03093e+01 8.75645e+00 -1.55507e+00 + H 2.10323e+01 9.38853e+00 -1.42815e+00 + H 2.04404e+01 8.12820e+00 -2.30558e+00 + O 1.76327e+01 6.21611e+00 -1.45303e+00 + H 1.71851e+01 6.65247e+00 -2.18930e+00 + H 1.75960e+01 6.94078e+00 -7.72611e-01 + O -1.18565e+01 -3.09341e+00 6.38427e+00 + H -1.19187e+01 -3.99992e+00 6.73656e+00 + H -1.09607e+01 -2.82121e+00 6.56532e+00 + O 1.43422e+01 -5.83286e+00 5.75163e+00 + H 1.42072e+01 -6.54550e+00 5.13562e+00 + H 1.40520e+01 -6.07263e+00 6.61672e+00 + O -1.09658e+00 6.20827e+00 5.58702e+00 + H -2.04987e+00 5.94104e+00 5.55373e+00 + H -6.82508e-01 5.41005e+00 5.89003e+00 + O 8.13776e+00 2.00921e+00 1.68148e+01 + H 8.76908e+00 1.47311e+00 1.62659e+01 + H 8.54559e+00 2.38894e+00 1.76389e+01 + O 5.85530e-02 -5.94011e-01 1.74546e+01 + H 9.62140e-01 -3.14517e-01 1.72799e+01 + H 8.96428e-02 -1.51268e+00 1.77940e+01 + O 2.76735e+01 6.07294e-01 1.20603e+01 + H 2.83472e+01 7.61041e-01 1.26958e+01 + H 2.71949e+01 -1.57857e-01 1.24586e+01 + O 9.89541e+00 -7.95756e+00 8.17742e+00 + H 9.62897e+00 -8.79966e+00 8.58524e+00 + H 9.28724e+00 -7.36014e+00 8.69880e+00 + O -4.41370e+00 2.01893e+01 8.05879e+00 + H -3.76101e+00 2.08195e+01 7.70885e+00 + H -4.49934e+00 1.95070e+01 7.38700e+00 + O 1.69978e+01 3.63080e+00 1.16373e+01 + H 1.73181e+01 3.30370e+00 1.25129e+01 + H 1.70855e+01 4.57727e+00 1.16857e+01 + O 6.48319e+00 1.09264e+01 3.40103e+00 + H 5.63763e+00 1.09926e+01 2.85932e+00 + H 6.32943e+00 1.16692e+01 4.05745e+00 + O 4.49883e+00 7.78536e+00 1.31436e+01 + H 3.57897e+00 7.92015e+00 1.28978e+01 + H 4.40785e+00 7.58602e+00 1.41304e+01 + O 2.23801e+01 -2.58249e+00 1.98136e+01 + H 2.25024e+01 -2.69404e+00 1.88603e+01 + H 2.32700e+01 -2.40926e+00 2.01391e+01 + O 7.60549e+00 2.01167e+01 1.52318e+00 + H 7.40576e+00 2.04479e+01 2.44617e+00 + H 6.89393e+00 1.95406e+01 1.16986e+00 + O -9.80851e+00 1.51818e+01 5.82547e+00 + H -8.98420e+00 1.54916e+01 6.23087e+00 + H -9.53181e+00 1.46114e+01 5.10912e+00 + O 1.89878e+00 3.39080e+00 9.95468e+00 + H 2.53193e+00 3.64424e+00 1.06749e+01 + H 2.50766e+00 2.74971e+00 9.48478e+00 + O 9.54794e+00 1.39595e+01 -3.42910e+00 + H 8.80101e+00 1.35453e+01 -2.93926e+00 + H 1.02792e+01 1.39828e+01 -2.79475e+00 + O -3.92553e+00 -7.74473e+00 -9.61729e+00 + H -3.86420e+00 -6.99741e+00 -8.98787e+00 + H -3.75817e+00 -8.54726e+00 -9.04343e+00 + O 4.40924e-01 1.07127e+01 1.20586e+01 + H 8.39311e-01 9.90666e+00 1.24284e+01 + H 3.58876e-01 1.05758e+01 1.11107e+01 + O 1.21277e+01 6.70656e+00 3.12351e+00 + H 1.18665e+01 6.60036e+00 4.03971e+00 + H 1.13586e+01 6.98032e+00 2.60943e+00 + O 2.64855e+01 8.45521e+00 -1.18313e+01 + H 2.64488e+01 8.37541e+00 -1.08669e+01 + H 2.59151e+01 7.70284e+00 -1.22222e+01 + O 8.76592e+00 6.61206e+00 4.83144e+00 + H 9.47545e+00 7.33383e+00 4.67087e+00 + H 7.97602e+00 7.11755e+00 4.74199e+00 + O -4.62340e+00 1.64770e+01 6.19871e+00 + H -3.86477e+00 1.63481e+01 6.84392e+00 + H -4.32266e+00 1.73531e+01 5.96346e+00 + O 1.34005e+01 1.83837e-01 -4.66240e+00 + H 1.42490e+01 6.28182e-01 -4.64394e+00 + H 1.29981e+01 4.69258e-01 -5.47766e+00 + O 4.34821e+00 7.30338e+00 3.29043e+00 + H 3.53537e+00 7.62296e+00 3.70824e+00 + H 4.26206e+00 6.32561e+00 3.39956e+00 + O 1.95906e+01 -1.17755e+01 2.21130e+01 + H 1.93794e+01 -1.16587e+01 2.30772e+01 + H 1.92405e+01 -1.09217e+01 2.17462e+01 + &END COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/NNP/regtest-1/H2O_C-NNP_MD.inp b/tests/NNP/regtest-1/H2O_C-NNP_MD.inp index 8d812e2dfa..576300614b 100644 --- a/tests/NNP/regtest-1/H2O_C-NNP_MD.inp +++ b/tests/NNP/regtest-1/H2O_C-NNP_MD.inp @@ -1,70 +1,15 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT H2O_C-NNP_MD RUN_TYPE MD - PRINT_LEVEL LOW &END GLOBAL -&FORCE_EVAL - METHOD NNP - &NNP - NNP_INPUT_FILE_NAME NNP/bulkH2O-jcp2020-cnnp/nnp-1/input.nn - SCALE_FILE_NAME NNP/bulkH2O-jcp2020-cnnp/nnp-1/scaling.data - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-1/weights - &END MODEL - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-2/weights - &END MODEL - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-3/weights - &END MODEL - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-4/weights - &END MODEL - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-5/weights - &END MODEL - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-6/weights - &END MODEL - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-7/weights - &END MODEL - &MODEL - WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-8/weights - &END MODEL - &PRINT - &EXTRAPOLATION - &EACH - MD 1 - &END EACH - &END EXTRAPOLATION - &ENERGIES - &EACH - MD 1 - &END EACH - &END ENERGIES - &END PRINT - &END NNP - &SUBSYS - &COORD - O 1.78547e+01 1.48936e+01 4.30373e+00 - H 1.88171e+01 1.48191e+01 4.30668e+00 - H 1.76046e+01 1.40681e+01 4.71635e+00 - &END COORD - &CELL - ABC [angstrom] 12.42 12.42 12.42 - PERIODIC NONE - &END CELL - &END SUBSYS -&END FORCE_EVAL - &MOTION &MD ENSEMBLE NVE STEPS 10 - TIMESTEP 0.5 TEMPERATURE 300 + TIMESTEP 0.5 &PRINT FORCE_LAST &ENERGY @@ -82,3 +27,58 @@ &END TRAJECTORY &END PRINT &END MOTION + +&FORCE_EVAL + METHOD NNP + &NNP + NNP_INPUT_FILE_NAME NNP/bulkH2O-jcp2020-cnnp/nnp-1/input.nn + SCALE_FILE_NAME NNP/bulkH2O-jcp2020-cnnp/nnp-1/scaling.data + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-1/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-2/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-3/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-4/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-5/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-6/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-7/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-8/weights + &END MODEL + &PRINT + &ENERGIES + &EACH + MD 1 + &END EACH + &END ENERGIES + &EXTRAPOLATION + &EACH + MD 1 + &END EACH + &END EXTRAPOLATION + &END PRINT + &END NNP + &SUBSYS + &CELL + ABC [angstrom] 12.42 12.42 12.42 + PERIODIC NONE + &END CELL + &COORD + O 1.78547e+01 1.48936e+01 4.30373e+00 + H 1.88171e+01 1.48191e+01 4.30668e+00 + H 1.76046e+01 1.40681e+01 4.71635e+00 + &END COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Pimd/regtest-1/h2o_cmd_nose.inp b/tests/Pimd/regtest-1/h2o_cmd_nose.inp index 3cdf1abc9c..14b859f4f3 100644 --- a/tests/Pimd/regtest-1/h2o_cmd_nose.inp +++ b/tests/Pimd/regtest-1/h2o_cmd_nose.inp @@ -1,21 +1,21 @@ &GLOBAL - PROJECT_NAME h2o_cmd_nose - RUN_TYPE PINT - PRINT_LEVEL LOW + PRINT_LEVEL LOW + PROJECT_NAME h2o_cmd_nose + RUN_TYPE PINT &END GLOBAL &MOTION &PINT - P 10 - PROC_PER_REPLICA 1 - NUM_STEPS 40 - DT 0.5 - NRESPA 2 - TEMP 50.0 - TRANSFORMATION NORMAL - PROPAGATOR CMD + DT 0.5 + NRESPA 2 + NUM_STEPS 40 + P 10 + PROC_PER_REPLICA 1 + PROPAGATOR CMD + TEMP 50.0 + TRANSFORMATION NORMAL &NORMALMODE - GAMMA 8 + GAMMA 8 &END NORMALMODE &NOSE NNOS 3 @@ -27,8 +27,8 @@ METHOD FIST &MM &FORCEFIELD - PARM_FILE_NAME ../../Fist/sample_pot/water.pot - PARMTYPE CHM + PARMTYPE CHM + PARM_FILE_NAME ../../Fist/sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -40,8 +40,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE SPME ALPHA 0.44 + EWALD_TYPE SPME GMAX 24 O_SPLINE 6 &END EWALD @@ -52,8 +52,8 @@ ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../../Fist/sample_pdb/water_1.pdb COORD_FILE_FORMAT PDB + COORD_FILE_NAME ../../Fist/sample_pdb/water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/Pimd/regtest-1/h2o_cmd_pile.inp b/tests/Pimd/regtest-1/h2o_cmd_pile.inp index 3985aa5ccf..747787c80d 100644 --- a/tests/Pimd/regtest-1/h2o_cmd_pile.inp +++ b/tests/Pimd/regtest-1/h2o_cmd_pile.inp @@ -1,25 +1,25 @@ &GLOBAL - PROJECT_NAME h2o_cmd_pile - RUN_TYPE PINT - PRINT_LEVEL LOW + PRINT_LEVEL LOW + PROJECT_NAME h2o_cmd_pile + RUN_TYPE PINT &END GLOBAL &MOTION &PINT - P 10 - PROC_PER_REPLICA 1 - NUM_STEPS 40 - DT 0.5 - NRESPA 2 - TEMP 50.0 - TRANSFORMATION NORMAL - PROPAGATOR CMD + DT 0.5 + NRESPA 2 + NUM_STEPS 40 + P 10 + PROC_PER_REPLICA 1 + PROPAGATOR CMD + TEMP 50.0 + TRANSFORMATION NORMAL &NORMALMODE - GAMMA 8 + GAMMA 8 &END NORMALMODE &PILE - TAU 1000 - LAMBDA 0.5 + LAMBDA 0.5 + TAU 1000 &END PILE &END PINT &END MOTION @@ -28,8 +28,8 @@ METHOD FIST &MM &FORCEFIELD - PARM_FILE_NAME ../../Fist/sample_pot/water.pot - PARMTYPE CHM + PARMTYPE CHM + PARM_FILE_NAME ../../Fist/sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -41,8 +41,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE SPME ALPHA 0.44 + EWALD_TYPE SPME GMAX 24 O_SPLINE 6 &END EWALD @@ -53,8 +53,8 @@ ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../../Fist/sample_pdb/water_1.pdb COORD_FILE_FORMAT PDB + COORD_FILE_NAME ../../Fist/sample_pdb/water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/Pimd/regtest-1/h2o_pint_beadwise_constraints_exact.inp b/tests/Pimd/regtest-1/h2o_pint_beadwise_constraints_exact.inp index 83cbd646ce..f7c46d693d 100644 --- a/tests/Pimd/regtest-1/h2o_pint_beadwise_constraints_exact.inp +++ b/tests/Pimd/regtest-1/h2o_pint_beadwise_constraints_exact.inp @@ -1,20 +1,10 @@ &GLOBAL - PROJECT_NAME h2o_pint_constraints_exact - RUN_TYPE PINT - PRINT_LEVEL LOW + PRINT_LEVEL LOW + PROJECT_NAME h2o_pint_constraints_exact + RUN_TYPE PINT &END GLOBAL &MOTION - &PINT - P 4 - PROC_PER_REPLICA 1 - NUM_STEPS 4 - DT 0.5 - NRESPA 2 #produces an intended warning. - TEMP 50.0 - TRANSFORMATION NORMAL - HARM_INT EXACT - &END PINT &CONSTRAINT PIMD_BEADWISE_CONSTRAINT &COLLECTIVE @@ -23,16 +13,26 @@ &END COLLECTIVE &LAGRANGE_MULTIPLIERS COMMON_ITERATION_LEVELS 1 - &END + &END LAGRANGE_MULTIPLIERS &END CONSTRAINT + &PINT + DT 0.5 + HARM_INT EXACT + NRESPA 2 #produces an intended warning. + NUM_STEPS 4 + P 4 + PROC_PER_REPLICA 1 + TEMP 50.0 + TRANSFORMATION NORMAL + &END PINT &END MOTION &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - PARM_FILE_NAME ../../Fist/sample_pot/water.pot - PARMTYPE CHM + PARMTYPE CHM + PARM_FILE_NAME ../../Fist/sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -44,8 +44,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE SPME ALPHA 0.44 + EWALD_TYPE SPME GMAX 24 O_SPLINE 6 &END EWALD @@ -55,14 +55,14 @@ &CELL ABC 24.955 24.955 24.955 &END CELL - &TOPOLOGY - COORD_FILE_NAME ../../Fist/sample_pdb/water_1.pdb - COORD_FILE_FORMAT PDB - &END TOPOLOGY &COLVAR &DISTANCE ATOMS 1 2 &END DISTANCE &END COLVAR + &TOPOLOGY + COORD_FILE_FORMAT PDB + COORD_FILE_NAME ../../Fist/sample_pdb/water_1.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/Pimd/regtest-1/h2o_pint_constraints_exact.inp b/tests/Pimd/regtest-1/h2o_pint_constraints_exact.inp index e05ece5d67..c95e58f200 100644 --- a/tests/Pimd/regtest-1/h2o_pint_constraints_exact.inp +++ b/tests/Pimd/regtest-1/h2o_pint_constraints_exact.inp @@ -1,20 +1,10 @@ &GLOBAL - PROJECT_NAME h2o_pint_constraints_exact - RUN_TYPE PINT - PRINT_LEVEL LOW + PRINT_LEVEL LOW + PROJECT_NAME h2o_pint_constraints_exact + RUN_TYPE PINT &END GLOBAL &MOTION - &PINT - P 4 - PROC_PER_REPLICA 1 - NUM_STEPS 4 - DT 0.5 - NRESPA 2 #produces an intended warning. - TEMP 50.0 - TRANSFORMATION NORMAL - HARM_INT EXACT - &END PINT &CONSTRAINT &COLLECTIVE COLVAR 1 @@ -22,16 +12,26 @@ &END COLLECTIVE &LAGRANGE_MULTIPLIERS COMMON_ITERATION_LEVELS 1 - &END + &END LAGRANGE_MULTIPLIERS &END CONSTRAINT + &PINT + DT 0.5 + HARM_INT EXACT + NRESPA 2 #produces an intended warning. + NUM_STEPS 4 + P 4 + PROC_PER_REPLICA 1 + TEMP 50.0 + TRANSFORMATION NORMAL + &END PINT &END MOTION &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - PARM_FILE_NAME ../../Fist/sample_pot/water.pot - PARMTYPE CHM + PARMTYPE CHM + PARM_FILE_NAME ../../Fist/sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -43,8 +43,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE SPME ALPHA 0.44 + EWALD_TYPE SPME GMAX 24 O_SPLINE 6 &END EWALD @@ -54,14 +54,14 @@ &CELL ABC 24.955 24.955 24.955 &END CELL - &TOPOLOGY - COORD_FILE_NAME ../../Fist/sample_pdb/water_1.pdb - COORD_FILE_FORMAT PDB - &END TOPOLOGY &COLVAR &DISTANCE ATOMS 1 2 &END DISTANCE &END COLVAR + &TOPOLOGY + COORD_FILE_FORMAT PDB + COORD_FILE_NAME ../../Fist/sample_pdb/water_1.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/Pimd/regtest-1/h2o_pint_constraints_nose.inp b/tests/Pimd/regtest-1/h2o_pint_constraints_nose.inp index bb6f2632fe..ba1a79e1c2 100644 --- a/tests/Pimd/regtest-1/h2o_pint_constraints_nose.inp +++ b/tests/Pimd/regtest-1/h2o_pint_constraints_nose.inp @@ -1,22 +1,10 @@ &GLOBAL - PROJECT_NAME h2o_pint_constraints_nose - RUN_TYPE PINT - PRINT_LEVEL LOW + PRINT_LEVEL LOW + PROJECT_NAME h2o_pint_constraints_nose + RUN_TYPE PINT &END GLOBAL &MOTION - &PINT - P 4 - PROC_PER_REPLICA 1 - NUM_STEPS 4 - DT 0.5 - NRESPA 2 - TEMP 50.0 - TRANSFORMATION NORMAL - &NOSE - NNOS 3 - &END NOSE - &END PINT &CONSTRAINT &COLLECTIVE COLVAR 1 @@ -24,16 +12,28 @@ &END COLLECTIVE &LAGRANGE_MULTIPLIERS COMMON_ITERATION_LEVELS 1 - &END + &END LAGRANGE_MULTIPLIERS &END CONSTRAINT + &PINT + DT 0.5 + NRESPA 2 + NUM_STEPS 4 + P 4 + PROC_PER_REPLICA 1 + TEMP 50.0 + TRANSFORMATION NORMAL + &NOSE + NNOS 3 + &END NOSE + &END PINT &END MOTION &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - PARM_FILE_NAME ../../Fist/sample_pot/water.pot - PARMTYPE CHM + PARMTYPE CHM + PARM_FILE_NAME ../../Fist/sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -45,8 +45,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE SPME ALPHA 0.44 + EWALD_TYPE SPME GMAX 24 O_SPLINE 6 &END EWALD @@ -56,14 +56,14 @@ &CELL ABC 24.955 24.955 24.955 &END CELL - &TOPOLOGY - COORD_FILE_NAME ../../Fist/sample_pdb/water_1.pdb - COORD_FILE_FORMAT PDB - &END TOPOLOGY &COLVAR &DISTANCE ATOMS 1 2 &END DISTANCE &END COLVAR + &TOPOLOGY + COORD_FILE_FORMAT PDB + COORD_FILE_NAME ../../Fist/sample_pdb/water_1.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/Pimd/regtest-1/h2o_pint_exact_harm.inp b/tests/Pimd/regtest-1/h2o_pint_exact_harm.inp index 3f55861ecb..a3e553088d 100644 --- a/tests/Pimd/regtest-1/h2o_pint_exact_harm.inp +++ b/tests/Pimd/regtest-1/h2o_pint_exact_harm.inp @@ -1,19 +1,19 @@ &GLOBAL - PROJECT_NAME h2o_pint_fist - RUN_TYPE PINT - PRINT_LEVEL LOW + PRINT_LEVEL LOW + PROJECT_NAME h2o_pint_fist + RUN_TYPE PINT &END GLOBAL &MOTION &PINT - P 4 - PROC_PER_REPLICA 1 - NUM_STEPS 4 - DT 0.5 - NRESPA 2 #produces an intended warning. - TEMP 50.0 - TRANSFORMATION NORMAL - HARM_INT EXACT + DT 0.5 + HARM_INT EXACT + NRESPA 2 #produces an intended warning. + NUM_STEPS 4 + P 4 + PROC_PER_REPLICA 1 + TEMP 50.0 + TRANSFORMATION NORMAL &END PINT &END MOTION @@ -21,8 +21,8 @@ METHOD FIST &MM &FORCEFIELD - PARM_FILE_NAME ../../Fist/sample_pot/water.pot - PARMTYPE CHM + PARMTYPE CHM + PARM_FILE_NAME ../../Fist/sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -34,8 +34,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE SPME ALPHA 0.44 + EWALD_TYPE SPME GMAX 24 O_SPLINE 6 &END EWALD @@ -46,8 +46,8 @@ ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../../Fist/sample_pdb/water_1.pdb COORD_FILE_FORMAT PDB + COORD_FILE_NAME ../../Fist/sample_pdb/water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/Pimd/regtest-1/h2o_pint_fist_nose.inp b/tests/Pimd/regtest-1/h2o_pint_fist_nose.inp index bb0a89c9e3..453b089afc 100644 --- a/tests/Pimd/regtest-1/h2o_pint_fist_nose.inp +++ b/tests/Pimd/regtest-1/h2o_pint_fist_nose.inp @@ -1,20 +1,20 @@ &GLOBAL - PROJECT_NAME h2o_pint_fist - RUN_TYPE PINT - PRINT_LEVEL LOW + PRINT_LEVEL LOW + PROJECT_NAME h2o_pint_fist + RUN_TYPE PINT &END GLOBAL &MOTION &PINT - P 4 - PROC_PER_REPLICA 1 - NUM_STEPS 4 - DT 0.5 - NRESPA 2 - TEMP 50.0 - TRANSFORMATION NORMAL + DT 0.5 + NRESPA 2 + NUM_STEPS 4 + P 4 + PROC_PER_REPLICA 1 + TEMP 50.0 + TRANSFORMATION NORMAL &NOSE - NNOS 3 + NNOS 3 &END NOSE &END PINT &END MOTION @@ -23,8 +23,8 @@ METHOD FIST &MM &FORCEFIELD - PARM_FILE_NAME ../../Fist/sample_pot/water.pot - PARMTYPE CHM + PARMTYPE CHM + PARM_FILE_NAME ../../Fist/sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -36,8 +36,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE SPME ALPHA 0.44 + EWALD_TYPE SPME GMAX 24 O_SPLINE 6 &END EWALD @@ -48,8 +48,8 @@ ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../../Fist/sample_pdb/water_1.pdb COORD_FILE_FORMAT PDB + COORD_FILE_NAME ../../Fist/sample_pdb/water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/Pimd/regtest-1/h2o_pint_fist_nose_restart.inp b/tests/Pimd/regtest-1/h2o_pint_fist_nose_restart.inp index e413a114c7..e0d2b26fce 100644 --- a/tests/Pimd/regtest-1/h2o_pint_fist_nose_restart.inp +++ b/tests/Pimd/regtest-1/h2o_pint_fist_nose_restart.inp @@ -1,22 +1,30 @@ #CPQA DEPENDS h2o_pint_fist_nose.inp - &GLOBAL - PROJECT_NAME h2o_pint_fist - RUN_TYPE PINT - PRINT_LEVEL LOW + PRINT_LEVEL LOW + PROJECT_NAME h2o_pint_fist + RUN_TYPE PINT &END GLOBAL +&EXT_RESTART + RESTART_COUNTERS + RESTART_DEFAULT F + RESTART_FILE_NAME h2o_pint_fist-1.restart + RESTART_PINT_NOSE + RESTART_PINT_POS + RESTART_PINT_VEL +&END EXT_RESTART + &MOTION &PINT - P 4 - PROC_PER_REPLICA 1 - NUM_STEPS 10 - DT 0.5 - NRESPA 2 - TEMP 50.0 - TRANSFORMATION NORMAL + DT 0.5 + NRESPA 2 + NUM_STEPS 10 + P 4 + PROC_PER_REPLICA 1 + TEMP 50.0 + TRANSFORMATION NORMAL &NOSE - NNOS 3 + NNOS 3 &END NOSE &END PINT &END MOTION @@ -25,8 +33,8 @@ METHOD FIST &MM &FORCEFIELD - PARM_FILE_NAME ../../Fist/sample_pot/water.pot - PARMTYPE CHM + PARMTYPE CHM + PARM_FILE_NAME ../../Fist/sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -38,8 +46,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE SPME ALPHA 0.44 + EWALD_TYPE SPME GMAX 24 O_SPLINE 6 &END EWALD @@ -50,17 +58,8 @@ ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../../Fist/sample_pdb/water_1.pdb COORD_FILE_FORMAT PDB + COORD_FILE_NAME ../../Fist/sample_pdb/water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - -&EXT_RESTART - RESTART_FILE_NAME h2o_pint_fist-1.restart - RESTART_DEFAULT F - RESTART_COUNTERS - RESTART_PINT_POS - RESTART_PINT_VEL - RESTART_PINT_NOSE -&END diff --git a/tests/Pimd/regtest-1/h2o_pint_qs_nose.inp b/tests/Pimd/regtest-1/h2o_pint_qs_nose.inp index 0994dfe59d..efd2a80ab6 100644 --- a/tests/Pimd/regtest-1/h2o_pint_qs_nose.inp +++ b/tests/Pimd/regtest-1/h2o_pint_qs_nose.inp @@ -1,23 +1,22 @@ #CPQA INCLUDE BASIS_SET #CPQA INCLUDE POTENTIAL - &GLOBAL - PROJECT_NAME h2o_pint_qs_nose - RUN_TYPE PINT - PRINT_LEVEL LOW + PRINT_LEVEL LOW + PROJECT_NAME h2o_pint_qs_nose + RUN_TYPE PINT &END GLOBAL &MOTION &PINT - P 4 - PROC_PER_REPLICA 1 - NUM_STEPS 10 - TEMP 50.0 - DT 0.5 - NRESPA 2 - TRANSFORMATION NORMAL + DT 0.5 + NRESPA 2 + NUM_STEPS 10 + P 4 + PROC_PER_REPLICA 1 + TEMP 50.0 + TRANSFORMATION NORMAL &NOSE - NNOS 3 + NNOS 3 &END NOSE &END PINT &END MOTION @@ -29,14 +28,14 @@ CUTOFF 200 &END MGRID &QS - EPS_DEFAULT 1.0E-8 + EPS_DEFAULT 1.0E-8 &END QS &SCF EPS_SCF 1.0E-4 SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL Pade + &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC &END DFT @@ -45,9 +44,9 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE diff --git a/tests/Pimd/regtest-1/h2o_pint_qs_nose_restart.inp b/tests/Pimd/regtest-1/h2o_pint_qs_nose_restart.inp index 81d87fde1a..324aa6a702 100644 --- a/tests/Pimd/regtest-1/h2o_pint_qs_nose_restart.inp +++ b/tests/Pimd/regtest-1/h2o_pint_qs_nose_restart.inp @@ -1,24 +1,32 @@ #CPQA DEPENDS h2o_pint_qs_nose.inp #CPQA INCLUDE BASIS_SET #CPQA INCLUDE POTENTIAL - &GLOBAL - PROJECT_NAME h2o_pint_qs_nose - RUN_TYPE PINT - PRINT_LEVEL LOW + PRINT_LEVEL LOW + PROJECT_NAME h2o_pint_qs_nose + RUN_TYPE PINT &END GLOBAL +&EXT_RESTART + RESTART_COUNTERS + RESTART_DEFAULT F + RESTART_FILE_NAME h2o_pint_qs_nose-1.restart + RESTART_PINT_NOSE + RESTART_PINT_POS + RESTART_PINT_VEL +&END EXT_RESTART + &MOTION &PINT - P 4 - PROC_PER_REPLICA 1 - NUM_STEPS 10 - TEMP 50.0 - DT 0.5 - NRESPA 2 - TRANSFORMATION NORMAL + DT 0.5 + NRESPA 2 + NUM_STEPS 10 + P 4 + PROC_PER_REPLICA 1 + TEMP 50.0 + TRANSFORMATION NORMAL &NOSE - NNOS 3 + NNOS 3 &END NOSE &END PINT &END MOTION @@ -30,14 +38,14 @@ CUTOFF 200 &END MGRID &QS - EPS_DEFAULT 1.0E-8 + EPS_DEFAULT 1.0E-8 &END QS &SCF EPS_SCF 1.0E-4 - SCF_GUESS RESTART + SCF_GUESS RESTART &END SCF &XC - &XC_FUNCTIONAL Pade + &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC &END DFT @@ -46,9 +54,9 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -60,12 +68,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL - -&EXT_RESTART - RESTART_FILE_NAME h2o_pint_qs_nose-1.restart - RESTART_DEFAULT F - RESTART_COUNTERS - RESTART_PINT_POS - RESTART_PINT_VEL - RESTART_PINT_NOSE -&END EXT_RESTART diff --git a/tests/Pimd/regtest-1/h2o_pint_qs_nve.inp b/tests/Pimd/regtest-1/h2o_pint_qs_nve.inp index 02c27e3c60..afa1c4bc44 100644 --- a/tests/Pimd/regtest-1/h2o_pint_qs_nve.inp +++ b/tests/Pimd/regtest-1/h2o_pint_qs_nve.inp @@ -1,21 +1,23 @@ #CPQA INCLUDE BASIS_SET #CPQA INCLUDE POTENTIAL &GLOBAL + PRINT_LEVEL LOW PROJECT h2o_pint_qs_nve - RUN_TYPE PINT - PRINT_LEVEL LOW + RUN_TYPE PINT &END GLOBAL + &MOTION &PINT - P 4 - PROC_PER_REPLICA 1 - NUM_STEPS 10 - TEMP 50.0 - DT 0.5 - NRESPA 2 - TRANSFORMATION NORMAL + DT 0.5 + NRESPA 2 + NUM_STEPS 10 + P 4 + PROC_PER_REPLICA 1 + TEMP 50.0 + TRANSFORMATION NORMAL &END PINT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -23,14 +25,14 @@ CUTOFF 200 &END MGRID &QS - EPS_DEFAULT 1.0E-8 + EPS_DEFAULT 1.0E-8 &END QS &SCF EPS_SCF 1.0E-4 SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL Pade + &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC &END DFT @@ -39,9 +41,9 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE diff --git a/tests/Pimd/regtest-1/h2o_pint_rpmd.inp b/tests/Pimd/regtest-1/h2o_pint_rpmd.inp index 69a57de331..877dcb7fed 100644 --- a/tests/Pimd/regtest-1/h2o_pint_rpmd.inp +++ b/tests/Pimd/regtest-1/h2o_pint_rpmd.inp @@ -1,19 +1,19 @@ &GLOBAL - PROJECT_NAME h2o_pint_fist - RUN_TYPE PINT - PRINT_LEVEL LOW + PRINT_LEVEL LOW + PROJECT_NAME h2o_pint_fist + RUN_TYPE PINT &END GLOBAL &MOTION &PINT - P 4 - PROC_PER_REPLICA 1 - NUM_STEPS 4 - DT 0.5 - NRESPA 2 - TEMP 50.0 - TRANSFORMATION NORMAL - PROPAGATOR RPMD + DT 0.5 + NRESPA 2 + NUM_STEPS 4 + P 4 + PROC_PER_REPLICA 1 + PROPAGATOR RPMD + TEMP 50.0 + TRANSFORMATION NORMAL &END PINT &END MOTION @@ -21,8 +21,8 @@ METHOD FIST &MM &FORCEFIELD - PARM_FILE_NAME ../../Fist/sample_pot/water.pot - PARMTYPE CHM + PARMTYPE CHM + PARM_FILE_NAME ../../Fist/sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -34,8 +34,8 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE SPME ALPHA 0.44 + EWALD_TYPE SPME GMAX 24 O_SPLINE 6 &END EWALD @@ -46,8 +46,8 @@ ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../../Fist/sample_pdb/water_1.pdb COORD_FILE_FORMAT PDB + COORD_FILE_NAME ../../Fist/sample_pdb/water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/Pimd/regtest-1/he32_only.inp b/tests/Pimd/regtest-1/he32_only.inp index db5fd6168a..64161ce274 100644 --- a/tests/Pimd/regtest-1/he32_only.inp +++ b/tests/Pimd/regtest-1/he32_only.inp @@ -1,61 +1,61 @@ &GLOBAL - PROJECT_NAME he32_only - RUN_TYPE PINT - PRINT_LEVEL low + PRINT_LEVEL low + PROJECT_NAME he32_only + RUN_TYPE PINT &END GLOBAL &MOTION &PINT - NUM_STEPS 5 + NUM_STEPS 5 &HELIUM + CELL_SHAPE OCTAHEDRON HELIUM_ONLY - POTENTIAL_FILE_NAME lj-test-pot.dat - NATOMS 32 - NBEADS 25 - NUM_ENV 2 - INOROT 200 - IROT 100 - SAMPLING_METHOD CEPERLEY + INOROT 200 + IROT 100 + NATOMS 32 + NBEADS 25 + NUM_ENV 2 + PERIODIC T + POTENTIAL_FILE_NAME lj-test-pot.dat + PRESAMPLE T + SAMPLING_METHOD CEPERLEY &CEPERLEY - BISECTION 8 - MAX_PERM_CYCLE 4 + BISECTION 8 + MAX_PERM_CYCLE 4 &END CEPERLEY - PERIODIC T - CELL_SHAPE OCTAHEDRON - PRESAMPLE T &END HELIUM &END PINT &END MOTION &FORCE_EVAL - METHOD FIST + METHOD FIST &MM + &FORCEFIELD + PARMTYPE CHM + PARM_FILE_NAME ../../Fist/sample_pot/water.pot + &CHARGE + ATOM OT + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM HT + CHARGE 0.4238 + &END CHARGE + &END FORCEFIELD &POISSON &EWALD GMAX 25 &END EWALD &END POISSON - &FORCEFIELD - PARM_FILE_NAME ../../Fist/sample_pot/water.pot - PARMTYPE CHM - &CHARGE - ATOM OT - CHARGE -0.8476 - &END CHARGE - &CHARGE - ATOM HT - CHARGE 0.4238 - &END CHARGE - &END FORCEFIELD &END MM &SUBSYS &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE + ABC 8.0 8.0 8.0 + PERIODIC NONE &END CELL &TOPOLOGY - COORD_FILE_NAME ../../Fist/sample_pdb/water_1.pdb - COORD_FILE_FORMAT PDB + COORD_FILE_FORMAT PDB + COORD_FILE_NAME ../../Fist/sample_pdb/water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/Pimd/regtest-1/he32_only_restart.inp b/tests/Pimd/regtest-1/he32_only_restart.inp index f9097039c7..e2746d3d39 100644 --- a/tests/Pimd/regtest-1/he32_only_restart.inp +++ b/tests/Pimd/regtest-1/he32_only_restart.inp @@ -1,71 +1,70 @@ #CPQA DEPENDS he32_only.inp - &GLOBAL - PROJECT_NAME he32_only - RUN_TYPE PINT - PRINT_LEVEL low + PRINT_LEVEL low + PROJECT_NAME he32_only + RUN_TYPE PINT &END GLOBAL +&EXT_RESTART + RESTART_COUNTERS + RESTART_DEFAULT F + RESTART_FILE_NAME he32_only-1.restart + RESTART_HELIUM_PERMUTATION + RESTART_HELIUM_POS + RESTART_HELIUM_RNG +&END EXT_RESTART + &MOTION &PINT - NUM_STEPS 5 + NUM_STEPS 5 &HELIUM + CELL_SHAPE OCTAHEDRON HELIUM_ONLY - POTENTIAL_FILE_NAME lj-test-pot.dat - NATOMS 32 - NBEADS 25 - NUM_ENV 2 - INOROT 200 - IROT 100 - SAMPLING_METHOD CEPERLEY + INOROT 200 + IROT 100 + NATOMS 32 + NBEADS 25 + NUM_ENV 2 + PERIODIC T + POTENTIAL_FILE_NAME lj-test-pot.dat + SAMPLING_METHOD CEPERLEY &CEPERLEY - BISECTION 8 - MAX_PERM_CYCLE 4 + BISECTION 8 + MAX_PERM_CYCLE 4 &END CEPERLEY - PERIODIC T - CELL_SHAPE OCTAHEDRON &END HELIUM &END PINT &END MOTION &FORCE_EVAL - METHOD FIST + METHOD FIST &MM + &FORCEFIELD + PARMTYPE CHM + PARM_FILE_NAME ../../Fist/sample_pot/water.pot + &CHARGE + ATOM OT + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM HT + CHARGE 0.4238 + &END CHARGE + &END FORCEFIELD &POISSON &EWALD GMAX 25 &END EWALD &END POISSON - &FORCEFIELD - PARM_FILE_NAME ../../Fist/sample_pot/water.pot - PARMTYPE CHM - &CHARGE - ATOM OT - CHARGE -0.8476 - &END CHARGE - &CHARGE - ATOM HT - CHARGE 0.4238 - &END CHARGE - &END FORCEFIELD &END MM &SUBSYS &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE + ABC 8.0 8.0 8.0 + PERIODIC NONE &END CELL &TOPOLOGY - COORD_FILE_NAME ../../Fist/sample_pdb/water_1.pdb - COORD_FILE_FORMAT PDB + COORD_FILE_FORMAT PDB + COORD_FILE_NAME ../../Fist/sample_pdb/water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - -&EXT_RESTART - RESTART_FILE_NAME he32_only-1.restart - RESTART_DEFAULT F - RESTART_COUNTERS - RESTART_HELIUM_POS - RESTART_HELIUM_PERMUTATION - RESTART_HELIUM_RNG -&END EXT_RESTART diff --git a/tests/Pimd/regtest-1/water-in-helium-lastforce.inp b/tests/Pimd/regtest-1/water-in-helium-lastforce.inp index c5beb9565b..e22dfa2fa9 100644 --- a/tests/Pimd/regtest-1/water-in-helium-lastforce.inp +++ b/tests/Pimd/regtest-1/water-in-helium-lastforce.inp @@ -1,72 +1,72 @@ &GLOBAL - PROJECT_NAME water-in-helium-lastforce - RUN_TYPE PINT - PRINT_LEVEL low + PRINT_LEVEL low + PROJECT_NAME water-in-helium-lastforce + RUN_TYPE PINT &END GLOBAL &MOTION &PINT - P 4 - PROC_PER_REPLICA 1 - NUM_STEPS 5 - DT 0.5 - NRESPA 2 - TEMP 7.5 - T_TOL 0.0 - TRANSFORMATION NORMAL - &NOSE - NNOS 3 - &END NOSE + DT 0.5 + NRESPA 2 + NUM_STEPS 5 + P 4 + PROC_PER_REPLICA 1 + TEMP 7.5 + TRANSFORMATION NORMAL + T_TOL 0.0 &HELIUM - SOLUTE_INTERACTION MWATER - POTENTIAL_FILE_NAME lj-test-pot.dat - GET_FORCES LAST - SOLUTE_RADIUS 2.0 - NATOMS 32 - NBEADS 16 - NUM_ENV 2 - INOROT 200 - IROT 100 - SAMPLING_METHOD CEPERLEY + CELL_SHAPE OCTAHEDRON + GET_FORCES LAST + INOROT 200 + IROT 100 + NATOMS 32 + NBEADS 16 + NUM_ENV 2 + PERIODIC T + POTENTIAL_FILE_NAME lj-test-pot.dat + SAMPLING_METHOD CEPERLEY + SOLUTE_INTERACTION MWATER + SOLUTE_RADIUS 2.0 &CEPERLEY - BISECTION 8 - MAX_PERM_CYCLE 4 + BISECTION 8 + MAX_PERM_CYCLE 4 &END CEPERLEY - PERIODIC T - CELL_SHAPE OCTAHEDRON &END HELIUM + &NOSE + NNOS 3 + &END NOSE &END PINT &END MOTION &FORCE_EVAL - METHOD FIST + METHOD FIST &MM + &FORCEFIELD + PARMTYPE CHM + PARM_FILE_NAME ../../Fist/sample_pot/water.pot + &CHARGE + ATOM OT + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM HT + CHARGE 0.4238 + &END CHARGE + &END FORCEFIELD &POISSON &EWALD GMAX 25 &END EWALD &END POISSON - &FORCEFIELD - PARM_FILE_NAME ../../Fist/sample_pot/water.pot - PARMTYPE CHM - &CHARGE - ATOM OT - CHARGE -0.8476 - &END CHARGE - &CHARGE - ATOM HT - CHARGE 0.4238 - &END CHARGE - &END FORCEFIELD &END MM &SUBSYS &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE + ABC 8.0 8.0 8.0 + PERIODIC NONE &END CELL &TOPOLOGY - COORD_FILE_NAME ../../Fist/sample_pdb/water_1.pdb - COORD_FILE_FORMAT PDB + COORD_FILE_FORMAT PDB + COORD_FILE_NAME ../../Fist/sample_pdb/water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/Pimd/regtest-1/water-in-helium-restart.inp b/tests/Pimd/regtest-1/water-in-helium-restart.inp index 99a14e6824..ef3db3815e 100644 --- a/tests/Pimd/regtest-1/water-in-helium-restart.inp +++ b/tests/Pimd/regtest-1/water-in-helium-restart.inp @@ -1,85 +1,84 @@ #CPQA DEPENDS water-in-helium.inp - &GLOBAL - PROJECT_NAME water-in-helium-restart - RUN_TYPE PINT - PRINT_LEVEL low + PRINT_LEVEL low + PROJECT_NAME water-in-helium-restart + RUN_TYPE PINT &END GLOBAL +&EXT_RESTART + RESTART_COUNTERS + RESTART_DEFAULT F + RESTART_FILE_NAME water-in-helium-1.restart + RESTART_HELIUM_FORCE + RESTART_HELIUM_PERMUTATION + RESTART_HELIUM_POS + RESTART_HELIUM_RNG + RESTART_PINT_NOSE + RESTART_PINT_POS + RESTART_PINT_VEL +&END EXT_RESTART + &MOTION &PINT - P 4 - PROC_PER_REPLICA 1 - NUM_STEPS 5 - DT 0.5 - NRESPA 2 - TEMP 7.5 - T_TOL 0.0 - TRANSFORMATION NORMAL - &NOSE - NNOS 3 - &END NOSE + DT 0.5 + NRESPA 2 + NUM_STEPS 5 + P 4 + PROC_PER_REPLICA 1 + TEMP 7.5 + TRANSFORMATION NORMAL + T_TOL 0.0 &HELIUM - SOLUTE_INTERACTION MWATER - POTENTIAL_FILE_NAME lj-test-pot.dat - NATOMS 32 - NBEADS 16 - NUM_ENV 2 - INOROT 200 - IROT 100 - SAMPLING_METHOD CEPERLEY + CELL_SHAPE OCTAHEDRON + INOROT 200 + IROT 100 + NATOMS 32 + NBEADS 16 + NUM_ENV 2 + PERIODIC T + POTENTIAL_FILE_NAME lj-test-pot.dat + SAMPLING_METHOD CEPERLEY + SOLUTE_INTERACTION MWATER &CEPERLEY - BISECTION 8 - MAX_PERM_CYCLE 4 + BISECTION 8 + MAX_PERM_CYCLE 4 &END CEPERLEY - PERIODIC T - CELL_SHAPE OCTAHEDRON &END HELIUM + &NOSE + NNOS 3 + &END NOSE &END PINT &END MOTION &FORCE_EVAL - METHOD FIST + METHOD FIST &MM + &FORCEFIELD + PARMTYPE CHM + PARM_FILE_NAME ../../Fist/sample_pot/water.pot + &CHARGE + ATOM OT + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM HT + CHARGE 0.4238 + &END CHARGE + &END FORCEFIELD &POISSON &EWALD GMAX 25 &END EWALD &END POISSON - &FORCEFIELD - PARM_FILE_NAME ../../Fist/sample_pot/water.pot - PARMTYPE CHM - &CHARGE - ATOM OT - CHARGE -0.8476 - &END CHARGE - &CHARGE - ATOM HT - CHARGE 0.4238 - &END CHARGE - &END FORCEFIELD &END MM &SUBSYS &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE + ABC 8.0 8.0 8.0 + PERIODIC NONE &END CELL &TOPOLOGY - COORD_FILE_NAME ../../Fist/sample_pdb/water_1.pdb - COORD_FILE_FORMAT PDB + COORD_FILE_FORMAT PDB + COORD_FILE_NAME ../../Fist/sample_pdb/water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - -&EXT_RESTART - RESTART_FILE_NAME water-in-helium-1.restart - RESTART_DEFAULT F - RESTART_COUNTERS - RESTART_PINT_POS - RESTART_PINT_VEL - RESTART_PINT_NOSE - RESTART_HELIUM_POS - RESTART_HELIUM_PERMUTATION - RESTART_HELIUM_RNG - RESTART_HELIUM_FORCE -&END EXT_RESTART diff --git a/tests/Pimd/regtest-1/water-in-helium.inp b/tests/Pimd/regtest-1/water-in-helium.inp index 15df6912db..99bd0771aa 100644 --- a/tests/Pimd/regtest-1/water-in-helium.inp +++ b/tests/Pimd/regtest-1/water-in-helium.inp @@ -1,71 +1,71 @@ &GLOBAL - PROJECT_NAME water-in-helium - RUN_TYPE PINT - PRINT_LEVEL low + PRINT_LEVEL low + PROJECT_NAME water-in-helium + RUN_TYPE PINT &END GLOBAL &MOTION &PINT - P 4 - PROC_PER_REPLICA 1 - NUM_STEPS 5 - DT 0.5 - NRESPA 2 - TEMP 7.5 - T_TOL 0.0 - TRANSFORMATION NORMAL - &NOSE - NNOS 3 - &END NOSE + DT 0.5 + NRESPA 2 + NUM_STEPS 5 + P 4 + PROC_PER_REPLICA 1 + TEMP 7.5 + TRANSFORMATION NORMAL + T_TOL 0.0 &HELIUM - PRESAMPLE T - SOLUTE_INTERACTION MWATER - POTENTIAL_FILE_NAME lj-test-pot.dat - NATOMS 32 - NBEADS 16 - NUM_ENV 2 - INOROT 200 - IROT 100 - SAMPLING_METHOD CEPERLEY + CELL_SHAPE OCTAHEDRON + INOROT 200 + IROT 100 + NATOMS 32 + NBEADS 16 + NUM_ENV 2 + PERIODIC T + POTENTIAL_FILE_NAME lj-test-pot.dat + PRESAMPLE T + SAMPLING_METHOD CEPERLEY + SOLUTE_INTERACTION MWATER &CEPERLEY - BISECTION 8 - MAX_PERM_CYCLE 4 + BISECTION 8 + MAX_PERM_CYCLE 4 &END CEPERLEY - PERIODIC T - CELL_SHAPE OCTAHEDRON &END HELIUM + &NOSE + NNOS 3 + &END NOSE &END PINT &END MOTION &FORCE_EVAL - METHOD FIST + METHOD FIST &MM + &FORCEFIELD + PARMTYPE CHM + PARM_FILE_NAME ../../Fist/sample_pot/water.pot + &CHARGE + ATOM OT + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM HT + CHARGE 0.4238 + &END CHARGE + &END FORCEFIELD &POISSON &EWALD GMAX 25 &END EWALD &END POISSON - &FORCEFIELD - PARM_FILE_NAME ../../Fist/sample_pot/water.pot - PARMTYPE CHM - &CHARGE - ATOM OT - CHARGE -0.8476 - &END CHARGE - &CHARGE - ATOM HT - CHARGE 0.4238 - &END CHARGE - &END FORCEFIELD &END MM &SUBSYS &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE + ABC 8.0 8.0 8.0 + PERIODIC NONE &END CELL &TOPOLOGY - COORD_FILE_NAME ../../Fist/sample_pdb/water_1.pdb - COORD_FILE_FORMAT PDB + COORD_FILE_FORMAT PDB + COORD_FILE_NAME ../../Fist/sample_pdb/water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/Pimd/regtest-2/centroid_velocity_init.inp b/tests/Pimd/regtest-2/centroid_velocity_init.inp index 1fb54a5c85..aefc3c02fa 100644 --- a/tests/Pimd/regtest-2/centroid_velocity_init.inp +++ b/tests/Pimd/regtest-2/centroid_velocity_init.inp @@ -1,66 +1,66 @@ - &GLOBAL - PROJECT_NAME centroid_velocity_init - RUN_TYPE PINT - PRINT_LEVEL LOW - &END GLOBAL +&GLOBAL + PRINT_LEVEL LOW + PROJECT_NAME centroid_velocity_init + RUN_TYPE PINT +&END GLOBAL - &MOTION - &PINT - P 8 - PROC_PER_REPLICA 1 - NUM_STEPS 10 - DT 1.0 - TEMP 300.0 - NRESPA 10 - &NOSE - NNOS 4 - &END NOSE - &INIT - VELOCITY_SCALE T - &END INIT - &END PINT - &END MOTION +&MOTION + &PINT + DT 1.0 + NRESPA 10 + NUM_STEPS 10 + P 8 + PROC_PER_REPLICA 1 + TEMP 300.0 + &INIT + VELOCITY_SCALE T + &END INIT + &NOSE + NNOS 4 + &END NOSE + &END PINT +&END MOTION - &FORCE_EVAL - METHOD FIST - &MM - &FORCEFIELD - parm_file_name ../../Fist/sample_pot/water.pot - parmtype CHM - &CHARGE - ATOM OT - CHARGE -0.8476 - &END CHARGE - &CHARGE - ATOM HT - CHARGE 0.4238 - &END CHARGE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA .44 - GMAX 24 - O_SPLINE 6 - &END EWALD - &END POISSON - &END MM - &SUBSYS - &CELL - ABC 24.955 24.955 24.955 - &END CELL - &TOPOLOGY - COORD_FILE_NAME ../../Fist/sample_pdb/water_2.pdb - COORD_FILE_FORMAT PDB - &END TOPOLOGY - &VELOCITY - PINT_UNIT angstrom*au_t^-1 - -0.0001703635 0.0001057879 -0.0001039065 - -0.0013286679 0.0009794322 -0.0005052689 - -0.0000130060 0.0003866107 0.0011277453 - 0.0000000000 0.0000000000 0.0000000000 - 0.0000000000 0.0000000000 0.0000000000 - 0.0000000000 0.0000000000 0.0000000000 - &END VELOCITY - &END SUBSYS - &END FORCE_EVAL +&FORCE_EVAL + METHOD FIST + &MM + &FORCEFIELD + PARMTYPE CHM + PARM_FILE_NAME ../../Fist/sample_pot/water.pot + &CHARGE + ATOM OT + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM HT + CHARGE 0.4238 + &END CHARGE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA .44 + EWALD_TYPE spme + GMAX 24 + O_SPLINE 6 + &END EWALD + &END POISSON + &END MM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + &END CELL + &TOPOLOGY + COORD_FILE_FORMAT PDB + COORD_FILE_NAME ../../Fist/sample_pdb/water_2.pdb + &END TOPOLOGY + &VELOCITY + PINT_UNIT angstrom*au_t^-1 + -0.0001703635 0.0001057879 -0.0001039065 + -0.0013286679 0.0009794322 -0.0005052689 + -0.0000130060 0.0003866107 0.0011277453 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + &END VELOCITY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Pimd/regtest-2/he32_density.inp b/tests/Pimd/regtest-2/he32_density.inp index 55933fdad9..084b1a4514 100644 --- a/tests/Pimd/regtest-2/he32_density.inp +++ b/tests/Pimd/regtest-2/he32_density.inp @@ -1,67 +1,67 @@ &GLOBAL - PROJECT_NAME he32_density - RUN_TYPE PINT - PRINT_LEVEL LOW + PRINT_LEVEL LOW + PROJECT_NAME he32_density + RUN_TYPE PINT &END GLOBAL &MOTION &PINT - NUM_STEPS 5 + NUM_STEPS 5 &HELIUM - PRESAMPLE T + CELL_SHAPE OCTAHEDRON HELIUM_ONLY - POTENTIAL_FILE_NAME lj-test-pot.dat - NATOMS 32 - NBEADS 25 - NUM_ENV 2 - INOROT 200 - IROT 100 - SAMPLING_METHOD CEPERLEY + INOROT 200 + IROT 100 + NATOMS 32 + NBEADS 25 + NUM_ENV 2 + PERIODIC T + POTENTIAL_FILE_NAME lj-test-pot.dat + PRESAMPLE T + SAMPLING_METHOD CEPERLEY &CEPERLEY - BISECTION 8 - MAX_PERM_CYCLE 4 + BISECTION 8 + MAX_PERM_CYCLE 4 &END CEPERLEY &RDF HE_HE &END RDF - PERIODIC T - CELL_SHAPE OCTAHEDRON &RHO - NBIN 10 + NBIN 10 &END RHO &END HELIUM &END PINT &END MOTION &FORCE_EVAL - METHOD FIST + METHOD FIST &MM + &FORCEFIELD + PARMTYPE CHM + PARM_FILE_NAME ../../Fist/sample_pot/water.pot + &CHARGE + ATOM OT + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM HT + CHARGE 0.4238 + &END CHARGE + &END FORCEFIELD &POISSON &EWALD GMAX 25 &END EWALD &END POISSON - &FORCEFIELD - PARM_FILE_NAME ../../Fist/sample_pot/water.pot - PARMTYPE CHM - &CHARGE - ATOM OT - CHARGE -0.8476 - &END CHARGE - &CHARGE - ATOM HT - CHARGE 0.4238 - &END CHARGE - &END FORCEFIELD &END MM &SUBSYS &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE + ABC 8.0 8.0 8.0 + PERIODIC NONE &END CELL &TOPOLOGY - COORD_FILE_NAME ../../Fist/sample_pdb/water_1.pdb - COORD_FILE_FORMAT PDB + COORD_FILE_FORMAT PDB + COORD_FILE_NAME ../../Fist/sample_pdb/water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/Pimd/regtest-2/he32_only_worm.inp b/tests/Pimd/regtest-2/he32_only_worm.inp index e5c13504e1..9ac0cac3ff 100644 --- a/tests/Pimd/regtest-2/he32_only_worm.inp +++ b/tests/Pimd/regtest-2/he32_only_worm.inp @@ -1,71 +1,71 @@ &GLOBAL - PROJECT_NAME he32_only_worm - RUN_TYPE PINT - PRINT_LEVEL low + PRINT_LEVEL low + PROJECT_NAME he32_only_worm + RUN_TYPE PINT &END GLOBAL &MOTION &PINT - NUM_STEPS 3 + NUM_STEPS 3 &HELIUM + CELL_SHAPE OCTAHEDRON HELIUM_ONLY - POTENTIAL_FILE_NAME lj-test-pot.dat - NATOMS 32 - NBEADS 25 - NUM_ENV 2 - INOROT 40 - IROT 40 - PERIODIC T - CELL_SHAPE OCTAHEDRON - PRESAMPLE T - SAMPLING_METHOD WORM + INOROT 40 + IROT 40 + NATOMS 32 + NBEADS 25 + NUM_ENV 2 + PERIODIC T + POTENTIAL_FILE_NAME lj-test-pot.dat + PRESAMPLE T + SAMPLING_METHOD WORM &WORM - CENTROID_DRMAX 0.2 - STAGING_L 5 - ALLOW_OPEN T - OPEN_CLOSE_SCALE 10.0 - SHOW_STATISTICS T - CENTROID_WEIGHT 5 - STAGING_WEIGHT 10 - OPEN_CLOSE_WEIGHT 20 - HEAD_TAIL_WEIGHT 10 - CRAWL_WEIGHT 10 - CRAWL_REPETITION 2 - SWAP_WEIGHT 100 - &END WORM + ALLOW_OPEN T + CENTROID_DRMAX 0.2 + CENTROID_WEIGHT 5 + CRAWL_REPETITION 2 + CRAWL_WEIGHT 10 + HEAD_TAIL_WEIGHT 10 + OPEN_CLOSE_SCALE 10.0 + OPEN_CLOSE_WEIGHT 20 + SHOW_STATISTICS T + STAGING_L 5 + STAGING_WEIGHT 10 + SWAP_WEIGHT 100 + &END WORM &END HELIUM &END PINT &END MOTION &FORCE_EVAL - METHOD FIST + METHOD FIST &MM + &FORCEFIELD + PARMTYPE CHM + PARM_FILE_NAME ../../Fist/sample_pot/water.pot + &CHARGE + ATOM OT + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM HT + CHARGE 0.4238 + &END CHARGE + &END FORCEFIELD &POISSON &EWALD GMAX 25 &END EWALD &END POISSON - &FORCEFIELD - PARM_FILE_NAME ../../Fist/sample_pot/water.pot - PARMTYPE CHM - &CHARGE - ATOM OT - CHARGE -0.8476 - &END CHARGE - &CHARGE - ATOM HT - CHARGE 0.4238 - &END CHARGE - &END FORCEFIELD &END MM &SUBSYS &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE + ABC 8.0 8.0 8.0 + PERIODIC NONE &END CELL &TOPOLOGY - COORD_FILE_NAME ../../Fist/sample_pdb/water_1.pdb - COORD_FILE_FORMAT PDB + COORD_FILE_FORMAT PDB + COORD_FILE_NAME ../../Fist/sample_pdb/water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/Pimd/regtest-2/he32_only_worm_restart.inp b/tests/Pimd/regtest-2/he32_only_worm_restart.inp index dd421f1576..e75869ae2a 100644 --- a/tests/Pimd/regtest-2/he32_only_worm_restart.inp +++ b/tests/Pimd/regtest-2/he32_only_worm_restart.inp @@ -1,81 +1,80 @@ #CPQA DEPENDS he32_only.inp - &GLOBAL - PROJECT_NAME he32_only_worm_restart - RUN_TYPE PINT - PRINT_LEVEL low + PRINT_LEVEL low + PROJECT_NAME he32_only_worm_restart + RUN_TYPE PINT &END GLOBAL +&EXT_RESTART + RESTART_COUNTERS + RESTART_DEFAULT F + RESTART_FILE_NAME he32_only_worm-1.restart + RESTART_HELIUM_PERMUTATION + RESTART_HELIUM_POS + RESTART_HELIUM_RNG +&END EXT_RESTART + &MOTION &PINT - NUM_STEPS 1 + NUM_STEPS 1 &HELIUM + CELL_SHAPE OCTAHEDRON HELIUM_ONLY - POTENTIAL_FILE_NAME lj-test-pot.dat - NATOMS 32 - NBEADS 25 - NUM_ENV 2 - INOROT 40 - IROT 20 - PERIODIC T - CELL_SHAPE OCTAHEDRON - SAMPLING_METHOD WORM + INOROT 40 + IROT 20 + NATOMS 32 + NBEADS 25 + NUM_ENV 2 + PERIODIC T + POTENTIAL_FILE_NAME lj-test-pot.dat + SAMPLING_METHOD WORM &WORM - CENTROID_DRMAX 0.2 - STAGING_L 5 - ALLOW_OPEN T - OPEN_CLOSE_SCALE 10.0 - SHOW_STATISTICS T - CENTROID_WEIGHT 5 - STAGING_WEIGHT 10 - OPEN_CLOSE_WEIGHT 20 - HEAD_TAIL_WEIGHT 10 - CRAWL_WEIGHT 10 - CRAWL_REPETITION 2 - SWAP_WEIGHT 100 - &END WORM + ALLOW_OPEN T + CENTROID_DRMAX 0.2 + CENTROID_WEIGHT 5 + CRAWL_REPETITION 2 + CRAWL_WEIGHT 10 + HEAD_TAIL_WEIGHT 10 + OPEN_CLOSE_SCALE 10.0 + OPEN_CLOSE_WEIGHT 20 + SHOW_STATISTICS T + STAGING_L 5 + STAGING_WEIGHT 10 + SWAP_WEIGHT 100 + &END WORM &END HELIUM &END PINT &END MOTION &FORCE_EVAL - METHOD FIST + METHOD FIST &MM + &FORCEFIELD + PARMTYPE CHM + PARM_FILE_NAME ../../Fist/sample_pot/water.pot + &CHARGE + ATOM OT + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM HT + CHARGE 0.4238 + &END CHARGE + &END FORCEFIELD &POISSON &EWALD GMAX 25 &END EWALD &END POISSON - &FORCEFIELD - PARM_FILE_NAME ../../Fist/sample_pot/water.pot - PARMTYPE CHM - &CHARGE - ATOM OT - CHARGE -0.8476 - &END CHARGE - &CHARGE - ATOM HT - CHARGE 0.4238 - &END CHARGE - &END FORCEFIELD &END MM &SUBSYS &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE + ABC 8.0 8.0 8.0 + PERIODIC NONE &END CELL &TOPOLOGY - COORD_FILE_NAME ../../Fist/sample_pdb/water_1.pdb - COORD_FILE_FORMAT PDB + COORD_FILE_FORMAT PDB + COORD_FILE_NAME ../../Fist/sample_pdb/water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - -&EXT_RESTART - RESTART_FILE_NAME he32_only_worm-1.restart - RESTART_DEFAULT F - RESTART_COUNTERS - RESTART_HELIUM_POS - RESTART_HELIUM_PERMUTATION - RESTART_HELIUM_RNG -&END EXT_RESTART diff --git a/tests/Pimd/regtest-2/w512_pint_gle.inp b/tests/Pimd/regtest-2/w512_pint_gle.inp index db7991bd6c..b31ab7d6b2 100644 --- a/tests/Pimd/regtest-2/w512_pint_gle.inp +++ b/tests/Pimd/regtest-2/w512_pint_gle.inp @@ -1,36 +1,37 @@ &GLOBAL + PRINT_LEVEL low PROJECT w512_pint_gle - RUN_TYPE PINT - PRINT_LEVEL low + RUN_TYPE PINT &END GLOBAL + &MOTION &PINT - P 2 - PROC_PER_REPLICA 1 - NUM_STEPS 2 - DT 0.5 - NRESPA 1 - TEMP 300.0 - T_TOL 0.0 - TRANSFORMATION NORMAL - &NORMALMODE - MODEFACTOR 1.0 - Q_BEAD -1.0 - Q_CENTROID -1.0 - &END NORMALMODE + DT 0.5 + NRESPA 1 + NUM_STEPS 2 + P 2 + PROC_PER_REPLICA 1 + TEMP 300.0 + TRANSFORMATION NORMAL + T_TOL 0.0 &GLE - NDIM 5 + A_LIST 1.859575861256e+2 2.726385349840e-1 1.152610045461e+1 -3.641457826260e+1 2.317337581602e+2 + A_LIST -2.780952471206e-1 8.595159180871e-5 7.218904801765e-1 -1.984453934386e-1 4.240925758342e-1 + A_LIST -1.482580813121e+1 -7.218904801765e-1 1.359090212128e+0 5.149889628035e+0 -9.994926845099e+0 + A_LIST -1.037218912688e+1 1.984453934386e-1 -5.149889628035e+0 2.666191089117e+1 1.150771549531e+1 + A_LIST 2.180134636042e+2 -4.240925758342e-1 9.994926845099e+0 -1.150771549531e+1 3.095839456559e+2 A_SCALE [ps^-1] 1e0 - A_LIST 1.859575861256e+2 2.726385349840e-1 1.152610045461e+1 -3.641457826260e+1 2.317337581602e+2 - A_LIST -2.780952471206e-1 8.595159180871e-5 7.218904801765e-1 -1.984453934386e-1 4.240925758342e-1 - A_LIST -1.482580813121e+1 -7.218904801765e-1 1.359090212128e+0 5.149889628035e+0 -9.994926845099e+0 - A_LIST -1.037218912688e+1 1.984453934386e-1 -5.149889628035e+0 2.666191089117e+1 1.150771549531e+1 - A_LIST 2.180134636042e+2 -4.240925758342e-1 9.994926845099e+0 -1.150771549531e+1 3.095839456559e+2 + NDIM 5 &END GLE &INIT - RANDOMIZE_POS F - CENTROID_SPEED F + CENTROID_SPEED F + RANDOMIZE_POS F &END INIT + &NORMALMODE + MODEFACTOR 1.0 + Q_BEAD -1.0 + Q_CENTROID -1.0 + &END NORMALMODE &PRINT &CENTROID_GYR off &END CENTROID_GYR @@ -49,25 +50,26 @@ &END TRAJECTORY &END PRINT &END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - PARM_FILE_NAME ../../Fist/sample_pot/water.pot - PARMTYPE CHM + PARMTYPE CHM + PARM_FILE_NAME ../../Fist/sample_pot/water.pot &CHARGE - ATOM OT + ATOM OT CHARGE -0.8476 &END CHARGE &CHARGE - ATOM HT - CHARGE 0.4238 + ATOM HT + CHARGE 0.4238 &END CHARGE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 25 O_SPLINE 4 &END EWALD @@ -78,1542 +80,1542 @@ ABC 24.955 24.955 24.955 &END CELL &COORD - OT 23.01943016 6.956552982 0.7100297213 H2O - HT 23.15760040 6.330345154 1.477344990 H2O - HT 23.90505028 7.198622227 0.3136827052 H2O - OT 9.589521408 10.16077042 -12.84624004 H2O - HT 9.477633476 10.80780983 -13.60044003 H2O - HT 8.703010559 9.758222580 -12.61808968 H2O - OT 19.91085052 10.05173016 10.04360008 H2O - HT 19.08727074 9.502388954 9.902438164 H2O - HT 20.04702950 10.20279026 11.02270031 H2O - OT 0.4929814935 -12.53680038 -28.77729034 H2O - HT -0.4542287886 -12.22037029 -28.72562981 H2O - HT 1.065386057 -11.81367970 -29.16387939 H2O - OT 23.21482086 -3.752116919 -4.529891014 H2O - HT 23.40405083 -4.382442951 -3.776974916 H2O - HT 22.94404030 -2.863209963 -4.160398960 H2O - OT 18.49070930 9.145219803 -9.995485306 H2O - HT 17.96310043 8.550429344 -10.60200024 H2O - HT 18.91719055 8.595173836 -9.277460098 H2O - OT 1.786808014 -8.063473701 -25.96751022 H2O - HT 1.498942018 -8.974038124 -26.26416969 H2O - HT 2.660916090 -7.834216118 -26.39574051 H2O - OT -14.36754990 11.08135986 -10.33551979 H2O - HT -14.60709953 10.25162983 -9.831377983 H2O - HT -14.43509007 10.90585041 -11.31768036 H2O - OT 21.81727028 2.667145014 -12.56472969 H2O - HT 20.95495987 2.560233116 -12.06976032 H2O - HT 21.65984917 2.528225899 -13.54244041 H2O - OT -4.743816853 15.96103001 -19.28125954 H2O - HT -3.832268953 16.34917068 -19.41700935 H2O - HT -4.662685871 15.06260014 -18.84970093 H2O - OT 10.62683010 -4.151320934 -14.07406998 H2O - HT 11.09916973 -4.405087948 -14.91816044 H2O - HT 9.670468330 -4.438481808 -14.12798977 H2O - OT 11.28477001 12.44830036 -14.50761986 H2O - HT 10.99971008 13.00667000 -15.28670025 H2O - HT 10.96148968 12.86898994 -13.65997028 H2O - OT 20.14882088 3.705355883 -7.554896832 H2O - HT 19.52009964 4.023981094 -6.845540047 H2O - HT 20.03647995 2.719810963 -7.681705952 H2O - OT 16.49921036 -7.950375080 -4.254951954 H2O - HT 16.37591934 -8.942738533 -4.251413822 H2O - HT 16.44557953 -7.604462147 -3.318219900 H2O - OT 12.95514011 29.12132072 6.649687767 H2O - HT 12.78155041 28.19088936 6.326955795 H2O - HT 13.10894966 29.72281075 5.865752220 H2O - OT 1.067891002 -3.436697960 -18.18861961 H2O - HT 1.004583955 -2.798731089 -17.42115974 H2O - HT 1.989703059 -3.822506905 -18.22621918 H2O - OT -20.00842094 8.970346451 -7.370996952 H2O - HT -19.94664955 8.336950302 -6.599637985 H2O - HT -19.18594933 8.890903473 -7.934237003 H2O - OT -12.28987980 11.14132977 8.448437691 H2O - HT -11.38689995 11.47401047 8.176486015 H2O - HT -12.55249023 11.56198978 9.316818237 H2O - OT 14.02460003 -1.450953960 -20.15884972 H2O - HT 14.85875988 -1.999397039 -20.21701050 H2O - HT 13.81952000 -1.059921980 -21.05608940 H2O - OT 34.05715942 -1.832883954 4.969141006 H2O - HT 34.51747894 -2.720427990 4.988432884 H2O - HT 33.62937927 -1.659888029 5.856311798 H2O - OT -8.083212852 -6.761936188 -1.943156004 H2O - HT -7.103425980 -6.593061924 -2.050381899 H2O - HT -8.495650291 -6.013330936 -1.424033999 H2O - OT -2.714569092 16.86726952 -3.405366898 H2O - HT -2.282223940 17.74220085 -3.187242985 H2O - HT -2.624260902 16.24732971 -2.625931978 H2O - OT -5.862067223 16.79718971 -13.17943954 H2O - HT -6.588342190 16.76280022 -12.49289989 H2O - HT -5.302652836 17.61292076 -13.03232956 H2O - OT 22.81904030 -3.873013020 -21.96557045 H2O - HT 21.90323067 -4.091560841 -21.62862015 H2O - HT 22.77063942 -3.078811884 -22.57130051 H2O - OT -2.327994108 -1.301776052 -2.545481920 H2O - HT -2.645262957 -0.4153816104 -2.882596016 H2O - HT -3.116303921 -1.874274969 -2.320065022 H2O - OT 7.625741005 -13.26552010 -3.216892958 H2O - HT 7.981367111 -13.33845043 -2.285115004 H2O - HT 7.627744198 -14.16872025 -3.646102905 H2O - OT 6.704842091 0.8662474751 -2.767841101 H2O - HT 7.006854057 1.383609056 -1.967136979 H2O - HT 7.425380230 0.8744143248 -3.461208105 H2O - OT -9.747976303 30.39221001 2.626265049 H2O - HT -9.708732605 30.14851952 1.657207012 H2O - HT -9.430654526 31.33287048 2.746551037 H2O - OT 23.14838028 -7.088436127 0.2011833042 H2O - HT 23.11586952 -7.962924004 -0.2827737927 H2O - HT 23.92457008 -7.085030079 0.8316708803 H2O - OT 7.042941093 29.02112007 -7.583498001 H2O - HT 7.100254059 29.57012939 -6.749650002 H2O - HT 7.961727142 28.74197960 -7.862626076 H2O - OT -17.92818069 2.217725039 9.014286995 H2O - HT -17.18857956 2.570468903 9.587494850 H2O - HT -17.54627037 1.849336982 8.166679382 H2O - OT -0.2484257966 1.168256044 1.252035022 H2O - HT -0.1345504969 1.228909016 0.2603928149 H2O - HT 0.1824862063 0.3300974965 1.586406946 H2O - OT 2.552109003 -23.78445053 -4.532856941 H2O - HT 2.451271057 -23.22710991 -3.708718061 H2O - HT 3.048186064 -24.62343979 -4.309250832 H2O - OT -4.067944050 3.751606941 4.660083771 H2O - HT -4.488111973 3.999145031 3.787051916 H2O - HT -3.140305042 3.414267063 4.499808788 H2O - OT 0.9738904238E-01 -12.26377010 17.58275032 H2O - HT -0.7678794265 -12.05140972 18.03685951 H2O - HT 0.5993878841E-01 -13.19139957 17.21113968 H2O - OT -7.962307930 16.86529922 -11.49160004 H2O - HT -7.494702816 16.94314003 -10.61110020 H2O - HT -8.790508270 17.42560959 -11.47988987 H2O - OT -12.64107990 28.39282990 -23.16834068 H2O - HT -11.96745968 28.24979019 -22.44323921 H2O - HT -13.55723000 28.43133926 -22.76936913 H2O - OT -1.971706033 -2.675050020 -16.88409042 H2O - HT -1.028789997 -2.741940022 -16.55784035 H2O - HT -2.005573988 -2.908593893 -17.85584068 H2O - OT 10.22015953 13.68307018 -9.852499962 H2O - HT 9.229804993 13.67881012 -9.714032173 H2O - HT 10.53973961 12.74752998 -10.00298023 H2O - OT 22.47810936 7.141275883 5.380959988 H2O - HT 23.34345055 7.505741119 5.036931992 H2O - HT 22.57007027 6.926044941 6.353185177 H2O - OT 13.66256046 -2.056535959 -2.067795992 H2O - HT 13.16691971 -1.412104964 -2.650072098 H2O - HT 13.10161018 -2.286735058 -1.272593021 H2O - OT 14.49240971 13.40505981 -7.200121880 H2O - HT 15.20343018 13.68006039 -7.847294807 H2O - HT 14.63700008 12.45293999 -6.930770874 H2O - OT 10.48124027 6.317660809 -4.071856022 H2O - HT 10.47467041 7.287835121 -3.829536915 H2O - HT 9.995262146 5.795695782 -3.370870113 H2O - OT 12.96702003 21.35800934 -18.30929947 H2O - HT 13.36085033 22.12545967 -18.81518936 H2O - HT 12.16374016 21.01494026 -18.79616928 H2O - OT 3.764839888 9.290648460 1.495857954 H2O - HT 3.451416016 8.425313950 1.104753017 H2O - HT 3.938220978 9.171230316 2.473445892 H2O - OT 3.863157034 16.39422989 -12.22655010 H2O - HT 4.816911221 16.23481941 -11.97171974 H2O - HT 3.262258053 15.92739010 -11.57773018 H2O - OT 2.060359001 -20.64793015 -3.524760962 H2O - HT 2.725826979 -20.78793907 -4.257937908 H2O - HT 2.067537069 -21.43862915 -2.912595987 H2O - OT 7.059126854 -2.542423964 -3.650281906 H2O - HT 6.820835114 -2.434155941 -2.685142040 H2O - HT 7.975169182 -2.174834013 -3.810731888 H2O - OT 26.44555092 -0.6621729136 -11.16547012 H2O - HT 27.14689064 -1.051257014 -10.56820011 H2O - HT 26.85243034 0.5018153414E-01 -11.73731041 H2O - OT 4.665555954 -25.74356079 -2.342309952 H2O - HT 4.234984875 -26.02776909 -3.198952913 H2O - HT 5.363750935 -25.05352974 -2.533041000 H2O - OT 6.809244156 18.33374977 -9.438985825 H2O - HT 6.021008968 18.33152962 -8.823615074 H2O - HT 7.647859097 18.21702003 -8.906915665 H2O - OT 31.57731056 22.00226974 3.799809933 H2O - HT 30.80891037 22.07196045 4.435973167 H2O - HT 32.36125946 22.50215912 4.167953968 H2O - OT 9.515087128 -6.300254822 -8.272727013 H2O - HT 9.427951813 -5.304982185 -8.229849815 H2O - HT 10.08738041 -6.551448822 -9.053354263 H2O - OT -0.4907330871 -0.9352973849E-01 -9.336592674 H2O - HT -0.3713288531E-01 -0.6032902002 -10.06760979 H2O - HT -0.5540622026E-01 -0.3065947890 -8.461896896 H2O - OT 31.63244057 -7.148637772 9.556915283 H2O - HT 31.15476036 -7.743578911 8.910486221 H2O - HT 31.64126015 -6.212751865 9.204723358 H2O - OT -8.138075829 -0.5719168782 10.87388039 H2O - HT -7.190442085 -0.6694507003 11.17798042 H2O - HT -8.320934296 0.3865337968 10.65493965 H2O - OT -4.039980888 12.31752014 1.613576055 H2O - HT -3.943303108 11.44499016 2.092458963 H2O - HT -3.754298925 13.06223965 2.216716051 H2O - OT 10.77472973 -17.67214012 4.931001186 H2O - HT 11.64900017 -18.10154915 4.704598904 H2O - HT 10.39745045 -17.23386955 4.115173817 H2O - OT 4.062366962 17.90764046 -8.310468674 H2O - HT 3.761310101 17.00507927 -8.002638817 H2O - HT 3.284173012 18.40637016 -8.692150116 H2O - OT 6.723298073 11.21743965 -9.701500893 H2O - HT 6.721126080 10.32635021 -9.247672081 H2O - HT 6.420999050 11.10988998 -10.64863014 H2O - OT 0.7972767949 11.66668987 0.3518528044 H2O - HT 0.3698113859 12.38346958 0.9027680755 H2O - HT 0.1058536023 11.23388958 -0.2266076952 H2O - OT 16.68880081 -7.136413097 18.20936966 H2O - HT 15.81457996 -6.666927814 18.08555031 H2O - HT 16.78797913 -7.409379005 19.16625977 H2O - OT 22.73883057 -0.6516780257 -13.08917046 H2O - HT 22.49062920 -1.516350985 -13.52591038 H2O - HT 23.26729012 -0.8363813162 -12.26054955 H2O - OT 11.67236042 4.891401768 13.15672016 H2O - HT 12.30185986 5.365690231 13.77217960 H2O - HT 11.69771957 5.324234962 12.25561047 H2O - OT 8.986070633 -1.004590034 -13.74069023 H2O - HT 9.817815781 -0.4795114994 -13.92094994 H2O - HT 9.204369545 -1.783323050 -13.15254021 H2O - OT 15.21662045 -12.48451042 7.389916897 H2O - HT 16.12417030 -12.06567001 7.359272003 H2O - HT 14.55510044 -11.82137012 7.740105152 H2O - OT 19.57011032 -0.6403884292 -23.22650909 H2O - HT 19.65660095 -0.4002777040 -22.25963020 H2O - HT 20.38682938 -0.3396874070 -23.71900940 H2O - OT -1.315845013 10.72589016 13.76529026 H2O - HT -1.626505971 11.40200043 13.09718037 H2O - HT -1.804710031 9.865563393 13.62092018 H2O - OT -8.134409904 -35.81595993 13.48396015 H2O - HT -7.849000931 -35.88867188 12.52830982 H2O - HT -8.048397064 -34.86661911 13.78621960 H2O - OT 18.60850906 -24.73218918 -9.893045425 H2O - HT 18.64219093 -24.61875916 -8.900069237 H2O - HT 17.65533066 -24.74208069 -10.19528008 H2O - OT 0.1564731002 17.98418045 4.838697910 H2O - HT 0.1198854968 18.72273064 4.165493965 H2O - HT 0.7936189175 17.27960014 4.526260853 H2O - OT 11.05231953 -29.41914940 -11.51998043 H2O - HT 10.33323956 -30.08662033 -11.32656956 H2O - HT 10.96531963 -29.09939003 -12.46348000 H2O - OT -5.380375862 -3.444833040 1.359449983 H2O - HT -5.436656952 -2.454241037 1.484187961 H2O - HT -5.083263874 -3.871997118 2.213413954 H2O - OT 23.75779915 7.148254871 -5.625876904 H2O - HT 24.67996025 7.308097839 -5.273642063 H2O - HT 23.79005051 6.447751999 -6.338798046 H2O - OT 29.77753067 -12.20843029 -15.47373009 H2O - HT 29.24728012 -11.39416981 -15.23744011 H2O - HT 30.22579956 -12.06964016 -16.35679054 H2O - OT 8.713718414 0.8687964082E-01 -7.380696774 H2O - HT 8.545354843 0.1939367056 -6.400803089 H2O - HT 9.521480560 -0.4860566854 -7.519497871 H2O - OT 6.800642014 -6.140873909 -1.690623999 H2O - HT 7.439037800 -5.578423023 -1.165174007 H2O - HT 6.809965134 -5.850266933 -2.647420883 H2O - OT 19.77749062 -22.52178955 -10.86262035 H2O - HT 19.25935936 -23.30351067 -10.51556015 H2O - HT 19.39817047 -21.67668915 -10.48587990 H2O - OT -12.28242970 -2.291542053 -13.74619961 H2O - HT -12.96510029 -3.021621943 -13.77696991 H2O - HT -11.42792988 -2.616908073 -14.15112019 H2O - OT -30.73204994 20.38603973 -18.07662964 H2O - HT -30.82373047 21.22440910 -18.61396027 H2O - HT -30.80281067 20.60449028 -17.10334969 H2O - OT 5.050716877 -18.72834969 -14.19458961 H2O - HT 5.305778027 -18.85065079 -13.23542976 H2O - HT 5.291882992 -19.55001068 -14.71103001 H2O - OT 1.037127972 16.80878067 -9.246628761 H2O - HT 1.381523967 17.67382050 -9.611471176 H2O - HT 0.9733512998 16.13739967 -9.984992027 H2O - OT 0.5208331943 18.29265976 -12.79253006 H2O - HT -0.1202256978 19.04486084 -12.94497967 H2O - HT 0.6869262457E-01 17.42354012 -12.99300957 H2O - OT 24.01456070 -5.627747059 -17.04883003 H2O - HT 23.01757050 -5.550413132 -17.04351997 H2O - HT 24.39027977 -5.044981003 -17.76939964 H2O - OT 14.75687981 -19.42450905 -6.655436993 H2O - HT 14.17490959 -20.17218971 -6.335628033 H2O - HT 15.00580978 -18.84159088 -5.881974220 H2O - OT -0.3420779109 4.180780888 -5.105259895 H2O - HT 0.5460398793 4.251148224 -4.651062012 H2O - HT -0.4033901095 3.304733992 -5.583570957 H2O - OT 9.639447212 -0.7285053134 7.886022091 H2O - HT 10.60674000 -0.8555225730 8.105611801 H2O - HT 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HT 9.003123283 4.510461807 6.209344864 H2O - HT 9.374275208 3.727719069 4.825058937 H2O - OT 29.65522003 26.97977066 2.670500040 H2O - HT 28.88824081 27.34376907 3.198940992 H2O - HT 30.05005074 26.19717979 3.151813030 H2O - OT 0.1131960973 34.16172028 1.787629008 H2O - HT 0.6235178709 35.00149155 1.602262974 H2O - HT -0.5274313316E-01 33.67615128 0.9293224812 H2O - OT -6.651230812 1.436910987 6.127419949 H2O - HT -6.045128822 1.529595017 6.917387962 H2O - HT -7.602880955 1.498417020 6.428382874 H2O - OT 5.987674236 13.72896004 32.10506058 H2O - HT 5.357507229 13.52449036 31.35601044 H2O - HT 6.827344894 14.12658978 31.73513985 H2O - OT 11.56299019 14.07925034 12.73577023 H2O - HT 12.53516006 14.11800003 12.96683979 H2O - HT 11.02906990 13.92006016 13.56618023 H2O - OT 10.63366032 25.30373001 4.431011200 H2O - HT 10.85542965 25.01966095 3.498207092 H2O - HT 9.769508362 24.88516998 4.710387230 H2O - OT 5.183364868 7.276007175 8.092575073 H2O - HT 4.724007130 6.571290016 7.551867008 H2O - HT 5.597291946 6.858539104 8.901515961 H2O - OT 1.495365977 30.69918060 2.637151957 H2O - HT 0.6036800146 31.14315987 2.548953056 H2O - HT 2.102159023 31.02282906 1.911167979 H2O - OT -9.760225296 14.24536991 -2.563339949 H2O - HT -9.326670647 14.11789036 -3.455404043 H2O - HT -10.57600021 14.81429958 -2.667444944 H2O - OT -5.104294777 -12.18340969 8.972017288 H2O - HT -4.690073967 -11.50897026 9.583204269 H2O - HT -5.144412994 -13.07021999 9.432396889 H2O - OT -15.72636032 6.257998943 17.08847046 H2O - HT -15.53285027 6.255682945 16.10737038 H2O - HT -16.68544960 6.498091221 17.23850060 H2O - OT 12.63177013 14.49081993 16.04863930 H2O - HT 11.80195045 14.04948997 15.70715046 H2O - HT 13.01161957 13.95077991 16.79968071 H2O - OT 1.930953026 -3.507987976 -5.870304108 H2O - HT 1.992872953 -3.947582960 -4.974244118 H2O - HT 2.485348940 -4.015739918 -6.529722214 H2O - OT 6.098527908 5.022674084 -11.29561043 H2O - HT 6.940122128 4.545108795 -11.54790020 H2O - HT 5.427912235 4.361351967 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8.675968170 H2O + OT -1.341037989 -14.22665024 3.742785931 H2O + HT -0.7659856081 -14.52869987 2.982470989 H2O + HT -2.280342102 -14.53555965 3.593508005 H2O + OT -4.446033955 7.707541943 3.822777033 H2O + HT -3.706986904 7.542137146 4.475809097 H2O + HT -5.315813065 7.769386768 4.312327862 H2O + OT -8.650075912 -29.96962929 11.73313999 H2O + HT -9.244958878 -30.69511986 12.07923031 H2O + HT -8.165401459 -30.29491997 10.92117977 H2O + OT -16.45782089 -8.498824120 22.64640045 H2O + HT -15.59152985 -8.061356544 22.88756943 H2O + HT -17.19988060 -8.079812050 23.16963005 H2O + OT 0.3318994045 2.548650980 12.04380035 H2O + HT 1.216555953 2.082523108 12.05420971 H2O + HT -0.1053998992 2.453814983 12.93809986 H2O + OT 20.15909004 4.501088142 2.206799984 H2O + HT 20.74082947 4.085402012 1.507665992 H2O + HT 19.91159058 5.428470135 1.926257014 H2O + OT 2.606527090 6.892365932 -2.944278002 H2O + HT 2.476176023 5.902462006 -2.999948025 H2O + HT 2.123095036 7.335233212 -3.699368954 H2O + OT -11.76622009 -8.973947525 22.32862091 H2O + HT -11.73320961 -8.012498856 22.60161018 H2O + HT -12.06742954 -9.040221214 21.37737083 H2O + OT 3.029043913 -5.994410038 12.44830990 H2O + HT 3.587322950 -6.817318916 12.34274960 H2O + HT 2.060745001 -6.242346764 12.41792965 H2O + OT -9.466551781 1.982751012 6.864724159 H2O + HT -9.605143547 2.554214001 6.055882931 H2O + HT -9.891785622 2.418842077 7.657820225 H2O + OT -17.73555946 -11.00895977 15.47338963 H2O + HT -17.85259056 -12.00086975 15.52254009 H2O + HT -17.65892982 -10.63611031 16.39810944 H2O + OT -3.098306894 -18.24435043 11.96125031 H2O + HT -3.878745079 -18.85754013 11.83915997 H2O + HT -2.314440012 -18.59658051 11.44989014 H2O + OT -5.287396908 -9.922702789 -4.429718018 H2O + HT -5.337688923 -9.966146469 -3.431929111 H2O + HT -5.624192238 -9.034455299 -4.742104053 H2O + OT -12.00592995 -3.070136070 18.40630913 H2O + HT -12.09337044 -3.804769993 17.73350906 H2O + HT -11.06140995 -3.027025938 18.73192978 H2O + OT -7.604608059 0.8788724244E-01 0.1016326025 H2O + HT -6.686680794 0.2152930247E-02 0.4890072048 H2O + HT -7.984005928 0.9823899269 0.3381100893 H2O + OT -5.179936886 -28.61347008 13.35793018 H2O + HT -4.388251781 -28.11824989 13.71568966 H2O + HT -4.868782997 -29.41395950 12.84568977 H2O + OT -17.41732025 -7.152090073 -4.401010990 H2O + HT -17.08634949 -7.810719013 -3.725239992 H2O + HT -16.64155006 -6.655185223 -4.789937973 H2O + OT -23.43684006 -16.52877045 9.188331604 H2O + HT -24.37431908 -16.18977928 9.109547615 H2O + HT -22.79677010 -15.76986027 9.068510056 H2O + OT -9.790678978 21.13238907 14.61713982 H2O + HT -8.885394096 21.09082031 15.03991032 H2O + HT -9.972072601 20.27646065 14.13290977 H2O + OT 9.289520264 -16.62578964 -1.672747016 H2O + HT 9.584476471 -16.21660995 -2.536214113 H2O + HT 8.645742416 -16.01202011 -1.215756059 H2O + OT -7.455907822 -8.675015450 41.01153946 H2O + HT -7.548787117 -9.634472847 41.27764893 H2O + HT -7.851895809 -8.092398643 41.72129059 H2O + OT 4.073887825 -9.252038956 -6.539175034 H2O + HT 3.783894062 -8.554843903 -5.883566856 H2O + HT 3.296663046 -9.838115692 -6.768161774 H2O + OT -4.255595207 -11.65095997 6.129168987 H2O + HT -4.332405090 -11.77070999 7.118996143 H2O + HT -4.755360126 -12.38232994 5.665130138 H2O + OT 5.283371925 -20.69827080 8.993584633 H2O + HT 5.656063080 -21.62335014 8.920702934 H2O + HT 4.987177849 -20.38614082 8.090896606 H2O + OT -16.84767914 -22.53594017 -1.047989964 H2O + HT -16.16894913 -23.25634003 -0.9053251743 H2O + HT -17.28525925 -22.31298065 -0.1768933982 H2O + OT -0.2483122051 13.49365997 2.279438972 H2O + HT -0.8330844045 13.54461002 3.089035034 H2O + HT 0.4166569114 14.24022007 2.301023006 H2O + OT -32.97570038 -3.903575897 1.187489986 H2O + HT -33.33245850 -2.997931957 1.416687012 H2O + HT -31.99444962 -3.839135885 1.005849004 H2O + OT -19.35280991 -10.56021976 3.825401068 H2O + HT -19.92703056 -11.06311035 4.471440792 H2O + HT -19.39174080 -11.00341034 2.929821968 H2O + OT -7.391739845 -9.122700691 24.37133026 H2O + HT -7.682476044 -8.245657921 23.98888016 H2O + HT -6.947940826 -8.970562935 25.25444984 H2O + OT 7.574080944 -16.46928978 -14.21261024 H2O + HT 7.289536953 -16.50806046 -13.25473022 H2O + HT 7.580982208 -17.39287949 -14.59593964 H2O + OT -14.88735962 -13.29189014 17.93992043 H2O + HT -14.59539032 -12.36227989 17.71499062 H2O + HT -15.86223984 -13.29039955 18.16263008 H2O + OT -6.593594074 2.813072920 -21.71685028 H2O + HT -6.172719002 2.339792013 -20.94298935 H2O + HT -5.941662788 3.465617895 -22.10308075 H2O + OT 0.7304003239 -0.9586957097 3.005903959 H2O + HT 1.431190968 -1.672057986 3.003241062 H2O + HT 0.8168678880 -0.4095689952 3.837157965 H2O + OT 0.3309608102 -5.062605858 2.977425098 H2O + HT 0.4021441042 -5.865777969 2.385946035 H2O + HT -0.5883070230 -4.675695896 2.904983997 H2O + OT -12.41658974 2.218621969 12.70011997 H2O + HT -12.93233013 3.063766956 12.84062004 H2O + HT -11.44546032 2.389075041 12.86703014 H2O + OT -8.142137527 13.67537022 -4.755795956 H2O + HT -8.164644241 12.84123993 -5.306907177 H2O + HT -7.220478058 14.06289005 -4.775095940 H2O &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/Pimd/regtest-2/w512_pint_nose.inp b/tests/Pimd/regtest-2/w512_pint_nose.inp index 161e1c211c..0205f63c42 100644 --- a/tests/Pimd/regtest-2/w512_pint_nose.inp +++ b/tests/Pimd/regtest-2/w512_pint_nose.inp @@ -1,30 +1,31 @@ &GLOBAL + PRINT_LEVEL low PROJECT w512_pint_nose - RUN_TYPE PINT - PRINT_LEVEL low + RUN_TYPE PINT &END GLOBAL + &MOTION &PINT - P 2 - PROC_PER_REPLICA 1 - NUM_STEPS 2 - DT 0.5 - NRESPA 1 - TEMP 300.0 - T_TOL 0.0 - TRANSFORMATION NORMAL + DT 0.5 + NRESPA 1 + NUM_STEPS 2 + P 2 + PROC_PER_REPLICA 1 + TEMP 300.0 + TRANSFORMATION NORMAL + T_TOL 0.0 + &INIT + CENTROID_SPEED F + RANDOMIZE_POS F + &END INIT &NORMALMODE - MODEFACTOR 1.0 - Q_BEAD -1.0 - Q_CENTROID -1.0 + MODEFACTOR 1.0 + Q_BEAD -1.0 + Q_CENTROID -1.0 &END NORMALMODE &NOSE NNOS 3 &END NOSE - &INIT - RANDOMIZE_POS F - CENTROID_SPEED F - &END INIT &PRINT &CENTROID_GYR off &END CENTROID_GYR @@ -43,25 +44,26 @@ &END TRAJECTORY &END PRINT &END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - PARM_FILE_NAME ../../Fist/sample_pot/water.pot - PARMTYPE CHM + PARMTYPE CHM + PARM_FILE_NAME ../../Fist/sample_pot/water.pot &CHARGE - ATOM OT + ATOM OT CHARGE -0.8476 &END CHARGE &CHARGE - ATOM HT - CHARGE 0.4238 + ATOM HT + CHARGE 0.4238 &END CHARGE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 25 O_SPLINE 4 &END EWALD @@ -72,1542 +74,1542 @@ ABC 24.955 24.955 24.955 &END CELL &COORD - OT 23.01943016 6.956552982 0.7100297213 H2O - HT 23.15760040 6.330345154 1.477344990 H2O - HT 23.90505028 7.198622227 0.3136827052 H2O - OT 9.589521408 10.16077042 -12.84624004 H2O - HT 9.477633476 10.80780983 -13.60044003 H2O - HT 8.703010559 9.758222580 -12.61808968 H2O - OT 19.91085052 10.05173016 10.04360008 H2O - HT 19.08727074 9.502388954 9.902438164 H2O - HT 20.04702950 10.20279026 11.02270031 H2O - OT 0.4929814935 -12.53680038 -28.77729034 H2O - HT -0.4542287886 -12.22037029 -28.72562981 H2O - HT 1.065386057 -11.81367970 -29.16387939 H2O - OT 23.21482086 -3.752116919 -4.529891014 H2O - HT 23.40405083 -4.382442951 -3.776974916 H2O - HT 22.94404030 -2.863209963 -4.160398960 H2O - OT 18.49070930 9.145219803 -9.995485306 H2O - HT 17.96310043 8.550429344 -10.60200024 H2O - HT 18.91719055 8.595173836 -9.277460098 H2O - OT 1.786808014 -8.063473701 -25.96751022 H2O - HT 1.498942018 -8.974038124 -26.26416969 H2O - HT 2.660916090 -7.834216118 -26.39574051 H2O - OT -14.36754990 11.08135986 -10.33551979 H2O - HT -14.60709953 10.25162983 -9.831377983 H2O - HT -14.43509007 10.90585041 -11.31768036 H2O - OT 21.81727028 2.667145014 -12.56472969 H2O - HT 20.95495987 2.560233116 -12.06976032 H2O - HT 21.65984917 2.528225899 -13.54244041 H2O - OT -4.743816853 15.96103001 -19.28125954 H2O - HT -3.832268953 16.34917068 -19.41700935 H2O - HT -4.662685871 15.06260014 -18.84970093 H2O - OT 10.62683010 -4.151320934 -14.07406998 H2O - HT 11.09916973 -4.405087948 -14.91816044 H2O - HT 9.670468330 -4.438481808 -14.12798977 H2O - OT 11.28477001 12.44830036 -14.50761986 H2O - HT 10.99971008 13.00667000 -15.28670025 H2O - HT 10.96148968 12.86898994 -13.65997028 H2O - OT 20.14882088 3.705355883 -7.554896832 H2O - HT 19.52009964 4.023981094 -6.845540047 H2O - HT 20.03647995 2.719810963 -7.681705952 H2O - OT 16.49921036 -7.950375080 -4.254951954 H2O - HT 16.37591934 -8.942738533 -4.251413822 H2O - HT 16.44557953 -7.604462147 -3.318219900 H2O - OT 12.95514011 29.12132072 6.649687767 H2O - HT 12.78155041 28.19088936 6.326955795 H2O - HT 13.10894966 29.72281075 5.865752220 H2O - OT 1.067891002 -3.436697960 -18.18861961 H2O - HT 1.004583955 -2.798731089 -17.42115974 H2O - HT 1.989703059 -3.822506905 -18.22621918 H2O - OT -20.00842094 8.970346451 -7.370996952 H2O - HT -19.94664955 8.336950302 -6.599637985 H2O - HT -19.18594933 8.890903473 -7.934237003 H2O - OT -12.28987980 11.14132977 8.448437691 H2O - HT -11.38689995 11.47401047 8.176486015 H2O - HT -12.55249023 11.56198978 9.316818237 H2O - OT 14.02460003 -1.450953960 -20.15884972 H2O - HT 14.85875988 -1.999397039 -20.21701050 H2O - HT 13.81952000 -1.059921980 -21.05608940 H2O - OT 34.05715942 -1.832883954 4.969141006 H2O - HT 34.51747894 -2.720427990 4.988432884 H2O - HT 33.62937927 -1.659888029 5.856311798 H2O - OT -8.083212852 -6.761936188 -1.943156004 H2O - HT -7.103425980 -6.593061924 -2.050381899 H2O - HT -8.495650291 -6.013330936 -1.424033999 H2O - OT -2.714569092 16.86726952 -3.405366898 H2O - HT -2.282223940 17.74220085 -3.187242985 H2O - HT -2.624260902 16.24732971 -2.625931978 H2O - OT -5.862067223 16.79718971 -13.17943954 H2O - HT -6.588342190 16.76280022 -12.49289989 H2O - HT -5.302652836 17.61292076 -13.03232956 H2O - OT 22.81904030 -3.873013020 -21.96557045 H2O - HT 21.90323067 -4.091560841 -21.62862015 H2O - HT 22.77063942 -3.078811884 -22.57130051 H2O - OT -2.327994108 -1.301776052 -2.545481920 H2O - HT -2.645262957 -0.4153816104 -2.882596016 H2O - HT -3.116303921 -1.874274969 -2.320065022 H2O - OT 7.625741005 -13.26552010 -3.216892958 H2O - HT 7.981367111 -13.33845043 -2.285115004 H2O - HT 7.627744198 -14.16872025 -3.646102905 H2O - OT 6.704842091 0.8662474751 -2.767841101 H2O - HT 7.006854057 1.383609056 -1.967136979 H2O - HT 7.425380230 0.8744143248 -3.461208105 H2O - OT -9.747976303 30.39221001 2.626265049 H2O - HT -9.708732605 30.14851952 1.657207012 H2O - HT -9.430654526 31.33287048 2.746551037 H2O - OT 23.14838028 -7.088436127 0.2011833042 H2O - HT 23.11586952 -7.962924004 -0.2827737927 H2O - HT 23.92457008 -7.085030079 0.8316708803 H2O - OT 7.042941093 29.02112007 -7.583498001 H2O - HT 7.100254059 29.57012939 -6.749650002 H2O - HT 7.961727142 28.74197960 -7.862626076 H2O - OT -17.92818069 2.217725039 9.014286995 H2O - HT -17.18857956 2.570468903 9.587494850 H2O - HT -17.54627037 1.849336982 8.166679382 H2O - OT -0.2484257966 1.168256044 1.252035022 H2O - HT -0.1345504969 1.228909016 0.2603928149 H2O - HT 0.1824862063 0.3300974965 1.586406946 H2O - OT 2.552109003 -23.78445053 -4.532856941 H2O - HT 2.451271057 -23.22710991 -3.708718061 H2O - HT 3.048186064 -24.62343979 -4.309250832 H2O - OT -4.067944050 3.751606941 4.660083771 H2O - HT -4.488111973 3.999145031 3.787051916 H2O - HT -3.140305042 3.414267063 4.499808788 H2O - OT 0.9738904238E-01 -12.26377010 17.58275032 H2O - HT -0.7678794265 -12.05140972 18.03685951 H2O - HT 0.5993878841E-01 -13.19139957 17.21113968 H2O - OT -7.962307930 16.86529922 -11.49160004 H2O - HT -7.494702816 16.94314003 -10.61110020 H2O - HT -8.790508270 17.42560959 -11.47988987 H2O - OT -12.64107990 28.39282990 -23.16834068 H2O - HT -11.96745968 28.24979019 -22.44323921 H2O - HT -13.55723000 28.43133926 -22.76936913 H2O - OT -1.971706033 -2.675050020 -16.88409042 H2O - HT -1.028789997 -2.741940022 -16.55784035 H2O - HT -2.005573988 -2.908593893 -17.85584068 H2O - OT 10.22015953 13.68307018 -9.852499962 H2O - HT 9.229804993 13.67881012 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15.92739010 -11.57773018 H2O - OT 2.060359001 -20.64793015 -3.524760962 H2O - HT 2.725826979 -20.78793907 -4.257937908 H2O - HT 2.067537069 -21.43862915 -2.912595987 H2O - OT 7.059126854 -2.542423964 -3.650281906 H2O - HT 6.820835114 -2.434155941 -2.685142040 H2O - HT 7.975169182 -2.174834013 -3.810731888 H2O - OT 26.44555092 -0.6621729136 -11.16547012 H2O - HT 27.14689064 -1.051257014 -10.56820011 H2O - HT 26.85243034 0.5018153414E-01 -11.73731041 H2O - OT 4.665555954 -25.74356079 -2.342309952 H2O - HT 4.234984875 -26.02776909 -3.198952913 H2O - HT 5.363750935 -25.05352974 -2.533041000 H2O - OT 6.809244156 18.33374977 -9.438985825 H2O - HT 6.021008968 18.33152962 -8.823615074 H2O - HT 7.647859097 18.21702003 -8.906915665 H2O - OT 31.57731056 22.00226974 3.799809933 H2O - HT 30.80891037 22.07196045 4.435973167 H2O - HT 32.36125946 22.50215912 4.167953968 H2O - OT 9.515087128 -6.300254822 -8.272727013 H2O - HT 9.427951813 -5.304982185 -8.229849815 H2O - HT 10.08738041 -6.551448822 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OT 12.11184025 10.18871975 5.222652912 H2O - HT 11.86940002 9.218866348 5.247488976 H2O - HT 11.59080029 10.68052959 5.920252800 H2O - OT 11.94447041 12.85009956 -3.443113089 H2O - HT 11.65863037 13.18286991 -2.544467926 H2O - HT 12.04782963 13.62409973 -4.067794800 H2O - OT 6.633740902 14.49808979 18.11285973 H2O - HT 5.831823826 15.09543037 18.12358093 H2O - HT 6.926794052 14.31661987 19.05158043 H2O - OT 1.723693967 -10.00166988 13.70681953 H2O - HT 1.638193011 -9.869600296 12.71926975 H2O - HT 1.411790013 -10.92053986 13.94847965 H2O - OT 13.38199043 17.37104034 19.16879082 H2O - HT 13.63871002 16.40456009 19.17124939 H2O - HT 12.38543987 17.45117950 19.14727020 H2O - OT -12.72399044 24.32468987 9.044587135 H2O - HT -11.90499020 24.48331070 8.493148804 H2O - HT -12.49505043 23.73583984 9.819728851 H2O - OT 14.38873005 18.33105087 13.04790020 H2O - HT 13.82474995 18.25789070 12.22535992 H2O - HT 13.85418034 18.04943085 13.84473038 H2O - OT 9.522809029 -10.35239983 2.189079046 H2O - HT 10.40983963 -10.64336014 2.547569036 H2O - HT 9.176624298 -9.589449883 2.735032082 H2O - OT 1.729853034 0.6931253076 17.81077957 H2O - HT 1.798045039 1.051630020 18.74180984 H2O - HT 2.632323980 0.3922975957 17.50247955 H2O - OT 15.71395016 4.667239189 -9.012239456 H2O - HT 15.73859024 5.153831005 -8.138957024 H2O - HT 14.81604958 4.243837833 -9.132699013 H2O - OT 3.774633884 -11.96055031 30.31855965 H2O - HT 3.826667070 -12.89284992 29.96062088 H2O - HT 2.830265045 -11.75395966 30.57445908 H2O - OT 7.442639828 -2.313460112 8.824195862 H2O - HT 7.567070007 -1.823642015 9.687095642 H2O - HT 6.491117001 -2.230516911 8.528015137 H2O - OT 14.78199005 10.55325031 19.23600006 H2O - HT 13.81035995 10.39535999 19.41206932 H2O - HT 15.19647026 9.716041565 18.87921906 H2O - OT 11.38230991 -13.30770016 0.7211689651E-01 H2O - HT 11.82032967 -12.41485977 -0.3263808414E-01 H2O - HT 12.03759956 -14.02890015 -0.1525589973 H2O - OT 3.355201006 2.236012936 6.493289948 H2O - HT 3.111438036 2.647516966 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-16.87167931 -16.28871918 16.21957970 H2O + HT -17.86405945 -17.02626991 15.15287018 H2O + OT -10.87600040 -11.55630970 2.236857891 H2O + HT -10.28052998 -11.25304031 1.492923975 H2O + HT -10.72052002 -12.52828979 2.413149118 H2O + OT -10.11701965 -14.94655991 6.203228951 H2O + HT -11.03160954 -15.06116962 5.815412998 H2O + HT -10.03034973 -14.02705002 6.586638927 H2O + OT 13.88401985 -17.73885918 -11.42556953 H2O + HT 14.01154041 -17.68207932 -10.43535995 H2O + HT 13.44235992 -16.90365028 -11.75323009 H2O + OT -9.035404205 7.847383976 10.36077023 H2O + HT -9.962406158 7.966548920 10.00514984 H2O + HT -9.065322876 7.286644936 11.18822956 H2O + OT -9.175767899 8.345596313 3.168581963 H2O + HT -8.434807777 8.753090858 2.634797096 H2O + HT -8.879037857 8.229682922 4.116483212 H2O + OT 5.880189896 -24.64446068 4.584236145 H2O + HT 5.395855904 -25.09205055 5.335958958 H2O + HT 6.695583820 -24.18675041 4.938681126 H2O + OT -1.972529054 8.205721855 -3.052871943 H2O + HT -1.918298006 7.959208012 -4.020493031 H2O + HT -2.926238060 8.376496315 -2.805330992 H2O + OT -1.128563046 2.184508085 -10.68426991 H2O + HT -1.927214980 2.077707052 -11.27651024 H2O + HT -0.9221426249 1.311524987 -10.24234962 H2O + OT -23.66023064 -24.64689064 -19.40970993 H2O + HT -22.81332970 -24.12174988 -19.49333000 H2O + HT -23.80320930 -24.89864922 -18.45253944 H2O + OT -17.52700996 -16.07242966 0.9769348800E-01 H2O + HT -18.45712090 -15.79366016 -0.1414542943 H2O + HT -17.56004906 -16.74147034 0.8401911855 H2O + OT -2.085164070 15.05593014 7.440477848 H2O + HT -2.029863119 15.67844963 6.659825802 H2O + HT -2.224210978 14.12152958 7.112516880 H2O + OT -7.866611004 -5.665989876 9.166969299 H2O + HT -7.169528008 -6.373363018 9.049926758 H2O + HT -8.583647728 -5.787796974 8.480660439 H2O + OT 6.644005775 -21.27220917 -3.583436012 H2O + HT 6.607326984 -22.27142906 -3.568614960 H2O + HT 6.562139988 -20.92176056 -2.650439024 H2O + OT 13.65425968 -21.98616028 -2.618315935 H2O + HT 13.65853024 -21.00192070 -2.795083046 H2O + HT 13.92358017 -22.15575981 -1.670317054 H2O + OT 12.45203018 -18.92204094 35.73120880 H2O + HT 12.83996010 -18.01185036 35.58607101 H2O + HT 12.04681969 -19.25156021 34.87844086 H2O + OT -2.297646999 -18.14403915 8.572864532 H2O + HT -1.738088965 -18.95833015 8.727236748 H2O + HT -1.972355008 -17.40040970 9.156976700 H2O + OT -16.70451927 10.64850998 -15.67833042 H2O + HT -16.90851021 11.50522995 -15.20460987 H2O + HT -16.98493004 9.876922607 -15.10733986 H2O + OT 20.42057991 -5.025456905 -4.949291229 H2O + HT 20.55792046 -5.812360764 -5.550888062 H2O + HT 21.16374969 -4.369864941 -5.083058834 H2O + OT -11.65168953 8.390937805 9.562116623 H2O + HT -11.70217991 9.302184105 9.970872879 H2O + HT -12.11505032 8.396953583 8.675968170 H2O + OT -1.341037989 -14.22665024 3.742785931 H2O + HT -0.7659856081 -14.52869987 2.982470989 H2O + HT -2.280342102 -14.53555965 3.593508005 H2O + OT -4.446033955 7.707541943 3.822777033 H2O + HT -3.706986904 7.542137146 4.475809097 H2O + HT -5.315813065 7.769386768 4.312327862 H2O + OT -8.650075912 -29.96962929 11.73313999 H2O + HT -9.244958878 -30.69511986 12.07923031 H2O + HT -8.165401459 -30.29491997 10.92117977 H2O + OT -16.45782089 -8.498824120 22.64640045 H2O + HT -15.59152985 -8.061356544 22.88756943 H2O + HT -17.19988060 -8.079812050 23.16963005 H2O + OT 0.3318994045 2.548650980 12.04380035 H2O + HT 1.216555953 2.082523108 12.05420971 H2O + HT -0.1053998992 2.453814983 12.93809986 H2O + OT 20.15909004 4.501088142 2.206799984 H2O + HT 20.74082947 4.085402012 1.507665992 H2O + HT 19.91159058 5.428470135 1.926257014 H2O + OT 2.606527090 6.892365932 -2.944278002 H2O + HT 2.476176023 5.902462006 -2.999948025 H2O + HT 2.123095036 7.335233212 -3.699368954 H2O + OT -11.76622009 -8.973947525 22.32862091 H2O + HT -11.73320961 -8.012498856 22.60161018 H2O + HT -12.06742954 -9.040221214 21.37737083 H2O + OT 3.029043913 -5.994410038 12.44830990 H2O + HT 3.587322950 -6.817318916 12.34274960 H2O + HT 2.060745001 -6.242346764 12.41792965 H2O + OT -9.466551781 1.982751012 6.864724159 H2O + HT -9.605143547 2.554214001 6.055882931 H2O + HT -9.891785622 2.418842077 7.657820225 H2O + OT -17.73555946 -11.00895977 15.47338963 H2O + HT -17.85259056 -12.00086975 15.52254009 H2O + HT -17.65892982 -10.63611031 16.39810944 H2O + OT -3.098306894 -18.24435043 11.96125031 H2O + HT -3.878745079 -18.85754013 11.83915997 H2O + HT -2.314440012 -18.59658051 11.44989014 H2O + OT -5.287396908 -9.922702789 -4.429718018 H2O + HT -5.337688923 -9.966146469 -3.431929111 H2O + HT -5.624192238 -9.034455299 -4.742104053 H2O + OT -12.00592995 -3.070136070 18.40630913 H2O + HT -12.09337044 -3.804769993 17.73350906 H2O + HT -11.06140995 -3.027025938 18.73192978 H2O + OT -7.604608059 0.8788724244E-01 0.1016326025 H2O + HT -6.686680794 0.2152930247E-02 0.4890072048 H2O + HT -7.984005928 0.9823899269 0.3381100893 H2O + OT -5.179936886 -28.61347008 13.35793018 H2O + HT -4.388251781 -28.11824989 13.71568966 H2O + HT -4.868782997 -29.41395950 12.84568977 H2O + OT -17.41732025 -7.152090073 -4.401010990 H2O + HT -17.08634949 -7.810719013 -3.725239992 H2O + HT -16.64155006 -6.655185223 -4.789937973 H2O + OT -23.43684006 -16.52877045 9.188331604 H2O + HT -24.37431908 -16.18977928 9.109547615 H2O + HT -22.79677010 -15.76986027 9.068510056 H2O + OT -9.790678978 21.13238907 14.61713982 H2O + HT -8.885394096 21.09082031 15.03991032 H2O + HT -9.972072601 20.27646065 14.13290977 H2O + OT 9.289520264 -16.62578964 -1.672747016 H2O + HT 9.584476471 -16.21660995 -2.536214113 H2O + HT 8.645742416 -16.01202011 -1.215756059 H2O + OT -7.455907822 -8.675015450 41.01153946 H2O + HT -7.548787117 -9.634472847 41.27764893 H2O + HT -7.851895809 -8.092398643 41.72129059 H2O + OT 4.073887825 -9.252038956 -6.539175034 H2O + HT 3.783894062 -8.554843903 -5.883566856 H2O + HT 3.296663046 -9.838115692 -6.768161774 H2O + OT -4.255595207 -11.65095997 6.129168987 H2O + HT -4.332405090 -11.77070999 7.118996143 H2O + HT -4.755360126 -12.38232994 5.665130138 H2O + OT 5.283371925 -20.69827080 8.993584633 H2O + HT 5.656063080 -21.62335014 8.920702934 H2O + HT 4.987177849 -20.38614082 8.090896606 H2O + OT -16.84767914 -22.53594017 -1.047989964 H2O + HT -16.16894913 -23.25634003 -0.9053251743 H2O + HT -17.28525925 -22.31298065 -0.1768933982 H2O + OT -0.2483122051 13.49365997 2.279438972 H2O + HT -0.8330844045 13.54461002 3.089035034 H2O + HT 0.4166569114 14.24022007 2.301023006 H2O + OT -32.97570038 -3.903575897 1.187489986 H2O + HT -33.33245850 -2.997931957 1.416687012 H2O + HT -31.99444962 -3.839135885 1.005849004 H2O + OT -19.35280991 -10.56021976 3.825401068 H2O + HT -19.92703056 -11.06311035 4.471440792 H2O + HT -19.39174080 -11.00341034 2.929821968 H2O + OT -7.391739845 -9.122700691 24.37133026 H2O + HT -7.682476044 -8.245657921 23.98888016 H2O + HT -6.947940826 -8.970562935 25.25444984 H2O + OT 7.574080944 -16.46928978 -14.21261024 H2O + HT 7.289536953 -16.50806046 -13.25473022 H2O + HT 7.580982208 -17.39287949 -14.59593964 H2O + OT -14.88735962 -13.29189014 17.93992043 H2O + HT -14.59539032 -12.36227989 17.71499062 H2O + HT -15.86223984 -13.29039955 18.16263008 H2O + OT -6.593594074 2.813072920 -21.71685028 H2O + HT -6.172719002 2.339792013 -20.94298935 H2O + HT -5.941662788 3.465617895 -22.10308075 H2O + OT 0.7304003239 -0.9586957097 3.005903959 H2O + HT 1.431190968 -1.672057986 3.003241062 H2O + HT 0.8168678880 -0.4095689952 3.837157965 H2O + OT 0.3309608102 -5.062605858 2.977425098 H2O + HT 0.4021441042 -5.865777969 2.385946035 H2O + HT -0.5883070230 -4.675695896 2.904983997 H2O + OT -12.41658974 2.218621969 12.70011997 H2O + HT -12.93233013 3.063766956 12.84062004 H2O + HT -11.44546032 2.389075041 12.86703014 H2O + OT -8.142137527 13.67537022 -4.755795956 H2O + HT -8.164644241 12.84123993 -5.306907177 H2O + HT -7.220478058 14.06289005 -4.775095940 H2O &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/Pimd/regtest-2/w512_pint_piglet.inp b/tests/Pimd/regtest-2/w512_pint_piglet.inp index 5330ca5bc3..d59192474b 100644 --- a/tests/Pimd/regtest-2/w512_pint_piglet.inp +++ b/tests/Pimd/regtest-2/w512_pint_piglet.inp @@ -1,32 +1,33 @@ &GLOBAL + PRINT_LEVEL low PROJECT w512_pint_piglet - RUN_TYPE PINT - PRINT_LEVEL low + RUN_TYPE PINT &END GLOBAL + &MOTION &PINT - P 12 - NUM_STEPS 5 - DT 0.25 - NRESPA 2 #produces an intended warning. - TEMP 300.0 - TRANSFORMATION NORMAL - PROPAGATOR RPMD - HARM_INT EXACT + DT 0.25 + HARM_INT EXACT + NRESPA 2 #produces an intended warning. + NUM_STEPS 5 + P 12 + PROPAGATOR RPMD + TEMP 300.0 + TRANSFORMATION NORMAL + &INIT + CENTROID_SPEED F + RANDOMIZE_POS F + THERMOSTAT_SEED 12 + &END INIT &NORMALMODE - MODEFACTOR 1.0 - Q_BEAD -1.0 - Q_CENTROID -1.0 + MODEFACTOR 1.0 + Q_BEAD -1.0 + Q_CENTROID -1.0 &END NORMALMODE &PIGLET - SMATRIX_INIT DIAGONAL - MATRICES_FILE_NAME ./PIGLET_P12_300K + MATRICES_FILE_NAME ./PIGLET_P12_300K + SMATRIX_INIT DIAGONAL &END PIGLET - &INIT - RANDOMIZE_POS F - CENTROID_SPEED F - THERMOSTAT_SEED 12 - &END INIT &PRINT &CENTROID_GYR off &END CENTROID_GYR @@ -45,25 +46,26 @@ &END TRAJECTORY &END PRINT &END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - PARM_FILE_NAME ../../Fist/sample_pot/water.pot - PARMTYPE CHM + PARMTYPE CHM + PARM_FILE_NAME ../../Fist/sample_pot/water.pot &CHARGE - ATOM OT + ATOM OT CHARGE -0.8476 &END CHARGE &CHARGE - ATOM HT - CHARGE 0.4238 + ATOM HT + CHARGE 0.4238 &END CHARGE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 25 O_SPLINE 4 &END EWALD @@ -74,1542 +76,1542 @@ ABC 24.955 24.955 24.955 &END CELL &COORD - OT 23.01943016 6.956552982 0.7100297213 H2O - HT 23.15760040 6.330345154 1.477344990 H2O - HT 23.90505028 7.198622227 0.3136827052 H2O - OT 9.589521408 10.16077042 -12.84624004 H2O - HT 9.477633476 10.80780983 -13.60044003 H2O - HT 8.703010559 9.758222580 -12.61808968 H2O - OT 19.91085052 10.05173016 10.04360008 H2O - HT 19.08727074 9.502388954 9.902438164 H2O - HT 20.04702950 10.20279026 11.02270031 H2O - OT 0.4929814935 -12.53680038 -28.77729034 H2O - HT -0.4542287886 -12.22037029 -28.72562981 H2O - HT 1.065386057 -11.81367970 -29.16387939 H2O - OT 23.21482086 -3.752116919 -4.529891014 H2O - HT 23.40405083 -4.382442951 -3.776974916 H2O - HT 22.94404030 -2.863209963 -4.160398960 H2O - OT 18.49070930 9.145219803 -9.995485306 H2O - HT 17.96310043 8.550429344 -10.60200024 H2O - HT 18.91719055 8.595173836 -9.277460098 H2O - OT 1.786808014 -8.063473701 -25.96751022 H2O - HT 1.498942018 -8.974038124 -26.26416969 H2O - HT 2.660916090 -7.834216118 -26.39574051 H2O - OT -14.36754990 11.08135986 -10.33551979 H2O - HT -14.60709953 10.25162983 -9.831377983 H2O - HT -14.43509007 10.90585041 -11.31768036 H2O - OT 21.81727028 2.667145014 -12.56472969 H2O - HT 20.95495987 2.560233116 -12.06976032 H2O - HT 21.65984917 2.528225899 -13.54244041 H2O - OT -4.743816853 15.96103001 -19.28125954 H2O - HT -3.832268953 16.34917068 -19.41700935 H2O - HT -4.662685871 15.06260014 -18.84970093 H2O - OT 10.62683010 -4.151320934 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OT -1.315845013 10.72589016 13.76529026 H2O - HT -1.626505971 11.40200043 13.09718037 H2O - HT -1.804710031 9.865563393 13.62092018 H2O - OT -8.134409904 -35.81595993 13.48396015 H2O - HT -7.849000931 -35.88867188 12.52830982 H2O - HT -8.048397064 -34.86661911 13.78621960 H2O - OT 18.60850906 -24.73218918 -9.893045425 H2O - HT 18.64219093 -24.61875916 -8.900069237 H2O - HT 17.65533066 -24.74208069 -10.19528008 H2O - OT 0.1564731002 17.98418045 4.838697910 H2O - HT 0.1198854968 18.72273064 4.165493965 H2O - HT 0.7936189175 17.27960014 4.526260853 H2O - OT 11.05231953 -29.41914940 -11.51998043 H2O - HT 10.33323956 -30.08662033 -11.32656956 H2O - HT 10.96531963 -29.09939003 -12.46348000 H2O - OT -5.380375862 -3.444833040 1.359449983 H2O - HT -5.436656952 -2.454241037 1.484187961 H2O - HT -5.083263874 -3.871997118 2.213413954 H2O - OT 23.75779915 7.148254871 -5.625876904 H2O - HT 24.67996025 7.308097839 -5.273642063 H2O - HT 23.79005051 6.447751999 -6.338798046 H2O - OT 29.77753067 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OT 12.11184025 10.18871975 5.222652912 H2O - HT 11.86940002 9.218866348 5.247488976 H2O - HT 11.59080029 10.68052959 5.920252800 H2O - OT 11.94447041 12.85009956 -3.443113089 H2O - HT 11.65863037 13.18286991 -2.544467926 H2O - HT 12.04782963 13.62409973 -4.067794800 H2O - OT 6.633740902 14.49808979 18.11285973 H2O - HT 5.831823826 15.09543037 18.12358093 H2O - HT 6.926794052 14.31661987 19.05158043 H2O - OT 1.723693967 -10.00166988 13.70681953 H2O - HT 1.638193011 -9.869600296 12.71926975 H2O - HT 1.411790013 -10.92053986 13.94847965 H2O - OT 13.38199043 17.37104034 19.16879082 H2O - HT 13.63871002 16.40456009 19.17124939 H2O - HT 12.38543987 17.45117950 19.14727020 H2O - OT -12.72399044 24.32468987 9.044587135 H2O - HT -11.90499020 24.48331070 8.493148804 H2O - HT -12.49505043 23.73583984 9.819728851 H2O - OT 14.38873005 18.33105087 13.04790020 H2O - HT 13.82474995 18.25789070 12.22535992 H2O - HT 13.85418034 18.04943085 13.84473038 H2O - OT 9.522809029 -10.35239983 2.189079046 H2O - HT 10.40983963 -10.64336014 2.547569036 H2O - HT 9.176624298 -9.589449883 2.735032082 H2O - OT 1.729853034 0.6931253076 17.81077957 H2O - HT 1.798045039 1.051630020 18.74180984 H2O - HT 2.632323980 0.3922975957 17.50247955 H2O - OT 15.71395016 4.667239189 -9.012239456 H2O - HT 15.73859024 5.153831005 -8.138957024 H2O - HT 14.81604958 4.243837833 -9.132699013 H2O - OT 3.774633884 -11.96055031 30.31855965 H2O - HT 3.826667070 -12.89284992 29.96062088 H2O - HT 2.830265045 -11.75395966 30.57445908 H2O - OT 7.442639828 -2.313460112 8.824195862 H2O - HT 7.567070007 -1.823642015 9.687095642 H2O - HT 6.491117001 -2.230516911 8.528015137 H2O - OT 14.78199005 10.55325031 19.23600006 H2O - HT 13.81035995 10.39535999 19.41206932 H2O - HT 15.19647026 9.716041565 18.87921906 H2O - OT 11.38230991 -13.30770016 0.7211689651E-01 H2O - HT 11.82032967 -12.41485977 -0.3263808414E-01 H2O - HT 12.03759956 -14.02890015 -0.1525589973 H2O - OT 3.355201006 2.236012936 6.493289948 H2O - HT 3.111438036 2.647516966 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2.060745001 -6.242346764 12.41792965 H2O + OT -9.466551781 1.982751012 6.864724159 H2O + HT -9.605143547 2.554214001 6.055882931 H2O + HT -9.891785622 2.418842077 7.657820225 H2O + OT -17.73555946 -11.00895977 15.47338963 H2O + HT -17.85259056 -12.00086975 15.52254009 H2O + HT -17.65892982 -10.63611031 16.39810944 H2O + OT -3.098306894 -18.24435043 11.96125031 H2O + HT -3.878745079 -18.85754013 11.83915997 H2O + HT -2.314440012 -18.59658051 11.44989014 H2O + OT -5.287396908 -9.922702789 -4.429718018 H2O + HT -5.337688923 -9.966146469 -3.431929111 H2O + HT -5.624192238 -9.034455299 -4.742104053 H2O + OT -12.00592995 -3.070136070 18.40630913 H2O + HT -12.09337044 -3.804769993 17.73350906 H2O + HT -11.06140995 -3.027025938 18.73192978 H2O + OT -7.604608059 0.8788724244E-01 0.1016326025 H2O + HT -6.686680794 0.2152930247E-02 0.4890072048 H2O + HT -7.984005928 0.9823899269 0.3381100893 H2O + OT -5.179936886 -28.61347008 13.35793018 H2O + HT -4.388251781 -28.11824989 13.71568966 H2O + HT -4.868782997 -29.41395950 12.84568977 H2O + OT -17.41732025 -7.152090073 -4.401010990 H2O + HT -17.08634949 -7.810719013 -3.725239992 H2O + HT -16.64155006 -6.655185223 -4.789937973 H2O + OT -23.43684006 -16.52877045 9.188331604 H2O + HT -24.37431908 -16.18977928 9.109547615 H2O + HT -22.79677010 -15.76986027 9.068510056 H2O + OT -9.790678978 21.13238907 14.61713982 H2O + HT -8.885394096 21.09082031 15.03991032 H2O + HT -9.972072601 20.27646065 14.13290977 H2O + OT 9.289520264 -16.62578964 -1.672747016 H2O + HT 9.584476471 -16.21660995 -2.536214113 H2O + HT 8.645742416 -16.01202011 -1.215756059 H2O + OT -7.455907822 -8.675015450 41.01153946 H2O + HT -7.548787117 -9.634472847 41.27764893 H2O + HT -7.851895809 -8.092398643 41.72129059 H2O + OT 4.073887825 -9.252038956 -6.539175034 H2O + HT 3.783894062 -8.554843903 -5.883566856 H2O + HT 3.296663046 -9.838115692 -6.768161774 H2O + OT -4.255595207 -11.65095997 6.129168987 H2O + HT -4.332405090 -11.77070999 7.118996143 H2O + HT -4.755360126 -12.38232994 5.665130138 H2O + OT 5.283371925 -20.69827080 8.993584633 H2O + HT 5.656063080 -21.62335014 8.920702934 H2O + HT 4.987177849 -20.38614082 8.090896606 H2O + OT -16.84767914 -22.53594017 -1.047989964 H2O + HT -16.16894913 -23.25634003 -0.9053251743 H2O + HT -17.28525925 -22.31298065 -0.1768933982 H2O + OT -0.2483122051 13.49365997 2.279438972 H2O + HT -0.8330844045 13.54461002 3.089035034 H2O + HT 0.4166569114 14.24022007 2.301023006 H2O + OT -32.97570038 -3.903575897 1.187489986 H2O + HT -33.33245850 -2.997931957 1.416687012 H2O + HT -31.99444962 -3.839135885 1.005849004 H2O + OT -19.35280991 -10.56021976 3.825401068 H2O + HT -19.92703056 -11.06311035 4.471440792 H2O + HT -19.39174080 -11.00341034 2.929821968 H2O + OT -7.391739845 -9.122700691 24.37133026 H2O + HT -7.682476044 -8.245657921 23.98888016 H2O + HT -6.947940826 -8.970562935 25.25444984 H2O + OT 7.574080944 -16.46928978 -14.21261024 H2O + HT 7.289536953 -16.50806046 -13.25473022 H2O + HT 7.580982208 -17.39287949 -14.59593964 H2O + OT -14.88735962 -13.29189014 17.93992043 H2O + HT -14.59539032 -12.36227989 17.71499062 H2O + HT -15.86223984 -13.29039955 18.16263008 H2O + OT -6.593594074 2.813072920 -21.71685028 H2O + HT -6.172719002 2.339792013 -20.94298935 H2O + HT -5.941662788 3.465617895 -22.10308075 H2O + OT 0.7304003239 -0.9586957097 3.005903959 H2O + HT 1.431190968 -1.672057986 3.003241062 H2O + HT 0.8168678880 -0.4095689952 3.837157965 H2O + OT 0.3309608102 -5.062605858 2.977425098 H2O + HT 0.4021441042 -5.865777969 2.385946035 H2O + HT -0.5883070230 -4.675695896 2.904983997 H2O + OT -12.41658974 2.218621969 12.70011997 H2O + HT -12.93233013 3.063766956 12.84062004 H2O + HT -11.44546032 2.389075041 12.86703014 H2O + OT -8.142137527 13.67537022 -4.755795956 H2O + HT -8.164644241 12.84123993 -5.306907177 H2O + HT -7.220478058 14.06289005 -4.775095940 H2O &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/Pimd/regtest-2/w512_pint_pile.inp b/tests/Pimd/regtest-2/w512_pint_pile.inp index b3fc4c4436..58ca900902 100644 --- a/tests/Pimd/regtest-2/w512_pint_pile.inp +++ b/tests/Pimd/regtest-2/w512_pint_pile.inp @@ -1,33 +1,34 @@ &GLOBAL + PRINT_LEVEL low PROJECT w512_pint_pile - RUN_TYPE PINT - PRINT_LEVEL low + RUN_TYPE PINT &END GLOBAL + &MOTION &PINT - P 4 - PROC_PER_REPLICA 1 - NUM_STEPS 5 - DT 0.25 - NRESPA 10 #produces an intended warning. - TEMP 300.0 - TRANSFORMATION NORMAL - PROPAGATOR RPMD - HARM_INT EXACT + DT 0.25 + HARM_INT EXACT + NRESPA 10 #produces an intended warning. + NUM_STEPS 5 + P 4 + PROC_PER_REPLICA 1 + PROPAGATOR RPMD + TEMP 300.0 + TRANSFORMATION NORMAL + &INIT + CENTROID_SPEED F + RANDOMIZE_POS F + THERMOSTAT_SEED 12 + &END INIT &NORMALMODE - MODEFACTOR 1.0 - Q_BEAD -1.0 - Q_CENTROID -1.0 + MODEFACTOR 1.0 + Q_BEAD -1.0 + Q_CENTROID -1.0 &END NORMALMODE &PILE - TAU 1000 - LAMBDA 0.5 + LAMBDA 0.5 + TAU 1000 &END PILE - &INIT - RANDOMIZE_POS F - CENTROID_SPEED F - THERMOSTAT_SEED 12 - &END INIT &PRINT &CENTROID_GYR off &END CENTROID_GYR @@ -46,25 +47,26 @@ &END TRAJECTORY &END PRINT &END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - PARM_FILE_NAME ../../Fist/sample_pot/water.pot - PARMTYPE CHM + PARMTYPE CHM + PARM_FILE_NAME ../../Fist/sample_pot/water.pot &CHARGE - ATOM OT + ATOM OT CHARGE -0.8476 &END CHARGE &CHARGE - ATOM HT - CHARGE 0.4238 + ATOM HT + CHARGE 0.4238 &END CHARGE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 25 O_SPLINE 4 &END EWALD @@ -75,1542 +77,1542 @@ ABC 24.955 24.955 24.955 &END CELL &COORD - OT 23.01943016 6.956552982 0.7100297213 H2O - HT 23.15760040 6.330345154 1.477344990 H2O - HT 23.90505028 7.198622227 0.3136827052 H2O - OT 9.589521408 10.16077042 -12.84624004 H2O - HT 9.477633476 10.80780983 -13.60044003 H2O - HT 8.703010559 9.758222580 -12.61808968 H2O - OT 19.91085052 10.05173016 10.04360008 H2O - HT 19.08727074 9.502388954 9.902438164 H2O - HT 20.04702950 10.20279026 11.02270031 H2O - OT 0.4929814935 -12.53680038 -28.77729034 H2O - HT -0.4542287886 -12.22037029 -28.72562981 H2O - HT 1.065386057 -11.81367970 -29.16387939 H2O - OT 23.21482086 -3.752116919 -4.529891014 H2O - HT 23.40405083 -4.382442951 -3.776974916 H2O - HT 22.94404030 -2.863209963 -4.160398960 H2O - OT 18.49070930 9.145219803 -9.995485306 H2O - HT 17.96310043 8.550429344 -10.60200024 H2O - HT 18.91719055 8.595173836 -9.277460098 H2O - OT 1.786808014 -8.063473701 -25.96751022 H2O - HT 1.498942018 -8.974038124 -26.26416969 H2O - HT 2.660916090 -7.834216118 -26.39574051 H2O - OT -14.36754990 11.08135986 -10.33551979 H2O - HT -14.60709953 10.25162983 -9.831377983 H2O - HT -14.43509007 10.90585041 -11.31768036 H2O - OT 21.81727028 2.667145014 -12.56472969 H2O - HT 20.95495987 2.560233116 -12.06976032 H2O - HT 21.65984917 2.528225899 -13.54244041 H2O - OT -4.743816853 15.96103001 -19.28125954 H2O - HT -3.832268953 16.34917068 -19.41700935 H2O - HT -4.662685871 15.06260014 -18.84970093 H2O - OT 10.62683010 -4.151320934 -14.07406998 H2O - HT 11.09916973 -4.405087948 -14.91816044 H2O - HT 9.670468330 -4.438481808 -14.12798977 H2O - OT 11.28477001 12.44830036 -14.50761986 H2O - HT 10.99971008 13.00667000 -15.28670025 H2O - HT 10.96148968 12.86898994 -13.65997028 H2O - OT 20.14882088 3.705355883 -7.554896832 H2O - HT 19.52009964 4.023981094 -6.845540047 H2O - HT 20.03647995 2.719810963 -7.681705952 H2O - OT 16.49921036 -7.950375080 -4.254951954 H2O - HT 16.37591934 -8.942738533 -4.251413822 H2O - HT 16.44557953 -7.604462147 -3.318219900 H2O - OT 12.95514011 29.12132072 6.649687767 H2O - HT 12.78155041 28.19088936 6.326955795 H2O - HT 13.10894966 29.72281075 5.865752220 H2O - OT 1.067891002 -3.436697960 -18.18861961 H2O - HT 1.004583955 -2.798731089 -17.42115974 H2O - HT 1.989703059 -3.822506905 -18.22621918 H2O - OT -20.00842094 8.970346451 -7.370996952 H2O - HT -19.94664955 8.336950302 -6.599637985 H2O - HT -19.18594933 8.890903473 -7.934237003 H2O - OT -12.28987980 11.14132977 8.448437691 H2O - HT -11.38689995 11.47401047 8.176486015 H2O - HT -12.55249023 11.56198978 9.316818237 H2O - OT 14.02460003 -1.450953960 -20.15884972 H2O - HT 14.85875988 -1.999397039 -20.21701050 H2O - HT 13.81952000 -1.059921980 -21.05608940 H2O - OT 34.05715942 -1.832883954 4.969141006 H2O - HT 34.51747894 -2.720427990 4.988432884 H2O - HT 33.62937927 -1.659888029 5.856311798 H2O - OT -8.083212852 -6.761936188 -1.943156004 H2O - HT -7.103425980 -6.593061924 -2.050381899 H2O - HT -8.495650291 -6.013330936 -1.424033999 H2O - OT -2.714569092 16.86726952 -3.405366898 H2O - HT -2.282223940 17.74220085 -3.187242985 H2O - HT -2.624260902 16.24732971 -2.625931978 H2O - OT -5.862067223 16.79718971 -13.17943954 H2O - HT -6.588342190 16.76280022 -12.49289989 H2O - HT -5.302652836 17.61292076 -13.03232956 H2O - OT 22.81904030 -3.873013020 -21.96557045 H2O - HT 21.90323067 -4.091560841 -21.62862015 H2O - HT 22.77063942 -3.078811884 -22.57130051 H2O - OT -2.327994108 -1.301776052 -2.545481920 H2O - HT -2.645262957 -0.4153816104 -2.882596016 H2O - HT -3.116303921 -1.874274969 -2.320065022 H2O - OT 7.625741005 -13.26552010 -3.216892958 H2O - HT 7.981367111 -13.33845043 -2.285115004 H2O - HT 7.627744198 -14.16872025 -3.646102905 H2O - OT 6.704842091 0.8662474751 -2.767841101 H2O - HT 7.006854057 1.383609056 -1.967136979 H2O - HT 7.425380230 0.8744143248 -3.461208105 H2O - OT -9.747976303 30.39221001 2.626265049 H2O - HT -9.708732605 30.14851952 1.657207012 H2O - HT -9.430654526 31.33287048 2.746551037 H2O - OT 23.14838028 -7.088436127 0.2011833042 H2O - HT 23.11586952 -7.962924004 -0.2827737927 H2O - HT 23.92457008 -7.085030079 0.8316708803 H2O - OT 7.042941093 29.02112007 -7.583498001 H2O - HT 7.100254059 29.57012939 -6.749650002 H2O - HT 7.961727142 28.74197960 -7.862626076 H2O - OT -17.92818069 2.217725039 9.014286995 H2O - HT -17.18857956 2.570468903 9.587494850 H2O - HT -17.54627037 1.849336982 8.166679382 H2O - OT -0.2484257966 1.168256044 1.252035022 H2O - HT -0.1345504969 1.228909016 0.2603928149 H2O - HT 0.1824862063 0.3300974965 1.586406946 H2O - OT 2.552109003 -23.78445053 -4.532856941 H2O - HT 2.451271057 -23.22710991 -3.708718061 H2O - HT 3.048186064 -24.62343979 -4.309250832 H2O - OT -4.067944050 3.751606941 4.660083771 H2O - HT -4.488111973 3.999145031 3.787051916 H2O - HT -3.140305042 3.414267063 4.499808788 H2O - OT 0.9738904238E-01 -12.26377010 17.58275032 H2O - HT -0.7678794265 -12.05140972 18.03685951 H2O - HT 0.5993878841E-01 -13.19139957 17.21113968 H2O - OT -7.962307930 16.86529922 -11.49160004 H2O - HT -7.494702816 16.94314003 -10.61110020 H2O - HT -8.790508270 17.42560959 -11.47988987 H2O - OT -12.64107990 28.39282990 -23.16834068 H2O - HT -11.96745968 28.24979019 -22.44323921 H2O - HT -13.55723000 28.43133926 -22.76936913 H2O - OT -1.971706033 -2.675050020 -16.88409042 H2O - HT -1.028789997 -2.741940022 -16.55784035 H2O - HT -2.005573988 -2.908593893 -17.85584068 H2O - OT 10.22015953 13.68307018 -9.852499962 H2O - HT 9.229804993 13.67881012 -9.714032173 H2O - HT 10.53973961 12.74752998 -10.00298023 H2O - OT 22.47810936 7.141275883 5.380959988 H2O - HT 23.34345055 7.505741119 5.036931992 H2O - HT 22.57007027 6.926044941 6.353185177 H2O - OT 13.66256046 -2.056535959 -2.067795992 H2O - HT 13.16691971 -1.412104964 -2.650072098 H2O - HT 13.10161018 -2.286735058 -1.272593021 H2O - OT 14.49240971 13.40505981 -7.200121880 H2O - HT 15.20343018 13.68006039 -7.847294807 H2O - HT 14.63700008 12.45293999 -6.930770874 H2O - OT 10.48124027 6.317660809 -4.071856022 H2O - HT 10.47467041 7.287835121 -3.829536915 H2O - HT 9.995262146 5.795695782 -3.370870113 H2O - OT 12.96702003 21.35800934 -18.30929947 H2O - HT 13.36085033 22.12545967 -18.81518936 H2O - HT 12.16374016 21.01494026 -18.79616928 H2O - OT 3.764839888 9.290648460 1.495857954 H2O - HT 3.451416016 8.425313950 1.104753017 H2O - HT 3.938220978 9.171230316 2.473445892 H2O - OT 3.863157034 16.39422989 -12.22655010 H2O - HT 4.816911221 16.23481941 -11.97171974 H2O - HT 3.262258053 15.92739010 -11.57773018 H2O - OT 2.060359001 -20.64793015 -3.524760962 H2O - HT 2.725826979 -20.78793907 -4.257937908 H2O - HT 2.067537069 -21.43862915 -2.912595987 H2O - OT 7.059126854 -2.542423964 -3.650281906 H2O - HT 6.820835114 -2.434155941 -2.685142040 H2O - HT 7.975169182 -2.174834013 -3.810731888 H2O - OT 26.44555092 -0.6621729136 -11.16547012 H2O - HT 27.14689064 -1.051257014 -10.56820011 H2O - HT 26.85243034 0.5018153414E-01 -11.73731041 H2O - OT 4.665555954 -25.74356079 -2.342309952 H2O - HT 4.234984875 -26.02776909 -3.198952913 H2O - HT 5.363750935 -25.05352974 -2.533041000 H2O - OT 6.809244156 18.33374977 -9.438985825 H2O - HT 6.021008968 18.33152962 -8.823615074 H2O - HT 7.647859097 18.21702003 -8.906915665 H2O - OT 31.57731056 22.00226974 3.799809933 H2O - HT 30.80891037 22.07196045 4.435973167 H2O - HT 32.36125946 22.50215912 4.167953968 H2O - OT 9.515087128 -6.300254822 -8.272727013 H2O - HT 9.427951813 -5.304982185 -8.229849815 H2O - HT 10.08738041 -6.551448822 -9.053354263 H2O - OT -0.4907330871 -0.9352973849E-01 -9.336592674 H2O - HT -0.3713288531E-01 -0.6032902002 -10.06760979 H2O - HT -0.5540622026E-01 -0.3065947890 -8.461896896 H2O - OT 31.63244057 -7.148637772 9.556915283 H2O - HT 31.15476036 -7.743578911 8.910486221 H2O - HT 31.64126015 -6.212751865 9.204723358 H2O - OT -8.138075829 -0.5719168782 10.87388039 H2O - HT -7.190442085 -0.6694507003 11.17798042 H2O - HT -8.320934296 0.3865337968 10.65493965 H2O - OT -4.039980888 12.31752014 1.613576055 H2O - HT -3.943303108 11.44499016 2.092458963 H2O - HT -3.754298925 13.06223965 2.216716051 H2O - OT 10.77472973 -17.67214012 4.931001186 H2O - HT 11.64900017 -18.10154915 4.704598904 H2O - HT 10.39745045 -17.23386955 4.115173817 H2O - OT 4.062366962 17.90764046 -8.310468674 H2O - HT 3.761310101 17.00507927 -8.002638817 H2O - HT 3.284173012 18.40637016 -8.692150116 H2O - OT 6.723298073 11.21743965 -9.701500893 H2O - HT 6.721126080 10.32635021 -9.247672081 H2O - HT 6.420999050 11.10988998 -10.64863014 H2O - OT 0.7972767949 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HT 9.176624298 -9.589449883 2.735032082 H2O - OT 1.729853034 0.6931253076 17.81077957 H2O - HT 1.798045039 1.051630020 18.74180984 H2O - HT 2.632323980 0.3922975957 17.50247955 H2O - OT 15.71395016 4.667239189 -9.012239456 H2O - HT 15.73859024 5.153831005 -8.138957024 H2O - HT 14.81604958 4.243837833 -9.132699013 H2O - OT 3.774633884 -11.96055031 30.31855965 H2O - HT 3.826667070 -12.89284992 29.96062088 H2O - HT 2.830265045 -11.75395966 30.57445908 H2O - OT 7.442639828 -2.313460112 8.824195862 H2O - HT 7.567070007 -1.823642015 9.687095642 H2O - HT 6.491117001 -2.230516911 8.528015137 H2O - OT 14.78199005 10.55325031 19.23600006 H2O - HT 13.81035995 10.39535999 19.41206932 H2O - HT 15.19647026 9.716041565 18.87921906 H2O - OT 11.38230991 -13.30770016 0.7211689651E-01 H2O - HT 11.82032967 -12.41485977 -0.3263808414E-01 H2O - HT 12.03759956 -14.02890015 -0.1525589973 H2O - OT 3.355201006 2.236012936 6.493289948 H2O - HT 3.111438036 2.647516966 7.371494770 H2O - HT 3.099912882 2.856745958 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HT 3.530150890 1.194646955 12.08638000 H2O - HT 3.214376926 2.091444969 13.41405010 H2O - OT 13.77647018 -1.650266051 -35.93569183 H2O - HT 13.49051952 -1.722110987 -36.89123917 H2O - HT 14.10099983 -2.540833950 -35.61698914 H2O - OT 0.8996673226 -9.790293694 10.66182041 H2O - HT 0.1228422001 -9.398062706 11.15447044 H2O - HT 0.8837146163 -9.478524208 9.711799622 H2O - OT 8.837898254 -4.538495064 7.991714001 H2O - HT 8.443041801 -3.776391029 8.504826546 H2O - HT 9.334579468 -5.139897823 8.617511749 H2O - OT 5.904757023 -7.113010883 1.769726038 H2O - HT 6.497417927 -6.564527035 2.359570980 H2O - HT 6.443758011 -7.496913910 1.019994974 H2O - OT 0.1257956028 7.935501099 24.31611061 H2O - HT 0.4811159074 7.294321060 23.63592911 H2O - HT -0.1318776011 8.790354729 23.86573982 H2O - OT 9.434836388 4.683811188 22.84069061 H2O - HT 9.944949150 5.084564209 23.60173035 H2O - HT 8.948272705 3.869647980 23.15753937 H2O - OT 31.79052925 -1.745697975 23.99377060 H2O - HT 30.89226913 -1.360335946 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2.085458040 H2O + HT -4.331264019 -18.11724091 0.5784093142 H2O + OT -15.65927029 -18.65829086 6.951745033 H2O + HT -16.52228928 -18.16761971 6.831579208 H2O + HT -14.96638012 -18.26730919 6.345908165 H2O + OT 1.586578965 -9.206401825 3.543100119 H2O + HT 2.522711992 -8.930811882 3.324687004 H2O + HT 1.592257023 -9.793985367 4.352243900 H2O + OT -3.439460039 -11.49442005 24.25757027 H2O + HT -4.327675819 -11.13208008 23.97510910 H2O + HT -3.525515079 -11.92496967 25.15603065 H2O + OT -7.168131828 -16.36383057 8.565125465 H2O + HT -6.515767097 -17.10662079 8.414508820 H2O + HT -7.857296944 -16.65488052 9.228707314 H2O + OT 0.8700311780 7.209290981 7.034222126 H2O + HT 1.642303944 6.956260204 6.451495171 H2O + HT 1.150411963 7.934679985 7.662868023 H2O + OT -8.828185081 4.869775772 9.619396210 H2O + HT -7.864147186 4.701888084 9.825413704 H2O + HT -9.290792465 5.205718040 10.43984985 H2O + OT -17.82165909 -16.52794075 16.01881027 H2O + HT -16.87167931 -16.28871918 16.21957970 H2O + HT -17.86405945 -17.02626991 15.15287018 H2O + OT -10.87600040 -11.55630970 2.236857891 H2O + HT -10.28052998 -11.25304031 1.492923975 H2O + HT -10.72052002 -12.52828979 2.413149118 H2O + OT -10.11701965 -14.94655991 6.203228951 H2O + HT -11.03160954 -15.06116962 5.815412998 H2O + HT -10.03034973 -14.02705002 6.586638927 H2O + OT 13.88401985 -17.73885918 -11.42556953 H2O + HT 14.01154041 -17.68207932 -10.43535995 H2O + HT 13.44235992 -16.90365028 -11.75323009 H2O + OT -9.035404205 7.847383976 10.36077023 H2O + HT -9.962406158 7.966548920 10.00514984 H2O + HT -9.065322876 7.286644936 11.18822956 H2O + OT -9.175767899 8.345596313 3.168581963 H2O + HT -8.434807777 8.753090858 2.634797096 H2O + HT -8.879037857 8.229682922 4.116483212 H2O + OT 5.880189896 -24.64446068 4.584236145 H2O + HT 5.395855904 -25.09205055 5.335958958 H2O + HT 6.695583820 -24.18675041 4.938681126 H2O + OT -1.972529054 8.205721855 -3.052871943 H2O + HT -1.918298006 7.959208012 -4.020493031 H2O + HT -2.926238060 8.376496315 -2.805330992 H2O + OT -1.128563046 2.184508085 -10.68426991 H2O + HT -1.927214980 2.077707052 -11.27651024 H2O + HT -0.9221426249 1.311524987 -10.24234962 H2O + OT -23.66023064 -24.64689064 -19.40970993 H2O + HT -22.81332970 -24.12174988 -19.49333000 H2O + HT -23.80320930 -24.89864922 -18.45253944 H2O + OT -17.52700996 -16.07242966 0.9769348800E-01 H2O + HT -18.45712090 -15.79366016 -0.1414542943 H2O + HT -17.56004906 -16.74147034 0.8401911855 H2O + OT -2.085164070 15.05593014 7.440477848 H2O + HT -2.029863119 15.67844963 6.659825802 H2O + HT -2.224210978 14.12152958 7.112516880 H2O + OT -7.866611004 -5.665989876 9.166969299 H2O + HT -7.169528008 -6.373363018 9.049926758 H2O + HT -8.583647728 -5.787796974 8.480660439 H2O + OT 6.644005775 -21.27220917 -3.583436012 H2O + HT 6.607326984 -22.27142906 -3.568614960 H2O + HT 6.562139988 -20.92176056 -2.650439024 H2O + OT 13.65425968 -21.98616028 -2.618315935 H2O + HT 13.65853024 -21.00192070 -2.795083046 H2O + HT 13.92358017 -22.15575981 -1.670317054 H2O + OT 12.45203018 -18.92204094 35.73120880 H2O + HT 12.83996010 -18.01185036 35.58607101 H2O + HT 12.04681969 -19.25156021 34.87844086 H2O + OT -2.297646999 -18.14403915 8.572864532 H2O + HT -1.738088965 -18.95833015 8.727236748 H2O + HT -1.972355008 -17.40040970 9.156976700 H2O + OT -16.70451927 10.64850998 -15.67833042 H2O + HT -16.90851021 11.50522995 -15.20460987 H2O + HT -16.98493004 9.876922607 -15.10733986 H2O + OT 20.42057991 -5.025456905 -4.949291229 H2O + HT 20.55792046 -5.812360764 -5.550888062 H2O + HT 21.16374969 -4.369864941 -5.083058834 H2O + OT -11.65168953 8.390937805 9.562116623 H2O + HT -11.70217991 9.302184105 9.970872879 H2O + HT -12.11505032 8.396953583 8.675968170 H2O + OT -1.341037989 -14.22665024 3.742785931 H2O + HT -0.7659856081 -14.52869987 2.982470989 H2O + HT -2.280342102 -14.53555965 3.593508005 H2O + OT -4.446033955 7.707541943 3.822777033 H2O + HT -3.706986904 7.542137146 4.475809097 H2O + HT -5.315813065 7.769386768 4.312327862 H2O + OT -8.650075912 -29.96962929 11.73313999 H2O + HT -9.244958878 -30.69511986 12.07923031 H2O + HT -8.165401459 -30.29491997 10.92117977 H2O + OT -16.45782089 -8.498824120 22.64640045 H2O + HT -15.59152985 -8.061356544 22.88756943 H2O + HT -17.19988060 -8.079812050 23.16963005 H2O + OT 0.3318994045 2.548650980 12.04380035 H2O + HT 1.216555953 2.082523108 12.05420971 H2O + HT -0.1053998992 2.453814983 12.93809986 H2O + OT 20.15909004 4.501088142 2.206799984 H2O + HT 20.74082947 4.085402012 1.507665992 H2O + HT 19.91159058 5.428470135 1.926257014 H2O + OT 2.606527090 6.892365932 -2.944278002 H2O + HT 2.476176023 5.902462006 -2.999948025 H2O + HT 2.123095036 7.335233212 -3.699368954 H2O + OT -11.76622009 -8.973947525 22.32862091 H2O + HT -11.73320961 -8.012498856 22.60161018 H2O + HT -12.06742954 -9.040221214 21.37737083 H2O + OT 3.029043913 -5.994410038 12.44830990 H2O + HT 3.587322950 -6.817318916 12.34274960 H2O + HT 2.060745001 -6.242346764 12.41792965 H2O + OT -9.466551781 1.982751012 6.864724159 H2O + HT -9.605143547 2.554214001 6.055882931 H2O + HT -9.891785622 2.418842077 7.657820225 H2O + OT -17.73555946 -11.00895977 15.47338963 H2O + HT -17.85259056 -12.00086975 15.52254009 H2O + HT -17.65892982 -10.63611031 16.39810944 H2O + OT -3.098306894 -18.24435043 11.96125031 H2O + HT -3.878745079 -18.85754013 11.83915997 H2O + HT -2.314440012 -18.59658051 11.44989014 H2O + OT -5.287396908 -9.922702789 -4.429718018 H2O + HT -5.337688923 -9.966146469 -3.431929111 H2O + HT -5.624192238 -9.034455299 -4.742104053 H2O + OT -12.00592995 -3.070136070 18.40630913 H2O + HT -12.09337044 -3.804769993 17.73350906 H2O + HT -11.06140995 -3.027025938 18.73192978 H2O + OT -7.604608059 0.8788724244E-01 0.1016326025 H2O + HT -6.686680794 0.2152930247E-02 0.4890072048 H2O + HT -7.984005928 0.9823899269 0.3381100893 H2O + OT -5.179936886 -28.61347008 13.35793018 H2O + HT -4.388251781 -28.11824989 13.71568966 H2O + HT -4.868782997 -29.41395950 12.84568977 H2O + OT -17.41732025 -7.152090073 -4.401010990 H2O + HT -17.08634949 -7.810719013 -3.725239992 H2O + HT -16.64155006 -6.655185223 -4.789937973 H2O + OT -23.43684006 -16.52877045 9.188331604 H2O + HT -24.37431908 -16.18977928 9.109547615 H2O + HT -22.79677010 -15.76986027 9.068510056 H2O + OT -9.790678978 21.13238907 14.61713982 H2O + HT -8.885394096 21.09082031 15.03991032 H2O + HT -9.972072601 20.27646065 14.13290977 H2O + OT 9.289520264 -16.62578964 -1.672747016 H2O + HT 9.584476471 -16.21660995 -2.536214113 H2O + HT 8.645742416 -16.01202011 -1.215756059 H2O + OT -7.455907822 -8.675015450 41.01153946 H2O + HT -7.548787117 -9.634472847 41.27764893 H2O + HT -7.851895809 -8.092398643 41.72129059 H2O + OT 4.073887825 -9.252038956 -6.539175034 H2O + HT 3.783894062 -8.554843903 -5.883566856 H2O + HT 3.296663046 -9.838115692 -6.768161774 H2O + OT -4.255595207 -11.65095997 6.129168987 H2O + HT -4.332405090 -11.77070999 7.118996143 H2O + HT -4.755360126 -12.38232994 5.665130138 H2O + OT 5.283371925 -20.69827080 8.993584633 H2O + HT 5.656063080 -21.62335014 8.920702934 H2O + HT 4.987177849 -20.38614082 8.090896606 H2O + OT -16.84767914 -22.53594017 -1.047989964 H2O + HT -16.16894913 -23.25634003 -0.9053251743 H2O + HT -17.28525925 -22.31298065 -0.1768933982 H2O + OT -0.2483122051 13.49365997 2.279438972 H2O + HT -0.8330844045 13.54461002 3.089035034 H2O + HT 0.4166569114 14.24022007 2.301023006 H2O + OT -32.97570038 -3.903575897 1.187489986 H2O + HT -33.33245850 -2.997931957 1.416687012 H2O + HT -31.99444962 -3.839135885 1.005849004 H2O + OT -19.35280991 -10.56021976 3.825401068 H2O + HT -19.92703056 -11.06311035 4.471440792 H2O + HT -19.39174080 -11.00341034 2.929821968 H2O + OT -7.391739845 -9.122700691 24.37133026 H2O + HT -7.682476044 -8.245657921 23.98888016 H2O + HT -6.947940826 -8.970562935 25.25444984 H2O + OT 7.574080944 -16.46928978 -14.21261024 H2O + HT 7.289536953 -16.50806046 -13.25473022 H2O + HT 7.580982208 -17.39287949 -14.59593964 H2O + OT -14.88735962 -13.29189014 17.93992043 H2O + HT -14.59539032 -12.36227989 17.71499062 H2O + HT -15.86223984 -13.29039955 18.16263008 H2O + OT -6.593594074 2.813072920 -21.71685028 H2O + HT -6.172719002 2.339792013 -20.94298935 H2O + HT -5.941662788 3.465617895 -22.10308075 H2O + OT 0.7304003239 -0.9586957097 3.005903959 H2O + HT 1.431190968 -1.672057986 3.003241062 H2O + HT 0.8168678880 -0.4095689952 3.837157965 H2O + OT 0.3309608102 -5.062605858 2.977425098 H2O + HT 0.4021441042 -5.865777969 2.385946035 H2O + HT -0.5883070230 -4.675695896 2.904983997 H2O + OT -12.41658974 2.218621969 12.70011997 H2O + HT -12.93233013 3.063766956 12.84062004 H2O + HT -11.44546032 2.389075041 12.86703014 H2O + OT -8.142137527 13.67537022 -4.755795956 H2O + HT -8.164644241 12.84123993 -5.306907177 H2O + HT -7.220478058 14.06289005 -4.775095940 H2O &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/Pimd/regtest-2/w512_pint_qtb_fp0.inp b/tests/Pimd/regtest-2/w512_pint_qtb_fp0.inp index 38ee21b09a..896c79e334 100644 --- a/tests/Pimd/regtest-2/w512_pint_qtb_fp0.inp +++ b/tests/Pimd/regtest-2/w512_pint_qtb_fp0.inp @@ -1,37 +1,30 @@ &GLOBAL + PRINT_LEVEL low PROJECT w512_pint_qtb_fp0 - RUN_TYPE PINT - PRINT_LEVEL low + RUN_TYPE PINT &END GLOBAL + &MOTION &PINT - P 4 - PROC_PER_REPLICA 1 - NUM_STEPS 5 - DT 0.25 - NRESPA 10 #produces an intended warning. - TEMP 300.0 - TRANSFORMATION NORMAL - PROPAGATOR RPMD - HARM_INT EXACT - &NORMALMODE - MODEFACTOR 1.0 - Q_BEAD -1.0 - Q_CENTROID -1.0 - &END NORMALMODE - &QTB - TAU 100.0 - LAMBDA 0.5 - TAUCUT 1.0 - LAMBCUT 2.0 - FP 0 - NF 128 - &END QTB + DT 0.25 + HARM_INT EXACT + NRESPA 10 #produces an intended warning. + NUM_STEPS 5 + P 4 + PROC_PER_REPLICA 1 + PROPAGATOR RPMD + TEMP 300.0 + TRANSFORMATION NORMAL &INIT - RANDOMIZE_POS F - CENTROID_SPEED F - THERMOSTAT_SEED 12 + CENTROID_SPEED F + RANDOMIZE_POS F + THERMOSTAT_SEED 12 &END INIT + &NORMALMODE + MODEFACTOR 1.0 + Q_BEAD -1.0 + Q_CENTROID -1.0 + &END NORMALMODE &PRINT &CENTROID_GYR off &END CENTROID_GYR @@ -40,6 +33,14 @@ &CENTROID_VEL off &END CENTROID_VEL &END PRINT + &QTB + FP 0 + LAMBCUT 2.0 + LAMBDA 0.5 + NF 128 + TAU 100.0 + TAUCUT 1.0 + &END QTB &END PINT &PRINT &RESTART off @@ -50,25 +51,26 @@ &END TRAJECTORY &END PRINT &END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - PARM_FILE_NAME ../../Fist/sample_pot/water.pot - PARMTYPE CHM + PARMTYPE CHM + PARM_FILE_NAME ../../Fist/sample_pot/water.pot &CHARGE - ATOM OT + ATOM OT CHARGE -0.8476 &END CHARGE &CHARGE - ATOM HT - CHARGE 0.4238 + ATOM HT + CHARGE 0.4238 &END CHARGE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 25 O_SPLINE 4 &END EWALD @@ -79,1542 +81,1542 @@ ABC 24.955 24.955 24.955 &END CELL &COORD - OT 23.01943016 6.956552982 0.7100297213 H2O - HT 23.15760040 6.330345154 1.477344990 H2O - HT 23.90505028 7.198622227 0.3136827052 H2O - OT 9.589521408 10.16077042 -12.84624004 H2O - HT 9.477633476 10.80780983 -13.60044003 H2O - HT 8.703010559 9.758222580 -12.61808968 H2O - OT 19.91085052 10.05173016 10.04360008 H2O - HT 19.08727074 9.502388954 9.902438164 H2O - HT 20.04702950 10.20279026 11.02270031 H2O - OT 0.4929814935 -12.53680038 -28.77729034 H2O - HT -0.4542287886 -12.22037029 -28.72562981 H2O - HT 1.065386057 -11.81367970 -29.16387939 H2O - OT 23.21482086 -3.752116919 -4.529891014 H2O - HT 23.40405083 -4.382442951 -3.776974916 H2O - HT 22.94404030 -2.863209963 -4.160398960 H2O - OT 18.49070930 9.145219803 -9.995485306 H2O - HT 17.96310043 8.550429344 -10.60200024 H2O - HT 18.91719055 8.595173836 -9.277460098 H2O - OT 1.786808014 -8.063473701 -25.96751022 H2O - HT 1.498942018 -8.974038124 -26.26416969 H2O - HT 2.660916090 -7.834216118 -26.39574051 H2O - OT -14.36754990 11.08135986 -10.33551979 H2O - HT -14.60709953 10.25162983 -9.831377983 H2O - HT -14.43509007 10.90585041 -11.31768036 H2O - OT 21.81727028 2.667145014 -12.56472969 H2O - HT 20.95495987 2.560233116 -12.06976032 H2O - HT 21.65984917 2.528225899 -13.54244041 H2O - OT -4.743816853 15.96103001 -19.28125954 H2O - HT -3.832268953 16.34917068 -19.41700935 H2O - HT -4.662685871 15.06260014 -18.84970093 H2O - OT 10.62683010 -4.151320934 -14.07406998 H2O - HT 11.09916973 -4.405087948 -14.91816044 H2O - HT 9.670468330 -4.438481808 -14.12798977 H2O - OT 11.28477001 12.44830036 -14.50761986 H2O - HT 10.99971008 13.00667000 -15.28670025 H2O - HT 10.96148968 12.86898994 -13.65997028 H2O - OT 20.14882088 3.705355883 -7.554896832 H2O - HT 19.52009964 4.023981094 -6.845540047 H2O - HT 20.03647995 2.719810963 -7.681705952 H2O - OT 16.49921036 -7.950375080 -4.254951954 H2O - HT 16.37591934 -8.942738533 -4.251413822 H2O - HT 16.44557953 -7.604462147 -3.318219900 H2O - OT 12.95514011 29.12132072 6.649687767 H2O - HT 12.78155041 28.19088936 6.326955795 H2O - HT 13.10894966 29.72281075 5.865752220 H2O - OT 1.067891002 -3.436697960 -18.18861961 H2O - HT 1.004583955 -2.798731089 -17.42115974 H2O - HT 1.989703059 -3.822506905 -18.22621918 H2O - OT -20.00842094 8.970346451 -7.370996952 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OT 1.495365977 30.69918060 2.637151957 H2O - HT 0.6036800146 31.14315987 2.548953056 H2O - HT 2.102159023 31.02282906 1.911167979 H2O - OT -9.760225296 14.24536991 -2.563339949 H2O - HT -9.326670647 14.11789036 -3.455404043 H2O - HT -10.57600021 14.81429958 -2.667444944 H2O - OT -5.104294777 -12.18340969 8.972017288 H2O - HT -4.690073967 -11.50897026 9.583204269 H2O - HT -5.144412994 -13.07021999 9.432396889 H2O - OT -15.72636032 6.257998943 17.08847046 H2O - HT -15.53285027 6.255682945 16.10737038 H2O - HT -16.68544960 6.498091221 17.23850060 H2O - OT 12.63177013 14.49081993 16.04863930 H2O - HT 11.80195045 14.04948997 15.70715046 H2O - HT 13.01161957 13.95077991 16.79968071 H2O - OT 1.930953026 -3.507987976 -5.870304108 H2O - HT 1.992872953 -3.947582960 -4.974244118 H2O - HT 2.485348940 -4.015739918 -6.529722214 H2O - OT 6.098527908 5.022674084 -11.29561043 H2O - HT 6.940122128 4.545108795 -11.54790020 H2O - HT 5.427912235 4.361351967 -10.95956039 H2O - OT 19.05677986 19.07188034 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-7.984005928 0.9823899269 0.3381100893 H2O + OT -5.179936886 -28.61347008 13.35793018 H2O + HT -4.388251781 -28.11824989 13.71568966 H2O + HT -4.868782997 -29.41395950 12.84568977 H2O + OT -17.41732025 -7.152090073 -4.401010990 H2O + HT -17.08634949 -7.810719013 -3.725239992 H2O + HT -16.64155006 -6.655185223 -4.789937973 H2O + OT -23.43684006 -16.52877045 9.188331604 H2O + HT -24.37431908 -16.18977928 9.109547615 H2O + HT -22.79677010 -15.76986027 9.068510056 H2O + OT -9.790678978 21.13238907 14.61713982 H2O + HT -8.885394096 21.09082031 15.03991032 H2O + HT -9.972072601 20.27646065 14.13290977 H2O + OT 9.289520264 -16.62578964 -1.672747016 H2O + HT 9.584476471 -16.21660995 -2.536214113 H2O + HT 8.645742416 -16.01202011 -1.215756059 H2O + OT -7.455907822 -8.675015450 41.01153946 H2O + HT -7.548787117 -9.634472847 41.27764893 H2O + HT -7.851895809 -8.092398643 41.72129059 H2O + OT 4.073887825 -9.252038956 -6.539175034 H2O + HT 3.783894062 -8.554843903 -5.883566856 H2O + HT 3.296663046 -9.838115692 -6.768161774 H2O + OT -4.255595207 -11.65095997 6.129168987 H2O + HT -4.332405090 -11.77070999 7.118996143 H2O + HT -4.755360126 -12.38232994 5.665130138 H2O + OT 5.283371925 -20.69827080 8.993584633 H2O + HT 5.656063080 -21.62335014 8.920702934 H2O + HT 4.987177849 -20.38614082 8.090896606 H2O + OT -16.84767914 -22.53594017 -1.047989964 H2O + HT -16.16894913 -23.25634003 -0.9053251743 H2O + HT -17.28525925 -22.31298065 -0.1768933982 H2O + OT -0.2483122051 13.49365997 2.279438972 H2O + HT -0.8330844045 13.54461002 3.089035034 H2O + HT 0.4166569114 14.24022007 2.301023006 H2O + OT -32.97570038 -3.903575897 1.187489986 H2O + HT -33.33245850 -2.997931957 1.416687012 H2O + HT -31.99444962 -3.839135885 1.005849004 H2O + OT -19.35280991 -10.56021976 3.825401068 H2O + HT -19.92703056 -11.06311035 4.471440792 H2O + HT -19.39174080 -11.00341034 2.929821968 H2O + OT -7.391739845 -9.122700691 24.37133026 H2O + HT -7.682476044 -8.245657921 23.98888016 H2O + HT -6.947940826 -8.970562935 25.25444984 H2O + OT 7.574080944 -16.46928978 -14.21261024 H2O + HT 7.289536953 -16.50806046 -13.25473022 H2O + HT 7.580982208 -17.39287949 -14.59593964 H2O + OT -14.88735962 -13.29189014 17.93992043 H2O + HT -14.59539032 -12.36227989 17.71499062 H2O + HT -15.86223984 -13.29039955 18.16263008 H2O + OT -6.593594074 2.813072920 -21.71685028 H2O + HT -6.172719002 2.339792013 -20.94298935 H2O + HT -5.941662788 3.465617895 -22.10308075 H2O + OT 0.7304003239 -0.9586957097 3.005903959 H2O + HT 1.431190968 -1.672057986 3.003241062 H2O + HT 0.8168678880 -0.4095689952 3.837157965 H2O + OT 0.3309608102 -5.062605858 2.977425098 H2O + HT 0.4021441042 -5.865777969 2.385946035 H2O + HT -0.5883070230 -4.675695896 2.904983997 H2O + OT -12.41658974 2.218621969 12.70011997 H2O + HT -12.93233013 3.063766956 12.84062004 H2O + HT -11.44546032 2.389075041 12.86703014 H2O + OT -8.142137527 13.67537022 -4.755795956 H2O + HT -8.164644241 12.84123993 -5.306907177 H2O + HT -7.220478058 14.06289005 -4.775095940 H2O &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/Pimd/regtest-2/w512_pint_qtb_fp1.inp b/tests/Pimd/regtest-2/w512_pint_qtb_fp1.inp index 052d1f743d..fbb4544507 100644 --- a/tests/Pimd/regtest-2/w512_pint_qtb_fp1.inp +++ b/tests/Pimd/regtest-2/w512_pint_qtb_fp1.inp @@ -1,37 +1,30 @@ &GLOBAL + PRINT_LEVEL low PROJECT w512_pint_qtb_fp1 - RUN_TYPE PINT - PRINT_LEVEL low + RUN_TYPE PINT &END GLOBAL + &MOTION &PINT - P 4 - PROC_PER_REPLICA 1 - NUM_STEPS 5 - DT 0.25 - NRESPA 10 #produces an intended warning. - TEMP 300.0 - TRANSFORMATION NORMAL - PROPAGATOR RPMD - HARM_INT EXACT - &NORMALMODE - MODEFACTOR 1.0 - Q_BEAD -1.0 - Q_CENTROID -1.0 - &END NORMALMODE - &QTB - TAU 100.0 - LAMBDA 0.5 - TAUCUT 1.0 - LAMBCUT 2.0 - FP 1 - NF 128 - &END QTB + DT 0.25 + HARM_INT EXACT + NRESPA 10 #produces an intended warning. + NUM_STEPS 5 + P 4 + PROC_PER_REPLICA 1 + PROPAGATOR RPMD + TEMP 300.0 + TRANSFORMATION NORMAL &INIT - RANDOMIZE_POS F - CENTROID_SPEED F - THERMOSTAT_SEED 12 + CENTROID_SPEED F + RANDOMIZE_POS F + THERMOSTAT_SEED 12 &END INIT + &NORMALMODE + MODEFACTOR 1.0 + Q_BEAD -1.0 + Q_CENTROID -1.0 + &END NORMALMODE &PRINT &CENTROID_GYR off &END CENTROID_GYR @@ -40,6 +33,14 @@ &CENTROID_VEL off &END CENTROID_VEL &END PRINT + &QTB + FP 1 + LAMBCUT 2.0 + LAMBDA 0.5 + NF 128 + TAU 100.0 + TAUCUT 1.0 + &END QTB &END PINT &PRINT &RESTART on @@ -50,25 +51,26 @@ &END TRAJECTORY &END PRINT &END MOTION + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - PARM_FILE_NAME ../../Fist/sample_pot/water.pot - PARMTYPE CHM + PARMTYPE CHM + PARM_FILE_NAME ../../Fist/sample_pot/water.pot &CHARGE - ATOM OT + ATOM OT CHARGE -0.8476 &END CHARGE &CHARGE - ATOM HT - CHARGE 0.4238 + ATOM HT + CHARGE 0.4238 &END CHARGE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 25 O_SPLINE 4 &END EWALD @@ -79,1542 +81,1542 @@ ABC 24.955 24.955 24.955 &END CELL &COORD - OT 23.01943016 6.956552982 0.7100297213 H2O - HT 23.15760040 6.330345154 1.477344990 H2O - HT 23.90505028 7.198622227 0.3136827052 H2O - OT 9.589521408 10.16077042 -12.84624004 H2O - HT 9.477633476 10.80780983 -13.60044003 H2O - HT 8.703010559 9.758222580 -12.61808968 H2O - OT 19.91085052 10.05173016 10.04360008 H2O - HT 19.08727074 9.502388954 9.902438164 H2O - HT 20.04702950 10.20279026 11.02270031 H2O - OT 0.4929814935 -12.53680038 -28.77729034 H2O - HT -0.4542287886 -12.22037029 -28.72562981 H2O - HT 1.065386057 -11.81367970 -29.16387939 H2O - OT 23.21482086 -3.752116919 -4.529891014 H2O - HT 23.40405083 -4.382442951 -3.776974916 H2O - HT 22.94404030 -2.863209963 -4.160398960 H2O - OT 18.49070930 9.145219803 -9.995485306 H2O - HT 17.96310043 8.550429344 -10.60200024 H2O - HT 18.91719055 8.595173836 -9.277460098 H2O - OT 1.786808014 -8.063473701 -25.96751022 H2O - HT 1.498942018 -8.974038124 -26.26416969 H2O - HT 2.660916090 -7.834216118 -26.39574051 H2O - OT -14.36754990 11.08135986 -10.33551979 H2O - HT -14.60709953 10.25162983 -9.831377983 H2O - HT -14.43509007 10.90585041 -11.31768036 H2O - OT 21.81727028 2.667145014 -12.56472969 H2O - HT 20.95495987 2.560233116 -12.06976032 H2O - HT 21.65984917 2.528225899 -13.54244041 H2O - OT -4.743816853 15.96103001 -19.28125954 H2O - HT -3.832268953 16.34917068 -19.41700935 H2O - HT -4.662685871 15.06260014 -18.84970093 H2O - OT 10.62683010 -4.151320934 -14.07406998 H2O - HT 11.09916973 -4.405087948 -14.91816044 H2O - HT 9.670468330 -4.438481808 -14.12798977 H2O - OT 11.28477001 12.44830036 -14.50761986 H2O - HT 10.99971008 13.00667000 -15.28670025 H2O - HT 10.96148968 12.86898994 -13.65997028 H2O - OT 20.14882088 3.705355883 -7.554896832 H2O - HT 19.52009964 4.023981094 -6.845540047 H2O - HT 20.03647995 2.719810963 -7.681705952 H2O - OT 16.49921036 -7.950375080 -4.254951954 H2O - HT 16.37591934 -8.942738533 -4.251413822 H2O - HT 16.44557953 -7.604462147 -3.318219900 H2O - OT 12.95514011 29.12132072 6.649687767 H2O - HT 12.78155041 28.19088936 6.326955795 H2O - HT 13.10894966 29.72281075 5.865752220 H2O - OT 1.067891002 -3.436697960 -18.18861961 H2O - HT 1.004583955 -2.798731089 -17.42115974 H2O - HT 1.989703059 -3.822506905 -18.22621918 H2O - OT -20.00842094 8.970346451 -7.370996952 H2O - HT -19.94664955 8.336950302 -6.599637985 H2O - HT -19.18594933 8.890903473 -7.934237003 H2O - OT -12.28987980 11.14132977 8.448437691 H2O - HT -11.38689995 11.47401047 8.176486015 H2O - HT -12.55249023 11.56198978 9.316818237 H2O - OT 14.02460003 -1.450953960 -20.15884972 H2O - HT 14.85875988 -1.999397039 -20.21701050 H2O - HT 13.81952000 -1.059921980 -21.05608940 H2O - OT 34.05715942 -1.832883954 4.969141006 H2O - HT 34.51747894 -2.720427990 4.988432884 H2O - HT 33.62937927 -1.659888029 5.856311798 H2O - OT -8.083212852 -6.761936188 -1.943156004 H2O - HT -7.103425980 -6.593061924 -2.050381899 H2O - HT -8.495650291 -6.013330936 -1.424033999 H2O - OT -2.714569092 16.86726952 -3.405366898 H2O - HT -2.282223940 17.74220085 -3.187242985 H2O - HT -2.624260902 16.24732971 -2.625931978 H2O - OT -5.862067223 16.79718971 -13.17943954 H2O - HT -6.588342190 16.76280022 -12.49289989 H2O - HT -5.302652836 17.61292076 -13.03232956 H2O - OT 22.81904030 -3.873013020 -21.96557045 H2O - HT 21.90323067 -4.091560841 -21.62862015 H2O - HT 22.77063942 -3.078811884 -22.57130051 H2O - OT -2.327994108 -1.301776052 -2.545481920 H2O - HT -2.645262957 -0.4153816104 -2.882596016 H2O - HT -3.116303921 -1.874274969 -2.320065022 H2O - OT 7.625741005 -13.26552010 -3.216892958 H2O - HT 7.981367111 -13.33845043 -2.285115004 H2O - HT 7.627744198 -14.16872025 -3.646102905 H2O - OT 6.704842091 0.8662474751 -2.767841101 H2O - HT 7.006854057 1.383609056 -1.967136979 H2O - HT 7.425380230 0.8744143248 -3.461208105 H2O - OT -9.747976303 30.39221001 2.626265049 H2O - HT -9.708732605 30.14851952 1.657207012 H2O - HT -9.430654526 31.33287048 2.746551037 H2O - OT 23.14838028 -7.088436127 0.2011833042 H2O - HT 23.11586952 -7.962924004 -0.2827737927 H2O - HT 23.92457008 -7.085030079 0.8316708803 H2O - OT 7.042941093 29.02112007 -7.583498001 H2O - HT 7.100254059 29.57012939 -6.749650002 H2O - HT 7.961727142 28.74197960 -7.862626076 H2O - OT -17.92818069 2.217725039 9.014286995 H2O - HT -17.18857956 2.570468903 9.587494850 H2O - HT -17.54627037 1.849336982 8.166679382 H2O - OT -0.2484257966 1.168256044 1.252035022 H2O - HT -0.1345504969 1.228909016 0.2603928149 H2O - HT 0.1824862063 0.3300974965 1.586406946 H2O - OT 2.552109003 -23.78445053 -4.532856941 H2O - HT 2.451271057 -23.22710991 -3.708718061 H2O - HT 3.048186064 -24.62343979 -4.309250832 H2O - OT -4.067944050 3.751606941 4.660083771 H2O - HT -4.488111973 3.999145031 3.787051916 H2O - HT -3.140305042 3.414267063 4.499808788 H2O - OT 0.9738904238E-01 -12.26377010 17.58275032 H2O - HT -0.7678794265 -12.05140972 18.03685951 H2O - HT 0.5993878841E-01 -13.19139957 17.21113968 H2O - OT -7.962307930 16.86529922 -11.49160004 H2O - HT -7.494702816 16.94314003 -10.61110020 H2O - HT -8.790508270 17.42560959 -11.47988987 H2O - OT -12.64107990 28.39282990 -23.16834068 H2O - HT -11.96745968 28.24979019 -22.44323921 H2O - HT -13.55723000 28.43133926 -22.76936913 H2O - OT -1.971706033 -2.675050020 -16.88409042 H2O - HT -1.028789997 -2.741940022 -16.55784035 H2O - HT -2.005573988 -2.908593893 -17.85584068 H2O - OT 10.22015953 13.68307018 -9.852499962 H2O - HT 9.229804993 13.67881012 -9.714032173 H2O - HT 10.53973961 12.74752998 -10.00298023 H2O - OT 22.47810936 7.141275883 5.380959988 H2O - HT 23.34345055 7.505741119 5.036931992 H2O - HT 22.57007027 6.926044941 6.353185177 H2O - OT 13.66256046 -2.056535959 -2.067795992 H2O - HT 13.16691971 -1.412104964 -2.650072098 H2O - HT 13.10161018 -2.286735058 -1.272593021 H2O - OT 14.49240971 13.40505981 -7.200121880 H2O - HT 15.20343018 13.68006039 -7.847294807 H2O - HT 14.63700008 12.45293999 -6.930770874 H2O - OT 10.48124027 6.317660809 -4.071856022 H2O - HT 10.47467041 7.287835121 -3.829536915 H2O - HT 9.995262146 5.795695782 -3.370870113 H2O - OT 12.96702003 21.35800934 -18.30929947 H2O - HT 13.36085033 22.12545967 -18.81518936 H2O - HT 12.16374016 21.01494026 -18.79616928 H2O - OT 3.764839888 9.290648460 1.495857954 H2O - HT 3.451416016 8.425313950 1.104753017 H2O - HT 3.938220978 9.171230316 2.473445892 H2O - OT 3.863157034 16.39422989 -12.22655010 H2O - HT 4.816911221 16.23481941 -11.97171974 H2O - HT 3.262258053 15.92739010 -11.57773018 H2O - OT 2.060359001 -20.64793015 -3.524760962 H2O - HT 2.725826979 -20.78793907 -4.257937908 H2O - HT 2.067537069 -21.43862915 -2.912595987 H2O - OT 7.059126854 -2.542423964 -3.650281906 H2O - HT 6.820835114 -2.434155941 -2.685142040 H2O - HT 7.975169182 -2.174834013 -3.810731888 H2O - OT 26.44555092 -0.6621729136 -11.16547012 H2O - HT 27.14689064 -1.051257014 -10.56820011 H2O - HT 26.85243034 0.5018153414E-01 -11.73731041 H2O - OT 4.665555954 -25.74356079 -2.342309952 H2O - HT 4.234984875 -26.02776909 -3.198952913 H2O - HT 5.363750935 -25.05352974 -2.533041000 H2O - OT 6.809244156 18.33374977 -9.438985825 H2O - HT 6.021008968 18.33152962 -8.823615074 H2O - HT 7.647859097 18.21702003 -8.906915665 H2O - OT 31.57731056 22.00226974 3.799809933 H2O - HT 30.80891037 22.07196045 4.435973167 H2O - HT 32.36125946 22.50215912 4.167953968 H2O - OT 9.515087128 -6.300254822 -8.272727013 H2O - HT 9.427951813 -5.304982185 -8.229849815 H2O - HT 10.08738041 -6.551448822 -9.053354263 H2O - OT -0.4907330871 -0.9352973849E-01 -9.336592674 H2O - HT -0.3713288531E-01 -0.6032902002 -10.06760979 H2O - HT -0.5540622026E-01 -0.3065947890 -8.461896896 H2O - OT 31.63244057 -7.148637772 9.556915283 H2O - HT 31.15476036 -7.743578911 8.910486221 H2O - HT 31.64126015 -6.212751865 9.204723358 H2O - OT -8.138075829 -0.5719168782 10.87388039 H2O - HT -7.190442085 -0.6694507003 11.17798042 H2O - HT -8.320934296 0.3865337968 10.65493965 H2O - OT -4.039980888 12.31752014 1.613576055 H2O - HT -3.943303108 11.44499016 2.092458963 H2O - HT -3.754298925 13.06223965 2.216716051 H2O - OT 10.77472973 -17.67214012 4.931001186 H2O - HT 11.64900017 -18.10154915 4.704598904 H2O - HT 10.39745045 -17.23386955 4.115173817 H2O - OT 4.062366962 17.90764046 -8.310468674 H2O - HT 3.761310101 17.00507927 -8.002638817 H2O - HT 3.284173012 18.40637016 -8.692150116 H2O - OT 6.723298073 11.21743965 -9.701500893 H2O - HT 6.721126080 10.32635021 -9.247672081 H2O - HT 6.420999050 11.10988998 -10.64863014 H2O - OT 0.7972767949 11.66668987 0.3518528044 H2O - HT 0.3698113859 12.38346958 0.9027680755 H2O - HT 0.1058536023 11.23388958 -0.2266076952 H2O - OT 16.68880081 -7.136413097 18.20936966 H2O - HT 15.81457996 -6.666927814 18.08555031 H2O - HT 16.78797913 -7.409379005 19.16625977 H2O - OT 22.73883057 -0.6516780257 -13.08917046 H2O - HT 22.49062920 -1.516350985 -13.52591038 H2O - HT 23.26729012 -0.8363813162 -12.26054955 H2O - OT 11.67236042 4.891401768 13.15672016 H2O - HT 12.30185986 5.365690231 13.77217960 H2O - HT 11.69771957 5.324234962 12.25561047 H2O - OT 8.986070633 -1.004590034 -13.74069023 H2O - HT 9.817815781 -0.4795114994 -13.92094994 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- OT 1.479148984 -17.21891975 -5.136577129 H2O - HT 1.535640001 -16.22443008 -5.224883080 H2O - HT 1.700404048 -17.64459038 -6.013988972 H2O - OT -5.556590080 -5.909133911 -2.479540110 H2O - HT -5.036188126 -5.983753204 -1.628885031 H2O - HT -4.981543064 -5.498579979 -3.187189102 H2O - OT 10.33778954 -6.026822090 -1.910915971 H2O - HT 11.25944996 -6.331683159 -1.670879960 H2O - HT 9.845675468 -5.766983986 -1.080070972 H2O - OT 19.28346062 -10.85832024 -26.85176086 H2O - HT 18.82041931 -10.18916988 -26.27051926 H2O - HT 18.64051056 -11.58096027 -27.10553932 H2O - OT 13.31268024 -5.560515881 -21.08472061 H2O - HT 13.47282982 -6.190210819 -20.32456970 H2O - HT 14.14402008 -5.484281063 -21.63522911 H2O - OT 2.789424896 10.85599041 8.942655563 H2O - HT 2.217451096 11.34790993 9.599055290 H2O - HT 3.587436914 11.41304016 8.712721825 H2O - OT -9.299199104 -3.144026041 -5.465570927 H2O - HT -9.571511269 -4.083209991 -5.256332874 H2O - HT -8.351787567 -3.000113010 -5.179737091 H2O - OT 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-4.742104053 H2O + OT -12.00592995 -3.070136070 18.40630913 H2O + HT -12.09337044 -3.804769993 17.73350906 H2O + HT -11.06140995 -3.027025938 18.73192978 H2O + OT -7.604608059 0.8788724244E-01 0.1016326025 H2O + HT -6.686680794 0.2152930247E-02 0.4890072048 H2O + HT -7.984005928 0.9823899269 0.3381100893 H2O + OT -5.179936886 -28.61347008 13.35793018 H2O + HT -4.388251781 -28.11824989 13.71568966 H2O + HT -4.868782997 -29.41395950 12.84568977 H2O + OT -17.41732025 -7.152090073 -4.401010990 H2O + HT -17.08634949 -7.810719013 -3.725239992 H2O + HT -16.64155006 -6.655185223 -4.789937973 H2O + OT -23.43684006 -16.52877045 9.188331604 H2O + HT -24.37431908 -16.18977928 9.109547615 H2O + HT -22.79677010 -15.76986027 9.068510056 H2O + OT -9.790678978 21.13238907 14.61713982 H2O + HT -8.885394096 21.09082031 15.03991032 H2O + HT -9.972072601 20.27646065 14.13290977 H2O + OT 9.289520264 -16.62578964 -1.672747016 H2O + HT 9.584476471 -16.21660995 -2.536214113 H2O + HT 8.645742416 -16.01202011 -1.215756059 H2O + OT -7.455907822 -8.675015450 41.01153946 H2O + HT -7.548787117 -9.634472847 41.27764893 H2O + HT -7.851895809 -8.092398643 41.72129059 H2O + OT 4.073887825 -9.252038956 -6.539175034 H2O + HT 3.783894062 -8.554843903 -5.883566856 H2O + HT 3.296663046 -9.838115692 -6.768161774 H2O + OT -4.255595207 -11.65095997 6.129168987 H2O + HT -4.332405090 -11.77070999 7.118996143 H2O + HT -4.755360126 -12.38232994 5.665130138 H2O + OT 5.283371925 -20.69827080 8.993584633 H2O + HT 5.656063080 -21.62335014 8.920702934 H2O + HT 4.987177849 -20.38614082 8.090896606 H2O + OT -16.84767914 -22.53594017 -1.047989964 H2O + HT -16.16894913 -23.25634003 -0.9053251743 H2O + HT -17.28525925 -22.31298065 -0.1768933982 H2O + OT -0.2483122051 13.49365997 2.279438972 H2O + HT -0.8330844045 13.54461002 3.089035034 H2O + HT 0.4166569114 14.24022007 2.301023006 H2O + OT -32.97570038 -3.903575897 1.187489986 H2O + HT -33.33245850 -2.997931957 1.416687012 H2O + HT -31.99444962 -3.839135885 1.005849004 H2O + OT -19.35280991 -10.56021976 3.825401068 H2O + HT -19.92703056 -11.06311035 4.471440792 H2O + HT -19.39174080 -11.00341034 2.929821968 H2O + OT -7.391739845 -9.122700691 24.37133026 H2O + HT -7.682476044 -8.245657921 23.98888016 H2O + HT -6.947940826 -8.970562935 25.25444984 H2O + OT 7.574080944 -16.46928978 -14.21261024 H2O + HT 7.289536953 -16.50806046 -13.25473022 H2O + HT 7.580982208 -17.39287949 -14.59593964 H2O + OT -14.88735962 -13.29189014 17.93992043 H2O + HT -14.59539032 -12.36227989 17.71499062 H2O + HT -15.86223984 -13.29039955 18.16263008 H2O + OT -6.593594074 2.813072920 -21.71685028 H2O + HT -6.172719002 2.339792013 -20.94298935 H2O + HT -5.941662788 3.465617895 -22.10308075 H2O + OT 0.7304003239 -0.9586957097 3.005903959 H2O + HT 1.431190968 -1.672057986 3.003241062 H2O + HT 0.8168678880 -0.4095689952 3.837157965 H2O + OT 0.3309608102 -5.062605858 2.977425098 H2O + HT 0.4021441042 -5.865777969 2.385946035 H2O + HT -0.5883070230 -4.675695896 2.904983997 H2O + OT -12.41658974 2.218621969 12.70011997 H2O + HT -12.93233013 3.063766956 12.84062004 H2O + HT -11.44546032 2.389075041 12.86703014 H2O + OT -8.142137527 13.67537022 -4.755795956 H2O + HT -8.164644241 12.84123993 -5.306907177 H2O + HT -7.220478058 14.06289005 -4.775095940 H2O &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/Pimd/regtest-2/water-in-helium-striding.inp b/tests/Pimd/regtest-2/water-in-helium-striding.inp index 4b088d3160..6ec4f68579 100644 --- a/tests/Pimd/regtest-2/water-in-helium-striding.inp +++ b/tests/Pimd/regtest-2/water-in-helium-striding.inp @@ -1,84 +1,84 @@ &GLOBAL - PROJECT_NAME water-in-helium-striding - RUN_TYPE PINT - PRINT_LEVEL low + PRINT_LEVEL low + PROJECT_NAME water-in-helium-striding + RUN_TYPE PINT &END GLOBAL &MOTION &PINT - P 32 - PROC_PER_REPLICA 1 - NUM_STEPS 3 - DT 0.5 - NRESPA 1 - PROPAGATOR RPMD - HARM_INT EXACT - TEMP 7.5 - T_TOL 0.0 - TRANSFORMATION NORMAL - &PILE - &END PILE + DT 0.5 + HARM_INT EXACT + NRESPA 1 + NUM_STEPS 3 + P 32 + PROC_PER_REPLICA 1 + PROPAGATOR RPMD + TEMP 7.5 + TRANSFORMATION NORMAL + T_TOL 0.0 &HELIUM - SOLUTE_INTERACTION MWATER - POTENTIAL_FILE_NAME lj-test-pot.dat - COORD_INIT_TEMP -1 - GET_FORCES LAST - NATOMS 32 - NBEADS 16 - NUM_ENV 2 - INOROT 80 - IROT 1000 - PERIODIC F - CELL_SHAPE OCTAHEDRON - SAMPLING_METHOD WORM - DROPLET_RADIUS 20 + CELL_SHAPE OCTAHEDRON + COORD_INIT_TEMP -1 + DROPLET_RADIUS 20 + GET_FORCES LAST + INOROT 80 + IROT 1000 + NATOMS 32 + NBEADS 16 + NUM_ENV 2 + PERIODIC F + POTENTIAL_FILE_NAME lj-test-pot.dat + SAMPLING_METHOD WORM + SOLUTE_INTERACTION MWATER &WORM - CENTROID_DRMAX 0.2 - STAGING_L 5 - ALLOW_OPEN T - OPEN_CLOSE_SCALE 100.0 - SHOW_STATISTICS T - CENTROID_WEIGHT 5 - STAGING_WEIGHT 10 - OPEN_CLOSE_WEIGHT 20 - HEAD_TAIL_WEIGHT 10 - CRAWL_WEIGHT 10 - CRAWL_REPETITION 2 - SWAP_WEIGHT 100 + ALLOW_OPEN T + CENTROID_DRMAX 0.2 + CENTROID_WEIGHT 5 + CRAWL_REPETITION 2 + CRAWL_WEIGHT 10 + HEAD_TAIL_WEIGHT 10 + OPEN_CLOSE_SCALE 100.0 + OPEN_CLOSE_WEIGHT 20 + SHOW_STATISTICS T + STAGING_L 5 + STAGING_WEIGHT 10 + SWAP_WEIGHT 100 &END WORM &END HELIUM + &PILE + &END PILE &END PINT &END MOTION &FORCE_EVAL - METHOD FIST + METHOD FIST &MM + &FORCEFIELD + PARMTYPE CHM + PARM_FILE_NAME ../../Fist/sample_pot/water.pot + &CHARGE + ATOM OT + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM HT + CHARGE 0.4238 + &END CHARGE + &END FORCEFIELD &POISSON &EWALD GMAX 25 &END EWALD &END POISSON - &FORCEFIELD - PARM_FILE_NAME ../../Fist/sample_pot/water.pot - PARMTYPE CHM - &CHARGE - ATOM OT - CHARGE -0.8476 - &END CHARGE - &CHARGE - ATOM HT - CHARGE 0.4238 - &END CHARGE - &END FORCEFIELD &END MM &SUBSYS &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE + ABC 8.0 8.0 8.0 + PERIODIC NONE &END CELL &TOPOLOGY - COORD_FILE_NAME ../../Fist/sample_pdb/water_1.pdb - COORD_FILE_FORMAT PDB + COORD_FILE_FORMAT PDB + COORD_FILE_NAME ../../Fist/sample_pdb/water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/Pimd/regtest-2/water-in-helium-worm.inp b/tests/Pimd/regtest-2/water-in-helium-worm.inp index 6a316f0c95..3c7c11666e 100644 --- a/tests/Pimd/regtest-2/water-in-helium-worm.inp +++ b/tests/Pimd/regtest-2/water-in-helium-worm.inp @@ -1,84 +1,84 @@ &GLOBAL - PROJECT_NAME water-in-helium-worm - RUN_TYPE PINT - PRINT_LEVEL low + PRINT_LEVEL low + PROJECT_NAME water-in-helium-worm + RUN_TYPE PINT &END GLOBAL &MOTION &PINT - P 4 - PROC_PER_REPLICA 1 - NUM_STEPS 3 - DT 0.5 - NRESPA 1 - PROPAGATOR RPMD - HARM_INT EXACT - TEMP 7.5 - T_TOL 0.0 - TRANSFORMATION NORMAL + DT 0.5 + HARM_INT EXACT + NRESPA 1 + NUM_STEPS 3 + P 4 + PROC_PER_REPLICA 1 + PROPAGATOR RPMD + TEMP 7.5 + TRANSFORMATION NORMAL + T_TOL 0.0 + &HELIUM + CELL_SHAPE OCTAHEDRON + COORD_INIT_TEMP -1 + DROPLET_RADIUS 20 + GET_FORCES LAST + INOROT 80 + IROT 1000 + NATOMS 32 + NBEADS 16 + NUM_ENV 2 + PERIODIC F + POTENTIAL_FILE_NAME lj-test-pot.dat + SAMPLING_METHOD WORM + SOLUTE_INTERACTION MWATER + &WORM + ALLOW_OPEN T + CENTROID_DRMAX 0.2 + CENTROID_WEIGHT 5 + CRAWL_REPETITION 2 + CRAWL_WEIGHT 10 + HEAD_TAIL_WEIGHT 10 + OPEN_CLOSE_SCALE 100.0 + OPEN_CLOSE_WEIGHT 20 + SHOW_STATISTICS T + STAGING_L 5 + STAGING_WEIGHT 10 + SWAP_WEIGHT 100 + &END WORM + &END HELIUM &PILE &END PILE - &HELIUM - SOLUTE_INTERACTION MWATER - POTENTIAL_FILE_NAME lj-test-pot.dat - COORD_INIT_TEMP -1 - GET_FORCES LAST - NATOMS 32 - NBEADS 16 - NUM_ENV 2 - INOROT 80 - IROT 1000 - PERIODIC F - CELL_SHAPE OCTAHEDRON - SAMPLING_METHOD WORM - DROPLET_RADIUS 20 - &WORM - CENTROID_DRMAX 0.2 - STAGING_L 5 - ALLOW_OPEN T - OPEN_CLOSE_SCALE 100.0 - SHOW_STATISTICS T - CENTROID_WEIGHT 5 - STAGING_WEIGHT 10 - OPEN_CLOSE_WEIGHT 20 - HEAD_TAIL_WEIGHT 10 - CRAWL_WEIGHT 10 - CRAWL_REPETITION 2 - SWAP_WEIGHT 100 - &END WORM - &END HELIUM &END PINT &END MOTION &FORCE_EVAL - METHOD FIST + METHOD FIST &MM + &FORCEFIELD + PARMTYPE CHM + PARM_FILE_NAME ../../Fist/sample_pot/water.pot + &CHARGE + ATOM OT + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM HT + CHARGE 0.4238 + &END CHARGE + &END FORCEFIELD &POISSON &EWALD GMAX 25 &END EWALD &END POISSON - &FORCEFIELD - PARM_FILE_NAME ../../Fist/sample_pot/water.pot - PARMTYPE CHM - &CHARGE - ATOM OT - CHARGE -0.8476 - &END CHARGE - &CHARGE - ATOM HT - CHARGE 0.4238 - &END CHARGE - &END FORCEFIELD &END MM &SUBSYS &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE + ABC 8.0 8.0 8.0 + PERIODIC NONE &END CELL &TOPOLOGY - COORD_FILE_NAME ../../Fist/sample_pdb/water_1.pdb - COORD_FILE_FORMAT PDB + COORD_FILE_FORMAT PDB + COORD_FILE_NAME ../../Fist/sample_pdb/water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/Pimd/regtest-2/water-micro-helium-therminit.inp b/tests/Pimd/regtest-2/water-micro-helium-therminit.inp index 5b02b2eec8..224ac54db6 100644 --- a/tests/Pimd/regtest-2/water-micro-helium-therminit.inp +++ b/tests/Pimd/regtest-2/water-micro-helium-therminit.inp @@ -1,85 +1,85 @@ &GLOBAL - PROJECT_NAME water-micro-helium - RUN_TYPE PINT - PRINT_LEVEL low + PRINT_LEVEL low + PROJECT_NAME water-micro-helium + RUN_TYPE PINT &END GLOBAL &MOTION &PINT - P 4 - PROC_PER_REPLICA 1 - NUM_STEPS 5 - DT 0.5 - NRESPA 2 - TEMP 7.5 - T_TOL 0.0 - TRANSFORMATION NORMAL - &NOSE - NNOS 3 - &END NOSE + DT 0.5 + NRESPA 2 + NUM_STEPS 5 + P 4 + PROC_PER_REPLICA 1 + TEMP 7.5 + TRANSFORMATION NORMAL + T_TOL 0.0 &HELIUM - PRESAMPLE T - SOLUTE_INTERACTION MWATER - POTENTIAL_FILE_NAME lj-test-pot.dat - COORD_INIT_TEMP 7.5 - SOLUTE_RADIUS 3 - NATOMS 5 - NBEADS 16 - NUM_ENV 5 - N_INNER 50 - N_OUTER 7 - SAMPLING_METHOD CEPERLEY + COORD_INIT_TEMP 7.5 + DROPLET_RADIUS 10 + NATOMS 5 + NBEADS 16 + NUM_ENV 5 + N_INNER 50 + N_OUTER 7 + PERIODIC F + POTENTIAL_FILE_NAME lj-test-pot.dat + PRESAMPLE T + SAMPLING_METHOD CEPERLEY + SOLUTE_INTERACTION MWATER + SOLUTE_RADIUS 3 &CEPERLEY - BISECTION 8 - MAX_PERM_CYCLE 1 + BISECTION 8 + MAX_PERM_CYCLE 1 &END CEPERLEY - PERIODIC F - DROPLET_RADIUS 10 &PRINT - &COORDINATES ON - &EACH - MD 1 - &END EACH - &END COORDINATES &ACTION ON &EACH - MD 1 + MD 1 &END EACH &END ACTION + &COORDINATES ON + &EACH + MD 1 + &END EACH + &END COORDINATES &END PRINT &END HELIUM + &NOSE + NNOS 3 + &END NOSE &END PINT &END MOTION &FORCE_EVAL - METHOD FIST + METHOD FIST &MM + &FORCEFIELD + PARMTYPE CHM + PARM_FILE_NAME ../../Fist/sample_pot/water.pot + &CHARGE + ATOM OT + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM HT + CHARGE 0.4238 + &END CHARGE + &END FORCEFIELD &POISSON &EWALD GMAX 25 &END EWALD &END POISSON - &FORCEFIELD - PARM_FILE_NAME ../../Fist/sample_pot/water.pot - PARMTYPE CHM - &CHARGE - ATOM OT - CHARGE -0.8476 - &END CHARGE - &CHARGE - ATOM HT - CHARGE 0.4238 - &END CHARGE - &END FORCEFIELD &END MM &SUBSYS &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE + ABC 8.0 8.0 8.0 + PERIODIC NONE &END CELL &TOPOLOGY - COORD_FILE_NAME ../../Fist/sample_pdb/water_1.pdb - COORD_FILE_FORMAT PDB + COORD_FILE_FORMAT PDB + COORD_FILE_NAME ../../Fist/sample_pdb/water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/Pimd/regtest-2/water-micro-helium.inp b/tests/Pimd/regtest-2/water-micro-helium.inp index 44ea9a9c11..ec9719ca23 100644 --- a/tests/Pimd/regtest-2/water-micro-helium.inp +++ b/tests/Pimd/regtest-2/water-micro-helium.inp @@ -1,85 +1,85 @@ &GLOBAL - PROJECT_NAME water-micro-helium - RUN_TYPE PINT - PRINT_LEVEL low + PRINT_LEVEL low + PROJECT_NAME water-micro-helium + RUN_TYPE PINT &END GLOBAL &MOTION &PINT - P 4 - PROC_PER_REPLICA 1 - NUM_STEPS 5 - DT 0.5 - NRESPA 2 - TEMP 7.5 - T_TOL 0.0 - TRANSFORMATION NORMAL - &NOSE - NNOS 3 - &END NOSE + DT 0.5 + NRESPA 2 + NUM_STEPS 5 + P 4 + PROC_PER_REPLICA 1 + TEMP 7.5 + TRANSFORMATION NORMAL + T_TOL 0.0 &HELIUM - PRESAMPLE T - SOLUTE_INTERACTION MWATER - POTENTIAL_FILE_NAME lj-test-pot.dat - COORD_INIT_TEMP -1 - SOLUTE_RADIUS 2 - NATOMS 5 - NBEADS 16 - NUM_ENV 5 - N_INNER 50 - N_OUTER 7 - SAMPLING_METHOD CEPERLEY + COORD_INIT_TEMP -1 + DROPLET_RADIUS 10 + NATOMS 5 + NBEADS 16 + NUM_ENV 5 + N_INNER 50 + N_OUTER 7 + PERIODIC F + POTENTIAL_FILE_NAME lj-test-pot.dat + PRESAMPLE T + SAMPLING_METHOD CEPERLEY + SOLUTE_INTERACTION MWATER + SOLUTE_RADIUS 2 &CEPERLEY - BISECTION 8 - MAX_PERM_CYCLE 1 + BISECTION 8 + MAX_PERM_CYCLE 1 &END CEPERLEY - PERIODIC F - DROPLET_RADIUS 10 &PRINT - &COORDINATES ON - &EACH - MD 1 - &END EACH - &END COORDINATES &ACTION ON &EACH - MD 1 + MD 1 &END EACH &END ACTION + &COORDINATES ON + &EACH + MD 1 + &END EACH + &END COORDINATES &END PRINT &END HELIUM + &NOSE + NNOS 3 + &END NOSE &END PINT &END MOTION &FORCE_EVAL - METHOD FIST + METHOD FIST &MM + &FORCEFIELD + PARMTYPE CHM + PARM_FILE_NAME ../../Fist/sample_pot/water.pot + &CHARGE + ATOM OT + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM HT + CHARGE 0.4238 + &END CHARGE + &END FORCEFIELD &POISSON &EWALD GMAX 25 &END EWALD &END POISSON - &FORCEFIELD - PARM_FILE_NAME ../../Fist/sample_pot/water.pot - PARMTYPE CHM - &CHARGE - ATOM OT - CHARGE -0.8476 - &END CHARGE - &CHARGE - ATOM HT - CHARGE 0.4238 - &END CHARGE - &END FORCEFIELD &END MM &SUBSYS &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE + ABC 8.0 8.0 8.0 + PERIODIC NONE &END CELL &TOPOLOGY - COORD_FILE_NAME ../../Fist/sample_pdb/water_1.pdb - COORD_FILE_FORMAT PDB + COORD_FILE_FORMAT PDB + COORD_FILE_NAME ../../Fist/sample_pdb/water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/Pimd/regtest-2/water_in_helium_nnp.inp b/tests/Pimd/regtest-2/water_in_helium_nnp.inp index 17732eb558..bbc3667fb7 100644 --- a/tests/Pimd/regtest-2/water_in_helium_nnp.inp +++ b/tests/Pimd/regtest-2/water_in_helium_nnp.inp @@ -1,104 +1,103 @@ &GLOBAL - PROJECT_NAME pwater-in-helium - RUN_TYPE PINT - PRINT_LEVEL low + PRINT_LEVEL low + PROJECT_NAME pwater-in-helium + RUN_TYPE PINT &END GLOBAL &MOTION &PINT - P 16 - PROC_PER_REPLICA 1 - NUM_STEPS 5 - DT 0.5 - NRESPA 1 - PROPAGATOR RPMD - HARM_INT EXACT - TEMP 7.5 - T_TOL 0.0 - TRANSFORMATION NORMAL + DT 0.5 + HARM_INT EXACT + NRESPA 1 + NUM_STEPS 5 + P 16 + PROC_PER_REPLICA 1 + PROPAGATOR RPMD + TEMP 7.5 + TRANSFORMATION NORMAL + T_TOL 0.0 + &HELIUM + CELL_SHAPE OCTAHEDRON + COORD_INIT_TEMP -1 + DROPLET_RADIUS 20 + GET_FORCES LAST + INOROT 80 + IROT 1000 + NATOMS 20 + NBEADS 16 + NUM_ENV 1 + PERIODIC F + POTENTIAL_FILE_NAME lj-test-pot.dat + SAMPLING_METHOD WORM + SOLUTE_INTERACTION NNP + &NNP + NNP_INPUT_FILE_NAME ./input.nn + SCALE_FILE_NAME ./scaling.data + &MODEL + WEIGHTS ./weights + &END MODEL + &SR_CUTOFF + ELEMENT H + RADIUS 1.25 + &END SR_CUTOFF + &SR_CUTOFF + ELEMENT O + RADIUS 2.05 + &END SR_CUTOFF + ! &PRINT + ! &EXTRAPOLATION + ! &END EXTRAPOLATION + ! &END PRINT + &END NNP + &WORM + ALLOW_OPEN T + CENTROID_DRMAX 0.2 + CENTROID_WEIGHT 5 + CRAWL_REPETITION 2 + CRAWL_WEIGHT 10 + HEAD_TAIL_WEIGHT 10 + OPEN_CLOSE_SCALE 100.0 + OPEN_CLOSE_WEIGHT 20 + SHOW_STATISTICS T + STAGING_L 5 + STAGING_WEIGHT 10 + SWAP_WEIGHT 100 + &END WORM + &END HELIUM &PILE &END PILE - &HELIUM - SOLUTE_INTERACTION NNP - POTENTIAL_FILE_NAME lj-test-pot.dat - COORD_INIT_TEMP -1 - GET_FORCES LAST - NATOMS 20 - NBEADS 16 - NUM_ENV 1 - INOROT 80 - IROT 1000 - PERIODIC F - CELL_SHAPE OCTAHEDRON - SAMPLING_METHOD WORM - DROPLET_RADIUS 20 - &WORM - CENTROID_DRMAX 0.2 - STAGING_L 5 - ALLOW_OPEN T - OPEN_CLOSE_SCALE 100.0 - SHOW_STATISTICS T - CENTROID_WEIGHT 5 - STAGING_WEIGHT 10 - OPEN_CLOSE_WEIGHT 20 - HEAD_TAIL_WEIGHT 10 - CRAWL_WEIGHT 10 - CRAWL_REPETITION 2 - SWAP_WEIGHT 100 - &END WORM - &NNP - NNP_INPUT_FILE_NAME ./input.nn - SCALE_FILE_NAME ./scaling.data - &MODEL - WEIGHTS ./weights - &END MODEL - &SR_CUTOFF - ELEMENT H - RADIUS 1.25 - &END SR_CUTOFF - &SR_CUTOFF - ELEMENT O - RADIUS 2.05 - &END SR_CUTOFF -! &PRINT -! &EXTRAPOLATION -! &END EXTRAPOLATION -! &END PRINT - &END NNP - &END HELIUM &END PINT &END MOTION &FORCE_EVAL - METHOD FIST + METHOD FIST &MM + &FORCEFIELD + PARMTYPE CHM + PARM_FILE_NAME ../../Fist/sample_pot/water.pot + &CHARGE + ATOM OT + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM HT + CHARGE 0.4238 + &END CHARGE + &END FORCEFIELD &POISSON &EWALD GMAX 25 &END EWALD &END POISSON - &FORCEFIELD - PARM_FILE_NAME ../../Fist/sample_pot/water.pot - PARMTYPE CHM - &CHARGE - ATOM OT - CHARGE -0.8476 - &END CHARGE - &CHARGE - ATOM HT - CHARGE 0.4238 - &END CHARGE - &END FORCEFIELD &END MM &SUBSYS &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE + ABC 8.0 8.0 8.0 + PERIODIC NONE &END CELL &TOPOLOGY - COORD_FILE_NAME ../../Fist/sample_pdb/water_1.pdb - COORD_FILE_FORMAT PDB + COORD_FILE_FORMAT PDB + COORD_FILE_NAME ../../Fist/sample_pdb/water_1.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QMMM/DFTB/regtest/epc_1.inp b/tests/QMMM/DFTB/regtest/epc_1.inp index 3d5a69f81d..c172d62635 100644 --- a/tests/QMMM/DFTB/regtest/epc_1.inp +++ b/tests/QMMM/DFTB/regtest/epc_1.inp @@ -1,15 +1,21 @@ +&GLOBAL + PROJECT wdftb + RUN_TYPE ENERGY_FORCE + TRACE OFF +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT &QS METHOD DFTB &DFTB - SELF_CONSISTENT T - DO_EWALD F - DISPERSION F + DISPERSION F + DO_EWALD F + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc &END PARAMETER &END DFTB &END QS @@ -19,8 +25,8 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -32,36 +38,31 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 &END EWALD &END POISSON &END MM &QMMM + ECOUPL POINT_CHARGE &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL POINT_CHARGE &QM_KIND H MM_INDEX 2 3 &END QM_KIND &QM_KIND O MM_INDEX 1 &END QM_KIND - &END + &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_2.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_2.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT wdftb - RUN_TYPE ENERGY_FORCE - TRACE OFF -&END GLOBAL diff --git a/tests/QMMM/DFTB/regtest/epc_2.inp b/tests/QMMM/DFTB/regtest/epc_2.inp index 9616a42341..9c739a6b18 100644 --- a/tests/QMMM/DFTB/regtest/epc_2.inp +++ b/tests/QMMM/DFTB/regtest/epc_2.inp @@ -1,15 +1,21 @@ +&GLOBAL + PROJECT wdftb + RUN_TYPE ENERGY_FORCE + TRACE OFF +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT &QS METHOD DFTB &DFTB - SELF_CONSISTENT T - DO_EWALD F - DISPERSION F + DISPERSION F + DO_EWALD F + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc &END PARAMETER &END DFTB &END QS @@ -19,8 +25,8 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -37,29 +43,24 @@ &END POISSON &END MM &QMMM + ECOUPL POINT_CHARGE &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL POINT_CHARGE &QM_KIND H MM_INDEX 2 3 &END QM_KIND &QM_KIND O MM_INDEX 1 &END QM_KIND - &END + &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_2.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_2.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT wdftb - RUN_TYPE ENERGY_FORCE - TRACE OFF -&END GLOBAL diff --git a/tests/QMMM/DFTB/regtest/epc_3.inp b/tests/QMMM/DFTB/regtest/epc_3.inp index be83884ded..4e18c48c29 100644 --- a/tests/QMMM/DFTB/regtest/epc_3.inp +++ b/tests/QMMM/DFTB/regtest/epc_3.inp @@ -1,15 +1,21 @@ +&GLOBAL + PROJECT wdftb + RUN_TYPE ENERGY_FORCE + TRACE OFF +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT &QS METHOD DFTB &DFTB - SELF_CONSISTENT F - DO_EWALD F - DISPERSION F + DISPERSION F + DO_EWALD F + SELF_CONSISTENT F &PARAMETER - PARAM_FILE_PATH DFTB/nonscc - PARAM_FILE_NAME nonscc_parameter + PARAM_FILE_NAME nonscc_parameter + PARAM_FILE_PATH DFTB/nonscc &END PARAMETER &END DFTB &END QS @@ -19,8 +25,8 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -32,36 +38,31 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 &END EWALD &END POISSON &END MM &QMMM + ECOUPL POINT_CHARGE &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL POINT_CHARGE &QM_KIND H MM_INDEX 2 3 &END QM_KIND &QM_KIND O MM_INDEX 1 &END QM_KIND - &END + &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_2.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_2.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT wdftb - RUN_TYPE ENERGY_FORCE - TRACE OFF -&END GLOBAL diff --git a/tests/QMMM/DFTB/regtest/epc_4.inp b/tests/QMMM/DFTB/regtest/epc_4.inp index 1b91faeb1a..f9c6bb3827 100644 --- a/tests/QMMM/DFTB/regtest/epc_4.inp +++ b/tests/QMMM/DFTB/regtest/epc_4.inp @@ -1,15 +1,21 @@ +&GLOBAL + PROJECT wdftb + RUN_TYPE ENERGY_FORCE + TRACE OFF +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT &QS METHOD DFTB &DFTB - SELF_CONSISTENT T - DO_EWALD F - DISPERSION F + DISPERSION F + DO_EWALD F + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc &END PARAMETER &END DFTB &END QS @@ -19,8 +25,8 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -32,22 +38,22 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 &END EWALD &END POISSON &END MM &QMMM + ECOUPL POINT_CHARGE &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL POINT_CHARGE &PERIODIC &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 &END EWALD &END POISSON @@ -58,19 +64,14 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - &END + &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_2.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_2.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT wdftb - RUN_TYPE ENERGY_FORCE - TRACE OFF -&END GLOBAL diff --git a/tests/QMMM/DFTB/regtest/fdeb_1.inp b/tests/QMMM/DFTB/regtest/fdeb_1.inp index 55b8c501a2..531dacc8dc 100644 --- a/tests/QMMM/DFTB/regtest/fdeb_1.inp +++ b/tests/QMMM/DFTB/regtest/fdeb_1.inp @@ -1,21 +1,33 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT test + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + EPS_NO_ERROR_CHECK 5.E-5 +&END DEBUG + &FORCE_EVAL METHOD QMMM &DFT &QS METHOD DFTB &DFTB - SELF_CONSISTENT F - DO_EWALD F - DISPERSION F + DISPERSION F + DO_EWALD F + SELF_CONSISTENT F &PARAMETER - PARAM_FILE_PATH DFTB/nonscc - PARAM_FILE_NAME nonscc_parameter + PARAM_FILE_NAME nonscc_parameter + PARAM_FILE_PATH DFTB/nonscc &END PARAMETER - &END + &END DFTB &END QS &SCF - SCF_GUESS MOPAC EPS_SCF 1.E-8 + SCF_GUESS MOPAC &END SCF &END DFT &MM @@ -40,40 +52,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE SPME ALPHA .44 + EWALD_TYPE SPME GMAX 42 &END EWALD &END POISSON &END MM &QMMM + CENTER SETUP_ONLY + ECOUPL COULOMB + NOCOMPATIBILITY &CELL ABC 8.0 8.0 8.0 &END CELL - ECOUPL COULOMB - CENTER SETUP_ONLY - NOCOMPATIBILITY &MM_KIND H RADIUS 0.44 &END MM_KIND @@ -81,10 +93,10 @@ RADIUS 0.78 &END MM_KIND &QM_KIND H - MM_INDEX 2 3 + MM_INDEX 2 3 &END QM_KIND &QM_KIND O - MM_INDEX 1 + MM_INDEX 1 &END QM_KIND &END QMMM &SUBSYS @@ -92,27 +104,17 @@ ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.507990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.507990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &TOPOLOGY &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT test - PRINT_LEVEL LOW - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG - DEBUG_FORCES T - DEBUG_STRESS_TENSOR F - EPS_NO_ERROR_CHECK 5.E-5 -&END diff --git a/tests/QMMM/DFTB/regtest/fdeb_2.inp b/tests/QMMM/DFTB/regtest/fdeb_2.inp index 1cf93bf159..461c68462e 100644 --- a/tests/QMMM/DFTB/regtest/fdeb_2.inp +++ b/tests/QMMM/DFTB/regtest/fdeb_2.inp @@ -1,21 +1,33 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT test + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + EPS_NO_ERROR_CHECK 5.E-5 +&END DEBUG + &FORCE_EVAL METHOD QMMM &DFT &QS METHOD DFTB &DFTB - SELF_CONSISTENT T - DO_EWALD F - DISPERSION F + DISPERSION F + DO_EWALD F + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc &END PARAMETER - &END + &END DFTB &END QS &SCF - SCF_GUESS MOPAC EPS_SCF 1.E-8 + SCF_GUESS MOPAC &END SCF &END DFT &MM @@ -40,40 +52,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE SPME ALPHA .44 + EWALD_TYPE SPME GMAX 42 &END EWALD &END POISSON &END MM &QMMM + CENTER SETUP_ONLY + ECOUPL COULOMB + NOCOMPATIBILITY &CELL ABC 8.0 8.0 8.0 &END CELL - ECOUPL COULOMB - CENTER SETUP_ONLY - NOCOMPATIBILITY &MM_KIND H RADIUS 0.44 &END MM_KIND @@ -81,10 +93,10 @@ RADIUS 0.78 &END MM_KIND &QM_KIND H - MM_INDEX 2 3 + MM_INDEX 2 3 &END QM_KIND &QM_KIND O - MM_INDEX 1 + MM_INDEX 1 &END QM_KIND &END QMMM &SUBSYS @@ -92,27 +104,17 @@ ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.507990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.507990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &TOPOLOGY &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT test - PRINT_LEVEL LOW - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG - DEBUG_FORCES T - DEBUG_STRESS_TENSOR F - EPS_NO_ERROR_CHECK 5.E-5 -&END diff --git a/tests/QMMM/DFTB/regtest/fdeb_3.inp b/tests/QMMM/DFTB/regtest/fdeb_3.inp index 6fc9be543d..e459620d0d 100644 --- a/tests/QMMM/DFTB/regtest/fdeb_3.inp +++ b/tests/QMMM/DFTB/regtest/fdeb_3.inp @@ -1,21 +1,33 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT test + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + EPS_NO_ERROR_CHECK 5.E-4 +&END DEBUG + &FORCE_EVAL METHOD QMMM &DFT &QS METHOD DFTB &DFTB - SELF_CONSISTENT F - DO_EWALD F - DISPERSION F + DISPERSION F + DO_EWALD F + SELF_CONSISTENT F &PARAMETER - PARAM_FILE_PATH DFTB/nonscc - PARAM_FILE_NAME nonscc_parameter + PARAM_FILE_NAME nonscc_parameter + PARAM_FILE_PATH DFTB/nonscc &END PARAMETER - &END + &END DFTB &END QS &SCF - SCF_GUESS MOPAC EPS_SCF 1.E-8 + SCF_GUESS MOPAC &END SCF &END DFT &MM @@ -40,40 +52,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE NONE ALPHA .44 + EWALD_TYPE NONE GMAX 42 &END EWALD &END POISSON &END MM &QMMM + CENTER SETUP_ONLY + ECOUPL POINT_CHARGE + NOCOMPATIBILITY &CELL ABC 8.0 8.0 8.0 &END CELL - ECOUPL POINT_CHARGE - CENTER SETUP_ONLY - NOCOMPATIBILITY &MM_KIND H RADIUS 0.44 &END MM_KIND @@ -81,10 +93,10 @@ RADIUS 0.78 &END MM_KIND &QM_KIND H - MM_INDEX 2 3 + MM_INDEX 2 3 &END QM_KIND &QM_KIND O - MM_INDEX 1 + MM_INDEX 1 &END QM_KIND &END QMMM &SUBSYS @@ -92,27 +104,17 @@ ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.507990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.507990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &TOPOLOGY &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT test - PRINT_LEVEL LOW - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG - DEBUG_FORCES T - DEBUG_STRESS_TENSOR F - EPS_NO_ERROR_CHECK 5.E-4 -&END diff --git a/tests/QMMM/DFTB/regtest/fdeb_4.inp b/tests/QMMM/DFTB/regtest/fdeb_4.inp index f0f909fc99..0e8e8db955 100644 --- a/tests/QMMM/DFTB/regtest/fdeb_4.inp +++ b/tests/QMMM/DFTB/regtest/fdeb_4.inp @@ -1,21 +1,33 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT test + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + EPS_NO_ERROR_CHECK 5.E-4 +&END DEBUG + &FORCE_EVAL METHOD QMMM &DFT &QS METHOD DFTB &DFTB - SELF_CONSISTENT F - DO_EWALD F - DISPERSION F + DISPERSION F + DO_EWALD F + SELF_CONSISTENT F &PARAMETER - PARAM_FILE_PATH DFTB/nonscc - PARAM_FILE_NAME nonscc_parameter + PARAM_FILE_NAME nonscc_parameter + PARAM_FILE_PATH DFTB/nonscc &END PARAMETER - &END + &END DFTB &END QS &SCF - SCF_GUESS MOPAC EPS_SCF 1.E-8 + SCF_GUESS MOPAC &END SCF &END DFT &MM @@ -40,40 +52,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE SPME ALPHA .44 + EWALD_TYPE SPME GMAX 42 &END EWALD &END POISSON &END MM &QMMM + CENTER SETUP_ONLY + ECOUPL POINT_CHARGE + NOCOMPATIBILITY &CELL ABC 8.0 8.0 8.0 &END CELL - ECOUPL POINT_CHARGE - CENTER SETUP_ONLY - NOCOMPATIBILITY &MM_KIND H RADIUS 0.44 &END MM_KIND @@ -81,10 +93,10 @@ RADIUS 0.78 &END MM_KIND &QM_KIND H - MM_INDEX 2 3 + MM_INDEX 2 3 &END QM_KIND &QM_KIND O - MM_INDEX 1 + MM_INDEX 1 &END QM_KIND &END QMMM &SUBSYS @@ -92,27 +104,17 @@ ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.507990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.507990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &TOPOLOGY &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT test - PRINT_LEVEL LOW - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG - DEBUG_FORCES T - DEBUG_STRESS_TENSOR F - EPS_NO_ERROR_CHECK 5.E-4 -&END diff --git a/tests/QMMM/DFTB/regtest/fdeb_5.inp b/tests/QMMM/DFTB/regtest/fdeb_5.inp index a6081cc297..924ac7ffed 100644 --- a/tests/QMMM/DFTB/regtest/fdeb_5.inp +++ b/tests/QMMM/DFTB/regtest/fdeb_5.inp @@ -1,21 +1,33 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT test + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + EPS_NO_ERROR_CHECK 5.E-4 +&END DEBUG + &FORCE_EVAL METHOD QMMM &DFT &QS METHOD DFTB &DFTB - SELF_CONSISTENT T - DO_EWALD F - DISPERSION F + DISPERSION F + DO_EWALD F + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc &END PARAMETER - &END + &END DFTB &END QS &SCF - SCF_GUESS MOPAC EPS_SCF 1.E-8 + SCF_GUESS MOPAC &END SCF &END DFT &MM @@ -40,40 +52,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE NONE ALPHA .44 + EWALD_TYPE NONE GMAX 42 &END EWALD &END POISSON &END MM &QMMM + CENTER SETUP_ONLY + ECOUPL POINT_CHARGE + NOCOMPATIBILITY &CELL ABC 8.0 8.0 8.0 &END CELL - ECOUPL POINT_CHARGE - CENTER SETUP_ONLY - NOCOMPATIBILITY &MM_KIND H RADIUS 0.44 &END MM_KIND @@ -81,10 +93,10 @@ RADIUS 0.78 &END MM_KIND &QM_KIND H - MM_INDEX 2 3 + MM_INDEX 2 3 &END QM_KIND &QM_KIND O - MM_INDEX 1 + MM_INDEX 1 &END QM_KIND &END QMMM &SUBSYS @@ -92,27 +104,17 @@ ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.507990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.507990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &TOPOLOGY &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT test - PRINT_LEVEL LOW - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG - DEBUG_FORCES T - DEBUG_STRESS_TENSOR F - EPS_NO_ERROR_CHECK 5.E-4 -&END diff --git a/tests/QMMM/DFTB/regtest/fdeb_6.inp b/tests/QMMM/DFTB/regtest/fdeb_6.inp index 89809ef744..5d75ec404d 100644 --- a/tests/QMMM/DFTB/regtest/fdeb_6.inp +++ b/tests/QMMM/DFTB/regtest/fdeb_6.inp @@ -1,21 +1,33 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT test + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + EPS_NO_ERROR_CHECK 5.E-4 +&END DEBUG + &FORCE_EVAL METHOD QMMM &DFT &QS METHOD DFTB &DFTB - SELF_CONSISTENT T - DO_EWALD F - DISPERSION F + DISPERSION F + DO_EWALD F + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc &END PARAMETER - &END + &END DFTB &END QS &SCF - SCF_GUESS MOPAC EPS_SCF 1.E-8 + SCF_GUESS MOPAC &END SCF &END DFT &MM @@ -40,40 +52,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE SPME ALPHA .44 + EWALD_TYPE SPME GMAX 42 &END EWALD &END POISSON &END MM &QMMM + CENTER SETUP_ONLY + ECOUPL POINT_CHARGE + NOCOMPATIBILITY &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL POINT_CHARGE - CENTER SETUP_ONLY - NOCOMPATIBILITY &MM_KIND H RADIUS 0.44 &END MM_KIND @@ -81,10 +93,10 @@ RADIUS 0.78 &END MM_KIND &QM_KIND H - MM_INDEX 2 3 + MM_INDEX 2 3 &END QM_KIND &QM_KIND O - MM_INDEX 1 + MM_INDEX 1 &END QM_KIND &END QMMM &SUBSYS @@ -92,27 +104,17 @@ ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.507990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.507990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &TOPOLOGY &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT test - PRINT_LEVEL LOW - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG - DEBUG_FORCES T - DEBUG_STRESS_TENSOR F - EPS_NO_ERROR_CHECK 5.E-4 -&END diff --git a/tests/QMMM/DFTB/regtest/fdeb_7.inp b/tests/QMMM/DFTB/regtest/fdeb_7.inp index cc5ee75050..a17593bd0f 100644 --- a/tests/QMMM/DFTB/regtest/fdeb_7.inp +++ b/tests/QMMM/DFTB/regtest/fdeb_7.inp @@ -1,21 +1,33 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT test + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + EPS_NO_ERROR_CHECK 5.0E-4 +&END DEBUG + &FORCE_EVAL METHOD QMMM &DFT &QS METHOD DFTB &DFTB - SELF_CONSISTENT T - DO_EWALD F - DISPERSION F + DISPERSION F + DO_EWALD F + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc &END PARAMETER - &END + &END DFTB &END QS &SCF - SCF_GUESS MOPAC EPS_SCF 1.E-10 + SCF_GUESS MOPAC &END SCF &END DFT &MM @@ -40,60 +52,60 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE SPME ALPHA .44 + EWALD_TYPE SPME GMAX 42 &END EWALD &END POISSON &END MM &QMMM + CENTER SETUP_ONLY + ECOUPL POINT_CHARGE + NOCOMPATIBILITY &CELL ABC 8.0 8.0 8.0 &END CELL - ECOUPL POINT_CHARGE - CENTER SETUP_ONLY - NOCOMPATIBILITY - &PERIODIC - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA .44 - GMAX 21 - &END EWALD - &END POISSON - &END PERIODIC &MM_KIND H RADIUS 0.44 &END MM_KIND &MM_KIND O RADIUS 0.78 &END MM_KIND + &PERIODIC + &POISSON + &EWALD + ALPHA .44 + EWALD_TYPE SPME + GMAX 21 + &END EWALD + &END POISSON + &END PERIODIC &QM_KIND H - MM_INDEX 2 3 + MM_INDEX 2 3 &END QM_KIND &QM_KIND O - MM_INDEX 1 + MM_INDEX 1 &END QM_KIND &END QMMM &SUBSYS @@ -101,27 +113,17 @@ ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.507990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.507990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &TOPOLOGY &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT test - PRINT_LEVEL LOW - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG - DEBUG_FORCES T - DEBUG_STRESS_TENSOR F - EPS_NO_ERROR_CHECK 5.0E-4 -&END diff --git a/tests/QMMM/DFTB/regtest/wdim_nonscc.inp b/tests/QMMM/DFTB/regtest/wdim_nonscc.inp index 46ba69ee6f..4aa1a3d7b5 100644 --- a/tests/QMMM/DFTB/regtest/wdim_nonscc.inp +++ b/tests/QMMM/DFTB/regtest/wdim_nonscc.inp @@ -1,15 +1,21 @@ +&GLOBAL + PROJECT wdftb + RUN_TYPE ENERGY_FORCE + TRACE OFF +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT &QS METHOD DFTB &DFTB - SELF_CONSISTENT F - DO_EWALD F - DISPERSION F + DISPERSION F + DO_EWALD F + SELF_CONSISTENT F &PARAMETER - PARAM_FILE_PATH DFTB/nonscc - PARAM_FILE_NAME nonscc_parameter + PARAM_FILE_NAME nonscc_parameter + PARAM_FILE_PATH DFTB/nonscc &END PARAMETER &END DFTB &END QS @@ -19,8 +25,8 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -32,36 +38,31 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 &END EWALD &END POISSON &END MM &QMMM + ECOUPL COULOMB &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL COULOMB &QM_KIND H MM_INDEX 2 3 &END QM_KIND &QM_KIND O MM_INDEX 1 &END QM_KIND - &END + &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_2.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_2.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT wdftb - RUN_TYPE ENERGY_FORCE - TRACE OFF -&END GLOBAL diff --git a/tests/QMMM/DFTB/regtest/wdim_scc.inp b/tests/QMMM/DFTB/regtest/wdim_scc.inp index bd051a3f59..ac40fec6ee 100644 --- a/tests/QMMM/DFTB/regtest/wdim_scc.inp +++ b/tests/QMMM/DFTB/regtest/wdim_scc.inp @@ -1,15 +1,21 @@ +&GLOBAL + PROJECT wdftb + RUN_TYPE ENERGY_FORCE + TRACE OFF +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT &QS METHOD DFTB &DFTB - SELF_CONSISTENT T - DO_EWALD F - DISPERSION F + DISPERSION F + DO_EWALD F + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc &END PARAMETER &END DFTB &END QS @@ -19,8 +25,8 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -32,36 +38,31 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 &END EWALD &END POISSON &END MM &QMMM + ECOUPL COULOMB &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL COULOMB &QM_KIND H MM_INDEX 2 3 &END QM_KIND &QM_KIND O MM_INDEX 1 &END QM_KIND - &END + &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_2.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_2.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT wdftb - RUN_TYPE ENERGY_FORCE - TRACE OFF -&END GLOBAL diff --git a/tests/QMMM/DFTB/regtest/wdimmc_nonscc.inp b/tests/QMMM/DFTB/regtest/wdimmc_nonscc.inp index 3ca619c78b..5e051a94f5 100644 --- a/tests/QMMM/DFTB/regtest/wdimmc_nonscc.inp +++ b/tests/QMMM/DFTB/regtest/wdimmc_nonscc.inp @@ -1,15 +1,21 @@ +&GLOBAL + PROJECT wdftb + RUN_TYPE ENERGY_FORCE + TRACE OFF +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT &QS METHOD DFTB &DFTB - SELF_CONSISTENT F - DO_EWALD F - DISPERSION F + DISPERSION F + DO_EWALD F + SELF_CONSISTENT F &PARAMETER - PARAM_FILE_PATH DFTB/nonscc - PARAM_FILE_NAME nonscc_parameter + PARAM_FILE_NAME nonscc_parameter + PARAM_FILE_PATH DFTB/nonscc &END PARAMETER &END DFTB &END QS @@ -19,8 +25,8 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -32,36 +38,31 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 &END EWALD &END POISSON &END MM &QMMM + ECOUPL NONE &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL NONE &QM_KIND H MM_INDEX 2 3 &END QM_KIND &QM_KIND O MM_INDEX 1 &END QM_KIND - &END + &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_2.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_2.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT wdftb - RUN_TYPE ENERGY_FORCE - TRACE OFF -&END GLOBAL diff --git a/tests/QMMM/DFTB/regtest/wdimmc_scc.inp b/tests/QMMM/DFTB/regtest/wdimmc_scc.inp index 9bad5da610..d3d37dd1a6 100644 --- a/tests/QMMM/DFTB/regtest/wdimmc_scc.inp +++ b/tests/QMMM/DFTB/regtest/wdimmc_scc.inp @@ -1,15 +1,21 @@ +&GLOBAL + PROJECT wdftb + RUN_TYPE ENERGY_FORCE + TRACE OFF +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT &QS METHOD DFTB &DFTB - SELF_CONSISTENT T - DO_EWALD F - DISPERSION F + DISPERSION F + DO_EWALD F + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc &END PARAMETER &END DFTB &END QS @@ -19,8 +25,8 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -32,36 +38,31 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 &END EWALD &END POISSON &END MM &QMMM + ECOUPL NONE &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL NONE &QM_KIND H MM_INDEX 2 3 &END QM_KIND &QM_KIND O MM_INDEX 1 &END QM_KIND - &END + &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_2.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_2.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT wdftb - RUN_TYPE ENERGY_FORCE - TRACE OFF -&END GLOBAL diff --git a/tests/QMMM/QS/Ar-qmmm.inp b/tests/QMMM/QS/Ar-qmmm.inp index 75a38fc0da..2ff23a4136 100644 --- a/tests/QMMM/QS/Ar-qmmm.inp +++ b/tests/QMMM/QS/Ar-qmmm.inp @@ -1,3 +1,17 @@ +&GLOBAL + PROJECT ar108 + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 85.0 + TIMESTEP 5. + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -19,15 +33,15 @@ &MM &FORCEFIELD &CHARGE - ATOM Ar - CHARGE 0.0 - &END + ATOM Ar + CHARGE 0.0 + &END CHARGE &NONBONDED &LENNARD-JONES - atoms Ar Ar + ATOMS Ar Ar EPSILON 119.8 - SIGMA 3.405 RCUT 8.4 + SIGMA 3.405 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD @@ -37,119 +51,128 @@ &END EWALD &END POISSON &END MM + &QMMM + NOCOMPATIBILITY + &CELL + ABC 8.0 8.0 8.0 + &END CELL + &QM_KIND He + MM_INDEX 49 105 + &END QM_KIND + &END QMMM &SUBSYS &CELL ABC 17.1580 17.158 17.158 &END CELL &COORD - Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 - Ar 1.53007304829383051 9.28528179040142554 11.1777824543317941 - Ar 11.9910225119590699 -7.48825329565798015 -9.96545306345559823 - Ar -12.6782400030290496 -3.34105872014234606 4.07471097818485806 - Ar -1.77046254278594462 -0.232459464264201887 13.2012946017273016 - Ar 8.01761371186688443 -2.57249587730733298 -4.12720554747711432 - Ar 8.57849517232300052 4.01396664624232002 5.57368821983998419 - Ar -3.89200679277030925 -10.2930917801117356 -6.98640232289045482 - Ar -3.35457160564444568 -16.1119619276890056 16.1358515626317427 - Ar 9.78957155103081966 -16.2628264194939263 -5.69790857071688350 - Ar 0.505143495414835719 -4.22978415759568183 12.4854171634357307 - Ar 15.5632243939617503 -7.98048905093276240 2.20994708545912832 - Ar -5.40741643995084953 -2.64764457113743079 -0.681485212640798199 - Ar -0.983719068448489081E-01 -1.73674004862212694 -7.11915545117132265 - Ar 7.52655781331927187 -5.52969969672439632 -12.8886150439489313 - Ar -5.45655410995716128 0.564445754429787061 2.03902510096247536 - Ar -11.8590998267164665 3.40407446386207724 3.72687933934436399 - Ar 16.7175362589401821 -7.47132377347522780 -1.02274476672697889 - Ar -20.4572129717055340 -5.73700807719791683 4.81845086375497811 - Ar 14.8485522289272627 -1.41608633045414667 -16.0839111490847451 - Ar 8.04379470511429595 -8.14033814842439263 -4.75543123809189261 - Ar 12.2738439612049568 -1.70589834674486429 12.9622486199573572 - Ar -0.421851806372696092 -11.1177490353157999 20.4545363332536283 - Ar 2.28194341698637571 5.92083917539752136 -11.1732449877738436 - Ar -13.9648466918215064 8.77923885764231926 8.07373370482465091 - Ar -10.3147439499058429 6.38529561240966004 -15.3411964215061527 - Ar -2.71899964647918457 -21.4890074469143855 10.8678096818980006 - Ar -17.7923879123397271 -10.7840901151121251 -4.83954996524571968 - Ar 5.23494138507746420 -6.79222906792632841 -6.07187690814296133 - Ar 3.52448750638480446 -10.1225951872349782 2.96829048662758721 - Ar -16.1586602901979361 -5.18274316385346445 8.57072694078649455 - Ar -5.80982824422251287 4.32640193501643733 2.55599101868223322 - Ar 6.29160109084684382 27.5741337288405717 15.0246410590392632 - Ar -3.18741711710350684 23.2996469099840624 -16.8034854143018748 - Ar -4.20225755039435622 9.36037725943080190 16.5891306154890081 - Ar -7.64392908749747946 -9.52432384411045341 -29.8228731471089645 - Ar 0.545352525792712428 13.9240554617015260 -0.383786780333776500 - Ar -5.27432886808646906 -5.53813781787395865 -20.3014703747109415 - Ar 22.9921850152838871 6.78619371666398941 -1.98289905290632484 - Ar 19.7720034229251880 -10.2373337687313679 -3.33081818566269172 - Ar 0.156776902886395425 6.59630118110908725 8.90749062505743083 - Ar 5.57937381862174053 0.233106223140015806 1.02752287819280941 - Ar -3.64343561800208793 3.96448881012491006 25.8752124557059595 - Ar -0.248491698112870391 20.4489725648023182 -2.51220445353457666 - Ar 2.93626708600658270 0.859812213376437984 9.96743307236779508 - Ar 3.30384315693043895 -2.92421266591109408 -6.34927042371499883 - Ar -6.15490235244551265 -6.84961480075890883 -6.46204144605644260 - Ar -23.2388291761596619 -28.1213094673208666 7.13721047187827917 - Ar 4.11526291325474780 2.71564143367947342 -0.852030043744060328 - Ar 14.6194148692240713 2.80815182256426210 1.93601975975151541 - Ar 18.9667954753247869 16.5700888519293095 13.3423444868082761 - Ar -28.6124161416877705 2.84353637083477562 -9.23601973326721648 - Ar -5.97004594556101331 -16.2230172568109978 -9.22928061840017477 - Ar 10.0481077882725955 16.3854819569745231 5.12578711346205651 - Ar -7.22508507825336643 6.34615422233080650 -0.680757463730119028 - Ar -12.0138912984383506 -10.4653110276797570 -6.43434787584580103 - Ar -8.53169926903037457 12.8976589212818862 -0.890361252446473683 - Ar -25.3700692950848676 3.33119906434656077 -7.93917685683272722 - Ar 2.90163480643285920 -12.9668181360039672 -7.94907759259854707 - Ar -13.5963940986222074 11.9896580951935974 -3.55068754869933789 - Ar 13.1416029517342476 4.97143783446568488 -3.50841252726170705 - Ar -13.3295460955805254 16.0410015777677764 7.05282797577515375 - Ar -4.15068335494176122 -19.5111913798076593 21.0255971827539376 - Ar -8.42944270819351793 16.3065160593537009 -18.2887817284733885 - Ar 0.788636333898691255 9.59016836817029095 22.1772606194495872 - Ar -2.92606778628861974 -7.97408054890791007 -21.3519900334304964 - Ar -6.39959865978756426 -4.56280461803643256 2.75533571094951402 - Ar -4.04423878093174860 -14.9275965394452506 -5.58561473738824965 - Ar -27.8524912514281482 0.802052180719123098 -3.02663789713126441 - Ar -2.83966529645897792 7.11627121253196915 6.18547332762273783 - Ar -8.68327887612401739 -6.67088300493855879 -9.15815450219801264 - Ar -11.9620847111198501 -2.20956249614563038 -1.83979975374852245 - Ar 22.6848553724304907 12.2047209420099971 1.01238797839832362 - Ar 6.29501012040417507 -0.769712471349173866 -6.91454332254278281 - Ar 3.49995546789933476 -8.00704920137973453 -0.426526631939732892 - Ar 0.385154812289867643 17.8769740351009112 -17.4065226240143041 - Ar 21.2288869131365736 10.2327102035561044 -13.0872200859088803 - Ar 1.22082587001210396 5.83597435065779457 16.8450099266840283 - Ar -7.08754036219628425 6.03412971863339109 -22.3251445579668015 - Ar -0.244265849036998037E-01 17.4693605251376454 7.37116730966604194 - Ar 15.0981822679441553 9.88940516251130397 -8.49382740142986670 - Ar -6.57877688336587152 -15.0484532074656290 14.7230359830473887 - Ar -2.22666666633409394 -4.18421900331013674 -2.47007887105670587 - Ar 5.20621069851729867 -22.6565181989138011 7.39475674805799521 - Ar -8.85828800414884299 -2.47510661993999781 2.35441398531938617 - Ar 6.75202354538700167 0.430391383628436597 5.43492495261394382 - Ar 11.9263127546080856 8.13267254152258445 2.40081132956567966 - Ar -14.5507562394484040 -0.471540677239574602 -13.7058431104765983 - Ar 14.1157692422228553 -2.98968593175088149 24.6842798176059546 - Ar -3.35107336204723527 -0.681362546744063047 -7.37039916831594510 - Ar 7.79269876443546838 3.30687615091469800 -0.732378021069576002E-01 - Ar -1.13289059102623746 -17.1672835835708497 -12.9126466371968966 - Ar -9.21054349522787241 -10.4846510042527843 -8.38485797788161591 - Ar -6.47848777956778044 -3.90736653076878993 -10.6499668409808841 - Ar 0.987874979233200667 13.7363585340729077 5.07209659800543733 - Ar 8.86097814789463278 9.96103887786039799 1.09373795795780060 - Ar -6.58068766844202013 -20.4019345282015756 -7.28935608176262662 - Ar -0.448977062720621045 19.5862520159664086 11.0351198968750293 - Ar 7.36056937465398153 -2.69594281683156067 7.26081874603436361 - Ar 13.8791344546872004 12.1903465249438128 1.24889885444881155 - Ar -3.65782753722175302 19.7829061761924159 -11.8161510229542408 - Ar 1.49729450944005649 -5.39289977250827679 1.92445849672255198 - Ar 18.5861605633917577 3.00868366398259690 2.06440131010935168 - Ar 6.20730767975507014 -9.47418398815358032 5.54930507752316249 - Ar 3.65054837888884753 3.43181054126032858 -4.31160813615129435 - Ar 2.67862616463048520 2.29300605146530545 5.98502962150055051 - Ar 24.5113122275150914 4.00733170976478448 13.1412501215423774 - Ar -0.600233262008137092 3.62825631372324597 6.38411284716526772 + Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 + Ar 1.53007304829383051 9.28528179040142554 11.1777824543317941 + Ar 11.9910225119590699 -7.48825329565798015 -9.96545306345559823 + Ar -12.6782400030290496 -3.34105872014234606 4.07471097818485806 + Ar -1.77046254278594462 -0.232459464264201887 13.2012946017273016 + Ar 8.01761371186688443 -2.57249587730733298 -4.12720554747711432 + Ar 8.57849517232300052 4.01396664624232002 5.57368821983998419 + Ar -3.89200679277030925 -10.2930917801117356 -6.98640232289045482 + Ar -3.35457160564444568 -16.1119619276890056 16.1358515626317427 + Ar 9.78957155103081966 -16.2628264194939263 -5.69790857071688350 + Ar 0.505143495414835719 -4.22978415759568183 12.4854171634357307 + Ar 15.5632243939617503 -7.98048905093276240 2.20994708545912832 + Ar -5.40741643995084953 -2.64764457113743079 -0.681485212640798199 + Ar -0.983719068448489081E-01 -1.73674004862212694 -7.11915545117132265 + Ar 7.52655781331927187 -5.52969969672439632 -12.8886150439489313 + Ar -5.45655410995716128 0.564445754429787061 2.03902510096247536 + Ar -11.8590998267164665 3.40407446386207724 3.72687933934436399 + Ar 16.7175362589401821 -7.47132377347522780 -1.02274476672697889 + Ar -20.4572129717055340 -5.73700807719791683 4.81845086375497811 + Ar 14.8485522289272627 -1.41608633045414667 -16.0839111490847451 + Ar 8.04379470511429595 -8.14033814842439263 -4.75543123809189261 + Ar 12.2738439612049568 -1.70589834674486429 12.9622486199573572 + Ar -0.421851806372696092 -11.1177490353157999 20.4545363332536283 + Ar 2.28194341698637571 5.92083917539752136 -11.1732449877738436 + Ar -13.9648466918215064 8.77923885764231926 8.07373370482465091 + Ar -10.3147439499058429 6.38529561240966004 -15.3411964215061527 + Ar -2.71899964647918457 -21.4890074469143855 10.8678096818980006 + Ar -17.7923879123397271 -10.7840901151121251 -4.83954996524571968 + Ar 5.23494138507746420 -6.79222906792632841 -6.07187690814296133 + Ar 3.52448750638480446 -10.1225951872349782 2.96829048662758721 + Ar -16.1586602901979361 -5.18274316385346445 8.57072694078649455 + Ar -5.80982824422251287 4.32640193501643733 2.55599101868223322 + Ar 6.29160109084684382 27.5741337288405717 15.0246410590392632 + Ar -3.18741711710350684 23.2996469099840624 -16.8034854143018748 + Ar -4.20225755039435622 9.36037725943080190 16.5891306154890081 + Ar -7.64392908749747946 -9.52432384411045341 -29.8228731471089645 + Ar 0.545352525792712428 13.9240554617015260 -0.383786780333776500 + Ar -5.27432886808646906 -5.53813781787395865 -20.3014703747109415 + Ar 22.9921850152838871 6.78619371666398941 -1.98289905290632484 + Ar 19.7720034229251880 -10.2373337687313679 -3.33081818566269172 + Ar 0.156776902886395425 6.59630118110908725 8.90749062505743083 + Ar 5.57937381862174053 0.233106223140015806 1.02752287819280941 + Ar -3.64343561800208793 3.96448881012491006 25.8752124557059595 + Ar -0.248491698112870391 20.4489725648023182 -2.51220445353457666 + Ar 2.93626708600658270 0.859812213376437984 9.96743307236779508 + Ar 3.30384315693043895 -2.92421266591109408 -6.34927042371499883 + Ar -6.15490235244551265 -6.84961480075890883 -6.46204144605644260 + Ar -23.2388291761596619 -28.1213094673208666 7.13721047187827917 + Ar 4.11526291325474780 2.71564143367947342 -0.852030043744060328 + Ar 14.6194148692240713 2.80815182256426210 1.93601975975151541 + Ar 18.9667954753247869 16.5700888519293095 13.3423444868082761 + Ar -28.6124161416877705 2.84353637083477562 -9.23601973326721648 + Ar -5.97004594556101331 -16.2230172568109978 -9.22928061840017477 + Ar 10.0481077882725955 16.3854819569745231 5.12578711346205651 + Ar -7.22508507825336643 6.34615422233080650 -0.680757463730119028 + Ar -12.0138912984383506 -10.4653110276797570 -6.43434787584580103 + Ar -8.53169926903037457 12.8976589212818862 -0.890361252446473683 + Ar -25.3700692950848676 3.33119906434656077 -7.93917685683272722 + Ar 2.90163480643285920 -12.9668181360039672 -7.94907759259854707 + Ar -13.5963940986222074 11.9896580951935974 -3.55068754869933789 + Ar 13.1416029517342476 4.97143783446568488 -3.50841252726170705 + Ar -13.3295460955805254 16.0410015777677764 7.05282797577515375 + Ar -4.15068335494176122 -19.5111913798076593 21.0255971827539376 + Ar -8.42944270819351793 16.3065160593537009 -18.2887817284733885 + Ar 0.788636333898691255 9.59016836817029095 22.1772606194495872 + Ar -2.92606778628861974 -7.97408054890791007 -21.3519900334304964 + Ar -6.39959865978756426 -4.56280461803643256 2.75533571094951402 + Ar -4.04423878093174860 -14.9275965394452506 -5.58561473738824965 + Ar -27.8524912514281482 0.802052180719123098 -3.02663789713126441 + Ar -2.83966529645897792 7.11627121253196915 6.18547332762273783 + Ar -8.68327887612401739 -6.67088300493855879 -9.15815450219801264 + Ar -11.9620847111198501 -2.20956249614563038 -1.83979975374852245 + Ar 22.6848553724304907 12.2047209420099971 1.01238797839832362 + Ar 6.29501012040417507 -0.769712471349173866 -6.91454332254278281 + Ar 3.49995546789933476 -8.00704920137973453 -0.426526631939732892 + Ar 0.385154812289867643 17.8769740351009112 -17.4065226240143041 + Ar 21.2288869131365736 10.2327102035561044 -13.0872200859088803 + Ar 1.22082587001210396 5.83597435065779457 16.8450099266840283 + Ar -7.08754036219628425 6.03412971863339109 -22.3251445579668015 + Ar -0.244265849036998037E-01 17.4693605251376454 7.37116730966604194 + Ar 15.0981822679441553 9.88940516251130397 -8.49382740142986670 + Ar -6.57877688336587152 -15.0484532074656290 14.7230359830473887 + Ar -2.22666666633409394 -4.18421900331013674 -2.47007887105670587 + Ar 5.20621069851729867 -22.6565181989138011 7.39475674805799521 + Ar -8.85828800414884299 -2.47510661993999781 2.35441398531938617 + Ar 6.75202354538700167 0.430391383628436597 5.43492495261394382 + Ar 11.9263127546080856 8.13267254152258445 2.40081132956567966 + Ar -14.5507562394484040 -0.471540677239574602 -13.7058431104765983 + Ar 14.1157692422228553 -2.98968593175088149 24.6842798176059546 + Ar -3.35107336204723527 -0.681362546744063047 -7.37039916831594510 + Ar 7.79269876443546838 3.30687615091469800 -0.732378021069576002E-01 + Ar -1.13289059102623746 -17.1672835835708497 -12.9126466371968966 + Ar -9.21054349522787241 -10.4846510042527843 -8.38485797788161591 + Ar -6.47848777956778044 -3.90736653076878993 -10.6499668409808841 + Ar 0.987874979233200667 13.7363585340729077 5.07209659800543733 + Ar 8.86097814789463278 9.96103887786039799 1.09373795795780060 + Ar -6.58068766844202013 -20.4019345282015756 -7.28935608176262662 + Ar -0.448977062720621045 19.5862520159664086 11.0351198968750293 + Ar 7.36056937465398153 -2.69594281683156067 7.26081874603436361 + Ar 13.8791344546872004 12.1903465249438128 1.24889885444881155 + Ar -3.65782753722175302 19.7829061761924159 -11.8161510229542408 + Ar 1.49729450944005649 -5.39289977250827679 1.92445849672255198 + Ar 18.5861605633917577 3.00868366398259690 2.06440131010935168 + Ar 6.20730767975507014 -9.47418398815358032 5.54930507752316249 + Ar 3.65054837888884753 3.43181054126032858 -4.31160813615129435 + Ar 2.67862616463048520 2.29300605146530545 5.98502962150055051 + Ar 24.5113122275150914 4.00733170976478448 13.1412501215423774 + Ar -0.600233262008137092 3.62825631372324597 6.38411284716526772 &END COORD &KIND He BASIS_SET DZVP-GTH @@ -158,26 +181,4 @@ &TOPOLOGY &END TOPOLOGY &END SUBSYS - &QMMM - &CELL - ABC 8.0 8.0 8.0 - &END CELL - NOCOMPATIBILITY - &QM_KIND He - MM_INDEX 49 105 - &END QM_KIND - &END QMMM &END FORCE_EVAL -&GLOBAL - - PROJECT ar108 - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 5. - TEMPERATURE 85.0 - &END MD -&END MOTION diff --git a/tests/QMMM/QS/qmmm.inp b/tests/QMMM/QS/qmmm.inp index 1f2cd83fcf..ca9fa02174 100644 --- a/tests/QMMM/QS/qmmm.inp +++ b/tests/QMMM/QS/qmmm.inp @@ -1,3 +1,17 @@ +&GLOBAL + PROJECT water3 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TEMPERATURE 300 + TIMESTEP 1.0 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -39,38 +53,38 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM + ECOUPL GAUSS &CELL ABC 8.0 8.0 8.0 &END CELL - ECOUPL GAUSS &MM_KIND H RADIUS 0.44 &END MM_KIND @@ -83,28 +97,28 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O - H 0.000000 0.000000 1.000000 H2O - H 0.942809 0.000000 -0.333333 H2O - O -1.617979 -0.948062 -2.341650 H2O - H -2.529195 -1.296822 -2.122437 H2O - H -1.534288 -0.833088 -3.331486 H2O - O -1.447990 2.117783 1.555094 H2O - H -1.501128 2.645178 2.403050 H2O - H -2.090603 1.352766 1.597519 H2O + O 0.000000 0.000000 0.000000 H2O + H 0.000000 0.000000 1.000000 H2O + H 0.942809 0.000000 -0.333333 H2O + O -1.617979 -0.948062 -2.341650 H2O + H -2.529195 -1.296822 -2.122437 H2O + H -1.534288 -0.833088 -3.331486 H2O + O -1.447990 2.117783 1.555094 H2O + H -1.501128 2.645178 2.403050 H2O + H -2.090603 1.352766 1.597519 H2O &END COORD &KIND H BASIS_SET SZV-GTH @@ -118,16 +132,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT water3 - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 100 - TIMESTEP 1.0 - TEMPERATURE 300 - &END MD -&END MOTION diff --git a/tests/QMMM/QS/regtest-1/Ar-qmmm.inp b/tests/QMMM/QS/regtest-1/Ar-qmmm.inp index 6bcdfd6c4a..e4d1401048 100644 --- a/tests/QMMM/QS/regtest-1/Ar-qmmm.inp +++ b/tests/QMMM/QS/regtest-1/Ar-qmmm.inp @@ -1,3 +1,17 @@ +&GLOBAL + PROJECT Ar-qmmm + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 85.0 + TIMESTEP 5. + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -24,10 +38,10 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms Ar Ar + ATOMS Ar Ar EPSILON 119.8 - SIGMA 3.405 RCUT 8.4 + SIGMA 3.405 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD @@ -39,10 +53,10 @@ &END MM &QMMM MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY &CELL ABC 8.0 8.0 8.0 &END CELL - NOCOMPATIBILITY &QM_KIND He MM_INDEX 49 105 &END QM_KIND @@ -52,114 +66,114 @@ ABC 17.1580 17.158 17.158 &END CELL &COORD - Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 Ar1 - Ar 1.53007304829383051 9.28528179040142554 11.1777824543317941 Ar1 - Ar 11.9910225119590699 -7.48825329565798015 -9.96545306345559823 Ar1 - Ar -12.6782400030290496 -3.34105872014234606 4.07471097818485806 Ar1 - Ar -1.77046254278594462 -0.232459464264201887 13.2012946017273016 Ar1 - Ar 8.01761371186688443 -2.57249587730733298 -4.12720554747711432 Ar1 - Ar 8.57849517232300052 4.01396664624232002 5.57368821983998419 Ar1 - Ar -3.89200679277030925 -10.2930917801117356 -6.98640232289045482 Ar1 - Ar -3.35457160564444568 -16.1119619276890056 16.1358515626317427 Ar1 - Ar 9.78957155103081966 -16.2628264194939263 -5.69790857071688350 Ar1 - Ar 0.505143495414835719 -4.22978415759568183 12.4854171634357307 Ar1 - Ar 15.5632243939617503 -7.98048905093276240 2.20994708545912832 Ar1 - Ar -5.40741643995084953 -2.64764457113743079 -0.681485212640798199 Ar1 - Ar -0.983719068448489081E-01 -1.73674004862212694 -7.11915545117132265 Ar1 - Ar 7.52655781331927187 -5.52969969672439632 -12.8886150439489313 Ar1 - Ar -5.45655410995716128 0.564445754429787061 2.03902510096247536 Ar1 - Ar -11.8590998267164665 3.40407446386207724 3.72687933934436399 Ar1 - Ar 16.7175362589401821 -7.47132377347522780 -1.02274476672697889 Ar1 - Ar -20.4572129717055340 -5.73700807719791683 4.81845086375497811 Ar1 - Ar 14.8485522289272627 -1.41608633045414667 -16.0839111490847451 Ar1 - Ar 8.04379470511429595 -8.14033814842439263 -4.75543123809189261 Ar1 - Ar 12.2738439612049568 -1.70589834674486429 12.9622486199573572 Ar1 - Ar -0.421851806372696092 -11.1177490353157999 20.4545363332536283 Ar1 - Ar 2.28194341698637571 5.92083917539752136 -11.1732449877738436 Ar1 - Ar -13.9648466918215064 8.77923885764231926 8.07373370482465091 Ar1 - Ar -10.3147439499058429 6.38529561240966004 -15.3411964215061527 Ar1 - Ar -2.71899964647918457 -21.4890074469143855 10.8678096818980006 Ar1 - Ar -17.7923879123397271 -10.7840901151121251 -4.83954996524571968 Ar1 - Ar 5.23494138507746420 -6.79222906792632841 -6.07187690814296133 Ar1 - Ar 3.52448750638480446 -10.1225951872349782 2.96829048662758721 Ar1 - Ar -16.1586602901979361 -5.18274316385346445 8.57072694078649455 Ar1 - Ar -5.80982824422251287 4.32640193501643733 2.55599101868223322 Ar1 - Ar 6.29160109084684382 27.5741337288405717 15.0246410590392632 Ar1 - Ar -3.18741711710350684 23.2996469099840624 -16.8034854143018748 Ar1 - Ar -4.20225755039435622 9.36037725943080190 16.5891306154890081 Ar1 - Ar -7.64392908749747946 -9.52432384411045341 -29.8228731471089645 Ar1 - Ar 0.545352525792712428 13.9240554617015260 -0.383786780333776500 Ar1 - Ar -5.27432886808646906 -5.53813781787395865 -20.3014703747109415 Ar1 - Ar 22.9921850152838871 6.78619371666398941 -1.98289905290632484 Ar1 - Ar 19.7720034229251880 -10.2373337687313679 -3.33081818566269172 Ar1 - Ar 0.156776902886395425 6.59630118110908725 8.90749062505743083 Ar1 - Ar 5.57937381862174053 0.233106223140015806 1.02752287819280941 Ar1 - Ar -3.64343561800208793 3.96448881012491006 25.8752124557059595 Ar1 - Ar -0.248491698112870391 20.4489725648023182 -2.51220445353457666 Ar1 - Ar 2.93626708600658270 0.859812213376437984 9.96743307236779508 Ar1 - Ar 3.30384315693043895 -2.92421266591109408 -6.34927042371499883 Ar1 - Ar -6.15490235244551265 -6.84961480075890883 -6.46204144605644260 Ar1 - Ar -23.2388291761596619 -28.1213094673208666 7.13721047187827917 Ar1 - Ar 4.11526291325474780 2.71564143367947342 -0.852030043744060328 ArQM1 - Ar 14.6194148692240713 2.80815182256426210 1.93601975975151541 Ar1 - Ar 18.9667954753247869 16.5700888519293095 13.3423444868082761 Ar1 - Ar -28.6124161416877705 2.84353637083477562 -9.23601973326721648 Ar1 - Ar -5.97004594556101331 -16.2230172568109978 -9.22928061840017477 Ar1 - Ar 10.0481077882725955 16.3854819569745231 5.12578711346205651 Ar1 - Ar -7.22508507825336643 6.34615422233080650 -0.680757463730119028 Ar1 - Ar -12.0138912984383506 -10.4653110276797570 -6.43434787584580103 Ar1 - Ar -8.53169926903037457 12.8976589212818862 -0.890361252446473683 Ar1 - Ar -25.3700692950848676 3.33119906434656077 -7.93917685683272722 Ar1 - Ar 2.90163480643285920 -12.9668181360039672 -7.94907759259854707 Ar1 - Ar -13.5963940986222074 11.9896580951935974 -3.55068754869933789 Ar1 - Ar 13.1416029517342476 4.97143783446568488 -3.50841252726170705 Ar1 - Ar -13.3295460955805254 16.0410015777677764 7.05282797577515375 Ar1 - Ar -4.15068335494176122 -19.5111913798076593 21.0255971827539376 Ar1 - Ar -8.42944270819351793 16.3065160593537009 -18.2887817284733885 Ar1 - Ar 0.788636333898691255 9.59016836817029095 22.1772606194495872 Ar1 - Ar -2.92606778628861974 -7.97408054890791007 -21.3519900334304964 Ar1 - Ar -6.39959865978756426 -4.56280461803643256 2.75533571094951402 Ar1 - Ar -4.04423878093174860 -14.9275965394452506 -5.58561473738824965 Ar1 - Ar -27.8524912514281482 0.802052180719123098 -3.02663789713126441 Ar1 - Ar -2.83966529645897792 7.11627121253196915 6.18547332762273783 Ar1 - Ar -8.68327887612401739 -6.67088300493855879 -9.15815450219801264 Ar1 - Ar -11.9620847111198501 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0.430391383628436597 5.43492495261394382 Ar1 - Ar 11.9263127546080856 8.13267254152258445 2.40081132956567966 Ar1 - Ar -14.5507562394484040 -0.471540677239574602 -13.7058431104765983 Ar1 - Ar 14.1157692422228553 -2.98968593175088149 24.6842798176059546 Ar1 - Ar -3.35107336204723527 -0.681362546744063047 -7.37039916831594510 Ar1 - Ar 7.79269876443546838 3.30687615091469800 -0.732378021069576002E-01 Ar1 - Ar -1.13289059102623746 -17.1672835835708497 -12.9126466371968966 Ar1 - Ar -9.21054349522787241 -10.4846510042527843 -8.38485797788161591 Ar1 - Ar -6.47848777956778044 -3.90736653076878993 -10.6499668409808841 Ar1 - Ar 0.987874979233200667 13.7363585340729077 5.07209659800543733 Ar1 - Ar 8.86097814789463278 9.96103887786039799 1.09373795795780060 Ar1 - Ar -6.58068766844202013 -20.4019345282015756 -7.28935608176262662 Ar1 - Ar -0.448977062720621045 19.5862520159664086 11.0351198968750293 Ar1 - Ar 7.36056937465398153 -2.69594281683156067 7.26081874603436361 Ar1 - Ar 13.8791344546872004 12.1903465249438128 1.24889885444881155 Ar1 - Ar -3.65782753722175302 19.7829061761924159 -11.8161510229542408 Ar1 - Ar 1.49729450944005649 -5.39289977250827679 1.92445849672255198 Ar1 - Ar 18.5861605633917577 3.00868366398259690 2.06440131010935168 Ar1 - Ar 6.20730767975507014 -9.47418398815358032 5.54930507752316249 Ar1 - Ar 3.65054837888884753 3.43181054126032858 -4.31160813615129435 ArQM2 - Ar 2.67862616463048520 2.29300605146530545 5.98502962150055051 Ar1 - Ar 24.5113122275150914 4.00733170976478448 13.1412501215423774 Ar1 - Ar -0.600233262008137092 3.62825631372324597 6.38411284716526772 Ar1 + Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 Ar1 + Ar 1.53007304829383051 9.28528179040142554 11.1777824543317941 Ar1 + Ar 11.9910225119590699 -7.48825329565798015 -9.96545306345559823 Ar1 + Ar -12.6782400030290496 -3.34105872014234606 4.07471097818485806 Ar1 + Ar -1.77046254278594462 -0.232459464264201887 13.2012946017273016 Ar1 + Ar 8.01761371186688443 -2.57249587730733298 -4.12720554747711432 Ar1 + Ar 8.57849517232300052 4.01396664624232002 5.57368821983998419 Ar1 + Ar -3.89200679277030925 -10.2930917801117356 -6.98640232289045482 Ar1 + Ar -3.35457160564444568 -16.1119619276890056 16.1358515626317427 Ar1 + Ar 9.78957155103081966 -16.2628264194939263 -5.69790857071688350 Ar1 + Ar 0.505143495414835719 -4.22978415759568183 12.4854171634357307 Ar1 + Ar 15.5632243939617503 -7.98048905093276240 2.20994708545912832 Ar1 + Ar -5.40741643995084953 -2.64764457113743079 -0.681485212640798199 Ar1 + Ar -0.983719068448489081E-01 -1.73674004862212694 -7.11915545117132265 Ar1 + Ar 7.52655781331927187 -5.52969969672439632 -12.8886150439489313 Ar1 + Ar -5.45655410995716128 0.564445754429787061 2.03902510096247536 Ar1 + Ar -11.8590998267164665 3.40407446386207724 3.72687933934436399 Ar1 + Ar 16.7175362589401821 -7.47132377347522780 -1.02274476672697889 Ar1 + Ar -20.4572129717055340 -5.73700807719791683 4.81845086375497811 Ar1 + Ar 14.8485522289272627 -1.41608633045414667 -16.0839111490847451 Ar1 + Ar 8.04379470511429595 -8.14033814842439263 -4.75543123809189261 Ar1 + Ar 12.2738439612049568 -1.70589834674486429 12.9622486199573572 Ar1 + Ar -0.421851806372696092 -11.1177490353157999 20.4545363332536283 Ar1 + Ar 2.28194341698637571 5.92083917539752136 -11.1732449877738436 Ar1 + Ar -13.9648466918215064 8.77923885764231926 8.07373370482465091 Ar1 + Ar -10.3147439499058429 6.38529561240966004 -15.3411964215061527 Ar1 + Ar -2.71899964647918457 -21.4890074469143855 10.8678096818980006 Ar1 + Ar -17.7923879123397271 -10.7840901151121251 -4.83954996524571968 Ar1 + Ar 5.23494138507746420 -6.79222906792632841 -6.07187690814296133 Ar1 + Ar 3.52448750638480446 -10.1225951872349782 2.96829048662758721 Ar1 + Ar -16.1586602901979361 -5.18274316385346445 8.57072694078649455 Ar1 + Ar -5.80982824422251287 4.32640193501643733 2.55599101868223322 Ar1 + Ar 6.29160109084684382 27.5741337288405717 15.0246410590392632 Ar1 + Ar -3.18741711710350684 23.2996469099840624 -16.8034854143018748 Ar1 + Ar -4.20225755039435622 9.36037725943080190 16.5891306154890081 Ar1 + Ar -7.64392908749747946 -9.52432384411045341 -29.8228731471089645 Ar1 + Ar 0.545352525792712428 13.9240554617015260 -0.383786780333776500 Ar1 + Ar -5.27432886808646906 -5.53813781787395865 -20.3014703747109415 Ar1 + Ar 22.9921850152838871 6.78619371666398941 -1.98289905290632484 Ar1 + Ar 19.7720034229251880 -10.2373337687313679 -3.33081818566269172 Ar1 + Ar 0.156776902886395425 6.59630118110908725 8.90749062505743083 Ar1 + Ar 5.57937381862174053 0.233106223140015806 1.02752287819280941 Ar1 + Ar -3.64343561800208793 3.96448881012491006 25.8752124557059595 Ar1 + Ar -0.248491698112870391 20.4489725648023182 -2.51220445353457666 Ar1 + Ar 2.93626708600658270 0.859812213376437984 9.96743307236779508 Ar1 + Ar 3.30384315693043895 -2.92421266591109408 -6.34927042371499883 Ar1 + Ar -6.15490235244551265 -6.84961480075890883 -6.46204144605644260 Ar1 + Ar -23.2388291761596619 -28.1213094673208666 7.13721047187827917 Ar1 + Ar 4.11526291325474780 2.71564143367947342 -0.852030043744060328 ArQM1 + Ar 14.6194148692240713 2.80815182256426210 1.93601975975151541 Ar1 + Ar 18.9667954753247869 16.5700888519293095 13.3423444868082761 Ar1 + Ar -28.6124161416877705 2.84353637083477562 -9.23601973326721648 Ar1 + Ar -5.97004594556101331 -16.2230172568109978 -9.22928061840017477 Ar1 + Ar 10.0481077882725955 16.3854819569745231 5.12578711346205651 Ar1 + Ar -7.22508507825336643 6.34615422233080650 -0.680757463730119028 Ar1 + Ar -12.0138912984383506 -10.4653110276797570 -6.43434787584580103 Ar1 + Ar -8.53169926903037457 12.8976589212818862 -0.890361252446473683 Ar1 + Ar -25.3700692950848676 3.33119906434656077 -7.93917685683272722 Ar1 + Ar 2.90163480643285920 -12.9668181360039672 -7.94907759259854707 Ar1 + Ar -13.5963940986222074 11.9896580951935974 -3.55068754869933789 Ar1 + Ar 13.1416029517342476 4.97143783446568488 -3.50841252726170705 Ar1 + Ar -13.3295460955805254 16.0410015777677764 7.05282797577515375 Ar1 + Ar -4.15068335494176122 -19.5111913798076593 21.0255971827539376 Ar1 + Ar -8.42944270819351793 16.3065160593537009 -18.2887817284733885 Ar1 + Ar 0.788636333898691255 9.59016836817029095 22.1772606194495872 Ar1 + Ar -2.92606778628861974 -7.97408054890791007 -21.3519900334304964 Ar1 + Ar -6.39959865978756426 -4.56280461803643256 2.75533571094951402 Ar1 + Ar -4.04423878093174860 -14.9275965394452506 -5.58561473738824965 Ar1 + Ar -27.8524912514281482 0.802052180719123098 -3.02663789713126441 Ar1 + Ar -2.83966529645897792 7.11627121253196915 6.18547332762273783 Ar1 + Ar -8.68327887612401739 -6.67088300493855879 -9.15815450219801264 Ar1 + Ar -11.9620847111198501 -2.20956249614563038 -1.83979975374852245 Ar1 + Ar 22.6848553724304907 12.2047209420099971 1.01238797839832362 Ar1 + Ar 6.29501012040417507 -0.769712471349173866 -6.91454332254278281 Ar1 + Ar 3.49995546789933476 -8.00704920137973453 -0.426526631939732892 Ar1 + Ar 0.385154812289867643 17.8769740351009112 -17.4065226240143041 Ar1 + Ar 21.2288869131365736 10.2327102035561044 -13.0872200859088803 Ar1 + Ar 1.22082587001210396 5.83597435065779457 16.8450099266840283 Ar1 + Ar -7.08754036219628425 6.03412971863339109 -22.3251445579668015 Ar1 + Ar -0.244265849036998037E-01 17.4693605251376454 7.37116730966604194 Ar1 + Ar 15.0981822679441553 9.88940516251130397 -8.49382740142986670 Ar1 + Ar -6.57877688336587152 -15.0484532074656290 14.7230359830473887 Ar1 + Ar -2.22666666633409394 -4.18421900331013674 -2.47007887105670587 Ar1 + Ar 5.20621069851729867 -22.6565181989138011 7.39475674805799521 Ar1 + Ar -8.85828800414884299 -2.47510661993999781 2.35441398531938617 Ar1 + Ar 6.75202354538700167 0.430391383628436597 5.43492495261394382 Ar1 + Ar 11.9263127546080856 8.13267254152258445 2.40081132956567966 Ar1 + Ar -14.5507562394484040 -0.471540677239574602 -13.7058431104765983 Ar1 + Ar 14.1157692422228553 -2.98968593175088149 24.6842798176059546 Ar1 + Ar -3.35107336204723527 -0.681362546744063047 -7.37039916831594510 Ar1 + Ar 7.79269876443546838 3.30687615091469800 -0.732378021069576002E-01 Ar1 + Ar -1.13289059102623746 -17.1672835835708497 -12.9126466371968966 Ar1 + Ar -9.21054349522787241 -10.4846510042527843 -8.38485797788161591 Ar1 + Ar -6.47848777956778044 -3.90736653076878993 -10.6499668409808841 Ar1 + Ar 0.987874979233200667 13.7363585340729077 5.07209659800543733 Ar1 + Ar 8.86097814789463278 9.96103887786039799 1.09373795795780060 Ar1 + Ar -6.58068766844202013 -20.4019345282015756 -7.28935608176262662 Ar1 + Ar -0.448977062720621045 19.5862520159664086 11.0351198968750293 Ar1 + Ar 7.36056937465398153 -2.69594281683156067 7.26081874603436361 Ar1 + Ar 13.8791344546872004 12.1903465249438128 1.24889885444881155 Ar1 + Ar -3.65782753722175302 19.7829061761924159 -11.8161510229542408 Ar1 + Ar 1.49729450944005649 -5.39289977250827679 1.92445849672255198 Ar1 + Ar 18.5861605633917577 3.00868366398259690 2.06440131010935168 Ar1 + Ar 6.20730767975507014 -9.47418398815358032 5.54930507752316249 Ar1 + Ar 3.65054837888884753 3.43181054126032858 -4.31160813615129435 ArQM2 + Ar 2.67862616463048520 2.29300605146530545 5.98502962150055051 Ar1 + Ar 24.5113122275150914 4.00733170976478448 13.1412501215423774 Ar1 + Ar -0.600233262008137092 3.62825631372324597 6.38411284716526772 Ar1 &END COORD &KIND He BASIS_SET SZV-GTH @@ -169,15 +183,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Ar-qmmm - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 5. - TEMPERATURE 85.0 - &END MD -&END MOTION diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp index f11a227cbd..1c11af4ca9 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp @@ -1,3 +1,12 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-1 + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG +&END DEBUG + &FORCE_EVAL METHOD QMMM &DFT @@ -40,41 +49,41 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM + CENTER SETUP_ONLY + ECOUPL GAUSS MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY &CELL ABC 8.0 8.0 8.0 &END CELL - ECOUPL GAUSS - CENTER SETUP_ONLY - NOCOMPATIBILITY &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -92,28 +101,28 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.507990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.507990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &KIND H BASIS_SET SZV-GTH @@ -127,10 +136,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-1 - PRINT_LEVEL MEDIUM - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG -&END diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp index 58bf73dff3..05d8b0770b 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp @@ -1,3 +1,18 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-10 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -39,40 +54,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM + ECOUPL GAUSS MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL GAUSS - NOCOMPATIBILITY &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -91,28 +106,28 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.447990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &KIND H BASIS_SET SZV-GTH @@ -126,16 +141,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-10 - PRINT_LEVEL MEDIUM - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 1 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp index f3e2432e35..9d386fc90c 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp @@ -1,3 +1,15 @@ +&GLOBAL + PROJECT H2O-qmmm-gauss-11 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + OPTIMIZER BFGS + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -32,27 +44,27 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../sample_pot/2H2O.pot - parmtype CHM - &spline - rcut_nb 5.2917720830 - &end + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/2H2O.pot + &SPLINE + RCUT_NB 5.2917720830 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 64 O_SPLINE 6 &END EWALD &END POISSON &END MM &QMMM + ECOUPL GAUSS MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL GAUSS &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -75,13 +87,13 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # &END QMMM &SUBSYS &CELL @@ -96,20 +108,10 @@ POTENTIAL GTH-BLYP-q6 &END KIND &TOPOLOGY - CONN_FILE_NAME ../sample_psf/2H2O.psf CONNECTIVITY UPSF - COORD_FILE_NAME ../sample_pdb/2H2O.pdb + CONN_FILE_NAME ../sample_psf/2H2O.psf COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/2H2O.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-11 - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - OPTIMIZER BFGS - &END GEO_OPT -&END MOTION diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp index 1b7f17990c..6e57e5e572 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp @@ -1,3 +1,24 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-12 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &FIXED_ATOMS + LIST 1 2 3 + LIST 4..6 + &END FIXED_ATOMS + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -39,41 +60,41 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM + CENTER SETUP_ONLY + ECOUPL GAUSS MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL GAUSS - CENTER SETUP_ONLY - NOCOMPATIBILITY &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -91,28 +112,28 @@ &QM_KIND O MM_INDEX 7 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O -1.617979 -0.948062 -2.341650 H2O - H -2.529195 -1.296822 -2.122437 H2O - H -1.534288 -0.833088 -3.331486 H2O - O -1.447990 2.117783 1.555094 H2O - H -1.501128 2.645178 2.403050 H2O - H -2.090603 1.352766 1.597519 H2O - O 0.000000 0.000000 0.000000 H2O - H 0.000000 0.000000 1.000000 H2O - H 0.942809 0.000000 -0.333333 H2O + O -1.617979 -0.948062 -2.341650 H2O + H -2.529195 -1.296822 -2.122437 H2O + H -1.534288 -0.833088 -3.331486 H2O + O -1.447990 2.117783 1.555094 H2O + H -1.501128 2.645178 2.403050 H2O + H -2.090603 1.352766 1.597519 H2O + O 0.000000 0.000000 0.000000 H2O + H 0.000000 0.000000 1.000000 H2O + H 0.942809 0.000000 -0.333333 H2O &END COORD &KIND H BASIS_SET SZV-GTH @@ -126,22 +147,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-12 - PRINT_LEVEL MEDIUM - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &FIXED_ATOMS - LIST 1 2 3 - LIST 4..6 - &END FIXED_ATOMS - &END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp index 98dd26fb28..fdb2f65636 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp @@ -1,3 +1,18 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-13 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -46,39 +61,39 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM + ECOUPL GAUSS MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 13.0 13.0 13.0 &END CELL - ECOUPL GAUSS &MM_KIND H RADIUS 0.44 &END MM_KIND @@ -91,28 +106,28 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.447990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &KIND H BASIS_SET SZV-GTH @@ -126,16 +141,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-13 - PRINT_LEVEL MEDIUM - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 1 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp index 0723948018..f11826dd30 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp @@ -1,3 +1,27 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-14 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &CONSTRAINT + &FIXED_ATOMS + MM_SUBSYS MOLECULAR + &END FIXED_ATOMS + &FIXED_ATOMS + LIST 8 9 + &END FIXED_ATOMS + &END CONSTRAINT + &GEO_OPT + MAX_ITER 2 + OPTIMIZER CG + &CG + MAX_STEEP_STEPS 1 + &END CG + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -39,40 +63,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM + ECOUPL GAUSS MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL GAUSS - NOCOMPATIBILITY &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -90,28 +114,28 @@ &QM_KIND O MM_INDEX 7 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O -1.617979 -0.948062 -2.341650 H2O - H -2.529195 -1.296822 -2.122437 H2O - H -1.534288 -0.833088 -3.331486 H2O - O -1.447990 2.117783 1.555094 H2O - H -1.501128 2.645178 2.403050 H2O - H -2.090603 1.352766 1.597519 H2O - O 0.000000 0.000000 0.000000 H2O - H 0.000000 0.000000 1.000000 H2O - H 0.942809 0.000000 -0.333333 H2O + O -1.617979 -0.948062 -2.341650 H2O + H -2.529195 -1.296822 -2.122437 H2O + H -1.534288 -0.833088 -3.331486 H2O + O -1.447990 2.117783 1.555094 H2O + H -1.501128 2.645178 2.403050 H2O + H -2.090603 1.352766 1.597519 H2O + O 0.000000 0.000000 0.000000 H2O + H 0.000000 0.000000 1.000000 H2O + H 0.942809 0.000000 -0.333333 H2O &END COORD &KIND H BASIS_SET SZV-GTH @@ -125,25 +149,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-14 - PRINT_LEVEL MEDIUM - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &CONSTRAINT - &FIXED_ATOMS - MM_SUBSYS MOLECULAR - &END FIXED_ATOMS - &FIXED_ATOMS - LIST 8 9 - &END - &END CONSTRAINT - &GEO_OPT - MAX_ITER 2 - OPTIMIZER CG - &CG - MAX_STEEP_STEPS 1 - &END - &END GEO_OPT -&END MOTION diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp index 4d196eadd8..76bd68faff 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp @@ -1,3 +1,24 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-15 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &CONSTRAINT + &FIXED_ATOMS + MM_SUBSYS MOLECULAR + &END FIXED_ATOMS + &FIXED_ATOMS + LIST 8 9 + &END FIXED_ATOMS + &END CONSTRAINT + &GEO_OPT + MAX_ITER 2 + OPTIMIZER BFGS + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -39,40 +60,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM + ECOUPL GAUSS MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL GAUSS - NOCOMPATIBILITY &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -90,28 +111,28 @@ &QM_KIND O MM_INDEX 7 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O -1.617979 -0.948062 -2.341650 H2O - H -2.529195 -1.296822 -2.122437 H2O - H -1.534288 -0.833088 -3.331486 H2O - O -1.447990 2.117783 1.555094 H2O - H -1.501128 2.645178 2.403050 H2O - H -2.090603 1.352766 1.597519 H2O - O 0.000000 0.000000 0.000000 H2O - H 0.000000 0.000000 1.000000 H2O - H 0.942809 0.000000 -0.333333 H2O + O -1.617979 -0.948062 -2.341650 H2O + H -2.529195 -1.296822 -2.122437 H2O + H -1.534288 -0.833088 -3.331486 H2O + O -1.447990 2.117783 1.555094 H2O + H -1.501128 2.645178 2.403050 H2O + H -2.090603 1.352766 1.597519 H2O + O 0.000000 0.000000 0.000000 H2O + H 0.000000 0.000000 1.000000 H2O + H 0.942809 0.000000 -0.333333 H2O &END COORD &KIND H BASIS_SET SZV-GTH @@ -125,22 +146,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-15 - PRINT_LEVEL MEDIUM - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &CONSTRAINT - &FIXED_ATOMS - MM_SUBSYS MOLECULAR - &END FIXED_ATOMS - &FIXED_ATOMS - LIST 8 9 - &END - &END CONSTRAINT - &GEO_OPT - MAX_ITER 2 - OPTIMIZER BFGS - &END GEO_OPT -&END MOTION diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-16.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-16.inp index 752fca1eab..37c77cad89 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-16.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-16.inp @@ -1,3 +1,24 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-16 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &CONSTRAINT + &FIXED_ATOMS + MM_SUBSYS MOLECULAR + &END FIXED_ATOMS + &FIXED_ATOMS + LIST 8 9 + &END FIXED_ATOMS + &END CONSTRAINT + &GEO_OPT + MAX_ITER 2 + OPTIMIZER LBFGS + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -39,40 +60,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM + ECOUPL GAUSS MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL GAUSS - NOCOMPATIBILITY &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -90,28 +111,28 @@ &QM_KIND O MM_INDEX 7 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O -1.617979 -0.948062 -2.341650 H2O - H -2.529195 -1.296822 -2.122437 H2O - H -1.534288 -0.833088 -3.331486 H2O - O -1.447990 2.117783 1.555094 H2O - H -1.501128 2.645178 2.403050 H2O - H -2.090603 1.352766 1.597519 H2O - O 0.000000 0.000000 0.000000 H2O - H 0.000000 0.000000 1.000000 H2O - H 0.942809 0.000000 -0.333333 H2O + O -1.617979 -0.948062 -2.341650 H2O + H -2.529195 -1.296822 -2.122437 H2O + H -1.534288 -0.833088 -3.331486 H2O + O -1.447990 2.117783 1.555094 H2O + H -1.501128 2.645178 2.403050 H2O + H -2.090603 1.352766 1.597519 H2O + O 0.000000 0.000000 0.000000 H2O + H 0.000000 0.000000 1.000000 H2O + H 0.942809 0.000000 -0.333333 H2O &END COORD &KIND H BASIS_SET SZV-GTH @@ -125,22 +146,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-16 - PRINT_LEVEL MEDIUM - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &CONSTRAINT - &FIXED_ATOMS - MM_SUBSYS MOLECULAR - &END FIXED_ATOMS - &FIXED_ATOMS - LIST 8 9 - &END - &END CONSTRAINT - &GEO_OPT - MAX_ITER 2 - OPTIMIZER LBFGS - &END GEO_OPT -&END MOTION diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp index 0550d8aaf0..1de6d1d054 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp @@ -1,3 +1,24 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-17 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &CONSTRAINT + &FIXED_ATOMS + MM_SUBSYS MOLECULAR + &END FIXED_ATOMS + &FIXED_ATOMS + LIST 8 9 + &END FIXED_ATOMS + &END CONSTRAINT + &GEO_OPT + MAX_ITER 2 + OPTIMIZER LBFGS + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -39,41 +60,41 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM - MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL CENTER SETUP_ONLY + ECOUPL GAUSS + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL GAUSS - NOCOMPATIBILITY &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -91,28 +112,28 @@ &QM_KIND O MM_INDEX 7 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O -1.617979 -0.948062 -2.341650 H2O - H -2.529195 -1.296822 -2.122437 H2O - H -1.534288 -0.833088 -3.331486 H2O - O -1.447990 2.117783 1.555094 H2O - H -1.501128 2.645178 2.403050 H2O - H -2.090603 1.352766 1.597519 H2O - O 0.000000 0.000000 0.000000 H2O - H 0.000000 0.000000 1.000000 H2O - H 0.942809 0.000000 -0.333333 H2O + O -1.617979 -0.948062 -2.341650 H2O + H -2.529195 -1.296822 -2.122437 H2O + H -1.534288 -0.833088 -3.331486 H2O + O -1.447990 2.117783 1.555094 H2O + H -1.501128 2.645178 2.403050 H2O + H -2.090603 1.352766 1.597519 H2O + O 0.000000 0.000000 0.000000 H2O + H 0.000000 0.000000 1.000000 H2O + H 0.942809 0.000000 -0.333333 H2O &END COORD &KIND H BASIS_SET SZV-GTH @@ -126,22 +147,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-17 - PRINT_LEVEL MEDIUM - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - OPTIMIZER LBFGS - &END GEO_OPT - &CONSTRAINT - &FIXED_ATOMS - MM_SUBSYS MOLECULAR - &END FIXED_ATOMS - &FIXED_ATOMS - LIST 8 9 - &END - &END CONSTRAINT -&END MOTION diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp index 374694f6a9..8c7184e8ce 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp @@ -1,3 +1,24 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-18 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &CONSTRAINT + &FIXED_ATOMS + MM_SUBSYS MOLECULAR + &END FIXED_ATOMS + &FIXED_ATOMS + LIST 8 9 + &END FIXED_ATOMS + &END CONSTRAINT + &GEO_OPT + MAX_ITER 2 + OPTIMIZER LBFGS + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -39,41 +60,41 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM - MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL CENTER NEVER + ECOUPL GAUSS + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL GAUSS - NOCOMPATIBILITY &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -91,28 +112,28 @@ &QM_KIND O MM_INDEX 7 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.9106165000 2.0519380000 0.3250165000 H2O - H -0.0005995000 1.7031780000 0.5442295000 H2O - H 0.9943075000 2.1669120000 -0.6648195000 H2O - O 1.0806055000 5.1177830000 4.2217605000 H2O - H 1.0274675000 5.6451780000 5.0697165000 H2O - H 0.4379925000 4.3527660000 4.2641855000 H2O - O 2.5322083432 2.9997596203 2.7186109674 H2O - H 2.5285955000 3.0000000000 3.6666665000 H2O - H 3.4714045000 3.0000000000 2.3333335000 H2O + O 0.9106165000 2.0519380000 0.3250165000 H2O + H -0.0005995000 1.7031780000 0.5442295000 H2O + H 0.9943075000 2.1669120000 -0.6648195000 H2O + O 1.0806055000 5.1177830000 4.2217605000 H2O + H 1.0274675000 5.6451780000 5.0697165000 H2O + H 0.4379925000 4.3527660000 4.2641855000 H2O + O 2.5322083432 2.9997596203 2.7186109674 H2O + H 2.5285955000 3.0000000000 3.6666665000 H2O + H 3.4714045000 3.0000000000 2.3333335000 H2O &END COORD &KIND H BASIS_SET SZV-GTH @@ -126,22 +147,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-18 - PRINT_LEVEL MEDIUM - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - OPTIMIZER LBFGS - &END GEO_OPT - &CONSTRAINT - &FIXED_ATOMS - MM_SUBSYS MOLECULAR - &END FIXED_ATOMS - &FIXED_ATOMS - LIST 8 9 - &END - &END CONSTRAINT -&END MOTION diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-19.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-19.inp index 721d761b77..2956823558 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-19.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-19.inp @@ -1,6 +1,26 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-19 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &CONSTRAINT + &FIXED_ATOMS + MM_SUBSYS MOLECULAR + &END FIXED_ATOMS + &FIXED_ATOMS + LIST 8 9 + &END FIXED_ATOMS + &END CONSTRAINT + &GEO_OPT + MAX_ITER 2 + OPTIMIZER LBFGS + &END GEO_OPT +&END MOTION + #CPQA DEPENDS H2O-qmmm-gauss-18.inp #CPQA TEST COMPARE-SCALAR H2O-qmmm-gauss-18 "Total Energy =" 3 - &FORCE_EVAL METHOD QMMM &DFT @@ -34,52 +54,52 @@ &END BOND &CHARGES -0.8476 - 0.4238 - 0.4238 + 0.4238 + 0.4238 -0.8476 - 0.4238 - 0.4238 + 0.4238 + 0.4238 -0.8476 - 0.4238 - 0.4238 + 0.4238 + 0.4238 &END CHARGES &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM - MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL CENTER NEVER + ECOUPL GAUSS + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL GAUSS - NOCOMPATIBILITY &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -97,28 +117,28 @@ &QM_KIND O MM_INDEX 7 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.9106165000 2.0519380000 0.3250165000 H2O - H -0.0005995000 1.7031780000 0.5442295000 H2O - H 0.9943075000 2.1669120000 -0.6648195000 H2O - O 1.0806055000 5.1177830000 4.2217605000 H2O - H 1.0274675000 5.6451780000 5.0697165000 H2O - H 0.4379925000 4.3527660000 4.2641855000 H2O - O 2.5322083432 2.9997596203 2.7186109674 H2O - H 2.5285955000 3.0000000000 3.6666665000 H2O - H 3.4714045000 3.0000000000 2.3333335000 H2O + O 0.9106165000 2.0519380000 0.3250165000 H2O + H -0.0005995000 1.7031780000 0.5442295000 H2O + H 0.9943075000 2.1669120000 -0.6648195000 H2O + O 1.0806055000 5.1177830000 4.2217605000 H2O + H 1.0274675000 5.6451780000 5.0697165000 H2O + H 0.4379925000 4.3527660000 4.2641855000 H2O + O 2.5322083432 2.9997596203 2.7186109674 H2O + H 2.5285955000 3.0000000000 3.6666665000 H2O + H 3.4714045000 3.0000000000 2.3333335000 H2O &END COORD &KIND H BASIS_SET SZV-GTH @@ -132,22 +152,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-19 - PRINT_LEVEL MEDIUM - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - OPTIMIZER LBFGS - &END GEO_OPT - &CONSTRAINT - &FIXED_ATOMS - MM_SUBSYS MOLECULAR - &END FIXED_ATOMS - &FIXED_ATOMS - LIST 8 9 - &END - &END CONSTRAINT -&END MOTION diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-2.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-2.inp index cc56ace2fe..7fe586e8d5 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-2.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-2.inp @@ -1,3 +1,18 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-2 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -39,40 +54,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM + ECOUPL GAUSS MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL GAUSS - NOCOMPATIBILITY &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -90,28 +105,28 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.447990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &KIND H BASIS_SET SZV-GTH @@ -125,16 +140,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-2 - PRINT_LEVEL MEDIUM - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp index 1ba73135d6..26a9818272 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp @@ -1,3 +1,18 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-3 + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -39,41 +54,41 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 64 O_SPLINE 6 &END EWALD &END POISSON &END MM &QMMM + ECOUPL GAUSS MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL GAUSS - NOCOMPATIBILITY &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -91,28 +106,28 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 0.950000 H2O1 - H 0.895669 0.000000 -0.316667 H2O1 - O -2.987344 0.000000 -0.275275 H2O2 - H -3.160937 0.000000 0.658730 H2O2 - H -3.810068 0.000000 -0.750275 H2O2 - O -1.255276 0.000000 -2.724753 H2O3 - H -1.977352 0.000000 -3.342092 H2O3 - H -0.432552 0.000000 -3.199753 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 0.950000 H2O1 + H 0.895669 0.000000 -0.316667 H2O1 + O -2.987344 0.000000 -0.275275 H2O2 + H -3.160937 0.000000 0.658730 H2O2 + H -3.810068 0.000000 -0.750275 H2O2 + O -1.255276 0.000000 -2.724753 H2O3 + H -1.977352 0.000000 -3.342092 H2O3 + H -0.432552 0.000000 -3.199753 H2O3 &END COORD &KIND H BASIS_SET SZV-GTH @@ -126,16 +141,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-3 - PRINT_LEVEL MEDIUM - RUN_TYPE md -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp index 88abfdea2d..d097b22299 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp @@ -1,3 +1,15 @@ +&GLOBAL + PROJECT H2O-qmmm-gauss-4 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 3 + OPTIMIZER BFGS + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -23,28 +35,28 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../sample_pot/2H2O.pot - parmtype CHM - &spline - rcut_nb 5.2917720830 - &end + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/2H2O.pot + &SPLINE + RCUT_NB 5.2917720830 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 64 O_SPLINE 6 &END EWALD &END POISSON &END MM &QMMM + ECOUPL GAUSS MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY &CELL ABC 7.0 7.0 7.0 &END CELL - ECOUPL GAUSS - NOCOMPATIBILITY &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -62,13 +74,13 @@ &QM_KIND O MM_INDEX 4 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # &END QMMM &SUBSYS &CELL @@ -83,20 +95,10 @@ POTENTIAL GTH-BLYP-q6 &END KIND &TOPOLOGY - CONN_FILE_NAME ../sample_psf/2H2O.psf CONNECTIVITY UPSF - COORD_FILE_NAME ../sample_pdb/2H2O.pdb + CONN_FILE_NAME ../sample_psf/2H2O.psf COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/2H2O.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-4 - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 3 - OPTIMIZER BFGS - &END GEO_OPT -&END MOTION diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp index cc0ef56dff..bf59ced4c3 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp @@ -1,3 +1,17 @@ +&GLOBAL + PROJECT H2O-qmmm-gauss-5 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -39,40 +53,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM + ECOUPL GAUSS MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL GAUSS - NOCOMPATIBILITY &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -90,28 +104,28 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O - H 0.000000 0.000000 1.000000 H2O - H 0.942809 0.000000 -0.333333 H2O - O -1.617979 -0.948062 -2.341650 H2O - H -2.529195 -1.296822 -2.122437 H2O - H -1.534288 -0.833088 -3.331486 H2O - O -1.447990 2.117783 1.555094 H2O - H -1.501128 2.645178 2.403050 H2O - H -2.090603 1.352766 1.597519 H2O + O 0.000000 0.000000 0.000000 H2O + H 0.000000 0.000000 1.000000 H2O + H 0.942809 0.000000 -0.333333 H2O + O -1.617979 -0.948062 -2.341650 H2O + H -2.529195 -1.296822 -2.122437 H2O + H -1.534288 -0.833088 -3.331486 H2O + O -1.447990 2.117783 1.555094 H2O + H -1.501128 2.645178 2.403050 H2O + H -2.090603 1.352766 1.597519 H2O &END COORD &KIND H BASIS_SET SZV-GTH @@ -125,15 +139,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-5 - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp index b7086709f0..642bc5fb37 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp @@ -1,3 +1,17 @@ +&GLOBAL + PROJECT H2O-qmmm-gauss-6 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -39,40 +53,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM + ECOUPL GAUSS MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL GAUSS - NOCOMPATIBILITY &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -90,28 +104,28 @@ &QM_KIND O MM_INDEX 4 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O -1.617979 -0.948062 -2.341650 H2O - H -2.529195 -1.296822 -2.122437 H2O - H -1.534288 -0.833088 -3.331486 H2O - O 0.000000 0.000000 0.000000 H2O - H 0.000000 0.000000 1.000000 H2O - H 0.942809 0.000000 -0.333333 H2O - O -1.447990 2.117783 1.555094 H2O - H -1.501128 2.645178 2.403050 H2O - H -2.090603 1.352766 1.597519 H2O + O -1.617979 -0.948062 -2.341650 H2O + H -2.529195 -1.296822 -2.122437 H2O + H -1.534288 -0.833088 -3.331486 H2O + O 0.000000 0.000000 0.000000 H2O + H 0.000000 0.000000 1.000000 H2O + H 0.942809 0.000000 -0.333333 H2O + O -1.447990 2.117783 1.555094 H2O + H -1.501128 2.645178 2.403050 H2O + H -2.090603 1.352766 1.597519 H2O &END COORD &KIND H BASIS_SET SZV-GTH @@ -125,15 +139,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-6 - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-7.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-7.inp index ea39f7d06f..7b6a23a55b 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-7.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-7.inp @@ -1,3 +1,17 @@ +&GLOBAL + PROJECT H2O-qmmm-gauss-7 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -39,40 +53,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM + ECOUPL GAUSS MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL GAUSS - NOCOMPATIBILITY &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -90,28 +104,28 @@ &QM_KIND O MM_INDEX 7 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O -1.617979 -0.948062 -2.341650 H2O - H -2.529195 -1.296822 -2.122437 H2O - H -1.534288 -0.833088 -3.331486 H2O - O -1.447990 2.117783 1.555094 H2O - H -1.501128 2.645178 2.403050 H2O - H -2.090603 1.352766 1.597519 H2O - O 0.000000 0.000000 0.000000 H2O - H 0.000000 0.000000 1.000000 H2O - H 0.942809 0.000000 -0.333333 H2O + O -1.617979 -0.948062 -2.341650 H2O + H -2.529195 -1.296822 -2.122437 H2O + H -1.534288 -0.833088 -3.331486 H2O + O -1.447990 2.117783 1.555094 H2O + H -1.501128 2.645178 2.403050 H2O + H -2.090603 1.352766 1.597519 H2O + O 0.000000 0.000000 0.000000 H2O + H 0.000000 0.000000 1.000000 H2O + H 0.942809 0.000000 -0.333333 H2O &END COORD &KIND H BASIS_SET SZV-GTH @@ -125,15 +139,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-7 - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-8.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-8.inp index ec213594ea..f94d852085 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-8.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-8.inp @@ -1,3 +1,23 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-8 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &FIXED_ATOMS + MM_SUBSYS MOLECULAR + &END FIXED_ATOMS + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -39,40 +59,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM + ECOUPL GAUSS MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL GAUSS - NOCOMPATIBILITY &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -90,28 +110,28 @@ &QM_KIND O MM_INDEX 7 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O -1.617979 -0.948062 -2.341650 H2O - H -2.529195 -1.296822 -2.122437 H2O - H -1.534288 -0.833088 -3.331486 H2O - O -1.447990 2.117783 1.555094 H2O - H -1.501128 2.645178 2.403050 H2O - H -2.090603 1.352766 1.597519 H2O - O 0.000000 0.000000 0.000000 H2O - H 0.000000 0.000000 1.000000 H2O - H 0.942809 0.000000 -0.333333 H2O + O -1.617979 -0.948062 -2.341650 H2O + H -2.529195 -1.296822 -2.122437 H2O + H -1.534288 -0.833088 -3.331486 H2O + O -1.447990 2.117783 1.555094 H2O + H -1.501128 2.645178 2.403050 H2O + H -2.090603 1.352766 1.597519 H2O + O 0.000000 0.000000 0.000000 H2O + H 0.000000 0.000000 1.000000 H2O + H 0.942809 0.000000 -0.333333 H2O &END COORD &KIND H BASIS_SET SZV-GTH @@ -125,21 +145,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-8 - PRINT_LEVEL MEDIUM - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &FIXED_ATOMS - MM_SUBSYS MOLECULAR - &END FIXED_ATOMS - &END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-9.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-9.inp index 41b7c8d9c4..be8ae17fd0 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-9.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-9.inp @@ -1,3 +1,23 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-9 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &FIXED_ATOMS + QM_SUBSYS MOLECULAR + &END FIXED_ATOMS + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -39,40 +59,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM + ECOUPL GAUSS MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL GAUSS - NOCOMPATIBILITY &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -90,28 +110,28 @@ &QM_KIND O MM_INDEX 7 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O -1.617979 -0.948062 -2.341650 H2O - H -2.529195 -1.296822 -2.122437 H2O - H -1.534288 -0.833088 -3.331486 H2O - O -1.447990 2.117783 1.555094 H2O - H -1.501128 2.645178 2.403050 H2O - H -2.090603 1.352766 1.597519 H2O - O 0.000000 0.000000 0.000000 H2O - H 0.000000 0.000000 1.000000 H2O - H 0.942809 0.000000 -0.333333 H2O + O -1.617979 -0.948062 -2.341650 H2O + H -2.529195 -1.296822 -2.122437 H2O + H -1.534288 -0.833088 -3.331486 H2O + O -1.447990 2.117783 1.555094 H2O + H -1.501128 2.645178 2.403050 H2O + H -2.090603 1.352766 1.597519 H2O + O 0.000000 0.000000 0.000000 H2O + H 0.000000 0.000000 1.000000 H2O + H 0.942809 0.000000 -0.333333 H2O &END COORD &KIND H BASIS_SET SZV-GTH @@ -125,21 +145,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-9 - PRINT_LEVEL MEDIUM - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &FIXED_ATOMS - QM_SUBSYS MOLECULAR - &END FIXED_ATOMS - &END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-force-mixing-1.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-force-mixing-1.inp index adb4ef1b08..dbed4ebcc6 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-force-mixing-1.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-force-mixing-1.inp @@ -1,3 +1,24 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-force_mixing-1 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE REFTRAJ + STEPS 12 + &REFTRAJ + EVAL ENERGY + TRAJ_FILE_NAME ../sample_xyz/5H2O_adaptive.xyz + &END REFTRAJ + &END MD + &PRINT + &RESTART + &END RESTART + &END PRINT +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -20,33 +41,48 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../sample_pot/5H2O.pot - parmtype CHM - &spline - rcut_nb 5.2917720830 - &end + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/5H2O.pot + &SPLINE + RCUT_NB 5.2917720830 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 64 O_SPLINE 6 &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT &QMMM # NOCENTER0 # NOCENTER CENTER_TYPE PBC_AWARE_MAX_MINUS_MIN + ECOUPL GAUSS MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY + USE_GEEP_LIB 6 &CELL ABC 17.0 7.0 7.0 &END CELL - ECOUPL GAUSS - USE_GEEP_LIB 6 - NOCOMPATIBILITY - + # Noam's new section + &FORCE_MIXING + QM_KIND_ELEMENT_MAPPING H H + QM_KIND_ELEMENT_MAPPING O O + R_BUF 2.5 3.5 + R_CORE 2.5 3.5 + R_QM 2.5 3.5 + # &RESTART_INFO + # INDICES 1 2 3 4 5 6 + # LABELS 10 10 10 8 8 8 + # &END RESTART_INFO + &END FORCE_MIXING # core list &QM_KIND H MM_INDEX 2 3 @@ -54,22 +90,9 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - - # Noam's new section - &FORCE_MIXING - R_CORE 2.5 3.5 - R_QM 2.5 3.5 - R_BUF 2.5 3.5 - QM_KIND_ELEMENT_MAPPING H H - QM_KIND_ELEMENT_MAPPING O O -# &RESTART_INFO -# INDICES 1 2 3 4 5 6 -# LABELS 10 10 10 8 8 8 -# &END RESTART_INFO - &END FORCE_MIXING - # - # QM_KINDS - # + # + # QM_KINDS + # &END QMMM &SUBSYS &CELL @@ -84,42 +107,17 @@ BASIS_SET DZVP-GTH-BLYP POTENTIAL GTH-BLYP-q6 &END KIND - &TOPOLOGY - CONN_FILE_NAME ../sample_psf/5H2O.psf - CONNECTIVITY UPSF - COORD_FILE_NAME ../sample_pdb/5H2O.pdb - COORDINATE pdb - &END TOPOLOGY &PRINT -# &ATOMIC_COORDINATES -# &END ATOMIC_COORDINATES -# &CELL -# &END CELL + # &ATOMIC_COORDINATES + # &END ATOMIC_COORDINATES + # &CELL + # &END CELL &END PRINT + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE_NAME ../sample_psf/5H2O.psf + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/5H2O.pdb + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END FORCES - &END PRINT &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-force_mixing-1 - PRINT_LEVEL MEDIUM - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - STEPS 12 - ENSEMBLE REFTRAJ - &REFTRAJ - TRAJ_FILE_NAME ../sample_xyz/5H2O_adaptive.xyz - EVAL ENERGY - &END REFTRAJ - &END MD - - &PRINT - &RESTART - &END RESTART - &END PRINT - -&END MOTION diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-noelectrostatics.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-noelectrostatics.inp index b05d92eceb..22cb0e7dc2 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-noelectrostatics.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-noelectrostatics.inp @@ -1,3 +1,18 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-2 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -40,40 +55,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE none ALPHA .44 + EWALD_TYPE none GMAX 21 &END EWALD &END POISSON &END MM &QMMM + ECOUPL GAUSS MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL GAUSS - NOCOMPATIBILITY &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -91,28 +106,28 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.447990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &KIND H BASIS_SET SZV-GTH @@ -126,16 +141,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-2 - PRINT_LEVEL MEDIUM - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-none-1.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-none-1.inp index 65c681fd5e..9f43553613 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-none-1.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-none-1.inp @@ -1,3 +1,16 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-none-1 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 3 + OPTIMIZER BFGS + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -19,37 +32,37 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../sample_pot/2H2O.pot - parmtype CHM - &spline - rcut_nb 5.2917720830 - &end + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/2H2O.pot + &SPLINE + RCUT_NB 5.2917720830 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 64 O_SPLINE 6 &END EWALD &END POISSON &END MM &QMMM + ECOUPL NONE MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY &CELL ABC 7.0 7.0 7.0 &END CELL - ECOUPL NONE - NOCOMPATIBILITY &QM_KIND H MM_INDEX 5 6 &END QM_KIND &QM_KIND O MM_INDEX 4 &END QM_KIND - # - # QM_KINDS - # + # + # QM_KINDS + # &END QMMM &SUBSYS &CELL @@ -64,21 +77,10 @@ POTENTIAL GTH-BLYP-q6 &END KIND &TOPOLOGY - CONN_FILE_NAME ../sample_psf/2H2O.psf CONNECTIVITY UPSF - COORD_FILE_NAME ../sample_pdb/2H2O.pdb + CONN_FILE_NAME ../sample_psf/2H2O.psf COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/2H2O.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-none-1 - PRINT_LEVEL MEDIUM - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 3 - OPTIMIZER BFGS - &END GEO_OPT -&END MOTION diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-none-force-mixing-1.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-none-force-mixing-1.inp index d31aeba884..ed3b72100c 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-none-force-mixing-1.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-none-force-mixing-1.inp @@ -1,3 +1,24 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-none-force_mixing-1 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE REFTRAJ + STEPS 8 + &REFTRAJ + EVAL ENERGY + TRAJ_FILE_NAME ../sample_xyz/5H2O_adaptive.xyz + &END REFTRAJ + &END MD + &PRINT + &RESTART + &END RESTART + &END PRINT +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -19,31 +40,46 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../sample_pot/5H2O.pot - parmtype CHM - &spline - rcut_nb 5.2917720830 - &end + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/5H2O.pot + &SPLINE + RCUT_NB 5.2917720830 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 64 O_SPLINE 6 &END EWALD &END POISSON &END MM + &PRINT + &FORCES + &END FORCES + &END PRINT &QMMM CENTER SETUP_ONLY + ECOUPL GAUSS MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY + USE_GEEP_LIB 6 &CELL ABC 17.0 7.0 7.0 &END CELL - ECOUPL GAUSS - USE_GEEP_LIB 6 - NOCOMPATIBILITY - + # Noam's new section + &FORCE_MIXING + QM_KIND_ELEMENT_MAPPING H H + QM_KIND_ELEMENT_MAPPING O O + R_BUF 2.5 3.5 + R_CORE 2.5 3.5 + R_QM 2.5 3.5 + # &RESTART_INFO + # INDICES 1 2 3 4 5 6 + # LABELS 10 10 10 8 8 8 + # &END RESTART_INFO + &END FORCE_MIXING # core list &QM_KIND H MM_INDEX 2 3 @@ -51,22 +87,9 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - - # Noam's new section - &FORCE_MIXING - R_CORE 2.5 3.5 - R_QM 2.5 3.5 - R_BUF 2.5 3.5 - QM_KIND_ELEMENT_MAPPING H H - QM_KIND_ELEMENT_MAPPING O O -# &RESTART_INFO -# INDICES 1 2 3 4 5 6 -# LABELS 10 10 10 8 8 8 -# &END RESTART_INFO - &END FORCE_MIXING - # - # QM_KINDS - # + # + # QM_KINDS + # &END QMMM &SUBSYS &CELL @@ -80,42 +103,17 @@ BASIS_SET DZVP-GTH-BLYP POTENTIAL GTH-BLYP-q6 &END KIND - &TOPOLOGY - CONN_FILE_NAME ../sample_psf/5H2O.psf - CONNECTIVITY UPSF - COORD_FILE_NAME ../sample_pdb/5H2O.pdb - COORDINATE pdb - &END TOPOLOGY &PRINT -# &ATOMIC_COORDINATES -# &END ATOMIC_COORDINATES -# &CELL -# &END CELL + # &ATOMIC_COORDINATES + # &END ATOMIC_COORDINATES + # &CELL + # &END CELL &END PRINT + &TOPOLOGY + CONNECTIVITY UPSF + CONN_FILE_NAME ../sample_psf/5H2O.psf + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/5H2O.pdb + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END FORCES - &END PRINT &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-none-force_mixing-1 - PRINT_LEVEL MEDIUM - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - STEPS 8 - ENSEMBLE REFTRAJ - &REFTRAJ - TRAJ_FILE_NAME ../sample_xyz/5H2O_adaptive.xyz - EVAL ENERGY - &END REFTRAJ - &END MD - - &PRINT - &RESTART - &END RESTART - &END PRINT - -&END MOTION diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-10.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-10.inp index 03241e7933..4a42b53b03 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-10.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-10.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-14-geep-10 + RUN_TYPE WFN_OPT +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -46,40 +52,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM - &CELL - ABC 13.0 13.0 13.0 - &END CELL ECOUPL GAUSS NOCOMPATIBILITY USE_GEEP_LIB 10 + &CELL + ABC 13.0 13.0 13.0 + &END CELL &MM_KIND H RADIUS 0.54 &END MM_KIND @@ -96,29 +102,29 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.447990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &KIND H BASIS_SET SZV-GTH @@ -132,8 +138,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-14-geep-10 - PRINT_LEVEL MEDIUM - RUN_TYPE WFN_OPT -&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-11.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-11.inp index 68b3c37079..4a913ecdd8 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-11.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-11.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-14-geep-11 + RUN_TYPE WFN_OPT +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -46,40 +52,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM - &CELL - ABC 13.0 13.0 13.0 - &END CELL ECOUPL GAUSS NOCOMPATIBILITY USE_GEEP_LIB 11 + &CELL + ABC 13.0 13.0 13.0 + &END CELL &MM_KIND H RADIUS 0.54 &END MM_KIND @@ -96,29 +102,29 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.447990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &KIND H BASIS_SET SZV-GTH @@ -132,8 +138,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-14-geep-11 - PRINT_LEVEL MEDIUM - RUN_TYPE WFN_OPT -&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-12.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-12.inp index 53efbca9f1..519d466f89 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-12.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-12.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-14-geep-12 + RUN_TYPE WFN_OPT +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -46,40 +52,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM - &CELL - ABC 13.0 13.0 13.0 - &END CELL ECOUPL GAUSS NOCOMPATIBILITY USE_GEEP_LIB 12 + &CELL + ABC 13.0 13.0 13.0 + &END CELL &MM_KIND H RADIUS 0.54 &END MM_KIND @@ -96,29 +102,29 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.447990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &KIND H BASIS_SET SZV-GTH @@ -132,8 +138,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-14-geep-12 - PRINT_LEVEL MEDIUM - RUN_TYPE WFN_OPT -&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-13.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-13.inp index 85549f7f7c..8a85747118 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-13.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-13.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-14-geep-13 + RUN_TYPE WFN_OPT +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -46,40 +52,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM - &CELL - ABC 13.0 13.0 13.0 - &END CELL ECOUPL GAUSS NOCOMPATIBILITY USE_GEEP_LIB 13 + &CELL + ABC 13.0 13.0 13.0 + &END CELL &MM_KIND H RADIUS 0.54 &END MM_KIND @@ -96,29 +102,29 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.447990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &KIND H BASIS_SET SZV-GTH @@ -132,8 +138,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-14-geep-13 - PRINT_LEVEL MEDIUM - RUN_TYPE WFN_OPT -&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-14.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-14.inp index d20d7f0246..a1a0c42ce3 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-14.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-14.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-14-geep-14 + RUN_TYPE WFN_OPT +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -46,40 +52,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM - &CELL - ABC 13.0 13.0 13.0 - &END CELL ECOUPL GAUSS NOCOMPATIBILITY USE_GEEP_LIB 14 + &CELL + ABC 13.0 13.0 13.0 + &END CELL &MM_KIND H RADIUS 0.54 &END MM_KIND @@ -96,29 +102,29 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.447990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &KIND H BASIS_SET SZV-GTH @@ -132,8 +138,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-14-geep-14 - PRINT_LEVEL MEDIUM - RUN_TYPE WFN_OPT -&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-15.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-15.inp index 2ee8ad7ce7..68291fedda 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-15.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-15.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-14-geep-15 + RUN_TYPE WFN_OPT +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -46,40 +52,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM - &CELL - ABC 13.0 13.0 13.0 - &END CELL ECOUPL GAUSS NOCOMPATIBILITY USE_GEEP_LIB 15 + &CELL + ABC 13.0 13.0 13.0 + &END CELL &MM_KIND H RADIUS 0.54 &END MM_KIND @@ -96,29 +102,29 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.447990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &KIND H BASIS_SET SZV-GTH @@ -132,8 +138,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-14-geep-15 - PRINT_LEVEL MEDIUM - RUN_TYPE WFN_OPT -&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-16.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-16.inp index a392436573..b4343b84cc 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-16.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-16.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-14-geep-16 + RUN_TYPE WFN_OPT +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -46,40 +52,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM - &CELL - ABC 13.0 13.0 13.0 - &END CELL ECOUPL GAUSS NOCOMPATIBILITY USE_GEEP_LIB 16 + &CELL + ABC 13.0 13.0 13.0 + &END CELL &MM_KIND H RADIUS 0.54 &END MM_KIND @@ -96,29 +102,29 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.447990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &KIND H BASIS_SET SZV-GTH @@ -132,8 +138,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-14-geep-16 - PRINT_LEVEL MEDIUM - RUN_TYPE WFN_OPT -&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-17.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-17.inp index 9f6a300e3a..f61626cd6e 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-17.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-17.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-14-geep-17 + RUN_TYPE WFN_OPT +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -46,40 +52,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM - &CELL - ABC 13.0 13.0 13.0 - &END CELL ECOUPL GAUSS NOCOMPATIBILITY USE_GEEP_LIB 17 + &CELL + ABC 13.0 13.0 13.0 + &END CELL &MM_KIND H RADIUS 0.54 &END MM_KIND @@ -96,29 +102,29 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.447990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &KIND H BASIS_SET SZV-GTH @@ -132,8 +138,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-14-geep-17 - PRINT_LEVEL MEDIUM - RUN_TYPE WFN_OPT -&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-18.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-18.inp index 77a9ce199c..4533f70195 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-18.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-18.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-14-geep-18 + RUN_TYPE WFN_OPT +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -46,40 +52,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM - &CELL - ABC 13.0 13.0 13.0 - &END CELL ECOUPL GAUSS NOCOMPATIBILITY USE_GEEP_LIB 18 + &CELL + ABC 13.0 13.0 13.0 + &END CELL &MM_KIND H RADIUS 0.54 &END MM_KIND @@ -96,29 +102,29 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.447990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &KIND H BASIS_SET SZV-GTH @@ -132,8 +138,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-14-geep-18 - PRINT_LEVEL MEDIUM - RUN_TYPE WFN_OPT -&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-2.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-2.inp index be50bad335..a4f7eba0e1 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-2.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-2.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-14-geep-2 + RUN_TYPE WFN_OPT +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -46,40 +52,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM - &CELL - ABC 13.0 13.0 13.0 - &END CELL ECOUPL GAUSS NOCOMPATIBILITY USE_GEEP_LIB 2 + &CELL + ABC 13.0 13.0 13.0 + &END CELL &MM_KIND H RADIUS 0.54 &END MM_KIND @@ -96,29 +102,29 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.447990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &KIND H BASIS_SET SZV-GTH @@ -132,8 +138,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-14-geep-2 - PRINT_LEVEL MEDIUM - RUN_TYPE WFN_OPT -&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-3.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-3.inp index b6e682d267..b907d0862e 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-3.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-3.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-14-geep-3 + RUN_TYPE WFN_OPT +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -46,40 +52,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM - &CELL - ABC 13.0 13.0 13.0 - &END CELL ECOUPL GAUSS NOCOMPATIBILITY USE_GEEP_LIB 3 + &CELL + ABC 13.0 13.0 13.0 + &END CELL &MM_KIND H RADIUS 0.54 &END MM_KIND @@ -96,29 +102,29 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.447990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &KIND H BASIS_SET SZV-GTH @@ -132,8 +138,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-14-geep-3 - PRINT_LEVEL MEDIUM - RUN_TYPE WFN_OPT -&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-4.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-4.inp index 40fdf022db..6ca85c6443 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-4.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-4.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-14-geep-4 + RUN_TYPE WFN_OPT +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -46,40 +52,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM - &CELL - ABC 13.0 13.0 13.0 - &END CELL ECOUPL GAUSS NOCOMPATIBILITY USE_GEEP_LIB 4 + &CELL + ABC 13.0 13.0 13.0 + &END CELL &MM_KIND H RADIUS 0.54 &END MM_KIND @@ -96,29 +102,29 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.447990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &KIND H BASIS_SET SZV-GTH @@ -132,8 +138,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-14-geep-4 - PRINT_LEVEL MEDIUM - RUN_TYPE WFN_OPT -&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-5.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-5.inp index 26f601538f..a9e9f7e482 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-5.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-5.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-14-geep-5 + RUN_TYPE WFN_OPT +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -46,40 +52,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM - &CELL - ABC 13.0 13.0 13.0 - &END CELL ECOUPL GAUSS NOCOMPATIBILITY USE_GEEP_LIB 5 + &CELL + ABC 13.0 13.0 13.0 + &END CELL &MM_KIND H RADIUS 0.54 &END MM_KIND @@ -96,29 +102,29 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.447990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &KIND H BASIS_SET SZV-GTH @@ -132,8 +138,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-14-geep-5 - PRINT_LEVEL MEDIUM - RUN_TYPE WFN_OPT -&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-6.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-6.inp index 51df053d0e..ea26577f32 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-6.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-6.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-14-geep-6 + RUN_TYPE WFN_OPT +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -46,40 +52,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM - &CELL - ABC 13.0 13.0 13.0 - &END CELL ECOUPL GAUSS NOCOMPATIBILITY USE_GEEP_LIB 6 + &CELL + ABC 13.0 13.0 13.0 + &END CELL &MM_KIND H RADIUS 0.54 &END MM_KIND @@ -96,29 +102,29 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.447990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &KIND H BASIS_SET SZV-GTH @@ -132,8 +138,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-14-geep-6 - PRINT_LEVEL MEDIUM - RUN_TYPE WFN_OPT -&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-7.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-7.inp index b66214e083..47be54517a 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-7.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-7.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-14-geep-7 + RUN_TYPE WFN_OPT +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -46,40 +52,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM - &CELL - ABC 13.0 13.0 13.0 - &END CELL ECOUPL GAUSS NOCOMPATIBILITY USE_GEEP_LIB 7 + &CELL + ABC 13.0 13.0 13.0 + &END CELL &MM_KIND H RADIUS 0.54 &END MM_KIND @@ -96,29 +102,29 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.447990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &KIND H BASIS_SET SZV-GTH @@ -132,8 +138,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-14-geep-7 - PRINT_LEVEL MEDIUM - RUN_TYPE WFN_OPT -&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-8.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-8.inp index ecc233e68d..f9f5f3bb24 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-8.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-8.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-14-geep-8 + RUN_TYPE WFN_OPT +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -46,40 +52,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM - &CELL - ABC 13.0 13.0 13.0 - &END CELL ECOUPL GAUSS NOCOMPATIBILITY USE_GEEP_LIB 8 + &CELL + ABC 13.0 13.0 13.0 + &END CELL &MM_KIND H RADIUS 0.54 &END MM_KIND @@ -96,29 +102,29 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.447990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &KIND H BASIS_SET SZV-GTH @@ -132,8 +138,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-14-geep-8 - PRINT_LEVEL MEDIUM - RUN_TYPE WFN_OPT -&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-9.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-9.inp index 3f822a5a10..50badc451d 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-9.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-9.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-14-geep-9 + RUN_TYPE WFN_OPT +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -46,40 +52,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM - &CELL - ABC 13.0 13.0 13.0 - &END CELL ECOUPL GAUSS NOCOMPATIBILITY USE_GEEP_LIB 9 + &CELL + ABC 13.0 13.0 13.0 + &END CELL &MM_KIND H RADIUS 0.54 &END MM_KIND @@ -96,29 +102,29 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.447990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &KIND H BASIS_SET SZV-GTH @@ -132,8 +138,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-14-geep-9 - PRINT_LEVEL MEDIUM - RUN_TYPE WFN_OPT -&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-10.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-10.inp index 914f6cf4fa..ca5cefb131 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-10.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-10.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-14-geep-10 + RUN_TYPE WFN_OPT +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -46,40 +52,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM - &CELL - ABC 13.0 13.0 13.0 - &END CELL ECOUPL S-WAVE NOCOMPATIBILITY USE_GEEP_LIB 10 + &CELL + ABC 13.0 13.0 13.0 + &END CELL &MM_KIND H RADIUS 0.54 &END MM_KIND @@ -96,29 +102,29 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.447990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &KIND H BASIS_SET SZV-GTH @@ -132,8 +138,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-14-geep-10 - PRINT_LEVEL MEDIUM - RUN_TYPE WFN_OPT -&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-11.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-11.inp index 83fadafaec..0fa42905e0 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-11.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-11.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-14-geep-11 + RUN_TYPE WFN_OPT +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -46,40 +52,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM - &CELL - ABC 13.0 13.0 13.0 - &END CELL ECOUPL S-WAVE NOCOMPATIBILITY USE_GEEP_LIB 11 + &CELL + ABC 13.0 13.0 13.0 + &END CELL &MM_KIND H RADIUS 0.54 &END MM_KIND @@ -96,29 +102,29 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.447990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &KIND H BASIS_SET SZV-GTH @@ -132,8 +138,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-14-geep-11 - PRINT_LEVEL MEDIUM - RUN_TYPE WFN_OPT -&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-12.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-12.inp index ef34d3934d..51dc0addfb 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-12.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-12.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-14-geep-12 + RUN_TYPE WFN_OPT +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -46,40 +52,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM - &CELL - ABC 13.0 13.0 13.0 - &END CELL ECOUPL S-WAVE NOCOMPATIBILITY USE_GEEP_LIB 12 + &CELL + ABC 13.0 13.0 13.0 + &END CELL &MM_KIND H RADIUS 0.54 &END MM_KIND @@ -96,29 +102,29 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.447990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &KIND H BASIS_SET SZV-GTH @@ -132,8 +138,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-14-geep-12 - PRINT_LEVEL MEDIUM - RUN_TYPE WFN_OPT -&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-13.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-13.inp index 325e76d3c5..f62fada4a9 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-13.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-13.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-14-geep-13 + RUN_TYPE WFN_OPT +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -46,40 +52,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM - &CELL - ABC 13.0 13.0 13.0 - &END CELL ECOUPL S-WAVE NOCOMPATIBILITY USE_GEEP_LIB 13 + &CELL + ABC 13.0 13.0 13.0 + &END CELL &MM_KIND H RADIUS 0.54 &END MM_KIND @@ -96,29 +102,29 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.447990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &KIND H BASIS_SET SZV-GTH @@ -132,8 +138,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-14-geep-13 - PRINT_LEVEL MEDIUM - RUN_TYPE WFN_OPT -&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-14.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-14.inp index 44bac09a53..8a6ea35aa0 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-14.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-14.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-14-geep-14 + RUN_TYPE WFN_OPT +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -46,40 +52,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM - &CELL - ABC 13.0 13.0 13.0 - &END CELL ECOUPL S-WAVE NOCOMPATIBILITY USE_GEEP_LIB 14 + &CELL + ABC 13.0 13.0 13.0 + &END CELL &MM_KIND H RADIUS 0.54 &END MM_KIND @@ -96,29 +102,29 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.447990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &KIND H BASIS_SET SZV-GTH @@ -132,8 +138,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-14-geep-14 - PRINT_LEVEL MEDIUM - RUN_TYPE WFN_OPT -&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-15.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-15.inp index 866ec8b631..2739a7b86d 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-15.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-15.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-14-geep-15 + RUN_TYPE WFN_OPT +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -46,40 +52,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM - &CELL - ABC 13.0 13.0 13.0 - &END CELL ECOUPL S-WAVE NOCOMPATIBILITY USE_GEEP_LIB 15 + &CELL + ABC 13.0 13.0 13.0 + &END CELL &MM_KIND H RADIUS 0.54 &END MM_KIND @@ -96,29 +102,29 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.447990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &KIND H BASIS_SET SZV-GTH @@ -132,8 +138,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-14-geep-15 - PRINT_LEVEL MEDIUM - RUN_TYPE WFN_OPT -&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-16.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-16.inp index 73650a8070..d850f4b3e6 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-16.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-16.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-14-geep-16 + RUN_TYPE WFN_OPT +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -46,40 +52,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM - &CELL - ABC 13.0 13.0 13.0 - &END CELL ECOUPL S-WAVE NOCOMPATIBILITY USE_GEEP_LIB 16 + &CELL + ABC 13.0 13.0 13.0 + &END CELL &MM_KIND H RADIUS 0.54 &END MM_KIND @@ -96,29 +102,29 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.447990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &KIND H BASIS_SET SZV-GTH @@ -132,8 +138,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-14-geep-16 - PRINT_LEVEL MEDIUM - RUN_TYPE WFN_OPT -&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-17.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-17.inp index 3a835f5345..0654f1224c 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-17.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-17.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-14-geep-17 + RUN_TYPE WFN_OPT +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -46,40 +52,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM - &CELL - ABC 13.0 13.0 13.0 - &END CELL ECOUPL S-WAVE NOCOMPATIBILITY USE_GEEP_LIB 17 + &CELL + ABC 13.0 13.0 13.0 + &END CELL &MM_KIND H RADIUS 0.54 &END MM_KIND @@ -96,29 +102,29 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.447990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &KIND H BASIS_SET SZV-GTH @@ -132,8 +138,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-14-geep-17 - PRINT_LEVEL MEDIUM - RUN_TYPE WFN_OPT -&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-18.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-18.inp index 2489fe365b..b3273d1f0e 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-18.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-18.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-14-geep-18 + RUN_TYPE WFN_OPT +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -46,40 +52,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM - &CELL - ABC 13.0 13.0 13.0 - &END CELL ECOUPL S-WAVE NOCOMPATIBILITY USE_GEEP_LIB 18 + &CELL + ABC 13.0 13.0 13.0 + &END CELL &MM_KIND H RADIUS 0.54 &END MM_KIND @@ -96,29 +102,29 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.447990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &KIND H BASIS_SET SZV-GTH @@ -132,8 +138,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-14-geep-18 - PRINT_LEVEL MEDIUM - RUN_TYPE WFN_OPT -&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-2.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-2.inp index 296b293ba7..43583c4907 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-2.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-2.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-14-geep-2 + RUN_TYPE WFN_OPT +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -46,40 +52,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM - &CELL - ABC 13.0 13.0 13.0 - &END CELL ECOUPL S-WAVE NOCOMPATIBILITY USE_GEEP_LIB 2 + &CELL + ABC 13.0 13.0 13.0 + &END CELL &MM_KIND H RADIUS 0.54 &END MM_KIND @@ -96,29 +102,29 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.447990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &KIND H BASIS_SET SZV-GTH @@ -132,8 +138,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-14-geep-2 - PRINT_LEVEL MEDIUM - RUN_TYPE WFN_OPT -&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-3.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-3.inp index b7f40bc769..f7f9514f4e 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-3.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-3.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-14-geep-3 + RUN_TYPE WFN_OPT +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -46,40 +52,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM - &CELL - ABC 13.0 13.0 13.0 - &END CELL ECOUPL S-WAVE NOCOMPATIBILITY USE_GEEP_LIB 3 + &CELL + ABC 13.0 13.0 13.0 + &END CELL &MM_KIND H RADIUS 0.54 &END MM_KIND @@ -96,29 +102,29 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.447990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &KIND H BASIS_SET SZV-GTH @@ -132,8 +138,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-14-geep-3 - PRINT_LEVEL MEDIUM - RUN_TYPE WFN_OPT -&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-4.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-4.inp index 4dd44dbd58..d1ccb0121c 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-4.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-4.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-14-geep-4 + RUN_TYPE WFN_OPT +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -46,40 +52,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM - &CELL - ABC 13.0 13.0 13.0 - &END CELL ECOUPL S-WAVE NOCOMPATIBILITY USE_GEEP_LIB 4 + &CELL + ABC 13.0 13.0 13.0 + &END CELL &MM_KIND H RADIUS 0.54 &END MM_KIND @@ -96,29 +102,29 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.447990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &KIND H BASIS_SET SZV-GTH @@ -132,8 +138,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-14-geep-4 - PRINT_LEVEL MEDIUM - RUN_TYPE WFN_OPT -&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-5.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-5.inp index bd04fc50db..dde4641131 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-5.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-5.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-14-geep-5 + RUN_TYPE WFN_OPT +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -46,40 +52,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM - &CELL - ABC 13.0 13.0 13.0 - &END CELL ECOUPL S-WAVE NOCOMPATIBILITY USE_GEEP_LIB 5 + &CELL + ABC 13.0 13.0 13.0 + &END CELL &MM_KIND H RADIUS 0.54 &END MM_KIND @@ -96,29 +102,29 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.447990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &KIND H BASIS_SET SZV-GTH @@ -132,8 +138,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-14-geep-5 - PRINT_LEVEL MEDIUM - RUN_TYPE WFN_OPT -&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-6.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-6.inp index 8b07341006..8e18ce446f 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-6.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-6.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-14-geep-6 + RUN_TYPE WFN_OPT +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -46,40 +52,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM - &CELL - ABC 13.0 13.0 13.0 - &END CELL ECOUPL S-WAVE NOCOMPATIBILITY USE_GEEP_LIB 6 + &CELL + ABC 13.0 13.0 13.0 + &END CELL &MM_KIND H RADIUS 0.54 &END MM_KIND @@ -96,29 +102,29 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.447990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &KIND H BASIS_SET SZV-GTH @@ -132,8 +138,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-14-geep-6 - PRINT_LEVEL MEDIUM - RUN_TYPE WFN_OPT -&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-7.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-7.inp index 8a1f582e66..afc99768bf 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-7.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-7.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-14-geep-7 + RUN_TYPE WFN_OPT +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -46,40 +52,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM - &CELL - ABC 13.0 13.0 13.0 - &END CELL ECOUPL S-WAVE NOCOMPATIBILITY USE_GEEP_LIB 7 + &CELL + ABC 13.0 13.0 13.0 + &END CELL &MM_KIND H RADIUS 0.54 &END MM_KIND @@ -96,29 +102,29 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.447990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &KIND H BASIS_SET SZV-GTH @@ -132,8 +138,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-14-geep-7 - PRINT_LEVEL MEDIUM - RUN_TYPE WFN_OPT -&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-8.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-8.inp index e3efacc259..1cc9898eac 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-8.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-8.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-14-geep-8 + RUN_TYPE WFN_OPT +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -46,40 +52,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM - &CELL - ABC 13.0 13.0 13.0 - &END CELL ECOUPL S-WAVE NOCOMPATIBILITY USE_GEEP_LIB 8 + &CELL + ABC 13.0 13.0 13.0 + &END CELL &MM_KIND H RADIUS 0.54 &END MM_KIND @@ -96,29 +102,29 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.447990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &KIND H BASIS_SET SZV-GTH @@ -132,8 +138,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-14-geep-8 - PRINT_LEVEL MEDIUM - RUN_TYPE WFN_OPT -&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-9.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-9.inp index 459415ba7c..19c09948c0 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-9.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-9.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gauss-14-geep-9 + RUN_TYPE WFN_OPT +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -46,40 +52,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM - &CELL - ABC 13.0 13.0 13.0 - &END CELL ECOUPL S-WAVE NOCOMPATIBILITY USE_GEEP_LIB 9 + &CELL + ABC 13.0 13.0 13.0 + &END CELL &MM_KIND H RADIUS 0.54 &END MM_KIND @@ -96,29 +102,29 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.447990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &KIND H BASIS_SET SZV-GTH @@ -132,8 +138,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gauss-14-geep-9 - PRINT_LEVEL MEDIUM - RUN_TYPE WFN_OPT -&END GLOBAL diff --git a/tests/QMMM/QS/regtest-3/C11H24-qmmm-gauss-0.inp b/tests/QMMM/QS/regtest-3/C11H24-qmmm-gauss-0.inp index 43de285431..217065c2c2 100644 --- a/tests/QMMM/QS/regtest-3/C11H24-qmmm-gauss-0.inp +++ b/tests/QMMM/QS/regtest-3/C11H24-qmmm-gauss-0.inp @@ -1,3 +1,16 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT C11H24-qmmm-gauss-0 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + OPTIMIZER BFGS + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -19,25 +32,25 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../sample_pot/butane.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/butane.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD &END POISSON &END MM &QMMM + ECOUPL GAUSS MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY &CELL ABC 10.0 10.0 10.0 &END CELL - ECOUPL GAUSS - NOCOMPATIBILITY &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -48,8 +61,8 @@ FIST_SCALE_FACTOR 0.0 LINK_TYPE IMOMM MM_INDEX 11 - QM_INDEX 14 QMMM_SCALE_FACTOR 0.0 + QM_INDEX 14 RADIUS 0.80 &END LINK &LINK @@ -57,8 +70,8 @@ FIST_SCALE_FACTOR 0.0 LINK_TYPE IMOMM MM_INDEX 26 - QM_INDEX 23 QMMM_SCALE_FACTOR 0.0 + QM_INDEX 23 RADIUS 0.80 &END LINK &MM_KIND CTL2 @@ -79,16 +92,16 @@ &QM_KIND H MM_INDEX 15 16 18 19 21 22 24 25 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # LINKS - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # LINKS + # + # &END QMMM &SUBSYS &CELL @@ -104,19 +117,8 @@ &END KIND &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../sample_pdb/C11H24.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/C11H24.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT C11H24-qmmm-gauss-0 - PRINT_LEVEL MEDIUM - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - OPTIMIZER BFGS - &END GEO_OPT -&END MOTION diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-0.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-0.inp index b36018de77..50ce4fafce 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-0.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-0.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT C4H10-qmmm-gauss-0 + RUN_TYPE WFN_OPT +&END GLOBAL + &FORCE_EVAL METHOD QS &DFT @@ -22,20 +28,20 @@ ABC 7.0 7.0 7.0 &END CELL &COORD - C 2.613500 1.706000 3.004500 - C 2.455500 3.240000 3.180500 - C 3.612500 3.755000 4.046500 - C 4.408500 4.809000 3.305500 - H 3.641500 1.437000 3.081500 - H 2.169500 1.377000 2.134500 - H 2.046500 1.221000 3.696500 - H 1.561500 3.506000 3.783500 - H 2.435500 3.725000 2.256500 - H 4.272500 3.023000 4.358500 - H 3.093500 4.265000 4.865500 - H 5.438500 4.649000 3.456500 - H 4.113500 5.779000 3.625500 - H 4.185500 4.695000 2.283500 + C 2.613500 1.706000 3.004500 + C 2.455500 3.240000 3.180500 + C 3.612500 3.755000 4.046500 + C 4.408500 4.809000 3.305500 + H 3.641500 1.437000 3.081500 + H 2.169500 1.377000 2.134500 + H 2.046500 1.221000 3.696500 + H 1.561500 3.506000 3.783500 + H 2.435500 3.725000 2.256500 + H 4.272500 3.023000 4.358500 + H 3.093500 4.265000 4.865500 + H 5.438500 4.649000 3.456500 + H 4.113500 5.779000 3.625500 + H 4.185500 4.695000 2.283500 &END COORD &KIND H BASIS_SET SZV-GTH @@ -47,8 +53,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT C4H10-qmmm-gauss-0 - RUN_TYPE WFN_OPT - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-1.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-1.inp index 0da9a6c990..e9f34df1ef 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-1.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-1.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT C4H10-qmmm-gauss-1 + RUN_TYPE WFN_OPT +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -19,25 +25,25 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../sample_pot/butane.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/butane.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD &END POISSON &END MM &QMMM + ECOUPL GAUSS MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY &CELL ABC 7.0 7.0 7.0 &END CELL - ECOUPL GAUSS - NOCOMPATIBILITY &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -55,16 +61,16 @@ &QM_KIND H MM_INDEX 2 3 4 6 7 9 10 12 13 14 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # LINKS - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # LINKS + # + # &END QMMM &SUBSYS &CELL @@ -80,13 +86,8 @@ &END KIND &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../sample_pdb/butane.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/butane.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT C4H10-qmmm-gauss-1 - PRINT_LEVEL MEDIUM - RUN_TYPE WFN_OPT -&END GLOBAL diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-10.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-10.inp index 864411d6ec..21394bcf8b 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-10.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-10.inp @@ -1,3 +1,16 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT C4H10-qmmm-gauss-10 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + OPTIMIZER BFGS + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -19,25 +32,25 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../sample_pot/butane.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/butane.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD &END POISSON &END MM &QMMM + ECOUPL GAUSS MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY &CELL ABC 7.0 7.0 7.0 &END CELL - ECOUPL GAUSS - NOCOMPATIBILITY &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -73,16 +86,16 @@ &QM_KIND H MM_INDEX 6 7 9 10 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # LINKS - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # LINKS + # + # &END QMMM &SUBSYS &CELL @@ -102,19 +115,8 @@ &END KIND &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../sample_pdb/butane.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/butane.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT C4H10-qmmm-gauss-10 - PRINT_LEVEL MEDIUM - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - OPTIMIZER BFGS - &END GEO_OPT -&END MOTION diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-11.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-11.inp index d5265f5309..a29712a027 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-11.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-11.inp @@ -1,3 +1,16 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT C4H10-qmmm-gauss-11 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + OPTIMIZER BFGS + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -20,25 +33,25 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../sample_pot/butane.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/butane.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD &END POISSON &END MM &QMMM + ECOUPL GAUSS MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY &CELL ABC 7.0 7.0 7.0 &END CELL - ECOUPL GAUSS - NOCOMPATIBILITY &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -68,16 +81,16 @@ &QM_KIND H MM_INDEX 6 7 9 10 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # LINKS - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # LINKS + # + # &END QMMM &SUBSYS &CELL @@ -97,19 +110,8 @@ &END KIND &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../sample_pdb/butane.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/butane.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT C4H10-qmmm-gauss-11 - PRINT_LEVEL MEDIUM - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - OPTIMIZER BFGS - &END GEO_OPT -&END MOTION diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-12.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-12.inp index 84c74caaad..be89afa463 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-12.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-12.inp @@ -1,3 +1,18 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT C4H10-qmmm-gauss-12 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 3 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -19,25 +34,36 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../sample_pot/butane.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/butane.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD &END POISSON &END MM &QMMM + ECOUPL GAUSS MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # LINKS + # + # + PARALLEL_SCHEME GRID &CELL ABC 7.0 7.0 7.0 &END CELL - ECOUPL GAUSS - NOCOMPATIBILITY &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -84,17 +110,6 @@ &QM_KIND H MM_INDEX 6 7 9 10 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # LINKS - # - # - PARALLEL_SCHEME GRID &END QMMM &SUBSYS &CELL @@ -110,21 +125,8 @@ &END KIND &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../sample_pdb/butane.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/butane.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT C4H10-qmmm-gauss-12 - PRINT_LEVEL MEDIUM - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 3 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-2.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-2.inp index 6a89c3f0e2..f505960827 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-2.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-2.inp @@ -1,3 +1,16 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT C4H10-qmmm-gauss-2 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + OPTIMIZER BFGS + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -19,25 +32,25 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../sample_pot/butane.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/butane.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD &END POISSON &END MM &QMMM + ECOUPL GAUSS MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY &CELL ABC 7.0 7.0 7.0 &END CELL - ECOUPL GAUSS - NOCOMPATIBILITY &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -71,16 +84,16 @@ &QM_KIND H MM_INDEX 6 7 9 10 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # LINKS - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # LINKS + # + # &END QMMM &SUBSYS &CELL @@ -96,19 +109,8 @@ &END KIND &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../sample_pdb/butane.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/butane.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT C4H10-qmmm-gauss-2 - PRINT_LEVEL MEDIUM - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - OPTIMIZER BFGS - &END GEO_OPT -&END MOTION diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-3.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-3.inp index 6e8b808535..a38c7b8386 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-3.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-3.inp @@ -1,3 +1,18 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT C4H10-qmmm-gauss-3 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 3 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -19,25 +34,25 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../sample_pot/butane.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/butane.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD &END POISSON &END MM &QMMM + ECOUPL GAUSS MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY &CELL ABC 7.0 7.0 7.0 &END CELL - ECOUPL GAUSS - NOCOMPATIBILITY &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -48,8 +63,8 @@ FIST_SCALE_FACTOR 0.0 LINK_TYPE IMOMM MM_INDEX 1 - QM_INDEX 5 QMMM_SCALE_FACTOR 0.0 + QM_INDEX 5 RADIUS 0.80 &END LINK &LINK @@ -57,8 +72,8 @@ FIST_SCALE_FACTOR 0.0 LINK_TYPE IMOMM MM_INDEX 11 - QM_INDEX 8 QMMM_SCALE_FACTOR 0.0 + QM_INDEX 8 RADIUS 0.80 &END LINK &MM_KIND CTL3 @@ -73,16 +88,16 @@ &QM_KIND H MM_INDEX 6 7 9 10 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # LINKS - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # LINKS + # + # &END QMMM &SUBSYS &CELL @@ -98,21 +113,8 @@ &END KIND &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../sample_pdb/butane.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/butane.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT C4H10-qmmm-gauss-3 - PRINT_LEVEL MEDIUM - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 3 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-4.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-4.inp index 13ac77f853..ca2383ee29 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-4.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-4.inp @@ -1,3 +1,18 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT C4H10-qmmm-gauss-4 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 3 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -19,25 +34,25 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../sample_pot/butane.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/butane.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD &END POISSON &END MM &QMMM + ECOUPL GAUSS MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY &CELL ABC 7.0 7.0 7.0 &END CELL - ECOUPL GAUSS - NOCOMPATIBILITY &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -69,16 +84,16 @@ &QM_KIND H MM_INDEX 6 7 9 10 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # LINKS - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # LINKS + # + # &END QMMM &SUBSYS &CELL @@ -94,21 +109,8 @@ &END KIND &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../sample_pdb/butane.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/butane.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT C4H10-qmmm-gauss-4 - PRINT_LEVEL MEDIUM - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 3 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-5.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-5.inp index 91bc633b97..099e4b53ac 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-5.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-5.inp @@ -1,3 +1,18 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT C4H10-qmmm-gauss-5 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 3 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -19,25 +34,25 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../sample_pot/butane.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/butane.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD &END POISSON &END MM &QMMM + ECOUPL GAUSS MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY &CELL ABC 7.0 7.0 7.0 &END CELL - ECOUPL GAUSS - NOCOMPATIBILITY &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -74,16 +89,16 @@ &QM_KIND H MM_INDEX 6 7 9 10 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # LINKS - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # LINKS + # + # &END QMMM &SUBSYS &CELL @@ -99,21 +114,8 @@ &END KIND &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../sample_pdb/butane.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/butane.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT C4H10-qmmm-gauss-5 - PRINT_LEVEL MEDIUM - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 3 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-6.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-6.inp index d4f23f9c6a..80d105cf99 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-6.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-6.inp @@ -1,3 +1,18 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT C4H10-qmmm-gauss-6 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 3 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -19,25 +34,25 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../sample_pot/butane.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/butane.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD &END POISSON &END MM &QMMM + ECOUPL GAUSS MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY &CELL ABC 7.0 7.0 7.0 &END CELL - ECOUPL GAUSS - NOCOMPATIBILITY &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -84,16 +99,16 @@ &QM_KIND H MM_INDEX 6 7 9 10 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # LINKS - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # LINKS + # + # &END QMMM &SUBSYS &CELL @@ -109,21 +124,8 @@ &END KIND &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../sample_pdb/butane.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/butane.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT C4H10-qmmm-gauss-6 - PRINT_LEVEL MEDIUM - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 3 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-7.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-7.inp index 6416ce1173..bfb4f80017 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-7.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-7.inp @@ -1,3 +1,18 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT C4H10-qmmm-gauss-7 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 3 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -19,25 +34,25 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../sample_pot/butane.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/butane.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD &END POISSON &END MM &QMMM + ECOUPL GAUSS MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY &CELL ABC 7.0 7.0 7.0 &END CELL - ECOUPL GAUSS - NOCOMPATIBILITY &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -106,16 +121,16 @@ &QM_KIND H MM_INDEX 6 7 9 10 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # LINKS - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # LINKS + # + # &END QMMM &SUBSYS &CELL @@ -131,21 +146,8 @@ &END KIND &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../sample_pdb/butane.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/butane.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT C4H10-qmmm-gauss-7 - PRINT_LEVEL MEDIUM - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 3 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-9.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-9.inp index 97365bda8c..e3cfc6b0cf 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-9.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-9.inp @@ -1,3 +1,16 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT C4H10-qmmm-gauss-9 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + OPTIMIZER BFGS + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -19,25 +32,25 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../sample_pot/butane.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/butane.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD &END POISSON &END MM &QMMM + ECOUPL GAUSS MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY &CELL ABC 7.0 7.0 7.0 &END CELL - ECOUPL GAUSS - NOCOMPATIBILITY &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -47,16 +60,16 @@ ALPHA 1.50 LINK_TYPE IMOMM MM_INDEX 1 - QM_INDEX 5 QMMM_SCALE_FACTOR 0.0 + QM_INDEX 5 RADIUS 0.80 &END LINK &LINK ALPHA 1.50 LINK_TYPE IMOMM MM_INDEX 11 - QM_INDEX 8 QMMM_SCALE_FACTOR 0.0 + QM_INDEX 8 RADIUS 0.80 &END LINK &MM_KIND CTL3 @@ -71,16 +84,16 @@ &QM_KIND H MM_INDEX 6 7 9 10 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # LINKS - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # LINKS + # + # &END QMMM &SUBSYS &CELL @@ -96,19 +109,8 @@ &END KIND &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../sample_pdb/butane.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/butane.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT C4H10-qmmm-gauss-9 - PRINT_LEVEL MEDIUM - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - OPTIMIZER BFGS - &END GEO_OPT -&END MOTION diff --git a/tests/QMMM/QS/regtest-3/constr.inp b/tests/QMMM/QS/regtest-3/constr.inp index 400ea1b0f1..e7ffecd0cc 100644 --- a/tests/QMMM/QS/regtest-3/constr.inp +++ b/tests/QMMM/QS/regtest-3/constr.inp @@ -1,3 +1,21 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT constr + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &CONSTRAINT + &FIXED_ATOMS + MM_SUBSYS ATOMIC + &END FIXED_ATOMS + &END CONSTRAINT + &GEO_OPT + MAX_ITER 3 + OPTIMIZER BFGS + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -19,26 +37,26 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../sample_pot/butane.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/butane.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD &END POISSON &END MM &QMMM + CENTER NEVER + ECOUPL GAUSS MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY &CELL ABC 10.0 10.0 10.0 &END CELL - ECOUPL GAUSS - NOCOMPATIBILITY - CENTER NEVER &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -49,8 +67,8 @@ FIST_SCALE_FACTOR 0.0 LINK_TYPE IMOMM MM_INDEX 11 - QM_INDEX 14 QMMM_SCALE_FACTOR 0.0 + QM_INDEX 14 RADIUS 0.80 &END LINK &LINK @@ -58,8 +76,8 @@ FIST_SCALE_FACTOR 0.0 LINK_TYPE IMOMM MM_INDEX 26 - QM_INDEX 23 QMMM_SCALE_FACTOR 0.0 + QM_INDEX 23 RADIUS 0.80 &END LINK &MM_KIND CTL2 @@ -80,58 +98,58 @@ &QM_KIND H MM_INDEX 15 16 18 19 21 22 24 25 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # LINKS - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # LINKS + # + # &END QMMM &SUBSYS &CELL ABC 15.0 15.0 15.0 &END CELL &COORD - CTL3 5.2415000000 8.5880000000 0.4115000000 - HAL3 6.3305000000 8.5880000000 0.4115000000 - HAL3 4.8785000000 9.6150000000 0.4115000000 - HAL3 4.8785000000 8.0750000000 -0.4775000000 - CTL2 4.7585000000 7.9040000000 1.5955000000 - HAL2 5.1215000000 8.4180000000 2.4845000000 - HAL2 3.6695000000 7.9040000000 1.5955000000 - CTL2 5.2415000000 6.5370000000 1.5955000000 - HAL2 6.3305000000 6.5370000000 1.5955000000 - HAL2 4.8785000000 6.0240000000 0.7065000000 - CTL2 4.7585000000 5.8540000000 2.7795000000 - HAL2 5.1215000000 4.8270000000 2.7795000000 - HAL2 3.6695000000 5.8540000000 2.7795000000 - CTL2 5.2415000000 6.5370000000 3.9635000000 - HAL2 6.3305000000 6.5370000000 3.9635000000 - HAL2 4.8785000000 7.5640000000 3.9635000000 - CTL2 4.7585000000 5.8540000000 5.1475000000 - HAL2 5.1215000000 6.3670000000 6.0365000000 - HAL2 3.6695000000 5.8540000000 5.1475000000 - CTL2 5.2415000000 4.4870000000 5.1475000000 - HAL2 6.3305000000 4.4870000000 5.1475000000 - HAL2 4.8785000000 3.9730000000 4.2585000000 - CTL2 4.7585000000 3.8030000000 6.3315000000 - HAL2 5.1215000000 4.3170000000 7.2205000000 - HAL2 3.6695000000 3.8030000000 6.3315000000 - CTL2 5.2415000000 2.4360000000 6.3315000000 - HAL2 6.3305000000 2.4360000000 6.3315000000 - HAL2 4.8785000000 1.9230000000 5.4415000000 - CTL2 4.7585000000 1.7530000000 7.5155000000 - HAL2 5.1215000000 2.2660000000 8.4045000000 - HAL2 3.6695000000 1.7530000000 7.5155000000 - CTL3 5.2415000000 0.3860000000 7.5155000000 - HAL3 6.3305000000 0.3860000000 7.5155000000 - HAL3 4.9055000000 -0.0900000000 8.3385000000 - HAL3 4.8785000000 -0.1280000000 6.6255000000 - &END + CTL3 5.2415000000 8.5880000000 0.4115000000 + HAL3 6.3305000000 8.5880000000 0.4115000000 + HAL3 4.8785000000 9.6150000000 0.4115000000 + HAL3 4.8785000000 8.0750000000 -0.4775000000 + CTL2 4.7585000000 7.9040000000 1.5955000000 + HAL2 5.1215000000 8.4180000000 2.4845000000 + HAL2 3.6695000000 7.9040000000 1.5955000000 + CTL2 5.2415000000 6.5370000000 1.5955000000 + HAL2 6.3305000000 6.5370000000 1.5955000000 + HAL2 4.8785000000 6.0240000000 0.7065000000 + CTL2 4.7585000000 5.8540000000 2.7795000000 + HAL2 5.1215000000 4.8270000000 2.7795000000 + HAL2 3.6695000000 5.8540000000 2.7795000000 + CTL2 5.2415000000 6.5370000000 3.9635000000 + HAL2 6.3305000000 6.5370000000 3.9635000000 + HAL2 4.8785000000 7.5640000000 3.9635000000 + CTL2 4.7585000000 5.8540000000 5.1475000000 + HAL2 5.1215000000 6.3670000000 6.0365000000 + HAL2 3.6695000000 5.8540000000 5.1475000000 + CTL2 5.2415000000 4.4870000000 5.1475000000 + HAL2 6.3305000000 4.4870000000 5.1475000000 + HAL2 4.8785000000 3.9730000000 4.2585000000 + CTL2 4.7585000000 3.8030000000 6.3315000000 + HAL2 5.1215000000 4.3170000000 7.2205000000 + HAL2 3.6695000000 3.8030000000 6.3315000000 + CTL2 5.2415000000 2.4360000000 6.3315000000 + HAL2 6.3305000000 2.4360000000 6.3315000000 + HAL2 4.8785000000 1.9230000000 5.4415000000 + CTL2 4.7585000000 1.7530000000 7.5155000000 + HAL2 5.1215000000 2.2660000000 8.4045000000 + HAL2 3.6695000000 1.7530000000 7.5155000000 + CTL3 5.2415000000 0.3860000000 7.5155000000 + HAL3 6.3305000000 0.3860000000 7.5155000000 + HAL3 4.9055000000 -0.0900000000 8.3385000000 + HAL3 4.8785000000 -0.1280000000 6.6255000000 + &END COORD &KIND H BASIS_SET SZV-GTH POTENTIAL GTH-PADE-q1 @@ -142,24 +160,8 @@ &END KIND &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../sample_pdb/C11H24.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/C11H24.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT constr - PRINT_LEVEL MEDIUM - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &CONSTRAINT - &FIXED_ATOMS - MM_SUBSYS ATOMIC - &END - &END - &GEO_OPT - MAX_ITER 3 - OPTIMIZER BFGS - &END GEO_OPT -&END MOTION diff --git a/tests/QMMM/QS/regtest-3/constr_hb_mm.inp b/tests/QMMM/QS/regtest-3/constr_hb_mm.inp index 5b3d6c25f2..ed631432f8 100644 --- a/tests/QMMM/QS/regtest-3/constr_hb_mm.inp +++ b/tests/QMMM/QS/regtest-3/constr_hb_mm.inp @@ -1,3 +1,22 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT constr_hb_mm + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &HBONDS + EXCLUDE_QM + &END HBONDS + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 2 + TIMESTEP 0.2 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -19,26 +38,26 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../sample_pot/butane.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/butane.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD &END POISSON &END MM &QMMM + CENTER NEVER + ECOUPL GAUSS MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY &CELL ABC 10.0 10.0 10.0 &END CELL - ECOUPL GAUSS - NOCOMPATIBILITY - CENTER NEVER &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -49,8 +68,8 @@ FIST_SCALE_FACTOR 0.0 LINK_TYPE IMOMM MM_INDEX 11 - QM_INDEX 14 QMMM_SCALE_FACTOR 0.0 + QM_INDEX 14 RADIUS 0.80 &END LINK &LINK @@ -58,8 +77,8 @@ FIST_SCALE_FACTOR 0.0 LINK_TYPE IMOMM MM_INDEX 26 - QM_INDEX 23 QMMM_SCALE_FACTOR 0.0 + QM_INDEX 23 RADIUS 0.80 &END LINK &MM_KIND CTL2 @@ -80,58 +99,58 @@ &QM_KIND H MM_INDEX 15 16 18 19 21 22 24 25 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # LINKS - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # LINKS + # + # &END QMMM &SUBSYS &CELL ABC 15.0 15.0 15.0 &END CELL &COORD - CTL3 5.2415000000 8.5880000000 0.4115000000 - HAL3 6.3305000000 8.5880000000 0.4115000000 - HAL3 4.8785000000 9.6150000000 0.4115000000 - HAL3 4.8785000000 8.0750000000 -0.4775000000 - CTL2 4.7585000000 7.9040000000 1.5955000000 - HAL2 5.1215000000 8.4180000000 2.4845000000 - HAL2 3.6695000000 7.9040000000 1.5955000000 - CTL2 5.2415000000 6.5370000000 1.5955000000 - HAL2 6.3305000000 6.5370000000 1.5955000000 - HAL2 4.8785000000 6.0240000000 0.7065000000 - CTL2 4.7585000000 5.8540000000 2.7795000000 - HAL2 5.1215000000 4.8270000000 2.7795000000 - HAL2 3.6695000000 5.8540000000 2.7795000000 - CTL2 5.2415000000 6.5370000000 3.9635000000 - HAL2 6.3305000000 6.5370000000 3.9635000000 - HAL2 4.8785000000 7.5640000000 3.9635000000 - CTL2 4.7585000000 5.8540000000 5.1475000000 - HAL2 5.1215000000 6.3670000000 6.0365000000 - HAL2 3.6695000000 5.8540000000 5.1475000000 - CTL2 5.2415000000 4.4870000000 5.1475000000 - HAL2 6.3305000000 4.4870000000 5.1475000000 - HAL2 4.8785000000 3.9730000000 4.2585000000 - CTL2 4.7585000000 3.8030000000 6.3315000000 - HAL2 5.1215000000 4.3170000000 7.2205000000 - HAL2 3.6695000000 3.8030000000 6.3315000000 - CTL2 5.2415000000 2.4360000000 6.3315000000 - HAL2 6.3305000000 2.4360000000 6.3315000000 - HAL2 4.8785000000 1.9230000000 5.4415000000 - CTL2 4.7585000000 1.7530000000 7.5155000000 - HAL2 5.1215000000 2.2660000000 8.4045000000 - HAL2 3.6695000000 1.7530000000 7.5155000000 - CTL3 5.2415000000 0.3860000000 7.5155000000 - HAL3 6.3305000000 0.3860000000 7.5155000000 - HAL3 4.9055000000 -0.0900000000 8.3385000000 - HAL3 4.8785000000 -0.1280000000 6.6255000000 - &END + CTL3 5.2415000000 8.5880000000 0.4115000000 + HAL3 6.3305000000 8.5880000000 0.4115000000 + HAL3 4.8785000000 9.6150000000 0.4115000000 + HAL3 4.8785000000 8.0750000000 -0.4775000000 + CTL2 4.7585000000 7.9040000000 1.5955000000 + HAL2 5.1215000000 8.4180000000 2.4845000000 + HAL2 3.6695000000 7.9040000000 1.5955000000 + CTL2 5.2415000000 6.5370000000 1.5955000000 + HAL2 6.3305000000 6.5370000000 1.5955000000 + HAL2 4.8785000000 6.0240000000 0.7065000000 + CTL2 4.7585000000 5.8540000000 2.7795000000 + HAL2 5.1215000000 4.8270000000 2.7795000000 + HAL2 3.6695000000 5.8540000000 2.7795000000 + CTL2 5.2415000000 6.5370000000 3.9635000000 + HAL2 6.3305000000 6.5370000000 3.9635000000 + HAL2 4.8785000000 7.5640000000 3.9635000000 + CTL2 4.7585000000 5.8540000000 5.1475000000 + HAL2 5.1215000000 6.3670000000 6.0365000000 + HAL2 3.6695000000 5.8540000000 5.1475000000 + CTL2 5.2415000000 4.4870000000 5.1475000000 + HAL2 6.3305000000 4.4870000000 5.1475000000 + HAL2 4.8785000000 3.9730000000 4.2585000000 + CTL2 4.7585000000 3.8030000000 6.3315000000 + HAL2 5.1215000000 4.3170000000 7.2205000000 + HAL2 3.6695000000 3.8030000000 6.3315000000 + CTL2 5.2415000000 2.4360000000 6.3315000000 + HAL2 6.3305000000 2.4360000000 6.3315000000 + HAL2 4.8785000000 1.9230000000 5.4415000000 + CTL2 4.7585000000 1.7530000000 7.5155000000 + HAL2 5.1215000000 2.2660000000 8.4045000000 + HAL2 3.6695000000 1.7530000000 7.5155000000 + CTL3 5.2415000000 0.3860000000 7.5155000000 + HAL3 6.3305000000 0.3860000000 7.5155000000 + HAL3 4.9055000000 -0.0900000000 8.3385000000 + HAL3 4.8785000000 -0.1280000000 6.6255000000 + &END COORD &KIND H BASIS_SET SZV-GTH POTENTIAL GTH-PADE-q1 @@ -142,25 +161,8 @@ &END KIND &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../sample_pdb/C11H24.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/C11H24.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT constr_hb_mm - PRINT_LEVEL MEDIUM - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &HBONDS - EXCLUDE_QM - &END - &END - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 0.2 - &END MD -&END MOTION diff --git a/tests/QMMM/QS/regtest-3/constr_hb_qm.inp b/tests/QMMM/QS/regtest-3/constr_hb_qm.inp index eb79a6b80b..d80aab5e46 100644 --- a/tests/QMMM/QS/regtest-3/constr_hb_qm.inp +++ b/tests/QMMM/QS/regtest-3/constr_hb_qm.inp @@ -1,3 +1,22 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT constr_hb_qm + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &HBONDS + EXCLUDE_MM + &END HBONDS + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 2 + TIMESTEP 0.2 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -19,26 +38,26 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../sample_pot/butane.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/butane.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD &END POISSON &END MM &QMMM + CENTER NEVER + ECOUPL GAUSS MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY &CELL ABC 10.0 10.0 10.0 &END CELL - ECOUPL GAUSS - NOCOMPATIBILITY - CENTER NEVER &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -49,8 +68,8 @@ FIST_SCALE_FACTOR 0.0 LINK_TYPE IMOMM MM_INDEX 11 - QM_INDEX 14 QMMM_SCALE_FACTOR 0.0 + QM_INDEX 14 RADIUS 0.80 &END LINK &LINK @@ -58,8 +77,8 @@ FIST_SCALE_FACTOR 0.0 LINK_TYPE IMOMM MM_INDEX 26 - QM_INDEX 23 QMMM_SCALE_FACTOR 0.0 + QM_INDEX 23 RADIUS 0.80 &END LINK &MM_KIND CTL2 @@ -80,58 +99,58 @@ &QM_KIND H MM_INDEX 15 16 18 19 21 22 24 25 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # LINKS - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # LINKS + # + # &END QMMM &SUBSYS &CELL ABC 15.0 15.0 15.0 &END CELL &COORD - CTL3 5.2415000000 8.5880000000 0.4115000000 - HAL3 6.3305000000 8.5880000000 0.4115000000 - HAL3 4.8785000000 9.6150000000 0.4115000000 - HAL3 4.8785000000 8.0750000000 -0.4775000000 - CTL2 4.7585000000 7.9040000000 1.5955000000 - HAL2 5.1215000000 8.4180000000 2.4845000000 - HAL2 3.6695000000 7.9040000000 1.5955000000 - CTL2 5.2415000000 6.5370000000 1.5955000000 - HAL2 6.3305000000 6.5370000000 1.5955000000 - HAL2 4.8785000000 6.0240000000 0.7065000000 - CTL2 4.7585000000 5.8540000000 2.7795000000 - HAL2 5.1215000000 4.8270000000 2.7795000000 - HAL2 3.6695000000 5.8540000000 2.7795000000 - CTL2 5.2415000000 6.5370000000 3.9635000000 - HAL2 6.3305000000 6.5370000000 3.9635000000 - HAL2 4.8785000000 7.5640000000 3.9635000000 - CTL2 4.7585000000 5.8540000000 5.1475000000 - HAL2 5.1215000000 6.3670000000 6.0365000000 - HAL2 3.6695000000 5.8540000000 5.1475000000 - CTL2 5.2415000000 4.4870000000 5.1475000000 - HAL2 6.3305000000 4.4870000000 5.1475000000 - HAL2 4.8785000000 3.9730000000 4.2585000000 - CTL2 4.7585000000 3.8030000000 6.3315000000 - HAL2 5.1215000000 4.3170000000 7.2205000000 - HAL2 3.6695000000 3.8030000000 6.3315000000 - CTL2 5.2415000000 2.4360000000 6.3315000000 - HAL2 6.3305000000 2.4360000000 6.3315000000 - HAL2 4.8785000000 1.9230000000 5.4415000000 - CTL2 4.7585000000 1.7530000000 7.5155000000 - HAL2 5.1215000000 2.2660000000 8.4045000000 - HAL2 3.6695000000 1.7530000000 7.5155000000 - CTL3 5.2415000000 0.3860000000 7.5155000000 - HAL3 6.3305000000 0.3860000000 7.5155000000 - HAL3 4.9055000000 -0.0900000000 8.3385000000 - HAL3 4.8785000000 -0.1280000000 6.6255000000 - &END + CTL3 5.2415000000 8.5880000000 0.4115000000 + HAL3 6.3305000000 8.5880000000 0.4115000000 + HAL3 4.8785000000 9.6150000000 0.4115000000 + HAL3 4.8785000000 8.0750000000 -0.4775000000 + CTL2 4.7585000000 7.9040000000 1.5955000000 + HAL2 5.1215000000 8.4180000000 2.4845000000 + HAL2 3.6695000000 7.9040000000 1.5955000000 + CTL2 5.2415000000 6.5370000000 1.5955000000 + HAL2 6.3305000000 6.5370000000 1.5955000000 + HAL2 4.8785000000 6.0240000000 0.7065000000 + CTL2 4.7585000000 5.8540000000 2.7795000000 + HAL2 5.1215000000 4.8270000000 2.7795000000 + HAL2 3.6695000000 5.8540000000 2.7795000000 + CTL2 5.2415000000 6.5370000000 3.9635000000 + HAL2 6.3305000000 6.5370000000 3.9635000000 + HAL2 4.8785000000 7.5640000000 3.9635000000 + CTL2 4.7585000000 5.8540000000 5.1475000000 + HAL2 5.1215000000 6.3670000000 6.0365000000 + HAL2 3.6695000000 5.8540000000 5.1475000000 + CTL2 5.2415000000 4.4870000000 5.1475000000 + HAL2 6.3305000000 4.4870000000 5.1475000000 + HAL2 4.8785000000 3.9730000000 4.2585000000 + CTL2 4.7585000000 3.8030000000 6.3315000000 + HAL2 5.1215000000 4.3170000000 7.2205000000 + HAL2 3.6695000000 3.8030000000 6.3315000000 + CTL2 5.2415000000 2.4360000000 6.3315000000 + HAL2 6.3305000000 2.4360000000 6.3315000000 + HAL2 4.8785000000 1.9230000000 5.4415000000 + CTL2 4.7585000000 1.7530000000 7.5155000000 + HAL2 5.1215000000 2.2660000000 8.4045000000 + HAL2 3.6695000000 1.7530000000 7.5155000000 + CTL3 5.2415000000 0.3860000000 7.5155000000 + HAL3 6.3305000000 0.3860000000 7.5155000000 + HAL3 4.9055000000 -0.0900000000 8.3385000000 + HAL3 4.8785000000 -0.1280000000 6.6255000000 + &END COORD &KIND H BASIS_SET SZV-GTH POTENTIAL GTH-PADE-q1 @@ -142,25 +161,8 @@ &END KIND &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../sample_pdb/C11H24.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/C11H24.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT constr_hb_qm - PRINT_LEVEL MEDIUM - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &HBONDS - EXCLUDE_MM - &END - &END - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 0.2 - &END MD -&END MOTION diff --git a/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp b/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp index ac905908ec..0a28efd2b0 100644 --- a/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp +++ b/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp @@ -1,8 +1,23 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT sio2-qmmm-gauss-1 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT - CHARGE -12 BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + CHARGE -12 POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE @@ -24,11 +39,11 @@ EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 1 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.2 - &END SCF_GUESS ATOMIC + &MIXING + ALPHA 0.2 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &XC &XC_FUNCTIONAL Pade @@ -39,148 +54,148 @@ &FORCEFIELD &NONBONDED &WILLIAMS - atoms SI O A 208920748.3395 + ATOMS SI O B 4.87318 C 1549614.30961 RCUT 5.0 &END WILLIAMS &WILLIAMS - atoms SI OZ A 208920748.3395 + ATOMS SI OZ B 4.87318 C 1549614.30961 RCUT 5.0 &END WILLIAMS &WILLIAMS - atoms SI SI A 0.0 + ATOMS SI SI B 0.0 C 0.0 RCUT 5.0 &END WILLIAMS &WILLIAMS - atoms O O A 16115719.1363 + ATOMS O O B 2.76000 C 2030750.05696 RCUT 5.0 &END WILLIAMS &WILLIAMS - atoms O OZ A 16115719.1363 + ATOMS O OZ B 2.76000 C 2030750.05696 RCUT 5.0 &END WILLIAMS &WILLIAMS - atoms OZ OZ A 16115719.1363 + ATOMS OZ OZ B 2.76000 C 2030750.05696 RCUT 5.0 &END WILLIAMS &WILLIAMS - atoms SI H1 A 0.0 + ATOMS SI H1 B 0.0 C 0.0 RCUT 2.0 &END WILLIAMS &WILLIAMS - atoms SI H2 A 0.0 + ATOMS SI H2 B 0.0 C 0.0 RCUT 2.0 &END WILLIAMS &WILLIAMS - atoms SI H3 A 0.0 + ATOMS SI H3 B 0.0 C 0.0 RCUT 2.0 &END WILLIAMS &WILLIAMS - atoms OZ H1 A 0.0 + ATOMS OZ H1 B 0.0 C 0.0 RCUT 2.0 &END WILLIAMS &WILLIAMS - atoms OZ H2 A 0.0 + ATOMS OZ H2 B 0.0 C 0.0 RCUT 2.0 &END WILLIAMS &WILLIAMS - atoms OZ H3 A 0.0 + ATOMS OZ H3 B 0.0 C 0.0 RCUT 2.0 &END WILLIAMS &WILLIAMS - atoms O H1 A 0.0 + ATOMS O H1 B 0.0 C 0.0 RCUT 2.0 &END WILLIAMS &WILLIAMS - atoms O H2 A 0.0 + ATOMS O H2 B 0.0 C 0.0 RCUT 2.0 &END WILLIAMS &WILLIAMS - atoms O H3 A 0.0 + ATOMS O H3 B 0.0 C 0.0 RCUT 2.0 &END WILLIAMS &WILLIAMS - atoms H1 H1 A 0.0 + ATOMS H1 H1 B 0.0 C 0.0 RCUT 2.0 &END WILLIAMS &WILLIAMS - atoms H2 H2 A 0.0 + ATOMS H2 H2 B 0.0 C 0.0 RCUT 2.0 &END WILLIAMS &WILLIAMS - atoms H3 H3 A 0.0 + ATOMS H3 H3 B 0.0 C 0.0 RCUT 2.0 &END WILLIAMS &WILLIAMS - atoms H1 H2 A 0.0 + ATOMS H1 H2 B 0.0 C 0.0 RCUT 2.0 &END WILLIAMS &WILLIAMS - atoms H2 H3 A 0.0 + ATOMS H2 H3 B 0.0 C 0.0 RCUT 2.0 &END WILLIAMS &WILLIAMS - atoms H1 H3 A 0.0 + ATOMS H1 H3 B 0.0 C 0.0 RCUT 2.0 @@ -189,19 +204,19 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 51 &END EWALD &END POISSON &END MM &QMMM + ECOUPL GAUSS MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY &CELL ABC 12.0 10.0 12.0 - &END - ECOUPL GAUSS - NOCOMPATIBILITY + &END CELL &PRINT &QMMM_CHARGES SILENT &END QMMM_CHARGES @@ -215,61 +230,61 @@ &QM_KIND OZ MM_INDEX 55 57 58 59 62 77 95 97 100 102 113 105 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # LINK - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # LINK + # &END QMMM &SUBSYS &CELL ABC 40.0 40.0 40.0 &END CELL &COORD - SI 2.9548060272 4.3764542511 4.3406638776 - SI 4.6336373131 1.0364131305 7.9854489687 - SI 2.9121971288 4.2904299200 9.6882780909 - SI 5.2427836311 3.3165733799 6.0261435235 - SI 5.2671569446 3.3038654347 11.5152840105 - SI 4.6997716212 5.6950773958 2.2205132252 - SI 2.7021888675 8.6820069250 4.1487662874 - SI 5.1460382072 8.2614464640 0.5976996591 - SI 4.8207863363 5.7965302886 8.0151140592 - SI 2.9183151705 8.9628620761 9.5947877909 - SI 4.9171452595 8.1077605188 6.0624901295 - SI 4.8610762960 5.6104071510 13.3720163002 - SI 4.9371724042 8.2077982752 11.5072920535 - SI 4.6770207622 10.5837191856 2.6983860820 - SI 4.7067841877 10.6427901871 7.8849116701 - SI 5.0867073720 12.9155785071 6.0631537586 - SI 6.9479507457 1.7962352470 4.2278033635 - SI 8.9825493377 3.4530783854 2.4271952520 - SI 11.2978111325 3.9727945301 4.5650699886 - SI 7.1607443793 1.8117274061 9.3961940393 - SI 9.0641346375 0.6860120570 6.2134432042 - SI 9.1637259966 3.2245680845 7.6417369659 - SI 11.0940759989 4.1721306093 9.8347135627 - SI 7.0921865864 6.7744314616 -0.9691731975 - SI 6.9908768636 6.7887617207 4.1528929332 - SI 9.4093473246 5.7621042377 0.6552200609 - SI 9.0064056037 8.2082165669 2.5026836436 - SI 11.2820535948 8.9031293066 4.6121505555 - SI 7.0782385917 6.7581891877 9.6626553472 - SI 9.4908283858 5.8730594475 5.7185521721 - SI 9.0989502154 8.1083272779 7.7212960099 - SI 11.2754771869 9.0980846578 9.4710584330 - SI 7.0536370364 6.6769941937 15.1372489001 - SI 9.1951862619 5.6079309820 11.7794867748 - SI 8.9981426615 8.1714918596 13.3310902626 - SI 6.9960672453 11.4675310653 4.2341301399 - SI 7.0278075754 11.3612154829 9.7163648205 - SI 9.4408596254 10.7754319155 5.9970467481 - SI 9.0597734651 12.8705710077 8.1003342247 - SI 9.3781700046 10.4458863733 11.3535573074 + SI 2.9548060272 4.3764542511 4.3406638776 + SI 4.6336373131 1.0364131305 7.9854489687 + SI 2.9121971288 4.2904299200 9.6882780909 + SI 5.2427836311 3.3165733799 6.0261435235 + SI 5.2671569446 3.3038654347 11.5152840105 + SI 4.6997716212 5.6950773958 2.2205132252 + SI 2.7021888675 8.6820069250 4.1487662874 + SI 5.1460382072 8.2614464640 0.5976996591 + SI 4.8207863363 5.7965302886 8.0151140592 + SI 2.9183151705 8.9628620761 9.5947877909 + SI 4.9171452595 8.1077605188 6.0624901295 + SI 4.8610762960 5.6104071510 13.3720163002 + SI 4.9371724042 8.2077982752 11.5072920535 + SI 4.6770207622 10.5837191856 2.6983860820 + SI 4.7067841877 10.6427901871 7.8849116701 + SI 5.0867073720 12.9155785071 6.0631537586 + SI 6.9479507457 1.7962352470 4.2278033635 + SI 8.9825493377 3.4530783854 2.4271952520 + SI 11.2978111325 3.9727945301 4.5650699886 + SI 7.1607443793 1.8117274061 9.3961940393 + SI 9.0641346375 0.6860120570 6.2134432042 + SI 9.1637259966 3.2245680845 7.6417369659 + SI 11.0940759989 4.1721306093 9.8347135627 + SI 7.0921865864 6.7744314616 -0.9691731975 + SI 6.9908768636 6.7887617207 4.1528929332 + SI 9.4093473246 5.7621042377 0.6552200609 + SI 9.0064056037 8.2082165669 2.5026836436 + SI 11.2820535948 8.9031293066 4.6121505555 + SI 7.0782385917 6.7581891877 9.6626553472 + SI 9.4908283858 5.8730594475 5.7185521721 + SI 9.0989502154 8.1083272779 7.7212960099 + SI 11.2754771869 9.0980846578 9.4710584330 + SI 7.0536370364 6.6769941937 15.1372489001 + SI 9.1951862619 5.6079309820 11.7794867748 + SI 8.9981426615 8.1714918596 13.3310902626 + SI 6.9960672453 11.4675310653 4.2341301399 + SI 7.0278075754 11.3612154829 9.7163648205 + SI 9.4408596254 10.7754319155 5.9970467481 + SI 9.0597734651 12.8705710077 8.1003342247 + SI 9.3781700046 10.4458863733 11.3535573074 O 5.5083229137 1.1723235001 4.0084172688 O 6.6203160734 2.9938328853 5.3263157167 O 3.9306173938 3.7436298838 5.2287363956 @@ -284,14 +299,14 @@ O 3.4309835164 5.2073218886 3.1731921702 O 5.3252054026 4.7904216643 1.1819947172 O 4.7297183236 7.2533533834 1.8299859670 - OZ 5.9387367710 5.7596590874 3.6007424538 + OZ 5.9387367710 5.7596590874 3.6007424538 O 6.2161931847 7.5640809970 5.3277138364 - OZ 3.6022292453 7.8448172320 5.2064621379 - OZ 3.4027290907 5.2054460291 8.4219654114 - OZ 5.4758498419 4.8786308046 6.9101085644 + OZ 3.6022292453 7.8448172320 5.2064621379 + OZ 3.4027290907 5.2054460291 8.4219654114 + OZ 5.4758498419 4.8786308046 6.9101085644 O 4.6431331754 7.2222142858 7.3617981021 O 5.8751432703 5.8016523189 9.2046454896 - OZ 6.5589974414 7.8223341885 10.6881156003 + OZ 6.5589974414 7.8223341885 10.6881156003 O 3.9164995200 7.9098042035 10.1859886840 O 3.4333773823 4.9943169557 13.5918398730 O 5.6020025928 4.5256666317 12.3709952770 @@ -306,7 +321,7 @@ O 3.9094304715 12.8945939820 4.9408434315 O 2.7002769961 10.0294440131 10.8906076208 O 3.4279659906 9.7564626054 8.3526917158 - OZ 5.1054629654 9.6321196791 6.4067475698 + OZ 5.1054629654 9.6321196791 6.4067475698 O 4.6680150011 12.1196367448 7.3054791384 O 6.0090064994 10.4781251184 8.8059132362 O 6.4496293687 11.7154128245 11.0839893562 @@ -324,17 +339,17 @@ O 10.6583824942 4.9102664659 0.3696691279 O 8.4080024844 6.0822555815 -0.5917398970 O 8.6177271917 4.9556482159 1.8843195784 - OZ 10.9292729491 5.5906626768 5.0833400753 + OZ 10.9292729491 5.5906626768 5.0833400753 O 8.2704524926 6.0288640420 4.7145442765 - OZ 7.4958334725 7.8870017322 3.1314483766 + OZ 7.4958334725 7.8870017322 3.1314483766 O 9.4734672285 7.2394422917 1.3603587426 O 10.2273229048 8.5155253428 3.5619775475 - OZ 9.0617784524 4.7644582122 6.7379150447 + OZ 9.0617784524 4.7644582122 6.7379150447 O 10.4378639646 4.8455844819 10.9990092784 - OZ 8.1774514985 5.7796925244 10.2304484460 + OZ 8.1774514985 5.7796925244 10.2304484460 O 7.7944852998 7.4732292389 8.3954710395 O 9.6470625765 7.2886557082 6.4474652433 - OZ 10.2743975162 7.9413927626 8.7814224141 + OZ 10.2743975162 7.9413927626 8.7814224141 O 8.2302538221 4.8975123799 12.7590465677 O 7.6323643520 7.5259495699 13.9268430077 O 9.4100280413 7.1648899814 12.0983880667 @@ -342,7 +357,7 @@ O 10.7980455295 9.9263099016 5.6248625138 O 8.3087475559 10.7018943046 4.8297498937 O 7.2096089087 12.2586792717 2.9459484499 - OZ 8.7402950445 9.5736309428 7.2334617306 + OZ 8.7402950445 9.5736309428 7.2334617306 O 10.6908199440 9.7235489404 10.8093732234 O 8.3737084099 10.5117819740 10.1454120514 O 7.6650632927 12.5110081041 8.7209503792 @@ -350,50 +365,50 @@ O 10.2798174868 12.4708392871 9.1073904452 O 11.5050643084 10.3347057042 8.3672186877 O 8.9376126635 9.6420744803 12.6201089590 - H1 1.8375576724 3.5145493091 3.9744563239 - H1 2.6821866538 5.2875671216 5.4528460213 - H2 4.8385724081 -0.0052788883 7.0108676730 - H1 1.9800139389 3.2780033573 9.1790934106 - H1 2.3749652567 5.1354039156 10.7455922715 - H2 4.7344040798 2.4525845786 12.5562975785 - H1 1.9814608868 7.7346466646 3.3140705325 - H1 1.9060341334 9.3043784941 5.2002938153 - H2 1.7137425799 8.2607737239 9.2138548857 - H2 5.4697473864 14.2335374511 6.5183821019 - H2 12.3264422362 4.2707679923 3.5922080556 - H2 10.3219337191 0.1657229893 5.7210597951 - H1 12.2003238699 3.2950052615 10.1973696091 - H1 11.4174689076 5.2344966021 8.8890249959 - H2 7.5044895715 7.3891244735 -2.2175395915 - H2 8.8141222669 9.5463542603 1.9869990907 - H1 12.0522584721 7.8776506459 5.2897784311 - H1 12.0361820336 9.7268856306 3.6741183571 - H2 12.4684740539 8.2992851634 9.6754580972 - H2 8.1097106323 5.8646311620 15.6934134144 - H2 8.9458438402 14.2888741744 7.8429194866 - H2 9.5135255379 11.8217408326 11.7465140489 - H3 4.8574347259 1.8203758987 4.0816266452 - H3 2.8363789342 1.6749279241 9.0175520022 - H3 4.9630079008 6.5152856767 -1.1519251086 - H3 3.3555421275 8.0404830069 -0.4412984612 - H3 5.4587926692 5.1371018393 0.2806252721 - H3 3.4198387346 4.5725734231 14.3936141683 - H3 6.0403462328 8.4076250021 15.9383147535 - H3 5.5621459069 12.3975704241 2.4920368509 - H3 4.1169165974 12.6496406440 4.0313952128 - H3 2.3604248349 10.8398780763 10.6504105577 - H3 5.9628305686 10.9856291144 11.4926336560 - H3 4.1365817918 9.9871935676 11.6777402586 - H3 9.9173738518 1.8303915848 1.4328410466 - H3 11.0220092806 2.5631515399 6.1439153807 - H3 8.4738565546 0.2300211411 8.3512922520 - H3 9.1726463168 1.6894875406 9.7412237997 - H3 10.4869095314 3.9832636223 0.5354823867 - H3 7.3183531473 4.7930371721 12.5249893429 - H3 10.8062975307 8.0410117464 14.3020437472 - H3 7.8021522451 11.9255067317 2.3443995895 - H3 10.8061389091 11.7013928072 8.8329408363 - H3 11.3769343646 10.1616674344 7.4410570384 + H1 1.8375576724 3.5145493091 3.9744563239 + H1 2.6821866538 5.2875671216 5.4528460213 + H2 4.8385724081 -0.0052788883 7.0108676730 + H1 1.9800139389 3.2780033573 9.1790934106 + H1 2.3749652567 5.1354039156 10.7455922715 + H2 4.7344040798 2.4525845786 12.5562975785 + H1 1.9814608868 7.7346466646 3.3140705325 + H1 1.9060341334 9.3043784941 5.2002938153 + H2 1.7137425799 8.2607737239 9.2138548857 + H2 5.4697473864 14.2335374511 6.5183821019 + H2 12.3264422362 4.2707679923 3.5922080556 + H2 10.3219337191 0.1657229893 5.7210597951 + H1 12.2003238699 3.2950052615 10.1973696091 + H1 11.4174689076 5.2344966021 8.8890249959 + H2 7.5044895715 7.3891244735 -2.2175395915 + H2 8.8141222669 9.5463542603 1.9869990907 + H1 12.0522584721 7.8776506459 5.2897784311 + H1 12.0361820336 9.7268856306 3.6741183571 + H2 12.4684740539 8.2992851634 9.6754580972 + H2 8.1097106323 5.8646311620 15.6934134144 + H2 8.9458438402 14.2888741744 7.8429194866 + H2 9.5135255379 11.8217408326 11.7465140489 + H3 4.8574347259 1.8203758987 4.0816266452 + H3 2.8363789342 1.6749279241 9.0175520022 + H3 4.9630079008 6.5152856767 -1.1519251086 + H3 3.3555421275 8.0404830069 -0.4412984612 + H3 5.4587926692 5.1371018393 0.2806252721 + H3 3.4198387346 4.5725734231 14.3936141683 + H3 6.0403462328 8.4076250021 15.9383147535 + H3 5.5621459069 12.3975704241 2.4920368509 + H3 4.1169165974 12.6496406440 4.0313952128 + H3 2.3604248349 10.8398780763 10.6504105577 + H3 5.9628305686 10.9856291144 11.4926336560 + H3 4.1365817918 9.9871935676 11.6777402586 + H3 9.9173738518 1.8303915848 1.4328410466 + H3 11.0220092806 2.5631515399 6.1439153807 + H3 8.4738565546 0.2300211411 8.3512922520 + H3 9.1726463168 1.6894875406 9.7412237997 + H3 10.4869095314 3.9832636223 0.5354823867 + H3 7.3183531473 4.7930371721 12.5249893429 + H3 10.8062975307 8.0410117464 14.3020437472 + H3 7.8021522451 11.9255067317 2.3443995895 + H3 10.8061389091 11.7013928072 8.8329408363 + H3 11.3769343646 10.1616674344 7.4410570384 &END COORD &KIND SI BASIS_SET SZV-GTH @@ -423,21 +438,8 @@ ELEMENT H &END KIND &TOPOLOGY - CONN_FILE_NAME ../sample_psf/sio2.psf CONNECTIVITY UPSF + CONN_FILE_NAME ../sample_psf/sio2.psf &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT sio2-qmmm-gauss-1 - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 1 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp b/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp index afa29100ef..fcf04c59db 100644 --- a/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp +++ b/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp @@ -1,8 +1,23 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT sio2-qmmm-gauss-2 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT - CHARGE -12 BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + CHARGE -12 POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE @@ -24,11 +39,11 @@ EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 1 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.2 - &END SCF_GUESS ATOMIC + &MIXING + ALPHA 0.2 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &XC &XC_FUNCTIONAL Pade @@ -39,148 +54,148 @@ &FORCEFIELD &NONBONDED &WILLIAMS - atoms SI O A 208920748.3395 + ATOMS SI O B 4.87318 C 1549614.30961 RCUT 5.0 &END WILLIAMS &WILLIAMS - atoms SI OZ A 208920748.3395 + ATOMS SI OZ B 4.87318 C 1549614.30961 RCUT 5.0 &END WILLIAMS &WILLIAMS - atoms SI SI A 0.0 + ATOMS SI SI B 0.0 C 0.0 RCUT 5.0 &END WILLIAMS &WILLIAMS - atoms O O A 16115719.1363 + ATOMS O O B 2.76000 C 2030750.05696 RCUT 5.0 &END WILLIAMS &WILLIAMS - atoms O OZ A 16115719.1363 + ATOMS O OZ B 2.76000 C 2030750.05696 RCUT 5.0 &END WILLIAMS &WILLIAMS - atoms OZ OZ A 16115719.1363 + ATOMS OZ OZ B 2.76000 C 2030750.05696 RCUT 5.0 &END WILLIAMS &WILLIAMS - atoms SI H1 A 0.0 + ATOMS SI H1 B 0.0 C 0.0 RCUT 2.0 &END WILLIAMS &WILLIAMS - atoms SI H2 A 0.0 + ATOMS SI H2 B 0.0 C 0.0 RCUT 2.0 &END WILLIAMS &WILLIAMS - atoms SI H3 A 0.0 + ATOMS SI H3 B 0.0 C 0.0 RCUT 2.0 &END WILLIAMS &WILLIAMS - atoms OZ H1 A 0.0 + ATOMS OZ H1 B 0.0 C 0.0 RCUT 2.0 &END WILLIAMS &WILLIAMS - atoms OZ H2 A 0.0 + ATOMS OZ H2 B 0.0 C 0.0 RCUT 2.0 &END WILLIAMS &WILLIAMS - atoms OZ H3 A 0.0 + ATOMS OZ H3 B 0.0 C 0.0 RCUT 2.0 &END WILLIAMS &WILLIAMS - atoms O H1 A 0.0 + ATOMS O H1 B 0.0 C 0.0 RCUT 2.0 &END WILLIAMS &WILLIAMS - atoms O H2 A 0.0 + ATOMS O H2 B 0.0 C 0.0 RCUT 2.0 &END WILLIAMS &WILLIAMS - atoms O H3 A 0.0 + ATOMS O H3 B 0.0 C 0.0 RCUT 2.0 &END WILLIAMS &WILLIAMS - atoms H1 H1 A 0.0 + ATOMS H1 H1 B 0.0 C 0.0 RCUT 2.0 &END WILLIAMS &WILLIAMS - atoms H2 H2 A 0.0 + ATOMS H2 H2 B 0.0 C 0.0 RCUT 2.0 &END WILLIAMS &WILLIAMS - atoms H3 H3 A 0.0 + ATOMS H3 H3 B 0.0 C 0.0 RCUT 2.0 &END WILLIAMS &WILLIAMS - atoms H1 H2 A 0.0 + ATOMS H1 H2 B 0.0 C 0.0 RCUT 2.0 &END WILLIAMS &WILLIAMS - atoms H2 H3 A 0.0 + ATOMS H2 H3 B 0.0 C 0.0 RCUT 2.0 &END WILLIAMS &WILLIAMS - atoms H1 H3 A 0.0 + ATOMS H1 H3 B 0.0 C 0.0 RCUT 2.0 @@ -189,24 +204,24 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 51 &END EWALD &END POISSON &END MM &QMMM + ECOUPL GAUSS MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY &CELL ABC 12.0 10.0 12.0 &END CELL - ECOUPL GAUSS - NOCOMPATIBILITY &FORCEFIELD &NONBONDED &WILLIAMS A 603935406. - ATOMS SI OZ + ATOMS SI OZ B 5.6077 C 2244282. RCUT 5.0 @@ -226,61 +241,61 @@ &QM_KIND OZ MM_INDEX 55 57 58 59 62 77 95 97 100 102 113 105 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # FORCEFIELD - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # FORCEFIELD + # &END QMMM &SUBSYS &CELL ABC 40.0 40.0 40.0 &END CELL &COORD - SI 2.9548060272 4.3764542511 4.3406638776 - SI 4.6336373131 1.0364131305 7.9854489687 - SI 2.9121971288 4.2904299200 9.6882780909 - SI 5.2427836311 3.3165733799 6.0261435235 - SI 5.2671569446 3.3038654347 11.5152840105 - SI 4.6997716212 5.6950773958 2.2205132252 - SI 2.7021888675 8.6820069250 4.1487662874 - SI 5.1460382072 8.2614464640 0.5976996591 - SI 4.8207863363 5.7965302886 8.0151140592 - SI 2.9183151705 8.9628620761 9.5947877909 - SI 4.9171452595 8.1077605188 6.0624901295 - SI 4.8610762960 5.6104071510 13.3720163002 - SI 4.9371724042 8.2077982752 11.5072920535 - SI 4.6770207622 10.5837191856 2.6983860820 - SI 4.7067841877 10.6427901871 7.8849116701 - SI 5.0867073720 12.9155785071 6.0631537586 - SI 6.9479507457 1.7962352470 4.2278033635 - SI 8.9825493377 3.4530783854 2.4271952520 - SI 11.2978111325 3.9727945301 4.5650699886 - SI 7.1607443793 1.8117274061 9.3961940393 - SI 9.0641346375 0.6860120570 6.2134432042 - SI 9.1637259966 3.2245680845 7.6417369659 - SI 11.0940759989 4.1721306093 9.8347135627 - SI 7.0921865864 6.7744314616 -0.9691731975 - SI 6.9908768636 6.7887617207 4.1528929332 - SI 9.4093473246 5.7621042377 0.6552200609 - SI 9.0064056037 8.2082165669 2.5026836436 - SI 11.2820535948 8.9031293066 4.6121505555 - SI 7.0782385917 6.7581891877 9.6626553472 - SI 9.4908283858 5.8730594475 5.7185521721 - SI 9.0989502154 8.1083272779 7.7212960099 - SI 11.2754771869 9.0980846578 9.4710584330 - SI 7.0536370364 6.6769941937 15.1372489001 - SI 9.1951862619 5.6079309820 11.7794867748 - SI 8.9981426615 8.1714918596 13.3310902626 - SI 6.9960672453 11.4675310653 4.2341301399 - SI 7.0278075754 11.3612154829 9.7163648205 - SI 9.4408596254 10.7754319155 5.9970467481 - SI 9.0597734651 12.8705710077 8.1003342247 - SI 9.3781700046 10.4458863733 11.3535573074 + SI 2.9548060272 4.3764542511 4.3406638776 + SI 4.6336373131 1.0364131305 7.9854489687 + SI 2.9121971288 4.2904299200 9.6882780909 + SI 5.2427836311 3.3165733799 6.0261435235 + SI 5.2671569446 3.3038654347 11.5152840105 + SI 4.6997716212 5.6950773958 2.2205132252 + SI 2.7021888675 8.6820069250 4.1487662874 + SI 5.1460382072 8.2614464640 0.5976996591 + SI 4.8207863363 5.7965302886 8.0151140592 + SI 2.9183151705 8.9628620761 9.5947877909 + SI 4.9171452595 8.1077605188 6.0624901295 + SI 4.8610762960 5.6104071510 13.3720163002 + SI 4.9371724042 8.2077982752 11.5072920535 + SI 4.6770207622 10.5837191856 2.6983860820 + SI 4.7067841877 10.6427901871 7.8849116701 + SI 5.0867073720 12.9155785071 6.0631537586 + SI 6.9479507457 1.7962352470 4.2278033635 + SI 8.9825493377 3.4530783854 2.4271952520 + SI 11.2978111325 3.9727945301 4.5650699886 + SI 7.1607443793 1.8117274061 9.3961940393 + SI 9.0641346375 0.6860120570 6.2134432042 + SI 9.1637259966 3.2245680845 7.6417369659 + SI 11.0940759989 4.1721306093 9.8347135627 + SI 7.0921865864 6.7744314616 -0.9691731975 + SI 6.9908768636 6.7887617207 4.1528929332 + SI 9.4093473246 5.7621042377 0.6552200609 + SI 9.0064056037 8.2082165669 2.5026836436 + SI 11.2820535948 8.9031293066 4.6121505555 + SI 7.0782385917 6.7581891877 9.6626553472 + SI 9.4908283858 5.8730594475 5.7185521721 + SI 9.0989502154 8.1083272779 7.7212960099 + SI 11.2754771869 9.0980846578 9.4710584330 + SI 7.0536370364 6.6769941937 15.1372489001 + SI 9.1951862619 5.6079309820 11.7794867748 + SI 8.9981426615 8.1714918596 13.3310902626 + SI 6.9960672453 11.4675310653 4.2341301399 + SI 7.0278075754 11.3612154829 9.7163648205 + SI 9.4408596254 10.7754319155 5.9970467481 + SI 9.0597734651 12.8705710077 8.1003342247 + SI 9.3781700046 10.4458863733 11.3535573074 O 5.5083229137 1.1723235001 4.0084172688 O 6.6203160734 2.9938328853 5.3263157167 O 3.9306173938 3.7436298838 5.2287363956 @@ -295,14 +310,14 @@ O 3.4309835164 5.2073218886 3.1731921702 O 5.3252054026 4.7904216643 1.1819947172 O 4.7297183236 7.2533533834 1.8299859670 - OZ 5.9387367710 5.7596590874 3.6007424538 + OZ 5.9387367710 5.7596590874 3.6007424538 O 6.2161931847 7.5640809970 5.3277138364 - OZ 3.6022292453 7.8448172320 5.2064621379 - OZ 3.4027290907 5.2054460291 8.4219654114 - OZ 5.4758498419 4.8786308046 6.9101085644 + OZ 3.6022292453 7.8448172320 5.2064621379 + OZ 3.4027290907 5.2054460291 8.4219654114 + OZ 5.4758498419 4.8786308046 6.9101085644 O 4.6431331754 7.2222142858 7.3617981021 O 5.8751432703 5.8016523189 9.2046454896 - OZ 6.5589974414 7.8223341885 10.6881156003 + OZ 6.5589974414 7.8223341885 10.6881156003 O 3.9164995200 7.9098042035 10.1859886840 O 3.4333773823 4.9943169557 13.5918398730 O 5.6020025928 4.5256666317 12.3709952770 @@ -317,7 +332,7 @@ O 3.9094304715 12.8945939820 4.9408434315 O 2.7002769961 10.0294440131 10.8906076208 O 3.4279659906 9.7564626054 8.3526917158 - OZ 5.1054629654 9.6321196791 6.4067475698 + OZ 5.1054629654 9.6321196791 6.4067475698 O 4.6680150011 12.1196367448 7.3054791384 O 6.0090064994 10.4781251184 8.8059132362 O 6.4496293687 11.7154128245 11.0839893562 @@ -335,17 +350,17 @@ O 10.6583824942 4.9102664659 0.3696691279 O 8.4080024844 6.0822555815 -0.5917398970 O 8.6177271917 4.9556482159 1.8843195784 - OZ 10.9292729491 5.5906626768 5.0833400753 + OZ 10.9292729491 5.5906626768 5.0833400753 O 8.2704524926 6.0288640420 4.7145442765 - OZ 7.4958334725 7.8870017322 3.1314483766 + OZ 7.4958334725 7.8870017322 3.1314483766 O 9.4734672285 7.2394422917 1.3603587426 O 10.2273229048 8.5155253428 3.5619775475 - OZ 9.0617784524 4.7644582122 6.7379150447 + OZ 9.0617784524 4.7644582122 6.7379150447 O 10.4378639646 4.8455844819 10.9990092784 - OZ 8.1774514985 5.7796925244 10.2304484460 + OZ 8.1774514985 5.7796925244 10.2304484460 O 7.7944852998 7.4732292389 8.3954710395 O 9.6470625765 7.2886557082 6.4474652433 - OZ 10.2743975162 7.9413927626 8.7814224141 + OZ 10.2743975162 7.9413927626 8.7814224141 O 8.2302538221 4.8975123799 12.7590465677 O 7.6323643520 7.5259495699 13.9268430077 O 9.4100280413 7.1648899814 12.0983880667 @@ -353,7 +368,7 @@ O 10.7980455295 9.9263099016 5.6248625138 O 8.3087475559 10.7018943046 4.8297498937 O 7.2096089087 12.2586792717 2.9459484499 - OZ 8.7402950445 9.5736309428 7.2334617306 + OZ 8.7402950445 9.5736309428 7.2334617306 O 10.6908199440 9.7235489404 10.8093732234 O 8.3737084099 10.5117819740 10.1454120514 O 7.6650632927 12.5110081041 8.7209503792 @@ -361,50 +376,50 @@ O 10.2798174868 12.4708392871 9.1073904452 O 11.5050643084 10.3347057042 8.3672186877 O 8.9376126635 9.6420744803 12.6201089590 - H1 1.8375576724 3.5145493091 3.9744563239 - H1 2.6821866538 5.2875671216 5.4528460213 - H2 4.8385724081 -0.0052788883 7.0108676730 - H1 1.9800139389 3.2780033573 9.1790934106 - H1 2.3749652567 5.1354039156 10.7455922715 - H2 4.7344040798 2.4525845786 12.5562975785 - H1 1.9814608868 7.7346466646 3.3140705325 - H1 1.9060341334 9.3043784941 5.2002938153 - H2 1.7137425799 8.2607737239 9.2138548857 - H2 5.4697473864 14.2335374511 6.5183821019 - H2 12.3264422362 4.2707679923 3.5922080556 - H2 10.3219337191 0.1657229893 5.7210597951 - H1 12.2003238699 3.2950052615 10.1973696091 - H1 11.4174689076 5.2344966021 8.8890249959 - H2 7.5044895715 7.3891244735 -2.2175395915 - H2 8.8141222669 9.5463542603 1.9869990907 - H1 12.0522584721 7.8776506459 5.2897784311 - H1 12.0361820336 9.7268856306 3.6741183571 - H2 12.4684740539 8.2992851634 9.6754580972 - H2 8.1097106323 5.8646311620 15.6934134144 - H2 8.9458438402 14.2888741744 7.8429194866 - H2 9.5135255379 11.8217408326 11.7465140489 - H3 4.8574347259 1.8203758987 4.0816266452 - H3 2.8363789342 1.6749279241 9.0175520022 - H3 4.9630079008 6.5152856767 -1.1519251086 - H3 3.3555421275 8.0404830069 -0.4412984612 - H3 5.4587926692 5.1371018393 0.2806252721 - H3 3.4198387346 4.5725734231 14.3936141683 - H3 6.0403462328 8.4076250021 15.9383147535 - H3 5.5621459069 12.3975704241 2.4920368509 - H3 4.1169165974 12.6496406440 4.0313952128 - H3 2.3604248349 10.8398780763 10.6504105577 - H3 5.9628305686 10.9856291144 11.4926336560 - H3 4.1365817918 9.9871935676 11.6777402586 - H3 9.9173738518 1.8303915848 1.4328410466 - H3 11.0220092806 2.5631515399 6.1439153807 - H3 8.4738565546 0.2300211411 8.3512922520 - H3 9.1726463168 1.6894875406 9.7412237997 - H3 10.4869095314 3.9832636223 0.5354823867 - H3 7.3183531473 4.7930371721 12.5249893429 - H3 10.8062975307 8.0410117464 14.3020437472 - H3 7.8021522451 11.9255067317 2.3443995895 - H3 10.8061389091 11.7013928072 8.8329408363 - H3 11.3769343646 10.1616674344 7.4410570384 + H1 1.8375576724 3.5145493091 3.9744563239 + H1 2.6821866538 5.2875671216 5.4528460213 + H2 4.8385724081 -0.0052788883 7.0108676730 + H1 1.9800139389 3.2780033573 9.1790934106 + H1 2.3749652567 5.1354039156 10.7455922715 + H2 4.7344040798 2.4525845786 12.5562975785 + H1 1.9814608868 7.7346466646 3.3140705325 + H1 1.9060341334 9.3043784941 5.2002938153 + H2 1.7137425799 8.2607737239 9.2138548857 + H2 5.4697473864 14.2335374511 6.5183821019 + H2 12.3264422362 4.2707679923 3.5922080556 + H2 10.3219337191 0.1657229893 5.7210597951 + H1 12.2003238699 3.2950052615 10.1973696091 + H1 11.4174689076 5.2344966021 8.8890249959 + H2 7.5044895715 7.3891244735 -2.2175395915 + H2 8.8141222669 9.5463542603 1.9869990907 + H1 12.0522584721 7.8776506459 5.2897784311 + H1 12.0361820336 9.7268856306 3.6741183571 + H2 12.4684740539 8.2992851634 9.6754580972 + H2 8.1097106323 5.8646311620 15.6934134144 + H2 8.9458438402 14.2888741744 7.8429194866 + H2 9.5135255379 11.8217408326 11.7465140489 + H3 4.8574347259 1.8203758987 4.0816266452 + H3 2.8363789342 1.6749279241 9.0175520022 + H3 4.9630079008 6.5152856767 -1.1519251086 + H3 3.3555421275 8.0404830069 -0.4412984612 + H3 5.4587926692 5.1371018393 0.2806252721 + H3 3.4198387346 4.5725734231 14.3936141683 + H3 6.0403462328 8.4076250021 15.9383147535 + H3 5.5621459069 12.3975704241 2.4920368509 + H3 4.1169165974 12.6496406440 4.0313952128 + H3 2.3604248349 10.8398780763 10.6504105577 + H3 5.9628305686 10.9856291144 11.4926336560 + H3 4.1365817918 9.9871935676 11.6777402586 + H3 9.9173738518 1.8303915848 1.4328410466 + H3 11.0220092806 2.5631515399 6.1439153807 + H3 8.4738565546 0.2300211411 8.3512922520 + H3 9.1726463168 1.6894875406 9.7412237997 + H3 10.4869095314 3.9832636223 0.5354823867 + H3 7.3183531473 4.7930371721 12.5249893429 + H3 10.8062975307 8.0410117464 14.3020437472 + H3 7.8021522451 11.9255067317 2.3443995895 + H3 10.8061389091 11.7013928072 8.8329408363 + H3 11.3769343646 10.1616674344 7.4410570384 &END COORD &KIND SI BASIS_SET SZV-GTH @@ -434,21 +449,8 @@ ELEMENT H &END KIND &TOPOLOGY - CONN_FILE_NAME ../sample_psf/sio2.psf CONNECTIVITY UPSF + CONN_FILE_NAME ../sample_psf/sio2.psf &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT sio2-qmmm-gauss-2 - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 1 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-3.inp b/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-3.inp index bfc0ce9c6a..33ac874181 100644 --- a/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-3.inp +++ b/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-3.inp @@ -1,8 +1,14 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT sio2-qmmm-gauss-3 + RUN_TYPE WFN_OPT +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT - CHARGE -12 BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + CHARGE -12 POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE @@ -24,11 +30,11 @@ EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 2 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.2 - &END SCF_GUESS ATOMIC + &MIXING + ALPHA 0.2 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &XC &XC_FUNCTIONAL Pade @@ -39,148 +45,148 @@ &FORCEFIELD &NONBONDED &WILLIAMS - atoms SI O A 208920748.3395 + ATOMS SI O B 4.87318 C 1549614.30961 RCUT 5.0 &END WILLIAMS &WILLIAMS - atoms SI OZ A 208920748.3395 + ATOMS SI OZ B 4.87318 C 1549614.30961 RCUT 5.0 &END WILLIAMS &WILLIAMS - atoms SI SI A 0.0 + ATOMS SI SI B 0.0 C 0.0 RCUT 5.0 &END WILLIAMS &WILLIAMS - atoms O O A 16115719.1363 + ATOMS O O B 2.76000 C 2030750.05696 RCUT 5.0 &END WILLIAMS &WILLIAMS - atoms O OZ A 16115719.1363 + ATOMS O OZ B 2.76000 C 2030750.05696 RCUT 5.0 &END WILLIAMS &WILLIAMS - atoms OZ OZ A 16115719.1363 + ATOMS OZ OZ B 2.76000 C 2030750.05696 RCUT 5.0 &END WILLIAMS &WILLIAMS - atoms SI H1 A 0.0 + ATOMS SI H1 B 0.0 C 0.0 RCUT 2.0 &END WILLIAMS &WILLIAMS - atoms SI H2 A 0.0 + ATOMS SI H2 B 0.0 C 0.0 RCUT 2.0 &END WILLIAMS &WILLIAMS - atoms SI H3 A 0.0 + ATOMS SI H3 B 0.0 C 0.0 RCUT 2.0 &END WILLIAMS &WILLIAMS - atoms OZ H1 A 0.0 + ATOMS OZ H1 B 0.0 C 0.0 RCUT 2.0 &END WILLIAMS &WILLIAMS - atoms OZ H2 A 0.0 + ATOMS OZ H2 B 0.0 C 0.0 RCUT 2.0 &END WILLIAMS &WILLIAMS - atoms OZ H3 A 0.0 + ATOMS OZ H3 B 0.0 C 0.0 RCUT 2.0 &END WILLIAMS &WILLIAMS - atoms O H1 A 0.0 + ATOMS O H1 B 0.0 C 0.0 RCUT 2.0 &END WILLIAMS &WILLIAMS - atoms O H2 A 0.0 + ATOMS O H2 B 0.0 C 0.0 RCUT 2.0 &END WILLIAMS &WILLIAMS - atoms O H3 A 0.0 + ATOMS O H3 B 0.0 C 0.0 RCUT 2.0 &END WILLIAMS &WILLIAMS - atoms H1 H1 A 0.0 + ATOMS H1 H1 B 0.0 C 0.0 RCUT 2.0 &END WILLIAMS &WILLIAMS - atoms H2 H2 A 0.0 + ATOMS H2 H2 B 0.0 C 0.0 RCUT 2.0 &END WILLIAMS &WILLIAMS - atoms H3 H3 A 0.0 + ATOMS H3 H3 B 0.0 C 0.0 RCUT 2.0 &END WILLIAMS &WILLIAMS - atoms H1 H2 A 0.0 + ATOMS H1 H2 B 0.0 C 0.0 RCUT 2.0 &END WILLIAMS &WILLIAMS - atoms H2 H3 A 0.0 + ATOMS H2 H3 B 0.0 C 0.0 RCUT 2.0 &END WILLIAMS &WILLIAMS - atoms H1 H3 A 0.0 + ATOMS H1 H3 B 0.0 C 0.0 RCUT 2.0 @@ -189,19 +195,19 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 51 &END EWALD &END POISSON &END MM &QMMM + ECOUPL GAUSS MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY &CELL ABC 12.0 10.0 12.0 &END CELL - ECOUPL GAUSS - NOCOMPATIBILITY &PRINT &QMMM_CHARGES &END QMMM_CHARGES @@ -215,61 +221,61 @@ &QM_KIND OZ MM_INDEX 55 57 58 59 62 77 95 97 100 102 113 105 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # LINK - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # LINK + # &END QMMM &SUBSYS &CELL ABC 40.0 40.0 40.0 &END CELL &COORD - SI 2.9548060272 4.3764542511 4.3406638776 - SI 4.6336373131 1.0364131305 7.9854489687 - SI 2.9121971288 4.2904299200 9.6882780909 - SI 5.2427836311 3.3165733799 6.0261435235 - SI 5.2671569446 3.3038654347 11.5152840105 - SI 4.6997716212 5.6950773958 2.2205132252 - SI 2.7021888675 8.6820069250 4.1487662874 - SI 5.1460382072 8.2614464640 0.5976996591 - SI 4.8207863363 5.7965302886 8.0151140592 - SI 2.9183151705 8.9628620761 9.5947877909 - SI 4.9171452595 8.1077605188 6.0624901295 - SI 4.8610762960 5.6104071510 13.3720163002 - SI 4.9371724042 8.2077982752 11.5072920535 - SI 4.6770207622 10.5837191856 2.6983860820 - SI 4.7067841877 10.6427901871 7.8849116701 - SI 5.0867073720 12.9155785071 6.0631537586 - SI 6.9479507457 1.7962352470 4.2278033635 - SI 8.9825493377 3.4530783854 2.4271952520 - SI 11.2978111325 3.9727945301 4.5650699886 - SI 7.1607443793 1.8117274061 9.3961940393 - SI 9.0641346375 0.6860120570 6.2134432042 - SI 9.1637259966 3.2245680845 7.6417369659 - SI 11.0940759989 4.1721306093 9.8347135627 - SI 7.0921865864 6.7744314616 -0.9691731975 - SI 6.9908768636 6.7887617207 4.1528929332 - SI 9.4093473246 5.7621042377 0.6552200609 - SI 9.0064056037 8.2082165669 2.5026836436 - SI 11.2820535948 8.9031293066 4.6121505555 - SI 7.0782385917 6.7581891877 9.6626553472 - SI 9.4908283858 5.8730594475 5.7185521721 - SI 9.0989502154 8.1083272779 7.7212960099 - SI 11.2754771869 9.0980846578 9.4710584330 - SI 7.0536370364 6.6769941937 15.1372489001 - SI 9.1951862619 5.6079309820 11.7794867748 - SI 8.9981426615 8.1714918596 13.3310902626 - SI 6.9960672453 11.4675310653 4.2341301399 - SI 7.0278075754 11.3612154829 9.7163648205 - SI 9.4408596254 10.7754319155 5.9970467481 - SI 9.0597734651 12.8705710077 8.1003342247 - SI 9.3781700046 10.4458863733 11.3535573074 + SI 2.9548060272 4.3764542511 4.3406638776 + SI 4.6336373131 1.0364131305 7.9854489687 + SI 2.9121971288 4.2904299200 9.6882780909 + SI 5.2427836311 3.3165733799 6.0261435235 + SI 5.2671569446 3.3038654347 11.5152840105 + SI 4.6997716212 5.6950773958 2.2205132252 + SI 2.7021888675 8.6820069250 4.1487662874 + SI 5.1460382072 8.2614464640 0.5976996591 + SI 4.8207863363 5.7965302886 8.0151140592 + SI 2.9183151705 8.9628620761 9.5947877909 + SI 4.9171452595 8.1077605188 6.0624901295 + SI 4.8610762960 5.6104071510 13.3720163002 + SI 4.9371724042 8.2077982752 11.5072920535 + SI 4.6770207622 10.5837191856 2.6983860820 + SI 4.7067841877 10.6427901871 7.8849116701 + SI 5.0867073720 12.9155785071 6.0631537586 + SI 6.9479507457 1.7962352470 4.2278033635 + SI 8.9825493377 3.4530783854 2.4271952520 + SI 11.2978111325 3.9727945301 4.5650699886 + SI 7.1607443793 1.8117274061 9.3961940393 + SI 9.0641346375 0.6860120570 6.2134432042 + SI 9.1637259966 3.2245680845 7.6417369659 + SI 11.0940759989 4.1721306093 9.8347135627 + SI 7.0921865864 6.7744314616 -0.9691731975 + SI 6.9908768636 6.7887617207 4.1528929332 + SI 9.4093473246 5.7621042377 0.6552200609 + SI 9.0064056037 8.2082165669 2.5026836436 + SI 11.2820535948 8.9031293066 4.6121505555 + SI 7.0782385917 6.7581891877 9.6626553472 + SI 9.4908283858 5.8730594475 5.7185521721 + SI 9.0989502154 8.1083272779 7.7212960099 + SI 11.2754771869 9.0980846578 9.4710584330 + SI 7.0536370364 6.6769941937 15.1372489001 + SI 9.1951862619 5.6079309820 11.7794867748 + SI 8.9981426615 8.1714918596 13.3310902626 + SI 6.9960672453 11.4675310653 4.2341301399 + SI 7.0278075754 11.3612154829 9.7163648205 + SI 9.4408596254 10.7754319155 5.9970467481 + SI 9.0597734651 12.8705710077 8.1003342247 + SI 9.3781700046 10.4458863733 11.3535573074 O 5.5083229137 1.1723235001 4.0084172688 O 6.6203160734 2.9938328853 5.3263157167 O 3.9306173938 3.7436298838 5.2287363956 @@ -284,14 +290,14 @@ O 3.4309835164 5.2073218886 3.1731921702 O 5.3252054026 4.7904216643 1.1819947172 O 4.7297183236 7.2533533834 1.8299859670 - OZ 5.9387367710 5.7596590874 3.6007424538 + OZ 5.9387367710 5.7596590874 3.6007424538 O 6.2161931847 7.5640809970 5.3277138364 - OZ 3.6022292453 7.8448172320 5.2064621379 - OZ 3.4027290907 5.2054460291 8.4219654114 - OZ 5.4758498419 4.8786308046 6.9101085644 + OZ 3.6022292453 7.8448172320 5.2064621379 + OZ 3.4027290907 5.2054460291 8.4219654114 + OZ 5.4758498419 4.8786308046 6.9101085644 O 4.6431331754 7.2222142858 7.3617981021 O 5.8751432703 5.8016523189 9.2046454896 - OZ 6.5589974414 7.8223341885 10.6881156003 + OZ 6.5589974414 7.8223341885 10.6881156003 O 3.9164995200 7.9098042035 10.1859886840 O 3.4333773823 4.9943169557 13.5918398730 O 5.6020025928 4.5256666317 12.3709952770 @@ -306,7 +312,7 @@ O 3.9094304715 12.8945939820 4.9408434315 O 2.7002769961 10.0294440131 10.8906076208 O 3.4279659906 9.7564626054 8.3526917158 - OZ 5.1054629654 9.6321196791 6.4067475698 + OZ 5.1054629654 9.6321196791 6.4067475698 O 4.6680150011 12.1196367448 7.3054791384 O 6.0090064994 10.4781251184 8.8059132362 O 6.4496293687 11.7154128245 11.0839893562 @@ -324,17 +330,17 @@ O 10.6583824942 4.9102664659 0.3696691279 O 8.4080024844 6.0822555815 -0.5917398970 O 8.6177271917 4.9556482159 1.8843195784 - OZ 10.9292729491 5.5906626768 5.0833400753 + OZ 10.9292729491 5.5906626768 5.0833400753 O 8.2704524926 6.0288640420 4.7145442765 - OZ 7.4958334725 7.8870017322 3.1314483766 + OZ 7.4958334725 7.8870017322 3.1314483766 O 9.4734672285 7.2394422917 1.3603587426 O 10.2273229048 8.5155253428 3.5619775475 - OZ 9.0617784524 4.7644582122 6.7379150447 + OZ 9.0617784524 4.7644582122 6.7379150447 O 10.4378639646 4.8455844819 10.9990092784 - OZ 8.1774514985 5.7796925244 10.2304484460 + OZ 8.1774514985 5.7796925244 10.2304484460 O 7.7944852998 7.4732292389 8.3954710395 O 9.6470625765 7.2886557082 6.4474652433 - OZ 10.2743975162 7.9413927626 8.7814224141 + OZ 10.2743975162 7.9413927626 8.7814224141 O 8.2302538221 4.8975123799 12.7590465677 O 7.6323643520 7.5259495699 13.9268430077 O 9.4100280413 7.1648899814 12.0983880667 @@ -342,7 +348,7 @@ O 10.7980455295 9.9263099016 5.6248625138 O 8.3087475559 10.7018943046 4.8297498937 O 7.2096089087 12.2586792717 2.9459484499 - OZ 8.7402950445 9.5736309428 7.2334617306 + OZ 8.7402950445 9.5736309428 7.2334617306 O 10.6908199440 9.7235489404 10.8093732234 O 8.3737084099 10.5117819740 10.1454120514 O 7.6650632927 12.5110081041 8.7209503792 @@ -350,50 +356,50 @@ O 10.2798174868 12.4708392871 9.1073904452 O 11.5050643084 10.3347057042 8.3672186877 O 8.9376126635 9.6420744803 12.6201089590 - H1 1.8375576724 3.5145493091 3.9744563239 - H1 2.6821866538 5.2875671216 5.4528460213 - H2 4.8385724081 -0.0052788883 7.0108676730 - H1 1.9800139389 3.2780033573 9.1790934106 - H1 2.3749652567 5.1354039156 10.7455922715 - H2 4.7344040798 2.4525845786 12.5562975785 - H1 1.9814608868 7.7346466646 3.3140705325 - H1 1.9060341334 9.3043784941 5.2002938153 - H2 1.7137425799 8.2607737239 9.2138548857 - H2 5.4697473864 14.2335374511 6.5183821019 - H2 12.3264422362 4.2707679923 3.5922080556 - H2 10.3219337191 0.1657229893 5.7210597951 - H1 12.2003238699 3.2950052615 10.1973696091 - H1 11.4174689076 5.2344966021 8.8890249959 - H2 7.5044895715 7.3891244735 -2.2175395915 - H2 8.8141222669 9.5463542603 1.9869990907 - H1 12.0522584721 7.8776506459 5.2897784311 - H1 12.0361820336 9.7268856306 3.6741183571 - H2 12.4684740539 8.2992851634 9.6754580972 - H2 8.1097106323 5.8646311620 15.6934134144 - H2 8.9458438402 14.2888741744 7.8429194866 - H2 9.5135255379 11.8217408326 11.7465140489 - H3 4.8574347259 1.8203758987 4.0816266452 - H3 2.8363789342 1.6749279241 9.0175520022 - H3 4.9630079008 6.5152856767 -1.1519251086 - H3 3.3555421275 8.0404830069 -0.4412984612 - H3 5.4587926692 5.1371018393 0.2806252721 - H3 3.4198387346 4.5725734231 14.3936141683 - H3 6.0403462328 8.4076250021 15.9383147535 - H3 5.5621459069 12.3975704241 2.4920368509 - H3 4.1169165974 12.6496406440 4.0313952128 - H3 2.3604248349 10.8398780763 10.6504105577 - H3 5.9628305686 10.9856291144 11.4926336560 - H3 4.1365817918 9.9871935676 11.6777402586 - H3 9.9173738518 1.8303915848 1.4328410466 - H3 11.0220092806 2.5631515399 6.1439153807 - H3 8.4738565546 0.2300211411 8.3512922520 - H3 9.1726463168 1.6894875406 9.7412237997 - H3 10.4869095314 3.9832636223 0.5354823867 - H3 7.3183531473 4.7930371721 12.5249893429 - H3 10.8062975307 8.0410117464 14.3020437472 - H3 7.8021522451 11.9255067317 2.3443995895 - H3 10.8061389091 11.7013928072 8.8329408363 - H3 11.3769343646 10.1616674344 7.4410570384 + H1 1.8375576724 3.5145493091 3.9744563239 + H1 2.6821866538 5.2875671216 5.4528460213 + H2 4.8385724081 -0.0052788883 7.0108676730 + H1 1.9800139389 3.2780033573 9.1790934106 + H1 2.3749652567 5.1354039156 10.7455922715 + H2 4.7344040798 2.4525845786 12.5562975785 + H1 1.9814608868 7.7346466646 3.3140705325 + H1 1.9060341334 9.3043784941 5.2002938153 + H2 1.7137425799 8.2607737239 9.2138548857 + H2 5.4697473864 14.2335374511 6.5183821019 + H2 12.3264422362 4.2707679923 3.5922080556 + H2 10.3219337191 0.1657229893 5.7210597951 + H1 12.2003238699 3.2950052615 10.1973696091 + H1 11.4174689076 5.2344966021 8.8890249959 + H2 7.5044895715 7.3891244735 -2.2175395915 + H2 8.8141222669 9.5463542603 1.9869990907 + H1 12.0522584721 7.8776506459 5.2897784311 + H1 12.0361820336 9.7268856306 3.6741183571 + H2 12.4684740539 8.2992851634 9.6754580972 + H2 8.1097106323 5.8646311620 15.6934134144 + H2 8.9458438402 14.2888741744 7.8429194866 + H2 9.5135255379 11.8217408326 11.7465140489 + H3 4.8574347259 1.8203758987 4.0816266452 + H3 2.8363789342 1.6749279241 9.0175520022 + H3 4.9630079008 6.5152856767 -1.1519251086 + H3 3.3555421275 8.0404830069 -0.4412984612 + H3 5.4587926692 5.1371018393 0.2806252721 + H3 3.4198387346 4.5725734231 14.3936141683 + H3 6.0403462328 8.4076250021 15.9383147535 + H3 5.5621459069 12.3975704241 2.4920368509 + H3 4.1169165974 12.6496406440 4.0313952128 + H3 2.3604248349 10.8398780763 10.6504105577 + H3 5.9628305686 10.9856291144 11.4926336560 + H3 4.1365817918 9.9871935676 11.6777402586 + H3 9.9173738518 1.8303915848 1.4328410466 + H3 11.0220092806 2.5631515399 6.1439153807 + H3 8.4738565546 0.2300211411 8.3512922520 + H3 9.1726463168 1.6894875406 9.7412237997 + H3 10.4869095314 3.9832636223 0.5354823867 + H3 7.3183531473 4.7930371721 12.5249893429 + H3 10.8062975307 8.0410117464 14.3020437472 + H3 7.8021522451 11.9255067317 2.3443995895 + H3 10.8061389091 11.7013928072 8.8329408363 + H3 11.3769343646 10.1616674344 7.4410570384 &END COORD &KIND SI BASIS_SET SZV-GTH @@ -423,13 +429,8 @@ ELEMENT H &END KIND &TOPOLOGY - CONN_FILE_NAME ../sample_psf/sio2.psf CONNECTIVITY UPSF + CONN_FILE_NAME ../sample_psf/sio2.psf &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT sio2-qmmm-gauss-3 - PRINT_LEVEL LOW - RUN_TYPE WFN_OPT -&END GLOBAL diff --git a/tests/QMMM/QS/regtest-3/water_3_dist.inp b/tests/QMMM/QS/regtest-3/water_3_dist.inp index 828247d90d..e44eb28105 100644 --- a/tests/QMMM/QS/regtest-3/water_3_dist.inp +++ b/tests/QMMM/QS/regtest-3/water_3_dist.inp @@ -1,3 +1,34 @@ +&GLOBAL + PROJECT water_3_dist + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &COLLECTIVE + COLVAR 1 + MOLNAME MOL1 + TARGET 1.8897268 + &END COLLECTIVE + &COLLECTIVE + COLVAR 2 + MOLNAME MOL1 + TARGET 1.8897268 + &END COLLECTIVE + &COLLECTIVE + COLVAR 3 + MOLNAME MOL1 + TARGET 3.0859239 + &END COLLECTIVE + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 3 + TEMPERATURE 298 + TIMESTEP 1.0 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -24,14 +55,35 @@ &END XC_FUNCTIONAL &END XC &END DFT + &MM + &FORCEFIELD + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/../../../Fist/sample_pot/water.pot + &CHARGE + ATOM OT + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM HT + CHARGE 0.4238 + &END CHARGE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA .44 + EWALD_TYPE pme + NS_MAX 25 + &END EWALD + &END POISSON + &END MM &QMMM + ECOUPL GAUSS MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY + USE_GEEP_LIB 4 &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL GAUSS - NOCOMPATIBILITY - USE_GEEP_LIB 4 &MM_KIND H RADIUS 0.54 &END MM_KIND @@ -48,40 +100,11 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - &END - &MM - &FORCEFIELD - parm_file_name ../sample_pot/../../../Fist/sample_pot/water.pot - parmtype CHM - &CHARGE - ATOM OT - CHARGE -0.8476 - &END CHARGE - &CHARGE - ATOM HT - CHARGE 0.4238 - &END CHARGE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE pme - ALPHA .44 - NS_MAX 25 - &END EWALD - &END POISSON - &END MM + &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL - &COORD -OT -0.757 -5.616 -7.101 MOL1 -HT -1.206 -5.714 -6.262 MOL1 -HT 0.024 -5.102 -6.896 MOL1 -OT -11.317 -2.629 -9.689 MOL2 -HT -11.021 -3.080 -10.480 MOL2 -HT -10.511 -2.355 -9.252 MOL2 - &END &COLVAR &DISTANCE ATOMS 1 2 @@ -97,8 +120,14 @@ HT -10.511 -2.355 -9.252 MOL2 ATOMS 2 3 &END DISTANCE &END COLVAR - &TOPOLOGY - &END TOPOLOGY + &COORD + OT -0.757 -5.616 -7.101 MOL1 + HT -1.206 -5.714 -6.262 MOL1 + HT 0.024 -5.102 -6.896 MOL1 + OT -11.317 -2.629 -9.689 MOL2 + HT -11.021 -3.080 -10.480 MOL2 + HT -10.511 -2.355 -9.252 MOL2 + &END COORD &KIND H BASIS_SET SZV-GTH POTENTIAL GTH-PADE-q1 @@ -107,34 +136,7 @@ HT -10.511 -2.355 -9.252 MOL2 BASIS_SET SZV-GTH POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_3_dist - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &COLLECTIVE - TARGET 1.8897268 - MOLNAME MOL1 - COLVAR 1 - &END COLLECTIVE - &COLLECTIVE - TARGET 1.8897268 - MOLNAME MOL1 - COLVAR 2 - &END COLLECTIVE - &COLLECTIVE - TARGET 3.0859239 - MOLNAME MOL1 - COLVAR 3 - &END COLLECTIVE - &END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 3 - TIMESTEP 1.0 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/QMMM/QS/regtest-4/acn-conn-1.inp b/tests/QMMM/QS/regtest-4/acn-conn-1.inp index 4d4ea34126..5cf7abcd13 100644 --- a/tests/QMMM/QS/regtest-4/acn-conn-1.inp +++ b/tests/QMMM/QS/regtest-4/acn-conn-1.inp @@ -1,14 +1,20 @@ +&GLOBAL + IOLEVEL MEDIUM + PROJECT acn-conn-1 + RUN_TYPE ENERGY + WALLTIME 600000 +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT BASIS_SET_FILE_NAME ../GTH_BASIS_SETS CHARGE 0 MULTIPLICITY 1 - POTENTIAL_FILE_NAME ../POTENTIAL &MGRID - CUTOFF 5 COMMENSURATE + CUTOFF 5 &END MGRID &QS EPS_DEFAULT 1.0E-6 @@ -20,15 +26,15 @@ MAX_SCF 2 SCF_GUESS ATOMIC &PRINT - &RESTART - &EACH - __ROOT__ 1 - MD 1 - QS_SCF 0 - &END - COMMON_ITERATION_LEVELS 0 - &END - &END + &RESTART + COMMON_ITERATION_LEVELS 0 + &EACH + __ROOT__ 1 + MD 1 + QS_SCF 0 + &END EACH + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PADE @@ -37,28 +43,37 @@ &END DFT &MM &FORCEFIELD - PARM_FILE_NAME ../sample_pot/acn.pot - PARMTYPE CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/acn.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE SPME ALPHA .44 + EWALD_TYPE SPME GMAX 32 O_SPLINE 6 &END EWALD &END POISSON &END MM + &PROPERTIES + &FIT_CHARGE + COMMON_ITERATION_LEVELS 1 + FILENAME DDAPC + &EACH + MD 4 + &END EACH + &END FIT_CHARGE + &END PROPERTIES &QMMM - MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL - &CELL - ABC [angstrom] 15.0 15.0 15.0 - PERIODIC NONE - &END CELL - ECOUPL GAUSS - NOCOMPATIBILITY CENTER SETUP_ONLY + ECOUPL GAUSS + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY USE_GEEP_LIB 2 + &CELL + ABC [angstrom] 15.0 15.0 15.0 + PERIODIC NONE + &END CELL &MM_KIND HC RADIUS 0.54 &END MM_KIND @@ -71,97 +86,75 @@ &MM_KIND CT RADIUS 0.73 &END MM_KIND -&QM_KIND Ru - MM_INDEX 595 -&END QM_KIND -&QM_KIND C - MM_INDEX 571 - MM_INDEX 572 - MM_INDEX 573 - MM_INDEX 574 - MM_INDEX 575 - MM_INDEX 576 - MM_INDEX 577 - MM_INDEX 578 - MM_INDEX 579 - MM_INDEX 580 - MM_INDEX 583 - MM_INDEX 584 - MM_INDEX 585 - MM_INDEX 586 - MM_INDEX 587 - MM_INDEX 588 - MM_INDEX 589 - MM_INDEX 590 - MM_INDEX 591 - MM_INDEX 592 - MM_INDEX 596 - MM_INDEX 598 -&END QM_KIND -&QM_KIND N - MM_INDEX 581 - MM_INDEX 582 - MM_INDEX 593 - MM_INDEX 594 - MM_INDEX 597 - MM_INDEX 599 -&END QM_KIND -&QM_KIND H - MM_INDEX 600 - MM_INDEX 601 - MM_INDEX 602 - MM_INDEX 603 - MM_INDEX 604 - MM_INDEX 605 - MM_INDEX 606 - MM_INDEX 607 - MM_INDEX 608 - MM_INDEX 609 - MM_INDEX 610 - MM_INDEX 611 - MM_INDEX 612 - MM_INDEX 613 - MM_INDEX 614 - MM_INDEX 615 -&END QM_KIND &PERIODIC GMAX 0.1 &MULTIPOLE - RCUT 30.0 - EWALD_PRECISION 0.000001 - &END - &END + EWALD_PRECISION 0.000001 + RCUT 30.0 + &END MULTIPOLE + &END PERIODIC &PRINT &PERIODIC_INFO - &END - &END + &END PERIODIC_INFO + &END PRINT + &QM_KIND Ru + MM_INDEX 595 + &END QM_KIND + &QM_KIND C + MM_INDEX 571 + MM_INDEX 572 + MM_INDEX 573 + MM_INDEX 574 + MM_INDEX 575 + MM_INDEX 576 + MM_INDEX 577 + MM_INDEX 578 + MM_INDEX 579 + MM_INDEX 580 + MM_INDEX 583 + MM_INDEX 584 + MM_INDEX 585 + MM_INDEX 586 + MM_INDEX 587 + MM_INDEX 588 + MM_INDEX 589 + MM_INDEX 590 + MM_INDEX 591 + MM_INDEX 592 + MM_INDEX 596 + MM_INDEX 598 + &END QM_KIND + &QM_KIND N + MM_INDEX 581 + MM_INDEX 582 + MM_INDEX 593 + MM_INDEX 594 + MM_INDEX 597 + MM_INDEX 599 + &END QM_KIND + &QM_KIND H + MM_INDEX 600 + MM_INDEX 601 + MM_INDEX 602 + MM_INDEX 603 + MM_INDEX 604 + MM_INDEX 605 + MM_INDEX 606 + MM_INDEX 607 + MM_INDEX 608 + MM_INDEX 609 + MM_INDEX 610 + MM_INDEX 611 + MM_INDEX 612 + MM_INDEX 613 + MM_INDEX 614 + MM_INDEX 615 + &END QM_KIND &END QMMM - &PROPERTIES - &FIT_CHARGE - FILENAME DDAPC - COMMON_ITERATION_LEVELS 1 - &EACH - MD 4 - &END - &END FIT_CHARGE - &END - &SUBSYS + &SUBSYS &CELL ABC 21.43 21.43 21.43 &END CELL - &TOPOLOGY - CHARGE_OCCUP - ! CONNECTIVITY GENERATE - &GENERATE - &END - &DUMP_PDB - &END - &DUMP_PSF - &END - MOL_CHECK - COORD_FILE_NAME ../sample_pdb/solvated_system2.pdb - COORDINATE pdb - &END TOPOLOGY &KIND H BASIS_SET TZV2P-GTH POTENTIAL GTH-PBE-q1 @@ -186,11 +179,18 @@ BASIS_SET DZV-GTH POTENTIAL GTH-PADE-q16 &END KIND + &TOPOLOGY + CHARGE_OCCUP + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/solvated_system2.pdb + MOL_CHECK + &DUMP_PDB + &END DUMP_PDB + &DUMP_PSF + &END DUMP_PSF + ! CONNECTIVITY GENERATE + &GENERATE + &END GENERATE + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT acn-conn-1 - WALLTIME 600000 - RUN_TYPE ENERGY - IOLEVEL MEDIUM -&END GLOBAL diff --git a/tests/QMMM/QS/regtest-4/acn-qmmm-re.inp b/tests/QMMM/QS/regtest-4/acn-qmmm-re.inp index 112e14a547..8284256d59 100644 --- a/tests/QMMM/QS/regtest-4/acn-qmmm-re.inp +++ b/tests/QMMM/QS/regtest-4/acn-qmmm-re.inp @@ -1,3 +1,9 @@ +&GLOBAL + IOLEVEL MEDIUM + PROJECT acn-qmmm-re + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -6,8 +12,8 @@ MULTIPLICITY 1 POTENTIAL_FILE_NAME ../POTENTIAL &MGRID - CUTOFF 200 COMMENSURATE + CUTOFF 200 NGRIDS 3 &END MGRID &QS @@ -21,43 +27,43 @@ PRECONDITIONER FULL_SINGLE &END OT &PRINT - &RESTART OFF - &END - &END + &RESTART OFF + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &XC_GRID - XC_SMOOTH_RHO NN50 XC_DERIV SPLINE2 - &END + XC_SMOOTH_RHO NN50 + &END XC_GRID &END XC &END DFT &MM &FORCEFIELD - PARM_FILE_NAME ../sample_pot/acn.pot - PARMTYPE CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/acn.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE SPME ALPHA .44 + EWALD_TYPE SPME GMAX 32 O_SPLINE 6 &END EWALD &END POISSON &END MM &QMMM - MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL - &CELL - ABC 5.0 5.0 5.0 - PERIODIC NONE - &END CELL - ECOUPL GAUSS - NOCOMPATIBILITY CENTER SETUP_ONLY + ECOUPL GAUSS + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY USE_GEEP_LIB 8 + &CELL + ABC 5.0 5.0 5.0 + PERIODIC NONE + &END CELL &MM_KIND HC RADIUS 0.54 &END MM_KIND @@ -70,44 +76,39 @@ &MM_KIND CT RADIUS 0.73 &END MM_KIND - &QM_KIND Cl - MM_INDEX 7 - &END QM_KIND &PERIODIC GMAX 0.1 &MULTIPOLE - RCUT 30.0 - EWALD_PRECISION 0.000001 - &END - &END + EWALD_PRECISION 0.000001 + RCUT 30.0 + &END MULTIPOLE + &END PERIODIC &PRINT &PERIODIC_INFO - &END - &END + &END PERIODIC_INFO + &END PRINT + &QM_KIND Cl + MM_INDEX 7 + &END QM_KIND &END QMMM - &SUBSYS + &SUBSYS &CELL ABC 14. 14. 14. &END CELL - &TOPOLOGY - CHARGE_OCCUP - CONNECTIVITY GENERATE - &DUMP_PDB - &END - &DUMP_PSF - &END - MOL_CHECK - COORD_FILE_NAME ../sample_pdb/solvated_system.pdb - COORDINATE pdb - &END TOPOLOGY &KIND Cl BASIS_SET TZV2P-GTH POTENTIAL GTH-PBE-q7 &END KIND + &TOPOLOGY + CHARGE_OCCUP + CONNECTIVITY GENERATE + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/solvated_system.pdb + MOL_CHECK + &DUMP_PDB + &END DUMP_PDB + &DUMP_PSF + &END DUMP_PSF + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT acn-qmmm-re - RUN_TYPE ENERGY - IOLEVEL MEDIUM -&END GLOBAL diff --git a/tests/QMMM/QS/regtest-4/crys_per_qmmm.inp b/tests/QMMM/QS/regtest-4/crys_per_qmmm.inp index 71ab895c88..c28d785408 100644 --- a/tests/QMMM/QS/regtest-4/crys_per_qmmm.inp +++ b/tests/QMMM/QS/regtest-4/crys_per_qmmm.inp @@ -1,8 +1,23 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT crys_per_qmmm + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT - CHARGE 0 BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + CHARGE 0 POTENTIAL_FILE_NAME ../FAKE_POTENTIAL &MGRID COMMENSURATE @@ -30,41 +45,41 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms NA NA + ATOMS NA NA EPSILON 0.0 - SIGMA 0.0 RCUT 5.0 + SIGMA 0.0 &END LENNARD-JONES &LENNARD-JONES - atoms CL NA + ATOMS CL NA EPSILON 0.0 - SIGMA 0.0 RCUT 5.0 + SIGMA 0.0 &END LENNARD-JONES &LENNARD-JONES - atoms CL CL + ATOMS CL CL EPSILON 0.0 - SIGMA 0.0 RCUT 5.0 + SIGMA 0.0 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 111 &END EWALD &END POISSON &END MM &QMMM + ECOUPL GAUSS MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY + USE_GEEP_LIB 6 &CELL ABC 17.320500 17.320500 17.320500 &END CELL - ECOUPL GAUSS - NOCOMPATIBILITY - USE_GEEP_LIB 6 &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -79,9 +94,9 @@ &PERIODIC GMAX 0.5 &MULTIPOLE + ANALYTICAL_GTERM EWALD_PRECISION 0.00000001 RCUT 8.0 - ANALYTICAL_GTERM &END MULTIPOLE &END PERIODIC &PRINT @@ -96,25 +111,25 @@ &QM_KIND CL MM_INDEX 2 &END QM_KIND - # - # QM_KINDS - # - # - # + # + # QM_KINDS + # + # + # &END QMMM &SUBSYS &CELL ABC 17.320500 17.320500 17.320500 &END CELL &COORD - NA -8.660250 -8.660250 -8.660250 - CL 0.000000 0.000000 0.000000 - NA -8.660250 0.000000 0.000000 - CL 0.000000 8.660250 8.660250 - NA 0.000000 -8.660250 0.000000 - CL 8.660250 0.000000 8.660250 - NA 0.000000 0.000000 -8.660250 - CL 8.660250 8.660250 0.000000 + NA -8.660250 -8.660250 -8.660250 + CL 0.000000 0.000000 0.000000 + NA -8.660250 0.000000 0.000000 + CL 0.000000 8.660250 8.660250 + NA 0.000000 -8.660250 0.000000 + CL 8.660250 0.000000 8.660250 + NA 0.000000 0.000000 -8.660250 + CL 8.660250 8.660250 0.000000 &END COORD &KIND NA BASIS_SET SZV-GTH @@ -128,16 +143,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT crys_per_qmmm - PRINT_LEVEL MEDIUM - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/QMMM/QS/regtest-4/crys_per_qmmm_anal.inp b/tests/QMMM/QS/regtest-4/crys_per_qmmm_anal.inp index abbaa75e4a..848ac4cec6 100644 --- a/tests/QMMM/QS/regtest-4/crys_per_qmmm_anal.inp +++ b/tests/QMMM/QS/regtest-4/crys_per_qmmm_anal.inp @@ -1,8 +1,23 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT crys_per_qmmm_anal + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT - CHARGE 0 BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + CHARGE 0 POTENTIAL_FILE_NAME ../FAKE_POTENTIAL &MGRID COMMENSURATE @@ -30,41 +45,41 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms NA NA + ATOMS NA NA EPSILON 0.0 - SIGMA 0.0 RCUT 5.0 + SIGMA 0.0 &END LENNARD-JONES &LENNARD-JONES - atoms CL NA + ATOMS CL NA EPSILON 0.0 - SIGMA 0.0 RCUT 5.0 + SIGMA 0.0 &END LENNARD-JONES &LENNARD-JONES - atoms CL CL + ATOMS CL CL EPSILON 0.0 - SIGMA 0.0 RCUT 5.0 + SIGMA 0.0 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 111 &END EWALD &END POISSON &END MM &QMMM + ECOUPL GAUSS MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY + USE_GEEP_LIB 6 &CELL ABC 17.320500 17.320500 17.320500 &END CELL - ECOUPL GAUSS - NOCOMPATIBILITY - USE_GEEP_LIB 6 &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -80,9 +95,9 @@ GMAX 0.3 NGRIDS 17 29 23 &MULTIPOLE + ANALYTICAL_GTERM EWALD_PRECISION 0.001 RCUT 30.0 - ANALYTICAL_GTERM &END MULTIPOLE &END PERIODIC &PRINT @@ -97,25 +112,25 @@ &QM_KIND CL MM_INDEX 2 &END QM_KIND - # - # QM_KINDS - # - # - # + # + # QM_KINDS + # + # + # &END QMMM &SUBSYS &CELL ABC 100.0 150.0 125.0 &END CELL &COORD - NA -8.660250 -8.660250 -8.660250 - CL 0.000000 0.000000 0.000000 - NA -8.660250 0.000000 0.000000 - CL 0.000000 8.660250 8.660250 - NA 0.000000 -8.660250 0.000000 - CL 8.660250 0.000000 8.660250 - NA 0.000000 0.000000 -8.660250 - CL 8.660250 8.660250 0.000000 + NA -8.660250 -8.660250 -8.660250 + CL 0.000000 0.000000 0.000000 + NA -8.660250 0.000000 0.000000 + CL 0.000000 8.660250 8.660250 + NA 0.000000 -8.660250 0.000000 + CL 8.660250 0.000000 8.660250 + NA 0.000000 0.000000 -8.660250 + CL 8.660250 8.660250 0.000000 &END COORD &KIND NA BASIS_SET SZV-GTH @@ -129,16 +144,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT crys_per_qmmm_anal - PRINT_LEVEL MEDIUM - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/QMMM/QS/regtest-4/crys_per_qmmm_none.inp b/tests/QMMM/QS/regtest-4/crys_per_qmmm_none.inp index 98bd577b15..5494b84d70 100644 --- a/tests/QMMM/QS/regtest-4/crys_per_qmmm_none.inp +++ b/tests/QMMM/QS/regtest-4/crys_per_qmmm_none.inp @@ -1,8 +1,23 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT crys_per_qmmm_none + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT - CHARGE 0 BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + CHARGE 0 POTENTIAL_FILE_NAME ../FAKE_POTENTIAL &MGRID COMMENSURATE @@ -30,41 +45,41 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms NA NA + ATOMS NA NA EPSILON 0.0 - SIGMA 0.0 RCUT 5.0 + SIGMA 0.0 &END LENNARD-JONES &LENNARD-JONES - atoms CL NA + ATOMS CL NA EPSILON 0.0 - SIGMA 0.0 RCUT 5.0 + SIGMA 0.0 &END LENNARD-JONES &LENNARD-JONES - atoms CL CL + ATOMS CL CL EPSILON 0.0 - SIGMA 0.0 RCUT 5.0 + SIGMA 0.0 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 111 &END EWALD &END POISSON &END MM &QMMM + ECOUPL NONE MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY + USE_GEEP_LIB 6 &CELL ABC 17.320500 17.320500 17.320500 &END CELL - ECOUPL NONE - NOCOMPATIBILITY - USE_GEEP_LIB 6 &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -79,9 +94,9 @@ &PERIODIC GMAX 0.5 &MULTIPOLE + ANALYTICAL_GTERM EWALD_PRECISION 0.00000001 RCUT 8.0 - ANALYTICAL_GTERM &END MULTIPOLE &END PERIODIC &PRINT @@ -96,25 +111,25 @@ &QM_KIND CL MM_INDEX 2 &END QM_KIND - # - # QM_KINDS - # - # - # + # + # QM_KINDS + # + # + # &END QMMM &SUBSYS &CELL ABC 17.320500 17.320500 17.320500 &END CELL &COORD - NA -8.660250 -8.660250 -8.660250 - CL 0.000000 0.000000 0.000000 - NA -8.660250 0.000000 0.000000 - CL 0.000000 8.660250 8.660250 - NA 0.000000 -8.660250 0.000000 - CL 8.660250 0.000000 8.660250 - NA 0.000000 0.000000 -8.660250 - CL 8.660250 8.660250 0.000000 + NA -8.660250 -8.660250 -8.660250 + CL 0.000000 0.000000 0.000000 + NA -8.660250 0.000000 0.000000 + CL 0.000000 8.660250 8.660250 + NA 0.000000 -8.660250 0.000000 + CL 8.660250 0.000000 8.660250 + NA 0.000000 0.000000 -8.660250 + CL 8.660250 8.660250 0.000000 &END COORD &KIND NA BASIS_SET SZV-GTH @@ -128,16 +143,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT crys_per_qmmm_none - PRINT_LEVEL MEDIUM - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/QMMM/QS/regtest-4/crys_per_qmmm_spln.inp b/tests/QMMM/QS/regtest-4/crys_per_qmmm_spln.inp index 7327e2a2b3..400bb66a20 100644 --- a/tests/QMMM/QS/regtest-4/crys_per_qmmm_spln.inp +++ b/tests/QMMM/QS/regtest-4/crys_per_qmmm_spln.inp @@ -1,8 +1,23 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT crys_per_qmmm_spln + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT - CHARGE 0 BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + CHARGE 0 POTENTIAL_FILE_NAME ../FAKE_POTENTIAL &MGRID COMMENSURATE @@ -30,41 +45,41 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms NA NA + ATOMS NA NA EPSILON 0.0 - SIGMA 0.0 RCUT 5.0 + SIGMA 0.0 &END LENNARD-JONES &LENNARD-JONES - atoms CL NA + ATOMS CL NA EPSILON 0.0 - SIGMA 0.0 RCUT 5.0 + SIGMA 0.0 &END LENNARD-JONES &LENNARD-JONES - atoms CL CL + ATOMS CL CL EPSILON 0.0 - SIGMA 0.0 RCUT 5.0 + SIGMA 0.0 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 111 &END EWALD &END POISSON &END MM &QMMM + ECOUPL GAUSS MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY + USE_GEEP_LIB 6 &CELL ABC 17.320500 17.320500 17.320500 &END CELL - ECOUPL GAUSS - NOCOMPATIBILITY - USE_GEEP_LIB 6 &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -96,25 +111,25 @@ &QM_KIND CL MM_INDEX 2 &END QM_KIND - # - # QM_KINDS - # - # - # + # + # QM_KINDS + # + # + # &END QMMM &SUBSYS &CELL ABC 100.0 150.0 125.0 &END CELL &COORD - NA -8.660250 -8.660250 -8.660250 - CL 0.000000 0.000000 0.000000 - NA -8.660250 0.000000 0.000000 - CL 0.000000 8.660250 8.660250 - NA 0.000000 -8.660250 0.000000 - CL 8.660250 0.000000 8.660250 - NA 0.000000 0.000000 -8.660250 - CL 8.660250 8.660250 0.000000 + NA -8.660250 -8.660250 -8.660250 + CL 0.000000 0.000000 0.000000 + NA -8.660250 0.000000 0.000000 + CL 0.000000 8.660250 8.660250 + NA 0.000000 -8.660250 0.000000 + CL 8.660250 0.000000 8.660250 + NA 0.000000 0.000000 -8.660250 + CL 8.660250 8.660250 0.000000 &END COORD &KIND NA BASIS_SET SZV-GTH @@ -128,16 +143,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT crys_per_qmmm_spln - PRINT_LEVEL MEDIUM - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/QMMM/QS/regtest-4/wat_nacl.inp b/tests/QMMM/QS/regtest-4/wat_nacl.inp index 8741384369..76b5216841 100644 --- a/tests/QMMM/QS/regtest-4/wat_nacl.inp +++ b/tests/QMMM/QS/regtest-4/wat_nacl.inp @@ -1,7 +1,13 @@ +&GLOBAL + PROJECT wat_nacl + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + LSD POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE @@ -14,7 +20,6 @@ &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - LSD &END DFT &MM &FORCEFIELD @@ -23,19 +28,24 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA 0.44 + EWALD_TYPE ewald GMAX 25 &END EWALD &END POISSON &END MM &QMMM + ECOUPL GAUSS USE_GEEP_LIB 6 &CELL ABC 8.000 8.000 8.000 PERIODIC XYZ &END CELL - ECOUPL GAUSS + &LINK + MM_INDEX 5 + QM_INDEX 3 + QM_KIND H + &END LINK &MM_KIND H RADIUS 0.440 &END MM_KIND @@ -48,11 +58,6 @@ &QM_KIND O MM_INDEX 3 &END QM_KIND - &LINK - QM_INDEX 3 - QM_KIND H - MM_INDEX 5 - &END LINK &END QMMM &SUBSYS &CELL @@ -61,17 +66,6 @@ C 0.000000 0.000000 20.082045 PERIODIC XYZ &END CELL - &TOPOLOGY - &GENERATE - CREATE_MOLECULES - &ISOLATED_ATOMS - LIST 1 2 - &END ISOLATED_ATOMS - &END GENERATE - CHARGE_EXTENDED - COORD_FILE_NAME ../sample_pdb/wat_nacl.pdb - COORD_FILE_FORMAT PDB - &END TOPOLOGY &KIND H BASIS_SET SZV-GTH POTENTIAL GTH-PADE-q1 @@ -80,9 +74,16 @@ BASIS_SET SZV-GTH POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + CHARGE_EXTENDED + COORD_FILE_FORMAT PDB + COORD_FILE_NAME ../sample_pdb/wat_nacl.pdb + &GENERATE + CREATE_MOLECULES + &ISOLATED_ATOMS + LIST 1 2 + &END ISOLATED_ATOMS + &END GENERATE + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT wat_nacl - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/QMMM/QS/regtest-cdft/HeH-water-cdft-state-1.inp b/tests/QMMM/QS/regtest-cdft/HeH-water-cdft-state-1.inp index 3ce1d65e1a..1eb068bd06 100644 --- a/tests/QMMM/QS/regtest-cdft/HeH-water-cdft-state-1.inp +++ b/tests/QMMM/QS/regtest-cdft/HeH-water-cdft-state-1.inp @@ -5,7 +5,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH-water.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 5 @@ -15,34 +14,27 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE FALSE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE FALSE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP FALSE - @SET BECKE_IN_MEMORY FALSE - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD QMMM - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @include subsys.inc - @include qmmm-common-params.inc - @include dft-common-params.inc - @include mm-common-params.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@include subsys.inc +@include qmmm-common-params.inc +@include dft-common-params.inc +@include mm-common-params.inc &END FORCE_EVAL diff --git a/tests/QMMM/QS/regtest-cdft/HeH-water-cdft-state-2.inp b/tests/QMMM/QS/regtest-cdft/HeH-water-cdft-state-2.inp index d092f9a6ff..4aca36bb92 100644 --- a/tests/QMMM/QS/regtest-cdft/HeH-water-cdft-state-2.inp +++ b/tests/QMMM/QS/regtest-cdft/HeH-water-cdft-state-2.inp @@ -5,7 +5,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH-water.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 5 @@ -15,34 +14,27 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE FALSE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE FALSE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP FALSE - @SET BECKE_IN_MEMORY FALSE - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD QMMM - @SET BECKE_STR ${BECKE_STR_2} - @SET BECKE_TARGET ${BECKE_TARGET_2} - @include subsys.inc - @include qmmm-common-params.inc - @include dft-common-params.inc - @include mm-common-params.inc +@SET BECKE_STR ${BECKE_STR_2} +@SET BECKE_TARGET ${BECKE_TARGET_2} +@include subsys.inc +@include qmmm-common-params.inc +@include dft-common-params.inc +@include mm-common-params.inc &END FORCE_EVAL diff --git a/tests/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-1.inp b/tests/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-1.inp index 906e40521d..7a7580c44a 100644 --- a/tests/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-1.inp +++ b/tests/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-1.inp @@ -7,7 +7,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH-water.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 5 @@ -17,81 +16,73 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 -1.885819092012 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE FALSE - @SET BECKE_ATOMIC_CHARGES FALSE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP FALSE - @SET BECKE_IN_MEMORY TRUE - @SET USE_DLB FALSE @SET COMPUTE_METRIC FALSE @SET WFN_OVERLAP_METHOD FALSE - @SET NGROUPS 2 - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY_FORCE - PRINT_LEVEL MEDIUM &END GLOBAL &MULTIPLE_FORCE_EVALS FORCE_EVAL_ORDER 2 3 MULTIPLE_SUBSYS F -&END +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL METHOD MIXED &MIXED MIXING_TYPE MIXED_CDFT - NGROUPS ${NGROUPS} + NGROUPS ${NGROUPS} &MIXED_CDFT LAMBDA 1.0 COUPLING 1 PARALLEL_BUILD TRUE - @IF ( ${USE_DLB} == TRUE ) - ! Defaults to FALSE - DLB TRUE - LOAD_SCALE 2 - MORE_WORK 0 - VERY_OVERLOADED 15 - @ENDIF +@IF ( ${USE_DLB} == TRUE ) + ! Defaults to FALSE + DLB TRUE + LOAD_SCALE 2 + MORE_WORK 0 + VERY_OVERLOADED 15 +@ENDIF &END MIXED_CDFT &PRINT &PROGRAM_RUN_INFO - &END + &END PROGRAM_RUN_INFO &END PRINT &END MIXED - @include subsys.inc +@include subsys.inc &END FORCE_EVAL &FORCE_EVAL METHOD QMMM - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @SET PROJECT_NAME ${NAME}-state-1 - @SET WFN_FILE ${WFN_FILE_1} - @include qmmm-common-params.inc - @include dft-common-params.inc - @include mm-common-params.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@SET PROJECT_NAME ${NAME}-state-1 +@SET WFN_FILE ${WFN_FILE_1} +@include qmmm-common-params.inc +@include dft-common-params.inc +@include mm-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QMMM - @SET BECKE_STR ${BECKE_STR_2} - @SET BECKE_TARGET ${BECKE_TARGET_2} - @SET PROJECT_NAME ${NAME}-state-2 - @SET WFN_FILE ${WFN_FILE_2} - @include qmmm-common-params.inc - @include dft-common-params.inc - @include mm-common-params.inc +@SET BECKE_STR ${BECKE_STR_2} +@SET BECKE_TARGET ${BECKE_TARGET_2} +@SET PROJECT_NAME ${NAME}-state-2 +@SET WFN_FILE ${WFN_FILE_2} +@include qmmm-common-params.inc +@include dft-common-params.inc +@include mm-common-params.inc &END FORCE_EVAL diff --git a/tests/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-2.inp b/tests/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-2.inp index 0244193987..6c151f2afe 100644 --- a/tests/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-2.inp +++ b/tests/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-2.inp @@ -7,7 +7,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH-water.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 5 @@ -17,80 +16,72 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 -1.885819092012 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE FALSE - @SET BECKE_ATOMIC_CHARGES FALSE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP FALSE - @SET BECKE_IN_MEMORY TRUE - @SET USE_DLB TRUE @SET COMPUTE_METRIC FALSE @SET WFN_OVERLAP_METHOD FALSE - @SET NGROUPS 1 - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY_FORCE - PRINT_LEVEL MEDIUM &END GLOBAL &MULTIPLE_FORCE_EVALS FORCE_EVAL_ORDER 2 3 MULTIPLE_SUBSYS F -&END +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL METHOD MIXED &MIXED MIXING_TYPE MIXED_CDFT - NGROUPS ${NGROUPS} + NGROUPS ${NGROUPS} &MIXED_CDFT LAMBDA 1.0 COUPLING 1 - @IF ( ${USE_DLB} == TRUE ) - ! Defaults to FALSE - DLB TRUE - LOAD_SCALE 2 - MORE_WORK 0 - VERY_OVERLOADED 15 - @ENDIF +@IF ( ${USE_DLB} == TRUE ) + ! Defaults to FALSE + DLB TRUE + LOAD_SCALE 2 + MORE_WORK 0 + VERY_OVERLOADED 15 +@ENDIF &END MIXED_CDFT &PRINT &PROGRAM_RUN_INFO - &END + &END PROGRAM_RUN_INFO &END PRINT &END MIXED - @include subsys.inc +@include subsys.inc &END FORCE_EVAL &FORCE_EVAL METHOD QMMM - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @SET PROJECT_NAME ${NAME}-state-1 - @SET WFN_FILE ${WFN_FILE_1} - @include qmmm-common-params.inc - @include dft-common-params.inc - @include mm-common-params.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@SET PROJECT_NAME ${NAME}-state-1 +@SET WFN_FILE ${WFN_FILE_1} +@include qmmm-common-params.inc +@include dft-common-params.inc +@include mm-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QMMM - @SET BECKE_STR ${BECKE_STR_2} - @SET BECKE_TARGET ${BECKE_TARGET_2} - @SET PROJECT_NAME ${NAME}-state-2 - @SET WFN_FILE ${WFN_FILE_2} - @include qmmm-common-params.inc - @include dft-common-params.inc - @include mm-common-params.inc +@SET BECKE_STR ${BECKE_STR_2} +@SET BECKE_TARGET ${BECKE_TARGET_2} +@SET PROJECT_NAME ${NAME}-state-2 +@SET WFN_FILE ${WFN_FILE_2} +@include qmmm-common-params.inc +@include dft-common-params.inc +@include mm-common-params.inc &END FORCE_EVAL diff --git a/tests/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-3.inp b/tests/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-3.inp index 83e0b320bb..0dbdc873dc 100644 --- a/tests/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-3.inp +++ b/tests/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-3.inp @@ -7,7 +7,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH-water.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 5 @@ -17,40 +16,31 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 -1.885819092012 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE FALSE - @SET BECKE_ATOMIC_CHARGES FALSE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP FALSE - @SET BECKE_IN_MEMORY TRUE - @SET USE_DLB FALSE @SET COMPUTE_METRIC FALSE @SET WFN_OVERLAP_METHOD FALSE - @SET NGROUPS 2 - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE MD - PRINT_LEVEL MEDIUM &END GLOBAL &MOTION &MD ENSEMBLE NVT STEPS 2 - TIMESTEP 0.5 TEMPERATURE 300 + TIMESTEP 0.5 &THERMOSTAT TYPE CSVR &END THERMOSTAT @@ -60,50 +50,51 @@ &MULTIPLE_FORCE_EVALS FORCE_EVAL_ORDER 2 3 MULTIPLE_SUBSYS F -&END +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL METHOD MIXED &MIXED MIXING_TYPE MIXED_CDFT - NGROUPS ${NGROUPS} + NGROUPS ${NGROUPS} &MIXED_CDFT LAMBDA 1.0 COUPLING 1 PARALLEL_BUILD TRUE - @IF ( ${USE_DLB} == TRUE ) - ! Defaults to FALSE - DLB TRUE - LOAD_SCALE 2 - MORE_WORK 0 - VERY_OVERLOADED 15 - @ENDIF +@IF ( ${USE_DLB} == TRUE ) + ! Defaults to FALSE + DLB TRUE + LOAD_SCALE 2 + MORE_WORK 0 + VERY_OVERLOADED 15 +@ENDIF &END MIXED_CDFT &PRINT &PROGRAM_RUN_INFO - &END + &END PROGRAM_RUN_INFO &END PRINT &END MIXED - @include subsys.inc +@include subsys.inc &END FORCE_EVAL &FORCE_EVAL METHOD QMMM - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @SET PROJECT_NAME ${NAME}-state-1 - @SET WFN_FILE ${WFN_FILE_1} - @include qmmm-common-params.inc - @include dft-common-params.inc - @include mm-common-params.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@SET PROJECT_NAME ${NAME}-state-1 +@SET WFN_FILE ${WFN_FILE_1} +@include qmmm-common-params.inc +@include dft-common-params.inc +@include mm-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QMMM - @SET BECKE_STR ${BECKE_STR_2} - @SET BECKE_TARGET ${BECKE_TARGET_2} - @SET PROJECT_NAME ${NAME}-state-2 - @SET WFN_FILE ${WFN_FILE_2} - @include qmmm-common-params.inc - @include dft-common-params.inc - @include mm-common-params.inc +@SET BECKE_STR ${BECKE_STR_2} +@SET BECKE_TARGET ${BECKE_TARGET_2} +@SET PROJECT_NAME ${NAME}-state-2 +@SET WFN_FILE ${WFN_FILE_2} +@include qmmm-common-params.inc +@include dft-common-params.inc +@include mm-common-params.inc &END FORCE_EVAL diff --git a/tests/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-4.inp b/tests/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-4.inp index 94145a5725..9dc9df8cf4 100644 --- a/tests/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-4.inp +++ b/tests/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-4.inp @@ -7,7 +7,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH-water.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 5 @@ -17,40 +16,31 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 -1.885819092012 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE FALSE - @SET BECKE_ATOMIC_CHARGES FALSE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP FALSE - @SET BECKE_IN_MEMORY TRUE - @SET USE_DLB TRUE @SET COMPUTE_METRIC FALSE @SET WFN_OVERLAP_METHOD FALSE - @SET NGROUPS 1 - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE MD - PRINT_LEVEL MEDIUM &END GLOBAL &MOTION &MD ENSEMBLE NVT STEPS 2 - TIMESTEP 0.5 TEMPERATURE 300 + TIMESTEP 0.5 &THERMOSTAT TYPE CSVR &END THERMOSTAT @@ -60,49 +50,50 @@ &MULTIPLE_FORCE_EVALS FORCE_EVAL_ORDER 2 3 MULTIPLE_SUBSYS F -&END +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL METHOD MIXED &MIXED MIXING_TYPE MIXED_CDFT - NGROUPS ${NGROUPS} + NGROUPS ${NGROUPS} &MIXED_CDFT LAMBDA 1.0 COUPLING 1 - @IF ( ${USE_DLB} == TRUE ) - ! Defaults to FALSE - DLB TRUE - LOAD_SCALE 2 - MORE_WORK 0 - VERY_OVERLOADED 15 - @ENDIF +@IF ( ${USE_DLB} == TRUE ) + ! Defaults to FALSE + DLB TRUE + LOAD_SCALE 2 + MORE_WORK 0 + VERY_OVERLOADED 15 +@ENDIF &END MIXED_CDFT &PRINT &PROGRAM_RUN_INFO - &END + &END PROGRAM_RUN_INFO &END PRINT &END MIXED - @include subsys.inc +@include subsys.inc &END FORCE_EVAL &FORCE_EVAL METHOD QMMM - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @SET PROJECT_NAME ${NAME}-state-1 - @SET WFN_FILE ${WFN_FILE_1} - @include qmmm-common-params.inc - @include dft-common-params.inc - @include mm-common-params.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@SET PROJECT_NAME ${NAME}-state-1 +@SET WFN_FILE ${WFN_FILE_1} +@include qmmm-common-params.inc +@include dft-common-params.inc +@include mm-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QMMM - @SET BECKE_STR ${BECKE_STR_2} - @SET BECKE_TARGET ${BECKE_TARGET_2} - @SET PROJECT_NAME ${NAME}-state-2 - @SET WFN_FILE ${WFN_FILE_2} - @include qmmm-common-params.inc - @include dft-common-params.inc - @include mm-common-params.inc +@SET BECKE_STR ${BECKE_STR_2} +@SET BECKE_TARGET ${BECKE_TARGET_2} +@SET PROJECT_NAME ${NAME}-state-2 +@SET WFN_FILE ${WFN_FILE_2} +@include qmmm-common-params.inc +@include dft-common-params.inc +@include mm-common-params.inc &END FORCE_EVAL diff --git a/tests/QMMM/QS/regtest-cdft/HeH-water-noconstraint.inp b/tests/QMMM/QS/regtest-cdft/HeH-water-noconstraint.inp index 5c855ddcd4..0d0fe22e09 100644 --- a/tests/QMMM/QS/regtest-cdft/HeH-water-noconstraint.inp +++ b/tests/QMMM/QS/regtest-cdft/HeH-water-noconstraint.inp @@ -5,7 +5,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH-water.xyz - @SET BECKE_ACTIVE FALSE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 0 @@ -15,32 +14,25 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE FALSE - @SET BECKE_ATOMIC_CHARGES FALSE - @SET BECKE_CAVITY_CONFINE FALSE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP FALSE - @SET BECKE_IN_MEMORY FALSE - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD QMMM - @include subsys.inc - @include qmmm-common-params.inc - @include dft-common-params.inc - @include mm-common-params.inc +@include subsys.inc +@include qmmm-common-params.inc +@include dft-common-params.inc +@include mm-common-params.inc &END FORCE_EVAL diff --git a/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp b/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp index 36c8527ad3..fd44dabba5 100644 --- a/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp +++ b/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp @@ -1,3 +1,16 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT C11H24-qmmmgapw-gauss-0 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + OPTIMIZER BFGS + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -8,17 +21,17 @@ CUTOFF 50 &END MGRID &QS - METHOD GAPW - EPS_GVG 1.0E-6 - EPS_PGF_ORB 1.0E-6 - QUADRATURE GC_LOG - EPSFIT 1.E-4 - EPSISO 1.0E-12 - EPSRHO0 1.E-8 - LMAXN0 4 - LMAXN1 6 - ALPHA0_H 10 + ALPHA0_H 10 + EPSFIT 1.E-4 + EPSISO 1.0E-12 + EPSRHO0 1.E-8 + EPS_GVG 1.0E-6 + EPS_PGF_ORB 1.0E-6 EXTRAPOLATION USE_PREV_WF + LMAXN0 4 + LMAXN1 6 + METHOD GAPW + QUADRATURE GC_LOG &END QS &SCF SCF_GUESS atomic @@ -30,25 +43,25 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../sample_pot/butane.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/butane.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD &END POISSON &END MM &QMMM + ECOUPL GAUSS MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY &CELL ABC 10.0 10.0 10.0 &END CELL - ECOUPL GAUSS - NOCOMPATIBILITY &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -59,8 +72,8 @@ FIST_SCALE_FACTOR 0.0 LINK_TYPE IMOMM MM_INDEX 11 - QM_INDEX 14 QMMM_SCALE_FACTOR 0.0 + QM_INDEX 14 RADIUS 0.80 &END LINK &LINK @@ -68,8 +81,8 @@ FIST_SCALE_FACTOR 0.0 LINK_TYPE IMOMM MM_INDEX 26 - QM_INDEX 23 QMMM_SCALE_FACTOR 0.0 + QM_INDEX 23 RADIUS 0.80 &END LINK &MM_KIND CTL2 @@ -90,16 +103,16 @@ &QM_KIND H MM_INDEX 15 16 18 19 21 22 24 25 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # LINKS - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # LINKS + # + # &END QMMM &SUBSYS &CELL @@ -115,19 +128,8 @@ &END KIND &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../sample_pdb/C11H24.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/C11H24.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT C11H24-qmmmgapw-gauss-0 - PRINT_LEVEL MEDIUM - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - OPTIMIZER BFGS - &END GEO_OPT -&END MOTION diff --git a/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp b/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp index c29e4861b3..70c4ac22fa 100644 --- a/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp +++ b/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT C11H24-qmmmgapwall-gauss-0 + RUN_TYPE WFN_OPT +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -8,17 +14,17 @@ CUTOFF 50 &END MGRID &QS - METHOD GAPW - EPS_GVG 1.0E-6 - EPS_PGF_ORB 1.0E-6 - QUADRATURE GC_LOG - EPSFIT 1.E-4 - EPSISO 1.0E-12 - EPSRHO0 1.E-8 - LMAXN0 2 - LMAXN1 6 - ALPHA0_H 10 + ALPHA0_H 10 + EPSFIT 1.E-4 + EPSISO 1.0E-12 + EPSRHO0 1.E-8 + EPS_GVG 1.0E-6 + EPS_PGF_ORB 1.0E-6 EXTRAPOLATION USE_PREV_WF + LMAXN0 2 + LMAXN1 6 + METHOD GAPW + QUADRATURE GC_LOG &END QS &SCF SCF_GUESS atomic @@ -30,25 +36,25 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../sample_pot/butane.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/butane.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD &END POISSON &END MM &QMMM + ECOUPL GAUSS MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY &CELL ABC 10.0 10.0 10.0 &END CELL - ECOUPL GAUSS - NOCOMPATIBILITY &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -59,8 +65,8 @@ FIST_SCALE_FACTOR 0.0 LINK_TYPE IMOMM MM_INDEX 11 - QM_INDEX 14 QMMM_SCALE_FACTOR 0.0 + QM_INDEX 14 RADIUS 0.80 &END LINK &LINK @@ -68,8 +74,8 @@ FIST_SCALE_FACTOR 0.0 LINK_TYPE IMOMM MM_INDEX 26 - QM_INDEX 23 QMMM_SCALE_FACTOR 0.0 + QM_INDEX 23 RADIUS 0.80 &END LINK &MM_KIND CTL2 @@ -90,16 +96,16 @@ &QM_KIND H MM_INDEX 15 16 18 19 21 22 24 25 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # LINKS - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # LINKS + # + # &END QMMM &SUBSYS &CELL @@ -107,21 +113,16 @@ &END CELL &KIND H BASIS_SET DZVP-ALL-PADE - POTENTIAL ALL + POTENTIAL ALL &END KIND &KIND C - BASIS_SET TZVP-ALL-PADE + BASIS_SET TZVP-ALL-PADE POTENTIAL ALL &END KIND &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../sample_pdb/C11H24.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/C11H24.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT C11H24-qmmmgapwall-gauss-0 - PRINT_LEVEL MEDIUM - RUN_TYPE WFN_OPT -&END GLOBAL diff --git a/tests/QMMM/QS/regtest-gapw/H2O-qmmm-gapw-fdbg.inp b/tests/QMMM/QS/regtest-gapw/H2O-qmmm-gapw-fdbg.inp index bc5f66dc1c..245866a023 100644 --- a/tests/QMMM/QS/regtest-gapw/H2O-qmmm-gapw-fdbg.inp +++ b/tests/QMMM/QS/regtest-gapw/H2O-qmmm-gapw-fdbg.inp @@ -1,3 +1,12 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-gapw-fdbg + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG +&END DEBUG + &FORCE_EVAL METHOD QMMM &DFT @@ -8,21 +17,21 @@ CUTOFF 50 &END MGRID &QS - METHOD GAPW - EPS_GVG 1.0E-6 - EPS_PGF_ORB 1.0E-6 - QUADRATURE GC_LOG - EPSFIT 1.E-4 - EPSISO 1.0E-12 - EPSRHO0 1.E-8 - LMAXN0 4 - LMAXN1 6 - ALPHA0_H 10 + ALPHA0_H 10 + EPSFIT 1.E-4 + EPSISO 1.0E-12 + EPSRHO0 1.E-8 + EPS_GVG 1.0E-6 + EPS_PGF_ORB 1.0E-6 EXTRAPOLATION USE_PREV_WF + LMAXN0 4 + LMAXN1 6 + METHOD GAPW + QUADRATURE GC_LOG &END QS &SCF - SCF_GUESS atomic EPS_SCF 1.E-8 + SCF_GUESS atomic &END SCF &XC &XC_FUNCTIONAL pade @@ -51,41 +60,41 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 31 &END EWALD &END POISSON &END MM &QMMM + CENTER SETUP_ONLY + ECOUPL GAUSS MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY &CELL ABC 7.0 7.0 7.0 &END CELL - ECOUPL GAUSS - CENTER SETUP_ONLY - NOCOMPATIBILITY &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -103,49 +112,42 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.507990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.507990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &KIND H BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q1 LEBEDEV_GRID 50 + POTENTIAL GTH-PADE-q1 RADIAL_GRID 100 &END KIND &KIND O BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q6 LEBEDEV_GRID 50 + POTENTIAL GTH-PADE-q6 RADIAL_GRID 100 &END KIND &TOPOLOGY &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-gapw-fdbg - PRINT_LEVEL MEDIUM - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG -&END diff --git a/tests/QMMM/QS/regtest-gapw/H2O-qmmm-hfx.inp b/tests/QMMM/QS/regtest-gapw/H2O-qmmm-hfx.inp index ef212d71eb..d427768772 100644 --- a/tests/QMMM/QS/regtest-gapw/H2O-qmmm-hfx.inp +++ b/tests/QMMM/QS/regtest-gapw/H2O-qmmm-hfx.inp @@ -1,3 +1,18 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-qmmm-hfx + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 5 + TEMPERATURE 300. + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -8,49 +23,49 @@ CUTOFF 50 &END MGRID &QS - METHOD GAPW - EPS_GVG 1.0E-6 - EPS_PGF_ORB 1.0E-6 - EPS_FILTER_MATRIX 0.0e0 - QUADRATURE GC_LOG - EPSFIT 1.E-4 - EPSISO 1.0E-12 - EPSRHO0 1.E-8 - LMAXN0 4 - LMAXN1 6 - ALPHA0_H 10 + ALPHA0_H 10 + EPSFIT 1.E-4 + EPSISO 1.0E-12 + EPSRHO0 1.E-8 + EPS_FILTER_MATRIX 0.0e0 + EPS_GVG 1.0E-6 + EPS_PGF_ORB 1.0E-6 EXTRAPOLATION USE_PREV_WF + LMAXN0 4 + LMAXN1 6 + METHOD GAPW + QUADRATURE GC_LOG &END QS &SCF SCF_GUESS atomic &END SCF &XC -# These are the coefficients used for B3LYP using VWN5, this is recommended but -# doesn't match the default Gaussian definition - &XC_FUNCTIONAL - &LYP - SCALE_C 0.81 - &END - &BECKE88 - SCALE_X 0.72 - &END - &VWN - FUNCTIONAL_TYPE VWN5 - SCALE_C 0.19 - &END - &XALPHA - SCALE_X 0.08 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.20 + &MEMORY + MAX_MEMORY 5 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-10 - &END - &MEMORY - MAX_MEMORY 5 - &END - FRACTION 0.20 - &END + &END SCREENING + &END HF + # These are the coefficients used for B3LYP using VWN5, this is recommended but + # doesn't match the default Gaussian definition + &XC_FUNCTIONAL + &BECKE88 + SCALE_X 0.72 + &END BECKE88 + &LYP + SCALE_C 0.81 + &END LYP + &VWN + FUNCTIONAL_TYPE VWN5 + SCALE_C 0.19 + &END VWN + &XALPHA + SCALE_X 0.08 + &END XALPHA + &END XC_FUNCTIONAL &END XC &END DFT &MM @@ -75,41 +90,41 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .44 + EWALD_TYPE ewald GMAX 21 &END EWALD &END POISSON &END MM &QMMM + CENTER SETUP_ONLY + ECOUPL GAUSS MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL GAUSS - CENTER SETUP_ONLY - NOCOMPATIBILITY &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -127,55 +142,42 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.507990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.507990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &KIND H BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q1 LEBEDEV_GRID 50 + POTENTIAL GTH-PADE-q1 RADIAL_GRID 100 &END KIND &KIND O BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q6 LEBEDEV_GRID 50 + POTENTIAL GTH-PADE-q6 RADIAL_GRID 100 &END KIND &TOPOLOGY &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-qmmm-hfx - PRINT_LEVEL MEDIUM - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 5 - TIMESTEP 0.5 - TEMPERATURE 300. - &END -&END diff --git a/tests/QMMM/QS/regtest-image/Cu-H2-qmmm-image-1-gpw.inp b/tests/QMMM/QS/regtest-image/Cu-H2-qmmm-image-1-gpw.inp index 1460315089..0405736702 100644 --- a/tests/QMMM/QS/regtest-image/Cu-H2-qmmm-image-1-gpw.inp +++ b/tests/QMMM/QS/regtest-image/Cu-H2-qmmm-image-1-gpw.inp @@ -1,10 +1,24 @@ +&GLOBAL + PROJECT Cu-H2-qmmm-image-1.inp + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TEMPERATURE 85.0 + TIMESTEP 1.0 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT BASIS_SET_FILE_NAME ../GTH_BASIS_SETS POTENTIAL_FILE_NAME ../POTENTIAL &MGRID - COMMENSURATE + COMMENSURATE CUTOFF 300 &END MGRID &QS @@ -21,6 +35,11 @@ &END DFT &MM &FORCEFIELD + &BOND + ATOMS H H + K 0. + R0 0 + &END BOND &CHARGE ATOM Cu CHARGE 0 @@ -29,35 +48,30 @@ ATOM H CHARGE 0 &END CHARGE - &BOND - ATOMS H H - K 0. - R0 0 - &END BOND - &SPLINE - EPS_SPLINE 1.E-5 - EMAX_SPLINE 2 - &END - &NONBONDED + &NONBONDED &LENNARD-JONES - atoms Cu Cu + ATOMS Cu Cu EPSILON 0 - SIGMA 0 RCUT 8.4 + SIGMA 0 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0 - SIGMA 0 RCUT 8.4 + SIGMA 0 &END LENNARD-JONES &LENNARD-JONES - atoms Cu H + ATOMS Cu H EPSILON 119.8 - SIGMA 3.405 RCUT 8.4 + SIGMA 3.405 &END LENNARD-JONES &END NONBONDED + &SPLINE + EMAX_SPLINE 2 + EPS_SPLINE 1.E-5 + &END SPLINE &END FORCEFIELD &POISSON &EWALD @@ -65,82 +79,65 @@ &END EWALD &END POISSON &END MM + &QMMM + NOCOMPATIBILITY + &CELL + ABC 7.206 7.206 10.00 + &END CELL + &IMAGE_CHARGE + IMAGE_MATRIX_METHOD GPW + MM_ATOM_LIST 23 30 + &END IMAGE_CHARGE + &QM_KIND H + MM_INDEX 33 34 + &END QM_KIND + &END QMMM &SUBSYS &CELL ABC 7.206 7.206 10.00 &END CELL &COORD - 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Cu 5.4045000000000005 0.0000000000000000 1.8015000000000001 - Cu 1.8015000000000001 3.6030000000000002 1.8015000000000001 - Cu 5.4045000000000005 3.6030000000000002 1.8015000000000001 - Cu 1.8015000000000001 0.0000000000000000 5.4045000000000005 - Cu 5.4045000000000005 0.0000000000000000 5.4045000000000005 - Cu 1.8015000000000001 3.6030000000000002 5.4045000000000005 - Cu 5.4045000000000005 3.6030000000000002 5.4045000000000005 - Cu 0.0000000000000000 1.8015000000000001 1.8015000000000001 - Cu 3.6030000000000002 1.8015000000000001 1.8015000000000001 - Cu 0.0000000000000000 5.4045000000000005 1.8015000000000001 - Cu 3.6030000000000002 5.4045000000000005 1.8015000000000001 - Cu 0.0000000000000000 1.8015000000000001 5.4045000000000005 - Cu 3.6030000000000002 1.8015000000000001 5.4045000000000005 - Cu 0.0000000000000000 5.4045000000000005 5.4045000000000005 - Cu 3.6030000000000002 5.4045000000000005 5.4045000000000005 - H 2.0 2.5 8.0 - H 3.0 2.5 8.0 + Cu 0.0000000000000000 0.0000000000000000 0.0000000000000000 + Cu 3.6030000000000002 0.0000000000000000 0.0000000000000000 + Cu 0.0000000000000000 3.6030000000000002 0.0000000000000000 + Cu 3.6030000000000002 3.6030000000000002 0.0000000000000000 + Cu 0.0000000000000000 0.0000000000000000 3.6030000000000002 + Cu 3.6030000000000002 0.0000000000000000 3.6030000000000002 + Cu 0.0000000000000000 3.6030000000000002 3.6030000000000002 + Cu 3.6030000000000002 3.6030000000000002 3.6030000000000002 + Cu 1.8015000000000001 1.8015000000000001 0.0000000000000000 + Cu 5.4045000000000005 1.8015000000000001 0.0000000000000000 + Cu 1.8015000000000001 5.4045000000000005 0.0000000000000000 + Cu 5.4045000000000005 5.4045000000000005 0.0000000000000000 + Cu 1.8015000000000001 1.8015000000000001 3.6030000000000002 + Cu 5.4045000000000005 1.8015000000000001 3.6030000000000002 + Cu 1.8015000000000001 5.4045000000000005 3.6030000000000002 + Cu 5.4045000000000005 5.4045000000000005 3.6030000000000002 + Cu 1.8015000000000001 0.0000000000000000 1.8015000000000001 + Cu 5.4045000000000005 0.0000000000000000 1.8015000000000001 + Cu 1.8015000000000001 3.6030000000000002 1.8015000000000001 + Cu 5.4045000000000005 3.6030000000000002 1.8015000000000001 + Cu 1.8015000000000001 0.0000000000000000 5.4045000000000005 + Cu 5.4045000000000005 0.0000000000000000 5.4045000000000005 + Cu 1.8015000000000001 3.6030000000000002 5.4045000000000005 + Cu 5.4045000000000005 3.6030000000000002 5.4045000000000005 + Cu 0.0000000000000000 1.8015000000000001 1.8015000000000001 + Cu 3.6030000000000002 1.8015000000000001 1.8015000000000001 + Cu 0.0000000000000000 5.4045000000000005 1.8015000000000001 + Cu 3.6030000000000002 5.4045000000000005 1.8015000000000001 + Cu 0.0000000000000000 1.8015000000000001 5.4045000000000005 + Cu 3.6030000000000002 1.8015000000000001 5.4045000000000005 + Cu 0.0000000000000000 5.4045000000000005 5.4045000000000005 + Cu 3.6030000000000002 5.4045000000000005 5.4045000000000005 + H 2.0 2.5 8.0 + H 3.0 2.5 8.0 &END COORD - &KIND H BASIS_SET DZVP-GTH POTENTIAL GTH-PADE-q1 &END KIND - &TOPOLOGY CONNECTIVITY OFF &END TOPOLOGY &END SUBSYS - - &QMMM - &CELL - ABC 7.206 7.206 10.00 - &END CELL - NOCOMPATIBILITY - &QM_KIND H - MM_INDEX 33 34 - &END QM_KIND - &IMAGE_CHARGE - IMAGE_MATRIX_METHOD GPW - MM_ATOM_LIST 23 30 - &END IMAGE_CHARGE - &END QMMM &END FORCE_EVAL - -&GLOBAL - PROJECT Cu-H2-qmmm-image-1.inp - RUN_TYPE md -&END GLOBAL - -&MOTION - &MD - ENSEMBLE NVE - STEPS 1 - TIMESTEP 1.0 - TEMPERATURE 85.0 - &END MD -&END MOTION diff --git a/tests/QMMM/QS/regtest-image/Cu-H2-qmmm-image-1.inp b/tests/QMMM/QS/regtest-image/Cu-H2-qmmm-image-1.inp index 4c5ae92cad..a53dc2a5c7 100644 --- a/tests/QMMM/QS/regtest-image/Cu-H2-qmmm-image-1.inp +++ b/tests/QMMM/QS/regtest-image/Cu-H2-qmmm-image-1.inp @@ -1,10 +1,24 @@ +&GLOBAL + PROJECT Cu-H2-qmmm-image-1.inp + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TEMPERATURE 85.0 + TIMESTEP 1.0 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT BASIS_SET_FILE_NAME ../GTH_BASIS_SETS POTENTIAL_FILE_NAME ../POTENTIAL &MGRID - COMMENSURATE + COMMENSURATE CUTOFF 300 &END MGRID &QS @@ -21,6 +35,11 @@ &END DFT &MM &FORCEFIELD + &BOND + ATOMS H H + K 0. + R0 0 + &END BOND &CHARGE ATOM Cu CHARGE 0 @@ -29,35 +48,30 @@ ATOM H CHARGE 0 &END CHARGE - &BOND - ATOMS H H - K 0. - R0 0 - &END BOND - &SPLINE - EPS_SPLINE 1.E-5 - EMAX_SPLINE 2 - &END - &NONBONDED + &NONBONDED &LENNARD-JONES - atoms Cu Cu + ATOMS Cu Cu EPSILON 0 - SIGMA 0 RCUT 8.4 + SIGMA 0 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0 - SIGMA 0 RCUT 8.4 + SIGMA 0 &END LENNARD-JONES &LENNARD-JONES - atoms Cu H + ATOMS Cu H EPSILON 119.8 - SIGMA 3.405 RCUT 8.4 + SIGMA 3.405 &END LENNARD-JONES &END NONBONDED + &SPLINE + EMAX_SPLINE 2 + EPS_SPLINE 1.E-5 + &END SPLINE &END FORCEFIELD &POISSON &EWALD @@ -65,81 +79,64 @@ &END EWALD &END POISSON &END MM + &QMMM + NOCOMPATIBILITY + &CELL + ABC 7.206 7.206 10.00 + &END CELL + &IMAGE_CHARGE + MM_ATOM_LIST 23 30 + &END IMAGE_CHARGE + &QM_KIND H + MM_INDEX 33 34 + &END QM_KIND + &END QMMM &SUBSYS &CELL ABC 7.206 7.206 10.00 &END CELL &COORD - 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&KIND H BASIS_SET DZVP-GTH POTENTIAL GTH-PADE-q1 &END KIND - &TOPOLOGY CONNECTIVITY OFF &END TOPOLOGY &END SUBSYS - - &QMMM - &CELL - ABC 7.206 7.206 10.00 - &END CELL - NOCOMPATIBILITY - &QM_KIND H - MM_INDEX 33 34 - &END QM_KIND - &IMAGE_CHARGE - MM_ATOM_LIST 23 30 - &END IMAGE_CHARGE - &END QMMM &END FORCE_EVAL - -&GLOBAL - PROJECT Cu-H2-qmmm-image-1.inp - RUN_TYPE md -&END GLOBAL - -&MOTION - &MD - ENSEMBLE NVE - STEPS 1 - TIMESTEP 1.0 - TEMPERATURE 85.0 - &END MD -&END MOTION diff --git a/tests/QMMM/QS/regtest-image/Cu-H2-qmmm-image-2.inp b/tests/QMMM/QS/regtest-image/Cu-H2-qmmm-image-2.inp index 7057c42b55..0d058fc9fd 100644 --- a/tests/QMMM/QS/regtest-image/Cu-H2-qmmm-image-2.inp +++ b/tests/QMMM/QS/regtest-image/Cu-H2-qmmm-image-2.inp @@ -1,10 +1,24 @@ +&GLOBAL + PROJECT Cu-H2-qmmm-image-2.inp + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TEMPERATURE 85.0 + TIMESTEP 1.0 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT BASIS_SET_FILE_NAME ../GTH_BASIS_SETS POTENTIAL_FILE_NAME ../POTENTIAL &MGRID - COMMENSURATE + COMMENSURATE CUTOFF 300 &END MGRID &QS @@ -21,6 +35,11 @@ &END DFT &MM &FORCEFIELD + &BOND + ATOMS H H + K 0. + R0 0 + &END BOND &CHARGE ATOM Cu CHARGE 0 @@ -29,35 +48,30 @@ ATOM H CHARGE 0 &END CHARGE - &BOND - ATOMS H H - K 0. - R0 0 - &END BOND - &SPLINE - EPS_SPLINE 1.E-5 - EMAX_SPLINE 2 - &END - &NONBONDED + &NONBONDED &LENNARD-JONES - atoms Cu Cu + ATOMS Cu Cu EPSILON 0 - SIGMA 0 RCUT 8.4 + SIGMA 0 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0 - SIGMA 0 RCUT 8.4 + SIGMA 0 &END LENNARD-JONES &LENNARD-JONES - atoms Cu H + ATOMS Cu H EPSILON 119.8 - SIGMA 3.405 RCUT 8.4 + SIGMA 3.405 &END LENNARD-JONES &END NONBONDED + &SPLINE + EMAX_SPLINE 2 + EPS_SPLINE 1.E-5 + &END SPLINE &END FORCEFIELD &POISSON &EWALD @@ -65,82 +79,65 @@ &END EWALD &END POISSON &END MM + &QMMM + NOCOMPATIBILITY + &CELL + ABC 7.206 7.206 10.00 + &END CELL + &IMAGE_CHARGE + EXT_POTENTIAL 4.0 + MM_ATOM_LIST 23 30 + &END IMAGE_CHARGE + &QM_KIND H + MM_INDEX 33 34 + &END QM_KIND + &END QMMM &SUBSYS &CELL ABC 7.206 7.206 10.00 &END CELL &COORD - 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&KIND H BASIS_SET DZVP-GTH POTENTIAL GTH-PADE-q1 &END KIND - &TOPOLOGY CONNECTIVITY OFF &END TOPOLOGY &END SUBSYS - - &QMMM - &CELL - ABC 7.206 7.206 10.00 - &END CELL - NOCOMPATIBILITY - &QM_KIND H - MM_INDEX 33 34 - &END QM_KIND - &IMAGE_CHARGE - MM_ATOM_LIST 23 30 - EXT_POTENTIAL 4.0 - &END IMAGE_CHARGE - &END QMMM &END FORCE_EVAL - -&GLOBAL - PROJECT Cu-H2-qmmm-image-2.inp - RUN_TYPE md -&END GLOBAL - -&MOTION - &MD - ENSEMBLE NVE - STEPS 1 - TIMESTEP 1.0 - TEMPERATURE 85.0 - &END MD -&END MOTION diff --git a/tests/QMMM/QS/regtest-image/Cu-H2-qmmm-image-3.inp b/tests/QMMM/QS/regtest-image/Cu-H2-qmmm-image-3.inp index 784b7f764b..af226a623f 100644 --- a/tests/QMMM/QS/regtest-image/Cu-H2-qmmm-image-3.inp +++ b/tests/QMMM/QS/regtest-image/Cu-H2-qmmm-image-3.inp @@ -1,10 +1,24 @@ +&GLOBAL + PROJECT Cu-H2-qmmm-image-3 + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TEMPERATURE 85.0 + TIMESTEP 1.0 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT BASIS_SET_FILE_NAME ../GTH_BASIS_SETS POTENTIAL_FILE_NAME ../POTENTIAL &MGRID - COMMENSURATE + COMMENSURATE CUTOFF 300 &END MGRID &QS @@ -21,6 +35,11 @@ &END DFT &MM &FORCEFIELD + &BOND + ATOMS H H + K 0. + R0 0 + &END BOND &CHARGE ATOM Cu CHARGE 0 @@ -29,35 +48,30 @@ ATOM H CHARGE 0 &END CHARGE - &BOND - ATOMS H H - K 0. - R0 0 - &END BOND - &SPLINE - EPS_SPLINE 1.E-5 - EMAX_SPLINE 2 - &END - &NONBONDED + &NONBONDED &LENNARD-JONES - atoms Cu Cu + ATOMS Cu Cu EPSILON 0 - SIGMA 0 RCUT 8.4 + SIGMA 0 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0 - SIGMA 0 RCUT 8.4 + SIGMA 0 &END LENNARD-JONES &LENNARD-JONES - atoms Cu H + ATOMS Cu H EPSILON 119.8 - SIGMA 3.405 RCUT 8.4 + SIGMA 3.405 &END LENNARD-JONES &END NONBONDED + &SPLINE + EMAX_SPLINE 2 + EPS_SPLINE 1.E-5 + &END SPLINE &END FORCEFIELD &POISSON &EWALD @@ -65,86 +79,69 @@ &END EWALD &END POISSON &END MM + &QMMM + NOCOMPATIBILITY + &CELL + ABC 7.206 7.206 10.00 + &END CELL + &IMAGE_CHARGE + DETERM_COEFF ITERATIVE + MM_ATOM_LIST 23 30 + &END IMAGE_CHARGE + &PRINT + &IMAGE_CHARGE_INFO + &END IMAGE_CHARGE_INFO + &END PRINT + &QM_KIND H + MM_INDEX 33 34 + &END QM_KIND + &END QMMM &SUBSYS &CELL ABC 7.206 7.206 10.00 &END CELL &COORD - 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&KIND H BASIS_SET DZVP-GTH POTENTIAL GTH-PADE-q1 &END KIND - &TOPOLOGY CONNECTIVITY OFF &END TOPOLOGY &END SUBSYS - - &QMMM - &CELL - ABC 7.206 7.206 10.00 - &END CELL - NOCOMPATIBILITY - &QM_KIND H - MM_INDEX 33 34 - &END QM_KIND - &IMAGE_CHARGE - MM_ATOM_LIST 23 30 - DETERM_COEFF ITERATIVE - &END IMAGE_CHARGE - &PRINT - &IMAGE_CHARGE_INFO - &END - &END - &END QMMM &END FORCE_EVAL - -&GLOBAL - PROJECT Cu-H2-qmmm-image-3 - RUN_TYPE md -&END GLOBAL - -&MOTION - &MD - ENSEMBLE NVE - STEPS 1 - TIMESTEP 1.0 - TEMPERATURE 85.0 - &END MD -&END MOTION diff --git a/tests/QMMM/QS/regtest-image/Cu-H2-qmmm-image-4.inp b/tests/QMMM/QS/regtest-image/Cu-H2-qmmm-image-4.inp index 6c38057c1d..d84442277f 100644 --- a/tests/QMMM/QS/regtest-image/Cu-H2-qmmm-image-4.inp +++ b/tests/QMMM/QS/regtest-image/Cu-H2-qmmm-image-4.inp @@ -1,3 +1,23 @@ +&GLOBAL + PROJECT Cu-H2-qmmm-image-4.inp + RUN_TYPE md +&END GLOBAL + +&MOTION + &CONSTRAINT + &FIXED_ATOMS + COMPONENTS_TO_FIX XYZ + LIST 23 30 + &END FIXED_ATOMS + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 1 + TEMPERATURE 85.0 + TIMESTEP 1.0 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -21,6 +41,11 @@ &END DFT &MM &FORCEFIELD + &BOND + ATOMS H H + K 0. + R0 0 + &END BOND &CHARGE ATOM Cu CHARGE 0 @@ -29,35 +54,30 @@ ATOM H CHARGE 0 &END CHARGE - 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&KIND H BASIS_SET DZVP-GTH POTENTIAL GTH-PADE-q1 &END KIND - &TOPOLOGY CONNECTIVITY OFF &END TOPOLOGY &END SUBSYS - - &QMMM - CENTER NEVER - &CELL - ABC 7.206 7.206 10.00 - &END CELL - NOCOMPATIBILITY - &QM_KIND H - MM_INDEX 33 34 - &END QM_KIND - &IMAGE_CHARGE - MM_ATOM_LIST 23 30 - &END IMAGE_CHARGE - &END QMMM &END FORCE_EVAL - -&GLOBAL - PROJECT Cu-H2-qmmm-image-4.inp - RUN_TYPE md -&END GLOBAL - -&MOTION - &CONSTRAINT - &FIXED_ATOMS - COMPONENTS_TO_FIX XYZ - LIST 23 30 - &END FIXED_ATOMS - &END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 1 - TIMESTEP 1.0 - TEMPERATURE 85.0 - &END MD -&END MOTION diff --git a/tests/QMMM/QS/regtest-lrigpw/C11H24-qmmm-gauss-0-lrigpw.inp b/tests/QMMM/QS/regtest-lrigpw/C11H24-qmmm-gauss-0-lrigpw.inp index 72f27f751b..907c81bb8a 100644 --- a/tests/QMMM/QS/regtest-lrigpw/C11H24-qmmm-gauss-0-lrigpw.inp +++ b/tests/QMMM/QS/regtest-lrigpw/C11H24-qmmm-gauss-0-lrigpw.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT C11H24-qmmm-gauss-0-lrigpw + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -11,9 +17,9 @@ &QS METHOD LRIGPW &LRIGPW - LRI_OVERLAP_MATRIX INVERSE - SHG_LRI_INTEGRALS - &END + LRI_OVERLAP_MATRIX INVERSE + SHG_LRI_INTEGRALS + &END LRIGPW &END QS &SCF SCF_GUESS atomic @@ -25,25 +31,25 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../sample_pot/butane.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/butane.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 24 O_SPLINE 6 &END EWALD &END POISSON &END MM &QMMM + ECOUPL GAUSS MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL + NOCOMPATIBILITY &CELL ABC 10.0 10.0 10.0 &END CELL - ECOUPL GAUSS - NOCOMPATIBILITY &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -54,8 +60,8 @@ FIST_SCALE_FACTOR 0.0 LINK_TYPE IMOMM MM_INDEX 11 - QM_INDEX 14 QMMM_SCALE_FACTOR 0.0 + QM_INDEX 14 RADIUS 0.80 &END LINK &LINK @@ -63,8 +69,8 @@ FIST_SCALE_FACTOR 0.0 LINK_TYPE IMOMM MM_INDEX 26 - QM_INDEX 23 QMMM_SCALE_FACTOR 0.0 + QM_INDEX 23 RADIUS 0.80 &END LINK &MM_KIND CTL2 @@ -85,16 +91,16 @@ &QM_KIND H MM_INDEX 15 16 18 19 21 22 24 25 &END QM_KIND - # - # QM_KINDS - # - # - # MM_KINDS - # - # - # LINKS - # - # + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # LINKS + # + # &END QMMM &SUBSYS &CELL @@ -102,23 +108,18 @@ &END CELL &KIND H BASIS_SET SZV-MOLOPT-GTH - POTENTIAL GTH-PADE-q1 BASIS_SET LRI_AUX LRI_SZV-GTH + POTENTIAL GTH-PADE-q1 &END KIND &KIND C BASIS_SET SZV-MOLOPT-GTH - POTENTIAL GTH-PADE-q4 BASIS_SET LRI_AUX LRI_SZV-GTH + POTENTIAL GTH-PADE-q4 &END KIND &TOPOLOGY CHARGE_BETA - COORD_FILE_NAME ../sample_pdb/C11H24.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/C11H24.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT C11H24-qmmm-gauss-0-lrigpw - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/QMMM/QS/regtest-shell-pol/input_rigid.inp b/tests/QMMM/QS/regtest-shell-pol/input_rigid.inp index 3176c41f6b..3321b7721c 100644 --- a/tests/QMMM/QS/regtest-shell-pol/input_rigid.inp +++ b/tests/QMMM/QS/regtest-shell-pol/input_rigid.inp @@ -1,3 +1,10 @@ +&GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT KCl + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -24,88 +31,88 @@ &MM &FORCEFIELD &CHARGE - ATOM Cl - CHARGE -1.0 + ATOM Cl + CHARGE -1.0 &END CHARGE &CHARGE - ATOM K - CHARGE 1.0 + ATOM K + CHARGE 1.0 &END CHARGE &CHARGE - ATOM KZ - CHARGE 0.0 + ATOM KZ + CHARGE 0.0 &END CHARGE &CHARGE - ATOM ClZ - CHARGE 0.0 + ATOM ClZ + CHARGE 0.0 &END CHARGE &NONBONDED &WILLIAMS - atoms K Cl - A [eV] 4117.9 - B [angstrom^-1] 3.2808 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.0 - &END WILLIAMS - &WILLIAMS - atoms K ClZ A [eV] 4117.9 + ATOMS K Cl B [angstrom^-1] 3.2808 C [eV*angstrom^6] 0.0 RCUT [angstrom] 5.0 &END WILLIAMS &WILLIAMS - atoms KZ Cl - A [eV] 4117.9 - B [angstrom^-1] 3.2808 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.0 - &END WILLIAMS - &WILLIAMS - atoms KZ ClZ A [eV] 4117.9 + ATOMS K ClZ + B [angstrom^-1] 3.2808 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.0 + &END WILLIAMS + &WILLIAMS + A [eV] 4117.9 + ATOMS KZ Cl + B [angstrom^-1] 3.2808 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.0 + &END WILLIAMS + &WILLIAMS + A [eV] 4117.9 + ATOMS KZ ClZ B [angstrom^-1] 3.2808 C [eV*angstrom^6] 0.0 RCUT [angstrom] 5.0 &END WILLIAMS &WILLIAMS - atoms Cl Cl A [eV] 1227.2 + ATOMS Cl Cl B [angstrom^-1] 3.1114 C [eV*angstrom^6] 124.0 RCUT [angstrom] 10.0 &END WILLIAMS &WILLIAMS - atoms Cl ClZ A [eV] 1227.2 + ATOMS Cl ClZ B [angstrom^-1] 3.1114 C [eV*angstrom^6] 124.0 RCUT [angstrom] 10.0 &END WILLIAMS &WILLIAMS - atoms ClZ ClZ A [eV] 1227.2 + ATOMS ClZ ClZ B [angstrom^-1] 3.1114 C [eV*angstrom^6] 124.0 RCUT [angstrom] 10.0 &END WILLIAMS &WILLIAMS - atoms K K A [eV] 3796.9 + ATOMS K K B [angstrom^-1] 3.84172 C [eV*angstrom^6] 124.0 RCUT [angstrom] 10.0 &END WILLIAMS &WILLIAMS - atoms K KZ A [eV] 3796.9 + ATOMS K KZ B [angstrom^-1] 3.84172 C [eV*angstrom^6] 124.0 RCUT [angstrom] 10.0 &END WILLIAMS &WILLIAMS - atoms KZ KZ A [eV] 3796.9 + ATOMS KZ KZ B [angstrom^-1] 3.84172 C [eV*angstrom^6] 124.0 RCUT [angstrom] 10.0 @@ -115,74 +122,68 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 - GMAX 40 + EWALD_TYPE spme + GMAX 40 &END EWALD &END POISSON &PRINT &EWALD_INFO - &END - &END + &END EWALD_INFO + &END PRINT &END MM &QMMM + CENTER NEVER + CENTER_TYPE PBC_AWARE_MAX_MINUS_MIN + ECOUPL GAUSS + NOCOMPATIBILITY + USE_GEEP_LIB 6 &CELL ABC 6.0 6.0 6.0 PERIODIC XYZ &END CELL - &PERIODIC - &END - CENTER_TYPE PBC_AWARE_MAX_MINUS_MIN - CENTER NEVER - ECOUPL GAUSS - NOCOMPATIBILITY - USE_GEEP_LIB 6 &MM_KIND K RADIUS 1.52 &END MM_KIND &MM_KIND Cl RADIUS 1.67 &END MM_KIND + &PERIODIC + &END PERIODIC &QM_KIND K - MM_INDEX 5 6 7 8 + MM_INDEX 5 6 7 8 &END QM_KIND &QM_KIND Cl MM_INDEX 1 2 3 4 &END QM_KIND &END QMMM - &SUBSYS - &CELL - ABC 1.2430769273802913E+01 1.2430769273802913E+01 1.2430769273802913E+01 - &END CELL - &TOPOLOGY - COORD_FILE_NAME KCl_64.xyz - COORD_FILE_FORMAT XYZ - &END + &SUBSYS + &CELL + ABC 1.2430769273802913E+01 1.2430769273802913E+01 1.2430769273802913E+01 + &END CELL &KIND K - ELEMENT K BASIS_SET DZVP-MOLOPT-SR-GTH + ELEMENT K POTENTIAL GTH-PBE-q9 &END KIND &KIND Cl - ELEMENT Cl BASIS_SET DZVP-MOLOPT-GTH + ELEMENT Cl POTENTIAL GTH-PBE-q7 - &END + &END KIND &KIND KZ - ELEMENT K BASIS_SET DZVP-MOLOPT-SR-GTH + ELEMENT K POTENTIAL GTH-PBE-q9 &END KIND &KIND ClZ - ELEMENT Cl BASIS_SET DZVP-MOLOPT-GTH + ELEMENT Cl POTENTIAL GTH-PBE-q7 - &END + &END KIND + &TOPOLOGY + COORD_FILE_FORMAT XYZ + COORD_FILE_NAME KCl_64.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - FLUSH_SHOULD_FLUSH - PRINT_LEVEL MEDIUM - PROJECT KCl - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/QMMM/QS/regtest-shell-pol/input_shell.inp b/tests/QMMM/QS/regtest-shell-pol/input_shell.inp index b70a666038..1225a37244 100644 --- a/tests/QMMM/QS/regtest-shell-pol/input_shell.inp +++ b/tests/QMMM/QS/regtest-shell-pol/input_shell.inp @@ -1,3 +1,10 @@ +&GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT KCl + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -23,168 +30,162 @@ &END DFT &MM &FORCEFIELD - &SHELL Cl - CORE_CHARGE 1.485 - SHELL_CHARGE -2.485 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 29.38 - &END SHELL &CHARGE - ATOM K - CHARGE 1.0 + ATOM K + CHARGE 1.0 &END CHARGE &CHARGE - ATOM KZ - CHARGE 0.0 + ATOM KZ + CHARGE 0.0 &END CHARGE &CHARGE - ATOM ClZ - CHARGE 0.0 + ATOM ClZ + CHARGE 0.0 &END CHARGE &NONBONDED &WILLIAMS - atoms K Cl - A [eV] 4117.9 - B [angstrom^-1] 3.2808 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.0 - &END WILLIAMS - &WILLIAMS - atoms K ClZ A [eV] 4117.9 + ATOMS K Cl B [angstrom^-1] 3.2808 C [eV*angstrom^6] 0.0 RCUT [angstrom] 5.0 &END WILLIAMS &WILLIAMS - atoms KZ Cl - A [eV] 4117.9 - B [angstrom^-1] 3.2808 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 5.0 - &END WILLIAMS - &WILLIAMS - atoms KZ ClZ A [eV] 4117.9 + ATOMS K ClZ + B [angstrom^-1] 3.2808 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.0 + &END WILLIAMS + &WILLIAMS + A [eV] 4117.9 + ATOMS KZ Cl + B [angstrom^-1] 3.2808 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 5.0 + &END WILLIAMS + &WILLIAMS + A [eV] 4117.9 + ATOMS KZ ClZ B [angstrom^-1] 3.2808 C [eV*angstrom^6] 0.0 RCUT [angstrom] 5.0 &END WILLIAMS &WILLIAMS - atoms Cl Cl A [eV] 1227.2 + ATOMS Cl Cl B [angstrom^-1] 3.1114 C [eV*angstrom^6] 124.0 RCUT [angstrom] 10.0 &END WILLIAMS &WILLIAMS - atoms Cl ClZ A [eV] 1227.2 + ATOMS Cl ClZ B [angstrom^-1] 3.1114 C [eV*angstrom^6] 124.0 RCUT [angstrom] 10.0 &END WILLIAMS &WILLIAMS - atoms ClZ ClZ A [eV] 1227.2 + ATOMS ClZ ClZ B [angstrom^-1] 3.1114 C [eV*angstrom^6] 124.0 RCUT [angstrom] 10.0 &END WILLIAMS &WILLIAMS - atoms K K A [eV] 3796.9 + ATOMS K K B [angstrom^-1] 3.84172 C [eV*angstrom^6] 124.0 RCUT [angstrom] 10.0 &END WILLIAMS &WILLIAMS - atoms K KZ A [eV] 3796.9 + ATOMS K KZ B [angstrom^-1] 3.84172 C [eV*angstrom^6] 124.0 RCUT [angstrom] 10.0 &END WILLIAMS &WILLIAMS - atoms KZ KZ A [eV] 3796.9 + ATOMS KZ KZ B [angstrom^-1] 3.84172 C [eV*angstrom^6] 124.0 RCUT [angstrom] 10.0 &END WILLIAMS &END NONBONDED + &SHELL Cl + CORE_CHARGE 1.485 + MASS_FRACTION 0.1 + SHELL_CHARGE -2.485 + SPRING [eV*angstrom^-2] 29.38 + &END SHELL #IGNORE_MISSING_CRITICAL_PARAMS T &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 - GMAX 40 + EWALD_TYPE spme + GMAX 40 &END EWALD &END POISSON &PRINT &EWALD_INFO - &END - &END + &END EWALD_INFO + &END PRINT &END MM &QMMM + CENTER NEVER + CENTER_TYPE PBC_AWARE_MAX_MINUS_MIN + ECOUPL GAUSS + NOCOMPATIBILITY + USE_GEEP_LIB 6 &CELL ABC 6.0 6.0 6.0 PERIODIC XYZ &END CELL - &PERIODIC - &END - CENTER_TYPE PBC_AWARE_MAX_MINUS_MIN - CENTER NEVER - ECOUPL GAUSS - NOCOMPATIBILITY - USE_GEEP_LIB 6 &MM_KIND K RADIUS 1.52 &END MM_KIND &MM_KIND Cl RADIUS 1.67 &END MM_KIND + &PERIODIC + &END PERIODIC &QM_KIND K - MM_INDEX 5 6 7 8 + MM_INDEX 5 6 7 8 &END QM_KIND &QM_KIND Cl MM_INDEX 1 2 3 4 &END QM_KIND &END QMMM - &SUBSYS - &CELL - ABC 1.2430769273802913E+01 1.2430769273802913E+01 1.2430769273802913E+01 - &END CELL - &TOPOLOGY - COORD_FILE_NAME KCl_64.xyz - COORD_FILE_FORMAT XYZ - &END + &SUBSYS + &CELL + ABC 1.2430769273802913E+01 1.2430769273802913E+01 1.2430769273802913E+01 + &END CELL &KIND K - ELEMENT K BASIS_SET DZVP-MOLOPT-SR-GTH + ELEMENT K POTENTIAL GTH-PBE-q9 &END KIND &KIND Cl - ELEMENT Cl BASIS_SET DZVP-MOLOPT-GTH + ELEMENT Cl POTENTIAL GTH-PBE-q7 - &END + &END KIND &KIND KZ - ELEMENT K BASIS_SET DZVP-MOLOPT-SR-GTH + ELEMENT K POTENTIAL GTH-PBE-q9 &END KIND &KIND ClZ - ELEMENT Cl BASIS_SET DZVP-MOLOPT-GTH + ELEMENT Cl POTENTIAL GTH-PBE-q7 - &END + &END KIND + &TOPOLOGY + COORD_FILE_FORMAT XYZ + COORD_FILE_NAME KCl_64.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - FLUSH_SHOULD_FLUSH - PRINT_LEVEL MEDIUM - PROJECT KCl - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/QMMM/SE/regtest-force-mixing/Lysozyme_small_NVT.inp b/tests/QMMM/SE/regtest-force-mixing/Lysozyme_small_NVT.inp index 2772ad854a..55f98dcc35 100644 --- a/tests/QMMM/SE/regtest-force-mixing/Lysozyme_small_NVT.inp +++ b/tests/QMMM/SE/regtest-force-mixing/Lysozyme_small_NVT.inp @@ -4,14 +4,11 @@ # @SET QS_METHOD DFT # USER set the DFT functional, e.g. BLYP or PBE @SET DFT_FUNCTIONAL BLYP - &FORCE_EVAL METHOD QMMM - &DFT WFN_RESTART_FILE_NAME wfn.restart CHARGE 0 - @IF ${QS_METHOD} == SE &QS METHOD AM1 @@ -19,8 +16,8 @@ &END SE &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 + SCF_GUESS ATOMIC &MIXING ALPHA 0.1 &END MIXING @@ -30,7 +27,6 @@ &END PRINT &END SCF @ENDIF - @IF ${QS_METHOD} == DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL @@ -44,29 +40,29 @@ PERIODIC XYZ POISSON_SOLVER PERIODIC &EWALD - EWALD_TYPE EWALD - EWALD_ACCURACY 1.E-6 ALPHA 0.35 - GMAX 53 61 67 + EWALD_ACCURACY 1.E-6 + EWALD_TYPE EWALD + GMAX 53 61 67 &END EWALD &END POISSON &QS + EPS_DEFAULT 1.0E-12 EXTRAPOLATION PS EXTRAPOLATION_ORDER 1 - EPS_DEFAULT 1.0E-12 &END QS &SCF - SCF_GUESS restart EPS_SCF 1.0E-6 MAX_SCF 20 - &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 100 - &END + SCF_GUESS restart &OT - MINIMIZER CG - PRECONDITIONER FULL_ALL + MINIMIZER CG + PRECONDITIONER FULL_ALL &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 100 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL ${DFT_FUNCTIONAL} @@ -76,19 +72,17 @@ XC_SMOOTH_RHO NN10 &END XC_GRID &END XC - @ENDIF &END DFT - &MM &FORCEFIELD + EI_SCALE14 0.8333333 PARMTYPE AMBER PARM_FILE_NAME ../sample_top/Lysozyme_small.top - VDW_SCALE14 0.5 - EI_SCALE14 0.8333333 SHIFT_CUTOFF .FALSE. + VDW_SCALE14 0.5 &SPLINE - EMAX_SPLINE 1.0 + EMAX_SPLINE 1.0 &END SPLINE &END FORCEFIELD &POISSON @@ -97,250 +91,228 @@ POISSON_SOLVER PERIODIC @ENDIF &EWALD - EWALD_TYPE SPME - EWALD_ACCURACY 1.E-6 ALPHA 0.35 - GMAX 53 61 67 + EWALD_ACCURACY 1.E-6 + EWALD_TYPE SPME + GMAX 53 61 67 &END EWALD &END POISSON &END MM &QMMM - - &QM_KIND C - MM_INDEX 544 - &END QM_KIND - - &QM_KIND H - MM_INDEX 547 - &END QM_KIND - - &QM_KIND O - MM_INDEX 545 - MM_INDEX 546 - &END QM_KIND - - &LINK - QM_INDEX 546 - MM_INDEX 543 - &END LINK - - &FORCE_MIXING - - MAX_N_QM 500 - - R_CORE 1.3 1.5 - R_QM 3.0 3.5 - R_BUF 3.0 3.5 - QM_KIND_ELEMENT_MAPPING H H - QM_KIND_ELEMENT_MAPPING O O - QM_KIND_ELEMENT_MAPPING N N - QM_KIND_ELEMENT_MAPPING C C - - EXTENDED_DELTA_CHARGE -1 - - ADAPTIVE_EXCLUDE_MOLECULES MOL0 - - &QM_NON_ADAPTIVE - - &QM_KIND C - MM_INDEX 536 - MM_INDEX 538 - MM_INDEX 541 - &END QM_KIND - - &QM_KIND H - MM_INDEX 537 - MM_INDEX 539 - MM_INDEX 540 - MM_INDEX 542 - MM_INDEX 543 - &END QM_KIND - - &END QM_NON_ADAPTIVE - - &BUFFER_NON_ADAPTIVE - - &QM_KIND C - MM_INDEX 474 - MM_INDEX 480 - MM_INDEX 484 - MM_INDEX 516 - MM_INDEX 532 - MM_INDEX 548 - MM_INDEX 552 - MM_INDEX 778 - MM_INDEX 781 - MM_INDEX 835 - MM_INDEX 850 - MM_INDEX 854 - MM_INDEX 856 - MM_INDEX 859 - MM_INDEX 862 - MM_INDEX 867 - MM_INDEX 871 - MM_INDEX 1592 - MM_INDEX 1594 - MM_INDEX 1597 - MM_INDEX 1598 - MM_INDEX 1602 - MM_INDEX 1603 - MM_INDEX 1605 - MM_INDEX 1607 - MM_INDEX 1609 - MM_INDEX 1611 - MM_INDEX 1612 - MM_INDEX 1616 - MM_INDEX 1628 - MM_INDEX 1632 - MM_INDEX 1634 - &END QM_KIND - - &QM_KIND H - MM_INDEX 475 - MM_INDEX 483 - MM_INDEX 485 - MM_INDEX 517 - MM_INDEX 535 - MM_INDEX 551 - MM_INDEX 553 - MM_INDEX 779 - MM_INDEX 780 - MM_INDEX 836 - MM_INDEX 853 - MM_INDEX 855 - MM_INDEX 857 - MM_INDEX 858 - MM_INDEX 860 - MM_INDEX 861 - MM_INDEX 865 - MM_INDEX 866 - MM_INDEX 870 - MM_INDEX 872 - MM_INDEX 1593 - MM_INDEX 1595 - MM_INDEX 1596 - MM_INDEX 1599 - MM_INDEX 1601 - MM_INDEX 1604 - MM_INDEX 1606 - MM_INDEX 1608 - MM_INDEX 1610 - MM_INDEX 1615 - MM_INDEX 1617 - MM_INDEX 1631 - MM_INDEX 1633 - MM_INDEX 1635 - MM_INDEX 1636 - MM_INDEX 1637 - &END QM_KIND - - &QM_KIND N - MM_INDEX 482 - MM_INDEX 534 - MM_INDEX 550 - MM_INDEX 852 - MM_INDEX 864 - MM_INDEX 869 - MM_INDEX 1600 - MM_INDEX 1614 - MM_INDEX 1630 - &END QM_KIND - - &QM_KIND O - MM_INDEX 481 - MM_INDEX 533 - MM_INDEX 549 - MM_INDEX 782 - MM_INDEX 783 - MM_INDEX 851 - MM_INDEX 863 - MM_INDEX 868 - MM_INDEX 1613 - MM_INDEX 1629 - &END QM_KIND - - &LINK - QM_INDEX 474 - MM_INDEX 472 - &END LINK - &LINK - QM_INDEX 474 - MM_INDEX 476 - &END LINK - &LINK - QM_INDEX 484 - MM_INDEX 490 - &END LINK - &LINK - QM_INDEX 484 - MM_INDEX 486 - &END LINK - &LINK - QM_INDEX 516 - MM_INDEX 514 - &END LINK - &LINK - QM_INDEX 516 - MM_INDEX 518 - &END LINK - &LINK - QM_INDEX 552 - MM_INDEX 559 - &END LINK - &LINK - QM_INDEX 552 - MM_INDEX 554 - &END LINK - &LINK - QM_INDEX 778 - MM_INDEX 776 - &END LINK - &LINK - QM_INDEX 835 - MM_INDEX 833 - &END LINK - &LINK - QM_INDEX 835 - MM_INDEX 837 - &END LINK - &LINK - QM_INDEX 871 - MM_INDEX 886 - &END LINK - &LINK - QM_INDEX 871 - MM_INDEX 873 - &END LINK - &LINK - QM_INDEX 1592 - MM_INDEX 1590 - &END LINK - &LINK - QM_INDEX 1616 - MM_INDEX 1618 - &END LINK - &LINK - QM_INDEX 1632 - MM_INDEX 1638 - &END LINK - - &END BUFFER_NON_ADAPTIVE - - &END FORCE_MIXING - - &CELL - # 19x16x18 + 4 vacuum on each side - ABC 27.0 24.0 26.0 + &QM_KIND C + MM_INDEX 544 + &END QM_KIND + &QM_KIND H + MM_INDEX 547 + &END QM_KIND + &QM_KIND O + MM_INDEX 545 + MM_INDEX 546 + &END QM_KIND + &LINK + MM_INDEX 543 + QM_INDEX 546 + &END LINK + &FORCE_MIXING + ADAPTIVE_EXCLUDE_MOLECULES MOL0 + EXTENDED_DELTA_CHARGE -1 + MAX_N_QM 500 + QM_KIND_ELEMENT_MAPPING H H + QM_KIND_ELEMENT_MAPPING O O + QM_KIND_ELEMENT_MAPPING N N + QM_KIND_ELEMENT_MAPPING C C + R_BUF 3.0 3.5 + R_CORE 1.3 1.5 + R_QM 3.0 3.5 + &BUFFER_NON_ADAPTIVE + &LINK + MM_INDEX 472 + QM_INDEX 474 + &END LINK + &LINK + MM_INDEX 476 + QM_INDEX 474 + &END LINK + &LINK + MM_INDEX 490 + QM_INDEX 484 + &END LINK + &LINK + MM_INDEX 486 + QM_INDEX 484 + &END LINK + &LINK + MM_INDEX 514 + QM_INDEX 516 + &END LINK + &LINK + MM_INDEX 518 + QM_INDEX 516 + &END LINK + &LINK + MM_INDEX 559 + QM_INDEX 552 + &END LINK + &LINK + MM_INDEX 554 + QM_INDEX 552 + &END LINK + &LINK + MM_INDEX 776 + QM_INDEX 778 + &END LINK + &LINK + MM_INDEX 833 + QM_INDEX 835 + &END LINK + &LINK + MM_INDEX 837 + QM_INDEX 835 + &END LINK + &LINK + MM_INDEX 886 + QM_INDEX 871 + &END LINK + &LINK + MM_INDEX 873 + QM_INDEX 871 + &END LINK + &LINK + MM_INDEX 1590 + QM_INDEX 1592 + &END LINK + &LINK + MM_INDEX 1618 + QM_INDEX 1616 + &END LINK + &LINK + MM_INDEX 1638 + QM_INDEX 1632 + &END LINK + &QM_KIND C + MM_INDEX 474 + MM_INDEX 480 + MM_INDEX 484 + MM_INDEX 516 + MM_INDEX 532 + MM_INDEX 548 + MM_INDEX 552 + MM_INDEX 778 + MM_INDEX 781 + MM_INDEX 835 + MM_INDEX 850 + MM_INDEX 854 + MM_INDEX 856 + MM_INDEX 859 + MM_INDEX 862 + MM_INDEX 867 + MM_INDEX 871 + MM_INDEX 1592 + MM_INDEX 1594 + MM_INDEX 1597 + MM_INDEX 1598 + MM_INDEX 1602 + MM_INDEX 1603 + MM_INDEX 1605 + MM_INDEX 1607 + MM_INDEX 1609 + MM_INDEX 1611 + MM_INDEX 1612 + MM_INDEX 1616 + MM_INDEX 1628 + MM_INDEX 1632 + MM_INDEX 1634 + &END QM_KIND + &QM_KIND H + MM_INDEX 475 + MM_INDEX 483 + MM_INDEX 485 + MM_INDEX 517 + MM_INDEX 535 + MM_INDEX 551 + MM_INDEX 553 + MM_INDEX 779 + MM_INDEX 780 + MM_INDEX 836 + MM_INDEX 853 + MM_INDEX 855 + MM_INDEX 857 + MM_INDEX 858 + MM_INDEX 860 + MM_INDEX 861 + MM_INDEX 865 + MM_INDEX 866 + MM_INDEX 870 + MM_INDEX 872 + MM_INDEX 1593 + MM_INDEX 1595 + MM_INDEX 1596 + MM_INDEX 1599 + MM_INDEX 1601 + MM_INDEX 1604 + MM_INDEX 1606 + MM_INDEX 1608 + MM_INDEX 1610 + MM_INDEX 1615 + MM_INDEX 1617 + MM_INDEX 1631 + MM_INDEX 1633 + MM_INDEX 1635 + MM_INDEX 1636 + MM_INDEX 1637 + &END QM_KIND + &QM_KIND N + MM_INDEX 482 + MM_INDEX 534 + MM_INDEX 550 + MM_INDEX 852 + MM_INDEX 864 + MM_INDEX 869 + MM_INDEX 1600 + MM_INDEX 1614 + MM_INDEX 1630 + &END QM_KIND + &QM_KIND O + MM_INDEX 481 + MM_INDEX 533 + MM_INDEX 549 + MM_INDEX 782 + MM_INDEX 783 + MM_INDEX 851 + MM_INDEX 863 + MM_INDEX 868 + MM_INDEX 1613 + MM_INDEX 1629 + &END QM_KIND + &END BUFFER_NON_ADAPTIVE + &QM_NON_ADAPTIVE + &QM_KIND C + MM_INDEX 536 + MM_INDEX 538 + MM_INDEX 541 + &END QM_KIND + &QM_KIND H + MM_INDEX 537 + MM_INDEX 539 + MM_INDEX 540 + MM_INDEX 542 + MM_INDEX 543 + &END QM_KIND + &END QM_NON_ADAPTIVE + &END FORCE_MIXING + &CELL + # 19x16x18 + 4 vacuum on each side + ABC 27.0 24.0 26.0 @IF ${QS_METHOD} == DFT - PERIODIC XYZ + PERIODIC XYZ @ENDIF - &END CELL + &END CELL @IF ${QS_METHOD} == SE -# SE only supports COULOMB + # SE only supports COULOMB ECOUPL COULOMB @ENDIF @IF ${QS_METHOD} == DFT -#GAUSS is from Laino 2005 using Blochl 1995, Gaussian expansion of the electrostatic potential + #GAUSS is from Laino 2005 using Blochl 1995, Gaussian expansion of the electrostatic potential ECOUPL GAUSS @ENDIF USE_GEEP_LIB 10 @@ -356,18 +328,10 @@ @IF ${QS_METHOD} == DFT PERIODIC XYZ @ENDIF - ABC [angstrom] 42.4780006 48.2669983 60.3699989 + ABC [angstrom] 42.4780006 48.2669983 60.3699989 &END CELL - &TOPOLOGY - COORDINATE CRD - COORD_FILE_NAME ../sample_rst/Lysozyme_small.rst - CONNECTIVITY AMBER - CONN_FILE_NAME ../sample_top/Lysozyme_small.top - &DUMP_PDB off - &END DUMP_PDB - &END TOPOLOGY -#USER: BASIS_SET - double zeta in valence + polarization (DZVP) -#USER: try to use basis functions consistent with POTENTIAL (e.g. GTH) and XC_FUNCTIONAL (e.g. BLYP) for all + #USER: BASIS_SET - double zeta in valence + polarization (DZVP) + #USER: try to use basis functions consistent with POTENTIAL (e.g. GTH) and XC_FUNCTIONAL (e.g. BLYP) for all &KIND H BASIS_SET DZVP-GTH-${DFT_FUNCTIONAL} POTENTIAL GTH-${DFT_FUNCTIONAL}-q1 @@ -392,78 +356,80 @@ BASIS_SET DZVP-GTH-${DFT_FUNCTIONAL} POTENTIAL GTH-${DFT_FUNCTIONAL}-q6 &END KIND - &KIND OX ELEMENT O &END KIND &KIND HX ELEMENT H &END KIND - + &TOPOLOGY + CONNECTIVITY AMBER + CONN_FILE_NAME ../sample_top/Lysozyme_small.top + COORDINATE CRD + COORD_FILE_NAME ../sample_rst/Lysozyme_small.rst + &DUMP_PDB off + &END DUMP_PDB + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - &GLOBAL - PROJECT Lysozyme_small_NVT -# RUN_TYPE GEO_OPT should also work (no guarantees about convergence without a well defined total energy, though) - RUN_TYPE MD PRINT_LEVEL low + PROJECT Lysozyme_small_NVT + # RUN_TYPE GEO_OPT should also work (no guarantees about convergence without a well defined total energy, though) + RUN_TYPE MD &END GLOBAL &MOTION - &PRINT - &FORCES off - COMMON_ITERATION_LEVELS 0 - FORMAT XYZ - &EACH - MD 1 - &END EACH - &END FORCES - &FORCE_MIXING_LABELS off - COMMON_ITERATION_LEVELS 0 - FORMAT XYZ - &EACH - MD 1 - &END EACH - &END FORCE_MIXING_LABELS - &RESTART off - &END RESTART - &TRAJECTORY off - COMMON_ITERATION_LEVELS 0 - FORMAT XYZ - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &END PRINT - + # not active in this regtest, just to show how it to make it work for force mixing + &GEO_OPT + OPTIMIZER CG + &CG + &LINE_SEARCH + TYPE 2PNT + &2PNT + LINMIN_GRAD_ONLY + &END 2PNT + &END LINE_SEARCH + &END CG + &END GEO_OPT &MD ENSEMBLE NVT STEPS 2 - TIMESTEP 0.5 TEMPERATURE 300.0 + TIMESTEP 0.5 &THERMOSTAT - REGION MASSIVE - TYPE AD_LANGEVIN - &AD_LANGEVIN - TIMECON_NH 74.0 - TIMECON_LANGEVIN 370.0 - &END AD_LANGEVIN - &END + REGION MASSIVE + TYPE AD_LANGEVIN + &AD_LANGEVIN + TIMECON_LANGEVIN 370.0 + TIMECON_NH 74.0 + &END AD_LANGEVIN + &END THERMOSTAT &END MD - -# not active in this regtest, just to show how it to make it work for force mixing - &GEO_OPT - OPTIMIZER CG - &CG - &LINE_SEARCH - TYPE 2PNT - &2PNT - LINMIN_GRAD_ONLY - &END 2PNT - &END LINE_SEARCH - &END CG - &END GEO_OPT - + &PRINT + &FORCES off + COMMON_ITERATION_LEVELS 0 + FORMAT XYZ + &EACH + MD 1 + &END EACH + &END FORCES + &FORCE_MIXING_LABELS off + COMMON_ITERATION_LEVELS 0 + FORMAT XYZ + &EACH + MD 1 + &END EACH + &END FORCE_MIXING_LABELS + &RESTART off + &END RESTART + &TRAJECTORY off + COMMON_ITERATION_LEVELS 0 + FORMAT XYZ + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &END PRINT &END MOTION diff --git a/tests/QMMM/SE/regtest-force-mixing/tyrosine_NVT.inp b/tests/QMMM/SE/regtest-force-mixing/tyrosine_NVT.inp index 5a21fb3da2..e3958cfa18 100644 --- a/tests/QMMM/SE/regtest-force-mixing/tyrosine_NVT.inp +++ b/tests/QMMM/SE/regtest-force-mixing/tyrosine_NVT.inp @@ -4,10 +4,8 @@ # @SET QS_METHOD DFT # USER set the DFT functional, e.g. BLYP or PBE @SET DFT_FUNCTIONAL BLYP - &FORCE_EVAL METHOD QMMM - @IF ${QS_METHOD} == SE &DFT CHARGE -1 @@ -17,22 +15,21 @@ &END SE &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 + SCF_GUESS ATOMIC &PRINT - &RESTART off - &END RESTART + &RESTART off + &END RESTART &END PRINT &END SCF &END DFT @ENDIF - @IF ${QS_METHOD} == DFT &DFT - WFN_RESTART_FILE_NAME wfn.restart.protonated - CHARGE -1 BASIS_SET_FILE_NAME BASIS_SET + CHARGE -1 POTENTIAL_FILE_NAME POTENTIAL + WFN_RESTART_FILE_NAME wfn.restart.protonated &MGRID COMMENSURATE CUTOFF 280.0 @@ -43,38 +40,31 @@ PERIODIC XYZ POISSON_SOLVER PERIODIC &EWALD - EWALD_TYPE EWALD - EWALD_ACCURACY 1.E-6 ALPHA 0.35 + EWALD_ACCURACY 1.E-6 + EWALD_TYPE EWALD GMAX 53 61 67 &END EWALD &END POISSON &QS + EPS_DEFAULT 1.0E-12 EXTRAPOLATION PS EXTRAPOLATION_ORDER 1 - EPS_DEFAULT 1.0E-12 &END QS &SCF - SCF_GUESS restart EPS_SCF 1.0E-6 MAX_SCF 20 - &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 100 - &END + SCF_GUESS restart &OT - MINIMIZER CG - PRECONDITIONER FULL_ALL + MINIMIZER CG + PRECONDITIONER FULL_ALL &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 100 + &END OUTER_SCF &END SCF &XC - &XC_FUNCTIONAL ${DFT_FUNCTIONAL} - &END XC_FUNCTIONAL - &XC_GRID - # USE_FINER_GRID - XC_DERIV NN10_SMOOTH - XC_SMOOTH_RHO NN10 - &END XC_GRID &VDW_POTENTIAL POTENTIAL_TYPE PAIR_POTENTIAL &PAIR_POTENTIAL @@ -82,16 +72,22 @@ TYPE DFTD2 &END PAIR_POTENTIAL &END VDW_POTENTIAL + &XC_FUNCTIONAL ${DFT_FUNCTIONAL} + &END XC_FUNCTIONAL + &XC_GRID + # USE_FINER_GRID + XC_DERIV NN10_SMOOTH + XC_SMOOTH_RHO NN10 + &END XC_GRID &END XC -# &PRINT -# &MULLIKEN -# FILENAME qmcharges -# COMMON_ITERATION_LEVELS 0 -# &END MULLIKEN -# &END PRINT + # &PRINT + # &MULLIKEN + # FILENAME qmcharges + # COMMON_ITERATION_LEVELS 0 + # &END MULLIKEN + # &END PRINT &END DFT @ENDIF - &MM &FORCEFIELD # for LM AMBER params @@ -105,108 +101,86 @@ POISSON_SOLVER PERIODIC @ENDIF &EWALD - EWALD_TYPE SPME - EWALD_ACCURACY 1.E-6 ALPHA 0.35 - GMAX 53 61 67 + EWALD_ACCURACY 1.E-6 + EWALD_TYPE SPME + GMAX 53 61 67 &END EWALD &END POISSON &END MM &QMMM - - &QM_KIND O - MM_INDEX 4 - MM_INDEX 23 - &END QM_KIND - - &QM_KIND C - MM_INDEX 3 - &END QM_KIND - - &LINK - QM_INDEX 3 - MM_INDEX 2 - &END LINK - - &FORCE_MIXING - - MAX_N_QM 300 - - R_CORE 1.3 1.5 - R_QM 3.0 3.5 - R_BUF 3.0 3.5 - QM_KIND_ELEMENT_MAPPING H H - QM_KIND_ELEMENT_MAPPING O O - QM_KIND_ELEMENT_MAPPING N N - QM_KIND_ELEMENT_MAPPING C C - - EXTENDED_DELTA_CHARGE 0 - - ADAPTIVE_EXCLUDE_MOLECULES M1 - - &QM_NON_ADAPTIVE - - &QM_KIND N - MM_INDEX 1 - &END QM_KIND - - &QM_KIND C - MM_INDEX 2 - &END QM_KIND - - &QM_KIND H - MM_INDEX 13 - MM_INDEX 14 - MM_INDEX 21 - &END QM_KIND - - &END QM_NON_ADAPTIVE - - &BUFFER_NON_ADAPTIVE - - &QM_KIND C - MM_INDEX 5 - - MM_INDEX 6 - MM_INDEX 7 - MM_INDEX 8 - MM_INDEX 9 - MM_INDEX 10 - MM_INDEX 11 - &END QM_KIND - - &QM_KIND H - MM_INDEX 15 - MM_INDEX 16 - - MM_INDEX 17 - MM_INDEX 18 - MM_INDEX 19 - MM_INDEX 20 - &END QM_KIND - - &LINK - QM_INDEX 11 - MM_INDEX 12 - &END LINK - - &END BUFFER_NON_ADAPTIVE - - &END FORCE_MIXING - - &CELL - # big enough for QM region atoms plus a bit - ABC 18.0 18.0 18.0 + &QM_KIND O + MM_INDEX 4 + MM_INDEX 23 + &END QM_KIND + &QM_KIND C + MM_INDEX 3 + &END QM_KIND + &LINK + MM_INDEX 2 + QM_INDEX 3 + &END LINK + &FORCE_MIXING + ADAPTIVE_EXCLUDE_MOLECULES M1 + EXTENDED_DELTA_CHARGE 0 + MAX_N_QM 300 + QM_KIND_ELEMENT_MAPPING H H + QM_KIND_ELEMENT_MAPPING O O + QM_KIND_ELEMENT_MAPPING N N + QM_KIND_ELEMENT_MAPPING C C + R_BUF 3.0 3.5 + R_CORE 1.3 1.5 + R_QM 3.0 3.5 + &BUFFER_NON_ADAPTIVE + &LINK + MM_INDEX 12 + QM_INDEX 11 + &END LINK + &QM_KIND C + MM_INDEX 5 + MM_INDEX 6 + MM_INDEX 7 + MM_INDEX 8 + MM_INDEX 9 + MM_INDEX 10 + MM_INDEX 11 + &END QM_KIND + &QM_KIND H + MM_INDEX 15 + MM_INDEX 16 + MM_INDEX 17 + MM_INDEX 18 + MM_INDEX 19 + MM_INDEX 20 + &END QM_KIND + &END BUFFER_NON_ADAPTIVE + &QM_NON_ADAPTIVE + &QM_KIND N + MM_INDEX 1 + &END QM_KIND + &QM_KIND C + MM_INDEX 2 + &END QM_KIND + &QM_KIND H + MM_INDEX 13 + MM_INDEX 14 + MM_INDEX 21 + &END QM_KIND + &END QM_NON_ADAPTIVE + &END FORCE_MIXING + &CELL + # big enough for QM region atoms plus a bit + ABC 18.0 18.0 18.0 @IF ${QS_METHOD} == DFT - PERIODIC XYZ + PERIODIC XYZ @ENDIF - &END CELL + &END CELL @IF ${QS_METHOD} == SE -# SE only supports COULOMB + # SE only supports COULOMB ECOUPL COULOMB @ENDIF @IF ${QS_METHOD} == DFT -#GAUSS is from Laino 2005 using Blochl 1995, Gaussian expansion of the electrostatic potential + #GAUSS is from Laino 2005 using Blochl 1995, Gaussian expansion of the electrostatic potential ECOUPL GAUSS @ENDIF USE_GEEP_LIB 10 @@ -224,17 +198,9 @@ @ENDIF ABC [angstrom] 32.82913000 32.82913000 32.82913000 &END CELL - &TOPOLOGY - COORDINATE PDB - COORD_FILE_NAME ../sample_pdb/tyrosine_NVT.pdb - CONNECTIVITY PSF - CONN_FILE_NAME ../sample_psf/tyrosine_NVT.psf - &DUMP_PDB off - &END DUMP_PDB - &END TOPOLOGY -#USER: BASIS_SET - double zeta in valence + polarization (DZVP) -#USER: try to use basis functions consistent with POTENTIAL (e.g. GTH) and XC_FUNCTIONAL (e.g. BLYP) -# for all + #USER: BASIS_SET - double zeta in valence + polarization (DZVP) + #USER: try to use basis functions consistent with POTENTIAL (e.g. GTH) and XC_FUNCTIONAL (e.g. BLYP) + # for all &KIND H BASIS_SET DZVP-GTH-${DFT_FUNCTIONAL} POTENTIAL GTH-${DFT_FUNCTIONAL}-q1 @@ -259,14 +225,20 @@ BASIS_SET DZVP-GTH-${DFT_FUNCTIONAL} POTENTIAL GTH-${DFT_FUNCTIONAL}-q6 &END KIND - &KIND OX ELEMENT O &END KIND &KIND HX ELEMENT H &END KIND - + &TOPOLOGY + CONNECTIVITY PSF + CONN_FILE_NAME ../sample_psf/tyrosine_NVT.psf + COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/tyrosine_NVT.pdb + &DUMP_PDB off + &END DUMP_PDB + &END TOPOLOGY &VELOCITY 0.0 0.0 0.0 0.0 0.0 0.0 @@ -3934,59 +3906,16 @@ 0.0 0.0 0.0 0.0 0.0 0.0 &END VELOCITY - &END SUBSYS &END FORCE_EVAL &GLOBAL + PRINT_LEVEL LOW PROJECT tyrosine_NVT RUN_TYPE MD - PRINT_LEVEL LOW &END GLOBAL &MOTION - &PRINT - &FORCES off - FORMAT XYZ - &EACH - MD 1 - &END EACH - COMMON_ITERATION_LEVELS 0 - &END FORCES - &FORCE_MIXING_LABELS off - FORMAT XYZ - &EACH - MD 1 - &END EACH - COMMON_ITERATION_LEVELS 0 - &END FORCE_MIXING_LABELS - &RESTART off - &END RESTART - &TRAJECTORY off - FORMAT XYZ - PRINT_ATOM_KIND .TRUE. - &EACH - MD 1 - &END EACH - COMMON_ITERATION_LEVELS 0 - &END TRAJECTORY - &END PRINT - - &MD - ENSEMBLE NVT - STEPS 2 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &THERMOSTAT - REGION MASSIVE - TYPE AD_LANGEVIN - &AD_LANGEVIN - TIMECON_NH 74.0 - TIMECON_LANGEVIN 370.0 - &END AD_LANGEVIN - &END THERMOSTAT - &END MD - # not active in this regtest, just to show how it to make it work for force mixing &GEO_OPT OPTIMIZER CG @@ -3999,5 +3928,44 @@ &END LINE_SEARCH &END CG &END GEO_OPT - - &END MOTION + &MD + ENSEMBLE NVT + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &THERMOSTAT + REGION MASSIVE + TYPE AD_LANGEVIN + &AD_LANGEVIN + TIMECON_LANGEVIN 370.0 + TIMECON_NH 74.0 + &END AD_LANGEVIN + &END THERMOSTAT + &END MD + &PRINT + &FORCES off + COMMON_ITERATION_LEVELS 0 + FORMAT XYZ + &EACH + MD 1 + &END EACH + &END FORCES + &FORCE_MIXING_LABELS off + COMMON_ITERATION_LEVELS 0 + FORMAT XYZ + &EACH + MD 1 + &END EACH + &END FORCE_MIXING_LABELS + &RESTART off + &END RESTART + &TRAJECTORY off + COMMON_ITERATION_LEVELS 0 + FORMAT XYZ + PRINT_ATOM_KIND .TRUE. + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION diff --git a/tests/QMMM/SE/regtest/h2_dbg_-2.inp b/tests/QMMM/SE/regtest/h2_dbg_-2.inp index f1bb2f91a4..79d24595f5 100644 --- a/tests/QMMM/SE/regtest/h2_dbg_-2.inp +++ b/tests/QMMM/SE/regtest/h2_dbg_-2.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT h2_dbg_-2 + RUN_TYPE ENERGY_FORCE +&END GLOBAL + # the result of this test is the interaction of two charges -2 and +0.5 at 3 Ang. (.17639233333333333333) &FORCE_EVAL METHOD QMMM @@ -20,53 +25,49 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms H H - EPSILON 0.0 - SIGMA 1.0 - RCUT 10.0 - &END LENNARD-JONES - &END + ATOMS H H + EPSILON 0.0 + RCUT 10.0 + SIGMA 1.0 + &END LENNARD-JONES + &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 &END EWALD &END POISSON &END MM &QMMM + ECOUPL COULOMB + USE_GEEP_LIB 12 &CELL ABC 6.0 6.0 6.0 &END CELL - USE_GEEP_LIB 12 - ECOUPL COULOMB + &PRINT + &QMMM_MATRIX + &END QMMM_MATRIX + &END PRINT &QM_KIND H MM_INDEX 1 &END QM_KIND - &PRINT - &QMMM_MATRIX - &END - &END - &END + &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL + &COORD + H 3.000000 0.8 4.000000 MOL1 + H 3.000000 0.8 1.000000 MOL1 + &END COORD + &KIND H + CORE_CORRECTION 1.0 + ELEMENT H + &END KIND &TOPOLOGY CONNECTIVITY OFF &END TOPOLOGY - &COORD - H 3.000000 0.8 4.000000 MOL1 - H 3.000000 0.8 1.000000 MOL1 - &END - &KIND H - CORE_CORRECTION 1.0 - ELEMENT H - &END &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2_dbg_-2 - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/QMMM/SE/regtest/h2_dbg_-2_2.inp b/tests/QMMM/SE/regtest/h2_dbg_-2_2.inp index 61cf2101bb..9fd5bcaba2 100644 --- a/tests/QMMM/SE/regtest/h2_dbg_-2_2.inp +++ b/tests/QMMM/SE/regtest/h2_dbg_-2_2.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT h2_dbg_-2_2 + RUN_TYPE ENERGY_FORCE +&END GLOBAL + # the result of this test is the interaction of two charges -2 and +0.5 at 5 Ang. (~ -0.105835400000000) &FORCE_EVAL METHOD QMMM @@ -20,53 +25,49 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms H H - EPSILON 0.0 - SIGMA 1.0 - RCUT 10.0 - &END LENNARD-JONES - &END + ATOMS H H + EPSILON 0.0 + RCUT 10.0 + SIGMA 1.0 + &END LENNARD-JONES + &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 &END EWALD &END POISSON &END MM &QMMM + ECOUPL COULOMB + USE_GEEP_LIB 12 &CELL ABC 6.0 6.0 6.0 &END CELL - USE_GEEP_LIB 12 - ECOUPL COULOMB + &PRINT + &QMMM_MATRIX + &END QMMM_MATRIX + &END PRINT &QM_KIND H MM_INDEX 1 &END QM_KIND - &PRINT - &QMMM_MATRIX - &END - &END - &END + &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL + &COORD + H 3.000000 0.8 6.000000 MOL1 + H 3.000000 0.8 1.000000 MOL1 + &END COORD + &KIND H + #CORE_CORRECTION 1.0 + ELEMENT O + &END KIND &TOPOLOGY CONNECTIVITY OFF &END TOPOLOGY - &COORD - H 3.000000 0.8 6.000000 MOL1 - H 3.000000 0.8 1.000000 MOL1 - &END - &KIND H - #CORE_CORRECTION 1.0 - ELEMENT O - &END &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2_dbg_-2_2 - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/QMMM/SE/regtest/h2_dbg_0.inp b/tests/QMMM/SE/regtest/h2_dbg_0.inp index bd808ffa5a..9567fa43e0 100644 --- a/tests/QMMM/SE/regtest/h2_dbg_0.inp +++ b/tests/QMMM/SE/regtest/h2_dbg_0.inp @@ -1,3 +1,17 @@ +&GLOBAL + PROJECT h2_dbg_0 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -19,61 +33,49 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms H H - EPSILON 0.0 - SIGMA 1.0 - RCUT 10.0 - &END LENNARD-JONES - &END + ATOMS H H + EPSILON 0.0 + RCUT 10.0 + SIGMA 1.0 + &END LENNARD-JONES + &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 &END EWALD &END POISSON &END MM &QMMM + ECOUPL COULOMB + USE_GEEP_LIB 12 &CELL ABC 6.0 6.0 6.0 &END CELL - USE_GEEP_LIB 12 - ECOUPL COULOMB + &PRINT + &QMMM_MATRIX + &END QMMM_MATRIX + &END PRINT &QM_KIND H MM_INDEX 1 &END QM_KIND - &PRINT - &QMMM_MATRIX - &END - &END - &END + &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL + &COORD + H 3.000000 0.8 4.000000 MOL1 + H 3.000000 0.8 1.000000 MOL1 + &END COORD + &KIND H + CORE_CORRECTION 1.0 + ELEMENT H + &END KIND &TOPOLOGY CONNECTIVITY OFF &END TOPOLOGY - &COORD - H 3.000000 0.8 4.000000 MOL1 - H 3.000000 0.8 1.000000 MOL1 - &END - &KIND H - CORE_CORRECTION 1.0 - ELEMENT H - &END &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2_dbg_0 - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/QMMM/SE/regtest/h2_dbg_1.inp b/tests/QMMM/SE/regtest/h2_dbg_1.inp index 1134312bfe..47a1d27542 100644 --- a/tests/QMMM/SE/regtest/h2_dbg_1.inp +++ b/tests/QMMM/SE/regtest/h2_dbg_1.inp @@ -1,3 +1,17 @@ +&GLOBAL + PROJECT h2_dbg_1 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + # This test must give back the result of the interaction of two charges (coulomb 1/r) # +1 and +0.5 at 3 Ang of distance (.08819616666666666666) &FORCE_EVAL @@ -21,60 +35,48 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms H H - EPSILON 0.0 - SIGMA 1.0 - RCUT 10.0 - &END LENNARD-JONES - &END + ATOMS H H + EPSILON 0.0 + RCUT 10.0 + SIGMA 1.0 + &END LENNARD-JONES + &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 &END EWALD &END POISSON &END MM &QMMM + ECOUPL COULOMB + USE_GEEP_LIB 12 &CELL ABC 6.0 6.0 6.0 &END CELL - USE_GEEP_LIB 12 - ECOUPL COULOMB + &PRINT + &QMMM_MATRIX + &END QMMM_MATRIX + &END PRINT &QM_KIND H MM_INDEX 1 &END QM_KIND - &PRINT - &QMMM_MATRIX - &END - &END - &END + &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL + &COORD + H 3.000000 0.8 4.000000 MOL1 + H 3.000000 0.8 1.000000 MOL1 + &END COORD + &KIND H + ELEMENT H + &END KIND &TOPOLOGY CONNECTIVITY OFF &END TOPOLOGY - &COORD - H 3.000000 0.8 4.000000 MOL1 - H 3.000000 0.8 1.000000 MOL1 - &END - &KIND H - ELEMENT H - &END &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2_dbg_1 - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/QMMM/SE/regtest/mol.inp b/tests/QMMM/SE/regtest/mol.inp index a5a0472042..182ae05761 100644 --- a/tests/QMMM/SE/regtest/mol.inp +++ b/tests/QMMM/SE/regtest/mol.inp @@ -1,88 +1,90 @@ -&FORCE_EVAL - METHOD QMMM - &DFT - &QS - METHOD AM1 - &SE - &END SE - &END QS - &SCF - SCF_GUESS ATOMIC - &END SCF - &END DFT - &MM - &FORCEFIELD - parm_file_name ../sample_pot/mol.pot - parmtype CHM - &SPLINE - EMAX_SPLINE 100.0 - &END - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - GMAX 25 25 25 - ALPHA .44 - NS_MAX 50 - &END EWALD - &END POISSON - &END MM - &QMMM - &CELL - ABC 10.0 10.0 10.0 - &END CELL - ECOUPL NONE - &QM_KIND C - MM_INDEX 33 31 29 27 25 24 - &END QM_KIND - &QM_KIND H - MM_INDEX 34 32 30 28 26 - &END QM_KIND - &LINK - ALPHA 1.50 - FIST_SCALE_FACTOR 0.0 - LINK_TYPE IMOMM - MM_INDEX 21 - QM_INDEX 24 - &END LINK - &END - &SUBSYS - &CELL - ABC 44.6753930 50.3729150 41.3744810 - &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/mol.pdb - COORDINATE pdb - CONNECTIVITY PSF - CONN_FILE_NAME ../sample_psf/mol.psf - &END TOPOLOGY - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT mol - RUN_TYPE MD - PRINT_LEVEL low + PRINT_LEVEL low + PROJECT mol + RUN_TYPE MD &END GLOBAL + &MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLNAME WAT - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 30 - TIMESTEP 1.0 - TEMPERATURE 300.0 - &END MD - &PRINT - &RESTART off - &END - &TRAJECTORY off - &END - &VELOCITIES off - &END - &END + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLNAME WAT + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 30 + TEMPERATURE 300.0 + TIMESTEP 1.0 + &END MD + &PRINT + &RESTART off + &END RESTART + &TRAJECTORY off + &END TRAJECTORY + &VELOCITIES off + &END VELOCITIES + &END PRINT &END MOTION + +&FORCE_EVAL + METHOD QMMM + &DFT + &QS + METHOD AM1 + &SE + &END SE + &END QS + &SCF + SCF_GUESS ATOMIC + &END SCF + &END DFT + &MM + &FORCEFIELD + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/mol.pot + &SPLINE + EMAX_SPLINE 100.0 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA .44 + EWALD_TYPE spme + GMAX 25 25 25 + NS_MAX 50 + &END EWALD + &END POISSON + &END MM + &QMMM + ECOUPL NONE + &CELL + ABC 10.0 10.0 10.0 + &END CELL + &LINK + ALPHA 1.50 + FIST_SCALE_FACTOR 0.0 + LINK_TYPE IMOMM + MM_INDEX 21 + QM_INDEX 24 + &END LINK + &QM_KIND C + MM_INDEX 33 31 29 27 25 24 + &END QM_KIND + &QM_KIND H + MM_INDEX 34 32 30 28 26 + &END QM_KIND + &END QMMM + &SUBSYS + &CELL + ABC 44.6753930 50.3729150 41.3744810 + &END CELL + &TOPOLOGY + CONNECTIVITY PSF + CONN_FILE_NAME ../sample_psf/mol.psf + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/mol.pdb + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QMMM/SE/regtest/mol_CSVR_gen1.inp b/tests/QMMM/SE/regtest/mol_CSVR_gen1.inp index a37f48bbfe..f9215a34d6 100644 --- a/tests/QMMM/SE/regtest/mol_CSVR_gen1.inp +++ b/tests/QMMM/SE/regtest/mol_CSVR_gen1.inp @@ -1,3 +1,45 @@ +&GLOBAL + PROJECT mol_CSVR_gen1 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLNAME MOL02 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 1.0 + &THERMOSTAT + REGION DEFINED + TYPE CSVR + &CSVR + TIMECON 100. + &END CSVR + &DEFINE_REGION + MM_SUBSYS ATOMIC + &END DEFINE_REGION + &DEFINE_REGION + QM_SUBSYS ATOMIC + &END DEFINE_REGION + &END THERMOSTAT + &END MD + &PRINT + &RESTART + &END RESTART + &TRAJECTORY OFF + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -12,32 +54,26 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../sample_pot/mol.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/mol.pot &SPLINE EMAX_SPLINE 100.0 - &END + &END SPLINE &END FORCEFIELD &POISSON &EWALD + ALPHA .44 EWALD_TYPE spme GMAX 25 25 25 - ALPHA .44 NS_MAX 50 &END EWALD &END POISSON &END MM &QMMM + ECOUPL NONE &CELL ABC 10.0 10.0 10.0 &END CELL - ECOUPL NONE - &QM_KIND C - MM_INDEX 33 31 29 27 25 24 - &END QM_KIND - &QM_KIND H - MM_INDEX 34 32 30 28 26 - &END QM_KIND &LINK ALPHA 1.50 FIST_SCALE_FACTOR 0.0 @@ -45,56 +81,22 @@ MM_INDEX 21 QM_INDEX 24 &END LINK - &END + &QM_KIND C + MM_INDEX 33 31 29 27 25 24 + &END QM_KIND + &QM_KIND H + MM_INDEX 34 32 30 28 26 + &END QM_KIND + &END QMMM &SUBSYS &CELL - ABC 44.6753930 50.3729150 41.3744810 + ABC 44.6753930 50.3729150 41.3744810 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/mol.pdb - COORDINATE pdb CONNECTIVITY PSF CONN_FILE_NAME ../sample_psf/mol.psf + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/mol.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT mol_CSVR_gen1 - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLNAME MOL02 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP 1.0 - TEMPERATURE 300.0 - &THERMOSTAT - REGION DEFINED - TYPE CSVR - &CSVR - TIMECON 100. - &END - &DEFINE_REGION - MM_SUBSYS ATOMIC - &END - &DEFINE_REGION - QM_SUBSYS ATOMIC - &END - &END - &END MD - &PRINT - &RESTART - &END - &TRAJECTORY OFF - &END - &VELOCITIES OFF - &END - &END -&END MOTION diff --git a/tests/QMMM/SE/regtest/mol_CSVR_gen2.inp b/tests/QMMM/SE/regtest/mol_CSVR_gen2.inp index 0132786518..02148479e2 100644 --- a/tests/QMMM/SE/regtest/mol_CSVR_gen2.inp +++ b/tests/QMMM/SE/regtest/mol_CSVR_gen2.inp @@ -1,3 +1,42 @@ +&GLOBAL + PROJECT mol_CSVR_gen2 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLNAME MOL02 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 1.0 + &THERMOSTAT + REGION DEFINED + TYPE CSVR + &CSVR + TIMECON 100. + &END CSVR + &DEFINE_REGION + QM_SUBSYS MOLECULAR + &END DEFINE_REGION + &END THERMOSTAT + &END MD + &PRINT + &RESTART + &END RESTART + &TRAJECTORY OFF + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -12,32 +51,26 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../sample_pot/mol.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/mol.pot &SPLINE EMAX_SPLINE 100.0 - &END + &END SPLINE &END FORCEFIELD &POISSON &EWALD + ALPHA .44 EWALD_TYPE spme GMAX 25 25 25 - ALPHA .44 NS_MAX 50 &END EWALD &END POISSON &END MM &QMMM + ECOUPL NONE &CELL ABC 10.0 10.0 10.0 &END CELL - ECOUPL NONE - &QM_KIND C - MM_INDEX 33 31 29 27 25 24 - &END QM_KIND - &QM_KIND H - MM_INDEX 34 32 30 28 26 - &END QM_KIND &LINK ALPHA 1.50 FIST_SCALE_FACTOR 0.0 @@ -45,53 +78,22 @@ MM_INDEX 21 QM_INDEX 24 &END LINK - &END + &QM_KIND C + MM_INDEX 33 31 29 27 25 24 + &END QM_KIND + &QM_KIND H + MM_INDEX 34 32 30 28 26 + &END QM_KIND + &END QMMM &SUBSYS &CELL - ABC 44.6753930 50.3729150 41.3744810 + ABC 44.6753930 50.3729150 41.3744810 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/mol.pdb - COORDINATE pdb CONNECTIVITY PSF CONN_FILE_NAME ../sample_psf/mol.psf + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/mol.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT mol_CSVR_gen2 - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLNAME MOL02 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP 1.0 - TEMPERATURE 300.0 - &THERMOSTAT - REGION DEFINED - TYPE CSVR - &CSVR - TIMECON 100. - &END - &DEFINE_REGION - QM_SUBSYS MOLECULAR - &END - &END - &END MD - &PRINT - &RESTART - &END - &TRAJECTORY OFF - &END - &VELOCITIES OFF - &END - &END -&END MOTION diff --git a/tests/QMMM/SE/regtest/mol_CSVR_gen3.inp b/tests/QMMM/SE/regtest/mol_CSVR_gen3.inp index 6a663b6936..3c867469e4 100644 --- a/tests/QMMM/SE/regtest/mol_CSVR_gen3.inp +++ b/tests/QMMM/SE/regtest/mol_CSVR_gen3.inp @@ -1,3 +1,42 @@ +&GLOBAL + PROJECT mol_CSVR_gen3 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLNAME MOL02 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 1.0 + &THERMOSTAT + REGION DEFINED + TYPE CSVR + &CSVR + TIMECON 100. + &END CSVR + &DEFINE_REGION + MM_SUBSYS MOLECULAR + &END DEFINE_REGION + &END THERMOSTAT + &END MD + &PRINT + &RESTART + &END RESTART + &TRAJECTORY OFF + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -12,32 +51,26 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../sample_pot/mol.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/mol.pot &SPLINE EMAX_SPLINE 100.0 - &END + &END SPLINE &END FORCEFIELD &POISSON &EWALD + ALPHA .44 EWALD_TYPE spme GMAX 25 25 25 - ALPHA .44 NS_MAX 50 &END EWALD &END POISSON &END MM &QMMM + ECOUPL NONE &CELL ABC 10.0 10.0 10.0 &END CELL - ECOUPL NONE - &QM_KIND C - MM_INDEX 33 31 29 27 25 24 - &END QM_KIND - &QM_KIND H - MM_INDEX 34 32 30 28 26 - &END QM_KIND &LINK ALPHA 1.50 FIST_SCALE_FACTOR 0.0 @@ -45,53 +78,22 @@ MM_INDEX 21 QM_INDEX 24 &END LINK - &END + &QM_KIND C + MM_INDEX 33 31 29 27 25 24 + &END QM_KIND + &QM_KIND H + MM_INDEX 34 32 30 28 26 + &END QM_KIND + &END QMMM &SUBSYS &CELL - ABC 44.6753930 50.3729150 41.3744810 + ABC 44.6753930 50.3729150 41.3744810 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/mol.pdb - COORDINATE pdb CONNECTIVITY PSF CONN_FILE_NAME ../sample_psf/mol.psf + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/mol.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT mol_CSVR_gen3 - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLNAME MOL02 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP 1.0 - TEMPERATURE 300.0 - &THERMOSTAT - REGION DEFINED - TYPE CSVR - &CSVR - TIMECON 100. - &END - &DEFINE_REGION - MM_SUBSYS MOLECULAR - &END - &END - &END MD - &PRINT - &RESTART - &END - &TRAJECTORY OFF - &END - &VELOCITIES OFF - &END - &END -&END MOTION diff --git a/tests/QMMM/SE/regtest/mol_sph_cut.inp b/tests/QMMM/SE/regtest/mol_sph_cut.inp index 9a64d88aed..babe9eed30 100644 --- a/tests/QMMM/SE/regtest/mol_sph_cut.inp +++ b/tests/QMMM/SE/regtest/mol_sph_cut.inp @@ -1,89 +1,91 @@ -&FORCE_EVAL - METHOD QMMM - &DFT - &QS - METHOD AM1 - &SE - &END SE - &END QS - &SCF - SCF_GUESS ATOMIC - &END SCF - &END DFT - &MM - &FORCEFIELD - parm_file_name ../sample_pot/mol.pot - parmtype CHM - &SPLINE - EMAX_SPLINE 100.0 - &END - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - GMAX 25 25 25 - ALPHA .44 - NS_MAX 50 - &END EWALD - &END POISSON - &END MM - &QMMM - &CELL - ABC 10.0 10.0 10.0 - &END CELL - ECOUPL COULOMB - SPHERICAL_CUTOFF 15.0 0.3 - &QM_KIND C - MM_INDEX 33 31 29 27 25 24 - &END QM_KIND - &QM_KIND H - MM_INDEX 34 32 30 28 26 - &END QM_KIND - &LINK - ALPHA 1.50 - FIST_SCALE_FACTOR 0.0 - LINK_TYPE IMOMM - MM_INDEX 21 - QM_INDEX 24 - &END LINK - &END - &SUBSYS - &CELL - ABC 44.6753930 50.3729150 41.3744810 - &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/mol.pdb - COORDINATE pdb - CONNECTIVITY PSF - CONN_FILE_NAME ../sample_psf/mol.psf - &END TOPOLOGY - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PRINT_LEVEL low - PROJECT mol_sph_cut - RUN_TYPE MD + PRINT_LEVEL low + PROJECT mol_sph_cut + RUN_TYPE MD &END GLOBAL + &MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLNAME WAT - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 1.0 - TEMPERATURE 300.0 - &END MD - &PRINT - &RESTART off - &END RESTART - &TRAJECTORY off - &END TRAJECTORY - &VELOCITIES off - &END VELOCITIES - &END PRINT + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLNAME WAT + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 1.0 + &END MD + &PRINT + &RESTART off + &END RESTART + &TRAJECTORY off + &END TRAJECTORY + &VELOCITIES off + &END VELOCITIES + &END PRINT &END MOTION + +&FORCE_EVAL + METHOD QMMM + &DFT + &QS + METHOD AM1 + &SE + &END SE + &END QS + &SCF + SCF_GUESS ATOMIC + &END SCF + &END DFT + &MM + &FORCEFIELD + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/mol.pot + &SPLINE + EMAX_SPLINE 100.0 + &END SPLINE + &END FORCEFIELD + &POISSON + &EWALD + ALPHA .44 + EWALD_TYPE spme + GMAX 25 25 25 + NS_MAX 50 + &END EWALD + &END POISSON + &END MM + &QMMM + ECOUPL COULOMB + SPHERICAL_CUTOFF 15.0 0.3 + &CELL + ABC 10.0 10.0 10.0 + &END CELL + &LINK + ALPHA 1.50 + FIST_SCALE_FACTOR 0.0 + LINK_TYPE IMOMM + MM_INDEX 21 + QM_INDEX 24 + &END LINK + &QM_KIND C + MM_INDEX 33 31 29 27 25 24 + &END QM_KIND + &QM_KIND H + MM_INDEX 34 32 30 28 26 + &END QM_KIND + &END QMMM + &SUBSYS + &CELL + ABC 44.6753930 50.3729150 41.3744810 + &END CELL + &TOPOLOGY + CONNECTIVITY PSF + CONN_FILE_NAME ../sample_psf/mol.psf + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/mol.pdb + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QMMM/SE/regtest/water_3.inp b/tests/QMMM/SE/regtest/water_3.inp index 62984b85f8..42c69cc8a4 100644 --- a/tests/QMMM/SE/regtest/water_3.inp +++ b/tests/QMMM/SE/regtest/water_3.inp @@ -1,3 +1,17 @@ +&GLOBAL + PROJECT water_3 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -12,8 +26,8 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../../../Fist/sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../../../Fist/sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -25,43 +39,31 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 &END EWALD &END POISSON &END MM &QMMM + ECOUPL NONE &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL NONE &QM_KIND H MM_INDEX 2 3 &END QM_KIND &QM_KIND O MM_INDEX 1 &END QM_KIND - &END + &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb COORDINATE pdb + COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_3 - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/QMMM/SE/regtest/water_3_NOwalls.inp b/tests/QMMM/SE/regtest/water_3_NOwalls.inp index b8cc0f4c5b..b27bc52306 100644 --- a/tests/QMMM/SE/regtest/water_3_NOwalls.inp +++ b/tests/QMMM/SE/regtest/water_3_NOwalls.inp @@ -1,3 +1,17 @@ +&GLOBAL + PROJECT water_3_NOwalls + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TEMPERATURE 3000 + TIMESTEP 1.0 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -12,8 +26,8 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../../../Fist/sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../../../Fist/sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -25,53 +39,41 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 &END EWALD &END POISSON &END MM &QMMM + CENTER SETUP_ONLY + ECOUPL COULOMB &CELL ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL - CENTER SETUP_ONLY - ECOUPL COULOMB &QM_KIND H MM_INDEX 2 3 &END QM_KIND &QM_KIND O MM_INDEX 1 &END QM_KIND - &END + &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - OT 2.5823489343 3.3608067323 2.0248141522 MOL1 - HT 1.7737219427 3.8256086976 1.7969317355 MOL1 - HT 2.7086102587 3.5728574276 2.8965659855 MOL1 - OT 3.4241197154 2.5562705389 -0.0309841525 MOL2 - HT 3.1983961473 2.6494193607 0.8741420330 MOL2 - HT 3.9300560476 3.2683381184 -0.0758230077 MOL2 - &END + OT 2.5823489343 3.3608067323 2.0248141522 MOL1 + HT 1.7737219427 3.8256086976 1.7969317355 MOL1 + HT 2.7086102587 3.5728574276 2.8965659855 MOL1 + OT 3.4241197154 2.5562705389 -0.0309841525 MOL2 + HT 3.1983961473 2.6494193607 0.8741420330 MOL2 + HT 3.9300560476 3.2683381184 -0.0758230077 MOL2 + &END COORD &TOPOLOGY - COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb COORDINATE pdb + COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_3_NOwalls - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 100 - TIMESTEP 1.0 - TEMPERATURE 3000 - &END MD -&END MOTION diff --git a/tests/QMMM/SE/regtest/water_3_fdbg.inp b/tests/QMMM/SE/regtest/water_3_fdbg.inp index df2027aee2..30968e0fd6 100644 --- a/tests/QMMM/SE/regtest/water_3_fdbg.inp +++ b/tests/QMMM/SE/regtest/water_3_fdbg.inp @@ -1,25 +1,44 @@ +&GLOBAL + PROJECT water_3_fdbg + #RUN_TYPE MD + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DX .0001 +&END DEBUG + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT + &PRINT + &AO_MATRICES + DENSITY + &END AO_MATRICES + &END PRINT &QS METHOD AM1 &SE &END SE &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 + SCF_GUESS ATOMIC &END SCF - &PRINT - &AO_MATRICES - DENSITY - &END - &END &END DFT &MM &FORCEFIELD - parm_file_name ../../../Fist/sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../../../Fist/sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -31,53 +50,37 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 42 &END EWALD &END POISSON &END MM &QMMM + CENTER SETUP_ONLY + ECOUPL COULOMB + USE_GEEP_LIB 12 &CELL ABC 6.0 6.0 6.0 &END CELL - CENTER SETUP_ONLY - USE_GEEP_LIB 12 - ECOUPL COULOMB + &PRINT + &QMMM_MATRIX + &END QMMM_MATRIX + &END PRINT &QM_KIND H MM_INDEX 2 3 &END QM_KIND &QM_KIND O MM_INDEX 1 &END QM_KIND - &PRINT - &QMMM_MATRIX - &END - &END - &END + &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb COORDINATE pdb + COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_3_fdbg - #RUN_TYPE MD - RUN_TYPE DEBUG -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD -&END MOTION -&DEBUG - DX .0001 -&END diff --git a/tests/QMMM/SE/regtest/water_3_fdbg_inv.inp b/tests/QMMM/SE/regtest/water_3_fdbg_inv.inp index 6a9c56cfe0..2b07279896 100644 --- a/tests/QMMM/SE/regtest/water_3_fdbg_inv.inp +++ b/tests/QMMM/SE/regtest/water_3_fdbg_inv.inp @@ -1,25 +1,44 @@ +&GLOBAL + PROJECT water_3_fdbg_inv + #RUN_TYPE MD + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DX .0001 +&END DEBUG + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 298 + TIMESTEP 2.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT + &PRINT + &AO_MATRICES + DENSITY + &END AO_MATRICES + &END PRINT &QS METHOD AM1 &SE &END SE &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 + SCF_GUESS ATOMIC &END SCF - &PRINT - &AO_MATRICES - DENSITY - &END - &END &END DFT &MM &FORCEFIELD - parm_file_name ../../../Fist/sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../../../Fist/sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -31,61 +50,45 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 &END EWALD &END POISSON &END MM &QMMM + CENTER SETUP_ONLY + ECOUPL COULOMB + USE_GEEP_LIB 12 &CELL ABC 6.0 6.0 6.0 &END CELL - CENTER SETUP_ONLY - USE_GEEP_LIB 12 - ECOUPL COULOMB + &PRINT + &QMMM_MATRIX + &END QMMM_MATRIX + &END PRINT &QM_KIND H MM_INDEX 2 3 &END QM_KIND &QM_KIND O MM_INDEX 1 &END QM_KIND - &PRINT - &QMMM_MATRIX - &END - &END - &END + &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL - &TOPOLOGY - COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb - COORDINATE pdb - &END TOPOLOGY &COORD - OT 3.000000 0.8 4.357097 MOL1 - HT 2.255192 0.8 4.925644 MOL1 - HT 3.808208 0.8 4.875930 MOL1 - OT 3.000000 0.8 0.909036 MOL2 - HT 3.000000 0.8 1.858503 MOL2 - HT 3.783202 0.8 0.562903 MOL2 - &END + OT 3.000000 0.8 4.357097 MOL1 + HT 2.255192 0.8 4.925644 MOL1 + HT 3.808208 0.8 4.875930 MOL1 + OT 3.000000 0.8 0.909036 MOL2 + HT 3.000000 0.8 1.858503 MOL2 + HT 3.783202 0.8 0.562903 MOL2 + &END COORD + &TOPOLOGY + COORDINATE pdb + COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_3_fdbg_inv - #RUN_TYPE MD - RUN_TYPE DEBUG -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 2.5 - TEMPERATURE 298 - &END MD -&END MOTION -&DEBUG - DX .0001 -&END diff --git a/tests/QMMM/SE/regtest/water_3_full.inp b/tests/QMMM/SE/regtest/water_3_full.inp index 11d54671c2..f23af1e2e9 100644 --- a/tests/QMMM/SE/regtest/water_3_full.inp +++ b/tests/QMMM/SE/regtest/water_3_full.inp @@ -1,3 +1,18 @@ +&GLOBAL + PROJECT water_3_full + #RUN_TYPE MD + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2000 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -7,8 +22,8 @@ &END SE &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 + SCF_GUESS ATOMIC &END SCF #&PRINT # &AO_MATRICES @@ -18,8 +33,8 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../../../Fist/sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../../../Fist/sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -31,19 +46,19 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 &END EWALD &END POISSON &END MM &QMMM + CENTER SETUP_ONLY + ECOUPL COULOMB + USE_GEEP_LIB 12 &CELL ABC 6.0 6.0 6.0 &END CELL - CENTER SETUP_ONLY - USE_GEEP_LIB 12 - ECOUPL COULOMB &QM_KIND H MM_INDEX 2 3 &END QM_KIND @@ -54,39 +69,26 @@ # &QMMM_MATRIX # &END #&END - &END + &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL - &TOPOLOGY - COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb - COORDINATE pdb - &DUMP_PSF - &END - &DUMP_PDB - &END - &END TOPOLOGY &COORD - OT 3.000000 0.8 4.357097 MOL1 - HT 2.255192 0.8 4.925644 MOL1 - HT 3.808208 0.8 4.875930 MOL1 - OT 3.000000 0.8 0.909036 MOL2 - HT 3.000000 0.8 1.858503 MOL2 - HT 3.783202 0.8 0.562903 MOL2 - &END + OT 3.000000 0.8 4.357097 MOL1 + HT 2.255192 0.8 4.925644 MOL1 + HT 3.808208 0.8 4.875930 MOL1 + OT 3.000000 0.8 0.909036 MOL2 + HT 3.000000 0.8 1.858503 MOL2 + HT 3.783202 0.8 0.562903 MOL2 + &END COORD + &TOPOLOGY + COORDINATE pdb + COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb + &DUMP_PDB + &END DUMP_PDB + &DUMP_PSF + &END DUMP_PSF + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_3_full - #RUN_TYPE MD - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2000 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/QMMM/SE/regtest/water_3_full_num.inp b/tests/QMMM/SE/regtest/water_3_full_num.inp index cb70d5900c..15d680992b 100644 --- a/tests/QMMM/SE/regtest/water_3_full_num.inp +++ b/tests/QMMM/SE/regtest/water_3_full_num.inp @@ -1,3 +1,18 @@ +&GLOBAL + PROJECT water_3_full_num + #RUN_TYPE MD + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2000 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -8,8 +23,8 @@ &END SE &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 + SCF_GUESS ATOMIC &END SCF #&PRINT # &AO_MATRICES @@ -19,8 +34,8 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../../../Fist/sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../../../Fist/sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -32,19 +47,19 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 &END EWALD &END POISSON &END MM &QMMM + CENTER SETUP_ONLY + ECOUPL COULOMB + USE_GEEP_LIB 12 &CELL ABC 6.0 6.0 6.0 &END CELL - CENTER SETUP_ONLY - USE_GEEP_LIB 12 - ECOUPL COULOMB &QM_KIND H MM_INDEX 2 3 &END QM_KIND @@ -55,39 +70,26 @@ # &QMMM_MATRIX # &END #&END - &END + &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL - &TOPOLOGY - COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb - COORDINATE pdb - &DUMP_PSF - &END - &DUMP_PDB - &END - &END TOPOLOGY &COORD - OT 3.000000 0.8 4.357097 MOL1 - HT 2.255192 0.8 4.925644 MOL1 - HT 3.808208 0.8 4.875930 MOL1 - OT 3.000000 0.8 0.909036 MOL2 - HT 3.000000 0.8 1.858503 MOL2 - HT 3.783202 0.8 0.562903 MOL2 - &END + OT 3.000000 0.8 4.357097 MOL1 + HT 2.255192 0.8 4.925644 MOL1 + HT 3.808208 0.8 4.875930 MOL1 + OT 3.000000 0.8 0.909036 MOL2 + HT 3.000000 0.8 1.858503 MOL2 + HT 3.783202 0.8 0.562903 MOL2 + &END COORD + &TOPOLOGY + COORDINATE pdb + COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb + &DUMP_PDB + &END DUMP_PDB + &DUMP_PSF + &END DUMP_PSF + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_3_full_num - #RUN_TYPE MD - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2000 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/QMMM/SE/regtest/water_3_walls.inp b/tests/QMMM/SE/regtest/water_3_walls.inp index d7b1282054..5f8eacff25 100644 --- a/tests/QMMM/SE/regtest/water_3_walls.inp +++ b/tests/QMMM/SE/regtest/water_3_walls.inp @@ -1,3 +1,17 @@ +&GLOBAL + PROJECT water_3_walls + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TEMPERATURE 3000 + TIMESTEP 1.0 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -12,8 +26,8 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../../../Fist/sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../../../Fist/sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -25,19 +39,19 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 &END EWALD &END POISSON &END MM &QMMM + CENTER SETUP_ONLY + ECOUPL COULOMB &CELL ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL - CENTER SETUP_ONLY - ECOUPL COULOMB &QM_KIND H MM_INDEX 2 3 &END QM_KIND @@ -46,35 +60,23 @@ &END QM_KIND &WALLS WALL_SKIN [angstrom] 1.5 1.5 1.5 - &END - &END + &END WALLS + &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - OT 2.5823489343 3.3608067323 2.0248141522 MOL1 - HT 1.7737219427 3.8256086976 1.7969317355 MOL1 - HT 2.7086102587 3.5728574276 2.8965659855 MOL1 - OT 3.4241197154 2.5562705389 -0.0309841525 MOL2 - HT 3.1983961473 2.6494193607 0.8741420330 MOL2 - HT 3.9300560476 3.2683381184 -0.0758230077 MOL2 - &END + OT 2.5823489343 3.3608067323 2.0248141522 MOL1 + HT 1.7737219427 3.8256086976 1.7969317355 MOL1 + HT 2.7086102587 3.5728574276 2.8965659855 MOL1 + OT 3.4241197154 2.5562705389 -0.0309841525 MOL2 + HT 3.1983961473 2.6494193607 0.8741420330 MOL2 + HT 3.9300560476 3.2683381184 -0.0758230077 MOL2 + &END COORD &TOPOLOGY - COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb COORDINATE pdb + COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_3_walls - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 100 - TIMESTEP 1.0 - TEMPERATURE 3000 - &END MD -&END MOTION diff --git a/tests/QMMM/SE/regtest/water_3_walls_q.inp b/tests/QMMM/SE/regtest/water_3_walls_q.inp index 8e5c1a0742..5cbf634646 100644 --- a/tests/QMMM/SE/regtest/water_3_walls_q.inp +++ b/tests/QMMM/SE/regtest/water_3_walls_q.inp @@ -1,3 +1,17 @@ +&GLOBAL + PROJECT water_3_walls_q + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TEMPERATURE 3000 + TIMESTEP 1.0 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -12,8 +26,8 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../../../Fist/sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../../../Fist/sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -25,19 +39,19 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 &END EWALD &END POISSON &END MM &QMMM + CENTER SETUP_ONLY + ECOUPL COULOMB &CELL ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL - CENTER SETUP_ONLY - ECOUPL COULOMB &QM_KIND H MM_INDEX 2 3 &END QM_KIND @@ -45,38 +59,26 @@ MM_INDEX 1 &END QM_KIND &WALLS - WALL_SKIN [angstrom] 1.5 1.5 1.5 - TYPE QUADRATIC K .1 - &END - &END + TYPE QUADRATIC + WALL_SKIN [angstrom] 1.5 1.5 1.5 + &END WALLS + &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &COORD - OT 2.5823489343 3.3608067323 2.0248141522 MOL1 - HT 1.7737219427 3.8256086976 1.7969317355 MOL1 - HT 2.7086102587 3.5728574276 2.8965659855 MOL1 - OT 3.4241197154 2.5562705389 -0.0309841525 MOL2 - HT 3.1983961473 2.6494193607 0.8741420330 MOL2 - HT 3.9300560476 3.2683381184 -0.0758230077 MOL2 - &END + OT 2.5823489343 3.3608067323 2.0248141522 MOL1 + HT 1.7737219427 3.8256086976 1.7969317355 MOL1 + HT 2.7086102587 3.5728574276 2.8965659855 MOL1 + OT 3.4241197154 2.5562705389 -0.0309841525 MOL2 + HT 3.1983961473 2.6494193607 0.8741420330 MOL2 + HT 3.9300560476 3.2683381184 -0.0758230077 MOL2 + &END COORD &TOPOLOGY - COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb COORDINATE pdb + COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_3_walls_q - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 100 - TIMESTEP 1.0 - TEMPERATURE 3000 - &END MD -&END MOTION diff --git a/tests/QMMM/SE/regtest/zwitt.inp b/tests/QMMM/SE/regtest/zwitt.inp index 7a28e21214..af0aeb68d8 100644 --- a/tests/QMMM/SE/regtest/zwitt.inp +++ b/tests/QMMM/SE/regtest/zwitt.inp @@ -1,45 +1,67 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT zwitt + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 5 + TEMPERATURE 300 + TIMESTEP 0.5 + &END MD + &PRINT + &TRAJECTORY + ADD_LAST NO + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT &QS + EXTRAPOLATION USE_PREV_WF METHOD AM1 &SE &END SE - EXTRAPOLATION USE_PREV_WF &END QS &SCF - SCF_GUESS ATOMIC - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC &OT - PRECONDITIONER NONE MINIMIZER CG - &END + PRECONDITIONER NONE + &END OT &OUTER_SCF - MAX_SCF 5 EPS_SCF 1.0E-6 - &END + MAX_SCF 5 + &END OUTER_SCF &END SCF &END DFT &MM &FORCEFIELD - parm_file_name ../sample_pot/zwitt.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/zwitt.pot &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .4 + EWALD_TYPE spme GMAX 60 &END EWALD &END POISSON &END MM &QMMM + CENTER SETUP_ONLY + ECOUPL COULOMB &CELL ABC 15.0 15.0 15.0 &END CELL - ECOUPL COULOMB - CENTER SETUP_ONLY &MM_KIND H1 RADIUS 0.44 &END MM_KIND @@ -67,30 +89,10 @@ ABC 50.0 50.0 50.0 &END CELL &TOPOLOGY - CONN_FILE ../sample_psf/zwitt.psf CONNECTIVITY PSF - COORD_FILE_NAME ../sample_pdb/zwitt.pdb + CONN_FILE ../sample_psf/zwitt.psf COORDINATE PDB + COORD_FILE_NAME ../sample_pdb/zwitt.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT zwitt - PRINT_LEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 5 - TIMESTEP 0.5 - TEMPERATURE 300 - &END MD - &PRINT - &TRAJECTORY - ADD_LAST NO - &END - &VELOCITIES OFF - &END - &END -&END MOTION diff --git a/tests/QMMM/SE/regtest_2/Si_tersoff_qmmm.inp b/tests/QMMM/SE/regtest_2/Si_tersoff_qmmm.inp index 90b7359d2b..634b4ea88b 100644 --- a/tests/QMMM/SE/regtest_2/Si_tersoff_qmmm.inp +++ b/tests/QMMM/SE/regtest_2/Si_tersoff_qmmm.inp @@ -1,46 +1,288 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Si_tersoff_qmmm + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 3 + TEMPERATURE 300.0 + TIMESTEP 1.0 + &END MD + &PRINT + &FORCES OFF + &END FORCES + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT &QS - METHOD AM1 - &SE - &END SE EPS_DEFAULT 1.0E-8 EXTRAPOLATION ASPC EXTRAPOLATION_ORDER 2 + METHOD AM1 + &SE + &END SE &END QS &SCF IGNORE_CONVERGENCE_FAILURE MAX_SCF 40 SCF_GUESS ATOMIC &OT - MINIMIZER CG - PRECONDITIONER NONE - &END + MINIMIZER CG + PRECONDITIONER NONE + &END OT &END SCF &END DFT &MM &FORCEFIELD &NONBONDED - &TERSOFF - ATOMS Si Si - &END TERSOFF + &TERSOFF + ATOMS Si Si + &END TERSOFF &END NONBONDED &END FORCEFIELD &POISSON &EWALD EWALD_TYPE none - &END - &END + &END EWALD + &END POISSON &END MM &QMMM - &CELL - A 16.0 0.0 0.0 - B 0.0 16.0 0.0 - C 0.0 0.0 16.0 - &END CELL ECOUPL NONE USE_GEEP_LIB 9 + &CELL + A 16.0 0.0 0.0 + B 0.0 16.0 0.0 + C 0.0 0.0 16.0 + &END CELL + # Link + &LINK + ALPHA_IMOMM 1.5684077 + LINK_TYPE IMOMM + MM_INDEX 83 + QM_INDEX 54 + &END LINK + &LINK + ALPHA_IMOMM 1.5684077 + LINK_TYPE IMOMM + MM_INDEX 53 + QM_INDEX 52 + &END LINK + &LINK + ALPHA_IMOMM 1.5684077 + LINK_TYPE IMOMM + MM_INDEX 47 + QM_INDEX 52 + &END LINK + &LINK + ALPHA_IMOMM 1.5684077 + LINK_TYPE IMOMM + MM_INDEX 43 + QM_INDEX 48 + &END LINK + &LINK + ALPHA_IMOMM 1.5684077 + LINK_TYPE IMOMM + MM_INDEX 214 + QM_INDEX 212 + &END LINK + &LINK + ALPHA_IMOMM 1.5684077 + LINK_TYPE IMOMM + MM_INDEX 207 + QM_INDEX 212 + &END LINK + &LINK + ALPHA_IMOMM 1.5684077 + LINK_TYPE IMOMM + MM_INDEX 167 + QM_INDEX 172 + &END LINK + &LINK + ALPHA_IMOMM 1.5684077 + LINK_TYPE IMOMM + MM_INDEX 168 + QM_INDEX 172 + &END LINK + &LINK + ALPHA_IMOMM 1.5684077 + LINK_TYPE IMOMM + MM_INDEX 329 + QM_INDEX 174 + &END LINK + &LINK + ALPHA_IMOMM 1.5684077 + LINK_TYPE IMOMM + MM_INDEX 169 + QM_INDEX 173 + &END LINK + &LINK + ALPHA_IMOMM 1.5684077 + LINK_TYPE IMOMM + MM_INDEX 138 + QM_INDEX 143 + &END LINK + &LINK + ALPHA_IMOMM 1.5684077 + LINK_TYPE IMOMM + MM_INDEX 46 + QM_INDEX 170 + &END LINK + &LINK + ALPHA_IMOMM 1.5684077 + LINK_TYPE IMOMM + MM_INDEX 205 + QM_INDEX 203 + &END LINK + &LINK + ALPHA_IMOMM 1.5684077 + LINK_TYPE IMOMM + MM_INDEX 217 + QM_INDEX 183 + &END LINK + &LINK + ALPHA_IMOMM 1.5684077 + LINK_TYPE IMOMM + MM_INDEX 210 + QM_INDEX 213 + &END LINK + &LINK + ALPHA_IMOMM 1.5684077 + LINK_TYPE IMOMM + MM_INDEX 80 + QM_INDEX 209 + &END LINK + &LINK + ALPHA_IMOMM 1.5684077 + LINK_TYPE IMOMM + MM_INDEX 330 + QM_INDEX 208 + &END LINK + &LINK + ALPHA_IMOMM 1.5684077 + LINK_TYPE IMOMM + MM_INDEX 341 + QM_INDEX 337 + &END LINK + &LINK + ALPHA_IMOMM 1.5684077 + LINK_TYPE IMOMM + MM_INDEX 216 + QM_INDEX 211 + &END LINK + &LINK + ALPHA_IMOMM 1.5684077 + LINK_TYPE IMOMM + MM_INDEX 190 + QM_INDEX 188 + &END LINK + &LINK + ALPHA_IMOMM 1.5684077 + LINK_TYPE IMOMM + MM_INDEX 189 + QM_INDEX 188 + &END LINK + &LINK + ALPHA_IMOMM 1.5684077 + LINK_TYPE IMOMM + MM_INDEX 144 + QM_INDEX 148 + &END LINK + &LINK + ALPHA_IMOMM 1.5684077 + LINK_TYPE IMOMM + MM_INDEX 149 + QM_INDEX 148 + &END LINK + &LINK + ALPHA_IMOMM 1.5684077 + LINK_TYPE IMOMM + MM_INDEX 301 + QM_INDEX 298 + &END LINK + &LINK + ALPHA_IMOMM 1.5684077 + LINK_TYPE IMOMM + MM_INDEX 331 + QM_INDEX 303 + &END LINK + &LINK + ALPHA_IMOMM 1.5684077 + LINK_TYPE IMOMM + MM_INDEX 313 + QM_INDEX 184 + &END LINK + &LINK + ALPHA_IMOMM 1.5684077 + LINK_TYPE IMOMM + MM_INDEX 56 + QM_INDEX 178 + &END LINK + &LINK + ALPHA_IMOMM 1.5684077 + LINK_TYPE IMOMM + MM_INDEX 310 + QM_INDEX 308 + &END LINK + &LINK + ALPHA_IMOMM 1.5684077 + LINK_TYPE IMOMM + MM_INDEX 274 + QM_INDEX 150 + &END LINK + &LINK + ALPHA_IMOMM 1.5684077 + LINK_TYPE IMOMM + MM_INDEX 307 + QM_INDEX 309 + &END LINK + &LINK + ALPHA_IMOMM 1.5684077 + LINK_TYPE IMOMM + MM_INDEX 304 + QM_INDEX 308 + &END LINK + &LINK + ALPHA_IMOMM 1.5684077 + LINK_TYPE IMOMM + MM_INDEX 311 + QM_INDEX 306 + &END LINK + &LINK + ALPHA_IMOMM 1.5684077 + LINK_TYPE IMOMM + MM_INDEX 271 + QM_INDEX 305 + &END LINK + &LINK + ALPHA_IMOMM 1.5684077 + LINK_TYPE IMOMM + MM_INDEX 142 + QM_INDEX 171 + &END LINK + &LINK + ALPHA_IMOMM 1.5684077 + LINK_TYPE IMOMM + MM_INDEX 151 + QM_INDEX 179 + &END LINK + &LINK + ALPHA_IMOMM 1.5684077 + LINK_TYPE IMOMM + MM_INDEX 22 + QM_INDEX 177 + &END LINK &MM_KIND SI RADIUS 1.20 &END MM_KIND @@ -49,783 +291,543 @@ &END QMMM_CHARGES &END PRINT &QM_KIND Si - MM_INDEX 180 181 175 176 - MM_INDEX 182 178 177 179 - MM_INDEX 148 150 184 188 - MM_INDEX 183 211 172 143 - MM_INDEX 170 173 209 54 - MM_INDEX 52 48 171 337 - MM_INDEX 306 208 212 213 - MM_INDEX 203 174 309 305 - MM_INDEX 308 298 303 + MM_INDEX 180 181 175 176 + MM_INDEX 182 178 177 179 + MM_INDEX 148 150 184 188 + MM_INDEX 183 211 172 143 + MM_INDEX 170 173 209 54 + MM_INDEX 52 48 171 337 + MM_INDEX 306 208 212 213 + MM_INDEX 203 174 309 305 + MM_INDEX 308 298 303 &END QM_KIND - # Link - &LINK - LINK_TYPE IMOMM - QM_INDEX 54 - MM_INDEX 83 - ALPHA_IMOMM 1.5684077 - &END LINK - &LINK - LINK_TYPE IMOMM - QM_INDEX 52 - MM_INDEX 53 - ALPHA_IMOMM 1.5684077 - &END LINK - &LINK - LINK_TYPE IMOMM - QM_INDEX 52 - MM_INDEX 47 - ALPHA_IMOMM 1.5684077 - &END LINK - &LINK - LINK_TYPE IMOMM - QM_INDEX 48 - MM_INDEX 43 - ALPHA_IMOMM 1.5684077 - &END LINK - &LINK - LINK_TYPE IMOMM - QM_INDEX 212 - MM_INDEX 214 - ALPHA_IMOMM 1.5684077 - &END LINK - &LINK - LINK_TYPE IMOMM - QM_INDEX 212 - MM_INDEX 207 - ALPHA_IMOMM 1.5684077 - &END LINK - &LINK - LINK_TYPE IMOMM - QM_INDEX 172 - MM_INDEX 167 - ALPHA_IMOMM 1.5684077 - &END LINK - &LINK - LINK_TYPE IMOMM - QM_INDEX 172 - MM_INDEX 168 - ALPHA_IMOMM 1.5684077 - &END LINK - &LINK - LINK_TYPE IMOMM - QM_INDEX 174 - MM_INDEX 329 - ALPHA_IMOMM 1.5684077 - &END LINK - &LINK - LINK_TYPE IMOMM - QM_INDEX 173 - MM_INDEX 169 - ALPHA_IMOMM 1.5684077 - &END LINK - &LINK - LINK_TYPE IMOMM - QM_INDEX 143 - MM_INDEX 138 - ALPHA_IMOMM 1.5684077 - &END LINK - &LINK - LINK_TYPE IMOMM - QM_INDEX 170 - MM_INDEX 46 - ALPHA_IMOMM 1.5684077 - &END LINK - &LINK - LINK_TYPE IMOMM - QM_INDEX 203 - MM_INDEX 205 - ALPHA_IMOMM 1.5684077 - &END LINK - &LINK - LINK_TYPE IMOMM - QM_INDEX 183 - MM_INDEX 217 - ALPHA_IMOMM 1.5684077 - &END LINK - &LINK - LINK_TYPE IMOMM - QM_INDEX 213 - MM_INDEX 210 - ALPHA_IMOMM 1.5684077 - &END LINK - &LINK - LINK_TYPE IMOMM - QM_INDEX 209 - MM_INDEX 80 - ALPHA_IMOMM 1.5684077 - &END LINK - &LINK - LINK_TYPE IMOMM - QM_INDEX 208 - MM_INDEX 330 - ALPHA_IMOMM 1.5684077 - &END LINK - &LINK - LINK_TYPE IMOMM - QM_INDEX 337 - MM_INDEX 341 - ALPHA_IMOMM 1.5684077 - &END LINK - &LINK - LINK_TYPE IMOMM - QM_INDEX 211 - MM_INDEX 216 - ALPHA_IMOMM 1.5684077 - &END LINK - &LINK - LINK_TYPE IMOMM - QM_INDEX 188 - MM_INDEX 190 - ALPHA_IMOMM 1.5684077 - &END LINK - &LINK - LINK_TYPE IMOMM - QM_INDEX 188 - MM_INDEX 189 - ALPHA_IMOMM 1.5684077 - &END LINK - &LINK - LINK_TYPE IMOMM - QM_INDEX 148 - MM_INDEX 144 - ALPHA_IMOMM 1.5684077 - &END LINK - &LINK - LINK_TYPE IMOMM - QM_INDEX 148 - MM_INDEX 149 - ALPHA_IMOMM 1.5684077 - &END LINK - &LINK - LINK_TYPE IMOMM - QM_INDEX 298 - MM_INDEX 301 - ALPHA_IMOMM 1.5684077 - &END LINK - &LINK - LINK_TYPE IMOMM - QM_INDEX 303 - MM_INDEX 331 - ALPHA_IMOMM 1.5684077 - &END LINK - &LINK - LINK_TYPE IMOMM - QM_INDEX 184 - MM_INDEX 313 - ALPHA_IMOMM 1.5684077 - &END LINK - &LINK - LINK_TYPE IMOMM - QM_INDEX 178 - MM_INDEX 56 - ALPHA_IMOMM 1.5684077 - &END LINK - &LINK - LINK_TYPE IMOMM - QM_INDEX 308 - MM_INDEX 310 - ALPHA_IMOMM 1.5684077 - &END LINK - &LINK - LINK_TYPE IMOMM - QM_INDEX 150 - MM_INDEX 274 - ALPHA_IMOMM 1.5684077 - &END LINK - &LINK - LINK_TYPE IMOMM - QM_INDEX 309 - MM_INDEX 307 - ALPHA_IMOMM 1.5684077 - &END LINK - &LINK - LINK_TYPE IMOMM - QM_INDEX 308 - MM_INDEX 304 - ALPHA_IMOMM 1.5684077 - &END LINK - &LINK - LINK_TYPE IMOMM - QM_INDEX 306 - MM_INDEX 311 - ALPHA_IMOMM 1.5684077 - &END LINK - &LINK - LINK_TYPE IMOMM - QM_INDEX 305 - MM_INDEX 271 - ALPHA_IMOMM 1.5684077 - &END LINK - &LINK - LINK_TYPE IMOMM - QM_INDEX 171 - MM_INDEX 142 - ALPHA_IMOMM 1.5684077 - &END LINK - &LINK - LINK_TYPE IMOMM - QM_INDEX 179 - MM_INDEX 151 - ALPHA_IMOMM 1.5684077 - &END LINK - &LINK - LINK_TYPE IMOMM - QM_INDEX 177 - MM_INDEX 22 - ALPHA_IMOMM 1.5684077 - &END LINK - # Fine Link + # Fine Link &END QMMM &SUBSYS &CELL - A 21.7236 0. 0. - B 0. 21.7236 0. - C 0. 0. 21.7236 + A 21.7236 0. 0. + B 0. 21.7236 0. + C 0. 0. 21.7236 &END CELL &COORD -Si 0.000000 0.000000 0.000000 -Si 0.000000 2.715450 2.715450 -Si 2.715450 0.000000 2.715450 -Si 2.715450 2.715450 0.000000 -Si 1.357725 1.357725 1.357725 -Si 4.073175 4.073175 1.357725 -Si 1.357725 4.073175 4.073175 -Si 4.073175 1.357725 4.073175 -Si 0.000000 0.000000 5.430900 -Si 0.000000 2.715450 8.146350 -Si 2.715450 0.000000 8.146350 -Si 2.715450 2.715450 5.430900 -Si 1.357725 1.357725 6.788625 -Si 4.073175 4.073175 6.788625 -Si 1.357725 4.073175 9.504075 -Si 4.073175 1.357725 9.504075 -Si 0.000000 0.000000 10.861800 -Si 0.000000 2.715450 13.577250 -Si 2.715450 0.000000 13.577250 -Si 2.715450 2.715450 10.861800 -Si 1.357725 1.357725 12.219525 -Si 4.073175 4.073175 12.219525 -Si 1.357725 4.073175 14.934975 -Si 4.073175 1.357725 14.934975 -Si 0.000000 0.000000 16.292700 -Si 0.000000 2.715450 19.008150 -Si 2.715450 0.000000 19.008150 -Si 2.715450 2.715450 16.292700 -Si 1.357725 1.357725 17.650425 -Si 4.073175 4.073175 17.650425 -Si 1.357725 4.073175 20.365875 -Si 4.073175 1.357725 20.365875 -Si 0.000000 5.430900 0.000000 -Si 0.000000 8.146350 2.715450 -Si 2.715450 5.430900 2.715450 -Si 2.715450 8.146350 0.000000 -Si 1.357725 6.788625 1.357725 -Si 4.073175 9.504075 1.357725 -Si 1.357725 9.504075 4.073175 -Si 4.073175 6.788625 4.073175 -Si 0.000000 5.430900 5.430900 -Si 0.000000 8.146350 8.146350 -Si 2.715450 5.430900 8.146350 -Si 2.715450 8.146350 5.430900 -Si 1.357725 6.788625 6.788625 -Si 4.073175 9.504075 6.788625 -Si 1.357725 9.504075 9.504075 -Si 4.073175 6.788625 9.504075 -Si 0.000000 5.430900 10.861800 -Si 0.000000 8.146350 13.577250 -Si 2.715450 5.430900 13.577250 -Si 2.715450 8.146350 10.861800 -Si 1.357725 6.788625 12.219525 -Si 4.073175 9.504075 12.219525 -Si 1.357725 9.504075 14.934975 -Si 4.073175 6.788625 14.934975 -Si 0.000000 5.430900 16.292700 -Si 0.000000 8.146350 19.008150 -Si 2.715450 5.430900 19.008150 -Si 2.715450 8.146350 16.292700 -Si 1.357725 6.788625 17.650425 -Si 4.073175 9.504075 17.650425 -Si 1.357725 9.504075 20.365875 -Si 4.073175 6.788625 20.365875 -Si 0.000000 10.861800 0.000000 -Si 0.000000 13.577250 2.715450 -Si 2.715450 10.861800 2.715450 -Si 2.715450 13.577250 0.000000 -Si 1.357725 12.219525 1.357725 -Si 4.073175 14.934975 1.357725 -Si 1.357725 14.934975 4.073175 -Si 4.073175 12.219525 4.073175 -Si 0.000000 10.861800 5.430900 -Si 0.000000 13.577250 8.146350 -Si 2.715450 10.861800 8.146350 -Si 2.715450 13.577250 5.430900 -Si 1.357725 12.219525 6.788625 -Si 4.073175 14.934975 6.788625 -Si 1.357725 14.934975 9.504075 -Si 4.073175 12.219525 9.504075 -Si 0.000000 10.861800 10.861800 -Si 0.000000 13.577250 13.577250 -Si 2.715450 10.861800 13.577250 -Si 2.715450 13.577250 10.861800 -Si 1.357725 12.219525 12.219525 -Si 4.073175 14.934975 12.219525 -Si 1.357725 14.934975 14.934975 -Si 4.073175 12.219525 14.934975 -Si 0.000000 10.861800 16.292700 -Si 0.000000 13.577250 19.008150 -Si 2.715450 10.861800 19.008150 -Si 2.715450 13.577250 16.292700 -Si 1.357725 12.219525 17.650425 -Si 4.073175 14.934975 17.650425 -Si 1.357725 14.934975 20.365875 -Si 4.073175 12.219525 20.365875 -Si 0.000000 16.292700 0.000000 -Si 0.000000 19.008150 2.715450 -Si 2.715450 16.292700 2.715450 -Si 2.715450 19.008150 0.000000 -Si 1.357725 17.650425 1.357725 -Si 4.073175 20.365875 1.357725 -Si 1.357725 20.365875 4.073175 -Si 4.073175 17.650425 4.073175 -Si 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9.504075 12.219525 + Si 17.650425 9.504075 14.934975 + Si 20.365875 6.788625 14.934975 + Si 16.292700 5.430900 16.292700 + Si 16.292700 8.146350 19.008150 + Si 19.008150 5.430900 19.008150 + Si 19.008150 8.146350 16.292700 + Si 17.650425 6.788625 17.650425 + Si 20.365875 9.504075 17.650425 + Si 17.650425 9.504075 20.365875 + Si 20.365875 6.788625 20.365875 + Si 16.292700 10.861800 0.000000 + Si 16.292700 13.577250 2.715450 + Si 19.008150 10.861800 2.715450 + Si 19.008150 13.577250 0.000000 + Si 17.650425 12.219525 1.357725 + Si 20.365875 14.934975 1.357725 + Si 17.650425 14.934975 4.073175 + Si 20.365875 12.219525 4.073175 + Si 16.292700 10.861800 5.430900 + Si 16.292700 13.577250 8.146350 + Si 19.008150 10.861800 8.146350 + Si 19.008150 13.577250 5.430900 + Si 17.650425 12.219525 6.788625 + Si 20.365875 14.934975 6.788625 + Si 17.650425 14.934975 9.504075 + Si 20.365875 12.219525 9.504075 + Si 16.292700 10.861800 10.861800 + Si 16.292700 13.577250 13.577250 + Si 19.008150 10.861800 13.577250 + Si 19.008150 13.577250 10.861800 + Si 17.650425 12.219525 12.219525 + Si 20.365875 14.934975 12.219525 + Si 17.650425 14.934975 14.934975 + Si 20.365875 12.219525 14.934975 + Si 16.292700 10.861800 16.292700 + Si 16.292700 13.577250 19.008150 + Si 19.008150 10.861800 19.008150 + Si 19.008150 13.577250 16.292700 + Si 17.650425 12.219525 17.650425 + Si 20.365875 14.934975 17.650425 + Si 17.650425 14.934975 20.365875 + Si 20.365875 12.219525 20.365875 + Si 16.292700 16.292700 0.000000 + Si 16.292700 19.008150 2.715450 + Si 19.008150 16.292700 2.715450 + Si 19.008150 19.008150 0.000000 + Si 17.650425 17.650425 1.357725 + Si 20.365875 20.365875 1.357725 + Si 17.650425 20.365875 4.073175 + Si 20.365875 17.650425 4.073175 + Si 16.292700 16.292700 5.430900 + Si 16.292700 19.008150 8.146350 + Si 19.008150 16.292700 8.146350 + Si 19.008150 19.008150 5.430900 + Si 17.650425 17.650425 6.788625 + Si 20.365875 20.365875 6.788625 + Si 17.650425 20.365875 9.504075 + Si 20.365875 17.650425 9.504075 + Si 16.292700 16.292700 10.861800 + Si 16.292700 19.008150 13.577250 + Si 19.008150 16.292700 13.577250 + Si 19.008150 19.008150 10.861800 + Si 17.650425 17.650425 12.219525 + Si 20.365875 20.365875 12.219525 + Si 17.650425 20.365875 14.934975 + Si 20.365875 17.650425 14.934975 + Si 16.292700 16.292700 16.292700 + Si 16.292700 19.008150 19.008150 + Si 19.008150 16.292700 19.008150 + Si 19.008150 19.008150 16.292700 + Si 17.650425 17.650425 17.650425 + Si 20.365875 20.365875 17.650425 + Si 17.650425 20.365875 20.365875 + Si 20.365875 17.650425 20.365875 &END COORD &PRINT &ATOMIC_COORDINATES - &END + &END ATOMIC_COORDINATES &INTERATOMIC_DISTANCES OFF - &END - &END + &END INTERATOMIC_DISTANCES + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Si_tersoff_qmmm - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &PRINT - &FORCES OFF - &END FORCES - &VELOCITIES OFF - &END - &RESTART OFF - &END - &RESTART_HISTORY OFF - &END - &END - &MD - ENSEMBLE NVE - STEPS 3 - TIMESTEP 1.0 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QMMM/SE/regtest_2/nh3_g4x6_excl_mm.inp b/tests/QMMM/SE/regtest_2/nh3_g4x6_excl_mm.inp index d887daec31..311f076cae 100644 --- a/tests/QMMM/SE/regtest_2/nh3_g4x6_excl_mm.inp +++ b/tests/QMMM/SE/regtest_2/nh3_g4x6_excl_mm.inp @@ -1,3 +1,27 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT nh3_g4x6_excl_mm + RUN_TYPE md +&END GLOBAL + +&MOTION + &CONSTRAINT + CONSTRAINT_INIT T + &G4X6 + ATOMS 1 2 3 4 + DISTANCES 1.9275 1.9275 1.9275 3.1483 3.1483 3.1483 + EXCLUDE_MM + MOLNAME MOL01 + &END G4X6 + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 20 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -10,74 +34,52 @@ SCF_GUESS ATOMIC &END SCF &END DFT + &MM + &FORCEFIELD + PARMTYPE CHM + PARM_FILE_NAME ../../../Fist/sample_pot/nh3.pot + &END FORCEFIELD + &POISSON + &EWALD + ALPHA .44 + EWALD_TYPE spme + GMAX 30 + O_SPLINE 6 + &END EWALD + &END POISSON + &END MM &QMMM CENTER SETUP_ONLY + ECOUPL NONE &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL NONE &QM_KIND H MM_INDEX 2 3 4 &END QM_KIND &QM_KIND N MM_INDEX 1 &END QM_KIND - &END - &MM - &FORCEFIELD - parm_file_name ../../../Fist/sample_pot/nh3.pot - parmtype CHM - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA .44 - GMAX 30 - O_SPLINE 6 - &END EWALD - &END POISSON - &END MM + &END QMMM &SUBSYS &CELL ABC 10.0 10.0 10.0 &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/NH3.pdb - COORDINATE pdb - CONNECTIVITY MOL_SET - &MOL_SET - &MOLECULE - NMOL 2 - CONN_FILE_NAME ../../../Fist/sample_psf/nh3.psf - CONNECTIVITY UPSF - &END - &END - &END TOPOLOGY &PRINT &MOLECULES - &END - &END + &END MOLECULES + &END PRINT + &TOPOLOGY + CONNECTIVITY MOL_SET + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/NH3.pdb + &MOL_SET + &MOLECULE + CONNECTIVITY UPSF + CONN_FILE_NAME ../../../Fist/sample_psf/nh3.psf + NMOL 2 + &END MOLECULE + &END MOL_SET + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT nh3_g4x6_excl_mm - RUN_TYPE md - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &CONSTRAINT - CONSTRAINT_INIT T - &G4X6 - DISTANCES 1.9275 1.9275 1.9275 3.1483 3.1483 3.1483 - MOLNAME MOL01 - ATOMS 1 2 3 4 - EXCLUDE_MM - &END G4X6 - &END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 20 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/QMMM/SE/regtest_2/nh3_g4x6_excl_qm.inp b/tests/QMMM/SE/regtest_2/nh3_g4x6_excl_qm.inp index 77a77d3a6d..fd4706f5be 100644 --- a/tests/QMMM/SE/regtest_2/nh3_g4x6_excl_qm.inp +++ b/tests/QMMM/SE/regtest_2/nh3_g4x6_excl_qm.inp @@ -1,3 +1,27 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT nh3_g4x6_excl_qm + RUN_TYPE md +&END GLOBAL + +&MOTION + &CONSTRAINT + CONSTRAINT_INIT T + &G4X6 + ATOMS 1 2 3 4 + DISTANCES 1.9275 1.9275 1.9275 3.1483 3.1483 3.1483 + EXCLUDE_QM + MOLNAME MOL01 + &END G4X6 + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 20 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -10,74 +34,52 @@ SCF_GUESS ATOMIC &END SCF &END DFT + &MM + &FORCEFIELD + PARMTYPE CHM + PARM_FILE_NAME ../../../Fist/sample_pot/nh3.pot + &END FORCEFIELD + &POISSON + &EWALD + ALPHA .44 + EWALD_TYPE spme + GMAX 30 + O_SPLINE 6 + &END EWALD + &END POISSON + &END MM &QMMM CENTER SETUP_ONLY + ECOUPL NONE &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL NONE &QM_KIND H MM_INDEX 2 3 4 &END QM_KIND &QM_KIND N MM_INDEX 1 &END QM_KIND - &END - &MM - &FORCEFIELD - parm_file_name ../../../Fist/sample_pot/nh3.pot - parmtype CHM - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - ALPHA .44 - GMAX 30 - O_SPLINE 6 - &END EWALD - &END POISSON - &END MM + &END QMMM &SUBSYS &CELL ABC 10.0 10.0 10.0 &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/NH3.pdb - COORDINATE pdb - CONNECTIVITY MOL_SET - &MOL_SET - &MOLECULE - NMOL 2 - CONN_FILE_NAME ../../../Fist/sample_psf/nh3.psf - CONNECTIVITY UPSF - &END - &END - &END TOPOLOGY &PRINT &MOLECULES - &END - &END + &END MOLECULES + &END PRINT + &TOPOLOGY + CONNECTIVITY MOL_SET + COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/NH3.pdb + &MOL_SET + &MOLECULE + CONNECTIVITY UPSF + CONN_FILE_NAME ../../../Fist/sample_psf/nh3.psf + NMOL 2 + &END MOLECULE + &END MOL_SET + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT nh3_g4x6_excl_qm - RUN_TYPE md - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &CONSTRAINT - CONSTRAINT_INIT T - &G4X6 - DISTANCES 1.9275 1.9275 1.9275 3.1483 3.1483 3.1483 - MOLNAME MOL01 - ATOMS 1 2 3 4 - EXCLUDE_QM - &END G4X6 - &END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 20 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/QMMM/SE/regtest_2/water_colv_excl_mm.inp b/tests/QMMM/SE/regtest_2/water_colv_excl_mm.inp index 8028e004cb..42143d2e50 100644 --- a/tests/QMMM/SE/regtest_2/water_colv_excl_mm.inp +++ b/tests/QMMM/SE/regtest_2/water_colv_excl_mm.inp @@ -1,3 +1,26 @@ +&GLOBAL + PROJECT water_colv_excl_mm + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + CONSTRAINT_INIT T + &COLLECTIVE + COLVAR 1 + EXCLUDE_MM + MOLNAME WAT + TARGET 3.0 + &END COLLECTIVE + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 20 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -12,8 +35,8 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../../../Fist/sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../../../Fist/sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -25,61 +48,40 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 &END EWALD &END POISSON &END MM &QMMM + ECOUPL NONE &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL NONE &QM_KIND H MM_INDEX 2 3 &END QM_KIND &QM_KIND O MM_INDEX 1 &END QM_KIND - &END + &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL - &TOPOLOGY - COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb - COORDINATE pdb - &END TOPOLOGY - &PRINT - &MOLECULES - &END - &END &COLVAR &DISTANCE ATOMS 2 3 - &END - &END + &END DISTANCE + &END COLVAR + &PRINT + &MOLECULES + &END MOLECULES + &END PRINT + &TOPOLOGY + COORDINATE pdb + COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_colv_excl_mm - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - CONSTRAINT_INIT T - &COLLECTIVE - COLVAR 1 - TARGET 3.0 - MOLNAME WAT - EXCLUDE_MM - &END - &END - &MD - ENSEMBLE NVE - STEPS 20 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/QMMM/SE/regtest_2/water_colv_excl_qm.inp b/tests/QMMM/SE/regtest_2/water_colv_excl_qm.inp index 9f13fa7f2c..041e165e10 100644 --- a/tests/QMMM/SE/regtest_2/water_colv_excl_qm.inp +++ b/tests/QMMM/SE/regtest_2/water_colv_excl_qm.inp @@ -1,3 +1,26 @@ +&GLOBAL + PROJECT water_colv_excl_qm + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + CONSTRAINT_INIT T + &COLLECTIVE + COLVAR 1 + EXCLUDE_QM + MOLNAME WAT + TARGET 3.0 + &END COLLECTIVE + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 20 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -12,8 +35,8 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../../../Fist/sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../../../Fist/sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -25,61 +48,40 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 &END EWALD &END POISSON &END MM &QMMM + ECOUPL NONE &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL NONE &QM_KIND H MM_INDEX 2 3 &END QM_KIND &QM_KIND O MM_INDEX 1 &END QM_KIND - &END + &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL - &TOPOLOGY - COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb - COORDINATE pdb - &END TOPOLOGY - &PRINT - &MOLECULES - &END - &END &COLVAR &DISTANCE ATOMS 2 3 - &END - &END + &END DISTANCE + &END COLVAR + &PRINT + &MOLECULES + &END MOLECULES + &END PRINT + &TOPOLOGY + COORDINATE pdb + COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_colv_excl_qm - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - CONSTRAINT_INIT T - &COLLECTIVE - COLVAR 1 - TARGET 3.0 - MOLNAME WAT - EXCLUDE_QM - &END - &END - &MD - ENSEMBLE NVE - STEPS 20 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/QMMM/SE/regtest_2/water_fixd_excl_mm.inp b/tests/QMMM/SE/regtest_2/water_fixd_excl_mm.inp index 7af91a4480..bd93cc5dcf 100644 --- a/tests/QMMM/SE/regtest_2/water_fixd_excl_mm.inp +++ b/tests/QMMM/SE/regtest_2/water_fixd_excl_mm.inp @@ -1,3 +1,24 @@ +&GLOBAL + PROJECT water_fixd_excl_mm + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + CONSTRAINT_INIT T + &FIXED_ATOMS + EXCLUDE_MM + MOLNAME WAT + &END FIXED_ATOMS + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 20 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -12,8 +33,8 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../../../Fist/sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../../../Fist/sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -25,55 +46,36 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 &END EWALD &END POISSON &END MM &QMMM CENTER SETUP_ONLY + ECOUPL NONE &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL NONE &QM_KIND H MM_INDEX 2 3 &END QM_KIND &QM_KIND O MM_INDEX 1 &END QM_KIND - &END + &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL - &TOPOLOGY - COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb - COORDINATE pdb - &END TOPOLOGY &PRINT &MOLECULES - &END - &END + &END MOLECULES + &END PRINT + &TOPOLOGY + COORDINATE pdb + COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_fixd_excl_mm - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - CONSTRAINT_INIT T - &FIXED_ATOMS - MOLNAME WAT - EXCLUDE_MM - &END - &END - &MD - ENSEMBLE NVE - STEPS 20 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/QMMM/SE/regtest_2/water_fixd_excl_qm.inp b/tests/QMMM/SE/regtest_2/water_fixd_excl_qm.inp index c68de1a9df..a05da6de7d 100644 --- a/tests/QMMM/SE/regtest_2/water_fixd_excl_qm.inp +++ b/tests/QMMM/SE/regtest_2/water_fixd_excl_qm.inp @@ -1,3 +1,24 @@ +&GLOBAL + PROJECT water_fixd_excl_qm + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + CONSTRAINT_INIT T + &FIXED_ATOMS + EXCLUDE_QM + MOLNAME WAT + &END FIXED_ATOMS + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 20 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -12,8 +33,8 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../../../Fist/sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../../../Fist/sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -25,55 +46,36 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 &END EWALD &END POISSON &END MM &QMMM CENTER SETUP_ONLY + ECOUPL NONE &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL NONE &QM_KIND H MM_INDEX 2 3 &END QM_KIND &QM_KIND O MM_INDEX 1 &END QM_KIND - &END + &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL - &TOPOLOGY - COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb - COORDINATE pdb - &END TOPOLOGY &PRINT &MOLECULES - &END - &END + &END MOLECULES + &END PRINT + &TOPOLOGY + COORDINATE pdb + COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_fixd_excl_qm - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - CONSTRAINT_INIT T - &FIXED_ATOMS - MOLNAME WAT - EXCLUDE_QM - &END - &END - &MD - ENSEMBLE NVE - STEPS 20 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/QMMM/SE/regtest_2/water_g3x3_excl_mm.inp b/tests/QMMM/SE/regtest_2/water_g3x3_excl_mm.inp index 013e0c5b36..1bd6bbab3f 100644 --- a/tests/QMMM/SE/regtest_2/water_g3x3_excl_mm.inp +++ b/tests/QMMM/SE/regtest_2/water_g3x3_excl_mm.inp @@ -1,3 +1,26 @@ +&GLOBAL + PROJECT water_g3x3_excl_mm + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + CONSTRAINT_INIT T + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + EXCLUDE_MM + MOLNAME WAT + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 20 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -12,8 +35,8 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../../../Fist/sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../../../Fist/sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -25,56 +48,35 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 &END EWALD &END POISSON &END MM &QMMM + ECOUPL NONE &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL NONE &QM_KIND H MM_INDEX 2 3 &END QM_KIND &QM_KIND O MM_INDEX 1 &END QM_KIND - &END + &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL - &TOPOLOGY - COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb - COORDINATE pdb - &END TOPOLOGY &PRINT &MOLECULES - &END - &END + &END MOLECULES + &END PRINT + &TOPOLOGY + COORDINATE pdb + COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_g3x3_excl_mm - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - CONSTRAINT_INIT T - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLNAME WAT - ATOMS 1 2 3 - EXCLUDE_MM - &END G3X3 - &END - &MD - ENSEMBLE NVE - STEPS 20 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/QMMM/SE/regtest_2/water_g3x3_excl_qm.inp b/tests/QMMM/SE/regtest_2/water_g3x3_excl_qm.inp index c1e9f8afa9..12342ecb84 100644 --- a/tests/QMMM/SE/regtest_2/water_g3x3_excl_qm.inp +++ b/tests/QMMM/SE/regtest_2/water_g3x3_excl_qm.inp @@ -1,3 +1,26 @@ +&GLOBAL + PROJECT water_g3x3_excl_qm + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + CONSTRAINT_INIT T + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.8897268 1.8897268 3.0859239 + EXCLUDE_QM + MOLNAME WAT + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 20 + TEMPERATURE 298 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QMMM &DFT @@ -12,8 +35,8 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../../../Fist/sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../../../Fist/sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -25,56 +48,35 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 &END EWALD &END POISSON &END MM &QMMM + ECOUPL NONE &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL NONE &QM_KIND H MM_INDEX 2 3 &END QM_KIND &QM_KIND O MM_INDEX 1 &END QM_KIND - &END + &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL - &TOPOLOGY - COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb - COORDINATE pdb - &END TOPOLOGY &PRINT &MOLECULES - &END - &END + &END MOLECULES + &END PRINT + &TOPOLOGY + COORDINATE pdb + COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water_g3x3_excl_qm - RUN_TYPE MD -&END GLOBAL -&MOTION - &CONSTRAINT - CONSTRAINT_INIT T - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLNAME WAT - ATOMS 1 2 3 - EXCLUDE_QM - &END G3X3 - &END - &MD - ENSEMBLE NVE - STEPS 20 - TIMESTEP 0.5 - TEMPERATURE 298 - &END MD -&END MOTION diff --git a/tests/QMMM/xTB/regtest/epc_1.inp b/tests/QMMM/xTB/regtest/epc_1.inp index 71b8de4059..c1c4db3481 100644 --- a/tests/QMMM/xTB/regtest/epc_1.inp +++ b/tests/QMMM/xTB/regtest/epc_1.inp @@ -1,3 +1,9 @@ +&GLOBAL + PROJECT wdftb + RUN_TYPE ENERGY_FORCE + TRACE OFF +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -10,8 +16,8 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -23,36 +29,31 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 &END EWALD &END POISSON &END MM &QMMM + ECOUPL POINT_CHARGE &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL POINT_CHARGE &QM_KIND H MM_INDEX 2 3 &END QM_KIND &QM_KIND O MM_INDEX 1 &END QM_KIND - &END + &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_2.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_2.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT wdftb - RUN_TYPE ENERGY_FORCE - TRACE OFF -&END GLOBAL diff --git a/tests/QMMM/xTB/regtest/epc_2.inp b/tests/QMMM/xTB/regtest/epc_2.inp index 15f44a38fd..af721adead 100644 --- a/tests/QMMM/xTB/regtest/epc_2.inp +++ b/tests/QMMM/xTB/regtest/epc_2.inp @@ -1,3 +1,9 @@ +&GLOBAL + PROJECT wdftb + RUN_TYPE ENERGY_FORCE + TRACE OFF +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -10,8 +16,8 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -28,29 +34,24 @@ &END POISSON &END MM &QMMM + ECOUPL POINT_CHARGE &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL POINT_CHARGE &QM_KIND H MM_INDEX 2 3 &END QM_KIND &QM_KIND O MM_INDEX 1 &END QM_KIND - &END + &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_2.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_2.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT wdftb - RUN_TYPE ENERGY_FORCE - TRACE OFF -&END GLOBAL diff --git a/tests/QMMM/xTB/regtest/epc_3.inp b/tests/QMMM/xTB/regtest/epc_3.inp index 71b8de4059..c1c4db3481 100644 --- a/tests/QMMM/xTB/regtest/epc_3.inp +++ b/tests/QMMM/xTB/regtest/epc_3.inp @@ -1,3 +1,9 @@ +&GLOBAL + PROJECT wdftb + RUN_TYPE ENERGY_FORCE + TRACE OFF +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -10,8 +16,8 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -23,36 +29,31 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 &END EWALD &END POISSON &END MM &QMMM + ECOUPL POINT_CHARGE &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL POINT_CHARGE &QM_KIND H MM_INDEX 2 3 &END QM_KIND &QM_KIND O MM_INDEX 1 &END QM_KIND - &END + &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_2.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_2.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT wdftb - RUN_TYPE ENERGY_FORCE - TRACE OFF -&END GLOBAL diff --git a/tests/QMMM/xTB/regtest/epc_4.inp b/tests/QMMM/xTB/regtest/epc_4.inp index f1dd4dcc50..f83fd641b8 100644 --- a/tests/QMMM/xTB/regtest/epc_4.inp +++ b/tests/QMMM/xTB/regtest/epc_4.inp @@ -1,3 +1,9 @@ +&GLOBAL + PROJECT wdftb + RUN_TYPE ENERGY_FORCE + TRACE OFF +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -10,8 +16,8 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -23,22 +29,22 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 &END EWALD &END POISSON &END MM &QMMM + ECOUPL POINT_CHARGE &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL POINT_CHARGE &PERIODIC &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 &END EWALD &END POISSON @@ -49,19 +55,14 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - &END + &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_2.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_2.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT wdftb - RUN_TYPE ENERGY_FORCE - TRACE OFF -&END GLOBAL diff --git a/tests/QMMM/xTB/regtest/fdeb_1.inp b/tests/QMMM/xTB/regtest/fdeb_1.inp index f6076f1bbc..5050e38278 100644 --- a/tests/QMMM/xTB/regtest/fdeb_1.inp +++ b/tests/QMMM/xTB/regtest/fdeb_1.inp @@ -1,15 +1,27 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT test + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + EPS_NO_ERROR_CHECK 5.E-4 +&END DEBUG + &FORCE_EVAL METHOD QMMM &DFT &QS METHOD xTB &XTB - COULOMB_INTERACTION F - &END + COULOMB_INTERACTION F + &END XTB &END QS &SCF - SCF_GUESS MOPAC EPS_SCF 1.E-8 + SCF_GUESS MOPAC &END SCF &END DFT &MM @@ -34,40 +46,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE SPME ALPHA .44 + EWALD_TYPE SPME GMAX 42 &END EWALD &END POISSON &END MM &QMMM + CENTER SETUP_ONLY + ECOUPL COULOMB + NOCOMPATIBILITY &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL COULOMB - CENTER SETUP_ONLY - NOCOMPATIBILITY &MM_KIND H RADIUS 0.44 &END MM_KIND @@ -75,10 +87,10 @@ RADIUS 0.78 &END MM_KIND &QM_KIND H - MM_INDEX 2 3 + MM_INDEX 2 3 &END QM_KIND &QM_KIND O - MM_INDEX 1 + MM_INDEX 1 &END QM_KIND &END QMMM &SUBSYS @@ -86,27 +98,17 @@ ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.507990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.507990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &TOPOLOGY &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT test - PRINT_LEVEL LOW - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG - DEBUG_FORCES T - DEBUG_STRESS_TENSOR F - EPS_NO_ERROR_CHECK 5.E-4 -&END diff --git a/tests/QMMM/xTB/regtest/fdeb_2.inp b/tests/QMMM/xTB/regtest/fdeb_2.inp index c063ddedc1..00a1212ea0 100644 --- a/tests/QMMM/xTB/regtest/fdeb_2.inp +++ b/tests/QMMM/xTB/regtest/fdeb_2.inp @@ -1,3 +1,15 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT test + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + EPS_NO_ERROR_CHECK 5.E-4 +&END DEBUG + &FORCE_EVAL METHOD QMMM &DFT @@ -5,8 +17,8 @@ METHOD xTB &END QS &SCF - SCF_GUESS MOPAC EPS_SCF 1.E-8 + SCF_GUESS MOPAC &END SCF &END DFT &MM @@ -31,40 +43,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE SPME ALPHA .44 + EWALD_TYPE SPME GMAX 21 &END EWALD &END POISSON &END MM &QMMM + CENTER SETUP_ONLY + ECOUPL COULOMB + NOCOMPATIBILITY &CELL ABC 8.0 8.0 8.0 &END CELL - ECOUPL COULOMB - CENTER SETUP_ONLY - NOCOMPATIBILITY &MM_KIND H RADIUS 0.44 &END MM_KIND @@ -72,10 +84,10 @@ RADIUS 0.78 &END MM_KIND &QM_KIND H - MM_INDEX 2 3 + MM_INDEX 2 3 &END QM_KIND &QM_KIND O - MM_INDEX 1 + MM_INDEX 1 &END QM_KIND &END QMMM &SUBSYS @@ -83,27 +95,17 @@ ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.507990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.507990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &TOPOLOGY &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT test - PRINT_LEVEL LOW - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG - DEBUG_FORCES T - DEBUG_STRESS_TENSOR F - EPS_NO_ERROR_CHECK 5.E-4 -&END diff --git a/tests/QMMM/xTB/regtest/fdeb_3.inp b/tests/QMMM/xTB/regtest/fdeb_3.inp index c1ecc89379..05635746ac 100644 --- a/tests/QMMM/xTB/regtest/fdeb_3.inp +++ b/tests/QMMM/xTB/regtest/fdeb_3.inp @@ -1,11 +1,22 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT test + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F +&END DEBUG + &FORCE_EVAL METHOD QMMM &DFT &QS METHOD xTB &XTB - COULOMB_INTERACTION F - &END + COULOMB_INTERACTION F + &END XTB &END QS &SCF SCF_GUESS MOPAC @@ -33,40 +44,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE NONE ALPHA .44 + EWALD_TYPE NONE GMAX 21 &END EWALD &END POISSON &END MM &QMMM + CENTER SETUP_ONLY + ECOUPL POINT_CHARGE + NOCOMPATIBILITY &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL POINT_CHARGE - CENTER SETUP_ONLY - NOCOMPATIBILITY &MM_KIND H RADIUS 0.44 &END MM_KIND @@ -74,10 +85,10 @@ RADIUS 0.78 &END MM_KIND &QM_KIND H - MM_INDEX 2 3 + MM_INDEX 2 3 &END QM_KIND &QM_KIND O - MM_INDEX 1 + MM_INDEX 1 &END QM_KIND &END QMMM &SUBSYS @@ -85,26 +96,17 @@ ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.507990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.507990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &TOPOLOGY &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT test - PRINT_LEVEL LOW - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG - DEBUG_FORCES T - DEBUG_STRESS_TENSOR F -&END diff --git a/tests/QMMM/xTB/regtest/fdeb_4.inp b/tests/QMMM/xTB/regtest/fdeb_4.inp index e98091815d..ef9dc299e9 100644 --- a/tests/QMMM/xTB/regtest/fdeb_4.inp +++ b/tests/QMMM/xTB/regtest/fdeb_4.inp @@ -1,16 +1,28 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT test + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + EPS_NO_ERROR_CHECK 5.E-4 +&END DEBUG + &FORCE_EVAL METHOD QMMM &DFT &QS + EPS_DEFAULT 1.E-14 METHOD xTB &XTB - COULOMB_INTERACTION F - &END - EPS_DEFAULT 1.E-14 + COULOMB_INTERACTION F + &END XTB &END QS &SCF - SCF_GUESS MOPAC EPS_SCF 1.E-8 + SCF_GUESS MOPAC &END SCF &END DFT &MM @@ -35,40 +47,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE SPME ALPHA .44 + EWALD_TYPE SPME GMAX 42 &END EWALD &END POISSON &END MM &QMMM + CENTER SETUP_ONLY + ECOUPL POINT_CHARGE + NOCOMPATIBILITY &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL POINT_CHARGE - CENTER SETUP_ONLY - NOCOMPATIBILITY &MM_KIND H RADIUS 0.44 &END MM_KIND @@ -76,10 +88,10 @@ RADIUS 0.78 &END MM_KIND &QM_KIND H - MM_INDEX 2 3 + MM_INDEX 2 3 &END QM_KIND &QM_KIND O - MM_INDEX 1 + MM_INDEX 1 &END QM_KIND &END QMMM &SUBSYS @@ -87,27 +99,17 @@ ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.507990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.507990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &TOPOLOGY &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT test - PRINT_LEVEL LOW - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG - DEBUG_FORCES T - DEBUG_STRESS_TENSOR F - EPS_NO_ERROR_CHECK 5.E-4 -&END diff --git a/tests/QMMM/xTB/regtest/fdeb_5.inp b/tests/QMMM/xTB/regtest/fdeb_5.inp index 24d59c4eaf..4d3c279e34 100644 --- a/tests/QMMM/xTB/regtest/fdeb_5.inp +++ b/tests/QMMM/xTB/regtest/fdeb_5.inp @@ -1,3 +1,15 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT test + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + EPS_NO_ERROR_CHECK 5.E-4 +&END DEBUG + &FORCE_EVAL METHOD QMMM &DFT @@ -5,8 +17,8 @@ METHOD xTB &END QS &SCF - SCF_GUESS MOPAC EPS_SCF 1.E-8 + SCF_GUESS MOPAC &END SCF &END DFT &MM @@ -31,40 +43,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE NONE ALPHA .44 + EWALD_TYPE NONE GMAX 21 &END EWALD &END POISSON &END MM &QMMM + CENTER SETUP_ONLY + ECOUPL POINT_CHARGE + NOCOMPATIBILITY &CELL ABC 8.0 8.0 8.0 &END CELL - ECOUPL POINT_CHARGE - CENTER SETUP_ONLY - NOCOMPATIBILITY &MM_KIND H RADIUS 0.44 &END MM_KIND @@ -72,10 +84,10 @@ RADIUS 0.78 &END MM_KIND &QM_KIND H - MM_INDEX 2 3 + MM_INDEX 2 3 &END QM_KIND &QM_KIND O - MM_INDEX 1 + MM_INDEX 1 &END QM_KIND &END QMMM &SUBSYS @@ -83,27 +95,17 @@ ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.507990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.507990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &TOPOLOGY &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT test - PRINT_LEVEL LOW - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG - DEBUG_FORCES T - DEBUG_STRESS_TENSOR F - EPS_NO_ERROR_CHECK 5.E-4 -&END diff --git a/tests/QMMM/xTB/regtest/fdeb_6.inp b/tests/QMMM/xTB/regtest/fdeb_6.inp index 083a2acf33..a9809acfb2 100644 --- a/tests/QMMM/xTB/regtest/fdeb_6.inp +++ b/tests/QMMM/xTB/regtest/fdeb_6.inp @@ -1,3 +1,15 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT test + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + EPS_NO_ERROR_CHECK 5.E-4 +&END DEBUG + &FORCE_EVAL METHOD QMMM &DFT @@ -5,8 +17,8 @@ METHOD xTB &END QS &SCF - SCF_GUESS MOPAC EPS_SCF 1.E-8 + SCF_GUESS MOPAC &END SCF &END DFT &MM @@ -31,40 +43,40 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE SPME ALPHA .44 + EWALD_TYPE SPME GMAX 21 &END EWALD &END POISSON &END MM &QMMM + CENTER SETUP_ONLY + ECOUPL POINT_CHARGE + NOCOMPATIBILITY &CELL ABC 8.0 8.0 8.0 &END CELL - ECOUPL POINT_CHARGE - CENTER SETUP_ONLY - NOCOMPATIBILITY &MM_KIND H RADIUS 0.44 &END MM_KIND @@ -72,10 +84,10 @@ RADIUS 0.78 &END MM_KIND &QM_KIND H - MM_INDEX 2 3 + MM_INDEX 2 3 &END QM_KIND &QM_KIND O - MM_INDEX 1 + MM_INDEX 1 &END QM_KIND &END QMMM &SUBSYS @@ -83,27 +95,17 @@ ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.507990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.507990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &TOPOLOGY &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT test - PRINT_LEVEL LOW - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG - DEBUG_FORCES T - DEBUG_STRESS_TENSOR F - EPS_NO_ERROR_CHECK 5.E-4 -&END diff --git a/tests/QMMM/xTB/regtest/fdeb_7.inp b/tests/QMMM/xTB/regtest/fdeb_7.inp index 6135320253..ff2b1faeea 100644 --- a/tests/QMMM/xTB/regtest/fdeb_7.inp +++ b/tests/QMMM/xTB/regtest/fdeb_7.inp @@ -1,3 +1,15 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT test + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + EPS_NO_ERROR_CHECK 5.E-4 +&END DEBUG + &FORCE_EVAL METHOD QMMM &DFT @@ -5,8 +17,8 @@ METHOD xTB &END QS &SCF - SCF_GUESS MOPAC EPS_SCF 1.E-8 + SCF_GUESS MOPAC &END SCF &END DFT &MM @@ -31,60 +43,60 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE SPME ALPHA .44 + EWALD_TYPE SPME GMAX 21 &END EWALD &END POISSON &END MM &QMMM + CENTER SETUP_ONLY + ECOUPL POINT_CHARGE + NOCOMPATIBILITY &CELL ABC 8.0 8.0 8.0 &END CELL - ECOUPL POINT_CHARGE - CENTER SETUP_ONLY - NOCOMPATIBILITY - &PERIODIC - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA .44 - GMAX 21 - &END EWALD - &END POISSON - &END PERIODIC &MM_KIND H RADIUS 0.44 &END MM_KIND &MM_KIND O RADIUS 0.78 &END MM_KIND + &PERIODIC + &POISSON + &EWALD + ALPHA .44 + EWALD_TYPE SPME + GMAX 21 + &END EWALD + &END POISSON + &END PERIODIC &QM_KIND H - MM_INDEX 2 3 + MM_INDEX 2 3 &END QM_KIND &QM_KIND O - MM_INDEX 1 + MM_INDEX 1 &END QM_KIND &END QMMM &SUBSYS @@ -92,27 +104,17 @@ ABC 24.955 24.955 24.955 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.507990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.507990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &TOPOLOGY &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT test - PRINT_LEVEL LOW - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG - DEBUG_FORCES T - DEBUG_STRESS_TENSOR F - EPS_NO_ERROR_CHECK 5.E-4 -&END diff --git a/tests/QMMM/xTB/regtest/wdim_nonscc.inp b/tests/QMMM/xTB/regtest/wdim_nonscc.inp index 5d80b06145..2e3932a2ef 100644 --- a/tests/QMMM/xTB/regtest/wdim_nonscc.inp +++ b/tests/QMMM/xTB/regtest/wdim_nonscc.inp @@ -1,3 +1,9 @@ +&GLOBAL + PROJECT wdftb + RUN_TYPE ENERGY_FORCE + TRACE OFF +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -10,8 +16,8 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -23,36 +29,31 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 &END EWALD &END POISSON &END MM &QMMM + ECOUPL COULOMB &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL COULOMB &QM_KIND H MM_INDEX 2 3 &END QM_KIND &QM_KIND O MM_INDEX 1 &END QM_KIND - &END + &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_2.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_2.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT wdftb - RUN_TYPE ENERGY_FORCE - TRACE OFF -&END GLOBAL diff --git a/tests/QMMM/xTB/regtest/wdim_scc.inp b/tests/QMMM/xTB/regtest/wdim_scc.inp index 5d80b06145..2e3932a2ef 100644 --- a/tests/QMMM/xTB/regtest/wdim_scc.inp +++ b/tests/QMMM/xTB/regtest/wdim_scc.inp @@ -1,3 +1,9 @@ +&GLOBAL + PROJECT wdftb + RUN_TYPE ENERGY_FORCE + TRACE OFF +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -10,8 +16,8 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -23,36 +29,31 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 &END EWALD &END POISSON &END MM &QMMM + ECOUPL COULOMB &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL COULOMB &QM_KIND H MM_INDEX 2 3 &END QM_KIND &QM_KIND O MM_INDEX 1 &END QM_KIND - &END + &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_2.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_2.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT wdftb - RUN_TYPE ENERGY_FORCE - TRACE OFF -&END GLOBAL diff --git a/tests/QMMM/xTB/regtest/wdimmc_nonscc.inp b/tests/QMMM/xTB/regtest/wdimmc_nonscc.inp index 35ca5e0e09..4082ee445c 100644 --- a/tests/QMMM/xTB/regtest/wdimmc_nonscc.inp +++ b/tests/QMMM/xTB/regtest/wdimmc_nonscc.inp @@ -1,3 +1,9 @@ +&GLOBAL + PROJECT wdftb + RUN_TYPE ENERGY_FORCE + TRACE OFF +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -10,8 +16,8 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -23,36 +29,31 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 &END EWALD &END POISSON &END MM &QMMM + ECOUPL NONE &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL NONE &QM_KIND H MM_INDEX 2 3 &END QM_KIND &QM_KIND O MM_INDEX 1 &END QM_KIND - &END + &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_2.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_2.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT wdftb - RUN_TYPE ENERGY_FORCE - TRACE OFF -&END GLOBAL diff --git a/tests/QMMM/xTB/regtest/wdimmc_scc.inp b/tests/QMMM/xTB/regtest/wdimmc_scc.inp index 35ca5e0e09..4082ee445c 100644 --- a/tests/QMMM/xTB/regtest/wdimmc_scc.inp +++ b/tests/QMMM/xTB/regtest/wdimmc_scc.inp @@ -1,3 +1,9 @@ +&GLOBAL + PROJECT wdftb + RUN_TYPE ENERGY_FORCE + TRACE OFF +&END GLOBAL + &FORCE_EVAL METHOD QMMM &DFT @@ -10,8 +16,8 @@ &END DFT &MM &FORCEFIELD - parm_file_name ../sample_pot/water.pot - parmtype CHM + PARMTYPE CHM + PARM_FILE_NAME ../sample_pot/water.pot &CHARGE ATOM OT CHARGE -0.8476 @@ -23,36 +29,31 @@ &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 30 &END EWALD &END POISSON &END MM &QMMM + ECOUPL NONE &CELL ABC 6.0 6.0 6.0 &END CELL - ECOUPL NONE &QM_KIND H MM_INDEX 2 3 &END QM_KIND &QM_KIND O MM_INDEX 1 &END QM_KIND - &END + &END QMMM &SUBSYS &CELL ABC 24.955 24.955 24.955 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/water_2.pdb COORDINATE pdb + COORD_FILE_NAME ../sample_pdb/water_2.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT wdftb - RUN_TYPE ENERGY_FORCE - TRACE OFF -&END GLOBAL diff --git a/tests/QS/C.inp b/tests/QS/C.inp index 6d1e3f5920..d914b25381 100644 --- a/tests/QS/C.inp +++ b/tests/QS/C.inp @@ -1,6 +1,6 @@ &GLOBAL - PROJECT C PRINT_LEVEL LOW + PROJECT C &END GLOBAL &FORCE_EVAL @@ -39,20 +39,20 @@ &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &GRID_INFORMATION ON + &END GRID_INFORMATION + &END PRINT &SUBSYS &CELL ABC 12.0 12.0 12.0 &END CELL &COORD - C 0.000000 0.000000 0.000000 + C 0.000000 0.000000 0.000000 &END COORD &KIND C BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q4 &END KIND &END SUBSYS - &PRINT - &GRID_INFORMATION ON - &END - &END &END FORCE_EVAL diff --git a/tests/QS/regtest-LnPP2/cecl3.inp b/tests/QS/regtest-LnPP2/cecl3.inp index 36dabdc478..0d4a8b39ac 100644 --- a/tests/QS/regtest-LnPP2/cecl3.inp +++ b/tests/QS/regtest-LnPP2/cecl3.inp @@ -1,120 +1,121 @@ - &GLOBAL - PRINT_LEVEL LOW - PROJECT_NAME Ln - RUN_TYPE ENERGY - &END GLOBAL - &FORCE_EVAL - METHOD QS - &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT_LnPP2 - BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME LnPP2_POTENTIALS - CHARGE 0 - MULTIPLICITY 1 - &SCF +&GLOBAL + PRINT_LEVEL LOW + PROJECT_NAME Ln + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + METHOD QS + &DFT + BASIS_SET_FILE_NAME BASIS_MOLOPT_LnPP2 + BASIS_SET_FILE_NAME BASIS_MOLOPT + CHARGE 0 + MULTIPLICITY 1 + POTENTIAL_FILE_NAME LnPP2_POTENTIALS + &MGRID + CUTOFF 200 + NGRIDS 4 + &END MGRID + &QS + EPS_DEFAULT 1.0E-10 + &END QS + &SCF IGNORE_CONVERGENCE_FAILURE - MAX_SCF 10 - &OT T - MINIMIZER CG - LINESEARCH 2PNT - PRECONDITIONER FULL_ALL - &END OT - &END SCF - &QS - EPS_DEFAULT 1.0E-10 - &END QS - &MGRID - CUTOFF 200 - NGRIDS 4 - &END MGRID - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &END DFT - &SUBSYS - &CELL - A 1.0000000000000018E+01 0.0000000000000000E+00 0.0000000000000000E+00 - B 0.0000000000000000E+00 1.0000000000000018E+01 0.0000000000000000E+00 - C 0.0000000000000000E+00 0.0000000000000000E+00 1.0000000000000018E+01 - &END CELL - &COORD -Ce 0.000000 0.000000 0.002842 -Cl 0.000000 0.000000 -2.551676 -Cl 0.000000 -2.218125 1.273554 -Cl 0.000000 2.218125 1.273554 - &END COORD - &KIND Ce - BASIS_SET DZVP-MOLOPT-GTH-q11 - POTENTIAL GTH-PBE-q11 - &END KIND - &KIND Pr - BASIS_SET DZVP-MOLOPT-GTH-q11 - POTENTIAL GTH-PBE-q11 - &END KIND - &KIND Nd - BASIS_SET DZVP-MOLOPT-GTH-q11 - POTENTIAL GTH-PBE-q11 - &END KIND - &KIND Pm - BASIS_SET DZVP-MOLOPT-GTH-q11 - POTENTIAL GTH-PBE-q11 - &END KIND - &KIND Sm - BASIS_SET DZVP-MOLOPT-GTH-q11 - POTENTIAL GTH-PBE-q11 - &END KIND - &KIND Eu - BASIS_SET DZVP-MOLOPT-GTH-q11 - POTENTIAL GTH-PBE-q11 - &END KIND - &KIND Gd - BASIS_SET DZVP-MOLOPT-GTH-q11 - POTENTIAL GTH-PBE-q11 - &END KIND - &KIND Tb - BASIS_SET DZVP-MOLOPT-GTH-q11 - POTENTIAL GTH-PBE-q11 - &END KIND - &KIND Dy - BASIS_SET DZVP-MOLOPT-GTH-q11 - POTENTIAL GTH-PBE-q11 - &END KIND - &KIND Ho - BASIS_SET DZVP-MOLOPT-GTH-q11 - POTENTIAL GTH-PBE-q11 - &END KIND - &KIND Er - BASIS_SET DZVP-MOLOPT-GTH-q11 - POTENTIAL GTH-PBE-q11 - &END KIND - &KIND Tm - BASIS_SET DZVP-MOLOPT-GTH-q11 - POTENTIAL GTH-PBE-q11 - &END KIND - &KIND Yb - BASIS_SET DZVP-MOLOPT-GTH-q11 - POTENTIAL GTH-PBE-q11 - &END KIND - &KIND Lu - BASIS_SET DZVP-MOLOPT-GTH-q11 - POTENTIAL GTH-PBE-q11 - &END KIND - &KIND Cl - BASIS_SET TZV2P-MOLOPT-GTH - POTENTIAL_TYPE GTH - &POTENTIAL - 2 5 0 0 - 0.41014709847563 1 -6.37852110217338 - 2 - 0.33955269964986 2 15.21928658839746 -4.93452228977013 - 6.37068300920447 - 0.37848905310802 1 4.33859776816808 - &END POTENTIAL - &END KIND - &TOPOLOGY - &CENTER_COORDINATES T - &END - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + MAX_SCF 10 + &OT T + LINESEARCH 2PNT + MINIMIZER CG + PRECONDITIONER FULL_ALL + &END OT + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + A 1.0000000000000018E+01 0.0000000000000000E+00 0.0000000000000000E+00 + B 0.0000000000000000E+00 1.0000000000000018E+01 0.0000000000000000E+00 + C 0.0000000000000000E+00 0.0000000000000000E+00 1.0000000000000018E+01 + &END CELL + &COORD + Ce 0.000000 0.000000 0.002842 + Cl 0.000000 0.000000 -2.551676 + Cl 0.000000 -2.218125 1.273554 + Cl 0.000000 2.218125 1.273554 + &END COORD + &KIND Ce + BASIS_SET DZVP-MOLOPT-GTH-q11 + POTENTIAL GTH-PBE-q11 + &END KIND + &KIND Pr + BASIS_SET DZVP-MOLOPT-GTH-q11 + POTENTIAL 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GTH-PBE-q11 + &END KIND + &KIND Lu + BASIS_SET DZVP-MOLOPT-GTH-q11 + POTENTIAL GTH-PBE-q11 + &END KIND + &KIND Cl + BASIS_SET TZV2P-MOLOPT-GTH + POTENTIAL_TYPE GTH + &POTENTIAL + 2 5 0 0 + 0.41014709847563 1 -6.37852110217338 + 2 + 0.33955269964986 2 15.21928658839746 -4.93452228977013 + 6.37068300920447 + 0.37848905310802 1 4.33859776816808 + &END POTENTIAL + &END KIND + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-LnPP2/gdcl3.inp b/tests/QS/regtest-LnPP2/gdcl3.inp index 7cb89af7dd..66aabb0f1b 100644 --- a/tests/QS/regtest-LnPP2/gdcl3.inp +++ b/tests/QS/regtest-LnPP2/gdcl3.inp @@ -1,120 +1,121 @@ - &GLOBAL - PRINT_LEVEL LOW - PROJECT_NAME Ln - RUN_TYPE ENERGY - &END GLOBAL - &FORCE_EVAL - METHOD QS - &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT_LnPP2 - BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME LnPP2_POTENTIALS - CHARGE 0 - MULTIPLICITY 1 - &SCF +&GLOBAL + PRINT_LEVEL LOW + PROJECT_NAME Ln + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + METHOD QS + &DFT + BASIS_SET_FILE_NAME BASIS_MOLOPT_LnPP2 + BASIS_SET_FILE_NAME BASIS_MOLOPT + CHARGE 0 + MULTIPLICITY 1 + POTENTIAL_FILE_NAME LnPP2_POTENTIALS + &MGRID + CUTOFF 200 + NGRIDS 4 + &END MGRID + &QS + EPS_DEFAULT 1.E-10 + &END QS + &SCF IGNORE_CONVERGENCE_FAILURE - MAX_SCF 10 - &OT T - MINIMIZER CG - LINESEARCH 2PNT - PRECONDITIONER FULL_ALL - &END OT - &END SCF - &QS - EPS_DEFAULT 1.E-10 - &END QS - &MGRID - CUTOFF 200 - NGRIDS 4 - &END MGRID - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &END DFT - &SUBSYS - &CELL - A 1.0000000000000018E+01 0.0000000000000000E+00 0.0000000000000000E+00 - B 0.0000000000000000E+00 1.0000000000000018E+01 0.0000000000000000E+00 - C 0.0000000000000000E+00 0.0000000000000000E+00 1.0000000000000018E+01 - &END CELL - &COORD -Gd -0.000659 -0.000021 -0.187164 -Cl 0.925861 2.254355 0.188661 -Cl -2.414638 -0.326645 0.197150 -Cl 1.489286 -1.928497 0.190546 - &END COORD - &KIND Ce - 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&SCF +&GLOBAL + PRINT_LEVEL LOW + PROJECT_NAME Ln + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + METHOD QS + &DFT + BASIS_SET_FILE_NAME BASIS_MOLOPT_LnPP2 + BASIS_SET_FILE_NAME BASIS_MOLOPT + CHARGE 0 + MULTIPLICITY 1 + POTENTIAL_FILE_NAME LnPP2_POTENTIALS + &MGRID + CUTOFF 200 + NGRIDS 4 + &END MGRID + &QS + EPS_DEFAULT 1.E-10 + &END QS + &SCF IGNORE_CONVERGENCE_FAILURE - MAX_SCF 10 - &OT T - MINIMIZER CG - LINESEARCH 2PNT - PRECONDITIONER FULL_ALL - &END OT - &END SCF - &QS - EPS_DEFAULT 1.E-10 - &END QS - &MGRID - CUTOFF 200 - NGRIDS 4 - &END MGRID - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &END DFT - &SUBSYS - &CELL - A 1.0000000000000018E+01 0.0000000000000000E+00 0.0000000000000000E+00 - B 0.0000000000000000E+00 1.0000000000000018E+01 0.0000000000000000E+00 - C 0.0000000000000000E+00 0.0000000000000000E+00 1.0000000000000018E+01 - &END CELL - &COORD -Ho 0.000000 0.000000 0.012091 -Cl 0.000000 0.000000 -2.425115 -Cl 0.000000 2.133982 1.190602 -Cl 0.000000 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LnPP2_POTENTIALS - CHARGE 0 - MULTIPLICITY 1 - &SCF +&GLOBAL + PRINT_LEVEL LOW + PROJECT_NAME Ln + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + METHOD QS + &DFT + BASIS_SET_FILE_NAME BASIS_MOLOPT_LnPP2 + BASIS_SET_FILE_NAME BASIS_MOLOPT + CHARGE 0 + MULTIPLICITY 1 + POTENTIAL_FILE_NAME LnPP2_POTENTIALS + &MGRID + CUTOFF 200 + NGRIDS 4 + &END MGRID + &QS + EPS_DEFAULT 1.E-10 + &END QS + &SCF IGNORE_CONVERGENCE_FAILURE - MAX_SCF 10 - &OT T - MINIMIZER CG - LINESEARCH 2PNT - PRECONDITIONER FULL_ALL - &END OT - &END SCF - &QS - EPS_DEFAULT 1.E-10 - &END QS - &MGRID - CUTOFF 200 - NGRIDS 4 - &END MGRID - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &END DFT - &SUBSYS - &CELL - A 1.0000000000000018E+01 0.0000000000000000E+00 0.0000000000000000E+00 - B 0.0000000000000000E+00 1.0000000000000018E+01 0.0000000000000000E+00 - C 0.0000000000000000E+00 0.0000000000000000E+00 1.0000000000000018E+01 - &END CELL - &COORD -Lu -0.029614 -0.000715 0.000000 -Cl 0.182908 2.381815 0.000000 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100644 --- a/tests/QS/regtest-LnPP2/tmcl3.inp +++ b/tests/QS/regtest-LnPP2/tmcl3.inp @@ -1,120 +1,121 @@ - &GLOBAL - PRINT_LEVEL LOW - PROJECT_NAME Ln - RUN_TYPE ENERGY - &END GLOBAL - &FORCE_EVAL - METHOD QS - &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT_LnPP2 - BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME LnPP2_POTENTIALS - CHARGE 0 - MULTIPLICITY 1 - &SCF +&GLOBAL + PRINT_LEVEL LOW + PROJECT_NAME Ln + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + METHOD QS + &DFT + BASIS_SET_FILE_NAME BASIS_MOLOPT_LnPP2 + BASIS_SET_FILE_NAME BASIS_MOLOPT + CHARGE 0 + MULTIPLICITY 1 + POTENTIAL_FILE_NAME LnPP2_POTENTIALS + &MGRID + CUTOFF 200 + NGRIDS 4 + &END MGRID + &QS + EPS_DEFAULT 1.E-10 + &END QS + &SCF IGNORE_CONVERGENCE_FAILURE - MAX_SCF 10 - &OT T - MINIMIZER CG - LINESEARCH 2PNT - PRECONDITIONER FULL_ALL - &END OT - &END SCF - &QS - EPS_DEFAULT 1.E-10 - &END QS - &MGRID - CUTOFF 200 - NGRIDS 4 - &END MGRID - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &END DFT - &SUBSYS 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b/tests/QS/regtest-LnPP2/ybcl3.inp index feb33f3849..0fe769a51e 100644 --- a/tests/QS/regtest-LnPP2/ybcl3.inp +++ b/tests/QS/regtest-LnPP2/ybcl3.inp @@ -1,120 +1,121 @@ - &GLOBAL - PRINT_LEVEL LOW - PROJECT_NAME Ln - RUN_TYPE ENERGY - &END GLOBAL - &FORCE_EVAL - METHOD QS - &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT_LnPP2 - BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME LnPP2_POTENTIALS - CHARGE 0 - MULTIPLICITY 1 - &SCF +&GLOBAL + PRINT_LEVEL LOW + PROJECT_NAME Ln + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + METHOD QS + &DFT + BASIS_SET_FILE_NAME BASIS_MOLOPT_LnPP2 + BASIS_SET_FILE_NAME BASIS_MOLOPT + CHARGE 0 + MULTIPLICITY 1 + POTENTIAL_FILE_NAME LnPP2_POTENTIALS + &MGRID + CUTOFF 200 + NGRIDS 4 + &END MGRID + &QS + EPS_DEFAULT 1.E-10 + &END QS + &SCF IGNORE_CONVERGENCE_FAILURE - MAX_SCF 10 - &OT T - MINIMIZER CG - LINESEARCH 2PNT - PRECONDITIONER FULL_ALL - &END OT - &END SCF - &QS - EPS_DEFAULT 1.E-10 - &END QS - &MGRID - CUTOFF 200 - NGRIDS 4 - &END MGRID - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &END DFT - &SUBSYS - &CELL - A 1.0000000000000018E+01 0.0000000000000000E+00 0.0000000000000000E+00 - B 0.0000000000000000E+00 1.0000000000000018E+01 0.0000000000000000E+00 - C 0.0000000000000000E+00 0.0000000000000000E+00 1.0000000000000018E+01 - &END CELL - &COORD -Yb 0.000000 0.000000 -0.001264 -Cl 0.000000 0.000000 2.434343 -Cl 0.000000 -2.111699 -1.217306 -Cl 0.000000 2.111699 -1.217306 - &END COORD - &KIND Ce - BASIS_SET DZVP-MOLOPT-GTH-q11 - POTENTIAL GTH-PBE-q11 - &END KIND - &KIND Pr - BASIS_SET DZVP-MOLOPT-GTH-q11 - POTENTIAL GTH-PBE-q11 - &END KIND - &KIND Nd - BASIS_SET DZVP-MOLOPT-GTH-q11 - POTENTIAL GTH-PBE-q11 - &END KIND - &KIND Pm - BASIS_SET DZVP-MOLOPT-GTH-q11 - POTENTIAL GTH-PBE-q11 - &END KIND - &KIND Sm - BASIS_SET DZVP-MOLOPT-GTH-q11 - POTENTIAL GTH-PBE-q11 - &END KIND - &KIND Eu - BASIS_SET DZVP-MOLOPT-GTH-q11 - POTENTIAL GTH-PBE-q11 - &END KIND - &KIND Gd - BASIS_SET DZVP-MOLOPT-GTH-q11 - POTENTIAL GTH-PBE-q11 - &END KIND - &KIND Tb - BASIS_SET DZVP-MOLOPT-GTH-q11 - POTENTIAL GTH-PBE-q11 - &END KIND - &KIND Dy - BASIS_SET DZVP-MOLOPT-GTH-q11 - POTENTIAL GTH-PBE-q11 - &END KIND - &KIND Ho - BASIS_SET DZVP-MOLOPT-GTH-q11 - POTENTIAL GTH-PBE-q11 - &END KIND - &KIND Er - BASIS_SET DZVP-MOLOPT-GTH-q11 - POTENTIAL GTH-PBE-q11 - &END KIND - &KIND Tm - BASIS_SET DZVP-MOLOPT-GTH-q11 - POTENTIAL GTH-PBE-q11 - &END KIND - &KIND Yb - BASIS_SET DZVP-MOLOPT-GTH-q11 - POTENTIAL GTH-PBE-q11 - &END KIND - &KIND Lu - BASIS_SET DZVP-MOLOPT-GTH-q11 - POTENTIAL GTH-PBE-q11 - &END KIND - &KIND Cl - BASIS_SET TZV2P-MOLOPT-GTH - POTENTIAL_TYPE GTH - &POTENTIAL - 2 5 0 0 - 0.41014709847563 1 -6.37852110217338 - 2 - 0.33955269964986 2 15.21928658839746 -4.93452228977013 - 6.37068300920447 - 0.37848905310802 1 4.33859776816808 - &END POTENTIAL - &END KIND - &TOPOLOGY - &CENTER_COORDINATES T - &END - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL + MAX_SCF 10 + &OT T + LINESEARCH 2PNT + MINIMIZER CG + PRECONDITIONER FULL_ALL + &END OT + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + A 1.0000000000000018E+01 0.0000000000000000E+00 0.0000000000000000E+00 + B 0.0000000000000000E+00 1.0000000000000018E+01 0.0000000000000000E+00 + C 0.0000000000000000E+00 0.0000000000000000E+00 1.0000000000000018E+01 + &END CELL + &COORD + Yb 0.000000 0.000000 -0.001264 + Cl 0.000000 0.000000 2.434343 + Cl 0.000000 -2.111699 -1.217306 + Cl 0.000000 2.111699 -1.217306 + &END COORD + &KIND Ce + BASIS_SET DZVP-MOLOPT-GTH-q11 + POTENTIAL GTH-PBE-q11 + &END KIND + &KIND Pr + BASIS_SET DZVP-MOLOPT-GTH-q11 + POTENTIAL GTH-PBE-q11 + &END KIND + &KIND Nd + BASIS_SET DZVP-MOLOPT-GTH-q11 + POTENTIAL GTH-PBE-q11 + &END KIND + &KIND Pm + BASIS_SET DZVP-MOLOPT-GTH-q11 + POTENTIAL GTH-PBE-q11 + &END KIND + &KIND Sm + BASIS_SET DZVP-MOLOPT-GTH-q11 + POTENTIAL GTH-PBE-q11 + &END KIND + &KIND Eu + BASIS_SET DZVP-MOLOPT-GTH-q11 + POTENTIAL GTH-PBE-q11 + &END KIND + &KIND Gd + BASIS_SET DZVP-MOLOPT-GTH-q11 + POTENTIAL GTH-PBE-q11 + &END KIND + &KIND Tb + BASIS_SET DZVP-MOLOPT-GTH-q11 + POTENTIAL GTH-PBE-q11 + &END KIND + &KIND Dy + BASIS_SET DZVP-MOLOPT-GTH-q11 + POTENTIAL GTH-PBE-q11 + &END KIND + &KIND Ho + BASIS_SET DZVP-MOLOPT-GTH-q11 + POTENTIAL GTH-PBE-q11 + &END KIND + &KIND Er + BASIS_SET DZVP-MOLOPT-GTH-q11 + POTENTIAL GTH-PBE-q11 + &END KIND + &KIND Tm + BASIS_SET DZVP-MOLOPT-GTH-q11 + POTENTIAL GTH-PBE-q11 + &END KIND + &KIND Yb + BASIS_SET DZVP-MOLOPT-GTH-q11 + POTENTIAL GTH-PBE-q11 + &END KIND + &KIND Lu + BASIS_SET DZVP-MOLOPT-GTH-q11 + POTENTIAL GTH-PBE-q11 + &END KIND + &KIND Cl + BASIS_SET TZV2P-MOLOPT-GTH + POTENTIAL_TYPE GTH + &POTENTIAL + 2 5 0 0 + 0.41014709847563 1 -6.37852110217338 + 2 + 0.33955269964986 2 15.21928658839746 -4.93452228977013 + 6.37068300920447 + 0.37848905310802 1 4.33859776816808 + &END POTENTIAL + &END KIND + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-admm-1/CH3-BP-MO_DIAG.inp b/tests/QS/regtest-admm-1/CH3-BP-MO_DIAG.inp index d88274b44d..80a7f99066 100644 --- a/tests/QS/regtest-admm-1/CH3-BP-MO_DIAG.inp +++ b/tests/QS/regtest-admm-1/CH3-BP-MO_DIAG.inp @@ -1,55 +1,64 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH3-BP-MO_DIAG + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD MO_DIAG + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD MO_DIAG - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -58,10 +67,10 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.0000 1.0728 0.0000 -H 0.9291 -0.5364 0.0000 -H -0.9291 -0.5364 0.0000 + C 0.0000 0.0000 0.0000 + H 0.0000 1.0728 0.0000 + H 0.9291 -0.5364 0.0000 + H -0.9291 -0.5364 0.0000 &END COORD &KIND H BASIS_SET ORB TZV2P-MOLOPT-GTH @@ -72,14 +81,6 @@ H -0.9291 -0.5364 0.0000 BASIS_SET ORB TZV2P-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q4 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH3-BP-MO_DIAG - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-admm-1/CH3-BP-MO_NO_DIAG.inp b/tests/QS/regtest-admm-1/CH3-BP-MO_NO_DIAG.inp index 9ca21769ac..79d197cd05 100644 --- a/tests/QS/regtest-admm-1/CH3-BP-MO_NO_DIAG.inp +++ b/tests/QS/regtest-admm-1/CH3-BP-MO_NO_DIAG.inp @@ -1,55 +1,64 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH3-BP-MO_NO_DIAG + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD MO_NO_DIAG + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD MO_NO_DIAG - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -58,10 +67,10 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.0000 1.0728 0.0000 -H 0.9291 -0.5364 0.0000 -H -0.9291 -0.5364 0.0000 + C 0.0000 0.0000 0.0000 + H 0.0000 1.0728 0.0000 + H 0.9291 -0.5364 0.0000 + H -0.9291 -0.5364 0.0000 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH @@ -72,14 +81,6 @@ H -0.9291 -0.5364 0.0000 BASIS_SET TZV2P-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q4 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH3-BP-MO_NO_DIAG - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-admm-1/CH3-BP-NONE.inp b/tests/QS/regtest-admm-1/CH3-BP-NONE.inp index a3cdd2fdf2..2423d4bf5f 100644 --- a/tests/QS/regtest-admm-1/CH3-BP-NONE.inp +++ b/tests/QS/regtest-admm-1/CH3-BP-NONE.inp @@ -1,55 +1,64 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH3-BP-NONE + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD NONE - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -58,10 +67,10 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.0000 1.0728 0.0000 -H 0.9291 -0.5364 0.0000 -H -0.9291 -0.5364 0.0000 + C 0.0000 0.0000 0.0000 + H 0.0000 1.0728 0.0000 + H 0.9291 -0.5364 0.0000 + H -0.9291 -0.5364 0.0000 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH @@ -72,14 +81,6 @@ H -0.9291 -0.5364 0.0000 BASIS_SET TZV2P-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q4 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH3-BP-NONE - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-admm-1/CH3-BP-NONE_OT_OFF.inp b/tests/QS/regtest-admm-1/CH3-BP-NONE_OT_OFF.inp index 5fe93f3e30..91c9944dad 100644 --- a/tests/QS/regtest-admm-1/CH3-BP-NONE_OT_OFF.inp +++ b/tests/QS/regtest-admm-1/CH3-BP-NONE_OT_OFF.inp @@ -1,55 +1,64 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH3-BP-NONE_OT_OFF + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD NONE - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT OFF - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -58,10 +67,10 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.0000 1.0728 0.0000 -H 0.9291 -0.5364 0.0000 -H -0.9291 -0.5364 0.0000 + C 0.0000 0.0000 0.0000 + H 0.0000 1.0728 0.0000 + H 0.9291 -0.5364 0.0000 + H -0.9291 -0.5364 0.0000 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH @@ -72,14 +81,6 @@ H -0.9291 -0.5364 0.0000 BASIS_SET TZV2P-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q4 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH3-BP-NONE_OT_OFF - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-admm-1/CH3-BP-NO_CORR_GAPW.inp b/tests/QS/regtest-admm-1/CH3-BP-NO_CORR_GAPW.inp index 34bc731380..3d1e8601ba 100644 --- a/tests/QS/regtest-admm-1/CH3-BP-NO_CORR_GAPW.inp +++ b/tests/QS/regtest-admm-1/CH3-BP-NO_CORR_GAPW.inp @@ -1,56 +1,65 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH3-BP-NO_CORR_GAPW + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL LSD + POTENTIAL_FILE_NAME POTENTIAL + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC NONE + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GAPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD NONE - EXCH_CORRECTION_FUNC NONE - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GAPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -59,10 +68,10 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.0000 1.0728 0.0000 -H 0.9291 -0.5364 0.0000 -H -0.9291 -0.5364 0.0000 + C 0.0000 0.0000 0.0000 + H 0.0000 1.0728 0.0000 + H 0.9291 -0.5364 0.0000 + H -0.9291 -0.5364 0.0000 &END COORD &KIND H BASIS_SET Ahlrichs-def2-TZVP @@ -73,14 +82,6 @@ H -0.9291 -0.5364 0.0000 BASIS_SET Ahlrichs-def2-TZVP BASIS_SET AUX_FIT Ahlrichs-def2-SVP POTENTIAL ALL - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH3-BP-NO_CORR_GAPW - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-admm-1/CH3-BP-NO_CORR_GPW.inp b/tests/QS/regtest-admm-1/CH3-BP-NO_CORR_GPW.inp index 54893389f9..b158ef44af 100644 --- a/tests/QS/regtest-admm-1/CH3-BP-NO_CORR_GPW.inp +++ b/tests/QS/regtest-admm-1/CH3-BP-NO_CORR_GPW.inp @@ -1,56 +1,65 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH3-BP-NO_CORR_GPW + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC NONE + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD NONE - EXCH_CORRECTION_FUNC NONE - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -59,10 +68,10 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.0000 1.0728 0.0000 -H 0.9291 -0.5364 0.0000 -H -0.9291 -0.5364 0.0000 + C 0.0000 0.0000 0.0000 + H 0.0000 1.0728 0.0000 + H 0.9291 -0.5364 0.0000 + H -0.9291 -0.5364 0.0000 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH @@ -73,14 +82,6 @@ H -0.9291 -0.5364 0.0000 BASIS_SET TZV2P-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q4 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH3-BP-NO_CORR_GPW - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-admm-1/H2-admm-rtp.inp b/tests/QS/regtest-admm-1/H2-admm-rtp.inp index 6d41f93161..73492ab559 100644 --- a/tests/QS/regtest-admm-1/H2-admm-rtp.inp +++ b/tests/QS/regtest-admm-1/H2-admm-rtp.inp @@ -1,48 +1,70 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2-admm-rtp + RUN_TYPE RT_PROPAGATION +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP [au_t] 0.25 + &END MD + &PRINT + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION + &FORCE_EVAL METHOD QUICKSTEP &DFT - &REAL_TIME_PROPAGATION - MAX_ITER 5 - MAT_EXP TAYLOR - EPS_ITER 1.0E-9 - INITIAL_WFN SCF_WFN - &END BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM POTENTIAL_FILE_NAME POTENTIAL &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION ADMM_PURIFICATION_METHOD NONE - &END + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 &END MGRID &QS EPS_DEFAULT 1.0E-10 &END QS + &REAL_TIME_PROPAGATION + EPS_ITER 1.0E-9 + INITIAL_WFN SCF_WFN + MAT_EXP TAYLOR + MAX_ITER 5 + &END REAL_TIME_PROPAGATION &SCF + EPS_SCF 1.0E-3 MAX_SCF 60 - EPS_SCF 1.0E-3 SCF_GUESS ATOMIC - &OUTER_SCF - EPS_SCF 1.0E-3 - &END &OT ON ROTATION &END OT + &OUTER_SCF + EPS_SCF 1.0E-3 + &END OUTER_SCF &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 2.5 - &END + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL &SCREENING EPS_SCHWARZ 1.0E-14 - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -50,8 +72,8 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - H 6.000000 4.5000000 6.000000 - H 6.000000 1.5000000 6.000000 + H 6.000000 4.5000000 6.000000 + H 6.000000 1.5000000 6.000000 &END COORD &KIND H BASIS_SET DZVP-GTH-PBE @@ -60,23 +82,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2-admm-rtp - RUN_TYPE RT_PROPAGATION - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP [au_t] 0.25 - TEMPERATURE 300.0 - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/QS/regtest-admm-1/H2-admm-rtp_restart.inp b/tests/QS/regtest-admm-1/H2-admm-rtp_restart.inp index 55c6d1d035..9e068bb640 100644 --- a/tests/QS/regtest-admm-1/H2-admm-rtp_restart.inp +++ b/tests/QS/regtest-admm-1/H2-admm-rtp_restart.inp @@ -1,48 +1,74 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2-admm-rtp + RUN_TYPE RT_PROPAGATION +&END GLOBAL + +&EXT_RESTART + RESTART_FILE_NAME H2-admm-rtp-1.restart +&END EXT_RESTART + +&MOTION + &MD + ENSEMBLE NVE + STEPS 4 + TEMPERATURE 300.0 + TIMESTEP [au_t] 0.25 + &END MD + &PRINT + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION + &FORCE_EVAL METHOD QUICKSTEP &DFT - &REAL_TIME_PROPAGATION - MAX_ITER 5 - MAT_EXP TAYLOR - EPS_ITER 1.0E-9 - INITIAL_WFN SCF_WFN - &END BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM POTENTIAL_FILE_NAME POTENTIAL &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION ADMM_PURIFICATION_METHOD NONE - &END + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 &END MGRID &QS EPS_DEFAULT 1.0E-10 &END QS + &REAL_TIME_PROPAGATION + EPS_ITER 1.0E-9 + INITIAL_WFN SCF_WFN + MAT_EXP TAYLOR + MAX_ITER 5 + &END REAL_TIME_PROPAGATION &SCF + EPS_SCF 1.0E-3 MAX_SCF 60 - EPS_SCF 1.0E-3 SCF_GUESS ATOMIC - &OUTER_SCF - EPS_SCF 1.0E-3 - &END &OT ON ROTATION &END OT + &OUTER_SCF + EPS_SCF 1.0E-3 + &END OUTER_SCF &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 2.5 - &END + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL &SCREENING EPS_SCHWARZ 1.0E-14 - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -50,8 +76,8 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - H 6.000000 4.5000000 6.000000 - H 6.000000 1.5000000 6.000000 + H 6.000000 4.5000000 6.000000 + H 6.000000 1.5000000 6.000000 &END COORD &KIND H BASIS_SET DZVP-GTH-PBE @@ -60,26 +86,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2-admm-rtp - RUN_TYPE RT_PROPAGATION - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 4 - TIMESTEP [au_t] 0.25 - TEMPERATURE 300.0 - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 1 - &END - &END - &END -&END MOTION -&EXT_RESTART - RESTART_FILE_NAME H2-admm-rtp-1.restart -&END EXT_RESTART diff --git a/tests/QS/regtest-admm-1/H2O-admm-emd.inp b/tests/QS/regtest-admm-1/H2O-admm-emd.inp index b02f684e14..26b40b83c5 100644 --- a/tests/QS/regtest-admm-1/H2O-admm-emd.inp +++ b/tests/QS/regtest-admm-1/H2O-admm-emd.inp @@ -1,32 +1,46 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-hybrid-EMD + RUN_TYPE EHRENFEST_DYN +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP [au_t] 0.25 + &END MD +&END MOTION &FORCE_EVAL METHOD QUICKSTEP &DFT - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD NONE - &END - &REAL_TIME_PROPAGATION - MAX_ITER 7 - MAT_EXP ARNOLDI - PROPAGATOR ETRS - EXP_ACCURACY 1.0E-11 - EPS_ITER 1.0E-2 - INITIAL_WFN SCF_WFN - &END BASIS_SET_FILE_NAME BASIS_MOLOPT BASIS_SET_FILE_NAME BASIS_ADMM POTENTIAL_FILE_NAME POTENTIAL + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 &END MGRID - &QS - EPS_DEFAULT 1.0E-10 - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_DEFAULT 1.0E-10 + &END QS + &REAL_TIME_PROPAGATION + EPS_ITER 1.0E-2 + EXP_ACCURACY 1.0E-11 + INITIAL_WFN SCF_WFN + MAT_EXP ARNOLDI + MAX_ITER 7 + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE @@ -37,23 +51,23 @@ &END OT &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 50 + TREAT_FORCES_IN_CORE TRUE + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-10 EPS_SCHWARZ_FORCES 1.0E-10 SCREEN_ON_INITIAL_P FALSE - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - &MEMORY - MAX_MEMORY 50 - EPS_STORAGE_SCALING 0.1 - TREAT_FORCES_IN_CORE TRUE - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -62,32 +76,19 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET ORB DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE-q1 BASIS_SET AUX_FIT cFIT3 + POTENTIAL GTH-PBE-q1 &END KIND &KIND O BASIS_SET ORB DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE-q6 BASIS_SET AUX_FIT cFIT3 + POTENTIAL GTH-PBE-q6 &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-hybrid-EMD - RUN_TYPE EHRENFEST_DYN - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP [au_t] 0.25 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-admm-2/CH3-BP-CAUCHY.inp b/tests/QS/regtest-admm-2/CH3-BP-CAUCHY.inp index f93c12ad3f..ba414c84d2 100644 --- a/tests/QS/regtest-admm-2/CH3-BP-CAUCHY.inp +++ b/tests/QS/regtest-admm-2/CH3-BP-CAUCHY.inp @@ -1,55 +1,64 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH3-BP-CAUCHY + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD CAUCHY + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD CAUCHY - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -58,10 +67,10 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.0000 1.0728 0.0000 -H 0.9291 -0.5364 0.0000 -H -0.9291 -0.5364 0.0000 + C 0.0000 0.0000 0.0000 + H 0.0000 1.0728 0.0000 + H 0.9291 -0.5364 0.0000 + H -0.9291 -0.5364 0.0000 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH @@ -72,14 +81,6 @@ H -0.9291 -0.5364 0.0000 BASIS_SET TZV2P-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q4 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH3-BP-CAUCHY - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-admm-2/CH3-BP-CAUCHY_OT_OFF.inp b/tests/QS/regtest-admm-2/CH3-BP-CAUCHY_OT_OFF.inp index 58db9b3a72..34bd62c175 100644 --- a/tests/QS/regtest-admm-2/CH3-BP-CAUCHY_OT_OFF.inp +++ b/tests/QS/regtest-admm-2/CH3-BP-CAUCHY_OT_OFF.inp @@ -1,55 +1,64 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH3-BP-CAUCHY_OT_OFF + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD CAUCHY + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD CAUCHY - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT OFF - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -58,10 +67,10 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.0000 1.0728 0.0000 -H 0.9291 -0.5364 0.0000 -H -0.9291 -0.5364 0.0000 + C 0.0000 0.0000 0.0000 + H 0.0000 1.0728 0.0000 + H 0.9291 -0.5364 0.0000 + H -0.9291 -0.5364 0.0000 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH @@ -72,14 +81,6 @@ H -0.9291 -0.5364 0.0000 BASIS_SET TZV2P-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q4 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH3-BP-CAUCHY_OT_OFF - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-admm-2/CH3-BP-CAUCHY_SUBSPACE.inp b/tests/QS/regtest-admm-2/CH3-BP-CAUCHY_SUBSPACE.inp index 2e0f957663..5a7bc9c774 100644 --- a/tests/QS/regtest-admm-2/CH3-BP-CAUCHY_SUBSPACE.inp +++ b/tests/QS/regtest-admm-2/CH3-BP-CAUCHY_SUBSPACE.inp @@ -1,55 +1,64 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH3-BP-CAUCHY_SUBSPACE + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD CAUCHY_SUBSPACE + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD CAUCHY_SUBSPACE - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -58,10 +67,10 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.0000 1.0728 0.0000 -H 0.9291 -0.5364 0.0000 -H -0.9291 -0.5364 0.0000 + C 0.0000 0.0000 0.0000 + H 0.0000 1.0728 0.0000 + H 0.9291 -0.5364 0.0000 + H -0.9291 -0.5364 0.0000 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH @@ -72,14 +81,6 @@ H -0.9291 -0.5364 0.0000 BASIS_SET TZV2P-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q4 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH3-BP-CAUCHY_SUBSPACE - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-admm-2/CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp b/tests/QS/regtest-admm-2/CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp index 4681d0abf7..d4f9929af8 100644 --- a/tests/QS/regtest-admm-2/CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp +++ b/tests/QS/regtest-admm-2/CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp @@ -1,55 +1,64 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH3-BP-CAUCHY_SUBSPACE_OT_OFF + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD CAUCHY_SUBSPACE + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD CAUCHY_SUBSPACE - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT OFF - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -58,10 +67,10 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.0000 1.0728 0.0000 -H 0.9291 -0.5364 0.0000 -H -0.9291 -0.5364 0.0000 + C 0.0000 0.0000 0.0000 + H 0.0000 1.0728 0.0000 + H 0.9291 -0.5364 0.0000 + H -0.9291 -0.5364 0.0000 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH @@ -72,14 +81,6 @@ H -0.9291 -0.5364 0.0000 BASIS_SET TZV2P-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q4 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH3-BP-CAUCHY_SUBSPACE_OT_OFF - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-admm-2/CH4-BP-MO_DIAG.inp b/tests/QS/regtest-admm-2/CH4-BP-MO_DIAG.inp index 512dc1737c..78b48eecf6 100644 --- a/tests/QS/regtest-admm-2/CH4-BP-MO_DIAG.inp +++ b/tests/QS/regtest-admm-2/CH4-BP-MO_DIAG.inp @@ -1,54 +1,63 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH4-BP-MO_DIAG + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD MO_DIAG + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD MO_DIAG - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -57,11 +66,11 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 + C 0.0000 0.0000 0.0000 + H 0.6297 0.6297 0.6297 + H -0.6297 -0.6297 0.6297 + H -0.6297 0.6297 -0.6297 + H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH @@ -72,14 +81,6 @@ H 0.6297 -0.6297 -0.6297 BASIS_SET TZV2P-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q4 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH4-BP-MO_DIAG - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-admm-2/CH4-BP-MO_NO_DIAG.inp b/tests/QS/regtest-admm-2/CH4-BP-MO_NO_DIAG.inp index 25b0eba9b8..f535c63d5f 100644 --- a/tests/QS/regtest-admm-2/CH4-BP-MO_NO_DIAG.inp +++ b/tests/QS/regtest-admm-2/CH4-BP-MO_NO_DIAG.inp @@ -1,54 +1,63 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH4-BP-MO_NO_DIAG + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD MO_NO_DIAG + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD MO_NO_DIAG - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -57,11 +66,11 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 + C 0.0000 0.0000 0.0000 + H 0.6297 0.6297 0.6297 + H -0.6297 -0.6297 0.6297 + H -0.6297 0.6297 -0.6297 + H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH @@ -72,14 +81,6 @@ H 0.6297 -0.6297 -0.6297 BASIS_SET TZV2P-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q4 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH4-BP-MO_NO_DIAG - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-admm-2/CH4-BP-NONE.inp b/tests/QS/regtest-admm-2/CH4-BP-NONE.inp index 9034fe6138..a5c552398e 100644 --- a/tests/QS/regtest-admm-2/CH4-BP-NONE.inp +++ b/tests/QS/regtest-admm-2/CH4-BP-NONE.inp @@ -1,54 +1,63 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH4-BP-NONE + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD NONE - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -57,11 +66,11 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 + C 0.0000 0.0000 0.0000 + H 0.6297 0.6297 0.6297 + H -0.6297 -0.6297 0.6297 + H -0.6297 0.6297 -0.6297 + H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH @@ -72,14 +81,6 @@ H 0.6297 -0.6297 -0.6297 BASIS_SET TZV2P-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q4 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH4-BP-NONE - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-admm-3/CH4-BP-CAUCHY.inp b/tests/QS/regtest-admm-3/CH4-BP-CAUCHY.inp index ecbfc9d025..8ca4ae4fc4 100644 --- a/tests/QS/regtest-admm-3/CH4-BP-CAUCHY.inp +++ b/tests/QS/regtest-admm-3/CH4-BP-CAUCHY.inp @@ -1,54 +1,63 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH4-BP-CAUCHY + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD CAUCHY + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD CAUCHY - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -57,11 +66,11 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 + C 0.0000 0.0000 0.0000 + H 0.6297 0.6297 0.6297 + H -0.6297 -0.6297 0.6297 + H -0.6297 0.6297 -0.6297 + H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH @@ -72,14 +81,6 @@ H 0.6297 -0.6297 -0.6297 BASIS_SET TZV2P-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q4 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH4-BP-CAUCHY - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-admm-3/CH4-BP-CAUCHY_OT_OFF.inp b/tests/QS/regtest-admm-3/CH4-BP-CAUCHY_OT_OFF.inp index 5bd4d8d062..47f0855ff3 100644 --- a/tests/QS/regtest-admm-3/CH4-BP-CAUCHY_OT_OFF.inp +++ b/tests/QS/regtest-admm-3/CH4-BP-CAUCHY_OT_OFF.inp @@ -1,54 +1,63 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH4-BP-CAUCHY_OT_OFF + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD CAUCHY + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD CAUCHY - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT OFF - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -57,11 +66,11 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 + C 0.0000 0.0000 0.0000 + H 0.6297 0.6297 0.6297 + H -0.6297 -0.6297 0.6297 + H -0.6297 0.6297 -0.6297 + H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH @@ -72,14 +81,6 @@ H 0.6297 -0.6297 -0.6297 BASIS_SET TZV2P-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q4 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH4-BP-CAUCHY_OT_OFF - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-admm-3/CH4-BP-CAUCHY_SUBSPACE.inp b/tests/QS/regtest-admm-3/CH4-BP-CAUCHY_SUBSPACE.inp index 9a71e89a22..c9fd9851ee 100644 --- a/tests/QS/regtest-admm-3/CH4-BP-CAUCHY_SUBSPACE.inp +++ b/tests/QS/regtest-admm-3/CH4-BP-CAUCHY_SUBSPACE.inp @@ -1,54 +1,63 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH4-BP-CAUCHY_SUBSPACE + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD CAUCHY_SUBSPACE + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD CAUCHY_SUBSPACE - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -57,11 +66,11 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 + C 0.0000 0.0000 0.0000 + H 0.6297 0.6297 0.6297 + H -0.6297 -0.6297 0.6297 + H -0.6297 0.6297 -0.6297 + H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH @@ -72,14 +81,6 @@ H 0.6297 -0.6297 -0.6297 BASIS_SET TZV2P-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q4 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH4-BP-CAUCHY_SUBSPACE - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-admm-3/CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp b/tests/QS/regtest-admm-3/CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp index f8b89ca7ed..554a847e2e 100644 --- a/tests/QS/regtest-admm-3/CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp +++ b/tests/QS/regtest-admm-3/CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp @@ -1,54 +1,63 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH4-BP-CAUCHY_SUBSPACE_OT_OFF + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD CAUCHY_SUBSPACE + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD CAUCHY_SUBSPACE - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT OFF - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -57,11 +66,11 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 + C 0.0000 0.0000 0.0000 + H 0.6297 0.6297 0.6297 + H -0.6297 -0.6297 0.6297 + H -0.6297 0.6297 -0.6297 + H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH @@ -72,14 +81,6 @@ H 0.6297 -0.6297 -0.6297 BASIS_SET TZV2P-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q4 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH4-BP-CAUCHY_SUBSPACE_OT_OFF - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-admm-3/CH4-BP-NONE_OT_OFF.inp b/tests/QS/regtest-admm-3/CH4-BP-NONE_OT_OFF.inp index 68bbae2ba7..5acb62b871 100644 --- a/tests/QS/regtest-admm-3/CH4-BP-NONE_OT_OFF.inp +++ b/tests/QS/regtest-admm-3/CH4-BP-NONE_OT_OFF.inp @@ -1,54 +1,63 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH4-BP-NONE_OT_OFF + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD NONE - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT OFF - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -57,11 +66,11 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 + C 0.0000 0.0000 0.0000 + H 0.6297 0.6297 0.6297 + H -0.6297 -0.6297 0.6297 + H -0.6297 0.6297 -0.6297 + H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH @@ -72,14 +81,6 @@ H 0.6297 -0.6297 -0.6297 BASIS_SET TZV2P-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q4 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH4-BP-NONE_OT_OFF - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-admm-3/H2+-BLOCKED-PURIFY-FULL.inp b/tests/QS/regtest-admm-3/H2+-BLOCKED-PURIFY-FULL.inp index ae06ac20a3..1ef2a823d2 100644 --- a/tests/QS/regtest-admm-3/H2+-BLOCKED-PURIFY-FULL.inp +++ b/tests/QS/regtest-admm-3/H2+-BLOCKED-PURIFY-FULL.inp @@ -1,56 +1,65 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2+-BLOCKED-PURIFY-FULL + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS - LSD CHARGE +1 + LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD CAUCHY + BLOCK_LIST 1 + BLOCK_LIST 2 + METHOD BLOCKED_PROJECTION_PURIFY_FULL + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_PURIFICATION_METHOD CAUCHY - METHOD BLOCKED_PROJECTION_PURIFY_FULL - BLOCK_LIST 1 - BLOCK_LIST 2 - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -59,8 +68,8 @@ PERIODIC NONE &END CELL &COORD - H 0.0 0.0 0.0 - H 5.0 0.0 0.0 + H 0.0 0.0 0.0 + H 5.0 0.0 0.0 &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH @@ -71,14 +80,6 @@ BASIS_SET SZV-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q6 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2+-BLOCKED-PURIFY-FULL - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-admm-3/H2+-BLOCKED-PURIFY-OFF.inp b/tests/QS/regtest-admm-3/H2+-BLOCKED-PURIFY-OFF.inp index f9c2f783b0..e39a61598b 100644 --- a/tests/QS/regtest-admm-3/H2+-BLOCKED-PURIFY-OFF.inp +++ b/tests/QS/regtest-admm-3/H2+-BLOCKED-PURIFY-OFF.inp @@ -1,56 +1,65 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2+-BLOCKED-PURIFY-OFF + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS - LSD CHARGE +1 + LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + BLOCK_LIST 1 + BLOCK_LIST 2 + METHOD BLOCKED_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_PURIFICATION_METHOD NONE - METHOD BLOCKED_PROJECTION - BLOCK_LIST 1 - BLOCK_LIST 2 - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -59,8 +68,8 @@ PERIODIC NONE &END CELL &COORD - H 0.0 0.0 0.0 - H 5.0 0.0 0.0 + H 0.0 0.0 0.0 + H 5.0 0.0 0.0 &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH @@ -71,14 +80,6 @@ BASIS_SET SZV-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q6 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2+-BLOCKED-PURIFY-OFF - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-admm-3/admm_dbcsr_thread_dist.inp b/tests/QS/regtest-admm-3/admm_dbcsr_thread_dist.inp index 2b174fcbaf..82fb7ab87d 100644 --- a/tests/QS/regtest-admm-3/admm_dbcsr_thread_dist.inp +++ b/tests/QS/regtest-admm-3/admm_dbcsr_thread_dist.inp @@ -1,19 +1,97 @@ &GLOBAL + PRINT_LEVEL MEDIUM PROJECT admm_dbcsr_thread_dist RUN_TYPE energy - PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL + &DFT + BASIS_SET_FILE_NAME BASIS_ZIJLSTRA + BASIS_SET_FILE_NAME BASIS_MOLOPT + BASIS_SET_FILE_NAME BASIS_ADMM + BASIS_SET_FILE_NAME BASIS_ADMM_MOLOPT + BASIS_SET_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD MO_DIAG + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD + &MGRID + CUTOFF 100 + NGRIDS 5 + REL_CUTOFF 30 + &END MGRID + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &PDOS OFF + &END PDOS + &END PRINT + &QS + EPS_DEFAULT 1.0E-06 + EXTRAPOLATION PS + METHOD GPW + &END QS + &SCF + EPS_SCF 1.0E-6 + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 1 + SCF_GUESS ATOMIC + &OT + ALGORITHM IRAC + ENERGY_GAP 0.2 + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 1 + &END OUTER_SCF + &PRINT + &RESTART + BACKUP_COPIES 0 + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &END PRINT + &END SCF + &XC + &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + OMEGA 0.11 + POTENTIAL_TYPE SHORTRANGE + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 16000 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-2 + SCREEN_ON_INITIAL_P T + &END SCREENING + &END HF + &XC_FUNCTIONAL PBE + &PBE + SCALE_C 1.0 + SCALE_X 0.0 + &END PBE + &XWPBE + OMEGA 0.11 + SCALE_X -0.25 + SCALE_X0 1.0 + &END XWPBE + &END XC_FUNCTIONAL + &END XC + &END DFT &SUBSYS &CELL A 26.650029909183964 0.0 0.0 B 0.0 23.07957409789015 0.0 C 0.0 0.0 7.204926 - PERIODIC XYZ MULTIPLE_UNIT_CELL 1 1 1 + PERIODIC XYZ &END CELL &COORD C 6.387412 0.641681 2.936120 @@ -72,83 +150,4 @@ POTENTIAL GTH-PBE &END KIND &END SUBSYS - &DFT - BASIS_SET_FILE_NAME BASIS_ZIJLSTRA - BASIS_SET_FILE_NAME BASIS_MOLOPT - BASIS_SET_FILE_NAME BASIS_ADMM - BASIS_SET_FILE_NAME BASIS_ADMM_MOLOPT - BASIS_SET_FILE_NAME GTH_POTENTIALS - &QS - METHOD GPW - EPS_DEFAULT 1.0E-06 - EXTRAPOLATION PS - &END QS - &MGRID - NGRIDS 5 - CUTOFF 100 - REL_CUTOFF 30 - &END MGRID - &XC - &XC_FUNCTIONAL PBE - &PBE - SCALE_X 0.0 - SCALE_C 1.0 - &END PBE - &XWPBE - OMEGA 0.11 - SCALE_X -0.25 - SCALE_X0 1.0 - &END XWPBE - &END XC_FUNCTIONAL - &HF - FRACTION 0.25 - &SCREENING - EPS_SCHWARZ 1.0E-2 - SCREEN_ON_INITIAL_P T - &END SCREENING - &INTERACTION_POTENTIAL - POTENTIAL_TYPE SHORTRANGE - OMEGA 0.11 - &END INTERACTION_POTENTIAL - &MEMORY - MAX_MEMORY 16000 - EPS_STORAGE_SCALING 0.1 - &END MEMORY - &END HF - &END XC - &SCF - EPS_SCF 1.0E-6 - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 1 - SCF_GUESS ATOMIC - &PRINT - &RESTART_HISTORY OFF - &END RESTART_HISTORY - &RESTART - BACKUP_COPIES 0 - &END RESTART - &END PRINT - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - ALGORITHM IRAC - ENERGY_GAP 0.2 - MINIMIZER DIIS - &END OT - &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 1 - &END OUTER_SCF - &END SCF - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD MO_DIAG - &END AUXILIARY_DENSITY_MATRIX_METHOD - &PRINT - &PDOS OFF - &END PDOS - &MULLIKEN OFF - &END MULLIKEN - &END PRINT - &END DFT &END FORCE_EVAL - diff --git a/tests/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-BLOCKED.inp b/tests/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-BLOCKED.inp index 1a86f8f1fb..7d5e7f57e8 100644 --- a/tests/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-BLOCKED.inp +++ b/tests/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-BLOCKED.inp @@ -1,54 +1,63 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT 2H2O-BLOCKED-PURIFY-BLOCKED + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + BLOCK_LIST 1 2 3 + BLOCK_LIST 4 5 6 + METHOD BLOCKED_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 50 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_PURIFICATION_METHOD NONE - METHOD BLOCKED_PROJECTION - BLOCK_LIST 1 2 3 - BLOCK_LIST 4 5 6 - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -57,12 +66,12 @@ PERIODIC NONE &END CELL &COORD - O -4.1351226463 5.6217295343 4.1734819049 - H -3.6794166617 5.9133996620 3.3765746437 - H -4.8659807993 5.0922120122 3.8367105410 - O 5.7983928770 5.3062005829 2.0727136006 - H 5.6607899469 5.2055648779 3.0234478427 - H 6.9276058519 5.1612802270 1.6955450552 + O -4.1351226463 5.6217295343 4.1734819049 + H -3.6794166617 5.9133996620 3.3765746437 + H -4.8659807993 5.0922120122 3.8367105410 + O 5.7983928770 5.3062005829 2.0727136006 + H 5.6607899469 5.2055648779 3.0234478427 + H 6.9276058519 5.1612802270 1.6955450552 &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH @@ -73,14 +82,6 @@ BASIS_SET SZV-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q6 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT 2H2O-BLOCKED-PURIFY-BLOCKED - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-FULL.inp b/tests/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-FULL.inp index 9b8d884e38..690d1b1ccf 100644 --- a/tests/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-FULL.inp +++ b/tests/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-FULL.inp @@ -1,54 +1,63 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT 2H2O-BLOCKED-PURIFY-FULL + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD CAUCHY + BLOCK_LIST 1 2 3 + BLOCK_LIST 4 5 6 + METHOD BLOCKED_PROJECTION_PURIFY_FULL + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 50 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_PURIFICATION_METHOD CAUCHY - METHOD BLOCKED_PROJECTION_PURIFY_FULL - BLOCK_LIST 1 2 3 - BLOCK_LIST 4 5 6 - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -57,12 +66,12 @@ PERIODIC NONE &END CELL &COORD - O -4.1351226463 5.6217295343 4.1734819049 - H -3.6794166617 5.9133996620 3.3765746437 - H -4.8659807993 5.0922120122 3.8367105410 - O 5.7983928770 5.3062005829 2.0727136006 - H 5.6607899469 5.2055648779 3.0234478427 - H 6.9276058519 5.1612802270 1.6955450552 + O -4.1351226463 5.6217295343 4.1734819049 + H -3.6794166617 5.9133996620 3.3765746437 + H -4.8659807993 5.0922120122 3.8367105410 + O 5.7983928770 5.3062005829 2.0727136006 + H 5.6607899469 5.2055648779 3.0234478427 + H 6.9276058519 5.1612802270 1.6955450552 &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH @@ -73,14 +82,6 @@ BASIS_SET SZV-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q6 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT 2H2O-BLOCKED-PURIFY-FULL - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-OFF.inp b/tests/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-OFF.inp index 618cfa1850..201d1f5916 100644 --- a/tests/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-OFF.inp +++ b/tests/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-OFF.inp @@ -1,54 +1,63 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT 2H2O-BLOCKED-PURIFY-OFF + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + BLOCK_LIST 1 2 3 + BLOCK_LIST 4 5 6 + METHOD BLOCKED_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 50 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_PURIFICATION_METHOD NONE - METHOD BLOCKED_PROJECTION - BLOCK_LIST 1 2 3 - BLOCK_LIST 4 5 6 - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -57,12 +66,12 @@ PERIODIC NONE &END CELL &COORD - O -4.1351226463 5.6217295343 4.1734819049 - H -3.6794166617 5.9133996620 3.3765746437 - H -4.8659807993 5.0922120122 3.8367105410 - O 5.7983928770 5.3062005829 2.0727136006 - H 5.6607899469 5.2055648779 3.0234478427 - H 6.9276058519 5.1612802270 1.6955450552 + O -4.1351226463 5.6217295343 4.1734819049 + H -3.6794166617 5.9133996620 3.3765746437 + H -4.8659807993 5.0922120122 3.8367105410 + O 5.7983928770 5.3062005829 2.0727136006 + H 5.6607899469 5.2055648779 3.0234478427 + H 6.9276058519 5.1612802270 1.6955450552 &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH @@ -73,14 +82,6 @@ BASIS_SET SZV-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q6 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT 2H2O-BLOCKED-PURIFY-OFF - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-admm-4/H2+-BLOCKED-PURIFY-BLOCKED.inp b/tests/QS/regtest-admm-4/H2+-BLOCKED-PURIFY-BLOCKED.inp index 0c9565faeb..475426a663 100644 --- a/tests/QS/regtest-admm-4/H2+-BLOCKED-PURIFY-BLOCKED.inp +++ b/tests/QS/regtest-admm-4/H2+-BLOCKED-PURIFY-BLOCKED.inp @@ -1,55 +1,64 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2+-BLOCKED-PURIFY-BLOCKED + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS - LSD CHARGE +1 + LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD CAUCHY + BLOCK_LIST 1 + BLOCK_LIST 2 + METHOD BLOCKED_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_PURIFICATION_METHOD CAUCHY - METHOD BLOCKED_PROJECTION - BLOCK_LIST 1 - BLOCK_LIST 2 - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC MAX_SCF 10 + SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -58,8 +67,8 @@ PERIODIC NONE &END CELL &COORD - H 0.0 0.0 0.0 - H 5.0 0.0 0.0 + H 0.0 0.0 0.0 + H 5.0 0.0 0.0 &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH @@ -70,14 +79,6 @@ BASIS_SET SZV-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q6 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2+-BLOCKED-PURIFY-BLOCKED - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-admm-4/MD-1.inp b/tests/QS/regtest-admm-4/MD-1.inp index 3b2a25cd98..4c9d94b881 100644 --- a/tests/QS/regtest-admm-4/MD-1.inp +++ b/tests/QS/regtest-admm-4/MD-1.inp @@ -1,54 +1,71 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH4-BP-MO_DIAG + RUN_TYPE MD + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD MO_DIAG + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD MO_DIAG - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -57,11 +74,11 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 + C 0.0000 0.0000 0.0000 + H 0.6297 0.6297 0.6297 + H -0.6297 -0.6297 0.6297 + H -0.6297 0.6297 -0.6297 + H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH @@ -72,21 +89,6 @@ H 0.6297 -0.6297 -0.6297 BASIS_SET TZV2P-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q4 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH4-BP-MO_DIAG - PRINT_LEVEL MEDIUM - RUN_TYPE MD - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - TIMESTEP 0.5 - STEPS 2 - &END -&END diff --git a/tests/QS/regtest-admm-4/MD-2_OT.inp b/tests/QS/regtest-admm-4/MD-2_OT.inp index 9e5ec98768..4bc7e45969 100644 --- a/tests/QS/regtest-admm-4/MD-2_OT.inp +++ b/tests/QS/regtest-admm-4/MD-2_OT.inp @@ -1,54 +1,71 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH4-BP-MO_DIAG + RUN_TYPE MD + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD NONE - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -57,11 +74,11 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 + C 0.0000 0.0000 0.0000 + H 0.6297 0.6297 0.6297 + H -0.6297 -0.6297 0.6297 + H -0.6297 0.6297 -0.6297 + H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH @@ -72,21 +89,6 @@ H 0.6297 -0.6297 -0.6297 BASIS_SET TZV2P-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q4 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH4-BP-MO_DIAG - PRINT_LEVEL MEDIUM - RUN_TYPE MD - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - TIMESTEP 0.5 - STEPS 2 - &END -&END diff --git a/tests/QS/regtest-admm-4/MD-2_no_OT.inp b/tests/QS/regtest-admm-4/MD-2_no_OT.inp index 8f0fa6a995..c393950667 100644 --- a/tests/QS/regtest-admm-4/MD-2_no_OT.inp +++ b/tests/QS/regtest-admm-4/MD-2_no_OT.inp @@ -1,54 +1,71 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH4-BP-MO_DIAG + RUN_TYPE MD + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD NONE - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT OFF - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -57,11 +74,11 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 + C 0.0000 0.0000 0.0000 + H 0.6297 0.6297 0.6297 + H -0.6297 -0.6297 0.6297 + H -0.6297 0.6297 -0.6297 + H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH @@ -72,21 +89,6 @@ H 0.6297 -0.6297 -0.6297 BASIS_SET TZV2P-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q4 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH4-BP-MO_DIAG - PRINT_LEVEL MEDIUM - RUN_TYPE MD - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - TIMESTEP 0.5 - STEPS 2 - &END -&END diff --git a/tests/QS/regtest-admm-dm/2H2O-BLOCKED-NONE_DM.inp b/tests/QS/regtest-admm-dm/2H2O-BLOCKED-NONE_DM.inp index 1c7a14b559..f88ff8088f 100644 --- a/tests/QS/regtest-admm-dm/2H2O-BLOCKED-NONE_DM.inp +++ b/tests/QS/regtest-admm-dm/2H2O-BLOCKED-NONE_DM.inp @@ -1,54 +1,63 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT 2H2O-BLOCKED-PURIFY-OFF + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE_DM + BLOCK_LIST 1 2 3 + BLOCK_LIST 4 5 6 + METHOD BLOCKED_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 50 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_PURIFICATION_METHOD NONE_DM - METHOD BLOCKED_PROJECTION - BLOCK_LIST 1 2 3 - BLOCK_LIST 4 5 6 - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -57,12 +66,12 @@ PERIODIC NONE &END CELL &COORD - O -4.1351226463 5.6217295343 4.1734819049 - H -3.6794166617 5.9133996620 3.3765746437 - H -4.8659807993 5.0922120122 3.8367105410 - O 5.7983928770 5.3062005829 2.0727136006 - H 5.6607899469 5.2055648779 3.0234478427 - H 6.9276058519 5.1612802270 1.6955450552 + O -4.1351226463 5.6217295343 4.1734819049 + H -3.6794166617 5.9133996620 3.3765746437 + H -4.8659807993 5.0922120122 3.8367105410 + O 5.7983928770 5.3062005829 2.0727136006 + H 5.6607899469 5.2055648779 3.0234478427 + H 6.9276058519 5.1612802270 1.6955450552 &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH @@ -73,14 +82,6 @@ BASIS_SET SZV-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q6 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT 2H2O-BLOCKED-PURIFY-OFF - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-admm-dm/CH3-BP-McWeeny.inp b/tests/QS/regtest-admm-dm/CH3-BP-McWeeny.inp index 954d6a022a..d1a57f3bbc 100644 --- a/tests/QS/regtest-admm-dm/CH3-BP-McWeeny.inp +++ b/tests/QS/regtest-admm-dm/CH3-BP-McWeeny.inp @@ -1,55 +1,64 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH3-BP-McWeeny + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD McWeeny + EPS_FILTER 1.0e-10 + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_PURIFICATION_METHOD McWeeny - EPS_FILTER 1.0e-10 - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -58,10 +67,10 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.0000 1.0728 0.0000 -H 0.9291 -0.5364 0.0000 -H -0.9291 -0.5364 0.0000 + C 0.0000 0.0000 0.0000 + H 0.0000 1.0728 0.0000 + H 0.9291 -0.5364 0.0000 + H -0.9291 -0.5364 0.0000 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH @@ -72,14 +81,6 @@ H -0.9291 -0.5364 0.0000 BASIS_SET TZV2P-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q4 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH3-BP-McWeeny - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-admm-dm/CH3-BP-NONE_DM.inp b/tests/QS/regtest-admm-dm/CH3-BP-NONE_DM.inp index aada2fbdf9..975831dc8e 100644 --- a/tests/QS/regtest-admm-dm/CH3-BP-NONE_DM.inp +++ b/tests/QS/regtest-admm-dm/CH3-BP-NONE_DM.inp @@ -1,55 +1,64 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH3-BP-NONE + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE_DM + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD NONE_DM - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -58,10 +67,10 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.0000 1.0728 0.0000 -H 0.9291 -0.5364 0.0000 -H -0.9291 -0.5364 0.0000 + C 0.0000 0.0000 0.0000 + H 0.0000 1.0728 0.0000 + H 0.9291 -0.5364 0.0000 + H -0.9291 -0.5364 0.0000 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH @@ -72,14 +81,6 @@ H -0.9291 -0.5364 0.0000 BASIS_SET TZV2P-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q4 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH3-BP-NONE - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-admm-dm/CH3-BP-NONE_DM_OT_OFF.inp b/tests/QS/regtest-admm-dm/CH3-BP-NONE_DM_OT_OFF.inp index 3ecc070a0d..7f02fd6499 100644 --- a/tests/QS/regtest-admm-dm/CH3-BP-NONE_DM_OT_OFF.inp +++ b/tests/QS/regtest-admm-dm/CH3-BP-NONE_DM_OT_OFF.inp @@ -1,55 +1,64 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH3-BP-NONE_OT_OFF + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE_DM + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD NONE_DM - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT OFF - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -58,10 +67,10 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.0000 1.0728 0.0000 -H 0.9291 -0.5364 0.0000 -H -0.9291 -0.5364 0.0000 + C 0.0000 0.0000 0.0000 + H 0.0000 1.0728 0.0000 + H 0.9291 -0.5364 0.0000 + H -0.9291 -0.5364 0.0000 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH @@ -72,14 +81,6 @@ H -0.9291 -0.5364 0.0000 BASIS_SET TZV2P-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q4 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH3-BP-NONE_OT_OFF - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-admm-dm/CH4-BP-NONE_DM.inp b/tests/QS/regtest-admm-dm/CH4-BP-NONE_DM.inp index 92197d9fe0..8542ef6aa5 100644 --- a/tests/QS/regtest-admm-dm/CH4-BP-NONE_DM.inp +++ b/tests/QS/regtest-admm-dm/CH4-BP-NONE_DM.inp @@ -1,54 +1,63 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH4-BP-NONE + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE_DM + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD NONE_DM - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -57,11 +66,11 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 + C 0.0000 0.0000 0.0000 + H 0.6297 0.6297 0.6297 + H -0.6297 -0.6297 0.6297 + H -0.6297 0.6297 -0.6297 + H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH @@ -72,14 +81,6 @@ H 0.6297 -0.6297 -0.6297 BASIS_SET TZV2P-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q4 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH4-BP-NONE - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-admm-dm/CH4-BP-NONE_DM_OT_OFF.inp b/tests/QS/regtest-admm-dm/CH4-BP-NONE_DM_OT_OFF.inp index f5c608d857..55bc94f9e3 100644 --- a/tests/QS/regtest-admm-dm/CH4-BP-NONE_DM_OT_OFF.inp +++ b/tests/QS/regtest-admm-dm/CH4-BP-NONE_DM_OT_OFF.inp @@ -1,54 +1,63 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH4-BP-NONE_OT_OFF + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE_DM + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD NONE_DM - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT OFF - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -57,11 +66,11 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 + C 0.0000 0.0000 0.0000 + H 0.6297 0.6297 0.6297 + H -0.6297 -0.6297 0.6297 + H -0.6297 0.6297 -0.6297 + H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH @@ -72,14 +81,6 @@ H 0.6297 -0.6297 -0.6297 BASIS_SET TZV2P-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q4 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH4-BP-NONE_OT_OFF - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-admm-dm/H2+-BLOCKED-NONE_DM.inp b/tests/QS/regtest-admm-dm/H2+-BLOCKED-NONE_DM.inp index 351a421643..70eb85001e 100644 --- a/tests/QS/regtest-admm-dm/H2+-BLOCKED-NONE_DM.inp +++ b/tests/QS/regtest-admm-dm/H2+-BLOCKED-NONE_DM.inp @@ -1,56 +1,65 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2+-BLOCKED-PURIFY-OFF + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS - LSD CHARGE +1 + LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE_DM + BLOCK_LIST 1 + BLOCK_LIST 2 + METHOD BLOCKED_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_PURIFICATION_METHOD NONE_DM - METHOD BLOCKED_PROJECTION - BLOCK_LIST 1 - BLOCK_LIST 2 - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -59,8 +68,8 @@ PERIODIC NONE &END CELL &COORD - H 0.0 0.0 0.0 - H 5.0 0.0 0.0 + H 0.0 0.0 0.0 + H 5.0 0.0 0.0 &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH @@ -71,14 +80,6 @@ BASIS_SET SZV-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q6 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2+-BLOCKED-PURIFY-OFF - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-admm-gapw/CH3-BP-CAUCHY.inp b/tests/QS/regtest-admm-gapw/CH3-BP-CAUCHY.inp index 05d480a252..699e9817f6 100644 --- a/tests/QS/regtest-admm-gapw/CH3-BP-CAUCHY.inp +++ b/tests/QS/regtest-admm-gapw/CH3-BP-CAUCHY.inp @@ -1,55 +1,64 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH3-BP-CAUCHY + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD CAUCHY + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GAPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD CAUCHY - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GAPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -58,10 +67,10 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.0000 1.0728 0.0000 -H 0.9291 -0.5364 0.0000 -H -0.9291 -0.5364 0.0000 + C 0.0000 0.0000 0.0000 + H 0.0000 1.0728 0.0000 + H 0.9291 -0.5364 0.0000 + H -0.9291 -0.5364 0.0000 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH @@ -72,14 +81,6 @@ H -0.9291 -0.5364 0.0000 BASIS_SET TZV2P-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q4 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH3-BP-CAUCHY - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-admm-gapw/CH3-BP-MO_DIAG.inp b/tests/QS/regtest-admm-gapw/CH3-BP-MO_DIAG.inp index abbdf49485..28d57108df 100644 --- a/tests/QS/regtest-admm-gapw/CH3-BP-MO_DIAG.inp +++ b/tests/QS/regtest-admm-gapw/CH3-BP-MO_DIAG.inp @@ -1,55 +1,64 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH3-BP-MO_DIAG + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD MO_DIAG + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GAPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD MO_DIAG - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GAPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -58,10 +67,10 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.0000 1.0728 0.0000 -H 0.9291 -0.5364 0.0000 -H -0.9291 -0.5364 0.0000 + C 0.0000 0.0000 0.0000 + H 0.0000 1.0728 0.0000 + H 0.9291 -0.5364 0.0000 + H -0.9291 -0.5364 0.0000 &END COORD &KIND H BASIS_SET ORB TZV2P-MOLOPT-GTH @@ -72,14 +81,6 @@ H -0.9291 -0.5364 0.0000 BASIS_SET ORB TZV2P-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q4 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH3-BP-MO_DIAG - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-admm-gapw/CH3-BP-MO_NO_DIAG.inp b/tests/QS/regtest-admm-gapw/CH3-BP-MO_NO_DIAG.inp index b68f302cf9..ec35f6f000 100644 --- a/tests/QS/regtest-admm-gapw/CH3-BP-MO_NO_DIAG.inp +++ b/tests/QS/regtest-admm-gapw/CH3-BP-MO_NO_DIAG.inp @@ -1,55 +1,64 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH3-BP-MO_NO_DIAG + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD MO_NO_DIAG + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GAPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD MO_NO_DIAG - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GAPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -58,10 +67,10 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.0000 1.0728 0.0000 -H 0.9291 -0.5364 0.0000 -H -0.9291 -0.5364 0.0000 + C 0.0000 0.0000 0.0000 + H 0.0000 1.0728 0.0000 + H 0.9291 -0.5364 0.0000 + H -0.9291 -0.5364 0.0000 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH @@ -72,14 +81,6 @@ H -0.9291 -0.5364 0.0000 BASIS_SET TZV2P-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q4 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH3-BP-MO_NO_DIAG - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-admm-gapw/CH4-BP-CAUCHY_SUBSPACE.inp b/tests/QS/regtest-admm-gapw/CH4-BP-CAUCHY_SUBSPACE.inp index ca99a6e0b1..15fdd9d144 100644 --- a/tests/QS/regtest-admm-gapw/CH4-BP-CAUCHY_SUBSPACE.inp +++ b/tests/QS/regtest-admm-gapw/CH4-BP-CAUCHY_SUBSPACE.inp @@ -1,54 +1,63 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH4-BP-CAUCHY_SUBSPACE + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD CAUCHY_SUBSPACE + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GAPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD CAUCHY_SUBSPACE - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GAPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -57,11 +66,11 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 + C 0.0000 0.0000 0.0000 + H 0.6297 0.6297 0.6297 + H -0.6297 -0.6297 0.6297 + H -0.6297 0.6297 -0.6297 + H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH @@ -72,14 +81,6 @@ H 0.6297 -0.6297 -0.6297 BASIS_SET TZV2P-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q4 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH4-BP-CAUCHY_SUBSPACE - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-admm-gapw/H2+-BLOCKED-PURIFY-FULL.inp b/tests/QS/regtest-admm-gapw/H2+-BLOCKED-PURIFY-FULL.inp index 8d9e458e12..009639ef57 100644 --- a/tests/QS/regtest-admm-gapw/H2+-BLOCKED-PURIFY-FULL.inp +++ b/tests/QS/regtest-admm-gapw/H2+-BLOCKED-PURIFY-FULL.inp @@ -1,52 +1,61 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2+-BLOCKED-PURIFY-FULL + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS - LSD CHARGE +1 - &QS - METHOD GAPW - &END QS + LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD CAUCHY - METHOD BLOCKED_PROJECTION_PURIFY_FULL BLOCK_LIST 1 BLOCK_LIST 2 - &END + METHOD BLOCKED_PROJECTION_PURIFY_FULL + &END AUXILIARY_DENSITY_MATRIX_METHOD &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + METHOD GAPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 5 SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -55,8 +64,8 @@ PERIODIC NONE &END CELL &COORD - H 0.0 0.0 0.0 - H 5.0 0.0 0.0 + H 0.0 0.0 0.0 + H 5.0 0.0 0.0 &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH @@ -67,14 +76,6 @@ BASIS_SET SZV-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q6 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2+-BLOCKED-PURIFY-FULL - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-admm-gapw/H2-geo-ALL.inp b/tests/QS/regtest-admm-gapw/H2-geo-ALL.inp index 9c053607ca..318da0700d 100644 --- a/tests/QS/regtest-admm-gapw/H2-geo-ALL.inp +++ b/tests/QS/regtest-admm-gapw/H2-geo-ALL.inp @@ -1,48 +1,60 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2-geo-ALL + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD MO_DIAG + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 150 REL_CUTOFF 30 &END MGRID - &QS - METHOD GAPW - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD MO_DIAG - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + METHOD GAPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL &SCREENING EPS_SCHWARZ 1.0E-6 EPS_SCHWARZ_FORCES 1.0E-6 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -63,16 +75,6 @@ BASIS_SET Ahlrichs-def2-TZVP BASIS_SET AUX_FIT Ahlrichs-def2-SVP POTENTIAL ALL - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2-geo-ALL - PRINT_LEVEL MEDIUM - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END GEO_OPT -&END MOTION diff --git a/tests/QS/regtest-admm-gapw/H2-geo-XC.inp b/tests/QS/regtest-admm-gapw/H2-geo-XC.inp index 697194dda6..7c9bc96a87 100644 --- a/tests/QS/regtest-admm-gapw/H2-geo-XC.inp +++ b/tests/QS/regtest-admm-gapw/H2-geo-XC.inp @@ -1,48 +1,60 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2-geo-XC + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD MO_DIAG + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 150 REL_CUTOFF 30 &END MGRID - &QS - METHOD GAPW_XC - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD MO_DIAG - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + METHOD GAPW_XC + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL &SCREENING EPS_SCHWARZ 1.0E-6 EPS_SCHWARZ_FORCES 1.0E-6 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -61,13 +73,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2-geo-XC - PRINT_LEVEL MEDIUM - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END GEO_OPT -&END MOTION diff --git a/tests/QS/regtest-admm-gapw/H2O-ADMMP-OPTX.inp b/tests/QS/regtest-admm-gapw/H2O-ADMMP-OPTX.inp index c1e09755e7..1452c6d29c 100644 --- a/tests/QS/regtest-admm-gapw/H2O-ADMMP-OPTX.inp +++ b/tests/QS/regtest-admm-gapw/H2O-ADMMP-OPTX.inp @@ -1,69 +1,69 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-ADMMP-OPTX + RUN_TYPE ENERGY + ! TRACE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS BASIS_SET_FILE_NAME BASIS_ADMM POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC OPTX + EXCH_SCALING_MODEL MERLOT + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID - CUTOFF 100 - REL_CUTOFF 30 + CUTOFF 100 + REL_CUTOFF 30 &END MGRID &QS - METHOD GAPW - EPS_DEFAULT 1.0E-20 - EPS_PGF_ORB 1.0E-12 + EPS_DEFAULT 1.0E-20 EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GAPW &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD NONE - EXCH_SCALING_MODEL MERLOT - EXCH_CORRECTION_FUNC OPTX - &END &SCF - SCF_GUESS RESTART - EPS_SCF 1.0E-6 - MAX_SCF 20 + EPS_SCF 1.0E-6 + MAX_SCF 20 + SCF_GUESS RESTART &END SCF &XC + &HF + FRACTION 1.0000000 + &SCREENING + EPS_SCHWARZ 1.0E-8 + SCREEN_ON_INITIAL_P FALSE + &END SCREENING + &END HF ! PURE HF &XC_FUNCTIONAL NONE &END XC_FUNCTIONAL - &HF - FRACTION 1.0000000 - &SCREENING - EPS_SCHWARZ 1.0E-8 - SCREEN_ON_INITIAL_P FALSE - &END SCREENING - &END HF &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 6.000 6.000 6.000 - PERIODIC NONE + ABC [angstrom] 6.000 6.000 6.000 + PERIODIC NONE &END CELL &COORD -O 0.000000 0.000000 -0.111000 -H 0.000000 -0.744000 0.495000 -H 0.000000 0.744000 0.495000 + O 0.000000 0.000000 -0.111000 + H 0.000000 -0.744000 0.495000 + H 0.000000 0.744000 0.495000 &END COORD &KIND H - BASIS_SET DZVP-GTH - BASIS_SET AUX_FIT FIT3 - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET AUX_FIT FIT3 + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET AUX_FIT FIT3 - POTENTIAL GTH-PBE-q6 + BASIS_SET DZVP-GTH + BASIS_SET AUX_FIT FIT3 + POTENTIAL GTH-PBE-q6 &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-ADMMP-OPTX - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - ! TRACE -&END GLOBAL - diff --git a/tests/QS/regtest-admm-gapw/H2O-ADMMP-XC.inp b/tests/QS/regtest-admm-gapw/H2O-ADMMP-XC.inp index 88d005ab4d..c6bfaa5902 100644 --- a/tests/QS/regtest-admm-gapw/H2O-ADMMP-XC.inp +++ b/tests/QS/regtest-admm-gapw/H2O-ADMMP-XC.inp @@ -1,68 +1,68 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-ADMMP-XC + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS BASIS_SET_FILE_NAME BASIS_ADMM POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC OPTX + EXCH_SCALING_MODEL MERLOT + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID - CUTOFF 100 - REL_CUTOFF 30 + CUTOFF 100 + REL_CUTOFF 30 &END MGRID &QS - METHOD GAPW_XC - EPS_DEFAULT 1.0E-20 - EPS_PGF_ORB 1.0E-12 + EPS_DEFAULT 1.0E-20 EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GAPW_XC &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD NONE - EXCH_SCALING_MODEL MERLOT - EXCH_CORRECTION_FUNC OPTX - &END &SCF - SCF_GUESS RESTART - EPS_SCF 1.0E-6 - MAX_SCF 20 + EPS_SCF 1.0E-6 + MAX_SCF 20 + SCF_GUESS RESTART &END SCF &XC + &HF + FRACTION 1.0000000 + &SCREENING + EPS_SCHWARZ 1.0E-8 + SCREEN_ON_INITIAL_P FALSE + &END SCREENING + &END HF ! PURE HF &XC_FUNCTIONAL NONE &END XC_FUNCTIONAL - &HF - FRACTION 1.0000000 - &SCREENING - EPS_SCHWARZ 1.0E-8 - SCREEN_ON_INITIAL_P FALSE - &END SCREENING - &END HF &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 6.000 6.000 6.000 - PERIODIC NONE + ABC [angstrom] 6.000 6.000 6.000 + PERIODIC NONE &END CELL &COORD -O 0.000000 0.000000 -0.111000 -H 0.000000 -0.744000 0.495000 -H 0.000000 0.744000 0.495000 + O 0.000000 0.000000 -0.111000 + H 0.000000 -0.744000 0.495000 + H 0.000000 0.744000 0.495000 &END COORD &KIND H - BASIS_SET DZVP-GTH - BASIS_SET AUX_FIT FIT3 - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET AUX_FIT FIT3 + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET AUX_FIT FIT3 - POTENTIAL GTH-PBE-q6 + BASIS_SET DZVP-GTH + BASIS_SET AUX_FIT FIT3 + POTENTIAL GTH-PBE-q6 &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-ADMMP-XC - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY -&END GLOBAL - diff --git a/tests/QS/regtest-admm-gapw/H2O-admm-emd.inp b/tests/QS/regtest-admm-gapw/H2O-admm-emd.inp index bc87f3406a..21c57ec6c4 100644 --- a/tests/QS/regtest-admm-gapw/H2O-admm-emd.inp +++ b/tests/QS/regtest-admm-gapw/H2O-admm-emd.inp @@ -1,34 +1,48 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-hybrid-EMD + RUN_TYPE EHRENFEST_DYN +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP [au_t] 0.25 + &END MD +&END MOTION &FORCE_EVAL METHOD QUICKSTEP &DFT - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD NONE - &END - &REAL_TIME_PROPAGATION - MAX_ITER 7 - MAT_EXP ARNOLDI - PROPAGATOR ETRS - EXP_ACCURACY 1.0E-11 - EPS_ITER 1.0E-2 - INITIAL_WFN SCF_WFN - &END BASIS_SET_FILE_NAME BASIS_MOLOPT BASIS_SET_FILE_NAME BASIS_ADMM POTENTIAL_FILE_NAME POTENTIAL + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 &END MGRID - &QS - EPS_DEFAULT 1.0E-10 - METHOD GAPW - FORCE_PAW - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_DEFAULT 1.0E-10 + FORCE_PAW + METHOD GAPW + &END QS + &REAL_TIME_PROPAGATION + EPS_ITER 1.0E-2 + EXP_ACCURACY 1.0E-11 + INITIAL_WFN SCF_WFN + MAT_EXP ARNOLDI + MAX_ITER 7 + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE @@ -39,23 +53,23 @@ &END OT &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 50 + TREAT_FORCES_IN_CORE TRUE + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-10 EPS_SCHWARZ_FORCES 1.0E-10 SCREEN_ON_INITIAL_P FALSE - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - &MEMORY - MAX_MEMORY 50 - EPS_STORAGE_SCALING 0.1 - TREAT_FORCES_IN_CORE TRUE - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -64,32 +78,19 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET ORB DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE-q1 BASIS_SET AUX_FIT cFIT3 + POTENTIAL GTH-PBE-q1 &END KIND &KIND O BASIS_SET ORB DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE-q6 BASIS_SET AUX_FIT cFIT3 + POTENTIAL GTH-PBE-q6 &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-hybrid-EMD - RUN_TYPE EHRENFEST_DYN - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP [au_t] 0.25 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-admm-gapw/MD-1.inp b/tests/QS/regtest-admm-gapw/MD-1.inp index a3e4a217bf..5f1ba0931c 100644 --- a/tests/QS/regtest-admm-gapw/MD-1.inp +++ b/tests/QS/regtest-admm-gapw/MD-1.inp @@ -1,54 +1,71 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT MD-1 + RUN_TYPE MD + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD MO_DIAG + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GAPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD MO_DIAG - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GAPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -57,11 +74,11 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 + C 0.0000 0.0000 0.0000 + H 0.6297 0.6297 0.6297 + H -0.6297 -0.6297 0.6297 + H -0.6297 0.6297 -0.6297 + H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH @@ -72,21 +89,6 @@ H 0.6297 -0.6297 -0.6297 BASIS_SET TZV2P-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q4 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT MD-1 - PRINT_LEVEL MEDIUM - RUN_TYPE MD - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - TIMESTEP 0.5 - STEPS 2 - &END -&END diff --git a/tests/QS/regtest-admm-gapw/MD-2-ALL.inp b/tests/QS/regtest-admm-gapw/MD-2-ALL.inp index b51d2e5d12..abed6a974a 100644 --- a/tests/QS/regtest-admm-gapw/MD-2-ALL.inp +++ b/tests/QS/regtest-admm-gapw/MD-2-ALL.inp @@ -1,55 +1,72 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT MD-2-ALL + RUN_TYPE MD + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD MO_DIAG + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GAPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD MO_DIAG - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GAPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -58,11 +75,11 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 + C 0.0000 0.0000 0.0000 + H 0.6297 0.6297 0.6297 + H -0.6297 -0.6297 0.6297 + H -0.6297 0.6297 -0.6297 + H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET 6-311G** @@ -73,21 +90,6 @@ H 0.6297 -0.6297 -0.6297 BASIS_SET TZV2P-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q4 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT MD-2-ALL - PRINT_LEVEL MEDIUM - RUN_TYPE MD - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - TIMESTEP 0.5 - STEPS 2 - &END -&END diff --git a/tests/QS/regtest-admm-gapw/O2-triplet-ADMMS.inp b/tests/QS/regtest-admm-gapw/O2-triplet-ADMMS.inp index 1dfe945518..6b9fb0f89c 100644 --- a/tests/QS/regtest-admm-gapw/O2-triplet-ADMMS.inp +++ b/tests/QS/regtest-admm-gapw/O2-triplet-ADMMS.inp @@ -1,76 +1,76 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT O2-triplet-ADMMS + RUN_TYPE ENERGY + ! TRACE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS BASIS_SET_FILE_NAME BASIS_ADMM - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD MULTIPLICITY 3 - &MGRID - CUTOFF 100 - &END - &QS - METHOD GAPW - EPS_DEFAULT 1.0E-12 - EPS_PGF_ORB 1.0E-10 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END POISSON + POTENTIAL_FILE_NAME GTH_POTENTIALS &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD CHARGE_CONSTRAINED_PROJECTION ADMM_PURIFICATION_METHOD NONE EXCH_SCALING_MODEL MERLOT - &END + METHOD CHARGE_CONSTRAINED_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD + &MGRID + CUTOFF 100 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + EPS_DEFAULT 1.0E-12 + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-10 + METHOD GAPW + &END QS &SCF - EPS_SCF 1.0E-4 + EPS_SCF 1.0E-4 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS ATOMIC &OT - MINIMIZER DIIS - PRECONDITIONER FULL_ALL - &END + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF - EPS_SCF 1.0E-4 - MAX_SCF 5 - &END + EPS_SCF 1.0E-4 + MAX_SCF 5 + &END OUTER_SCF &END SCF &XC + &HF + FRACTION 1.0000000 + &SCREENING + EPS_SCHWARZ 1.0E-8 + SCREEN_ON_INITIAL_P FALSE + &END SCREENING + &END HF ! PURE HF &XC_FUNCTIONAL NONE &END XC_FUNCTIONAL - &HF - FRACTION 1.0000000 - &SCREENING - EPS_SCHWARZ 1.0E-8 - SCREEN_ON_INITIAL_P FALSE - &END SCREENING - &END HF &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 - PERIODIC NONE + ABC [angstrom] 5.000 5.000 5.000 + PERIODIC NONE &END CELL &COORD - O 0.000000 0 0 - O 0 0 1.2 + O 0.000000 0 0 + O 0 0 1.2 &END COORD &KIND O - BASIS_SET DZVP-GTH - BASIS_SET AUX_FIT FIT3 - POTENTIAL GTH-PBE-q6 + BASIS_SET DZVP-GTH + BASIS_SET AUX_FIT FIT3 + POTENTIAL GTH-PBE-q6 &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT O2-triplet-ADMMS - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - ! TRACE -&END GLOBAL - diff --git a/tests/QS/regtest-admm-libxc/H2O-BP-BECKEX.inp b/tests/QS/regtest-admm-libxc/H2O-BP-BECKEX.inp index a6f2a8005e..862207e64d 100644 --- a/tests/QS/regtest-admm-libxc/H2O-BP-BECKEX.inp +++ b/tests/QS/regtest-admm-libxc/H2O-BP-BECKEX.inp @@ -1,61 +1,70 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-BP-BECKEX + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT -BASIS_SET_FILE_NAME BASIS_ADMM + BASIS_SET_FILE_NAME BASIS_ADMM POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC BECKE88X_LIBXC + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - EXCH_CORRECTION_FUNC BECKE88X_LIBXC - ADMM_PURIFICATION_METHOD NONE - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC MAX_SCF 10 + SCF_GUESS ATOMIC + &OT ON + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF EPS_SCF 1.0E-6 MAX_SCF 10 &END OUTER_SCF - &OT ON - MINIMIZER DIIS - PRECONDITIONER FULL_ALL - &END &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -63,28 +72,20 @@ BASIS_SET_FILE_NAME BASIS_ADMM ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL - &KIND H - BASIS_SET DZVP-MOLOPT-GTH -BASIS_SET AUX_FIT cFIT3 - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET DZVP-MOLOPT-GTH -BASIS_SET AUX_FIT cFIT3 - POTENTIAL GTH-PBE-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 &END COORD + &KIND H + BASIS_SET DZVP-MOLOPT-GTH + BASIS_SET AUX_FIT cFIT3 + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-MOLOPT-GTH + BASIS_SET AUX_FIT cFIT3 + POTENTIAL GTH-PBE-q6 + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-BP-BECKEX - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-admm-libxc/H2O-BP-Coul.inp b/tests/QS/regtest-admm-libxc/H2O-BP-Coul.inp index 9056e6a08e..fcf59bd71c 100644 --- a/tests/QS/regtest-admm-libxc/H2O-BP-Coul.inp +++ b/tests/QS/regtest-admm-libxc/H2O-BP-Coul.inp @@ -1,61 +1,70 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-BP-Coul + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT -BASIS_SET_FILE_NAME BASIS_ADMM + BASIS_SET_FILE_NAME BASIS_ADMM POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC DEFAULT_LIBXC + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - EXCH_CORRECTION_FUNC DEFAULT_LIBXC - ADMM_PURIFICATION_METHOD NONE - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC MAX_SCF 10 + SCF_GUESS ATOMIC + &OT ON + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF EPS_SCF 1.0E-6 MAX_SCF 10 &END OUTER_SCF - &OT ON - MINIMIZER DIIS - PRECONDITIONER FULL_ALL - &END &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -63,28 +72,20 @@ BASIS_SET_FILE_NAME BASIS_ADMM ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL - &KIND H - BASIS_SET DZVP-MOLOPT-GTH -BASIS_SET AUX_FIT cFIT3 - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET DZVP-MOLOPT-GTH -BASIS_SET AUX_FIT cFIT3 - POTENTIAL GTH-PBE-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 &END COORD + &KIND H + BASIS_SET DZVP-MOLOPT-GTH + BASIS_SET AUX_FIT cFIT3 + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-MOLOPT-GTH + BASIS_SET AUX_FIT cFIT3 + POTENTIAL GTH-PBE-q6 + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-BP-Coul - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-admm-libxc/H2O-BP-OPTX.inp b/tests/QS/regtest-admm-libxc/H2O-BP-OPTX.inp index 8255c1e9bf..09e9f8d1f5 100644 --- a/tests/QS/regtest-admm-libxc/H2O-BP-OPTX.inp +++ b/tests/QS/regtest-admm-libxc/H2O-BP-OPTX.inp @@ -1,60 +1,69 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-BP-OPTX + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT -BASIS_SET_FILE_NAME BASIS_ADMM + BASIS_SET_FILE_NAME BASIS_ADMM POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC OPTX_LIBXC + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - EXCH_CORRECTION_FUNC OPTX_LIBXC - ADMM_PURIFICATION_METHOD NONE - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC MAX_SCF 10 + SCF_GUESS ATOMIC + &OT ON + MINIMIZER DIIS + &END OT &OUTER_SCF EPS_SCF 1.0E-6 MAX_SCF 10 &END OUTER_SCF - &OT ON - MINIMIZER DIIS - &END &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -62,28 +71,20 @@ BASIS_SET_FILE_NAME BASIS_ADMM ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL - &KIND H - BASIS_SET DZVP-MOLOPT-GTH -BASIS_SET AUX_FIT cFIT3 - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET DZVP-MOLOPT-GTH -BASIS_SET AUX_FIT cFIT3 - POTENTIAL GTH-PBE-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 &END COORD + &KIND H + BASIS_SET DZVP-MOLOPT-GTH + BASIS_SET AUX_FIT cFIT3 + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-MOLOPT-GTH + BASIS_SET AUX_FIT cFIT3 + POTENTIAL GTH-PBE-q6 + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-BP-OPTX - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-admm-libxc/H2O-BP-PBEX.inp b/tests/QS/regtest-admm-libxc/H2O-BP-PBEX.inp index e6a2013048..2db1704239 100644 --- a/tests/QS/regtest-admm-libxc/H2O-BP-PBEX.inp +++ b/tests/QS/regtest-admm-libxc/H2O-BP-PBEX.inp @@ -1,60 +1,69 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-BP-PBEX + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT -BASIS_SET_FILE_NAME BASIS_ADMM + BASIS_SET_FILE_NAME BASIS_ADMM POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC PBEX_LIBXC + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - EXCH_CORRECTION_FUNC PBEX_LIBXC - ADMM_PURIFICATION_METHOD NONE - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC MAX_SCF 10 + SCF_GUESS ATOMIC + &OT ON + MINIMIZER DIIS + &END OT &OUTER_SCF EPS_SCF 1.0E-6 MAX_SCF 10 &END OUTER_SCF - &OT ON - MINIMIZER DIIS - &END &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -62,28 +71,20 @@ BASIS_SET_FILE_NAME BASIS_ADMM ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL - &KIND H - BASIS_SET DZVP-MOLOPT-GTH -BASIS_SET AUX_FIT cFIT3 - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET DZVP-MOLOPT-GTH -BASIS_SET AUX_FIT cFIT3 - POTENTIAL GTH-PBE-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 &END COORD + &KIND H + BASIS_SET DZVP-MOLOPT-GTH + BASIS_SET AUX_FIT cFIT3 + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-MOLOPT-GTH + BASIS_SET AUX_FIT cFIT3 + POTENTIAL GTH-PBE-q6 + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-BP-PBEX - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-admm-libxc/H2O-BP-cl-trunc.inp b/tests/QS/regtest-admm-libxc/H2O-BP-cl-trunc.inp index 3560670b84..f190da21ff 100644 --- a/tests/QS/regtest-admm-libxc/H2O-BP-cl-trunc.inp +++ b/tests/QS/regtest-admm-libxc/H2O-BP-cl-trunc.inp @@ -1,63 +1,72 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-BP-cl + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT -BASIS_SET_FILE_NAME BASIS_ADMM + BASIS_SET_FILE_NAME BASIS_ADMM POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC DEFAULT_LIBXC + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - EXCH_CORRECTION_FUNC DEFAULT_LIBXC - ADMM_PURIFICATION_METHOD NONE - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC MAX_SCF 10 + SCF_GUESS ATOMIC + &OT ON + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF EPS_SCF 1.0E-6 MAX_SCF 10 &END OUTER_SCF - &OT ON - MINIMIZER DIIS - PRECONDITIONER FULL_ALL - &END &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.5 + OMEGA 0.5 + POTENTIAL_TYPE MIX_CL_TRUNC + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE MIX_CL_TRUNC - CUTOFF_RADIUS 2.5 - OMEGA 0.5 - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -65,28 +74,20 @@ BASIS_SET_FILE_NAME BASIS_ADMM ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL - &KIND H - BASIS_SET DZVP-MOLOPT-GTH -BASIS_SET AUX_FIT cFIT3 - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET DZVP-MOLOPT-GTH -BASIS_SET AUX_FIT cFIT3 - POTENTIAL GTH-PBE-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 &END COORD + &KIND H + BASIS_SET DZVP-MOLOPT-GTH + BASIS_SET AUX_FIT cFIT3 + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-MOLOPT-GTH + BASIS_SET AUX_FIT cFIT3 + POTENTIAL GTH-PBE-q6 + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-BP-cl - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-admm-libxc/H2O-BP-cl.inp b/tests/QS/regtest-admm-libxc/H2O-BP-cl.inp index 8ec79907a0..bdf00fd38a 100644 --- a/tests/QS/regtest-admm-libxc/H2O-BP-cl.inp +++ b/tests/QS/regtest-admm-libxc/H2O-BP-cl.inp @@ -1,62 +1,71 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-BP-cl + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT -BASIS_SET_FILE_NAME BASIS_ADMM + BASIS_SET_FILE_NAME BASIS_ADMM POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC DEFAULT_LIBXC + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - EXCH_CORRECTION_FUNC DEFAULT_LIBXC - ADMM_PURIFICATION_METHOD NONE - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC MAX_SCF 10 + SCF_GUESS ATOMIC + &OT ON + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF EPS_SCF 1.0E-6 MAX_SCF 10 &END OUTER_SCF - &OT ON - MINIMIZER DIIS - PRECONDITIONER FULL_ALL - &END &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + OMEGA 0.5 + POTENTIAL_TYPE MIX_CL + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE MIX_CL - OMEGA 0.5 - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -64,28 +73,20 @@ BASIS_SET_FILE_NAME BASIS_ADMM ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL - &KIND H - BASIS_SET DZVP-MOLOPT-GTH -BASIS_SET AUX_FIT cFIT3 - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET DZVP-MOLOPT-GTH -BASIS_SET AUX_FIT cFIT3 - POTENTIAL GTH-PBE-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 &END COORD + &KIND H + BASIS_SET DZVP-MOLOPT-GTH + BASIS_SET AUX_FIT cFIT3 + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-MOLOPT-GTH + BASIS_SET AUX_FIT cFIT3 + POTENTIAL GTH-PBE-q6 + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-BP-cl - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-admm-libxc/H2O-BP-lr.inp b/tests/QS/regtest-admm-libxc/H2O-BP-lr.inp index f17dbbc236..a703aa5092 100644 --- a/tests/QS/regtest-admm-libxc/H2O-BP-lr.inp +++ b/tests/QS/regtest-admm-libxc/H2O-BP-lr.inp @@ -1,62 +1,71 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-BP-lr + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT -BASIS_SET_FILE_NAME BASIS_ADMM + BASIS_SET_FILE_NAME BASIS_ADMM POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC DEFAULT_LIBXC + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - EXCH_CORRECTION_FUNC DEFAULT_LIBXC - ADMM_PURIFICATION_METHOD NONE - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC MAX_SCF 10 + SCF_GUESS ATOMIC + &OT ON + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF EPS_SCF 1.0E-6 MAX_SCF 10 &END OUTER_SCF - &OT ON - MINIMIZER DIIS - PRECONDITIONER FULL_ALL - &END &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + OMEGA 0.5 + POTENTIAL_TYPE LONGRANGE + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE LONGRANGE - OMEGA 0.5 - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -64,28 +73,20 @@ BASIS_SET_FILE_NAME BASIS_ADMM ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL - &KIND H - BASIS_SET DZVP-MOLOPT-GTH -BASIS_SET AUX_FIT cFIT3 - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET DZVP-MOLOPT-GTH -BASIS_SET AUX_FIT cFIT3 - POTENTIAL GTH-PBE-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 &END COORD + &KIND H + BASIS_SET DZVP-MOLOPT-GTH + BASIS_SET AUX_FIT cFIT3 + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-MOLOPT-GTH + BASIS_SET AUX_FIT cFIT3 + POTENTIAL GTH-PBE-q6 + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-BP-lr - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-admm-libxc/H2O-BP-sr.inp b/tests/QS/regtest-admm-libxc/H2O-BP-sr.inp index b59148ed54..9bbd66eec3 100644 --- a/tests/QS/regtest-admm-libxc/H2O-BP-sr.inp +++ b/tests/QS/regtest-admm-libxc/H2O-BP-sr.inp @@ -1,62 +1,71 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-BP-sr + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT -BASIS_SET_FILE_NAME BASIS_ADMM + BASIS_SET_FILE_NAME BASIS_ADMM POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC DEFAULT_LIBXC + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - EXCH_CORRECTION_FUNC DEFAULT_LIBXC - ADMM_PURIFICATION_METHOD NONE - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC MAX_SCF 10 + SCF_GUESS ATOMIC + &OT ON + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF EPS_SCF 1.0E-6 MAX_SCF 10 &END OUTER_SCF - &OT ON - MINIMIZER DIIS - PRECONDITIONER FULL_ALL - &END &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + OMEGA 0.5 + POTENTIAL_TYPE SHORTRANGE + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE SHORTRANGE - OMEGA 0.5 - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -64,28 +73,20 @@ BASIS_SET_FILE_NAME BASIS_ADMM ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL - &KIND H - BASIS_SET DZVP-MOLOPT-GTH -BASIS_SET AUX_FIT cFIT3 - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET DZVP-MOLOPT-GTH -BASIS_SET AUX_FIT cFIT3 - POTENTIAL GTH-PBE-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 &END COORD + &KIND H + BASIS_SET DZVP-MOLOPT-GTH + BASIS_SET AUX_FIT cFIT3 + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-MOLOPT-GTH + BASIS_SET AUX_FIT cFIT3 + POTENTIAL GTH-PBE-q6 + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-BP-sr - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-admm-qps-2/H2O-ADMMP-GAPW_force.inp b/tests/QS/regtest-admm-qps-2/H2O-ADMMP-GAPW_force.inp index 2b796f00e1..623269d8af 100644 --- a/tests/QS/regtest-admm-qps-2/H2O-ADMMP-GAPW_force.inp +++ b/tests/QS/regtest-admm-qps-2/H2O-ADMMP-GAPW_force.inp @@ -1,70 +1,72 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME BASIS_ccGRB_UZH - BASIS_SET_FILE_NAME BASIS_ADMM_UZH - POTENTIAL_FILE_NAME POTENTIAL_UZH - &MGRID - CUTOFF 240 - REL_CUTOFF 40 - &END MGRID - &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_PURIFICATION_METHOD NONE - METHOD BASIS_PROJECTION - EXCH_SCALING_MODEL MERLOT - &END - &QS - EPS_DEFAULT 1.0E-12 - METHOD GAPW - &END - &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - &END SCF - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - FRACTION 1.0 - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - &END - &SCREENING - EPS_SCHWARZ 1.0E-10 - EPS_SCHWARZ_FORCES 1.0E-10 - &END - &END - &END XC - &END DFT - &SUBSYS - &CELL - ABC 4.5 4.5 4.5 - &END CELL - &TOPOLOGY - &END - &COORD - O 0.000000 0.000000 -0.045587 - H 0.000000 -0.757136 0.510545 - H 0.000000 0.757136 0.510545 - &END COORD - &KIND H - BASIS_SET ccGRB-D-q1 - BASIS_SET AUX_FIT admm-dz-q1 - POTENTIAL GTH-HYB-q1 - &END KIND - &KIND O - BASIS_SET ccGRB-D-q6 - BASIS_SET AUX_FIT admm-dz-q6 - POTENTIAL GTH-HYB-q6 - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT H2O-ADMMP-GAPW - PRINT_LEVEL MEDIUM - RUN_TYPE DEBUG + PRINT_LEVEL MEDIUM + PROJECT H2O-ADMMP-GAPW + RUN_TYPE DEBUG &END GLOBAL + &DEBUG - CHECK_ATOM_FORCE 1 Z -&END + CHECK_ATOM_FORCE 1 Z +&END DEBUG + +&FORCE_EVAL + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME BASIS_ccGRB_UZH + BASIS_SET_FILE_NAME BASIS_ADMM_UZH + POTENTIAL_FILE_NAME POTENTIAL_UZH + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_SCALING_MODEL MERLOT + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD + &MGRID + CUTOFF 240 + REL_CUTOFF 40 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + METHOD GAPW + &END QS + &SCF + EPS_SCF 1.0E-6 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + FRACTION 1.0 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL + &SCREENING + EPS_SCHWARZ 1.0E-10 + EPS_SCHWARZ_FORCES 1.0E-10 + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.5 4.5 4.5 + &END CELL + &COORD + O 0.000000 0.000000 -0.045587 + H 0.000000 -0.757136 0.510545 + H 0.000000 0.757136 0.510545 + &END COORD + &KIND H + BASIS_SET ccGRB-D-q1 + BASIS_SET AUX_FIT admm-dz-q1 + POTENTIAL GTH-HYB-q1 + &END KIND + &KIND O + BASIS_SET ccGRB-D-q6 + BASIS_SET AUX_FIT admm-dz-q6 + POTENTIAL GTH-HYB-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-admm-qps-2/H2O-ADMMQ-OPTX_geopt.inp b/tests/QS/regtest-admm-qps-2/H2O-ADMMQ-OPTX_geopt.inp index 2e4adb3bf2..98700eb8a7 100644 --- a/tests/QS/regtest-admm-qps-2/H2O-ADMMQ-OPTX_geopt.inp +++ b/tests/QS/regtest-admm-qps-2/H2O-ADMMQ-OPTX_geopt.inp @@ -1,74 +1,76 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME BASIS_ccGRB_UZH - BASIS_SET_FILE_NAME BASIS_ADMM_UZH - POTENTIAL_FILE_NAME POTENTIAL_UZH - &MGRID - CUTOFF 240 - REL_CUTOFF 40 - &END MGRID - &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_PURIFICATION_METHOD NONE - METHOD CHARGE_CONSTRAINED_PROJECTION - EXCH_SCALING_MODEL NONE - EXCH_CORRECTION_FUNC OPTX - &END - &QS - EPS_DEFAULT 1.0E-12 - METHOD GPW - &END - &SCF - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 - SCF_GUESS ATOMIC - &END SCF - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - FRACTION 1.0 - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - &END - &SCREENING - EPS_SCHWARZ 1.0E-10 - EPS_SCHWARZ_FORCES 1.0E-10 - &END - &END - &END XC - &END DFT - &SUBSYS - &CELL - ABC 4.5 4.5 4.5 - &END CELL - &TOPOLOGY - &END - &COORD - O 0.000000 0.000000 -0.045587 - H 0.000000 -0.757136 0.510545 - H 0.000000 0.757136 0.510545 - &END COORD - &KIND H - BASIS_SET ccGRB-D-q1 - BASIS_SET AUX_FIT admm-dz-q1 - POTENTIAL GTH-HYB-q1 - &END KIND - &KIND O - BASIS_SET ccGRB-D-q6 - BASIS_SET AUX_FIT admm-dz-q6 - POTENTIAL GTH-HYB-q6 - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT H2O-ADMMQ-OPTX_geopt - PRINT_LEVEL MEDIUM - RUN_TYPE GEO_OPT + PRINT_LEVEL MEDIUM + PROJECT H2O-ADMMQ-OPTX_geopt + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION - &GEO_OPT - MAX_ITER 1 - &END GEO_OPT + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT &END MOTION + +&FORCE_EVAL + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME BASIS_ccGRB_UZH + BASIS_SET_FILE_NAME BASIS_ADMM_UZH + POTENTIAL_FILE_NAME POTENTIAL_UZH + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC OPTX + EXCH_SCALING_MODEL NONE + METHOD CHARGE_CONSTRAINED_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD + &MGRID + CUTOFF 240 + REL_CUTOFF 40 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + METHOD GPW + &END QS + &SCF + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 5 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + FRACTION 1.0 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL + &SCREENING + EPS_SCHWARZ 1.0E-10 + EPS_SCHWARZ_FORCES 1.0E-10 + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.5 4.5 4.5 + &END CELL + &COORD + O 0.000000 0.000000 -0.045587 + H 0.000000 -0.757136 0.510545 + H 0.000000 0.757136 0.510545 + &END COORD + &KIND H + BASIS_SET ccGRB-D-q1 + BASIS_SET AUX_FIT admm-dz-q1 + POTENTIAL GTH-HYB-q1 + &END KIND + &KIND O + BASIS_SET ccGRB-D-q6 + BASIS_SET AUX_FIT admm-dz-q6 + POTENTIAL GTH-HYB-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-admm-qps-2/H2O-ADMMS-HYB_stress.inp b/tests/QS/regtest-admm-qps-2/H2O-ADMMS-HYB_stress.inp index 605345b56d..121002a8d6 100644 --- a/tests/QS/regtest-admm-qps-2/H2O-ADMMS-HYB_stress.inp +++ b/tests/QS/regtest-admm-qps-2/H2O-ADMMS-HYB_stress.inp @@ -1,77 +1,78 @@ -&FORCE_EVAL - METHOD Quickstep - STRESS_TENSOR ANALYTICAL - &PRINT - &STRESS_TENSOR - COMPONENTS - &END - &END - &DFT - BASIS_SET_FILE_NAME BASIS_ccGRB_UZH - BASIS_SET_FILE_NAME BASIS_ADMM_UZH - POTENTIAL_FILE_NAME POTENTIAL_UZH - &MGRID - CUTOFF 240 - REL_CUTOFF 40 - &END MGRID - &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_PURIFICATION_METHOD NONE - METHOD CHARGE_CONSTRAINED_PROJECTION - EXCH_SCALING_MODEL MERLOT - &END - &QS - EPS_DEFAULT 1.0E-12 - METHOD GPW - &END - &SCF - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 - SCF_GUESS ATOMIC - &END SCF - &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.55 - &END - &END XC_FUNCTIONAL - &HF - FRACTION 0.45 - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - &END - &SCREENING - EPS_SCHWARZ 1.0E-10 - EPS_SCHWARZ_FORCES 1.0E-10 - &END - &END - &END XC - &END DFT - &SUBSYS - &CELL - ABC 4.5 4.5 4.5 - &END CELL - &TOPOLOGY - &END - &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - &END COORD - &KIND H - BASIS_SET ccGRB-D-q1 - BASIS_SET AUX_FIT admm-dz-q1 - POTENTIAL GTH-HYB-q1 - &END KIND - &KIND O - BASIS_SET ccGRB-D-q6 - BASIS_SET AUX_FIT admm-dz-q6 - POTENTIAL GTH-HYB-q6 - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT H2O-ADMMS-HYB_stress - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY_FORCE + PRINT_LEVEL MEDIUM + PROJECT H2O-ADMMS-HYB_stress + RUN_TYPE ENERGY_FORCE &END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + STRESS_TENSOR ANALYTICAL + &DFT + BASIS_SET_FILE_NAME BASIS_ccGRB_UZH + BASIS_SET_FILE_NAME BASIS_ADMM_UZH + POTENTIAL_FILE_NAME POTENTIAL_UZH + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_SCALING_MODEL MERLOT + METHOD CHARGE_CONSTRAINED_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD + &MGRID + CUTOFF 240 + REL_CUTOFF 40 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + METHOD GPW + &END QS + &SCF + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 5 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + FRACTION 0.45 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL + &SCREENING + EPS_SCHWARZ 1.0E-10 + EPS_SCHWARZ_FORCES 1.0E-10 + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_X 0.55 + &END PBE + &END XC_FUNCTIONAL + &END XC + &END DFT + &PRINT + &STRESS_TENSOR + COMPONENTS + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + ABC 4.5 4.5 4.5 + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET ccGRB-D-q1 + BASIS_SET AUX_FIT admm-dz-q1 + POTENTIAL GTH-HYB-q1 + &END KIND + &KIND O + BASIS_SET ccGRB-D-q6 + BASIS_SET AUX_FIT admm-dz-q6 + POTENTIAL GTH-HYB-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-admm-qps-2/O2-ADMMP-HYB_geopt.inp b/tests/QS/regtest-admm-qps-2/O2-ADMMP-HYB_geopt.inp index e9c2ca8866..24df592a83 100644 --- a/tests/QS/regtest-admm-qps-2/O2-ADMMP-HYB_geopt.inp +++ b/tests/QS/regtest-admm-qps-2/O2-ADMMP-HYB_geopt.inp @@ -1,78 +1,80 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME BASIS_ccGRB_UZH - BASIS_SET_FILE_NAME BASIS_ADMM_UZH - POTENTIAL_FILE_NAME POTENTIAL_UZH - &MGRID - CUTOFF 240 - REL_CUTOFF 50 - &END MGRID - &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_PURIFICATION_METHOD NONE - METHOD BASIS_PROJECTION - EXCH_SCALING_MODEL MERLOT - &END - &POISSON - POISSON_SOLVER MT - PERIODIC NONE - &END - LSD - MULTIPLICITY 3 - &QS - EPS_DEFAULT 1.0E-12 - METHOD GPW - &END - &SCF - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 3 - SCF_GUESS ATOMIC - &END SCF - &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.55 - &END - &END XC_FUNCTIONAL - &HF - FRACTION 0.45 - &SCREENING - EPS_SCHWARZ 1.0E-10 - EPS_SCHWARZ_FORCES 1.0E-10 - &END - &END - &END XC - &END DFT - &SUBSYS - &CELL - ABC 4.0 4.0 6.0 - PERIODIC NONE - &END CELL - &TOPOLOGY - &END - &COORD - O 0.000000 0.000000 0.000000 - O 0.000000 0.000000 1.200000 - &END COORD - &KIND H - BASIS_SET ccGRB-D-q1 - BASIS_SET AUX_FIT admm-dz-q1 - POTENTIAL GTH-HYB-q1 - &END KIND - &KIND O - BASIS_SET ccGRB-D-q6 - BASIS_SET AUX_FIT admm-dz-q6 - POTENTIAL GTH-HYB-q6 - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT O2-ADMMP-HYB_geopt - PRINT_LEVEL MEDIUM - RUN_TYPE GEO_OPT + PRINT_LEVEL MEDIUM + PROJECT O2-ADMMP-HYB_geopt + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION - &GEO_OPT - MAX_ITER 1 - &END + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT &END MOTION + +&FORCE_EVAL + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME BASIS_ccGRB_UZH + BASIS_SET_FILE_NAME BASIS_ADMM_UZH + LSD + MULTIPLICITY 3 + POTENTIAL_FILE_NAME POTENTIAL_UZH + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_SCALING_MODEL MERLOT + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD + &MGRID + CUTOFF 240 + REL_CUTOFF 50 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + EPS_DEFAULT 1.0E-12 + METHOD GPW + &END QS + &SCF + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 3 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + FRACTION 0.45 + &SCREENING + EPS_SCHWARZ 1.0E-10 + EPS_SCHWARZ_FORCES 1.0E-10 + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_X 0.55 + &END PBE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.0 4.0 6.0 + PERIODIC NONE + &END CELL + &COORD + O 0.000000 0.000000 0.000000 + O 0.000000 0.000000 1.200000 + &END COORD + &KIND H + BASIS_SET ccGRB-D-q1 + BASIS_SET AUX_FIT admm-dz-q1 + POTENTIAL GTH-HYB-q1 + &END KIND + &KIND O + BASIS_SET ccGRB-D-q6 + BASIS_SET AUX_FIT admm-dz-q6 + POTENTIAL GTH-HYB-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-admm-qps-2/O2-ADMMQ-GAPW_stress.inp b/tests/QS/regtest-admm-qps-2/O2-ADMMQ-GAPW_stress.inp index 886f0b60b1..5ca4a6e6b9 100644 --- a/tests/QS/regtest-admm-qps-2/O2-ADMMQ-GAPW_stress.inp +++ b/tests/QS/regtest-admm-qps-2/O2-ADMMQ-GAPW_stress.inp @@ -1,75 +1,76 @@ -&FORCE_EVAL - METHOD Quickstep - STRESS_TENSOR ANALYTICAL - &PRINT - &STRESS_TENSOR - COMPONENTS - &END - &END - &DFT - BASIS_SET_FILE_NAME BASIS_ccGRB_UZH - BASIS_SET_FILE_NAME BASIS_ADMM_UZH - POTENTIAL_FILE_NAME POTENTIAL_UZH - &MGRID - CUTOFF 240 - REL_CUTOFF 40 - &END MGRID - &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_PURIFICATION_METHOD NONE - METHOD CHARGE_CONSTRAINED_PROJECTION - EXCH_SCALING_MODEL NONE - &END - LSD - MULTIPLICITY 3 - &QS - EPS_DEFAULT 1.0E-12 - METHOD GAPW - &END - &SCF - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 - SCF_GUESS ATOMIC - &END SCF - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - FRACTION 1.0 - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - &END - &SCREENING - EPS_SCHWARZ 1.0E-10 - EPS_SCHWARZ_FORCES 1.0E-10 - &END - &END - &END XC - &END DFT - &SUBSYS - &CELL - ABC 4.5 4.5 4.5 - &END CELL - &TOPOLOGY - &END - &COORD - O 0.000000 0.000000 0.000000 - O 0.000000 0.000000 1.160000 - &END COORD - &KIND H - BASIS_SET ccGRB-D-q1 - BASIS_SET AUX_FIT admm-dz-q1 - POTENTIAL GTH-HYB-q1 - &END KIND - &KIND O - BASIS_SET ccGRB-D-q6 - BASIS_SET AUX_FIT admm-dz-q6 - POTENTIAL GTH-HYB-q6 - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT O2-ADMMQ-GAPW - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY_FORCE + PRINT_LEVEL MEDIUM + PROJECT O2-ADMMQ-GAPW + RUN_TYPE ENERGY_FORCE &END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + STRESS_TENSOR ANALYTICAL + &DFT + BASIS_SET_FILE_NAME BASIS_ccGRB_UZH + BASIS_SET_FILE_NAME BASIS_ADMM_UZH + LSD + MULTIPLICITY 3 + POTENTIAL_FILE_NAME POTENTIAL_UZH + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_SCALING_MODEL NONE + METHOD CHARGE_CONSTRAINED_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD + &MGRID + CUTOFF 240 + REL_CUTOFF 40 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + METHOD GAPW + &END QS + &SCF + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 5 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + FRACTION 1.0 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL + &SCREENING + EPS_SCHWARZ 1.0E-10 + EPS_SCHWARZ_FORCES 1.0E-10 + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END DFT + &PRINT + &STRESS_TENSOR + COMPONENTS + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + ABC 4.5 4.5 4.5 + &END CELL + &COORD + O 0.000000 0.000000 0.000000 + O 0.000000 0.000000 1.160000 + &END COORD + &KIND H + BASIS_SET ccGRB-D-q1 + BASIS_SET AUX_FIT admm-dz-q1 + POTENTIAL GTH-HYB-q1 + &END KIND + &KIND O + BASIS_SET ccGRB-D-q6 + BASIS_SET AUX_FIT admm-dz-q6 + POTENTIAL GTH-HYB-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-admm-qps-2/O2-ADMMS-OPTX_force.inp b/tests/QS/regtest-admm-qps-2/O2-ADMMS-OPTX_force.inp index bde908267a..9722d8b40c 100644 --- a/tests/QS/regtest-admm-qps-2/O2-ADMMS-OPTX_force.inp +++ b/tests/QS/regtest-admm-qps-2/O2-ADMMS-OPTX_force.inp @@ -1,74 +1,76 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME BASIS_ccGRB_UZH - BASIS_SET_FILE_NAME BASIS_ADMM_UZH - POTENTIAL_FILE_NAME POTENTIAL_UZH - &MGRID - CUTOFF 240 - REL_CUTOFF 40 - &END MGRID - &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_PURIFICATION_METHOD NONE - METHOD CHARGE_CONSTRAINED_PROJECTION - EXCH_SCALING_MODEL MERLOT - EXCH_CORRECTION_FUNC OPTX - &END - &POISSON - POISSON_SOLVER MT - PERIODIC NONE - &END - LSD - MULTIPLICITY 3 - &QS - EPS_DEFAULT 1.0E-12 - METHOD GPW - &END - &SCF - SCF_GUESS ATOMIC - MAX_SCF 50 - EPS_SCF 1.0E-6 - &END SCF - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - FRACTION 1.0 - &SCREENING - EPS_SCHWARZ 1.0E-10 - EPS_SCHWARZ_FORCES 1.0E-10 - &END - &END - &END XC - &END DFT - &SUBSYS - &CELL - ABC 3.0 3.0 6.0 - PERIODIC NONE - &END CELL - &TOPOLOGY - &END - &COORD - O 0.000000 0.000000 0.000000 - O 0.000000 0.000000 1.160000 - &END COORD - &KIND H - BASIS_SET ccGRB-D-q1 - BASIS_SET AUX_FIT admm-dz-q1 - POTENTIAL GTH-HYB-q1 - &END KIND - &KIND O - BASIS_SET ccGRB-D-q6 - BASIS_SET AUX_FIT admm-dz-q6 - POTENTIAL GTH-HYB-q6 - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT O2-ADMMS-OPTX_force - PRINT_LEVEL MEDIUM - RUN_TYPE DEBUG + PRINT_LEVEL MEDIUM + PROJECT O2-ADMMS-OPTX_force + RUN_TYPE DEBUG &END GLOBAL + &DEBUG - CHECK_ATOM_FORCE 1 Z -&END + CHECK_ATOM_FORCE 1 Z +&END DEBUG + +&FORCE_EVAL + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME BASIS_ccGRB_UZH + BASIS_SET_FILE_NAME BASIS_ADMM_UZH + LSD + MULTIPLICITY 3 + POTENTIAL_FILE_NAME POTENTIAL_UZH + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC OPTX + EXCH_SCALING_MODEL MERLOT + METHOD CHARGE_CONSTRAINED_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD + &MGRID + CUTOFF 240 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + EPS_DEFAULT 1.0E-12 + METHOD GPW + &END QS + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + FRACTION 1.0 + &SCREENING + EPS_SCHWARZ 1.0E-10 + EPS_SCHWARZ_FORCES 1.0E-10 + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 3.0 3.0 6.0 + PERIODIC NONE + &END CELL + &COORD + O 0.000000 0.000000 0.000000 + O 0.000000 0.000000 1.160000 + &END COORD + &KIND H + BASIS_SET ccGRB-D-q1 + BASIS_SET AUX_FIT admm-dz-q1 + POTENTIAL GTH-HYB-q1 + &END KIND + &KIND O + BASIS_SET ccGRB-D-q6 + BASIS_SET AUX_FIT admm-dz-q6 + POTENTIAL GTH-HYB-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-admm-qps/H2O-ADMMP-GAPW.inp b/tests/QS/regtest-admm-qps/H2O-ADMMP-GAPW.inp index af76947bf2..9399fa2ecb 100644 --- a/tests/QS/regtest-admm-qps/H2O-ADMMP-GAPW.inp +++ b/tests/QS/regtest-admm-qps/H2O-ADMMP-GAPW.inp @@ -1,64 +1,65 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME BASIS_ccGRB_UZH - BASIS_SET_FILE_NAME BASIS_ADMM_UZH - POTENTIAL_FILE_NAME POTENTIAL_UZH - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END MGRID - &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_PURIFICATION_METHOD NONE - METHOD BASIS_PROJECTION - EXCH_SCALING_MODEL MERLOT - &END - &QS - EPS_DEFAULT 1.0E-12 - METHOD GAPW - &END - &SCF - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 - SCF_GUESS ATOMIC - &END SCF - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - FRACTION 1.0 - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - &END - &END - &END XC - &END DFT - &SUBSYS - &CELL - ABC 4.5 4.5 4.5 - &END CELL - &TOPOLOGY - &END - &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - &END COORD - &KIND H - BASIS_SET ccGRB-D-q1 - BASIS_SET AUX_FIT admm-dz-q1 - POTENTIAL GTH-HYB-q1 - &END KIND - &KIND O - BASIS_SET ccGRB-D-q6 - BASIS_SET AUX_FIT admm-dz-q6 - POTENTIAL GTH-HYB-q6 - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT H2O-ADMMP-GAPW - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY + PRINT_LEVEL MEDIUM + PROJECT H2O-ADMMP-GAPW + RUN_TYPE ENERGY &END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME BASIS_ccGRB_UZH + BASIS_SET_FILE_NAME BASIS_ADMM_UZH + POTENTIAL_FILE_NAME POTENTIAL_UZH + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_SCALING_MODEL MERLOT + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + METHOD GAPW + &END QS + &SCF + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 5 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + FRACTION 1.0 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.5 4.5 4.5 + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET ccGRB-D-q1 + BASIS_SET AUX_FIT admm-dz-q1 + POTENTIAL GTH-HYB-q1 + &END KIND + &KIND O + BASIS_SET ccGRB-D-q6 + BASIS_SET AUX_FIT admm-dz-q6 + POTENTIAL GTH-HYB-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-admm-qps/H2O-ADMMQ-OPTX.inp b/tests/QS/regtest-admm-qps/H2O-ADMMQ-OPTX.inp index 4c14c4655d..5e5f8d384a 100644 --- a/tests/QS/regtest-admm-qps/H2O-ADMMQ-OPTX.inp +++ b/tests/QS/regtest-admm-qps/H2O-ADMMQ-OPTX.inp @@ -1,65 +1,66 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME BASIS_ccGRB_UZH - BASIS_SET_FILE_NAME BASIS_ADMM_UZH - POTENTIAL_FILE_NAME POTENTIAL_UZH - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END MGRID - &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_PURIFICATION_METHOD NONE - METHOD CHARGE_CONSTRAINED_PROJECTION - EXCH_SCALING_MODEL NONE - EXCH_CORRECTION_FUNC OPTX - &END - &QS - EPS_DEFAULT 1.0E-12 - METHOD GPW - &END - &SCF - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 - SCF_GUESS ATOMIC - &END SCF - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - FRACTION 1.0 - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - &END - &END - &END XC - &END DFT - &SUBSYS - &CELL - ABC 4.5 4.5 4.5 - &END CELL - &TOPOLOGY - &END - &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - &END COORD - &KIND H - BASIS_SET ccGRB-D-q1 - BASIS_SET AUX_FIT admm-dz-q1 - POTENTIAL GTH-HYB-q1 - &END KIND - &KIND O - BASIS_SET ccGRB-D-q6 - BASIS_SET AUX_FIT admm-dz-q6 - POTENTIAL GTH-HYB-q6 - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT H2O-ADMMQ-OPTX - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY + PRINT_LEVEL MEDIUM + PROJECT H2O-ADMMQ-OPTX + RUN_TYPE ENERGY &END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME BASIS_ccGRB_UZH + BASIS_SET_FILE_NAME BASIS_ADMM_UZH + POTENTIAL_FILE_NAME POTENTIAL_UZH + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC OPTX + EXCH_SCALING_MODEL NONE + METHOD CHARGE_CONSTRAINED_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + METHOD GPW + &END QS + &SCF + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 5 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + FRACTION 1.0 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.5 4.5 4.5 + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET ccGRB-D-q1 + BASIS_SET AUX_FIT admm-dz-q1 + POTENTIAL GTH-HYB-q1 + &END KIND + &KIND O + BASIS_SET ccGRB-D-q6 + BASIS_SET AUX_FIT admm-dz-q6 + POTENTIAL GTH-HYB-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-admm-qps/H2O-ADMMS-HYB.inp b/tests/QS/regtest-admm-qps/H2O-ADMMS-HYB.inp index aae7ce59bc..8ee3c3f5e8 100644 --- a/tests/QS/regtest-admm-qps/H2O-ADMMS-HYB.inp +++ b/tests/QS/regtest-admm-qps/H2O-ADMMS-HYB.inp @@ -1,67 +1,68 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME BASIS_ccGRB_UZH - BASIS_SET_FILE_NAME BASIS_ADMM_UZH - POTENTIAL_FILE_NAME POTENTIAL_UZH - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END MGRID - &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_PURIFICATION_METHOD NONE - METHOD CHARGE_CONSTRAINED_PROJECTION - EXCH_SCALING_MODEL MERLOT - &END - &QS - EPS_DEFAULT 1.0E-12 - METHOD GPW - &END - &SCF - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 - SCF_GUESS ATOMIC - &END SCF - &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.55 - &END - &END XC_FUNCTIONAL - &HF - FRACTION 0.45 - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - &END - &END - &END XC - &END DFT - &SUBSYS - &CELL - ABC 4.5 4.5 4.5 - &END CELL - &TOPOLOGY - &END - &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - &END COORD - &KIND H - BASIS_SET ccGRB-D-q1 - BASIS_SET AUX_FIT admm-dz-q1 - POTENTIAL GTH-HYB-q1 - &END KIND - &KIND O - BASIS_SET ccGRB-D-q6 - BASIS_SET AUX_FIT admm-dz-q6 - POTENTIAL GTH-HYB-q6 - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT H2O-ADMMS-HYB - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY + PRINT_LEVEL MEDIUM + PROJECT H2O-ADMMS-HYB + RUN_TYPE ENERGY &END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME BASIS_ccGRB_UZH + BASIS_SET_FILE_NAME BASIS_ADMM_UZH + POTENTIAL_FILE_NAME POTENTIAL_UZH + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_SCALING_MODEL MERLOT + METHOD CHARGE_CONSTRAINED_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + METHOD GPW + &END QS + &SCF + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 5 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + FRACTION 0.45 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_X 0.55 + &END PBE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.5 4.5 4.5 + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET ccGRB-D-q1 + BASIS_SET AUX_FIT admm-dz-q1 + POTENTIAL GTH-HYB-q1 + &END KIND + &KIND O + BASIS_SET ccGRB-D-q6 + BASIS_SET AUX_FIT admm-dz-q6 + POTENTIAL GTH-HYB-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-admm-qps/O2-ADMMP-HYB.inp b/tests/QS/regtest-admm-qps/O2-ADMMP-HYB.inp index b24bfc854a..24f618e200 100644 --- a/tests/QS/regtest-admm-qps/O2-ADMMP-HYB.inp +++ b/tests/QS/regtest-admm-qps/O2-ADMMP-HYB.inp @@ -1,69 +1,70 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME BASIS_ccGRB_UZH - BASIS_SET_FILE_NAME BASIS_ADMM_UZH - POTENTIAL_FILE_NAME POTENTIAL_UZH - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END MGRID - &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_PURIFICATION_METHOD NONE - METHOD BASIS_PROJECTION - EXCH_SCALING_MODEL MERLOT - &END - &POISSON - POISSON_SOLVER MT - PERIODIC NONE - &END - LSD - MULTIPLICITY 3 - &QS - EPS_DEFAULT 1.0E-12 - METHOD GPW - &END - &SCF - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 - SCF_GUESS ATOMIC - &END SCF - &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.55 - &END - &END XC_FUNCTIONAL - &HF - FRACTION 0.45 - &END - &END XC - &END DFT - &SUBSYS - &CELL - ABC 6.0 6.0 6.0 - PERIODIC NONE - &END CELL - &TOPOLOGY - &END - &COORD - O 0.000000 0.000000 0.000000 - O 0.000000 0.000000 1.160000 - &END COORD - &KIND H - BASIS_SET ccGRB-D-q1 - BASIS_SET AUX_FIT admm-dz-q1 - POTENTIAL GTH-HYB-q1 - &END KIND - &KIND O - BASIS_SET ccGRB-D-q6 - BASIS_SET AUX_FIT admm-dz-q6 - POTENTIAL GTH-HYB-q6 - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT O2-ADMMP-HYB - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY + PRINT_LEVEL MEDIUM + PROJECT O2-ADMMP-HYB + RUN_TYPE ENERGY &END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME BASIS_ccGRB_UZH + BASIS_SET_FILE_NAME BASIS_ADMM_UZH + LSD + MULTIPLICITY 3 + POTENTIAL_FILE_NAME POTENTIAL_UZH + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_SCALING_MODEL MERLOT + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + EPS_DEFAULT 1.0E-12 + METHOD GPW + &END QS + &SCF + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 5 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + FRACTION 0.45 + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_X 0.55 + &END PBE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 6.0 6.0 6.0 + PERIODIC NONE + &END CELL + &COORD + O 0.000000 0.000000 0.000000 + O 0.000000 0.000000 1.160000 + &END COORD + &KIND H + BASIS_SET ccGRB-D-q1 + BASIS_SET AUX_FIT admm-dz-q1 + POTENTIAL GTH-HYB-q1 + &END KIND + &KIND O + BASIS_SET ccGRB-D-q6 + BASIS_SET AUX_FIT admm-dz-q6 + POTENTIAL GTH-HYB-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-admm-qps/O2-ADMMQ-GAPW.inp b/tests/QS/regtest-admm-qps/O2-ADMMQ-GAPW.inp index b20e180cd8..2290879ead 100644 --- a/tests/QS/regtest-admm-qps/O2-ADMMQ-GAPW.inp +++ b/tests/QS/regtest-admm-qps/O2-ADMMQ-GAPW.inp @@ -1,66 +1,67 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME BASIS_ccGRB_UZH - BASIS_SET_FILE_NAME BASIS_ADMM_UZH - POTENTIAL_FILE_NAME POTENTIAL_UZH - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END MGRID - &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_PURIFICATION_METHOD NONE - METHOD CHARGE_CONSTRAINED_PROJECTION - EXCH_SCALING_MODEL NONE - &END - &POISSON - POISSON_SOLVER MT - PERIODIC NONE - &END - LSD - MULTIPLICITY 3 - &QS - EPS_DEFAULT 1.0E-12 - METHOD GAPW - &END - &SCF - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 - SCF_GUESS ATOMIC - &END SCF - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - FRACTION 1.0 - &END - &END XC - &END DFT - &SUBSYS - &CELL - ABC 6.0 6.0 6.0 - PERIODIC NONE - &END CELL - &TOPOLOGY - &END - &COORD - O 0.000000 0.000000 0.000000 - O 0.000000 0.000000 1.160000 - &END COORD - &KIND H - BASIS_SET ccGRB-D-q1 - BASIS_SET AUX_FIT admm-dz-q1 - POTENTIAL GTH-HYB-q1 - &END KIND - &KIND O - BASIS_SET ccGRB-D-q6 - BASIS_SET AUX_FIT admm-dz-q6 - POTENTIAL GTH-HYB-q6 - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT O2-ADMMQ-GAPW - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY + PRINT_LEVEL MEDIUM + PROJECT O2-ADMMQ-GAPW + RUN_TYPE ENERGY &END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME BASIS_ccGRB_UZH + BASIS_SET_FILE_NAME BASIS_ADMM_UZH + LSD + MULTIPLICITY 3 + POTENTIAL_FILE_NAME POTENTIAL_UZH + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_SCALING_MODEL NONE + METHOD CHARGE_CONSTRAINED_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + EPS_DEFAULT 1.0E-12 + METHOD GAPW + &END QS + &SCF + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 5 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + FRACTION 1.0 + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 6.0 6.0 6.0 + PERIODIC NONE + &END CELL + &COORD + O 0.000000 0.000000 0.000000 + O 0.000000 0.000000 1.160000 + &END COORD + &KIND H + BASIS_SET ccGRB-D-q1 + BASIS_SET AUX_FIT admm-dz-q1 + POTENTIAL GTH-HYB-q1 + &END KIND + &KIND O + BASIS_SET ccGRB-D-q6 + BASIS_SET AUX_FIT admm-dz-q6 + POTENTIAL GTH-HYB-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-admm-qps/O2-ADMMS-OPTX.inp b/tests/QS/regtest-admm-qps/O2-ADMMS-OPTX.inp index 4109d7bb8a..203d69aaab 100644 --- a/tests/QS/regtest-admm-qps/O2-ADMMS-OPTX.inp +++ b/tests/QS/regtest-admm-qps/O2-ADMMS-OPTX.inp @@ -1,67 +1,68 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME BASIS_ccGRB_UZH - BASIS_SET_FILE_NAME BASIS_ADMM_UZH - POTENTIAL_FILE_NAME POTENTIAL_UZH - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END MGRID - &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_PURIFICATION_METHOD NONE - METHOD CHARGE_CONSTRAINED_PROJECTION - EXCH_SCALING_MODEL MERLOT - EXCH_CORRECTION_FUNC OPTX - &END - &POISSON - POISSON_SOLVER MT - PERIODIC NONE - &END - LSD - MULTIPLICITY 3 - &QS - EPS_DEFAULT 1.0E-12 - METHOD GPW - &END - &SCF - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 - SCF_GUESS ATOMIC - &END SCF - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - FRACTION 1.0 - &END - &END XC - &END DFT - &SUBSYS - &CELL - ABC 6.0 6.0 6.0 - PERIODIC NONE - &END CELL - &TOPOLOGY - &END - &COORD - O 0.000000 0.000000 0.000000 - O 0.000000 0.000000 1.160000 - &END COORD - &KIND H - BASIS_SET ccGRB-D-q1 - BASIS_SET AUX_FIT admm-dz-q1 - POTENTIAL GTH-HYB-q1 - &END KIND - &KIND O - BASIS_SET ccGRB-D-q6 - BASIS_SET AUX_FIT admm-dz-q6 - POTENTIAL GTH-HYB-q6 - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT O2-ADMMS-OPTX - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY + PRINT_LEVEL MEDIUM + PROJECT O2-ADMMS-OPTX + RUN_TYPE ENERGY &END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME BASIS_ccGRB_UZH + BASIS_SET_FILE_NAME BASIS_ADMM_UZH + LSD + MULTIPLICITY 3 + POTENTIAL_FILE_NAME POTENTIAL_UZH + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC OPTX + EXCH_SCALING_MODEL MERLOT + METHOD CHARGE_CONSTRAINED_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + EPS_DEFAULT 1.0E-12 + METHOD GPW + &END QS + &SCF + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 5 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + FRACTION 1.0 + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 6.0 6.0 6.0 + PERIODIC NONE + &END CELL + &COORD + O 0.000000 0.000000 0.000000 + O 0.000000 0.000000 1.160000 + &END COORD + &KIND H + BASIS_SET ccGRB-D-q1 + BASIS_SET AUX_FIT admm-dz-q1 + POTENTIAL GTH-HYB-q1 + &END KIND + &KIND O + BASIS_SET ccGRB-D-q6 + BASIS_SET AUX_FIT admm-dz-q6 + POTENTIAL GTH-HYB-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-admm-type/H2O-ADMM1.inp b/tests/QS/regtest-admm-type/H2O-ADMM1.inp index 35f161a66f..145c3d56f0 100644 --- a/tests/QS/regtest-admm-type/H2O-ADMM1.inp +++ b/tests/QS/regtest-admm-type/H2O-ADMM1.inp @@ -1,64 +1,65 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME BASIS_ccGRB_UZH - BASIS_SET_FILE_NAME BASIS_ADMM_UZH - POTENTIAL_FILE_NAME POTENTIAL_UZH - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END MGRID - &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_TYPE ADMM1 - EXCH_CORRECTION_FUNC PBEX - &END - &QS - EPS_DEFAULT 1.0E-12 - METHOD GPW - &END - &SCF - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 - SCF_GUESS ATOMIC - &END SCF - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - FRACTION 1.0 - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - &END - &END - &END XC - &END DFT - &SUBSYS - &CELL - ABC 4.5 4.5 4.5 - PERIODIC NONE - &END CELL - &TOPOLOGY - &END - &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - &END COORD - &KIND H - BASIS_SET ccGRB-D-q1 - BASIS_SET AUX_FIT admm-dz-q1 - POTENTIAL GTH-HYB-q1 - &END KIND - &KIND O - BASIS_SET ccGRB-D-q6 - BASIS_SET AUX_FIT admm-dz-q6 - POTENTIAL GTH-HYB-q6 - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT H2O-ADMM1 - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY + PRINT_LEVEL MEDIUM + PROJECT H2O-ADMM1 + RUN_TYPE ENERGY &END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME BASIS_ccGRB_UZH + BASIS_SET_FILE_NAME BASIS_ADMM_UZH + POTENTIAL_FILE_NAME POTENTIAL_UZH + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_TYPE ADMM1 + EXCH_CORRECTION_FUNC PBEX + &END AUXILIARY_DENSITY_MATRIX_METHOD + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + METHOD GPW + &END QS + &SCF + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 5 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + FRACTION 1.0 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.5 4.5 4.5 + PERIODIC NONE + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET ccGRB-D-q1 + BASIS_SET AUX_FIT admm-dz-q1 + POTENTIAL GTH-HYB-q1 + &END KIND + &KIND O + BASIS_SET ccGRB-D-q6 + BASIS_SET AUX_FIT admm-dz-q6 + POTENTIAL GTH-HYB-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-admm-type/H2O-ADMM2.inp b/tests/QS/regtest-admm-type/H2O-ADMM2.inp index e2716abe4a..1c0b6005ea 100644 --- a/tests/QS/regtest-admm-type/H2O-ADMM2.inp +++ b/tests/QS/regtest-admm-type/H2O-ADMM2.inp @@ -1,68 +1,69 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME BASIS_ccGRB_UZH - BASIS_SET_FILE_NAME BASIS_ADMM_UZH - POTENTIAL_FILE_NAME POTENTIAL_UZH - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END MGRID - &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_TYPE ADMM2 - EXCH_CORRECTION_FUNC NONE - &END - &QS - EPS_DEFAULT 1.0E-12 - METHOD GPW - &END - &SCF - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - &END OT - &END SCF - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - FRACTION 1.0 - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - &END - &END - &END XC - &END DFT - &SUBSYS - &CELL - ABC 4.5 4.5 4.5 - PERIODIC NONE - &END CELL - &TOPOLOGY - &END - &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - &END COORD - &KIND H - BASIS_SET ccGRB-D-q1 - BASIS_SET AUX_FIT admm-dz-q1 - POTENTIAL GTH-HYB-q1 - &END KIND - &KIND O - BASIS_SET ccGRB-D-q6 - BASIS_SET AUX_FIT admm-dz-q6 - POTENTIAL GTH-HYB-q6 - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT H2O-ADMM2 - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY + PRINT_LEVEL MEDIUM + PROJECT H2O-ADMM2 + RUN_TYPE ENERGY &END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME BASIS_ccGRB_UZH + BASIS_SET_FILE_NAME BASIS_ADMM_UZH + POTENTIAL_FILE_NAME POTENTIAL_UZH + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_TYPE ADMM2 + EXCH_CORRECTION_FUNC NONE + &END AUXILIARY_DENSITY_MATRIX_METHOD + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + METHOD GPW + &END QS + &SCF + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 5 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT + &END SCF + &XC + &HF + FRACTION 1.0 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.5 4.5 4.5 + PERIODIC NONE + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET ccGRB-D-q1 + BASIS_SET AUX_FIT admm-dz-q1 + POTENTIAL GTH-HYB-q1 + &END KIND + &KIND O + BASIS_SET ccGRB-D-q6 + BASIS_SET AUX_FIT admm-dz-q6 + POTENTIAL GTH-HYB-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-admm-type/H2O-ADMMP-GAPW.inp b/tests/QS/regtest-admm-type/H2O-ADMMP-GAPW.inp index 4c0b18910a..4b34d4e087 100644 --- a/tests/QS/regtest-admm-type/H2O-ADMMP-GAPW.inp +++ b/tests/QS/regtest-admm-type/H2O-ADMMP-GAPW.inp @@ -1,63 +1,64 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME BASIS_ccGRB_UZH - BASIS_SET_FILE_NAME BASIS_ADMM_UZH - POTENTIAL_FILE_NAME POTENTIAL_UZH - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END MGRID - &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_TYPE ADMMP - &END - &QS - EPS_DEFAULT 1.0E-12 - METHOD GAPW - &END - &SCF - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 - SCF_GUESS ATOMIC - &END SCF - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - FRACTION 1.0 - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - &END - &END - &END XC - &END DFT - &SUBSYS - &CELL - ABC 4.5 4.5 4.5 - PERIODIC NONE - &END CELL - &TOPOLOGY - &END - &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - &END COORD - &KIND H - BASIS_SET ccGRB-D-q1 - BASIS_SET AUX_FIT admm-dz-q1 - POTENTIAL GTH-HYB-q1 - &END KIND - &KIND O - BASIS_SET ccGRB-D-q6 - BASIS_SET AUX_FIT admm-dz-q6 - POTENTIAL GTH-HYB-q6 - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT H2O-ADMMP - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY + PRINT_LEVEL MEDIUM + PROJECT H2O-ADMMP + RUN_TYPE ENERGY &END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME BASIS_ccGRB_UZH + BASIS_SET_FILE_NAME BASIS_ADMM_UZH + POTENTIAL_FILE_NAME POTENTIAL_UZH + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_TYPE ADMMP + &END AUXILIARY_DENSITY_MATRIX_METHOD + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + METHOD GAPW + &END QS + &SCF + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 5 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + FRACTION 1.0 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.5 4.5 4.5 + PERIODIC NONE + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET ccGRB-D-q1 + BASIS_SET AUX_FIT admm-dz-q1 + POTENTIAL GTH-HYB-q1 + &END KIND + &KIND O + BASIS_SET ccGRB-D-q6 + BASIS_SET AUX_FIT admm-dz-q6 + POTENTIAL GTH-HYB-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-admm-type/H2O-ADMMQ-OPTX.inp b/tests/QS/regtest-admm-type/H2O-ADMMQ-OPTX.inp index 2cb288f934..998c628fd8 100644 --- a/tests/QS/regtest-admm-type/H2O-ADMMQ-OPTX.inp +++ b/tests/QS/regtest-admm-type/H2O-ADMMQ-OPTX.inp @@ -1,64 +1,65 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME BASIS_ccGRB_UZH - BASIS_SET_FILE_NAME BASIS_ADMM_UZH - POTENTIAL_FILE_NAME POTENTIAL_UZH - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END MGRID - &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_TYPE ADMMQ - EXCH_CORRECTION_FUNC OPTX - &END - &QS - EPS_DEFAULT 1.0E-12 - METHOD GPW - &END - &SCF - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 - SCF_GUESS ATOMIC - &END SCF - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - FRACTION 1.0 - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - &END - &END - &END XC - &END DFT - &SUBSYS - &CELL - ABC 4.5 4.5 4.5 - PERIODIC NONE - &END CELL - &TOPOLOGY - &END - &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - &END COORD - &KIND H - BASIS_SET ccGRB-D-q1 - BASIS_SET AUX_FIT admm-dz-q1 - POTENTIAL GTH-HYB-q1 - &END KIND - &KIND O - BASIS_SET ccGRB-D-q6 - BASIS_SET AUX_FIT admm-dz-q6 - POTENTIAL GTH-HYB-q6 - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT H2O-ADMMQ - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY + PRINT_LEVEL MEDIUM + PROJECT H2O-ADMMQ + RUN_TYPE ENERGY &END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME BASIS_ccGRB_UZH + BASIS_SET_FILE_NAME BASIS_ADMM_UZH + POTENTIAL_FILE_NAME POTENTIAL_UZH + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_TYPE ADMMQ + EXCH_CORRECTION_FUNC OPTX + &END AUXILIARY_DENSITY_MATRIX_METHOD + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + METHOD GPW + &END QS + &SCF + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 5 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + FRACTION 1.0 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.5 4.5 4.5 + PERIODIC NONE + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET ccGRB-D-q1 + BASIS_SET AUX_FIT admm-dz-q1 + POTENTIAL GTH-HYB-q1 + &END KIND + &KIND O + BASIS_SET ccGRB-D-q6 + BASIS_SET AUX_FIT admm-dz-q6 + POTENTIAL GTH-HYB-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-admm-type/H2O-ADMMS-HYB.inp b/tests/QS/regtest-admm-type/H2O-ADMMS-HYB.inp index f5c54194f8..af05d82ab3 100644 --- a/tests/QS/regtest-admm-type/H2O-ADMMS-HYB.inp +++ b/tests/QS/regtest-admm-type/H2O-ADMMS-HYB.inp @@ -1,66 +1,67 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME BASIS_ccGRB_UZH - BASIS_SET_FILE_NAME BASIS_ADMM_UZH - POTENTIAL_FILE_NAME POTENTIAL_UZH - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END MGRID - &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_TYPE ADMMS - &END - &QS - EPS_DEFAULT 1.0E-12 - METHOD GPW - &END - &SCF - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 - SCF_GUESS ATOMIC - &END SCF - &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.55 - &END - &END XC_FUNCTIONAL - &HF - FRACTION 0.45 - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - &END - &END - &END XC - &END DFT - &SUBSYS - &CELL - ABC 4.5 4.5 4.5 - PERIODIC NONE - &END CELL - &TOPOLOGY - &END - &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - &END COORD - &KIND H - BASIS_SET ccGRB-D-q1 - BASIS_SET AUX_FIT admm-dz-q1 - POTENTIAL GTH-HYB-q1 - &END KIND - &KIND O - BASIS_SET ccGRB-D-q6 - BASIS_SET AUX_FIT admm-dz-q6 - POTENTIAL GTH-HYB-q6 - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT H2O-ADMMS - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY + PRINT_LEVEL MEDIUM + PROJECT H2O-ADMMS + RUN_TYPE ENERGY &END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME BASIS_ccGRB_UZH + BASIS_SET_FILE_NAME BASIS_ADMM_UZH + POTENTIAL_FILE_NAME POTENTIAL_UZH + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_TYPE ADMMS + &END AUXILIARY_DENSITY_MATRIX_METHOD + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + METHOD GPW + &END QS + &SCF + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 5 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + FRACTION 0.45 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_X 0.55 + &END PBE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.5 4.5 4.5 + PERIODIC NONE + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET ccGRB-D-q1 + BASIS_SET AUX_FIT admm-dz-q1 + POTENTIAL GTH-HYB-q1 + &END KIND + &KIND O + BASIS_SET ccGRB-D-q6 + BASIS_SET AUX_FIT admm-dz-q6 + POTENTIAL GTH-HYB-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-all-electron/H2O-rhotot-cube.inp b/tests/QS/regtest-all-electron/H2O-rhotot-cube.inp index 2a940af8d0..a3bc943a1a 100644 --- a/tests/QS/regtest-all-electron/H2O-rhotot-cube.inp +++ b/tests/QS/regtest-all-electron/H2O-rhotot-cube.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT H2O-rhotot-cube PRINT_LEVEL low + PROJECT H2O-rhotot-cube RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -22,10 +23,10 @@ &END PRINT &QS ALPHA0_H 10.0 - EPS_DEFAULT 1.0E-8 EPSFIT 1.0E-4 EPSISO 1.0E-12 EPSRHO0 1.0E-6 + EPS_DEFAULT 1.0E-8 EXTRAPOLATION USE_PREV_P LMAXN0 2 LMAXN1 6 @@ -33,7 +34,6 @@ QUADRATURE GC_LOG &END QS &SCF - SCF_GUESS atomic &END SCF &XC @@ -63,14 +63,14 @@ &ATOMIC_COORDINATES &END ATOMIC_COORDINATES &STRUCTURE_DATA + ANGLE 2 1 3 DISTANCE 1 2 DISTANCE 1 3 - ANGLE 2 1 3 &END STRUCTURE_DATA &END PRINT &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-all-electron/H2O-xrd.inp b/tests/QS/regtest-all-electron/H2O-xrd.inp index 04ccec8391..3c1b459791 100644 --- a/tests/QS/regtest-all-electron/H2O-xrd.inp +++ b/tests/QS/regtest-all-electron/H2O-xrd.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT H2O-xrd PRINT_LEVEL low + PROJECT H2O-xrd RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -19,10 +20,10 @@ &END PRINT &QS ALPHA0_H 10.0 - EPS_DEFAULT 1.0E-8 EPSFIT 1.0E-4 EPSISO 1.0E-12 EPSRHO0 1.0E-6 + EPS_DEFAULT 1.0E-8 EXTRAPOLATION USE_PREV_P LMAXN0 2 LMAXN1 6 @@ -30,7 +31,6 @@ QUADRATURE GC_LOG &END QS &SCF - SCF_GUESS atomic &END SCF &XC diff --git a/tests/QS/regtest-all-electron/NO2-rhotot-cube.inp b/tests/QS/regtest-all-electron/NO2-rhotot-cube.inp index 2174b36844..7a3c1e6fa8 100644 --- a/tests/QS/regtest-all-electron/NO2-rhotot-cube.inp +++ b/tests/QS/regtest-all-electron/NO2-rhotot-cube.inp @@ -1,15 +1,16 @@ &GLOBAL - PROJECT NO2-rhotot-cube PRINT_LEVEL low + PROJECT NO2-rhotot-cube RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - UKS - MULTIPLICITY 2 BASIS_SET_FILE_NAME EMSL_BASIS_SETS + MULTIPLICITY 2 POTENTIAL_FILE_NAME POTENTIAL + UKS &MGRID CUTOFF 120 &END MGRID @@ -24,10 +25,10 @@ &END PRINT &QS ALPHA0_H 10.0 - EPS_DEFAULT 1.0E-8 EPSFIT 1.0E-4 EPSISO 1.0E-12 EPSRHO0 1.0E-6 + EPS_DEFAULT 1.0E-8 EXTRAPOLATION USE_PREV_P LMAXN0 2 LMAXN1 6 @@ -35,7 +36,6 @@ QUADRATURE GC_LOG &END QS &SCF - SCF_GUESS atomic &END SCF &XC @@ -69,14 +69,14 @@ POTENTIAL &END KINDS &STRUCTURE_DATA + ANGLE 2 1 3 DISTANCE 1 2 DISTANCE 1 3 - ANGLE 2 1 3 &END STRUCTURE_DATA &END PRINT &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-almo-1/almo-d.inp b/tests/QS/regtest-almo-1/almo-d.inp index 5f37e9af6f..c8c4ecdb25 100644 --- a/tests/QS/regtest-almo-1/almo-d.inp +++ b/tests/QS/regtest-almo-1/almo-d.inp @@ -1,53 +1,49 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT hex-ice-defect RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD QS &DFT - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + &ALMO_SCF + ALMO_ALGORITHM PCG + ALMO_SCF_GUESS MOLECULAR + DELOCALIZE_METHOD XALMO_1DIAG + EPS_FILTER 1.0E-8 + XALMO_ALGORITHM DIAG + XALMO_R_CUTOFF_FACTOR 1.6 + &ALMO_OPTIMIZER_PCG + CONJUGATOR POLAK_RIBIERE + EPS_ERROR 5.0E-4 + LIN_SEARCH_EPS_ERROR 5.0E-2 + LIN_SEARCH_STEP_SIZE_GUESS 0.2 + MAX_ITER 50 + MAX_ITER_OUTER_LOOP 0 + PRECONDITIONER DEFAULT + &END ALMO_OPTIMIZER_PCG + &END ALMO_SCF + &MGRID + CUTOFF 200 ! 320 + NGRIDS 5 + &END MGRID &QS ALMO_SCF T - EPS_DEFAULT 1.0E-8 ! 1.0E-12 + EPS_DEFAULT 1.0E-8 ! 1.0E-12 &END QS - - &ALMO_SCF - EPS_FILTER 1.0E-8 - ALMO_ALGORITHM PCG - ALMO_SCF_GUESS MOLECULAR - - &ALMO_OPTIMIZER_PCG - MAX_ITER 50 - EPS_ERROR 5.0E-4 - CONJUGATOR POLAK_RIBIERE - PRECONDITIONER DEFAULT - LIN_SEARCH_EPS_ERROR 5.0E-2 - LIN_SEARCH_STEP_SIZE_GUESS 0.2 - MAX_ITER_OUTER_LOOP 0 - &END - - XALMO_ALGORITHM DIAG - DELOCALIZE_METHOD XALMO_1DIAG - XALMO_R_CUTOFF_FACTOR 1.6 - - &END ALMO_SCF - ! The SCF section controls calculations ! on single molecules &SCF - EPS_SCF 1.0E-2 + EPS_SCF 1.0E-2 + MAX_SCF 40 SCF_GUESS ATOMIC - MAX_SCF 40 &OT PRECONDITIONER FULL_ALL - &END + &END OT &END SCF - &MGRID - CUTOFF 200 ! 320 - NGRIDS 5 - &END MGRID &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL @@ -58,9 +54,6 @@ @INCLUDE 'ice.cell' MULTIPLE_UNIT_CELL 1 1 1 &END CELL - &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 - &END &COORD @INCLUDE 'ice-cut.xyz' &END COORD @@ -72,6 +65,8 @@ BASIS_SET DZVP-GTH POTENTIAL GTH-BLYP-q6 &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-almo-1/almo-fullx-then-scf.inp b/tests/QS/regtest-almo-1/almo-fullx-then-scf.inp index b25ee9b11d..f0522043ee 100644 --- a/tests/QS/regtest-almo-1/almo-fullx-then-scf.inp +++ b/tests/QS/regtest-almo-1/almo-fullx-then-scf.inp @@ -1,47 +1,42 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT hex-ice RUN_TYPE ENERGY - PRINT_LEVEL LOW !TRACE T &END GLOBAL + &FORCE_EVAL METHOD QS &DFT - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME GTH_BASIS_SETS - &QS - ALMO_SCF T - EPS_DEFAULT 1.0E-8 ! 1.0E-12 - &END QS - + POTENTIAL_FILE_NAME GTH_POTENTIALS &ALMO_SCF - EPS_FILTER 1.0E-8 - ALMO_ALGORITHM DIAG - ALMO_SCF_GUESS ATOMIC - + ALMO_ALGORITHM DIAG + ALMO_SCF_GUESS ATOMIC + DELOCALIZE_METHOD FULL_X_THEN_SCF + EPS_FILTER 1.0E-8 &ALMO_OPTIMIZER_DIIS - MAX_ITER 10 - EPS_ERROR 5.0E-4 - N_DIIS 5 + EPS_ERROR 5.0E-4 + MAX_ITER 10 + N_DIIS 5 &END ALMO_OPTIMIZER_DIIS - - DELOCALIZE_METHOD FULL_X_THEN_SCF - &XALMO_OPTIMIZER_PCG - MAX_ITER 100 - EPS_ERROR 5.0E-4 - CONJUGATOR HAGER_ZHANG - LIN_SEARCH_EPS_ERROR 0.1 + CONJUGATOR HAGER_ZHANG + EPS_ERROR 5.0E-4 + LIN_SEARCH_EPS_ERROR 0.1 LIN_SEARCH_STEP_SIZE_GUESS 0.5 - MAX_ITER_OUTER_LOOP 0 + MAX_ITER 100 + MAX_ITER_OUTER_LOOP 0 &END XALMO_OPTIMIZER_PCG - &END ALMO_SCF - &MGRID - CUTOFF 200 ! 320 + CUTOFF 200 ! 320 NGRIDS 5 &END MGRID + &QS + ALMO_SCF T + EPS_DEFAULT 1.0E-8 ! 1.0E-12 + &END QS &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL @@ -52,9 +47,6 @@ @INCLUDE 'ice.cell' MULTIPLE_UNIT_CELL 1 1 1 &END CELL - &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 - &END &COORD @INCLUDE 'ice.xyz' &END COORD @@ -66,6 +58,8 @@ BASIS_SET DZVP-GTH POTENTIAL GTH-BLYP-q6 &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-almo-1/almo-fullx.inp b/tests/QS/regtest-almo-1/almo-fullx.inp index 25af660702..a9e725719f 100644 --- a/tests/QS/regtest-almo-1/almo-fullx.inp +++ b/tests/QS/regtest-almo-1/almo-fullx.inp @@ -1,46 +1,41 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT hex-ice RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD QS &DFT - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME GTH_BASIS_SETS - &QS - ALMO_SCF T - EPS_DEFAULT 1.0E-8 ! 1.0E-12 - &END QS - + POTENTIAL_FILE_NAME GTH_POTENTIALS &ALMO_SCF - EPS_FILTER 1.0E-8 - ALMO_ALGORITHM DIAG - ALMO_SCF_GUESS ATOMIC - + ALMO_ALGORITHM DIAG + ALMO_SCF_GUESS ATOMIC + DELOCALIZE_METHOD FULL_X + EPS_FILTER 1.0E-8 &ALMO_OPTIMIZER_DIIS - MAX_ITER 10 - EPS_ERROR 5.0E-4 - N_DIIS 5 + EPS_ERROR 5.0E-4 + MAX_ITER 10 + N_DIIS 5 &END ALMO_OPTIMIZER_DIIS - - DELOCALIZE_METHOD FULL_X - &XALMO_OPTIMIZER_PCG - MAX_ITER 100 - EPS_ERROR 5.0E-4 - CONJUGATOR FLETCHER_REEVES - LIN_SEARCH_EPS_ERROR 0.1 + CONJUGATOR FLETCHER_REEVES + EPS_ERROR 5.0E-4 + LIN_SEARCH_EPS_ERROR 0.1 LIN_SEARCH_STEP_SIZE_GUESS 0.5 - MAX_ITER_OUTER_LOOP 0 + MAX_ITER 100 + MAX_ITER_OUTER_LOOP 0 &END XALMO_OPTIMIZER_PCG - &END ALMO_SCF - &MGRID - CUTOFF 200 ! 320 + CUTOFF 200 ! 320 NGRIDS 5 &END MGRID + &QS + ALMO_SCF T + EPS_DEFAULT 1.0E-8 ! 1.0E-12 + &END QS &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL @@ -51,9 +46,6 @@ @INCLUDE 'ice.cell' MULTIPLE_UNIT_CELL 1 1 1 &END CELL - &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 - &END &COORD @INCLUDE 'ice.xyz' &END COORD @@ -65,6 +57,8 @@ BASIS_SET DZVP-GTH POTENTIAL GTH-BLYP-q6 &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-almo-1/almo-guess.inp b/tests/QS/regtest-almo-1/almo-guess.inp index cd7736127c..b3d6b5e6fd 100644 --- a/tests/QS/regtest-almo-1/almo-guess.inp +++ b/tests/QS/regtest-almo-1/almo-guess.inp @@ -1,47 +1,42 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT hex-ice RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD QS &DFT - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME GTH_BASIS_SETS - &QS - ALMO_SCF T - EPS_DEFAULT 1.0E-8 ! 1.0E-12 - &END QS - + POTENTIAL_FILE_NAME GTH_POTENTIALS &ALMO_SCF - EPS_FILTER 1.0E-8 - ALMO_ALGORITHM DIAG - ALMO_SCF_GUESS ATOMIC - + ALMO_ALGORITHM DIAG + ALMO_SCF_GUESS ATOMIC + DELOCALIZE_METHOD FULL_SCF + EPS_FILTER 1.0E-8 &ALMO_OPTIMIZER_DIIS - MAX_ITER 50 - N_DIIS 5 - EPS_ERROR 5.0E-4 + EPS_ERROR 5.0E-4 + MAX_ITER 50 + N_DIIS 5 &END ALMO_OPTIMIZER_DIIS - - DELOCALIZE_METHOD FULL_SCF - &XALMO_OPTIMIZER_PCG - MAX_ITER 30 - EPS_ERROR 5.0E-4 - CONJUGATOR FLETCHER - PRECONDITIONER DEFAULT - LIN_SEARCH_EPS_ERROR 1.0E-1 + CONJUGATOR FLETCHER + EPS_ERROR 5.0E-4 + LIN_SEARCH_EPS_ERROR 1.0E-1 LIN_SEARCH_STEP_SIZE_GUESS 0.2 - MAX_ITER_OUTER_LOOP 2 + MAX_ITER 30 + MAX_ITER_OUTER_LOOP 2 + PRECONDITIONER DEFAULT &END XALMO_OPTIMIZER_PCG - &END ALMO_SCF - &MGRID - CUTOFF 200 ! 320 + CUTOFF 200 ! 320 NGRIDS 5 &END MGRID + &QS + ALMO_SCF T + EPS_DEFAULT 1.0E-8 ! 1.0E-12 + &END QS &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL @@ -52,9 +47,6 @@ @INCLUDE 'ice.cell' MULTIPLE_UNIT_CELL 1 1 1 &END CELL - &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 - &END &COORD @INCLUDE 'ice.xyz' &END COORD @@ -66,6 +58,8 @@ BASIS_SET DZVP-GTH POTENTIAL GTH-BLYP-q6 &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-almo-1/almo-scf.inp b/tests/QS/regtest-almo-1/almo-scf.inp index 20f3f02761..cd59207495 100644 --- a/tests/QS/regtest-almo-1/almo-scf.inp +++ b/tests/QS/regtest-almo-1/almo-scf.inp @@ -1,47 +1,42 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT hex-ice RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD QS &DFT - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME GTH_BASIS_SETS - &QS - ALMO_SCF T - EPS_DEFAULT 1.0E-8 ! 1.0E-12 - &END QS - + POTENTIAL_FILE_NAME GTH_POTENTIALS &ALMO_SCF - EPS_FILTER 1.0E-8 - ALMO_ALGORITHM DIAG - + ALMO_ALGORITHM DIAG + DELOCALIZE_METHOD XALMO_SCF + EPS_FILTER 1.0E-8 + XALMO_R_CUTOFF_FACTOR 1.4 &ALMO_OPTIMIZER_DIIS - MAX_ITER 100 - N_DIIS 5 - EPS_ERROR 5.0E-4 + EPS_ERROR 5.0E-4 + MAX_ITER 100 + N_DIIS 5 &END ALMO_OPTIMIZER_DIIS - - DELOCALIZE_METHOD XALMO_SCF - XALMO_R_CUTOFF_FACTOR 1.4 - &XALMO_OPTIMIZER_PCG - MAX_ITER 6 - EPS_ERROR 5.0E-4 - CONJUGATOR HESTENES_STIEFEL - PRECONDITIONER DEFAULT - LIN_SEARCH_EPS_ERROR 0.1 + CONJUGATOR HESTENES_STIEFEL + EPS_ERROR 5.0E-4 + LIN_SEARCH_EPS_ERROR 0.1 LIN_SEARCH_STEP_SIZE_GUESS 0.2 - MAX_ITER_OUTER_LOOP 5 + MAX_ITER 6 + MAX_ITER_OUTER_LOOP 5 + PRECONDITIONER DEFAULT &END XALMO_OPTIMIZER_PCG - &END ALMO_SCF - &MGRID - CUTOFF 200 ! 320 + CUTOFF 200 ! 320 NGRIDS 5 &END MGRID + &QS + ALMO_SCF T + EPS_DEFAULT 1.0E-8 ! 1.0E-12 + &END QS &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL @@ -52,9 +47,6 @@ @INCLUDE 'ice.cell' MULTIPLE_UNIT_CELL 1 1 1 &END CELL - &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 - &END &COORD @INCLUDE 'ice.xyz' &END COORD @@ -66,6 +58,8 @@ BASIS_SET DZVP-GTH POTENTIAL GTH-BLYP-q6 &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-almo-1/almo-then-wannier.inp b/tests/QS/regtest-almo-1/almo-then-wannier.inp index 9ec37ef15c..8c538b44f7 100644 --- a/tests/QS/regtest-almo-1/almo-then-wannier.inp +++ b/tests/QS/regtest-almo-1/almo-then-wannier.inp @@ -1,62 +1,56 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT hex-ice RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD QS &DFT - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME GTH_BASIS_SETS - &QS - ALMO_SCF T - EPS_DEFAULT 1.0E-8 ! 1.0E-12 - &END QS - + POTENTIAL_FILE_NAME GTH_POTENTIALS &ALMO_SCF - EPS_FILTER 1.0E-8 - ALMO_ALGORITHM DIAG - ALMO_SCF_GUESS ATOMIC - RETURN_ORTHOGONALIZED_MOS TRUE - + ALMO_ALGORITHM DIAG + ALMO_SCF_GUESS ATOMIC + DELOCALIZE_METHOD XALMO_X + EPS_FILTER 1.0E-8 + RETURN_ORTHOGONALIZED_MOS TRUE + XALMO_R_CUTOFF_FACTOR 1.4 &ALMO_OPTIMIZER_DIIS - MAX_ITER 10 - EPS_ERROR 5.0E-4 - N_DIIS 5 + EPS_ERROR 5.0E-4 + MAX_ITER 10 + N_DIIS 5 &END ALMO_OPTIMIZER_DIIS - - DELOCALIZE_METHOD XALMO_X - XALMO_R_CUTOFF_FACTOR 1.4 - &XALMO_OPTIMIZER_PCG - MAX_ITER 100 - EPS_ERROR 5.0E-4 - CONJUGATOR DAI_YUAN - LIN_SEARCH_EPS_ERROR 0.1 + CONJUGATOR DAI_YUAN + EPS_ERROR 5.0E-4 + LIN_SEARCH_EPS_ERROR 0.1 LIN_SEARCH_STEP_SIZE_GUESS 0.5 - MAX_ITER_OUTER_LOOP 0 + MAX_ITER 100 + MAX_ITER_OUTER_LOOP 0 &END XALMO_OPTIMIZER_PCG - &END ALMO_SCF - &LOCALIZE - METHOD CRAZY - MAX_ITER 2000 - &PRINT - &WANNIER_CENTERS - IONS+CENTERS - FILENAME =ICE-LC.xyz - &EACH - MD 1 - &END EACH - &END WANNIER_CENTERS - &END PRINT - &END LOCALIZE - + MAX_ITER 2000 + METHOD CRAZY + &PRINT + &WANNIER_CENTERS + FILENAME =ICE-LC.xyz + IONS+CENTERS + &EACH + MD 1 + &END EACH + &END WANNIER_CENTERS + &END PRINT + &END LOCALIZE &MGRID - CUTOFF 200 ! 320 + CUTOFF 200 ! 320 NGRIDS 5 &END MGRID + &QS + ALMO_SCF T + EPS_DEFAULT 1.0E-8 ! 1.0E-12 + &END QS &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL @@ -67,9 +61,6 @@ @INCLUDE 'ice.cell' MULTIPLE_UNIT_CELL 1 1 1 &END CELL - &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 - &END &COORD @INCLUDE 'ice.xyz' &END COORD @@ -81,6 +72,8 @@ BASIS_SET DZVP-GTH POTENTIAL GTH-BLYP-q6 &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-almo-1/almo-x.inp b/tests/QS/regtest-almo-1/almo-x.inp index 6beac116db..49346554fe 100644 --- a/tests/QS/regtest-almo-1/almo-x.inp +++ b/tests/QS/regtest-almo-1/almo-x.inp @@ -1,52 +1,46 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT hex-ice RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD QS &DFT - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME GTH_BASIS_SETS - &QS - ALMO_SCF T - EPS_DEFAULT 1.0E-8 ! 1.0E-12 - &END QS - + POTENTIAL_FILE_NAME GTH_POTENTIALS &ALMO_SCF - EPS_FILTER 1.0E-8 - ALMO_ALGORITHM DIAG - ALMO_SCF_GUESS ATOMIC - MO_OVERLAP_INV_ALG LS_TAYLOR - - &MATRIX_ITERATE - EPS_TARGET_FACTOR 1 - &END - + ALMO_ALGORITHM DIAG + ALMO_SCF_GUESS ATOMIC + DELOCALIZE_METHOD XALMO_X + EPS_FILTER 1.0E-8 + MO_OVERLAP_INV_ALG LS_TAYLOR + XALMO_R_CUTOFF_FACTOR 1.4 &ALMO_OPTIMIZER_DIIS - MAX_ITER 10 - EPS_ERROR 5.0E-3 - N_DIIS 5 + EPS_ERROR 5.0E-3 + MAX_ITER 10 + N_DIIS 5 &END ALMO_OPTIMIZER_DIIS - - DELOCALIZE_METHOD XALMO_X - XALMO_R_CUTOFF_FACTOR 1.4 - + &MATRIX_ITERATE + EPS_TARGET_FACTOR 1 + &END MATRIX_ITERATE &XALMO_OPTIMIZER_PCG - MAX_ITER 100 - EPS_ERROR 5.0E-3 - CONJUGATOR DAI_YUAN - LIN_SEARCH_EPS_ERROR 0.1 + CONJUGATOR DAI_YUAN + EPS_ERROR 5.0E-3 + LIN_SEARCH_EPS_ERROR 0.1 LIN_SEARCH_STEP_SIZE_GUESS 0.5 - MAX_ITER_OUTER_LOOP 0 + MAX_ITER 100 + MAX_ITER_OUTER_LOOP 0 &END XALMO_OPTIMIZER_PCG - &END ALMO_SCF - &MGRID - CUTOFF 200 ! 320 + CUTOFF 200 ! 320 NGRIDS 5 &END MGRID + &QS + ALMO_SCF T + EPS_DEFAULT 1.0E-8 ! 1.0E-12 + &END QS &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL @@ -57,9 +51,6 @@ @INCLUDE 'ice.cell' MULTIPLE_UNIT_CELL 1 1 1 &END CELL - &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 - &END &COORD @INCLUDE 'ice.xyz' &END COORD @@ -71,6 +62,8 @@ BASIS_SET DZVP-GTH POTENTIAL GTH-BLYP-q6 &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-almo-2/FH-chain.inp b/tests/QS/regtest-almo-2/FH-chain.inp index 99ce567c54..ae6c5f6d21 100644 --- a/tests/QS/regtest-almo-2/FH-chain.inp +++ b/tests/QS/regtest-almo-2/FH-chain.inp @@ -1,48 +1,43 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT hf-chain RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD QS &DFT - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME GTH_BASIS_SETS - &QS - ALMO_SCF T - EPS_DEFAULT 1.0E-8 ! 1.0E-12 - &END QS - + POTENTIAL_FILE_NAME GTH_POTENTIALS &ALMO_SCF - EPS_FILTER 1.0E-8 - ALMO_ALGORITHM DIAG - ALMO_SCF_GUESS ATOMIC - RETURN_ORTHOGONALIZED_MOS F - + ALMO_ALGORITHM DIAG + ALMO_SCF_GUESS ATOMIC + DELOCALIZE_METHOD XALMO_SCF + EPS_FILTER 1.0E-8 + RETURN_ORTHOGONALIZED_MOS F + XALMO_R_CUTOFF_FACTOR 1.2 &ALMO_OPTIMIZER_DIIS - MAX_ITER 30 - EPS_ERROR 5.0E-4 - N_DIIS 7 + EPS_ERROR 5.0E-4 + MAX_ITER 30 + N_DIIS 7 &END ALMO_OPTIMIZER_DIIS - - DELOCALIZE_METHOD XALMO_SCF - XALMO_R_CUTOFF_FACTOR 1.2 - &XALMO_OPTIMIZER_PCG - MAX_ITER 100 - EPS_ERROR 5.0E-4 - CONJUGATOR FLETCHER - LIN_SEARCH_EPS_ERROR 0.05 + CONJUGATOR FLETCHER + EPS_ERROR 5.0E-4 + LIN_SEARCH_EPS_ERROR 0.05 LIN_SEARCH_STEP_SIZE_GUESS 0.1 - MAX_ITER_OUTER_LOOP 2 + MAX_ITER 100 + MAX_ITER_OUTER_LOOP 2 &END XALMO_OPTIMIZER_PCG - &END ALMO_SCF - &MGRID - CUTOFF 200 ! 320 + CUTOFF 200 ! 320 NGRIDS 5 &END MGRID + &QS + ALMO_SCF T + EPS_DEFAULT 1.0E-8 ! 1.0E-12 + &END QS &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL @@ -53,9 +48,6 @@ @INCLUDE 'FH-chain.cell' MULTIPLE_UNIT_CELL 1 1 1 &END CELL - &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 - &END &COORD @INCLUDE 'FH-chain.xyz' &END COORD @@ -67,6 +59,8 @@ BASIS_SET SZV-GTH POTENTIAL GTH-BLYP-q7 &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-almo-2/LiF.inp b/tests/QS/regtest-almo-2/LiF.inp index 3d0f20eb32..80643212bf 100644 --- a/tests/QS/regtest-almo-2/LiF.inp +++ b/tests/QS/regtest-almo-2/LiF.inp @@ -1,47 +1,42 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT LiF RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD QS &DFT - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME GTH_BASIS_SETS - &QS - ALMO_SCF T - EPS_DEFAULT 1.0E-8 ! 1.0E-12 - &END QS - + POTENTIAL_FILE_NAME GTH_POTENTIALS &ALMO_SCF - EPS_FILTER 1.0E-8 - ALMO_ALGORITHM DIAG - ALMO_SCF_GUESS ATOMIC - + ALMO_ALGORITHM DIAG + ALMO_SCF_GUESS ATOMIC + DELOCALIZE_METHOD FULL_X_THEN_SCF + EPS_FILTER 1.0E-8 + XALMO_R_CUTOFF_FACTOR 1.2 &ALMO_OPTIMIZER_DIIS - MAX_ITER 10 - EPS_ERROR 5.0E-4 - N_DIIS 5 + EPS_ERROR 5.0E-4 + MAX_ITER 10 + N_DIIS 5 &END ALMO_OPTIMIZER_DIIS - - DELOCALIZE_METHOD FULL_X_THEN_SCF - XALMO_R_CUTOFF_FACTOR 1.2 - &XALMO_OPTIMIZER_PCG - MAX_ITER 100 - EPS_ERROR 5.0E-4 - CONJUGATOR FLETCHER_REEVES - LIN_SEARCH_EPS_ERROR 0.1 + CONJUGATOR FLETCHER_REEVES + EPS_ERROR 5.0E-4 + LIN_SEARCH_EPS_ERROR 0.1 LIN_SEARCH_STEP_SIZE_GUESS 0.5 - MAX_ITER_OUTER_LOOP 0 + MAX_ITER 100 + MAX_ITER_OUTER_LOOP 0 &END XALMO_OPTIMIZER_PCG - &END ALMO_SCF - &MGRID - CUTOFF 200 ! 320 + CUTOFF 200 ! 320 NGRIDS 5 &END MGRID + &QS + ALMO_SCF T + EPS_DEFAULT 1.0E-8 ! 1.0E-12 + &END QS &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL @@ -52,9 +47,6 @@ ABC 4.0351 4.0351 4.0351 MULTIPLE_UNIT_CELL 1 1 1 &END CELL - &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 - &END &COORD SCALED Li 0.0 0.0 0.0 Li-plus @@ -71,37 +63,39 @@ POTENTIAL GTH-BLYP-q3 &BS &ALPHA + L 0 + N 2 NEL -1 - L 0 - N 2 - &END + &END ALPHA ! BETA FUNCTION SHOULD BE THE SAME ! TO AVOID WARNINGS &BETA + L 0 + N 2 NEL -1 - L 0 - N 2 - &END - &END + &END BETA + &END BS &END KIND &KIND F BASIS_SET DZVP-GTH POTENTIAL GTH-BLYP-q7 &BS &ALPHA + L 1 + N 2 NEL +1 - L 1 - N 2 - &END + &END ALPHA ! BETA FUNCTION SHOULD BE THE SAME ! TO AVOID WARNINGS &BETA + L 1 + N 2 NEL +1 - L 1 - N 2 - &END - &END + &END BETA + &END BS &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-almo-2/almo-fullx.inp b/tests/QS/regtest-almo-2/almo-fullx.inp index 720d6e194a..992f0219df 100644 --- a/tests/QS/regtest-almo-2/almo-fullx.inp +++ b/tests/QS/regtest-almo-2/almo-fullx.inp @@ -1,46 +1,41 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT hex-ice RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD QS &DFT - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME GTH_BASIS_SETS - &QS - ALMO_SCF T - EPS_DEFAULT 1.0E-8 ! 1.0E-12 - &END QS - + POTENTIAL_FILE_NAME GTH_POTENTIALS &ALMO_SCF - EPS_FILTER 1.0E-8 - ALMO_ALGORITHM DIAG - ALMO_SCF_GUESS ATOMIC - + ALMO_ALGORITHM DIAG + ALMO_SCF_GUESS ATOMIC + DELOCALIZE_METHOD FULL_X + EPS_FILTER 1.0E-8 &ALMO_OPTIMIZER_DIIS - MAX_ITER 15 - EPS_ERROR 5.0E-4 - N_DIIS 4 + EPS_ERROR 5.0E-4 + MAX_ITER 15 + N_DIIS 4 &END ALMO_OPTIMIZER_DIIS - - DELOCALIZE_METHOD FULL_X - &XALMO_OPTIMIZER_PCG - MAX_ITER 100 - EPS_ERROR 5.0E-4 - CONJUGATOR HAGER_ZHANG - LIN_SEARCH_EPS_ERROR 0.1 + CONJUGATOR HAGER_ZHANG + EPS_ERROR 5.0E-4 + LIN_SEARCH_EPS_ERROR 0.1 LIN_SEARCH_STEP_SIZE_GUESS 0.5 - MAX_ITER_OUTER_LOOP 0 + MAX_ITER 100 + MAX_ITER_OUTER_LOOP 0 &END XALMO_OPTIMIZER_PCG - &END ALMO_SCF - &MGRID - CUTOFF 200 ! 320 + CUTOFF 200 ! 320 NGRIDS 5 &END MGRID + &QS + ALMO_SCF T + EPS_DEFAULT 1.0E-8 ! 1.0E-12 + &END QS &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL @@ -51,9 +46,6 @@ @INCLUDE 'ice.cell' MULTIPLE_UNIT_CELL 1 1 1 &END CELL - &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 - &END &COORD @INCLUDE 'ice.xyz' &END COORD @@ -65,6 +57,8 @@ BASIS_SET DZVP-GTH POTENTIAL GTH-BLYP-q6 &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-almo-2/almo-no-deloc.inp b/tests/QS/regtest-almo-2/almo-no-deloc.inp index 2a8fcdd1c1..89be33e035 100644 --- a/tests/QS/regtest-almo-2/almo-no-deloc.inp +++ b/tests/QS/regtest-almo-2/almo-no-deloc.inp @@ -1,37 +1,33 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT hex-ice RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD QS &DFT - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME GTH_BASIS_SETS - &QS - ALMO_SCF T - EPS_DEFAULT 1.0E-8 ! 1.0E-12 - &END QS - + POTENTIAL_FILE_NAME GTH_POTENTIALS &ALMO_SCF - EPS_FILTER 1.0E-8 - ALMO_ALGORITHM DIAG - ALMO_SCF_GUESS ATOMIC - + ALMO_ALGORITHM DIAG + ALMO_SCF_GUESS ATOMIC + DELOCALIZE_METHOD NONE + EPS_FILTER 1.0E-8 &ALMO_OPTIMIZER_DIIS - MAX_ITER 15 - EPS_ERROR 5.0E-4 - N_DIIS 5 + EPS_ERROR 5.0E-4 + MAX_ITER 15 + N_DIIS 5 &END ALMO_OPTIMIZER_DIIS - - DELOCALIZE_METHOD NONE - &END ALMO_SCF - &MGRID - CUTOFF 200 ! 320 + CUTOFF 200 ! 320 NGRIDS 5 &END MGRID + &QS + ALMO_SCF T + EPS_DEFAULT 1.0E-8 ! 1.0E-12 + &END QS &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL @@ -42,9 +38,6 @@ @INCLUDE 'ice.cell' MULTIPLE_UNIT_CELL 1 1 1 &END CELL - &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 - &END &COORD @INCLUDE 'ice.xyz' &END COORD @@ -56,6 +49,8 @@ BASIS_SET DZVP-GTH POTENTIAL GTH-BLYP-q6 &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-almo-2/ion-pair.inp b/tests/QS/regtest-almo-2/ion-pair.inp index 9080c9578b..da32fee10f 100644 --- a/tests/QS/regtest-almo-2/ion-pair.inp +++ b/tests/QS/regtest-almo-2/ion-pair.inp @@ -1,86 +1,75 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT ion-pair RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD QS &DFT - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME GTH_BASIS_SETS - - &QS - ALMO_SCF T - EPS_DEFAULT 1.0E-8 ! 1.0E-12 - &END QS - + POTENTIAL_FILE_NAME GTH_POTENTIALS &ALMO_SCF - EPS_FILTER 1.0E-8 - ALMO_ALGORITHM PCG - ALMO_SCF_GUESS MOLECULAR - + ALMO_ALGORITHM PCG + ALMO_SCF_GUESS MOLECULAR + DELOCALIZE_METHOD XALMO_SCF + EPS_FILTER 1.0E-8 + XALMO_R_CUTOFF_FACTOR 1.6 &ALMO_OPTIMIZER_PCG - MAX_ITER 50 - EPS_ERROR 5.0E-4 - CONJUGATOR POLAK_RIBIERE - PRECONDITIONER DEFAULT - LIN_SEARCH_EPS_ERROR 0.05 + CONJUGATOR POLAK_RIBIERE + EPS_ERROR 5.0E-4 + LIN_SEARCH_EPS_ERROR 0.05 LIN_SEARCH_STEP_SIZE_GUESS 0.1 - MAX_ITER_OUTER_LOOP 5 + MAX_ITER 50 + MAX_ITER_OUTER_LOOP 5 + PRECONDITIONER DEFAULT &END ALMO_OPTIMIZER_PCG - - DELOCALIZE_METHOD XALMO_SCF - XALMO_R_CUTOFF_FACTOR 1.6 - &XALMO_OPTIMIZER_PCG - MAX_ITER 100 - EPS_ERROR 5.0E-4 - CONJUGATOR POLAK_RIBIERE - PRECONDITIONER DEFAULT - LIN_SEARCH_EPS_ERROR 0.05 + CONJUGATOR POLAK_RIBIERE + EPS_ERROR 5.0E-4 + LIN_SEARCH_EPS_ERROR 0.05 LIN_SEARCH_STEP_SIZE_GUESS 0.1 - MAX_ITER_OUTER_LOOP 0 + MAX_ITER 100 + MAX_ITER_OUTER_LOOP 0 + PRECONDITIONER DEFAULT &END XALMO_OPTIMIZER_PCG - &END ALMO_SCF - - &SCF - EPS_SCF 5.0E-3 - SCF_GUESS ATOMIC - MAX_SCF 20 - &OT - PRECONDITIONER FULL_ALL - &END - &OUTER_SCF - EPS_SCF 5.0E-3 - MAX_SCF 2 - &END - &END SCF - &MGRID - CUTOFF 200 ! 320 + CUTOFF 200 ! 320 NGRIDS 4 &END MGRID - - &XC - &XC_FUNCTIONAL BLYP - &END XC_FUNCTIONAL - &END XC - &PRINT &MULLIKEN &END MULLIKEN &END PRINT - + &QS + ALMO_SCF T + EPS_DEFAULT 1.0E-8 ! 1.0E-12 + &END QS + &SCF + EPS_SCF 5.0E-3 + MAX_SCF 20 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT + &OUTER_SCF + EPS_SCF 5.0E-3 + MAX_SCF 2 + &END OUTER_SCF + &END SCF + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS &CELL - A [nm] 1.100 0.000 0.000 - B [nm] 0.000 0.800 0.000 - C [nm] 0.000 0.000 0.800 + A [nm] 1.100 0.000 0.000 + B [nm] 0.000 0.800 0.000 + C [nm] 0.000 0.000 0.800 MULTIPLE_UNIT_CELL 1 1 1 &END CELL - &COORD H -4.8339540451 1.3088763937 -1.3886242250 MOL1 C -3.7679148195 1.5250107417 -1.2242073487 MOL1 @@ -113,7 +102,6 @@ N 2.4489807801 0.0754660308 -2.8233275131 MOL2 N -1.0525216556 -2.2924816664 -1.7042351959 MOL2 &END COORD - &KIND C BASIS_SET DZVP-GTH POTENTIAL GTH-BLYP-q4 @@ -126,42 +114,39 @@ BASIS_SET DZVP-GTH POTENTIAL GTH-BLYP-q1 &END KIND - &KIND N1 - ELEMENT N BASIS_SET DZVP-GTH + ELEMENT N POTENTIAL GTH-BLYP-q5 &BS &ALPHA + L 1 + N 2 NEL -1 - L 1 - N 2 - &END + &END ALPHA &BETA + L 1 + N 2 NEL -1 - L 1 - N 2 - &END - &END + &END BETA + &END BS &END KIND - &KIND N6 - ELEMENT N BASIS_SET DZVP-GTH + ELEMENT N POTENTIAL GTH-BLYP-q5 &BS &ALPHA + L 1 + N 2 NEL +1 - L 1 - N 2 - &END + &END ALPHA &BETA + L 1 + N 2 NEL +1 - L 1 - N 2 - &END - &END + &END BETA + &END BS &END KIND &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-almo-2/matrix-iterate.inp b/tests/QS/regtest-almo-2/matrix-iterate.inp index e06fdabd1f..17fbc022a6 100644 --- a/tests/QS/regtest-almo-2/matrix-iterate.inp +++ b/tests/QS/regtest-almo-2/matrix-iterate.inp @@ -1,13 +1,41 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT iterate RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD QS &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL + &ALMO_SCF + ALMO_ALGORITHM DIAG + ALMO_SCF_GUESS ATOMIC + DELOCALIZE_METHOD XALMO_SCF + EPS_FILTER 1.0E-8 + XALMO_R_CUTOFF_FACTOR 0.6 + &ALMO_OPTIMIZER_DIIS + EPS_ERROR 1.0E-5 + MAX_ITER 100 + N_DIIS 5 + &END ALMO_OPTIMIZER_DIIS + &MATRIX_ITERATE + EPS_LANCZOS 1.0E-3 + EPS_TARGET_FACTOR 100. + MAX_ITER_LANCZOS 64 + ORDER_LANCZOS 3 + &END MATRIX_ITERATE + &XALMO_OPTIMIZER_PCG + CONJUGATOR HESTENES_STIEFEL + EPS_ERROR 1.0E-7 + LIN_SEARCH_EPS_ERROR 0.05 + LIN_SEARCH_STEP_SIZE_GUESS 0.1 + MAX_ITER 30 + MAX_ITER_OUTER_LOOP 2 + PRECONDITIONER DEFAULT + &END XALMO_OPTIMIZER_PCG + &END ALMO_SCF &MGRID CUTOFF 200 NGRIDS 4 @@ -16,55 +44,16 @@ ALMO_SCF T EPS_DEFAULT 1.0E-9 &END QS - - &ALMO_SCF - - EPS_FILTER 1.0E-8 - ALMO_ALGORITHM DIAG - DELOCALIZE_METHOD XALMO_SCF - XALMO_R_CUTOFF_FACTOR 0.6 - ALMO_SCF_GUESS ATOMIC - - &MATRIX_ITERATE - EPS_TARGET_FACTOR 100. - EPS_LANCZOS 1.0E-3 - MAX_ITER_LANCZOS 64 - ORDER_LANCZOS 3 - &END MATRIX_ITERATE - - &ALMO_OPTIMIZER_DIIS - MAX_ITER 100 - N_DIIS 5 - EPS_ERROR 1.0E-5 - &END ALMO_OPTIMIZER_DIIS - - &XALMO_OPTIMIZER_PCG - MAX_ITER 30 - EPS_ERROR 1.0E-7 - CONJUGATOR HESTENES_STIEFEL - PRECONDITIONER DEFAULT - LIN_SEARCH_EPS_ERROR 0.05 - LIN_SEARCH_STEP_SIZE_GUESS 0.1 - MAX_ITER_OUTER_LOOP 2 - &END XALMO_OPTIMIZER_PCG - - &END ALMO_SCF - &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &END DFT - &SUBSYS &CELL ABC 4.0351 4.0351 4.0351 MULTIPLE_UNIT_CELL 1 1 1 &END CELL - &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 - &END &COORD SCALED Li 0.0 0.0 0.0 Li-plus @@ -81,37 +70,39 @@ POTENTIAL GTH-BLYP-q3 &BS &ALPHA + L 0 + N 2 NEL -1 - L 0 - N 2 - &END + &END ALPHA ! BETA FUNCTION SHOULD BE THE SAME ! TO AVOID WARNINGS &BETA + L 0 + N 2 NEL -1 - L 0 - N 2 - &END - &END + &END BETA + &END BS &END KIND &KIND F BASIS_SET DZVP-GTH POTENTIAL GTH-BLYP-q7 &BS &ALPHA + L 1 + N 2 NEL +1 - L 1 - N 2 - &END + &END ALPHA ! BETA FUNCTION SHOULD BE THE SAME ! TO AVOID WARNINGS &BETA + L 1 + N 2 NEL +1 - L 1 - N 2 - &END - &END + &END BETA + &END BS &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-almo-2/s-almo-no-deloc-odd-ne.inp b/tests/QS/regtest-almo-2/s-almo-no-deloc-odd-ne.inp index d2c6f72233..01c032f7ba 100644 --- a/tests/QS/regtest-almo-2/s-almo-no-deloc-odd-ne.inp +++ b/tests/QS/regtest-almo-2/s-almo-no-deloc-odd-ne.inp @@ -1,6 +1,6 @@ &GLOBAL - PROJECT S-ALMO_odd_ne_regtest PRINT_LEVEL LOW + PROJECT S-ALMO_odd_ne_regtest RUN_TYPE ENERGY &END GLOBAL @@ -8,8 +8,19 @@ METHOD QS &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS CHARGE 0 + POTENTIAL_FILE_NAME GTH_POTENTIALS + &ALMO_SCF + ALMO_ALGORITHM DIAG + ALMO_SCF_GUESS MOLECULAR + DELOCALIZE_METHOD NONE + EPS_FILTER 1.0E-8 + &ALMO_OPTIMIZER_DIIS + EPS_ERROR 5.0E-3 + MAX_ITER 30 + N_DIIS 5 + &END ALMO_OPTIMIZER_DIIS + &END ALMO_SCF &MGRID CUTOFF 50 NGRIDS 5 @@ -18,70 +29,38 @@ ALMO_SCF T EPS_DEFAULT 1.0E-8 &END QS - - &ALMO_SCF - EPS_FILTER 1.0E-8 - ALMO_ALGORITHM DIAG - ALMO_SCF_GUESS MOLECULAR - - &ALMO_OPTIMIZER_DIIS - MAX_ITER 30 - EPS_ERROR 5.0E-3 - N_DIIS 5 - &END ALMO_OPTIMIZER_DIIS - - DELOCALIZE_METHOD NONE - &END ALMO_SCF - &SCF - SCF_GUESS ATOMIC - EPS_SCF 5.0E-3 + ADDED_MOS 6 !! Must be same number as total number of atoms CHOLESKY INVERSE - ADDED_MOS 6 !! Must be same number as total number of atoms + EPS_SCF 5.0E-3 + SCF_GUESS ATOMIC &DIAGONALIZATION - ALGORITHM STANDARD - EPS_ADAPT 0.01 + ALGORITHM STANDARD + EPS_ADAPT 0.01 &END DIAGONALIZATION - &SMEAR ON - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE [K] 300 - &END SMEAR &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.1 - BETA 1.5 - NBROYDEN 8 - &END + ALPHA 0.1 + BETA 1.5 + METHOD BROYDEN_MIXING + NBROYDEN 8 + &END MIXING + &SMEAR ON + ELECTRONIC_TEMPERATURE [K] 300 + METHOD FERMI_DIRAC + &END SMEAR &END SCF - &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &END DFT - &SUBSYS &CELL - A [angstrom] 5.62 0.00 0.00 - B [angstrom] 2.80 4.86 0.00 - C [angstrom] 0.00 0.00 7.00 + A [angstrom] 5.62 0.00 0.00 + B [angstrom] 2.80 4.86 0.00 + C [angstrom] 0.00 0.00 7.00 PERIODIC XYZ &END CELL - &KIND H - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - - &KIND O - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE-q6 - &END KIND - - &KIND Au - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE-q11 - &END KIND - &COORD Au 4.21 2.43 0.00 Au3 Au 1.40 2.43 0.00 Au3 @@ -90,5 +69,17 @@ H 1.22 3.24 2.90 H2O H 1.22 1.63 2.90 H2O &END COORD + &KIND H + BASIS_SET DZVP-MOLOPT-SR-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-MOLOPT-SR-GTH + POTENTIAL GTH-PBE-q6 + &END KIND + &KIND Au + BASIS_SET DZVP-MOLOPT-SR-GTH + POTENTIAL GTH-PBE-q11 + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-almo-2/s-almo-no-deloc.inp b/tests/QS/regtest-almo-2/s-almo-no-deloc.inp index 76e12ea19c..0e0eaa881f 100644 --- a/tests/QS/regtest-almo-2/s-almo-no-deloc.inp +++ b/tests/QS/regtest-almo-2/s-almo-no-deloc.inp @@ -1,6 +1,6 @@ &GLOBAL - PROJECT S-ALMO_regtest PRINT_LEVEL LOW + PROJECT S-ALMO_regtest RUN_TYPE ENERGY &END GLOBAL @@ -8,8 +8,19 @@ METHOD QS &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS CHARGE 0 + POTENTIAL_FILE_NAME GTH_POTENTIALS + &ALMO_SCF + ALMO_ALGORITHM DIAG + ALMO_SCF_GUESS MOLECULAR + DELOCALIZE_METHOD NONE + EPS_FILTER 1.0E-8 + &ALMO_OPTIMIZER_DIIS + EPS_ERROR 5.0E-3 + MAX_ITER 30 + N_DIIS 5 + &END ALMO_OPTIMIZER_DIIS + &END ALMO_SCF &MGRID CUTOFF 50 NGRIDS 5 @@ -18,78 +29,58 @@ ALMO_SCF T EPS_DEFAULT 1.0E-8 &END QS - - &ALMO_SCF - EPS_FILTER 1.0E-8 - ALMO_ALGORITHM DIAG - ALMO_SCF_GUESS MOLECULAR - - &ALMO_OPTIMIZER_DIIS - MAX_ITER 30 - EPS_ERROR 5.0E-3 - N_DIIS 5 - &END ALMO_OPTIMIZER_DIIS - - DELOCALIZE_METHOD NONE - &END ALMO_SCF - &SCF - SCF_GUESS ATOMIC - EPS_SCF 5.0E-3 + ADDED_MOS 6 !! Must be same number as total number of atoms CHOLESKY INVERSE - ADDED_MOS 6 !! Must be same number as total number of atoms + EPS_SCF 5.0E-3 + SCF_GUESS ATOMIC &DIAGONALIZATION - ALGORITHM STANDARD - EPS_ADAPT 0.01 + ALGORITHM STANDARD + EPS_ADAPT 0.01 &END DIAGONALIZATION - &SMEAR ON - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE [K] 300 - &END SMEAR &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.1 - BETA 1.5 - NBROYDEN 8 - &END + ALPHA 0.1 + BETA 1.5 + METHOD BROYDEN_MIXING + NBROYDEN 8 + &END MIXING + &SMEAR ON + ELECTRONIC_TEMPERATURE [K] 300 + METHOD FERMI_DIRAC + &END SMEAR &END SCF - &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &END DFT - &SUBSYS &CELL - A [angstrom] 5.62 0.00 0.00 - B [angstrom] 2.80 4.86 0.00 - C [angstrom] 0.00 0.00 7.00 + A [angstrom] 5.62 0.00 0.00 + B [angstrom] 2.80 4.86 0.00 + C [angstrom] 0.00 0.00 7.00 PERIODIC XYZ &END CELL - &KIND H - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - - &KIND O - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE-q6 - &END KIND - - &KIND Pt - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE-q18 - &END KIND - &COORD Pt 4.21 2.43 0.00 Pt4 Pt 1.40 2.43 0.00 Pt4 Pt 0.00 0.00 0.00 Pt4 -! Pt 2.81 0.00 0.00 Pt4 + ! Pt 2.81 0.00 0.00 Pt4 O 1.22 2.43 2.34 H2O H 1.22 3.24 2.90 H2O H 1.22 1.63 2.90 H2O &END COORD + &KIND H + BASIS_SET DZVP-MOLOPT-SR-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-MOLOPT-SR-GTH + POTENTIAL GTH-PBE-q6 + &END KIND + &KIND Pt + BASIS_SET DZVP-MOLOPT-SR-GTH + POTENTIAL GTH-PBE-q18 + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-almo-2/zero-electron-frag.inp b/tests/QS/regtest-almo-2/zero-electron-frag.inp index 5ea4babe59..47acb42850 100644 --- a/tests/QS/regtest-almo-2/zero-electron-frag.inp +++ b/tests/QS/regtest-almo-2/zero-electron-frag.inp @@ -1,47 +1,42 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT LiF-chain RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD QS &DFT - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME GTH_BASIS_SETS - &QS - ALMO_SCF T - EPS_DEFAULT 1.0E-8 ! 1.0E-12 - &END QS - + POTENTIAL_FILE_NAME GTH_POTENTIALS &ALMO_SCF - EPS_FILTER 1.0E-8 - ALMO_ALGORITHM DIAG - ALMO_SCF_GUESS ATOMIC - + ALMO_ALGORITHM DIAG + ALMO_SCF_GUESS ATOMIC + DELOCALIZE_METHOD XALMO_SCF + EPS_FILTER 1.0E-8 + XALMO_R_CUTOFF_FACTOR 1.2 &ALMO_OPTIMIZER_DIIS - MAX_ITER 30 - EPS_ERROR 5.0E-4 - N_DIIS 7 + EPS_ERROR 5.0E-4 + MAX_ITER 30 + N_DIIS 7 &END ALMO_OPTIMIZER_DIIS - - DELOCALIZE_METHOD XALMO_SCF - XALMO_R_CUTOFF_FACTOR 1.2 - &XALMO_OPTIMIZER_PCG - MAX_ITER 100 - EPS_ERROR 5.0E-4 - CONJUGATOR FLETCHER - LIN_SEARCH_EPS_ERROR 0.05 + CONJUGATOR FLETCHER + EPS_ERROR 5.0E-4 + LIN_SEARCH_EPS_ERROR 0.05 LIN_SEARCH_STEP_SIZE_GUESS 0.1 - MAX_ITER_OUTER_LOOP 0 + MAX_ITER 100 + MAX_ITER_OUTER_LOOP 0 &END XALMO_OPTIMIZER_PCG - &END ALMO_SCF - &MGRID - CUTOFF 200 ! 320 + CUTOFF 200 ! 320 NGRIDS 5 &END MGRID + &QS + ALMO_SCF T + EPS_DEFAULT 1.0E-8 ! 1.0E-12 + &END QS &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL @@ -49,12 +44,9 @@ &END DFT &SUBSYS &CELL - ABC 5.0000000000 5.0000000000 10.0000000000 + ABC 5.0000000000 5.0000000000 10.0000000000 MULTIPLE_UNIT_CELL 1 1 1 &END CELL - &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 - &END &COORD ! atomic decomposition H 0.0000000000 0.0000000000 0.0000000000 H1 @@ -80,33 +72,35 @@ POTENTIAL GTH-BLYP-q1 &BS &ALPHA + L 0 + N 1 NEL -1 - L 0 - N 1 - &END + &END ALPHA &BETA + L 0 + N 1 NEL -1 - L 0 - N 1 - &END - &END + &END BETA + &END BS &END KIND &KIND F BASIS_SET DZVP-GTH POTENTIAL GTH-BLYP-q7 &BS &ALPHA + L 1 + N 2 NEL +1 - L 1 - N 2 - &END + &END ALPHA &BETA + L 1 + N 2 NEL +1 - L 1 - N 2 - &END - &END + &END BETA + &END BS &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-almo-eda/almo-eda-x.inp b/tests/QS/regtest-almo-eda/almo-eda-x.inp index 0ea79f1df6..162b66aba3 100644 --- a/tests/QS/regtest-almo-eda/almo-eda-x.inp +++ b/tests/QS/regtest-almo-eda/almo-eda-x.inp @@ -1,56 +1,53 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT hex-ice RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD QS &DFT - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME GTH_BASIS_SETS - &QS - ALMO_SCF T - EPS_DEFAULT 1.0E-8 ! 1.0E-12 - &END QS - + POTENTIAL_FILE_NAME GTH_POTENTIALS &ALMO_SCF - + ALMO_ALGORITHM DIAG + ALMO_SCF_GUESS MOLECULAR + DELOCALIZE_METHOD XALMO_X + EPS_FILTER 1.0E-8 + XALMO_R_CUTOFF_FACTOR 1.4 + &ALMO_OPTIMIZER_DIIS + EPS_ERROR 5.0E-4 + MAX_ITER 10 + N_DIIS 5 + &END ALMO_OPTIMIZER_DIIS &ANALYSIS T - FROZEN_MO_ENERGY_TERM SUBLATTICE + FROZEN_MO_ENERGY_TERM SUBLATTICE &PRINT - &ALMO_EDA_CT - FILENAME ct_energy_terms - &END ALMO_EDA_CT &ALMO_CTA FILENAME charge_terms &END ALMO_CTA + &ALMO_EDA_CT + FILENAME ct_energy_terms + &END ALMO_EDA_CT &END PRINT &END ANALYSIS - - EPS_FILTER 1.0E-8 - ALMO_ALGORITHM DIAG - ALMO_SCF_GUESS MOLECULAR - - &ALMO_OPTIMIZER_DIIS - MAX_ITER 10 - EPS_ERROR 5.0E-4 - N_DIIS 5 - &END ALMO_OPTIMIZER_DIIS - - DELOCALIZE_METHOD XALMO_X - XALMO_R_CUTOFF_FACTOR 1.4 - &XALMO_OPTIMIZER_PCG - MAX_ITER 100 - EPS_ERROR 5.0E-4 - CONJUGATOR DAI_YUAN - LIN_SEARCH_EPS_ERROR 0.1 + CONJUGATOR DAI_YUAN + EPS_ERROR 5.0E-4 + LIN_SEARCH_EPS_ERROR 0.1 LIN_SEARCH_STEP_SIZE_GUESS 0.5 - MAX_ITER_OUTER_LOOP 0 + MAX_ITER 100 + MAX_ITER_OUTER_LOOP 0 &END XALMO_OPTIMIZER_PCG - &END ALMO_SCF - + &MGRID + CUTOFF 200 ! 320 + NGRIDS 4 + &END MGRID + &QS + ALMO_SCF T + EPS_DEFAULT 1.0E-8 ! 1.0E-12 + &END QS ! The SCF section controls calculations ! on single molecules. ! IMPORTANT: converge simgle-molecule calculations @@ -60,13 +57,8 @@ SCF_GUESS ATOMIC &OT PRECONDITIONER FULL_ALL - &END + &END OT &END SCF - - &MGRID - CUTOFF 200 ! 320 - NGRIDS 4 - &END MGRID &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL @@ -77,9 +69,6 @@ @INCLUDE '../regtest-almo-1/ice.cell' MULTIPLE_UNIT_CELL 1 1 1 &END CELL - &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 - &END &COORD @INCLUDE '../regtest-almo-1/ice-cut.xyz' &END COORD @@ -91,6 +80,8 @@ BASIS_SET DZVP-GTH POTENTIAL GTH-BLYP-q6 &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-almo-md/almo-md-full-scf.inp b/tests/QS/regtest-almo-md/almo-md-full-scf.inp index 8623852fcf..8dc002ed33 100644 --- a/tests/QS/regtest-almo-md/almo-md-full-scf.inp +++ b/tests/QS/regtest-almo-md/almo-md-full-scf.inp @@ -1,63 +1,55 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT hex-ice RUN_TYPE MD - PRINT_LEVEL LOW &END GLOBAL &MOTION &MD - ENSEMBLE NVE - TIMESTEP 0.5 - TEMPERATURE 300 - STEPS 2 - &END -&END + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300 + TIMESTEP 0.5 + &END MD +&END MOTION &FORCE_EVAL METHOD QS STRESS_TENSOR ANALYTICAL &DFT - &PRINT - &END PRINT - - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME GTH_BASIS_SETS - - &QS - ALMO_SCF T - EPS_DEFAULT 1.0E-8 - &END QS - + POTENTIAL_FILE_NAME GTH_POTENTIALS &ALMO_SCF - EPS_FILTER 1.0E-8 - ALMO_ALGORITHM DIAG - ALMO_SCF_GUESS ATOMIC - ALMO_EXTRAPOLATION_ORDER 3 - XALMO_EXTRAPOLATION_ORDER 2 - + ALMO_ALGORITHM DIAG + ALMO_EXTRAPOLATION_ORDER 3 + ALMO_SCF_GUESS ATOMIC + DELOCALIZE_METHOD FULL_SCF + EPS_FILTER 1.0E-8 + XALMO_EXTRAPOLATION_ORDER 2 &ALMO_OPTIMIZER_DIIS - MAX_ITER 100 - EPS_ERROR 5.0E-4 - N_DIIS 4 - &END - - DELOCALIZE_METHOD FULL_SCF - + EPS_ERROR 5.0E-4 + MAX_ITER 100 + N_DIIS 4 + &END ALMO_OPTIMIZER_DIIS &XALMO_OPTIMIZER_PCG - MAX_ITER 100 - EPS_ERROR 5.0E-4 - CONJUGATOR LIU_STOREY - LIN_SEARCH_EPS_ERROR 0.1 + CONJUGATOR LIU_STOREY + EPS_ERROR 5.0E-4 + LIN_SEARCH_EPS_ERROR 0.1 LIN_SEARCH_STEP_SIZE_GUESS 0.5 - MAX_ITER_OUTER_LOOP 0 + MAX_ITER 100 + MAX_ITER_OUTER_LOOP 0 &END XALMO_OPTIMIZER_PCG - &END ALMO_SCF - &MGRID CUTOFF 200 NGRIDS 4 &END MGRID + &PRINT + &END PRINT + &QS + ALMO_SCF T + EPS_DEFAULT 1.0E-8 + &END QS &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL @@ -68,9 +60,6 @@ @INCLUDE '../regtest-almo-1/ice.cell' MULTIPLE_UNIT_CELL 1 1 1 &END CELL - &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 - &END &COORD @INCLUDE '../regtest-almo-1/ice.xyz' &END COORD @@ -82,6 +71,8 @@ BASIS_SET SZV-GTH POTENTIAL GTH-BLYP-q6 &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-almo-md/almo-md-full-x-then-scf.inp b/tests/QS/regtest-almo-md/almo-md-full-x-then-scf.inp index e779b66e26..26e4493006 100644 --- a/tests/QS/regtest-almo-md/almo-md-full-x-then-scf.inp +++ b/tests/QS/regtest-almo-md/almo-md-full-x-then-scf.inp @@ -1,63 +1,55 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT hex-ice RUN_TYPE MD - PRINT_LEVEL LOW &END GLOBAL &MOTION &MD - ENSEMBLE NVE - TIMESTEP 0.5 - TEMPERATURE 300 - STEPS 4 - &END -&END + ENSEMBLE NVE + STEPS 4 + TEMPERATURE 300 + TIMESTEP 0.5 + &END MD +&END MOTION &FORCE_EVAL METHOD QS STRESS_TENSOR ANALYTICAL &DFT - &PRINT - &END PRINT - - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME GTH_BASIS_SETS - - &QS - ALMO_SCF T - EPS_DEFAULT 1.0E-8 - &END QS - + POTENTIAL_FILE_NAME GTH_POTENTIALS &ALMO_SCF - EPS_FILTER 1.0E-8 - ALMO_ALGORITHM DIAG - ALMO_SCF_GUESS ATOMIC - ALMO_EXTRAPOLATION_ORDER 3 - XALMO_EXTRAPOLATION_ORDER 2 - + ALMO_ALGORITHM DIAG + ALMO_EXTRAPOLATION_ORDER 3 + ALMO_SCF_GUESS ATOMIC + DELOCALIZE_METHOD FULL_X_THEN_SCF + EPS_FILTER 1.0E-8 + XALMO_EXTRAPOLATION_ORDER 2 &ALMO_OPTIMIZER_DIIS - MAX_ITER 100 - EPS_ERROR 5.0E-4 - N_DIIS 3 - &END - - DELOCALIZE_METHOD FULL_X_THEN_SCF - + EPS_ERROR 5.0E-4 + MAX_ITER 100 + N_DIIS 3 + &END ALMO_OPTIMIZER_DIIS &XALMO_OPTIMIZER_PCG - MAX_ITER 100 - EPS_ERROR 5.0E-4 - CONJUGATOR HAGER_ZHANG - LIN_SEARCH_EPS_ERROR 0.1 + CONJUGATOR HAGER_ZHANG + EPS_ERROR 5.0E-4 + LIN_SEARCH_EPS_ERROR 0.1 LIN_SEARCH_STEP_SIZE_GUESS 0.5 - MAX_ITER_OUTER_LOOP 0 + MAX_ITER 100 + MAX_ITER_OUTER_LOOP 0 &END XALMO_OPTIMIZER_PCG - &END ALMO_SCF - &MGRID CUTOFF 200 NGRIDS 4 &END MGRID + &PRINT + &END PRINT + &QS + ALMO_SCF T + EPS_DEFAULT 1.0E-8 + &END QS &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL @@ -68,9 +60,6 @@ @INCLUDE '../regtest-almo-1/ice.cell' MULTIPLE_UNIT_CELL 1 1 1 &END CELL - &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 - &END &COORD @INCLUDE '../regtest-almo-1/ice.xyz' &END COORD @@ -82,6 +71,8 @@ BASIS_SET SZV-GTH POTENTIAL GTH-BLYP-q6 &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-almo-md/almo-md-no-aspc.inp b/tests/QS/regtest-almo-md/almo-md-no-aspc.inp index 689703b971..a2c982df3e 100644 --- a/tests/QS/regtest-almo-md/almo-md-no-aspc.inp +++ b/tests/QS/regtest-almo-md/almo-md-no-aspc.inp @@ -1,53 +1,46 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT hex-ice RUN_TYPE MD - PRINT_LEVEL LOW &END GLOBAL &MOTION &MD - ENSEMBLE NVE - TIMESTEP 0.5 - TEMPERATURE 300 - STEPS 2 - &END -&END + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300 + TIMESTEP 0.5 + &END MD +&END MOTION &FORCE_EVAL METHOD QS STRESS_TENSOR ANALYTICAL &DFT - &PRINT - &END PRINT - - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME GTH_BASIS_SETS - - &QS - ALMO_SCF T - EPS_DEFAULT 1.0E-8 - &END QS - + POTENTIAL_FILE_NAME GTH_POTENTIALS &ALMO_SCF - EPS_FILTER 1.0E-8 - ALMO_ALGORITHM DIAG - ALMO_SCF_GUESS ATOMIC - ALMO_EXTRAPOLATION_ORDER 0 - + ALMO_ALGORITHM DIAG + ALMO_EXTRAPOLATION_ORDER 0 + ALMO_SCF_GUESS ATOMIC + DELOCALIZE_METHOD NONE + EPS_FILTER 1.0E-8 &ALMO_OPTIMIZER_DIIS - MAX_ITER 100 - EPS_ERROR 5.0E-4 - N_DIIS 5 - &END - - DELOCALIZE_METHOD NONE - + EPS_ERROR 5.0E-4 + MAX_ITER 100 + N_DIIS 5 + &END ALMO_OPTIMIZER_DIIS &END ALMO_SCF - &MGRID CUTOFF 200 NGRIDS 4 &END MGRID + &PRINT + &END PRINT + &QS + ALMO_SCF T + EPS_DEFAULT 1.0E-8 + &END QS &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL @@ -58,9 +51,6 @@ @INCLUDE '../regtest-almo-1/ice.cell' MULTIPLE_UNIT_CELL 1 1 1 &END CELL - &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 - &END &COORD @INCLUDE '../regtest-almo-1/ice.xyz' &END COORD @@ -72,6 +62,8 @@ BASIS_SET SZV-GTH POTENTIAL GTH-BLYP-q6 &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-almo-md/almo-md-wannier.inp b/tests/QS/regtest-almo-md/almo-md-wannier.inp index 8902b4c945..afc6fa4738 100644 --- a/tests/QS/regtest-almo-md/almo-md-wannier.inp +++ b/tests/QS/regtest-almo-md/almo-md-wannier.inp @@ -1,73 +1,65 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT hex-ice RUN_TYPE MD - PRINT_LEVEL LOW &END GLOBAL &MOTION &MD - ENSEMBLE NVE - TIMESTEP 0.5 - TEMPERATURE 300 - STEPS 2 - &END -&END + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300 + TIMESTEP 0.5 + &END MD +&END MOTION &FORCE_EVAL METHOD QS &DFT - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME GTH_BASIS_SETS - &QS - ALMO_SCF T - EPS_DEFAULT 1.0E-8 ! 1.0E-12 - &END QS - + POTENTIAL_FILE_NAME GTH_POTENTIALS &ALMO_SCF - EPS_FILTER 1.0E-8 - ALMO_ALGORITHM DIAG - ALMO_SCF_GUESS ATOMIC - + ALMO_ALGORITHM DIAG + ALMO_SCF_GUESS ATOMIC + DELOCALIZE_METHOD NONE + EPS_FILTER 1.0E-8 + RETURN_ORTHOGONALIZED_MOS TRUE + XALMO_R_CUTOFF_FACTOR 1.4 &ALMO_OPTIMIZER_DIIS - MAX_ITER 10 - EPS_ERROR 5.0E-4 - N_DIIS 5 + EPS_ERROR 5.0E-4 + MAX_ITER 10 + N_DIIS 5 &END ALMO_OPTIMIZER_DIIS - - DELOCALIZE_METHOD NONE - XALMO_R_CUTOFF_FACTOR 1.4 - - RETURN_ORTHOGONALIZED_MOS TRUE - &XALMO_OPTIMIZER_PCG - MAX_ITER 100 - EPS_ERROR 5.0E-4 - CONJUGATOR DAI_YUAN - LIN_SEARCH_EPS_ERROR 0.1 + CONJUGATOR DAI_YUAN + EPS_ERROR 5.0E-4 + LIN_SEARCH_EPS_ERROR 0.1 LIN_SEARCH_STEP_SIZE_GUESS 0.5 - MAX_ITER_OUTER_LOOP 0 + MAX_ITER 100 + MAX_ITER_OUTER_LOOP 0 &END XALMO_OPTIMIZER_PCG - &END ALMO_SCF - &LOCALIZE - METHOD CRAZY - MAX_ITER 2000 - &PRINT - &WANNIER_CENTERS - IONS+CENTERS - FILENAME =ICE-LC.xyz - &EACH - MD 1 - &END EACH - &END WANNIER_CENTERS - &END PRINT - &END LOCALIZE - + MAX_ITER 2000 + METHOD CRAZY + &PRINT + &WANNIER_CENTERS + FILENAME =ICE-LC.xyz + IONS+CENTERS + &EACH + MD 1 + &END EACH + &END WANNIER_CENTERS + &END PRINT + &END LOCALIZE &MGRID - CUTOFF 200 ! 320 + CUTOFF 200 ! 320 NGRIDS 5 &END MGRID + &QS + ALMO_SCF T + EPS_DEFAULT 1.0E-8 ! 1.0E-12 + &END QS &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL @@ -78,9 +70,6 @@ @INCLUDE '../regtest-almo-1/ice.cell' MULTIPLE_UNIT_CELL 1 1 1 &END CELL - &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 - &END &COORD @INCLUDE '../regtest-almo-1/ice.xyz' &END COORD @@ -92,6 +81,8 @@ BASIS_SET SZV-GTH POTENTIAL GTH-BLYP-q6 &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-almo-md/almo-md.inp b/tests/QS/regtest-almo-md/almo-md.inp index 33146bd643..6e2898f0bc 100644 --- a/tests/QS/regtest-almo-md/almo-md.inp +++ b/tests/QS/regtest-almo-md/almo-md.inp @@ -1,53 +1,46 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT hex-ice RUN_TYPE MD - PRINT_LEVEL LOW &END GLOBAL &MOTION &MD - ENSEMBLE NVE - TIMESTEP 0.5 - TEMPERATURE 300 - STEPS 4 - &END -&END + ENSEMBLE NVE + STEPS 4 + TEMPERATURE 300 + TIMESTEP 0.5 + &END MD +&END MOTION &FORCE_EVAL METHOD QS STRESS_TENSOR ANALYTICAL &DFT - &PRINT - &END PRINT - - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME GTH_BASIS_SETS - - &QS - ALMO_SCF T - EPS_DEFAULT 1.0E-8 - &END QS - + POTENTIAL_FILE_NAME GTH_POTENTIALS &ALMO_SCF - EPS_FILTER 1.0E-8 - ALMO_ALGORITHM DIAG - ALMO_SCF_GUESS ATOMIC - ALMO_EXTRAPOLATION_ORDER 3 - + ALMO_ALGORITHM DIAG + ALMO_EXTRAPOLATION_ORDER 3 + ALMO_SCF_GUESS ATOMIC + DELOCALIZE_METHOD NONE + EPS_FILTER 1.0E-8 &ALMO_OPTIMIZER_DIIS - MAX_ITER 100 - EPS_ERROR 5.0E-4 - N_DIIS 5 - &END - - DELOCALIZE_METHOD NONE - + EPS_ERROR 5.0E-4 + MAX_ITER 100 + N_DIIS 5 + &END ALMO_OPTIMIZER_DIIS &END ALMO_SCF - &MGRID CUTOFF 200 NGRIDS 4 &END MGRID + &PRINT + &END PRINT + &QS + ALMO_SCF T + EPS_DEFAULT 1.0E-8 + &END QS &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL @@ -58,9 +51,6 @@ @INCLUDE '../regtest-almo-1/ice.cell' MULTIPLE_UNIT_CELL 1 1 1 &END CELL - &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 - &END &COORD @INCLUDE '../regtest-almo-1/ice.xyz' &END COORD @@ -72,6 +62,8 @@ BASIS_SET SZV-GTH POTENTIAL GTH-BLYP-q6 &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-almo-md/xalmo-scf-md.inp b/tests/QS/regtest-almo-md/xalmo-scf-md.inp index c801575018..8df4cfc651 100644 --- a/tests/QS/regtest-almo-md/xalmo-scf-md.inp +++ b/tests/QS/regtest-almo-md/xalmo-scf-md.inp @@ -1,64 +1,56 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT hex-ice RUN_TYPE MD - PRINT_LEVEL LOW &END GLOBAL &MOTION &MD - ENSEMBLE NVE - TIMESTEP 0.5 - TEMPERATURE 300 - STEPS 2 - &END -&END + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300 + TIMESTEP 0.5 + &END MD +&END MOTION &FORCE_EVAL METHOD QS STRESS_TENSOR ANALYTICAL &DFT - &PRINT - &END PRINT - - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME GTH_BASIS_SETS - - &QS - ALMO_SCF T - EPS_DEFAULT 1.0E-8 - &END QS - + POTENTIAL_FILE_NAME GTH_POTENTIALS &ALMO_SCF - EPS_FILTER 1.0E-8 - ALMO_ALGORITHM DIAG - ALMO_SCF_GUESS ATOMIC - ALMO_EXTRAPOLATION_ORDER 1 - XALMO_EXTRAPOLATION_ORDER 1 - + ALMO_ALGORITHM DIAG + ALMO_EXTRAPOLATION_ORDER 1 + ALMO_SCF_GUESS ATOMIC + DELOCALIZE_METHOD XALMO_SCF + EPS_FILTER 1.0E-8 + XALMO_EXTRAPOLATION_ORDER 1 + XALMO_R_CUTOFF_FACTOR 1.4 &ALMO_OPTIMIZER_DIIS - MAX_ITER 100 - EPS_ERROR 5.0E-4 - N_DIIS 7 - &END - - DELOCALIZE_METHOD XALMO_SCF - XALMO_R_CUTOFF_FACTOR 1.4 - + EPS_ERROR 5.0E-4 + MAX_ITER 100 + N_DIIS 7 + &END ALMO_OPTIMIZER_DIIS &XALMO_OPTIMIZER_PCG - MAX_ITER 100 - EPS_ERROR 5.0E-4 - CONJUGATOR FLETCHER - LIN_SEARCH_EPS_ERROR 0.1 + CONJUGATOR FLETCHER + EPS_ERROR 5.0E-4 + LIN_SEARCH_EPS_ERROR 0.1 LIN_SEARCH_STEP_SIZE_GUESS 0.5 - MAX_ITER_OUTER_LOOP 0 + MAX_ITER 100 + MAX_ITER_OUTER_LOOP 0 &END XALMO_OPTIMIZER_PCG - &END ALMO_SCF - &MGRID CUTOFF 200 NGRIDS 4 &END MGRID + &PRINT + &END PRINT + &QS + ALMO_SCF T + EPS_DEFAULT 1.0E-8 + &END QS &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL @@ -69,9 +61,6 @@ @INCLUDE '../regtest-almo-1/ice.cell' MULTIPLE_UNIT_CELL 1 1 1 &END CELL - &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 - &END &COORD @INCLUDE '../regtest-almo-1/ice.xyz' &END COORD @@ -83,6 +72,8 @@ BASIS_SET SZV-GTH POTENTIAL GTH-BLYP-q6 &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-almo-strong/BNH2-sheet.inp b/tests/QS/regtest-almo-strong/BNH2-sheet.inp index fcf9b5f0b8..335fa0f170 100644 --- a/tests/QS/regtest-almo-strong/BNH2-sheet.inp +++ b/tests/QS/regtest-almo-strong/BNH2-sheet.inp @@ -1,67 +1,55 @@ &GLOBAL - PROJECT BNH - RUN_TYPE ENERGY PRINT_LEVEL LOW + PROJECT BNH + RUN_TYPE ENERGY !TRACE TRUE &END GLOBAL + &FORCE_EVAL METHOD QS STRESS_TENSOR ANALYTICAL &DFT - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME GTH_BASIS_SETS - &QS - ALMO_SCF T - EPS_DEFAULT 1.E-8 !1.0E-14 - &END QS - + POTENTIAL_FILE_NAME GTH_POTENTIALS &ALMO_SCF - EPS_FILTER 1.0E-8 !1.0E-12 - ALMO_ALGORITHM DIAG - ALMO_SCF_GUESS ATOMIC - + ALMO_ALGORITHM DIAG + ALMO_SCF_GUESS ATOMIC + DELOCALIZE_METHOD XALMO_SCF + EPS_FILTER 1.0E-8 !1.0E-12 + XALMO_R_CUTOFF_FACTOR 0.6 &ALMO_OPTIMIZER_DIIS - MAX_ITER 100 - EPS_ERROR 1.0E-3 !1.0E-6 - N_DIIS 5 + EPS_ERROR 1.0E-3 !1.0E-6 + MAX_ITER 100 + N_DIIS 5 &END ALMO_OPTIMIZER_DIIS - - DELOCALIZE_METHOD XALMO_SCF - XALMO_R_CUTOFF_FACTOR 0.6 - &XALMO_OPTIMIZER_PCG - MAX_ITER 100 - EPS_ERROR 1.0E-3 !1.0E-6 - CONJUGATOR FLETCHER_REEVES - LIN_SEARCH_EPS_ERROR 0.01 + CONJUGATOR FLETCHER_REEVES + EPS_ERROR 1.0E-3 !1.0E-6 + LIN_SEARCH_EPS_ERROR 0.01 LIN_SEARCH_STEP_SIZE_GUESS 0.2 - MAX_ITER_OUTER_LOOP 0 + MAX_ITER 100 + MAX_ITER_OUTER_LOOP 0 &END XALMO_OPTIMIZER_PCG - &END ALMO_SCF - &MGRID - CUTOFF 200 !600 + CUTOFF 200 !600 NGRIDS 5 &END MGRID + &QS + ALMO_SCF T + EPS_DEFAULT 1.E-8 !1.0E-14 + &END QS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &END DFT - &SUBSYS &CELL ABC 2.647 2.647 5.0 ALPHA_BETA_GAMMA 90.0 90.0 120.0 MULTIPLE_UNIT_CELL 1 1 1 &END CELL - &TOPOLOGY - !&GENERATE - ! BONDLENGTH_MAX 5.2 - !&END GENERATE - MULTIPLE_UNIT_CELL 1 1 1 - &END &COORD B 0.0000 0.0000 0.1936 B1 Hm 0.0000 0.0000 1.3944 B1 @@ -69,8 +57,8 @@ Hp 0.0000 1.5282 -1.3173 N1 &END COORD &KIND Hp - ELEMENT H BASIS_SET SZV-GTH + ELEMENT H POTENTIAL GTH-BLYP-q1 !&BS ! &ALPHA @@ -88,8 +76,8 @@ !&END &END KIND &KIND Hm - ELEMENT H BASIS_SET SZV-GTH + ELEMENT H POTENTIAL GTH-BLYP-q1 !&BS ! &ALPHA @@ -111,37 +99,42 @@ POTENTIAL GTH-BLYP-q5 &BS &ALPHA - NEL 2 - L 1 - N 2 - &END + L 1 + N 2 + NEL 2 + &END ALPHA ! BETA FUNCTION SHOULD BE THE SAME ! TO AVOID WARNINGS &BETA - NEL 2 - L 1 - N 2 - &END - &END + L 1 + N 2 + NEL 2 + &END BETA + &END BS &END KIND &KIND B BASIS_SET SZV-GTH POTENTIAL GTH-BLYP-q3 &BS &ALPHA + L 0 1 + N 2 2 NEL -1 -1 - L 0 1 - N 2 2 - &END + &END ALPHA ! BETA FUNCTION SHOULD BE THE SAME ! TO AVOID WARNINGS &BETA + L 0 1 + N 2 2 NEL -1 -1 - L 0 1 - N 2 2 - &END - &END + &END BETA + &END BS &END KIND + &TOPOLOGY + !&GENERATE + ! BONDLENGTH_MAX 5.2 + !&END GENERATE + MULTIPLE_UNIT_CELL 1 1 1 + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-almo-strong/FH-chain.strong.inp b/tests/QS/regtest-almo-strong/FH-chain.strong.inp index 8fab182938..73cfc1f4b6 100644 --- a/tests/QS/regtest-almo-strong/FH-chain.strong.inp +++ b/tests/QS/regtest-almo-strong/FH-chain.strong.inp @@ -1,49 +1,44 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT LiF-chain RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD QS &DFT - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME GTH_BASIS_SETS - &QS - ALMO_SCF T - EPS_DEFAULT 1.0E-8 ! 1.0E-12 - &END QS - + POTENTIAL_FILE_NAME GTH_POTENTIALS &ALMO_SCF - EPS_FILTER 1.0E-8 - ALMO_ALGORITHM SKIP - ALMO_SCF_GUESS ATOMIC - XALMO_TRIAL_WF SIMPLE - + ALMO_ALGORITHM SKIP + ALMO_SCF_GUESS ATOMIC + DELOCALIZE_METHOD XALMO_SCF + EPS_FILTER 1.0E-8 + XALMO_R_CUTOFF_FACTOR 1.2 + XALMO_TRIAL_WF SIMPLE &ALMO_OPTIMIZER_DIIS - MAX_ITER 30 - EPS_ERROR 5.0E-4 - N_DIIS 7 + EPS_ERROR 5.0E-4 + MAX_ITER 30 + N_DIIS 7 &END ALMO_OPTIMIZER_DIIS - - DELOCALIZE_METHOD XALMO_SCF - XALMO_R_CUTOFF_FACTOR 1.2 - &XALMO_OPTIMIZER_PCG - MAX_ITER 50 - EPS_ERROR 5.0E-4 - CONJUGATOR FLETCHER - LIN_SEARCH_EPS_ERROR 0.05 + CONJUGATOR FLETCHER + EPS_ERROR 5.0E-4 + LIN_SEARCH_EPS_ERROR 0.05 LIN_SEARCH_STEP_SIZE_GUESS 0.1 - MAX_ITER_OUTER_LOOP 2 + MAX_ITER 50 + MAX_ITER_OUTER_LOOP 2 PRECOND_FILTER_THRESHOLD 0.05 &END XALMO_OPTIMIZER_PCG - &END ALMO_SCF - &MGRID - CUTOFF 200 ! 320 + CUTOFF 200 ! 320 NGRIDS 5 &END MGRID + &QS + ALMO_SCF T + EPS_DEFAULT 1.0E-8 ! 1.0E-12 + &END QS &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL @@ -51,12 +46,9 @@ &END DFT &SUBSYS &CELL - ABC 3.0000000000 3.0000000000 10.0000000000 + ABC 3.0000000000 3.0000000000 10.0000000000 MULTIPLE_UNIT_CELL 1 1 1 &END CELL - &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 - &END &COORD ! atomic decomposition H 0.0000000000 0.0000000000 0.0000000000 H1 @@ -82,33 +74,35 @@ POTENTIAL GTH-BLYP-q1 &BS &ALPHA + L 0 + N 1 NEL -1 - L 0 - N 1 - &END + &END ALPHA &BETA + L 0 + N 1 NEL -1 - L 0 - N 1 - &END - &END + &END BETA + &END BS &END KIND &KIND F BASIS_SET DZVP-GTH POTENTIAL GTH-BLYP-q7 &BS &ALPHA + L 1 + N 2 NEL +1 - L 1 - N 2 - &END + &END ALPHA &BETA + L 1 + N 2 NEL +1 - L 1 - N 2 - &END - &END + &END BETA + &END BS &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-almo-strong/atomic-water.inp b/tests/QS/regtest-almo-strong/atomic-water.inp index 7793503aa9..155c0d88f0 100644 --- a/tests/QS/regtest-almo-strong/atomic-water.inp +++ b/tests/QS/regtest-almo-strong/atomic-water.inp @@ -1,123 +1,66 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT md-atomic-part RUN_TYPE MD - PRINT_LEVEL LOW &END GLOBAL &MOTION &MD - ENSEMBLE NVE - STEPS 4 - TIMESTEP 0.5 - TEMPERATURE 298 + ENSEMBLE NVE + STEPS 4 + TEMPERATURE 298 + TIMESTEP 0.5 &END MD &END MOTION &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL - - &MGRID - CUTOFF 400 - &END MGRID - - &QS - ALMO_SCF T - EPS_DEFAULT 1.0E-8 ! 1.0E-12 - WF_INTERPOLATION PS - &END QS - &ALMO_SCF - EPS_FILTER 1.0E-8 ! 1.0E-11 - ALMO_ALGORITHM SKIP - ALMO_SCF_GUESS ATOMIC - MO_OVERLAP_INV_ALG DENSE_CHOLESKY - XALMO_TRIAL_WF SIMPLE - DELOCALIZE_METHOD XALMO_SCF - XALMO_R_CUTOFF_FACTOR 1.0 - XALMO_EXTRAPOLATION_ORDER 4 - + ALMO_ALGORITHM SKIP + ALMO_SCF_GUESS ATOMIC + DELOCALIZE_METHOD XALMO_SCF + EPS_FILTER 1.0E-8 ! 1.0E-11 + MO_OVERLAP_INV_ALG DENSE_CHOLESKY + XALMO_EXTRAPOLATION_ORDER 4 + XALMO_R_CUTOFF_FACTOR 1.0 + XALMO_TRIAL_WF SIMPLE &MATRIX_ITERATE - EPS_TARGET_FACTOR 10. + EPS_TARGET_FACTOR 10. !EPS_LANCZOS 1.0E-3 !MAX_ITER_LANCZOS 64 !ORDER_LANCZOS 3 &END MATRIX_ITERATE - &XALMO_OPTIMIZER_PCG - MAX_ITER 15 - EPS_ERROR 5.0E-5 - CONJUGATOR FLETCHER_REEVES - LIN_SEARCH_EPS_ERROR 0.05 + CONJUGATOR FLETCHER_REEVES + EPS_ERROR 5.0E-5 + LIN_SEARCH_EPS_ERROR 0.05 LIN_SEARCH_STEP_SIZE_GUESS 0.1 - MAX_ITER_OUTER_LOOP 50 + MAX_ITER 15 + MAX_ITER_OUTER_LOOP 50 PRECOND_FILTER_THRESHOLD 0.008 &END XALMO_OPTIMIZER_PCG - &END ALMO_SCF - + &MGRID + CUTOFF 400 + &END MGRID + &QS + ALMO_SCF T + EPS_DEFAULT 1.0E-8 ! 1.0E-12 + WF_INTERPOLATION PS + &END QS &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &END XC - &END DFT - &SUBSYS - - &KIND H - BASIS_SET SZV-GTH ! TZV2P-GTH - POTENTIAL GTH-BLYP-q1 - &BS - &ALPHA - NEL -1 - L 0 - N 1 - &END - ! BETA FUNCTION SHOULD BE THE SAME TO AVOID WARNINGS - &BETA - NEL -1 - L 0 - N 1 - &END - &END - &END KIND - - &KIND O - BASIS_SET SZV-GTH ! TZV2P-GTH - POTENTIAL GTH-BLYP-q6 - &BS - &ALPHA - NEL +2 - L 1 - N 2 - &END - ! BETA FUNCTION SHOULD BE THE SAME TO AVOID WARNINGS - &BETA - NEL +2 - L 1 - N 2 - &END - &END - &END KIND - &CELL - ABC 3.00000000 3.00000000 5.00000000 + ABC 3.00000000 3.00000000 5.00000000 MULTIPLE_UNIT_CELL 1 1 1 &END CELL - - &TOPOLOGY - &GENERATE # fragments contain single atoms - BONDLENGTH_MAX 1.0 - BONDPARM COVALENT - BONDPARM_FACTOR 0.3 - &END GENERATE - MULTIPLE_UNIT_CELL 1 1 1 - &END - &COORD O 1.5285821781 1.7062403635 3.9140529453 H 1.6296675630 1.2721242389 4.7873221686 @@ -126,7 +69,47 @@ H 1.5853337875 1.1818653541 2.0640644445 H 0.6898667621 0.8787694446 0.8082114051 &END COORD - + &KIND H + BASIS_SET SZV-GTH ! TZV2P-GTH + POTENTIAL GTH-BLYP-q1 + &BS + &ALPHA + L 0 + N 1 + NEL -1 + &END ALPHA + ! BETA FUNCTION SHOULD BE THE SAME TO AVOID WARNINGS + &BETA + L 0 + N 1 + NEL -1 + &END BETA + &END BS + &END KIND + &KIND O + BASIS_SET SZV-GTH ! TZV2P-GTH + POTENTIAL GTH-BLYP-q6 + &BS + &ALPHA + L 1 + N 2 + NEL +2 + &END ALPHA + ! BETA FUNCTION SHOULD BE THE SAME TO AVOID WARNINGS + &BETA + L 1 + N 2 + NEL +2 + &END BETA + &END BS + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &GENERATE # fragments contain single atoms + BONDLENGTH_MAX 1.0 + BONDPARM COVALENT + BONDPARM_FACTOR 0.3 + &END GENERATE + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-almo-strong/bn.inp b/tests/QS/regtest-almo-strong/bn.inp index 49dd204999..32a9b5906c 100644 --- a/tests/QS/regtest-almo-strong/bn.inp +++ b/tests/QS/regtest-almo-strong/bn.inp @@ -1,63 +1,52 @@ - &GLOBAL + PRINT_LEVEL LOW PROJECT BN_neg RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS - - &QS - METHOD GPW - ALMO_SCF T - EPS_DEFAULT 1.0E-10 ! 1.0E-11 - &END QS - - &MGRID - CUTOFF 200 ! 600 - NGRIDS 4 - &END MGRID - &ALMO_SCF - EPS_FILTER 1.0E-9 ! 1.0E-10 - ALMO_ALGORITHM SKIP - ALMO_SCF_GUESS ATOMIC - MO_OVERLAP_INV_ALG DENSE_CHOLESKY - DELOCALIZE_METHOD XALMO_SCF - XALMO_R_CUTOFF_FACTOR 0.6 - XALMO_TRIAL_WF SIMPLE - RETURN_ORTHOGONALIZED_MOS FALSE - + ALMO_ALGORITHM SKIP + ALMO_SCF_GUESS ATOMIC + DELOCALIZE_METHOD XALMO_SCF + EPS_FILTER 1.0E-9 ! 1.0E-10 + MO_OVERLAP_INV_ALG DENSE_CHOLESKY + RETURN_ORTHOGONALIZED_MOS FALSE + XALMO_R_CUTOFF_FACTOR 0.6 + XALMO_TRIAL_WF SIMPLE &XALMO_OPTIMIZER_PCG - MAX_ITER 15 - EPS_ERROR 1.0E-5 - CONJUGATOR DAI_YUAN - LIN_SEARCH_EPS_ERROR 0.01 + CONJUGATOR DAI_YUAN + EPS_ERROR 1.0E-5 + LIN_SEARCH_EPS_ERROR 0.01 LIN_SEARCH_STEP_SIZE_GUESS 0.05 - MAX_ITER_OUTER_LOOP 10 + MAX_ITER 15 + MAX_ITER_OUTER_LOOP 10 PRECOND_FILTER_THRESHOLD 0.05 &END XALMO_OPTIMIZER_PCG - &END ALMO_SCF - + &MGRID + CUTOFF 200 ! 600 + NGRIDS 4 + &END MGRID + &QS + ALMO_SCF T + EPS_DEFAULT 1.0E-10 ! 1.0E-11 + METHOD GPW + &END QS &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &END XC - &END DFT - &SUBSYS &CELL - ABC 3.66 3.66 3.66 + ABC 3.66 3.66 3.66 MULTIPLE_UNIT_CELL 1 1 1 &END CELL - &COORD SCALED T B 0.0000000000 0.0000000000 0.0000000000 @@ -68,47 +57,42 @@ N 0.75000000 0.75000000 0.25000000 N 0.75000000 0.25000000 0.75000000 N 0.25000000 0.75000000 0.75000000 - &END COORD - + &END COORD &KIND B - BASIS_SET SZV-GTH-q3 ! DZVP-GTH-q3 + BASIS_SET SZV-GTH-q3 ! DZVP-GTH-q3 POTENTIAL GTH-BLYP-q3 &BS &ALPHA + L 1 0 + N 2 2 NEL -1 -2 - L 1 0 - N 2 2 - &END + &END ALPHA ! BETA FUNCTION SHOULD BE THE SAME ! TO AVOID WARNINGS &BETA + L 1 0 + N 2 2 NEL -1 -2 - L 1 0 - N 2 2 - &END - &END + &END BETA + &END BS &END KIND - &KIND N - BASIS_SET SZV-GTH-q5 ! DZVP-GTH-q5 + BASIS_SET SZV-GTH-q5 ! DZVP-GTH-q5 POTENTIAL GTH-BLYP-q5 &BS &ALPHA + L 1 + N 2 NEL +3 - L 1 - N 2 - &END + &END ALPHA ! BETA FUNCTION SHOULD BE THE SAME ! TO AVOID WARNINGS &BETA + L 1 + N 2 NEL +3 - L 1 - N 2 - &END - &END + &END BETA + &END BS &END KIND - &END SUBSYS - &END FORCE_EVAL - diff --git a/tests/QS/regtest-almo-trustr/BN-cg.inp b/tests/QS/regtest-almo-trustr/BN-cg.inp index e07fd4d545..aa3c97383b 100644 --- a/tests/QS/regtest-almo-trustr/BN-cg.inp +++ b/tests/QS/regtest-almo-trustr/BN-cg.inp @@ -1,77 +1,55 @@ - &GLOBAL + PRINT_LEVEL LOW PROJECT BN_ions RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS - - &QS - METHOD GPW - ALMO_SCF T - EPS_DEFAULT 1.0E-8 - &END QS - + &ALMO_SCF + ALMO_ALGORITHM SKIP + ALMO_SCF_GUESS ATOMIC + DELOCALIZE_METHOD XALMO_SCF + EPS_FILTER 1.0E-8 + MO_OVERLAP_INV_ALG DENSE_CHOLESKY + RETURN_ORTHOGONALIZED_MOS FALSE + XALMO_ALGORITHM TRUST_REGION + XALMO_R_CUTOFF_FACTOR 0.6 + XALMO_TRIAL_WF SIMPLE + &XALMO_OPTIMIZER_TRUSTR + ALGORITHM CG + CONJUGATOR FLETCHER ! recommended + EPS_ERROR 1.0E-4 + ETA 0.25 + INITIAL_TRUST_RADIUS 0.1 + MAX_ITER 10 + MAX_ITER_OUTER_LOOP 100 + MAX_TRUST_RADIUS 2.0 + MODEL_GRAD_NORM_RATIO 0.05 + &END XALMO_OPTIMIZER_TRUSTR + &END ALMO_SCF &MGRID CUTOFF 200 NGRIDS 4 &END MGRID - - &ALMO_SCF - - EPS_FILTER 1.0E-8 - ALMO_ALGORITHM SKIP - ALMO_SCF_GUESS ATOMIC - MO_OVERLAP_INV_ALG DENSE_CHOLESKY - XALMO_R_CUTOFF_FACTOR 0.6 - RETURN_ORTHOGONALIZED_MOS FALSE - - XALMO_ALGORITHM TRUST_REGION - XALMO_TRIAL_WF SIMPLE - DELOCALIZE_METHOD XALMO_SCF - - &XALMO_OPTIMIZER_TRUSTR - ALGORITHM CG - MAX_ITER_OUTER_LOOP 100 - MAX_ITER 10 - EPS_ERROR 1.0E-4 - CONJUGATOR FLETCHER ! recommended - ETA 0.25 - MODEL_GRAD_NORM_RATIO 0.05 - INITIAL_TRUST_RADIUS 0.1 - MAX_TRUST_RADIUS 2.0 - &END XALMO_OPTIMIZER_TRUSTR - - &END ALMO_SCF - + &QS + ALMO_SCF T + EPS_DEFAULT 1.0E-8 + METHOD GPW + &END QS &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &END XC - &END DFT - &SUBSYS &CELL - ABC 3.66 3.66 3.66 + ABC 3.66 3.66 3.66 MULTIPLE_UNIT_CELL 2 1 1 &END CELL - - &TOPOLOGY - &GENERATE - BONDLENGTH_MAX 1.0 - BONDPARM COVALENT - BONDPARM_FACTOR 0.3 - &END GENERATE - MULTIPLE_UNIT_CELL 2 1 1 - &END - &COORD SCALED T B 0.0000000000 0.0000000000 0.0000000000 @@ -82,47 +60,50 @@ N 0.75000000 0.75000000 0.25000000 N 0.75000000 0.25000000 0.75000000 N 0.25000000 0.75000000 0.75000000 - &END COORD - + &END COORD &KIND B - BASIS_SET SZV-GTH-q3 ! DZVP-GTH-q3 + BASIS_SET SZV-GTH-q3 ! DZVP-GTH-q3 POTENTIAL GTH-BLYP-q3 &BS &ALPHA + L 1 0 + N 2 2 NEL -1 -2 - L 1 0 - N 2 2 - &END + &END ALPHA ! BETA FUNCTION SHOULD BE THE SAME ! TO AVOID WARNINGS &BETA + L 1 0 + N 2 2 NEL -1 -2 - L 1 0 - N 2 2 - &END - &END + &END BETA + &END BS &END KIND - &KIND N - BASIS_SET SZV-GTH-q5 ! DZVP-GTH-q5 + BASIS_SET SZV-GTH-q5 ! DZVP-GTH-q5 POTENTIAL GTH-BLYP-q5 &BS &ALPHA + L 1 + N 2 NEL +3 - L 1 - N 2 - &END + &END ALPHA ! BETA FUNCTION SHOULD BE THE SAME ! TO AVOID WARNINGS &BETA + L 1 + N 2 NEL +3 - L 1 - N 2 - &END - &END + &END BETA + &END BS &END KIND - + &TOPOLOGY + MULTIPLE_UNIT_CELL 2 1 1 + &GENERATE + BONDLENGTH_MAX 1.0 + BONDPARM COVALENT + BONDPARM_FACTOR 0.3 + &END GENERATE + &END TOPOLOGY &END SUBSYS - &END FORCE_EVAL - diff --git a/tests/QS/regtest-almo-trustr/FHchain-dogleg.inp b/tests/QS/regtest-almo-trustr/FHchain-dogleg.inp index 9417f2a5c4..039620ffe0 100644 --- a/tests/QS/regtest-almo-trustr/FHchain-dogleg.inp +++ b/tests/QS/regtest-almo-trustr/FHchain-dogleg.inp @@ -1,47 +1,42 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT hf-chain RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD QS &DFT - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME GTH_BASIS_SETS - &QS - ALMO_SCF T - EPS_DEFAULT 1.0E-8 - &END QS - + POTENTIAL_FILE_NAME GTH_POTENTIALS &ALMO_SCF - - EPS_FILTER 1.0E-8 - ALMO_ALGORITHM SKIP - ALMO_SCF_GUESS ATOMIC - MO_OVERLAP_INV_ALG LS_HOTELLING - RETURN_ORTHOGONALIZED_MOS F - XALMO_R_CUTOFF_FACTOR 1.2 - - XALMO_ALGORITHM TRUST_REGION - XALMO_TRIAL_WF SIMPLE - DELOCALIZE_METHOD XALMO_SCF - + ALMO_ALGORITHM SKIP + ALMO_SCF_GUESS ATOMIC + DELOCALIZE_METHOD XALMO_SCF + EPS_FILTER 1.0E-8 + MO_OVERLAP_INV_ALG LS_HOTELLING + RETURN_ORTHOGONALIZED_MOS F + XALMO_ALGORITHM TRUST_REGION + XALMO_R_CUTOFF_FACTOR 1.2 + XALMO_TRIAL_WF SIMPLE &XALMO_OPTIMIZER_TRUSTR - ALGORITHM DOGLEG - MAX_ITER_OUTER_LOOP 200 - EPS_ERROR 5.50E-4 - CONJUGATOR FLETCHER ! recommended - ETA 0.1 - INITIAL_TRUST_RADIUS 0.1 - MAX_TRUST_RADIUS 2.0 + ALGORITHM DOGLEG + CONJUGATOR FLETCHER ! recommended + EPS_ERROR 5.50E-4 + ETA 0.1 + INITIAL_TRUST_RADIUS 0.1 + MAX_ITER_OUTER_LOOP 200 + MAX_TRUST_RADIUS 2.0 &END XALMO_OPTIMIZER_TRUSTR - &END ALMO_SCF - &MGRID CUTOFF 300 NGRIDS 5 &END MGRID + &QS + ALMO_SCF T + EPS_DEFAULT 1.0E-8 + &END QS &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL @@ -52,9 +47,6 @@ @INCLUDE '../regtest-almo-2/FH-chain.cell' MULTIPLE_UNIT_CELL 1 1 1 &END CELL - &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 - &END &COORD @INCLUDE '../regtest-almo-2/FH-chain.xyz' &END COORD @@ -66,6 +58,8 @@ BASIS_SET DZVP-GTH POTENTIAL GTH-BLYP-q7 &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-almo-trustr/ice-block-diag-trustr.inp b/tests/QS/regtest-almo-trustr/ice-block-diag-trustr.inp index 05047f00f9..63e13e6391 100644 --- a/tests/QS/regtest-almo-trustr/ice-block-diag-trustr.inp +++ b/tests/QS/regtest-almo-trustr/ice-block-diag-trustr.inp @@ -1,40 +1,36 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT hex-ice RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD QS &DFT - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME GTH_BASIS_SETS - &QS - ALMO_SCF T - EPS_DEFAULT 1.0E-8 ! 1.0E-12 - &END QS - + POTENTIAL_FILE_NAME GTH_POTENTIALS &ALMO_SCF - EPS_FILTER 1.0E-8 - ALMO_ALGORITHM TRUST_REGION - ALMO_SCF_GUESS ATOMIC - MO_OVERLAP_INV_ALG LS_HOTELLING - - DELOCALIZE_METHOD NONE - + ALMO_ALGORITHM TRUST_REGION + ALMO_SCF_GUESS ATOMIC + DELOCALIZE_METHOD NONE + EPS_FILTER 1.0E-8 + MO_OVERLAP_INV_ALG LS_HOTELLING &ALMO_OPTIMIZER_TRUSTR - ALGORITHM DOGLEG - MAX_ITER_OUTER_LOOP 50 - EPS_ERROR 5.0E-4 - INITIAL_TRUST_RADIUS 0.1 - MAX_TRUST_RADIUS 2.0 + ALGORITHM DOGLEG + EPS_ERROR 5.0E-4 + INITIAL_TRUST_RADIUS 0.1 + MAX_ITER_OUTER_LOOP 50 + MAX_TRUST_RADIUS 2.0 &END ALMO_OPTIMIZER_TRUSTR - &END ALMO_SCF - &MGRID - CUTOFF 200 ! 320 + CUTOFF 200 ! 320 NGRIDS 5 &END MGRID + &QS + ALMO_SCF T + EPS_DEFAULT 1.0E-8 ! 1.0E-12 + &END QS &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL @@ -45,9 +41,6 @@ @INCLUDE '../regtest-almo-1/ice.cell' MULTIPLE_UNIT_CELL 1 1 1 &END CELL - &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 - &END &COORD @INCLUDE '../regtest-almo-1/ice.xyz' &END COORD @@ -59,6 +52,8 @@ BASIS_SET DZVP-GTH POTENTIAL GTH-BLYP-q6 &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-almo-trustr/water-ionic-md-cauchy.inp b/tests/QS/regtest-almo-trustr/water-ionic-md-cauchy.inp index e150dc4003..02ac23ae21 100644 --- a/tests/QS/regtest-almo-trustr/water-ionic-md-cauchy.inp +++ b/tests/QS/regtest-almo-trustr/water-ionic-md-cauchy.inp @@ -1,120 +1,62 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT md-atomic-part RUN_TYPE MD - PRINT_LEVEL LOW &END GLOBAL &MOTION &MD - ENSEMBLE NVE - STEPS 5 - TIMESTEP 0.5 - TEMPERATURE 298 + ENSEMBLE NVE + STEPS 5 + TEMPERATURE 298 + TIMESTEP 0.5 &END MD &END MOTION &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL - + &ALMO_SCF + ALMO_ALGORITHM SKIP + ALMO_SCF_GUESS ATOMIC + DELOCALIZE_METHOD XALMO_SCF + EPS_FILTER 1.0E-7 + MO_OVERLAP_INV_ALG DENSE_CHOLESKY + RETURN_ORTHOGONALIZED_MOS F + XALMO_ALGORITHM TRUST_REGION + XALMO_EXTRAPOLATION_ORDER 3 + XALMO_R_CUTOFF_FACTOR 1.0 + XALMO_TRIAL_WF SIMPLE + &XALMO_OPTIMIZER_TRUSTR + ALGORITHM CAUCHY + CONJUGATOR FLETCHER + EPS_ERROR 5.0E-4 + ETA 0.25 + INITIAL_TRUST_RADIUS 0.1 + MAX_ITER_OUTER_LOOP 50 + MAX_TRUST_RADIUS 2.0 + &END XALMO_OPTIMIZER_TRUSTR + &END ALMO_SCF &MGRID CUTOFF 200 &END MGRID - &QS - ALMO_SCF T + ALMO_SCF T EPS_DEFAULT 1.0E-8 WF_INTERPOLATION PS &END QS - - &ALMO_SCF - - EPS_FILTER 1.0E-7 - ALMO_ALGORITHM SKIP - ALMO_SCF_GUESS ATOMIC - MO_OVERLAP_INV_ALG DENSE_CHOLESKY - XALMO_R_CUTOFF_FACTOR 1.0 - XALMO_EXTRAPOLATION_ORDER 3 - RETURN_ORTHOGONALIZED_MOS F - - XALMO_ALGORITHM TRUST_REGION - XALMO_TRIAL_WF SIMPLE - DELOCALIZE_METHOD XALMO_SCF - - &XALMO_OPTIMIZER_TRUSTR - ALGORITHM CAUCHY - MAX_ITER_OUTER_LOOP 50 - EPS_ERROR 5.0E-4 - CONJUGATOR FLETCHER - ETA 0.25 - INITIAL_TRUST_RADIUS 0.1 - MAX_TRUST_RADIUS 2.0 - &END XALMO_OPTIMIZER_TRUSTR - - &END ALMO_SCF - &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &END XC - &END DFT - &SUBSYS - - &KIND H - BASIS_SET SZV-GTH ! TZV2P-GTH - POTENTIAL GTH-BLYP-q1 - &BS - &ALPHA - NEL -1 - L 0 - N 1 - &END - ! BETA FUNCTION SHOULD BE THE SAME TO AVOID WARNINGS - &BETA - NEL -1 - L 0 - N 1 - &END - &END - &END KIND - - &KIND O - BASIS_SET SZV-GTH ! TZV2P-GTH - POTENTIAL GTH-BLYP-q6 - &BS - &ALPHA - NEL +2 - L 1 - N 2 - &END - ! BETA FUNCTION SHOULD BE THE SAME TO AVOID WARNINGS - &BETA - NEL +2 - L 1 - N 2 - &END - &END - &END KIND - &CELL - ABC 3.00000000 3.00000000 5.00000000 + ABC 3.00000000 3.00000000 5.00000000 MULTIPLE_UNIT_CELL 1 1 1 &END CELL - - &TOPOLOGY - &GENERATE # fragments contain single atoms - BONDLENGTH_MAX 1.0 - BONDPARM COVALENT - BONDPARM_FACTOR 0.3 - &END GENERATE - MULTIPLE_UNIT_CELL 1 1 1 - &END - &COORD O 1.5285821781 1.7062403635 3.9140529453 H 1.6296675630 1.2721242389 4.7873221686 @@ -123,7 +65,47 @@ H 1.5853337875 1.1818653541 2.0640644445 H 0.6898667621 0.8787694446 0.8082114051 &END COORD - + &KIND H + BASIS_SET SZV-GTH ! TZV2P-GTH + POTENTIAL GTH-BLYP-q1 + &BS + &ALPHA + L 0 + N 1 + NEL -1 + &END ALPHA + ! BETA FUNCTION SHOULD BE THE SAME TO AVOID WARNINGS + &BETA + L 0 + N 1 + NEL -1 + &END BETA + &END BS + &END KIND + &KIND O + BASIS_SET SZV-GTH ! TZV2P-GTH + POTENTIAL GTH-BLYP-q6 + &BS + &ALPHA + L 1 + N 2 + NEL +2 + &END ALPHA + ! BETA FUNCTION SHOULD BE THE SAME TO AVOID WARNINGS + &BETA + L 1 + N 2 + NEL +2 + &END BETA + &END BS + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &GENERATE # fragments contain single atoms + BONDLENGTH_MAX 1.0 + BONDPARM COVALENT + BONDPARM_FACTOR 0.3 + &END GENERATE + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-as-1/ch2_gapw_2-3.inp b/tests/QS/regtest-as-1/ch2_gapw_2-3.inp index dec71d907b..71518eb6b7 100644 --- a/tests/QS/regtest-as-1/ch2_gapw_2-3.inp +++ b/tests/QS/regtest-as-1/ch2_gapw_2-3.inp @@ -1,39 +1,14 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ch2_gapw + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - &QS - METHOD GAPW - &END QS - UKS TRUE MULTIPLICITY 3 - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF 1.0 - &END HF - &END XC - &POISSON - POISSON_SOLVER ANALYTIC - PERIODIC NONE - &END POISSON - &MGRID - CUTOFF 500 - &END MGRID - &SCF - ADDED_MOS 17 - MAX_SCF 20 - &PRINT - &RESTART OFF - &END RESTART - &END PRINT - &END SCF - &PRINT - &AO_MATRICES - CORE_HAMILTONIAN TRUE - KINETIC_ENERGY TRUE - POTENTIAL_ENERGY TRUE - &END AO_MATRICES - &END PRINT + UKS TRUE &ACTIVE_SPACE ACTIVE_ELECTRONS 2 ACTIVE_ORBITALS 3 @@ -49,6 +24,37 @@ FILENAME __STD_OUT__ &END FCIDUMP &END ACTIVE_SPACE + &MGRID + CUTOFF 500 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &END POISSON + &PRINT + &AO_MATRICES + CORE_HAMILTONIAN TRUE + KINETIC_ENERGY TRUE + POTENTIAL_ENERGY TRUE + &END AO_MATRICES + &END PRINT + &QS + METHOD GAPW + &END QS + &SCF + ADDED_MOS 17 + MAX_SCF 20 + &PRINT + &RESTART OFF + &END RESTART + &END PRINT + &END SCF + &XC + &HF 1.0 + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS &CELL @@ -70,8 +76,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - RUN_TYPE ENERGY - PRINT_LEVEL LOW - PROJECT ch2_gapw -&END GLOBAL diff --git a/tests/QS/regtest-as-1/ch2_gapw_pp_2-3.inp b/tests/QS/regtest-as-1/ch2_gapw_pp_2-3.inp index 0f5b854b11..37b8447285 100644 --- a/tests/QS/regtest-as-1/ch2_gapw_pp_2-3.inp +++ b/tests/QS/regtest-as-1/ch2_gapw_pp_2-3.inp @@ -1,39 +1,14 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ch2_gapw_pp + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - &QS - METHOD GAPW - &END QS - UKS TRUE MULTIPLICITY 3 - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF 1.0 - &END HF - &END XC - &POISSON - POISSON_SOLVER ANALYTIC - PERIODIC NONE - &END POISSON - &MGRID - CUTOFF 500 - &END MGRID - &SCF - ADDED_MOS 17 - MAX_SCF 20 - &PRINT - &RESTART OFF - &END RESTART - &END PRINT - &END SCF - &PRINT - &AO_MATRICES - CORE_HAMILTONIAN TRUE - KINETIC_ENERGY TRUE - POTENTIAL_ENERGY TRUE - &END AO_MATRICES - &END PRINT + UKS TRUE &ACTIVE_SPACE ACTIVE_ELECTRONS 2 ACTIVE_ORBITALS 3 @@ -49,6 +24,37 @@ FILENAME __STD_OUT__ &END FCIDUMP &END ACTIVE_SPACE + &MGRID + CUTOFF 500 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &END POISSON + &PRINT + &AO_MATRICES + CORE_HAMILTONIAN TRUE + KINETIC_ENERGY TRUE + POTENTIAL_ENERGY TRUE + &END AO_MATRICES + &END PRINT + &QS + METHOD GAPW + &END QS + &SCF + ADDED_MOS 17 + MAX_SCF 20 + &PRINT + &RESTART OFF + &END RESTART + &END PRINT + &END SCF + &XC + &HF 1.0 + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS &CELL @@ -70,8 +76,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - RUN_TYPE ENERGY - PRINT_LEVEL LOW - PROJECT ch2_gapw_pp -&END GLOBAL diff --git a/tests/QS/regtest-as-1/ch2_gpw_pp_2-3.inp b/tests/QS/regtest-as-1/ch2_gpw_pp_2-3.inp index c7b9099942..d712d17137 100644 --- a/tests/QS/regtest-as-1/ch2_gpw_pp_2-3.inp +++ b/tests/QS/regtest-as-1/ch2_gpw_pp_2-3.inp @@ -1,39 +1,14 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ch2_gpw_pp + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - &QS - METHOD GPW - &END QS - UKS TRUE MULTIPLICITY 3 - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF 1.0 - &END HF - &END XC - &POISSON - POISSON_SOLVER ANALYTIC - PERIODIC NONE - &END POISSON - &MGRID - CUTOFF 500 - &END MGRID - &SCF - ADDED_MOS 17 - MAX_SCF 20 - &PRINT - &RESTART OFF - &END RESTART - &END PRINT - &END SCF - &PRINT - &AO_MATRICES - CORE_HAMILTONIAN TRUE - KINETIC_ENERGY TRUE - POTENTIAL_ENERGY TRUE - &END AO_MATRICES - &END PRINT + UKS TRUE &ACTIVE_SPACE ACTIVE_ELECTRONS 2 ACTIVE_ORBITALS 3 @@ -49,6 +24,37 @@ FILENAME __STD_OUT__ &END FCIDUMP &END ACTIVE_SPACE + &MGRID + CUTOFF 500 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &END POISSON + &PRINT + &AO_MATRICES + CORE_HAMILTONIAN TRUE + KINETIC_ENERGY TRUE + POTENTIAL_ENERGY TRUE + &END AO_MATRICES + &END PRINT + &QS + METHOD GPW + &END QS + &SCF + ADDED_MOS 17 + MAX_SCF 20 + &PRINT + &RESTART OFF + &END RESTART + &END PRINT + &END SCF + &XC + &HF 1.0 + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS &CELL @@ -70,8 +76,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - RUN_TYPE ENERGY - PRINT_LEVEL LOW - PROJECT ch2_gpw_pp -&END GLOBAL diff --git a/tests/QS/regtest-as-1/h2_gapw_2-2.inp b/tests/QS/regtest-as-1/h2_gapw_2-2.inp index ff5eab102b..a95aeff96d 100644 --- a/tests/QS/regtest-as-1/h2_gapw_2-2.inp +++ b/tests/QS/regtest-as-1/h2_gapw_2-2.inp @@ -1,37 +1,12 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2_gapw + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - &QS - METHOD GAPW - &END QS - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF 1.0 - &END HF - &END XC - &POISSON - POISSON_SOLVER ANALYTIC - PERIODIC NONE - &END POISSON - &MGRID - CUTOFF 500 - &END MGRID - &SCF - ADDED_MOS 3 - MAX_SCF 10 - &PRINT - &RESTART OFF - &END RESTART - &END PRINT - &END SCF - &PRINT - &AO_MATRICES - CORE_HAMILTONIAN TRUE - KINETIC_ENERGY TRUE - POTENTIAL_ENERGY TRUE - &END AO_MATRICES - &END PRINT &ACTIVE_SPACE ACTIVE_ELECTRONS 2 ACTIVE_ORBITALS 2 @@ -47,6 +22,37 @@ FILENAME __STD_OUT__ &END FCIDUMP &END ACTIVE_SPACE + &MGRID + CUTOFF 500 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &END POISSON + &PRINT + &AO_MATRICES + CORE_HAMILTONIAN TRUE + KINETIC_ENERGY TRUE + POTENTIAL_ENERGY TRUE + &END AO_MATRICES + &END PRINT + &QS + METHOD GAPW + &END QS + &SCF + ADDED_MOS 3 + MAX_SCF 10 + &PRINT + &RESTART OFF + &END RESTART + &END PRINT + &END SCF + &XC + &HF 1.0 + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS &CELL @@ -63,8 +69,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - RUN_TYPE ENERGY - PRINT_LEVEL LOW - PROJECT h2_gapw -&END GLOBAL diff --git a/tests/QS/regtest-as-1/h2_gapw_2-3.inp b/tests/QS/regtest-as-1/h2_gapw_2-3.inp index 03436d723a..8ce20f88aa 100644 --- a/tests/QS/regtest-as-1/h2_gapw_2-3.inp +++ b/tests/QS/regtest-as-1/h2_gapw_2-3.inp @@ -1,37 +1,12 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2_gapw + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - &QS - METHOD GAPW - &END QS - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF 1.0 - &END HF - &END XC - &POISSON - POISSON_SOLVER ANALYTIC - PERIODIC NONE - &END POISSON - &MGRID - CUTOFF 500 - &END MGRID - &SCF - ADDED_MOS 3 - MAX_SCF 10 - &PRINT - &RESTART OFF - &END RESTART - &END PRINT - &END SCF - &PRINT - &AO_MATRICES - CORE_HAMILTONIAN TRUE - KINETIC_ENERGY TRUE - POTENTIAL_ENERGY TRUE - &END AO_MATRICES - &END PRINT &ACTIVE_SPACE ACTIVE_ELECTRONS 2 ACTIVE_ORBITALS 3 @@ -47,6 +22,37 @@ FILENAME __STD_OUT__ &END FCIDUMP &END ACTIVE_SPACE + &MGRID + CUTOFF 500 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &END POISSON + &PRINT + &AO_MATRICES + CORE_HAMILTONIAN TRUE + KINETIC_ENERGY TRUE + POTENTIAL_ENERGY TRUE + &END AO_MATRICES + &END PRINT + &QS + METHOD GAPW + &END QS + &SCF + ADDED_MOS 3 + MAX_SCF 10 + &PRINT + &RESTART OFF + &END RESTART + &END PRINT + &END SCF + &XC + &HF 1.0 + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS &CELL @@ -63,8 +69,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - RUN_TYPE ENERGY - PRINT_LEVEL LOW - PROJECT h2_gapw -&END GLOBAL diff --git a/tests/QS/regtest-as-1/h2_gapw_2-4.inp b/tests/QS/regtest-as-1/h2_gapw_2-4.inp index a78978d600..2a9ebc9617 100644 --- a/tests/QS/regtest-as-1/h2_gapw_2-4.inp +++ b/tests/QS/regtest-as-1/h2_gapw_2-4.inp @@ -1,37 +1,12 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2_gapw + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - &QS - METHOD GAPW - &END QS - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF 1.0 - &END HF - &END XC - &POISSON - POISSON_SOLVER ANALYTIC - PERIODIC NONE - &END POISSON - &MGRID - CUTOFF 500 - &END MGRID - &SCF - ADDED_MOS 3 - MAX_SCF 10 - &PRINT - &RESTART OFF - &END RESTART - &END PRINT - &END SCF - &PRINT - &AO_MATRICES - CORE_HAMILTONIAN TRUE - KINETIC_ENERGY TRUE - POTENTIAL_ENERGY TRUE - &END AO_MATRICES - &END PRINT &ACTIVE_SPACE ACTIVE_ELECTRONS 2 ACTIVE_ORBITALS 4 @@ -47,6 +22,37 @@ FILENAME __STD_OUT__ &END FCIDUMP &END ACTIVE_SPACE + &MGRID + CUTOFF 500 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &END POISSON + &PRINT + &AO_MATRICES + CORE_HAMILTONIAN TRUE + KINETIC_ENERGY TRUE + POTENTIAL_ENERGY TRUE + &END AO_MATRICES + &END PRINT + &QS + METHOD GAPW + &END QS + &SCF + ADDED_MOS 3 + MAX_SCF 10 + &PRINT + &RESTART OFF + &END RESTART + &END PRINT + &END SCF + &XC + &HF 1.0 + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS &CELL @@ -63,8 +69,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - RUN_TYPE ENERGY - PRINT_LEVEL LOW - PROJECT h2_gapw -&END GLOBAL diff --git a/tests/QS/regtest-as-1/h2_gapw_pp_2-2.inp b/tests/QS/regtest-as-1/h2_gapw_pp_2-2.inp index 5b356d7889..1390ee506c 100644 --- a/tests/QS/regtest-as-1/h2_gapw_pp_2-2.inp +++ b/tests/QS/regtest-as-1/h2_gapw_pp_2-2.inp @@ -1,37 +1,12 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2_gapw_pp + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - &QS - METHOD GAPW - &END QS - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF 1.0 - &END HF - &END XC - &POISSON - POISSON_SOLVER ANALYTIC - PERIODIC NONE - &END POISSON - &MGRID - CUTOFF 500 - &END MGRID - &SCF - ADDED_MOS 3 - MAX_SCF 10 - &PRINT - &RESTART OFF - &END RESTART - &END PRINT - &END SCF - &PRINT - &AO_MATRICES - CORE_HAMILTONIAN TRUE - KINETIC_ENERGY TRUE - POTENTIAL_ENERGY TRUE - &END AO_MATRICES - &END PRINT &ACTIVE_SPACE ACTIVE_ELECTRONS 2 ACTIVE_ORBITALS 2 @@ -47,6 +22,37 @@ FILENAME __STD_OUT__ &END FCIDUMP &END ACTIVE_SPACE + &MGRID + CUTOFF 500 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &END POISSON + &PRINT + &AO_MATRICES + CORE_HAMILTONIAN TRUE + KINETIC_ENERGY TRUE + POTENTIAL_ENERGY TRUE + &END AO_MATRICES + &END PRINT + &QS + METHOD GAPW + &END QS + &SCF + ADDED_MOS 3 + MAX_SCF 10 + &PRINT + &RESTART OFF + &END RESTART + &END PRINT + &END SCF + &XC + &HF 1.0 + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS &CELL @@ -63,8 +69,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - RUN_TYPE ENERGY - PRINT_LEVEL LOW - PROJECT h2_gapw_pp -&END GLOBAL diff --git a/tests/QS/regtest-as-1/h2_gapw_pp_2-3.inp b/tests/QS/regtest-as-1/h2_gapw_pp_2-3.inp index 5481730335..80c92b344c 100644 --- a/tests/QS/regtest-as-1/h2_gapw_pp_2-3.inp +++ b/tests/QS/regtest-as-1/h2_gapw_pp_2-3.inp @@ -1,37 +1,12 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2_gapw_pp + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - &QS - METHOD GAPW - &END QS - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF 1.0 - &END HF - &END XC - &POISSON - POISSON_SOLVER ANALYTIC - PERIODIC NONE - &END POISSON - &MGRID - CUTOFF 500 - &END MGRID - &SCF - ADDED_MOS 3 - MAX_SCF 10 - &PRINT - &RESTART OFF - &END RESTART - &END PRINT - &END SCF - &PRINT - &AO_MATRICES - CORE_HAMILTONIAN TRUE - KINETIC_ENERGY TRUE - POTENTIAL_ENERGY TRUE - &END AO_MATRICES - &END PRINT &ACTIVE_SPACE ACTIVE_ELECTRONS 2 ACTIVE_ORBITALS 3 @@ -47,6 +22,37 @@ FILENAME __STD_OUT__ &END FCIDUMP &END ACTIVE_SPACE + &MGRID + CUTOFF 500 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &END POISSON + &PRINT + &AO_MATRICES + CORE_HAMILTONIAN TRUE + KINETIC_ENERGY TRUE + POTENTIAL_ENERGY TRUE + &END AO_MATRICES + &END PRINT + &QS + METHOD GAPW + &END QS + &SCF + ADDED_MOS 3 + MAX_SCF 10 + &PRINT + &RESTART OFF + &END RESTART + &END PRINT + &END SCF + &XC + &HF 1.0 + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS &CELL @@ -63,8 +69,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - RUN_TYPE ENERGY - PRINT_LEVEL LOW - PROJECT h2_gapw_pp -&END GLOBAL diff --git a/tests/QS/regtest-as-1/h2_gapw_pp_2-4.inp b/tests/QS/regtest-as-1/h2_gapw_pp_2-4.inp index 35180f0a76..756213b946 100644 --- a/tests/QS/regtest-as-1/h2_gapw_pp_2-4.inp +++ b/tests/QS/regtest-as-1/h2_gapw_pp_2-4.inp @@ -1,37 +1,12 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2_gapw_pp + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - &QS - METHOD GAPW - &END QS - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF 1.0 - &END HF - &END XC - &POISSON - POISSON_SOLVER ANALYTIC - PERIODIC NONE - &END POISSON - &MGRID - CUTOFF 500 - &END MGRID - &SCF - ADDED_MOS 3 - MAX_SCF 10 - &PRINT - &RESTART OFF - &END RESTART - &END PRINT - &END SCF - &PRINT - &AO_MATRICES - CORE_HAMILTONIAN TRUE - KINETIC_ENERGY TRUE - POTENTIAL_ENERGY TRUE - &END AO_MATRICES - &END PRINT &ACTIVE_SPACE ACTIVE_ELECTRONS 2 ACTIVE_ORBITALS 4 @@ -47,6 +22,37 @@ FILENAME __STD_OUT__ &END FCIDUMP &END ACTIVE_SPACE + &MGRID + CUTOFF 500 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &END POISSON + &PRINT + &AO_MATRICES + CORE_HAMILTONIAN TRUE + KINETIC_ENERGY TRUE + POTENTIAL_ENERGY TRUE + &END AO_MATRICES + &END PRINT + &QS + METHOD GAPW + &END QS + &SCF + ADDED_MOS 3 + MAX_SCF 10 + &PRINT + &RESTART OFF + &END RESTART + &END PRINT + &END SCF + &XC + &HF 1.0 + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS &CELL @@ -63,8 +69,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - RUN_TYPE ENERGY - PRINT_LEVEL LOW - PROJECT h2_gapw_pp -&END GLOBAL diff --git a/tests/QS/regtest-as-1/h2_gpw_pp_2-2.inp b/tests/QS/regtest-as-1/h2_gpw_pp_2-2.inp index b899b1e01c..105bf2bbc4 100644 --- a/tests/QS/regtest-as-1/h2_gpw_pp_2-2.inp +++ b/tests/QS/regtest-as-1/h2_gpw_pp_2-2.inp @@ -1,37 +1,12 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2_gpw_pp + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - &QS - METHOD GPW - &END QS - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF 1.0 - &END HF - &END XC - &POISSON - POISSON_SOLVER ANALYTIC - PERIODIC NONE - &END POISSON - &MGRID - CUTOFF 500 - &END MGRID - &SCF - ADDED_MOS 3 - MAX_SCF 10 - &PRINT - &RESTART OFF - &END RESTART - &END PRINT - &END SCF - &PRINT - &AO_MATRICES - CORE_HAMILTONIAN TRUE - KINETIC_ENERGY TRUE - POTENTIAL_ENERGY TRUE - &END AO_MATRICES - &END PRINT &ACTIVE_SPACE ACTIVE_ELECTRONS 2 ACTIVE_ORBITALS 2 @@ -47,6 +22,37 @@ FILENAME __STD_OUT__ &END FCIDUMP &END ACTIVE_SPACE + &MGRID + CUTOFF 500 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &END POISSON + &PRINT + &AO_MATRICES + CORE_HAMILTONIAN TRUE + KINETIC_ENERGY TRUE + POTENTIAL_ENERGY TRUE + &END AO_MATRICES + &END PRINT + &QS + METHOD GPW + &END QS + &SCF + ADDED_MOS 3 + MAX_SCF 10 + &PRINT + &RESTART OFF + &END RESTART + &END PRINT + &END SCF + &XC + &HF 1.0 + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS &CELL @@ -63,8 +69,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - RUN_TYPE ENERGY - PRINT_LEVEL LOW - PROJECT h2_gpw_pp -&END GLOBAL diff --git a/tests/QS/regtest-as-1/h2_gpw_pp_2-3.inp b/tests/QS/regtest-as-1/h2_gpw_pp_2-3.inp index 7637b951d5..555fa4d46f 100644 --- a/tests/QS/regtest-as-1/h2_gpw_pp_2-3.inp +++ b/tests/QS/regtest-as-1/h2_gpw_pp_2-3.inp @@ -1,37 +1,12 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2_gpw_pp + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - &QS - METHOD GPW - &END QS - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF 1.0 - &END HF - &END XC - &POISSON - POISSON_SOLVER ANALYTIC - PERIODIC NONE - &END POISSON - &MGRID - CUTOFF 500 - &END MGRID - &SCF - ADDED_MOS 3 - MAX_SCF 10 - &PRINT - &RESTART OFF - &END RESTART - &END PRINT - &END SCF - &PRINT - &AO_MATRICES - CORE_HAMILTONIAN TRUE - KINETIC_ENERGY TRUE - POTENTIAL_ENERGY TRUE - &END AO_MATRICES - &END PRINT &ACTIVE_SPACE ACTIVE_ELECTRONS 2 ACTIVE_ORBITALS 3 @@ -47,6 +22,37 @@ FILENAME __STD_OUT__ &END FCIDUMP &END ACTIVE_SPACE + &MGRID + CUTOFF 500 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &END POISSON + &PRINT + &AO_MATRICES + CORE_HAMILTONIAN TRUE + KINETIC_ENERGY TRUE + POTENTIAL_ENERGY TRUE + &END AO_MATRICES + &END PRINT + &QS + METHOD GPW + &END QS + &SCF + ADDED_MOS 3 + MAX_SCF 10 + &PRINT + &RESTART OFF + &END RESTART + &END PRINT + &END SCF + &XC + &HF 1.0 + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS &CELL @@ -63,8 +69,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - RUN_TYPE ENERGY - PRINT_LEVEL LOW - PROJECT h2_gpw_pp -&END GLOBAL diff --git a/tests/QS/regtest-as-1/h2_gpw_pp_2-4.inp b/tests/QS/regtest-as-1/h2_gpw_pp_2-4.inp index f33b1e348e..1a42fa5c1b 100644 --- a/tests/QS/regtest-as-1/h2_gpw_pp_2-4.inp +++ b/tests/QS/regtest-as-1/h2_gpw_pp_2-4.inp @@ -1,37 +1,12 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2_gpw_pp + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - &QS - METHOD GPW - &END QS - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF 1.0 - &END HF - &END XC - &POISSON - POISSON_SOLVER ANALYTIC - PERIODIC NONE - &END POISSON - &MGRID - CUTOFF 500 - &END MGRID - &SCF - ADDED_MOS 3 - MAX_SCF 10 - &PRINT - &RESTART OFF - &END RESTART - &END PRINT - &END SCF - &PRINT - &AO_MATRICES - CORE_HAMILTONIAN TRUE - KINETIC_ENERGY TRUE - POTENTIAL_ENERGY TRUE - &END AO_MATRICES - &END PRINT &ACTIVE_SPACE ACTIVE_ELECTRONS 2 ACTIVE_ORBITALS 4 @@ -47,6 +22,37 @@ FILENAME __STD_OUT__ &END FCIDUMP &END ACTIVE_SPACE + &MGRID + CUTOFF 500 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &END POISSON + &PRINT + &AO_MATRICES + CORE_HAMILTONIAN TRUE + KINETIC_ENERGY TRUE + POTENTIAL_ENERGY TRUE + &END AO_MATRICES + &END PRINT + &QS + METHOD GPW + &END QS + &SCF + ADDED_MOS 3 + MAX_SCF 10 + &PRINT + &RESTART OFF + &END RESTART + &END PRINT + &END SCF + &XC + &HF 1.0 + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS &CELL @@ -63,8 +69,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - RUN_TYPE ENERGY - PRINT_LEVEL LOW - PROJECT h2_gpw_pp -&END GLOBAL diff --git a/tests/QS/regtest-as-1/h2o_gapw_2-2.inp b/tests/QS/regtest-as-1/h2o_gapw_2-2.inp index 51cd17839c..2d69023a0c 100644 --- a/tests/QS/regtest-as-1/h2o_gapw_2-2.inp +++ b/tests/QS/regtest-as-1/h2o_gapw_2-2.inp @@ -1,37 +1,12 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2_gapw + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - &QS - METHOD GAPW - &END QS - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF 1.0 - &END HF - &END XC - &POISSON - POISSON_SOLVER ANALYTIC - PERIODIC NONE - &END POISSON - &MGRID - CUTOFF 500 - &END MGRID - &SCF - ADDED_MOS 17 - MAX_SCF 20 - &PRINT - &RESTART OFF - &END RESTART - &END PRINT - &END SCF - &PRINT - &AO_MATRICES - CORE_HAMILTONIAN TRUE - KINETIC_ENERGY TRUE - POTENTIAL_ENERGY TRUE - &END AO_MATRICES - &END PRINT &ACTIVE_SPACE ACTIVE_ELECTRONS 2 ACTIVE_ORBITALS 2 @@ -47,6 +22,37 @@ FILENAME __STD_OUT__ &END FCIDUMP &END ACTIVE_SPACE + &MGRID + CUTOFF 500 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &END POISSON + &PRINT + &AO_MATRICES + CORE_HAMILTONIAN TRUE + KINETIC_ENERGY TRUE + POTENTIAL_ENERGY TRUE + &END AO_MATRICES + &END PRINT + &QS + METHOD GAPW + &END QS + &SCF + ADDED_MOS 17 + MAX_SCF 20 + &PRINT + &RESTART OFF + &END RESTART + &END PRINT + &END SCF + &XC + &HF 1.0 + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS &CELL @@ -68,8 +74,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - RUN_TYPE ENERGY - PRINT_LEVEL LOW - PROJECT h2_gapw -&END GLOBAL diff --git a/tests/QS/regtest-as-2/h2_gpw_ht.inp b/tests/QS/regtest-as-2/h2_gpw_ht.inp index 244a50a8f3..966fac919d 100644 --- a/tests/QS/regtest-as-2/h2_gpw_ht.inp +++ b/tests/QS/regtest-as-2/h2_gpw_ht.inp @@ -1,37 +1,12 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2_gpw_ht + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - &QS - METHOD GPW - &END QS - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF 1.0 - &END HF - &END XC - &POISSON - POISSON_SOLVER ANALYTIC - PERIODIC NONE - &END POISSON - &MGRID - CUTOFF 500 - &END MGRID - &SCF - ADDED_MOS 3 - MAX_SCF 10 - &PRINT - &RESTART OFF - &END RESTART - &END PRINT - &END SCF - &PRINT - &AO_MATRICES - CORE_HAMILTONIAN TRUE - KINETIC_ENERGY TRUE - POTENTIAL_ENERGY TRUE - &END AO_MATRICES - &END PRINT &ACTIVE_SPACE ACTIVE_ELECTRONS 2 ACTIVE_ORBITALS 2 @@ -47,6 +22,37 @@ FILENAME __STD_OUT__ &END FCIDUMP &END ACTIVE_SPACE + &MGRID + CUTOFF 500 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &END POISSON + &PRINT + &AO_MATRICES + CORE_HAMILTONIAN TRUE + KINETIC_ENERGY TRUE + POTENTIAL_ENERGY TRUE + &END AO_MATRICES + &END PRINT + &QS + METHOD GPW + &END QS + &SCF + ADDED_MOS 3 + MAX_SCF 10 + &PRINT + &RESTART OFF + &END RESTART + &END PRINT + &END SCF + &XC + &HF 1.0 + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS &CELL @@ -63,8 +69,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - RUN_TYPE ENERGY - PRINT_LEVEL LOW - PROJECT h2_gpw_ht -&END GLOBAL diff --git a/tests/QS/regtest-as-2/h2_gpw_ht_group.inp b/tests/QS/regtest-as-2/h2_gpw_ht_group.inp index 63e376bcf8..de3fe235cf 100644 --- a/tests/QS/regtest-as-2/h2_gpw_ht_group.inp +++ b/tests/QS/regtest-as-2/h2_gpw_ht_group.inp @@ -1,37 +1,12 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2_gpw_ht_group + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - &QS - METHOD GPW - &END QS - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF 1.0 - &END HF - &END XC - &POISSON - POISSON_SOLVER ANALYTIC - PERIODIC NONE - &END POISSON - &MGRID - CUTOFF 500 - &END MGRID - &SCF - ADDED_MOS 3 - MAX_SCF 10 - &PRINT - &RESTART OFF - &END RESTART - &END PRINT - &END SCF - &PRINT - &AO_MATRICES - CORE_HAMILTONIAN TRUE - KINETIC_ENERGY TRUE - POTENTIAL_ENERGY TRUE - &END AO_MATRICES - &END PRINT &ACTIVE_SPACE ACTIVE_ELECTRONS 2 ACTIVE_ORBITALS 2 @@ -48,6 +23,37 @@ FILENAME __STD_OUT__ &END FCIDUMP &END ACTIVE_SPACE + &MGRID + CUTOFF 500 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &END POISSON + &PRINT + &AO_MATRICES + CORE_HAMILTONIAN TRUE + KINETIC_ENERGY TRUE + POTENTIAL_ENERGY TRUE + &END AO_MATRICES + &END PRINT + &QS + METHOD GPW + &END QS + &SCF + ADDED_MOS 3 + MAX_SCF 10 + &PRINT + &RESTART OFF + &END RESTART + &END PRINT + &END SCF + &XC + &HF 1.0 + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS &CELL @@ -64,8 +70,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - RUN_TYPE ENERGY - PRINT_LEVEL LOW - PROJECT h2_gpw_ht_group -&END GLOBAL diff --git a/tests/QS/regtest-as-2/h2_gpw_ht_nostore.inp b/tests/QS/regtest-as-2/h2_gpw_ht_nostore.inp index d1d7db0156..c3cde8d35d 100644 --- a/tests/QS/regtest-as-2/h2_gpw_ht_nostore.inp +++ b/tests/QS/regtest-as-2/h2_gpw_ht_nostore.inp @@ -1,37 +1,12 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2_gpw_ht_nostore + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - &QS - METHOD GPW - &END QS - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF 1.0 - &END HF - &END XC - &POISSON - POISSON_SOLVER ANALYTIC - PERIODIC NONE - &END POISSON - &MGRID - CUTOFF 500 - &END MGRID - &SCF - ADDED_MOS 3 - MAX_SCF 10 - &PRINT - &RESTART OFF - &END RESTART - &END PRINT - &END SCF - &PRINT - &AO_MATRICES - CORE_HAMILTONIAN TRUE - KINETIC_ENERGY TRUE - POTENTIAL_ENERGY TRUE - &END AO_MATRICES - &END PRINT &ACTIVE_SPACE ACTIVE_ELECTRONS 2 ACTIVE_ORBITALS 2 @@ -48,6 +23,37 @@ FILENAME __STD_OUT__ &END FCIDUMP &END ACTIVE_SPACE + &MGRID + CUTOFF 500 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &END POISSON + &PRINT + &AO_MATRICES + CORE_HAMILTONIAN TRUE + KINETIC_ENERGY TRUE + POTENTIAL_ENERGY TRUE + &END AO_MATRICES + &END PRINT + &QS + METHOD GPW + &END QS + &SCF + ADDED_MOS 3 + MAX_SCF 10 + &PRINT + &RESTART OFF + &END RESTART + &END PRINT + &END SCF + &XC + &HF 1.0 + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS &CELL @@ -64,8 +70,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - RUN_TYPE ENERGY - PRINT_LEVEL LOW - PROJECT h2_gpw_ht_nostore -&END GLOBAL diff --git a/tests/QS/regtest-as-2/h2_gpw_ht_nostore_group.inp b/tests/QS/regtest-as-2/h2_gpw_ht_nostore_group.inp index 151106955d..e3d45a9755 100644 --- a/tests/QS/regtest-as-2/h2_gpw_ht_nostore_group.inp +++ b/tests/QS/regtest-as-2/h2_gpw_ht_nostore_group.inp @@ -1,37 +1,12 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2_gpw_ht_nostore_group + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - &QS - METHOD GPW - &END QS - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF 1.0 - &END HF - &END XC - &POISSON - POISSON_SOLVER ANALYTIC - PERIODIC NONE - &END POISSON - &MGRID - CUTOFF 500 - &END MGRID - &SCF - ADDED_MOS 3 - MAX_SCF 10 - &PRINT - &RESTART OFF - &END RESTART - &END PRINT - &END SCF - &PRINT - &AO_MATRICES - CORE_HAMILTONIAN TRUE - KINETIC_ENERGY TRUE - POTENTIAL_ENERGY TRUE - &END AO_MATRICES - &END PRINT &ACTIVE_SPACE ACTIVE_ELECTRONS 2 ACTIVE_ORBITALS 2 @@ -49,6 +24,37 @@ FILENAME __STD_OUT__ &END FCIDUMP &END ACTIVE_SPACE + &MGRID + CUTOFF 500 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &END POISSON + &PRINT + &AO_MATRICES + CORE_HAMILTONIAN TRUE + KINETIC_ENERGY TRUE + POTENTIAL_ENERGY TRUE + &END AO_MATRICES + &END PRINT + &QS + METHOD GPW + &END QS + &SCF + ADDED_MOS 3 + MAX_SCF 10 + &PRINT + &RESTART OFF + &END RESTART + &END PRINT + &END SCF + &XC + &HF 1.0 + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS &CELL @@ -65,8 +71,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - RUN_TYPE ENERGY - PRINT_LEVEL LOW - PROJECT h2_gpw_ht_nostore_group -&END GLOBAL diff --git a/tests/QS/regtest-as-2/h2_gpw_nostore.inp b/tests/QS/regtest-as-2/h2_gpw_nostore.inp index 6c4257ec2b..13e3e44534 100644 --- a/tests/QS/regtest-as-2/h2_gpw_nostore.inp +++ b/tests/QS/regtest-as-2/h2_gpw_nostore.inp @@ -1,37 +1,12 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2_gpw_nostore + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - &QS - METHOD GPW - &END QS - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF 1.0 - &END HF - &END XC - &POISSON - POISSON_SOLVER ANALYTIC - PERIODIC NONE - &END POISSON - &MGRID - CUTOFF 500 - &END MGRID - &SCF - ADDED_MOS 3 - MAX_SCF 10 - &PRINT - &RESTART OFF - &END RESTART - &END PRINT - &END SCF - &PRINT - &AO_MATRICES - CORE_HAMILTONIAN TRUE - KINETIC_ENERGY TRUE - POTENTIAL_ENERGY TRUE - &END AO_MATRICES - &END PRINT &ACTIVE_SPACE ACTIVE_ELECTRONS 2 ACTIVE_ORBITALS 2 @@ -48,6 +23,37 @@ FILENAME __STD_OUT__ &END FCIDUMP &END ACTIVE_SPACE + &MGRID + CUTOFF 500 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &END POISSON + &PRINT + &AO_MATRICES + CORE_HAMILTONIAN TRUE + KINETIC_ENERGY TRUE + POTENTIAL_ENERGY TRUE + &END AO_MATRICES + &END PRINT + &QS + METHOD GPW + &END QS + &SCF + ADDED_MOS 3 + MAX_SCF 10 + &PRINT + &RESTART OFF + &END RESTART + &END PRINT + &END SCF + &XC + &HF 1.0 + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS &CELL @@ -64,8 +70,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - RUN_TYPE ENERGY - PRINT_LEVEL LOW - PROJECT h2_gpw_nostore -&END GLOBAL diff --git a/tests/QS/regtest-as-2/h2_gpw_nostore_group.inp b/tests/QS/regtest-as-2/h2_gpw_nostore_group.inp index 774b459826..bf34c47997 100644 --- a/tests/QS/regtest-as-2/h2_gpw_nostore_group.inp +++ b/tests/QS/regtest-as-2/h2_gpw_nostore_group.inp @@ -1,37 +1,12 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2_gpw_nostore_group + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - &QS - METHOD GPW - &END QS - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF 1.0 - &END HF - &END XC - &POISSON - POISSON_SOLVER ANALYTIC - PERIODIC NONE - &END POISSON - &MGRID - CUTOFF 500 - &END MGRID - &SCF - ADDED_MOS 3 - MAX_SCF 10 - &PRINT - &RESTART OFF - &END RESTART - &END PRINT - &END SCF - &PRINT - &AO_MATRICES - CORE_HAMILTONIAN TRUE - KINETIC_ENERGY TRUE - POTENTIAL_ENERGY TRUE - &END AO_MATRICES - &END PRINT &ACTIVE_SPACE ACTIVE_ELECTRONS 2 ACTIVE_ORBITALS 2 @@ -49,6 +24,37 @@ FILENAME __STD_OUT__ &END FCIDUMP &END ACTIVE_SPACE + &MGRID + CUTOFF 500 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &END POISSON + &PRINT + &AO_MATRICES + CORE_HAMILTONIAN TRUE + KINETIC_ENERGY TRUE + POTENTIAL_ENERGY TRUE + &END AO_MATRICES + &END PRINT + &QS + METHOD GPW + &END QS + &SCF + ADDED_MOS 3 + MAX_SCF 10 + &PRINT + &RESTART OFF + &END RESTART + &END PRINT + &END SCF + &XC + &HF 1.0 + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS &CELL @@ -65,8 +71,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - RUN_TYPE ENERGY - PRINT_LEVEL LOW - PROJECT h2_gpw_nostore_group -&END GLOBAL diff --git a/tests/QS/regtest-as-3/h2_gpw_ht_group2.inp b/tests/QS/regtest-as-3/h2_gpw_ht_group2.inp index 3d2434a41e..13037e1774 100644 --- a/tests/QS/regtest-as-3/h2_gpw_ht_group2.inp +++ b/tests/QS/regtest-as-3/h2_gpw_ht_group2.inp @@ -1,37 +1,12 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2_gpw_ht_group2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - &QS - METHOD GPW - &END QS - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF 1.0 - &END HF - &END XC - &POISSON - POISSON_SOLVER ANALYTIC - PERIODIC NONE - &END POISSON - &MGRID - CUTOFF 500 - &END MGRID - &SCF - ADDED_MOS 3 - MAX_SCF 10 - &PRINT - &RESTART OFF - &END RESTART - &END PRINT - &END SCF - &PRINT - &AO_MATRICES - CORE_HAMILTONIAN TRUE - KINETIC_ENERGY TRUE - POTENTIAL_ENERGY TRUE - &END AO_MATRICES - &END PRINT &ACTIVE_SPACE ACTIVE_ELECTRONS 2 ACTIVE_ORBITALS 2 @@ -48,6 +23,37 @@ FILENAME __STD_OUT__ &END FCIDUMP &END ACTIVE_SPACE + &MGRID + CUTOFF 500 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &END POISSON + &PRINT + &AO_MATRICES + CORE_HAMILTONIAN TRUE + KINETIC_ENERGY TRUE + POTENTIAL_ENERGY TRUE + &END AO_MATRICES + &END PRINT + &QS + METHOD GPW + &END QS + &SCF + ADDED_MOS 3 + MAX_SCF 10 + &PRINT + &RESTART OFF + &END RESTART + &END PRINT + &END SCF + &XC + &HF 1.0 + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS &CELL @@ -64,8 +70,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - RUN_TYPE ENERGY - PRINT_LEVEL LOW - PROJECT h2_gpw_ht_group2 -&END GLOBAL diff --git a/tests/QS/regtest-as-3/h2_gpw_ht_nostore_group2.inp b/tests/QS/regtest-as-3/h2_gpw_ht_nostore_group2.inp index ef8d304786..083e2b38aa 100644 --- a/tests/QS/regtest-as-3/h2_gpw_ht_nostore_group2.inp +++ b/tests/QS/regtest-as-3/h2_gpw_ht_nostore_group2.inp @@ -1,37 +1,12 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2_gpw_ht_nostore_group2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - &QS - METHOD GPW - &END QS - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF 1.0 - &END HF - &END XC - &POISSON - POISSON_SOLVER ANALYTIC - PERIODIC NONE - &END POISSON - &MGRID - CUTOFF 500 - &END MGRID - &SCF - ADDED_MOS 3 - MAX_SCF 10 - &PRINT - &RESTART OFF - &END RESTART - &END PRINT - &END SCF - &PRINT - &AO_MATRICES - CORE_HAMILTONIAN TRUE - KINETIC_ENERGY TRUE - POTENTIAL_ENERGY TRUE - &END AO_MATRICES - &END PRINT &ACTIVE_SPACE ACTIVE_ELECTRONS 2 ACTIVE_ORBITALS 2 @@ -42,13 +17,44 @@ &END ERI &ERI_GPW CUTOFF 500 - STORE_WFN .FALSE. GROUP_SIZE 2 + STORE_WFN .FALSE. &END ERI_GPW &FCIDUMP FILENAME __STD_OUT__ &END FCIDUMP &END ACTIVE_SPACE + &MGRID + CUTOFF 500 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &END POISSON + &PRINT + &AO_MATRICES + CORE_HAMILTONIAN TRUE + KINETIC_ENERGY TRUE + POTENTIAL_ENERGY TRUE + &END AO_MATRICES + &END PRINT + &QS + METHOD GPW + &END QS + &SCF + ADDED_MOS 3 + MAX_SCF 10 + &PRINT + &RESTART OFF + &END RESTART + &END PRINT + &END SCF + &XC + &HF 1.0 + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS &CELL @@ -65,8 +71,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - RUN_TYPE ENERGY - PRINT_LEVEL LOW - PROJECT h2_gpw_ht_nostore_group2 -&END GLOBAL diff --git a/tests/QS/regtest-as-3/h2_gpw_nostore_group2.inp b/tests/QS/regtest-as-3/h2_gpw_nostore_group2.inp index 85341015a4..630bf45641 100644 --- a/tests/QS/regtest-as-3/h2_gpw_nostore_group2.inp +++ b/tests/QS/regtest-as-3/h2_gpw_nostore_group2.inp @@ -1,37 +1,12 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2_gpw_nostore_group2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - &QS - METHOD GPW - &END QS - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF 1.0 - &END HF - &END XC - &POISSON - POISSON_SOLVER ANALYTIC - PERIODIC NONE - &END POISSON - &MGRID - CUTOFF 500 - &END MGRID - &SCF - ADDED_MOS 3 - MAX_SCF 10 - &PRINT - &RESTART OFF - &END RESTART - &END PRINT - &END SCF - &PRINT - &AO_MATRICES - CORE_HAMILTONIAN TRUE - KINETIC_ENERGY TRUE - POTENTIAL_ENERGY TRUE - &END AO_MATRICES - &END PRINT &ACTIVE_SPACE ACTIVE_ELECTRONS 2 ACTIVE_ORBITALS 2 @@ -49,6 +24,37 @@ FILENAME __STD_OUT__ &END FCIDUMP &END ACTIVE_SPACE + &MGRID + CUTOFF 500 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &END POISSON + &PRINT + &AO_MATRICES + CORE_HAMILTONIAN TRUE + KINETIC_ENERGY TRUE + POTENTIAL_ENERGY TRUE + &END AO_MATRICES + &END PRINT + &QS + METHOD GPW + &END QS + &SCF + ADDED_MOS 3 + MAX_SCF 10 + &PRINT + &RESTART OFF + &END RESTART + &END PRINT + &END SCF + &XC + &HF 1.0 + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS &CELL @@ -65,8 +71,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - RUN_TYPE ENERGY - PRINT_LEVEL LOW - PROJECT h2_gpw_nostore_group2 -&END GLOBAL diff --git a/tests/QS/regtest-as-dft/h2_2-2.inp b/tests/QS/regtest-as-dft/h2_2-2.inp index 6a9ce26597..316f01622e 100644 --- a/tests/QS/regtest-as-dft/h2_2-2.inp +++ b/tests/QS/regtest-as-dft/h2_2-2.inp @@ -1,84 +1,12 @@ &GLOBAL - RUN_TYPE ENERGY PRINT_LEVEL LOW PROJECT h2 + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD QS - - &SUBSYS - &CELL - ABC 6.0 6.0 6.0 - PERIODIC NONE - &END CELL - - &COORD - H 0.0 0.0 0.356 - H 0.0 0.0 -0.356 - &END COORD - - &KIND H - BASIS_SET 6-31G* - POTENTIAL ALL - &END KIND - - &PRINT - &INTERATOMIC_DISTANCES ON - &END INTERATOMIC_DISTANCES - &END PRINT - &END SUBSYS - &DFT - &QS - METHOD GAPW - &END QS - - &XC - &XC_FUNCTIONAL - # LDA_X_ERF is the short-range part of the functional - &LDA_X_ERF - _OMEGA 1.0 - SCALE 1.0 - &END - &LDA_C_PMGB06 - SCALE -1.0 - _OMEGA 1.0 - &END - &LDA_C_PW - &END - &END XC_FUNCTIONAL - &HF - FRACTION 1.0 - &INTERACTION_POTENTIAL - POTENTIAL_TYPE LONGRANGE - OMEGA 1.0 - &END INTERACTION_POTENTIAL - &END HF - &END XC - - &POISSON - POISSON_SOLVER ANALYTIC - PERIODIC NONE - &END POISSON - - &MGRID - CUTOFF 300 - &END MGRID - - &SCF - EPS_DIIS 1E-003 - EPS_EIGVAL 1E-009 - EPS_SCF 1E-009 - ADDED_MOS 3 - MAX_SCF 20 - - &PRINT - &RESTART OFF - &END RESTART - &END PRINT - &END SCF - &ACTIVE_SPACE ACTIVE_ELECTRONS 2 ACTIVE_ORBITALS 2 @@ -94,9 +22,69 @@ CUTOFF 250 &END ERI_GPW &FCIDUMP - FILENAME __STD_OUT__ + FILENAME __STD_OUT__ &END FCIDUMP &END ACTIVE_SPACE - + &MGRID + CUTOFF 300 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &END POISSON + &QS + METHOD GAPW + &END QS + &SCF + ADDED_MOS 3 + EPS_DIIS 1E-003 + EPS_EIGVAL 1E-009 + EPS_SCF 1E-009 + MAX_SCF 20 + &PRINT + &RESTART OFF + &END RESTART + &END PRINT + &END SCF + &XC + &HF + FRACTION 1.0 + &INTERACTION_POTENTIAL + OMEGA 1.0 + POTENTIAL_TYPE LONGRANGE + &END INTERACTION_POTENTIAL + &END HF + &XC_FUNCTIONAL + &LDA_C_PMGB06 + SCALE -1.0 + _OMEGA 1.0 + &END LDA_C_PMGB06 + &LDA_C_PW + &END LDA_C_PW + # LDA_X_ERF is the short-range part of the functional + &LDA_X_ERF + _OMEGA 1.0 + SCALE 1.0 + &END LDA_X_ERF + &END XC_FUNCTIONAL + &END XC &END DFT + &SUBSYS + &CELL + ABC 6.0 6.0 6.0 + PERIODIC NONE + &END CELL + &COORD + H 0.0 0.0 0.356 + H 0.0 0.0 -0.356 + &END COORD + &KIND H + BASIS_SET 6-31G* + POTENTIAL ALL + &END KIND + &PRINT + &INTERATOMIC_DISTANCES ON + &END INTERATOMIC_DISTANCES + &END PRINT + &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-as-dft/h2_iterative_density.inp b/tests/QS/regtest-as-dft/h2_iterative_density.inp index 3aa702b8d6..21024adc8a 100644 --- a/tests/QS/regtest-as-dft/h2_iterative_density.inp +++ b/tests/QS/regtest-as-dft/h2_iterative_density.inp @@ -1,84 +1,12 @@ &GLOBAL - RUN_TYPE ENERGY PRINT_LEVEL LOW PROJECT h2_iterative_density + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD QS - - &SUBSYS - &CELL - ABC 6.0 6.0 6.0 - PERIODIC NONE - &END CELL - - &COORD - H 0.0 0.0 0.356 - H 0.0 0.0 -0.356 - &END COORD - - &KIND H - BASIS_SET 6-31G* - POTENTIAL ALL - &END KIND - - &PRINT - &INTERATOMIC_DISTANCES ON - &END INTERATOMIC_DISTANCES - &END PRINT - &END SUBSYS - &DFT - &QS - METHOD GAPW - &END QS - - &XC - &XC_FUNCTIONAL - # LDA_X_ERF is the short-range part of the functional - &LDA_X_ERF - _OMEGA 1.0 - SCALE 1.0 - &END - &LDA_C_PMGB06 - SCALE -1.0 - _OMEGA 1.0 - &END - &LDA_C_PW - &END - &END XC_FUNCTIONAL - &HF - FRACTION 1.0 - &INTERACTION_POTENTIAL - POTENTIAL_TYPE LONGRANGE - OMEGA 1.0 - &END INTERACTION_POTENTIAL - &END HF - &END XC - - &POISSON - POISSON_SOLVER ANALYTIC - PERIODIC NONE - &END POISSON - - &MGRID - CUTOFF 300 - &END MGRID - - &SCF - EPS_DIIS 1E-001 - EPS_EIGVAL 1E-009 - EPS_SCF 1E-009 - ADDED_MOS 3 - MAX_SCF 20 - - &PRINT - &RESTART OFF - &END RESTART - &END PRINT - &END SCF - &ACTIVE_SPACE !READ_P_ACTIVE .TRUE. !P_ACTIVE_FILE_NAME h2_iterative_density.bin @@ -96,9 +24,69 @@ CUTOFF 250 &END ERI_GPW &FCIDUMP - FILENAME __STD_OUT__ + FILENAME __STD_OUT__ &END FCIDUMP &END ACTIVE_SPACE - + &MGRID + CUTOFF 300 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &END POISSON + &QS + METHOD GAPW + &END QS + &SCF + ADDED_MOS 3 + EPS_DIIS 1E-001 + EPS_EIGVAL 1E-009 + EPS_SCF 1E-009 + MAX_SCF 20 + &PRINT + &RESTART OFF + &END RESTART + &END PRINT + &END SCF + &XC + &HF + FRACTION 1.0 + &INTERACTION_POTENTIAL + OMEGA 1.0 + POTENTIAL_TYPE LONGRANGE + &END INTERACTION_POTENTIAL + &END HF + &XC_FUNCTIONAL + &LDA_C_PMGB06 + SCALE -1.0 + _OMEGA 1.0 + &END LDA_C_PMGB06 + &LDA_C_PW + &END LDA_C_PW + # LDA_X_ERF is the short-range part of the functional + &LDA_X_ERF + _OMEGA 1.0 + SCALE 1.0 + &END LDA_X_ERF + &END XC_FUNCTIONAL + &END XC &END DFT + &SUBSYS + &CELL + ABC 6.0 6.0 6.0 + PERIODIC NONE + &END CELL + &COORD + H 0.0 0.0 0.356 + H 0.0 0.0 -0.356 + &END COORD + &KIND H + BASIS_SET 6-31G* + POTENTIAL ALL + &END KIND + &PRINT + &INTERATOMIC_DISTANCES ON + &END INTERATOMIC_DISTANCES + &END PRINT + &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-as-dft/h2_manual_1+2.inp b/tests/QS/regtest-as-dft/h2_manual_1+2.inp index de88dbf59c..9d319b2208 100644 --- a/tests/QS/regtest-as-dft/h2_manual_1+2.inp +++ b/tests/QS/regtest-as-dft/h2_manual_1+2.inp @@ -1,90 +1,18 @@ &GLOBAL - RUN_TYPE ENERGY PRINT_LEVEL LOW PROJECT h2_manual + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD QS - - &SUBSYS - &CELL - ABC 6.0 6.0 6.0 - PERIODIC NONE - &END CELL - - &COORD - H 0.0 0.0 0.356 - H 0.0 0.0 -0.356 - &END COORD - - &KIND H - BASIS_SET 6-31G* - POTENTIAL ALL - &END KIND - - &PRINT - &INTERATOMIC_DISTANCES ON - &END INTERATOMIC_DISTANCES - &END PRINT - &END SUBSYS - &DFT - &QS - METHOD GAPW - &END QS - - &XC - &XC_FUNCTIONAL - # LDA_X_ERF is the short-range part of the functional - &LDA_X_ERF - _OMEGA 1.0 - SCALE 1.0 - &END - &LDA_C_PMGB06 - SCALE -1.0 - _OMEGA 1.0 - &END - &LDA_C_PW - &END - &END XC_FUNCTIONAL - &HF - FRACTION 1.0 - &INTERACTION_POTENTIAL - POTENTIAL_TYPE LONGRANGE - OMEGA 1.0 - &END INTERACTION_POTENTIAL - &END HF - &END XC - - &POISSON - POISSON_SOLVER ANALYTIC - PERIODIC NONE - &END POISSON - - &MGRID - CUTOFF 300 - &END MGRID - - &SCF - EPS_DIIS 1E-003 - EPS_EIGVAL 1E-009 - EPS_SCF 1E-009 - ADDED_MOS 3 - MAX_SCF 20 - - &PRINT - &RESTART OFF - &END RESTART - &END PRINT - &END SCF - &ACTIVE_SPACE ACTIVE_ELECTRONS 2 ACTIVE_ORBITALS 2 + ACTIVE_ORBITAL_INDICES 1 2 ISOLATED_SYSTEM TRUE ORBITAL_SELECTION MANUAL - ACTIVE_ORBITAL_INDICES 1 2 &ERI EPS_INTEGRAL 1E-10 METHOD FULL_GPW @@ -96,9 +24,69 @@ CUTOFF 250 &END ERI_GPW &FCIDUMP - FILENAME __STD_OUT__ + FILENAME __STD_OUT__ &END FCIDUMP &END ACTIVE_SPACE - + &MGRID + CUTOFF 300 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &END POISSON + &QS + METHOD GAPW + &END QS + &SCF + ADDED_MOS 3 + EPS_DIIS 1E-003 + EPS_EIGVAL 1E-009 + EPS_SCF 1E-009 + MAX_SCF 20 + &PRINT + &RESTART OFF + &END RESTART + &END PRINT + &END SCF + &XC + &HF + FRACTION 1.0 + &INTERACTION_POTENTIAL + OMEGA 1.0 + POTENTIAL_TYPE LONGRANGE + &END INTERACTION_POTENTIAL + &END HF + &XC_FUNCTIONAL + &LDA_C_PMGB06 + SCALE -1.0 + _OMEGA 1.0 + &END LDA_C_PMGB06 + &LDA_C_PW + &END LDA_C_PW + # LDA_X_ERF is the short-range part of the functional + &LDA_X_ERF + _OMEGA 1.0 + SCALE 1.0 + &END LDA_X_ERF + &END XC_FUNCTIONAL + &END XC &END DFT + &SUBSYS + &CELL + ABC 6.0 6.0 6.0 + PERIODIC NONE + &END CELL + &COORD + H 0.0 0.0 0.356 + H 0.0 0.0 -0.356 + &END COORD + &KIND H + BASIS_SET 6-31G* + POTENTIAL ALL + &END KIND + &PRINT + &INTERATOMIC_DISTANCES ON + &END INTERATOMIC_DISTANCES + &END PRINT + &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-as-dft/h2_manual_1+2_1+3.inp b/tests/QS/regtest-as-dft/h2_manual_1+2_1+3.inp index 78b4de764f..a7d669198a 100644 --- a/tests/QS/regtest-as-dft/h2_manual_1+2_1+3.inp +++ b/tests/QS/regtest-as-dft/h2_manual_1+2_1+3.inp @@ -1,92 +1,19 @@ &GLOBAL - RUN_TYPE ENERGY PRINT_LEVEL LOW PROJECT h2_manual + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD QS - - &SUBSYS - &CELL - ABC 6.0 6.0 6.0 - PERIODIC NONE - &END CELL - - &COORD - H 0.0 0.0 0.356 - H 0.0 0.0 -0.356 - &END COORD - - &KIND H - BASIS_SET 6-31G* - POTENTIAL ALL - &END KIND - - &PRINT - &INTERATOMIC_DISTANCES ON - &END INTERATOMIC_DISTANCES - &END PRINT - &END SUBSYS - &DFT - &QS - METHOD GAPW - &END QS - UKS TRUE - - &XC - &XC_FUNCTIONAL - # LDA_X_ERF is the short-range part of the functional - &LDA_X_ERF - _OMEGA 1.0 - SCALE 1.0 - &END - &LDA_C_PMGB06 - SCALE -1.0 - _OMEGA 1.0 - &END - &LDA_C_PW - &END - &END XC_FUNCTIONAL - &HF - FRACTION 1.0 - &INTERACTION_POTENTIAL - POTENTIAL_TYPE LONGRANGE - OMEGA 1.0 - &END INTERACTION_POTENTIAL - &END HF - &END XC - - &POISSON - POISSON_SOLVER ANALYTIC - PERIODIC NONE - &END POISSON - - &MGRID - CUTOFF 300 - &END MGRID - - &SCF - EPS_DIIS 1E-003 - EPS_EIGVAL 1E-009 - EPS_SCF 1E-009 - ADDED_MOS 3 - MAX_SCF 20 - - &PRINT - &RESTART OFF - &END RESTART - &END PRINT - &END SCF - &ACTIVE_SPACE ACTIVE_ELECTRONS 2 ACTIVE_ORBITALS 2 + ACTIVE_ORBITAL_INDICES 1 2 1 3 ISOLATED_SYSTEM TRUE ORBITAL_SELECTION MANUAL - ACTIVE_ORBITAL_INDICES 1 2 1 3 &ERI EPS_INTEGRAL 1E-10 METHOD FULL_GPW @@ -98,9 +25,69 @@ CUTOFF 250 &END ERI_GPW &FCIDUMP - FILENAME __STD_OUT__ + FILENAME __STD_OUT__ &END FCIDUMP &END ACTIVE_SPACE - + &MGRID + CUTOFF 300 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &END POISSON + &QS + METHOD GAPW + &END QS + &SCF + ADDED_MOS 3 + EPS_DIIS 1E-003 + EPS_EIGVAL 1E-009 + EPS_SCF 1E-009 + MAX_SCF 20 + &PRINT + &RESTART OFF + &END RESTART + &END PRINT + &END SCF + &XC + &HF + FRACTION 1.0 + &INTERACTION_POTENTIAL + OMEGA 1.0 + POTENTIAL_TYPE LONGRANGE + &END INTERACTION_POTENTIAL + &END HF + &XC_FUNCTIONAL + &LDA_C_PMGB06 + SCALE -1.0 + _OMEGA 1.0 + &END LDA_C_PMGB06 + &LDA_C_PW + &END LDA_C_PW + # LDA_X_ERF is the short-range part of the functional + &LDA_X_ERF + _OMEGA 1.0 + SCALE 1.0 + &END LDA_X_ERF + &END XC_FUNCTIONAL + &END XC &END DFT + &SUBSYS + &CELL + ABC 6.0 6.0 6.0 + PERIODIC NONE + &END CELL + &COORD + H 0.0 0.0 0.356 + H 0.0 0.0 -0.356 + &END COORD + &KIND H + BASIS_SET 6-31G* + POTENTIAL ALL + &END KIND + &PRINT + &INTERATOMIC_DISTANCES ON + &END INTERATOMIC_DISTANCES + &END PRINT + &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-as-dft/h2_manual_1+3.inp b/tests/QS/regtest-as-dft/h2_manual_1+3.inp index 8d80593387..1eb78b4022 100644 --- a/tests/QS/regtest-as-dft/h2_manual_1+3.inp +++ b/tests/QS/regtest-as-dft/h2_manual_1+3.inp @@ -1,90 +1,18 @@ &GLOBAL - RUN_TYPE ENERGY PRINT_LEVEL LOW PROJECT h2_manual + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD QS - - &SUBSYS - &CELL - ABC 6.0 6.0 6.0 - PERIODIC NONE - &END CELL - - &COORD - H 0.0 0.0 0.356 - H 0.0 0.0 -0.356 - &END COORD - - &KIND H - BASIS_SET 6-31G* - POTENTIAL ALL - &END KIND - - &PRINT - &INTERATOMIC_DISTANCES ON - &END INTERATOMIC_DISTANCES - &END PRINT - &END SUBSYS - &DFT - &QS - METHOD GAPW - &END QS - - &XC - &XC_FUNCTIONAL - # LDA_X_ERF is the short-range part of the functional - &LDA_X_ERF - _OMEGA 1.0 - SCALE 1.0 - &END - &LDA_C_PMGB06 - SCALE -1.0 - _OMEGA 1.0 - &END - &LDA_C_PW - &END - &END XC_FUNCTIONAL - &HF - FRACTION 1.0 - &INTERACTION_POTENTIAL - POTENTIAL_TYPE LONGRANGE - OMEGA 1.0 - &END INTERACTION_POTENTIAL - &END HF - &END XC - - &POISSON - POISSON_SOLVER ANALYTIC - PERIODIC NONE - &END POISSON - - &MGRID - CUTOFF 300 - &END MGRID - - &SCF - EPS_DIIS 1E-003 - EPS_EIGVAL 1E-009 - EPS_SCF 1E-009 - ADDED_MOS 3 - MAX_SCF 20 - - &PRINT - &RESTART OFF - &END RESTART - &END PRINT - &END SCF - &ACTIVE_SPACE ACTIVE_ELECTRONS 2 ACTIVE_ORBITALS 2 + ACTIVE_ORBITAL_INDICES 1 3 ISOLATED_SYSTEM TRUE ORBITAL_SELECTION MANUAL - ACTIVE_ORBITAL_INDICES 1 3 &ERI EPS_INTEGRAL 1E-10 METHOD FULL_GPW @@ -96,9 +24,69 @@ CUTOFF 250 &END ERI_GPW &FCIDUMP - FILENAME __STD_OUT__ + FILENAME __STD_OUT__ &END FCIDUMP &END ACTIVE_SPACE - + &MGRID + CUTOFF 300 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &END POISSON + &QS + METHOD GAPW + &END QS + &SCF + ADDED_MOS 3 + EPS_DIIS 1E-003 + EPS_EIGVAL 1E-009 + EPS_SCF 1E-009 + MAX_SCF 20 + &PRINT + &RESTART OFF + &END RESTART + &END PRINT + &END SCF + &XC + &HF + FRACTION 1.0 + &INTERACTION_POTENTIAL + OMEGA 1.0 + POTENTIAL_TYPE LONGRANGE + &END INTERACTION_POTENTIAL + &END HF + &XC_FUNCTIONAL + &LDA_C_PMGB06 + SCALE -1.0 + _OMEGA 1.0 + &END LDA_C_PMGB06 + &LDA_C_PW + &END LDA_C_PW + # LDA_X_ERF is the short-range part of the functional + &LDA_X_ERF + _OMEGA 1.0 + SCALE 1.0 + &END LDA_X_ERF + &END XC_FUNCTIONAL + &END XC &END DFT + &SUBSYS + &CELL + ABC 6.0 6.0 6.0 + PERIODIC NONE + &END CELL + &COORD + H 0.0 0.0 0.356 + H 0.0 0.0 -0.356 + &END COORD + &KIND H + BASIS_SET 6-31G* + POTENTIAL ALL + &END KIND + &PRINT + &INTERATOMIC_DISTANCES ON + &END INTERATOMIC_DISTANCES + &END PRINT + &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-as-dft/h2_manual_1+3_1+2.inp b/tests/QS/regtest-as-dft/h2_manual_1+3_1+2.inp index 3fc8364cde..9c5172cc35 100644 --- a/tests/QS/regtest-as-dft/h2_manual_1+3_1+2.inp +++ b/tests/QS/regtest-as-dft/h2_manual_1+3_1+2.inp @@ -1,92 +1,19 @@ &GLOBAL - RUN_TYPE ENERGY PRINT_LEVEL LOW PROJECT h2_manual + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD QS - - &SUBSYS - &CELL - ABC 6.0 6.0 6.0 - PERIODIC NONE - &END CELL - - &COORD - H 0.0 0.0 0.356 - H 0.0 0.0 -0.356 - &END COORD - - &KIND H - BASIS_SET 6-31G* - POTENTIAL ALL - &END KIND - - &PRINT - &INTERATOMIC_DISTANCES ON - &END INTERATOMIC_DISTANCES - &END PRINT - &END SUBSYS - &DFT - &QS - METHOD GAPW - &END QS - UKS TRUE - - &XC - &XC_FUNCTIONAL - # LDA_X_ERF is the short-range part of the functional - &LDA_X_ERF - _OMEGA 1.0 - SCALE 1.0 - &END - &LDA_C_PMGB06 - SCALE -1.0 - _OMEGA 1.0 - &END - &LDA_C_PW - &END - &END XC_FUNCTIONAL - &HF - FRACTION 1.0 - &INTERACTION_POTENTIAL - POTENTIAL_TYPE LONGRANGE - OMEGA 1.0 - &END INTERACTION_POTENTIAL - &END HF - &END XC - - &POISSON - POISSON_SOLVER ANALYTIC - PERIODIC NONE - &END POISSON - - &MGRID - CUTOFF 300 - &END MGRID - - &SCF - EPS_DIIS 1E-003 - EPS_EIGVAL 1E-009 - EPS_SCF 1E-009 - ADDED_MOS 3 - MAX_SCF 20 - - &PRINT - &RESTART OFF - &END RESTART - &END PRINT - &END SCF - &ACTIVE_SPACE ACTIVE_ELECTRONS 2 ACTIVE_ORBITALS 2 + ACTIVE_ORBITAL_INDICES 1 3 1 2 ISOLATED_SYSTEM TRUE ORBITAL_SELECTION MANUAL - ACTIVE_ORBITAL_INDICES 1 3 1 2 &ERI EPS_INTEGRAL 1E-10 METHOD FULL_GPW @@ -98,9 +25,69 @@ CUTOFF 250 &END ERI_GPW &FCIDUMP - FILENAME __STD_OUT__ + FILENAME __STD_OUT__ &END FCIDUMP &END ACTIVE_SPACE - + &MGRID + CUTOFF 300 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &END POISSON + &QS + METHOD GAPW + &END QS + &SCF + ADDED_MOS 3 + EPS_DIIS 1E-003 + EPS_EIGVAL 1E-009 + EPS_SCF 1E-009 + MAX_SCF 20 + &PRINT + &RESTART OFF + &END RESTART + &END PRINT + &END SCF + &XC + &HF + FRACTION 1.0 + &INTERACTION_POTENTIAL + OMEGA 1.0 + POTENTIAL_TYPE LONGRANGE + &END INTERACTION_POTENTIAL + &END HF + &XC_FUNCTIONAL + &LDA_C_PMGB06 + SCALE -1.0 + _OMEGA 1.0 + &END LDA_C_PMGB06 + &LDA_C_PW + &END LDA_C_PW + # LDA_X_ERF is the short-range part of the functional + &LDA_X_ERF + _OMEGA 1.0 + SCALE 1.0 + &END LDA_X_ERF + &END XC_FUNCTIONAL + &END XC &END DFT + &SUBSYS + &CELL + ABC 6.0 6.0 6.0 + PERIODIC NONE + &END CELL + &COORD + H 0.0 0.0 0.356 + H 0.0 0.0 -0.356 + &END COORD + &KIND H + BASIS_SET 6-31G* + POTENTIAL ALL + &END KIND + &PRINT + &INTERATOMIC_DISTANCES ON + &END INTERATOMIC_DISTANCES + &END PRINT + &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-as-dft/h2_manual_1+4.inp b/tests/QS/regtest-as-dft/h2_manual_1+4.inp index 28101e7631..67749d9200 100644 --- a/tests/QS/regtest-as-dft/h2_manual_1+4.inp +++ b/tests/QS/regtest-as-dft/h2_manual_1+4.inp @@ -1,90 +1,18 @@ &GLOBAL - RUN_TYPE ENERGY PRINT_LEVEL LOW PROJECT h2_manual + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD QS - - &SUBSYS - &CELL - ABC 6.0 6.0 6.0 - PERIODIC NONE - &END CELL - - &COORD - H 0.0 0.0 0.356 - H 0.0 0.0 -0.356 - &END COORD - - &KIND H - BASIS_SET 6-31G* - POTENTIAL ALL - &END KIND - - &PRINT - &INTERATOMIC_DISTANCES ON - &END INTERATOMIC_DISTANCES - &END PRINT - &END SUBSYS - &DFT - &QS - METHOD GAPW - &END QS - - &XC - &XC_FUNCTIONAL - # LDA_X_ERF is the short-range part of the functional - &LDA_X_ERF - _OMEGA 1.0 - SCALE 1.0 - &END - &LDA_C_PMGB06 - SCALE -1.0 - _OMEGA 1.0 - &END - &LDA_C_PW - &END - &END XC_FUNCTIONAL - &HF - FRACTION 1.0 - &INTERACTION_POTENTIAL - POTENTIAL_TYPE LONGRANGE - OMEGA 1.0 - &END INTERACTION_POTENTIAL - &END HF - &END XC - - &POISSON - POISSON_SOLVER ANALYTIC - PERIODIC NONE - &END POISSON - - &MGRID - CUTOFF 300 - &END MGRID - - &SCF - EPS_DIIS 1E-003 - EPS_EIGVAL 1E-009 - EPS_SCF 1E-009 - ADDED_MOS 3 - MAX_SCF 20 - - &PRINT - &RESTART OFF - &END RESTART - &END PRINT - &END SCF - &ACTIVE_SPACE ACTIVE_ELECTRONS 2 ACTIVE_ORBITALS 2 + ACTIVE_ORBITAL_INDICES 1 4 ISOLATED_SYSTEM TRUE ORBITAL_SELECTION MANUAL - ACTIVE_ORBITAL_INDICES 1 4 &ERI EPS_INTEGRAL 1E-10 METHOD FULL_GPW @@ -96,9 +24,69 @@ CUTOFF 250 &END ERI_GPW &FCIDUMP - FILENAME __STD_OUT__ + FILENAME __STD_OUT__ &END FCIDUMP &END ACTIVE_SPACE - + &MGRID + CUTOFF 300 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &END POISSON + &QS + METHOD GAPW + &END QS + &SCF + ADDED_MOS 3 + EPS_DIIS 1E-003 + EPS_EIGVAL 1E-009 + EPS_SCF 1E-009 + MAX_SCF 20 + &PRINT + &RESTART OFF + &END RESTART + &END PRINT + &END SCF + &XC + &HF + FRACTION 1.0 + &INTERACTION_POTENTIAL + OMEGA 1.0 + POTENTIAL_TYPE LONGRANGE + &END INTERACTION_POTENTIAL + &END HF + &XC_FUNCTIONAL + &LDA_C_PMGB06 + SCALE -1.0 + _OMEGA 1.0 + &END LDA_C_PMGB06 + &LDA_C_PW + &END LDA_C_PW + # LDA_X_ERF is the short-range part of the functional + &LDA_X_ERF + _OMEGA 1.0 + SCALE 1.0 + &END LDA_X_ERF + &END XC_FUNCTIONAL + &END XC &END DFT + &SUBSYS + &CELL + ABC 6.0 6.0 6.0 + PERIODIC NONE + &END CELL + &COORD + H 0.0 0.0 0.356 + H 0.0 0.0 -0.356 + &END COORD + &KIND H + BASIS_SET 6-31G* + POTENTIAL ALL + &END KIND + &PRINT + &INTERATOMIC_DISTANCES ON + &END INTERATOMIC_DISTANCES + &END PRINT + &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-as-dft/h2_manual_UKS_1+2.inp b/tests/QS/regtest-as-dft/h2_manual_UKS_1+2.inp index 73255279fb..34ff4291df 100644 --- a/tests/QS/regtest-as-dft/h2_manual_UKS_1+2.inp +++ b/tests/QS/regtest-as-dft/h2_manual_UKS_1+2.inp @@ -1,92 +1,19 @@ &GLOBAL - RUN_TYPE ENERGY PRINT_LEVEL LOW PROJECT h2_manual + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD QS - - &SUBSYS - &CELL - ABC 6.0 6.0 6.0 - PERIODIC NONE - &END CELL - - &COORD - H 0.0 0.0 0.356 - H 0.0 0.0 -0.356 - &END COORD - - &KIND H - BASIS_SET 6-31G* - POTENTIAL ALL - &END KIND - - &PRINT - &INTERATOMIC_DISTANCES ON - &END INTERATOMIC_DISTANCES - &END PRINT - &END SUBSYS - &DFT - &QS - METHOD GAPW - &END QS - UKS TRUE - - &XC - &XC_FUNCTIONAL - # LDA_X_ERF is the short-range part of the functional - &LDA_X_ERF - _OMEGA 1.0 - SCALE 1.0 - &END - &LDA_C_PMGB06 - SCALE -1.0 - _OMEGA 1.0 - &END - &LDA_C_PW - &END - &END XC_FUNCTIONAL - &HF - FRACTION 1.0 - &INTERACTION_POTENTIAL - POTENTIAL_TYPE LONGRANGE - OMEGA 1.0 - &END INTERACTION_POTENTIAL - &END HF - &END XC - - &POISSON - POISSON_SOLVER ANALYTIC - PERIODIC NONE - &END POISSON - - &MGRID - CUTOFF 300 - &END MGRID - - &SCF - EPS_DIIS 1E-003 - EPS_EIGVAL 1E-009 - EPS_SCF 1E-009 - ADDED_MOS 3 - MAX_SCF 20 - - &PRINT - &RESTART OFF - &END RESTART - &END PRINT - &END SCF - &ACTIVE_SPACE ACTIVE_ELECTRONS 2 ACTIVE_ORBITALS 2 + ACTIVE_ORBITAL_INDICES 1 2 1 2 ISOLATED_SYSTEM TRUE ORBITAL_SELECTION MANUAL - ACTIVE_ORBITAL_INDICES 1 2 1 2 &ERI EPS_INTEGRAL 1E-10 METHOD FULL_GPW @@ -98,9 +25,69 @@ CUTOFF 250 &END ERI_GPW &FCIDUMP - FILENAME __STD_OUT__ + FILENAME __STD_OUT__ &END FCIDUMP &END ACTIVE_SPACE - + &MGRID + CUTOFF 300 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &END POISSON + &QS + METHOD GAPW + &END QS + &SCF + ADDED_MOS 3 + EPS_DIIS 1E-003 + EPS_EIGVAL 1E-009 + EPS_SCF 1E-009 + MAX_SCF 20 + &PRINT + &RESTART OFF + &END RESTART + &END PRINT + &END SCF + &XC + &HF + FRACTION 1.0 + &INTERACTION_POTENTIAL + OMEGA 1.0 + POTENTIAL_TYPE LONGRANGE + &END INTERACTION_POTENTIAL + &END HF + &XC_FUNCTIONAL + &LDA_C_PMGB06 + SCALE -1.0 + _OMEGA 1.0 + &END LDA_C_PMGB06 + &LDA_C_PW + &END LDA_C_PW + # LDA_X_ERF is the short-range part of the functional + &LDA_X_ERF + _OMEGA 1.0 + SCALE 1.0 + &END LDA_X_ERF + &END XC_FUNCTIONAL + &END XC &END DFT + &SUBSYS + &CELL + ABC 6.0 6.0 6.0 + PERIODIC NONE + &END CELL + &COORD + H 0.0 0.0 0.356 + H 0.0 0.0 -0.356 + &END COORD + &KIND H + BASIS_SET 6-31G* + POTENTIAL ALL + &END KIND + &PRINT + &INTERATOMIC_DISTANCES ON + &END INTERATOMIC_DISTANCES + &END PRINT + &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-as/be.inp b/tests/QS/regtest-as/be.inp index ae0f8ed96d..82f64af8b4 100644 --- a/tests/QS/regtest-as/be.inp +++ b/tests/QS/regtest-as/be.inp @@ -1,51 +1,56 @@ +&GLOBAL + PRINT_LEVEL LOW + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT + &ACTIVE_SPACE + ACTIVE_ELECTRONS 4 + ACTIVE_ORBITALS 3 + ORBITAL_SELECTION CANONICAL + &ERI + METHOD FULL_GPW + OPERATOR <1/R> + &END ERI + &ERI_GPW + PRINT_LEVEL LOW + &END ERI_GPW + &FCIDUMP + &END FCIDUMP + &END ACTIVE_SPACE &MGRID CUTOFF 300 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &END POISSON &QS EPS_DEFAULT 1.0E-10 &END QS &SCF - SCF_GUESS ATOMIC + ADDED_MOS 2 EPS_SCF 1.0E-5 + SCF_GUESS ATOMIC &OT OFF - PRECONDITIONER FULL_ALL MINIMIZER DIIS - &END - ADDED_MOS 2 + PRECONDITIONER FULL_ALL + &END OT &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF + &MEMORY + MAX_MEMORY 10 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-10 - &END - &MEMORY - MAX_MEMORY 10 - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &END - &ACTIVE_SPACE - ACTIVE_ELECTRONS 4 - ACTIVE_ORBITALS 3 - ORBITAL_SELECTION CANONICAL - &ERI - METHOD FULL_GPW - OPERATOR <1/R> - &END - &ERI_GPW - PRINT_LEVEL LOW - &END - &FCIDUMP - &END - &END ACTIVE_SPACE &END DFT &SUBSYS &CELL @@ -53,7 +58,7 @@ PERIODIC NONE &END CELL &COORD - Be 0.000000 0.000000 0.000000 + Be 0.000000 0.000000 0.000000 &END COORD &KIND Be BASIS_SET ORB DZV-GTH-PADE @@ -61,7 +66,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-as/h2o.inp b/tests/QS/regtest-as/h2o.inp index 73864d2967..6f0360d34a 100644 --- a/tests/QS/regtest-as/h2o.inp +++ b/tests/QS/regtest-as/h2o.inp @@ -1,6 +1,32 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT + &ACTIVE_SPACE + ACTIVE_ELECTRONS 4 + ACTIVE_ORBITALS 6 + ORBITAL_SELECTION CANONICAL + &ERI + METHOD FULL_GPW + OPERATOR <1/R> + &END ERI + &ERI_GPW + PRINT_LEVEL MEDIUM + &END ERI_GPW + &FCIDUMP + &END FCIDUMP + &PRINT_ORBITAL_CUBES + ALIST 3 4 1 + BLIST + FILENAME Active_orbital + STRIDE 3 + &END PRINT_ORBITAL_CUBES + &END ACTIVE_SPACE &MGRID CUTOFF 200 &END MGRID @@ -8,7 +34,7 @@ EPS_DEFAULT 1.0E-8 &END QS &SCF - ADDED_MOS 4 + ADDED_MOS 4 IGNORE_CONVERGENCE_FAILURE MAX_SCF 4 SCF_GUESS ATOMIC @@ -17,35 +43,15 @@ &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &ACTIVE_SPACE - ACTIVE_ELECTRONS 4 - ACTIVE_ORBITALS 6 - ORBITAL_SELECTION CANONICAL - &ERI - METHOD FULL_GPW - OPERATOR <1/R> - &END - &ERI_GPW - PRINT_LEVEL MEDIUM - &END - &PRINT_ORBITAL_CUBES - ALIST 3 4 1 - BLIST - STRIDE 3 - FILENAME Active_orbital - &END - &FCIDUMP - &END - &END ACTIVE_SPACE &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - H 0.000000 -0.757136 0.520545 - O 0.000000 0.000000 -0.065587 - H 0.000000 0.757136 0.520545 + H 0.000000 -0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET ORB DZV-GTH-PADE @@ -57,8 +63,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - RUN_TYPE ENERGY - PRINT_LEVEL LOW - PROJECT h2o -&END GLOBAL diff --git a/tests/QS/regtest-bs/cu2cl6_m1_clp6cud9.inp b/tests/QS/regtest-bs/cu2cl6_m1_clp6cud9.inp index 12e4d50039..f42510aef5 100644 --- a/tests/QS/regtest-bs/cu2cl6_m1_clp6cud9.inp +++ b/tests/QS/regtest-bs/cu2cl6_m1_clp6cud9.inp @@ -1,140 +1,141 @@ &GLOBAL - PROJECT cu2cl6_m1_clp6cud9 - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT cu2cl6_m1_clp6cud9 + RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS CHARGE -2 LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - NGRIDS 4 CUTOFF 100 + NGRIDS 4 &END MGRID &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF EPS_SCF 1.0e-3 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS ATOMIC + &OT + ENERGY_GAP 0.001 + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF EPS_SCF 1.0E-3 MAX_SCF 1 - &END - &OT - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END OT + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS - &KIND Cu1 - ELEMENT Cu - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-BLYP-q11 - &BS - &ALPHA - NEL -1 0 - L 0 2 - N 4 3 - &END - &BETA - NEL -1 -2 - L 0 2 - N 4 3 - &END - &END - &END - &KIND Cu2 - ELEMENT Cu - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-BLYP-q11 - &BS - &ALPHA - NEL -1 -2 - L 0 2 - N 4 3 - &END - &BETA - NEL -1 0 - L 0 2 - N 4 3 - &END - &END - &END - &KIND Cl - BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-BLYP-q7 - &BS - &ALPHA - NEL 2 - L 1 - N 3 - &END - &BETA - NEL 2 - L 1 - N 3 - &END - &END - &END - &KIND Cl1 - ELEMENT Cl - BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-BLYP-q7 - &BS - &ALPHA - NEL 2 - L 1 - N 3 - &END - &BETA - NEL 0 - L 1 - N 3 - &END - &END - &END - &KIND Cl2 - ELEMENT Cl - BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-BLYP-q7 - &BS - &ALPHA - NEL 0 - L 1 - N 3 - &END - &BETA - NEL 2 - L 1 - N 3 - &END - &END - &END &CELL ABC 8 8 8 &END CELL + &KIND Cu1 + BASIS_SET DZVP-MOLOPT-SR-GTH + ELEMENT Cu + POTENTIAL GTH-BLYP-q11 + &BS + &ALPHA + L 0 2 + N 4 3 + NEL -1 0 + &END ALPHA + &BETA + L 0 2 + N 4 3 + NEL -1 -2 + &END BETA + &END BS + &END KIND + &KIND Cu2 + BASIS_SET DZVP-MOLOPT-SR-GTH + ELEMENT Cu + POTENTIAL GTH-BLYP-q11 + &BS + &ALPHA + L 0 2 + N 4 3 + NEL -1 -2 + &END ALPHA + &BETA + L 0 2 + N 4 3 + NEL -1 0 + &END BETA + &END BS + &END KIND + &KIND Cl + BASIS_SET DZVP-MOLOPT-GTH + POTENTIAL GTH-BLYP-q7 + &BS + &ALPHA + L 1 + N 3 + NEL 2 + &END ALPHA + &BETA + L 1 + N 3 + NEL 2 + &END BETA + &END BS + &END KIND + &KIND Cl1 + BASIS_SET DZVP-MOLOPT-GTH + ELEMENT Cl + POTENTIAL GTH-BLYP-q7 + &BS + &ALPHA + L 1 + N 3 + NEL 2 + &END ALPHA + &BETA + L 1 + N 3 + NEL 0 + &END BETA + &END BS + &END KIND + &KIND Cl2 + BASIS_SET DZVP-MOLOPT-GTH + ELEMENT Cl + POTENTIAL GTH-BLYP-q7 + &BS + &ALPHA + L 1 + N 3 + NEL 0 + &END ALPHA + &BETA + L 1 + N 3 + NEL 2 + &END BETA + &END BS + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/Cu2Cl6_45_b.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/Cu2Cl6_45_b.xyz &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-bs/cu2cl6_m1_std.inp b/tests/QS/regtest-bs/cu2cl6_m1_std.inp index 020d7ca888..df99377f98 100644 --- a/tests/QS/regtest-bs/cu2cl6_m1_std.inp +++ b/tests/QS/regtest-bs/cu2cl6_m1_std.inp @@ -1,71 +1,72 @@ &GLOBAL - PROJECT cu2cl6_m1_std - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT cu2cl6_m1_std + RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS CHARGE -2 LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - NGRIDS 4 CUTOFF 100 + NGRIDS 4 &END MGRID &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF EPS_SCF 1.0e-3 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS ATOMIC + &OT + ENERGY_GAP 0.001 + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF EPS_SCF 1.0E-3 MAX_SCF 1 - &END - &OT - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END OT + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS - &KIND Cu1 - ELEMENT Cu - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-BLYP-q11 - &END - &KIND Cu2 - ELEMENT Cu - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-BLYP-q11 - &END - &KIND Cl - BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-BLYP-q7 - GPW_TYPE - &END &CELL ABC 8 8 8 &END CELL + &KIND Cu1 + BASIS_SET DZVP-MOLOPT-SR-GTH + ELEMENT Cu + POTENTIAL GTH-BLYP-q11 + &END KIND + &KIND Cu2 + BASIS_SET DZVP-MOLOPT-SR-GTH + ELEMENT Cu + POTENTIAL GTH-BLYP-q11 + &END KIND + &KIND Cl + BASIS_SET DZVP-MOLOPT-GTH + GPW_TYPE + POTENTIAL GTH-BLYP-q7 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/Cu2Cl6_45.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/Cu2Cl6_45.xyz &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-bs/cu2cl6_m3_clp6cud9.inp b/tests/QS/regtest-bs/cu2cl6_m3_clp6cud9.inp index a7e2455a19..16cf39cbe7 100644 --- a/tests/QS/regtest-bs/cu2cl6_m3_clp6cud9.inp +++ b/tests/QS/regtest-bs/cu2cl6_m3_clp6cud9.inp @@ -1,107 +1,108 @@ &GLOBAL - PROJECT cu2cl6_m3_clp6cud9 - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT cu2cl6_m3_clp6cud9 + RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS CHARGE -2 LSD MULTIPLICITY 3 + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - NGRIDS 4 CUTOFF 100 + NGRIDS 4 &END MGRID &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF EPS_SCF 1.0e-3 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS ATOMIC + &OT + ENERGY_GAP 0.001 + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF EPS_SCF 1.0E-3 MAX_SCF 1 - &END - &OT - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END OT + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS - &KIND Cu1 - ELEMENT Cu - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-BLYP-q11 - &BS - &ALPHA - NEL -1 -2 - L 0 2 - N 4 3 - &END - &BETA - NEL -1 0 - L 0 2 - N 4 3 - &END - &END - &END - &KIND Cu2 - ELEMENT Cu - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-BLYP-q11 - &BS - &ALPHA - NEL -1 -2 - L 0 2 - N 4 3 - &END - &BETA - NEL -1 0 - L 0 2 - N 4 3 - &END - &END - &END - &KIND Cl - BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-BLYP-q7 - &BS - &ALPHA - NEL 2 - L 1 - N 3 - &END - &BETA - NEL 2 - L 1 - N 3 - &END - &END - &END &CELL - ABC 8 8 8 + ABC 8 8 8 &END CELL + &KIND Cu1 + BASIS_SET DZVP-MOLOPT-SR-GTH + ELEMENT Cu + POTENTIAL GTH-BLYP-q11 + &BS + &ALPHA + L 0 2 + N 4 3 + NEL -1 -2 + &END ALPHA + &BETA + L 0 2 + N 4 3 + NEL -1 0 + &END BETA + &END BS + &END KIND + &KIND Cu2 + BASIS_SET DZVP-MOLOPT-SR-GTH + ELEMENT Cu + POTENTIAL GTH-BLYP-q11 + &BS + &ALPHA + L 0 2 + N 4 3 + NEL -1 -2 + &END ALPHA + &BETA + L 0 2 + N 4 3 + NEL -1 0 + &END BETA + &END BS + &END KIND + &KIND Cl + BASIS_SET DZVP-MOLOPT-GTH + POTENTIAL GTH-BLYP-q7 + &BS + &ALPHA + L 1 + N 3 + NEL 2 + &END ALPHA + &BETA + L 1 + N 3 + NEL 2 + &END BETA + &END BS + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/Cu2Cl6_45.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/Cu2Cl6_45.xyz &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-bs/cu2cl6_m3_std.inp b/tests/QS/regtest-bs/cu2cl6_m3_std.inp index e9722a5920..512da3e4c6 100644 --- a/tests/QS/regtest-bs/cu2cl6_m3_std.inp +++ b/tests/QS/regtest-bs/cu2cl6_m3_std.inp @@ -1,72 +1,73 @@ &GLOBAL - PROJECT cu2cl6_m3_std - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT cu2cl6_m3_std + RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS CHARGE -2 LSD MULTIPLICITY 3 + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - NGRIDS 4 CUTOFF 100 + NGRIDS 4 &END MGRID &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF EPS_SCF 1.0e-3 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS ATOMIC + &OT + ENERGY_GAP 0.001 + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF EPS_SCF 1.0E-3 MAX_SCF 1 - &END - &OT - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END OT + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS - &KIND Cu1 - ELEMENT Cu - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-BLYP-q11 - &END - &KIND Cu2 - ELEMENT Cu - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-BLYP-q11 - &END - &KIND Cl - BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-BLYP-q7 - GPW_TYPE - &END &CELL ABC 8 8 8 &END CELL + &KIND Cu1 + BASIS_SET DZVP-MOLOPT-SR-GTH + ELEMENT Cu + POTENTIAL GTH-BLYP-q11 + &END KIND + &KIND Cu2 + BASIS_SET DZVP-MOLOPT-SR-GTH + ELEMENT Cu + POTENTIAL GTH-BLYP-q11 + &END KIND + &KIND Cl + BASIS_SET DZVP-MOLOPT-GTH + GPW_TYPE + POTENTIAL GTH-BLYP-q7 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/Cu2Cl6_45.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/Cu2Cl6_45.xyz &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-bs/o2.inp b/tests/QS/regtest-bs/o2.inp index 2205417c38..74c658b06c 100644 --- a/tests/QS/regtest-bs/o2.inp +++ b/tests/QS/regtest-bs/o2.inp @@ -1,35 +1,36 @@ &GLOBAL - PROJECT o2 PRINT_LEVEL low + PROJECT o2 RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD QS &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD MULTIPLICITY 3 + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - NGRIDS 4 CUTOFF 100 + NGRIDS 4 &END MGRID &QS METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - MAX_SCF 10 EPS_SCF 1.0e-7 + MAX_SCF 10 + SCF_GUESS ATOMIC &OT + ENERGY_GAP 0.001 MINIMIZER DIIS PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 &END OT &OUTER_SCF - MAX_SCF 10 EPS_SCF 1.0e-7 - &END + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL BLYP @@ -37,17 +38,17 @@ &END XC &END DFT &SUBSYS - &KIND O - BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-BLYP-q6 -# MAGNETIZATION 1.0 - &END &CELL ABC 8 8 8 &END CELL &COORD - O 0.0 0.0 0.0 - O 1.2 0.0 0.0 - &END + O 0.0 0.0 0.0 + O 1.2 0.0 0.0 + &END COORD + &KIND O + BASIS_SET DZVP-MOLOPT-GTH + POTENTIAL GTH-BLYP-q6 + # MAGNETIZATION 1.0 + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-1/water-cdft-1.inp b/tests/QS/regtest-cdft-1/water-cdft-1.inp index 6b63ab75c4..71b327cc94 100644 --- a/tests/QS/regtest-cdft-1/water-cdft-1.inp +++ b/tests/QS/regtest-cdft-1/water-cdft-1.inp @@ -2,35 +2,27 @@ @SET WFN_FILE water-noconstraint-1_0.wfn @SET PROJECT_NAME water-cdft-1 @SET WRITE_WFN 0 - @SET BECKE_ACTIVE TRUE @SET BECKE_TARGET 8.0 @SET BECKE_STR 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE FALSE @SET BECKE_USE_BOHR FALSE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE FALSE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP FALSE - @SET BECKE_IN_MEMORY FALSE - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD QS - @include dft-common-params.inc - @include subsys.inc +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-1/water-cdft-2.inp b/tests/QS/regtest-cdft-1/water-cdft-2.inp index 24c67e4e63..4d25351bd8 100644 --- a/tests/QS/regtest-cdft-1/water-cdft-2.inp +++ b/tests/QS/regtest-cdft-1/water-cdft-2.inp @@ -2,35 +2,27 @@ @SET WFN_FILE water-noconstraint-1_0.wfn @SET PROJECT_NAME water-cdft-2 @SET WRITE_WFN 0 - @SET BECKE_ACTIVE TRUE @SET BECKE_TARGET 8.0 @SET BECKE_STR 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE FALSE @SET BECKE_USE_BOHR FALSE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT TRUE - @SET BECKE_SHOULD_SKIP FALSE - @SET BECKE_IN_MEMORY FALSE - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD QS - @include dft-common-params.inc - @include subsys.inc +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-1/water-cdft-3.inp b/tests/QS/regtest-cdft-1/water-cdft-3.inp index e88050b8a9..9f0ba53f7d 100644 --- a/tests/QS/regtest-cdft-1/water-cdft-3.inp +++ b/tests/QS/regtest-cdft-1/water-cdft-3.inp @@ -2,35 +2,27 @@ @SET WFN_FILE water-noconstraint-1_0.wfn @SET PROJECT_NAME water-cdft-3 @SET WRITE_WFN 0 - @SET BECKE_ACTIVE TRUE @SET BECKE_TARGET 8.0 @SET BECKE_STR 0.0 - @SET BECKE_GLOBAL_CUTOFF FALSE @SET BECKE_CUTOFF_ELEMENT TRUE - @SET BECKE_ADJUST_SIZE FALSE @SET BECKE_USE_BOHR FALSE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP FALSE - @SET BECKE_IN_MEMORY FALSE - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD QS - @include dft-common-params.inc - @include subsys.inc +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-1/water-cdft-4.inp b/tests/QS/regtest-cdft-1/water-cdft-4.inp index 45a87ec450..f82e3288d4 100644 --- a/tests/QS/regtest-cdft-1/water-cdft-4.inp +++ b/tests/QS/regtest-cdft-1/water-cdft-4.inp @@ -2,35 +2,27 @@ @SET WFN_FILE water-noconstraint-1_0.wfn @SET PROJECT_NAME water-cdft-4 @SET WRITE_WFN 0 - @SET BECKE_ACTIVE TRUE @SET BECKE_TARGET 8.0 @SET BECKE_STR 0.0 - @SET BECKE_GLOBAL_CUTOFF FALSE @SET BECKE_CUTOFF_ELEMENT TRUE - @SET BECKE_ADJUST_SIZE TRUE @SET BECKE_USE_BOHR FALSE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP FALSE - @SET BECKE_IN_MEMORY FALSE - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD QS - @include dft-common-params.inc - @include subsys.inc +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-1/water-cdft-5.inp b/tests/QS/regtest-cdft-1/water-cdft-5.inp index 372ba64717..127f878b82 100644 --- a/tests/QS/regtest-cdft-1/water-cdft-5.inp +++ b/tests/QS/regtest-cdft-1/water-cdft-5.inp @@ -2,35 +2,27 @@ @SET WFN_FILE water-noconstraint-1_0.wfn @SET PROJECT_NAME water-cdft-5 @SET WRITE_WFN 0 - @SET BECKE_ACTIVE TRUE @SET BECKE_TARGET 8.0 @SET BECKE_STR 0.0 - @SET BECKE_GLOBAL_CUTOFF FALSE @SET BECKE_CUTOFF_ELEMENT TRUE - @SET BECKE_ADJUST_SIZE TRUE @SET BECKE_USE_BOHR FALSE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY FALSE - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD QS - @include dft-common-params.inc - @include subsys.inc +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-1/water-cdft-6.inp b/tests/QS/regtest-cdft-1/water-cdft-6.inp index cb30aabd74..86be838624 100644 --- a/tests/QS/regtest-cdft-1/water-cdft-6.inp +++ b/tests/QS/regtest-cdft-1/water-cdft-6.inp @@ -2,35 +2,27 @@ @SET WFN_FILE water-noconstraint-1_0.wfn @SET PROJECT_NAME water-cdft-6 @SET WRITE_WFN 0 - @SET BECKE_ACTIVE TRUE @SET BECKE_TARGET 8.0 @SET BECKE_STR 0.0 - @SET BECKE_GLOBAL_CUTOFF FALSE @SET BECKE_CUTOFF_ELEMENT TRUE - @SET BECKE_ADJUST_SIZE TRUE @SET BECKE_USE_BOHR FALSE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE SINGLE @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY FALSE - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD QS - @include dft-common-params.inc - @include subsys.inc +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-1/water-cdft-7.inp b/tests/QS/regtest-cdft-1/water-cdft-7.inp index 31a2c6b332..b867bd473b 100644 --- a/tests/QS/regtest-cdft-1/water-cdft-7.inp +++ b/tests/QS/regtest-cdft-1/water-cdft-7.inp @@ -2,35 +2,27 @@ @SET WFN_FILE water-noconstraint-1_0.wfn @SET PROJECT_NAME water-cdft-7 @SET WRITE_WFN 0 - @SET BECKE_ACTIVE TRUE @SET BECKE_TARGET 8.0 @SET BECKE_STR 0.0 - @SET BECKE_GLOBAL_CUTOFF FALSE @SET BECKE_CUTOFF_ELEMENT TRUE - @SET BECKE_ADJUST_SIZE TRUE @SET BECKE_USE_BOHR FALSE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE COVALENT @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY FALSE - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD QS - @include dft-common-params.inc - @include subsys.inc +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-1/water-cdft-8.inp b/tests/QS/regtest-cdft-1/water-cdft-8.inp index 56ca250193..4456d7f164 100644 --- a/tests/QS/regtest-cdft-1/water-cdft-8.inp +++ b/tests/QS/regtest-cdft-1/water-cdft-8.inp @@ -2,35 +2,27 @@ @SET WFN_FILE water-noconstraint-1_0.wfn @SET PROJECT_NAME water-cdft-8 @SET WRITE_WFN 0 - @SET BECKE_ACTIVE TRUE @SET BECKE_TARGET 8.0 @SET BECKE_STR 0.0 - @SET BECKE_GLOBAL_CUTOFF FALSE @SET BECKE_CUTOFF_ELEMENT TRUE - @SET BECKE_ADJUST_SIZE TRUE @SET BECKE_USE_BOHR TRUE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE USER @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY FALSE - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD QS - @include dft-common-params.inc - @include subsys.inc +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-1/water-cdft-9.inp b/tests/QS/regtest-cdft-1/water-cdft-9.inp index 625adf6424..b01902b3c8 100644 --- a/tests/QS/regtest-cdft-1/water-cdft-9.inp +++ b/tests/QS/regtest-cdft-1/water-cdft-9.inp @@ -2,35 +2,27 @@ @SET WFN_FILE water-noconstraint-1_0.wfn @SET PROJECT_NAME water-cdft-9 @SET WRITE_WFN 0 - @SET BECKE_ACTIVE TRUE @SET BECKE_TARGET 8.0 @SET BECKE_STR 0.0 - @SET BECKE_GLOBAL_CUTOFF FALSE @SET BECKE_CUTOFF_ELEMENT TRUE - @SET BECKE_ADJUST_SIZE TRUE @SET BECKE_USE_BOHR FALSE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP FALSE - @SET BECKE_IN_MEMORY FALSE - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD QS - @include dft-common-params-gapw.inc - @include subsys-gapw.inc +@include dft-common-params-gapw.inc +@include subsys-gapw.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-1/water-noconstraint.inp b/tests/QS/regtest-cdft-1/water-noconstraint.inp index 9a15641244..6b9e8a6dbd 100644 --- a/tests/QS/regtest-cdft-1/water-noconstraint.inp +++ b/tests/QS/regtest-cdft-1/water-noconstraint.inp @@ -1,34 +1,26 @@ @SET RESTART_WFN FALSE @SET PROJECT_NAME water-noconstraint @SET WRITE_WFN 1 - @SET BECKE_ACTIVE FALSE @SET BECKE_TARGET 8.0 @SET BECKE_STR 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE FALSE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE FALSE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP FALSE - @SET BECKE_IN_MEMORY FALSE - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD QS - @include dft-common-params.inc - @include subsys.inc +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-2/H-noconstraint.inp b/tests/QS/regtest-cdft-2/H-noconstraint.inp index bd36a41954..4e3d8876e4 100644 --- a/tests/QS/regtest-cdft-2/H-noconstraint.inp +++ b/tests/QS/regtest-cdft-2/H-noconstraint.inp @@ -5,7 +5,6 @@ @SET CHARGE 0 @SET WRITE_CUBE TRUE @SET XYZFILE H.xyz - @SET BECKE_ACTIVE FALSE @SET BECKE_FRAGMENT FALSE @SET BECKE_FRAGMENT_SPIN FALSE @@ -16,30 +15,23 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE FALSE - @SET BECKE_ATOMIC_CHARGES FALSE - @SET BECKE_CAVITY_CONFINE FALSE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP FALSE - @SET BECKE_IN_MEMORY FALSE - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD QS - @include dft-common-params.inc - @include subsys.inc +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-2/He+-noconstraint.inp b/tests/QS/regtest-cdft-2/He+-noconstraint.inp index 4ff6bf60ad..77fef362da 100644 --- a/tests/QS/regtest-cdft-2/He+-noconstraint.inp +++ b/tests/QS/regtest-cdft-2/He+-noconstraint.inp @@ -5,7 +5,6 @@ @SET CHARGE 1 @SET WRITE_CUBE TRUE @SET XYZFILE He.xyz - @SET BECKE_ACTIVE FALSE @SET BECKE_FRAGMENT FALSE @SET BECKE_FRAGMENT_SPIN FALSE @@ -16,30 +15,23 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE FALSE - @SET BECKE_ATOMIC_CHARGES FALSE - @SET BECKE_CAVITY_CONFINE FALSE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP FALSE - @SET BECKE_IN_MEMORY FALSE - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD QS - @include dft-common-params.inc - @include subsys.inc +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-2/HeH-cdft-1.inp b/tests/QS/regtest-cdft-2/HeH-cdft-1.inp index bcc9db902f..568e3be412 100644 --- a/tests/QS/regtest-cdft-2/HeH-cdft-1.inp +++ b/tests/QS/regtest-cdft-2/HeH-cdft-1.inp @@ -5,7 +5,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET BECKE_FRAGMENT_SPIN FALSE @@ -16,33 +15,26 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE FALSE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SL &END GLOBAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @include dft-common-params.inc - @include subsys.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-2/HeH-cdft-10.inp b/tests/QS/regtest-cdft-2/HeH-cdft-10.inp index 865ae86cf3..0eb0ef487f 100644 --- a/tests/QS/regtest-cdft-2/HeH-cdft-10.inp +++ b/tests/QS/regtest-cdft-2/HeH-cdft-10.inp @@ -5,34 +5,26 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT TRUE @SET MAX_SCF 0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD QS - @include dft-common-params-twoconstraints.inc - @include subsys.inc +@include dft-common-params-twoconstraints.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-2/HeH-cdft-2.inp b/tests/QS/regtest-cdft-2/HeH-cdft-2.inp index 90ca653dfc..9d814c3259 100644 --- a/tests/QS/regtest-cdft-2/HeH-cdft-2.inp +++ b/tests/QS/regtest-cdft-2/HeH-cdft-2.inp @@ -5,7 +5,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT TRUE @SET BECKE_FRAGMENT_SPIN FALSE @@ -16,33 +15,26 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE FALSE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SL &END GLOBAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @include dft-common-params.inc - @include subsys.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-2/HeH-cdft-3.inp b/tests/QS/regtest-cdft-2/HeH-cdft-3.inp index 481b678b64..9e4dc7536e 100644 --- a/tests/QS/regtest-cdft-2/HeH-cdft-3.inp +++ b/tests/QS/regtest-cdft-2/HeH-cdft-3.inp @@ -5,7 +5,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET BECKE_FRAGMENT_SPIN FALSE @@ -16,33 +15,26 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SL &END GLOBAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @include dft-common-params.inc - @include subsys.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-2/HeH-cdft-4.inp b/tests/QS/regtest-cdft-2/HeH-cdft-4.inp index 95bae13a47..947846264e 100644 --- a/tests/QS/regtest-cdft-2/HeH-cdft-4.inp +++ b/tests/QS/regtest-cdft-2/HeH-cdft-4.inp @@ -5,7 +5,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT TRUE @SET BECKE_FRAGMENT_SPIN FALSE @@ -16,33 +15,26 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SL &END GLOBAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @include dft-common-params.inc - @include subsys.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-2/HeH-cdft-5.inp b/tests/QS/regtest-cdft-2/HeH-cdft-5.inp index 88bb1aff73..e6906b7047 100644 --- a/tests/QS/regtest-cdft-2/HeH-cdft-5.inp +++ b/tests/QS/regtest-cdft-2/HeH-cdft-5.inp @@ -5,7 +5,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET BECKE_FRAGMENT_SPIN FALSE @@ -16,32 +15,25 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE FALSE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP FALSE - @SET BECKE_IN_MEMORY FALSE - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY_FORCE - PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @include dft-common-params.inc - @include subsys.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-2/HeH-cdft-6.inp b/tests/QS/regtest-cdft-2/HeH-cdft-6.inp index 023cd040a4..41cd12be21 100644 --- a/tests/QS/regtest-cdft-2/HeH-cdft-6.inp +++ b/tests/QS/regtest-cdft-2/HeH-cdft-6.inp @@ -5,7 +5,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET BECKE_FRAGMENT_SPIN FALSE @@ -16,32 +15,25 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP FALSE - @SET BECKE_IN_MEMORY FALSE - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY_FORCE - PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @include dft-common-params.inc - @include subsys.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-2/HeH-cdft-7.inp b/tests/QS/regtest-cdft-2/HeH-cdft-7.inp index 3a38494d82..4927786fdb 100644 --- a/tests/QS/regtest-cdft-2/HeH-cdft-7.inp +++ b/tests/QS/regtest-cdft-2/HeH-cdft-7.inp @@ -5,7 +5,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET BECKE_FRAGMENT_SPIN FALSE @@ -16,32 +15,25 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY_FORCE - PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @include dft-common-params.inc - @include subsys.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-2/HeH-cdft-8.inp b/tests/QS/regtest-cdft-2/HeH-cdft-8.inp index 849fc69e16..a32d339978 100644 --- a/tests/QS/regtest-cdft-2/HeH-cdft-8.inp +++ b/tests/QS/regtest-cdft-2/HeH-cdft-8.inp @@ -5,36 +5,28 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET BECKE_FRAGMENT_SPIN FALSE @SET MAX_SCF 0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SL &END GLOBAL &FORCE_EVAL METHOD QS - @include dft-common-params-twoconstraints.inc - @include subsys.inc +@include dft-common-params-twoconstraints.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-2/HeH-cdft-9.inp b/tests/QS/regtest-cdft-2/HeH-cdft-9.inp index bb9d50d55c..230f1f7db9 100644 --- a/tests/QS/regtest-cdft-2/HeH-cdft-9.inp +++ b/tests/QS/regtest-cdft-2/HeH-cdft-9.inp @@ -5,7 +5,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET BECKE_FRAGMENT_SPIN TRUE @@ -16,32 +15,25 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE FALSE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @include dft-common-params.inc - @include subsys.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-2/HeH-noconstraint.inp b/tests/QS/regtest-cdft-2/HeH-noconstraint.inp index b8d51665cd..48bcad20b9 100644 --- a/tests/QS/regtest-cdft-2/HeH-noconstraint.inp +++ b/tests/QS/regtest-cdft-2/HeH-noconstraint.inp @@ -5,7 +5,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE FALSE @SET BECKE_FRAGMENT FALSE @SET BECKE_FRAGMENT_SPIN FALSE @@ -16,31 +15,24 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE FALSE - @SET BECKE_ATOMIC_CHARGES FALSE - @SET BECKE_CAVITY_CONFINE FALSE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP FALSE - @SET BECKE_IN_MEMORY FALSE - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SL &END GLOBAL &FORCE_EVAL METHOD QS - @include dft-common-params.inc - @include subsys.inc +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-3-1/HeH-cdft-state-1.inp b/tests/QS/regtest-cdft-3-1/HeH-cdft-state-1.inp index be99b9d66f..c5c59010fa 100644 --- a/tests/QS/regtest-cdft-3-1/HeH-cdft-state-1.inp +++ b/tests/QS/regtest-cdft-3-1/HeH-cdft-state-1.inp @@ -5,7 +5,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 5 @@ -17,34 +16,27 @@ @SET BECKE_TARGET_2 -2.0 @SET BECKE_STR_2 0.0 @SET BECKE_INC_FILE_2 becke_qs_reversed.inc - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP FALSE - @SET BECKE_IN_MEMORY FALSE - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SL &END GLOBAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @SET BECKE_INC ${BECKE_INC_FILE_1} - @include dft-common-params.inc - @include subsys.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@SET BECKE_INC ${BECKE_INC_FILE_1} +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-3-1/HeH-cdft-state-2-reversed.inp b/tests/QS/regtest-cdft-3-1/HeH-cdft-state-2-reversed.inp index 1933e97965..28c6cbebf2 100644 --- a/tests/QS/regtest-cdft-3-1/HeH-cdft-state-2-reversed.inp +++ b/tests/QS/regtest-cdft-3-1/HeH-cdft-state-2-reversed.inp @@ -5,7 +5,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 5 @@ -17,34 +16,27 @@ @SET BECKE_TARGET_2 -2.0 @SET BECKE_STR_2 0.0 @SET BECKE_INC_FILE_2 becke_qs_reversed.inc - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP FALSE - @SET BECKE_IN_MEMORY FALSE - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SL &END GLOBAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_2} - @SET BECKE_TARGET ${BECKE_TARGET_2} - @SET BECKE_INC ${BECKE_INC_FILE_2} - @include dft-common-params.inc - @include subsys.inc +@SET BECKE_STR ${BECKE_STR_2} +@SET BECKE_TARGET ${BECKE_TARGET_2} +@SET BECKE_INC ${BECKE_INC_FILE_2} +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-3-1/HeH-mixed-cdft-reversed-1.inp b/tests/QS/regtest-cdft-3-1/HeH-mixed-cdft-reversed-1.inp index 7a5ad80479..722969be40 100644 --- a/tests/QS/regtest-cdft-3-1/HeH-mixed-cdft-reversed-1.inp +++ b/tests/QS/regtest-cdft-3-1/HeH-mixed-cdft-reversed-1.inp @@ -7,7 +7,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 5 @@ -19,88 +18,80 @@ @SET BECKE_TARGET_2 -2.0 @SET BECKE_STR_2 1.007327782392 @SET BECKE_INC_FILE_2 becke_qs_reversed.inc - @SET BECKE_GLOBAL_CUTOFF FALSE @SET BECKE_CUTOFF_ELEMENT TRUE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES FALSE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - @SET USE_DLB FALSE @SET COMPUTE_METRIC TRUE @SET WFN_OVERLAP_METHOD TRUE - @SET NGROUPS 1 - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SL &END GLOBAL &MULTIPLE_FORCE_EVALS FORCE_EVAL_ORDER 2 3 MULTIPLE_SUBSYS F -&END +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL METHOD MIXED &MIXED MIXING_TYPE MIXED_CDFT - NGROUPS ${NGROUPS} + NGROUPS ${NGROUPS} &MIXED_CDFT LAMBDA 1.0 COUPLING 1 - @IF ( ${USE_DLB} == TRUE ) - ! Defaults to FALSE - DLB TRUE - LOAD_SCALE 2 - MORE_WORK 0 - VERY_OVERLOADED 15 - @ENDIF - @IF ( ${COMPUTE_METRIC} == TRUE ) - ! Defaults to FALSE - METRIC TRUE - @ENDIF - @IF ( ${WFN_OVERLAP_METHOD} == TRUE ) - ! Defaults to FALSE - WFN_OVERLAP TRUE - WFN_RESTART_FILE_NAME HeH-noconstraint-1_0.wfn - @ENDIF +@IF ( ${USE_DLB} == TRUE ) + ! Defaults to FALSE + DLB TRUE + LOAD_SCALE 2 + MORE_WORK 0 + VERY_OVERLOADED 15 +@ENDIF +@IF ( ${COMPUTE_METRIC} == TRUE ) + ! Defaults to FALSE + METRIC TRUE +@ENDIF +@IF ( ${WFN_OVERLAP_METHOD} == TRUE ) + ! Defaults to FALSE + WFN_OVERLAP TRUE + WFN_RESTART_FILE_NAME HeH-noconstraint-1_0.wfn +@ENDIF &END MIXED_CDFT &PRINT &PROGRAM_RUN_INFO - &END + &END PROGRAM_RUN_INFO &END PRINT &END MIXED - @include subsys.inc +@include subsys.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @SET PROJECT_NAME ${NAME}-state-1 - @SET WFN_FILE ${WFN_FILE_1} - @SET BECKE_INC ${BECKE_INC_FILE_1} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@SET PROJECT_NAME ${NAME}-state-1 +@SET WFN_FILE ${WFN_FILE_1} +@SET BECKE_INC ${BECKE_INC_FILE_1} +@include dft-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_2} - @SET BECKE_TARGET ${BECKE_TARGET_2} - @SET PROJECT_NAME ${NAME}-state-2 - @SET WFN_FILE ${WFN_FILE_2} - @SET BECKE_INC ${BECKE_INC_FILE_2} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_2} +@SET BECKE_TARGET ${BECKE_TARGET_2} +@SET PROJECT_NAME ${NAME}-state-2 +@SET WFN_FILE ${WFN_FILE_2} +@SET BECKE_INC ${BECKE_INC_FILE_2} +@include dft-common-params.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-3-1/HeH-noconstraint.inp b/tests/QS/regtest-cdft-3-1/HeH-noconstraint.inp index 45cfed3994..efe8e558a3 100644 --- a/tests/QS/regtest-cdft-3-1/HeH-noconstraint.inp +++ b/tests/QS/regtest-cdft-3-1/HeH-noconstraint.inp @@ -5,7 +5,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE FALSE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 0 @@ -15,31 +14,24 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE FALSE - @SET BECKE_ATOMIC_CHARGES FALSE - @SET BECKE_CAVITY_CONFINE FALSE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP FALSE - @SET BECKE_IN_MEMORY FALSE - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SL &END GLOBAL &FORCE_EVAL METHOD QS - @include dft-common-params.inc - @include subsys.inc +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-3/HeH-cdft-state-1.inp b/tests/QS/regtest-cdft-3/HeH-cdft-state-1.inp index 4d0be5c260..799f48aa56 100644 --- a/tests/QS/regtest-cdft-3/HeH-cdft-state-1.inp +++ b/tests/QS/regtest-cdft-3/HeH-cdft-state-1.inp @@ -5,7 +5,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 5 @@ -15,33 +14,26 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP FALSE - @SET BECKE_IN_MEMORY FALSE - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SL &END GLOBAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @include dft-common-params.inc - @include subsys.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-3/HeH-cdft-state-2.inp b/tests/QS/regtest-cdft-3/HeH-cdft-state-2.inp index 22c4cfb216..19d3e88ae5 100644 --- a/tests/QS/regtest-cdft-3/HeH-cdft-state-2.inp +++ b/tests/QS/regtest-cdft-3/HeH-cdft-state-2.inp @@ -5,7 +5,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 5 @@ -15,33 +14,26 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP FALSE - @SET BECKE_IN_MEMORY FALSE - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SL &END GLOBAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_2} - @SET BECKE_TARGET ${BECKE_TARGET_2} - @include dft-common-params.inc - @include subsys.inc +@SET BECKE_STR ${BECKE_STR_2} +@SET BECKE_TARGET ${BECKE_TARGET_2} +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-1.inp b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-1.inp index 6415edb0af..083e5c5938 100644 --- a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-1.inp +++ b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-1.inp @@ -7,7 +7,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 5 @@ -17,87 +16,79 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 -1.007327782392 - @SET BECKE_GLOBAL_CUTOFF FALSE @SET BECKE_CUTOFF_ELEMENT TRUE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES FALSE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - @SET USE_DLB FALSE @SET COMPUTE_METRIC FALSE @SET WFN_OVERLAP_METHOD FALSE - @SET NGROUPS 2 - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SL &END GLOBAL &MULTIPLE_FORCE_EVALS FORCE_EVAL_ORDER 2 3 MULTIPLE_SUBSYS F -&END +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL METHOD MIXED &MIXED MIXING_TYPE MIXED_CDFT - NGROUPS ${NGROUPS} + NGROUPS ${NGROUPS} &MIXED_CDFT LAMBDA 1.0 COUPLING 1 PARALLEL_BUILD TRUE - @IF ( ${USE_DLB} == TRUE ) - ! Defaults to FALSE - DLB TRUE - LOAD_SCALE 2 - MORE_WORK 0 - VERY_OVERLOADED 15 - @ENDIF - @IF ( ${COMPUTE_METRIC} == TRUE ) - ! Defaults to FALSE - METRIC TRUE - @ENDIF - @IF ( ${WFN_OVERLAP_METHOD} == TRUE ) - ! Defaults to FALSE - WFN_OVERLAP TRUE - WFN_RESTART_FILE_NAME HeH-noconstraint-1_0.wfn - @ENDIF +@IF ( ${USE_DLB} == TRUE ) + ! Defaults to FALSE + DLB TRUE + LOAD_SCALE 2 + MORE_WORK 0 + VERY_OVERLOADED 15 +@ENDIF +@IF ( ${COMPUTE_METRIC} == TRUE ) + ! Defaults to FALSE + METRIC TRUE +@ENDIF +@IF ( ${WFN_OVERLAP_METHOD} == TRUE ) + ! Defaults to FALSE + WFN_OVERLAP TRUE + WFN_RESTART_FILE_NAME HeH-noconstraint-1_0.wfn +@ENDIF &END MIXED_CDFT &PRINT &PROGRAM_RUN_INFO - &END + &END PROGRAM_RUN_INFO &END PRINT &END MIXED - @include subsys.inc +@include subsys.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @SET PROJECT_NAME ${NAME}-state-1 - @SET WFN_FILE ${WFN_FILE_1} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@SET PROJECT_NAME ${NAME}-state-1 +@SET WFN_FILE ${WFN_FILE_1} +@include dft-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_2} - @SET BECKE_TARGET ${BECKE_TARGET_2} - @SET PROJECT_NAME ${NAME}-state-2 - @SET WFN_FILE ${WFN_FILE_2} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_2} +@SET BECKE_TARGET ${BECKE_TARGET_2} +@SET PROJECT_NAME ${NAME}-state-2 +@SET WFN_FILE ${WFN_FILE_2} +@include dft-common-params.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-10.inp b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-10.inp index e9419af20b..81b43bc3a8 100644 --- a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-10.inp +++ b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-10.inp @@ -7,7 +7,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 5 @@ -17,43 +16,35 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 -1.007327782392 - @SET BECKE_GLOBAL_CUTOFF FALSE @SET BECKE_CUTOFF_ELEMENT TRUE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES FALSE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - @SET USE_DLB FALSE @SET COMPUTE_METRIC FALSE @SET WFN_OVERLAP_METHOD FALSE - @SET NGROUPS 1 - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE MD - PRINT_LEVEL MEDIUM &TIMINGS THRESHOLD 0.001 - &END - PREFERRED_DIAG_LIBRARY SL + &END TIMINGS &END GLOBAL + &MOTION &MD ENSEMBLE NVT STEPS 2 - TIMESTEP 0.5 TEMPERATURE 300 + TIMESTEP 0.5 &THERMOSTAT TYPE CSVR &END THERMOSTAT @@ -63,54 +54,55 @@ &MULTIPLE_FORCE_EVALS FORCE_EVAL_ORDER 2 3 MULTIPLE_SUBSYS F -&END +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL METHOD MIXED &MIXED MIXING_TYPE MIXED_CDFT - NGROUPS ${NGROUPS} + NGROUPS ${NGROUPS} &MIXED_CDFT LAMBDA 1.0 COUPLING 1 - @IF ( ${USE_DLB} == TRUE ) - ! Defaults to FALSE - DLB TRUE - LOAD_SCALE 2 - MORE_WORK 0 - VERY_OVERLOADED 15 - @ENDIF - @IF ( ${COMPUTE_METRIC} == TRUE ) - ! Defaults to FALSE - METRIC TRUE - @ENDIF - @IF ( ${WFN_OVERLAP_METHOD} == TRUE ) - ! Defaults to FALSE - WFN_OVERLAP TRUE - WFN_RESTART_FILE_NAME HeH-noconstraint-1_0.wfn - @ENDIF +@IF ( ${USE_DLB} == TRUE ) + ! Defaults to FALSE + DLB TRUE + LOAD_SCALE 2 + MORE_WORK 0 + VERY_OVERLOADED 15 +@ENDIF +@IF ( ${COMPUTE_METRIC} == TRUE ) + ! Defaults to FALSE + METRIC TRUE +@ENDIF +@IF ( ${WFN_OVERLAP_METHOD} == TRUE ) + ! Defaults to FALSE + WFN_OVERLAP TRUE + WFN_RESTART_FILE_NAME HeH-noconstraint-1_0.wfn +@ENDIF &END MIXED_CDFT &PRINT &PROGRAM_RUN_INFO - &END + &END PROGRAM_RUN_INFO &END PRINT &END MIXED - @include subsys.inc +@include subsys.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @SET PROJECT_NAME ${NAME}-state-1 - @SET WFN_FILE ${WFN_FILE_1} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@SET PROJECT_NAME ${NAME}-state-1 +@SET WFN_FILE ${WFN_FILE_1} +@include dft-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_2} - @SET BECKE_TARGET ${BECKE_TARGET_2} - @SET PROJECT_NAME ${NAME}-state-2 - @SET WFN_FILE ${WFN_FILE_2} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_2} +@SET BECKE_TARGET ${BECKE_TARGET_2} +@SET PROJECT_NAME ${NAME}-state-2 +@SET WFN_FILE ${WFN_FILE_2} +@include dft-common-params.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-11.inp b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-11.inp index 9553f3567d..30eac2c9ca 100644 --- a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-11.inp +++ b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-11.inp @@ -7,7 +7,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 5 @@ -17,88 +16,80 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 -1.007327782392 - @SET BECKE_GLOBAL_CUTOFF FALSE @SET BECKE_CUTOFF_ELEMENT TRUE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES FALSE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - @SET USE_DLB FALSE @SET COMPUTE_METRIC TRUE @SET WFN_OVERLAP_METHOD FALSE - @SET NGROUPS 2 - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SL &END GLOBAL &MULTIPLE_FORCE_EVALS FORCE_EVAL_ORDER 2 3 MULTIPLE_SUBSYS F -&END +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL METHOD MIXED &MIXED MIXING_TYPE MIXED_CDFT - NGROUPS ${NGROUPS} + NGROUPS ${NGROUPS} &MIXED_CDFT LAMBDA 1.0 COUPLING 1 LOWDIN TRUE PARALLEL_BUILD TRUE - @IF ( ${USE_DLB} == TRUE ) - ! Defaults to FALSE - DLB TRUE - LOAD_SCALE 2 - MORE_WORK 0 - VERY_OVERLOADED 15 - @ENDIF - @IF ( ${COMPUTE_METRIC} == TRUE ) - ! Defaults to FALSE - METRIC TRUE - @ENDIF - @IF ( ${WFN_OVERLAP_METHOD} == TRUE ) - ! Defaults to FALSE - WFN_OVERLAP TRUE - WFN_RESTART_FILE_NAME HeH-noconstraint-1_0.wfn - @ENDIF +@IF ( ${USE_DLB} == TRUE ) + ! Defaults to FALSE + DLB TRUE + LOAD_SCALE 2 + MORE_WORK 0 + VERY_OVERLOADED 15 +@ENDIF +@IF ( ${COMPUTE_METRIC} == TRUE ) + ! Defaults to FALSE + METRIC TRUE +@ENDIF +@IF ( ${WFN_OVERLAP_METHOD} == TRUE ) + ! Defaults to FALSE + WFN_OVERLAP TRUE + WFN_RESTART_FILE_NAME HeH-noconstraint-1_0.wfn +@ENDIF &END MIXED_CDFT &PRINT &PROGRAM_RUN_INFO - &END + &END PROGRAM_RUN_INFO &END PRINT &END MIXED - @include subsys.inc +@include subsys.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @SET PROJECT_NAME ${NAME}-state-1 - @SET WFN_FILE ${WFN_FILE_1} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@SET PROJECT_NAME ${NAME}-state-1 +@SET WFN_FILE ${WFN_FILE_1} +@include dft-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_2} - @SET BECKE_TARGET ${BECKE_TARGET_2} - @SET PROJECT_NAME ${NAME}-state-2 - @SET WFN_FILE ${WFN_FILE_2} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_2} +@SET BECKE_TARGET ${BECKE_TARGET_2} +@SET PROJECT_NAME ${NAME}-state-2 +@SET WFN_FILE ${WFN_FILE_2} +@include dft-common-params.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-12.inp b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-12.inp index 1307fd6c11..8d56540f13 100644 --- a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-12.inp +++ b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-12.inp @@ -7,7 +7,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 5 @@ -17,88 +16,80 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 -1.007327782392 - @SET BECKE_GLOBAL_CUTOFF FALSE @SET BECKE_CUTOFF_ELEMENT TRUE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES FALSE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - @SET USE_DLB FALSE @SET COMPUTE_METRIC TRUE @SET WFN_OVERLAP_METHOD FALSE - @SET NGROUPS 2 - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SL &END GLOBAL &MULTIPLE_FORCE_EVALS FORCE_EVAL_ORDER 2 3 MULTIPLE_SUBSYS F -&END +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL METHOD MIXED &MIXED MIXING_TYPE MIXED_CDFT - NGROUPS ${NGROUPS} + NGROUPS ${NGROUPS} &MIXED_CDFT LAMBDA 1.0 COUPLING 1 CI TRUE PARALLEL_BUILD TRUE - @IF ( ${USE_DLB} == TRUE ) - ! Defaults to FALSE - DLB TRUE - LOAD_SCALE 2 - MORE_WORK 0 - VERY_OVERLOADED 15 - @ENDIF - @IF ( ${COMPUTE_METRIC} == TRUE ) - ! Defaults to FALSE - METRIC TRUE - @ENDIF - @IF ( ${WFN_OVERLAP_METHOD} == TRUE ) - ! Defaults to FALSE - WFN_OVERLAP TRUE - WFN_RESTART_FILE_NAME HeH-noconstraint-1_0.wfn - @ENDIF +@IF ( ${USE_DLB} == TRUE ) + ! Defaults to FALSE + DLB TRUE + LOAD_SCALE 2 + MORE_WORK 0 + VERY_OVERLOADED 15 +@ENDIF +@IF ( ${COMPUTE_METRIC} == TRUE ) + ! Defaults to FALSE + METRIC TRUE +@ENDIF +@IF ( ${WFN_OVERLAP_METHOD} == TRUE ) + ! Defaults to FALSE + WFN_OVERLAP TRUE + WFN_RESTART_FILE_NAME HeH-noconstraint-1_0.wfn +@ENDIF &END MIXED_CDFT &PRINT &PROGRAM_RUN_INFO - &END + &END PROGRAM_RUN_INFO &END PRINT &END MIXED - @include subsys.inc +@include subsys.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @SET PROJECT_NAME ${NAME}-state-1 - @SET WFN_FILE ${WFN_FILE_1} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@SET PROJECT_NAME ${NAME}-state-1 +@SET WFN_FILE ${WFN_FILE_1} +@include dft-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_2} - @SET BECKE_TARGET ${BECKE_TARGET_2} - @SET PROJECT_NAME ${NAME}-state-2 - @SET WFN_FILE ${WFN_FILE_2} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_2} +@SET BECKE_TARGET ${BECKE_TARGET_2} +@SET PROJECT_NAME ${NAME}-state-2 +@SET WFN_FILE ${WFN_FILE_2} +@include dft-common-params.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-13.inp b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-13.inp index a13fc888ac..55e0f2b06c 100644 --- a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-13.inp +++ b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-13.inp @@ -7,7 +7,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 5 @@ -17,87 +16,79 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 -1.007327782392 - @SET BECKE_GLOBAL_CUTOFF FALSE @SET BECKE_CUTOFF_ELEMENT TRUE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES FALSE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - @SET USE_DLB FALSE @SET COMPUTE_METRIC TRUE @SET WFN_OVERLAP_METHOD FALSE - @SET NGROUPS 1 - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SL &END GLOBAL &MULTIPLE_FORCE_EVALS FORCE_EVAL_ORDER 2 3 MULTIPLE_SUBSYS F -&END +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL METHOD MIXED &MIXED MIXING_TYPE MIXED_CDFT - NGROUPS ${NGROUPS} + NGROUPS ${NGROUPS} &MIXED_CDFT LAMBDA 1.0 COUPLING 1 CI TRUE - @IF ( ${USE_DLB} == TRUE ) - ! Defaults to FALSE - DLB TRUE - LOAD_SCALE 2 - MORE_WORK 0 - VERY_OVERLOADED 15 - @ENDIF - @IF ( ${COMPUTE_METRIC} == TRUE ) - ! Defaults to FALSE - METRIC TRUE - @ENDIF - @IF ( ${WFN_OVERLAP_METHOD} == TRUE ) - ! Defaults to FALSE - WFN_OVERLAP TRUE - WFN_RESTART_FILE_NAME HeH-noconstraint-1_0.wfn - @ENDIF +@IF ( ${USE_DLB} == TRUE ) + ! Defaults to FALSE + DLB TRUE + LOAD_SCALE 2 + MORE_WORK 0 + VERY_OVERLOADED 15 +@ENDIF +@IF ( ${COMPUTE_METRIC} == TRUE ) + ! Defaults to FALSE + METRIC TRUE +@ENDIF +@IF ( ${WFN_OVERLAP_METHOD} == TRUE ) + ! Defaults to FALSE + WFN_OVERLAP TRUE + WFN_RESTART_FILE_NAME HeH-noconstraint-1_0.wfn +@ENDIF &END MIXED_CDFT &PRINT &PROGRAM_RUN_INFO - &END + &END PROGRAM_RUN_INFO &END PRINT &END MIXED - @include subsys.inc +@include subsys.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @SET PROJECT_NAME ${NAME}-state-1 - @SET WFN_FILE ${WFN_FILE_1} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@SET PROJECT_NAME ${NAME}-state-1 +@SET WFN_FILE ${WFN_FILE_1} +@include dft-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_2} - @SET BECKE_TARGET ${BECKE_TARGET_2} - @SET PROJECT_NAME ${NAME}-state-2 - @SET WFN_FILE ${WFN_FILE_2} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_2} +@SET BECKE_TARGET ${BECKE_TARGET_2} +@SET PROJECT_NAME ${NAME}-state-2 +@SET WFN_FILE ${WFN_FILE_2} +@include dft-common-params.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-14.inp b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-14.inp index e0ed8f4758..57bc529326 100644 --- a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-14.inp +++ b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-14.inp @@ -7,7 +7,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 5 @@ -17,96 +16,88 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 -1.007327782392 - @SET BECKE_GLOBAL_CUTOFF FALSE @SET BECKE_CUTOFF_ELEMENT TRUE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES FALSE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - @SET USE_DLB FALSE @SET COMPUTE_METRIC TRUE @SET WFN_OVERLAP_METHOD TRUE - @SET NGROUPS 1 - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SL &END GLOBAL &MULTIPLE_FORCE_EVALS FORCE_EVAL_ORDER 2 3 4 MULTIPLE_SUBSYS F -&END +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL METHOD MIXED &MIXED MIXING_TYPE MIXED_CDFT - NGROUPS ${NGROUPS} + NGROUPS ${NGROUPS} &MIXED_CDFT LAMBDA 1.0 COUPLING 1 NONORTHOGONAL_COUPLING TRUE - @IF ( ${USE_DLB} == TRUE ) - ! Defaults to FALSE - DLB TRUE - LOAD_SCALE 2 - MORE_WORK 0 - VERY_OVERLOADED 15 - @ENDIF - @IF ( ${COMPUTE_METRIC} == TRUE ) - ! Defaults to FALSE - METRIC TRUE - @ENDIF - @IF ( ${WFN_OVERLAP_METHOD} == TRUE ) - ! Defaults to FALSE - WFN_OVERLAP TRUE - WFN_RESTART_FILE_NAME HeH-noconstraint-1_0.wfn - @ENDIF +@IF ( ${USE_DLB} == TRUE ) + ! Defaults to FALSE + DLB TRUE + LOAD_SCALE 2 + MORE_WORK 0 + VERY_OVERLOADED 15 +@ENDIF +@IF ( ${COMPUTE_METRIC} == TRUE ) + ! Defaults to FALSE + METRIC TRUE +@ENDIF +@IF ( ${WFN_OVERLAP_METHOD} == TRUE ) + ! Defaults to FALSE + WFN_OVERLAP TRUE + WFN_RESTART_FILE_NAME HeH-noconstraint-1_0.wfn +@ENDIF &END MIXED_CDFT &PRINT &PROGRAM_RUN_INFO - &END + &END PROGRAM_RUN_INFO &END PRINT &END MIXED - @include subsys.inc +@include subsys.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @SET PROJECT_NAME ${NAME}-state-1 - @SET WFN_FILE ${WFN_FILE_1} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@SET PROJECT_NAME ${NAME}-state-1 +@SET WFN_FILE ${WFN_FILE_1} +@include dft-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_2} - @SET BECKE_TARGET ${BECKE_TARGET_2} - @SET PROJECT_NAME ${NAME}-state-2 - @SET WFN_FILE ${WFN_FILE_2} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_2} +@SET BECKE_TARGET ${BECKE_TARGET_2} +@SET PROJECT_NAME ${NAME}-state-2 +@SET WFN_FILE ${WFN_FILE_2} +@include dft-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_2} - @SET BECKE_TARGET ${BECKE_TARGET_2} - @SET PROJECT_NAME ${NAME}-state-2-duplicate - @SET WFN_FILE ${WFN_FILE_2} - @include dft-common-params.inc -&END FORCE_EVAL \ No newline at end of file +@SET BECKE_STR ${BECKE_STR_2} +@SET BECKE_TARGET ${BECKE_TARGET_2} +@SET PROJECT_NAME ${NAME}-state-2-duplicate +@SET WFN_FILE ${WFN_FILE_2} +@include dft-common-params.inc +&END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-2.inp b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-2.inp index d705327ee3..96f4db212e 100644 --- a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-2.inp +++ b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-2.inp @@ -7,7 +7,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 5 @@ -17,87 +16,79 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 -1.007327782392 - @SET BECKE_GLOBAL_CUTOFF FALSE @SET BECKE_CUTOFF_ELEMENT TRUE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES FALSE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - @SET USE_DLB FALSE @SET COMPUTE_METRIC TRUE @SET WFN_OVERLAP_METHOD FALSE - @SET NGROUPS 2 - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SL &END GLOBAL &MULTIPLE_FORCE_EVALS FORCE_EVAL_ORDER 2 3 MULTIPLE_SUBSYS F -&END +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL METHOD MIXED &MIXED MIXING_TYPE MIXED_CDFT - NGROUPS ${NGROUPS} + NGROUPS ${NGROUPS} &MIXED_CDFT LAMBDA 1.0 COUPLING 1 PARALLEL_BUILD TRUE - @IF ( ${USE_DLB} == TRUE ) - ! Defaults to FALSE - DLB TRUE - LOAD_SCALE 2 - MORE_WORK 0 - VERY_OVERLOADED 15 - @ENDIF - @IF ( ${COMPUTE_METRIC} == TRUE ) - ! Defaults to FALSE - METRIC TRUE - @ENDIF - @IF ( ${WFN_OVERLAP_METHOD} == TRUE ) - ! Defaults to FALSE - WFN_OVERLAP TRUE - WFN_RESTART_FILE_NAME HeH-noconstraint-1_0.wfn - @ENDIF +@IF ( ${USE_DLB} == TRUE ) + ! Defaults to FALSE + DLB TRUE + LOAD_SCALE 2 + MORE_WORK 0 + VERY_OVERLOADED 15 +@ENDIF +@IF ( ${COMPUTE_METRIC} == TRUE ) + ! Defaults to FALSE + METRIC TRUE +@ENDIF +@IF ( ${WFN_OVERLAP_METHOD} == TRUE ) + ! Defaults to FALSE + WFN_OVERLAP TRUE + WFN_RESTART_FILE_NAME HeH-noconstraint-1_0.wfn +@ENDIF &END MIXED_CDFT &PRINT &PROGRAM_RUN_INFO - &END + &END PROGRAM_RUN_INFO &END PRINT &END MIXED - @include subsys.inc +@include subsys.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @SET PROJECT_NAME ${NAME}-state-1 - @SET WFN_FILE ${WFN_FILE_1} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@SET PROJECT_NAME ${NAME}-state-1 +@SET WFN_FILE ${WFN_FILE_1} +@include dft-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_2} - @SET BECKE_TARGET ${BECKE_TARGET_2} - @SET PROJECT_NAME ${NAME}-state-2 - @SET WFN_FILE ${WFN_FILE_2} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_2} +@SET BECKE_TARGET ${BECKE_TARGET_2} +@SET PROJECT_NAME ${NAME}-state-2 +@SET WFN_FILE ${WFN_FILE_2} +@include dft-common-params.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-3.inp b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-3.inp index 589f6286ce..de88039d01 100644 --- a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-3.inp +++ b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-3.inp @@ -7,7 +7,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 5 @@ -17,87 +16,79 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 -1.007327782392 - @SET BECKE_GLOBAL_CUTOFF FALSE @SET BECKE_CUTOFF_ELEMENT TRUE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES FALSE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - @SET USE_DLB FALSE @SET COMPUTE_METRIC FALSE @SET WFN_OVERLAP_METHOD TRUE - @SET NGROUPS 2 - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SL &END GLOBAL &MULTIPLE_FORCE_EVALS FORCE_EVAL_ORDER 2 3 MULTIPLE_SUBSYS F -&END +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL METHOD MIXED &MIXED MIXING_TYPE MIXED_CDFT - NGROUPS ${NGROUPS} + NGROUPS ${NGROUPS} &MIXED_CDFT LAMBDA 1.0 COUPLING 1 PARALLEL_BUILD TRUE - @IF ( ${USE_DLB} == TRUE ) - ! Defaults to FALSE - DLB TRUE - LOAD_SCALE 2 - MORE_WORK 0 - VERY_OVERLOADED 15 - @ENDIF - @IF ( ${COMPUTE_METRIC} == TRUE ) - ! Defaults to FALSE - METRIC TRUE - @ENDIF - @IF ( ${WFN_OVERLAP_METHOD} == TRUE ) - ! Defaults to FALSE - WFN_OVERLAP TRUE - WFN_RESTART_FILE_NAME HeH-noconstraint-1_0.wfn - @ENDIF +@IF ( ${USE_DLB} == TRUE ) + ! Defaults to FALSE + DLB TRUE + LOAD_SCALE 2 + MORE_WORK 0 + VERY_OVERLOADED 15 +@ENDIF +@IF ( ${COMPUTE_METRIC} == TRUE ) + ! Defaults to FALSE + METRIC TRUE +@ENDIF +@IF ( ${WFN_OVERLAP_METHOD} == TRUE ) + ! Defaults to FALSE + WFN_OVERLAP TRUE + WFN_RESTART_FILE_NAME HeH-noconstraint-1_0.wfn +@ENDIF &END MIXED_CDFT &PRINT &PROGRAM_RUN_INFO - &END + &END PROGRAM_RUN_INFO &END PRINT &END MIXED - @include subsys.inc +@include subsys.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @SET PROJECT_NAME ${NAME}-state-1 - @SET WFN_FILE ${WFN_FILE_1} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@SET PROJECT_NAME ${NAME}-state-1 +@SET WFN_FILE ${WFN_FILE_1} +@include dft-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_2} - @SET BECKE_TARGET ${BECKE_TARGET_2} - @SET PROJECT_NAME ${NAME}-state-2 - @SET WFN_FILE ${WFN_FILE_2} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_2} +@SET BECKE_TARGET ${BECKE_TARGET_2} +@SET PROJECT_NAME ${NAME}-state-2 +@SET WFN_FILE ${WFN_FILE_2} +@include dft-common-params.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-4.inp b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-4.inp index 9d748f15c3..bf48203bab 100644 --- a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-4.inp +++ b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-4.inp @@ -7,7 +7,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 5 @@ -17,90 +16,82 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 -1.007327782392 - @SET BECKE_GLOBAL_CUTOFF FALSE @SET BECKE_CUTOFF_ELEMENT TRUE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES FALSE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - @SET USE_DLB FALSE @SET COMPUTE_METRIC FALSE @SET WFN_OVERLAP_METHOD FALSE - @SET NGROUPS 2 - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY_FORCE - PRINT_LEVEL MEDIUM &TIMINGS THRESHOLD 0.001 - &END - PREFERRED_DIAG_LIBRARY SL + &END TIMINGS &END GLOBAL &MULTIPLE_FORCE_EVALS FORCE_EVAL_ORDER 2 3 MULTIPLE_SUBSYS F -&END +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL METHOD MIXED &MIXED MIXING_TYPE MIXED_CDFT - NGROUPS ${NGROUPS} + NGROUPS ${NGROUPS} &MIXED_CDFT LAMBDA 1.0 COUPLING 1 PARALLEL_BUILD TRUE - @IF ( ${USE_DLB} == TRUE ) - ! Defaults to FALSE - DLB TRUE - LOAD_SCALE 2 - MORE_WORK 0 - VERY_OVERLOADED 15 - @ENDIF - @IF ( ${COMPUTE_METRIC} == TRUE ) - ! Defaults to FALSE - METRIC TRUE - @ENDIF - @IF ( ${WFN_OVERLAP_METHOD} == TRUE ) - ! Defaults to FALSE - WFN_OVERLAP TRUE - WFN_RESTART_FILE_NAME HeH-noconstraint-1_0.wfn - @ENDIF +@IF ( ${USE_DLB} == TRUE ) + ! Defaults to FALSE + DLB TRUE + LOAD_SCALE 2 + MORE_WORK 0 + VERY_OVERLOADED 15 +@ENDIF +@IF ( ${COMPUTE_METRIC} == TRUE ) + ! Defaults to FALSE + METRIC TRUE +@ENDIF +@IF ( ${WFN_OVERLAP_METHOD} == TRUE ) + ! Defaults to FALSE + WFN_OVERLAP TRUE + WFN_RESTART_FILE_NAME HeH-noconstraint-1_0.wfn +@ENDIF &END MIXED_CDFT &PRINT &PROGRAM_RUN_INFO - &END + &END PROGRAM_RUN_INFO &END PRINT &END MIXED - @include subsys.inc +@include subsys.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @SET PROJECT_NAME ${NAME}-state-1 - @SET WFN_FILE ${WFN_FILE_1} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@SET PROJECT_NAME ${NAME}-state-1 +@SET WFN_FILE ${WFN_FILE_1} +@include dft-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_2} - @SET BECKE_TARGET ${BECKE_TARGET_2} - @SET PROJECT_NAME ${NAME}-state-2 - @SET WFN_FILE ${WFN_FILE_2} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_2} +@SET BECKE_TARGET ${BECKE_TARGET_2} +@SET PROJECT_NAME ${NAME}-state-2 +@SET WFN_FILE ${WFN_FILE_2} +@include dft-common-params.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-5.inp b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-5.inp index 0b0556668a..d2e9d42cf9 100644 --- a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-5.inp +++ b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-5.inp @@ -7,7 +7,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 5 @@ -17,90 +16,82 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 -1.007327782392 - @SET BECKE_GLOBAL_CUTOFF FALSE @SET BECKE_CUTOFF_ELEMENT TRUE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES FALSE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - @SET USE_DLB TRUE @SET COMPUTE_METRIC FALSE @SET WFN_OVERLAP_METHOD FALSE - @SET NGROUPS 2 - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY_FORCE - PRINT_LEVEL MEDIUM &TIMINGS THRESHOLD 0.001 - &END - PREFERRED_DIAG_LIBRARY SL + &END TIMINGS &END GLOBAL &MULTIPLE_FORCE_EVALS FORCE_EVAL_ORDER 2 3 MULTIPLE_SUBSYS F -&END +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL METHOD MIXED &MIXED MIXING_TYPE MIXED_CDFT - NGROUPS ${NGROUPS} + NGROUPS ${NGROUPS} &MIXED_CDFT LAMBDA 1.0 COUPLING 1 PARALLEL_BUILD TRUE - @IF ( ${USE_DLB} == TRUE ) - ! Defaults to FALSE - DLB TRUE - LOAD_SCALE 2 - MORE_WORK 0 - VERY_OVERLOADED 15 - @ENDIF - @IF ( ${COMPUTE_METRIC} == TRUE ) - ! Defaults to FALSE - METRIC TRUE - @ENDIF - @IF ( ${WFN_OVERLAP_METHOD} == TRUE ) - ! Defaults to FALSE - WFN_OVERLAP TRUE - WFN_RESTART_FILE_NAME HeH-noconstraint-1_0.wfn - @ENDIF +@IF ( ${USE_DLB} == TRUE ) + ! Defaults to FALSE + DLB TRUE + LOAD_SCALE 2 + MORE_WORK 0 + VERY_OVERLOADED 15 +@ENDIF +@IF ( ${COMPUTE_METRIC} == TRUE ) + ! Defaults to FALSE + METRIC TRUE +@ENDIF +@IF ( ${WFN_OVERLAP_METHOD} == TRUE ) + ! Defaults to FALSE + WFN_OVERLAP TRUE + WFN_RESTART_FILE_NAME HeH-noconstraint-1_0.wfn +@ENDIF &END MIXED_CDFT &PRINT &PROGRAM_RUN_INFO - &END + &END PROGRAM_RUN_INFO &END PRINT &END MIXED - @include subsys.inc +@include subsys.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @SET PROJECT_NAME ${NAME}-state-1 - @SET WFN_FILE ${WFN_FILE_1} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@SET PROJECT_NAME ${NAME}-state-1 +@SET WFN_FILE ${WFN_FILE_1} +@include dft-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_2} - @SET BECKE_TARGET ${BECKE_TARGET_2} - @SET PROJECT_NAME ${NAME}-state-2 - @SET WFN_FILE ${WFN_FILE_2} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_2} +@SET BECKE_TARGET ${BECKE_TARGET_2} +@SET PROJECT_NAME ${NAME}-state-2 +@SET WFN_FILE ${WFN_FILE_2} +@include dft-common-params.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-6.inp b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-6.inp index 0ddbfd6fe2..eeb83e41a6 100644 --- a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-6.inp +++ b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-6.inp @@ -7,7 +7,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 5 @@ -17,43 +16,35 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 -1.007327782392 - @SET BECKE_GLOBAL_CUTOFF FALSE @SET BECKE_CUTOFF_ELEMENT TRUE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES FALSE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - @SET USE_DLB FALSE @SET COMPUTE_METRIC FALSE @SET WFN_OVERLAP_METHOD FALSE - @SET NGROUPS 2 - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE MD - PRINT_LEVEL MEDIUM &TIMINGS THRESHOLD 0.001 - &END - PREFERRED_DIAG_LIBRARY SL + &END TIMINGS &END GLOBAL + &MOTION &MD ENSEMBLE NVT STEPS 2 - TIMESTEP 0.5 TEMPERATURE 300 + TIMESTEP 0.5 &THERMOSTAT TYPE CSVR &END THERMOSTAT @@ -63,55 +54,56 @@ &MULTIPLE_FORCE_EVALS FORCE_EVAL_ORDER 2 3 MULTIPLE_SUBSYS F -&END +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL METHOD MIXED &MIXED MIXING_TYPE MIXED_CDFT - NGROUPS ${NGROUPS} + NGROUPS ${NGROUPS} &MIXED_CDFT LAMBDA 1.0 COUPLING 1 PARALLEL_BUILD TRUE - @IF ( ${USE_DLB} == TRUE ) - ! Defaults to FALSE - DLB TRUE - LOAD_SCALE 2 - MORE_WORK 0 - VERY_OVERLOADED 15 - @ENDIF - @IF ( ${COMPUTE_METRIC} == TRUE ) - ! Defaults to FALSE - METRIC TRUE - @ENDIF - @IF ( ${WFN_OVERLAP_METHOD} == TRUE ) - ! Defaults to FALSE - WFN_OVERLAP TRUE - WFN_RESTART_FILE_NAME HeH-noconstraint-1_0.wfn - @ENDIF +@IF ( ${USE_DLB} == TRUE ) + ! Defaults to FALSE + DLB TRUE + LOAD_SCALE 2 + MORE_WORK 0 + VERY_OVERLOADED 15 +@ENDIF +@IF ( ${COMPUTE_METRIC} == TRUE ) + ! Defaults to FALSE + METRIC TRUE +@ENDIF +@IF ( ${WFN_OVERLAP_METHOD} == TRUE ) + ! Defaults to FALSE + WFN_OVERLAP TRUE + WFN_RESTART_FILE_NAME HeH-noconstraint-1_0.wfn +@ENDIF &END MIXED_CDFT &PRINT &PROGRAM_RUN_INFO - &END + &END PROGRAM_RUN_INFO &END PRINT &END MIXED - @include subsys.inc +@include subsys.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @SET PROJECT_NAME ${NAME}-state-1 - @SET WFN_FILE ${WFN_FILE_1} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@SET PROJECT_NAME ${NAME}-state-1 +@SET WFN_FILE ${WFN_FILE_1} +@include dft-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_2} - @SET BECKE_TARGET ${BECKE_TARGET_2} - @SET PROJECT_NAME ${NAME}-state-2 - @SET WFN_FILE ${WFN_FILE_2} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_2} +@SET BECKE_TARGET ${BECKE_TARGET_2} +@SET PROJECT_NAME ${NAME}-state-2 +@SET WFN_FILE ${WFN_FILE_2} +@include dft-common-params.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-7.inp b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-7.inp index 257c7f750f..223eb3e6f7 100644 --- a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-7.inp +++ b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-7.inp @@ -7,7 +7,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 5 @@ -17,43 +16,35 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 -1.007327782392 - @SET BECKE_GLOBAL_CUTOFF FALSE @SET BECKE_CUTOFF_ELEMENT TRUE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES FALSE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - @SET USE_DLB TRUE @SET COMPUTE_METRIC FALSE @SET WFN_OVERLAP_METHOD FALSE - @SET NGROUPS 2 - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE MD - PRINT_LEVEL MEDIUM &TIMINGS THRESHOLD 0.001 - &END - PREFERRED_DIAG_LIBRARY SL + &END TIMINGS &END GLOBAL + &MOTION &MD ENSEMBLE NVT STEPS 2 - TIMESTEP 0.5 TEMPERATURE 300 + TIMESTEP 0.5 &THERMOSTAT TYPE CSVR &END THERMOSTAT @@ -63,55 +54,56 @@ &MULTIPLE_FORCE_EVALS FORCE_EVAL_ORDER 2 3 MULTIPLE_SUBSYS F -&END +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL METHOD MIXED &MIXED MIXING_TYPE MIXED_CDFT - NGROUPS ${NGROUPS} + NGROUPS ${NGROUPS} &MIXED_CDFT LAMBDA 1.0 COUPLING 1 PARALLEL_BUILD TRUE - @IF ( ${USE_DLB} == TRUE ) - ! Defaults to FALSE - DLB TRUE - LOAD_SCALE 2 - MORE_WORK 0 - VERY_OVERLOADED 15 - @ENDIF - @IF ( ${COMPUTE_METRIC} == TRUE ) - ! Defaults to FALSE - METRIC TRUE - @ENDIF - @IF ( ${WFN_OVERLAP_METHOD} == TRUE ) - ! Defaults to FALSE - WFN_OVERLAP TRUE - WFN_RESTART_FILE_NAME HeH-noconstraint-1_0.wfn - @ENDIF +@IF ( ${USE_DLB} == TRUE ) + ! Defaults to FALSE + DLB TRUE + LOAD_SCALE 2 + MORE_WORK 0 + VERY_OVERLOADED 15 +@ENDIF +@IF ( ${COMPUTE_METRIC} == TRUE ) + ! Defaults to FALSE + METRIC TRUE +@ENDIF +@IF ( ${WFN_OVERLAP_METHOD} == TRUE ) + ! Defaults to FALSE + WFN_OVERLAP TRUE + WFN_RESTART_FILE_NAME HeH-noconstraint-1_0.wfn +@ENDIF &END MIXED_CDFT &PRINT &PROGRAM_RUN_INFO - &END + &END PROGRAM_RUN_INFO &END PRINT &END MIXED - @include subsys.inc +@include subsys.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @SET PROJECT_NAME ${NAME}-state-1 - @SET WFN_FILE ${WFN_FILE_1} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@SET PROJECT_NAME ${NAME}-state-1 +@SET WFN_FILE ${WFN_FILE_1} +@include dft-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_2} - @SET BECKE_TARGET ${BECKE_TARGET_2} - @SET PROJECT_NAME ${NAME}-state-2 - @SET WFN_FILE ${WFN_FILE_2} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_2} +@SET BECKE_TARGET ${BECKE_TARGET_2} +@SET PROJECT_NAME ${NAME}-state-2 +@SET WFN_FILE ${WFN_FILE_2} +@include dft-common-params.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-8.inp b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-8.inp index 5095faaa9b..7ac91a2cbf 100644 --- a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-8.inp +++ b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-8.inp @@ -7,7 +7,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 5 @@ -17,86 +16,78 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 -1.007327782392 - @SET BECKE_GLOBAL_CUTOFF FALSE @SET BECKE_CUTOFF_ELEMENT TRUE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES FALSE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - @SET USE_DLB FALSE @SET COMPUTE_METRIC TRUE @SET WFN_OVERLAP_METHOD TRUE - @SET NGROUPS 1 - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SL &END GLOBAL &MULTIPLE_FORCE_EVALS FORCE_EVAL_ORDER 2 3 MULTIPLE_SUBSYS F -&END +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL METHOD MIXED &MIXED MIXING_TYPE MIXED_CDFT - NGROUPS ${NGROUPS} + NGROUPS ${NGROUPS} &MIXED_CDFT LAMBDA 1.0 COUPLING 1 - @IF ( ${USE_DLB} == TRUE ) - ! Defaults to FALSE - DLB TRUE - LOAD_SCALE 2 - MORE_WORK 0 - VERY_OVERLOADED 15 - @ENDIF - @IF ( ${COMPUTE_METRIC} == TRUE ) - ! Defaults to FALSE - METRIC TRUE - @ENDIF - @IF ( ${WFN_OVERLAP_METHOD} == TRUE ) - ! Defaults to FALSE - WFN_OVERLAP TRUE - WFN_RESTART_FILE_NAME HeH-noconstraint-1_0.wfn - @ENDIF +@IF ( ${USE_DLB} == TRUE ) + ! Defaults to FALSE + DLB TRUE + LOAD_SCALE 2 + MORE_WORK 0 + VERY_OVERLOADED 15 +@ENDIF +@IF ( ${COMPUTE_METRIC} == TRUE ) + ! Defaults to FALSE + METRIC TRUE +@ENDIF +@IF ( ${WFN_OVERLAP_METHOD} == TRUE ) + ! Defaults to FALSE + WFN_OVERLAP TRUE + WFN_RESTART_FILE_NAME HeH-noconstraint-1_0.wfn +@ENDIF &END MIXED_CDFT &PRINT &PROGRAM_RUN_INFO - &END + &END PROGRAM_RUN_INFO &END PRINT &END MIXED - @include subsys.inc +@include subsys.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @SET PROJECT_NAME ${NAME}-state-1 - @SET WFN_FILE ${WFN_FILE_1} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@SET PROJECT_NAME ${NAME}-state-1 +@SET WFN_FILE ${WFN_FILE_1} +@include dft-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_2} - @SET BECKE_TARGET ${BECKE_TARGET_2} - @SET PROJECT_NAME ${NAME}-state-2 - @SET WFN_FILE ${WFN_FILE_2} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_2} +@SET BECKE_TARGET ${BECKE_TARGET_2} +@SET PROJECT_NAME ${NAME}-state-2 +@SET WFN_FILE ${WFN_FILE_2} +@include dft-common-params.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-9.inp b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-9.inp index 57241a4aa1..c7f70b76db 100644 --- a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-9.inp +++ b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-9.inp @@ -7,7 +7,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 5 @@ -17,88 +16,80 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 -1.007327782392 - @SET BECKE_GLOBAL_CUTOFF FALSE @SET BECKE_CUTOFF_ELEMENT TRUE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES FALSE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - @SET USE_DLB FALSE @SET COMPUTE_METRIC FALSE @SET WFN_OVERLAP_METHOD FALSE - @SET NGROUPS 1 - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY_FORCE - PRINT_LEVEL MEDIUM &TIMINGS THRESHOLD 0.001 - &END + &END TIMINGS &END GLOBAL &MULTIPLE_FORCE_EVALS FORCE_EVAL_ORDER 2 3 MULTIPLE_SUBSYS F -&END +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL METHOD MIXED &MIXED MIXING_TYPE MIXED_CDFT - NGROUPS ${NGROUPS} + NGROUPS ${NGROUPS} &MIXED_CDFT LAMBDA 1.0 COUPLING 1 - @IF ( ${USE_DLB} == TRUE ) - ! Defaults to FALSE - DLB TRUE - LOAD_SCALE 2 - MORE_WORK 0 - VERY_OVERLOADED 15 - @ENDIF - @IF ( ${COMPUTE_METRIC} == TRUE ) - ! Defaults to FALSE - METRIC TRUE - @ENDIF - @IF ( ${WFN_OVERLAP_METHOD} == TRUE ) - ! Defaults to FALSE - WFN_OVERLAP TRUE - WFN_RESTART_FILE_NAME HeH-noconstraint-1_0.wfn - @ENDIF +@IF ( ${USE_DLB} == TRUE ) + ! Defaults to FALSE + DLB TRUE + LOAD_SCALE 2 + MORE_WORK 0 + VERY_OVERLOADED 15 +@ENDIF +@IF ( ${COMPUTE_METRIC} == TRUE ) + ! Defaults to FALSE + METRIC TRUE +@ENDIF +@IF ( ${WFN_OVERLAP_METHOD} == TRUE ) + ! Defaults to FALSE + WFN_OVERLAP TRUE + WFN_RESTART_FILE_NAME HeH-noconstraint-1_0.wfn +@ENDIF &END MIXED_CDFT &PRINT &PROGRAM_RUN_INFO - &END + &END PROGRAM_RUN_INFO &END PRINT &END MIXED - @include subsys.inc +@include subsys.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @SET PROJECT_NAME ${NAME}-state-1 - @SET WFN_FILE ${WFN_FILE_1} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@SET PROJECT_NAME ${NAME}-state-1 +@SET WFN_FILE ${WFN_FILE_1} +@include dft-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_2} - @SET BECKE_TARGET ${BECKE_TARGET_2} - @SET PROJECT_NAME ${NAME}-state-2 - @SET WFN_FILE ${WFN_FILE_2} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_2} +@SET BECKE_TARGET ${BECKE_TARGET_2} +@SET PROJECT_NAME ${NAME}-state-2 +@SET WFN_FILE ${WFN_FILE_2} +@include dft-common-params.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-3/HeH-noconstraint.inp b/tests/QS/regtest-cdft-3/HeH-noconstraint.inp index 45cfed3994..efe8e558a3 100644 --- a/tests/QS/regtest-cdft-3/HeH-noconstraint.inp +++ b/tests/QS/regtest-cdft-3/HeH-noconstraint.inp @@ -5,7 +5,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE FALSE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 0 @@ -15,31 +14,24 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE FALSE - @SET BECKE_ATOMIC_CHARGES FALSE - @SET BECKE_CAVITY_CONFINE FALSE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP FALSE - @SET BECKE_IN_MEMORY FALSE - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SL &END GLOBAL &FORCE_EVAL METHOD QS - @include dft-common-params.inc - @include subsys.inc +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-4-1/HeH-cdft-broyden-bt1.inp b/tests/QS/regtest-cdft-4-1/HeH-cdft-broyden-bt1.inp index 582d579447..74306e2e61 100644 --- a/tests/QS/regtest-cdft-4-1/HeH-cdft-broyden-bt1.inp +++ b/tests/QS/regtest-cdft-4-1/HeH-cdft-broyden-bt1.inp @@ -5,7 +5,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 3 @@ -15,39 +14,31 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES FALSE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - @SET OPTIMIZER BROYDEN @SET JACOBIAN_TYPE FD1 @SET JACOBIAN_FREQ_1 10 @SET JACOBIAN_FREQ_2 1 @SET BROYDEN_TYPE BT1 - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SL &END GLOBAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @include dft-common-params.inc - @include subsys.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-4-1/HeH-cdft-broyden-bt1explicit.inp b/tests/QS/regtest-cdft-4-1/HeH-cdft-broyden-bt1explicit.inp index 05610afa09..382072af77 100644 --- a/tests/QS/regtest-cdft-4-1/HeH-cdft-broyden-bt1explicit.inp +++ b/tests/QS/regtest-cdft-4-1/HeH-cdft-broyden-bt1explicit.inp @@ -5,7 +5,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 2 @@ -15,39 +14,31 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES FALSE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - @SET OPTIMIZER BROYDEN @SET JACOBIAN_TYPE FD1 @SET JACOBIAN_FREQ_1 10 @SET JACOBIAN_FREQ_2 1 @SET BROYDEN_TYPE BT1_EXPLICIT - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SL &END GLOBAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @include dft-common-params.inc - @include subsys.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-4-1/HeH-cdft-broyden-bt2.inp b/tests/QS/regtest-cdft-4-1/HeH-cdft-broyden-bt2.inp index fe00d8e424..c8857892d7 100644 --- a/tests/QS/regtest-cdft-4-1/HeH-cdft-broyden-bt2.inp +++ b/tests/QS/regtest-cdft-4-1/HeH-cdft-broyden-bt2.inp @@ -5,7 +5,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 3 @@ -15,39 +14,31 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES FALSE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - @SET OPTIMIZER BROYDEN @SET JACOBIAN_TYPE FD1 @SET JACOBIAN_FREQ_1 10 @SET JACOBIAN_FREQ_2 1 @SET BROYDEN_TYPE BT2 - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SL &END GLOBAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @include dft-common-params.inc - @include subsys.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-4-1/HeH-cdft-secant.inp b/tests/QS/regtest-cdft-4-1/HeH-cdft-secant.inp index ae9b5ce55e..2aa2bcd2d3 100644 --- a/tests/QS/regtest-cdft-4-1/HeH-cdft-secant.inp +++ b/tests/QS/regtest-cdft-4-1/HeH-cdft-secant.inp @@ -5,7 +5,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 2 @@ -15,39 +14,31 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES FALSE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - @SET OPTIMIZER SECANT @SET JACOBIAN_TYPE FD1 @SET JACOBIAN_FREQ_1 1 @SET JACOBIAN_FREQ_2 1 @SET BROYDEN_TYPE BT1 - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SL &END GLOBAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @include dft-common-params.inc - @include subsys.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-4-1/HeH-noconstraint.inp b/tests/QS/regtest-cdft-4-1/HeH-noconstraint.inp index 45cfed3994..efe8e558a3 100644 --- a/tests/QS/regtest-cdft-4-1/HeH-noconstraint.inp +++ b/tests/QS/regtest-cdft-4-1/HeH-noconstraint.inp @@ -5,7 +5,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE FALSE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 0 @@ -15,31 +14,24 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE FALSE - @SET BECKE_ATOMIC_CHARGES FALSE - @SET BECKE_CAVITY_CONFINE FALSE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP FALSE - @SET BECKE_IN_MEMORY FALSE - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SL &END GLOBAL &FORCE_EVAL METHOD QS - @include dft-common-params.inc - @include subsys.inc +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-contls-fd2backward.inp b/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-contls-fd2backward.inp index a7f3481eef..f577865e2c 100644 --- a/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-contls-fd2backward.inp +++ b/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-contls-fd2backward.inp @@ -5,7 +5,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 2 @@ -15,41 +14,32 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES FALSE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - @SET OPTIMIZER NEWTON_LS @SET JACOBIAN_TYPE FD2_BACKWARD @SET JACOBIAN_FREQ_1 1 @SET JACOBIAN_FREQ_2 1 @SET BROYDEN_TYPE BT1 - @SET RESTART_JACOBIAN FALSE @SET SCF_CONTINUE_LS TRUE - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @include dft-common-params.inc - @include subsys.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-fd1backward-restjacobian.inp b/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-fd1backward-restjacobian.inp index fc158690f5..d25428bad0 100644 --- a/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-fd1backward-restjacobian.inp +++ b/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-fd1backward-restjacobian.inp @@ -5,7 +5,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 1 @@ -15,41 +14,32 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES FALSE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - @SET OPTIMIZER NEWTON @SET JACOBIAN_TYPE FD1_BACKWARD @SET JACOBIAN_FREQ_1 1 @SET JACOBIAN_FREQ_2 1 @SET BROYDEN_TYPE BT1 - @SET RESTART_JACOBIAN TRUE @SET SCF_CONTINUE_LS FALSE - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @include dft-common-params.inc - @include subsys.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-fd1backward.inp b/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-fd1backward.inp index 977c5629c9..2dcae07841 100644 --- a/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-fd1backward.inp +++ b/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-fd1backward.inp @@ -5,7 +5,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 1 @@ -15,42 +14,33 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES FALSE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - @SET OPTIMIZER NEWTON @SET JACOBIAN_TYPE FD1_BACKWARD @SET JACOBIAN_FREQ_1 1 @SET JACOBIAN_FREQ_2 1 @SET BROYDEN_TYPE BT1 - @SET RESTART_JACOBIAN FALSE @SET SCF_CONTINUE_LS FALSE - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SL &END GLOBAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @include dft-common-params.inc - @include subsys.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-fd1central.inp b/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-fd1central.inp index c530cf98a5..8c2f4a9b13 100644 --- a/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-fd1central.inp +++ b/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-fd1central.inp @@ -5,7 +5,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 1 @@ -15,41 +14,32 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES FALSE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - @SET OPTIMIZER NEWTON @SET JACOBIAN_TYPE FD1_CENTRAL @SET JACOBIAN_FREQ_1 1 @SET JACOBIAN_FREQ_2 1 @SET BROYDEN_TYPE BT1 - @SET RESTART_JACOBIAN FALSE @SET SCF_CONTINUE_LS FALSE - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @include dft-common-params.inc - @include subsys.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-fd2.inp b/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-fd2.inp index e4650c6236..4a9884b3f4 100644 --- a/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-fd2.inp +++ b/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-fd2.inp @@ -5,7 +5,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 1 @@ -15,42 +14,33 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES FALSE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - @SET OPTIMIZER NEWTON @SET JACOBIAN_TYPE FD2 @SET JACOBIAN_FREQ_1 1 @SET JACOBIAN_FREQ_2 1 @SET BROYDEN_TYPE BT1 - @SET RESTART_JACOBIAN FALSE @SET SCF_CONTINUE_LS FALSE - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SL &END GLOBAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @include dft-common-params.inc - @include subsys.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-ls-fd2backward.inp b/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-ls-fd2backward.inp index 680ada9b9c..ed2fb434ff 100644 --- a/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-ls-fd2backward.inp +++ b/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-ls-fd2backward.inp @@ -5,7 +5,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 2 @@ -15,42 +14,33 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES FALSE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - @SET OPTIMIZER NEWTON_LS @SET JACOBIAN_TYPE FD2_BACKWARD @SET JACOBIAN_FREQ_1 1 @SET JACOBIAN_FREQ_2 1 @SET BROYDEN_TYPE BT1 - @SET RESTART_JACOBIAN FALSE @SET SCF_CONTINUE_LS FALSE - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SL &END GLOBAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @include dft-common-params.inc - @include subsys.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-4-2/HeH-noconstraint.inp b/tests/QS/regtest-cdft-4-2/HeH-noconstraint.inp index 098e81446e..ea8b2c0f8d 100644 --- a/tests/QS/regtest-cdft-4-2/HeH-noconstraint.inp +++ b/tests/QS/regtest-cdft-4-2/HeH-noconstraint.inp @@ -5,7 +5,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE FALSE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 0 @@ -15,34 +14,26 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE FALSE - @SET BECKE_ATOMIC_CHARGES FALSE - @SET BECKE_CAVITY_CONFINE FALSE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP FALSE - @SET BECKE_IN_MEMORY FALSE - @SET RESTART_JACOBIAN FALSE @SET SCF_CONTINUE_LS FALSE - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SL &END GLOBAL &FORCE_EVAL METHOD QS - @include dft-common-params.inc - @include subsys.inc +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-4-3/HeH-cdft-md-broyden-5-1.inp b/tests/QS/regtest-cdft-4-3/HeH-cdft-md-broyden-5-1.inp index ddd4ef9431..ac779115dd 100644 --- a/tests/QS/regtest-cdft-4-3/HeH-cdft-md-broyden-5-1.inp +++ b/tests/QS/regtest-cdft-4-3/HeH-cdft-md-broyden-5-1.inp @@ -5,7 +5,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 5 @@ -15,40 +14,32 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES FALSE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - @SET OPTIMIZER BROYDEN @SET JACOBIAN_TYPE FD1 @SET JACOBIAN_FREQ_1 5 @SET JACOBIAN_FREQ_2 1 @SET BROYDEN_TYPE BT1 - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE MD - PRINT_LEVEL MEDIUM &END GLOBAL &MOTION &MD ENSEMBLE NVT STEPS 3 - TIMESTEP 0.5 TEMPERATURE 300 + TIMESTEP 0.5 &THERMOSTAT TYPE CSVR &END THERMOSTAT @@ -57,8 +48,8 @@ &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @include dft-common-params.inc - @include subsys.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-4-3/HeH-cdft-md-broyden-5-5.inp b/tests/QS/regtest-cdft-4-3/HeH-cdft-md-broyden-5-5.inp index e7f453d616..2a88104166 100644 --- a/tests/QS/regtest-cdft-4-3/HeH-cdft-md-broyden-5-5.inp +++ b/tests/QS/regtest-cdft-4-3/HeH-cdft-md-broyden-5-5.inp @@ -5,7 +5,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 5 @@ -15,40 +14,32 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES FALSE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - @SET OPTIMIZER BROYDEN @SET JACOBIAN_TYPE FD1 @SET JACOBIAN_FREQ_1 5 @SET JACOBIAN_FREQ_2 5 @SET BROYDEN_TYPE BT1 - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE MD - PRINT_LEVEL MEDIUM &END GLOBAL &MOTION &MD ENSEMBLE NVT STEPS 3 - TIMESTEP 0.5 TEMPERATURE 300 + TIMESTEP 0.5 &THERMOSTAT TYPE CSVR &END THERMOSTAT @@ -57,8 +48,8 @@ &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @include dft-common-params.inc - @include subsys.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-4-3/HeH-cdft-md-newton-1-1.inp b/tests/QS/regtest-cdft-4-3/HeH-cdft-md-newton-1-1.inp index feb020ee61..38750670aa 100644 --- a/tests/QS/regtest-cdft-4-3/HeH-cdft-md-newton-1-1.inp +++ b/tests/QS/regtest-cdft-4-3/HeH-cdft-md-newton-1-1.inp @@ -5,7 +5,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 5 @@ -15,40 +14,32 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES FALSE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - @SET OPTIMIZER NEWTON @SET JACOBIAN_TYPE FD1 @SET JACOBIAN_FREQ_1 1 @SET JACOBIAN_FREQ_2 1 @SET BROYDEN_TYPE BT1 - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE MD - PRINT_LEVEL MEDIUM &END GLOBAL &MOTION &MD ENSEMBLE NVT STEPS 3 - TIMESTEP 0.5 TEMPERATURE 300 + TIMESTEP 0.5 &THERMOSTAT TYPE CSVR &END THERMOSTAT @@ -57,8 +48,8 @@ &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @include dft-common-params.inc - @include subsys.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-4-3/HeH-cdft-newton-fd1.inp b/tests/QS/regtest-cdft-4-3/HeH-cdft-newton-fd1.inp index 1db10ca185..487fca47d0 100644 --- a/tests/QS/regtest-cdft-4-3/HeH-cdft-newton-fd1.inp +++ b/tests/QS/regtest-cdft-4-3/HeH-cdft-newton-fd1.inp @@ -5,7 +5,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 5 @@ -15,39 +14,31 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES FALSE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - @SET OPTIMIZER NEWTON @SET JACOBIAN_TYPE FD1 @SET JACOBIAN_FREQ_1 1 @SET JACOBIAN_FREQ_2 1 @SET BROYDEN_TYPE BT1 - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SL &END GLOBAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @include dft-common-params.inc - @include subsys.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-4-3/HeH-mixed-cdft-md-newton-1-1.inp b/tests/QS/regtest-cdft-4-3/HeH-mixed-cdft-md-newton-1-1.inp index d4bd6515b0..af1799a103 100644 --- a/tests/QS/regtest-cdft-4-3/HeH-mixed-cdft-md-newton-1-1.inp +++ b/tests/QS/regtest-cdft-4-3/HeH-mixed-cdft-md-newton-1-1.inp @@ -3,12 +3,10 @@ @SET WFN_FILE_2 HeH-cdft-newton-fd1-1_0.wfn @SET PROJECT_NAME HeH-mixed-cdft-md-newton-5-1 @SET NAME ${PROJECT_NAME} - @SET WRITE_WFN 0 @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 5 @@ -18,42 +16,33 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - @SET NGROUPS 1 - @SET OPTIMIZER NEWTON @SET JACOBIAN_TYPE FD1 @SET JACOBIAN_FREQ_1 1 @SET JACOBIAN_FREQ_2 1 @SET BROYDEN_TYPE BT1 - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE MD - PRINT_LEVEL MEDIUM &END GLOBAL &MOTION &MD ENSEMBLE NVT STEPS 1 - TIMESTEP 0.5 TEMPERATURE 300 + TIMESTEP 0.5 &THERMOSTAT TYPE CSVR &END THERMOSTAT @@ -63,39 +52,39 @@ &MULTIPLE_FORCE_EVALS FORCE_EVAL_ORDER 2 3 MULTIPLE_SUBSYS F -&END +&END MULTIPLE_FORCE_EVALS &FORCE_EVAL METHOD MIXED &MIXED MIXING_TYPE MIXED_CDFT - NGROUPS ${NGROUPS} + NGROUPS ${NGROUPS} &MIXED_CDFT - LAMBDA 1.0 COUPLING 1 + LAMBDA 1.0 &END MIXED_CDFT &PRINT &PROGRAM_RUN_INFO - &END + &END PROGRAM_RUN_INFO &END PRINT &END MIXED - @include subsys.inc +@include subsys.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @SET PROJECT_NAME ${NAME}-state-1 - @SET WFN_FILE ${WFN_FILE_1} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@SET PROJECT_NAME ${NAME}-state-1 +@SET WFN_FILE ${WFN_FILE_1} +@include dft-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @SET PROJECT_NAME ${NAME}-state-2 - @SET WFN_FILE ${WFN_FILE_1} - @include dft-common-params.inc -&END FORCE_EVAL \ No newline at end of file +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@SET PROJECT_NAME ${NAME}-state-2 +@SET WFN_FILE ${WFN_FILE_1} +@include dft-common-params.inc +&END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-4-3/HeH-noconstraint.inp b/tests/QS/regtest-cdft-4-3/HeH-noconstraint.inp index 45cfed3994..efe8e558a3 100644 --- a/tests/QS/regtest-cdft-4-3/HeH-noconstraint.inp +++ b/tests/QS/regtest-cdft-4-3/HeH-noconstraint.inp @@ -5,7 +5,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE HeH.xyz - @SET BECKE_ACTIVE FALSE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 0 @@ -15,31 +14,24 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE FALSE - @SET BECKE_ATOMIC_CHARGES FALSE - @SET BECKE_CAVITY_CONFINE FALSE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP FALSE - @SET BECKE_IN_MEMORY FALSE - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SL &END GLOBAL &FORCE_EVAL METHOD QS - @include dft-common-params.inc - @include subsys.inc +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-5/He2H-cdft-state-1a.inp b/tests/QS/regtest-cdft-5/He2H-cdft-state-1a.inp index b6ff810d41..a58798f37b 100644 --- a/tests/QS/regtest-cdft-5/He2H-cdft-state-1a.inp +++ b/tests/QS/regtest-cdft-5/He2H-cdft-state-1a.inp @@ -5,48 +5,38 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE He2H.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 5 ! He+ [H He]0 @SET BECKE_TARGET_1 1.2 @SET BECKE_STR_1 0.0 - @SET BECKE_TARGET_1B 0.8 @SET BECKE_STR_1B 0.0 ! He0 [H He]+ @SET BECKE_TARGET_2 2.4 @SET BECKE_STR_2 0.0 - @SET BECKE_TARGET_2B 2.3 @SET BECKE_STR_2B 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP FALSE - @SET BECKE_IN_MEMORY FALSE - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @include dft-common-params.inc - @include subsys.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-5/He2H-cdft-state-1b.inp b/tests/QS/regtest-cdft-5/He2H-cdft-state-1b.inp index 95998b5ab1..e98f709f03 100644 --- a/tests/QS/regtest-cdft-5/He2H-cdft-state-1b.inp +++ b/tests/QS/regtest-cdft-5/He2H-cdft-state-1b.inp @@ -5,48 +5,38 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE He2H.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 5 ! He+ [H He]0 @SET BECKE_TARGET_1 1.2 @SET BECKE_STR_1 0.0 - @SET BECKE_TARGET_1B 0.8 @SET BECKE_STR_1B 0.0 ! He0 [H He]+ @SET BECKE_TARGET_2 2.4 @SET BECKE_STR_2 0.0 - @SET BECKE_TARGET_2B 2.3 @SET BECKE_STR_2B 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP FALSE - @SET BECKE_IN_MEMORY FALSE - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1B} - @SET BECKE_TARGET ${BECKE_TARGET_1B} - @include dft-common-params.inc - @include subsys.inc +@SET BECKE_STR ${BECKE_STR_1B} +@SET BECKE_TARGET ${BECKE_TARGET_1B} +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-5/He2H-cdft-state-2a.inp b/tests/QS/regtest-cdft-5/He2H-cdft-state-2a.inp index d894cd73aa..ea140bc45e 100644 --- a/tests/QS/regtest-cdft-5/He2H-cdft-state-2a.inp +++ b/tests/QS/regtest-cdft-5/He2H-cdft-state-2a.inp @@ -5,48 +5,38 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE He2H.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 5 ! He+ [H He]0 @SET BECKE_TARGET_1 1.2 @SET BECKE_STR_1 0.0 - @SET BECKE_TARGET_1B 0.8 @SET BECKE_STR_1B 0.0 ! He0 [H He]+ @SET BECKE_TARGET_2 2.4 @SET BECKE_STR_2 0.0 - @SET BECKE_TARGET_2B 2.3 @SET BECKE_STR_2B 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP FALSE - @SET BECKE_IN_MEMORY FALSE - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_2} - @SET BECKE_TARGET ${BECKE_TARGET_2} - @include dft-common-params.inc - @include subsys.inc +@SET BECKE_STR ${BECKE_STR_2} +@SET BECKE_TARGET ${BECKE_TARGET_2} +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-5/He2H-cdft-state-2b.inp b/tests/QS/regtest-cdft-5/He2H-cdft-state-2b.inp index c83f74d6f4..da85a673af 100644 --- a/tests/QS/regtest-cdft-5/He2H-cdft-state-2b.inp +++ b/tests/QS/regtest-cdft-5/He2H-cdft-state-2b.inp @@ -5,48 +5,38 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE He2H.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 5 ! He+ [H He]0 @SET BECKE_TARGET_1 1.2 @SET BECKE_STR_1 0.0 - @SET BECKE_TARGET_1B 0.8 @SET BECKE_STR_1B 0.0 ! He0 [H He]+ @SET BECKE_TARGET_2 2.4 @SET BECKE_STR_2 0.0 - @SET BECKE_TARGET_2B 2.3 @SET BECKE_STR_2B 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP FALSE - @SET BECKE_IN_MEMORY FALSE - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_2B} - @SET BECKE_TARGET ${BECKE_TARGET_2B} - @include dft-common-params.inc - @include subsys.inc +@SET BECKE_STR ${BECKE_STR_2B} +@SET BECKE_TARGET ${BECKE_TARGET_2B} +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-5/He2H-mixed-cdft-1.inp b/tests/QS/regtest-cdft-5/He2H-mixed-cdft-1.inp index 56e0b804d5..675bb9112d 100644 --- a/tests/QS/regtest-cdft-5/He2H-mixed-cdft-1.inp +++ b/tests/QS/regtest-cdft-5/He2H-mixed-cdft-1.inp @@ -9,7 +9,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE He2H.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 5 @@ -23,43 +22,37 @@ @SET BECKE_STR_2 -3.951144435823 @SET BECKE_TARGET_2b 2.3 @SET BECKE_STR_2b -0.538906046282 - @SET BECKE_GLOBAL_CUTOFF FALSE @SET BECKE_CUTOFF_ELEMENT TRUE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES FALSE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL &MULTIPLE_FORCE_EVALS FORCE_EVAL_ORDER 2 3 4 5 MULTIPLE_SUBSYS F -&END +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL METHOD MIXED &MIXED MIXING_TYPE MIXED_CDFT NGROUPS 1 &MIXED_CDFT - LAMBDA 1.0 - COUPLING 1 - CI TRUE - NONORTHO_COUPLING TRUE BLOCK_DIAGONALIZE TRUE + CI TRUE + COUPLING 1 + LAMBDA 1.0 + NONORTHO_COUPLING TRUE &BLOCK_DIAGONALIZE BLOCK 1 2 BLOCK 3 4 @@ -67,45 +60,44 @@ &END MIXED_CDFT &PRINT &PROGRAM_RUN_INFO - &END + &END PROGRAM_RUN_INFO &END PRINT &END MIXED - @include subsys.inc +@include subsys.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @SET PROJECT_NAME ${NAME}-state-1a - @SET WFN_FILE ${WFN_FILE_1} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@SET PROJECT_NAME ${NAME}-state-1a +@SET WFN_FILE ${WFN_FILE_1} +@include dft-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1b} - @SET BECKE_TARGET ${BECKE_TARGET_1b} - @SET PROJECT_NAME ${NAME}-state-1b - @SET WFN_FILE ${WFN_FILE_1b} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_1b} +@SET BECKE_TARGET ${BECKE_TARGET_1b} +@SET PROJECT_NAME ${NAME}-state-1b +@SET WFN_FILE ${WFN_FILE_1b} +@include dft-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_2} - @SET BECKE_TARGET ${BECKE_TARGET_2} - @SET PROJECT_NAME ${NAME}-state-2a - @SET WFN_FILE ${WFN_FILE_2} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_2} +@SET BECKE_TARGET ${BECKE_TARGET_2} +@SET PROJECT_NAME ${NAME}-state-2a +@SET WFN_FILE ${WFN_FILE_2} +@include dft-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_2b} - @SET BECKE_TARGET ${BECKE_TARGET_2b} - @SET PROJECT_NAME ${NAME}-state-2b - @SET WFN_FILE ${WFN_FILE_2b} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_2b} +@SET BECKE_TARGET ${BECKE_TARGET_2b} +@SET PROJECT_NAME ${NAME}-state-2b +@SET WFN_FILE ${WFN_FILE_2b} +@include dft-common-params.inc &END FORCE_EVAL - diff --git a/tests/QS/regtest-cdft-5/He2H-mixed-cdft-2.inp b/tests/QS/regtest-cdft-5/He2H-mixed-cdft-2.inp index 40c0a57401..62b6e591f2 100644 --- a/tests/QS/regtest-cdft-5/He2H-mixed-cdft-2.inp +++ b/tests/QS/regtest-cdft-5/He2H-mixed-cdft-2.inp @@ -9,7 +9,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE He2H.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 5 @@ -23,43 +22,37 @@ @SET BECKE_STR_2 -3.951144435823 @SET BECKE_TARGET_2b 2.3 @SET BECKE_STR_2b -0.538906046282 - @SET BECKE_GLOBAL_CUTOFF FALSE @SET BECKE_CUTOFF_ELEMENT TRUE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES FALSE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL &MULTIPLE_FORCE_EVALS FORCE_EVAL_ORDER 2 3 4 5 MULTIPLE_SUBSYS F -&END +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL METHOD MIXED &MIXED MIXING_TYPE MIXED_CDFT NGROUPS 1 &MIXED_CDFT - LAMBDA 1.0 - COUPLING 1 - CI TRUE - NONORTHO_COUPLING TRUE BLOCK_DIAGONALIZE TRUE + CI TRUE + COUPLING 1 + LAMBDA 1.0 + NONORTHO_COUPLING TRUE &BLOCK_DIAGONALIZE BLOCK 1 2 BLOCK 3 4 @@ -68,45 +61,44 @@ &END MIXED_CDFT &PRINT &PROGRAM_RUN_INFO - &END + &END PROGRAM_RUN_INFO &END PRINT &END MIXED - @include subsys.inc +@include subsys.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @SET PROJECT_NAME ${NAME}-state-1a - @SET WFN_FILE ${WFN_FILE_1} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@SET PROJECT_NAME ${NAME}-state-1a +@SET WFN_FILE ${WFN_FILE_1} +@include dft-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1b} - @SET BECKE_TARGET ${BECKE_TARGET_1b} - @SET PROJECT_NAME ${NAME}-state-1b - @SET WFN_FILE ${WFN_FILE_1b} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_1b} +@SET BECKE_TARGET ${BECKE_TARGET_1b} +@SET PROJECT_NAME ${NAME}-state-1b +@SET WFN_FILE ${WFN_FILE_1b} +@include dft-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_2} - @SET BECKE_TARGET ${BECKE_TARGET_2} - @SET PROJECT_NAME ${NAME}-state-2a - @SET WFN_FILE ${WFN_FILE_2} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_2} +@SET BECKE_TARGET ${BECKE_TARGET_2} +@SET PROJECT_NAME ${NAME}-state-2a +@SET WFN_FILE ${WFN_FILE_2} +@include dft-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_2b} - @SET BECKE_TARGET ${BECKE_TARGET_2b} - @SET PROJECT_NAME ${NAME}-state-2b - @SET WFN_FILE ${WFN_FILE_2b} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_2b} +@SET BECKE_TARGET ${BECKE_TARGET_2b} +@SET PROJECT_NAME ${NAME}-state-2b +@SET WFN_FILE ${WFN_FILE_2b} +@include dft-common-params.inc &END FORCE_EVAL - diff --git a/tests/QS/regtest-cdft-5/He2H-mixed-cdft-3.inp b/tests/QS/regtest-cdft-5/He2H-mixed-cdft-3.inp index 7fdcf1d918..52a3947fac 100644 --- a/tests/QS/regtest-cdft-5/He2H-mixed-cdft-3.inp +++ b/tests/QS/regtest-cdft-5/He2H-mixed-cdft-3.inp @@ -9,7 +9,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE He2H.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 5 @@ -23,43 +22,37 @@ @SET BECKE_STR_2 -3.951144435823 @SET BECKE_TARGET_2b 2.3 @SET BECKE_STR_2b -0.538906046282 - @SET BECKE_GLOBAL_CUTOFF FALSE @SET BECKE_CUTOFF_ELEMENT TRUE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES FALSE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL &MULTIPLE_FORCE_EVALS FORCE_EVAL_ORDER 2 3 4 MULTIPLE_SUBSYS F -&END +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL METHOD MIXED &MIXED MIXING_TYPE MIXED_CDFT NGROUPS 1 &MIXED_CDFT - LAMBDA 1.0 - COUPLING 1 - CI TRUE - NONORTHO_COUPLING TRUE BLOCK_DIAGONALIZE TRUE + CI TRUE + COUPLING 1 + LAMBDA 1.0 + NONORTHO_COUPLING TRUE &BLOCK_DIAGONALIZE BLOCK 1 2 BLOCK 3 @@ -67,36 +60,35 @@ &END MIXED_CDFT &PRINT &PROGRAM_RUN_INFO - &END + &END PROGRAM_RUN_INFO &END PRINT &END MIXED - @include subsys.inc +@include subsys.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @SET PROJECT_NAME ${NAME}-state-1a - @SET WFN_FILE ${WFN_FILE_1} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@SET PROJECT_NAME ${NAME}-state-1a +@SET WFN_FILE ${WFN_FILE_1} +@include dft-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1b} - @SET BECKE_TARGET ${BECKE_TARGET_1b} - @SET PROJECT_NAME ${NAME}-state-1b - @SET WFN_FILE ${WFN_FILE_1b} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_1b} +@SET BECKE_TARGET ${BECKE_TARGET_1b} +@SET PROJECT_NAME ${NAME}-state-1b +@SET WFN_FILE ${WFN_FILE_1b} +@include dft-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_2} - @SET BECKE_TARGET ${BECKE_TARGET_2} - @SET PROJECT_NAME ${NAME}-state-2a - @SET WFN_FILE ${WFN_FILE_2} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_2} +@SET BECKE_TARGET ${BECKE_TARGET_2} +@SET PROJECT_NAME ${NAME}-state-2a +@SET WFN_FILE ${WFN_FILE_2} +@include dft-common-params.inc &END FORCE_EVAL - diff --git a/tests/QS/regtest-cdft-5/He2H-mixed-cdft-4.inp b/tests/QS/regtest-cdft-5/He2H-mixed-cdft-4.inp index 46314dca0d..260c47d044 100644 --- a/tests/QS/regtest-cdft-5/He2H-mixed-cdft-4.inp +++ b/tests/QS/regtest-cdft-5/He2H-mixed-cdft-4.inp @@ -9,7 +9,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE He2H.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 5 @@ -23,7 +22,6 @@ @SET BECKE_STR_2 -3.951144435823 @SET BECKE_TARGET_2b 2.3 @SET BECKE_STR_2b -0.538906046282 - ! Use slightly perturbed values to avoid linear dependencies ! He+ [H He]0 @SET BECKE_TARGET_1 1.2 @@ -35,43 +33,37 @@ @SET BECKE_STR_2P -3.851144435823 @SET BECKE_TARGET_2b 2.3 @SET BECKE_STR_2bP -0.438906046282 - @SET BECKE_GLOBAL_CUTOFF FALSE @SET BECKE_CUTOFF_ELEMENT TRUE - @SET BECKE_ADJUST_SIZE TRUE - @SET BECKE_ATOMIC_CHARGES FALSE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL &MULTIPLE_FORCE_EVALS FORCE_EVAL_ORDER 2 3 4 5 6 7 8 9 MULTIPLE_SUBSYS F -&END +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL METHOD MIXED &MIXED MIXING_TYPE MIXED_CDFT NGROUPS 1 &MIXED_CDFT - LAMBDA 1.0 - COUPLING 1 - CI TRUE - NONORTHO_COUPLING TRUE BLOCK_DIAGONALIZE TRUE + CI TRUE + COUPLING 1 + LAMBDA 1.0 + NONORTHO_COUPLING TRUE &BLOCK_DIAGONALIZE BLOCK 1 2 BLOCK 3 4 @@ -85,80 +77,80 @@ &END MIXED_CDFT &PRINT &PROGRAM_RUN_INFO - &END + &END PROGRAM_RUN_INFO &END PRINT &END MIXED - @include subsys.inc +@include subsys.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @SET PROJECT_NAME ${NAME}-state-1a - @SET WFN_FILE ${WFN_FILE_1} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@SET PROJECT_NAME ${NAME}-state-1a +@SET WFN_FILE ${WFN_FILE_1} +@include dft-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1b} - @SET BECKE_TARGET ${BECKE_TARGET_1b} - @SET PROJECT_NAME ${NAME}-state-1b - @SET WFN_FILE ${WFN_FILE_1b} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_1b} +@SET BECKE_TARGET ${BECKE_TARGET_1b} +@SET PROJECT_NAME ${NAME}-state-1b +@SET WFN_FILE ${WFN_FILE_1b} +@include dft-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1P} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @SET PROJECT_NAME ${NAME}-state-1aP - @SET WFN_FILE ${WFN_FILE_1} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_1P} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@SET PROJECT_NAME ${NAME}-state-1aP +@SET WFN_FILE ${WFN_FILE_1} +@include dft-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1bP} - @SET BECKE_TARGET ${BECKE_TARGET_1b} - @SET PROJECT_NAME ${NAME}-state-1bP - @SET WFN_FILE ${WFN_FILE_1b} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_1bP} +@SET BECKE_TARGET ${BECKE_TARGET_1b} +@SET PROJECT_NAME ${NAME}-state-1bP +@SET WFN_FILE ${WFN_FILE_1b} +@include dft-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_2} - @SET BECKE_TARGET ${BECKE_TARGET_2} - @SET PROJECT_NAME ${NAME}-state-2a - @SET WFN_FILE ${WFN_FILE_2} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_2} +@SET BECKE_TARGET ${BECKE_TARGET_2} +@SET PROJECT_NAME ${NAME}-state-2a +@SET WFN_FILE ${WFN_FILE_2} +@include dft-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_2b} - @SET BECKE_TARGET ${BECKE_TARGET_2b} - @SET PROJECT_NAME ${NAME}-state-2b - @SET WFN_FILE ${WFN_FILE_2b} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_2b} +@SET BECKE_TARGET ${BECKE_TARGET_2b} +@SET PROJECT_NAME ${NAME}-state-2b +@SET WFN_FILE ${WFN_FILE_2b} +@include dft-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_2P} - @SET BECKE_TARGET ${BECKE_TARGET_2} - @SET PROJECT_NAME ${NAME}-state-2aP - @SET WFN_FILE ${WFN_FILE_2} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_2P} +@SET BECKE_TARGET ${BECKE_TARGET_2} +@SET PROJECT_NAME ${NAME}-state-2aP +@SET WFN_FILE ${WFN_FILE_2} +@include dft-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_2bP} - @SET BECKE_TARGET ${BECKE_TARGET_2b} - @SET PROJECT_NAME ${NAME}-state-2bP - @SET WFN_FILE ${WFN_FILE_2b} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_2bP} +@SET BECKE_TARGET ${BECKE_TARGET_2b} +@SET PROJECT_NAME ${NAME}-state-2bP +@SET WFN_FILE ${WFN_FILE_2b} +@include dft-common-params.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-5/He2H-noconstraint.inp b/tests/QS/regtest-cdft-5/He2H-noconstraint.inp index cf0165a2b7..00ef447d18 100644 --- a/tests/QS/regtest-cdft-5/He2H-noconstraint.inp +++ b/tests/QS/regtest-cdft-5/He2H-noconstraint.inp @@ -5,7 +5,6 @@ @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE He2H.xyz - @SET BECKE_ACTIVE FALSE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 0 @@ -15,30 +14,23 @@ ! He H+ @SET BECKE_TARGET_2 2.0 @SET BECKE_STR_2 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE FALSE - @SET BECKE_ATOMIC_CHARGES FALSE - @SET BECKE_CAVITY_CONFINE FALSE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP FALSE - @SET BECKE_IN_MEMORY FALSE - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD QS - @include dft-common-params.inc - @include subsys.inc +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-1.inp b/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-1.inp index 76db3c1a45..58841daa49 100644 --- a/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-1.inp +++ b/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-1.inp @@ -3,12 +3,10 @@ @SET WFN_FILE_2 He2-energy-diag-1_0.wfn @SET PROJECT_NAME He2-cdft-alphabeta-diag-1 @SET NAME ${PROJECT_NAME} - @SET WRITE_WFN 1 @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE He2.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 20 @@ -22,50 +20,40 @@ @SET BECKE_STR_2 0.0 @SET BECKE_TARGET_2_2 -1.0 @SET BECKE_STR_2_2 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE FALSE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - @SET NGROUPS 1 - @SET OPTIMIZER NEWTON @SET JACOBIAN_TYPE FD1 @SET JACOBIAN_FREQ_1 2 @SET JACOBIAN_FREQ_2 1 @SET BROYDEN_TYPE BT1 - @SET RESTART_JACOBIAN TRUE @SET JACOB_VEC1 -120000000.0 @SET JACOB_VEC2 0.0 @SET JACOB_VEC3 0.0 @SET JACOB_VEC4 -90.0 - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_STR2 ${BECKE_STR_1_2} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @SET BECKE_TARGET2 ${BECKE_TARGET_1_2} - @SET PROJECT_NAME ${NAME} - @SET WFN_FILE ${WFN_FILE_1} - @include subsys.inc - @include dft-common-params-alphabeta.inc -&END FORCE_EVAL \ No newline at end of file +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_STR2 ${BECKE_STR_1_2} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@SET BECKE_TARGET2 ${BECKE_TARGET_1_2} +@SET PROJECT_NAME ${NAME} +@SET WFN_FILE ${WFN_FILE_1} +@include subsys.inc +@include dft-common-params-alphabeta.inc +&END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-2.inp b/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-2.inp index 2f6798ac4b..68cbda7c83 100644 --- a/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-2.inp +++ b/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-2.inp @@ -3,12 +3,10 @@ @SET WFN_FILE_2 He2-energy-diag-1_0.wfn @SET PROJECT_NAME He2-cdft-alphabeta-diag-2 @SET NAME ${PROJECT_NAME} - @SET WRITE_WFN 1 @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE He2.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 20 @@ -22,50 +20,40 @@ @SET BECKE_STR_2 0.0 @SET BECKE_TARGET_2_2 -1.0 @SET BECKE_STR_2_2 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE FALSE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - @SET NGROUPS 1 - @SET OPTIMIZER NEWTON @SET JACOBIAN_TYPE FD1 @SET JACOBIAN_FREQ_1 2 @SET JACOBIAN_FREQ_2 1 @SET BROYDEN_TYPE BT1 - @SET RESTART_JACOBIAN TRUE @SET JACOB_VEC1 +120000000.0 @SET JACOB_VEC2 0.0 @SET JACOB_VEC3 0.0 @SET JACOB_VEC4 -90.0 - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_2} - @SET BECKE_STR2 ${BECKE_STR_2_2} - @SET BECKE_TARGET ${BECKE_TARGET_2} - @SET BECKE_TARGET2 ${BECKE_TARGET_2_2} - @SET PROJECT_NAME ${NAME} - @SET WFN_FILE ${WFN_FILE_2} - @include subsys.inc - @include dft-common-params-alphabeta.inc -&END FORCE_EVAL \ No newline at end of file +@SET BECKE_STR ${BECKE_STR_2} +@SET BECKE_STR2 ${BECKE_STR_2_2} +@SET BECKE_TARGET ${BECKE_TARGET_2} +@SET BECKE_TARGET2 ${BECKE_TARGET_2_2} +@SET PROJECT_NAME ${NAME} +@SET WFN_FILE ${WFN_FILE_2} +@include subsys.inc +@include dft-common-params-alphabeta.inc +&END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-3.inp b/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-3.inp index 3ca5a26890..7c2e009333 100644 --- a/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-3.inp +++ b/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-3.inp @@ -3,12 +3,10 @@ @SET WFN_FILE_2 He2-energy-diag-1_0.wfn @SET PROJECT_NAME He2-cdft-alphabeta-diag-3 @SET NAME ${PROJECT_NAME} - @SET WRITE_WFN 1 @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE He2.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 20 @@ -22,50 +20,40 @@ @SET BECKE_STR_2 0.0 @SET BECKE_TARGET_2_2 -1.0 @SET BECKE_STR_2_2 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE FALSE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - @SET NGROUPS 1 - @SET OPTIMIZER NEWTON @SET JACOBIAN_TYPE FD1 @SET JACOBIAN_FREQ_1 1 @SET JACOBIAN_FREQ_2 1 @SET BROYDEN_TYPE BT1 - @SET RESTART_JACOBIAN FALSE @SET JACOB_VEC1 -120000000.0 @SET JACOB_VEC2 0.0 @SET JACOB_VEC3 0.0 @SET JACOB_VEC4 -90.0 - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_STR2 ${BECKE_STR_1_2} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @SET BECKE_TARGET2 ${BECKE_TARGET_1_2} - @SET PROJECT_NAME ${NAME} - @SET WFN_FILE ${WFN_FILE_1} - @include subsys.inc - @include dft-common-params-alphabeta-twojacobi.inc -&END FORCE_EVAL \ No newline at end of file +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_STR2 ${BECKE_STR_1_2} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@SET BECKE_TARGET2 ${BECKE_TARGET_1_2} +@SET PROJECT_NAME ${NAME} +@SET WFN_FILE ${WFN_FILE_1} +@include subsys.inc +@include dft-common-params-alphabeta-twojacobi.inc +&END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-md-1.inp b/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-md-1.inp index b69cb20384..43e78ea5cf 100644 --- a/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-md-1.inp +++ b/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-md-1.inp @@ -3,12 +3,10 @@ @SET WFN_FILE_2 He2-energy-diag-1_0.wfn @SET PROJECT_NAME He2-cdft-alphabeta-diag-md-1 @SET NAME ${PROJECT_NAME} - @SET WRITE_WFN 1 @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE He2.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 20 @@ -22,24 +20,16 @@ @SET BECKE_STR_2 0.0 @SET BECKE_TARGET_2_2 -1.0 @SET BECKE_STR_2_2 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE FALSE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - @SET NGROUPS 1 - @SET OPTIMIZER NEWTON @SET JACOBIAN_TYPE FD1 ! On each MD step, reuse Jacobian for 10 CDFT SCF iterations @@ -47,17 +37,15 @@ ! Each MD step, construct new Jacobian @SET JACOBIAN_FREQ_2 1 @SET BROYDEN_TYPE BT1 - @SET RESTART_JACOBIAN FALSE @SET JACOB_VEC1 -120000000.0 @SET JACOB_VEC2 0.0 @SET JACOB_VEC3 0.0 @SET JACOB_VEC4 -90.0 - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE MD - PRINT_LEVEL MEDIUM &END GLOBAL &MOTION @@ -68,12 +56,12 @@ &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_STR2 ${BECKE_STR_1_2} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @SET BECKE_TARGET2 ${BECKE_TARGET_1_2} - @SET PROJECT_NAME ${NAME} - @SET WFN_FILE ${WFN_FILE_1} - @include subsys.inc - @include dft-common-params-alphabeta.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_STR2 ${BECKE_STR_1_2} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@SET BECKE_TARGET2 ${BECKE_TARGET_1_2} +@SET PROJECT_NAME ${NAME} +@SET WFN_FILE ${WFN_FILE_1} +@include subsys.inc +@include dft-common-params-alphabeta.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-md-2.inp b/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-md-2.inp index 84335e3fa2..6c36da2845 100644 --- a/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-md-2.inp +++ b/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-md-2.inp @@ -3,12 +3,10 @@ @SET WFN_FILE_2 He2-energy-diag-1_0.wfn @SET PROJECT_NAME He2-cdft-alphabeta-diag-md-2 @SET NAME ${PROJECT_NAME} - @SET WRITE_WFN 1 @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE He2.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 20 @@ -22,24 +20,16 @@ @SET BECKE_STR_2 0.0 @SET BECKE_TARGET_2_2 -1.0 @SET BECKE_STR_2_2 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE FALSE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - @SET NGROUPS 1 - @SET OPTIMIZER NEWTON @SET JACOBIAN_TYPE FD1 ! On each MD step, reuse Jacobian for 10 CDFT SCF iterations @@ -47,17 +37,15 @@ ! Each MD step, reuse old Jacobian @SET JACOBIAN_FREQ_2 0 @SET BROYDEN_TYPE BT1 - @SET RESTART_JACOBIAN FALSE @SET JACOB_VEC1 -120000000.0 @SET JACOB_VEC2 0.0 @SET JACOB_VEC3 0.0 @SET JACOB_VEC4 -90.0 - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE MD - PRINT_LEVEL MEDIUM &END GLOBAL &MOTION @@ -68,12 +56,12 @@ &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_STR2 ${BECKE_STR_1_2} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @SET BECKE_TARGET2 ${BECKE_TARGET_1_2} - @SET PROJECT_NAME ${NAME} - @SET WFN_FILE ${WFN_FILE_1} - @include subsys.inc - @include dft-common-params-alphabeta.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_STR2 ${BECKE_STR_1_2} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@SET BECKE_TARGET2 ${BECKE_TARGET_1_2} +@SET PROJECT_NAME ${NAME} +@SET WFN_FILE ${WFN_FILE_1} +@include subsys.inc +@include dft-common-params-alphabeta.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-md-3.inp b/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-md-3.inp index 2dcf2192d4..140abeefb7 100644 --- a/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-md-3.inp +++ b/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-md-3.inp @@ -3,12 +3,10 @@ @SET WFN_FILE_2 He2-energy-diag-1_0.wfn @SET PROJECT_NAME He2-cdft-alphabeta-diag-md-3 @SET NAME ${PROJECT_NAME} - @SET WRITE_WFN 1 @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE He2.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 20 @@ -22,24 +20,16 @@ @SET BECKE_STR_2 0.0 @SET BECKE_TARGET_2_2 -1.0 @SET BECKE_STR_2_2 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE FALSE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - @SET NGROUPS 1 - @SET OPTIMIZER NEWTON @SET JACOBIAN_TYPE FD1 ! On each MD step, reuse Jacobian for 2 CDFT SCF iterations @@ -47,17 +37,15 @@ ! Each MD step, rebuild Jacobian @SET JACOBIAN_FREQ_2 1 @SET BROYDEN_TYPE BT1 - @SET RESTART_JACOBIAN FALSE @SET JACOB_VEC1 -120000000.0 @SET JACOB_VEC2 0.0 @SET JACOB_VEC3 0.0 @SET JACOB_VEC4 -90.0 - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE MD - PRINT_LEVEL MEDIUM &END GLOBAL &MOTION @@ -68,12 +56,12 @@ &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_STR2 ${BECKE_STR_1_2} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @SET BECKE_TARGET2 ${BECKE_TARGET_1_2} - @SET PROJECT_NAME ${NAME} - @SET WFN_FILE ${WFN_FILE_1} - @include subsys.inc - @include dft-common-params-alphabeta.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_STR2 ${BECKE_STR_1_2} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@SET BECKE_TARGET2 ${BECKE_TARGET_1_2} +@SET PROJECT_NAME ${NAME} +@SET WFN_FILE ${WFN_FILE_1} +@include subsys.inc +@include dft-common-params-alphabeta.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-md-4.inp b/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-md-4.inp index 5946c653c0..1a41a4f4e9 100644 --- a/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-md-4.inp +++ b/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-md-4.inp @@ -3,12 +3,10 @@ @SET WFN_FILE_2 He2-energy-diag-1_0.wfn @SET PROJECT_NAME He2-cdft-alphabeta-diag-md-4 @SET NAME ${PROJECT_NAME} - @SET WRITE_WFN 1 @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE He2.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 20 @@ -22,24 +20,16 @@ @SET BECKE_STR_2 0.0 @SET BECKE_TARGET_2_2 -1.0 @SET BECKE_STR_2_2 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE FALSE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - @SET NGROUPS 1 - @SET OPTIMIZER NEWTON @SET JACOBIAN_TYPE FD1 ! On each MD step, reuse Jacobian for 2 CDFT SCF iterations @@ -47,17 +37,15 @@ ! Each MD step, reuse old Jacobian @SET JACOBIAN_FREQ_2 0 @SET BROYDEN_TYPE BT1 - @SET RESTART_JACOBIAN FALSE @SET JACOB_VEC1 -120000000.0 @SET JACOB_VEC2 0.0 @SET JACOB_VEC3 0.0 @SET JACOB_VEC4 -90.0 - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE MD - PRINT_LEVEL MEDIUM &END GLOBAL &MOTION @@ -68,12 +56,12 @@ &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_STR2 ${BECKE_STR_1_2} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @SET BECKE_TARGET2 ${BECKE_TARGET_1_2} - @SET PROJECT_NAME ${NAME} - @SET WFN_FILE ${WFN_FILE_1} - @include subsys.inc - @include dft-common-params-alphabeta.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_STR2 ${BECKE_STR_1_2} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@SET BECKE_TARGET2 ${BECKE_TARGET_1_2} +@SET PROJECT_NAME ${NAME} +@SET WFN_FILE ${WFN_FILE_1} +@include subsys.inc +@include dft-common-params-alphabeta.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-diag/He2-cdft-diag-1.inp b/tests/QS/regtest-cdft-diag/He2-cdft-diag-1.inp index 202d5e7cce..fbc8134165 100644 --- a/tests/QS/regtest-cdft-diag/He2-cdft-diag-1.inp +++ b/tests/QS/regtest-cdft-diag/He2-cdft-diag-1.inp @@ -3,12 +3,10 @@ @SET WFN_FILE_2 He2-energy-diag-1_0.wfn @SET PROJECT_NAME He2-cdft-diag-1 @SET NAME ${PROJECT_NAME} - @SET WRITE_WFN 1 @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE He2.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 20 @@ -18,42 +16,33 @@ ! He H+ @SET BECKE_TARGET_2 -1.0 @SET BECKE_STR_2 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE FALSE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - @SET NGROUPS 1 - @SET OPTIMIZER BISECT @SET JACOBIAN_TYPE FD1 @SET JACOBIAN_FREQ_1 1 @SET JACOBIAN_FREQ_2 1 @SET BROYDEN_TYPE BT1 - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @SET PROJECT_NAME ${NAME} - @SET WFN_FILE ${WFN_FILE_1} - @include subsys.inc - @include dft-common-params.inc -&END FORCE_EVAL \ No newline at end of file +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@SET PROJECT_NAME ${NAME} +@SET WFN_FILE ${WFN_FILE_1} +@include subsys.inc +@include dft-common-params.inc +&END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-diag/He2-cdft-diag-2.inp b/tests/QS/regtest-cdft-diag/He2-cdft-diag-2.inp index d9ad0d87ed..d2770b0325 100644 --- a/tests/QS/regtest-cdft-diag/He2-cdft-diag-2.inp +++ b/tests/QS/regtest-cdft-diag/He2-cdft-diag-2.inp @@ -3,12 +3,10 @@ @SET WFN_FILE_2 He2-energy-diag-1_0.wfn @SET PROJECT_NAME He2-cdft-diag-2 @SET NAME ${PROJECT_NAME} - @SET WRITE_WFN 1 @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE He2.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 20 @@ -18,42 +16,33 @@ ! He H+ @SET BECKE_TARGET_2 -1.0 @SET BECKE_STR_2 0.0 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE FALSE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - @SET NGROUPS 1 - @SET OPTIMIZER BISECT @SET JACOBIAN_TYPE FD1 @SET JACOBIAN_FREQ_1 1 @SET JACOBIAN_FREQ_2 1 @SET BROYDEN_TYPE BT1 - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_2} - @SET BECKE_TARGET ${BECKE_TARGET_2} - @SET PROJECT_NAME ${NAME} - @SET WFN_FILE ${WFN_FILE_2} - @include subsys.inc - @include dft-common-params.inc -&END FORCE_EVAL \ No newline at end of file +@SET BECKE_STR ${BECKE_STR_2} +@SET BECKE_TARGET ${BECKE_TARGET_2} +@SET PROJECT_NAME ${NAME} +@SET WFN_FILE ${WFN_FILE_2} +@include subsys.inc +@include dft-common-params.inc +&END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-diag/He2-energy-diag.inp b/tests/QS/regtest-cdft-diag/He2-energy-diag.inp index 0a995f7fb7..d915e28c81 100644 --- a/tests/QS/regtest-cdft-diag/He2-energy-diag.inp +++ b/tests/QS/regtest-cdft-diag/He2-energy-diag.inp @@ -3,12 +3,10 @@ @SET WFN_FILE_2 He2-energy-diag-1_0.wfn @SET PROJECT_NAME He2-energy-diag @SET NAME ${PROJECT_NAME} - @SET WRITE_WFN 1 @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE He2.xyz - @SET BECKE_ACTIVE FALSE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 20 @@ -18,42 +16,33 @@ ! He H+ @SET BECKE_TARGET_2 -1.0 @SET BECKE_STR_2 0.843750000000 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE FALSE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - @SET NGROUPS 1 - @SET OPTIMIZER BISECT @SET JACOBIAN_TYPE FD1 @SET JACOBIAN_FREQ_1 1 @SET JACOBIAN_FREQ_2 1 @SET BROYDEN_TYPE BT1 - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @SET PROJECT_NAME ${NAME} - @SET WFN_FILE ${WFN_FILE_1} - @include subsys.inc - @include dft-common-params.inc -&END FORCE_EVAL \ No newline at end of file +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@SET PROJECT_NAME ${NAME} +@SET WFN_FILE ${WFN_FILE_1} +@include subsys.inc +@include dft-common-params.inc +&END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-diag/He2-mixed-cdft-alphabeta-diag-1.inp b/tests/QS/regtest-cdft-diag/He2-mixed-cdft-alphabeta-diag-1.inp index cd246bb8a9..e0e938c5e2 100644 --- a/tests/QS/regtest-cdft-diag/He2-mixed-cdft-alphabeta-diag-1.inp +++ b/tests/QS/regtest-cdft-diag/He2-mixed-cdft-alphabeta-diag-1.inp @@ -3,12 +3,10 @@ @SET WFN_FILE_2 He2-cdft-alphabeta-diag-2-1_0.wfn @SET PROJECT_NAME He2-mixed-cdft-alphabeta-diag-1 @SET NAME ${PROJECT_NAME} - @SET WRITE_WFN 0 @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE He2.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 200 @@ -22,62 +20,52 @@ @SET BECKE_STR_2 0.430774801634 @SET BECKE_TARGET_2_2 -1.0 @SET BECKE_STR_2_2 89.999997335137 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE FALSE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - @SET NGROUPS 1 - @SET OPTIMIZER NEWTON @SET JACOBIAN_TYPE FD1 @SET JACOBIAN_FREQ_1 2 @SET JACOBIAN_FREQ_2 1 @SET BROYDEN_TYPE BT1 - @SET RESTART_JACOBIAN TRUE @SET JACOB_VEC1 +120000000.0 @SET JACOB_VEC2 0.0 @SET JACOB_VEC3 0.0 @SET JACOB_VEC4 -90.0 - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL &MULTIPLE_FORCE_EVALS FORCE_EVAL_ORDER 2 3 MULTIPLE_SUBSYS F -&END +&END MULTIPLE_FORCE_EVALS &FORCE_EVAL METHOD MIXED &MIXED MIXING_TYPE MIXED_CDFT - NGROUPS ${NGROUPS} + NGROUPS ${NGROUPS} &MIXED_CDFT - LAMBDA 1.0 COUPLING 1 - LOWDIN TRUE ! Threshold for determining which MOs to include in coupling calculation EPS_OCCUPIED 1.0E-2 ! Use SVD to invert MO overlap matrix. This is recommended with fractionally occupied MOs ! because it allows nearly orthogonal MOs to be removed from the coupling calculation ! (i.e. we calculate the pseudoinverse) EPS_SVD 1.0E-8 + LAMBDA 1.0 + LOWDIN TRUE ! By default, MOs get scaled with occupation numbers before coupling calculation ! SCALE_WITH_OCCUPATION_NUMBERS FALSE &PRINT @@ -86,36 +74,35 @@ ! Useful for determing how changing the values of EPS_OCCUPIED/SVD ! and SCALE_WITH_OCCUPATION_NUMBERS affect the value of the MO overlap MO_OVERLAP_EIGENVALUES - &END + &END PROGRAM_RUN_INFO &END PRINT &END MIXED_CDFT &PRINT &PROGRAM_RUN_INFO - &END + &END PROGRAM_RUN_INFO &END PRINT &END MIXED - @include subsys.inc +@include subsys.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_STR2 ${BECKE_STR_1_2} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @SET BECKE_TARGET2 ${BECKE_TARGET_1_2} - @SET PROJECT_NAME ${NAME}-state1 - @SET WFN_FILE ${WFN_FILE_1} - @include dft-common-params-alphabeta.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_STR2 ${BECKE_STR_1_2} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@SET BECKE_TARGET2 ${BECKE_TARGET_1_2} +@SET PROJECT_NAME ${NAME}-state1 +@SET WFN_FILE ${WFN_FILE_1} +@include dft-common-params-alphabeta.inc &END FORCE_EVAL - &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_2} - @SET BECKE_STR2 ${BECKE_STR_2_2} - @SET BECKE_TARGET ${BECKE_TARGET_2} - @SET BECKE_TARGET2 ${BECKE_TARGET_2_2} - @SET PROJECT_NAME ${NAME}-state2 - @SET WFN_FILE ${WFN_FILE_2} - @include dft-common-params-alphabeta.inc +@SET BECKE_STR ${BECKE_STR_2} +@SET BECKE_STR2 ${BECKE_STR_2_2} +@SET BECKE_TARGET ${BECKE_TARGET_2} +@SET BECKE_TARGET2 ${BECKE_TARGET_2_2} +@SET PROJECT_NAME ${NAME}-state2 +@SET WFN_FILE ${WFN_FILE_2} +@include dft-common-params-alphabeta.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-1.inp b/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-1.inp index fd39b4b1fc..f29ce0bfa0 100644 --- a/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-1.inp +++ b/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-1.inp @@ -3,12 +3,10 @@ @SET WFN_FILE_2 He2-cdft-diag-2-1_0.wfn @SET PROJECT_NAME He2-mixed-cdft-diag-1 @SET NAME ${PROJECT_NAME} - @SET WRITE_WFN 0 @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE He2.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 200 @@ -18,56 +16,47 @@ ! He H+ @SET BECKE_TARGET_2 -1.0 @SET BECKE_STR_2 0.843750000000 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE FALSE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - @SET NGROUPS 1 - @SET OPTIMIZER BISECT @SET JACOBIAN_TYPE FD1 @SET JACOBIAN_FREQ_1 1 @SET JACOBIAN_FREQ_2 1 @SET BROYDEN_TYPE BT1 - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL &MULTIPLE_FORCE_EVALS FORCE_EVAL_ORDER 2 3 MULTIPLE_SUBSYS F -&END +&END MULTIPLE_FORCE_EVALS &FORCE_EVAL METHOD MIXED &MIXED MIXING_TYPE MIXED_CDFT - NGROUPS ${NGROUPS} + NGROUPS ${NGROUPS} &MIXED_CDFT - LAMBDA 1.0 COUPLING 1 - LOWDIN TRUE ! Threshold for determining which MOs to include in coupling calculation EPS_OCCUPIED 1.0E-2 ! Use SVD to invert MO overlap matrix. This is recommended with fractionally occupied MOs ! because it allows nearly orthogonal MOs to be removed from the coupling calculation ! (i.e. we calculate the pseudoinverse) EPS_SVD 1.0E-7 + LAMBDA 1.0 + LOWDIN TRUE ! By default, MOs get scaled with occupation numbers before coupling calculation ! SCALE_WITH_OCCUPATION_NUMBERS FALSE &PRINT @@ -77,32 +66,31 @@ ! and SCALE_WITH_OCCUPATION_NUMBERS affect the value of the MO overlap MO_OVERLAP_EIGENVALUES MO_OVERLAP_MATRIX - &END + &END PROGRAM_RUN_INFO &END PRINT &END MIXED_CDFT &PRINT &PROGRAM_RUN_INFO - &END + &END PROGRAM_RUN_INFO &END PRINT &END MIXED - @include subsys.inc +@include subsys.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @SET PROJECT_NAME ${NAME}-state1 - @SET WFN_FILE ${WFN_FILE_1} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@SET PROJECT_NAME ${NAME}-state1 +@SET WFN_FILE ${WFN_FILE_1} +@include dft-common-params.inc &END FORCE_EVAL - &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_2} - @SET BECKE_TARGET ${BECKE_TARGET_2} - @SET PROJECT_NAME ${NAME}-state2 - @SET WFN_FILE ${WFN_FILE_2} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_2} +@SET BECKE_TARGET ${BECKE_TARGET_2} +@SET PROJECT_NAME ${NAME}-state2 +@SET WFN_FILE ${WFN_FILE_2} +@include dft-common-params.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-2.inp b/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-2.inp index cd12bf11f9..3418c9819c 100644 --- a/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-2.inp +++ b/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-2.inp @@ -3,12 +3,10 @@ @SET WFN_FILE_2 He2-cdft-diag-2-1_0.wfn @SET PROJECT_NAME He2-mixed-cdft-diag-2 @SET NAME ${PROJECT_NAME} - @SET WRITE_WFN 0 @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE He2.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 200 @@ -18,56 +16,47 @@ ! He H+ @SET BECKE_TARGET_2 -1.0 @SET BECKE_STR_2 0.843750000000 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE FALSE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - @SET NGROUPS 1 - @SET OPTIMIZER BISECT @SET JACOBIAN_TYPE FD1 @SET JACOBIAN_FREQ_1 1 @SET JACOBIAN_FREQ_2 1 @SET BROYDEN_TYPE BT1 - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL &MULTIPLE_FORCE_EVALS FORCE_EVAL_ORDER 2 3 MULTIPLE_SUBSYS F -&END +&END MULTIPLE_FORCE_EVALS &FORCE_EVAL METHOD MIXED &MIXED MIXING_TYPE MIXED_CDFT - NGROUPS ${NGROUPS} + NGROUPS ${NGROUPS} &MIXED_CDFT - LAMBDA 1.0 COUPLING 1 - LOWDIN TRUE ! Threshold for determining which MOs to include in coupling calculation EPS_OCCUPIED 0.0 ! Use SVD to invert MO overlap matrix. This is recommended with fractionally occupied MOs ! because it allows nearly orthogonal MOs to be removed from the coupling calculation ! (i.e. we calculate the pseudoinverse) EPS_SVD 1.0E-7 + LAMBDA 1.0 + LOWDIN TRUE ! By default, MOs get scaled with occupation numbers before coupling calculation ! SCALE_WITH_OCCUPATION_NUMBERS FALSE &PRINT @@ -76,32 +65,31 @@ ! Useful for determing how changing the values of EPS_OCCUPIED/SVD ! and SCALE_WITH_OCCUPATION_NUMBERS affect the value of the MO overlap MO_OVERLAP_EIGENVALUES - &END + &END PROGRAM_RUN_INFO &END PRINT &END MIXED_CDFT &PRINT &PROGRAM_RUN_INFO - &END + &END PROGRAM_RUN_INFO &END PRINT &END MIXED - @include subsys.inc +@include subsys.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @SET PROJECT_NAME ${NAME}-state1 - @SET WFN_FILE ${WFN_FILE_1} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@SET PROJECT_NAME ${NAME}-state1 +@SET WFN_FILE ${WFN_FILE_1} +@include dft-common-params.inc &END FORCE_EVAL - &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_2} - @SET BECKE_TARGET ${BECKE_TARGET_2} - @SET PROJECT_NAME ${NAME}-state2 - @SET WFN_FILE ${WFN_FILE_2} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_2} +@SET BECKE_TARGET ${BECKE_TARGET_2} +@SET PROJECT_NAME ${NAME}-state2 +@SET WFN_FILE ${WFN_FILE_2} +@include dft-common-params.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-3.inp b/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-3.inp index 6143b71dee..8a69255bfe 100644 --- a/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-3.inp +++ b/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-3.inp @@ -3,12 +3,10 @@ @SET WFN_FILE_2 He2-cdft-diag-2-1_0.wfn @SET PROJECT_NAME He2-mixed-cdft-diag-3 @SET NAME ${PROJECT_NAME} - @SET WRITE_WFN 0 @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE He2.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 200 @@ -18,56 +16,47 @@ ! He H+ @SET BECKE_TARGET_2 -1.0 @SET BECKE_STR_2 0.843750000000 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE FALSE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - @SET NGROUPS 1 - @SET OPTIMIZER BISECT @SET JACOBIAN_TYPE FD1 @SET JACOBIAN_FREQ_1 1 @SET JACOBIAN_FREQ_2 1 @SET BROYDEN_TYPE BT1 - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL &MULTIPLE_FORCE_EVALS FORCE_EVAL_ORDER 2 3 MULTIPLE_SUBSYS F -&END +&END MULTIPLE_FORCE_EVALS &FORCE_EVAL METHOD MIXED &MIXED MIXING_TYPE MIXED_CDFT - NGROUPS ${NGROUPS} + NGROUPS ${NGROUPS} &MIXED_CDFT - LAMBDA 1.0 COUPLING 1 - LOWDIN TRUE ! Threshold for determining which MOs to include in coupling calculation EPS_OCCUPIED 0.0 ! Use SVD to invert MO overlap matrix. This is recommended with fractionally occupied MOs ! because it allows nearly orthogonal MOs to be removed from the coupling calculation ! (i.e. we calculate the pseudoinverse) EPS_SVD 1.0E-2 + LAMBDA 1.0 + LOWDIN TRUE ! By default, MOs get scaled with occupation numbers before coupling calculation ! SCALE_WITH_OCCUPATION_NUMBERS FALSE &PRINT @@ -76,32 +65,31 @@ ! Useful for determing how changing the values of EPS_OCCUPIED/SVD ! and SCALE_WITH_OCCUPATION_NUMBERS affect the value of the MO overlap MO_OVERLAP_EIGENVALUES - &END + &END PROGRAM_RUN_INFO &END PRINT &END MIXED_CDFT &PRINT &PROGRAM_RUN_INFO - &END + &END PROGRAM_RUN_INFO &END PRINT &END MIXED - @include subsys.inc +@include subsys.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @SET PROJECT_NAME ${NAME}-state1 - @SET WFN_FILE ${WFN_FILE_1} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@SET PROJECT_NAME ${NAME}-state1 +@SET WFN_FILE ${WFN_FILE_1} +@include dft-common-params.inc &END FORCE_EVAL - &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_2} - @SET BECKE_TARGET ${BECKE_TARGET_2} - @SET PROJECT_NAME ${NAME}-state2 - @SET WFN_FILE ${WFN_FILE_2} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_2} +@SET BECKE_TARGET ${BECKE_TARGET_2} +@SET PROJECT_NAME ${NAME}-state2 +@SET WFN_FILE ${WFN_FILE_2} +@include dft-common-params.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-5.inp b/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-5.inp index bfa8009d95..c0d4aaee41 100644 --- a/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-5.inp +++ b/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-5.inp @@ -3,12 +3,10 @@ @SET WFN_FILE_2 He2-cdft-diag-2-1_0.wfn @SET PROJECT_NAME He2-mixed-cdft-diag-5 @SET NAME ${PROJECT_NAME} - @SET WRITE_WFN 0 @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE He2.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 200 @@ -18,56 +16,47 @@ ! He H+ @SET BECKE_TARGET_2 -1.0 @SET BECKE_STR_2 0.843750000000 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE FALSE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - @SET NGROUPS 1 - @SET OPTIMIZER BISECT @SET JACOBIAN_TYPE FD1 @SET JACOBIAN_FREQ_1 1 @SET JACOBIAN_FREQ_2 1 @SET BROYDEN_TYPE BT1 - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL &MULTIPLE_FORCE_EVALS FORCE_EVAL_ORDER 2 3 MULTIPLE_SUBSYS F -&END +&END MULTIPLE_FORCE_EVALS &FORCE_EVAL METHOD MIXED &MIXED MIXING_TYPE MIXED_CDFT - NGROUPS ${NGROUPS} + NGROUPS ${NGROUPS} &MIXED_CDFT - LAMBDA 1.0 COUPLING 1 - LOWDIN TRUE ! Threshold for determining which MOs to include in coupling calculation EPS_OCCUPIED 1.0E-3 ! Use SVD to invert MO overlap matrix. This is recommended with fractionally occupied MOs ! because it allows nearly orthogonal MOs to be removed from the coupling calculation ! (i.e. we calculate the pseudoinverse) EPS_SVD 1.0E-2 + LAMBDA 1.0 + LOWDIN TRUE ! By default, MOs get scaled with occupation numbers before coupling calculation ! SCALE_WITH_OCCUPATION_NUMBERS FALSE &PRINT @@ -76,32 +65,31 @@ ! Useful for determing how changing the values of EPS_OCCUPIED/SVD ! and SCALE_WITH_OCCUPATION_NUMBERS affect the value of the MO overlap MO_OVERLAP_EIGENVALUES - &END + &END PROGRAM_RUN_INFO &END PRINT &END MIXED_CDFT &PRINT &PROGRAM_RUN_INFO - &END + &END PROGRAM_RUN_INFO &END PRINT &END MIXED - @include subsys.inc +@include subsys.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @SET PROJECT_NAME ${NAME}-state1 - @SET WFN_FILE ${WFN_FILE_1} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@SET PROJECT_NAME ${NAME}-state1 +@SET WFN_FILE ${WFN_FILE_1} +@include dft-common-params.inc &END FORCE_EVAL - &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_2} - @SET BECKE_TARGET ${BECKE_TARGET_2} - @SET PROJECT_NAME ${NAME}-state2 - @SET WFN_FILE ${WFN_FILE_2} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_2} +@SET BECKE_TARGET ${BECKE_TARGET_2} +@SET PROJECT_NAME ${NAME}-state2 +@SET WFN_FILE ${WFN_FILE_2} +@include dft-common-params.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-6.inp b/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-6.inp index 4dfb9013c0..e3be1b9ee6 100644 --- a/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-6.inp +++ b/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-6.inp @@ -3,12 +3,10 @@ @SET WFN_FILE_2 He2-cdft-diag-2-1_0.wfn @SET PROJECT_NAME He2-mixed-cdft-diag-6 @SET NAME ${PROJECT_NAME} - @SET WRITE_WFN 0 @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE He2.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 200 @@ -18,56 +16,47 @@ ! He H+ @SET BECKE_TARGET_2 -1.0 @SET BECKE_STR_2 0.843750000000 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE FALSE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - @SET NGROUPS 1 - @SET OPTIMIZER BISECT @SET JACOBIAN_TYPE FD1 @SET JACOBIAN_FREQ_1 1 @SET JACOBIAN_FREQ_2 1 @SET BROYDEN_TYPE BT1 - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL &MULTIPLE_FORCE_EVALS FORCE_EVAL_ORDER 2 3 MULTIPLE_SUBSYS F -&END +&END MULTIPLE_FORCE_EVALS &FORCE_EVAL METHOD MIXED &MIXED MIXING_TYPE MIXED_CDFT - NGROUPS ${NGROUPS} + NGROUPS ${NGROUPS} &MIXED_CDFT - LAMBDA 1.0 COUPLING 1 - LOWDIN TRUE ! Threshold for determining which MOs to include in coupling calculation EPS_OCCUPIED 1.0E-3 ! Use SVD to invert MO overlap matrix. This is recommended with fractionally occupied MOs ! because it allows nearly orthogonal MOs to be removed from the coupling calculation ! (i.e. we calculate the pseudoinverse) EPS_SVD 1.0E-2 + LAMBDA 1.0 + LOWDIN TRUE ! By default, MOs get scaled with occupation numbers before coupling calculation SCALE_WITH_OCCUPATION_NUMBERS FALSE &PRINT @@ -76,32 +65,31 @@ ! Useful for determing how changing the values of EPS_OCCUPIED/SVD ! and SCALE_WITH_OCCUPATION_NUMBERS affect the value of the MO overlap MO_OVERLAP_EIGENVALUES - &END + &END PROGRAM_RUN_INFO &END PRINT &END MIXED_CDFT &PRINT &PROGRAM_RUN_INFO - &END + &END PROGRAM_RUN_INFO &END PRINT &END MIXED - @include subsys.inc +@include subsys.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @SET PROJECT_NAME ${NAME}-state1 - @SET WFN_FILE ${WFN_FILE_1} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@SET PROJECT_NAME ${NAME}-state1 +@SET WFN_FILE ${WFN_FILE_1} +@include dft-common-params.inc &END FORCE_EVAL - &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_2} - @SET BECKE_TARGET ${BECKE_TARGET_2} - @SET PROJECT_NAME ${NAME}-state2 - @SET WFN_FILE ${WFN_FILE_2} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_2} +@SET BECKE_TARGET ${BECKE_TARGET_2} +@SET PROJECT_NAME ${NAME}-state2 +@SET WFN_FILE ${WFN_FILE_2} +@include dft-common-params.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-7.inp b/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-7.inp index 189dff2e88..efd88d8d4b 100644 --- a/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-7.inp +++ b/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-7.inp @@ -3,12 +3,10 @@ @SET WFN_FILE_2 He2-cdft-diag-2-1_0.wfn @SET PROJECT_NAME He2-mixed-cdft-diag-7 @SET NAME ${PROJECT_NAME} - @SET WRITE_WFN 0 @SET CHARGE 1 @SET WRITE_CUBE FALSE @SET XYZFILE He2.xyz - @SET BECKE_ACTIVE TRUE @SET BECKE_FRAGMENT FALSE @SET MAX_SCF 200 @@ -18,56 +16,47 @@ ! He H+ @SET BECKE_TARGET_2 -1.0 @SET BECKE_STR_2 0.843750000000 - @SET BECKE_GLOBAL_CUTOFF TRUE @SET BECKE_CUTOFF_ELEMENT FALSE - @SET BECKE_ADJUST_SIZE FALSE - @SET BECKE_ATOMIC_CHARGES TRUE - @SET BECKE_CAVITY_CONFINE TRUE @SET BECKE_CAVITY_SHAPE VDW @SET BECKE_CAVITY_PRINT FALSE - @SET BECKE_SHOULD_SKIP TRUE - @SET BECKE_IN_MEMORY TRUE - @SET NGROUPS 1 - @SET OPTIMIZER BISECT @SET JACOBIAN_TYPE FD1 @SET JACOBIAN_FREQ_1 1 @SET JACOBIAN_FREQ_2 1 @SET BROYDEN_TYPE BT1 - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL &MULTIPLE_FORCE_EVALS FORCE_EVAL_ORDER 2 3 MULTIPLE_SUBSYS F -&END +&END MULTIPLE_FORCE_EVALS &FORCE_EVAL METHOD MIXED &MIXED MIXING_TYPE MIXED_CDFT - NGROUPS ${NGROUPS} + NGROUPS ${NGROUPS} &MIXED_CDFT - LAMBDA 1.0 COUPLING 1 - LOWDIN TRUE ! Threshold for determining which MOs to include in coupling calculation EPS_OCCUPIED 1.0E-3 ! Use SVD to invert MO overlap matrix. This is recommended with fractionally occupied MOs ! because it allows nearly orthogonal MOs to be removed from the coupling calculation ! (i.e. we calculate the pseudoinverse) EPS_SVD 1.0E-1 + LAMBDA 1.0 + LOWDIN TRUE ! By default, MOs get scaled with occupation numbers before coupling calculation SCALE_WITH_OCCUPATION_NUMBERS FALSE &PRINT @@ -76,32 +65,31 @@ ! Useful for determing how changing the values of EPS_OCCUPIED/SVD ! and SCALE_WITH_OCCUPATION_NUMBERS affect the value of the MO overlap MO_OVERLAP_EIGENVALUES - &END + &END PROGRAM_RUN_INFO &END PRINT &END MIXED_CDFT &PRINT &PROGRAM_RUN_INFO - &END + &END PROGRAM_RUN_INFO &END PRINT &END MIXED - @include subsys.inc +@include subsys.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_1} - @SET BECKE_TARGET ${BECKE_TARGET_1} - @SET PROJECT_NAME ${NAME}-state1 - @SET WFN_FILE ${WFN_FILE_1} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_1} +@SET BECKE_TARGET ${BECKE_TARGET_1} +@SET PROJECT_NAME ${NAME}-state1 +@SET WFN_FILE ${WFN_FILE_1} +@include dft-common-params.inc &END FORCE_EVAL - &FORCE_EVAL METHOD QS - @SET BECKE_STR ${BECKE_STR_2} - @SET BECKE_TARGET ${BECKE_TARGET_2} - @SET PROJECT_NAME ${NAME}-state2 - @SET WFN_FILE ${WFN_FILE_2} - @include dft-common-params.inc +@SET BECKE_STR ${BECKE_STR_2} +@SET BECKE_TARGET ${BECKE_TARGET_2} +@SET PROJECT_NAME ${NAME}-state2 +@SET WFN_FILE ${WFN_FILE_2} +@include dft-common-params.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-hirshfeld-2/HeH-cdft-state-1.inp b/tests/QS/regtest-cdft-hirshfeld-2/HeH-cdft-state-1.inp index 3f4d3559ac..2c271c1f0a 100644 --- a/tests/QS/regtest-cdft-hirshfeld-2/HeH-cdft-state-1.inp +++ b/tests/QS/regtest-cdft-hirshfeld-2/HeH-cdft-state-1.inp @@ -6,7 +6,6 @@ @SET WRITE_CUBE FALSE @SET CENTER_SYS ON @SET XYZFILE HeH.xyz - @SET HIRSHFELD_ACTIVE TRUE @SET HIRSHFELD_FRAGMENT FALSE @SET PRINT_WEIGHT_FUNCTION FALSE @@ -17,21 +16,19 @@ ! He H+ @SET HIRSHFELD_TARGET_2 2.0 @SET HIRSHFELD_STR_2 0.0 - @SET HIRSHFELD_SHAPEFN GAUSSIAN @SET GAUSSIAN_SHAPE COVALENT - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SL &END GLOBAL &FORCE_EVAL METHOD QS - @SET HIRSHFELD_STR ${HIRSHFELD_STR_1} - @SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_1} - @include dft-common-params.inc - @include subsys.inc +@SET HIRSHFELD_STR ${HIRSHFELD_STR_1} +@SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_1} +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-hirshfeld-2/HeH-cdft-state-2.inp b/tests/QS/regtest-cdft-hirshfeld-2/HeH-cdft-state-2.inp index 0ca17b9b0c..1df7e10ce8 100644 --- a/tests/QS/regtest-cdft-hirshfeld-2/HeH-cdft-state-2.inp +++ b/tests/QS/regtest-cdft-hirshfeld-2/HeH-cdft-state-2.inp @@ -6,7 +6,6 @@ @SET WRITE_CUBE FALSE @SET CENTER_SYS ON @SET XYZFILE HeH.xyz - @SET HIRSHFELD_ACTIVE TRUE @SET HIRSHFELD_FRAGMENT FALSE @SET PRINT_WEIGHT_FUNCTION FALSE @@ -17,21 +16,19 @@ ! He H+ @SET HIRSHFELD_TARGET_2 2.0 @SET HIRSHFELD_STR_2 0.0 - @SET HIRSHFELD_SHAPEFN GAUSSIAN @SET GAUSSIAN_SHAPE COVALENT - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SL &END GLOBAL &FORCE_EVAL METHOD QS - @SET HIRSHFELD_STR ${HIRSHFELD_STR_2} - @SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_2} - @include dft-common-params.inc - @include subsys.inc +@SET HIRSHFELD_STR ${HIRSHFELD_STR_2} +@SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_2} +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-hirshfeld-2/HeH-mixed-cdft-1.inp b/tests/QS/regtest-cdft-hirshfeld-2/HeH-mixed-cdft-1.inp index 03960514a0..ab886f930d 100644 --- a/tests/QS/regtest-cdft-hirshfeld-2/HeH-mixed-cdft-1.inp +++ b/tests/QS/regtest-cdft-hirshfeld-2/HeH-mixed-cdft-1.inp @@ -8,7 +8,6 @@ @SET WRITE_CUBE FALSE @SET CENTER_SYS ON @SET XYZFILE HeH.xyz - @SET HIRSHFELD_ACTIVE TRUE @SET HIRSHFELD_FRAGMENT FALSE @SET PRINT_WEIGHT_FUNCTION FALSE @@ -19,59 +18,57 @@ ! He H+ @SET HIRSHFELD_TARGET_2 2.0 @SET HIRSHFELD_STR_2 -0.956481391863 - @SET HIRSHFELD_SHAPEFN GAUSSIAN @SET GAUSSIAN_SHAPE COVALENT - @SET COMPUTE_METRIC FALSE @SET WFN_OVERLAP_METHOD FALSE @SET NGROUPS 1 - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SL &END GLOBAL &MULTIPLE_FORCE_EVALS FORCE_EVAL_ORDER 2 3 MULTIPLE_SUBSYS F -&END +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL METHOD MIXED &MIXED MIXING_TYPE MIXED_CDFT - NGROUPS ${NGROUPS} + NGROUPS ${NGROUPS} &MIXED_CDFT - LAMBDA 1.0 - COUPLING 1 - NONORTHOGONAL_COUPLING TRUE - LOWDIN FALSE CI FALSE + COUPLING 1 + LAMBDA 1.0 + LOWDIN FALSE + NONORTHOGONAL_COUPLING TRUE &END MIXED_CDFT &PRINT &PROGRAM_RUN_INFO - &END + &END PROGRAM_RUN_INFO &END PRINT &END MIXED - @include subsys.inc +@include subsys.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET HIRSHFELD_STR ${HIRSHFELD_STR_1} - @SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_1} - @SET PROJECT_NAME ${NAME}-state-1 - @SET WFN_FILE ${WFN_FILE_1} - @include dft-common-params.inc +@SET HIRSHFELD_STR ${HIRSHFELD_STR_1} +@SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_1} +@SET PROJECT_NAME ${NAME}-state-1 +@SET WFN_FILE ${WFN_FILE_1} +@include dft-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET HIRSHFELD_STR ${HIRSHFELD_STR_2} - @SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_2} - @SET PROJECT_NAME ${NAME}-state-2 - @SET WFN_FILE ${WFN_FILE_2} - @include dft-common-params.inc +@SET HIRSHFELD_STR ${HIRSHFELD_STR_2} +@SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_2} +@SET PROJECT_NAME ${NAME}-state-2 +@SET WFN_FILE ${WFN_FILE_2} +@include dft-common-params.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-hirshfeld-2/HeH-mixed-cdft-2.inp b/tests/QS/regtest-cdft-hirshfeld-2/HeH-mixed-cdft-2.inp index 6ed2d055c1..8e81994f76 100644 --- a/tests/QS/regtest-cdft-hirshfeld-2/HeH-mixed-cdft-2.inp +++ b/tests/QS/regtest-cdft-hirshfeld-2/HeH-mixed-cdft-2.inp @@ -8,7 +8,6 @@ @SET WRITE_CUBE FALSE @SET CENTER_SYS ON @SET XYZFILE HeH.xyz - @SET HIRSHFELD_ACTIVE TRUE @SET HIRSHFELD_FRAGMENT FALSE @SET PRINT_WEIGHT_FUNCTION FALSE @@ -19,59 +18,57 @@ ! He H+ @SET HIRSHFELD_TARGET_2 2.0 @SET HIRSHFELD_STR_2 -0.956481391863 - @SET HIRSHFELD_SHAPEFN GAUSSIAN @SET GAUSSIAN_SHAPE COVALENT - @SET COMPUTE_METRIC FALSE @SET WFN_OVERLAP_METHOD FALSE @SET NGROUPS 1 - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SL &END GLOBAL &MULTIPLE_FORCE_EVALS FORCE_EVAL_ORDER 2 3 MULTIPLE_SUBSYS F -&END +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL METHOD MIXED &MIXED MIXING_TYPE MIXED_CDFT - NGROUPS ${NGROUPS} + NGROUPS ${NGROUPS} &MIXED_CDFT - LAMBDA 1.0 - COUPLING 1 - NONORTHOGONAL_COUPLING TRUE - LOWDIN TRUE CI FALSE + COUPLING 1 + LAMBDA 1.0 + LOWDIN TRUE + NONORTHOGONAL_COUPLING TRUE &END MIXED_CDFT &PRINT &PROGRAM_RUN_INFO - &END + &END PROGRAM_RUN_INFO &END PRINT &END MIXED - @include subsys.inc +@include subsys.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET HIRSHFELD_STR ${HIRSHFELD_STR_1} - @SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_1} - @SET PROJECT_NAME ${NAME}-state-1 - @SET WFN_FILE ${WFN_FILE_1} - @include dft-common-params.inc +@SET HIRSHFELD_STR ${HIRSHFELD_STR_1} +@SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_1} +@SET PROJECT_NAME ${NAME}-state-1 +@SET WFN_FILE ${WFN_FILE_1} +@include dft-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET HIRSHFELD_STR ${HIRSHFELD_STR_2} - @SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_2} - @SET PROJECT_NAME ${NAME}-state-2 - @SET WFN_FILE ${WFN_FILE_2} - @include dft-common-params.inc +@SET HIRSHFELD_STR ${HIRSHFELD_STR_2} +@SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_2} +@SET PROJECT_NAME ${NAME}-state-2 +@SET WFN_FILE ${WFN_FILE_2} +@include dft-common-params.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-hirshfeld-2/HeH-mixed-cdft-3.inp b/tests/QS/regtest-cdft-hirshfeld-2/HeH-mixed-cdft-3.inp index 07cd471988..c6331842aa 100644 --- a/tests/QS/regtest-cdft-hirshfeld-2/HeH-mixed-cdft-3.inp +++ b/tests/QS/regtest-cdft-hirshfeld-2/HeH-mixed-cdft-3.inp @@ -8,7 +8,6 @@ @SET WRITE_CUBE FALSE @SET CENTER_SYS ON @SET XYZFILE HeH.xyz - @SET HIRSHFELD_ACTIVE TRUE @SET HIRSHFELD_FRAGMENT FALSE @SET PRINT_WEIGHT_FUNCTION FALSE @@ -19,59 +18,57 @@ ! He H+ @SET HIRSHFELD_TARGET_2 2.0 @SET HIRSHFELD_STR_2 -0.956481391863 - @SET HIRSHFELD_SHAPEFN GAUSSIAN @SET GAUSSIAN_SHAPE COVALENT - @SET COMPUTE_METRIC FALSE @SET WFN_OVERLAP_METHOD FALSE @SET NGROUPS 1 - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SL &END GLOBAL &MULTIPLE_FORCE_EVALS FORCE_EVAL_ORDER 2 3 MULTIPLE_SUBSYS F -&END +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL METHOD MIXED &MIXED MIXING_TYPE MIXED_CDFT - NGROUPS ${NGROUPS} + NGROUPS ${NGROUPS} &MIXED_CDFT - LAMBDA 1.0 - COUPLING 1 - NONORTHOGONAL_COUPLING TRUE - LOWDIN FALSE CI TRUE + COUPLING 1 + LAMBDA 1.0 + LOWDIN FALSE + NONORTHOGONAL_COUPLING TRUE &END MIXED_CDFT &PRINT &PROGRAM_RUN_INFO - &END + &END PROGRAM_RUN_INFO &END PRINT &END MIXED - @include subsys.inc +@include subsys.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET HIRSHFELD_STR ${HIRSHFELD_STR_1} - @SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_1} - @SET PROJECT_NAME ${NAME}-state-1 - @SET WFN_FILE ${WFN_FILE_1} - @include dft-common-params.inc +@SET HIRSHFELD_STR ${HIRSHFELD_STR_1} +@SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_1} +@SET PROJECT_NAME ${NAME}-state-1 +@SET WFN_FILE ${WFN_FILE_1} +@include dft-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET HIRSHFELD_STR ${HIRSHFELD_STR_2} - @SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_2} - @SET PROJECT_NAME ${NAME}-state-2 - @SET WFN_FILE ${WFN_FILE_2} - @include dft-common-params.inc +@SET HIRSHFELD_STR ${HIRSHFELD_STR_2} +@SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_2} +@SET PROJECT_NAME ${NAME}-state-2 +@SET WFN_FILE ${WFN_FILE_2} +@include dft-common-params.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-hirshfeld-2/HeH-mixed-cdft-8.inp b/tests/QS/regtest-cdft-hirshfeld-2/HeH-mixed-cdft-8.inp index eb5510723a..27f3cd0250 100644 --- a/tests/QS/regtest-cdft-hirshfeld-2/HeH-mixed-cdft-8.inp +++ b/tests/QS/regtest-cdft-hirshfeld-2/HeH-mixed-cdft-8.inp @@ -8,7 +8,6 @@ @SET WRITE_CUBE FALSE @SET CENTER_SYS ON @SET XYZFILE HeH.xyz - @SET HIRSHFELD_ACTIVE TRUE @SET HIRSHFELD_FRAGMENT FALSE @SET PRINT_WEIGHT_FUNCTION FALSE @@ -19,59 +18,57 @@ ! He H+ @SET HIRSHFELD_TARGET_2 2.0 @SET HIRSHFELD_STR_2 -0.956481391863 - @SET HIRSHFELD_SHAPEFN GAUSSIAN @SET GAUSSIAN_SHAPE COVALENT - @SET COMPUTE_METRIC FALSE @SET WFN_OVERLAP_METHOD FALSE @SET NGROUPS 2 - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SL &END GLOBAL &MULTIPLE_FORCE_EVALS FORCE_EVAL_ORDER 2 3 MULTIPLE_SUBSYS F -&END +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL METHOD MIXED &MIXED MIXING_TYPE MIXED_CDFT - NGROUPS ${NGROUPS} + NGROUPS ${NGROUPS} &MIXED_CDFT - LAMBDA 1.0 - COUPLING 1 - NONORTHOGONAL_COUPLING TRUE - LOWDIN FALSE CI FALSE + COUPLING 1 + LAMBDA 1.0 + LOWDIN FALSE + NONORTHOGONAL_COUPLING TRUE &END MIXED_CDFT &PRINT &PROGRAM_RUN_INFO - &END + &END PROGRAM_RUN_INFO &END PRINT &END MIXED - @include subsys.inc +@include subsys.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET HIRSHFELD_STR ${HIRSHFELD_STR_1} - @SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_1} - @SET PROJECT_NAME ${NAME}-state-1 - @SET WFN_FILE ${WFN_FILE_1} - @include dft-common-params.inc +@SET HIRSHFELD_STR ${HIRSHFELD_STR_1} +@SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_1} +@SET PROJECT_NAME ${NAME}-state-1 +@SET WFN_FILE ${WFN_FILE_1} +@include dft-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS - @SET HIRSHFELD_STR ${HIRSHFELD_STR_2} - @SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_2} - @SET PROJECT_NAME ${NAME}-state-2 - @SET WFN_FILE ${WFN_FILE_2} - @include dft-common-params.inc +@SET HIRSHFELD_STR ${HIRSHFELD_STR_2} +@SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_2} +@SET PROJECT_NAME ${NAME}-state-2 +@SET WFN_FILE ${WFN_FILE_2} +@include dft-common-params.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-hirshfeld-2/HeH-noconstraint.inp b/tests/QS/regtest-cdft-hirshfeld-2/HeH-noconstraint.inp index 5826a784ca..2f1e4c57f5 100644 --- a/tests/QS/regtest-cdft-hirshfeld-2/HeH-noconstraint.inp +++ b/tests/QS/regtest-cdft-hirshfeld-2/HeH-noconstraint.inp @@ -6,18 +6,16 @@ @SET WRITE_CUBE FALSE @SET CENTER_SYS ON @SET XYZFILE HeH.xyz - @SET HIRSHFELD_ACTIVE FALSE - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SL &END GLOBAL &FORCE_EVAL METHOD QS - @include dft-common-params.inc - @include subsys.inc +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-hirshfeld-3/HeH-cdft-1.inp b/tests/QS/regtest-cdft-hirshfeld-3/HeH-cdft-1.inp index b20c465203..33bfd62ad5 100644 --- a/tests/QS/regtest-cdft-hirshfeld-3/HeH-cdft-1.inp +++ b/tests/QS/regtest-cdft-hirshfeld-3/HeH-cdft-1.inp @@ -6,27 +6,24 @@ @SET WRITE_CUBE FALSE @SET CENTER_SYS ON @SET XYZFILE HeH.xyz - @SET HIRSHFELD_ACTIVE TRUE @SET HIRSHFELD_FRAGMENT FALSE @SET PRINT_WEIGHT_FUNCTION FALSE @SET MAX_SCF 0 - @SET HIRSHFELD_TARGET 1.0 @SET HIRSHFELD_STR 0.186894372937 @SET HIRSHFELD_SHAPEFN DENSITY - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY_FORCE - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SL &END GLOBAL &FORCE_EVAL METHOD QS - @SET HIRSHFELD_STR ${HIRSHFELD_STR} - @SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET} - @include dft-common-params.inc - @include subsys.inc +@SET HIRSHFELD_STR ${HIRSHFELD_STR} +@SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET} +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-hirshfeld-3/HeH-noconstraint.inp b/tests/QS/regtest-cdft-hirshfeld-3/HeH-noconstraint.inp index 9311b49c0d..6310f655e4 100644 --- a/tests/QS/regtest-cdft-hirshfeld-3/HeH-noconstraint.inp +++ b/tests/QS/regtest-cdft-hirshfeld-3/HeH-noconstraint.inp @@ -6,18 +6,16 @@ @SET WRITE_CUBE FALSE @SET CENTER_SYS ON @SET XYZFILE HeH.xyz - @SET HIRSHFELD_ACTIVE FALSE - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY_FORCE - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SL &END GLOBAL &FORCE_EVAL METHOD QS - @include dft-common-params.inc - @include subsys.inc +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-hirshfeld/H-noconstraint.inp b/tests/QS/regtest-cdft-hirshfeld/H-noconstraint.inp index 61a6bea9cf..80f9a3a394 100644 --- a/tests/QS/regtest-cdft-hirshfeld/H-noconstraint.inp +++ b/tests/QS/regtest-cdft-hirshfeld/H-noconstraint.inp @@ -6,17 +6,15 @@ @SET WRITE_CUBE TRUE @SET CENTER_SYS OFF @SET XYZFILE H.xyz - @SET HIRSHFELD_ACTIVE FALSE - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD QS - @include dft-common-params.inc - @include subsys.inc +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-hirshfeld/He+-noconstraint.inp b/tests/QS/regtest-cdft-hirshfeld/He+-noconstraint.inp index 4be0cc256f..4b7301a6c3 100644 --- a/tests/QS/regtest-cdft-hirshfeld/He+-noconstraint.inp +++ b/tests/QS/regtest-cdft-hirshfeld/He+-noconstraint.inp @@ -6,17 +6,15 @@ @SET WRITE_CUBE TRUE @SET CENTER_SYS OFF @SET XYZFILE He.xyz - @SET HIRSHFELD_ACTIVE FALSE - &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD QS - @include dft-common-params.inc - @include subsys.inc +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-hirshfeld/HeH-cdft-1.inp b/tests/QS/regtest-cdft-hirshfeld/HeH-cdft-1.inp index 7efb967e05..9c39cd4a83 100644 --- a/tests/QS/regtest-cdft-hirshfeld/HeH-cdft-1.inp +++ b/tests/QS/regtest-cdft-hirshfeld/HeH-cdft-1.inp @@ -6,7 +6,6 @@ @SET WRITE_CUBE FALSE @SET CENTER_SYS ON @SET XYZFILE HeH.xyz - @SET HIRSHFELD_ACTIVE TRUE @SET HIRSHFELD_FRAGMENT FALSE @SET PRINT_WEIGHT_FUNCTION FALSE @@ -17,21 +16,19 @@ ! He H+ @SET HIRSHFELD_TARGET_2 2.0 @SET HIRSHFELD_STR_2 0.0 - @SET HIRSHFELD_SHAPEFN GAUSSIAN @SET GAUSSIAN_SHAPE DEFAULT - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SL &END GLOBAL &FORCE_EVAL METHOD QS - @SET HIRSHFELD_STR ${HIRSHFELD_STR_1} - @SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_1} - @include dft-common-params.inc - @include subsys.inc +@SET HIRSHFELD_STR ${HIRSHFELD_STR_1} +@SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_1} +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-hirshfeld/HeH-cdft-2.inp b/tests/QS/regtest-cdft-hirshfeld/HeH-cdft-2.inp index 15fd56b791..c0882eee17 100644 --- a/tests/QS/regtest-cdft-hirshfeld/HeH-cdft-2.inp +++ b/tests/QS/regtest-cdft-hirshfeld/HeH-cdft-2.inp @@ -6,7 +6,6 @@ @SET WRITE_CUBE FALSE @SET CENTER_SYS ON @SET XYZFILE HeH.xyz - @SET HIRSHFELD_ACTIVE TRUE @SET HIRSHFELD_FRAGMENT FALSE @SET PRINT_WEIGHT_FUNCTION FALSE @@ -17,21 +16,19 @@ ! He H+ @SET HIRSHFELD_TARGET_2 2.0 @SET HIRSHFELD_STR_2 0.0 - @SET HIRSHFELD_SHAPEFN GAUSSIAN @SET GAUSSIAN_SHAPE COVALENT - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SL &END GLOBAL &FORCE_EVAL METHOD QS - @SET HIRSHFELD_STR ${HIRSHFELD_STR_1} - @SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_1} - @include dft-common-params.inc - @include subsys.inc +@SET HIRSHFELD_STR ${HIRSHFELD_STR_1} +@SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_1} +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-hirshfeld/HeH-cdft-3.inp b/tests/QS/regtest-cdft-hirshfeld/HeH-cdft-3.inp index b4d0c6df6a..81c7dbdf9e 100644 --- a/tests/QS/regtest-cdft-hirshfeld/HeH-cdft-3.inp +++ b/tests/QS/regtest-cdft-hirshfeld/HeH-cdft-3.inp @@ -6,7 +6,6 @@ @SET WRITE_CUBE FALSE @SET CENTER_SYS ON @SET XYZFILE HeH.xyz - @SET HIRSHFELD_ACTIVE TRUE @SET HIRSHFELD_FRAGMENT FALSE @SET PRINT_WEIGHT_FUNCTION FALSE @@ -17,21 +16,19 @@ ! He H+ @SET HIRSHFELD_TARGET_2 2.0 @SET HIRSHFELD_STR_2 0.0 - @SET HIRSHFELD_SHAPEFN DENSITY @SET GAUSSIAN_SHAPE DEFAULT - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SL &END GLOBAL &FORCE_EVAL METHOD QS - @SET HIRSHFELD_STR ${HIRSHFELD_STR_1} - @SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_1} - @include dft-common-params.inc - @include subsys.inc +@SET HIRSHFELD_STR ${HIRSHFELD_STR_1} +@SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_1} +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-hirshfeld/HeH-cdft-4.inp b/tests/QS/regtest-cdft-hirshfeld/HeH-cdft-4.inp index 1801c552c5..ceeeae9932 100644 --- a/tests/QS/regtest-cdft-hirshfeld/HeH-cdft-4.inp +++ b/tests/QS/regtest-cdft-hirshfeld/HeH-cdft-4.inp @@ -6,7 +6,6 @@ @SET WRITE_CUBE FALSE @SET CENTER_SYS ON @SET XYZFILE HeH.xyz - @SET HIRSHFELD_ACTIVE TRUE @SET HIRSHFELD_FRAGMENT TRUE @SET PRINT_WEIGHT_FUNCTION TRUE @@ -17,21 +16,19 @@ ! He H+ @SET HIRSHFELD_TARGET_2 2.0 @SET HIRSHFELD_STR_2 0.0 - @SET HIRSHFELD_SHAPEFN GAUSSIAN @SET GAUSSIAN_SHAPE DEFAULT - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SL &END GLOBAL &FORCE_EVAL METHOD QS - @SET HIRSHFELD_STR ${HIRSHFELD_STR_1} - @SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_1} - @include dft-common-params.inc - @include subsys.inc +@SET HIRSHFELD_STR ${HIRSHFELD_STR_1} +@SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_1} +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-hirshfeld/HeH-noconstraint.inp b/tests/QS/regtest-cdft-hirshfeld/HeH-noconstraint.inp index 5826a784ca..2f1e4c57f5 100644 --- a/tests/QS/regtest-cdft-hirshfeld/HeH-noconstraint.inp +++ b/tests/QS/regtest-cdft-hirshfeld/HeH-noconstraint.inp @@ -6,18 +6,16 @@ @SET WRITE_CUBE FALSE @SET CENTER_SYS ON @SET XYZFILE HeH.xyz - @SET HIRSHFELD_ACTIVE FALSE - &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM PROJECT ${PROJECT_NAME} RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SL &END GLOBAL &FORCE_EVAL METHOD QS - @include dft-common-params.inc - @include subsys.inc +@include dft-common-params.inc +@include subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-chi-1/H2O-chi-gpw-1.inp b/tests/QS/regtest-chi-1/H2O-chi-gpw-1.inp index 62df933162..5540770b8c 100644 --- a/tests/QS/regtest-chi-1/H2O-chi-gpw-1.inp +++ b/tests/QS/regtest-chi-1/H2O-chi-gpw-1.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT H2O-chi-gpw-1 PRINT_LEVEL LOW + PROJECT H2O-chi-gpw-1 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS @@ -22,24 +23,24 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - &END - MAX_ITER 100 - PRECONDITIONER FULL_ALL - &CURRENT - &END CURRENT - &NMR - &END - &END - &END + MAX_ITER 100 + PRECONDITIONER FULL_ALL + &CURRENT + &END CURRENT + &LOCALIZE + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - H .000689482500 -.765854689700 1.551514984100 - H .000592940100 .767987328300 1.553204324000 - O .046239583400 .001896697900 0.9564530746 + H .000689482500 -.765854689700 1.551514984100 + H .000592940100 .767987328300 1.553204324000 + O .046239583400 .001896697900 0.9564530746 &END COORD &KIND H BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-chi-1/H2O-chi-gpw-2.inp b/tests/QS/regtest-chi-1/H2O-chi-gpw-2.inp index ccc9d99188..bc69a10d52 100644 --- a/tests/QS/regtest-chi-1/H2O-chi-gpw-2.inp +++ b/tests/QS/regtest-chi-1/H2O-chi-gpw-2.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT H2O-chi-gpw-2 PRINT_LEVEL LOW + PROJECT H2O-chi-gpw-2 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS @@ -22,24 +23,24 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - &END - MAX_ITER 100 - PRECONDITIONER FULL_ALL - &CURRENT - &END CURRENT - &NMR - &END - &END - &END + MAX_ITER 100 + PRECONDITIONER FULL_ALL + &CURRENT + &END CURRENT + &LOCALIZE + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - H .000689482500 -.765854689700 1.551514984100 - H .000592940100 .767987328300 1.553204324000 - O .046239583400 .001896697900 0.9564530746 + H .000689482500 -.765854689700 1.551514984100 + H .000592940100 .767987328300 1.553204324000 + O .046239583400 .001896697900 0.9564530746 &END COORD &KIND H BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-chi-1/O2-uks-chi-gpw-1.inp b/tests/QS/regtest-chi-1/O2-uks-chi-gpw-1.inp index 4c24310756..5a811134c8 100644 --- a/tests/QS/regtest-chi-1/O2-uks-chi-gpw-1.inp +++ b/tests/QS/regtest-chi-1/O2-uks-chi-gpw-1.inp @@ -1,14 +1,15 @@ &GLOBAL - PROJECT O2-uks-chi-gpw-1 PRINT_LEVEL LOW + PROJECT O2-uks-chi-gpw-1 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT - UNRESTRICTED_KOHN_SHAM T - MULTIPLICITY 3 BASIS_SET_FILE_NAME GTH_BASIS_SETS + MULTIPLICITY 3 POTENTIAL_FILE_NAME GTH_POTENTIALS + UNRESTRICTED_KOHN_SHAM T &MGRID CUTOFF 100 &END MGRID @@ -24,23 +25,23 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - &END - MAX_ITER 10 - PRECONDITIONER FULL_ALL - &CURRENT - &END CURRENT - &NMR - &END - &END - &END + MAX_ITER 10 + PRECONDITIONER FULL_ALL + &CURRENT + &END CURRENT + &LOCALIZE + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 0.608000 - O 0.000000 0.000000 -0.608000 + O 0.000000 0.000000 0.608000 + O 0.000000 0.000000 -0.608000 &END COORD &KIND O BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-chi-1/O2-uks-chi-gpw-2.inp b/tests/QS/regtest-chi-1/O2-uks-chi-gpw-2.inp index b1cc452f09..42cab052ac 100644 --- a/tests/QS/regtest-chi-1/O2-uks-chi-gpw-2.inp +++ b/tests/QS/regtest-chi-1/O2-uks-chi-gpw-2.inp @@ -1,14 +1,15 @@ &GLOBAL - PROJECT O2-uks-chi-gpw-2 PRINT_LEVEL LOW + PROJECT O2-uks-chi-gpw-2 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT - UNRESTRICTED_KOHN_SHAM T - MULTIPLICITY 3 BASIS_SET_FILE_NAME GTH_BASIS_SETS + MULTIPLICITY 3 POTENTIAL_FILE_NAME GTH_POTENTIALS + UNRESTRICTED_KOHN_SHAM T &MGRID CUTOFF 100 &END MGRID @@ -24,23 +25,23 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - &END - MAX_ITER 10 - PRECONDITIONER FULL_ALL - &CURRENT - &END CURRENT - &NMR - &END - &END - &END + MAX_ITER 10 + PRECONDITIONER FULL_ALL + &CURRENT + &END CURRENT + &LOCALIZE + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 0.608000 - O 0.000000 0.000000 -0.608000 + O 0.000000 0.000000 0.608000 + O 0.000000 0.000000 -0.608000 &END COORD &KIND O BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-corr_dipm/run-corr_dipm-RKS.inp b/tests/QS/regtest-corr_dipm/run-corr_dipm-RKS.inp index 036b957976..5b9176a69e 100644 --- a/tests/QS/regtest-corr_dipm/run-corr_dipm-RKS.inp +++ b/tests/QS/regtest-corr_dipm/run-corr_dipm-RKS.inp @@ -7,85 +7,73 @@ METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET + CHARGE 0 + CORE_CORR_DIP TRUE + MULTIPLICITY 1 POTENTIAL_FILE_NAME GTH_POTENTIALS - SURFACE_DIPOLE_CORRECTION TRUE SURF_DIP_DIR Z SURF_DIP_POS 22.650 - CORE_CORR_DIP TRUE - - CHARGE 0 - MULTIPLICITY 1 - - &QS - METHOD GPW - EPS_DEFAULT 1.0E-8 - &END - &POISSON - PERIODIC XYZ - &END - + PERIODIC XYZ + &END POISSON + &QS + EPS_DEFAULT 1.0E-8 + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - MAX_SCF 100 - EPS_SCF 1.0E-4 ADDED_MOS 10 + EPS_SCF 1.0E-4 + MAX_SCF 100 + SCF_GUESS ATOMIC &DIAGONALIZATION ALGORITHM STANDARD ! Do not change - &END + &END DIAGONALIZATION &MIXING METHOD BROYDEN_MIXING - &END - &SMEAR - METHOD ENERGY_WINDOW - WINDOW_SIZE 0.0037 - &END + &END MIXING &OUTER_SCF - MAX_SCF 10 EPS_SCF 1.0E-4 - &END - + MAX_SCF 10 + &END OUTER_SCF &PRINT &RESTART OFF &END RESTART &RESTART_HISTORY OFF &END RESTART_HISTORY &END PRINT + &SMEAR + METHOD ENERGY_WINDOW + WINDOW_SIZE 0.0037 + &END SMEAR &END SCF - &XC &XC_FUNCTIONAL - &PADE - &END + &PADE + &END PADE &END XC_FUNCTIONAL &END XC - &END DFT - &SUBSYS &CELL ABC [angstrom] 3.192 5.529 28.650 PERIODIC XYZ &END CELL - - &TOPOLOGY - COORD_FILE_NAME coord2Mg2Ne.xyz - COORD_FILE_FORMAT XYZ - &CENTER_COORDINATES FALSE - &END - &END - &KIND Mg BASIS_SET DZVP-GTH-PADE-q2 POTENTIAL GTH-PADE-q2 &END KIND &KIND pNe - ELEMENT Ne BASIS_SET SZV-GTH-PADE - POTENTIAL GTH-PADE CORE_CORRECTION -0.0001 + ELEMENT Ne + POTENTIAL GTH-PADE &END KIND + &TOPOLOGY + COORD_FILE_FORMAT XYZ + COORD_FILE_NAME coord2Mg2Ne.xyz + &CENTER_COORDINATES FALSE + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-corr_dipm/run-corr_dipm-UKS.inp b/tests/QS/regtest-corr_dipm/run-corr_dipm-UKS.inp index 4eade62b85..83dac8f4dc 100644 --- a/tests/QS/regtest-corr_dipm/run-corr_dipm-UKS.inp +++ b/tests/QS/regtest-corr_dipm/run-corr_dipm-UKS.inp @@ -7,88 +7,75 @@ METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET + CHARGE 0 + CORE_CORR_DIP TRUE + MULTIPLICITY 1 POTENTIAL_FILE_NAME GTH_POTENTIALS - SURFACE_DIPOLE_CORRECTION TRUE SURF_DIP_DIR Z SURF_DIP_POS 22.650 - CORE_CORR_DIP TRUE - - CHARGE 0 - MULTIPLICITY 1 UKS .TRUE. - - &QS - METHOD GPW - EPS_DEFAULT 1.0E-8 - &END - &POISSON - PERIODIC XYZ - &END - + PERIODIC XYZ + &END POISSON + &QS + EPS_DEFAULT 1.0E-8 + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - MAX_SCF 100 - EPS_SCF 1.0E-4 ADDED_MOS 10 + EPS_SCF 1.0E-4 + MAX_SCF 100 + SCF_GUESS ATOMIC &DIAGONALIZATION ALGORITHM STANDARD ! Do not change - &END + &END DIAGONALIZATION &MIXING METHOD BROYDEN_MIXING - &END - &SMEAR - FIXED_MAGNETIC_MOMENT 0.0 - METHOD ENERGY_WINDOW - WINDOW_SIZE 0.0037 - &END + &END MIXING &OUTER_SCF - MAX_SCF 10 EPS_SCF 1.0E-4 - &END - + MAX_SCF 10 + &END OUTER_SCF &PRINT &RESTART OFF &END RESTART &RESTART_HISTORY OFF &END RESTART_HISTORY &END PRINT + &SMEAR + FIXED_MAGNETIC_MOMENT 0.0 + METHOD ENERGY_WINDOW + WINDOW_SIZE 0.0037 + &END SMEAR &END SCF - &XC &XC_FUNCTIONAL - &PBE - &END + &PBE + &END PBE &END XC_FUNCTIONAL &END XC - &END DFT - &SUBSYS &CELL ABC [angstrom] 3.192 5.529 28.650 PERIODIC XYZ &END CELL - - &TOPOLOGY - COORD_FILE_NAME coord2Mg2Ne.xyz - COORD_FILE_FORMAT XYZ - &CENTER_COORDINATES FALSE - &END - &END - &KIND Mg BASIS_SET DZVP-GTH-PADE-q2 POTENTIAL GTH-PADE-q2 &END KIND &KIND pNe - ELEMENT Ne BASIS_SET SZV-GTH-PADE - POTENTIAL GTH-PADE CORE_CORRECTION -0.0001 + ELEMENT Ne + POTENTIAL GTH-PADE &END KIND - + &TOPOLOGY + COORD_FILE_FORMAT XYZ + COORD_FILE_NAME coord2Mg2Ne.xyz + &CENTER_COORDINATES FALSE + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-cusolver/H2O-6.inp b/tests/QS/regtest-cusolver/H2O-6.inp index aae48d55dd..4b7bc92011 100644 --- a/tests/QS/regtest-cusolver/H2O-6.inp +++ b/tests/QS/regtest-cusolver/H2O-6.inp @@ -31,9 +31,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE diff --git a/tests/QS/regtest-dcdft-force/N2_t01.inp b/tests/QS/regtest-dcdft-force/N2_t01.inp index 65b04b21e0..a9e84ef080 100644 --- a/tests/QS/regtest-dcdft-force/N2_t01.inp +++ b/tests/QS/regtest-dcdft-force/N2_t01.inp @@ -1,37 +1,49 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - &PRINT - &DERIVATIVES - &END - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 300 - &END MGRID - &QS - EPS_DEFAULT 1.E-12 - &END QS &ENERGY_CORRECTION ENERGY_FUNCTIONAL DCDFT HARRIS_BASIS ORBITAL &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER &XC &XC_FUNCTIONAL PADE - &END + &END XC_FUNCTIONAL &END XC &END ENERGY_CORRECTION + &MGRID + CUTOFF 300 + &END MGRID + &PRINT + &DERIVATIVES + &END DERIVATIVES + &END PRINT + &QS + EPS_DEFAULT 1.E-12 + &END QS &SCF EPS_SCF 1.0E-7 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL PADE - &END + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -39,8 +51,8 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZV-GTH-BLYP @@ -48,13 +60,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END diff --git a/tests/QS/regtest-dcdft-force/N2_t02.inp b/tests/QS/regtest-dcdft-force/N2_t02.inp index e748cb2a8f..e2ca501dbe 100644 --- a/tests/QS/regtest-dcdft-force/N2_t02.inp +++ b/tests/QS/regtest-dcdft-force/N2_t02.inp @@ -1,37 +1,49 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - &PRINT - &DERIVATIVES - &END - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 300 - &END MGRID - &QS - EPS_DEFAULT 1.E-12 - &END QS &ENERGY_CORRECTION ENERGY_FUNCTIONAL DCDFT HARRIS_BASIS ORBITAL &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER &XC &XC_FUNCTIONAL PBE - &END + &END XC_FUNCTIONAL &END XC &END ENERGY_CORRECTION + &MGRID + CUTOFF 300 + &END MGRID + &PRINT + &DERIVATIVES + &END DERIVATIVES + &END PRINT + &QS + EPS_DEFAULT 1.E-12 + &END QS &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL PADE - &END + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -39,8 +51,8 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZV-GTH-BLYP @@ -48,13 +60,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END diff --git a/tests/QS/regtest-dcdft-force/N2_t03.inp b/tests/QS/regtest-dcdft-force/N2_t03.inp index ae1b1911a3..80a40bdfe1 100644 --- a/tests/QS/regtest-dcdft-force/N2_t03.inp +++ b/tests/QS/regtest-dcdft-force/N2_t03.inp @@ -1,37 +1,49 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - &PRINT - &DERIVATIVES - &END - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL DCDFT + HARRIS_BASIS ORBITAL + &RESPONSE_SOLVER + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 200 &END MGRID + &PRINT + &DERIVATIVES + &END DERIVATIVES + &END PRINT &QS EPS_DEFAULT 1.E-10 &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL DCDFT - HARRIS_BASIS ORBITAL - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END - &XC - &XC_FUNCTIONAL PADE - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL PBE - &END + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -39,8 +51,8 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZV-GTH-BLYP @@ -48,13 +60,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-dcdft-force/N2_t04.inp b/tests/QS/regtest-dcdft-force/N2_t04.inp index c8cd303e30..3f3b9cc741 100644 --- a/tests/QS/regtest-dcdft-force/N2_t04.inp +++ b/tests/QS/regtest-dcdft-force/N2_t04.inp @@ -1,38 +1,50 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - &PRINT - &DERIVATIVES - &END - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL DCDFT + HARRIS_BASIS ORBITAL + &RESPONSE_SOLVER + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 200 REL_CUTOFF 40 &END MGRID + &PRINT + &DERIVATIVES + &END DERIVATIVES + &END PRINT &QS EPS_DEFAULT 1.E-10 &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL DCDFT - HARRIS_BASIS ORBITAL - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END - &XC - &XC_FUNCTIONAL PBE - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL PBE - &END + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -40,8 +52,8 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZV-GTH-BLYP @@ -49,13 +61,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END diff --git a/tests/QS/regtest-dcdft-force/N2_t05.inp b/tests/QS/regtest-dcdft-force/N2_t05.inp index ed43005d96..36b452ea02 100644 --- a/tests/QS/regtest-dcdft-force/N2_t05.inp +++ b/tests/QS/regtest-dcdft-force/N2_t05.inp @@ -1,35 +1,47 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL DCDFT + HARRIS_BASIS ORBITAL + &RESPONSE_SOLVER + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL + &MGGA_X_TPSS + &END MGGA_X_TPSS + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 200 &END MGRID &QS EPS_DEFAULT 1.E-10 &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL DCDFT - HARRIS_BASIS ORBITAL - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END - &XC - &XC_FUNCTIONAL - &MGGA_X_TPSS - &END - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC &XC_FUNCTIONAL PADE - &END + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -37,8 +49,8 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -46,13 +58,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-dcdft-force/N2_t06.inp b/tests/QS/regtest-dcdft-force/N2_t06.inp index d76f586c69..95db033566 100644 --- a/tests/QS/regtest-dcdft-force/N2_t06.inp +++ b/tests/QS/regtest-dcdft-force/N2_t06.inp @@ -1,40 +1,52 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL DCDFT + HARRIS_BASIS ORBITAL + &RESPONSE_SOLVER + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 200 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS EPS_DEFAULT 1.E-10 &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL DCDFT - HARRIS_BASIS ORBITAL - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END - &XC - &XC_FUNCTIONAL PADE - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC &XC_FUNCTIONAL &MGGA_X_TPSS - &END - &END + &END MGGA_X_TPSS + &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT &SUBSYS &CELL @@ -42,8 +54,8 @@ PERIODIC NONE &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -51,13 +63,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-dcdft-force/N2_t07.inp b/tests/QS/regtest-dcdft-force/N2_t07.inp index e5425aeaef..a4f865b27c 100644 --- a/tests/QS/regtest-dcdft-force/N2_t07.inp +++ b/tests/QS/regtest-dcdft-force/N2_t07.inp @@ -1,40 +1,52 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 200 - &END MGRID - &QS - EPS_DEFAULT 1.E-10 - &END QS &ENERGY_CORRECTION ENERGY_FUNCTIONAL DCDFT - HARRIS_BASIS ORBITAL + HARRIS_BASIS ORBITAL &RESPONSE_SOLVER - METHOD AO_ORTHO - PRECONDITIONER MULTI_LEVEL - &END + METHOD AO_ORTHO + PRECONDITIONER MULTI_LEVEL + &END RESPONSE_SOLVER &XC &XC_FUNCTIONAL &MGGA_X_BR89 - &END - &END + &END MGGA_X_BR89 + &END XC_FUNCTIONAL &END XC &END ENERGY_CORRECTION + &MGRID + CUTOFF 200 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + EPS_DEFAULT 1.E-10 + &END QS &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC &XC_FUNCTIONAL PADE - &END + &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT &SUBSYS &CELL @@ -42,8 +54,8 @@ PERIODIC NONE &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -51,13 +63,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-dcdft-force/N2_t08.inp b/tests/QS/regtest-dcdft-force/N2_t08.inp index cc05144da2..6aae912997 100644 --- a/tests/QS/regtest-dcdft-force/N2_t08.inp +++ b/tests/QS/regtest-dcdft-force/N2_t08.inp @@ -1,41 +1,53 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL DCDFT + HARRIS_BASIS ORBITAL + &RESPONSE_SOLVER + MAX_ITER 2 + METHOD AO_ORTHO + PRECONDITIONER MULTI_LEVEL + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 200 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS EPS_DEFAULT 1.E-10 &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL DCDFT - HARRIS_BASIS ORBITAL - &RESPONSE_SOLVER - METHOD AO_ORTHO - PRECONDITIONER MULTI_LEVEL - MAX_ITER 2 - &END - &XC - &XC_FUNCTIONAL PADE - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC &XC_FUNCTIONAL &MGGA_X_BR89 - &END - &END + &END MGGA_X_BR89 + &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT &SUBSYS &CELL @@ -43,8 +55,8 @@ PERIODIC NONE &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -52,13 +64,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-dcdft-force/N2_t09.inp b/tests/QS/regtest-dcdft-force/N2_t09.inp index 56f723ac7a..a1b83ef520 100644 --- a/tests/QS/regtest-dcdft-force/N2_t09.inp +++ b/tests/QS/regtest-dcdft-force/N2_t09.inp @@ -1,43 +1,55 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - &PRINT - &DERIVATIVES - &END - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL DCDFT + HARRIS_BASIS ORBITAL + &RESPONSE_SOLVER + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 200 REL_CUTOFF 40 &END MGRID + &PRINT + &DERIVATIVES + &END DERIVATIVES + &END PRINT &QS EPS_DEFAULT 1.E-10 &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL DCDFT - HARRIS_BASIS ORBITAL - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END - &XC - &XC_FUNCTIONAL PBE - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL NONE - &END - &HF - &SCREENING - EPS_SCHWARZ 1.0E-14 - &END - &END + &HF + &SCREENING + EPS_SCHWARZ 1.0E-14 + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -45,8 +57,8 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZV-GTH-BLYP @@ -54,13 +66,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-dcdft-force/N2_t10.inp b/tests/QS/regtest-dcdft-force/N2_t10.inp index ba343d7158..ed16662668 100644 --- a/tests/QS/regtest-dcdft-force/N2_t10.inp +++ b/tests/QS/regtest-dcdft-force/N2_t10.inp @@ -1,44 +1,56 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - &PRINT - &DERIVATIVES - &END - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL DCDFT + HARRIS_BASIS ORBITAL + &RESPONSE_SOLVER + MAX_ITER 2 + METHOD AO_ORTHO + PRECONDITIONER MULTI_LEVEL + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 200 REL_CUTOFF 20 &END MGRID + &PRINT + &DERIVATIVES + &END DERIVATIVES + &END PRINT &QS EPS_DEFAULT 1.E-10 &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL DCDFT - HARRIS_BASIS ORBITAL - &RESPONSE_SOLVER - METHOD AO_ORTHO - PRECONDITIONER MULTI_LEVEL - MAX_ITER 2 - &END - &XC - &XC_FUNCTIONAL PBE - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL NONE - &END - &HF - &SCREENING - EPS_SCHWARZ 1.0E-14 - &END - &END + &HF + &SCREENING + EPS_SCHWARZ 1.0E-14 + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -46,8 +58,8 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZV-GTH-BLYP @@ -55,13 +67,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-dcdft-force/N2_t11.inp b/tests/QS/regtest-dcdft-force/N2_t11.inp index 5b1dcc779f..f36465580e 100644 --- a/tests/QS/regtest-dcdft-force/N2_t11.inp +++ b/tests/QS/regtest-dcdft-force/N2_t11.inp @@ -1,37 +1,49 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - &PRINT - &DERIVATIVES - &END - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL DCDFT + HARRIS_BASIS ORBITAL + &RESPONSE_SOLVER + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 200 &END MGRID + &PRINT + &DERIVATIVES + &END DERIVATIVES + &END PRINT &QS EPS_DEFAULT 1.E-10 &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL DCDFT - HARRIS_BASIS ORBITAL - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END - &XC - &XC_FUNCTIONAL PADE - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL PBE0 - &END + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -39,8 +51,8 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZV-GTH-BLYP @@ -48,13 +60,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-dcdft-force/N2_t12.inp b/tests/QS/regtest-dcdft-force/N2_t12.inp index f13e153d82..f51c974028 100644 --- a/tests/QS/regtest-dcdft-force/N2_t12.inp +++ b/tests/QS/regtest-dcdft-force/N2_t12.inp @@ -1,38 +1,50 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - &PRINT - &DERIVATIVES - &END - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL DCDFT + HARRIS_BASIS ORBITAL + &RESPONSE_SOLVER + MAX_ITER 2 + METHOD AO_ORTHO + PRECONDITIONER MULTI_LEVEL + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 200 &END MGRID + &PRINT + &DERIVATIVES + &END DERIVATIVES + &END PRINT &QS EPS_DEFAULT 1.E-10 &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL DCDFT - HARRIS_BASIS ORBITAL - &RESPONSE_SOLVER - METHOD AO_ORTHO - PRECONDITIONER MULTI_LEVEL - MAX_ITER 2 - &END - &XC - &XC_FUNCTIONAL PADE - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL PBE0 - &END + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -40,8 +52,8 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZV-GTH-BLYP @@ -49,13 +61,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-dcdft-force/N2_t13.inp b/tests/QS/regtest-dcdft-force/N2_t13.inp index c5d0e86538..d0ea2aceb2 100644 --- a/tests/QS/regtest-dcdft-force/N2_t13.inp +++ b/tests/QS/regtest-dcdft-force/N2_t13.inp @@ -1,54 +1,66 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT -# &PRINT -# &DERIVATIVES -# &END -# &END + # &PRINT + # &DERIVATIVES + # &END + # &END BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME GTH_POTENTIALS &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC NONE EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL DCDFT + HARRIS_BASIS ORBITAL + &RESPONSE_SOLVER + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 300 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS EPS_DEFAULT 1.E-10 &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL DCDFT - HARRIS_BASIS ORBITAL - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END - &XC - &XC_FUNCTIONAL PBE - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL NONE - &END &HF &SCREENING EPS_SCHWARZ 1.0E-14 - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT &SUBSYS &CELL @@ -56,8 +68,8 @@ PERIODIC NONE &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -66,14 +78,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END - diff --git a/tests/QS/regtest-dcdft-force/N2_t14.inp b/tests/QS/regtest-dcdft-force/N2_t14.inp index 3ea6d1b276..ff94947185 100644 --- a/tests/QS/regtest-dcdft-force/N2_t14.inp +++ b/tests/QS/regtest-dcdft-force/N2_t14.inp @@ -1,55 +1,67 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT -# &PRINT -# &DERIVATIVES -# &END -# &END + # &PRINT + # &DERIVATIVES + # &END + # &END BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME GTH_POTENTIALS &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC NONE EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL DCDFT + HARRIS_BASIS ORBITAL + &RESPONSE_SOLVER + MAX_ITER 2 + METHOD AO_ORTHO + PRECONDITIONER MULTI_LEVEL + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 300 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS EPS_DEFAULT 1.E-10 &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL DCDFT - HARRIS_BASIS ORBITAL - &RESPONSE_SOLVER - METHOD AO_ORTHO - PRECONDITIONER MULTI_LEVEL - MAX_ITER 2 - &END - &XC - &XC_FUNCTIONAL PBE - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL NONE - &END &HF &SCREENING EPS_SCHWARZ 1.0E-14 - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT &SUBSYS &CELL @@ -57,8 +69,8 @@ PERIODIC NONE &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -67,14 +79,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END - diff --git a/tests/QS/regtest-dcdft-force/N2_t15.inp b/tests/QS/regtest-dcdft-force/N2_t15.inp index dc04a9fa2c..7f397d2a4b 100644 --- a/tests/QS/regtest-dcdft-force/N2_t15.inp +++ b/tests/QS/regtest-dcdft-force/N2_t15.inp @@ -1,55 +1,67 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT -# &PRINT -# &DERIVATIVES -# &END -# &END + # &PRINT + # &DERIVATIVES + # &END + # &END BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME GTH_POTENTIALS &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC DEFAULT EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL DCDFT + HARRIS_BASIS ORBITAL + &RESPONSE_SOLVER + MAX_ITER 5 + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 200 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS EPS_DEFAULT 1.E-10 &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL DCDFT - HARRIS_BASIS ORBITAL - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - MAX_ITER 5 - &END - &XC - &XC_FUNCTIONAL PBE - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-5 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL NONE - &END &HF &SCREENING - EPS_SCHWARZ 1.0E-8 - &END - &END + EPS_SCHWARZ 1.0E-8 + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT &SUBSYS &CELL @@ -57,8 +69,8 @@ PERIODIC NONE &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -67,14 +79,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END - diff --git a/tests/QS/regtest-dcdft-force/N2_t16.inp b/tests/QS/regtest-dcdft-force/N2_t16.inp index 6957865bb3..0e0f36e24e 100644 --- a/tests/QS/regtest-dcdft-force/N2_t16.inp +++ b/tests/QS/regtest-dcdft-force/N2_t16.inp @@ -1,55 +1,67 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT -# &PRINT -# &DERIVATIVES -# &END -# &END + # &PRINT + # &DERIVATIVES + # &END + # &END BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME GTH_POTENTIALS &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC DEFAULT EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL DCDFT + HARRIS_BASIS ORBITAL + &RESPONSE_SOLVER + MAX_ITER 2 + METHOD AO_ORTHO + PRECONDITIONER MULTI_LEVEL + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 200 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS EPS_DEFAULT 1.E-10 &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL DCDFT - HARRIS_BASIS ORBITAL - &RESPONSE_SOLVER - METHOD AO_ORTHO - PRECONDITIONER MULTI_LEVEL - MAX_ITER 2 - &END - &XC - &XC_FUNCTIONAL PBE - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-5 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL NONE - &END &HF &SCREENING EPS_SCHWARZ 1.0E-14 - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT &SUBSYS &CELL @@ -57,8 +69,8 @@ PERIODIC NONE &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -67,14 +79,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END - diff --git a/tests/QS/regtest-dcdft-force/N2_t17.inp b/tests/QS/regtest-dcdft-force/N2_t17.inp index c6548ea577..fbaf960d7e 100644 --- a/tests/QS/regtest-dcdft-force/N2_t17.inp +++ b/tests/QS/regtest-dcdft-force/N2_t17.inp @@ -1,38 +1,50 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - &PRINT - &DERIVATIVES - &END - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 200 - &END MGRID - &QS - EPS_DEFAULT 1.E-12 - &END QS &ENERGY_CORRECTION ENERGY_FUNCTIONAL DCDFT HARRIS_BASIS ORBITAL &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER &XC &XC_FUNCTIONAL PBE - &END + &END XC_FUNCTIONAL &END XC &END ENERGY_CORRECTION + &MGRID + CUTOFF 200 + &END MGRID + &PRINT + &DERIVATIVES + &END DERIVATIVES + &END PRINT + &QS + EPS_DEFAULT 1.E-12 + &END QS &SCF - EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC ADDED_MOS 5 - &END + EPS_SCF 1.0E-6 + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL PADE - &END + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -40,8 +52,8 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZV-GTH-BLYP @@ -49,13 +61,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-dcdft-force/N2_t18.inp b/tests/QS/regtest-dcdft-force/N2_t18.inp index a6274bdc59..f1293294f5 100644 --- a/tests/QS/regtest-dcdft-force/N2_t18.inp +++ b/tests/QS/regtest-dcdft-force/N2_t18.inp @@ -1,38 +1,50 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - &PRINT - &DERIVATIVES - &END - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 200 - &END MGRID - &QS - EPS_DEFAULT 1.E-12 - &END QS &ENERGY_CORRECTION ENERGY_FUNCTIONAL DCDFT HARRIS_BASIS ORBITAL &RESPONSE_SOLVER - METHOD AO_ORTHO - PRECONDITIONER MULTI_LEVEL - &END + METHOD AO_ORTHO + PRECONDITIONER MULTI_LEVEL + &END RESPONSE_SOLVER &XC &XC_FUNCTIONAL PBE - &END + &END XC_FUNCTIONAL &END XC &END ENERGY_CORRECTION + &MGRID + CUTOFF 200 + &END MGRID + &PRINT + &DERIVATIVES + &END DERIVATIVES + &END PRINT + &QS + EPS_DEFAULT 1.E-12 + &END QS &SCF - EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC ADDED_MOS 5 - &END + EPS_SCF 1.0E-6 + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL PADE - &END + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -40,8 +52,8 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZV-GTH-BLYP @@ -49,13 +61,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-dcdft-force/dipole.inp b/tests/QS/regtest-dcdft-force/dipole.inp index 9680862c7b..d3ad5f6ee6 100644 --- a/tests/QS/regtest-dcdft-force/dipole.inp +++ b/tests/QS/regtest-dcdft-force/dipole.inp @@ -1,62 +1,72 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dcdft + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_DIPOLE_DIRS Z + DEBUG_DIPOLE .TRUE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. +&END DEBUG + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 300 - &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.E-12 - &END QS &EFIELD - &END + &END EFIELD &ENERGY_CORRECTION ENERGY_FUNCTIONAL DCDFT HARRIS_BASIS ORBITAL - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END - &XC - &XC_FUNCTIONAL PBE - &END - &END XC &PRINT &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &RESPONSE_SOLVER + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC &END ENERGY_CORRECTION + &MGRID + CUTOFF 300 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + EPS_DEFAULT 1.E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-7 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL PADE - &END + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT &SUBSYS &CELL - PERIODIC NONE ABC 5.0 5.0 5.0 + PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -65,18 +75,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT dcdft - RUN_TYPE DEBUG - PRINT_LEVEL LOW -&END GLOBAL -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .TRUE. - DEBUG_POLARIZABILITY .FALSE. - CHECK_DIPOLE_DIRS Z -&END - diff --git a/tests/QS/regtest-dcdft-hfx/N2_t01.inp b/tests/QS/regtest-dcdft-hfx/N2_t01.inp index ae4f553157..07061c3abb 100644 --- a/tests/QS/regtest-dcdft-hfx/N2_t01.inp +++ b/tests/QS/regtest-dcdft-hfx/N2_t01.inp @@ -1,14 +1,35 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE GEO_OPT + &REFERENCES OFF + &END REFERENCES +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - - &PRINT - &FORCES ON - &END FORCES - &END PRINT - &DFT BASIS_SET_FILE_NAME HFX_BASIS POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL DCDFT + HARRIS_BASIS HARRIS + &RESPONSE_SOLVER + EPS 1.0E-6 + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL B3LYP + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 100 REL_CUTOFF 20 @@ -20,37 +41,27 @@ &QS EPS_DEFAULT 1.E-12 &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL DCDFT - HARRIS_BASIS HARRIS - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - EPS 1.0E-6 - &END RESPONSE_SOLVER - &XC - &XC_FUNCTIONAL B3LYP - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC &XC_FUNCTIONAL PBE0 - &END + &END XC_FUNCTIONAL &END XC &END DFT - + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL ABC 5.0 5.0 5.0 PERIODIC NONE &END CELL &COORD - N 0.000000 0.000000 0.650000 - N 0.000000 0.000000 -0.650000 + N 0.000000 0.000000 0.650000 + N 0.000000 0.000000 -0.650000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -59,15 +70,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW - &REFERENCES OFF - &END REFERENCES -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-dcdft-hfx/N2_t02.inp b/tests/QS/regtest-dcdft-hfx/N2_t02.inp index 9a00b12a38..75ef55ccbe 100644 --- a/tests/QS/regtest-dcdft-hfx/N2_t02.inp +++ b/tests/QS/regtest-dcdft-hfx/N2_t02.inp @@ -1,14 +1,35 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE GEO_OPT + &REFERENCES OFF + &END REFERENCES +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - - &PRINT - &FORCES ON - &END FORCES - &END PRINT - &DFT BASIS_SET_FILE_NAME HFX_BASIS POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL DCDFT + HARRIS_BASIS HARRIS + &RESPONSE_SOLVER + EPS 1.0E-6 + METHOD AO_ORTHO + PRECONDITIONER MULTI_LEVEL + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL B3LYP + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 200 REL_CUTOFF 30 @@ -20,37 +41,27 @@ &QS EPS_DEFAULT 1.E-12 &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL DCDFT - HARRIS_BASIS HARRIS - &RESPONSE_SOLVER - METHOD AO_ORTHO - PRECONDITIONER MULTI_LEVEL - EPS 1.0E-6 - &END RESPONSE_SOLVER - &XC - &XC_FUNCTIONAL B3LYP - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC &XC_FUNCTIONAL PBE0 - &END + &END XC_FUNCTIONAL &END XC &END DFT - + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL ABC 5.0 5.0 5.0 PERIODIC NONE &END CELL &COORD - N 0.000000 0.000000 0.650000 - N 0.000000 0.000000 -0.650000 + N 0.000000 0.000000 0.650000 + N 0.000000 0.000000 -0.650000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -59,15 +70,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW - &REFERENCES OFF - &END REFERENCES -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-dcdft-hfx/N2_t03.inp b/tests/QS/regtest-dcdft-hfx/N2_t03.inp index 83eb4fcc7c..898a41b92f 100644 --- a/tests/QS/regtest-dcdft-hfx/N2_t03.inp +++ b/tests/QS/regtest-dcdft-hfx/N2_t03.inp @@ -1,14 +1,56 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE GEO_OPT + &REFERENCES OFF + &END REFERENCES +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - - &PRINT - &FORCES ON - &END FORCES - &END PRINT - &DFT BASIS_SET_FILE_NAME HFX_BASIS POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL DCDFT + HARRIS_BASIS HARRIS + &RESPONSE_SOLVER + EPS 1.0E-6 + METHOD AO_ORTHO + PRECONDITIONER MULTI_LEVEL + &END RESPONSE_SOLVER + &XC + &HF + ! 25 % HFX exchange + FRACTION 0.25 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.4 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &SCREENING + EPS_SCHWARZ 1.0E-4 + &END SCREENING + &END HF + ! use a PBE0 functional + ! By using a different EPS_SCHWARZ + ! the HFX section of the ground-state calculation is not reused + &XC_FUNCTIONAL + &PBE + ! 100% GGA correlation + SCALE_C 1.0 + ! 75% GGA exchange + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 100 REL_CUTOFF 30 @@ -20,76 +62,45 @@ &QS EPS_DEFAULT 1.E-12 &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL DCDFT - HARRIS_BASIS HARRIS - &RESPONSE_SOLVER - METHOD AO_ORTHO - PRECONDITIONER MULTI_LEVEL - EPS 1.0E-6 - &END RESPONSE_SOLVER - &XC - ! use a PBE0 functional - ! By using a different EPS_SCHWARZ - ! the HFX section of the ground-state calculation is not reused - &XC_FUNCTIONAL - &PBE - ! 75% GGA exchange - SCALE_X 0.75 - ! 100% GGA correlation - SCALE_C 1.0 - &END PBE - &END XC_FUNCTIONAL - &HF - ! 25 % HFX exchange - FRACTION 0.25 - &SCREENING - EPS_SCHWARZ 1.0E-4 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.4 - T_C_G_DATA t_c_g.dat - &END INTERACTION_POTENTIAL - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL - &PBE - ! 75% GGA exchange - SCALE_X 0.75 - ! 100% GGA correlation - SCALE_C 1.0 - &END PBE - &END XC_FUNCTIONAL &HF ! 25 % HFX exchange FRACTION 0.25 - &SCREENING - EPS_SCHWARZ 1.0E-3 - &END &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.4 - T_C_G_DATA t_c_g.dat - &END INTERACTION_POTENTIAL - &END + CUTOFF_RADIUS 2.4 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &SCREENING + EPS_SCHWARZ 1.0E-3 + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + ! 100% GGA correlation + SCALE_C 1.0 + ! 75% GGA exchange + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT - + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL ABC 5.0 5.0 5.0 PERIODIC NONE &END CELL &COORD - N 0.000000 0.000000 0.650000 - N 0.000000 0.000000 -0.650000 + N 0.000000 0.000000 0.650000 + N 0.000000 0.000000 -0.650000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -98,15 +109,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW - &REFERENCES OFF - &END REFERENCES -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-dcdft-hfx/N2_t04.inp b/tests/QS/regtest-dcdft-hfx/N2_t04.inp index 4844c6cc48..c21bff82bb 100644 --- a/tests/QS/regtest-dcdft-hfx/N2_t04.inp +++ b/tests/QS/regtest-dcdft-hfx/N2_t04.inp @@ -1,21 +1,63 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE GEO_OPT + &REFERENCES OFF + &END REFERENCES +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - - &PRINT - &FORCES ON - &END FORCES - &END PRINT - &DFT BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME GTH_POTENTIALS &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC NONE EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL DCDFT + HARRIS_BASIS HARRIS + &RESPONSE_SOLVER + EPS 1.0E-6 + METHOD AO_ORTHO + PRECONDITIONER MULTI_LEVEL + &END RESPONSE_SOLVER + &XC + &HF + ! 25 % HFX exchange + FRACTION 0.25 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.4 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &SCREENING + EPS_SCHWARZ 1.0E-5 + &END SCREENING + &END HF + ! use a PBE0 functional + ! By using an interaction potential and different EPS_SCHWARZ + ! we do not reuse the HFX section of the ground-state calculation + &XC_FUNCTIONAL + &PBE + ! 100% GGA correlation + SCALE_C 1.0 + ! 75% GGA exchange + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 100 REL_CUTOFF 30 @@ -27,63 +69,32 @@ &QS EPS_DEFAULT 1.E-12 &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL DCDFT - HARRIS_BASIS HARRIS - &RESPONSE_SOLVER - METHOD AO_ORTHO - PRECONDITIONER MULTI_LEVEL - EPS 1.0E-6 - &END RESPONSE_SOLVER - &XC - ! use a PBE0 functional - ! By using an interaction potential and different EPS_SCHWARZ - ! we do not reuse the HFX section of the ground-state calculation - &XC_FUNCTIONAL - &PBE - ! 75% GGA exchange - SCALE_X 0.75 - ! 100% GGA correlation - SCALE_C 1.0 - &END PBE - &END XC_FUNCTIONAL - &HF - ! 25 % HFX exchange - FRACTION 0.25 - &SCREENING - EPS_SCHWARZ 1.0E-5 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.4 - T_C_G_DATA t_c_g.dat - &END INTERACTION_POTENTIAL - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL NONE - &END &HF &SCREENING - EPS_SCHWARZ 1.0E-4 - &END + EPS_SCHWARZ 1.0E-4 + &END SCREENING &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT - + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL ABC 5.0 5.0 5.0 PERIODIC NONE &END CELL &COORD - N 0.000000 0.000000 0.650000 - N 0.000000 0.000000 -0.650000 + N 0.000000 0.000000 0.650000 + N 0.000000 0.000000 -0.650000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -93,15 +104,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW - &REFERENCES OFF - &END REFERENCES -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-dcdft-hfx/N2_t05.inp b/tests/QS/regtest-dcdft-hfx/N2_t05.inp index 8efa76eaa8..73ba84df78 100644 --- a/tests/QS/regtest-dcdft-hfx/N2_t05.inp +++ b/tests/QS/regtest-dcdft-hfx/N2_t05.inp @@ -1,21 +1,63 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE GEO_OPT + &REFERENCES OFF + &END REFERENCES +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - - &PRINT - &FORCES ON - &END FORCES - &END PRINT - &DFT BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME GTH_POTENTIALS &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC PBEX EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL DCDFT + HARRIS_BASIS HARRIS + &RESPONSE_SOLVER + EPS 1.0E-6 + METHOD AO_ORTHO + PRECONDITIONER MULTI_LEVEL + &END RESPONSE_SOLVER + &XC + &HF + ! 25 % HFX exchange + FRACTION 0.25 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.4 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &SCREENING + EPS_SCHWARZ 1.0E-5 + &END SCREENING + &END HF + ! use a PBE0 functional + ! By using an interaction potential and different EPS_SCHWARZ + ! we do not reuse the HFX section of the ground-state calculation + &XC_FUNCTIONAL + &PBE + ! 100% GGA correlation + SCALE_C 1.0 + ! 75% GGA exchange + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 100 REL_CUTOFF 30 @@ -27,63 +69,32 @@ &QS EPS_DEFAULT 1.E-12 &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL DCDFT - HARRIS_BASIS HARRIS - &RESPONSE_SOLVER - METHOD AO_ORTHO - PRECONDITIONER MULTI_LEVEL - EPS 1.0E-6 - &END RESPONSE_SOLVER - &XC - ! use a PBE0 functional - ! By using an interaction potential and different EPS_SCHWARZ - ! we do not reuse the HFX section of the ground-state calculation - &XC_FUNCTIONAL - &PBE - ! 75% GGA exchange - SCALE_X 0.75 - ! 100% GGA correlation - SCALE_C 1.0 - &END PBE - &END XC_FUNCTIONAL - &HF - ! 25 % HFX exchange - FRACTION 0.25 - &SCREENING - EPS_SCHWARZ 1.0E-5 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.4 - T_C_G_DATA t_c_g.dat - &END INTERACTION_POTENTIAL - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL NONE - &END &HF &SCREENING - EPS_SCHWARZ 1.0E-4 - &END + EPS_SCHWARZ 1.0E-4 + &END SCREENING &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT - + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL ABC 5.0 5.0 5.0 PERIODIC NONE &END CELL &COORD - N 0.000000 0.000000 0.650000 - N 0.000000 0.000000 -0.650000 + N 0.000000 0.000000 0.650000 + N 0.000000 0.000000 -0.650000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -93,15 +104,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW - &REFERENCES OFF - &END REFERENCES -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-dcdft-hfx/N2_t06.inp b/tests/QS/regtest-dcdft-hfx/N2_t06.inp index 404e234be7..edca944b61 100644 --- a/tests/QS/regtest-dcdft-hfx/N2_t06.inp +++ b/tests/QS/regtest-dcdft-hfx/N2_t06.inp @@ -1,21 +1,64 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE GEO_OPT + &REFERENCES OFF + &END REFERENCES +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - - &PRINT - &FORCES ON - &END FORCES - &END PRINT - &DFT BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME GTH_POTENTIALS &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC PBEX EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD + &ENERGY_CORRECTION + ADMM + ENERGY_FUNCTIONAL DCDFT + HARRIS_BASIS HARRIS + &RESPONSE_SOLVER + EPS 1.0E-6 + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER + &XC + &HF + ! 25 % HFX exchange + FRACTION 0.25 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.4 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &SCREENING + EPS_SCHWARZ 1.0E-5 + &END SCREENING + &END HF + ! use a PBE0 functional + ! By using an interaction potential and different EPS_SCHWARZ + ! we do not reuse the HFX section of the ground-state calculation + &XC_FUNCTIONAL + &PBE + ! 100% GGA correlation + SCALE_C 1.0 + ! 75% GGA exchange + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 100 REL_CUTOFF 30 @@ -27,64 +70,32 @@ &QS EPS_DEFAULT 1.E-12 &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL DCDFT - HARRIS_BASIS HARRIS - ADMM - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - EPS 1.0E-6 - &END RESPONSE_SOLVER - &XC - ! use a PBE0 functional - ! By using an interaction potential and different EPS_SCHWARZ - ! we do not reuse the HFX section of the ground-state calculation - &XC_FUNCTIONAL - &PBE - ! 75% GGA exchange - SCALE_X 0.75 - ! 100% GGA correlation - SCALE_C 1.0 - &END PBE - &END XC_FUNCTIONAL - &HF - ! 25 % HFX exchange - FRACTION 0.25 - &SCREENING - EPS_SCHWARZ 1.0E-5 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.4 - T_C_G_DATA t_c_g.dat - &END INTERACTION_POTENTIAL - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL NONE - &END &HF &SCREENING - EPS_SCHWARZ 1.0E-4 - &END + EPS_SCHWARZ 1.0E-4 + &END SCREENING &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT - + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL ABC 5.0 5.0 5.0 PERIODIC NONE &END CELL &COORD - N 0.000000 0.000000 0.650000 - N 0.000000 0.000000 -0.650000 + N 0.000000 0.000000 0.650000 + N 0.000000 0.000000 -0.650000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -94,15 +105,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW - &REFERENCES OFF - &END REFERENCES -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-dcdft-hfx/N2_t07.inp b/tests/QS/regtest-dcdft-hfx/N2_t07.inp index e4f07982ae..8a84d87a76 100644 --- a/tests/QS/regtest-dcdft-hfx/N2_t07.inp +++ b/tests/QS/regtest-dcdft-hfx/N2_t07.inp @@ -1,21 +1,59 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE GEO_OPT + &REFERENCES OFF + &END REFERENCES +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - - &PRINT - &FORCES ON - &END FORCES - &END PRINT - &DFT BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME GTH_POTENTIALS &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC PBEX EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD + &ENERGY_CORRECTION + ADMM + ENERGY_FUNCTIONAL DCDFT + HARRIS_BASIS HARRIS + &RESPONSE_SOLVER + EPS 1.0E-6 + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER + &XC + &HF + ! 25 % HFX exchange + FRACTION 0.25 + &SCREENING + EPS_SCHWARZ 1.0E-4 + &END SCREENING + &END HF + ! use a PBE0 functional + ! By using an interaction potential and different EPS_SCHWARZ + ! we do not reuse the HFX section of the ground-state calculation + &XC_FUNCTIONAL + &PBE + ! 100% GGA correlation + SCALE_C 1.0 + ! 75% GGA exchange + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 100 REL_CUTOFF 30 @@ -27,59 +65,32 @@ &QS EPS_DEFAULT 1.E-12 &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL DCDFT - HARRIS_BASIS HARRIS - ADMM - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - EPS 1.0E-6 - &END RESPONSE_SOLVER - &XC - ! use a PBE0 functional - ! By using an interaction potential and different EPS_SCHWARZ - ! we do not reuse the HFX section of the ground-state calculation - &XC_FUNCTIONAL - &PBE - ! 75% GGA exchange - SCALE_X 0.75 - ! 100% GGA correlation - SCALE_C 1.0 - &END PBE - &END XC_FUNCTIONAL - &HF - ! 25 % HFX exchange - FRACTION 0.25 - &SCREENING - EPS_SCHWARZ 1.0E-4 - &END - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL NONE - &END &HF &SCREENING - EPS_SCHWARZ 1.0E-4 - &END + EPS_SCHWARZ 1.0E-4 + &END SCREENING &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT - + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL ABC 5.0 5.0 5.0 PERIODIC NONE &END CELL &COORD - N 0.000000 0.000000 0.650000 - N 0.000000 0.000000 -0.650000 + N 0.000000 0.000000 0.650000 + N 0.000000 0.000000 -0.650000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -89,15 +100,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW - &REFERENCES OFF - &END REFERENCES -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-dcdft-hfx/N2_t08.inp b/tests/QS/regtest-dcdft-hfx/N2_t08.inp index f94da12c28..8b1eeea52f 100644 --- a/tests/QS/regtest-dcdft-hfx/N2_t08.inp +++ b/tests/QS/regtest-dcdft-hfx/N2_t08.inp @@ -1,21 +1,59 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE GEO_OPT + &REFERENCES OFF + &END REFERENCES +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - - &PRINT - &FORCES ON - &END FORCES - &END PRINT - &DFT BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME GTH_POTENTIALS &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC PBEX EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD + &ENERGY_CORRECTION + ADMM + ENERGY_FUNCTIONAL DCDFT + HARRIS_BASIS HARRIS + &RESPONSE_SOLVER + EPS 1.0E-6 + METHOD AO_ORTHO + PRECONDITIONER MULTI_LEVEL + &END RESPONSE_SOLVER + &XC + &HF + ! 25 % HFX exchange + FRACTION 0.25 + &SCREENING + EPS_SCHWARZ 1.0E-4 + &END SCREENING + &END HF + ! use a PBE0 functional + ! By using an interaction potential and different EPS_SCHWARZ + ! we do not reuse the HFX section of the ground-state calculation + &XC_FUNCTIONAL + &PBE + ! 100% GGA correlation + SCALE_C 1.0 + ! 75% GGA exchange + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 100 REL_CUTOFF 30 @@ -27,59 +65,32 @@ &QS EPS_DEFAULT 1.E-12 &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL DCDFT - HARRIS_BASIS HARRIS - ADMM - &RESPONSE_SOLVER - METHOD AO_ORTHO - PRECONDITIONER MULTI_LEVEL - EPS 1.0E-6 - &END RESPONSE_SOLVER - &XC - ! use a PBE0 functional - ! By using an interaction potential and different EPS_SCHWARZ - ! we do not reuse the HFX section of the ground-state calculation - &XC_FUNCTIONAL - &PBE - ! 75% GGA exchange - SCALE_X 0.75 - ! 100% GGA correlation - SCALE_C 1.0 - &END PBE - &END XC_FUNCTIONAL - &HF - ! 25 % HFX exchange - FRACTION 0.25 - &SCREENING - EPS_SCHWARZ 1.0E-4 - &END - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL NONE - &END &HF &SCREENING - EPS_SCHWARZ 1.0E-4 - &END + EPS_SCHWARZ 1.0E-4 + &END SCREENING &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT - + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL ABC 5.0 5.0 5.0 PERIODIC NONE &END CELL &COORD - N 0.000000 0.000000 0.650000 - N 0.000000 0.000000 -0.650000 + N 0.000000 0.000000 0.650000 + N 0.000000 0.000000 -0.650000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -89,15 +100,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW - &REFERENCES OFF - &END REFERENCES -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-dcdft-stress/N2_t01.inp b/tests/QS/regtest-dcdft-stress/N2_t01.inp index 0395de30c1..ffa6f01193 100644 --- a/tests/QS/regtest-dcdft-stress/N2_t01.inp +++ b/tests/QS/regtest-dcdft-stress/N2_t01.inp @@ -1,50 +1,62 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE CELL_OPT +&END GLOBAL + +&MOTION + &CELL_OPT + MAX_ITER 1 + &END CELL_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL - &PRINT - &FORCES - &END FORCES - &STRESS_TENSOR - COMPONENTS - &END STRESS_TENSOR - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL DCDFT + HARRIS_BASIS ORBITAL + &RESPONSE_SOLVER + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 200 &END MGRID &QS EPS_DEFAULT 1.E-10 &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL DCDFT - HARRIS_BASIS ORBITAL - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END - &XC - &XC_FUNCTIONAL PBE - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL PADE - &END + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &STRESS_TENSOR + COMPONENTS + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -52,13 +64,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE CELL_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &CELL_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-dcdft-stress/N2_t02.inp b/tests/QS/regtest-dcdft-stress/N2_t02.inp index 2c57e77dba..4631cc4271 100644 --- a/tests/QS/regtest-dcdft-stress/N2_t02.inp +++ b/tests/QS/regtest-dcdft-stress/N2_t02.inp @@ -1,51 +1,63 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE CELL_OPT +&END GLOBAL + +&MOTION + &CELL_OPT + MAX_ITER 1 + &END CELL_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL - &PRINT - &FORCES - &END FORCES - &STRESS_TENSOR - COMPONENTS - &END STRESS_TENSOR - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL DCDFT + HARRIS_BASIS ORBITAL + &RESPONSE_SOLVER + MAX_ITER 2 + METHOD AO_ORTHO + PRECONDITIONER MULTI_LEVEL + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 200 &END MGRID &QS EPS_DEFAULT 1.E-10 &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL DCDFT - HARRIS_BASIS ORBITAL - &RESPONSE_SOLVER - METHOD AO_ORTHO - PRECONDITIONER MULTI_LEVEL - MAX_ITER 2 - &END - &XC - &XC_FUNCTIONAL PBE - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL PADE - &END + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &STRESS_TENSOR + COMPONENTS + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -53,13 +65,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE CELL_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &CELL_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-dcdft-stress/N2_t03.inp b/tests/QS/regtest-dcdft-stress/N2_t03.inp index 31c13e1c6c..11dcc58837 100644 --- a/tests/QS/regtest-dcdft-stress/N2_t03.inp +++ b/tests/QS/regtest-dcdft-stress/N2_t03.inp @@ -1,50 +1,62 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE CELL_OPT +&END GLOBAL + +&MOTION + &CELL_OPT + MAX_ITER 1 + &END CELL_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL - &PRINT - &FORCES - &END FORCES - &STRESS_TENSOR - COMPONENTS - &END STRESS_TENSOR - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL DCDFT + HARRIS_BASIS ORBITAL + &RESPONSE_SOLVER + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 200 &END MGRID &QS EPS_DEFAULT 1.E-10 &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL DCDFT - HARRIS_BASIS ORBITAL - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END - &XC - &XC_FUNCTIONAL PADE - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL PBE - &END + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &STRESS_TENSOR + COMPONENTS + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -52,13 +64,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE CELL_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &CELL_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-dcdft-stress/N2_t04.inp b/tests/QS/regtest-dcdft-stress/N2_t04.inp index 2c57e77dba..4631cc4271 100644 --- a/tests/QS/regtest-dcdft-stress/N2_t04.inp +++ b/tests/QS/regtest-dcdft-stress/N2_t04.inp @@ -1,51 +1,63 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE CELL_OPT +&END GLOBAL + +&MOTION + &CELL_OPT + MAX_ITER 1 + &END CELL_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL - &PRINT - &FORCES - &END FORCES - &STRESS_TENSOR - COMPONENTS - &END STRESS_TENSOR - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL DCDFT + HARRIS_BASIS ORBITAL + &RESPONSE_SOLVER + MAX_ITER 2 + METHOD AO_ORTHO + PRECONDITIONER MULTI_LEVEL + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 200 &END MGRID &QS EPS_DEFAULT 1.E-10 &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL DCDFT - HARRIS_BASIS ORBITAL - &RESPONSE_SOLVER - METHOD AO_ORTHO - PRECONDITIONER MULTI_LEVEL - MAX_ITER 2 - &END - &XC - &XC_FUNCTIONAL PBE - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL PADE - &END + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &STRESS_TENSOR + COMPONENTS + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -53,13 +65,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE CELL_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &CELL_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-dcdft-stress/N2_t05.inp b/tests/QS/regtest-dcdft-stress/N2_t05.inp index 0e5058b362..2df25f5a63 100644 --- a/tests/QS/regtest-dcdft-stress/N2_t05.inp +++ b/tests/QS/regtest-dcdft-stress/N2_t05.inp @@ -1,52 +1,64 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE CELL_OPT +&END GLOBAL + +&MOTION + &CELL_OPT + MAX_ITER 1 + &END CELL_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL - &PRINT - &FORCES - &END FORCES - &STRESS_TENSOR - COMPONENTS - &END STRESS_TENSOR - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL DCDFT + HARRIS_BASIS ORBITAL + &RESPONSE_SOLVER + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL + &MGGA_X_TPSS + &END MGGA_X_TPSS + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 200 &END MGRID &QS EPS_DEFAULT 1.E-10 &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL DCDFT - HARRIS_BASIS ORBITAL - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END - &XC - &XC_FUNCTIONAL - &MGGA_X_TPSS - &END - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC &XC_FUNCTIONAL PADE - &END + &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &STRESS_TENSOR + COMPONENTS + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -54,13 +66,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE CELL_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &CELL_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-dcdft-stress/N2_t06.inp b/tests/QS/regtest-dcdft-stress/N2_t06.inp index 4547556ab1..79edd7a219 100644 --- a/tests/QS/regtest-dcdft-stress/N2_t06.inp +++ b/tests/QS/regtest-dcdft-stress/N2_t06.inp @@ -1,57 +1,69 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE CELL_OPT +&END GLOBAL + +&MOTION + &CELL_OPT + MAX_ITER 1 + &END CELL_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL DCDFT + HARRIS_BASIS ORBITAL + &RESPONSE_SOLVER + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION + &MGRID + CUTOFF 200 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + EPS_DEFAULT 1.E-10 + &END QS + &SCF + EPS_SCF 1.0E-6 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL + &MGGA_X_TPSS + &END MGGA_X_TPSS + &END XC_FUNCTIONAL + &END XC + &END DFT &PRINT &FORCES &END FORCES &STRESS_TENSOR - COMPONENTS + COMPONENTS &END STRESS_TENSOR - &END - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 200 - &END MGRID - &QS - EPS_DEFAULT 1.E-10 - &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL DCDFT - HARRIS_BASIS ORBITAL - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END - &XC - &XC_FUNCTIONAL PADE - &END - &END XC - &END ENERGY_CORRECTION - &SCF - EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END - &XC - &XC_FUNCTIONAL - &MGGA_X_TPSS - &END - &END - &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END - &END DFT + &END PRINT &SUBSYS &CELL ABC 4.0 4.0 4.0 PERIODIC NONE &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -59,13 +71,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE CELL_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &CELL_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-dcdft-stress/N2_t07.inp b/tests/QS/regtest-dcdft-stress/N2_t07.inp index dd7cd9506e..84667c5588 100644 --- a/tests/QS/regtest-dcdft-stress/N2_t07.inp +++ b/tests/QS/regtest-dcdft-stress/N2_t07.inp @@ -1,57 +1,69 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE CELL_OPT +&END GLOBAL + +&MOTION + &CELL_OPT + MAX_ITER 1 + &END CELL_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL DCDFT + HARRIS_BASIS ORBITAL + &RESPONSE_SOLVER + METHOD AO_ORTHO + PRECONDITIONER MULTI_LEVEL + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL + &MGGA_X_BR89 + &END MGGA_X_BR89 + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION + &MGRID + CUTOFF 200 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + EPS_DEFAULT 1.E-10 + &END QS + &SCF + EPS_SCF 1.0E-6 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT &PRINT &FORCES &END FORCES &STRESS_TENSOR - COMPONENTS + COMPONENTS &END STRESS_TENSOR - &END - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 200 - &END MGRID - &QS - EPS_DEFAULT 1.E-10 - &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL DCDFT - HARRIS_BASIS ORBITAL - &RESPONSE_SOLVER - METHOD AO_ORTHO - PRECONDITIONER MULTI_LEVEL - &END - &XC - &XC_FUNCTIONAL - &MGGA_X_BR89 - &END - &END - &END XC - &END ENERGY_CORRECTION - &SCF - EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END - &XC - &XC_FUNCTIONAL PADE - &END - &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END - &END DFT + &END PRINT &SUBSYS &CELL ABC 4.0 4.0 4.0 PERIODIC NONE &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -59,13 +71,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE CELL_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &CELL_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-dcdft-stress/N2_t08.inp b/tests/QS/regtest-dcdft-stress/N2_t08.inp index 10cfe19ede..402ec23368 100644 --- a/tests/QS/regtest-dcdft-stress/N2_t08.inp +++ b/tests/QS/regtest-dcdft-stress/N2_t08.inp @@ -1,58 +1,70 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE CELL_OPT +&END GLOBAL + +&MOTION + &CELL_OPT + MAX_ITER 1 + &END CELL_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL DCDFT + HARRIS_BASIS ORBITAL + &RESPONSE_SOLVER + MAX_ITER 2 + METHOD AO_ORTHO + PRECONDITIONER MULTI_LEVEL + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION + &MGRID + CUTOFF 200 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + EPS_DEFAULT 1.E-10 + &END QS + &SCF + EPS_SCF 1.0E-6 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL + &MGGA_X_BR89 + &END MGGA_X_BR89 + &END XC_FUNCTIONAL + &END XC + &END DFT &PRINT &FORCES &END FORCES &STRESS_TENSOR - COMPONENTS + COMPONENTS &END STRESS_TENSOR - &END - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 200 - &END MGRID - &QS - EPS_DEFAULT 1.E-10 - &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL DCDFT - HARRIS_BASIS ORBITAL - &RESPONSE_SOLVER - METHOD AO_ORTHO - PRECONDITIONER MULTI_LEVEL - MAX_ITER 2 - &END - &XC - &XC_FUNCTIONAL PADE - &END - &END XC - &END ENERGY_CORRECTION - &SCF - EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END - &XC - &XC_FUNCTIONAL - &MGGA_X_BR89 - &END - &END - &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END - &END DFT + &END PRINT &SUBSYS &CELL ABC 4.0 4.0 4.0 PERIODIC NONE &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -60,13 +72,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE CELL_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &CELL_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-dcdft-stress/N2_t09.inp b/tests/QS/regtest-dcdft-stress/N2_t09.inp index 113696d9ce..8c3cdfee2f 100644 --- a/tests/QS/regtest-dcdft-stress/N2_t09.inp +++ b/tests/QS/regtest-dcdft-stress/N2_t09.inp @@ -1,16 +1,34 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE CELL_OPT +&END GLOBAL + +&MOTION + &CELL_OPT + MAX_ITER 1 + &END CELL_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL - &PRINT - &FORCES - &END FORCES - &STRESS_TENSOR - COMPONENTS - &END STRESS_TENSOR - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL DCDFT + HARRIS_BASIS ORBITAL + &RESPONSE_SOLVER + MAX_ITER 3 + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 200 REL_CUTOFF 20 @@ -18,40 +36,34 @@ &QS EPS_DEFAULT 1.E-10 &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL DCDFT - HARRIS_BASIS ORBITAL - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - MAX_ITER 3 - &END - &XC - &XC_FUNCTIONAL PBE - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-5 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL NONE - &END - &HF - &SCREENING - EPS_SCHWARZ 1.0E-14 - &END - &END + &HF + &SCREENING + EPS_SCHWARZ 1.0E-14 + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &STRESS_TENSOR + COMPONENTS + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -59,13 +71,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE CELL_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &CELL_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-dcdft-stress/N2_t10.inp b/tests/QS/regtest-dcdft-stress/N2_t10.inp index 4a41b21375..03ab334acc 100644 --- a/tests/QS/regtest-dcdft-stress/N2_t10.inp +++ b/tests/QS/regtest-dcdft-stress/N2_t10.inp @@ -1,16 +1,34 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE CELL_OPT +&END GLOBAL + +&MOTION + &CELL_OPT + MAX_ITER 1 + &END CELL_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL - &PRINT - &FORCES - &END FORCES - &STRESS_TENSOR - COMPONENTS - &END STRESS_TENSOR - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL DCDFT + HARRIS_BASIS ORBITAL + &RESPONSE_SOLVER + MAX_ITER 2 + METHOD AO_ORTHO + PRECONDITIONER MULTI_LEVEL + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 200 REL_CUTOFF 20 @@ -18,40 +36,34 @@ &QS EPS_DEFAULT 1.E-10 &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL DCDFT - HARRIS_BASIS ORBITAL - &RESPONSE_SOLVER - METHOD AO_ORTHO - PRECONDITIONER MULTI_LEVEL - MAX_ITER 2 - &END - &XC - &XC_FUNCTIONAL PBE - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-5 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL NONE - &END &HF &SCREENING EPS_SCHWARZ 1.0E-14 - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &STRESS_TENSOR + COMPONENTS + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -59,13 +71,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE CELL_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &CELL_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-dcdft-stress/N2_t11.inp b/tests/QS/regtest-dcdft-stress/N2_t11.inp index 53cc33bd03..ad06d7c56e 100644 --- a/tests/QS/regtest-dcdft-stress/N2_t11.inp +++ b/tests/QS/regtest-dcdft-stress/N2_t11.inp @@ -1,55 +1,61 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL DCDFT + HARRIS_BASIS ORBITAL + &RESPONSE_SOLVER + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION + &MGRID + CUTOFF 200 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + EPS_DEFAULT 1.E-10 + &END QS + &SCF + EPS_SCF 1.0E-6 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL + &END XC + &END DFT &PRINT &FORCES &END FORCES &STRESS_TENSOR - COMPONENTS + COMPONENTS &END STRESS_TENSOR - &END - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 200 - &END MGRID - &QS - EPS_DEFAULT 1.E-10 - &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL DCDFT - HARRIS_BASIS ORBITAL - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END - &XC - &XC_FUNCTIONAL PADE - &END - &END XC - &END ENERGY_CORRECTION - &SCF - EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END - &XC - &XC_FUNCTIONAL PBE0 - &END - &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END - &END DFT + &END PRINT &SUBSYS &CELL ABC 4.0 4.0 4.0 PERIODIC NONE &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -57,8 +63,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-dcdft-stress/N2_t12.inp b/tests/QS/regtest-dcdft-stress/N2_t12.inp index 27ce705c34..35a8343a94 100644 --- a/tests/QS/regtest-dcdft-stress/N2_t12.inp +++ b/tests/QS/regtest-dcdft-stress/N2_t12.inp @@ -1,56 +1,62 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL DCDFT + HARRIS_BASIS ORBITAL + &RESPONSE_SOLVER + MAX_ITER 2 + METHOD AO_ORTHO + PRECONDITIONER MULTI_LEVEL + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION + &MGRID + CUTOFF 200 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + EPS_DEFAULT 1.E-10 + &END QS + &SCF + EPS_SCF 1.0E-6 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL + &END XC + &END DFT &PRINT &FORCES &END FORCES &STRESS_TENSOR - COMPONENTS + COMPONENTS &END STRESS_TENSOR - &END - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 200 - &END MGRID - &QS - EPS_DEFAULT 1.E-10 - &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL DCDFT - HARRIS_BASIS ORBITAL - &RESPONSE_SOLVER - METHOD AO_ORTHO - PRECONDITIONER MULTI_LEVEL - MAX_ITER 2 - &END - &XC - &XC_FUNCTIONAL PADE - &END - &END XC - &END ENERGY_CORRECTION - &SCF - EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END - &XC - &XC_FUNCTIONAL PBE0 - &END - &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END - &END DFT + &END PRINT &SUBSYS &CELL ABC 4.0 4.0 4.0 PERIODIC NONE &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -58,8 +64,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-dcdft-stress/N2_t13.inp b/tests/QS/regtest-dcdft-stress/N2_t13.inp index da409d6e40..7487e3123c 100644 --- a/tests/QS/regtest-dcdft-stress/N2_t13.inp +++ b/tests/QS/regtest-dcdft-stress/N2_t13.inp @@ -1,68 +1,80 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE CELL_OPT +&END GLOBAL + +&MOTION + &CELL_OPT + MAX_ITER 1 + &END CELL_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL - &PRINT - &FORCES - &END FORCES - &STRESS_TENSOR - COMPONENTS - &END STRESS_TENSOR - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME GTH_POTENTIALS &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC NONE EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL DCDFT + HARRIS_BASIS ORBITAL + &RESPONSE_SOLVER + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 200 REL_CUTOFF 20 &END MGRID - &QS - EPS_DEFAULT 1.E-10 - &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL DCDFT - HARRIS_BASIS ORBITAL - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END - &XC - &XC_FUNCTIONAL PBE - &END - &END XC - &END ENERGY_CORRECTION - &SCF - EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END - &XC - &XC_FUNCTIONAL NONE - &END - &HF - &SCREENING - EPS_SCHWARZ 1.0E-14 - &END - &END - &END XC &POISSON PERIODIC NONE POISSON_SOLVER MT - &END + &END POISSON + &QS + EPS_DEFAULT 1.E-10 + &END QS + &SCF + EPS_SCF 1.0E-6 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + &SCREENING + EPS_SCHWARZ 1.0E-14 + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &STRESS_TENSOR + COMPONENTS + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL ABC 4.0 4.0 4.0 PERIODIC NONE &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -71,13 +83,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE CELL_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &CELL_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-dcdft-stress/N2_t14.inp b/tests/QS/regtest-dcdft-stress/N2_t14.inp index aa398047a5..3e13337ae8 100644 --- a/tests/QS/regtest-dcdft-stress/N2_t14.inp +++ b/tests/QS/regtest-dcdft-stress/N2_t14.inp @@ -1,68 +1,80 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE CELL_OPT +&END GLOBAL + +&MOTION + &CELL_OPT + MAX_ITER 1 + &END CELL_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL - &PRINT - &FORCES - &END FORCES - &STRESS_TENSOR - COMPONENTS - &END STRESS_TENSOR - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME GTH_POTENTIALS &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC NONE EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL DCDFT + HARRIS_BASIS ORBITAL + &RESPONSE_SOLVER + METHOD AO_ORTHO + PRECONDITIONER MULTI_LEVEL + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 200 REL_CUTOFF 20 &END MGRID - &QS - EPS_DEFAULT 1.E-10 - &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL DCDFT - HARRIS_BASIS ORBITAL - &RESPONSE_SOLVER - METHOD AO_ORTHO - PRECONDITIONER MULTI_LEVEL - &END - &XC - &XC_FUNCTIONAL PBE - &END - &END XC - &END ENERGY_CORRECTION - &SCF - EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END - &XC - &XC_FUNCTIONAL NONE - &END - &HF - &SCREENING - EPS_SCHWARZ 1.0E-14 - &END - &END - &END XC &POISSON PERIODIC NONE POISSON_SOLVER MT - &END + &END POISSON + &QS + EPS_DEFAULT 1.E-10 + &END QS + &SCF + EPS_SCF 1.0E-6 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + &SCREENING + EPS_SCHWARZ 1.0E-14 + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &STRESS_TENSOR + COMPONENTS + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL ABC 4.0 4.0 4.0 PERIODIC NONE &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -71,13 +83,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE CELL_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &CELL_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-dcdft-stress/N2_t15.inp b/tests/QS/regtest-dcdft-stress/N2_t15.inp index f821009cc3..da4c74aad3 100644 --- a/tests/QS/regtest-dcdft-stress/N2_t15.inp +++ b/tests/QS/regtest-dcdft-stress/N2_t15.inp @@ -1,68 +1,80 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE CELL_OPT +&END GLOBAL + +&MOTION + &CELL_OPT + MAX_ITER 1 + &END CELL_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL - &PRINT - &FORCES - &END FORCES - &STRESS_TENSOR - COMPONENTS - &END STRESS_TENSOR - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME GTH_POTENTIALS &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC DEFAULT EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL DCDFT + HARRIS_BASIS ORBITAL + &RESPONSE_SOLVER + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 200 REL_CUTOFF 20 &END MGRID - &QS - EPS_DEFAULT 1.E-10 - &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL DCDFT - HARRIS_BASIS ORBITAL - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END - &XC - &XC_FUNCTIONAL PBE - &END - &END XC - &END ENERGY_CORRECTION - &SCF - EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END - &XC - &XC_FUNCTIONAL NONE - &END - &HF - &SCREENING - EPS_SCHWARZ 1.0E-14 - &END - &END - &END XC &POISSON PERIODIC NONE POISSON_SOLVER MT - &END + &END POISSON + &QS + EPS_DEFAULT 1.E-10 + &END QS + &SCF + EPS_SCF 1.0E-6 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + &SCREENING + EPS_SCHWARZ 1.0E-14 + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &STRESS_TENSOR + COMPONENTS + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL ABC 4.0 4.0 4.0 PERIODIC NONE &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -71,13 +83,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE CELL_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &CELL_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-dcdft-stress/N2_t16.inp b/tests/QS/regtest-dcdft-stress/N2_t16.inp index 39cf011d78..f9115e2cac 100644 --- a/tests/QS/regtest-dcdft-stress/N2_t16.inp +++ b/tests/QS/regtest-dcdft-stress/N2_t16.inp @@ -1,68 +1,80 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE CELL_OPT +&END GLOBAL + +&MOTION + &CELL_OPT + MAX_ITER 1 + &END CELL_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL - &PRINT - &FORCES - &END FORCES - &STRESS_TENSOR - COMPONENTS - &END STRESS_TENSOR - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME GTH_POTENTIALS &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC DEFAULT EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL DCDFT + HARRIS_BASIS ORBITAL + &RESPONSE_SOLVER + METHOD AO_ORTHO + PRECONDITIONER MULTI_LEVEL + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 200 REL_CUTOFF 20 &END MGRID - &QS - EPS_DEFAULT 1.E-10 - &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL DCDFT - HARRIS_BASIS ORBITAL - &RESPONSE_SOLVER - METHOD AO_ORTHO - PRECONDITIONER MULTI_LEVEL - &END - &XC - &XC_FUNCTIONAL PBE - &END - &END XC - &END ENERGY_CORRECTION - &SCF - EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END - &XC - &XC_FUNCTIONAL NONE - &END - &HF - &SCREENING - EPS_SCHWARZ 1.0E-14 - &END - &END - &END XC &POISSON PERIODIC NONE POISSON_SOLVER MT - &END + &END POISSON + &QS + EPS_DEFAULT 1.E-10 + &END QS + &SCF + EPS_SCF 1.0E-6 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + &SCREENING + EPS_SCHWARZ 1.0E-14 + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &STRESS_TENSOR + COMPONENTS + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL ABC 4.0 4.0 4.0 PERIODIC NONE &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -71,13 +83,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE CELL_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &CELL_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-dcdr/h2o_aat.inp b/tests/QS/regtest-dcdr/h2o_aat.inp index 10b606a213..712eaa44e3 100644 --- a/tests/QS/regtest-dcdr/h2o_aat.inp +++ b/tests/QS/regtest-dcdr/h2o_aat.inp @@ -9,76 +9,77 @@ @SET EPS_LINRES 5.0E-5 ################################### &GLOBAL + PRINT_LEVEL $PRINT_LEVEL PROJECT second RUN_TYPE $RUN_TYPE - PRINT_LEVEL $PRINT_LEVEL &END GLOBAL + &FORCE_EVAL - &PROPERTIES - &LINRES - MAX_ITER 1000 - PRECONDITIONER FULL_SINGLE_INVERSE - EPS $EPS_LINRES - &PRINT - &PROGRAM_RUN_INFO - &END - &END PRINT - &VCD - &PRINT - &VCD - FILENAME __STD_OUT__ - &END - &END PRINT - &END VCD - &END LINRES - &END PROPERTIES METHOD Quickstep &DFT - CHARGE 0 BASIS_SET_FILE_NAME $BASIS_SET_FILE_NAME + CHARGE 0 POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF $CUTOFF &END MGRID - &QS - EXTRAPOLATION ASPC - EXTRAPOLATION_ORDER 3 - METHOD GPW - &END QS - &SCF - SCF_GUESS ATOMIC - EPS_SCF $EPS_SCF - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - &END OT - &END SCF + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &END POISSON &PRINT &MOMENTS PERIODIC FALSE &END MOMENTS &END PRINT - &POISSON - POISSON_SOLVER ANALYTIC - PERIODIC NONE - &END + &QS + EXTRAPOLATION ASPC + EXTRAPOLATION_ORDER 3 + METHOD GPW + &END QS + &SCF + EPS_SCF $EPS_SCF + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &END SCF &XC &XC_FUNCTIONAL $FUNCTIONAL - &END + &END XC_FUNCTIONAL &END XC &END DFT + &PROPERTIES + &LINRES + EPS $EPS_LINRES + MAX_ITER 1000 + PRECONDITIONER FULL_SINGLE_INVERSE + &PRINT + &PROGRAM_RUN_INFO + &END PROGRAM_RUN_INFO + &END PRINT + &VCD + &PRINT + &VCD + FILENAME __STD_OUT__ + &END VCD + &END PRINT + &END VCD + &END LINRES + &END PROPERTIES &SUBSYS &CELL - PERIODIC NONE ABC [angstrom] 5.0 5.0 5.0 + PERIODIC NONE &END CELL + &COORD + O 0.000000 0.000000 0.000000 + H 0.000000 0.769665 -0.591648 + H 0.000000 -0.769665 -0.591648 + &END COORD &KIND DEFAULT BASIS_SET $BASIS_SET POTENTIAL GTH-$FUNCTIONAL &END KIND - &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 0.769665 -0.591648 - H 0.000000 -0.769665 -0.591648 - &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-dcdr/h2o_apt.inp b/tests/QS/regtest-dcdr/h2o_apt.inp index 6e427682c5..514dfdc9bd 100644 --- a/tests/QS/regtest-dcdr/h2o_apt.inp +++ b/tests/QS/regtest-dcdr/h2o_apt.inp @@ -9,77 +9,78 @@ @SET EPS_LINRES 5.0E-5 ################################### &GLOBAL + PRINT_LEVEL $PRINT_LEVEL PROJECT second RUN_TYPE $RUN_TYPE - PRINT_LEVEL $PRINT_LEVEL &END GLOBAL + &FORCE_EVAL - &PROPERTIES - &LINRES - MAX_ITER 1000 - PRECONDITIONER FULL_SINGLE_INVERSE - EPS $EPS_LINRES - &PRINT - &PROGRAM_RUN_INFO - &END - &END PRINT - &DCDR - &PRINT - &APT - FILENAME __STD_OUT__ - &END - &END PRINT - &END DCDR - &END LINRES - &END PROPERTIES METHOD Quickstep &DFT - CHARGE 0 BASIS_SET_FILE_NAME $BASIS_SET_FILE_NAME + CHARGE 0 POTENTIAL_FILE_NAME POTENTIAL &MGRID - NGRIDS 1 CUTOFF $CUTOFF + NGRIDS 1 &END MGRID - &QS - EXTRAPOLATION ASPC - EXTRAPOLATION_ORDER 3 - METHOD GPW - &END QS - &SCF - SCF_GUESS ATOMIC - EPS_SCF $EPS_SCF - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - &END OT - &END SCF + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &END POISSON &PRINT &MOMENTS PERIODIC FALSE &END MOMENTS &END PRINT - &POISSON - POISSON_SOLVER ANALYTIC - PERIODIC NONE - &END + &QS + EXTRAPOLATION ASPC + EXTRAPOLATION_ORDER 3 + METHOD GPW + &END QS + &SCF + EPS_SCF $EPS_SCF + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &END SCF &XC &XC_FUNCTIONAL $FUNCTIONAL - &END + &END XC_FUNCTIONAL &END XC &END DFT + &PROPERTIES + &LINRES + EPS $EPS_LINRES + MAX_ITER 1000 + PRECONDITIONER FULL_SINGLE_INVERSE + &DCDR + &PRINT + &APT + FILENAME __STD_OUT__ + &END APT + &END PRINT + &END DCDR + &PRINT + &PROGRAM_RUN_INFO + &END PROGRAM_RUN_INFO + &END PRINT + &END LINRES + &END PROPERTIES &SUBSYS &CELL - PERIODIC NONE ABC [angstrom] 5.0 5.0 5.0 + PERIODIC NONE &END CELL + &COORD + O 0.000000 0.000000 0.000000 + H 0.000000 0.769665 -0.591648 + H 0.000000 -0.769665 -0.591648 + &END COORD &KIND DEFAULT BASIS_SET $BASIS_SET POTENTIAL GTH-$FUNCTIONAL &END KIND - &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 0.769665 -0.591648 - H 0.000000 -0.769665 -0.591648 - &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-dcdr/h2o_apt_loc.inp b/tests/QS/regtest-dcdr/h2o_apt_loc.inp index f7f63f8284..7d91d33677 100644 --- a/tests/QS/regtest-dcdr/h2o_apt_loc.inp +++ b/tests/QS/regtest-dcdr/h2o_apt_loc.inp @@ -9,80 +9,81 @@ @SET EPS_LINRES 5.0E-5 ################################### &GLOBAL + PRINT_LEVEL $PRINT_LEVEL PROJECT second RUN_TYPE $RUN_TYPE - PRINT_LEVEL $PRINT_LEVEL &END GLOBAL + &FORCE_EVAL - &PROPERTIES - &LINRES - &LOCALIZE - EPS_LOCALIZATION 1.E-9 - &END LOCALIZE - MAX_ITER 1000 - PRECONDITIONER FULL_SINGLE_INVERSE - EPS $EPS_LINRES - &PRINT - &PROGRAM_RUN_INFO - &END - &END PRINT - &DCDR - &PRINT - &APT - FILENAME __STD_OUT__ - &END - &END PRINT - &END DCDR - &END LINRES - &END PROPERTIES METHOD Quickstep &DFT - CHARGE 0 BASIS_SET_FILE_NAME $BASIS_SET_FILE_NAME + CHARGE 0 POTENTIAL_FILE_NAME POTENTIAL &MGRID - NGRIDS 1 CUTOFF $CUTOFF + NGRIDS 1 &END MGRID - &QS - EXTRAPOLATION ASPC - EXTRAPOLATION_ORDER 3 - METHOD GPW - &END QS - &SCF - SCF_GUESS ATOMIC - EPS_SCF $EPS_SCF - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - &END OT - &END SCF + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &END POISSON &PRINT &MOMENTS PERIODIC FALSE &END MOMENTS &END PRINT - &POISSON - POISSON_SOLVER ANALYTIC - PERIODIC NONE - &END + &QS + EXTRAPOLATION ASPC + EXTRAPOLATION_ORDER 3 + METHOD GPW + &END QS + &SCF + EPS_SCF $EPS_SCF + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &END SCF &XC &XC_FUNCTIONAL $FUNCTIONAL - &END + &END XC_FUNCTIONAL &END XC &END DFT + &PROPERTIES + &LINRES + EPS $EPS_LINRES + MAX_ITER 1000 + PRECONDITIONER FULL_SINGLE_INVERSE + &DCDR + &PRINT + &APT + FILENAME __STD_OUT__ + &END APT + &END PRINT + &END DCDR + &LOCALIZE + EPS_LOCALIZATION 1.E-9 + &END LOCALIZE + &PRINT + &PROGRAM_RUN_INFO + &END PROGRAM_RUN_INFO + &END PRINT + &END LINRES + &END PROPERTIES &SUBSYS &CELL - PERIODIC NONE ABC [angstrom] 5.0 5.0 5.0 + PERIODIC NONE &END CELL + &COORD + O 0.000000 0.000000 0.000000 + H 0.000000 0.769665 -0.591648 + H 0.000000 -0.769665 -0.591648 + &END COORD &KIND DEFAULT BASIS_SET $BASIS_SET POTENTIAL GTH-$FUNCTIONAL &END KIND - &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 0.769665 -0.591648 - H 0.000000 -0.769665 -0.591648 - &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-dcdr/h2o_apt_pbc.inp b/tests/QS/regtest-dcdr/h2o_apt_pbc.inp index 147b039825..b9ef5b7590 100644 --- a/tests/QS/regtest-dcdr/h2o_apt_pbc.inp +++ b/tests/QS/regtest-dcdr/h2o_apt_pbc.inp @@ -9,77 +9,78 @@ @SET EPS_LINRES 5.0E-5 ################################### &GLOBAL + PRINT_LEVEL $PRINT_LEVEL PROJECT second RUN_TYPE $RUN_TYPE - PRINT_LEVEL $PRINT_LEVEL &END GLOBAL + &FORCE_EVAL - &PROPERTIES - &LINRES - MAX_ITER 1000 - PRECONDITIONER FULL_SINGLE_INVERSE - EPS $EPS_LINRES - &PRINT - &PROGRAM_RUN_INFO - &END - &END PRINT - &DCDR - &PRINT - &APT - FILENAME __STD_OUT__ - &END - &END PRINT - &END DCDR - &END LINRES - &END PROPERTIES METHOD Quickstep &DFT - CHARGE 0 BASIS_SET_FILE_NAME $BASIS_SET_FILE_NAME + CHARGE 0 POTENTIAL_FILE_NAME POTENTIAL &MGRID - NGRIDS 1 CUTOFF $CUTOFF + NGRIDS 1 &END MGRID - &QS - EXTRAPOLATION ASPC - EXTRAPOLATION_ORDER 3 - METHOD GPW - &END QS - &SCF - SCF_GUESS ATOMIC - EPS_SCF $EPS_SCF - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - &END OT - &END SCF + &POISSON + PERIODIC XYZ + POISSON_SOLVER PERIODIC + &END POISSON &PRINT &MOMENTS PERIODIC TRUE &END MOMENTS &END PRINT - &POISSON - POISSON_SOLVER PERIODIC - PERIODIC XYZ - &END + &QS + EXTRAPOLATION ASPC + EXTRAPOLATION_ORDER 3 + METHOD GPW + &END QS + &SCF + EPS_SCF $EPS_SCF + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &END SCF &XC &XC_FUNCTIONAL $FUNCTIONAL - &END + &END XC_FUNCTIONAL &END XC &END DFT + &PROPERTIES + &LINRES + EPS $EPS_LINRES + MAX_ITER 1000 + PRECONDITIONER FULL_SINGLE_INVERSE + &DCDR + &PRINT + &APT + FILENAME __STD_OUT__ + &END APT + &END PRINT + &END DCDR + &PRINT + &PROGRAM_RUN_INFO + &END PROGRAM_RUN_INFO + &END PRINT + &END LINRES + &END PROPERTIES &SUBSYS &CELL - PERIODIC XYZ ABC [angstrom] 5.0 5.0 5.0 + PERIODIC XYZ &END CELL + &COORD + O 0.000000 0.000000 0.000000 + H 0.000000 0.769665 -0.591648 + H 0.000000 -0.769665 -0.591648 + &END COORD &KIND DEFAULT BASIS_SET $BASIS_SET POTENTIAL GTH-$FUNCTIONAL &END KIND - &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 0.769665 -0.591648 - H 0.000000 -0.769665 -0.591648 - &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-dcdr/h2o_apt_pbc_loc.inp b/tests/QS/regtest-dcdr/h2o_apt_pbc_loc.inp index 2e43afeef9..7da8575147 100644 --- a/tests/QS/regtest-dcdr/h2o_apt_pbc_loc.inp +++ b/tests/QS/regtest-dcdr/h2o_apt_pbc_loc.inp @@ -9,80 +9,81 @@ @SET EPS_LINRES 5.0E-5 ################################### &GLOBAL + PRINT_LEVEL $PRINT_LEVEL PROJECT second RUN_TYPE $RUN_TYPE - PRINT_LEVEL $PRINT_LEVEL &END GLOBAL + &FORCE_EVAL - &PROPERTIES - &LINRES - &LOCALIZE - EPS_LOCALIZATION 1.E-9 - &END LOCALIZE - MAX_ITER 1000 - PRECONDITIONER FULL_SINGLE_INVERSE - EPS $EPS_LINRES - &PRINT - &PROGRAM_RUN_INFO - &END - &END PRINT - &DCDR - &PRINT - &APT - FILENAME __STD_OUT__ - &END - &END PRINT - &END DCDR - &END LINRES - &END PROPERTIES METHOD Quickstep &DFT - CHARGE 0 BASIS_SET_FILE_NAME $BASIS_SET_FILE_NAME + CHARGE 0 POTENTIAL_FILE_NAME POTENTIAL &MGRID - NGRIDS 1 CUTOFF $CUTOFF + NGRIDS 1 &END MGRID - &QS - EXTRAPOLATION ASPC - EXTRAPOLATION_ORDER 3 - METHOD GPW - &END QS - &SCF - SCF_GUESS ATOMIC - EPS_SCF $EPS_SCF - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - &END OT - &END SCF + &POISSON + PERIODIC XYZ + POISSON_SOLVER PERIODIC + &END POISSON &PRINT &MOMENTS PERIODIC TRUE &END MOMENTS &END PRINT - &POISSON - POISSON_SOLVER PERIODIC - PERIODIC XYZ - &END + &QS + EXTRAPOLATION ASPC + EXTRAPOLATION_ORDER 3 + METHOD GPW + &END QS + &SCF + EPS_SCF $EPS_SCF + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &END SCF &XC &XC_FUNCTIONAL $FUNCTIONAL - &END + &END XC_FUNCTIONAL &END XC &END DFT + &PROPERTIES + &LINRES + EPS $EPS_LINRES + MAX_ITER 1000 + PRECONDITIONER FULL_SINGLE_INVERSE + &DCDR + &PRINT + &APT + FILENAME __STD_OUT__ + &END APT + &END PRINT + &END DCDR + &LOCALIZE + EPS_LOCALIZATION 1.E-9 + &END LOCALIZE + &PRINT + &PROGRAM_RUN_INFO + &END PROGRAM_RUN_INFO + &END PRINT + &END LINRES + &END PROPERTIES &SUBSYS &CELL - PERIODIC XYZ ABC [angstrom] 5.0 5.0 5.0 + PERIODIC XYZ &END CELL + &COORD + O 0.000000 0.000000 0.000000 + H 0.000000 0.769665 -0.591648 + H 0.000000 -0.769665 -0.591648 + &END COORD &KIND DEFAULT BASIS_SET $BASIS_SET POTENTIAL GTH-$FUNCTIONAL &END KIND - &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 0.769665 -0.591648 - H 0.000000 -0.769665 -0.591648 - &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-dcdr/h2o_apt_uks.inp b/tests/QS/regtest-dcdr/h2o_apt_uks.inp index 114f643a46..bbae2dbf3e 100644 --- a/tests/QS/regtest-dcdr/h2o_apt_uks.inp +++ b/tests/QS/regtest-dcdr/h2o_apt_uks.inp @@ -9,79 +9,80 @@ @SET EPS_LINRES 5.0E-5 ################################### &GLOBAL + PRINT_LEVEL $PRINT_LEVEL PROJECT second RUN_TYPE $RUN_TYPE - PRINT_LEVEL $PRINT_LEVEL &END GLOBAL + &FORCE_EVAL - &PROPERTIES - &LINRES - MAX_ITER 1000 - PRECONDITIONER FULL_SINGLE_INVERSE - EPS $EPS_LINRES - &PRINT - &PROGRAM_RUN_INFO - &END - &END PRINT - &DCDR - &PRINT - &APT - FILENAME __STD_OUT__ - &END - &END PRINT - &END DCDR - &END LINRES - &END PROPERTIES METHOD Quickstep &DFT - UKS T - MULTIPLICITY 1 - CHARGE 0 BASIS_SET_FILE_NAME $BASIS_SET_FILE_NAME + CHARGE 0 + MULTIPLICITY 1 POTENTIAL_FILE_NAME POTENTIAL + UKS T &MGRID - NGRIDS 4 CUTOFF $CUTOFF + NGRIDS 4 &END MGRID - &QS - EXTRAPOLATION ASPC - EXTRAPOLATION_ORDER 3 - METHOD GPW - &END QS - &SCF - SCF_GUESS ATOMIC - EPS_SCF $EPS_SCF - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - &END OT - &END SCF + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &END POISSON &PRINT &MOMENTS PERIODIC FALSE &END MOMENTS &END PRINT - &POISSON - POISSON_SOLVER ANALYTIC - PERIODIC NONE - &END + &QS + EXTRAPOLATION ASPC + EXTRAPOLATION_ORDER 3 + METHOD GPW + &END QS + &SCF + EPS_SCF $EPS_SCF + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &END SCF &XC &XC_FUNCTIONAL $FUNCTIONAL - &END + &END XC_FUNCTIONAL &END XC &END DFT + &PROPERTIES + &LINRES + EPS $EPS_LINRES + MAX_ITER 1000 + PRECONDITIONER FULL_SINGLE_INVERSE + &DCDR + &PRINT + &APT + FILENAME __STD_OUT__ + &END APT + &END PRINT + &END DCDR + &PRINT + &PROGRAM_RUN_INFO + &END PROGRAM_RUN_INFO + &END PRINT + &END LINRES + &END PROPERTIES &SUBSYS &CELL - PERIODIC NONE ABC [angstrom] 5.0 5.0 5.0 + PERIODIC NONE &END CELL + &COORD + O 0.000000 0.000000 0.000000 + H 0.000000 0.769665 -0.591648 + H 0.000000 -0.769665 -0.591648 + &END COORD &KIND DEFAULT BASIS_SET $BASIS_SET POTENTIAL GTH-$FUNCTIONAL &END KIND - &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 0.769665 -0.591648 - H 0.000000 -0.769665 -0.591648 - &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-debug-1/h2o_dipole.inp b/tests/QS/regtest-debug-1/h2o_dipole.inp index 4385979757..75a84892f8 100644 --- a/tests/QS/regtest-debug-1/h2o_dipole.inp +++ b/tests/QS/regtest-debug-1/h2o_dipole.inp @@ -1,49 +1,59 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.0002 + DEBUG_DIPOLE .TRUE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. +&END DEBUG + &FORCE_EVAL METHOD Quickstep &DFT + &EFIELD + &END EFIELD + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS METHOD GPW &END QS - &EFIELD - &END &SCF + EPS_SCF 1.0E-8 + MAX_SCF 10 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-8 - &END - MAX_SCF 10 - EPS_SCF 1.0E-8 + EPS_SCF 1.0E-8 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -52,20 +62,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .TRUE. - DEBUG_POLARIZABILITY .FALSE. - DE 0.0002 -&END - - diff --git a/tests/QS/regtest-debug-1/h2o_gapw.inp b/tests/QS/regtest-debug-1/h2o_gapw.inp index 04194ec0f8..3fe770220d 100644 --- a/tests/QS/regtest-debug-1/h2o_gapw.inp +++ b/tests/QS/regtest-debug-1/h2o_gapw.inp @@ -1,60 +1,71 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.002 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + EPS_NO_ERROR_CHECK 5.e-5 +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &LINRES - PRECONDITIONER FULL_ALL - EPS 1.e-10 - &POLAR - DO_RAMAN T - PERIODIC_DIPOLE_OPERATOR F - &END - &END - &END &DFT - &QS - METHOD GAPW - EPS_DEFAULT 1.e-10 - &END QS &EFIELD - &END + &END EFIELD + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + EPS_DEFAULT 1.e-10 + METHOD GAPW + &END QS &SCF + EPS_SCF 1.0E-4 + MAX_SCF 10 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-4 - &END - MAX_SCF 10 - EPS_SCF 1.0E-4 + EPS_SCF 1.0E-4 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &LINRES + EPS 1.e-10 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + PERIODIC_DIPOLE_OPERATOR F + &END POLAR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -63,21 +74,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .TRUE. - DE 0.002 - EPS_NO_ERROR_CHECK 5.e-5 -&END - - diff --git a/tests/QS/regtest-debug-1/h2o_gapw_xc.inp b/tests/QS/regtest-debug-1/h2o_gapw_xc.inp index e6f767de43..db3c93ff32 100644 --- a/tests/QS/regtest-debug-1/h2o_gapw_xc.inp +++ b/tests/QS/regtest-debug-1/h2o_gapw_xc.inp @@ -1,60 +1,71 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.002 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + EPS_NO_ERROR_CHECK 5.e-5 +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &LINRES - PRECONDITIONER FULL_ALL - EPS 1.e-10 - &POLAR - DO_RAMAN T - PERIODIC_DIPOLE_OPERATOR F - &END - &END - &END &DFT - &QS - METHOD GAPW_XC - EPS_DEFAULT 1.e-10 - &END QS &EFIELD - &END + &END EFIELD + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + EPS_DEFAULT 1.e-10 + METHOD GAPW_XC + &END QS &SCF + EPS_SCF 1.0E-4 + MAX_SCF 10 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-4 - &END - MAX_SCF 10 - EPS_SCF 1.0E-4 + EPS_SCF 1.0E-4 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &LINRES + EPS 1.e-10 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + PERIODIC_DIPOLE_OPERATOR F + &END POLAR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -63,21 +74,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .TRUE. - DE 0.002 - EPS_NO_ERROR_CHECK 5.e-5 -&END - - diff --git a/tests/QS/regtest-debug-1/h2o_gga.inp b/tests/QS/regtest-debug-1/h2o_gga.inp index 88709a1a0e..bdaaf9b2af 100644 --- a/tests/QS/regtest-debug-1/h2o_gga.inp +++ b/tests/QS/regtest-debug-1/h2o_gga.inp @@ -1,64 +1,75 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.002 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + EPS_NO_ERROR_CHECK 5.e-5 +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &LINRES - PRECONDITIONER FULL_ALL - EPS 1.e-10 - &POLAR - DO_RAMAN T - PERIODIC_DIPOLE_OPERATOR F - &END - &END - &END &DFT - &QS - METHOD GPW - EPS_DEFAULT 1.e-10 - &END QS &EFIELD - &END + &END EFIELD &MGRID CUTOFF 280 REL_CUTOFF 60 - &END + &END MGRID + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + EPS_DEFAULT 1.e-10 + METHOD GPW + &END QS &SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 10 - EPS_SCF 1.0E-6 + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &LINRES + EPS 1.e-10 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + PERIODIC_DIPOLE_OPERATOR F + &END POLAR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 5.0 5.0 5.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -67,21 +78,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .TRUE. - DE 0.002 - EPS_NO_ERROR_CHECK 5.e-5 -&END - - diff --git a/tests/QS/regtest-debug-1/h2o_pdip.inp b/tests/QS/regtest-debug-1/h2o_pdip.inp index c18b3139ba..524a8b34ff 100644 --- a/tests/QS/regtest-debug-1/h2o_pdip.inp +++ b/tests/QS/regtest-debug-1/h2o_pdip.inp @@ -1,48 +1,58 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.0002 + DEBUG_DIPOLE .TRUE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. +&END DEBUG + &FORCE_EVAL METHOD Quickstep &DFT + &PERIODIC_EFIELD + &END PERIODIC_EFIELD + &PRINT + &MOMENTS ON + PERIODIC T + &END MOMENTS + &END PRINT &QS METHOD GPW &END QS - &PERIODIC_EFIELD - &END &SCF + EPS_SCF 1.0E-8 + MAX_SCF 10 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-8 - &END - MAX_SCF 10 - EPS_SCF 1.0E-8 + EPS_SCF 1.0E-8 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC T - &END - &END &END DFT &SUBSYS &CELL ABC [angstrom] 5.0 5.0 5.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -51,20 +61,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .TRUE. - DEBUG_POLARIZABILITY .FALSE. - DE 0.0002 -&END - - diff --git a/tests/QS/regtest-debug-1/h2o_periodic.inp b/tests/QS/regtest-debug-1/h2o_periodic.inp index 688069e116..06b51d11ae 100644 --- a/tests/QS/regtest-debug-1/h2o_periodic.inp +++ b/tests/QS/regtest-debug-1/h2o_periodic.inp @@ -1,59 +1,70 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.002 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + EPS_NO_ERROR_CHECK 5.e-5 +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &LINRES - PRECONDITIONER FULL_ALL - EPS 1.e-10 - &POLAR - DO_RAMAN T - PERIODIC_DIPOLE_OPERATOR T - &END - &END - &END &DFT - &QS - METHOD GPW - EPS_DEFAULT 1.e-10 - &END QS &PERIODIC_EFIELD - &END + &END PERIODIC_EFIELD + &PRINT + &MOMENTS ON + PERIODIC T + &END MOMENTS + &END PRINT + &QS + EPS_DEFAULT 1.e-10 + METHOD GPW + &END QS &SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 10 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC T - &END - &END &END DFT + &PROPERTIES + &LINRES + EPS 1.e-10 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + PERIODIC_DIPOLE_OPERATOR T + &END POLAR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 5.0 5.0 5.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -62,21 +73,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .TRUE. - DE 0.002 - EPS_NO_ERROR_CHECK 5.e-5 -&END - - diff --git a/tests/QS/regtest-debug-1/h2o_polar.inp b/tests/QS/regtest-debug-1/h2o_polar.inp index b08db9877f..d1de1bc4f6 100644 --- a/tests/QS/regtest-debug-1/h2o_polar.inp +++ b/tests/QS/regtest-debug-1/h2o_polar.inp @@ -1,60 +1,71 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.002 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + EPS_NO_ERROR_CHECK 5.e-5 +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &LINRES - PRECONDITIONER FULL_ALL - EPS 1.e-10 - &POLAR - DO_RAMAN T - PERIODIC_DIPOLE_OPERATOR F - &END - &END - &END &DFT - &QS - METHOD GPW - EPS_DEFAULT 1.e-10 - &END QS &EFIELD - &END + &END EFIELD + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + EPS_DEFAULT 1.e-10 + METHOD GPW + &END QS &SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 10 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &LINRES + EPS 1.e-10 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + PERIODIC_DIPOLE_OPERATOR F + &END POLAR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 5.0 5.0 5.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -63,21 +74,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .TRUE. - DE 0.002 - EPS_NO_ERROR_CHECK 5.e-5 -&END - - diff --git a/tests/QS/regtest-debug-2/h2o_admm_gapw.inp b/tests/QS/regtest-debug-2/h2o_admm_gapw.inp index a621c2854e..70acbfd20e 100644 --- a/tests/QS/regtest-debug-2/h2o_admm_gapw.inp +++ b/tests/QS/regtest-debug-2/h2o_admm_gapw.inp @@ -1,71 +1,82 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dip + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.002 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + EPS_NO_ERROR_CHECK 5.e-5 +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &LINRES - PRECONDITIONER FULL_ALL - EPS 1.e-5 - &POLAR - DO_RAMAN T - PERIODIC_DIPOLE_OPERATOR F - &END - &END - &END &DFT - &MGRID - CUTOFF 100 - &END - &QS - METHOD GAPW - EPS_DEFAULT 1.e-10 - &END QS BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM - &EFIELD - &END - &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END SCF &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC PBEX EXCH_SCALING_MODEL NONE - &END + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD + &EFIELD + &END EFIELD + &MGRID + CUTOFF 100 + &END MGRID + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + EPS_DEFAULT 1.e-10 + METHOD GAPW + &END QS + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF + &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &LINRES + EPS 1.e-5 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + PERIODIC_DIPOLE_OPERATOR F + &END POLAR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET ORB SZV-GTH-PADE BASIS_SET AUX_FIT cfit3 @@ -76,21 +87,9 @@ BASIS_SET AUX_FIT cfit3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dip - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .TRUE. - DE 0.002 - EPS_NO_ERROR_CHECK 5.e-5 -&END - - diff --git a/tests/QS/regtest-debug-2/h2o_admm_x.inp b/tests/QS/regtest-debug-2/h2o_admm_x.inp index e0edc7e0a0..84f4e0912d 100644 --- a/tests/QS/regtest-debug-2/h2o_admm_x.inp +++ b/tests/QS/regtest-debug-2/h2o_admm_x.inp @@ -1,71 +1,82 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dip + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.002 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + EPS_NO_ERROR_CHECK 5.e-5 +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &LINRES - PRECONDITIONER FULL_ALL - EPS 1.e-5 - &POLAR - DO_RAMAN T - PERIODIC_DIPOLE_OPERATOR F - &END - &END - &END &DFT - &MGRID - CUTOFF 100 - &END - &QS - METHOD GAPW - EPS_DEFAULT 1.e-10 - &END QS BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM - &EFIELD - &END - &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END SCF &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC LDA_X_LIBXC EXCH_SCALING_MODEL NONE - &END + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD + &EFIELD + &END EFIELD + &MGRID + CUTOFF 100 + &END MGRID + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + EPS_DEFAULT 1.e-10 + METHOD GAPW + &END QS + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF + &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &LINRES + EPS 1.e-5 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + PERIODIC_DIPOLE_OPERATOR F + &END POLAR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET ORB SZV-GTH-PADE BASIS_SET AUX_FIT fit3 @@ -76,21 +87,9 @@ BASIS_SET AUX_FIT fit3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dip - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .TRUE. - DE 0.002 - EPS_NO_ERROR_CHECK 5.e-5 -&END - - diff --git a/tests/QS/regtest-debug-2/h2o_hfx.inp b/tests/QS/regtest-debug-2/h2o_hfx.inp index 09f8cdbe10..7859756baa 100644 --- a/tests/QS/regtest-debug-2/h2o_hfx.inp +++ b/tests/QS/regtest-debug-2/h2o_hfx.inp @@ -1,68 +1,79 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.0002 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + EPS_NO_ERROR_CHECK 5.e-5 +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &LINRES - PRECONDITIONER FULL_ALL - EPS 1.e-5 - &POLAR - DO_RAMAN T - PERIODIC_DIPOLE_OPERATOR F - &END - &END - &END &DFT + &EFIELD + &END EFIELD &MGRID CUTOFF 100 - &END + &END MGRID + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS - METHOD GPW EPS_DEFAULT 1.e-10 + METHOD GPW &END QS - &EFIELD - &END &SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 10 - EPS_SCF 1.0E-6 + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF &SCREENING EPS_SCHWARZ 1.0E-7 - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &LINRES + EPS 1.e-5 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + PERIODIC_DIPOLE_OPERATOR F + &END POLAR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET SZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -71,21 +82,9 @@ BASIS_SET SZV-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .TRUE. - DE 0.0002 - EPS_NO_ERROR_CHECK 5.e-5 -&END - - diff --git a/tests/QS/regtest-debug-2/h2o_hfx_admm.inp b/tests/QS/regtest-debug-2/h2o_hfx_admm.inp index 7e80ab7282..b31484886f 100644 --- a/tests/QS/regtest-debug-2/h2o_hfx_admm.inp +++ b/tests/QS/regtest-debug-2/h2o_hfx_admm.inp @@ -1,87 +1,3 @@ -&FORCE_EVAL - METHOD Quickstep - &PROPERTIES - &LINRES - PRECONDITIONER FULL_ALL - EPS 1.e-10 - &POLAR - DO_RAMAN T - PERIODIC_DIPOLE_OPERATOR F - &END - &END - &END - &DFT - BASIS_SET_FILE_NAME BASIS_SET - BASIS_SET_FILE_NAME BASIS_ADMM - &QS - METHOD GPW - EPS_DEFAULT 1.e-10 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_PURIFICATION_METHOD NONE - EXCH_CORRECTION_FUNC NONE - EXCH_SCALING_MODEL NONE - METHOD BASIS_PROJECTION - &END - &EFIELD - &END - &SCF - SCF_GUESS ATOMIC - &OT OFF - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 100 - EPS_SCF 1.0E-6 - &END SCF - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - &SCREENING - EPS_SCHWARZ 1.0E-10 - &END - &END - &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &END DFT - &SUBSYS - &CELL - ABC [angstrom] 5.0 5.0 5.0 - PERIODIC NONE - &END - &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END - &KIND H - BASIS_SET DZV-GTH-PADE -# BASIS_SET AUX_FIT DZV-GTH-PADE - BASIS_SET AUX_FIT FIT3 - POTENTIAL GTH-PADE-q1 - &END KIND - &KIND O - BASIS_SET DZVP-GTH-PADE -# BASIS_SET AUX_FIT DZVP-GTH-PADE - BASIS_SET AUX_FIT FIT3 - POTENTIAL GTH-PADE-q6 - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL PRINT_LEVEL LOW PROJECT dipole @@ -89,12 +5,95 @@ &END GLOBAL &DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .TRUE. - DE 0.0002 - EPS_NO_ERROR_CHECK 5.e-5 -&END - + DE 0.0002 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + EPS_NO_ERROR_CHECK 5.e-5 +&END DEBUG +&FORCE_EVAL + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME BASIS_SET + BASIS_SET_FILE_NAME BASIS_ADMM + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC NONE + EXCH_SCALING_MODEL NONE + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD + &EFIELD + &END EFIELD + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + EPS_DEFAULT 1.e-10 + METHOD GPW + &END QS + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 100 + SCF_GUESS ATOMIC + &OT OFF + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF + &END SCF + &XC + &HF + &SCREENING + EPS_SCHWARZ 1.0E-10 + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END DFT + &PROPERTIES + &LINRES + EPS 1.e-10 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + PERIODIC_DIPOLE_OPERATOR F + &END POLAR + &END LINRES + &END PROPERTIES + &SUBSYS + &CELL + ABC [angstrom] 5.0 5.0 5.0 + PERIODIC NONE + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET DZV-GTH-PADE + # BASIS_SET AUX_FIT DZV-GTH-PADE + BASIS_SET AUX_FIT FIT3 + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + # BASIS_SET AUX_FIT DZVP-GTH-PADE + BASIS_SET AUX_FIT FIT3 + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-debug-2/h2o_lri.inp b/tests/QS/regtest-debug-2/h2o_lri.inp index 832cdaec3b..e0ec64d6da 100644 --- a/tests/QS/regtest-debug-2/h2o_lri.inp +++ b/tests/QS/regtest-debug-2/h2o_lri.inp @@ -1,66 +1,77 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.002 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + EPS_NO_ERROR_CHECK 5.e-5 +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &LINRES - PRECONDITIONER FULL_ALL - EPS 1.e-10 - &POLAR - DO_RAMAN T - PERIODIC_DIPOLE_OPERATOR F - &END - &END - &END &DFT - BASIS_SET_FILE_NAME BASIS_LRIGPW_AUXMOLOPT - BASIS_SET_FILE_NAME BASIS_MOLOPT - &QS - METHOD LRIGPW - EPS_DEFAULT 1.e-10 - &END QS + BASIS_SET_FILE_NAME BASIS_LRIGPW_AUXMOLOPT + BASIS_SET_FILE_NAME BASIS_MOLOPT &EFIELD - &END + &END EFIELD + &MGRID + CUTOFF 240 + REL_CUTOFF 40 + &END MGRID + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + EPS_DEFAULT 1.e-10 + METHOD LRIGPW + &END QS &SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 10 - EPS_SCF 1.0E-6 + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF - &MGRID - CUTOFF 240 - REL_CUTOFF 40 - &END &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &LINRES + EPS 1.e-10 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + PERIODIC_DIPOLE_OPERATOR F + &END POLAR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.5 4.5 4.5 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-MOLOPT-GTH BASIS_SET LRI LRI-DZVP-MOLOPT-GTH-MEDIUM @@ -71,21 +82,9 @@ BASIS_SET LRI LRI-DZVP-MOLOPT-GTH-MEDIUM POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .TRUE. - DE 0.002 - EPS_NO_ERROR_CHECK 5.e-5 -&END - - diff --git a/tests/QS/regtest-debug-2/h2o_pade_fd.inp b/tests/QS/regtest-debug-2/h2o_pade_fd.inp index 3f338b7293..13819d3810 100644 --- a/tests/QS/regtest-debug-2/h2o_pade_fd.inp +++ b/tests/QS/regtest-debug-2/h2o_pade_fd.inp @@ -1,62 +1,73 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.002 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + EPS_NO_ERROR_CHECK 1.e-4 +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &LINRES - PRECONDITIONER FULL_ALL - EPS 1.e-09 - &POLAR - DO_RAMAN T - PERIODIC_DIPOLE_OPERATOR F - &END - &END - &END &DFT LSD - &QS - METHOD GPW - EPS_DEFAULT 1.e-10 - &END QS &EFIELD - &END - &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END SCF - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - 2ND_DERIV_ANALYTICAL F - &END XC + &END EFIELD &PRINT &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + EPS_DEFAULT 1.e-10 + METHOD GPW + &END QS + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + 2ND_DERIV_ANALYTICAL F + &END XC &END DFT + &PROPERTIES + &LINRES + EPS 1.e-09 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + PERIODIC_DIPOLE_OPERATOR F + &END POLAR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.5 4.5 4.5 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -65,21 +76,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .TRUE. - DE 0.002 - EPS_NO_ERROR_CHECK 1.e-4 -&END - - diff --git a/tests/QS/regtest-debug-2/h2o_pbe_fd.inp b/tests/QS/regtest-debug-2/h2o_pbe_fd.inp index ba66c98d82..1849583aa4 100644 --- a/tests/QS/regtest-debug-2/h2o_pbe_fd.inp +++ b/tests/QS/regtest-debug-2/h2o_pbe_fd.inp @@ -1,61 +1,72 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.002 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + EPS_NO_ERROR_CHECK 1.e-4 +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &LINRES - PRECONDITIONER FULL_ALL - EPS 1.e-09 - &POLAR - DO_RAMAN T - PERIODIC_DIPOLE_OPERATOR F - &END - &END - &END &DFT - &QS - METHOD GPW - EPS_DEFAULT 1.e-14 - &END QS &EFIELD - &END - &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END SCF - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - 2ND_DERIV_ANALYTICAL F - &END XC + &END EFIELD &PRINT &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + EPS_DEFAULT 1.e-14 + METHOD GPW + &END QS + &SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF + &END SCF + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + 2ND_DERIV_ANALYTICAL F + &END XC &END DFT + &PROPERTIES + &LINRES + EPS 1.e-09 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + PERIODIC_DIPOLE_OPERATOR F + &END POLAR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -64,21 +75,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .TRUE. - DE 0.002 - EPS_NO_ERROR_CHECK 1.e-4 -&END - - diff --git a/tests/QS/regtest-debug-2/h2o_tpss_fd.inp b/tests/QS/regtest-debug-2/h2o_tpss_fd.inp index ec73b0a381..fcea6cff85 100644 --- a/tests/QS/regtest-debug-2/h2o_tpss_fd.inp +++ b/tests/QS/regtest-debug-2/h2o_tpss_fd.inp @@ -1,66 +1,77 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.002 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + EPS_NO_ERROR_CHECK 1.e-4 +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &LINRES - PRECONDITIONER FULL_ALL - EPS 1.e-09 - &POLAR - DO_RAMAN T - PERIODIC_DIPOLE_OPERATOR F - &END - &END - &END &DFT LSD - &QS - METHOD GPW - EPS_DEFAULT 1.e-14 - &END QS &EFIELD - &END - &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END SCF - &XC - &XC_FUNCTIONAL - &MGGA_X_TPSS - &END MGGA_X_TPSS - &MGGA_C_TPSS - &END MGGA_C_TPSS - &END XC_FUNCTIONAL - 2ND_DERIV_ANALYTICAL F - &END XC + &END EFIELD &PRINT &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + EPS_DEFAULT 1.e-14 + METHOD GPW + &END QS + &SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF + &END SCF + &XC + &XC_FUNCTIONAL + &MGGA_C_TPSS + &END MGGA_C_TPSS + &MGGA_X_TPSS + &END MGGA_X_TPSS + &END XC_FUNCTIONAL + 2ND_DERIV_ANALYTICAL F + &END XC &END DFT + &PROPERTIES + &LINRES + EPS 1.e-09 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + PERIODIC_DIPOLE_OPERATOR F + &END POLAR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -69,21 +80,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .TRUE. - DE 0.002 - EPS_NO_ERROR_CHECK 1.e-4 -&END - - diff --git a/tests/QS/regtest-debug-3/h2o_B88_mixcl.inp b/tests/QS/regtest-debug-3/h2o_B88_mixcl.inp index f7fdc63fdf..ac0b57bf49 100644 --- a/tests/QS/regtest-debug-3/h2o_B88_mixcl.inp +++ b/tests/QS/regtest-debug-3/h2o_B88_mixcl.inp @@ -1,92 +1,103 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.000005 + DEBUG_DIPOLE .TRUE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + EPS_NO_ERROR_CHECK 5.e-5 +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &LINRES - PRECONDITIONER FULL_ALL - EPS 1.e-14 - &POLAR - DO_RAMAN T - PERIODIC_DIPOLE_OPERATOR F - &END - &END - &END &DFT BASIS_SET_FILE_NAME BASIS_SET - &QS - METHOD GPW - EPS_DEFAULT 1.e-14 - &END QS &EFIELD - &END + &END EFIELD + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + EPS_DEFAULT 1.e-14 + METHOD GPW + &END QS &SCF + EPS_SCF 1.0E-8 + MAX_SCF 100 SCF_GUESS ATOMIC &OT ON - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-8 - &END - MAX_SCF 100 - EPS_SCF 1.0E-8 + EPS_SCF 1.0E-8 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC - &XC_FUNCTIONAL + &HF + &INTERACTION_POTENTIAL + OMEGA 0.33 + POTENTIAL_TYPE MIX_CL + SCALE_COULOMB 0.18352 + SCALE_LONGRANGE 0.94979 + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 100 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-12 + &END SCREENING + &END HF + &XC_FUNCTIONAL &BECKE88 SCALE_X 0.95238 - &END + &END BECKE88 &BECKE88_LR OMEGA 0.33 SCALE_X -0.94979 - &END + &END BECKE88_LR &LYP SCALE_C 1.0 - &END + &END LYP &XALPHA SCALE_X -0.13590 - &END + &END XALPHA &END XC_FUNCTIONAL - &HF - &SCREENING - EPS_SCHWARZ 1.0E-12 - &END - &MEMORY - MAX_MEMORY 100 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE MIX_CL - OMEGA 0.33 - SCALE_LONGRANGE 0.94979 - SCALE_COULOMB 0.18352 - &END - &END &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END POISSON &END DFT + &PROPERTIES + &LINRES + EPS 1.e-14 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + PERIODIC_DIPOLE_OPERATOR F + &END POLAR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -95,21 +106,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .TRUE. - DEBUG_POLARIZABILITY .TRUE. - DE 0.000005 - EPS_NO_ERROR_CHECK 5.e-5 -&END - - diff --git a/tests/QS/regtest-debug-3/h2o_B88_mixcl_TC.inp b/tests/QS/regtest-debug-3/h2o_B88_mixcl_TC.inp index 5cc055958a..e45b1f71d2 100644 --- a/tests/QS/regtest-debug-3/h2o_B88_mixcl_TC.inp +++ b/tests/QS/regtest-debug-3/h2o_B88_mixcl_TC.inp @@ -1,91 +1,102 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.0002 + DEBUG_DIPOLE .TRUE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + EPS_NO_ERROR_CHECK 5.e-5 +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &LINRES - PRECONDITIONER FULL_ALL - EPS 1.e-10 - &POLAR - DO_RAMAN T - PERIODIC_DIPOLE_OPERATOR F - &END - &END - &END &DFT BASIS_SET_FILE_NAME BASIS_SET - &QS - METHOD GPW - EPS_DEFAULT 1.e-10 - &END QS &EFIELD - &END + &END EFIELD + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + EPS_DEFAULT 1.e-10 + METHOD GPW + &END QS &SCF + EPS_SCF 1.0E-7 + MAX_SCF 100 SCF_GUESS RESTART &OT OFF - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 100 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC + &HF + &INTERACTION_POTENTIAL + ! should be cell L/2 but large enough for the erf to decay + CUTOFF_RADIUS 2.5 + OMEGA 0.33 + POTENTIAL_TYPE MIX_CL_TRUNC + SCALE_COULOMB 0.18352 + SCALE_LONGRANGE 0.94979 + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 100 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-7 + &END SCREENING + &END HF &XC_FUNCTIONAL &BECKE88 SCALE_X 0.95238 - &END + &END BECKE88 &BECKE88_LR OMEGA 0.33 SCALE_X -0.94979 - &END + &END BECKE88_LR &LYP SCALE_C 1.0 - &END + &END LYP &XALPHA SCALE_X -0.13590 - &END + &END XALPHA &END XC_FUNCTIONAL - &HF - &SCREENING - EPS_SCHWARZ 1.0E-7 - &END - &MEMORY - MAX_MEMORY 100 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE MIX_CL_TRUNC - OMEGA 0.33 - SCALE_LONGRANGE 0.94979 - SCALE_COULOMB 0.18352 - ! should be cell L/2 but large enough for the erf to decay - CUTOFF_RADIUS 2.5 - T_C_G_DATA t_c_g.dat - &END - &END &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &LINRES + EPS 1.e-10 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + PERIODIC_DIPOLE_OPERATOR F + &END POLAR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -94,21 +105,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .TRUE. - DEBUG_POLARIZABILITY .TRUE. - DE 0.0002 - EPS_NO_ERROR_CHECK 5.e-5 -&END - - diff --git a/tests/QS/regtest-debug-3/h2o_B88_mixcl_TC_admm.inp b/tests/QS/regtest-debug-3/h2o_B88_mixcl_TC_admm.inp index 85026ab32d..f539c6b1c2 100644 --- a/tests/QS/regtest-debug-3/h2o_B88_mixcl_TC_admm.inp +++ b/tests/QS/regtest-debug-3/h2o_B88_mixcl_TC_admm.inp @@ -1,98 +1,109 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.0002 + DEBUG_DIPOLE .TRUE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + EPS_NO_ERROR_CHECK 5.e-5 +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &LINRES - PRECONDITIONER FULL_ALL - EPS 1.e-10 - &POLAR - DO_RAMAN T - PERIODIC_DIPOLE_OPERATOR F - &END - &END - &END &DFT BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM - &QS - METHOD GPW - EPS_DEFAULT 1.e-10 - &END QS &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC BECKE88X EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &EFIELD - &END + &END EFIELD + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + EPS_DEFAULT 1.e-10 + METHOD GPW + &END QS &SCF + EPS_SCF 1.0E-7 + MAX_SCF 100 SCF_GUESS RESTART &OT OFF - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 100 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC + &HF + &INTERACTION_POTENTIAL + ! should be cell L/2 but large enough for the erf to decay + CUTOFF_RADIUS 2.5 + OMEGA 0.33 + POTENTIAL_TYPE MIX_CL_TRUNC + SCALE_COULOMB 0.18352 + SCALE_LONGRANGE 0.94979 + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 100 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-7 + &END SCREENING + &END HF &XC_FUNCTIONAL &BECKE88 SCALE_X 0.95238 - &END + &END BECKE88 &BECKE88_LR OMEGA 0.33 SCALE_X -0.94979 - &END + &END BECKE88_LR &LYP SCALE_C 1.0 - &END + &END LYP &XALPHA SCALE_X -0.13590 - &END + &END XALPHA &END XC_FUNCTIONAL - &HF - &SCREENING - EPS_SCHWARZ 1.0E-7 - &END - &MEMORY - MAX_MEMORY 100 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE MIX_CL_TRUNC - OMEGA 0.33 - SCALE_LONGRANGE 0.94979 - SCALE_COULOMB 0.18352 - ! should be cell L/2 but large enough for the erf to decay - CUTOFF_RADIUS 2.5 - T_C_G_DATA t_c_g.dat - &END - &END &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &LINRES + EPS 1.e-10 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + PERIODIC_DIPOLE_OPERATOR F + &END POLAR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE BASIS_SET AUX_FIT FIT3 @@ -103,21 +114,9 @@ BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .TRUE. - DEBUG_POLARIZABILITY .TRUE. - DE 0.0002 - EPS_NO_ERROR_CHECK 5.e-5 -&END - - diff --git a/tests/QS/regtest-debug-3/h2o_B88_mixcl_admm.inp b/tests/QS/regtest-debug-3/h2o_B88_mixcl_admm.inp index d0b53c5003..1a55069de4 100644 --- a/tests/QS/regtest-debug-3/h2o_B88_mixcl_admm.inp +++ b/tests/QS/regtest-debug-3/h2o_B88_mixcl_admm.inp @@ -1,95 +1,106 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.0002 + DEBUG_DIPOLE .TRUE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + EPS_NO_ERROR_CHECK 5.e-5 +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &LINRES - PRECONDITIONER FULL_ALL - EPS 1.e-10 - &POLAR - DO_RAMAN T - PERIODIC_DIPOLE_OPERATOR F - &END - &END - &END &DFT BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM - &QS - METHOD GPW - EPS_DEFAULT 1.e-10 - &END QS &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC BECKE88X EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &EFIELD - &END + &END EFIELD + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + EPS_DEFAULT 1.e-10 + METHOD GPW + &END QS &SCF + EPS_SCF 1.0E-7 + MAX_SCF 100 SCF_GUESS RESTART &OT OFF - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 100 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC + &HF + &INTERACTION_POTENTIAL + OMEGA 0.33 + POTENTIAL_TYPE MIX_CL + SCALE_COULOMB 0.18352 + SCALE_LONGRANGE 0.94979 + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 100 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-10 + &END SCREENING + &END HF &XC_FUNCTIONAL &BECKE88 SCALE_X 0.95238 - &END + &END BECKE88 &BECKE88_LR OMEGA 0.33 SCALE_X -0.94979 - &END + &END BECKE88_LR &LYP SCALE_C 1.0 - &END + &END LYP &XALPHA SCALE_X -0.13590 - &END + &END XALPHA &END XC_FUNCTIONAL - &HF - &SCREENING - EPS_SCHWARZ 1.0E-10 - &END - &MEMORY - MAX_MEMORY 100 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE MIX_CL - OMEGA 0.33 - SCALE_LONGRANGE 0.94979 - SCALE_COULOMB 0.18352 - &END - &END &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &LINRES + EPS 1.e-10 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + PERIODIC_DIPOLE_OPERATOR F + &END POLAR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE BASIS_SET AUX_FIT FIT3 @@ -100,21 +111,9 @@ BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .TRUE. - DEBUG_POLARIZABILITY .TRUE. - DE 0.0002 - EPS_NO_ERROR_CHECK 5.e-5 -&END - - diff --git a/tests/QS/regtest-debug-3/h2o_HSE06.inp b/tests/QS/regtest-debug-3/h2o_HSE06.inp index 1921375f40..8330db4771 100644 --- a/tests/QS/regtest-debug-3/h2o_HSE06.inp +++ b/tests/QS/regtest-debug-3/h2o_HSE06.inp @@ -1,81 +1,93 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + ### RUN_TYPE DEBUG + RUN_TYPE ENERGY_FORCE +&END GLOBAL + +&DEBUG + DE 0.0002 + DEBUG_DIPOLE .TRUE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + EPS_NO_ERROR_CHECK 5.e-5 +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &LINRES - PRECONDITIONER FULL_ALL - EPS 1.e-10 - &POLAR - DO_RAMAN T - PERIODIC_DIPOLE_OPERATOR F - &END - &END - &END &DFT BASIS_SET_FILE_NAME BASIS_SET - &QS - METHOD GPW - EPS_DEFAULT 1.e-14 - &END QS &EFIELD - &END - &SCF - SCF_GUESS ATOMIC - &OT OFF - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 100 - EPS_SCF 1.0E-7 - &END SCF + &END EFIELD &MGRID - CUTOFF 200 + CUTOFF 200 &END MGRID + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + EPS_DEFAULT 1.e-14 + METHOD GPW + &END QS + &SCF + EPS_SCF 1.0E-7 + MAX_SCF 100 + SCF_GUESS ATOMIC + &OT OFF + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF + &END SCF &XC + &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + OMEGA 0.11 + POTENTIAL_TYPE SHORTRANGE + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-12 + SCREEN_ON_INITIAL_P FALSE + &END SCREENING + &END HF &XC_FUNCTIONAL &HYB_GGA_XC_HSE06 &END HYB_GGA_XC_HSE06 &END XC_FUNCTIONAL - &HF - &SCREENING - EPS_SCHWARZ 1.0E-12 - SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE SHORTRANGE - OMEGA 0.11 - &END - FRACTION 0.25 - &END &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &LINRES + EPS 1.e-10 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + PERIODIC_DIPOLE_OPERATOR F + &END POLAR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 5.0 5.0 5.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -84,22 +96,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole -### RUN_TYPE DEBUG - RUN_TYPE ENERGY_FORCE -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .TRUE. - DEBUG_POLARIZABILITY .TRUE. - DE 0.0002 - EPS_NO_ERROR_CHECK 5.e-5 -&END - - diff --git a/tests/QS/regtest-debug-3/h2o_HSE06_admm.inp b/tests/QS/regtest-debug-3/h2o_HSE06_admm.inp index 8f47fe6382..a96d0a06ff 100644 --- a/tests/QS/regtest-debug-3/h2o_HSE06_admm.inp +++ b/tests/QS/regtest-debug-3/h2o_HSE06_admm.inp @@ -1,88 +1,100 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + ### RUN_TYPE DEBUG + RUN_TYPE ENERGY_FORCE +&END GLOBAL + +&DEBUG + DE 0.0002 + DEBUG_DIPOLE .TRUE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + EPS_NO_ERROR_CHECK 5.e-5 +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &LINRES - PRECONDITIONER FULL_ALL - EPS 1.e-10 - &POLAR - DO_RAMAN T - PERIODIC_DIPOLE_OPERATOR F - &END - &END - &END &DFT BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM - &QS - METHOD GPW - EPS_DEFAULT 1.e-10 - &END QS &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC BECKE88X EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &EFIELD - &END - &SCF - SCF_GUESS ATOMIC - &OT OFF - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 100 - EPS_SCF 1.0E-7 - &END SCF + &END EFIELD &MGRID CUTOFF 200 &END MGRID + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + EPS_DEFAULT 1.e-10 + METHOD GPW + &END QS + &SCF + EPS_SCF 1.0E-7 + MAX_SCF 100 + SCF_GUESS ATOMIC + &OT OFF + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF + &END SCF &XC + &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + OMEGA 0.11 + POTENTIAL_TYPE SHORTRANGE + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-12 + SCREEN_ON_INITIAL_P FALSE + &END SCREENING + &END HF &XC_FUNCTIONAL &HYB_GGA_XC_HSE06 &END HYB_GGA_XC_HSE06 &END XC_FUNCTIONAL - &HF - &SCREENING - EPS_SCHWARZ 1.0E-12 - SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE SHORTRANGE - OMEGA 0.11 - &END - FRACTION 0.25 - &END &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &LINRES + EPS 1.e-10 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + PERIODIC_DIPOLE_OPERATOR F + &END POLAR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 5.0 5.0 5.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE BASIS_SET AUX_FIT FIT3 @@ -93,22 +105,9 @@ BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole -### RUN_TYPE DEBUG - RUN_TYPE ENERGY_FORCE -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .TRUE. - DEBUG_POLARIZABILITY .TRUE. - DE 0.0002 - EPS_NO_ERROR_CHECK 5.e-5 -&END - - diff --git a/tests/QS/regtest-debug-3/h2o_mgga_VV3_mixcl.inp b/tests/QS/regtest-debug-3/h2o_mgga_VV3_mixcl.inp index 2eeef7dd17..6da5808127 100644 --- a/tests/QS/regtest-debug-3/h2o_mgga_VV3_mixcl.inp +++ b/tests/QS/regtest-debug-3/h2o_mgga_VV3_mixcl.inp @@ -1,35 +1,46 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.0002 + DEBUG_DIPOLE .TRUE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + EPS_NO_ERROR_CHECK 5.e-5 +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &LINRES - PRECONDITIONER FULL_ALL - EPS 1.e-10 - &POLAR - DO_RAMAN T - PERIODIC_DIPOLE_OPERATOR F - &END - &END - &END &DFT BASIS_SET_FILE_NAME BASIS_SET - &QS - METHOD GPW - EPS_DEFAULT 1.e-10 - &END QS &EFIELD - &END + &END EFIELD + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + EPS_DEFAULT 1.e-10 + METHOD GPW + &END QS &SCF + EPS_SCF 1.0E-7 + MAX_SCF 100 SCF_GUESS RESTART &OT OFF - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 100 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL @@ -39,51 +50,51 @@ 2ND_DERIV_ANALYTICAL F &HF FRACTION 1.000 - &SCREENING - EPS_SCHWARZ 1.0E-6 - &END &INTERACTION_POTENTIAL - POTENTIAL_TYPE MIX_CL - SCALE_COULOMB 0.15 - SCALE_LONGRANGE 0.85 - OMEGA 0.30 - &END + OMEGA 0.30 + POTENTIAL_TYPE MIX_CL + SCALE_COULOMB 0.15 + SCALE_LONGRANGE 0.85 + &END INTERACTION_POTENTIAL &MEMORY - MAX_MEMORY 10 - &END - &END - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL NON_LOCAL - &NON_LOCAL - TYPE RVV10 - PARAMETERS 6.0 0.01 - VERBOSE_OUTPUT - KERNEL_FILE_NAME rVV10_kernel_table.dat - CUTOFF 30 - &END NON_LOCAL - &END vdW_POTENTIAL + MAX_MEMORY 10 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-6 + &END SCREENING + &END HF + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL NON_LOCAL + &NON_LOCAL + CUTOFF 30 + KERNEL_FILE_NAME rVV10_kernel_table.dat + PARAMETERS 6.0 0.01 + TYPE RVV10 + VERBOSE_OUTPUT + &END NON_LOCAL + &END VDW_POTENTIAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &LINRES + EPS 1.e-10 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + PERIODIC_DIPOLE_OPERATOR F + &END POLAR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -92,21 +103,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .TRUE. - DEBUG_POLARIZABILITY .TRUE. - DE 0.0002 - EPS_NO_ERROR_CHECK 5.e-5 -&END - - diff --git a/tests/QS/regtest-debug-3/h2o_mgga_VV3_mixcl_admm.inp b/tests/QS/regtest-debug-3/h2o_mgga_VV3_mixcl_admm.inp index 970441be11..5bf56eaf1b 100644 --- a/tests/QS/regtest-debug-3/h2o_mgga_VV3_mixcl_admm.inp +++ b/tests/QS/regtest-debug-3/h2o_mgga_VV3_mixcl_admm.inp @@ -1,95 +1,106 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.0002 + DEBUG_DIPOLE .TRUE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + EPS_NO_ERROR_CHECK 5.e-5 +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &LINRES - PRECONDITIONER FULL_ALL - EPS 1.e-10 - &POLAR - DO_RAMAN T - PERIODIC_DIPOLE_OPERATOR F - &END - &END - &END &DFT BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM - &QS - METHOD GPW - EPS_DEFAULT 1.e-10 - &END QS &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC BECKE88X EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &EFIELD - &END + &END EFIELD + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + EPS_DEFAULT 1.e-10 + METHOD GPW + &END QS &SCF + EPS_SCF 1.0E-7 + MAX_SCF 100 SCF_GUESS RESTART &OT OFF - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 100 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC + &HF + FRACTION 1.000 + &INTERACTION_POTENTIAL + OMEGA 0.30 + POTENTIAL_TYPE MIX_CL + SCALE_COULOMB 0.15 + SCALE_LONGRANGE 0.85 + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 10 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-6 + &END SCREENING + &END HF + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL NON_LOCAL + &NON_LOCAL + CUTOFF 30 + KERNEL_FILE_NAME rVV10_kernel_table.dat + PARAMETERS 6.0 0.01 + TYPE RVV10 + VERBOSE_OUTPUT + &END NON_LOCAL + &END VDW_POTENTIAL &XC_FUNCTIONAL &HYB_MGGA_XC_WB97M_V &END HYB_MGGA_XC_WB97M_V &END XC_FUNCTIONAL - &HF - FRACTION 1.000 - &SCREENING - EPS_SCHWARZ 1.0E-6 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE MIX_CL - SCALE_COULOMB 0.15 - SCALE_LONGRANGE 0.85 - OMEGA 0.30 - &END - &MEMORY - MAX_MEMORY 10 - &END - &END - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL NON_LOCAL - &NON_LOCAL - TYPE RVV10 - PARAMETERS 6.0 0.01 - VERBOSE_OUTPUT - KERNEL_FILE_NAME rVV10_kernel_table.dat - CUTOFF 30 - &END NON_LOCAL - &END vdW_POTENTIAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &LINRES + EPS 1.e-10 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + PERIODIC_DIPOLE_OPERATOR F + &END POLAR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE BASIS_SET AUX_FIT FIT3 @@ -100,21 +111,9 @@ BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .TRUE. - DEBUG_POLARIZABILITY .TRUE. - DE 0.0002 - EPS_NO_ERROR_CHECK 5.e-5 -&END - - diff --git a/tests/QS/regtest-debug-3/h2o_pbe0.inp b/tests/QS/regtest-debug-3/h2o_pbe0.inp index 03c5a23b2b..f7b6afddea 100644 --- a/tests/QS/regtest-debug-3/h2o_pbe0.inp +++ b/tests/QS/regtest-debug-3/h2o_pbe0.inp @@ -1,68 +1,80 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + ### RUN_TYPE DEBUG + RUN_TYPE ENERGY_FORCE +&END GLOBAL + +&DEBUG + DE 0.002 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + EPS_NO_ERROR_CHECK 5.e-5 +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &LINRES - PRECONDITIONER FULL_ALL - EPS 1.e-10 - &POLAR - DO_RAMAN T - PERIODIC_DIPOLE_OPERATOR F - &END - &END - &END &DFT - &QS - METHOD GPW - EPS_DEFAULT 1.e-10 - &END QS + &EFIELD + &END EFIELD &MGRID CUTOFF 200 REL_CUTOFF 30 &END MGRID - &EFIELD - &END + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + EPS_DEFAULT 1.e-10 + METHOD GPW + &END QS &SCF + EPS_SCF 1.0E-5 + MAX_SCF 10 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-5 - &END - MAX_SCF 10 - EPS_SCF 1.0E-5 + EPS_SCF 1.0E-5 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &POISSON - POISSON_SOLVER MT - PERIODIC NONE - &END &END DFT + &PROPERTIES + &LINRES + EPS 1.e-10 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + PERIODIC_DIPOLE_OPERATOR F + &END POLAR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 5.0 5.0 5.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -71,22 +83,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole -### RUN_TYPE DEBUG - RUN_TYPE ENERGY_FORCE -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .TRUE. - DE 0.002 - EPS_NO_ERROR_CHECK 5.e-5 -&END - - diff --git a/tests/QS/regtest-debug-3/h2o_pbe0TC.inp b/tests/QS/regtest-debug-3/h2o_pbe0TC.inp index 547e8442f8..5d10d718be 100644 --- a/tests/QS/regtest-debug-3/h2o_pbe0TC.inp +++ b/tests/QS/regtest-debug-3/h2o_pbe0TC.inp @@ -1,81 +1,93 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + # RUN_TYPE DEBUG + RUN_TYPE ENERGY_FORCE +&END GLOBAL + +&DEBUG + DE 0.0002 + DEBUG_DIPOLE .TRUE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + EPS_NO_ERROR_CHECK 5.e-5 +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &LINRES - PRECONDITIONER FULL_ALL - EPS 1.e-10 - &POLAR - DO_RAMAN T - PERIODIC_DIPOLE_OPERATOR F - &END - &END - &END &DFT BASIS_SET_FILE_NAME BASIS_SET - &QS - METHOD GPW - EPS_DEFAULT 1.e-10 - &END QS &EFIELD - &END + &END EFIELD + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + EPS_DEFAULT 1.e-10 + METHOD GPW + &END QS &SCF + EPS_SCF 1.0E-7 + MAX_SCF 100 SCF_GUESS RESTART &OT OFF - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 100 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - T_C_G_DATA t_c_g.dat - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &LINRES + EPS 1.e-10 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + PERIODIC_DIPOLE_OPERATOR F + &END POLAR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -84,22 +96,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole -# RUN_TYPE DEBUG - RUN_TYPE ENERGY_FORCE -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .TRUE. - DEBUG_POLARIZABILITY .TRUE. - DE 0.0002 - EPS_NO_ERROR_CHECK 5.e-5 -&END - - diff --git a/tests/QS/regtest-debug-3/h2o_pbe0TC_LRC.inp b/tests/QS/regtest-debug-3/h2o_pbe0TC_LRC.inp index 0a00bfe833..b783d6a7ab 100644 --- a/tests/QS/regtest-debug-3/h2o_pbe0TC_LRC.inp +++ b/tests/QS/regtest-debug-3/h2o_pbe0TC_LRC.inp @@ -1,85 +1,96 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.0002 + DEBUG_DIPOLE .TRUE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + EPS_NO_ERROR_CHECK 5.e-5 +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &LINRES - PRECONDITIONER FULL_ALL - EPS 1.e-10 - &POLAR - DO_RAMAN T - PERIODIC_DIPOLE_OPERATOR F - &END - &END - &END &DFT BASIS_SET_FILE_NAME BASIS_SET - &QS - METHOD GPW - EPS_DEFAULT 1.e-10 - &END QS &EFIELD - &END + &END EFIELD + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + EPS_DEFAULT 1.e-10 + METHOD GPW + &END QS &SCF + EPS_SCF 1.0E-7 + MAX_SCF 100 SCF_GUESS RESTART &OT OFF - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 100 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &PBE_HOLE_T_C_LR - CUTOFF_RADIUS 2.0 - SCALE_X 0.25 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &PBE_HOLE_T_C_LR CUTOFF_RADIUS 2.0 - T_C_G_DATA t_c_g.dat - &END - FRACTION 0.25 - &END + SCALE_X 0.25 + &END PBE_HOLE_T_C_LR + &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &LINRES + EPS 1.e-10 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + PERIODIC_DIPOLE_OPERATOR F + &END POLAR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -88,21 +99,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .TRUE. - DEBUG_POLARIZABILITY .TRUE. - DE 0.0002 - EPS_NO_ERROR_CHECK 5.e-5 -&END - - diff --git a/tests/QS/regtest-debug-3/h2o_pbe0TC_LRC_admm.inp b/tests/QS/regtest-debug-3/h2o_pbe0TC_LRC_admm.inp index 0274f49a7d..5273132b2e 100644 --- a/tests/QS/regtest-debug-3/h2o_pbe0TC_LRC_admm.inp +++ b/tests/QS/regtest-debug-3/h2o_pbe0TC_LRC_admm.inp @@ -1,92 +1,103 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.0002 + DEBUG_DIPOLE .TRUE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + EPS_NO_ERROR_CHECK 5.e-5 +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &LINRES - PRECONDITIONER FULL_ALL - EPS 1.e-10 - &POLAR - DO_RAMAN T - PERIODIC_DIPOLE_OPERATOR F - &END - &END - &END &DFT BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM - &QS - METHOD GPW - EPS_DEFAULT 1.e-10 - &END QS &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC BECKE88X EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &EFIELD - &END + &END EFIELD + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + EPS_DEFAULT 1.e-10 + METHOD GPW + &END QS &SCF + EPS_SCF 1.0E-7 + MAX_SCF 100 SCF_GUESS RESTART &OT OFF - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 100 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &PBE_HOLE_T_C_LR - CUTOFF_RADIUS 2.0 - SCALE_X 0.25 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &PBE_HOLE_T_C_LR CUTOFF_RADIUS 2.0 - T_C_G_DATA t_c_g.dat - &END - FRACTION 0.25 - &END + SCALE_X 0.25 + &END PBE_HOLE_T_C_LR + &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &LINRES + EPS 1.e-10 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + PERIODIC_DIPOLE_OPERATOR F + &END POLAR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE BASIS_SET AUX_FIT FIT3 @@ -97,21 +108,9 @@ BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .TRUE. - DEBUG_POLARIZABILITY .TRUE. - DE 0.0002 - EPS_NO_ERROR_CHECK 5.e-5 -&END - - diff --git a/tests/QS/regtest-debug-3/h2o_pbe0TC_admm.inp b/tests/QS/regtest-debug-3/h2o_pbe0TC_admm.inp index 7fefbb3697..f0297a195a 100644 --- a/tests/QS/regtest-debug-3/h2o_pbe0TC_admm.inp +++ b/tests/QS/regtest-debug-3/h2o_pbe0TC_admm.inp @@ -1,91 +1,103 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE ENERGY_FORCE + ## RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.0002 + DEBUG_DIPOLE .TRUE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + EPS_NO_ERROR_CHECK 5.e-5 +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &LINRES - PRECONDITIONER FULL_ALL - EPS 1.e-5 - &POLAR - DO_RAMAN T - PERIODIC_DIPOLE_OPERATOR F - &END - &END - &END &DFT - &MGRID - CUTOFF 100 - &END BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM - &QS - METHOD GPW - EPS_DEFAULT 1.e-10 - &END QS &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC BECKE88X EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &EFIELD - &END + &END EFIELD + &MGRID + CUTOFF 100 + &END MGRID + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + EPS_DEFAULT 1.e-10 + METHOD GPW + &END QS &SCF + EPS_SCF 1.0E-6 + MAX_SCF 100 SCF_GUESS RESTART &OT OFF - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 100 - EPS_SCF 1.0E-6 + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - T_C_G_DATA t_c_g.dat - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &LINRES + EPS 1.e-5 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + PERIODIC_DIPOLE_OPERATOR F + &END POLAR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE BASIS_SET AUX_FIT FIT3 @@ -96,22 +108,9 @@ BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE ENERGY_FORCE -## RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .TRUE. - DEBUG_POLARIZABILITY .TRUE. - DE 0.0002 - EPS_NO_ERROR_CHECK 5.e-5 -&END - - diff --git a/tests/QS/regtest-debug-3/h2o_pbe0_admm.inp b/tests/QS/regtest-debug-3/h2o_pbe0_admm.inp index 4586ded64c..d21bf8759c 100644 --- a/tests/QS/regtest-debug-3/h2o_pbe0_admm.inp +++ b/tests/QS/regtest-debug-3/h2o_pbe0_admm.inp @@ -1,77 +1,89 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + ### RUN_TYPE DEBUG + RUN_TYPE ENERGY_FORCE +&END GLOBAL + +&DEBUG + DE 0.0002 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + EPS_NO_ERROR_CHECK 5.e-5 +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &LINRES - PRECONDITIONER FULL_ALL - EPS 1.e-10 - &POLAR - DO_RAMAN T - PERIODIC_DIPOLE_OPERATOR F - &END - &END - &END &DFT BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM - &QS - METHOD GPW - EPS_DEFAULT 1.e-10 - &END QS &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC BECKE88X EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD + &EFIELD + &END EFIELD &MGRID CUTOFF 150 REL_CUTOFF 30 &END MGRID - &EFIELD - &END + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + EPS_DEFAULT 1.e-10 + METHOD GPW + &END QS &SCF + EPS_SCF 1.0E-6 + MAX_SCF 100 SCF_GUESS ATOMIC &OT OFF - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 100 - EPS_SCF 1.0E-6 + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC - &XC_FUNCTIONAL PBE0 - &END XC_FUNCTIONAL &HF &SCREENING EPS_SCHWARZ 1.0E-10 - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &LINRES + EPS 1.e-10 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + PERIODIC_DIPOLE_OPERATOR F + &END POLAR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 5.0 5.0 5.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE BASIS_SET AUX_FIT FIT3 @@ -82,22 +94,9 @@ BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole -### RUN_TYPE DEBUG - RUN_TYPE ENERGY_FORCE -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .TRUE. - DE 0.0002 - EPS_NO_ERROR_CHECK 5.e-5 -&END - - diff --git a/tests/QS/regtest-debug-4/h2o_dip01.inp b/tests/QS/regtest-debug-4/h2o_dip01.inp index c37af5a9c8..5b6a6422db 100644 --- a/tests/QS/regtest-debug-4/h2o_dip01.inp +++ b/tests/QS/regtest-debug-4/h2o_dip01.inp @@ -1,60 +1,70 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.0002 + DEBUG_DIPOLE .TRUE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL NONE - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT + &EFIELD + &END EFIELD + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS METHOD GPW &END QS - &EFIELD - &END - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 50 EPS_SCF 1.0E-7 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL NONE + MAX_ITER 50 + NSTATES 1 + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -63,20 +73,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .TRUE. - DEBUG_POLARIZABILITY .FALSE. - DE 0.0002 -&END - - diff --git a/tests/QS/regtest-debug-4/h2o_dip02.inp b/tests/QS/regtest-debug-4/h2o_dip02.inp index 6ff3279766..143397f448 100644 --- a/tests/QS/regtest-debug-4/h2o_dip02.inp +++ b/tests/QS/regtest-debug-4/h2o_dip02.inp @@ -1,60 +1,62 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL NONE - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT + &EFIELD + &END EFIELD + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS METHOD GPW &END QS - &EFIELD - &END - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-8 - &END - MAX_SCF 50 EPS_SCF 1.0E-8 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-8 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL NONE + MAX_ITER 50 + NSTATES 1 + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -63,10 +65,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/QS/regtest-debug-4/h2o_dip03.inp b/tests/QS/regtest-debug-4/h2o_dip03.inp index b0e3ff0673..c9b885af1c 100644 --- a/tests/QS/regtest-debug-4/h2o_dip03.inp +++ b/tests/QS/regtest-debug-4/h2o_dip03.inp @@ -1,52 +1,54 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL NONE - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT + &EFIELD + &END EFIELD + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS METHOD GPW &END QS - &EFIELD - &END - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - MAX_SCF 50 EPS_SCF 1.0E-8 + MAX_SCF 50 + SCF_GUESS ATOMIC &END SCF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL NONE + MAX_ITER 50 + NSTATES 1 + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -55,10 +57,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/QS/regtest-debug-4/h2o_dip04.inp b/tests/QS/regtest-debug-4/h2o_dip04.inp index 9891558012..94db52fd90 100644 --- a/tests/QS/regtest-debug-4/h2o_dip04.inp +++ b/tests/QS/regtest-debug-4/h2o_dip04.inp @@ -1,60 +1,62 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL NONE - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT + &EFIELD + &END EFIELD + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS METHOD GPW &END QS - &EFIELD - &END - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 50 EPS_SCF 1.0E-7 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC - &XC_FUNCTIONAL PBE + &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL NONE + MAX_ITER 50 + NSTATES 1 + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -63,10 +65,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/QS/regtest-debug-4/h2o_dip05.inp b/tests/QS/regtest-debug-4/h2o_dip05.inp index 0c8cee2aed..887f110d44 100644 --- a/tests/QS/regtest-debug-4/h2o_dip05.inp +++ b/tests/QS/regtest-debug-4/h2o_dip05.inp @@ -1,64 +1,66 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL NONE - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT + &EFIELD + &END EFIELD + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS METHOD GPW &END QS - &EFIELD - &END - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 50 EPS_SCF 1.0E-7 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL NONE + MAX_ITER 50 + NSTATES 1 + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -67,11 +69,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE ENERGY_FORCE -&END GLOBAL - diff --git a/tests/QS/regtest-debug-4/h2o_dip06.inp b/tests/QS/regtest-debug-4/h2o_dip06.inp index fd60afaf13..5eb3ed70f4 100644 --- a/tests/QS/regtest-debug-4/h2o_dip06.inp +++ b/tests/QS/regtest-debug-4/h2o_dip06.inp @@ -1,17 +1,12 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL NONE - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT - &QS - METHOD GPW - &END QS BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM &AUXILIARY_DENSITY_MATRIX_METHOD @@ -19,54 +14,61 @@ EXCH_CORRECTION_FUNC BECKE88X EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &EFIELD - &END + &END EFIELD &EXCITED_STATES T - STATE 1 + STATE 1 &END EXCITED_STATES - &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END SCF - &XC - &XC_FUNCTIONAL PBE0 - &END XC_FUNCTIONAL - &END XC + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &PRINT &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + METHOD GPW + &END QS + &SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF + &END SCF + &XC + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL + &END XC &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL NONE + MAX_ITER 50 + NSTATES 1 + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE BASIS_SET AUX_FIT FIT3 @@ -77,10 +79,9 @@ BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/QS/regtest-debug-4/h2o_dip06a.inp b/tests/QS/regtest-debug-4/h2o_dip06a.inp index da4afad3d8..60a3d2f6e2 100644 --- a/tests/QS/regtest-debug-4/h2o_dip06a.inp +++ b/tests/QS/regtest-debug-4/h2o_dip06a.inp @@ -1,18 +1,12 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL NONE - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS T - &END TDDFPT - &END PROPERTIES &DFT - &QS - METHOD GPW - &END QS BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM &AUXILIARY_DENSITY_MATRIX_METHOD @@ -20,54 +14,62 @@ EXCH_CORRECTION_FUNC NONE EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &EFIELD - &END + &END EFIELD &EXCITED_STATES T - STATE 1 + STATE 1 &END EXCITED_STATES - &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END SCF - &XC - &XC_FUNCTIONAL PBE0 - &END XC_FUNCTIONAL - &END XC + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &PRINT &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + METHOD GPW + &END QS + &SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF + &END SCF + &XC + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL + &END XC &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL NONE + MAX_ITER 50 + NSTATES 1 + RKS_TRIPLETS T + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE BASIS_SET AUX_FIT FIT3 @@ -78,10 +80,9 @@ BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/QS/regtest-debug-4/h2o_dip07.inp b/tests/QS/regtest-debug-4/h2o_dip07.inp index f70b8d27c3..e13907a24f 100644 --- a/tests/QS/regtest-debug-4/h2o_dip07.inp +++ b/tests/QS/regtest-debug-4/h2o_dip07.inp @@ -1,64 +1,66 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &END XC - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT + &EFIELD + &END EFIELD + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS METHOD GPW &END QS - &EFIELD - &END - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-8 - &END - MAX_SCF 50 EPS_SCF 1.0E-8 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-8 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + &XC + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -67,10 +69,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/QS/regtest-debug-4/h2o_dip08.inp b/tests/QS/regtest-debug-4/h2o_dip08.inp index d1a9fe5205..f5bd9e2d26 100644 --- a/tests/QS/regtest-debug-4/h2o_dip08.inp +++ b/tests/QS/regtest-debug-4/h2o_dip08.inp @@ -1,64 +1,66 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &END XC - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT + &EFIELD + &END EFIELD + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS METHOD GPW &END QS - &EFIELD - &END - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 50 EPS_SCF 1.0E-7 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC - &XC_FUNCTIONAL PBE + &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + &XC + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -67,11 +69,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE ENERGY_FORCE -&END GLOBAL - diff --git a/tests/QS/regtest-debug-4/h2o_dip09.inp b/tests/QS/regtest-debug-4/h2o_dip09.inp index a312d4699e..2c2a368e01 100644 --- a/tests/QS/regtest-debug-4/h2o_dip09.inp +++ b/tests/QS/regtest-debug-4/h2o_dip09.inp @@ -1,68 +1,70 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &END XC - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT + &EFIELD + &END EFIELD + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS METHOD GPW &END QS - &EFIELD - &END - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 50 EPS_SCF 1.0E-7 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + &XC + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -71,11 +73,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE ENERGY_FORCE -&END GLOBAL - diff --git a/tests/QS/regtest-debug-4/h2o_dip10.inp b/tests/QS/regtest-debug-4/h2o_dip10.inp index a6cf114459..f48a758fe5 100644 --- a/tests/QS/regtest-debug-4/h2o_dip10.inp +++ b/tests/QS/regtest-debug-4/h2o_dip10.inp @@ -1,65 +1,67 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &END XC - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT LSD + &EFIELD + &END EFIELD + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS METHOD GPW &END QS - &EFIELD - &END - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 50 EPS_SCF 1.0E-7 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + &XC + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -68,11 +70,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE ENERGY_FORCE -&END GLOBAL - diff --git a/tests/QS/regtest-debug-4/h2o_dip11.inp b/tests/QS/regtest-debug-4/h2o_dip11.inp index 0f8128a99c..a80a071ec1 100644 --- a/tests/QS/regtest-debug-4/h2o_dip11.inp +++ b/tests/QS/regtest-debug-4/h2o_dip11.inp @@ -1,69 +1,71 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &END XC - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT LSD + &EFIELD + &END EFIELD + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS METHOD GPW &END QS - &EFIELD - &END - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + &XC + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -72,11 +74,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE ENERGY_FORCE -&END GLOBAL - diff --git a/tests/QS/regtest-debug-4/h2o_dip11b.inp b/tests/QS/regtest-debug-4/h2o_dip11b.inp index 3da39fff5f..3317efa21f 100644 --- a/tests/QS/regtest-debug-4/h2o_dip11b.inp +++ b/tests/QS/regtest-debug-4/h2o_dip11b.inp @@ -1,69 +1,71 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &END XC - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT LSD + &EFIELD + &END EFIELD + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS METHOD GPW &END QS - &EFIELD - &END - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + &XC + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -72,10 +74,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/QS/regtest-debug-4/h2o_dip12.inp b/tests/QS/regtest-debug-4/h2o_dip12.inp index 58b0bcaadb..596d37c8ce 100644 --- a/tests/QS/regtest-debug-4/h2o_dip12.inp +++ b/tests/QS/regtest-debug-4/h2o_dip12.inp @@ -1,22 +1,21 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.0002 + DEBUG_DIPOLE .TRUE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. + STOP_ON_MISMATCH .FALSE. +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - ADMM_KERNEL_CORRECTION_SYMMETRIC T - ADMM_KERNEL_XC_CORRECTION F - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-5 - &END TDDFPT - &END PROPERTIES &DFT - &MGRID - CUTOFF 100 - &END - &QS - METHOD GPW - &END QS BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM &AUXILIARY_DENSITY_MATRIX_METHOD @@ -24,54 +23,66 @@ EXCH_CORRECTION_FUNC PBEX EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &EFIELD - &END + &END EFIELD &EXCITED_STATES T - STATE 1 + STATE 1 &END EXCITED_STATES + &MGRID + CUTOFF 100 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 20 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 20 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + ADMM_KERNEL_CORRECTION_SYMMETRIC T + ADMM_KERNEL_XC_CORRECTION F + CONVERGENCE [eV] 1.0e-5 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET SZV-GTH-PADE BASIS_SET AUX_FIT FIT3 @@ -82,19 +93,9 @@ BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .TRUE. - DEBUG_POLARIZABILITY .FALSE. - DE 0.0002 - STOP_ON_MISMATCH .FALSE. -&END - diff --git a/tests/QS/regtest-debug-5/h2o_dip12.inp b/tests/QS/regtest-debug-5/h2o_dip12.inp index 6605fae92d..bfec765c29 100644 --- a/tests/QS/regtest-debug-5/h2o_dip12.inp +++ b/tests/QS/regtest-debug-5/h2o_dip12.inp @@ -1,64 +1,66 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &END XC - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT + &EFIELD + &END EFIELD + &EXCITED_STATES T + STATE 2 + &END EXCITED_STATES + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS METHOD GPW &END QS - &EFIELD - &END - &EXCITED_STATES T - STATE 2 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 50 EPS_SCF 1.0E-7 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 5 + &XC + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -67,11 +69,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE ENERGY_FORCE -&END GLOBAL - diff --git a/tests/QS/regtest-debug-5/h2o_dip13.inp b/tests/QS/regtest-debug-5/h2o_dip13.inp index 11bd5fbae6..1e76f69473 100644 --- a/tests/QS/regtest-debug-5/h2o_dip13.inp +++ b/tests/QS/regtest-debug-5/h2o_dip13.inp @@ -1,65 +1,67 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &END XC - RKS_TRIPLETS T - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT + &EFIELD + &END EFIELD + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS METHOD GPW &END QS - &EFIELD - &END - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-8 - &END - MAX_SCF 50 EPS_SCF 1.0E-8 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-8 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS T + &XC + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -68,11 +70,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE ENERGY_FORCE -&END GLOBAL - diff --git a/tests/QS/regtest-debug-5/h2o_dip13b.inp b/tests/QS/regtest-debug-5/h2o_dip13b.inp index 7921b870f5..f05c5b5be8 100644 --- a/tests/QS/regtest-debug-5/h2o_dip13b.inp +++ b/tests/QS/regtest-debug-5/h2o_dip13b.inp @@ -1,65 +1,67 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - RKS_TRIPLETS T - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT + &EFIELD + &END EFIELD + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS METHOD GPW &END QS - &EFIELD - &END - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS T + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -68,11 +70,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE ENERGY_FORCE -&END GLOBAL - diff --git a/tests/QS/regtest-debug-5/h2o_dip13c.inp b/tests/QS/regtest-debug-5/h2o_dip13c.inp index d00ceed22e..bb0e74f3c5 100644 --- a/tests/QS/regtest-debug-5/h2o_dip13c.inp +++ b/tests/QS/regtest-debug-5/h2o_dip13c.inp @@ -1,65 +1,67 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - RKS_TRIPLETS T - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT + &EFIELD + &END EFIELD + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS METHOD GPW &END QS - &EFIELD - &END - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-8 - &END - MAX_SCF 50 EPS_SCF 1.0E-8 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-8 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS T + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -68,11 +70,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE ENERGY_FORCE -&END GLOBAL - diff --git a/tests/QS/regtest-debug-5/h2o_dip14.inp b/tests/QS/regtest-debug-5/h2o_dip14.inp index e3f4c59e00..4196b3842a 100644 --- a/tests/QS/regtest-debug-5/h2o_dip14.inp +++ b/tests/QS/regtest-debug-5/h2o_dip14.inp @@ -1,64 +1,66 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &END XC - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT LSD + &EFIELD + &END EFIELD + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS METHOD GPW &END QS - &EFIELD - &END - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 10 EPS_SCF 1.0E-6 + MAX_SCF 10 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 5 + &XC + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 0.000000 0.990000 + O 0.000000 0.000000 0.000000 + H 0.000000 0.000000 0.990000 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -67,10 +69,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/QS/regtest-debug-5/h2o_dip15.inp b/tests/QS/regtest-debug-5/h2o_dip15.inp index 58dfd5d686..9c527e26c6 100644 --- a/tests/QS/regtest-debug-5/h2o_dip15.inp +++ b/tests/QS/regtest-debug-5/h2o_dip15.inp @@ -1,64 +1,66 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT + &EFIELD + &END EFIELD + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS METHOD GPW &END QS - &EFIELD - &END - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-8 - &END - MAX_SCF 50 EPS_SCF 1.0E-8 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-8 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 5 + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -67,11 +69,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE ENERGY_FORCE -&END GLOBAL - diff --git a/tests/QS/regtest-debug-5/h2o_dip15b.inp b/tests/QS/regtest-debug-5/h2o_dip15b.inp index bf832237fc..5acd1e8090 100644 --- a/tests/QS/regtest-debug-5/h2o_dip15b.inp +++ b/tests/QS/regtest-debug-5/h2o_dip15b.inp @@ -1,65 +1,67 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT + LSD + &EFIELD + &END EFIELD + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS METHOD GPW &END QS - LSD - &EFIELD - &END - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 5 + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -68,12 +70,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE ENERGY_FORCE -&END GLOBAL - - diff --git a/tests/QS/regtest-debug-5/h2o_dip16.inp b/tests/QS/regtest-debug-5/h2o_dip16.inp index 4e7f0d5d6c..06b295ea4f 100644 --- a/tests/QS/regtest-debug-5/h2o_dip16.inp +++ b/tests/QS/regtest-debug-5/h2o_dip16.inp @@ -1,64 +1,66 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT + &EFIELD + &END EFIELD + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS METHOD GPW &END QS - &EFIELD - &END - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 50 EPS_SCF 1.0E-7 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -67,11 +69,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE ENERGY_FORCE -&END GLOBAL - diff --git a/tests/QS/regtest-debug-5/h2o_dip16b.inp b/tests/QS/regtest-debug-5/h2o_dip16b.inp index c127ddea75..fe671cb80f 100644 --- a/tests/QS/regtest-debug-5/h2o_dip16b.inp +++ b/tests/QS/regtest-debug-5/h2o_dip16b.inp @@ -1,65 +1,67 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT + LSD + &EFIELD + &END EFIELD + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS METHOD GPW &END QS - LSD - &EFIELD - &END - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -68,11 +70,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE ENERGY_FORCE -&END GLOBAL - diff --git a/tests/QS/regtest-debug-5/h2o_dip17.inp b/tests/QS/regtest-debug-5/h2o_dip17.inp index d6d20bb354..af08f7d1d0 100644 --- a/tests/QS/regtest-debug-5/h2o_dip17.inp +++ b/tests/QS/regtest-debug-5/h2o_dip17.inp @@ -1,68 +1,70 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT + &EFIELD + &END EFIELD + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS METHOD GPW &END QS - &EFIELD - &END - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 50 EPS_SCF 1.0E-7 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -71,11 +73,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE ENERGY_FORCE -&END GLOBAL - diff --git a/tests/QS/regtest-debug-5/h2o_dip18.inp b/tests/QS/regtest-debug-5/h2o_dip18.inp index 411e96bb56..c3a7fbe4eb 100644 --- a/tests/QS/regtest-debug-5/h2o_dip18.inp +++ b/tests/QS/regtest-debug-5/h2o_dip18.inp @@ -1,64 +1,66 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT + &EFIELD + &END EFIELD + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS METHOD GPW &END QS - &EFIELD - &END - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -67,11 +69,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE ENERGY_FORCE -&END GLOBAL - diff --git a/tests/QS/regtest-debug-5/h2o_dip19.inp b/tests/QS/regtest-debug-5/h2o_dip19.inp index ce31aa5080..132dcfd6b0 100644 --- a/tests/QS/regtest-debug-5/h2o_dip19.inp +++ b/tests/QS/regtest-debug-5/h2o_dip19.inp @@ -1,64 +1,66 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT + &EFIELD + &END EFIELD + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS METHOD GPW &END QS - &EFIELD - &END - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 5 + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -67,12 +69,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE ENERGY_FORCE -&END GLOBAL - - diff --git a/tests/QS/regtest-debug-5/h2o_dip20.inp b/tests/QS/regtest-debug-5/h2o_dip20.inp index f1d1b2e234..c43ef2f267 100644 --- a/tests/QS/regtest-debug-5/h2o_dip20.inp +++ b/tests/QS/regtest-debug-5/h2o_dip20.inp @@ -1,64 +1,66 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.0 - DO_EXCHANGE F - &END sTDA - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT + &EFIELD + &END EFIELD + &EXCITED_STATES T + STATE 2 + &END EXCITED_STATES + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS METHOD GPW &END QS - &EFIELD - &END - &EXCITED_STATES T - STATE 2 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-8 - &END - MAX_SCF 50 EPS_SCF 1.0E-8 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-8 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL sTDA + MAX_ITER 50 + NSTATES 5 + &STDA + DO_EXCHANGE F + FRACTION 0.0 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -67,11 +69,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE ENERGY_FORCE -&END GLOBAL - diff --git a/tests/QS/regtest-debug-5/h2o_dip21.inp b/tests/QS/regtest-debug-5/h2o_dip21.inp index 6b1dbde8cb..7c79c193ca 100644 --- a/tests/QS/regtest-debug-5/h2o_dip21.inp +++ b/tests/QS/regtest-debug-5/h2o_dip21.inp @@ -1,64 +1,66 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.0 - DO_EXCHANGE F - &END sTDA - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT + &EFIELD + &END EFIELD + &EXCITED_STATES T + STATE 2 + &END EXCITED_STATES + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS METHOD GPW &END QS - &EFIELD - &END - &EXCITED_STATES T - STATE 2 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 50 EPS_SCF 1.0E-7 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL sTDA + MAX_ITER 50 + NSTATES 5 + &STDA + DO_EXCHANGE F + FRACTION 0.0 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -67,11 +69,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE ENERGY_FORCE -&END GLOBAL - diff --git a/tests/QS/regtest-debug-5/h2o_dip22.inp b/tests/QS/regtest-debug-5/h2o_dip22.inp index c73e6931db..b641734f54 100644 --- a/tests/QS/regtest-debug-5/h2o_dip22.inp +++ b/tests/QS/regtest-debug-5/h2o_dip22.inp @@ -1,68 +1,70 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.0 - DO_EXCHANGE F - &END sTDA - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT + &EFIELD + &END EFIELD + &EXCITED_STATES T + STATE 2 + &END EXCITED_STATES + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS METHOD GPW &END QS - &EFIELD - &END - &EXCITED_STATES T - STATE 2 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 50 EPS_SCF 1.0E-7 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL sTDA + MAX_ITER 50 + NSTATES 5 + &STDA + DO_EXCHANGE F + FRACTION 0.0 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -71,11 +73,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE ENERGY_FORCE -&END GLOBAL - diff --git a/tests/QS/regtest-debug-5/h2o_dip23.inp b/tests/QS/regtest-debug-5/h2o_dip23.inp index dff3f5d3c7..72335eb022 100644 --- a/tests/QS/regtest-debug-5/h2o_dip23.inp +++ b/tests/QS/regtest-debug-5/h2o_dip23.inp @@ -1,63 +1,65 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.5 - &END sTDA - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT + &EFIELD + &END EFIELD + &EXCITED_STATES T + STATE 2 + &END EXCITED_STATES + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS METHOD GPW &END QS - &EFIELD - &END - &EXCITED_STATES T - STATE 2 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-8 - &END - MAX_SCF 50 EPS_SCF 1.0E-8 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-8 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL sTDA + MAX_ITER 50 + NSTATES 5 + &STDA + FRACTION 0.5 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -66,10 +68,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/QS/regtest-debug-5/h2o_dip24.inp b/tests/QS/regtest-debug-5/h2o_dip24.inp index c1e5b8e7b7..48ae782a31 100644 --- a/tests/QS/regtest-debug-5/h2o_dip24.inp +++ b/tests/QS/regtest-debug-5/h2o_dip24.inp @@ -1,72 +1,84 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE ENERGY_FORCE + ## RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.002 + DEBUG_DIPOLE .TRUE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.25 - &END sTDA - NSTATES 4 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT LSD + &EFIELD + &END EFIELD + &EXCITED_STATES T + STATE 2 + &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &END POISSON + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS METHOD GPW &END QS - &EFIELD - &END - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &EXCITED_STATES T - STATE 2 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-8 - &END - MAX_SCF 50 EPS_SCF 1.0E-8 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-8 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &END - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL sTDA + MAX_ITER 50 + NSTATES 4 + &STDA + FRACTION 0.25 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 5.0 5.0 5.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -75,20 +87,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE ENERGY_FORCE -## RUN_TYPE DEBUG -&END GLOBAL -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .TRUE. - DEBUG_POLARIZABILITY .FALSE. - STOP_ON_MISMATCH T - DE 0.002 -&END DEBUG - diff --git a/tests/QS/regtest-debug-5/h2o_dip25.inp b/tests/QS/regtest-debug-5/h2o_dip25.inp index 0ff675d339..827319bf8d 100644 --- a/tests/QS/regtest-debug-5/h2o_dip25.inp +++ b/tests/QS/regtest-debug-5/h2o_dip25.inp @@ -1,65 +1,67 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - RKS_TRIPLETS T - &sTDA - FRACTION 0.0 - DO_EXCHANGE F - &END sTDA - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT + &EFIELD + &END EFIELD + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS METHOD GPW &END QS - &EFIELD - &END - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-8 - &END - MAX_SCF 50 EPS_SCF 1.0E-8 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-8 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL sTDA + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS T + &STDA + DO_EXCHANGE F + FRACTION 0.0 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -68,11 +70,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE ENERGY_FORCE -&END GLOBAL - diff --git a/tests/QS/regtest-debug-5/h2o_dip26.inp b/tests/QS/regtest-debug-5/h2o_dip26.inp index 4ea46531f5..e32e36ac47 100644 --- a/tests/QS/regtest-debug-5/h2o_dip26.inp +++ b/tests/QS/regtest-debug-5/h2o_dip26.inp @@ -1,43 +1,57 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ec_dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.0002 + DEBUG_DIPOLE .TRUE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. +&END DEBUG + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS + &EFIELD + &END EFIELD + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL HARRIS + HARRIS_BASIS HARRIS + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &XC + &XC_FUNCTIONAL + &PADE + &END PADE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &QS METHOD GPW &END QS - &EFIELD - &END - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL HARRIS - HARRIS_BASIS HARRIS - &XC - &XC_FUNCTIONAL - &PADE - &END - &END - &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &END ENERGY_CORRECTION &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-8 - &END - MAX_SCF 10 EPS_SCF 1.0E-8 + MAX_SCF 10 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-8 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC - &XC_FUNCTIONAL PADE + &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT @@ -45,16 +59,12 @@ &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH BASIS_SET HARRIS TZVP-GTH @@ -65,20 +75,9 @@ BASIS_SET HARRIS TZV2P-GTH POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ec_dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .TRUE. - DEBUG_POLARIZABILITY .FALSE. - DE 0.0002 -&END - - diff --git a/tests/QS/regtest-debug-5/h2o_dip27.inp b/tests/QS/regtest-debug-5/h2o_dip27.inp index 606fb7fb14..034bdc7dac 100644 --- a/tests/QS/regtest-debug-5/h2o_dip27.inp +++ b/tests/QS/regtest-debug-5/h2o_dip27.inp @@ -1,43 +1,57 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ec_dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.0002 + DEBUG_DIPOLE .TRUE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. +&END DEBUG + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - &QS - METHOD GPW - &END QS &EFIELD - &END - &MGRID - CUTOFF 200 - &END MGRID + &END EFIELD &ENERGY_CORRECTION ENERGY_FUNCTIONAL HARRIS HARRIS_BASIS ORBITAL - &XC - &XC_FUNCTIONAL - &PADE - &END - &END - &END XC &PRINT &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &XC + &XC_FUNCTIONAL + &PADE + &END PADE + &END XC_FUNCTIONAL + &END XC &END ENERGY_CORRECTION + &MGRID + CUTOFF 200 + &END MGRID + &QS + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 10 EPS_SCF 1.0E-7 + MAX_SCF 10 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE @@ -48,16 +62,12 @@ &CELL ABC [angstrom] 5.0 5.0 5.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH POTENTIAL GTH-PADE-q1 @@ -66,20 +76,9 @@ BASIS_SET DZVP-GTH POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ec_dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .TRUE. - DEBUG_POLARIZABILITY .FALSE. - DE 0.0002 -&END - - diff --git a/tests/QS/regtest-debug-5/h2o_dip28.inp b/tests/QS/regtest-debug-5/h2o_dip28.inp index 864941c176..7508f36cd0 100644 --- a/tests/QS/regtest-debug-5/h2o_dip28.inp +++ b/tests/QS/regtest-debug-5/h2o_dip28.inp @@ -1,45 +1,59 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ec_dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.0002 + DEBUG_DIPOLE .TRUE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. +&END DEBUG + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - &QS - METHOD GPW - &END QS &EFIELD - &END + &END EFIELD &ENERGY_CORRECTION ENERGY_FUNCTIONAL HARRIS HARRIS_BASIS HARRIS - &XC - &XC_FUNCTIONAL - &PADE - &END - &END - &END XC &PRINT &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &XC + &XC_FUNCTIONAL + &PADE + &END PADE + &END XC_FUNCTIONAL + &END XC &END ENERGY_CORRECTION + &QS + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-8 - &END - MAX_SCF 10 EPS_SCF 1.0E-8 + MAX_SCF 10 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-8 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC - &XC_FUNCTIONAL - &XALPHA - &END + &XC_FUNCTIONAL + &XALPHA + &END XALPHA &END XC_FUNCTIONAL &END XC &END DFT @@ -47,16 +61,12 @@ &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH BASIS_SET HARRIS DZVP-GTH @@ -67,20 +77,9 @@ BASIS_SET HARRIS DZVP-GTH POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ec_dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .TRUE. - DEBUG_POLARIZABILITY .FALSE. - DE 0.0002 -&END - - diff --git a/tests/QS/regtest-debug-5/h2o_dip29.inp b/tests/QS/regtest-debug-5/h2o_dip29.inp index 6f42d56698..f3100d2bac 100644 --- a/tests/QS/regtest-debug-5/h2o_dip29.inp +++ b/tests/QS/regtest-debug-5/h2o_dip29.inp @@ -1,49 +1,63 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ec_dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.0002 + DEBUG_DIPOLE .TRUE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. +&END DEBUG + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - &QS - METHOD GPW - &END QS &EFIELD - &END + &END EFIELD &ENERGY_CORRECTION ENERGY_FUNCTIONAL HARRIS HARRIS_BASIS HARRIS - &XC - &XC_FUNCTIONAL - &PADE - &END - &END - &END XC - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - EPS 1.E-5 - EPS_FILTER 1.E-6 - &END &PRINT &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &RESPONSE_SOLVER + EPS 1.E-5 + EPS_FILTER 1.E-6 + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL + &PADE + &END PADE + &END XC_FUNCTIONAL + &END XC &END ENERGY_CORRECTION + &QS + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-8 - &END - MAX_SCF 10 EPS_SCF 1.0E-8 + MAX_SCF 10 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-8 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC - &XC_FUNCTIONAL PBE0 + &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC &END DFT @@ -51,16 +65,12 @@ &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE BASIS_SET HARRIS DZVP-GTH-PADE @@ -71,20 +81,9 @@ BASIS_SET HARRIS DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ec_dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .TRUE. - DEBUG_POLARIZABILITY .FALSE. - DE 0.0002 -&END - - diff --git a/tests/QS/regtest-debug-5/h2o_dip30.inp b/tests/QS/regtest-debug-5/h2o_dip30.inp index 8499144e83..1d5ed33f72 100644 --- a/tests/QS/regtest-debug-5/h2o_dip30.inp +++ b/tests/QS/regtest-debug-5/h2o_dip30.inp @@ -1,49 +1,63 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ec_dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.0002 + DEBUG_DIPOLE .TRUE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. +&END DEBUG + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - &QS - METHOD GPW - &END QS &EFIELD - &END + &END EFIELD &ENERGY_CORRECTION ENERGY_FUNCTIONAL HARRIS HARRIS_BASIS HARRIS - &XC - &XC_FUNCTIONAL - &PBE - &END - &END - &END XC - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - EPS 1.E-5 - EPS_FILTER 1.E-6 - &END &PRINT &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &RESPONSE_SOLVER + EPS 1.E-5 + EPS_FILTER 1.E-6 + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL + &PBE + &END PBE + &END XC_FUNCTIONAL + &END XC &END ENERGY_CORRECTION + &QS + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-8 - &END - MAX_SCF 10 EPS_SCF 1.0E-8 + MAX_SCF 10 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-8 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC - &XC_FUNCTIONAL PADE + &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT @@ -51,16 +65,12 @@ &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE BASIS_SET HARRIS DZVP-GTH-PADE @@ -71,20 +81,9 @@ BASIS_SET HARRIS DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ec_dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .TRUE. - DEBUG_POLARIZABILITY .FALSE. - DE 0.0002 -&END - - diff --git a/tests/QS/regtest-debug-5/h2o_dip31.inp b/tests/QS/regtest-debug-5/h2o_dip31.inp index 589fafe124..385541b7a1 100644 --- a/tests/QS/regtest-debug-5/h2o_dip31.inp +++ b/tests/QS/regtest-debug-5/h2o_dip31.inp @@ -1,71 +1,81 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ec_dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.0002 + DEBUG_DIPOLE .TRUE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. +&END DEBUG + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - &QS - METHOD GPW - &END QS &EFIELD - &END + &END EFIELD &ENERGY_CORRECTION ENERGY_FUNCTIONAL HARRIS HARRIS_BASIS HARRIS + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &RESPONSE_SOLVER + EPS 1.E-5 + EPS_FILTER 1.E-6 + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER &XC &XC_FUNCTIONAL - &PADE - &END - &END + &PADE + &END PADE + &END XC_FUNCTIONAL &END XC - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - EPS 1.E-5 - EPS_FILTER 1.E-6 - &END - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END ENERGY_CORRECTION + &QS + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-8 - &END - MAX_SCF 10 EPS_SCF 1.0E-8 + MAX_SCF 10 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-8 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF &SCREENING EPS_SCHWARZ 1.0E-14 - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE BASIS_SET HARRIS DZVP-GTH-PADE @@ -76,20 +86,9 @@ BASIS_SET HARRIS DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ec_dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .TRUE. - DEBUG_POLARIZABILITY .FALSE. - DE 0.0002 -&END - - diff --git a/tests/QS/regtest-debug-5/h2o_dip32.inp b/tests/QS/regtest-debug-5/h2o_dip32.inp index 506487d615..ad3e31e7b0 100644 --- a/tests/QS/regtest-debug-5/h2o_dip32.inp +++ b/tests/QS/regtest-debug-5/h2o_dip32.inp @@ -1,43 +1,57 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT ec_dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.0002 + DEBUG_DIPOLE .TRUE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. +&END DEBUG + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - &QS - METHOD GPW - &END QS &EFIELD - &END - &MGRID - CUTOFF 200 - &END MGRID + &END EFIELD &ENERGY_CORRECTION ENERGY_FUNCTIONAL HARRIS HARRIS_BASIS HARRIS - &XC - &XC_FUNCTIONAL - &PBE - &END - &END - &END XC &PRINT &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &XC + &XC_FUNCTIONAL + &PBE + &END PBE + &END XC_FUNCTIONAL + &END XC &END ENERGY_CORRECTION + &MGRID + CUTOFF 200 + &END MGRID + &QS + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 10 EPS_SCF 1.0E-7 + MAX_SCF 10 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE @@ -48,16 +62,12 @@ &CELL ABC [angstrom] 5.0 5.0 5.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET SZV-GTH BASIS_SET HARRIS TZVP-GTH @@ -68,20 +78,9 @@ BASIS_SET HARRIS TZV2P-GTH POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL MEDIUM - PROJECT ec_dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .TRUE. - DEBUG_POLARIZABILITY .FALSE. - DE 0.0002 -&END - - diff --git a/tests/QS/regtest-debug-5/h2o_dip33.inp b/tests/QS/regtest-debug-5/h2o_dip33.inp index e5d4874665..3656ff9a9e 100644 --- a/tests/QS/regtest-debug-5/h2o_dip33.inp +++ b/tests/QS/regtest-debug-5/h2o_dip33.inp @@ -1,49 +1,63 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ec_dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.0002 + DEBUG_DIPOLE .TRUE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. +&END DEBUG + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET + &EFIELD + &END EFIELD + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL HARRIS + HARRIS_BASIS HARRIS + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &RESPONSE_SOLVER + EPS 1.E-5 + EPS_FILTER 1.E-6 + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL + &PBE + &END PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &QS METHOD GPW &END QS - &EFIELD - &END - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL HARRIS - HARRIS_BASIS HARRIS - &XC - &XC_FUNCTIONAL - &PBE - &END - &END - &END XC - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - EPS 1.E-5 - EPS_FILTER 1.E-6 - &END - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &END ENERGY_CORRECTION &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-8 - &END - MAX_SCF 10 EPS_SCF 1.0E-8 + MAX_SCF 10 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-8 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC - &XC_FUNCTIONAL PBE0 + &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC &END DFT @@ -51,16 +65,12 @@ &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE BASIS_SET HARRIS DZVP-GTH-PADE @@ -71,20 +81,9 @@ BASIS_SET HARRIS DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ec_dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .TRUE. - DEBUG_POLARIZABILITY .FALSE. - DE 0.0002 -&END - - diff --git a/tests/QS/regtest-debug-5/h2o_dip34.inp b/tests/QS/regtest-debug-5/h2o_dip34.inp index 4d47b13971..3e45c91b17 100644 --- a/tests/QS/regtest-debug-5/h2o_dip34.inp +++ b/tests/QS/regtest-debug-5/h2o_dip34.inp @@ -1,57 +1,71 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ec_dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.0002 + DEBUG_DIPOLE .TRUE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. +&END DEBUG + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM POTENTIAL_FILE_NAME GTH_POTENTIALS - &QS - METHOD GPW - &END QS &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC NONE EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &EFIELD - &END + &END EFIELD &ENERGY_CORRECTION ENERGY_FUNCTIONAL HARRIS HARRIS_BASIS HARRIS - &XC - &XC_FUNCTIONAL - &PBE - &END - &END - &END XC - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - EPS 1.E-5 - EPS_FILTER 1.E-6 - &END &PRINT &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &RESPONSE_SOLVER + EPS 1.E-5 + EPS_FILTER 1.E-6 + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL + &PBE + &END PBE + &END XC_FUNCTIONAL + &END XC &END ENERGY_CORRECTION + &QS + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-8 - &END - MAX_SCF 10 EPS_SCF 1.0E-8 + MAX_SCF 10 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-8 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC - &XC_FUNCTIONAL PBE0 + &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC &END DFT @@ -59,16 +73,12 @@ &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE BASIS_SET HARRIS DZVP-GTH-PADE @@ -81,20 +91,9 @@ BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ec_dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .TRUE. - DEBUG_POLARIZABILITY .FALSE. - DE 0.0002 -&END - - diff --git a/tests/QS/regtest-debug-5/h2o_dip35.inp b/tests/QS/regtest-debug-5/h2o_dip35.inp index 629367c429..4d83584a06 100644 --- a/tests/QS/regtest-debug-5/h2o_dip35.inp +++ b/tests/QS/regtest-debug-5/h2o_dip35.inp @@ -1,66 +1,68 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ec_dipole + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT + &EFIELD + &END EFIELD + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS METHOD GPW &END QS - &EFIELD - &END - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 50 EPS_SCF 1.0E-7 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC + &HF + &END HF &XC_FUNCTIONAL NONE &END XC_FUNCTIONAL - &HF - &END &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -69,11 +71,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - -&GLOBAL - PRINT_LEVEL LOW - PROJECT ec_dipole - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/QS/regtest-debug-5/h2o_dip36.inp b/tests/QS/regtest-debug-5/h2o_dip36.inp index 0058b5607c..e0b70dd681 100644 --- a/tests/QS/regtest-debug-5/h2o_dip36.inp +++ b/tests/QS/regtest-debug-5/h2o_dip36.inp @@ -1,67 +1,69 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ec_dipole + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - NSTATES 2 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT LSD + &EFIELD + &END EFIELD + &EXCITED_STATES T + STATE 2 + &END EXCITED_STATES + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS METHOD GPW &END QS - &EFIELD - &END - &EXCITED_STATES T - STATE 2 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 50 EPS_SCF 1.0E-7 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC + &HF + &END HF &XC_FUNCTIONAL NONE &END XC_FUNCTIONAL - &HF - &END &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 2 + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -70,11 +72,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - -&GLOBAL - PRINT_LEVEL LOW - PROJECT ec_dipole - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/QS/regtest-debug-5/h2o_dip37.inp b/tests/QS/regtest-debug-5/h2o_dip37.inp index 1ec38442de..e300cbc77e 100644 --- a/tests/QS/regtest-debug-5/h2o_dip37.inp +++ b/tests/QS/regtest-debug-5/h2o_dip37.inp @@ -1,73 +1,75 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_dipole + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM POTENTIAL_FILE_NAME GTH_POTENTIALS - &QS - METHOD GPW - &END QS &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC NONE EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &EFIELD - &END + &END EFIELD &EXCITED_STATES T - STATE 1 + STATE 1 &END EXCITED_STATES - &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END SCF - &XC - &XC_FUNCTIONAL PBE0 - &END XC_FUNCTIONAL - &END XC + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &PRINT &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + METHOD GPW + &END QS + &SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF + &END SCF + &XC + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL + &END XC &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE BASIS_SET AUX_FIT FIT3 @@ -78,10 +80,9 @@ BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT td_dipole - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/QS/regtest-debug-5/h2o_dip38.inp b/tests/QS/regtest-debug-5/h2o_dip38.inp index 6ff6b3a648..eb9f5e0c75 100644 --- a/tests/QS/regtest-debug-5/h2o_dip38.inp +++ b/tests/QS/regtest-debug-5/h2o_dip38.inp @@ -1,77 +1,87 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.001 + DEBUG_DIPOLE .TRUE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - ADMM_KERNEL_CORRECTION_SYMMETRIC - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 200 - &END MGRID - &QS - METHOD GPW - &END QS &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC DEFAULT EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &EFIELD - &END + &END EFIELD &EXCITED_STATES T - STATE 1 + STATE 1 &END EXCITED_STATES - &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END SCF - &XC - &XC_FUNCTIONAL PBE0 - &END XC_FUNCTIONAL - &END XC + &MGRID + CUTOFF 200 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &PRINT &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + METHOD GPW + &END QS + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF + &END SCF + &XC + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL + &END XC &END DFT + &PROPERTIES + &TDDFPT + ADMM_KERNEL_CORRECTION_SYMMETRIC + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE BASIS_SET AUX_FIT FIT3 @@ -82,20 +92,9 @@ BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT td_dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .TRUE. - DEBUG_POLARIZABILITY .FALSE. - DE 0.001 -&END - - diff --git a/tests/QS/regtest-debug-6/ch2o_dip44.inp b/tests/QS/regtest-debug-6/ch2o_dip44.inp index 559f4c9457..a0280e6517 100644 --- a/tests/QS/regtest-debug-6/ch2o_dip44.inp +++ b/tests/QS/regtest-debug-6/ch2o_dip44.inp @@ -1,73 +1,84 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_DIPOLE_DIRS Z + DE 0.001 + DEBUG_DIPOLE .TRUE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - NSTATES 1 - MAX_ITER 50 - EV_SHIFT 6.0 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &EFIELD + &END EFIELD + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 200 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS - METHOD GAPW EPS_DEFAULT 1.E-14 + METHOD GAPW &END QS - &EFIELD - &END - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF + EPS_SCF 1.0E-7 + MAX_SCF 20 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - STEPSIZE 0.1 - &END + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + STEPSIZE 0.1 + &END OT &OUTER_SCF - MAX_SCF 20 - EPS_SCF 1.0E-7 - &END - MAX_SCF 20 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 20 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + EV_SHIFT 6.0 + KERNEL sTDA + MAX_ITER 50 + NSTATES 1 + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 5.0 5.0 5.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.094933 -0.000368 0.895642 - C -0.031077 -0.000121 -0.307326 - H -0.090437 0.947608 -0.895642 - H -0.094933 -0.947608 -0.895562 + O 0.094933 -0.000368 0.895642 + C -0.031077 -0.000121 -0.307326 + H -0.090437 0.947608 -0.895642 + H -0.094933 -0.947608 -0.895562 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -80,21 +91,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT td_dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .TRUE. - CHECK_DIPOLE_DIRS Z - DEBUG_POLARIZABILITY .FALSE. - DE 0.001 -&END - - diff --git a/tests/QS/regtest-debug-6/ch2o_dip45.inp b/tests/QS/regtest-debug-6/ch2o_dip45.inp index 46f832e957..989e89fe1c 100644 --- a/tests/QS/regtest-debug-6/ch2o_dip45.inp +++ b/tests/QS/regtest-debug-6/ch2o_dip45.inp @@ -1,77 +1,88 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_DIPOLE_DIRS Z + DE 0.001 + DEBUG_DIPOLE .TRUE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &EFIELD + &END EFIELD + &EXCITED_STATES T + DEBUG_FORCES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 250 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS - METHOD GAPW EPS_DEFAULT 1.E-14 + METHOD GAPW &END QS - &EFIELD - &END - &EXCITED_STATES T - STATE 1 - DEBUG_FORCES T - &END EXCITED_STATES &SCF + EPS_SCF 1.0E-7 + MAX_SCF 20 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - STEPSIZE 0.1 - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + STEPSIZE 0.1 + &END OT &OUTER_SCF - MAX_SCF 20 - EPS_SCF 1.0E-7 - &END - MAX_SCF 20 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 20 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.895642 - C 0.000000 0.000000 -0.307326 - H 0.000000 0.947608 -0.895642 - H 0.000000 -0.947608 -0.895562 + O 0.000000 0.000000 0.895642 + C 0.000000 0.000000 -0.307326 + H 0.000000 0.947608 -0.895642 + H 0.000000 -0.947608 -0.895562 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -84,21 +95,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT td_dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .TRUE. - CHECK_DIPOLE_DIRS Z - DEBUG_POLARIZABILITY .FALSE. - DE 0.001 -&END - - diff --git a/tests/QS/regtest-debug-6/ch2o_dip46.inp b/tests/QS/regtest-debug-6/ch2o_dip46.inp index b3af16713c..8199641d58 100644 --- a/tests/QS/regtest-debug-6/ch2o_dip46.inp +++ b/tests/QS/regtest-debug-6/ch2o_dip46.inp @@ -1,73 +1,84 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_DIPOLE_DIRS Z + DE 0.001 + DEBUG_DIPOLE .TRUE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &EFIELD + &END EFIELD + &EXCITED_STATES T + DEBUG_FORCES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 250 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS - METHOD GAPW EPS_DEFAULT 1.E-14 + METHOD GAPW &END QS - &EFIELD - &END - &EXCITED_STATES T - STATE 1 - DEBUG_FORCES T - &END EXCITED_STATES &SCF + EPS_SCF 1.0E-7 + MAX_SCF 20 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - STEPSIZE 0.1 - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + STEPSIZE 0.1 + &END OT &OUTER_SCF - MAX_SCF 20 - EPS_SCF 1.0E-7 - &END - MAX_SCF 20 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 20 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.895642 - C 0.000000 0.000000 -0.307326 - H 0.000000 0.947608 -0.895642 - H 0.000000 -0.947608 -0.895562 + O 0.000000 0.000000 0.895642 + C 0.000000 0.000000 -0.307326 + H 0.000000 0.947608 -0.895642 + H 0.000000 -0.947608 -0.895562 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -80,21 +91,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT td_dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .TRUE. - CHECK_DIPOLE_DIRS Z - DEBUG_POLARIZABILITY .FALSE. - DE 0.001 -&END - - diff --git a/tests/QS/regtest-debug-6/ch2o_dip47.inp b/tests/QS/regtest-debug-6/ch2o_dip47.inp index 9ab89701c5..99f6a52b04 100644 --- a/tests/QS/regtest-debug-6/ch2o_dip47.inp +++ b/tests/QS/regtest-debug-6/ch2o_dip47.inp @@ -1,77 +1,89 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_DIPOLE_DIRS Z + DE 0.001 + DEBUG_DIPOLE .TRUE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. + MAX_RELATIVE_ERROR 0.5 +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - ADMM_KERNEL_CORRECTION_SYMMETRIC - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 200 - &END MGRID - &QS - METHOD GAPW - &END QS &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC NONE EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &EFIELD - &END + &END EFIELD &EXCITED_STATES T - STATE 1 + STATE 1 &END EXCITED_STATES - &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END SCF - &XC - &XC_FUNCTIONAL PBE0 - &END XC_FUNCTIONAL - &END XC + &MGRID + CUTOFF 200 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &PRINT &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + METHOD GAPW + &END QS + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF + &END SCF + &XC + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL + &END XC &END DFT + &PROPERTIES + &TDDFPT + ADMM_KERNEL_CORRECTION_SYMMETRIC + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE BASIS_SET AUX_FIT FIT3 @@ -82,21 +94,9 @@ BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT td_dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .TRUE. - CHECK_DIPOLE_DIRS Z - DEBUG_POLARIZABILITY .FALSE. - DE 0.001 - MAX_RELATIVE_ERROR 0.5 -&END - diff --git a/tests/QS/regtest-debug-6/ch2o_xc_dip44.inp b/tests/QS/regtest-debug-6/ch2o_xc_dip44.inp index bdd22144c1..1dfcaf5c8d 100644 --- a/tests/QS/regtest-debug-6/ch2o_xc_dip44.inp +++ b/tests/QS/regtest-debug-6/ch2o_xc_dip44.inp @@ -1,73 +1,84 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_DIPOLE_DIRS Z + DE 0.001 + DEBUG_DIPOLE .TRUE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - NSTATES 1 - MAX_ITER 50 - EV_SHIFT 6.0 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &EFIELD + &END EFIELD + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 200 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS - METHOD GAPW_XC EPS_DEFAULT 1.E-14 + METHOD GAPW_XC &END QS - &EFIELD - &END - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF + EPS_SCF 1.0E-7 + MAX_SCF 20 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - STEPSIZE 0.1 - &END + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + STEPSIZE 0.1 + &END OT &OUTER_SCF - MAX_SCF 20 - EPS_SCF 1.0E-7 - &END - MAX_SCF 20 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 20 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + EV_SHIFT 6.0 + KERNEL sTDA + MAX_ITER 50 + NSTATES 1 + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 5.0 5.0 5.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.094933 -0.000368 0.895642 - C -0.031077 -0.000121 -0.307326 - H -0.090437 0.947608 -0.895642 - H -0.094933 -0.947608 -0.895562 + O 0.094933 -0.000368 0.895642 + C -0.031077 -0.000121 -0.307326 + H -0.090437 0.947608 -0.895642 + H -0.094933 -0.947608 -0.895562 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -80,21 +91,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT td_dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .TRUE. - CHECK_DIPOLE_DIRS Z - DEBUG_POLARIZABILITY .FALSE. - DE 0.001 -&END - - diff --git a/tests/QS/regtest-debug-6/ch2o_xc_dip45.inp b/tests/QS/regtest-debug-6/ch2o_xc_dip45.inp index 894f4c2659..cd24d5ed05 100644 --- a/tests/QS/regtest-debug-6/ch2o_xc_dip45.inp +++ b/tests/QS/regtest-debug-6/ch2o_xc_dip45.inp @@ -1,77 +1,88 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_DIPOLE_DIRS Z + DE 0.001 + DEBUG_DIPOLE .TRUE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &EFIELD + &END EFIELD + &EXCITED_STATES T + DEBUG_FORCES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 250 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS - METHOD GAPW_XC EPS_DEFAULT 1.E-14 + METHOD GAPW_XC &END QS - &EFIELD - &END - &EXCITED_STATES T - STATE 1 - DEBUG_FORCES T - &END EXCITED_STATES &SCF + EPS_SCF 1.0E-7 + MAX_SCF 20 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - STEPSIZE 0.1 - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + STEPSIZE 0.1 + &END OT &OUTER_SCF - MAX_SCF 20 - EPS_SCF 1.0E-7 - &END - MAX_SCF 20 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 20 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.895642 - C 0.000000 0.000000 -0.307326 - H 0.000000 0.947608 -0.895642 - H 0.000000 -0.947608 -0.895562 + O 0.000000 0.000000 0.895642 + C 0.000000 0.000000 -0.307326 + H 0.000000 0.947608 -0.895642 + H 0.000000 -0.947608 -0.895562 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -84,21 +95,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT td_dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .TRUE. - CHECK_DIPOLE_DIRS Z - DEBUG_POLARIZABILITY .FALSE. - DE 0.001 -&END - - diff --git a/tests/QS/regtest-debug-6/ch2o_xc_dip46.inp b/tests/QS/regtest-debug-6/ch2o_xc_dip46.inp index 516ddeaf73..9b0d21af2c 100644 --- a/tests/QS/regtest-debug-6/ch2o_xc_dip46.inp +++ b/tests/QS/regtest-debug-6/ch2o_xc_dip46.inp @@ -1,73 +1,84 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_DIPOLE_DIRS Z + DE 0.001 + DEBUG_DIPOLE .TRUE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-6 - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &EFIELD + &END EFIELD + &EXCITED_STATES T + DEBUG_FORCES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 200 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS - METHOD GAPW_XC EPS_DEFAULT 1.E-10 + METHOD GAPW_XC &END QS - &EFIELD - &END - &EXCITED_STATES T - STATE 1 - DEBUG_FORCES T - &END EXCITED_STATES &SCF + EPS_SCF 1.0E-6 + MAX_SCF 20 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - STEPSIZE 0.1 - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + STEPSIZE 0.1 + &END OT &OUTER_SCF - MAX_SCF 20 - EPS_SCF 1.0E-6 - &END - MAX_SCF 20 - EPS_SCF 1.0E-6 + EPS_SCF 1.0E-6 + MAX_SCF 20 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-6 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.895642 - C 0.000000 0.000000 -0.307326 - H 0.000000 0.947608 -0.895642 - H 0.000000 -0.947608 -0.895562 + O 0.000000 0.000000 0.895642 + C 0.000000 0.000000 -0.307326 + H 0.000000 0.947608 -0.895642 + H 0.000000 -0.947608 -0.895562 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -80,21 +91,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT td_dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .TRUE. - CHECK_DIPOLE_DIRS Z - DEBUG_POLARIZABILITY .FALSE. - DE 0.001 -&END - - diff --git a/tests/QS/regtest-debug-6/ch2o_xc_dip47.inp b/tests/QS/regtest-debug-6/ch2o_xc_dip47.inp index d508b06ef0..46654eb7c0 100644 --- a/tests/QS/regtest-debug-6/ch2o_xc_dip47.inp +++ b/tests/QS/regtest-debug-6/ch2o_xc_dip47.inp @@ -1,77 +1,89 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_DIPOLE_DIRS Z + DE 0.0005 + DEBUG_DIPOLE .TRUE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. + MAX_RELATIVE_ERROR 5. +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - ADMM_KERNEL_CORRECTION_SYMMETRIC - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 200 - &END MGRID - &QS - METHOD GAPW_XC - &END QS &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC NONE EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &EFIELD - &END + &END EFIELD &EXCITED_STATES T - STATE 1 + STATE 1 &END EXCITED_STATES - &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-8 - &END - MAX_SCF 10 - EPS_SCF 1.0E-8 - &END SCF - &XC - &XC_FUNCTIONAL PBE0 - &END XC_FUNCTIONAL - &END XC + &MGRID + CUTOFF 200 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &PRINT &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + METHOD GAPW_XC + &END QS + &SCF + EPS_SCF 1.0E-8 + MAX_SCF 10 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-8 + MAX_SCF 10 + &END OUTER_SCF + &END SCF + &XC + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL + &END XC &END DFT + &PROPERTIES + &TDDFPT + ADMM_KERNEL_CORRECTION_SYMMETRIC + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE BASIS_SET AUX_FIT FIT3 @@ -82,21 +94,9 @@ BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT td_dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .TRUE. - CHECK_DIPOLE_DIRS Z - DEBUG_POLARIZABILITY .FALSE. - DE 0.0005 - MAX_RELATIVE_ERROR 5. -&END - diff --git a/tests/QS/regtest-debug-6/h2o_check1.inp b/tests/QS/regtest-debug-6/h2o_check1.inp index c2a0007b98..8f00e4b10f 100644 --- a/tests/QS/regtest-debug-6/h2o_check1.inp +++ b/tests/QS/regtest-debug-6/h2o_check1.inp @@ -1,49 +1,60 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_DIPOLE_DIRS Z + DE 0.0002 + DEBUG_DIPOLE .TRUE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. +&END DEBUG + &FORCE_EVAL METHOD Quickstep &DFT + &EFIELD + &END EFIELD + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS METHOD GPW &END QS - &EFIELD - &END &SCF + EPS_SCF 1.0E-8 + MAX_SCF 10 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-8 - &END - MAX_SCF 10 - EPS_SCF 1.0E-8 + EPS_SCF 1.0E-8 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -52,21 +63,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .TRUE. - CHECK_DIPOLE_DIRS Z - DEBUG_POLARIZABILITY .FALSE. - DE 0.0002 -&END - - diff --git a/tests/QS/regtest-debug-6/h2o_check2.inp b/tests/QS/regtest-debug-6/h2o_check2.inp index 78d382f364..cdd8afc501 100644 --- a/tests/QS/regtest-debug-6/h2o_check2.inp +++ b/tests/QS/regtest-debug-6/h2o_check2.inp @@ -1,3 +1,19 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_ATOM_FORCE 1 z + CHECK_ATOM_FORCE 3 z + DE 0.0002 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .TRUE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. +&END DEBUG + &FORCE_EVAL METHOD Quickstep &DFT @@ -5,17 +21,17 @@ METHOD GPW &END QS &SCF + EPS_SCF 1.0E-8 + MAX_SCF 10 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-8 - &END - MAX_SCF 10 - EPS_SCF 1.0E-8 + EPS_SCF 1.0E-8 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL Pade @@ -26,16 +42,12 @@ &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -44,22 +56,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .TRUE. - CHECK_ATOM_FORCE 1 z - CHECK_ATOM_FORCE 3 z - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .FALSE. - DE 0.0002 -&END - - diff --git a/tests/QS/regtest-debug-6/h2o_dip40.inp b/tests/QS/regtest-debug-6/h2o_dip40.inp index 782b518fe8..98718a1bd9 100644 --- a/tests/QS/regtest-debug-6/h2o_dip40.inp +++ b/tests/QS/regtest-debug-6/h2o_dip40.inp @@ -1,71 +1,82 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_DIPOLE_DIRS Z + DE 0.001 + DEBUG_DIPOLE .TRUE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL NONE - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &EFIELD + &END EFIELD + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 400 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS - METHOD GAPW EPS_DEFAULT 1.E-14 + METHOD GAPW &END QS - &EFIELD - &END - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF + EPS_SCF 1.0E-7 + MAX_SCF 20 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - STEPSIZE 0.1 - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + STEPSIZE 0.1 + &END OT &OUTER_SCF - MAX_SCF 20 - EPS_SCF 1.0E-7 - &END - MAX_SCF 20 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 20 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL NONE + MAX_ITER 50 + NSTATES 1 + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -74,21 +85,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT td_dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .TRUE. - CHECK_DIPOLE_DIRS Z - DEBUG_POLARIZABILITY .FALSE. - DE 0.001 -&END - - diff --git a/tests/QS/regtest-debug-6/h2o_dip41.inp b/tests/QS/regtest-debug-6/h2o_dip41.inp index f9958818af..477665f2b8 100644 --- a/tests/QS/regtest-debug-6/h2o_dip41.inp +++ b/tests/QS/regtest-debug-6/h2o_dip41.inp @@ -1,75 +1,86 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_DIPOLE_DIRS Z + DE 0.002 + DEBUG_DIPOLE .TRUE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-10 - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &EFIELD + &END EFIELD + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 400 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS - METHOD GAPW EPS_DEFAULT 1.E-14 + METHOD GAPW &END QS - &EFIELD - &END - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF + EPS_SCF 1.0E-7 + MAX_SCF 20 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - STEPSIZE 0.1 - &END + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + STEPSIZE 0.1 + &END OT &OUTER_SCF - MAX_SCF 20 - EPS_SCF 1.0E-7 - &END - MAX_SCF 20 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 20 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-10 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -78,21 +89,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT td_dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .TRUE. - CHECK_DIPOLE_DIRS Z - DEBUG_POLARIZABILITY .FALSE. - DE 0.002 -&END - - diff --git a/tests/QS/regtest-debug-6/h2o_dip42.inp b/tests/QS/regtest-debug-6/h2o_dip42.inp index d73fef4668..7e30c6c137 100644 --- a/tests/QS/regtest-debug-6/h2o_dip42.inp +++ b/tests/QS/regtest-debug-6/h2o_dip42.inp @@ -1,77 +1,89 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_DIPOLE_DIRS Z + DE 0.001 + DEBUG_DIPOLE .TRUE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. + MAX_RELATIVE_ERROR 0.5 +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &EFIELD + &END EFIELD + &EXCITED_STATES T + DEBUG_FORCES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 250 REL_CUTOFF 60 &END MGRID - &QS - METHOD GAPW - EPS_DEFAULT 1.E-14 - &END QS - &EFIELD - &END - &EXCITED_STATES T - STATE 1 - DEBUG_FORCES T - &END EXCITED_STATES - &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - STEPSIZE 0.1 - &END - &OUTER_SCF - MAX_SCF 20 - EPS_SCF 1.0E-7 - &END - MAX_SCF 20 - EPS_SCF 1.0E-7 - &END SCF - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &PRINT &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + EPS_DEFAULT 1.E-14 + METHOD GAPW + &END QS + &SCF + EPS_SCF 1.0E-7 + MAX_SCF 20 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + STEPSIZE 0.1 + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 20 + &END OUTER_SCF + &END SCF + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD -O 0.00000 0.00000 0.11779 -H 0.00000 0.75545 -0.47116 -H 0.00000 -0.75545 -0.47116 + O 0.00000 0.00000 0.11779 + H 0.00000 0.75545 -0.47116 + H 0.00000 -0.75545 -0.47116 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -80,22 +92,9 @@ H 0.00000 -0.75545 -0.47116 BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT td_dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .TRUE. - CHECK_DIPOLE_DIRS Z - DEBUG_POLARIZABILITY .FALSE. - DE 0.001 - MAX_RELATIVE_ERROR 0.5 -&END - - diff --git a/tests/QS/regtest-debug-6/h2o_dip43.inp b/tests/QS/regtest-debug-6/h2o_dip43.inp index b152ed43a2..68add6b524 100644 --- a/tests/QS/regtest-debug-6/h2o_dip43.inp +++ b/tests/QS/regtest-debug-6/h2o_dip43.inp @@ -1,72 +1,83 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_DIPOLE_DIRS XYZ + DE 0.001 + DEBUG_DIPOLE .TRUE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - NSTATES 1 - MAX_ITER 50 - EV_SHIFT 6.0 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &EFIELD + &END EFIELD + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 200 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS - METHOD GAPW EPS_DEFAULT 1.E-14 + METHOD GAPW &END QS - &EFIELD - &END - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF + EPS_SCF 1.0E-7 + MAX_SCF 20 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - STEPSIZE 0.1 - &END + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + STEPSIZE 0.1 + &END OT &OUTER_SCF - MAX_SCF 20 - EPS_SCF 1.0E-7 - &END - MAX_SCF 20 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 20 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + EV_SHIFT 6.0 + KERNEL sTDA + MAX_ITER 50 + NSTATES 1 + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -75,21 +86,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT td_dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .TRUE. - CHECK_DIPOLE_DIRS XYZ - DEBUG_POLARIZABILITY .FALSE. - DE 0.001 -&END - - diff --git a/tests/QS/regtest-debug-6/h2o_xc_dip40.inp b/tests/QS/regtest-debug-6/h2o_xc_dip40.inp index 90992f5e22..746821cc87 100644 --- a/tests/QS/regtest-debug-6/h2o_xc_dip40.inp +++ b/tests/QS/regtest-debug-6/h2o_xc_dip40.inp @@ -1,71 +1,82 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_DIPOLE_DIRS Z + DE 0.001 + DEBUG_DIPOLE .TRUE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL NONE - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &EFIELD + &END EFIELD + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 400 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS - METHOD GAPW_XC EPS_DEFAULT 1.E-14 + METHOD GAPW_XC &END QS - &EFIELD - &END - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF + EPS_SCF 1.0E-7 + MAX_SCF 20 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - STEPSIZE 0.1 - &END + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + STEPSIZE 0.1 + &END OT &OUTER_SCF - MAX_SCF 20 - EPS_SCF 1.0E-7 - &END - MAX_SCF 20 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 20 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL NONE + MAX_ITER 50 + NSTATES 1 + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -74,21 +85,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT td_dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .TRUE. - CHECK_DIPOLE_DIRS Z - DEBUG_POLARIZABILITY .FALSE. - DE 0.001 -&END - - diff --git a/tests/QS/regtest-debug-6/h2o_xc_dip41.inp b/tests/QS/regtest-debug-6/h2o_xc_dip41.inp index fe5bf37781..074f6d7544 100644 --- a/tests/QS/regtest-debug-6/h2o_xc_dip41.inp +++ b/tests/QS/regtest-debug-6/h2o_xc_dip41.inp @@ -1,75 +1,86 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_DIPOLE_DIRS Z + DE 0.002 + DEBUG_DIPOLE .TRUE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-10 - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &EFIELD + &END EFIELD + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 400 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS - METHOD GAPW_XC EPS_DEFAULT 1.E-14 + METHOD GAPW_XC &END QS - &EFIELD - &END - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF + EPS_SCF 1.0E-7 + MAX_SCF 20 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - STEPSIZE 0.1 - &END + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + STEPSIZE 0.1 + &END OT &OUTER_SCF - MAX_SCF 20 - EPS_SCF 1.0E-7 - &END - MAX_SCF 20 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 20 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-10 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -78,21 +89,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT td_dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .TRUE. - CHECK_DIPOLE_DIRS Z - DEBUG_POLARIZABILITY .FALSE. - DE 0.002 -&END - - diff --git a/tests/QS/regtest-debug-6/h2o_xc_dip42.inp b/tests/QS/regtest-debug-6/h2o_xc_dip42.inp index efca885fe9..3dc03866cb 100644 --- a/tests/QS/regtest-debug-6/h2o_xc_dip42.inp +++ b/tests/QS/regtest-debug-6/h2o_xc_dip42.inp @@ -1,76 +1,88 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_DIPOLE_DIRS Z + DE 0.001 + DEBUG_DIPOLE .TRUE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. + MAX_RELATIVE_ERROR 0.5 +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &EFIELD + &END EFIELD + &EXCITED_STATES T + DEBUG_FORCES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 250 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS - METHOD GAPW EPS_DEFAULT 1.E-14 + METHOD GAPW &END QS - &EFIELD - &END - &EXCITED_STATES T - STATE 1 - DEBUG_FORCES T - &END EXCITED_STATES &SCF + EPS_SCF 1.0E-7 + MAX_SCF 20 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - STEPSIZE 0.1 - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + STEPSIZE 0.1 + &END OT &OUTER_SCF - MAX_SCF 20 - EPS_SCF 1.0E-7 - &END - MAX_SCF 20 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 20 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD -O 0.00000 0.00000 0.11779 -H 0.00000 0.75545 -0.47116 -H 0.00000 -0.75545 -0.47116 + O 0.00000 0.00000 0.11779 + H 0.00000 0.75545 -0.47116 + H 0.00000 -0.75545 -0.47116 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -79,22 +91,9 @@ H 0.00000 -0.75545 -0.47116 BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT td_dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .TRUE. - CHECK_DIPOLE_DIRS Z - DEBUG_POLARIZABILITY .FALSE. - DE 0.001 - MAX_RELATIVE_ERROR 0.5 -&END - - diff --git a/tests/QS/regtest-debug-6/h2o_xc_dip43.inp b/tests/QS/regtest-debug-6/h2o_xc_dip43.inp index b152ed43a2..68add6b524 100644 --- a/tests/QS/regtest-debug-6/h2o_xc_dip43.inp +++ b/tests/QS/regtest-debug-6/h2o_xc_dip43.inp @@ -1,72 +1,83 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_DIPOLE_DIRS XYZ + DE 0.001 + DEBUG_DIPOLE .TRUE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - NSTATES 1 - MAX_ITER 50 - EV_SHIFT 6.0 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &EFIELD + &END EFIELD + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 200 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS - METHOD GAPW EPS_DEFAULT 1.E-14 + METHOD GAPW &END QS - &EFIELD - &END - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF + EPS_SCF 1.0E-7 + MAX_SCF 20 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - STEPSIZE 0.1 - &END + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + STEPSIZE 0.1 + &END OT &OUTER_SCF - MAX_SCF 20 - EPS_SCF 1.0E-7 - &END - MAX_SCF 20 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 20 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + EV_SHIFT 6.0 + KERNEL sTDA + MAX_ITER 50 + NSTATES 1 + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -75,21 +86,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT td_dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .TRUE. - CHECK_DIPOLE_DIRS XYZ - DEBUG_POLARIZABILITY .FALSE. - DE 0.001 -&END - - diff --git a/tests/QS/regtest-debug-7/ch2o_gapw_t1.inp b/tests/QS/regtest-debug-7/ch2o_gapw_t1.inp index ee541ff06c..80d678ae59 100644 --- a/tests/QS/regtest-debug-7/ch2o_gapw_t1.inp +++ b/tests/QS/regtest-debug-7/ch2o_gapw_t1.inp @@ -1,68 +1,79 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Gdeb + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.005 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + EPS_NO_ERROR_CHECK 5.e-5 +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &LINRES - PRECONDITIONER FULL_ALL - EPS 1.e-10 - &POLAR - DO_RAMAN T - PERIODIC_DIPOLE_OPERATOR F - &END - &END - &END &DFT - &QS - METHOD GAPW - EPS_DEFAULT 1.e-14 - &END QS - &MGRID - CUTOFF 300 - REL_CUTOFF 50 - &END MGRID &EFIELD - &END + &END EFIELD + &MGRID + CUTOFF 300 + REL_CUTOFF 50 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + EPS_DEFAULT 1.e-14 + METHOD GAPW + &END QS &SCF + EPS_SCF 1.0E-7 + MAX_SCF 20 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - &END + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 20 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &POISSON - POISSON_SOLVER MT - PERIODIC NONE - &END POISSON - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &LINRES + EPS 1.e-10 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + PERIODIC_DIPOLE_OPERATOR F + &END POLAR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END - &TOPOLOGY - &CENTER_COORDINATES - &END - &END TOPOLOGY + &END CELL &COORD - O 0.094933 -0.000368 0.895642 - C -0.031077 -0.000121 -0.307326 - H -0.090437 0.947608 -0.895642 - H -0.094933 -0.947608 -0.895562 + O 0.094933 -0.000368 0.895642 + C -0.031077 -0.000121 -0.307326 + H -0.090437 0.947608 -0.895642 + H -0.094933 -0.947608 -0.895562 &END COORD &KIND O BASIS_SET DZVP-GTH-PADE @@ -76,21 +87,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PBE-q1 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT Gdeb - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .TRUE. - DE 0.005 - EPS_NO_ERROR_CHECK 5.e-5 -&END - - diff --git a/tests/QS/regtest-debug-7/ch2o_gapw_t2.inp b/tests/QS/regtest-debug-7/ch2o_gapw_t2.inp index 521d6fb069..6bedbc8d08 100644 --- a/tests/QS/regtest-debug-7/ch2o_gapw_t2.inp +++ b/tests/QS/regtest-debug-7/ch2o_gapw_t2.inp @@ -1,60 +1,75 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Gdeb + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.005 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + EPS_NO_ERROR_CHECK 5.e-5 +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &LINRES - PRECONDITIONER FULL_ALL - EPS 1.e-10 - &POLAR - DO_RAMAN T - PERIODIC_DIPOLE_OPERATOR F - &END - &END - &END &DFT - &QS - METHOD GAPW - EPS_DEFAULT 1.e-10 - &END QS - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END MGRID &EFIELD - &END + &END EFIELD + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + EPS_DEFAULT 1.e-10 + METHOD GAPW + &END QS &SCF + EPS_SCF 1.0E-6 + MAX_SCF 20 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - &END + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 20 - EPS_SCF 1.0E-6 + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &LINRES + EPS 1.e-10 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + PERIODIC_DIPOLE_OPERATOR F + &END POLAR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.094933 -0.000368 0.895642 - C -0.031077 -0.000121 -0.307326 - H -0.090437 0.947608 -0.895642 - H -0.094933 -0.947608 -0.895562 + O 0.094933 -0.000368 0.895642 + C -0.031077 -0.000121 -0.307326 + H -0.090437 0.947608 -0.895642 + H -0.094933 -0.947608 -0.895562 &END COORD &KIND O BASIS_SET DZVP-GTH-PADE @@ -70,19 +85,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT Gdeb - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .TRUE. - DE 0.005 - EPS_NO_ERROR_CHECK 5.e-5 -&END - - diff --git a/tests/QS/regtest-debug-7/ch2o_gapw_t3.inp b/tests/QS/regtest-debug-7/ch2o_gapw_t3.inp index 4d45245653..aabe828566 100644 --- a/tests/QS/regtest-debug-7/ch2o_gapw_t3.inp +++ b/tests/QS/regtest-debug-7/ch2o_gapw_t3.inp @@ -1,60 +1,75 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Gdeb + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.005 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + EPS_NO_ERROR_CHECK 5.e-5 +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &LINRES - PRECONDITIONER FULL_ALL - EPS 1.e-10 - &POLAR - DO_RAMAN T - PERIODIC_DIPOLE_OPERATOR F - &END - &END - &END &DFT - &QS - METHOD GAPW - EPS_DEFAULT 1.e-10 - &END QS - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END MGRID &EFIELD - &END + &END EFIELD + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + EPS_DEFAULT 1.e-10 + METHOD GAPW + &END QS &SCF + EPS_SCF 1.0E-6 + MAX_SCF 20 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - &END + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 20 - EPS_SCF 1.0E-6 + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &LINRES + EPS 1.e-10 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + PERIODIC_DIPOLE_OPERATOR F + &END POLAR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.094933 -0.000368 0.895642 - C -0.031077 -0.000121 -0.307326 - H -0.090437 0.947608 -0.895642 - H -0.094933 -0.947608 -0.895562 + O 0.094933 -0.000368 0.895642 + C -0.031077 -0.000121 -0.307326 + H -0.090437 0.947608 -0.895642 + H -0.094933 -0.947608 -0.895562 &END COORD &KIND O BASIS_SET DZVP-GTH-PADE @@ -70,19 +85,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT Gdeb - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .TRUE. - DE 0.005 - EPS_NO_ERROR_CHECK 5.e-5 -&END - - diff --git a/tests/QS/regtest-debug-7/ch2o_gapw_t4.inp b/tests/QS/regtest-debug-7/ch2o_gapw_t4.inp index 207e2e5e14..f48b57cebd 100644 --- a/tests/QS/regtest-debug-7/ch2o_gapw_t4.inp +++ b/tests/QS/regtest-debug-7/ch2o_gapw_t4.inp @@ -1,86 +1,3 @@ -&FORCE_EVAL - METHOD Quickstep - &PROPERTIES - &LINRES - PRECONDITIONER FULL_ALL - EPS 1.e-10 - &POLAR - DO_RAMAN T - PERIODIC_DIPOLE_OPERATOR F - &END - &END - &END - &DFT - BASIS_SET_FILE_NAME BASIS_SET - BASIS_SET_FILE_NAME BASIS_ADMM - &QS - METHOD GAPW - EPS_DEFAULT 1.e-10 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD NONE - EXCH_CORRECTION_FUNC NONE - EXCH_SCALING_MODEL NONE - &END - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END MGRID - &EFIELD - &END - &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 20 - EPS_SCF 1.0E-6 - &END SCF - &XC - &XC_FUNCTIONAL PBE0 - &END XC_FUNCTIONAL - &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &END DFT - &SUBSYS - &CELL - ABC [angstrom] 4.0 4.0 4.0 - PERIODIC NONE - &END - &COORD - O 0.094933 -0.000368 0.895642 - C -0.031077 -0.000121 -0.307326 - H -0.090437 0.947608 -0.895642 - H -0.094933 -0.947608 -0.895562 - &END COORD - &KIND O - BASIS_SET DZVP-GTH-PADE - BASIS_SET AUX_FIT fit3 - POTENTIAL GTH-PBE-q6 - &END KIND - &KIND C - BASIS_SET DZVP-GTH-PADE - BASIS_SET AUX_FIT fit3 - POTENTIAL GTH-PBE-q4 - &END KIND - &KIND H - BASIS_SET DZVP-GTH-PADE - BASIS_SET AUX_FIT fit3 - POTENTIAL GTH-PBE-q1 - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL PRINT_LEVEL LOW PROJECT Gdeb @@ -88,12 +5,94 @@ &END GLOBAL &DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .TRUE. - DE 0.005 - EPS_NO_ERROR_CHECK 5.e-5 -&END - + DE 0.005 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + EPS_NO_ERROR_CHECK 5.e-5 +&END DEBUG +&FORCE_EVAL + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME BASIS_SET + BASIS_SET_FILE_NAME BASIS_ADMM + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC NONE + EXCH_SCALING_MODEL NONE + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD + &EFIELD + &END EFIELD + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + EPS_DEFAULT 1.e-10 + METHOD GAPW + &END QS + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 20 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF + &END SCF + &XC + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL + &END XC + &END DFT + &PROPERTIES + &LINRES + EPS 1.e-10 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + PERIODIC_DIPOLE_OPERATOR F + &END POLAR + &END LINRES + &END PROPERTIES + &SUBSYS + &CELL + ABC [angstrom] 4.0 4.0 4.0 + PERIODIC NONE + &END CELL + &COORD + O 0.094933 -0.000368 0.895642 + C -0.031077 -0.000121 -0.307326 + H -0.090437 0.947608 -0.895642 + H -0.094933 -0.947608 -0.895562 + &END COORD + &KIND O + BASIS_SET DZVP-GTH-PADE + BASIS_SET AUX_FIT fit3 + POTENTIAL GTH-PBE-q6 + &END KIND + &KIND C + BASIS_SET DZVP-GTH-PADE + BASIS_SET AUX_FIT fit3 + POTENTIAL GTH-PBE-q4 + &END KIND + &KIND H + BASIS_SET DZVP-GTH-PADE + BASIS_SET AUX_FIT fit3 + POTENTIAL GTH-PBE-q1 + &END KIND + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-debug-7/ch2o_gapw_xc_t1.inp b/tests/QS/regtest-debug-7/ch2o_gapw_xc_t1.inp index 034400fd19..9462398ec9 100644 --- a/tests/QS/regtest-debug-7/ch2o_gapw_xc_t1.inp +++ b/tests/QS/regtest-debug-7/ch2o_gapw_xc_t1.inp @@ -1,60 +1,75 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Gdeb + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.002 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + EPS_NO_ERROR_CHECK 5.e-5 +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &LINRES - PRECONDITIONER FULL_ALL - EPS 1.e-10 - &POLAR - DO_RAMAN T - PERIODIC_DIPOLE_OPERATOR F - &END - &END - &END &DFT - &QS - METHOD GAPW_XC - EPS_DEFAULT 1.e-10 - &END QS - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END MGRID &EFIELD - &END + &END EFIELD + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + EPS_DEFAULT 1.e-10 + METHOD GAPW_XC + &END QS &SCF + EPS_SCF 1.0E-7 + MAX_SCF 20 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - &END + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 20 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &LINRES + EPS 1.e-10 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + PERIODIC_DIPOLE_OPERATOR F + &END POLAR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.094933 -0.000368 0.895642 - C -0.031077 -0.000121 -0.307326 - H -0.090437 0.947608 -0.895642 - H -0.094933 -0.947608 -0.895562 + O 0.094933 -0.000368 0.895642 + C -0.031077 -0.000121 -0.307326 + H -0.090437 0.947608 -0.895642 + H -0.094933 -0.947608 -0.895562 &END COORD &KIND O BASIS_SET DZVP-GTH-PADE @@ -70,19 +85,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT Gdeb - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .TRUE. - DE 0.002 - EPS_NO_ERROR_CHECK 5.e-5 -&END - - diff --git a/tests/QS/regtest-debug-7/ch2o_gapw_xc_t2.inp b/tests/QS/regtest-debug-7/ch2o_gapw_xc_t2.inp index cd84377a6a..5c27e56781 100644 --- a/tests/QS/regtest-debug-7/ch2o_gapw_xc_t2.inp +++ b/tests/QS/regtest-debug-7/ch2o_gapw_xc_t2.inp @@ -1,60 +1,75 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Gdeb + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.005 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + EPS_NO_ERROR_CHECK 5.e-5 +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &LINRES - PRECONDITIONER FULL_ALL - EPS 1.e-10 - &POLAR - DO_RAMAN T - PERIODIC_DIPOLE_OPERATOR F - &END - &END - &END &DFT - &QS - METHOD GAPW_XC - EPS_DEFAULT 1.e-10 - &END QS - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END MGRID &EFIELD - &END + &END EFIELD + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + EPS_DEFAULT 1.e-10 + METHOD GAPW_XC + &END QS &SCF + EPS_SCF 1.0E-7 + MAX_SCF 20 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - &END + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 20 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &LINRES + EPS 1.e-10 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + PERIODIC_DIPOLE_OPERATOR F + &END POLAR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.094933 -0.000368 0.895642 - C -0.031077 -0.000121 -0.307326 - H -0.090437 0.947608 -0.895642 - H -0.094933 -0.947608 -0.895562 + O 0.094933 -0.000368 0.895642 + C -0.031077 -0.000121 -0.307326 + H -0.090437 0.947608 -0.895642 + H -0.094933 -0.947608 -0.895562 &END COORD &KIND O BASIS_SET DZVP-GTH-PADE @@ -70,19 +85,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT Gdeb - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .TRUE. - DE 0.005 - EPS_NO_ERROR_CHECK 5.e-5 -&END - - diff --git a/tests/QS/regtest-debug-7/ch2o_gapw_xc_t3.inp b/tests/QS/regtest-debug-7/ch2o_gapw_xc_t3.inp index 46262ac525..b021b9c75d 100644 --- a/tests/QS/regtest-debug-7/ch2o_gapw_xc_t3.inp +++ b/tests/QS/regtest-debug-7/ch2o_gapw_xc_t3.inp @@ -1,60 +1,75 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Gdeb + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.005 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + EPS_NO_ERROR_CHECK 5.e-5 +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &LINRES - PRECONDITIONER FULL_ALL - EPS 1.e-10 - &POLAR - DO_RAMAN T - PERIODIC_DIPOLE_OPERATOR F - &END - &END - &END &DFT - &QS - METHOD GAPW_XC - EPS_DEFAULT 1.e-10 - &END QS - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END MGRID &EFIELD - &END + &END EFIELD + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + EPS_DEFAULT 1.e-10 + METHOD GAPW_XC + &END QS &SCF + EPS_SCF 1.0E-7 + MAX_SCF 20 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - &END + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 20 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &LINRES + EPS 1.e-10 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + PERIODIC_DIPOLE_OPERATOR F + &END POLAR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.094933 -0.000368 0.895642 - C -0.031077 -0.000121 -0.307326 - H -0.090437 0.947608 -0.895642 - H -0.094933 -0.947608 -0.895562 + O 0.094933 -0.000368 0.895642 + C -0.031077 -0.000121 -0.307326 + H -0.090437 0.947608 -0.895642 + H -0.094933 -0.947608 -0.895562 &END COORD &KIND O BASIS_SET DZVP-GTH-PADE @@ -70,19 +85,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT Gdeb - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .TRUE. - DE 0.005 - EPS_NO_ERROR_CHECK 5.e-5 -&END - - diff --git a/tests/QS/regtest-debug-7/ch2o_gapw_xc_t4.inp b/tests/QS/regtest-debug-7/ch2o_gapw_xc_t4.inp index b36f02ba7e..f8f7f65cd4 100644 --- a/tests/QS/regtest-debug-7/ch2o_gapw_xc_t4.inp +++ b/tests/QS/regtest-debug-7/ch2o_gapw_xc_t4.inp @@ -1,86 +1,3 @@ -&FORCE_EVAL - METHOD Quickstep - &PROPERTIES - &LINRES - PRECONDITIONER FULL_ALL - EPS 1.e-10 - &POLAR - DO_RAMAN T - PERIODIC_DIPOLE_OPERATOR F - &END - &END - &END - &DFT - BASIS_SET_FILE_NAME BASIS_SET - BASIS_SET_FILE_NAME BASIS_ADMM - &QS - METHOD GAPW_XC - EPS_DEFAULT 1.e-10 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD NONE - EXCH_CORRECTION_FUNC NONE - EXCH_SCALING_MODEL NONE - &END - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END MGRID - &EFIELD - &END - &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 20 - EPS_SCF 1.0E-6 - &END SCF - &XC - &XC_FUNCTIONAL PBE0 - &END XC_FUNCTIONAL - &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &END DFT - &SUBSYS - &CELL - ABC [angstrom] 4.0 4.0 4.0 - PERIODIC NONE - &END - &COORD - O 0.094933 -0.000368 0.895642 - C -0.031077 -0.000121 -0.307326 - H -0.090437 0.947608 -0.895642 - H -0.094933 -0.947608 -0.895562 - &END COORD - &KIND O - BASIS_SET DZVP-GTH-PADE - BASIS_SET AUX_FIT fit3 - POTENTIAL GTH-PBE-q6 - &END KIND - &KIND C - BASIS_SET DZVP-GTH-PADE - BASIS_SET AUX_FIT fit3 - POTENTIAL GTH-PBE-q4 - &END KIND - &KIND H - BASIS_SET DZVP-GTH-PADE - BASIS_SET AUX_FIT fit3 - POTENTIAL GTH-PBE-q1 - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL PRINT_LEVEL LOW PROJECT Gdeb @@ -88,12 +5,94 @@ &END GLOBAL &DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .TRUE. - DE 0.005 - EPS_NO_ERROR_CHECK 5.e-5 -&END - + DE 0.005 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + EPS_NO_ERROR_CHECK 5.e-5 +&END DEBUG +&FORCE_EVAL + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME BASIS_SET + BASIS_SET_FILE_NAME BASIS_ADMM + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC NONE + EXCH_SCALING_MODEL NONE + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD + &EFIELD + &END EFIELD + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + EPS_DEFAULT 1.e-10 + METHOD GAPW_XC + &END QS + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 20 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF + &END SCF + &XC + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL + &END XC + &END DFT + &PROPERTIES + &LINRES + EPS 1.e-10 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + PERIODIC_DIPOLE_OPERATOR F + &END POLAR + &END LINRES + &END PROPERTIES + &SUBSYS + &CELL + ABC [angstrom] 4.0 4.0 4.0 + PERIODIC NONE + &END CELL + &COORD + O 0.094933 -0.000368 0.895642 + C -0.031077 -0.000121 -0.307326 + H -0.090437 0.947608 -0.895642 + H -0.094933 -0.947608 -0.895562 + &END COORD + &KIND O + BASIS_SET DZVP-GTH-PADE + BASIS_SET AUX_FIT fit3 + POTENTIAL GTH-PBE-q6 + &END KIND + &KIND C + BASIS_SET DZVP-GTH-PADE + BASIS_SET AUX_FIT fit3 + POTENTIAL GTH-PBE-q4 + &END KIND + &KIND H + BASIS_SET DZVP-GTH-PADE + BASIS_SET AUX_FIT fit3 + POTENTIAL GTH-PBE-q1 + &END KIND + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-debug-7/ch2o_vdw_t1.inp b/tests/QS/regtest-debug-7/ch2o_vdw_t1.inp index c16343ef19..ddd2e28e18 100644 --- a/tests/QS/regtest-debug-7/ch2o_vdw_t1.inp +++ b/tests/QS/regtest-debug-7/ch2o_vdw_t1.inp @@ -1,57 +1,72 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Gdeb + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.002 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + EPS_NO_ERROR_CHECK 5.e-5 +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &LINRES - PRECONDITIONER FULL_ALL - EPS 1.e-10 - &POLAR - DO_RAMAN T - PERIODIC_DIPOLE_OPERATOR F - &END - &END - &END &DFT &QS - METHOD GPW EPS_DEFAULT 1.e-14 + METHOD GPW &END QS &MGRID - CUTOFF 400 - REL_CUTOFF 60 + CUTOFF 400 + REL_CUTOFF 60 &END MGRID &EFIELD - &END + &END EFIELD &SCF + EPS_SCF 1.0E-7 + MAX_SCF 20 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 20 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF - @XCTYPE vdW-DF1 +@XCTYPE vdW-DF1 &PRINT &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &END DFT + &PROPERTIES + &LINRES + EPS 1.e-10 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + PERIODIC_DIPOLE_OPERATOR F + &END POLAR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.094933 -0.000368 0.895642 - C -0.031077 -0.000121 -0.307326 - H -0.090437 0.947608 -0.895642 - H -0.094933 -0.947608 -0.895562 + O 0.094933 -0.000368 0.895642 + C -0.031077 -0.000121 -0.307326 + H -0.090437 0.947608 -0.895642 + H -0.094933 -0.947608 -0.895562 &END COORD &KIND O BASIS_SET DZVP-GTH-PADE @@ -67,19 +82,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT Gdeb - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .TRUE. - DE 0.002 - EPS_NO_ERROR_CHECK 5.e-5 -&END - - diff --git a/tests/QS/regtest-debug-7/h2o_gapw_t5.inp b/tests/QS/regtest-debug-7/h2o_gapw_t5.inp index ffd0f2c752..2b2a70b83c 100644 --- a/tests/QS/regtest-debug-7/h2o_gapw_t5.inp +++ b/tests/QS/regtest-debug-7/h2o_gapw_t5.inp @@ -1,80 +1,3 @@ -&FORCE_EVAL - METHOD Quickstep - &PROPERTIES - &LINRES - PRECONDITIONER FULL_ALL - EPS 1.e-5 - &POLAR - DO_RAMAN T - PERIODIC_DIPOLE_OPERATOR F - &END - &END - &END - &DFT - BASIS_SET_FILE_NAME BASIS_SET - BASIS_SET_FILE_NAME BASIS_ADMM - &QS - METHOD GAPW - EPS_DEFAULT 1.e-10 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD NONE - EXCH_CORRECTION_FUNC PBEX - EXCH_SCALING_MODEL NONE - &END - &MGRID - CUTOFF 100 - REL_CUTOFF 40 - &END MGRID - &EFIELD - &END - &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-5 - &END - MAX_SCF 20 - EPS_SCF 1.0E-5 - &END SCF - &XC - &XC_FUNCTIONAL PBE0 - &END XC_FUNCTIONAL - &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &END DFT - &SUBSYS - &CELL - ABC [angstrom] 4.0 4.0 4.0 - PERIODIC NONE - &END - &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - &END COORD - &KIND O - BASIS_SET SZV-GTH-PADE - BASIS_SET AUX_FIT fit3 - POTENTIAL GTH-PBE-q6 - &END KIND - &KIND H - BASIS_SET SZV-GTH-PADE - BASIS_SET AUX_FIT fit3 - POTENTIAL GTH-PBE-q1 - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL PRINT_LEVEL LOW PROJECT Gdeb @@ -82,12 +5,88 @@ &END GLOBAL &DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .TRUE. - DE 0.005 - EPS_NO_ERROR_CHECK 5.e-5 -&END - + DE 0.005 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + EPS_NO_ERROR_CHECK 5.e-5 +&END DEBUG +&FORCE_EVAL + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME BASIS_SET + BASIS_SET_FILE_NAME BASIS_ADMM + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC PBEX + EXCH_SCALING_MODEL NONE + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD + &EFIELD + &END EFIELD + &MGRID + CUTOFF 100 + REL_CUTOFF 40 + &END MGRID + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + EPS_DEFAULT 1.e-10 + METHOD GAPW + &END QS + &SCF + EPS_SCF 1.0E-5 + MAX_SCF 20 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT + &OUTER_SCF + EPS_SCF 1.0E-5 + MAX_SCF 10 + &END OUTER_SCF + &END SCF + &XC + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL + &END XC + &END DFT + &PROPERTIES + &LINRES + EPS 1.e-5 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + PERIODIC_DIPOLE_OPERATOR F + &END POLAR + &END LINRES + &END PROPERTIES + &SUBSYS + &CELL + ABC [angstrom] 4.0 4.0 4.0 + PERIODIC NONE + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND O + BASIS_SET SZV-GTH-PADE + BASIS_SET AUX_FIT fit3 + POTENTIAL GTH-PBE-q6 + &END KIND + &KIND H + BASIS_SET SZV-GTH-PADE + BASIS_SET AUX_FIT fit3 + POTENTIAL GTH-PBE-q1 + &END KIND + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-debug-7/h2o_gapw_t6.inp b/tests/QS/regtest-debug-7/h2o_gapw_t6.inp index 03af7b9c48..d61633ce9d 100644 --- a/tests/QS/regtest-debug-7/h2o_gapw_t6.inp +++ b/tests/QS/regtest-debug-7/h2o_gapw_t6.inp @@ -1,66 +1,81 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Gdeb + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.005 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + EPS_NO_ERROR_CHECK 5.e-5 +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &LINRES - PRECONDITIONER FULL_ALL - EPS 1.e-5 - &POLAR - DO_RAMAN T - PERIODIC_DIPOLE_OPERATOR F - &END - &END - &END &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS - &QS - METHOD GAPW - EPS_DEFAULT 1.e-10 - &END QS &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC PBEX EXCH_SCALING_MODEL NONE - &END - &MGRID - CUTOFF 100 - REL_CUTOFF 40 - &END MGRID + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &EFIELD - &END + &END EFIELD + &MGRID + CUTOFF 100 + REL_CUTOFF 40 + &END MGRID + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + EPS_DEFAULT 1.e-10 + METHOD GAPW + &END QS &SCF + EPS_SCF 1.0E-5 + MAX_SCF 20 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - &END + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-5 - &END - MAX_SCF 20 - EPS_SCF 1.0E-5 + EPS_SCF 1.0E-5 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &LINRES + EPS 1.e-5 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + PERIODIC_DIPOLE_OPERATOR F + &END POLAR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND O BASIS_SET 6-31Gx @@ -74,19 +89,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT Gdeb - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .TRUE. - DE 0.005 - EPS_NO_ERROR_CHECK 5.e-5 -&END - - diff --git a/tests/QS/regtest-debug-7/h2o_gapw_t7.inp b/tests/QS/regtest-debug-7/h2o_gapw_t7.inp index 41027bfdb4..3273f865f2 100644 --- a/tests/QS/regtest-debug-7/h2o_gapw_t7.inp +++ b/tests/QS/regtest-debug-7/h2o_gapw_t7.inp @@ -1,82 +1,3 @@ -&FORCE_EVAL - METHOD Quickstep - &PROPERTIES - &LINRES - PRECONDITIONER FULL_ALL - EPS 1.e-5 - &POLAR - DO_RAMAN T - PERIODIC_DIPOLE_OPERATOR F - &END - &END - &END - &DFT - BASIS_SET_FILE_NAME BASIS_SET - BASIS_SET_FILE_NAME BASIS_ADMM - CHARGE 1 - LSD - &QS - METHOD GAPW - EPS_DEFAULT 1.e-10 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD NONE - EXCH_CORRECTION_FUNC PBEX - EXCH_SCALING_MODEL NONE - &END - &MGRID - CUTOFF 100 - REL_CUTOFF 40 - &END MGRID - &EFIELD - &END - &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 20 - EPS_SCF 1.0E-6 - &END SCF - &XC - &XC_FUNCTIONAL PBE0 - &END XC_FUNCTIONAL - &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &END DFT - &SUBSYS - &CELL - ABC [angstrom] 4.0 4.0 4.0 - PERIODIC NONE - &END - &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - &END COORD - &KIND O - BASIS_SET SZV-GTH-PADE - BASIS_SET AUX_FIT fit3 - POTENTIAL GTH-PBE-q6 - &END KIND - &KIND H - BASIS_SET SZV-GTH-PADE - BASIS_SET AUX_FIT fit3 - POTENTIAL GTH-PBE-q1 - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL PRINT_LEVEL LOW PROJECT Gdeb @@ -84,13 +5,91 @@ &END GLOBAL &DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .TRUE. - DE 0.005 - EPS_NO_ERROR_CHECK 5.e-5 - STOP_ON_MISMATCH .FALSE. -&END - + DE 0.005 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + EPS_NO_ERROR_CHECK 5.e-5 + STOP_ON_MISMATCH .FALSE. +&END DEBUG +&FORCE_EVAL + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME BASIS_SET + BASIS_SET_FILE_NAME BASIS_ADMM + CHARGE 1 + LSD + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC PBEX + EXCH_SCALING_MODEL NONE + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD + &EFIELD + &END EFIELD + &MGRID + CUTOFF 100 + REL_CUTOFF 40 + &END MGRID + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + EPS_DEFAULT 1.e-10 + METHOD GAPW + &END QS + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 20 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF + &END SCF + &XC + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL + &END XC + &END DFT + &PROPERTIES + &LINRES + EPS 1.e-5 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + PERIODIC_DIPOLE_OPERATOR F + &END POLAR + &END LINRES + &END PROPERTIES + &SUBSYS + &CELL + ABC [angstrom] 4.0 4.0 4.0 + PERIODIC NONE + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND O + BASIS_SET SZV-GTH-PADE + BASIS_SET AUX_FIT fit3 + POTENTIAL GTH-PBE-q6 + &END KIND + &KIND H + BASIS_SET SZV-GTH-PADE + BASIS_SET AUX_FIT fit3 + POTENTIAL GTH-PBE-q1 + &END KIND + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-debug-7/h2o_gapw_xc_t5.inp b/tests/QS/regtest-debug-7/h2o_gapw_xc_t5.inp index e9bb8c4c50..d16c59a6f5 100644 --- a/tests/QS/regtest-debug-7/h2o_gapw_xc_t5.inp +++ b/tests/QS/regtest-debug-7/h2o_gapw_xc_t5.inp @@ -1,80 +1,3 @@ -&FORCE_EVAL - METHOD Quickstep - &PROPERTIES - &LINRES - PRECONDITIONER FULL_ALL - EPS 1.e-5 - &POLAR - DO_RAMAN T - PERIODIC_DIPOLE_OPERATOR F - &END - &END - &END - &DFT - BASIS_SET_FILE_NAME BASIS_SET - BASIS_SET_FILE_NAME BASIS_ADMM - &QS - METHOD GAPW_XC - EPS_DEFAULT 1.e-10 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD NONE - EXCH_CORRECTION_FUNC PBEX - EXCH_SCALING_MODEL NONE - &END - &MGRID - CUTOFF 100 - REL_CUTOFF 40 - &END MGRID - &EFIELD - &END - &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-5 - &END - MAX_SCF 20 - EPS_SCF 1.0E-5 - &END SCF - &XC - &XC_FUNCTIONAL PBE0 - &END XC_FUNCTIONAL - &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &END DFT - &SUBSYS - &CELL - ABC [angstrom] 4.0 4.0 4.0 - PERIODIC NONE - &END - &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - &END COORD - &KIND O - BASIS_SET SZV-GTH-PADE - BASIS_SET AUX_FIT fit3 - POTENTIAL GTH-PBE-q6 - &END KIND - &KIND H - BASIS_SET SZV-GTH-PADE - BASIS_SET AUX_FIT fit3 - POTENTIAL GTH-PBE-q1 - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL PRINT_LEVEL LOW PROJECT Gdeb @@ -82,12 +5,88 @@ &END GLOBAL &DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .TRUE. - DE 0.005 - EPS_NO_ERROR_CHECK 5.e-5 -&END - + DE 0.005 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + EPS_NO_ERROR_CHECK 5.e-5 +&END DEBUG +&FORCE_EVAL + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME BASIS_SET + BASIS_SET_FILE_NAME BASIS_ADMM + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC PBEX + EXCH_SCALING_MODEL NONE + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD + &EFIELD + &END EFIELD + &MGRID + CUTOFF 100 + REL_CUTOFF 40 + &END MGRID + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + EPS_DEFAULT 1.e-10 + METHOD GAPW_XC + &END QS + &SCF + EPS_SCF 1.0E-5 + MAX_SCF 20 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT + &OUTER_SCF + EPS_SCF 1.0E-5 + MAX_SCF 10 + &END OUTER_SCF + &END SCF + &XC + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL + &END XC + &END DFT + &PROPERTIES + &LINRES + EPS 1.e-5 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + PERIODIC_DIPOLE_OPERATOR F + &END POLAR + &END LINRES + &END PROPERTIES + &SUBSYS + &CELL + ABC [angstrom] 4.0 4.0 4.0 + PERIODIC NONE + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND O + BASIS_SET SZV-GTH-PADE + BASIS_SET AUX_FIT fit3 + POTENTIAL GTH-PBE-q6 + &END KIND + &KIND H + BASIS_SET SZV-GTH-PADE + BASIS_SET AUX_FIT fit3 + POTENTIAL GTH-PBE-q1 + &END KIND + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-debug-7/h2o_gapw_xc_t6.inp b/tests/QS/regtest-debug-7/h2o_gapw_xc_t6.inp index a8b83afcc4..22a5159d07 100644 --- a/tests/QS/regtest-debug-7/h2o_gapw_xc_t6.inp +++ b/tests/QS/regtest-debug-7/h2o_gapw_xc_t6.inp @@ -1,82 +1,3 @@ -&FORCE_EVAL - METHOD Quickstep - &PROPERTIES - &LINRES - PRECONDITIONER FULL_ALL - EPS 1.e-5 - &POLAR - DO_RAMAN T - PERIODIC_DIPOLE_OPERATOR F - &END - &END - &END - &DFT - BASIS_SET_FILE_NAME BASIS_SET - BASIS_SET_FILE_NAME BASIS_ADMM - CHARGE 1 - LSD - &QS - METHOD GAPW_XC - EPS_DEFAULT 1.e-10 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD NONE - EXCH_CORRECTION_FUNC PBEX - EXCH_SCALING_MODEL NONE - &END - &MGRID - CUTOFF 100 - REL_CUTOFF 40 - &END MGRID - &EFIELD - &END - &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 20 - EPS_SCF 1.0E-6 - &END SCF - &XC - &XC_FUNCTIONAL PBE0 - &END XC_FUNCTIONAL - &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &END DFT - &SUBSYS - &CELL - ABC [angstrom] 4.0 4.0 4.0 - PERIODIC NONE - &END - &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - &END COORD - &KIND O - BASIS_SET SZV-GTH-PADE - BASIS_SET AUX_FIT fit3 - POTENTIAL GTH-PBE-q6 - &END KIND - &KIND H - BASIS_SET SZV-GTH-PADE - BASIS_SET AUX_FIT fit3 - POTENTIAL GTH-PBE-q1 - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL PRINT_LEVEL LOW PROJECT Gdeb @@ -84,12 +5,90 @@ &END GLOBAL &DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .TRUE. - DE 0.005 - EPS_NO_ERROR_CHECK 5.e-5 -&END - + DE 0.005 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + EPS_NO_ERROR_CHECK 5.e-5 +&END DEBUG +&FORCE_EVAL + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME BASIS_SET + BASIS_SET_FILE_NAME BASIS_ADMM + CHARGE 1 + LSD + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC PBEX + EXCH_SCALING_MODEL NONE + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD + &EFIELD + &END EFIELD + &MGRID + CUTOFF 100 + REL_CUTOFF 40 + &END MGRID + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + EPS_DEFAULT 1.e-10 + METHOD GAPW_XC + &END QS + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 20 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF + &END SCF + &XC + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL + &END XC + &END DFT + &PROPERTIES + &LINRES + EPS 1.e-5 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + PERIODIC_DIPOLE_OPERATOR F + &END POLAR + &END LINRES + &END PROPERTIES + &SUBSYS + &CELL + ABC [angstrom] 4.0 4.0 4.0 + PERIODIC NONE + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND O + BASIS_SET SZV-GTH-PADE + BASIS_SET AUX_FIT fit3 + POTENTIAL GTH-PBE-q6 + &END KIND + &KIND H + BASIS_SET SZV-GTH-PADE + BASIS_SET AUX_FIT fit3 + POTENTIAL GTH-PBE-q1 + &END KIND + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-dft-filtermat/Si_bulk8-2.inp b/tests/QS/regtest-dft-filtermat/Si_bulk8-2.inp index a7fe23774e..59391c71bb 100644 --- a/tests/QS/regtest-dft-filtermat/Si_bulk8-2.inp +++ b/tests/QS/regtest-dft-filtermat/Si_bulk8-2.inp @@ -1,8 +1,14 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT Si_bulk8 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 300 &END MGRID @@ -10,28 +16,24 @@ EPS_DEFAULT 1.0E-12 &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 50 ADDED_MOS 16 - MAX_DIIS 100 CHOLESKY RESTORE - &SMEAR ON - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE [K] 300 - &END SMEAR + EPS_SCF 1.0E-6 + MAX_DIIS 100 + MAX_SCF 50 + SCF_GUESS ATOMIC &DIAGONALIZATION ALGORITHM FILTER_MATRIX &FILTER_MATRIX - FILTER_TEMPERATURE [K] 20000 AUTO_CUTOFF_SCALE 0.5 COLLECTIVE_COMMUNICATION ON + FILTER_TEMPERATURE [K] 20000 &END FILTER_MATRIX &END DIAGONALIZATION &MIXING - METHOD PULAY_MIXING ALPHA 0.2 BETA 0.2 + METHOD PULAY_MIXING NBUFFER 8 &END MIXING &OUTER_SCF @@ -42,22 +44,25 @@ &FILTER_MATRIX ON &END FILTER_MATRIX &END PRINT + &SMEAR ON + ELECTRONIC_TEMPERATURE [K] 300 + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS - &KIND Si - ELEMENT Si - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q4 - &END KIND &CELL - A 5.430697500 0.000000000 0.000000000 - B 0.000000000 5.430697500 0.000000000 - C 0.000000000 0.000000000 5.430697500 + A 5.430697500 0.000000000 0.000000000 + B 0.000000000 5.430697500 0.000000000 + C 0.000000000 0.000000000 5.430697500 MULTIPLE_UNIT_CELL 1 1 1 &END CELL &COORD @@ -70,22 +75,18 @@ Si 1.357674400 4.073023100 4.073023100 Si 4.073023100 4.073023100 1.357674400 &END COORD + &KIND Si + BASIS_SET DZVP-GTH-PADE + ELEMENT Si + POTENTIAL GTH-PADE-q4 + &END KIND &TOPOLOGY MULTIPLE_UNIT_CELL 1 1 1 &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END FORCES - &END PRINT &END FORCE_EVAL -&GLOBAL - PROJECT Si_bulk8 - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM -&END GLOBAL # &EXT_RESTART # RESTART_FILE_NAME A-1.restart # RESTART_DEFAULT T -# &END EXT_RESTART +# &END EXT_RESTART \ No newline at end of file diff --git a/tests/QS/regtest-dft-filtermat/Si_bulk8-3.inp b/tests/QS/regtest-dft-filtermat/Si_bulk8-3.inp index 89ca20f966..90aa44bce5 100644 --- a/tests/QS/regtest-dft-filtermat/Si_bulk8-3.inp +++ b/tests/QS/regtest-dft-filtermat/Si_bulk8-3.inp @@ -1,8 +1,14 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT Si_bulk8 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 300 &END MGRID @@ -10,28 +16,24 @@ EPS_DEFAULT 1.0E-12 &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 50 ADDED_MOS 16 - MAX_DIIS 100 CHOLESKY REDUCE - &SMEAR ON - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE [K] 300 - &END SMEAR + EPS_SCF 1.0E-6 + MAX_DIIS 100 + MAX_SCF 50 + SCF_GUESS ATOMIC &DIAGONALIZATION ALGORITHM FILTER_MATRIX &FILTER_MATRIX - FILTER_TEMPERATURE [K] 20000 AUTO_CUTOFF_SCALE 0.5 COLLECTIVE_COMMUNICATION OFF + FILTER_TEMPERATURE [K] 20000 &END FILTER_MATRIX &END DIAGONALIZATION &MIXING - METHOD PULAY_MIXING ALPHA 0.2 BETA 0.2 + METHOD PULAY_MIXING NBUFFER 8 &END MIXING &OUTER_SCF @@ -42,22 +44,25 @@ &FILTER_MATRIX ON &END FILTER_MATRIX &END PRINT + &SMEAR ON + ELECTRONIC_TEMPERATURE [K] 300 + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS - &KIND Si - ELEMENT Si - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q4 - &END KIND &CELL - A 5.430697500 0.000000000 0.000000000 - B 0.000000000 5.430697500 0.000000000 - C 0.000000000 0.000000000 5.430697500 + A 5.430697500 0.000000000 0.000000000 + B 0.000000000 5.430697500 0.000000000 + C 0.000000000 0.000000000 5.430697500 MULTIPLE_UNIT_CELL 1 1 1 &END CELL &COORD @@ -70,22 +75,18 @@ Si 1.357674400 4.073023100 4.073023100 Si 4.073023100 4.073023100 1.357674400 &END COORD + &KIND Si + BASIS_SET DZVP-GTH-PADE + ELEMENT Si + POTENTIAL GTH-PADE-q4 + &END KIND &TOPOLOGY MULTIPLE_UNIT_CELL 1 1 1 &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END FORCES - &END PRINT &END FORCE_EVAL -&GLOBAL - PROJECT Si_bulk8 - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM -&END GLOBAL # &EXT_RESTART # RESTART_FILE_NAME A-1.restart # RESTART_DEFAULT T -# &END EXT_RESTART +# &END EXT_RESTART \ No newline at end of file diff --git a/tests/QS/regtest-dft-filtermat/Si_bulk8-4.inp b/tests/QS/regtest-dft-filtermat/Si_bulk8-4.inp index 7c2b862cd7..1f30af2047 100644 --- a/tests/QS/regtest-dft-filtermat/Si_bulk8-4.inp +++ b/tests/QS/regtest-dft-filtermat/Si_bulk8-4.inp @@ -1,8 +1,14 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT Si_bulk8 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 300 &END MGRID @@ -10,28 +16,24 @@ EPS_DEFAULT 1.0E-12 &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 50 ADDED_MOS 16 - MAX_DIIS 100 CHOLESKY INVERSE - &SMEAR ON - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE [K] 300 - &END SMEAR + EPS_SCF 1.0E-6 + MAX_DIIS 100 + MAX_SCF 50 + SCF_GUESS ATOMIC &DIAGONALIZATION ALGORITHM FILTER_MATRIX &FILTER_MATRIX - FILTER_TEMPERATURE [K] 20000 AUTO_CUTOFF_SCALE 0.5 COLLECTIVE_COMMUNICATION OFF + FILTER_TEMPERATURE [K] 20000 &END FILTER_MATRIX &END DIAGONALIZATION &MIXING - METHOD PULAY_MIXING ALPHA 0.2 BETA 0.2 + METHOD PULAY_MIXING NBUFFER 8 &END MIXING &OUTER_SCF @@ -42,22 +44,25 @@ &FILTER_MATRIX ON &END FILTER_MATRIX &END PRINT + &SMEAR ON + ELECTRONIC_TEMPERATURE [K] 300 + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS - &KIND Si - ELEMENT Si - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q4 - &END KIND &CELL - A 5.430697500 0.000000000 0.000000000 - B 0.000000000 5.430697500 0.000000000 - C 0.000000000 0.000000000 5.430697500 + A 5.430697500 0.000000000 0.000000000 + B 0.000000000 5.430697500 0.000000000 + C 0.000000000 0.000000000 5.430697500 MULTIPLE_UNIT_CELL 1 1 1 &END CELL &COORD @@ -70,22 +75,18 @@ Si 1.357674400 4.073023100 4.073023100 Si 4.073023100 4.073023100 1.357674400 &END COORD + &KIND Si + BASIS_SET DZVP-GTH-PADE + ELEMENT Si + POTENTIAL GTH-PADE-q4 + &END KIND &TOPOLOGY MULTIPLE_UNIT_CELL 1 1 1 &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END FORCES - &END PRINT &END FORCE_EVAL -&GLOBAL - PROJECT Si_bulk8 - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM -&END GLOBAL # &EXT_RESTART # RESTART_FILE_NAME A-1.restart # RESTART_DEFAULT T -# &END EXT_RESTART +# &END EXT_RESTART \ No newline at end of file diff --git a/tests/QS/regtest-dft-filtermat/Si_bulk8-5.inp b/tests/QS/regtest-dft-filtermat/Si_bulk8-5.inp index 0d0ede9965..d617f16011 100644 --- a/tests/QS/regtest-dft-filtermat/Si_bulk8-5.inp +++ b/tests/QS/regtest-dft-filtermat/Si_bulk8-5.inp @@ -1,8 +1,14 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT Si_bulk8 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 300 &END MGRID @@ -10,28 +16,24 @@ EPS_DEFAULT 1.0E-12 &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 50 ADDED_MOS 16 - MAX_DIIS 100 CHOLESKY OFF - &SMEAR ON - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE [K] 300 - &END SMEAR + EPS_SCF 1.0E-6 + MAX_DIIS 100 + MAX_SCF 50 + SCF_GUESS ATOMIC &DIAGONALIZATION ALGORITHM FILTER_MATRIX &FILTER_MATRIX - FILTER_TEMPERATURE [K] 20000 AUTO_CUTOFF_SCALE 0.5 COLLECTIVE_COMMUNICATION OFF + FILTER_TEMPERATURE [K] 20000 &END FILTER_MATRIX &END DIAGONALIZATION &MIXING - METHOD PULAY_MIXING ALPHA 0.2 BETA 0.2 + METHOD PULAY_MIXING NBUFFER 8 &END MIXING &OUTER_SCF @@ -42,22 +44,25 @@ &FILTER_MATRIX ON &END FILTER_MATRIX &END PRINT + &SMEAR ON + ELECTRONIC_TEMPERATURE [K] 300 + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS - &KIND Si - ELEMENT Si - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q4 - &END KIND &CELL - A 5.430697500 0.000000000 0.000000000 - B 0.000000000 5.430697500 0.000000000 - C 0.000000000 0.000000000 5.430697500 + A 5.430697500 0.000000000 0.000000000 + B 0.000000000 5.430697500 0.000000000 + C 0.000000000 0.000000000 5.430697500 MULTIPLE_UNIT_CELL 1 1 1 &END CELL &COORD @@ -70,22 +75,18 @@ Si 1.357674400 4.073023100 4.073023100 Si 4.073023100 4.073023100 1.357674400 &END COORD + &KIND Si + BASIS_SET DZVP-GTH-PADE + ELEMENT Si + POTENTIAL GTH-PADE-q4 + &END KIND &TOPOLOGY MULTIPLE_UNIT_CELL 1 1 1 &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END FORCES - &END PRINT &END FORCE_EVAL -&GLOBAL - PROJECT Si_bulk8 - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM -&END GLOBAL # &EXT_RESTART # RESTART_FILE_NAME A-1.restart # RESTART_DEFAULT T -# &END EXT_RESTART +# &END EXT_RESTART \ No newline at end of file diff --git a/tests/QS/regtest-dft-filtermat/Si_bulk8.inp b/tests/QS/regtest-dft-filtermat/Si_bulk8.inp index da98678417..ec1dc6c1fe 100644 --- a/tests/QS/regtest-dft-filtermat/Si_bulk8.inp +++ b/tests/QS/regtest-dft-filtermat/Si_bulk8.inp @@ -1,8 +1,14 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT Si_bulk8 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 300 &END MGRID @@ -10,28 +16,24 @@ EPS_DEFAULT 1.0E-12 &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 50 ADDED_MOS 16 - MAX_DIIS 100 CHOLESKY RESTORE - &SMEAR ON - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE [K] 300 - &END SMEAR + EPS_SCF 1.0E-6 + MAX_DIIS 100 + MAX_SCF 50 + SCF_GUESS ATOMIC &DIAGONALIZATION ALGORITHM FILTER_MATRIX &FILTER_MATRIX - FILTER_TEMPERATURE [K] 20000 AUTO_CUTOFF_SCALE 0.5 COLLECTIVE_COMMUNICATION OFF + FILTER_TEMPERATURE [K] 20000 &END FILTER_MATRIX &END DIAGONALIZATION &MIXING - METHOD PULAY_MIXING ALPHA 0.2 BETA 0.2 + METHOD PULAY_MIXING NBUFFER 8 &END MIXING &OUTER_SCF @@ -42,22 +44,25 @@ &FILTER_MATRIX ON &END FILTER_MATRIX &END PRINT + &SMEAR ON + ELECTRONIC_TEMPERATURE [K] 300 + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS - &KIND Si - ELEMENT Si - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q4 - &END KIND &CELL - A 5.430697500 0.000000000 0.000000000 - B 0.000000000 5.430697500 0.000000000 - C 0.000000000 0.000000000 5.430697500 + A 5.430697500 0.000000000 0.000000000 + B 0.000000000 5.430697500 0.000000000 + C 0.000000000 0.000000000 5.430697500 MULTIPLE_UNIT_CELL 1 1 1 &END CELL &COORD @@ -70,22 +75,18 @@ Si 1.357674400 4.073023100 4.073023100 Si 4.073023100 4.073023100 1.357674400 &END COORD + &KIND Si + BASIS_SET DZVP-GTH-PADE + ELEMENT Si + POTENTIAL GTH-PADE-q4 + &END KIND &TOPOLOGY MULTIPLE_UNIT_CELL 1 1 1 &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END FORCES - &END PRINT &END FORCE_EVAL -&GLOBAL - PROJECT Si_bulk8 - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM -&END GLOBAL # &EXT_RESTART # RESTART_FILE_NAME A-1.restart # RESTART_DEFAULT T -# &END EXT_RESTART +# &END EXT_RESTART \ No newline at end of file diff --git a/tests/QS/regtest-dft-vdw-corr-1/ch4-ch4-gpw-vdw.inp b/tests/QS/regtest-dft-vdw-corr-1/ch4-ch4-gpw-vdw.inp index c39c019cb8..74307dab47 100644 --- a/tests/QS/regtest-dft-vdw-corr-1/ch4-ch4-gpw-vdw.inp +++ b/tests/QS/regtest-dft-vdw-corr-1/ch4-ch4-gpw-vdw.inp @@ -4,14 +4,16 @@ #CPQA INCLUDE ../sample_xyz/ch4-ch4-in.xyz ! -*- cp2k -*- &GLOBAL - PROJECT ch4-ch4-gpw-vdw PRINT_LEVEL LOW + PROJECT ch4-ch4-gpw-vdw RUN_TYPE ENERGY_FORCE &END GLOBAL + &MULTIPLE_FORCE_EVALS FORCE_EVAL_ORDER 2 3 MULTIPLE_SUBSYS F -&END +&END MULTIPLE_FORCE_EVALS + ! generic parameters @SET DFT PADE @SET EPS_SCF 1.0e-3 @@ -21,4 +23,4 @@ @SET METHOD QS @include ch4-ch4-force-env.inc @SET METHOD FIST -@include ch4-ch4-force-env.inc +@include ch4-ch4-force-env.inc \ No newline at end of file diff --git a/tests/QS/regtest-dft-vdw-corr-1/dftd2_t1.inp b/tests/QS/regtest-dft-vdw-corr-1/dftd2_t1.inp index dccccb90ff..ea7db5243f 100644 --- a/tests/QS/regtest-dft-vdw-corr-1/dftd2_t1.inp +++ b/tests/QS/regtest-dft-vdw-corr-1/dftd2_t1.inp @@ -1,16 +1,17 @@ &GLOBAL - PROJECT dftd2_t1 PRINT_LEVEL MEDIUM + PROJECT dftd2_t1 RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD QS &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID - NGRIDS 1 CUTOFF 100 + NGRIDS 1 &END MGRID &QS METHOD GPW @@ -22,41 +23,41 @@ SCF_GUESS ATOMIC &END SCF &XC + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL PAIR_POTENTIAL + &PAIR_POTENTIAL + REFERENCE_FUNCTIONAL PBE + TYPE DFTD2 + &END PAIR_POTENTIAL + &END VDW_POTENTIAL &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL PAIR_POTENTIAL - &PAIR_POTENTIAL - TYPE DFTD2 - REFERENCE_FUNCTIONAL PBE - &END PAIR_POTENTIAL - &END vdW_POTENTIAL &END XC &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - C 7.499969 9.250001 7.500000 - C 7.499969 5.750001 7.500000 - H 8.205969 8.887002 6.753000 - H 6.499969 8.887002 7.262000 - H 7.793968 8.887002 8.485001 - H 7.499969 10.340001 7.500000 - H 7.199968 6.113001 6.517000 - H 8.501968 6.113001 7.731000 - H 6.798969 6.113001 8.252001 - H 7.499969 4.660001 7.500000 + C 7.499969 9.250001 7.500000 + C 7.499969 5.750001 7.500000 + H 8.205969 8.887002 6.753000 + H 6.499969 8.887002 7.262000 + H 7.793968 8.887002 8.485001 + H 7.499969 10.340001 7.500000 + H 7.199968 6.113001 6.517000 + H 8.501968 6.113001 7.731000 + H 6.798969 6.113001 8.252001 + H 7.499969 4.660001 7.500000 &END COORD &KIND H BASIS_SET DZV-GTH POTENTIAL GTH-PBE-q1 - &END + &END KIND &KIND C BASIS_SET DZVP-GTH POTENTIAL GTH-PBE-q4 - &END + &END KIND &END SUBSYS -&END +&END FORCE_EVAL diff --git a/tests/QS/regtest-dft-vdw-corr-1/dftd2_t2.inp b/tests/QS/regtest-dft-vdw-corr-1/dftd2_t2.inp index 4d5af79a28..e912917c5c 100644 --- a/tests/QS/regtest-dft-vdw-corr-1/dftd2_t2.inp +++ b/tests/QS/regtest-dft-vdw-corr-1/dftd2_t2.inp @@ -1,52 +1,53 @@ &GLOBAL - PROJECT dftd2_t2 PRINT_LEVEL MEDIUM + PROJECT dftd2_t2 RUN_TYPE ENERGY_FORCE &END GLOBAL + &FORCE_EVAL METHOD QS &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL &MGRID - NGRIDS 1 CUTOFF 10 + NGRIDS 1 &END MGRID &QS METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - MAX_SCF 1 EPS_SCF 1.0e-0 + MAX_SCF 1 + SCF_GUESS ATOMIC &END SCF &XC + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL PAIR_POTENTIAL + &PAIR_POTENTIAL + EXP_PRE 24.e0 + REFERENCE_FUNCTIONAL PBE + TYPE DFTD2 + &END PAIR_POTENTIAL + &END VDW_POTENTIAL &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL PAIR_POTENTIAL - &PAIR_POTENTIAL - TYPE DFTD2 - REFERENCE_FUNCTIONAL PBE - EXP_PRE 24.e0 - &END PAIR_POTENTIAL - &END vdW_POTENTIAL &END XC &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - UNIT bohr - He 1.501 0.0 0.0 - He -1.500 0.0 0.0 - He 0.000 1.5 0.0 + UNIT bohr + He 1.501 0.0 0.0 + He -1.500 0.0 0.0 + He 0.000 1.5 0.0 &END COORD &KIND He BASIS_SET SZV-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q2 - &END + &END KIND &END SUBSYS -&END +&END FORCE_EVAL diff --git a/tests/QS/regtest-dft-vdw-corr-1/dftd2_t3.inp b/tests/QS/regtest-dft-vdw-corr-1/dftd2_t3.inp index 3c0196a203..8e7e741b07 100644 --- a/tests/QS/regtest-dft-vdw-corr-1/dftd2_t3.inp +++ b/tests/QS/regtest-dft-vdw-corr-1/dftd2_t3.inp @@ -1,54 +1,55 @@ &GLOBAL - PROJECT dftd2_t3 PRINT_LEVEL MEDIUM + PROJECT dftd2_t3 RUN_TYPE ENERGY_FORCE &END GLOBAL + &FORCE_EVAL METHOD QS STRESS_TENSOR ANALYTICAL - &PRINT - &FORCES - &END - &END &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL &MGRID - NGRIDS 1 CUTOFF 10 + NGRIDS 1 &END MGRID &QS METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - MAX_SCF 1 EPS_SCF 1.0e-0 + MAX_SCF 1 + SCF_GUESS ATOMIC &END SCF &XC + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL PAIR_POTENTIAL + &PAIR_POTENTIAL + R_CUTOFF 20. + SCALING 0.75e0 + TYPE DFTD2 + &END PAIR_POTENTIAL + &END VDW_POTENTIAL &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL PAIR_POTENTIAL - &PAIR_POTENTIAL - TYPE DFTD2 - SCALING 0.75e0 - R_CUTOFF 20. - &END PAIR_POTENTIAL - &END vdW_POTENTIAL &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 3.0 3.0 3.0 - &END + &END CELL &COORD - SCALED - He 0.5 0.5 0.5 + SCALED + He 0.5 0.5 0.5 &END COORD &KIND He BASIS_SET SZV-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q2 - &END + &END KIND &END SUBSYS -&END +&END FORCE_EVAL diff --git a/tests/QS/regtest-dft-vdw-corr-1/dftd2_t4.inp b/tests/QS/regtest-dft-vdw-corr-1/dftd2_t4.inp index fed1a95d7d..a8403b9994 100644 --- a/tests/QS/regtest-dft-vdw-corr-1/dftd2_t4.inp +++ b/tests/QS/regtest-dft-vdw-corr-1/dftd2_t4.inp @@ -1,77 +1,78 @@ &GLOBAL - PROJECT dftd2_t4 PRINT_LEVEL MEDIUM + PROJECT dftd2_t4 RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD QS &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID - NGRIDS 1 CUTOFF 100 + NGRIDS 1 &END MGRID &QS METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - MAX_SCF 1 EPS_SCF 1.0e-0 + MAX_SCF 1 + SCF_GUESS ATOMIC &END SCF &XC + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL PAIR_POTENTIAL + &PAIR_POTENTIAL + R_CUTOFF 20.e0 + SCALING 1.20e0 + TYPE DFTD2 + &END PAIR_POTENTIAL + &END VDW_POTENTIAL &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL PAIR_POTENTIAL - &PAIR_POTENTIAL - TYPE DFTD2 - SCALING 1.20e0 - R_CUTOFF 20.e0 - &END PAIR_POTENTIAL - &END vdW_POTENTIAL &END XC &END DFT &SUBSYS &CELL ABC 15.0 15.0 15.0 PERIODIC NONE - &END + &END CELL &COORD - UNIT bohr -C -1.98010325431824 -2.68657445907593 0.00000000000000 -C -2.74861383438110 -1.61655890941620 2.27939748764038 -C -2.74861383438110 -1.61655890941620 -2.27939748764038 -C -4.28362655639648 0.52375853061676 2.28081297874451 -C -5.04836320877075 1.59685885906219 0.00000000000000 -C -4.28362655639648 0.52375853061676 -2.28081297874451 -C 1.98010325431824 2.68657445907593 0.00000000000000 -C 2.74861383438110 1.61655890941620 -2.27939748764038 -C 2.74861383438110 1.61655890941620 2.27939748764038 -C 4.28362655639648 -0.52375853061676 -2.28081297874451 -C 5.04836320877075 -1.59685885906219 0.00000000000000 -C 4.28362655639648 -0.52375853061676 2.28081297874451 -H -2.14267301559448 -2.44163894653320 -4.04838991165161 -H -4.88020849227905 1.35362362861633 -4.05119180679321 -H -6.24184703826904 3.25650930404663 0.00000000000000 -H -4.88020849227905 1.35362362861633 4.05119180679321 -H -2.14267301559448 -2.44163894653320 4.04838991165161 -H -0.76727682352066 -4.33107376098633 0.00000000000000 -H 0.76727682352066 4.33107376098633 0.00000000000000 -H 2.14267301559448 2.44163894653320 4.04838991165161 -H 4.88020849227905 -1.35362362861633 4.05119180679321 -H 6.24184703826904 -3.25650930404663 0.00000000000000 -H 4.88020849227905 -1.35362362861633 -4.05119180679321 -H 2.14267301559448 2.44163894653320 -4.04838991165161 + UNIT bohr + C -1.98010325431824 -2.68657445907593 0.00000000000000 + C -2.74861383438110 -1.61655890941620 2.27939748764038 + C -2.74861383438110 -1.61655890941620 -2.27939748764038 + C -4.28362655639648 0.52375853061676 2.28081297874451 + C -5.04836320877075 1.59685885906219 0.00000000000000 + C -4.28362655639648 0.52375853061676 -2.28081297874451 + C 1.98010325431824 2.68657445907593 0.00000000000000 + C 2.74861383438110 1.61655890941620 -2.27939748764038 + C 2.74861383438110 1.61655890941620 2.27939748764038 + C 4.28362655639648 -0.52375853061676 -2.28081297874451 + C 5.04836320877075 -1.59685885906219 0.00000000000000 + C 4.28362655639648 -0.52375853061676 2.28081297874451 + H -2.14267301559448 -2.44163894653320 -4.04838991165161 + H -4.88020849227905 1.35362362861633 -4.05119180679321 + H -6.24184703826904 3.25650930404663 0.00000000000000 + H -4.88020849227905 1.35362362861633 4.05119180679321 + H -2.14267301559448 -2.44163894653320 4.04838991165161 + H -0.76727682352066 -4.33107376098633 0.00000000000000 + H 0.76727682352066 4.33107376098633 0.00000000000000 + H 2.14267301559448 2.44163894653320 4.04838991165161 + H 4.88020849227905 -1.35362362861633 4.05119180679321 + H 6.24184703826904 -3.25650930404663 0.00000000000000 + H 4.88020849227905 -1.35362362861633 -4.05119180679321 + H 2.14267301559448 2.44163894653320 -4.04838991165161 &END COORD &KIND H BASIS_SET DZV-GTH POTENTIAL GTH-PBE-q1 - &END + &END KIND &KIND C BASIS_SET DZVP-GTH POTENTIAL GTH-PBE-q4 - &END + &END KIND &END SUBSYS -&END +&END FORCE_EVAL diff --git a/tests/QS/regtest-dft-vdw-corr-1/dftd3_t1.inp b/tests/QS/regtest-dft-vdw-corr-1/dftd3_t1.inp index b568aa8049..6780e002f9 100644 --- a/tests/QS/regtest-dft-vdw-corr-1/dftd3_t1.inp +++ b/tests/QS/regtest-dft-vdw-corr-1/dftd3_t1.inp @@ -1,16 +1,17 @@ &GLOBAL - PROJECT dftd3_t1 PRINT_LEVEL MEDIUM + PROJECT dftd3_t1 RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD QS &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID - NGRIDS 1 CUTOFF 100 + NGRIDS 1 &END MGRID &QS METHOD GPW @@ -22,44 +23,44 @@ SCF_GUESS ATOMIC &END SCF &XC + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL PAIR_POTENTIAL + &PAIR_POTENTIAL + PARAMETER_FILE_NAME dftd3.dat + REFERENCE_FUNCTIONAL PBE + TYPE DFTD3 + &PRINT_DFTD + &END PRINT_DFTD + &END PAIR_POTENTIAL + &END VDW_POTENTIAL &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL PAIR_POTENTIAL - &PAIR_POTENTIAL - TYPE DFTD3 - PARAMETER_FILE_NAME dftd3.dat - REFERENCE_FUNCTIONAL PBE - &PRINT_DFTD - &END - &END PAIR_POTENTIAL - &END vdW_POTENTIAL &END XC &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - C 7.499969 9.250001 7.500000 - C 7.499969 5.750001 7.500000 - H 8.205969 8.887002 6.753000 - H 6.499969 8.887002 7.262000 - H 7.793968 8.887002 8.485001 - H 7.499969 10.340001 7.500000 - H 7.199968 6.113001 6.517000 - H 8.501968 6.113001 7.731000 - H 6.798969 6.113001 8.252001 - H 7.499969 4.660001 7.500000 + C 7.499969 9.250001 7.500000 + C 7.499969 5.750001 7.500000 + H 8.205969 8.887002 6.753000 + H 6.499969 8.887002 7.262000 + H 7.793968 8.887002 8.485001 + H 7.499969 10.340001 7.500000 + H 7.199968 6.113001 6.517000 + H 8.501968 6.113001 7.731000 + H 6.798969 6.113001 8.252001 + H 7.499969 4.660001 7.500000 &END COORD &KIND H BASIS_SET DZV-GTH POTENTIAL GTH-PBE-q1 - &END + &END KIND &KIND C BASIS_SET DZVP-GTH POTENTIAL GTH-PBE-q4 - &END + &END KIND &END SUBSYS -&END +&END FORCE_EVAL diff --git a/tests/QS/regtest-dft-vdw-corr-1/dftd3_t2.inp b/tests/QS/regtest-dft-vdw-corr-1/dftd3_t2.inp index 718bfab439..0196fa743e 100644 --- a/tests/QS/regtest-dft-vdw-corr-1/dftd3_t2.inp +++ b/tests/QS/regtest-dft-vdw-corr-1/dftd3_t2.inp @@ -1,53 +1,54 @@ &GLOBAL - PROJECT dftd3_t2 PRINT_LEVEL MEDIUM + PROJECT dftd3_t2 RUN_TYPE ENERGY_FORCE &END GLOBAL + &FORCE_EVAL METHOD QS &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL &MGRID - NGRIDS 1 CUTOFF 10 + NGRIDS 1 &END MGRID &QS METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - MAX_SCF 1 EPS_SCF 1.0e-0 + MAX_SCF 1 + SCF_GUESS ATOMIC &END SCF &XC + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL PAIR_POTENTIAL + &PAIR_POTENTIAL + CALCULATE_C9_TERM T + PARAMETER_FILE_NAME dftd3.dat + REFERENCE_FUNCTIONAL PBE + TYPE DFTD3 + &END PAIR_POTENTIAL + &END VDW_POTENTIAL &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL PAIR_POTENTIAL - &PAIR_POTENTIAL - TYPE DFTD3 - PARAMETER_FILE_NAME dftd3.dat - REFERENCE_FUNCTIONAL PBE - CALCULATE_C9_TERM T - &END PAIR_POTENTIAL - &END vdW_POTENTIAL &END XC &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - UNIT bohr - He 1.501 0.0 0.0 - He -1.500 0.0 0.0 - He 0.000 1.5 0.0 + UNIT bohr + He 1.501 0.0 0.0 + He -1.500 0.0 0.0 + He 0.000 1.5 0.0 &END COORD &KIND He BASIS_SET SZV-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q2 - &END + &END KIND &END SUBSYS -&END +&END FORCE_EVAL diff --git a/tests/QS/regtest-dft-vdw-corr-1/dftd3_t3.inp b/tests/QS/regtest-dft-vdw-corr-1/dftd3_t3.inp index 1b2f6f4b2e..06067caae9 100644 --- a/tests/QS/regtest-dft-vdw-corr-1/dftd3_t3.inp +++ b/tests/QS/regtest-dft-vdw-corr-1/dftd3_t3.inp @@ -1,56 +1,57 @@ &GLOBAL - PROJECT dftd3_t3 PRINT_LEVEL MEDIUM + PROJECT dftd3_t3 RUN_TYPE ENERGY_FORCE &END GLOBAL + &FORCE_EVAL METHOD QS STRESS_TENSOR ANALYTICAL - &PRINT - &FORCES - &END - &END &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL &MGRID - NGRIDS 1 CUTOFF 10 + NGRIDS 1 &END MGRID &QS METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - MAX_SCF 1 EPS_SCF 1.0e-0 + MAX_SCF 1 + SCF_GUESS ATOMIC &END SCF &XC + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL PAIR_POTENTIAL + &PAIR_POTENTIAL + CALCULATE_C9_TERM T + PARAMETER_FILE_NAME dftd3.dat + REFERENCE_FUNCTIONAL PBE + R_CUTOFF 7. + TYPE DFTD3 + &END PAIR_POTENTIAL + &END VDW_POTENTIAL &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL PAIR_POTENTIAL - &PAIR_POTENTIAL - TYPE DFTD3 - PARAMETER_FILE_NAME dftd3.dat - REFERENCE_FUNCTIONAL PBE - CALCULATE_C9_TERM T - R_CUTOFF 7. - &END PAIR_POTENTIAL - &END vdW_POTENTIAL &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 3.0 3.0 3.0 - &END + &END CELL &COORD - SCALED - He 0.5 0.5 0.5 + SCALED + He 0.5 0.5 0.5 &END COORD &KIND He BASIS_SET SZV-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q2 - &END + &END KIND &END SUBSYS -&END +&END FORCE_EVAL diff --git a/tests/QS/regtest-dft-vdw-corr-1/dftd3src1.inp b/tests/QS/regtest-dft-vdw-corr-1/dftd3src1.inp index a8620f9706..6614477dce 100644 --- a/tests/QS/regtest-dft-vdw-corr-1/dftd3src1.inp +++ b/tests/QS/regtest-dft-vdw-corr-1/dftd3src1.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT D3-SRC + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD QUICKSTEP &DFT @@ -25,6 +31,17 @@ &END OT &END SCF &XC + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL PAIR_POTENTIAL + &PAIR_POTENTIAL + CALCULATE_C9_TERM + PARAMETER_FILE_NAME dftd3.dat + REFERENCE_FUNCTIONAL B97-3c + R_CUTOFF 7.93766 + SHORT_RANGE_CORRECTION + TYPE DFTD3(BJ) + &END PAIR_POTENTIAL + &END VDW_POTENTIAL &XC_FUNCTIONAL &BECKE97 PARAMETRIZATION B97-3c @@ -36,17 +53,6 @@ XC_DERIV NN10_SMOOTH XC_SMOOTH_RHO NN10 &END XC_GRID - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL PAIR_POTENTIAL - &PAIR_POTENTIAL - TYPE DFTD3(BJ) - PARAMETER_FILE_NAME dftd3.dat - REFERENCE_FUNCTIONAL B97-3c - R_CUTOFF 7.93766 - CALCULATE_C9_TERM - SHORT_RANGE_CORRECTION - &END PAIR_POTENTIAL - &END vdW_POTENTIAL &END XC &END DFT &SUBSYS @@ -55,16 +61,16 @@ PERIODIC NONE &END CELL &COORD - C 7.499969 9.250001 7.500000 - C 7.499969 5.750001 7.500000 - H 8.205969 8.887002 6.753000 - H 6.499969 8.887002 7.262000 - H 7.793968 8.887002 8.485001 - H 7.499969 10.340001 7.500000 - H 7.199968 6.113001 6.517000 - H 8.501968 6.113001 7.731000 - H 6.798969 6.113001 8.252001 - H 7.499969 4.660001 7.500000 + C 7.499969 9.250001 7.500000 + C 7.499969 5.750001 7.500000 + H 8.205969 8.887002 6.753000 + H 6.499969 8.887002 7.262000 + H 7.793968 8.887002 8.485001 + H 7.499969 10.340001 7.500000 + H 7.199968 6.113001 6.517000 + H 8.501968 6.113001 7.731000 + H 6.798969 6.113001 8.252001 + H 7.499969 4.660001 7.500000 &END COORD &KIND H BASIS_SET DZVP-GTH @@ -76,10 +82,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL - -&GLOBAL - PRINT_LEVEL LOW - PROJECT D3-SRC - RUN_TYPE ENERGY -&END GLOBAL - diff --git a/tests/QS/regtest-dft-vdw-corr-1/dftd3src2.inp b/tests/QS/regtest-dft-vdw-corr-1/dftd3src2.inp index e95d5000a2..6984ba6782 100644 --- a/tests/QS/regtest-dft-vdw-corr-1/dftd3src2.inp +++ b/tests/QS/regtest-dft-vdw-corr-1/dftd3src2.inp @@ -1,3 +1,15 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT D3-SRC + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD QUICKSTEP &DFT @@ -14,14 +26,25 @@ &END QS &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC MAX_SCF 50 + SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS + MINIMIZER DIIS + PRECONDITIONER FULL_ALL &END OT &END SCF &XC + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL PAIR_POTENTIAL + &PAIR_POTENTIAL + CALCULATE_C9_TERM + PARAMETER_FILE_NAME dftd3.dat + REFERENCE_FUNCTIONAL B97-3c + R_CUTOFF 7.93766 + SHORT_RANGE_CORRECTION + TYPE DFTD3(BJ) + &END PAIR_POTENTIAL + &END VDW_POTENTIAL &XC_FUNCTIONAL &BECKE97 PARAMETRIZATION B97-3c @@ -33,17 +56,6 @@ XC_DERIV NN10_SMOOTH XC_SMOOTH_RHO NN10 &END XC_GRID - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL PAIR_POTENTIAL - &PAIR_POTENTIAL - TYPE DFTD3(BJ) - PARAMETER_FILE_NAME dftd3.dat - REFERENCE_FUNCTIONAL B97-3c - R_CUTOFF 7.93766 - CALCULATE_C9_TERM - SHORT_RANGE_CORRECTION - &END PAIR_POTENTIAL - &END vdW_POTENTIAL &END XC &END DFT &SUBSYS @@ -52,11 +64,11 @@ PERIODIC NONE &END CELL &COORD - C 7.499969 9.250001 7.500000 - H 8.205969 8.887002 6.753000 - H 6.499969 8.887002 7.262000 - H 7.793968 8.887002 8.485001 - H 7.499969 10.340001 7.500000 + C 7.499969 9.250001 7.500000 + H 8.205969 8.887002 6.753000 + H 6.499969 8.887002 7.262000 + H 7.793968 8.887002 8.485001 + H 7.499969 10.340001 7.500000 &END COORD &KIND H BASIS_SET DZVP-GTH @@ -68,15 +80,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL - -&GLOBAL - PRINT_LEVEL LOW - PROJECT D3-SRC - RUN_TYPE GEO_OPT -&END GLOBAL - -&MOTION - &GEO_OPT - MAX_ITER 1 - &END GEO_OPT -&END MOTION diff --git a/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF-cx.inp b/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF-cx.inp index b96092c12d..9c17408cf1 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF-cx.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF-cx.inp @@ -1,8 +1,9 @@ &GLOBAL + PRINT_LEVEL MEDIUM PROJECT argon RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL + &FORCE_EVAL METHOD QS &DFT @@ -20,7 +21,7 @@ MAX_SCF 3 SCF_GUESS ATOMIC &END SCF - @XCTYPE vdW-DF-cx +@XCTYPE vdW-DF-cx &END DFT &SUBSYS &CELL @@ -37,6 +38,6 @@ &KIND Ar BASIS_SET DZVP-MOLOPT-SR-GTH-q8 POTENTIAL GTH-PADE-q8 - &END + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF-cx0p.inp b/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF-cx0p.inp index bcb187e380..4fe8579e2e 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF-cx0p.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF-cx0p.inp @@ -1,8 +1,9 @@ &GLOBAL + PRINT_LEVEL MEDIUM PROJECT argon RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL + &FORCE_EVAL METHOD QS &DFT @@ -20,7 +21,7 @@ MAX_SCF 3 SCF_GUESS ATOMIC &END SCF - @XCTYPE vdW-DF-cx0p +@XCTYPE vdW-DF-cx0p &END DFT &SUBSYS &CELL @@ -35,6 +36,6 @@ &KIND Ar BASIS_SET DZVP-MOLOPT-SR-GTH-q8 POTENTIAL GTH-PADE-q8 - &END + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF-optB88.inp b/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF-optB88.inp index f12448aa0e..c865eeea1c 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF-optB88.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF-optB88.inp @@ -1,8 +1,9 @@ &GLOBAL + PRINT_LEVEL MEDIUM PROJECT argon RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL + &FORCE_EVAL METHOD QS &DFT @@ -20,7 +21,7 @@ MAX_SCF 3 SCF_GUESS ATOMIC &END SCF - @XCTYPE vdW-DF-optB88 +@XCTYPE vdW-DF-optB88 &END DFT &SUBSYS &CELL @@ -37,6 +38,6 @@ &KIND Ar BASIS_SET DZVP-MOLOPT-SR-GTH-q8 POTENTIAL GTH-PADE-q8 - &END + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF-optPBE.inp b/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF-optPBE.inp index 90e3764740..e7b17bbc55 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF-optPBE.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF-optPBE.inp @@ -1,8 +1,9 @@ &GLOBAL + PRINT_LEVEL MEDIUM PROJECT argon RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL + &FORCE_EVAL METHOD QS &DFT @@ -20,7 +21,7 @@ MAX_SCF 3 SCF_GUESS ATOMIC &END SCF - @XCTYPE vdW-DF-optPBE +@XCTYPE vdW-DF-optPBE &END DFT &SUBSYS &CELL @@ -37,6 +38,6 @@ &KIND Ar BASIS_SET DZVP-MOLOPT-SR-GTH-q8 POTENTIAL GTH-PADE-q8 - &END + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF1-C09.inp b/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF1-C09.inp index 13605557d8..38196d329d 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF1-C09.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF1-C09.inp @@ -1,8 +1,9 @@ &GLOBAL + PRINT_LEVEL MEDIUM PROJECT argon RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL + &FORCE_EVAL METHOD QS &DFT @@ -20,7 +21,7 @@ MAX_SCF 3 SCF_GUESS ATOMIC &END SCF - @XCTYPE vdW-DF1-C09 +@XCTYPE vdW-DF1-C09 &END DFT &SUBSYS &CELL @@ -37,6 +38,6 @@ &KIND Ar BASIS_SET DZVP-MOLOPT-SR-GTH-q8 POTENTIAL GTH-PADE-q8 - &END + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF1.inp b/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF1.inp index a265a54299..09e5a5259a 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF1.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF1.inp @@ -1,8 +1,9 @@ &GLOBAL + PRINT_LEVEL MEDIUM PROJECT argon RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL + &FORCE_EVAL METHOD QS &DFT @@ -20,7 +21,7 @@ MAX_SCF 3 SCF_GUESS ATOMIC &END SCF - @XCTYPE vdW-DF1 +@XCTYPE vdW-DF1 &END DFT &SUBSYS &CELL @@ -37,6 +38,6 @@ &KIND Ar BASIS_SET DZVP-MOLOPT-SR-GTH-q8 POTENTIAL GTH-PADE-q8 - &END + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF2-b86r.inp b/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF2-b86r.inp index 1424eced99..61f76080aa 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF2-b86r.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF2-b86r.inp @@ -1,8 +1,9 @@ &GLOBAL + PRINT_LEVEL MEDIUM PROJECT argon RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL + &FORCE_EVAL METHOD QS &DFT @@ -20,7 +21,7 @@ MAX_SCF 3 SCF_GUESS ATOMIC &END SCF - @XCTYPE vdW-DF2-b86r +@XCTYPE vdW-DF2-b86r &END DFT &SUBSYS &CELL @@ -37,6 +38,6 @@ &KIND Ar BASIS_SET DZVP-MOLOPT-SR-GTH-q8 POTENTIAL GTH-PADE-q8 - &END + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF2.inp b/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF2.inp index dc2e7d425f..f6d35a0c4d 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF2.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF2.inp @@ -1,8 +1,9 @@ &GLOBAL + PRINT_LEVEL MEDIUM PROJECT argon RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL + &FORCE_EVAL METHOD QS &DFT @@ -20,7 +21,7 @@ MAX_SCF 3 SCF_GUESS ATOMIC &END SCF - @XCTYPE vdW-DF2 +@XCTYPE vdW-DF2 &END DFT &SUBSYS &CELL @@ -37,6 +38,6 @@ &KIND Ar BASIS_SET DZVP-MOLOPT-SR-GTH-q8 POTENTIAL GTH-PADE-q8 - &END + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t10.inp b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t10.inp index c39fbc3607..b5c35cb41a 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t10.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t10.inp @@ -1,16 +1,18 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT dftd3_t10 RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW &END GLOBAL + &MOTION &MD ENSEMBLE NVE STEPS 5 - TIMESTEP 1.0 TEMPERATURE 300.0 - &END -&END + TIMESTEP 1.0 + &END MD +&END MOTION + &FORCE_EVAL METHOD QS &DFT @@ -23,47 +25,47 @@ METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - MAX_SCF 10 EPS_SCF 1.0e-5 + MAX_SCF 10 + SCF_GUESS ATOMIC &END SCF &XC + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL PAIR_POTENTIAL + &PAIR_POTENTIAL + ATOM_COORDINATION_NUMBERS 0.00 1 + ATOM_COORDINATION_NUMBERS 0.00 2 3 4 + CALCULATE_C9_TERM .TRUE. + EPS_CN 0.01 + LONG_RANGE_CORRECTION .TRUE. + PARAMETER_FILE_NAME dftd3.dat + REFERENCE_C9_TERM .TRUE. + REFERENCE_FUNCTIONAL PBE + R_CUTOFF 8. + TYPE DFTD3 + VERBOSE_OUTPUT + &PRINT_DFTD + &END PRINT_DFTD + &END PAIR_POTENTIAL + &END VDW_POTENTIAL &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL PAIR_POTENTIAL - &PAIR_POTENTIAL - TYPE DFTD3 - CALCULATE_C9_TERM .TRUE. - REFERENCE_C9_TERM .TRUE. - LONG_RANGE_CORRECTION .TRUE. - PARAMETER_FILE_NAME dftd3.dat - VERBOSE_OUTPUT - REFERENCE_FUNCTIONAL PBE - R_CUTOFF 8. - EPS_CN 0.01 - ATOM_COORDINATION_NUMBERS 0.00 1 - ATOM_COORDINATION_NUMBERS 0.00 2 3 4 - &PRINT_DFTD - &END - &END PAIR_POTENTIAL - &END vdW_POTENTIAL &END XC &END DFT &SUBSYS &CELL ABC 8.30 8.30 8.30 - &END + &END CELL &COORD - SCALED - Ar 0.0 0.0 0.0 - Ar 0.5 0.5 0.0 - Ar 0.5 0.0 0.5 - Ar 0.0 0.5 0.5 + SCALED + Ar 0.0 0.0 0.0 + Ar 0.5 0.5 0.0 + Ar 0.5 0.0 0.5 + Ar 0.0 0.5 0.5 &END COORD &KIND Ar BASIS_SET SZV-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q8 - &END + &END KIND &END SUBSYS -&END +&END FORCE_EVAL diff --git a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t11.inp b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t11.inp index b8e2729175..7062981b3c 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t11.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t11.inp @@ -1,39 +1,41 @@ &GLOBAL - PROJECT dftd3_t11 PRINT_LEVEL LOW + PROJECT dftd3_t11 RUN_TYPE CELL_OPT &END GLOBAL + &MOTION &CELL_OPT - TYPE GEO_OPT - OPTIMIZER CG - MAX_ITER 2 EXTERNAL_PRESSURE [bar] 1.0 - MAX_DR 0.02 - RMS_DR 0.01 - MAX_FORCE 0.0002 - RMS_FORCE 0.0001 KEEP_ANGLES + MAX_DR 0.02 + MAX_FORCE 0.0002 + MAX_ITER 2 + OPTIMIZER CG + RMS_DR 0.01 + RMS_FORCE 0.0001 + TYPE GEO_OPT &CG &LINE_SEARCH TYPE 2PNT &2PNT - &END - &END - &END - &END + &END 2PNT + &END LINE_SEARCH + &END CG + &END CELL_OPT &GEO_OPT MAX_ITER 3 MINIMIZER BFGS - &END + &END GEO_OPT &PRINT &RESTART &EACH CELL_OPT 1 - &END - &END - &END -&END + &END EACH + &END RESTART + &END PRINT +&END MOTION + &FORCE_EVAL METHOD QS STRESS_TENSOR ANALYTICAL @@ -47,42 +49,42 @@ METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - MAX_SCF 100 EPS_SCF 1.0e-5 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL PAIR_POTENTIAL + &PAIR_POTENTIAL + CALCULATE_C9_TERM .TRUE. + EPS_CN 0.01 + LONG_RANGE_CORRECTION .TRUE. + PARAMETER_FILE_NAME dftd3.dat + REFERENCE_C9_TERM .TRUE. + REFERENCE_FUNCTIONAL PBE + R_CUTOFF 8. + TYPE DFTD3 + &END PAIR_POTENTIAL + &END VDW_POTENTIAL &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL PAIR_POTENTIAL - &PAIR_POTENTIAL - TYPE DFTD3 - CALCULATE_C9_TERM .TRUE. - REFERENCE_C9_TERM .TRUE. - LONG_RANGE_CORRECTION .TRUE. - PARAMETER_FILE_NAME dftd3.dat - REFERENCE_FUNCTIONAL PBE - R_CUTOFF 8. - EPS_CN 0.01 - &END PAIR_POTENTIAL - &END vdW_POTENTIAL &END XC &END DFT &SUBSYS &CELL ABC 8.30 8.30 8.30 - &END + &END CELL &COORD - SCALED - Ar 0.0 0.0 0.0 - Ar 0.5 0.5 0.0 - Ar 0.5 0.0 0.5 - Ar 0.0 0.5 0.5 + SCALED + Ar 0.0 0.0 0.0 + Ar 0.5 0.5 0.0 + Ar 0.5 0.0 0.5 + Ar 0.0 0.5 0.5 &END COORD &KIND Ar BASIS_SET SZV-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q8 - &END + &END KIND &END SUBSYS -&END +&END FORCE_EVAL diff --git a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t12.inp b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t12.inp index 788a925f2e..dc478fa96e 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t12.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t12.inp @@ -1,16 +1,18 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT dftd3_t12 RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW &END GLOBAL + &MOTION &MD ENSEMBLE NVE STEPS 5 - TIMESTEP 1.0 TEMPERATURE 300.0 - &END -&END + TIMESTEP 1.0 + &END MD +&END MOTION + &FORCE_EVAL METHOD QS &DFT @@ -23,44 +25,44 @@ METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - MAX_SCF 10 EPS_SCF 1.0e-5 + MAX_SCF 10 + SCF_GUESS ATOMIC &END SCF &XC + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL PAIR_POTENTIAL + &PAIR_POTENTIAL + CALCULATE_C9_TERM .TRUE. + EPS_CN 0.01 + KIND_COORDINATION_NUMBERS 0.00 1 + LONG_RANGE_CORRECTION .TRUE. + PARAMETER_FILE_NAME dftd3.dat + REFERENCE_C9_TERM .TRUE. + REFERENCE_FUNCTIONAL PBE + R_CUTOFF 8. + TYPE DFTD3 + VERBOSE_OUTPUT + &END PAIR_POTENTIAL + &END VDW_POTENTIAL &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL PAIR_POTENTIAL - &PAIR_POTENTIAL - TYPE DFTD3 - CALCULATE_C9_TERM .TRUE. - REFERENCE_C9_TERM .TRUE. - LONG_RANGE_CORRECTION .TRUE. - PARAMETER_FILE_NAME dftd3.dat - VERBOSE_OUTPUT - REFERENCE_FUNCTIONAL PBE - R_CUTOFF 8. - EPS_CN 0.01 - KIND_COORDINATION_NUMBERS 0.00 1 - &END PAIR_POTENTIAL - &END vdW_POTENTIAL &END XC &END DFT &SUBSYS &CELL ABC 8.30 8.30 8.30 - &END + &END CELL &COORD - SCALED - Ar 0.0 0.0 0.0 - Ar 0.5 0.5 0.0 - Ar 0.5 0.0 0.5 - Ar 0.0 0.5 0.5 + SCALED + Ar 0.0 0.0 0.0 + Ar 0.5 0.5 0.0 + Ar 0.5 0.0 0.5 + Ar 0.0 0.5 0.5 &END COORD &KIND Ar BASIS_SET SZV-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q8 - &END + &END KIND &END SUBSYS -&END +&END FORCE_EVAL diff --git a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t13.inp b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t13.inp index 85a0182019..0fa006a450 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t13.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t13.inp @@ -1,14 +1,15 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT dftd3_t12 RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW &END GLOBAL + &MOTION &MD ENSEMBLE NVE STEPS 5 - TIMESTEP 1.0 TEMPERATURE 300.0 + TIMESTEP 1.0 &END MD &END MOTION @@ -30,43 +31,43 @@ SCF_GUESS ATOMIC &END SCF &XC + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL PAIR_POTENTIAL + &PAIR_POTENTIAL + CALCULATE_C9_TERM .TRUE. + EPS_CN 0.01 + KIND_COORDINATION_NUMBERS 0.00 1 + LONG_RANGE_CORRECTION .TRUE. + PARAMETER_FILE_NAME dftd3.dat + REFERENCE_C9_TERM .TRUE. + REFERENCE_FUNCTIONAL PBE + R_CUTOFF 8. + TYPE DFTD3 + VERBOSE_OUTPUT + &END PAIR_POTENTIAL + &END VDW_POTENTIAL &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL PAIR_POTENTIAL - &PAIR_POTENTIAL - TYPE DFTD3 - CALCULATE_C9_TERM .TRUE. - REFERENCE_C9_TERM .TRUE. - LONG_RANGE_CORRECTION .TRUE. - PARAMETER_FILE_NAME dftd3.dat - VERBOSE_OUTPUT - REFERENCE_FUNCTIONAL PBE - R_CUTOFF 8. - EPS_CN 0.01 - KIND_COORDINATION_NUMBERS 0.00 1 - &END PAIR_POTENTIAL - &END vdW_POTENTIAL &END XC &END DFT &SUBSYS &CELL ABC 8.30 8.30 8.30 - &END + &END CELL &COORD - SCALED - Ar 0.0 0.0 0.0 - Ar 0.5 0.5 0.0 - Ne 0.5 0.0 0.5 - Ne 0.0 0.5 0.5 + SCALED + Ar 0.0 0.0 0.0 + Ar 0.5 0.5 0.0 + Ne 0.5 0.0 0.5 + Ne 0.0 0.5 0.5 &END COORD &KIND Ar BASIS_SET SZV-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q8 - &END + &END KIND &KIND Ne BASIS_SET SZV-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q8 - &END + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t14.inp b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t14.inp index 2300be7ddf..9eab3762c9 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t14.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t14.inp @@ -1,16 +1,18 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT dftd3_t12 RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW &END GLOBAL + &MOTION &MD ENSEMBLE NVE STEPS 5 - TIMESTEP 1.0 TEMPERATURE 300.0 - &END -&END + TIMESTEP 1.0 + &END MD +&END MOTION + &FORCE_EVAL METHOD QS &DFT @@ -29,43 +31,43 @@ SCF_GUESS ATOMIC &END SCF &XC + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL PAIR_POTENTIAL + &PAIR_POTENTIAL + CALCULATE_C9_TERM .TRUE. + D3_EXCLUDE_KIND 2 + EPS_CN 0.01 + LONG_RANGE_CORRECTION .TRUE. + PARAMETER_FILE_NAME dftd3.dat + REFERENCE_C9_TERM .TRUE. + REFERENCE_FUNCTIONAL PBE + R_CUTOFF 8. + TYPE DFTD3 + VERBOSE_OUTPUT + &END PAIR_POTENTIAL + &END VDW_POTENTIAL &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL PAIR_POTENTIAL - &PAIR_POTENTIAL - TYPE DFTD3 - CALCULATE_C9_TERM .TRUE. - REFERENCE_C9_TERM .TRUE. - LONG_RANGE_CORRECTION .TRUE. - PARAMETER_FILE_NAME dftd3.dat - VERBOSE_OUTPUT - REFERENCE_FUNCTIONAL PBE - R_CUTOFF 8. - EPS_CN 0.01 - D3_EXCLUDE_KIND 2 - &END PAIR_POTENTIAL - &END vdW_POTENTIAL &END XC &END DFT &SUBSYS &CELL ABC 8.30 8.30 8.30 - &END + &END CELL &COORD - SCALED - Ar 0.0 0.0 0.0 - Ar 0.5 0.5 0.0 - Ne 0.5 0.0 0.5 - Ne 0.0 0.5 0.5 + SCALED + Ar 0.0 0.0 0.0 + Ar 0.5 0.5 0.0 + Ne 0.5 0.0 0.5 + Ne 0.0 0.5 0.5 &END COORD &KIND Ar BASIS_SET SZV-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q8 - &END + &END KIND &KIND Ne BASIS_SET SZV-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q8 - &END + &END KIND &END SUBSYS -&END +&END FORCE_EVAL diff --git a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t15.inp b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t15.inp index c11e703a3d..27687bec08 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t15.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t15.inp @@ -1,16 +1,18 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT dftd3_t12 RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW &END GLOBAL + &MOTION &MD ENSEMBLE NVE STEPS 5 - TIMESTEP 1.0 TEMPERATURE 300.0 - &END -&END + TIMESTEP 1.0 + &END MD +&END MOTION + &FORCE_EVAL METHOD QS &DFT @@ -29,44 +31,44 @@ SCF_GUESS ATOMIC &END SCF &XC + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL PAIR_POTENTIAL + &PAIR_POTENTIAL + CALCULATE_C9_TERM .TRUE. + D3_EXCLUDE_KIND_PAIR 2 2 + D3_EXCLUDE_KIND_PAIR 1 2 + EPS_CN 0.01 + LONG_RANGE_CORRECTION .TRUE. + PARAMETER_FILE_NAME dftd3.dat + REFERENCE_C9_TERM .TRUE. + REFERENCE_FUNCTIONAL PBE + R_CUTOFF 8. + TYPE DFTD3 + VERBOSE_OUTPUT + &END PAIR_POTENTIAL + &END VDW_POTENTIAL &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL PAIR_POTENTIAL - &PAIR_POTENTIAL - TYPE DFTD3 - CALCULATE_C9_TERM .TRUE. - REFERENCE_C9_TERM .TRUE. - LONG_RANGE_CORRECTION .TRUE. - PARAMETER_FILE_NAME dftd3.dat - VERBOSE_OUTPUT - REFERENCE_FUNCTIONAL PBE - R_CUTOFF 8. - EPS_CN 0.01 - D3_EXCLUDE_KIND_PAIR 2 2 - D3_EXCLUDE_KIND_PAIR 1 2 - &END PAIR_POTENTIAL - &END vdW_POTENTIAL &END XC &END DFT &SUBSYS &CELL ABC 8.30 8.30 8.30 - &END + &END CELL &COORD - SCALED - Ar 0.0 0.0 0.0 - Ar 0.5 0.5 0.0 - Ne 0.5 0.0 0.5 - Ne 0.0 0.5 0.5 + SCALED + Ar 0.0 0.0 0.0 + Ar 0.5 0.5 0.0 + Ne 0.5 0.0 0.5 + Ne 0.0 0.5 0.5 &END COORD &KIND Ar BASIS_SET SZV-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q8 - &END + &END KIND &KIND Ne BASIS_SET SZV-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q8 - &END + &END KIND &END SUBSYS -&END +&END FORCE_EVAL diff --git a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t16.inp b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t16.inp index 699096ee61..78d76d0fd7 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t16.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t16.inp @@ -1,15 +1,12 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT dftd3_t16 RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD QS STRESS_TENSOR ANALYTICAL - &PRINT - &STRESS_TENSOR ON - &END - &END &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL @@ -20,44 +17,48 @@ METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - MAX_SCF 10 EPS_SCF 1.0e-5 + MAX_SCF 10 + SCF_GUESS ATOMIC &END SCF &XC + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL PAIR_POTENTIAL + &PAIR_POTENTIAL + CALCULATE_C9_TERM .TRUE. + EPS_CN 0.01 + KIND_COORDINATION_NUMBERS 0.00 1 + LONG_RANGE_CORRECTION .TRUE. + PARAMETER_FILE_NAME dftd3.dat + REFERENCE_C9_TERM .TRUE. + REFERENCE_FUNCTIONAL PBE + R_CUTOFF 8. + TYPE DFTD3 + VERBOSE_OUTPUT + &END PAIR_POTENTIAL + &END VDW_POTENTIAL &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL PAIR_POTENTIAL - &PAIR_POTENTIAL - TYPE DFTD3 - CALCULATE_C9_TERM .TRUE. - REFERENCE_C9_TERM .TRUE. - LONG_RANGE_CORRECTION .TRUE. - PARAMETER_FILE_NAME dftd3.dat - VERBOSE_OUTPUT - REFERENCE_FUNCTIONAL PBE - R_CUTOFF 8. - EPS_CN 0.01 - KIND_COORDINATION_NUMBERS 0.00 1 - &END PAIR_POTENTIAL - &END vdW_POTENTIAL &END XC &END DFT + &PRINT + &STRESS_TENSOR ON + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL ABC 8.30 8.30 8.30 - &END + &END CELL &COORD - SCALED - Ar 0.0 0.0 0.0 - Ar 0.5 0.5 0.0 - Ar 0.5 0.0 0.5 - Ar 0.0 0.5 0.5 + SCALED + Ar 0.0 0.0 0.0 + Ar 0.5 0.5 0.0 + Ar 0.5 0.0 0.5 + Ar 0.0 0.5 0.5 &END COORD &KIND Ar BASIS_SET SZV-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q8 - &END + &END KIND &END SUBSYS -&END +&END FORCE_EVAL diff --git a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t4.inp b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t4.inp index 4ed0d2def5..d1f540296c 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t4.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t4.inp @@ -1,81 +1,82 @@ &GLOBAL - PROJECT dftd3_t4 PRINT_LEVEL MEDIUM + PROJECT dftd3_t4 RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD QS &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID - NGRIDS 1 CUTOFF 100 + NGRIDS 1 &END MGRID &QS METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - MAX_SCF 1 EPS_SCF 1.0e-0 + MAX_SCF 1 + SCF_GUESS ATOMIC &END SCF &XC + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL PAIR_POTENTIAL + &PAIR_POTENTIAL + CALCULATE_C9_TERM T + D3_SCALING 1.0e0 1.139e0 1.683e0 + PARAMETER_FILE_NAME dftd3.dat + R_CUTOFF 20.e0 + TYPE DFTD3 + &PRINT_DFTD + &END PRINT_DFTD + &END PAIR_POTENTIAL + &END VDW_POTENTIAL &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL PAIR_POTENTIAL - &PAIR_POTENTIAL - TYPE DFTD3 - PARAMETER_FILE_NAME dftd3.dat - D3_SCALING 1.0e0 1.139e0 1.683e0 - CALCULATE_C9_TERM T - R_CUTOFF 20.e0 - &PRINT_DFTD - &END - &END PAIR_POTENTIAL - &END vdW_POTENTIAL &END XC &END DFT &SUBSYS &CELL ABC 15.0 15.0 15.0 PERIODIC NONE - &END + &END CELL &COORD - UNIT bohr -C -1.98010325431824 -2.68657445907593 0.00000000000000 -C -2.74861383438110 -1.61655890941620 2.27939748764038 -C -2.74861383438110 -1.61655890941620 -2.27939748764038 -C -4.28362655639648 0.52375853061676 2.28081297874451 -C -5.04836320877075 1.59685885906219 0.00000000000000 -C -4.28362655639648 0.52375853061676 -2.28081297874451 -C 1.98010325431824 2.68657445907593 0.00000000000000 -C 2.74861383438110 1.61655890941620 -2.27939748764038 -C 2.74861383438110 1.61655890941620 2.27939748764038 -C 4.28362655639648 -0.52375853061676 -2.28081297874451 -C 5.04836320877075 -1.59685885906219 0.00000000000000 -C 4.28362655639648 -0.52375853061676 2.28081297874451 -H -2.14267301559448 -2.44163894653320 -4.04838991165161 -H -4.88020849227905 1.35362362861633 -4.05119180679321 -H -6.24184703826904 3.25650930404663 0.00000000000000 -H -4.88020849227905 1.35362362861633 4.05119180679321 -H -2.14267301559448 -2.44163894653320 4.04838991165161 -H -0.76727682352066 -4.33107376098633 0.00000000000000 -H 0.76727682352066 4.33107376098633 0.00000000000000 -H 2.14267301559448 2.44163894653320 4.04838991165161 -H 4.88020849227905 -1.35362362861633 4.05119180679321 -H 6.24184703826904 -3.25650930404663 0.00000000000000 -H 4.88020849227905 -1.35362362861633 -4.05119180679321 -H 2.14267301559448 2.44163894653320 -4.04838991165161 + UNIT bohr + C -1.98010325431824 -2.68657445907593 0.00000000000000 + C -2.74861383438110 -1.61655890941620 2.27939748764038 + C -2.74861383438110 -1.61655890941620 -2.27939748764038 + C -4.28362655639648 0.52375853061676 2.28081297874451 + C -5.04836320877075 1.59685885906219 0.00000000000000 + C -4.28362655639648 0.52375853061676 -2.28081297874451 + C 1.98010325431824 2.68657445907593 0.00000000000000 + C 2.74861383438110 1.61655890941620 -2.27939748764038 + C 2.74861383438110 1.61655890941620 2.27939748764038 + C 4.28362655639648 -0.52375853061676 -2.28081297874451 + C 5.04836320877075 -1.59685885906219 0.00000000000000 + C 4.28362655639648 -0.52375853061676 2.28081297874451 + H -2.14267301559448 -2.44163894653320 -4.04838991165161 + H -4.88020849227905 1.35362362861633 -4.05119180679321 + H -6.24184703826904 3.25650930404663 0.00000000000000 + H -4.88020849227905 1.35362362861633 4.05119180679321 + H -2.14267301559448 -2.44163894653320 4.04838991165161 + H -0.76727682352066 -4.33107376098633 0.00000000000000 + H 0.76727682352066 4.33107376098633 0.00000000000000 + H 2.14267301559448 2.44163894653320 4.04838991165161 + H 4.88020849227905 -1.35362362861633 4.05119180679321 + H 6.24184703826904 -3.25650930404663 0.00000000000000 + H 4.88020849227905 -1.35362362861633 -4.05119180679321 + H 2.14267301559448 2.44163894653320 -4.04838991165161 &END COORD &KIND H BASIS_SET DZV-GTH POTENTIAL GTH-PBE-q1 - &END + &END KIND &KIND C BASIS_SET DZVP-GTH POTENTIAL GTH-PBE-q4 - &END + &END KIND &END SUBSYS -&END +&END FORCE_EVAL diff --git a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t5.inp b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t5.inp index 6aae3f35f9..f081da575a 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t5.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t5.inp @@ -1,56 +1,58 @@ &GLOBAL - PROJECT dftd3_t5 PRINT_LEVEL MEDIUM + PROJECT dftd3_t5 RUN_TYPE GEO_OPT &END GLOBAL + &MOTION &GEO_OPT MAX_ITER 2 MINIMIZER BFGS - &END -&END + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD QS &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL &MGRID - NGRIDS 3 CUTOFF 240 + NGRIDS 3 &END MGRID &QS METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - MAX_SCF 100 EPS_SCF 1.0e-5 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL PAIR_POTENTIAL + &PAIR_POTENTIAL + PARAMETER_FILE_NAME dftd3.dat + REFERENCE_FUNCTIONAL PBE + TYPE DFTD3 + &END PAIR_POTENTIAL + &END VDW_POTENTIAL &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL PAIR_POTENTIAL - &PAIR_POTENTIAL - TYPE DFTD3 - PARAMETER_FILE_NAME dftd3.dat - REFERENCE_FUNCTIONAL PBE - &END PAIR_POTENTIAL - &END vdW_POTENTIAL &END XC &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - He 1.255 0.0 0.0 - He -1.255 0.0 0.0 + He 1.255 0.0 0.0 + He -1.255 0.0 0.0 &END COORD &KIND He BASIS_SET SZV-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q2 - &END + &END KIND &END SUBSYS -&END +&END FORCE_EVAL diff --git a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t6.inp b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t6.inp index 993895c359..3992f30a03 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t6.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t6.inp @@ -1,39 +1,41 @@ &GLOBAL - PROJECT dftd3_t6 PRINT_LEVEL LOW + PROJECT dftd3_t6 RUN_TYPE CELL_OPT &END GLOBAL + &MOTION &CELL_OPT - TYPE GEO_OPT - OPTIMIZER CG - MAX_ITER 2 EXTERNAL_PRESSURE [bar] 1.0 - MAX_DR 0.02 - RMS_DR 0.01 - MAX_FORCE 0.0002 - RMS_FORCE 0.0001 KEEP_ANGLES + MAX_DR 0.02 + MAX_FORCE 0.0002 + MAX_ITER 2 + OPTIMIZER CG + RMS_DR 0.01 + RMS_FORCE 0.0001 + TYPE GEO_OPT &CG &LINE_SEARCH TYPE 2PNT &2PNT - &END - &END - &END - &END + &END 2PNT + &END LINE_SEARCH + &END CG + &END CELL_OPT &GEO_OPT MAX_ITER 3 MINIMIZER BFGS - &END + &END GEO_OPT &PRINT &RESTART &EACH CELL_OPT 1 - &END - &END - &END -&END + &END EACH + &END RESTART + &END PRINT +&END MOTION + &FORCE_EVAL METHOD QS STRESS_TENSOR ANALYTICAL @@ -47,40 +49,40 @@ METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - MAX_SCF 100 EPS_SCF 1.0e-5 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL PAIR_POTENTIAL + &PAIR_POTENTIAL + CALCULATE_C9_TERM .FALSE. + EPS_CN 0.01 + PARAMETER_FILE_NAME dftd3.dat + REFERENCE_FUNCTIONAL PBE + R_CUTOFF 8. + TYPE DFTD3 + &END PAIR_POTENTIAL + &END VDW_POTENTIAL &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL PAIR_POTENTIAL - &PAIR_POTENTIAL - TYPE DFTD3 - CALCULATE_C9_TERM .FALSE. - PARAMETER_FILE_NAME dftd3.dat - REFERENCE_FUNCTIONAL PBE - R_CUTOFF 8. - EPS_CN 0.01 - &END PAIR_POTENTIAL - &END vdW_POTENTIAL &END XC &END DFT &SUBSYS &CELL ABC 8.30 8.30 8.30 - &END + &END CELL &COORD - SCALED - Ar 0.0 0.0 0.0 - Ar 0.5 0.5 0.0 - Ar 0.5 0.0 0.5 - Ar 0.0 0.5 0.5 + SCALED + Ar 0.0 0.0 0.0 + Ar 0.5 0.5 0.0 + Ar 0.5 0.0 0.5 + Ar 0.0 0.5 0.5 &END COORD &KIND Ar BASIS_SET SZV-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q8 - &END + &END KIND &END SUBSYS -&END +&END FORCE_EVAL diff --git a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t7.inp b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t7.inp index e2c9fede74..64e236064c 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t7.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t7.inp @@ -1,39 +1,41 @@ &GLOBAL - PROJECT dftd3_t7 PRINT_LEVEL LOW + PROJECT dftd3_t7 RUN_TYPE CELL_OPT &END GLOBAL + &MOTION &CELL_OPT - TYPE GEO_OPT - OPTIMIZER CG - MAX_ITER 2 EXTERNAL_PRESSURE [bar] 1.0 - MAX_DR 0.02 - RMS_DR 0.01 - MAX_FORCE 0.0002 - RMS_FORCE 0.0001 KEEP_ANGLES + MAX_DR 0.02 + MAX_FORCE 0.0002 + MAX_ITER 2 + OPTIMIZER CG + RMS_DR 0.01 + RMS_FORCE 0.0001 + TYPE GEO_OPT &CG &LINE_SEARCH TYPE 2PNT &2PNT - &END - &END - &END - &END + &END 2PNT + &END LINE_SEARCH + &END CG + &END CELL_OPT &GEO_OPT MAX_ITER 3 MINIMIZER BFGS - &END + &END GEO_OPT &PRINT &RESTART &EACH CELL_OPT 1 - &END - &END - &END -&END + &END EACH + &END RESTART + &END PRINT +&END MOTION + &FORCE_EVAL METHOD QS STRESS_TENSOR ANALYTICAL @@ -47,40 +49,40 @@ METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - MAX_SCF 100 EPS_SCF 1.0e-5 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL PAIR_POTENTIAL + &PAIR_POTENTIAL + CALCULATE_C9_TERM .TRUE. + EPS_CN 0.01 + PARAMETER_FILE_NAME dftd3.dat + REFERENCE_FUNCTIONAL PBE + R_CUTOFF 8. + TYPE DFTD3 + &END PAIR_POTENTIAL + &END VDW_POTENTIAL &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL PAIR_POTENTIAL - &PAIR_POTENTIAL - TYPE DFTD3 - CALCULATE_C9_TERM .TRUE. - PARAMETER_FILE_NAME dftd3.dat - REFERENCE_FUNCTIONAL PBE - R_CUTOFF 8. - EPS_CN 0.01 - &END PAIR_POTENTIAL - &END vdW_POTENTIAL &END XC &END DFT &SUBSYS &CELL ABC 8.30 8.30 8.30 - &END + &END CELL &COORD - SCALED - Ar 0.0 0.0 0.0 - Ar 0.5 0.5 0.0 - Ar 0.5 0.0 0.5 - Ar 0.0 0.5 0.5 + SCALED + Ar 0.0 0.0 0.0 + Ar 0.5 0.5 0.0 + Ar 0.5 0.0 0.5 + Ar 0.0 0.5 0.5 &END COORD &KIND Ar BASIS_SET SZV-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q8 - &END + &END KIND &END SUBSYS -&END +&END FORCE_EVAL diff --git a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t8.inp b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t8.inp index 620daf00e2..16e2bf0681 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t8.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t8.inp @@ -1,16 +1,18 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT dftd3_t8 RUN_TYPE MD - PRINT_LEVEL LOW &END GLOBAL + &MOTION &MD ENSEMBLE NVE STEPS 5 - TIMESTEP 1.0 TEMPERATURE 300.0 - &END -&END + TIMESTEP 1.0 + &END MD +&END MOTION + &FORCE_EVAL METHOD QS &DFT @@ -23,40 +25,40 @@ METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - MAX_SCF 10 EPS_SCF 1.0e-5 + MAX_SCF 10 + SCF_GUESS ATOMIC &END SCF &XC + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL PAIR_POTENTIAL + &PAIR_POTENTIAL + CALCULATE_C9_TERM .TRUE. + EPS_CN 0.01 + PARAMETER_FILE_NAME dftd3.dat + REFERENCE_FUNCTIONAL PBE + R_CUTOFF 8. + TYPE DFTD3 + &END PAIR_POTENTIAL + &END VDW_POTENTIAL &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL PAIR_POTENTIAL - &PAIR_POTENTIAL - TYPE DFTD3 - CALCULATE_C9_TERM .TRUE. - PARAMETER_FILE_NAME dftd3.dat - REFERENCE_FUNCTIONAL PBE - R_CUTOFF 8. - EPS_CN 0.01 - &END PAIR_POTENTIAL - &END vdW_POTENTIAL &END XC &END DFT &SUBSYS &CELL ABC 8.30 8.30 8.30 - &END + &END CELL &COORD - SCALED - Ar 0.0 0.0 0.0 - Ar 0.5 0.5 0.0 - Ar 0.5 0.0 0.5 - Ar 0.0 0.5 0.5 + SCALED + Ar 0.0 0.0 0.0 + Ar 0.5 0.5 0.0 + Ar 0.5 0.0 0.5 + Ar 0.0 0.5 0.5 &END COORD &KIND Ar BASIS_SET SZV-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q8 - &END + &END KIND &END SUBSYS -&END +&END FORCE_EVAL diff --git a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t9.inp b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t9.inp index 118c05966e..06c22dceea 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t9.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t9.inp @@ -1,16 +1,18 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT dftd3_t9 RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW &END GLOBAL + &MOTION &MD ENSEMBLE NVE STEPS 5 - TIMESTEP 1.0 TEMPERATURE 300.0 - &END -&END + TIMESTEP 1.0 + &END MD +&END MOTION + &FORCE_EVAL METHOD QS &DFT @@ -23,42 +25,42 @@ METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - MAX_SCF 10 EPS_SCF 1.0e-5 + MAX_SCF 10 + SCF_GUESS ATOMIC &END SCF &XC + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL PAIR_POTENTIAL + &PAIR_POTENTIAL + CALCULATE_C9_TERM .TRUE. + EPS_CN 0.01 + PARAMETER_FILE_NAME dftd3.dat + REFERENCE_C9_TERM .TRUE. + REFERENCE_FUNCTIONAL PBE + R_CUTOFF 8. + TYPE DFTD3 + VERBOSE_OUTPUT + &END PAIR_POTENTIAL + &END VDW_POTENTIAL &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL PAIR_POTENTIAL - &PAIR_POTENTIAL - TYPE DFTD3 - CALCULATE_C9_TERM .TRUE. - REFERENCE_C9_TERM .TRUE. - PARAMETER_FILE_NAME dftd3.dat - VERBOSE_OUTPUT - REFERENCE_FUNCTIONAL PBE - R_CUTOFF 8. - EPS_CN 0.01 - &END PAIR_POTENTIAL - &END vdW_POTENTIAL &END XC &END DFT &SUBSYS &CELL ABC 8.30 8.30 8.30 - &END + &END CELL &COORD - SCALED - Ar 0.0 0.0 0.0 - Ar 0.5 0.5 0.0 - Ar 0.5 0.0 0.5 - Ar 0.0 0.5 0.5 + SCALED + Ar 0.0 0.0 0.0 + Ar 0.5 0.5 0.0 + Ar 0.5 0.0 0.5 + Ar 0.0 0.5 0.5 &END COORD &KIND Ar BASIS_SET SZV-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q8 - &END + &END KIND &END SUBSYS -&END +&END FORCE_EVAL diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon-beef.inp b/tests/QS/regtest-dft-vdw-corr-3/argon-beef.inp index a700208717..1e3488dbb9 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/argon-beef.inp +++ b/tests/QS/regtest-dft-vdw-corr-3/argon-beef.inp @@ -1,9 +1,14 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL - &MGRID CUTOFF 250 NGRIDS 1 @@ -16,19 +21,17 @@ EPS_SCF 1.0E-6 MAX_DIIS 4 MAX_SCF 100 - SCF_GUESS ATOMIC &END SCF - &XC - &XC_FUNCTIONAL BEEFVDW - &END XC_FUNCTIONAL &VDW_POTENTIAL &NON_LOCAL - TYPE LMKLL - KERNEL_FILE_NAME vdW_kernel_table.dat + KERNEL_FILE_NAME vdW_kernel_table.dat + TYPE LMKLL &END NON_LOCAL &END VDW_POTENTIAL + &XC_FUNCTIONAL BEEFVDW + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -44,12 +47,6 @@ &KIND Ar BASIS_SET DZVP-MOLOPT-SR-GTH-q8 POTENTIAL GTH-PBE-q8 - &END + &END KIND &END SUBSYS &END FORCE_EVAL - -&GLOBAL - PROJECT H2O - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon05.inp b/tests/QS/regtest-dft-vdw-corr-3/argon05.inp index 2c412e4c01..ed1a350250 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/argon05.inp +++ b/tests/QS/regtest-dft-vdw-corr-3/argon05.inp @@ -1,8 +1,15 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT argon RUN_TYPE GEO_OPT - PRINT_LEVEL LOW &END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD QS &DFT @@ -15,11 +22,11 @@ METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - MAX_SCF 10 EPS_SCF 1.0e-4 + MAX_SCF 10 + SCF_GUESS ATOMIC &END SCF - @XCTYPE vdW-DF1 +@XCTYPE vdW-DF1 &END DFT &SUBSYS &CELL @@ -36,11 +43,6 @@ &KIND Ar BASIS_SET DZVP-MOLOPT-SR-GTH-q8 POTENTIAL GTH-PADE-q8 - &END + &END KIND &END SUBSYS &END FORCE_EVAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END GEO_OPT -&END MOTION diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon06.inp b/tests/QS/regtest-dft-vdw-corr-3/argon06.inp index d22fe6a50b..3de0a3d08d 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/argon06.inp +++ b/tests/QS/regtest-dft-vdw-corr-3/argon06.inp @@ -1,8 +1,15 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT argon RUN_TYPE GEO_OPT - PRINT_LEVEL LOW &END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD QS &DFT @@ -20,7 +27,7 @@ MAX_SCF 2 SCF_GUESS ATOMIC &END SCF - @XCTYPE vdW-DF2 +@XCTYPE vdW-DF2 &END DFT &SUBSYS &CELL @@ -37,11 +44,6 @@ &KIND Ar BASIS_SET DZVP-MOLOPT-SR-GTH-q8 POTENTIAL GTH-PADE-q8 - &END + &END KIND &END SUBSYS &END FORCE_EVAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END GEO_OPT -&END MOTION diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon07.inp b/tests/QS/regtest-dft-vdw-corr-3/argon07.inp index be431963da..e8fefc8f62 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/argon07.inp +++ b/tests/QS/regtest-dft-vdw-corr-3/argon07.inp @@ -1,19 +1,31 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT argon RUN_TYPE CELL_OPT - PRINT_LEVEL LOW &END GLOBAL + +&MOTION + &CELL_OPT + EXTERNAL_PRESSURE 0.0 + MAX_DR 0.003 + MAX_FORCE 0.00045 + MAX_ITER 2 + OPTIMIZER CG + RMS_DR 0.0015 + RMS_FORCE 0.0003 + TYPE DIRECT_CELL_OPT + &CG + &LINE_SEARCH + TYPE 2PNT + &2PNT + &END 2PNT + &END LINE_SEARCH + &END CG + &END CELL_OPT +&END MOTION + &FORCE_EVAL METHOD QS - &PRINT - &STRESS_TENSOR - COMPONENTS - &EACH - CELL_OPT 1 - &END EACH - ADD_LAST NUMERIC - &END STRESS_TENSOR - &END PRINT STRESS_TENSOR ANALYTICAL &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT @@ -30,8 +42,17 @@ MAX_SCF 2 SCF_GUESS ATOMIC &END SCF - @XCTYPE vdW-DF1 +@XCTYPE vdW-DF1 &END DFT + &PRINT + &STRESS_TENSOR + ADD_LAST NUMERIC + COMPONENTS + &EACH + CELL_OPT 1 + &END EACH + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL ABC 5.31 5.31 5.31 @@ -47,25 +68,6 @@ &KIND Ar BASIS_SET DZVP-MOLOPT-SR-GTH-q8 POTENTIAL GTH-PADE-q8 - &END + &END KIND &END SUBSYS &END FORCE_EVAL -&MOTION - &CELL_OPT - EXTERNAL_PRESSURE 0.0 - TYPE DIRECT_CELL_OPT - OPTIMIZER CG - MAX_ITER 2 - MAX_DR 0.003 - RMS_DR 0.0015 - MAX_FORCE 0.00045 - RMS_FORCE 0.0003 - &CG - &LINE_SEARCH - TYPE 2PNT - &2PNT - &END 2PNT - &END LINE_SEARCH - &END CG - &END CELL_OPT -&END MOTION diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon08.inp b/tests/QS/regtest-dft-vdw-corr-3/argon08.inp index f17d980e2a..4eaed64c9d 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/argon08.inp +++ b/tests/QS/regtest-dft-vdw-corr-3/argon08.inp @@ -1,8 +1,29 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT argon RUN_TYPE CELL_OPT - PRINT_LEVEL LOW &END GLOBAL + +&MOTION + &CELL_OPT + EXTERNAL_PRESSURE 0.0 + MAX_DR 0.003 + MAX_FORCE 0.00045 + MAX_ITER 2 + OPTIMIZER CG + RMS_DR 0.0015 + RMS_FORCE 0.0003 + TYPE DIRECT_CELL_OPT + &CG + &LINE_SEARCH + TYPE 2PNT + &2PNT + &END 2PNT + &END LINE_SEARCH + &END CG + &END CELL_OPT +&END MOTION + &FORCE_EVAL METHOD QS STRESS_TENSOR ANALYTICAL @@ -21,7 +42,7 @@ MAX_SCF 2 SCF_GUESS ATOMIC &END SCF - @XCTYPE vdW-DF1 +@XCTYPE vdW-DF1 &END DFT &SUBSYS &CELL @@ -38,25 +59,6 @@ &KIND Ar BASIS_SET DZVP-MOLOPT-SR-GTH-q8 POTENTIAL GTH-PADE-q8 - &END + &END KIND &END SUBSYS &END FORCE_EVAL -&MOTION - &CELL_OPT - EXTERNAL_PRESSURE 0.0 - TYPE DIRECT_CELL_OPT - OPTIMIZER CG - MAX_ITER 2 - MAX_DR 0.003 - RMS_DR 0.0015 - MAX_FORCE 0.00045 - RMS_FORCE 0.0003 - &CG - &LINE_SEARCH - TYPE 2PNT - &2PNT - &END 2PNT - &END LINE_SEARCH - &END CG - &END CELL_OPT -&END MOTION diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon09.inp b/tests/QS/regtest-dft-vdw-corr-3/argon09.inp index 9f92efa132..3bddcdec4c 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/argon09.inp +++ b/tests/QS/regtest-dft-vdw-corr-3/argon09.inp @@ -1,8 +1,18 @@ &GLOBAL + PRINT_LEVEL MEDIUM PROJECT argon RUN_TYPE MD - PRINT_LEVEL MEDIUM &END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD QS STRESS_TENSOR ANALYTICAL @@ -21,7 +31,7 @@ MAX_SCF 2 SCF_GUESS ATOMIC &END SCF - @XCTYPE vdW-DF1 +@XCTYPE vdW-DF1 &END DFT &SUBSYS &CELL @@ -38,14 +48,6 @@ &KIND Ar BASIS_SET DZVP-MOLOPT-SR-GTH-q8 POTENTIAL GTH-PADE-q8 - &END + &END KIND &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon10.inp b/tests/QS/regtest-dft-vdw-corr-3/argon10.inp index eb1a606c09..55c5639eda 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/argon10.inp +++ b/tests/QS/regtest-dft-vdw-corr-3/argon10.inp @@ -1,8 +1,24 @@ &GLOBAL + PRINT_LEVEL MEDIUM PROJECT argon RUN_TYPE MD - PRINT_LEVEL MEDIUM &END GLOBAL + +&MOTION + &MD + ENSEMBLE NPT_I + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &BAROSTAT + &END BAROSTAT + &THERMOSTAT + &NOSE + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD QS STRESS_TENSOR ANALYTICAL @@ -21,7 +37,7 @@ MAX_SCF 2 SCF_GUESS ATOMIC &END SCF - @XCTYPE vdW-DF1 +@XCTYPE vdW-DF1 &END DFT &SUBSYS &CELL @@ -38,20 +54,6 @@ &KIND Ar BASIS_SET DZVP-MOLOPT-SR-GTH-q8 POTENTIAL GTH-PADE-q8 - &END + &END KIND &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - ENSEMBLE NPT_I - STEPS 2 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &THERMOSTAT - &NOSE - &END - &END - &BAROSTAT - &END - &END MD -&END MOTION diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon11.inp b/tests/QS/regtest-dft-vdw-corr-3/argon11.inp index 28fbce554f..30ac69419a 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/argon11.inp +++ b/tests/QS/regtest-dft-vdw-corr-3/argon11.inp @@ -1,8 +1,29 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT argon RUN_TYPE CELL_OPT - PRINT_LEVEL LOW &END GLOBAL + +&MOTION + &CELL_OPT + EXTERNAL_PRESSURE 0.0 + MAX_DR 0.003 + MAX_FORCE 0.00045 + MAX_ITER 2 + OPTIMIZER CG + RMS_DR 0.0015 + RMS_FORCE 0.0003 + TYPE DIRECT_CELL_OPT + &CG + &LINE_SEARCH + TYPE 2PNT + &2PNT + &END 2PNT + &END LINE_SEARCH + &END CG + &END CELL_OPT +&END MOTION + &FORCE_EVAL METHOD QS STRESS_TENSOR ANALYTICAL @@ -22,22 +43,22 @@ SCF_GUESS ATOMIC &END SCF &XC + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL NON_LOCAL + &NON_LOCAL + CUTOFF 40 + KERNEL_FILE_NAME rVV10_kernel_table.dat + PARAMETERS 6.3 0.0093 + TYPE RVV10 + VERBOSE_OUTPUT + &END NON_LOCAL + &END VDW_POTENTIAL &XC_FUNCTIONAL - &GGA_X_RPW86 - &END GGA_X_RPW86 &GGA_C_PBE &END GGA_C_PBE + &GGA_X_RPW86 + &END GGA_X_RPW86 &END XC_FUNCTIONAL - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL NON_LOCAL - &NON_LOCAL - TYPE RVV10 - PARAMETERS 6.3 0.0093 - VERBOSE_OUTPUT - KERNEL_FILE_NAME rVV10_kernel_table.dat - CUTOFF 40 - &END NON_LOCAL - &END vdW_POTENTIAL &END XC &END DFT &SUBSYS @@ -55,25 +76,6 @@ &KIND Ar BASIS_SET DZVP-MOLOPT-SR-GTH-q8 POTENTIAL GTH-PADE-q8 - &END + &END KIND &END SUBSYS &END FORCE_EVAL -&MOTION - &CELL_OPT - EXTERNAL_PRESSURE 0.0 - TYPE DIRECT_CELL_OPT - OPTIMIZER CG - MAX_ITER 2 - MAX_DR 0.003 - RMS_DR 0.0015 - MAX_FORCE 0.00045 - RMS_FORCE 0.0003 - &CG - &LINE_SEARCH - TYPE 2PNT - &2PNT - &END 2PNT - &END LINE_SEARCH - &END CG - &END CELL_OPT -&END MOTION diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon12.inp b/tests/QS/regtest-dft-vdw-corr-3/argon12.inp index bbf3d67617..a7ae4dc4a7 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/argon12.inp +++ b/tests/QS/regtest-dft-vdw-corr-3/argon12.inp @@ -1,8 +1,29 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT argon RUN_TYPE CELL_OPT - PRINT_LEVEL LOW &END GLOBAL + +&MOTION + &CELL_OPT + EXTERNAL_PRESSURE 0.0 + MAX_DR 0.003 + MAX_FORCE 0.00045 + MAX_ITER 2 + OPTIMIZER CG + RMS_DR 0.0015 + RMS_FORCE 0.0003 + TYPE DIRECT_CELL_OPT + &CG + &LINE_SEARCH + TYPE 2PNT + &2PNT + &END 2PNT + &END LINE_SEARCH + &END CG + &END CELL_OPT +&END MOTION + &FORCE_EVAL METHOD QS STRESS_TENSOR ANALYTICAL @@ -22,29 +43,29 @@ SCF_GUESS ATOMIC &END SCF &XC + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL NON_LOCAL + &NON_LOCAL + CUTOFF 40 + KERNEL_FILE_NAME rVV10_kernel_table.dat + PARAMETERS 6.3 0.0093 + TYPE RVV10 + VERBOSE_OUTPUT + &END NON_LOCAL + &END VDW_POTENTIAL &XC_FUNCTIONAL - &GGA_X_RPW86 - &END GGA_X_RPW86 &GGA_C_PBE &END GGA_C_PBE + &GGA_X_RPW86 + &END GGA_X_RPW86 &END XC_FUNCTIONAL - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL NON_LOCAL - &NON_LOCAL - TYPE RVV10 - PARAMETERS 6.3 0.0093 - VERBOSE_OUTPUT - KERNEL_FILE_NAME rVV10_kernel_table.dat - CUTOFF 40 - &END NON_LOCAL - &END vdW_POTENTIAL &END XC &END DFT &SUBSYS &CELL ABC 5.31 5.31 5.31 &CELL_REF - ABC 6.0 6.0 6.0 + ABC 6.0 6.0 6.0 &END CELL_REF &END CELL &COORD @@ -57,25 +78,6 @@ &KIND Ar BASIS_SET DZVP-MOLOPT-SR-GTH-q8 POTENTIAL GTH-PADE-q8 - &END + &END KIND &END SUBSYS &END FORCE_EVAL -&MOTION - &CELL_OPT - EXTERNAL_PRESSURE 0.0 - TYPE DIRECT_CELL_OPT - OPTIMIZER CG - MAX_ITER 2 - MAX_DR 0.003 - RMS_DR 0.0015 - MAX_FORCE 0.00045 - RMS_FORCE 0.0003 - &CG - &LINE_SEARCH - TYPE 2PNT - &2PNT - &END 2PNT - &END LINE_SEARCH - &END CG - &END CELL_OPT -&END MOTION diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon13.inp b/tests/QS/regtest-dft-vdw-corr-3/argon13.inp index 4ed57c8a3a..62dbbf28e4 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/argon13.inp +++ b/tests/QS/regtest-dft-vdw-corr-3/argon13.inp @@ -1,8 +1,9 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT argon RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD QS &DFT @@ -22,7 +23,7 @@ MAX_SCF 10 SCF_GUESS ATOMIC &END SCF - @XCTYPE vdW-DF1 +@XCTYPE vdW-DF1 &END DFT &SUBSYS &CELL @@ -39,6 +40,6 @@ &KIND Ar BASIS_SET DZVP-MOLOPT-SR-GTH-q8 POTENTIAL GTH-PADE-q8 - &END + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon14.inp b/tests/QS/regtest-dft-vdw-corr-3/argon14.inp index f5ab6fada1..0cdda6c51c 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/argon14.inp +++ b/tests/QS/regtest-dft-vdw-corr-3/argon14.inp @@ -1,8 +1,9 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT argon RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD QS STRESS_TENSOR ANALYTICAL @@ -22,25 +23,25 @@ SCF_GUESS ATOMIC &END SCF &XC - &XC_GRID - USE_FINER_GRID - &END XC_GRID + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL NON_LOCAL + &NON_LOCAL + CUTOFF 40 + KERNEL_FILE_NAME rVV10_kernel_table.dat + PARAMETERS 6.3 0.0093 + TYPE RVV10 + VERBOSE_OUTPUT + &END NON_LOCAL + &END VDW_POTENTIAL &XC_FUNCTIONAL - &GGA_X_RPW86 - &END GGA_X_RPW86 &GGA_C_PBE &END GGA_C_PBE + &GGA_X_RPW86 + &END GGA_X_RPW86 &END XC_FUNCTIONAL - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL NON_LOCAL - &NON_LOCAL - TYPE RVV10 - PARAMETERS 6.3 0.0093 - VERBOSE_OUTPUT - KERNEL_FILE_NAME rVV10_kernel_table.dat - CUTOFF 40 - &END NON_LOCAL - &END vdW_POTENTIAL + &XC_GRID + USE_FINER_GRID + &END XC_GRID &END XC &END DFT &SUBSYS @@ -58,6 +59,6 @@ &KIND Ar BASIS_SET DZVP-MOLOPT-SR-GTH-q8 POTENTIAL GTH-PADE-q8 - &END + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t1.inp b/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t1.inp index 6305ccee31..aeac679b8a 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t1.inp +++ b/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t1.inp @@ -1,16 +1,17 @@ &GLOBAL - PROJECT dftd3_t1 PRINT_LEVEL MEDIUM + PROJECT dftd3_t1 RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD QS &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID - NGRIDS 1 CUTOFF 100 + NGRIDS 1 &END MGRID &QS METHOD GPW @@ -22,44 +23,44 @@ SCF_GUESS ATOMIC &END SCF &XC + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL PAIR_POTENTIAL + &PAIR_POTENTIAL + PARAMETER_FILE_NAME dftd3.dat + REFERENCE_FUNCTIONAL PBE + TYPE DFTD3(BJ) + &PRINT_DFTD + &END PRINT_DFTD + &END PAIR_POTENTIAL + &END VDW_POTENTIAL &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL PAIR_POTENTIAL - &PAIR_POTENTIAL - TYPE DFTD3(BJ) - PARAMETER_FILE_NAME dftd3.dat - REFERENCE_FUNCTIONAL PBE - &PRINT_DFTD - &END - &END PAIR_POTENTIAL - &END vdW_POTENTIAL &END XC &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - C 7.499969 9.250001 7.500000 - C 7.499969 5.750001 7.500000 - H 8.205969 8.887002 6.753000 - H 6.499969 8.887002 7.262000 - H 7.793968 8.887002 8.485001 - H 7.499969 10.340001 7.500000 - H 7.199968 6.113001 6.517000 - H 8.501968 6.113001 7.731000 - H 6.798969 6.113001 8.252001 - H 7.499969 4.660001 7.500000 + C 7.499969 9.250001 7.500000 + C 7.499969 5.750001 7.500000 + H 8.205969 8.887002 6.753000 + H 6.499969 8.887002 7.262000 + H 7.793968 8.887002 8.485001 + H 7.499969 10.340001 7.500000 + H 7.199968 6.113001 6.517000 + H 8.501968 6.113001 7.731000 + H 6.798969 6.113001 8.252001 + H 7.499969 4.660001 7.500000 &END COORD &KIND H BASIS_SET DZV-GTH POTENTIAL GTH-PBE-q1 - &END + &END KIND &KIND C BASIS_SET DZVP-GTH POTENTIAL GTH-PBE-q4 - &END + &END KIND &END SUBSYS -&END +&END FORCE_EVAL diff --git a/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t2.inp b/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t2.inp index a578041408..ce87ed11f3 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t2.inp +++ b/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t2.inp @@ -1,81 +1,82 @@ &GLOBAL - PROJECT dftd3_t4 PRINT_LEVEL MEDIUM + PROJECT dftd3_t4 RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD QS &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID - NGRIDS 1 CUTOFF 100 + NGRIDS 1 &END MGRID &QS METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - MAX_SCF 1 EPS_SCF 1.0e-0 + MAX_SCF 1 + SCF_GUESS ATOMIC &END SCF &XC + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL PAIR_POTENTIAL + &PAIR_POTENTIAL + CALCULATE_C9_TERM T + D3BJ_SCALING 1.0e0 0.4298e0 2.6996e0 4.2359e0 + PARAMETER_FILE_NAME dftd3.dat + R_CUTOFF 20.e0 + TYPE DFTD3(BJ) + &PRINT_DFTD + &END PRINT_DFTD + &END PAIR_POTENTIAL + &END VDW_POTENTIAL &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL PAIR_POTENTIAL - &PAIR_POTENTIAL - TYPE DFTD3(BJ) - PARAMETER_FILE_NAME dftd3.dat - D3BJ_SCALING 1.0e0 0.4298e0 2.6996e0 4.2359e0 - CALCULATE_C9_TERM T - R_CUTOFF 20.e0 - &PRINT_DFTD - &END - &END PAIR_POTENTIAL - &END vdW_POTENTIAL &END XC &END DFT &SUBSYS &CELL ABC 15.0 15.0 15.0 PERIODIC NONE - &END + &END CELL &COORD - UNIT bohr -C -1.98010325431824 -2.68657445907593 0.00000000000000 -C -2.74861383438110 -1.61655890941620 2.27939748764038 -C -2.74861383438110 -1.61655890941620 -2.27939748764038 -C -4.28362655639648 0.52375853061676 2.28081297874451 -C -5.04836320877075 1.59685885906219 0.00000000000000 -C -4.28362655639648 0.52375853061676 -2.28081297874451 -C 1.98010325431824 2.68657445907593 0.00000000000000 -C 2.74861383438110 1.61655890941620 -2.27939748764038 -C 2.74861383438110 1.61655890941620 2.27939748764038 -C 4.28362655639648 -0.52375853061676 -2.28081297874451 -C 5.04836320877075 -1.59685885906219 0.00000000000000 -C 4.28362655639648 -0.52375853061676 2.28081297874451 -H -2.14267301559448 -2.44163894653320 -4.04838991165161 -H -4.88020849227905 1.35362362861633 -4.05119180679321 -H -6.24184703826904 3.25650930404663 0.00000000000000 -H -4.88020849227905 1.35362362861633 4.05119180679321 -H -2.14267301559448 -2.44163894653320 4.04838991165161 -H -0.76727682352066 -4.33107376098633 0.00000000000000 -H 0.76727682352066 4.33107376098633 0.00000000000000 -H 2.14267301559448 2.44163894653320 4.04838991165161 -H 4.88020849227905 -1.35362362861633 4.05119180679321 -H 6.24184703826904 -3.25650930404663 0.00000000000000 -H 4.88020849227905 -1.35362362861633 -4.05119180679321 -H 2.14267301559448 2.44163894653320 -4.04838991165161 + UNIT bohr + C -1.98010325431824 -2.68657445907593 0.00000000000000 + C -2.74861383438110 -1.61655890941620 2.27939748764038 + C -2.74861383438110 -1.61655890941620 -2.27939748764038 + C -4.28362655639648 0.52375853061676 2.28081297874451 + C -5.04836320877075 1.59685885906219 0.00000000000000 + C -4.28362655639648 0.52375853061676 -2.28081297874451 + C 1.98010325431824 2.68657445907593 0.00000000000000 + C 2.74861383438110 1.61655890941620 -2.27939748764038 + C 2.74861383438110 1.61655890941620 2.27939748764038 + C 4.28362655639648 -0.52375853061676 -2.28081297874451 + C 5.04836320877075 -1.59685885906219 0.00000000000000 + C 4.28362655639648 -0.52375853061676 2.28081297874451 + H -2.14267301559448 -2.44163894653320 -4.04838991165161 + H -4.88020849227905 1.35362362861633 -4.05119180679321 + H -6.24184703826904 3.25650930404663 0.00000000000000 + H -4.88020849227905 1.35362362861633 4.05119180679321 + H -2.14267301559448 -2.44163894653320 4.04838991165161 + H -0.76727682352066 -4.33107376098633 0.00000000000000 + H 0.76727682352066 4.33107376098633 0.00000000000000 + H 2.14267301559448 2.44163894653320 4.04838991165161 + H 4.88020849227905 -1.35362362861633 4.05119180679321 + H 6.24184703826904 -3.25650930404663 0.00000000000000 + H 4.88020849227905 -1.35362362861633 -4.05119180679321 + H 2.14267301559448 2.44163894653320 -4.04838991165161 &END COORD &KIND H BASIS_SET DZV-GTH POTENTIAL GTH-PBE-q1 - &END + &END KIND &KIND C BASIS_SET DZVP-GTH POTENTIAL GTH-PBE-q4 - &END + &END KIND &END SUBSYS -&END +&END FORCE_EVAL diff --git a/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t3.inp b/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t3.inp index 9217f314c4..48afc0254a 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t3.inp +++ b/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t3.inp @@ -1,16 +1,18 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT dftd3_t9 RUN_TYPE MD - PRINT_LEVEL LOW &END GLOBAL + &MOTION &MD ENSEMBLE NVE STEPS 5 - TIMESTEP 1.0 TEMPERATURE 300.0 - &END -&END + TIMESTEP 1.0 + &END MD +&END MOTION + &FORCE_EVAL METHOD QS &DFT @@ -23,42 +25,42 @@ METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - MAX_SCF 10 EPS_SCF 1.0e-5 + MAX_SCF 10 + SCF_GUESS ATOMIC &END SCF &XC + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL PAIR_POTENTIAL + &PAIR_POTENTIAL + CALCULATE_C9_TERM .TRUE. + EPS_CN 0.01 + PARAMETER_FILE_NAME dftd3.dat + REFERENCE_C9_TERM .TRUE. + REFERENCE_FUNCTIONAL PBE + R_CUTOFF 8. + TYPE DFTD3(BJ) + VERBOSE_OUTPUT + &END PAIR_POTENTIAL + &END VDW_POTENTIAL &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL PAIR_POTENTIAL - &PAIR_POTENTIAL - TYPE DFTD3(BJ) - CALCULATE_C9_TERM .TRUE. - REFERENCE_C9_TERM .TRUE. - PARAMETER_FILE_NAME dftd3.dat - VERBOSE_OUTPUT - REFERENCE_FUNCTIONAL PBE - R_CUTOFF 8. - EPS_CN 0.01 - &END PAIR_POTENTIAL - &END vdW_POTENTIAL &END XC &END DFT &SUBSYS &CELL ABC 8.30 8.30 8.30 - &END + &END CELL &COORD - SCALED - Ar 0.0 0.0 0.0 - Ar 0.5 0.5 0.0 - Ar 0.5 0.0 0.5 - Ar 0.0 0.5 0.5 + SCALED + Ar 0.0 0.0 0.0 + Ar 0.5 0.5 0.0 + Ar 0.5 0.0 0.5 + Ar 0.0 0.5 0.5 &END COORD &KIND Ar BASIS_SET SZV-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q8 - &END + &END KIND &END SUBSYS -&END +&END FORCE_EVAL diff --git a/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t4.inp b/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t4.inp index 35b2469e55..540a19f4fc 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t4.inp +++ b/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t4.inp @@ -1,39 +1,41 @@ &GLOBAL - PROJECT dftd3_t11 PRINT_LEVEL LOW + PROJECT dftd3_t11 RUN_TYPE CELL_OPT &END GLOBAL + &MOTION &CELL_OPT - TYPE GEO_OPT - OPTIMIZER CG - MAX_ITER 2 EXTERNAL_PRESSURE [bar] 1.0 - MAX_DR 0.02 - RMS_DR 0.01 - MAX_FORCE 0.0002 - RMS_FORCE 0.0001 KEEP_ANGLES + MAX_DR 0.02 + MAX_FORCE 0.0002 + MAX_ITER 2 + OPTIMIZER CG + RMS_DR 0.01 + RMS_FORCE 0.0001 + TYPE GEO_OPT &CG &LINE_SEARCH TYPE 2PNT &2PNT - &END - &END - &END - &END + &END 2PNT + &END LINE_SEARCH + &END CG + &END CELL_OPT &GEO_OPT MAX_ITER 3 MINIMIZER BFGS - &END + &END GEO_OPT &PRINT &RESTART &EACH CELL_OPT 1 - &END - &END - &END -&END + &END EACH + &END RESTART + &END PRINT +&END MOTION + &FORCE_EVAL METHOD QS STRESS_TENSOR ANALYTICAL @@ -47,42 +49,42 @@ METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - MAX_SCF 100 EPS_SCF 1.0e-5 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL PAIR_POTENTIAL + &PAIR_POTENTIAL + CALCULATE_C9_TERM .TRUE. + EPS_CN 0.01 + LONG_RANGE_CORRECTION .TRUE. + PARAMETER_FILE_NAME dftd3.dat + REFERENCE_C9_TERM .TRUE. + REFERENCE_FUNCTIONAL PBE + R_CUTOFF 8. + TYPE DFTD3(BJ) + &END PAIR_POTENTIAL + &END VDW_POTENTIAL &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL PAIR_POTENTIAL - &PAIR_POTENTIAL - TYPE DFTD3(BJ) - CALCULATE_C9_TERM .TRUE. - REFERENCE_C9_TERM .TRUE. - LONG_RANGE_CORRECTION .TRUE. - PARAMETER_FILE_NAME dftd3.dat - REFERENCE_FUNCTIONAL PBE - R_CUTOFF 8. - EPS_CN 0.01 - &END PAIR_POTENTIAL - &END vdW_POTENTIAL &END XC &END DFT &SUBSYS &CELL ABC 8.30 8.30 8.30 - &END + &END CELL &COORD - SCALED - Ar 0.0 0.0 0.0 - Ar 0.5 0.5 0.0 - Ar 0.5 0.0 0.5 - Ar 0.0 0.5 0.5 + SCALED + Ar 0.0 0.0 0.0 + Ar 0.5 0.5 0.0 + Ar 0.5 0.0 0.5 + Ar 0.0 0.5 0.5 &END COORD &KIND Ar BASIS_SET SZV-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q8 - &END + &END KIND &END SUBSYS -&END +&END FORCE_EVAL diff --git a/tests/QS/regtest-dlaf/H2O-6.inp b/tests/QS/regtest-dlaf/H2O-6.inp index 2232f54b14..379e319335 100644 --- a/tests/QS/regtest-dlaf/H2O-6.inp +++ b/tests/QS/regtest-dlaf/H2O-6.inp @@ -1,7 +1,7 @@ &GLOBAL + DLAF_NEIGVEC_MIN 3 EPS_CHECK_DIAG 1.0E-14 PREFERRED_DIAG_LIBRARY DLAF - DLAF_NEIGVEC_MIN 3 PRINT_LEVEL low PROJECT H2O-6 &END GLOBAL @@ -32,9 +32,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE diff --git a/tests/QS/regtest-dm-ls-scf-1/H2-big-1.inp b/tests/QS/regtest-dm-ls-scf-1/H2-big-1.inp index bb471eb6b7..22347c2333 100644 --- a/tests/QS/regtest-dm-ls-scf-1/H2-big-1.inp +++ b/tests/QS/regtest-dm-ls-scf-1/H2-big-1.inp @@ -12,30 +12,30 @@ ! LSD BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-4 + EPS_SCF 1.0E-5 + MAX_SCF 4 + MU -0.1 + PERFORM_MU_SCAN OFF + REPORT_ALL_SPARSITIES ON + S_INVERSION SIGN_SQRT + S_PRECONDITIONER ATOMIC + &END LS_SCF &MGRID CUTOFF 100 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID &QS EPS_DEFAULT 1.0E-7 LS_SCF &END QS - &LS_SCF - MAX_SCF 4 - EPS_FILTER 1.0E-4 - EPS_SCF 1.0E-5 - MU -0.1 - S_PRECONDITIONER ATOMIC - S_INVERSION SIGN_SQRT - REPORT_ALL_SPARSITIES ON - PERFORM_MU_SCAN OFF - &END &SCF EPS_SCF 1.0E-8 - &END + &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL @@ -56,27 +56,29 @@ &END KIND &TOPOLOGY MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2-big-1 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW &TIMINGS ! explicitly test timing MPI TIME_MPI - &END -! TRACE -! TRACE_MASTER -! TRACE_MAX 1000 + &END TIMINGS + ! TRACE + ! TRACE_MASTER + ! TRACE_MAX 1000 &END GLOBAL + &MOTION &MD - ENSEMBLE NVE - TIMESTEP 0.1 - TEMPERATURE 300 - STEPS 10 - &END -&END + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300 + TIMESTEP 0.1 + &END MD +&END MOTION diff --git a/tests/QS/regtest-dm-ls-scf-1/H2-big-10.inp b/tests/QS/regtest-dm-ls-scf-1/H2-big-10.inp index 567dc8aa3b..2b299e80ba 100644 --- a/tests/QS/regtest-dm-ls-scf-1/H2-big-10.inp +++ b/tests/QS/regtest-dm-ls-scf-1/H2-big-10.inp @@ -12,31 +12,31 @@ ! LSD BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-4 + EPS_SCF 1.0E-5 + EXTRAPOLATION_ORDER 0 + MAX_SCF 10 + MU 0.3 + PERFORM_MU_SCAN OFF + REPORT_ALL_SPARSITIES OFF + S_INVERSION SIGN_SQRT + S_PRECONDITIONER ATOMIC + &END LS_SCF &MGRID CUTOFF 100 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID &QS EPS_DEFAULT 1.0E-7 LS_SCF &END QS - &LS_SCF - MAX_SCF 10 - EPS_FILTER 1.0E-4 - EPS_SCF 1.0E-5 - MU 0.3 - S_PRECONDITIONER ATOMIC - S_INVERSION SIGN_SQRT - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - EXTRAPOLATION_ORDER 0 - &END &SCF EPS_SCF 1.0E-8 - &END + &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL @@ -57,23 +57,25 @@ &END KIND &TOPOLOGY MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2-big-10 RUN_TYPE MD - PRINT_LEVEL MEDIUM ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -! TRACE -! TRACE_MASTER -! TRACE_MAX 1000 + ! TRACE + ! TRACE_MASTER + ! TRACE_MAX 1000 &END GLOBAL + &MOTION &MD - ENSEMBLE NVE - TIMESTEP 0.1 - TEMPERATURE 300 - STEPS 3 - &END -&END + ENSEMBLE NVE + STEPS 3 + TEMPERATURE 300 + TIMESTEP 0.1 + &END MD +&END MOTION diff --git a/tests/QS/regtest-dm-ls-scf-1/H2-big-11.inp b/tests/QS/regtest-dm-ls-scf-1/H2-big-11.inp index 72f662b9f1..341c6dd812 100644 --- a/tests/QS/regtest-dm-ls-scf-1/H2-big-11.inp +++ b/tests/QS/regtest-dm-ls-scf-1/H2-big-11.inp @@ -9,33 +9,33 @@ &FORCE_EVAL METHOD Quickstep &DFT - LSD BASIS_SET_FILE_NAME BASIS_MOLOPT + LSD POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-4 + EPS_SCF 1.0E-5 + MAX_SCF 10 + MU 0.3 + PERFORM_MU_SCAN OFF + REPORT_ALL_SPARSITIES OFF + S_INVERSION SIGN_SQRT + S_PRECONDITIONER ATOMIC + &END LS_SCF &MGRID CUTOFF 100 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID &QS EPS_DEFAULT 1.0E-7 LS_SCF &END QS - &LS_SCF - MAX_SCF 10 - EPS_FILTER 1.0E-4 - EPS_SCF 1.0E-5 - MU 0.3 - S_PRECONDITIONER ATOMIC - S_INVERSION SIGN_SQRT - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - &END &SCF EPS_SCF 1.0E-8 - &END + &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL @@ -56,23 +56,25 @@ &END KIND &TOPOLOGY MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2-big-11 RUN_TYPE MD - PRINT_LEVEL MEDIUM ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -! TRACE -! TRACE_MASTER -! TRACE_MAX 1000 + ! TRACE + ! TRACE_MASTER + ! TRACE_MAX 1000 &END GLOBAL + &MOTION &MD - ENSEMBLE NVE - TIMESTEP 0.1 - TEMPERATURE 300 - STEPS 3 - &END -&END + ENSEMBLE NVE + STEPS 3 + TEMPERATURE 300 + TIMESTEP 0.1 + &END MD +&END MOTION diff --git a/tests/QS/regtest-dm-ls-scf-1/H2-big-12.inp b/tests/QS/regtest-dm-ls-scf-1/H2-big-12.inp index fde84bd3d5..f00d4dd3a6 100644 --- a/tests/QS/regtest-dm-ls-scf-1/H2-big-12.inp +++ b/tests/QS/regtest-dm-ls-scf-1/H2-big-12.inp @@ -12,30 +12,30 @@ ! LSD BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-4 + EPS_SCF 1.0E-5 + MAX_SCF 4 + MU -0.1 + PERFORM_MU_SCAN OFF + REPORT_ALL_SPARSITIES ON + S_INVERSION SIGN_SQRT + S_PRECONDITIONER ATOMIC + &END LS_SCF &MGRID CUTOFF 100 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID &QS EPS_DEFAULT 1.0E-7 LS_SCF &END QS - &LS_SCF - MAX_SCF 4 - EPS_FILTER 1.0E-4 - EPS_SCF 1.0E-5 - MU -0.1 - S_PRECONDITIONER ATOMIC - S_INVERSION SIGN_SQRT - REPORT_ALL_SPARSITIES ON - PERFORM_MU_SCAN OFF - &END &SCF EPS_SCF 1.0E-8 - &END + &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL @@ -56,24 +56,26 @@ &END KIND &TOPOLOGY MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL - PROJECT H2-big-1 - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW CALLGRAPH -! TRACE -! TRACE_MASTER -! TRACE_MAX 1000 + PRINT_LEVEL MEDIUM + PROJECT H2-big-1 + RUN_TYPE ENERGY + ! TRACE + ! TRACE_MASTER + ! TRACE_MAX 1000 &END GLOBAL + &MOTION &MD - ENSEMBLE NVE - TIMESTEP 0.1 - TEMPERATURE 300 - STEPS 10 - &END -&END + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300 + TIMESTEP 0.1 + &END MD +&END MOTION diff --git a/tests/QS/regtest-dm-ls-scf-1/H2-big-2.inp b/tests/QS/regtest-dm-ls-scf-1/H2-big-2.inp index 1eb91c763c..170b35650c 100644 --- a/tests/QS/regtest-dm-ls-scf-1/H2-big-2.inp +++ b/tests/QS/regtest-dm-ls-scf-1/H2-big-2.inp @@ -12,30 +12,30 @@ ! LSD BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-4 + EPS_SCF 1.0E-5 + MAX_SCF 4 + MU -0.1 + PERFORM_MU_SCAN OFF + REPORT_ALL_SPARSITIES ON + S_INVERSION SIGN_SQRT + S_PRECONDITIONER NONE + &END LS_SCF &MGRID CUTOFF 100 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID &QS EPS_DEFAULT 1.0E-7 LS_SCF &END QS - &LS_SCF - MAX_SCF 4 - EPS_FILTER 1.0E-4 - EPS_SCF 1.0E-5 - MU -0.1 - S_PRECONDITIONER NONE - S_INVERSION SIGN_SQRT - REPORT_ALL_SPARSITIES ON - PERFORM_MU_SCAN OFF - &END &SCF EPS_SCF 1.0E-8 - &END + &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL @@ -56,23 +56,25 @@ &END KIND &TOPOLOGY MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2-big-2 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -! TRACE -! TRACE_MASTER -! TRACE_MAX 1000 + ! TRACE + ! TRACE_MASTER + ! TRACE_MAX 1000 &END GLOBAL + &MOTION &MD - ENSEMBLE NVE - TIMESTEP 0.1 - TEMPERATURE 300 - STEPS 10 - &END -&END + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300 + TIMESTEP 0.1 + &END MD +&END MOTION diff --git a/tests/QS/regtest-dm-ls-scf-1/H2-big-3.inp b/tests/QS/regtest-dm-ls-scf-1/H2-big-3.inp index 7a961adb3b..fda8061545 100644 --- a/tests/QS/regtest-dm-ls-scf-1/H2-big-3.inp +++ b/tests/QS/regtest-dm-ls-scf-1/H2-big-3.inp @@ -12,30 +12,30 @@ ! LSD BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-4 + EPS_SCF 1.0E-5 + MAX_SCF 4 + MU -0.1 + PERFORM_MU_SCAN OFF + REPORT_ALL_SPARSITIES ON + S_INVERSION SIGN_SQRT + S_PRECONDITIONER MOLECULAR + &END LS_SCF &MGRID CUTOFF 100 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID &QS EPS_DEFAULT 1.0E-7 LS_SCF &END QS - &LS_SCF - MAX_SCF 4 - EPS_FILTER 1.0E-4 - EPS_SCF 1.0E-5 - MU -0.1 - S_PRECONDITIONER MOLECULAR - S_INVERSION SIGN_SQRT - REPORT_ALL_SPARSITIES ON - PERFORM_MU_SCAN OFF - &END &SCF EPS_SCF 1.0E-8 - &END + &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL @@ -56,23 +56,25 @@ &END KIND &TOPOLOGY MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2-big-3 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -! TRACE -! TRACE_MASTER -! TRACE_MAX 1000 + ! TRACE + ! TRACE_MASTER + ! TRACE_MAX 1000 &END GLOBAL + &MOTION &MD - ENSEMBLE NVE - TIMESTEP 0.1 - TEMPERATURE 300 - STEPS 10 - &END -&END + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300 + TIMESTEP 0.1 + &END MD +&END MOTION diff --git a/tests/QS/regtest-dm-ls-scf-1/H2-big-4.inp b/tests/QS/regtest-dm-ls-scf-1/H2-big-4.inp index 5ae5a3ca68..81617a06d0 100644 --- a/tests/QS/regtest-dm-ls-scf-1/H2-big-4.inp +++ b/tests/QS/regtest-dm-ls-scf-1/H2-big-4.inp @@ -12,30 +12,30 @@ ! LSD BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-4 + EPS_SCF 1.0E-5 + MAX_SCF 4 + MU -0.1 + PERFORM_MU_SCAN OFF + REPORT_ALL_SPARSITIES ON + S_INVERSION HOTELLING + S_PRECONDITIONER MOLECULAR + &END LS_SCF &MGRID CUTOFF 100 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID &QS EPS_DEFAULT 1.0E-7 LS_SCF &END QS - &LS_SCF - MAX_SCF 4 - EPS_FILTER 1.0E-4 - EPS_SCF 1.0E-5 - MU -0.1 - S_PRECONDITIONER MOLECULAR - S_INVERSION HOTELLING - REPORT_ALL_SPARSITIES ON - PERFORM_MU_SCAN OFF - &END &SCF EPS_SCF 1.0E-8 - &END + &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL @@ -56,23 +56,25 @@ &END KIND &TOPOLOGY MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2-big-4 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -! TRACE -! TRACE_MASTER -! TRACE_MAX 1000 + ! TRACE + ! TRACE_MASTER + ! TRACE_MAX 1000 &END GLOBAL + &MOTION &MD - ENSEMBLE NVE - TIMESTEP 0.1 - TEMPERATURE 300 - STEPS 10 - &END -&END + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300 + TIMESTEP 0.1 + &END MD +&END MOTION diff --git a/tests/QS/regtest-dm-ls-scf-1/H2-big-5.inp b/tests/QS/regtest-dm-ls-scf-1/H2-big-5.inp index 36ac959ce0..13fc03e240 100644 --- a/tests/QS/regtest-dm-ls-scf-1/H2-big-5.inp +++ b/tests/QS/regtest-dm-ls-scf-1/H2-big-5.inp @@ -12,30 +12,30 @@ ! LSD BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-4 + EPS_SCF 1.0E-5 + MAX_SCF 0 + MU -0.1 + PERFORM_MU_SCAN OFF + REPORT_ALL_SPARSITIES OFF + S_INVERSION SIGN_SQRT + S_PRECONDITIONER ATOMIC + &END LS_SCF &MGRID CUTOFF 100 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID &QS EPS_DEFAULT 1.0E-7 LS_SCF &END QS - &LS_SCF - MAX_SCF 0 - EPS_FILTER 1.0E-4 - EPS_SCF 1.0E-5 - MU -0.1 - S_PRECONDITIONER ATOMIC - S_INVERSION SIGN_SQRT - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - &END &SCF EPS_SCF 1.0E-8 - &END + &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL @@ -56,23 +56,25 @@ &END KIND &TOPOLOGY MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2-big-5 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -! TRACE -! TRACE_MASTER -! TRACE_MAX 1000 + ! TRACE + ! TRACE_MASTER + ! TRACE_MAX 1000 &END GLOBAL + &MOTION &MD - ENSEMBLE NVE - TIMESTEP 0.1 - TEMPERATURE 300 - STEPS 10 - &END -&END + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300 + TIMESTEP 0.1 + &END MD +&END MOTION diff --git a/tests/QS/regtest-dm-ls-scf-1/H2-big-6.inp b/tests/QS/regtest-dm-ls-scf-1/H2-big-6.inp index 2112d86755..471b9e69a0 100644 --- a/tests/QS/regtest-dm-ls-scf-1/H2-big-6.inp +++ b/tests/QS/regtest-dm-ls-scf-1/H2-big-6.inp @@ -12,30 +12,30 @@ ! LSD BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-4 + EPS_SCF 1.0E-5 + MAX_SCF -1 + MU -0.1 + PERFORM_MU_SCAN OFF + REPORT_ALL_SPARSITIES OFF + S_INVERSION SIGN_SQRT + S_PRECONDITIONER ATOMIC + &END LS_SCF &MGRID CUTOFF 100 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID &QS EPS_DEFAULT 1.0E-7 LS_SCF &END QS - &LS_SCF - MAX_SCF -1 - EPS_FILTER 1.0E-4 - EPS_SCF 1.0E-5 - MU -0.1 - S_PRECONDITIONER ATOMIC - S_INVERSION SIGN_SQRT - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - &END &SCF EPS_SCF 1.0E-8 - &END + &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL @@ -56,23 +56,25 @@ &END KIND &TOPOLOGY MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2-big-6 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -! TRACE -! TRACE_MASTER -! TRACE_MAX 1000 + ! TRACE + ! TRACE_MASTER + ! TRACE_MAX 1000 &END GLOBAL + &MOTION &MD - ENSEMBLE NVE - TIMESTEP 0.1 - TEMPERATURE 300 - STEPS 10 - &END -&END + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300 + TIMESTEP 0.1 + &END MD +&END MOTION diff --git a/tests/QS/regtest-dm-ls-scf-1/H2-big-7.inp b/tests/QS/regtest-dm-ls-scf-1/H2-big-7.inp index f823082ca7..7025dc350c 100644 --- a/tests/QS/regtest-dm-ls-scf-1/H2-big-7.inp +++ b/tests/QS/regtest-dm-ls-scf-1/H2-big-7.inp @@ -9,33 +9,33 @@ &FORCE_EVAL METHOD Quickstep &DFT - LSD BASIS_SET_FILE_NAME BASIS_MOLOPT + LSD POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-4 + EPS_SCF 1.0E-5 + MAX_SCF 10 + MU -0.1 + PERFORM_MU_SCAN OFF + REPORT_ALL_SPARSITIES ON + S_INVERSION SIGN_SQRT + S_PRECONDITIONER ATOMIC + &END LS_SCF &MGRID CUTOFF 100 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID &QS EPS_DEFAULT 1.0E-7 LS_SCF &END QS - &LS_SCF - MAX_SCF 10 - EPS_FILTER 1.0E-4 - EPS_SCF 1.0E-5 - MU -0.1 - S_PRECONDITIONER ATOMIC - S_INVERSION SIGN_SQRT - REPORT_ALL_SPARSITIES ON - PERFORM_MU_SCAN OFF - &END &SCF EPS_SCF 1.0E-8 - &END + &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL @@ -56,23 +56,25 @@ &END KIND &TOPOLOGY MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2-big-7 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -! TRACE -! TRACE_MASTER -! TRACE_MAX 1000 + ! TRACE + ! TRACE_MASTER + ! TRACE_MAX 1000 &END GLOBAL + &MOTION &MD - ENSEMBLE NVE - TIMESTEP 0.1 - TEMPERATURE 300 - STEPS 10 - &END -&END + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300 + TIMESTEP 0.1 + &END MD +&END MOTION diff --git a/tests/QS/regtest-dm-ls-scf-1/H2-big-8.inp b/tests/QS/regtest-dm-ls-scf-1/H2-big-8.inp index 0f2c26c697..334284f705 100644 --- a/tests/QS/regtest-dm-ls-scf-1/H2-big-8.inp +++ b/tests/QS/regtest-dm-ls-scf-1/H2-big-8.inp @@ -12,30 +12,30 @@ ! LSD BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-4 + EPS_SCF 1.0E-5 + MAX_SCF 10 + MU -0.1 + PERFORM_MU_SCAN ON + REPORT_ALL_SPARSITIES OFF + S_INVERSION SIGN_SQRT + S_PRECONDITIONER ATOMIC + &END LS_SCF &MGRID CUTOFF 100 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID &QS EPS_DEFAULT 1.0E-7 LS_SCF &END QS - &LS_SCF - MAX_SCF 10 - EPS_FILTER 1.0E-4 - EPS_SCF 1.0E-5 - MU -0.1 - S_PRECONDITIONER ATOMIC - S_INVERSION SIGN_SQRT - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN ON - &END &SCF EPS_SCF 1.0E-8 - &END + &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL @@ -56,23 +56,25 @@ &END KIND &TOPOLOGY MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2-big-8 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -! TRACE -! TRACE_MASTER -! TRACE_MAX 1000 + ! TRACE + ! TRACE_MASTER + ! TRACE_MAX 1000 &END GLOBAL + &MOTION &MD - ENSEMBLE NVE - TIMESTEP 0.1 - TEMPERATURE 300 - STEPS 10 - &END -&END + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300 + TIMESTEP 0.1 + &END MD +&END MOTION diff --git a/tests/QS/regtest-dm-ls-scf-1/H2-big-9.inp b/tests/QS/regtest-dm-ls-scf-1/H2-big-9.inp index ba064d9eac..4848ffea4a 100644 --- a/tests/QS/regtest-dm-ls-scf-1/H2-big-9.inp +++ b/tests/QS/regtest-dm-ls-scf-1/H2-big-9.inp @@ -12,30 +12,30 @@ ! LSD BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-4 + EPS_SCF 1.0E-5 + MAX_SCF 10 + MU 0.3 + PERFORM_MU_SCAN OFF + REPORT_ALL_SPARSITIES OFF + S_INVERSION SIGN_SQRT + S_PRECONDITIONER ATOMIC + &END LS_SCF &MGRID CUTOFF 100 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID &QS EPS_DEFAULT 1.0E-7 LS_SCF &END QS - &LS_SCF - MAX_SCF 10 - EPS_FILTER 1.0E-4 - EPS_SCF 1.0E-5 - MU 0.3 - S_PRECONDITIONER ATOMIC - S_INVERSION SIGN_SQRT - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - &END &SCF EPS_SCF 1.0E-8 - &END + &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL @@ -56,23 +56,25 @@ &END KIND &TOPOLOGY MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2-big-9 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -! TRACE -! TRACE_MASTER -! TRACE_MAX 1000 + ! TRACE + ! TRACE_MASTER + ! TRACE_MAX 1000 &END GLOBAL + &MOTION &MD - ENSEMBLE NVE - TIMESTEP 0.1 - TEMPERATURE 300 - STEPS 10 - &END -&END + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300 + TIMESTEP 0.1 + &END MD +&END MOTION diff --git a/tests/QS/regtest-dm-ls-scf-1/H2-big-nimages.inp b/tests/QS/regtest-dm-ls-scf-1/H2-big-nimages.inp index 99a8e35af1..c242808b82 100644 --- a/tests/QS/regtest-dm-ls-scf-1/H2-big-nimages.inp +++ b/tests/QS/regtest-dm-ls-scf-1/H2-big-nimages.inp @@ -12,30 +12,30 @@ ! LSD BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-4 + EPS_SCF 1.0E-5 + MAX_SCF 4 + MU -0.1 + PERFORM_MU_SCAN OFF + REPORT_ALL_SPARSITIES ON + S_INVERSION SIGN_SQRT + S_PRECONDITIONER ATOMIC + &END LS_SCF &MGRID CUTOFF 100 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID &QS EPS_DEFAULT 1.0E-7 LS_SCF &END QS - &LS_SCF - MAX_SCF 4 - EPS_FILTER 1.0E-4 - EPS_SCF 1.0E-5 - MU -0.1 - S_PRECONDITIONER ATOMIC - S_INVERSION SIGN_SQRT - REPORT_ALL_SPARSITIES ON - PERFORM_MU_SCAN OFF - &END &SCF EPS_SCF 1.0E-8 - &END + &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL @@ -56,26 +56,28 @@ &END KIND &TOPOLOGY MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2-big-1 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW &DBCSR - avg_elements_images 500 - &END -! TRACE -! TRACE_MASTER -! TRACE_MAX 1000 + AVG_ELEMENTS_IMAGES 500 + &END DBCSR + ! TRACE + ! TRACE_MASTER + ! TRACE_MAX 1000 &END GLOBAL + &MOTION &MD - ENSEMBLE NVE - TIMESTEP 0.1 - TEMPERATURE 300 - STEPS 10 - &END -&END + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300 + TIMESTEP 0.1 + &END MD +&END MOTION diff --git a/tests/QS/regtest-dm-ls-scf-1/H2O-32-dftb-ls-2-2.inp b/tests/QS/regtest-dm-ls-scf-1/H2O-32-dftb-ls-2-2.inp index b3d01db8e8..3fac4f3158 100644 --- a/tests/QS/regtest-dm-ls-scf-1/H2O-32-dftb-ls-2-2.inp +++ b/tests/QS/regtest-dm-ls-scf-1/H2O-32-dftb-ls-2-2.inp @@ -3,185 +3,187 @@ &FORCE_EVAL METHOD QS &DFT + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-6 + MAX_SCF 20 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN OFF + REPORT_ALL_SPARSITIES ON + S_PRECONDITIONER MOLECULAR + &END LS_SCF + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} + O_SPLINE 5 + &END EWALD + &END POISSON + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS LS_SCF METHOD DFTB &DFTB - SELF_CONSISTENT T - DO_EWALD T - DISPERSION F + DISPERSION F + DO_EWALD T + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD uff_table + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD uff_table &END PARAMETER &END DFTB &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS - &PRINT - &MULLIKEN OFF - &END - &END - &LS_SCF - MAX_SCF 20 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-6 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER MOLECULAR - REPORT_ALL_SPARSITIES ON - PERFORM_MU_SCAN OFF - &END &SCF - MAX_SCF 30 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 &PRINT &RESTART OFF - &END - &END - &END - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} - O_SPLINE 5 - &END EWALD - &END POISSON + &END RESTART + &END PRINT + &END SCF &END DFT &SUBSYS - &PRINT - &MOLECULES OFF - &END - &ATOMIC_COORDINATES OFF - &END - &END - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O -! O 1.251703 2.406261 7.769908 H2O -! H 0.554129 2.982634 8.082024 H2O -! H 1.771257 2.954779 7.182181 H2O -! O 1.596302 6.920128 0.656695 H2O -! H 2.112148 6.126321 0.798136 H2O -! H 1.776389 7.463264 1.424030 H2O -! O 2.957518 3.771868 1.877387 H2O -! H 3.754249 3.824017 1.349436 H2O -! H 3.010580 4.524142 2.466878 H2O -! O 0.228972 5.884026 6.532308 H2O -! H 0.939475 5.243834 6.571945 H2O -! H 0.515723 6.520548 5.877445 H2O -! O 9.023431 6.119654 0.092451 H2O -! H 9.852960 6.490366 0.393593 H2O -! H 8.556008 6.860063 -0.294256 H2O -! O 7.256289 8.493641 5.772041 H2O -! H 7.886607 7.941321 6.234506 H2O -! H 7.793855 9.141028 5.315813 H2O -! O 5.090422 9.467016 0.743177 H2O -! H 4.467366 9.971162 0.219851 H2O -! H 5.758685 10.102795 0.998994 H2O -! O 6.330888 7.363471 3.747750 H2O -! H 6.652693 7.917443 3.036562 H2O -! H 6.711966 7.743594 4.539279 H2O -! O 7.763819 8.349367 9.279457 H2O -! H 7.751955 8.745180 10.150905 H2O -! H 7.829208 9.092212 8.679343 H2O -! O 8.280798 3.837153 5.799282 H2O -! H 8.312540 3.218330 6.528858 H2O -! H 8.508855 4.680699 6.189990 H2O -! O 8.878250 2.025797 1.664102 H2O -! H 9.742249 1.704975 1.922581 H2O -! H 8.799060 2.876412 2.095861 H2O -! O 9.160372 0.285100 6.871004 H2O -! H 9.505360 1.161677 6.701213 H2O -! H 9.920117 -0.219794 7.161006 H2O -! O 4.962043 4.134437 0.173376 H2O -! H 4.749903 4.186003 -0.758595 H2O -! H 5.248010 5.018415 0.403676 H2O -! O 2.802896 8.690383 2.435952 H2O -! H 3.576065 9.078451 2.026264 H2O -! H 2.720238 9.146974 3.273164 H2O -! O 9.123223 3.549232 8.876721 H2O -! H 9.085561 4.493058 9.031660 H2O -! H 9.215391 3.166305 9.749133 H2O -! O 1.453702 1.402538 2.358278 H2O -! H 1.999705 2.060411 1.927796 H2O -! H 1.824184 0.564565 2.081195 H2O -! O 6.536550 1.146790 7.609732 H2O -! H 7.430334 0.849764 7.438978 H2O -! H 6.576029 1.537017 8.482885 H2O -! O 2.766709 0.881503 9.544263 H2O -! H 2.415851 1.576460 8.987338 H2O -! H 2.276957 0.099537 9.289499 H2O -! O 0.856426 2.075964 5.010625 H2O -! H 1.160987 1.818023 4.140602 H2O -! H 0.350256 2.874437 4.860741 H2O -! O 6.386036 1.918950 0.242690 H2O -! H 5.768804 2.638450 0.375264 H2O -! H 7.221823 2.257514 0.563730 H2O -! O 2.733023 4.452756 5.850203 H2O -! H 3.260797 5.243390 5.962382 H2O -! H 3.347848 3.732214 5.988196 H2O -! O 4.600039 9.254314 6.575944 H2O -! H 5.328688 9.073059 5.982269 H2O -! H 5.007063 9.672150 7.334875 H2O -! O 3.665373 6.210561 3.158420 H2O -! H 4.566850 6.413356 3.408312 H2O -! H 3.273115 7.061666 2.963521 H2O -! O 3.371648 6.925594 7.476036 H2O -! H 3.878372 7.435003 6.843607 H2O -! H 3.884673 6.966316 8.283117 H2O -! O 5.287920 3.270653 6.155080 H2O -! H 5.918240 3.116802 5.451335 H2O -! H 5.355924 2.495093 6.711958 H2O -! O 5.225237 6.959594 9.582991 H2O -! H 5.071858 7.687254 10.185667 H2O -! H 6.106394 7.112302 9.241707 H2O -! O 0.846293 5.595877 3.820630 H2O -! H 1.637363 5.184910 4.169264 H2O -! H 0.427645 4.908936 3.301903 H2O -! O 9.785620 8.164617 3.657879 H2O -! H 9.971698 7.227076 3.709104 H2O -! H 10.647901 8.579244 3.629806 H2O -! O 8.509982 4.430362 2.679946 H2O -! H 8.046808 5.126383 2.213838 H2O -! H 7.995317 4.290074 3.474723 H2O -! O 1.337625 8.580920 8.272484 H2O -! H 1.872601 7.864672 7.930401 H2O -! H 0.837635 8.186808 8.987268 H2O -! O 8.054437 9.221335 1.991376 H2O -! H 8.314696 10.115534 2.212519 H2O -! H 8.687134 8.667252 2.448452 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O + ! O 1.251703 2.406261 7.769908 H2O + ! H 0.554129 2.982634 8.082024 H2O + ! H 1.771257 2.954779 7.182181 H2O + ! O 1.596302 6.920128 0.656695 H2O + ! H 2.112148 6.126321 0.798136 H2O + ! H 1.776389 7.463264 1.424030 H2O + ! O 2.957518 3.771868 1.877387 H2O + ! H 3.754249 3.824017 1.349436 H2O + ! H 3.010580 4.524142 2.466878 H2O + ! O 0.228972 5.884026 6.532308 H2O + ! H 0.939475 5.243834 6.571945 H2O + ! H 0.515723 6.520548 5.877445 H2O + ! O 9.023431 6.119654 0.092451 H2O + ! H 9.852960 6.490366 0.393593 H2O + ! H 8.556008 6.860063 -0.294256 H2O + ! O 7.256289 8.493641 5.772041 H2O + ! H 7.886607 7.941321 6.234506 H2O + ! H 7.793855 9.141028 5.315813 H2O + ! O 5.090422 9.467016 0.743177 H2O + ! H 4.467366 9.971162 0.219851 H2O + ! H 5.758685 10.102795 0.998994 H2O + ! O 6.330888 7.363471 3.747750 H2O + ! H 6.652693 7.917443 3.036562 H2O + ! H 6.711966 7.743594 4.539279 H2O + ! O 7.763819 8.349367 9.279457 H2O + ! H 7.751955 8.745180 10.150905 H2O + ! H 7.829208 9.092212 8.679343 H2O + ! O 8.280798 3.837153 5.799282 H2O + ! H 8.312540 3.218330 6.528858 H2O + ! H 8.508855 4.680699 6.189990 H2O + ! O 8.878250 2.025797 1.664102 H2O + ! H 9.742249 1.704975 1.922581 H2O + ! H 8.799060 2.876412 2.095861 H2O + ! O 9.160372 0.285100 6.871004 H2O + ! H 9.505360 1.161677 6.701213 H2O + ! H 9.920117 -0.219794 7.161006 H2O + ! O 4.962043 4.134437 0.173376 H2O + ! H 4.749903 4.186003 -0.758595 H2O + ! H 5.248010 5.018415 0.403676 H2O + ! O 2.802896 8.690383 2.435952 H2O + ! H 3.576065 9.078451 2.026264 H2O + ! H 2.720238 9.146974 3.273164 H2O + ! O 9.123223 3.549232 8.876721 H2O + ! H 9.085561 4.493058 9.031660 H2O + ! H 9.215391 3.166305 9.749133 H2O + ! O 1.453702 1.402538 2.358278 H2O + ! H 1.999705 2.060411 1.927796 H2O + ! H 1.824184 0.564565 2.081195 H2O + ! O 6.536550 1.146790 7.609732 H2O + ! H 7.430334 0.849764 7.438978 H2O + ! H 6.576029 1.537017 8.482885 H2O + ! O 2.766709 0.881503 9.544263 H2O + ! H 2.415851 1.576460 8.987338 H2O + ! H 2.276957 0.099537 9.289499 H2O + ! O 0.856426 2.075964 5.010625 H2O + ! H 1.160987 1.818023 4.140602 H2O + ! H 0.350256 2.874437 4.860741 H2O + ! O 6.386036 1.918950 0.242690 H2O + ! H 5.768804 2.638450 0.375264 H2O + ! H 7.221823 2.257514 0.563730 H2O + ! O 2.733023 4.452756 5.850203 H2O + ! H 3.260797 5.243390 5.962382 H2O + ! H 3.347848 3.732214 5.988196 H2O + ! O 4.600039 9.254314 6.575944 H2O + ! H 5.328688 9.073059 5.982269 H2O + ! H 5.007063 9.672150 7.334875 H2O + ! O 3.665373 6.210561 3.158420 H2O + ! H 4.566850 6.413356 3.408312 H2O + ! H 3.273115 7.061666 2.963521 H2O + ! O 3.371648 6.925594 7.476036 H2O + ! H 3.878372 7.435003 6.843607 H2O + ! H 3.884673 6.966316 8.283117 H2O + ! O 5.287920 3.270653 6.155080 H2O + ! H 5.918240 3.116802 5.451335 H2O + ! H 5.355924 2.495093 6.711958 H2O + ! O 5.225237 6.959594 9.582991 H2O + ! H 5.071858 7.687254 10.185667 H2O + ! H 6.106394 7.112302 9.241707 H2O + ! O 0.846293 5.595877 3.820630 H2O + ! H 1.637363 5.184910 4.169264 H2O + ! H 0.427645 4.908936 3.301903 H2O + ! O 9.785620 8.164617 3.657879 H2O + ! H 9.971698 7.227076 3.709104 H2O + ! H 10.647901 8.579244 3.629806 H2O + ! O 8.509982 4.430362 2.679946 H2O + ! H 8.046808 5.126383 2.213838 H2O + ! H 7.995317 4.290074 3.474723 H2O + ! O 1.337625 8.580920 8.272484 H2O + ! H 1.872601 7.864672 7.930401 H2O + ! H 0.837635 8.186808 8.987268 H2O + ! O 8.054437 9.221335 1.991376 H2O + ! H 8.314696 10.115534 2.212519 H2O + ! H 8.687134 8.667252 2.448452 H2O &END COORD + &PRINT + &ATOMIC_COORDINATES OFF + &END ATOMIC_COORDINATES + &MOLECULES OFF + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &MOTION &MD - TIMESTEP 0.5 - STEPS 5 - TEMPERATURE 300 - &END -&END + STEPS 5 + TEMPERATURE 300 + TIMESTEP 0.5 + &END MD +&END MOTION + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2O-32-dftb-ls-2-2 RUN_TYPE MD - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END + THRESHOLD 0.000001 + &END TIMINGS ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -! TRACE -! TRACE_MAX 1000 + ! TRACE + ! TRACE_MAX 1000 &END GLOBAL diff --git a/tests/QS/regtest-dm-ls-scf-1/H2O-32-dftb-ls-2.inp b/tests/QS/regtest-dm-ls-scf-1/H2O-32-dftb-ls-2.inp index 709ebbd04a..569ed5f57b 100644 --- a/tests/QS/regtest-dm-ls-scf-1/H2O-32-dftb-ls-2.inp +++ b/tests/QS/regtest-dm-ls-scf-1/H2O-32-dftb-ls-2.inp @@ -3,178 +3,179 @@ &FORCE_EVAL METHOD QS &DFT + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-6 + MAX_SCF 20 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN OFF + REPORT_ALL_SPARSITIES ON + S_PRECONDITIONER MOLECULAR + &END LS_SCF + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} + O_SPLINE 5 + &END EWALD + &END POISSON + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS LS_SCF METHOD DFTB &DFTB - SELF_CONSISTENT T - DO_EWALD T - DISPERSION F + DISPERSION F + DO_EWALD T + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD uff_table + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD uff_table &END PARAMETER &END DFTB &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS - &PRINT - &MULLIKEN OFF - &END - &END - &LS_SCF - MAX_SCF 20 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-6 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER MOLECULAR - REPORT_ALL_SPARSITIES ON - PERFORM_MU_SCAN OFF - &END &SCF - MAX_SCF 30 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 &PRINT &RESTART OFF - &END - &END - &END - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} - O_SPLINE 5 - &END EWALD - &END POISSON + &END RESTART + &END PRINT + &END SCF &END DFT &SUBSYS - &PRINT - &MOLECULES OFF - &END - &ATOMIC_COORDINATES OFF - &END - &END - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O -! O 1.251703 2.406261 7.769908 H2O -! H 0.554129 2.982634 8.082024 H2O -! H 1.771257 2.954779 7.182181 H2O -! O 1.596302 6.920128 0.656695 H2O -! H 2.112148 6.126321 0.798136 H2O -! H 1.776389 7.463264 1.424030 H2O -! O 2.957518 3.771868 1.877387 H2O -! H 3.754249 3.824017 1.349436 H2O -! H 3.010580 4.524142 2.466878 H2O -! O 0.228972 5.884026 6.532308 H2O -! H 0.939475 5.243834 6.571945 H2O -! H 0.515723 6.520548 5.877445 H2O -! O 9.023431 6.119654 0.092451 H2O -! H 9.852960 6.490366 0.393593 H2O -! H 8.556008 6.860063 -0.294256 H2O -! O 7.256289 8.493641 5.772041 H2O -! H 7.886607 7.941321 6.234506 H2O -! H 7.793855 9.141028 5.315813 H2O -! O 5.090422 9.467016 0.743177 H2O -! H 4.467366 9.971162 0.219851 H2O -! H 5.758685 10.102795 0.998994 H2O -! O 6.330888 7.363471 3.747750 H2O -! H 6.652693 7.917443 3.036562 H2O -! H 6.711966 7.743594 4.539279 H2O -! O 7.763819 8.349367 9.279457 H2O -! H 7.751955 8.745180 10.150905 H2O -! H 7.829208 9.092212 8.679343 H2O -! O 8.280798 3.837153 5.799282 H2O -! H 8.312540 3.218330 6.528858 H2O -! H 8.508855 4.680699 6.189990 H2O -! O 8.878250 2.025797 1.664102 H2O -! H 9.742249 1.704975 1.922581 H2O -! H 8.799060 2.876412 2.095861 H2O -! O 9.160372 0.285100 6.871004 H2O -! H 9.505360 1.161677 6.701213 H2O -! H 9.920117 -0.219794 7.161006 H2O -! O 4.962043 4.134437 0.173376 H2O -! H 4.749903 4.186003 -0.758595 H2O -! H 5.248010 5.018415 0.403676 H2O -! O 2.802896 8.690383 2.435952 H2O -! H 3.576065 9.078451 2.026264 H2O -! H 2.720238 9.146974 3.273164 H2O -! O 9.123223 3.549232 8.876721 H2O -! H 9.085561 4.493058 9.031660 H2O -! H 9.215391 3.166305 9.749133 H2O -! O 1.453702 1.402538 2.358278 H2O -! H 1.999705 2.060411 1.927796 H2O -! H 1.824184 0.564565 2.081195 H2O -! O 6.536550 1.146790 7.609732 H2O -! H 7.430334 0.849764 7.438978 H2O -! H 6.576029 1.537017 8.482885 H2O -! O 2.766709 0.881503 9.544263 H2O -! H 2.415851 1.576460 8.987338 H2O -! H 2.276957 0.099537 9.289499 H2O -! O 0.856426 2.075964 5.010625 H2O -! H 1.160987 1.818023 4.140602 H2O -! H 0.350256 2.874437 4.860741 H2O -! O 6.386036 1.918950 0.242690 H2O -! H 5.768804 2.638450 0.375264 H2O -! H 7.221823 2.257514 0.563730 H2O -! O 2.733023 4.452756 5.850203 H2O -! H 3.260797 5.243390 5.962382 H2O -! H 3.347848 3.732214 5.988196 H2O -! O 4.600039 9.254314 6.575944 H2O -! H 5.328688 9.073059 5.982269 H2O -! H 5.007063 9.672150 7.334875 H2O -! O 3.665373 6.210561 3.158420 H2O -! H 4.566850 6.413356 3.408312 H2O -! H 3.273115 7.061666 2.963521 H2O -! O 3.371648 6.925594 7.476036 H2O -! H 3.878372 7.435003 6.843607 H2O -! H 3.884673 6.966316 8.283117 H2O -! O 5.287920 3.270653 6.155080 H2O -! H 5.918240 3.116802 5.451335 H2O -! H 5.355924 2.495093 6.711958 H2O -! O 5.225237 6.959594 9.582991 H2O -! H 5.071858 7.687254 10.185667 H2O -! H 6.106394 7.112302 9.241707 H2O -! O 0.846293 5.595877 3.820630 H2O -! H 1.637363 5.184910 4.169264 H2O -! H 0.427645 4.908936 3.301903 H2O -! O 9.785620 8.164617 3.657879 H2O -! H 9.971698 7.227076 3.709104 H2O -! H 10.647901 8.579244 3.629806 H2O -! O 8.509982 4.430362 2.679946 H2O -! H 8.046808 5.126383 2.213838 H2O -! H 7.995317 4.290074 3.474723 H2O -! O 1.337625 8.580920 8.272484 H2O -! H 1.872601 7.864672 7.930401 H2O -! H 0.837635 8.186808 8.987268 H2O -! O 8.054437 9.221335 1.991376 H2O -! H 8.314696 10.115534 2.212519 H2O -! H 8.687134 8.667252 2.448452 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O + ! O 1.251703 2.406261 7.769908 H2O + ! H 0.554129 2.982634 8.082024 H2O + ! H 1.771257 2.954779 7.182181 H2O + ! O 1.596302 6.920128 0.656695 H2O + ! H 2.112148 6.126321 0.798136 H2O + ! H 1.776389 7.463264 1.424030 H2O + ! O 2.957518 3.771868 1.877387 H2O + ! H 3.754249 3.824017 1.349436 H2O + ! H 3.010580 4.524142 2.466878 H2O + ! O 0.228972 5.884026 6.532308 H2O + ! H 0.939475 5.243834 6.571945 H2O + ! H 0.515723 6.520548 5.877445 H2O + ! O 9.023431 6.119654 0.092451 H2O + ! H 9.852960 6.490366 0.393593 H2O + ! H 8.556008 6.860063 -0.294256 H2O + ! O 7.256289 8.493641 5.772041 H2O + ! H 7.886607 7.941321 6.234506 H2O + ! H 7.793855 9.141028 5.315813 H2O + ! O 5.090422 9.467016 0.743177 H2O + ! H 4.467366 9.971162 0.219851 H2O + ! H 5.758685 10.102795 0.998994 H2O + ! O 6.330888 7.363471 3.747750 H2O + ! H 6.652693 7.917443 3.036562 H2O + ! H 6.711966 7.743594 4.539279 H2O + ! O 7.763819 8.349367 9.279457 H2O + ! H 7.751955 8.745180 10.150905 H2O + ! H 7.829208 9.092212 8.679343 H2O + ! O 8.280798 3.837153 5.799282 H2O + ! H 8.312540 3.218330 6.528858 H2O + ! H 8.508855 4.680699 6.189990 H2O + ! O 8.878250 2.025797 1.664102 H2O + ! H 9.742249 1.704975 1.922581 H2O + ! H 8.799060 2.876412 2.095861 H2O + ! O 9.160372 0.285100 6.871004 H2O + ! H 9.505360 1.161677 6.701213 H2O + ! H 9.920117 -0.219794 7.161006 H2O + ! O 4.962043 4.134437 0.173376 H2O + ! H 4.749903 4.186003 -0.758595 H2O + ! H 5.248010 5.018415 0.403676 H2O + ! O 2.802896 8.690383 2.435952 H2O + ! H 3.576065 9.078451 2.026264 H2O + ! H 2.720238 9.146974 3.273164 H2O + ! O 9.123223 3.549232 8.876721 H2O + ! H 9.085561 4.493058 9.031660 H2O + ! H 9.215391 3.166305 9.749133 H2O + ! O 1.453702 1.402538 2.358278 H2O + ! H 1.999705 2.060411 1.927796 H2O + ! H 1.824184 0.564565 2.081195 H2O + ! O 6.536550 1.146790 7.609732 H2O + ! H 7.430334 0.849764 7.438978 H2O + ! H 6.576029 1.537017 8.482885 H2O + ! O 2.766709 0.881503 9.544263 H2O + ! H 2.415851 1.576460 8.987338 H2O + ! H 2.276957 0.099537 9.289499 H2O + ! O 0.856426 2.075964 5.010625 H2O + ! H 1.160987 1.818023 4.140602 H2O + ! H 0.350256 2.874437 4.860741 H2O + ! O 6.386036 1.918950 0.242690 H2O + ! H 5.768804 2.638450 0.375264 H2O + ! H 7.221823 2.257514 0.563730 H2O + ! O 2.733023 4.452756 5.850203 H2O + ! H 3.260797 5.243390 5.962382 H2O + ! H 3.347848 3.732214 5.988196 H2O + ! O 4.600039 9.254314 6.575944 H2O + ! H 5.328688 9.073059 5.982269 H2O + ! H 5.007063 9.672150 7.334875 H2O + ! O 3.665373 6.210561 3.158420 H2O + ! H 4.566850 6.413356 3.408312 H2O + ! H 3.273115 7.061666 2.963521 H2O + ! O 3.371648 6.925594 7.476036 H2O + ! H 3.878372 7.435003 6.843607 H2O + ! H 3.884673 6.966316 8.283117 H2O + ! O 5.287920 3.270653 6.155080 H2O + ! H 5.918240 3.116802 5.451335 H2O + ! H 5.355924 2.495093 6.711958 H2O + ! O 5.225237 6.959594 9.582991 H2O + ! H 5.071858 7.687254 10.185667 H2O + ! H 6.106394 7.112302 9.241707 H2O + ! O 0.846293 5.595877 3.820630 H2O + ! H 1.637363 5.184910 4.169264 H2O + ! H 0.427645 4.908936 3.301903 H2O + ! O 9.785620 8.164617 3.657879 H2O + ! H 9.971698 7.227076 3.709104 H2O + ! H 10.647901 8.579244 3.629806 H2O + ! O 8.509982 4.430362 2.679946 H2O + ! H 8.046808 5.126383 2.213838 H2O + ! H 7.995317 4.290074 3.474723 H2O + ! O 1.337625 8.580920 8.272484 H2O + ! H 1.872601 7.864672 7.930401 H2O + ! H 0.837635 8.186808 8.987268 H2O + ! O 8.054437 9.221335 1.991376 H2O + ! H 8.314696 10.115534 2.212519 H2O + ! H 8.687134 8.667252 2.448452 H2O &END COORD + &PRINT + &ATOMIC_COORDINATES OFF + &END ATOMIC_COORDINATES + &MOLECULES OFF + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2O-32-dftb-ls-2 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END + THRESHOLD 0.000001 + &END TIMINGS ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -! TRACE -! TRACE_MAX 1000 + ! TRACE + ! TRACE_MAX 1000 &END GLOBAL diff --git a/tests/QS/regtest-dm-ls-scf-1/H2O-32-dftb-ls-3.inp b/tests/QS/regtest-dm-ls-scf-1/H2O-32-dftb-ls-3.inp index 5073198a46..903b6cc911 100644 --- a/tests/QS/regtest-dm-ls-scf-1/H2O-32-dftb-ls-3.inp +++ b/tests/QS/regtest-dm-ls-scf-1/H2O-32-dftb-ls-3.inp @@ -3,179 +3,180 @@ &FORCE_EVAL METHOD QS &DFT + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-6 + MATRIX_CLUSTER_TYPE MOLECULAR + MAX_SCF 20 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN OFF + REPORT_ALL_SPARSITIES ON + S_PRECONDITIONER MOLECULAR + &END LS_SCF + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} + O_SPLINE 5 + &END EWALD + &END POISSON + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS LS_SCF METHOD DFTB &DFTB - SELF_CONSISTENT T - DO_EWALD T - DISPERSION F + DISPERSION F + DO_EWALD T + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD uff_table + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD uff_table &END PARAMETER &END DFTB &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS - &PRINT - &MULLIKEN OFF - &END - &END - &LS_SCF - MAX_SCF 20 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-6 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER MOLECULAR - MATRIX_CLUSTER_TYPE MOLECULAR - REPORT_ALL_SPARSITIES ON - PERFORM_MU_SCAN OFF - &END &SCF - MAX_SCF 30 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 &PRINT &RESTART OFF - &END - &END - &END - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} - O_SPLINE 5 - &END EWALD - &END POISSON + &END RESTART + &END PRINT + &END SCF &END DFT &SUBSYS - &PRINT - &MOLECULES OFF - &END - &ATOMIC_COORDINATES OFF - &END - &END - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O - O 1.251703 2.406261 7.769908 H2O - H 0.554129 2.982634 8.082024 H2O - H 1.771257 2.954779 7.182181 H2O -! O 1.596302 6.920128 0.656695 H2O -! H 2.112148 6.126321 0.798136 H2O -! H 1.776389 7.463264 1.424030 H2O -! O 2.957518 3.771868 1.877387 H2O -! H 3.754249 3.824017 1.349436 H2O -! H 3.010580 4.524142 2.466878 H2O -! O 0.228972 5.884026 6.532308 H2O -! H 0.939475 5.243834 6.571945 H2O -! H 0.515723 6.520548 5.877445 H2O -! O 9.023431 6.119654 0.092451 H2O -! H 9.852960 6.490366 0.393593 H2O -! H 8.556008 6.860063 -0.294256 H2O -! O 7.256289 8.493641 5.772041 H2O -! H 7.886607 7.941321 6.234506 H2O -! H 7.793855 9.141028 5.315813 H2O -! O 5.090422 9.467016 0.743177 H2O -! H 4.467366 9.971162 0.219851 H2O -! H 5.758685 10.102795 0.998994 H2O -! O 6.330888 7.363471 3.747750 H2O -! H 6.652693 7.917443 3.036562 H2O -! H 6.711966 7.743594 4.539279 H2O -! O 7.763819 8.349367 9.279457 H2O -! H 7.751955 8.745180 10.150905 H2O -! H 7.829208 9.092212 8.679343 H2O -! O 8.280798 3.837153 5.799282 H2O -! H 8.312540 3.218330 6.528858 H2O -! H 8.508855 4.680699 6.189990 H2O -! O 8.878250 2.025797 1.664102 H2O -! H 9.742249 1.704975 1.922581 H2O -! H 8.799060 2.876412 2.095861 H2O -! O 9.160372 0.285100 6.871004 H2O -! H 9.505360 1.161677 6.701213 H2O -! H 9.920117 -0.219794 7.161006 H2O -! O 4.962043 4.134437 0.173376 H2O -! H 4.749903 4.186003 -0.758595 H2O -! H 5.248010 5.018415 0.403676 H2O -! O 2.802896 8.690383 2.435952 H2O -! H 3.576065 9.078451 2.026264 H2O -! H 2.720238 9.146974 3.273164 H2O -! O 9.123223 3.549232 8.876721 H2O -! H 9.085561 4.493058 9.031660 H2O -! H 9.215391 3.166305 9.749133 H2O -! O 1.453702 1.402538 2.358278 H2O -! H 1.999705 2.060411 1.927796 H2O -! H 1.824184 0.564565 2.081195 H2O -! O 6.536550 1.146790 7.609732 H2O -! H 7.430334 0.849764 7.438978 H2O -! H 6.576029 1.537017 8.482885 H2O -! O 2.766709 0.881503 9.544263 H2O -! H 2.415851 1.576460 8.987338 H2O -! H 2.276957 0.099537 9.289499 H2O -! O 0.856426 2.075964 5.010625 H2O -! H 1.160987 1.818023 4.140602 H2O -! H 0.350256 2.874437 4.860741 H2O -! O 6.386036 1.918950 0.242690 H2O -! H 5.768804 2.638450 0.375264 H2O -! H 7.221823 2.257514 0.563730 H2O -! O 2.733023 4.452756 5.850203 H2O -! H 3.260797 5.243390 5.962382 H2O -! H 3.347848 3.732214 5.988196 H2O -! O 4.600039 9.254314 6.575944 H2O -! H 5.328688 9.073059 5.982269 H2O -! H 5.007063 9.672150 7.334875 H2O -! O 3.665373 6.210561 3.158420 H2O -! H 4.566850 6.413356 3.408312 H2O -! H 3.273115 7.061666 2.963521 H2O -! O 3.371648 6.925594 7.476036 H2O -! H 3.878372 7.435003 6.843607 H2O -! H 3.884673 6.966316 8.283117 H2O -! O 5.287920 3.270653 6.155080 H2O -! H 5.918240 3.116802 5.451335 H2O -! H 5.355924 2.495093 6.711958 H2O -! O 5.225237 6.959594 9.582991 H2O -! H 5.071858 7.687254 10.185667 H2O -! H 6.106394 7.112302 9.241707 H2O -! O 0.846293 5.595877 3.820630 H2O -! H 1.637363 5.184910 4.169264 H2O -! H 0.427645 4.908936 3.301903 H2O -! O 9.785620 8.164617 3.657879 H2O -! H 9.971698 7.227076 3.709104 H2O -! H 10.647901 8.579244 3.629806 H2O -! O 8.509982 4.430362 2.679946 H2O -! H 8.046808 5.126383 2.213838 H2O -! H 7.995317 4.290074 3.474723 H2O -! O 1.337625 8.580920 8.272484 H2O -! H 1.872601 7.864672 7.930401 H2O -! H 0.837635 8.186808 8.987268 H2O -! O 8.054437 9.221335 1.991376 H2O -! H 8.314696 10.115534 2.212519 H2O -! H 8.687134 8.667252 2.448452 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O + O 1.251703 2.406261 7.769908 H2O + H 0.554129 2.982634 8.082024 H2O + H 1.771257 2.954779 7.182181 H2O + ! O 1.596302 6.920128 0.656695 H2O + ! H 2.112148 6.126321 0.798136 H2O + ! H 1.776389 7.463264 1.424030 H2O + ! O 2.957518 3.771868 1.877387 H2O + ! H 3.754249 3.824017 1.349436 H2O + ! H 3.010580 4.524142 2.466878 H2O + ! O 0.228972 5.884026 6.532308 H2O + ! H 0.939475 5.243834 6.571945 H2O + ! H 0.515723 6.520548 5.877445 H2O + ! O 9.023431 6.119654 0.092451 H2O + ! H 9.852960 6.490366 0.393593 H2O + ! H 8.556008 6.860063 -0.294256 H2O + ! O 7.256289 8.493641 5.772041 H2O + ! H 7.886607 7.941321 6.234506 H2O + ! H 7.793855 9.141028 5.315813 H2O + ! O 5.090422 9.467016 0.743177 H2O + ! H 4.467366 9.971162 0.219851 H2O + ! H 5.758685 10.102795 0.998994 H2O + ! O 6.330888 7.363471 3.747750 H2O + ! H 6.652693 7.917443 3.036562 H2O + ! H 6.711966 7.743594 4.539279 H2O + ! O 7.763819 8.349367 9.279457 H2O + ! H 7.751955 8.745180 10.150905 H2O + ! H 7.829208 9.092212 8.679343 H2O + ! O 8.280798 3.837153 5.799282 H2O + ! H 8.312540 3.218330 6.528858 H2O + ! H 8.508855 4.680699 6.189990 H2O + ! O 8.878250 2.025797 1.664102 H2O + ! H 9.742249 1.704975 1.922581 H2O + ! H 8.799060 2.876412 2.095861 H2O + ! O 9.160372 0.285100 6.871004 H2O + ! H 9.505360 1.161677 6.701213 H2O + ! H 9.920117 -0.219794 7.161006 H2O + ! O 4.962043 4.134437 0.173376 H2O + ! H 4.749903 4.186003 -0.758595 H2O + ! H 5.248010 5.018415 0.403676 H2O + ! O 2.802896 8.690383 2.435952 H2O + ! H 3.576065 9.078451 2.026264 H2O + ! H 2.720238 9.146974 3.273164 H2O + ! O 9.123223 3.549232 8.876721 H2O + ! H 9.085561 4.493058 9.031660 H2O + ! H 9.215391 3.166305 9.749133 H2O + ! O 1.453702 1.402538 2.358278 H2O + ! H 1.999705 2.060411 1.927796 H2O + ! H 1.824184 0.564565 2.081195 H2O + ! O 6.536550 1.146790 7.609732 H2O + ! H 7.430334 0.849764 7.438978 H2O + ! H 6.576029 1.537017 8.482885 H2O + ! O 2.766709 0.881503 9.544263 H2O + ! H 2.415851 1.576460 8.987338 H2O + ! H 2.276957 0.099537 9.289499 H2O + ! O 0.856426 2.075964 5.010625 H2O + ! H 1.160987 1.818023 4.140602 H2O + ! H 0.350256 2.874437 4.860741 H2O + ! O 6.386036 1.918950 0.242690 H2O + ! H 5.768804 2.638450 0.375264 H2O + ! H 7.221823 2.257514 0.563730 H2O + ! O 2.733023 4.452756 5.850203 H2O + ! H 3.260797 5.243390 5.962382 H2O + ! H 3.347848 3.732214 5.988196 H2O + ! O 4.600039 9.254314 6.575944 H2O + ! H 5.328688 9.073059 5.982269 H2O + ! H 5.007063 9.672150 7.334875 H2O + ! O 3.665373 6.210561 3.158420 H2O + ! H 4.566850 6.413356 3.408312 H2O + ! H 3.273115 7.061666 2.963521 H2O + ! O 3.371648 6.925594 7.476036 H2O + ! H 3.878372 7.435003 6.843607 H2O + ! H 3.884673 6.966316 8.283117 H2O + ! O 5.287920 3.270653 6.155080 H2O + ! H 5.918240 3.116802 5.451335 H2O + ! H 5.355924 2.495093 6.711958 H2O + ! O 5.225237 6.959594 9.582991 H2O + ! H 5.071858 7.687254 10.185667 H2O + ! H 6.106394 7.112302 9.241707 H2O + ! O 0.846293 5.595877 3.820630 H2O + ! H 1.637363 5.184910 4.169264 H2O + ! H 0.427645 4.908936 3.301903 H2O + ! O 9.785620 8.164617 3.657879 H2O + ! H 9.971698 7.227076 3.709104 H2O + ! H 10.647901 8.579244 3.629806 H2O + ! O 8.509982 4.430362 2.679946 H2O + ! H 8.046808 5.126383 2.213838 H2O + ! H 7.995317 4.290074 3.474723 H2O + ! O 1.337625 8.580920 8.272484 H2O + ! H 1.872601 7.864672 7.930401 H2O + ! H 0.837635 8.186808 8.987268 H2O + ! O 8.054437 9.221335 1.991376 H2O + ! H 8.314696 10.115534 2.212519 H2O + ! H 8.687134 8.667252 2.448452 H2O &END COORD + &PRINT + &ATOMIC_COORDINATES OFF + &END ATOMIC_COORDINATES + &MOLECULES OFF + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2O-32-dftb-ls-2 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END + THRESHOLD 0.000001 + &END TIMINGS ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -! TRACE -! TRACE_MAX 1000 + ! TRACE + ! TRACE_MAX 1000 &END GLOBAL diff --git a/tests/QS/regtest-dm-ls-scf-1/H2O-32-se-ls-2.inp b/tests/QS/regtest-dm-ls-scf-1/H2O-32-se-ls-2.inp index ae5c75ec34..12de8b8d34 100644 --- a/tests/QS/regtest-dm-ls-scf-1/H2O-32-se-ls-2.inp +++ b/tests/QS/regtest-dm-ls-scf-1/H2O-32-se-ls-2.inp @@ -4,172 +4,169 @@ METHOD QS &DFT BASIS_SET_FILE_NAME ./BASIS_MOLOPT + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-6 + MAX_SCF 20 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN OFF + REPORT_ALL_SPARSITIES ON + S_PRECONDITIONER NONE + &END LS_SCF &MGRID CUTOFF 10 &END MGRID + &POISSON + &EWALD + ALPHA 0.564692 + EWALD_TYPE EWALD + GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} + RCUT 17.7088 + &MULTIPOLES T + MAX_MULTIPOLE_EXPANSION QUADRUPOLE + &END MULTIPOLES + &END EWALD + &END POISSON + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS EPS_DEFAULT 1.0E-10 LS_SCF + METHOD PNNL &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END - METHOD PNNL + &END DISTRIBUTION &SE + INTEGRAL_SCREENING SLATER + PERIODIC EWALD &COULOMB CUTOFF 6.0 &END COULOMB &EXCHANGE CUTOFF 6.0 &END EXCHANGE - INTEGRAL_SCREENING SLATER - PERIODIC EWALD - &END + &END SE &END QS - &PRINT - &MULLIKEN OFF - &END - &END - &LS_SCF - MAX_SCF 20 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-6 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES ON - PERFORM_MU_SCAN OFF - &END &SCF - MAX_SCF 30 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 &PRINT &RESTART OFF - &END - &END - &END + &END RESTART + &END PRINT + &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &POISSON - &EWALD - EWALD_TYPE EWALD - ALPHA 0.564692 - GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} - RCUT 17.7088 - &MULTIPOLES T - MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END MULTIPOLES - &END EWALD - &END POISSON &END DFT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O -! O 1.251703 2.406261 7.769908 H2O -! H 0.554129 2.982634 8.082024 H2O -! H 1.771257 2.954779 7.182181 H2O -! O 1.596302 6.920128 0.656695 H2O -! H 2.112148 6.126321 0.798136 H2O -! H 1.776389 7.463264 1.424030 H2O -! O 2.957518 3.771868 1.877387 H2O -! H 3.754249 3.824017 1.349436 H2O -! H 3.010580 4.524142 2.466878 H2O -! O 0.228972 5.884026 6.532308 H2O -! H 0.939475 5.243834 6.571945 H2O -! H 0.515723 6.520548 5.877445 H2O -! O 9.023431 6.119654 0.092451 H2O -! H 9.852960 6.490366 0.393593 H2O -! H 8.556008 6.860063 -0.294256 H2O -! O 7.256289 8.493641 5.772041 H2O -! H 7.886607 7.941321 6.234506 H2O -! H 7.793855 9.141028 5.315813 H2O -! O 5.090422 9.467016 0.743177 H2O -! H 4.467366 9.971162 0.219851 H2O -! H 5.758685 10.102795 0.998994 H2O -! O 6.330888 7.363471 3.747750 H2O -! H 6.652693 7.917443 3.036562 H2O -! H 6.711966 7.743594 4.539279 H2O -! O 7.763819 8.349367 9.279457 H2O -! H 7.751955 8.745180 10.150905 H2O -! H 7.829208 9.092212 8.679343 H2O -! O 8.280798 3.837153 5.799282 H2O -! H 8.312540 3.218330 6.528858 H2O -! H 8.508855 4.680699 6.189990 H2O -! O 8.878250 2.025797 1.664102 H2O -! H 9.742249 1.704975 1.922581 H2O -! H 8.799060 2.876412 2.095861 H2O -! O 9.160372 0.285100 6.871004 H2O -! H 9.505360 1.161677 6.701213 H2O -! H 9.920117 -0.219794 7.161006 H2O -! O 4.962043 4.134437 0.173376 H2O -! H 4.749903 4.186003 -0.758595 H2O -! H 5.248010 5.018415 0.403676 H2O -! O 2.802896 8.690383 2.435952 H2O -! H 3.576065 9.078451 2.026264 H2O -! H 2.720238 9.146974 3.273164 H2O -! O 9.123223 3.549232 8.876721 H2O -! H 9.085561 4.493058 9.031660 H2O -! H 9.215391 3.166305 9.749133 H2O -! O 1.453702 1.402538 2.358278 H2O -! H 1.999705 2.060411 1.927796 H2O -! H 1.824184 0.564565 2.081195 H2O -! O 6.536550 1.146790 7.609732 H2O -! H 7.430334 0.849764 7.438978 H2O -! H 6.576029 1.537017 8.482885 H2O -! O 2.766709 0.881503 9.544263 H2O -! H 2.415851 1.576460 8.987338 H2O -! H 2.276957 0.099537 9.289499 H2O -! O 0.856426 2.075964 5.010625 H2O -! H 1.160987 1.818023 4.140602 H2O -! H 0.350256 2.874437 4.860741 H2O -! O 6.386036 1.918950 0.242690 H2O -! H 5.768804 2.638450 0.375264 H2O -! H 7.221823 2.257514 0.563730 H2O -! O 2.733023 4.452756 5.850203 H2O -! H 3.260797 5.243390 5.962382 H2O -! H 3.347848 3.732214 5.988196 H2O -! O 4.600039 9.254314 6.575944 H2O -! H 5.328688 9.073059 5.982269 H2O -! H 5.007063 9.672150 7.334875 H2O -! O 3.665373 6.210561 3.158420 H2O -! H 4.566850 6.413356 3.408312 H2O -! H 3.273115 7.061666 2.963521 H2O -! O 3.371648 6.925594 7.476036 H2O -! H 3.878372 7.435003 6.843607 H2O -! H 3.884673 6.966316 8.283117 H2O -! O 5.287920 3.270653 6.155080 H2O -! H 5.918240 3.116802 5.451335 H2O -! H 5.355924 2.495093 6.711958 H2O -! O 5.225237 6.959594 9.582991 H2O -! H 5.071858 7.687254 10.185667 H2O -! H 6.106394 7.112302 9.241707 H2O -! O 0.846293 5.595877 3.820630 H2O -! H 1.637363 5.184910 4.169264 H2O -! H 0.427645 4.908936 3.301903 H2O -! O 9.785620 8.164617 3.657879 H2O -! H 9.971698 7.227076 3.709104 H2O -! H 10.647901 8.579244 3.629806 H2O -! O 8.509982 4.430362 2.679946 H2O -! H 8.046808 5.126383 2.213838 H2O -! H 7.995317 4.290074 3.474723 H2O -! O 1.337625 8.580920 8.272484 H2O -! H 1.872601 7.864672 7.930401 H2O -! H 0.837635 8.186808 8.987268 H2O -! O 8.054437 9.221335 1.991376 H2O -! H 8.314696 10.115534 2.212519 H2O -! H 8.687134 8.667252 2.448452 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O + ! O 1.251703 2.406261 7.769908 H2O + ! H 0.554129 2.982634 8.082024 H2O + ! H 1.771257 2.954779 7.182181 H2O + ! O 1.596302 6.920128 0.656695 H2O + ! H 2.112148 6.126321 0.798136 H2O + ! H 1.776389 7.463264 1.424030 H2O + ! O 2.957518 3.771868 1.877387 H2O + ! H 3.754249 3.824017 1.349436 H2O + ! H 3.010580 4.524142 2.466878 H2O + ! O 0.228972 5.884026 6.532308 H2O + ! H 0.939475 5.243834 6.571945 H2O + ! H 0.515723 6.520548 5.877445 H2O + ! O 9.023431 6.119654 0.092451 H2O + ! H 9.852960 6.490366 0.393593 H2O + ! H 8.556008 6.860063 -0.294256 H2O + ! O 7.256289 8.493641 5.772041 H2O + ! H 7.886607 7.941321 6.234506 H2O + ! H 7.793855 9.141028 5.315813 H2O + ! O 5.090422 9.467016 0.743177 H2O + ! H 4.467366 9.971162 0.219851 H2O + ! H 5.758685 10.102795 0.998994 H2O + ! O 6.330888 7.363471 3.747750 H2O + ! H 6.652693 7.917443 3.036562 H2O + ! H 6.711966 7.743594 4.539279 H2O + ! O 7.763819 8.349367 9.279457 H2O + ! H 7.751955 8.745180 10.150905 H2O + ! H 7.829208 9.092212 8.679343 H2O + ! O 8.280798 3.837153 5.799282 H2O + ! H 8.312540 3.218330 6.528858 H2O + ! H 8.508855 4.680699 6.189990 H2O + ! O 8.878250 2.025797 1.664102 H2O + ! H 9.742249 1.704975 1.922581 H2O + ! H 8.799060 2.876412 2.095861 H2O + ! O 9.160372 0.285100 6.871004 H2O + ! H 9.505360 1.161677 6.701213 H2O + ! H 9.920117 -0.219794 7.161006 H2O + ! O 4.962043 4.134437 0.173376 H2O + ! H 4.749903 4.186003 -0.758595 H2O + ! H 5.248010 5.018415 0.403676 H2O + ! O 2.802896 8.690383 2.435952 H2O + ! H 3.576065 9.078451 2.026264 H2O + ! H 2.720238 9.146974 3.273164 H2O + ! O 9.123223 3.549232 8.876721 H2O + ! H 9.085561 4.493058 9.031660 H2O + ! H 9.215391 3.166305 9.749133 H2O + ! O 1.453702 1.402538 2.358278 H2O + ! H 1.999705 2.060411 1.927796 H2O + ! H 1.824184 0.564565 2.081195 H2O + ! O 6.536550 1.146790 7.609732 H2O + ! H 7.430334 0.849764 7.438978 H2O + ! H 6.576029 1.537017 8.482885 H2O + ! O 2.766709 0.881503 9.544263 H2O + ! H 2.415851 1.576460 8.987338 H2O + ! H 2.276957 0.099537 9.289499 H2O + ! O 0.856426 2.075964 5.010625 H2O + ! H 1.160987 1.818023 4.140602 H2O + ! H 0.350256 2.874437 4.860741 H2O + ! O 6.386036 1.918950 0.242690 H2O + ! H 5.768804 2.638450 0.375264 H2O + ! H 7.221823 2.257514 0.563730 H2O + ! O 2.733023 4.452756 5.850203 H2O + ! H 3.260797 5.243390 5.962382 H2O + ! H 3.347848 3.732214 5.988196 H2O + ! O 4.600039 9.254314 6.575944 H2O + ! H 5.328688 9.073059 5.982269 H2O + ! H 5.007063 9.672150 7.334875 H2O + ! O 3.665373 6.210561 3.158420 H2O + ! H 4.566850 6.413356 3.408312 H2O + ! H 3.273115 7.061666 2.963521 H2O + ! O 3.371648 6.925594 7.476036 H2O + ! H 3.878372 7.435003 6.843607 H2O + ! H 3.884673 6.966316 8.283117 H2O + ! O 5.287920 3.270653 6.155080 H2O + ! H 5.918240 3.116802 5.451335 H2O + ! H 5.355924 2.495093 6.711958 H2O + ! O 5.225237 6.959594 9.582991 H2O + ! H 5.071858 7.687254 10.185667 H2O + ! H 6.106394 7.112302 9.241707 H2O + ! O 0.846293 5.595877 3.820630 H2O + ! H 1.637363 5.184910 4.169264 H2O + ! H 0.427645 4.908936 3.301903 H2O + ! O 9.785620 8.164617 3.657879 H2O + ! H 9.971698 7.227076 3.709104 H2O + ! H 10.647901 8.579244 3.629806 H2O + ! O 8.509982 4.430362 2.679946 H2O + ! H 8.046808 5.126383 2.213838 H2O + ! H 7.995317 4.290074 3.474723 H2O + ! O 1.337625 8.580920 8.272484 H2O + ! H 1.872601 7.864672 7.930401 H2O + ! H 0.837635 8.186808 8.987268 H2O + ! O 8.054437 9.221335 1.991376 H2O + ! H 8.314696 10.115534 2.212519 H2O + ! H 8.687134 8.667252 2.448452 H2O &END COORD &KIND H ! BASIS_SET cFIT3 @@ -181,16 +178,20 @@ ! BASIS_SET DZVP-MOLOPT-GTH ! POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2O-32-se-ls-2 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END + THRESHOLD 0.000001 + &END TIMINGS ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -! TRACE -! TRACE_MAX 1000 + ! TRACE + ! TRACE_MAX 1000 &END GLOBAL diff --git a/tests/QS/regtest-dm-ls-scf-2/H2O-32-dftb-ls-4.inp b/tests/QS/regtest-dm-ls-scf-2/H2O-32-dftb-ls-4.inp index 70386f5277..b7172f8707 100644 --- a/tests/QS/regtest-dm-ls-scf-2/H2O-32-dftb-ls-4.inp +++ b/tests/QS/regtest-dm-ls-scf-2/H2O-32-dftb-ls-4.inp @@ -3,179 +3,180 @@ &FORCE_EVAL METHOD QS &DFT + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-6 + MATRIX_CLUSTER_TYPE ATOMIC + MAX_SCF 20 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN OFF + REPORT_ALL_SPARSITIES ON + S_PRECONDITIONER MOLECULAR + &END LS_SCF + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} + O_SPLINE 5 + &END EWALD + &END POISSON + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS LS_SCF METHOD DFTB &DFTB - SELF_CONSISTENT T - DO_EWALD T - DISPERSION F + DISPERSION F + DO_EWALD T + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD uff_table + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD uff_table &END PARAMETER &END DFTB &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS - &PRINT - &MULLIKEN OFF - &END - &END - &LS_SCF - MAX_SCF 20 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-6 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER MOLECULAR - MATRIX_CLUSTER_TYPE ATOMIC - REPORT_ALL_SPARSITIES ON - PERFORM_MU_SCAN OFF - &END &SCF - MAX_SCF 30 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 &PRINT &RESTART OFF - &END - &END - &END - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} - O_SPLINE 5 - &END EWALD - &END POISSON + &END RESTART + &END PRINT + &END SCF &END DFT &SUBSYS - &PRINT - &MOLECULES OFF - &END - &ATOMIC_COORDINATES OFF - &END - &END - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O - O 1.251703 2.406261 7.769908 H2O - H 0.554129 2.982634 8.082024 H2O - H 1.771257 2.954779 7.182181 H2O -! O 1.596302 6.920128 0.656695 H2O -! H 2.112148 6.126321 0.798136 H2O -! H 1.776389 7.463264 1.424030 H2O -! O 2.957518 3.771868 1.877387 H2O -! H 3.754249 3.824017 1.349436 H2O -! H 3.010580 4.524142 2.466878 H2O -! O 0.228972 5.884026 6.532308 H2O -! H 0.939475 5.243834 6.571945 H2O -! H 0.515723 6.520548 5.877445 H2O -! O 9.023431 6.119654 0.092451 H2O -! H 9.852960 6.490366 0.393593 H2O -! H 8.556008 6.860063 -0.294256 H2O -! O 7.256289 8.493641 5.772041 H2O -! H 7.886607 7.941321 6.234506 H2O -! H 7.793855 9.141028 5.315813 H2O -! O 5.090422 9.467016 0.743177 H2O -! H 4.467366 9.971162 0.219851 H2O -! H 5.758685 10.102795 0.998994 H2O -! O 6.330888 7.363471 3.747750 H2O -! H 6.652693 7.917443 3.036562 H2O -! H 6.711966 7.743594 4.539279 H2O -! O 7.763819 8.349367 9.279457 H2O -! H 7.751955 8.745180 10.150905 H2O -! H 7.829208 9.092212 8.679343 H2O -! O 8.280798 3.837153 5.799282 H2O -! H 8.312540 3.218330 6.528858 H2O -! H 8.508855 4.680699 6.189990 H2O -! O 8.878250 2.025797 1.664102 H2O -! H 9.742249 1.704975 1.922581 H2O -! H 8.799060 2.876412 2.095861 H2O -! O 9.160372 0.285100 6.871004 H2O -! H 9.505360 1.161677 6.701213 H2O -! H 9.920117 -0.219794 7.161006 H2O -! O 4.962043 4.134437 0.173376 H2O -! H 4.749903 4.186003 -0.758595 H2O -! H 5.248010 5.018415 0.403676 H2O -! O 2.802896 8.690383 2.435952 H2O -! H 3.576065 9.078451 2.026264 H2O -! H 2.720238 9.146974 3.273164 H2O -! O 9.123223 3.549232 8.876721 H2O -! H 9.085561 4.493058 9.031660 H2O -! H 9.215391 3.166305 9.749133 H2O -! O 1.453702 1.402538 2.358278 H2O -! H 1.999705 2.060411 1.927796 H2O -! H 1.824184 0.564565 2.081195 H2O -! O 6.536550 1.146790 7.609732 H2O -! H 7.430334 0.849764 7.438978 H2O -! H 6.576029 1.537017 8.482885 H2O -! O 2.766709 0.881503 9.544263 H2O -! H 2.415851 1.576460 8.987338 H2O -! H 2.276957 0.099537 9.289499 H2O -! O 0.856426 2.075964 5.010625 H2O -! H 1.160987 1.818023 4.140602 H2O -! H 0.350256 2.874437 4.860741 H2O -! O 6.386036 1.918950 0.242690 H2O -! H 5.768804 2.638450 0.375264 H2O -! H 7.221823 2.257514 0.563730 H2O -! O 2.733023 4.452756 5.850203 H2O -! H 3.260797 5.243390 5.962382 H2O -! H 3.347848 3.732214 5.988196 H2O -! O 4.600039 9.254314 6.575944 H2O -! H 5.328688 9.073059 5.982269 H2O -! H 5.007063 9.672150 7.334875 H2O -! O 3.665373 6.210561 3.158420 H2O -! H 4.566850 6.413356 3.408312 H2O -! H 3.273115 7.061666 2.963521 H2O -! O 3.371648 6.925594 7.476036 H2O -! H 3.878372 7.435003 6.843607 H2O -! H 3.884673 6.966316 8.283117 H2O -! O 5.287920 3.270653 6.155080 H2O -! H 5.918240 3.116802 5.451335 H2O -! H 5.355924 2.495093 6.711958 H2O -! O 5.225237 6.959594 9.582991 H2O -! H 5.071858 7.687254 10.185667 H2O -! H 6.106394 7.112302 9.241707 H2O -! O 0.846293 5.595877 3.820630 H2O -! H 1.637363 5.184910 4.169264 H2O -! H 0.427645 4.908936 3.301903 H2O -! O 9.785620 8.164617 3.657879 H2O -! H 9.971698 7.227076 3.709104 H2O -! H 10.647901 8.579244 3.629806 H2O -! O 8.509982 4.430362 2.679946 H2O -! H 8.046808 5.126383 2.213838 H2O -! H 7.995317 4.290074 3.474723 H2O -! O 1.337625 8.580920 8.272484 H2O -! H 1.872601 7.864672 7.930401 H2O -! H 0.837635 8.186808 8.987268 H2O -! O 8.054437 9.221335 1.991376 H2O -! H 8.314696 10.115534 2.212519 H2O -! H 8.687134 8.667252 2.448452 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O + O 1.251703 2.406261 7.769908 H2O + H 0.554129 2.982634 8.082024 H2O + H 1.771257 2.954779 7.182181 H2O + ! O 1.596302 6.920128 0.656695 H2O + ! H 2.112148 6.126321 0.798136 H2O + ! H 1.776389 7.463264 1.424030 H2O + ! O 2.957518 3.771868 1.877387 H2O + ! H 3.754249 3.824017 1.349436 H2O + ! H 3.010580 4.524142 2.466878 H2O + ! O 0.228972 5.884026 6.532308 H2O + ! H 0.939475 5.243834 6.571945 H2O + ! H 0.515723 6.520548 5.877445 H2O + ! O 9.023431 6.119654 0.092451 H2O + ! H 9.852960 6.490366 0.393593 H2O + ! H 8.556008 6.860063 -0.294256 H2O + ! O 7.256289 8.493641 5.772041 H2O + ! H 7.886607 7.941321 6.234506 H2O + ! H 7.793855 9.141028 5.315813 H2O + ! O 5.090422 9.467016 0.743177 H2O + ! H 4.467366 9.971162 0.219851 H2O + ! H 5.758685 10.102795 0.998994 H2O + ! O 6.330888 7.363471 3.747750 H2O + ! H 6.652693 7.917443 3.036562 H2O + ! H 6.711966 7.743594 4.539279 H2O + ! O 7.763819 8.349367 9.279457 H2O + ! H 7.751955 8.745180 10.150905 H2O + ! H 7.829208 9.092212 8.679343 H2O + ! O 8.280798 3.837153 5.799282 H2O + ! H 8.312540 3.218330 6.528858 H2O + ! H 8.508855 4.680699 6.189990 H2O + ! O 8.878250 2.025797 1.664102 H2O + ! H 9.742249 1.704975 1.922581 H2O + ! H 8.799060 2.876412 2.095861 H2O + ! O 9.160372 0.285100 6.871004 H2O + ! H 9.505360 1.161677 6.701213 H2O + ! H 9.920117 -0.219794 7.161006 H2O + ! O 4.962043 4.134437 0.173376 H2O + ! H 4.749903 4.186003 -0.758595 H2O + ! H 5.248010 5.018415 0.403676 H2O + ! O 2.802896 8.690383 2.435952 H2O + ! H 3.576065 9.078451 2.026264 H2O + ! H 2.720238 9.146974 3.273164 H2O + ! O 9.123223 3.549232 8.876721 H2O + ! H 9.085561 4.493058 9.031660 H2O + ! H 9.215391 3.166305 9.749133 H2O + ! O 1.453702 1.402538 2.358278 H2O + ! H 1.999705 2.060411 1.927796 H2O + ! H 1.824184 0.564565 2.081195 H2O + ! O 6.536550 1.146790 7.609732 H2O + ! H 7.430334 0.849764 7.438978 H2O + ! H 6.576029 1.537017 8.482885 H2O + ! O 2.766709 0.881503 9.544263 H2O + ! H 2.415851 1.576460 8.987338 H2O + ! H 2.276957 0.099537 9.289499 H2O + ! O 0.856426 2.075964 5.010625 H2O + ! H 1.160987 1.818023 4.140602 H2O + ! H 0.350256 2.874437 4.860741 H2O + ! O 6.386036 1.918950 0.242690 H2O + ! H 5.768804 2.638450 0.375264 H2O + ! H 7.221823 2.257514 0.563730 H2O + ! O 2.733023 4.452756 5.850203 H2O + ! H 3.260797 5.243390 5.962382 H2O + ! H 3.347848 3.732214 5.988196 H2O + ! O 4.600039 9.254314 6.575944 H2O + ! H 5.328688 9.073059 5.982269 H2O + ! H 5.007063 9.672150 7.334875 H2O + ! O 3.665373 6.210561 3.158420 H2O + ! H 4.566850 6.413356 3.408312 H2O + ! H 3.273115 7.061666 2.963521 H2O + ! O 3.371648 6.925594 7.476036 H2O + ! H 3.878372 7.435003 6.843607 H2O + ! H 3.884673 6.966316 8.283117 H2O + ! O 5.287920 3.270653 6.155080 H2O + ! H 5.918240 3.116802 5.451335 H2O + ! H 5.355924 2.495093 6.711958 H2O + ! O 5.225237 6.959594 9.582991 H2O + ! H 5.071858 7.687254 10.185667 H2O + ! H 6.106394 7.112302 9.241707 H2O + ! O 0.846293 5.595877 3.820630 H2O + ! H 1.637363 5.184910 4.169264 H2O + ! H 0.427645 4.908936 3.301903 H2O + ! O 9.785620 8.164617 3.657879 H2O + ! H 9.971698 7.227076 3.709104 H2O + ! H 10.647901 8.579244 3.629806 H2O + ! O 8.509982 4.430362 2.679946 H2O + ! H 8.046808 5.126383 2.213838 H2O + ! H 7.995317 4.290074 3.474723 H2O + ! O 1.337625 8.580920 8.272484 H2O + ! H 1.872601 7.864672 7.930401 H2O + ! H 0.837635 8.186808 8.987268 H2O + ! O 8.054437 9.221335 1.991376 H2O + ! H 8.314696 10.115534 2.212519 H2O + ! H 8.687134 8.667252 2.448452 H2O &END COORD + &PRINT + &ATOMIC_COORDINATES OFF + &END ATOMIC_COORDINATES + &MOLECULES OFF + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2O-32-dftb-ls-2 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END + THRESHOLD 0.000001 + &END TIMINGS ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -! TRACE -! TRACE_MAX 1000 + ! TRACE + ! TRACE_MAX 1000 &END GLOBAL diff --git a/tests/QS/regtest-dm-ls-scf-2/H2O-32-dftb-ls-5.inp b/tests/QS/regtest-dm-ls-scf-2/H2O-32-dftb-ls-5.inp index 91bf5ab3b0..557067b215 100644 --- a/tests/QS/regtest-dm-ls-scf-2/H2O-32-dftb-ls-5.inp +++ b/tests/QS/regtest-dm-ls-scf-2/H2O-32-dftb-ls-5.inp @@ -3,180 +3,181 @@ &FORCE_EVAL METHOD QS &DFT + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-6 + MATRIX_CLUSTER_TYPE ATOMIC + MAX_SCF 20 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN OFF + REPORT_ALL_SPARSITIES OFF + SIGN_SQRT_ORDER 2 + S_PRECONDITIONER MOLECULAR + &END LS_SCF + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} + O_SPLINE 5 + &END EWALD + &END POISSON + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS LS_SCF METHOD DFTB &DFTB - SELF_CONSISTENT T - DO_EWALD T - DISPERSION F + DISPERSION F + DO_EWALD T + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD uff_table + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD uff_table &END PARAMETER &END DFTB &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS - &PRINT - &MULLIKEN OFF - &END - &END - &LS_SCF - MAX_SCF 20 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-6 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER MOLECULAR - MATRIX_CLUSTER_TYPE ATOMIC - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - SIGN_SQRT_ORDER 2 - &END &SCF - MAX_SCF 30 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 &PRINT &RESTART OFF - &END - &END - &END - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} - O_SPLINE 5 - &END EWALD - &END POISSON + &END RESTART + &END PRINT + &END SCF &END DFT &SUBSYS - &PRINT - &MOLECULES OFF - &END - &ATOMIC_COORDINATES OFF - &END - &END - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O - O 1.251703 2.406261 7.769908 H2O - H 0.554129 2.982634 8.082024 H2O - H 1.771257 2.954779 7.182181 H2O -! O 1.596302 6.920128 0.656695 H2O -! H 2.112148 6.126321 0.798136 H2O -! H 1.776389 7.463264 1.424030 H2O -! O 2.957518 3.771868 1.877387 H2O -! H 3.754249 3.824017 1.349436 H2O -! H 3.010580 4.524142 2.466878 H2O -! O 0.228972 5.884026 6.532308 H2O -! H 0.939475 5.243834 6.571945 H2O -! H 0.515723 6.520548 5.877445 H2O -! O 9.023431 6.119654 0.092451 H2O -! H 9.852960 6.490366 0.393593 H2O -! H 8.556008 6.860063 -0.294256 H2O -! O 7.256289 8.493641 5.772041 H2O -! H 7.886607 7.941321 6.234506 H2O -! H 7.793855 9.141028 5.315813 H2O -! O 5.090422 9.467016 0.743177 H2O -! H 4.467366 9.971162 0.219851 H2O -! H 5.758685 10.102795 0.998994 H2O -! O 6.330888 7.363471 3.747750 H2O -! H 6.652693 7.917443 3.036562 H2O -! H 6.711966 7.743594 4.539279 H2O -! O 7.763819 8.349367 9.279457 H2O -! H 7.751955 8.745180 10.150905 H2O -! H 7.829208 9.092212 8.679343 H2O -! O 8.280798 3.837153 5.799282 H2O -! H 8.312540 3.218330 6.528858 H2O -! H 8.508855 4.680699 6.189990 H2O -! O 8.878250 2.025797 1.664102 H2O -! H 9.742249 1.704975 1.922581 H2O -! H 8.799060 2.876412 2.095861 H2O -! O 9.160372 0.285100 6.871004 H2O -! H 9.505360 1.161677 6.701213 H2O -! H 9.920117 -0.219794 7.161006 H2O -! O 4.962043 4.134437 0.173376 H2O -! H 4.749903 4.186003 -0.758595 H2O -! H 5.248010 5.018415 0.403676 H2O -! O 2.802896 8.690383 2.435952 H2O -! H 3.576065 9.078451 2.026264 H2O -! H 2.720238 9.146974 3.273164 H2O -! O 9.123223 3.549232 8.876721 H2O -! H 9.085561 4.493058 9.031660 H2O -! H 9.215391 3.166305 9.749133 H2O -! O 1.453702 1.402538 2.358278 H2O -! H 1.999705 2.060411 1.927796 H2O -! H 1.824184 0.564565 2.081195 H2O -! O 6.536550 1.146790 7.609732 H2O -! H 7.430334 0.849764 7.438978 H2O -! H 6.576029 1.537017 8.482885 H2O -! O 2.766709 0.881503 9.544263 H2O -! H 2.415851 1.576460 8.987338 H2O -! H 2.276957 0.099537 9.289499 H2O -! O 0.856426 2.075964 5.010625 H2O -! H 1.160987 1.818023 4.140602 H2O -! H 0.350256 2.874437 4.860741 H2O -! O 6.386036 1.918950 0.242690 H2O -! H 5.768804 2.638450 0.375264 H2O -! H 7.221823 2.257514 0.563730 H2O -! O 2.733023 4.452756 5.850203 H2O -! H 3.260797 5.243390 5.962382 H2O -! H 3.347848 3.732214 5.988196 H2O -! O 4.600039 9.254314 6.575944 H2O -! H 5.328688 9.073059 5.982269 H2O -! H 5.007063 9.672150 7.334875 H2O -! O 3.665373 6.210561 3.158420 H2O -! H 4.566850 6.413356 3.408312 H2O -! H 3.273115 7.061666 2.963521 H2O -! O 3.371648 6.925594 7.476036 H2O -! H 3.878372 7.435003 6.843607 H2O -! H 3.884673 6.966316 8.283117 H2O -! O 5.287920 3.270653 6.155080 H2O -! H 5.918240 3.116802 5.451335 H2O -! H 5.355924 2.495093 6.711958 H2O -! O 5.225237 6.959594 9.582991 H2O -! H 5.071858 7.687254 10.185667 H2O -! H 6.106394 7.112302 9.241707 H2O -! O 0.846293 5.595877 3.820630 H2O -! H 1.637363 5.184910 4.169264 H2O -! H 0.427645 4.908936 3.301903 H2O -! O 9.785620 8.164617 3.657879 H2O -! H 9.971698 7.227076 3.709104 H2O -! H 10.647901 8.579244 3.629806 H2O -! O 8.509982 4.430362 2.679946 H2O -! H 8.046808 5.126383 2.213838 H2O -! H 7.995317 4.290074 3.474723 H2O -! O 1.337625 8.580920 8.272484 H2O -! H 1.872601 7.864672 7.930401 H2O -! H 0.837635 8.186808 8.987268 H2O -! O 8.054437 9.221335 1.991376 H2O -! H 8.314696 10.115534 2.212519 H2O -! H 8.687134 8.667252 2.448452 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O + O 1.251703 2.406261 7.769908 H2O + H 0.554129 2.982634 8.082024 H2O + H 1.771257 2.954779 7.182181 H2O + ! O 1.596302 6.920128 0.656695 H2O + ! H 2.112148 6.126321 0.798136 H2O + ! H 1.776389 7.463264 1.424030 H2O + ! O 2.957518 3.771868 1.877387 H2O + ! H 3.754249 3.824017 1.349436 H2O + ! H 3.010580 4.524142 2.466878 H2O + ! O 0.228972 5.884026 6.532308 H2O + ! H 0.939475 5.243834 6.571945 H2O + ! H 0.515723 6.520548 5.877445 H2O + ! O 9.023431 6.119654 0.092451 H2O + ! H 9.852960 6.490366 0.393593 H2O + ! H 8.556008 6.860063 -0.294256 H2O + ! O 7.256289 8.493641 5.772041 H2O + ! H 7.886607 7.941321 6.234506 H2O + ! H 7.793855 9.141028 5.315813 H2O + ! O 5.090422 9.467016 0.743177 H2O + ! H 4.467366 9.971162 0.219851 H2O + ! H 5.758685 10.102795 0.998994 H2O + ! O 6.330888 7.363471 3.747750 H2O + ! H 6.652693 7.917443 3.036562 H2O + ! H 6.711966 7.743594 4.539279 H2O + ! O 7.763819 8.349367 9.279457 H2O + ! H 7.751955 8.745180 10.150905 H2O + ! H 7.829208 9.092212 8.679343 H2O + ! O 8.280798 3.837153 5.799282 H2O + ! H 8.312540 3.218330 6.528858 H2O + ! H 8.508855 4.680699 6.189990 H2O + ! O 8.878250 2.025797 1.664102 H2O + ! H 9.742249 1.704975 1.922581 H2O + ! H 8.799060 2.876412 2.095861 H2O + ! O 9.160372 0.285100 6.871004 H2O + ! H 9.505360 1.161677 6.701213 H2O + ! H 9.920117 -0.219794 7.161006 H2O + ! O 4.962043 4.134437 0.173376 H2O + ! H 4.749903 4.186003 -0.758595 H2O + ! H 5.248010 5.018415 0.403676 H2O + ! O 2.802896 8.690383 2.435952 H2O + ! H 3.576065 9.078451 2.026264 H2O + ! H 2.720238 9.146974 3.273164 H2O + ! O 9.123223 3.549232 8.876721 H2O + ! H 9.085561 4.493058 9.031660 H2O + ! H 9.215391 3.166305 9.749133 H2O + ! O 1.453702 1.402538 2.358278 H2O + ! H 1.999705 2.060411 1.927796 H2O + ! H 1.824184 0.564565 2.081195 H2O + ! O 6.536550 1.146790 7.609732 H2O + ! H 7.430334 0.849764 7.438978 H2O + ! H 6.576029 1.537017 8.482885 H2O + ! O 2.766709 0.881503 9.544263 H2O + ! H 2.415851 1.576460 8.987338 H2O + ! H 2.276957 0.099537 9.289499 H2O + ! O 0.856426 2.075964 5.010625 H2O + ! H 1.160987 1.818023 4.140602 H2O + ! H 0.350256 2.874437 4.860741 H2O + ! O 6.386036 1.918950 0.242690 H2O + ! H 5.768804 2.638450 0.375264 H2O + ! H 7.221823 2.257514 0.563730 H2O + ! O 2.733023 4.452756 5.850203 H2O + ! H 3.260797 5.243390 5.962382 H2O + ! H 3.347848 3.732214 5.988196 H2O + ! O 4.600039 9.254314 6.575944 H2O + ! H 5.328688 9.073059 5.982269 H2O + ! H 5.007063 9.672150 7.334875 H2O + ! O 3.665373 6.210561 3.158420 H2O + ! H 4.566850 6.413356 3.408312 H2O + ! H 3.273115 7.061666 2.963521 H2O + ! O 3.371648 6.925594 7.476036 H2O + ! H 3.878372 7.435003 6.843607 H2O + ! H 3.884673 6.966316 8.283117 H2O + ! O 5.287920 3.270653 6.155080 H2O + ! H 5.918240 3.116802 5.451335 H2O + ! H 5.355924 2.495093 6.711958 H2O + ! O 5.225237 6.959594 9.582991 H2O + ! H 5.071858 7.687254 10.185667 H2O + ! H 6.106394 7.112302 9.241707 H2O + ! O 0.846293 5.595877 3.820630 H2O + ! H 1.637363 5.184910 4.169264 H2O + ! H 0.427645 4.908936 3.301903 H2O + ! O 9.785620 8.164617 3.657879 H2O + ! H 9.971698 7.227076 3.709104 H2O + ! H 10.647901 8.579244 3.629806 H2O + ! O 8.509982 4.430362 2.679946 H2O + ! H 8.046808 5.126383 2.213838 H2O + ! H 7.995317 4.290074 3.474723 H2O + ! O 1.337625 8.580920 8.272484 H2O + ! H 1.872601 7.864672 7.930401 H2O + ! H 0.837635 8.186808 8.987268 H2O + ! O 8.054437 9.221335 1.991376 H2O + ! H 8.314696 10.115534 2.212519 H2O + ! H 8.687134 8.667252 2.448452 H2O &END COORD + &PRINT + &ATOMIC_COORDINATES OFF + &END ATOMIC_COORDINATES + &MOLECULES OFF + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2O-32-dftb-ls-2 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END + THRESHOLD 0.000001 + &END TIMINGS ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -! TRACE -! TRACE_MAX 1000 + ! TRACE + ! TRACE_MAX 1000 &END GLOBAL diff --git a/tests/QS/regtest-dm-ls-scf-2/H2O-32-dftb-ls-6.inp b/tests/QS/regtest-dm-ls-scf-2/H2O-32-dftb-ls-6.inp index a35d57398b..211955b524 100644 --- a/tests/QS/regtest-dm-ls-scf-2/H2O-32-dftb-ls-6.inp +++ b/tests/QS/regtest-dm-ls-scf-2/H2O-32-dftb-ls-6.inp @@ -3,180 +3,181 @@ &FORCE_EVAL METHOD QS &DFT + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-6 + MATRIX_CLUSTER_TYPE ATOMIC + MAX_SCF 20 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN OFF + REPORT_ALL_SPARSITIES OFF + SIGN_SQRT_ORDER 3 + S_PRECONDITIONER MOLECULAR + &END LS_SCF + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} + O_SPLINE 5 + &END EWALD + &END POISSON + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS LS_SCF METHOD DFTB &DFTB - SELF_CONSISTENT T - DO_EWALD T - DISPERSION F + DISPERSION F + DO_EWALD T + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD uff_table + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD uff_table &END PARAMETER &END DFTB &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS - &PRINT - &MULLIKEN OFF - &END - &END - &LS_SCF - MAX_SCF 20 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-6 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER MOLECULAR - MATRIX_CLUSTER_TYPE ATOMIC - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - SIGN_SQRT_ORDER 3 - &END &SCF - MAX_SCF 30 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 &PRINT &RESTART OFF - &END - &END - &END - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} - O_SPLINE 5 - &END EWALD - &END POISSON + &END RESTART + &END PRINT + &END SCF &END DFT &SUBSYS - &PRINT - &MOLECULES OFF - &END - &ATOMIC_COORDINATES OFF - &END - &END - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O - O 1.251703 2.406261 7.769908 H2O - H 0.554129 2.982634 8.082024 H2O - H 1.771257 2.954779 7.182181 H2O -! O 1.596302 6.920128 0.656695 H2O -! H 2.112148 6.126321 0.798136 H2O -! H 1.776389 7.463264 1.424030 H2O -! O 2.957518 3.771868 1.877387 H2O -! H 3.754249 3.824017 1.349436 H2O -! H 3.010580 4.524142 2.466878 H2O -! O 0.228972 5.884026 6.532308 H2O -! H 0.939475 5.243834 6.571945 H2O -! H 0.515723 6.520548 5.877445 H2O -! O 9.023431 6.119654 0.092451 H2O -! H 9.852960 6.490366 0.393593 H2O -! H 8.556008 6.860063 -0.294256 H2O -! O 7.256289 8.493641 5.772041 H2O -! H 7.886607 7.941321 6.234506 H2O -! H 7.793855 9.141028 5.315813 H2O -! O 5.090422 9.467016 0.743177 H2O -! H 4.467366 9.971162 0.219851 H2O -! H 5.758685 10.102795 0.998994 H2O -! O 6.330888 7.363471 3.747750 H2O -! H 6.652693 7.917443 3.036562 H2O -! H 6.711966 7.743594 4.539279 H2O -! O 7.763819 8.349367 9.279457 H2O -! H 7.751955 8.745180 10.150905 H2O -! H 7.829208 9.092212 8.679343 H2O -! O 8.280798 3.837153 5.799282 H2O -! H 8.312540 3.218330 6.528858 H2O -! H 8.508855 4.680699 6.189990 H2O -! O 8.878250 2.025797 1.664102 H2O -! H 9.742249 1.704975 1.922581 H2O -! H 8.799060 2.876412 2.095861 H2O -! O 9.160372 0.285100 6.871004 H2O -! H 9.505360 1.161677 6.701213 H2O -! H 9.920117 -0.219794 7.161006 H2O -! O 4.962043 4.134437 0.173376 H2O -! H 4.749903 4.186003 -0.758595 H2O -! H 5.248010 5.018415 0.403676 H2O -! O 2.802896 8.690383 2.435952 H2O -! H 3.576065 9.078451 2.026264 H2O -! H 2.720238 9.146974 3.273164 H2O -! O 9.123223 3.549232 8.876721 H2O -! H 9.085561 4.493058 9.031660 H2O -! H 9.215391 3.166305 9.749133 H2O -! O 1.453702 1.402538 2.358278 H2O -! H 1.999705 2.060411 1.927796 H2O -! H 1.824184 0.564565 2.081195 H2O -! O 6.536550 1.146790 7.609732 H2O -! H 7.430334 0.849764 7.438978 H2O -! H 6.576029 1.537017 8.482885 H2O -! O 2.766709 0.881503 9.544263 H2O -! H 2.415851 1.576460 8.987338 H2O -! H 2.276957 0.099537 9.289499 H2O -! O 0.856426 2.075964 5.010625 H2O -! H 1.160987 1.818023 4.140602 H2O -! H 0.350256 2.874437 4.860741 H2O -! O 6.386036 1.918950 0.242690 H2O -! H 5.768804 2.638450 0.375264 H2O -! H 7.221823 2.257514 0.563730 H2O -! O 2.733023 4.452756 5.850203 H2O -! H 3.260797 5.243390 5.962382 H2O -! H 3.347848 3.732214 5.988196 H2O -! O 4.600039 9.254314 6.575944 H2O -! H 5.328688 9.073059 5.982269 H2O -! H 5.007063 9.672150 7.334875 H2O -! O 3.665373 6.210561 3.158420 H2O -! H 4.566850 6.413356 3.408312 H2O -! H 3.273115 7.061666 2.963521 H2O -! O 3.371648 6.925594 7.476036 H2O -! H 3.878372 7.435003 6.843607 H2O -! H 3.884673 6.966316 8.283117 H2O -! O 5.287920 3.270653 6.155080 H2O -! H 5.918240 3.116802 5.451335 H2O -! H 5.355924 2.495093 6.711958 H2O -! O 5.225237 6.959594 9.582991 H2O -! H 5.071858 7.687254 10.185667 H2O -! H 6.106394 7.112302 9.241707 H2O -! O 0.846293 5.595877 3.820630 H2O -! H 1.637363 5.184910 4.169264 H2O -! H 0.427645 4.908936 3.301903 H2O -! O 9.785620 8.164617 3.657879 H2O -! H 9.971698 7.227076 3.709104 H2O -! H 10.647901 8.579244 3.629806 H2O -! O 8.509982 4.430362 2.679946 H2O -! H 8.046808 5.126383 2.213838 H2O -! H 7.995317 4.290074 3.474723 H2O -! O 1.337625 8.580920 8.272484 H2O -! H 1.872601 7.864672 7.930401 H2O -! H 0.837635 8.186808 8.987268 H2O -! O 8.054437 9.221335 1.991376 H2O -! H 8.314696 10.115534 2.212519 H2O -! H 8.687134 8.667252 2.448452 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O + O 1.251703 2.406261 7.769908 H2O + H 0.554129 2.982634 8.082024 H2O + H 1.771257 2.954779 7.182181 H2O + ! O 1.596302 6.920128 0.656695 H2O + ! H 2.112148 6.126321 0.798136 H2O + ! H 1.776389 7.463264 1.424030 H2O + ! O 2.957518 3.771868 1.877387 H2O + ! H 3.754249 3.824017 1.349436 H2O + ! H 3.010580 4.524142 2.466878 H2O + ! O 0.228972 5.884026 6.532308 H2O + ! H 0.939475 5.243834 6.571945 H2O + ! H 0.515723 6.520548 5.877445 H2O + ! O 9.023431 6.119654 0.092451 H2O + ! H 9.852960 6.490366 0.393593 H2O + ! H 8.556008 6.860063 -0.294256 H2O + ! O 7.256289 8.493641 5.772041 H2O + ! H 7.886607 7.941321 6.234506 H2O + ! H 7.793855 9.141028 5.315813 H2O + ! O 5.090422 9.467016 0.743177 H2O + ! H 4.467366 9.971162 0.219851 H2O + ! H 5.758685 10.102795 0.998994 H2O + ! O 6.330888 7.363471 3.747750 H2O + ! H 6.652693 7.917443 3.036562 H2O + ! H 6.711966 7.743594 4.539279 H2O + ! O 7.763819 8.349367 9.279457 H2O + ! H 7.751955 8.745180 10.150905 H2O + ! H 7.829208 9.092212 8.679343 H2O + ! O 8.280798 3.837153 5.799282 H2O + ! H 8.312540 3.218330 6.528858 H2O + ! H 8.508855 4.680699 6.189990 H2O + ! O 8.878250 2.025797 1.664102 H2O + ! H 9.742249 1.704975 1.922581 H2O + ! H 8.799060 2.876412 2.095861 H2O + ! O 9.160372 0.285100 6.871004 H2O + ! H 9.505360 1.161677 6.701213 H2O + ! H 9.920117 -0.219794 7.161006 H2O + ! O 4.962043 4.134437 0.173376 H2O + ! H 4.749903 4.186003 -0.758595 H2O + ! H 5.248010 5.018415 0.403676 H2O + ! O 2.802896 8.690383 2.435952 H2O + ! H 3.576065 9.078451 2.026264 H2O + ! H 2.720238 9.146974 3.273164 H2O + ! O 9.123223 3.549232 8.876721 H2O + ! H 9.085561 4.493058 9.031660 H2O + ! H 9.215391 3.166305 9.749133 H2O + ! O 1.453702 1.402538 2.358278 H2O + ! H 1.999705 2.060411 1.927796 H2O + ! H 1.824184 0.564565 2.081195 H2O + ! O 6.536550 1.146790 7.609732 H2O + ! H 7.430334 0.849764 7.438978 H2O + ! H 6.576029 1.537017 8.482885 H2O + ! O 2.766709 0.881503 9.544263 H2O + ! H 2.415851 1.576460 8.987338 H2O + ! H 2.276957 0.099537 9.289499 H2O + ! O 0.856426 2.075964 5.010625 H2O + ! H 1.160987 1.818023 4.140602 H2O + ! H 0.350256 2.874437 4.860741 H2O + ! O 6.386036 1.918950 0.242690 H2O + ! H 5.768804 2.638450 0.375264 H2O + ! H 7.221823 2.257514 0.563730 H2O + ! O 2.733023 4.452756 5.850203 H2O + ! H 3.260797 5.243390 5.962382 H2O + ! H 3.347848 3.732214 5.988196 H2O + ! O 4.600039 9.254314 6.575944 H2O + ! H 5.328688 9.073059 5.982269 H2O + ! H 5.007063 9.672150 7.334875 H2O + ! O 3.665373 6.210561 3.158420 H2O + ! H 4.566850 6.413356 3.408312 H2O + ! H 3.273115 7.061666 2.963521 H2O + ! O 3.371648 6.925594 7.476036 H2O + ! H 3.878372 7.435003 6.843607 H2O + ! H 3.884673 6.966316 8.283117 H2O + ! O 5.287920 3.270653 6.155080 H2O + ! H 5.918240 3.116802 5.451335 H2O + ! H 5.355924 2.495093 6.711958 H2O + ! O 5.225237 6.959594 9.582991 H2O + ! H 5.071858 7.687254 10.185667 H2O + ! H 6.106394 7.112302 9.241707 H2O + ! O 0.846293 5.595877 3.820630 H2O + ! H 1.637363 5.184910 4.169264 H2O + ! H 0.427645 4.908936 3.301903 H2O + ! O 9.785620 8.164617 3.657879 H2O + ! H 9.971698 7.227076 3.709104 H2O + ! H 10.647901 8.579244 3.629806 H2O + ! O 8.509982 4.430362 2.679946 H2O + ! H 8.046808 5.126383 2.213838 H2O + ! H 7.995317 4.290074 3.474723 H2O + ! O 1.337625 8.580920 8.272484 H2O + ! H 1.872601 7.864672 7.930401 H2O + ! H 0.837635 8.186808 8.987268 H2O + ! O 8.054437 9.221335 1.991376 H2O + ! H 8.314696 10.115534 2.212519 H2O + ! H 8.687134 8.667252 2.448452 H2O &END COORD + &PRINT + &ATOMIC_COORDINATES OFF + &END ATOMIC_COORDINATES + &MOLECULES OFF + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2O-32-dftb-ls-2 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END + THRESHOLD 0.000001 + &END TIMINGS ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -! TRACE -! TRACE_MAX 1000 + ! TRACE + ! TRACE_MAX 1000 &END GLOBAL diff --git a/tests/QS/regtest-dm-ls-scf-2/H2O-32-dftb-trs4.inp b/tests/QS/regtest-dm-ls-scf-2/H2O-32-dftb-trs4.inp index 3e916175df..8ec3813791 100644 --- a/tests/QS/regtest-dm-ls-scf-2/H2O-32-dftb-trs4.inp +++ b/tests/QS/regtest-dm-ls-scf-2/H2O-32-dftb-trs4.inp @@ -3,180 +3,181 @@ &FORCE_EVAL METHOD QS &DFT + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-6 + MAX_SCF 20 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN OFF + ! S_PRECONDITIONER MOLECULAR + ! PURIFICATION_METHOD SIGN_MATRIX + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES OFF + &END LS_SCF + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} + O_SPLINE 5 + &END EWALD + &END POISSON + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS LS_SCF METHOD DFTB &DFTB - SELF_CONSISTENT T - DO_EWALD T - DISPERSION F + DISPERSION F + DO_EWALD T + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD uff_table + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD uff_table &END PARAMETER &END DFTB &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS - &PRINT - &MULLIKEN OFF - &END - &END - &LS_SCF - MAX_SCF 20 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-6 - MU -0.20 - MIXING_FRACTION 0.45 - ! S_PRECONDITIONER MOLECULAR - ! PURIFICATION_METHOD SIGN_MATRIX - PURIFICATION_METHOD TRS4 - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - &END &SCF - MAX_SCF 30 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 &PRINT &RESTART OFF - &END - &END - &END - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} - O_SPLINE 5 - &END EWALD - &END POISSON + &END RESTART + &END PRINT + &END SCF &END DFT &SUBSYS - &PRINT - &MOLECULES OFF - &END - &ATOMIC_COORDINATES OFF - &END - &END - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O -! O 1.251703 2.406261 7.769908 H2O -! H 0.554129 2.982634 8.082024 H2O -! H 1.771257 2.954779 7.182181 H2O -! O 1.596302 6.920128 0.656695 H2O -! H 2.112148 6.126321 0.798136 H2O -! H 1.776389 7.463264 1.424030 H2O -! O 2.957518 3.771868 1.877387 H2O -! H 3.754249 3.824017 1.349436 H2O -! H 3.010580 4.524142 2.466878 H2O -! O 0.228972 5.884026 6.532308 H2O -! H 0.939475 5.243834 6.571945 H2O -! H 0.515723 6.520548 5.877445 H2O -! O 9.023431 6.119654 0.092451 H2O -! H 9.852960 6.490366 0.393593 H2O -! H 8.556008 6.860063 -0.294256 H2O -! O 7.256289 8.493641 5.772041 H2O -! H 7.886607 7.941321 6.234506 H2O -! H 7.793855 9.141028 5.315813 H2O -! O 5.090422 9.467016 0.743177 H2O -! H 4.467366 9.971162 0.219851 H2O -! H 5.758685 10.102795 0.998994 H2O -! O 6.330888 7.363471 3.747750 H2O -! H 6.652693 7.917443 3.036562 H2O -! H 6.711966 7.743594 4.539279 H2O -! O 7.763819 8.349367 9.279457 H2O -! H 7.751955 8.745180 10.150905 H2O -! H 7.829208 9.092212 8.679343 H2O -! O 8.280798 3.837153 5.799282 H2O -! H 8.312540 3.218330 6.528858 H2O -! H 8.508855 4.680699 6.189990 H2O -! O 8.878250 2.025797 1.664102 H2O -! H 9.742249 1.704975 1.922581 H2O -! H 8.799060 2.876412 2.095861 H2O -! O 9.160372 0.285100 6.871004 H2O -! H 9.505360 1.161677 6.701213 H2O -! H 9.920117 -0.219794 7.161006 H2O -! O 4.962043 4.134437 0.173376 H2O -! H 4.749903 4.186003 -0.758595 H2O -! H 5.248010 5.018415 0.403676 H2O -! O 2.802896 8.690383 2.435952 H2O -! H 3.576065 9.078451 2.026264 H2O -! H 2.720238 9.146974 3.273164 H2O -! O 9.123223 3.549232 8.876721 H2O -! H 9.085561 4.493058 9.031660 H2O -! H 9.215391 3.166305 9.749133 H2O -! O 1.453702 1.402538 2.358278 H2O -! H 1.999705 2.060411 1.927796 H2O -! H 1.824184 0.564565 2.081195 H2O -! O 6.536550 1.146790 7.609732 H2O -! H 7.430334 0.849764 7.438978 H2O -! H 6.576029 1.537017 8.482885 H2O -! O 2.766709 0.881503 9.544263 H2O -! H 2.415851 1.576460 8.987338 H2O -! H 2.276957 0.099537 9.289499 H2O -! O 0.856426 2.075964 5.010625 H2O -! H 1.160987 1.818023 4.140602 H2O -! H 0.350256 2.874437 4.860741 H2O -! O 6.386036 1.918950 0.242690 H2O -! H 5.768804 2.638450 0.375264 H2O -! H 7.221823 2.257514 0.563730 H2O -! O 2.733023 4.452756 5.850203 H2O -! H 3.260797 5.243390 5.962382 H2O -! H 3.347848 3.732214 5.988196 H2O -! O 4.600039 9.254314 6.575944 H2O -! H 5.328688 9.073059 5.982269 H2O -! H 5.007063 9.672150 7.334875 H2O -! O 3.665373 6.210561 3.158420 H2O -! H 4.566850 6.413356 3.408312 H2O -! H 3.273115 7.061666 2.963521 H2O -! O 3.371648 6.925594 7.476036 H2O -! H 3.878372 7.435003 6.843607 H2O -! H 3.884673 6.966316 8.283117 H2O -! O 5.287920 3.270653 6.155080 H2O -! H 5.918240 3.116802 5.451335 H2O -! H 5.355924 2.495093 6.711958 H2O -! O 5.225237 6.959594 9.582991 H2O -! H 5.071858 7.687254 10.185667 H2O -! H 6.106394 7.112302 9.241707 H2O -! O 0.846293 5.595877 3.820630 H2O -! H 1.637363 5.184910 4.169264 H2O -! H 0.427645 4.908936 3.301903 H2O -! O 9.785620 8.164617 3.657879 H2O -! H 9.971698 7.227076 3.709104 H2O -! H 10.647901 8.579244 3.629806 H2O -! O 8.509982 4.430362 2.679946 H2O -! H 8.046808 5.126383 2.213838 H2O -! H 7.995317 4.290074 3.474723 H2O -! O 1.337625 8.580920 8.272484 H2O -! H 1.872601 7.864672 7.930401 H2O -! H 0.837635 8.186808 8.987268 H2O -! O 8.054437 9.221335 1.991376 H2O -! H 8.314696 10.115534 2.212519 H2O -! H 8.687134 8.667252 2.448452 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O + ! O 1.251703 2.406261 7.769908 H2O + ! H 0.554129 2.982634 8.082024 H2O + ! H 1.771257 2.954779 7.182181 H2O + ! O 1.596302 6.920128 0.656695 H2O + ! H 2.112148 6.126321 0.798136 H2O + ! H 1.776389 7.463264 1.424030 H2O + ! O 2.957518 3.771868 1.877387 H2O + ! H 3.754249 3.824017 1.349436 H2O + ! H 3.010580 4.524142 2.466878 H2O + ! O 0.228972 5.884026 6.532308 H2O + ! H 0.939475 5.243834 6.571945 H2O + ! H 0.515723 6.520548 5.877445 H2O + ! O 9.023431 6.119654 0.092451 H2O + ! H 9.852960 6.490366 0.393593 H2O + ! H 8.556008 6.860063 -0.294256 H2O + ! O 7.256289 8.493641 5.772041 H2O + ! H 7.886607 7.941321 6.234506 H2O + ! H 7.793855 9.141028 5.315813 H2O + ! O 5.090422 9.467016 0.743177 H2O + ! H 4.467366 9.971162 0.219851 H2O + ! H 5.758685 10.102795 0.998994 H2O + ! O 6.330888 7.363471 3.747750 H2O + ! H 6.652693 7.917443 3.036562 H2O + ! H 6.711966 7.743594 4.539279 H2O + ! O 7.763819 8.349367 9.279457 H2O + ! H 7.751955 8.745180 10.150905 H2O + ! H 7.829208 9.092212 8.679343 H2O + ! O 8.280798 3.837153 5.799282 H2O + ! H 8.312540 3.218330 6.528858 H2O + ! H 8.508855 4.680699 6.189990 H2O + ! O 8.878250 2.025797 1.664102 H2O + ! H 9.742249 1.704975 1.922581 H2O + ! H 8.799060 2.876412 2.095861 H2O + ! O 9.160372 0.285100 6.871004 H2O + ! H 9.505360 1.161677 6.701213 H2O + ! H 9.920117 -0.219794 7.161006 H2O + ! O 4.962043 4.134437 0.173376 H2O + ! H 4.749903 4.186003 -0.758595 H2O + ! H 5.248010 5.018415 0.403676 H2O + ! O 2.802896 8.690383 2.435952 H2O + ! H 3.576065 9.078451 2.026264 H2O + ! H 2.720238 9.146974 3.273164 H2O + ! O 9.123223 3.549232 8.876721 H2O + ! H 9.085561 4.493058 9.031660 H2O + ! H 9.215391 3.166305 9.749133 H2O + ! O 1.453702 1.402538 2.358278 H2O + ! H 1.999705 2.060411 1.927796 H2O + ! H 1.824184 0.564565 2.081195 H2O + ! O 6.536550 1.146790 7.609732 H2O + ! H 7.430334 0.849764 7.438978 H2O + ! H 6.576029 1.537017 8.482885 H2O + ! O 2.766709 0.881503 9.544263 H2O + ! H 2.415851 1.576460 8.987338 H2O + ! H 2.276957 0.099537 9.289499 H2O + ! O 0.856426 2.075964 5.010625 H2O + ! H 1.160987 1.818023 4.140602 H2O + ! H 0.350256 2.874437 4.860741 H2O + ! O 6.386036 1.918950 0.242690 H2O + ! H 5.768804 2.638450 0.375264 H2O + ! H 7.221823 2.257514 0.563730 H2O + ! O 2.733023 4.452756 5.850203 H2O + ! H 3.260797 5.243390 5.962382 H2O + ! H 3.347848 3.732214 5.988196 H2O + ! O 4.600039 9.254314 6.575944 H2O + ! H 5.328688 9.073059 5.982269 H2O + ! H 5.007063 9.672150 7.334875 H2O + ! O 3.665373 6.210561 3.158420 H2O + ! H 4.566850 6.413356 3.408312 H2O + ! H 3.273115 7.061666 2.963521 H2O + ! O 3.371648 6.925594 7.476036 H2O + ! H 3.878372 7.435003 6.843607 H2O + ! H 3.884673 6.966316 8.283117 H2O + ! O 5.287920 3.270653 6.155080 H2O + ! H 5.918240 3.116802 5.451335 H2O + ! H 5.355924 2.495093 6.711958 H2O + ! O 5.225237 6.959594 9.582991 H2O + ! H 5.071858 7.687254 10.185667 H2O + ! H 6.106394 7.112302 9.241707 H2O + ! O 0.846293 5.595877 3.820630 H2O + ! H 1.637363 5.184910 4.169264 H2O + ! H 0.427645 4.908936 3.301903 H2O + ! O 9.785620 8.164617 3.657879 H2O + ! H 9.971698 7.227076 3.709104 H2O + ! H 10.647901 8.579244 3.629806 H2O + ! O 8.509982 4.430362 2.679946 H2O + ! H 8.046808 5.126383 2.213838 H2O + ! H 7.995317 4.290074 3.474723 H2O + ! O 1.337625 8.580920 8.272484 H2O + ! H 1.872601 7.864672 7.930401 H2O + ! H 0.837635 8.186808 8.987268 H2O + ! O 8.054437 9.221335 1.991376 H2O + ! H 8.314696 10.115534 2.212519 H2O + ! H 8.687134 8.667252 2.448452 H2O &END COORD + &PRINT + &ATOMIC_COORDINATES OFF + &END ATOMIC_COORDINATES + &MOLECULES OFF + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2O-32-dftb-ls-2 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END + THRESHOLD 0.000001 + &END TIMINGS ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -! TRACE -! TRACE_MAX 1000 + ! TRACE + ! TRACE_MAX 1000 &END GLOBAL diff --git a/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_01.inp b/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_01.inp index 0d3f9c4dcf..fb0e85836a 100644 --- a/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_01.inp +++ b/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_01.inp @@ -1,23 +1,32 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT small + ! TRACE_MASTER FALSE + ! TRACE + RUN_TYPE ENERGY + ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - &QS - METHOD PM6 - LS_SCF - &SE - &END - &END QS &LS_SCF - MAX_SCF 50 EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-7 - MU 0.1 - MIXING_FRACTION 0.35 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES ON + EPS_SCF 1.0E-7 MATRIX_CLUSTER_TYPE ATOMIC + MAX_SCF 50 + MIXING_FRACTION 0.35 + MU 0.1 PERFORM_MU_SCAN OFF - &END + REPORT_ALL_SPARSITIES ON + S_PRECONDITIONER NONE + &END LS_SCF + &QS + LS_SCF + METHOD PM6 + &SE + &END SE + &END QS &END DFT &SUBSYS &CELL @@ -25,18 +34,10 @@ &END CELL &TOPOLOGY CHARGE_BETA - CONN_FILE_NAME ../../Fist/sample_psf/ace_ala_nme.psf CONNECTIVITY PSF - COORD_FILE_NAME ../../Fist/sample_crd/ace_ala_nme.crd + CONN_FILE_NAME ../../Fist/sample_psf/ace_ala_nme.psf COORDINATE CRD + COORD_FILE_NAME ../../Fist/sample_crd/ace_ala_nme.crd &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT small -! TRACE_MASTER FALSE -! TRACE - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -&END GLOBAL diff --git a/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_02.inp b/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_02.inp index 29ec9f23de..c1ed89e4db 100644 --- a/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_02.inp +++ b/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_02.inp @@ -1,23 +1,32 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT small + ! TRACE_MASTER FALSE + ! TRACE + RUN_TYPE ENERGY + ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - &QS - METHOD PM6 - LS_SCF - &SE - &END - &END QS &LS_SCF - MAX_SCF 50 EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-7 - MU 0.1 - MIXING_FRACTION 0.35 - S_PRECONDITIONER ATOMIC - REPORT_ALL_SPARSITIES ON + EPS_SCF 1.0E-7 MATRIX_CLUSTER_TYPE ATOMIC + MAX_SCF 50 + MIXING_FRACTION 0.35 + MU 0.1 PERFORM_MU_SCAN OFF - &END + REPORT_ALL_SPARSITIES ON + S_PRECONDITIONER ATOMIC + &END LS_SCF + &QS + LS_SCF + METHOD PM6 + &SE + &END SE + &END QS &END DFT &SUBSYS &CELL @@ -25,18 +34,10 @@ &END CELL &TOPOLOGY CHARGE_BETA - CONN_FILE_NAME ../../Fist/sample_psf/ace_ala_nme.psf CONNECTIVITY PSF - COORD_FILE_NAME ../../Fist/sample_crd/ace_ala_nme.crd + CONN_FILE_NAME ../../Fist/sample_psf/ace_ala_nme.psf COORDINATE CRD + COORD_FILE_NAME ../../Fist/sample_crd/ace_ala_nme.crd &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT small -! TRACE_MASTER FALSE -! TRACE - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -&END GLOBAL diff --git a/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_03.inp b/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_03.inp index 14c16a938b..8d3eedfcc9 100644 --- a/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_03.inp +++ b/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_03.inp @@ -1,23 +1,32 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT small + ! TRACE_MASTER FALSE + ! TRACE + RUN_TYPE ENERGY + ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - &QS - METHOD PM6 - LS_SCF - &SE - &END - &END QS &LS_SCF - MAX_SCF 50 EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-7 - MU 0.1 - MIXING_FRACTION 0.35 - S_PRECONDITIONER MOLECULAR - REPORT_ALL_SPARSITIES ON + EPS_SCF 1.0E-7 MATRIX_CLUSTER_TYPE ATOMIC + MAX_SCF 50 + MIXING_FRACTION 0.35 + MU 0.1 PERFORM_MU_SCAN OFF - &END + REPORT_ALL_SPARSITIES ON + S_PRECONDITIONER MOLECULAR + &END LS_SCF + &QS + LS_SCF + METHOD PM6 + &SE + &END SE + &END QS &END DFT &SUBSYS &CELL @@ -25,18 +34,10 @@ &END CELL &TOPOLOGY CHARGE_BETA - CONN_FILE_NAME ../../Fist/sample_psf/ace_ala_nme.psf CONNECTIVITY PSF - COORD_FILE_NAME ../../Fist/sample_crd/ace_ala_nme.crd + CONN_FILE_NAME ../../Fist/sample_psf/ace_ala_nme.psf COORDINATE CRD + COORD_FILE_NAME ../../Fist/sample_crd/ace_ala_nme.crd &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT small -! TRACE_MASTER FALSE -! TRACE - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -&END GLOBAL diff --git a/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_04.inp b/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_04.inp index 1d9ac1e845..de777908ac 100644 --- a/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_04.inp +++ b/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_04.inp @@ -1,23 +1,32 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT small + ! TRACE_MASTER FALSE + ! TRACE + RUN_TYPE ENERGY + ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - &QS - METHOD PM6 - LS_SCF - &SE - &END - &END QS &LS_SCF - MAX_SCF 50 EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-7 - MU 0.1 - MIXING_FRACTION 0.35 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES ON + EPS_SCF 1.0E-7 MATRIX_CLUSTER_TYPE MOLECULAR + MAX_SCF 50 + MIXING_FRACTION 0.35 + MU 0.1 PERFORM_MU_SCAN OFF - &END + REPORT_ALL_SPARSITIES ON + S_PRECONDITIONER NONE + &END LS_SCF + &QS + LS_SCF + METHOD PM6 + &SE + &END SE + &END QS &END DFT &SUBSYS &CELL @@ -25,18 +34,10 @@ &END CELL &TOPOLOGY CHARGE_BETA - CONN_FILE_NAME ../../Fist/sample_psf/ace_ala_nme.psf CONNECTIVITY PSF - COORD_FILE_NAME ../../Fist/sample_crd/ace_ala_nme.crd + CONN_FILE_NAME ../../Fist/sample_psf/ace_ala_nme.psf COORDINATE CRD + COORD_FILE_NAME ../../Fist/sample_crd/ace_ala_nme.crd &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT small -! TRACE_MASTER FALSE -! TRACE - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -&END GLOBAL diff --git a/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_05.inp b/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_05.inp index 921cab6fe4..a5de638133 100644 --- a/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_05.inp +++ b/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_05.inp @@ -1,23 +1,32 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT small + ! TRACE_MASTER FALSE + ! TRACE + RUN_TYPE ENERGY + ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - &QS - METHOD PM6 - LS_SCF - &SE - &END - &END QS &LS_SCF - MAX_SCF 50 EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-7 - MU 0.1 - MIXING_FRACTION 0.35 - S_PRECONDITIONER ATOMIC - REPORT_ALL_SPARSITIES ON + EPS_SCF 1.0E-7 MATRIX_CLUSTER_TYPE MOLECULAR + MAX_SCF 50 + MIXING_FRACTION 0.35 + MU 0.1 PERFORM_MU_SCAN OFF - &END + REPORT_ALL_SPARSITIES ON + S_PRECONDITIONER ATOMIC + &END LS_SCF + &QS + LS_SCF + METHOD PM6 + &SE + &END SE + &END QS &END DFT &SUBSYS &CELL @@ -25,18 +34,10 @@ &END CELL &TOPOLOGY CHARGE_BETA - CONN_FILE_NAME ../../Fist/sample_psf/ace_ala_nme.psf CONNECTIVITY PSF - COORD_FILE_NAME ../../Fist/sample_crd/ace_ala_nme.crd + CONN_FILE_NAME ../../Fist/sample_psf/ace_ala_nme.psf COORDINATE CRD + COORD_FILE_NAME ../../Fist/sample_crd/ace_ala_nme.crd &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT small -! TRACE_MASTER FALSE -! TRACE - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -&END GLOBAL diff --git a/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_06.inp b/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_06.inp index 028b70122e..1a9af3bb37 100644 --- a/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_06.inp +++ b/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_06.inp @@ -1,23 +1,32 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT small + ! TRACE_MASTER FALSE + ! TRACE + RUN_TYPE ENERGY + ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - &QS - METHOD PM6 - LS_SCF - &SE - &END - &END QS &LS_SCF - MAX_SCF 50 EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-7 - MU 0.1 - MIXING_FRACTION 0.35 - S_PRECONDITIONER MOLECULAR - REPORT_ALL_SPARSITIES ON + EPS_SCF 1.0E-7 MATRIX_CLUSTER_TYPE MOLECULAR + MAX_SCF 50 + MIXING_FRACTION 0.35 + MU 0.1 PERFORM_MU_SCAN OFF - &END + REPORT_ALL_SPARSITIES ON + S_PRECONDITIONER MOLECULAR + &END LS_SCF + &QS + LS_SCF + METHOD PM6 + &SE + &END SE + &END QS &END DFT &SUBSYS &CELL @@ -25,18 +34,10 @@ &END CELL &TOPOLOGY CHARGE_BETA - CONN_FILE_NAME ../../Fist/sample_psf/ace_ala_nme.psf CONNECTIVITY PSF - COORD_FILE_NAME ../../Fist/sample_crd/ace_ala_nme.crd + CONN_FILE_NAME ../../Fist/sample_psf/ace_ala_nme.psf COORDINATE CRD + COORD_FILE_NAME ../../Fist/sample_crd/ace_ala_nme.crd &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT small -! TRACE_MASTER FALSE -! TRACE - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -&END GLOBAL diff --git a/tests/QS/regtest-dm-ls-scf-3/C_TRS4.inp b/tests/QS/regtest-dm-ls-scf-3/C_TRS4.inp index 5e7a06803b..f3882148f4 100644 --- a/tests/QS/regtest-dm-ls-scf-3/C_TRS4.inp +++ b/tests/QS/regtest-dm-ls-scf-3/C_TRS4.inp @@ -1,24 +1,29 @@ +&GLOBAL + PROJECT C_TRS4 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_SCF 1.0E-7 + MAX_SCF 100 + MIXING_FRACTION 0.3 + MU -0.1 + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE + &END LS_SCF &MGRID CUTOFF 200 &END MGRID &QS LS_SCF &END QS - &LS_SCF - MAX_SCF 100 - EPS_SCF 1.0E-7 - MU -0.1 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF - PURIFICATION_METHOD TRS4 - MIXING_FRACTION 0.3 - &END &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -29,7 +34,7 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - C 0.0 0.0 0.0 + C 0.0 0.0 0.0 &END COORD # test that in a minimal basis we still get the proper trace &KIND C @@ -37,12 +42,8 @@ POTENTIAL GTH-PBE &END KIND &TOPOLOGY - &CENTER_COORDINATES - &END - &END + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT C_TRS4 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-dm-ls-scf-3/H2O-32-dftb-ls-7.inp b/tests/QS/regtest-dm-ls-scf-3/H2O-32-dftb-ls-7.inp index ec337e962f..3d297079b6 100644 --- a/tests/QS/regtest-dm-ls-scf-3/H2O-32-dftb-ls-7.inp +++ b/tests/QS/regtest-dm-ls-scf-3/H2O-32-dftb-ls-7.inp @@ -3,180 +3,181 @@ &FORCE_EVAL METHOD QS &DFT + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-6 + MATRIX_CLUSTER_TYPE ATOMIC + MAX_SCF 20 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN OFF + REPORT_ALL_SPARSITIES OFF + SIGN_SQRT_ORDER 4 + S_PRECONDITIONER MOLECULAR + &END LS_SCF + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} + O_SPLINE 5 + &END EWALD + &END POISSON + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS LS_SCF METHOD DFTB &DFTB - SELF_CONSISTENT T - DO_EWALD T - DISPERSION F + DISPERSION F + DO_EWALD T + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD uff_table + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD uff_table &END PARAMETER &END DFTB &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS - &PRINT - &MULLIKEN OFF - &END - &END - &LS_SCF - MAX_SCF 20 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-6 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER MOLECULAR - MATRIX_CLUSTER_TYPE ATOMIC - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - SIGN_SQRT_ORDER 4 - &END &SCF - MAX_SCF 30 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 &PRINT &RESTART OFF - &END - &END - &END - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} - O_SPLINE 5 - &END EWALD - &END POISSON + &END RESTART + &END PRINT + &END SCF &END DFT &SUBSYS - &PRINT - &MOLECULES OFF - &END - &ATOMIC_COORDINATES OFF - &END - &END - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O - O 1.251703 2.406261 7.769908 H2O - H 0.554129 2.982634 8.082024 H2O - H 1.771257 2.954779 7.182181 H2O -! O 1.596302 6.920128 0.656695 H2O -! H 2.112148 6.126321 0.798136 H2O -! H 1.776389 7.463264 1.424030 H2O -! O 2.957518 3.771868 1.877387 H2O -! H 3.754249 3.824017 1.349436 H2O -! H 3.010580 4.524142 2.466878 H2O -! O 0.228972 5.884026 6.532308 H2O -! H 0.939475 5.243834 6.571945 H2O -! H 0.515723 6.520548 5.877445 H2O -! O 9.023431 6.119654 0.092451 H2O -! H 9.852960 6.490366 0.393593 H2O -! H 8.556008 6.860063 -0.294256 H2O -! O 7.256289 8.493641 5.772041 H2O -! H 7.886607 7.941321 6.234506 H2O -! H 7.793855 9.141028 5.315813 H2O -! O 5.090422 9.467016 0.743177 H2O -! H 4.467366 9.971162 0.219851 H2O -! H 5.758685 10.102795 0.998994 H2O -! O 6.330888 7.363471 3.747750 H2O -! H 6.652693 7.917443 3.036562 H2O -! H 6.711966 7.743594 4.539279 H2O -! O 7.763819 8.349367 9.279457 H2O -! H 7.751955 8.745180 10.150905 H2O -! H 7.829208 9.092212 8.679343 H2O -! O 8.280798 3.837153 5.799282 H2O -! H 8.312540 3.218330 6.528858 H2O -! H 8.508855 4.680699 6.189990 H2O -! O 8.878250 2.025797 1.664102 H2O -! H 9.742249 1.704975 1.922581 H2O -! H 8.799060 2.876412 2.095861 H2O -! O 9.160372 0.285100 6.871004 H2O -! H 9.505360 1.161677 6.701213 H2O -! H 9.920117 -0.219794 7.161006 H2O -! O 4.962043 4.134437 0.173376 H2O -! H 4.749903 4.186003 -0.758595 H2O -! H 5.248010 5.018415 0.403676 H2O -! O 2.802896 8.690383 2.435952 H2O -! H 3.576065 9.078451 2.026264 H2O -! H 2.720238 9.146974 3.273164 H2O -! O 9.123223 3.549232 8.876721 H2O -! H 9.085561 4.493058 9.031660 H2O -! H 9.215391 3.166305 9.749133 H2O -! O 1.453702 1.402538 2.358278 H2O -! H 1.999705 2.060411 1.927796 H2O -! H 1.824184 0.564565 2.081195 H2O -! O 6.536550 1.146790 7.609732 H2O -! H 7.430334 0.849764 7.438978 H2O -! H 6.576029 1.537017 8.482885 H2O -! O 2.766709 0.881503 9.544263 H2O -! H 2.415851 1.576460 8.987338 H2O -! H 2.276957 0.099537 9.289499 H2O -! O 0.856426 2.075964 5.010625 H2O -! H 1.160987 1.818023 4.140602 H2O -! H 0.350256 2.874437 4.860741 H2O -! O 6.386036 1.918950 0.242690 H2O -! H 5.768804 2.638450 0.375264 H2O -! H 7.221823 2.257514 0.563730 H2O -! O 2.733023 4.452756 5.850203 H2O -! H 3.260797 5.243390 5.962382 H2O -! H 3.347848 3.732214 5.988196 H2O -! O 4.600039 9.254314 6.575944 H2O -! H 5.328688 9.073059 5.982269 H2O -! H 5.007063 9.672150 7.334875 H2O -! O 3.665373 6.210561 3.158420 H2O -! H 4.566850 6.413356 3.408312 H2O -! H 3.273115 7.061666 2.963521 H2O -! O 3.371648 6.925594 7.476036 H2O -! H 3.878372 7.435003 6.843607 H2O -! H 3.884673 6.966316 8.283117 H2O -! O 5.287920 3.270653 6.155080 H2O -! H 5.918240 3.116802 5.451335 H2O -! H 5.355924 2.495093 6.711958 H2O -! O 5.225237 6.959594 9.582991 H2O -! H 5.071858 7.687254 10.185667 H2O -! H 6.106394 7.112302 9.241707 H2O -! O 0.846293 5.595877 3.820630 H2O -! H 1.637363 5.184910 4.169264 H2O -! H 0.427645 4.908936 3.301903 H2O -! O 9.785620 8.164617 3.657879 H2O -! H 9.971698 7.227076 3.709104 H2O -! H 10.647901 8.579244 3.629806 H2O -! O 8.509982 4.430362 2.679946 H2O -! H 8.046808 5.126383 2.213838 H2O -! H 7.995317 4.290074 3.474723 H2O -! O 1.337625 8.580920 8.272484 H2O -! H 1.872601 7.864672 7.930401 H2O -! H 0.837635 8.186808 8.987268 H2O -! O 8.054437 9.221335 1.991376 H2O -! H 8.314696 10.115534 2.212519 H2O -! H 8.687134 8.667252 2.448452 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O + O 1.251703 2.406261 7.769908 H2O + H 0.554129 2.982634 8.082024 H2O + H 1.771257 2.954779 7.182181 H2O + ! O 1.596302 6.920128 0.656695 H2O + ! H 2.112148 6.126321 0.798136 H2O + ! H 1.776389 7.463264 1.424030 H2O + ! O 2.957518 3.771868 1.877387 H2O + ! H 3.754249 3.824017 1.349436 H2O + ! H 3.010580 4.524142 2.466878 H2O + ! O 0.228972 5.884026 6.532308 H2O + ! H 0.939475 5.243834 6.571945 H2O + ! H 0.515723 6.520548 5.877445 H2O + ! O 9.023431 6.119654 0.092451 H2O + ! H 9.852960 6.490366 0.393593 H2O + ! H 8.556008 6.860063 -0.294256 H2O + ! O 7.256289 8.493641 5.772041 H2O + ! H 7.886607 7.941321 6.234506 H2O + ! H 7.793855 9.141028 5.315813 H2O + ! O 5.090422 9.467016 0.743177 H2O + ! H 4.467366 9.971162 0.219851 H2O + ! H 5.758685 10.102795 0.998994 H2O + ! O 6.330888 7.363471 3.747750 H2O + ! H 6.652693 7.917443 3.036562 H2O + ! H 6.711966 7.743594 4.539279 H2O + ! O 7.763819 8.349367 9.279457 H2O + ! H 7.751955 8.745180 10.150905 H2O + ! H 7.829208 9.092212 8.679343 H2O + ! O 8.280798 3.837153 5.799282 H2O + ! H 8.312540 3.218330 6.528858 H2O + ! H 8.508855 4.680699 6.189990 H2O + ! O 8.878250 2.025797 1.664102 H2O + ! H 9.742249 1.704975 1.922581 H2O + ! H 8.799060 2.876412 2.095861 H2O + ! O 9.160372 0.285100 6.871004 H2O + ! H 9.505360 1.161677 6.701213 H2O + ! H 9.920117 -0.219794 7.161006 H2O + ! O 4.962043 4.134437 0.173376 H2O + ! H 4.749903 4.186003 -0.758595 H2O + ! H 5.248010 5.018415 0.403676 H2O + ! O 2.802896 8.690383 2.435952 H2O + ! H 3.576065 9.078451 2.026264 H2O + ! H 2.720238 9.146974 3.273164 H2O + ! O 9.123223 3.549232 8.876721 H2O + ! H 9.085561 4.493058 9.031660 H2O + ! H 9.215391 3.166305 9.749133 H2O + ! O 1.453702 1.402538 2.358278 H2O + ! H 1.999705 2.060411 1.927796 H2O + ! H 1.824184 0.564565 2.081195 H2O + ! O 6.536550 1.146790 7.609732 H2O + ! H 7.430334 0.849764 7.438978 H2O + ! H 6.576029 1.537017 8.482885 H2O + ! O 2.766709 0.881503 9.544263 H2O + ! H 2.415851 1.576460 8.987338 H2O + ! H 2.276957 0.099537 9.289499 H2O + ! O 0.856426 2.075964 5.010625 H2O + ! H 1.160987 1.818023 4.140602 H2O + ! H 0.350256 2.874437 4.860741 H2O + ! O 6.386036 1.918950 0.242690 H2O + ! H 5.768804 2.638450 0.375264 H2O + ! H 7.221823 2.257514 0.563730 H2O + ! O 2.733023 4.452756 5.850203 H2O + ! H 3.260797 5.243390 5.962382 H2O + ! H 3.347848 3.732214 5.988196 H2O + ! O 4.600039 9.254314 6.575944 H2O + ! H 5.328688 9.073059 5.982269 H2O + ! H 5.007063 9.672150 7.334875 H2O + ! O 3.665373 6.210561 3.158420 H2O + ! H 4.566850 6.413356 3.408312 H2O + ! H 3.273115 7.061666 2.963521 H2O + ! O 3.371648 6.925594 7.476036 H2O + ! H 3.878372 7.435003 6.843607 H2O + ! H 3.884673 6.966316 8.283117 H2O + ! O 5.287920 3.270653 6.155080 H2O + ! H 5.918240 3.116802 5.451335 H2O + ! H 5.355924 2.495093 6.711958 H2O + ! O 5.225237 6.959594 9.582991 H2O + ! H 5.071858 7.687254 10.185667 H2O + ! H 6.106394 7.112302 9.241707 H2O + ! O 0.846293 5.595877 3.820630 H2O + ! H 1.637363 5.184910 4.169264 H2O + ! H 0.427645 4.908936 3.301903 H2O + ! O 9.785620 8.164617 3.657879 H2O + ! H 9.971698 7.227076 3.709104 H2O + ! H 10.647901 8.579244 3.629806 H2O + ! O 8.509982 4.430362 2.679946 H2O + ! H 8.046808 5.126383 2.213838 H2O + ! H 7.995317 4.290074 3.474723 H2O + ! O 1.337625 8.580920 8.272484 H2O + ! H 1.872601 7.864672 7.930401 H2O + ! H 0.837635 8.186808 8.987268 H2O + ! O 8.054437 9.221335 1.991376 H2O + ! H 8.314696 10.115534 2.212519 H2O + ! H 8.687134 8.667252 2.448452 H2O &END COORD + &PRINT + &ATOMIC_COORDINATES OFF + &END ATOMIC_COORDINATES + &MOLECULES OFF + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2O-32-dftb-ls-2 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END + THRESHOLD 0.000001 + &END TIMINGS ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -! TRACE -! TRACE_MAX 1000 + ! TRACE + ! TRACE_MAX 1000 &END GLOBAL diff --git a/tests/QS/regtest-dm-ls-scf-3/H2O-32-dftb-ls-8.inp b/tests/QS/regtest-dm-ls-scf-3/H2O-32-dftb-ls-8.inp index e9af74b2e5..31b5a47add 100644 --- a/tests/QS/regtest-dm-ls-scf-3/H2O-32-dftb-ls-8.inp +++ b/tests/QS/regtest-dm-ls-scf-3/H2O-32-dftb-ls-8.inp @@ -3,180 +3,181 @@ &FORCE_EVAL METHOD QS &DFT + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-6 + MATRIX_CLUSTER_TYPE ATOMIC + MAX_SCF 20 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN OFF + REPORT_ALL_SPARSITIES OFF + SIGN_SQRT_ORDER 5 + S_PRECONDITIONER MOLECULAR + &END LS_SCF + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} + O_SPLINE 5 + &END EWALD + &END POISSON + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS LS_SCF METHOD DFTB &DFTB - SELF_CONSISTENT T - DO_EWALD T - DISPERSION F + DISPERSION F + DO_EWALD T + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD uff_table + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD uff_table &END PARAMETER &END DFTB &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS - &PRINT - &MULLIKEN OFF - &END - &END - &LS_SCF - MAX_SCF 20 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-6 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER MOLECULAR - MATRIX_CLUSTER_TYPE ATOMIC - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - SIGN_SQRT_ORDER 5 - &END &SCF - MAX_SCF 30 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 &PRINT &RESTART OFF - &END - &END - &END - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} - O_SPLINE 5 - &END EWALD - &END POISSON + &END RESTART + &END PRINT + &END SCF &END DFT &SUBSYS - &PRINT - &MOLECULES OFF - &END - &ATOMIC_COORDINATES OFF - &END - &END - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O - O 1.251703 2.406261 7.769908 H2O - H 0.554129 2.982634 8.082024 H2O - H 1.771257 2.954779 7.182181 H2O -! O 1.596302 6.920128 0.656695 H2O -! H 2.112148 6.126321 0.798136 H2O -! H 1.776389 7.463264 1.424030 H2O -! O 2.957518 3.771868 1.877387 H2O -! H 3.754249 3.824017 1.349436 H2O -! H 3.010580 4.524142 2.466878 H2O -! O 0.228972 5.884026 6.532308 H2O -! H 0.939475 5.243834 6.571945 H2O -! H 0.515723 6.520548 5.877445 H2O -! O 9.023431 6.119654 0.092451 H2O -! H 9.852960 6.490366 0.393593 H2O -! H 8.556008 6.860063 -0.294256 H2O -! O 7.256289 8.493641 5.772041 H2O -! H 7.886607 7.941321 6.234506 H2O -! H 7.793855 9.141028 5.315813 H2O -! O 5.090422 9.467016 0.743177 H2O -! H 4.467366 9.971162 0.219851 H2O -! H 5.758685 10.102795 0.998994 H2O -! O 6.330888 7.363471 3.747750 H2O -! H 6.652693 7.917443 3.036562 H2O -! H 6.711966 7.743594 4.539279 H2O -! O 7.763819 8.349367 9.279457 H2O -! H 7.751955 8.745180 10.150905 H2O -! H 7.829208 9.092212 8.679343 H2O -! O 8.280798 3.837153 5.799282 H2O -! H 8.312540 3.218330 6.528858 H2O -! H 8.508855 4.680699 6.189990 H2O -! O 8.878250 2.025797 1.664102 H2O -! H 9.742249 1.704975 1.922581 H2O -! H 8.799060 2.876412 2.095861 H2O -! O 9.160372 0.285100 6.871004 H2O -! H 9.505360 1.161677 6.701213 H2O -! H 9.920117 -0.219794 7.161006 H2O -! O 4.962043 4.134437 0.173376 H2O -! H 4.749903 4.186003 -0.758595 H2O -! H 5.248010 5.018415 0.403676 H2O -! O 2.802896 8.690383 2.435952 H2O -! H 3.576065 9.078451 2.026264 H2O -! H 2.720238 9.146974 3.273164 H2O -! O 9.123223 3.549232 8.876721 H2O -! H 9.085561 4.493058 9.031660 H2O -! H 9.215391 3.166305 9.749133 H2O -! O 1.453702 1.402538 2.358278 H2O -! H 1.999705 2.060411 1.927796 H2O -! H 1.824184 0.564565 2.081195 H2O -! O 6.536550 1.146790 7.609732 H2O -! H 7.430334 0.849764 7.438978 H2O -! H 6.576029 1.537017 8.482885 H2O -! O 2.766709 0.881503 9.544263 H2O -! H 2.415851 1.576460 8.987338 H2O -! H 2.276957 0.099537 9.289499 H2O -! O 0.856426 2.075964 5.010625 H2O -! H 1.160987 1.818023 4.140602 H2O -! H 0.350256 2.874437 4.860741 H2O -! O 6.386036 1.918950 0.242690 H2O -! H 5.768804 2.638450 0.375264 H2O -! H 7.221823 2.257514 0.563730 H2O -! O 2.733023 4.452756 5.850203 H2O -! H 3.260797 5.243390 5.962382 H2O -! H 3.347848 3.732214 5.988196 H2O -! O 4.600039 9.254314 6.575944 H2O -! H 5.328688 9.073059 5.982269 H2O -! H 5.007063 9.672150 7.334875 H2O -! O 3.665373 6.210561 3.158420 H2O -! H 4.566850 6.413356 3.408312 H2O -! H 3.273115 7.061666 2.963521 H2O -! O 3.371648 6.925594 7.476036 H2O -! H 3.878372 7.435003 6.843607 H2O -! H 3.884673 6.966316 8.283117 H2O -! O 5.287920 3.270653 6.155080 H2O -! H 5.918240 3.116802 5.451335 H2O -! H 5.355924 2.495093 6.711958 H2O -! O 5.225237 6.959594 9.582991 H2O -! H 5.071858 7.687254 10.185667 H2O -! H 6.106394 7.112302 9.241707 H2O -! O 0.846293 5.595877 3.820630 H2O -! H 1.637363 5.184910 4.169264 H2O -! H 0.427645 4.908936 3.301903 H2O -! O 9.785620 8.164617 3.657879 H2O -! H 9.971698 7.227076 3.709104 H2O -! H 10.647901 8.579244 3.629806 H2O -! O 8.509982 4.430362 2.679946 H2O -! H 8.046808 5.126383 2.213838 H2O -! H 7.995317 4.290074 3.474723 H2O -! O 1.337625 8.580920 8.272484 H2O -! H 1.872601 7.864672 7.930401 H2O -! H 0.837635 8.186808 8.987268 H2O -! O 8.054437 9.221335 1.991376 H2O -! H 8.314696 10.115534 2.212519 H2O -! H 8.687134 8.667252 2.448452 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O + O 1.251703 2.406261 7.769908 H2O + H 0.554129 2.982634 8.082024 H2O + H 1.771257 2.954779 7.182181 H2O + ! O 1.596302 6.920128 0.656695 H2O + ! H 2.112148 6.126321 0.798136 H2O + ! H 1.776389 7.463264 1.424030 H2O + ! O 2.957518 3.771868 1.877387 H2O + ! H 3.754249 3.824017 1.349436 H2O + ! H 3.010580 4.524142 2.466878 H2O + ! O 0.228972 5.884026 6.532308 H2O + ! H 0.939475 5.243834 6.571945 H2O + ! H 0.515723 6.520548 5.877445 H2O + ! O 9.023431 6.119654 0.092451 H2O + ! H 9.852960 6.490366 0.393593 H2O + ! H 8.556008 6.860063 -0.294256 H2O + ! O 7.256289 8.493641 5.772041 H2O + ! H 7.886607 7.941321 6.234506 H2O + ! H 7.793855 9.141028 5.315813 H2O + ! O 5.090422 9.467016 0.743177 H2O + ! H 4.467366 9.971162 0.219851 H2O + ! H 5.758685 10.102795 0.998994 H2O + ! O 6.330888 7.363471 3.747750 H2O + ! H 6.652693 7.917443 3.036562 H2O + ! H 6.711966 7.743594 4.539279 H2O + ! O 7.763819 8.349367 9.279457 H2O + ! H 7.751955 8.745180 10.150905 H2O + ! H 7.829208 9.092212 8.679343 H2O + ! O 8.280798 3.837153 5.799282 H2O + ! H 8.312540 3.218330 6.528858 H2O + ! H 8.508855 4.680699 6.189990 H2O + ! O 8.878250 2.025797 1.664102 H2O + ! H 9.742249 1.704975 1.922581 H2O + ! H 8.799060 2.876412 2.095861 H2O + ! O 9.160372 0.285100 6.871004 H2O + ! H 9.505360 1.161677 6.701213 H2O + ! H 9.920117 -0.219794 7.161006 H2O + ! O 4.962043 4.134437 0.173376 H2O + ! H 4.749903 4.186003 -0.758595 H2O + ! H 5.248010 5.018415 0.403676 H2O + ! O 2.802896 8.690383 2.435952 H2O + ! H 3.576065 9.078451 2.026264 H2O + ! H 2.720238 9.146974 3.273164 H2O + ! O 9.123223 3.549232 8.876721 H2O + ! H 9.085561 4.493058 9.031660 H2O + ! H 9.215391 3.166305 9.749133 H2O + ! O 1.453702 1.402538 2.358278 H2O + ! H 1.999705 2.060411 1.927796 H2O + ! H 1.824184 0.564565 2.081195 H2O + ! O 6.536550 1.146790 7.609732 H2O + ! H 7.430334 0.849764 7.438978 H2O + ! H 6.576029 1.537017 8.482885 H2O + ! O 2.766709 0.881503 9.544263 H2O + ! H 2.415851 1.576460 8.987338 H2O + ! H 2.276957 0.099537 9.289499 H2O + ! O 0.856426 2.075964 5.010625 H2O + ! H 1.160987 1.818023 4.140602 H2O + ! H 0.350256 2.874437 4.860741 H2O + ! O 6.386036 1.918950 0.242690 H2O + ! H 5.768804 2.638450 0.375264 H2O + ! H 7.221823 2.257514 0.563730 H2O + ! O 2.733023 4.452756 5.850203 H2O + ! H 3.260797 5.243390 5.962382 H2O + ! H 3.347848 3.732214 5.988196 H2O + ! O 4.600039 9.254314 6.575944 H2O + ! H 5.328688 9.073059 5.982269 H2O + ! H 5.007063 9.672150 7.334875 H2O + ! O 3.665373 6.210561 3.158420 H2O + ! H 4.566850 6.413356 3.408312 H2O + ! H 3.273115 7.061666 2.963521 H2O + ! O 3.371648 6.925594 7.476036 H2O + ! H 3.878372 7.435003 6.843607 H2O + ! H 3.884673 6.966316 8.283117 H2O + ! O 5.287920 3.270653 6.155080 H2O + ! H 5.918240 3.116802 5.451335 H2O + ! H 5.355924 2.495093 6.711958 H2O + ! O 5.225237 6.959594 9.582991 H2O + ! H 5.071858 7.687254 10.185667 H2O + ! H 6.106394 7.112302 9.241707 H2O + ! O 0.846293 5.595877 3.820630 H2O + ! H 1.637363 5.184910 4.169264 H2O + ! H 0.427645 4.908936 3.301903 H2O + ! O 9.785620 8.164617 3.657879 H2O + ! H 9.971698 7.227076 3.709104 H2O + ! H 10.647901 8.579244 3.629806 H2O + ! O 8.509982 4.430362 2.679946 H2O + ! H 8.046808 5.126383 2.213838 H2O + ! H 7.995317 4.290074 3.474723 H2O + ! O 1.337625 8.580920 8.272484 H2O + ! H 1.872601 7.864672 7.930401 H2O + ! H 0.837635 8.186808 8.987268 H2O + ! O 8.054437 9.221335 1.991376 H2O + ! H 8.314696 10.115534 2.212519 H2O + ! H 8.687134 8.667252 2.448452 H2O &END COORD + &PRINT + &ATOMIC_COORDINATES OFF + &END ATOMIC_COORDINATES + &MOLECULES OFF + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2O-32-dftb-ls-2 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END + THRESHOLD 0.000001 + &END TIMINGS ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -! TRACE -! TRACE_MAX 1000 + ! TRACE + ! TRACE_MAX 1000 &END GLOBAL diff --git a/tests/QS/regtest-dm-ls-scf-3/H2O-32-dftb-trs4-dyn.inp b/tests/QS/regtest-dm-ls-scf-3/H2O-32-dftb-trs4-dyn.inp index 504c7261e8..2437bb216f 100644 --- a/tests/QS/regtest-dm-ls-scf-3/H2O-32-dftb-trs4-dyn.inp +++ b/tests/QS/regtest-dm-ls-scf-3/H2O-32-dftb-trs4-dyn.inp @@ -3,181 +3,182 @@ &FORCE_EVAL METHOD QS &DFT + &LS_SCF + DYNAMIC_THRESHOLD + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-6 + MAX_SCF 20 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN OFF + ! S_PRECONDITIONER MOLECULAR + ! PURIFICATION_METHOD SIGN_MATRIX + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES OFF + &END LS_SCF + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} + O_SPLINE 5 + &END EWALD + &END POISSON + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS LS_SCF METHOD DFTB &DFTB - SELF_CONSISTENT T - DO_EWALD T - DISPERSION F + DISPERSION F + DO_EWALD T + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD uff_table + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD uff_table &END PARAMETER &END DFTB &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS - &PRINT - &MULLIKEN OFF - &END - &END - &LS_SCF - MAX_SCF 20 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-6 - MU -0.20 - MIXING_FRACTION 0.45 - ! S_PRECONDITIONER MOLECULAR - ! PURIFICATION_METHOD SIGN_MATRIX - PURIFICATION_METHOD TRS4 - DYNAMIC_THRESHOLD - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - &END &SCF - MAX_SCF 30 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 &PRINT &RESTART OFF - &END - &END - &END - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} - O_SPLINE 5 - &END EWALD - &END POISSON + &END RESTART + &END PRINT + &END SCF &END DFT &SUBSYS - &PRINT - &MOLECULES OFF - &END - &ATOMIC_COORDINATES OFF - &END - &END - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O -! O 1.251703 2.406261 7.769908 H2O -! H 0.554129 2.982634 8.082024 H2O -! H 1.771257 2.954779 7.182181 H2O -! O 1.596302 6.920128 0.656695 H2O -! H 2.112148 6.126321 0.798136 H2O -! H 1.776389 7.463264 1.424030 H2O -! O 2.957518 3.771868 1.877387 H2O -! H 3.754249 3.824017 1.349436 H2O -! H 3.010580 4.524142 2.466878 H2O -! O 0.228972 5.884026 6.532308 H2O -! H 0.939475 5.243834 6.571945 H2O -! H 0.515723 6.520548 5.877445 H2O -! O 9.023431 6.119654 0.092451 H2O -! H 9.852960 6.490366 0.393593 H2O -! H 8.556008 6.860063 -0.294256 H2O -! O 7.256289 8.493641 5.772041 H2O -! H 7.886607 7.941321 6.234506 H2O -! H 7.793855 9.141028 5.315813 H2O -! O 5.090422 9.467016 0.743177 H2O -! H 4.467366 9.971162 0.219851 H2O -! H 5.758685 10.102795 0.998994 H2O -! O 6.330888 7.363471 3.747750 H2O -! H 6.652693 7.917443 3.036562 H2O -! H 6.711966 7.743594 4.539279 H2O -! O 7.763819 8.349367 9.279457 H2O -! H 7.751955 8.745180 10.150905 H2O -! H 7.829208 9.092212 8.679343 H2O -! O 8.280798 3.837153 5.799282 H2O -! H 8.312540 3.218330 6.528858 H2O -! H 8.508855 4.680699 6.189990 H2O -! O 8.878250 2.025797 1.664102 H2O -! H 9.742249 1.704975 1.922581 H2O -! H 8.799060 2.876412 2.095861 H2O -! O 9.160372 0.285100 6.871004 H2O -! H 9.505360 1.161677 6.701213 H2O -! H 9.920117 -0.219794 7.161006 H2O -! O 4.962043 4.134437 0.173376 H2O -! H 4.749903 4.186003 -0.758595 H2O -! H 5.248010 5.018415 0.403676 H2O -! O 2.802896 8.690383 2.435952 H2O -! H 3.576065 9.078451 2.026264 H2O -! H 2.720238 9.146974 3.273164 H2O -! O 9.123223 3.549232 8.876721 H2O -! H 9.085561 4.493058 9.031660 H2O -! H 9.215391 3.166305 9.749133 H2O -! O 1.453702 1.402538 2.358278 H2O -! H 1.999705 2.060411 1.927796 H2O -! H 1.824184 0.564565 2.081195 H2O -! O 6.536550 1.146790 7.609732 H2O -! H 7.430334 0.849764 7.438978 H2O -! H 6.576029 1.537017 8.482885 H2O -! O 2.766709 0.881503 9.544263 H2O -! H 2.415851 1.576460 8.987338 H2O -! H 2.276957 0.099537 9.289499 H2O -! O 0.856426 2.075964 5.010625 H2O -! H 1.160987 1.818023 4.140602 H2O -! H 0.350256 2.874437 4.860741 H2O -! O 6.386036 1.918950 0.242690 H2O -! H 5.768804 2.638450 0.375264 H2O -! H 7.221823 2.257514 0.563730 H2O -! O 2.733023 4.452756 5.850203 H2O -! H 3.260797 5.243390 5.962382 H2O -! H 3.347848 3.732214 5.988196 H2O -! O 4.600039 9.254314 6.575944 H2O -! H 5.328688 9.073059 5.982269 H2O -! H 5.007063 9.672150 7.334875 H2O -! O 3.665373 6.210561 3.158420 H2O -! H 4.566850 6.413356 3.408312 H2O -! H 3.273115 7.061666 2.963521 H2O -! O 3.371648 6.925594 7.476036 H2O -! H 3.878372 7.435003 6.843607 H2O -! H 3.884673 6.966316 8.283117 H2O -! O 5.287920 3.270653 6.155080 H2O -! H 5.918240 3.116802 5.451335 H2O -! H 5.355924 2.495093 6.711958 H2O -! O 5.225237 6.959594 9.582991 H2O -! H 5.071858 7.687254 10.185667 H2O -! H 6.106394 7.112302 9.241707 H2O -! O 0.846293 5.595877 3.820630 H2O -! H 1.637363 5.184910 4.169264 H2O -! H 0.427645 4.908936 3.301903 H2O -! O 9.785620 8.164617 3.657879 H2O -! H 9.971698 7.227076 3.709104 H2O -! H 10.647901 8.579244 3.629806 H2O -! O 8.509982 4.430362 2.679946 H2O -! H 8.046808 5.126383 2.213838 H2O -! H 7.995317 4.290074 3.474723 H2O -! O 1.337625 8.580920 8.272484 H2O -! H 1.872601 7.864672 7.930401 H2O -! H 0.837635 8.186808 8.987268 H2O -! O 8.054437 9.221335 1.991376 H2O -! H 8.314696 10.115534 2.212519 H2O -! H 8.687134 8.667252 2.448452 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O + ! O 1.251703 2.406261 7.769908 H2O + ! H 0.554129 2.982634 8.082024 H2O + ! H 1.771257 2.954779 7.182181 H2O + ! O 1.596302 6.920128 0.656695 H2O + ! H 2.112148 6.126321 0.798136 H2O + ! H 1.776389 7.463264 1.424030 H2O + ! O 2.957518 3.771868 1.877387 H2O + ! H 3.754249 3.824017 1.349436 H2O + ! H 3.010580 4.524142 2.466878 H2O + ! O 0.228972 5.884026 6.532308 H2O + ! H 0.939475 5.243834 6.571945 H2O + ! H 0.515723 6.520548 5.877445 H2O + ! O 9.023431 6.119654 0.092451 H2O + ! H 9.852960 6.490366 0.393593 H2O + ! H 8.556008 6.860063 -0.294256 H2O + ! O 7.256289 8.493641 5.772041 H2O + ! H 7.886607 7.941321 6.234506 H2O + ! H 7.793855 9.141028 5.315813 H2O + ! O 5.090422 9.467016 0.743177 H2O + ! H 4.467366 9.971162 0.219851 H2O + ! H 5.758685 10.102795 0.998994 H2O + ! O 6.330888 7.363471 3.747750 H2O + ! H 6.652693 7.917443 3.036562 H2O + ! H 6.711966 7.743594 4.539279 H2O + ! O 7.763819 8.349367 9.279457 H2O + ! H 7.751955 8.745180 10.150905 H2O + ! H 7.829208 9.092212 8.679343 H2O + ! O 8.280798 3.837153 5.799282 H2O + ! H 8.312540 3.218330 6.528858 H2O + ! H 8.508855 4.680699 6.189990 H2O + ! O 8.878250 2.025797 1.664102 H2O + ! H 9.742249 1.704975 1.922581 H2O + ! H 8.799060 2.876412 2.095861 H2O + ! O 9.160372 0.285100 6.871004 H2O + ! H 9.505360 1.161677 6.701213 H2O + ! H 9.920117 -0.219794 7.161006 H2O + ! O 4.962043 4.134437 0.173376 H2O + ! H 4.749903 4.186003 -0.758595 H2O + ! H 5.248010 5.018415 0.403676 H2O + ! O 2.802896 8.690383 2.435952 H2O + ! H 3.576065 9.078451 2.026264 H2O + ! H 2.720238 9.146974 3.273164 H2O + ! O 9.123223 3.549232 8.876721 H2O + ! H 9.085561 4.493058 9.031660 H2O + ! H 9.215391 3.166305 9.749133 H2O + ! O 1.453702 1.402538 2.358278 H2O + ! H 1.999705 2.060411 1.927796 H2O + ! H 1.824184 0.564565 2.081195 H2O + ! O 6.536550 1.146790 7.609732 H2O + ! H 7.430334 0.849764 7.438978 H2O + ! H 6.576029 1.537017 8.482885 H2O + ! O 2.766709 0.881503 9.544263 H2O + ! H 2.415851 1.576460 8.987338 H2O + ! H 2.276957 0.099537 9.289499 H2O + ! O 0.856426 2.075964 5.010625 H2O + ! H 1.160987 1.818023 4.140602 H2O + ! H 0.350256 2.874437 4.860741 H2O + ! O 6.386036 1.918950 0.242690 H2O + ! H 5.768804 2.638450 0.375264 H2O + ! H 7.221823 2.257514 0.563730 H2O + ! O 2.733023 4.452756 5.850203 H2O + ! H 3.260797 5.243390 5.962382 H2O + ! H 3.347848 3.732214 5.988196 H2O + ! O 4.600039 9.254314 6.575944 H2O + ! H 5.328688 9.073059 5.982269 H2O + ! H 5.007063 9.672150 7.334875 H2O + ! O 3.665373 6.210561 3.158420 H2O + ! H 4.566850 6.413356 3.408312 H2O + ! H 3.273115 7.061666 2.963521 H2O + ! O 3.371648 6.925594 7.476036 H2O + ! H 3.878372 7.435003 6.843607 H2O + ! H 3.884673 6.966316 8.283117 H2O + ! O 5.287920 3.270653 6.155080 H2O + ! H 5.918240 3.116802 5.451335 H2O + ! H 5.355924 2.495093 6.711958 H2O + ! O 5.225237 6.959594 9.582991 H2O + ! H 5.071858 7.687254 10.185667 H2O + ! H 6.106394 7.112302 9.241707 H2O + ! O 0.846293 5.595877 3.820630 H2O + ! H 1.637363 5.184910 4.169264 H2O + ! H 0.427645 4.908936 3.301903 H2O + ! O 9.785620 8.164617 3.657879 H2O + ! H 9.971698 7.227076 3.709104 H2O + ! H 10.647901 8.579244 3.629806 H2O + ! O 8.509982 4.430362 2.679946 H2O + ! H 8.046808 5.126383 2.213838 H2O + ! H 7.995317 4.290074 3.474723 H2O + ! O 1.337625 8.580920 8.272484 H2O + ! H 1.872601 7.864672 7.930401 H2O + ! H 0.837635 8.186808 8.987268 H2O + ! O 8.054437 9.221335 1.991376 H2O + ! H 8.314696 10.115534 2.212519 H2O + ! H 8.687134 8.667252 2.448452 H2O &END COORD + &PRINT + &ATOMIC_COORDINATES OFF + &END ATOMIC_COORDINATES + &MOLECULES OFF + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2O-32-dftb-ls-2 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END + THRESHOLD 0.000001 + &END TIMINGS ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -! TRACE -! TRACE_MAX 1000 + ! TRACE + ! TRACE_MAX 1000 &END GLOBAL diff --git a/tests/QS/regtest-dm-ls-scf-3/H2O-chebyshev-01.inp b/tests/QS/regtest-dm-ls-scf-3/H2O-chebyshev-01.inp index c44e936c96..1da9b26498 100644 --- a/tests/QS/regtest-dm-ls-scf-3/H2O-chebyshev-01.inp +++ b/tests/QS/regtest-dm-ls-scf-3/H2O-chebyshev-01.inp @@ -3,184 +3,185 @@ &FORCE_EVAL METHOD QS &DFT + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-6 + MAX_SCF 20 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN OFF + REPORT_ALL_SPARSITIES ON + S_PRECONDITIONER MOLECULAR + &CHEBYSHEV + N_CHEBYSHEV 1000 + &DOS + N_GRIDPOINTS 1000 + &END DOS + &END CHEBYSHEV + &END LS_SCF + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} + O_SPLINE 5 + &END EWALD + &END POISSON + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS LS_SCF METHOD DFTB &DFTB - SELF_CONSISTENT T - DO_EWALD T - DISPERSION F + DISPERSION F + DO_EWALD T + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD uff_table + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD uff_table &END PARAMETER &END DFTB &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS - &PRINT - &MULLIKEN OFF - &END - &END - &LS_SCF - MAX_SCF 20 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-6 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER MOLECULAR - REPORT_ALL_SPARSITIES ON - PERFORM_MU_SCAN OFF - &CHEBYSHEV - N_CHEBYSHEV 1000 - &DOS - N_GRIDPOINTS 1000 - &END - &END - &END &SCF - MAX_SCF 30 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 &PRINT &RESTART OFF - &END - &END - &END - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} - O_SPLINE 5 - &END EWALD - &END POISSON + &END RESTART + &END PRINT + &END SCF &END DFT &SUBSYS - &PRINT - &MOLECULES OFF - &END - &ATOMIC_COORDINATES OFF - &END - &END - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O -! O 1.251703 2.406261 7.769908 H2O -! H 0.554129 2.982634 8.082024 H2O -! H 1.771257 2.954779 7.182181 H2O -! O 1.596302 6.920128 0.656695 H2O -! H 2.112148 6.126321 0.798136 H2O -! H 1.776389 7.463264 1.424030 H2O -! O 2.957518 3.771868 1.877387 H2O -! H 3.754249 3.824017 1.349436 H2O -! H 3.010580 4.524142 2.466878 H2O -! O 0.228972 5.884026 6.532308 H2O -! H 0.939475 5.243834 6.571945 H2O -! H 0.515723 6.520548 5.877445 H2O -! O 9.023431 6.119654 0.092451 H2O -! H 9.852960 6.490366 0.393593 H2O -! H 8.556008 6.860063 -0.294256 H2O -! O 7.256289 8.493641 5.772041 H2O -! H 7.886607 7.941321 6.234506 H2O -! H 7.793855 9.141028 5.315813 H2O -! O 5.090422 9.467016 0.743177 H2O -! H 4.467366 9.971162 0.219851 H2O -! H 5.758685 10.102795 0.998994 H2O -! O 6.330888 7.363471 3.747750 H2O -! H 6.652693 7.917443 3.036562 H2O -! H 6.711966 7.743594 4.539279 H2O -! O 7.763819 8.349367 9.279457 H2O -! H 7.751955 8.745180 10.150905 H2O -! H 7.829208 9.092212 8.679343 H2O -! O 8.280798 3.837153 5.799282 H2O -! H 8.312540 3.218330 6.528858 H2O -! H 8.508855 4.680699 6.189990 H2O -! O 8.878250 2.025797 1.664102 H2O -! H 9.742249 1.704975 1.922581 H2O -! H 8.799060 2.876412 2.095861 H2O -! O 9.160372 0.285100 6.871004 H2O -! H 9.505360 1.161677 6.701213 H2O -! H 9.920117 -0.219794 7.161006 H2O -! O 4.962043 4.134437 0.173376 H2O -! H 4.749903 4.186003 -0.758595 H2O -! H 5.248010 5.018415 0.403676 H2O -! O 2.802896 8.690383 2.435952 H2O -! H 3.576065 9.078451 2.026264 H2O -! H 2.720238 9.146974 3.273164 H2O -! O 9.123223 3.549232 8.876721 H2O -! H 9.085561 4.493058 9.031660 H2O -! H 9.215391 3.166305 9.749133 H2O -! O 1.453702 1.402538 2.358278 H2O -! H 1.999705 2.060411 1.927796 H2O -! H 1.824184 0.564565 2.081195 H2O -! O 6.536550 1.146790 7.609732 H2O -! H 7.430334 0.849764 7.438978 H2O -! H 6.576029 1.537017 8.482885 H2O -! O 2.766709 0.881503 9.544263 H2O -! H 2.415851 1.576460 8.987338 H2O -! H 2.276957 0.099537 9.289499 H2O -! O 0.856426 2.075964 5.010625 H2O -! H 1.160987 1.818023 4.140602 H2O -! H 0.350256 2.874437 4.860741 H2O -! O 6.386036 1.918950 0.242690 H2O -! H 5.768804 2.638450 0.375264 H2O -! H 7.221823 2.257514 0.563730 H2O -! O 2.733023 4.452756 5.850203 H2O -! H 3.260797 5.243390 5.962382 H2O -! H 3.347848 3.732214 5.988196 H2O -! O 4.600039 9.254314 6.575944 H2O -! H 5.328688 9.073059 5.982269 H2O -! H 5.007063 9.672150 7.334875 H2O -! O 3.665373 6.210561 3.158420 H2O -! H 4.566850 6.413356 3.408312 H2O -! H 3.273115 7.061666 2.963521 H2O -! O 3.371648 6.925594 7.476036 H2O -! H 3.878372 7.435003 6.843607 H2O -! H 3.884673 6.966316 8.283117 H2O -! O 5.287920 3.270653 6.155080 H2O -! H 5.918240 3.116802 5.451335 H2O -! H 5.355924 2.495093 6.711958 H2O -! O 5.225237 6.959594 9.582991 H2O -! H 5.071858 7.687254 10.185667 H2O -! H 6.106394 7.112302 9.241707 H2O -! O 0.846293 5.595877 3.820630 H2O -! H 1.637363 5.184910 4.169264 H2O -! H 0.427645 4.908936 3.301903 H2O -! O 9.785620 8.164617 3.657879 H2O -! H 9.971698 7.227076 3.709104 H2O -! H 10.647901 8.579244 3.629806 H2O -! O 8.509982 4.430362 2.679946 H2O -! H 8.046808 5.126383 2.213838 H2O -! H 7.995317 4.290074 3.474723 H2O -! O 1.337625 8.580920 8.272484 H2O -! H 1.872601 7.864672 7.930401 H2O -! H 0.837635 8.186808 8.987268 H2O -! O 8.054437 9.221335 1.991376 H2O -! H 8.314696 10.115534 2.212519 H2O -! H 8.687134 8.667252 2.448452 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O + ! O 1.251703 2.406261 7.769908 H2O + ! H 0.554129 2.982634 8.082024 H2O + ! H 1.771257 2.954779 7.182181 H2O + ! O 1.596302 6.920128 0.656695 H2O + ! H 2.112148 6.126321 0.798136 H2O + ! H 1.776389 7.463264 1.424030 H2O + ! O 2.957518 3.771868 1.877387 H2O + ! H 3.754249 3.824017 1.349436 H2O + ! H 3.010580 4.524142 2.466878 H2O + ! O 0.228972 5.884026 6.532308 H2O + ! H 0.939475 5.243834 6.571945 H2O + ! H 0.515723 6.520548 5.877445 H2O + ! O 9.023431 6.119654 0.092451 H2O + ! H 9.852960 6.490366 0.393593 H2O + ! H 8.556008 6.860063 -0.294256 H2O + ! O 7.256289 8.493641 5.772041 H2O + ! H 7.886607 7.941321 6.234506 H2O + ! H 7.793855 9.141028 5.315813 H2O + ! O 5.090422 9.467016 0.743177 H2O + ! H 4.467366 9.971162 0.219851 H2O + ! H 5.758685 10.102795 0.998994 H2O + ! O 6.330888 7.363471 3.747750 H2O + ! H 6.652693 7.917443 3.036562 H2O + ! H 6.711966 7.743594 4.539279 H2O + ! O 7.763819 8.349367 9.279457 H2O + ! H 7.751955 8.745180 10.150905 H2O + ! H 7.829208 9.092212 8.679343 H2O + ! O 8.280798 3.837153 5.799282 H2O + ! H 8.312540 3.218330 6.528858 H2O + ! H 8.508855 4.680699 6.189990 H2O + ! O 8.878250 2.025797 1.664102 H2O + ! H 9.742249 1.704975 1.922581 H2O + ! H 8.799060 2.876412 2.095861 H2O + ! O 9.160372 0.285100 6.871004 H2O + ! H 9.505360 1.161677 6.701213 H2O + ! H 9.920117 -0.219794 7.161006 H2O + ! O 4.962043 4.134437 0.173376 H2O + ! H 4.749903 4.186003 -0.758595 H2O + ! H 5.248010 5.018415 0.403676 H2O + ! O 2.802896 8.690383 2.435952 H2O + ! H 3.576065 9.078451 2.026264 H2O + ! H 2.720238 9.146974 3.273164 H2O + ! O 9.123223 3.549232 8.876721 H2O + ! H 9.085561 4.493058 9.031660 H2O + ! H 9.215391 3.166305 9.749133 H2O + ! O 1.453702 1.402538 2.358278 H2O + ! H 1.999705 2.060411 1.927796 H2O + ! H 1.824184 0.564565 2.081195 H2O + ! O 6.536550 1.146790 7.609732 H2O + ! H 7.430334 0.849764 7.438978 H2O + ! H 6.576029 1.537017 8.482885 H2O + ! O 2.766709 0.881503 9.544263 H2O + ! H 2.415851 1.576460 8.987338 H2O + ! H 2.276957 0.099537 9.289499 H2O + ! O 0.856426 2.075964 5.010625 H2O + ! H 1.160987 1.818023 4.140602 H2O + ! H 0.350256 2.874437 4.860741 H2O + ! O 6.386036 1.918950 0.242690 H2O + ! H 5.768804 2.638450 0.375264 H2O + ! H 7.221823 2.257514 0.563730 H2O + ! O 2.733023 4.452756 5.850203 H2O + ! H 3.260797 5.243390 5.962382 H2O + ! H 3.347848 3.732214 5.988196 H2O + ! O 4.600039 9.254314 6.575944 H2O + ! H 5.328688 9.073059 5.982269 H2O + ! H 5.007063 9.672150 7.334875 H2O + ! O 3.665373 6.210561 3.158420 H2O + ! H 4.566850 6.413356 3.408312 H2O + ! H 3.273115 7.061666 2.963521 H2O + ! O 3.371648 6.925594 7.476036 H2O + ! H 3.878372 7.435003 6.843607 H2O + ! H 3.884673 6.966316 8.283117 H2O + ! O 5.287920 3.270653 6.155080 H2O + ! H 5.918240 3.116802 5.451335 H2O + ! H 5.355924 2.495093 6.711958 H2O + ! O 5.225237 6.959594 9.582991 H2O + ! H 5.071858 7.687254 10.185667 H2O + ! H 6.106394 7.112302 9.241707 H2O + ! O 0.846293 5.595877 3.820630 H2O + ! H 1.637363 5.184910 4.169264 H2O + ! H 0.427645 4.908936 3.301903 H2O + ! O 9.785620 8.164617 3.657879 H2O + ! H 9.971698 7.227076 3.709104 H2O + ! H 10.647901 8.579244 3.629806 H2O + ! O 8.509982 4.430362 2.679946 H2O + ! H 8.046808 5.126383 2.213838 H2O + ! H 7.995317 4.290074 3.474723 H2O + ! O 1.337625 8.580920 8.272484 H2O + ! H 1.872601 7.864672 7.930401 H2O + ! H 0.837635 8.186808 8.987268 H2O + ! O 8.054437 9.221335 1.991376 H2O + ! H 8.314696 10.115534 2.212519 H2O + ! H 8.687134 8.667252 2.448452 H2O &END COORD + &PRINT + &ATOMIC_COORDINATES OFF + &END ATOMIC_COORDINATES + &MOLECULES OFF + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2O-32-dftb-ls-2 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END + THRESHOLD 0.000001 + &END TIMINGS ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -! TRACE -! TRACE_MAX 1000 + ! TRACE + ! TRACE_MAX 1000 &END GLOBAL diff --git a/tests/QS/regtest-dm-ls-scf-3/H2O-curvy-prop.inp b/tests/QS/regtest-dm-ls-scf-3/H2O-curvy-prop.inp index d0a7ae2fa8..34ef716174 100644 --- a/tests/QS/regtest-dm-ls-scf-3/H2O-curvy-prop.inp +++ b/tests/QS/regtest-dm-ls-scf-3/H2O-curvy-prop.inp @@ -1,75 +1,72 @@ @SET NREP 1 &FORCE_EVAL - ! print forces - &PRINT - &FORCES - &END - &END METHOD QS &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 20 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN OFF + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE + ! test cheby + &CHEBYSHEV + N_CHEBYSHEV 100 + &DOS + N_GRIDPOINTS 100 + &END DOS + &END CHEBYSHEV + &CURVY_STEPS + &END CURVY_STEPS + &END LS_SCF &MGRID CUTOFF 200 &END MGRID + &PRINT + &MULLIKEN + &END MULLIKEN + &END PRINT &QS EPS_DEFAULT 1.0E-12 LS_SCF &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 20 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-7 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - PURIFICATION_METHOD TRS4 - &CURVY_STEPS - &END - ! test cheby - &CHEBYSHEV - N_CHEBYSHEV 100 - &DOS - N_GRIDPOINTS 100 - &END - &END - &END &SCF - MAX_SCF 30 - EPS_SCF 1.0E-5 + EPS_SCF 1.0E-5 + MAX_SCF 30 &PRINT &RESTART OFF - &END - &END - &END + &END RESTART + &END PRINT + &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &PRINT - &MULLIKEN - &END - &END &END DFT + ! print forces + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9 9 9 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -79,14 +76,18 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ECUBE RUN_TYPE ENERGY_FORCE - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END + THRESHOLD 0.000001 + &END TIMINGS ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW &END GLOBAL diff --git a/tests/QS/regtest-dm-ls-scf-3/H2O-dft-ecube.inp b/tests/QS/regtest-dm-ls-scf-3/H2O-dft-ecube.inp index f5920019fb..91441dddcc 100644 --- a/tests/QS/regtest-dm-ls-scf-3/H2O-dft-ecube.inp +++ b/tests/QS/regtest-dm-ls-scf-3/H2O-dft-ecube.inp @@ -4,6 +4,27 @@ &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 20 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN OFF + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE + &CHEBYSHEV + N_CHEBYSHEV 400 + &DOS + N_GRIDPOINTS 2000 + &END DOS + &PRINT_SPECIFIC_E_DENSITY_CUBE + MAX_ENERGY -0.15 0.00 0.15 + MIN_ENERGY -0.28 -0.14 0.01 + &END PRINT_SPECIFIC_E_DENSITY_CUBE + &END CHEBYSHEV + &END LS_SCF &MGRID CUTOFF 200 &END MGRID @@ -13,61 +34,37 @@ &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 20 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-7 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - PURIFICATION_METHOD TRS4 - &CHEBYSHEV - N_CHEBYSHEV 400 - &DOS - N_GRIDPOINTS 2000 - &END DOS - &PRINT_SPECIFIC_E_DENSITY_CUBE - MIN_ENERGY -0.28 -0.14 0.01 - MAX_ENERGY -0.15 0.00 0.15 - &END PRINT_SPECIFIC_E_DENSITY_CUBE - &END CHEBYSHEV - &END &SCF - MAX_SCF 30 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 &PRINT &RESTART OFF - &END - &END - &END + &END RESTART + &END PRINT + &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O - O 1.251703 2.406261 7.769908 H2O - H 0.554129 2.982634 8.082024 H2O - H 1.771257 2.954779 7.182181 H2O - O 1.596302 6.920128 0.656695 H2O - H 2.112148 6.126321 0.798136 H2O - H 1.776389 7.463264 1.424030 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O + O 1.251703 2.406261 7.769908 H2O + H 0.554129 2.982634 8.082024 H2O + H 1.771257 2.954779 7.182181 H2O + O 1.596302 6.920128 0.656695 H2O + H 2.112148 6.126321 0.798136 H2O + H 1.776389 7.463264 1.424030 H2O &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -77,14 +74,18 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ECUBE RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END + THRESHOLD 0.000001 + &END TIMINGS ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW &END GLOBAL diff --git a/tests/QS/regtest-dm-ls-scf-3/H2O-dftb-tc2-1.inp b/tests/QS/regtest-dm-ls-scf-3/H2O-dftb-tc2-1.inp index d25be616fa..757a9974b0 100644 --- a/tests/QS/regtest-dm-ls-scf-3/H2O-dftb-tc2-1.inp +++ b/tests/QS/regtest-dm-ls-scf-3/H2O-dftb-tc2-1.inp @@ -3,181 +3,182 @@ &FORCE_EVAL METHOD QS &DFT + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-6 + MATRIX_CLUSTER_TYPE ATOMIC + MAX_SCF 20 + MIXING_FRACTION 0.45 + MU -0.20 + NON_MONOTONIC T + PERFORM_MU_SCAN OFF + PURIFICATION_METHOD TC2 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER MOLECULAR + &END LS_SCF + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} + O_SPLINE 5 + &END EWALD + &END POISSON + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS LS_SCF METHOD DFTB &DFTB - SELF_CONSISTENT T - DO_EWALD T - DISPERSION F + DISPERSION F + DO_EWALD T + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD uff_table + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD uff_table &END PARAMETER &END DFTB &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS - &PRINT - &MULLIKEN OFF - &END - &END - &LS_SCF - MAX_SCF 20 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-6 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER MOLECULAR - PURIFICATION_METHOD TC2 - NON_MONOTONIC T - MATRIX_CLUSTER_TYPE ATOMIC - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - &END &SCF - MAX_SCF 30 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 &PRINT &RESTART OFF - &END - &END - &END - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} - O_SPLINE 5 - &END EWALD - &END POISSON + &END RESTART + &END PRINT + &END SCF &END DFT &SUBSYS - &PRINT - &MOLECULES OFF - &END - &ATOMIC_COORDINATES OFF - &END - &END - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O - O 1.251703 2.406261 7.769908 H2O - H 0.554129 2.982634 8.082024 H2O - H 1.771257 2.954779 7.182181 H2O -! O 1.596302 6.920128 0.656695 H2O -! H 2.112148 6.126321 0.798136 H2O -! H 1.776389 7.463264 1.424030 H2O -! O 2.957518 3.771868 1.877387 H2O -! H 3.754249 3.824017 1.349436 H2O -! H 3.010580 4.524142 2.466878 H2O -! O 0.228972 5.884026 6.532308 H2O -! H 0.939475 5.243834 6.571945 H2O -! H 0.515723 6.520548 5.877445 H2O -! O 9.023431 6.119654 0.092451 H2O -! H 9.852960 6.490366 0.393593 H2O -! H 8.556008 6.860063 -0.294256 H2O -! O 7.256289 8.493641 5.772041 H2O -! H 7.886607 7.941321 6.234506 H2O -! H 7.793855 9.141028 5.315813 H2O -! O 5.090422 9.467016 0.743177 H2O -! H 4.467366 9.971162 0.219851 H2O -! H 5.758685 10.102795 0.998994 H2O -! O 6.330888 7.363471 3.747750 H2O -! H 6.652693 7.917443 3.036562 H2O -! H 6.711966 7.743594 4.539279 H2O -! O 7.763819 8.349367 9.279457 H2O -! H 7.751955 8.745180 10.150905 H2O -! H 7.829208 9.092212 8.679343 H2O -! O 8.280798 3.837153 5.799282 H2O -! H 8.312540 3.218330 6.528858 H2O -! H 8.508855 4.680699 6.189990 H2O -! O 8.878250 2.025797 1.664102 H2O -! H 9.742249 1.704975 1.922581 H2O -! H 8.799060 2.876412 2.095861 H2O -! O 9.160372 0.285100 6.871004 H2O -! H 9.505360 1.161677 6.701213 H2O -! H 9.920117 -0.219794 7.161006 H2O -! O 4.962043 4.134437 0.173376 H2O -! H 4.749903 4.186003 -0.758595 H2O -! H 5.248010 5.018415 0.403676 H2O -! O 2.802896 8.690383 2.435952 H2O -! H 3.576065 9.078451 2.026264 H2O -! H 2.720238 9.146974 3.273164 H2O -! O 9.123223 3.549232 8.876721 H2O -! H 9.085561 4.493058 9.031660 H2O -! H 9.215391 3.166305 9.749133 H2O -! O 1.453702 1.402538 2.358278 H2O -! H 1.999705 2.060411 1.927796 H2O -! H 1.824184 0.564565 2.081195 H2O -! O 6.536550 1.146790 7.609732 H2O -! H 7.430334 0.849764 7.438978 H2O -! H 6.576029 1.537017 8.482885 H2O -! O 2.766709 0.881503 9.544263 H2O -! H 2.415851 1.576460 8.987338 H2O -! H 2.276957 0.099537 9.289499 H2O -! O 0.856426 2.075964 5.010625 H2O -! H 1.160987 1.818023 4.140602 H2O -! H 0.350256 2.874437 4.860741 H2O -! O 6.386036 1.918950 0.242690 H2O -! H 5.768804 2.638450 0.375264 H2O -! H 7.221823 2.257514 0.563730 H2O -! O 2.733023 4.452756 5.850203 H2O -! H 3.260797 5.243390 5.962382 H2O -! H 3.347848 3.732214 5.988196 H2O -! O 4.600039 9.254314 6.575944 H2O -! H 5.328688 9.073059 5.982269 H2O -! H 5.007063 9.672150 7.334875 H2O -! O 3.665373 6.210561 3.158420 H2O -! H 4.566850 6.413356 3.408312 H2O -! H 3.273115 7.061666 2.963521 H2O -! O 3.371648 6.925594 7.476036 H2O -! H 3.878372 7.435003 6.843607 H2O -! H 3.884673 6.966316 8.283117 H2O -! O 5.287920 3.270653 6.155080 H2O -! H 5.918240 3.116802 5.451335 H2O -! H 5.355924 2.495093 6.711958 H2O -! O 5.225237 6.959594 9.582991 H2O -! H 5.071858 7.687254 10.185667 H2O -! H 6.106394 7.112302 9.241707 H2O -! O 0.846293 5.595877 3.820630 H2O -! H 1.637363 5.184910 4.169264 H2O -! H 0.427645 4.908936 3.301903 H2O -! O 9.785620 8.164617 3.657879 H2O -! H 9.971698 7.227076 3.709104 H2O -! H 10.647901 8.579244 3.629806 H2O -! O 8.509982 4.430362 2.679946 H2O -! H 8.046808 5.126383 2.213838 H2O -! H 7.995317 4.290074 3.474723 H2O -! O 1.337625 8.580920 8.272484 H2O -! H 1.872601 7.864672 7.930401 H2O -! H 0.837635 8.186808 8.987268 H2O -! O 8.054437 9.221335 1.991376 H2O -! H 8.314696 10.115534 2.212519 H2O -! H 8.687134 8.667252 2.448452 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O + O 1.251703 2.406261 7.769908 H2O + H 0.554129 2.982634 8.082024 H2O + H 1.771257 2.954779 7.182181 H2O + ! O 1.596302 6.920128 0.656695 H2O + ! H 2.112148 6.126321 0.798136 H2O + ! H 1.776389 7.463264 1.424030 H2O + ! O 2.957518 3.771868 1.877387 H2O + ! H 3.754249 3.824017 1.349436 H2O + ! H 3.010580 4.524142 2.466878 H2O + ! O 0.228972 5.884026 6.532308 H2O + ! H 0.939475 5.243834 6.571945 H2O + ! H 0.515723 6.520548 5.877445 H2O + ! O 9.023431 6.119654 0.092451 H2O + ! H 9.852960 6.490366 0.393593 H2O + ! H 8.556008 6.860063 -0.294256 H2O + ! O 7.256289 8.493641 5.772041 H2O + ! H 7.886607 7.941321 6.234506 H2O + ! H 7.793855 9.141028 5.315813 H2O + ! O 5.090422 9.467016 0.743177 H2O + ! H 4.467366 9.971162 0.219851 H2O + ! H 5.758685 10.102795 0.998994 H2O + ! O 6.330888 7.363471 3.747750 H2O + ! H 6.652693 7.917443 3.036562 H2O + ! H 6.711966 7.743594 4.539279 H2O + ! O 7.763819 8.349367 9.279457 H2O + ! H 7.751955 8.745180 10.150905 H2O + ! H 7.829208 9.092212 8.679343 H2O + ! O 8.280798 3.837153 5.799282 H2O + ! H 8.312540 3.218330 6.528858 H2O + ! H 8.508855 4.680699 6.189990 H2O + ! O 8.878250 2.025797 1.664102 H2O + ! H 9.742249 1.704975 1.922581 H2O + ! H 8.799060 2.876412 2.095861 H2O + ! O 9.160372 0.285100 6.871004 H2O + ! H 9.505360 1.161677 6.701213 H2O + ! H 9.920117 -0.219794 7.161006 H2O + ! O 4.962043 4.134437 0.173376 H2O + ! H 4.749903 4.186003 -0.758595 H2O + ! H 5.248010 5.018415 0.403676 H2O + ! O 2.802896 8.690383 2.435952 H2O + ! H 3.576065 9.078451 2.026264 H2O + ! H 2.720238 9.146974 3.273164 H2O + ! O 9.123223 3.549232 8.876721 H2O + ! H 9.085561 4.493058 9.031660 H2O + ! H 9.215391 3.166305 9.749133 H2O + ! O 1.453702 1.402538 2.358278 H2O + ! H 1.999705 2.060411 1.927796 H2O + ! H 1.824184 0.564565 2.081195 H2O + ! O 6.536550 1.146790 7.609732 H2O + ! H 7.430334 0.849764 7.438978 H2O + ! H 6.576029 1.537017 8.482885 H2O + ! O 2.766709 0.881503 9.544263 H2O + ! H 2.415851 1.576460 8.987338 H2O + ! H 2.276957 0.099537 9.289499 H2O + ! O 0.856426 2.075964 5.010625 H2O + ! H 1.160987 1.818023 4.140602 H2O + ! H 0.350256 2.874437 4.860741 H2O + ! O 6.386036 1.918950 0.242690 H2O + ! H 5.768804 2.638450 0.375264 H2O + ! H 7.221823 2.257514 0.563730 H2O + ! O 2.733023 4.452756 5.850203 H2O + ! H 3.260797 5.243390 5.962382 H2O + ! H 3.347848 3.732214 5.988196 H2O + ! O 4.600039 9.254314 6.575944 H2O + ! H 5.328688 9.073059 5.982269 H2O + ! H 5.007063 9.672150 7.334875 H2O + ! O 3.665373 6.210561 3.158420 H2O + ! H 4.566850 6.413356 3.408312 H2O + ! H 3.273115 7.061666 2.963521 H2O + ! O 3.371648 6.925594 7.476036 H2O + ! H 3.878372 7.435003 6.843607 H2O + ! H 3.884673 6.966316 8.283117 H2O + ! O 5.287920 3.270653 6.155080 H2O + ! H 5.918240 3.116802 5.451335 H2O + ! H 5.355924 2.495093 6.711958 H2O + ! O 5.225237 6.959594 9.582991 H2O + ! H 5.071858 7.687254 10.185667 H2O + ! H 6.106394 7.112302 9.241707 H2O + ! O 0.846293 5.595877 3.820630 H2O + ! H 1.637363 5.184910 4.169264 H2O + ! H 0.427645 4.908936 3.301903 H2O + ! O 9.785620 8.164617 3.657879 H2O + ! H 9.971698 7.227076 3.709104 H2O + ! H 10.647901 8.579244 3.629806 H2O + ! O 8.509982 4.430362 2.679946 H2O + ! H 8.046808 5.126383 2.213838 H2O + ! H 7.995317 4.290074 3.474723 H2O + ! O 1.337625 8.580920 8.272484 H2O + ! H 1.872601 7.864672 7.930401 H2O + ! H 0.837635 8.186808 8.987268 H2O + ! O 8.054437 9.221335 1.991376 H2O + ! H 8.314696 10.115534 2.212519 H2O + ! H 8.687134 8.667252 2.448452 H2O &END COORD + &PRINT + &ATOMIC_COORDINATES OFF + &END ATOMIC_COORDINATES + &MOLECULES OFF + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2O-32-dftb-ls-2 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END + THRESHOLD 0.000001 + &END TIMINGS ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -! TRACE -! TRACE_MAX 1000 + ! TRACE + ! TRACE_MAX 1000 &END GLOBAL diff --git a/tests/QS/regtest-dm-ls-scf-3/H2O-dftb-tc2-2.inp b/tests/QS/regtest-dm-ls-scf-3/H2O-dftb-tc2-2.inp index bae28eb5e7..cd747c415d 100644 --- a/tests/QS/regtest-dm-ls-scf-3/H2O-dftb-tc2-2.inp +++ b/tests/QS/regtest-dm-ls-scf-3/H2O-dftb-tc2-2.inp @@ -3,181 +3,182 @@ &FORCE_EVAL METHOD QS &DFT + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-6 + MATRIX_CLUSTER_TYPE ATOMIC + MAX_SCF 20 + MIXING_FRACTION 0.45 + MU -0.20 + NON_MONOTONIC F + PERFORM_MU_SCAN OFF + PURIFICATION_METHOD TC2 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER MOLECULAR + &END LS_SCF + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} + O_SPLINE 5 + &END EWALD + &END POISSON + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS LS_SCF METHOD DFTB &DFTB - SELF_CONSISTENT T - DO_EWALD T - DISPERSION F + DISPERSION F + DO_EWALD T + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD uff_table + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD uff_table &END PARAMETER &END DFTB &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS - &PRINT - &MULLIKEN OFF - &END - &END - &LS_SCF - MAX_SCF 20 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-6 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER MOLECULAR - PURIFICATION_METHOD TC2 - NON_MONOTONIC F - MATRIX_CLUSTER_TYPE ATOMIC - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - &END &SCF - MAX_SCF 30 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 &PRINT &RESTART OFF - &END - &END - &END - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} - O_SPLINE 5 - &END EWALD - &END POISSON + &END RESTART + &END PRINT + &END SCF &END DFT &SUBSYS - &PRINT - &MOLECULES OFF - &END - &ATOMIC_COORDINATES OFF - &END - &END - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O - O 1.251703 2.406261 7.769908 H2O - H 0.554129 2.982634 8.082024 H2O - H 1.771257 2.954779 7.182181 H2O -! O 1.596302 6.920128 0.656695 H2O -! H 2.112148 6.126321 0.798136 H2O -! H 1.776389 7.463264 1.424030 H2O -! O 2.957518 3.771868 1.877387 H2O -! H 3.754249 3.824017 1.349436 H2O -! H 3.010580 4.524142 2.466878 H2O -! O 0.228972 5.884026 6.532308 H2O -! H 0.939475 5.243834 6.571945 H2O -! H 0.515723 6.520548 5.877445 H2O -! O 9.023431 6.119654 0.092451 H2O -! H 9.852960 6.490366 0.393593 H2O -! H 8.556008 6.860063 -0.294256 H2O -! O 7.256289 8.493641 5.772041 H2O -! H 7.886607 7.941321 6.234506 H2O -! H 7.793855 9.141028 5.315813 H2O -! O 5.090422 9.467016 0.743177 H2O -! H 4.467366 9.971162 0.219851 H2O -! H 5.758685 10.102795 0.998994 H2O -! O 6.330888 7.363471 3.747750 H2O -! H 6.652693 7.917443 3.036562 H2O -! H 6.711966 7.743594 4.539279 H2O -! O 7.763819 8.349367 9.279457 H2O -! H 7.751955 8.745180 10.150905 H2O -! H 7.829208 9.092212 8.679343 H2O -! O 8.280798 3.837153 5.799282 H2O -! H 8.312540 3.218330 6.528858 H2O -! H 8.508855 4.680699 6.189990 H2O -! O 8.878250 2.025797 1.664102 H2O -! H 9.742249 1.704975 1.922581 H2O -! H 8.799060 2.876412 2.095861 H2O -! O 9.160372 0.285100 6.871004 H2O -! H 9.505360 1.161677 6.701213 H2O -! H 9.920117 -0.219794 7.161006 H2O -! O 4.962043 4.134437 0.173376 H2O -! H 4.749903 4.186003 -0.758595 H2O -! H 5.248010 5.018415 0.403676 H2O -! O 2.802896 8.690383 2.435952 H2O -! H 3.576065 9.078451 2.026264 H2O -! H 2.720238 9.146974 3.273164 H2O -! O 9.123223 3.549232 8.876721 H2O -! H 9.085561 4.493058 9.031660 H2O -! H 9.215391 3.166305 9.749133 H2O -! O 1.453702 1.402538 2.358278 H2O -! H 1.999705 2.060411 1.927796 H2O -! H 1.824184 0.564565 2.081195 H2O -! O 6.536550 1.146790 7.609732 H2O -! H 7.430334 0.849764 7.438978 H2O -! H 6.576029 1.537017 8.482885 H2O -! O 2.766709 0.881503 9.544263 H2O -! H 2.415851 1.576460 8.987338 H2O -! H 2.276957 0.099537 9.289499 H2O -! O 0.856426 2.075964 5.010625 H2O -! H 1.160987 1.818023 4.140602 H2O -! H 0.350256 2.874437 4.860741 H2O -! O 6.386036 1.918950 0.242690 H2O -! H 5.768804 2.638450 0.375264 H2O -! H 7.221823 2.257514 0.563730 H2O -! O 2.733023 4.452756 5.850203 H2O -! H 3.260797 5.243390 5.962382 H2O -! H 3.347848 3.732214 5.988196 H2O -! O 4.600039 9.254314 6.575944 H2O -! H 5.328688 9.073059 5.982269 H2O -! H 5.007063 9.672150 7.334875 H2O -! O 3.665373 6.210561 3.158420 H2O -! H 4.566850 6.413356 3.408312 H2O -! H 3.273115 7.061666 2.963521 H2O -! O 3.371648 6.925594 7.476036 H2O -! H 3.878372 7.435003 6.843607 H2O -! H 3.884673 6.966316 8.283117 H2O -! O 5.287920 3.270653 6.155080 H2O -! H 5.918240 3.116802 5.451335 H2O -! H 5.355924 2.495093 6.711958 H2O -! O 5.225237 6.959594 9.582991 H2O -! H 5.071858 7.687254 10.185667 H2O -! H 6.106394 7.112302 9.241707 H2O -! O 0.846293 5.595877 3.820630 H2O -! H 1.637363 5.184910 4.169264 H2O -! H 0.427645 4.908936 3.301903 H2O -! O 9.785620 8.164617 3.657879 H2O -! H 9.971698 7.227076 3.709104 H2O -! H 10.647901 8.579244 3.629806 H2O -! O 8.509982 4.430362 2.679946 H2O -! H 8.046808 5.126383 2.213838 H2O -! H 7.995317 4.290074 3.474723 H2O -! O 1.337625 8.580920 8.272484 H2O -! H 1.872601 7.864672 7.930401 H2O -! H 0.837635 8.186808 8.987268 H2O -! O 8.054437 9.221335 1.991376 H2O -! H 8.314696 10.115534 2.212519 H2O -! H 8.687134 8.667252 2.448452 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O + O 1.251703 2.406261 7.769908 H2O + H 0.554129 2.982634 8.082024 H2O + H 1.771257 2.954779 7.182181 H2O + ! O 1.596302 6.920128 0.656695 H2O + ! H 2.112148 6.126321 0.798136 H2O + ! H 1.776389 7.463264 1.424030 H2O + ! O 2.957518 3.771868 1.877387 H2O + ! H 3.754249 3.824017 1.349436 H2O + ! H 3.010580 4.524142 2.466878 H2O + ! O 0.228972 5.884026 6.532308 H2O + ! H 0.939475 5.243834 6.571945 H2O + ! H 0.515723 6.520548 5.877445 H2O + ! O 9.023431 6.119654 0.092451 H2O + ! H 9.852960 6.490366 0.393593 H2O + ! H 8.556008 6.860063 -0.294256 H2O + ! O 7.256289 8.493641 5.772041 H2O + ! H 7.886607 7.941321 6.234506 H2O + ! H 7.793855 9.141028 5.315813 H2O + ! O 5.090422 9.467016 0.743177 H2O + ! H 4.467366 9.971162 0.219851 H2O + ! H 5.758685 10.102795 0.998994 H2O + ! O 6.330888 7.363471 3.747750 H2O + ! H 6.652693 7.917443 3.036562 H2O + ! H 6.711966 7.743594 4.539279 H2O + ! O 7.763819 8.349367 9.279457 H2O + ! H 7.751955 8.745180 10.150905 H2O + ! H 7.829208 9.092212 8.679343 H2O + ! O 8.280798 3.837153 5.799282 H2O + ! H 8.312540 3.218330 6.528858 H2O + ! H 8.508855 4.680699 6.189990 H2O + ! O 8.878250 2.025797 1.664102 H2O + ! H 9.742249 1.704975 1.922581 H2O + ! H 8.799060 2.876412 2.095861 H2O + ! O 9.160372 0.285100 6.871004 H2O + ! H 9.505360 1.161677 6.701213 H2O + ! H 9.920117 -0.219794 7.161006 H2O + ! O 4.962043 4.134437 0.173376 H2O + ! H 4.749903 4.186003 -0.758595 H2O + ! H 5.248010 5.018415 0.403676 H2O + ! O 2.802896 8.690383 2.435952 H2O + ! H 3.576065 9.078451 2.026264 H2O + ! H 2.720238 9.146974 3.273164 H2O + ! O 9.123223 3.549232 8.876721 H2O + ! H 9.085561 4.493058 9.031660 H2O + ! H 9.215391 3.166305 9.749133 H2O + ! O 1.453702 1.402538 2.358278 H2O + ! H 1.999705 2.060411 1.927796 H2O + ! H 1.824184 0.564565 2.081195 H2O + ! O 6.536550 1.146790 7.609732 H2O + ! H 7.430334 0.849764 7.438978 H2O + ! H 6.576029 1.537017 8.482885 H2O + ! O 2.766709 0.881503 9.544263 H2O + ! H 2.415851 1.576460 8.987338 H2O + ! H 2.276957 0.099537 9.289499 H2O + ! O 0.856426 2.075964 5.010625 H2O + ! H 1.160987 1.818023 4.140602 H2O + ! H 0.350256 2.874437 4.860741 H2O + ! O 6.386036 1.918950 0.242690 H2O + ! H 5.768804 2.638450 0.375264 H2O + ! H 7.221823 2.257514 0.563730 H2O + ! O 2.733023 4.452756 5.850203 H2O + ! H 3.260797 5.243390 5.962382 H2O + ! H 3.347848 3.732214 5.988196 H2O + ! O 4.600039 9.254314 6.575944 H2O + ! H 5.328688 9.073059 5.982269 H2O + ! H 5.007063 9.672150 7.334875 H2O + ! O 3.665373 6.210561 3.158420 H2O + ! H 4.566850 6.413356 3.408312 H2O + ! H 3.273115 7.061666 2.963521 H2O + ! O 3.371648 6.925594 7.476036 H2O + ! H 3.878372 7.435003 6.843607 H2O + ! H 3.884673 6.966316 8.283117 H2O + ! O 5.287920 3.270653 6.155080 H2O + ! H 5.918240 3.116802 5.451335 H2O + ! H 5.355924 2.495093 6.711958 H2O + ! O 5.225237 6.959594 9.582991 H2O + ! H 5.071858 7.687254 10.185667 H2O + ! H 6.106394 7.112302 9.241707 H2O + ! O 0.846293 5.595877 3.820630 H2O + ! H 1.637363 5.184910 4.169264 H2O + ! H 0.427645 4.908936 3.301903 H2O + ! O 9.785620 8.164617 3.657879 H2O + ! H 9.971698 7.227076 3.709104 H2O + ! H 10.647901 8.579244 3.629806 H2O + ! O 8.509982 4.430362 2.679946 H2O + ! H 8.046808 5.126383 2.213838 H2O + ! H 7.995317 4.290074 3.474723 H2O + ! O 1.337625 8.580920 8.272484 H2O + ! H 1.872601 7.864672 7.930401 H2O + ! H 0.837635 8.186808 8.987268 H2O + ! O 8.054437 9.221335 1.991376 H2O + ! H 8.314696 10.115534 2.212519 H2O + ! H 8.687134 8.667252 2.448452 H2O &END COORD + &PRINT + &ATOMIC_COORDINATES OFF + &END ATOMIC_COORDINATES + &MOLECULES OFF + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2O-32-dftb-ls-2 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END + THRESHOLD 0.000001 + &END TIMINGS ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -! TRACE -! TRACE_MAX 1000 + ! TRACE + ! TRACE_MAX 1000 &END GLOBAL diff --git a/tests/QS/regtest-dm-ls-scf-3/H2O-dipole.inp b/tests/QS/regtest-dm-ls-scf-3/H2O-dipole.inp index 91629858c8..6c21f500e1 100644 --- a/tests/QS/regtest-dm-ls-scf-3/H2O-dipole.inp +++ b/tests/QS/regtest-dm-ls-scf-3/H2O-dipole.inp @@ -5,50 +5,54 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-6 + MAX_SCF 20 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN OFF + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER MOLECULAR + &END LS_SCF + &POISSON + &EWALD + EWALD_TYPE SPME + GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} + O_SPLINE 5 + &END EWALD + &END POISSON + &PRINT + &MOMENTS + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS LS_SCF &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS - &PRINT - &MULLIKEN OFF - &END - &MOMENTS - PERIODIC .FALSE. - REFERENCE COM - &END MOMENTS - &END - &LS_SCF - MAX_SCF 20 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-6 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER MOLECULAR - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - &END - &POISSON - &EWALD - EWALD_TYPE SPME - GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} - O_SPLINE 5 - &END EWALD - &END POISSON &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS - &PRINT - &MOLECULES OFF - &END - &ATOMIC_COORDINATES OFF - &END - &END + &CELL + ABC 9.8528 9.8528 9.8528 + PERIODIC NONE + &END CELL + # 32 H2O (TIP5P,1bar,300K) a = 9.8528 + &COORD + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O + &END COORD &KIND H BASIS_SET DZVP-MOLOPT-GTH-q1 POTENTIAL GTH-PADE-q1 @@ -57,26 +61,23 @@ BASIS_SET DZVP-MOLOPT-GTH-q6 POTENTIAL GTH-PADE-q6 &END KIND - &CELL - ABC 9.8528 9.8528 9.8528 - PERIODIC NONE - &END CELL - # 32 H2O (TIP5P,1bar,300K) a = 9.8528 - &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O - &END COORD + &PRINT + &ATOMIC_COORDINATES OFF + &END ATOMIC_COORDINATES + &MOLECULES OFF + &END MOLECULES + &END PRINT &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2O-32-dftb-ls-2 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END + THRESHOLD 0.000001 + &END TIMINGS ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -! TRACE -! TRACE_MAX 1000 + ! TRACE + ! TRACE_MAX 1000 &END GLOBAL diff --git a/tests/QS/regtest-dm-ls-scf-3/H2O-ewindow-01.inp b/tests/QS/regtest-dm-ls-scf-3/H2O-ewindow-01.inp index a3077083d0..b4043e8d2f 100644 --- a/tests/QS/regtest-dm-ls-scf-3/H2O-ewindow-01.inp +++ b/tests/QS/regtest-dm-ls-scf-3/H2O-ewindow-01.inp @@ -5,57 +5,61 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-6 + MAX_SCF 20 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN OFF + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER MOLECULAR + &END LS_SCF + &POISSON + &EWALD + EWALD_TYPE SPME + GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} + O_SPLINE 5 + &END EWALD + &END POISSON + &PRINT + &ENERGY_WINDOWS + N_WINDOWS 10 + PRINT_CUBES no + &EACH + JUST_ENERGY 1 + &END EACH + &END ENERGY_WINDOWS + &MOMENTS + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS LS_SCF &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS - &PRINT - &MULLIKEN OFF - &END - &MOMENTS - PERIODIC .FALSE. - REFERENCE COM - &END MOMENTS - &ENERGY_WINDOWS - &EACH - JUST_ENERGY 1 - &END EACH - N_WINDOWS 10 - PRINT_CUBES no - &END - &END - &LS_SCF - MAX_SCF 20 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-6 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER MOLECULAR - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - &END - &POISSON - &EWALD - EWALD_TYPE SPME - GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} - O_SPLINE 5 - &END EWALD - &END POISSON &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS - &PRINT - &MOLECULES OFF - &END - &ATOMIC_COORDINATES OFF - &END - &END + &CELL + ABC 9.8528 9.8528 9.8528 + PERIODIC NONE + &END CELL + # 32 H2O (TIP5P,1bar,300K) a = 9.8528 + &COORD + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O + &END COORD &KIND H BASIS_SET DZVP-MOLOPT-GTH-q1 POTENTIAL GTH-PADE-q1 @@ -64,26 +68,23 @@ BASIS_SET DZVP-MOLOPT-GTH-q6 POTENTIAL GTH-PADE-q6 &END KIND - &CELL - ABC 9.8528 9.8528 9.8528 - PERIODIC NONE - &END CELL - # 32 H2O (TIP5P,1bar,300K) a = 9.8528 - &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O - &END COORD + &PRINT + &ATOMIC_COORDINATES OFF + &END ATOMIC_COORDINATES + &MOLECULES OFF + &END MOLECULES + &END PRINT &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2O-ewindow RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END + THRESHOLD 0.000001 + &END TIMINGS ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -! TRACE -! TRACE_MAX 1000 + ! TRACE + ! TRACE_MAX 1000 &END GLOBAL diff --git a/tests/QS/regtest-dm-ls-scf-3/H2O-restart-read-curvy.inp b/tests/QS/regtest-dm-ls-scf-3/H2O-restart-read-curvy.inp index b70c5f440e..ccaa852856 100644 --- a/tests/QS/regtest-dm-ls-scf-3/H2O-restart-read-curvy.inp +++ b/tests/QS/regtest-dm-ls-scf-3/H2O-restart-read-curvy.inp @@ -4,6 +4,20 @@ &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 20 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN OFF + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES OFF + RESTART_READ + S_PRECONDITIONER NONE + &CURVY_STEPS + &END CURVY_STEPS + &END LS_SCF &MGRID CUTOFF 200 &END MGRID @@ -13,54 +27,37 @@ &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 20 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-7 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - PURIFICATION_METHOD TRS4 - &CURVY_STEPS - &END - RESTART_READ - &END &SCF - MAX_SCF 30 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 &PRINT &RESTART OFF - &END - &END - &END + &END RESTART + &END PRINT + &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O - O 1.251703 2.406261 7.769908 H2O - H 0.554129 2.982634 8.082024 H2O - H 1.771257 2.954779 7.182181 H2O - O 1.596302 6.920128 0.656695 H2O - H 2.112148 6.126321 0.798136 H2O - H 1.776389 7.463264 1.424030 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O + O 1.251703 2.406261 7.769908 H2O + H 0.554129 2.982634 8.082024 H2O + H 1.771257 2.954779 7.182181 H2O + O 1.596302 6.920128 0.656695 H2O + H 2.112148 6.126321 0.798136 H2O + H 1.776389 7.463264 1.424030 H2O &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -70,14 +67,18 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ECUBE RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END + THRESHOLD 0.000001 + &END TIMINGS ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW &END GLOBAL diff --git a/tests/QS/regtest-dm-ls-scf-3/H2O-restart-read.inp b/tests/QS/regtest-dm-ls-scf-3/H2O-restart-read.inp index 8887ba325f..6fa3df2f4c 100644 --- a/tests/QS/regtest-dm-ls-scf-3/H2O-restart-read.inp +++ b/tests/QS/regtest-dm-ls-scf-3/H2O-restart-read.inp @@ -4,6 +4,18 @@ &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 20 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN OFF + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES OFF + RESTART_READ + S_PRECONDITIONER NONE + &END LS_SCF &MGRID CUTOFF 200 &END MGRID @@ -13,52 +25,37 @@ &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 20 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-7 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - PURIFICATION_METHOD TRS4 - RESTART_READ - &END &SCF - MAX_SCF 30 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 &PRINT &RESTART OFF - &END - &END - &END + &END RESTART + &END PRINT + &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O - O 1.251703 2.406261 7.769908 H2O - H 0.554129 2.982634 8.082024 H2O - H 1.771257 2.954779 7.182181 H2O - O 1.596302 6.920128 0.656695 H2O - H 2.112148 6.126321 0.798136 H2O - H 1.776389 7.463264 1.424030 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O + O 1.251703 2.406261 7.769908 H2O + H 0.554129 2.982634 8.082024 H2O + H 1.771257 2.954779 7.182181 H2O + O 1.596302 6.920128 0.656695 H2O + H 2.112148 6.126321 0.798136 H2O + H 1.776389 7.463264 1.424030 H2O &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -68,14 +65,18 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ECUBE RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END + THRESHOLD 0.000001 + &END TIMINGS ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW &END GLOBAL diff --git a/tests/QS/regtest-dm-ls-scf-3/H2O-restart-write.inp b/tests/QS/regtest-dm-ls-scf-3/H2O-restart-write.inp index 543a3ee31c..033269edce 100644 --- a/tests/QS/regtest-dm-ls-scf-3/H2O-restart-write.inp +++ b/tests/QS/regtest-dm-ls-scf-3/H2O-restart-write.inp @@ -4,6 +4,18 @@ &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 20 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN OFF + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES OFF + RESTART_WRITE + S_PRECONDITIONER NONE + &END LS_SCF &MGRID CUTOFF 200 &END MGRID @@ -13,52 +25,37 @@ &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 20 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-7 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - PURIFICATION_METHOD TRS4 - RESTART_WRITE - &END &SCF - MAX_SCF 30 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 &PRINT &RESTART OFF - &END - &END - &END + &END RESTART + &END PRINT + &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O - O 1.251703 2.406261 7.769908 H2O - H 0.554129 2.982634 8.082024 H2O - H 1.771257 2.954779 7.182181 H2O - O 1.596302 6.920128 0.656695 H2O - H 2.112148 6.126321 0.798136 H2O - H 1.776389 7.463264 1.424030 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O + O 1.251703 2.406261 7.769908 H2O + H 0.554129 2.982634 8.082024 H2O + H 1.771257 2.954779 7.182181 H2O + O 1.596302 6.920128 0.656695 H2O + H 2.112148 6.126321 0.798136 H2O + H 1.776389 7.463264 1.424030 H2O &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -68,14 +65,18 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT ECUBE RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END + THRESHOLD 0.000001 + &END TIMINGS ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW &END GLOBAL diff --git a/tests/QS/regtest-dm-ls-scf-3/H2_curvy-1.inp b/tests/QS/regtest-dm-ls-scf-3/H2_curvy-1.inp index 20dc3107d7..545b84c32d 100644 --- a/tests/QS/regtest-dm-ls-scf-3/H2_curvy-1.inp +++ b/tests/QS/regtest-dm-ls-scf-3/H2_curvy-1.inp @@ -12,38 +12,38 @@ ! LSD BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-4 + EPS_SCF 1.0E-5 + MAX_SCF 4 + MU -0.1 + PERFORM_MU_SCAN OFF + REPORT_ALL_SPARSITIES ON + S_INVERSION SIGN_SQRT + S_PRECONDITIONER NONE + &CURVY_STEPS + FILTER_FACTOR 1.0 + FILTER_FACTOR_SCALE 1.0 + LINE_SEARCH 3POINT + MIN_FILTER 1.0 + MIN_HESSIAN_SHIFT 0.0 + N_BCH_HISTORY 7 + &END CURVY_STEPS + &END LS_SCF &MGRID CUTOFF 100 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID &QS EPS_DEFAULT 1.0E-7 LS_SCF &END QS - &LS_SCF - MAX_SCF 4 - EPS_FILTER 1.0E-4 - EPS_SCF 1.0E-5 - MU -0.1 - S_PRECONDITIONER NONE - S_INVERSION SIGN_SQRT - REPORT_ALL_SPARSITIES ON - PERFORM_MU_SCAN OFF - &CURVY_STEPS - LINE_SEARCH 3POINT - N_BCH_HISTORY 7 - MIN_HESSIAN_SHIFT 0.0 - FILTER_FACTOR 1.0 - FILTER_FACTOR_SCALE 1.0 - MIN_FILTER 1.0 - &END - &END &SCF EPS_SCF 1.0E-8 - &END + &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL @@ -64,23 +64,25 @@ &END KIND &TOPOLOGY MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2-big-1 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -! TRACE -! TRACE_MASTER -! TRACE_MAX 1000 + ! TRACE + ! TRACE_MASTER + ! TRACE_MAX 1000 &END GLOBAL + &MOTION &MD - ENSEMBLE NVE - TIMESTEP 0.1 - TEMPERATURE 300 - STEPS 10 - &END -&END + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300 + TIMESTEP 0.1 + &END MD +&END MOTION diff --git a/tests/QS/regtest-dm-ls-scf-3/H2_curvy-2.inp b/tests/QS/regtest-dm-ls-scf-3/H2_curvy-2.inp index 06781ddb35..2834e11e7b 100644 --- a/tests/QS/regtest-dm-ls-scf-3/H2_curvy-2.inp +++ b/tests/QS/regtest-dm-ls-scf-3/H2_curvy-2.inp @@ -9,41 +9,41 @@ &FORCE_EVAL METHOD Quickstep &DFT - LSD BASIS_SET_FILE_NAME BASIS_MOLOPT + LSD POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-4 + EPS_SCF 1.0E-5 + MAX_SCF 12 + MU -0.1 + PERFORM_MU_SCAN OFF + REPORT_ALL_SPARSITIES ON + S_INVERSION SIGN_SQRT + S_PRECONDITIONER NONE + &CURVY_STEPS + FILTER_FACTOR 10.0 + FILTER_FACTOR_SCALE 0.5 + LINE_SEARCH 3POINT_2D + MIN_FILTER 1.0 + MIN_HESSIAN_SHIFT 0.1 + N_BCH_HISTORY 7 + &END CURVY_STEPS + &END LS_SCF &MGRID CUTOFF 100 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID &QS EPS_DEFAULT 1.0E-7 LS_SCF &END QS - &LS_SCF - MAX_SCF 12 - EPS_FILTER 1.0E-4 - EPS_SCF 1.0E-5 - MU -0.1 - S_PRECONDITIONER NONE - S_INVERSION SIGN_SQRT - REPORT_ALL_SPARSITIES ON - PERFORM_MU_SCAN OFF - &CURVY_STEPS - LINE_SEARCH 3POINT_2D - N_BCH_HISTORY 7 - MIN_HESSIAN_SHIFT 0.1 - FILTER_FACTOR 10.0 - FILTER_FACTOR_SCALE 0.5 - MIN_FILTER 1.0 - &END - &END &SCF EPS_SCF 1.0E-8 - &END + &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL @@ -64,23 +64,25 @@ &END KIND &TOPOLOGY MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2-big-1 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -! TRACE -! TRACE_MASTER -! TRACE_MAX 1000 + ! TRACE + ! TRACE_MASTER + ! TRACE_MAX 1000 &END GLOBAL + &MOTION &MD - ENSEMBLE NVE - TIMESTEP 0.1 - TEMPERATURE 300 - STEPS 10 - &END -&END + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300 + TIMESTEP 0.1 + &END MD +&END MOTION diff --git a/tests/QS/regtest-dm-ls-scf-3/H2_curvy-3.inp b/tests/QS/regtest-dm-ls-scf-3/H2_curvy-3.inp index a2f7b0cb2e..a959fa000e 100644 --- a/tests/QS/regtest-dm-ls-scf-3/H2_curvy-3.inp +++ b/tests/QS/regtest-dm-ls-scf-3/H2_curvy-3.inp @@ -12,44 +12,44 @@ ! LSD BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &PRINT - &E_DENSITY_CUBE - &END - &V_HARTREE_CUBE - &END - &END + &LS_SCF + EPS_FILTER 1.0E-4 + EPS_SCF 1.0E-5 + MAX_SCF 4 + MU -0.1 + PERFORM_MU_SCAN OFF + REPORT_ALL_SPARSITIES ON + S_INVERSION SIGN_SQRT + S_PRECONDITIONER NONE + &CURVY_STEPS + FILTER_FACTOR 1.0 + FILTER_FACTOR_SCALE 1.0 + LINE_SEARCH 3POINT + MIN_FILTER 1.0 + MIN_HESSIAN_SHIFT 0.0 + N_BCH_HISTORY 7 + &END CURVY_STEPS + &END LS_SCF &MGRID CUTOFF 100 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID + &PRINT + &E_DENSITY_CUBE + &END E_DENSITY_CUBE + &V_HARTREE_CUBE + &END V_HARTREE_CUBE + &END PRINT &QS EPS_DEFAULT 1.0E-7 LS_SCF &END QS - &LS_SCF - MAX_SCF 4 - EPS_FILTER 1.0E-4 - EPS_SCF 1.0E-5 - MU -0.1 - S_PRECONDITIONER NONE - S_INVERSION SIGN_SQRT - REPORT_ALL_SPARSITIES ON - PERFORM_MU_SCAN OFF - &CURVY_STEPS - LINE_SEARCH 3POINT - N_BCH_HISTORY 7 - MIN_HESSIAN_SHIFT 0.0 - FILTER_FACTOR 1.0 - FILTER_FACTOR_SCALE 1.0 - MIN_FILTER 1.0 - &END - &END &SCF EPS_SCF 1.0E-8 - &END + &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL @@ -70,23 +70,25 @@ &END KIND &TOPOLOGY MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2-big-1 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -! TRACE -! TRACE_MASTER -! TRACE_MAX 1000 + ! TRACE + ! TRACE_MASTER + ! TRACE_MAX 1000 &END GLOBAL + &MOTION &MD - ENSEMBLE NVE - TIMESTEP 0.1 - TEMPERATURE 300 - STEPS 10 - &END -&END + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300 + TIMESTEP 0.1 + &END MD +&END MOTION diff --git a/tests/QS/regtest-dm-ls-scf-3/ch4_DIIS-TRS4.inp b/tests/QS/regtest-dm-ls-scf-3/ch4_DIIS-TRS4.inp index 3229631985..8e3201dbb6 100644 --- a/tests/QS/regtest-dm-ls-scf-3/ch4_DIIS-TRS4.inp +++ b/tests/QS/regtest-dm-ls-scf-3/ch4_DIIS-TRS4.inp @@ -1,12 +1,28 @@ &GLOBAL - PROJECT ch4-DIIS_LSCF PRINT_LEVEL LOW + PROJECT ch4-DIIS_LSCF RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_DIIS 1.0 ! threshold on convergence to start DIIS (default = 0.1) + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-6 + INI_DIIS 2 ! LS_SCF iteration cycle to start DIIS (default = 2) + LS_DIIS ! activate DIIS + MAX_DIIS 4 ! DIIS buffer size (default = 4) + MAX_SCF 40 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN OFF + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER ATOMIC + &END LS_SCF &MGRID CUTOFF 100 &END MGRID @@ -16,38 +32,23 @@ &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &LS_SCF - LS_DIIS ! activate DIIS - INI_DIIS 2 ! LS_SCF iteration cycle to start DIIS (default = 2) - MAX_DIIS 4 ! DIIS buffer size (default = 4) - EPS_DIIS 1.0 ! threshold on convergence to start DIIS (default = 0.1) - MAX_SCF 40 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-6 - MU -0.20 - PURIFICATION_METHOD TRS4 - MIXING_FRACTION 0.45 - S_PRECONDITIONER ATOMIC - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - &END - &END DFT + &END DFT &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - C -0.000367 0.000000 0.000481 - H 0.638760 -0.000080 0.888272 - H 0.207743 0.893069 -0.597225 - H 0.207729 -0.892972 -0.597375 - H -1.052031 -0.000017 0.303441 + C -0.000367 0.000000 0.000481 + H 0.638760 -0.000080 0.888272 + H 0.207743 0.893069 -0.597225 + H 0.207729 -0.892972 -0.597375 + H -1.052031 -0.000017 0.303441 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE diff --git a/tests/QS/regtest-dm-ls-scf-3/cho_DIIS-TRS4.inp b/tests/QS/regtest-dm-ls-scf-3/cho_DIIS-TRS4.inp index 23e4cd995d..65ae5944b4 100644 --- a/tests/QS/regtest-dm-ls-scf-3/cho_DIIS-TRS4.inp +++ b/tests/QS/regtest-dm-ls-scf-3/cho_DIIS-TRS4.inp @@ -1,15 +1,31 @@ &GLOBAL - PROJECT cho-DIIS_LSCF PRINT_LEVEL LOW + PROJECT cho-DIIS_LSCF RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL &DFT + BASIS_SET_FILE_NAME BASIS_SET CHARGE 0 MULTIPLICITY 2 - UKS - BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + UKS + &LS_SCF + EPS_DIIS 1.0 ! threshold on convergence to start DIIS (default = 0.1) + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-6 + INI_DIIS 2 ! LS_SCF iteration cycle to start DIIS (default = 2) + LS_DIIS ! activate DIIS + MAX_DIIS 4 ! DIIS buffer size (default = 4) + MAX_SCF 40 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN OFF + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER ATOMIC + &END LS_SCF &MGRID CUTOFF 100 &END MGRID @@ -19,36 +35,21 @@ &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &LS_SCF - LS_DIIS ! activate DIIS - INI_DIIS 2 ! LS_SCF iteration cycle to start DIIS (default = 2) - MAX_DIIS 4 ! DIIS buffer size (default = 4) - EPS_DIIS 1.0 ! threshold on convergence to start DIIS (default = 0.1) - MAX_SCF 40 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-6 - MU -0.20 - PURIFICATION_METHOD TRS4 - MIXING_FRACTION 0.45 - S_PRECONDITIONER ATOMIC - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - &END - &END DFT + &END DFT &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - C 0.00000000 0.00000000 0.00000000 - O 1.18337200 0.00000000 0.00000000 - H -0.63151821 0.94387462 0.00000000 + C 0.00000000 0.00000000 0.00000000 + O 1.18337200 0.00000000 0.00000000 + H -0.63151821 0.94387462 0.00000000 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE diff --git a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-DEFAULTS.inp b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-DEFAULTS.inp index 4b5136f264..d41c470af4 100644 --- a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-DEFAULTS.inp +++ b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-DEFAULTS.inp @@ -6,54 +6,51 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL - &PRINT - &MULLIKEN OFF - &END MULLIKEN - &END PRINT + &LS_SCF + EPS_FILTER 1.0E-6 + EPS_SCF 1.0E-6 + MATRIX_CLUSTER_TYPE MOLECULAR + MAX_SCF 1 + MIXING_FRACTION 0.45 + MU 0.15 + PERFORM_MU_SCAN OFF + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER MOLECULAR + &END LS_SCF &MGRID CUTOFF 175 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS EPS_DEFAULT 1.0E-10 LS_SCF &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 1 - EPS_FILTER 1.0E-6 - EPS_SCF 1.0E-6 - MU 0.15 - MIXING_FRACTION 0.45 - S_PRECONDITIONER MOLECULAR - MATRIX_CLUSTER_TYPE MOLECULAR - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - &END &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH @@ -65,20 +62,24 @@ &END KIND &PRINT &ATOMIC_COORDINATES OFF - &END + &END ATOMIC_COORDINATES &MOLECULES OFF - &END - &END + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + EXTENDED_FFT_LENGTHS + PRINT_LEVEL MEDIUM PROJECT H2O RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END - EXTENDED_FFT_LENGTHS -! TRACE -! TRACE_MAX 10000 + THRESHOLD 0.000001 + &END TIMINGS + ! TRACE + ! TRACE_MAX 10000 &END GLOBAL diff --git a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp index 61019f0d40..ea29bf49e6 100644 --- a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp +++ b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp @@ -6,59 +6,56 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL - &PRINT - &MULLIKEN OFF - &END MULLIKEN - &END PRINT + &LS_SCF + EPS_FILTER 1.0E-6 + EPS_SCF 1.0E-6 + MATRIX_CLUSTER_TYPE MOLECULAR + MAX_SCF 1 + MIXING_FRACTION 0.45 + MU 0.15 + PERFORM_MU_SCAN OFF + PURIFICATION_METHOD SIGN + REPORT_ALL_SPARSITIES OFF + SIGN_METHOD NEWTONSCHULZ + SIGN_SYMMETRIC + S_PRECONDITIONER MOLECULAR + S_SQRT_METHOD NEWTONSCHULZ + S_SQRT_ORDER 3 + &END LS_SCF &MGRID CUTOFF 175 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS EPS_DEFAULT 1.0E-10 LS_SCF &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 1 - EPS_FILTER 1.0E-6 - EPS_SCF 1.0E-6 - MU 0.15 - MIXING_FRACTION 0.45 - S_PRECONDITIONER MOLECULAR - MATRIX_CLUSTER_TYPE MOLECULAR - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - PURIFICATION_METHOD SIGN - SIGN_METHOD NEWTONSCHULZ - SIGN_SYMMETRIC - S_SQRT_METHOD NEWTONSCHULZ - S_SQRT_ORDER 3 - &END &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH @@ -70,20 +67,24 @@ &END KIND &PRINT &ATOMIC_COORDINATES OFF - &END + &END ATOMIC_COORDINATES &MOLECULES OFF - &END - &END + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + EXTENDED_FFT_LENGTHS + PRINT_LEVEL MEDIUM PROJECT H2O RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END - EXTENDED_FFT_LENGTHS -! TRACE -! TRACE_MAX 10000 + THRESHOLD 0.000001 + &END TIMINGS + ! TRACE + ! TRACE_MAX 10000 &END GLOBAL diff --git a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ.inp b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ.inp index f72283350d..8f5fd51219 100644 --- a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ.inp +++ b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ.inp @@ -6,58 +6,55 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL - &PRINT - &MULLIKEN OFF - &END MULLIKEN - &END PRINT + &LS_SCF + EPS_FILTER 1.0E-6 + EPS_SCF 1.0E-6 + MATRIX_CLUSTER_TYPE MOLECULAR + MAX_SCF 1 + MIXING_FRACTION 0.45 + MU 0.15 + PERFORM_MU_SCAN OFF + PURIFICATION_METHOD SIGN + REPORT_ALL_SPARSITIES OFF + SIGN_METHOD NEWTONSCHULZ + S_PRECONDITIONER MOLECULAR + S_SQRT_METHOD NEWTONSCHULZ + S_SQRT_ORDER 3 + &END LS_SCF &MGRID CUTOFF 175 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS EPS_DEFAULT 1.0E-10 LS_SCF &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 1 - EPS_FILTER 1.0E-6 - EPS_SCF 1.0E-6 - MU 0.15 - MIXING_FRACTION 0.45 - S_PRECONDITIONER MOLECULAR - MATRIX_CLUSTER_TYPE MOLECULAR - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - PURIFICATION_METHOD SIGN - SIGN_METHOD NEWTONSCHULZ - S_SQRT_METHOD NEWTONSCHULZ - S_SQRT_ORDER 3 - &END &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH @@ -69,20 +66,24 @@ &END KIND &PRINT &ATOMIC_COORDINATES OFF - &END + &END ATOMIC_COORDINATES &MOLECULES OFF - &END - &END + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + EXTENDED_FFT_LENGTHS + PRINT_LEVEL MEDIUM PROJECT H2O RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END - EXTENDED_FFT_LENGTHS -! TRACE -! TRACE_MAX 10000 + THRESHOLD 0.000001 + &END TIMINGS + ! TRACE + ! TRACE_MAX 10000 &END GLOBAL diff --git a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ3.inp b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ3.inp index b9163643cb..ce28d7484b 100644 --- a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ3.inp +++ b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ3.inp @@ -6,59 +6,56 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL - &PRINT - &MULLIKEN OFF - &END MULLIKEN - &END PRINT + &LS_SCF + EPS_FILTER 1.0E-6 + EPS_SCF 1.0E-6 + MATRIX_CLUSTER_TYPE MOLECULAR + MAX_SCF 1 + MIXING_FRACTION 0.45 + MU 0.15 + PERFORM_MU_SCAN OFF + PURIFICATION_METHOD SIGN + REPORT_ALL_SPARSITIES OFF + SIGN_METHOD NEWTONSCHULZ + SIGN_ORDER 3 + S_PRECONDITIONER MOLECULAR + S_SQRT_METHOD NEWTONSCHULZ + S_SQRT_ORDER 3 + &END LS_SCF &MGRID CUTOFF 175 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS EPS_DEFAULT 1.0E-10 LS_SCF &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 1 - EPS_FILTER 1.0E-6 - EPS_SCF 1.0E-6 - MU 0.15 - MIXING_FRACTION 0.45 - S_PRECONDITIONER MOLECULAR - MATRIX_CLUSTER_TYPE MOLECULAR - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - PURIFICATION_METHOD SIGN - SIGN_METHOD NEWTONSCHULZ - SIGN_ORDER 3 - S_SQRT_METHOD NEWTONSCHULZ - S_SQRT_ORDER 3 - &END &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH @@ -70,20 +67,24 @@ &END KIND &PRINT &ATOMIC_COORDINATES OFF - &END + &END ATOMIC_COORDINATES &MOLECULES OFF - &END - &END + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + EXTENDED_FFT_LENGTHS + PRINT_LEVEL MEDIUM PROJECT H2O RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END - EXTENDED_FFT_LENGTHS -! TRACE -! TRACE_MAX 10000 + THRESHOLD 0.000001 + &END TIMINGS + ! TRACE + ! TRACE_MAX 10000 &END GLOBAL diff --git a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ4.inp b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ4.inp index ae20c6d115..7ec331139c 100644 --- a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ4.inp +++ b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ4.inp @@ -6,59 +6,56 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL - &PRINT - &MULLIKEN OFF - &END MULLIKEN - &END PRINT + &LS_SCF + EPS_FILTER 1.0E-6 + EPS_SCF 1.0E-6 + MATRIX_CLUSTER_TYPE MOLECULAR + MAX_SCF 1 + MIXING_FRACTION 0.45 + MU 0.15 + PERFORM_MU_SCAN OFF + PURIFICATION_METHOD SIGN + REPORT_ALL_SPARSITIES OFF + SIGN_METHOD NEWTONSCHULZ + SIGN_ORDER 4 + S_PRECONDITIONER MOLECULAR + S_SQRT_METHOD NEWTONSCHULZ + S_SQRT_ORDER 3 + &END LS_SCF &MGRID CUTOFF 175 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS EPS_DEFAULT 1.0E-10 LS_SCF &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 1 - EPS_FILTER 1.0E-6 - EPS_SCF 1.0E-6 - MU 0.15 - MIXING_FRACTION 0.45 - S_PRECONDITIONER MOLECULAR - MATRIX_CLUSTER_TYPE MOLECULAR - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - PURIFICATION_METHOD SIGN - SIGN_METHOD NEWTONSCHULZ - SIGN_ORDER 4 - S_SQRT_METHOD NEWTONSCHULZ - S_SQRT_ORDER 3 - &END &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH @@ -70,20 +67,24 @@ &END KIND &PRINT &ATOMIC_COORDINATES OFF - &END + &END ATOMIC_COORDINATES &MOLECULES OFF - &END - &END + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + EXTENDED_FFT_LENGTHS + PRINT_LEVEL MEDIUM PROJECT H2O RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END - EXTENDED_FFT_LENGTHS -! TRACE -! TRACE_MAX 10000 + THRESHOLD 0.000001 + &END TIMINGS + ! TRACE + ! TRACE_MAX 10000 &END GLOBAL diff --git a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ5.inp b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ5.inp index 495a0a8711..92a57bbda9 100644 --- a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ5.inp +++ b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ5.inp @@ -6,59 +6,56 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL - &PRINT - &MULLIKEN OFF - &END MULLIKEN - &END PRINT + &LS_SCF + EPS_FILTER 1.0E-6 + EPS_SCF 1.0E-6 + MATRIX_CLUSTER_TYPE MOLECULAR + MAX_SCF 1 + MIXING_FRACTION 0.45 + MU 0.15 + PERFORM_MU_SCAN OFF + PURIFICATION_METHOD SIGN + REPORT_ALL_SPARSITIES OFF + SIGN_METHOD NEWTONSCHULZ + SIGN_ORDER 5 + S_PRECONDITIONER MOLECULAR + S_SQRT_METHOD NEWTONSCHULZ + S_SQRT_ORDER 3 + &END LS_SCF &MGRID CUTOFF 175 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS EPS_DEFAULT 1.0E-10 LS_SCF &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 1 - EPS_FILTER 1.0E-6 - EPS_SCF 1.0E-6 - MU 0.15 - MIXING_FRACTION 0.45 - S_PRECONDITIONER MOLECULAR - MATRIX_CLUSTER_TYPE MOLECULAR - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - PURIFICATION_METHOD SIGN - SIGN_METHOD NEWTONSCHULZ - SIGN_ORDER 5 - S_SQRT_METHOD NEWTONSCHULZ - S_SQRT_ORDER 3 - &END &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH @@ -70,20 +67,24 @@ &END KIND &PRINT &ATOMIC_COORDINATES OFF - &END + &END ATOMIC_COORDINATES &MOLECULES OFF - &END - &END + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + EXTENDED_FFT_LENGTHS + PRINT_LEVEL MEDIUM PROJECT H2O RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END - EXTENDED_FFT_LENGTHS -! TRACE -! TRACE_MAX 10000 + THRESHOLD 0.000001 + &END TIMINGS + ! TRACE + ! TRACE_MAX 10000 &END GLOBAL diff --git a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ6.inp b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ6.inp index eba6710ff7..5794cb32e8 100644 --- a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ6.inp +++ b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ6.inp @@ -6,59 +6,56 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL - &PRINT - &MULLIKEN OFF - &END MULLIKEN - &END PRINT + &LS_SCF + EPS_FILTER 1.0E-6 + EPS_SCF 1.0E-6 + MATRIX_CLUSTER_TYPE MOLECULAR + MAX_SCF 1 + MIXING_FRACTION 0.45 + MU 0.15 + PERFORM_MU_SCAN OFF + PURIFICATION_METHOD SIGN + REPORT_ALL_SPARSITIES OFF + SIGN_METHOD NEWTONSCHULZ + SIGN_ORDER 6 + S_PRECONDITIONER MOLECULAR + S_SQRT_METHOD NEWTONSCHULZ + S_SQRT_ORDER 3 + &END LS_SCF &MGRID CUTOFF 175 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS EPS_DEFAULT 1.0E-10 LS_SCF &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 1 - EPS_FILTER 1.0E-6 - EPS_SCF 1.0E-6 - MU 0.15 - MIXING_FRACTION 0.45 - S_PRECONDITIONER MOLECULAR - MATRIX_CLUSTER_TYPE MOLECULAR - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - PURIFICATION_METHOD SIGN - SIGN_METHOD NEWTONSCHULZ - SIGN_ORDER 6 - S_SQRT_METHOD NEWTONSCHULZ - S_SQRT_ORDER 3 - &END &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH @@ -70,20 +67,24 @@ &END KIND &PRINT &ATOMIC_COORDINATES OFF - &END + &END ATOMIC_COORDINATES &MOLECULES OFF - &END - &END + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + EXTENDED_FFT_LENGTHS + PRINT_LEVEL MEDIUM PROJECT H2O RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END - EXTENDED_FFT_LENGTHS -! TRACE -! TRACE_MAX 10000 + THRESHOLD 0.000001 + &END TIMINGS + ! TRACE + ! TRACE_MAX 10000 &END GLOBAL diff --git a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ7.inp b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ7.inp index 6a0b101f9a..c4e1d08c54 100644 --- a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ7.inp +++ b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ7.inp @@ -6,59 +6,56 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL - &PRINT - &MULLIKEN OFF - &END MULLIKEN - &END PRINT + &LS_SCF + EPS_FILTER 1.0E-6 + EPS_SCF 1.0E-6 + MATRIX_CLUSTER_TYPE MOLECULAR + MAX_SCF 1 + MIXING_FRACTION 0.45 + MU 0.15 + PERFORM_MU_SCAN OFF + PURIFICATION_METHOD SIGN + REPORT_ALL_SPARSITIES OFF + SIGN_METHOD NEWTONSCHULZ + SIGN_ORDER 7 + S_PRECONDITIONER MOLECULAR + S_SQRT_METHOD NEWTONSCHULZ + S_SQRT_ORDER 3 + &END LS_SCF &MGRID CUTOFF 175 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS EPS_DEFAULT 1.0E-10 LS_SCF &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 1 - EPS_FILTER 1.0E-6 - EPS_SCF 1.0E-6 - MU 0.15 - MIXING_FRACTION 0.45 - S_PRECONDITIONER MOLECULAR - MATRIX_CLUSTER_TYPE MOLECULAR - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - PURIFICATION_METHOD SIGN - SIGN_METHOD NEWTONSCHULZ - SIGN_ORDER 7 - S_SQRT_METHOD NEWTONSCHULZ - S_SQRT_ORDER 3 - &END &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH @@ -70,20 +67,24 @@ &END KIND &PRINT &ATOMIC_COORDINATES OFF - &END + &END ATOMIC_COORDINATES &MOLECULES OFF - &END - &END + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + EXTENDED_FFT_LENGTHS + PRINT_LEVEL MEDIUM PROJECT H2O RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END - EXTENDED_FFT_LENGTHS -! TRACE -! TRACE_MAX 10000 + THRESHOLD 0.000001 + &END TIMINGS + ! TRACE + ! TRACE_MAX 10000 &END GLOBAL diff --git a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-PROOT3.inp b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-PROOT3.inp index e7ed2ee753..310a41b6de 100644 --- a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-PROOT3.inp +++ b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-PROOT3.inp @@ -6,59 +6,56 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL - &PRINT - &MULLIKEN OFF - &END MULLIKEN - &END PRINT + &LS_SCF + EPS_FILTER 1.0E-6 + EPS_SCF 1.0E-6 + MATRIX_CLUSTER_TYPE MOLECULAR + MAX_SCF 1 + MIXING_FRACTION 0.45 + MU 0.15 + PERFORM_MU_SCAN OFF + PURIFICATION_METHOD SIGN + REPORT_ALL_SPARSITIES OFF + SIGN_METHOD PROOT + SIGN_ORDER 3 + S_PRECONDITIONER MOLECULAR + S_SQRT_METHOD PROOT + S_SQRT_ORDER 3 + &END LS_SCF &MGRID CUTOFF 175 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS EPS_DEFAULT 1.0E-10 LS_SCF &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 1 - EPS_FILTER 1.0E-6 - EPS_SCF 1.0E-6 - MU 0.15 - MIXING_FRACTION 0.45 - S_PRECONDITIONER MOLECULAR - MATRIX_CLUSTER_TYPE MOLECULAR - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - PURIFICATION_METHOD SIGN - SIGN_METHOD PROOT - SIGN_ORDER 3 - S_SQRT_METHOD PROOT - S_SQRT_ORDER 3 - &END &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH @@ -70,20 +67,24 @@ &END KIND &PRINT &ATOMIC_COORDINATES OFF - &END + &END ATOMIC_COORDINATES &MOLECULES OFF - &END - &END + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + EXTENDED_FFT_LENGTHS + PRINT_LEVEL MEDIUM PROJECT H2O RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END - EXTENDED_FFT_LENGTHS -! TRACE -! TRACE_MAX 10000 + THRESHOLD 0.000001 + &END TIMINGS + ! TRACE + ! TRACE_MAX 10000 &END GLOBAL diff --git a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-PROOT4.inp b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-PROOT4.inp index fd92e33c09..0a2f3b0958 100644 --- a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-PROOT4.inp +++ b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-PROOT4.inp @@ -6,59 +6,56 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL - &PRINT - &MULLIKEN OFF - &END MULLIKEN - &END PRINT + &LS_SCF + EPS_FILTER 1.0E-6 + EPS_SCF 1.0E-6 + MATRIX_CLUSTER_TYPE MOLECULAR + MAX_SCF 1 + MIXING_FRACTION 0.45 + MU 0.15 + PERFORM_MU_SCAN OFF + PURIFICATION_METHOD SIGN + REPORT_ALL_SPARSITIES OFF + SIGN_METHOD PROOT + SIGN_ORDER 4 + S_PRECONDITIONER MOLECULAR + S_SQRT_METHOD PROOT + S_SQRT_ORDER 4 + &END LS_SCF &MGRID CUTOFF 175 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS EPS_DEFAULT 1.0E-10 LS_SCF &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 1 - EPS_FILTER 1.0E-6 - EPS_SCF 1.0E-6 - MU 0.15 - MIXING_FRACTION 0.45 - S_PRECONDITIONER MOLECULAR - MATRIX_CLUSTER_TYPE MOLECULAR - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - PURIFICATION_METHOD SIGN - SIGN_METHOD PROOT - SIGN_ORDER 4 - S_SQRT_METHOD PROOT - S_SQRT_ORDER 4 - &END &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH @@ -70,20 +67,24 @@ &END KIND &PRINT &ATOMIC_COORDINATES OFF - &END + &END ATOMIC_COORDINATES &MOLECULES OFF - &END - &END + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + EXTENDED_FFT_LENGTHS + PRINT_LEVEL MEDIUM PROJECT H2O RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END - EXTENDED_FFT_LENGTHS -! TRACE -! TRACE_MAX 10000 + THRESHOLD 0.000001 + &END TIMINGS + ! TRACE + ! TRACE_MAX 10000 &END GLOBAL diff --git a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-PROOT5.inp b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-PROOT5.inp index 87065ca9b4..e1835b067a 100644 --- a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-PROOT5.inp +++ b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-PROOT5.inp @@ -6,59 +6,56 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL - &PRINT - &MULLIKEN OFF - &END MULLIKEN - &END PRINT + &LS_SCF + EPS_FILTER 1.0E-6 + EPS_SCF 1.0E-6 + MATRIX_CLUSTER_TYPE MOLECULAR + MAX_SCF 1 + MIXING_FRACTION 0.45 + MU 0.15 + PERFORM_MU_SCAN OFF + PURIFICATION_METHOD SIGN + REPORT_ALL_SPARSITIES OFF + SIGN_METHOD PROOT + SIGN_ORDER 5 + S_PRECONDITIONER MOLECULAR + S_SQRT_METHOD PROOT + S_SQRT_ORDER 5 + &END LS_SCF &MGRID CUTOFF 175 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS EPS_DEFAULT 1.0E-10 LS_SCF &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 1 - EPS_FILTER 1.0E-6 - EPS_SCF 1.0E-6 - MU 0.15 - MIXING_FRACTION 0.45 - S_PRECONDITIONER MOLECULAR - MATRIX_CLUSTER_TYPE MOLECULAR - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - PURIFICATION_METHOD SIGN - SIGN_METHOD PROOT - SIGN_ORDER 5 - S_SQRT_METHOD PROOT - S_SQRT_ORDER 5 - &END &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH @@ -70,20 +67,24 @@ &END KIND &PRINT &ATOMIC_COORDINATES OFF - &END + &END ATOMIC_COORDINATES &MOLECULES OFF - &END - &END + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + EXTENDED_FFT_LENGTHS + PRINT_LEVEL MEDIUM PROJECT H2O RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END - EXTENDED_FFT_LENGTHS -! TRACE -! TRACE_MAX 10000 + THRESHOLD 0.000001 + &END TIMINGS + ! TRACE + ! TRACE_MAX 10000 &END GLOBAL diff --git a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp index 161101b2a1..74202ab989 100644 --- a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp +++ b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp @@ -5,60 +5,57 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL - &PRINT - &MULLIKEN OFF - &END MULLIKEN - &END PRINT + &LS_SCF + EPS_FILTER 1.0E-6 + EPS_SCF 1.0E-6 + MATRIX_CLUSTER_TYPE MOLECULAR + MAX_SCF 1 + MIXING_FRACTION 0.45 + MU 30 + PERFORM_MU_SCAN OFF + PURIFICATION_METHOD SIGN + REPORT_ALL_SPARSITIES OFF + SIGN_METHOD SUBMATRIX + SIGN_SYMMETRIC + SUBMATRIX_SIGN_METHOD DIRECT_MUADJ_LOWMEM + S_PRECONDITIONER MOLECULAR + S_SQRT_METHOD NEWTONSCHULZ + S_SQRT_ORDER 3 + &END LS_SCF &MGRID CUTOFF 175 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS EPS_DEFAULT 1.0E-10 LS_SCF &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 1 - EPS_FILTER 1.0E-6 - EPS_SCF 1.0E-6 - MU 30 - MIXING_FRACTION 0.45 - S_PRECONDITIONER MOLECULAR - MATRIX_CLUSTER_TYPE MOLECULAR - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - PURIFICATION_METHOD SIGN - SIGN_METHOD SUBMATRIX - SIGN_SYMMETRIC - SUBMATRIX_SIGN_METHOD DIRECT_MUADJ_LOWMEM - S_SQRT_METHOD NEWTONSCHULZ - S_SQRT_ORDER 3 - &END &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH @@ -70,20 +67,24 @@ &END KIND &PRINT &ATOMIC_COORDINATES OFF - &END + &END ATOMIC_COORDINATES &MOLECULES OFF - &END - &END + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + EXTENDED_FFT_LENGTHS + PRINT_LEVEL MEDIUM PROJECT H2O RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END - EXTENDED_FFT_LENGTHS -! TRACE -! TRACE_MAX 10000 + THRESHOLD 0.000001 + &END TIMINGS + ! TRACE + ! TRACE_MAX 10000 &END GLOBAL diff --git a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp index f93000ca90..106886c586 100644 --- a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp +++ b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp @@ -5,60 +5,57 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL - &PRINT - &MULLIKEN OFF - &END MULLIKEN - &END PRINT + &LS_SCF + EPS_FILTER 1.0E-6 + EPS_SCF 1.0E-6 + MATRIX_CLUSTER_TYPE MOLECULAR + MAX_SCF 1 + MIXING_FRACTION 0.45 + MU 30 + PERFORM_MU_SCAN OFF + PURIFICATION_METHOD SIGN + REPORT_ALL_SPARSITIES OFF + SIGN_METHOD SUBMATRIX + SIGN_SYMMETRIC + SUBMATRIX_SIGN_METHOD DIRECT_MUADJ + S_PRECONDITIONER MOLECULAR + S_SQRT_METHOD NEWTONSCHULZ + S_SQRT_ORDER 3 + &END LS_SCF &MGRID CUTOFF 175 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS EPS_DEFAULT 1.0E-10 LS_SCF &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 1 - EPS_FILTER 1.0E-6 - EPS_SCF 1.0E-6 - MU 30 - MIXING_FRACTION 0.45 - S_PRECONDITIONER MOLECULAR - MATRIX_CLUSTER_TYPE MOLECULAR - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - PURIFICATION_METHOD SIGN - SIGN_METHOD SUBMATRIX - SIGN_SYMMETRIC - SUBMATRIX_SIGN_METHOD DIRECT_MUADJ - S_SQRT_METHOD NEWTONSCHULZ - S_SQRT_ORDER 3 - &END &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH @@ -70,20 +67,24 @@ &END KIND &PRINT &ATOMIC_COORDINATES OFF - &END + &END ATOMIC_COORDINATES &MOLECULES OFF - &END - &END + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + EXTENDED_FFT_LENGTHS + PRINT_LEVEL MEDIUM PROJECT H2O RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END - EXTENDED_FFT_LENGTHS -! TRACE -! TRACE_MAX 10000 + THRESHOLD 0.000001 + &END TIMINGS + ! TRACE + ! TRACE_MAX 10000 &END GLOBAL diff --git a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-DIRECT.inp b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-DIRECT.inp index 7e53513e02..e41d9b2ebb 100644 --- a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-DIRECT.inp +++ b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-DIRECT.inp @@ -6,60 +6,57 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL - &PRINT - &MULLIKEN OFF - &END MULLIKEN - &END PRINT + &LS_SCF + EPS_FILTER 1.0E-6 + EPS_SCF 1.0E-6 + MATRIX_CLUSTER_TYPE MOLECULAR + MAX_SCF 1 + MIXING_FRACTION 0.45 + MU 0.15 + PERFORM_MU_SCAN OFF + PURIFICATION_METHOD SIGN + REPORT_ALL_SPARSITIES OFF + SIGN_METHOD SUBMATRIX + SIGN_SYMMETRIC + SUBMATRIX_SIGN_METHOD DIRECT + S_PRECONDITIONER MOLECULAR + S_SQRT_METHOD NEWTONSCHULZ + S_SQRT_ORDER 3 + &END LS_SCF &MGRID CUTOFF 175 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS EPS_DEFAULT 1.0E-10 LS_SCF &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 1 - EPS_FILTER 1.0E-6 - EPS_SCF 1.0E-6 - MU 0.15 - MIXING_FRACTION 0.45 - S_PRECONDITIONER MOLECULAR - MATRIX_CLUSTER_TYPE MOLECULAR - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - PURIFICATION_METHOD SIGN - SIGN_METHOD SUBMATRIX - SIGN_SYMMETRIC - SUBMATRIX_SIGN_METHOD DIRECT - S_SQRT_METHOD NEWTONSCHULZ - S_SQRT_ORDER 3 - &END &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH @@ -71,20 +68,24 @@ &END KIND &PRINT &ATOMIC_COORDINATES OFF - &END + &END ATOMIC_COORDINATES &MOLECULES OFF - &END - &END + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + EXTENDED_FFT_LENGTHS + PRINT_LEVEL MEDIUM PROJECT H2O RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END - EXTENDED_FFT_LENGTHS -! TRACE -! TRACE_MAX 10000 + THRESHOLD 0.000001 + &END TIMINGS + ! TRACE + ! TRACE_MAX 10000 &END GLOBAL diff --git a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-NS.inp b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-NS.inp index f85c1e969b..12a19588a5 100644 --- a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-NS.inp +++ b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-NS.inp @@ -6,59 +6,56 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL - &PRINT - &MULLIKEN OFF - &END MULLIKEN - &END PRINT + &LS_SCF + EPS_FILTER 1.0E-6 + EPS_SCF 1.0E-6 + MATRIX_CLUSTER_TYPE MOLECULAR + MAX_SCF 1 + MIXING_FRACTION 0.45 + MU 0.15 + PERFORM_MU_SCAN OFF + PURIFICATION_METHOD SIGN + REPORT_ALL_SPARSITIES OFF + SIGN_METHOD SUBMATRIX + SUBMATRIX_SIGN_METHOD NEWTONSCHULZ + S_PRECONDITIONER MOLECULAR + S_SQRT_METHOD NEWTONSCHULZ + S_SQRT_ORDER 3 + &END LS_SCF &MGRID CUTOFF 175 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS EPS_DEFAULT 1.0E-10 LS_SCF &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 1 - EPS_FILTER 1.0E-6 - EPS_SCF 1.0E-6 - MU 0.15 - MIXING_FRACTION 0.45 - S_PRECONDITIONER MOLECULAR - MATRIX_CLUSTER_TYPE MOLECULAR - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - PURIFICATION_METHOD SIGN - SIGN_METHOD SUBMATRIX - SUBMATRIX_SIGN_METHOD NEWTONSCHULZ - S_SQRT_METHOD NEWTONSCHULZ - S_SQRT_ORDER 3 - &END &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH @@ -70,20 +67,24 @@ &END KIND &PRINT &ATOMIC_COORDINATES OFF - &END + &END ATOMIC_COORDINATES &MOLECULES OFF - &END - &END + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + EXTENDED_FFT_LENGTHS + PRINT_LEVEL MEDIUM PROJECT H2O RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END - EXTENDED_FFT_LENGTHS -! TRACE -! TRACE_MAX 10000 + THRESHOLD 0.000001 + &END TIMINGS + ! TRACE + ! TRACE_MAX 10000 &END GLOBAL diff --git a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-NS3.inp b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-NS3.inp index 96a28a1360..90d5270a05 100644 --- a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-NS3.inp +++ b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-NS3.inp @@ -6,60 +6,57 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL - &PRINT - &MULLIKEN OFF - &END MULLIKEN - &END PRINT + &LS_SCF + EPS_FILTER 1.0E-6 + EPS_SCF 1.0E-6 + MATRIX_CLUSTER_TYPE MOLECULAR + MAX_SCF 1 + MIXING_FRACTION 0.45 + MU 0.15 + PERFORM_MU_SCAN OFF + PURIFICATION_METHOD SIGN + REPORT_ALL_SPARSITIES OFF + SIGN_METHOD SUBMATRIX + SIGN_ORDER 3 + SUBMATRIX_SIGN_METHOD NEWTONSCHULZ + S_PRECONDITIONER MOLECULAR + S_SQRT_METHOD NEWTONSCHULZ + S_SQRT_ORDER 3 + &END LS_SCF &MGRID CUTOFF 175 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS EPS_DEFAULT 1.0E-10 LS_SCF &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 1 - EPS_FILTER 1.0E-6 - EPS_SCF 1.0E-6 - MU 0.15 - MIXING_FRACTION 0.45 - S_PRECONDITIONER MOLECULAR - MATRIX_CLUSTER_TYPE MOLECULAR - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - PURIFICATION_METHOD SIGN - SIGN_METHOD SUBMATRIX - SUBMATRIX_SIGN_METHOD NEWTONSCHULZ - SIGN_ORDER 3 - S_SQRT_METHOD NEWTONSCHULZ - S_SQRT_ORDER 3 - &END &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH @@ -71,20 +68,24 @@ &END KIND &PRINT &ATOMIC_COORDINATES OFF - &END + &END ATOMIC_COORDINATES &MOLECULES OFF - &END - &END + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + EXTENDED_FFT_LENGTHS + PRINT_LEVEL MEDIUM PROJECT H2O RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END - EXTENDED_FFT_LENGTHS -! TRACE -! TRACE_MAX 10000 + THRESHOLD 0.000001 + &END TIMINGS + ! TRACE + ! TRACE_MAX 10000 &END GLOBAL diff --git a/tests/QS/regtest-double-hybrid-1/H2O_B2PLYP.inp b/tests/QS/regtest-double-hybrid-1/H2O_B2PLYP.inp index c592642a46..842bc7824f 100644 --- a/tests/QS/regtest-double-hybrid-1/H2O_B2PLYP.inp +++ b/tests/QS/regtest-double-hybrid-1/H2O_B2PLYP.inp @@ -1,18 +1,19 @@ &GLOBAL - PROJECT H2O_allelec PRINT_LEVEL MEDIUM + PROJECT H2O_allelec RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME EMSL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 100 + CUTOFF 100 &END MGRID &POISSON PERIODIC NONE @@ -20,48 +21,48 @@ POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GAPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GAPW &END QS &SCF - SCF_GUESS ATOMIC + ADDED_MOS 15000 15000 EPS_SCF 1.0E-4 MAX_SCF 100 - ADDED_MOS 15000 15000 + SCF_GUESS ATOMIC &END SCF -! Parameters for the B2PLYP double hybrid functional (ax=0.53 ac=0.27) + ! Parameters for the B2PLYP double hybrid functional (ax=0.53 ac=0.27) &XC - &XC_FUNCTIONAL - &LYP - SCALE_C 0.73 - &END - &BECKE88 - SCALE_X 0.47 - &END - &END XC_FUNCTIONAL &HF - FRACTION 0.53 + FRACTION 0.53 &SCREENING EPS_SCHWARZ 1.0E-4 SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF &WF_CORRELATION + MEMORY 1500. + NUMBER_PROC 1 + SCALE_S 0.27 + SCALE_T 0.27 &MP2 - METHOD DIRECT_CANONICAL BIG_SEND + METHOD DIRECT_CANONICAL &END MP2 - SCALE_T 0.27 - SCALE_S 0.27 - MEMORY 1500. - NUMBER_PROC 1 - &END + &END WF_CORRELATION + &XC_FUNCTIONAL + &BECKE88 + SCALE_X 0.47 + &END BECKE88 + &LYP + SCALE_C 0.73 + &END LYP + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 6.000 6.000 6.000 + ABC [angstrom] 6.000 6.000 6.000 PERIODIC NONE &END CELL &KIND H @@ -73,11 +74,10 @@ POTENTIAL ALL &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-double-hybrid-1/H2O_B2PLYP_GPW.inp b/tests/QS/regtest-double-hybrid-1/H2O_B2PLYP_GPW.inp index 2c8c4877d9..8bd981506a 100644 --- a/tests/QS/regtest-double-hybrid-1/H2O_B2PLYP_GPW.inp +++ b/tests/QS/regtest-double-hybrid-1/H2O_B2PLYP_GPW.inp @@ -1,19 +1,20 @@ &GLOBAL - PROJECT H2O_gpw PRINT_LEVEL MEDIUM + PROJECT H2O_gpw RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 200 - REL_CUTOFF 25 + CUTOFF 200 + REL_CUTOFF 25 &END MGRID &POISSON PERIODIC NONE @@ -21,48 +22,48 @@ POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC + ADDED_MOS 15000 15000 EPS_SCF 1.0E-5 MAX_SCF 100 - ADDED_MOS 15000 15000 + SCF_GUESS ATOMIC &END SCF -! Parameters for the B2PLYP double hybrid functional (ax=0.53 ac=0.27) + ! Parameters for the B2PLYP double hybrid functional (ax=0.53 ac=0.27) &XC - &XC_FUNCTIONAL - &LYP - SCALE_C 0.73 - &END - &BECKE88 - SCALE_X 0.47 - &END - &END XC_FUNCTIONAL &HF - FRACTION 0.53 + FRACTION 0.53 &SCREENING EPS_SCHWARZ 1.0E-8 SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF &WF_CORRELATION - &MP2 - METHOD MP2_GPW - &END MP2 - &INTEGRALS - &WFC_GPW - CUTOFF 100 - REL_CUTOFF 25 - &END WFC_GPW + MEMORY 1500. + NUMBER_PROC 1 + SCALE_S 0.27 + SCALE_T 0.27 + &INTEGRALS + &WFC_GPW + CUTOFF 100 + REL_CUTOFF 25 + &END WFC_GPW &END INTEGRALS - SCALE_T 0.27 - SCALE_S 0.27 - MEMORY 1500. - NUMBER_PROC 1 - &END + &MP2 + METHOD MP2_GPW + &END MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL + &BECKE88 + SCALE_X 0.47 + &END BECKE88 + &LYP + SCALE_C 0.73 + &END LYP + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -71,18 +72,18 @@ PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - POTENTIAL GTH-HF-q6 + BASIS_SET DZVP-GTH + POTENTIAL GTH-HF-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-double-hybrid-2/H2O_B2GPPLYP.inp b/tests/QS/regtest-double-hybrid-2/H2O_B2GPPLYP.inp index 8be9cf9ab3..cf3995c3da 100644 --- a/tests/QS/regtest-double-hybrid-2/H2O_B2GPPLYP.inp +++ b/tests/QS/regtest-double-hybrid-2/H2O_B2GPPLYP.inp @@ -1,18 +1,19 @@ &GLOBAL - PROJECT H2O_allelec PRINT_LEVEL MEDIUM + PROJECT H2O_allelec RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME EMSL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 100 + CUTOFF 100 &END MGRID &POISSON PERIODIC NONE @@ -20,9 +21,9 @@ POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GAPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GAPW &END QS &SCF ADDED_MOS 15000 15000 @@ -31,38 +32,38 @@ MAX_SCF 100 SCF_GUESS ATOMIC &END SCF -! Parameters for the B2GPPLYP double hybrid functional (ax=0.65 ac=0.36) + ! Parameters for the B2GPPLYP double hybrid functional (ax=0.65 ac=0.36) &XC - &XC_FUNCTIONAL - &LYP - SCALE_C 0.64 - &END - &BECKE88 - SCALE_X 0.35 - &END - &END XC_FUNCTIONAL &HF - FRACTION 0.65 + FRACTION 0.65 &SCREENING EPS_SCHWARZ 1.0E-8 SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF &WF_CORRELATION + MEMORY 1500. + NUMBER_PROC 1 + SCALE_S 0.36 + SCALE_T 0.36 &MP2 - METHOD DIRECT_CANONICAL BIG_SEND + METHOD DIRECT_CANONICAL &END MP2 - SCALE_T 0.36 - SCALE_S 0.36 - MEMORY 1500. - NUMBER_PROC 1 - &END + &END WF_CORRELATION + &XC_FUNCTIONAL + &BECKE88 + SCALE_X 0.35 + &END BECKE88 + &LYP + SCALE_C 0.64 + &END LYP + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 6.000 6.000 6.000 + ABC [angstrom] 6.000 6.000 6.000 PERIODIC NONE &END CELL &KIND H @@ -74,11 +75,10 @@ POTENTIAL ALL &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-double-hybrid-2/H2O_DSD-BLYP.inp b/tests/QS/regtest-double-hybrid-2/H2O_DSD-BLYP.inp index 15a8133a89..44b0c29614 100644 --- a/tests/QS/regtest-double-hybrid-2/H2O_DSD-BLYP.inp +++ b/tests/QS/regtest-double-hybrid-2/H2O_DSD-BLYP.inp @@ -1,18 +1,19 @@ &GLOBAL - PROJECT H2O_allelec PRINT_LEVEL MEDIUM + PROJECT H2O_allelec RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME EMSL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 100 + CUTOFF 100 &END MGRID &POISSON PERIODIC NONE @@ -20,9 +21,9 @@ POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GAPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GAPW &END QS &SCF ADDED_MOS -1 -1 @@ -31,38 +32,38 @@ MAX_SCF 100 SCF_GUESS ATOMIC &END SCF -! Parameters for the DSD-BLYP double hybrid functional (ax=0.69 ac=0.54 cOS=0.46 cSS=0.37) + ! Parameters for the DSD-BLYP double hybrid functional (ax=0.69 ac=0.54 cOS=0.46 cSS=0.37) &XC - &XC_FUNCTIONAL - &LYP - SCALE_C 0.69 - &END - &BECKE88 - SCALE_X 0.31 - &END - &END XC_FUNCTIONAL &HF - FRACTION 0.69 + FRACTION 0.69 &SCREENING EPS_SCHWARZ 1.0E-8 SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF &WF_CORRELATION + MEMORY 1500. + NUMBER_PROC 1 + SCALE_S 0.46 + SCALE_T 0.37 &MP2 - METHOD DIRECT_CANONICAL BIG_SEND - &END - SCALE_T 0.37 - SCALE_S 0.46 - MEMORY 1500. - NUMBER_PROC 1 - &END + METHOD DIRECT_CANONICAL + &END MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL + &BECKE88 + SCALE_X 0.31 + &END BECKE88 + &LYP + SCALE_C 0.69 + &END LYP + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 6.000 6.000 6.000 + ABC [angstrom] 6.000 6.000 6.000 PERIODIC NONE &END CELL &KIND H @@ -74,11 +75,10 @@ POTENTIAL ALL &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-double-hybrid-3/CH3_B2PLYP_allelec.inp b/tests/QS/regtest-double-hybrid-3/CH3_B2PLYP_allelec.inp index ef7c7f66ca..a771163f22 100644 --- a/tests/QS/regtest-double-hybrid-3/CH3_B2PLYP_allelec.inp +++ b/tests/QS/regtest-double-hybrid-3/CH3_B2PLYP_allelec.inp @@ -1,84 +1,84 @@ &GLOBAL - PROJECT CH3_allelec_B2PLYP PRINT_LEVEL MEDIUM + PROJECT CH3_allelec_B2PLYP RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS + MULTIPLICITY 2 POTENTIAL_FILE_NAME POTENTIAL + UKS &MGRID - CUTOFF 100 - REL_CUTOFF 50 + CUTOFF 100 + REL_CUTOFF 50 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GAPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GAPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-6 MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF -! Parameters for the B2PLYP double hybrid functional (ax=0.53 ac=0.27) + ! Parameters for the B2PLYP double hybrid functional (ax=0.53 ac=0.27) &XC - &XC_FUNCTIONAL - &LYP - SCALE_C 0.73 - &END - &BECKE88 - SCALE_X 0.47 - &END - &END XC_FUNCTIONAL &HF - FRACTION 0.53 + FRACTION 0.53 &SCREENING EPS_SCHWARZ 1.0E-8 SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF &WF_CORRELATION + MEMORY 1000. + NUMBER_PROC 1 + SCALE_S 0.27 + SCALE_T 0.27 &MP2 - METHOD DIRECT_CANONICAL BIG_SEND - &END - SCALE_T 0.27 - SCALE_S 0.27 - MEMORY 1000. - NUMBER_PROC 1 - &END + METHOD DIRECT_CANONICAL + &END MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL + &BECKE88 + SCALE_X 0.47 + &END BECKE88 + &LYP + SCALE_C 0.73 + &END LYP + &END XC_FUNCTIONAL &END XC - UKS - MULTIPLICITY 2 &END DFT &SUBSYS &CELL - ABC [angstrom] 7.00 7.00 7.00 + ABC [angstrom] 7.00 7.00 7.00 PERIODIC NONE &END CELL &KIND H BASIS_SET aug-cc-pVDZ - POTENTIAL ALL + POTENTIAL ALL &END KIND &KIND C BASIS_SET aug-cc-pVDZ - POTENTIAL ALL + POTENTIAL ALL &END KIND &TOPOLOGY - COORD_FILE_NAME CH3.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME CH3.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-double-hybrid-3/H2O_B2PLYP_D3.inp b/tests/QS/regtest-double-hybrid-3/H2O_B2PLYP_D3.inp index 51baf245bc..1d0b77f4e9 100644 --- a/tests/QS/regtest-double-hybrid-3/H2O_B2PLYP_D3.inp +++ b/tests/QS/regtest-double-hybrid-3/H2O_B2PLYP_D3.inp @@ -1,18 +1,19 @@ &GLOBAL - PROJECT H2O_allelec PRINT_LEVEL MEDIUM + PROJECT H2O_allelec RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME EMSL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 100 + CUTOFF 100 &END MGRID &POISSON PERIODIC NONE @@ -20,57 +21,57 @@ POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GAPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GAPW &END QS &SCF - SCF_GUESS ATOMIC + ADDED_MOS 15000 15000 EPS_SCF 1.0E-4 MAX_SCF 100 - ADDED_MOS 15000 15000 + SCF_GUESS ATOMIC &END SCF -! Parameters for the B2PLYP-D3 double hybrid functional (ax=0.53 ac=0.27) + ! Parameters for the B2PLYP-D3 double hybrid functional (ax=0.53 ac=0.27) &XC - &XC_FUNCTIONAL - &LYP - SCALE_C 0.73 - &END - &BECKE88 - SCALE_X 0.47 - &END - &END XC_FUNCTIONAL &HF - FRACTION 0.53 + FRACTION 0.53 &SCREENING EPS_SCHWARZ 1.0E-8 SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF - &WF_CORRELATION - &MP2 - METHOD DIRECT_CANONICAL - BIG_SEND - &END - SCALE_T 0.27 - SCALE_S 0.27 - MEMORY 1500. - NUMBER_PROC 1 - &END -!Dispersion correction D3 - &vdW_POTENTIAL + !Dispersion correction D3 + &VDW_POTENTIAL DISPERSION_FUNCTIONAL PAIR_POTENTIAL &PAIR_POTENTIAL - TYPE DFTD3 - PARAMETER_FILE_NAME dftd3.dat - REFERENCE_FUNCTIONAL B2PLYP + PARAMETER_FILE_NAME dftd3.dat + REFERENCE_FUNCTIONAL B2PLYP + TYPE DFTD3 &END PAIR_POTENTIAL - &END vdW_POTENTIAL + &END VDW_POTENTIAL + &WF_CORRELATION + MEMORY 1500. + NUMBER_PROC 1 + SCALE_S 0.27 + SCALE_T 0.27 + &MP2 + BIG_SEND + METHOD DIRECT_CANONICAL + &END MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL + &BECKE88 + SCALE_X 0.47 + &END BECKE88 + &LYP + SCALE_C 0.73 + &END LYP + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 6.000 6.000 6.000 + ABC [angstrom] 6.000 6.000 6.000 PERIODIC NONE &END CELL &KIND H @@ -82,11 +83,10 @@ POTENTIAL ALL &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-double-hybrid-grad-laplace/CH_br89_mp2.inp b/tests/QS/regtest-double-hybrid-grad-laplace/CH_br89_mp2.inp index 24e462c279..c30dbe3504 100644 --- a/tests/QS/regtest-double-hybrid-grad-laplace/CH_br89_mp2.inp +++ b/tests/QS/regtest-double-hybrid-grad-laplace/CH_br89_mp2.inp @@ -1,92 +1,94 @@ -&GLOBAL - PROJECT CH_br89_mp2 +&GLOBAL PRINT_LEVEL LOW - RUN_TYPE GEO_OPT + PROJECT CH_br89_mp2 + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION &GEO_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END GEO_OPT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + BASIS_SET_FILE_NAME HFX_BASIS + MULTIPLICITY 2 + POTENTIAL_FILE_NAME POTENTIAL UKS - MULTIPLICITY 2 &MGRID - CUTOFF 100 - REL_CUTOFF 30 + CUTOFF 100 + REL_CUTOFF 30 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-10 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-5 - MAX_SCF 100 + EPS_SCF 1.0E-5 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - # Not a very useful functional, just for testing - &XC_FUNCTIONAL - &MGGA_X_BR89 - &END - &END XC_FUNCTIONAL &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE -1 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .TRUE. &CPHF - EPS_CONV 1.0E-4 - MAX_ITER 10 - &END - &END + EPS_CONV 1.0E-4 + MAX_ITER 10 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS &WFC_GPW - CUTOFF 25 - REL_CUTOFF 10 - EPS_FILTER 1.0E-6 - EPS_GRID 1.0E-6 + CUTOFF 25 + EPS_FILTER 1.0E-6 + EPS_GRID 1.0E-6 + REL_CUTOFF 10 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI_MP2 + BLOCK_SIZE -1 + &END RI_MP2 + &END WF_CORRELATION + # Not a very useful functional, just for testing + &XC_FUNCTIONAL + &MGGA_X_BR89 + &END MGGA_X_BR89 + &END XC_FUNCTIONAL &END XC &END DFT &PRINT - &FORCES - &END - &END + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL - ABC [angstrom] 3.5 3.5 3.5 + ABC [angstrom] 3.5 3.5 3.5 &END CELL + &COORD + C 0.000 0.000 0.300 + H 0.000 1.173 0.000 + H 0.929 -0.536 0.000 + H -0.929 -0.536 0.000 + &END COORD &KIND H - BASIS_SET SZV-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET SZV-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND C - BASIS_SET SZV-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q4 + BASIS_SET SZV-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q4 &END KIND - &COORD - C 0.000 0.000 0.300 - H 0.000 1.173 0.000 - H 0.929 -0.536 0.000 - H -0.929 -0.536 0.000 - &END &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-double-hybrid-grad-laplace/H2O_br89_mp2.inp b/tests/QS/regtest-double-hybrid-grad-laplace/H2O_br89_mp2.inp index b391190249..2b6351072c 100644 --- a/tests/QS/regtest-double-hybrid-grad-laplace/H2O_br89_mp2.inp +++ b/tests/QS/regtest-double-hybrid-grad-laplace/H2O_br89_mp2.inp @@ -1,88 +1,90 @@ -&GLOBAL - PROJECT H2O_br89_mp2 +&GLOBAL PRINT_LEVEL LOW - RUN_TYPE GEO_OPT + PROJECT H2O_br89_mp2 + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION &GEO_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END GEO_OPT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 200 - REL_CUTOFF 30 + CUTOFF 200 + REL_CUTOFF 30 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-10 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 100 + EPS_SCF 1.0E-6 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - # Not a very useful functional, just for testing - &XC_FUNCTIONAL - &MGGA_X_BR89 - &END - &END XC_FUNCTIONAL &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE -1 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .TRUE. &CPHF - EPS_CONV 1.0E-4 - MAX_ITER 10 - &END - &END + EPS_CONV 1.0E-4 + MAX_ITER 10 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS &WFC_GPW - CUTOFF 50 - REL_CUTOFF 20 - EPS_FILTER 1.0E-6 - EPS_GRID 1.0E-6 + CUTOFF 50 + EPS_FILTER 1.0E-6 + EPS_GRID 1.0E-6 + REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI_MP2 + BLOCK_SIZE -1 + &END RI_MP2 + &END WF_CORRELATION + # Not a very useful functional, just for testing + &XC_FUNCTIONAL + &MGGA_X_BR89 + &END MGGA_X_BR89 + &END XC_FUNCTIONAL &END XC &END DFT &PRINT - &FORCES - &END - &END + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL - ABC [angstrom] 3.5 3.5 3.5 + ABC [angstrom] 3.5 3.5 3.5 &END CELL - &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 - &END + &END COORD + &KIND H + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-double-hybrid-grad-meta/CH_tpss_mp2.inp b/tests/QS/regtest-double-hybrid-grad-meta/CH_tpss_mp2.inp index 03c1e6f265..c3eeeda034 100644 --- a/tests/QS/regtest-double-hybrid-grad-meta/CH_tpss_mp2.inp +++ b/tests/QS/regtest-double-hybrid-grad-meta/CH_tpss_mp2.inp @@ -1,92 +1,94 @@ -&GLOBAL - PROJECT CH_tpss_mp2 +&GLOBAL PRINT_LEVEL LOW - RUN_TYPE GEO_OPT + PROJECT CH_tpss_mp2 + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION &GEO_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END GEO_OPT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + BASIS_SET_FILE_NAME HFX_BASIS + MULTIPLICITY 2 + POTENTIAL_FILE_NAME POTENTIAL UKS - MULTIPLICITY 2 &MGRID - CUTOFF 100 - REL_CUTOFF 30 + CUTOFF 100 + REL_CUTOFF 30 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-10 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-5 - MAX_SCF 100 + EPS_SCF 1.0E-5 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - # Not a very useful functional, just for testing - &XC_FUNCTIONAL - &MGGA_X_TPSS - &END - &END XC_FUNCTIONAL &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE -1 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .TRUE. &CPHF - EPS_CONV 1.0E-4 - MAX_ITER 10 - &END - &END + EPS_CONV 1.0E-4 + MAX_ITER 10 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS &WFC_GPW - CUTOFF 25 - REL_CUTOFF 10 - EPS_FILTER 1.0E-6 - EPS_GRID 1.0E-6 + CUTOFF 25 + EPS_FILTER 1.0E-6 + EPS_GRID 1.0E-6 + REL_CUTOFF 10 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI_MP2 + BLOCK_SIZE -1 + &END RI_MP2 + &END WF_CORRELATION + # Not a very useful functional, just for testing + &XC_FUNCTIONAL + &MGGA_X_TPSS + &END MGGA_X_TPSS + &END XC_FUNCTIONAL &END XC &END DFT &PRINT - &FORCES - &END - &END + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL - ABC [angstrom] 3.5 3.5 3.5 + ABC [angstrom] 3.5 3.5 3.5 &END CELL + &COORD + C 0.000 0.000 0.300 + H 0.000 1.173 0.000 + H 0.929 -0.536 0.000 + H -0.929 -0.536 0.000 + &END COORD &KIND H - BASIS_SET SZV-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET SZV-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND C - BASIS_SET SZV-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q4 + BASIS_SET SZV-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q4 &END KIND - &COORD - C 0.000 0.000 0.300 - H 0.000 1.173 0.000 - H 0.929 -0.536 0.000 - H -0.929 -0.536 0.000 - &END &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-double-hybrid-grad-meta/H2O_tpss_mp2.inp b/tests/QS/regtest-double-hybrid-grad-meta/H2O_tpss_mp2.inp index 04a68586d3..1c941a695a 100644 --- a/tests/QS/regtest-double-hybrid-grad-meta/H2O_tpss_mp2.inp +++ b/tests/QS/regtest-double-hybrid-grad-meta/H2O_tpss_mp2.inp @@ -1,88 +1,90 @@ -&GLOBAL - PROJECT H2O_tpss_mp2 +&GLOBAL PRINT_LEVEL LOW - RUN_TYPE GEO_OPT + PROJECT H2O_tpss_mp2 + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION &GEO_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END GEO_OPT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 200 - REL_CUTOFF 30 + CUTOFF 200 + REL_CUTOFF 30 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-10 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 100 + EPS_SCF 1.0E-6 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - # Not a very useful functional, just for testing - &XC_FUNCTIONAL - &MGGA_X_TPSS - &END - &END XC_FUNCTIONAL &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE -1 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .TRUE. &CPHF - EPS_CONV 1.0E-4 - MAX_ITER 10 - &END - &END + EPS_CONV 1.0E-4 + MAX_ITER 10 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS &WFC_GPW - CUTOFF 50 - REL_CUTOFF 20 - EPS_FILTER 1.0E-12 - EPS_GRID 1.0E-8 + CUTOFF 50 + EPS_FILTER 1.0E-12 + EPS_GRID 1.0E-8 + REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI_MP2 + BLOCK_SIZE -1 + &END RI_MP2 + &END WF_CORRELATION + # Not a very useful functional, just for testing + &XC_FUNCTIONAL + &MGGA_X_TPSS + &END MGGA_X_TPSS + &END XC_FUNCTIONAL &END XC &END DFT &PRINT - &FORCES - &END - &END + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL - ABC [angstrom] 3.5 3.5 3.5 + ABC [angstrom] 3.5 3.5 3.5 &END CELL - &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 - &END + &END COORD + &KIND H + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-double-hybrid-grad-numer-meta/CH_tpss_mp2.inp b/tests/QS/regtest-double-hybrid-grad-numer-meta/CH_tpss_mp2.inp index 95b62b91b9..afad828c13 100644 --- a/tests/QS/regtest-double-hybrid-grad-numer-meta/CH_tpss_mp2.inp +++ b/tests/QS/regtest-double-hybrid-grad-numer-meta/CH_tpss_mp2.inp @@ -1,99 +1,101 @@ -&GLOBAL - PROJECT CH_tpss_mp2 +&GLOBAL PRINT_LEVEL LOW - RUN_TYPE GEO_OPT + PROJECT CH_tpss_mp2 + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION &GEO_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END GEO_OPT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + MULTIPLICITY 2 + POTENTIAL_FILE_NAME POTENTIAL UKS - MULTIPLICITY 2 &MGRID - CUTOFF 100 - REL_CUTOFF 30 + CUTOFF 100 + REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-10 - &END QS &POISSON - POISSON_SOLVER WAVELET PERIODIC NONE + POISSON_SOLVER WAVELET &END POISSON + &QS + EPS_DEFAULT 1.0E-10 + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-4 - MAX_SCF 100 + EPS_SCF 1.0E-4 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC 2ND_DERIV_ANALYTICAL .FALSE. # Not a very useful functional, just for testing &XC_FUNCTIONAL - &MGGA_X_TPSS - &END &MGGA_C_TPSS - &END + &END MGGA_C_TPSS + &MGGA_X_TPSS + &END MGGA_X_TPSS &END XC_FUNCTIONAL &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE -1 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .TRUE. &CPHF - EPS_CONV 1.0E-4 - MAX_ITER 10 - &END - &END + EPS_CONV 1.0E-4 + MAX_ITER 10 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS &WFC_GPW - CUTOFF 50 - REL_CUTOFF 20 - EPS_FILTER 1.0E-12 - EPS_GRID 1.0E-8 + CUTOFF 50 + EPS_FILTER 1.0E-12 + EPS_GRID 1.0E-8 + REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI_MP2 + BLOCK_SIZE -1 + &END RI_MP2 + &END WF_CORRELATION &END XC &END DFT &PRINT - &FORCES - &END - &END + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL - ABC [angstrom] 4.0 4.0 4.0 + ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE &END CELL + &COORD + C 0.000 0.000 0.300 + H 0.000 1.173 0.000 + H 0.929 -0.536 0.000 + H -0.929 -0.536 0.000 + &END COORD &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND C - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q4 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q4 &END KIND - &COORD - C 0.000 0.000 0.300 - H 0.000 1.173 0.000 - H 0.929 -0.536 0.000 - H -0.929 -0.536 0.000 - &END &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-double-hybrid-grad-numer-meta/H2O_tpss_mp2.inp b/tests/QS/regtest-double-hybrid-grad-numer-meta/H2O_tpss_mp2.inp index b7c3b4f442..b8c11247e5 100644 --- a/tests/QS/regtest-double-hybrid-grad-numer-meta/H2O_tpss_mp2.inp +++ b/tests/QS/regtest-double-hybrid-grad-numer-meta/H2O_tpss_mp2.inp @@ -1,89 +1,91 @@ -&GLOBAL - PROJECT H2O_tpss_mp2 +&GLOBAL PRINT_LEVEL LOW - RUN_TYPE GEO_OPT + PROJECT H2O_tpss_mp2 + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION &GEO_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END GEO_OPT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 200 - REL_CUTOFF 30 + CUTOFF 200 + REL_CUTOFF 30 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-10 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 100 + EPS_SCF 1.0E-6 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC 2ND_DERIV_ANALYTICAL .FALSE. # Not a very useful functional, just for testing &XC_FUNCTIONAL &MGGA_X_TPSS - &END + &END MGGA_X_TPSS &END XC_FUNCTIONAL &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE -1 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .TRUE. &CPHF - EPS_CONV 1.0E-4 - MAX_ITER 10 - &END - &END + EPS_CONV 1.0E-4 + MAX_ITER 10 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS &WFC_GPW - CUTOFF 50 - REL_CUTOFF 20 - EPS_FILTER 1.0E-12 - EPS_GRID 1.0E-8 + CUTOFF 50 + EPS_FILTER 1.0E-12 + EPS_GRID 1.0E-8 + REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI_MP2 + BLOCK_SIZE -1 + &END RI_MP2 + &END WF_CORRELATION &END XC &END DFT &PRINT - &FORCES - &END - &END + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL - ABC [angstrom] 3.5 3.5 3.5 + ABC [angstrom] 3.5 3.5 3.5 &END CELL - &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 - &END + &END COORD + &KIND H + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-double-hybrid-grad-numer/CH_pbe_mp2.inp b/tests/QS/regtest-double-hybrid-grad-numer/CH_pbe_mp2.inp index 0559573d46..56d7986d76 100644 --- a/tests/QS/regtest-double-hybrid-grad-numer/CH_pbe_mp2.inp +++ b/tests/QS/regtest-double-hybrid-grad-numer/CH_pbe_mp2.inp @@ -1,36 +1,38 @@ -&GLOBAL - PROJECT GRAD_CH_gpw +&GLOBAL PRINT_LEVEL LOW - RUN_TYPE GEO_OPT + PROJECT GRAD_CH_gpw + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION &GEO_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END GEO_OPT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + MULTIPLICITY 2 + POTENTIAL_FILE_NAME POTENTIAL UKS - MULTIPLICITY 2 &MGRID - CUTOFF 100 - REL_CUTOFF 30 + CUTOFF 100 + REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-10 - &END QS &POISSON - POISSON_SOLVER WAVELET PERIODIC NONE + POISSON_SOLVER WAVELET &END POISSON + &QS + EPS_DEFAULT 1.0E-10 + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-4 - MAX_SCF 100 + EPS_SCF 1.0E-4 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC 2ND_DERIV_ANALYTICAL .FALSE. @@ -38,58 +40,58 @@ &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE -1 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .TRUE. &CPHF - EPS_CONV 1.0E-4 - MAX_ITER 10 - &END - &END + EPS_CONV 1.0E-4 + MAX_ITER 10 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS &WFC_GPW - CUTOFF 50 - REL_CUTOFF 20 - EPS_FILTER 1.0E-12 - EPS_GRID 1.0E-8 + CUTOFF 50 + EPS_FILTER 1.0E-12 + EPS_GRID 1.0E-8 + REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI_MP2 + BLOCK_SIZE -1 + &END RI_MP2 + &END WF_CORRELATION &END XC &END DFT &PRINT - &FORCES - &END - &END + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL - ABC [angstrom] 4.0 4.0 4.0 + ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE &END CELL + &COORD + C 0.000 0.000 0.300 + H 0.000 1.173 0.000 + H 0.929 -0.536 0.000 + H -0.929 -0.536 0.000 + &END COORD &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND C - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q4 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q4 &END KIND - &COORD - C 0.000 0.000 0.300 - H 0.000 1.173 0.000 - H 0.929 -0.536 0.000 - H -0.929 -0.536 0.000 - &END &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-double-hybrid-grad-numer/H2O_pbe_mp2.inp b/tests/QS/regtest-double-hybrid-grad-numer/H2O_pbe_mp2.inp index 168ff6cb65..f59be11acc 100644 --- a/tests/QS/regtest-double-hybrid-grad-numer/H2O_pbe_mp2.inp +++ b/tests/QS/regtest-double-hybrid-grad-numer/H2O_pbe_mp2.inp @@ -1,30 +1,32 @@ -&GLOBAL - PROJECT GRAD_H2O_gpw +&GLOBAL PRINT_LEVEL LOW - RUN_TYPE GEO_OPT + PROJECT GRAD_H2O_gpw + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION &GEO_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END GEO_OPT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 150 - REL_CUTOFF 30 + CUTOFF 150 + REL_CUTOFF 30 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-12 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 100 + EPS_SCF 1.0E-6 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC 2ND_DERIV_ANALYTICAL .FALSE. @@ -33,56 +35,56 @@ &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE -1 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .TRUE. &CPHF - EPS_CONV 1.0E-4 - MAX_ITER 10 - &END - &END + EPS_CONV 1.0E-4 + MAX_ITER 10 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS &WFC_GPW - CUTOFF 50 - REL_CUTOFF 20 - EPS_FILTER 1.0E-12 - EPS_GRID 1.0E-8 + CUTOFF 50 + EPS_FILTER 1.0E-12 + EPS_GRID 1.0E-8 + REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI_MP2 + BLOCK_SIZE -1 + &END RI_MP2 + &END WF_CORRELATION &END XC &END DFT &PRINT - &FORCES - &END - &END + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL - ABC [angstrom] 5.0 5.0 5.0 + ABC [angstrom] 5.0 5.0 5.0 &END CELL - &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 - &END + &END COORD + &KIND H + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-double-hybrid-grad/CH_pbe_mp2.inp b/tests/QS/regtest-double-hybrid-grad/CH_pbe_mp2.inp index 2624be7316..4e7b5f8721 100644 --- a/tests/QS/regtest-double-hybrid-grad/CH_pbe_mp2.inp +++ b/tests/QS/regtest-double-hybrid-grad/CH_pbe_mp2.inp @@ -1,88 +1,90 @@ -&GLOBAL - PROJECT GRAD_CH_gpw +&GLOBAL PRINT_LEVEL LOW - RUN_TYPE GEO_OPT + PROJECT GRAD_CH_gpw + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION &GEO_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END GEO_OPT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + MULTIPLICITY 2 + POTENTIAL_FILE_NAME POTENTIAL UKS - MULTIPLICITY 2 &MGRID - CUTOFF 100 - REL_CUTOFF 30 + CUTOFF 100 + REL_CUTOFF 30 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-10 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-5 - MAX_SCF 100 + EPS_SCF 1.0E-5 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - # Not a very useful functional, just for testing - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION - &RI_MP2 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .TRUE. &CPHF - EPS_CONV 1.0E-4 - MAX_ITER 10 - &END - &END + EPS_CONV 1.0E-4 + MAX_ITER 10 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS &WFC_GPW - CUTOFF 25 - REL_CUTOFF 10 - EPS_FILTER 1.0E-12 - EPS_GRID 1.0E-8 + CUTOFF 25 + EPS_FILTER 1.0E-12 + EPS_GRID 1.0E-8 + REL_CUTOFF 10 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI_MP2 + &END RI_MP2 + &END WF_CORRELATION + # Not a very useful functional, just for testing + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &PRINT - &FORCES - &END - &END + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL - ABC [angstrom] 4.0 4.0 4.0 + ABC [angstrom] 4.0 4.0 4.0 &END CELL + &COORD + C 0.000 0.000 0.300 + H 0.000 1.173 0.000 + H 0.929 -0.536 0.000 + H -0.929 -0.536 0.000 + &END COORD &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND C - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q4 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q4 &END KIND - &COORD - C 0.000 0.000 0.300 - H 0.000 1.173 0.000 - H 0.929 -0.536 0.000 - H -0.929 -0.536 0.000 - &END &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-double-hybrid-grad/H2O_pbe_mp2.inp b/tests/QS/regtest-double-hybrid-grad/H2O_pbe_mp2.inp index a04ad4e7f9..c80bbdc958 100644 --- a/tests/QS/regtest-double-hybrid-grad/H2O_pbe_mp2.inp +++ b/tests/QS/regtest-double-hybrid-grad/H2O_pbe_mp2.inp @@ -1,85 +1,87 @@ -&GLOBAL - PROJECT GRAD_H2O_gpw +&GLOBAL PRINT_LEVEL LOW - RUN_TYPE GEO_OPT + PROJECT GRAD_H2O_gpw + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION &GEO_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END GEO_OPT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 150 - REL_CUTOFF 30 + CUTOFF 150 + REL_CUTOFF 30 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-12 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 100 + EPS_SCF 1.0E-6 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - # Not a very useful functional, just for testing - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION - &RI_MP2 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .TRUE. &CPHF - EPS_CONV 1.0E-4 - MAX_ITER 10 - &END - &END + EPS_CONV 1.0E-4 + MAX_ITER 10 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS &WFC_GPW - CUTOFF 50 - REL_CUTOFF 20 - EPS_FILTER 1.0E-12 - EPS_GRID 1.0E-8 + CUTOFF 50 + EPS_FILTER 1.0E-12 + EPS_GRID 1.0E-8 + REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI_MP2 + &END RI_MP2 + &END WF_CORRELATION + # Not a very useful functional, just for testing + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &PRINT - &FORCES - &END - &END + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL - ABC [angstrom] 5.0 5.0 5.0 + ABC [angstrom] 5.0 5.0 5.0 &END CELL - &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 - &END + &END COORD + &KIND H + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-double-hybrid-stress-laplace/CH3_br89_mp2_an.inp b/tests/QS/regtest-double-hybrid-stress-laplace/CH3_br89_mp2_an.inp index 55e74450b5..509204c274 100644 --- a/tests/QS/regtest-double-hybrid-stress-laplace/CH3_br89_mp2_an.inp +++ b/tests/QS/regtest-double-hybrid-stress-laplace/CH3_br89_mp2_an.inp @@ -1,88 +1,89 @@ -&GLOBAL - PROJECT CH3_br89_mp2 +&GLOBAL PRINT_LEVEL LOW + PROJECT CH3_br89_mp2 RUN_TYPE ENERGY_FORCE &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep - STRESS_TENSOR ANALYTICAL + STRESS_TENSOR ANALYTICAL + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + BASIS_SET_FILE_NAME HFX_BASIS + MULTIPLICITY 2 + POTENTIAL_FILE_NAME POTENTIAL + UKS + &MGRID + CUTOFF 50 + REL_CUTOFF 20 + &END MGRID + &QS + EPS_DEFAULT 1.0E-10 + METHOD GPW + &END QS + &SCF + EPS_SCF 1.0E-5 + MAX_SCF 100 + SCF_GUESS ATOMIC + &END SCF + &XC + &WF_CORRELATION + MEMORY 500.0 + NUMBER_PROC 1 + &CANONICAL_GRADIENTS + EPS_CANONICAL 0.1 + FREE_HFX_BUFFER .TRUE. + &END CANONICAL_GRADIENTS + &INTEGRALS + &WFC_GPW + CUTOFF 20 + REL_CUTOFF 6 + &END WFC_GPW + &END INTEGRALS + &RI_MP2 + BLOCK_SIZE -1 + &END RI_MP2 + &END WF_CORRELATION + # Not a very useful functional, just for testing + &XC_FUNCTIONAL + &MGGA_X_BR89 + &END MGGA_X_BR89 + &END XC_FUNCTIONAL + &END XC + &END DFT &PRINT &FORCES &END FORCES &STRESS_TENSOR - COMPONENTS + COMPONENTS &END STRESS_TENSOR - &END - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 50 - REL_CUTOFF 20 - &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-10 - &END QS - &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-5 - MAX_SCF 100 - &END SCF - &XC - # Not a very useful functional, just for testing - &XC_FUNCTIONAL - &MGGA_X_BR89 - &END - &END XC_FUNCTIONAL - &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE -1 - &END - &CANONICAL_GRADIENTS - EPS_CANONICAL 0.1 - FREE_HFX_BUFFER .TRUE. - &END - &INTEGRALS - &WFC_GPW - CUTOFF 20 - REL_CUTOFF 6 - &END WFC_GPW - &END INTEGRALS - MEMORY 500.0 - NUMBER_PROC 1 - &END - &END XC - UKS - MULTIPLICITY 2 - &END DFT + &END PRINT &SUBSYS &CELL ABC [angstrom] 5.0 5.0 5.0 &END CELL + &COORD + C 0.000 0.000 0.300 + H 0.000 1.173 0.000 + H 0.929 -0.536 0.000 + H -0.929 -0.536 0.000 + &END COORD &KIND H - BASIS_SET SZV-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET SZV-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND C - BASIS_SET SZV-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q4 + BASIS_SET SZV-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q4 &END KIND - &COORD - C 0.000 0.000 0.300 - H 0.000 1.173 0.000 - H 0.929 -0.536 0.000 - H -0.929 -0.536 0.000 - &END COORD &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-double-hybrid-stress-laplace/H2O_br89_mp2_an.inp b/tests/QS/regtest-double-hybrid-stress-laplace/H2O_br89_mp2_an.inp index 66352a72d4..0da5317d5f 100644 --- a/tests/QS/regtest-double-hybrid-stress-laplace/H2O_br89_mp2_an.inp +++ b/tests/QS/regtest-double-hybrid-stress-laplace/H2O_br89_mp2_an.inp @@ -1,92 +1,93 @@ -&GLOBAL - PROJECT H2O_br89_mp2 +&GLOBAL PRINT_LEVEL LOW - RUN_TYPE ENERGY_FORCE + PROJECT H2O_br89_mp2 + RUN_TYPE ENERGY_FORCE &END GLOBAL + &FORCE_EVAL - METHOD Quickstep - STRESS_TENSOR ANALYTICAL - &PRINT - &FORCES - &END FORCES - &STRESS_TENSOR - COMPONENTS - &END STRESS_TENSOR - &END + METHOD Quickstep + STRESS_TENSOR ANALYTICAL &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 200 - REL_CUTOFF 30 + CUTOFF 200 + REL_CUTOFF 30 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-10 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 100 + EPS_SCF 1.0E-6 + MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - # Not a very useful functional, just for testing - &XC_FUNCTIONAL - &MGGA_X_BR89 - &END - &END XC_FUNCTIONAL &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE -1 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .TRUE. &CPHF - EPS_CONV 1.0E-4 - MAX_ITER 30 - &END - &END + EPS_CONV 1.0E-4 + MAX_ITER 30 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS &WFC_GPW - CUTOFF 25 - REL_CUTOFF 10 - EPS_FILTER 1.0E-6 - EPS_GRID 1.0E-6 + CUTOFF 25 + EPS_FILTER 1.0E-6 + EPS_GRID 1.0E-6 + REL_CUTOFF 10 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI_MP2 + BLOCK_SIZE -1 + &END RI_MP2 + &END WF_CORRELATION + # Not a very useful functional, just for testing + &XC_FUNCTIONAL + &MGGA_X_BR89 + &END MGGA_X_BR89 + &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &STRESS_TENSOR + COMPONENTS + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL - ABC [angstrom] 3.5 3.5 3.5 + ABC [angstrom] 3.5 3.5 3.5 &END CELL - &KIND H - BASIS_SET SZV-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET SZV-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 - &END + &END COORD + &KIND H + BASIS_SET SZV-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-double-hybrid-stress-meta/CH3_tpss_mp2_an.inp b/tests/QS/regtest-double-hybrid-stress-meta/CH3_tpss_mp2_an.inp index 73dd85ab8a..be83e7eb44 100644 --- a/tests/QS/regtest-double-hybrid-stress-meta/CH3_tpss_mp2_an.inp +++ b/tests/QS/regtest-double-hybrid-stress-meta/CH3_tpss_mp2_an.inp @@ -1,90 +1,91 @@ -&GLOBAL - PROJECT CH3_tpss_mp2 +&GLOBAL PRINT_LEVEL LOW + PROJECT CH3_tpss_mp2 RUN_TYPE ENERGY_FORCE &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep - STRESS_TENSOR ANALYTICAL + STRESS_TENSOR ANALYTICAL + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + BASIS_SET_FILE_NAME HFX_BASIS + MULTIPLICITY 2 + POTENTIAL_FILE_NAME POTENTIAL + UKS + &MGRID + CUTOFF 50 + REL_CUTOFF 20 + &END MGRID + &QS + EPS_DEFAULT 1.0E-10 + METHOD GPW + &END QS + &SCF + EPS_SCF 1.0E-5 + MAX_SCF 100 + SCF_GUESS ATOMIC + &END SCF + &XC + &WF_CORRELATION + MEMORY 500.0 + NUMBER_PROC 1 + &CANONICAL_GRADIENTS + EPS_CANONICAL 0.1 + FREE_HFX_BUFFER .TRUE. + &END CANONICAL_GRADIENTS + &INTEGRALS + &WFC_GPW + CUTOFF 20 + REL_CUTOFF 6 + &END WFC_GPW + &END INTEGRALS + &RI_MP2 + BLOCK_SIZE -1 + &END RI_MP2 + &END WF_CORRELATION + # Not a very useful functional, just for testing + &XC_FUNCTIONAL + &MGGA_C_TPSS + &END MGGA_C_TPSS + &MGGA_X_TPSS + &END MGGA_X_TPSS + &END XC_FUNCTIONAL + &END XC + &END DFT &PRINT &FORCES &END FORCES &STRESS_TENSOR - COMPONENTS + COMPONENTS &END STRESS_TENSOR - &END - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 50 - REL_CUTOFF 20 - &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-10 - &END QS - &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-5 - MAX_SCF 100 - &END SCF - &XC - # Not a very useful functional, just for testing - &XC_FUNCTIONAL - &MGGA_X_TPSS - &END - &MGGA_C_TPSS - &END - &END XC_FUNCTIONAL - &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE -1 - &END - &CANONICAL_GRADIENTS - EPS_CANONICAL 0.1 - FREE_HFX_BUFFER .TRUE. - &END - &INTEGRALS - &WFC_GPW - CUTOFF 20 - REL_CUTOFF 6 - &END WFC_GPW - &END INTEGRALS - MEMORY 500.0 - NUMBER_PROC 1 - &END - &END XC - UKS - MULTIPLICITY 2 - &END DFT + &END PRINT &SUBSYS &CELL ABC [angstrom] 5.0 5.0 5.0 &END CELL + &COORD + C 0.000 0.000 0.300 + H 0.000 1.173 0.000 + H 0.929 -0.536 0.000 + H -0.929 -0.536 0.000 + &END COORD &KIND H - BASIS_SET SZV-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET SZV-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND C - BASIS_SET SZV-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q4 + BASIS_SET SZV-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q4 &END KIND - &COORD - C 0.000 0.000 0.300 - H 0.000 1.173 0.000 - H 0.929 -0.536 0.000 - H -0.929 -0.536 0.000 - &END COORD &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-double-hybrid-stress-meta/H2O_tpss_mp2_an.inp b/tests/QS/regtest-double-hybrid-stress-meta/H2O_tpss_mp2_an.inp index 033076bbcc..6935db462c 100644 --- a/tests/QS/regtest-double-hybrid-stress-meta/H2O_tpss_mp2_an.inp +++ b/tests/QS/regtest-double-hybrid-stress-meta/H2O_tpss_mp2_an.inp @@ -1,92 +1,93 @@ -&GLOBAL - PROJECT H2O_tpss_mp2 +&GLOBAL PRINT_LEVEL LOW - RUN_TYPE ENERGY_FORCE + PROJECT H2O_tpss_mp2 + RUN_TYPE ENERGY_FORCE &END GLOBAL + &FORCE_EVAL - METHOD Quickstep - STRESS_TENSOR ANALYTICAL - &PRINT - &FORCES - &END FORCES - &STRESS_TENSOR - COMPONENTS - &END STRESS_TENSOR - &END + METHOD Quickstep + STRESS_TENSOR ANALYTICAL &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 200 - REL_CUTOFF 30 + CUTOFF 200 + REL_CUTOFF 30 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-10 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 100 + EPS_SCF 1.0E-6 + MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - # Not a very useful functional, just for testing - &XC_FUNCTIONAL - &MGGA_X_TPSS - &END - &END XC_FUNCTIONAL &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE -1 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .TRUE. &CPHF - EPS_CONV 1.0E-4 - MAX_ITER 30 - &END - &END + EPS_CONV 1.0E-4 + MAX_ITER 30 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS &WFC_GPW - CUTOFF 25 - REL_CUTOFF 10 - EPS_FILTER 1.0E-6 - EPS_GRID 1.0E-6 + CUTOFF 25 + EPS_FILTER 1.0E-6 + EPS_GRID 1.0E-6 + REL_CUTOFF 10 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI_MP2 + BLOCK_SIZE -1 + &END RI_MP2 + &END WF_CORRELATION + # Not a very useful functional, just for testing + &XC_FUNCTIONAL + &MGGA_X_TPSS + &END MGGA_X_TPSS + &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &STRESS_TENSOR + COMPONENTS + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL - ABC [angstrom] 3.5 3.5 3.5 + ABC [angstrom] 3.5 3.5 3.5 &END CELL - &KIND H - BASIS_SET SZV-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET SZV-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 - &END + &END COORD + &KIND H + BASIS_SET SZV-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-double-hybrid-stress-numer-laplace/CH3_br89_mp2_numer.inp b/tests/QS/regtest-double-hybrid-stress-numer-laplace/CH3_br89_mp2_numer.inp index 400b85d220..db9877a5d1 100644 --- a/tests/QS/regtest-double-hybrid-stress-numer-laplace/CH3_br89_mp2_numer.inp +++ b/tests/QS/regtest-double-hybrid-stress-numer-laplace/CH3_br89_mp2_numer.inp @@ -1,37 +1,33 @@ -&GLOBAL - PROJECT CH3_br89_mp2_numer +&GLOBAL PRINT_LEVEL LOW + PROJECT CH3_br89_mp2_numer RUN_TYPE ENERGY_FORCE &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep - STRESS_TENSOR ANALYTICAL - &PRINT - &FORCES - &END FORCES - &STRESS_TENSOR - COMPONENTS - &END STRESS_TENSOR - &END + STRESS_TENSOR ANALYTICAL &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + BASIS_SET_FILE_NAME HFX_BASIS + MULTIPLICITY 2 + POTENTIAL_FILE_NAME POTENTIAL + UKS &MGRID - CUTOFF 50 - REL_CUTOFF 20 + CUTOFF 50 + REL_CUTOFF 20 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-10 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-5 MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC 2ND_DERIV_ANALYTICAL .FALSE. @@ -40,52 +36,57 @@ # Not a very useful functional, just for testing &XC_FUNCTIONAL &MGGA_X_BR89 - &END + &END MGGA_X_BR89 &END XC_FUNCTIONAL &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE -1 - &END + MEMORY 500.0 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.1 FREE_HFX_BUFFER .TRUE. - &END + &END CANONICAL_GRADIENTS &INTEGRALS - &WFC_GPW - CUTOFF 20 - REL_CUTOFF 6 - &END WFC_GPW + &WFC_GPW + CUTOFF 20 + REL_CUTOFF 6 + &END WFC_GPW &END INTEGRALS - MEMORY 500.0 - NUMBER_PROC 1 - &END + &RI_MP2 + BLOCK_SIZE -1 + &END RI_MP2 + &END WF_CORRELATION &END XC - UKS - MULTIPLICITY 2 &END DFT + &PRINT + &FORCES + &END FORCES + &STRESS_TENSOR + COMPONENTS + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL ABC [angstrom] 5.0 5.0 5.0 &END CELL + &COORD + C 0.000 0.000 0.300 + H 0.000 1.173 0.000 + H 0.929 -0.536 0.000 + H -0.929 -0.536 0.000 + &END COORD &KIND H - BASIS_SET SZV-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET SZV-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND C - BASIS_SET SZV-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q4 + BASIS_SET SZV-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q4 &END KIND - &COORD - C 0.000 0.000 0.300 - H 0.000 1.173 0.000 - H 0.929 -0.536 0.000 - H -0.929 -0.536 0.000 - &END COORD &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-double-hybrid-stress-numer-laplace/H2O_br89_mp2_numer.inp b/tests/QS/regtest-double-hybrid-stress-numer-laplace/H2O_br89_mp2_numer.inp index 4e589852a2..6ac7eb1284 100644 --- a/tests/QS/regtest-double-hybrid-stress-numer-laplace/H2O_br89_mp2_numer.inp +++ b/tests/QS/regtest-double-hybrid-stress-numer-laplace/H2O_br89_mp2_numer.inp @@ -1,94 +1,95 @@ -&GLOBAL - PROJECT H2O_br89_mp2_numer +&GLOBAL PRINT_LEVEL LOW - RUN_TYPE ENERGY_FORCE + PROJECT H2O_br89_mp2_numer + RUN_TYPE ENERGY_FORCE &END GLOBAL + &FORCE_EVAL - METHOD Quickstep - STRESS_TENSOR ANALYTICAL - &PRINT - &FORCES - &END FORCES - &STRESS_TENSOR - COMPONENTS - &END STRESS_TENSOR - &END + METHOD Quickstep + STRESS_TENSOR ANALYTICAL &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 200 - REL_CUTOFF 30 + CUTOFF 200 + REL_CUTOFF 30 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-10 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 100 + EPS_SCF 1.0E-6 + MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC 2ND_DERIV_ANALYTICAL .FALSE. STEP_SIZE 1.0E-2 # Not a very useful functional, just for testing - &XC_FUNCTIONAL + &XC_FUNCTIONAL &MGGA_X_BR89 - &END + &END MGGA_X_BR89 &END XC_FUNCTIONAL &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE -1 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .TRUE. &CPHF - EPS_CONV 1.0E-4 - MAX_ITER 30 - &END - &END + EPS_CONV 1.0E-4 + MAX_ITER 30 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS &WFC_GPW - CUTOFF 25 - REL_CUTOFF 10 - EPS_FILTER 1.0E-6 - EPS_GRID 1.0E-6 + CUTOFF 25 + EPS_FILTER 1.0E-6 + EPS_GRID 1.0E-6 + REL_CUTOFF 10 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI_MP2 + BLOCK_SIZE -1 + &END RI_MP2 + &END WF_CORRELATION &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &STRESS_TENSOR + COMPONENTS + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL - ABC [angstrom] 3.5 3.5 3.5 + ABC [angstrom] 3.5 3.5 3.5 &END CELL - &KIND H - BASIS_SET SZV-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET SZV-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 - &END + &END COORD + &KIND H + BASIS_SET SZV-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-double-hybrid-stress-numer-meta/CH3_tpss_mp2_numer.inp b/tests/QS/regtest-double-hybrid-stress-numer-meta/CH3_tpss_mp2_numer.inp index 255918d5b4..56042ee4b4 100644 --- a/tests/QS/regtest-double-hybrid-stress-numer-meta/CH3_tpss_mp2_numer.inp +++ b/tests/QS/regtest-double-hybrid-stress-numer-meta/CH3_tpss_mp2_numer.inp @@ -1,37 +1,33 @@ -&GLOBAL - PROJECT CH3_tpss_mp2_numer +&GLOBAL PRINT_LEVEL LOW + PROJECT CH3_tpss_mp2_numer RUN_TYPE ENERGY_FORCE &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep - STRESS_TENSOR ANALYTICAL - &PRINT - &FORCES - &END FORCES - &STRESS_TENSOR - COMPONENTS - &END STRESS_TENSOR - &END + STRESS_TENSOR ANALYTICAL &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + BASIS_SET_FILE_NAME HFX_BASIS + MULTIPLICITY 2 + POTENTIAL_FILE_NAME POTENTIAL + UKS &MGRID - CUTOFF 50 - REL_CUTOFF 20 + CUTOFF 50 + REL_CUTOFF 20 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-10 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-5 MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC 2ND_DERIV_ANALYTICAL .FALSE. @@ -40,52 +36,57 @@ # Not a very useful functional, just for testing &XC_FUNCTIONAL &MGGA_X_TPSS - &END + &END MGGA_X_TPSS &END XC_FUNCTIONAL &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE -1 - &END + MEMORY 500.0 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.1 FREE_HFX_BUFFER .TRUE. - &END + &END CANONICAL_GRADIENTS &INTEGRALS - &WFC_GPW - CUTOFF 20 - REL_CUTOFF 6 - &END WFC_GPW + &WFC_GPW + CUTOFF 20 + REL_CUTOFF 6 + &END WFC_GPW &END INTEGRALS - MEMORY 500.0 - NUMBER_PROC 1 - &END + &RI_MP2 + BLOCK_SIZE -1 + &END RI_MP2 + &END WF_CORRELATION &END XC - UKS - MULTIPLICITY 2 &END DFT + &PRINT + &FORCES + &END FORCES + &STRESS_TENSOR + COMPONENTS + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL ABC [angstrom] 5.0 5.0 5.0 &END CELL + &COORD + C 0.000 0.000 0.300 + H 0.000 1.173 0.000 + H 0.929 -0.536 0.000 + H -0.929 -0.536 0.000 + &END COORD &KIND H - BASIS_SET SZV-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET SZV-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND C - BASIS_SET SZV-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q4 + BASIS_SET SZV-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q4 &END KIND - &COORD - C 0.000 0.000 0.300 - H 0.000 1.173 0.000 - H 0.929 -0.536 0.000 - H -0.929 -0.536 0.000 - &END COORD &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-double-hybrid-stress-numer-meta/H2O_tpss_mp2_numer.inp b/tests/QS/regtest-double-hybrid-stress-numer-meta/H2O_tpss_mp2_numer.inp index 1512a267c9..107a914c1b 100644 --- a/tests/QS/regtest-double-hybrid-stress-numer-meta/H2O_tpss_mp2_numer.inp +++ b/tests/QS/regtest-double-hybrid-stress-numer-meta/H2O_tpss_mp2_numer.inp @@ -1,95 +1,96 @@ -&GLOBAL - PROJECT H2O_tpss_mp2_numer +&GLOBAL PRINT_LEVEL LOW - RUN_TYPE ENERGY_FORCE + PROJECT H2O_tpss_mp2_numer + RUN_TYPE ENERGY_FORCE &END GLOBAL + &FORCE_EVAL - METHOD Quickstep - STRESS_TENSOR ANALYTICAL - &PRINT - &FORCES - &END FORCES - &STRESS_TENSOR - COMPONENTS - &END STRESS_TENSOR - &END + METHOD Quickstep + STRESS_TENSOR ANALYTICAL &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 200 - REL_CUTOFF 30 + CUTOFF 200 + REL_CUTOFF 30 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-10 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 100 + EPS_SCF 1.0E-6 + MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC 2ND_DERIV_ANALYTICAL .FALSE. # WIll be too large but stabilizes the regtests STEP_SIZE 1.0E-2 # Not a very useful functional, just for testing - &XC_FUNCTIONAL + &XC_FUNCTIONAL &MGGA_X_TPSS - &END + &END MGGA_X_TPSS &END XC_FUNCTIONAL &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE -1 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .TRUE. &CPHF - EPS_CONV 1.0E-4 - MAX_ITER 30 - &END - &END + EPS_CONV 1.0E-4 + MAX_ITER 30 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS &WFC_GPW - CUTOFF 25 - REL_CUTOFF 10 - EPS_FILTER 1.0E-6 - EPS_GRID 1.0E-6 + CUTOFF 25 + EPS_FILTER 1.0E-6 + EPS_GRID 1.0E-6 + REL_CUTOFF 10 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI_MP2 + BLOCK_SIZE -1 + &END RI_MP2 + &END WF_CORRELATION &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &STRESS_TENSOR + COMPONENTS + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL - ABC [angstrom] 3.5 3.5 3.5 + ABC [angstrom] 3.5 3.5 3.5 &END CELL - &KIND H - BASIS_SET SZV-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET SZV-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 - &END + &END COORD + &KIND H + BASIS_SET SZV-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-double-hybrid-stress-numer/CH3_pbe_mp2_an.inp b/tests/QS/regtest-double-hybrid-stress-numer/CH3_pbe_mp2_an.inp index d957027cf9..dfd93e0112 100644 --- a/tests/QS/regtest-double-hybrid-stress-numer/CH3_pbe_mp2_an.inp +++ b/tests/QS/regtest-double-hybrid-stress-numer/CH3_pbe_mp2_an.inp @@ -1,37 +1,33 @@ -&GLOBAL - PROJECT CH3_pbe_mp2 +&GLOBAL PRINT_LEVEL LOW + PROJECT CH3_pbe_mp2 RUN_TYPE ENERGY_FORCE &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep - STRESS_TENSOR ANALYTICAL - &PRINT - &FORCES - &END FORCES - &STRESS_TENSOR - COMPONENTS - &END STRESS_TENSOR - &END + STRESS_TENSOR ANALYTICAL &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + BASIS_SET_FILE_NAME HFX_BASIS + MULTIPLICITY 2 + POTENTIAL_FILE_NAME POTENTIAL + UKS &MGRID - CUTOFF 50 - REL_CUTOFF 20 + CUTOFF 50 + REL_CUTOFF 20 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-10 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-5 MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC 2ND_DERIV_ANALYTICAL .FALSE. @@ -39,49 +35,54 @@ &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE -1 - &END + MEMORY 500.0 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.1 FREE_HFX_BUFFER .TRUE. - &END + &END CANONICAL_GRADIENTS &INTEGRALS - &WFC_GPW - CUTOFF 20 - REL_CUTOFF 6 - &END WFC_GPW + &WFC_GPW + CUTOFF 20 + REL_CUTOFF 6 + &END WFC_GPW &END INTEGRALS - MEMORY 500.0 - NUMBER_PROC 1 - &END + &RI_MP2 + BLOCK_SIZE -1 + &END RI_MP2 + &END WF_CORRELATION &END XC - UKS - MULTIPLICITY 2 &END DFT + &PRINT + &FORCES + &END FORCES + &STRESS_TENSOR + COMPONENTS + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL ABC [angstrom] 5.0 5.0 5.0 &END CELL + &COORD + C 0.000 0.000 0.300 + H 0.000 1.173 0.000 + H 0.929 -0.536 0.000 + H -0.929 -0.536 0.000 + &END COORD &KIND H - BASIS_SET SZV-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET SZV-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND C - BASIS_SET SZV-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q4 + BASIS_SET SZV-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q4 &END KIND - &COORD - C 0.000 0.000 0.300 - H 0.000 1.173 0.000 - H 0.929 -0.536 0.000 - H -0.929 -0.536 0.000 - &END COORD &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-double-hybrid-stress-numer/H2O_pbe_mp2_an.inp b/tests/QS/regtest-double-hybrid-stress-numer/H2O_pbe_mp2_an.inp index 59805b4b03..7cd87196ce 100644 --- a/tests/QS/regtest-double-hybrid-stress-numer/H2O_pbe_mp2_an.inp +++ b/tests/QS/regtest-double-hybrid-stress-numer/H2O_pbe_mp2_an.inp @@ -1,38 +1,32 @@ -&GLOBAL - PROJECT STRESS_RI-MP2 +&GLOBAL PRINT_LEVEL LOW - RUN_TYPE ENERGY_FORCE + PROJECT STRESS_RI-MP2 + RUN_TYPE ENERGY_FORCE &END GLOBAL + &FORCE_EVAL - METHOD Quickstep - STRESS_TENSOR ANALYTICAL - &PRINT - &FORCES - &END FORCES - &STRESS_TENSOR - COMPONENTS - &END STRESS_TENSOR - &END + METHOD Quickstep + STRESS_TENSOR ANALYTICAL &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 100 - REL_CUTOFF 30 + CUTOFF 100 + REL_CUTOFF 30 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-12 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 100 + EPS_SCF 1.0E-6 + MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC 2ND_DERIV_ANALYTICAL .FALSE. @@ -40,52 +34,59 @@ &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE -1 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .TRUE. &CPHF - EPS_CONV 1.0E-4 - MAX_ITER 30 - &END - &END + EPS_CONV 1.0E-4 + MAX_ITER 30 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS &WFC_GPW - CUTOFF 25 - REL_CUTOFF 10 - EPS_FILTER 1.0E-6 - EPS_GRID 1.0E-6 + CUTOFF 25 + EPS_FILTER 1.0E-6 + EPS_GRID 1.0E-6 + REL_CUTOFF 10 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI_MP2 + BLOCK_SIZE -1 + &END RI_MP2 + &END WF_CORRELATION &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &STRESS_TENSOR + COMPONENTS + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL - ABC [angstrom] 5.0000 5.0000 5.0000 + ABC [angstrom] 5.0000 5.0000 5.0000 &END CELL - &KIND H - BASIS_SET SZV-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET SZV-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 - &END + &END COORD + &KIND H + BASIS_SET SZV-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-double-hybrid-stress/CH3_pbe_mp2_an.inp b/tests/QS/regtest-double-hybrid-stress/CH3_pbe_mp2_an.inp index 17b8385dde..d976753a4f 100644 --- a/tests/QS/regtest-double-hybrid-stress/CH3_pbe_mp2_an.inp +++ b/tests/QS/regtest-double-hybrid-stress/CH3_pbe_mp2_an.inp @@ -1,86 +1,87 @@ -&GLOBAL - PROJECT CH3_pbe_mp2 +&GLOBAL PRINT_LEVEL LOW + PROJECT CH3_pbe_mp2 RUN_TYPE ENERGY_FORCE &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep - STRESS_TENSOR ANALYTICAL + STRESS_TENSOR ANALYTICAL + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + BASIS_SET_FILE_NAME HFX_BASIS + MULTIPLICITY 2 + POTENTIAL_FILE_NAME POTENTIAL + UKS + &MGRID + CUTOFF 50 + REL_CUTOFF 20 + &END MGRID + &QS + EPS_DEFAULT 1.0E-10 + METHOD GPW + &END QS + &SCF + EPS_SCF 1.0E-5 + MAX_SCF 100 + SCF_GUESS ATOMIC + &END SCF + &XC + &WF_CORRELATION + MEMORY 500.0 + NUMBER_PROC 1 + &CANONICAL_GRADIENTS + EPS_CANONICAL 0.1 + FREE_HFX_BUFFER .TRUE. + &END CANONICAL_GRADIENTS + &INTEGRALS + &WFC_GPW + CUTOFF 20 + REL_CUTOFF 6 + &END WFC_GPW + &END INTEGRALS + &RI_MP2 + BLOCK_SIZE -1 + &END RI_MP2 + &END WF_CORRELATION + # Not a very useful functional, just for testing + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END DFT &PRINT &FORCES &END FORCES &STRESS_TENSOR - COMPONENTS + COMPONENTS &END STRESS_TENSOR - &END - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 50 - REL_CUTOFF 20 - &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-10 - &END QS - &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-5 - MAX_SCF 100 - &END SCF - &XC - # Not a very useful functional, just for testing - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE -1 - &END - &CANONICAL_GRADIENTS - EPS_CANONICAL 0.1 - FREE_HFX_BUFFER .TRUE. - &END - &INTEGRALS - &WFC_GPW - CUTOFF 20 - REL_CUTOFF 6 - &END WFC_GPW - &END INTEGRALS - MEMORY 500.0 - NUMBER_PROC 1 - &END - &END XC - UKS - MULTIPLICITY 2 - &END DFT + &END PRINT &SUBSYS &CELL ABC [angstrom] 5.0 5.0 5.0 &END CELL + &COORD + C 0.000 0.000 0.300 + H 0.000 1.173 0.000 + H 0.929 -0.536 0.000 + H -0.929 -0.536 0.000 + &END COORD &KIND H - BASIS_SET SZV-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET SZV-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND C - BASIS_SET SZV-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q4 + BASIS_SET SZV-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q4 &END KIND - &COORD - C 0.000 0.000 0.300 - H 0.000 1.173 0.000 - H 0.929 -0.536 0.000 - H -0.929 -0.536 0.000 - &END COORD &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-double-hybrid-stress/H2O_pbe_mp2_an.inp b/tests/QS/regtest-double-hybrid-stress/H2O_pbe_mp2_an.inp index a500647e38..4c44b877f2 100644 --- a/tests/QS/regtest-double-hybrid-stress/H2O_pbe_mp2_an.inp +++ b/tests/QS/regtest-double-hybrid-stress/H2O_pbe_mp2_an.inp @@ -1,90 +1,91 @@ -&GLOBAL - PROJECT STRESS_RI-MP2 +&GLOBAL PRINT_LEVEL LOW - RUN_TYPE ENERGY_FORCE + PROJECT STRESS_RI-MP2 + RUN_TYPE ENERGY_FORCE &END GLOBAL + &FORCE_EVAL - METHOD Quickstep - STRESS_TENSOR ANALYTICAL - &PRINT - &FORCES - &END FORCES - &STRESS_TENSOR - COMPONENTS - &END STRESS_TENSOR - &END + METHOD Quickstep + STRESS_TENSOR ANALYTICAL &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 100 - REL_CUTOFF 30 + CUTOFF 100 + REL_CUTOFF 30 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-12 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 100 + EPS_SCF 1.0E-6 + MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - # Not a very useful functional, just for testing - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE -1 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .TRUE. &CPHF - EPS_CONV 1.0E-4 - MAX_ITER 30 - &END - &END + EPS_CONV 1.0E-4 + MAX_ITER 30 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS &WFC_GPW - CUTOFF 25 - REL_CUTOFF 10 - EPS_FILTER 1.0E-6 - EPS_GRID 1.0E-6 + CUTOFF 25 + EPS_FILTER 1.0E-6 + EPS_GRID 1.0E-6 + REL_CUTOFF 10 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI_MP2 + BLOCK_SIZE -1 + &END RI_MP2 + &END WF_CORRELATION + # Not a very useful functional, just for testing + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &STRESS_TENSOR + COMPONENTS + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL - ABC [angstrom] 5.0000 5.0000 5.0000 + ABC [angstrom] 5.0000 5.0000 5.0000 &END CELL - &KIND H - BASIS_SET SZV-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET SZV-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 - &END + &END COORD + &KIND H + BASIS_SET SZV-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ec-force/N2_t01.inp b/tests/QS/regtest-ec-force/N2_t01.inp index bb4f2cfaeb..ea51570d2b 100644 --- a/tests/QS/regtest-ec-force/N2_t01.inp +++ b/tests/QS/regtest-ec-force/N2_t01.inp @@ -1,37 +1,49 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - &PRINT - &DERIVATIVES - &END - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 300 - &END MGRID - &QS - EPS_DEFAULT 1.E-12 - &END QS &ENERGY_CORRECTION ENERGY_FUNCTIONAL HARRIS HARRIS_BASIS ORBITAL &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER &XC &XC_FUNCTIONAL PADE - &END + &END XC_FUNCTIONAL &END XC &END ENERGY_CORRECTION + &MGRID + CUTOFF 300 + &END MGRID + &PRINT + &DERIVATIVES + &END DERIVATIVES + &END PRINT + &QS + EPS_DEFAULT 1.E-12 + &END QS &SCF EPS_SCF 1.0E-7 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL PADE - &END + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -39,8 +51,8 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZV-GTH-BLYP @@ -48,13 +60,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END diff --git a/tests/QS/regtest-ec-force/N2_t02.inp b/tests/QS/regtest-ec-force/N2_t02.inp index 193ad42cb5..b0d8fbb8ee 100644 --- a/tests/QS/regtest-ec-force/N2_t02.inp +++ b/tests/QS/regtest-ec-force/N2_t02.inp @@ -1,37 +1,49 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - &PRINT - &DERIVATIVES - &END - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 300 - &END MGRID - &QS - EPS_DEFAULT 1.E-12 - &END QS &ENERGY_CORRECTION ENERGY_FUNCTIONAL HARRIS HARRIS_BASIS ORBITAL &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER &XC &XC_FUNCTIONAL PBE - &END + &END XC_FUNCTIONAL &END XC &END ENERGY_CORRECTION + &MGRID + CUTOFF 300 + &END MGRID + &PRINT + &DERIVATIVES + &END DERIVATIVES + &END PRINT + &QS + EPS_DEFAULT 1.E-12 + &END QS &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL PADE - &END + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -39,8 +51,8 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZV-GTH-BLYP @@ -48,13 +60,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END diff --git a/tests/QS/regtest-ec-force/N2_t03.inp b/tests/QS/regtest-ec-force/N2_t03.inp index e20d34ec95..a9596c59c4 100644 --- a/tests/QS/regtest-ec-force/N2_t03.inp +++ b/tests/QS/regtest-ec-force/N2_t03.inp @@ -1,37 +1,49 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - &PRINT - &DERIVATIVES - &END - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL HARRIS + HARRIS_BASIS ORBITAL + &RESPONSE_SOLVER + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 200 &END MGRID + &PRINT + &DERIVATIVES + &END DERIVATIVES + &END PRINT &QS EPS_DEFAULT 1.E-12 &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL HARRIS - HARRIS_BASIS ORBITAL - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END - &XC - &XC_FUNCTIONAL PADE - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL PBE - &END + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -39,8 +51,8 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZV-GTH-BLYP @@ -48,13 +60,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END diff --git a/tests/QS/regtest-ec-force/N2_t04.inp b/tests/QS/regtest-ec-force/N2_t04.inp index 3e00377993..4f5a38ac12 100644 --- a/tests/QS/regtest-ec-force/N2_t04.inp +++ b/tests/QS/regtest-ec-force/N2_t04.inp @@ -1,38 +1,50 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - &PRINT - &DERIVATIVES - &END - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL HARRIS + HARRIS_BASIS ORBITAL + &RESPONSE_SOLVER + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 200 REL_CUTOFF 40 &END MGRID + &PRINT + &DERIVATIVES + &END DERIVATIVES + &END PRINT &QS EPS_DEFAULT 1.E-10 &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL HARRIS - HARRIS_BASIS ORBITAL - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END - &XC - &XC_FUNCTIONAL PBE - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL PBE - &END + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -40,8 +52,8 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZV-GTH-BLYP @@ -49,13 +61,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END diff --git a/tests/QS/regtest-ec-force/N2_t05.inp b/tests/QS/regtest-ec-force/N2_t05.inp index 7d4cf14b18..4e7d684ec6 100644 --- a/tests/QS/regtest-ec-force/N2_t05.inp +++ b/tests/QS/regtest-ec-force/N2_t05.inp @@ -1,43 +1,55 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - &PRINT - &DERIVATIVES - &END - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL HARRIS + HARRIS_BASIS ORBITAL + &RESPONSE_SOLVER + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 200 REL_CUTOFF 40 &END MGRID + &PRINT + &DERIVATIVES + &END DERIVATIVES + &END PRINT &QS EPS_DEFAULT 1.E-10 &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL HARRIS - HARRIS_BASIS ORBITAL - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END - &XC - &XC_FUNCTIONAL PBE - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL NONE - &END - &HF - &SCREENING - EPS_SCHWARZ 1.0E-14 - &END - &END + &HF + &SCREENING + EPS_SCHWARZ 1.0E-14 + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -45,8 +57,8 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZV-GTH-BLYP @@ -54,13 +66,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END diff --git a/tests/QS/regtest-ec-force/N2_t06.inp b/tests/QS/regtest-ec-force/N2_t06.inp index a860c7b42e..c5144ae094 100644 --- a/tests/QS/regtest-ec-force/N2_t06.inp +++ b/tests/QS/regtest-ec-force/N2_t06.inp @@ -1,38 +1,50 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - &PRINT - &DERIVATIVES - &END - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL HARRIS + HARRIS_BASIS ORBITAL + &RESPONSE_SOLVER + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 200 - REL_CUTOFF 40 + REL_CUTOFF 40 &END MGRID + &PRINT + &DERIVATIVES + &END DERIVATIVES + &END PRINT &QS EPS_DEFAULT 1.E-10 &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL HARRIS - HARRIS_BASIS ORBITAL - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END - &XC - &XC_FUNCTIONAL PADE - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL PBE0 - &END + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -40,8 +52,8 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZV-GTH-BLYP @@ -49,13 +61,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END diff --git a/tests/QS/regtest-ec-force/N2_t07.inp b/tests/QS/regtest-ec-force/N2_t07.inp index bdd49b89f0..ad68fcfca8 100644 --- a/tests/QS/regtest-ec-force/N2_t07.inp +++ b/tests/QS/regtest-ec-force/N2_t07.inp @@ -1,42 +1,54 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT -# &PRINT -# &DERIVATIVES -# &END -# &END + # &PRINT + # &DERIVATIVES + # &END + # &END BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL HARRIS + HARRIS_BASIS HARRIS + &RESPONSE_SOLVER + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 400 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS EPS_DEFAULT 1.E-14 &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL HARRIS - HARRIS_BASIS HARRIS - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END - &XC - &XC_FUNCTIONAL PADE - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL PADE - &END + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT &SUBSYS &CELL @@ -44,8 +56,8 @@ PERIODIC NONE &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB SZV-GTH @@ -54,14 +66,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END - diff --git a/tests/QS/regtest-ec-force/N2_t08.inp b/tests/QS/regtest-ec-force/N2_t08.inp index 1d60fc99af..4c59308085 100644 --- a/tests/QS/regtest-ec-force/N2_t08.inp +++ b/tests/QS/regtest-ec-force/N2_t08.inp @@ -1,38 +1,50 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 200 - &END MGRID - &QS - EPS_DEFAULT 1.E-10 - &END QS &ENERGY_CORRECTION ENERGY_FUNCTIONAL HARRIS HARRIS_BASIS HARRIS &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER &XC &XC_FUNCTIONAL PBE - &END + &END XC_FUNCTIONAL &END XC &END ENERGY_CORRECTION + &MGRID + CUTOFF 200 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + EPS_DEFAULT 1.E-10 + &END QS &SCF EPS_SCF 1.0E-7 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL PBE - &END + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT &SUBSYS &CELL @@ -40,8 +52,8 @@ PERIODIC NONE &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB SZV-GTH @@ -50,13 +62,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END diff --git a/tests/QS/regtest-ec-force/N2_t08b.inp b/tests/QS/regtest-ec-force/N2_t08b.inp index b4a9a82179..d3587cd35b 100644 --- a/tests/QS/regtest-ec-force/N2_t08b.inp +++ b/tests/QS/regtest-ec-force/N2_t08b.inp @@ -1,34 +1,46 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 200 - &END MGRID - &QS - EPS_DEFAULT 1.E-10 - &END QS &ENERGY_CORRECTION ENERGY_FUNCTIONAL HARRIS HARRIS_BASIS HARRIS &XC &XC_FUNCTIONAL PBE - &END + &END XC_FUNCTIONAL &END XC &END ENERGY_CORRECTION + &MGRID + CUTOFF 200 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + EPS_DEFAULT 1.E-10 + &END QS &SCF EPS_SCF 1.0E-7 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL PBE - &END + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT &SUBSYS &CELL @@ -36,8 +48,8 @@ PERIODIC NONE &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB SZV-GTH @@ -46,13 +58,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END diff --git a/tests/QS/regtest-ec-force/N2_t09.inp b/tests/QS/regtest-ec-force/N2_t09.inp index 9fee1dadd4..8d56ac6024 100644 --- a/tests/QS/regtest-ec-force/N2_t09.inp +++ b/tests/QS/regtest-ec-force/N2_t09.inp @@ -1,38 +1,50 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL HARRIS + HARRIS_BASIS HARRIS + &RESPONSE_SOLVER + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 200 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS EPS_DEFAULT 1.E-10 &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL HARRIS - HARRIS_BASIS HARRIS - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END - &XC - &XC_FUNCTIONAL PBE - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-7 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL PBE0 - &END + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT &SUBSYS &CELL @@ -40,8 +52,8 @@ PERIODIC NONE &END CELL &COORD - N 0.400000 0.000000 0.511111 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.511111 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB SZV-GTH @@ -50,13 +62,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END diff --git a/tests/QS/regtest-ec-force/N2_t10.inp b/tests/QS/regtest-ec-force/N2_t10.inp index 74ce2c2973..b2f2f49042 100644 --- a/tests/QS/regtest-ec-force/N2_t10.inp +++ b/tests/QS/regtest-ec-force/N2_t10.inp @@ -1,47 +1,59 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT -# &PRINT -# &DERIVATIVES -# &END -# &END + # &PRINT + # &DERIVATIVES + # &END + # &END BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL HARRIS + HARRIS_BASIS HARRIS + &RESPONSE_SOLVER + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 400 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS EPS_DEFAULT 1.E-14 &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL HARRIS - HARRIS_BASIS HARRIS - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END - &XC - &XC_FUNCTIONAL PBE - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL NONE - &END - &HF - &SCREENING - EPS_SCHWARZ 1.0E-14 - &END - &END + &HF + &SCREENING + EPS_SCHWARZ 1.0E-14 + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT &SUBSYS &CELL @@ -49,8 +61,8 @@ PERIODIC NONE &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB SZV-GTH @@ -59,14 +71,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END - diff --git a/tests/QS/regtest-ec-force/N2_t11.inp b/tests/QS/regtest-ec-force/N2_t11.inp index efebd54b60..874d87d6e3 100644 --- a/tests/QS/regtest-ec-force/N2_t11.inp +++ b/tests/QS/regtest-ec-force/N2_t11.inp @@ -1,49 +1,61 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT -# &PRINT -# &DERIVATIVES -# &END -# &END + # &PRINT + # &DERIVATIVES + # &END + # &END BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME GTH_POTENTIALS &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC NONE EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL HARRIS + HARRIS_BASIS ORBITAL + &RESPONSE_SOLVER + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 300 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS EPS_DEFAULT 1.E-12 &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL HARRIS - HARRIS_BASIS ORBITAL - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END - &XC - &XC_FUNCTIONAL PBE - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-7 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL PBE0 - &END + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT &SUBSYS &CELL @@ -51,8 +63,8 @@ PERIODIC NONE &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -61,14 +73,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END - diff --git a/tests/QS/regtest-ec-force/N2_t12.inp b/tests/QS/regtest-ec-force/N2_t12.inp index adf7776477..944de32749 100644 --- a/tests/QS/regtest-ec-force/N2_t12.inp +++ b/tests/QS/regtest-ec-force/N2_t12.inp @@ -1,49 +1,61 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT -# &PRINT -# &DERIVATIVES -# &END -# &END + # &PRINT + # &DERIVATIVES + # &END + # &END BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME GTH_POTENTIALS &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC NONE EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END - &MGRID - CUTOFF 300 - &END MGRID - &QS - EPS_DEFAULT 1.E-12 - &END QS + &END AUXILIARY_DENSITY_MATRIX_METHOD &ENERGY_CORRECTION ENERGY_FUNCTIONAL HARRIS HARRIS_BASIS HARRIS &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER &XC &XC_FUNCTIONAL PBE - &END + &END XC_FUNCTIONAL &END XC &END ENERGY_CORRECTION + &MGRID + CUTOFF 300 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + EPS_DEFAULT 1.E-12 + &END QS &SCF EPS_SCF 1.0E-7 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL PBE0 - &END + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT &SUBSYS &CELL @@ -51,8 +63,8 @@ PERIODIC NONE &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -62,14 +74,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END - diff --git a/tests/QS/regtest-ec-force/N2_t13.inp b/tests/QS/regtest-ec-force/N2_t13.inp index 67d9b0c6d2..85f0b04fee 100644 --- a/tests/QS/regtest-ec-force/N2_t13.inp +++ b/tests/QS/regtest-ec-force/N2_t13.inp @@ -1,45 +1,57 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME GTH_POTENTIALS &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC DEFAULT EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END - &MGRID - CUTOFF 200 - &END MGRID - &QS - EPS_DEFAULT 1.E-10 - &END QS + &END AUXILIARY_DENSITY_MATRIX_METHOD &ENERGY_CORRECTION ENERGY_FUNCTIONAL HARRIS HARRIS_BASIS ORBITAL &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER &XC &XC_FUNCTIONAL PBE - &END + &END XC_FUNCTIONAL &END XC &END ENERGY_CORRECTION + &MGRID + CUTOFF 200 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + EPS_DEFAULT 1.E-10 + &END QS &SCF EPS_SCF 1.0E-7 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL PBE0 - &END + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT &SUBSYS &CELL @@ -47,8 +59,8 @@ PERIODIC NONE &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -57,13 +69,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END diff --git a/tests/QS/regtest-ec-force/N2_t14.inp b/tests/QS/regtest-ec-force/N2_t14.inp index da73aa3348..c990655146 100644 --- a/tests/QS/regtest-ec-force/N2_t14.inp +++ b/tests/QS/regtest-ec-force/N2_t14.inp @@ -1,45 +1,57 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME GTH_POTENTIALS &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC DEFAULT EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END - &MGRID - CUTOFF 200 - &END MGRID - &QS - EPS_DEFAULT 1.E-10 - &END QS + &END AUXILIARY_DENSITY_MATRIX_METHOD &ENERGY_CORRECTION ENERGY_FUNCTIONAL HARRIS HARRIS_BASIS HARRIS &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER &XC &XC_FUNCTIONAL PBE - &END + &END XC_FUNCTIONAL &END XC &END ENERGY_CORRECTION + &MGRID + CUTOFF 200 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + EPS_DEFAULT 1.E-10 + &END QS &SCF EPS_SCF 1.0E-7 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL PBE0 - &END + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT &SUBSYS &CELL @@ -47,8 +59,8 @@ PERIODIC NONE &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -58,14 +70,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END - diff --git a/tests/QS/regtest-ec-force/N2_t15.inp b/tests/QS/regtest-ec-force/N2_t15.inp index bddc8535d9..d07d0b2375 100644 --- a/tests/QS/regtest-ec-force/N2_t15.inp +++ b/tests/QS/regtest-ec-force/N2_t15.inp @@ -1,38 +1,50 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - &PRINT - &DERIVATIVES - &END - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 200 - &END MGRID - &QS - EPS_DEFAULT 1.E-10 - &END QS &ENERGY_CORRECTION ENERGY_FUNCTIONAL HARRIS HARRIS_BASIS ORBITAL &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER &XC &XC_FUNCTIONAL PBE - &END + &END XC_FUNCTIONAL &END XC &END ENERGY_CORRECTION + &MGRID + CUTOFF 200 + &END MGRID + &PRINT + &DERIVATIVES + &END DERIVATIVES + &END PRINT + &QS + EPS_DEFAULT 1.E-10 + &END QS &SCF - EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC ADDED_MOS 5 - &END + EPS_SCF 1.0E-6 + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL PADE - &END + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -40,8 +52,8 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZV-GTH-BLYP @@ -49,13 +61,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-ec-force/N2_t16.inp b/tests/QS/regtest-ec-force/N2_t16.inp index 2563596fdd..3b3a88cfda 100644 --- a/tests/QS/regtest-ec-force/N2_t16.inp +++ b/tests/QS/regtest-ec-force/N2_t16.inp @@ -1,38 +1,50 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - &PRINT - &DERIVATIVES - &END - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 200 - &END MGRID - &QS - EPS_DEFAULT 1.E-10 - &END QS &ENERGY_CORRECTION ENERGY_FUNCTIONAL HARRIS HARRIS_BASIS ORBITAL &RESPONSE_SOLVER METHOD AO_ORTHO PRECONDITIONER MULTI_LEVEL - &END + &END RESPONSE_SOLVER &XC &XC_FUNCTIONAL PBE - &END + &END XC_FUNCTIONAL &END XC &END ENERGY_CORRECTION + &MGRID + CUTOFF 200 + &END MGRID + &PRINT + &DERIVATIVES + &END DERIVATIVES + &END PRINT + &QS + EPS_DEFAULT 1.E-10 + &END QS &SCF - EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC ADDED_MOS 5 - &END + EPS_SCF 1.0E-6 + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL PADE - &END + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -40,8 +52,8 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZV-GTH-BLYP @@ -49,13 +61,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-ec-meta/N2_br89_pade.inp b/tests/QS/regtest-ec-meta/N2_br89_pade.inp index d192b508b9..a8f93edcce 100644 --- a/tests/QS/regtest-ec-meta/N2_br89_pade.inp +++ b/tests/QS/regtest-ec-meta/N2_br89_pade.inp @@ -1,40 +1,52 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2_br89_pade + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 200 - &END MGRID - &QS - EPS_DEFAULT 1.E-10 - &END QS &ENERGY_CORRECTION ENERGY_FUNCTIONAL HARRIS HARRIS_BASIS ORBITAL &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER &XC &XC_FUNCTIONAL PADE - &END + &END XC_FUNCTIONAL &END XC &END ENERGY_CORRECTION + &MGRID + CUTOFF 200 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + EPS_DEFAULT 1.E-10 + &END QS &SCF EPS_SCF 1.0E-7 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC &XC_FUNCTIONAL - &MGGA_X_BR89 - &END - &END + &MGGA_X_BR89 + &END MGGA_X_BR89 + &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT &SUBSYS &CELL @@ -42,8 +54,8 @@ PERIODIC NONE &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -51,14 +63,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2_br89_pade - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END - diff --git a/tests/QS/regtest-ec-meta/N2_br89_pade_stress.inp b/tests/QS/regtest-ec-meta/N2_br89_pade_stress.inp index 873a6b9778..42c49a5852 100644 --- a/tests/QS/regtest-ec-meta/N2_br89_pade_stress.inp +++ b/tests/QS/regtest-ec-meta/N2_br89_pade_stress.inp @@ -1,56 +1,68 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2_br89_pade + RUN_TYPE CELL_OPT +&END GLOBAL + +&MOTION + &CELL_OPT + MAX_ITER 1 + &END CELL_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL HARRIS + HARRIS_BASIS ORBITAL + &RESPONSE_SOLVER + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION + &MGRID + CUTOFF 200 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + EPS_DEFAULT 1.E-10 + &END QS + &SCF + EPS_SCF 1.0E-7 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL + &MGGA_X_BR89 + &END MGGA_X_BR89 + &END XC_FUNCTIONAL + &END XC + &END DFT &PRINT &FORCES &END FORCES &STRESS_TENSOR &END STRESS_TENSOR - &END - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 200 - &END MGRID - &QS - EPS_DEFAULT 1.E-10 - &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL HARRIS - HARRIS_BASIS ORBITAL - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END - &XC - &XC_FUNCTIONAL PADE - &END - &END XC - &END ENERGY_CORRECTION - &SCF - EPS_SCF 1.0E-7 - SCF_GUESS ATOMIC - &END - &XC - &XC_FUNCTIONAL - &MGGA_X_BR89 - &END - &END - &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END - &END DFT + &END PRINT &SUBSYS &CELL ABC 4.0 4.0 4.0 PERIODIC NONE &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -58,14 +70,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2_br89_pade - RUN_TYPE CELL_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &CELL_OPT - MAX_ITER 1 - &END -&END - diff --git a/tests/QS/regtest-ec-meta/N2_pade_br89.inp b/tests/QS/regtest-ec-meta/N2_pade_br89.inp index a85d33ac04..49fdd89b5e 100644 --- a/tests/QS/regtest-ec-meta/N2_pade_br89.inp +++ b/tests/QS/regtest-ec-meta/N2_pade_br89.inp @@ -1,41 +1,53 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2_pade_br89 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 200 - &END MGRID - &QS - EPS_DEFAULT 1.E-10 - &END QS &ENERGY_CORRECTION ENERGY_FUNCTIONAL HARRIS HARRIS_BASIS ORBITAL &RESPONSE_SOLVER - METHOD AO_ORTHO - PRECONDITIONER MULTI_LEVEL - MAX_ITER 2 - &END + MAX_ITER 2 + METHOD AO_ORTHO + PRECONDITIONER MULTI_LEVEL + &END RESPONSE_SOLVER &XC &XC_FUNCTIONAL &MGGA_X_BR89 - &END - &END + &END MGGA_X_BR89 + &END XC_FUNCTIONAL &END XC &END ENERGY_CORRECTION + &MGRID + CUTOFF 200 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + EPS_DEFAULT 1.E-10 + &END QS &SCF EPS_SCF 1.0E-7 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL PADE - &END + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT &SUBSYS &CELL @@ -43,8 +55,8 @@ PERIODIC NONE &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -52,14 +64,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2_pade_br89 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END - diff --git a/tests/QS/regtest-ec-meta/N2_pade_br89_stress.inp b/tests/QS/regtest-ec-meta/N2_pade_br89_stress.inp index 27c9013ab6..060b557bd0 100644 --- a/tests/QS/regtest-ec-meta/N2_pade_br89_stress.inp +++ b/tests/QS/regtest-ec-meta/N2_pade_br89_stress.inp @@ -1,57 +1,69 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2_pade_br89 + RUN_TYPE CELL_OPT +&END GLOBAL + +&MOTION + &CELL_OPT + MAX_ITER 1 + &END CELL_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL HARRIS + HARRIS_BASIS ORBITAL + &RESPONSE_SOLVER + MAX_ITER 2 + METHOD AO_ORTHO + PRECONDITIONER MULTI_LEVEL + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL + &MGGA_X_BR89 + &END MGGA_X_BR89 + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION + &MGRID + CUTOFF 200 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + EPS_DEFAULT 1.E-10 + &END QS + &SCF + EPS_SCF 1.0E-7 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT &PRINT &FORCES &END FORCES &STRESS_TENSOR &END STRESS_TENSOR - &END - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 200 - &END MGRID - &QS - EPS_DEFAULT 1.E-10 - &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL HARRIS - HARRIS_BASIS ORBITAL - &RESPONSE_SOLVER - METHOD AO_ORTHO - PRECONDITIONER MULTI_LEVEL - MAX_ITER 2 - &END - &XC - &XC_FUNCTIONAL - &MGGA_X_BR89 - &END - &END - &END XC - &END ENERGY_CORRECTION - &SCF - EPS_SCF 1.0E-7 - SCF_GUESS ATOMIC - &END - &XC - &XC_FUNCTIONAL PADE - &END - &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END - &END DFT + &END PRINT &SUBSYS &CELL ABC 4.0 4.0 4.0 PERIODIC NONE &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -59,14 +71,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2_pade_br89 - RUN_TYPE CELL_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &CELL_OPT - MAX_ITER 1 - &END -&END - diff --git a/tests/QS/regtest-ec-meta/N2_pade_tpss.inp b/tests/QS/regtest-ec-meta/N2_pade_tpss.inp index acf5bb133b..955595350e 100644 --- a/tests/QS/regtest-ec-meta/N2_pade_tpss.inp +++ b/tests/QS/regtest-ec-meta/N2_pade_tpss.inp @@ -1,40 +1,52 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2_pade_tpss + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 200 - &END MGRID - &QS - EPS_DEFAULT 1.E-10 - &END QS &ENERGY_CORRECTION ENERGY_FUNCTIONAL HARRIS HARRIS_BASIS ORBITAL &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER &XC &XC_FUNCTIONAL &MGGA_X_TPSS - &END - &END + &END MGGA_X_TPSS + &END XC_FUNCTIONAL &END XC &END ENERGY_CORRECTION + &MGRID + CUTOFF 200 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + EPS_DEFAULT 1.E-10 + &END QS &SCF EPS_SCF 1.0E-7 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL PADE - &END + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT &SUBSYS &CELL @@ -42,8 +54,8 @@ PERIODIC NONE &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -51,14 +63,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2_pade_tpss - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END - diff --git a/tests/QS/regtest-ec-meta/N2_pade_tpss_stress.inp b/tests/QS/regtest-ec-meta/N2_pade_tpss_stress.inp index d27b19420f..80d30c2bd1 100644 --- a/tests/QS/regtest-ec-meta/N2_pade_tpss_stress.inp +++ b/tests/QS/regtest-ec-meta/N2_pade_tpss_stress.inp @@ -1,56 +1,68 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2_pade_tpss + RUN_TYPE CELL_OPT +&END GLOBAL + +&MOTION + &CELL_OPT + MAX_ITER 1 + &END CELL_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL HARRIS + HARRIS_BASIS ORBITAL + &RESPONSE_SOLVER + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL + &MGGA_X_TPSS + &END MGGA_X_TPSS + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION + &MGRID + CUTOFF 200 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + EPS_DEFAULT 1.E-10 + &END QS + &SCF + EPS_SCF 1.0E-6 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT &PRINT &FORCES &END FORCES &STRESS_TENSOR &END STRESS_TENSOR - &END - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 200 - &END MGRID - &QS - EPS_DEFAULT 1.E-10 - &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL HARRIS - HARRIS_BASIS ORBITAL - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END - &XC - &XC_FUNCTIONAL - &MGGA_X_TPSS - &END - &END - &END XC - &END ENERGY_CORRECTION - &SCF - EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END - &XC - &XC_FUNCTIONAL PADE - &END - &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END - &END DFT + &END PRINT &SUBSYS &CELL ABC 4.0 4.0 4.0 PERIODIC NONE &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -58,14 +70,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2_pade_tpss - RUN_TYPE CELL_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &CELL_OPT - MAX_ITER 1 - &END -&END - diff --git a/tests/QS/regtest-ec-meta/N2_tpss_pade.inp b/tests/QS/regtest-ec-meta/N2_tpss_pade.inp index 5d2da8b0f7..b6825b06ff 100644 --- a/tests/QS/regtest-ec-meta/N2_tpss_pade.inp +++ b/tests/QS/regtest-ec-meta/N2_tpss_pade.inp @@ -1,40 +1,52 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2_tpss_pade + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 200 - &END MGRID - &QS - EPS_DEFAULT 1.E-10 - &END QS &ENERGY_CORRECTION ENERGY_FUNCTIONAL HARRIS HARRIS_BASIS ORBITAL &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER &XC &XC_FUNCTIONAL PADE - &END + &END XC_FUNCTIONAL &END XC &END ENERGY_CORRECTION + &MGRID + CUTOFF 200 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + EPS_DEFAULT 1.E-10 + &END QS &SCF EPS_SCF 1.0E-7 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC &XC_FUNCTIONAL - &MGGA_X_TPSS - &END - &END + &MGGA_X_TPSS + &END MGGA_X_TPSS + &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT &SUBSYS &CELL @@ -42,8 +54,8 @@ PERIODIC NONE &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -51,14 +63,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2_tpss_pade - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END - diff --git a/tests/QS/regtest-ec-meta/N2_tpss_pade_stress.inp b/tests/QS/regtest-ec-meta/N2_tpss_pade_stress.inp index b1b0ad1ad5..24dd7ebddd 100644 --- a/tests/QS/regtest-ec-meta/N2_tpss_pade_stress.inp +++ b/tests/QS/regtest-ec-meta/N2_tpss_pade_stress.inp @@ -1,56 +1,68 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2_tpss_pade + RUN_TYPE CELL_OPT +&END GLOBAL + +&MOTION + &CELL_OPT + MAX_ITER 1 + &END CELL_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL HARRIS + HARRIS_BASIS ORBITAL + &RESPONSE_SOLVER + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION + &MGRID + CUTOFF 200 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + EPS_DEFAULT 1.E-10 + &END QS + &SCF + EPS_SCF 1.0E-7 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL + &MGGA_X_TPSS + &END MGGA_X_TPSS + &END XC_FUNCTIONAL + &END XC + &END DFT &PRINT &FORCES &END FORCES &STRESS_TENSOR &END STRESS_TENSOR - &END - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 200 - &END MGRID - &QS - EPS_DEFAULT 1.E-10 - &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL HARRIS - HARRIS_BASIS ORBITAL - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END - &XC - &XC_FUNCTIONAL PADE - &END - &END XC - &END ENERGY_CORRECTION - &SCF - EPS_SCF 1.0E-7 - SCF_GUESS ATOMIC - &END - &XC - &XC_FUNCTIONAL - &MGGA_X_TPSS - &END - &END - &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END - &END DFT + &END PRINT &SUBSYS &CELL ABC 4.0 4.0 4.0 PERIODIC NONE &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -58,14 +70,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2_tpss_pade - RUN_TYPE CELL_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &CELL_OPT - MAX_ITER 1 - &END -&END - diff --git a/tests/QS/regtest-ec-stress/N2_t01.inp b/tests/QS/regtest-ec-stress/N2_t01.inp index c8a8c78994..2e1b9628db 100644 --- a/tests/QS/regtest-ec-stress/N2_t01.inp +++ b/tests/QS/regtest-ec-stress/N2_t01.inp @@ -1,49 +1,61 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE CELL_OPT +&END GLOBAL + +&MOTION + &CELL_OPT + MAX_ITER 1 + &END CELL_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL - &PRINT - &FORCES - &END FORCES - &STRESS_TENSOR - &END STRESS_TENSOR - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 200 - &END MGRID - &QS - EPS_DEFAULT 1.E-10 - &END QS &ENERGY_CORRECTION ENERGY_FUNCTIONAL HARRIS HARRIS_BASIS ORBITAL &RESPONSE_SOLVER METHOD MO_SOLVER PRECONDITIONER FULL_SINGLE_INVERSE - &END + &END RESPONSE_SOLVER &XC &XC_FUNCTIONAL PADE - &END + &END XC_FUNCTIONAL &END XC &END ENERGY_CORRECTION + &MGRID + CUTOFF 200 + &END MGRID + &QS + EPS_DEFAULT 1.E-10 + &END QS &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC &XC_FUNCTIONAL PADE - &END + &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &STRESS_TENSOR + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -51,13 +63,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE CELL_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &CELL_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-ec-stress/N2_t02.inp b/tests/QS/regtest-ec-stress/N2_t02.inp index 4858436541..5b1f7c2751 100644 --- a/tests/QS/regtest-ec-stress/N2_t02.inp +++ b/tests/QS/regtest-ec-stress/N2_t02.inp @@ -1,49 +1,61 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE CELL_OPT +&END GLOBAL + +&MOTION + &CELL_OPT + MAX_ITER 1 + &END CELL_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL - &PRINT - &FORCES - &END FORCES - &STRESS_TENSOR - &END STRESS_TENSOR - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 200 - &END MGRID - &QS - EPS_DEFAULT 1.E-10 - &END QS &ENERGY_CORRECTION ENERGY_FUNCTIONAL HARRIS HARRIS_BASIS ORBITAL &RESPONSE_SOLVER METHOD MO_SOLVER PRECONDITIONER FULL_SINGLE_INVERSE - &END + &END RESPONSE_SOLVER &XC &XC_FUNCTIONAL PBE - &END + &END XC_FUNCTIONAL &END XC &END ENERGY_CORRECTION + &MGRID + CUTOFF 200 + &END MGRID + &QS + EPS_DEFAULT 1.E-10 + &END QS &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC &XC_FUNCTIONAL PADE - &END + &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &STRESS_TENSOR + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -51,13 +63,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE CELL_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &CELL_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-ec-stress/N2_t03.inp b/tests/QS/regtest-ec-stress/N2_t03.inp index 11feecdb64..bc7b2e8b3d 100644 --- a/tests/QS/regtest-ec-stress/N2_t03.inp +++ b/tests/QS/regtest-ec-stress/N2_t03.inp @@ -1,49 +1,61 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE CELL_OPT +&END GLOBAL + +&MOTION + &CELL_OPT + MAX_ITER 1 + &END CELL_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL - &PRINT - &FORCES - &END FORCES - &STRESS_TENSOR - &END STRESS_TENSOR - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 200 - &END MGRID - &QS - EPS_DEFAULT 1.E-10 - &END QS &ENERGY_CORRECTION ENERGY_FUNCTIONAL HARRIS HARRIS_BASIS ORBITAL &RESPONSE_SOLVER METHOD MO_SOLVER PRECONDITIONER FULL_SINGLE_INVERSE - &END + &END RESPONSE_SOLVER &XC &XC_FUNCTIONAL PADE - &END + &END XC_FUNCTIONAL &END XC &END ENERGY_CORRECTION + &MGRID + CUTOFF 200 + &END MGRID + &QS + EPS_DEFAULT 1.E-10 + &END QS &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC &XC_FUNCTIONAL PBE - &END + &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &STRESS_TENSOR + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -51,13 +63,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE CELL_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &CELL_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-ec-stress/N2_t04.inp b/tests/QS/regtest-ec-stress/N2_t04.inp index 790ad56927..2ea006039a 100644 --- a/tests/QS/regtest-ec-stress/N2_t04.inp +++ b/tests/QS/regtest-ec-stress/N2_t04.inp @@ -1,49 +1,61 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE CELL_OPT +&END GLOBAL + +&MOTION + &CELL_OPT + MAX_ITER 1 + &END CELL_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL - &PRINT - &FORCES - &END FORCES - &STRESS_TENSOR - &END STRESS_TENSOR - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 200 - &END MGRID - &QS - EPS_DEFAULT 1.E-10 - &END QS &ENERGY_CORRECTION ENERGY_FUNCTIONAL HARRIS HARRIS_BASIS ORBITAL &RESPONSE_SOLVER METHOD MO_SOLVER PRECONDITIONER FULL_SINGLE_INVERSE - &END + &END RESPONSE_SOLVER &XC &XC_FUNCTIONAL PBE - &END + &END XC_FUNCTIONAL &END XC &END ENERGY_CORRECTION + &MGRID + CUTOFF 200 + &END MGRID + &QS + EPS_DEFAULT 1.E-10 + &END QS &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC &XC_FUNCTIONAL PBE - &END + &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &STRESS_TENSOR + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -51,13 +63,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE CELL_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &CELL_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-ec-stress/N2_t05.inp b/tests/QS/regtest-ec-stress/N2_t05.inp index 114576a205..8595accecf 100644 --- a/tests/QS/regtest-ec-stress/N2_t05.inp +++ b/tests/QS/regtest-ec-stress/N2_t05.inp @@ -1,60 +1,72 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE CELL_OPT +&END GLOBAL + +&MOTION + &CELL_OPT + MAX_ITER 1 + &END CELL_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL HARRIS + HARRIS_BASIS ORBITAL + &RESPONSE_SOLVER + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION + &MGRID + CUTOFF 200 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + EPS_DEFAULT 1.E-10 + &END QS + &SCF + EPS_SCF 1.0E-6 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + &SCREENING + EPS_SCHWARZ 1.0E-14 + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END DFT &PRINT &FORCES &END FORCES &STRESS_TENSOR - COMPONENTS + COMPONENTS &END STRESS_TENSOR - &END - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 200 - &END MGRID - &QS - EPS_DEFAULT 1.E-10 - &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL HARRIS - HARRIS_BASIS ORBITAL - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END - &XC - &XC_FUNCTIONAL PBE - &END - &END XC - &END ENERGY_CORRECTION - &SCF - EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END - &XC - &XC_FUNCTIONAL NONE - &END - &HF - &SCREENING - EPS_SCHWARZ 1.0E-14 - &END - &END - &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END - &END DFT + &END PRINT &SUBSYS &CELL ABC 4.0 4.0 4.0 PERIODIC NONE &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -62,13 +74,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE CELL_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &CELL_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-ec-stress/N2_t06.inp b/tests/QS/regtest-ec-stress/N2_t06.inp index 94f1789aa4..90f6312c06 100644 --- a/tests/QS/regtest-ec-stress/N2_t06.inp +++ b/tests/QS/regtest-ec-stress/N2_t06.inp @@ -1,54 +1,66 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE CELL_OPT +&END GLOBAL + +&MOTION + &CELL_OPT + MAX_ITER 1 + &END CELL_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL HARRIS + HARRIS_BASIS ORBITAL + &RESPONSE_SOLVER + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION + &MGRID + CUTOFF 200 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + EPS_DEFAULT 1.E-10 + &END QS + &SCF + EPS_SCF 1.0E-6 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL + &END XC + &END DFT &PRINT &FORCES &END FORCES &STRESS_TENSOR &END STRESS_TENSOR - &END - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 200 - &END MGRID - &QS - EPS_DEFAULT 1.E-10 - &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL HARRIS - HARRIS_BASIS ORBITAL - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END - &XC - &XC_FUNCTIONAL PADE - &END - &END XC - &END ENERGY_CORRECTION - &SCF - EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END - &XC - &XC_FUNCTIONAL PBE0 - &END - &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END - &END DFT + &END PRINT &SUBSYS &CELL ABC 4.0 4.0 4.0 PERIODIC NONE &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -56,13 +68,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE CELL_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &CELL_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-ec-stress/N2_t07.inp b/tests/QS/regtest-ec-stress/N2_t07.inp index ef849947b9..6568051f86 100644 --- a/tests/QS/regtest-ec-stress/N2_t07.inp +++ b/tests/QS/regtest-ec-stress/N2_t07.inp @@ -1,55 +1,67 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE CELL_OPT +&END GLOBAL + +&MOTION + &CELL_OPT + MAX_ITER 2 + &END CELL_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL HARRIS + HARRIS_BASIS HARRIS + &RESPONSE_SOLVER + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION + &MGRID + CUTOFF 200 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + EPS_DEFAULT 1.E-10 + &END QS + &SCF + EPS_SCF 1.0E-8 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT &PRINT &FORCES &END FORCES &STRESS_TENSOR - COMPONENTS + COMPONENTS &END STRESS_TENSOR - &END - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 200 - &END MGRID - &QS - EPS_DEFAULT 1.E-10 - &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL HARRIS - HARRIS_BASIS HARRIS - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END - &XC - &XC_FUNCTIONAL PADE - &END - &END XC - &END ENERGY_CORRECTION - &SCF - EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC - &END - &XC - &XC_FUNCTIONAL PADE - &END - &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END - &END DFT + &END PRINT &SUBSYS &CELL ABC 4.0 4.0 4.0 PERIODIC NONE &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB SZV-GTH @@ -58,14 +70,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE CELL_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &CELL_OPT - MAX_ITER 2 - &END -&END - diff --git a/tests/QS/regtest-ec-stress/N2_t08.inp b/tests/QS/regtest-ec-stress/N2_t08.inp index 835e30b8a1..af65269f3a 100644 --- a/tests/QS/regtest-ec-stress/N2_t08.inp +++ b/tests/QS/regtest-ec-stress/N2_t08.inp @@ -1,54 +1,66 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE CELL_OPT +&END GLOBAL + +&MOTION + &CELL_OPT + MAX_ITER 1 + &END CELL_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL - &PRINT - &FORCES - &END FORCES - &STRESS_TENSOR - &END STRESS_TENSOR - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 200 - &END MGRID - &QS - EPS_DEFAULT 1.E-10 - &END QS &ENERGY_CORRECTION ENERGY_FUNCTIONAL HARRIS HARRIS_BASIS HARRIS &RESPONSE_SOLVER METHOD MO_SOLVER PRECONDITIONER FULL_SINGLE_INVERSE - &END + &END RESPONSE_SOLVER &XC &XC_FUNCTIONAL PBE - &END + &END XC_FUNCTIONAL &END XC &END ENERGY_CORRECTION + &MGRID + CUTOFF 200 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + EPS_DEFAULT 1.E-10 + &END QS &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL PBE - &END + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &STRESS_TENSOR + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL ABC 4.0 4.0 4.0 PERIODIC NONE &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB SZV-GTH @@ -57,13 +69,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE CELL_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &CELL_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-ec-stress/N2_t08b.inp b/tests/QS/regtest-ec-stress/N2_t08b.inp index ef158fbb9e..65794c8ee0 100644 --- a/tests/QS/regtest-ec-stress/N2_t08b.inp +++ b/tests/QS/regtest-ec-stress/N2_t08b.inp @@ -1,50 +1,62 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE CELL_OPT +&END GLOBAL + +&MOTION + &CELL_OPT + MAX_ITER 2 + &END CELL_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL - &PRINT - &FORCES - &END FORCES - &STRESS_TENSOR - &END STRESS_TENSOR - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 200 - &END MGRID - &QS - EPS_DEFAULT 1.E-10 - &END QS &ENERGY_CORRECTION ENERGY_FUNCTIONAL HARRIS HARRIS_BASIS HARRIS &XC &XC_FUNCTIONAL PBE - &END + &END XC_FUNCTIONAL &END XC &END ENERGY_CORRECTION + &MGRID + CUTOFF 200 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + EPS_DEFAULT 1.E-10 + &END QS &SCF EPS_SCF 1.0E-7 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL PBE - &END + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &STRESS_TENSOR + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL ABC 4.0 4.0 4.0 PERIODIC NONE &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB SZV-GTH @@ -53,13 +65,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE CELL_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &CELL_OPT - MAX_ITER 2 - &END -&END diff --git a/tests/QS/regtest-ec-stress/N2_t09.inp b/tests/QS/regtest-ec-stress/N2_t09.inp index 53866edbf2..0947eccef1 100644 --- a/tests/QS/regtest-ec-stress/N2_t09.inp +++ b/tests/QS/regtest-ec-stress/N2_t09.inp @@ -1,55 +1,67 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE CELL_OPT +&END GLOBAL + +&MOTION + &CELL_OPT + MAX_ITER 2 + &END CELL_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL HARRIS + HARRIS_BASIS HARRIS + &RESPONSE_SOLVER + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION + &MGRID + CUTOFF 200 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + EPS_DEFAULT 1.E-10 + &END QS + &SCF + EPS_SCF 1.0E-7 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL + &END XC + &END DFT &PRINT &FORCES &END FORCES &STRESS_TENSOR - COMPONENTS + COMPONENTS &END STRESS_TENSOR - &END - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 200 - &END MGRID - &QS - EPS_DEFAULT 1.E-10 - &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL HARRIS - HARRIS_BASIS HARRIS - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END - &XC - &XC_FUNCTIONAL PBE - &END - &END XC - &END ENERGY_CORRECTION - &SCF - EPS_SCF 1.0E-7 - SCF_GUESS ATOMIC - &END - &XC - &XC_FUNCTIONAL PBE0 - &END - &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END - &END DFT + &END PRINT &SUBSYS &CELL ABC 4.0 4.0 4.0 PERIODIC NONE &END CELL &COORD - N 0.400000 0.000000 0.511111 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.511111 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB SZV-GTH @@ -58,13 +70,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE CELL_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &CELL_OPT - MAX_ITER 2 - &END -&END diff --git a/tests/QS/regtest-ec-stress/N2_t10.inp b/tests/QS/regtest-ec-stress/N2_t10.inp index af9d13e1a9..67c16671e2 100644 --- a/tests/QS/regtest-ec-stress/N2_t10.inp +++ b/tests/QS/regtest-ec-stress/N2_t10.inp @@ -1,60 +1,72 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE CELL_OPT +&END GLOBAL + +&MOTION + &CELL_OPT + MAX_ITER 1 + &END CELL_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL HARRIS + HARRIS_BASIS HARRIS + &RESPONSE_SOLVER + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION + &MGRID + CUTOFF 400 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + EPS_DEFAULT 1.E-14 + &END QS + &SCF + EPS_SCF 1.0E-8 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + &SCREENING + EPS_SCHWARZ 1.0E-14 + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END DFT &PRINT &FORCES &END FORCES &STRESS_TENSOR - COMPONENTS + COMPONENTS &END STRESS_TENSOR - &END - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 400 - &END MGRID - &QS - EPS_DEFAULT 1.E-14 - &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL HARRIS - HARRIS_BASIS HARRIS - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END - &XC - &XC_FUNCTIONAL PBE - &END - &END XC - &END ENERGY_CORRECTION - &SCF - EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC - &END - &XC - &XC_FUNCTIONAL NONE - &END - &HF - &SCREENING - EPS_SCHWARZ 1.0E-14 - &END - &END - &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END - &END DFT + &END PRINT &SUBSYS &CELL ABC 4.0 4.0 4.0 PERIODIC NONE &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB SZV-GTH @@ -63,14 +75,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE CELL_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &CELL_OPT - MAX_ITER 1 - &END -&END - diff --git a/tests/QS/regtest-ec-stress/N2_t11.inp b/tests/QS/regtest-ec-stress/N2_t11.inp index ee3279bf0d..9408d03ea8 100644 --- a/tests/QS/regtest-ec-stress/N2_t11.inp +++ b/tests/QS/regtest-ec-stress/N2_t11.inp @@ -1,62 +1,74 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE CELL_OPT +&END GLOBAL + +&MOTION + &CELL_OPT + MAX_ITER 1 + &END CELL_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL - &PRINT - &FORCES - &END FORCES - &STRESS_TENSOR - COMPONENTS - &END STRESS_TENSOR - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME GTH_POTENTIALS &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC NONE EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL HARRIS + HARRIS_BASIS ORBITAL + &RESPONSE_SOLVER + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 200 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS EPS_DEFAULT 1.E-10 &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL HARRIS - HARRIS_BASIS ORBITAL - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END - &XC - &XC_FUNCTIONAL PBE - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-7 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL PBE0 - &END + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &STRESS_TENSOR + COMPONENTS + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL ABC 4.0 4.0 4.0 PERIODIC NONE &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -65,14 +77,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE CELL_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &CELL_OPT - MAX_ITER 1 - &END -&END - diff --git a/tests/QS/regtest-ec-stress/N2_t12.inp b/tests/QS/regtest-ec-stress/N2_t12.inp index 86c5b8b4c0..e304c45be3 100644 --- a/tests/QS/regtest-ec-stress/N2_t12.inp +++ b/tests/QS/regtest-ec-stress/N2_t12.inp @@ -1,61 +1,73 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE CELL_OPT +&END GLOBAL + +&MOTION + &CELL_OPT + MAX_ITER 2 + &END CELL_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL - &PRINT - &FORCES - &END FORCES - &STRESS_TENSOR - &END STRESS_TENSOR - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME GTH_POTENTIALS &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC NONE EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END - &MGRID - CUTOFF 300 - &END MGRID - &QS - EPS_DEFAULT 1.E-12 - &END QS + &END AUXILIARY_DENSITY_MATRIX_METHOD &ENERGY_CORRECTION ENERGY_FUNCTIONAL HARRIS HARRIS_BASIS HARRIS &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER &XC &XC_FUNCTIONAL PBE - &END + &END XC_FUNCTIONAL &END XC &END ENERGY_CORRECTION + &MGRID + CUTOFF 300 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + EPS_DEFAULT 1.E-12 + &END QS &SCF EPS_SCF 1.0E-7 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL PBE0 - &END + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &STRESS_TENSOR + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL ABC 4.0 4.0 4.0 PERIODIC NONE &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -65,14 +77,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE CELL_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &CELL_OPT - MAX_ITER 2 - &END -&END - diff --git a/tests/QS/regtest-ec-stress/N2_t13.inp b/tests/QS/regtest-ec-stress/N2_t13.inp index 4e9b4b10c1..d9e850545b 100644 --- a/tests/QS/regtest-ec-stress/N2_t13.inp +++ b/tests/QS/regtest-ec-stress/N2_t13.inp @@ -1,61 +1,73 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE CELL_OPT +&END GLOBAL + +&MOTION + &CELL_OPT + MAX_ITER 2 + &END CELL_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL - &PRINT - &FORCES - &END FORCES - &STRESS_TENSOR - &END STRESS_TENSOR - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME GTH_POTENTIALS &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC DEFAULT EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END - &MGRID - CUTOFF 200 - &END MGRID - &QS - EPS_DEFAULT 1.E-10 - &END QS + &END AUXILIARY_DENSITY_MATRIX_METHOD &ENERGY_CORRECTION ENERGY_FUNCTIONAL HARRIS HARRIS_BASIS ORBITAL &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER &XC &XC_FUNCTIONAL PBE - &END + &END XC_FUNCTIONAL &END XC &END ENERGY_CORRECTION + &MGRID + CUTOFF 200 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + EPS_DEFAULT 1.E-10 + &END QS &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL PBE0 - &END + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &STRESS_TENSOR + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL ABC 4.0 4.0 4.0 PERIODIC NONE &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -64,13 +76,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE CELL_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &CELL_OPT - MAX_ITER 2 - &END -&END diff --git a/tests/QS/regtest-ec-stress/N2_t14.inp b/tests/QS/regtest-ec-stress/N2_t14.inp index 3bf98ca241..1802b1df7c 100644 --- a/tests/QS/regtest-ec-stress/N2_t14.inp +++ b/tests/QS/regtest-ec-stress/N2_t14.inp @@ -1,61 +1,73 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE CELL_OPT +&END GLOBAL + +&MOTION + &CELL_OPT + MAX_ITER 2 + &END CELL_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL - &PRINT - &FORCES - &END FORCES - &STRESS_TENSOR - &END STRESS_TENSOR - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME GTH_POTENTIALS &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC DEFAULT EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END - &MGRID - CUTOFF 200 - &END MGRID - &QS - EPS_DEFAULT 1.E-10 - &END QS + &END AUXILIARY_DENSITY_MATRIX_METHOD &ENERGY_CORRECTION ENERGY_FUNCTIONAL HARRIS HARRIS_BASIS HARRIS &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER &XC &XC_FUNCTIONAL PBE - &END + &END XC_FUNCTIONAL &END XC &END ENERGY_CORRECTION + &MGRID + CUTOFF 200 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + EPS_DEFAULT 1.E-10 + &END QS &SCF EPS_SCF 1.0E-7 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL PBE0 - &END + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &STRESS_TENSOR + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL ABC 4.0 4.0 4.0 PERIODIC NONE &END CELL &COORD - N 0.400000 0.000000 0.500000 - N -0.400000 0.000000 -0.500000 + N 0.400000 0.000000 0.500000 + N -0.400000 0.000000 -0.500000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH @@ -65,14 +77,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE CELL_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &CELL_OPT - MAX_ITER 2 - &END -&END - diff --git a/tests/QS/regtest-ec/2H2O_ecmao.inp b/tests/QS/regtest-ec/2H2O_ecmao.inp index 43e132e4f2..3f4eb079f1 100644 --- a/tests/QS/regtest-ec/2H2O_ecmao.inp +++ b/tests/QS/regtest-ec/2H2O_ecmao.inp @@ -1,51 +1,57 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT 2H2O + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + HARRIS_BASIS HARRIS + MAO + &XC + &XC_FUNCTIONAL + &PBE + &END PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION + &KG_METHOD + &XC + &XC_FUNCTIONAL + &TF + &END TF + &END XC_FUNCTIONAL + &END XC + &END KG_METHOD + &LS_SCF + EPS_FILTER 1.0E-6 + EPS_SCF 1.0E-7 + MAX_SCF 40 + MU -0.1 + PURIFICATION_METHOD TRS4 + &END LS_SCF &MGRID CUTOFF 200 &END MGRID &QS EPS_DEFAULT 1.E-10 EPS_KG_ORB 1.0E-5 - LS_SCF KG_METHOD + LS_SCF &END QS - &LS_SCF - MAX_SCF 40 - EPS_FILTER 1.0E-6 - EPS_SCF 1.0E-7 - MU -0.1 - PURIFICATION_METHOD TRS4 - &END - &KG_METHOD - &XC - &XC_FUNCTIONAL - &TF - &END - &END - &END XC - &END KG_METHOD - &ENERGY_CORRECTION - HARRIS_BASIS HARRIS - MAO - &XC - &XC_FUNCTIONAL - &PBE - &END - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-5 SCF_GUESS ATOMIC - &END + &END SCF &XC &XC_FUNCTIONAL &PADE - &END - &END + &END PADE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -53,29 +59,24 @@ ABC 10.0 10.0 10.0 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 &END COORD &KIND H BASIS_SET ORB DZVP-GTH-BLYP BASIS_SET HARRIS TZVDD3DF3PD-GTH-BLYP - POTENTIAL GTH-PADE-q1 MAO 1 + POTENTIAL GTH-PADE-q1 &END KIND &KIND O BASIS_SET ORB DZVP-GTH-BLYP BASIS_SET HARRIS TZVDD3DF3PD-GTH-BLYP - POTENTIAL GTH-PADE-q6 MAO 4 + POTENTIAL GTH-PADE-q6 &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT 2H2O - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ec/2H2O_ecmao2.inp b/tests/QS/regtest-ec/2H2O_ecmao2.inp index 5ce8d1a2b9..cc43bb376a 100644 --- a/tests/QS/regtest-ec/2H2O_ecmao2.inp +++ b/tests/QS/regtest-ec/2H2O_ecmao2.inp @@ -1,8 +1,41 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT 2H2O + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + HARRIS_BASIS HARRIS + MAO + MAO_EPS_GRAD 1.e-4 + MAO_MAX_ITER 300 + &XC + &XC_FUNCTIONAL + &PBE + &END PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION + &KG_METHOD + &XC + &XC_FUNCTIONAL + &TF + &END TF + &END XC_FUNCTIONAL + &END XC + &END KG_METHOD + &LS_SCF + EPS_FILTER 1.0E-6 + EPS_SCF 1.0E-7 + MAX_SCF 40 + MU -0.1 + PURIFICATION_METHOD TRS4 + &END LS_SCF &MGRID CUTOFF 200 REL_CUTOFF 40 @@ -10,45 +43,18 @@ &QS EPS_DEFAULT 1.E-10 EPS_KG_ORB 1.0E-5 - LS_SCF KG_METHOD + LS_SCF &END QS - &LS_SCF - MAX_SCF 40 - EPS_FILTER 1.0E-6 - EPS_SCF 1.0E-7 - MU -0.1 - PURIFICATION_METHOD TRS4 - &END - &KG_METHOD - &XC - &XC_FUNCTIONAL - &TF - &END - &END - &END XC - &END KG_METHOD - &ENERGY_CORRECTION - HARRIS_BASIS HARRIS - MAO - MAO_MAX_ITER 300 - MAO_EPS_GRAD 1.e-4 - &XC - &XC_FUNCTIONAL - &PBE - &END - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-5 SCF_GUESS ATOMIC - &END + &END SCF &XC &XC_FUNCTIONAL &PADE - &END - &END + &END PADE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -56,29 +62,24 @@ ABC 7.0 7.0 7.0 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 &END COORD &KIND H BASIS_SET ORB DZVP-GTH-BLYP BASIS_SET HARRIS TZVDD3DF3PD-GTH-BLYP - POTENTIAL GTH-PADE-q1 MAO 1 + POTENTIAL GTH-PADE-q1 &END KIND &KIND O BASIS_SET ORB DZVP-GTH-BLYP BASIS_SET HARRIS TZVDD3DF3PD-GTH-BLYP - POTENTIAL GTH-PADE-q6 MAO 4 + POTENTIAL GTH-PADE-q6 &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT 2H2O - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ec/H2O_KSH_AO_numdiag.inp b/tests/QS/regtest-ec/H2O_KSH_AO_numdiag.inp index c20e6c959f..3d7cfa1847 100644 --- a/tests/QS/regtest-ec/H2O_KSH_AO_numdiag.inp +++ b/tests/QS/regtest-ec/H2O_KSH_AO_numdiag.inp @@ -1,97 +1,95 @@ &GLOBAL - PROJECT H2O_KSH_AO_numdiag PRINT_LEVEL LOW - RUN_TYPE CELL_OPT + PROJECT H2O_KSH_AO_numdiag + RUN_TYPE CELL_OPT &END GLOBAL + &MOTION &CELL_OPT - MAX_ITER 0 - &END + MAX_ITER 0 + &END CELL_OPT &END MOTION + &FORCE_EVAL - METHOD Quickstep - STRESS_TENSOR DIAGONAL_NUMERICAL + METHOD Quickstep + STRESS_TENSOR DIAGONAL_NUMERICAL + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &ENERGY_CORRECTION + ALGORITHM DIAGONALIZATION + ENERGY_FUNCTIONAL HARRIS + EPS_DEFAULT 1.0E-6 + EPS_FILTER 1.0E-8 + HARRIS_BASIS HARRIS + &RESPONSE_SOLVER + EPS 1.0E-6 + EPS_FILTER 1.0E-8 + MATRIX_CLUSTER_TYPE MOLECULAR + METHOD AO_ORTHO + PRECONDITIONER NONE + S_PRECONDITIONER MOLECULAR + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL + &PBE + &END PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION + &MGRID + CUTOFF 100 + REL_CUTOFF 30 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + METHOD GPW + &END QS + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 100 + SCF_GUESS ATOMIC + &PRINT + &RESTART OFF + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL + &PADE + &END PADE + &END XC_FUNCTIONAL + &END XC + &END DFT &PRINT &FORCES &END FORCES &STRESS_TENSOR - COMPONENTS + COMPONENTS &END STRESS_TENSOR - &END - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 100 - REL_CUTOFF 30 - &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-12 - &END QS - - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL HARRIS - HARRIS_BASIS HARRIS - ALGORITHM DIAGONALIZATION - EPS_DEFAULT 1.0E-6 - EPS_FILTER 1.0E-8 - &RESPONSE_SOLVER - EPS 1.0E-6 - EPS_FILTER 1.0E-8 - METHOD AO_ORTHO - PRECONDITIONER NONE - S_PRECONDITIONER MOLECULAR - MATRIX_CLUSTER_TYPE MOLECULAR - &END RESPONSE_SOLVER - &XC - &XC_FUNCTIONAL - &PBE - &END - &END - &END XC - &END ENERGY_CORRECTION - - &XC - &XC_FUNCTIONAL - &PADE - &END - &END - &END XC - - &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 100 - &PRINT - &RESTART OFF - &END - &END - &END SCF - &END DFT + &END PRINT &SUBSYS &CELL - ABC [angstrom] 6.0000 6.0000 6.0000 + ABC [angstrom] 6.0000 6.0000 6.0000 &END CELL - &KIND H - BASIS_SET SZV-GTH - BASIS_SET HARRIS DZVP-GTH - POTENTIAL GTH-PADE-q1 - &END KIND - &KIND O - BASIS_SET SZV-GTH - BASIS_SET HARRIS DZVP-GTH - POTENTIAL GTH-PADE-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 - &END + &END COORD + &KIND H + BASIS_SET SZV-GTH + BASIS_SET HARRIS DZVP-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + BASIS_SET HARRIS DZVP-GTH + POTENTIAL GTH-PADE-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-ec/H2O_KSH_MO_an.inp b/tests/QS/regtest-ec/H2O_KSH_MO_an.inp index 93e23f6c9d..448ea2fe73 100644 --- a/tests/QS/regtest-ec/H2O_KSH_MO_an.inp +++ b/tests/QS/regtest-ec/H2O_KSH_MO_an.inp @@ -1,97 +1,95 @@ &GLOBAL - PROJECT H2O_KSH_MO_an PRINT_LEVEL LOW - RUN_TYPE CELL_OPT + PROJECT H2O_KSH_MO_an + RUN_TYPE CELL_OPT &END GLOBAL + &MOTION &CELL_OPT - MAX_ITER 0 - &END + MAX_ITER 0 + &END CELL_OPT &END MOTION + &FORCE_EVAL - METHOD Quickstep - STRESS_TENSOR ANALYTICAL + METHOD Quickstep + STRESS_TENSOR ANALYTICAL + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &ENERGY_CORRECTION + ALGORITHM DIAGONALIZATION + ENERGY_FUNCTIONAL HARRIS + EPS_DEFAULT 1.0E-6 + EPS_FILTER 1.0E-8 + HARRIS_BASIS HARRIS + &RESPONSE_SOLVER + EPS 1.0E-6 + EPS_FILTER 1.0E-8 + MATRIX_CLUSTER_TYPE MOLECULAR + METHOD MO_SOLVER + PRECONDITIONER FULL_ALL + S_PRECONDITIONER MOLECULAR + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL + &PBE + &END PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION + &MGRID + CUTOFF 50 + REL_CUTOFF 20 + &END MGRID + &QS + EPS_DEFAULT 1.0E-10 + METHOD GPW + &END QS + &SCF + EPS_SCF 1.0E-5 + MAX_SCF 100 + SCF_GUESS ATOMIC + &PRINT + &RESTART OFF + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL + &PADE + &END PADE + &END XC_FUNCTIONAL + &END XC + &END DFT &PRINT &FORCES &END FORCES &STRESS_TENSOR - COMPONENTS + COMPONENTS &END STRESS_TENSOR - &END - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 50 - REL_CUTOFF 20 - &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-10 - &END QS - - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL HARRIS - HARRIS_BASIS HARRIS - ALGORITHM DIAGONALIZATION - EPS_DEFAULT 1.0E-6 - EPS_FILTER 1.0E-8 - &RESPONSE_SOLVER - EPS 1.0E-6 - EPS_FILTER 1.0E-8 - METHOD MO_SOLVER - PRECONDITIONER FULL_ALL - S_PRECONDITIONER MOLECULAR - MATRIX_CLUSTER_TYPE MOLECULAR - &END RESPONSE_SOLVER - &XC - &XC_FUNCTIONAL - &PBE - &END - &END - &END XC - &END ENERGY_CORRECTION - - &XC - &XC_FUNCTIONAL - &PADE - &END - &END - &END XC - - &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-5 - MAX_SCF 100 - &PRINT - &RESTART OFF - &END - &END - &END SCF - &END DFT + &END PRINT &SUBSYS &CELL - ABC [angstrom] 6.0000 6.0000 6.0000 + ABC [angstrom] 6.0000 6.0000 6.0000 &END CELL - &KIND H - BASIS_SET SZV-GTH - BASIS_SET HARRIS DZVP-GTH - POTENTIAL GTH-PADE-q1 - &END KIND - &KIND O - BASIS_SET SZV-GTH - BASIS_SET HARRIS DZVP-GTH - POTENTIAL GTH-PADE-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 - &END + &END COORD + &KIND H + BASIS_SET SZV-GTH + BASIS_SET HARRIS DZVP-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + BASIS_SET HARRIS DZVP-GTH + POTENTIAL GTH-PADE-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-ec/H2O_ec.inp b/tests/QS/regtest-ec/H2O_ec.inp index 1c6e390b07..9be1697706 100644 --- a/tests/QS/regtest-ec/H2O_ec.inp +++ b/tests/QS/regtest-ec/H2O_ec.inp @@ -1,8 +1,28 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL HARRIS + HARRIS_BASIS ORBITAL + &RESPONSE_SOLVER + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL + &PBE + &END PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 200 &END MGRID @@ -10,29 +30,15 @@ EPS_DEFAULT 1.E-10 EPS_KG_ORB 1.0E-5 &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL HARRIS - HARRIS_BASIS ORBITAL - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END RESPONSE_SOLVER - &XC - &XC_FUNCTIONAL - &PBE - &END - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-5 SCF_GUESS ATOMIC - &END + &END SCF &XC &XC_FUNCTIONAL &PADE - &END - &END + &END PADE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -40,26 +46,21 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 &END COORD &KIND H BASIS_SET ORB DZVP-GTH-BLYP BASIS_SET HARRIS TZVDD3DF3PD-GTH-BLYP - POTENTIAL GTH-PADE-q1 MAO 1 + POTENTIAL GTH-PADE-q1 &END KIND &KIND O BASIS_SET ORB DZVP-GTH-BLYP BASIS_SET HARRIS TZVDD3DF3PD-GTH-BLYP - POTENTIAL GTH-PADE-q6 MAO 4 + POTENTIAL GTH-PADE-q6 &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ec/H2O_ec_otdiag_atomic.inp b/tests/QS/regtest-ec/H2O_ec_otdiag_atomic.inp index bc7db715de..392f8556d2 100644 --- a/tests/QS/regtest-ec/H2O_ec_otdiag_atomic.inp +++ b/tests/QS/regtest-ec/H2O_ec_otdiag_atomic.inp @@ -1,8 +1,26 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_ec_otdiag_atomic + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ALGORITHM OT_DIAG + ENERGY_FUNCTIONAL HARRIS + HARRIS_BASIS HARRIS + OT_INITIAL_GUESS ATOMIC + &XC + &XC_FUNCTIONAL + &PBE + &END PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 200 &END MGRID @@ -10,27 +28,15 @@ EPS_DEFAULT 1.E-10 EPS_KG_ORB 1.0E-5 &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL HARRIS - HARRIS_BASIS HARRIS - ALGORITHM OT_DIAG - OT_INITIAL_GUESS ATOMIC - &XC - &XC_FUNCTIONAL - &PBE - &END - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-5 SCF_GUESS ATOMIC - &END + &END SCF &XC &XC_FUNCTIONAL &PADE - &END - &END + &END PADE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -38,26 +44,21 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 &END COORD &KIND H BASIS_SET ORB DZVP-GTH-BLYP BASIS_SET HARRIS DZVP-GTH-BLYP - POTENTIAL GTH-PADE-q1 MAO 1 + POTENTIAL GTH-PADE-q1 &END KIND &KIND O BASIS_SET ORB DZVP-GTH-BLYP BASIS_SET HARRIS DZVP-GTH-BLYP - POTENTIAL GTH-PADE-q6 MAO 4 + POTENTIAL GTH-PADE-q6 &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_ec_otdiag_atomic - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ec/H2O_ec_otdiag_gs.inp b/tests/QS/regtest-ec/H2O_ec_otdiag_gs.inp index af4dd9350d..b899f2068f 100644 --- a/tests/QS/regtest-ec/H2O_ec_otdiag_gs.inp +++ b/tests/QS/regtest-ec/H2O_ec_otdiag_gs.inp @@ -1,8 +1,26 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_ec_otdiag_gs + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ALGORITHM OT_DIAG + ENERGY_FUNCTIONAL HARRIS + HARRIS_BASIS HARRIS + OT_INITIAL_GUESS GROUND_STATE + &XC + &XC_FUNCTIONAL + &PBE + &END PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 200 &END MGRID @@ -10,27 +28,15 @@ EPS_DEFAULT 1.E-10 EPS_KG_ORB 1.0E-5 &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL HARRIS - HARRIS_BASIS HARRIS - ALGORITHM OT_DIAG - OT_INITIAL_GUESS GROUND_STATE - &XC - &XC_FUNCTIONAL - &PBE - &END - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-5 SCF_GUESS ATOMIC - &END + &END SCF &XC &XC_FUNCTIONAL &PADE - &END - &END + &END PADE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -38,9 +44,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 &END COORD &KIND H BASIS_SET ORB SZV-MOLOPT-GTH @@ -54,8 +60,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_ec_otdiag_gs - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ec/H2O_ec_sign.inp b/tests/QS/regtest-ec/H2O_ec_sign.inp index 947ea96136..005eeacee0 100644 --- a/tests/QS/regtest-ec/H2O_ec_sign.inp +++ b/tests/QS/regtest-ec/H2O_ec_sign.inp @@ -1,44 +1,45 @@ &GLOBAL - PROJECT H2O_ec_sign PRINT_LEVEL LOW - RUN_TYPE ENERGY + PROJECT H2O_ec_sign + RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ALGORITHM MATRIX_SIGN + ENERGY_FUNCTIONAL HARRIS + HARRIS_BASIS HARRIS + SIGN_METHOD PROOT + S_SQRT_METHOD PROOT + &XC + &XC_FUNCTIONAL + &PBE + &END PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 200 &END MGRID &QS EPS_DEFAULT 1.E-10 &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL HARRIS - HARRIS_BASIS HARRIS - ALGORITHM MATRIX_SIGN - SIGN_METHOD PROOT - S_SQRT_METHOD PROOT - &XC - &XC_FUNCTIONAL - &PBE - &END - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-5 SCF_GUESS ATOMIC - &END + &END SCF &XC &XC_FUNCTIONAL &PADE - &END - &END + &END PADE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -46,9 +47,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 &END COORD &KIND H BASIS_SET ORB SZV-MOLOPT-GTH diff --git a/tests/QS/regtest-ec/H2O_ec_trs4.inp b/tests/QS/regtest-ec/H2O_ec_trs4.inp index afb2e42c5a..e3a4cfad34 100644 --- a/tests/QS/regtest-ec/H2O_ec_trs4.inp +++ b/tests/QS/regtest-ec/H2O_ec_trs4.inp @@ -1,16 +1,28 @@ &GLOBAL - PROJECT H2O_ec_trs4 PRINT_LEVEL LOW - RUN_TYPE ENERGY + PROJECT H2O_ec_trs4 + RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ALGORITHM TRS4 + ENERGY_FUNCTIONAL HARRIS + HARRIS_BASIS HARRIS + &XC + &XC_FUNCTIONAL + &PBE + &END PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 200 &END MGRID @@ -18,26 +30,15 @@ EPS_DEFAULT 1.E-10 EPS_KG_ORB 1.0E-5 &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL HARRIS - HARRIS_BASIS HARRIS - ALGORITHM TRS4 - &XC - &XC_FUNCTIONAL - &PBE - &END - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-5 SCF_GUESS ATOMIC - &END + &END SCF &XC &XC_FUNCTIONAL &PADE - &END - &END + &END PADE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -45,9 +46,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 &END COORD &KIND H BASIS_SET ORB SZV-MOLOPT-GTH diff --git a/tests/QS/regtest-ec/H2_H2O-xcLLP_ec.inp b/tests/QS/regtest-ec/H2_H2O-xcLLP_ec.inp index 56544fdae1..15083bf693 100644 --- a/tests/QS/regtest-ec/H2_H2O-xcLLP_ec.inp +++ b/tests/QS/regtest-ec/H2_H2O-xcLLP_ec.inp @@ -1,60 +1,67 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2 + RUN_TYPE ENERGY + ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + &XC + &XC_FUNCTIONAL + &PADE + &END PADE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION + &KG_METHOD + &XC + &XC_FUNCTIONAL + &KE_GGA + FUNCTIONAL LLP + &END KE_GGA + &END XC_FUNCTIONAL + &XC_GRID + XC_DERIV SPLINE2 + &END XC_GRID + &END XC + &END KG_METHOD + &LS_SCF + EPS_FILTER 1.0E-6 + EPS_SCF 1.0E-7 + MAX_SCF 40 + MU -0.1 + PURIFICATION_METHOD TRS4 + &END LS_SCF &MGRID CUTOFF 100 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID &QS EPS_DEFAULT 5.8E-9 EPS_KG_ORB 1.0E-6 - LS_SCF KG_METHOD + LS_SCF &END QS - &LS_SCF - MAX_SCF 40 - EPS_FILTER 1.0E-6 - EPS_SCF 1.0E-7 - MU -0.1 - PURIFICATION_METHOD TRS4 - &END - &KG_METHOD - &XC - &XC_FUNCTIONAL - &KE_GGA - FUNCTIONAL LLP - &END - &END - &XC_GRID - XC_DERIV SPLINE2 - &END - &END XC - &END KG_METHOD - &ENERGY_CORRECTION - &XC - &XC_FUNCTIONAL - &PADE - &END - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-8 SCF_GUESS ATOMIC - &END + &END SCF &XC &XC_FUNCTIONAL &PADE - &END - &END + &END PADE + &END XC_FUNCTIONAL &XC_GRID XC_DERIV SPLINE2 - &END + &END XC_GRID &END XC &END DFT &SUBSYS @@ -62,11 +69,11 @@ ABC 4.0 6.0 3.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O - H 2.000000 2.500000 0.000000 H2 - H 2.000000 -2.500000 0.000000 H2 + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O + H 2.000000 2.500000 0.000000 H2 + H 2.000000 -2.500000 0.000000 H2 &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH @@ -78,9 +85,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2 - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -&END GLOBAL diff --git a/tests/QS/regtest-ec/H2_H2O_KSKGeH_AO_an.inp b/tests/QS/regtest-ec/H2_H2O_KSKGeH_AO_an.inp index 18e0aee266..026c919cee 100644 --- a/tests/QS/regtest-ec/H2_H2O_KSKGeH_AO_an.inp +++ b/tests/QS/regtest-ec/H2_H2O_KSKGeH_AO_an.inp @@ -1,79 +1,78 @@ &GLOBAL - PROJECT H2_H2O_KSKGeH_AO_an PRINT_LEVEL LOW + PROJECT H2_H2O_KSKGeH_AO_an RUN_TYPE CELL_OPT &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &MOTION &CELL_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END CELL_OPT &END MOTION + &FORCE_EVAL METHOD Quickstep - STRESS_TENSOR ANALYTICAL - &PRINT - &FORCES - &END FORCES - &STRESS_TENSOR - COMPONENTS - &END STRESS_TENSOR - &END + STRESS_TENSOR ANALYTICAL &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 50 - REL_CUTOFF 20 - &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-10 - EPS_KG_ORB 1.0E-6 - KG_METHOD - &END QS - - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL HARRIS - HARRIS_BASIS HARRIS - ALGORITHM TRS4 - &RESPONSE_SOLVER - !EPS 1.0E-6 - !EPS_FILTER 1.0E-8 - METHOD AO_ORTHO - PRECONDITIONER MULTI_LEVEL - &END - &XC - &XC_FUNCTIONAL BLYP - &END - &END XC + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &ENERGY_CORRECTION + ALGORITHM TRS4 + ENERGY_FUNCTIONAL HARRIS + HARRIS_BASIS HARRIS + &RESPONSE_SOLVER + !EPS 1.0E-6 + !EPS_FILTER 1.0E-8 + METHOD AO_ORTHO + PRECONDITIONER MULTI_LEVEL + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &END XC &END ENERGY_CORRECTION - &KG_METHOD TNADD_METHOD EMBEDDING &XC &XC_FUNCTIONAL - &KE_GGA + &KE_GGA FUNCTIONAL PBE - &END - &END + &END KE_GGA + &END XC_FUNCTIONAL &END XC &END KG_METHOD - + &MGRID + CUTOFF 50 + REL_CUTOFF 20 + &END MGRID + &QS + EPS_DEFAULT 1.0E-10 + EPS_KG_ORB 1.0E-6 + KG_METHOD + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-5 MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC &XC_FUNCTIONAL &PBE - &END - &END + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &STRESS_TENSOR + COMPONENTS + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 @@ -86,18 +85,18 @@ H 2.000000 -2.500000 0.000000 H2 &END COORD &KIND H - BASIS_SET SZV-GTH - BASIS_SET HARRIS SZV-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET SZV-GTH + BASIS_SET HARRIS SZV-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET SZV-GTH - BASIS_SET HARRIS SZV-GTH - POTENTIAL GTH-PBE-q6 + BASIS_SET SZV-GTH + BASIS_SET HARRIS SZV-GTH + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ec/H2_H2O_KSKGeH_AO_grad.inp b/tests/QS/regtest-ec/H2_H2O_KSKGeH_AO_grad.inp index 5f27f6cb58..aeb2c14090 100644 --- a/tests/QS/regtest-ec/H2_H2O_KSKGeH_AO_grad.inp +++ b/tests/QS/regtest-ec/H2_H2O_KSKGeH_AO_grad.inp @@ -1,72 +1,70 @@ &GLOBAL - PROJECT H2_H2O_KSKGeH_AO_grad.inp PRINT_LEVEL LOW + PROJECT H2_H2O_KSKGeH_AO_grad.inp RUN_TYPE ENERGY_FORCE &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PRINT - &FORCES - &END FORCES - &END &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 200 - REL_CUTOFF 20 - &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-10 - EPS_KG_ORB 1.0E-6 - KG_METHOD - &END QS - - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL HARRIS - HARRIS_BASIS HARRIS - ALGORITHM TRS4 - EPS_DEFAULT 1.E-5 - EPS_FILTER 1.E-6 - &RESPONSE_SOLVER - METHOD AO_ORTHO - PRECONDITIONER MULTI_LEVEL - EPS 1.0E-5 - EPS_FILTER 1.0E-6 - &END - &XC - &XC_FUNCTIONAL BLYP - &END - &END XC + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &ENERGY_CORRECTION + ALGORITHM TRS4 + ENERGY_FUNCTIONAL HARRIS + EPS_DEFAULT 1.E-5 + EPS_FILTER 1.E-6 + HARRIS_BASIS HARRIS + &RESPONSE_SOLVER + EPS 1.0E-5 + EPS_FILTER 1.0E-6 + METHOD AO_ORTHO + PRECONDITIONER MULTI_LEVEL + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &END XC &END ENERGY_CORRECTION - &KG_METHOD TNADD_METHOD EMBEDDING &XC &XC_FUNCTIONAL - &KE_GGA + &KE_GGA FUNCTIONAL PBE - &END - &END + &END KE_GGA + &END XC_FUNCTIONAL &END XC &END KG_METHOD - + &MGRID + CUTOFF 200 + REL_CUTOFF 20 + &END MGRID + &QS + EPS_DEFAULT 1.0E-10 + EPS_KG_ORB 1.0E-6 + KG_METHOD + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-5 MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC &XC_FUNCTIONAL &PBE - &END - &END + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 @@ -79,18 +77,18 @@ H 2.000000 -2.500000 0.000000 H2 &END COORD &KIND H - BASIS_SET SZV-GTH - BASIS_SET HARRIS SZV-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET SZV-GTH + BASIS_SET HARRIS SZV-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET SZV-GTH - BASIS_SET HARRIS SZV-GTH - POTENTIAL GTH-PBE-q6 + BASIS_SET SZV-GTH + BASIS_SET HARRIS SZV-GTH + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ec/H2_H2O_KSKGeH_MO_an.inp b/tests/QS/regtest-ec/H2_H2O_KSKGeH_MO_an.inp index df1120f2da..af7e48540f 100644 --- a/tests/QS/regtest-ec/H2_H2O_KSKGeH_MO_an.inp +++ b/tests/QS/regtest-ec/H2_H2O_KSKGeH_MO_an.inp @@ -1,81 +1,80 @@ &GLOBAL - PROJECT H2_H2O_KSKGeH_MO_an PRINT_LEVEL LOW + PROJECT H2_H2O_KSKGeH_MO_an RUN_TYPE CELL_OPT &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &MOTION &CELL_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END CELL_OPT &END MOTION + &FORCE_EVAL METHOD Quickstep - STRESS_TENSOR ANALYTICAL - &PRINT - &FORCES - &END FORCES - &STRESS_TENSOR - COMPONENTS - &END STRESS_TENSOR - &END + STRESS_TENSOR ANALYTICAL &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 200 - REL_CUTOFF 20 - &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-10 - EPS_KG_ORB 1.0E-6 - KG_METHOD - &END QS - - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL HARRIS - HARRIS_BASIS HARRIS - ALGORITHM TRS4 - EPS_DEFAULT 1.E-5 - EPS_FILTER 1.E-6 - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - EPS 1.E-5 - EPS_FILTER 1.E-6 - &END - &XC - &XC_FUNCTIONAL BLYP - &END - &END XC + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &ENERGY_CORRECTION + ALGORITHM TRS4 + ENERGY_FUNCTIONAL HARRIS + EPS_DEFAULT 1.E-5 + EPS_FILTER 1.E-6 + HARRIS_BASIS HARRIS + &RESPONSE_SOLVER + EPS 1.E-5 + EPS_FILTER 1.E-6 + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &END XC &END ENERGY_CORRECTION - &KG_METHOD TNADD_METHOD EMBEDDING &XC &XC_FUNCTIONAL &KE_GGA FUNCTIONAL PBE - &END - &END + &END KE_GGA + &END XC_FUNCTIONAL &END XC &END KG_METHOD - + &MGRID + CUTOFF 200 + REL_CUTOFF 20 + &END MGRID + &QS + EPS_DEFAULT 1.0E-10 + EPS_KG_ORB 1.0E-6 + KG_METHOD + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-5 MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC &XC_FUNCTIONAL &PADE - &END - &END + &END PADE + &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &STRESS_TENSOR + COMPONENTS + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 @@ -88,18 +87,18 @@ H 2.000000 -2.500000 0.000000 H2 &END COORD &KIND H - BASIS_SET DZVP-GTH - BASIS_SET HARRIS DZVP-GTH - POTENTIAL GTH-PADE-q1 + BASIS_SET DZVP-GTH + BASIS_SET HARRIS DZVP-GTH + POTENTIAL GTH-PADE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET HARRIS DZVP-GTH - POTENTIAL GTH-PADE-q6 + BASIS_SET DZVP-GTH + BASIS_SET HARRIS DZVP-GTH + POTENTIAL GTH-PADE-q6 &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ec/H2_H2O_KSKGeH_MO_grad.inp b/tests/QS/regtest-ec/H2_H2O_KSKGeH_MO_grad.inp index 650bdfcdae..83af61fd59 100644 --- a/tests/QS/regtest-ec/H2_H2O_KSKGeH_MO_grad.inp +++ b/tests/QS/regtest-ec/H2_H2O_KSKGeH_MO_grad.inp @@ -1,72 +1,70 @@ &GLOBAL - PROJECT H2_H2O_KSKGeH_MO_grad PRINT_LEVEL LOW + PROJECT H2_H2O_KSKGeH_MO_grad RUN_TYPE ENERGY_FORCE &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PRINT - &FORCES - &END FORCES - &END &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 200 - REL_CUTOFF 20 - &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-10 - EPS_KG_ORB 1.0E-6 - KG_METHOD - &END QS - - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL HARRIS - HARRIS_BASIS HARRIS - ALGORITHM TRS4 - EPS_DEFAULT 1.E-5 - EPS_FILTER 1.E-6 - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - EPS 1.E-5 - EPS_FILTER 1.E-6 - &END - &XC - &XC_FUNCTIONAL BLYP - &END - &END XC + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &ENERGY_CORRECTION + ALGORITHM TRS4 + ENERGY_FUNCTIONAL HARRIS + EPS_DEFAULT 1.E-5 + EPS_FILTER 1.E-6 + HARRIS_BASIS HARRIS + &RESPONSE_SOLVER + EPS 1.E-5 + EPS_FILTER 1.E-6 + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &END XC &END ENERGY_CORRECTION - &KG_METHOD TNADD_METHOD EMBEDDING &XC &XC_FUNCTIONAL &KE_GGA FUNCTIONAL PBE - &END - &END + &END KE_GGA + &END XC_FUNCTIONAL &END XC &END KG_METHOD - + &MGRID + CUTOFF 200 + REL_CUTOFF 20 + &END MGRID + &QS + EPS_DEFAULT 1.0E-10 + EPS_KG_ORB 1.0E-6 + KG_METHOD + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-5 MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC &XC_FUNCTIONAL &PADE - &END - &END + &END PADE + &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 @@ -79,18 +77,18 @@ H 2.000000 -2.500000 0.000000 H2 &END COORD &KIND H - BASIS_SET SZV-GTH - BASIS_SET HARRIS SZV-GTH - POTENTIAL GTH-PADE-q1 + BASIS_SET SZV-GTH + BASIS_SET HARRIS SZV-GTH + POTENTIAL GTH-PADE-q1 &END KIND &KIND O - BASIS_SET SZV-GTH - BASIS_SET HARRIS SZV-GTH - POTENTIAL GTH-PADE-q6 + BASIS_SET SZV-GTH + BASIS_SET HARRIS SZV-GTH + POTENTIAL GTH-PADE-q6 &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ec/H2_H2O_LSKGaH_AO_an.inp b/tests/QS/regtest-ec/H2_H2O_LSKGaH_AO_an.inp index 6259120db3..577b00038a 100644 --- a/tests/QS/regtest-ec/H2_H2O_LSKGaH_AO_an.inp +++ b/tests/QS/regtest-ec/H2_H2O_LSKGaH_AO_an.inp @@ -1,73 +1,72 @@ &GLOBAL - PROJECT H2_H2O_LSKGaH_AO_an PRINT_LEVEL LOW + PROJECT H2_H2O_LSKGaH_AO_an RUN_TYPE CELL_OPT &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &MOTION &CELL_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END CELL_OPT &END MOTION + &FORCE_EVAL METHOD Quickstep - STRESS_TENSOR ANALYTICAL - &PRINT - &FORCES - &END FORCES - &STRESS_TENSOR - COMPONENTS - &END STRESS_TENSOR - &END + STRESS_TENSOR ANALYTICAL &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME KG_POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME KG_POTENTIAL + &ENERGY_CORRECTION + ALGORITHM TRS4 + ENERGY_FUNCTIONAL HARRIS + HARRIS_BASIS HARRIS + &RESPONSE_SOLVER + METHOD AO_ORTHO + PRECONDITIONER MULTI_LEVEL + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL + &PBE + &END PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION + &KG_METHOD + TNADD_METHOD ATOMIC + &END KG_METHOD &MGRID - CUTOFF 50 - REL_CUTOFF 20 + CUTOFF 50 + REL_CUTOFF 20 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-10 EPS_KG_ORB 1.0E-6 KG_METHOD LS_SCF + METHOD GPW &END QS - - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL HARRIS - HARRIS_BASIS HARRIS - ALGORITHM TRS4 - &RESPONSE_SOLVER - METHOD AO_ORTHO - PRECONDITIONER MULTI_LEVEL - &END - &XC - &XC_FUNCTIONAL - &PBE - &END - &END - &END XC - &END ENERGY_CORRECTION - - &KG_METHOD - TNADD_METHOD ATOMIC - &END KG_METHOD - &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-5 MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC &XC_FUNCTIONAL &PADE - &END - &END + &END PADE + &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &STRESS_TENSOR + COMPONENTS + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 @@ -80,20 +79,20 @@ H 2.000000 -2.500000 0.000000 H2 &END COORD &KIND H - BASIS_SET SZV-GTH - BASIS_SET HARRIS SZV-GTH - POTENTIAL GTH-PADE-q1 + BASIS_SET SZV-GTH + BASIS_SET HARRIS SZV-GTH KG_POTENTIAL TNADD-PBE + POTENTIAL GTH-PADE-q1 &END KIND &KIND O - BASIS_SET SZV-GTH - BASIS_SET HARRIS SZV-GTH - POTENTIAL GTH-PADE-q6 + BASIS_SET SZV-GTH + BASIS_SET HARRIS SZV-GTH KG_POTENTIAL TNADD-PBE + POTENTIAL GTH-PADE-q6 &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ec/H2_H2O_LSKGaH_AO_grad.inp b/tests/QS/regtest-ec/H2_H2O_LSKGaH_AO_grad.inp index 9aece79b24..b13e2c809e 100644 --- a/tests/QS/regtest-ec/H2_H2O_LSKGaH_AO_grad.inp +++ b/tests/QS/regtest-ec/H2_H2O_LSKGaH_AO_grad.inp @@ -1,65 +1,63 @@ &GLOBAL - PROJECT H2_H2O_LSKGaH_AO_grad PRINT_LEVEL LOW + PROJECT H2_H2O_LSKGaH_AO_grad RUN_TYPE ENERGY_FORCE &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep - STRESS_TENSOR ANALYTICAL - &PRINT - &FORCES - &END FORCES - &END + STRESS_TENSOR ANALYTICAL &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME KG_POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME KG_POTENTIAL + &ENERGY_CORRECTION + ALGORITHM TRS4 + ENERGY_FUNCTIONAL HARRIS + HARRIS_BASIS HARRIS + &RESPONSE_SOLVER + METHOD AO_ORTHO + PRECONDITIONER MULTI_LEVEL + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL + &PBE + &END PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION + &KG_METHOD + TNADD_METHOD ATOMIC + &END KG_METHOD &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-10 EPS_KG_ORB 1.0E-6 KG_METHOD - ! LS_SCF + METHOD GPW + ! LS_SCF &END QS - - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL HARRIS - HARRIS_BASIS HARRIS - ALGORITHM TRS4 - &RESPONSE_SOLVER - METHOD AO_ORTHO - PRECONDITIONER MULTI_LEVEL - &END - &XC - &XC_FUNCTIONAL - &PBE - &END - &END - &END XC - &END ENERGY_CORRECTION - - &KG_METHOD - TNADD_METHOD ATOMIC - &END KG_METHOD - &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-5 MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC &XC_FUNCTIONAL &PADE - &END - &END + &END PADE + &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 @@ -72,20 +70,20 @@ H 2.000000 -2.500000 0.000000 H2 &END COORD &KIND H - BASIS_SET SZV-GTH - BASIS_SET HARRIS SZV-GTH - POTENTIAL GTH-PADE-q1 + BASIS_SET SZV-GTH + BASIS_SET HARRIS SZV-GTH KG_POTENTIAL TNADD-PBE + POTENTIAL GTH-PADE-q1 &END KIND &KIND O - BASIS_SET SZV-GTH - BASIS_SET HARRIS SZV-GTH - POTENTIAL GTH-PADE-q6 + BASIS_SET SZV-GTH + BASIS_SET HARRIS SZV-GTH KG_POTENTIAL TNADD-PBE + POTENTIAL GTH-PADE-q6 &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ec/H2_H2O_LSKGaH_MO_an.inp b/tests/QS/regtest-ec/H2_H2O_LSKGaH_MO_an.inp index 49cbcf0ae1..c2fa535444 100644 --- a/tests/QS/regtest-ec/H2_H2O_LSKGaH_MO_an.inp +++ b/tests/QS/regtest-ec/H2_H2O_LSKGaH_MO_an.inp @@ -1,77 +1,76 @@ &GLOBAL - PROJECT H2_H2O_LSKGaH_MO_an PRINT_LEVEL LOW + PROJECT H2_H2O_LSKGaH_MO_an RUN_TYPE CELL_OPT &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &MOTION &CELL_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END CELL_OPT &END MOTION + &FORCE_EVAL METHOD Quickstep - STRESS_TENSOR ANALYTICAL - &PRINT - &FORCES - &END FORCES - &STRESS_TENSOR - COMPONENTS - &END STRESS_TENSOR - &END + STRESS_TENSOR ANALYTICAL &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME KG_POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME KG_POTENTIAL + &ENERGY_CORRECTION + ALGORITHM TRS4 + ENERGY_FUNCTIONAL HARRIS + EPS_DEFAULT 1.E-5 + EPS_FILTER 1.E-8 + HARRIS_BASIS HARRIS + &RESPONSE_SOLVER + EPS 1.E-5 + EPS_FILTER 1.E-8 + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL + &PBE + &END PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION + &KG_METHOD + TNADD_METHOD ATOMIC + &END KG_METHOD &MGRID - CUTOFF 50 - REL_CUTOFF 20 + CUTOFF 50 + REL_CUTOFF 20 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-10 EPS_KG_ORB 1.0E-6 KG_METHOD LS_SCF + METHOD GPW &END QS - - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL HARRIS - HARRIS_BASIS HARRIS - ALGORITHM TRS4 - EPS_DEFAULT 1.E-5 - EPS_FILTER 1.E-8 - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - EPS 1.E-5 - EPS_FILTER 1.E-8 - &END - &XC - &XC_FUNCTIONAL - &PBE - &END - &END - &END XC - &END ENERGY_CORRECTION - - &KG_METHOD - TNADD_METHOD ATOMIC - &END KG_METHOD - &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-5 MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC &XC_FUNCTIONAL &PADE - &END - &END + &END PADE + &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &STRESS_TENSOR + COMPONENTS + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 @@ -84,20 +83,20 @@ H 2.000000 -2.500000 0.000000 H2 &END COORD &KIND H - BASIS_SET SZV-GTH - BASIS_SET HARRIS SZV-GTH - POTENTIAL GTH-PADE-q1 + BASIS_SET SZV-GTH + BASIS_SET HARRIS SZV-GTH KG_POTENTIAL TNADD-PBE + POTENTIAL GTH-PADE-q1 &END KIND &KIND O - BASIS_SET SZV-GTH - BASIS_SET HARRIS SZV-GTH - POTENTIAL GTH-PADE-q6 + BASIS_SET SZV-GTH + BASIS_SET HARRIS SZV-GTH KG_POTENTIAL TNADD-PBE + POTENTIAL GTH-PADE-q6 &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ec/H2_H2O_LSKGaH_MO_grad.inp b/tests/QS/regtest-ec/H2_H2O_LSKGaH_MO_grad.inp index 55728d070a..660b5ffddf 100644 --- a/tests/QS/regtest-ec/H2_H2O_LSKGaH_MO_grad.inp +++ b/tests/QS/regtest-ec/H2_H2O_LSKGaH_MO_grad.inp @@ -1,71 +1,69 @@ &GLOBAL - PROJECT H2_H2O_LSKGaH_MO_grad PRINT_LEVEL LOW + PROJECT H2_H2O_LSKGaH_MO_grad RUN_TYPE ENERGY_FORCE &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PRINT - &FORCES - &END FORCES - &STRESS_TENSOR - COMPONENTS - &END STRESS_TENSOR - &END &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME KG_POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME KG_POTENTIAL + &ENERGY_CORRECTION + ALGORITHM TRS4 + ENERGY_FUNCTIONAL HARRIS + EPS_DEFAULT 1.E-5 + EPS_FILTER 1.E-8 + HARRIS_BASIS HARRIS + &RESPONSE_SOLVER + EPS 1.E-5 + EPS_FILTER 1.E-8 + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL + &PBE + &END PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION + &KG_METHOD + TNADD_METHOD ATOMIC + &END KG_METHOD &MGRID CUTOFF 100 - REL_CUTOFF 20 + REL_CUTOFF 20 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-10 EPS_KG_ORB 1.0E-6 KG_METHOD LS_SCF + METHOD GPW &END QS - - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL HARRIS - HARRIS_BASIS HARRIS - ALGORITHM TRS4 - EPS_DEFAULT 1.E-5 - EPS_FILTER 1.E-8 - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - EPS 1.E-5 - EPS_FILTER 1.E-8 - &END - &XC - &XC_FUNCTIONAL - &PBE - &END - &END - &END XC - &END ENERGY_CORRECTION - - &KG_METHOD - TNADD_METHOD ATOMIC - &END KG_METHOD - &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-5 MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC &XC_FUNCTIONAL &PADE - &END - &END + &END PADE + &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &STRESS_TENSOR + COMPONENTS + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 @@ -78,20 +76,20 @@ H 2.000000 -2.500000 0.000000 H2 &END COORD &KIND H - BASIS_SET SZV-GTH - BASIS_SET HARRIS SZV-GTH - POTENTIAL GTH-PADE-q1 + BASIS_SET SZV-GTH + BASIS_SET HARRIS SZV-GTH KG_POTENTIAL TNADD-PBE + POTENTIAL GTH-PADE-q1 &END KIND &KIND O - BASIS_SET SZV-GTH - BASIS_SET HARRIS SZV-GTH - POTENTIAL GTH-PADE-q6 + BASIS_SET SZV-GTH + BASIS_SET HARRIS SZV-GTH KG_POTENTIAL TNADD-PBE + POTENTIAL GTH-PADE-q6 &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ec/H2_H2O_ec.inp b/tests/QS/regtest-ec/H2_H2O_ec.inp index dc5b6fe15e..78d39f55f1 100644 --- a/tests/QS/regtest-ec/H2_H2O_ec.inp +++ b/tests/QS/regtest-ec/H2_H2O_ec.inp @@ -1,50 +1,56 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + HARRIS_BASIS HARRIS + &XC + &XC_FUNCTIONAL + &PBE + &END PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION + &KG_METHOD + &XC + &XC_FUNCTIONAL + &TF + &END TF + &END XC_FUNCTIONAL + &END XC + &END KG_METHOD + &LS_SCF + EPS_FILTER 1.0E-6 + EPS_SCF 1.0E-7 + MAX_SCF 40 + MU -0.1 + PURIFICATION_METHOD TRS4 + &END LS_SCF &MGRID CUTOFF 200 &END MGRID &QS EPS_DEFAULT 1.E-10 EPS_KG_ORB 1.0E-5 - LS_SCF KG_METHOD + LS_SCF &END QS - &LS_SCF - MAX_SCF 40 - EPS_FILTER 1.0E-6 - EPS_SCF 1.0E-7 - MU -0.1 - PURIFICATION_METHOD TRS4 - &END - &KG_METHOD - &XC - &XC_FUNCTIONAL - &TF - &END - &END - &END XC - &END KG_METHOD - &ENERGY_CORRECTION - HARRIS_BASIS HARRIS - &XC - &XC_FUNCTIONAL - &PBE - &END - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-5 SCF_GUESS ATOMIC - &END + &END SCF &XC &XC_FUNCTIONAL &PADE - &END - &END + &END PADE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -52,11 +58,11 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O - H 2.000000 2.500000 0.000000 H2 - H 2.000000 -2.500000 0.000000 H2 + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O + H 2.000000 2.500000 0.000000 H2 + H 2.000000 -2.500000 0.000000 H2 &END COORD &KIND H BASIS_SET ORB SZV-MOLOPT-GTH @@ -70,8 +76,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ec/H2_H2O_ecprim.inp b/tests/QS/regtest-ec/H2_H2O_ecprim.inp index c706062060..7bcba7c677 100644 --- a/tests/QS/regtest-ec/H2_H2O_ecprim.inp +++ b/tests/QS/regtest-ec/H2_H2O_ecprim.inp @@ -1,50 +1,56 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + HARRIS_BASIS PRIMITIVE + &XC + &XC_FUNCTIONAL + &PBE + &END PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION + &KG_METHOD + &XC + &XC_FUNCTIONAL + &TF + &END TF + &END XC_FUNCTIONAL + &END XC + &END KG_METHOD + &LS_SCF + EPS_FILTER 1.0E-6 + EPS_SCF 1.0E-7 + MAX_SCF 40 + MU -0.1 + PURIFICATION_METHOD TRS4 + &END LS_SCF &MGRID CUTOFF 200 &END MGRID &QS EPS_DEFAULT 1.E-14 EPS_KG_ORB 1.0E-5 - LS_SCF KG_METHOD + LS_SCF &END QS - &LS_SCF - MAX_SCF 40 - EPS_FILTER 1.0E-6 - EPS_SCF 1.0E-7 - MU -0.1 - PURIFICATION_METHOD TRS4 - &END - &KG_METHOD - &XC - &XC_FUNCTIONAL - &TF - &END - &END - &END XC - &END KG_METHOD - &ENERGY_CORRECTION - HARRIS_BASIS PRIMITIVE - &XC - &XC_FUNCTIONAL - &PBE - &END - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-5 SCF_GUESS ATOMIC - &END + &END SCF &XC &XC_FUNCTIONAL &PADE - &END - &END + &END PADE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -52,11 +58,11 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O - H 2.000000 2.500000 0.000000 H2 - H 2.000000 -2.500000 0.000000 H2 + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O + H 2.000000 2.500000 0.000000 H2 + H 2.000000 -2.500000 0.000000 H2 &END COORD &KIND H BASIS_SET ORB DZVP-GTH-PADE @@ -68,8 +74,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ec/HF2_ec_voronoi.inp b/tests/QS/regtest-ec/HF2_ec_voronoi.inp index ba412978a6..acc45ff981 100644 --- a/tests/QS/regtest-ec/HF2_ec_voronoi.inp +++ b/tests/QS/regtest-ec/HF2_ec_voronoi.inp @@ -1,45 +1,51 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT HF + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL HARRIS + HARRIS_BASIS ORBITAL + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &VORONOI + MOLECULAR_PROPERTIES + REFINEMENT_FACTOR 1 + SANITY_CHECK T + VERBOSE T + &END VORONOI + &END PRINT + &XC + &XC_FUNCTIONAL + &PBE + &END PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 400 &END MGRID &QS EPS_DEFAULT 1.E-14 &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL HARRIS - HARRIS_BASIS ORBITAL - &XC - &XC_FUNCTIONAL - &PBE - &END - &END - &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &VORONOI - SANITY_CHECK T - VERBOSE T - REFINEMENT_FACTOR 1 - MOLECULAR_PROPERTIES - &END - &END - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-7 SCF_GUESS ATOMIC - &END + &END SCF &XC &XC_FUNCTIONAL - &PADE - &END - &END + &PADE + &END PADE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -47,10 +53,10 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 HF - F 0.000000 0.000000 1.050000 HF - H 0.000000 3.000000 1.050000 HF - F 0.000000 3.000000 0.000000 HF + H 0.000000 0.000000 0.000000 HF + F 0.000000 0.000000 1.050000 HF + H 0.000000 3.000000 1.050000 HF + F 0.000000 3.000000 0.000000 HF &END COORD &KIND H BASIS_SET ORB DZVP-GTH-BLYP @@ -62,8 +68,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT HF - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ec/HF_ec_dipole.inp b/tests/QS/regtest-ec/HF_ec_dipole.inp index e3af5627be..0ac4c35aab 100644 --- a/tests/QS/regtest-ec/HF_ec_dipole.inp +++ b/tests/QS/regtest-ec/HF_ec_dipole.inp @@ -1,39 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT HF + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL HARRIS + HARRIS_BASIS ORBITAL + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &XC + &XC_FUNCTIONAL + &PBE + &END PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 400 &END MGRID &QS EPS_DEFAULT 1.E-14 &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL HARRIS - HARRIS_BASIS ORBITAL - &XC - &XC_FUNCTIONAL - &PBE - &END - &END - &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-7 SCF_GUESS ATOMIC - &END + &END SCF &XC &XC_FUNCTIONAL - &PADE - &END - &END + &PADE + &END PADE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -41,8 +47,8 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 - F 0.000000 0.000000 1.050000 + H 0.000000 0.000000 0.000000 + F 0.000000 0.000000 1.050000 &END COORD &KIND H BASIS_SET ORB DZVP-GTH-BLYP @@ -54,8 +60,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT HF - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ec/HF_ec_field.inp b/tests/QS/regtest-ec/HF_ec_field.inp index 48f09a711d..06ffa08c67 100644 --- a/tests/QS/regtest-ec/HF_ec_field.inp +++ b/tests/QS/regtest-ec/HF_ec_field.inp @@ -1,43 +1,49 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT HF + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - &EFIELD - INTENSITY 0.001 - POLARISATION 0.0 0.0 1.0 - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &EFIELD + INTENSITY 0.001 + POLARISATION 0.0 0.0 1.0 + &END EFIELD + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL HARRIS + HARRIS_BASIS ORBITAL + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &XC + &XC_FUNCTIONAL + &PBE + &END PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 400 &END MGRID &QS EPS_DEFAULT 1.E-14 &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL HARRIS - HARRIS_BASIS ORBITAL - &XC - &XC_FUNCTIONAL - &PBE - &END - &END - &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-7 SCF_GUESS ATOMIC - &END + &END SCF &XC &XC_FUNCTIONAL - &PADE - &END - &END + &PADE + &END PADE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -45,8 +51,8 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 - F 0.000000 0.000000 1.050000 + H 0.000000 0.000000 0.000000 + F 0.000000 0.000000 1.050000 &END COORD &KIND H BASIS_SET ORB DZVP-GTH-BLYP @@ -58,8 +64,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT HF - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ec/HF_ec_voronoi.inp b/tests/QS/regtest-ec/HF_ec_voronoi.inp index a602e83192..edee65d79a 100644 --- a/tests/QS/regtest-ec/HF_ec_voronoi.inp +++ b/tests/QS/regtest-ec/HF_ec_voronoi.inp @@ -1,44 +1,50 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT HF + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ENERGY_FUNCTIONAL HARRIS + HARRIS_BASIS ORBITAL + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &VORONOI + REFINEMENT_FACTOR 1 + SANITY_CHECK T + VERBOSE T + &END VORONOI + &END PRINT + &XC + &XC_FUNCTIONAL + &PBE + &END PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 400 &END MGRID &QS EPS_DEFAULT 1.E-14 &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL HARRIS - HARRIS_BASIS ORBITAL - &XC - &XC_FUNCTIONAL - &PBE - &END - &END - &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &VORONOI - SANITY_CHECK T - VERBOSE T - REFINEMENT_FACTOR 1 - &END - &END - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-7 SCF_GUESS ATOMIC - &END + &END SCF &XC &XC_FUNCTIONAL - &PADE - &END - &END + &PADE + &END PADE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -46,8 +52,8 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 - F 0.000000 0.000000 1.050000 + H 0.000000 0.000000 0.000000 + F 0.000000 0.000000 1.050000 &END COORD &KIND H BASIS_SET ORB DZVP-GTH-BLYP @@ -59,8 +65,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT HF - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ec/N2_ec-hfx-admm.inp b/tests/QS/regtest-ec/N2_ec-hfx-admm.inp index f308007c06..4b2ef92947 100644 --- a/tests/QS/regtest-ec/N2_ec-hfx-admm.inp +++ b/tests/QS/regtest-ec/N2_ec-hfx-admm.inp @@ -1,57 +1,69 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - &PRINT - &DERIVATIVES - &END - &END BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 200 - &END MGRID - &QS - EPS_DEFAULT 1.E-10 - &END QS &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC NONE EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &ENERGY_CORRECTION ENERGY_FUNCTIONAL HARRIS HARRIS_BASIS ORBITAL &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER &XC &XC_FUNCTIONAL - &PADE - &END - &END + &PADE + &END PADE + &END XC_FUNCTIONAL &END XC &END ENERGY_CORRECTION + &MGRID + CUTOFF 200 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &PRINT + &DERIVATIVES + &END DERIVATIVES + &END PRINT + &QS + EPS_DEFAULT 1.E-10 + &END QS &SCF EPS_SCF 1.0E-6 SCF_GUESS ATOMIC - &END + &END SCF &XC - &XC_FUNCTIONAL NONE - &END - &HF - FRACTION 1.0 - &SCREENING - EPS_SCHWARZ 1.0E-10 - &END - &END + &HF + FRACTION 1.0 + &SCREENING + EPS_SCHWARZ 1.0E-10 + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT &SUBSYS &CELL @@ -59,8 +71,8 @@ PERIODIC NONE &END CELL &COORD - N 0.000000 0.000000 0.650000 - N 0.000000 0.000000 -0.650000 + N 0.000000 0.000000 0.650000 + N 0.000000 0.000000 -0.650000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH-BLYP @@ -69,14 +81,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END - diff --git a/tests/QS/regtest-ec/N2_ec-hfx.inp b/tests/QS/regtest-ec/N2_ec-hfx.inp index 89b74fcafc..b631cc758c 100644 --- a/tests/QS/regtest-ec/N2_ec-hfx.inp +++ b/tests/QS/regtest-ec/N2_ec-hfx.inp @@ -1,45 +1,65 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + ## RUN_TYPE DEBUG + RUN_TYPE ENERGY_FORCE +&END GLOBAL + +&DEBUG + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + DX 0.001 + STOP_ON_MISMATCH T +&END DEBUG + +&MOTION + &GEO_OPT + MAX_ITER 3 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - &PRINT - &DERIVATIVES - &END - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 400 - &END MGRID - &QS - EPS_DEFAULT 1.E-14 - &END QS &ENERGY_CORRECTION ENERGY_FUNCTIONAL HARRIS HARRIS_BASIS ORBITAL &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER &XC &XC_FUNCTIONAL - &PADE - &END - &END + &PADE + &END PADE + &END XC_FUNCTIONAL &END XC &END ENERGY_CORRECTION + &MGRID + CUTOFF 400 + &END MGRID + &PRINT + &DERIVATIVES + &END DERIVATIVES + &END PRINT + &QS + EPS_DEFAULT 1.E-14 + &END QS &SCF EPS_SCF 1.0E-8 SCF_GUESS ATOMIC - &END + &END SCF &XC - &XC_FUNCTIONAL NONE - &END - &HF - FRACTION 1.0 - &SCREENING - EPS_SCHWARZ 1.0E-14 - &END - &END + &HF + FRACTION 1.0 + &SCREENING + EPS_SCHWARZ 1.0E-14 + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -48,8 +68,8 @@ PERIODIC NONE &END CELL &COORD - N 0.000000 0.000000 0.650000 - N 0.000000 0.000000 -0.650000 + N 0.000000 0.000000 0.650000 + N 0.000000 0.000000 -0.650000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH-BLYP @@ -57,21 +77,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 -## RUN_TYPE DEBUG - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 3 - &END -&END -&DEBUG - DEBUG_FORCES T - DEBUG_STRESS_TENSOR F - STOP_ON_MISMATCH T - DX 0.001 -&END - diff --git a/tests/QS/regtest-ec/N2_ec.inp b/tests/QS/regtest-ec/N2_ec.inp index 9085d4c11c..5dbc4b4813 100644 --- a/tests/QS/regtest-ec/N2_ec.inp +++ b/tests/QS/regtest-ec/N2_ec.inp @@ -1,41 +1,55 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2 + ## RUN_TYPE DEBUG + RUN_TYPE ENERGY_FORCE +&END GLOBAL + +&DEBUG + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + DX 0.001 + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL METHOD Quickstep &DFT - &PRINT - &DERIVATIVES - &END - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 250 - &END MGRID - &QS - EPS_DEFAULT 1.E-10 - &END QS &ENERGY_CORRECTION ENERGY_FUNCTIONAL HARRIS HARRIS_BASIS ORBITAL &RESPONSE_SOLVER METHOD MO_SOLVER PRECONDITIONER FULL_SINGLE_INVERSE - &END + &END RESPONSE_SOLVER &XC &XC_FUNCTIONAL - &PBE - &END - &END + &PBE + &END PBE + &END XC_FUNCTIONAL &END XC &END ENERGY_CORRECTION + &MGRID + CUTOFF 250 + &END MGRID + &PRINT + &DERIVATIVES + &END DERIVATIVES + &END PRINT + &QS + EPS_DEFAULT 1.E-10 + &END QS &SCF EPS_SCF 1.0E-7 SCF_GUESS ATOMIC - &END + &END SCF &XC &XC_FUNCTIONAL - &PADE - &END - &END + &PADE + &END PADE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -43,8 +57,8 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - N 0.000000 0.000000 0.650000 - N 0.000000 0.000000 -0.650000 + N 0.000000 0.000000 0.650000 + N 0.000000 0.000000 -0.650000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH-BLYP @@ -53,15 +67,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2 -## RUN_TYPE DEBUG - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW -&END GLOBAL -&DEBUG - DEBUG_FORCES T - DEBUG_STRESS_TENSOR F - STOP_ON_MISMATCH T - DX 0.001 -&END diff --git a/tests/QS/regtest-ec/N2_ec_tc2.inp b/tests/QS/regtest-ec/N2_ec_tc2.inp index 5d4629fede..420fcb5c27 100644 --- a/tests/QS/regtest-ec/N2_ec_tc2.inp +++ b/tests/QS/regtest-ec/N2_ec_tc2.inp @@ -1,36 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N2_ec_tc2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &ENERGY_CORRECTION + ALGORITHM TC2 + ENERGY_FUNCTIONAL HARRIS + EPS_DEFAULT 1.E-5 + EPS_FILTER 1.E-8 + HARRIS_BASIS HARRIS + &XC + &XC_FUNCTIONAL + &PBE + &END PBE + &END XC_FUNCTIONAL + &END XC + &END ENERGY_CORRECTION &MGRID CUTOFF 200 &END MGRID &QS EPS_DEFAULT 1.E-12 &END QS - &ENERGY_CORRECTION - ENERGY_FUNCTIONAL HARRIS - HARRIS_BASIS HARRIS - ALGORITHM TC2 - EPS_DEFAULT 1.E-5 - EPS_FILTER 1.E-8 - &XC - &XC_FUNCTIONAL - &PBE - &END - &END - &END XC - &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-8 SCF_GUESS ATOMIC - &END + &END SCF &XC &XC_FUNCTIONAL - &PADE - &END - &END + &PADE + &END PADE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -38,8 +44,8 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - N 0.000000 0.000000 0.650000 - N 0.000000 0.000000 -0.650000 + N 0.000000 0.000000 0.650000 + N 0.000000 0.000000 -0.650000 &END COORD &KIND N BASIS_SET ORB SZV-MOLOPT-GTH @@ -48,8 +54,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N2_ec_tc2 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ec/harris.inp b/tests/QS/regtest-ec/harris.inp index 0baf40ba35..bdffb23b85 100644 --- a/tests/QS/regtest-ec/harris.inp +++ b/tests/QS/regtest-ec/harris.inp @@ -1,62 +1,72 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT harris + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_DIPOLE_DIRS Z + DEBUG_DIPOLE .TRUE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. +&END DEBUG + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 300 - &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.E-12 - &END QS &EFIELD - &END + &END EFIELD &ENERGY_CORRECTION ENERGY_FUNCTIONAL HARRIS HARRIS_BASIS ORBITAL - &RESPONSE_SOLVER - METHOD MO_SOLVER - PRECONDITIONER FULL_SINGLE_INVERSE - &END - &XC - &XC_FUNCTIONAL PBE - &END - &END XC &PRINT &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &RESPONSE_SOLVER + METHOD MO_SOLVER + PRECONDITIONER FULL_SINGLE_INVERSE + &END RESPONSE_SOLVER + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC &END ENERGY_CORRECTION + &MGRID + CUTOFF 300 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + EPS_DEFAULT 1.E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-7 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL PADE - &END + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT &SUBSYS &CELL - PERIODIC NONE ABC 5.0 5.0 5.0 + PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -65,18 +75,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT harris - RUN_TYPE DEBUG - PRINT_LEVEL LOW -&END GLOBAL -&DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .TRUE. - DEBUG_POLARIZABILITY .FALSE. - CHECK_DIPOLE_DIRS Z -&END - diff --git a/tests/QS/regtest-ecp/ICl_lanl2dz_gpw.inp b/tests/QS/regtest-ecp/ICl_lanl2dz_gpw.inp index 1d69761ad4..866e466d29 100644 --- a/tests/QS/regtest-ecp/ICl_lanl2dz_gpw.inp +++ b/tests/QS/regtest-ecp/ICl_lanl2dz_gpw.inp @@ -7,24 +7,24 @@ &DFT BASIS_SET_FILE_NAME ./ECP_BASIS_POT POTENTIAL_FILE_NAME ./ECP_BASIS_POT + &MGRID + CUTOFF 400 + NGRIDS 5 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + PSOLVER WAVELET + &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-12 + METHOD GPW &END QS &SCF IGNORE_CONVERGENCE_FAILURE MAX_SCF 5 SCF_GUESS ATOMIC - &END - &MGRID - CUTOFF 400 - REL_CUTOFF 40 - NGRIDS 5 - &END - &POISSON - PERIODIC NONE - PSOLVER WAVELET - &END + &END SCF &XC &XC_FUNCTIONAL LDA &END XC_FUNCTIONAL @@ -32,17 +32,13 @@ &END DFT &SUBSYS &CELL - ABC 10.0 10.0 10.0 + ABC 10.0 10.0 10.0 PERIODIC NONE &END CELL &COORD Cl 0.00000 0.00000 0.00000 I 0.00000 0.00000 2.49000 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND I BASIS_SET LANL2DZ POTENTIAL ECP LANL2DZ_ECP @@ -51,5 +47,9 @@ BASIS_SET LANL2DZ POTENTIAL ECP LANL2DZ_ECP &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ecp/Rn_stuttgart_gapw.inp b/tests/QS/regtest-ecp/Rn_stuttgart_gapw.inp index 37d8a3c48c..8a480235e4 100644 --- a/tests/QS/regtest-ecp/Rn_stuttgart_gapw.inp +++ b/tests/QS/regtest-ecp/Rn_stuttgart_gapw.inp @@ -7,20 +7,20 @@ &DFT BASIS_SET_FILE_NAME ./ECP_BASIS_POT POTENTIAL_FILE_NAME ./ECP_BASIS_POT + &MGRID + CUTOFF 400 + NGRIDS 5 + REL_CUTOFF 40 + &END MGRID &QS - METHOD GAPW EPS_DEFAULT 1.0E-12 + METHOD GAPW &END QS &SCF IGNORE_CONVERGENCE_FAILURE MAX_SCF 5 SCF_GUESS ATOMIC - &END - &MGRID - CUTOFF 400 - REL_CUTOFF 40 - NGRIDS 5 - &END + &END SCF &XC &XC_FUNCTIONAL LDA &END XC_FUNCTIONAL @@ -28,7 +28,7 @@ &END DFT &SUBSYS &CELL - ABC 5.0 5.0 10.0 + ABC 5.0 5.0 10.0 &END CELL &COORD Rn 0.00000 0.00000 0.00000 diff --git a/tests/QS/regtest-ecp/SbH3_def2_gapw.inp b/tests/QS/regtest-ecp/SbH3_def2_gapw.inp index bd913d0007..5f0f15816a 100644 --- a/tests/QS/regtest-ecp/SbH3_def2_gapw.inp +++ b/tests/QS/regtest-ecp/SbH3_def2_gapw.inp @@ -7,24 +7,24 @@ &DFT BASIS_SET_FILE_NAME ./ECP_BASIS_POT POTENTIAL_FILE_NAME ./ECP_BASIS_POT + &MGRID + CUTOFF 400 + NGRIDS 5 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + PSOLVER WAVELET + &END POISSON &QS - METHOD GAPW EPS_DEFAULT 1.0E-12 + METHOD GAPW &END QS &SCF IGNORE_CONVERGENCE_FAILURE MAX_SCF 5 SCF_GUESS ATOMIC - &END - &MGRID - CUTOFF 400 - REL_CUTOFF 40 - NGRIDS 5 - &END - &POISSON - PERIODIC NONE - PSOLVER WAVELET - &END + &END SCF &XC &XC_FUNCTIONAL LDA &END XC_FUNCTIONAL @@ -32,7 +32,7 @@ &END DFT &SUBSYS &CELL - ABC 10.0 10.0 10.0 + ABC 10.0 10.0 10.0 PERIODIC NONE &END CELL &COORD @@ -41,10 +41,6 @@ H -1.2017170000 -0.9295890000 0.3391280000 H 0.2017170000 -0.9295890000 0.3391280000 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND Sb BASIS_SET def2-SVP POTENTIAL ECP def2-SVP_ECP @@ -53,5 +49,9 @@ BASIS_SET def2-SVP POTENTIAL ALL &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ed/2H2O_eda.inp b/tests/QS/regtest-ed/2H2O_eda.inp index 23286e3cef..60488c8097 100644 --- a/tests/QS/regtest-ed/2H2O_eda.inp +++ b/tests/QS/regtest-ed/2H2O_eda.inp @@ -1,58 +1,59 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT wdim + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &ATOMIC - ENERGY T - &END - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID + &PRINT + &ENERGY_DECOMPOSITION_ANALYSIS + &END ENERGY_DECOMPOSITION_ANALYSIS + &END PRINT &QS EPS_DEFAULT 1.E-10 &END QS &SCF EPS_SCF 1.0E-5 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC &XC_FUNCTIONAL PADE - &END + &END XC_FUNCTIONAL &END XC - &PRINT - &ENERGY_DECOMPOSITION_ANALYSIS - &END ENERGY_DECOMPOSITION_ANALYSIS - &END PRINT &END DFT + &PROPERTIES + &ATOMIC + ENERGY T + &END ATOMIC + &END PROPERTIES &SUBSYS &CELL ABC 10.0 10.0 10.0 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 &END COORD &KIND H BASIS_SET ORB DZVP-GTH-BLYP - POTENTIAL GTH-PADE-q1 MAO 1 + POTENTIAL GTH-PADE-q1 &END KIND &KIND O BASIS_SET ORB DZVP-GTH-BLYP - POTENTIAL GTH-PADE-q6 MAO 4 + POTENTIAL GTH-PADE-q6 &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT wdim - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ed/H2O_D3.inp b/tests/QS/regtest-ed/H2O_D3.inp index f2e94a4039..00b5f070d7 100644 --- a/tests/QS/regtest-ed/H2O_D3.inp +++ b/tests/QS/regtest-ed/H2O_D3.inp @@ -1,69 +1,71 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT at + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &ATOMIC - ENERGY T - &END - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.E-10 - &END QS - &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - STEPSIZE 0.01 - &END - &OUTER_SCF - MAX_SCF 12 - EPS_SCF 1.0E-7 - &END - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END SCF - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL PAIR_POTENTIAL - &PAIR_POTENTIAL - TYPE DFTD3 - CALCULATE_C9_TERM .TRUE. - REFERENCE_C9_TERM .TRUE. - LONG_RANGE_CORRECTION .TRUE. - PARAMETER_FILE_NAME dftd3.dat - REFERENCE_FUNCTIONAL PBE - R_CUTOFF 8. - EPS_CN 0.01 - &END PAIR_POTENTIAL - &END vdW_POTENTIAL - &END XC &PRINT &ENERGY_DECOMPOSITION_ANALYSIS &END ENERGY_DECOMPOSITION_ANALYSIS &END PRINT + &QS + EPS_DEFAULT 1.E-10 + METHOD GPW + &END QS + &SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + STEPSIZE 0.01 + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 12 + &END OUTER_SCF + &END SCF + &XC + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL PAIR_POTENTIAL + &PAIR_POTENTIAL + CALCULATE_C9_TERM .TRUE. + EPS_CN 0.01 + LONG_RANGE_CORRECTION .TRUE. + PARAMETER_FILE_NAME dftd3.dat + REFERENCE_C9_TERM .TRUE. + REFERENCE_FUNCTIONAL PBE + R_CUTOFF 8. + TYPE DFTD3 + &END PAIR_POTENTIAL + &END VDW_POTENTIAL + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC &END DFT + &PROPERTIES + &ATOMIC + ENERGY T + &END ATOMIC + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 5.0 5.0 5.0 - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -72,10 +74,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT at - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-ed/H2O_at.inp b/tests/QS/regtest-ed/H2O_at.inp index d391d8ce8a..bfe96faf11 100644 --- a/tests/QS/regtest-ed/H2O_at.inp +++ b/tests/QS/regtest-ed/H2O_at.inp @@ -1,48 +1,50 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT at + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &ATOMIC - ENERGY T - &END - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.E-14 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - MAX_SCF 20 EPS_SCF 1.0E-5 + MAX_SCF 20 + SCF_GUESS ATOMIC &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &ATOMIC + ENERGY T + &END ATOMIC + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -51,10 +53,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT at - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-ed/H2O_at_2.inp b/tests/QS/regtest-ed/H2O_at_2.inp index e42d30eb33..e7828f6b55 100644 --- a/tests/QS/regtest-ed/H2O_at_2.inp +++ b/tests/QS/regtest-ed/H2O_at_2.inp @@ -1,50 +1,52 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT at + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &ATOMIC - ENERGY T - &END - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME GTH_POTENTIALS - LSD CHARGE 1 + LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.E-14 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - MAX_SCF 20 EPS_SCF 1.0E-5 + MAX_SCF 20 + SCF_GUESS ATOMIC &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &ATOMIC + ENERGY T + &END ATOMIC + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -53,10 +55,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT at - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-ed/H2O_canon.inp b/tests/QS/regtest-ed/H2O_canon.inp index ed79f46837..a6ee0d09b1 100644 --- a/tests/QS/regtest-ed/H2O_canon.inp +++ b/tests/QS/regtest-ed/H2O_canon.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT wat + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -6,41 +12,41 @@ &MGRID CUTOFF 200 &END MGRID + &PRINT + &ENERGY_DECOMPOSITION_ANALYSIS + REFERENCE_ORB_CANONICAL + SKIP_LOCALIZATION + &END ENERGY_DECOMPOSITION_ANALYSIS + &END PRINT &QS EPS_DEFAULT 1.E-10 &END QS &SCF EPS_SCF 1.0E-7 - SCF_GUESS ATOMIC MAX_SCF 10 - &OT - MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE_INVERSE - &END + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - EPS_SCF 1.0E-7 - MAX_SCF 10 - &END - &END + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF + &END SCF &XC &XC_FUNCTIONAL PADE - &END + &END XC_FUNCTIONAL &END XC - &PRINT - &ENERGY_DECOMPOSITION_ANALYSIS - REFERENCE_ORB_CANONICAL - SKIP_LOCALIZATION - &END ENERGY_DECOMPOSITION_ANALYSIS - &END PRINT &END DFT &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 &END COORD &KIND H BASIS_SET ORB DZVP-GTH-BLYP @@ -52,8 +58,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT wat - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ed/H2O_cc.inp b/tests/QS/regtest-ed/H2O_cc.inp index e616517c31..567ee62130 100644 --- a/tests/QS/regtest-ed/H2O_cc.inp +++ b/tests/QS/regtest-ed/H2O_cc.inp @@ -1,58 +1,60 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT at + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &ATOMIC - ENERGY T - &END - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME GTH_POTENTIALS - LSD CHARGE 1 + LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID + &PRINT + &ENERGY_DECOMPOSITION_ANALYSIS + &END ENERGY_DECOMPOSITION_ANALYSIS + &END PRINT &QS - METHOD GPW EPS_DEFAULT 1.E-10 + METHOD GPW &END QS &SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - STEPSIZE 0.01 - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + STEPSIZE 0.01 + &END OT &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 10 - EPS_SCF 1.0E-6 + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &ENERGY_DECOMPOSITION_ANALYSIS - &END ENERGY_DECOMPOSITION_ANALYSIS - &END PRINT &END DFT + &PROPERTIES + &ATOMIC + ENERGY T + &END ATOMIC + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 5.0 5.0 5.0 - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -61,10 +63,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT at - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-ed/H2O_detail.inp b/tests/QS/regtest-ed/H2O_detail.inp index 7c12a2b5d2..563216fa4e 100644 --- a/tests/QS/regtest-ed/H2O_detail.inp +++ b/tests/QS/regtest-ed/H2O_detail.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT wat + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -6,31 +12,31 @@ &MGRID CUTOFF 200 &END MGRID + &PRINT + &ENERGY_DECOMPOSITION_ANALYSIS + DETAILED_ENERGY T + &END ENERGY_DECOMPOSITION_ANALYSIS + &END PRINT &QS EPS_DEFAULT 1.E-10 &END QS &SCF EPS_SCF 1.0E-7 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC &XC_FUNCTIONAL PADE - &END + &END XC_FUNCTIONAL &END XC - &PRINT - &ENERGY_DECOMPOSITION_ANALYSIS - DETAILED_ENERGY T - &END ENERGY_DECOMPOSITION_ANALYSIS - &END PRINT &END DFT &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 &END COORD &KIND H BASIS_SET ORB DZVP-GTH-BLYP @@ -42,8 +48,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT wat - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ed/H2O_ed.inp b/tests/QS/regtest-ed/H2O_ed.inp index a37c46d73e..f13a22ec92 100644 --- a/tests/QS/regtest-ed/H2O_ed.inp +++ b/tests/QS/regtest-ed/H2O_ed.inp @@ -1,55 +1,56 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT wat + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &ATOMIC - ENERGY T - &END - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID + &PRINT + &ENERGY_DECOMPOSITION_ANALYSIS + &END ENERGY_DECOMPOSITION_ANALYSIS + &END PRINT &QS EPS_DEFAULT 1.E-10 &END QS &SCF EPS_SCF 1.0E-7 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC &XC_FUNCTIONAL TPSS - &END + &END XC_FUNCTIONAL &END XC - &PRINT - &ENERGY_DECOMPOSITION_ANALYSIS - &END ENERGY_DECOMPOSITION_ANALYSIS - &END PRINT &END DFT + &PROPERTIES + &ATOMIC + ENERGY T + &END ATOMIC + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 &END COORD &KIND H BASIS_SET ORB DZVP-GTH-BLYP - POTENTIAL GTH-PADE-q1 MAO 2 + POTENTIAL GTH-PADE-q1 &END KIND &KIND O BASIS_SET ORB DZVP-GTH-BLYP - POTENTIAL GTH-PADE-q6 MAO 4 + POTENTIAL GTH-PADE-q6 &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT wat - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ed/H2O_ewald.inp b/tests/QS/regtest-ed/H2O_ewald.inp index 049d746e2c..a91a528108 100644 --- a/tests/QS/regtest-ed/H2O_ewald.inp +++ b/tests/QS/regtest-ed/H2O_ewald.inp @@ -1,42 +1,48 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT wat + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &ATOMIC - ENERGY T - &END - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID + &PRINT + &ENERGY_DECOMPOSITION_ANALYSIS + DETAILED_ENERGY T + EWALD_ALPHA_PARAMETER 5.0 + &END ENERGY_DECOMPOSITION_ANALYSIS + &END PRINT &QS EPS_DEFAULT 1.E-10 &END QS &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC &XC_FUNCTIONAL PBE - &END + &END XC_FUNCTIONAL &END XC - &PRINT - &ENERGY_DECOMPOSITION_ANALYSIS - DETAILED_ENERGY T - EWALD_ALPHA_PARAMETER 5.0 - &END ENERGY_DECOMPOSITION_ANALYSIS - &END PRINT &END DFT + &PROPERTIES + &ATOMIC + ENERGY T + &END ATOMIC + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET ORB DZVP-GTH-BLYP @@ -48,8 +54,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT wat - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ed/H2O_gapw.inp b/tests/QS/regtest-ed/H2O_gapw.inp index 330fd4b097..cca2a94f36 100644 --- a/tests/QS/regtest-ed/H2O_gapw.inp +++ b/tests/QS/regtest-ed/H2O_gapw.inp @@ -1,41 +1,47 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT wat + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &ATOMIC - ENERGY T - &END - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID - &QS - METHOD GAPW - EPS_DEFAULT 1.E-10 - &END QS - &SCF - EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC - &END - &XC - &XC_FUNCTIONAL TPSS - &END - &END XC &PRINT &ENERGY_DECOMPOSITION_ANALYSIS &END ENERGY_DECOMPOSITION_ANALYSIS &END PRINT + &QS + EPS_DEFAULT 1.E-10 + METHOD GAPW + &END QS + &SCF + EPS_SCF 1.0E-8 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL TPSS + &END XC_FUNCTIONAL + &END XC &END DFT + &PROPERTIES + &ATOMIC + ENERGY T + &END ATOMIC + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET ORB DZVP-GTH-BLYP @@ -47,8 +53,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT wat - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ed/H2O_gapw_all.inp b/tests/QS/regtest-ed/H2O_gapw_all.inp index 229351980c..49c05e1cb6 100644 --- a/tests/QS/regtest-ed/H2O_gapw_all.inp +++ b/tests/QS/regtest-ed/H2O_gapw_all.inp @@ -1,41 +1,47 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT wat + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &ATOMIC - ENERGY T - &END - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID - &QS - METHOD GAPW - EPS_DEFAULT 1.E-10 - &END QS - &SCF - EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC - &END - &XC - &XC_FUNCTIONAL PADE - &END - &END XC &PRINT &ENERGY_DECOMPOSITION_ANALYSIS &END ENERGY_DECOMPOSITION_ANALYSIS &END PRINT + &QS + EPS_DEFAULT 1.E-10 + METHOD GAPW + &END QS + &SCF + EPS_SCF 1.0E-8 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC &END DFT + &PROPERTIES + &ATOMIC + ENERGY T + &END ATOMIC + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET ORB DZVP-ALL @@ -47,8 +53,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT wat - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ed/H2O_gapw_at.inp b/tests/QS/regtest-ed/H2O_gapw_at.inp index 8e62d0f986..8c851020aa 100644 --- a/tests/QS/regtest-ed/H2O_gapw_at.inp +++ b/tests/QS/regtest-ed/H2O_gapw_at.inp @@ -1,10 +1,11 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT wat + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &ATOMIC - ENERGY T - &END - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS @@ -12,26 +13,31 @@ CUTOFF 200 &END MGRID &QS - METHOD GAPW EPS_DEFAULT 1.E-10 + METHOD GAPW &END QS &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC &XC_FUNCTIONAL TPSS - &END + &END XC_FUNCTIONAL &END XC &END DFT + &PROPERTIES + &ATOMIC + ENERGY T + &END ATOMIC + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET ORB DZVP-GTH-BLYP @@ -43,8 +49,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT wat - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ed/H2O_gapw_xc.inp b/tests/QS/regtest-ed/H2O_gapw_xc.inp index 5927e2130c..45d9860ba1 100644 --- a/tests/QS/regtest-ed/H2O_gapw_xc.inp +++ b/tests/QS/regtest-ed/H2O_gapw_xc.inp @@ -1,41 +1,47 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT wat + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &ATOMIC - ENERGY T - &END - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID - &QS - METHOD GAPW_XC - EPS_DEFAULT 1.E-10 - &END QS - &SCF - EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC - &END - &XC - &XC_FUNCTIONAL PBE - &END - &END XC &PRINT &ENERGY_DECOMPOSITION_ANALYSIS &END ENERGY_DECOMPOSITION_ANALYSIS &END PRINT + &QS + EPS_DEFAULT 1.E-10 + METHOD GAPW_XC + &END QS + &SCF + EPS_SCF 1.0E-8 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC &END DFT + &PROPERTIES + &ATOMIC + ENERGY T + &END ATOMIC + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET ORB DZVP-GTH-BLYP @@ -47,8 +53,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT wat - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ed/H2O_gapw_xc_at.inp b/tests/QS/regtest-ed/H2O_gapw_xc_at.inp index ad9b6f9e92..c941caa0b0 100644 --- a/tests/QS/regtest-ed/H2O_gapw_xc_at.inp +++ b/tests/QS/regtest-ed/H2O_gapw_xc_at.inp @@ -1,10 +1,11 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT wat + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &ATOMIC - ENERGY T - &END - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS @@ -12,26 +13,31 @@ CUTOFF 200 &END MGRID &QS - METHOD GAPW_XC EPS_DEFAULT 1.E-10 + METHOD GAPW_XC &END QS &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC &XC_FUNCTIONAL PBE - &END + &END XC_FUNCTIONAL &END XC &END DFT + &PROPERTIES + &ATOMIC + ENERGY T + &END ATOMIC + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET ORB DZVP-GTH-BLYP @@ -43,8 +49,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT wat - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ed/H2O_hyb.inp b/tests/QS/regtest-ed/H2O_hyb.inp index 78ac8c2ff6..26350ba91d 100644 --- a/tests/QS/regtest-ed/H2O_hyb.inp +++ b/tests/QS/regtest-ed/H2O_hyb.inp @@ -1,41 +1,47 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT wat + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &ATOMIC - ENERGY T - &END - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID + &PRINT + &ENERGY_DECOMPOSITION_ANALYSIS + &END ENERGY_DECOMPOSITION_ANALYSIS + &END PRINT &QS EPS_DEFAULT 1.E-10 &END QS &SCF EPS_SCF 1.0E-5 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC - &XC_FUNCTIONAL PBE0 - &END + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL &END XC - &PRINT - &ENERGY_DECOMPOSITION_ANALYSIS - &END ENERGY_DECOMPOSITION_ANALYSIS - &END PRINT &END DFT + &PROPERTIES + &ATOMIC + ENERGY T + &END ATOMIC + &END PROPERTIES &SUBSYS &CELL ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 &END COORD &KIND H BASIS_SET ORB DZVP-GTH-BLYP @@ -47,8 +53,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT wat - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ed/H2O_hyb_detail.inp b/tests/QS/regtest-ed/H2O_hyb_detail.inp index e247e0f8fa..d65f572700 100644 --- a/tests/QS/regtest-ed/H2O_hyb_detail.inp +++ b/tests/QS/regtest-ed/H2O_hyb_detail.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT wat + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -6,31 +12,31 @@ &MGRID CUTOFF 200 &END MGRID + &PRINT + &ENERGY_DECOMPOSITION_ANALYSIS + DETAILED_ENERGY T + &END ENERGY_DECOMPOSITION_ANALYSIS + &END PRINT &QS EPS_DEFAULT 1.E-10 &END QS &SCF EPS_SCF 1.0E-9 - SCF_GUESS ATOMIC - &END + SCF_GUESS ATOMIC + &END SCF &XC &XC_FUNCTIONAL PBE0 - &END + &END XC_FUNCTIONAL &END XC - &PRINT - &ENERGY_DECOMPOSITION_ANALYSIS - DETAILED_ENERGY T - &END ENERGY_DECOMPOSITION_ANALYSIS - &END PRINT &END DFT &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET ORB DZVP-GTH-BLYP @@ -42,8 +48,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT wat - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ed/H2O_mgga.inp b/tests/QS/regtest-ed/H2O_mgga.inp index 5084f31f1f..08f8c76afa 100644 --- a/tests/QS/regtest-ed/H2O_mgga.inp +++ b/tests/QS/regtest-ed/H2O_mgga.inp @@ -1,56 +1,58 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT at + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &ATOMIC - ENERGY T - &END - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID + &PRINT + &ENERGY_DECOMPOSITION_ANALYSIS + &END ENERGY_DECOMPOSITION_ANALYSIS + &END PRINT &QS - METHOD GPW EPS_DEFAULT 1.E-10 + METHOD GPW &END QS &SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - STEPSIZE 0.01 - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + STEPSIZE 0.01 + &END OT &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 10 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL TPSS &END XC_FUNCTIONAL &END XC - &PRINT - &ENERGY_DECOMPOSITION_ANALYSIS - &END ENERGY_DECOMPOSITION_ANALYSIS - &END PRINT &END DFT + &PROPERTIES + &ATOMIC + ENERGY T + &END ATOMIC + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 5.0 5.0 5.0 - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -59,10 +61,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT at - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-ed/H2O_mgga_at.inp b/tests/QS/regtest-ed/H2O_mgga_at.inp index bac9635bf6..b54c702c5d 100644 --- a/tests/QS/regtest-ed/H2O_mgga_at.inp +++ b/tests/QS/regtest-ed/H2O_mgga_at.inp @@ -1,10 +1,11 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT at + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &ATOMIC - ENERGY T - &END - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS @@ -12,41 +13,42 @@ CUTOFF 200 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.E-10 + METHOD GPW &END QS &SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - STEPSIZE 0.01 - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + STEPSIZE 0.01 + &END OT &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 10 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL TPSS &END XC_FUNCTIONAL &END XC &END DFT + &PROPERTIES + &ATOMIC + ENERGY T + &END ATOMIC + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 5.0 5.0 5.0 - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -55,10 +57,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT at - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-ed/H2O_mgga_gapw.inp b/tests/QS/regtest-ed/H2O_mgga_gapw.inp index 0fea40f8a6..d623eaec16 100644 --- a/tests/QS/regtest-ed/H2O_mgga_gapw.inp +++ b/tests/QS/regtest-ed/H2O_mgga_gapw.inp @@ -1,56 +1,58 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT at + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &ATOMIC - ENERGY T - &END - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID + &PRINT + &ENERGY_DECOMPOSITION_ANALYSIS + &END ENERGY_DECOMPOSITION_ANALYSIS + &END PRINT &QS - METHOD GAPW EPS_DEFAULT 1.E-10 + METHOD GAPW &END QS &SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - STEPSIZE 0.01 - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + STEPSIZE 0.01 + &END OT &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 10 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL TPSS &END XC_FUNCTIONAL &END XC - &PRINT - &ENERGY_DECOMPOSITION_ANALYSIS - &END ENERGY_DECOMPOSITION_ANALYSIS - &END PRINT &END DFT + &PROPERTIES + &ATOMIC + ENERGY T + &END ATOMIC + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 5.0 5.0 5.0 - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -59,10 +61,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT at - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-ed/si8_pmix.inp b/tests/QS/regtest-ed/si8_pmix.inp index bb01e4cc7a..ae78ae7b5d 100644 --- a/tests/QS/regtest-ed/si8_pmix.inp +++ b/tests/QS/regtest-ed/si8_pmix.inp @@ -1,6 +1,6 @@ &GLOBAL - PROJECT si8_pmix PRINT_LEVEL LOW + PROJECT si8_pmix RUN_TYPE ENERGY &END GLOBAL @@ -12,60 +12,59 @@ &MGRID CUTOFF 120 &END MGRID + &PRINT + &ENERGY_DECOMPOSITION_ANALYSIS + &END ENERGY_DECOMPOSITION_ANALYSIS + &MO + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 100 + &END EACH + &END MO + &END PRINT &QS METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - MAX_SCF 50 - EPS_SCF 1.0e-7 + ADDED_MOS 10 EPS_DIIS 1.0e-2 - &SMEAR - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 1000. - &END + EPS_SCF 1.0e-7 + MAX_SCF 50 + SCF_GUESS ATOMIC &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.6 - BETA 1.0 - NBROYDEN 15 - &END - ADDED_MOS 10 + ALPHA 0.6 + BETA 1.0 + METHOD BROYDEN_MIXING + NBROYDEN 15 + &END MIXING + &SMEAR + ELECTRONIC_TEMPERATURE 1000. + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &PRINT - &ENERGY_DECOMPOSITION_ANALYSIS - &END ENERGY_DECOMPOSITION_ANALYSIS - &MO - &EACH - QS_SCF 100 - &END - EIGENVALUES - OCCUPATION_NUMBERS - &END - &END &END DFT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END &COORD - Si 0.00000 0.00000 0.00000 - Si 1.35715 1.35715 1.35715 - Si 0.00000 2.71429 2.71429 - Si 1.35715 4.07144 4.07144 - Si 2.71429 0.00000 2.71429 - Si 4.07144 1.35715 4.07144 - Si 2.71429 2.71429 0.00000 - Si 4.07144 4.07144 1.35715 + Si 0.00000 0.00000 0.00000 + Si 1.35715 1.35715 1.35715 + Si 0.00000 2.71429 2.71429 + Si 1.35715 4.07144 4.07144 + Si 2.71429 0.00000 2.71429 + Si 4.07144 1.35715 4.07144 + Si 2.71429 2.71429 0.00000 + Si 4.07144 4.07144 1.35715 &END COORD + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-ed/si8_pmix_at.inp b/tests/QS/regtest-ed/si8_pmix_at.inp index b2a5ddaca1..eb4f51a681 100644 --- a/tests/QS/regtest-ed/si8_pmix_at.inp +++ b/tests/QS/regtest-ed/si8_pmix_at.inp @@ -1,74 +1,73 @@ &GLOBAL - PROJECT si8_pmix PRINT_LEVEL LOW + PROJECT si8_pmix RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD QS - &PROPERTIES - &ATOMIC - ENERGY T - &END - &END PROPERTIES &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 120 &END MGRID + &PRINT + &MO + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 100 + &END EACH + &END MO + &END PRINT &QS METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - MAX_SCF 50 - EPS_SCF 1.0e-8 + ADDED_MOS 20 20 EPS_DIIS 1.0e-2 - &SMEAR - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 5000. - &END + EPS_SCF 1.0e-8 + MAX_SCF 50 + SCF_GUESS ATOMIC &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.6 - BETA 1.0 - NBROYDEN 15 - &END - ADDED_MOS 20 20 + ALPHA 0.6 + BETA 1.0 + METHOD BROYDEN_MIXING + NBROYDEN 15 + &END MIXING + &SMEAR + ELECTRONIC_TEMPERATURE 5000. + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 100 - &END - EIGENVALUES - OCCUPATION_NUMBERS - &END - &END &END DFT + &PROPERTIES + &ATOMIC + ENERGY T + &END ATOMIC + &END PROPERTIES &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END &COORD - Si 0.00000 0.00000 0.00000 - Si 1.35715 1.35715 1.35715 - Si 0.00000 2.71429 2.71429 - Si 1.35715 4.07144 4.07144 - Si 2.71429 0.00000 2.71429 - Si 4.07144 1.35715 4.07144 - Si 2.71429 2.71429 0.00000 - Si 4.07144 4.07144 1.35715 + Si 0.00000 0.00000 0.00000 + Si 1.35715 1.35715 1.35715 + Si 0.00000 2.71429 2.71429 + Si 1.35715 4.07144 4.07144 + Si 2.71429 0.00000 2.71429 + Si 4.07144 1.35715 4.07144 + Si 2.71429 2.71429 0.00000 + Si 4.07144 4.07144 1.35715 &END COORD + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-elpa-2/H2O-elpa-redistribute-forced.inp b/tests/QS/regtest-elpa-2/H2O-elpa-redistribute-forced.inp index 74e118c410..07175479af 100644 --- a/tests/QS/regtest-elpa-2/H2O-elpa-redistribute-forced.inp +++ b/tests/QS/regtest-elpa-2/H2O-elpa-redistribute-forced.inp @@ -1,3 +1,24 @@ +&GLOBAL + PREFERRED_DIAG_LIBRARY ELPA + PRINT_LEVEL LOW + PROJECT H2O-elpa-redistribute-forced + ! Lets print information about diagonalization + &FM_DIAG_SETTINGS ON + ELPA_FORCE_REDISTRIBUTE TRUE + ! Force redistribution onto 2 processors instead of the default, + ! which is the maximum number of CPUs that can safely be used + ! without ELPA crashing + ! (for 8 MPI processes the maximum is 6 for this system) + ! For most systems, this keyword should be turned off (default) + ! for better performance + PARAMETER_A 2 + PARAMETER_X 4 + PRINT_FM_REDISTRIBUTE TRUE + &END FM_DIAG_SETTINGS + &PRINT_ELPA ON + &END PRINT_ELPA +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -24,9 +45,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET SZV-GTH-PADE @@ -38,23 +59,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-elpa-redistribute-forced - PRINT_LEVEL LOW - PREFERRED_DIAG_LIBRARY ELPA - ! Lets print information about diagonalization - &FM_DIAG_SETTINGS ON - PRINT_FM_REDISTRIBUTE TRUE - ! Force redistribution onto 2 processors instead of the default, - ! which is the maximum number of CPUs that can safely be used - ! without ELPA crashing - ! (for 8 MPI processes the maximum is 6 for this system) - ! For most systems, this keyword should be turned off (default) - ! for better performance - PARAMETER_A 2 - PARAMETER_X 4 - ELPA_FORCE_REDISTRIBUTE TRUE - &END FM_DIAG_SETTINGS - &PRINT_ELPA ON - &END -&END GLOBAL diff --git a/tests/QS/regtest-elpa-2/H2O-elpa-redistribute.inp b/tests/QS/regtest-elpa-2/H2O-elpa-redistribute.inp index b6f58cc6a5..2e2ecadb92 100644 --- a/tests/QS/regtest-elpa-2/H2O-elpa-redistribute.inp +++ b/tests/QS/regtest-elpa-2/H2O-elpa-redistribute.inp @@ -1,3 +1,15 @@ +&GLOBAL + PREFERRED_DIAG_LIBRARY ELPA + PRINT_LEVEL LOW + PROJECT H2O-elpa-redistribute + ! Lets print information about diagonalization + &FM_DIAG_SETTINGS ON + PRINT_FM_REDISTRIBUTE TRUE + &END FM_DIAG_SETTINGS + &PRINT_ELPA ON + &END PRINT_ELPA +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -24,9 +36,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET SZV-GTH-PADE @@ -38,14 +50,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-elpa-redistribute - PRINT_LEVEL LOW - PREFERRED_DIAG_LIBRARY ELPA - ! Lets print information about diagonalization - &FM_DIAG_SETTINGS ON - PRINT_FM_REDISTRIBUTE TRUE - &END FM_DIAG_SETTINGS - &PRINT_ELPA ON - &END -&END GLOBAL diff --git a/tests/QS/regtest-elpa-qr/si128-elpa-qr-unsafe.inp b/tests/QS/regtest-elpa-qr/si128-elpa-qr-unsafe.inp index f6f024188a..4176aeee47 100644 --- a/tests/QS/regtest-elpa-qr/si128-elpa-qr-unsafe.inp +++ b/tests/QS/regtest-elpa-qr/si128-elpa-qr-unsafe.inp @@ -1,13 +1,11 @@ &GLOBAL - PROJECT si128-elpa-qr-unsafe - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - PREFERRED_DIAG_LIBRARY ELPA ELPA_KERNEL GENERIC ELPA_QR TRUE ELPA_QR_UNSAFE TRUE - &PRINT_ELPA ON - &END PRINT_ELPA + PREFERRED_DIAG_LIBRARY ELPA + PRINT_LEVEL MEDIUM + PROJECT si128-elpa-qr-unsafe + RUN_TYPE ENERGY ! Block size must be larger than 63 to use ELPA_QR with ELPA versions 201605 or more recent ! It is possible to bypass this check with ELPA_QR_UNSAFE, but for some ! matrix order / matrix block size / total number of MPI processes combinations @@ -20,62 +18,65 @@ NCOL_BLOCKS 32 NROW_BLOCKS 32 &END FM + &PRINT_ELPA ON + &END PRINT_ELPA &END GLOBAL + &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - NGRIDS 4 CUTOFF 40 + NGRIDS 4 &END MGRID &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF + ADDED_MOS 20 20 EPS_DIIS 1.0e-7 EPS_SCF 1.0e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 2 + MAX_SCF 2 SCF_GUESS MOPAC - &SMEAR - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 1000. - &END &MIXING + ALPHA 0.6 + BETA 1.0 METHOD BROYDEN_MIXING - ALPHA 0.6 - BETA 1.0 NBROYDEN 15 - &END - ADDED_MOS 20 20 + &END MIXING + &SMEAR + ELECTRONIC_TEMPERATURE 1000. + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 MULTIPLE_UNIT_CELL 1 2 2 &END CELL - &KIND Si - BASIS_SET SZV-GTH - POTENTIAL GTH-PBE-q4 - &END + &KIND Si + BASIS_SET SZV-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY + CONNECTIVITY OFF + COORDINATE XYZ COORD_FILE_NAME ../sample_xyz/SI_8.xyz MULTIPLE_UNIT_CELL 1 2 2 - COORDINATE XYZ - CONNECTIVITY OFF &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-elpa-qr/si128-elpa-qr.inp b/tests/QS/regtest-elpa-qr/si128-elpa-qr.inp index 5ea27e5ec5..cec73e9ee6 100644 --- a/tests/QS/regtest-elpa-qr/si128-elpa-qr.inp +++ b/tests/QS/regtest-elpa-qr/si128-elpa-qr.inp @@ -1,13 +1,11 @@ &GLOBAL - PROJECT si128-elpa-qr - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - PREFERRED_DIAG_LIBRARY ELPA ELPA_KERNEL GENERIC ELPA_QR TRUE ELPA_QR_UNSAFE FALSE - &PRINT_ELPA ON - &END PRINT_ELPA + PREFERRED_DIAG_LIBRARY ELPA + PRINT_LEVEL MEDIUM + PROJECT si128-elpa-qr + RUN_TYPE ENERGY ! Block size must be larger than 63 to use ELPA_QR with ELPA versions 201605 or more recent ! It is possible to bypass this check with ELPA_QR_UNSAFE, but for some ! matrix order / matrix block size / total number of MPI processes combinations @@ -18,62 +16,65 @@ NCOL_BLOCKS 64 NROW_BLOCKS 64 &END FM + &PRINT_ELPA ON + &END PRINT_ELPA &END GLOBAL + &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - NGRIDS 4 CUTOFF 40 + NGRIDS 4 &END MGRID &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF + ADDED_MOS 20 20 EPS_DIIS 1.0e-7 EPS_SCF 1.0e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 2 + MAX_SCF 2 SCF_GUESS MOPAC - &SMEAR - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 1000. - &END &MIXING + ALPHA 0.6 + BETA 1.0 METHOD BROYDEN_MIXING - ALPHA 0.6 - BETA 1.0 NBROYDEN 15 - &END - ADDED_MOS 20 20 + &END MIXING + &SMEAR + ELECTRONIC_TEMPERATURE 1000. + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 MULTIPLE_UNIT_CELL 1 2 2 &END CELL - &KIND Si - BASIS_SET SZV-GTH - POTENTIAL GTH-PBE-q4 - &END + &KIND Si + BASIS_SET SZV-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY + CONNECTIVITY OFF + COORDINATE XYZ COORD_FILE_NAME ../sample_xyz/SI_8.xyz MULTIPLE_UNIT_CELL 1 2 2 - COORDINATE XYZ - CONNECTIVITY OFF &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-elpa-qr/si128-elpa.inp b/tests/QS/regtest-elpa-qr/si128-elpa.inp index bbc11a90a7..79cfcc85d7 100644 --- a/tests/QS/regtest-elpa-qr/si128-elpa.inp +++ b/tests/QS/regtest-elpa-qr/si128-elpa.inp @@ -1,74 +1,75 @@ &GLOBAL - PROJECT si128-elpa - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - PREFERRED_DIAG_LIBRARY ELPA ELPA_KERNEL GENERIC ELPA_QR FALSE ELPA_QR_UNSAFE FALSE - &PRINT_ELPA ON - &END PRINT_ELPA + PREFERRED_DIAG_LIBRARY ELPA + PRINT_LEVEL MEDIUM + PROJECT si128-elpa + RUN_TYPE ENERGY &FM ! Default values NCOL_BLOCKS 32 NROW_BLOCKS 32 &END FM + &PRINT_ELPA ON + &END PRINT_ELPA &END GLOBAL + &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - NGRIDS 4 CUTOFF 40 + NGRIDS 4 &END MGRID &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF + ADDED_MOS 20 20 EPS_DIIS 1.0e-7 EPS_SCF 1.0e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 2 + MAX_SCF 2 SCF_GUESS MOPAC - &SMEAR - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 1000. - &END &MIXING + ALPHA 0.6 + BETA 1.0 METHOD BROYDEN_MIXING - ALPHA 0.6 - BETA 1.0 NBROYDEN 15 - &END - ADDED_MOS 20 20 + &END MIXING + &SMEAR + ELECTRONIC_TEMPERATURE 1000. + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 MULTIPLE_UNIT_CELL 1 2 2 &END CELL - &KIND Si - BASIS_SET SZV-GTH - POTENTIAL GTH-PBE-q4 - &END + &KIND Si + BASIS_SET SZV-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY + CONNECTIVITY OFF + COORDINATE XYZ COORD_FILE_NAME ../sample_xyz/SI_8.xyz MULTIPLE_UNIT_CELL 1 2 2 - COORDINATE XYZ - CONNECTIVITY OFF &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-elpa/H2O-6.inp b/tests/QS/regtest-elpa/H2O-6.inp index cc754de407..0f937d1210 100644 --- a/tests/QS/regtest-elpa/H2O-6.inp +++ b/tests/QS/regtest-elpa/H2O-6.inp @@ -31,9 +31,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE diff --git a/tests/QS/regtest-embed/H2O_H2_pbe.inp b/tests/QS/regtest-embed/H2O_H2_pbe.inp index 9d5fabfc33..91baa301a0 100644 --- a/tests/QS/regtest-embed/H2O_H2_pbe.inp +++ b/tests/QS/regtest-embed/H2O_H2_pbe.inp @@ -1,106 +1,107 @@ &GLOBAL - PROJECT h2o_h2_pbe PRINT_LEVEL MEDIUM + PROJECT h2o_h2_pbe RUN_TYPE ENERGY &END GLOBAL + &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 2 3 4 5 - MULTIPLE_SUBSYS T -&END + FORCE_EVAL_ORDER 2 3 4 5 + MULTIPLE_SUBSYS T +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL - METHOD EMBED - &EMBED - NGROUPS 1 - &MAPPING - &FORCE_EVAL_EMBED - &FRAGMENT 1 - 1 3 - &END - &FRAGMENT 2 - 4 5 - &END - &FRAGMENT 3 - 1 5 - &END - &END - &FORCE_EVAL 1 - &FRAGMENT 1 - 1 3 - MAP 1 - &END - &END - &FORCE_EVAL 2 - &FRAGMENT 1 - 1 2 - MAP 2 - &END - &END - &FORCE_EVAL 3 - &FRAGMENT 1 - 1 5 - MAP 3 - &END - &END - &FORCE_EVAL 4 - &FRAGMENT 1 - 1 2 - MAP 2 - &END - &END - &END - &END EMBED + METHOD EMBED + &EMBED + NGROUPS 1 + &MAPPING + &FORCE_EVAL 1 + &FRAGMENT 1 + 1 3 + MAP 1 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL 2 + &FRAGMENT 1 + 1 2 + MAP 2 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL 3 + &FRAGMENT 1 + 1 5 + MAP 3 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL 4 + &FRAGMENT 1 + 1 2 + MAP 2 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL_EMBED + &FRAGMENT 1 + 1 3 + &END FRAGMENT + &FRAGMENT 2 + 4 5 + &END FRAGMENT + &FRAGMENT 3 + 1 5 + &END FRAGMENT + &END FORCE_EVAL_EMBED + &END MAPPING + &END EMBED &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL + &COORD + O 1.75 1.5 0.0 + H 1.0 1.0 0.0 + H 2.5 1.0 0.0 + H 1.75 2.75 0.0 + H 1.75 3.50 0.0 + &END COORD &KIND H - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q6 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q6 &END KIND - &COORD - O 1.75 1.5 0.0 - H 1.0 1.0 0.0 - H 2.5 1.0 0.0 - H 1.75 2.75 0.0 - H 1.75 3.50 0.0 - &END &END SUBSYS &END FORCE_EVAL ! Subsys 1 - &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME HF_POTENTIALS + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ + POTENTIAL_FILE_NAME HF_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - &OT - PRECONDITIONER FULL_ALL - &END - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE @@ -109,55 +110,54 @@ &END DFT &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL + &COORD + O 1.75 1.5 0.0 + H 1.0 1.0 0.0 + H 2.5 1.0 0.0 + &END COORD &KIND H - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q6 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q6 &END KIND - &COORD - O 1.75 1.5 0.0 - H 1.0 1.0 0.0 - H 2.5 1.0 0.0 - &END &END SUBSYS &END FORCE_EVAL ! Subsys 2 - &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME HF_POTENTIALS + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ + POTENTIAL_FILE_NAME HF_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON &END POISSON &QS CLUSTER_EMBED_SUBSYS .TRUE. - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - &OT - PRECONDITIONER FULL_ALL - &END - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE @@ -166,172 +166,168 @@ &END DFT &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL + &COORD + H 1.75 2.75 0.0 + H 1.75 3.50 0.0 + &END COORD &KIND H - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q6 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q6 &END KIND - &COORD - H 1.75 2.75 0.0 - H 1.75 3.50 0.0 - &END &END SUBSYS &END FORCE_EVAL ! Total system - &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &RESP - &SPHERE_SAMPLING - AUTO_VDW_RADII_TABLE CAMBRIDGE - AUTO_RMIN_SCALE 0.5 - AUTO_RMAX_SCALE 3.0 - &END - &END - &END &DFT - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME HF_POTENTIALS - &PRINT - &E_DENSITY_CUBE LOW - &END - &END + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ + POTENTIAL_FILE_NAME HF_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON &END POISSON + &PRINT + &E_DENSITY_CUBE LOW + &END E_DENSITY_CUBE + &END PRINT &QS - REF_EMBED_SUBSYS .TRUE. - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW + REF_EMBED_SUBSYS .TRUE. &OPT_EMBED - REG_LAMBDA 0.00001 - N_ITER 50 - DENS_CONV_INT 0.5 - DENS_CONV_MAX 0.025 - OPTIMIZER LEVEL_SHIFT - GRID_OPT .FALSE. - POT_GUESS RESP - &END + DENS_CONV_INT 0.5 + DENS_CONV_MAX 0.025 + GRID_OPT .FALSE. + N_ITER 50 + OPTIMIZER LEVEL_SHIFT + POT_GUESS RESP + REG_LAMBDA 0.00001 + &END OPT_EMBED &END QS &SCF - &OT - PRECONDITIONER FULL_ALL - &END - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &END DFT + &PROPERTIES + &RESP + &SPHERE_SAMPLING + AUTO_RMAX_SCALE 3.0 + AUTO_RMIN_SCALE 0.5 + AUTO_VDW_RADII_TABLE CAMBRIDGE + &END SPHERE_SAMPLING + &END RESP + &END PROPERTIES &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL + &COORD + O 1.75 1.5 0.0 + H 1.0 1.0 0.0 + H 2.5 1.0 0.0 + H 1.75 2.75 0.0 + H 1.75 3.50 0.0 + &END COORD &KIND H - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q6 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q6 &END KIND - &COORD - O 1.75 1.5 0.0 - H 1.0 1.0 0.0 - H 2.5 1.0 0.0 - H 1.75 2.75 0.0 - H 1.75 3.50 0.0 - &END &END SUBSYS &END FORCE_EVAL ! Higher level calculation on subsys 2 - &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME HF_POTENTIALS + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ + POTENTIAL_FILE_NAME HF_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON &END POISSON &QS - HIGH_LEVEL_EMBED_SUBSYS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + HIGH_LEVEL_EMBED_SUBSYS + METHOD GPW &END QS &SCF - &OT - PRECONDITIONER FULL_ALL - &END - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF FRACTION 0.25 &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.45 - T_C_G_DATA t_c_g.dat - &END - - &END + CUTOFF_RADIUS 2.45 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &END HF + &XC_FUNCTIONAL PBE + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL + &COORD + H 1.75 2.75 0.0 + H 1.75 3.50 0.0 + &END COORD &KIND H - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q6 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q6 &END KIND - &COORD - H 1.75 2.75 0.0 - H 1.75 3.50 0.0 - &END &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-embed/H2O_H2_pbe_FAB.inp b/tests/QS/regtest-embed/H2O_H2_pbe_FAB.inp index 51768ff2c8..1b78f50708 100644 --- a/tests/QS/regtest-embed/H2O_H2_pbe_FAB.inp +++ b/tests/QS/regtest-embed/H2O_H2_pbe_FAB.inp @@ -2,106 +2,107 @@ ! Closed shell Finzel-Ayers-Bultinck update of the embedding potential ! &GLOBAL - PROJECT h2o_h2_pbe_fab PRINT_LEVEL MEDIUM + PROJECT h2o_h2_pbe_fab RUN_TYPE ENERGY &END GLOBAL + &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 2 3 4 5 - MULTIPLE_SUBSYS T -&END + FORCE_EVAL_ORDER 2 3 4 5 + MULTIPLE_SUBSYS T +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL - METHOD EMBED - &EMBED - NGROUPS 1 - &MAPPING - &FORCE_EVAL_EMBED - &FRAGMENT 1 - 1 3 - &END - &FRAGMENT 2 - 4 5 - &END - &FRAGMENT 3 - 1 5 - &END - &END - &FORCE_EVAL 1 - &FRAGMENT 1 - 1 3 - MAP 1 - &END - &END - &FORCE_EVAL 2 - &FRAGMENT 1 - 1 2 - MAP 2 - &END - &END - &FORCE_EVAL 3 - &FRAGMENT 1 - 1 5 - MAP 3 - &END - &END - &FORCE_EVAL 4 - &FRAGMENT 1 - 1 2 - MAP 2 - &END - &END - &END - &END EMBED + METHOD EMBED + &EMBED + NGROUPS 1 + &MAPPING + &FORCE_EVAL 1 + &FRAGMENT 1 + 1 3 + MAP 1 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL 2 + &FRAGMENT 1 + 1 2 + MAP 2 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL 3 + &FRAGMENT 1 + 1 5 + MAP 3 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL 4 + &FRAGMENT 1 + 1 2 + MAP 2 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL_EMBED + &FRAGMENT 1 + 1 3 + &END FRAGMENT + &FRAGMENT 2 + 4 5 + &END FRAGMENT + &FRAGMENT 3 + 1 5 + &END FRAGMENT + &END FORCE_EVAL_EMBED + &END MAPPING + &END EMBED &SUBSYS &CELL - ABC [angstrom] 6.000 6.000 6.000 + ABC [angstrom] 6.000 6.000 6.000 &END CELL + &COORD + O 1.75 1.5 0.0 + H 1.0 1.0 0.0 + H 2.5 1.0 0.0 + H 1.75 3.75 0.0 + H 1.75 4.50 0.0 + &END COORD &KIND H - BASIS_SET cc-TZ - POTENTIAL GTH-HF-q1 + BASIS_SET cc-TZ + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET cc-TZ - POTENTIAL GTH-HF-q6 + BASIS_SET cc-TZ + POTENTIAL GTH-HF-q6 &END KIND - &COORD - O 1.75 1.5 0.0 - H 1.0 1.0 0.0 - H 2.5 1.0 0.0 - H 1.75 3.75 0.0 - H 1.75 4.50 0.0 - &END &END SUBSYS &END FORCE_EVAL ! Subsys 1 - &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME HF_POTENTIALS + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ + POTENTIAL_FILE_NAME HF_POTENTIALS &MGRID - CUTOFF 200 - REL_CUTOFF 20 + CUTOFF 200 + REL_CUTOFF 20 &END MGRID &POISSON &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - &OT - PRECONDITIONER FULL_ALL - &END - SCF_GUESS ATOMIC MAX_SCF 200 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE @@ -110,53 +111,52 @@ &END DFT &SUBSYS &CELL - ABC [angstrom] 6.000 6.000 6.000 + ABC [angstrom] 6.000 6.000 6.000 &END CELL + &COORD + O 1.75 1.5 0.0 + H 1.0 1.0 0.0 + H 2.5 1.0 0.0 + &END COORD &KIND H - BASIS_SET cc-TZ - POTENTIAL GTH-HF-q1 + BASIS_SET cc-TZ + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET cc-TZ - POTENTIAL GTH-HF-q6 + BASIS_SET cc-TZ + POTENTIAL GTH-HF-q6 &END KIND - &COORD - O 1.75 1.5 0.0 - H 1.0 1.0 0.0 - H 2.5 1.0 0.0 - &END &END SUBSYS &END FORCE_EVAL ! Subsys 2 - &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME HF_POTENTIALS + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ + POTENTIAL_FILE_NAME HF_POTENTIALS &MGRID - CUTOFF 200 - REL_CUTOFF 20 + CUTOFF 200 + REL_CUTOFF 20 &END MGRID &POISSON &END POISSON &QS CLUSTER_EMBED_SUBSYS .TRUE. - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - &OT - PRECONDITIONER FULL_ALL - &END - SCF_GUESS ATOMIC MAX_SCF 200 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE @@ -165,67 +165,66 @@ &END DFT &SUBSYS &CELL - ABC [angstrom] 6.000 6.000 6.000 + ABC [angstrom] 6.000 6.000 6.000 &END CELL + &COORD + H 1.75 3.75 0.0 + H 1.75 4.50 0.0 + &END COORD &KIND H - BASIS_SET cc-TZ - POTENTIAL GTH-HF-q1 + BASIS_SET cc-TZ + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET cc-TZ - POTENTIAL GTH-HF-q6 + BASIS_SET cc-TZ + POTENTIAL GTH-HF-q6 &END KIND - &COORD - H 1.75 3.75 0.0 - H 1.75 4.50 0.0 - &END &END SUBSYS &END FORCE_EVAL ! Total system - &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME HF_POTENTIALS - &PRINT - &E_DENSITY_CUBE LOW - &END - &END + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ + POTENTIAL_FILE_NAME HF_POTENTIALS &MGRID - CUTOFF 200 - REL_CUTOFF 20 + CUTOFF 200 + REL_CUTOFF 20 &END MGRID &POISSON &END POISSON + &PRINT + &E_DENSITY_CUBE LOW + &END E_DENSITY_CUBE + &END PRINT &QS - REF_EMBED_SUBSYS .TRUE. - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW + REF_EMBED_SUBSYS .TRUE. &OPT_EMBED - REG_LAMBDA 0.00001 - N_ITER 100 - DENS_CONV_INT 0.12 - DENS_CONV_MAX 0.013 - GRID_OPT .TRUE. - TRUST_RAD 0.1 - FAB .TRUE. - VW_CUTOFF 0.05 - VW_SMOOTH_CUT_RANGE 2.0 - &END + DENS_CONV_INT 0.12 + DENS_CONV_MAX 0.013 + FAB .TRUE. + GRID_OPT .TRUE. + N_ITER 100 + REG_LAMBDA 0.00001 + TRUST_RAD 0.1 + VW_CUTOFF 0.05 + VW_SMOOTH_CUT_RANGE 2.0 + &END OPT_EMBED &END QS &SCF - &OT - PRECONDITIONER FULL_ALL - &END - SCF_GUESS ATOMIC MAX_SCF 200 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE @@ -234,55 +233,54 @@ &END DFT &SUBSYS &CELL - ABC [angstrom] 6.000 6.000 6.000 + ABC [angstrom] 6.000 6.000 6.000 &END CELL + &COORD + O 1.75 1.5 0.0 + H 1.0 1.0 0.0 + H 2.5 1.0 0.0 + H 1.75 3.75 0.0 + H 1.75 4.50 0.0 + &END COORD &KIND H - BASIS_SET cc-TZ - POTENTIAL GTH-HF-q1 + BASIS_SET cc-TZ + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET cc-TZ - POTENTIAL GTH-HF-q6 + BASIS_SET cc-TZ + POTENTIAL GTH-HF-q6 &END KIND - &COORD - O 1.75 1.5 0.0 - H 1.0 1.0 0.0 - H 2.5 1.0 0.0 - H 1.75 3.75 0.0 - H 1.75 4.50 0.0 - &END &END SUBSYS &END FORCE_EVAL ! Higher level calculation on subsys 2: here, the same level for the sake of speed - &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME HF_POTENTIALS + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ + POTENTIAL_FILE_NAME HF_POTENTIALS &MGRID - CUTOFF 200 - REL_CUTOFF 20 + CUTOFF 200 + REL_CUTOFF 20 &END MGRID &POISSON &END POISSON &QS - HIGH_LEVEL_EMBED_SUBSYS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + HIGH_LEVEL_EMBED_SUBSYS + METHOD GPW &END QS &SCF - &OT - PRECONDITIONER FULL_ALL - &END - SCF_GUESS ATOMIC MAX_SCF 200 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE @@ -291,20 +289,19 @@ &END DFT &SUBSYS &CELL - ABC [angstrom] 6.000 6.000 6.000 + ABC [angstrom] 6.000 6.000 6.000 &END CELL + &COORD + H 1.75 3.75 0.0 + H 1.75 4.50 0.0 + &END COORD &KIND H - BASIS_SET cc-TZ - POTENTIAL GTH-HF-q1 + BASIS_SET cc-TZ + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET cc-TZ - POTENTIAL GTH-HF-q6 + BASIS_SET cc-TZ + POTENTIAL GTH-HF-q6 &END KIND - &COORD - H 1.75 3.75 0.0 - H 1.75 4.50 0.0 - &END &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-embed/H2O_H2_pbe_baerends_uks.inp b/tests/QS/regtest-embed/H2O_H2_pbe_baerends_uks.inp index 0b9088004d..d855d7abe6 100644 --- a/tests/QS/regtest-embed/H2O_H2_pbe_baerends_uks.inp +++ b/tests/QS/regtest-embed/H2O_H2_pbe_baerends_uks.inp @@ -2,110 +2,111 @@ ! Closed shell grid-based optimization of the embedding potential ! &GLOBAL - PROJECT h2o_h2_pbe_leeuwen_uks PRINT_LEVEL MEDIUM + PROJECT h2o_h2_pbe_leeuwen_uks RUN_TYPE ENERGY &END GLOBAL + &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 2 3 4 5 - MULTIPLE_SUBSYS T -&END + FORCE_EVAL_ORDER 2 3 4 5 + MULTIPLE_SUBSYS T +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL - METHOD EMBED - &EMBED - NGROUPS 1 - &MAPPING - &FORCE_EVAL_EMBED - &FRAGMENT 1 - 1 3 - &END - &FRAGMENT 2 - 4 5 - &END - &FRAGMENT 3 - 1 5 - &END - &END - &FORCE_EVAL 1 - &FRAGMENT 1 - 1 3 - MAP 1 - &END - &END - &FORCE_EVAL 2 - &FRAGMENT 1 - 1 2 - MAP 2 - &END - &END - &FORCE_EVAL 3 - &FRAGMENT 1 - 1 5 - MAP 3 - &END - &END - &FORCE_EVAL 4 - &FRAGMENT 1 - 1 2 - MAP 2 - &END - &END - &END - &END EMBED + METHOD EMBED + &EMBED + NGROUPS 1 + &MAPPING + &FORCE_EVAL 1 + &FRAGMENT 1 + 1 3 + MAP 1 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL 2 + &FRAGMENT 1 + 1 2 + MAP 2 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL 3 + &FRAGMENT 1 + 1 5 + MAP 3 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL 4 + &FRAGMENT 1 + 1 2 + MAP 2 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL_EMBED + &FRAGMENT 1 + 1 3 + &END FRAGMENT + &FRAGMENT 2 + 4 5 + &END FRAGMENT + &FRAGMENT 3 + 1 5 + &END FRAGMENT + &END FORCE_EVAL_EMBED + &END MAPPING + &END EMBED &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL + &COORD + O 1.75 1.5 0.0 + H 1.0 1.0 0.0 + H 2.5 1.0 0.0 + H 1.75 2.75 0.0 + H 1.75 3.50 0.0 + &END COORD &KIND H - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q6 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q6 &END KIND - &COORD - O 1.75 1.5 0.0 - H 1.0 1.0 0.0 - H 2.5 1.0 0.0 - H 1.75 2.75 0.0 - H 1.75 3.50 0.0 - &END &END SUBSYS &END FORCE_EVAL ! Subsys 1 - &FORCE_EVAL METHOD Quickstep &DFT - UKS .TRUE. + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ MULTIPLICITY 1 - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME HF_POTENTIALS + POTENTIAL_FILE_NAME HF_POTENTIALS + UKS .TRUE. &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - &OT - PRECONDITIONER FULL_ALL - &END - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE @@ -114,57 +115,56 @@ &END DFT &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL + &COORD + O 1.75 1.5 0.0 + H 1.0 1.0 0.0 + H 2.5 1.0 0.0 + &END COORD &KIND H - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q6 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q6 &END KIND - &COORD - O 1.75 1.5 0.0 - H 1.0 1.0 0.0 - H 2.5 1.0 0.0 - &END &END SUBSYS &END FORCE_EVAL ! Subsys 2 - &FORCE_EVAL METHOD Quickstep &DFT - UKS .TRUE. + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ MULTIPLICITY 1 - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME HF_POTENTIALS + POTENTIAL_FILE_NAME HF_POTENTIALS + UKS .TRUE. &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON &END POISSON &QS CLUSTER_EMBED_SUBSYS .TRUE. - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - &OT - PRECONDITIONER FULL_ALL - &END - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE @@ -173,70 +173,69 @@ &END DFT &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL + &COORD + H 1.75 2.75 0.0 + H 1.75 3.50 0.0 + &END COORD &KIND H - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q6 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q6 &END KIND - &COORD - H 1.75 2.75 0.0 - H 1.75 3.50 0.0 - &END &END SUBSYS &END FORCE_EVAL ! Total system - &FORCE_EVAL METHOD Quickstep &DFT - UKS .TRUE. + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ MULTIPLICITY 1 - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME HF_POTENTIALS - &PRINT - &E_DENSITY_CUBE LOW - &END - &END + POTENTIAL_FILE_NAME HF_POTENTIALS + UKS .TRUE. &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON &END POISSON + &PRINT + &E_DENSITY_CUBE LOW + &END E_DENSITY_CUBE + &END PRINT &QS - REF_EMBED_SUBSYS .TRUE. - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW + REF_EMBED_SUBSYS .TRUE. &OPT_EMBED - REG_LAMBDA 0.00001 - N_ITER 50 - DENS_CONV_INT 0.7 - DENS_CONV_MAX 0.07 - GRID_OPT .TRUE. - TRUST_RAD 0.1 - POT_GUESS Fermi_Amaldi - LEEUWEN-BAERENDS .TRUE. - &END + DENS_CONV_INT 0.7 + DENS_CONV_MAX 0.07 + GRID_OPT .TRUE. + LEEUWEN-BAERENDS .TRUE. + N_ITER 50 + POT_GUESS Fermi_Amaldi + REG_LAMBDA 0.00001 + TRUST_RAD 0.1 + &END OPT_EMBED &END QS &SCF - &OT - PRECONDITIONER FULL_ALL - &END - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE @@ -245,96 +244,93 @@ &END DFT &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL + &COORD + O 1.75 1.5 0.0 + H 1.0 1.0 0.0 + H 2.5 1.0 0.0 + H 1.75 2.75 0.0 + H 1.75 3.50 0.0 + &END COORD &KIND H - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q6 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q6 &END KIND - &COORD - O 1.75 1.5 0.0 - H 1.0 1.0 0.0 - H 2.5 1.0 0.0 - H 1.75 2.75 0.0 - H 1.75 3.50 0.0 - &END &END SUBSYS &END FORCE_EVAL ! Higher level calculation on subsys 2 - &FORCE_EVAL METHOD Quickstep &DFT - UKS .TRUE. + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ MULTIPLICITY 1 - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME HF_POTENTIALS + POTENTIAL_FILE_NAME HF_POTENTIALS + UKS .TRUE. &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON &END POISSON &QS - HIGH_LEVEL_EMBED_SUBSYS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + HIGH_LEVEL_EMBED_SUBSYS + METHOD GPW &END QS &SCF - &OT - PRECONDITIONER FULL_ALL - &END - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF FRACTION 0.25 &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.45 - T_C_G_DATA t_c_g.dat - &END - - &END + CUTOFF_RADIUS 2.45 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &END HF + &XC_FUNCTIONAL PBE + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL + &COORD + H 1.75 2.75 0.0 + H 1.75 3.50 0.0 + &END COORD &KIND H - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q6 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q6 &END KIND - &COORD - H 1.75 2.75 0.0 - H 1.75 3.50 0.0 - &END &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-embed/H2O_H2_pbe_grid.inp b/tests/QS/regtest-embed/H2O_H2_pbe_grid.inp index dcac400f2f..fab572af66 100644 --- a/tests/QS/regtest-embed/H2O_H2_pbe_grid.inp +++ b/tests/QS/regtest-embed/H2O_H2_pbe_grid.inp @@ -2,108 +2,109 @@ ! Closed shell grid-based optimization of the embedding potential ! &GLOBAL - PROJECT h2o_h2_pbe_grid PRINT_LEVEL MEDIUM + PROJECT h2o_h2_pbe_grid RUN_TYPE ENERGY &END GLOBAL + &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 2 3 4 5 - MULTIPLE_SUBSYS T -&END + FORCE_EVAL_ORDER 2 3 4 5 + MULTIPLE_SUBSYS T +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL - METHOD EMBED - &EMBED - NGROUPS 1 - &MAPPING - &FORCE_EVAL_EMBED - &FRAGMENT 1 - 1 3 - &END - &FRAGMENT 2 - 4 5 - &END - &FRAGMENT 3 - 1 5 - &END - &END - &FORCE_EVAL 1 - &FRAGMENT 1 - 1 3 - MAP 1 - &END - &END - &FORCE_EVAL 2 - &FRAGMENT 1 - 1 2 - MAP 2 - &END - &END - &FORCE_EVAL 3 - &FRAGMENT 1 - 1 5 - MAP 3 - &END - &END - &FORCE_EVAL 4 - &FRAGMENT 1 - 1 2 - MAP 2 - &END - &END - &END - &END EMBED + METHOD EMBED + &EMBED + NGROUPS 1 + &MAPPING + &FORCE_EVAL 1 + &FRAGMENT 1 + 1 3 + MAP 1 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL 2 + &FRAGMENT 1 + 1 2 + MAP 2 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL 3 + &FRAGMENT 1 + 1 5 + MAP 3 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL 4 + &FRAGMENT 1 + 1 2 + MAP 2 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL_EMBED + &FRAGMENT 1 + 1 3 + &END FRAGMENT + &FRAGMENT 2 + 4 5 + &END FRAGMENT + &FRAGMENT 3 + 1 5 + &END FRAGMENT + &END FORCE_EVAL_EMBED + &END MAPPING + &END EMBED &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL + &COORD + O 1.75 1.5 0.0 + H 1.0 1.0 0.0 + H 2.5 1.0 0.0 + H 1.75 2.75 0.0 + H 1.75 3.50 0.0 + &END COORD &KIND H - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q6 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q6 &END KIND - &COORD - O 1.75 1.5 0.0 - H 1.0 1.0 0.0 - H 2.5 1.0 0.0 - H 1.75 2.75 0.0 - H 1.75 3.50 0.0 - &END &END SUBSYS &END FORCE_EVAL ! Subsys 1 - &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME HF_POTENTIALS + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ + POTENTIAL_FILE_NAME HF_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - &OT - PRECONDITIONER FULL_ALL - &END - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE @@ -112,55 +113,54 @@ &END DFT &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL + &COORD + O 1.75 1.5 0.0 + H 1.0 1.0 0.0 + H 2.5 1.0 0.0 + &END COORD &KIND H - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q6 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q6 &END KIND - &COORD - O 1.75 1.5 0.0 - H 1.0 1.0 0.0 - H 2.5 1.0 0.0 - &END &END SUBSYS &END FORCE_EVAL ! Subsys 2 - &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME HF_POTENTIALS + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ + POTENTIAL_FILE_NAME HF_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON &END POISSON &QS CLUSTER_EMBED_SUBSYS .TRUE. - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - &OT - PRECONDITIONER FULL_ALL - &END - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE @@ -169,67 +169,66 @@ &END DFT &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL + &COORD + H 1.75 2.75 0.0 + H 1.75 3.50 0.0 + &END COORD &KIND H - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q6 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q6 &END KIND - &COORD - H 1.75 2.75 0.0 - H 1.75 3.50 0.0 - &END &END SUBSYS &END FORCE_EVAL ! Total system - &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME HF_POTENTIALS - &PRINT - &E_DENSITY_CUBE LOW - &END - &END + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ + POTENTIAL_FILE_NAME HF_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON &END POISSON + &PRINT + &E_DENSITY_CUBE LOW + &END E_DENSITY_CUBE + &END PRINT &QS - REF_EMBED_SUBSYS .TRUE. - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW + REF_EMBED_SUBSYS .TRUE. &OPT_EMBED - REG_LAMBDA 0.00001 - N_ITER 50 - DENS_CONV_INT 0.55 - DENS_CONV_MAX 0.03 - GRID_OPT .TRUE. - TRUST_RAD 1.0 - POT_GUESS DIFF - &END + DENS_CONV_INT 0.55 + DENS_CONV_MAX 0.03 + GRID_OPT .TRUE. + N_ITER 50 + POT_GUESS DIFF + REG_LAMBDA 0.00001 + TRUST_RAD 1.0 + &END OPT_EMBED &END QS &SCF - &OT - PRECONDITIONER FULL_ALL - &END - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE @@ -238,94 +237,91 @@ &END DFT &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL + &COORD + O 1.75 1.5 0.0 + H 1.0 1.0 0.0 + H 2.5 1.0 0.0 + H 1.75 2.75 0.0 + H 1.75 3.50 0.0 + &END COORD &KIND H - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q6 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q6 &END KIND - &COORD - O 1.75 1.5 0.0 - H 1.0 1.0 0.0 - H 2.5 1.0 0.0 - H 1.75 2.75 0.0 - H 1.75 3.50 0.0 - &END &END SUBSYS &END FORCE_EVAL ! Higher level calculation on subsys 2 - &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME HF_POTENTIALS + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ + POTENTIAL_FILE_NAME HF_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON &END POISSON &QS - HIGH_LEVEL_EMBED_SUBSYS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + HIGH_LEVEL_EMBED_SUBSYS + METHOD GPW &END QS &SCF - &OT - PRECONDITIONER FULL_ALL - &END - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF FRACTION 0.25 &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.45 - T_C_G_DATA t_c_g.dat - &END - - &END + CUTOFF_RADIUS 2.45 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &END HF + &XC_FUNCTIONAL PBE + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL + &COORD + H 1.75 2.75 0.0 + H 1.75 3.50 0.0 + &END COORD &KIND H - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q6 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q6 &END KIND - &COORD - H 1.75 2.75 0.0 - H 1.75 3.50 0.0 - &END &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-embed/H2O_H2_pbe_mp2.inp b/tests/QS/regtest-embed/H2O_H2_pbe_mp2.inp index 13399d8319..0c2bb0e06f 100644 --- a/tests/QS/regtest-embed/H2O_H2_pbe_mp2.inp +++ b/tests/QS/regtest-embed/H2O_H2_pbe_mp2.inp @@ -2,108 +2,109 @@ ! MP2 (H2) embedded in PBE (H2 and H2O) ! &GLOBAL - PROJECT h2o_h2_pbe_mp2 PRINT_LEVEL HIGH + PROJECT h2o_h2_pbe_mp2 RUN_TYPE ENERGY &END GLOBAL + &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 2 3 4 5 - MULTIPLE_SUBSYS T -&END + FORCE_EVAL_ORDER 2 3 4 5 + MULTIPLE_SUBSYS T +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL - METHOD EMBED - &EMBED - NGROUPS 1 - &MAPPING - &FORCE_EVAL_EMBED - &FRAGMENT 1 - 1 3 - &END - &FRAGMENT 2 - 4 5 - &END - &FRAGMENT 3 - 1 5 - &END - &END - &FORCE_EVAL 1 - &FRAGMENT 1 - 1 3 - MAP 1 - &END - &END - &FORCE_EVAL 2 - &FRAGMENT 1 - 1 2 - MAP 2 - &END - &END - &FORCE_EVAL 3 - &FRAGMENT 1 - 1 5 - MAP 3 - &END - &END - &FORCE_EVAL 4 - &FRAGMENT 1 - 1 2 - MAP 2 - &END - &END - &END - &END EMBED + METHOD EMBED + &EMBED + NGROUPS 1 + &MAPPING + &FORCE_EVAL 1 + &FRAGMENT 1 + 1 3 + MAP 1 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL 2 + &FRAGMENT 1 + 1 2 + MAP 2 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL 3 + &FRAGMENT 1 + 1 5 + MAP 3 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL 4 + &FRAGMENT 1 + 1 2 + MAP 2 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL_EMBED + &FRAGMENT 1 + 1 3 + &END FRAGMENT + &FRAGMENT 2 + 4 5 + &END FRAGMENT + &FRAGMENT 3 + 1 5 + &END FRAGMENT + &END FORCE_EVAL_EMBED + &END MAPPING + &END EMBED &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL + &COORD + O 1.75 1.5 0.0 + H 1.0 1.0 0.0 + H 2.5 1.0 0.0 + H 1.75 2.75 0.0 + H 1.75 3.50 0.0 + &END COORD &KIND H - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q6 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q6 &END KIND - &COORD - O 1.75 1.5 0.0 - H 1.0 1.0 0.0 - H 2.5 1.0 0.0 - H 1.75 2.75 0.0 - H 1.75 3.50 0.0 - &END &END SUBSYS &END FORCE_EVAL ! Subsys 1 - &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME HF_POTENTIALS + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ + POTENTIAL_FILE_NAME HF_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - &OT - PRECONDITIONER FULL_ALL - &END - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE @@ -112,55 +113,54 @@ &END DFT &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL + &COORD + O 1.75 1.5 0.0 + H 1.0 1.0 0.0 + H 2.5 1.0 0.0 + &END COORD &KIND H - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q6 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q6 &END KIND - &COORD - O 1.75 1.5 0.0 - H 1.0 1.0 0.0 - H 2.5 1.0 0.0 - &END &END SUBSYS &END FORCE_EVAL ! Subsys 2 - &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME HF_POTENTIALS + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ + POTENTIAL_FILE_NAME HF_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON &END POISSON &QS CLUSTER_EMBED_SUBSYS .TRUE. - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - &OT - PRECONDITIONER FULL_ALL - &END - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE @@ -169,66 +169,65 @@ &END DFT &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL + &COORD + H 1.75 2.75 0.0 + H 1.75 3.50 0.0 + &END COORD &KIND H - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q6 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q6 &END KIND - &COORD - H 1.75 2.75 0.0 - H 1.75 3.50 0.0 - &END &END SUBSYS &END FORCE_EVAL ! Total system - &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME HF_POTENTIALS - &PRINT - &E_DENSITY_CUBE LOW - &END - &END + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ + POTENTIAL_FILE_NAME HF_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON &END POISSON + &PRINT + &E_DENSITY_CUBE LOW + &END E_DENSITY_CUBE + &END PRINT &QS - REF_EMBED_SUBSYS .TRUE. - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW + REF_EMBED_SUBSYS .TRUE. &OPT_EMBED - REG_LAMBDA 0.00001 - N_ITER 3 - DENS_CONV_INT 0.5 - DENS_CONV_MAX 0.025 - OPTIMIZER QUASI_NEWTON - GRID_OPT .FALSE. - &END + DENS_CONV_INT 0.5 + DENS_CONV_MAX 0.025 + GRID_OPT .FALSE. + N_ITER 3 + OPTIMIZER QUASI_NEWTON + REG_LAMBDA 0.00001 + &END OPT_EMBED &END QS &SCF - &OT - PRECONDITIONER FULL_ALL - &END - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE @@ -237,101 +236,99 @@ &END DFT &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL + &COORD + O 1.75 1.5 0.0 + H 1.0 1.0 0.0 + H 2.5 1.0 0.0 + H 1.75 2.75 0.0 + H 1.75 3.50 0.0 + &END COORD &KIND H - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q6 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q6 &END KIND - &COORD - O 1.75 1.5 0.0 - H 1.0 1.0 0.0 - H 2.5 1.0 0.0 - H 1.75 2.75 0.0 - H 1.75 3.50 0.0 - &END &END SUBSYS &END FORCE_EVAL ! Higher level calculation on subsys 2 - &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME HF_POTENTIALS + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ + POTENTIAL_FILE_NAME HF_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON &END POISSON &QS - HIGH_LEVEL_EMBED_SUBSYS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + HIGH_LEVEL_EMBED_SUBSYS + METHOD GPW &END QS &SCF - &OT - PRECONDITIONER FULL_ALL - &END - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF + &HF FRACTION 1.0000000 &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.45 - T_C_G_DATA t_c_g.dat - &END - &END HF + CUTOFF_RADIUS 2.45 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &END HF &WF_CORRELATION - &RI_MP2 - &END + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS &WFC_GPW - CUTOFF 100 + CUTOFF 100 REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS - MEMORY 200. - NUMBER_PROC 1 - &END + &RI_MP2 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL + &COORD + H 1.75 2.75 0.0 + H 1.75 3.50 0.0 + &END COORD &KIND H - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q6 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q6 &END KIND - &COORD - H 1.75 2.75 0.0 - H 1.75 3.50 0.0 - &END &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-embed/H2O_H2_pbe_rpa_restart.inp b/tests/QS/regtest-embed/H2O_H2_pbe_rpa_restart.inp index bbd9e5f7a0..0d84374e17 100644 --- a/tests/QS/regtest-embed/H2O_H2_pbe_rpa_restart.inp +++ b/tests/QS/regtest-embed/H2O_H2_pbe_rpa_restart.inp @@ -3,108 +3,109 @@ ! restart from the previously optimized ! embedding potential (H2O_H2_pbe.inp) &GLOBAL - PROJECT h2o_h2_pbe_rpa_restart - PRINT_LEVEL HIGH - RUN_TYPE ENERGY PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL HIGH + PROJECT h2o_h2_pbe_rpa_restart + RUN_TYPE ENERGY &END GLOBAL + &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 2 3 4 5 - MULTIPLE_SUBSYS T -&END + FORCE_EVAL_ORDER 2 3 4 5 + MULTIPLE_SUBSYS T +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL - METHOD EMBED - &EMBED - NGROUPS 1 - &MAPPING - &FORCE_EVAL_EMBED - &FRAGMENT 1 - 1 3 - &END - &FRAGMENT 2 - 4 5 - &END - &FRAGMENT 3 - 1 5 - &END - &END - &FORCE_EVAL 1 - &FRAGMENT 1 - 1 3 - MAP 1 - &END - &END - &FORCE_EVAL 2 - &FRAGMENT 1 - 1 2 - MAP 2 - &END - &END - &FORCE_EVAL 3 - &FRAGMENT 1 - 1 5 - MAP 3 - &END - &END - &FORCE_EVAL 4 - &FRAGMENT 1 - 1 2 - MAP 2 - &END - &END - &END - &END EMBED + METHOD EMBED + &EMBED + NGROUPS 1 + &MAPPING + &FORCE_EVAL 1 + &FRAGMENT 1 + 1 3 + MAP 1 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL 2 + &FRAGMENT 1 + 1 2 + MAP 2 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL 3 + &FRAGMENT 1 + 1 5 + MAP 3 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL 4 + &FRAGMENT 1 + 1 2 + MAP 2 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL_EMBED + &FRAGMENT 1 + 1 3 + &END FRAGMENT + &FRAGMENT 2 + 4 5 + &END FRAGMENT + &FRAGMENT 3 + 1 5 + &END FRAGMENT + &END FORCE_EVAL_EMBED + &END MAPPING + &END EMBED &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL + &COORD + O 1.75 1.5 0.0 + H 1.0 1.0 0.0 + H 2.5 1.0 0.0 + H 1.75 2.75 0.0 + H 1.75 3.50 0.0 + &END COORD &KIND H - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q6 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q6 &END KIND - &COORD - O 1.75 1.5 0.0 - H 1.0 1.0 0.0 - H 2.5 1.0 0.0 - H 1.75 2.75 0.0 - H 1.75 3.50 0.0 - &END &END SUBSYS &END FORCE_EVAL ! Subsys 1 - &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME HF_POTENTIALS + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ + POTENTIAL_FILE_NAME HF_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-5 + METHOD GPW &END QS &SCF - &OT - PRECONDITIONER FULL_ALL - &END - SCF_GUESS ATOMIC EPS_SCF 0.001 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE @@ -113,54 +114,53 @@ &END DFT &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL + &COORD + O 1.75 1.5 0.0 + H 1.0 1.0 0.0 + H 2.5 1.0 0.0 + &END COORD &KIND H - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q6 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q6 &END KIND - &COORD - O 1.75 1.5 0.0 - H 1.0 1.0 0.0 - H 2.5 1.0 0.0 - &END &END SUBSYS &END FORCE_EVAL ! Subsys 2 - &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME HF_POTENTIALS + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ + POTENTIAL_FILE_NAME HF_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON &END POISSON &QS CLUSTER_EMBED_SUBSYS .TRUE. - METHOD GPW EPS_DEFAULT 1.0E-5 + METHOD GPW &END QS &SCF - &OT - PRECONDITIONER FULL_ALL - &END EPS_SCF 0.001 MAX_SCF 100 + &OT + PRECONDITIONER FULL_ALL + &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE @@ -169,67 +169,66 @@ &END DFT &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL + &COORD + H 1.75 2.75 0.0 + H 1.75 3.50 0.0 + &END COORD &KIND H - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q6 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q6 &END KIND - &COORD - H 1.75 2.75 0.0 - H 1.75 3.50 0.0 - &END &END SUBSYS &END FORCE_EVAL ! Total system - &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME HF_POTENTIALS - &PRINT - &E_DENSITY_CUBE LOW - &END - &END + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ + POTENTIAL_FILE_NAME HF_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON &END POISSON + &PRINT + &E_DENSITY_CUBE LOW + &END E_DENSITY_CUBE + &END PRINT &QS - REF_EMBED_SUBSYS .TRUE. - METHOD GPW EPS_DEFAULT 1.0E-5 + METHOD GPW + REF_EMBED_SUBSYS .TRUE. &OPT_EMBED - REG_LAMBDA 0.00001 - N_ITER 3 - DENS_CONV_INT 0.5 - DENS_CONV_MAX 0.025 - READ_EMBED_POT .TRUE. - EMBED_RESTART_FILE_NAME h2o_h2_pbe_mp2-embed_pot_002-1_0.wfn - OPTIMIZER QUASI_NEWTON - GRID_OPT .FALSE. - &END + DENS_CONV_INT 0.5 + DENS_CONV_MAX 0.025 + EMBED_RESTART_FILE_NAME h2o_h2_pbe_mp2-embed_pot_002-1_0.wfn + GRID_OPT .FALSE. + N_ITER 3 + OPTIMIZER QUASI_NEWTON + READ_EMBED_POT .TRUE. + REG_LAMBDA 0.00001 + &END OPT_EMBED &END QS &SCF - &OT - PRECONDITIONER FULL_ALL - &END - SCF_GUESS ATOMIC EPS_SCF 0.001 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE @@ -238,67 +237,66 @@ &END DFT &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL + &COORD + O 1.75 1.5 0.0 + H 1.0 1.0 0.0 + H 2.5 1.0 0.0 + H 1.75 2.75 0.0 + H 1.75 3.50 0.0 + &END COORD &KIND H - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q6 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q6 &END KIND - &COORD - O 1.75 1.5 0.0 - H 1.0 1.0 0.0 - H 2.5 1.0 0.0 - H 1.75 2.75 0.0 - H 1.75 3.50 0.0 - &END &END SUBSYS &END FORCE_EVAL ! Higher level calculation on subsys 2 - &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME HF_POTENTIALS + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ + POTENTIAL_FILE_NAME HF_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON &END POISSON &QS - HIGH_LEVEL_EMBED_SUBSYS - METHOD GPW EPS_DEFAULT 1.0E-5 EPS_PGF_ORB 1.0E-30 + HIGH_LEVEL_EMBED_SUBSYS + METHOD GPW &END QS &SCF - &OT - PRECONDITIONER FULL_ALL - &END - SCF_GUESS ATOMIC EPS_SCF 0.001 - &END + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT + &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS &WFC_GPW - CUTOFF 100 + CUTOFF 100 REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS &RI_RPA - RPA_NUM_QUAD_POINTS 8 MINIMAX + RPA_NUM_QUAD_POINTS 8 &HF FRACTION 1.0000000 &SCREENING @@ -307,29 +305,28 @@ &END SCREENING &END HF &END RI_RPA - MEMORY 200. - NUMBER_PROC 1 - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL + &COORD + H 1.75 2.75 0.0 + H 1.75 3.50 0.0 + &END COORD &KIND H - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q6 + BASIS_SET cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q6 &END KIND - &COORD - H 1.75 2.75 0.0 - H 1.75 3.50 0.0 - &END &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-embed/H2_H4_pbe_pbe0_const_pot.inp b/tests/QS/regtest-embed/H2_H4_pbe_pbe0_const_pot.inp index b4c151585a..29bc7bbdb8 100644 --- a/tests/QS/regtest-embed/H2_H4_pbe_pbe0_const_pot.inp +++ b/tests/QS/regtest-embed/H2_H4_pbe_pbe0_const_pot.inp @@ -3,116 +3,117 @@ ! and adding a constant part to the embedding potential ! &GLOBAL - PROJECT h4_h8_pbe_pbe0_4_const PRINT_LEVEL HIGH + PROJECT h4_h8_pbe_pbe0_4_const RUN_TYPE ENERGY &END GLOBAL + &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 2 3 4 5 - MULTIPLE_SUBSYS T -&END + FORCE_EVAL_ORDER 2 3 4 5 + MULTIPLE_SUBSYS T +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL - METHOD EMBED - &EMBED - NGROUPS 1 - &MAPPING - &FORCE_EVAL_EMBED - &FRAGMENT 1 - 1 2 - &END - &FRAGMENT 2 - 3 4 - &END - &FRAGMENT 3 - 1 4 - &END - &END - &FORCE_EVAL 1 - &FRAGMENT 1 - 1 2 - MAP 1 - &END - &END - &FORCE_EVAL 2 - &FRAGMENT 1 - 1 2 - MAP 2 - &END - &END - &FORCE_EVAL 3 - &FRAGMENT 1 - 1 4 - MAP 3 - &END - &END - &FORCE_EVAL 4 - &FRAGMENT 1 - 1 2 - MAP 2 - &END - &END - &END - &END EMBED + METHOD EMBED + &EMBED + NGROUPS 1 + &MAPPING + &FORCE_EVAL 1 + &FRAGMENT 1 + 1 2 + MAP 1 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL 2 + &FRAGMENT 1 + 1 2 + MAP 2 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL 3 + &FRAGMENT 1 + 1 4 + MAP 3 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL 4 + &FRAGMENT 1 + 1 2 + MAP 2 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL_EMBED + &FRAGMENT 1 + 1 2 + &END FRAGMENT + &FRAGMENT 2 + 3 4 + &END FRAGMENT + &FRAGMENT 3 + 1 4 + &END FRAGMENT + &END FORCE_EVAL_EMBED + &END MAPPING + &END EMBED &SUBSYS &CELL - ABC [angstrom] 4.000 4.000 4.000 + ABC [angstrom] 4.000 4.000 4.000 PERIODIC NONE &END CELL + &COORD + H 6.7935 6.0 4.0 + H 7.3225 6.0 4.0 + H 6.2645 6.0 4.0 + H 5.7355 6.0 4.0 + &END COORD &KIND H - BASIS_SET cc-DZ - BASIS_SET RI_AUX RI_TZ + BASIS_SET cc-DZ + BASIS_SET RI_AUX RI_TZ !POTENTIAL GTH-PBE-q1 - POTENTIAL GTH-HF-q1 + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET cc-DZ - BASIS_SET RI_AUX RI_TZ + BASIS_SET cc-DZ + BASIS_SET RI_AUX RI_TZ !POTENTIAL GTH-PBE-q6 - POTENTIAL GTH-HF-q6 + POTENTIAL GTH-HF-q6 &END KIND - &COORD -H 6.7935 6.0 4.0 -H 7.3225 6.0 4.0 -H 6.2645 6.0 4.0 -H 5.7355 6.0 4.0 - &END &END SUBSYS &END FORCE_EVAL ! Subsys 1 - &FORCE_EVAL METHOD Quickstep &DFT - &PRINT - &E_DENSITY_CUBE MEDIUM - &END - &END - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ !POTENTIAL_FILE_NAME GTH_POTENTIALS - POTENTIAL_FILE_NAME HF_POTENTIALS + POTENTIAL_FILE_NAME HF_POTENTIALS + &MGRID + CUTOFF 100 + REL_CUTOFF 20 + &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON - &MGRID - CUTOFF 100 - REL_CUTOFF 20 - &END MGRID + &PRINT + &E_DENSITY_CUBE MEDIUM + &END E_DENSITY_CUBE + &END PRINT &QS METHOD GPW &END QS &SCF - &OT - PRECONDITIONER FULL_ALL - &END - SCF_GUESS ATOMIC EPS_SCF 1.0E-6 MAX_SCF 100 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE @@ -121,57 +122,56 @@ H 5.7355 6.0 4.0 &END DFT &SUBSYS &CELL - ABC [angstrom] 4.000 4.000 4.000 + ABC [angstrom] 4.000 4.000 4.000 PERIODIC NONE &END CELL - &KIND H - BASIS_SET cc-DZ - BASIS_SET RI_AUX RI_TZ - !POTENTIAL GTH-PBE-q1 - POTENTIAL GTH-HF-q1 - &END KIND &COORD -H 6.7935 6.0 4.0 -H 7.3225 6.0 4.0 - &END + H 6.7935 6.0 4.0 + H 7.3225 6.0 4.0 + &END COORD + &KIND H + BASIS_SET cc-DZ + BASIS_SET RI_AUX RI_TZ + !POTENTIAL GTH-PBE-q1 + POTENTIAL GTH-HF-q1 + &END KIND &END SUBSYS &END FORCE_EVAL ! Subsys 2 - &FORCE_EVAL METHOD Quickstep &DFT - &PRINT - &E_DENSITY_CUBE MEDIUM - &END - &END - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ !POTENTIAL_FILE_NAME GTH_POTENTIALS - POTENTIAL_FILE_NAME HF_POTENTIALS + POTENTIAL_FILE_NAME HF_POTENTIALS + &MGRID + CUTOFF 100 + REL_CUTOFF 20 + &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON - &MGRID - CUTOFF 100 - REL_CUTOFF 20 - &END MGRID + &PRINT + &E_DENSITY_CUBE MEDIUM + &END E_DENSITY_CUBE + &END PRINT &QS CLUSTER_EMBED_SUBSYS .TRUE. METHOD GPW &END QS &SCF - &OT - PRECONDITIONER FULL_ALL - &END - SCF_GUESS ATOMIC EPS_SCF 1.0E-6 MAX_SCF 100 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE @@ -180,76 +180,75 @@ H 7.3225 6.0 4.0 &END DFT &SUBSYS &CELL - ABC [angstrom] 4.000 4.000 4.000 + ABC [angstrom] 4.000 4.000 4.000 PERIODIC NONE &END CELL + &COORD + H 6.2645 6.0 4.0 + H 5.7355 6.0 4.0 + &END COORD &KIND H - BASIS_SET cc-DZ - BASIS_SET RI_AUX RI_TZ + BASIS_SET cc-DZ + BASIS_SET RI_AUX RI_TZ !POTENTIAL GTH-PBE-q1 - POTENTIAL GTH-HF-q1 + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET cc-DZ - BASIS_SET RI_AUX RI_TZ + BASIS_SET cc-DZ + BASIS_SET RI_AUX RI_TZ !POTENTIAL GTH-PBE-q6 - POTENTIAL GTH-HF-q6 + POTENTIAL GTH-HF-q6 &END KIND - &COORD -H 6.2645 6.0 4.0 -H 5.7355 6.0 4.0 - &END &END SUBSYS &END FORCE_EVAL ! Total system - &FORCE_EVAL METHOD Quickstep &DFT - &PRINT - &E_DENSITY_CUBE MEDIUM - &END - &END - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ !BASIS_SET_FILE_NAME HFX_BASIS !POTENTIAL_FILE_NAME GTH_POTENTIALS - POTENTIAL_FILE_NAME HF_POTENTIALS + POTENTIAL_FILE_NAME HF_POTENTIALS + &MGRID + CUTOFF 100 + REL_CUTOFF 20 + &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON - &MGRID - CUTOFF 100 - REL_CUTOFF 20 - &END MGRID + &PRINT + &E_DENSITY_CUBE MEDIUM + &END E_DENSITY_CUBE + &END PRINT &QS - REF_EMBED_SUBSYS .TRUE. METHOD GPW + REF_EMBED_SUBSYS .TRUE. &OPT_EMBED - REG_LAMBDA 0.00001 - N_ITER 50 - TRUST_RAD 0.1 - DENS_CONV_INT 1.35 - DENS_CONV_MAX 0.2 - POT_GUESS Fermi_Amaldi - OPTIMIZER LEVEL_SHIFT - GRID_OPT .FALSE. - &EMBED_POT_CUBE MEDIUM - &END - &END + DENS_CONV_INT 1.35 + DENS_CONV_MAX 0.2 + GRID_OPT .FALSE. + N_ITER 50 + OPTIMIZER LEVEL_SHIFT + POT_GUESS Fermi_Amaldi + REG_LAMBDA 0.00001 + TRUST_RAD 0.1 + &EMBED_POT_CUBE MEDIUM + &END EMBED_POT_CUBE + &END OPT_EMBED &END QS &SCF - &OT - PRECONDITIONER FULL_ALL - &END - SCF_GUESS ATOMIC EPS_SCF 1.0E-6 MAX_SCF 100 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE @@ -258,92 +257,89 @@ H 5.7355 6.0 4.0 &END DFT &SUBSYS &CELL - ABC [angstrom] 4.000 4.000 4.000 + ABC [angstrom] 4.000 4.000 4.000 PERIODIC NONE &END CELL - &KIND H - BASIS_SET cc-DZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 - &END KIND &COORD -H 6.7935 6.0 4.0 -H 7.3225 6.0 4.0 -H 6.2645 6.0 4.0 -H 5.7355 6.0 4.0 - &END + H 6.7935 6.0 4.0 + H 7.3225 6.0 4.0 + H 6.2645 6.0 4.0 + H 5.7355 6.0 4.0 + &END COORD + &KIND H + BASIS_SET cc-DZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 + &END KIND &END SUBSYS &END FORCE_EVAL ! Higher level calculation on subsys 2 - &FORCE_EVAL METHOD Quickstep &DFT - &PRINT - &E_DENSITY_CUBE MEDIUM - &END - &END - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ !POTENTIAL_FILE_NAME GTH_POTENTIALS - POTENTIAL_FILE_NAME HF_POTENTIALS + POTENTIAL_FILE_NAME HF_POTENTIALS + &MGRID + CUTOFF 100 + REL_CUTOFF 20 + &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON - &MGRID - CUTOFF 100 - REL_CUTOFF 20 - &END MGRID + &PRINT + &E_DENSITY_CUBE MEDIUM + &END E_DENSITY_CUBE + &END PRINT &QS HIGH_LEVEL_EMBED_SUBSYS METHOD GPW &END QS &SCF - &OT - PRECONDITIONER FULL_ALL - &END - SCF_GUESS ATOMIC EPS_SCF 1.0E-6 MAX_SCF 100 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF FRACTION 0.25 &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 4.95 - T_C_G_DATA t_c_g.dat - &END - - &END + CUTOFF_RADIUS 4.95 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &END HF + &XC_FUNCTIONAL PBE + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 4.000 4.000 4.000 + ABC [angstrom] 4.000 4.000 4.000 PERIODIC NONE &END CELL - &KIND H - BASIS_SET cc-DZ - BASIS_SET RI_AUX RI_TZ - !POTENTIAL GTH-PBE-q1 - POTENTIAL GTH-HF-q1 - &END KIND &COORD -H 6.2645 6.0 4.0 -H 5.7355 6.0 4.0 - &END + H 6.2645 6.0 4.0 + H 5.7355 6.0 4.0 + &END COORD + &KIND H + BASIS_SET cc-DZ + BASIS_SET RI_AUX RI_TZ + !POTENTIAL GTH-PBE-q1 + POTENTIAL GTH-HF-q1 + &END KIND &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-embed/H_H_given_embed.inp b/tests/QS/regtest-embed/H_H_given_embed.inp index ad3e21e81b..df79f73263 100644 --- a/tests/QS/regtest-embed/H_H_given_embed.inp +++ b/tests/QS/regtest-embed/H_H_given_embed.inp @@ -3,21 +3,21 @@ ! with restart from potetnials in cube format ! &GLOBAL - PROJECT h_h_given_embed PRINT_LEVEL MEDIUM + PROJECT h_h_given_embed RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD Quickstep &DFT - UKS .TRUE. + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ MULTIPLICITY 2 - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME HF_POTENTIALS + POTENTIAL_FILE_NAME HF_POTENTIALS + UKS .TRUE. &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON &END POISSON @@ -25,51 +25,49 @@ DFET_EMBEDDED .TRUE. EMBED_CUBE_FILE_NAME h_h_pbe_pbe0_triplet_grid_restart_cube-spin_embed_pot_001-1_0.cube EMBED_SPIN_CUBE_FILE_NAME h_h_pbe_pbe0_triplet_grid_restart_cube-embed_pot_001-1_0.cube - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - &OT - PRECONDITIONER FULL_ALL - &END - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF FRACTION 0.25 &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.45 - T_C_G_DATA t_c_g.dat - &END - - &END + CUTOFF_RADIUS 2.45 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &END HF + &XC_FUNCTIONAL PBE + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL - &KIND H - BASIS_SET ORB cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 - &END KIND &COORD - H 1.75 4.25 0.0 - &END + H 1.75 4.25 0.0 + &END COORD + &KIND H + BASIS_SET ORB cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 + &END KIND &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-embed/H_H_pbe_pbe0_singlet_roks.inp b/tests/QS/regtest-embed/H_H_pbe_pbe0_singlet_roks.inp index a7657ad993..b1ce859f59 100644 --- a/tests/QS/regtest-embed/H_H_pbe_pbe0_singlet_roks.inp +++ b/tests/QS/regtest-embed/H_H_pbe_pbe0_singlet_roks.inp @@ -1,102 +1,103 @@ &GLOBAL - PROJECT h_h_pbe_pbe0_roks PRINT_LEVEL MEDIUM + PROJECT h_h_pbe_pbe0_roks RUN_TYPE ENERGY &END GLOBAL + &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 2 3 4 5 - MULTIPLE_SUBSYS T -&END + FORCE_EVAL_ORDER 2 3 4 5 + MULTIPLE_SUBSYS T +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL - METHOD EMBED - &EMBED - NGROUPS 1 - &MAPPING - &FORCE_EVAL_EMBED - &FRAGMENT 1 - 1 1 - &END - &FRAGMENT 2 - 2 2 - &END - &FRAGMENT 3 - 1 2 - &END - &END - &FORCE_EVAL 1 - &FRAGMENT 1 - 1 1 - MAP 1 - &END - &END - &FORCE_EVAL 2 - &FRAGMENT 1 - 1 1 - MAP 2 - &END - &END - &FORCE_EVAL 3 - &FRAGMENT 1 - 1 2 - MAP 3 - &END - &END - &FORCE_EVAL 4 - &FRAGMENT 1 - 1 1 - MAP 2 - &END - &END - &END - &END EMBED + METHOD EMBED + &EMBED + NGROUPS 1 + &MAPPING + &FORCE_EVAL 1 + &FRAGMENT 1 + 1 1 + MAP 1 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL 2 + &FRAGMENT 1 + 1 1 + MAP 2 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL 3 + &FRAGMENT 1 + 1 2 + MAP 3 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL 4 + &FRAGMENT 1 + 1 1 + MAP 2 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL_EMBED + &FRAGMENT 1 + 1 1 + &END FRAGMENT + &FRAGMENT 2 + 2 2 + &END FRAGMENT + &FRAGMENT 3 + 1 2 + &END FRAGMENT + &END FORCE_EVAL_EMBED + &END MAPPING + &END EMBED &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL + &COORD + H 1.75 2.75 0.0 + H 1.75 4.25 0.0 + &END COORD &KIND H - BASIS_SET ORB cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 + BASIS_SET ORB cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET ORB cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q6 + BASIS_SET ORB cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q6 &END KIND - &COORD - H 1.75 2.75 0.0 - H 1.75 4.25 0.0 - &END &END SUBSYS &END FORCE_EVAL ! Subsys 1 - &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME HF_POTENTIALS - ROKS .TRUE. + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ MULTIPLICITY 2 + POTENTIAL_FILE_NAME HF_POTENTIALS + ROKS .TRUE. &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE @@ -105,47 +106,46 @@ &END DFT &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL - &KIND H - BASIS_SET ORB cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 - &END KIND &COORD - H 1.75 2.75 0.0 - &END + H 1.75 2.75 0.0 + &END COORD + &KIND H + BASIS_SET ORB cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 + &END KIND &END SUBSYS &END FORCE_EVAL ! Subsys 2 - &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME HF_POTENTIALS - ROKS .TRUE. + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ MULTIPLICITY 2 + POTENTIAL_FILE_NAME HF_POTENTIALS + ROKS .TRUE. &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON &END POISSON &QS CLUSTER_EMBED_SUBSYS .TRUE. - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE @@ -154,59 +154,58 @@ &END DFT &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL - &KIND H - BASIS_SET ORB cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 - &END KIND &COORD - H 1.75 4.25 0.0 - &END + H 1.75 4.25 0.0 + &END COORD + &KIND H + BASIS_SET ORB cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 + &END KIND &END SUBSYS &END FORCE_EVAL ! Total system - &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME HF_POTENTIALS - &PRINT - &E_DENSITY_CUBE LOW - &END - &END + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ + POTENTIAL_FILE_NAME HF_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON &END POISSON + &PRINT + &E_DENSITY_CUBE LOW + &END E_DENSITY_CUBE + &END PRINT &QS - REF_EMBED_SUBSYS .TRUE. - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW + REF_EMBED_SUBSYS .TRUE. &OPT_EMBED - REG_LAMBDA 0.00001 - N_ITER 50 - DENS_CONV_INT 0.6 - SPIN_DENS_CONV_INT 1.5 - DENS_CONV_MAX 0.1 - SPIN_DENS_CONV_MAX 0.15 - GRID_OPT .FALSE. - OPTIMIZER LEVEL_SHIFT - &END + DENS_CONV_INT 0.6 + DENS_CONV_MAX 0.1 + GRID_OPT .FALSE. + N_ITER 50 + OPTIMIZER LEVEL_SHIFT + REG_LAMBDA 0.00001 + SPIN_DENS_CONV_INT 1.5 + SPIN_DENS_CONV_MAX 0.15 + &END OPT_EMBED &END QS &SCF - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE @@ -215,79 +214,76 @@ &END DFT &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL - &KIND H - BASIS_SET ORB cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 - &END KIND &COORD - H 1.75 2.75 0.0 - H 1.75 3.75 0.0 - &END + H 1.75 2.75 0.0 + H 1.75 3.75 0.0 + &END COORD + &KIND H + BASIS_SET ORB cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 + &END KIND &END SUBSYS &END FORCE_EVAL ! Higher level calculation on subsys 2 - &FORCE_EVAL METHOD Quickstep &DFT - ROKS .TRUE. + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ MULTIPLICITY 2 - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME HF_POTENTIALS + POTENTIAL_FILE_NAME HF_POTENTIALS + ROKS .TRUE. &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON &END POISSON &QS - HIGH_LEVEL_EMBED_SUBSYS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + HIGH_LEVEL_EMBED_SUBSYS + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF FRACTION 0.25 &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.45 - T_C_G_DATA t_c_g.dat - &END - - &END + CUTOFF_RADIUS 2.45 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &END HF + &XC_FUNCTIONAL PBE + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL - &KIND H - BASIS_SET ORB cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 - &END KIND &COORD - H 1.75 4.25 0.0 - &END + H 1.75 4.25 0.0 + &END COORD + &KIND H + BASIS_SET ORB cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 + &END KIND &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-embed/H_H_pbe_pbe0_triplet.inp b/tests/QS/regtest-embed/H_H_pbe_pbe0_triplet.inp index 6717979875..5c3f8d8025 100644 --- a/tests/QS/regtest-embed/H_H_pbe_pbe0_triplet.inp +++ b/tests/QS/regtest-embed/H_H_pbe_pbe0_triplet.inp @@ -1,105 +1,106 @@ &GLOBAL - PROJECT h_h_pbe_pbe0_triplet PRINT_LEVEL MEDIUM + PROJECT h_h_pbe_pbe0_triplet RUN_TYPE ENERGY &END GLOBAL + &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 2 3 4 5 - MULTIPLE_SUBSYS T -&END + FORCE_EVAL_ORDER 2 3 4 5 + MULTIPLE_SUBSYS T +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL - METHOD EMBED - &EMBED - NGROUPS 1 - &MAPPING - &FORCE_EVAL_EMBED - &FRAGMENT 1 - 1 1 - &END - &FRAGMENT 2 - 2 2 - &END - &FRAGMENT 3 - 1 2 - &END - &END - &FORCE_EVAL 1 - &FRAGMENT 1 - 1 1 - MAP 1 - &END - &END - &FORCE_EVAL 2 - &FRAGMENT 1 - 1 1 - MAP 2 - &END - &END - &FORCE_EVAL 3 - &FRAGMENT 1 - 1 2 - MAP 3 - &END - &END - &FORCE_EVAL 4 - &FRAGMENT 1 - 1 1 - MAP 2 - &END - &END - &END - &END EMBED + METHOD EMBED + &EMBED + NGROUPS 1 + &MAPPING + &FORCE_EVAL 1 + &FRAGMENT 1 + 1 1 + MAP 1 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL 2 + &FRAGMENT 1 + 1 1 + MAP 2 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL 3 + &FRAGMENT 1 + 1 2 + MAP 3 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL 4 + &FRAGMENT 1 + 1 1 + MAP 2 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL_EMBED + &FRAGMENT 1 + 1 1 + &END FRAGMENT + &FRAGMENT 2 + 2 2 + &END FRAGMENT + &FRAGMENT 3 + 1 2 + &END FRAGMENT + &END FORCE_EVAL_EMBED + &END MAPPING + &END EMBED &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL + &COORD + H 1.75 2.75 0.0 + H 1.75 4.25 0.0 + &END COORD &KIND H - BASIS_SET ORB cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 + BASIS_SET ORB cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET ORB cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q6 + BASIS_SET ORB cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q6 &END KIND - &COORD - H 1.75 2.75 0.0 - H 1.75 4.25 0.0 - &END &END SUBSYS &END FORCE_EVAL ! Subsys 1 - &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME HF_POTENTIALS - UKS .TRUE. + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ MULTIPLICITY 2 + POTENTIAL_FILE_NAME HF_POTENTIALS + UKS .TRUE. &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - &OT - PRECONDITIONER FULL_ALL - &END - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE @@ -108,50 +109,49 @@ &END DFT &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL - &KIND H - BASIS_SET ORB cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 - &END KIND &COORD - H 1.75 2.75 0.0 - &END + H 1.75 2.75 0.0 + &END COORD + &KIND H + BASIS_SET ORB cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 + &END KIND &END SUBSYS &END FORCE_EVAL ! Subsys 2 - &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME HF_POTENTIALS - UKS .TRUE. + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ MULTIPLICITY 2 + POTENTIAL_FILE_NAME HF_POTENTIALS + UKS .TRUE. &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON &END POISSON &QS CLUSTER_EMBED_SUBSYS .TRUE. - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - &OT - PRECONDITIONER FULL_ALL - &END - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE @@ -160,62 +160,61 @@ &END DFT &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL - &KIND H - BASIS_SET ORB cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 - &END KIND &COORD - H 1.75 4.25 0.0 - &END + H 1.75 4.25 0.0 + &END COORD + &KIND H + BASIS_SET ORB cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 + &END KIND &END SUBSYS &END FORCE_EVAL ! Total system - &FORCE_EVAL METHOD Quickstep &DFT - UKS .TRUE. + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ MULTIPLICITY 3 - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME HF_POTENTIALS - &PRINT - &E_DENSITY_CUBE LOW - &END - &END + POTENTIAL_FILE_NAME HF_POTENTIALS + UKS .TRUE. &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON &END POISSON + &PRINT + &E_DENSITY_CUBE LOW + &END E_DENSITY_CUBE + &END PRINT &QS - REF_EMBED_SUBSYS .TRUE. - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW + REF_EMBED_SUBSYS .TRUE. &OPT_EMBED - REG_LAMBDA 0.00001 - N_ITER 50 - DENS_CONV_INT 0.5 - SPIN_DENS_CONV_INT 0.5 - DENS_CONV_MAX 0.025 - GRID_OPT .FALSE. - &END + DENS_CONV_INT 0.5 + DENS_CONV_MAX 0.025 + GRID_OPT .FALSE. + N_ITER 50 + REG_LAMBDA 0.00001 + SPIN_DENS_CONV_INT 0.5 + &END OPT_EMBED &END QS &SCF - &OT - PRECONDITIONER FULL_ALL - &END - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE @@ -224,82 +223,79 @@ &END DFT &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL - &KIND H - BASIS_SET ORB cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 - &END KIND &COORD - H 1.75 2.75 0.0 - H 1.75 4.25 0.0 - &END + H 1.75 2.75 0.0 + H 1.75 4.25 0.0 + &END COORD + &KIND H + BASIS_SET ORB cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 + &END KIND &END SUBSYS &END FORCE_EVAL ! Higher level calculation on subsys 2 - &FORCE_EVAL METHOD Quickstep &DFT - UKS .TRUE. + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ MULTIPLICITY 2 - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME HF_POTENTIALS + POTENTIAL_FILE_NAME HF_POTENTIALS + UKS .TRUE. &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON &END POISSON &QS - HIGH_LEVEL_EMBED_SUBSYS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + HIGH_LEVEL_EMBED_SUBSYS + METHOD GPW &END QS &SCF - &OT - PRECONDITIONER FULL_ALL - &END - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF FRACTION 0.25 &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.45 - T_C_G_DATA t_c_g.dat - &END - - &END + CUTOFF_RADIUS 2.45 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &END HF + &XC_FUNCTIONAL PBE + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL - &KIND H - BASIS_SET ORB cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 - &END KIND &COORD - H 1.75 4.25 0.0 - &END + H 1.75 4.25 0.0 + &END COORD + &KIND H + BASIS_SET ORB cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 + &END KIND &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-embed/H_H_pbe_pbe0_triplet_grid.inp b/tests/QS/regtest-embed/H_H_pbe_pbe0_triplet_grid.inp index e98214c9dc..00369f1a9d 100644 --- a/tests/QS/regtest-embed/H_H_pbe_pbe0_triplet_grid.inp +++ b/tests/QS/regtest-embed/H_H_pbe_pbe0_triplet_grid.inp @@ -2,107 +2,108 @@ ! Open-shell grid-based optimization of the embedding potential ! &GLOBAL - PROJECT h_h_pbe_pbe0_triplet_grid PRINT_LEVEL MEDIUM + PROJECT h_h_pbe_pbe0_triplet_grid RUN_TYPE ENERGY &END GLOBAL + &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 2 3 4 5 - MULTIPLE_SUBSYS T -&END + FORCE_EVAL_ORDER 2 3 4 5 + MULTIPLE_SUBSYS T +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL - METHOD EMBED - &EMBED - NGROUPS 1 - &MAPPING - &FORCE_EVAL_EMBED - &FRAGMENT 1 - 1 1 - &END - &FRAGMENT 2 - 2 2 - &END - &FRAGMENT 3 - 1 2 - &END - &END - &FORCE_EVAL 1 - &FRAGMENT 1 - 1 1 - MAP 1 - &END - &END - &FORCE_EVAL 2 - &FRAGMENT 1 - 1 1 - MAP 2 - &END - &END - &FORCE_EVAL 3 - &FRAGMENT 1 - 1 2 - MAP 3 - &END - &END - &FORCE_EVAL 4 - &FRAGMENT 1 - 1 1 - MAP 2 - &END - &END - &END - &END EMBED + METHOD EMBED + &EMBED + NGROUPS 1 + &MAPPING + &FORCE_EVAL 1 + &FRAGMENT 1 + 1 1 + MAP 1 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL 2 + &FRAGMENT 1 + 1 1 + MAP 2 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL 3 + &FRAGMENT 1 + 1 2 + MAP 3 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL 4 + &FRAGMENT 1 + 1 1 + MAP 2 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL_EMBED + &FRAGMENT 1 + 1 1 + &END FRAGMENT + &FRAGMENT 2 + 2 2 + &END FRAGMENT + &FRAGMENT 3 + 1 2 + &END FRAGMENT + &END FORCE_EVAL_EMBED + &END MAPPING + &END EMBED &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL + &COORD + H 1.75 2.75 0.0 + H 1.75 4.25 0.0 + &END COORD &KIND H - BASIS_SET ORB cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 + BASIS_SET ORB cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET ORB cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q6 + BASIS_SET ORB cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q6 &END KIND - &COORD - H 1.75 2.75 0.0 - H 1.75 4.25 0.0 - &END &END SUBSYS &END FORCE_EVAL ! Subsys 1 - &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME HF_POTENTIALS - UKS .TRUE. + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ MULTIPLICITY 2 + POTENTIAL_FILE_NAME HF_POTENTIALS + UKS .TRUE. &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - &OT - PRECONDITIONER FULL_ALL - &END - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE @@ -111,50 +112,49 @@ &END DFT &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL - &KIND H - BASIS_SET ORB cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 - &END KIND &COORD - H 1.75 2.75 0.0 - &END + H 1.75 2.75 0.0 + &END COORD + &KIND H + BASIS_SET ORB cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 + &END KIND &END SUBSYS &END FORCE_EVAL ! Subsys 2 - &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME HF_POTENTIALS - UKS .TRUE. + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ MULTIPLICITY 2 + POTENTIAL_FILE_NAME HF_POTENTIALS + UKS .TRUE. &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON &END POISSON &QS CLUSTER_EMBED_SUBSYS .TRUE. - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - &OT - PRECONDITIONER FULL_ALL - &END - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE @@ -163,65 +163,64 @@ &END DFT &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL - &KIND H - BASIS_SET ORB cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 - &END KIND &COORD - H 1.75 4.25 0.0 - &END + H 1.75 4.25 0.0 + &END COORD + &KIND H + BASIS_SET ORB cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 + &END KIND &END SUBSYS &END FORCE_EVAL ! Total system - &FORCE_EVAL METHOD Quickstep &DFT - UKS .TRUE. + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ MULTIPLICITY 3 - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME HF_POTENTIALS - &PRINT - &E_DENSITY_CUBE LOW - &END - &END + POTENTIAL_FILE_NAME HF_POTENTIALS + UKS .TRUE. &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON &END POISSON + &PRINT + &E_DENSITY_CUBE LOW + &END E_DENSITY_CUBE + &END PRINT &QS - REF_EMBED_SUBSYS .TRUE. - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW + REF_EMBED_SUBSYS .TRUE. &OPT_EMBED - REG_LAMBDA 0.00001 - N_ITER 50 - DENS_CONV_INT 0.2 - SPIN_DENS_CONV_INT 0.2 - DENS_CONV_MAX 0.02 - SPIN_DENS_CONV_MAX 0.02 - GRID_OPT .TRUE. - &EMBED_POT_CUBE MEDIUM - &END - &END + DENS_CONV_INT 0.2 + DENS_CONV_MAX 0.02 + GRID_OPT .TRUE. + N_ITER 50 + REG_LAMBDA 0.00001 + SPIN_DENS_CONV_INT 0.2 + SPIN_DENS_CONV_MAX 0.02 + &EMBED_POT_CUBE MEDIUM + &END EMBED_POT_CUBE + &END OPT_EMBED &END QS &SCF - &OT - PRECONDITIONER FULL_ALL - &END - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE @@ -230,82 +229,79 @@ &END DFT &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL - &KIND H - BASIS_SET ORB cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 - &END KIND &COORD - H 1.75 2.75 0.0 - H 1.75 4.25 0.0 - &END + H 1.75 2.75 0.0 + H 1.75 4.25 0.0 + &END COORD + &KIND H + BASIS_SET ORB cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 + &END KIND &END SUBSYS &END FORCE_EVAL ! Higher level calculation on subsys 2 - &FORCE_EVAL METHOD Quickstep &DFT - UKS .TRUE. + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ MULTIPLICITY 2 - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME HF_POTENTIALS + POTENTIAL_FILE_NAME HF_POTENTIALS + UKS .TRUE. &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON &END POISSON &QS - HIGH_LEVEL_EMBED_SUBSYS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + HIGH_LEVEL_EMBED_SUBSYS + METHOD GPW &END QS &SCF - &OT - PRECONDITIONER FULL_ALL - &END - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF FRACTION 0.25 &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.45 - T_C_G_DATA t_c_g.dat - &END - - &END + CUTOFF_RADIUS 2.45 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &END HF + &XC_FUNCTIONAL PBE + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL - &KIND H - BASIS_SET ORB cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 - &END KIND &COORD - H 1.75 4.25 0.0 - &END + H 1.75 4.25 0.0 + &END COORD + &KIND H + BASIS_SET ORB cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 + &END KIND &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-embed/H_H_pbe_pbe0_triplet_grid_restart_cube.inp b/tests/QS/regtest-embed/H_H_pbe_pbe0_triplet_grid_restart_cube.inp index 8f6a4cbbc7..563af1f572 100644 --- a/tests/QS/regtest-embed/H_H_pbe_pbe0_triplet_grid_restart_cube.inp +++ b/tests/QS/regtest-embed/H_H_pbe_pbe0_triplet_grid_restart_cube.inp @@ -4,107 +4,108 @@ ! with restart from potetnials in cube format ! &GLOBAL - PROJECT h_h_pbe_pbe0_triplet_grid_restart_cube PRINT_LEVEL MEDIUM + PROJECT h_h_pbe_pbe0_triplet_grid_restart_cube RUN_TYPE ENERGY &END GLOBAL + &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 2 3 4 5 - MULTIPLE_SUBSYS T -&END + FORCE_EVAL_ORDER 2 3 4 5 + MULTIPLE_SUBSYS T +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL - METHOD EMBED - &EMBED - NGROUPS 1 - &MAPPING - &FORCE_EVAL_EMBED - &FRAGMENT 1 - 1 1 - &END - &FRAGMENT 2 - 2 2 - &END - &FRAGMENT 3 - 1 2 - &END - &END - &FORCE_EVAL 1 - &FRAGMENT 1 - 1 1 - MAP 1 - &END - &END - &FORCE_EVAL 2 - &FRAGMENT 1 - 1 1 - MAP 2 - &END - &END - &FORCE_EVAL 3 - &FRAGMENT 1 - 1 2 - MAP 3 - &END - &END - &FORCE_EVAL 4 - &FRAGMENT 1 - 1 1 - MAP 2 - &END - &END - &END - &END EMBED + METHOD EMBED + &EMBED + NGROUPS 1 + &MAPPING + &FORCE_EVAL 1 + &FRAGMENT 1 + 1 1 + MAP 1 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL 2 + &FRAGMENT 1 + 1 1 + MAP 2 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL 3 + &FRAGMENT 1 + 1 2 + MAP 3 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL 4 + &FRAGMENT 1 + 1 1 + MAP 2 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL_EMBED + &FRAGMENT 1 + 1 1 + &END FRAGMENT + &FRAGMENT 2 + 2 2 + &END FRAGMENT + &FRAGMENT 3 + 1 2 + &END FRAGMENT + &END FORCE_EVAL_EMBED + &END MAPPING + &END EMBED &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL + &COORD + H 1.75 2.75 0.0 + H 1.75 4.25 0.0 + &END COORD &KIND H - BASIS_SET ORB cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 + BASIS_SET ORB cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET ORB cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q6 + BASIS_SET ORB cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q6 &END KIND - &COORD - H 1.75 2.75 0.0 - H 1.75 4.25 0.0 - &END &END SUBSYS &END FORCE_EVAL ! Subsys 1 - &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME HF_POTENTIALS - UKS .TRUE. + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ MULTIPLICITY 2 + POTENTIAL_FILE_NAME HF_POTENTIALS + UKS .TRUE. &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - &OT - PRECONDITIONER FULL_ALL - &END - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE @@ -113,50 +114,49 @@ &END DFT &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL - &KIND H - BASIS_SET ORB cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 - &END KIND &COORD - H 1.75 2.75 0.0 - &END + H 1.75 2.75 0.0 + &END COORD + &KIND H + BASIS_SET ORB cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 + &END KIND &END SUBSYS &END FORCE_EVAL ! Subsys 2 - &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME HF_POTENTIALS - UKS .TRUE. + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ MULTIPLICITY 2 + POTENTIAL_FILE_NAME HF_POTENTIALS + UKS .TRUE. &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON &END POISSON &QS CLUSTER_EMBED_SUBSYS .TRUE. - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - &OT - PRECONDITIONER FULL_ALL - &END - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE @@ -165,68 +165,67 @@ &END DFT &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL - &KIND H - BASIS_SET ORB cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 - &END KIND &COORD - H 1.75 4.25 0.0 - &END + H 1.75 4.25 0.0 + &END COORD + &KIND H + BASIS_SET ORB cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 + &END KIND &END SUBSYS &END FORCE_EVAL ! Total system - &FORCE_EVAL METHOD Quickstep &DFT - UKS .TRUE. + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ MULTIPLICITY 3 - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME HF_POTENTIALS - &PRINT - &E_DENSITY_CUBE LOW - &END - &END + POTENTIAL_FILE_NAME HF_POTENTIALS + UKS .TRUE. &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON &END POISSON + &PRINT + &E_DENSITY_CUBE LOW + &END E_DENSITY_CUBE + &END PRINT &QS - REF_EMBED_SUBSYS .TRUE. - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW + REF_EMBED_SUBSYS .TRUE. &OPT_EMBED - REG_LAMBDA 0.00001 - N_ITER 50 - DENS_CONV_INT 0.2 - SPIN_DENS_CONV_INT 0.2 - DENS_CONV_MAX 0.02 - SPIN_DENS_CONV_MAX 0.02 - GRID_OPT .TRUE. - &EMBED_POT_CUBE MEDIUM - &END - READ_EMBED_POT_CUBE .TRUE. - EMBED_CUBE_FILE_NAME h_h_pbe_pbe0_triplet_grid-embed_pot_002-1_0.cube - EMBED_SPIN_CUBE_FILE_NAME h_h_pbe_pbe0_triplet_grid-spin_embed_pot_002-1_0.cube - &END + DENS_CONV_INT 0.2 + DENS_CONV_MAX 0.02 + EMBED_CUBE_FILE_NAME h_h_pbe_pbe0_triplet_grid-embed_pot_002-1_0.cube + EMBED_SPIN_CUBE_FILE_NAME h_h_pbe_pbe0_triplet_grid-spin_embed_pot_002-1_0.cube + GRID_OPT .TRUE. + N_ITER 50 + READ_EMBED_POT_CUBE .TRUE. + REG_LAMBDA 0.00001 + SPIN_DENS_CONV_INT 0.2 + SPIN_DENS_CONV_MAX 0.02 + &EMBED_POT_CUBE MEDIUM + &END EMBED_POT_CUBE + &END OPT_EMBED &END QS &SCF - &OT - PRECONDITIONER FULL_ALL - &END - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE @@ -235,82 +234,79 @@ &END DFT &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL - &KIND H - BASIS_SET ORB cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 - &END KIND &COORD - H 1.75 2.75 0.0 - H 1.75 4.25 0.0 - &END + H 1.75 2.75 0.0 + H 1.75 4.25 0.0 + &END COORD + &KIND H + BASIS_SET ORB cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 + &END KIND &END SUBSYS &END FORCE_EVAL ! Higher level calculation on subsys 2 - &FORCE_EVAL METHOD Quickstep &DFT - UKS .TRUE. + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ MULTIPLICITY 2 - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME HF_POTENTIALS + POTENTIAL_FILE_NAME HF_POTENTIALS + UKS .TRUE. &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON &END POISSON &QS - HIGH_LEVEL_EMBED_SUBSYS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + HIGH_LEVEL_EMBED_SUBSYS + METHOD GPW &END QS &SCF - &OT - PRECONDITIONER FULL_ALL - &END - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF FRACTION 0.25 &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.45 - T_C_G_DATA t_c_g.dat - &END - - &END + CUTOFF_RADIUS 2.45 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &END HF + &XC_FUNCTIONAL PBE + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL - &KIND H - BASIS_SET ORB cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 - &END KIND &COORD - H 1.75 4.25 0.0 - &END + H 1.75 4.25 0.0 + &END COORD + &KIND H + BASIS_SET ORB cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 + &END KIND &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-embed/H_H_pbe_pbe0_triplet_restart.inp b/tests/QS/regtest-embed/H_H_pbe_pbe0_triplet_restart.inp index f814155db7..7028ed9819 100644 --- a/tests/QS/regtest-embed/H_H_pbe_pbe0_triplet_restart.inp +++ b/tests/QS/regtest-embed/H_H_pbe_pbe0_triplet_restart.inp @@ -3,107 +3,108 @@ ! Test restart in the spin-unrestricted case ! &GLOBAL - PROJECT h_h_pbe_pbe0_triplet_restart PRINT_LEVEL MEDIUM + PROJECT h_h_pbe_pbe0_triplet_restart RUN_TYPE ENERGY &END GLOBAL + &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 2 3 4 5 - MULTIPLE_SUBSYS T -&END + FORCE_EVAL_ORDER 2 3 4 5 + MULTIPLE_SUBSYS T +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL - METHOD EMBED - &EMBED - NGROUPS 1 - &MAPPING - &FORCE_EVAL_EMBED - &FRAGMENT 1 - 1 1 - &END - &FRAGMENT 2 - 2 2 - &END - &FRAGMENT 3 - 1 2 - &END - &END - &FORCE_EVAL 1 - &FRAGMENT 1 - 1 1 - MAP 1 - &END - &END - &FORCE_EVAL 2 - &FRAGMENT 1 - 1 1 - MAP 2 - &END - &END - &FORCE_EVAL 3 - &FRAGMENT 1 - 1 2 - MAP 3 - &END - &END - &FORCE_EVAL 4 - &FRAGMENT 1 - 1 1 - MAP 2 - &END - &END - &END - &END EMBED + METHOD EMBED + &EMBED + NGROUPS 1 + &MAPPING + &FORCE_EVAL 1 + &FRAGMENT 1 + 1 1 + MAP 1 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL 2 + &FRAGMENT 1 + 1 1 + MAP 2 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL 3 + &FRAGMENT 1 + 1 2 + MAP 3 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL 4 + &FRAGMENT 1 + 1 1 + MAP 2 + &END FRAGMENT + &END FORCE_EVAL + &FORCE_EVAL_EMBED + &FRAGMENT 1 + 1 1 + &END FRAGMENT + &FRAGMENT 2 + 2 2 + &END FRAGMENT + &FRAGMENT 3 + 1 2 + &END FRAGMENT + &END FORCE_EVAL_EMBED + &END MAPPING + &END EMBED &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL + &COORD + H 1.75 2.75 0.0 + H 1.75 4.25 0.0 + &END COORD &KIND H - BASIS_SET ORB cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 + BASIS_SET ORB cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET ORB cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q6 + BASIS_SET ORB cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q6 &END KIND - &COORD - H 1.75 2.75 0.0 - H 1.75 4.25 0.0 - &END &END SUBSYS &END FORCE_EVAL ! Subsys 1 - &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME HF_POTENTIALS - UKS .TRUE. + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ MULTIPLICITY 2 + POTENTIAL_FILE_NAME HF_POTENTIALS + UKS .TRUE. &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - &OT - PRECONDITIONER FULL_ALL - &END - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE @@ -112,50 +113,49 @@ &END DFT &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL - &KIND H - BASIS_SET ORB cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 - &END KIND &COORD - H 1.75 2.75 0.0 - &END + H 1.75 2.75 0.0 + &END COORD + &KIND H + BASIS_SET ORB cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 + &END KIND &END SUBSYS &END FORCE_EVAL ! Subsys 2 - &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME HF_POTENTIALS - UKS .TRUE. + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ MULTIPLICITY 2 + POTENTIAL_FILE_NAME HF_POTENTIALS + UKS .TRUE. &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON &END POISSON &QS CLUSTER_EMBED_SUBSYS .TRUE. - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - &OT - PRECONDITIONER FULL_ALL - &END - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE @@ -164,66 +164,65 @@ &END DFT &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL - &KIND H - BASIS_SET ORB cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 - &END KIND &COORD - H 1.75 4.25 0.0 - &END + H 1.75 4.25 0.0 + &END COORD + &KIND H + BASIS_SET ORB cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 + &END KIND &END SUBSYS &END FORCE_EVAL ! Total system - &FORCE_EVAL METHOD Quickstep &DFT - UKS .TRUE. + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ MULTIPLICITY 3 - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME HF_POTENTIALS - &PRINT - &E_DENSITY_CUBE HIGH - &END - &END + POTENTIAL_FILE_NAME HF_POTENTIALS + UKS .TRUE. &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON &END POISSON + &PRINT + &E_DENSITY_CUBE HIGH + &END E_DENSITY_CUBE + &END PRINT &QS - REF_EMBED_SUBSYS .TRUE. - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW + REF_EMBED_SUBSYS .TRUE. &OPT_EMBED - REG_LAMBDA 0.00001 - N_ITER 50 - DENS_CONV_INT 0.5 - SPIN_DENS_CONV_INT 0.5 - DENS_CONV_MAX 0.025 - &EMBED_POT_CUBE MEDIUM - &END - READ_EMBED_POT .TRUE. - EMBED_RESTART_FILE_NAME h_h_pbe_pbe0_triplet-embed_pot_002-1_0.wfn - GRID_OPT .FALSE. - &END + DENS_CONV_INT 0.5 + DENS_CONV_MAX 0.025 + EMBED_RESTART_FILE_NAME h_h_pbe_pbe0_triplet-embed_pot_002-1_0.wfn + GRID_OPT .FALSE. + N_ITER 50 + READ_EMBED_POT .TRUE. + REG_LAMBDA 0.00001 + SPIN_DENS_CONV_INT 0.5 + &EMBED_POT_CUBE MEDIUM + &END EMBED_POT_CUBE + &END OPT_EMBED &END QS &SCF - &OT - PRECONDITIONER FULL_ALL - &END - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE @@ -232,82 +231,79 @@ &END DFT &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL - &KIND H - BASIS_SET ORB cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 - &END KIND &COORD - H 1.75 2.75 0.0 - H 1.75 4.25 0.0 - &END + H 1.75 2.75 0.0 + H 1.75 4.25 0.0 + &END COORD + &KIND H + BASIS_SET ORB cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 + &END KIND &END SUBSYS &END FORCE_EVAL ! Higher level calculation on subsys 2 - &FORCE_EVAL METHOD Quickstep &DFT - UKS .TRUE. + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ MULTIPLICITY 2 - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME HF_POTENTIALS + POTENTIAL_FILE_NAME HF_POTENTIALS + UKS .TRUE. &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON &END POISSON &QS - HIGH_LEVEL_EMBED_SUBSYS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + HIGH_LEVEL_EMBED_SUBSYS + METHOD GPW &END QS &SCF - &OT - PRECONDITIONER FULL_ALL - &END - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF FRACTION 0.25 &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.45 - T_C_G_DATA t_c_g.dat - &END - - &END + CUTOFF_RADIUS 2.45 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &END HF + &XC_FUNCTIONAL PBE + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL - &KIND H - BASIS_SET ORB cc-TZ - BASIS_SET RI_AUX RI_TZ - POTENTIAL GTH-HF-q1 - &END KIND &COORD - H 1.75 4.25 0.0 - &END + H 1.75 4.25 0.0 + &END COORD + &KIND H + BASIS_SET ORB cc-TZ + BASIS_SET RI_AUX RI_TZ + POTENTIAL GTH-HF-q1 + &END KIND &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-epr-1/H2Om.inp b/tests/QS/regtest-epr-1/H2Om.inp index 62758f7c78..8ca234e3d9 100644 --- a/tests/QS/regtest-epr-1/H2Om.inp +++ b/tests/QS/regtest-epr-1/H2Om.inp @@ -1,62 +1,44 @@ &GLOBAL - PROJECT EPR - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM + PROJECT EPR + RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD QS - &SUBSYS - &CELL - ABC 5.0 5.0 5.0 - PERIODIC NONE - &END CELL - &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END CENTER_COORDINATES - &END TOPOLOGY - &KIND O - BASIS_SET DZVP-ALL - POTENTIAL ALL - &END KIND - &KIND H - BASIS_SET DZVP-ALL - POTENTIAL ALL - &END KIND - &END SUBSYS &DFT - LSD BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL + CHARGE 1 + LSD MULTIPLICITY 2 - CHARGE 1 + POTENTIAL_FILE_NAME POTENTIAL &MGRID - NGRIDS 5 - REL_CUTOFF 50 COMMENSURATE CUTOFF 400 + NGRIDS 5 + REL_CUTOFF 50 &END MGRID - &QS - METHOD GAPW - EPS_DEFAULT 1.0E-14 - &END QS &POISSON PERIODIC NONE - POISSON ANALYTIC + POISSON ANALYTIC &WAVELET &END WAVELET &END POISSON + &PRINT + &HYPERFINE_COUPLING_TENSOR + &END HYPERFINE_COUPLING_TENSOR + &END PRINT + &QS + EPS_DEFAULT 1.0E-14 + METHOD GAPW + &END QS &SCF - MAX_SCF 40 - EPS_SCF 1.0E-5 - SCF_GUESS ATOMIC + EPS_SCF 1.0E-5 + MAX_SCF 40 + SCF_GUESS ATOMIC &DIAGONALIZATION T - ALGORITHM STANDARD - MAX_ITER 20 + ALGORITHM STANDARD + MAX_ITER 20 &END DIAGONALIZATION &MIXING &END MIXING @@ -65,9 +47,28 @@ &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &HYPERFINE_COUPLING_TENSOR - &END HYPERFINE_COUPLING_TENSOR - &END PRINT &END DFT + &SUBSYS + &CELL + ABC 5.0 5.0 5.0 + PERIODIC NONE + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND O + BASIS_SET DZVP-ALL + POTENTIAL ALL + &END KIND + &KIND H + BASIS_SET DZVP-ALL + POTENTIAL ALL + &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-epr-1/NO2-EPR-1.inp b/tests/QS/regtest-epr-1/NO2-EPR-1.inp index 93ae03356e..5aa57ea756 100644 --- a/tests/QS/regtest-epr-1/NO2-EPR-1.inp +++ b/tests/QS/regtest-epr-1/NO2-EPR-1.inp @@ -1,13 +1,14 @@ &GLOBAL - PROJECT NO2-EPR-1 PRINT_LEVEL LOW + PROJECT NO2-EPR-1 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 150 &END MGRID @@ -25,37 +26,37 @@ &END DFT &PROPERTIES &LINRES - MAX_ITER 5 - PRECONDITIONER FULL_ALL - &LOCALIZE - MAX_ITER 10 - METHOD CRAZY - &END LOCALIZE - &CURRENT - GAUGE R_AND_STEP_FUNCTION - &END CURRENT - &EPR - &PRINT - &G_TENSOR - &XC - &XC_FUNCTIONAL - &XALPHA - &END XALPHA - &END XC_FUNCTIONAL - &END XC - &END G_TENSOR - &END PRINT - &END - &END - &END + MAX_ITER 5 + PRECONDITIONER FULL_ALL + &CURRENT + GAUGE R_AND_STEP_FUNCTION + &END CURRENT + &EPR + &PRINT + &G_TENSOR + &XC + &XC_FUNCTIONAL + &XALPHA + &END XALPHA + &END XC_FUNCTIONAL + &END XC + &END G_TENSOR + &END PRINT + &END EPR + &LOCALIZE + MAX_ITER 10 + METHOD CRAZY + &END LOCALIZE + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - N 0.000000 0.000000 0.000000 - O 0.000000 0.000000 1.207900 - O 0.872252 0.000000 -0.835583 + N 0.000000 0.000000 0.000000 + O 0.000000 0.000000 1.207900 + O 0.872252 0.000000 -0.835583 &END COORD &KIND N BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-epr-1/NO2-EPR-2.inp b/tests/QS/regtest-epr-1/NO2-EPR-2.inp index 14ce4df74a..c9182fce7b 100644 --- a/tests/QS/regtest-epr-1/NO2-EPR-2.inp +++ b/tests/QS/regtest-epr-1/NO2-EPR-2.inp @@ -1,13 +1,14 @@ &GLOBAL - PROJECT NO2-EPR-2 PRINT_LEVEL LOW + PROJECT NO2-EPR-2 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 150 &END MGRID @@ -26,38 +27,38 @@ &END DFT &PROPERTIES &LINRES - MAX_ITER 5 - PRECONDITIONER FULL_ALL - &LOCALIZE - MAX_ITER 10 - METHOD CRAZY - &END LOCALIZE - &CURRENT - GAUGE R_AND_STEP_FUNCTION - &END CURRENT - &EPR - &PRINT - &G_TENSOR - SOO_RHO_HARD - &XC - &XC_FUNCTIONAL - &XALPHA - &END XALPHA - &END XC_FUNCTIONAL - &END XC - &END G_TENSOR - &END PRINT - &END - &END - &END + MAX_ITER 5 + PRECONDITIONER FULL_ALL + &CURRENT + GAUGE R_AND_STEP_FUNCTION + &END CURRENT + &EPR + &PRINT + &G_TENSOR + SOO_RHO_HARD + &XC + &XC_FUNCTIONAL + &XALPHA + &END XALPHA + &END XC_FUNCTIONAL + &END XC + &END G_TENSOR + &END PRINT + &END EPR + &LOCALIZE + MAX_ITER 10 + METHOD CRAZY + &END LOCALIZE + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - N 0.000000 0.000000 0.000000 - O 0.000000 0.000000 1.207900 - O 0.872252 0.000000 -0.835583 + N 0.000000 0.000000 0.000000 + O 0.000000 0.000000 1.207900 + O 0.872252 0.000000 -0.835583 &END COORD &KIND N BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-epr-1/NO2-EPR-3.inp b/tests/QS/regtest-epr-1/NO2-EPR-3.inp index 46ad0fd2fe..7919171f15 100644 --- a/tests/QS/regtest-epr-1/NO2-EPR-3.inp +++ b/tests/QS/regtest-epr-1/NO2-EPR-3.inp @@ -1,13 +1,14 @@ &GLOBAL - PROJECT NO2-EPR-3 PRINT_LEVEL LOW + PROJECT NO2-EPR-3 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 150 &END MGRID @@ -26,38 +27,38 @@ &END DFT &PROPERTIES &LINRES - MAX_ITER 5 - PRECONDITIONER FULL_ALL - &LOCALIZE - MAX_ITER 10 - METHOD CRAZY - &END LOCALIZE - &CURRENT - GAUGE R_AND_STEP_FUNCTION - &END CURRENT - &EPR - &PRINT - &G_TENSOR - SOO_RHO_HARD - &XC - &XC_FUNCTIONAL - &XALPHA - &END XALPHA - &END XC_FUNCTIONAL - &END XC - &END G_TENSOR - &END PRINT - &END - &END - &END + MAX_ITER 5 + PRECONDITIONER FULL_ALL + &CURRENT + GAUGE R_AND_STEP_FUNCTION + &END CURRENT + &EPR + &PRINT + &G_TENSOR + SOO_RHO_HARD + &XC + &XC_FUNCTIONAL + &XALPHA + &END XALPHA + &END XC_FUNCTIONAL + &END XC + &END G_TENSOR + &END PRINT + &END EPR + &LOCALIZE + MAX_ITER 10 + METHOD CRAZY + &END LOCALIZE + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - N 0.000000 0.000000 0.000000 - O 0.000000 0.000000 1.207900 - O 0.872252 0.000000 -0.835583 + N 0.000000 0.000000 0.000000 + O 0.000000 0.000000 1.207900 + O 0.872252 0.000000 -0.835583 &END COORD &KIND N BASIS_SET 3-21Gx diff --git a/tests/QS/regtest-epr-1/NO2-EPR-keys-1.inp b/tests/QS/regtest-epr-1/NO2-EPR-keys-1.inp index f5ce8d7f05..8ccf08b2fb 100644 --- a/tests/QS/regtest-epr-1/NO2-EPR-keys-1.inp +++ b/tests/QS/regtest-epr-1/NO2-EPR-keys-1.inp @@ -1,19 +1,20 @@ &GLOBAL - PROJECT NO2-EPR-keys-1 PRINT_LEVEL LOW + PROJECT NO2-EPR-keys-1 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 150 &END MGRID &QS - EPS_RHO_RSPACE 1.0E-4 EPS_RHO_GSPACE 1.0E-4 + EPS_RHO_RSPACE 1.0E-4 &END QS &SCF IGNORE_CONVERGENCE_FAILURE @@ -27,37 +28,37 @@ &END DFT &PROPERTIES &LINRES - MAX_ITER 5 - PRECONDITIONER FULL_ALL - &LOCALIZE - MAX_ITER 10 - METHOD CRAZY - &END LOCALIZE - &CURRENT - GAUGE R_AND_STEP_FUNCTION - &END CURRENT - &EPR - &PRINT - &G_TENSOR - &XC - &XC_FUNCTIONAL - &XALPHA - &END XALPHA - &END XC_FUNCTIONAL - &END XC - &END G_TENSOR - &END PRINT - &END - &END - &END + MAX_ITER 5 + PRECONDITIONER FULL_ALL + &CURRENT + GAUGE R_AND_STEP_FUNCTION + &END CURRENT + &EPR + &PRINT + &G_TENSOR + &XC + &XC_FUNCTIONAL + &XALPHA + &END XALPHA + &END XC_FUNCTIONAL + &END XC + &END G_TENSOR + &END PRINT + &END EPR + &LOCALIZE + MAX_ITER 10 + METHOD CRAZY + &END LOCALIZE + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - N 0.000000 0.000000 0.000000 - O 0.000000 0.000000 1.207900 - O 0.872252 0.000000 -0.835583 + N 0.000000 0.000000 0.000000 + O 0.000000 0.000000 1.207900 + O 0.872252 0.000000 -0.835583 &END COORD &KIND N BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-epr-2/NO2-EPR-1.inp b/tests/QS/regtest-epr-2/NO2-EPR-1.inp index 77b35b1f68..f50acd79b0 100644 --- a/tests/QS/regtest-epr-2/NO2-EPR-1.inp +++ b/tests/QS/regtest-epr-2/NO2-EPR-1.inp @@ -1,13 +1,14 @@ &GLOBAL - PROJECT NO2-EPR-1 PRINT_LEVEL LOW + PROJECT NO2-EPR-1 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID @@ -26,38 +27,38 @@ &END DFT &PROPERTIES &LINRES - MAX_ITER 5 - PRECONDITIONER FULL_ALL - &LOCALIZE - MAX_ITER 10 - METHOD CRAZY - &END LOCALIZE - &CURRENT - GAUGE R_AND_STEP_FUNCTION - ORBITAL_CENTER WANNIER - &END CURRENT - &EPR - &PRINT - &G_TENSOR - &XC - &XC_FUNCTIONAL - &XALPHA - &END XALPHA - &END XC_FUNCTIONAL - &END XC - &END G_TENSOR - &END PRINT - &END - &END - &END + MAX_ITER 5 + PRECONDITIONER FULL_ALL + &CURRENT + GAUGE R_AND_STEP_FUNCTION + ORBITAL_CENTER WANNIER + &END CURRENT + &EPR + &PRINT + &G_TENSOR + &XC + &XC_FUNCTIONAL + &XALPHA + &END XALPHA + &END XC_FUNCTIONAL + &END XC + &END G_TENSOR + &END PRINT + &END EPR + &LOCALIZE + MAX_ITER 10 + METHOD CRAZY + &END LOCALIZE + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - N 0.000000 0.000000 0.000000 - O 0.000000 0.000000 1.207900 - O 0.872252 0.000000 -0.835583 + N 0.000000 0.000000 0.000000 + O 0.000000 0.000000 1.207900 + O 0.872252 0.000000 -0.835583 &END COORD &KIND N BASIS_SET 3-21G* diff --git a/tests/QS/regtest-epr-2/NO2-EPR-2.inp b/tests/QS/regtest-epr-2/NO2-EPR-2.inp index bffea1078f..dd511418b0 100644 --- a/tests/QS/regtest-epr-2/NO2-EPR-2.inp +++ b/tests/QS/regtest-epr-2/NO2-EPR-2.inp @@ -1,13 +1,14 @@ &GLOBAL - PROJECT NO2-EPR-2 PRINT_LEVEL LOW + PROJECT NO2-EPR-2 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID @@ -26,39 +27,39 @@ &END DFT &PROPERTIES &LINRES - MAX_ITER 5 - PRECONDITIONER FULL_ALL - &LOCALIZE - MAX_ITER 10 - METHOD CRAZY - &END LOCALIZE - &CURRENT - GAUGE R_AND_STEP_FUNCTION - ORBITAL_CENTER COMMON - COMMON_CENTER 0.0 0.0 0.0 - &END CURRENT - &EPR - &PRINT - &G_TENSOR - &XC - &XC_FUNCTIONAL - &XALPHA - &END XALPHA - &END XC_FUNCTIONAL - &END XC - &END G_TENSOR - &END PRINT - &END - &END - &END + MAX_ITER 5 + PRECONDITIONER FULL_ALL + &CURRENT + COMMON_CENTER 0.0 0.0 0.0 + GAUGE R_AND_STEP_FUNCTION + ORBITAL_CENTER COMMON + &END CURRENT + &EPR + &PRINT + &G_TENSOR + &XC + &XC_FUNCTIONAL + &XALPHA + &END XALPHA + &END XC_FUNCTIONAL + &END XC + &END G_TENSOR + &END PRINT + &END EPR + &LOCALIZE + MAX_ITER 10 + METHOD CRAZY + &END LOCALIZE + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - N 0.000000 0.000000 0.000000 - O 0.000000 0.000000 1.207900 - O 0.872252 0.000000 -0.835583 + N 0.000000 0.000000 0.000000 + O 0.000000 0.000000 1.207900 + O 0.872252 0.000000 -0.835583 &END COORD &KIND N BASIS_SET 3-21G* diff --git a/tests/QS/regtest-epr-2/NO2-EPR-3.inp b/tests/QS/regtest-epr-2/NO2-EPR-3.inp index 14a6b439ed..117f3e3bfc 100644 --- a/tests/QS/regtest-epr-2/NO2-EPR-3.inp +++ b/tests/QS/regtest-epr-2/NO2-EPR-3.inp @@ -1,13 +1,14 @@ &GLOBAL - PROJECT NO2-EPR-3 PRINT_LEVEL LOW + PROJECT NO2-EPR-3 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID @@ -26,38 +27,38 @@ &END DFT &PROPERTIES &LINRES - MAX_ITER 5 - PRECONDITIONER FULL_ALL - &LOCALIZE - MAX_ITER 10 - METHOD CRAZY - &END LOCALIZE - &CURRENT - GAUGE R_AND_STEP_FUNCTION - ORBITAL_CENTER ATOM - &END CURRENT - &EPR - &PRINT - &G_TENSOR - &XC - &XC_FUNCTIONAL - &XALPHA - &END XALPHA - &END XC_FUNCTIONAL - &END XC - &END G_TENSOR - &END PRINT - &END - &END - &END + MAX_ITER 5 + PRECONDITIONER FULL_ALL + &CURRENT + GAUGE R_AND_STEP_FUNCTION + ORBITAL_CENTER ATOM + &END CURRENT + &EPR + &PRINT + &G_TENSOR + &XC + &XC_FUNCTIONAL + &XALPHA + &END XALPHA + &END XC_FUNCTIONAL + &END XC + &END G_TENSOR + &END PRINT + &END EPR + &LOCALIZE + MAX_ITER 10 + METHOD CRAZY + &END LOCALIZE + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - N 0.000000 0.000000 0.000000 - O 0.000000 0.000000 1.207900 - O 0.872252 0.000000 -0.835583 + N 0.000000 0.000000 0.000000 + O 0.000000 0.000000 1.207900 + O 0.872252 0.000000 -0.835583 &END COORD &KIND N BASIS_SET 3-21G* diff --git a/tests/QS/regtest-fftw/H2-big-1.inp b/tests/QS/regtest-fftw/H2-big-1.inp index 855566408b..77bdec475b 100644 --- a/tests/QS/regtest-fftw/H2-big-1.inp +++ b/tests/QS/regtest-fftw/H2-big-1.inp @@ -12,30 +12,30 @@ ! LSD BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-4 + EPS_SCF 1.0E-5 + MAX_SCF 4 + MU -0.1 + PERFORM_MU_SCAN OFF + REPORT_ALL_SPARSITIES ON + S_INVERSION SIGN_SQRT + S_PRECONDITIONER ATOMIC + &END LS_SCF &MGRID CUTOFF 100 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID &QS EPS_DEFAULT 1.0E-7 LS_SCF &END QS - &LS_SCF - MAX_SCF 4 - EPS_FILTER 1.0E-4 - EPS_SCF 1.0E-5 - MU -0.1 - S_PRECONDITIONER ATOMIC - S_INVERSION SIGN_SQRT - REPORT_ALL_SPARSITIES ON - PERFORM_MU_SCAN OFF - &END &SCF EPS_SCF 1.0E-8 - &END + &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL @@ -56,27 +56,29 @@ &END KIND &TOPOLOGY MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + EXTENDED_FFT_LENGTHS ! testing FFTW + PRINT_LEVEL MEDIUM PROJECT H2-big-1 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - EXTENDED_FFT_LENGTHS ! testing FFTW &TIMINGS ! explicitly test timing MPI TIME_MPI - &END -! TRACE -! TRACE_MASTER -! TRACE_MAX 1000 + &END TIMINGS + ! TRACE + ! TRACE_MASTER + ! TRACE_MAX 1000 &END GLOBAL + &MOTION &MD - ENSEMBLE NVE - TIMESTEP 0.1 - TEMPERATURE 300 - STEPS 10 - &END -&END + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300 + TIMESTEP 0.1 + &END MD +&END MOTION diff --git a/tests/QS/regtest-gapw-1/CH3SH_xastpfh_list.inp b/tests/QS/regtest-gapw-1/CH3SH_xastpfh_list.inp index 528e15d166..8a44c9400f 100644 --- a/tests/QS/regtest-gapw-1/CH3SH_xastpfh_list.inp +++ b/tests/QS/regtest-gapw-1/CH3SH_xastpfh_list.inp @@ -1,43 +1,45 @@ #CPQA DEPENDS CO.inp - &GLOBAL - PROJECT CH3SH_xastpfh_list - IOLEVEL MEDIUM - RUN_TYPE ENERGY -&END + IOLEVEL MEDIUM + PROJECT CH3SH_xastpfh_list + RUN_TYPE ENERGY +&END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT - LSD BASIS_SET_FILE_NAME ALL_BASIS_SETS + LSD POTENTIAL_FILE_NAME POTENTIAL - RESTART_FILE_NAME CH3SH-RESTART - &XC - &XC_FUNCTIONAL PADE - &END - &END - &QS - METHOD GAPW - EPS_GVG 1.0E-8 - EPS_PGF_ORB 1.0E-8 - QUADRATURE GC_LOG - EPSFIT 1.E-4 - EPSISO 1.0E-12 - EPSRHO0 1.E-8 - LMAXN0 2 - LMAXN1 6 - ALPHA0_H 10 - &END + RESTART_FILE_NAME CH3SH-RESTART &MGRID - CUTOFF 200 - NGRIDS 1 - &END + CUTOFF 200 + NGRIDS 1 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &MT + ALPHA 7.0 + REL_CUTOFF 1.2 + &END MT + &END POISSON + &QS + ALPHA0_H 10 + EPSFIT 1.E-4 + EPSISO 1.0E-12 + EPSRHO0 1.E-8 + EPS_GVG 1.0E-8 + EPS_PGF_ORB 1.0E-8 + LMAXN0 2 + LMAXN1 6 + METHOD GAPW + QUADRATURE GC_LOG + &END QS &SCF - ADDED_MOS 1 1 + ADDED_MOS 1 1 EPS_DIIS 0.4 - EPS_SCF 5.0E-7 + EPS_SCF 5.0E-7 IGNORE_CONVERGENCE_FAILURE MAX_SCF 1 SCF_GUESS RESTART @@ -45,91 +47,81 @@ PRECONDITIONER FULL_ALL &END OT &PRINT - &TOTAL_DENSITIES MEDIUM - &END &RESTART - FILENAME =RESTART - &END - &END + FILENAME =RESTART + &END RESTART + &TOTAL_DENSITIES MEDIUM + &END TOTAL_DENSITIES + &END PRINT &END SCF - &POISSON - POISSON_SOLVER MT - &MT - ALPHA 7.0 - REL_CUTOFF 1.2 - &END - PERIODIC NONE - &END POISSON - &XAS + ADDED_MOS 20 + DIPOLE_FORM VELOCITY + METHOD TP_FH + ORBITAL_LIST 2 4 + STATE_SEARCH 8 + &LOCALIZE + &END LOCALIZE + &PRINT + &PROGRAM_RUN_INFO + &END PROGRAM_RUN_INFO + &RESTART + &EACH + XAS_SCF 1 + &END EACH + &END RESTART + &XAS_SPECTRUM + &END XAS_SPECTRUM + &XES_SPECTRUM + &END XES_SPECTRUM + &END PRINT &SCF + EPS_DIIS 0.4 EPS_SCF 0.000001 MAX_SCF 10 - EPS_DIIS 0.4 - &END - METHOD TP_FH - DIPOLE_FORM VELOCITY - STATE_SEARCH 8 - ORBITAL_LIST 2 4 - ADDED_MOS 20 - &LOCALIZE - &END - &PRINT - &PROGRAM_RUN_INFO - &END - &RESTART - &EACH - XAS_SCF 1 - &END - &END - &XES_SPECTRUM - &END - &XAS_SPECTRUM - &END - &END - - &END -## &PRINT -## &MO -## EIGENVALUES -## OCCUPATION_NUMBERS -## &END -## &END - &END SECTION DFT + &END SCF + &END XAS + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + ## &PRINT + ## &MO + ## EIGENVALUES + ## OCCUPATION_NUMBERS + ## &END + ## &END + &END DFT &SUBSYS &CELL - ABC 6.0 6.0 6.0 - PERIODIC NONE + ABC 6.0 6.0 6.0 + PERIODIC NONE &END CELL - - &KIND S - BASIS_SET 6-31G* - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 100 - &END - - &KIND C - BASIS_SET 6-31G* - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 100 - &END - - &KIND H - BASIS_SET 6-31G* - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 100 - &END - &COORD - S 0.9238500982 -0.5377228792 -0.1750956230 - C -0.8404956281 -0.0171339884 -0.1881274541 - H 1.4120195367 0.5663886053 0.4235650274 - H -0.9839763436 0.8733189771 -0.8026085967 - H -1.3992748140 -0.8460720835 -0.6269904043 - H -1.2058329252 0.1580376693 0.8254678046 - &END + S 0.9238500982 -0.5377228792 -0.1750956230 + C -0.8404956281 -0.0171339884 -0.1881274541 + H 1.4120195367 0.5663886053 0.4235650274 + H -0.9839763436 0.8733189771 -0.8026085967 + H -1.3992748140 -0.8460720835 -0.6269904043 + H -1.2058329252 0.1580376693 0.8254678046 + &END COORD + &KIND S + BASIS_SET 6-31G* + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 100 + &END KIND + &KIND C + BASIS_SET 6-31G* + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 100 + &END KIND + &KIND H + BASIS_SET 6-31G* + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 100 + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gapw-1/CH3SH_xastpfh_overlap.inp b/tests/QS/regtest-gapw-1/CH3SH_xastpfh_overlap.inp index 49cee27d35..a8b84891d2 100644 --- a/tests/QS/regtest-gapw-1/CH3SH_xastpfh_overlap.inp +++ b/tests/QS/regtest-gapw-1/CH3SH_xastpfh_overlap.inp @@ -1,43 +1,45 @@ #CPQA DEPENDS CO.inp - &GLOBAL - PROJECT CH3SH_xastpfh_overlap - IOLEVEL MEDIUM - RUN_TYPE ENERGY -&END + IOLEVEL MEDIUM + PROJECT CH3SH_xastpfh_overlap + RUN_TYPE ENERGY +&END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT - LSD BASIS_SET_FILE_NAME ALL_BASIS_SETS + LSD POTENTIAL_FILE_NAME POTENTIAL - RESTART_FILE_NAME CH3SH-RESTART - &XC - &XC_FUNCTIONAL PADE - &END - &END - &QS - METHOD GAPW - EPS_GVG 1.0E-8 - EPS_PGF_ORB 1.0E-8 - QUADRATURE GC_LOG - EPSFIT 1.E-4 - EPSISO 1.0E-12 - EPSRHO0 1.E-8 - LMAXN0 2 - LMAXN1 6 - ALPHA0_H 10 - &END + RESTART_FILE_NAME CH3SH-RESTART &MGRID - CUTOFF 200 - NGRIDS 1 - &END + CUTOFF 200 + NGRIDS 1 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &MT + ALPHA 7.0 + REL_CUTOFF 1.2 + &END MT + &END POISSON + &QS + ALPHA0_H 10 + EPSFIT 1.E-4 + EPSISO 1.0E-12 + EPSRHO0 1.E-8 + EPS_GVG 1.0E-8 + EPS_PGF_ORB 1.0E-8 + LMAXN0 2 + LMAXN1 6 + METHOD GAPW + QUADRATURE GC_LOG + &END QS &SCF - ADDED_MOS 1 1 + ADDED_MOS 1 1 EPS_DIIS 0.4 - EPS_SCF 5.0E-7 + EPS_SCF 5.0E-7 IGNORE_CONVERGENCE_FAILURE MAX_SCF 1 SCF_GUESS RESTART @@ -45,94 +47,84 @@ PRECONDITIONER FULL_ALL &END OT &PRINT - &TOTAL_DENSITIES MEDIUM - &END &RESTART - FILENAME =RESTART - &END - &END + FILENAME =RESTART + &END RESTART + &TOTAL_DENSITIES MEDIUM + &END TOTAL_DENSITIES + &END PRINT &END SCF - &POISSON - POISSON_SOLVER MT - &MT - ALPHA 7.0 - REL_CUTOFF 1.2 - &END - PERIODIC NONE - &END POISSON - &XAS + ADDED_MOS 20 + DIPOLE_FORM VELOCITY + METHOD TP_FH + OVERLAP_THRESHOLD 0.5 + STATE_SEARCH 8 + ## ORBITAL_LIST 2 4 + STATE_TYPE 2P + &LOCALIZE + &END LOCALIZE + &PRINT + &PROGRAM_RUN_INFO + &END PROGRAM_RUN_INFO + &RESTART + &EACH + XAS_SCF 1 + &END EACH + &END RESTART + &XAS_SPECTRUM + &END XAS_SPECTRUM + &XES_SPECTRUM + &END XES_SPECTRUM + &END PRINT &SCF + EPS_DIIS 0.4 EPS_SCF 0.000001 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 - EPS_DIIS 0.4 - &END - METHOD TP_FH - DIPOLE_FORM VELOCITY - STATE_SEARCH 8 -## ORBITAL_LIST 2 4 - STATE_TYPE 2P - OVERLAP_THRESHOLD 0.5 - ADDED_MOS 20 - &LOCALIZE - &END - &PRINT - &PROGRAM_RUN_INFO - &END - &RESTART - &EACH - XAS_SCF 1 - &END - &END - &XES_SPECTRUM - &END - &XAS_SPECTRUM - &END - &END - - &END -## &PRINT -## &MO -## EIGENVALUES -## OCCUPATION_NUMBERS -## &END -## &END - &END SECTION DFT + &END SCF + &END XAS + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + ## &PRINT + ## &MO + ## EIGENVALUES + ## OCCUPATION_NUMBERS + ## &END + ## &END + &END DFT &SUBSYS &CELL - ABC 6.0 6.0 6.0 - PERIODIC NONE + ABC 6.0 6.0 6.0 + PERIODIC NONE &END CELL - - &KIND S - BASIS_SET 6-31G* - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 100 - &END - - &KIND C - BASIS_SET 6-31G* - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 100 - &END - - &KIND H - BASIS_SET 6-31G* - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 100 - &END - &COORD - S 0.9238500982 -0.5377228792 -0.1750956230 - C -0.8404956281 -0.0171339884 -0.1881274541 - H 1.4120195367 0.5663886053 0.4235650274 - H -0.9839763436 0.8733189771 -0.8026085967 - H -1.3992748140 -0.8460720835 -0.6269904043 - H -1.2058329252 0.1580376693 0.8254678046 - &END + S 0.9238500982 -0.5377228792 -0.1750956230 + C -0.8404956281 -0.0171339884 -0.1881274541 + H 1.4120195367 0.5663886053 0.4235650274 + H -0.9839763436 0.8733189771 -0.8026085967 + H -1.3992748140 -0.8460720835 -0.6269904043 + H -1.2058329252 0.1580376693 0.8254678046 + &END COORD + &KIND S + BASIS_SET 6-31G* + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 100 + &END KIND + &KIND C + BASIS_SET 6-31G* + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 100 + &END KIND + &KIND H + BASIS_SET 6-31G* + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 100 + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gapw-1/CO.inp b/tests/QS/regtest-gapw-1/CO.inp index 65320e5375..389acace3f 100644 --- a/tests/QS/regtest-gapw-1/CO.inp +++ b/tests/QS/regtest-gapw-1/CO.inp @@ -1,41 +1,43 @@ &GLOBAL - - PROJECT xas_hch_igloiii - IOLEVEL MEDIUM - RUN_TYPE ENERGY -&END + IOLEVEL MEDIUM + PROJECT xas_hch_igloiii + RUN_TYPE ENERGY +&END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT - LSD BASIS_SET_FILE_NAME ALL_BASIS_SETS + LSD POTENTIAL_FILE_NAME POTENTIAL - &XC - &XC_FUNCTIONAL PADE - &END - &END - &QS - METHOD GAPW - EPS_GVG 1.0E-8 - EPS_PGF_ORB 1.0E-8 - QUADRATURE GC_LOG - EPSFIT 1.E-4 - EPSISO 1.0E-12 - EPSRHO0 1.E-8 - LMAXN0 2 - LMAXN1 6 - ALPHA0_H 10 - &END &MGRID - CUTOFF 50 - NGRIDS 1 - &END + CUTOFF 50 + NGRIDS 1 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &MT + ALPHA 7.0 + #REL_CUTOFF 1.2 + &END MT + &END POISSON + &QS + ALPHA0_H 10 + EPSFIT 1.E-4 + EPSISO 1.0E-12 + EPSRHO0 1.E-8 + EPS_GVG 1.0E-8 + EPS_PGF_ORB 1.0E-8 + LMAXN0 2 + LMAXN1 6 + METHOD GAPW + QUADRATURE GC_LOG + &END QS &SCF - ADDED_MOS 1 1 - EPS_SCF 5.E-7 + ADDED_MOS 1 1 EPS_DIIS 0.4 + EPS_SCF 5.E-7 IGNORE_CONVERGENCE_FAILURE MAX_SCF 3 SCF_GUESS ATOMIC @@ -43,45 +45,38 @@ PRECONDITIONER FULL_ALL &END OT &PRINT - &TOTAL_DENSITIES MEDIUM - &END &RESTART - FILENAME =CO-RESTART - &END - &END + FILENAME =CO-RESTART + &END RESTART + &TOTAL_DENSITIES MEDIUM + &END TOTAL_DENSITIES + &END PRINT &END SCF - &POISSON - POISSON_SOLVER MT - &MT - ALPHA 7.0 - #REL_CUTOFF 1.2 - &END - PERIODIC NONE - &END POISSON + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS &CELL - ABC 3.0 3.0 3.0 - PERIODIC NONE + ABC 3.0 3.0 3.0 + PERIODIC NONE &END CELL - - &KIND O - BASIS_SET 6-31G* - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 100 - &END - - &KIND C - BASIS_SET 6-31G* - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 100 - &END - &COORD C 0.000000 0.000000 -0.004108 O 0.000000 0.000000 1.132332 - &END + &END COORD + &KIND O + BASIS_SET 6-31G* + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 100 + &END KIND + &KIND C + BASIS_SET 6-31G* + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 100 + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gapw-1/CO_xastpfh.inp b/tests/QS/regtest-gapw-1/CO_xastpfh.inp index 42eda7f587..5ff92f7314 100644 --- a/tests/QS/regtest-gapw-1/CO_xastpfh.inp +++ b/tests/QS/regtest-gapw-1/CO_xastpfh.inp @@ -1,43 +1,45 @@ #CPQA DEPENDS CO.inp - &GLOBAL - PROJECT CO_xastpfh - IOLEVEL MEDIUM - RUN_TYPE ENERGY -&END + IOLEVEL MEDIUM + PROJECT CO_xastpfh + RUN_TYPE ENERGY +&END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT - LSD BASIS_SET_FILE_NAME ALL_BASIS_SETS + LSD POTENTIAL_FILE_NAME POTENTIAL - RESTART_FILE_NAME CO-RESTART - &XC - &XC_FUNCTIONAL PADE - &END - &END - &QS - METHOD GAPW - EPS_GVG 1.0E-8 - EPS_PGF_ORB 1.0E-8 - QUADRATURE GC_LOG - EPSFIT 1.E-4 - EPSISO 1.0E-12 - EPSRHO0 1.E-8 - LMAXN0 2 - LMAXN1 6 - ALPHA0_H 10 - &END + RESTART_FILE_NAME CO-RESTART &MGRID - CUTOFF 50 - NGRIDS 1 - &END + CUTOFF 50 + NGRIDS 1 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &MT + ALPHA 7.0 + REL_CUTOFF 1.2 + &END MT + &END POISSON + &QS + ALPHA0_H 10 + EPSFIT 1.E-4 + EPSISO 1.0E-12 + EPSRHO0 1.E-8 + EPS_GVG 1.0E-8 + EPS_PGF_ORB 1.0E-8 + LMAXN0 2 + LMAXN1 6 + METHOD GAPW + QUADRATURE GC_LOG + &END QS &SCF - ADDED_MOS 1 1 - EPS_SCF 5.E-7 + ADDED_MOS 1 1 EPS_DIIS 0.4 + EPS_SCF 5.E-7 IGNORE_CONVERGENCE_FAILURE MAX_SCF 1 SCF_GUESS RESTART @@ -45,83 +47,74 @@ PRECONDITIONER FULL_ALL &END OT &PRINT - &TOTAL_DENSITIES MEDIUM - &END &RESTART - FILENAME =RESTART - &END - &END + FILENAME =RESTART + &END RESTART + &TOTAL_DENSITIES MEDIUM + &END TOTAL_DENSITIES + &END PRINT &END SCF - &POISSON - POISSON_SOLVER MT - &MT - ALPHA 7.0 - REL_CUTOFF 1.2 - &END - PERIODIC NONE - &END POISSON - &XAS + ADDED_MOS 20 + ATOMS_LIST 1 + ATOMS_LIST 2 + DIPOLE_FORM VELOCITY + METHOD TP_FH + STATE_SEARCH 2 + STATE_TYPE 1s + &LOCALIZE + &END LOCALIZE + &PRINT + &PROGRAM_RUN_INFO + &END PROGRAM_RUN_INFO + &RESTART + &EACH + XAS_SCF 1 + &END EACH + &END RESTART + &XAS_SPECTRUM + &END XAS_SPECTRUM + &XES_SPECTRUM + &END XES_SPECTRUM + &END PRINT &SCF + EPS_DIIS 0.4 EPS_SCF 0.000001 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 - EPS_DIIS 0.4 - &END - METHOD TP_FH - DIPOLE_FORM VELOCITY - STATE_TYPE 1s - STATE_SEARCH 2 - ATOMS_LIST 1 - ATOMS_LIST 2 - ADDED_MOS 20 - &LOCALIZE - &END - &PRINT - &PROGRAM_RUN_INFO - &END - &RESTART - &EACH - XAS_SCF 1 - &END - &END - &XES_SPECTRUM - &END - &XAS_SPECTRUM - &END - &END - - &END -## &PRINT -## &MO -## EIGENVALUES -## OCCUPATION_NUMBERS -## &END -## &END - &END SECTION DFT + &END SCF + &END XAS + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + ## &PRINT + ## &MO + ## EIGENVALUES + ## OCCUPATION_NUMBERS + ## &END + ## &END + &END DFT &SUBSYS &CELL - ABC 6.0 6.0 6.0 - PERIODIC NONE + ABC 6.0 6.0 6.0 + PERIODIC NONE &END CELL - - &KIND O - BASIS_SET 6-31G* - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 100 - &END - - &KIND C - BASIS_SET 6-31G* - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 100 - &END - &COORD C 0.000000 0.000000 -0.004108 O 0.000000 0.000000 1.132332 - &END + &END COORD + &KIND O + BASIS_SET 6-31G* + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 100 + &END KIND + &KIND C + BASIS_SET 6-31G* + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 100 + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gapw-1/CO_xastpfh_gsot.inp b/tests/QS/regtest-gapw-1/CO_xastpfh_gsot.inp index 5a4381e770..704f3213e4 100644 --- a/tests/QS/regtest-gapw-1/CO_xastpfh_gsot.inp +++ b/tests/QS/regtest-gapw-1/CO_xastpfh_gsot.inp @@ -1,38 +1,41 @@ #CPQA DEPENDS CO.inp - &GLOBAL - PROJECT CO_xastpfh_gsot - IOLEVEL MEDIUM - RUN_TYPE ENERGY -&END + IOLEVEL MEDIUM + PROJECT CO_xastpfh_gsot + RUN_TYPE ENERGY +&END GLOBAL &FORCE_EVAL METHOD Quickstep &DFT - LSD BASIS_SET_FILE_NAME ALL_BASIS_SETS + LSD POTENTIAL_FILE_NAME POTENTIAL - RESTART_FILE_NAME CO-RESTART - &XC - &XC_FUNCTIONAL PADE - &END - &END - &QS - METHOD GAPW - EPS_GVG 1.0E-8 - EPS_PGF_ORB 1.0E-8 - QUADRATURE GC_LOG - EPSFIT 1.E-4 - EPSISO 1.0E-12 - EPSRHO0 1.E-8 - LMAXN0 2 - LMAXN1 6 - ALPHA0_H 10 - &END + RESTART_FILE_NAME CO-RESTART &MGRID - CUTOFF 50 - NGRIDS 1 - &END + CUTOFF 50 + NGRIDS 1 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &MT + ALPHA 7.0 + REL_CUTOFF 1.2 + &END MT + &END POISSON + &QS + ALPHA0_H 10 + EPSFIT 1.E-4 + EPSISO 1.0E-12 + EPSRHO0 1.E-8 + EPS_GVG 1.0E-8 + EPS_PGF_ORB 1.0E-8 + LMAXN0 2 + LMAXN1 6 + METHOD GAPW + QUADRATURE GC_LOG + &END QS &SCF EPS_DIIS 0.4 EPS_SCF 5.E-7 @@ -40,81 +43,77 @@ MAX_SCF 1 SCF_GUESS RESTART # ADDED_MOS 1 1 - &OT # OFF + &OT # OFF PRECONDITIONER FULL_ALL &END OT &PRINT - &TOTAL_DENSITIES MEDIUM - &END &RESTART FILENAME =RESTART - &END - &END + &END RESTART + &TOTAL_DENSITIES MEDIUM + &END TOTAL_DENSITIES + &END PRINT &END SCF - &POISSON - POISSON_SOLVER MT - &MT - ALPHA 7.0 - REL_CUTOFF 1.2 - &END - PERIODIC NONE - &END POISSON &XAS - &SCF - EPS_SCF 0.000001 - MAX_SCF 10 - EPS_DIIS 0.4 - &END - METHOD TP_FH - DIPOLE_FORM VELOCITY - STATE_TYPE 1s - STATE_SEARCH 2 - ATOMS_LIST 1 - ATOMS_LIST 2 - ADDED_MOS 20 + ADDED_MOS 20 + ATOMS_LIST 1 + ATOMS_LIST 2 + DIPOLE_FORM VELOCITY + METHOD TP_FH + STATE_SEARCH 2 + STATE_TYPE 1s &LOCALIZE - &END + &END LOCALIZE &PRINT &PROGRAM_RUN_INFO - &END + &END PROGRAM_RUN_INFO &RESTART &EACH XAS_SCF 1 - &END - &END - &XES_SPECTRUM - &END + &END EACH + &END RESTART &XAS_SPECTRUM - &END - &END - &END + &END XAS_SPECTRUM + &XES_SPECTRUM + &END XES_SPECTRUM + &END PRINT + &SCF + EPS_DIIS 0.4 + EPS_SCF 0.000001 + MAX_SCF 10 + &END SCF + &END XAS + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC ## &PRINT ## &MO ## EIGENVALUES ## OCCUPATION_NUMBERS ## &END ## &END - &END SECTION DFT + &END DFT &SUBSYS &CELL - ABC 6.0 6.0 6.0 + ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL - &KIND O - BASIS_SET 6-31G* - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 100 - &END - &KIND C - BASIS_SET 6-31G* - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 100 - &END &COORD C 0.000000 0.000000 -0.004108 O 0.000000 0.000000 1.132332 - &END + &END COORD + &KIND O + BASIS_SET 6-31G* + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 100 + &END KIND + &KIND C + BASIS_SET 6-31G* + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 100 + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gapw-1/CO_xastpflex.inp b/tests/QS/regtest-gapw-1/CO_xastpflex.inp index 6594faa000..9f4b506039 100644 --- a/tests/QS/regtest-gapw-1/CO_xastpflex.inp +++ b/tests/QS/regtest-gapw-1/CO_xastpflex.inp @@ -1,41 +1,42 @@ #CPQA DEPENDS CO.inp - &GLOBAL - PROJECT co_tphh - IOLEVEL MEDIUM - RUN_TYPE ENERGY -&END + IOLEVEL MEDIUM + PROJECT co_tphh + RUN_TYPE ENERGY +&END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT - LSD BASIS_SET_FILE_NAME ALL_BASIS_SETS + LSD POTENTIAL_FILE_NAME POTENTIAL - RESTART_FILE_NAME CO-RESTART - &XC - &XC_FUNCTIONAL PADE - &END - &END - &QS - METHOD GAPW - EPS_GVG 1.0E-8 - EPS_PGF_ORB 1.0E-8 - QUADRATURE GC_LOG - EPSFIT 1.E-4 - EPSISO 1.0E-12 - EPSRHO0 1.E-8 - LMAXN0 2 - LMAXN1 6 - ALPHA0_H 10 - &END + RESTART_FILE_NAME CO-RESTART &MGRID - CUTOFF 50 - NGRIDS 1 - &END + CUTOFF 50 + NGRIDS 1 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &MT + ALPHA 7.0 + &END MT + &END POISSON + &QS + ALPHA0_H 10 + EPSFIT 1.E-4 + EPSISO 1.0E-12 + EPSRHO0 1.E-8 + EPS_GVG 1.0E-8 + EPS_PGF_ORB 1.0E-8 + LMAXN0 2 + LMAXN1 6 + METHOD GAPW + QUADRATURE GC_LOG + &END QS &SCF - ADDED_MOS 1 1 + ADDED_MOS 1 1 EPS_DIIS 0.4 EPS_SCF 5.E-7 IGNORE_CONVERGENCE_FAILURE @@ -45,70 +46,62 @@ PRECONDITIONER FULL_ALL &END OT &PRINT - &TOTAL_DENSITIES MEDIUM - &END &RESTART - FILENAME =CO_xastphh-RESTART - &END - &END - + FILENAME =CO_xastphh-RESTART + &END RESTART + &TOTAL_DENSITIES MEDIUM + &END TOTAL_DENSITIES + &END PRINT &END SCF - &POISSON - POISSON_SOLVER MT - &MT - ALPHA 7.0 - &END - PERIODIC NONE - &END POISSON - &XAS - METHOD TP_FLEX - ATOMS_LIST 1 1 + ATOMS_LIST 1 1 + METHOD TP_FLEX &LOCALIZE &PRINT - &END - &END + &END PRINT + &END LOCALIZE &PRINT - &PROGRAM_RUN_INFO - &END - &RESTART - FILENAME ./co_tphh - &EACH - XAS_SCF 1 - &END - &END - &XAS_SPECTRUM - FILENAME ./pippo - &END - &XES_SPECTRUM - FILENAME ./co_tphh - &END - &END - &END + &PROGRAM_RUN_INFO + &END PROGRAM_RUN_INFO + &RESTART + FILENAME ./co_tphh + &EACH + XAS_SCF 1 + &END EACH + &END RESTART + &XAS_SPECTRUM + FILENAME ./pippo + &END XAS_SPECTRUM + &XES_SPECTRUM + FILENAME ./co_tphh + &END XES_SPECTRUM + &END PRINT + &END XAS + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS &CELL - ABC 3.0 3.0 3.0 - PERIODIC NONE + ABC 3.0 3.0 3.0 + PERIODIC NONE &END CELL - - &KIND O - BASIS_SET 6-31G* - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 100 - &END - - &KIND C - BASIS_SET 6-31G* - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 100 - &END - &COORD C 0.000000 0.000000 -0.004108 O 0.000000 0.000000 1.132332 - &END + &END COORD + &KIND O + BASIS_SET 6-31G* + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 100 + &END KIND + &KIND C + BASIS_SET 6-31G* + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 100 + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gapw-1/CO_xastpflex_c0.3.inp b/tests/QS/regtest-gapw-1/CO_xastpflex_c0.3.inp index 0e47b6539a..83c17d5000 100644 --- a/tests/QS/regtest-gapw-1/CO_xastpflex_c0.3.inp +++ b/tests/QS/regtest-gapw-1/CO_xastpflex_c0.3.inp @@ -1,41 +1,42 @@ #CPQA DEPENDS CO.inp - &GLOBAL - PROJECT co_tphh - IOLEVEL MEDIUM - RUN_TYPE ENERGY -&END + IOLEVEL MEDIUM + PROJECT co_tphh + RUN_TYPE ENERGY +&END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT - LSD BASIS_SET_FILE_NAME ALL_BASIS_SETS + LSD POTENTIAL_FILE_NAME POTENTIAL - RESTART_FILE_NAME CO-RESTART - &XC - &XC_FUNCTIONAL PADE - &END - &END - &QS - METHOD GAPW - EPS_GVG 1.0E-8 - EPS_PGF_ORB 1.0E-8 - QUADRATURE GC_LOG - EPSFIT 1.E-4 - EPSISO 1.0E-12 - EPSRHO0 1.E-8 - LMAXN0 2 - LMAXN1 6 - ALPHA0_H 10 - &END + RESTART_FILE_NAME CO-RESTART &MGRID - CUTOFF 50 - NGRIDS 1 - &END + CUTOFF 50 + NGRIDS 1 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &MT + ALPHA 7.0 + &END MT + &END POISSON + &QS + ALPHA0_H 10 + EPSFIT 1.E-4 + EPSISO 1.0E-12 + EPSRHO0 1.E-8 + EPS_GVG 1.0E-8 + EPS_PGF_ORB 1.0E-8 + LMAXN0 2 + LMAXN1 6 + METHOD GAPW + QUADRATURE GC_LOG + &END QS &SCF - ADDED_MOS 1 1 + ADDED_MOS 1 1 EPS_DIIS 0.4 EPS_SCF 5.E-7 IGNORE_CONVERGENCE_FAILURE @@ -45,82 +46,73 @@ PRECONDITIONER FULL_ALL &END OT &PRINT - &TOTAL_DENSITIES MEDIUM - &END &RESTART - FILENAME =CO_xastphh-RESTART - &END - &END - + FILENAME =CO_xastphh-RESTART + &END RESTART + &TOTAL_DENSITIES MEDIUM + &END TOTAL_DENSITIES + &END PRINT &END SCF - &POISSON - POISSON_SOLVER MT - &MT - ALPHA 7.0 - &END - PERIODIC NONE - &END POISSON - &XAS - METHOD TP_FLEX - &SCF - EPS_SCF 0.001 - MAX_SCF 6 - EPS_DIIS 0.4 - &END - XAS_CORE 0.3 - DIPOLE_FORM VELOCITY - STATE_TYPE 1s - STATE_SEARCH 2 - ATOMS_LIST 1 - ATOMS_LIST 2 - ADDED_MOS 20 + ADDED_MOS 20 + ATOMS_LIST 1 + ATOMS_LIST 2 + DIPOLE_FORM VELOCITY + METHOD TP_FLEX + STATE_SEARCH 2 + STATE_TYPE 1s + XAS_CORE 0.3 &LOCALIZE &PRINT - &END - &END + &END PRINT + &END LOCALIZE &PRINT - &PROGRAM_RUN_INFO - &END - &RESTART - FILENAME ./co_tphh - &EACH - XAS_SCF 1 - &END - &END - &XAS_SPECTRUM - FILENAME ./pippo - &END - &XES_SPECTRUM - FILENAME ./co_tphh - &END - - &END - &END - &END SECTION DFT + &PROGRAM_RUN_INFO + &END PROGRAM_RUN_INFO + &RESTART + FILENAME ./co_tphh + &EACH + XAS_SCF 1 + &END EACH + &END RESTART + &XAS_SPECTRUM + FILENAME ./pippo + &END XAS_SPECTRUM + &XES_SPECTRUM + FILENAME ./co_tphh + &END XES_SPECTRUM + &END PRINT + &SCF + EPS_DIIS 0.4 + EPS_SCF 0.001 + MAX_SCF 6 + &END SCF + &END XAS + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT &SUBSYS &CELL - ABC 3.0 3.0 3.0 - PERIODIC NONE + ABC 3.0 3.0 3.0 + PERIODIC NONE &END CELL - - &KIND O - BASIS_SET 6-31G* - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 100 - &END - - &KIND C - BASIS_SET 6-31G* - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 100 - &END - &COORD C 0.000000 0.000000 -0.004108 O 0.000000 0.000000 1.132332 - &END + &END COORD + &KIND O + BASIS_SET 6-31G* + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 100 + &END KIND + &KIND C + BASIS_SET 6-31G* + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 100 + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gapw-1/CO_xastpflex_c0.3l0.7.inp b/tests/QS/regtest-gapw-1/CO_xastpflex_c0.3l0.7.inp index 95bf075707..e23a64ca37 100644 --- a/tests/QS/regtest-gapw-1/CO_xastpflex_c0.3l0.7.inp +++ b/tests/QS/regtest-gapw-1/CO_xastpflex_c0.3l0.7.inp @@ -1,41 +1,42 @@ #CPQA DEPENDS CO.inp - &GLOBAL - PROJECT co_tphh - IOLEVEL MEDIUM - RUN_TYPE ENERGY -&END + IOLEVEL MEDIUM + PROJECT co_tphh + RUN_TYPE ENERGY +&END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT - LSD BASIS_SET_FILE_NAME ALL_BASIS_SETS + LSD POTENTIAL_FILE_NAME POTENTIAL - RESTART_FILE_NAME CO-RESTART - &XC - &XC_FUNCTIONAL PADE - &END - &END - &QS - METHOD GAPW - EPS_GVG 1.0E-8 - EPS_PGF_ORB 1.0E-8 - QUADRATURE GC_LOG - EPSFIT 1.E-4 - EPSISO 1.0E-12 - EPSRHO0 1.E-8 - LMAXN0 2 - LMAXN1 6 - ALPHA0_H 10 - &END + RESTART_FILE_NAME CO-RESTART &MGRID - CUTOFF 50 - NGRIDS 1 - &END + CUTOFF 50 + NGRIDS 1 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &MT + ALPHA 7.0 + &END MT + &END POISSON + &QS + ALPHA0_H 10 + EPSFIT 1.E-4 + EPSISO 1.0E-12 + EPSRHO0 1.E-8 + EPS_GVG 1.0E-8 + EPS_PGF_ORB 1.0E-8 + LMAXN0 2 + LMAXN1 6 + METHOD GAPW + QUADRATURE GC_LOG + &END QS &SCF - ADDED_MOS 1 1 + ADDED_MOS 1 1 EPS_DIIS 0.4 EPS_SCF 5.E-7 IGNORE_CONVERGENCE_FAILURE @@ -45,83 +46,74 @@ PRECONDITIONER FULL_ALL &END OT &PRINT - &TOTAL_DENSITIES MEDIUM - &END &RESTART - FILENAME =CO_xastphh-RESTART - &END - &END - + FILENAME =CO_xastphh-RESTART + &END RESTART + &TOTAL_DENSITIES MEDIUM + &END TOTAL_DENSITIES + &END PRINT &END SCF - &POISSON - POISSON_SOLVER MT - &MT - ALPHA 7.0 - &END - PERIODIC NONE - &END POISSON - &XAS - METHOD TP_FLEX - &SCF - EPS_SCF 0.001 - MAX_SCF 6 - EPS_DIIS 0.4 - &END - XAS_CORE 0.3 - XAS_TOT_EL 7. - DIPOLE_FORM VELOCITY - STATE_TYPE 1s - STATE_SEARCH 2 - ATOMS_LIST 1 - ATOMS_LIST 2 - ADDED_MOS 20 + ADDED_MOS 20 + ATOMS_LIST 1 + ATOMS_LIST 2 + DIPOLE_FORM VELOCITY + METHOD TP_FLEX + STATE_SEARCH 2 + STATE_TYPE 1s + XAS_CORE 0.3 + XAS_TOT_EL 7. &LOCALIZE &PRINT - &END - &END + &END PRINT + &END LOCALIZE &PRINT - &PROGRAM_RUN_INFO - &END - &RESTART - FILENAME ./co_tphh - &EACH - XAS_SCF 1 - &END - &END - &XAS_SPECTRUM - FILENAME ./pippo - &END - &XES_SPECTRUM - FILENAME ./co_tphh - &END - - &END - &END - &END SECTION DFT + &PROGRAM_RUN_INFO + &END PROGRAM_RUN_INFO + &RESTART + FILENAME ./co_tphh + &EACH + XAS_SCF 1 + &END EACH + &END RESTART + &XAS_SPECTRUM + FILENAME ./pippo + &END XAS_SPECTRUM + &XES_SPECTRUM + FILENAME ./co_tphh + &END XES_SPECTRUM + &END PRINT + &SCF + EPS_DIIS 0.4 + EPS_SCF 0.001 + MAX_SCF 6 + &END SCF + &END XAS + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT &SUBSYS &CELL - ABC 3.0 3.0 3.0 - PERIODIC NONE + ABC 3.0 3.0 3.0 + PERIODIC NONE &END CELL - - &KIND O - BASIS_SET 6-31G* - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 100 - &END - - &KIND C - BASIS_SET 6-31G* - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 100 - &END - &COORD C 0.000000 0.000000 -0.004108 O 0.000000 0.000000 1.132332 - &END + &END COORD + &KIND O + BASIS_SET 6-31G* + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 100 + &END KIND + &KIND C + BASIS_SET 6-31G* + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 100 + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gapw-1/CO_xastphh.inp b/tests/QS/regtest-gapw-1/CO_xastphh.inp index 59ed238226..93a0353952 100644 --- a/tests/QS/regtest-gapw-1/CO_xastphh.inp +++ b/tests/QS/regtest-gapw-1/CO_xastphh.inp @@ -1,43 +1,45 @@ #CPQA DEPENDS CO.inp - &GLOBAL - PROJECT co_tphh - IOLEVEL MEDIUM - RUN_TYPE ENERGY -&END + IOLEVEL MEDIUM + PROJECT co_tphh + RUN_TYPE ENERGY +&END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT - LSD BASIS_SET_FILE_NAME ALL_BASIS_SETS + LSD POTENTIAL_FILE_NAME POTENTIAL - RESTART_FILE_NAME CO-RESTART - &XC - &XC_FUNCTIONAL PADE - &END - &END - &QS - METHOD GAPW - EPS_GVG 1.0E-8 - EPS_PGF_ORB 1.0E-8 - QUADRATURE GC_LOG - EPSFIT 1.E-4 - EPSISO 1.0E-12 - EPSRHO0 1.E-8 - LMAXN0 2 - LMAXN1 6 - ALPHA0_H 10 - &END + RESTART_FILE_NAME CO-RESTART &MGRID - CUTOFF 50 - NGRIDS 1 - &END + CUTOFF 50 + NGRIDS 1 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &MT + ALPHA 7.0 + # REL_CUTOFF 1.2 + &END MT + &END POISSON + &QS + ALPHA0_H 10 + EPSFIT 1.E-4 + EPSISO 1.0E-12 + EPSRHO0 1.E-8 + EPS_GVG 1.0E-8 + EPS_PGF_ORB 1.0E-8 + LMAXN0 2 + LMAXN1 6 + METHOD GAPW + QUADRATURE GC_LOG + &END QS &SCF - ADDED_MOS 1 1 - EPS_SCF 5.E-7 + ADDED_MOS 1 1 EPS_DIIS 0.4 + EPS_SCF 5.E-7 IGNORE_CONVERGENCE_FAILURE MAX_SCF 1 SCF_GUESS RESTART @@ -45,89 +47,79 @@ PRECONDITIONER FULL_ALL &END OT &PRINT - &TOTAL_DENSITIES MEDIUM - &END &RESTART - FILENAME =CO_xastphh-RESTART - &END - &END - + FILENAME =CO_xastphh-RESTART + &END RESTART + &TOTAL_DENSITIES MEDIUM + &END TOTAL_DENSITIES + &END PRINT &END SCF - &POISSON - POISSON_SOLVER MT - &MT - ALPHA 7.0 - # REL_CUTOFF 1.2 - &END - PERIODIC NONE - &END POISSON - &XAS + ADDED_MOS 20 + ATOMS_LIST 1 + ATOMS_LIST 2 + DIPOLE_FORM VELOCITY + METHOD TP_HH + STATE_SEARCH 2 + STATE_TYPE 1s + &LOCALIZE + &PRINT + &END PRINT + &END LOCALIZE + &PRINT + &PROGRAM_RUN_INFO + &END PROGRAM_RUN_INFO + &RESTART + FILENAME ./co_tphh + &EACH + XAS_SCF 1 + &END EACH + &END RESTART + &XAS_SPECTRUM + FILENAME ./pippo + &END XAS_SPECTRUM + &XES_SPECTRUM + FILENAME ./co_tphh + &END XES_SPECTRUM + &END PRINT &SCF + EPS_DIIS 0.4 EPS_SCF 0.000001 IGNORE_CONVERGENCE_FAILURE MAX_SCF 3 - EPS_DIIS 0.4 - &END - METHOD TP_HH - DIPOLE_FORM VELOCITY - STATE_TYPE 1s - STATE_SEARCH 2 - ATOMS_LIST 1 - ATOMS_LIST 2 - ADDED_MOS 20 - &LOCALIZE - &PRINT - &END - &END - &PRINT - &PROGRAM_RUN_INFO - &END - &RESTART - FILENAME ./co_tphh - &EACH - XAS_SCF 1 - &END - &END - &XAS_SPECTRUM - FILENAME ./pippo - &END - &XES_SPECTRUM - FILENAME ./co_tphh - &END - - &END - &END -## &PRINT -## &MO -## EIGENVALUES -## OCCUPATION_NUMBERS -## &END -## &END - &END SECTION DFT + &END SCF + &END XAS + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + ## &PRINT + ## &MO + ## EIGENVALUES + ## OCCUPATION_NUMBERS + ## &END + ## &END + &END DFT &SUBSYS &CELL - ABC 3.0 3.0 3.0 - PERIODIC NONE + ABC 3.0 3.0 3.0 + PERIODIC NONE &END CELL - - &KIND O - BASIS_SET 6-31G* - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 100 - &END - - &KIND C - BASIS_SET 6-31G* - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 100 - &END - &COORD C 0.000000 0.000000 -0.004108 O 0.000000 0.000000 1.132332 - &END + &END COORD + &KIND O + BASIS_SET 6-31G* + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 100 + &END KIND + &KIND C + BASIS_SET 6-31G* + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 100 + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gapw-1/CO_xastphh_r.inp b/tests/QS/regtest-gapw-1/CO_xastphh_r.inp index df3f2ac20c..abecd11d4f 100644 --- a/tests/QS/regtest-gapw-1/CO_xastphh_r.inp +++ b/tests/QS/regtest-gapw-1/CO_xastphh_r.inp @@ -1,128 +1,121 @@ #CPQA DEPENDS CO_xastphh.inp - &GLOBAL - PROJECT co_tphh_r - IOLEVEL MEDIUM - RUN_TYPE ENERGY -&END + IOLEVEL MEDIUM + PROJECT co_tphh_r + RUN_TYPE ENERGY +&END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT - LSD BASIS_SET_FILE_NAME ALL_BASIS_SETS + LSD POTENTIAL_FILE_NAME POTENTIAL - RESTART_FILE_NAME CO_xastphh-RESTART - &XC - &XC_FUNCTIONAL PADE - &END - &END - &QS - METHOD GAPW - EPS_GVG 1.0E-8 - EPS_PGF_ORB 1.0E-8 - QUADRATURE GC_LOG - EPSFIT 1.E-4 - EPSISO 1.0E-12 - EPSRHO0 1.E-8 - LMAXN0 2 - LMAXN1 6 - ALPHA0_H 10 - &END + RESTART_FILE_NAME CO_xastphh-RESTART &MGRID - CUTOFF 50 - NGRIDS 1 - &END + CUTOFF 50 + NGRIDS 1 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &MT + ALPHA 7.0 + REL_CUTOFF 1.2 + &END MT + &END POISSON + &QS + ALPHA0_H 10 + EPSFIT 1.E-4 + EPSISO 1.0E-12 + EPSRHO0 1.E-8 + EPS_GVG 1.0E-8 + EPS_PGF_ORB 1.0E-8 + LMAXN0 2 + LMAXN1 6 + METHOD GAPW + QUADRATURE GC_LOG + &END QS &SCF - SCF_GUESS RESTART - EPS_SCF 5.E-7 + ADDED_MOS 1 1 EPS_DIIS 0.4 + EPS_SCF 5.E-7 IGNORE_CONVERGENCE_FAILURE MAX_SCF 1 - ADDED_MOS 1 1 + SCF_GUESS RESTART &OT OFF PRECONDITIONER FULL_ALL &END OT &PRINT - &TOTAL_DENSITIES MEDIUM - &END &RESTART - FILENAME =RESTART - &END - &END - + FILENAME =RESTART + &END RESTART + &TOTAL_DENSITIES MEDIUM + &END TOTAL_DENSITIES + &END PRINT &END SCF - &POISSON - POISSON_SOLVER MT - &MT - ALPHA 7.0 - REL_CUTOFF 1.2 - &END - PERIODIC NONE - &END POISSON &XAS + ADDED_MOS 20 + ATOMS_LIST 1 + ATOMS_LIST 2 + DIPOLE_FORM VELOCITY + METHOD TP_HH + RESTART + STATE_SEARCH 2 + STATE_TYPE 1s + &LOCALIZE + &END LOCALIZE + &PRINT + &PROGRAM_RUN_INFO + &END PROGRAM_RUN_INFO + &RESTART + FILENAME ./co_tphh + &EACH + XAS_SCF 1 + &END EACH + &END RESTART + &XAS_SPECTRUM + FILENAME ./co_tphh_r + &END XAS_SPECTRUM + &END PRINT &SCF EPS_DIIS 0.4 EPS_SCF 0.01 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 - &END - METHOD TP_HH - DIPOLE_FORM VELOCITY - STATE_TYPE 1s - STATE_SEARCH 2 - ATOMS_LIST 1 - ATOMS_LIST 2 - ADDED_MOS 20 - &LOCALIZE - &END - RESTART - &PRINT - &PROGRAM_RUN_INFO - &END - &RESTART - FILENAME ./co_tphh - &EACH - XAS_SCF 1 - &END - &END - &XAS_SPECTRUM - FILENAME ./co_tphh_r - &END - - &END - &END -## &PRINT -## &MO -## EIGENVALUES -## OCCUPATION_NUMBERS -## &END -## &END - &END SECTION DFT + &END SCF + &END XAS + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + ## &PRINT + ## &MO + ## EIGENVALUES + ## OCCUPATION_NUMBERS + ## &END + ## &END + &END DFT &SUBSYS &CELL - ABC 6.0 6.0 6.0 - PERIODIC NONE + ABC 6.0 6.0 6.0 + PERIODIC NONE &END CELL - - &KIND O - BASIS_SET 6-31G* - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 100 - &END - - &KIND C - BASIS_SET 6-31G* - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 100 - &END - &COORD C 0.000000 0.000000 -0.004108 O 0.000000 0.000000 1.132332 - &END + &END COORD + &KIND O + BASIS_SET 6-31G* + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 100 + &END KIND + &KIND C + BASIS_SET 6-31G* + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 100 + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gapw-1/c8_broy_gapw_all.inp b/tests/QS/regtest-gapw-1/c8_broy_gapw_all.inp index 6161a94fac..f20dbd8ff7 100644 --- a/tests/QS/regtest-gapw-1/c8_broy_gapw_all.inp +++ b/tests/QS/regtest-gapw-1/c8_broy_gapw_all.inp @@ -1,84 +1,79 @@ &GLOBAL - PROJECT c8_broy_gapw_all - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT c8_broy_gapw_all + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID - NGRIDS 4 CUTOFF 100 + NGRIDS 4 &END MGRID + &PRINT + &MO + ADD_LAST NUMERIC + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 100 + &END EACH + &END MO + ## &MO_CUBES + ## NHOMO 64 + ## NLUMO 20 + ## WRITE_CUBE F + ## &END + &END PRINT &QS - METHOD GAPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GAPW &END QS &SCF - SCF_GUESS ATOMIC - MAX_SCF 50 + ADDED_MOS 20 20 EPS_SCF 5.0e-3 - &SMEAR - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 500. - FIXED_MAGNETIC_MOMENT 0.0 - &END + MAX_SCF 50 + SCF_GUESS ATOMIC &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.1 - BETA 1.0 - NBUFFER 8 - GMIX_P - &END - ADDED_MOS 20 20 + ALPHA 0.1 + BETA 1.0 + GMIX_P + METHOD BROYDEN_MIXING + NBUFFER 8 + &END MIXING + &SMEAR + ELECTRONIC_TEMPERATURE 500. + FIXED_MAGNETIC_MOMENT 0.0 + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 100 - &END - ADD_LAST NUMERIC - EIGENVALUES - OCCUPATION_NUMBERS - &END -## &MO_CUBES -## NHOMO 64 -## NLUMO 20 -## WRITE_CUBE F -## &END - &END &END DFT - + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - - &KIND C - BASIS_SET 6-31Gxx - POTENTIAL ALL - &END - + &KIND C + BASIS_SET 6-31Gxx + POTENTIAL ALL + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/C_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/C_8.xyz &END TOPOLOGY - &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-gapw-1/c8_broy_gapw_all_xashh.inp b/tests/QS/regtest-gapw-1/c8_broy_gapw_all_xashh.inp index 0ed3958bb3..9d57c49a9f 100644 --- a/tests/QS/regtest-gapw-1/c8_broy_gapw_all_xashh.inp +++ b/tests/QS/regtest-gapw-1/c8_broy_gapw_all_xashh.inp @@ -1,129 +1,122 @@ &GLOBAL - PROJECT c8_broy_xashh_c - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT c8_broy_xashh_c + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID - NGRIDS 4 CUTOFF 100 + NGRIDS 4 &END MGRID + &PRINT + &MO + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 100 + &END EACH + &END MO + ## &MO_CUBES + ## NHOMO 64 + ## NLUMO 20 + ## WRITE_CUBE F + ## &END + &END PRINT &QS - METHOD GAPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GAPW &END QS &SCF - SCF_GUESS ATOMIC - MAX_SCF 50 + ADDED_MOS 20 20 EPS_SCF 5.0e-3 - &SMEAR - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 500. - FIXED_MAGNETIC_MOMENT 0. - &END + MAX_SCF 50 + SCF_GUESS ATOMIC &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.2 - BETA 1.0 - NBUFFER 8 - GMIX_P - &END - ADDED_MOS 20 20 + ALPHA 0.2 + BETA 1.0 + GMIX_P + METHOD BROYDEN_MIXING + NBUFFER 8 + &END MIXING + &SMEAR + ELECTRONIC_TEMPERATURE 500. + FIXED_MAGNETIC_MOMENT 0. + METHOD FERMI_DIRAC + &END SMEAR &END SCF + &XAS + ADDED_MOS 200 + ATOMS_LIST 3 4 5 + DIPOLE_FORM VELOCITY + METHOD TP_HH + STATE_SEARCH 16 + STATE_TYPE 1s + &LOCALIZE + &END LOCALIZE + ## RESTART + ## WFN_RESTART_FILE_NAME ./c8_broy_xashh + &PRINT + &PROGRAM_RUN_INFO + &END PROGRAM_RUN_INFO + &RESTART + ADD_LAST NUMERIC + FILENAME ./c8_broy_xashh + &EACH + XAS_SCF 15 + &END EACH + &END RESTART + &XAS_SPECTRUM + FILENAME ./c8_broy_xashh + &END XAS_SPECTRUM + &XES_SPECTRUM + FILENAME ./c8_broy_xashh + &END XES_SPECTRUM + &END PRINT + &SCF + EPS_SCF 1.0E-1 + MAX_SCF 500 + &MIXING + ALPHA 0.1 + BETA 1.5 + GMIX_P + METHOD BROYDEN_MIXING + NBUFFER 8 + &END MIXING + &SMEAR ON + ELECTRONIC_TEMPERATURE [K] 300 + METHOD FERMI_DIRAC + &END SMEAR + &END SCF + &END XAS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - - &XAS - &SCF - EPS_SCF 1.0E-1 - MAX_SCF 500 - &SMEAR ON - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE [K] 300 - &END - &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.1 - BETA 1.5 - NBUFFER 8 - GMIX_P - &END MIXING - &END - - METHOD TP_HH - DIPOLE_FORM VELOCITY - STATE_TYPE 1s - STATE_SEARCH 16 - ATOMS_LIST 3 4 5 - ADDED_MOS 200 - &LOCALIZE - &END -## RESTART -## WFN_RESTART_FILE_NAME ./c8_broy_xashh - &PRINT - &PROGRAM_RUN_INFO - &END - &RESTART - FILENAME ./c8_broy_xashh - &EACH - XAS_SCF 15 - &END - ADD_LAST NUMERIC - &END - &XAS_SPECTRUM - FILENAME ./c8_broy_xashh - &END - &XES_SPECTRUM - FILENAME ./c8_broy_xashh - &END - &END - &END - &PRINT - &MO - &EACH - QS_SCF 100 - &END - EIGENVALUES - OCCUPATION_NUMBERS - &END -## &MO_CUBES -## NHOMO 64 -## NLUMO 20 -## WRITE_CUBE F -## &END - &END &END DFT - + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - - &KIND C - BASIS_SET 6-31Gxx - POTENTIAL ALL - &END - + &KIND C + BASIS_SET 6-31Gxx + POTENTIAL ALL + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/C_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/C_8.xyz &END TOPOLOGY - &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-gapw-1/c8_pmix_gapw_all.inp b/tests/QS/regtest-gapw-1/c8_pmix_gapw_all.inp index 8a2993aa09..6f9c689285 100644 --- a/tests/QS/regtest-gapw-1/c8_pmix_gapw_all.inp +++ b/tests/QS/regtest-gapw-1/c8_pmix_gapw_all.inp @@ -1,76 +1,71 @@ &GLOBAL - PROJECT c8_pmix_gapw_all - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT c8_pmix_gapw_all + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID - NGRIDS 4 CUTOFF 100 + NGRIDS 4 &END MGRID + &PRINT + &MO + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 100 + &END EACH + &END MO + ## &MO_CUBES + ## NHOMO 64 + ## NLUMO 20 + ## WRITE_CUBE F + ## &END + &END PRINT &QS - METHOD GAPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GAPW &END QS &SCF - SCF_GUESS ATOMIC - MAX_SCF 500 - EPS_SCF 5.0e-2 + ADDED_MOS 20 20 EPS_DIIS 5.0e-4 + EPS_SCF 5.0e-2 + MAX_SCF 500 + SCF_GUESS ATOMIC &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.05 - &END - ADDED_MOS 20 20 + ALPHA 0.05 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 100 - &END - EIGENVALUES - OCCUPATION_NUMBERS - &END -## &MO_CUBES -## NHOMO 64 -## NLUMO 20 -## WRITE_CUBE F -## &END - &END &END DFT - + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - - &KIND C - BASIS_SET 6-31Gxx - POTENTIAL ALL - &END - + &KIND C + BASIS_SET 6-31Gxx + POTENTIAL ALL + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/C_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/C_8.xyz &END TOPOLOGY - &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-gapw-1/c8_pmix_gapw_all_xashh.inp b/tests/QS/regtest-gapw-1/c8_pmix_gapw_all_xashh.inp index f406c839c6..519d4507f5 100644 --- a/tests/QS/regtest-gapw-1/c8_pmix_gapw_all_xashh.inp +++ b/tests/QS/regtest-gapw-1/c8_pmix_gapw_all_xashh.inp @@ -1,119 +1,112 @@ #CPQA DEPENDS c8_pmix_gapw_all.inp - &GLOBAL - PROJECT c8_pmix_xashh - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT c8_pmix_xashh + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - RESTART_FILE_NAME c8_pmix_gapw_all-RESTART.wfn LSD + POTENTIAL_FILE_NAME POTENTIAL + RESTART_FILE_NAME c8_pmix_gapw_all-RESTART.wfn &MGRID - NGRIDS 4 CUTOFF 100 + NGRIDS 4 &END MGRID + &PRINT + &MO + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 100 + &END EACH + &END MO + ## &MO_CUBES + ## NHOMO 64 + ## NLUMO 20 + ## WRITE_CUBE F + ## &END + &END PRINT &QS - METHOD GAPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GAPW &END QS &SCF - SCF_GUESS RESTART - MAX_SCF 500 - EPS_SCF 5.0e-2 + ADDED_MOS 20 20 EPS_DIIS 5.0e-4 + EPS_SCF 5.0e-2 + MAX_SCF 500 + SCF_GUESS RESTART &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.05 - &END - ADDED_MOS 20 20 + ALPHA 0.05 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF + &XAS + ADDED_MOS 200 + ATOMS_LIST 3 4 5 + DIPOLE_FORM VELOCITY + METHOD TP_HH + STATE_SEARCH 16 + STATE_TYPE 1s + &LOCALIZE + &END LOCALIZE + &PRINT + &PROGRAM_RUN_INFO + &END PROGRAM_RUN_INFO + &RESTART + ADD_LAST NUMERIC + FILENAME ./c8_pmix_xashh + &EACH + XAS_SCF 15 + &END EACH + &END RESTART + &XAS_SPECTRUM + FILENAME ./c8_pmix_xashh + &END XAS_SPECTRUM + &XES_SPECTRUM + FILENAME ./c8_pmix_xashh + &END XES_SPECTRUM + &END PRINT + &SCF + EPS_SCF 5.0E-1 + MAX_SCF 500 + &MIXING + ALPHA 0.05 + METHOD DIRECT_P_MIXING + &END MIXING + &SMEAR OFF + ELECTRONIC_TEMPERATURE [K] 800 + METHOD FERMI_DIRAC + &END SMEAR + &END SCF + &END XAS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - - &XAS - &SCF - EPS_SCF 5.0E-1 - MAX_SCF 500 - &SMEAR OFF - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE [K] 800 - &END - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.05 - &END MIXING - &END SCF - METHOD TP_HH - DIPOLE_FORM VELOCITY - STATE_TYPE 1s - STATE_SEARCH 16 - ATOMS_LIST 3 4 5 - ADDED_MOS 200 - &LOCALIZE - &END - &PRINT - &PROGRAM_RUN_INFO - &END - &RESTART - FILENAME ./c8_pmix_xashh - &EACH - XAS_SCF 15 - &END - ADD_LAST NUMERIC - &END - &XAS_SPECTRUM - FILENAME ./c8_pmix_xashh - &END - &XES_SPECTRUM - FILENAME ./c8_pmix_xashh - &END - &END - &END - &PRINT - &MO - &EACH - QS_SCF 100 - &END - EIGENVALUES - OCCUPATION_NUMBERS - &END -## &MO_CUBES -## NHOMO 64 -## NLUMO 20 -## WRITE_CUBE F -## &END - &END &END DFT - + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - - &KIND C - BASIS_SET 6-31Gxx - POTENTIAL ALL - &END - + &KIND C + BASIS_SET 6-31Gxx + POTENTIAL ALL + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/C_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/C_8.xyz &END TOPOLOGY - &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-gapw-2/C-levelshift.inp b/tests/QS/regtest-gapw-2/C-levelshift.inp index 74379e68ef..e24f7170ef 100644 --- a/tests/QS/regtest-gapw-2/C-levelshift.inp +++ b/tests/QS/regtest-gapw-2/C-levelshift.inp @@ -1,14 +1,15 @@ &GLOBAL - PROJECT C-levelshift PRINT_LEVEL LOW + PROJECT C-levelshift &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - ROKS - MULTIPLICITY 3 BASIS_SET_FILE_NAME EMSL_BASIS_SETS + MULTIPLICITY 3 POTENTIAL_FILE_NAME POTENTIAL + ROKS &MGRID CUTOFF 200 &END MGRID @@ -18,17 +19,17 @@ &END POISSON &PRINT &MO -# EIGENVALUES -# EIGENVECTORS -# OCCUPATION_NUMBERS + # EIGENVALUES + # EIGENVECTORS + # OCCUPATION_NUMBERS &END MO &END PRINT &QS ALPHA0_H 10.0 - EPS_DEFAULT 1.0E-8 EPSFIT 1.0E-4 EPSISO 1.0E-12 EPSRHO0 1.0E-6 + EPS_DEFAULT 1.0E-8 EXTRAPOLATION USE_PREV_P LMAXN0 2 LMAXN1 6 @@ -38,8 +39,8 @@ &SCF CHOLESKY OFF LEVEL_SHIFT [eV] 5.44 - ROKS_SCHEME high-spin ROKS_PARAMETERS 1/3 2/3 1/3 1/3 2/3 1/3 + ROKS_SCHEME high-spin SCF_GUESS atomic &END SCF &XC @@ -57,9 +58,9 @@ &END COORD &KIND C BASIS_SET 6-31Gx + LEBEDEV_GRID 50 POTENTIAL ALL RADIAL_GRID 50 - LEBEDEV_GRID 50 &END KIND &PRINT &KINDS diff --git a/tests/QS/regtest-gapw-2/H2-pbe-restart-rerun.inp b/tests/QS/regtest-gapw-2/H2-pbe-restart-rerun.inp index d19d2023f3..881275c9e0 100644 --- a/tests/QS/regtest-gapw-2/H2-pbe-restart-rerun.inp +++ b/tests/QS/regtest-gapw-2/H2-pbe-restart-rerun.inp @@ -1,27 +1,33 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2 + RUN_TYPE ENERGY +&END GLOBAL + #CPQA DEPENDS H2-pbe-restart-run.inp &FORCE_EVAL METHOD Quickstep &DFT - LSD - CHARGE +1 BASIS_SET_FILE_NAME EMSL_BASIS_SETS + CHARGE +1 + LSD POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME H2-pbe.restart &MGRID CUTOFF 250 REL_CUTOFF 50 &END MGRID - &QS - METHOD GAPW - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + METHOD GAPW + &END QS &SCF EPS_SCF 1.0E-6 - SCF_GUESS RESTART MAX_SCF 10 + SCF_GUESS RESTART &END SCF &XC &XC_FUNCTIONAL PBE @@ -34,8 +40,8 @@ PERIODIC NONE &END CELL &COORD - H 0.0 0.0 0.0 - H 0.0 0.0 1.0 + H 0.0 0.0 0.0 + H 0.0 0.0 1.0 &END COORD &KIND H BASIS_SET aug-cc-pVTZ @@ -43,8 +49,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2 - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-gapw-2/H2-pbe-restart-run.inp b/tests/QS/regtest-gapw-2/H2-pbe-restart-run.inp index cedaa1d47d..5ceabe5d23 100644 --- a/tests/QS/regtest-gapw-2/H2-pbe-restart-run.inp +++ b/tests/QS/regtest-gapw-2/H2-pbe-restart-run.inp @@ -1,30 +1,36 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - LSD - CHARGE +1 BASIS_SET_FILE_NAME EMSL_BASIS_SETS + CHARGE +1 + LSD POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 250 REL_CUTOFF 50 &END MGRID - &QS - METHOD GAPW - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + METHOD GAPW + &END QS &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC MAX_SCF 10 + SCF_GUESS ATOMIC &PRINT &RESTART - FILENAME =H2-pbe.restart - &END - &END + FILENAME =H2-pbe.restart + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE @@ -37,8 +43,8 @@ PERIODIC NONE &END CELL &COORD - H 0.0 0.0 0.0 - H 0.0 0.0 1.0 + H 0.0 0.0 0.0 + H 0.0 0.0 1.0 &END COORD &KIND H BASIS_SET aug-cc-pVTZ @@ -46,8 +52,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2 - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-gapw-2/Li-ROKS.inp b/tests/QS/regtest-gapw-2/Li-ROKS.inp index 894b1c8cad..30c58a96dc 100644 --- a/tests/QS/regtest-gapw-2/Li-ROKS.inp +++ b/tests/QS/regtest-gapw-2/Li-ROKS.inp @@ -1,41 +1,42 @@ &GLOBAL - PROJECT Li-ROKS PRINT_LEVEL LOW + PROJECT Li-ROKS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - ROKS - MULTIPLICITY 2 BASIS_SET_FILE_NAME EMSL_BASIS_SETS + MULTIPLICITY 2 POTENTIAL_FILE_NAME POTENTIAL + ROKS &MGRID CUTOFF 200 &END MGRID - &PRINT - &AO_MATRICES -# CORE_HAMILTONIAN -# DENSITY -# KOHN_SHAM_MATRIX -# ORTHO -# OVERLAP - &END AO_MATRICES - &MO -# EIGENVALUES -# EIGENVECTORS -# OCCUPATION_NUMBERS - &END MO - &END &POISSON PERIODIC NONE POISSON_SOLVER MT &END POISSON + &PRINT + &AO_MATRICES + # CORE_HAMILTONIAN + # DENSITY + # KOHN_SHAM_MATRIX + # ORTHO + # OVERLAP + &END AO_MATRICES + &MO + # EIGENVALUES + # EIGENVECTORS + # OCCUPATION_NUMBERS + &END MO + &END PRINT &QS ALPHA0_H 10.0 - EPS_DEFAULT 1.0E-8 EPSFIT 1.0E-4 EPSISO 1.0E-12 EPSRHO0 1.0E-6 + EPS_DEFAULT 1.0E-8 EXTRAPOLATION USE_PREV_P LMAXN0 2 LMAXN1 6 @@ -44,9 +45,8 @@ &END QS &SCF CHOLESKY OFF - - ROKS_SCHEME high-spin ROKS_PARAMETERS 1/3 2/3 1/3 1/3 2/3 1/3 + ROKS_SCHEME high-spin SCF_GUESS atomic &END SCF &XC @@ -64,9 +64,9 @@ &END COORD &KIND Li BASIS_SET 6-31Gx + LEBEDEV_GRID 50 POTENTIAL ALL RADIAL_GRID 50 - LEBEDEV_GRID 50 &END KIND &PRINT &KINDS diff --git a/tests/QS/regtest-gapw-2/NO2-ROKS.inp b/tests/QS/regtest-gapw-2/NO2-ROKS.inp index 18b427a37f..ac9f4b565c 100644 --- a/tests/QS/regtest-gapw-2/NO2-ROKS.inp +++ b/tests/QS/regtest-gapw-2/NO2-ROKS.inp @@ -1,59 +1,61 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT NO2-ROKS RUN_TYPE GEO_OPT - PRINT_LEVEL LOW &END GLOBAL + &MOTION - &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 1 - MAX_DR 0.001 - RMS_DR 0.0005 - MAX_FORCE 0.00015 - RMS_FORCE 0.0001 - &END GEO_OPT - &PRINT - &STRUCTURE_DATA - DISTANCE 1 2 - DISTANCE 1 3 - ANGLE 2 1 3 - &END STRUCTURE_DATA - &END + &GEO_OPT + MAX_DR 0.001 + MAX_FORCE 0.00015 + MAX_ITER 1 + OPTIMIZER BFGS + RMS_DR 0.0005 + RMS_FORCE 0.0001 + &END GEO_OPT + &PRINT + &STRUCTURE_DATA + ANGLE 2 1 3 + DISTANCE 1 2 + DISTANCE 1 3 + &END STRUCTURE_DATA + &END PRINT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - ROKS - MULTIP 2 BASIS_SET_FILE_NAME EMSL_BASIS_SETS + MULTIP 2 POTENTIAL_FILE_NAME POTENTIAL + ROKS &MGRID CUTOFF 200 &END MGRID - &PRINT - &AO_MATRICES -# CORE_HAMILTONIAN -# DENSITY -# KOHN_SHAM_MATRIX -# ORTHO -# OVERLAP - &END AO_MATRICES - &MO -# EIGENVALUES -# EIGENVECTORS -# OCCUPATION_NUMBERS - &END MO - &END &POISSON PERIODIC NONE POISSON_SOLVER MT &END POISSON + &PRINT + &AO_MATRICES + # CORE_HAMILTONIAN + # DENSITY + # KOHN_SHAM_MATRIX + # ORTHO + # OVERLAP + &END AO_MATRICES + &MO + # EIGENVALUES + # EIGENVECTORS + # OCCUPATION_NUMBERS + &END MO + &END PRINT &QS ALPHA0_H 10.0 - EPS_DEFAULT 1.0E-8 EPSFIT 1.0E-4 EPSISO 1.0E-12 EPSRHO0 1.0E-6 + EPS_DEFAULT 1.0E-8 EXTRAPOLATION USE_PREV_P LMAXN0 2 LMAXN1 6 @@ -61,9 +63,8 @@ QUADRATURE GC_LOG &END QS &SCF - - ROKS_SCHEME high-spin ROKS_PARAMETERS 1/3 2/3 1/3 1/3 2/3 1/3 + ROKS_SCHEME high-spin SCF_GUESS atomic &END SCF &XC @@ -76,6 +77,11 @@ ABC 4.0 4.0 4.0 PERIODIC NONE &END CELL + &COORD + N 0.000000 0.000000 0.000000 + O 0.000000 0.000000 1.194550 + O 0.861442 0.000000 -0.827567 + &END COORD &KIND N BASIS_SET 6-31Gx POTENTIAL ALL @@ -84,21 +90,16 @@ BASIS_SET 6-31Gx POTENTIAL ALL &END KIND - &COORD - N 0.000000 0.000000 0.000000 - O 0.000000 0.000000 1.194550 - O 0.861442 0.000000 -0.827567 - &END COORD &PRINT - &STRUCTURE_DATA - DISTANCE 1 2 - DISTANCE 1 3 - ANGLE 2 1 3 - &END STRUCTURE_DATA &KINDS BASIS_SET POTENTIAL &END KINDS + &STRUCTURE_DATA + ANGLE 2 1 3 + DISTANCE 1 2 + DISTANCE 1 3 + &END STRUCTURE_DATA &END PRINT &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gapw-3/CO.inp b/tests/QS/regtest-gapw-3/CO.inp index bdf54cecae..4654f44a7a 100644 --- a/tests/QS/regtest-gapw-3/CO.inp +++ b/tests/QS/regtest-gapw-3/CO.inp @@ -1,91 +1,85 @@ &GLOBAL - PROJECT co_gapw_lsd - IOLEVEL MEDIUM - RUN_TYPE ENERGY -&END + IOLEVEL MEDIUM + PROJECT co_gapw_lsd + RUN_TYPE ENERGY +&END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT - LSD BASIS_SET_FILE_NAME ALL_BASIS_SETS + LSD POTENTIAL_FILE_NAME POTENTIAL - &XC - &XC_FUNCTIONAL - &BECKE88 - &END - &LYP - &END - &END - &END - &QS - METHOD GAPW - EPS_GVG 1.0E-8 - EPS_PGF_ORB 1.0E-8 - QUADRATURE GC_LOG - EPSFIT 1.E-4 - EPSISO 1.0E-12 - EPSRHO0 1.E-8 - LMAXN0 2 - LMAXN1 6 - ALPHA0_H 10 - &END &MGRID - CUTOFF 150 - NGRIDS 4 - &END + CUTOFF 150 + NGRIDS 4 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &MT + ALPHA 7.0 + REL_CUTOFF 1.2 + &END MT + &END POISSON + &QS + ALPHA0_H 10 + EPSFIT 1.E-4 + EPSISO 1.0E-12 + EPSRHO0 1.E-8 + EPS_GVG 1.0E-8 + EPS_PGF_ORB 1.0E-8 + LMAXN0 2 + LMAXN1 6 + METHOD GAPW + QUADRATURE GC_LOG + &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 5.E-6 + ADDED_MOS 1 1 EPS_DIIS 0.4 + EPS_SCF 5.E-6 MAX_SCF 100 - - ADDED_MOS 1 1 + SCF_GUESS ATOMIC &OT OFF PRECONDITIONER FULL_ALL &END OT &PRINT - &TOTAL_DENSITIES MEDIUM - &END &RESTART - FILENAME =CO-RESTART - &END - &END + FILENAME =CO-RESTART + &END RESTART + &TOTAL_DENSITIES MEDIUM + &END TOTAL_DENSITIES + &END PRINT &END SCF - &POISSON - POISSON_SOLVER MT - &MT - ALPHA 7.0 - REL_CUTOFF 1.2 - &END - PERIODIC NONE - &END POISSON - - &END SECTION DFT + &XC + &XC_FUNCTIONAL + &BECKE88 + &END BECKE88 + &LYP + &END LYP + &END XC_FUNCTIONAL + &END XC + &END DFT &SUBSYS &CELL - ABC 6.0 6.0 6.0 - PERIODIC NONE + ABC 6.0 6.0 6.0 + PERIODIC NONE &END CELL - - &KIND O - BASIS_SET 6-31G* - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 100 - &END - - &KIND C - BASIS_SET 6-31G* - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 100 - &END - &COORD C 0.000000 0.000000 -0.004108 O 0.000000 0.000000 1.132332 - &END + &END COORD + &KIND O + BASIS_SET 6-31G* + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 100 + &END KIND + &KIND C + BASIS_SET 6-31G* + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 100 + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gapw-3/CO_xastpval.inp b/tests/QS/regtest-gapw-3/CO_xastpval.inp index ac9024aebd..8e63344b72 100644 --- a/tests/QS/regtest-gapw-3/CO_xastpval.inp +++ b/tests/QS/regtest-gapw-3/CO_xastpval.inp @@ -1,117 +1,110 @@ #CPQA DEPENDS CO.inp - &GLOBAL - PROJECT xes_core1_homo1 - IOLEVEL MEDIUM - RUN_TYPE ENERGY -&END + IOLEVEL MEDIUM + PROJECT xes_core1_homo1 + RUN_TYPE ENERGY +&END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT - LSD BASIS_SET_FILE_NAME ALL_BASIS_SETS + LSD POTENTIAL_FILE_NAME POTENTIAL - RESTART_FILE_NAME CO-RESTART - &XC - &XC_FUNCTIONAL - &BECKE88 - &END - &LYP - &END - &END - &END - &QS - METHOD GAPW - EPS_GVG 1.0E-8 - EPS_PGF_ORB 1.0E-8 - QUADRATURE GC_LOG - EPSFIT 1.E-4 - EPSISO 1.0E-12 - EPSRHO0 1.E-8 - LMAXN0 2 - LMAXN1 6 - ALPHA0_H 10 - &END + RESTART_FILE_NAME CO-RESTART &MGRID - CUTOFF 150 - NGRIDS 4 - &END + CUTOFF 150 + NGRIDS 4 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &MT + ALPHA 7.0 + REL_CUTOFF 1.2 + &END MT + &END POISSON + &QS + ALPHA0_H 10 + EPSFIT 1.E-4 + EPSISO 1.0E-12 + EPSRHO0 1.E-8 + EPS_GVG 1.0E-8 + EPS_PGF_ORB 1.0E-8 + LMAXN0 2 + LMAXN1 6 + METHOD GAPW + QUADRATURE GC_LOG + &END QS &SCF - SCF_GUESS RESTART - EPS_SCF 5.E-6 + ADDED_MOS 1 1 EPS_DIIS 0.4 + EPS_SCF 5.E-6 MAX_SCF 100 - - ADDED_MOS 1 1 + SCF_GUESS RESTART &OT OFF PRECONDITIONER FULL_ALL &END OT &PRINT - &TOTAL_DENSITIES MEDIUM - &END &RESTART OFF - &END - &END + &END RESTART + &TOTAL_DENSITIES MEDIUM + &END TOTAL_DENSITIES + &END PRINT &END SCF - &POISSON - POISSON_SOLVER MT - &MT - ALPHA 7.0 - REL_CUTOFF 1.2 - &END - PERIODIC NONE - &END POISSON - &XAS - &SCF - EPS_SCF 0.000001 - EPS_DIIS 0.4 - MAX_SCF 3 - &END SCF - METHOD TP_VAL - DIPOLE_FORM VELOCITY - STATE_TYPE 1s - STATE_SEARCH 2 - ATOMS_LIST 1 - ATOMS_LIST 2 - ADDED_MOS 20 + ADDED_MOS 20 + ATOMS_LIST 1 + ATOMS_LIST 2 + DIPOLE_FORM VELOCITY + METHOD TP_VAL + STATE_SEARCH 2 + STATE_TYPE 1s &LOCALIZE - &END + &END LOCALIZE &PRINT &RESTART - &END + &END RESTART &XAS_SPECTRUM OFF - &END + &END XAS_SPECTRUM &XES_SPECTRUM - &END - &END - &END - &END SECTION DFT + &END XES_SPECTRUM + &END PRINT + &SCF + EPS_DIIS 0.4 + EPS_SCF 0.000001 + MAX_SCF 3 + &END SCF + &END XAS + &XC + &XC_FUNCTIONAL + &BECKE88 + &END BECKE88 + &LYP + &END LYP + &END XC_FUNCTIONAL + &END XC + &END DFT &SUBSYS &CELL - ABC 6.0 6.0 6.0 - PERIODIC NONE + ABC 6.0 6.0 6.0 + PERIODIC NONE &END CELL - - &KIND O - BASIS_SET 6-31G* - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 100 - &END - - &KIND C - BASIS_SET 6-31G* - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 100 - &END - &COORD C 0.000000 0.000000 -0.004108 O 0.000000 0.000000 1.132332 - &END + &END COORD + &KIND O + BASIS_SET 6-31G* + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 100 + &END KIND + &KIND C + BASIS_SET 6-31G* + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 100 + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gapw-3/CO_xastpxhh.inp b/tests/QS/regtest-gapw-3/CO_xastpxhh.inp index 5a57becc9f..1772ad85b9 100644 --- a/tests/QS/regtest-gapw-3/CO_xastpxhh.inp +++ b/tests/QS/regtest-gapw-3/CO_xastpxhh.inp @@ -1,123 +1,116 @@ #CPQA DEPENDS CO.inp - &GLOBAL - PROJECT co_tpxhh - IOLEVEL MEDIUM - RUN_TYPE ENERGY -&END + IOLEVEL MEDIUM + PROJECT co_tpxhh + RUN_TYPE ENERGY +&END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT - LSD BASIS_SET_FILE_NAME ALL_BASIS_SETS + LSD POTENTIAL_FILE_NAME POTENTIAL - RESTART_FILE_NAME CO-RESTART - &XC - &XC_FUNCTIONAL - &BECKE88 - &END - &LYP - &END - &END - &END - &QS - METHOD GAPW - EPS_GVG 1.0E-8 - EPS_PGF_ORB 1.0E-8 - QUADRATURE GC_LOG - EPSFIT 1.E-4 - EPSISO 1.0E-12 - EPSRHO0 1.E-8 - LMAXN0 2 - LMAXN1 6 - ALPHA0_H 10 - &END + RESTART_FILE_NAME CO-RESTART &MGRID - CUTOFF 150 - NGRIDS 4 - &END + CUTOFF 150 + NGRIDS 4 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &MT + ALPHA 7.0 + REL_CUTOFF 1.2 + &END MT + &END POISSON + &QS + ALPHA0_H 10 + EPSFIT 1.E-4 + EPSISO 1.0E-12 + EPSRHO0 1.E-8 + EPS_GVG 1.0E-8 + EPS_PGF_ORB 1.0E-8 + LMAXN0 2 + LMAXN1 6 + METHOD GAPW + QUADRATURE GC_LOG + &END QS &SCF - SCF_GUESS RESTART - EPS_SCF 5.E-6 + ADDED_MOS 2 2 EPS_DIIS 0.4 + EPS_SCF 5.E-6 MAX_SCF 100 - - ADDED_MOS 2 2 + SCF_GUESS RESTART &OT OFF PRECONDITIONER FULL_ALL &END OT &PRINT - &TOTAL_DENSITIES MEDIUM - &END &RESTART - FILENAME =RESTART - &END - &END + FILENAME =RESTART + &END RESTART + &TOTAL_DENSITIES MEDIUM + &END TOTAL_DENSITIES + &END PRINT &END SCF - &POISSON - POISSON_SOLVER MT - &MT - ALPHA 7.0 - REL_CUTOFF 1.2 - &END - PERIODIC NONE - &END POISSON - &XAS - &SCF - EPS_SCF 0.000001 - EPS_DIIS 0.4 - MAX_SCF 100 - &END SCF - METHOD TP_XHH - DIPOLE_FORM VELOCITY - STATE_TYPE 1s - STATE_SEARCH 2 - ATOMS_LIST 1 - ATOMS_LIST 2 - ADDED_MOS 20 + ADDED_MOS 20 + ATOMS_LIST 1 + ATOMS_LIST 2 + DIPOLE_FORM VELOCITY + METHOD TP_XHH + STATE_SEARCH 2 + STATE_TYPE 1s &LOCALIZE - &END + &END LOCALIZE &PRINT - &PROGRAM_RUN_INFO - &END - &RESTART - &EACH - XAS_SCF 1 - &END - &END - &XES_SPECTRUM - &END - &XAS_SPECTRUM - &END - &END - &END - &END SECTION DFT + &PROGRAM_RUN_INFO + &END PROGRAM_RUN_INFO + &RESTART + &EACH + XAS_SCF 1 + &END EACH + &END RESTART + &XAS_SPECTRUM + &END XAS_SPECTRUM + &XES_SPECTRUM + &END XES_SPECTRUM + &END PRINT + &SCF + EPS_DIIS 0.4 + EPS_SCF 0.000001 + MAX_SCF 100 + &END SCF + &END XAS + &XC + &XC_FUNCTIONAL + &BECKE88 + &END BECKE88 + &LYP + &END LYP + &END XC_FUNCTIONAL + &END XC + &END DFT &SUBSYS &CELL - ABC 6.0 6.0 6.0 - PERIODIC NONE + ABC 6.0 6.0 6.0 + PERIODIC NONE &END CELL - - &KIND O - BASIS_SET 6-31G* - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 100 - &END - - &KIND C - BASIS_SET 6-31G* - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 100 - &END - &COORD C 0.000000 0.000000 -0.004108 O 0.000000 0.000000 1.132332 - &END + &END COORD + &KIND O + BASIS_SET 6-31G* + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 100 + &END KIND + &KIND C + BASIS_SET 6-31G* + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 100 + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gapw-3/CO_xastpxhh_loclist.inp b/tests/QS/regtest-gapw-3/CO_xastpxhh_loclist.inp index ad4a9d43c5..740e73b726 100644 --- a/tests/QS/regtest-gapw-3/CO_xastpxhh_loclist.inp +++ b/tests/QS/regtest-gapw-3/CO_xastpxhh_loclist.inp @@ -1,45 +1,43 @@ #CPQA DEPENDS CO_xastpxhh.inp - &GLOBAL - PROJECT co_tpxhh_b - IOLEVEL MEDIUM - RUN_TYPE ENERGY -&END + IOLEVEL MEDIUM + PROJECT co_tpxhh_b + RUN_TYPE ENERGY +&END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT - LSD BASIS_SET_FILE_NAME ALL_BASIS_SETS + LSD POTENTIAL_FILE_NAME POTENTIAL - RESTART_FILE_NAME CO-RESTART - &XC - &XC_FUNCTIONAL - &BECKE88 - &END - &LYP - &END - &END - &END - &QS - METHOD GAPW - EPS_GVG 1.0E-8 - EPS_PGF_ORB 1.0E-8 - QUADRATURE GC_LOG - EPSFIT 1.E-4 - EPSISO 1.0E-12 - EPSRHO0 1.E-8 - LMAXN0 2 - LMAXN1 6 - ALPHA0_H 10 - &END + RESTART_FILE_NAME CO-RESTART &MGRID - CUTOFF 50 - NGRIDS 1 - &END + CUTOFF 50 + NGRIDS 1 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &MT + ALPHA 7.0 + REL_CUTOFF 1.2 + &END MT + &END POISSON + &QS + ALPHA0_H 10 + EPSFIT 1.E-4 + EPSISO 1.0E-12 + EPSRHO0 1.E-8 + EPS_GVG 1.0E-8 + EPS_PGF_ORB 1.0E-8 + LMAXN0 2 + LMAXN1 6 + METHOD GAPW + QUADRATURE GC_LOG + &END QS &SCF - ADDED_MOS 2 2 + ADDED_MOS 2 2 EPS_DIIS 0.4 EPS_SCF 5.E-7 IGNORE_CONVERGENCE_FAILURE @@ -49,80 +47,75 @@ PRECONDITIONER FULL_ALL &END OT &PRINT - &TOTAL_DENSITIES MEDIUM - &END &RESTART - FILENAME =RESTART - &END - &END + FILENAME =RESTART + &END RESTART + &TOTAL_DENSITIES MEDIUM + &END TOTAL_DENSITIES + &END PRINT &END SCF - &POISSON - POISSON_SOLVER MT - &MT - ALPHA 7.0 - REL_CUTOFF 1.2 - &END - PERIODIC NONE - &END POISSON - &XAS - &SCF - EPS_SCF 0.000001 - EPS_DIIS 0.4 - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 3 - &END SCF - METHOD TP_XHH - DIPOLE_FORM VELOCITY - STATE_TYPE 1s - STATE_SEARCH 2 - ATOMS_LIST 1 - ATOMS_LIST 2 - ADDED_MOS 20 - &LOCALIZE - LIST 1 2 - &END + ADDED_MOS 20 + ATOMS_LIST 1 + ATOMS_LIST 2 + DIPOLE_FORM VELOCITY + METHOD TP_XHH RESTART + STATE_SEARCH 2 + STATE_TYPE 1s WFN_RESTART_FILE_NAME ./co_tpxhh + &LOCALIZE + LIST 1 2 + &END LOCALIZE &PRINT - &PROGRAM_RUN_INFO - &END - &RESTART - &EACH - XAS_SCF 1 - &END - &END - &XES_SPECTRUM - &END - &XAS_SPECTRUM - &END - &END - - &END - &END SECTION DFT + &PROGRAM_RUN_INFO + &END PROGRAM_RUN_INFO + &RESTART + &EACH + XAS_SCF 1 + &END EACH + &END RESTART + &XAS_SPECTRUM + &END XAS_SPECTRUM + &XES_SPECTRUM + &END XES_SPECTRUM + &END PRINT + &SCF + EPS_DIIS 0.4 + EPS_SCF 0.000001 + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 3 + &END SCF + &END XAS + &XC + &XC_FUNCTIONAL + &BECKE88 + &END BECKE88 + &LYP + &END LYP + &END XC_FUNCTIONAL + &END XC + &END DFT &SUBSYS &CELL - ABC 6.0 6.0 6.0 - PERIODIC NONE + ABC 6.0 6.0 6.0 + PERIODIC NONE &END CELL - - &KIND O - BASIS_SET 6-31G* - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 100 - &END - - &KIND C - BASIS_SET 6-31G* - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 100 - &END - &COORD C 0.000000 0.000000 -0.004108 O 0.000000 0.000000 1.132332 - &END + &END COORD + &KIND O + BASIS_SET 6-31G* + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 100 + &END KIND + &KIND C + BASIS_SET 6-31G* + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 100 + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gapw-3/CO_xes_core0.5.inp b/tests/QS/regtest-gapw-3/CO_xes_core0.5.inp index a372ddc7da..ddac4f616a 100644 --- a/tests/QS/regtest-gapw-3/CO_xes_core0.5.inp +++ b/tests/QS/regtest-gapw-3/CO_xes_core0.5.inp @@ -1,118 +1,111 @@ #CPQA DEPENDS CO.inp - &GLOBAL - PROJECT xes_core0.5 - IOLEVEL MEDIUM - RUN_TYPE ENERGY -&END + IOLEVEL MEDIUM + PROJECT xes_core0.5 + RUN_TYPE ENERGY +&END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT - LSD BASIS_SET_FILE_NAME ALL_BASIS_SETS + LSD POTENTIAL_FILE_NAME POTENTIAL - RESTART_FILE_NAME CO-RESTART - &XC - &XC_FUNCTIONAL - &BECKE88 - &END - &LYP - &END - &END - &END - &QS - METHOD GAPW - EPS_GVG 1.0E-8 - EPS_PGF_ORB 1.0E-8 - QUADRATURE GC_LOG - EPSFIT 1.E-4 - EPSISO 1.0E-12 - EPSRHO0 1.E-8 - LMAXN0 2 - LMAXN1 6 - ALPHA0_H 10 - &END + RESTART_FILE_NAME CO-RESTART &MGRID - CUTOFF 150 - NGRIDS 4 - &END + CUTOFF 150 + NGRIDS 4 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &MT + ALPHA 7.0 + REL_CUTOFF 1.2 + &END MT + &END POISSON + &QS + ALPHA0_H 10 + EPSFIT 1.E-4 + EPSISO 1.0E-12 + EPSRHO0 1.E-8 + EPS_GVG 1.0E-8 + EPS_PGF_ORB 1.0E-8 + LMAXN0 2 + LMAXN1 6 + METHOD GAPW + QUADRATURE GC_LOG + &END QS &SCF - SCF_GUESS RESTART - EPS_SCF 5.E-6 + ADDED_MOS 1 1 EPS_DIIS 0.4 + EPS_SCF 5.E-6 MAX_SCF 100 - - ADDED_MOS 1 1 + SCF_GUESS RESTART &OT OFF PRECONDITIONER FULL_ALL &END OT &PRINT - &TOTAL_DENSITIES MEDIUM - &END &RESTART OFF - &END - &END + &END RESTART + &TOTAL_DENSITIES MEDIUM + &END TOTAL_DENSITIES + &END PRINT &END SCF - &POISSON - POISSON_SOLVER MT - &MT - ALPHA 7.0 - REL_CUTOFF 1.2 - &END - PERIODIC NONE - &END POISSON - &XAS - &SCF - EPS_SCF 0.000001 - EPS_DIIS 0.4 - MAX_SCF 100 - &END SCF - METHOD TP_VAL - DIPOLE_FORM VELOCITY - STATE_TYPE 1s - STATE_SEARCH 2 - ATOMS_LIST 1 - ATOMS_LIST 2 - ADDED_MOS 20 + ADDED_MOS 20 + ATOMS_LIST 1 + ATOMS_LIST 2 + DIPOLE_FORM VELOCITY + METHOD TP_VAL + STATE_SEARCH 2 + STATE_TYPE 1s XES_CORE 0.5 &LOCALIZE - &END + &END LOCALIZE &PRINT &RESTART - &END + &END RESTART &XAS_SPECTRUM OFF - &END + &END XAS_SPECTRUM &XES_SPECTRUM - &END - &END - &END - &END SECTION DFT + &END XES_SPECTRUM + &END PRINT + &SCF + EPS_DIIS 0.4 + EPS_SCF 0.000001 + MAX_SCF 100 + &END SCF + &END XAS + &XC + &XC_FUNCTIONAL + &BECKE88 + &END BECKE88 + &LYP + &END LYP + &END XC_FUNCTIONAL + &END XC + &END DFT &SUBSYS &CELL - ABC 6.0 6.0 6.0 - PERIODIC NONE + ABC 6.0 6.0 6.0 + PERIODIC NONE &END CELL - - &KIND O - BASIS_SET 6-31G* - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 100 - &END - - &KIND C - BASIS_SET 6-31G* - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 100 - &END - &COORD C 0.000000 0.000000 -0.004108 O 0.000000 0.000000 1.132332 - &END + &END COORD + &KIND O + BASIS_SET 6-31G* + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 100 + &END KIND + &KIND C + BASIS_SET 6-31G* + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 100 + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gapw-3/CO_xes_core1homo0.inp b/tests/QS/regtest-gapw-3/CO_xes_core1homo0.inp index cdf21215ef..0be281e056 100644 --- a/tests/QS/regtest-gapw-3/CO_xes_core1homo0.inp +++ b/tests/QS/regtest-gapw-3/CO_xes_core1homo0.inp @@ -1,118 +1,111 @@ #CPQA DEPENDS CO.inp - &GLOBAL - PROJECT xes_core1_homo0 - IOLEVEL MEDIUM - RUN_TYPE ENERGY -&END + IOLEVEL MEDIUM + PROJECT xes_core1_homo0 + RUN_TYPE ENERGY +&END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT - LSD BASIS_SET_FILE_NAME ALL_BASIS_SETS + LSD POTENTIAL_FILE_NAME POTENTIAL - RESTART_FILE_NAME CO-RESTART - &XC - &XC_FUNCTIONAL - &BECKE88 - &END - &LYP - &END - &END - &END - &QS - METHOD GAPW - EPS_GVG 1.0E-8 - EPS_PGF_ORB 1.0E-8 - QUADRATURE GC_LOG - EPSFIT 1.E-4 - EPSISO 1.0E-12 - EPSRHO0 1.E-8 - LMAXN0 2 - LMAXN1 6 - ALPHA0_H 10 - &END + RESTART_FILE_NAME CO-RESTART &MGRID - CUTOFF 150 - NGRIDS 4 - &END + CUTOFF 150 + NGRIDS 4 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &MT + ALPHA 7.0 + REL_CUTOFF 1.2 + &END MT + &END POISSON + &QS + ALPHA0_H 10 + EPSFIT 1.E-4 + EPSISO 1.0E-12 + EPSRHO0 1.E-8 + EPS_GVG 1.0E-8 + EPS_PGF_ORB 1.0E-8 + LMAXN0 2 + LMAXN1 6 + METHOD GAPW + QUADRATURE GC_LOG + &END QS &SCF - SCF_GUESS RESTART - EPS_SCF 5.E-6 + ADDED_MOS 1 1 EPS_DIIS 0.4 + EPS_SCF 5.E-6 MAX_SCF 100 - - ADDED_MOS 1 1 + SCF_GUESS RESTART &OT OFF PRECONDITIONER FULL_ALL &END OT &PRINT - &TOTAL_DENSITIES MEDIUM - &END &RESTART OFF - &END - &END + &END RESTART + &TOTAL_DENSITIES MEDIUM + &END TOTAL_DENSITIES + &END PRINT &END SCF - &POISSON - POISSON_SOLVER MT - &MT - ALPHA 7.0 - REL_CUTOFF 1.2 - &END - PERIODIC NONE - &END POISSON - &XAS - &SCF - EPS_SCF 5.E-6 - EPS_DIIS 0.4 - MAX_SCF 100 - &END SCF - METHOD TP_VAL - DIPOLE_FORM VELOCITY - STATE_TYPE 1s - STATE_SEARCH 2 - ATOMS_LIST 1 - ATOMS_LIST 2 - ADDED_MOS 20 + ADDED_MOS 20 + ATOMS_LIST 1 + ATOMS_LIST 2 + DIPOLE_FORM VELOCITY + METHOD TP_VAL + STATE_SEARCH 2 + STATE_TYPE 1s XES_EMPTY_HOMO &LOCALIZE - &END + &END LOCALIZE &PRINT &RESTART - &END + &END RESTART &XAS_SPECTRUM OFF - &END + &END XAS_SPECTRUM &XES_SPECTRUM - &END - &END - &END - &END SECTION DFT + &END XES_SPECTRUM + &END PRINT + &SCF + EPS_DIIS 0.4 + EPS_SCF 5.E-6 + MAX_SCF 100 + &END SCF + &END XAS + &XC + &XC_FUNCTIONAL + &BECKE88 + &END BECKE88 + &LYP + &END LYP + &END XC_FUNCTIONAL + &END XC + &END DFT &SUBSYS &CELL - ABC 6.0 6.0 6.0 - PERIODIC NONE + ABC 6.0 6.0 6.0 + PERIODIC NONE &END CELL - - &KIND O - BASIS_SET 6-31G* - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 100 - &END - - &KIND C - BASIS_SET 6-31G* - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 100 - &END - &COORD C 0.000000 0.000000 -0.004108 O 0.000000 0.000000 1.132332 - &END + &END COORD + &KIND O + BASIS_SET 6-31G* + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 100 + &END KIND + &KIND C + BASIS_SET 6-31G* + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 100 + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gapw-4/CO.inp b/tests/QS/regtest-gapw-4/CO.inp index b24a70f3ad..83d0071e49 100644 --- a/tests/QS/regtest-gapw-4/CO.inp +++ b/tests/QS/regtest-gapw-4/CO.inp @@ -1,83 +1,79 @@ &GLOBAL - PROJECT co_lsd - IOLEVEL MEDIUM - RUN_TYPE ENERGY -&END + IOLEVEL MEDIUM + PROJECT co_lsd + RUN_TYPE ENERGY +&END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT - LSD BASIS_SET_FILE_NAME ALL_BASIS_SETS + LSD POTENTIAL_FILE_NAME POTENTIAL - &XC - &XC_FUNCTIONAL PADE - &END - &END - &QS - METHOD GAPW - EPS_GVG 1.0E-8 - EPS_PGF_ORB 1.0E-8 - QUADRATURE GC_LOG - EPSFIT 1.E-4 - EPSISO 1.0E-12 - EPSRHO0 1.E-8 - LMAXN0 2 - LMAXN1 6 - ALPHA0_H 10 - &END &MGRID - CUTOFF 80 - NGRIDS 4 - &END + CUTOFF 80 + NGRIDS 4 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &MT + ALPHA 7.0 + REL_CUTOFF 1.5 + &END MT + &END POISSON + &QS + ALPHA0_H 10 + EPSFIT 1.E-4 + EPSISO 1.0E-12 + EPSRHO0 1.E-8 + EPS_GVG 1.0E-8 + EPS_PGF_ORB 1.0E-8 + LMAXN0 2 + LMAXN1 6 + METHOD GAPW + QUADRATURE GC_LOG + &END QS &SCF - ADDED_MOS 1 1 + ADDED_MOS 1 1 EPS_DIIS 0.4 EPS_SCF 5.E-7 IGNORE_CONVERGENCE_FAILURE MAX_SCF 5 SCF_GUESS ATOMIC &PRINT - &TOTAL_DENSITIES MEDIUM - &END &RESTART - FILENAME =CO-RESTART - &END - &END + FILENAME =CO-RESTART + &END RESTART + &TOTAL_DENSITIES MEDIUM + &END TOTAL_DENSITIES + &END PRINT &END SCF - &POISSON - POISSON_SOLVER MT - &MT - ALPHA 7.0 - REL_CUTOFF 1.5 - &END - PERIODIC NONE - &END POISSON + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS &CELL - ABC 6.0 6.0 6.0 - PERIODIC NONE + ABC 6.0 6.0 6.0 + PERIODIC NONE &END CELL - - &KIND O - BASIS_SET 6-31G* - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 100 - &END - - &KIND C - BASIS_SET 6-31G* - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 100 - &END - &COORD C 0.000000 0.000000 -0.004108 O 0.000000 0.000000 1.132332 - &END + &END COORD + &KIND O + BASIS_SET 6-31G* + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 100 + &END KIND + &KIND C + BASIS_SET 6-31G* + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 100 + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gapw-4/CO_xastpxfh.inp b/tests/QS/regtest-gapw-4/CO_xastpxfh.inp index 649689726a..de2d50de4f 100644 --- a/tests/QS/regtest-gapw-4/CO_xastpxfh.inp +++ b/tests/QS/regtest-gapw-4/CO_xastpxfh.inp @@ -1,41 +1,43 @@ #CPQA DEPENDS CO.inp - &GLOBAL - PROJECT co_tpxfh - IOLEVEL MEDIUM - RUN_TYPE ENERGY -&END + IOLEVEL MEDIUM + PROJECT co_tpxfh + RUN_TYPE ENERGY +&END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT - LSD BASIS_SET_FILE_NAME ALL_BASIS_SETS + LSD POTENTIAL_FILE_NAME POTENTIAL - RESTART_FILE_NAME CO-RESTART - &XC - &XC_FUNCTIONAL PADE - &END - &END - &QS - METHOD GAPW - EPS_GVG 1.0E-8 - EPS_PGF_ORB 1.0E-8 - QUADRATURE GC_LOG - EPSFIT 1.E-4 - EPSISO 1.0E-12 - EPSRHO0 1.E-8 - LMAXN0 2 - LMAXN1 6 - ALPHA0_H 10 - &END + RESTART_FILE_NAME CO-RESTART &MGRID - CUTOFF 80 - NGRIDS 1 - &END + CUTOFF 80 + NGRIDS 1 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &MT + ALPHA 7.0 + REL_CUTOFF 1.5 + &END MT + &END POISSON + &QS + ALPHA0_H 10 + EPSFIT 1.E-4 + EPSISO 1.0E-12 + EPSRHO0 1.E-8 + EPS_GVG 1.0E-8 + EPS_PGF_ORB 1.0E-8 + LMAXN0 2 + LMAXN1 6 + METHOD GAPW + QUADRATURE GC_LOG + &END QS &SCF - ADDED_MOS 2 2 + ADDED_MOS 2 2 EPS_DIIS 0.4 EPS_SCF 5.E-7 IGNORE_CONVERGENCE_FAILURE @@ -45,81 +47,72 @@ PRECONDITIONER FULL_ALL &END OT &PRINT + &RESTART + FILENAME =RESTART + &END RESTART &TOTAL_DENSITIES MEDIUM - &END - &RESTART - FILENAME =RESTART - &END - &END + &END TOTAL_DENSITIES + &END PRINT &END SCF - &POISSON - POISSON_SOLVER MT - &MT - ALPHA 7.0 - REL_CUTOFF 1.5 - &END - PERIODIC NONE - &END POISSON - &XAS - &SCF - EPS_SCF 0.05 - EPS_DIIS 0.4 - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 20 - &END SCF - METHOD TP_XFH - DIPOLE_FORM VELOCITY - STATE_TYPE 1s - STATE_SEARCH 2 - ATOMS_LIST 1..2 - ADDED_MOS 20 + ADDED_MOS 20 + ATOMS_LIST 1..2 + DIPOLE_FORM VELOCITY + METHOD TP_XFH + STATE_SEARCH 2 + STATE_TYPE 1s &LOCALIZE - &END + &END LOCALIZE &PRINT - &RESTART - &EACH - XAS_SCF 4 - &END - ADD_LAST NUMERIC - &END &FULL_RESTART - &EACH - XAS_SCF 4 - &END - ADD_LAST NUMERIC - &END - &XES_SPECTRUM - &END - &XAS_SPECTRUM - &END - - &END - &END - &END SECTION DFT + ADD_LAST NUMERIC + &EACH + XAS_SCF 4 + &END EACH + &END FULL_RESTART + &RESTART + ADD_LAST NUMERIC + &EACH + XAS_SCF 4 + &END EACH + &END RESTART + &XAS_SPECTRUM + &END XAS_SPECTRUM + &XES_SPECTRUM + &END XES_SPECTRUM + &END PRINT + &SCF + EPS_DIIS 0.4 + EPS_SCF 0.05 + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 20 + &END SCF + &END XAS + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT &SUBSYS &CELL - ABC 6.0 6.0 6.0 - PERIODIC NONE + ABC 6.0 6.0 6.0 + PERIODIC NONE &END CELL - - &KIND O - BASIS_SET 6-31G* - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 100 - &END - - &KIND C - BASIS_SET 6-31G* - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 100 - &END - &COORD C 0.000000 0.000000 -0.004108 O 0.000000 0.000000 1.132332 - &END + &END COORD + &KIND O + BASIS_SET 6-31G* + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 100 + &END KIND + &KIND C + BASIS_SET 6-31G* + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 100 + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gapw-4/CO_xastpxfh_150Ry.inp b/tests/QS/regtest-gapw-4/CO_xastpxfh_150Ry.inp index 49666191d2..e84bcc8167 100644 --- a/tests/QS/regtest-gapw-4/CO_xastpxfh_150Ry.inp +++ b/tests/QS/regtest-gapw-4/CO_xastpxfh_150Ry.inp @@ -1,41 +1,43 @@ #CPQA DEPENDS CO_xastpxfh_locall.inp - &GLOBAL - PROJECT co_tpxfh - IOLEVEL MEDIUM - RUN_TYPE ENERGY -&END + IOLEVEL MEDIUM + PROJECT co_tpxfh + RUN_TYPE ENERGY +&END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT - LSD BASIS_SET_FILE_NAME ALL_BASIS_SETS + LSD POTENTIAL_FILE_NAME POTENTIAL - RESTART_FILE_NAME CO-RESTART - &XC - &XC_FUNCTIONAL PADE - &END - &END - &QS - METHOD GAPW - EPS_GVG 1.0E-8 - EPS_PGF_ORB 1.0E-8 - QUADRATURE GC_LOG - EPSFIT 1.E-4 - EPSISO 1.0E-12 - EPSRHO0 1.E-8 - LMAXN0 2 - LMAXN1 6 - ALPHA0_H 10 - &END + RESTART_FILE_NAME CO-RESTART &MGRID - CUTOFF 200 - NGRIDS 1 - &END + CUTOFF 200 + NGRIDS 1 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &MT + ALPHA 7.0 + REL_CUTOFF 1.2 + &END MT + &END POISSON + &QS + ALPHA0_H 10 + EPSFIT 1.E-4 + EPSISO 1.0E-12 + EPSRHO0 1.E-8 + EPS_GVG 1.0E-8 + EPS_PGF_ORB 1.0E-8 + LMAXN0 2 + LMAXN1 6 + METHOD GAPW + QUADRATURE GC_LOG + &END QS &SCF - ADDED_MOS 2 2 + ADDED_MOS 2 2 EPS_DIIS 0.4 EPS_SCF 5.E-7 IGNORE_CONVERGENCE_FAILURE @@ -45,81 +47,72 @@ PRECONDITIONER FULL_ALL &END OT &PRINT - &TOTAL_DENSITIES MEDIUM - &END &RESTART - FILENAME =RESTART - &END - &END + FILENAME =RESTART + &END RESTART + &TOTAL_DENSITIES MEDIUM + &END TOTAL_DENSITIES + &END PRINT &END SCF - &POISSON - POISSON_SOLVER MT - &MT - ALPHA 7.0 - REL_CUTOFF 1.2 - &END - PERIODIC NONE - &END POISSON - &XAS - &SCF - EPS_SCF 0.05 - EPS_DIIS 0.4 - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 20 - &END SCF - METHOD TP_XFH - DIPOLE_FORM VELOCITY - STATE_TYPE 1s - STATE_SEARCH 2 - ATOMS_LIST 1..2 - ADDED_MOS 20 - &LOCALIZE - &END + ADDED_MOS 20 + ATOMS_LIST 1..2 + DIPOLE_FORM VELOCITY + METHOD TP_XFH RESTART + STATE_SEARCH 2 + STATE_TYPE 1s + &LOCALIZE + &END LOCALIZE &PRINT &CLS_FUNCTION_CUBES - STRIDE 2 CUBES_LIST 8 9 10 - &END - &PROGRAM_RUN_INFO - &END - &RESTART - &EACH - XAS_SCF 1 - &END - &END - &XES_SPECTRUM - &END - &XAS_SPECTRUM - &END - &END - - &END - &END SECTION DFT + STRIDE 2 + &END CLS_FUNCTION_CUBES + &PROGRAM_RUN_INFO + &END PROGRAM_RUN_INFO + &RESTART + &EACH + XAS_SCF 1 + &END EACH + &END RESTART + &XAS_SPECTRUM + &END XAS_SPECTRUM + &XES_SPECTRUM + &END XES_SPECTRUM + &END PRINT + &SCF + EPS_DIIS 0.4 + EPS_SCF 0.05 + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 20 + &END SCF + &END XAS + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT &SUBSYS &CELL - ABC 6.0 6.0 6.0 - PERIODIC NONE + ABC 6.0 6.0 6.0 + PERIODIC NONE &END CELL - - &KIND O - BASIS_SET 6-31G* - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 100 - &END - - &KIND C - BASIS_SET 6-31G* - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 100 - &END - &COORD C 0.000000 0.000000 -0.004108 O 0.000000 0.000000 1.132332 - &END + &END COORD + &KIND O + BASIS_SET 6-31G* + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 100 + &END KIND + &KIND C + BASIS_SET 6-31G* + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 100 + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gapw-4/CO_xastpxfh_locall.inp b/tests/QS/regtest-gapw-4/CO_xastpxfh_locall.inp index 3e6dee978a..f844459fd9 100644 --- a/tests/QS/regtest-gapw-4/CO_xastpxfh_locall.inp +++ b/tests/QS/regtest-gapw-4/CO_xastpxfh_locall.inp @@ -1,118 +1,111 @@ #CPQA DEPENDS CO_xastpxfh.inp - &GLOBAL - PROJECT co_tpxfh - IOLEVEL MEDIUM - RUN_TYPE ENERGY -&END + IOLEVEL MEDIUM + PROJECT co_tpxfh + RUN_TYPE ENERGY +&END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT - LSD BASIS_SET_FILE_NAME ALL_BASIS_SETS + LSD POTENTIAL_FILE_NAME POTENTIAL - RESTART_FILE_NAME CO-RESTART - &XC - &XC_FUNCTIONAL PADE - &END - &END - &QS - METHOD GAPW - EPS_GVG 1.0E-8 - EPS_PGF_ORB 1.0E-8 - QUADRATURE GC_LOG - EPSFIT 1.E-4 - EPSISO 1.0E-12 - EPSRHO0 1.E-8 - LMAXN0 2 - LMAXN1 6 - ALPHA0_H 10 - &END + RESTART_FILE_NAME CO-RESTART &MGRID - CUTOFF 100 - NGRIDS 1 - &END + CUTOFF 100 + NGRIDS 1 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &MT + ALPHA 7.0 + REL_CUTOFF 1.5 + &END MT + &END POISSON + &QS + ALPHA0_H 10 + EPSFIT 1.E-4 + EPSISO 1.0E-12 + EPSRHO0 1.E-8 + EPS_GVG 1.0E-8 + EPS_PGF_ORB 1.0E-8 + LMAXN0 2 + LMAXN1 6 + METHOD GAPW + QUADRATURE GC_LOG + &END QS &SCF - SCF_GUESS RESTART - EPS_SCF 5.E-7 + ADDED_MOS 2 2 EPS_DIIS 0.4 + EPS_SCF 5.E-7 MAX_SCF 50 - - ADDED_MOS 2 2 + SCF_GUESS RESTART &OT OFF PRECONDITIONER FULL_ALL &END OT &PRINT - &TOTAL_DENSITIES MEDIUM - &END &RESTART - FILENAME =RESTART - &END - &END + FILENAME =RESTART + &END RESTART + &TOTAL_DENSITIES MEDIUM + &END TOTAL_DENSITIES + &END PRINT &END SCF - &POISSON - POISSON_SOLVER MT - &MT - ALPHA 7.0 - REL_CUTOFF 1.5 - &END - PERIODIC NONE - &END POISSON - &XAS - &SCF - EPS_SCF 0.05 - EPS_DIIS 0.4 - MAX_SCF 20 - &END SCF - METHOD TP_XFH - DIPOLE_FORM VELOCITY - STATE_TYPE 1s - STATE_SEARCH 2 - ATOMS_LIST 1..2 - ADDED_MOS 20 + ADDED_MOS 20 + ATOMS_LIST 1..2 + DIPOLE_FORM VELOCITY + METHOD TP_XFH + STATE_SEARCH 2 + STATE_TYPE 1s &LOCALIZE LIST 1..7 - &END - &PRINT + &END LOCALIZE + &PRINT &RESTART - &EACH - XAS_SCF 4 - &END - ADD_LAST NUMERIC - &END - &XES_SPECTRUM - &END - &XAS_SPECTRUM - &END - &END - &END - &END SECTION DFT + ADD_LAST NUMERIC + &EACH + XAS_SCF 4 + &END EACH + &END RESTART + &XAS_SPECTRUM + &END XAS_SPECTRUM + &XES_SPECTRUM + &END XES_SPECTRUM + &END PRINT + &SCF + EPS_DIIS 0.4 + EPS_SCF 0.05 + MAX_SCF 20 + &END SCF + &END XAS + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT &SUBSYS &CELL - ABC 6.0 6.0 6.0 - PERIODIC NONE + ABC 6.0 6.0 6.0 + PERIODIC NONE &END CELL - - &KIND O - BASIS_SET 6-31G* - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 100 - &END - - &KIND C - BASIS_SET 6-31G* - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 100 - &END - &COORD C 0.000000 0.000000 -0.004108 O 0.000000 0.000000 1.132332 - &END + &END COORD + &KIND O + BASIS_SET 6-31G* + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 100 + &END KIND + &KIND C + BASIS_SET 6-31G* + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 100 + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gapw-4/CO_xastpxfh_pdos.inp b/tests/QS/regtest-gapw-4/CO_xastpxfh_pdos.inp index e10f567742..732680ca37 100644 --- a/tests/QS/regtest-gapw-4/CO_xastpxfh_pdos.inp +++ b/tests/QS/regtest-gapw-4/CO_xastpxfh_pdos.inp @@ -1,41 +1,43 @@ #CPQA DEPENDS CO.inp - &GLOBAL - PROJECT co_tpxfh_pdos - IOLEVEL MEDIUM - RUN_TYPE ENERGY -&END + IOLEVEL MEDIUM + PROJECT co_tpxfh_pdos + RUN_TYPE ENERGY +&END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT - LSD BASIS_SET_FILE_NAME ALL_BASIS_SETS + LSD POTENTIAL_FILE_NAME POTENTIAL - RESTART_FILE_NAME CO-RESTART - &XC - &XC_FUNCTIONAL PADE - &END - &END - &QS - METHOD GAPW - EPS_GVG 1.0E-8 - EPS_PGF_ORB 1.0E-8 - QUADRATURE GC_LOG - EPSFIT 1.E-4 - EPSISO 1.0E-12 - EPSRHO0 1.E-8 - LMAXN0 2 - LMAXN1 6 - ALPHA0_H 10 - &END + RESTART_FILE_NAME CO-RESTART &MGRID - CUTOFF 80 - NGRIDS 1 - &END + CUTOFF 80 + NGRIDS 1 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &MT + ALPHA 7.0 + REL_CUTOFF 1.5 + &END MT + &END POISSON + &QS + ALPHA0_H 10 + EPSFIT 1.E-4 + EPSISO 1.0E-12 + EPSRHO0 1.E-8 + EPS_GVG 1.0E-8 + EPS_PGF_ORB 1.0E-8 + LMAXN0 2 + LMAXN1 6 + METHOD GAPW + QUADRATURE GC_LOG + &END QS &SCF - ADDED_MOS 2 2 + ADDED_MOS 2 2 EPS_DIIS 0.4 EPS_SCF 5.E-7 IGNORE_CONVERGENCE_FAILURE @@ -45,79 +47,70 @@ PRECONDITIONER FULL_ALL &END OT &PRINT - &TOTAL_DENSITIES MEDIUM - &END &RESTART - FILENAME =RESTART - &END - &END + FILENAME =RESTART + &END RESTART + &TOTAL_DENSITIES MEDIUM + &END TOTAL_DENSITIES + &END PRINT &END SCF - &POISSON - POISSON_SOLVER MT - &MT - ALPHA 7.0 - REL_CUTOFF 1.5 - &END - PERIODIC NONE - &END POISSON - &XAS - &SCF - EPS_SCF 0.05 - EPS_DIIS 0.4 - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 20 - &END SCF - METHOD TP_XFH - DIPOLE_FORM VELOCITY - STATE_TYPE 1s - STATE_SEARCH 2 - ATOMS_LIST 1..2 - ADDED_MOS 20 + ADDED_MOS 20 + ATOMS_LIST 1..2 + DIPOLE_FORM VELOCITY + METHOD TP_XFH + STATE_SEARCH 2 + STATE_TYPE 1s &LOCALIZE - &END + &END LOCALIZE &PRINT &PDOS - NLUMO 20 COMPONENTS - &END + NLUMO 20 + &END PDOS &RESTART - &EACH - XAS_SCF 4 - &END - ADD_LAST NUMERIC - &END - &XES_SPECTRUM - &END - &XAS_SPECTRUM - &END - - &END - &END - &END SECTION DFT + ADD_LAST NUMERIC + &EACH + XAS_SCF 4 + &END EACH + &END RESTART + &XAS_SPECTRUM + &END XAS_SPECTRUM + &XES_SPECTRUM + &END XES_SPECTRUM + &END PRINT + &SCF + EPS_DIIS 0.4 + EPS_SCF 0.05 + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 20 + &END SCF + &END XAS + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT &SUBSYS &CELL - ABC 6.0 6.0 6.0 - PERIODIC NONE + ABC 6.0 6.0 6.0 + PERIODIC NONE &END CELL - - &KIND O - BASIS_SET 6-31G* - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 100 - &END - - &KIND C - BASIS_SET 6-31G* - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 100 - &END - &COORD C 0.000000 0.000000 -0.004108 O 0.000000 0.000000 1.132332 - &END + &END COORD + &KIND O + BASIS_SET 6-31G* + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 100 + &END KIND + &KIND C + BASIS_SET 6-31G* + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 100 + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gapw-4/Fe.inp b/tests/QS/regtest-gapw-4/Fe.inp index 88f340d2fa..405fedc9f2 100644 --- a/tests/QS/regtest-gapw-4/Fe.inp +++ b/tests/QS/regtest-gapw-4/Fe.inp @@ -1,3 +1,10 @@ +&GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT Fe + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD QS &DFT @@ -7,9 +14,9 @@ CUTOFF 200 &END MGRID &QS - METHOD GAPW - EPS_DEFAULT 1.0E-12 - EPS_PGF_ORB 1.0E-15 + EPS_DEFAULT 1.0E-12 + EPS_PGF_ORB 1.0E-15 + METHOD GAPW &END QS &SCF EPS_SCF 3.0E-8 @@ -17,15 +24,15 @@ MAX_SCF 1 SCF_GUESS ATOMIC &OT - MINIMIZER CG - PRECONDITIONER FULL_ALL - LINE_SEARCH 3PNT - ENERGY_GAP 0.5 - &END + ENERGY_GAP 0.5 + LINE_SEARCH 3PNT + MINIMIZER CG + PRECONDITIONER FULL_ALL + &END OT &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PADE @@ -38,7 +45,7 @@ PERIODIC NONE &END CELL &COORD - Fe 4. 4. 4. + Fe 4. 4. 4. &END COORD &KIND Fe BASIS_SET 6-31G* @@ -46,9 +53,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Fe - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - FLUSH_SHOULD_FLUSH -&END GLOBAL diff --git a/tests/QS/regtest-gapw-4/H2O_Hnopaw_pp.inp b/tests/QS/regtest-gapw-4/H2O_Hnopaw_pp.inp index 8497a033ac..78e5970451 100644 --- a/tests/QS/regtest-gapw-4/H2O_Hnopaw_pp.inp +++ b/tests/QS/regtest-gapw-4/H2O_Hnopaw_pp.inp @@ -1,21 +1,22 @@ &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2O_Hnopaw_pp RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL &MGRID - NGRIDS 1 CUTOFF 100 + NGRIDS 1 &END MGRID &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS EPS_DEFAULT 1.0E-5 METHOD GAPW @@ -25,25 +26,25 @@ IGNORE_CONVERGENCE_FAILURE MAX_SCF 2 SCF_GUESS atomic - &PRINT - &RESTART - &EACH - MD 1 - QS_SCF 0 - &END - ADD_LAST NUMERIC - &END - &DETAILED_ENERGY - &EACH - QS_SCF 1 - &END - &END - &END &OT MINIMIZER DIIS N_DIIS 7 PRECONDITIONER FULL_ALL - &END + &END OT + &PRINT + &DETAILED_ENERGY + &EACH + QS_SCF 1 + &END EACH + &END DETAILED_ENERGY + &RESTART + ADD_LAST NUMERIC + &EACH + MD 1 + QS_SCF 0 + &END EACH + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PADE @@ -56,19 +57,19 @@ PERIODIC NONE &END CELL &COORD -O 0.000000 0.000000 0.117226 -H 0.000000 0.757136 -0.468906 -H 0.000000 -0.757136 -0.468906 + O 0.000000 0.000000 0.117226 + H 0.000000 0.757136 -0.468906 + H 0.000000 -0.757136 -0.468906 &END COORD &KIND H BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-BLYP-q1 GPW_TYPE + POTENTIAL GTH-BLYP-q1 &END KIND &KIND O BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-BLYP-q6 -## GPW_TYPE + ## GPW_TYPE &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gapw-4/H2O_Onopaw.inp b/tests/QS/regtest-gapw-4/H2O_Onopaw.inp index 5257b7310d..8a12d96acb 100644 --- a/tests/QS/regtest-gapw-4/H2O_Onopaw.inp +++ b/tests/QS/regtest-gapw-4/H2O_Onopaw.inp @@ -1,42 +1,43 @@ &GLOBAL + PRINT_LEVEL low PROJECT H2O_Onopaw RUN_TYPE ENERGY - PRINT_LEVEL low &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL &MGRID - NGRIDS 5 CUTOFF 280 + NGRIDS 5 &END MGRID &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GAPW &END QS &SCF - &PRINT - &RESTART - &EACH - MD 1 - QS_SCF 0 - &END - ADD_LAST NUMERIC - &END - &END - SCF_GUESS atomic - MAX_SCF 30 EPS_SCF 1.0E-6 + MAX_SCF 30 + SCF_GUESS atomic &OT MINIMIZER DIIS N_DIIS 7 PRECONDITIONER FULL_ALL - &END + &END OT + &PRINT + &RESTART + ADD_LAST NUMERIC + &EACH + MD 1 + QS_SCF 0 + &END EACH + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PADE @@ -49,27 +50,27 @@ PERIODIC NONE &END CELL &COORD -O 0.000000 0.000000 0.117226 -H 0.000000 0.757136 -0.468906 -H 0.000000 -0.757136 -0.468906 + O 0.000000 0.000000 0.117226 + H 0.000000 0.757136 -0.468906 + H 0.000000 -0.757136 -0.468906 &END COORD &KIND H + POTENTIAL ALL &BASIS -# 6-31G* Hydrogen - 2 - 1 0 0 3 1 - 18.7311369600 0.0334946043 + # 6-31G* Hydrogen + 2 + 1 0 0 3 1 + 18.7311369600 0.0334946043 2.8253943650 0.2347269535 0.6401216923 0.8137573262 - 2 0 0 1 1 + 2 0 0 1 1 0.1612777588 1.0000000000 &END BASIS - POTENTIAL ALL &END KIND &KIND O BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-BLYP-q6 GPW_TYPE + POTENTIAL GTH-BLYP-q6 &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gapw-4/H2O_Onopaw_gop.inp b/tests/QS/regtest-gapw-4/H2O_Onopaw_gop.inp index f4a97f7055..1e4a40e15a 100644 --- a/tests/QS/regtest-gapw-4/H2O_Onopaw_gop.inp +++ b/tests/QS/regtest-gapw-4/H2O_Onopaw_gop.inp @@ -1,21 +1,29 @@ &GLOBAL + PRINT_LEVEL low PROJECT H2O_Onopaw_gop RUN_TYPE GEO_OPT - PRINT_LEVEL low &END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + OPTIMIZER BFGS + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL &MGRID - NGRIDS 5 CUTOFF 280 + NGRIDS 5 &END MGRID &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GAPW &END QS @@ -24,20 +32,20 @@ IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS atomic - &PRINT - &RESTART - &EACH - MD 1 - QS_SCF 0 - &END - ADD_LAST NUMERIC - &END - &END &OT MINIMIZER DIIS N_DIIS 7 PRECONDITIONER FULL_ALL - &END + &END OT + &PRINT + &RESTART + ADD_LAST NUMERIC + &EACH + MD 1 + QS_SCF 0 + &END EACH + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PADE @@ -50,33 +58,27 @@ PERIODIC NONE &END CELL &COORD -O 0.000000 0.000000 0.117226 -H 0.000000 0.757136 -0.468906 -H 0.000000 -0.757136 -0.468906 + O 0.000000 0.000000 0.117226 + H 0.000000 0.757136 -0.468906 + H 0.000000 -0.757136 -0.468906 &END COORD &KIND H + POTENTIAL ALL &BASIS -# 6-31G* Hydrogen - 2 - 1 0 0 3 1 - 18.7311369600 0.0334946043 + # 6-31G* Hydrogen + 2 + 1 0 0 3 1 + 18.7311369600 0.0334946043 2.8253943650 0.2347269535 0.6401216923 0.8137573262 - 2 0 0 1 1 + 2 0 0 1 1 0.1612777588 1.0000000000 &END BASIS - POTENTIAL ALL &END KIND &KIND O BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-BLYP-q6 GPW_TYPE + POTENTIAL GTH-BLYP-q6 &END KIND &END SUBSYS &END FORCE_EVAL -&MOTION - &GEO_OPT - MAX_ITER 2 - OPTIMIZER BFGS - &END GEO_OPT -&END MOTION diff --git a/tests/QS/regtest-gapw-4/H2O_allnopaw.inp b/tests/QS/regtest-gapw-4/H2O_allnopaw.inp index 6b0616bd8d..3b483cd519 100644 --- a/tests/QS/regtest-gapw-4/H2O_allnopaw.inp +++ b/tests/QS/regtest-gapw-4/H2O_allnopaw.inp @@ -1,21 +1,22 @@ &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2O_allnopaw RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL &MGRID - NGRIDS 1 CUTOFF 280 + NGRIDS 1 &END MGRID &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GAPW &END QS @@ -24,25 +25,25 @@ IGNORE_CONVERGENCE_FAILURE MAX_SCF 30 SCF_GUESS atomic - &PRINT - &RESTART - &EACH - MD 1 - QS_SCF 0 - &END - ADD_LAST NUMERIC - &END - &DETAILED_ENERGY - &EACH - QS_SCF 1 - &END - &END - &END &OT MINIMIZER DIIS N_DIIS 7 PRECONDITIONER FULL_ALL - &END + &END OT + &PRINT + &DETAILED_ENERGY + &EACH + QS_SCF 1 + &END EACH + &END DETAILED_ENERGY + &RESTART + ADD_LAST NUMERIC + &EACH + MD 1 + QS_SCF 0 + &END EACH + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PADE @@ -55,19 +56,19 @@ PERIODIC NONE &END CELL &COORD -O 0.000000 0.000000 0.117226 -H 0.000000 0.757136 -0.468906 -H 0.000000 -0.757136 -0.468906 + O 0.000000 0.000000 0.117226 + H 0.000000 0.757136 -0.468906 + H 0.000000 -0.757136 -0.468906 &END COORD &KIND H BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-BLYP-q1 GPW_TYPE + POTENTIAL GTH-BLYP-q1 &END KIND &KIND O BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-BLYP-q6 GPW_TYPE + POTENTIAL GTH-BLYP-q6 &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gapw-4/H2O_constant_extpot_GAPW.inp b/tests/QS/regtest-gapw-4/H2O_constant_extpot_GAPW.inp index ffd98c5cfe..da93088e66 100644 --- a/tests/QS/regtest-gapw-4/H2O_constant_extpot_GAPW.inp +++ b/tests/QS/regtest-gapw-4/H2O_constant_extpot_GAPW.inp @@ -1,22 +1,29 @@ &GLOBAL - RUN_TYPE ENERGY - PROJECT_NAME H2O_constant_extpot PRINT_LEVEL MEDIUM + PROJECT_NAME H2O_constant_extpot + RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS + &EXTERNAL_POTENTIAL + FUNCTION A + PARAMETERS A + VALUES [eV] 5.0 + &END EXTERNAL_POTENTIAL + &MGRID + CUTOFF 100 + &END MGRID &POISSON PERIODIC XYZ POISSON_SOLVER PERIODIC &END POISSON - &EXTERNAL_POTENTIAL - FUNCTION A - VALUES [eV] 5.0 - PARAMETERS A - &END EXTERNAL_POTENTIAL + &QS + METHOD GAPW + &END QS &SCF MAX_SCF 10 SCF_GUESS ATOMIC @@ -25,34 +32,28 @@ &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 100 - &END MGRID - &QS - METHOD GAPW - &END QS &END DFT &SUBSYS + &CELL + A 8.0 0.0 0.0 + B 0.0 8.0 0.0 + C 0.0 0.0 8.0 + PERIODIC XYZ + &END CELL &COORD H 4.0 3.242864 4.293066 H 4.0 4.757136 4.293066 O 4.0 4.0 3.706934 &END COORD - &CELL - A 8.0 0.0 0.0 - C 0.0 0.0 8.0 - B 0.0 8.0 0.0 - PERIODIC XYZ - &END CELL &KIND H - POTENTIAL GTH-PBE-q1 - ELEMENT H BASIS_SET DZVP-MOLOPT-SR-GTH + ELEMENT H + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - POTENTIAL GTH-PBE-q6 - ELEMENT O BASIS_SET DZVP-MOLOPT-SR-GTH + ELEMENT O + POTENTIAL GTH-PBE-q6 &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gapw-4/H2O_gpw.inp b/tests/QS/regtest-gapw-4/H2O_gpw.inp index ee1a4c2b5d..41372e384c 100644 --- a/tests/QS/regtest-gapw-4/H2O_gpw.inp +++ b/tests/QS/regtest-gapw-4/H2O_gpw.inp @@ -1,42 +1,43 @@ &GLOBAL + PRINT_LEVEL low PROJECT H2O_gpw RUN_TYPE ENERGY - PRINT_LEVEL low &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL &MGRID - NGRIDS 5 CUTOFF 280 + NGRIDS 5 &END MGRID &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GAPW &END QS &SCF - &PRINT - &RESTART - &EACH - MD 1 - QS_SCF 0 - &END - ADD_LAST NUMERIC - &END - &END - SCF_GUESS atomic - MAX_SCF 30 EPS_SCF 1.0E-6 + MAX_SCF 30 + SCF_GUESS atomic &OT MINIMIZER DIIS N_DIIS 7 PRECONDITIONER FULL_ALL - &END + &END OT + &PRINT + &RESTART + ADD_LAST NUMERIC + &EACH + MD 1 + QS_SCF 0 + &END EACH + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PADE @@ -49,27 +50,27 @@ PERIODIC NONE &END CELL &COORD -O 0.000000 0.000000 0.117226 -H 0.000000 0.757136 -0.468906 -H 0.000000 -0.757136 -0.468906 + O 0.000000 0.000000 0.117226 + H 0.000000 0.757136 -0.468906 + H 0.000000 -0.757136 -0.468906 &END COORD &KIND H + POTENTIAL ALL &BASIS -# 6-31G* Hydrogen - 2 - 1 0 0 3 1 - 18.7311369600 0.0334946043 + # 6-31G* Hydrogen + 2 + 1 0 0 3 1 + 18.7311369600 0.0334946043 2.8253943650 0.2347269535 0.6401216923 0.8137573262 - 2 0 0 1 1 + 2 0 0 1 1 0.1612777588 1.0000000000 &END BASIS - POTENTIAL ALL &END KIND &KIND O BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-BLYP-q6 GPW_TYPE + POTENTIAL GTH-BLYP-q6 &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gapw-4/H2O_gpw_full_gapw.inp b/tests/QS/regtest-gapw-4/H2O_gpw_full_gapw.inp index 0243f38ae5..aa477ee121 100644 --- a/tests/QS/regtest-gapw-4/H2O_gpw_full_gapw.inp +++ b/tests/QS/regtest-gapw-4/H2O_gpw_full_gapw.inp @@ -1,42 +1,43 @@ &GLOBAL + PRINT_LEVEL low PROJECT H2O_gpw_full_gapw RUN_TYPE ENERGY - PRINT_LEVEL low &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL &MGRID - NGRIDS 5 CUTOFF 280 + NGRIDS 5 &END MGRID &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GAPW &END QS &SCF - &PRINT - &RESTART - &EACH - MD 1 - QS_SCF 0 - &END - ADD_LAST NUMERIC - &END - &END - SCF_GUESS atomic - MAX_SCF 30 EPS_SCF 1.0E-6 + MAX_SCF 30 + SCF_GUESS atomic &OT MINIMIZER DIIS N_DIIS 7 PRECONDITIONER FULL_ALL - &END + &END OT + &PRINT + &RESTART + ADD_LAST NUMERIC + &EACH + MD 1 + QS_SCF 0 + &END EACH + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PADE @@ -49,27 +50,27 @@ PERIODIC NONE &END CELL &COORD -O 0.000000 0.000000 0.117226 -H 0.000000 0.757136 -0.468906 -H 0.000000 -0.757136 -0.468906 + O 0.000000 0.000000 0.117226 + H 0.000000 0.757136 -0.468906 + H 0.000000 -0.757136 -0.468906 &END COORD &KIND H + POTENTIAL ALL &BASIS -# 6-31G* Hydrogen - 2 - 1 0 0 3 1 - 18.7311369600 0.0334946043 + # 6-31G* Hydrogen + 2 + 1 0 0 3 1 + 18.7311369600 0.0334946043 2.8253943650 0.2347269535 0.6401216923 0.8137573262 - 2 0 0 1 1 + 2 0 0 1 1 0.1612777588 1.0000000000 &END BASIS - POTENTIAL ALL &END KIND &KIND O BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-BLYP-q6 GPW_TYPE + POTENTIAL GTH-BLYP-q6 &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gapw-4/H2O_uniform_efield_GAPW.inp b/tests/QS/regtest-gapw-4/H2O_uniform_efield_GAPW.inp index d22bd2be62..bc082df06f 100644 --- a/tests/QS/regtest-gapw-4/H2O_uniform_efield_GAPW.inp +++ b/tests/QS/regtest-gapw-4/H2O_uniform_efield_GAPW.inp @@ -1,22 +1,29 @@ &GLOBAL - RUN_TYPE ENERGY_FORCE - PROJECT_NAME H2O_uniform_efield PRINT_LEVEL MEDIUM + PROJECT_NAME H2O_uniform_efield + RUN_TYPE ENERGY_FORCE &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS + &EXTERNAL_POTENTIAL + FUNCTION A*X + PARAMETERS A + VALUES [eV*angstrom^-1] 0.1 + &END EXTERNAL_POTENTIAL + &MGRID + CUTOFF 100 + &END MGRID &POISSON PERIODIC XYZ POISSON_SOLVER PERIODIC &END POISSON - &EXTERNAL_POTENTIAL - FUNCTION A*X - VALUES [eV*angstrom^-1] 0.1 - PARAMETERS A - &END EXTERNAL_POTENTIAL + &QS + METHOD GAPW + &END QS &SCF MAX_SCF 10 SCF_GUESS ATOMIC @@ -25,38 +32,32 @@ &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 100 - &END MGRID - &QS - METHOD GAPW - &END QS &END DFT &PRINT &FORCES MEDIUM &END FORCES &END PRINT &SUBSYS + &CELL + A 8.0 0.0 0.0 + B 0.0 8.0 0.0 + C 0.0 0.0 8.0 + PERIODIC XYZ + &END CELL &COORD H 4.0 3.242864 4.293066 H 4.0 4.757136 4.293066 O 4.0 4.0 3.706934 &END COORD - &CELL - A 8.0 0.0 0.0 - C 0.0 0.0 8.0 - B 0.0 8.0 0.0 - PERIODIC XYZ - &END CELL &KIND H - POTENTIAL GTH-PBE-q1 - ELEMENT H BASIS_SET DZVP-MOLOPT-SR-GTH + ELEMENT H + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - POTENTIAL GTH-PBE-q6 - ELEMENT O BASIS_SET DZVP-MOLOPT-SR-GTH + ELEMENT O + POTENTIAL GTH-PBE-q6 &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gapw-4/H_hf_gapw_forcepaw.inp b/tests/QS/regtest-gapw-4/H_hf_gapw_forcepaw.inp index 6eefc32479..a4708b79db 100644 --- a/tests/QS/regtest-gapw-4/H_hf_gapw_forcepaw.inp +++ b/tests/QS/regtest-gapw-4/H_hf_gapw_forcepaw.inp @@ -1,34 +1,40 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H_hf_gapw_forcepaw + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 REL_CUTOFF 50 &END MGRID &QS - METHOD GAPW - ALPHA0_HARD 10.0 + ALPHA0_HARD 10.0 FORCE_PAW + METHOD GAPW &END QS &SCF - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF + &HF + &MEMORY + MAX_MEMORY 1000 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-10 SCREEN_P_FORCES FALSE - &END - &MEMORY - MAX_MEMORY 1000 - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -37,20 +43,15 @@ PERIODIC NONE &END CELL &COORD - H 0.000000 0.000000 0.0000 + H 0.000000 0.000000 0.0000 &END COORD &KIND H - &BASIS - 1 - 1 0 0 1 1 - 0.27311686438733073778 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 0 1 1 + 0.27311686438733073778 1.0 + &END BASIS &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H_hf_gapw_forcepaw - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gapw-4/H_hf_gapw_nopaw.inp b/tests/QS/regtest-gapw-4/H_hf_gapw_nopaw.inp index bec9469e61..2c10f03c95 100644 --- a/tests/QS/regtest-gapw-4/H_hf_gapw_nopaw.inp +++ b/tests/QS/regtest-gapw-4/H_hf_gapw_nopaw.inp @@ -1,33 +1,39 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H_hf_gapw_nopaw + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 REL_CUTOFF 50 &END MGRID &QS + ALPHA0_HARD 10.0 METHOD GAPW - ALPHA0_HARD 10.0 &END QS &SCF - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF + &HF + &MEMORY + MAX_MEMORY 1000 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-10 SCREEN_P_FORCES FALSE - &END - &MEMORY - MAX_MEMORY 1000 - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -36,20 +42,15 @@ PERIODIC NONE &END CELL &COORD - H 0.000000 0.000000 0.0000 + H 0.000000 0.000000 0.0000 &END COORD &KIND H - &BASIS - 1 - 1 0 0 1 1 - 0.27311686438733073778 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 0 1 1 + 0.27311686438733073778 1.0 + &END BASIS &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H_hf_gapw_nopaw - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gapw-4/H_hf_gapw_nopaw_full.inp b/tests/QS/regtest-gapw-4/H_hf_gapw_nopaw_full.inp index dc980fc266..7a484ecabe 100644 --- a/tests/QS/regtest-gapw-4/H_hf_gapw_nopaw_full.inp +++ b/tests/QS/regtest-gapw-4/H_hf_gapw_nopaw_full.inp @@ -1,40 +1,46 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H_hf_gapw_nopaw_full + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 REL_CUTOFF 50 &END MGRID + &PRINT + &GAPW + &RHO0_INFORMATION + &END RHO0_INFORMATION + &END GAPW + &END PRINT &QS ALPHA0_HARD 10.000000001 METHOD GAPW &END QS &SCF - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF + &HF + &MEMORY + MAX_MEMORY 1000 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-10 SCREEN_P_FORCES FALSE - &END - &MEMORY - MAX_MEMORY 1000 - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC - &PRINT - &GAPW - &RHO0_INFORMATION - &END - &END - &END &END DFT &SUBSYS &CELL @@ -42,20 +48,15 @@ PERIODIC NONE &END CELL &COORD - H 0.000000 0.000000 0.0000 + H 0.000000 0.000000 0.0000 &END COORD &KIND H - &BASIS - 1 - 1 0 0 1 1 - 0.27311686438733073778 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 0 1 1 + 0.27311686438733073778 1.0 + &END BASIS &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H_hf_gapw_nopaw_full - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gapw-4/Ne-BP.inp b/tests/QS/regtest-gapw-4/Ne-BP.inp index a26a407025..ce5278aa1f 100644 --- a/tests/QS/regtest-gapw-4/Ne-BP.inp +++ b/tests/QS/regtest-gapw-4/Ne-BP.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT Ne-BP + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -8,8 +14,8 @@ REL_CUTOFF 40 &END MGRID &QS - METHOD GAPW EPS_DEFAULT 10E-14 + METHOD GAPW &END QS &SCF EPS_SCF 1.0E-6 @@ -35,8 +41,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Ne-BP - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gapw-4/O2_xas_beta_spin.inp b/tests/QS/regtest-gapw-4/O2_xas_beta_spin.inp index 92d3b61107..4073d1d7e9 100644 --- a/tests/QS/regtest-gapw-4/O2_xas_beta_spin.inp +++ b/tests/QS/regtest-gapw-4/O2_xas_beta_spin.inp @@ -1,19 +1,31 @@ +&GLOBAL + PROJECT 7782-44-7 + RUN_TYPE energy + WALLTIME 10700 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - LSD BASIS_SET_FILE_NAME BASIS_def2_QZVP_RI_ALL - POTENTIAL_FILE_NAME POTENTIAL - CHARGE 0 + LSD MULTIPLICITY 3 + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 150 &END MGRID &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &PRINT + &MO + EIGENVALUES + MO_RANGE 1 50 + OCCUPATION_NUMBERS + &END MO + &END PRINT &QS METHOD GAPW &END QS @@ -23,89 +35,66 @@ MAX_SCF 2 SCF_GUESS ATOMIC &DIAGONALIZATION - &END + &END DIAGONALIZATION &END SCF + &XAS + ADDED_MOS 10 + ATOMS_LIST 1 + DIPOLE_FORM VELOCITY + METHOD TP_FH + SPIN_CHANNEL 2 + STATE_SEARCH 2 + STATE_TYPE 1s + &LOCALIZE + &END LOCALIZE + &PRINT + &PROGRAM_RUN_INFO + &END PROGRAM_RUN_INFO + &RESTART + &END RESTART + &XAS_SPECTRUM + &END XAS_SPECTRUM + &XES_SPECTRUM + &END XES_SPECTRUM + &END PRINT + &SCF + EPS_SCF 8.5E-2 + MAX_SCF 30 + &END SCF + &END XAS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - EIGENVALUES - MO_RANGE 1 50 - OCCUPATION_NUMBERS - &END - &END - &XAS - &SCF - EPS_SCF 8.5E-2 - MAX_SCF 30 - &END - METHOD TP_FH - DIPOLE_FORM VELOCITY - STATE_TYPE 1s - STATE_SEARCH 2 - SPIN_CHANNEL 2 - ATOMS_LIST 1 - ADDED_MOS 10 - &LOCALIZE - &END - &PRINT - &PROGRAM_RUN_INFO - &END - &RESTART - &END - &XES_SPECTRUM - &END - &XAS_SPECTRUM - &END - &END - - &END &END DFT - - &SUBSYS &CELL - ABC [angstrom] 6.0 6.0 6.0 + ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE &END CELL - &COORD O 0.00000000 0.00000000 -0.00423076 O 0.00000000 -0.00000000 1.21423076 - &END - + &END COORD &KIND H - BASIS_SET def2-QZVP + BASIS_SET def2-QZVP POTENTIAL ALL &END KIND - &KIND O - BASIS_SET def2-QZVP + BASIS_SET def2-QZVP POTENTIAL ALL &END KIND - &KIND N - BASIS_SET def2-QZVP + BASIS_SET def2-QZVP POTENTIAL ALL &END KIND - &KIND C - BASIS_SET def2-QZVP + BASIS_SET def2-QZVP POTENTIAL ALL &END KIND - &KIND F - BASIS_SET def2-QZVP + BASIS_SET def2-QZVP POTENTIAL ALL &END KIND - &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT 7782-44-7 - RUN_TYPE energy - WALLTIME 10700 -&END GLOBAL - diff --git a/tests/QS/regtest-gapw-ext/H2O-e1.inp b/tests/QS/regtest-gapw-ext/H2O-e1.inp index a9ee68c098..f63ff8e8f9 100644 --- a/tests/QS/regtest-gapw-ext/H2O-e1.inp +++ b/tests/QS/regtest-gapw-ext/H2O-e1.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -8,8 +13,8 @@ NGRIDS 1 &END MGRID &QS - METHOD GAPW GAPW_1C_BASIS EXT_LARGE + METHOD GAPW &END QS &SCF EPS_SCF 1.0E-4 @@ -25,16 +30,16 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE + HARD_EXP_RADIUS 1.5117809071370015011 LEBEDEV_GRID 50 POTENTIAL GTH-PADE-q1 RADIAL_GRID 50 - HARD_EXP_RADIUS 1.5117809071370015011 &END KIND &KIND O BASIS_SET DZVP-GTH-PADE @@ -44,7 +49,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gapw-ext/H2O-e2.inp b/tests/QS/regtest-gapw-ext/H2O-e2.inp index f3345417d7..1cf8a950e1 100644 --- a/tests/QS/regtest-gapw-ext/H2O-e2.inp +++ b/tests/QS/regtest-gapw-ext/H2O-e2.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -8,8 +13,8 @@ NGRIDS 1 &END MGRID &QS - METHOD GAPW GAPW_1C_BASIS EXT_SMALL + METHOD GAPW &END QS &SCF EPS_SCF 1.0E-4 @@ -25,16 +30,16 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE + HARD_EXP_RADIUS 1.5117809071370015011 LEBEDEV_GRID 50 POTENTIAL GTH-PADE-q1 RADIAL_GRID 50 - HARD_EXP_RADIUS 1.5117809071370015011 &END KIND &KIND O BASIS_SET DZVP-GTH-PADE @@ -44,7 +49,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gapw-ext/H2O-e3.inp b/tests/QS/regtest-gapw-ext/H2O-e3.inp index 3ea1c15906..9461e48819 100644 --- a/tests/QS/regtest-gapw-ext/H2O-e3.inp +++ b/tests/QS/regtest-gapw-ext/H2O-e3.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -8,8 +13,8 @@ NGRIDS 1 &END MGRID &QS - METHOD GAPW GAPW_1C_BASIS ORB + METHOD GAPW &END QS &SCF EPS_SCF 1.0E-4 @@ -25,16 +30,16 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE + HARD_EXP_RADIUS 1.5117809071370015011 LEBEDEV_GRID 50 POTENTIAL GTH-PADE-q1 RADIAL_GRID 50 - HARD_EXP_RADIUS 1.5117809071370015011 &END KIND &KIND O BASIS_SET DZVP-GTH-PADE @@ -44,7 +49,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gapw-ext/H2S-e1.inp b/tests/QS/regtest-gapw-ext/H2S-e1.inp index a03261b34d..adf0adcdd5 100644 --- a/tests/QS/regtest-gapw-ext/H2S-e1.inp +++ b/tests/QS/regtest-gapw-ext/H2S-e1.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2S +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -27,9 +32,9 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - S 0.0 0.0 0.104467 - H 0.0 0.975586 -0.835734 - H 0.0 -0.975586 -0.835734 + S 0.0 0.0 0.104467 + H 0.0 0.975586 -0.835734 + H 0.0 -0.975586 -0.835734 &END COORD &KIND H BASIS_SET TZV2P-GTH @@ -41,7 +46,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2S - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gapw-ext/H2S-e2.inp b/tests/QS/regtest-gapw-ext/H2S-e2.inp index 7513ff67b0..7200a2b124 100644 --- a/tests/QS/regtest-gapw-ext/H2S-e2.inp +++ b/tests/QS/regtest-gapw-ext/H2S-e2.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2S +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -27,9 +32,9 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - S 0.0 0.0 0.104467 - H 0.0 0.975586 -0.835734 - H 0.0 -0.975586 -0.835734 + S 0.0 0.0 0.104467 + H 0.0 0.975586 -0.835734 + H 0.0 -0.975586 -0.835734 &END COORD &KIND H BASIS_SET TZV2P-GTH @@ -41,7 +46,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2S - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gapw-ext/H2S-e3.inp b/tests/QS/regtest-gapw-ext/H2S-e3.inp index aa260cb9fa..8591c7c09f 100644 --- a/tests/QS/regtest-gapw-ext/H2S-e3.inp +++ b/tests/QS/regtest-gapw-ext/H2S-e3.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2S +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -27,9 +32,9 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - S 0.0 0.0 0.104467 - H 0.0 0.975586 -0.835734 - H 0.0 -0.975586 -0.835734 + S 0.0 0.0 0.104467 + H 0.0 0.975586 -0.835734 + H 0.0 -0.975586 -0.835734 &END COORD &KIND H BASIS_SET TZV2P-GTH @@ -41,7 +46,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2S - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gapw-ext/H2S-e4.inp b/tests/QS/regtest-gapw-ext/H2S-e4.inp index b5198ba4d4..313f0f8a28 100644 --- a/tests/QS/regtest-gapw-ext/H2S-e4.inp +++ b/tests/QS/regtest-gapw-ext/H2S-e4.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2S +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -27,9 +32,9 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - S 0.0 0.0 0.104467 - H 0.0 0.975586 -0.835734 - H 0.0 -0.975586 -0.835734 + S 0.0 0.0 0.104467 + H 0.0 0.975586 -0.835734 + H 0.0 -0.975586 -0.835734 &END COORD &KIND H BASIS_SET TZV2P-GTH @@ -41,7 +46,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2S - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gapw/Be_GAPW.inp b/tests/QS/regtest-gapw/Be_GAPW.inp index 984416e615..0cfd2ce3ce 100644 --- a/tests/QS/regtest-gapw/Be_GAPW.inp +++ b/tests/QS/regtest-gapw/Be_GAPW.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Be_GAPW + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -9,8 +15,8 @@ &END MGRID &QS EPS_DEFAULT 1.0E-8 - METHOD GAPW EPS_SVD 1.E-12 + METHOD GAPW &END QS &SCF EPS_SCF 3.0E-6 @@ -18,10 +24,10 @@ MAX_SCF 3 SCF_GUESS ATOMIC &OT - MINIMIZER DIIS - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END + ENERGY_GAP 0.001 + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT &END SCF &XC &XC_FUNCTIONAL TPSS @@ -33,16 +39,11 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - Be 0.000000 0.000000 0.000000 + Be 0.000000 0.000000 0.000000 &END COORD &KIND Be - POTENTIAL ALL BASIS_SET DZV-ALL-PADE + POTENTIAL ALL &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Be_GAPW - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gapw/H-gapw-all.inp b/tests/QS/regtest-gapw/H-gapw-all.inp index da670848ca..cec4d9117b 100644 --- a/tests/QS/regtest-gapw/H-gapw-all.inp +++ b/tests/QS/regtest-gapw/H-gapw-all.inp @@ -1,21 +1,27 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H-gapw-all + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 150 NGRIDS 1 &END MGRID &QS ALPHA0_HARD 10 - EPS_GVG 1.0E-6 - EPS_PGF_ORB 1.0E-6 EPSFIT 1.E-4 - EPSSVD 0.0 EPSISO 1.0E-12 EPSRHO0 1.E-8 + EPSSVD 0.0 + EPS_GVG 1.0E-6 + EPS_PGF_ORB 1.0E-6 LMAXN0 2 LMAXN1 6 METHOD GAPW @@ -41,19 +47,14 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - H 0.0 0.0 0.0 + H 0.0 0.0 0.0 &END COORD &KIND H BASIS_SET DZVP-ALL-PADE + HARD_EXP_RADIUS 1.5117809071370015011 LEBEDEV_GRID 50 POTENTIAL ALL RADIAL_GRID 50 - HARD_EXP_RADIUS 1.5117809071370015011 &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H-gapw-all - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gapw/H2O-gapw-all.inp b/tests/QS/regtest-gapw/H2O-gapw-all.inp index 72ff5c3282..890607b481 100644 --- a/tests/QS/regtest-gapw/H2O-gapw-all.inp +++ b/tests/QS/regtest-gapw/H2O-gapw-all.inp @@ -1,3 +1,7 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT gapw_all_pade_ref0 +&END GLOBAL &FORCE_EVAL METHOD Quickstep @@ -10,12 +14,12 @@ &END MGRID &QS ALPHA0_H 10 - EPS_GVG 1.0E-6 - EPS_PGF_ORB 1.0E-6 EPSFIT 1.E-4 EPSISO 1.0E-12 - EPSSVD 0.0 EPSRHO0 1.E-8 + EPSSVD 0.0 + EPS_GVG 1.0E-6 + EPS_PGF_ORB 1.0E-6 LMAXN0 2 LMAXN1 6 METHOD GAPW @@ -35,16 +39,16 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-ALL-PADE + HARD_EXP_RADIUS 1.5117809071370015011 LEBEDEV_GRID 50 POTENTIAL ALL RADIAL_GRID 50 - HARD_EXP_RADIUS 1.5117809071370015011 &END KIND &KIND O BASIS_SET TZVP-ALL-PADE @@ -54,7 +58,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT gapw_all_pade_ref0 - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gapw/H2O-gapw-all_loc_list.inp b/tests/QS/regtest-gapw/H2O-gapw-all_loc_list.inp index ad9c66a96a..ab03361fa9 100644 --- a/tests/QS/regtest-gapw/H2O-gapw-all_loc_list.inp +++ b/tests/QS/regtest-gapw/H2O-gapw-all_loc_list.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT gapw_all_pade_loc_list +&END GLOBAL + #CPQA DEPENDS H2O-gapw-all.inp &FORCE_EVAL METHOD Quickstep @@ -5,23 +10,31 @@ BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME gapw_all_pade_ref0-RESTART.wfn + &LOCALIZE + LIST 2 3 4 5 + &PRINT + &MOLECULAR_DIPOLES + &END MOLECULAR_DIPOLES + &END PRINT + &END LOCALIZE &MGRID CUTOFF 150 NGRIDS 1 &END MGRID + &PRINT + &END PRINT &QS ALPHA0_H 10 - EPS_GVG 1.0E-6 - EPS_PGF_ORB 1.0E-6 EPSFIT 1.E-4 EPSISO 1.0E-12 - EPSSVD 0.0 EPSRHO0 1.E-8 + EPSSVD 0.0 + EPS_GVG 1.0E-6 + EPS_PGF_ORB 1.0E-6 LMAXN0 2 LMAXN1 6 METHOD GAPW QUADRATURE GC_LOG - &END QS &SCF EPS_SCF 1.0E-4 @@ -31,31 +44,22 @@ &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &LOCALIZE - LIST 2 3 4 5 - &PRINT - &MOLECULAR_DIPOLES - &END - &END - &END - &PRINT - &END &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-ALL-PADE + HARD_EXP_RADIUS 1.5117809071370015011 LEBEDEV_GRID 50 POTENTIAL ALL RADIAL_GRID 50 - HARD_EXP_RADIUS 1.5117809071370015011 &END KIND &KIND O BASIS_SET TZVP-ALL-PADE @@ -65,7 +69,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT gapw_all_pade_loc_list - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gapw/H2O-gapw-all_localize.inp b/tests/QS/regtest-gapw/H2O-gapw-all_localize.inp index baa96fc730..a3eb3bc39b 100644 --- a/tests/QS/regtest-gapw/H2O-gapw-all_localize.inp +++ b/tests/QS/regtest-gapw/H2O-gapw-all_localize.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT gapw_all_pade_localize +&END GLOBAL + #CPQA DEPENDS H2O-gapw-all.inp &FORCE_EVAL METHOD Quickstep @@ -5,23 +10,30 @@ BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME gapw_all_pade_ref0-RESTART.wfn + &LOCALIZE + &PRINT + &WANNIER_CENTERS + &END WANNIER_CENTERS + &END PRINT + &END LOCALIZE &MGRID CUTOFF 150 NGRIDS 1 &END MGRID + &PRINT + &END PRINT &QS ALPHA0_H 10 - EPS_GVG 1.0E-6 - EPS_PGF_ORB 1.0E-6 EPSFIT 1.E-4 EPSISO 1.0E-12 - EPSSVD 0.0 EPSRHO0 1.E-8 + EPSSVD 0.0 + EPS_GVG 1.0E-6 + EPS_PGF_ORB 1.0E-6 LMAXN0 2 LMAXN1 6 METHOD GAPW QUADRATURE GC_LOG - &END QS &SCF EPS_SCF 1.0E-4 @@ -31,30 +43,22 @@ &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &LOCALIZE - &PRINT - &WANNIER_CENTERS - &END - &END - &END - &PRINT - &END &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-ALL-PADE + HARD_EXP_RADIUS 1.5117809071370015011 LEBEDEV_GRID 50 POTENTIAL ALL RADIAL_GRID 50 - HARD_EXP_RADIUS 1.5117809071370015011 &END KIND &KIND O BASIS_SET TZVP-ALL-PADE @@ -64,8 +68,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT gapw_all_pade_localize - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gapw/H2O-gapw-all_localize_crazy.inp b/tests/QS/regtest-gapw/H2O-gapw-all_localize_crazy.inp index 6f7d851da8..626fdfd820 100644 --- a/tests/QS/regtest-gapw/H2O-gapw-all_localize_crazy.inp +++ b/tests/QS/regtest-gapw/H2O-gapw-all_localize_crazy.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT gapw_all_pade_localize_crazy +&END GLOBAL + #CPQA DEPENDS H2O-gapw-all.inp &FORCE_EVAL METHOD Quickstep @@ -5,23 +10,31 @@ BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME gapw_all_pade_ref0-RESTART.wfn + &LOCALIZE + METHOD CRAZY + &PRINT + &WANNIER_CENTERS + &END WANNIER_CENTERS + &END PRINT + &END LOCALIZE &MGRID CUTOFF 150 NGRIDS 1 &END MGRID + &PRINT + &END PRINT &QS ALPHA0_H 10 - EPS_GVG 1.0E-6 - EPS_PGF_ORB 1.0E-6 EPSFIT 1.E-4 EPSISO 1.0E-12 - EPSSVD 0.0 EPSRHO0 1.E-8 + EPSSVD 0.0 + EPS_GVG 1.0E-6 + EPS_PGF_ORB 1.0E-6 LMAXN0 2 LMAXN1 6 METHOD GAPW QUADRATURE GC_LOG - &END QS &SCF EPS_SCF 1.0E-4 @@ -31,31 +44,22 @@ &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &LOCALIZE - METHOD CRAZY - &PRINT - &WANNIER_CENTERS - &END - &END - &END - &PRINT - &END &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-ALL-PADE + HARD_EXP_RADIUS 1.5117809071370015011 LEBEDEV_GRID 50 POTENTIAL ALL RADIAL_GRID 50 - HARD_EXP_RADIUS 1.5117809071370015011 &END KIND &KIND O BASIS_SET TZVP-ALL-PADE @@ -65,7 +69,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT gapw_all_pade_localize_crazy - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gapw/H2O-gapw-all_localize_crazy_noortho.inp b/tests/QS/regtest-gapw/H2O-gapw-all_localize_crazy_noortho.inp index 61b90b55aa..afaedd921f 100644 --- a/tests/QS/regtest-gapw/H2O-gapw-all_localize_crazy_noortho.inp +++ b/tests/QS/regtest-gapw/H2O-gapw-all_localize_crazy_noortho.inp @@ -1,28 +1,42 @@ -#CPQA DEPENDS H2O-gapw-all_noortho.inp +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT gapw_all_pade_loc_crazy_no +&END GLOBAL +#CPQA DEPENDS H2O-gapw-all_noortho.inp &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL WFN_RESTART_FILE_NAME gapw_all_pade_no-RESTART.wfn + &LOCALIZE + METHOD CRAZY + &PRINT + &WANNIER_CENTERS + &END WANNIER_CENTERS + &WANNIER_SPREADS + &END WANNIER_SPREADS + &END PRINT + &END LOCALIZE &MGRID CUTOFF 150 NGRIDS 1 &END MGRID + &PRINT + &END PRINT &QS ALPHA0_H 10 - EPS_GVG 1.0E-6 - EPS_PGF_ORB 1.0E-6 EPSFIT 1.E-4 EPSISO 1.0E-12 - EPSSVD 0.0 EPSRHO0 1.E-8 + EPSSVD 0.0 + EPS_GVG 1.0E-6 + EPS_PGF_ORB 1.0E-6 LMAXN0 2 LMAXN1 6 METHOD GAPW QUADRATURE GC_LOG - &END QS &SCF EPS_SCF 1.0E-4 @@ -32,17 +46,6 @@ &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &LOCALIZE - METHOD CRAZY - &PRINT - &WANNIER_CENTERS - &END - &WANNIER_SPREADS - &END - &END - &END - &PRINT - &END &END DFT &SUBSYS &CELL @@ -51,16 +54,16 @@ C -.2 .0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-ALL-PADE + HARD_EXP_RADIUS 1.5117809071370015011 LEBEDEV_GRID 50 POTENTIAL ALL RADIAL_GRID 50 - HARD_EXP_RADIUS 1.5117809071370015011 &END KIND &KIND O BASIS_SET TZVP-ALL-PADE @@ -70,8 +73,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT gapw_all_pade_loc_crazy_no - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gapw/H2O-gapw-all_localize_noortho.inp b/tests/QS/regtest-gapw/H2O-gapw-all_localize_noortho.inp index d96f7a5899..3b9bffaa22 100644 --- a/tests/QS/regtest-gapw/H2O-gapw-all_localize_noortho.inp +++ b/tests/QS/regtest-gapw/H2O-gapw-all_localize_noortho.inp @@ -1,28 +1,42 @@ -#CPQA DEPENDS H2O-gapw-all_noortho.inp +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT gapw_all_pade_jacobi_no +&END GLOBAL +#CPQA DEPENDS H2O-gapw-all_noortho.inp &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL WFN_RESTART_FILE_NAME gapw_all_pade_no-RESTART.wfn + &LOCALIZE + OUT_ITER_EACH 1 + &PRINT + &WANNIER_CENTERS + &END WANNIER_CENTERS + &WANNIER_SPREADS + &END WANNIER_SPREADS + &END PRINT + &END LOCALIZE &MGRID CUTOFF 150 NGRIDS 1 &END MGRID + &PRINT + &END PRINT &QS ALPHA0_H 10 - EPS_GVG 1.0E-6 - EPS_PGF_ORB 1.0E-6 EPSFIT 1.E-4 EPSISO 1.0E-12 - EPSSVD 0.0 EPSRHO0 1.E-8 + EPSSVD 0.0 + EPS_GVG 1.0E-6 + EPS_PGF_ORB 1.0E-6 LMAXN0 2 LMAXN1 6 METHOD GAPW QUADRATURE GC_LOG - &END QS &SCF EPS_SCF 1.0E-4 @@ -32,17 +46,6 @@ &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &LOCALIZE - OUT_ITER_EACH 1 - &PRINT - &WANNIER_CENTERS - &END - &WANNIER_SPREADS - &END - &END - &END - &PRINT - &END &END DFT &SUBSYS &CELL @@ -51,16 +54,16 @@ C -.2 .0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-ALL-PADE + HARD_EXP_RADIUS 1.5117809071370015011 LEBEDEV_GRID 50 POTENTIAL ALL RADIAL_GRID 50 - HARD_EXP_RADIUS 1.5117809071370015011 &END KIND &KIND O BASIS_SET TZVP-ALL-PADE @@ -70,8 +73,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT gapw_all_pade_jacobi_no - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gapw/H2O-gapw-all_noortho.inp b/tests/QS/regtest-gapw/H2O-gapw-all_noortho.inp index 5ec65e3198..fb292316f0 100644 --- a/tests/QS/regtest-gapw/H2O-gapw-all_noortho.inp +++ b/tests/QS/regtest-gapw/H2O-gapw-all_noortho.inp @@ -1,3 +1,7 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT gapw_all_pade_no +&END GLOBAL &FORCE_EVAL METHOD Quickstep @@ -10,17 +14,16 @@ &END MGRID &QS ALPHA0_H 10 - EPS_GVG 1.0E-6 - EPS_PGF_ORB 1.0E-6 EPSFIT 1.E-4 EPSISO 1.0E-12 - EPSSVD 0.0 EPSRHO0 1.E-8 + EPSSVD 0.0 + EPS_GVG 1.0E-6 + EPS_PGF_ORB 1.0E-6 LMAXN0 2 LMAXN1 6 METHOD GAPW QUADRATURE GC_LOG - &END QS &SCF EPS_SCF 1.0E-4 @@ -38,16 +41,16 @@ C -.2 .0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-ALL-PADE + HARD_EXP_RADIUS 1.5117809071370015011 LEBEDEV_GRID 50 POTENTIAL ALL RADIAL_GRID 50 - HARD_EXP_RADIUS 1.5117809071370015011 &END KIND &KIND O BASIS_SET TZVP-ALL-PADE @@ -57,8 +60,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT gapw_all_pade_no - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gapw/H2O-gapw-gth-pvh.inp b/tests/QS/regtest-gapw/H2O-gapw-gth-pvh.inp index dd9e838176..7a84b3363f 100644 --- a/tests/QS/regtest-gapw/H2O-gapw-gth-pvh.inp +++ b/tests/QS/regtest-gapw/H2O-gapw-gth-pvh.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-gapw-gth-pvh +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -7,19 +12,23 @@ CUTOFF 150 NGRIDS 1 &END MGRID + &PRINT + &V_HARTREE_CUBE + STRIDE 1 1 2 + &END V_HARTREE_CUBE + &END PRINT &QS ALPHA0_H 10 - EPS_GVG 1.0E-6 - EPS_PGF_ORB 1.0E-6 EPSFIT 1.E-4 EPSISO 1.0E-12 EPSRHO0 1.E-8 EPSSVD 0.0 + EPS_GVG 1.0E-6 + EPS_PGF_ORB 1.0E-6 LMAXN0 2 LMAXN1 6 METHOD GAPW QUADRATURE GC_LOG - &END QS &SCF EPS_SCF 1.0E-4 @@ -29,27 +38,22 @@ &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &PRINT - &V_HARTREE_CUBE - STRIDE 1 1 2 - &END - &END &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE + HARD_EXP_RADIUS 1.5117809071370015011 LEBEDEV_GRID 50 POTENTIAL GTH-PADE-q1 RADIAL_GRID 50 - HARD_EXP_RADIUS 1.5117809071370015011 &END KIND &KIND O BASIS_SET DZVP-GTH-PADE @@ -59,7 +63,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-gapw-gth-pvh - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gapw/H2O-gapw-gth.inp b/tests/QS/regtest-gapw/H2O-gapw-gth.inp index d1f4e0e3e8..77ecbf5db5 100644 --- a/tests/QS/regtest-gapw/H2O-gapw-gth.inp +++ b/tests/QS/regtest-gapw/H2O-gapw-gth.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-gapw-gth +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -9,17 +14,16 @@ &END MGRID &QS ALPHA0_H 10 - EPS_GVG 1.0E-6 - EPS_PGF_ORB 1.0E-6 EPSFIT 1.E-4 EPSISO 1.0E-12 EPSRHO0 1.E-8 EPSSVD 0.0 + EPS_GVG 1.0E-6 + EPS_PGF_ORB 1.0E-6 LMAXN0 2 LMAXN1 6 METHOD GAPW QUADRATURE GC_LOG - &END QS &SCF EPS_SCF 1.0E-4 @@ -35,16 +39,16 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE + HARD_EXP_RADIUS 1.5117809071370015011 LEBEDEV_GRID 50 POTENTIAL GTH-PADE-q1 RADIAL_GRID 50 - HARD_EXP_RADIUS 1.5117809071370015011 &END KIND &KIND O BASIS_SET DZVP-GTH-PADE @@ -54,7 +58,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-gapw-gth - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gapw/H2O-gapwxc-gth.inp b/tests/QS/regtest-gapw/H2O-gapwxc-gth.inp index 6c1dab10a1..4907aa0b2a 100644 --- a/tests/QS/regtest-gapw/H2O-gapwxc-gth.inp +++ b/tests/QS/regtest-gapw/H2O-gapwxc-gth.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-gapwxc-gth + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -9,12 +15,12 @@ &END MGRID &QS ALPHA0_HARD 10 - EPS_GVG 1.0E-6 - EPS_PGF_ORB 1.0E-6 EPSFIT 1.E-4 EPSISO 1.0E-12 EPSRHO0 1.E-8 EPSSVD 0.0 + EPS_GVG 1.0E-6 + EPS_PGF_ORB 1.0E-6 LMAXN0 2 LMAXN1 6 METHOD GAPW_XC @@ -36,16 +42,16 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE + HARD_EXP_RADIUS 1.5117809071370015011 LEBEDEV_GRID 50 POTENTIAL GTH-PADE-q1 RADIAL_GRID 50 - HARD_EXP_RADIUS 1.5117809071370015011 &END KIND &KIND O BASIS_SET DZVP-GTH-PADE @@ -55,8 +61,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-gapwxc-gth - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gapw/H2S-gapw-gop-ot.inp b/tests/QS/regtest-gapw/H2S-gapw-gop-ot.inp index e4c8543081..4adc503da0 100644 --- a/tests/QS/regtest-gapw/H2S-gapw-gop-ot.inp +++ b/tests/QS/regtest-gapw/H2S-gapw-gop-ot.inp @@ -1,3 +1,16 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2S-gapw-gop-ot + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + OPTIMIZER BFGS + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -8,11 +21,10 @@ &END MGRID &QS EPS_DEFAULT 1.0E-8 + EPS_SVD 0.0 EXTRAPOLATION PS EXTRAPOLATION_ORDER 3 METHOD GAPW - EPS_SVD 0.0 - &END QS &SCF EPS_SCF 1.0E-5 @@ -23,7 +35,7 @@ MINIMIZER DIIS N_DIIS 7 PRECONDITIONER FULL_ALL - &END + &END OT &END SCF &XC &XC_FUNCTIONAL BLYP @@ -35,14 +47,14 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - S 0.0 0.0 0.104467 - H 0.0 0.975586 -0.835734 - H 0.0 -0.975586 -0.835734 + S 0.0 0.0 0.104467 + H 0.0 0.975586 -0.835734 + H 0.0 -0.975586 -0.835734 &END COORD &KIND H BASIS_SET TZV2P-GTH - POTENTIAL GTH-BLYP-q1 HARD_EXP_RADIUS 1.5117809071370015011 + POTENTIAL GTH-BLYP-q1 &END KIND &KIND S BASIS_SET TZV2P-GTH @@ -50,14 +62,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2S-gapw-gop-ot - PRINT_LEVEL MEDIUM - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - OPTIMIZER BFGS - &END GEO_OPT -&END MOTION diff --git a/tests/QS/regtest-gapw/H2S-gapw-gop.inp b/tests/QS/regtest-gapw/H2S-gapw-gop.inp index d8014bb9cb..f5c6ad99cb 100644 --- a/tests/QS/regtest-gapw/H2S-gapw-gop.inp +++ b/tests/QS/regtest-gapw/H2S-gapw-gop.inp @@ -1,3 +1,16 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2S-gapw-gop + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + OPTIMIZER BFGS + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -8,11 +21,10 @@ &END MGRID &QS EPS_DEFAULT 1.0E-8 + EPS_SVD 0.0 EXTRAPOLATION PS EXTRAPOLATION_ORDER 3 METHOD GAPW - EPS_SVD 0.0 - &END QS &SCF EPS_SCF 1.0E-5 @@ -30,14 +42,14 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - S 0.0 0.0 0.104467 - H 0.0 0.975586 -0.835734 - H 0.0 -0.975586 -0.835734 + S 0.0 0.0 0.104467 + H 0.0 0.975586 -0.835734 + H 0.0 -0.975586 -0.835734 &END COORD &KIND H BASIS_SET TZV2P-GTH - POTENTIAL GTH-BLYP-q1 HARD_EXP_RADIUS 1.5117809071370015011 + POTENTIAL GTH-BLYP-q1 &END KIND &KIND S BASIS_SET TZV2P-GTH @@ -45,14 +57,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2S-gapw-gop - PRINT_LEVEL MEDIUM - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - OPTIMIZER BFGS - &END GEO_OPT -&END MOTION diff --git a/tests/QS/regtest-gapw/H2S-gapw-ot.inp b/tests/QS/regtest-gapw/H2S-gapw-ot.inp index 5d112dd64d..fa399b05d7 100644 --- a/tests/QS/regtest-gapw/H2S-gapw-ot.inp +++ b/tests/QS/regtest-gapw/H2S-gapw-ot.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2S-gapw-ot +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -8,11 +13,10 @@ &END MGRID &QS EPS_DEFAULT 1.0E-8 + EPS_SVD 0.0 EXTRAPOLATION PS EXTRAPOLATION_ORDER 3 METHOD GAPW - EPS_SVD 0.0 - &END QS &SCF EPS_SCF 1.0E-5 @@ -23,7 +27,7 @@ MINIMIZER DIIS N_DIIS 7 PRECONDITIONER FULL_ALL - &END + &END OT &END SCF &XC &XC_FUNCTIONAL BLYP @@ -35,14 +39,14 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - S 0.0 0.0 0.104467 - H 0.0 0.975586 -0.835734 - H 0.0 -0.975586 -0.835734 + S 0.0 0.0 0.104467 + H 0.0 0.975586 -0.835734 + H 0.0 -0.975586 -0.835734 &END COORD &KIND H BASIS_SET TZV2P-GTH - POTENTIAL GTH-BLYP-q1 HARD_EXP_RADIUS 1.5117809071370015011 + POTENTIAL GTH-BLYP-q1 &END KIND &KIND S BASIS_SET TZV2P-GTH @@ -50,7 +54,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2S-gapw-ot - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gapw/H2S-gapw.inp b/tests/QS/regtest-gapw/H2S-gapw.inp index 1ed659e2ac..4429df4577 100644 --- a/tests/QS/regtest-gapw/H2S-gapw.inp +++ b/tests/QS/regtest-gapw/H2S-gapw.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2S-gapw +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -8,11 +13,10 @@ &END MGRID &QS EPS_DEFAULT 1.0E-8 + EPS_SVD 0.0 EXTRAPOLATION PS EXTRAPOLATION_ORDER 3 METHOD GAPW - EPS_SVD 0.0 - &END QS &SCF EPS_SCF 1.0E-5 @@ -30,14 +34,14 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - S 0.0 0.0 0.104467 - H 0.0 0.975586 -0.835734 - H 0.0 -0.975586 -0.835734 + S 0.0 0.0 0.104467 + H 0.0 0.975586 -0.835734 + H 0.0 -0.975586 -0.835734 &END COORD &KIND H BASIS_SET TZV2P-GTH - POTENTIAL GTH-BLYP-q1 HARD_EXP_RADIUS 1.5117809071370015011 + POTENTIAL GTH-BLYP-q1 &END KIND &KIND S BASIS_SET TZV2P-GTH @@ -45,7 +49,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2S-gapw - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gapw/HF_all_voronoi.inp b/tests/QS/regtest-gapw/HF_all_voronoi.inp index a736357477..a5b078abaf 100644 --- a/tests/QS/regtest-gapw/HF_all_voronoi.inp +++ b/tests/QS/regtest-gapw/HF_all_voronoi.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT HF_dipole + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -6,39 +12,39 @@ &MGRID CUTOFF 200 &END MGRID + &PRINT + &MOMENTS + MAX_MOMENT 1 + PERIODIC F + &END MOMENTS + &VORONOI + MOLECULAR_PROPERTIES + &END VORONOI + &END PRINT &QS METHOD GAPW &END QS &SCF - &OT - MINIMIZER DIIS - PRECONDITIONER FULL_ALL - &END EPS_SCF 1.0E-6 MAX_SCF 20 SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS - MAX_MOMENT 1 - PERIODIC F - &END MOMENTS - &VORONOI - MOLECULAR_PROPERTIES - &END - &END PRINT &END DFT &SUBSYS &CELL ABC 8.0 8.0 8.0 &END CELL &COORD - F 0.0 0.0 0.0 HF - H 0.0 0.0 0.917 HF + F 0.0 0.0 0.0 HF + H 0.0 0.0 0.917 HF &END COORD &KIND F BASIS_SET DZVP-ALL-PADE @@ -50,8 +56,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT HF_dipole - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gapw/HF_gapw_TPSS.inp b/tests/QS/regtest-gapw/HF_gapw_TPSS.inp index aa7a707fec..b047bd99bf 100644 --- a/tests/QS/regtest-gapw/HF_gapw_TPSS.inp +++ b/tests/QS/regtest-gapw/HF_gapw_TPSS.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT HF_gapw + RUN_TYPE WFN_OPT +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -10,12 +16,12 @@ &END MGRID &QS ALPHA0_H 10 - EPS_GVG 1.0E-8 - EPS_PGF_ORB 1.0E-8 EPSFIT 1.E-4 EPSISO 1.0E-12 - EPSSVD 0.0 EPSRHO0 1.E-8 + EPSSVD 0.0 + EPS_GVG 1.0E-8 + EPS_PGF_ORB 1.0E-8 LMAXN0 2 LMAXN1 6 METHOD GAPW @@ -38,8 +44,8 @@ ABC 8.0 8.0 8.0 &END CELL &COORD - F 0.0 0.0 0.0 - H 0.0 0.0 0.917 + F 0.0 0.0 0.0 + H 0.0 0.0 0.917 &END COORD &KIND F BASIS_SET DZVP-ALL-PADE @@ -55,8 +61,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT HF_gapw - RUN_TYPE WFN_OPT - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gapw/HF_gapw_all_LB.inp b/tests/QS/regtest-gapw/HF_gapw_all_LB.inp index 40e6dea7fe..fbb7f42b1c 100644 --- a/tests/QS/regtest-gapw/HF_gapw_all_LB.inp +++ b/tests/QS/regtest-gapw/HF_gapw_all_LB.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT HF_gapw_all_LB + RUN_TYPE WFN_OPT +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -10,17 +16,16 @@ &END MGRID &QS ALPHA0_H 10 - EPS_GVG 1.0E-8 - EPS_PGF_ORB 1.0E-8 EPSFIT 1.E-4 EPSISO 1.0E-12 - EPSSVD 0.0 EPSRHO0 1.E-8 + EPSSVD 0.0 + EPS_GVG 1.0E-8 + EPS_PGF_ORB 1.0E-8 LMAXN0 2 LMAXN1 6 METHOD GAPW QUADRATURE GC_LOG - &END QS &SCF EPS_DIIS 0.4 @@ -40,8 +45,8 @@ ABC 8.0 8.0 8.0 &END CELL &COORD - F 0.0 0.0 0.0 - H 0.0 0.0 0.917 + F 0.0 0.0 0.0 + H 0.0 0.0 0.917 &END COORD &KIND F BASIS_SET 6-311ppG3f2d @@ -51,15 +56,10 @@ &END KIND &KIND H BASIS_SET 6-311ppG3f2d + HARD_EXP_RADIUS 1.5117809071370015011 LEBEDEV_GRID 60 POTENTIAL ALL RADIAL_GRID 100 - HARD_EXP_RADIUS 1.5117809071370015011 &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT HF_gapw_all_LB - RUN_TYPE WFN_OPT - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gapw/HF_voronoi.inp b/tests/QS/regtest-gapw/HF_voronoi.inp index 94d7c0674f..36fc9ac9f9 100644 --- a/tests/QS/regtest-gapw/HF_voronoi.inp +++ b/tests/QS/regtest-gapw/HF_voronoi.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT HF_dipole + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -6,43 +12,43 @@ &MGRID CUTOFF 300 &END MGRID + &PRINT + &MOMENTS + MAX_MOMENT 1 + PERIODIC F + &END MOMENTS + &VORONOI + MOLECULAR_PROPERTIES + &END VORONOI + &END PRINT &QS METHOD GAPW &END QS &SCF - &OT - MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE_INVERSE - &END - &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 20 - &END EPS_SCF 1.0E-6 MAX_SCF 10 SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 20 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS - MAX_MOMENT 1 - PERIODIC F - &END MOMENTS - &VORONOI - MOLECULAR_PROPERTIES - &END - &END PRINT &END DFT &SUBSYS &CELL ABC 8.0 8.0 8.0 &END CELL &COORD - F 0.0 0.0 0.0 HF - H 0.0 0.0 1.040 HF + F 0.0 0.0 0.0 HF + H 0.0 0.0 1.040 HF &END COORD &KIND F BASIS_SET DZVP-GTH-PADE @@ -54,8 +60,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT HF_dipole - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gapw/He2-all-md.inp b/tests/QS/regtest-gapw/He2-all-md.inp index 74bf27df0e..57a2ef733f 100644 --- a/tests/QS/regtest-gapw/He2-all-md.inp +++ b/tests/QS/regtest-gapw/He2-all-md.inp @@ -1,25 +1,43 @@ -#CPQA DEPENDS He2-all.inp +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT gapw_all_pade + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVT + STEPS 3 + TEMPERATURE 300.0 + TIMESTEP 0.2 + &THERMOSTAT + &NOSE + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + +#CPQA DEPENDS He2-all.inp &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL - WFN_RESTART_FILE_NAME RESTART CHARGE +1 LSD + POTENTIAL_FILE_NAME POTENTIAL + WFN_RESTART_FILE_NAME RESTART &MGRID - NGRIDS 1 CUTOFF 150 + NGRIDS 1 &END MGRID &QS ALPHA0_HARD 10 - EPS_GVG 1.0E-6 - EPS_PGF_ORB 1.0E-6 EPSFIT 1.E-4 EPSISO 1.0E-12 - EPSSVD 0.0 EPSRHO0 1.E-8 + EPSSVD 0.0 + EPS_GVG 1.0E-6 + EPS_PGF_ORB 1.0E-6 EXTRAPOLATION PS EXTRAPOLATION_ORDER 3 LMAXN0 2 @@ -48,8 +66,8 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - He 0.0 0.0 0.0 - He 2.0 0.0 0.0 + He 0.0 0.0 0.0 + He 2.0 0.0 0.0 &END COORD &KIND He BASIS_SET DZVP-ALL-PADE @@ -59,21 +77,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT gapw_all_pade - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 3 - TIMESTEP 0.2 - TEMPERATURE 300.0 - &THERMOSTAT - &NOSE - &END - &END - &END MD -&END MOTION diff --git a/tests/QS/regtest-gapw/He2-all.inp b/tests/QS/regtest-gapw/He2-all.inp index 47d9bff97a..9021b742e2 100644 --- a/tests/QS/regtest-gapw/He2-all.inp +++ b/tests/QS/regtest-gapw/He2-all.inp @@ -1,23 +1,29 @@ +&GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL LOW + PROJECT gapw_all_pade + RUN_TYPE ENERGY +&END GLOBAL &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL CHARGE +1 LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID - NGRIDS 1 CUTOFF 150 + NGRIDS 1 &END MGRID &QS ALPHA0_HARD 10 - EPS_GVG 1.0E-6 - EPS_PGF_ORB 1.0E-6 EPSFIT 1.E-4 EPSISO 1.0E-12 - EPSSVD 0.0 EPSRHO0 1.E-8 + EPSSVD 0.0 + EPS_GVG 1.0E-6 + EPS_PGF_ORB 1.0E-6 LMAXN0 2 LMAXN1 6 METHOD GAPW @@ -33,9 +39,9 @@ &END OT &PRINT &RESTART - FILENAME =RESTART - &END - &END + FILENAME =RESTART + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL @@ -49,8 +55,8 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - He 0.0 0.0 0.0 - He 2.0 0.0 0.0 + He 0.0 0.0 0.0 + He 2.0 0.0 0.0 &END COORD &KIND He BASIS_SET DZVP-ALL-PADE @@ -60,10 +66,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL - -&GLOBAL - PROJECT gapw_all_pade - RUN_TYPE ENERGY - PRINT_LEVEL LOW - PREFERRED_DIAG_LIBRARY SL -&END GLOBAL diff --git a/tests/QS/regtest-gapw/Na_atom.inp b/tests/QS/regtest-gapw/Na_atom.inp index d9e96c896c..f1e47aec4f 100644 --- a/tests/QS/regtest-gapw/Na_atom.inp +++ b/tests/QS/regtest-gapw/Na_atom.inp @@ -1,16 +1,23 @@ +&GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT Na_atom + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD QS &DFT + BASIS_SET_FILE_NAME BASIS_SET CHARGE 0 LSD - BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID &QS - METHOD GAPW - EPS_DEFAULT 1.0E-12 + EPS_DEFAULT 1.0E-12 + METHOD GAPW &END QS &SCF EPS_SCF 1.0E-6 @@ -18,7 +25,7 @@ MAX_SCF 1 SCF_GUESS ATOMIC &OT - &END + &END OT &END SCF &XC &XC_FUNCTIONAL BLYP @@ -38,9 +45,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Na_atom - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - FLUSH_SHOULD_FLUSH -&END GLOBAL diff --git a/tests/QS/regtest-gapw/OF_gapw_all_lsd_LB.inp b/tests/QS/regtest-gapw/OF_gapw_all_lsd_LB.inp index e2eeaab63d..0632e42c7d 100644 --- a/tests/QS/regtest-gapw/OF_gapw_all_lsd_LB.inp +++ b/tests/QS/regtest-gapw/OF_gapw_all_lsd_LB.inp @@ -1,8 +1,14 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT OF_gapw_all_lsd_LB + RUN_TYPE WFN_OPT +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - LSD BASIS_SET_FILE_NAME ALL_BASIS_SETS + LSD POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 80 @@ -11,17 +17,16 @@ &END MGRID &QS ALPHA0_H 10 - EPS_GVG 1.0E-8 - EPS_PGF_ORB 1.0E-4 EPSFIT 1.E-4 EPSISO 1.0E-12 - EPSSVD 0.0 EPSRHO0 1.E-8 + EPSSVD 0.0 + EPS_GVG 1.0E-8 + EPS_PGF_ORB 1.0E-4 LMAXN0 4 LMAXN1 6 METHOD GAPW QUADRATURE GC_LOG - &END QS &SCF EPS_DIIS 0.4 @@ -41,8 +46,8 @@ ABC 12.0 12.0 12.0 &END CELL &COORD - O 0.0 0.0 0.0 - F 1.35427 0.0 0.0 + O 0.0 0.0 0.0 + F 1.35427 0.0 0.0 &END COORD &KIND O BASIS_SET 6-311ppG3f2d @@ -58,8 +63,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT OF_gapw_all_lsd_LB - RUN_TYPE WFN_OPT - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gapw/h2o_dist.inp b/tests/QS/regtest-gapw/h2o_dist.inp index e9455725ec..6457dd7423 100644 --- a/tests/QS/regtest-gapw/h2o_dist.inp +++ b/tests/QS/regtest-gapw/h2o_dist.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT h2o_dist + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -9,18 +15,18 @@ ! if distributed the x direction should be sliced in 3, ! the others are free &RS_GRID - DISTRIBUTION_TYPE AUTOMATIC - DISTRIBUTION_LAYOUT 3 -1 -1 - &END + DISTRIBUTION_LAYOUT 3 -1 -1 + DISTRIBUTION_TYPE AUTOMATIC + &END RS_GRID &END MGRID &QS + EXTRAPOLATION_ORDER 3 METHOD GAPW WF_INTERPOLATION PS - EXTRAPOLATION_ORDER 3 &END QS &SCF IGNORE_CONVERGENCE_FAILURE - MAX_SCF 3 + MAX_SCF 3 SCF_GUESS ATOMIC &END SCF &XC @@ -33,9 +39,9 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -47,8 +53,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o_dist - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gapw/xrd.inp b/tests/QS/regtest-gapw/xrd.inp index fbefcc03c2..11d1b0d691 100644 --- a/tests/QS/regtest-gapw/xrd.inp +++ b/tests/QS/regtest-gapw/xrd.inp @@ -1,9 +1,19 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT gapw_all_pade + RUN_TYPE ENERGY +&END GLOBAL &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL + &PRINT + &E_DENSITY_CUBE + XRD_INTERFACE .TRUE. + &END E_DENSITY_CUBE + &END PRINT &QS METHOD GAPW &END QS @@ -21,34 +31,24 @@ &END PADE &END XC_FUNCTIONAL &END XC - &PRINT - &E_DENSITY_CUBE - XRD_INTERFACE .TRUE. - &END - &END &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - He1 0.0 0.0 0.0 - He2 2.0 0.0 0.0 + He1 0.0 0.0 0.0 + He2 2.0 0.0 0.0 &END COORD &KIND He1 - ELEMENT He BASIS_SET DZVP-ALL-PADE + ELEMENT He POTENTIAL ALL &END KIND &KIND He2 - ELEMENT He BASIS_SET DZVP-GTH-PADE + ELEMENT He POTENTIAL GTH-PADE-q2 &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT gapw_all_pade - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gapw_xc/Be_GAPW_XC.inp b/tests/QS/regtest-gapw_xc/Be_GAPW_XC.inp index daea7ca7b7..0cb26ce239 100644 --- a/tests/QS/regtest-gapw_xc/Be_GAPW_XC.inp +++ b/tests/QS/regtest-gapw_xc/Be_GAPW_XC.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Be_GAPW_XC + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -17,10 +23,10 @@ MAX_SCF 3 SCF_GUESS ATOMIC &OT - MINIMIZER DIIS - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END + ENERGY_GAP 0.001 + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT &END SCF &XC &XC_FUNCTIONAL TPSS @@ -32,16 +38,11 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - Be 0.000000 0.000000 0.000000 + Be 0.000000 0.000000 0.000000 &END COORD &KIND Be - POTENTIAL GTH-BP-q4 BASIS_SET DZV-ALL-PADE + POTENTIAL GTH-BP-q4 &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Be_GAPW_XC - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gapw_xc/CO.inp b/tests/QS/regtest-gapw_xc/CO.inp index 95a2f5b061..3042f73ee3 100644 --- a/tests/QS/regtest-gapw_xc/CO.inp +++ b/tests/QS/regtest-gapw_xc/CO.inp @@ -1,66 +1,66 @@ &GLOBAL - PROJECT CO - IOLEVEL MEDIUM - RUN_TYPE ENERGY -&END + IOLEVEL MEDIUM + PROJECT CO + RUN_TYPE ENERGY +&END GLOBAL &FORCE_EVAL METHOD Quickstep &DFT - LSD BASIS_SET_FILE_NAME ALL_BASIS_SETS + LSD POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 250 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + ALPHA0_H 10 + EPSFIT 1.E-4 + EPSISO 1.0E-12 + EPSRHO0 1.E-8 + EPS_GVG 1.0E-8 + EPS_PGF_ORB 1.0E-8 + LMAXN0 2 + LMAXN1 6 + METHOD GAPW_XC + QUADRATURE GC_LOG + &END QS + &SCF + ADDED_MOS 1 1 + EPS_DIIS 0.4 + EPS_SCF 5.E-7 + MAX_SCF 20 + SCF_GUESS ATOMIC + &END SCF &XC &XC_FUNCTIONAL PADE - &END - &END - &QS - METHOD GAPW_XC - EPS_GVG 1.0E-8 - EPS_PGF_ORB 1.0E-8 - QUADRATURE GC_LOG - EPSFIT 1.E-4 - EPSISO 1.0E-12 - EPSRHO0 1.E-8 - LMAXN0 2 - LMAXN1 6 - ALPHA0_H 10 - &END - &MGRID - CUTOFF 250 - &END - &SCF - SCF_GUESS ATOMIC - EPS_SCF 5.E-7 - EPS_DIIS 0.4 - MAX_SCF 20 - ADDED_MOS 1 1 - &END SCF - &POISSON - POISSON_SOLVER MT - PERIODIC NONE - &END POISSON - &END SECTION DFT + &END XC_FUNCTIONAL + &END XC + &END DFT &SUBSYS &CELL - ABC 3.0 3.0 3.0 - PERIODIC NONE + ABC 3.0 3.0 3.0 + PERIODIC NONE &END CELL - &KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 - LEBEDEV_GRID 50 - RADIAL_GRID 100 - &END - &KIND C - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q4 - LEBEDEV_GRID 50 - RADIAL_GRID 100 - &END &COORD C 0.000000 0.000000 -0.004108 O 0.000000 0.000000 1.132332 - &END + &END COORD + &KIND O + BASIS_SET DZVP-GTH-PADE + LEBEDEV_GRID 50 + POTENTIAL GTH-PADE-q6 + RADIAL_GRID 100 + &END KIND + &KIND C + BASIS_SET DZVP-GTH-PADE + LEBEDEV_GRID 50 + POTENTIAL GTH-PADE-q4 + RADIAL_GRID 100 + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gapw_xc/H2O-gapw-all.inp b/tests/QS/regtest-gapw_xc/H2O-gapw-all.inp index ce5e29e47a..bb1ae0ac50 100644 --- a/tests/QS/regtest-gapw_xc/H2O-gapw-all.inp +++ b/tests/QS/regtest-gapw_xc/H2O-gapw-all.inp @@ -1,3 +1,7 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT gapw_xc_pade_ref0 +&END GLOBAL &FORCE_EVAL METHOD Quickstep @@ -9,11 +13,11 @@ NGRIDS 1 &END MGRID &QS - EPS_GVG 1.0E-6 - EPS_PGF_ORB 1.0E-6 EPSFIT 1.E-4 EPSISO 1.0E-12 EPSSVD 0.0 + EPS_GVG 1.0E-6 + EPS_PGF_ORB 1.0E-6 METHOD GAPW_XC QUADRATURE GC_LOG &END QS @@ -31,16 +35,16 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-ALL-PADE + HARD_EXP_RADIUS 1.5117809071370015011 LEBEDEV_GRID 50 POTENTIAL ALL RADIAL_GRID 50 - HARD_EXP_RADIUS 1.5117809071370015011 &END KIND &KIND O BASIS_SET TZVP-ALL-PADE @@ -50,7 +54,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT gapw_xc_pade_ref0 - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gapw_xc/H2O-gapw-gth-pvh.inp b/tests/QS/regtest-gapw_xc/H2O-gapw-gth-pvh.inp index bcd12f6f48..78ae393b5a 100644 --- a/tests/QS/regtest-gapw_xc/H2O-gapw-gth-pvh.inp +++ b/tests/QS/regtest-gapw_xc/H2O-gapw-gth-pvh.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-gapw-gth-pvh +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -7,14 +12,19 @@ CUTOFF 150 NGRIDS 1 &END MGRID + &PRINT + &V_HARTREE_CUBE + STRIDE 1 1 2 + &END V_HARTREE_CUBE + &END PRINT &QS ALPHA0_H 10 - EPS_GVG 1.0E-6 - EPS_PGF_ORB 1.0E-6 EPSFIT 1.E-4 EPSISO 1.0E-12 EPSRHO0 1.E-8 EPSSVD 0.0 + EPS_GVG 1.0E-6 + EPS_PGF_ORB 1.0E-6 LMAXN0 2 LMAXN1 6 METHOD GAPW_XC @@ -28,27 +38,22 @@ &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &PRINT - &V_HARTREE_CUBE - STRIDE 1 1 2 - &END - &END &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE + HARD_EXP_RADIUS 1.5117809071370015011 LEBEDEV_GRID 50 POTENTIAL GTH-PADE-q1 RADIAL_GRID 50 - HARD_EXP_RADIUS 1.5117809071370015011 &END KIND &KIND O BASIS_SET DZVP-GTH-PADE @@ -58,7 +63,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-gapw-gth-pvh - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gapw_xc/H2O-gapw-xc.inp b/tests/QS/regtest-gapw_xc/H2O-gapw-xc.inp index 5af8e28faf..0492fd80bc 100644 --- a/tests/QS/regtest-gapw_xc/H2O-gapw-xc.inp +++ b/tests/QS/regtest-gapw_xc/H2O-gapw-xc.inp @@ -1,3 +1,7 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT gapw_xc_pade_ref0 +&END GLOBAL &FORCE_EVAL METHOD Quickstep @@ -9,11 +13,11 @@ NGRIDS 1 &END MGRID &QS - EPS_GVG 1.0E-6 - EPS_PGF_ORB 1.0E-6 EPSFIT 1.E-4 EPSISO 1.0E-12 EPSSVD 0.0 + EPS_GVG 1.0E-6 + EPS_PGF_ORB 1.0E-6 METHOD GAPW_XC QUADRATURE GC_LOG &END QS @@ -31,16 +35,16 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE + HARD_EXP_RADIUS 1.5117809071370015011 LEBEDEV_GRID 50 POTENTIAL GTH-PADE RADIAL_GRID 50 - HARD_EXP_RADIUS 1.5117809071370015011 &END KIND &KIND O BASIS_SET DZVP-GTH-PADE @@ -50,7 +54,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT gapw_xc_pade_ref0 - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gapw_xc/H2O-gapw_xc-gth.inp b/tests/QS/regtest-gapw_xc/H2O-gapw_xc-gth.inp index 31dc019d1f..f03acbb676 100644 --- a/tests/QS/regtest-gapw_xc/H2O-gapw_xc-gth.inp +++ b/tests/QS/regtest-gapw_xc/H2O-gapw_xc-gth.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-gapw_xc-gth +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -8,10 +13,10 @@ NGRIDS 1 &END MGRID &QS - EPS_GVG 1.0E-6 - EPS_PGF_ORB 1.0E-6 EPSFIT 1.E-4 EPSISO 1.0E-12 + EPS_GVG 1.0E-6 + EPS_PGF_ORB 1.0E-6 LMAXN0 2 LMAXN1 6 METHOD GAPW_XC @@ -31,9 +36,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -49,7 +54,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-gapw_xc-gth - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gapw_xc/H2O_Hnopaw_pp.inp b/tests/QS/regtest-gapw_xc/H2O_Hnopaw_pp.inp index 9c5ac1f1ba..90a58ad611 100644 --- a/tests/QS/regtest-gapw_xc/H2O_Hnopaw_pp.inp +++ b/tests/QS/regtest-gapw_xc/H2O_Hnopaw_pp.inp @@ -1,21 +1,22 @@ &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2O_Hnopaw_pp RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL &MGRID - NGRIDS 1 CUTOFF 100 + NGRIDS 1 &END MGRID &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS EPS_DEFAULT 1.0E-5 METHOD GAPW_XC @@ -29,7 +30,7 @@ MINIMIZER DIIS N_DIIS 7 PRECONDITIONER FULL_ALL - &END + &END OT &END SCF &XC &XC_FUNCTIONAL PADE @@ -42,14 +43,14 @@ PERIODIC NONE &END CELL &COORD -O 0.000000 0.000000 0.117226 -H 0.000000 0.757136 -0.468906 -H 0.000000 -0.757136 -0.468906 + O 0.000000 0.000000 0.117226 + H 0.000000 0.757136 -0.468906 + H 0.000000 -0.757136 -0.468906 &END COORD &KIND H BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-BLYP-q1 GPW_TYPE + POTENTIAL GTH-BLYP-q1 &END KIND &KIND O BASIS_SET DZVP-MOLOPT-GTH diff --git a/tests/QS/regtest-gapw_xc/H2O_Onopaw.inp b/tests/QS/regtest-gapw_xc/H2O_Onopaw.inp index 65e9f12fe1..f9942443ef 100644 --- a/tests/QS/regtest-gapw_xc/H2O_Onopaw.inp +++ b/tests/QS/regtest-gapw_xc/H2O_Onopaw.inp @@ -1,33 +1,34 @@ &GLOBAL + PRINT_LEVEL low PROJECT H2O_Onopaw RUN_TYPE ENERGY - PRINT_LEVEL low &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL &MGRID - NGRIDS 5 CUTOFF 280 + NGRIDS 5 &END MGRID &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GAPW &END QS &SCF - SCF_GUESS atomic - MAX_SCF 30 EPS_SCF 1.0E-6 + MAX_SCF 30 + SCF_GUESS atomic &OT MINIMIZER DIIS N_DIIS 7 PRECONDITIONER FULL_ALL - &END + &END OT &END SCF &XC &XC_FUNCTIONAL PADE @@ -40,27 +41,27 @@ PERIODIC NONE &END CELL &COORD -O 0.000000 0.000000 0.117226 -H 0.000000 0.757136 -0.468906 -H 0.000000 -0.757136 -0.468906 + O 0.000000 0.000000 0.117226 + H 0.000000 0.757136 -0.468906 + H 0.000000 -0.757136 -0.468906 &END COORD &KIND H + POTENTIAL GTH-PADE &BASIS -# 6-31G* Hydrogen - 2 - 1 0 0 3 1 - 18.7311369600 0.0334946043 + # 6-31G* Hydrogen + 2 + 1 0 0 3 1 + 18.7311369600 0.0334946043 2.8253943650 0.2347269535 0.6401216923 0.8137573262 - 2 0 0 1 1 + 2 0 0 1 1 0.1612777588 1.0000000000 &END BASIS - POTENTIAL GTH-PADE &END KIND &KIND O BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-BLYP-q6 GPW_TYPE + POTENTIAL GTH-BLYP-q6 &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gapw_xc/H2O_Onopaw_gop.inp b/tests/QS/regtest-gapw_xc/H2O_Onopaw_gop.inp index 49fa1aa278..a1d3d83a5e 100644 --- a/tests/QS/regtest-gapw_xc/H2O_Onopaw_gop.inp +++ b/tests/QS/regtest-gapw_xc/H2O_Onopaw_gop.inp @@ -1,36 +1,44 @@ &GLOBAL + PRINT_LEVEL low PROJECT H2O_Onopaw_gop RUN_TYPE GEO_OPT - PRINT_LEVEL low &END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + OPTIMIZER BFGS + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL &MGRID - NGRIDS 5 CUTOFF 280 + NGRIDS 5 &END MGRID &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GAPW_XC &END QS &SCF - SCF_GUESS atomic - MAX_SCF 10 EPS_SCF 1.0E-4 + MAX_SCF 10 + SCF_GUESS atomic &OT MINIMIZER DIIS PRECONDITIONER FULL_ALL - &END + &END OT &OUTER_SCF - MAX_SCF 3 - EPS_SCF 1.0E-4 - &END + EPS_SCF 1.0E-4 + MAX_SCF 3 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE @@ -43,32 +51,26 @@ PERIODIC NONE &END CELL &COORD -O 0.000000 0.000000 0.117226 -H 0.000000 0.757136 -0.468906 -H 0.000000 -0.757136 -0.468906 + O 0.000000 0.000000 0.117226 + H 0.000000 0.757136 -0.468906 + H 0.000000 -0.757136 -0.468906 &END COORD &KIND H + POTENTIAL GTH-PADE &BASIS - 2 - 1 0 0 3 1 - 18.7311369600 0.0334946043 + 2 + 1 0 0 3 1 + 18.7311369600 0.0334946043 2.8253943650 0.2347269535 0.6401216923 0.8137573262 - 2 0 0 1 1 + 2 0 0 1 1 0.1612777588 1.0000000000 &END BASIS - POTENTIAL GTH-PADE &END KIND &KIND O BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-BLYP-q6 GPW_TYPE + POTENTIAL GTH-BLYP-q6 &END KIND &END SUBSYS &END FORCE_EVAL -&MOTION - &GEO_OPT - MAX_ITER 2 - OPTIMIZER BFGS - &END GEO_OPT -&END MOTION diff --git a/tests/QS/regtest-gapw_xc/H2O_allnopaw.inp b/tests/QS/regtest-gapw_xc/H2O_allnopaw.inp index 890ca2d9c3..70c0fed884 100644 --- a/tests/QS/regtest-gapw_xc/H2O_allnopaw.inp +++ b/tests/QS/regtest-gapw_xc/H2O_allnopaw.inp @@ -1,8 +1,9 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT H2O_allnopaw RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -12,22 +13,22 @@ CUTOFF 280 &END MGRID &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GAPW_XC &END QS &SCF - SCF_GUESS atomic - MAX_SCF 30 EPS_SCF 1.0E-4 + MAX_SCF 30 + SCF_GUESS atomic &OT MINIMIZER DIIS N_DIIS 7 PRECONDITIONER FULL_ALL STEPSIZE 0.1 - &END + &END OT &END SCF &XC &XC_FUNCTIONAL PADE @@ -40,19 +41,19 @@ PERIODIC NONE &END CELL &COORD -O 0.000000 0.000000 0.117226 -H 0.000000 0.757136 -0.468906 -H 0.000000 -0.757136 -0.468906 + O 0.000000 0.000000 0.117226 + H 0.000000 0.757136 -0.468906 + H 0.000000 -0.757136 -0.468906 &END COORD &KIND H BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-BLYP-q1 GPW_TYPE + POTENTIAL GTH-BLYP-q1 &END KIND &KIND O BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-BLYP-q6 GPW_TYPE + POTENTIAL GTH-BLYP-q6 &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gapw_xc/H2O_constant_extpot_GAPW.inp b/tests/QS/regtest-gapw_xc/H2O_constant_extpot_GAPW.inp index cd53d3bcd7..c8806c6407 100644 --- a/tests/QS/regtest-gapw_xc/H2O_constant_extpot_GAPW.inp +++ b/tests/QS/regtest-gapw_xc/H2O_constant_extpot_GAPW.inp @@ -1,22 +1,29 @@ &GLOBAL - RUN_TYPE ENERGY - PROJECT_NAME H2O_constant_extpot PRINT_LEVEL MEDIUM + PROJECT_NAME H2O_constant_extpot + RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS + &EXTERNAL_POTENTIAL + FUNCTION A + PARAMETERS A + VALUES [eV] 5.0 + &END EXTERNAL_POTENTIAL + &MGRID + CUTOFF 100 + &END MGRID &POISSON PERIODIC XYZ POISSON_SOLVER PERIODIC &END POISSON - &EXTERNAL_POTENTIAL - FUNCTION A - VALUES [eV] 5.0 - PARAMETERS A - &END EXTERNAL_POTENTIAL + &QS + METHOD GAPW_XC + &END QS &SCF MAX_SCF 10 SCF_GUESS ATOMIC @@ -25,34 +32,28 @@ &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 100 - &END MGRID - &QS - METHOD GAPW_XC - &END QS &END DFT &SUBSYS + &CELL + A 8.0 0.0 0.0 + B 0.0 8.0 0.0 + C 0.0 0.0 8.0 + PERIODIC XYZ + &END CELL &COORD H 4.0 3.242864 4.293066 H 4.0 4.757136 4.293066 O 4.0 4.0 3.706934 &END COORD - &CELL - A 8.0 0.0 0.0 - C 0.0 0.0 8.0 - B 0.0 8.0 0.0 - PERIODIC XYZ - &END CELL &KIND H - POTENTIAL GTH-PBE-q1 - ELEMENT H BASIS_SET DZVP-MOLOPT-SR-GTH + ELEMENT H + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - POTENTIAL GTH-PBE-q6 - ELEMENT O BASIS_SET DZVP-MOLOPT-SR-GTH + ELEMENT O + POTENTIAL GTH-PBE-q6 &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gapw_xc/H2O_gpw.inp b/tests/QS/regtest-gapw_xc/H2O_gpw.inp index 15d4b73ae4..672b28d16f 100644 --- a/tests/QS/regtest-gapw_xc/H2O_gpw.inp +++ b/tests/QS/regtest-gapw_xc/H2O_gpw.inp @@ -1,33 +1,34 @@ &GLOBAL + PRINT_LEVEL low PROJECT H2O_gpw RUN_TYPE ENERGY - PRINT_LEVEL low &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL &MGRID - NGRIDS 5 CUTOFF 280 + NGRIDS 5 &END MGRID &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GAPW_XC &END QS &SCF - SCF_GUESS atomic - MAX_SCF 30 EPS_SCF 1.0E-6 + MAX_SCF 30 + SCF_GUESS atomic &OT MINIMIZER DIIS N_DIIS 7 PRECONDITIONER FULL_ALL - &END + &END OT &END SCF &XC &XC_FUNCTIONAL PADE @@ -40,27 +41,27 @@ PERIODIC NONE &END CELL &COORD -O 0.000000 0.000000 0.117226 -H 0.000000 0.757136 -0.468906 -H 0.000000 -0.757136 -0.468906 + O 0.000000 0.000000 0.117226 + H 0.000000 0.757136 -0.468906 + H 0.000000 -0.757136 -0.468906 &END COORD &KIND H + POTENTIAL GTH-PADE &BASIS -# 6-31G* Hydrogen - 2 - 1 0 0 3 1 - 18.7311369600 0.0334946043 + # 6-31G* Hydrogen + 2 + 1 0 0 3 1 + 18.7311369600 0.0334946043 2.8253943650 0.2347269535 0.6401216923 0.8137573262 - 2 0 0 1 1 + 2 0 0 1 1 0.1612777588 1.0000000000 &END BASIS - POTENTIAL GTH-PADE &END KIND &KIND O BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-BLYP-q6 GPW_TYPE + POTENTIAL GTH-BLYP-q6 &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gapw_xc/H2O_gpw_full_gapw.inp b/tests/QS/regtest-gapw_xc/H2O_gpw_full_gapw.inp index 48428ca6b0..f8d822a5a8 100644 --- a/tests/QS/regtest-gapw_xc/H2O_gpw_full_gapw.inp +++ b/tests/QS/regtest-gapw_xc/H2O_gpw_full_gapw.inp @@ -1,33 +1,34 @@ &GLOBAL + PRINT_LEVEL low PROJECT H2O_gpw_full_gapw RUN_TYPE ENERGY - PRINT_LEVEL low &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL &MGRID - NGRIDS 5 CUTOFF 280 + NGRIDS 5 &END MGRID &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GAPW_XC &END QS &SCF - SCF_GUESS atomic - MAX_SCF 30 EPS_SCF 1.0E-6 + MAX_SCF 30 + SCF_GUESS atomic &OT MINIMIZER DIIS N_DIIS 7 PRECONDITIONER FULL_ALL - &END + &END OT &END SCF &XC &XC_FUNCTIONAL PADE @@ -40,27 +41,27 @@ PERIODIC NONE &END CELL &COORD -O 0.000000 0.000000 0.117226 -H 0.000000 0.757136 -0.468906 -H 0.000000 -0.757136 -0.468906 + O 0.000000 0.000000 0.117226 + H 0.000000 0.757136 -0.468906 + H 0.000000 -0.757136 -0.468906 &END COORD &KIND H + POTENTIAL GTH-PADE &BASIS -# 6-31G* Hydrogen - 2 - 1 0 0 3 1 - 18.7311369600 0.0334946043 + # 6-31G* Hydrogen + 2 + 1 0 0 3 1 + 18.7311369600 0.0334946043 2.8253943650 0.2347269535 0.6401216923 0.8137573262 - 2 0 0 1 1 + 2 0 0 1 1 0.1612777588 1.0000000000 &END BASIS - POTENTIAL GTH-PADE &END KIND &KIND O BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-BLYP-q6 GPW_TYPE + POTENTIAL GTH-BLYP-q6 &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gapw_xc/H2O_uniform_efield_GAPW.inp b/tests/QS/regtest-gapw_xc/H2O_uniform_efield_GAPW.inp index 311f84a1c1..36c213e7f4 100644 --- a/tests/QS/regtest-gapw_xc/H2O_uniform_efield_GAPW.inp +++ b/tests/QS/regtest-gapw_xc/H2O_uniform_efield_GAPW.inp @@ -1,22 +1,29 @@ &GLOBAL - RUN_TYPE ENERGY_FORCE - PROJECT_NAME H2O_uniform_efield PRINT_LEVEL MEDIUM + PROJECT_NAME H2O_uniform_efield + RUN_TYPE ENERGY_FORCE &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS + &EXTERNAL_POTENTIAL + FUNCTION A*X + PARAMETERS A + VALUES [eV*angstrom^-1] 0.1 + &END EXTERNAL_POTENTIAL + &MGRID + CUTOFF 100 + &END MGRID &POISSON PERIODIC XYZ POISSON_SOLVER PERIODIC &END POISSON - &EXTERNAL_POTENTIAL - FUNCTION A*X - VALUES [eV*angstrom^-1] 0.1 - PARAMETERS A - &END EXTERNAL_POTENTIAL + &QS + METHOD GAPW_XC + &END QS &SCF MAX_SCF 10 SCF_GUESS ATOMIC @@ -25,38 +32,32 @@ &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 100 - &END MGRID - &QS - METHOD GAPW_XC - &END QS &END DFT &PRINT &FORCES MEDIUM &END FORCES &END PRINT &SUBSYS + &CELL + A 8.0 0.0 0.0 + B 0.0 8.0 0.0 + C 0.0 0.0 8.0 + PERIODIC XYZ + &END CELL &COORD H 4.0 3.242864 4.293066 H 4.0 4.757136 4.293066 O 4.0 4.0 3.706934 &END COORD - &CELL - A 8.0 0.0 0.0 - C 0.0 0.0 8.0 - B 0.0 8.0 0.0 - PERIODIC XYZ - &END CELL &KIND H - POTENTIAL GTH-PBE-q1 - ELEMENT H BASIS_SET DZVP-MOLOPT-SR-GTH + ELEMENT H + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - POTENTIAL GTH-PBE-q6 - ELEMENT O BASIS_SET DZVP-MOLOPT-SR-GTH + ELEMENT O + POTENTIAL GTH-PBE-q6 &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gapw_xc/H2S-gapw-gop-ot.inp b/tests/QS/regtest-gapw_xc/H2S-gapw-gop-ot.inp index f762be4e5f..12a9323137 100644 --- a/tests/QS/regtest-gapw_xc/H2S-gapw-gop-ot.inp +++ b/tests/QS/regtest-gapw_xc/H2S-gapw-gop-ot.inp @@ -1,3 +1,16 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2S-gapw-gop-ot + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + OPTIMIZER BFGS + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -8,10 +21,10 @@ &END MGRID &QS EPS_DEFAULT 1.0E-8 + EPS_SVD 0.0 EXTRAPOLATION PS EXTRAPOLATION_ORDER 3 METHOD GAPW_XC - EPS_SVD 0.0 &END QS &SCF EPS_SCF 1.0E-5 @@ -22,7 +35,7 @@ MINIMIZER DIIS N_DIIS 7 PRECONDITIONER FULL_ALL - &END + &END OT &END SCF &XC &XC_FUNCTIONAL BLYP @@ -34,14 +47,14 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - S 0.0 0.0 0.104467 - H 0.0 0.975586 -0.835734 - H 0.0 -0.975586 -0.835734 + S 0.0 0.0 0.104467 + H 0.0 0.975586 -0.835734 + H 0.0 -0.975586 -0.835734 &END COORD &KIND H BASIS_SET TZV2P-GTH - POTENTIAL GTH-BLYP-q1 HARD_EXP_RADIUS 1.5117809071370015011 + POTENTIAL GTH-BLYP-q1 &END KIND &KIND S BASIS_SET TZV2P-GTH @@ -49,14 +62,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2S-gapw-gop-ot - PRINT_LEVEL MEDIUM - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - OPTIMIZER BFGS - &END GEO_OPT -&END MOTION diff --git a/tests/QS/regtest-gapw_xc/H2S-gapw-gop.inp b/tests/QS/regtest-gapw_xc/H2S-gapw-gop.inp index f57ce90794..cb5b3ffc79 100644 --- a/tests/QS/regtest-gapw_xc/H2S-gapw-gop.inp +++ b/tests/QS/regtest-gapw_xc/H2S-gapw-gop.inp @@ -1,3 +1,16 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2S-gapw-gop + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + OPTIMIZER BFGS + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -8,10 +21,10 @@ &END MGRID &QS EPS_DEFAULT 1.0E-8 + EPS_SVD 0.0 EXTRAPOLATION PS EXTRAPOLATION_ORDER 3 METHOD GAPW_XC - EPS_SVD 0.0 &END QS &SCF EPS_SCF 1.0E-5 @@ -29,14 +42,14 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - S 0.0 0.0 0.104467 - H 0.0 0.975586 -0.835734 - H 0.0 -0.975586 -0.835734 + S 0.0 0.0 0.104467 + H 0.0 0.975586 -0.835734 + H 0.0 -0.975586 -0.835734 &END COORD &KIND H BASIS_SET TZV2P-GTH - POTENTIAL GTH-BLYP-q1 HARD_EXP_RADIUS 1.5117809071370015011 + POTENTIAL GTH-BLYP-q1 &END KIND &KIND S BASIS_SET TZV2P-GTH @@ -44,14 +57,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2S-gapw-gop - PRINT_LEVEL MEDIUM - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - OPTIMIZER BFGS - &END GEO_OPT -&END MOTION diff --git a/tests/QS/regtest-gapw_xc/H2S-gapw-ot.inp b/tests/QS/regtest-gapw_xc/H2S-gapw-ot.inp index 3066c0f1c0..b86533c316 100644 --- a/tests/QS/regtest-gapw_xc/H2S-gapw-ot.inp +++ b/tests/QS/regtest-gapw_xc/H2S-gapw-ot.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2S-gapw-ot +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -8,10 +13,10 @@ &END MGRID &QS EPS_DEFAULT 1.0E-8 + EPS_SVD 0.0 EXTRAPOLATION PS EXTRAPOLATION_ORDER 3 METHOD GAPW_XC - EPS_SVD 0.0 &END QS &SCF EPS_SCF 1.0E-5 @@ -22,7 +27,7 @@ MINIMIZER DIIS N_DIIS 7 PRECONDITIONER FULL_ALL - &END + &END OT &END SCF &XC &XC_FUNCTIONAL BLYP @@ -34,14 +39,14 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - S 0.0 0.0 0.104467 - H 0.0 0.975586 -0.835734 - H 0.0 -0.975586 -0.835734 + S 0.0 0.0 0.104467 + H 0.0 0.975586 -0.835734 + H 0.0 -0.975586 -0.835734 &END COORD &KIND H BASIS_SET TZV2P-GTH - POTENTIAL GTH-BLYP-q1 HARD_EXP_RADIUS 1.5117809071370015011 + POTENTIAL GTH-BLYP-q1 &END KIND &KIND S BASIS_SET TZV2P-GTH @@ -49,7 +54,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2S-gapw-ot - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gapw_xc/H2S-gapw.inp b/tests/QS/regtest-gapw_xc/H2S-gapw.inp index 9d442d48ae..423d51810a 100644 --- a/tests/QS/regtest-gapw_xc/H2S-gapw.inp +++ b/tests/QS/regtest-gapw_xc/H2S-gapw.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2S-gapw +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -8,10 +13,10 @@ &END MGRID &QS EPS_DEFAULT 1.0E-8 + EPS_SVD 0.0 EXTRAPOLATION PS EXTRAPOLATION_ORDER 3 METHOD GAPW_XC - EPS_SVD 0.0 &END QS &SCF EPS_SCF 1.0E-5 @@ -29,14 +34,14 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - S 0.0 0.0 0.104467 - H 0.0 0.975586 -0.835734 - H 0.0 -0.975586 -0.835734 + S 0.0 0.0 0.104467 + H 0.0 0.975586 -0.835734 + H 0.0 -0.975586 -0.835734 &END COORD &KIND H BASIS_SET TZV2P-GTH - POTENTIAL GTH-BLYP-q1 HARD_EXP_RADIUS 1.5117809071370015011 + POTENTIAL GTH-BLYP-q1 &END KIND &KIND S BASIS_SET TZV2P-GTH @@ -44,7 +49,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2S-gapw - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gapw_xc/HF_all_voronoi.inp b/tests/QS/regtest-gapw_xc/HF_all_voronoi.inp index ed2042a420..299bac1b8e 100644 --- a/tests/QS/regtest-gapw_xc/HF_all_voronoi.inp +++ b/tests/QS/regtest-gapw_xc/HF_all_voronoi.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT HF_dipole + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -6,44 +12,44 @@ &MGRID CUTOFF 100 &END MGRID + &PRINT + &MOMENTS + MAX_MOMENT 1 + PERIODIC F + &END MOMENTS + &VORONOI + MOLECULAR_PROPERTIES + &END VORONOI + &END PRINT &QS METHOD GAPW_XC &END QS &SCF - &OT - MINIMIZER CG - PRECONDITIONER FULL_SINGLE_INVERSE - STEPSIZE 0.2 - &END EPS_SCF 1.0E-5 MAX_SCF 15 SCF_GUESS ATOMIC + &OT + MINIMIZER CG + PRECONDITIONER FULL_SINGLE_INVERSE + STEPSIZE 0.2 + &END OT &OUTER_SCF - EPS_SCF 1.0E-5 - MAX_SCF 5 - &END + EPS_SCF 1.0E-5 + MAX_SCF 5 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS - MAX_MOMENT 1 - PERIODIC F - &END MOMENTS - &VORONOI - MOLECULAR_PROPERTIES - &END - &END PRINT &END DFT &SUBSYS &CELL ABC 8.0 8.0 8.0 &END CELL &COORD - F 0.0 0.0 0.0 HF - H 0.0 0.0 0.917 HF + F 0.0 0.0 0.0 HF + H 0.0 0.0 0.917 HF &END COORD &KIND F BASIS_SET DZVP-GTH-PADE @@ -55,8 +61,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT HF_dipole - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gapw_xc/HF_gapw_TPSS.inp b/tests/QS/regtest-gapw_xc/HF_gapw_TPSS.inp index a4341609ea..3dfaa1d682 100644 --- a/tests/QS/regtest-gapw_xc/HF_gapw_TPSS.inp +++ b/tests/QS/regtest-gapw_xc/HF_gapw_TPSS.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT HF_gapw + RUN_TYPE WFN_OPT +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -9,12 +15,12 @@ REL_CUTOFF 80 &END MGRID &QS - EPS_GVG 1.0E-8 - EPS_PGF_ORB 1.0E-8 EPSFIT 1.E-4 EPSISO 1.0E-12 - EPSSVD 0.0 EPSRHO0 1.E-8 + EPSSVD 0.0 + EPS_GVG 1.0E-8 + EPS_PGF_ORB 1.0E-8 LMAXN0 2 LMAXN1 6 METHOD GAPW_XC @@ -37,8 +43,8 @@ ABC 8.0 8.0 8.0 &END CELL &COORD - F 0.0 0.0 0.0 - H 0.0 0.0 0.917 + F 0.0 0.0 0.0 + H 0.0 0.0 0.917 &END COORD &KIND F BASIS_SET DZVP-GTH-PADE @@ -54,8 +60,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT HF_gapw - RUN_TYPE WFN_OPT - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gapw_xc/HF_voronoi.inp b/tests/QS/regtest-gapw_xc/HF_voronoi.inp index d8caf8c7e4..03a367e4cb 100644 --- a/tests/QS/regtest-gapw_xc/HF_voronoi.inp +++ b/tests/QS/regtest-gapw_xc/HF_voronoi.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT HF_dipole + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -6,43 +12,43 @@ &MGRID CUTOFF 300 &END MGRID + &PRINT + &MOMENTS + MAX_MOMENT 1 + PERIODIC F + &END MOMENTS + &VORONOI + MOLECULAR_PROPERTIES + &END VORONOI + &END PRINT &QS METHOD GAPW_XC &END QS &SCF - &OT - MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE_INVERSE - &END - &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 20 - &END EPS_SCF 1.0E-6 MAX_SCF 10 SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 20 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS - MAX_MOMENT 1 - PERIODIC F - &END MOMENTS - &VORONOI - MOLECULAR_PROPERTIES - &END - &END PRINT &END DFT &SUBSYS &CELL ABC 8.0 8.0 8.0 &END CELL &COORD - F 0.0 0.0 0.0 HF - H 0.0 0.0 1.040 HF + F 0.0 0.0 0.0 HF + H 0.0 0.0 1.040 HF &END COORD &KIND F BASIS_SET DZVP-GTH-PADE @@ -54,8 +60,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT HF_dipole - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gapw_xc/H_hf_gapw_forcepaw.inp b/tests/QS/regtest-gapw_xc/H_hf_gapw_forcepaw.inp index a296f28f1d..834cd6b043 100644 --- a/tests/QS/regtest-gapw_xc/H_hf_gapw_forcepaw.inp +++ b/tests/QS/regtest-gapw_xc/H_hf_gapw_forcepaw.inp @@ -1,34 +1,40 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H_hf_gapw_forcepaw + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 REL_CUTOFF 50 &END MGRID &QS - METHOD GAPW_XC - ALPHA0_HARD 10.0 + ALPHA0_HARD 10.0 FORCE_PAW + METHOD GAPW_XC &END QS &SCF - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF + &HF + &MEMORY + MAX_MEMORY 1000 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-10 SCREEN_P_FORCES FALSE - &END - &MEMORY - MAX_MEMORY 1000 - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -37,20 +43,15 @@ PERIODIC NONE &END CELL &COORD - H 0.000000 0.000000 0.0000 + H 0.000000 0.000000 0.0000 &END COORD &KIND H - &BASIS - 1 - 1 0 0 1 1 - 0.27311686438733073778 1.0 - &END POTENTIAL GTH-PADE + &BASIS + 1 + 1 0 0 1 1 + 0.27311686438733073778 1.0 + &END BASIS &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H_hf_gapw_forcepaw - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gapw_xc/H_hf_gapw_nopaw.inp b/tests/QS/regtest-gapw_xc/H_hf_gapw_nopaw.inp index 050ce86372..e85e59c249 100644 --- a/tests/QS/regtest-gapw_xc/H_hf_gapw_nopaw.inp +++ b/tests/QS/regtest-gapw_xc/H_hf_gapw_nopaw.inp @@ -1,33 +1,39 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H_hf_gapw_nopaw + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 REL_CUTOFF 50 &END MGRID &QS + ALPHA0_HARD 10.0 METHOD GAPW_XC - ALPHA0_HARD 10.0 &END QS &SCF - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF + &HF + &MEMORY + MAX_MEMORY 1000 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-10 SCREEN_P_FORCES FALSE - &END - &MEMORY - MAX_MEMORY 1000 - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -36,20 +42,15 @@ PERIODIC NONE &END CELL &COORD - H 0.000000 0.000000 0.0000 + H 0.000000 0.000000 0.0000 &END COORD &KIND H - &BASIS - 1 - 1 0 0 1 1 - 0.27311686438733073778 1.0 - &END POTENTIAL GTH-PADE + &BASIS + 1 + 1 0 0 1 1 + 0.27311686438733073778 1.0 + &END BASIS &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H_hf_gapw_nopaw - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gapw_xc/H_hf_gapw_nopaw_full.inp b/tests/QS/regtest-gapw_xc/H_hf_gapw_nopaw_full.inp index 38a1d040b1..fd8138f182 100644 --- a/tests/QS/regtest-gapw_xc/H_hf_gapw_nopaw_full.inp +++ b/tests/QS/regtest-gapw_xc/H_hf_gapw_nopaw_full.inp @@ -1,39 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H_hf_gapw_nopaw_full + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 REL_CUTOFF 50 &END MGRID + &PRINT + &GAPW + &RHO0_INFORMATION + &END RHO0_INFORMATION + &END GAPW + &END PRINT &QS METHOD GAPW_XC &END QS &SCF - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF + &HF + &MEMORY + MAX_MEMORY 1000 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-10 SCREEN_P_FORCES FALSE - &END - &MEMORY - MAX_MEMORY 1000 - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC - &PRINT - &GAPW - &RHO0_INFORMATION - &END - &END - &END &END DFT &SUBSYS &CELL @@ -41,20 +47,15 @@ PERIODIC NONE &END CELL &COORD - H 0.000000 0.000000 0.0000 + H 0.000000 0.000000 0.0000 &END COORD &KIND H - &BASIS - 1 - 1 0 0 1 1 - 0.27311686438733073778 1.0 - &END POTENTIAL GTH-PADE + &BASIS + 1 + 1 0 0 1 1 + 0.27311686438733073778 1.0 + &END BASIS &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H_hf_gapw_nopaw_full - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gapw_xc/He2-all-md.inp b/tests/QS/regtest-gapw_xc/He2-all-md.inp index 7f02bbe40a..b7fd692a2d 100644 --- a/tests/QS/regtest-gapw_xc/He2-all-md.inp +++ b/tests/QS/regtest-gapw_xc/He2-all-md.inp @@ -1,25 +1,43 @@ -#CPQA DEPENDS He2-all.inp +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT gapw_all_pade + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVT + STEPS 3 + TEMPERATURE 300.0 + TIMESTEP 0.2 + &THERMOSTAT + &NOSE + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + +#CPQA DEPENDS He2-all.inp &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL - WFN_RESTART_FILE_NAME RESTART CHARGE +1 LSD + POTENTIAL_FILE_NAME POTENTIAL + WFN_RESTART_FILE_NAME RESTART &MGRID - NGRIDS 1 CUTOFF 150 + NGRIDS 1 &END MGRID &QS ALPHA0_HARD 10 - EPS_GVG 1.0E-6 - EPS_PGF_ORB 1.0E-6 EPSFIT 1.E-4 EPSISO 1.0E-12 - EPSSVD 0.0 EPSRHO0 1.E-8 + EPSSVD 0.0 + EPS_GVG 1.0E-6 + EPS_PGF_ORB 1.0E-6 EXTRAPOLATION PS EXTRAPOLATION_ORDER 3 LMAXN0 2 @@ -48,8 +66,8 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - He 0.0 0.0 0.0 - He 2.0 0.0 0.0 + He 0.0 0.0 0.0 + He 2.0 0.0 0.0 &END COORD &KIND He BASIS_SET DZVP-ALL-PADE @@ -59,21 +77,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT gapw_all_pade - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 3 - TIMESTEP 0.2 - TEMPERATURE 300.0 - &THERMOSTAT - &NOSE - &END - &END - &END MD -&END MOTION diff --git a/tests/QS/regtest-gapw_xc/He2-all.inp b/tests/QS/regtest-gapw_xc/He2-all.inp index cb19a83cc1..1aae5ae2f8 100644 --- a/tests/QS/regtest-gapw_xc/He2-all.inp +++ b/tests/QS/regtest-gapw_xc/He2-all.inp @@ -1,23 +1,29 @@ +&GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL LOW + PROJECT gapw_all_pade + RUN_TYPE ENERGY +&END GLOBAL &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL CHARGE +1 LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID - NGRIDS 1 CUTOFF 150 + NGRIDS 1 &END MGRID &QS ALPHA0_HARD 10 - EPS_GVG 1.0E-6 - EPS_PGF_ORB 1.0E-6 EPSFIT 1.E-4 EPSISO 1.0E-12 - EPSSVD 0.0 EPSRHO0 1.E-8 + EPSSVD 0.0 + EPS_GVG 1.0E-6 + EPS_PGF_ORB 1.0E-6 LMAXN0 2 LMAXN1 6 METHOD GAPW_XC @@ -33,9 +39,9 @@ &END OT &PRINT &RESTART - FILENAME =RESTART - &END - &END + FILENAME =RESTART + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL @@ -49,8 +55,8 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - He 0.0 0.0 0.0 - He 2.0 0.0 0.0 + He 0.0 0.0 0.0 + He 2.0 0.0 0.0 &END COORD &KIND He BASIS_SET DZVP-ALL-PADE @@ -60,10 +66,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL - -&GLOBAL - PROJECT gapw_all_pade - RUN_TYPE ENERGY - PRINT_LEVEL LOW - PREFERRED_DIAG_LIBRARY SL -&END GLOBAL diff --git a/tests/QS/regtest-gapw_xc/Li-ROKS.inp b/tests/QS/regtest-gapw_xc/Li-ROKS.inp index 406d1ee4c0..7f5a01c514 100644 --- a/tests/QS/regtest-gapw_xc/Li-ROKS.inp +++ b/tests/QS/regtest-gapw_xc/Li-ROKS.inp @@ -1,14 +1,15 @@ &GLOBAL - PROJECT Li-ROKS PRINT_LEVEL LOW + PROJECT Li-ROKS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - ROKS - MULTIPLICITY 2 BASIS_SET_FILE_NAME EMSL_BASIS_SETS + MULTIPLICITY 2 POTENTIAL_FILE_NAME POTENTIAL + ROKS &MGRID CUTOFF 200 &END MGRID @@ -18,10 +19,10 @@ &END POISSON &QS ALPHA0_H 10.0 - EPS_DEFAULT 1.0E-8 EPSFIT 1.0E-4 EPSISO 1.0E-12 EPSRHO0 1.0E-6 + EPS_DEFAULT 1.0E-8 EXTRAPOLATION USE_PREV_P LMAXN0 2 LMAXN1 6 @@ -30,8 +31,8 @@ &END QS &SCF CHOLESKY OFF - ROKS_SCHEME high-spin ROKS_PARAMETERS 1/3 2/3 1/3 1/3 2/3 1/3 + ROKS_SCHEME high-spin SCF_GUESS atomic &END SCF &XC @@ -49,9 +50,9 @@ &END COORD &KIND Li BASIS_SET 6-31Gx + LEBEDEV_GRID 50 POTENTIAL GTH-PADE RADIAL_GRID 50 - LEBEDEV_GRID 50 &END KIND &PRINT &KINDS diff --git a/tests/QS/regtest-gapw_xc/NO2-ROKS.inp b/tests/QS/regtest-gapw_xc/NO2-ROKS.inp index ba2a2378b3..be1f4f808d 100644 --- a/tests/QS/regtest-gapw_xc/NO2-ROKS.inp +++ b/tests/QS/regtest-gapw_xc/NO2-ROKS.inp @@ -1,32 +1,34 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT NO2-ROKS RUN_TYPE GEO_OPT - PRINT_LEVEL LOW &END GLOBAL + &MOTION - &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 1 - MAX_DR 0.001 - RMS_DR 0.0005 - MAX_FORCE 0.00015 - RMS_FORCE 0.0001 - &END GEO_OPT - &PRINT - &STRUCTURE_DATA - DISTANCE 1 2 - DISTANCE 1 3 - ANGLE 2 1 3 - &END STRUCTURE_DATA - &END + &GEO_OPT + MAX_DR 0.001 + MAX_FORCE 0.00015 + MAX_ITER 1 + OPTIMIZER BFGS + RMS_DR 0.0005 + RMS_FORCE 0.0001 + &END GEO_OPT + &PRINT + &STRUCTURE_DATA + ANGLE 2 1 3 + DISTANCE 1 2 + DISTANCE 1 3 + &END STRUCTURE_DATA + &END PRINT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - ROKS - MULTIP 2 BASIS_SET_FILE_NAME EMSL_BASIS_SETS + MULTIP 2 POTENTIAL_FILE_NAME POTENTIAL + ROKS &MGRID CUTOFF 200 &END MGRID @@ -36,10 +38,10 @@ &END POISSON &QS ALPHA0_H 10.0 - EPS_DEFAULT 1.0E-8 EPSFIT 1.0E-4 EPSISO 1.0E-12 EPSRHO0 1.0E-6 + EPS_DEFAULT 1.0E-8 EXTRAPOLATION USE_PREV_P LMAXN0 2 LMAXN1 6 @@ -47,8 +49,8 @@ QUADRATURE GC_LOG &END QS &SCF - ROKS_SCHEME high-spin ROKS_PARAMETERS 1/3 2/3 1/3 1/3 2/3 1/3 + ROKS_SCHEME high-spin SCF_GUESS atomic &END SCF &XC @@ -61,6 +63,11 @@ ABC 4.0 4.0 4.0 PERIODIC NONE &END CELL + &COORD + N 0.000000 0.000000 0.000000 + O 0.000000 0.000000 1.194550 + O 0.861442 0.000000 -0.827567 + &END COORD &KIND N BASIS_SET 6-31Gx POTENTIAL GTH-PADE @@ -69,21 +76,16 @@ BASIS_SET 6-31Gx POTENTIAL GTH-PADE &END KIND - &COORD - N 0.000000 0.000000 0.000000 - O 0.000000 0.000000 1.194550 - O 0.861442 0.000000 -0.827567 - &END COORD &PRINT - &STRUCTURE_DATA - DISTANCE 1 2 - DISTANCE 1 3 - ANGLE 2 1 3 - &END STRUCTURE_DATA &KINDS BASIS_SET POTENTIAL &END KINDS + &STRUCTURE_DATA + ANGLE 2 1 3 + DISTANCE 1 2 + DISTANCE 1 3 + &END STRUCTURE_DATA &END PRINT &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gapw_xc/Na_atom.inp b/tests/QS/regtest-gapw_xc/Na_atom.inp index 6f41d84c35..04657c52ac 100644 --- a/tests/QS/regtest-gapw_xc/Na_atom.inp +++ b/tests/QS/regtest-gapw_xc/Na_atom.inp @@ -1,16 +1,23 @@ +&GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT Na_atom + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD QS &DFT + BASIS_SET_FILE_NAME BASIS_SET CHARGE 0 LSD - BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID &QS - METHOD GAPW_XC - EPS_DEFAULT 1.0E-12 + EPS_DEFAULT 1.0E-12 + METHOD GAPW_XC &END QS &SCF EPS_SCF 1.0E-6 @@ -18,7 +25,7 @@ MAX_SCF 1 SCF_GUESS ATOMIC &OT - &END + &END OT &END SCF &XC &XC_FUNCTIONAL BLYP @@ -38,9 +45,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Na_atom - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - FLUSH_SHOULD_FLUSH -&END GLOBAL diff --git a/tests/QS/regtest-gapw_xc/c8_gapw_xc.inp b/tests/QS/regtest-gapw_xc/c8_gapw_xc.inp index 559f3d2193..a1a0f9686c 100644 --- a/tests/QS/regtest-gapw_xc/c8_gapw_xc.inp +++ b/tests/QS/regtest-gapw_xc/c8_gapw_xc.inp @@ -1,15 +1,11 @@ &GLOBAL - PROJECT c8_gapw_xc PRINT_LEVEL MEDIUM + PROJECT c8_gapw_xc RUN_TYPE ENERGY_FORCE &END GLOBAL &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL @@ -20,40 +16,39 @@ METHOD GAPW_XC &END QS &SCF - SCF_GUESS ATOMIC - MAX_SCF 50 + ADDED_MOS 20 EPS_SCF 1.0e-4 - &SMEAR - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 500. - &END + MAX_SCF 50 + SCF_GUESS ATOMIC &MIXING - GMIX_P - &END - ADDED_MOS 20 + GMIX_P + &END MIXING + &SMEAR + ELECTRONIC_TEMPERATURE 500. + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &END DFT - + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - - &KIND C - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q4 - &END - + &KIND C + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/C_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/C_8.xyz &END TOPOLOGY - &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-gapw_xc/c8_pmix_gapw_xc.inp b/tests/QS/regtest-gapw_xc/c8_pmix_gapw_xc.inp index 56a2d0bc09..8f438c5724 100644 --- a/tests/QS/regtest-gapw_xc/c8_pmix_gapw_xc.inp +++ b/tests/QS/regtest-gapw_xc/c8_pmix_gapw_xc.inp @@ -1,61 +1,59 @@ &GLOBAL - PROJECT c8_pmix_gapw_xc - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY_FORCE FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT c8_pmix_gapw_xc + RUN_TYPE ENERGY_FORCE &END GLOBAL &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &MGRID - NGRIDS 4 CUTOFF 100 + NGRIDS 4 &END MGRID &QS METHOD GAPW_XC &END QS &SCF - SCF_GUESS ATOMIC - MAX_SCF 500 + ADDED_MOS 20 EPS_SCF 1.0e-2 + MAX_SCF 500 + SCF_GUESS ATOMIC &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.25 - &END - ADDED_MOS 20 + ALPHA 0.25 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT - + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL ABC 3.56683 3.56683 3.56683 &END CELL &COORD - SCALED - C 0.000000 0.000000 0.000000 - C 0.500000 0.500000 0.000000 - C 0.500000 0.000000 0.500000 - C 0.000000 0.500000 0.500000 - C 0.250000 0.250000 0.250000 - C 0.250000 0.750000 0.750000 - C 0.750000 0.250000 0.750000 - C 0.750000 0.750000 0.250000 + SCALED + C 0.000000 0.000000 0.000000 + C 0.500000 0.500000 0.000000 + C 0.500000 0.000000 0.500000 + C 0.000000 0.500000 0.500000 + C 0.250000 0.250000 0.250000 + C 0.250000 0.750000 0.750000 + C 0.750000 0.250000 0.750000 + C 0.750000 0.750000 0.250000 &END COORD - &KIND C - BASIS_SET SZV-GTH-PADE - POTENTIAL GTH-PADE-q4 - &END + &KIND C + BASIS_SET SZV-GTH-PADE + POTENTIAL GTH-PADE-q4 + &END KIND &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-gapw_xc/h2o_dist.inp b/tests/QS/regtest-gapw_xc/h2o_dist.inp index 8b21abdbd8..e4046d8ad6 100644 --- a/tests/QS/regtest-gapw_xc/h2o_dist.inp +++ b/tests/QS/regtest-gapw_xc/h2o_dist.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT h2o_dist + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -9,18 +15,18 @@ ! if distributed the x direction should be sliced in 3, ! the others are free &RS_GRID - DISTRIBUTION_TYPE AUTOMATIC - DISTRIBUTION_LAYOUT 3 -1 -1 - &END + DISTRIBUTION_LAYOUT 3 -1 -1 + DISTRIBUTION_TYPE AUTOMATIC + &END RS_GRID &END MGRID &QS + EXTRAPOLATION_ORDER 3 METHOD GAPW_XC WF_INTERPOLATION PS - EXTRAPOLATION_ORDER 3 &END QS &SCF IGNORE_CONVERGENCE_FAILURE - MAX_SCF 3 + MAX_SCF 3 SCF_GUESS ATOMIC &END SCF &XC @@ -33,9 +39,9 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -47,8 +53,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o_dist - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gpw-1/Ar-10.inp b/tests/QS/regtest-gpw-1/Ar-10.inp index c9f9fa695a..d64642e5df 100644 --- a/tests/QS/regtest-gpw-1/Ar-10.inp +++ b/tests/QS/regtest-gpw-1/Ar-10.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT Ar-10 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -31,9 +36,9 @@ ABC 4.0 12.0 4.0 &END CELL &COORD - Ar 0.000000 0.000000 0.000000 - Ar 0.000000 4.000000 0.000000 - Ar 0.000000 8.000000 0.000000 + Ar 0.000000 0.000000 0.000000 + Ar 0.000000 4.000000 0.000000 + Ar 0.000000 8.000000 0.000000 &END COORD &KIND Ar BASIS_SET ORB DZVP-GTH-PADE @@ -41,7 +46,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Ar-10 - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gpw-1/Ar-11.inp b/tests/QS/regtest-gpw-1/Ar-11.inp index 65af11143f..ae2b8d2718 100644 --- a/tests/QS/regtest-gpw-1/Ar-11.inp +++ b/tests/QS/regtest-gpw-1/Ar-11.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT Ar-11 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -31,9 +36,9 @@ ABC 4.0 4.0 12.0 &END CELL &COORD - Ar 0.000000 0.000000 0.000000 - Ar 0.000000 0.000000 4.000000 - Ar 0.000000 0.000000 8.000000 + Ar 0.000000 0.000000 0.000000 + Ar 0.000000 0.000000 4.000000 + Ar 0.000000 0.000000 8.000000 &END COORD &KIND Ar BASIS_SET ORB DZVP-GTH-PADE @@ -41,7 +46,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Ar-11 - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gpw-1/Ar-12.inp b/tests/QS/regtest-gpw-1/Ar-12.inp index 87e88640fa..011318759f 100644 --- a/tests/QS/regtest-gpw-1/Ar-12.inp +++ b/tests/QS/regtest-gpw-1/Ar-12.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Ar-12 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -9,15 +14,15 @@ &QS &END QS &SCF + EPS_DIIS 1.0 IGNORE_CONVERGENCE_FAILURE MAX_SCF 2 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.4 - NMIXING 1 - &END - EPS_DIIS 1.0 SCF_GUESS atomic + &MIXING + ALPHA 0.4 + METHOD DIRECT_P_MIXING + NMIXING 1 + &END MIXING &END SCF &XC &XC_FUNCTIONAL Pade @@ -29,7 +34,7 @@ ABC 3.0 3.0 3.0 &END CELL &COORD - Ar 0.000000 0.000000 0.000000 + Ar 0.000000 0.000000 0.000000 &END COORD &KIND Ar BASIS_SET ORB DZVP-GTH-PADE @@ -37,7 +42,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Ar-12 - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gpw-1/Ar-13.inp b/tests/QS/regtest-gpw-1/Ar-13.inp index 9e1347f34c..411f2da401 100644 --- a/tests/QS/regtest-gpw-1/Ar-13.inp +++ b/tests/QS/regtest-gpw-1/Ar-13.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT Ar-13 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -7,6 +12,10 @@ CUTOFF 200 REL_CUTOFF 40 &END MGRID + &PRINT + &KINETIC_ENERGY + &END KINETIC_ENERGY + &END PRINT &QS EPS_DEFAULT 1.0E-12 EPS_GVG 1.0E-6 @@ -17,34 +26,29 @@ EPS_SCF 1.0E-6 MAX_DIIS 4 MAX_SCF 20 - SCF_GUESS atomic &END SCF &XC - &XC_FUNCTIONAL - &BECKE97 - PARAMETRIZATION B97GRIMME - &END - &END XC_FUNCTIONAL &VDW_POTENTIAL POTENTIAL_TYPE PAIR_POTENTIAL &PAIR_POTENTIAL - TYPE DFTD2 SCALING 1.0e0 + TYPE DFTD2 &END PAIR_POTENTIAL &END VDW_POTENTIAL + &XC_FUNCTIONAL + &BECKE97 + PARAMETRIZATION B97GRIMME + &END BECKE97 + &END XC_FUNCTIONAL &END XC - &PRINT - &KINETIC_ENERGY - &END - &END &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - Ar 0.000000 0.000000 0.000000 + Ar 0.000000 0.000000 0.000000 &END COORD &KIND Ar BASIS_SET DZVP-GTH-PADE @@ -52,7 +56,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Ar-13 - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gpw-1/Ar-2.inp b/tests/QS/regtest-gpw-1/Ar-2.inp index 3c790bbae5..a43f15c8ba 100644 --- a/tests/QS/regtest-gpw-1/Ar-2.inp +++ b/tests/QS/regtest-gpw-1/Ar-2.inp @@ -1,3 +1,7 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT Ar-2 +&END GLOBAL &FORCE_EVAL METHOD Quickstep @@ -8,6 +12,13 @@ CUTOFF 200 REL_CUTOFF 40 &END MGRID + &PRINT + &MO ON + CARTESIAN + EIGVECS + FILENAME cartesian-mos + &END MO + &END PRINT &QS EPS_DEFAULT 1.0E-12 EPS_GVG 1.0E-6 @@ -19,27 +30,19 @@ EPS_SCF 1.0E-6 MAX_DIIS 4 MAX_SCF 20 - SCF_GUESS atomic &END SCF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &PRINT - &MO ON - EIGVECS - CARTESIAN - FILENAME cartesian-mos - &END MO - &END PRINT &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - Ar 0.000000 0.000000 0.000000 + Ar 0.000000 0.000000 0.000000 &END COORD &KIND Ar BASIS_SET DZVP-GTH-PADE @@ -47,7 +50,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Ar-2 - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gpw-1/Ar-3.inp b/tests/QS/regtest-gpw-1/Ar-3.inp index fb08a47f1f..d89a215f95 100644 --- a/tests/QS/regtest-gpw-1/Ar-3.inp +++ b/tests/QS/regtest-gpw-1/Ar-3.inp @@ -1,5 +1,8 @@ -#CPQA DEPENDS Ar-2.inp +&GLOBAL + PRINT_LEVEL MEDIUM +&END GLOBAL +#CPQA DEPENDS Ar-2.inp &FORCE_EVAL METHOD Quickstep &DFT @@ -30,7 +33,7 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - Ar 0.000000 0.000000 0.000000 + Ar 0.000000 0.000000 0.000000 &END COORD &KIND Ar BASIS_SET TEST-highangular-GTH-PADE @@ -38,6 +41,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gpw-1/Ar-4.inp b/tests/QS/regtest-gpw-1/Ar-4.inp index f610155b0a..84985651d7 100644 --- a/tests/QS/regtest-gpw-1/Ar-4.inp +++ b/tests/QS/regtest-gpw-1/Ar-4.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT Ar-4 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -17,7 +22,6 @@ EPS_SCF 1.0E-6 MAX_DIIS 4 MAX_SCF 20 - SCF_GUESS atomic &END SCF &XC @@ -30,7 +34,7 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - Ar 0.000000 0.000000 0.000000 + Ar 0.000000 0.000000 0.000000 &END COORD &KIND Ar BASIS_SET DZVP-GTH-BLYP @@ -38,7 +42,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Ar-4 - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gpw-1/Ar-5.inp b/tests/QS/regtest-gpw-1/Ar-5.inp index 79f740d50f..ab214834d8 100644 --- a/tests/QS/regtest-gpw-1/Ar-5.inp +++ b/tests/QS/regtest-gpw-1/Ar-5.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT Ar-5 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -17,7 +22,6 @@ EPS_SCF 1.0E-6 MAX_DIIS 4 MAX_SCF 20 - SCF_GUESS atomic &END SCF &XC @@ -34,7 +38,7 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - Ar 0.000000 0.000000 0.000000 + Ar 0.000000 0.000000 0.000000 &END COORD &KIND Ar BASIS_SET DZVP-GTH-BLYP @@ -42,7 +46,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Ar-5 - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gpw-1/Ar-6.inp b/tests/QS/regtest-gpw-1/Ar-6.inp index 3cbd53ec5e..0036e732a3 100644 --- a/tests/QS/regtest-gpw-1/Ar-6.inp +++ b/tests/QS/regtest-gpw-1/Ar-6.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT Ar-6 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -27,9 +32,9 @@ ABC 12.0 4.0 4.0 &END CELL &COORD - Ar 0.000000 0.000000 0.000000 - Ar 4.000000 0.000000 0.000000 - Ar 8.000000 0.000000 0.000000 + Ar 0.000000 0.000000 0.000000 + Ar 4.000000 0.000000 0.000000 + Ar 8.000000 0.000000 0.000000 &END COORD &KIND Ar BASIS_SET DZVP-GTH-PADE @@ -37,7 +42,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Ar-6 - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gpw-1/Ar-7.inp b/tests/QS/regtest-gpw-1/Ar-7.inp index d9daa30b5c..c55863e7f1 100644 --- a/tests/QS/regtest-gpw-1/Ar-7.inp +++ b/tests/QS/regtest-gpw-1/Ar-7.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT Ar-7 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -27,9 +32,9 @@ ABC 4.0 12.0 4.0 &END CELL &COORD - Ar 0.000000 0.000000 0.000000 - Ar 0.000000 4.000000 0.000000 - Ar 0.000000 8.000000 0.000000 + Ar 0.000000 0.000000 0.000000 + Ar 0.000000 4.000000 0.000000 + Ar 0.000000 8.000000 0.000000 &END COORD &KIND Ar BASIS_SET DZVP-GTH-PADE @@ -37,7 +42,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Ar-7 - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gpw-1/Ar-8.inp b/tests/QS/regtest-gpw-1/Ar-8.inp index 5226864801..58eeeb0f0d 100644 --- a/tests/QS/regtest-gpw-1/Ar-8.inp +++ b/tests/QS/regtest-gpw-1/Ar-8.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT Ar-8 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -27,9 +32,9 @@ ABC 4.0 4.0 12.0 &END CELL &COORD - Ar 0.000000 0.000000 0.000000 - Ar 0.000000 0.000000 4.000000 - Ar 0.000000 0.000000 8.000000 + Ar 0.000000 0.000000 0.000000 + Ar 0.000000 0.000000 4.000000 + Ar 0.000000 0.000000 8.000000 &END COORD &KIND Ar BASIS_SET DZVP-GTH-PADE @@ -37,7 +42,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Ar-8 - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gpw-1/Ar-9.inp b/tests/QS/regtest-gpw-1/Ar-9.inp index e77d7860a9..edbff95e6d 100644 --- a/tests/QS/regtest-gpw-1/Ar-9.inp +++ b/tests/QS/regtest-gpw-1/Ar-9.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT Ar-9 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -31,9 +36,9 @@ ABC 12.0 4.0 4.0 &END CELL &COORD - Ar 0.000000 0.000000 0.000000 - Ar 4.000000 0.000000 0.000000 - Ar 8.000000 0.000000 0.000000 + Ar 0.000000 0.000000 0.000000 + Ar 4.000000 0.000000 0.000000 + Ar 8.000000 0.000000 0.000000 &END COORD &KIND Ar BASIS_SET DZVP-GTH-PADE @@ -41,7 +46,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Ar-9 - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gpw-1/Ar-fine-1.inp b/tests/QS/regtest-gpw-1/Ar-fine-1.inp index 7f25e901d2..7806998321 100644 --- a/tests/QS/regtest-gpw-1/Ar-fine-1.inp +++ b/tests/QS/regtest-gpw-1/Ar-fine-1.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT Ar-fine-1 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -10,7 +15,7 @@ EPS_DEFAULT 1.0E-8 &END QS &SCF - MAX_SCF 10 + MAX_SCF 10 &END SCF &XC &XC_FUNCTIONAL PBE @@ -25,7 +30,7 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - Ar 0.000000 0.000000 0.000000 + Ar 0.000000 0.000000 0.000000 &END COORD &KIND Ar BASIS_SET DZVP-GTH-PADE @@ -33,7 +38,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Ar-fine-1 - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gpw-1/Ar.inp b/tests/QS/regtest-gpw-1/Ar.inp index 4630be50c7..4bdfbd5578 100644 --- a/tests/QS/regtest-gpw-1/Ar.inp +++ b/tests/QS/regtest-gpw-1/Ar.inp @@ -1,12 +1,25 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT "Ar" +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME "BASIS_SET" # Test parser: allow for comments using quotation marks + BASIS_SET_FILE_NAME "BASIS_SET" # Test parser: allow for comments using quotation marks POTENTIAL_FILE_NAME POTENTIAL &MGRID "CUTOFF" "200" # Test parser REL_CUTOFF 40 &END MGRID + &PRINT + &CHARGEMOL ON + PERIODIC + &END CHARGEMOL + &MO_MOLDEN on + NDIGITS 12 + &END MO_MOLDEN + &END PRINT &QS EPS_DEFAULT 1.0E-12 EPS_GVG 1.0E-6 @@ -17,36 +30,23 @@ EPS_SCF 1.0E-6 MAX_DIIS 4 MAX_SCF 20 - SCF_GUESS atomic &END SCF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &PRINT - &MO_MOLDEN on - NDIGITS 12 - &END MO_MOLDEN - &CHARGEMOL ON - PERIODIC - &END CHARGEMOL - &END PRINT &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - Ar 0.000000 0.000000 0.000000 + Ar 0.000000 0.000000 0.000000 &END COORD &KIND Ar - BASIS_SET "DZVP-GTH-PADE" # Test parser + BASIS_SET "DZVP-GTH-PADE" # Test parser POTENTIAL "GTH-PADE-q8" &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT "Ar" - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gpw-1/H2-inpp.inp b/tests/QS/regtest-gpw-1/H2-inpp.inp index 001e8612db..00bf0ceab8 100644 --- a/tests/QS/regtest-gpw-1/H2-inpp.inp +++ b/tests/QS/regtest-gpw-1/H2-inpp.inp @@ -3,10 +3,10 @@ #CPQA INCLUDE inc_inc.inc #CPQA INCLUDE empty.inc ! -*- cp2k -*- - @SET VAL 4.0 - @SET inc empty - @SET new blank - @SET X ! y +@SET VAL 4.0 +@SET inc empty +@SET new blank +@SET X ! y &FORCE_EVAL METHOD Quickstep &DFT @@ -19,11 +19,11 @@ &QS EPS_DEFAULT 1.0E-8 &END QS - @PRINT VAL == ${VAL} /= ${inc} /= ${new} +@PRINT VAL == ${VAL} /= ${inc} /= ${new} @ ! ignored - @INCLUDE "${new}.inc" - @INCLUDE '${inc}.inc' - @INCLUDE "scf_param.inc" +@INCLUDE "${new}.inc" +@INCLUDE '${inc}.inc' +@INCLUDE "scf_param.inc" @IF ${inc} == empty @set DFT PADE @endif @@ -46,15 +46,15 @@ @if 0 @SET VAL 4.0 @ENDIF - @if - XXXXXXX - @ENDIF +@if + XXXXXXX +@ENDIF &CELL ABC ${VAL2} ${VAL} &END CELL &COORD - H 0.000000 0.000000 0.000000 - H 1.000000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 + H 1.000000 0.000000 0.000000 &END COORD &KIND H BASIS_SET DZV-GTH-${DFT} @@ -62,7 +62,8 @@ &END KIND &END SUBSYS &END FORCE_EVAL + &GLOBAL - PROJECT H2-inpp PRINT_LEVEL MEDIUM + PROJECT H2-inpp &END GLOBAL diff --git a/tests/QS/regtest-gpw-1/H2.inp b/tests/QS/regtest-gpw-1/H2.inp index 15cf971044..73cdc01656 100644 --- a/tests/QS/regtest-gpw-1/H2.inp +++ b/tests/QS/regtest-gpw-1/H2.inp @@ -1,9 +1,14 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 140 &END MGRID @@ -28,8 +33,8 @@ ABC 8.0 4.0 4.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 - H 1.000000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 + H 1.000000 0.000000 0.000000 &END COORD &KIND H BASIS_SET DZV-GTH-PADE @@ -37,7 +42,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2 - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gpw-1/H2O-fixed.inp b/tests/QS/regtest-gpw-1/H2O-fixed.inp index 94addf723c..d40d37b452 100644 --- a/tests/QS/regtest-gpw-1/H2O-fixed.inp +++ b/tests/QS/regtest-gpw-1/H2O-fixed.inp @@ -1,8 +1,9 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT H2O-fixed RUN_TYPE GEO_OPT - PRINT_LEVEL LOW &END GLOBAL + &MOTION &CONSTRAINT &FIXED_ATOMS @@ -10,24 +11,25 @@ &END FIXED_ATOMS &END CONSTRAINT &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 3 MAX_DR 0.001 - RMS_DR 0.0005 MAX_FORCE 0.00015 + MAX_ITER 3 + OPTIMIZER BFGS + RMS_DR 0.0005 RMS_FORCE 0.0001 &END GEO_OPT &PRINT &STRUCTURE_DATA + ANGLE 2 1 3 + DISTANCE 1 2 + DISTANCE 1 3 POSITION 1 POSITION 2 POSITION 3 - DISTANCE 1 2 - DISTANCE 1 3 - ANGLE 2 1 3 &END STRUCTURE_DATA &END PRINT &END MOTION + &FORCE_EVAL METHOD QS &DFT @@ -54,9 +56,9 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZV-GTH-PADE @@ -68,12 +70,12 @@ &END KIND &PRINT &STRUCTURE_DATA + ANGLE 2 1 3 + DISTANCE 1 2 + DISTANCE 1 3 POSITION 1 POSITION 2 POSITION 3 - DISTANCE 1 2 - DISTANCE 1 3 - ANGLE 2 1 3 &END STRUCTURE_DATA &END PRINT &END SUBSYS diff --git a/tests/QS/regtest-gpw-1/H2O-geoopt.inp b/tests/QS/regtest-gpw-1/H2O-geoopt.inp index ec9129108a..b87483847f 100644 --- a/tests/QS/regtest-gpw-1/H2O-geoopt.inp +++ b/tests/QS/regtest-gpw-1/H2O-geoopt.inp @@ -2,48 +2,50 @@ EPS_CHECK_DIAG 1.0E-14 PREFERRED_DIAG_LIBRARY ScaLAPACK PRINT_LEVEL low - PROJECT " H2O geoopt " # check digestion of spaces + PROJECT " H2O geoopt " # check digestion of spaces RUN_TYPE GEO_OPT &END GLOBAL + &MOTION &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 3 MAX_DR 0.001 - RMS_DR 0.0005 MAX_FORCE 0.00015 + MAX_ITER 3 + OPTIMIZER BFGS + RMS_DR 0.0005 RMS_FORCE 0.0001 &END GEO_OPT &PRINT &STRESS - &END + &END STRESS &STRUCTURE_DATA + ANGLE 2 1 3 + ANGLE 2 1 2 # as well as this + DIHEDRAL 1 2 3 4 # this should result in a error message + DIHEDRAL 1 2 3 1 # as well as this + DISTANCE 1 2 + DISTANCE 2 3 POSITION 1 POSITION 2 POSITION 3 - DISTANCE 1 2 - DISTANCE 2 3 - ANGLE 2 1 3 - DIHEDRAL 1 2 3 4 # this should result in a error message - ANGLE 2 1 2 # as well as this - DIHEDRAL 1 2 3 1 # as well as this &END STRUCTURE_DATA &END PRINT &END MOTION + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME "GTH_SOC_POTENTIALS" # quotes needed to allow for this comment + POTENTIAL_FILE_NAME "GTH_SOC_POTENTIALS" # quotes needed to allow for this comment &MGRID CUTOFF 200 &END MGRID &PRINT - &AO_MATRICES - NDIGITS 12 - W_MATRIX - &END AO_MATRICES + &AO_MATRICES + NDIGITS 12 + W_MATRIX + &END AO_MATRICES &END PRINT &QS EPS_DEFAULT 1.0E-8 @@ -58,16 +60,16 @@ &END XC_FUNCTIONAL &END XC &END DFT - &SubSys + &SUBSYS &CELL ABC 5.0 10.0/2.0 5.0 - &END Cell - &Coord - Unit Angstrom - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - # H 0.000000 0.757136 0.520545 this line should be ignored - H 0.000000 1.514272/2 0.520545 + &END CELL + &COORD + Unit Angstrom + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + # H 0.000000 0.757136 0.520545 this line should be ignored + H 0.000000 1.514272/2 0.520545 &END COORD &KIND H BASIS_SET DZV-GTH-PADE @@ -79,15 +81,15 @@ &END KIND &PRINT &STRUCTURE_DATA + ANGLE 2 1 3 + ANGLE 2 1 2 # as well as this + DIHEDRAL 1 2 3 4 # this should result in a error message + DIHEDRAL 1 2 3 1 # as well as this + DISTANCE 1 2 + DISTANCE 2 3 POSITION 1 POSITION 2 POSITION 3 - DISTANCE 1 2 - DISTANCE 2 3 - ANGLE 2 1 3 - DIHEDRAL 1 2 3 4 # this should result in a error message - ANGLE 2 1 2 # as well as this - DIHEDRAL 1 2 3 1 # as well as this &END STRUCTURE_DATA &END PRINT &END SUBSYS diff --git a/tests/QS/regtest-gpw-1/H2O-noheader.inp b/tests/QS/regtest-gpw-1/H2O-noheader.inp index 4c1b973367..b2ad63ccac 100644 --- a/tests/QS/regtest-gpw-1/H2O-noheader.inp +++ b/tests/QS/regtest-gpw-1/H2O-noheader.inp @@ -1,8 +1,9 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT H2O-none RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD QS &DFT @@ -12,19 +13,19 @@ CUTOFF 200 &END MGRID &PRINT - &AO_MATRICES - OMIT_HEADERS - CORE_HAMILTONIAN - DENSITY - DERIVATIVES - KINETIC_ENERGY - KOHN_SHAM_MATRIX - # MATRIX_VXC - NDIGITS 12 - ORTHO - OVERLAP - POTENTIAL_ENERGY - &END AO_MATRICES + &AO_MATRICES + CORE_HAMILTONIAN + DENSITY + DERIVATIVES + KINETIC_ENERGY + KOHN_SHAM_MATRIX + # MATRIX_VXC + NDIGITS 12 + OMIT_HEADERS + ORTHO + OVERLAP + POTENTIAL_ENERGY + &END AO_MATRICES &END PRINT &QS EPS_DEFAULT 1.0E-8 @@ -44,15 +45,15 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - Hx 3.0 0.0 0.0 - Hx 3.0 1.0 0.0 - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + Hx 3.0 0.0 0.0 + Hx 3.0 1.0 0.0 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND Hx - ELEMENT H BASIS_SET NONE + ELEMENT H POTENTIAL GTH-PADE-q1 &END KIND &KIND H diff --git a/tests/QS/regtest-gpw-1/H2O-none.inp b/tests/QS/regtest-gpw-1/H2O-none.inp index 221c969406..dfe3e49bf1 100644 --- a/tests/QS/regtest-gpw-1/H2O-none.inp +++ b/tests/QS/regtest-gpw-1/H2O-none.inp @@ -1,8 +1,9 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT H2O-none RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD QS &DFT @@ -12,18 +13,18 @@ CUTOFF 200 &END MGRID &PRINT - &AO_MATRICES - CORE_HAMILTONIAN - DENSITY - DERIVATIVES - KINETIC_ENERGY - KOHN_SHAM_MATRIX - # MATRIX_VXC - NDIGITS 12 - ORTHO - OVERLAP - POTENTIAL_ENERGY - &END AO_MATRICES + &AO_MATRICES + CORE_HAMILTONIAN + DENSITY + DERIVATIVES + KINETIC_ENERGY + KOHN_SHAM_MATRIX + # MATRIX_VXC + NDIGITS 12 + ORTHO + OVERLAP + POTENTIAL_ENERGY + &END AO_MATRICES &END PRINT &QS EPS_DEFAULT 1.0E-8 @@ -43,15 +44,15 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - Hx 3.0 0.0 0.0 - Hx 3.0 1.0 0.0 - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + Hx 3.0 0.0 0.0 + Hx 3.0 1.0 0.0 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND Hx - ELEMENT H BASIS_SET NONE + ELEMENT H POTENTIAL GTH-PADE-q1 &END KIND &KIND H diff --git a/tests/QS/regtest-gpw-1/H2O-tddfpt-saop.inp b/tests/QS/regtest-gpw-1/H2O-tddfpt-saop.inp index 6b41ecdacc..a9077c6a02 100644 --- a/tests/QS/regtest-gpw-1/H2O-tddfpt-saop.inp +++ b/tests/QS/regtest-gpw-1/H2O-tddfpt-saop.inp @@ -1,8 +1,14 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-tddfpt-saop + RUN_TYPE SPECTRA +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - EXCITATIONS tddfpt BASIS_SET_FILE_NAME GTH_BASIS_SETS + EXCITATIONS tddfpt POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 @@ -11,7 +17,6 @@ &END QS &SCF EPS_SCF 1.0E-5 - SCF_GUESS atomic &END SCF &TDDFPT @@ -23,8 +28,8 @@ OE_CORR SAOP PRECOND N REORTHO 2 - RES_ETYPE TRIPLETS RESTARTS 2 + RES_ETYPE TRIPLETS &XC DENSITY_CUTOFF 1.0E-10 GRADIENT_CUTOFF 1.0E-10 @@ -50,9 +55,9 @@ ABC 4.5 4.5 4.5 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET SZV-GTH @@ -64,8 +69,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-tddfpt-saop - RUN_TYPE SPECTRA - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gpw-1/H2O_tddfpt.inp b/tests/QS/regtest-gpw-1/H2O_tddfpt.inp index 3bfbe5b609..d5f7824ce8 100644 --- a/tests/QS/regtest-gpw-1/H2O_tddfpt.inp +++ b/tests/QS/regtest-gpw-1/H2O_tddfpt.inp @@ -1,8 +1,14 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_tddfpt + RUN_TYPE ELECTRONIC_SPECTRA +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - EXCITATIONS tddfpt BASIS_SET_FILE_NAME BASIS_SET + EXCITATIONS tddfpt POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 160 @@ -11,7 +17,6 @@ &END QS &SCF EPS_SCF 1.0E-5 - SCF_GUESS atomic &END SCF &TDDFPT @@ -23,8 +28,8 @@ OE_CORR NONE PRECOND N REORTHO 2 - RES_ETYPE SINGLETS RESTARTS 2 + RES_ETYPE SINGLETS &XC DENSITY_CUTOFF 1.0E-10 GRADIENT_CUTOFF 1.0E-10 @@ -47,9 +52,9 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -61,8 +66,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_tddfpt - RUN_TYPE ELECTRONIC_SPECTRA - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gpw-1/He_PBE.inp b/tests/QS/regtest-gpw-1/He_PBE.inp index 6ad49b5420..91ec1f7021 100644 --- a/tests/QS/regtest-gpw-1/He_PBE.inp +++ b/tests/QS/regtest-gpw-1/He_PBE.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -18,15 +23,15 @@ SCF_GUESS atomic &END SCF # TEST for include of XC section - @XCTYPE PBE +@XCTYPE PBE &END DFT &SUBSYS &CELL ABC 8.0 4.0 4.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 - H 1.000000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 + H 1.000000 0.000000 0.000000 &END COORD &KIND H BASIS_SET DZV-GTH-PADE @@ -34,7 +39,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2 - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gpw-1/K2.inp b/tests/QS/regtest-gpw-1/K2.inp index 4e47eea05f..6936896f33 100644 --- a/tests/QS/regtest-gpw-1/K2.inp +++ b/tests/QS/regtest-gpw-1/K2.inp @@ -1,9 +1,14 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT K2 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 140 &END MGRID @@ -28,8 +33,8 @@ ABC 12.0 6.0 6.0 &END CELL &COORD - K 0.000000 0.000000 0.000000 - K 3.000000 0.000000 0.000000 + K 0.000000 0.000000 0.000000 + K 3.000000 0.000000 0.000000 &END COORD &KIND K BASIS_SET DZVP-GTH-PADE @@ -37,7 +42,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT K2 - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gpw-1/Li2-0-SCF-PBE.inp b/tests/QS/regtest-gpw-1/Li2-0-SCF-PBE.inp index 52adbdd24d..fae2d17ba7 100644 --- a/tests/QS/regtest-gpw-1/Li2-0-SCF-PBE.inp +++ b/tests/QS/regtest-gpw-1/Li2-0-SCF-PBE.inp @@ -16,22 +16,22 @@ &DFT_CONTROL_PARAMETERS &END DFT_CONTROL_PARAMETERS &MO + EIGENVALUES TRUE + EIGENVECTORS TRUE + FILENAME __STD_OUT__ + NDIGITS 12 + OCCUPATION_NUMBERS TRUE &EACH QS_SCF 0 &END EACH - EIGENVALUES TRUE - EIGENVECTORS TRUE - OCCUPATION_NUMBERS TRUE - NDIGITS 12 - FILENAME __STD_OUT__ &END MO &END PRINT &QS &END QS &SCF ADDED_MOS 10 - EPS_SCF 1.0e-10 EPS_DIIS 1.E-6 + EPS_SCF 1.0e-10 MAX_SCF 400 SCF_GUESS ATOMIC &PRINT @@ -51,8 +51,8 @@ &END CELL &COORD UNIT bohr -Li 0.0 0.0 -2.67732437187761072041 -Li 0.0 0.0 2.67732437187761072041 + Li 0.0 0.0 -2.67732437187761072041 + Li 0.0 0.0 2.67732437187761072041 &END COORD &KIND Li BASIS_SET DZVP-GTH-PADE diff --git a/tests/QS/regtest-gpw-1/Li2-1-nSCF-EV.inp b/tests/QS/regtest-gpw-1/Li2-1-nSCF-EV.inp index ecaf0e4f0d..54e35c6191 100644 --- a/tests/QS/regtest-gpw-1/Li2-1-nSCF-EV.inp +++ b/tests/QS/regtest-gpw-1/Li2-1-nSCF-EV.inp @@ -16,38 +16,38 @@ &DFT_CONTROL_PARAMETERS &END DFT_CONTROL_PARAMETERS &MO + EIGENVALUES TRUE + EIGENVECTORS TRUE + FILENAME __STD_OUT__ + NDIGITS 12 + OCCUPATION_NUMBERS TRUE &EACH QS_SCF 0 &END EACH - EIGENVALUES TRUE - EIGENVECTORS TRUE - OCCUPATION_NUMBERS TRUE - NDIGITS 12 - FILENAME __STD_OUT__ &END MO &END PRINT &QS &END QS &SCF ADDED_MOS 10 - EPS_SCF 1.0e-10 EPS_DIIS 1.E-6 + EPS_SCF 1.0e-10 IGNORE_CONVERGENCE_FAILURE MAX_SCF 1 SCF_GUESS RESTART &PRINT &RESTART OFF + BACKUP_COPIES 0 &EACH QS_SCF -1 - &END - BACKUP_COPIES 0 - &END + &END EACH + &END RESTART &RESTART_HISTORY OFF + BACKUP_COPIES 0 &EACH QS_SCF -1 - &END - BACKUP_COPIES 0 - &END + &END EACH + &END RESTART_HISTORY &END PRINT &END SCF &XC @@ -64,8 +64,8 @@ &END CELL &COORD UNIT bohr -Li 0.0 0.0 -2.67732437187761072041 -Li 0.0 0.0 2.67732437187761072041 + Li 0.0 0.0 -2.67732437187761072041 + Li 0.0 0.0 2.67732437187761072041 &END COORD &KIND Li BASIS_SET DZVP-GTH-PADE diff --git a/tests/QS/regtest-gpw-1/Li2-2-nSCF-EV93.inp b/tests/QS/regtest-gpw-1/Li2-2-nSCF-EV93.inp index dbac66ea31..5f78924f0b 100644 --- a/tests/QS/regtest-gpw-1/Li2-2-nSCF-EV93.inp +++ b/tests/QS/regtest-gpw-1/Li2-2-nSCF-EV93.inp @@ -16,47 +16,47 @@ &DFT_CONTROL_PARAMETERS &END DFT_CONTROL_PARAMETERS &MO + EIGENVALUES TRUE + EIGENVECTORS TRUE + FILENAME __STD_OUT__ + NDIGITS 12 + OCCUPATION_NUMBERS TRUE &EACH QS_SCF 0 &END EACH - EIGENVALUES TRUE - EIGENVECTORS TRUE - OCCUPATION_NUMBERS TRUE - NDIGITS 12 - FILENAME __STD_OUT__ &END MO &END PRINT &QS &END QS &SCF ADDED_MOS 10 - EPS_SCF 1.0e-10 EPS_DIIS 1.E-6 + EPS_SCF 1.0e-10 IGNORE_CONVERGENCE_FAILURE MAX_SCF 1 SCF_GUESS RESTART &PRINT &RESTART OFF + BACKUP_COPIES 0 &EACH QS_SCF -1 - &END - BACKUP_COPIES 0 - &END + &END EACH + &END RESTART &RESTART_HISTORY OFF + BACKUP_COPIES 0 &EACH QS_SCF -1 - &END - BACKUP_COPIES 0 - &END + &END EACH + &END RESTART_HISTORY &END PRINT &END SCF &XC &XC_FUNCTIONAL + &PW92 + &END PW92 &XGGA FUNCTIONAL EV93 &END XGGA - &PW92 - &END PW92 &END XC_FUNCTIONAL &END XC &END DFT @@ -66,8 +66,8 @@ &END CELL &COORD UNIT bohr -Li 0.0 0.0 -2.67732437187761072041 -Li 0.0 0.0 2.67732437187761072041 + Li 0.0 0.0 -2.67732437187761072041 + Li 0.0 0.0 2.67732437187761072041 &END COORD &KIND Li BASIS_SET DZVP-GTH-PADE diff --git a/tests/QS/regtest-gpw-1/Li2-3-nSCF-EV93.inp b/tests/QS/regtest-gpw-1/Li2-3-nSCF-EV93.inp index dbac66ea31..5f78924f0b 100644 --- a/tests/QS/regtest-gpw-1/Li2-3-nSCF-EV93.inp +++ b/tests/QS/regtest-gpw-1/Li2-3-nSCF-EV93.inp @@ -16,47 +16,47 @@ &DFT_CONTROL_PARAMETERS &END DFT_CONTROL_PARAMETERS &MO + EIGENVALUES TRUE + EIGENVECTORS TRUE + FILENAME __STD_OUT__ + NDIGITS 12 + OCCUPATION_NUMBERS TRUE &EACH QS_SCF 0 &END EACH - EIGENVALUES TRUE - EIGENVECTORS TRUE - OCCUPATION_NUMBERS TRUE - NDIGITS 12 - FILENAME __STD_OUT__ &END MO &END PRINT &QS &END QS &SCF ADDED_MOS 10 - EPS_SCF 1.0e-10 EPS_DIIS 1.E-6 + EPS_SCF 1.0e-10 IGNORE_CONVERGENCE_FAILURE MAX_SCF 1 SCF_GUESS RESTART &PRINT &RESTART OFF + BACKUP_COPIES 0 &EACH QS_SCF -1 - &END - BACKUP_COPIES 0 - &END + &END EACH + &END RESTART &RESTART_HISTORY OFF + BACKUP_COPIES 0 &EACH QS_SCF -1 - &END - BACKUP_COPIES 0 - &END + &END EACH + &END RESTART_HISTORY &END PRINT &END SCF &XC &XC_FUNCTIONAL + &PW92 + &END PW92 &XGGA FUNCTIONAL EV93 &END XGGA - &PW92 - &END PW92 &END XC_FUNCTIONAL &END XC &END DFT @@ -66,8 +66,8 @@ &END CELL &COORD UNIT bohr -Li 0.0 0.0 -2.67732437187761072041 -Li 0.0 0.0 2.67732437187761072041 + Li 0.0 0.0 -2.67732437187761072041 + Li 0.0 0.0 2.67732437187761072041 &END COORD &KIND Li BASIS_SET DZVP-GTH-PADE diff --git a/tests/QS/regtest-gpw-1/Li2-4-nSCF-EV93.inp b/tests/QS/regtest-gpw-1/Li2-4-nSCF-EV93.inp index dbac66ea31..5f78924f0b 100644 --- a/tests/QS/regtest-gpw-1/Li2-4-nSCF-EV93.inp +++ b/tests/QS/regtest-gpw-1/Li2-4-nSCF-EV93.inp @@ -16,47 +16,47 @@ &DFT_CONTROL_PARAMETERS &END DFT_CONTROL_PARAMETERS &MO + EIGENVALUES TRUE + EIGENVECTORS TRUE + FILENAME __STD_OUT__ + NDIGITS 12 + OCCUPATION_NUMBERS TRUE &EACH QS_SCF 0 &END EACH - EIGENVALUES TRUE - EIGENVECTORS TRUE - OCCUPATION_NUMBERS TRUE - NDIGITS 12 - FILENAME __STD_OUT__ &END MO &END PRINT &QS &END QS &SCF ADDED_MOS 10 - EPS_SCF 1.0e-10 EPS_DIIS 1.E-6 + EPS_SCF 1.0e-10 IGNORE_CONVERGENCE_FAILURE MAX_SCF 1 SCF_GUESS RESTART &PRINT &RESTART OFF + BACKUP_COPIES 0 &EACH QS_SCF -1 - &END - BACKUP_COPIES 0 - &END + &END EACH + &END RESTART &RESTART_HISTORY OFF + BACKUP_COPIES 0 &EACH QS_SCF -1 - &END - BACKUP_COPIES 0 - &END + &END EACH + &END RESTART_HISTORY &END PRINT &END SCF &XC &XC_FUNCTIONAL + &PW92 + &END PW92 &XGGA FUNCTIONAL EV93 &END XGGA - &PW92 - &END PW92 &END XC_FUNCTIONAL &END XC &END DFT @@ -66,8 +66,8 @@ &END CELL &COORD UNIT bohr -Li 0.0 0.0 -2.67732437187761072041 -Li 0.0 0.0 2.67732437187761072041 + Li 0.0 0.0 -2.67732437187761072041 + Li 0.0 0.0 2.67732437187761072041 &END COORD &KIND Li BASIS_SET DZVP-GTH-PADE diff --git a/tests/QS/regtest-gpw-1/NO2_lsd.inp b/tests/QS/regtest-gpw-1/NO2_lsd.inp index 1f3dbdaa13..862ca8ad63 100644 --- a/tests/QS/regtest-gpw-1/NO2_lsd.inp +++ b/tests/QS/regtest-gpw-1/NO2_lsd.inp @@ -1,9 +1,14 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT NO2_lsd +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID @@ -13,7 +18,6 @@ EPS_DIIS 0.4 EPS_SCF 3.0E-6 MAX_SCF 150 - SCF_GUESS ATOMIC &END SCF &XC @@ -26,9 +30,9 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O 3.71590 2.5 2.5 - O 1.65536 3.37465 2.5 - N 2.5 2.5 2.5 + O 3.71590 2.5 2.5 + O 1.65536 3.37465 2.5 + N 2.5 2.5 2.5 &END COORD &KIND O BASIS_SET DZVP-GTH-PADE @@ -40,7 +44,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT NO2_lsd - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gpw-1/Ne_debug.inp b/tests/QS/regtest-gpw-1/Ne_debug.inp index 535f7c0003..2768473aa3 100644 --- a/tests/QS/regtest-gpw-1/Ne_debug.inp +++ b/tests/QS/regtest-gpw-1/Ne_debug.inp @@ -1,16 +1,17 @@ &GLOBAL - PROJECT Ne_DEBUG ! regtest for checking debug is working PRINT_LEVEL DEBUG - RUN_TYPE MD + PROJECT Ne_DEBUG + RUN_TYPE MD &END GLOBAL + &MOTION - &MD + &MD + ENSEMBLE NVE STEPS 1 TIMESTEP 0.5 - ENSEMBLE NVE - &END -&END + &END MD +&END MOTION &FORCE_EVAL METHOD Quickstep @@ -32,20 +33,20 @@ &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &GRID_INFORMATION ON + &END GRID_INFORMATION + &END PRINT &SUBSYS &CELL ABC 8.0 8.0 8.0 &END CELL &COORD - Ne 0.000000 0.000000 0.000000 + Ne 0.000000 0.000000 0.000000 &END COORD &KIND Ne BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q8 &END KIND &END SUBSYS - &PRINT - &GRID_INFORMATION ON - &END - &END &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-1/core_pp_1.inp b/tests/QS/regtest-gpw-1/core_pp_1.inp index 15e9b0f4dd..210a540c09 100644 --- a/tests/QS/regtest-gpw-1/core_pp_1.inp +++ b/tests/QS/regtest-gpw-1/core_pp_1.inp @@ -1,8 +1,9 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT core_pp_1 RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -12,8 +13,8 @@ CUTOFF 200 &END MGRID &QS - EPS_DEFAULT 1.0E-8 CORE_PPL GRID + EPS_DEFAULT 1.0E-8 &END QS &SCF EPS_SCF 1.0E-5 @@ -31,9 +32,9 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZV-GTH-PADE diff --git a/tests/QS/regtest-gpw-1/core_pp_2.inp b/tests/QS/regtest-gpw-1/core_pp_2.inp index c80fdffd13..c14aa9bc38 100644 --- a/tests/QS/regtest-gpw-1/core_pp_2.inp +++ b/tests/QS/regtest-gpw-1/core_pp_2.inp @@ -1,21 +1,22 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT core_pp_2 RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL - LSD CHARGE 1 + LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID &QS - EPS_DEFAULT 1.0E-8 CORE_PPL GRID + EPS_DEFAULT 1.0E-8 &END QS &SCF EPS_SCF 1.0E-5 @@ -33,9 +34,9 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZV-GTH-PADE diff --git a/tests/QS/regtest-gpw-1/ghost_md.inp b/tests/QS/regtest-gpw-1/ghost_md.inp index b027841c09..df7cfa055c 100644 --- a/tests/QS/regtest-gpw-1/ghost_md.inp +++ b/tests/QS/regtest-gpw-1/ghost_md.inp @@ -1,16 +1,16 @@ # test MD of nothing (that is ghost atom only) &GLOBAL - PROJECT test - RUN_TYPE MD PRINT_LEVEL MEDIUM + PROJECT test + RUN_TYPE MD &END GLOBAL &MOTION &MD - TIMESTEP 0.5 STEPS 3 - &END -&END + TIMESTEP 0.5 + &END MD +&END MOTION &FORCE_EVAL METHOD Quickstep @@ -18,11 +18,11 @@ BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS &SCF - SCF_GUESS ATOMIC - MAX_SCF 31 - EPS_SCF 1.0E-6 - &OT - &END OT + EPS_SCF 1.0E-6 + MAX_SCF 31 + SCF_GUESS ATOMIC + &OT + &END OT &END SCF &XC &XC_FUNCTIONAL PADE @@ -34,12 +34,12 @@ ABC 8.0 8.0 8.0 &END CELL &COORD - H 4.0 4.0 4.0 + H 4.0 4.0 4.0 &END COORD &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE-q1 GHOST + POTENTIAL GTH-PBE-q1 &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-1/h2.t1.inp b/tests/QS/regtest-gpw-1/h2.t1.inp index f29805cf18..653e5f1777 100644 --- a/tests/QS/regtest-gpw-1/h2.t1.inp +++ b/tests/QS/regtest-gpw-1/h2.t1.inp @@ -1,40 +1,41 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT test1 + RUN_TYPE GEO_OPT +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME DUMMY_POTENTIAL - &MGRID - CUTOFF 200 - &END MGRID + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME DUMMY_POTENTIAL + &MGRID + CUTOFF 200 + &END MGRID &QS METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC MAX_SCF 20 + SCF_GUESS ATOMIC &END SCF - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &END DFT - &SUBSYS - &CELL - ABC 6.000000 6.000000 6.000000 - PERIODIC NONE - &END CELL - &COORD + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 6.000000 6.000000 6.000000 + PERIODIC NONE + &END CELL + &COORD H 0.0 0.0 0.0 H 0.0 0.72 0.00 - &END COORD - &KIND H - BASIS_SET aug-QZV3P-GTH - POTENTIAL GTH-pot1 - &END KIND + &END COORD + &KIND H + BASIS_SET aug-QZV3P-GTH + POTENTIAL GTH-pot1 + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT test1 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gpw-1/h2.t2.inp b/tests/QS/regtest-gpw-1/h2.t2.inp index 8bc0c8c1a6..b53e17f712 100644 --- a/tests/QS/regtest-gpw-1/h2.t2.inp +++ b/tests/QS/regtest-gpw-1/h2.t2.inp @@ -1,40 +1,41 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT test1 + RUN_TYPE GEO_OPT +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME DUMMY_POTENTIAL - &MGRID - CUTOFF 200 - &END MGRID + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME DUMMY_POTENTIAL + &MGRID + CUTOFF 200 + &END MGRID &QS METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC MAX_SCF 20 + SCF_GUESS ATOMIC &END SCF - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &END DFT - &SUBSYS - &CELL - ABC 6.000000 6.000000 6.000000 - PERIODIC NONE - &END CELL - &COORD + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 6.000000 6.000000 6.000000 + PERIODIC NONE + &END CELL + &COORD H 0.0 0.0 0.0 H 0.0 0.72 0.00 - &END COORD - &KIND H - BASIS_SET aug-QZV3P-GTH - POTENTIAL GTH-pot3 - &END KIND + &END COORD + &KIND H + BASIS_SET aug-QZV3P-GTH + POTENTIAL GTH-pot3 + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT test1 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gpw-1/h2o_dip_berry.inp b/tests/QS/regtest-gpw-1/h2o_dip_berry.inp index 38b703c2d3..c5fa4e8c52 100644 --- a/tests/QS/regtest-gpw-1/h2o_dip_berry.inp +++ b/tests/QS/regtest-gpw-1/h2o_dip_berry.inp @@ -1,8 +1,9 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT h2o_dip_berry RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD QS &DFT @@ -11,6 +12,14 @@ &MGRID CUTOFF 100 &END MGRID + &PRINT + &MOMENTS + MAX_MOMENT 1 + PERIODIC T + REFERENCE COAC + REF_POINT [angstrom] 2. 0. 0. + &END MOMENTS + &END PRINT &QS EPS_DEFAULT 1.0E-8 &END QS @@ -21,34 +30,26 @@ &OT MINIMIZER DIIS PRECONDITIONER FULL_ALL - &END + &END OT &PRINT &RESTART - FILENAME =RESTART - &END - &END + FILENAME =RESTART + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS - MAX_MOMENT 1 - PERIODIC T - REFERENCE COAC - REF_POINT [angstrom] 2. 0. 0. - &END MOMENTS - &END PRINT &END DFT &SUBSYS &CELL ABC 10.58 10.58 10.58 &END CELL &COORD - O 0.000000 0.000000 0.119040 - H 0.000000 0.768000 -0.476160 - H 0.000000 -0.768000 -0.476160 + O 0.000000 0.000000 0.119040 + H 0.000000 0.768000 -0.476160 + H 0.000000 -0.768000 -0.476160 &END COORD &KIND H BASIS_SET ORB DZVP-GTH diff --git a/tests/QS/regtest-gpw-1/h2o_dip_iso.inp b/tests/QS/regtest-gpw-1/h2o_dip_iso.inp index ea6d4814fe..70181ea032 100644 --- a/tests/QS/regtest-gpw-1/h2o_dip_iso.inp +++ b/tests/QS/regtest-gpw-1/h2o_dip_iso.inp @@ -1,8 +1,9 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT h2o_dip_iso RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD QS &DFT @@ -11,6 +12,14 @@ &MGRID CUTOFF 100 &END MGRID + &PRINT + &MOMENTS + MAX_MOMENT 4 + PERIODIC F + REFERENCE USER_DEFINED + REF_POINT [angstrom] 2. 0. 0. + &END MOMENTS + &END PRINT &QS EPS_DEFAULT 1.0E-8 &END QS @@ -21,34 +30,26 @@ &OT MINIMIZER DIIS PRECONDITIONER FULL_ALL - &END + &END OT &PRINT &RESTART - FILENAME =RESTART - &END - &END + FILENAME =RESTART + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS - MAX_MOMENT 4 - PERIODIC F - REFERENCE USER_DEFINED - REF_POINT [angstrom] 2. 0. 0. - &END MOMENTS - &END PRINT &END DFT &SUBSYS &CELL ABC 10.58 10.58 10.58 &END CELL &COORD - O 0.000000 0.000000 0.119040 - H 0.000000 0.768000 -0.476160 - H 0.000000 -0.768000 -0.476160 + O 0.000000 0.000000 0.119040 + H 0.000000 0.768000 -0.476160 + H 0.000000 -0.768000 -0.476160 &END COORD &KIND H BASIS_SET ORB DZVP-GTH diff --git a/tests/QS/regtest-gpw-1/h2q.inp b/tests/QS/regtest-gpw-1/h2q.inp index 22b0e307d1..eb6435ab35 100644 --- a/tests/QS/regtest-gpw-1/h2q.inp +++ b/tests/QS/regtest-gpw-1/h2q.inp @@ -1,11 +1,17 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT test1 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_SET_TEST - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 100 - &END MGRID + BASIS_SET_FILE_NAME BASIS_SET_TEST + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 100 + &END MGRID &QS METHOD GPW &END QS @@ -14,28 +20,23 @@ MAX_SCF 2 SCF_GUESS ATOMIC &END SCF - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &END DFT - &SUBSYS - &CELL - ABC 6.000000 6.000000 6.000000 - PERIODIC NONE - &END CELL - &COORD + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 6.000000 6.000000 6.000000 + PERIODIC NONE + &END CELL + &COORD H 0.0 0.0 0.0 H 0.0 0.72 0.00 - &END COORD - &KIND H - BASIS_SET TEST-GTH-PADE-q-q-q1 - POTENTIAL GTH-PADE-q1 - &END KIND + &END COORD + &KIND H + BASIS_SET TEST-GTH-PADE-q-q-q1 + POTENTIAL GTH-PADE-q1 + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT test1 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gpw-1/h4.t1.inp b/tests/QS/regtest-gpw-1/h4.t1.inp index e346552d7e..d1e67034e2 100644 --- a/tests/QS/regtest-gpw-1/h4.t1.inp +++ b/tests/QS/regtest-gpw-1/h4.t1.inp @@ -1,11 +1,17 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT test1 + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME DUMMY_POTENTIAL - &MGRID - CUTOFF 200 - &END MGRID + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME DUMMY_POTENTIAL + &MGRID + CUTOFF 200 + &END MGRID &QS METHOD GPW &END QS @@ -14,30 +20,25 @@ MAX_SCF 1 SCF_GUESS ATOMIC &END SCF - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &END DFT - &SUBSYS - &CELL - ABC 6.000000 6.000000 6.000000 - PERIODIC NONE - &END CELL - &COORD + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 6.000000 6.000000 6.000000 + PERIODIC NONE + &END CELL + &COORD H 0.0 0.0 0.0 H 0.0 0.72 0.00 H 0.1 0.0 0.8 H 0.1 0.72 0.80 - &END COORD - &KIND H - BASIS_SET aug-QZV3P-GTH - POTENTIAL GTH-pot1 - &END KIND + &END COORD + &KIND H + BASIS_SET aug-QZV3P-GTH + POTENTIAL GTH-pot1 + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT test1 - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gpw-1/h4.t2.inp b/tests/QS/regtest-gpw-1/h4.t2.inp index 14eef09e28..72c34acef5 100644 --- a/tests/QS/regtest-gpw-1/h4.t2.inp +++ b/tests/QS/regtest-gpw-1/h4.t2.inp @@ -1,11 +1,17 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT test1 + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME DUMMY_POTENTIAL - &MGRID - CUTOFF 200 - &END MGRID + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME DUMMY_POTENTIAL + &MGRID + CUTOFF 200 + &END MGRID &QS METHOD GPW &END QS @@ -14,30 +20,25 @@ MAX_SCF 2 SCF_GUESS ATOMIC &END SCF - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &END DFT - &SUBSYS - &CELL - ABC 6.000000 6.000000 6.000000 - PERIODIC NONE - &END CELL - &COORD + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 6.000000 6.000000 6.000000 + PERIODIC NONE + &END CELL + &COORD H 0.0 0.0 0.0 H 0.0 0.72 0.00 H 0.1 0.0 0.8 H 0.1 0.72 0.80 - &END COORD - &KIND H - BASIS_SET aug-QZV3P-GTH - POTENTIAL GTH-pot2 - &END KIND + &END COORD + &KIND H + BASIS_SET aug-QZV3P-GTH + POTENTIAL GTH-pot2 + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT test1 - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gpw-1/h4.t3.inp b/tests/QS/regtest-gpw-1/h4.t3.inp index 8bd90df04f..0d2e793370 100644 --- a/tests/QS/regtest-gpw-1/h4.t3.inp +++ b/tests/QS/regtest-gpw-1/h4.t3.inp @@ -1,11 +1,17 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT test1 + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME DUMMY_POTENTIAL - &MGRID - CUTOFF 200 - &END MGRID + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME DUMMY_POTENTIAL + &MGRID + CUTOFF 200 + &END MGRID &QS METHOD GPW &END QS @@ -14,30 +20,25 @@ MAX_SCF 2 SCF_GUESS ATOMIC &END SCF - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &END DFT - &SUBSYS - &CELL - ABC 6.000000 6.000000 6.000000 - PERIODIC NONE - &END CELL - &COORD + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 6.000000 6.000000 6.000000 + PERIODIC NONE + &END CELL + &COORD H 0.0 0.0 0.0 H 0.0 0.72 0.00 H 0.1 0.0 0.8 H 0.1 0.72 0.80 - &END COORD - &KIND H - BASIS_SET aug-QZV3P-GTH - POTENTIAL GTH-pot3 - &END KIND + &END COORD + &KIND H + BASIS_SET aug-QZV3P-GTH + POTENTIAL GTH-pot3 + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT test1 - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gpw-1/h4.t4.inp b/tests/QS/regtest-gpw-1/h4.t4.inp index 41bfa81a16..b6fdc27518 100644 --- a/tests/QS/regtest-gpw-1/h4.t4.inp +++ b/tests/QS/regtest-gpw-1/h4.t4.inp @@ -1,11 +1,17 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT test1 + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME DUMMY_POTENTIAL - &MGRID - CUTOFF 200 - &END MGRID + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME DUMMY_POTENTIAL + &MGRID + CUTOFF 200 + &END MGRID &QS METHOD GPW &END QS @@ -14,30 +20,25 @@ MAX_SCF 2 SCF_GUESS ATOMIC &END SCF - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &END DFT - &SUBSYS - &CELL - ABC 6.000000 6.000000 6.000000 - PERIODIC NONE - &END CELL - &COORD + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 6.000000 6.000000 6.000000 + PERIODIC NONE + &END CELL + &COORD H 0.0 0.0 0.0 H 0.0 0.72 0.00 H 0.1 0.0 0.8 H 0.1 0.72 0.80 - &END COORD - &KIND H - BASIS_SET aug-QZV3P-GTH - POTENTIAL GTH-pot4 - &END KIND + &END COORD + &KIND H + BASIS_SET aug-QZV3P-GTH + POTENTIAL GTH-pot4 + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT test1 - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gpw-1/h4.t5.inp b/tests/QS/regtest-gpw-1/h4.t5.inp index c38c7007e7..220168e4ef 100644 --- a/tests/QS/regtest-gpw-1/h4.t5.inp +++ b/tests/QS/regtest-gpw-1/h4.t5.inp @@ -1,11 +1,17 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT test1 + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME DUMMY_POTENTIAL - &MGRID - CUTOFF 200 - &END MGRID + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME DUMMY_POTENTIAL + &MGRID + CUTOFF 200 + &END MGRID &QS METHOD GPW &END QS @@ -14,30 +20,25 @@ MAX_SCF 1 SCF_GUESS ATOMIC &END SCF - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &END DFT - &SUBSYS - &CELL - ABC 6.000000 6.000000 6.000000 - PERIODIC NONE - &END CELL - &COORD + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 6.000000 6.000000 6.000000 + PERIODIC NONE + &END CELL + &COORD H 0.0 0.0 0.0 H 0.0 0.72 0.00 H 0.1 0.0 0.8 H 0.1 0.72 0.80 - &END COORD - &KIND H - BASIS_SET aug-QZV3P-GTH - POTENTIAL GTH-pot5 - &END KIND + &END COORD + &KIND H + BASIS_SET aug-QZV3P-GTH + POTENTIAL GTH-pot5 + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT test1 - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gpw-1/hf.inp b/tests/QS/regtest-gpw-1/hf.inp index 5509f23661..cc083727c5 100644 --- a/tests/QS/regtest-gpw-1/hf.inp +++ b/tests/QS/regtest-gpw-1/hf.inp @@ -1,12 +1,16 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT HF + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - - UKS - MULTIPLICITY 7 - BASIS_SET_FILE_NAME BASIS_SET + MULTIPLICITY 7 POTENTIAL_FILE_NAME POTENTIAL + UKS &MGRID CUTOFF 100 &END MGRID @@ -19,9 +23,9 @@ MAX_SCF 1 SCF_GUESS ATOMIC &OT - MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE_INVERSE - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &END SCF &XC &XC_FUNCTIONAL Pade @@ -33,22 +37,17 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - H 1.0 0.0 0.0 - F 0.0 0.0 0.0 + H 1.0 0.0 0.0 + F 0.0 0.0 0.0 &END COORD &KIND F - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q7 -# MAGNETIZATION 0.5 - &END + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q7 + # MAGNETIZATION 0.5 + &END KIND &KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 - &END + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT HF - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gpw-1/moldip_voronoi.inp b/tests/QS/regtest-gpw-1/moldip_voronoi.inp index c11770a081..1b9e47031d 100644 --- a/tests/QS/regtest-gpw-1/moldip_voronoi.inp +++ b/tests/QS/regtest-gpw-1/moldip_voronoi.inp @@ -1,8 +1,9 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT moldip RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD QS &DFT @@ -11,6 +12,17 @@ &MGRID CUTOFF 150 &END MGRID + &PRINT + &MOMENTS + MAX_MOMENT 1 + PERIODIC F + REFERENCE USER_DEFINED + REF_POINT [angstrom] 2. 0. 0. + &END MOMENTS + &VORONOI + MOLECULAR_PROPERTIES + &END VORONOI + &END PRINT &QS EPS_DEFAULT 1.0E-8 &END QS @@ -20,34 +32,23 @@ &OT MINIMIZER DIIS PRECONDITIONER FULL_ALL - &END + &END OT &END SCF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS - MAX_MOMENT 1 - PERIODIC F - REFERENCE USER_DEFINED - REF_POINT [angstrom] 2. 0. 0. - &END MOMENTS - &VORONOI - MOLECULAR_PROPERTIES - &END - &END PRINT &END DFT &SUBSYS &CELL ABC 10.58 10.58 10.58 &END CELL &COORD - O 0.000000 0.000000 0.119040 H2O - H 0.000000 0.768000 -0.476160 H2O - H 0.000000 -0.768000 -0.476160 H2O - H 4.000000 0.000000 0.000000 HF - F 5.050000 0.000000 0.000000 HF + O 0.000000 0.000000 0.119040 H2O + H 0.000000 0.768000 -0.476160 H2O + H 0.000000 -0.768000 -0.476160 H2O + H 4.000000 0.000000 0.000000 HF + F 5.050000 0.000000 0.000000 HF &END COORD &KIND H BASIS_SET ORB DZVP-GTH diff --git a/tests/QS/regtest-gpw-1/pyridine.inp b/tests/QS/regtest-gpw-1/pyridine.inp index 5012ae6100..c8009c5dd7 100644 --- a/tests/QS/regtest-gpw-1/pyridine.inp +++ b/tests/QS/regtest-gpw-1/pyridine.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT pyridine +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -25,20 +30,20 @@ ABC 10.0 13.0 9.0 &END CELL &COORD - N 0.000000 0.000000 1.412741 PYRI - C 0.000000 0.000000 -1.379003 PYRI - C 0.000000 1.138967 0.719513 PYRI - C 0.000000 -1.138967 0.719513 PYRI - C 0.000000 1.193378 -0.669793 PYRI - C 0.000000 -1.193378 -0.669793 PYRI - H 0.000000 0.000000 -2.461129 PYRI - H 0.000000 2.053434 1.302620 PYRI - H 0.000000 -2.053434 1.302620 PYRI - H 0.000000 2.148072 -1.177959 PYRI - H 0.000000 -2.148072 -1.177959 PYRI - O 4.000000 0.000000 -0.065587 H2O - H 4.000000 -0.757136 0.520545 H2O - H 4.000000 0.757136 0.520545 H2O + N 0.000000 0.000000 1.412741 PYRI + C 0.000000 0.000000 -1.379003 PYRI + C 0.000000 1.138967 0.719513 PYRI + C 0.000000 -1.138967 0.719513 PYRI + C 0.000000 1.193378 -0.669793 PYRI + C 0.000000 -1.193378 -0.669793 PYRI + H 0.000000 0.000000 -2.461129 PYRI + H 0.000000 2.053434 1.302620 PYRI + H 0.000000 -2.053434 1.302620 PYRI + H 0.000000 2.148072 -1.177959 PYRI + H 0.000000 -2.148072 -1.177959 PYRI + O 4.000000 0.000000 -0.065587 H2O + H 4.000000 -0.757136 0.520545 H2O + H 4.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -58,7 +63,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT pyridine - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gpw-1/vdW_PP_GRIMME.inp b/tests/QS/regtest-gpw-1/vdW_PP_GRIMME.inp index af040c485c..5d11558e62 100644 --- a/tests/QS/regtest-gpw-1/vdW_PP_GRIMME.inp +++ b/tests/QS/regtest-gpw-1/vdW_PP_GRIMME.inp @@ -1,20 +1,17 @@ &GLOBAL - PROJECT vdW_PP_GRIMME PRINT_LEVEL MEDIUM + PROJECT vdW_PP_GRIMME RUN_TYPE ENERGY_FORCE &END GLOBAL + &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID - NGRIDS 1 CUTOFF 100 + NGRIDS 1 &END MGRID &QS METHOD GPW @@ -26,41 +23,45 @@ SCF_GUESS ATOMIC &END SCF &XC + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL PAIR_POTENTIAL + &PAIR_POTENTIAL + REFERENCE_FUNCTIONAL PBE + TYPE DFTD2 + &END PAIR_POTENTIAL + &END VDW_POTENTIAL &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL PAIR_POTENTIAL - &PAIR_POTENTIAL - TYPE DFTD2 - REFERENCE_FUNCTIONAL PBE - &END PAIR_POTENTIAL - &END vdW_POTENTIAL &END XC &END DFT + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL ABC 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - C 7.499969 9.250001 7.500000 - C 7.499969 5.750001 7.500000 - H 8.205969 8.887002 6.753000 - H 6.499969 8.887002 7.262000 - H 7.793968 8.887002 8.485001 - H 7.499969 10.340001 7.500000 - H 7.199968 6.113001 6.517000 - H 8.501968 6.113001 7.731000 - H 6.798969 6.113001 8.252001 - H 7.499969 4.660001 7.500000 + C 7.499969 9.250001 7.500000 + C 7.499969 5.750001 7.500000 + H 8.205969 8.887002 6.753000 + H 6.499969 8.887002 7.262000 + H 7.793968 8.887002 8.485001 + H 7.499969 10.340001 7.500000 + H 7.199968 6.113001 6.517000 + H 8.501968 6.113001 7.731000 + H 6.798969 6.113001 8.252001 + H 7.499969 4.660001 7.500000 &END COORD &KIND H BASIS_SET DZV-GTH POTENTIAL GTH-PBE-q1 - &END + &END KIND &KIND C BASIS_SET DZVP-GTH POTENTIAL GTH-PBE-q4 - &END + &END KIND &END SUBSYS -&END +&END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-1/vdW_PP_GRIMME_p1.inp b/tests/QS/regtest-gpw-1/vdW_PP_GRIMME_p1.inp index ee4ffff629..c903d22428 100644 --- a/tests/QS/regtest-gpw-1/vdW_PP_GRIMME_p1.inp +++ b/tests/QS/regtest-gpw-1/vdW_PP_GRIMME_p1.inp @@ -1,55 +1,56 @@ &GLOBAL - PROJECT vdW_PP_GRIMME_p1 PRINT_LEVEL MEDIUM + PROJECT vdW_PP_GRIMME_p1 RUN_TYPE ENERGY_FORCE &END GLOBAL + &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID - NGRIDS 1 CUTOFF 100 + NGRIDS 1 &END MGRID &QS METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - MAX_SCF 2 EPS_SCF 1.0e-0 + MAX_SCF 2 + SCF_GUESS ATOMIC &END SCF &XC + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL PAIR_POTENTIAL + &PAIR_POTENTIAL + SCALING 1.0e0 + TYPE DFTD2 + &END PAIR_POTENTIAL + &END VDW_POTENTIAL &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL PAIR_POTENTIAL - &PAIR_POTENTIAL - TYPE DFTD2 - SCALING 1.0e0 - &END PAIR_POTENTIAL - &END vdW_POTENTIAL &END XC &END DFT + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL ABC 3.0 3.0 3.0 MULTIPLE_UNIT_CELL 1 1 1 - &END - &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 - &END + &END CELL &COORD - Ne 0.0 0.0 0.0 + Ne 0.0 0.0 0.0 &END COORD &KIND Ne BASIS_SET SZV-GTH POTENTIAL GTH-PADE-q8 - &END + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &END TOPOLOGY &END SUBSYS -&END +&END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-1/vdW_PP_GRIMME_p2.inp b/tests/QS/regtest-gpw-1/vdW_PP_GRIMME_p2.inp index b61536ee64..02e04ad106 100644 --- a/tests/QS/regtest-gpw-1/vdW_PP_GRIMME_p2.inp +++ b/tests/QS/regtest-gpw-1/vdW_PP_GRIMME_p2.inp @@ -1,55 +1,56 @@ &GLOBAL - PROJECT vdW_PP_GRIMME_p2 PRINT_LEVEL MEDIUM + PROJECT vdW_PP_GRIMME_p2 RUN_TYPE ENERGY_FORCE &END GLOBAL + &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID - NGRIDS 1 CUTOFF 100 + NGRIDS 1 &END MGRID &QS METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - MAX_SCF 2 EPS_SCF 1.0e-0 + MAX_SCF 2 + SCF_GUESS ATOMIC &END SCF &XC + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL PAIR_POTENTIAL + &PAIR_POTENTIAL + SCALING 1.0e0 + TYPE DFTD2 + &END PAIR_POTENTIAL + &END VDW_POTENTIAL &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL PAIR_POTENTIAL - &PAIR_POTENTIAL - TYPE DFTD2 - SCALING 1.0e0 - &END PAIR_POTENTIAL - &END vdW_POTENTIAL &END XC &END DFT + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL ABC 3.0 3.0 3.0 MULTIPLE_UNIT_CELL 3 3 3 - &END - &TOPOLOGY - MULTIPLE_UNIT_CELL 3 3 3 - &END + &END CELL &COORD - Ne 0.0 0.0 0.0 + Ne 0.0 0.0 0.0 &END COORD &KIND Ne BASIS_SET SZV-GTH POTENTIAL GTH-PADE-q8 - &END + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 3 3 3 + &END TOPOLOGY &END SUBSYS -&END +&END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-2-1/Ar-12.inp b/tests/QS/regtest-gpw-2-1/Ar-12.inp index 35c66875d7..4c948c85a1 100644 --- a/tests/QS/regtest-gpw-2-1/Ar-12.inp +++ b/tests/QS/regtest-gpw-2-1/Ar-12.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT Ar-12 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -16,7 +21,6 @@ EPS_SCF 1.0E-6 MAX_DIIS 4 MAX_SCF 20 - SCF_GUESS atomic &END SCF &XC @@ -32,7 +36,7 @@ ABC 4.0 5.0 6.0 &END CELL &COORD - Ar 0.000000 0.000000 0.000000 + Ar 0.000000 0.000000 0.000000 &END COORD &KIND Ar BASIS_SET DZVP-GTH-BLYP @@ -40,7 +44,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Ar-12 - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gpw-2-1/Ar-13.inp b/tests/QS/regtest-gpw-2-1/Ar-13.inp index 1b895db867..7a42fea417 100644 --- a/tests/QS/regtest-gpw-2-1/Ar-13.inp +++ b/tests/QS/regtest-gpw-2-1/Ar-13.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT Ar-13 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -16,7 +21,6 @@ EPS_SCF 1.0E-6 MAX_DIIS 4 MAX_SCF 20 - SCF_GUESS atomic &END SCF &XC @@ -29,7 +33,7 @@ ABC 4.0 5.0 6.0 &END CELL &COORD - Ar 0.000000 0.000000 0.000000 + Ar 0.000000 0.000000 0.000000 &END COORD &KIND Ar BASIS_SET DZVP-GTH-BLYP @@ -37,7 +41,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Ar-13 - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gpw-2-1/H2-vib.inp b/tests/QS/regtest-gpw-2-1/H2-vib.inp index 33018363bb..77a88b940f 100644 --- a/tests/QS/regtest-gpw-2-1/H2-vib.inp +++ b/tests/QS/regtest-gpw-2-1/H2-vib.inp @@ -1,3 +1,14 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2-vib + # RUN_TYPE GEO_OPT + RUN_TYPE VIBRATIONAL_ANALYSIS +&END GLOBAL + +&VIBRATIONAL_ANALYSIS + DX 0.01 +&END VIBRATIONAL_ANALYSIS + &FORCE_EVAL METHOD Quickstep &DFT @@ -22,10 +33,10 @@ &CELL ABC 4.0 4.0 4.0 &END CELL -# Optimized geometry + # Optimized geometry &COORD - H 0.0022991020 -0.3925186128 0.4957643536 - H 0.0024731120 0.4014984823 0.4968605045 + H 0.0022991020 -0.3925186128 0.4957643536 + H 0.0024731120 0.4014984823 0.4968605045 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -33,12 +44,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2-vib -# RUN_TYPE GEO_OPT - RUN_TYPE VIBRATIONAL_ANALYSIS - PRINT_LEVEL MEDIUM -&END GLOBAL -&VIBRATIONAL_ANALYSIS - DX 0.01 -&END diff --git a/tests/QS/regtest-gpw-2-1/H2-vib_tc.inp b/tests/QS/regtest-gpw-2-1/H2-vib_tc.inp index 8a0b204edc..dd69c78949 100644 --- a/tests/QS/regtest-gpw-2-1/H2-vib_tc.inp +++ b/tests/QS/regtest-gpw-2-1/H2-vib_tc.inp @@ -1,3 +1,17 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2-vib + # RUN_TYPE GEO_OPT + RUN_TYPE VIBRATIONAL_ANALYSIS +&END GLOBAL + +&VIBRATIONAL_ANALYSIS + DX 0.01 + THERMOCHEMISTRY + # TC_TEMPERATURE [K_temp] 300. + # TC_TEMPERATURE [K] 300. +&END VIBRATIONAL_ANALYSIS + &FORCE_EVAL METHOD Quickstep &DFT @@ -22,10 +36,10 @@ &CELL ABC 4.0 4.0 4.0 &END CELL -# Optimized geometry + # Optimized geometry &COORD - H 0.0022991020 -0.3925186128 0.4957643536 - H 0.0024731120 0.4014984823 0.4968605045 + H 0.0022991020 -0.3925186128 0.4957643536 + H 0.0024731120 0.4014984823 0.4968605045 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -33,15 +47,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2-vib -# RUN_TYPE GEO_OPT - RUN_TYPE VIBRATIONAL_ANALYSIS - PRINT_LEVEL MEDIUM -&END GLOBAL -&VIBRATIONAL_ANALYSIS - DX 0.01 - THERMOCHEMISTRY -# TC_TEMPERATURE [K_temp] 300. -# TC_TEMPERATURE [K] 300. -&END diff --git a/tests/QS/regtest-gpw-2-1/H2O-2.inp b/tests/QS/regtest-gpw-2-1/H2O-2.inp index 278314f3ad..d0ddd3edd9 100644 --- a/tests/QS/regtest-gpw-2-1/H2O-2.inp +++ b/tests/QS/regtest-gpw-2-1/H2O-2.inp @@ -1,3 +1,26 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-2 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVT + STEPS 3 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON 100.0 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -23,9 +46,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -37,24 +60,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-2 - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 3 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 100.0 - MTS 2 - &END NOSE - &END - &END MD -&END MOTION diff --git a/tests/QS/regtest-gpw-2-1/H2O-3.inp b/tests/QS/regtest-gpw-2-1/H2O-3.inp index 99062da35a..4685b2a751 100644 --- a/tests/QS/regtest-gpw-2-1/H2O-3.inp +++ b/tests/QS/regtest-gpw-2-1/H2O-3.inp @@ -1,3 +1,27 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-3 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVT + STEPS 3 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &THERMOSTAT + REGION MASSIVE + &NOSE + LENGTH 3 + MTS 2 + TIMECON 100.0 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -23,9 +47,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -37,25 +61,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-3 - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 3 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &THERMOSTAT - REGION MASSIVE - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 100.0 - MTS 2 - &END NOSE - &END - &END MD -&END MOTION diff --git a/tests/QS/regtest-gpw-2-1/H2O-4.inp b/tests/QS/regtest-gpw-2-1/H2O-4.inp index f0df21ffb0..c7094fd177 100644 --- a/tests/QS/regtest-gpw-2-1/H2O-4.inp +++ b/tests/QS/regtest-gpw-2-1/H2O-4.inp @@ -1,3 +1,27 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-4 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVT + STEPS 3 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &THERMOSTAT + REGION MOLECULE + &NOSE + LENGTH 3 + MTS 2 + TIMECON 100.0 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -23,9 +47,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -37,25 +61,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-4 - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 3 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &THERMOSTAT - REGION MOLECULE - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 100.0 - MTS 2 - &END NOSE - &END - &END MD -&END MOTION diff --git a/tests/QS/regtest-gpw-2-1/N2_raman.inp b/tests/QS/regtest-gpw-2-1/N2_raman.inp index d3dbfdba8f..7f3386f3ae 100644 --- a/tests/QS/regtest-gpw-2-1/N2_raman.inp +++ b/tests/QS/regtest-gpw-2-1/N2_raman.inp @@ -1,90 +1,87 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT N2 + RUN_TYPE VIBRATIONAL_ANALYSIS +&END GLOBAL + +&VIBRATIONAL_ANALYSIS + DX 0.0005 + INTENSITIES .TRUE. + NPROC_REP 4 +&END VIBRATIONAL_ANALYSIS + &FORCE_EVAL METHOD Quickstep &DFT + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON MT + &END POISSON + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS - METHOD GPW - EPS_DEFAULT 1.0E-10 EPSFIT 1.0E-06 + EPS_DEFAULT 1.0E-10 + METHOD GPW &END QS &SCF + EPS_SCF 1.0E-5 + MAX_SCF 20 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - MAX_SCF 5 - EPS_SCF 1.0E-5 - &END - MAX_SCF 20 - EPS_SCF 1.0E-5 + EPS_SCF 1.0E-5 + MAX_SCF 5 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &POISSON - PERIODIC NONE - POISSON MT - &END POISSON - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END MGRID &END DFT &PROPERTIES - &LINRES + &LINRES EPS 1.0E-06 MAX_ITER 50 PRECONDITIONER full_single_inverse &POLAR on - DO_RAMAN - PERIODIC_DIPOLE_OPERATOR F - &PRINT - &POLAR_MATRIX on - &END POLAR_MATRIX - &END PRINT + DO_RAMAN + PERIODIC_DIPOLE_OPERATOR F + &PRINT + &POLAR_MATRIX on + &END POLAR_MATRIX + &END PRINT &END POLAR - &END LINRES + &END LINRES &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 5.0 5.0 5.0 PERIODIC NONE - &END + &END CELL &COORD - N 0.000000 0.000000 0.544742 - N 0.000000 0.000000 -0.544742 + N 0.000000 0.000000 0.544742 + N 0.000000 0.000000 -0.544742 &END COORD + &KIND N + BASIS_SET DZVP-GTH-PADE + MASS 14.00307 + POTENTIAL GTH-PADE-q5 + &END KIND &TOPOLOGY &CENTER_COORDINATES &END CENTER_COORDINATES &END TOPOLOGY - &KIND N - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q5 - MASS 14.00307 - &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL MEDIUM - PROJECT N2 - RUN_TYPE VIBRATIONAL_ANALYSIS -&END GLOBAL -&VIBRATIONAL_ANALYSIS - INTENSITIES .TRUE. - DX 0.0005 - NPROC_REP 4 -&END - - - - - diff --git a/tests/QS/regtest-gpw-2-1/ZrO.inp b/tests/QS/regtest-gpw-2-1/ZrO.inp index 4ab611c621..aa9ed105ee 100644 --- a/tests/QS/regtest-gpw-2-1/ZrO.inp +++ b/tests/QS/regtest-gpw-2-1/ZrO.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT ZrO +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -11,11 +16,11 @@ &SCF IGNORE_CONVERGENCE_FAILURE MAX_SCF 1 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.2 - &END SCF_GUESS atomic + &MIXING + ALPHA 0.2 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &XC &XC_FUNCTIONAL Pade @@ -27,8 +32,8 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 1.720000 - Zr 0.000000 0.000000 0.000000 + O 0.000000 0.000000 1.720000 + Zr 0.000000 0.000000 0.000000 &END COORD &KIND O BASIS_SET DZVP-GTH-PADE @@ -40,7 +45,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ZrO - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gpw-2-2/H2O-meta.inp b/tests/QS/regtest-gpw-2-2/H2O-meta.inp index 7bd74aaa54..bc0d550b23 100644 --- a/tests/QS/regtest-gpw-2-2/H2O-meta.inp +++ b/tests/QS/regtest-gpw-2-2/H2O-meta.inp @@ -1,3 +1,46 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-meta + RUN_TYPE MD +&END GLOBAL + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS + LAGRANGE + NT_HILLS 3 + WW 1.0e-3 + &METAVAR + COLVAR 1 + LAMBDA 0.1 + MASS 10.0 + SCALE 0.02 + &END METAVAR + &METAVAR + COLVAR 2 + LAMBDA 0.1 + MASS 10.0 + SCALE 0.02 + &END METAVAR + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVT + STEPS 9 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON 100.0 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -20,10 +63,24 @@ &CELL ABC 5.0 5.0 5.0 &END CELL + &COLVAR + &COORDINATION + ATOMS_FROM 1 + ATOMS_TO 2 3 + R_0 2.3 + &END COORDINATION + &END COLVAR + &COLVAR + &COORDINATION + ATOMS_FROM 2 + ATOMS_TO 3 + R_0 2.3 + &END COORDINATION + &END COLVAR &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -33,60 +90,5 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND - &COLVAR - &COORDINATION - ATOMS_FROM 1 - ATOMS_TO 2 3 - R_0 2.3 - &END COORDINATION - &END COLVAR - &COLVAR - &COORDINATION - ATOMS_FROM 2 - ATOMS_TO 3 - R_0 2.3 - &END COORDINATION - &END COLVAR &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-meta - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 9 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 100.0 - MTS 2 - &END NOSE - &END - &END MD - &FREE_ENERGY - &METADYN - DO_HILLS - LAGRANGE - NT_HILLS 3 - WW 1.0e-3 - &METAVAR - LAMBDA 0.1 - MASS 10.0 - SCALE 0.02 - COLVAR 1 - &END METAVAR - &METAVAR - LAMBDA 0.1 - MASS 10.0 - SCALE 0.02 - COLVAR 2 - &END METAVAR - &END METADYN - &END -&END MOTION diff --git a/tests/QS/regtest-gpw-2-2/H2O-meta_coord.inp b/tests/QS/regtest-gpw-2-2/H2O-meta_coord.inp index 975a169334..d7d90083ac 100644 --- a/tests/QS/regtest-gpw-2-2/H2O-meta_coord.inp +++ b/tests/QS/regtest-gpw-2-2/H2O-meta_coord.inp @@ -1,3 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-meta_coord + RUN_TYPE MD +&END GLOBAL + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS + NT_HILLS 2 + WW 1.0e-3 + &METAVAR + COLVAR 1 + SCALE 0.02 + &END METAVAR + &PRINT + &COLVAR + COMMON_ITERATION_LEVELS 3 + &END COLVAR + &HILLS + COMMON_ITERATION_LEVELS 3 + &END HILLS + &END PRINT + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON 100.0 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -20,10 +62,17 @@ &CELL ABC 5.0 5.0 5.0 &END CELL + &COLVAR + &COORDINATION + ATOMS_FROM 1 + ATOMS_TO 2 3 + R_0 2.3 + &END COORDINATION + &END COLVAR &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -33,52 +82,5 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND - &COLVAR - &COORDINATION - ATOMS_FROM 1 - ATOMS_TO 2 3 - R_0 2.3 - &END COORDINATION - &END COLVAR &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-meta_coord - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 100.0 - MTS 2 - &END NOSE - &END - &END MD - &FREE_ENERGY - &METADYN - DO_HILLS - NT_HILLS 2 - WW 1.0e-3 - &METAVAR - SCALE 0.02 - COLVAR 1 - &END METAVAR - &PRINT - &COLVAR - COMMON_ITERATION_LEVELS 3 - &END - &HILLS - COMMON_ITERATION_LEVELS 3 - &END - &END - &END METADYN - &END -&END MOTION diff --git a/tests/QS/regtest-gpw-2-2/H2O-meta_coord_1.inp b/tests/QS/regtest-gpw-2-2/H2O-meta_coord_1.inp index 340e1899ef..b96fb8e715 100644 --- a/tests/QS/regtest-gpw-2-2/H2O-meta_coord_1.inp +++ b/tests/QS/regtest-gpw-2-2/H2O-meta_coord_1.inp @@ -1,6 +1,54 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT HALF_1 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS + NT_HILLS 2 + WW 1.0e-3 + &METAVAR + COLVAR 1 + SCALE 0.02 + &END METAVAR + &PRINT + &COLVAR + COMMON_ITERATION_LEVELS 3 + &END COLVAR + &HILLS + COMMON_ITERATION_LEVELS 3 + &END HILLS + &END PRINT + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVT + STEPS 5 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON 100.0 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL @@ -17,15 +65,21 @@ &END XC_FUNCTIONAL &END XC &END DFT - &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL + &COLVAR + &COORDINATION + ATOMS_FROM 1 + ATOMS_TO 2 3 + R_0 2.3 + &END COORDINATION + &END COLVAR &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -35,62 +89,5 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND - &COLVAR - &COORDINATION - ATOMS_FROM 1 - ATOMS_TO 2 3 - R_0 2.3 - &END COORDINATION - &END COLVAR &END SUBSYS - &END FORCE_EVAL - -&GLOBAL - PROJECT HALF_1 - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL - -&MOTION - &MD - ENSEMBLE NVT - STEPS 5 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 100.0 - MTS 2 - &END NOSE - &END - &END MD - &FREE_ENERGY - &METADYN - DO_HILLS - NT_HILLS 2 - WW 1.0e-3 - &METAVAR - SCALE 0.02 - COLVAR 1 - &END METAVAR - &PRINT - &COLVAR - COMMON_ITERATION_LEVELS 3 - &END - &HILLS - COMMON_ITERATION_LEVELS 3 - &END - &END - &END METADYN - &END - &PRINT - &RESTART - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/QS/regtest-gpw-2-2/H2O-meta_coord_2.inp b/tests/QS/regtest-gpw-2-2/H2O-meta_coord_2.inp index 160d67a58b..3bbec86739 100644 --- a/tests/QS/regtest-gpw-2-2/H2O-meta_coord_2.inp +++ b/tests/QS/regtest-gpw-2-2/H2O-meta_coord_2.inp @@ -1,8 +1,52 @@ -#CPQA DEPENDS H2O-meta_coord_1.inp +&GLOBAL + PRINT_LEVEL LOW + PROJECT HALF_2 + RUN_TYPE MD +&END GLOBAL +&EXT_RESTART + RESTART_FILE_NAME HALF_1-1.restart +&END EXT_RESTART + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS + NT_HILLS 2 + WW 1.0e-3 + &METAVAR + COLVAR 1 + SCALE 0.02 + &END METAVAR + &PRINT + &COLVAR + COMMON_ITERATION_LEVELS 3 + &END COLVAR + &HILLS + COMMON_ITERATION_LEVELS 3 + &END HILLS + &END PRINT + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVT + STEPS 5 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON 100.0 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + +#CPQA DEPENDS H2O-meta_coord_1.inp &FORCE_EVAL METHOD Quickstep - &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL @@ -19,15 +63,21 @@ &END XC_FUNCTIONAL &END XC &END DFT - &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL + &COLVAR + &COORDINATION + ATOMS_FROM 1 + ATOMS_TO 2 3 + R_0 2.3 + &END COORDINATION + &END COLVAR &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -37,58 +87,5 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND - &COLVAR - &COORDINATION - ATOMS_FROM 1 - ATOMS_TO 2 3 - R_0 2.3 - &END COORDINATION - &END COLVAR &END SUBSYS - &END FORCE_EVAL - -&GLOBAL - PROJECT HALF_2 - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL - -&MOTION - &MD - ENSEMBLE NVT - STEPS 5 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 100.0 - MTS 2 - &END NOSE - &END - &END MD - &FREE_ENERGY - &METADYN - DO_HILLS - NT_HILLS 2 - WW 1.0e-3 - &METAVAR - SCALE 0.02 - COLVAR 1 - &END METAVAR - &PRINT - &COLVAR - COMMON_ITERATION_LEVELS 3 - &END - &HILLS - COMMON_ITERATION_LEVELS 3 - &END - &END - &END METADYN - &END -&END MOTION -&EXT_RESTART - RESTART_FILE_NAME HALF_1-1.restart -&END diff --git a/tests/QS/regtest-gpw-2-2/H2O-meta_kinds.inp b/tests/QS/regtest-gpw-2-2/H2O-meta_kinds.inp index 5abb800b8f..392b843d2d 100644 --- a/tests/QS/regtest-gpw-2-2/H2O-meta_kinds.inp +++ b/tests/QS/regtest-gpw-2-2/H2O-meta_kinds.inp @@ -1,3 +1,40 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-meta_kinds + RUN_TYPE MD +&END GLOBAL + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS + LAGRANGE + NT_HILLS 3 + WW 1.0e-3 + &METAVAR + COLVAR 1 + LAMBDA 0.1 + MASS 10.0 + SCALE 0.02 + &END METAVAR + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVT + STEPS 9 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON 100.0 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -20,10 +57,17 @@ &CELL ABC 5.0 5.0 5.0 &END CELL + &COLVAR + &COORDINATION + KINDS_FROM O + KINDS_TO H + R_0 2.3 + &END COORDINATION + &END COLVAR &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -33,47 +77,5 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND - &COLVAR - &COORDINATION - KINDS_FROM O - KINDS_TO H - R_0 2.3 - &END COORDINATION - &END COLVAR &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-meta_kinds - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 9 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 100.0 - MTS 2 - &END NOSE - &END - &END MD - &FREE_ENERGY - &METADYN - DO_HILLS - LAGRANGE - NT_HILLS 3 - WW 1.0e-3 - &METAVAR - LAMBDA 0.1 - MASS 10.0 - SCALE 0.02 - COLVAR 1 - &END METAVAR - &END METADYN - &END -&END MOTION diff --git a/tests/QS/regtest-gpw-2-2/H2O-meta_res0.inp b/tests/QS/regtest-gpw-2-2/H2O-meta_res0.inp index 150c720923..eaaf1696b9 100644 --- a/tests/QS/regtest-gpw-2-2/H2O-meta_res0.inp +++ b/tests/QS/regtest-gpw-2-2/H2O-meta_res0.inp @@ -1,6 +1,50 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_RES0 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS + NT_HILLS 1 + WW 1.0e-3 + &METAVAR + COLVAR 1 + SCALE 0.02 + &END METAVAR + &METAVAR + COLVAR 2 + SCALE 0.02 + &END METAVAR + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVT + STEPS 3 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON 100.0 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL @@ -17,15 +61,28 @@ &END XC_FUNCTIONAL &END XC &END DFT - &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL + &COLVAR + &COORDINATION + ATOMS_FROM 1 + ATOMS_TO 2 3 + R_0 2.3 + &END COORDINATION + &END COLVAR + &COLVAR + &COORDINATION + ATOMS_FROM 2 + ATOMS_TO 3 + R_0 2.3 + &END COORDINATION + &END COLVAR &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -35,65 +92,5 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND - &COLVAR - &COORDINATION - ATOMS_FROM 1 - ATOMS_TO 2 3 - R_0 2.3 - &END COORDINATION - &END COLVAR - &COLVAR - &COORDINATION - ATOMS_FROM 2 - ATOMS_TO 3 - R_0 2.3 - &END COORDINATION - &END COLVAR &END SUBSYS - &END FORCE_EVAL - -&GLOBAL - PROJECT H2O_RES0 - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL - -&MOTION - &MD - ENSEMBLE NVT - STEPS 3 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 100.0 - MTS 2 - &END NOSE - &END - &END MD - &FREE_ENERGY - &METADYN - DO_HILLS - NT_HILLS 1 - WW 1.0e-3 - &METAVAR - SCALE 0.02 - COLVAR 1 - &END METAVAR - &METAVAR - SCALE 0.02 - COLVAR 2 - &END METAVAR - &END METADYN - &END - &PRINT - &RESTART - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/QS/regtest-gpw-2-2/H2O-meta_res1.inp b/tests/QS/regtest-gpw-2-2/H2O-meta_res1.inp index 6eb2bf992e..2753d04265 100644 --- a/tests/QS/regtest-gpw-2-2/H2O-meta_res1.inp +++ b/tests/QS/regtest-gpw-2-2/H2O-meta_res1.inp @@ -1,8 +1,64 @@ -#CPQA DEPENDS H2O-meta_res0.inp +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_RES0 + RUN_TYPE MD +&END GLOBAL +&EXT_RESTART + EXTERNAL_FILE H2O_RES0-1.restart + RESTART_BAROSTAT F + RESTART_BAROSTAT_THERMOSTAT F + RESTART_CELL T + RESTART_COUNTERS T + RESTART_METADYNAMICS T + RESTART_POS T + RESTART_RANDOMG F + RESTART_THERMOSTAT T + RESTART_VEL T +&END EXT_RESTART + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS + NT_HILLS 1 + WW 1.0e-3 + &METAVAR + COLVAR 1 + SCALE 0.02 + &END METAVAR + &METAVAR + COLVAR 2 + SCALE 0.02 + &END METAVAR + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVT + STEPS 1 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON 100.0 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION + +#CPQA DEPENDS H2O-meta_res0.inp &FORCE_EVAL METHOD Quickstep - &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL @@ -19,15 +75,28 @@ &END XC_FUNCTIONAL &END XC &END DFT - &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL + &COLVAR + &COORDINATION + ATOMS_FROM 1 + ATOMS_TO 2 3 + R_0 2.3 + &END COORDINATION + &END COLVAR + &COLVAR + &COORDINATION + ATOMS_FROM 2 + ATOMS_TO 3 + R_0 2.3 + &END COORDINATION + &END COLVAR &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -37,76 +106,5 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND - &COLVAR - &COORDINATION - ATOMS_FROM 1 - ATOMS_TO 2 3 - R_0 2.3 - &END COORDINATION - &END COLVAR - &COLVAR - &COORDINATION - ATOMS_FROM 2 - ATOMS_TO 3 - R_0 2.3 - &END COORDINATION - &END COLVAR &END SUBSYS &END FORCE_EVAL - -&GLOBAL - PROJECT H2O_RES0 - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL - -&MOTION - &MD - ENSEMBLE NVT - STEPS 1 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 100.0 - MTS 2 - &END NOSE - &END - &END MD - &FREE_ENERGY - &METADYN - DO_HILLS - NT_HILLS 1 - WW 1.0e-3 - &METAVAR - SCALE 0.02 - COLVAR 1 - &END METAVAR - &METAVAR - SCALE 0.02 - COLVAR 2 - &END METAVAR - &END METADYN - &END - &PRINT - &RESTART - &EACH - MD 1 - &END - &END - &END -&END MOTION -&EXT_RESTART - EXTERNAL_FILE H2O_RES0-1.restart - RESTART_METADYNAMICS T - RESTART_COUNTERS T - RESTART_POS T - RESTART_VEL T - RESTART_RANDOMG F - RESTART_BAROSTAT F - RESTART_BAROSTAT_THERMOSTAT F - RESTART_THERMOSTAT T - RESTART_CELL T -&END diff --git a/tests/QS/regtest-gpw-2-2/H2O-meta_res2.inp b/tests/QS/regtest-gpw-2-2/H2O-meta_res2.inp index 24186ab343..2cf16c6053 100644 --- a/tests/QS/regtest-gpw-2-2/H2O-meta_res2.inp +++ b/tests/QS/regtest-gpw-2-2/H2O-meta_res2.inp @@ -1,8 +1,69 @@ -#CPQA DEPENDS H2O-meta_res1.inp +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_RES0 + RUN_TYPE MD +&END GLOBAL +&EXT_RESTART + EXTERNAL_FILE H2O_RES0-1.restart + RESTART_BAROSTAT F + RESTART_BAROSTAT_THERMOSTAT F + RESTART_CELL T + RESTART_COUNTERS T + RESTART_METADYNAMICS T + RESTART_POS T + RESTART_RANDOMG F + RESTART_THERMOSTAT T + RESTART_VEL T +&END EXT_RESTART + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS + LAGRANGE + NT_HILLS 1 + WW 1.0e-3 + &METAVAR + COLVAR 1 + LAMBDA 0.1 + MASS 10.0 + SCALE 0.02 + &END METAVAR + &METAVAR + COLVAR 2 + LAMBDA 0.1 + MASS 10.0 + SCALE 0.02 + &END METAVAR + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVT + STEPS 5 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON 100.0 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION + +#CPQA DEPENDS H2O-meta_res1.inp &FORCE_EVAL METHOD Quickstep - &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL @@ -19,15 +80,28 @@ &END XC_FUNCTIONAL &END XC &END DFT - &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL + &COLVAR + &COORDINATION + ATOMS_FROM 1 + ATOMS_TO 2 3 + R_0 2.3 + &END COORDINATION + &END COLVAR + &COLVAR + &COORDINATION + ATOMS_FROM 2 + ATOMS_TO 3 + R_0 2.3 + &END COORDINATION + &END COLVAR &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -37,84 +111,5 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND - &COLVAR - &COORDINATION - ATOMS_FROM 1 - ATOMS_TO 2 3 - R_0 2.3 - &END COORDINATION - &END COLVAR - &COLVAR - &COORDINATION - ATOMS_FROM 2 - ATOMS_TO 3 - R_0 2.3 - &END COORDINATION - &END COLVAR &END SUBSYS &END FORCE_EVAL - -&GLOBAL - PROJECT H2O_RES0 - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL - -&MOTION - &MD - ENSEMBLE NVT - STEPS 5 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 100.0 - MTS 2 - &END NOSE - &END - &END MD - &FREE_ENERGY - &METADYN - DO_HILLS - NT_HILLS 1 - LAGRANGE - WW 1.0e-3 - &METAVAR - LAMBDA 0.1 - MASS 10.0 - SCALE 0.02 - COLVAR 1 - &END METAVAR - &METAVAR - LAMBDA 0.1 - MASS 10.0 - SCALE 0.02 - COLVAR 2 - &END METAVAR - &END METADYN - &END - &PRINT - &RESTART - &EACH - MD 1 - &END - &END - &END -&END MOTION - -&EXT_RESTART - EXTERNAL_FILE H2O_RES0-1.restart - RESTART_METADYNAMICS T - RESTART_COUNTERS T - RESTART_POS T - RESTART_VEL T - RESTART_RANDOMG F - RESTART_BAROSTAT F - RESTART_BAROSTAT_THERMOSTAT F - RESTART_THERMOSTAT T - RESTART_CELL T -&END - - diff --git a/tests/QS/regtest-gpw-2-2/H2O-meta_res3.inp b/tests/QS/regtest-gpw-2-2/H2O-meta_res3.inp index 7cd3077826..303c51cea6 100644 --- a/tests/QS/regtest-gpw-2-2/H2O-meta_res3.inp +++ b/tests/QS/regtest-gpw-2-2/H2O-meta_res3.inp @@ -1,8 +1,62 @@ -#CPQA DEPENDS H2O-meta_res2.inp +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_RES0 + RUN_TYPE MD +&END GLOBAL +&EXT_RESTART + EXTERNAL_FILE H2O_RES0-1.restart + RESTART_BAROSTAT F + RESTART_BAROSTAT_THERMOSTAT F + RESTART_CELL T + RESTART_COUNTERS T + RESTART_METADYNAMICS T + RESTART_POS T + RESTART_RANDOMG F + RESTART_THERMOSTAT T + RESTART_VEL T +&END EXT_RESTART + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS + LAGRANGE + NT_HILLS 1 + WW 1.0e-3 + &METAVAR + COLVAR 1 + LAMBDA 0.1 + MASS 10.0 + SCALE 0.02 + &END METAVAR + &METAVAR + COLVAR 2 + LAMBDA 0.1 + MASS 10.0 + SCALE 0.02 + &END METAVAR + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVT + STEPS 5 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON 100.0 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + +#CPQA DEPENDS H2O-meta_res2.inp &FORCE_EVAL METHOD Quickstep - &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL @@ -19,15 +73,28 @@ &END XC_FUNCTIONAL &END XC &END DFT - &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL + &COLVAR + &COORDINATION + ATOMS_FROM 1 + ATOMS_TO 2 3 + R_0 2.3 + &END COORDINATION + &END COLVAR + &COLVAR + &COORDINATION + ATOMS_FROM 2 + ATOMS_TO 3 + R_0 2.3 + &END COORDINATION + &END COLVAR &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -37,77 +104,5 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND - &COLVAR - &COORDINATION - ATOMS_FROM 1 - ATOMS_TO 2 3 - R_0 2.3 - &END COORDINATION - &END COLVAR - &COLVAR - &COORDINATION - ATOMS_FROM 2 - ATOMS_TO 3 - R_0 2.3 - &END COORDINATION - &END COLVAR &END SUBSYS &END FORCE_EVAL - -&GLOBAL - PROJECT H2O_RES0 - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL - -&MOTION - &MD - ENSEMBLE NVT - STEPS 5 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 100.0 - MTS 2 - &END NOSE - &END - &END MD - &FREE_ENERGY - &METADYN - DO_HILLS - NT_HILLS 1 - LAGRANGE - WW 1.0e-3 - &METAVAR - LAMBDA 0.1 - MASS 10.0 - SCALE 0.02 - COLVAR 1 - &END METAVAR - &METAVAR - LAMBDA 0.1 - MASS 10.0 - SCALE 0.02 - COLVAR 2 - &END METAVAR - &END METADYN - &END -&END MOTION - -&EXT_RESTART - EXTERNAL_FILE H2O_RES0-1.restart - RESTART_METADYNAMICS T - RESTART_COUNTERS T - RESTART_POS T - RESTART_VEL T - RESTART_RANDOMG F - RESTART_BAROSTAT F - RESTART_BAROSTAT_THERMOSTAT F - RESTART_THERMOSTAT T - RESTART_CELL T -&END - - diff --git a/tests/QS/regtest-gpw-2-2/H2O-tpss.inp b/tests/QS/regtest-gpw-2-2/H2O-tpss.inp index e3f92bca1a..1f9d2a12f5 100644 --- a/tests/QS/regtest-gpw-2-2/H2O-tpss.inp +++ b/tests/QS/regtest-gpw-2-2/H2O-tpss.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-tpss +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -28,12 +33,12 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 2.000000 1.934413 - H 0.000000 1.242864 2.520545 - H 0.000000 2.757136 2.520545 - O 2.500000 2.000000 1.934413 - H 2.500000 1.242864 2.520545 - H 2.500000 2.757136 2.520545 + O 0.000000 2.000000 1.934413 + H 0.000000 1.242864 2.520545 + H 0.000000 2.757136 2.520545 + O 2.500000 2.000000 1.934413 + H 2.500000 1.242864 2.520545 + H 2.500000 2.757136 2.520545 &END COORD &KIND H BASIS_SET DZVP-GTH @@ -45,7 +50,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-tpss - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gpw-2-2/H2O-tpss_new.inp b/tests/QS/regtest-gpw-2-2/H2O-tpss_new.inp index 2e82a1d193..d5358f8a67 100644 --- a/tests/QS/regtest-gpw-2-2/H2O-tpss_new.inp +++ b/tests/QS/regtest-gpw-2-2/H2O-tpss_new.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-tpss_new + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -29,12 +35,12 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 2.000000 1.934413 - H 0.000000 1.242864 2.520545 - H 0.000000 2.757136 2.520545 - O 2.500000 2.000000 1.934413 - H 2.500000 1.242864 2.520545 - H 2.500000 2.757136 2.520545 + O 0.000000 2.000000 1.934413 + H 0.000000 1.242864 2.520545 + H 0.000000 2.757136 2.520545 + O 2.500000 2.000000 1.934413 + H 2.500000 1.242864 2.520545 + H 2.500000 2.757136 2.520545 &END COORD &KIND H BASIS_SET DZVP-GTH @@ -46,8 +52,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-tpss_new - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gpw-2-2/dir1/C.inp b/tests/QS/regtest-gpw-2-2/dir1/C.inp index 675df788aa..e7a47f28d7 100644 --- a/tests/QS/regtest-gpw-2-2/dir1/C.inp +++ b/tests/QS/regtest-gpw-2-2/dir1/C.inp @@ -1,3 +1,6 @@ +&GLOBAL + PRINT_LEVEL LOW +&END GLOBAL &FORCE_EVAL METHOD Quickstep @@ -18,11 +21,11 @@ EPS_SCF 1.0E-5 IGNORE_CONVERGENCE_FAILURE MAX_SCF 1 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.4 - &END SCF_GUESS ATOMIC + &MIXING + ALPHA 0.4 + METHOD DIRECT_P_MIXING + &END MIXING &SMEAR METHOD energy_window WINDOW_SIZE 0.02 @@ -38,7 +41,7 @@ ABC 12.0 12.0 12.0 &END CELL &COORD - C 0.000000 0.000000 0.000000 + C 0.000000 0.000000 0.000000 &END COORD &KIND C BASIS_SET DZVP-GTH-PADE @@ -46,7 +49,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL - -&GLOBAL - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gpw-2-2/farming.inp b/tests/QS/regtest-gpw-2-2/farming.inp index 8177a8cce6..adc894ce30 100644 --- a/tests/QS/regtest-gpw-2-2/farming.inp +++ b/tests/QS/regtest-gpw-2-2/farming.inp @@ -2,10 +2,11 @@ #CPQA INCLUDE ../BASIS_SET #CPQA INCLUDE ../POTENTIAL &GLOBAL - PROJECT farming PROGRAM FARMING + PROJECT farming RUN_TYPE NONE &END GLOBAL + &FARMING NGROUP 1 &JOB diff --git a/tests/QS/regtest-gpw-2-3/Au12_rmsd_AB_mtd.inp b/tests/QS/regtest-gpw-2-3/Au12_rmsd_AB_mtd.inp index 98edc10292..82e13b7e4e 100644 --- a/tests/QS/regtest-gpw-2-3/Au12_rmsd_AB_mtd.inp +++ b/tests/QS/regtest-gpw-2-3/Au12_rmsd_AB_mtd.inp @@ -1,167 +1,168 @@ @SET PNAME Au12-rmsd - &GLOBAL + FLUSH_SHOULD_FLUSH T + IOLEVEL MEDIUM + PREFERRED_FFT_LIBRARY FFTW PROJECT Au12_rmsd_AB_mtd - IOLEVEL MEDIUM - PREFERRED_FFT_LIBRARY FFTW - RUN_TYPE MD - WALLTIME 10500 - FLUSH_SHOULD_FLUSH T -&END + RUN_TYPE MD + WALLTIME 10500 +&END GLOBAL + &FORCE_EVAL - METHOD Quickstep + METHOD Quickstep &DFT - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME BASIS_MOLOPT !UKS CHARGE 0 + POTENTIAL_FILE_NAME GTH_POTENTIALS + &MGRID + CUTOFF 40 + NGRIDS 4 + &RS_GRID + DISTRIBUTION_TYPE DISTRIBUTED + &END RS_GRID + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + EXTRAPOLATION ASPC + EXTRAPOLATION_ORDER 3 + METHOD GPW + &END QS !MULTIPLICITY 2 ! CHOLESKY OFF &SCF - EPS_SCF 1.0E-3 + EPS_SCF 1.0E-3 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 3 - SCF_GUESS ATOMIC - &OUTER_SCF OFF - EPS_SCF 1.0E-5 - MAX_SCF 50 - &END + MAX_SCF 3 + SCF_GUESS ATOMIC &OT - MINIMIZER CG -! MINIMIZER DIIS + ENERGY_GAP 0.04 + MINIMIZER CG + ! MINIMIZER DIIS N_DIIS 7 ! SAFE_DIIS FALSE PRECONDITIONER FULL_SINGLE_INVERSE - ENERGY_GAP 0.04 &END OT - &END + &OUTER_SCF OFF + EPS_SCF 1.0E-5 + MAX_SCF 50 + &END OUTER_SCF + &END SCF &XC &XC_FUNCTIONAL PBE - &END - &END - &QS - METHOD GPW - EPS_DEFAULT 1.0E-12 - EXTRAPOLATION ASPC - EXTRAPOLATION_ORDER 3 - &END - &MGRID - &RS_GRID - DISTRIBUTION_TYPE DISTRIBUTED - &END - CUTOFF 40 - NGRIDS 4 - &END - &END SECTION DFT + &END XC_FUNCTIONAL + &END XC + &END DFT &SUBSYS &CELL - ABC 8 8 8 - PERIODIC NONE + ABC 8 8 8 + PERIODIC NONE &END CELL - &KIND Au + &COLVAR + &RMSD + ATOMS 1 3 5 6 8 9 + SUBSET_TYPE LIST + &FRAME + COORD_FILE_NAME ../sample_xyz/Au12-planar.xyz + &END FRAME + &FRAME + COORD_FILE_NAME ../sample_xyz/Au12-cage.xyz + &END FRAME + &END RMSD + &END COLVAR + &KIND Au + BASIS_SET DZVP-MOLOPT-SR-GTH ELEMENT Au POTENTIAL GTH-PBE-q11 - BASIS_SET DZVP-MOLOPT-SR-GTH - &END + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/Au12.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/Au12.xyz &END TOPOLOGY - &COLVAR - &RMSD - &FRAME - COORD_FILE_NAME ../sample_xyz/Au12-planar.xyz - &END - &FRAME - COORD_FILE_NAME ../sample_xyz/Au12-cage.xyz - &END - SUBSET_TYPE LIST - ATOMS 1 3 5 6 8 9 - &END - &END -! &COLVAR -! &COORDINATION -! KINDS_FROM Au -! KINDS_TO Au -! R0 3 -! NN 8 -! ND 12 -! &END -! &END + ! &COLVAR + ! &COORDINATION + ! KINDS_FROM Au + ! KINDS_TO Au + ! R0 3 + ! NN 8 + ! ND 12 + ! &END + ! &END &END SUBSYS &END FORCE_EVAL + &MOTION - &FREE_ENERGY - &METADYN - DO_HILLS T - LAGRANGE - NT_HILLS 2 - WW 1.0e-3 - &METAVAR - COLVAR 1 - LAMBDA 0.1 - MASS 20.0 - SCALE 0.05 -! ! &WALL -! ! POSITION 10.0 -! ! TYPE QUADRATIC -! ! &QUADRATIC -! ! DIRECTION WALL_PLUS -! ! K 1.0 -! ! &END -! ! &END - &END - &PRINT - &COLVAR + &FREE_ENERGY + &METADYN + DO_HILLS T + LAGRANGE + NT_HILLS 2 + WW 1.0e-3 + &METAVAR + COLVAR 1 + LAMBDA 0.1 + MASS 20.0 + SCALE 0.05 + ! ! &WALL + ! ! POSITION 10.0 + ! ! TYPE QUADRATIC + ! ! &QUADRATIC + ! ! DIRECTION WALL_PLUS + ! ! K 1.0 + ! ! &END + ! ! &END + &END METAVAR + &PRINT + &COLVAR COMMON_ITERATION_LEVELS 3 - &EACH - MD 1 - &END - &END - &HILLS - COMMON_ITERATION_LEVELS 3 &EACH MD 1 - &END - &END - &END - &END METADYN - &END FREE_ENERGY + &END EACH + &END COLVAR + &HILLS + COMMON_ITERATION_LEVELS 3 + &EACH + MD 1 + &END EACH + &END HILLS + &END PRINT + &END METADYN + &END FREE_ENERGY &MD ENSEMBLE NVT - STEPS 5 - TIMESTEP 1 + STEPS 5 TEMPERATURE 300.0 -! TEMP_TOL 150 + TIMESTEP 1 + &PRINT + &ENERGY + ADD_LAST NUMERIC + &EACH + MD 10 + &END EACH + &END ENERGY + &END PRINT + ! TEMP_TOL 150 &THERMOSTAT TYPE NOSE &NOSE LENGTH 6 - YOSHIDA 3 - TIMECON 1500 MTS 2 + TIMECON 1500 + YOSHIDA 3 &END NOSE &END THERMOSTAT - &PRINT - &ENERGY - &EACH - MD 10 - &END - ADD_LAST NUMERIC - &END - &END PRINT &END MD &PRINT - &TRAJECTORY - &EACH - MD 10 - &END - &END &RESTART &EACH - MD 10 - &END - &END - &END + MD 10 + &END EACH + &END RESTART + &TRAJECTORY + &EACH + MD 10 + &END EACH + &END TRAJECTORY + &END PRINT &END MOTION diff --git a/tests/QS/regtest-gpw-2-3/Au12_rmsd_A_mtd.inp b/tests/QS/regtest-gpw-2-3/Au12_rmsd_A_mtd.inp index 774383a469..34a0834357 100644 --- a/tests/QS/regtest-gpw-2-3/Au12_rmsd_A_mtd.inp +++ b/tests/QS/regtest-gpw-2-3/Au12_rmsd_A_mtd.inp @@ -1,153 +1,154 @@ @SET PNAME Au12-rmsd - &GLOBAL + FLUSH_SHOULD_FLUSH T + IOLEVEL MEDIUM + PREFERRED_FFT_LIBRARY FFTW PROJECT Au12_rmsd_A_mtd - IOLEVEL MEDIUM - PREFERRED_FFT_LIBRARY FFTW - RUN_TYPE MD - WALLTIME 10500 - FLUSH_SHOULD_FLUSH T -&END + RUN_TYPE MD + WALLTIME 10500 +&END GLOBAL + &FORCE_EVAL - METHOD Quickstep + METHOD Quickstep &DFT - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME BASIS_MOLOPT !UKS CHARGE 0 + POTENTIAL_FILE_NAME GTH_POTENTIALS + &MGRID + CUTOFF 40 + NGRIDS 4 + &RS_GRID + DISTRIBUTION_TYPE DISTRIBUTED + &END RS_GRID + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + EXTRAPOLATION ASPC + EXTRAPOLATION_ORDER 3 + METHOD GPW + &END QS !MULTIPLICITY 2 ! CHOLESKY OFF &SCF - EPS_SCF 1.0E-3 + EPS_SCF 1.0E-3 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 3 - SCF_GUESS ATOMIC - &OUTER_SCF OFF - EPS_SCF 1.0E-5 - MAX_SCF 50 - &END + MAX_SCF 3 + SCF_GUESS ATOMIC &OT - MINIMIZER CG -! MINIMIZER DIIS + ENERGY_GAP 0.040 + MINIMIZER CG + ! MINIMIZER DIIS N_DIIS 7 ! SAFE_DIIS FALSE PRECONDITIONER FULL_SINGLE_INVERSE - ENERGY_GAP 0.040 &END OT - &END + &OUTER_SCF OFF + EPS_SCF 1.0E-5 + MAX_SCF 50 + &END OUTER_SCF + &END SCF &XC &XC_FUNCTIONAL PBE - &END - &END - &QS - METHOD GPW - EPS_DEFAULT 1.0E-12 - EXTRAPOLATION ASPC - EXTRAPOLATION_ORDER 3 - &END - &MGRID - &RS_GRID - DISTRIBUTION_TYPE DISTRIBUTED - &END - CUTOFF 40 - NGRIDS 4 - &END - &END SECTION DFT + &END XC_FUNCTIONAL + &END XC + &END DFT &SUBSYS &CELL - ABC 8 8 8 - PERIODIC NONE + ABC 8 8 8 + PERIODIC NONE &END CELL - &KIND Au + &COLVAR + &RMSD + ATOMS 1 3 5 6 8 9 + SUBSET_TYPE LIST + &FRAME + COORD_FILE_NAME ../sample_xyz/Au12.xyz + &END FRAME + &END RMSD + &END COLVAR + &KIND Au + BASIS_SET DZVP-MOLOPT-SR-GTH ELEMENT Au POTENTIAL GTH-PBE-q11 - BASIS_SET DZVP-MOLOPT-SR-GTH - &END + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/Au12.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/Au12.xyz &END TOPOLOGY - &COLVAR - &RMSD - &FRAME - COORD_FILE_NAME ../sample_xyz/Au12.xyz - &END - SUBSET_TYPE LIST - ATOMS 1 3 5 6 8 9 - &END - &END -! &COLVAR -! &COORDINATION -! KINDS_FROM Au -! KINDS_TO Au -! R0 3 -! NN 8 -! ND 12 -! &END -! &END + ! &COLVAR + ! &COORDINATION + ! KINDS_FROM Au + ! KINDS_TO Au + ! R0 3 + ! NN 8 + ! ND 12 + ! &END + ! &END &END SUBSYS &END FORCE_EVAL + &MOTION - &FREE_ENERGY - &METADYN - DO_HILLS T - NT_HILLS 2 - WW 1.0e-3 - &METAVAR - COLVAR 1 - SCALE 0.05 - &END - &PRINT - &COLVAR + &FREE_ENERGY + &METADYN + DO_HILLS T + NT_HILLS 2 + WW 1.0e-3 + &METAVAR + COLVAR 1 + SCALE 0.05 + &END METAVAR + &PRINT + &COLVAR COMMON_ITERATION_LEVELS 3 - &EACH - MD 1 - &END - &END - &HILLS - COMMON_ITERATION_LEVELS 3 &EACH MD 1 - &END - &END - &END - &END METADYN - &END FREE_ENERGY + &END EACH + &END COLVAR + &HILLS + COMMON_ITERATION_LEVELS 3 + &EACH + MD 1 + &END EACH + &END HILLS + &END PRINT + &END METADYN + &END FREE_ENERGY &MD ENSEMBLE NVT - STEPS 5 - TIMESTEP 1.0 + STEPS 5 TEMPERATURE 300.0 -! TEMP_TOL 150 + TIMESTEP 1.0 + &PRINT + &ENERGY + ADD_LAST NUMERIC + &EACH + MD 10 + &END EACH + &END ENERGY + &END PRINT + ! TEMP_TOL 150 &THERMOSTAT TYPE NOSE &NOSE LENGTH 6 - YOSHIDA 3 - TIMECON 1.0 MTS 2 + TIMECON 1.0 + YOSHIDA 3 &END NOSE &END THERMOSTAT - &PRINT - &ENERGY - &EACH - MD 10 - &END - ADD_LAST NUMERIC - &END - &END PRINT &END MD &PRINT - &TRAJECTORY - &EACH - MD 10 - &END - &END &RESTART &EACH - MD 10 - &END - &END - &END + MD 10 + &END EACH + &END RESTART + &TRAJECTORY + &EACH + MD 10 + &END EACH + &END TRAJECTORY + &END PRINT &END MOTION diff --git a/tests/QS/regtest-gpw-2-3/Au13ico_mtd.inp b/tests/QS/regtest-gpw-2-3/Au13ico_mtd.inp index e8a3687fb5..36e988bced 100644 --- a/tests/QS/regtest-gpw-2-3/Au13ico_mtd.inp +++ b/tests/QS/regtest-gpw-2-3/Au13ico_mtd.inp @@ -1,160 +1,161 @@ @SET PNAME Au13-ico - &GLOBAL + FLUSH_SHOULD_FLUSH T + IOLEVEL MEDIUM + PREFERRED_FFT_LIBRARY FFTW PROJECT Au13ico_mtd - IOLEVEL MEDIUM - PREFERRED_FFT_LIBRARY FFTW - RUN_TYPE MD - WALLTIME 10500 - FLUSH_SHOULD_FLUSH T -&END + RUN_TYPE MD + WALLTIME 10500 +&END GLOBAL + &FORCE_EVAL - METHOD Quickstep + METHOD Quickstep &DFT - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME BASIS_MOLOPT - UKS CHARGE 0 MULTIPLICITY 2 + POTENTIAL_FILE_NAME GTH_POTENTIALS + UKS + &MGRID + CUTOFF 40 + NGRIDS 4 + &RS_GRID + DISTRIBUTION_TYPE DISTRIBUTED + &END RS_GRID + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + EXTRAPOLATION ASPC + EXTRAPOLATION_ORDER 3 + METHOD GPW + &END QS ! CHOLESKY OFF &SCF - EPS_SCF 1.0E-3 + EPS_SCF 1.0E-3 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 3 - SCF_GUESS ATOMIC - &OUTER_SCF OFF - EPS_SCF 1.0E-5 - MAX_SCF 50 - &END + MAX_SCF 3 + SCF_GUESS ATOMIC &OT - MINIMIZER CG -! MINIMIZER DIIS + ENERGY_GAP 0.04 + MINIMIZER CG + ! MINIMIZER DIIS N_DIIS 7 ! SAFE_DIIS FALSE PRECONDITIONER FULL_SINGLE_INVERSE - ENERGY_GAP 0.04 &END OT - &END + &OUTER_SCF OFF + EPS_SCF 1.0E-5 + MAX_SCF 50 + &END OUTER_SCF + &END SCF &XC &XC_FUNCTIONAL PBE - &END - &END - &QS - METHOD GPW - EPS_DEFAULT 1.0E-12 - EXTRAPOLATION ASPC - EXTRAPOLATION_ORDER 3 - &END - &MGRID - &RS_GRID - DISTRIBUTION_TYPE DISTRIBUTED - &END - CUTOFF 40 - NGRIDS 4 - &END - &END SECTION DFT + &END XC_FUNCTIONAL + &END XC + &END DFT &SUBSYS &CELL - ABC 8 8 8 - PERIODIC NONE + ABC 8 8 8 + PERIODIC NONE &END CELL - &KIND Au + &COLVAR + &GYRATION_RADIUS + KINDS Au + &END GYRATION_RADIUS + &END COLVAR + &KIND Au + BASIS_SET DZVP-MOLOPT-SR-GTH ELEMENT Au POTENTIAL GTH-PBE-q11 - BASIS_SET DZVP-MOLOPT-SR-GTH - &END + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/Au13-ico.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/Au13-ico.xyz &END TOPOLOGY - &COLVAR - &GYRATION_RADIUS - KINDS Au - &END - &END -! &COLVAR -! &COORDINATION -! KINDS_FROM Au -! KINDS_TO Au -! R0 3 -! NN 8 -! ND 12 -! &END -! &END + ! &COLVAR + ! &COORDINATION + ! KINDS_FROM Au + ! KINDS_TO Au + ! R0 3 + ! NN 8 + ! ND 12 + ! &END + ! &END &END SUBSYS &END FORCE_EVAL + &MOTION - &FREE_ENERGY - &METADYN - DO_HILLS T - LAGRANGE - NT_HILLS 2 - WW 1.0e-3 - &METAVAR - COLVAR 1 - LAMBDA 0.1 - MASS 20.0 - SCALE 0.05 -! ! &WALL -! ! POSITION 10.0 -! ! TYPE QUADRATIC -! ! &QUADRATIC -! ! DIRECTION WALL_PLUS -! ! K 1.0 -! ! &END -! ! &END - &END - &PRINT - &COLVAR + &FREE_ENERGY + &METADYN + DO_HILLS T + LAGRANGE + NT_HILLS 2 + WW 1.0e-3 + &METAVAR + COLVAR 1 + LAMBDA 0.1 + MASS 20.0 + SCALE 0.05 + ! ! &WALL + ! ! POSITION 10.0 + ! ! TYPE QUADRATIC + ! ! &QUADRATIC + ! ! DIRECTION WALL_PLUS + ! ! K 1.0 + ! ! &END + ! ! &END + &END METAVAR + &PRINT + &COLVAR COMMON_ITERATION_LEVELS 3 - &EACH - MD 1 - &END - &END - &HILLS - COMMON_ITERATION_LEVELS 3 &EACH MD 1 - &END - &END - &END - &END METADYN - &END FREE_ENERGY + &END EACH + &END COLVAR + &HILLS + COMMON_ITERATION_LEVELS 3 + &EACH + MD 1 + &END EACH + &END HILLS + &END PRINT + &END METADYN + &END FREE_ENERGY &MD ENSEMBLE NVT - STEPS 3 - TIMESTEP 1 + STEPS 3 TEMPERATURE 300.0 -! TEMP_TOL 150 + TIMESTEP 1 + &PRINT + &ENERGY + ADD_LAST NUMERIC + &EACH + MD 10 + &END EACH + &END ENERGY + &END PRINT + ! TEMP_TOL 150 &THERMOSTAT TYPE NOSE &NOSE LENGTH 6 - YOSHIDA 3 - TIMECON 1500 MTS 2 + TIMECON 1500 + YOSHIDA 3 &END NOSE &END THERMOSTAT - &PRINT - &ENERGY - &EACH - MD 10 - &END - ADD_LAST NUMERIC - &END - &END PRINT &END MD &PRINT - &TRAJECTORY - &EACH - MD 10 - &END - &END &RESTART &EACH - MD 10 - &END - &END - &END + MD 10 + &END EACH + &END RESTART + &TRAJECTORY + &EACH + MD 10 + &END EACH + &END TRAJECTORY + &END PRINT &END MOTION diff --git a/tests/QS/regtest-gpw-2-3/H2O_meta_langevin.inp b/tests/QS/regtest-gpw-2-3/H2O_meta_langevin.inp index fbe5b0b6d5..de10157152 100644 --- a/tests/QS/regtest-gpw-2-3/H2O_meta_langevin.inp +++ b/tests/QS/regtest-gpw-2-3/H2O_meta_langevin.inp @@ -1,41 +1,127 @@ +&GLOBAL + # Rudolph set FFTSG let me test fftw3 + # PREFERRED_FFT_LIBRARY FFTSG + PREFERRED_FFT_LIBRARY FFTW + PRINT_LEVEL MEDIUM + PROJECT H2O_meta_langevin + RUN_TYPE MD + WALLTIME 250000 +&END GLOBAL + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS + LAGRANGE .TRUE. + LANGEVIN .TRUE. + NT_HILLS 2 + TEMPERATURE 2000.0 + TEMP_TOL 2000.0 + WW 1.0e-3 + &METAVAR + COLVAR 1 + # THIS IS a.u. (a.u. --> fs 2.41888432649994E-02) + GAMMA [au_t^-1] 0.0001 + ######### LAMBDA is in the order of dehydragenation( a.u (H)) + LAMBDA 0.1 + MASS 3 + SCALE 1 + &END METAVAR + &METAVAR + COLVAR 2 + # THIS IS a.u. (a.u. --> fs 2.41888432649994E-02) + GAMMA [au_t^-1] 0.0001 + ######### LAMBDA is in the order of dehydragenation( a.u (H)) + LAMBDA 0.1 + MASS 3 + SCALE 1 + &END METAVAR + &PRINT + &COLVAR + &EACH + MD 5 + &END EACH + &END COLVAR + &END PRINT + &END METADYN + &END FREE_ENERGY + # &GEO_OPT + # &END + &MD + ENSEMBLE NVT + STEPS 20 + TEMPERATURE 400.0 + TIMESTEP 0.25 + &PRINT + &ENERGY + &EACH + MD 20 + &END EACH + &END ENERGY + &END PRINT + &THERMOSTAT + &NOSE + TIMECON 100 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &FORCES + &EACH + MD 1 + &END EACH + &END FORCES + &TRAJECTORY + &EACH + MD 5 + &END EACH + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1 + &END EACH + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 100 - NGRIDS 4 - REL_CUTOFF 30 + CUTOFF 100 + NGRIDS 4 + REL_CUTOFF 30 &END MGRID &QS - EPS_DEFAULT 1.0E-12 - WF_INTERPOLATION ASPC + EPS_DEFAULT 1.0E-12 EXTRAPOLATION_ORDER 3 + WF_INTERPOLATION ASPC &END QS &SCF IGNORE_CONVERGENCE_FAILURE MAX_SCF 30 SCF_GUESS ATOMIC - &PRINT - &RESTART - &EACH - QS_SCF 0 - GEO_OPT 1 - MD 5 - &END - ADD_LAST NUMERIC - &END - &END - &OUTER_SCF - EPS_SCF 1.0e-5 - MAX_SCF 4 - &END &OT - PRECONDITIONER FULL_ALL MINIMIZER DIIS N_DIIS 7 + PRECONDITIONER FULL_ALL &END OT + &OUTER_SCF + EPS_SCF 1.0e-5 + MAX_SCF 4 + &END OUTER_SCF + &PRINT + &RESTART + ADD_LAST NUMERIC + &EACH + GEO_OPT 1 + MD 5 + QS_SCF 0 + &END EACH + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PADE @@ -46,10 +132,33 @@ &CELL ABC 5.0 5.0 5.0 &END CELL + #### COLVARS ###################### + &COLVAR + &POPULATION + ATOMS_FROM 1 + KINDS_TO H + N0 1 + ND 60 + NN 30 + R0 3.77 + SIGMA 0.15 + &END POPULATION + &END COLVAR + &COLVAR + &POPULATION + ATOMS_FROM 1 + KINDS_TO H + N0 2 + ND 60 + NN 30 + R0 3.77 + SIGMA 0.15 + &END POPULATION + &END COLVAR &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -59,113 +168,5 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND -#### COLVARS ###################### - &COLVAR - &POPULATION - ATOMS_FROM 1 - KINDS_TO H - R0 3.77 - NN 30 - ND 60 - N0 1 - SIGMA 0.15 - &END - &END COLVAR - &COLVAR - &POPULATION - ATOMS_FROM 1 - KINDS_TO H - R0 3.77 - NN 30 - ND 60 - N0 2 - SIGMA 0.15 - &END - &END COLVAR &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_meta_langevin -# Rudolph set FFTSG let me test fftw3 -# PREFERRED_FFT_LIBRARY FFTSG - PREFERRED_FFT_LIBRARY FFTW - RUN_TYPE MD - PRINT_LEVEL MEDIUM - WALLTIME 250000 -&END GLOBAL -&MOTION -# &GEO_OPT -# &END - &MD - ENSEMBLE NVT - STEPS 20 - TIMESTEP 0.25 - TEMPERATURE 400.0 - &THERMOSTAT - &NOSE - TIMECON 100 - &END - &END - &PRINT - &ENERGY - &EACH - MD 20 - &END - &END - &END - &END MD - &FREE_ENERGY - &METADYN - LAGRANGE .TRUE. - LANGEVIN .TRUE. - TEMPERATURE 2000.0 - TEMP_TOL 2000.0 - DO_HILLS - NT_HILLS 2 - WW 1.0e-3 - &METAVAR -######### LAMBDA is in the order of dehydragenation( a.u (H)) - LAMBDA 0.1 - MASS 3 - SCALE 1 - COLVAR 1 - # THIS IS a.u. (a.u. --> fs 2.41888432649994E-02) - GAMMA [au_t^-1] 0.0001 - &END METAVAR - &METAVAR -######### LAMBDA is in the order of dehydragenation( a.u (H)) - LAMBDA 0.1 - MASS 3 - SCALE 1 - COLVAR 2 - # THIS IS a.u. (a.u. --> fs 2.41888432649994E-02) - GAMMA [au_t^-1] 0.0001 - &END METAVAR - - &PRINT - &COLVAR - &EACH - MD 5 - &END - &END - &END PRINT - &END METADYN - &END FREE_ENERGY - &PRINT - &TRAJECTORY - &EACH - MD 5 - &END - &END - &VELOCITIES - &EACH - MD 1 - &END - &END - &FORCES - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/QS/regtest-gpw-2-3/H2O_meta_pop.inp b/tests/QS/regtest-gpw-2-3/H2O_meta_pop.inp index 74e9afd05a..f4fc7fd260 100644 --- a/tests/QS/regtest-gpw-2-3/H2O_meta_pop.inp +++ b/tests/QS/regtest-gpw-2-3/H2O_meta_pop.inp @@ -1,41 +1,121 @@ +&GLOBAL + PREFERRED_FFT_LIBRARY FFTSG + PRINT_LEVEL LOW + PROJECT H2O_meta_pop + RUN_TYPE MD + WALLTIME 250000 +&END GLOBAL + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS + LAGRANGE .TRUE. + NT_HILLS 2 + # THIS IS MY KEYWORD # + TEMPERATURE 2000.0 + TEMP_TOL 2000.0 + WW 1.0e-3 + &METAVAR + COLVAR 1 + ######### LAMBDA is in the order of dehydragenation( a.u (H)) + LAMBDA 0.1 + MASS 3 + SCALE 1 + &END METAVAR + &METAVAR + COLVAR 2 + ######### LAMBDA is in the order of dehydragenation( a.u (H)) + LAMBDA 0.1 + MASS 3 + SCALE 1 + &END METAVAR + &PRINT + &COLVAR + &EACH + MD 5 + &END EACH + &END COLVAR + &END PRINT + &END METADYN + &END FREE_ENERGY + # &GEO_OPT + # &END + &MD + ENSEMBLE NVT + STEPS 14 + TEMPERATURE 400.0 + TIMESTEP 0.25 + &PRINT + &ENERGY + &EACH + MD 20 + &END EACH + &END ENERGY + &END PRINT + &THERMOSTAT + &NOSE + TIMECON 100 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &FORCES + &EACH + MD 1 + &END EACH + &END FORCES + &TRAJECTORY + &EACH + MD 5 + &END EACH + &END TRAJECTORY + &VELOCITIES + &EACH + MD 1 + &END EACH + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 100 - NGRIDS 4 - REL_CUTOFF 30 + CUTOFF 100 + NGRIDS 4 + REL_CUTOFF 30 &END MGRID &QS - EPS_DEFAULT 1.0E-12 - WF_INTERPOLATION ASPC + EPS_DEFAULT 1.0E-12 EXTRAPOLATION_ORDER 3 + WF_INTERPOLATION ASPC &END QS &SCF IGNORE_CONVERGENCE_FAILURE MAX_SCF 30 SCF_GUESS ATOMIC - &PRINT - &RESTART - &EACH - QS_SCF 0 - GEO_OPT 1 - MD 5 - &END - ADD_LAST NUMERIC - &END - &END - &OUTER_SCF - EPS_SCF 1.0e-5 - MAX_SCF 4 - &END &OT - PRECONDITIONER FULL_ALL MINIMIZER DIIS N_DIIS 7 + PRECONDITIONER FULL_ALL &END OT + &OUTER_SCF + EPS_SCF 1.0e-5 + MAX_SCF 4 + &END OUTER_SCF + &PRINT + &RESTART + ADD_LAST NUMERIC + &EACH + GEO_OPT 1 + MD 5 + QS_SCF 0 + &END EACH + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL PADE @@ -46,10 +126,33 @@ &CELL ABC 5.0 5.0 5.0 &END CELL + #### COLVARS ###################### + &COLVAR + &POPULATION + ATOMS_FROM 1 + KINDS_TO H + N0 1 + ND 60 + NN 30 + R0 3.77 + SIGMA 0.15 + &END POPULATION + &END COLVAR + &COLVAR + &POPULATION + ATOMS_FROM 1 + KINDS_TO H + N0 2 + ND 60 + NN 30 + R0 3.77 + SIGMA 0.15 + &END POPULATION + &END COLVAR &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -59,107 +162,5 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND -#### COLVARS ###################### - &COLVAR - &POPULATION - ATOMS_FROM 1 - KINDS_TO H - R0 3.77 - NN 30 - ND 60 - N0 1 - SIGMA 0.15 - &END - &END COLVAR - &COLVAR - &POPULATION - ATOMS_FROM 1 - KINDS_TO H - R0 3.77 - NN 30 - ND 60 - N0 2 - SIGMA 0.15 - &END - &END COLVAR &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_meta_pop - PREFERRED_FFT_LIBRARY FFTSG - RUN_TYPE MD - PRINT_LEVEL LOW - WALLTIME 250000 -&END GLOBAL -&MOTION -# &GEO_OPT -# &END - &MD - ENSEMBLE NVT - STEPS 14 - TIMESTEP 0.25 - TEMPERATURE 400.0 - &THERMOSTAT - &NOSE - TIMECON 100 - &END - &END - &PRINT - &ENERGY - &EACH - MD 20 - &END - &END - &END - &END MD - &FREE_ENERGY - &METADYN - LAGRANGE .TRUE. - # THIS IS MY KEYWORD # - TEMPERATURE 2000.0 - TEMP_TOL 2000.0 - DO_HILLS - NT_HILLS 2 - WW 1.0e-3 - &METAVAR -######### LAMBDA is in the order of dehydragenation( a.u (H)) - LAMBDA 0.1 - MASS 3 - SCALE 1 - COLVAR 1 - &END METAVAR - &METAVAR -######### LAMBDA is in the order of dehydragenation( a.u (H)) - LAMBDA 0.1 - MASS 3 - SCALE 1 - COLVAR 2 - &END METAVAR - - &PRINT - &COLVAR - &EACH - MD 5 - &END - &END - &END PRINT - &END METADYN - &END FREE_ENERGY - &PRINT - &TRAJECTORY - &EACH - MD 5 - &END - &END - &VELOCITIES - &EACH - MD 1 - &END - &END - &FORCES - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/QS/regtest-gpw-2-3/hcn_md.inp b/tests/QS/regtest-gpw-2-3/hcn_md.inp index e09bc301e9..833f048bce 100644 --- a/tests/QS/regtest-gpw-2-3/hcn_md.inp +++ b/tests/QS/regtest-gpw-2-3/hcn_md.inp @@ -1,11 +1,48 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT hcn_md + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE 50.0 + TEMP_TOL 100 + TIMESTEP 0.5 + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON 100.0 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &MT + &END MT + &END POISSON &QS EXTRAPOLATION_ORDER 3 &END QS @@ -15,89 +52,46 @@ MAX_SCF 10 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_SINGLE_INVERSE MINIMIZER DIIS N_DIIS 7 + PRECONDITIONER FULL_SINGLE_INVERSE &END OT - &OUTER_SCF - MAX_SCF 1 EPS_SCF 1.0E-06 + MAX_SCF 1 &END OUTER_SCF &PRINT &RESTART LOG_PRINT_KEY - &END - &END - &END SCF - &XC + &END RESTART + &END PRINT + &END SCF + &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL - &END XC - &POISSON - POISSON_SOLVER MT - PERIODIC NONE - &MT - &END - &END + &END XC &END DFT - &SUBSYS &CELL ABC 8.00 8.00 8.00 PERIODIC NONE &END CELL - &COORD - N 0.0593260455 0.0917881713 -0.0937926383 - C 1.2130060606 0.0157919530 -0.0162458915 - H 2.2699315443 -0.0784274375 0.0784786970 + N 0.0593260455 0.0917881713 -0.0937926383 + C 1.2130060606 0.0157919530 -0.0162458915 + H 2.2699315443 -0.0784274375 0.0784786970 &END COORD - &KIND N BASIS_SET DZVP-GTH POTENTIAL GTH-PADE-q5 &END KIND - &KIND C BASIS_SET DZVP-GTH POTENTIAL GTH-PADE-q4 &END KIND - &KIND H BASIS_SET DZVP-GTH POTENTIAL GTH-PADE-q1 &END KIND &END SUBSYS &END FORCE_EVAL - -&GLOBAL - PROJECT hcn_md - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL - -&MOTION - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP 0.5 - TEMPERATURE 50.0 - TEMP_TOL 100 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 100.0 - MTS 2 - &END NOSE - &END - &END MD - &PRINT - &RESTART - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/QS/regtest-gpw-2-3/hcn_meta_chaincoord.inp b/tests/QS/regtest-gpw-2-3/hcn_meta_chaincoord.inp index 524c2992da..2b648da1a1 100644 --- a/tests/QS/regtest-gpw-2-3/hcn_meta_chaincoord.inp +++ b/tests/QS/regtest-gpw-2-3/hcn_meta_chaincoord.inp @@ -1,14 +1,100 @@ -#CPQA DEPENDS hcn_md.inp +&GLOBAL + PRINT_LEVEL LOW + PROJECT hcn_chaincoord_c + RUN_TYPE MD +&END GLOBAL +&EXT_RESTART + RESTART_COUNTERS F + RESTART_FILE_NAME hcn_md-1.restart + RESTART_POS T + RESTART_THERMOSTAT T + RESTART_VEL T +&END EXT_RESTART + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS + LAGRANGE + NT_HILLS 10 + WW 1.0e-3 + &METAVAR + COLVAR 1 + LAMBDA 1.0 + MASS 50.0 + SCALE 0.05 + &WALL + POSITION 0.0 + TYPE QUADRATIC + &QUADRATIC + DIRECTION WALL_MINUS + K 1.0 + &END QUADRATIC + &END WALL + &END METAVAR + # &METAVAR + # LAMBDA 0.1 + # MASS 10.0 + # SCALE 0.02 + # COLVAR 2 + # &END METAVAR + &PRINT + &COLVAR + COMMON_ITERATION_LEVELS 3 + &EACH + MD 1 + &END EACH + &END COLVAR + &HILLS + COMMON_ITERATION_LEVELS 3 + &EACH + MD 1 + &END EACH + &END HILLS + &END PRINT + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE 50.0 + TEMP_TOL 100 + TIMESTEP 0.5 + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON 100.0 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION + +#CPQA DEPENDS hcn_md.inp &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS - RESTART_FILE_NAME hcn_md-RESTART.wfn + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + RESTART_FILE_NAME hcn_md-RESTART.wfn &MGRID CUTOFF 50 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &MT + &END MT + &END POISSON &QS EXTRAPOLATION_ORDER 3 &END QS @@ -18,157 +104,59 @@ MAX_SCF 100 SCF_GUESS RESTART &OT - PRECONDITIONER FULL_SINGLE_INVERSE MINIMIZER DIIS N_DIIS 7 + PRECONDITIONER FULL_SINGLE_INVERSE &END OT - &OUTER_SCF - MAX_SCF 10 EPS_SCF 1.0E-06 + MAX_SCF 10 &END OUTER_SCF &PRINT &RESTART LOG_PRINT_KEY - &END - &END - &END SCF - &XC + &END RESTART + &END PRINT + &END SCF + &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL - &END XC - &POISSON - POISSON_SOLVER MT - PERIODIC NONE - &MT - &END - &END - - + &END XC &END DFT - &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL - + &COLVAR + &COORDINATION + ATOMS_FROM 1 + ATOMS_TO 2 + ATOMS_TO_B 3 + ND 16 + ND_B 16 + NN 10 + NN_B 10 + R_0 [angstrom] 1.3 + R_0_B [angstrom] 1.1 + &END COORDINATION + &END COLVAR &COORD - N 0.00 0.000 0.0 - C 1.220 -0.000 0.0 - H 2.1000 0.000 0.0 + N 0.00 0.000 0.0 + C 1.220 -0.000 0.0 + H 2.1000 0.000 0.0 &END COORD - &KIND N BASIS_SET DZVP-GTH POTENTIAL GTH-PADE-q5 &END KIND - &KIND C BASIS_SET DZVP-GTH POTENTIAL GTH-PADE-q4 &END KIND - &KIND H BASIS_SET DZVP-GTH POTENTIAL GTH-PADE-q1 &END KIND - - &COLVAR - &COORDINATION - ATOMS_FROM 1 - ATOMS_TO 2 - ATOMS_TO_B 3 - R_0 [angstrom] 1.3 - NN 10 - ND 16 - R_0_B [angstrom] 1.1 - NN_B 10 - ND_B 16 - &END COORDINATION - &END COLVAR - - &END SUBSYS - &END FORCE_EVAL - -&GLOBAL - PROJECT hcn_chaincoord_c - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL - -&MOTION - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP 0.5 - TEMPERATURE 50.0 - TEMP_TOL 100 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 100.0 - MTS 2 - &END NOSE - &END - &END MD - &FREE_ENERGY - &METADYN - DO_HILLS - LAGRANGE - NT_HILLS 10 - WW 1.0e-3 - &METAVAR - LAMBDA 1.0 - MASS 50.0 - SCALE 0.05 - COLVAR 1 - &WALL - POSITION 0.0 - TYPE QUADRATIC - &QUADRATIC - DIRECTIOn WALL_MINUS - K 1.0 - &END - &END - &END METAVAR -# &METAVAR -# LAMBDA 0.1 -# MASS 10.0 -# SCALE 0.02 -# COLVAR 2 -# &END METAVAR - &PRINT - &COLVAR - COMMON_ITERATION_LEVELS 3 - &EACH - MD 1 - &END - &END - &HILLS - COMMON_ITERATION_LEVELS 3 - &EACH - MD 1 - &END - &END - &END - &END METADYN - &END - &PRINT - &RESTART - &EACH - MD 1 - &END - &END - &END -&END MOTION -&EXT_RESTART - RESTART_FILE_NAME hcn_md-1.restart - RESTART_COUNTERS F - RESTART_POS T - RESTART_VEL T - RESTART_THERMOSTAT T -&END EXT_RESTART diff --git a/tests/QS/regtest-gpw-2-3/hcn_meta_chaincoord_kind.inp b/tests/QS/regtest-gpw-2-3/hcn_meta_chaincoord_kind.inp index 4fc0fd15bd..bfde380a2e 100644 --- a/tests/QS/regtest-gpw-2-3/hcn_meta_chaincoord_kind.inp +++ b/tests/QS/regtest-gpw-2-3/hcn_meta_chaincoord_kind.inp @@ -1,14 +1,93 @@ -#CPQA DEPENDS hcn_md.inp +&GLOBAL + PRINT_LEVEL LOW + PROJECT hcn_chaincoord_k + RUN_TYPE MD +&END GLOBAL +&EXT_RESTART + RESTART_COUNTERS F + RESTART_FILE_NAME hcn_md-1.restart + RESTART_POS T + RESTART_THERMOSTAT T + RESTART_VEL T +&END EXT_RESTART + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS + LAGRANGE + NT_HILLS 10 + WW 1.0e-3 + &METAVAR + COLVAR 1 + LAMBDA 1.0 + MASS 50.0 + SCALE 0.05 + &WALL + POSITION 0.0 + TYPE QUADRATIC + &QUADRATIC + DIRECTION WALL_MINUS + K 1.0 + &END QUADRATIC + &END WALL + &END METAVAR + # &METAVAR + # LAMBDA 0.1 + # MASS 10.0 + # SCALE 0.02 + # COLVAR 2 + # &END METAVAR + &PRINT + &COLVAR + COMMON_ITERATION_LEVELS 3 + &EACH + MD 1 + &END EACH + &END COLVAR + &HILLS + COMMON_ITERATION_LEVELS 3 + &EACH + MD 1 + &END EACH + &END HILLS + &END PRINT + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE 50.0 + TEMP_TOL 100 + TIMESTEP 0.5 + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON 100.0 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + +#CPQA DEPENDS hcn_md.inp &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS - RESTART_FILE_NAME hcn_md-RESTART.wfn + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + RESTART_FILE_NAME hcn_md-RESTART.wfn &MGRID CUTOFF 50 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &MT + &END MT + &END POISSON &QS EXTRAPOLATION_ORDER 3 &END QS @@ -18,150 +97,59 @@ MAX_SCF 100 SCF_GUESS RESTART &OT - PRECONDITIONER FULL_SINGLE_INVERSE MINIMIZER DIIS N_DIIS 7 + PRECONDITIONER FULL_SINGLE_INVERSE &END OT - &OUTER_SCF - MAX_SCF 10 EPS_SCF 1.0E-06 + MAX_SCF 10 &END OUTER_SCF &PRINT &RESTART LOG_PRINT_KEY - &END - &END - &END SCF - &XC + &END RESTART + &END PRINT + &END SCF + &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL - &END XC - &POISSON - POISSON_SOLVER MT - PERIODIC NONE - &MT - &END - &END - - + &END XC &END DFT - &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL - + &COLVAR + &COORDINATION + KINDS_FROM N + KINDS_TO C + KINDS_TO_B H + ND 16 + ND_B 16 + NN 10 + NN_B 10 + R_0 [angstrom] 1.3 + R_0_B [angstrom] 1.1 + &END COORDINATION + &END COLVAR &COORD - N 0.00 0.000 0.0 - C 1.220 -0.000 0.0 - H 2.1000 0.000 0.0 + N 0.00 0.000 0.0 + C 1.220 -0.000 0.0 + H 2.1000 0.000 0.0 &END COORD - &KIND N BASIS_SET DZVP-GTH POTENTIAL GTH-PADE-q5 &END KIND - &KIND C BASIS_SET DZVP-GTH POTENTIAL GTH-PADE-q4 &END KIND - &KIND H BASIS_SET DZVP-GTH POTENTIAL GTH-PADE-q1 &END KIND - - &COLVAR - &COORDINATION - KINDS_FROM N - KINDS_TO C - KINDS_TO_B H - R_0 [angstrom] 1.3 - NN 10 - ND 16 - R_0_B [angstrom] 1.1 - NN_B 10 - ND_B 16 - &END COORDINATION - &END COLVAR - - &END SUBSYS - &END FORCE_EVAL - -&GLOBAL - PROJECT hcn_chaincoord_k - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL - -&MOTION - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP 0.5 - TEMPERATURE 50.0 - TEMP_TOL 100 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 100.0 - MTS 2 - &END NOSE - &END - &END MD - &FREE_ENERGY - &METADYN - DO_HILLS - LAGRANGE - NT_HILLS 10 - WW 1.0e-3 - &METAVAR - LAMBDA 1.0 - MASS 50.0 - SCALE 0.05 - COLVAR 1 - &WALL - POSITION 0.0 - TYPE QUADRATIC - &QUADRATIC - DIRECTIOn WALL_MINUS - K 1.0 - &END - &END - &END METAVAR -# &METAVAR -# LAMBDA 0.1 -# MASS 10.0 -# SCALE 0.02 -# COLVAR 2 -# &END METAVAR - &PRINT - &COLVAR - COMMON_ITERATION_LEVELS 3 - &EACH - MD 1 - &END - &END - &HILLS - COMMON_ITERATION_LEVELS 3 - &EACH - MD 1 - &END - &END - &END - &END METADYN - &END -&END MOTION -&EXT_RESTART - RESTART_FILE_NAME hcn_md-1.restart - RESTART_COUNTERS F - RESTART_POS T - RESTART_VEL T - RESTART_THERMOSTAT T -&END EXT_RESTART diff --git a/tests/QS/regtest-gpw-2-3/hcn_meta_coord.inp b/tests/QS/regtest-gpw-2-3/hcn_meta_coord.inp index 21964ab53f..b671c83d45 100644 --- a/tests/QS/regtest-gpw-2-3/hcn_meta_coord.inp +++ b/tests/QS/regtest-gpw-2-3/hcn_meta_coord.inp @@ -1,14 +1,86 @@ -#CPQA DEPENDS hcn_md.inp +&GLOBAL + PRINT_LEVEL LOW + PROJECT hcn_coord + RUN_TYPE MD +&END GLOBAL +&EXT_RESTART + RESTART_COUNTERS F + RESTART_FILE_NAME hcn_md-1.restart + RESTART_POS T + RESTART_THERMOSTAT T + RESTART_VEL T +&END EXT_RESTART + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS + LAGRANGE + NT_HILLS 3 + WW 1.0e-3 + &METAVAR + COLVAR 1 + LAMBDA 0.8 + MASS 50.0 + SCALE 0.02 + &END METAVAR + &PRINT + &COLVAR + COMMON_ITERATION_LEVELS 3 + &EACH + MD 1 + &END EACH + &END COLVAR + &HILLS + COMMON_ITERATION_LEVELS 3 + &EACH + MD 1 + &END EACH + &END HILLS + &END PRINT + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE 50.0 + TEMP_TOL 100 + TIMESTEP 0.5 + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON 100.0 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION + +#CPQA DEPENDS hcn_md.inp &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS - RESTART_FILE_NAME hcn_md-RESTART.wfn + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + RESTART_FILE_NAME hcn_md-RESTART.wfn &MGRID CUTOFF 50 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &MT + &END MT + &END POISSON &QS EXTRAPOLATION_ORDER 3 &END QS @@ -18,139 +90,55 @@ MAX_SCF 100 SCF_GUESS RESTART &OT - PRECONDITIONER FULL_SINGLE_INVERSE MINIMIZER DIIS N_DIIS 7 + PRECONDITIONER FULL_SINGLE_INVERSE &END OT - &OUTER_SCF - MAX_SCF 10 EPS_SCF 1.0E-06 + MAX_SCF 10 &END OUTER_SCF &PRINT &RESTART LOG_PRINT_KEY - &END - &END - &END SCF - &XC + &END RESTART + &END PRINT + &END SCF + &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL - &END XC - &POISSON - POISSON_SOLVER MT - PERIODIC NONE - &MT - &END - &END - - + &END XC &END DFT - &SUBSYS &CELL ABC 8.00 8.00 8.00 PERIODIC NONE &END CELL - + &COLVAR + &COORDINATION + ATOMS_FROM 3 + ATOMS_TO 2 + ND 16 + NN 10 + R_0 [angstrom] 1.1 + &END COORDINATION + &END COLVAR &COORD - N 0.00 0.000 0.0 - C 1.220 -0.000 0.0 - H 2.1000 0.000 0.0 + N 0.00 0.000 0.0 + C 1.220 -0.000 0.0 + H 2.1000 0.000 0.0 &END COORD - &KIND N BASIS_SET DZVP-GTH POTENTIAL GTH-PADE-q5 &END KIND - &KIND C BASIS_SET DZVP-GTH POTENTIAL GTH-PADE-q4 &END KIND - &KIND H BASIS_SET DZVP-GTH POTENTIAL GTH-PADE-q1 &END KIND - - &COLVAR - &COORDINATION - ATOMS_FROM 3 - ATOMS_TO 2 - R_0 [angstrom] 1.1 - NN 10 - ND 16 - &END COORDINATION - &END COLVAR - - &END SUBSYS - &END FORCE_EVAL - -&GLOBAL - PROJECT hcn_coord - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL - -&MOTION - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP 0.5 - TEMPERATURE 50.0 - TEMP_TOL 100 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 100.0 - MTS 2 - &END NOSE - &END - &END MD - &FREE_ENERGY - &METADYN - DO_HILLS - LAGRANGE - NT_HILLS 3 - WW 1.0e-3 - &METAVAR - LAMBDA 0.8 - MASS 50.0 - SCALE 0.02 - COLVAR 1 - &END METAVAR - &PRINT - &COLVAR - COMMON_ITERATION_LEVELS 3 - &EACH - MD 1 - &END - &END - &HILLS - COMMON_ITERATION_LEVELS 3 - &EACH - MD 1 - &END - &END - &END - &END METADYN - &END - &PRINT - &RESTART - &EACH - MD 1 - &END - &END - &END -&END MOTION -&EXT_RESTART - RESTART_FILE_NAME hcn_md-1.restart - RESTART_COUNTERS F - RESTART_POS T - RESTART_VEL T - RESTART_THERMOSTAT T -&END EXT_RESTART diff --git a/tests/QS/regtest-gpw-2-3/hcn_ts.inp b/tests/QS/regtest-gpw-2-3/hcn_ts.inp index f8e649be5f..ae82174579 100644 --- a/tests/QS/regtest-gpw-2-3/hcn_ts.inp +++ b/tests/QS/regtest-gpw-2-3/hcn_ts.inp @@ -1,80 +1,3 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 50 - &END MGRID - &QS - EXTRAPOLATION_ORDER 3 - &END QS - &SCF - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 10 - EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - N_DIIS 7 - &END OT - - &OUTER_SCF - MAX_SCF 1 - EPS_SCF 1.0E-06 - &END OUTER_SCF - &PRINT - &RESTART - LOG_PRINT_KEY - &END - &END - &END SCF - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &POISSON - POISSON_SOLVER MT - PERIODIC NONE - &MT - &END - &END - - - &END DFT - - &SUBSYS - &CELL - ABC 10.00 10.00 10.00 - PERIODIC NONE - &END CELL - - &COORD - N -0.0005 0.0003 0.0 - C 1.220 -0.0003 0.0 - H 0.8654 1.1478 0.0 - &END COORD - - &KIND N - BASIS_SET DZVP-GTH - POTENTIAL GTH-PADE-q5 - &END KIND - - &KIND C - BASIS_SET DZVP-GTH - POTENTIAL GTH-PADE-q4 - &END KIND - - &KIND H - BASIS_SET DZVP-GTH - POTENTIAL GTH-PADE-q1 - &END KIND - - &END SUBSYS - -&END FORCE_EVAL - &GLOBAL PROJECT HCN-TS RUN_TYPE GEO_OPT @@ -82,44 +5,106 @@ &MOTION &GEO_OPT - TYPE TRANSITION_STATE MAX_ITER 1 OPTIMIZER CG + TYPE TRANSITION_STATE &CG MAX_STEEP_STEPS 1 &LINE_SEARCH TYPE 2PNT &END LINE_SEARCH &END CG - &TRANSITION_STATE METHOD DIMER &DIMER - DR 0.0001 ANGLE_TOLERANCE [deg] 0.1 + DR 0.0001 INTERPOLATE_GRADIENT &ROT_OPT - OPTIMIZER CG MAX_ITER 1 + OPTIMIZER CG &CG MAX_STEEP_STEPS 0 &LINE_SEARCH TYPE 2PNT - &END - &END - &END - &END - &END + &END LINE_SEARCH + &END CG + &END ROT_OPT + &END DIMER + &END TRANSITION_STATE &END GEO_OPT &PRINT &RESTART - &EACH - GEO_OPT 1 - &END - &END - &END + &EACH + GEO_OPT 1 + &END EACH + &END RESTART + &END PRINT &END MOTION - - - +&FORCE_EVAL + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + &MGRID + CUTOFF 50 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &MT + &END MT + &END POISSON + &QS + EXTRAPOLATION_ORDER 3 + &END QS + &SCF + EPS_SCF 1.0E-6 + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 10 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + N_DIIS 7 + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-06 + MAX_SCF 1 + &END OUTER_SCF + &PRINT + &RESTART + LOG_PRINT_KEY + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 10.00 10.00 10.00 + PERIODIC NONE + &END CELL + &COORD + N -0.0005 0.0003 0.0 + C 1.220 -0.0003 0.0 + H 0.8654 1.1478 0.0 + &END COORD + &KIND N + BASIS_SET DZVP-GTH + POTENTIAL GTH-PADE-q5 + &END KIND + &KIND C + BASIS_SET DZVP-GTH + POTENTIAL GTH-PADE-q4 + &END KIND + &KIND H + BASIS_SET DZVP-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-2-3/hcn_ts_fix_e.inp b/tests/QS/regtest-gpw-2-3/hcn_ts_fix_e.inp index 0d71d966a4..5c674751da 100644 --- a/tests/QS/regtest-gpw-2-3/hcn_ts_fix_e.inp +++ b/tests/QS/regtest-gpw-2-3/hcn_ts_fix_e.inp @@ -1,3 +1,54 @@ +&GLOBAL + PROJECT HCN-TS-FIX + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &CONSTRAINT + &FIXED_ATOMS + COMPONENTS_TO_FIX XYZ + LIST 2..2 + &END FIXED_ATOMS + &END CONSTRAINT + &GEO_OPT + MAX_ITER 2 + OPTIMIZER CG + TYPE TRANSITION_STATE + &CG + MAX_STEEP_STEPS 1 + &LINE_SEARCH + TYPE 2PNT + &END LINE_SEARCH + &END CG + &TRANSITION_STATE + METHOD DIMER + &DIMER + ANGLE_TOLERANCE [deg] 0.1 + DR 0.0001 + # INTERPOLATE_GRADIENT + &ROT_OPT + MAX_ITER 1 + OPTIMIZER CG + &CG + MAX_STEEP_STEPS 0 + &LINE_SEARCH + TYPE 2PNT + &END LINE_SEARCH + &END CG + &END ROT_OPT + &END DIMER + &END TRANSITION_STATE + &END GEO_OPT + &PRINT + &TRAJECTORY + FILENAME __STD_OUT__ + &EACH + GEO_OPT 1 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -6,6 +57,12 @@ &MGRID CUTOFF 50 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &MT + &END MT + &END POISSON &QS EXTRAPOLATION_ORDER 3 &END QS @@ -15,13 +72,13 @@ MAX_SCF 10 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_SINGLE_INVERSE MINIMIZER DIIS N_DIIS 7 + PRECONDITIONER FULL_SINGLE_INVERSE &END OT &OUTER_SCF - MAX_SCF 1 EPS_SCF 1.0E-06 + MAX_SCF 1 &END OUTER_SCF &PRINT &RESTART @@ -33,12 +90,6 @@ &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &POISSON - POISSON_SOLVER MT - PERIODIC NONE - &MT - &END MT - &END POISSON &END DFT &SUBSYS &CELL @@ -64,56 +115,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT HCN-TS-FIX - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - TYPE TRANSITION_STATE - MAX_ITER 2 - OPTIMIZER CG - &CG - MAX_STEEP_STEPS 1 - &LINE_SEARCH - TYPE 2PNT - &END LINE_SEARCH - &END CG - &TRANSITION_STATE - METHOD DIMER - &DIMER - DR 0.0001 - ANGLE_TOLERANCE [deg] 0.1 -# INTERPOLATE_GRADIENT - &ROT_OPT - OPTIMIZER CG - MAX_ITER 1 - &CG - MAX_STEEP_STEPS 0 - &LINE_SEARCH - TYPE 2PNT - &END LINE_SEARCH - &END CG - &END ROT_OPT - &END DIMER - &END TRANSITION_STATE - &END GEO_OPT - &CONSTRAINT - &FIXED_ATOMS - COMPONENTS_TO_FIX XYZ - LIST 2..2 - &END FIXED_ATOMS - &END CONSTRAINT - &PRINT - &TRAJECTORY - FILENAME __STD_OUT__ - &EACH - GEO_OPT 1 - &END EACH - &END TRAJECTORY - &END PRINT -&END MOTION - - - - diff --git a/tests/QS/regtest-gpw-2-3/hcn_ts_fix_x.inp b/tests/QS/regtest-gpw-2-3/hcn_ts_fix_x.inp index 0d71d966a4..5c674751da 100644 --- a/tests/QS/regtest-gpw-2-3/hcn_ts_fix_x.inp +++ b/tests/QS/regtest-gpw-2-3/hcn_ts_fix_x.inp @@ -1,3 +1,54 @@ +&GLOBAL + PROJECT HCN-TS-FIX + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &CONSTRAINT + &FIXED_ATOMS + COMPONENTS_TO_FIX XYZ + LIST 2..2 + &END FIXED_ATOMS + &END CONSTRAINT + &GEO_OPT + MAX_ITER 2 + OPTIMIZER CG + TYPE TRANSITION_STATE + &CG + MAX_STEEP_STEPS 1 + &LINE_SEARCH + TYPE 2PNT + &END LINE_SEARCH + &END CG + &TRANSITION_STATE + METHOD DIMER + &DIMER + ANGLE_TOLERANCE [deg] 0.1 + DR 0.0001 + # INTERPOLATE_GRADIENT + &ROT_OPT + MAX_ITER 1 + OPTIMIZER CG + &CG + MAX_STEEP_STEPS 0 + &LINE_SEARCH + TYPE 2PNT + &END LINE_SEARCH + &END CG + &END ROT_OPT + &END DIMER + &END TRANSITION_STATE + &END GEO_OPT + &PRINT + &TRAJECTORY + FILENAME __STD_OUT__ + &EACH + GEO_OPT 1 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -6,6 +57,12 @@ &MGRID CUTOFF 50 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &MT + &END MT + &END POISSON &QS EXTRAPOLATION_ORDER 3 &END QS @@ -15,13 +72,13 @@ MAX_SCF 10 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_SINGLE_INVERSE MINIMIZER DIIS N_DIIS 7 + PRECONDITIONER FULL_SINGLE_INVERSE &END OT &OUTER_SCF - MAX_SCF 1 EPS_SCF 1.0E-06 + MAX_SCF 1 &END OUTER_SCF &PRINT &RESTART @@ -33,12 +90,6 @@ &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &POISSON - POISSON_SOLVER MT - PERIODIC NONE - &MT - &END MT - &END POISSON &END DFT &SUBSYS &CELL @@ -64,56 +115,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT HCN-TS-FIX - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - TYPE TRANSITION_STATE - MAX_ITER 2 - OPTIMIZER CG - &CG - MAX_STEEP_STEPS 1 - &LINE_SEARCH - TYPE 2PNT - &END LINE_SEARCH - &END CG - &TRANSITION_STATE - METHOD DIMER - &DIMER - DR 0.0001 - ANGLE_TOLERANCE [deg] 0.1 -# INTERPOLATE_GRADIENT - &ROT_OPT - OPTIMIZER CG - MAX_ITER 1 - &CG - MAX_STEEP_STEPS 0 - &LINE_SEARCH - TYPE 2PNT - &END LINE_SEARCH - &END CG - &END ROT_OPT - &END DIMER - &END TRANSITION_STATE - &END GEO_OPT - &CONSTRAINT - &FIXED_ATOMS - COMPONENTS_TO_FIX XYZ - LIST 2..2 - &END FIXED_ATOMS - &END CONSTRAINT - &PRINT - &TRAJECTORY - FILENAME __STD_OUT__ - &EACH - GEO_OPT 1 - &END EACH - &END TRAJECTORY - &END PRINT -&END MOTION - - - - diff --git a/tests/QS/regtest-gpw-2-3/hcn_ts_fix_y.inp b/tests/QS/regtest-gpw-2-3/hcn_ts_fix_y.inp index 0d71d966a4..5c674751da 100644 --- a/tests/QS/regtest-gpw-2-3/hcn_ts_fix_y.inp +++ b/tests/QS/regtest-gpw-2-3/hcn_ts_fix_y.inp @@ -1,3 +1,54 @@ +&GLOBAL + PROJECT HCN-TS-FIX + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &CONSTRAINT + &FIXED_ATOMS + COMPONENTS_TO_FIX XYZ + LIST 2..2 + &END FIXED_ATOMS + &END CONSTRAINT + &GEO_OPT + MAX_ITER 2 + OPTIMIZER CG + TYPE TRANSITION_STATE + &CG + MAX_STEEP_STEPS 1 + &LINE_SEARCH + TYPE 2PNT + &END LINE_SEARCH + &END CG + &TRANSITION_STATE + METHOD DIMER + &DIMER + ANGLE_TOLERANCE [deg] 0.1 + DR 0.0001 + # INTERPOLATE_GRADIENT + &ROT_OPT + MAX_ITER 1 + OPTIMIZER CG + &CG + MAX_STEEP_STEPS 0 + &LINE_SEARCH + TYPE 2PNT + &END LINE_SEARCH + &END CG + &END ROT_OPT + &END DIMER + &END TRANSITION_STATE + &END GEO_OPT + &PRINT + &TRAJECTORY + FILENAME __STD_OUT__ + &EACH + GEO_OPT 1 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -6,6 +57,12 @@ &MGRID CUTOFF 50 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &MT + &END MT + &END POISSON &QS EXTRAPOLATION_ORDER 3 &END QS @@ -15,13 +72,13 @@ MAX_SCF 10 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_SINGLE_INVERSE MINIMIZER DIIS N_DIIS 7 + PRECONDITIONER FULL_SINGLE_INVERSE &END OT &OUTER_SCF - MAX_SCF 1 EPS_SCF 1.0E-06 + MAX_SCF 1 &END OUTER_SCF &PRINT &RESTART @@ -33,12 +90,6 @@ &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &POISSON - POISSON_SOLVER MT - PERIODIC NONE - &MT - &END MT - &END POISSON &END DFT &SUBSYS &CELL @@ -64,56 +115,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT HCN-TS-FIX - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - TYPE TRANSITION_STATE - MAX_ITER 2 - OPTIMIZER CG - &CG - MAX_STEEP_STEPS 1 - &LINE_SEARCH - TYPE 2PNT - &END LINE_SEARCH - &END CG - &TRANSITION_STATE - METHOD DIMER - &DIMER - DR 0.0001 - ANGLE_TOLERANCE [deg] 0.1 -# INTERPOLATE_GRADIENT - &ROT_OPT - OPTIMIZER CG - MAX_ITER 1 - &CG - MAX_STEEP_STEPS 0 - &LINE_SEARCH - TYPE 2PNT - &END LINE_SEARCH - &END CG - &END ROT_OPT - &END DIMER - &END TRANSITION_STATE - &END GEO_OPT - &CONSTRAINT - &FIXED_ATOMS - COMPONENTS_TO_FIX XYZ - LIST 2..2 - &END FIXED_ATOMS - &END CONSTRAINT - &PRINT - &TRAJECTORY - FILENAME __STD_OUT__ - &EACH - GEO_OPT 1 - &END EACH - &END TRAJECTORY - &END PRINT -&END MOTION - - - - diff --git a/tests/QS/regtest-gpw-2-3/hcn_ts_fix_z.inp b/tests/QS/regtest-gpw-2-3/hcn_ts_fix_z.inp index 0d71d966a4..5c674751da 100644 --- a/tests/QS/regtest-gpw-2-3/hcn_ts_fix_z.inp +++ b/tests/QS/regtest-gpw-2-3/hcn_ts_fix_z.inp @@ -1,3 +1,54 @@ +&GLOBAL + PROJECT HCN-TS-FIX + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &CONSTRAINT + &FIXED_ATOMS + COMPONENTS_TO_FIX XYZ + LIST 2..2 + &END FIXED_ATOMS + &END CONSTRAINT + &GEO_OPT + MAX_ITER 2 + OPTIMIZER CG + TYPE TRANSITION_STATE + &CG + MAX_STEEP_STEPS 1 + &LINE_SEARCH + TYPE 2PNT + &END LINE_SEARCH + &END CG + &TRANSITION_STATE + METHOD DIMER + &DIMER + ANGLE_TOLERANCE [deg] 0.1 + DR 0.0001 + # INTERPOLATE_GRADIENT + &ROT_OPT + MAX_ITER 1 + OPTIMIZER CG + &CG + MAX_STEEP_STEPS 0 + &LINE_SEARCH + TYPE 2PNT + &END LINE_SEARCH + &END CG + &END ROT_OPT + &END DIMER + &END TRANSITION_STATE + &END GEO_OPT + &PRINT + &TRAJECTORY + FILENAME __STD_OUT__ + &EACH + GEO_OPT 1 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -6,6 +57,12 @@ &MGRID CUTOFF 50 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &MT + &END MT + &END POISSON &QS EXTRAPOLATION_ORDER 3 &END QS @@ -15,13 +72,13 @@ MAX_SCF 10 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_SINGLE_INVERSE MINIMIZER DIIS N_DIIS 7 + PRECONDITIONER FULL_SINGLE_INVERSE &END OT &OUTER_SCF - MAX_SCF 1 EPS_SCF 1.0E-06 + MAX_SCF 1 &END OUTER_SCF &PRINT &RESTART @@ -33,12 +90,6 @@ &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &POISSON - POISSON_SOLVER MT - PERIODIC NONE - &MT - &END MT - &END POISSON &END DFT &SUBSYS &CELL @@ -64,56 +115,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT HCN-TS-FIX - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - TYPE TRANSITION_STATE - MAX_ITER 2 - OPTIMIZER CG - &CG - MAX_STEEP_STEPS 1 - &LINE_SEARCH - TYPE 2PNT - &END LINE_SEARCH - &END CG - &TRANSITION_STATE - METHOD DIMER - &DIMER - DR 0.0001 - ANGLE_TOLERANCE [deg] 0.1 -# INTERPOLATE_GRADIENT - &ROT_OPT - OPTIMIZER CG - MAX_ITER 1 - &CG - MAX_STEEP_STEPS 0 - &LINE_SEARCH - TYPE 2PNT - &END LINE_SEARCH - &END CG - &END ROT_OPT - &END DIMER - &END TRANSITION_STATE - &END GEO_OPT - &CONSTRAINT - &FIXED_ATOMS - COMPONENTS_TO_FIX XYZ - LIST 2..2 - &END FIXED_ATOMS - &END CONSTRAINT - &PRINT - &TRAJECTORY - FILENAME __STD_OUT__ - &EACH - GEO_OPT 1 - &END EACH - &END TRAJECTORY - &END PRINT -&END MOTION - - - - diff --git a/tests/QS/regtest-gpw-2-3/hcn_ts_kdimer.inp b/tests/QS/regtest-gpw-2-3/hcn_ts_kdimer.inp index 5e2d27135e..e76c855f0f 100644 --- a/tests/QS/regtest-gpw-2-3/hcn_ts_kdimer.inp +++ b/tests/QS/regtest-gpw-2-3/hcn_ts_kdimer.inp @@ -1,11 +1,63 @@ +&GLOBAL + PROJECT HCN-TS-K-DIMER + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + OPTIMIZER CG + TYPE TRANSITION_STATE + &CG + MAX_STEEP_STEPS 1 + &LINE_SEARCH + TYPE 2PNT + &END LINE_SEARCH + &END CG + &TRANSITION_STATE + METHOD DIMER + &DIMER + ANGLE_TOLERANCE [deg] 0.1 + BETA 5. + DR 0.001 + INTERPOLATE_GRADIENT T + K-DIMER T + &ROT_OPT + MAX_ITER 1 + OPTIMIZER CG + &CG + MAX_STEEP_STEPS 0 + &LINE_SEARCH + TYPE 2PNT + &END LINE_SEARCH + &END CG + &END ROT_OPT + &END DIMER + &END TRANSITION_STATE + &END GEO_OPT + &PRINT + &RESTART + &EACH + GEO_OPT 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &MT + &END MT + &END POISSON &QS EXTRAPOLATION_ORDER 3 &END QS @@ -15,113 +67,46 @@ MAX_SCF 10 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_SINGLE_INVERSE MINIMIZER DIIS N_DIIS 7 + PRECONDITIONER FULL_SINGLE_INVERSE &END OT - &OUTER_SCF - MAX_SCF 1 EPS_SCF 1.0E-06 + MAX_SCF 1 &END OUTER_SCF &PRINT &RESTART LOG_PRINT_KEY - &END - &END - &END SCF - &XC + &END RESTART + &END PRINT + &END SCF + &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL - &END XC - &POISSON - POISSON_SOLVER MT - PERIODIC NONE - &MT - &END - &END - - + &END XC &END DFT - &SUBSYS &CELL ABC 10.00 10.00 10.00 PERIODIC NONE &END CELL - &COORD - N -0.0005 0.0003 0.0 - C 1.220 -0.0003 0.0 - H 0.8654 1.1478 0.0 + N -0.0005 0.0003 0.0 + C 1.220 -0.0003 0.0 + H 0.8654 1.1478 0.0 &END COORD - &KIND N BASIS_SET DZVP-GTH POTENTIAL GTH-PADE-q5 &END KIND - &KIND C BASIS_SET DZVP-GTH POTENTIAL GTH-PADE-q4 &END KIND - &KIND H BASIS_SET DZVP-GTH POTENTIAL GTH-PADE-q1 &END KIND - &END SUBSYS - &END FORCE_EVAL - -&GLOBAL - PROJECT HCN-TS-K-DIMER - RUN_TYPE GEO_OPT -&END GLOBAL - -&MOTION - &GEO_OPT - TYPE TRANSITION_STATE - MAX_ITER 1 - OPTIMIZER CG - &CG - MAX_STEEP_STEPS 1 - &LINE_SEARCH - TYPE 2PNT - &END LINE_SEARCH - &END CG - - &TRANSITION_STATE - METHOD DIMER - &DIMER - DR 0.001 - ANGLE_TOLERANCE [deg] 0.1 - INTERPOLATE_GRADIENT T - K-DIMER T - BETA 5. - &ROT_OPT - OPTIMIZER CG - MAX_ITER 1 - &CG - MAX_STEEP_STEPS 0 - &LINE_SEARCH - TYPE 2PNT - &END - &END - &END - &END - &END - &END GEO_OPT - &PRINT - &RESTART - &EACH - GEO_OPT 1 - &END - &END - &END -&END MOTION - - - - diff --git a/tests/QS/regtest-gpw-2-3/hcn_ts_r.inp b/tests/QS/regtest-gpw-2-3/hcn_ts_r.inp index 500a2c36fc..561754429d 100644 --- a/tests/QS/regtest-gpw-2-3/hcn_ts_r.inp +++ b/tests/QS/regtest-gpw-2-3/hcn_ts_r.inp @@ -1,119 +1,108 @@ -#CPQA DEPENDS hcn_ts.inp - -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 50 - &END MGRID - &QS - EXTRAPOLATION_ORDER 3 - &END QS - &SCF - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 10 - EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - N_DIIS 7 - &END OT - - &OUTER_SCF - MAX_SCF 1 - EPS_SCF 1.0E-06 - &END OUTER_SCF - &PRINT - &RESTART - LOG_PRINT_KEY - &END - &END - &END SCF - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &POISSON - POISSON_SOLVER MT - PERIODIC NONE - &MT - &END - &END - - - &END DFT - - &SUBSYS - &CELL - ABC 10.00 10.00 10.00 - PERIODIC NONE - &END CELL - - &COORD - N -0.0005 0.0003 0.0 - C 1.220 -0.0003 0.0 - H 0.8654 1.1478 0.0 - &END COORD - - &KIND N - BASIS_SET DZVP-GTH - POTENTIAL GTH-PADE-q5 - &END KIND - - &KIND C - BASIS_SET DZVP-GTH - POTENTIAL GTH-PADE-q4 - &END KIND - - &KIND H - BASIS_SET DZVP-GTH - POTENTIAL GTH-PADE-q1 - &END KIND - - &END SUBSYS - -&END FORCE_EVAL - &GLOBAL PROJECT HCN-TS RUN_TYPE GEO_OPT &END GLOBAL +&EXT_RESTART + RESTART_FILE_NAME HCN-TS-1.restart +&END EXT_RESTART + &MOTION &GEO_OPT - TYPE TRANSITION_STATE MAX_ITER 2 OPTIMIZER CG + TYPE TRANSITION_STATE &CG MAX_STEEP_STEPS 2 &LINE_SEARCH TYPE 2PNT &END LINE_SEARCH &END CG - &TRANSITION_STATE METHOD DIMER &DIMER - DR 0.0001 ANGLE_TOLERANCE [deg] 0.1 + DR 0.0001 INTERPOLATE_GRADIENT &ROT_OPT - OPTIMIZER CG MAX_ITER 1 + OPTIMIZER CG &CG MAX_STEEP_STEPS 0 &LINE_SEARCH TYPE 2PNT - &END - &END - &END - &END - &END + &END LINE_SEARCH + &END CG + &END ROT_OPT + &END DIMER + &END TRANSITION_STATE &END GEO_OPT &END MOTION -&EXT_RESTART - RESTART_FILE_NAME HCN-TS-1.restart -&END + +#CPQA DEPENDS hcn_ts.inp +&FORCE_EVAL + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + &MGRID + CUTOFF 50 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &MT + &END MT + &END POISSON + &QS + EXTRAPOLATION_ORDER 3 + &END QS + &SCF + EPS_SCF 1.0E-6 + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 10 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + N_DIIS 7 + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-06 + MAX_SCF 1 + &END OUTER_SCF + &PRINT + &RESTART + LOG_PRINT_KEY + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 10.00 10.00 10.00 + PERIODIC NONE + &END CELL + &COORD + N -0.0005 0.0003 0.0 + C 1.220 -0.0003 0.0 + H 0.8654 1.1478 0.0 + &END COORD + &KIND N + BASIS_SET DZVP-GTH + POTENTIAL GTH-PADE-q5 + &END KIND + &KIND C + BASIS_SET DZVP-GTH + POTENTIAL GTH-PADE-q4 + &END KIND + &KIND H + BASIS_SET DZVP-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-3/2H2O_bsse.inp b/tests/QS/regtest-gpw-3/2H2O_bsse.inp index ffae915978..8de0349d01 100644 --- a/tests/QS/regtest-gpw-3/2H2O_bsse.inp +++ b/tests/QS/regtest-gpw-3/2H2O_bsse.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_BSSE + RUN_TYPE BSSE +&END GLOBAL &FORCE_EVAL METHOD Quickstep @@ -34,12 +39,12 @@ ABC 10.0 10.0 10.0 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 &END COORD &KIND H_ghost BASIS_SET DZVP-GTH-PADE @@ -59,8 +64,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_BSSE - RUN_TYPE BSSE - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gpw-3/2H2O_bsse_r.inp b/tests/QS/regtest-gpw-3/2H2O_bsse_r.inp index f5d862dd09..c10391ceaa 100644 --- a/tests/QS/regtest-gpw-3/2H2O_bsse_r.inp +++ b/tests/QS/regtest-gpw-3/2H2O_bsse_r.inp @@ -1,5 +1,15 @@ -#CPQA DEPENDS 2H2O_bsse.inp +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O + RUN_TYPE BSSE +&END GLOBAL +&EXT_RESTART + RESTART_BSSE + RESTART_FILE_NAME H2O_BSSE-1_2.restart +&END EXT_RESTART + +#CPQA DEPENDS 2H2O_bsse.inp &FORCE_EVAL METHOD Quickstep &BSSE @@ -35,12 +45,12 @@ ABC 10.0 10.0 10.0 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 &END COORD &KIND H_ghost BASIS_SET DZVP-GTH-PADE @@ -60,13 +70,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT H2O - RUN_TYPE BSSE - PRINT_LEVEL LOW -&END GLOBAL -&EXT_RESTART - RESTART_FILE_NAME H2O_BSSE-1_2.restart - RESTART_BSSE -&END diff --git a/tests/QS/regtest-gpw-3/3H2O_bsse.inp b/tests/QS/regtest-gpw-3/3H2O_bsse.inp index 7d93ab7fd2..db1c6f8ac3 100644 --- a/tests/QS/regtest-gpw-3/3H2O_bsse.inp +++ b/tests/QS/regtest-gpw-3/3H2O_bsse.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT 3H2O_bsse + RUN_TYPE BSSE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &BSSE @@ -37,15 +43,15 @@ ABC 10.0 10.0 10.0 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.447990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &KIND H_ghost BASIS_SET DZVP-GTH-PADE @@ -65,8 +71,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT 3H2O_bsse - RUN_TYPE BSSE - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gpw-3/3H2O_bsse_multi_LIST.inp b/tests/QS/regtest-gpw-3/3H2O_bsse_multi_LIST.inp index 84daeaa374..4973f7eeb2 100644 --- a/tests/QS/regtest-gpw-3/3H2O_bsse_multi_LIST.inp +++ b/tests/QS/regtest-gpw-3/3H2O_bsse_multi_LIST.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT 3H2O_bsse + RUN_TYPE BSSE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &BSSE @@ -40,15 +46,15 @@ ABC 10.0 10.0 10.0 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.447990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &KIND H_ghost BASIS_SET DZVP-GTH-PADE @@ -68,8 +74,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT 3H2O_bsse - RUN_TYPE BSSE - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gpw-3/CH3OH.inp b/tests/QS/regtest-gpw-3/CH3OH.inp index 18440cb755..338757dfd8 100644 --- a/tests/QS/regtest-gpw-3/CH3OH.inp +++ b/tests/QS/regtest-gpw-3/CH3OH.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH3OH +&END GLOBAL + ! ! increase cutoff and max_scf for an example of resp fitting ! @@ -9,6 +14,10 @@ &MGRID CUTOFF 20 &END MGRID + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON &QS EPS_DEFAULT 1.0E-12 &END QS @@ -18,31 +27,56 @@ MAX_SCF 1 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 + ENERGY_GAP 0.001 + PRECONDITIONER FULL_ALL &END OT &END SCF &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - PSOLVER MT - &END &END DFT + &PROPERTIES + &FIT_CHARGE + &END FIT_CHARGE + &RESP + STRIDE 3 + ! fix methyl carbons to be equivalent + &CONSTRAINT + ATOM_COEF 1.0 -1.0 + ATOM_LIST 3 4 + TARGET 0.0 + &END CONSTRAINT + &CONSTRAINT + ATOM_COEF 1.0 -1.0 + ATOM_LIST 3 5 + TARGET 0.0 + &END CONSTRAINT + ! restraint the value of the carbon to its DDAPC value + &RESTRAINT + ATOM_COEF 1.0 + ATOM_LIST 1 + STRENGTH 0.0001 + TARGET 0.569796 + &END RESTRAINT + &SPHERE_SAMPLING + RMAX 2.5 + RMIN 2.1 + &END SPHERE_SAMPLING + &END RESP + &END PROPERTIES &SUBSYS &CELL ABC 16.0 16.0 16.0 PERIODIC NONE &END CELL &COORD -C -0.0458 0.6537 0.0000 -O -0.0458 -0.7445 0.0000 -H -1.0815 0.9731 0.0000 -H 0.4413 1.0630 0.8859 -H 0.4413 1.0630 -0.8859 -H 0.8395 -1.0657 0.0000 + C -0.0458 0.6537 0.0000 + O -0.0458 -0.7445 0.0000 + H -1.0815 0.9731 0.0000 + H 0.4413 1.0630 0.8859 + H 0.4413 1.0630 -0.8859 + H 0.8395 -1.0657 0.0000 &END COORD &KIND C BASIS_SET DZVP-GTH-BLYP @@ -57,37 +91,4 @@ H 0.8395 -1.0657 0.0000 POTENTIAL GTH-BLYP-q1 &END KIND &END SUBSYS - &PROPERTIES - &RESP - &SPHERE_SAMPLING - RMIN 2.1 - RMAX 2.5 - &END - STRIDE 3 - ! fix methyl carbons to be equivalent - &CONSTRAINT - ATOM_LIST 3 4 - ATOM_COEF 1.0 -1.0 - TARGET 0.0 - &END - &CONSTRAINT - ATOM_LIST 3 5 - ATOM_COEF 1.0 -1.0 - TARGET 0.0 - &END - ! restraint the value of the carbon to its DDAPC value - &RESTRAINT - ATOM_LIST 1 - ATOM_COEF 1.0 - TARGET 0.569796 - STRENGTH 0.0001 - &END - &END - &FIT_CHARGE - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT CH3OH - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gpw-3/CN-lowdin.inp b/tests/QS/regtest-gpw-3/CN-lowdin.inp index de8b1d6b1c..2529b64af1 100644 --- a/tests/QS/regtest-gpw-3/CN-lowdin.inp +++ b/tests/QS/regtest-gpw-3/CN-lowdin.inp @@ -1,12 +1,21 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CN-lowdin +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 150 &END MGRID + &PRINT + &LOWDIN + &END LOWDIN + &END PRINT &QS &END QS &SCF @@ -18,18 +27,14 @@ &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &PRINT - &LOWDIN - &END - &END &END DFT &SUBSYS &CELL ABC 8.0 5.0 5.0 &END CELL &COORD - N 0.0 0.0 0.0 - C 2.0 0.0 0.0 + N 0.0 0.0 0.0 + C 2.0 0.0 0.0 &END COORD &KIND C BASIS_SET DZVP-GTH-PADE @@ -41,7 +46,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CN-lowdin - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gpw-3/CN.inp b/tests/QS/regtest-gpw-3/CN.inp index dbe1a8d27f..acc5f43378 100644 --- a/tests/QS/regtest-gpw-3/CN.inp +++ b/tests/QS/regtest-gpw-3/CN.inp @@ -1,9 +1,14 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CN +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 150 &END MGRID @@ -24,8 +29,8 @@ ABC 8.0 5.0 5.0 &END CELL &COORD - N 0.0 0.0 0.0 - C 2.0 0.0 0.0 + N 0.0 0.0 0.0 + C 2.0 0.0 0.0 &END COORD &KIND C BASIS_SET DZVP-GTH-PADE @@ -37,7 +42,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CN - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gpw-3/CeO2.inp b/tests/QS/regtest-gpw-3/CeO2.inp index c27de7c844..9856f827d0 100644 --- a/tests/QS/regtest-gpw-3/CeO2.inp +++ b/tests/QS/regtest-gpw-3/CeO2.inp @@ -3,16 +3,17 @@ PROJECT CeO2 RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT_LnPP2 BASIS_SET_FILE_NAME BASIS_MOLOPT + LSD POTENTIAL_FILE_NAME LnPP2_POTENTIALS &MGRID CUTOFF 200 &END MGRID - LSD &QS EPS_DEFAULT 1.0E-10 &END QS @@ -21,11 +22,11 @@ EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 1 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.4 - &END SCF_GUESS ATOMIC + &MIXING + ALPHA 0.4 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &XC &XC_FUNCTIONAL PADE @@ -37,19 +38,19 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O 4.0228803491 2.7977916410 2.5000000000 - O 1.3169288336 3.4299242970 2.5000000000 - Ce 2.5013534637 2.1910810483 2.5000000000 + O 4.0228803491 2.7977916410 2.5000000000 + O 1.3169288336 3.4299242970 2.5000000000 + Ce 2.5013534637 2.1910810483 2.5000000000 &END COORD &KIND O BASIS_SET DZVP-MOLOPT-GTH-q6 POTENTIAL_TYPE GTH - &POTENTIAL - 2 4 - 0.24762086 2 -16.58031797 2.39570092 - 2 - 0.22178614 1 18.26691718 - 0.25682890 0 + &POTENTIAL + 2 4 + 0.24762086 2 -16.58031797 2.39570092 + 2 + 0.22178614 1 18.26691718 + 0.25682890 0 &END POTENTIAL &END KIND &KIND Ce diff --git a/tests/QS/regtest-gpw-3/H+-bloechl.inp b/tests/QS/regtest-gpw-3/H+-bloechl.inp index 3e183ef909..51844f8090 100644 --- a/tests/QS/regtest-gpw-3/H+-bloechl.inp +++ b/tests/QS/regtest-gpw-3/H+-bloechl.inp @@ -1,9 +1,23 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H+-bloechl +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 0 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL CHARGE +1 + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID @@ -11,9 +25,9 @@ PERIODIC NONE POISSON_SOLVER MULTIPOLE &MULTIPOLE + ANALYTICAL_GTERM EWALD_PRECISION 0.00000001 RCUT 3.0 - ANALYTICAL_GTERM &END MULTIPOLE &END POISSON &QS @@ -34,7 +48,7 @@ ABC 10.0 10.0 10.0 &END CELL &COORD - H 5.0000 5.0000 5.0000 + H 5.0000 5.0000 5.0000 &END COORD &KIND H BASIS_SET DZV-GTH-PADE @@ -42,15 +56,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H+-bloechl - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 0 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-gpw-3/H+.TI.inp b/tests/QS/regtest-gpw-3/H+.TI.inp index a14b00ed14..6c048cf2e5 100644 --- a/tests/QS/regtest-gpw-3/H+.TI.inp +++ b/tests/QS/regtest-gpw-3/H+.TI.inp @@ -1,9 +1,23 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H+.TI +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 0 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL CHARGE +1 + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID @@ -33,7 +47,7 @@ ABC 10.0 10.0 10.0 &END CELL &COORD - H 0.0000 0.0000 0.0000 + H 0.0000 0.0000 0.0000 &END COORD &KIND H BASIS_SET DZV-GTH-PADE @@ -41,15 +55,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H+.TI - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 0 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-gpw-3/H+.inp b/tests/QS/regtest-gpw-3/H+.inp index 10dab8a520..ed4a18ed7e 100644 --- a/tests/QS/regtest-gpw-3/H+.inp +++ b/tests/QS/regtest-gpw-3/H+.inp @@ -1,9 +1,23 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H+ +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 0 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL CHARGE +1 + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID @@ -33,7 +47,7 @@ ABC 10.0 10.0 10.0 &END CELL &COORD - H 5.0000 5.0000 5.0000 + H 5.0000 5.0000 5.0000 &END COORD &KIND H BASIS_SET DZV-GTH-PADE @@ -41,15 +55,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H+ - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 0 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-gpw-3/H+solv1.inp b/tests/QS/regtest-gpw-3/H+solv1.inp index 39ee2eed3b..8ee81ec838 100644 --- a/tests/QS/regtest-gpw-3/H+solv1.inp +++ b/tests/QS/regtest-gpw-3/H+solv1.inp @@ -1,22 +1,41 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H+solv1 + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_STRESS_TENSOR F +&END DEBUG + +&MOTION + &MD + ENSEMBLE NVE + STEPS 0 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep + STRESS_TENSOR NONE &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL CHARGE +1 + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID - &SCRF - EPS_OUT 100.0 - LMAX 3 - &SPHERE - RADIUS [angstrom] 3.0 - &CENTER - XYZ [angstrom] 4.0 4.0 4.0 - &END - &END - &END + &POISSON + PERIODIC NONE + POISSON_SOLVER MULTIPOLE + &MULTIPOLE + ANALYTICAL_GTERM + EWALD_PRECISION 0.00000001 + RCUT 3.0 + &END MULTIPOLE + &END POISSON &QS EPS_DEFAULT 1.0E-12 &END QS @@ -25,15 +44,16 @@ MAX_SCF 100 SCF_GUESS ATOMIC &END SCF - &POISSON - PERIODIC NONE - POISSON_SOLVER MULTIPOLE - &MULTIPOLE - EWALD_PRECISION 0.00000001 - RCUT 3.0 - ANALYTICAL_GTERM - &END MULTIPOLE - &END + &SCRF + EPS_OUT 100.0 + LMAX 3 + &SPHERE + RADIUS [angstrom] 3.0 + &CENTER + XYZ [angstrom] 4.0 4.0 4.0 + &END CENTER + &END SPHERE + &END SCRF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL @@ -44,28 +64,11 @@ ABC 8.0 8.0 8.0 &END CELL &COORD - H 3.5000 5.1000 4.2000 + H 3.5000 5.1000 4.2000 &END COORD &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 &END KIND &END SUBSYS - STRESS_TENSOR NONE &END FORCE_EVAL -&GLOBAL - PROJECT H+solv1 - PRINT_LEVEL MEDIUM - RUN_TYPE DEBUG -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 0 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &END MD -&END MOTION -&DEBUG -DEBUG_STRESS_TENSOR F -&END diff --git a/tests/QS/regtest-gpw-3/H-ROKS.inp b/tests/QS/regtest-gpw-3/H-ROKS.inp index fb615e0e49..e48a5ee795 100644 --- a/tests/QS/regtest-gpw-3/H-ROKS.inp +++ b/tests/QS/regtest-gpw-3/H-ROKS.inp @@ -1,35 +1,36 @@ &GLOBAL - PROJECT H-ROKS PRINT_LEVEL LOW + PROJECT H-ROKS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - ROKS - MULTIPLICITY 2 BASIS_SET_FILE_NAME BASIS_SET + MULTIPLICITY 2 POTENTIAL_FILE_NAME POTENTIAL + ROKS &MGRID CUTOFF 200 &END MGRID - &PRINT - &AO_MATRICES -# CORE_HAMILTONIAN -# DENSITY -# KOHN_SHAM_MATRIX -# ORTHO -# OVERLAP - &END AO_MATRICES - &MO -# EIGENVALUES -# EIGENVECTORS -# OCCUPATION_NUMBERS - &END MO - &END &POISSON PERIODIC NONE POISSON_SOLVER MT &END POISSON + &PRINT + &AO_MATRICES + # CORE_HAMILTONIAN + # DENSITY + # KOHN_SHAM_MATRIX + # ORTHO + # OVERLAP + &END AO_MATRICES + &MO + # EIGENVALUES + # EIGENVECTORS + # OCCUPATION_NUMBERS + &END MO + &END PRINT &QS EPS_DEFAULT 1.0E-8 &END QS diff --git a/tests/QS/regtest-gpw-3/H2O-UKS-GPW-relax_multip.inp b/tests/QS/regtest-gpw-3/H2O-UKS-GPW-relax_multip.inp index 8f300a48a0..669bfae8c0 100644 --- a/tests/QS/regtest-gpw-3/H2O-UKS-GPW-relax_multip.inp +++ b/tests/QS/regtest-gpw-3/H2O-UKS-GPW-relax_multip.inp @@ -1,80 +1,80 @@ &GLOBAL - PROJECT H2O-UKS-GPW-relax_multip - RUN_TYPE geo_opt - PRINT_LEVEL low + PRINT_LEVEL low + PROJECT H2O-UKS-GPW-relax_multip + RUN_TYPE geo_opt &END GLOBAL &MOTION - &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 30 - MAX_DR 0.001 - RMS_DR 0.0005 - MAX_FORCE 0.00015 - RMS_FORCE 0.0001 - &END GEO_OPT - &PRINT - &STRESS - &END - &STRUCTURE_DATA - POSITION 1 - POSITION 2 - POSITION 3 - DISTANCE 1 2 - DISTANCE 1 3 - DISTANCE 2 3 - ANGLE 2 1 3 - &END STRUCTURE_DATA - &END PRINT + &GEO_OPT + MAX_DR 0.001 + MAX_FORCE 0.00015 + MAX_ITER 30 + OPTIMIZER BFGS + RMS_DR 0.0005 + RMS_FORCE 0.0001 + &END GEO_OPT + &PRINT + &STRESS + &END STRESS + &STRUCTURE_DATA + ANGLE 2 1 3 + DISTANCE 1 2 + DISTANCE 1 3 + DISTANCE 2 3 + POSITION 1 + POSITION 2 + POSITION 3 + &END STRUCTURE_DATA + &END PRINT &END MOTION &FORCE_EVAL - METHOD Quickstep - STRESS_TENSOR ANALYTICAL - &DFT - LSD - MULTIP 3 - RELAX_MULTIP 1.0E-5 - BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 200 - &END MGRID - &POISSON - PERIODIC none - PSOLVER MT - &END POISSON - &QS - EPS_DEFAULT 1.0E-8 - EXTRAPOLATION use_prev_p - &END QS - &SCF - ADDED_MOS 1 1 - EPS_SCF 1.0E-5 - SCF_GUESS atomic - &END SCF - &XC - &XC_FUNCTIONAL Pade - &END XC_FUNCTIONAL - &END XC - &END DFT - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC none - &END CELL - &COORD - O 0.000000 0.000000 -0.106970 - H 0.000000 -0.772620 0.488830 - H 0.000000 0.772620 0.488830 - &END COORD - &KIND H - BASIS_SET DZV-GTH-PADE - POTENTIAL GTH-PADE-q1 - &END KIND - &KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 - &END KIND - &END SUBSYS + METHOD Quickstep + STRESS_TENSOR ANALYTICAL + &DFT + BASIS_SET_FILE_NAME BASIS_SET + LSD + MULTIP 3 + POTENTIAL_FILE_NAME POTENTIAL + RELAX_MULTIP 1.0E-5 + &MGRID + CUTOFF 200 + &END MGRID + &POISSON + PERIODIC none + PSOLVER MT + &END POISSON + &QS + EPS_DEFAULT 1.0E-8 + EXTRAPOLATION use_prev_p + &END QS + &SCF + ADDED_MOS 1 1 + EPS_SCF 1.0E-5 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC none + &END CELL + &COORD + O 0.000000 0.000000 -0.106970 + H 0.000000 -0.772620 0.488830 + H 0.000000 0.772620 0.488830 + &END COORD + &KIND H + BASIS_SET DZV-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-3/H2O-ata.inp b/tests/QS/regtest-gpw-3/H2O-ata.inp index 9879236990..a34e0aee40 100644 --- a/tests/QS/regtest-gpw-3/H2O-ata.inp +++ b/tests/QS/regtest-gpw-3/H2O-ata.inp @@ -1,3 +1,27 @@ +&GLOBAL + ALLTOALL_SGL ON + PRINT_LEVEL LOW + PROJECT H2O-ata + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVT + STEPS 3 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON 100.0 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -23,9 +47,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -37,25 +61,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-ata - RUN_TYPE MD - PRINT_LEVEL LOW - ALLTOALL_SGL ON -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 3 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 100.0 - MTS 2 - &END NOSE - &END - &END MD -&END MOTION diff --git a/tests/QS/regtest-gpw-3/H2O-bloechl-Spl.inp b/tests/QS/regtest-gpw-3/H2O-bloechl-Spl.inp index c4664f0958..2d77ac1162 100644 --- a/tests/QS/regtest-gpw-3/H2O-bloechl-Spl.inp +++ b/tests/QS/regtest-gpw-3/H2O-bloechl-Spl.inp @@ -1,8 +1,26 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-bloechl-Spl + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 200 + &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER MULTIPOLE @@ -11,9 +29,6 @@ RCUT 3.0 &END MULTIPOLE &END POISSON - &MGRID - CUTOFF 200 - &END MGRID &QS EPS_DEFAULT 1.0E-8 &END QS @@ -31,9 +46,9 @@ ABC 8.0 8.0 8.0 &END CELL &COORD - O 4.000000 4.000000 4.000000 - H 4.000000 3.250000 4.520000 - H 4.000000 4.750000 4.520000 + O 4.000000 4.000000 4.000000 + H 4.000000 3.250000 4.520000 + H 4.000000 4.750000 4.520000 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -45,16 +60,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-bloechl-Spl - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 1 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-gpw-3/H2O-bloechl-restraint.inp b/tests/QS/regtest-gpw-3/H2O-bloechl-restraint.inp index 1563377142..f4a9127733 100644 --- a/tests/QS/regtest-gpw-3/H2O-bloechl-restraint.inp +++ b/tests/QS/regtest-gpw-3/H2O-bloechl-restraint.inp @@ -1,3 +1,18 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-bloechl-restraint + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -9,18 +24,18 @@ &QS EPS_DEFAULT 1.0E-8 &DDAPC_RESTRAINT - STRENGTH 0.15 - TARGET -0.4 - ATOMS 1 - &END + ATOMS 1 + STRENGTH 0.15 + TARGET -0.4 + &END DDAPC_RESTRAINT &END QS &SCF EPS_SCF 1.0E-4 SCF_GUESS ATOMIC &PRINT &DETAILED_ENERGY - &END - &END + &END DETAILED_ENERGY + &END PRINT &END SCF &XC &XC_FUNCTIONAL Pade @@ -32,9 +47,9 @@ ABC 8.0 8.0 8.0 &END CELL &COORD - O 4.000000 4.000000 4.000000 - H 4.000000 3.250000 4.520000 - H 4.000000 4.750000 4.520000 + O 4.000000 4.000000 4.000000 + H 4.000000 3.250000 4.520000 + H 4.000000 4.750000 4.520000 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -46,16 +61,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-bloechl-restraint - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 1 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-gpw-3/H2O-bloechl.inp b/tests/QS/regtest-gpw-3/H2O-bloechl.inp index 10d5673c13..b3678d8984 100644 --- a/tests/QS/regtest-gpw-3/H2O-bloechl.inp +++ b/tests/QS/regtest-gpw-3/H2O-bloechl.inp @@ -1,20 +1,35 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-bloechl + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 200 + &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER MULTIPOLE &MULTIPOLE + ANALYTICAL_GTERM EWALD_PRECISION 0.00000001 RCUT 3.0 - ANALYTICAL_GTERM &END MULTIPOLE &END POISSON - &MGRID - CUTOFF 200 - &END MGRID &QS EPS_DEFAULT 1.0E-8 &END QS @@ -32,9 +47,9 @@ ABC 8.0 8.0 8.0 &END CELL &COORD - O 4.000000 4.000000 4.000000 - H 4.000000 3.250000 4.520000 - H 4.000000 4.750000 4.520000 + O 4.000000 4.000000 4.000000 + H 4.000000 3.250000 4.520000 + H 4.000000 4.750000 4.520000 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -46,16 +61,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-bloechl - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 1 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-gpw-3/H2O-langevin-1.inp b/tests/QS/regtest-gpw-3/H2O-langevin-1.inp index 64dbd782dc..5e0b054c4b 100644 --- a/tests/QS/regtest-gpw-3/H2O-langevin-1.inp +++ b/tests/QS/regtest-gpw-3/H2O-langevin-1.inp @@ -1,31 +1,31 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT H2O-LGV RUN_TYPE MD - PRINT_LEVEL LOW &PRINT - RNG_MATRICES - RNG_CHECK GLOBAL_GAUSSIAN_RNG - &END + RNG_CHECK + RNG_MATRICES + &END PRINT &END GLOBAL &MOTION &MD ENSEMBLE LANGEVIN STEPS 3 - TIMESTEP 0.1 TEMPERATURE 300.0 + TIMESTEP 0.1 &LANGEVIN GAMMA 0.001 - &END + &END LANGEVIN &END MD &PRINT &RESTART &EACH MD 1 - &END - &END - &END + &END EACH + &END RESTART + &END PRINT &END MOTION &FORCE_EVAL @@ -53,9 +53,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE diff --git a/tests/QS/regtest-gpw-3/H2O-langevin-2.inp b/tests/QS/regtest-gpw-3/H2O-langevin-2.inp index 12bcbb6173..e4fcb43fbb 100644 --- a/tests/QS/regtest-gpw-3/H2O-langevin-2.inp +++ b/tests/QS/regtest-gpw-3/H2O-langevin-2.inp @@ -1,5 +1,26 @@ -#CPQA DEPENDS H2O-langevin-1.inp +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-LGV + RUN_TYPE MD +&END GLOBAL +&EXT_RESTART + EXTERNAL_FILE H2O-LGV-1.restart +&END EXT_RESTART + +&MOTION + &MD + ENSEMBLE LANGEVIN + STEPS 3 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &LANGEVIN + GAMMA 0.001 + &END LANGEVIN + &END MD +&END MOTION + +#CPQA DEPENDS H2O-langevin-1.inp &FORCE_EVAL METHOD Quickstep &DFT @@ -25,9 +46,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -39,22 +60,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-LGV - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE LANGEVIN - STEPS 3 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &LANGEVIN - GAMMA 0.001 - &END - &END MD -&END MOTION -&EXT_RESTART - EXTERNAL_FILE H2O-LGV-1.restart -&END diff --git a/tests/QS/regtest-gpw-3/H2O-ref-1.inp b/tests/QS/regtest-gpw-3/H2O-ref-1.inp index 8b36ca4091..a3f5f9e2aa 100644 --- a/tests/QS/regtest-gpw-3/H2O-ref-1.inp +++ b/tests/QS/regtest-gpw-3/H2O-ref-1.inp @@ -1,3 +1,18 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-ref-1 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -5,8 +20,8 @@ POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 - MULTIGRID_SET T CUTOFF_LIST 50.0 25.00 11.5 8.5 + MULTIGRID_SET T &END MGRID &QS EPS_DEFAULT 1.0E-8 @@ -30,9 +45,9 @@ &END CELL_REF &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -44,16 +59,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-ref-1 - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 1 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-gpw-3/H2O-ref-2.inp b/tests/QS/regtest-gpw-3/H2O-ref-2.inp index 62ead1d599..90394e3810 100644 --- a/tests/QS/regtest-gpw-3/H2O-ref-2.inp +++ b/tests/QS/regtest-gpw-3/H2O-ref-2.inp @@ -1,3 +1,18 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-ref-2 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -5,8 +20,8 @@ POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 400 - MULTIGRID_SET T CUTOFF_LIST 200.0 100.000 46. 34. + MULTIGRID_SET T &END MGRID &QS EPS_DEFAULT 1.0E-8 @@ -30,9 +45,9 @@ &END CELL_REF &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -44,16 +59,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-ref-2 - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 1 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-gpw-3/H2O-solv.inp b/tests/QS/regtest-gpw-3/H2O-solv.inp index 10d7fe8057..f7006c52f0 100644 --- a/tests/QS/regtest-gpw-3/H2O-solv.inp +++ b/tests/QS/regtest-gpw-3/H2O-solv.inp @@ -1,21 +1,35 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-solv + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL - &SCRF - EPS_OUT 80.0 - LMAX 3 - &SPHERE - RADIUS [angstrom] 6.0 - &CENTER - XYZ [angstrom] 6.0 6.0 6.0 - &END - &END - &END &MGRID CUTOFF 50 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MULTIPOLE + &MULTIPOLE + ANALYTICAL_GTERM + EWALD_PRECISION 0.00000001 + RCUT 3.0 + &END MULTIPOLE + &END POISSON &QS EPS_DEFAULT 1.0E-8 &END QS @@ -23,15 +37,16 @@ EPS_SCF 1.0E-4 SCF_GUESS ATOMIC &END SCF - &POISSON - PERIODIC NONE - POISSON_SOLVER MULTIPOLE - &MULTIPOLE - EWALD_PRECISION 0.00000001 - RCUT 3.0 - ANALYTICAL_GTERM - &END - &END + &SCRF + EPS_OUT 80.0 + LMAX 3 + &SPHERE + RADIUS [angstrom] 6.0 + &CENTER + XYZ [angstrom] 6.0 6.0 6.0 + &END CENTER + &END SPHERE + &END SCRF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL @@ -42,9 +57,9 @@ ABC 12.0 12.0 12.0 &END CELL &COORD - O 6.000000 6.000000 6.000000 - H 6.000000 5.250000 6.520000 - H 6.000000 6.750000 6.520000 + O 6.000000 6.000000 6.000000 + H 6.000000 5.250000 6.520000 + H 6.000000 6.750000 6.520000 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -56,16 +71,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-solv - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-gpw-3/H2O-solv2.inp b/tests/QS/regtest-gpw-3/H2O-solv2.inp index b4a288781d..2fa32238b5 100644 --- a/tests/QS/regtest-gpw-3/H2O-solv2.inp +++ b/tests/QS/regtest-gpw-3/H2O-solv2.inp @@ -1,21 +1,35 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-solv + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL - &SCRF - EPS_OUT 80.0 - LMAX 3 - &SPHERE - RADIUS [angstrom] 6.0 - &CENTER - ATOM_LIST 1 - &END - &END - &END &MGRID CUTOFF 50 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MULTIPOLE + &MULTIPOLE + ANALYTICAL_GTERM + EWALD_PRECISION 0.00000001 + RCUT 3.0 + &END MULTIPOLE + &END POISSON &QS EPS_DEFAULT 1.0E-8 &END QS @@ -23,15 +37,16 @@ EPS_SCF 1.0E-4 SCF_GUESS ATOMIC &END SCF - &POISSON - PERIODIC NONE - POISSON_SOLVER MULTIPOLE - &MULTIPOLE - EWALD_PRECISION 0.00000001 - RCUT 3.0 - ANALYTICAL_GTERM - &END - &END + &SCRF + EPS_OUT 80.0 + LMAX 3 + &SPHERE + RADIUS [angstrom] 6.0 + &CENTER + ATOM_LIST 1 + &END CENTER + &END SPHERE + &END SCRF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL @@ -42,9 +57,9 @@ ABC 12.0 12.0 12.0 &END CELL &COORD - O 6.000000 6.000000 6.000000 - H 6.000000 5.250000 6.520000 - H 6.000000 6.750000 6.520000 + O 6.000000 6.000000 6.000000 + H 6.000000 5.250000 6.520000 + H 6.000000 6.750000 6.520000 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -56,16 +71,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-solv - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-gpw-3/H2O-xc_none.inp b/tests/QS/regtest-gpw-3/H2O-xc_none.inp index 14f5c0b661..43d7bc2bc2 100644 --- a/tests/QS/regtest-gpw-3/H2O-xc_none.inp +++ b/tests/QS/regtest-gpw-3/H2O-xc_none.inp @@ -1,3 +1,16 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-xc_none + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 3 + OPTIMIZER BFGS + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -23,9 +36,9 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZV-GTH-PADE @@ -37,14 +50,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-xc_none - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 3 - OPTIMIZER BFGS - &END GEO_OPT -&END MOTION diff --git a/tests/QS/regtest-gpw-3/He2H-.inp b/tests/QS/regtest-gpw-3/He2H-.inp index a9f99204f8..70cd4103c4 100644 --- a/tests/QS/regtest-gpw-3/He2H-.inp +++ b/tests/QS/regtest-gpw-3/He2H-.inp @@ -1,8 +1,22 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT He2H- +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 0 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - CHARGE 0 BASIS_SET_FILE_NAME BASIS_SET + CHARGE 0 POTENTIAL_FILE_NAME FAKE_POTENTIAL &MGRID CUTOFF 300 @@ -33,9 +47,9 @@ ABC 4.0 4.0 9.0 &END CELL &COORD - H 0.0000 0.0000 0.0000 - H 0.0000 0.0000 4.0000 - He 2.0000 2.0000 2.0000 + H 0.0000 0.0000 0.0000 + H 0.0000 0.0000 4.0000 + He 2.0000 2.0000 2.0000 &END COORD &KIND H BASIS_SET DZV-GTH-PADE @@ -47,15 +61,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT He2H- - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 0 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-gpw-3/He2H-bloechl-md.inp b/tests/QS/regtest-gpw-3/He2H-bloechl-md.inp index e7cc7d72e2..1eb1d98d32 100644 --- a/tests/QS/regtest-gpw-3/He2H-bloechl-md.inp +++ b/tests/QS/regtest-gpw-3/He2H-bloechl-md.inp @@ -1,8 +1,23 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT He2H-bloechl-md + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - CHARGE 0 BASIS_SET_FILE_NAME BASIS_SET + CHARGE 0 POTENTIAL_FILE_NAME FAKE_POTENTIAL &MGRID CUTOFF 100 @@ -11,8 +26,8 @@ PERIODIC NONE POISSON_SOLVER MULTIPOLE &MULTIPOLE - RCUT 20.0 ANALYTICAL_GTERM + RCUT 20.0 &END MULTIPOLE &END POISSON &QS @@ -33,9 +48,9 @@ ABC 10.0 10.0 10.0 &END CELL &COORD - H 3.0000 3.0000 3.2000 - He 3.0000 3.0000 6.8000 - H 5.0000 5.0000 7.0000 + H 3.0000 3.0000 3.2000 + He 3.0000 3.0000 6.8000 + H 5.0000 5.0000 7.0000 &END COORD &KIND H BASIS_SET DZV-GTH-PADE @@ -47,16 +62,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT He2H-bloechl-md - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-gpw-3/He2H-bloechl.inp b/tests/QS/regtest-gpw-3/He2H-bloechl.inp index 6d3aeb93a5..eccd4a400a 100644 --- a/tests/QS/regtest-gpw-3/He2H-bloechl.inp +++ b/tests/QS/regtest-gpw-3/He2H-bloechl.inp @@ -1,9 +1,23 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT He2H-bloechl +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 0 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME FAKE_POTENTIAL CHARGE 0 + POTENTIAL_FILE_NAME FAKE_POTENTIAL &MGRID CUTOFF 100 &END MGRID @@ -12,7 +26,7 @@ POISSON_SOLVER MULTIPOLE &MULTIPOLE ANALYTICAL_GTERM - &END + &END MULTIPOLE &END POISSON &QS EPS_DEFAULT 1.0E-12 @@ -32,9 +46,9 @@ ABC 10.0 10.0 10.0 &END CELL &COORD - H 3.0000 3.0000 3.0000 - He 3.0000 3.0000 7.0000 - H 7.0000 7.0000 7.0000 + H 3.0000 3.0000 3.0000 + He 3.0000 3.0000 7.0000 + H 7.0000 7.0000 7.0000 &END COORD &KIND H BASIS_SET DZV-GTH-PADE @@ -46,15 +60,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT He2H-bloechl - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 0 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-gpw-3/N-ROKS.inp b/tests/QS/regtest-gpw-3/N-ROKS.inp index 9b4d074086..dadbde6e11 100644 --- a/tests/QS/regtest-gpw-3/N-ROKS.inp +++ b/tests/QS/regtest-gpw-3/N-ROKS.inp @@ -1,53 +1,54 @@ &GLOBAL - PROJECT N-ROKS PRINT_LEVEL LOW + PROJECT N-ROKS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - ROKS - MULTIPLICITY 4 BASIS_SET_FILE_NAME BASIS_SET + MULTIPLICITY 4 POTENTIAL_FILE_NAME POTENTIAL + ROKS &MGRID CUTOFF 200 &END MGRID - &PRINT - &AO_MATRICES -# CORE_HAMILTONIAN -# DENSITY -# KOHN_SHAM_MATRIX -# ORTHO -# OVERLAP - &END AO_MATRICES - &MO -# EIGENVALUES -# EIGENVECTORS -# OCCUPATION_NUMBERS - &END MO - &END &POISSON PERIODIC NONE POISSON_SOLVER MT -# &MT -# ALPHA 7.0 -# REL_CUTOFF 1.4 -# &END MT + # &MT + # ALPHA 7.0 + # REL_CUTOFF 1.4 + # &END MT &END POISSON + &PRINT + &AO_MATRICES + # CORE_HAMILTONIAN + # DENSITY + # KOHN_SHAM_MATRIX + # ORTHO + # OVERLAP + &END AO_MATRICES + &MO + # EIGENVALUES + # EIGENVECTORS + # OCCUPATION_NUMBERS + &END MO + &END PRINT &QS EPS_DEFAULT 1.0E-8 &END QS &SCF # let's fool around a bit ... EPS_SCF: 1.0E-6 - SCF_GUESS=core + ROKS_PARAMETERS 1/3,2/3; 1/3,1/3; 2/3,1/3 # McWeeny & Diercksen (default is Roothaan) ROKS_SCHEME high-spin - ROKS_PARAMETERS 1/3,2/3; 1/3,1/3; 2/3,1/3 # McWeeny & Diercksen (default is Roothaan) + SCF_GUESS=CORE # ... the parser should digest it ;-) &PRINT -# &DIIS_INFO -# &END DIIS_INFO - &END + # &DIIS_INFO + # &END DIIS_INFO + &END PRINT &END SCF &XC &XC_FUNCTIONAL Pade diff --git a/tests/QS/regtest-gpw-3/NO2-lowdin.inp b/tests/QS/regtest-gpw-3/NO2-lowdin.inp index c4faf2372d..a5501b12ff 100644 --- a/tests/QS/regtest-gpw-3/NO2-lowdin.inp +++ b/tests/QS/regtest-gpw-3/NO2-lowdin.inp @@ -4,11 +4,12 @@ PROJECT NO2-lowdin RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - LSD BASIS_SET_FILE_NAME BASIS_SET + LSD POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 280 @@ -27,11 +28,11 @@ EPS_DIIS 0.4 EPS_SCF 1.0E-4 MAX_SCF 15 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.4 - &END SCF_GUESS ATOMIC + &MIXING + ALPHA 0.4 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &XC &XC_FUNCTIONAL Pade @@ -43,9 +44,9 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O 3.71590 2.5 2.5 - O 1.65536 3.37465 2.5 - N 2.5 2.5 2.5 + O 3.71590 2.5 2.5 + O 1.65536 3.37465 2.5 + N 2.5 2.5 2.5 &END COORD &KIND O BASIS_SET DZVP-GTH-PADE diff --git a/tests/QS/regtest-gpw-3/NO2-mulliken.inp b/tests/QS/regtest-gpw-3/NO2-mulliken.inp index a9fb71224b..b15bd92419 100644 --- a/tests/QS/regtest-gpw-3/NO2-mulliken.inp +++ b/tests/QS/regtest-gpw-3/NO2-mulliken.inp @@ -1,13 +1,14 @@ &GLOBAL - PROJECT NO2-mulliken PRINT_LEVEL MEDIUM + PROJECT NO2-mulliken RUN_TYPE energy &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - LSD BASIS_SET_FILE_NAME BASIS_SET + LSD POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 280 @@ -26,11 +27,11 @@ EPS_DIIS 0.4 EPS_SCF 1.0E-4 MAX_SCF 15 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.4 - &END SCF_GUESS ATOMIC + &MIXING + ALPHA 0.4 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &XC &XC_FUNCTIONAL Pade @@ -42,9 +43,9 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O 3.71590 2.5 2.5 - O 1.65536 3.37465 2.5 - N 2.5 2.5 2.5 + O 3.71590 2.5 2.5 + O 1.65536 3.37465 2.5 + N 2.5 2.5 2.5 &END COORD &KIND O BASIS_SET DZVP-GTH-PADE diff --git a/tests/QS/regtest-gpw-3/O2-ROKS.inp b/tests/QS/regtest-gpw-3/O2-ROKS.inp index 2d70592769..512afe4777 100644 --- a/tests/QS/regtest-gpw-3/O2-ROKS.inp +++ b/tests/QS/regtest-gpw-3/O2-ROKS.inp @@ -1,28 +1,30 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT O2-ROKS RUN_TYPE MD - PRINT_LEVEL LOW &END GLOBAL + &MOTION &MD ENSEMBLE NVE STEPS 3 - TIMESTEP 0.1 TEMPERATURE 300.0 + TIMESTEP 0.1 &END MD &PRINT &STRUCTURE_DATA DISTANCE 1 2 &END STRUCTURE_DATA - &END + &END PRINT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET + MULTIP 3 POTENTIAL_FILE_NAME POTENTIAL ROKS - MULTIP 3 &MGRID CUTOFF 200 &END MGRID @@ -31,7 +33,6 @@ EXTRAPOLATION USE_PREV_P &END QS &SCF - SCF_GUESS atomic &END SCF &XC @@ -44,22 +45,22 @@ ABC 4.0 4.0 6.0 PERIODIC NONE &END CELL - &KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 - &END KIND &COORD O 0.000000 0.000000 0.608000 O 0.000000 0.000000 -0.608000 &END COORD + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND &PRINT - &STRUCTURE_DATA - DISTANCE 1 2 - &END STRUCTURE_DATA &KINDS BASIS_SET POTENTIAL &END KINDS + &STRUCTURE_DATA + DISTANCE 1 2 + &END STRUCTURE_DATA &END PRINT &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-3/O2-UKS-GPW-relax_multip.inp b/tests/QS/regtest-gpw-3/O2-UKS-GPW-relax_multip.inp index c320bf080d..6159873abe 100644 --- a/tests/QS/regtest-gpw-3/O2-UKS-GPW-relax_multip.inp +++ b/tests/QS/regtest-gpw-3/O2-UKS-GPW-relax_multip.inp @@ -1,53 +1,53 @@ &GLOBAL - PRINT_LEVEL low - PROJECT O2-UKS-GPW-relax_multip - RUN_TYPE energy + PRINT_LEVEL low + PROJECT O2-UKS-GPW-relax_multip + RUN_TYPE energy &END GLOBAL &FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL - UKS - MULTIPLICITY 1 - RELAX_MULTIP 1.0E-5 - &MGRID - CUTOFF 200 - &END MGRID - &QS - EPS_DEFAULT 1.0E-8 - &END QS - &SCF - ADDED_MOS 2 1 - SCF_GUESS atomic - &END SCF - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &END DFT - &SUBSYS - &CELL - ABC 4.0 4.0 6.0 - PERIODIC none - &END CELL - &KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 - &END KIND - &COORD - O 0.000000 0.000000 0.608000 - O 0.000000 0.000000 -0.608000 - &END COORD - &PRINT - &STRUCTURE_DATA - DISTANCE 1 2 - &END STRUCTURE_DATA - &KINDS - BASIS_SET - POTENTIAL - &END KINDS - &END PRINT - &END SUBSYS + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME BASIS_SET + MULTIPLICITY 1 + POTENTIAL_FILE_NAME POTENTIAL + RELAX_MULTIP 1.0E-5 + UKS + &MGRID + CUTOFF 200 + &END MGRID + &QS + EPS_DEFAULT 1.0E-8 + &END QS + &SCF + ADDED_MOS 2 1 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.0 4.0 6.0 + PERIODIC none + &END CELL + &COORD + O 0.000000 0.000000 0.608000 + O 0.000000 0.000000 -0.608000 + &END COORD + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &PRINT + &KINDS + BASIS_SET + POTENTIAL + &END KINDS + &STRUCTURE_DATA + DISTANCE 1 2 + &END STRUCTURE_DATA + &END PRINT + &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-3/O2-UKS-OTdiag-relax_multip.inp b/tests/QS/regtest-gpw-3/O2-UKS-OTdiag-relax_multip.inp index 5a4d882ae3..fca3521bb5 100644 --- a/tests/QS/regtest-gpw-3/O2-UKS-OTdiag-relax_multip.inp +++ b/tests/QS/regtest-gpw-3/O2-UKS-OTdiag-relax_multip.inp @@ -1,59 +1,59 @@ &GLOBAL - PRINT_LEVEL low - PROJECT O2-UKS-OTdiag-relax_multip - RUN_TYPE energy + PRINT_LEVEL low + PROJECT O2-UKS-OTdiag-relax_multip + RUN_TYPE energy &END GLOBAL &FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL - UKS - MULTIPLICITY 5 - RELAX_MULTIP 1.0E-5 - &MGRID - CUTOFF 200 - &END MGRID - &QS - EPS_DEFAULT 1.0E-8 - &END QS - &SCF - ADDED_MOS 2 2 - MAX_SCF 30 - SCF_GUESS atomic - &DIAGONALIZATION - ALGORITHM OT - EPS_ITER 1.0E-5 - MAX_ITER 40 - &END DIAGONALIZATION - &END SCF - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &END DFT - &SUBSYS - &CELL - ABC 4.0 4.0 6.0 - PERIODIC none - &END CELL - &KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 - &END KIND - &COORD - O 0.000000 0.000000 0.608000 - O 0.000000 0.000000 -0.608000 - &END COORD - &PRINT - &STRUCTURE_DATA - DISTANCE 1 2 - &END STRUCTURE_DATA - &KINDS - BASIS_SET - POTENTIAL - &END KINDS - &END PRINT - &END SUBSYS + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME BASIS_SET + MULTIPLICITY 5 + POTENTIAL_FILE_NAME POTENTIAL + RELAX_MULTIP 1.0E-5 + UKS + &MGRID + CUTOFF 200 + &END MGRID + &QS + EPS_DEFAULT 1.0E-8 + &END QS + &SCF + ADDED_MOS 2 2 + MAX_SCF 30 + SCF_GUESS atomic + &DIAGONALIZATION + ALGORITHM OT + EPS_ITER 1.0E-5 + MAX_ITER 40 + &END DIAGONALIZATION + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.0 4.0 6.0 + PERIODIC none + &END CELL + &COORD + O 0.000000 0.000000 0.608000 + O 0.000000 0.000000 -0.608000 + &END COORD + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &PRINT + &KINDS + BASIS_SET + POTENTIAL + &END KINDS + &STRUCTURE_DATA + DISTANCE 1 2 + &END STRUCTURE_DATA + &END PRINT + &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-3/OH-H2O-bsse.inp b/tests/QS/regtest-gpw-3/OH-H2O-bsse.inp index 93050ba7ae..c13a72f63a 100644 --- a/tests/QS/regtest-gpw-3/OH-H2O-bsse.inp +++ b/tests/QS/regtest-gpw-3/OH-H2O-bsse.inp @@ -1,83 +1,89 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT OH-H2O-bsse + RUN_TYPE BSSE +&END GLOBAL + &FORCE_EVAL - METHOD Quickstep - &BSSE - &FRAGMENT - LIST 1 3 - &END FRAGMENT - &FRAGMENT - LIST 2 4 5 - &END FRAGMENT - &CONFIGURATION - GLB_CONF 1 0 - SUB_CONF 1 0 - CHARGE 0 - MULTIPLICITY 2 - &END - &CONFIGURATION - GLB_CONF 1 1 - SUB_CONF 1 0 - CHARGE 0 - MULTIPLICITY 2 - &END - &CONFIGURATION - GLB_CONF 1 1 - SUB_CONF 0 1 - CHARGE 0 - MULTIPLICITY 0 - &END - &CONFIGURATION - GLB_CONF 1 1 - SUB_CONF 1 1 - CHARGE 0 - MULTIPLICITY 2 - &END - &END BSSE - &DFT + METHOD Quickstep + &BSSE + &CONFIGURATION + CHARGE 0 + GLB_CONF 1 0 + MULTIPLICITY 2 + SUB_CONF 1 0 + &END CONFIGURATION + &CONFIGURATION + CHARGE 0 + GLB_CONF 1 1 + MULTIPLICITY 2 + SUB_CONF 1 0 + &END CONFIGURATION + &CONFIGURATION + CHARGE 0 + GLB_CONF 1 1 + MULTIPLICITY 0 + SUB_CONF 0 1 + &END CONFIGURATION + &CONFIGURATION + CHARGE 0 + GLB_CONF 1 1 + MULTIPLICITY 2 + SUB_CONF 1 1 + &END CONFIGURATION + &FRAGMENT + LIST 1 3 + &END FRAGMENT + &FRAGMENT + LIST 2 4 5 + &END FRAGMENT + &END BSSE + &DFT BASIS_SET_FILE_NAME BASIS_SET + LSD POTENTIAL_FILE_NAME POTENTIAL - LSD - ROKS - &MGRID - CUTOFF 100 - &END MGRID - &QS - EPS_DEFAULT 1.0E-8 - &END QS - &SCF - SCF_GUESS ATOMIC - &OUTER_SCF + ROKS + &MGRID + CUTOFF 100 + &END MGRID + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + EPS_DEFAULT 1.0E-8 + &END QS + &SCF + EPS_SCF 2.0E-2 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + N_DIIS 7 + ROTATION + &END OT + &OUTER_SCF EPS_SCF 2.0E-2 MAX_SCF 20 - &END - EPS_SCF 2.0E-2 - MAX_SCF 50 - &OT - ROTATION - MINIMIZER DIIS - N_DIIS 7 - &END - &END SCF - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &POISSON - PSOLVER MT - PERIODIC NONE - &END - &END DFT - &SUBSYS - &CELL - ABC 6.0 6.0 6.0 - PERIODIC NONE - &END CELL - &COORD - O 0.0229908305 0.0248611316 0.0482607864 - O 1.4785534514 1.0974446263 2.2134787531 - H 0.5145304498 0.3553708493 0.8491675034 - H 1.3627441609 2.0634117325 2.2436795075 - H 2.4403299774 0.9530333832 2.2102801042 - &END COORD + &END OUTER_SCF + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 6.0 6.0 6.0 + PERIODIC NONE + &END CELL + &COORD + O 0.0229908305 0.0248611316 0.0482607864 + O 1.4785534514 1.0974446263 2.2134787531 + H 0.5145304498 0.3553708493 0.8491675034 + H 1.3627441609 2.0634117325 2.2436795075 + H 2.4403299774 0.9530333832 2.2102801042 + &END COORD &KIND H_ghost BASIS_SET DZVP-GTH-PADE GHOST @@ -94,10 +100,5 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND - &END SUBSYS - &END FORCE_EVAL - &GLOBAL - PROJECT OH-H2O-bsse - RUN_TYPE BSSE - PRINT_LEVEL LOW - &END GLOBAL + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-3/dynamics-2.inp b/tests/QS/regtest-gpw-3/dynamics-2.inp index 5559d58b91..45c8e847d3 100644 --- a/tests/QS/regtest-gpw-3/dynamics-2.inp +++ b/tests/QS/regtest-gpw-3/dynamics-2.inp @@ -1,68 +1,70 @@ &GLOBAL + ECHO_INPUT yes + PRINT_LEVEL MEDIUM PROJECT dynamics-2 - PRINT_LEVEL MEDIUM - RUN_TYPE md - ECHO_INPUT yes + RUN_TYPE md &END GLOBAL + &MOTION - &MD - ENSEMBLE nve - STEPS 2 - TIMESTEP 1.0 ! fs - &END MD + &MD + ENSEMBLE nve + STEPS 2 + TIMESTEP 1.0 ! fs + &END MD &END MOTION + &FORCE_EVAL - METHOD qs - &DFT + METHOD qs + &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 300 - &END - &XC - &XC_FUNCTIONAL blyp - &END XC_FUNCTIONAL - &END XC - &SCF - EPS_SCF 1.e-1 + &MGRID + CUTOFF 300 + &END MGRID + &PRINT + &END PRINT + &SCF + EPS_SCF 1.e-1 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 2 - &END SCF + MAX_SCF 2 + &END SCF + &XC + &XC_FUNCTIONAL blyp + &END XC_FUNCTIONAL + &END XC + &END DFT &PRINT + &FORCES LOW + &END FORCES &END PRINT - &END DFT - &SUBSYS - &CELL - ABC [angstrom] 6.0 6.0 6.0 - &END CELL - &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - He 6.929 6.929 6.929 - &END COORD - &KIND O - BASIS_SET DZVP-GTH-BLYP - MASS 18.0855 - POTENTIAL GTH-BLYP-q6 - &END KIND - &KIND H - BASIS_SET DZVP-GTH-BLYP - MASS 2. - POTENTIAL GTH-BLYP-q1 - &END KIND - &KIND He - BASIS_SET DZVP-GTH-BLYP - GHOST t - MASS 7 - &END KIND - &PRINT - &ATOMIC_COORDINATES - &END - &END - &END SUBSYS - &PRINT - &FORCES LOW - &END - &END + &SUBSYS + &CELL + ABC [angstrom] 6.0 6.0 6.0 + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + He 6.929 6.929 6.929 + &END COORD + &KIND O + BASIS_SET DZVP-GTH-BLYP + MASS 18.0855 + POTENTIAL GTH-BLYP-q6 + &END KIND + &KIND H + BASIS_SET DZVP-GTH-BLYP + MASS 2. + POTENTIAL GTH-BLYP-q1 + &END KIND + &KIND He + BASIS_SET DZVP-GTH-BLYP + GHOST t + MASS 7 + &END KIND + &PRINT + &ATOMIC_COORDINATES + &END ATOMIC_COORDINATES + &END PRINT + &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-3/dynamics.inp b/tests/QS/regtest-gpw-3/dynamics.inp index 91ef425052..3ca1bf1a1c 100644 --- a/tests/QS/regtest-gpw-3/dynamics.inp +++ b/tests/QS/regtest-gpw-3/dynamics.inp @@ -1,69 +1,71 @@ &GLOBAL + ECHO_INPUT yes + PRINT_LEVEL MEDIUM PROJECT dynamics - PRINT_LEVEL MEDIUM - RUN_TYPE md - ECHO_INPUT yes + RUN_TYPE md &END GLOBAL + &MOTION - &MD - ENSEMBLE nve - STEPS 2 - TIMESTEP 1.0 ! fs - &END MD + &MD + ENSEMBLE nve + STEPS 2 + TIMESTEP 1.0 ! fs + &END MD &END MOTION + &FORCE_EVAL - METHOD qs - &DFT + METHOD qs + &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 50 - &END - &XC - &XC_FUNCTIONAL blyp - &END XC_FUNCTIONAL - &END XC - &SCF - EPS_SCF 1.e-1 + &MGRID + CUTOFF 50 + &END MGRID + &PRINT + &END PRINT + &SCF + EPS_SCF 1.e-1 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 2 - &END SCF + MAX_SCF 2 + &END SCF + &XC + &XC_FUNCTIONAL blyp + &END XC_FUNCTIONAL + &END XC + &END DFT &PRINT + &FORCES LOW + &END FORCES &END PRINT - &END DFT - &SUBSYS - &CELL - ABC [angstrom] 6.0 6.0 6.0 - &END CELL - &COORD - UNIT angstrom - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - He 6.929 6.929 6.929 - &END COORD - &KIND O - BASIS_SET DZVP-GTH-BLYP - MASS 18.0855 - POTENTIAL GTH-BLYP-q6 - &END KIND - &KIND H - BASIS_SET DZVP-GTH-BLYP - MASS 2. - POTENTIAL GTH-BLYP-q1 - &END KIND - &KIND He - BASIS_SET DZVP-GTH-BLYP - GHOST t - MASS 7 - &END KIND - &PRINT - &ATOMIC_COORDINATES - &END - &END - &END SUBSYS - &PRINT - &FORCES LOW - &END - &END + &SUBSYS + &CELL + ABC [angstrom] 6.0 6.0 6.0 + &END CELL + &COORD + UNIT angstrom + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + He 6.929 6.929 6.929 + &END COORD + &KIND O + BASIS_SET DZVP-GTH-BLYP + MASS 18.0855 + POTENTIAL GTH-BLYP-q6 + &END KIND + &KIND H + BASIS_SET DZVP-GTH-BLYP + MASS 2. + POTENTIAL GTH-BLYP-q1 + &END KIND + &KIND He + BASIS_SET DZVP-GTH-BLYP + GHOST t + MASS 7 + &END KIND + &PRINT + &ATOMIC_COORDINATES + &END ATOMIC_COORDINATES + &END PRINT + &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-3/ghost_overlap.inp b/tests/QS/regtest-gpw-3/ghost_overlap.inp index e7bb62b787..77220b915e 100644 --- a/tests/QS/regtest-gpw-3/ghost_overlap.inp +++ b/tests/QS/regtest-gpw-3/ghost_overlap.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ghost_overlap + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -23,20 +29,13 @@ &CELL ABC 10.0 10.0 10.0 &END CELL -# -# ghost atoms should be allowed to be at identical locations as other atoms -# does not work well with topology generation -# - &TOPOLOGY - CONN_FILE_FORMAT OFF - &END &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 0.000000 1.000000 - H 0.942809 0.000000 -0.333333 - O_ghost 0.000000 0.000000 0.000000 - H_ghost 0.000000 0.000000 1.000000 - H_ghost 0.942809 0.000000 -0.333333 + O 0.000000 0.000000 0.000000 + H 0.000000 0.000000 1.000000 + H 0.942809 0.000000 -0.333333 + O_ghost 0.000000 0.000000 0.000000 + H_ghost 0.000000 0.000000 1.000000 + H_ghost 0.942809 0.000000 -0.333333 &END COORD &KIND H_ghost BASIS_SET SZV-GTH-PADE @@ -55,15 +54,17 @@ POTENTIAL GTH-PADE-q6 &END KIND &PRINT - &INTERATOMIC_DISTANCES off - # Disable check of interatomic distances completely - CHECK_INTERATOMIC_DISTANCES 0.0 - &END INTERATOMIC_DISTANCES + &INTERATOMIC_DISTANCES off + # Disable check of interatomic distances completely + CHECK_INTERATOMIC_DISTANCES 0.0 + &END INTERATOMIC_DISTANCES &END PRINT + # + # ghost atoms should be allowed to be at identical locations as other atoms + # does not work well with topology generation + # + &TOPOLOGY + CONN_FILE_FORMAT OFF + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ghost_overlap - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gpw-3/ghost_overlap_vdw.inp b/tests/QS/regtest-gpw-3/ghost_overlap_vdw.inp index 37f3b0aed8..cb0b19def4 100644 --- a/tests/QS/regtest-gpw-3/ghost_overlap_vdw.inp +++ b/tests/QS/regtest-gpw-3/ghost_overlap_vdw.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ghost_overlap_vdw + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -15,35 +21,28 @@ SCF_GUESS ATOMIC &END SCF &XC + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL PAIR_POTENTIAL + &PAIR_POTENTIAL + SCALING 1.0e0 + TYPE DFTD2 + &END PAIR_POTENTIAL + &END VDW_POTENTIAL &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL PAIR_POTENTIAL - &PAIR_POTENTIAL - TYPE DFTD2 - SCALING 1.0e0 - &END PAIR_POTENTIAL - &END vdW_POTENTIAL &END XC &END DFT &SUBSYS &CELL ABC 10.0 10.0 10.0 &END CELL -# -# ghost atoms should be allowed to be at identical locations as other atoms -# furthermore, they should not have vdw interactions with other atoms -# - &TOPOLOGY - CONN_FILE_FORMAT OFF - &END &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 0.000000 1.000000 - H 0.942809 0.000000 -0.333333 - O_ghost 0.000000 0.000000 0.000000 - H_ghost 0.000000 0.000000 1.000000 - H_ghost 0.942809 0.000000 -0.333333 + O 0.000000 0.000000 0.000000 + H 0.000000 0.000000 1.000000 + H 0.942809 0.000000 -0.333333 + O_ghost 0.000000 0.000000 0.000000 + H_ghost 0.000000 0.000000 1.000000 + H_ghost 0.942809 0.000000 -0.333333 &END COORD &KIND H_ghost BASIS_SET SZV-GTH-PADE @@ -62,15 +61,17 @@ POTENTIAL GTH-PADE-q6 &END KIND &PRINT - &INTERATOMIC_DISTANCES off - # Disable check of interatomic distances completely - CHECK_INTERATOMIC_DISTANCES 0.0 - &END INTERATOMIC_DISTANCES + &INTERATOMIC_DISTANCES off + # Disable check of interatomic distances completely + CHECK_INTERATOMIC_DISTANCES 0.0 + &END INTERATOMIC_DISTANCES &END PRINT + # + # ghost atoms should be allowed to be at identical locations as other atoms + # furthermore, they should not have vdw interactions with other atoms + # + &TOPOLOGY + CONN_FILE_FORMAT OFF + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ghost_overlap_vdw - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gpw-3/rsgrid-dist-1.inp b/tests/QS/regtest-gpw-3/rsgrid-dist-1.inp index bedbce51b8..2c807331fd 100644 --- a/tests/QS/regtest-gpw-3/rsgrid-dist-1.inp +++ b/tests/QS/regtest-gpw-3/rsgrid-dist-1.inp @@ -1,9 +1,14 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT rsgrid-dist-1 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 140 &END MGRID @@ -28,12 +33,12 @@ ABC 6.0 6.0 12.0 &END CELL &COORD - K 0.000000 0.000000 0.000000 - K 1.000000 0.000000 3.000000 - K 2.000000 2.000000 5.000000 - K 3.000000 2.000000 8.000000 - H 4.000000 0.000000 11.000000 - H 4.000000 1.000000 11.000000 + K 0.000000 0.000000 0.000000 + K 1.000000 0.000000 3.000000 + K 2.000000 2.000000 5.000000 + K 3.000000 2.000000 8.000000 + H 4.000000 0.000000 11.000000 + H 4.000000 1.000000 11.000000 &END COORD &KIND K BASIS_SET DZVP-GTH-PADE @@ -45,7 +50,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT rsgrid-dist-1 - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gpw-3/rsgrid-dist-2.inp b/tests/QS/regtest-gpw-3/rsgrid-dist-2.inp index 985af9bf84..05fb980170 100644 --- a/tests/QS/regtest-gpw-3/rsgrid-dist-2.inp +++ b/tests/QS/regtest-gpw-3/rsgrid-dist-2.inp @@ -1,9 +1,21 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT rsgrid-dist-2 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + STEPS 3 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID @@ -28,9 +40,9 @@ C 0.0 0.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -42,13 +54,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT rsgrid-dist-2 - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - STEPS 3 - &END MD -&END diff --git a/tests/QS/regtest-gpw-3/rsgrid-dist-3.inp b/tests/QS/regtest-gpw-3/rsgrid-dist-3.inp index 791bc4a260..15bdd2a0a1 100644 --- a/tests/QS/regtest-gpw-3/rsgrid-dist-3.inp +++ b/tests/QS/regtest-gpw-3/rsgrid-dist-3.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT rsgrid-dist-3 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -6,6 +12,12 @@ &MGRID CUTOFF 200 &END MGRID + &PRINT + &MO_CUBES + NHOMO 1 + NLUMO 1 + &END MO_CUBES + &END PRINT &QS EPS_DEFAULT 1.0E-12 EXTRAPOLATION PS @@ -17,21 +29,15 @@ MAX_SCF 3 SCF_GUESS ATOMIC &OT - MINIMIZER DIIS - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END + ENERGY_GAP 0.001 + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT &END SCF &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &END XC - &PRINT - &MO_CUBES - NHOMO 1 - NLUMO 1 - &END - &END PRINT &END DFT &SUBSYS &CELL @@ -40,9 +46,9 @@ C 0.0 2.0 5.0 &END CELL &COORD - O 0.000000 2.000000 1.940000 - H 0.000000 1.250000 2.520545 - H 0.000000 2.757136 2.520545 + O 0.000000 2.000000 1.940000 + H 0.000000 1.250000 2.520545 + H 0.000000 2.757136 2.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-BLYP @@ -54,8 +60,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT rsgrid-dist-3 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gpw-4/2H2O_meta_welltemp.inp b/tests/QS/regtest-gpw-4/2H2O_meta_welltemp.inp index 0c098bf551..c0356e1b04 100644 --- a/tests/QS/regtest-gpw-4/2H2O_meta_welltemp.inp +++ b/tests/QS/regtest-gpw-4/2H2O_meta_welltemp.inp @@ -1,9 +1,10 @@ &GLOBAL - PROJECT 2H2O_meta_welltemp PREFERRED_FFT_LIBRARY FFTW PRINT_LEVEL LOW + PROJECT 2H2O_meta_welltemp RUN_TYPE MD &END GLOBAL + &MOTION &FREE_ENERGY &METADYN @@ -11,33 +12,34 @@ NT_HILLS 2 WW 0.0001 &METAVAR - SCALE 0.0003 COLVAR 1 + SCALE 0.0003 &END METAVAR &METAVAR - SCALE 0.03 COLVAR 2 + SCALE 0.03 &END METAVAR &PRINT &COLVAR - FILENAME __STD_OUT__ - COMMON_ITERATION_LEVELS 3 - &END + COMMON_ITERATION_LEVELS 3 + FILENAME __STD_OUT__ + &END COLVAR &HILLS - FILENAME __STD_OUT__ - COMMON_ITERATION_LEVELS 3 - &END - &END + COMMON_ITERATION_LEVELS 3 + FILENAME __STD_OUT__ + &END HILLS + &END PRINT &END METADYN &END FREE_ENERGY &MD ENSEMBLE NVE STEPS 5 TEMPERATURE 100.0 - TEMP_TOL 1.0 - TIMESTEP 0.5 + TEMP_TOL 1.0 + TIMESTEP 0.5 &END MD &END MOTION + &FORCE_EVAL METHOD QUICKSTEP &DFT @@ -65,18 +67,31 @@ &CELL ABC 8.0 8.0 8.0 &END CELL + &COLVAR + &U + &END U + &END COLVAR + &COLVAR + &COORDINATION + EXPON_DENOMINATOR 6 + EXPON_NUMERATOR 3 + KINDS_FROM O + KINDS_TO O + R0 6.61404143748 + &END COORDINATION + &END COLVAR &COORD -O -1.5065 0.0 0.0 -H -0.56369324319 0.09909298318 0.0 -H -1.86242602118 0.87217009089 0.0 -O 1.5065 0.0 0.0 -H 1.82344868827 -0.46989575426 0.75490231761 -H 1.82344868827 -0.46989575426 -0.75490231761 + O -1.5065 0.0 0.0 + H -0.56369324319 0.09909298318 0.0 + H -1.86242602118 0.87217009089 0.0 + O 1.5065 0.0 0.0 + H 1.82344868827 -0.46989575426 0.75490231761 + H 1.82344868827 -0.46989575426 -0.75490231761 &END COORD &KIND H BASIS_SET DZVP-GTH-BLYP - POTENTIAL GTH-BLYP-q1 MASS 2.0 + POTENTIAL GTH-BLYP-q1 &END KIND &KIND O BASIS_SET DZVP-GTH-BLYP @@ -88,18 +103,5 @@ H 1.82344868827 -0.46989575426 -0.75490231761 &KINDS &END KINDS &END PRINT - &COLVAR - &U - &END U - &END COLVAR - &COLVAR - &COORDINATION - KINDS_FROM O - KINDS_TO O - R0 6.61404143748 - EXPON_NUMERATOR 3 - EXPON_DENOMINATOR 6 - &END COORDINATION - &END COLVAR &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-4/C2H4-meta.inp b/tests/QS/regtest-gpw-4/C2H4-meta.inp index d545551eaf..e5c220fdf1 100644 --- a/tests/QS/regtest-gpw-4/C2H4-meta.inp +++ b/tests/QS/regtest-gpw-4/C2H4-meta.inp @@ -1,3 +1,33 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT C2H4-meta + RUN_TYPE MD +&END GLOBAL + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS + #LAGRANGE + NT_HILLS 1 + WW 1.0e-2 + # Metavar ref0 e ref1 + &METAVAR + COLVAR 1 + LAMBDA 0.1 + MASS 10.0 + SCALE 0.1 + &END METAVAR + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVE + STEPS 3 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -23,13 +53,37 @@ &CELL ABC 6.0 6.0 8.0 &END CELL + &COLVAR + &BOND_ROTATION + P1_BOND1 3 + P1_BOND2 1 + P2_BOND1 4 + P2_BOND2 2 + &POINT + ATOMS 1 + TYPE GEO_CENTER + &END POINT + &POINT + ATOMS 2 + TYPE GEO_CENTER + &END POINT + &POINT + ATOMS 3 4 + TYPE GEO_CENTER + &END POINT + &POINT + ATOMS 5 6 + TYPE GEO_CENTER + &END POINT + &END BOND_ROTATION + &END COLVAR &COORD - C -0.2558206925 -0.0449868417 0.6850619693 - C -0.2214915625 -0.0386665897 -0.6514432536 - H -0.4100752923 0.8714166677 1.2581094627 - H -0.1401850725 -0.9650616559 1.2579495323 - H -0.0795226532 -0.9560364450 -1.2252531634 - H -0.3538336094 0.8817708920 -1.2228724740 + C -0.2558206925 -0.0449868417 0.6850619693 + C -0.2214915625 -0.0386665897 -0.6514432536 + H -0.4100752923 0.8714166677 1.2581094627 + H -0.1401850725 -0.9650616559 1.2579495323 + H -0.0795226532 -0.9560364450 -1.2252531634 + H -0.3538336094 0.8817708920 -1.2228724740 &END COORD &KIND H BASIS_SET SZV-GTH-PADE @@ -39,57 +93,5 @@ BASIS_SET SZV-GTH-PADE POTENTIAL GTH-PADE-q4 &END KIND - &COLVAR - &BOND_ROTATION - &POINT - TYPE GEO_CENTER - ATOMS 1 - &END - &POINT - TYPE GEO_CENTER - ATOMS 2 - &END - &POINT - TYPE GEO_CENTER - ATOMS 3 4 - &END - &POINT - TYPE GEO_CENTER - ATOMS 5 6 - &END - P1_BOND1 3 - P2_BOND1 4 - P1_BOND2 1 - P2_BOND2 2 - &END BOND_ROTATION - &END COLVAR &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT C2H4-meta - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 3 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &END MD - &FREE_ENERGY - &METADYN - DO_HILLS - #LAGRANGE - NT_HILLS 1 - WW 1.0e-2 - # Metavar ref0 e ref1 - &METAVAR - LAMBDA 0.1 - MASS 10.0 - SCALE 0.1 - COLVAR 1 - &END METAVAR - &END METADYN - &END -&END MOTION diff --git a/tests/QS/regtest-gpw-4/Cu.inp b/tests/QS/regtest-gpw-4/Cu.inp index 60ff6e8dd6..4927bae34b 100644 --- a/tests/QS/regtest-gpw-4/Cu.inp +++ b/tests/QS/regtest-gpw-4/Cu.inp @@ -1,10 +1,15 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT Cu +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL CHARGE +1 LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID @@ -25,10 +30,10 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - CU 0.0 0.0 -1.5 - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + CU 0.0 0.0 -1.5 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -44,7 +49,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Cu - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gpw-4/H-extpot.inp b/tests/QS/regtest-gpw-4/H-extpot.inp index 93fc76971f..01fe69a0c9 100644 --- a/tests/QS/regtest-gpw-4/H-extpot.inp +++ b/tests/QS/regtest-gpw-4/H-extpot.inp @@ -1,12 +1,31 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H-extpot + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - CHARGE +1 BASIS_SET_FILE_NAME BASIS_SET + CHARGE +1 POTENTIAL_FILE_NAME POTENTIAL + &EXTERNAL_POTENTIAL + FUNCTION A + PARAMETERS A + VALUES [eV] 10.0 + &END EXTERNAL_POTENTIAL &MGRID CUTOFF 200 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &PRINT + &DERIVATIVES + &END DERIVATIVES + &END PRINT &QS &END QS &SCF @@ -17,26 +36,17 @@ &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &POISSON - POISSON_SOLVER MT - PERIODIC NONE - &END - &EXTERNAL_POTENTIAL - FUNCTION A - PARAMETERS A - VALUES [eV] 10.0 - &END - &PRINT - &DERIVATIVES - &END - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -44,16 +54,7 @@ &END KIND &TOPOLOGY &CENTER_COORDINATES - &END - &END + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT H-extpot - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gpw-4/H.inp b/tests/QS/regtest-gpw-4/H.inp index 5123cff871..70e6c5e416 100644 --- a/tests/QS/regtest-gpw-4/H.inp +++ b/tests/QS/regtest-gpw-4/H.inp @@ -1,8 +1,23 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H + RUN_TYPE ENERGY_FORCE +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 3 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - LSD BASIS_SET_FILE_NAME BASIS_MOLOPT + LSD POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 280 @@ -18,15 +33,15 @@ IGNORE_CONVERGENCE_FAILURE MAX_SCF 20 SCF_GUESS ATOMIC - &OUTER_SCF - EPS_SCF 3.0E-6 - MAX_SCF 20 - &END &OT - MINIMIZER DIIS - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END + ENERGY_GAP 0.001 + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT + &OUTER_SCF + EPS_SCF 3.0E-6 + MAX_SCF 20 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL BLYP @@ -38,7 +53,7 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - H 0.000000 0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH @@ -46,16 +61,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 3 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-gpw-4/H2-geo-1.inp b/tests/QS/regtest-gpw-4/H2-geo-1.inp index 891021beed..7f2f8d5b70 100644 --- a/tests/QS/regtest-gpw-4/H2-geo-1.inp +++ b/tests/QS/regtest-gpw-4/H2-geo-1.inp @@ -1,3 +1,16 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2-geo-1 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + OPTIMIZER BFGS + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -21,8 +34,8 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - H 0.0 0.0 0.0 - H 0.8 0.0 0.0 + H 0.0 0.0 0.0 + H 0.8 0.0 0.0 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -34,14 +47,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2-geo-1 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - OPTIMIZER BFGS - &END GEO_OPT -&END MOTION diff --git a/tests/QS/regtest-gpw-4/H2-geo-2.inp b/tests/QS/regtest-gpw-4/H2-geo-2.inp index 895ebacdc1..e3488fb90a 100644 --- a/tests/QS/regtest-gpw-4/H2-geo-2.inp +++ b/tests/QS/regtest-gpw-4/H2-geo-2.inp @@ -1,3 +1,16 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2-geo-2 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + OPTIMIZER LBFGS + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -21,8 +34,8 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - H 0.0 0.0 0.0 - H 0.8 0.0 0.0 + H 0.0 0.0 0.0 + H 0.8 0.0 0.0 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -34,14 +47,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2-geo-2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - OPTIMIZER LBFGS - &END GEO_OPT -&END MOTION diff --git a/tests/QS/regtest-gpw-4/H2-geo-3.inp b/tests/QS/regtest-gpw-4/H2-geo-3.inp index 2317a84eb3..0b39cc4ede 100644 --- a/tests/QS/regtest-gpw-4/H2-geo-3.inp +++ b/tests/QS/regtest-gpw-4/H2-geo-3.inp @@ -1,3 +1,16 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2-geo-3 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + OPTIMIZER CG + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -21,8 +34,8 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - H 0.0 0.0 0.0 - H 0.8 0.0 0.0 + H 0.0 0.0 0.0 + H 0.8 0.0 0.0 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -34,14 +47,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2-geo-3 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - OPTIMIZER CG - &END GEO_OPT -&END MOTION diff --git a/tests/QS/regtest-gpw-4/H2-geo-4.inp b/tests/QS/regtest-gpw-4/H2-geo-4.inp index 772824b6bf..177f4f20a7 100644 --- a/tests/QS/regtest-gpw-4/H2-geo-4.inp +++ b/tests/QS/regtest-gpw-4/H2-geo-4.inp @@ -1,3 +1,21 @@ +&GLOBAL + PROJECT H2-geo-4 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + OPTIMIZER CG + &CG + MAX_STEEP_STEPS 1 + &LINE_SEARCH + TYPE FIT + &END LINE_SEARCH + &END CG + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -22,8 +40,8 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - H 0.0 0.0 0.0 - H 0.9 0.0 0.0 + H 0.0 0.0 0.0 + H 0.9 0.0 0.0 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -35,19 +53,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2-geo-4 - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - OPTIMIZER CG - MAX_ITER 2 - &CG - MAX_STEEP_STEPS 1 - &LINE_SEARCH - TYPE FIT - &END - &END CG - &END GEO_OPT -&END MOTION diff --git a/tests/QS/regtest-gpw-4/H2-geo-5.inp b/tests/QS/regtest-gpw-4/H2-geo-5.inp index 563bf7e91c..4a42325f78 100644 --- a/tests/QS/regtest-gpw-4/H2-geo-5.inp +++ b/tests/QS/regtest-gpw-4/H2-geo-5.inp @@ -1,3 +1,21 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2-geo-2 + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_DR 0.0000001 + MAX_FORCE 0.00001 + MAX_ITER 500 + OPTIMIZER LBFGS + &LBFGS + TRUST_RADIUS 0.05 + &END LBFGS + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -21,8 +39,8 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - H 0.0 0.0 0.0 - H 1.5 0.0 0.0 + H 0.0 0.0 0.0 + H 1.5 0.0 0.0 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -34,19 +52,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2-geo-2 - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 500 - OPTIMIZER LBFGS - MAX_FORCE 0.00001 - MAX_DR 0.0000001 - &LBFGS - TRUST_RADIUS 0.05 - &END LBFGS - &END GEO_OPT -&END MOTION diff --git a/tests/QS/regtest-gpw-4/H2O+SC.inp b/tests/QS/regtest-gpw-4/H2O+SC.inp index ee63bc6c08..3cecaa5e85 100644 --- a/tests/QS/regtest-gpw-4/H2O+SC.inp +++ b/tests/QS/regtest-gpw-4/H2O+SC.inp @@ -1,10 +1,35 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O+SC + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVT + STEPS 3 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON 100.0 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL CHARGE +1 LSD + POTENTIAL_FILE_NAME POTENTIAL + &DENSITY_FITTING + &END DENSITY_FITTING &MGRID CUTOFF 100 &END MGRID @@ -19,17 +44,20 @@ &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &DENSITY_FITTING - &END &END DFT + &PROPERTIES + &FIT_CHARGE + TYPE_OF_DENSITY SPIN + &END FIT_CHARGE + &END PROPERTIES &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -40,30 +68,4 @@ POTENTIAL GTH-PADE-q6 &END KIND &END SUBSYS - &PROPERTIES - &FIT_CHARGE - TYPE_OF_DENSITY SPIN - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT H2O+SC - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 3 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 100.0 - MTS 2 - &END NOSE - &END - &END MD -&END MOTION diff --git a/tests/QS/regtest-gpw-4/H2O-5.inp b/tests/QS/regtest-gpw-4/H2O-5.inp index aa7c773f5f..515c12f542 100644 --- a/tests/QS/regtest-gpw-4/H2O-5.inp +++ b/tests/QS/regtest-gpw-4/H2O-5.inp @@ -1,3 +1,18 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-5 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE ISOKIN + STEPS 3 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -23,9 +38,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -37,16 +52,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-5 - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE ISOKIN - STEPS 3 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-gpw-4/H2O-6.inp b/tests/QS/regtest-gpw-4/H2O-6.inp index 84657c02a6..3ea79cf3a2 100644 --- a/tests/QS/regtest-gpw-4/H2O-6.inp +++ b/tests/QS/regtest-gpw-4/H2O-6.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-6 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -24,9 +29,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -38,7 +43,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-6 - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gpw-4/H2O-7.inp b/tests/QS/regtest-gpw-4/H2O-7.inp index 97219a3fee..8f71d0f546 100644 --- a/tests/QS/regtest-gpw-4/H2O-7.inp +++ b/tests/QS/regtest-gpw-4/H2O-7.inp @@ -1,5 +1,27 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-7 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NPT_I + STEPS 6 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &BAROSTAT + &END BAROSTAT + &THERMOSTAT + &NOSE + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep + STRESS_TENSOR ANALYTICAL &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL @@ -23,9 +45,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -36,24 +58,4 @@ POTENTIAL GTH-PADE-q6 &END KIND &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PROJECT H2O-7 - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NPT_I - STEPS 6 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &THERMOSTAT - &NOSE - &END - &END - &BAROSTAT - &END - &END MD -&END MOTION diff --git a/tests/QS/regtest-gpw-4/H2O-8.inp b/tests/QS/regtest-gpw-4/H2O-8.inp index c1795c137e..82b9f0f0dd 100644 --- a/tests/QS/regtest-gpw-4/H2O-8.inp +++ b/tests/QS/regtest-gpw-4/H2O-8.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-8 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -9,27 +15,27 @@ ! if distributed the x direction should be sliced in 3, ! the others are free &RS_GRID - DISTRIBUTION_TYPE AUTOMATIC - DISTRIBUTION_LAYOUT 3 -1 -1 - &END + DISTRIBUTION_LAYOUT 3 -1 -1 + DISTRIBUTION_TYPE AUTOMATIC + &END RS_GRID ! second grid level should be replicated &RS_GRID - DISTRIBUTION_TYPE REPLICATED - &END + DISTRIBUTION_TYPE REPLICATED + &END RS_GRID ! third and fourth should be distributed exactly slicing 12x1x1 ! (unless these distribution can not be accepted, i.e. overlap) &RS_GRID - DISTRIBUTION_TYPE DISTRIBUTED - DISTRIBUTION_LAYOUT 12 1 1 - &END + DISTRIBUTION_LAYOUT 12 1 1 + DISTRIBUTION_TYPE DISTRIBUTED + &END RS_GRID &END MGRID &QS - WF_INTERPOLATION PS EXTRAPOLATION_ORDER 3 + WF_INTERPOLATION PS &END QS &SCF IGNORE_CONVERGENCE_FAILURE - MAX_SCF 1 + MAX_SCF 1 SCF_GUESS ATOMIC &END SCF &XC @@ -42,9 +48,9 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -56,8 +62,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-8 - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gpw-4/H2O-9.inp b/tests/QS/regtest-gpw-4/H2O-9.inp index 78874e28c7..b9789096b3 100644 --- a/tests/QS/regtest-gpw-4/H2O-9.inp +++ b/tests/QS/regtest-gpw-4/H2O-9.inp @@ -11,8 +11,8 @@ &MD ENSEMBLE NVE STEPS 3 - TIMESTEP 0.5 TEMPERATURE 300.0 + TIMESTEP 0.5 &END MD &END MOTION @@ -24,12 +24,12 @@ &MGRID CUTOFF 200 &RS_GRID - DISTRIBUTION_TYPE DISTRIBUTED - &END + DISTRIBUTION_TYPE DISTRIBUTED + &END RS_GRID &END MGRID &QS - WF_INTERPOLATION PS EXTRAPOLATION_ORDER 3 + WF_INTERPOLATION PS &END QS &SCF IGNORE_CONVERGENCE_FAILURE @@ -46,9 +46,9 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O &END COORD &KIND H BASIS_SET DZVP-GTH-PADE diff --git a/tests/QS/regtest-gpw-4/H2O-analytic_vee.inp b/tests/QS/regtest-gpw-4/H2O-analytic_vee.inp index 8e77dae07b..b1463a506b 100644 --- a/tests/QS/regtest-gpw-4/H2O-analytic_vee.inp +++ b/tests/QS/regtest-gpw-4/H2O-analytic_vee.inp @@ -1,11 +1,50 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-2 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVT + STEPS 5 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON 100.0 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL + &EXTERNAL_POTENTIAL + FUNCTION A*X + PARAMETERS A + VALUES [eV*angstrom^-1] 1.0 + &END EXTERNAL_POTENTIAL &MGRID CUTOFF 200 &END MGRID + &PRINT + &DERIVATIVES + &END DERIVATIVES + &EXTERNAL_POTENTIAL_CUBE + FILENAME =pot.cube + STRIDE 1 + &EACH + MD 5 + &END EACH + &END EXTERNAL_POTENTIAL_CUBE + &END PRINT &QS EPS_DEFAULT 1.0E-8 &END QS @@ -17,36 +56,16 @@ &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &EXTERNAL_POTENTIAL - FUNCTION A*X - PARAMETERS A - VALUES [eV*angstrom^-1] 1.0 - &END - &PRINT - &EXTERNAL_POTENTIAL_CUBE - FILENAME =pot.cube - STRIDE 1 - &EACH - MD 5 - &END - &END EXTERNAL_POTENTIAL_CUBE - &DERIVATIVES - &END DERIVATIVES - &END PRINT &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END CENTER_COORDINATES - &END TOPOLOGY &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -55,26 +74,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-2 - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 5 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 100.0 - MTS 2 - &END NOSE - &END - &END MD -&END MOTION diff --git a/tests/QS/regtest-gpw-4/H2O-debug-1.inp b/tests/QS/regtest-gpw-4/H2O-debug-1.inp index 908cd97156..ef1465b973 100644 --- a/tests/QS/regtest-gpw-4/H2O-debug-1.inp +++ b/tests/QS/regtest-gpw-4/H2O-debug-1.inp @@ -1,3 +1,12 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-debug-1 + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG +&END DEBUG + &FORCE_EVAL METHOD Quickstep &DFT @@ -23,9 +32,9 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET SZV-GTH-PADE @@ -37,10 +46,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-debug-1 - RUN_TYPE DEBUG - PRINT_LEVEL LOW -&END GLOBAL -&DEBUG -&END diff --git a/tests/QS/regtest-gpw-4/H2O-debug-2.inp b/tests/QS/regtest-gpw-4/H2O-debug-2.inp index 7cdcc92292..6eb0c7c839 100644 --- a/tests/QS/regtest-gpw-4/H2O-debug-2.inp +++ b/tests/QS/regtest-gpw-4/H2O-debug-2.inp @@ -1,3 +1,18 @@ +&GLOBAL + PRINT_LEVEL DEBUG + PROJECT H2O-debug-2 + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -23,9 +38,9 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -37,16 +52,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-debug-2 - RUN_TYPE md - PRINT_LEVEL DEBUG -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 1 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-gpw-4/H2O-debug-3.inp b/tests/QS/regtest-gpw-4/H2O-debug-3.inp index a4a145cc64..a6fb282a4c 100644 --- a/tests/QS/regtest-gpw-4/H2O-debug-3.inp +++ b/tests/QS/regtest-gpw-4/H2O-debug-3.inp @@ -1,3 +1,18 @@ +&GLOBAL + PRINT_LEVEL DEBUG + PROJECT H2O-debug-3 + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -23,9 +38,9 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET SZV-GTH-PADE @@ -37,16 +52,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-debug-3 - RUN_TYPE md - PRINT_LEVEL DEBUG -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 1 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-gpw-4/H2O-debug-4.inp b/tests/QS/regtest-gpw-4/H2O-debug-4.inp index 2d75af8d7d..6613a79986 100644 --- a/tests/QS/regtest-gpw-4/H2O-debug-4.inp +++ b/tests/QS/regtest-gpw-4/H2O-debug-4.inp @@ -1,11 +1,45 @@ +&GLOBAL + PRINT_LEVEL DEBUG + PROJECT H2O-debug-4 + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL + &LOCALIZE T + &PRINT + &MOLECULAR_DIPOLES + COMMON_ITERATION_LEVELS 2 + PERIODIC + &END MOLECULAR_DIPOLES + &TOTAL_DIPOLE + COMMON_ITERATION_LEVELS 2 + PERIODIC T + REFERENCE COAC + &END TOTAL_DIPOLE + &WANNIER_CENTERS + FORMAT XMOL + IONS+CENTERS + &END WANNIER_CENTERS + &END PRINT + &END LOCALIZE &MGRID CUTOFF 50 &END MGRID + &PRINT + &END PRINT &QS EXTRAPOLATION USE_PREV_WF &END QS @@ -17,34 +51,15 @@ &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &LOCALIZE T - &PRINT - &WANNIER_CENTERS - IONS+CENTERS - FORMAT XMOL - &END - &MOLECULAR_DIPOLES - COMMON_ITERATION_LEVELS 2 - PERIODIC - &END - &TOTAL_DIPOLE - COMMON_ITERATION_LEVELS 2 - PERIODIC T - REFERENCE COAC - &END - &END - &END - &PRINT - &END &END DFT &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET SZV-GTH-PADE @@ -56,16 +71,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-debug-4 - RUN_TYPE md - PRINT_LEVEL DEBUG -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 1 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-gpw-4/H2O-debug-5.inp b/tests/QS/regtest-gpw-4/H2O-debug-5.inp index 99b6aba0fe..966a741e81 100644 --- a/tests/QS/regtest-gpw-4/H2O-debug-5.inp +++ b/tests/QS/regtest-gpw-4/H2O-debug-5.inp @@ -1,6 +1,19 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-debug-5 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT + &LOCALIZE T + &PRINT + &MOLECULAR_DIPOLES + PERIODIC F + &END MOLECULAR_DIPOLES + &END PRINT + &END LOCALIZE &MGRID CUTOFF 250 &END MGRID @@ -11,33 +24,26 @@ EPS_SCF 1.0E-6 SCF_GUESS ATOMIC &OT ON - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &END SCF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &LOCALIZE T - &PRINT - &MOLECULAR_DIPOLES - PERIODIC F - &END - &END - &END &END DFT &SUBSYS &CELL ABC 8.0 8.0 8.0 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 &END COORD &KIND H BASIS_SET SZV-GTH-PADE @@ -49,8 +55,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-debug-5 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gpw-4/H2O-debug-6.inp b/tests/QS/regtest-gpw-4/H2O-debug-6.inp index 836171b635..94cd724b30 100644 --- a/tests/QS/regtest-gpw-4/H2O-debug-6.inp +++ b/tests/QS/regtest-gpw-4/H2O-debug-6.inp @@ -1,7 +1,20 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-debug-6 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT LSD + &LOCALIZE T + &PRINT + &MOLECULAR_DIPOLES + PERIODIC T + &END MOLECULAR_DIPOLES + &END PRINT + &END LOCALIZE &MGRID CUTOFF 250 &END MGRID @@ -12,33 +25,26 @@ EPS_SCF 1.0E-6 SCF_GUESS ATOMIC &OT ON - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &END SCF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &LOCALIZE T - &PRINT - &MOLECULAR_DIPOLES - PERIODIC T - &END - &END - &END &END DFT &SUBSYS &CELL ABC 8.0 8.0 8.0 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 &END COORD &KIND H BASIS_SET SZV-GTH-PADE @@ -50,8 +56,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-debug-6 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gpw-4/H2O-debug-7.inp b/tests/QS/regtest-gpw-4/H2O-debug-7.inp index a227066274..b1a809a344 100644 --- a/tests/QS/regtest-gpw-4/H2O-debug-7.inp +++ b/tests/QS/regtest-gpw-4/H2O-debug-7.inp @@ -1,7 +1,23 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-debug-7 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT LSD + &LOCALIZE T + &PRINT + &MOLECULAR_DIPOLES + PERIODIC T + &END MOLECULAR_DIPOLES + &MOLECULAR_MOMENTS + ORDER 2 + &END MOLECULAR_MOMENTS + &END PRINT + &END LOCALIZE &MGRID CUTOFF 250 &END MGRID @@ -12,36 +28,26 @@ EPS_SCF 1.0E-6 SCF_GUESS ATOMIC &OT ON - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - &END + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT &END SCF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &LOCALIZE T - &PRINT - &MOLECULAR_DIPOLES - PERIODIC T - &END - &MOLECULAR_MOMENTS - ORDER 2 - &END - &END - &END &END DFT &SUBSYS &CELL ABC 8.0 8.0 8.0 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 &END COORD &KIND H BASIS_SET SZV-GTH-PADE @@ -53,8 +59,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-debug-7 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gpw-4/H2O-debug-8.inp b/tests/QS/regtest-gpw-4/H2O-debug-8.inp index 94c8d56e69..9aa96a2afe 100644 --- a/tests/QS/regtest-gpw-4/H2O-debug-8.inp +++ b/tests/QS/regtest-gpw-4/H2O-debug-8.inp @@ -1,6 +1,20 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-debug-6 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT + &LOCALIZE T + METHOD SCDM + &PRINT + &MOLECULAR_DIPOLES + PERIODIC T + &END MOLECULAR_DIPOLES + &END PRINT + &END LOCALIZE &MGRID CUTOFF 250 &END MGRID @@ -11,34 +25,26 @@ EPS_SCF 1.0E-6 SCF_GUESS ATOMIC &OT ON - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &END SCF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &LOCALIZE T - METHOD SCDM - &PRINT - &MOLECULAR_DIPOLES - PERIODIC T - &END - &END - &END &END DFT &SUBSYS &CELL ABC 8.0 8.0 8.0 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 &END COORD &KIND H BASIS_SET SZV-GTH-PADE @@ -50,8 +56,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-debug-6 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gpw-4/H2O-extpot.inp b/tests/QS/regtest-gpw-4/H2O-extpot.inp index 35255e6df6..a22cf03c8a 100644 --- a/tests/QS/regtest-gpw-4/H2O-extpot.inp +++ b/tests/QS/regtest-gpw-4/H2O-extpot.inp @@ -1,8 +1,28 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-extpot + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 5 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL + &EXTERNAL_POTENTIAL + FUNCTION X*(A/B) + PARAMETERS A B + VALUES [eV] 10.0 [angstrom] 6.0 + &END EXTERNAL_POTENTIAL &MGRID CUTOFF 100 &END MGRID @@ -16,20 +36,15 @@ &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &EXTERNAL_POTENTIAL - FUNCTION X*(A/B) - PARAMETERS A B - VALUES [eV] 10.0 [angstrom] 6.0 - &END &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -41,20 +56,7 @@ &END KIND &TOPOLOGY &CENTER_COORDINATES - &END - &END + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-extpot - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 5 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-gpw-4/H2O-gapw.inp b/tests/QS/regtest-gpw-4/H2O-gapw.inp index 0d45b6bccb..24e6317ce2 100644 --- a/tests/QS/regtest-gpw-4/H2O-gapw.inp +++ b/tests/QS/regtest-gpw-4/H2O-gapw.inp @@ -1,5 +1,27 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-gapw-npt + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NPT_I + STEPS 6 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &BAROSTAT + &END BAROSTAT + &THERMOSTAT + &NOSE + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep + STRESS_TENSOR ANALYTICAL &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL @@ -8,8 +30,8 @@ NGRIDS 1 &END MGRID &QS - METHOD GAPW EPS_DEFAULT 1.0E-8 + METHOD GAPW &END QS &SCF EPS_SCF 1.0E-4 @@ -28,9 +50,9 @@ &END CELL_REF &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -41,24 +63,4 @@ POTENTIAL GTH-PADE-q6 &END KIND &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PROJECT H2O-gapw-npt - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NPT_I - STEPS 6 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &THERMOSTAT - &NOSE - &END - &END - &BAROSTAT - &END - &END MD -&END MOTION diff --git a/tests/QS/regtest-gpw-4/H2O-meta_g.inp b/tests/QS/regtest-gpw-4/H2O-meta_g.inp index 568a7bdbbf..eefaea6470 100644 --- a/tests/QS/regtest-gpw-4/H2O-meta_g.inp +++ b/tests/QS/regtest-gpw-4/H2O-meta_g.inp @@ -1,3 +1,46 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-meta_g + RUN_TYPE MD +&END GLOBAL + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS + LAGRANGE + NT_HILLS 3 + WW 1.0e-3 + &METAVAR + COLVAR 1 + LAMBDA 0.1 + MASS 10.0 + SCALE 0.02 + &END METAVAR + &METAVAR + COLVAR 2 + LAMBDA 0.1 + MASS 10.0 + SCALE 0.02 + &END METAVAR + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVT + STEPS 9 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON 100.0 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -20,10 +63,36 @@ &CELL ABC 5.0 5.0 5.0 &END CELL + &COLVAR + &COORDINATION + ATOMS_FROM 2 + ATOMS_TO 1 3 + R_0 2.3 + &POINT + ATOMS 2 + TYPE GEO_CENTER + &END POINT + &POINT + ATOMS 1 + TYPE GEO_CENTER + &END POINT + &POINT + ATOMS 3 + TYPE GEO_CENTER + &END POINT + &END COORDINATION + &END COLVAR + &COLVAR + &COORDINATION + ATOMS_FROM 2 + ATOMS_TO 3 + R_0 2.3 + &END COORDINATION + &END COLVAR &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -33,72 +102,5 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND - &COLVAR - &COORDINATION - &POINT - TYPE GEO_CENTER - ATOMS 2 - &END - &POINT - TYPE GEO_CENTER - ATOMS 1 - &END - &POINT - TYPE GEO_CENTER - ATOMS 3 - &END - ATOMS_FROM 2 - ATOMS_TO 1 3 - R_0 2.3 - &END COORDINATION - &END COLVAR - &COLVAR - &COORDINATION - ATOMS_FROM 2 - ATOMS_TO 3 - R_0 2.3 - &END COORDINATION - &END COLVAR &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-meta_g - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 9 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 100.0 - MTS 2 - &END NOSE - &END - &END MD - &FREE_ENERGY - &METADYN - DO_HILLS - LAGRANGE - NT_HILLS 3 - WW 1.0e-3 - &METAVAR - LAMBDA 0.1 - MASS 10.0 - SCALE 0.02 - COLVAR 1 - &END METAVAR - &METAVAR - LAMBDA 0.1 - MASS 10.0 - SCALE 0.02 - COLVAR 2 - &END METAVAR - &END METADYN - &END -&END MOTION diff --git a/tests/QS/regtest-gpw-4/H2O-meta_hydro.inp b/tests/QS/regtest-gpw-4/H2O-meta_hydro.inp index 2fd341ba23..58b287914c 100644 --- a/tests/QS/regtest-gpw-4/H2O-meta_hydro.inp +++ b/tests/QS/regtest-gpw-4/H2O-meta_hydro.inp @@ -1,66 +1,111 @@ &GLOBAL - PROJECT H2O-meta_hydro PRINT_LEVEL LOW PROGRAM CP2K + PROJECT H2O-meta_hydro RUN_TYPE md &END GLOBAL + &MOTION - &MD - ENSEMBLE NVT - STEPS 5 - TIMESTEP 0.50 - TEMPERATURE 150 - &THERMOSTAT - REGION MASSIVE - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON [wavenumber_t] 5000 - MTS 2 - &END NOSE - &END - &END MD &FREE_ENERGY METHOD METADYN &METADYN DO_HILLS T NT_HILLS 1 - WW .005 TEMPERATURE 150. + WW .005 &METAVAR + COLVAR 1 LAMBDA 1.2 MASS 40. - COLVAR 1 SCALE .050 &END METAVAR &METAVAR - MASS 40. COLVAR 2 + MASS 40. SCALE .2 &END METAVAR &END METADYN &END FREE_ENERGY + &MD + ENSEMBLE NVT + STEPS 5 + TEMPERATURE 150 + TIMESTEP 0.50 + &THERMOSTAT + REGION MASSIVE + &NOSE + LENGTH 3 + MTS 2 + TIMECON [wavenumber_t] 5000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD &END MOTION + &FORCE_EVAL METHOD QUICKSTEP + &DFT + BASIS_SET_FILE_NAME BASIS_SET + CHARGE +1 + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 50 + &END MGRID + &QS + &END QS + &SCF + ADDED_MOS 50 + EPS_SCF 1.0E-3 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT &SUBSYS &CELL ABC 8.0 8.0 8.0 &END CELL + &COLVAR + &HYDRONIUM_SHELL + HYDROGENS 2 3 5 6 8 9 11 12 13 + LAMBDA 10. + NH 2.2 + OXYGENS 1 4 7 10 + POH 8 + POO 8 + QOH 16 + QOO 16 + ROH 2.2 + ROO 5.5 + &END HYDRONIUM_SHELL + &END COLVAR + &COLVAR + &HYDRONIUM_DISTANCE + HYDROGENS 2 3 5 6 8 9 11 12 13 + LAMBDA 20. + NH 2.4 + OXYGENS 1 4 7 10 + PM 20 + QM 40 + &END HYDRONIUM_DISTANCE + &END COLVAR &COORD - O 0.000000 0.000000 0.000000 - H 0.120000 0.060000 -0.990000 - H -0.960000 -0.250000 0.160000 - O 0.140000 2.389000 0.920000 - H 0.480000 2.609000 1.790000 - H -0.040000 3.269000 0.540000 - O -2.450000 -0.590000 0.410000 - H -2.874000 -0.061000 0.935000 - H -2.760000 -1.480000 0.620000 - O -0.140000 0.254000 -2.427000 - H -1.043000 0.354000 -2.615000 - H 0.252000 0.281000 -3.381000 - H 0.100000 0.930000 0.350000 + O 0.000000 0.000000 0.000000 + H 0.120000 0.060000 -0.990000 + H -0.960000 -0.250000 0.160000 + O 0.140000 2.389000 0.920000 + H 0.480000 2.609000 1.790000 + H -0.040000 3.269000 0.540000 + O -2.450000 -0.590000 0.410000 + H -2.874000 -0.061000 0.935000 + H -2.760000 -1.480000 0.620000 + O -0.140000 0.254000 -2.427000 + H -1.043000 0.354000 -2.615000 + H 0.252000 0.281000 -3.381000 + H 0.100000 0.930000 0.350000 &END COORD &KIND O BASIS_SET DZVP-GTH-PADE @@ -74,48 +119,5 @@ &ATOMIC_COORDINATES SILENT &END ATOMIC_COORDINATES &END PRINT - &COLVAR - &HYDRONIUM_SHELL - OXYGENS 1 4 7 10 - HYDROGENS 2 3 5 6 8 9 11 12 13 - ROO 5.5 - ROH 2.2 - NH 2.2 - POH 8 - QOH 16 - POO 8 - QOO 16 - LAMBDA 10. - &END HYDRONIUM_SHELL - &END COLVAR - &COLVAR - &HYDRONIUM_DISTANCE - OXYGENS 1 4 7 10 - HYDROGENS 2 3 5 6 8 9 11 12 13 - NH 2.4 - PM 20 - QM 40 - LAMBDA 20. - &END HYDRONIUM_DISTANCE - &END COLVAR &END SUBSYS - &DFT - BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL - CHARGE +1 - &MGRID - CUTOFF 50 - &END MGRID - &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-3 - ADDED_MOS 50 - &END SCF - &QS - &END QS - &XC - &XC_FUNCTIONAL Pade - &END XC_FUNCTIONAL - &END XC - &END DFT &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-4/H2O-read_cube.inp b/tests/QS/regtest-gpw-4/H2O-read_cube.inp index 93e9168193..0a5e103591 100644 --- a/tests/QS/regtest-gpw-4/H2O-read_cube.inp +++ b/tests/QS/regtest-gpw-4/H2O-read_cube.inp @@ -1,11 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-2 + RUN_TYPE MD + #TRACE +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVT + STEPS 5 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON 100.0 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL + &EXTERNAL_POTENTIAL + #FUNCTION A*X + #PARAMETERS A + #VALUES [eV*angstrom^-1] 1.0 + READ_FROM_CUBE .TRUE. + &END EXTERNAL_POTENTIAL &MGRID CUTOFF 200 &END MGRID + &PRINT + &DERIVATIVES + &END DERIVATIVES + &END PRINT &QS EPS_DEFAULT 1.0E-8 &END QS @@ -17,30 +51,16 @@ &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &EXTERNAL_POTENTIAL - #FUNCTION A*X - #PARAMETERS A - #VALUES [eV*angstrom^-1] 1.0 - READ_FROM_CUBE .TRUE. - &END - &PRINT - &DERIVATIVES - &END DERIVATIVES - &END PRINT &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END CENTER_COORDINATES - &END TOPOLOGY &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -49,27 +69,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-2 - RUN_TYPE MD - PRINT_LEVEL LOW - #TRACE -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 5 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 100.0 - MTS 2 - &END NOSE - &END - &END MD -&END MOTION diff --git a/tests/QS/regtest-gpw-4/H2O_wavelet_XZ.inp b/tests/QS/regtest-gpw-4/H2O_wavelet_XZ.inp index 5ff07ebcd9..6120d590d3 100644 --- a/tests/QS/regtest-gpw-4/H2O_wavelet_XZ.inp +++ b/tests/QS/regtest-gpw-4/H2O_wavelet_XZ.inp @@ -1,18 +1,24 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_wavelet_XZ + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL - &POISSON - PERIODIC XZ - POISSON WAVELET - &WAVELET - SCF_TYPE 14 - &END WAVELET - &END POISSON &MGRID CUTOFF 100 &END MGRID + &POISSON + PERIODIC XZ + POISSON WAVELET + &WAVELET + SCF_TYPE 14 + &END WAVELET + &END POISSON &QS EPS_DEFAULT 1.0E-8 &END QS @@ -35,9 +41,9 @@ PERIODIC XZ &END CELL &COORD - O 0.000000 4.000000 -0.065587 - H 0.000000 3.242800 0.520545 - H 0.000000 3.757136 0.520545 + O 0.000000 4.000000 -0.065587 + H 0.000000 3.242800 0.520545 + H 0.000000 3.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -49,8 +55,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_wavelet_XZ - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gpw-4/H2O_wavelet_free.inp b/tests/QS/regtest-gpw-4/H2O_wavelet_free.inp index cbba1cd8a4..64fc15b4fd 100644 --- a/tests/QS/regtest-gpw-4/H2O_wavelet_free.inp +++ b/tests/QS/regtest-gpw-4/H2O_wavelet_free.inp @@ -1,18 +1,24 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_wavelet_free + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL - &POISSON - PERIODIC NONE - POISSON WAVELET - &WAVELET - SCF_TYPE 14 - &END WAVELET - &END POISSON &MGRID CUTOFF 100 &END MGRID + &POISSON + PERIODIC NONE + POISSON WAVELET + &WAVELET + SCF_TYPE 14 + &END WAVELET + &END POISSON &QS EPS_DEFAULT 1.0E-8 &END QS @@ -31,9 +37,9 @@ PERIODIC NONE &END CELL &COORD - O 3.000000 4.000000 2.934413 - H 3.000000 3.242800 3.520545 - H 3.000000 3.757136 3.520545 + O 3.000000 4.000000 2.934413 + H 3.000000 3.242800 3.520545 + H 3.000000 3.757136 3.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -45,8 +51,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_wavelet_free - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gpw-4/H2O_wavelet_free2.inp b/tests/QS/regtest-gpw-4/H2O_wavelet_free2.inp index 83aacdb385..9c6bfe119d 100644 --- a/tests/QS/regtest-gpw-4/H2O_wavelet_free2.inp +++ b/tests/QS/regtest-gpw-4/H2O_wavelet_free2.inp @@ -1,18 +1,24 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_wavelet_free2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL - &POISSON - PERIODIC NONE - POISSON WAVELET - &WAVELET - SCF_TYPE 14 - &END WAVELET - &END POISSON &MGRID CUTOFF 100 &END MGRID + &POISSON + PERIODIC NONE + POISSON WAVELET + &WAVELET + SCF_TYPE 14 + &END WAVELET + &END POISSON &QS EPS_DEFAULT 1.0E-8 &END QS @@ -31,9 +37,9 @@ PERIODIC NONE &END CELL &COORD - O 10.000000 4.000000 2.934413 - H 10.000000 3.242800 3.520545 - H 10.000000 3.757136 3.520545 + O 10.000000 4.000000 2.934413 + H 10.000000 3.242800 3.520545 + H 10.000000 3.757136 3.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -45,12 +51,7 @@ &END KIND &TOPOLOGY &CENTER_COORDINATES - &END - &END + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_wavelet_free2 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gpw-4/He3_multi_ddapc.inp b/tests/QS/regtest-gpw-4/He3_multi_ddapc.inp index 4e2381d51b..045ed4fe78 100644 --- a/tests/QS/regtest-gpw-4/He3_multi_ddapc.inp +++ b/tests/QS/regtest-gpw-4/He3_multi_ddapc.inp @@ -1,32 +1,56 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT He3_multi_ddapc + ! RUN_TYPE MD + RUN_TYPE ENERGY +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 5 + TEMPERATURE 300.0 + TIMESTEP 0.4 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL LSD + POTENTIAL_FILE_NAME POTENTIAL + &DENSITY_FITTING + &END DENSITY_FITTING &MGRID CUTOFF 80 &END MGRID + &PRINT + &E_DENSITY_CUBE + &END E_DENSITY_CUBE + &MULLIKEN + &END MULLIKEN + &END PRINT &QS EPS_DEFAULT 1.0E-12 &DDAPC_RESTRAINT - ATOMS 3 - TARGET -1.0 - STRENGTH 0.02 + ATOMS 3 FUNCTIONAL_FORM CONSTRAINT - &END - &DDAPC_RESTRAINT - ATOMS 2 - TARGET 0.0 - STRENGTH 6.0 - TYPE_OF_DENSITY FULL - &END - &DDAPC_RESTRAINT - ATOMS 1 + STRENGTH 0.02 TARGET -1.0 + &END DDAPC_RESTRAINT + &DDAPC_RESTRAINT + ATOMS 2 STRENGTH 6.0 + TARGET 0.0 + TYPE_OF_DENSITY FULL + &END DDAPC_RESTRAINT + &DDAPC_RESTRAINT + ATOMS 1 + STRENGTH 6.0 + TARGET -1.0 TYPE_OF_DENSITY SPIN - &END + &END DDAPC_RESTRAINT &END QS &SCF EPS_SCF 5.0E-7 @@ -34,37 +58,29 @@ MAX_SCF 7 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL ENERGY_GAP 0.01 - &END + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF - MAX_SCF 1 - EPS_SCF 3.0E-3 - OPTIMIZER BISECT - TYPE DDAPC_CONSTRAINT - &END + EPS_SCF 3.0E-3 + MAX_SCF 1 + OPTIMIZER BISECT + TYPE DDAPC_CONSTRAINT + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &DENSITY_FITTING - &END - &PRINT - &E_DENSITY_CUBE - &END - &MULLIKEN - &END - &END &END DFT &SUBSYS &CELL ABC 6.0 6.0 10.0 &END CELL &COORD - He 0.000000 0.0 0.0 - He 0.000000 0.0 3.0 - He 0.000000 0.0 6.0 + He 0.000000 0.0 0.0 + He 0.000000 0.0 3.0 + He 0.000000 0.0 6.0 &END COORD &KIND He BASIS_SET DZVP-GTH-PADE @@ -72,17 +88,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT He3_multi_ddapc -! RUN_TYPE MD - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 5 - TIMESTEP 0.4 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-gpw-4/N.inp b/tests/QS/regtest-gpw-4/N.inp index 578254784b..f48a7ae9ec 100644 --- a/tests/QS/regtest-gpw-4/N.inp +++ b/tests/QS/regtest-gpw-4/N.inp @@ -1,13 +1,38 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N + RUN_TYPE ENERGY +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 3 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - LSD BASIS_SET_FILE_NAME BASIS_MOLOPT + LSD POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 NGRIDS 5 &END MGRID + &PRINT + &MO + ADD_LAST NUMERIC + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 0 + &END EACH + &END MO + &END PRINT &QS EPS_DEFAULT 1.0E-12 EXTRAPOLATION PS @@ -21,36 +46,26 @@ MAX_SCF 3 SCF_GUESS ATOMIC &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.2 - &END + ALPHA 0.2 + METHOD DIRECT_P_MIXING + &END MIXING &SMEAR - ELECTRONIC_TEMPERATURE [au_temp] 0.010 - METHOD FERMI_DIRAC - FIXED_MAGNETIC_MOMENT 1. - &END + ELECTRONIC_TEMPERATURE [au_temp] 0.010 + FIXED_MAGNETIC_MOMENT 1. + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 0 - &END - ADD_LAST NUMERIC - EIGENVALUES - OCCUPATION_NUMBERS - &END - &END &END DFT &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - N 0.0 0.0 0.0 + N 0.0 0.0 0.0 &END COORD &KIND N BASIS_SET DZVP-MOLOPT-SR-GTH @@ -58,16 +73,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 3 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-gpw-4/ND3_meta_welltemp.inp b/tests/QS/regtest-gpw-4/ND3_meta_welltemp.inp index 6af7517b91..296f58bd29 100644 --- a/tests/QS/regtest-gpw-4/ND3_meta_welltemp.inp +++ b/tests/QS/regtest-gpw-4/ND3_meta_welltemp.inp @@ -1,38 +1,39 @@ &GLOBAL - PROJECT ND3_meta_welltemp PREFERRED_FFT_LIBRARY FFTW PRINT_LEVEL LOW + PROJECT ND3_meta_welltemp RUN_TYPE MD &END GLOBAL + &MOTION &FREE_ENERGY &METADYN - WELL_TEMPERED - DELTA_T 200 + DELTA_T 200 DO_HILLS NT_HILLS 2 + WELL_TEMPERED WW 0.0005 &METAVAR - SCALE 0.02 COLVAR 1 + SCALE 0.02 &END METAVAR &PRINT &COLVAR - FILENAME __STD_OUT__ - COMMON_ITERATION_LEVELS 3 - &END + COMMON_ITERATION_LEVELS 3 + FILENAME __STD_OUT__ + &END COLVAR &HILLS - FILENAME __STD_OUT__ - COMMON_ITERATION_LEVELS 3 - &END - &END + COMMON_ITERATION_LEVELS 3 + FILENAME __STD_OUT__ + &END HILLS + &END PRINT &END METADYN &END FREE_ENERGY &MD ENSEMBLE NVT STEPS 5 - TIMESTEP 0.5 TEMPERATURE 100.0 + TIMESTEP 0.5 &THERMOSTAT TYPE CSVR &CSVR @@ -41,13 +42,14 @@ &END THERMOSTAT &END MD &END MOTION + &FORCE_EVAL METHOD QUICKSTEP &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 80 + CUTOFF 80 &END MGRID &QS EPS_DEFAULT 1.0E-10 @@ -68,16 +70,22 @@ &CELL ABC 8.0 8.0 8.0 &END CELL + &COLVAR + &DISTANCE_POINT_PLANE + ATOMS_PLANE 2 3 4 + ATOM_POINT 1 + &END DISTANCE_POINT_PLANE + &END COLVAR &COORD -N 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 -H 8.4032225784457832E-01 -4.5950154622830883E-01 -4.5632591618228799E-01 -H -8.4032225822139406E-01 -4.5950154185821477E-01 -4.5632591850604003E-01 -H 6.1387629414834120E-08 9.6279739150716512E-01 -4.5305307341662493E-01 + N 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 + H 8.4032225784457832E-01 -4.5950154622830883E-01 -4.5632591618228799E-01 + H -8.4032225822139406E-01 -4.5950154185821477E-01 -4.5632591850604003E-01 + H 6.1387629414834120E-08 9.6279739150716512E-01 -4.5305307341662493E-01 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 MASS 2 + POTENTIAL GTH-PADE-q1 &END KIND &KIND N BASIS_SET DZVP-GTH-PADE @@ -89,11 +97,5 @@ H 6.1387629414834120E-08 9.6279739150716512E-01 -4.5305307341662493E-01 &KINDS &END KINDS &END PRINT - &COLVAR - &DISTANCE_POINT_PLANE - ATOMS_PLANE 2 3 4 - ATOM_POINT 1 - &END DISTANCE_POINT_PLANE - &END COLVAR &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-4/NO2-EFG-1.inp b/tests/QS/regtest-gpw-4/NO2-EFG-1.inp index 0b0da06579..9e8ca0c4cc 100644 --- a/tests/QS/regtest-gpw-4/NO2-EFG-1.inp +++ b/tests/QS/regtest-gpw-4/NO2-EFG-1.inp @@ -1,16 +1,23 @@ &GLOBAL - PROJECT NO2-EFG-1 PRINT_LEVEL LOW + PROJECT NO2-EFG-1 RUN_TYPE WFN_OPT &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 &END MGRID + &PRINT + &ELECTRIC_FIELD_GRADIENT + DEBUG + INTERPOLATION + &END ELECTRIC_FIELD_GRADIENT + &END PRINT &QS &END QS &SCF @@ -22,21 +29,15 @@ &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &PRINT - &ELECTRIC_FIELD_GRADIENT - INTERPOLATION - DEBUG - &END ELECTRIC_FIELD_GRADIENT - &END PRINT &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - N 3.000000 0.000000 0.000000 - O 3.000000 0.000000 1.207900 - O 3.872252 0.000000 -0.835583 + N 3.000000 0.000000 0.000000 + O 3.000000 0.000000 1.207900 + O 3.872252 0.000000 -0.835583 &END COORD &KIND N BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-gpw-4/N_notfixedMM.inp b/tests/QS/regtest-gpw-4/N_notfixedMM.inp index d66f2ec851..ce39e7df12 100644 --- a/tests/QS/regtest-gpw-4/N_notfixedMM.inp +++ b/tests/QS/regtest-gpw-4/N_notfixedMM.inp @@ -1,13 +1,38 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N + RUN_TYPE ENERGY +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 3 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - LSD BASIS_SET_FILE_NAME BASIS_MOLOPT + LSD POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 NGRIDS 5 &END MGRID + &PRINT + &MO + ADD_LAST NUMERIC + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 0 + &END EACH + &END MO + &END PRINT &QS EPS_DEFAULT 1.0E-12 EXTRAPOLATION PS @@ -21,35 +46,25 @@ MAX_SCF 3 SCF_GUESS ATOMIC &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.2 - &END + ALPHA 0.2 + METHOD DIRECT_P_MIXING + &END MIXING &SMEAR - ELECTRONIC_TEMPERATURE [au_temp] 0.010 - METHOD FERMI_DIRAC - &END + ELECTRONIC_TEMPERATURE [au_temp] 0.010 + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 0 - &END - ADD_LAST NUMERIC - EIGENVALUES - OCCUPATION_NUMBERS - &END - &END &END DFT &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - N 0.0 0.0 0.0 + N 0.0 0.0 0.0 &END COORD &KIND N BASIS_SET DZVP-MOLOPT-SR-GTH @@ -57,16 +72,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 3 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-gpw-4/basis_none_1.inp b/tests/QS/regtest-gpw-4/basis_none_1.inp index 67b155fbb3..f475b45239 100644 --- a/tests/QS/regtest-gpw-4/basis_none_1.inp +++ b/tests/QS/regtest-gpw-4/basis_none_1.inp @@ -1,3 +1,25 @@ +&GLOBAL + PRINT_LEVEL medium + PROJECT H2O-NONE + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 3 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &END MD + &PRINT + &RESTART + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -15,7 +37,7 @@ MAX_SCF 10 SCF_GUESS ATOMIC &OT - &END + &END OT &END SCF &XC &XC_FUNCTIONAL PADE @@ -27,14 +49,14 @@ ABC 8.0 8.0 8.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - Ne 2.0 2.0 2.0 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + Ne 2.0 2.0 2.0 &END COORD &KIND Ne - GHOST BASIS_SET NONE + GHOST &END KIND &KIND H BASIS_SET DZVP-GTH-BLYP @@ -46,23 +68,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-NONE - RUN_TYPE MD - PRINT_LEVEL medium -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 3 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &END MD - &PRINT - &RESTART - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/QS/regtest-gpw-4/basis_none_2.inp b/tests/QS/regtest-gpw-4/basis_none_2.inp index 298971f567..0e34af646e 100644 --- a/tests/QS/regtest-gpw-4/basis_none_2.inp +++ b/tests/QS/regtest-gpw-4/basis_none_2.inp @@ -1,5 +1,23 @@ -#CPQA DEPENDS basis_none_1.inp +&GLOBAL + PRINT_LEVEL medium + PROJECT H2O-NONE + RUN_TYPE MD +&END GLOBAL +&EXT_RESTART + RESTART_FILE_NAME H2O-NONE-1.restart +&END EXT_RESTART + +&MOTION + &MD + ENSEMBLE NVE + STEPS 3 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &END MD +&END MOTION + +#CPQA DEPENDS basis_none_1.inp &FORCE_EVAL METHOD Quickstep &DFT @@ -17,7 +35,7 @@ MAX_SCF 10 SCF_GUESS RESTART &OT - &END + &END OT &END SCF &XC &XC_FUNCTIONAL PADE @@ -29,14 +47,14 @@ ABC 8.0 8.0 8.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - Ne 2.0 2.0 2.0 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + Ne 2.0 2.0 2.0 &END COORD &KIND Ne - GHOST BASIS_SET NONE + GHOST &END KIND &KIND H BASIS_SET DZVP-GTH-BLYP @@ -48,19 +66,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-NONE - RUN_TYPE MD - PRINT_LEVEL medium -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 3 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &END MD -&END MOTION -&EXT_RESTART - RESTART_FILE_NAME H2O-NONE-1.restart -&END diff --git a/tests/QS/regtest-gpw-4/cell-1.inp b/tests/QS/regtest-gpw-4/cell-1.inp index 628b6ce9fa..a971cd61eb 100644 --- a/tests/QS/regtest-gpw-4/cell-1.inp +++ b/tests/QS/regtest-gpw-4/cell-1.inp @@ -1,6 +1,44 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CELL_DEBUG + RUN_TYPE CELL_OPT +&END GLOBAL + +&MOTION + &CELL_OPT + EXTERNAL_PRESSURE [bar] 1.0 + KEEP_ANGLES + MAX_DR 0.02 + MAX_FORCE 0.002 + MAX_ITER 2 + OPTIMIZER CG + RMS_DR 0.01 + RMS_FORCE 0.001 + TYPE GEO_OPT + &CG + &LINE_SEARCH + TYPE 2PNT + &2PNT + &END 2PNT + &END LINE_SEARCH + &END CG + &END CELL_OPT + &GEO_OPT + MAX_ITER 300 + MINIMIZER BFGS + &END GEO_OPT + &PRINT + &RESTART + &EACH + CELL_OPT 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION &FORCE_EVAL METHOD Quickstep + STRESS_TENSOR ANALYTICAL &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS @@ -24,49 +62,11 @@ &END CELL_REF &END CELL &COORD - Ar 0.000000 0.000000 0.000000 + Ar 0.000000 0.000000 0.000000 &END COORD &KIND Ar BASIS_SET SZV-GTH POTENTIAL GTH-PADE-q8 &END KIND &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PROJECT CELL_DEBUG - RUN_TYPE CELL_OPT - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &CELL_OPT - TYPE GEO_OPT - OPTIMIZER CG - MAX_ITER 2 - EXTERNAL_PRESSURE [bar] 1.0 - MAX_DR 0.02 - RMS_DR 0.01 - MAX_FORCE 0.002 - RMS_FORCE 0.001 - KEEP_ANGLES - &CG - &LINE_SEARCH - TYPE 2PNT - &2PNT - &END - &END - &END - &END - &GEO_OPT - MAX_ITER 300 - MINIMIZER BFGS - &END - &PRINT - &RESTART - &EACH - CELL_OPT 1 - &END - &END - &END -&END - diff --git a/tests/QS/regtest-gpw-4/cell-2.inp b/tests/QS/regtest-gpw-4/cell-2.inp index ac3e714e24..74e6d8bb04 100644 --- a/tests/QS/regtest-gpw-4/cell-2.inp +++ b/tests/QS/regtest-gpw-4/cell-2.inp @@ -1,7 +1,43 @@ -#CPQA DEPENDS cell-1.inp +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CELL_DEBUG + RUN_TYPE CELL_OPT +&END GLOBAL +&EXT_RESTART + RESTART_DEFAULT T + RESTART_FILE_NAME CELL_DEBUG-1.restart +&END EXT_RESTART + +&MOTION + &CELL_OPT + EXTERNAL_PRESSURE [bar] 1.0 + KEEP_ANGLES + MAX_DR 0.02 + MAX_FORCE 0.002 + MAX_ITER 4 + OPTIMIZER CG + RMS_DR 0.01 + RMS_FORCE 0.001 + TYPE GEO_OPT + &CG + &LINE_SEARCH + TYPE 2PNT + &2PNT + &END 2PNT + &END LINE_SEARCH + &END CG + &END CELL_OPT + &GEO_OPT + MAX_ITER 300 + MINIMIZER BFGS + &END GEO_OPT +&END MOTION + +#CPQA DEPENDS cell-1.inp &FORCE_EVAL METHOD Quickstep + STRESS_TENSOR ANALYTICAL &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS @@ -11,7 +47,7 @@ &QS &END QS &SCF - SCF_GUESS RESTART + SCF_GUESS RESTART &END SCF &XC &XC_FUNCTIONAL Pade @@ -26,46 +62,11 @@ &END CELL_REF &END CELL &COORD - Ar 0.000000 0.000000 0.000000 + Ar 0.000000 0.000000 0.000000 &END COORD &KIND Ar BASIS_SET SZV-GTH POTENTIAL GTH-PADE-q8 &END KIND &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PROJECT CELL_DEBUG - RUN_TYPE CELL_OPT - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &CELL_OPT - TYPE GEO_OPT - OPTIMIZER CG - MAX_ITER 4 - EXTERNAL_PRESSURE [bar] 1.0 - MAX_DR 0.02 - RMS_DR 0.01 - MAX_FORCE 0.002 - RMS_FORCE 0.001 - KEEP_ANGLES - &CG - &LINE_SEARCH - TYPE 2PNT - &2PNT - &END - &END - &END - &END - &GEO_OPT - MAX_ITER 300 - MINIMIZER BFGS - &END -&END -&EXT_RESTART - RESTART_FILE_NAME CELL_DEBUG-1.restart - RESTART_DEFAULT T -&END EXT_RESTART - diff --git a/tests/QS/regtest-gpw-4/h2o-diag-sub.inp b/tests/QS/regtest-gpw-4/h2o-diag-sub.inp index dc2e5c6518..8acad9f722 100644 --- a/tests/QS/regtest-gpw-4/h2o-diag-sub.inp +++ b/tests/QS/regtest-gpw-4/h2o-diag-sub.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o-diag + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -15,9 +21,9 @@ MAX_SCF 5 SCF_GUESS RANDOM &DIAGONALIZATION - ALGORITHM STANDARD - &DIAG_SUB_SCF .TRUE. - &END DIAG_SUB_SCF + ALGORITHM STANDARD + &DIAG_SUB_SCF .TRUE. + &END DIAG_SUB_SCF &END DIAGONALIZATION &END SCF &XC @@ -30,9 +36,9 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-BLYP @@ -44,8 +50,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o-diag - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gpw-4/h2o-diag.inp b/tests/QS/regtest-gpw-4/h2o-diag.inp index 8022f024d4..17ed0db84d 100644 --- a/tests/QS/regtest-gpw-4/h2o-diag.inp +++ b/tests/QS/regtest-gpw-4/h2o-diag.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o-diag + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -15,7 +21,7 @@ MAX_SCF 5 SCF_GUESS RANDOM &DIAGONALIZATION - ALGORITHM STANDARD + ALGORITHM STANDARD &END DIAGONALIZATION &END SCF &XC @@ -28,9 +34,9 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-BLYP @@ -42,8 +48,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o-diag - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gpw-4/h2o-otdiag-lsd.inp b/tests/QS/regtest-gpw-4/h2o-otdiag-lsd.inp index e574f27d61..fd36bf3086 100644 --- a/tests/QS/regtest-gpw-4/h2o-otdiag-lsd.inp +++ b/tests/QS/regtest-gpw-4/h2o-otdiag-lsd.inp @@ -1,9 +1,15 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o-otdiag-lsd + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID @@ -16,8 +22,8 @@ MAX_SCF 2 SCF_GUESS RANDOM &DIAGONALIZATION - ALGORITHM OT - MAX_ITER 50 + ALGORITHM OT + MAX_ITER 50 &END DIAGONALIZATION &END SCF &XC @@ -30,9 +36,9 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-BLYP @@ -44,8 +50,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o-otdiag-lsd - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gpw-4/h2o-otdiag.inp b/tests/QS/regtest-gpw-4/h2o-otdiag.inp index 8084c7b3fc..c4d288558a 100644 --- a/tests/QS/regtest-gpw-4/h2o-otdiag.inp +++ b/tests/QS/regtest-gpw-4/h2o-otdiag.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o-otdiag + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -11,24 +17,24 @@ &END QS &SCF ADDED_MOS 2 - EPS_SCF 1.0E-6 EPS_DIIS 1.0 + EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 5 SCF_GUESS RANDOM - &SMEAR ON - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE [K] 300 - &END SMEAR &DIAGONALIZATION - ALGORITHM OT - EPS_ADAPT 0.01 - MAX_ITER 50 - &OT - MINIMIZER DIIS - PRECONDITIONER FULL_KINETIC - &END OT + ALGORITHM OT + EPS_ADAPT 0.01 + MAX_ITER 50 + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_KINETIC + &END OT &END DIAGONALIZATION + &SMEAR ON + ELECTRONIC_TEMPERATURE [K] 300 + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PADE @@ -40,9 +46,9 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-BLYP @@ -54,8 +60,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o-otdiag - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gpw-4/spin_restraint.inp b/tests/QS/regtest-gpw-4/spin_restraint.inp index f6983998ed..cc29a2ed1f 100644 --- a/tests/QS/regtest-gpw-4/spin_restraint.inp +++ b/tests/QS/regtest-gpw-4/spin_restraint.inp @@ -1,21 +1,43 @@ +&GLOBAL + ! RUN_TYPE ENERGY + PRINT_LEVEL MEDIUM + PROJECT spin_restraint + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 3 + TEMPERATURE 300.0 + TIMESTEP 0.4 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL CHARGE +1 LSD + POTENTIAL_FILE_NAME POTENTIAL + &DENSITY_FITTING + &END DENSITY_FITTING &MGRID CUTOFF 80 &END MGRID + &PRINT + &MULLIKEN + &END MULLIKEN + &END PRINT &QS EPS_DEFAULT 1.0E-12 &DDAPC_RESTRAINT - ATOMS 1 - TARGET -1.0 + ATOMS 1 STRENGTH 5.0 + TARGET -1.0 TYPE_OF_DENSITY SPIN - &END + &END DDAPC_RESTRAINT &END QS &SCF EPS_SCF 1.0E-7 @@ -23,48 +45,28 @@ MAX_SCF 7 SCF_GUESS ATOMIC &OT - &END + &END OT &END SCF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &DENSITY_FITTING - &END - &PRINT - &MULLIKEN - &END - &END &END DFT + &PROPERTIES + &FIT_CHARGE + &END FIT_CHARGE + &END PROPERTIES &SUBSYS &CELL ABC 6.0 6.0 10.0 &END CELL &COORD - He 0.000000 0.0 0.0 - He 0.000000 0.0 3.0 + He 0.000000 0.0 0.0 + He 0.000000 0.0 3.0 &END COORD &KIND He BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q2 &END KIND &END SUBSYS - &PROPERTIES - &FIT_CHARGE - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT spin_restraint - RUN_TYPE MD - ! RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 3 - TIMESTEP 0.4 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-gpw-4/test-pdb.inp b/tests/QS/regtest-gpw-4/test-pdb.inp index 411c5587f8..575195067f 100644 --- a/tests/QS/regtest-gpw-4/test-pdb.inp +++ b/tests/QS/regtest-gpw-4/test-pdb.inp @@ -1,17 +1,46 @@ &GLOBAL - PROJECT test-pdb - PROGRAM_NAME CP2K PRINT_LEVEL LOW + PROGRAM_NAME CP2K + PROJECT test-pdb RUN_TYPE MD &END GLOBAL + +&MOTION + &MD + ENSEMBLE NVT + STEPS 2 + TEMPERATURE 298.15 + TIMESTEP 0.25 + &THERMOSTAT + &NOSE + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART + &EACH + MD 10 + &END EACH + &END RESTART + &TRAJECTORY + FORMAT DCD + &EACH + MD -1 + &END EACH + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL ! QM subsystem reference run METHOD QS &DFT - POTENTIAL_FILE_NAME POTENTIAL BASIS_SET_FILE_NAME GTH_BASIS_SETS CHARGE 0 MULTIPLICITY 1 + POTENTIAL_FILE_NAME POTENTIAL ! Just to check that in case of failure ATOMIC is the preferred choice.. RESTART_FILE_NAME NULL_RESTART &MGRID @@ -30,9 +59,9 @@ &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &XC_GRID - XC_SMOOTH_RHO NN50 XC_DERIV SPLINE2 - &END + XC_SMOOTH_RHO NN50 + &END XC_GRID &END XC &END DFT &SUBSYS @@ -40,10 +69,6 @@ ABC 10.0 12.0 12.0 PERIODIC NONE &END CELL - &TOPOLOGY - COORD_FILE_NAME qm-subsys.pdb - COORDINATE PDB - &END TOPOLOGY &KIND H BASIS_SET SZV-GTH POTENTIAL GTH-PBE-q1 @@ -60,32 +85,9 @@ BASIS_SET SZV-GTH POTENTIAL GTH-PBE-q6 &END KIND + &TOPOLOGY + COORDINATE PDB + COORD_FILE_NAME qm-subsys.pdb + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 2 - TIMESTEP 0.25 - TEMPERATURE 298.15 - &THERMOSTAT - &NOSE - &END - &END - &END MD - &PRINT - &RESTART - &EACH - MD 10 - &END - &END RESTART - &TRAJECTORY - &EACH - MD -1 - &END - FORMAT DCD - &END TRAJECTORY - &VELOCITIES OFF - &END VELOCITIES - &END PRINT -&END MOTION diff --git a/tests/QS/regtest-gpw-5/H2O-meta-mindisp.inp b/tests/QS/regtest-gpw-5/H2O-meta-mindisp.inp index 64fcdc474c..ad61ed0424 100644 --- a/tests/QS/regtest-gpw-5/H2O-meta-mindisp.inp +++ b/tests/QS/regtest-gpw-5/H2O-meta-mindisp.inp @@ -1,3 +1,47 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-meta-mindisp + RUN_TYPE MD +&END GLOBAL + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS T + LAGRANGE T + MIN_DISP 0.01 + NT_HILLS 5 + WW 1.0e-3 + &METAVAR + COLVAR 1 + LAMBDA 0.1 + MASS 10.0 + SCALE 0.02 + &END METAVAR + &METAVAR + COLVAR 2 + LAMBDA 0.1 + MASS 10.0 + SCALE 0.02 + &END METAVAR + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVT + STEPS 20 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON 100.0 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -9,8 +53,8 @@ &QS &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 0.001 + SCF_GUESS ATOMIC &END SCF &XC &XC_FUNCTIONAL Pade @@ -21,10 +65,24 @@ &CELL ABC 5.0 5.0 5.0 &END CELL + &COLVAR + &COORDINATION + ATOMS_FROM 1 + ATOMS_TO 2 3 + R_0 2.3 + &END COORDINATION + &END COLVAR + &COLVAR + &COORDINATION + ATOMS_FROM 2 + ATOMS_TO 3 + R_0 2.3 + &END COORDINATION + &END COLVAR &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -34,61 +92,5 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND - &COLVAR - &COORDINATION - ATOMS_FROM 1 - ATOMS_TO 2 3 - R_0 2.3 - &END COORDINATION - &END COLVAR - &COLVAR - &COORDINATION - ATOMS_FROM 2 - ATOMS_TO 3 - R_0 2.3 - &END COORDINATION - &END COLVAR &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-meta-mindisp - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 20 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 100.0 - MTS 2 - &END NOSE - &END - &END MD - &FREE_ENERGY - &METADYN - DO_HILLS T - LAGRANGE T - MIN_DISP 0.01 - NT_HILLS 5 - WW 1.0e-3 - &METAVAR - LAMBDA 0.1 - MASS 10.0 - SCALE 0.02 - COLVAR 1 - &END METAVAR - &METAVAR - LAMBDA 0.1 - MASS 10.0 - SCALE 0.02 - COLVAR 2 - &END METAVAR - &END METADYN - &END -&END MOTION diff --git a/tests/QS/regtest-gpw-5/si7c_broy_gapw.inp b/tests/QS/regtest-gpw-5/si7c_broy_gapw.inp index 6700361f0b..d0b08c6cba 100644 --- a/tests/QS/regtest-gpw-5/si7c_broy_gapw.inp +++ b/tests/QS/regtest-gpw-5/si7c_broy_gapw.inp @@ -1,96 +1,91 @@ &GLOBAL - PROJECT si7c_broy_gapw - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si7c_broy_gapw + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - NGRIDS 4 CUTOFF 100 + NGRIDS 4 &END MGRID + &PRINT + &MO + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 100 + &END EACH + &END MO + ## &MO_CUBES + ## NHOMO 64 + ## NLUMO 20 + ## WRITE_CUBE F + ## &END + &END PRINT &QS - METHOD GAPW + EPS_FIT 1.0E-4 EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 - EPS_FIT 1.0E-4 + METHOD GAPW &END QS &SCF + ADDED_MOS 20 20 EPS_DIIS 1.0e-7 EPS_SCF 1.0e-5 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 8 + MAX_SCF 8 SCF_GUESS MOPAC + &MIXING + ALPHA 0.1 + BETA 1.5 + GMIX_P + METHOD BROYDEN_MIXING + NBUFFER 5 + &END MIXING + &OT OFF + ENERGY_GAP 0.001 + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF OFF EPS_SCF 1.0E-6 MAX_SCF 1 - &END - &OT OFF - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END OT + &END OUTER_SCF &SMEAR + ELECTRONIC_TEMPERATURE 5000. METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 5000. - &END - &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.1 - BETA 1.5 - NBUFFER 5 - GMIX_P - &END - ADDED_MOS 20 20 + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 100 - &END - EIGENVALUES - OCCUPATION_NUMBERS - &END -## &MO_CUBES -## NHOMO 64 -## NLUMO 20 -## WRITE_CUBE F -## &END - &END &END DFT - + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END - - &KIND C - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END - + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND + &KIND C + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/si7c.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/si7c.xyz &END TOPOLOGY - &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-5/si7c_broy_gapw_a04_atomic.inp b/tests/QS/regtest-gpw-5/si7c_broy_gapw_a04_atomic.inp index 97176d8ceb..4c38772a06 100644 --- a/tests/QS/regtest-gpw-5/si7c_broy_gapw_a04_atomic.inp +++ b/tests/QS/regtest-gpw-5/si7c_broy_gapw_a04_atomic.inp @@ -1,96 +1,91 @@ &GLOBAL - PROJECT si7c_broy_gapw - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si7c_broy_gapw + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - NGRIDS 4 CUTOFF 100 + NGRIDS 4 &END MGRID + &PRINT + &MO + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 100 + &END EACH + &END MO + ## &MO_CUBES + ## NHOMO 64 + ## NLUMO 20 + ## WRITE_CUBE F + ## &END + &END PRINT &QS - METHOD GAPW + EPS_FIT 1.0E-4 EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 - EPS_FIT 1.0E-4 + METHOD GAPW &END QS &SCF + ADDED_MOS 20 20 EPS_DIIS 1.0e-7 EPS_SCF 1.0e-5 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 10 + MAX_SCF 10 SCF_GUESS ATOMIC + &MIXING + ALPHA 0.4 + BETA 1.5 + GMIX_P + METHOD BROYDEN_MIXING + NBUFFER 8 + &END MIXING + &OT OFF + ENERGY_GAP 0.001 + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF OFF EPS_SCF 1.0E-6 MAX_SCF 1 - &END - &OT OFF - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END OT + &END OUTER_SCF &SMEAR + ELECTRONIC_TEMPERATURE 5000. METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 5000. - &END - &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.4 - BETA 1.5 - NBUFFER 8 - GMIX_P - &END - ADDED_MOS 20 20 + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 100 - &END - EIGENVALUES - OCCUPATION_NUMBERS - &END -## &MO_CUBES -## NHOMO 64 -## NLUMO 20 -## WRITE_CUBE F -## &END - &END &END DFT - + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END - - &KIND C - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END - + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND + &KIND C + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/si7c.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/si7c.xyz &END TOPOLOGY - &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-5/si7c_broy_gapw_a04_nopmix.inp b/tests/QS/regtest-gpw-5/si7c_broy_gapw_a04_nopmix.inp index 7fce61dd47..fec48858db 100644 --- a/tests/QS/regtest-gpw-5/si7c_broy_gapw_a04_nopmix.inp +++ b/tests/QS/regtest-gpw-5/si7c_broy_gapw_a04_nopmix.inp @@ -1,96 +1,91 @@ &GLOBAL - PROJECT si7c_broy_gapw_nopmix - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si7c_broy_gapw_nopmix + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - NGRIDS 4 CUTOFF 100 + NGRIDS 4 &END MGRID + &PRINT + &MO + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 100 + &END EACH + &END MO + ## &MO_CUBES + ## NHOMO 64 + ## NLUMO 20 + ## WRITE_CUBE F + ## &END + &END PRINT &QS - METHOD GAPW + EPS_FIT 1.0E-4 EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 - EPS_FIT 1.0E-4 + METHOD GAPW &END QS &SCF + ADDED_MOS 20 20 EPS_DIIS 1.0e-7 EPS_SCF 1.0e-5 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 10 + MAX_SCF 10 SCF_GUESS MOPAC + &MIXING + ALPHA 0.4 + BETA 1.5 + METHOD BROYDEN_MIXING + NBUFFER 8 + ## GMIX_P + &END MIXING + &OT OFF + ENERGY_GAP 0.001 + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF OFF EPS_SCF 1.0E-6 MAX_SCF 1 - &END - &OT OFF - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END OT + &END OUTER_SCF &SMEAR + ELECTRONIC_TEMPERATURE 5000. METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 5000. - &END - &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.4 - BETA 1.5 - NBUFFER 8 -## GMIX_P - &END - ADDED_MOS 20 20 + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 100 - &END - EIGENVALUES - OCCUPATION_NUMBERS - &END -## &MO_CUBES -## NHOMO 64 -## NLUMO 20 -## WRITE_CUBE F -## &END - &END &END DFT - + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END - - &KIND C - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END - + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND + &KIND C + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/si7c.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/si7c.xyz &END TOPOLOGY - &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-5/si7c_broy_gapw_a04_restart.inp b/tests/QS/regtest-gpw-5/si7c_broy_gapw_a04_restart.inp index a7c3202763..66b4f115cb 100644 --- a/tests/QS/regtest-gpw-5/si7c_broy_gapw_a04_restart.inp +++ b/tests/QS/regtest-gpw-5/si7c_broy_gapw_a04_restart.inp @@ -1,97 +1,92 @@ &GLOBAL - PROJECT si7c_broy_gapw_restart - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si7c_broy_gapw_restart + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS WFN_RESTART_FILE_NAME si7c_broy_gapw-RESTART.wfn &MGRID - NGRIDS 4 CUTOFF 100 + NGRIDS 4 &END MGRID + &PRINT + &MO + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 100 + &END EACH + &END MO + ## &MO_CUBES + ## NHOMO 64 + ## NLUMO 20 + ## WRITE_CUBE F + ## &END + &END PRINT &QS - METHOD GAPW + EPS_FIT 1.0E-4 EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 - EPS_FIT 1.0E-4 + METHOD GAPW &END QS &SCF + ADDED_MOS 20 20 EPS_DIIS 1.0e-7 EPS_SCF 1.0e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 1 + MAX_SCF 1 SCF_GUESS RESTART + &MIXING + ALPHA 0.4 + BETA 1.5 + GMIX_P + METHOD BROYDEN_MIXING + NBUFFER 8 + &END MIXING + &OT OFF + ENERGY_GAP 0.001 + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF OFF EPS_SCF 1.0E-6 MAX_SCF 1 - &END - &OT OFF - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END OT + &END OUTER_SCF &SMEAR + ELECTRONIC_TEMPERATURE 5000. METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 5000. - &END - &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.4 - BETA 1.5 - NBUFFER 8 - GMIX_P - &END - ADDED_MOS 20 20 + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 100 - &END - EIGENVALUES - OCCUPATION_NUMBERS - &END -## &MO_CUBES -## NHOMO 64 -## NLUMO 20 -## WRITE_CUBE F -## &END - &END &END DFT - + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END - - &KIND C - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END - + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND + &KIND C + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/si7c.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/si7c.xyz &END TOPOLOGY - &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-5/si7c_kerker_test4.inp b/tests/QS/regtest-gpw-5/si7c_kerker_test4.inp index f6ce685955..ce21dac5fe 100644 --- a/tests/QS/regtest-gpw-5/si7c_kerker_test4.inp +++ b/tests/QS/regtest-gpw-5/si7c_kerker_test4.inp @@ -1,97 +1,92 @@ &GLOBAL - PROJECT si7c_kerker_test4 - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si7c_kerker_test4 + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - NGRIDS 4 CUTOFF 100 + NGRIDS 4 &END MGRID + &PRINT + &MO + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 100 + &END EACH + &END MO + ## &MO_CUBES + ## NHOMO 64 + ## NLUMO 20 + ## WRITE_CUBE F + ## &END + &END PRINT &QS - METHOD GAPW + EPS_FIT 1.0E-4 EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 - EPS_FIT 1.0E-4 + METHOD GAPW &END QS &SCF + ADDED_MOS 20 20 EPS_DIIS 1.0e-7 EPS_SCF 1.0e-5 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS MOPAC + &MIXING + ALPHA 0.4 + BETA 1.0 + GMIX_P + METHOD KERKER_MIXING + NPULAY 5 + PULAY_ALPHA 0.4 + &END MIXING + &OT OFF + ENERGY_GAP 0.001 + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF OFF EPS_SCF 1.0E-6 MAX_SCF 1 - &END - &OT OFF - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END OT + &END OUTER_SCF &SMEAR + ELECTRONIC_TEMPERATURE 5000. METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 5000. - &END - &MIXING - METHOD KERKER_MIXING - ALPHA 0.4 - BETA 1.0 - NPULAY 5 - PULAY_ALPHA 0.4 - GMIX_P - &END - ADDED_MOS 20 20 + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 100 - &END - EIGENVALUES - OCCUPATION_NUMBERS - &END -## &MO_CUBES -## NHOMO 64 -## NLUMO 20 -## WRITE_CUBE F -## &END - &END &END DFT - + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END - - &KIND C - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END - + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND + &KIND C + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/si7c.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/si7c.xyz &END TOPOLOGY - &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-5/si7c_kerker_test4_nopmix.inp b/tests/QS/regtest-gpw-5/si7c_kerker_test4_nopmix.inp index 95ba4d2c3d..90453b3ad3 100644 --- a/tests/QS/regtest-gpw-5/si7c_kerker_test4_nopmix.inp +++ b/tests/QS/regtest-gpw-5/si7c_kerker_test4_nopmix.inp @@ -1,96 +1,91 @@ &GLOBAL - PROJECT si7c_kerker_test4 - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si7c_kerker_test4 + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - NGRIDS 4 CUTOFF 100 + NGRIDS 4 &END MGRID + &PRINT + &MO + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 100 + &END EACH + &END MO + ## &MO_CUBES + ## NHOMO 64 + ## NLUMO 20 + ## WRITE_CUBE F + ## &END + &END PRINT &QS - METHOD GAPW + EPS_FIT 1.0E-4 EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 - EPS_FIT 1.0E-4 + METHOD GAPW &END QS &SCF + ADDED_MOS 20 20 EPS_DIIS 1.0e-7 EPS_SCF 1.0e-5 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS MOPAC + &MIXING + ALPHA 0.4 + BETA 1.0 + METHOD KERKER_MIXING + NPULAY 5 + PULAY_ALPHA 0.4 + &END MIXING + &OT OFF + ENERGY_GAP 0.001 + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF OFF EPS_SCF 1.0E-6 MAX_SCF 1 - &END - &OT OFF - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END OT + &END OUTER_SCF &SMEAR + ELECTRONIC_TEMPERATURE 5000. METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 5000. - &END - &MIXING - METHOD KERKER_MIXING - ALPHA 0.4 - BETA 1.0 - NPULAY 5 - PULAY_ALPHA 0.4 - &END - ADDED_MOS 20 20 + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 100 - &END - EIGENVALUES - OCCUPATION_NUMBERS - &END -## &MO_CUBES -## NHOMO 64 -## NLUMO 20 -## WRITE_CUBE F -## &END - &END &END DFT - + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END - - &KIND C - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END - + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND + &KIND C + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/si7c.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/si7c.xyz &END TOPOLOGY - &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-5/si7c_pulay_gapw.inp b/tests/QS/regtest-gpw-5/si7c_pulay_gapw.inp index 223f23863e..ab6df8b4c0 100644 --- a/tests/QS/regtest-gpw-5/si7c_pulay_gapw.inp +++ b/tests/QS/regtest-gpw-5/si7c_pulay_gapw.inp @@ -1,98 +1,93 @@ &GLOBAL - PROJECT si7c_pulay_gapw - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si7c_pulay_gapw + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - NGRIDS 4 CUTOFF 100 + NGRIDS 4 &END MGRID + &PRINT + &MO + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 100 + &END EACH + &END MO + ## &MO_CUBES + ## NHOMO 64 + ## NLUMO 20 + ## WRITE_CUBE F + ## &END + &END PRINT &QS - METHOD GAPW + EPS_FIT 1.0E-4 EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 - EPS_FIT 1.0E-4 + METHOD GAPW &END QS &SCF + ADDED_MOS 20 20 EPS_DIIS 1.0e-7 EPS_SCF 1.0e-5 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 7 + MAX_SCF 7 SCF_GUESS MOPAC + &MIXING + ALPHA 0.4 + BETA 1.0 + GMIX_P + METHOD PULAY_MIXING + NPULAY 5 + PULAY_ALPHA 0.1 + PULAY_BETA 0.5 + &END MIXING + &OT OFF + ENERGY_GAP 0.001 + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF OFF EPS_SCF 1.0E-6 MAX_SCF 1 - &END - &OT OFF - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END OT + &END OUTER_SCF &SMEAR + ELECTRONIC_TEMPERATURE 5000. METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 5000. - &END - &MIXING - METHOD PULAY_MIXING - ALPHA 0.4 - BETA 1.0 - NPULAY 5 - PULAY_ALPHA 0.1 - PULAY_BETA 0.5 - GMIX_P - &END - ADDED_MOS 20 20 + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 100 - &END - EIGENVALUES - OCCUPATION_NUMBERS - &END -## &MO_CUBES -## NHOMO 64 -## NLUMO 20 -## WRITE_CUBE F -## &END - &END &END DFT - + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END - - &KIND C - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END - + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND + &KIND C + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/si7c.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/si7c.xyz &END TOPOLOGY - &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-5/si8_broy.inp b/tests/QS/regtest-gpw-5/si8_broy.inp index 5feb699d72..be32764b61 100644 --- a/tests/QS/regtest-gpw-5/si8_broy.inp +++ b/tests/QS/regtest-gpw-5/si8_broy.inp @@ -1,84 +1,85 @@ &GLOBAL - PROJECT si8_broy - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si8_broy + RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - NGRIDS 4 CUTOFF 40 + NGRIDS 4 &END MGRID + &PRINT + &MO + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 100 + &END EACH + &END MO + ## &MO_CUBES + ## NHOMO 64 + ## NLUMO 20 + ## WRITE_CUBE F + ## &END + &END PRINT &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF + ADDED_MOS 20 20 EPS_DIIS 1.0e-7 EPS_SCF 1.0e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS MOPAC + &MIXING + ALPHA 0.6 + BETA 1.0 + METHOD BROYDEN_MIXING + NBROYDEN 15 + &END MIXING + &OT OFF + ENERGY_GAP 0.001 + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF OFF EPS_SCF 1.0E-6 MAX_SCF 1 - &END - &OT OFF - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END OT + &END OUTER_SCF &SMEAR + ELECTRONIC_TEMPERATURE 5000. METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 5000. - &END - &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.6 - BETA 1.0 - NBROYDEN 15 - &END - ADDED_MOS 20 20 + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 100 - &END - EIGENVALUES - OCCUPATION_NUMBERS - &END -## &MO_CUBES -## NHOMO 64 -## NLUMO 20 -## WRITE_CUBE F -## &END - &END &END DFT + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/SI_8.xyz &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-5/si8_kerker.inp b/tests/QS/regtest-gpw-5/si8_kerker.inp index 95f5162709..b3dfb95525 100644 --- a/tests/QS/regtest-gpw-5/si8_kerker.inp +++ b/tests/QS/regtest-gpw-5/si8_kerker.inp @@ -1,83 +1,84 @@ &GLOBAL - PROJECT si8_kerker - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si8_kerker + RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - NGRIDS 4 CUTOFF 40 + NGRIDS 4 &END MGRID + &PRINT + &MO + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 100 + &END EACH + &END MO + ## &MO_CUBES + ## NHOMO 64 + ## NLUMO 20 + ## WRITE_CUBE F + ## &END + &END PRINT &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF + ADDED_MOS 20 20 EPS_DIIS 1.0e-7 EPS_SCF 1.0e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS MOPAC + &MIXING + ALPHA 0.6 + BETA 1.0 + METHOD KERKER_MIXING + &END MIXING + &OT OFF + ENERGY_GAP 0.001 + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF OFF EPS_SCF 1.0E-6 MAX_SCF 1 - &END - &OT OFF - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END OT + &END OUTER_SCF &SMEAR + ELECTRONIC_TEMPERATURE 5000. METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 5000. - &END - &MIXING - METHOD KERKER_MIXING - ALPHA 0.6 - BETA 1.0 - &END - ADDED_MOS 20 20 + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 100 - &END - EIGENVALUES - OCCUPATION_NUMBERS - &END -## &MO_CUBES -## NHOMO 64 -## NLUMO 20 -## WRITE_CUBE F -## &END - &END &END DFT + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/SI_8.xyz &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-5/si8_pmix.inp b/tests/QS/regtest-gpw-5/si8_pmix.inp index deb56984b7..0dc41027cd 100644 --- a/tests/QS/regtest-gpw-5/si8_pmix.inp +++ b/tests/QS/regtest-gpw-5/si8_pmix.inp @@ -1,82 +1,83 @@ &GLOBAL - PROJECT si8_pmix - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si8_pmix + RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - NGRIDS 4 CUTOFF 40 + NGRIDS 4 &END MGRID + &PRINT + &MO + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 100 + &END EACH + &END MO + ## &MO_CUBES + ## NHOMO 64 + ## NLUMO 20 + ## WRITE_CUBE F + ## &END + &END PRINT &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF + ADDED_MOS 20 20 EPS_DIIS 1.0e-7 EPS_SCF 1.0e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS MOPAC + &MIXING + ALPHA 0.4 + METHOD DIRECT_P_MIXING + &END MIXING + &OT OFF + ENERGY_GAP 0.001 + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF OFF EPS_SCF 1.0E-6 MAX_SCF 1 - &END - &OT OFF - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END OT + &END OUTER_SCF &SMEAR + ELECTRONIC_TEMPERATURE 5000. METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 5000. - &END - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.4 - &END - ADDED_MOS 20 20 + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 100 - &END - EIGENVALUES - OCCUPATION_NUMBERS - &END -## &MO_CUBES -## NHOMO 64 -## NLUMO 20 -## WRITE_CUBE F -## &END - &END &END DFT + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/SI_8.xyz &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-5/si8_pmix_nosmear_mocubes.inp b/tests/QS/regtest-gpw-5/si8_pmix_nosmear_mocubes.inp index 9ef1965781..0e1b2dc269 100644 --- a/tests/QS/regtest-gpw-5/si8_pmix_nosmear_mocubes.inp +++ b/tests/QS/regtest-gpw-5/si8_pmix_nosmear_mocubes.inp @@ -1,82 +1,83 @@ &GLOBAL - PROJECT si8_pmix - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si8_pmix + RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - NGRIDS 4 CUTOFF 40 + NGRIDS 4 &END MGRID + &PRINT + &MO + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 100 + &END EACH + &END MO + &MO_CUBES + NHOMO 2 + NLUMO 2 + WRITE_CUBE T + &END MO_CUBES + &END PRINT &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF + ADDED_MOS 20 20 EPS_DIIS 1.0e-7 EPS_SCF 1.0e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS MOPAC + # &SMEAR + # METHOD FERMI_DIRAC + # ELECTRONIC_TEMPERATURE 5000. + # &END + &MIXING + ALPHA 0.4 + METHOD DIRECT_P_MIXING + &END MIXING + &OT OFF + ENERGY_GAP 0.001 + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF OFF EPS_SCF 1.0E-6 MAX_SCF 1 - &END - &OT OFF - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END OT -# &SMEAR -# METHOD FERMI_DIRAC -# ELECTRONIC_TEMPERATURE 5000. -# &END - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.4 - &END - ADDED_MOS 20 20 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 100 - &END - EIGENVALUES - OCCUPATION_NUMBERS - &END - &MO_CUBES - NHOMO 2 - NLUMO 2 - WRITE_CUBE T - &END - &END &END DFT + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/SI_8.xyz &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-5/si8_pulay.inp b/tests/QS/regtest-gpw-5/si8_pulay.inp index 4dec3405a1..3c8ae05d93 100644 --- a/tests/QS/regtest-gpw-5/si8_pulay.inp +++ b/tests/QS/regtest-gpw-5/si8_pulay.inp @@ -1,90 +1,86 @@ &GLOBAL - PROJECT si8_pulay - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si8_pulay + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - NGRIDS 4 CUTOFF 40 + NGRIDS 4 &END MGRID + &PRINT + &MO + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 100 + &END EACH + &END MO + ## &MO_CUBES + ## NHOMO 64 + ## NLUMO 20 + ## WRITE_CUBE F + ## &END + &END PRINT &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF + ADDED_MOS 20 20 EPS_DIIS 1.0e-7 EPS_SCF 1.0e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS MOPAC + &MIXING + ALPHA 0.4 + BETA 1.0 + METHOD PULAY_MIXING + NPULAY 5 + PULAY_ALPHA 0.0 + &END MIXING + &OT OFF + ENERGY_GAP 0.001 + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF OFF EPS_SCF 1.0E-6 MAX_SCF 1 - &END - &OT OFF - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END OT + &END OUTER_SCF &SMEAR + ELECTRONIC_TEMPERATURE 5000. METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 5000. - &END - &MIXING - METHOD PULAY_MIXING - ALPHA 0.4 - BETA 1.0 - NPULAY 5 - PULAY_ALPHA 0.0 - &END - ADDED_MOS 20 20 + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 100 - &END - EIGENVALUES - OCCUPATION_NUMBERS - &END -## &MO_CUBES -## NHOMO 64 -## NLUMO 20 -## WRITE_CUBE F -## &END - &END &END DFT - + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END - + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/SI_8.xyz &END TOPOLOGY - &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-5/si8_pulay_inv_dbcsr.inp b/tests/QS/regtest-gpw-5/si8_pulay_inv_dbcsr.inp index 8c3f3b445c..31267b00af 100644 --- a/tests/QS/regtest-gpw-5/si8_pulay_inv_dbcsr.inp +++ b/tests/QS/regtest-gpw-5/si8_pulay_inv_dbcsr.inp @@ -1,94 +1,89 @@ #CPQA DEPENDS si8_pulay.inp - &GLOBAL - PROJECT si8_pulay - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si8_pulay + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS RESTART_FILE_NAME si8_pulay-RESTART.wfn &MGRID - NGRIDS 4 CUTOFF 40 + NGRIDS 4 &END MGRID + &PRINT + &MO + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 100 + &END EACH + &END MO + ## &MO_CUBES + ## NHOMO 64 + ## NLUMO 20 + ## WRITE_CUBE F + ## &END + &END PRINT &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF + ADDED_MOS 20 20 + CHOLESKY INVERSE_DBCSR EPS_DIIS 1.0e-7 EPS_SCF 1.0e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS MOPAC + &MIXING + ALPHA 0.4 + BETA 1.0 + METHOD PULAY_MIXING + NPULAY 5 + PULAY_ALPHA 0.0 + &END MIXING + &OT OFF + ENERGY_GAP 0.001 + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF OFF EPS_SCF 1.0E-6 MAX_SCF 1 - &END - &OT OFF - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END OT + &END OUTER_SCF &SMEAR + ELECTRONIC_TEMPERATURE 5000. METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 5000. - &END - &MIXING - METHOD PULAY_MIXING - ALPHA 0.4 - BETA 1.0 - NPULAY 5 - PULAY_ALPHA 0.0 - &END - CHOLESKY INVERSE_DBCSR - ADDED_MOS 20 20 + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 100 - &END - EIGENVALUES - OCCUPATION_NUMBERS - &END -## &MO_CUBES -## NHOMO 64 -## NLUMO 20 -## WRITE_CUBE F -## &END - &END &END DFT - + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END - + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/SI_8.xyz &END TOPOLOGY - &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-5/si8_pulay_inverse.inp b/tests/QS/regtest-gpw-5/si8_pulay_inverse.inp index d129f682c6..917a8c67af 100644 --- a/tests/QS/regtest-gpw-5/si8_pulay_inverse.inp +++ b/tests/QS/regtest-gpw-5/si8_pulay_inverse.inp @@ -1,94 +1,89 @@ #CPQA DEPENDS si8_pulay.inp - &GLOBAL - PROJECT si8_pulay - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si8_pulay + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS RESTART_FILE_NAME si8_pulay-RESTART.wfn &MGRID - NGRIDS 4 CUTOFF 40 + NGRIDS 4 &END MGRID + &PRINT + &MO + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 100 + &END EACH + &END MO + ## &MO_CUBES + ## NHOMO 64 + ## NLUMO 20 + ## WRITE_CUBE F + ## &END + &END PRINT &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF + ADDED_MOS 20 20 + CHOLESKY INVERSE EPS_DIIS 1.0e-7 EPS_SCF 1.0e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS MOPAC + &MIXING + ALPHA 0.4 + BETA 1.0 + METHOD PULAY_MIXING + NPULAY 5 + PULAY_ALPHA 0.0 + &END MIXING + &OT OFF + ENERGY_GAP 0.001 + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF OFF EPS_SCF 1.0E-6 MAX_SCF 1 - &END - &OT OFF - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END OT + &END OUTER_SCF &SMEAR + ELECTRONIC_TEMPERATURE 5000. METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 5000. - &END - &MIXING - METHOD PULAY_MIXING - ALPHA 0.4 - BETA 1.0 - NPULAY 5 - PULAY_ALPHA 0.0 - &END - CHOLESKY INVERSE - ADDED_MOS 20 20 + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 100 - &END - EIGENVALUES - OCCUPATION_NUMBERS - &END -## &MO_CUBES -## NHOMO 64 -## NLUMO 20 -## WRITE_CUBE F -## &END - &END &END DFT - + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END - + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/SI_8.xyz &END TOPOLOGY - &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-5/si8_pulay_md.inp b/tests/QS/regtest-gpw-5/si8_pulay_md.inp index fbdde6cdf3..2ee12f4a69 100644 --- a/tests/QS/regtest-gpw-5/si8_pulay_md.inp +++ b/tests/QS/regtest-gpw-5/si8_pulay_md.inp @@ -1,84 +1,80 @@ #CPQA DEPENDS si8_pulay.inp - &GLOBAL - PROJECT si8_pulay - PRINT_LEVEL MEDIUM - RUN_TYPE MD FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si8_pulay + RUN_TYPE MD &END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS RESTART_FILE_NAME si8_pulay-RESTART.wfn &MGRID - NGRIDS 4 CUTOFF 40 + NGRIDS 4 &END MGRID &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF + ADDED_MOS 20 20 + CHOLESKY INVERSE EPS_DIIS 1.0e-7 EPS_SCF 1.0e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS MOPAC + &MIXING + ALPHA 0.4 + BETA 1.0 + METHOD PULAY_MIXING + NPULAY 5 + PULAY_ALPHA 0.0 + &END MIXING &OUTER_SCF OFF EPS_SCF 1.0E-6 MAX_SCF 1 - &END + &END OUTER_SCF &SMEAR + ELECTRONIC_TEMPERATURE 5000. METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 5000. - &END - &MIXING - METHOD PULAY_MIXING - ALPHA 0.4 - BETA 1.0 - NPULAY 5 - PULAY_ALPHA 0.0 - &END - CHOLESKY INVERSE - ADDED_MOS 20 20 + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &END DFT - + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END - + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/SI_8.xyz &END TOPOLOGY - &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &END -&END diff --git a/tests/QS/regtest-gpw-5/si8_pulay_mocubes.inp b/tests/QS/regtest-gpw-5/si8_pulay_mocubes.inp index 0a0b419bdb..808e986fce 100644 --- a/tests/QS/regtest-gpw-5/si8_pulay_mocubes.inp +++ b/tests/QS/regtest-gpw-5/si8_pulay_mocubes.inp @@ -1,91 +1,87 @@ &GLOBAL - PROJECT si8_pulay - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si8_pulay + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - NGRIDS 4 CUTOFF 40 + NGRIDS 4 &END MGRID + &PRINT + &MO + ADD_LAST NUMERIC + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 0 + &END EACH + &END MO + &MO_CUBES + NHOMO 2 + NLUMO 2 + WRITE_CUBE T + &END MO_CUBES + &END PRINT &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF + ADDED_MOS 20 20 EPS_DIIS 1.0e-7 EPS_SCF 1.0e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS MOPAC + &MIXING + ALPHA 0.4 + BETA 1.0 + METHOD PULAY_MIXING + NPULAY 5 + PULAY_ALPHA 0.0 + &END MIXING + &OT OFF + ENERGY_GAP 0.001 + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF OFF EPS_SCF 1.0E-6 MAX_SCF 1 - &END - &OT OFF - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END OT + &END OUTER_SCF &SMEAR + ELECTRONIC_TEMPERATURE 5000. METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 5000. - &END - &MIXING - METHOD PULAY_MIXING - ALPHA 0.4 - BETA 1.0 - NPULAY 5 - PULAY_ALPHA 0.0 - &END - ADDED_MOS 20 20 + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 0 - &END - ADD_LAST NUMERIC - EIGENVALUES - OCCUPATION_NUMBERS - &END - &MO_CUBES - NHOMO 2 - NLUMO 2 - WRITE_CUBE T - &END - &END &END DFT - + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END - + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/SI_8.xyz &END TOPOLOGY - &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-5/si8_pulay_off.inp b/tests/QS/regtest-gpw-5/si8_pulay_off.inp index 254fc3b5b7..88b49f3924 100644 --- a/tests/QS/regtest-gpw-5/si8_pulay_off.inp +++ b/tests/QS/regtest-gpw-5/si8_pulay_off.inp @@ -1,94 +1,89 @@ #CPQA DEPENDS si8_pulay.inp - &GLOBAL - PROJECT si8_pulay - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si8_pulay + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS RESTART_FILE_NAME si8_pulay-RESTART.wfn &MGRID - NGRIDS 4 CUTOFF 40 + NGRIDS 4 &END MGRID + &PRINT + &MO + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 100 + &END EACH + &END MO + ## &MO_CUBES + ## NHOMO 64 + ## NLUMO 20 + ## WRITE_CUBE F + ## &END + &END PRINT &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF + ADDED_MOS 20 20 + CHOLESKY OFF EPS_DIIS 1.0e-7 EPS_SCF 1.0e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS MOPAC + &MIXING + ALPHA 0.4 + BETA 1.0 + METHOD PULAY_MIXING + NPULAY 5 + PULAY_ALPHA 0.0 + &END MIXING + &OT OFF + ENERGY_GAP 0.001 + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF OFF EPS_SCF 1.0E-6 MAX_SCF 1 - &END - &OT OFF - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END OT + &END OUTER_SCF &SMEAR + ELECTRONIC_TEMPERATURE 5000. METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 5000. - &END - &MIXING - METHOD PULAY_MIXING - ALPHA 0.4 - BETA 1.0 - NPULAY 5 - PULAY_ALPHA 0.0 - &END - CHOLESKY OFF - ADDED_MOS 20 20 + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 100 - &END - EIGENVALUES - OCCUPATION_NUMBERS - &END -## &MO_CUBES -## NHOMO 64 -## NLUMO 20 -## WRITE_CUBE F -## &END - &END &END DFT - + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END - + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/SI_8.xyz &END TOPOLOGY - &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-5/si8_pulay_reduce.inp b/tests/QS/regtest-gpw-5/si8_pulay_reduce.inp index 2da3e81dfe..f1fa7eab24 100644 --- a/tests/QS/regtest-gpw-5/si8_pulay_reduce.inp +++ b/tests/QS/regtest-gpw-5/si8_pulay_reduce.inp @@ -1,94 +1,89 @@ #CPQA DEPENDS si8_pulay.inp - &GLOBAL - PROJECT si8_pulay - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si8_pulay + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS RESTART_FILE_NAME si8_pulay-RESTART.wfn &MGRID - NGRIDS 4 CUTOFF 40 + NGRIDS 4 &END MGRID + &PRINT + &MO + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 100 + &END EACH + &END MO + ## &MO_CUBES + ## NHOMO 64 + ## NLUMO 20 + ## WRITE_CUBE F + ## &END + &END PRINT &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF + ADDED_MOS 20 20 + CHOLESKY REDUCE EPS_DIIS 1.0e-7 EPS_SCF 1.0e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS MOPAC + &MIXING + ALPHA 0.4 + BETA 1.0 + METHOD PULAY_MIXING + NPULAY 5 + PULAY_ALPHA 0.0 + &END MIXING + &OT OFF + ENERGY_GAP 0.001 + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF OFF EPS_SCF 1.0E-6 MAX_SCF 1 - &END - &OT OFF - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END OT + &END OUTER_SCF &SMEAR + ELECTRONIC_TEMPERATURE 5000. METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 5000. - &END - &MIXING - METHOD PULAY_MIXING - ALPHA 0.4 - BETA 1.0 - NPULAY 5 - PULAY_ALPHA 0.0 - &END - CHOLESKY REDUCE - ADDED_MOS 20 20 + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 100 - &END - EIGENVALUES - OCCUPATION_NUMBERS - &END -## &MO_CUBES -## NHOMO 64 -## NLUMO 20 -## WRITE_CUBE F -## &END - &END &END DFT - + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END - + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/SI_8.xyz &END TOPOLOGY - &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-5/si8_pulay_restore.inp b/tests/QS/regtest-gpw-5/si8_pulay_restore.inp index 6a7a4ff876..99702fe914 100644 --- a/tests/QS/regtest-gpw-5/si8_pulay_restore.inp +++ b/tests/QS/regtest-gpw-5/si8_pulay_restore.inp @@ -1,94 +1,89 @@ #CPQA DEPENDS si8_pulay.inp - &GLOBAL - PROJECT si8_pulay - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si8_pulay + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS RESTART_FILE_NAME si8_pulay-RESTART.wfn &MGRID - NGRIDS 4 CUTOFF 40 + NGRIDS 4 &END MGRID + &PRINT + &MO + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 100 + &END EACH + &END MO + ## &MO_CUBES + ## NHOMO 64 + ## NLUMO 20 + ## WRITE_CUBE F + ## &END + &END PRINT &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF + ADDED_MOS 20 20 + CHOLESKY RESTORE EPS_DIIS 1.0e-7 EPS_SCF 1.0e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS MOPAC + &MIXING + ALPHA 0.4 + BETA 1.0 + METHOD PULAY_MIXING + NPULAY 5 + PULAY_ALPHA 0.0 + &END MIXING + &OT OFF + ENERGY_GAP 0.001 + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF OFF EPS_SCF 1.0E-6 MAX_SCF 1 - &END - &OT OFF - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END OT + &END OUTER_SCF &SMEAR + ELECTRONIC_TEMPERATURE 5000. METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 5000. - &END - &MIXING - METHOD PULAY_MIXING - ALPHA 0.4 - BETA 1.0 - NPULAY 5 - PULAY_ALPHA 0.0 - &END - CHOLESKY RESTORE - ADDED_MOS 20 20 + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 100 - &END - EIGENVALUES - OCCUPATION_NUMBERS - &END -## &MO_CUBES -## NHOMO 64 -## NLUMO 20 -## WRITE_CUBE F -## &END - &END &END DFT - + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END - + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/SI_8.xyz &END TOPOLOGY - &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-5/si8_pulay_skip.inp b/tests/QS/regtest-gpw-5/si8_pulay_skip.inp index 593963d2bf..8d96e97176 100644 --- a/tests/QS/regtest-gpw-5/si8_pulay_skip.inp +++ b/tests/QS/regtest-gpw-5/si8_pulay_skip.inp @@ -1,95 +1,90 @@ #CPQA DEPENDS si8_pulay.inp - &GLOBAL - PROJECT si8_pulay - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si8_pulay + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS RESTART_FILE_NAME si8_pulay-RESTART.wfn &MGRID - NGRIDS 4 CUTOFF 40 + NGRIDS 4 &END MGRID + &PRINT + &MO + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 100 + &END EACH + &END MO + ## &MO_CUBES + ## NHOMO 64 + ## NLUMO 20 + ## WRITE_CUBE F + ## &END + &END PRINT &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF + ADDED_MOS 20 20 EPS_DIIS 1.0e-7 EPS_SCF 1.0e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 10 + MAX_SCF 10 SCF_GUESS MOPAC + &MIXING + ALPHA 0.4 + BETA 1.0 + METHOD PULAY_MIXING + NPULAY 5 + NSIMPLEMIX 3 + NSKIP 3 + PULAY_ALPHA 0.0 + &END MIXING + &OT OFF + ENERGY_GAP 0.001 + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF OFF EPS_SCF 1.0E-6 MAX_SCF 1 - &END - &OT OFF - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END OT + &END OUTER_SCF &SMEAR + ELECTRONIC_TEMPERATURE 5000. METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 5000. - &END - &MIXING - METHOD PULAY_MIXING - ALPHA 0.4 - BETA 1.0 - NPULAY 5 - PULAY_ALPHA 0.0 - NSIMPLEMIX 3 - NSKIP 3 - &END - ADDED_MOS 20 20 + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 100 - &END - EIGENVALUES - OCCUPATION_NUMBERS - &END -## &MO_CUBES -## NHOMO 64 -## NLUMO 20 -## WRITE_CUBE F -## &END - &END &END DFT - + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END - + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/SI_8.xyz &END TOPOLOGY - &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-6-2/si8_lsd_broy_stm.inp b/tests/QS/regtest-gpw-6-2/si8_lsd_broy_stm.inp index 8b0103ce94..815425956e 100644 --- a/tests/QS/regtest-gpw-6-2/si8_lsd_broy_stm.inp +++ b/tests/QS/regtest-gpw-6-2/si8_lsd_broy_stm.inp @@ -1,75 +1,76 @@ &GLOBAL - PROJECT si8_lsd_broy_stm - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si8_lsd_broy_stm + RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - NGRIDS 4 CUTOFF 100 + NGRIDS 4 &END MGRID + &PRINT + # &MO + # &EACH + # QS_SCF 100 + # &END + # EIGENVALUES + # OCCUPATION_NUMBERS + # &END + &STM + BIAS [eV] -1.0 -0.5 -0.3 -0.2 -0.1 -0.05 + TH_TORB S + &END STM + &END PRINT &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF + ADDED_MOS 20 20 EPS_SCF 1.0e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS ATOMIC - &SMEAR - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 300. - &END &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.2 - BETA 1.5 - NBROYDEN 8 - &END - ADDED_MOS 20 20 + ALPHA 0.2 + BETA 1.5 + METHOD BROYDEN_MIXING + NBROYDEN 8 + &END MIXING + &SMEAR + ELECTRONIC_TEMPERATURE 300. + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT -# &MO -# &EACH -# QS_SCF 100 -# &END -# EIGENVALUES -# OCCUPATION_NUMBERS -# &END - &STM - BIAS [eV] -1.0 -0.5 -0.3 -0.2 -0.1 -0.05 - TH_TORB S - &END - &END &END DFT + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 15.42858871335 + ABC 5.42858871335 5.42858871335 15.42858871335 &END CELL - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/SI_8.xyz &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-6-2/si8_lsd_broy_wc.inp b/tests/QS/regtest-gpw-6-2/si8_lsd_broy_wc.inp index aa27b2d236..bd508afdd3 100644 --- a/tests/QS/regtest-gpw-6-2/si8_lsd_broy_wc.inp +++ b/tests/QS/regtest-gpw-6-2/si8_lsd_broy_wc.inp @@ -1,82 +1,77 @@ &GLOBAL - PROJECT si8_lsd_broy_wc - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si8_lsd_broy_wc + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS + &LOCALIZE + EPS_LOCALIZATION 1.0E-10 + MAX_ITER 100 + METHOD L1SD + &PRINT + &LOC_RESTART + &END LOC_RESTART + &WANNIER_CENTERS + &END WANNIER_CENTERS + &END PRINT + &END LOCALIZE &MGRID - NGRIDS 4 CUTOFF 100 + NGRIDS 4 &END MGRID + &PRINT + &END PRINT &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF + ADDED_MOS 20 20 EPS_SCF 1.0e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS ATOMIC - &SMEAR - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 300. - FIXED_MAGNETIC_MOMENT 0.0 - &END &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.2 - BETA 1.5 - NBROYDEN 8 - &END - ADDED_MOS 20 20 + ALPHA 0.2 + BETA 1.5 + METHOD BROYDEN_MIXING + NBROYDEN 8 + &END MIXING + &SMEAR + ELECTRONIC_TEMPERATURE 300. + FIXED_MAGNETIC_MOMENT 0.0 + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &LOCALIZE - METHOD L1SD - MAX_ITER 100 - EPS_LOCALIZATION 1.0E-10 - &PRINT - &WANNIER_CENTERS - &END - &LOC_RESTART - &END - &END - &END - &PRINT - &END &END DFT - + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 15.42858871335 + ABC 5.42858871335 5.42858871335 15.42858871335 &END CELL - - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END - + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/SI_8.xyz &END TOPOLOGY - &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-gpw-6-2/si8_lsd_broy_wc_ene.inp b/tests/QS/regtest-gpw-6-2/si8_lsd_broy_wc_ene.inp index 0c9b6f7031..0a8f024d86 100644 --- a/tests/QS/regtest-gpw-6-2/si8_lsd_broy_wc_ene.inp +++ b/tests/QS/regtest-gpw-6-2/si8_lsd_broy_wc_ene.inp @@ -1,74 +1,75 @@ &GLOBAL - PROJECT si8_lsd_broy_wc_ene - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si8_lsd_broy_wc_ene + RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS + &LOCALIZE + ENERGY_RANGE -10. -3. + EPS_LOCALIZATION 1.0E-7 + METHOD L1SD + &PRINT + &WANNIER_CENTERS + &END WANNIER_CENTERS + &END PRINT + &END LOCALIZE &MGRID - NGRIDS 4 CUTOFF 100 + NGRIDS 4 &END MGRID + &PRINT + &END PRINT &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF + ADDED_MOS 20 20 EPS_SCF 1.0e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS ATOMIC - &SMEAR - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 300. - FIXED_MAGNETIC_MOMENT 0.0 - &END &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.2 - BETA 1.5 - NBROYDEN 8 - &END - ADDED_MOS 20 20 + ALPHA 0.2 + BETA 1.5 + METHOD BROYDEN_MIXING + NBROYDEN 8 + &END MIXING + &SMEAR + ELECTRONIC_TEMPERATURE 300. + FIXED_MAGNETIC_MOMENT 0.0 + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &LOCALIZE - METHOD L1SD - EPS_LOCALIZATION 1.0E-7 - ENERGY_RANGE -10. -3. - &PRINT - &WANNIER_CENTERS - &END - &END - &END - &PRINT - &END &END DFT + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 15.42858871335 + ABC 5.42858871335 5.42858871335 15.42858871335 &END CELL - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/SI_8.xyz &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_direct_ene.inp b/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_direct_ene.inp index 17ad28a2fc..6217a1ed10 100644 --- a/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_direct_ene.inp +++ b/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_direct_ene.inp @@ -1,75 +1,76 @@ &GLOBAL - PROJECT si8_noort_broy_wc_direct_ene - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si8_noort_broy_wc_direct_ene + RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS + &LOCALIZE + ENERGY_RANGE -10. -3. + EPS_LOCALIZATION 1.0E-4 + MAX_ITER 1000 + METHOD DIRECT + &PRINT + &WANNIER_CENTERS + &END WANNIER_CENTERS + &END PRINT + &END LOCALIZE &MGRID - NGRIDS 4 CUTOFF 100 + NGRIDS 4 &END MGRID + &PRINT + &END PRINT &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF + ADDED_MOS 20 20 EPS_SCF 1.0e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS ATOMIC - &SMEAR - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 300. - &END &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.2 - BETA 1.5 - NBROYDEN 8 - &END - ADDED_MOS 20 20 + ALPHA 0.2 + BETA 1.5 + METHOD BROYDEN_MIXING + NBROYDEN 8 + &END MIXING + &SMEAR + ELECTRONIC_TEMPERATURE 300. + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &LOCALIZE - METHOD DIRECT - EPS_LOCALIZATION 1.0E-4 - MAX_ITER 1000 - ENERGY_RANGE -10. -3. - &PRINT - &WANNIER_CENTERS - &END - &END - &END - &PRINT - &END &END DFT + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - A 5.42858871335 1.0 0.0 - B 0.0 5.42858871335 0.0 - C 0.00 0.00 5.42858871335 + A 5.42858871335 1.0 0.0 + B 0.0 5.42858871335 0.0 + C 0.00 0.00 5.42858871335 &END CELL - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/SI_8.xyz &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_all.inp b/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_all.inp index 1b2b0a005b..357e37b1c9 100644 --- a/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_all.inp +++ b/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_all.inp @@ -1,74 +1,75 @@ &GLOBAL - PROJECT si8_noort_broy_wc_jacobi_all - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si8_noort_broy_wc_jacobi_all + RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS + &LOCALIZE + EPS_LOCALIZATION 1.0E-4 + MAX_ITER 100 + METHOD JACOBI + &PRINT + &WANNIER_CENTERS + &END WANNIER_CENTERS + &END PRINT + &END LOCALIZE &MGRID - NGRIDS 4 CUTOFF 100 + NGRIDS 4 &END MGRID + &PRINT + &END PRINT &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF + ADDED_MOS 20 20 EPS_SCF 1.0e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS ATOMIC - &SMEAR - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 300. - &END &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.2 - BETA 1.5 - NBROYDEN 8 - &END - ADDED_MOS 20 20 + ALPHA 0.2 + BETA 1.5 + METHOD BROYDEN_MIXING + NBROYDEN 8 + &END MIXING + &SMEAR + ELECTRONIC_TEMPERATURE 300. + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &LOCALIZE - METHOD JACOBI - EPS_LOCALIZATION 1.0E-4 - MAX_ITER 100 - &PRINT - &WANNIER_CENTERS - &END - &END - &END - &PRINT - &END &END DFT + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - A 5.42858871335 1.0 0.0 - B 0.0 5.42858871335 0.0 - C 0.00 0.00 5.42858871335 + A 5.42858871335 1.0 0.0 + B 0.0 5.42858871335 0.0 + C 0.00 0.00 5.42858871335 &END CELL - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/SI_8.xyz &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_ene1.inp b/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_ene1.inp index d582b35d17..6ceaf89b32 100644 --- a/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_ene1.inp +++ b/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_ene1.inp @@ -1,84 +1,85 @@ &GLOBAL - PROJECT si8_noort_broy_wc_jacobi_ene1 - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si8_noort_broy_wc_jacobi_ene1 + RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS + &LOCALIZE + ENERGY_RANGE -8.6 3.02 + EPS_LOCALIZATION 1.0E-4 + MAX_ITER 1000 + METHOD JACOBI + OUT_ITER_EACH 10 + &PRINT + &WANNIER_CENTERS + &END WANNIER_CENTERS + &END PRINT + &END LOCALIZE &MGRID - NGRIDS 4 CUTOFF 100 + NGRIDS 4 &END MGRID + &PRINT + &MO + ADD_LAST NUMERIC + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 0 + &END EACH + &END MO + &END PRINT &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF - ADDED_MOS 20 20 + ADDED_MOS 20 20 EPS_SCF 1.0e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS ATOMIC &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.2 - BETA 1.5 - NBROYDEN 8 - &END + ALPHA 0.2 + BETA 1.5 + METHOD BROYDEN_MIXING + NBROYDEN 8 + &END MIXING &SMEAR + ELECTRONIC_TEMPERATURE 300. METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 300. - &END + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &LOCALIZE - METHOD JACOBI - EPS_LOCALIZATION 1.0E-4 - MAX_ITER 1000 - OUT_ITER_EACH 10 - ENERGY_RANGE -8.6 3.02 - &PRINT - &WANNIER_CENTERS - &END - &END - &END - &PRINT - &MO - EIGENVALUES - OCCUPATION_NUMBERS - &EACH - QS_SCF 0 - &END - ADD_LAST NUMERIC - &END - &END &END DFT + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - A 5.42858871335 1.0 0.0 - B 0.0 5.42858871335 0.0 - C 0.00 0.00 5.42858871335 + A 5.42858871335 1.0 0.0 + B 0.0 5.42858871335 0.0 + C 0.00 0.00 5.42858871335 &END CELL - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/SI_8.xyz &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_ene2.inp b/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_ene2.inp index d22e5e2217..31a13432a5 100644 --- a/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_ene2.inp +++ b/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_ene2.inp @@ -1,75 +1,76 @@ &GLOBAL - PROJECT si8_noort_broy_wc_jacobi_ene2 - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si8_noort_broy_wc_jacobi_ene2 + RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS + &LOCALIZE + ENERGY_RANGE -12.6 -2.02 + EPS_LOCALIZATION 1.0E-4 + MAX_ITER 100 + METHOD JACOBI + &PRINT + &WANNIER_CENTERS + &END WANNIER_CENTERS + &END PRINT + &END LOCALIZE &MGRID - NGRIDS 4 CUTOFF 100 + NGRIDS 4 &END MGRID + &PRINT + &END PRINT &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF + ADDED_MOS 20 20 EPS_SCF 1.0e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS ATOMIC - &SMEAR - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 300. - &END &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.2 - BETA 1.5 - NBROYDEN 8 - &END - ADDED_MOS 20 20 + ALPHA 0.2 + BETA 1.5 + METHOD BROYDEN_MIXING + NBROYDEN 8 + &END MIXING + &SMEAR + ELECTRONIC_TEMPERATURE 300. + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &LOCALIZE - METHOD JACOBI - EPS_LOCALIZATION 1.0E-4 - MAX_ITER 100 - ENERGY_RANGE -12.6 -2.02 - &PRINT - &WANNIER_CENTERS - &END - &END - &END - &PRINT - &END &END DFT + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - A 5.42858871335 1.0 0.0 - B 0.0 5.42858871335 0.0 - C 0.00 0.00 5.42858871335 + A 5.42858871335 1.0 0.0 + B 0.0 5.42858871335 0.0 + C 0.00 0.00 5.42858871335 &END CELL - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/SI_8.xyz &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-6-3/c8_kerker.inp b/tests/QS/regtest-gpw-6-3/c8_kerker.inp index c41bc61973..c5895d94de 100644 --- a/tests/QS/regtest-gpw-6-3/c8_kerker.inp +++ b/tests/QS/regtest-gpw-6-3/c8_kerker.inp @@ -1,82 +1,83 @@ &GLOBAL - PROJECT c8_kerker - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT c8_kerker + RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - NGRIDS 4 CUTOFF 40 + NGRIDS 4 &END MGRID + &PRINT + &MO + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 100 + &END EACH + &END MO + ## &MO_CUBES + ## NHOMO 64 + ## NLUMO 20 + ## WRITE_CUBE F + ## &END + &END PRINT &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF + ADDED_MOS 20 20 EPS_SCF 1.0e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS ATOMIC + &MIXING + ALPHA 0.2 + BETA 1.0 + METHOD KERKER_MIXING + &END MIXING + &OT OFF + ENERGY_GAP 0.001 + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF OFF EPS_SCF 1.0E-6 MAX_SCF 1 - &END - &OT OFF - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END OT + &END OUTER_SCF &SMEAR + ELECTRONIC_TEMPERATURE 1000. METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 1000. - &END - &MIXING - METHOD KERKER_MIXING - ALPHA 0.2 - BETA 1.0 - &END - ADDED_MOS 20 20 + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 100 - &END - EIGENVALUES - OCCUPATION_NUMBERS - &END -## &MO_CUBES -## NHOMO 64 -## NLUMO 20 -## WRITE_CUBE F -## &END - &END &END DFT + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - &KIND C - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END + &KIND C + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/C_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/C_8.xyz &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-6-3/c8_pmix.inp b/tests/QS/regtest-gpw-6-3/c8_pmix.inp index 9dc4e9d041..73cb2a3fc6 100644 --- a/tests/QS/regtest-gpw-6-3/c8_pmix.inp +++ b/tests/QS/regtest-gpw-6-3/c8_pmix.inp @@ -1,82 +1,83 @@ &GLOBAL - PROJECT c8_pmix - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT c8_pmix + RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - NGRIDS 4 CUTOFF 40 + NGRIDS 4 &END MGRID + &PRINT + &MO + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 100 + &END EACH + &END MO + ## &MO_CUBES + ## NHOMO 64 + ## NLUMO 20 + ## WRITE_CUBE F + ## &END + &END PRINT &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF + ADDED_MOS 20 20 EPS_SCF 1.0e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS ATOMIC + &MIXING + ALPHA 0.2 + BETA 1.0 + METHOD DIRECT_P_MIXING + &END MIXING + &OT OFF + ENERGY_GAP 0.001 + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF OFF EPS_SCF 1.0E-6 MAX_SCF 1 - &END - &OT OFF - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END OT + &END OUTER_SCF &SMEAR + ELECTRONIC_TEMPERATURE 1000. METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 1000. - &END - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.2 - BETA 1.0 - &END - ADDED_MOS 20 20 + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 100 - &END - EIGENVALUES - OCCUPATION_NUMBERS - &END -## &MO_CUBES -## NHOMO 64 -## NLUMO 20 -## WRITE_CUBE F -## &END - &END &END DFT + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - &KIND C - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END + &KIND C + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/C_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/C_8.xyz &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-6-3/c8_pmix_gapw.inp b/tests/QS/regtest-gpw-6-3/c8_pmix_gapw.inp index e17abf535b..982d81f6ac 100644 --- a/tests/QS/regtest-gpw-6-3/c8_pmix_gapw.inp +++ b/tests/QS/regtest-gpw-6-3/c8_pmix_gapw.inp @@ -1,82 +1,83 @@ &GLOBAL - PROJECT c8_pmix_gapw - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT c8_pmix_gapw + RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - NGRIDS 4 CUTOFF 40 + NGRIDS 4 &END MGRID + &PRINT + &MO + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 100 + &END EACH + &END MO + ## &MO_CUBES + ## NHOMO 64 + ## NLUMO 20 + ## WRITE_CUBE F + ## &END + &END PRINT &QS - METHOD GAPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GAPW &END QS &SCF + ADDED_MOS 20 20 EPS_SCF 1.0e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS ATOMIC + &MIXING + ALPHA 0.2 + BETA 1.0 + METHOD DIRECT_P_MIXING + &END MIXING + &OT OFF + ENERGY_GAP 0.001 + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF OFF EPS_SCF 1.0E-6 MAX_SCF 1 - &END - &OT OFF - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END OT + &END OUTER_SCF &SMEAR + ELECTRONIC_TEMPERATURE 1000. METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 1000. - &END - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.2 - BETA 1.0 - &END - ADDED_MOS 20 20 + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 100 - &END - EIGENVALUES - OCCUPATION_NUMBERS - &END -## &MO_CUBES -## NHOMO 64 -## NLUMO 20 -## WRITE_CUBE F -## &END - &END &END DFT + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - &KIND C - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END + &KIND C + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/C_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/C_8.xyz &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-6-3/si8_lsd_broy_fm0.2.inp b/tests/QS/regtest-gpw-6-3/si8_lsd_broy_fm0.2.inp index fbf0c0db54..b71c63844d 100644 --- a/tests/QS/regtest-gpw-6-3/si8_lsd_broy_fm0.2.inp +++ b/tests/QS/regtest-gpw-6-3/si8_lsd_broy_fm0.2.inp @@ -1,79 +1,74 @@ &GLOBAL - PROJECT si8_lsd_broy_fm0.2 - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si8_lsd_broy_fm0.2 + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - NGRIDS 4 CUTOFF 100 + NGRIDS 4 &END MGRID + &PRINT + &MO + ADD_LAST NUMERIC + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 0 + &END EACH + &END MO + &END PRINT &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF - ADDED_MOS 20 20 + ADDED_MOS 20 20 EPS_SCF 1.0e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS ATOMIC &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.2 - BETA 1.5 - NBROYDEN 8 - &END + ALPHA 0.2 + BETA 1.5 + METHOD BROYDEN_MIXING + NBROYDEN 8 + &END MIXING &SMEAR + ELECTRONIC_TEMPERATURE 300. + FIXED_MAGNETIC_MOMENT 0.2 METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 300. - FIXED_MAGNETIC_MOMENT 0.2 - &END + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 0 - &END - ADD_LAST NUMERIC - EIGENVALUES - OCCUPATION_NUMBERS - &END - &END &END DFT - + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 15.42858871335 + ABC 5.42858871335 5.42858871335 15.42858871335 &END CELL - - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END - + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/SI_8.xyz &END TOPOLOGY - &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-gpw-6-3/si8_lsd_broy_wc_list.inp b/tests/QS/regtest-gpw-6-3/si8_lsd_broy_wc_list.inp index 169f59fc31..9920b710a0 100644 --- a/tests/QS/regtest-gpw-6-3/si8_lsd_broy_wc_list.inp +++ b/tests/QS/regtest-gpw-6-3/si8_lsd_broy_wc_list.inp @@ -1,83 +1,78 @@ &GLOBAL - PROJECT si8_lsd_broy_wc_list - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si8_lsd_broy_wc_list + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS + &LOCALIZE + EPS_LOCALIZATION 1.0E-10 + LIST 3 4 5 6 7 8 9 + MAX_ITER 30 + METHOD L1SD + &PRINT + &LOC_RESTART + &END LOC_RESTART + &WANNIER_CENTERS + &END WANNIER_CENTERS + &END PRINT + &END LOCALIZE &MGRID - NGRIDS 4 CUTOFF 100 + NGRIDS 4 &END MGRID + &PRINT + &END PRINT &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF + ADDED_MOS 20 20 EPS_SCF 1.0e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS ATOMIC - &SMEAR - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 300. - FIXED_MAGNETIC_MOMENT 0.0 - &END &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.2 - BETA 1.5 - NBROYDEN 8 - &END - ADDED_MOS 20 20 + ALPHA 0.2 + BETA 1.5 + METHOD BROYDEN_MIXING + NBROYDEN 8 + &END MIXING + &SMEAR + ELECTRONIC_TEMPERATURE 300. + FIXED_MAGNETIC_MOMENT 0.0 + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &LOCALIZE - METHOD L1SD - MAX_ITER 30 - EPS_LOCALIZATION 1.0E-10 - LIST 3 4 5 6 7 8 9 - &PRINT - &WANNIER_CENTERS - &END - &LOC_RESTART - &END - &END - &END - &PRINT - &END &END DFT - + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 15.42858871335 + ABC 5.42858871335 5.42858871335 15.42858871335 &END CELL - - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END - + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/SI_8.xyz &END TOPOLOGY - &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-gpw-6-3/si8_lsd_broy_wc_list_rst.inp b/tests/QS/regtest-gpw-6-3/si8_lsd_broy_wc_list_rst.inp index e05d32f447..c0d8330942 100644 --- a/tests/QS/regtest-gpw-6-3/si8_lsd_broy_wc_list_rst.inp +++ b/tests/QS/regtest-gpw-6-3/si8_lsd_broy_wc_list_rst.inp @@ -1,86 +1,80 @@ #CPQA DEPENDS si8_lsd_broy_wc_list.inp - &GLOBAL - PROJECT si8_lsd_broy_wc_list - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si8_lsd_broy_wc_list + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS + &LOCALIZE + EPS_LOCALIZATION 1.0E-10 + LIST 3 4 5 6 7 8 9 + MAX_ITER 30 + METHOD L1SD + RESTART + &PRINT + &LOC_RESTART + &END LOC_RESTART + &WANNIER_CENTERS + &END WANNIER_CENTERS + &END PRINT + &END LOCALIZE &MGRID - NGRIDS 4 CUTOFF 100 + NGRIDS 4 &END MGRID + &PRINT + &END PRINT &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF + ADDED_MOS 20 20 EPS_SCF 1.0e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS ATOMIC - &SMEAR - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 300. - FIXED_MAGNETIC_MOMENT 0.0 - &END &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.2 - BETA 1.5 - NBROYDEN 8 - &END - ADDED_MOS 20 20 + ALPHA 0.2 + BETA 1.5 + METHOD BROYDEN_MIXING + NBROYDEN 8 + &END MIXING + &SMEAR + ELECTRONIC_TEMPERATURE 300. + FIXED_MAGNETIC_MOMENT 0.0 + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &LOCALIZE - METHOD L1SD - MAX_ITER 30 - EPS_LOCALIZATION 1.0E-10 - LIST 3 4 5 6 7 8 9 - RESTART - &PRINT - &WANNIER_CENTERS - &END - &LOC_RESTART - &END - &END - &END - &PRINT - &END &END DFT - + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 15.42858871335 + ABC 5.42858871335 5.42858871335 15.42858871335 &END CELL - - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END - + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/SI_8.xyz &END TOPOLOGY - &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-gpw-6-3/si8_lsd_broy_wc_rst.inp b/tests/QS/regtest-gpw-6-3/si8_lsd_broy_wc_rst.inp index d8c7a04a56..274d594fd5 100644 --- a/tests/QS/regtest-gpw-6-3/si8_lsd_broy_wc_rst.inp +++ b/tests/QS/regtest-gpw-6-3/si8_lsd_broy_wc_rst.inp @@ -1,85 +1,79 @@ #CPQA DEPENDS si8_lsd_broy_wc.inp - &GLOBAL - PROJECT si8_lsd_broy_wc - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si8_lsd_broy_wc + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS + &LOCALIZE + EPS_LOCALIZATION 1.0E-10 + MAX_ITER 30 + METHOD L1SD + RESTART + &PRINT + &LOC_RESTART + &END LOC_RESTART + &WANNIER_CENTERS + &END WANNIER_CENTERS + &END PRINT + &END LOCALIZE &MGRID - NGRIDS 4 CUTOFF 100 + NGRIDS 4 &END MGRID + &PRINT + &END PRINT &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF + ADDED_MOS 20 20 EPS_SCF 1.0e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS ATOMIC - &SMEAR - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 300. - FIXED_MAGNETIC_MOMENT 0.0 - &END &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.2 - BETA 1.5 - NBROYDEN 8 - &END - ADDED_MOS 20 20 + ALPHA 0.2 + BETA 1.5 + METHOD BROYDEN_MIXING + NBROYDEN 8 + &END MIXING + &SMEAR + ELECTRONIC_TEMPERATURE 300. + FIXED_MAGNETIC_MOMENT 0.0 + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &LOCALIZE - METHOD L1SD - MAX_ITER 30 - EPS_LOCALIZATION 1.0E-10 - RESTART - &PRINT - &WANNIER_CENTERS - &END - &LOC_RESTART - &END - &END - &END - &PRINT - &END &END DFT - + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 15.42858871335 + ABC 5.42858871335 5.42858871335 15.42858871335 &END CELL - - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END - + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/SI_8.xyz &END TOPOLOGY - &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-gpw-6-4/Ne_GAPW_nlcc_md.inp b/tests/QS/regtest-gpw-6-4/Ne_GAPW_nlcc_md.inp index ca21e5b240..72850dfb28 100644 --- a/tests/QS/regtest-gpw-6-4/Ne_GAPW_nlcc_md.inp +++ b/tests/QS/regtest-gpw-6-4/Ne_GAPW_nlcc_md.inp @@ -1,60 +1,58 @@ &GLOBAL -PROJECT Ne-test -PRINT_LEVEL LOW -RUN_TYPE MD + PRINT_LEVEL LOW + PROJECT Ne-test + RUN_TYPE MD &END GLOBAL &MOTION &MD ENSEMBLE NVE STEPS 3 - TIMESTEP 0.5 TEMPERATURE 300.0 + TIMESTEP 0.5 &END MD &END MOTION - &FORCE_EVAL -METHOD Quickstep -&DFT -BASIS_SET_FILE_NAME GTH_BASIS_SETS -POTENTIAL_FILE_NAME GTH_POTENTIALS -&MGRID -CUTOFF 300 -&END MGRID -&QS -METHOD GAPW -EPS_DEFAULT 1.0E-10 -&END QS -&SCF -SCF_GUESS ATOMIC -EPS_SCF 1.0E-6 -&END SCF -&XC -&XC_FUNCTIONAL BLYP -&END XC_FUNCTIONAL -&END XC -&END DFT -&SUBSYS -&CELL -ABC 5.0 5.0 5.0 -&END CELL -&COORD -Ne 1.0 1.0 1.0 -Ne 2.0 2.0 2.0 -&END COORD -&KIND Ne -BASIS_SET DZVP-GTH -POTENTIAL_TYPE GTH -&POTENTIAL -2 6 0 0 -0.192436979815 2 -26.467390719144 3.909342680543 -NLCC 1 -0.174828304692 2 11.8456353533878820 6.1472512109006040 -1 -0.174326878503 1 29.709010143531 -&END -&END KIND -&END SUBSYS + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + &MGRID + CUTOFF 300 + &END MGRID + &QS + EPS_DEFAULT 1.0E-10 + METHOD GAPW + &END QS + &SCF + EPS_SCF 1.0E-6 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 5.0 5.0 5.0 + &END CELL + &COORD + Ne 1.0 1.0 1.0 + Ne 2.0 2.0 2.0 + &END COORD + &KIND Ne + BASIS_SET DZVP-GTH + POTENTIAL_TYPE GTH + &POTENTIAL + 2 6 0 0 + 0.192436979815 2 -26.467390719144 3.909342680543 + NLCC 1 + 0.174828304692 2 11.8456353533878820 6.1472512109006040 + 1 + 0.174326878503 1 29.709010143531 + &END POTENTIAL + &END KIND + &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-gpw-6-4/Ne_nlcc_md.inp b/tests/QS/regtest-gpw-6-4/Ne_nlcc_md.inp index 106ddc88dd..80745fb9dc 100644 --- a/tests/QS/regtest-gpw-6-4/Ne_nlcc_md.inp +++ b/tests/QS/regtest-gpw-6-4/Ne_nlcc_md.inp @@ -1,78 +1,76 @@ &GLOBAL -PROJECT Ne-test -PRINT_LEVEL LOW -RUN_TYPE MD + PRINT_LEVEL LOW + PROJECT Ne-test + RUN_TYPE MD &END GLOBAL &MOTION &MD ENSEMBLE NVE STEPS 3 - TIMESTEP 0.5 TEMPERATURE 300.0 + TIMESTEP 0.5 &END MD &END MOTION - &FORCE_EVAL -METHOD Quickstep -&DFT -BASIS_SET_FILE_NAME GTH_BASIS_SETS -POTENTIAL_FILE_NAME GTH_POTENTIALS -&MGRID -CUTOFF 300 -&END MGRID -&QS -EPS_DEFAULT 1.0E-10 -&END QS -&SCF -SCF_GUESS ATOMIC -EPS_SCF 1.0E-6 -&END SCF -&XC -&XC_FUNCTIONAL BLYP -&END XC_FUNCTIONAL -&END XC -&END DFT -&SUBSYS -&CELL -ABC 5.0 5.0 5.0 -&END CELL -&COORD -Ne 1.0 1.0 1.0 -Ne 2.0 2.0 2.0 -&END COORD -&KIND Ne -BASIS_SET DZVP-GTH -POTENTIAL_TYPE GTH -&POTENTIAL -2 6 0 0 -0.192436979815 2 -26.467390719144 3.909342680543 -NLCC 1 -0.174828304692 2 11.8456353533878820 6.1472512109006040 -1 -0.174326878503 1 29.709010143531 -&END -#&BASIS -#8 -#2 0 2 1 1 1 1 -# 22.96956730 1.0 1.0 1.0 -#2 0 2 1 1 1 1 -# 10.77549681 1.0 1.0 1.0 -#2 0 2 1 1 1 1 -# 5.05500735 1.0 1.0 1.0 -#2 0 2 1 1 1 1 -# 2.37140800 1.0 1.0 1.0 -#2 0 2 1 1 1 1 -# 1.11247630 1.0 1.0 1.0 -#2 0 2 1 1 1 1 -# 0.52188553 1.0 1.0 1.0 -#2 0 2 1 1 1 1 -# 0.24482725 1.0 1.0 1.0 -#2 0 2 1 1 1 1 -# 0.11485350 1.0 1.0 1.0 -#&END -&END KIND -&END SUBSYS + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + &MGRID + CUTOFF 300 + &END MGRID + &QS + EPS_DEFAULT 1.0E-10 + &END QS + &SCF + EPS_SCF 1.0E-6 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 5.0 5.0 5.0 + &END CELL + &COORD + Ne 1.0 1.0 1.0 + Ne 2.0 2.0 2.0 + &END COORD + &KIND Ne + BASIS_SET DZVP-GTH + POTENTIAL_TYPE GTH + &POTENTIAL + 2 6 0 0 + 0.192436979815 2 -26.467390719144 3.909342680543 + NLCC 1 + 0.174828304692 2 11.8456353533878820 6.1472512109006040 + 1 + 0.174326878503 1 29.709010143531 + &END POTENTIAL + #&BASIS + #8 + #2 0 2 1 1 1 1 + # 22.96956730 1.0 1.0 1.0 + #2 0 2 1 1 1 1 + # 10.77549681 1.0 1.0 1.0 + #2 0 2 1 1 1 1 + # 5.05500735 1.0 1.0 1.0 + #2 0 2 1 1 1 1 + # 2.37140800 1.0 1.0 1.0 + #2 0 2 1 1 1 1 + # 1.11247630 1.0 1.0 1.0 + #2 0 2 1 1 1 1 + # 0.52188553 1.0 1.0 1.0 + #2 0 2 1 1 1 1 + # 0.24482725 1.0 1.0 1.0 + #2 0 2 1 1 1 1 + # 0.11485350 1.0 1.0 1.0 + #&END + &END KIND + &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-gpw-6-4/c8_broy.inp b/tests/QS/regtest-gpw-6-4/c8_broy.inp index 96e261769a..25ad979112 100644 --- a/tests/QS/regtest-gpw-6-4/c8_broy.inp +++ b/tests/QS/regtest-gpw-6-4/c8_broy.inp @@ -1,83 +1,84 @@ &GLOBAL - PROJECT c8_broy - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT c8_broy + RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - NGRIDS 4 CUTOFF 40 + NGRIDS 4 &END MGRID + &PRINT + &MO + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 100 + &END EACH + &END MO + ## &MO_CUBES + ## NHOMO 64 + ## NLUMO 20 + ## WRITE_CUBE F + ## &END + &END PRINT &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF + ADDED_MOS 20 20 EPS_SCF 1.0e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 10 + MAX_SCF 10 SCF_GUESS ATOMIC + &MIXING + ALPHA 0.2 + BETA 1.0 + METHOD BROYDEN_MIXING + NBUFFER 8 + &END MIXING + &OT OFF + ENERGY_GAP 0.001 + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF OFF EPS_SCF 1.0E-6 MAX_SCF 1 - &END - &OT OFF - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END OT + &END OUTER_SCF &SMEAR + ELECTRONIC_TEMPERATURE 1000. METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 1000. - &END - &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.2 - BETA 1.0 - NBUFFER 8 - &END - ADDED_MOS 20 20 + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 100 - &END - EIGENVALUES - OCCUPATION_NUMBERS - &END -## &MO_CUBES -## NHOMO 64 -## NLUMO 20 -## WRITE_CUBE F -## &END - &END &END DFT + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - &KIND C - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END + &KIND C + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/C_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/C_8.xyz &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-6-4/c8_broy_elpa.inp b/tests/QS/regtest-gpw-6-4/c8_broy_elpa.inp index 2041268488..5b4e463296 100644 --- a/tests/QS/regtest-gpw-6-4/c8_broy_elpa.inp +++ b/tests/QS/regtest-gpw-6-4/c8_broy_elpa.inp @@ -1,84 +1,85 @@ &GLOBAL - PROJECT c8_broy - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH PREFERRED_DIAG_LIBRARY ELPA + PRINT_LEVEL MEDIUM + PROJECT c8_broy + RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - NGRIDS 4 CUTOFF 40 + NGRIDS 4 &END MGRID + &PRINT + &MO + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 100 + &END EACH + &END MO + ## &MO_CUBES + ## NHOMO 64 + ## NLUMO 20 + ## WRITE_CUBE F + ## &END + &END PRINT &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF + ADDED_MOS 20 20 EPS_SCF 1.0e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 10 + MAX_SCF 10 SCF_GUESS ATOMIC + &MIXING + ALPHA 0.2 + BETA 1.0 + METHOD BROYDEN_MIXING + NBUFFER 8 + &END MIXING + &OT OFF + ENERGY_GAP 0.001 + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF OFF EPS_SCF 1.0E-6 MAX_SCF 1 - &END - &OT OFF - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END OT + &END OUTER_SCF &SMEAR + ELECTRONIC_TEMPERATURE 1000. METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 1000. - &END - &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.2 - BETA 1.0 - NBUFFER 8 - &END - ADDED_MOS 20 20 + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 100 - &END - EIGENVALUES - OCCUPATION_NUMBERS - &END -## &MO_CUBES -## NHOMO 64 -## NLUMO 20 -## WRITE_CUBE F -## &END - &END &END DFT + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - &KIND C - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END + &KIND C + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/C_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/C_8.xyz &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-6-4/c8_broy_gapw.inp b/tests/QS/regtest-gpw-6-4/c8_broy_gapw.inp index 9e35e35bdc..3554329350 100644 --- a/tests/QS/regtest-gpw-6-4/c8_broy_gapw.inp +++ b/tests/QS/regtest-gpw-6-4/c8_broy_gapw.inp @@ -1,83 +1,84 @@ &GLOBAL - PROJECT c8_broy_gapw - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT c8_broy_gapw + RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - NGRIDS 4 CUTOFF 40 + NGRIDS 4 &END MGRID + &PRINT + &MO + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 100 + &END EACH + &END MO + ## &MO_CUBES + ## NHOMO 64 + ## NLUMO 20 + ## WRITE_CUBE F + ## &END + &END PRINT &QS - METHOD GAPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GAPW &END QS &SCF + ADDED_MOS 20 20 EPS_SCF 1.0e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 10 + MAX_SCF 10 SCF_GUESS ATOMIC + &MIXING + ALPHA 0.2 + BETA 1.0 + METHOD BROYDEN_MIXING + NBUFFER 8 + &END MIXING + &OT OFF + ENERGY_GAP 0.001 + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF OFF EPS_SCF 1.0E-6 MAX_SCF 1 - &END - &OT OFF - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END OT + &END OUTER_SCF &SMEAR + ELECTRONIC_TEMPERATURE 1000. METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 1000. - &END - &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.2 - BETA 1.0 - NBUFFER 8 - &END - ADDED_MOS 20 20 + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 100 - &END - EIGENVALUES - OCCUPATION_NUMBERS - &END -## &MO_CUBES -## NHOMO 64 -## NLUMO 20 -## WRITE_CUBE F -## &END - &END &END DFT + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - &KIND C - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END + &KIND C + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/C_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/C_8.xyz &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-6-4/c8_broy_gapw_gop.inp b/tests/QS/regtest-gpw-6-4/c8_broy_gapw_gop.inp index 74e8aa0285..3fa581cee7 100644 --- a/tests/QS/regtest-gpw-6-4/c8_broy_gapw_gop.inp +++ b/tests/QS/regtest-gpw-6-4/c8_broy_gapw_gop.inp @@ -1,89 +1,91 @@ &GLOBAL - PROJECT c8_broy_gapw_gop - PRINT_LEVEL MEDIUM - RUN_TYPE GEO_OPT FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT c8_broy_gapw_gop + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION - &GEO_OPT - MAX_ITER 2 - OPTIMIZER BFGS - &END -&END + &GEO_OPT + MAX_ITER 2 + OPTIMIZER BFGS + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - NGRIDS 4 CUTOFF 40 + NGRIDS 4 &END MGRID + &PRINT + &MO + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 100 + &END EACH + &END MO + ## &MO_CUBES + ## NHOMO 64 + ## NLUMO 20 + ## WRITE_CUBE F + ## &END + &END PRINT &QS - METHOD GAPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GAPW &END QS &SCF + ADDED_MOS 20 20 EPS_SCF 1.0e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS ATOMIC + &MIXING + ALPHA 0.2 + BETA 1.0 + METHOD BROYDEN_MIXING + NBUFFER 8 + &END MIXING + &OT OFF + ENERGY_GAP 0.001 + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF OFF EPS_SCF 1.0E-6 MAX_SCF 1 - &END - &OT OFF - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END OT + &END OUTER_SCF &SMEAR + ELECTRONIC_TEMPERATURE 1000. METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 1000. - &END - &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.2 - BETA 1.0 - NBUFFER 8 - &END - ADDED_MOS 20 20 + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 100 - &END - EIGENVALUES - OCCUPATION_NUMBERS - &END -## &MO_CUBES -## NHOMO 64 -## NLUMO 20 -## WRITE_CUBE F -## &END - &END &END DFT + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - &KIND C - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END + &KIND C + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/C_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/C_8.xyz &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-6-4/c8_broy_gop.inp b/tests/QS/regtest-gpw-6-4/c8_broy_gop.inp index 2caf647ead..35c76d3811 100644 --- a/tests/QS/regtest-gpw-6-4/c8_broy_gop.inp +++ b/tests/QS/regtest-gpw-6-4/c8_broy_gop.inp @@ -1,89 +1,91 @@ &GLOBAL - PROJECT c8_broy_gop - PRINT_LEVEL MEDIUM - RUN_TYPE GEO_OPT FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT c8_broy_gop + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION - &GEO_OPT - MAX_ITER 2 - OPTIMIZER BFGS - &END -&END + &GEO_OPT + MAX_ITER 2 + OPTIMIZER BFGS + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - NGRIDS 4 CUTOFF 40 + NGRIDS 4 &END MGRID + &PRINT + &MO + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 100 + &END EACH + &END MO + ## &MO_CUBES + ## NHOMO 64 + ## NLUMO 20 + ## WRITE_CUBE F + ## &END + &END PRINT &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF + ADDED_MOS 20 20 EPS_SCF 1.0e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS ATOMIC + &MIXING + ALPHA 0.2 + BETA 1.0 + METHOD BROYDEN_MIXING + NBUFFER 8 + &END MIXING + &OT OFF + ENERGY_GAP 0.001 + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF OFF EPS_SCF 1.0E-6 MAX_SCF 1 - &END - &OT OFF - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END OT + &END OUTER_SCF &SMEAR + ELECTRONIC_TEMPERATURE 1000. METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 1000. - &END - &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.2 - BETA 1.0 - NBUFFER 8 - &END - ADDED_MOS 20 20 + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 100 - &END - EIGENVALUES - OCCUPATION_NUMBERS - &END -## &MO_CUBES -## NHOMO 64 -## NLUMO 20 -## WRITE_CUBE F -## &END - &END &END DFT + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - &KIND C - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END + &KIND C + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/C_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/C_8.xyz &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-6-4/c8_kerker_gapw.inp b/tests/QS/regtest-gpw-6-4/c8_kerker_gapw.inp index 6008ee4997..b2560fd193 100644 --- a/tests/QS/regtest-gpw-6-4/c8_kerker_gapw.inp +++ b/tests/QS/regtest-gpw-6-4/c8_kerker_gapw.inp @@ -1,82 +1,83 @@ &GLOBAL - PROJECT c8_kerker_gapw - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT c8_kerker_gapw + RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - NGRIDS 4 CUTOFF 40 + NGRIDS 4 &END MGRID + &PRINT + &MO + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 100 + &END EACH + &END MO + ## &MO_CUBES + ## NHOMO 64 + ## NLUMO 20 + ## WRITE_CUBE F + ## &END + &END PRINT &QS - METHOD GAPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GAPW &END QS &SCF + ADDED_MOS 20 20 EPS_SCF 1.0e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS ATOMIC + &MIXING + ALPHA 0.2 + BETA 1.0 + METHOD KERKER_MIXING + &END MIXING + &OT OFF + ENERGY_GAP 0.001 + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF OFF EPS_SCF 1.0E-6 MAX_SCF 1 - &END - &OT OFF - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END OT + &END OUTER_SCF &SMEAR + ELECTRONIC_TEMPERATURE 1000. METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 1000. - &END - &MIXING - METHOD KERKER_MIXING - ALPHA 0.2 - BETA 1.0 - &END - ADDED_MOS 20 20 + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 100 - &END - EIGENVALUES - OCCUPATION_NUMBERS - &END -## &MO_CUBES -## NHOMO 64 -## NLUMO 20 -## WRITE_CUBE F -## &END - &END &END DFT + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - &KIND C - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END + &KIND C + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/C_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/C_8.xyz &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-7/H2O-meta-mindisp.inp b/tests/QS/regtest-gpw-7/H2O-meta-mindisp.inp index 64fcdc474c..ad61ed0424 100644 --- a/tests/QS/regtest-gpw-7/H2O-meta-mindisp.inp +++ b/tests/QS/regtest-gpw-7/H2O-meta-mindisp.inp @@ -1,3 +1,47 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-meta-mindisp + RUN_TYPE MD +&END GLOBAL + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS T + LAGRANGE T + MIN_DISP 0.01 + NT_HILLS 5 + WW 1.0e-3 + &METAVAR + COLVAR 1 + LAMBDA 0.1 + MASS 10.0 + SCALE 0.02 + &END METAVAR + &METAVAR + COLVAR 2 + LAMBDA 0.1 + MASS 10.0 + SCALE 0.02 + &END METAVAR + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVT + STEPS 20 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON 100.0 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -9,8 +53,8 @@ &QS &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 0.001 + SCF_GUESS ATOMIC &END SCF &XC &XC_FUNCTIONAL Pade @@ -21,10 +65,24 @@ &CELL ABC 5.0 5.0 5.0 &END CELL + &COLVAR + &COORDINATION + ATOMS_FROM 1 + ATOMS_TO 2 3 + R_0 2.3 + &END COORDINATION + &END COLVAR + &COLVAR + &COORDINATION + ATOMS_FROM 2 + ATOMS_TO 3 + R_0 2.3 + &END COORDINATION + &END COLVAR &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -34,61 +92,5 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND - &COLVAR - &COORDINATION - ATOMS_FROM 1 - ATOMS_TO 2 3 - R_0 2.3 - &END COORDINATION - &END COLVAR - &COLVAR - &COORDINATION - ATOMS_FROM 2 - ATOMS_TO 3 - R_0 2.3 - &END COORDINATION - &END COLVAR &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-meta-mindisp - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 20 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 100.0 - MTS 2 - &END NOSE - &END - &END MD - &FREE_ENERGY - &METADYN - DO_HILLS T - LAGRANGE T - MIN_DISP 0.01 - NT_HILLS 5 - WW 1.0e-3 - &METAVAR - LAMBDA 0.1 - MASS 10.0 - SCALE 0.02 - COLVAR 1 - &END METAVAR - &METAVAR - LAMBDA 0.1 - MASS 10.0 - SCALE 0.02 - COLVAR 2 - &END METAVAR - &END METADYN - &END -&END MOTION diff --git a/tests/QS/regtest-gpw-7/H2O-meta-mindisp2.inp b/tests/QS/regtest-gpw-7/H2O-meta-mindisp2.inp index 47205f2eda..ffa4b997d1 100644 --- a/tests/QS/regtest-gpw-7/H2O-meta-mindisp2.inp +++ b/tests/QS/regtest-gpw-7/H2O-meta-mindisp2.inp @@ -1,3 +1,48 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-meta-mindisp + RUN_TYPE MD +&END GLOBAL + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS T + LAGRANGE T + MIN_DISP 0.01 + MIN_NT_HILLS 3 + NT_HILLS 5 + WW 1.0e-3 + &METAVAR + COLVAR 1 + LAMBDA 0.1 + MASS 10.0 + SCALE 0.02 + &END METAVAR + &METAVAR + COLVAR 2 + LAMBDA 0.1 + MASS 10.0 + SCALE 0.02 + &END METAVAR + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVT + STEPS 22 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON 100.0 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -9,8 +54,8 @@ &QS &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 0.001 + SCF_GUESS ATOMIC &END SCF &XC &XC_FUNCTIONAL Pade @@ -21,10 +66,24 @@ &CELL ABC 5.0 5.0 5.0 &END CELL + &COLVAR + &COORDINATION + ATOMS_FROM 1 + ATOMS_TO 2 3 + R_0 2.3 + &END COORDINATION + &END COLVAR + &COLVAR + &COORDINATION + ATOMS_FROM 2 + ATOMS_TO 3 + R_0 2.3 + &END COORDINATION + &END COLVAR &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -34,62 +93,5 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND - &COLVAR - &COORDINATION - ATOMS_FROM 1 - ATOMS_TO 2 3 - R_0 2.3 - &END COORDINATION - &END COLVAR - &COLVAR - &COORDINATION - ATOMS_FROM 2 - ATOMS_TO 3 - R_0 2.3 - &END COORDINATION - &END COLVAR &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-meta-mindisp - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 22 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 100.0 - MTS 2 - &END NOSE - &END - &END MD - &FREE_ENERGY - &METADYN - DO_HILLS T - LAGRANGE T - MIN_DISP 0.01 - NT_HILLS 5 - MIN_NT_HILLS 3 - WW 1.0e-3 - &METAVAR - LAMBDA 0.1 - MASS 10.0 - SCALE 0.02 - COLVAR 1 - &END METAVAR - &METAVAR - LAMBDA 0.1 - MASS 10.0 - SCALE 0.02 - COLVAR 2 - &END METAVAR - &END METADYN - &END -&END MOTION diff --git a/tests/QS/regtest-gpw-7/md-01.inp b/tests/QS/regtest-gpw-7/md-01.inp index b6c465f075..c0cba53809 100644 --- a/tests/QS/regtest-gpw-7/md-01.inp +++ b/tests/QS/regtest-gpw-7/md-01.inp @@ -1,10 +1,11 @@ @SET BASE_NAME md @SET ID 01 &GLOBAL + PRINT_LEVEL LOW PROJECT md-01 RUN_TYPE MD - PRINT_LEVEL LOW &END GLOBAL + @SET DFT BLYP @SET EPS_SCF 5.0E-7 @SET SCF_GUESS ATOMIC @@ -16,4 +17,4 @@ @SET ENSEMBLE NVE @SET STEPS 4 @SET TIMESTEP 0.25 -@include 2h2o_md_qs_motion.inc +@include 2h2o_md_qs_motion.inc \ No newline at end of file diff --git a/tests/QS/regtest-gpw-7/si8_broy_kry.inp b/tests/QS/regtest-gpw-7/si8_broy_kry.inp index 7d8c17b28c..5a0cb3934d 100644 --- a/tests/QS/regtest-gpw-7/si8_broy_kry.inp +++ b/tests/QS/regtest-gpw-7/si8_broy_kry.inp @@ -1,96 +1,89 @@ &GLOBAL - PROJECT si8_broy_kry - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si8_broy_kry + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - NGRIDS 4 CUTOFF 40 + NGRIDS 4 &END MGRID + &PRINT + &MO + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 100 + &END EACH + &END MO + ## &MO_CUBES + ## NHOMO 64 + ## NLUMO 20 + ## WRITE_CUBE F + ## &END + &END PRINT &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF + ADDED_MOS 20 20 CHOLESKY INVERSE EPS_DIIS 1.0e-7 EPS_SCF 1.0e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 8 + MAX_SCF 8 SCF_GUESS MOPAC &DIAGONALIZATION ALGORITHM LANCZOS + EPS_ADAPT 0.0001 MAX_ITER 20 &KRYLOV - NKRYLOV 8 - NBLOCK 1 EPS_KRYLOV 1.E-9 EPS_STD_DIAG 1.1 - &END - EPS_ADAPT 0.0001 - + NBLOCK 1 + NKRYLOV 8 + &END KRYLOV &END DIAGONALIZATION - - &SMEAR - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 300. - &END &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.6 - BETA 1.0 - NBROYDEN 15 - &END - ADDED_MOS 20 20 + ALPHA 0.6 + BETA 1.0 + METHOD BROYDEN_MIXING + NBROYDEN 15 + &END MIXING + &SMEAR + ELECTRONIC_TEMPERATURE 300. + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 100 - &END - EIGENVALUES - OCCUPATION_NUMBERS - &END -## &MO_CUBES -## NHOMO 64 -## NLUMO 20 -## WRITE_CUBE F -## &END - &END &END DFT - + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END - + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/SI_8.xyz &END TOPOLOGY - &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-gpw-7/si8_broy_kry_r.inp b/tests/QS/regtest-gpw-7/si8_broy_kry_r.inp index 8bdb067ad4..f0ff4e5f2c 100644 --- a/tests/QS/regtest-gpw-7/si8_broy_kry_r.inp +++ b/tests/QS/regtest-gpw-7/si8_broy_kry_r.inp @@ -1,100 +1,93 @@ #CPQA DEPENDS si8_broy_kry.inp - &GLOBAL - PROJECT si8_broy_kry - PRINT_LEVEL MEDIUM - RUN_TYPE GEO_OPT FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si8_broy_kry + RUN_TYPE GEO_OPT &END GLOBAL &MOTION - &GEO_OPT - MAX_ITER 2 - OPTIMIZER BFGS - &END -&END + &GEO_OPT + MAX_ITER 2 + OPTIMIZER BFGS + &END GEO_OPT +&END MOTION &FORCE_EVAL METHOD QS &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS - RESTART_FILE_NAME si8_broy_kry-RESTART.wfn + RESTART_FILE_NAME si8_broy_kry-RESTART.wfn &MGRID - NGRIDS 4 CUTOFF 40 + NGRIDS 4 &END MGRID + &PRINT + &MO + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 100 + &END EACH + &END MO + ## &MO_CUBES + ## NHOMO 64 + ## NLUMO 20 + ## WRITE_CUBE F + ## &END + &END PRINT &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF + ADDED_MOS 20 20 CHOLESKY INVERSE EPS_DIIS 1.0e-7 EPS_SCF 1.0e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS RESTART &DIAGONALIZATION ALGORITHM LANCZOS + EPS_ADAPT 0.0001 MAX_ITER 20 - EPS_ADAPT 0.0001 &KRYLOV - NKRYLOV 8 - NBLOCK 1 EPS_KRYLOV 1.E-9 - &END + NBLOCK 1 + NKRYLOV 8 + &END KRYLOV &END DIAGONALIZATION - - &SMEAR - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 300. - &END &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.6 - BETA 1.0 - NBROYDEN 15 - &END - ADDED_MOS 20 20 + ALPHA 0.6 + BETA 1.0 + METHOD BROYDEN_MIXING + NBROYDEN 15 + &END MIXING + &SMEAR + ELECTRONIC_TEMPERATURE 300. + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 100 - &END - EIGENVALUES - OCCUPATION_NUMBERS - &END -## &MO_CUBES -## NHOMO 64 -## NLUMO 20 -## WRITE_CUBE F -## &END - &END &END DFT - &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END - + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/SI_8.xyz &END TOPOLOGY - &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-gpw-7/si8_broy_lsd.inp b/tests/QS/regtest-gpw-7/si8_broy_lsd.inp index c9db0466c3..474fbf90d4 100644 --- a/tests/QS/regtest-gpw-7/si8_broy_lsd.inp +++ b/tests/QS/regtest-gpw-7/si8_broy_lsd.inp @@ -1,86 +1,87 @@ &GLOBAL - PROJECT si8_broy_lsd - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si8_broy_lsd + RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - NGRIDS 4 CUTOFF 40 + NGRIDS 4 &END MGRID + &PRINT + &MO + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 100 + &END EACH + &END MO + ## &MO_CUBES + ## NHOMO 64 + ## NLUMO 20 + ## WRITE_CUBE F + ## &END + &END PRINT &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF + ADDED_MOS 20 20 EPS_DIIS 1.0e-7 EPS_SCF 1.0e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS MOPAC + &MIXING + ALPHA 0.6 + BETA 1.0 + METHOD BROYDEN_MIXING + NBROYDEN 15 + &END MIXING + &OT OFF + ENERGY_GAP 0.001 + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF OFF EPS_SCF 1.0E-6 MAX_SCF 1 - &END - &OT OFF - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END OT + &END OUTER_SCF &SMEAR - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 5000. + ELECTRONIC_TEMPERATURE 5000. FIXED_MAGNETIC_MOMENT 0.0 - &END - &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.6 - BETA 1.0 - NBROYDEN 15 - &END - ADDED_MOS 20 20 + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 100 - &END - EIGENVALUES - OCCUPATION_NUMBERS - &END -## &MO_CUBES -## NHOMO 64 -## NLUMO 20 -## WRITE_CUBE F -## &END - &END &END DFT + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/SI_8.xyz &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-7/si8_pmix_otdiag.inp b/tests/QS/regtest-gpw-7/si8_pmix_otdiag.inp index cdea4db925..b4f43133e1 100644 --- a/tests/QS/regtest-gpw-7/si8_pmix_otdiag.inp +++ b/tests/QS/regtest-gpw-7/si8_pmix_otdiag.inp @@ -1,81 +1,82 @@ &GLOBAL - PROJECT si8_pmix_otdiag - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si8_pmix_otdiag + RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - NGRIDS 4 CUTOFF 40 + NGRIDS 4 &END MGRID + &PRINT + &MO + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 100 + &END EACH + &END MO + ## &MO_CUBES + ## NHOMO 64 + ## NLUMO 20 + ## WRITE_CUBE F + ## &END + &END PRINT &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF + ADDED_MOS 20 20 EPS_DIIS 1.0e-8 EPS_SCF 1.0e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS ATOMIC + &DIAGONALIZATION + ALGORITHM OT + &END DIAGONALIZATION + &MIXING + ALPHA 0.4 + METHOD DIRECT_P_MIXING + &END MIXING &OUTER_SCF OFF EPS_SCF 1.0E-6 MAX_SCF 1 - &END - &DIAGONALIZATION - ALGORITHM OT - &END + &END OUTER_SCF &SMEAR + ELECTRONIC_TEMPERATURE 5000. METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 5000. - &END - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.4 - &END - ADDED_MOS 20 20 + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 100 - &END - EIGENVALUES - OCCUPATION_NUMBERS - &END -## &MO_CUBES -## NHOMO 64 -## NLUMO 20 -## WRITE_CUBE F -## &END - &END &END DFT + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/SI_8.xyz &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-8/bug_ai_moments.inp b/tests/QS/regtest-gpw-8/bug_ai_moments.inp index c13147c406..5ee8050f9b 100644 --- a/tests/QS/regtest-gpw-8/bug_ai_moments.inp +++ b/tests/QS/regtest-gpw-8/bug_ai_moments.inp @@ -1,29 +1,35 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT bug_ai_moments + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD QS &DFT - &PRINT - &MOMENTS - &END - &END &MGRID CUTOFF 100 &END MGRID + &PRINT + &MOMENTS + &END MOMENTS + &END PRINT &QS - EPS_DEFAULT 1.0E-10 + EPS_DEFAULT 1.0E-10 &END QS &SCF - NROW_BLOCK 24 - NCOL_BLOCK 24 - &OUTER_SCF - EPS_SCF 1.0E-0 - MAX_SCF 45 - &END OUTER_SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-0 - MAX_SCF 45 + MAX_SCF 45 + NCOL_BLOCK 24 + NROW_BLOCK 24 + SCF_GUESS ATOMIC &OT PRECONDITIONER FULL_SINGLE_INVERSE - &END + &END OT + &OUTER_SCF + EPS_SCF 1.0E-0 + MAX_SCF 45 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE @@ -32,55 +38,50 @@ &END DFT &SUBSYS &CELL - ABC 8.0 10.0000000 12.0000 + ABC 8.0 10.0000000 12.0000 &END CELL &COORD -Ti -1.937119 5.946676 -8.046348 + Ti -1.937119 5.946676 -8.046348 &END COORD - &KIND Ti - &BASIS - 7 - 2 0 0 4 2 - 0.3894698463070000E+01 0.4838166690390000E+00 0.9369643552699999E-01 - 0.1513588828959000E+01 -0.6663079240080000E+00 -0.2489289155220000E+00 - 0.5967680798360000E+00 -0.7344768524960000E+00 -0.4449705250490000E+00 - 0.2399105905820000E+00 0.4829457892900000E-01 0.2993367099150000E+00 - 2 0 0 1 1 - 0.1062220289090000E+00 0.1000000000000000E+01 - 2 1 1 4 1 - 0.7884569925997000E+01 -0.1090855982550000E+00 - 0.3894698463070000E+01 0.1025068983360000E+00 - 0.1513588828959000E+01 0.5265586973920000E+00 - 0.6064394158930000E+00 0.4655523317300000E+00 - 2 1 1 1 1 - 0.1728385349550000E+00 0.1000000000000000E+01 - 2 2 2 1 1 - 0.5200332967927000E+01 0.1000000000000000E+01 - 2 2 2 1 1 - 0.1565652045536000E+01 0.1000000000000000E+01 - 2 2 2 1 1 - 0.4384980569850000E+00 0.1000000000000000E+01 - # Basis set name: MOD-DZVP-GTH for symbol: TI - # Basis set read from the basis set filename: HFX_BASIS - &END BASIS -POTENTIAL GTH - &POTENTIAL - 4 6 2 - 0.3800000000000000E+00 2 0.8711442180000001E+01 -0.7002867699999999E+00 - 3 - 0.3377707800000000E+00 2 0.2575263860000000E+01 0.3692970650000000E+01 - -0.4767604610000000E+01 - 0.2425313500000000E+00 2 -0.4630541230000000E+01 0.8870875010000001E+01 - -0.1049616087000000E+02 - 0.2433169400000000E+00 1 -0.9406652680000001E+01 - # Potential name: GTH-PBE-Q12 for symbol: TI - # Potential read from the potential filename: POTENTIAL - &END POTENTIAL - &END KIND + &KIND Ti + POTENTIAL GTH + &BASIS + 7 + 2 0 0 4 2 + 0.3894698463070000E+01 0.4838166690390000E+00 0.9369643552699999E-01 + 0.1513588828959000E+01 -0.6663079240080000E+00 -0.2489289155220000E+00 + 0.5967680798360000E+00 -0.7344768524960000E+00 -0.4449705250490000E+00 + 0.2399105905820000E+00 0.4829457892900000E-01 0.2993367099150000E+00 + 2 0 0 1 1 + 0.1062220289090000E+00 0.1000000000000000E+01 + 2 1 1 4 1 + 0.7884569925997000E+01 -0.1090855982550000E+00 + 0.3894698463070000E+01 0.1025068983360000E+00 + 0.1513588828959000E+01 0.5265586973920000E+00 + 0.6064394158930000E+00 0.4655523317300000E+00 + 2 1 1 1 1 + 0.1728385349550000E+00 0.1000000000000000E+01 + 2 2 2 1 1 + 0.5200332967927000E+01 0.1000000000000000E+01 + 2 2 2 1 1 + 0.1565652045536000E+01 0.1000000000000000E+01 + 2 2 2 1 1 + 0.4384980569850000E+00 0.1000000000000000E+01 + # Basis set name: MOD-DZVP-GTH for symbol: TI + # Basis set read from the basis set filename: HFX_BASIS + &END BASIS + &POTENTIAL + 4 6 2 + 0.3800000000000000E+00 2 0.8711442180000001E+01 -0.7002867699999999E+00 + 3 + 0.3377707800000000E+00 2 0.2575263860000000E+01 0.3692970650000000E+01 + -0.4767604610000000E+01 + 0.2425313500000000E+00 2 -0.4630541230000000E+01 0.8870875010000001E+01 + -0.1049616087000000E+02 + 0.2433169400000000E+00 1 -0.9406652680000001E+01 + # Potential name: GTH-PBE-Q12 for symbol: TI + # Potential read from the potential filename: POTENTIAL + &END POTENTIAL + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT bug_ai_moments - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gpw-8/local_energy.inp b/tests/QS/regtest-gpw-8/local_energy.inp index 9f45a09920..108d6938aa 100644 --- a/tests/QS/regtest-gpw-8/local_energy.inp +++ b/tests/QS/regtest-gpw-8/local_energy.inp @@ -1,9 +1,18 @@ +&GLOBAL + PRINT_LEVEL LOW + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &MGRID CUTOFF 300 &END MGRID + &PRINT + &LOCAL_ENERGY_CUBE + &END LOCAL_ENERGY_CUBE + &END PRINT &QS EPS_DEFAULT 1.0E-10 &END QS @@ -13,22 +22,18 @@ MAX_SCF 8 SCF_GUESS ATOMIC &OT ON - PRECONDITIONER FULL_ALL MINIMIZER DIIS - &END + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 8 - &END + EPS_SCF 1.0E-6 + MAX_SCF 8 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &PRINT - &LOCAL_ENERGY_CUBE - &END - &END &END DFT &SUBSYS &CELL @@ -36,12 +41,12 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 &END COORD &KIND H BASIS_SET ORB DZV-GTH-PADE @@ -53,7 +58,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gpw-8/local_stress.inp b/tests/QS/regtest-gpw-8/local_stress.inp index 70b6e985e1..a0e5e89b6c 100644 --- a/tests/QS/regtest-gpw-8/local_stress.inp +++ b/tests/QS/regtest-gpw-8/local_stress.inp @@ -1,72 +1,73 @@ &GLOBAL - PROJECT si8_stress PRINT_LEVEL LOW + PROJECT si8_stress RUN_TYPE ENERGY_FORCE &END GLOBAL + &FORCE_EVAL METHOD QS STRESS_TENSOR ANALYTICAL - &PRINT - &FORCES ON - &END FORCES - &STRESS_TENSOR ON - COMPONENTS - &END STRESS_TENSOR - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID + &PRINT + &LOCAL_ENERGY_CUBE + &END LOCAL_ENERGY_CUBE + &LOCAL_STRESS_CUBE + &END LOCAL_STRESS_CUBE + &END PRINT &QS METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - MAX_SCF 20 - EPS_SCF 1.0e-7 + ADDED_MOS 20 20 EPS_DIIS 1.0e-7 - &OT OFF - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END OT + EPS_SCF 1.0e-7 + MAX_SCF 20 + SCF_GUESS ATOMIC &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.6 - BETA 1.0 - NBROYDEN 15 - &END - ADDED_MOS 20 20 + ALPHA 0.6 + BETA 1.0 + METHOD BROYDEN_MIXING + NBROYDEN 15 + &END MIXING + &OT OFF + ENERGY_GAP 0.001 + PRECONDITIONER FULL_ALL + &END OT &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &LOCAL_ENERGY_CUBE - &END - &LOCAL_STRESS_CUBE - &END - &END &END DFT + &PRINT + &FORCES ON + &END FORCES + &STRESS_TENSOR ON + COMPONENTS + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END &COORD -Si 0.05000 0.05000 0.05000 -Si 1.35715 1.35715 1.35715 -Si 0.00000 2.71429 2.71429 -Si 1.35715 4.07144 4.07144 -Si 2.71429 0.00000 2.71429 -Si 4.07144 1.35715 4.07144 -Si 2.71429 2.71429 0.00000 -Si 4.07144 4.07144 1.35715 - &END + Si 0.05000 0.05000 0.05000 + Si 1.35715 1.35715 1.35715 + Si 0.00000 2.71429 2.71429 + Si 1.35715 4.07144 4.07144 + Si 2.71429 0.00000 2.71429 + Si 4.07144 1.35715 4.07144 + Si 2.71429 2.71429 0.00000 + Si 4.07144 4.07144 1.35715 + &END COORD + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-8/mao_1.inp b/tests/QS/regtest-gpw-8/mao_1.inp index 0594fe11c8..d340fd59f6 100644 --- a/tests/QS/regtest-gpw-8/mao_1.inp +++ b/tests/QS/regtest-gpw-8/mao_1.inp @@ -1,65 +1,66 @@ +&GLOBAL + PRINT_LEVEL LOW + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &MGRID CUTOFF 200 &END MGRID + &PRINT + &MAO_ANALYSIS + ABC_THRESHOLD 1.e-4 + AB_THRESHOLD 1.e-2 + ANALYZE_UNASSIGNED_CHARGE T + EPS_FUNCTION 1.e-6 + EPS_GRAD 1.e-4 + MAX_ITER 10 + NEGLECT_ABC F + PRINT_BASIS F + REFERENCE_BASIS ORBITAL + &END MAO_ANALYSIS + &END PRINT &QS EPS_DEFAULT 1.0E-8 &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-5 + SCF_GUESS ATOMIC &OT ON - PRECONDITIONER FULL_ALL MINIMIZER DIIS - &END + PRECONDITIONER FULL_ALL + &END OT &END SCF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &PRINT - &MAO_ANALYSIS - REFERENCE_BASIS ORBITAL - PRINT_BASIS F - MAX_ITER 10 - EPS_GRAD 1.e-4 - EPS_FUNCTION 1.e-6 - NEGLECT_ABC F - AB_THRESHOLD 1.e-2 - ABC_THRESHOLD 1.e-4 - ANALYZE_UNASSIGNED_CHARGE T - &END - &END &END DFT &SUBSYS &CELL ABC 10.0 10.0 10.0 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 &END COORD &KIND H BASIS_SET ORB DZV-GTH-PADE BASIS_SET MAO TZVDD3DF3PD-GTH-BLYP - POTENTIAL GTH-PADE-q1 MAO 1 + POTENTIAL GTH-PADE-q1 &END KIND &KIND O BASIS_SET ORB DZVP-GTH-PADE BASIS_SET MAO TZVDD3DF3PD-GTH-BLYP - POTENTIAL GTH-PADE-q6 MAO 4 + POTENTIAL GTH-PADE-q6 &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gpw-8/mao_2.inp b/tests/QS/regtest-gpw-8/mao_2.inp index 0cb891de66..ff0d500ad5 100644 --- a/tests/QS/regtest-gpw-8/mao_2.inp +++ b/tests/QS/regtest-gpw-8/mao_2.inp @@ -1,65 +1,66 @@ +&GLOBAL + PRINT_LEVEL LOW + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &MGRID CUTOFF 200 &END MGRID + &PRINT + &MAO_ANALYSIS + ABC_THRESHOLD 1.e-4 + AB_THRESHOLD 1.e-2 + ANALYZE_UNASSIGNED_CHARGE T + EPS_FUNCTION 1.e-6 + EPS_GRAD 1.e-4 + MAX_ITER 0 + NEGLECT_ABC F + PRINT_BASIS F + REFERENCE_BASIS PRIMITIVE + &END MAO_ANALYSIS + &END PRINT &QS EPS_DEFAULT 1.0E-8 &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-5 + SCF_GUESS ATOMIC &OT ON - PRECONDITIONER FULL_ALL MINIMIZER DIIS - &END + PRECONDITIONER FULL_ALL + &END OT &END SCF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &PRINT - &MAO_ANALYSIS - REFERENCE_BASIS PRIMITIVE - PRINT_BASIS F - MAX_ITER 0 - EPS_GRAD 1.e-4 - EPS_FUNCTION 1.e-6 - NEGLECT_ABC F - AB_THRESHOLD 1.e-2 - ABC_THRESHOLD 1.e-4 - ANALYZE_UNASSIGNED_CHARGE T - &END - &END &END DFT &SUBSYS &CELL ABC 10.0 10.0 10.0 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 &END COORD &KIND H BASIS_SET ORB DZV-GTH-PADE BASIS_SET MAO TZVDD3DF3PD-GTH-BLYP - POTENTIAL GTH-PADE-q1 MAO 1 + POTENTIAL GTH-PADE-q1 &END KIND &KIND O BASIS_SET ORB DZVP-GTH-PADE BASIS_SET MAO TZVDD3DF3PD-GTH-BLYP - POTENTIAL GTH-PADE-q6 MAO 4 + POTENTIAL GTH-PADE-q6 &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gpw-8/mao_3.inp b/tests/QS/regtest-gpw-8/mao_3.inp index 2bb0809def..6a6d8a57cc 100644 --- a/tests/QS/regtest-gpw-8/mao_3.inp +++ b/tests/QS/regtest-gpw-8/mao_3.inp @@ -1,65 +1,66 @@ +&GLOBAL + PRINT_LEVEL LOW + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &MGRID CUTOFF 200 &END MGRID + &PRINT + &MAO_ANALYSIS + ABC_THRESHOLD 1.e-4 + AB_THRESHOLD 1.e-2 + ANALYZE_UNASSIGNED_CHARGE T + EPS_FUNCTION 1.e-6 + EPS_GRAD 1.e-4 + MAX_ITER 10 + NEGLECT_ABC F + PRINT_BASIS F + REFERENCE_BASIS EXTERNAL + &END MAO_ANALYSIS + &END PRINT &QS EPS_DEFAULT 1.0E-8 &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-5 + SCF_GUESS ATOMIC &OT ON - PRECONDITIONER FULL_ALL MINIMIZER DIIS - &END + PRECONDITIONER FULL_ALL + &END OT &END SCF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &PRINT - &MAO_ANALYSIS - REFERENCE_BASIS EXTERNAL - PRINT_BASIS F - MAX_ITER 10 - EPS_GRAD 1.e-4 - EPS_FUNCTION 1.e-6 - NEGLECT_ABC F - AB_THRESHOLD 1.e-2 - ABC_THRESHOLD 1.e-4 - ANALYZE_UNASSIGNED_CHARGE T - &END - &END &END DFT &SUBSYS &CELL ABC 10.0 10.0 10.0 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 &END COORD &KIND H BASIS_SET ORB DZV-GTH-PADE BASIS_SET MAO TZVDD3DF3PD-GTH-BLYP - POTENTIAL GTH-PADE-q1 MAO 1 + POTENTIAL GTH-PADE-q1 &END KIND &KIND O BASIS_SET ORB DZVP-GTH-PADE BASIS_SET MAO TZVDD3DF3PD-GTH-BLYP - POTENTIAL GTH-PADE-q6 MAO 4 + POTENTIAL GTH-PADE-q6 &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gpw-8/mao_4.inp b/tests/QS/regtest-gpw-8/mao_4.inp index 6b1d79149d..b348e68962 100644 --- a/tests/QS/regtest-gpw-8/mao_4.inp +++ b/tests/QS/regtest-gpw-8/mao_4.inp @@ -1,64 +1,65 @@ +&GLOBAL + PRINT_LEVEL LOW + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - LSD CHARGE 1 + LSD &MGRID CUTOFF 200 &END MGRID + &PRINT + &MAO_ANALYSIS + ABC_THRESHOLD 1.e-4 + AB_THRESHOLD 1.e-2 + ANALYZE_UNASSIGNED_CHARGE T + EPS_FUNCTION 1.e-6 + EPS_GRAD 1.e-4 + MAX_ITER 10 + NEGLECT_ABC F + PRINT_BASIS F + REFERENCE_BASIS EXTERNAL + &END MAO_ANALYSIS + &END PRINT &QS EPS_DEFAULT 1.0E-10 &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-5 + SCF_GUESS ATOMIC &OT ON - PRECONDITIONER FULL_ALL MINIMIZER DIIS - &END + PRECONDITIONER FULL_ALL + &END OT &END SCF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &PRINT - &MAO_ANALYSIS - REFERENCE_BASIS EXTERNAL - PRINT_BASIS F - MAX_ITER 10 - EPS_GRAD 1.e-4 - EPS_FUNCTION 1.e-6 - NEGLECT_ABC F - AB_THRESHOLD 1.e-2 - ABC_THRESHOLD 1.e-4 - ANALYZE_UNASSIGNED_CHARGE T - &END - &END &END DFT &SUBSYS &CELL ABC 10.0 10.0 10.0 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 &END COORD &KIND H BASIS_SET ORB DZV-GTH-PADE BASIS_SET MAO TZVDD3DF3PD-GTH-BLYP - POTENTIAL GTH-PADE-q1 MAO 1 + POTENTIAL GTH-PADE-q1 &END KIND &KIND O BASIS_SET ORB DZVP-GTH-PADE BASIS_SET MAO TZVDD3DF3PD-GTH-BLYP - POTENTIAL GTH-PADE-q6 MAO 4 + POTENTIAL GTH-PADE-q6 &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gpw-8/mao_5.inp b/tests/QS/regtest-gpw-8/mao_5.inp index ebbf27f774..65561da01e 100644 --- a/tests/QS/regtest-gpw-8/mao_5.inp +++ b/tests/QS/regtest-gpw-8/mao_5.inp @@ -1,62 +1,63 @@ +&GLOBAL + PRINT_LEVEL LOW + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &MGRID CUTOFF 200 &END MGRID + &PRINT + &MAO_ANALYSIS + ABC_THRESHOLD 1.e-4 + AB_THRESHOLD 1.e-2 + ANALYZE_UNASSIGNED_CHARGE F + EPS_FUNCTION 1.e-6 + EPS_GRAD 1.e-4 + MAX_ITER 0 + NEGLECT_ABC T + PRINT_BASIS F + REFERENCE_BASIS EXTERNAL + &END MAO_ANALYSIS + &END PRINT &QS EPS_DEFAULT 1.0E-10 &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-5 + SCF_GUESS ATOMIC &OT ON - PRECONDITIONER FULL_ALL MINIMIZER DIIS - &END + PRECONDITIONER FULL_ALL + &END OT &END SCF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &PRINT - &MAO_ANALYSIS - REFERENCE_BASIS EXTERNAL - PRINT_BASIS F - MAX_ITER 0 - EPS_GRAD 1.e-4 - EPS_FUNCTION 1.e-6 - NEGLECT_ABC T - AB_THRESHOLD 1.e-2 - ABC_THRESHOLD 1.e-4 - ANALYZE_UNASSIGNED_CHARGE F - &END - &END &END DFT &SUBSYS &CELL ABC 10.0 10.0 10.0 &END CELL &COORD - H 0.000000 -0.757136 0.520545 - O 0.000000 0.000000 -0.065587 - H 0.000000 0.757136 0.520545 + H 0.000000 -0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET ORB DZV-GTH-PADE BASIS_SET MAO TZVDD3DF3PD-GTH-BLYP - POTENTIAL GTH-PADE-q1 MAO 1 + POTENTIAL GTH-PADE-q1 &END KIND &KIND O BASIS_SET ORB DZVP-GTH-PADE BASIS_SET MAO TZVDD3DF3PD-GTH-BLYP - POTENTIAL GTH-PADE-q6 MAO 4 + POTENTIAL GTH-PADE-q6 &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gpw-8/si8_broy_ch.inp b/tests/QS/regtest-gpw-8/si8_broy_ch.inp index 81bfc6231f..89952c1554 100644 --- a/tests/QS/regtest-gpw-8/si8_broy_ch.inp +++ b/tests/QS/regtest-gpw-8/si8_broy_ch.inp @@ -1,84 +1,85 @@ &GLOBAL - PROJECT si8_broy - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si8_broy + RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS CHARGE -1 + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - NGRIDS 4 CUTOFF 40 + NGRIDS 4 &END MGRID + &PRINT + &MO + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 100 + &END EACH + &END MO + ## &MO_CUBES + ## NHOMO 64 + ## NLUMO 20 + ## WRITE_CUBE F + ## &END + &END PRINT &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF - SCF_GUESS MOPAC - MAX_SCF 50 - EPS_SCF 1.0e-7 + ADDED_MOS 20 20 EPS_DIIS 1.0e-7 + EPS_SCF 1.0e-7 + MAX_SCF 50 + SCF_GUESS MOPAC + &MIXING + ALPHA 0.6 + BETA 1.0 + METHOD BROYDEN_MIXING + NBROYDEN 15 + &END MIXING + &OT OFF + ENERGY_GAP 0.001 + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF OFF EPS_SCF 1.0E-6 MAX_SCF 1 - &END - &OT OFF - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END OT + &END OUTER_SCF &SMEAR + ELECTRONIC_TEMPERATURE 5000. METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 5000. - &END - &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.6 - BETA 1.0 - NBROYDEN 15 - &END - ADDED_MOS 20 20 + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 100 - &END - EIGENVALUES - OCCUPATION_NUMBERS - &END -## &MO_CUBES -## NHOMO 64 -## NLUMO 20 -## WRITE_CUBE F -## &END - &END &END DFT + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/SI_8.xyz &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-8/si8_broy_dav_md.inp b/tests/QS/regtest-gpw-8/si8_broy_dav_md.inp index 75e60e882c..21ccd28fef 100644 --- a/tests/QS/regtest-gpw-8/si8_broy_dav_md.inp +++ b/tests/QS/regtest-gpw-8/si8_broy_dav_md.inp @@ -1,29 +1,49 @@ &GLOBAL - PROJECT si8_broy_dav_md - PRINT_LEVEL MEDIUM - RUN_TYPE MD FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si8_broy_dav_md + RUN_TYPE MD &END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - NGRIDS 4 CUTOFF 40 + NGRIDS 4 &END MGRID + &PRINT + &MO + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 100 + &END EACH + &END MO + ## &MO_CUBES + ## NHOMO 64 + ## NLUMO 20 + ## WRITE_CUBE F + ## &END + &END PRINT &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF + ADDED_MOS 20 CHOLESKY INVERSE EPS_SCF 1.0e-5 IGNORE_CONVERGENCE_FAILURE @@ -31,76 +51,49 @@ SCF_GUESS ATOMIC &DIAGONALIZATION ALGORITHM DAVIDSON - MAX_ITER 1 EPS_ITER 1.e-5 + MAX_ITER 1 &DAVIDSON - ENERGY_GAP 0.02 - NEW_PREC_EACH 20 -# FIRST_PREC 2 - PRECONDITIONER FULL_ALL - CONV_MOS_PERCENT 0.5 - SPARSE_MOS .FALSE. - &END + CONV_MOS_PERCENT 0.5 + ENERGY_GAP 0.02 + NEW_PREC_EACH 20 + # FIRST_PREC 2 + PRECONDITIONER FULL_ALL + SPARSE_MOS .FALSE. + &END DAVIDSON &END DIAGONALIZATION - - &SMEAR - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 300. - &END &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.2 - BETA 1.0 - NBROYDEN 15 - &END - ADDED_MOS 20 + ALPHA 0.2 + BETA 1.0 + METHOD BROYDEN_MIXING + NBROYDEN 15 + &END MIXING + &SMEAR + ELECTRONIC_TEMPERATURE 300. + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 100 - &END - EIGENVALUES - OCCUPATION_NUMBERS - &END -## &MO_CUBES -## NHOMO 64 -## NLUMO 20 -## WRITE_CUBE F -## &END - &END &END DFT - + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END - + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/SI_8.xyz &END TOPOLOGY - &END SUBSYS &END FORCE_EVAL - -&MOTION - &MD - ENSEMBLE NVE - STEPS 1 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &END -&END - - diff --git a/tests/QS/regtest-gpw-8/si8_broy_dav_t300.inp b/tests/QS/regtest-gpw-8/si8_broy_dav_t300.inp index f3cab0f580..71d9df90ae 100644 --- a/tests/QS/regtest-gpw-8/si8_broy_dav_t300.inp +++ b/tests/QS/regtest-gpw-8/si8_broy_dav_t300.inp @@ -1,96 +1,89 @@ &GLOBAL - PROJECT si8_broy_dav - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si8_broy_dav + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - NGRIDS 4 CUTOFF 40 + NGRIDS 4 &END MGRID + &PRINT + &MO + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 100 + &END EACH + &END MO + ## &MO_CUBES + ## NHOMO 64 + ## NLUMO 20 + ## WRITE_CUBE F + ## &END + &END PRINT &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF + ADDED_MOS 20 20 CHOLESKY INVERSE EPS_SCF 1.0e-5 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS ATOMIC &DIAGONALIZATION ALGORITHM DAVIDSON - MAX_ITER 4 EPS_ITER 1.e-6 + MAX_ITER 4 &DAVIDSON - ENERGY_GAP 0.02 - NEW_PREC_EACH 20 - FIRST_PREC 2 - CONV_MOS_PERCENT 0.5 + CONV_MOS_PERCENT 0.5 + ENERGY_GAP 0.02 + FIRST_PREC 2 + NEW_PREC_EACH 20 SPARSE_MOS .FALSE. - - &END + &END DAVIDSON &END DIAGONALIZATION - - &SMEAR - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 300. - &END &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.6 - BETA 1.0 - NBROYDEN 15 - &END - ADDED_MOS 20 20 + ALPHA 0.6 + BETA 1.0 + METHOD BROYDEN_MIXING + NBROYDEN 15 + &END MIXING + &SMEAR + ELECTRONIC_TEMPERATURE 300. + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 100 - &END - EIGENVALUES - OCCUPATION_NUMBERS - &END -## &MO_CUBES -## NHOMO 64 -## NLUMO 20 -## WRITE_CUBE F -## &END - &END &END DFT - + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END - + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/SI_8.xyz &END TOPOLOGY - &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-gpw-8/si8_broy_dav_t300_lsd.inp b/tests/QS/regtest-gpw-8/si8_broy_dav_t300_lsd.inp index 0783e19e23..c0e11de339 100644 --- a/tests/QS/regtest-gpw-8/si8_broy_dav_t300_lsd.inp +++ b/tests/QS/regtest-gpw-8/si8_broy_dav_t300_lsd.inp @@ -1,95 +1,89 @@ &GLOBAL - PROJECT si8_broy_dav_t300_lsd - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si8_broy_dav_t300_lsd + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - NGRIDS 4 CUTOFF 40 + NGRIDS 4 &END MGRID + &PRINT + &MO + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 100 + &END EACH + &END MO + ## &MO_CUBES + ## NHOMO 64 + ## NLUMO 20 + ## WRITE_CUBE F + ## &END + &END PRINT &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF + ADDED_MOS 20 20 CHOLESKY INVERSE EPS_SCF 1.0e-5 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS ATOMIC &DIAGONALIZATION ALGORITHM DAVIDSON - MAX_ITER 1 EPS_ITER 1.e-6 + MAX_ITER 1 &DAVIDSON - ENERGY_GAP 0.2 - NEW_PREC_EACH 20 - FIRST_PREC 2 - CONV_MOS_PERCENT 0.5 - &END + CONV_MOS_PERCENT 0.5 + ENERGY_GAP 0.2 + FIRST_PREC 2 + NEW_PREC_EACH 20 + &END DAVIDSON &END DIAGONALIZATION - - &SMEAR - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 300. - &END &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.6 - BETA 1.0 - NBROYDEN 15 - &END - ADDED_MOS 20 20 + ALPHA 0.6 + BETA 1.0 + METHOD BROYDEN_MIXING + NBROYDEN 15 + &END MIXING + &SMEAR + ELECTRONIC_TEMPERATURE 300. + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 100 - &END - EIGENVALUES - OCCUPATION_NUMBERS - &END -## &MO_CUBES -## NHOMO 64 -## NLUMO 20 -## WRITE_CUBE F -## &END - &END &END DFT - + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END - + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/SI_8.xyz &END TOPOLOGY - &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-gpw-8/si8_broy_dav_t300_r.inp b/tests/QS/regtest-gpw-8/si8_broy_dav_t300_r.inp index f8d11d8f13..0a6dfe6a5f 100644 --- a/tests/QS/regtest-gpw-8/si8_broy_dav_t300_r.inp +++ b/tests/QS/regtest-gpw-8/si8_broy_dav_t300_r.inp @@ -1,95 +1,89 @@ #CPQA DEPENDS si8_broy_dav_t300.inp &GLOBAL - PROJECT si8_broy_dav_t300_r - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si8_broy_dav_t300_r + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS RESTART_FILE_NAME ./si8_broy_dav-RESTART.wfn &MGRID - NGRIDS 4 CUTOFF 40 + NGRIDS 4 &END MGRID + &PRINT + &MO + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 100 + &END EACH + &END MO + ## &MO_CUBES + ## NHOMO 64 + ## NLUMO 20 + ## WRITE_CUBE F + ## &END + &END PRINT &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF - SCF_GUESS RESTART - MAX_SCF 20 - EPS_SCF 1.0e-5 + ADDED_MOS 20 20 CHOLESKY INVERSE + EPS_SCF 1.0e-5 + MAX_SCF 20 + SCF_GUESS RESTART &DIAGONALIZATION ALGORITHM DAVIDSON - MAX_ITER 5 EPS_ITER 1.e-6 + MAX_ITER 5 &DAVIDSON - ENERGY_GAP 0.02 - NEW_PREC_EACH 20 - FIRST_PREC 2 - CONV_MOS_PERCENT 0.5 - &END + CONV_MOS_PERCENT 0.5 + ENERGY_GAP 0.02 + FIRST_PREC 2 + NEW_PREC_EACH 20 + &END DAVIDSON &END DIAGONALIZATION - - &SMEAR - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 300. - &END &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.6 - BETA 1.0 - NBROYDEN 15 - &END - ADDED_MOS 20 20 + ALPHA 0.6 + BETA 1.0 + METHOD BROYDEN_MIXING + NBROYDEN 15 + &END MIXING + &SMEAR + ELECTRONIC_TEMPERATURE 300. + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 100 - &END - EIGENVALUES - OCCUPATION_NUMBERS - &END -## &MO_CUBES -## NHOMO 64 -## NLUMO 20 -## WRITE_CUBE F -## &END - &END &END DFT - + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END - + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/SI_8.xyz &END TOPOLOGY - &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-gpw-8/si8_broy_dav_t5000_r.inp b/tests/QS/regtest-gpw-8/si8_broy_dav_t5000_r.inp index c8b14cbb30..1e48381bd5 100644 --- a/tests/QS/regtest-gpw-8/si8_broy_dav_t5000_r.inp +++ b/tests/QS/regtest-gpw-8/si8_broy_dav_t5000_r.inp @@ -1,31 +1,42 @@ #CPQA DEPENDS si8_broy_dav_t300.inp &GLOBAL - PROJECT si8_broy_dav_t5000_r - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si8_broy_dav_t5000_r + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS RESTART_FILE_NAME ./si8_broy_dav-RESTART.wfn &MGRID - NGRIDS 4 CUTOFF 40 + NGRIDS 4 &END MGRID + &PRINT + &MO + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 100 + &END EACH + &END MO + ## &MO_CUBES + ## NHOMO 64 + ## NLUMO 20 + ## WRITE_CUBE F + ## &END + &END PRINT &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF + ADDED_MOS 20 20 CHOLESKY INVERSE EPS_SCF 1.0e-6 IGNORE_CONVERGENCE_FAILURE @@ -33,64 +44,47 @@ SCF_GUESS RESTART &DIAGONALIZATION ALGORITHM DAVIDSON - MAX_ITER 20 EPS_ITER 1.e-6 + MAX_ITER 20 &DAVIDSON - ENERGY_GAP 0.02 - NEW_PREC_EACH 20 - FIRST_PREC 2 - CONV_MOS_PERCENT 0.5 - &END + CONV_MOS_PERCENT 0.5 + ENERGY_GAP 0.02 + FIRST_PREC 2 + NEW_PREC_EACH 20 + &END DAVIDSON &END DIAGONALIZATION - - &SMEAR - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 5000. - &END &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.6 - BETA 1.0 - NBROYDEN 15 - &END - ADDED_MOS 20 20 + ALPHA 0.6 + BETA 1.0 + METHOD BROYDEN_MIXING + NBROYDEN 15 + &END MIXING + &SMEAR + ELECTRONIC_TEMPERATURE 5000. + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 100 - &END - EIGENVALUES - OCCUPATION_NUMBERS - &END -## &MO_CUBES -## NHOMO 64 -## NLUMO 20 -## WRITE_CUBE F -## &END - &END &END DFT - + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END - + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/SI_8.xyz &END TOPOLOGY - &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-gpw-8/si8_broy_davsparse_md.inp b/tests/QS/regtest-gpw-8/si8_broy_davsparse_md.inp index f66432efce..00f7719dfe 100644 --- a/tests/QS/regtest-gpw-8/si8_broy_davsparse_md.inp +++ b/tests/QS/regtest-gpw-8/si8_broy_davsparse_md.inp @@ -1,29 +1,49 @@ &GLOBAL - PROJECT si8_broy_davsparse_md - PRINT_LEVEL MEDIUM - RUN_TYPE MD FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si8_broy_davsparse_md + RUN_TYPE MD &END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - NGRIDS 4 CUTOFF 40 + NGRIDS 4 &END MGRID + &PRINT + &MO + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 100 + &END EACH + &END MO + ## &MO_CUBES + ## NHOMO 64 + ## NLUMO 20 + ## WRITE_CUBE F + ## &END + &END PRINT &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF + ADDED_MOS 20 CHOLESKY INVERSE EPS_SCF 1.0e-5 IGNORE_CONVERGENCE_FAILURE @@ -31,76 +51,49 @@ SCF_GUESS ATOMIC &DIAGONALIZATION ALGORITHM DAVIDSON - MAX_ITER 1 EPS_ITER 1.e-4 + MAX_ITER 1 &DAVIDSON - ENERGY_GAP 0.2 - NEW_PREC_EACH 20 -# FIRST_PREC 2 - PRECONDITIONER FULL_ALL - CONV_MOS_PERCENT 0.8 - SPARSE_MOS .TRUE. - &END + CONV_MOS_PERCENT 0.8 + ENERGY_GAP 0.2 + NEW_PREC_EACH 20 + # FIRST_PREC 2 + PRECONDITIONER FULL_ALL + SPARSE_MOS .TRUE. + &END DAVIDSON &END DIAGONALIZATION - - &SMEAR - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 300. - &END &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.6 - BETA 1.0 - NBROYDEN 15 - &END - ADDED_MOS 20 + ALPHA 0.6 + BETA 1.0 + METHOD BROYDEN_MIXING + NBROYDEN 15 + &END MIXING + &SMEAR + ELECTRONIC_TEMPERATURE 300. + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 100 - &END - EIGENVALUES - OCCUPATION_NUMBERS - &END -## &MO_CUBES -## NHOMO 64 -## NLUMO 20 -## WRITE_CUBE F -## &END - &END &END DFT - + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END - + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/SI_8.xyz &END TOPOLOGY - &END SUBSYS &END FORCE_EVAL - -&MOTION - &MD - ENSEMBLE NVE - STEPS 1 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &END -&END - - diff --git a/tests/QS/regtest-gpw-8/si8_broy_std_md.inp b/tests/QS/regtest-gpw-8/si8_broy_std_md.inp index 7b82ef970e..8f4b6f3724 100644 --- a/tests/QS/regtest-gpw-8/si8_broy_std_md.inp +++ b/tests/QS/regtest-gpw-8/si8_broy_std_md.inp @@ -1,29 +1,49 @@ &GLOBAL - PROJECT si8_broy_std_md - PRINT_LEVEL MEDIUM - RUN_TYPE MD FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si8_broy_std_md + RUN_TYPE MD &END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - NGRIDS 4 CUTOFF 40 + NGRIDS 4 &END MGRID + &PRINT + &MO + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 100 + &END EACH + &END MO + ## &MO_CUBES + ## NHOMO 64 + ## NLUMO 20 + ## WRITE_CUBE F + ## &END + &END PRINT &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF + ADDED_MOS 20 20 CHOLESKY INVERSE EPS_SCF 1.0e-5 IGNORE_CONVERGENCE_FAILURE @@ -31,64 +51,38 @@ SCF_GUESS ATOMIC &DIAGONALIZATION &END DIAGONALIZATION - &SMEAR - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 300. - &END &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.6 - BETA 1.0 - NBROYDEN 15 - &END - ADDED_MOS 20 20 + ALPHA 0.6 + BETA 1.0 + METHOD BROYDEN_MIXING + NBROYDEN 15 + &END MIXING + &SMEAR + ELECTRONIC_TEMPERATURE 300. + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 100 - &END - EIGENVALUES - OCCUPATION_NUMBERS - &END -## &MO_CUBES -## NHOMO 64 -## NLUMO 20 -## WRITE_CUBE F -## &END - &END &END DFT - + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 + ABC 5.42858871335 5.42858871335 5.42858871335 &END CELL - - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END - + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/SI_8.xyz &END TOPOLOGY - &END SUBSYS &END FORCE_EVAL - -&MOTION - &MD - ENSEMBLE NVE - STEPS 1 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &END -&END - - diff --git a/tests/QS/regtest-gpw-8/si8_broy_stm.inp b/tests/QS/regtest-gpw-8/si8_broy_stm.inp index 238ca4749b..256df52092 100644 --- a/tests/QS/regtest-gpw-8/si8_broy_stm.inp +++ b/tests/QS/regtest-gpw-8/si8_broy_stm.inp @@ -1,74 +1,75 @@ &GLOBAL - PROJECT si8_broy_stm - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si8_broy_stm + RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - NGRIDS 4 CUTOFF 100 + NGRIDS 4 &END MGRID + &PRINT + # &MO + # &EACH + # QS_SCF 100 + # &END + # EIGENVALUES + # OCCUPATION_NUMBERS + # &END + &STM + BIAS [eV] -1.0 -0.5 -0.3 -0.2 -0.1 -0.05 + TH_TORB S + &END STM + &END PRINT &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF + ADDED_MOS 20 20 EPS_SCF 1.0e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS ATOMIC - &SMEAR - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 300. - &END &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.2 - BETA 1.5 - NBROYDEN 8 - &END - ADDED_MOS 20 20 + ALPHA 0.2 + BETA 1.5 + METHOD BROYDEN_MIXING + NBROYDEN 8 + &END MIXING + &SMEAR + ELECTRONIC_TEMPERATURE 300. + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT -# &MO -# &EACH -# QS_SCF 100 -# &END -# EIGENVALUES -# OCCUPATION_NUMBERS -# &END - &STM - BIAS [eV] -1.0 -0.5 -0.3 -0.2 -0.1 -0.05 - TH_TORB S - &END - &END &END DFT + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 15.42858871335 + ABC 5.42858871335 5.42858871335 15.42858871335 &END CELL - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/SI_8.xyz &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-8/si8_broy_wc.inp b/tests/QS/regtest-gpw-8/si8_broy_wc.inp index 2d4fdea8d9..276e1d524c 100644 --- a/tests/QS/regtest-gpw-8/si8_broy_wc.inp +++ b/tests/QS/regtest-gpw-8/si8_broy_wc.inp @@ -1,71 +1,72 @@ &GLOBAL - PROJECT si8_broy_wc - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si8_broy_wc + RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS + &LOCALIZE + EPS_LOCALIZATION 1.0E-10 + METHOD L1SD + &PRINT + &WANNIER_CENTERS + &END WANNIER_CENTERS + &END PRINT + &END LOCALIZE &MGRID - NGRIDS 4 CUTOFF 100 + NGRIDS 4 &END MGRID + &PRINT + &END PRINT &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF + ADDED_MOS 20 20 EPS_SCF 1.0e-7 IGNORE_CONVERGENCE_FAILURE MAX_SCF 5 SCF_GUESS ATOMIC - &SMEAR - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 300. - &END &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.2 - BETA 1.5 - NBROYDEN 8 - &END - ADDED_MOS 20 20 + ALPHA 0.2 + BETA 1.5 + METHOD BROYDEN_MIXING + NBROYDEN 8 + &END MIXING + &SMEAR + ELECTRONIC_TEMPERATURE 300. + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &LOCALIZE - METHOD L1SD - EPS_LOCALIZATION 1.0E-10 - &PRINT - &WANNIER_CENTERS - &END - &END - &END - &PRINT - &END &END DFT + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 15.42858871335 + ABC 5.42858871335 5.42858871335 15.42858871335 &END CELL - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/SI_8.xyz &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-8/si8_broy_wc_crazy.inp b/tests/QS/regtest-gpw-8/si8_broy_wc_crazy.inp index 805d9ea21c..ef97629287 100644 --- a/tests/QS/regtest-gpw-8/si8_broy_wc_crazy.inp +++ b/tests/QS/regtest-gpw-8/si8_broy_wc_crazy.inp @@ -1,26 +1,34 @@ &GLOBAL - PROJECT si8_broy_wc_crazy - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si8_broy_wc_crazy + RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS + &LOCALIZE + EPS_LOCALIZATION 1.0E-10 + METHOD CRAZY + ## ENERGY_RANGE [eV] -10. -1. + &PRINT + &WANNIER_CENTERS + &END WANNIER_CENTERS + &END PRINT + &END LOCALIZE &MGRID - NGRIDS 4 CUTOFF 100 + NGRIDS 4 &END MGRID + &PRINT + &END PRINT &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF ADDED_MOS 20 20 @@ -28,45 +36,38 @@ IGNORE_CONVERGENCE_FAILURE MAX_SCF 5 SCF_GUESS ATOMIC - &SMEAR - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 300. - &END &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.2 - BETA 1.5 - NBROYDEN 8 - &END + ALPHA 0.2 + BETA 1.5 + METHOD BROYDEN_MIXING + NBROYDEN 8 + &END MIXING + &SMEAR + ELECTRONIC_TEMPERATURE 300. + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &LOCALIZE - METHOD CRAZY - EPS_LOCALIZATION 1.0E-10 -## ENERGY_RANGE [eV] -10. -1. - &PRINT - &WANNIER_CENTERS - &END - &END - &END - &PRINT - &END &END DFT + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 15.42858871335 + ABC 5.42858871335 5.42858871335 15.42858871335 &END CELL - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/SI_8.xyz &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-8/si8_broy_wc_crazy_ene.inp b/tests/QS/regtest-gpw-8/si8_broy_wc_crazy_ene.inp index 02ddf90dab..c61de86ee0 100644 --- a/tests/QS/regtest-gpw-8/si8_broy_wc_crazy_ene.inp +++ b/tests/QS/regtest-gpw-8/si8_broy_wc_crazy_ene.inp @@ -1,72 +1,73 @@ &GLOBAL - PROJECT si8_broy_wc_crazy_ene - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si8_broy_wc_crazy_ene + RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS + &LOCALIZE + ENERGY_RANGE -12.6 -2.062 + EPS_LOCALIZATION 1.0E-10 + METHOD CRAZY + &PRINT + &WANNIER_CENTERS + &END WANNIER_CENTERS + &END PRINT + &END LOCALIZE &MGRID - NGRIDS 4 CUTOFF 100 + NGRIDS 4 &END MGRID + &PRINT + &END PRINT &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS &SCF + ADDED_MOS 20 20 EPS_SCF 1.0e-7 IGNORE_CONVERGENCE_FAILURE MAX_SCF 5 SCF_GUESS ATOMIC - &SMEAR - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 300. - &END &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.2 - BETA 1.5 - NBROYDEN 8 - &END - ADDED_MOS 20 20 + ALPHA 0.2 + BETA 1.5 + METHOD BROYDEN_MIXING + NBROYDEN 8 + &END MIXING + &SMEAR + ELECTRONIC_TEMPERATURE 300. + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &LOCALIZE - METHOD CRAZY - EPS_LOCALIZATION 1.0E-10 - ENERGY_RANGE -12.6 -2.062 - &PRINT - &WANNIER_CENTERS - &END - &END - &END - &PRINT - &END &END DFT + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 15.42858871335 + ABC 5.42858871335 5.42858871335 15.42858871335 &END CELL - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/SI_8.xyz &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-9/C2H4_GRRM.inp b/tests/QS/regtest-gpw-9/C2H4_GRRM.inp index 6080bdd321..2ec7227325 100644 --- a/tests/QS/regtest-gpw-9/C2H4_GRRM.inp +++ b/tests/QS/regtest-gpw-9/C2H4_GRRM.inp @@ -1,10 +1,11 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT C2H4 + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PRINT - &GRRM - FILENAME =grrm.rrm - &END - &END &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL @@ -24,17 +25,22 @@ &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &GRRM + FILENAME =grrm.rrm + &END GRRM + &END PRINT &SUBSYS &CELL ABC 6.0 6.0 8.0 &END CELL &COORD - C -0.2558206925 -0.0449868417 0.6850619693 - C -0.2214915625 -0.0386665897 -0.6514432536 - H -0.4100752923 0.8714166677 1.2581094627 - H -0.1401850725 -0.9650616559 1.2579495323 - H -0.0795226532 -0.9560364450 -1.2252531634 - H -0.3538336094 0.8817708920 -1.2228724740 + C -0.2558206925 -0.0449868417 0.6850619693 + C -0.2214915625 -0.0386665897 -0.6514432536 + H -0.4100752923 0.8714166677 1.2581094627 + H -0.1401850725 -0.9650616559 1.2579495323 + H -0.0795226532 -0.9560364450 -1.2252531634 + H -0.3538336094 0.8817708920 -1.2228724740 &END COORD &KIND H BASIS_SET SZV-GTH-PADE @@ -46,8 +52,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT C2H4 - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gpw-9/C2H4_SCINE.inp b/tests/QS/regtest-gpw-9/C2H4_SCINE.inp index c2d447465d..1d78f18c3a 100644 --- a/tests/QS/regtest-gpw-9/C2H4_SCINE.inp +++ b/tests/QS/regtest-gpw-9/C2H4_SCINE.inp @@ -1,9 +1,11 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT C2H4 + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PRINT - &SCINE - &END - &END &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL @@ -23,6 +25,10 @@ &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &SCINE + &END SCINE + &END PRINT &SUBSYS &CELL A 6.0 0.0 0.0 @@ -30,12 +36,12 @@ C 1.0 0.0 8.0 &END CELL &COORD - C -0.2558206925 -0.0449868417 0.6850619693 - C -0.2214915625 -0.0386665897 -0.6514432536 - H -0.4100752923 0.8714166677 1.2581094627 - H -0.1401850725 -0.9650616559 1.2579495323 - H -0.0795226532 -0.9560364450 -1.2252531634 - H -0.3538336094 0.8817708920 -1.2228724740 + C -0.2558206925 -0.0449868417 0.6850619693 + C -0.2214915625 -0.0386665897 -0.6514432536 + H -0.4100752923 0.8714166677 1.2581094627 + H -0.1401850725 -0.9650616559 1.2579495323 + H -0.0795226532 -0.9560364450 -1.2252531634 + H -0.3538336094 0.8817708920 -1.2228724740 &END COORD &KIND H BASIS_SET SZV-GTH-PADE @@ -47,8 +53,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT C2H4 - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-gpw-9/C2H4_frozen_GRRM.inp b/tests/QS/regtest-gpw-9/C2H4_frozen_GRRM.inp index c65106c3b1..ff223c672d 100644 --- a/tests/QS/regtest-gpw-9/C2H4_frozen_GRRM.inp +++ b/tests/QS/regtest-gpw-9/C2H4_frozen_GRRM.inp @@ -1,10 +1,19 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT C2H4 + RUN_TYPE ENERGY_FORCE +&END GLOBAL + +&MOTION + &CONSTRAINT + &FIXED_ATOMS + LIST 3..6 + &END FIXED_ATOMS + &END CONSTRAINT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PRINT - &GRRM - FILENAME =grrm.rrm - &END - &END &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL @@ -24,17 +33,22 @@ &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &GRRM + FILENAME =grrm.rrm + &END GRRM + &END PRINT &SUBSYS &CELL ABC 6.0 6.0 8.0 &END CELL &COORD - C -0.2558206925 -0.0449868417 0.6850619693 - C -0.2214915625 -0.0386665897 -0.6514432536 - H -0.4100752923 0.8714166677 1.2581094627 - H -0.1401850725 -0.9650616559 1.2579495323 - H -0.0795226532 -0.9560364450 -1.2252531634 - H -0.3538336094 0.8817708920 -1.2228724740 + C -0.2558206925 -0.0449868417 0.6850619693 + C -0.2214915625 -0.0386665897 -0.6514432536 + H -0.4100752923 0.8714166677 1.2581094627 + H -0.1401850725 -0.9650616559 1.2579495323 + H -0.0795226532 -0.9560364450 -1.2252531634 + H -0.3538336094 0.8817708920 -1.2228724740 &END COORD &KIND H BASIS_SET SZV-GTH-PADE @@ -46,16 +60,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT C2H4 - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &CONSTRAINT - &FIXED_ATOMS - LIST 3..6 - &END - &END -&END - diff --git a/tests/QS/regtest-gpw-9/cif_symbol_1st_column.inp b/tests/QS/regtest-gpw-9/cif_symbol_1st_column.inp index ebee5cb702..71c65c34a0 100644 --- a/tests/QS/regtest-gpw-9/cif_symbol_1st_column.inp +++ b/tests/QS/regtest-gpw-9/cif_symbol_1st_column.inp @@ -1,19 +1,33 @@ &GLOBAL - PROJECT cif_symbol_1st_column PRINT_LEVEL MEDIUM + PROJECT cif_symbol_1st_column RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS + &SCF + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 1 + SCF_GUESS MOPAC + &PRINT + &RESTART OFF + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END DFT &SUBSYS &CELL CELL_FILE_FORMAT CIF CELL_FILE_NAME symbol_1st_column.cif &END CELL - &TOPOLOGY - COORD_FILE_FORMAT CIF - COORD_FILE_NAME symbol_1st_column.cif - &END TOPOLOGY &KIND H BASIS_SET ORB SZV-MOLOPT-SR-GTH POTENTIAL GTH-PBE @@ -22,22 +36,9 @@ BASIS_SET ORB SZV-MOLOPT-SR-GTH POTENTIAL GTH-PBE &END KIND + &TOPOLOGY + COORD_FILE_FORMAT CIF + COORD_FILE_NAME symbol_1st_column.cif + &END TOPOLOGY &END SUBSYS - &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &SCF - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 1 - SCF_GUESS MOPAC - &PRINT - &RESTART OFF - &END - &END - &END SCF - &END DFT &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-9/cif_symbol_2nd_column.inp b/tests/QS/regtest-gpw-9/cif_symbol_2nd_column.inp index 9a2e3ffdc6..6c34aecfac 100644 --- a/tests/QS/regtest-gpw-9/cif_symbol_2nd_column.inp +++ b/tests/QS/regtest-gpw-9/cif_symbol_2nd_column.inp @@ -1,19 +1,33 @@ &GLOBAL - PROJECT cif_symbol_2nd_column PRINT_LEVEL MEDIUM + PROJECT cif_symbol_2nd_column RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS + &SCF + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 1 + SCF_GUESS MOPAC + &PRINT + &RESTART OFF + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END DFT &SUBSYS &CELL CELL_FILE_FORMAT CIF CELL_FILE_NAME symbol_2nd_column.cif &END CELL - &TOPOLOGY - COORD_FILE_FORMAT CIF - COORD_FILE_NAME symbol_2nd_column.cif - &END TOPOLOGY &KIND H BASIS_SET ORB SZV-MOLOPT-SR-GTH POTENTIAL GTH-PBE @@ -22,22 +36,9 @@ BASIS_SET ORB SZV-MOLOPT-SR-GTH POTENTIAL GTH-PBE &END KIND + &TOPOLOGY + COORD_FILE_FORMAT CIF + COORD_FILE_NAME symbol_2nd_column.cif + &END TOPOLOGY &END SUBSYS - &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &SCF - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 1 - SCF_GUESS MOPAC - &PRINT - &RESTART OFF - &END - &END - &END SCF - &END DFT &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-9/cif_symbol_missing.inp b/tests/QS/regtest-gpw-9/cif_symbol_missing.inp index b22e67327a..6b50e3c3f0 100644 --- a/tests/QS/regtest-gpw-9/cif_symbol_missing.inp +++ b/tests/QS/regtest-gpw-9/cif_symbol_missing.inp @@ -1,19 +1,33 @@ &GLOBAL - PROJECT cif_symbol_missing PRINT_LEVEL MEDIUM + PROJECT cif_symbol_missing RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS + &SCF + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 1 + SCF_GUESS MOPAC + &PRINT + &RESTART OFF + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END DFT &SUBSYS &CELL CELL_FILE_FORMAT CIF CELL_FILE_NAME symbol_missing.cif &END CELL - &TOPOLOGY - COORD_FILE_FORMAT CIF - COORD_FILE_NAME symbol_missing.cif - &END TOPOLOGY &KIND H BASIS_SET ORB SZV-MOLOPT-SR-GTH POTENTIAL GTH-PBE @@ -22,22 +36,9 @@ BASIS_SET ORB SZV-MOLOPT-SR-GTH POTENTIAL GTH-PBE &END KIND + &TOPOLOGY + COORD_FILE_FORMAT CIF + COORD_FILE_NAME symbol_missing.cif + &END TOPOLOGY &END SUBSYS - &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &SCF - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 1 - SCF_GUESS MOPAC - &PRINT - &RESTART OFF - &END - &END - &END SCF - &END DFT &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-9/h2o_GRRM.inp b/tests/QS/regtest-gpw-9/h2o_GRRM.inp index b0bacb0af5..ca9b3411b3 100644 --- a/tests/QS/regtest-gpw-9/h2o_GRRM.inp +++ b/tests/QS/regtest-gpw-9/h2o_GRRM.inp @@ -1,50 +1,3 @@ -&FORCE_EVAL - METHOD Quickstep - &PRINT - &GRRM - FILENAME =grrm.rrm - &END - &END - &DFT - &QS - METHOD xTB - &END QS - &SCF - SCF_GUESS MOPAC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-8 - &END - MAX_SCF 10 - EPS_SCF 1.0E-8 - &END SCF - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &END DFT - &SUBSYS - &CELL - ABC [angstrom] 6 6 6 - PERIODIC NONE - &END - &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END - &END SUBSYS -&END FORCE_EVAL &GLOBAL PRINT_LEVEL LOW PROJECT h2oVib @@ -52,8 +5,54 @@ &END GLOBAL &VIBRATIONAL_ANALYSIS - INTENSITIES .TRUE. - DX 0.001 -&END - + DX 0.001 + INTENSITIES .TRUE. +&END VIBRATIONAL_ANALYSIS +&FORCE_EVAL + METHOD Quickstep + &DFT + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + METHOD xTB + &END QS + &SCF + EPS_SCF 1.0E-8 + MAX_SCF 10 + SCF_GUESS MOPAC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-8 + MAX_SCF 10 + &END OUTER_SCF + &END SCF + &END DFT + &PRINT + &GRRM + FILENAME =grrm.rrm + &END GRRM + &END PRINT + &SUBSYS + &CELL + ABC [angstrom] 6 6 6 + PERIODIC NONE + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-9/h2o_NEWTONX.inp b/tests/QS/regtest-gpw-9/h2o_NEWTONX.inp index bf9f8f8f97..f6016f3722 100644 --- a/tests/QS/regtest-gpw-9/h2o_NEWTONX.inp +++ b/tests/QS/regtest-gpw-9/h2o_NEWTONX.inp @@ -1,9 +1,18 @@ &GLOBAL - PROJECT test - RUN_TYPE VIBRATIONAL_ANALYSIS PREFERRED_DIAG_LIBRARY SL PRINT_LEVEL medium + PROJECT test + RUN_TYPE VIBRATIONAL_ANALYSIS &END GLOBAL + +&VIBRATIONAL_ANALYSIS + DX 0.001 + &PRINT + &NAMD_PRINT + &END NAMD_PRINT + &END PRINT +&END VIBRATIONAL_ANALYSIS + &FORCE_EVAL METHOD Quickstep &DFT @@ -11,17 +20,17 @@ METHOD xTB &END QS &SCF + EPS_SCF 1.0E-8 + MAX_SCF 10 SCF_GUESS MOPAC &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS + MINIMIZER DIIS + PRECONDITIONER FULL_ALL &END OT &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-8 + EPS_SCF 1.0E-8 + MAX_SCF 10 &END OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-8 &END SCF &END DFT &SUBSYS @@ -29,22 +38,15 @@ ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE &END CELL - &COORD - UNIT angstrom - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 - &END COORD + &COORD + UNIT angstrom + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 + &END COORD &TOPOLOGY - &CENTER_COORDINATES T - &END + &CENTER_COORDINATES T + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&VIBRATIONAL_ANALYSIS - &PRINT - &NAMD_PRINT - &END NAMD_PRINT - &END PRINT - DX 0.001 -&END VIBRATIONAL_ANALYSIS diff --git a/tests/QS/regtest-gpw-9/h2o_SCINE.inp b/tests/QS/regtest-gpw-9/h2o_SCINE.inp index 15e8869a53..87f3891bb3 100644 --- a/tests/QS/regtest-gpw-9/h2o_SCINE.inp +++ b/tests/QS/regtest-gpw-9/h2o_SCINE.inp @@ -1,50 +1,3 @@ -&FORCE_EVAL - METHOD Quickstep - &PRINT - &SCINE - FILENAME =vib.scine - &END - &END - &DFT - &QS - METHOD xTB - &END QS - &SCF - SCF_GUESS MOPAC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-8 - &END - MAX_SCF 10 - EPS_SCF 1.0E-8 - &END SCF - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &END DFT - &SUBSYS - &CELL - ABC [angstrom] 6 6 6 - PERIODIC NONE - &END - &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END - &END SUBSYS -&END FORCE_EVAL &GLOBAL PRINT_LEVEL LOW PROJECT h2oVib @@ -52,8 +5,54 @@ &END GLOBAL &VIBRATIONAL_ANALYSIS - INTENSITIES .TRUE. - DX 0.001 -&END - + DX 0.001 + INTENSITIES .TRUE. +&END VIBRATIONAL_ANALYSIS +&FORCE_EVAL + METHOD Quickstep + &DFT + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + METHOD xTB + &END QS + &SCF + EPS_SCF 1.0E-8 + MAX_SCF 10 + SCF_GUESS MOPAC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-8 + MAX_SCF 10 + &END OUTER_SCF + &END SCF + &END DFT + &PRINT + &SCINE + FILENAME =vib.scine + &END SCINE + &END PRINT + &SUBSYS + &CELL + ABC [angstrom] 6 6 6 + PERIODIC NONE + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-9/h2o_frozen_GRRM.inp b/tests/QS/regtest-gpw-9/h2o_frozen_GRRM.inp index 302edae716..96cb51c333 100644 --- a/tests/QS/regtest-gpw-9/h2o_frozen_GRRM.inp +++ b/tests/QS/regtest-gpw-9/h2o_frozen_GRRM.inp @@ -1,66 +1,66 @@ -&FORCE_EVAL - METHOD Quickstep - &PRINT - &GRRM - FILENAME =grrm.rrm - &END - &END - &DFT - &QS - METHOD xTB - &END QS - &SCF - SCF_GUESS MOPAC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-8 - &END - MAX_SCF 10 - EPS_SCF 1.0E-8 - &END SCF - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &END DFT - &SUBSYS - &CELL - ABC [angstrom] 6 6 6 - PERIODIC NONE - &END - &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END - &END SUBSYS -&END FORCE_EVAL &GLOBAL PRINT_LEVEL LOW PROJECT h2oVib RUN_TYPE VIBRATIONAL_ANALYSIS &END GLOBAL -&VIBRATIONAL_ANALYSIS - INTENSITIES .TRUE. - DX 0.001 -&END - &MOTION &CONSTRAINT - &FIXED_ATOMS - LIST 3 - &END - &END -&END + &FIXED_ATOMS + LIST 3 + &END FIXED_ATOMS + &END CONSTRAINT +&END MOTION +&VIBRATIONAL_ANALYSIS + DX 0.001 + INTENSITIES .TRUE. +&END VIBRATIONAL_ANALYSIS + +&FORCE_EVAL + METHOD Quickstep + &DFT + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + METHOD xTB + &END QS + &SCF + EPS_SCF 1.0E-8 + MAX_SCF 10 + SCF_GUESS MOPAC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-8 + MAX_SCF 10 + &END OUTER_SCF + &END SCF + &END DFT + &PRINT + &GRRM + FILENAME =grrm.rrm + &END GRRM + &END PRINT + &SUBSYS + &CELL + ABC [angstrom] 6 6 6 + PERIODIC NONE + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-9/nlcc-mix.inp b/tests/QS/regtest-gpw-9/nlcc-mix.inp index 86e5632e58..7df26fe3fa 100644 --- a/tests/QS/regtest-gpw-9/nlcc-mix.inp +++ b/tests/QS/regtest-gpw-9/nlcc-mix.inp @@ -1,213 +1,213 @@ &GLOBAL - SEED 123412 - WALLTIME 40000 - PROJECT DFT-DRIVER -! RUN_TYPE DRIVER + ! RUN_TYPE DRIVER PRINT_LEVEL LOW + PROJECT DFT-DRIVER + SEED 123412 + WALLTIME 40000 &TIMINGS - THRESHOLD 0.05 - &END -! TRACE -! TRACE_MASTER .FALSE. -! TRACE_MAX 1000 + THRESHOLD 0.05 + &END TIMINGS + ! TRACE + ! TRACE_MASTER .FALSE. + ! TRACE_MAX 1000 &END GLOBAL + &MOTION - &DRIVER - HOST daint02 - PORT 31019 -! SLEEP_TIME 0.1 - &END DRIVER + &DRIVER + HOST daint02 + PORT 31019 + ! SLEEP_TIME 0.1 + &END DRIVER &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT &MGRID - CUTOFF 200 + CUTOFF 200 REL_CUTOFF 40 &END MGRID &QS EPS_DEFAULT 1.0E-10 &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 3.0E-7 MAX_SCF 30 + SCF_GUESS ATOMIC &OT MINIMIZER CG PRECONDITIONER FULL_SINGLE_INVERSE - &END + &END OT &OUTER_SCF EPS_SCF 3.0E-7 MAX_SCF 2 - &END + &END OUTER_SCF &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC + &VDW_POTENTIAL + POTENTIAL_TYPE PAIR_POTENTIAL + &PAIR_POTENTIAL + D3_SCALING 1.061751930000 1.337111990000 0.231891330000 + PARAMETER_FILE_NAME ./dftd3.dat + REFERENCE_FUNCTIONAL PBE + R_CUTOFF 40 + TYPE DFTD3 + &END PAIR_POTENTIAL + &END VDW_POTENTIAL &XC_FUNCTIONAL &GGA_XC_PBE1W &END GGA_XC_PBE1W &END XC_FUNCTIONAL - &VDW_POTENTIAL - POTENTIAL_TYPE PAIR_POTENTIAL - &PAIR_POTENTIAL - TYPE DFTD3 - R_CUTOFF 40 - REFERENCE_FUNCTIONAL PBE - D3_SCALING 1.061751930000 1.337111990000 0.231891330000 - PARAMETER_FILE_NAME ./dftd3.dat - &END - &END VDW_POTENTIAL &END XC &END DFT &SUBSYS &CELL - ! ABC 9.8528 9.8528 9.8528 - ABC 5.0 5.0 5.0 + ! ABC 9.8528 9.8528 9.8528 + ABC 5.0 5.0 5.0 &END CELL &COORD - O 7.06151e+00 9.49296e+00 5.05644e+00 - H 7.06621e+00 8.57748e+00 4.80368e+00 - H 7.07298e+00 1.01404e+01 4.28810e+00 -! O 6.32706e-01 4.21521e+00 5.31605e+00 -! H 7.23747e-01 3.23167e+00 5.65132e+00 -! H 1.48703e+00 4.67724e+00 5.51349e+00 -! O 1.13071e+00 1.00077e+01 -7.58158e-01 -! H 1.05237e+00 1.08055e+01 -1.35614e+00 -! H 2.07317e+00 1.01004e+01 -5.37240e-01 -! O 3.34273e+00 5.44565e+00 -1.90182e-01 -! H 2.70039e+00 5.99416e+00 -7.35878e-01 -! H 3.47245e+00 5.99885e+00 5.73966e-01 -! O 1.79888e+00 7.94144e+00 3.54305e+00 -! H 2.21232e+00 8.78917e+00 3.89477e+00 -! H 9.03557e-01 8.06858e+00 3.15771e+00 -! O 8.13674e+00 9.49761e+00 4.41206e-01 -! H 8.80900e+00 9.47745e+00 -2.47534e-01 -! H 8.09575e+00 1.04185e+01 6.74248e-01 -! O 1.05868e+01 1.35852e+01 2.54802e+00 -! H 1.06367e+01 1.38378e+01 3.55417e+00 -! H 1.04763e+01 1.43966e+01 2.02630e+00 -! O 5.17870e+00 1.09847e+01 -1.55621e+00 -! H 6.12394e+00 1.12583e+01 -1.58825e+00 -! H 5.08506e+00 1.06125e+01 -6.42304e-01 -! O 8.15572e+00 1.23050e+01 1.68930e+00 -! H 7.75782e+00 1.30212e+01 1.18078e+00 -! H 9.03024e+00 1.26382e+01 1.96749e+00 -! O 6.21869e+00 1.11671e+01 2.99111e+00 -! H 6.14610e+00 1.17651e+01 3.74462e+00 -! H 6.93458e+00 1.15147e+01 2.43568e+00 -! O 8.23895e+00 5.59676e+00 5.93741e+00 -! H 8.39041e+00 6.17207e+00 6.70192e+00 -! H 9.04809e+00 5.09627e+00 5.74979e+00 -! O 9.49561e+00 5.97505e+00 6.25003e-01 -! H 9.48086e+00 6.65963e+00 1.34343e+00 -! H 8.60649e+00 5.52435e+00 6.98653e-01 -! O 1.08231e+01 1.60839e+00 5.97950e+00 -! H 1.00629e+01 1.18345e+00 6.45053e+00 -! H 1.12525e+01 9.70172e-01 5.29566e+00 -! O 2.62037e+00 7.81353e+00 -2.24395e+00 -! H 3.32299e+00 8.37501e+00 -2.64410e+00 -! H 1.88531e+00 8.47876e+00 -2.23576e+00 -! O 4.46510e+00 1.00338e+01 1.01515e+00 -! H 5.25097e+00 1.01158e+01 1.56876e+00 -! H 3.90969e+00 1.07611e+01 1.34441e+00 -! O 8.27852e+00 7.18932e+00 7.99540e+00 -! H 8.58815e+00 8.11551e+00 7.95164e+00 -! H 8.90077e+00 6.91421e+00 8.71760e+00 -! O 5.54456e+00 3.96088e+00 -2.93526e+00 -! H 5.72374e+00 4.87104e+00 -2.47777e+00 -! H 4.70544e+00 3.72596e+00 -2.51176e+00 -! O 4.80875e+00 4.40285e+00 2.30839e+00 -! H 5.36510e+00 4.16861e+00 3.10678e+00 -! H 4.48801e+00 5.30631e+00 2.39789e+00 -! O 6.36003e+00 3.80615e+00 4.29320e+00 -! H 6.16025e+00 3.95546e+00 5.22803e+00 -! H 7.30474e+00 3.87885e+00 4.23660e+00 -! O 3.07551e+00 2.25040e+00 2.06551e+00 -! H 2.16680e+00 2.62895e+00 2.09850e+00 -! H 3.58646e+00 3.07429e+00 2.19814e+00 -! O 5.71298e+00 6.11584e+00 -1.24343e+00 -! H 6.31895e+00 6.89768e+00 -1.13225e+00 -! H 4.88224e+00 6.29033e+00 -7.55352e-01 -! O 3.01353e+00 5.74952e+00 5.18315e+00 -! H 2.56359e+00 6.48816e+00 4.74533e+00 -! H 3.21063e+00 6.08106e+00 6.08451e+00 -! O 6.95559e+00 1.43442e+01 6.52136e-01 -! H 6.19389e+00 1.44641e+01 1.30315e+00 -! H 6.56866e+00 1.45497e+01 -1.76689e-01 -! O 3.83339e+00 7.06021e+00 2.15120e+00 -! H 2.95825e+00 7.25890e+00 2.50500e+00 -! H 4.01565e+00 7.94833e+00 1.84400e+00 -! O 4.55300e+00 9.60580e+00 6.12993e+00 -! H 4.77841e+00 1.01568e+01 6.87664e+00 -! H 5.41888e+00 9.25969e+00 5.80774e+00 -! O 6.93777e+00 6.86374e+00 4.13611e+00 -! H 6.10663e+00 6.40030e+00 3.85389e+00 -! H 7.31483e+00 6.27745e+00 4.82575e+00 -! O 8.74349e+00 1.00590e+01 7.23952e+00 -! H 8.33729e+00 1.08906e+01 7.62003e+00 -! H 8.07634e+00 9.86104e+00 6.47250e+00 -! O 2.93858e+00 1.27398e+01 -1.98662e+00 -! H 2.55831e+00 1.21838e+01 -2.78327e+00 -! H 3.61143e+00 1.21300e+01 -1.66146e+00 -! O 1.03995e+01 1.33487e+01 -8.92459e-01 -! H 1.13296e+01 1.31207e+01 -1.12168e+00 -! H 1.04693e+01 1.40457e+01 -1.98835e-01 -! O 8.99089e+00 7.90714e+00 2.38361e+00 -! H 8.55665e+00 8.69355e+00 1.92904e+00 -! H 8.32336e+00 7.56970e+00 3.02562e+00 -! O 2.72177e+00 1.04495e+01 4.39884e+00 -! H 3.06346e+00 1.09463e+01 3.64449e+00 -! H 3.50471e+00 1.01739e+01 4.96311e+00 -! O 7.81827e+00 1.24753e+01 -1.75675e+00 -! H 8.45545e+00 1.30236e+01 -1.24453e+00 -! H 7.33330e+00 1.30810e+01 -2.33409e+00 + O 7.06151e+00 9.49296e+00 5.05644e+00 + H 7.06621e+00 8.57748e+00 4.80368e+00 + H 7.07298e+00 1.01404e+01 4.28810e+00 + ! O 6.32706e-01 4.21521e+00 5.31605e+00 + ! H 7.23747e-01 3.23167e+00 5.65132e+00 + ! H 1.48703e+00 4.67724e+00 5.51349e+00 + ! O 1.13071e+00 1.00077e+01 -7.58158e-01 + ! H 1.05237e+00 1.08055e+01 -1.35614e+00 + ! H 2.07317e+00 1.01004e+01 -5.37240e-01 + ! O 3.34273e+00 5.44565e+00 -1.90182e-01 + ! H 2.70039e+00 5.99416e+00 -7.35878e-01 + ! H 3.47245e+00 5.99885e+00 5.73966e-01 + ! O 1.79888e+00 7.94144e+00 3.54305e+00 + ! H 2.21232e+00 8.78917e+00 3.89477e+00 + ! H 9.03557e-01 8.06858e+00 3.15771e+00 + ! O 8.13674e+00 9.49761e+00 4.41206e-01 + ! H 8.80900e+00 9.47745e+00 -2.47534e-01 + ! H 8.09575e+00 1.04185e+01 6.74248e-01 + ! O 1.05868e+01 1.35852e+01 2.54802e+00 + ! H 1.06367e+01 1.38378e+01 3.55417e+00 + ! H 1.04763e+01 1.43966e+01 2.02630e+00 + ! O 5.17870e+00 1.09847e+01 -1.55621e+00 + ! H 6.12394e+00 1.12583e+01 -1.58825e+00 + ! H 5.08506e+00 1.06125e+01 -6.42304e-01 + ! O 8.15572e+00 1.23050e+01 1.68930e+00 + ! H 7.75782e+00 1.30212e+01 1.18078e+00 + ! H 9.03024e+00 1.26382e+01 1.96749e+00 + ! O 6.21869e+00 1.11671e+01 2.99111e+00 + ! H 6.14610e+00 1.17651e+01 3.74462e+00 + ! H 6.93458e+00 1.15147e+01 2.43568e+00 + ! O 8.23895e+00 5.59676e+00 5.93741e+00 + ! H 8.39041e+00 6.17207e+00 6.70192e+00 + ! H 9.04809e+00 5.09627e+00 5.74979e+00 + ! O 9.49561e+00 5.97505e+00 6.25003e-01 + ! H 9.48086e+00 6.65963e+00 1.34343e+00 + ! H 8.60649e+00 5.52435e+00 6.98653e-01 + ! O 1.08231e+01 1.60839e+00 5.97950e+00 + ! H 1.00629e+01 1.18345e+00 6.45053e+00 + ! H 1.12525e+01 9.70172e-01 5.29566e+00 + ! O 2.62037e+00 7.81353e+00 -2.24395e+00 + ! H 3.32299e+00 8.37501e+00 -2.64410e+00 + ! H 1.88531e+00 8.47876e+00 -2.23576e+00 + ! O 4.46510e+00 1.00338e+01 1.01515e+00 + ! H 5.25097e+00 1.01158e+01 1.56876e+00 + ! H 3.90969e+00 1.07611e+01 1.34441e+00 + ! O 8.27852e+00 7.18932e+00 7.99540e+00 + ! H 8.58815e+00 8.11551e+00 7.95164e+00 + ! H 8.90077e+00 6.91421e+00 8.71760e+00 + ! O 5.54456e+00 3.96088e+00 -2.93526e+00 + ! H 5.72374e+00 4.87104e+00 -2.47777e+00 + ! H 4.70544e+00 3.72596e+00 -2.51176e+00 + ! O 4.80875e+00 4.40285e+00 2.30839e+00 + ! H 5.36510e+00 4.16861e+00 3.10678e+00 + ! H 4.48801e+00 5.30631e+00 2.39789e+00 + ! O 6.36003e+00 3.80615e+00 4.29320e+00 + ! H 6.16025e+00 3.95546e+00 5.22803e+00 + ! H 7.30474e+00 3.87885e+00 4.23660e+00 + ! O 3.07551e+00 2.25040e+00 2.06551e+00 + ! H 2.16680e+00 2.62895e+00 2.09850e+00 + ! H 3.58646e+00 3.07429e+00 2.19814e+00 + ! O 5.71298e+00 6.11584e+00 -1.24343e+00 + ! H 6.31895e+00 6.89768e+00 -1.13225e+00 + ! H 4.88224e+00 6.29033e+00 -7.55352e-01 + ! O 3.01353e+00 5.74952e+00 5.18315e+00 + ! H 2.56359e+00 6.48816e+00 4.74533e+00 + ! H 3.21063e+00 6.08106e+00 6.08451e+00 + ! O 6.95559e+00 1.43442e+01 6.52136e-01 + ! H 6.19389e+00 1.44641e+01 1.30315e+00 + ! H 6.56866e+00 1.45497e+01 -1.76689e-01 + ! O 3.83339e+00 7.06021e+00 2.15120e+00 + ! H 2.95825e+00 7.25890e+00 2.50500e+00 + ! H 4.01565e+00 7.94833e+00 1.84400e+00 + ! O 4.55300e+00 9.60580e+00 6.12993e+00 + ! H 4.77841e+00 1.01568e+01 6.87664e+00 + ! H 5.41888e+00 9.25969e+00 5.80774e+00 + ! O 6.93777e+00 6.86374e+00 4.13611e+00 + ! H 6.10663e+00 6.40030e+00 3.85389e+00 + ! H 7.31483e+00 6.27745e+00 4.82575e+00 + ! O 8.74349e+00 1.00590e+01 7.23952e+00 + ! H 8.33729e+00 1.08906e+01 7.62003e+00 + ! H 8.07634e+00 9.86104e+00 6.47250e+00 + ! O 2.93858e+00 1.27398e+01 -1.98662e+00 + ! H 2.55831e+00 1.21838e+01 -2.78327e+00 + ! H 3.61143e+00 1.21300e+01 -1.66146e+00 + ! O 1.03995e+01 1.33487e+01 -8.92459e-01 + ! H 1.13296e+01 1.31207e+01 -1.12168e+00 + ! H 1.04693e+01 1.40457e+01 -1.98835e-01 + ! O 8.99089e+00 7.90714e+00 2.38361e+00 + ! H 8.55665e+00 8.69355e+00 1.92904e+00 + ! H 8.32336e+00 7.56970e+00 3.02562e+00 + ! O 2.72177e+00 1.04495e+01 4.39884e+00 + ! H 3.06346e+00 1.09463e+01 3.64449e+00 + ! H 3.50471e+00 1.01739e+01 4.96311e+00 + ! O 7.81827e+00 1.24753e+01 -1.75675e+00 + ! H 8.45545e+00 1.30236e+01 -1.24453e+00 + ! H 7.33330e+00 1.30810e+01 -2.33409e+00 &END COORD &KIND H + POTENTIAL_TYPE GTH &BASIS 3 1 0 0 3 1 - 8.3744350009 -0.0283380461 - 1.8058681460 -0.1365288433 - 0.4852528328 -0.3242514841 + 8.3744350009 -0.0283380461 + 1.8058681460 -0.1365288433 + 0.4852528328 -0.3242514841 1 0 0 1 1 - 0.0703067600 1.0000000000 + 0.0703067600 1.0000000000 2 1 1 1 1 - 0.5235660200 1.0000000000 - &END - POTENTIAL_TYPE GTH + 0.5235660200 1.0000000000 + &END BASIS &POTENTIAL 1 - 0.20000000 2 -4.07311634 0.68070153 + 0.20000000 2 -4.07311634 0.68070153 0 - &END + &END POTENTIAL &END KIND &KIND O + POTENTIAL_TYPE GTH &BASIS 3 2 0 1 3 1 1 - 8.3043855492 0.1510165999 -0.0995679273 - 2.4579484191 -0.0400692139 -0.3257542222 - 0.7597373434 -0.6395855949 -0.5111354819 + 8.3043855492 0.1510165999 -0.0995679273 + 2.4579484191 -0.0400692139 -0.3257542222 + 0.7597373434 -0.6395855949 -0.5111354819 2 0 1 1 1 1 - 0.1550977100 1.0000000000 1.0000000000 + 0.1550977100 1.0000000000 1.0000000000 3 2 2 1 1 - 1.2975441400 1.0000000000 - &END - POTENTIAL_TYPE GTH + 1.2975441400 1.0000000000 + &END BASIS &POTENTIAL 2 4 - 0.26099935 2 -14.15180600 1.97829510 - NLCC 1 - 0.252338420313492 1 44.0109866619909 + 0.26099935 2 -14.15180600 1.97829510 + NLCC 1 + 0.252338420313492 1 44.0109866619909 2 - 0.22308282 1 18.37181432 - 0.26844098 1 0.10003633 - &END + 0.22308282 1 18.37181432 + 0.26844098 1 0.10003633 + &END POTENTIAL &END KIND &END SUBSYS &END FORCE_EVAL - - diff --git a/tests/QS/regtest-grid/H2O-1_non-ortho_grid_auto.inp b/tests/QS/regtest-grid/H2O-1_non-ortho_grid_auto.inp index 4e644ee8a5..28b8f2e289 100644 --- a/tests/QS/regtest-grid/H2O-1_non-ortho_grid_auto.inp +++ b/tests/QS/regtest-grid/H2O-1_non-ortho_grid_auto.inp @@ -1,70 +1,70 @@ &GLOBAL - PROJECT H2O-1_non-ortho_grid_auto - RUN_TYPE MD - PREFERRED_DIAG_LIBRARY SL - PRINT_LEVEL low - &GRID - BACKEND auto - APPLY_CUTOFF yes - &END GRID + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL low + PROJECT H2O-1_non-ortho_grid_auto + RUN_TYPE MD + &GRID + APPLY_CUTOFF yes + BACKEND auto + &END GRID &END GLOBAL &MOTION - &MD - ENSEMBLE npt_i - STEPS 3 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &THERMOSTAT - REGION massive - TYPE CSVR - &CSVR - TIMECON [fs] 10.0 - &END CSVR - &END THERMOSTAT - &BAROSTAT - &END BAROSTAT - &END MD + &MD + ENSEMBLE npt_i + STEPS 3 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &BAROSTAT + &END BAROSTAT + &THERMOSTAT + REGION massive + TYPE CSVR + &CSVR + TIMECON [fs] 10.0 + &END CSVR + &END THERMOSTAT + &END MD &END MOTION &FORCE_EVAL - METHOD Quickstep - STRESS_TENSOR analytical - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 280 - &END MGRID - &QS - EPS_DEFAULT 1.0E-10 - &END QS - &SCF - EPS_SCF 1.0E-5 - SCF_GUESS atomic - &END SCF - &XC - &XC_FUNCTIONAL Pade - &END XC_FUNCTIONAL - &END XC - &END DFT - &SUBSYS - &CELL - ABC 6.0 6.0 6.0 - ALPHA_BETA_GAMMA 90.0 92.0 90.0 - &END CELL - &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - &END COORD - &KIND H - BASIS_SET TZV2P-GTH - POTENTIAL GTH-PADE-q1 - &END KIND - &KIND O - BASIS_SET TZV2P-GTH - POTENTIAL GTH-PADE-q6 - &END KIND - &END SUBSYS + METHOD Quickstep + STRESS_TENSOR analytical + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + &MGRID + CUTOFF 280 + &END MGRID + &QS + EPS_DEFAULT 1.0E-10 + &END QS + &SCF + EPS_SCF 1.0E-5 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 6.0 6.0 6.0 + ALPHA_BETA_GAMMA 90.0 92.0 90.0 + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET TZV2P-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET TZV2P-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-grid/H2O-1_non-ortho_grid_cpu.inp b/tests/QS/regtest-grid/H2O-1_non-ortho_grid_cpu.inp index 658626b863..61c40b3aac 100644 --- a/tests/QS/regtest-grid/H2O-1_non-ortho_grid_cpu.inp +++ b/tests/QS/regtest-grid/H2O-1_non-ortho_grid_cpu.inp @@ -1,69 +1,69 @@ &GLOBAL - PROJECT H2O-1_non-ortho_grid_cpu - RUN_TYPE MD - PREFERRED_DIAG_LIBRARY SL - PRINT_LEVEL low - &GRID - BACKEND CPU - &END GRID + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL low + PROJECT H2O-1_non-ortho_grid_cpu + RUN_TYPE MD + &GRID + BACKEND CPU + &END GRID &END GLOBAL &MOTION - &MD - ENSEMBLE npt_i - STEPS 3 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &THERMOSTAT - REGION massive - TYPE CSVR - &CSVR - TIMECON [fs] 10.0 - &END CSVR - &END THERMOSTAT - &BAROSTAT - &END BAROSTAT - &END MD + &MD + ENSEMBLE npt_i + STEPS 3 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &BAROSTAT + &END BAROSTAT + &THERMOSTAT + REGION massive + TYPE CSVR + &CSVR + TIMECON [fs] 10.0 + &END CSVR + &END THERMOSTAT + &END MD &END MOTION &FORCE_EVAL - METHOD Quickstep - STRESS_TENSOR analytical - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 280 - &END MGRID - &QS - EPS_DEFAULT 1.0E-10 - &END QS - &SCF - EPS_SCF 1.0E-5 - SCF_GUESS atomic - &END SCF - &XC - &XC_FUNCTIONAL Pade - &END XC_FUNCTIONAL - &END XC - &END DFT - &SUBSYS - &CELL - ABC 6.0 6.0 6.0 - ALPHA_BETA_GAMMA 90.0 92.0 90.0 - &END CELL - &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - &END COORD - &KIND H - BASIS_SET TZV2P-GTH - POTENTIAL GTH-PADE-q1 - &END KIND - &KIND O - BASIS_SET TZV2P-GTH - POTENTIAL GTH-PADE-q6 - &END KIND - &END SUBSYS + METHOD Quickstep + STRESS_TENSOR analytical + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + &MGRID + CUTOFF 280 + &END MGRID + &QS + EPS_DEFAULT 1.0E-10 + &END QS + &SCF + EPS_SCF 1.0E-5 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 6.0 6.0 6.0 + ALPHA_BETA_GAMMA 90.0 92.0 90.0 + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET TZV2P-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET TZV2P-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-grid/H2O-1_non-ortho_grid_dgemm.inp b/tests/QS/regtest-grid/H2O-1_non-ortho_grid_dgemm.inp index e19e5c4333..f02e90335b 100644 --- a/tests/QS/regtest-grid/H2O-1_non-ortho_grid_dgemm.inp +++ b/tests/QS/regtest-grid/H2O-1_non-ortho_grid_dgemm.inp @@ -1,70 +1,70 @@ &GLOBAL - PROJECT H2O-1_non-ortho_grid_dgemm - RUN_TYPE MD - PREFERRED_DIAG_LIBRARY SL - PRINT_LEVEL low - &GRID - BACKEND DGEMM - APPLY_CUTOFF no - &END GRID + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL low + PROJECT H2O-1_non-ortho_grid_dgemm + RUN_TYPE MD + &GRID + APPLY_CUTOFF no + BACKEND DGEMM + &END GRID &END GLOBAL &MOTION - &MD - ENSEMBLE npt_i - STEPS 3 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &THERMOSTAT - REGION massive - TYPE CSVR - &CSVR - TIMECON [fs] 10.0 - &END CSVR - &END THERMOSTAT - &BAROSTAT - &END BAROSTAT - &END MD + &MD + ENSEMBLE npt_i + STEPS 3 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &BAROSTAT + &END BAROSTAT + &THERMOSTAT + REGION massive + TYPE CSVR + &CSVR + TIMECON [fs] 10.0 + &END CSVR + &END THERMOSTAT + &END MD &END MOTION &FORCE_EVAL - METHOD Quickstep - STRESS_TENSOR analytical - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 280 - &END MGRID - &QS - EPS_DEFAULT 1.0E-10 - &END QS - &SCF - EPS_SCF 1.0E-5 - SCF_GUESS atomic - &END SCF - &XC - &XC_FUNCTIONAL Pade - &END XC_FUNCTIONAL - &END XC - &END DFT - &SUBSYS - &CELL - ABC 6.0 6.0 6.0 - ALPHA_BETA_GAMMA 90.0 92.0 90.0 - &END CELL - &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - &END COORD - &KIND H - BASIS_SET TZV2P-GTH - POTENTIAL GTH-PADE-q1 - &END KIND - &KIND O - BASIS_SET TZV2P-GTH - POTENTIAL GTH-PADE-q6 - &END KIND - &END SUBSYS + METHOD Quickstep + STRESS_TENSOR analytical + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + &MGRID + CUTOFF 280 + &END MGRID + &QS + EPS_DEFAULT 1.0E-10 + &END QS + &SCF + EPS_SCF 1.0E-5 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 6.0 6.0 6.0 + ALPHA_BETA_GAMMA 90.0 92.0 90.0 + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET TZV2P-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET TZV2P-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-grid/H2O-1_ortho_grid_auto.inp b/tests/QS/regtest-grid/H2O-1_ortho_grid_auto.inp index 9802435a73..4e9e6c3633 100644 --- a/tests/QS/regtest-grid/H2O-1_ortho_grid_auto.inp +++ b/tests/QS/regtest-grid/H2O-1_ortho_grid_auto.inp @@ -1,69 +1,69 @@ &GLOBAL - PROJECT H2O-1_ortho_grid_auto - RUN_TYPE MD - PREFERRED_DIAG_LIBRARY SL - PRINT_LEVEL low - &GRID - BACKEND auto - APPLY_CUTOFF yes - &END GRID + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL low + PROJECT H2O-1_ortho_grid_auto + RUN_TYPE MD + &GRID + APPLY_CUTOFF yes + BACKEND auto + &END GRID &END GLOBAL &MOTION - &MD - ENSEMBLE npt_i - STEPS 3 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &THERMOSTAT - REGION massive - TYPE CSVR - &CSVR - TIMECON [fs] 10.0 - &END CSVR - &END THERMOSTAT - &BAROSTAT - &END BAROSTAT - &END MD + &MD + ENSEMBLE npt_i + STEPS 3 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &BAROSTAT + &END BAROSTAT + &THERMOSTAT + REGION massive + TYPE CSVR + &CSVR + TIMECON [fs] 10.0 + &END CSVR + &END THERMOSTAT + &END MD &END MOTION &FORCE_EVAL - METHOD Quickstep - STRESS_TENSOR analytical - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 280 - &END MGRID - &QS - EPS_DEFAULT 1.0E-10 - &END QS - &SCF - EPS_SCF 1.0E-5 - SCF_GUESS atomic - &END SCF - &XC - &XC_FUNCTIONAL Pade - &END XC_FUNCTIONAL - &END XC - &END DFT - &SUBSYS - &CELL - ABC 6.0 6.0 6.0 - &END CELL - &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - &END COORD - &KIND H - BASIS_SET TZV2P-GTH - POTENTIAL GTH-PADE-q1 - &END KIND - &KIND O - BASIS_SET TZV2P-GTH - POTENTIAL GTH-PADE-q6 - &END KIND - &END SUBSYS + METHOD Quickstep + STRESS_TENSOR analytical + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + &MGRID + CUTOFF 280 + &END MGRID + &QS + EPS_DEFAULT 1.0E-10 + &END QS + &SCF + EPS_SCF 1.0E-5 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 6.0 6.0 6.0 + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET TZV2P-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET TZV2P-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-grid/H2O-1_ortho_grid_cpu.inp b/tests/QS/regtest-grid/H2O-1_ortho_grid_cpu.inp index cca5b4d840..7b0708add0 100644 --- a/tests/QS/regtest-grid/H2O-1_ortho_grid_cpu.inp +++ b/tests/QS/regtest-grid/H2O-1_ortho_grid_cpu.inp @@ -1,68 +1,68 @@ &GLOBAL - PROJECT H2O-1_ortho_grid_cpu - RUN_TYPE MD - PREFERRED_DIAG_LIBRARY SL - PRINT_LEVEL low - &GRID - BACKEND CPU - &END GRID + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL low + PROJECT H2O-1_ortho_grid_cpu + RUN_TYPE MD + &GRID + BACKEND CPU + &END GRID &END GLOBAL &MOTION - &MD - ENSEMBLE npt_i - STEPS 3 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &THERMOSTAT - REGION massive - TYPE CSVR - &CSVR - TIMECON [fs] 10.0 - &END CSVR - &END THERMOSTAT - &BAROSTAT - &END BAROSTAT - &END MD + &MD + ENSEMBLE npt_i + STEPS 3 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &BAROSTAT + &END BAROSTAT + &THERMOSTAT + REGION massive + TYPE CSVR + &CSVR + TIMECON [fs] 10.0 + &END CSVR + &END THERMOSTAT + &END MD &END MOTION &FORCE_EVAL - METHOD Quickstep - STRESS_TENSOR analytical - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 280 - &END MGRID - &QS - EPS_DEFAULT 1.0E-10 - &END QS - &SCF - EPS_SCF 1.0E-5 - SCF_GUESS atomic - &END SCF - &XC - &XC_FUNCTIONAL Pade - &END XC_FUNCTIONAL - &END XC - &END DFT - &SUBSYS - &CELL - ABC 6.0 6.0 6.0 - &END CELL - &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - &END COORD - &KIND H - BASIS_SET TZV2P-GTH - POTENTIAL GTH-PADE-q1 - &END KIND - &KIND O - BASIS_SET TZV2P-GTH - POTENTIAL GTH-PADE-q6 - &END KIND - &END SUBSYS + METHOD Quickstep + STRESS_TENSOR analytical + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + &MGRID + CUTOFF 280 + &END MGRID + &QS + EPS_DEFAULT 1.0E-10 + &END QS + &SCF + EPS_SCF 1.0E-5 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 6.0 6.0 6.0 + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET TZV2P-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET TZV2P-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-grid/H2O-1_ortho_grid_dgemm.inp b/tests/QS/regtest-grid/H2O-1_ortho_grid_dgemm.inp index 0f357dbbda..15e7e913b4 100644 --- a/tests/QS/regtest-grid/H2O-1_ortho_grid_dgemm.inp +++ b/tests/QS/regtest-grid/H2O-1_ortho_grid_dgemm.inp @@ -1,69 +1,69 @@ &GLOBAL - PROJECT H2O-1_ortho_grid_dgemm - RUN_TYPE MD - PREFERRED_DIAG_LIBRARY SL - PRINT_LEVEL low - &GRID - BACKEND DGEMM - APPLY_CUTOFF no - &END GRID + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL low + PROJECT H2O-1_ortho_grid_dgemm + RUN_TYPE MD + &GRID + APPLY_CUTOFF no + BACKEND DGEMM + &END GRID &END GLOBAL &MOTION - &MD - ENSEMBLE npt_i - STEPS 3 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &THERMOSTAT - REGION massive - TYPE CSVR - &CSVR - TIMECON [fs] 10.0 - &END CSVR - &END THERMOSTAT - &BAROSTAT - &END BAROSTAT - &END MD + &MD + ENSEMBLE npt_i + STEPS 3 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &BAROSTAT + &END BAROSTAT + &THERMOSTAT + REGION massive + TYPE CSVR + &CSVR + TIMECON [fs] 10.0 + &END CSVR + &END THERMOSTAT + &END MD &END MOTION &FORCE_EVAL - METHOD Quickstep - STRESS_TENSOR analytical - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 280 - &END MGRID - &QS - EPS_DEFAULT 1.0E-10 - &END QS - &SCF - EPS_SCF 1.0E-5 - SCF_GUESS atomic - &END SCF - &XC - &XC_FUNCTIONAL Pade - &END XC_FUNCTIONAL - &END XC - &END DFT - &SUBSYS - &CELL - ABC 6.0 6.0 6.0 - &END CELL - &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - &END COORD - &KIND H - BASIS_SET TZV2P-GTH - POTENTIAL GTH-PADE-q1 - &END KIND - &KIND O - BASIS_SET TZV2P-GTH - POTENTIAL GTH-PADE-q6 - &END KIND - &END SUBSYS + METHOD Quickstep + STRESS_TENSOR analytical + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + &MGRID + CUTOFF 280 + &END MGRID + &QS + EPS_DEFAULT 1.0E-10 + &END QS + &SCF + EPS_SCF 1.0E-5 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 6.0 6.0 6.0 + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET TZV2P-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET TZV2P-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-grid/simple_non-ortho_grid_auto.inp b/tests/QS/regtest-grid/simple_non-ortho_grid_auto.inp index 5305f1cd01..d9a2ac33ee 100644 --- a/tests/QS/regtest-grid/simple_non-ortho_grid_auto.inp +++ b/tests/QS/regtest-grid/simple_non-ortho_grid_auto.inp @@ -1,22 +1,30 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT simple_non-ortho_grid_auto + &GRID + BACKEND AUTO + &END GRID +&END GLOBAL + ! ! derived from ../QS/regtest-nonortho/graphite3.inp ! &FORCE_EVAL METHOD Quickstep &DFT - POTENTIAL_FILE_NAME GTH_POTENTIALS ! BASIS_SET_FILE_NAME BASIS_MOLOPT BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID ! CUTOFF 150 CUTOFF 100 &RS_GRID - DISTRIBUTION_TYPE DISTRIBUTED - &END + DISTRIBUTION_TYPE DISTRIBUTED + &END RS_GRID &RS_GRID - DISTRIBUTION_TYPE DISTRIBUTED - DISTRIBUTION_LAYOUT -1 2 -1 - &END + DISTRIBUTION_LAYOUT -1 2 -1 + DISTRIBUTION_TYPE DISTRIBUTED + &END RS_GRID &END MGRID &QS EPS_DEFAULT 1.0E-4 @@ -25,15 +33,15 @@ EXTRAPOLATION_ORDER 2 &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE ! MAX_SCF 30 MAX_SCF 3 + SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL ENERGY_GAP 0.01 - &END + PRECONDITIONER FULL_ALL + &END OT ! &OUTER_SCF ! EPS_SCF 1.0E-6 ! &END @@ -45,15 +53,15 @@ &END DFT &SUBSYS &CELL - A 1.22800000 -2.12695839 0.00000000 - B 1.22800000 2.12695839 0.00000000 - C 0.00000000 0.00000000 6.69600000 + A 1.22800000 -2.12695839 0.00000000 + B 1.22800000 2.12695839 0.00000000 + C 0.00000000 0.00000000 6.69600000 &END CELL &COORD -C 0.00000000 0.00000000 1.67400000 -C 0.00000000 0.00000000 5.02200000 -C 1.22800000 0.70898613 1.67400000 -C 1.22800000 -0.70898613 5.02200000 + C 0.00000000 0.00000000 1.67400000 + C 0.00000000 0.00000000 5.02200000 + C 1.22800000 0.70898613 1.67400000 + C 1.22800000 -0.70898613 5.02200000 &END COORD &KIND C ! BASIS_SET DZVP-MOLOPT-SR-GTH @@ -62,10 +70,3 @@ C 1.22800000 -0.70898613 5.02200000 &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - &GRID - BACKEND AUTO - &END GRID - PROJECT simple_non-ortho_grid_auto - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-grid/simple_non-ortho_grid_cpu.inp b/tests/QS/regtest-grid/simple_non-ortho_grid_cpu.inp index 303ac11e74..2951b35f1a 100644 --- a/tests/QS/regtest-grid/simple_non-ortho_grid_cpu.inp +++ b/tests/QS/regtest-grid/simple_non-ortho_grid_cpu.inp @@ -1,22 +1,30 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT simple_non-ortho_grid_cpu + &GRID + BACKEND CPU + &END GRID +&END GLOBAL + ! ! derived from ../QS/regtest-nonortho/graphite3.inp ! &FORCE_EVAL METHOD Quickstep &DFT - POTENTIAL_FILE_NAME GTH_POTENTIALS ! BASIS_SET_FILE_NAME BASIS_MOLOPT BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID ! CUTOFF 150 CUTOFF 100 &RS_GRID - DISTRIBUTION_TYPE DISTRIBUTED - &END + DISTRIBUTION_TYPE DISTRIBUTED + &END RS_GRID &RS_GRID - DISTRIBUTION_TYPE DISTRIBUTED - DISTRIBUTION_LAYOUT -1 2 -1 - &END + DISTRIBUTION_LAYOUT -1 2 -1 + DISTRIBUTION_TYPE DISTRIBUTED + &END RS_GRID &END MGRID &QS EPS_DEFAULT 1.0E-4 @@ -25,15 +33,15 @@ EXTRAPOLATION_ORDER 2 &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE ! MAX_SCF 30 MAX_SCF 3 + SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL ENERGY_GAP 0.01 - &END + PRECONDITIONER FULL_ALL + &END OT ! &OUTER_SCF ! EPS_SCF 1.0E-6 ! &END @@ -45,15 +53,15 @@ &END DFT &SUBSYS &CELL - A 1.22800000 -2.12695839 0.00000000 - B 1.22800000 2.12695839 0.00000000 - C 0.00000000 0.00000000 6.69600000 + A 1.22800000 -2.12695839 0.00000000 + B 1.22800000 2.12695839 0.00000000 + C 0.00000000 0.00000000 6.69600000 &END CELL &COORD -C 0.00000000 0.00000000 1.67400000 -C 0.00000000 0.00000000 5.02200000 -C 1.22800000 0.70898613 1.67400000 -C 1.22800000 -0.70898613 5.02200000 + C 0.00000000 0.00000000 1.67400000 + C 0.00000000 0.00000000 5.02200000 + C 1.22800000 0.70898613 1.67400000 + C 1.22800000 -0.70898613 5.02200000 &END COORD &KIND C ! BASIS_SET DZVP-MOLOPT-SR-GTH @@ -62,10 +70,3 @@ C 1.22800000 -0.70898613 5.02200000 &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - &GRID - BACKEND CPU - &END GRID - PROJECT simple_non-ortho_grid_cpu - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-grid/simple_non-ortho_grid_dgemm.inp b/tests/QS/regtest-grid/simple_non-ortho_grid_dgemm.inp index db777fc8b5..642fdca918 100644 --- a/tests/QS/regtest-grid/simple_non-ortho_grid_dgemm.inp +++ b/tests/QS/regtest-grid/simple_non-ortho_grid_dgemm.inp @@ -1,22 +1,31 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT simple_non-ortho_grid_dgemm + &GRID + APPLY_CUTOFF no + BACKEND DGEMM + &END GRID +&END GLOBAL + ! ! derived from ../QS/regtest-nonortho/graphite3.inp ! &FORCE_EVAL METHOD Quickstep &DFT - POTENTIAL_FILE_NAME GTH_POTENTIALS ! BASIS_SET_FILE_NAME BASIS_MOLOPT BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID ! CUTOFF 150 CUTOFF 100 &RS_GRID - DISTRIBUTION_TYPE DISTRIBUTED - &END + DISTRIBUTION_TYPE DISTRIBUTED + &END RS_GRID &RS_GRID - DISTRIBUTION_TYPE DISTRIBUTED - DISTRIBUTION_LAYOUT -1 2 -1 - &END + DISTRIBUTION_LAYOUT -1 2 -1 + DISTRIBUTION_TYPE DISTRIBUTED + &END RS_GRID &END MGRID &QS EPS_DEFAULT 1.0E-4 @@ -25,15 +34,15 @@ EXTRAPOLATION_ORDER 2 &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE ! MAX_SCF 30 MAX_SCF 3 + SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL ENERGY_GAP 0.01 - &END + PRECONDITIONER FULL_ALL + &END OT ! &OUTER_SCF ! EPS_SCF 1.0E-6 ! &END @@ -45,15 +54,15 @@ &END DFT &SUBSYS &CELL - A 1.22800000 -2.12695839 0.00000000 - B 1.22800000 2.12695839 0.00000000 - C 0.00000000 0.00000000 6.69600000 + A 1.22800000 -2.12695839 0.00000000 + B 1.22800000 2.12695839 0.00000000 + C 0.00000000 0.00000000 6.69600000 &END CELL &COORD -C 0.00000000 0.00000000 1.67400000 -C 0.00000000 0.00000000 5.02200000 -C 1.22800000 0.70898613 1.67400000 -C 1.22800000 -0.70898613 5.02200000 + C 0.00000000 0.00000000 1.67400000 + C 0.00000000 0.00000000 5.02200000 + C 1.22800000 0.70898613 1.67400000 + C 1.22800000 -0.70898613 5.02200000 &END COORD &KIND C ! BASIS_SET DZVP-MOLOPT-SR-GTH @@ -62,11 +71,3 @@ C 1.22800000 -0.70898613 5.02200000 &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - &GRID - BACKEND DGEMM - APPLY_CUTOFF no - &END GRID - PROJECT simple_non-ortho_grid_dgemm - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-grid/simple_non-ortho_grid_ref.inp b/tests/QS/regtest-grid/simple_non-ortho_grid_ref.inp index 8c87f4fab8..b6ed9d3055 100644 --- a/tests/QS/regtest-grid/simple_non-ortho_grid_ref.inp +++ b/tests/QS/regtest-grid/simple_non-ortho_grid_ref.inp @@ -1,22 +1,30 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT simple_non-ortho_grid_ref + &GRID + BACKEND REFERENCE + &END GRID +&END GLOBAL + ! ! derived from ../QS/regtest-nonortho/graphite3.inp ! &FORCE_EVAL METHOD Quickstep &DFT - POTENTIAL_FILE_NAME GTH_POTENTIALS ! BASIS_SET_FILE_NAME BASIS_MOLOPT BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID ! CUTOFF 150 CUTOFF 100 &RS_GRID - DISTRIBUTION_TYPE DISTRIBUTED - &END + DISTRIBUTION_TYPE DISTRIBUTED + &END RS_GRID &RS_GRID - DISTRIBUTION_TYPE DISTRIBUTED - DISTRIBUTION_LAYOUT -1 2 -1 - &END + DISTRIBUTION_LAYOUT -1 2 -1 + DISTRIBUTION_TYPE DISTRIBUTED + &END RS_GRID &END MGRID &QS EPS_DEFAULT 1.0E-4 @@ -25,15 +33,15 @@ EXTRAPOLATION_ORDER 2 &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE ! MAX_SCF 30 MAX_SCF 3 + SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL ENERGY_GAP 0.01 - &END + PRECONDITIONER FULL_ALL + &END OT ! &OUTER_SCF ! EPS_SCF 1.0E-6 ! &END @@ -45,15 +53,15 @@ &END DFT &SUBSYS &CELL - A 1.22800000 -2.12695839 0.00000000 - B 1.22800000 2.12695839 0.00000000 - C 0.00000000 0.00000000 6.69600000 + A 1.22800000 -2.12695839 0.00000000 + B 1.22800000 2.12695839 0.00000000 + C 0.00000000 0.00000000 6.69600000 &END CELL &COORD -C 0.00000000 0.00000000 1.67400000 -C 0.00000000 0.00000000 5.02200000 -C 1.22800000 0.70898613 1.67400000 -C 1.22800000 -0.70898613 5.02200000 + C 0.00000000 0.00000000 1.67400000 + C 0.00000000 0.00000000 5.02200000 + C 1.22800000 0.70898613 1.67400000 + C 1.22800000 -0.70898613 5.02200000 &END COORD &KIND C ! BASIS_SET DZVP-MOLOPT-SR-GTH @@ -62,10 +70,3 @@ C 1.22800000 -0.70898613 5.02200000 &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - &GRID - BACKEND REFERENCE - &END GRID - PROJECT simple_non-ortho_grid_ref - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-grid/simple_non-ortho_grid_validate.inp b/tests/QS/regtest-grid/simple_non-ortho_grid_validate.inp index 00ccdde7bd..e66dfe4643 100644 --- a/tests/QS/regtest-grid/simple_non-ortho_grid_validate.inp +++ b/tests/QS/regtest-grid/simple_non-ortho_grid_validate.inp @@ -1,22 +1,30 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT simple_non-ortho_grid_validate + &GRID + VALIDATE .TRUE. + &END GRID +&END GLOBAL + ! ! derived from ../QS/regtest-nonortho/graphite3.inp ! &FORCE_EVAL METHOD Quickstep &DFT - POTENTIAL_FILE_NAME GTH_POTENTIALS ! BASIS_SET_FILE_NAME BASIS_MOLOPT BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID ! CUTOFF 150 CUTOFF 100 &RS_GRID - DISTRIBUTION_TYPE DISTRIBUTED - &END + DISTRIBUTION_TYPE DISTRIBUTED + &END RS_GRID &RS_GRID - DISTRIBUTION_TYPE DISTRIBUTED - DISTRIBUTION_LAYOUT -1 2 -1 - &END + DISTRIBUTION_LAYOUT -1 2 -1 + DISTRIBUTION_TYPE DISTRIBUTED + &END RS_GRID &END MGRID &QS EPS_DEFAULT 1.0E-4 @@ -25,15 +33,15 @@ EXTRAPOLATION_ORDER 2 &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE ! MAX_SCF 30 MAX_SCF 3 + SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL ENERGY_GAP 0.01 - &END + PRECONDITIONER FULL_ALL + &END OT ! &OUTER_SCF ! EPS_SCF 1.0E-6 ! &END @@ -45,15 +53,15 @@ &END DFT &SUBSYS &CELL - A 1.22800000 -2.12695839 0.00000000 - B 1.22800000 2.12695839 0.00000000 - C 0.00000000 0.00000000 6.69600000 + A 1.22800000 -2.12695839 0.00000000 + B 1.22800000 2.12695839 0.00000000 + C 0.00000000 0.00000000 6.69600000 &END CELL &COORD -C 0.00000000 0.00000000 1.67400000 -C 0.00000000 0.00000000 5.02200000 -C 1.22800000 0.70898613 1.67400000 -C 1.22800000 -0.70898613 5.02200000 + C 0.00000000 0.00000000 1.67400000 + C 0.00000000 0.00000000 5.02200000 + C 1.22800000 0.70898613 1.67400000 + C 1.22800000 -0.70898613 5.02200000 &END COORD &KIND C ! BASIS_SET DZVP-MOLOPT-SR-GTH @@ -62,10 +70,3 @@ C 1.22800000 -0.70898613 5.02200000 &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - &GRID - VALIDATE .TRUE. - &END GRID - PROJECT simple_non-ortho_grid_validate - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-grid/simple_ortho_grid_auto.inp b/tests/QS/regtest-grid/simple_ortho_grid_auto.inp index 2b2fcc43f1..2a23b4270e 100644 --- a/tests/QS/regtest-grid/simple_ortho_grid_auto.inp +++ b/tests/QS/regtest-grid/simple_ortho_grid_auto.inp @@ -1,3 +1,11 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT simple_ortho_grid_auto + &GRID + BACKEND AUTO + &END GRID +&END GLOBAL + ! ! derived from ../QS/regtest-gpw-1/Ar-2.inp ! @@ -10,6 +18,13 @@ CUTOFF 200 REL_CUTOFF 40 &END MGRID + &PRINT + &MO ON + CARTESIAN + EIGVECS + FILENAME cartesian-mos + &END MO + &END PRINT &QS EPS_DEFAULT 1.0E-12 EPS_GVG 1.0E-6 @@ -21,27 +36,19 @@ EPS_SCF 1.0E-6 MAX_DIIS 4 MAX_SCF 20 - SCF_GUESS atomic &END SCF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &PRINT - &MO ON - EIGVECS - CARTESIAN - FILENAME cartesian-mos - &END MO - &END PRINT &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - Ar 0.000000 0.000000 0.000000 + Ar 0.000000 0.000000 0.000000 &END COORD &KIND Ar BASIS_SET DZVP-GTH-PADE @@ -49,10 +56,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - &GRID - BACKEND AUTO - &END GRID - PROJECT simple_ortho_grid_auto - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-grid/simple_ortho_grid_cpu.inp b/tests/QS/regtest-grid/simple_ortho_grid_cpu.inp index 7c48f18b8a..9dbaa53e13 100644 --- a/tests/QS/regtest-grid/simple_ortho_grid_cpu.inp +++ b/tests/QS/regtest-grid/simple_ortho_grid_cpu.inp @@ -1,3 +1,11 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT simple_ortho_grid_cpu + &GRID + BACKEND CPU + &END GRID +&END GLOBAL + ! ! derived from ../QS/regtest-gpw-1/Ar-2.inp ! @@ -10,6 +18,13 @@ CUTOFF 200 REL_CUTOFF 40 &END MGRID + &PRINT + &MO ON + CARTESIAN + EIGVECS + FILENAME cartesian-mos + &END MO + &END PRINT &QS EPS_DEFAULT 1.0E-12 EPS_GVG 1.0E-6 @@ -21,27 +36,19 @@ EPS_SCF 1.0E-6 MAX_DIIS 4 MAX_SCF 20 - SCF_GUESS atomic &END SCF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &PRINT - &MO ON - EIGVECS - CARTESIAN - FILENAME cartesian-mos - &END MO - &END PRINT &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - Ar 0.000000 0.000000 0.000000 + Ar 0.000000 0.000000 0.000000 &END COORD &KIND Ar BASIS_SET DZVP-GTH-PADE @@ -49,10 +56,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - &GRID - BACKEND CPU - &END GRID - PROJECT simple_ortho_grid_cpu - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-grid/simple_ortho_grid_dgemm.inp b/tests/QS/regtest-grid/simple_ortho_grid_dgemm.inp index 858d44b8af..934e4dbd9e 100644 --- a/tests/QS/regtest-grid/simple_ortho_grid_dgemm.inp +++ b/tests/QS/regtest-grid/simple_ortho_grid_dgemm.inp @@ -1,3 +1,12 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT simple_ortho_grid_dgemm + &GRID + APPLY_CUTOFF no + BACKEND DGEMM + &END GRID +&END GLOBAL + ! ! derived from ../QS/regtest-gpw-1/Ar-2.inp ! @@ -10,6 +19,13 @@ CUTOFF 200 REL_CUTOFF 40 &END MGRID + &PRINT + &MO ON + CARTESIAN + EIGVECS + FILENAME cartesian-mos + &END MO + &END PRINT &QS EPS_DEFAULT 1.0E-12 EPS_GVG 1.0E-6 @@ -21,27 +37,19 @@ EPS_SCF 1.0E-6 MAX_DIIS 4 MAX_SCF 20 - SCF_GUESS atomic &END SCF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &PRINT - &MO ON - EIGVECS - CARTESIAN - FILENAME cartesian-mos - &END MO - &END PRINT &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - Ar 0.000000 0.000000 0.000000 + Ar 0.000000 0.000000 0.000000 &END COORD &KIND Ar BASIS_SET DZVP-GTH-PADE @@ -49,11 +57,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - &GRID - BACKEND DGEMM - APPLY_CUTOFF no - &END GRID - PROJECT simple_ortho_grid_dgemm - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-grid/simple_ortho_grid_ref.inp b/tests/QS/regtest-grid/simple_ortho_grid_ref.inp index 7c01cd8649..e920e6ae27 100644 --- a/tests/QS/regtest-grid/simple_ortho_grid_ref.inp +++ b/tests/QS/regtest-grid/simple_ortho_grid_ref.inp @@ -1,3 +1,11 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT simple_ortho_grid_ref + &GRID + BACKEND REFERENCE + &END GRID +&END GLOBAL + ! ! derived from ../QS/regtest-gpw-1/Ar-2.inp ! @@ -10,6 +18,13 @@ CUTOFF 200 REL_CUTOFF 40 &END MGRID + &PRINT + &MO ON + CARTESIAN + EIGVECS + FILENAME cartesian-mos + &END MO + &END PRINT &QS EPS_DEFAULT 1.0E-12 EPS_GVG 1.0E-6 @@ -21,27 +36,19 @@ EPS_SCF 1.0E-6 MAX_DIIS 4 MAX_SCF 20 - SCF_GUESS atomic &END SCF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &PRINT - &MO ON - EIGVECS - CARTESIAN - FILENAME cartesian-mos - &END MO - &END PRINT &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - Ar 0.000000 0.000000 0.000000 + Ar 0.000000 0.000000 0.000000 &END COORD &KIND Ar BASIS_SET DZVP-GTH-PADE @@ -49,10 +56,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - &GRID - BACKEND REFERENCE - &END GRID - PROJECT simple_ortho_grid_ref - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-grid/simple_ortho_grid_validate.inp b/tests/QS/regtest-grid/simple_ortho_grid_validate.inp index 803716b96b..36499b207f 100644 --- a/tests/QS/regtest-grid/simple_ortho_grid_validate.inp +++ b/tests/QS/regtest-grid/simple_ortho_grid_validate.inp @@ -1,3 +1,11 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT simple_ortho_grid_validate + &GRID + VALIDATE .TRUE. + &END GRID +&END GLOBAL + ! ! derived from ../QS/regtest-gpw-1/Ar-2.inp ! @@ -10,6 +18,13 @@ CUTOFF 200 REL_CUTOFF 40 &END MGRID + &PRINT + &MO ON + CARTESIAN + EIGVECS + FILENAME cartesian-mos + &END MO + &END PRINT &QS EPS_DEFAULT 1.0E-12 EPS_GVG 1.0E-6 @@ -21,27 +36,19 @@ EPS_SCF 1.0E-6 MAX_DIIS 4 MAX_SCF 20 - SCF_GUESS atomic &END SCF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &PRINT - &MO ON - EIGVECS - CARTESIAN - FILENAME cartesian-mos - &END MO - &END PRINT &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - Ar 0.000000 0.000000 0.000000 + Ar 0.000000 0.000000 0.000000 &END COORD &KIND Ar BASIS_SET DZVP-GTH-PADE @@ -49,10 +56,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - &GRID - VALIDATE .TRUE. - &END GRID - PROJECT simple_ortho_grid_validate - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-gw-cubic/G0W0_H2O_PBE0.inp b/tests/QS/regtest-gw-cubic/G0W0_H2O_PBE0.inp index 9a6bd6c6bc..e68403ff88 100644 --- a/tests/QS/regtest-gw-cubic/G0W0_H2O_PBE0.inp +++ b/tests/QS/regtest-gw-cubic/G0W0_H2O_PBE0.inp @@ -1,46 +1,41 @@ &GLOBAL - PROJECT G0W0_H2O_PBE0 PRINT_LEVEL MEDIUM + PROJECT G0W0_H2O_PBE0 RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS SORT_BASIS EXP - POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &PBE - SCALE_X 0.7500000 - SCALE_C 1.0000000 - &END - &END XC_FUNCTIONAL &HF FRACTION 0.2500000 &SCREENING @@ -49,10 +44,20 @@ &END SCREENING &END HF &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 &LOW_SCALING MEMORY_CUT 1 - &END + &END LOW_SCALING &RI_RPA + RPA_NUM_QUAD_POINTS 10 + &GW + ANALYTIC_CONTINUATION TWO_POLE + CORR_MOS_OCC 10 + CORR_MOS_VIRT 10 + CROSSING_SEARCH Z_SHOT + RI_SIGMA_X FALSE + &END GW &HF FRACTION 1.0000000 &SCREENING @@ -60,40 +65,36 @@ SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF - RPA_NUM_QUAD_POINTS 10 - &GW - CORR_MOS_OCC 10 - CORR_MOS_VIRT 10 - CROSSING_SEARCH Z_SHOT - ANALYTIC_CONTINUATION TWO_POLE - RI_SIGMA_X FALSE - &END GW &END RI_RPA - MEMORY 200. - NUMBER_PROC 1 - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &PBE + SCALE_C 1.0000000 + SCALE_X 0.7500000 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 8.000 8.000 8.000 + ABC [angstrom] 8.000 8.000 8.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gw-cubic/G0W0_H2O_PBE0_30_pts.inp b/tests/QS/regtest-gw-cubic/G0W0_H2O_PBE0_30_pts.inp index 909c14f984..a13012c3c6 100644 --- a/tests/QS/regtest-gw-cubic/G0W0_H2O_PBE0_30_pts.inp +++ b/tests/QS/regtest-gw-cubic/G0W0_H2O_PBE0_30_pts.inp @@ -1,48 +1,54 @@ &GLOBAL - PROJECT G0W0_H2O_PBE0 PRINT_LEVEL MEDIUM + PROJECT G0W0_H2O_PBE0 RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS SORT_BASIS EXP - POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION &LOW_SCALING EPS_FILTER 0.0 MEMORY_CUT 1 - &END + &END LOW_SCALING &RI_RPA + ! this test specifically tests a large minimax grid + RPA_NUM_QUAD_POINTS 30 + &GW + CORR_MOS_OCC 10 + CORR_MOS_VIRT 10 + RI_SIGMA_X FALSE + &END GW &HF FRACTION 1.0000000 &SCREENING @@ -50,39 +56,34 @@ SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF - ! this test specifically tests a large minimax grid - RPA_NUM_QUAD_POINTS 30 - &GW - CORR_MOS_OCC 10 - CORR_MOS_VIRT 10 - RI_SIGMA_X FALSE - &END GW &END RI_RPA - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 8.000 8.000 8.000 + ABC [angstrom] 8.000 8.000 8.000 PERIODIC NONE &END CELL &KIND H ! this test specifically tests a large basis - BASIS_SET cc-TZV2P-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET cc-TZV2P-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND O ! this test specifically tests a large basis - BASIS_SET cc-TZV2P-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 + BASIS_SET cc-TZV2P-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gw-cubic/G0W0_H2O_PBE0_30_pts_minimax_regularization.inp b/tests/QS/regtest-gw-cubic/G0W0_H2O_PBE0_30_pts_minimax_regularization.inp index 580ea8c083..13a6dc7bee 100644 --- a/tests/QS/regtest-gw-cubic/G0W0_H2O_PBE0_30_pts_minimax_regularization.inp +++ b/tests/QS/regtest-gw-cubic/G0W0_H2O_PBE0_30_pts_minimax_regularization.inp @@ -1,48 +1,56 @@ &GLOBAL - PROJECT G0W0_H2O_PBE0 PRINT_LEVEL MEDIUM + PROJECT G0W0_H2O_PBE0 RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS SORT_BASIS EXP - POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION &LOW_SCALING EPS_FILTER 0.0 MEMORY_CUT 1 - &END + &END LOW_SCALING &RI_RPA + ! this test specifically tests a large minimax grid + RPA_NUM_QUAD_POINTS 30 + &GW + CORR_MOS_OCC 10 + CORR_MOS_VIRT 10 + ! test with very large regularization parameter + REGULARIZATION_MINIMAX 0.1 + RI_SIGMA_X FALSE + &END GW &HF FRACTION 1.0000000 &SCREENING @@ -50,41 +58,34 @@ SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF - ! this test specifically tests a large minimax grid - RPA_NUM_QUAD_POINTS 30 - &GW - CORR_MOS_OCC 10 - CORR_MOS_VIRT 10 - RI_SIGMA_X FALSE - ! test with very large regularization parameter - REGULARIZATION_MINIMAX 0.1 - &END GW &END RI_RPA - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 8.000 8.000 8.000 + ABC [angstrom] 8.000 8.000 8.000 PERIODIC NONE &END CELL &KIND H ! this test specifically tests a large basis - BASIS_SET cc-TZV2P-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET cc-TZV2P-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND O ! this test specifically tests a large basis - BASIS_SET cc-TZV2P-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 + BASIS_SET cc-TZV2P-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gw-cubic/G0W0_H2O_PBE_GAPW.inp b/tests/QS/regtest-gw-cubic/G0W0_H2O_PBE_GAPW.inp index bfc206b8f3..64759576eb 100644 --- a/tests/QS/regtest-gw-cubic/G0W0_H2O_PBE_GAPW.inp +++ b/tests/QS/regtest-gw-cubic/G0W0_H2O_PBE_GAPW.inp @@ -1,52 +1,53 @@ &GLOBAL - PROJECT G0W0_H2O_PBE0 PRINT_LEVEL MEDIUM + PROJECT G0W0_H2O_PBE0 RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - BASIS_SET_FILE_NAME EMSL_BASIS_SETS - SORT_BASIS EXP - POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + SORT_BASIS EXP &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GAPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GAPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &PBE - SCALE_X 1.0 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &WF_CORRELATION &LOW_SCALING MEMORY_CUT 1 - &END + &END LOW_SCALING &RI_RPA + RPA_NUM_QUAD_POINTS 10 + &GW + CORR_MOS_OCC 10 + CORR_MOS_VIRT 10 + RI_SIGMA_X FALSE + &END GW &HF FRACTION 1.0000000 &SCREENING @@ -54,36 +55,36 @@ SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF - RPA_NUM_QUAD_POINTS 10 - &GW - CORR_MOS_OCC 10 - CORR_MOS_VIRT 10 - RI_SIGMA_X FALSE - &END GW &END RI_RPA - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &PBE + SCALE_C 1.0 + SCALE_X 1.0 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 8.000 8.000 8.000 + ABC [angstrom] 8.000 8.000 8.000 PERIODIC NONE &END CELL &KIND H BASIS_SET 6-31Gx - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND O BASIS_SET 6-31Gx - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gw-cubic/G0W0_H2O_PBE_periodic.inp b/tests/QS/regtest-gw-cubic/G0W0_H2O_PBE_periodic.inp index 0f034af7a2..56a7741eb0 100644 --- a/tests/QS/regtest-gw-cubic/G0W0_H2O_PBE_periodic.inp +++ b/tests/QS/regtest-gw-cubic/G0W0_H2O_PBE_periodic.inp @@ -1,51 +1,61 @@ &GLOBAL - PROJECT G0W0_H2O_PBE_periodic PRINT_LEVEL MEDIUM + PROJECT G0W0_H2O_PBE_periodic RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS SORT_BASIS EXP - POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-15 - EPS_PGF_ORB 1.0E-30 - &END QS &POISSON PERIODIC NONE POISSON_SOLVER MT &END POISSON + &QS + EPS_DEFAULT 1.0E-15 + EPS_PGF_ORB 1.0E-30 + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &PBE - SCALE_X 1.0000000 - SCALE_C 1.0000000 - &END - &END XC_FUNCTIONAL &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 &LOW_SCALING MEMORY_CUT 1 - &END + &END LOW_SCALING &RI_RPA + RPA_NUM_QUAD_POINTS 10 + &GW + ANALYTIC_CONTINUATION TWO_POLE + CORR_MOS_OCC 4 + CORR_MOS_VIRT 4 + CROSSING_SEARCH Z_SHOT + PERIODIC_CORRECTION + RI_SIGMA_X FALSE + &PERIODIC_CORRECTION + # That value should be chosen much larger ! + NUM_OMEGA_POINTS 5 + &END PERIODIC_CORRECTION + &END GW &HF FRACTION 1.0000000 &SCREENING @@ -53,47 +63,38 @@ SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF - RPA_NUM_QUAD_POINTS 10 - &GW - CORR_MOS_OCC 4 - CORR_MOS_VIRT 4 - ANALYTIC_CONTINUATION TWO_POLE - CROSSING_SEARCH Z_SHOT - RI_SIGMA_X FALSE - PERIODIC_CORRECTION - &PERIODIC_CORRECTION - # That value should be chosen much larger ! - NUM_OMEGA_POINTS 5 - &END PERIODIC_CORRECTION - &END GW &END RI_RPA - MEMORY 200. - NUMBER_PROC 1 - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &PBE + SCALE_C 1.0000000 + SCALE_X 1.0000000 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 7.500 7.500 7.500 + ABC [angstrom] 7.500 7.500 7.500 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - BASIS_SET AUX_GW DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + BASIS_SET AUX_GW DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - BASIS_SET AUX_GW DZVP-GTH - POTENTIAL GTH-PBE-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + BASIS_SET AUX_GW DZVP-GTH + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gw-cubic/G0W0_OH_PBE.inp b/tests/QS/regtest-gw-cubic/G0W0_OH_PBE.inp index a0d4f4e3a4..b76866a1f3 100644 --- a/tests/QS/regtest-gw-cubic/G0W0_OH_PBE.inp +++ b/tests/QS/regtest-gw-cubic/G0W0_OH_PBE.inp @@ -1,53 +1,61 @@ &GLOBAL - PROJECT G0W0_OH_PBE PRINT_LEVEL MEDIUM + PROJECT G0W0_OH_PBE RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - UKS + BASIS_SET_FILE_NAME HFX_BASIS MULTIPLICITY 2 - BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS SORT_BASIS EXP - POTENTIAL_FILE_NAME GTH_POTENTIALS + UKS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &PBE - SCALE_X 1.0000000 - SCALE_C 1.0000000 - &END - &END XC_FUNCTIONAL &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 &LOW_SCALING MEMORY_CUT 1 &END LOW_SCALING &RI_RPA + RPA_NUM_QUAD_POINTS 20 + &GW + ANALYTIC_CONTINUATION TWO_POLE + CORR_MOS_OCC 10 + CORR_MOS_VIRT 10 + CROSSING_SEARCH Z_SHOT + EV_GW_ITER 1 + FERMI_LEVEL_OFFSET 2.0E-2 + NUMB_POLES 2 + RI_SIGMA_X FALSE + &END GW &HF FRACTION 1.0000000 &SCREENING @@ -55,43 +63,36 @@ SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF - RPA_NUM_QUAD_POINTS 20 - &GW - CORR_MOS_OCC 10 - CORR_MOS_VIRT 10 - ANALYTIC_CONTINUATION TWO_POLE - NUMB_POLES 2 - CROSSING_SEARCH Z_SHOT - FERMI_LEVEL_OFFSET 2.0E-2 - EV_GW_ITER 1 - RI_SIGMA_X FALSE - &END GW &END RI_RPA - MEMORY 200. - NUMBER_PROC 1 - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &PBE + SCALE_C 1.0000000 + SCALE_X 1.0000000 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 8.000 8.000 8.000 + ABC [angstrom] 8.000 8.000 8.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME OH_radical_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME OH_radical_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gw-cubic/G0W0_OH_PBE_ADMM.inp b/tests/QS/regtest-gw-cubic/G0W0_OH_PBE_ADMM.inp index c0c17c7680..7a17d6bbf8 100644 --- a/tests/QS/regtest-gw-cubic/G0W0_OH_PBE_ADMM.inp +++ b/tests/QS/regtest-gw-cubic/G0W0_OH_PBE_ADMM.inp @@ -1,55 +1,66 @@ &GLOBAL - PROJECT G0W0_OH_PBE_ADMM PRINT_LEVEL MEDIUM + PROJECT G0W0_OH_PBE_ADMM RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - UKS + BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME BASIS_ADMM MULTIPLICITY 2 - BASIS_SET_FILE_NAME HFX_BASIS - BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME GTH_POTENTIALS SORT_BASIS EXP - POTENTIAL_FILE_NAME GTH_POTENTIALS + UKS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER MT &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &PBE - SCALE_X 1.0000000 - SCALE_C 1.0000000 - &END - &END XC_FUNCTIONAL &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 &LOW_SCALING MEMORY_CUT 1 &END LOW_SCALING &RI_RPA ADMM + RPA_NUM_QUAD_POINTS 20 + &GW + ANALYTIC_CONTINUATION TWO_POLE + CORR_MOS_OCC 10 + CORR_MOS_VIRT 10 + CROSSING_SEARCH Z_SHOT + EV_GW_ITER 1 + FERMI_LEVEL_OFFSET 2.0E-2 + NUMB_POLES 2 + RI_SIGMA_X FALSE + &END GW &HF FRACTION 1.0000000 &SCREENING @@ -57,48 +68,38 @@ SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF - RPA_NUM_QUAD_POINTS 20 - &GW - CORR_MOS_OCC 10 - CORR_MOS_VIRT 10 - ANALYTIC_CONTINUATION TWO_POLE - NUMB_POLES 2 - CROSSING_SEARCH Z_SHOT - FERMI_LEVEL_OFFSET 2.0E-2 - EV_GW_ITER 1 - RI_SIGMA_X FALSE - &END GW &END RI_RPA - MEMORY 200. - NUMBER_PROC 1 - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &PBE + SCALE_C 1.0000000 + SCALE_X 1.0000000 + &END PBE + &END XC_FUNCTIONAL &END XC - &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_PURIFICATION_METHOD NONE - &END &END DFT &SUBSYS &CELL - ABC [angstrom] 8.000 8.000 8.000 + ABC [angstrom] 8.000 8.000 8.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH BASIS_SET AUX_FIT cFIT3 - POTENTIAL GTH-PBE-q1 + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH BASIS_SET AUX_FIT cFIT3 - POTENTIAL GTH-PBE-q6 + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME OH_radical_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME OH_radical_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gw-cubic/G0W0_OH_PBE_svd.inp b/tests/QS/regtest-gw-cubic/G0W0_OH_PBE_svd.inp index b08afc3f61..26adcd2868 100644 --- a/tests/QS/regtest-gw-cubic/G0W0_OH_PBE_svd.inp +++ b/tests/QS/regtest-gw-cubic/G0W0_OH_PBE_svd.inp @@ -1,56 +1,67 @@ &GLOBAL - PROJECT G0W0_OH_PBE_svd PRINT_LEVEL MEDIUM + PROJECT G0W0_OH_PBE_svd RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - UKS + BASIS_SET_FILE_NAME HFX_BASIS MULTIPLICITY 2 - BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS SORT_BASIS EXP - POTENTIAL_FILE_NAME GTH_POTENTIALS + UKS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &PBE - SCALE_X 1.0000000 - SCALE_C 1.0000000 - &END - &END XC_FUNCTIONAL &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS ERI_METHOD OS - &END + &END INTEGRALS &LOW_SCALING MEMORY_CUT 1 &END LOW_SCALING + &RI + DO_SVD + &END RI &RI_RPA + RPA_NUM_QUAD_POINTS 20 + &GW + ANALYTIC_CONTINUATION TWO_POLE + CORR_MOS_OCC 10 + CORR_MOS_VIRT 10 + CROSSING_SEARCH Z_SHOT + EV_GW_ITER 1 + FERMI_LEVEL_OFFSET 2.0E-2 + NUMB_POLES 2 + RI_SIGMA_X FALSE + &END GW &HF FRACTION 1.0000000 &SCREENING @@ -58,46 +69,36 @@ SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF - RPA_NUM_QUAD_POINTS 20 - &GW - CORR_MOS_OCC 10 - CORR_MOS_VIRT 10 - ANALYTIC_CONTINUATION TWO_POLE - NUMB_POLES 2 - CROSSING_SEARCH Z_SHOT - FERMI_LEVEL_OFFSET 2.0E-2 - EV_GW_ITER 1 - RI_SIGMA_X FALSE - &END GW &END RI_RPA - MEMORY 200. - NUMBER_PROC 1 - &RI - DO_SVD - &END RI - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &PBE + SCALE_C 1.0000000 + SCALE_X 1.0000000 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 8.000 8.000 8.000 + ABC [angstrom] 8.000 8.000 8.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME OH_radical_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME OH_radical_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gw-cubic/evGW_H2O_PBE_default_values.inp b/tests/QS/regtest-gw-cubic/evGW_H2O_PBE_default_values.inp index 3e4456de54..6565d0e200 100644 --- a/tests/QS/regtest-gw-cubic/evGW_H2O_PBE_default_values.inp +++ b/tests/QS/regtest-gw-cubic/evGW_H2O_PBE_default_values.inp @@ -1,88 +1,89 @@ &GLOBAL - PROJECT G0W0_H2O_PBE0 PRINT_LEVEL MEDIUM + PROJECT G0W0_H2O_PBE0 RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &PBE - SCALE_X 1.0 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &WF_CORRELATION + &LOW_SCALING + EPS_FILTER 1.0E-9 + MEMORY_CUT 1 + &END LOW_SCALING &RI_RPA RPA_NUM_QUAD_POINTS 5 + &GW + CORR_MOS_OCC 1 + CORR_MOS_VIRT 1 + EV_GW_ITER 2 + RI_SIGMA_X FALSE + &END GW &HF FRACTION 1.0000000 &SCREENING EPS_SCHWARZ 1.0E-8 &END SCREENING &END HF - &GW - EV_GW_ITER 2 - CORR_MOS_OCC 1 - CORR_MOS_VIRT 1 - RI_SIGMA_X FALSE - &END GW &END RI_RPA - &LOW_SCALING - MEMORY_CUT 1 - EPS_FILTER 1.0E-9 - &END - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &PBE + SCALE_C 1.0 + SCALE_X 1.0 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 8.000 8.000 8.000 + ABC [angstrom] 8.000 8.000 8.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gw-cubic/scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp b/tests/QS/regtest-gw-cubic/scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp index e2084ef169..d813675d37 100644 --- a/tests/QS/regtest-gw-cubic/scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp +++ b/tests/QS/regtest-gw-cubic/scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp @@ -1,45 +1,40 @@ &GLOBAL - PROJECT G0W0_H2O_PBE0 PRINT_LEVEL MEDIUM + PROJECT G0W0_H2O_PBE0 RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &PBE - SCALE_X 0.7500000 - SCALE_C 1.0000000 - &END - &END XC_FUNCTIONAL &HF FRACTION 0.2500000 &SCREENING @@ -50,40 +45,46 @@ &WF_CORRELATION &LOW_SCALING MEMORY_CUT 1 - &END + &END LOW_SCALING &RI_RPA RPA_NUM_QUAD_POINTS 5 &GW - SC_GW0_ITER 10 - CORR_MOS_OCC 1 - CORR_MOS_VIRT 1 + CORR_MOS_OCC 1 + CORR_MOS_VIRT 1 RI_SIGMA_X + SC_GW0_ITER 10 UPDATE_XC_ENERGY &END GW &END RI_RPA - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &PBE + SCALE_C 1.0000000 + SCALE_X 0.7500000 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 8.000 8.000 8.000 + ABC [angstrom] 8.000 8.000 8.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gw-cubic/scGW0_H2O_PBE_default_values.inp b/tests/QS/regtest-gw-cubic/scGW0_H2O_PBE_default_values.inp index 5946690951..e358761db2 100644 --- a/tests/QS/regtest-gw-cubic/scGW0_H2O_PBE_default_values.inp +++ b/tests/QS/regtest-gw-cubic/scGW0_H2O_PBE_default_values.inp @@ -1,88 +1,89 @@ &GLOBAL - PROJECT G0W0_H2O_PBE0 PRINT_LEVEL MEDIUM + PROJECT G0W0_H2O_PBE0 RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &PBE - SCALE_X 1.0 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &WF_CORRELATION + &LOW_SCALING + EPS_FILTER 1.0E-9 + MEMORY_CUT 1 + &END LOW_SCALING &RI_RPA RPA_NUM_QUAD_POINTS 5 + &GW + CORR_MOS_OCC 1 + CORR_MOS_VIRT 1 + RI_SIGMA_X FALSE + SC_GW0_ITER 2 + &END GW &HF FRACTION 1.0000000 &SCREENING EPS_SCHWARZ 1.0E-8 &END SCREENING &END HF - &GW - SC_GW0_ITER 2 - CORR_MOS_OCC 1 - CORR_MOS_VIRT 1 - RI_SIGMA_X FALSE - &END GW &END RI_RPA - &LOW_SCALING - MEMORY_CUT 1 - EPS_FILTER 1.0E-9 - &END - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &PBE + SCALE_C 1.0 + SCALE_X 1.0 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 8.000 8.000 8.000 + ABC [angstrom] 8.000 8.000 8.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gw-cubic/scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp b/tests/QS/regtest-gw-cubic/scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp index 7b0934c31e..3e2c8d5107 100644 --- a/tests/QS/regtest-gw-cubic/scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp +++ b/tests/QS/regtest-gw-cubic/scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp @@ -1,45 +1,40 @@ &GLOBAL - PROJECT G0W0_H2O_PBE0 PRINT_LEVEL MEDIUM + PROJECT G0W0_H2O_PBE0 RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &PBE - SCALE_X 0.7500000 - SCALE_C 1.0000000 - &END - &END XC_FUNCTIONAL &HF FRACTION 0.2500000 &SCREENING @@ -48,10 +43,23 @@ &END SCREENING &END HF &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 &LOW_SCALING MEMORY_CUT 1 - &END + &END LOW_SCALING &RI_RPA + RPA_NUM_QUAD_POINTS 5 + &GW + ANALYTIC_CONTINUATION PADE + CORR_MOS_OCC 1 + CORR_MOS_VIRT 1 + CROSSING_SEARCH BISECTION + EV_GW_ITER 2 + RI_SIGMA_X FALSE + SC_GW0_ITER 2 + UPDATE_XC_ENERGY + &END GW &HF FRACTION 1.0000000 &SCREENING @@ -59,43 +67,36 @@ SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF - RPA_NUM_QUAD_POINTS 5 - &GW - EV_GW_ITER 2 - SC_GW0_ITER 2 - CORR_MOS_OCC 1 - CORR_MOS_VIRT 1 - CROSSING_SEARCH BISECTION - ANALYTIC_CONTINUATION PADE - RI_SIGMA_X FALSE - UPDATE_XC_ENERGY - &END GW &END RI_RPA - MEMORY 200. - NUMBER_PROC 1 - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &PBE + SCALE_C 1.0000000 + SCALE_X 0.7500000 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 8.000 8.000 8.000 + ABC [angstrom] 8.000 8.000 8.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gw-ic-model/IC_no_wf_update.inp b/tests/QS/regtest-gw-ic-model/IC_no_wf_update.inp index c7b486b3e5..70cd3c936b 100644 --- a/tests/QS/regtest-gw-ic-model/IC_no_wf_update.inp +++ b/tests/QS/regtest-gw-ic-model/IC_no_wf_update.inp @@ -1,112 +1,113 @@ &GLOBAL - PROJECT RI_RPA_H2O_minimax PRINT_LEVEL MEDIUM + PROJECT RI_RPA_H2O_minimax RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS SORT_BASIS EXP - POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 30 + CUTOFF 100 + REL_CUTOFF 30 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER MT &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-5 MAX_SCF 100 + SCF_GUESS ATOMIC + &OT + MINIMIZER CG + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-5 + MAX_SCF 50 + &END OUTER_SCF &PRINT &RESTART OFF - &END - &END - &OT - MINIMIZER CG - PRECONDITIONER FULL_SINGLE_INVERSE - &END - &OUTER_SCF - EPS_SCF 1.0E-5 - MAX_SCF 50 - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS ERI_METHOD OS &END INTEGRALS + &LOW_SCALING + MEMORY_CUT 1 + &END LOW_SCALING &RI &RI_METRIC POTENTIAL_TYPE IDENTITY - &END - &END - &LOW_SCALING - MEMORY_CUT 1 - &END + &END RI_METRIC + &END RI &RI_RPA - RPA_NUM_QUAD_POINTS 5 MINIMAX + RPA_NUM_QUAD_POINTS 5 &GW CORR_MOS_OCC 3 CORR_MOS_VIRT 3 IC &IC - &END - &END + &END IC + &END GW &END RI_RPA - MEMORY 200. - NUMBER_PROC 1 - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 7.0 5.0 7.0 + ABC [angstrom] 7.0 5.0 7.0 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH + BASIS_SET DZVP-GTH BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + POTENTIAL GTH-PBE-q1 &END KIND &KIND C - BASIS_SET DZVP-GTH + BASIS_SET DZVP-GTH BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q4 + POTENTIAL GTH-PBE-q4 &END KIND &KIND HG - BASIS_SET DZVP-GTH + BASIS_SET DZVP-GTH BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 - GHOST TRUE ELEMENT H + GHOST TRUE + POTENTIAL GTH-PBE-q1 &END KIND &KIND CG - BASIS_SET DZVP-GTH + BASIS_SET DZVP-GTH BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q4 - GHOST TRUE ELEMENT C + GHOST TRUE + POTENTIAL GTH-PBE-q4 &END KIND &TOPOLOGY - COORD_FILE_NAME HCCH.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME HCCH.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gw-kpoints/G0W0_IH_SOC.inp b/tests/QS/regtest-gw-kpoints/G0W0_IH_SOC.inp index 68d15451ba..06020be782 100644 --- a/tests/QS/regtest-gw-kpoints/G0W0_IH_SOC.inp +++ b/tests/QS/regtest-gw-kpoints/G0W0_IH_SOC.inp @@ -1,37 +1,36 @@ &GLOBAL - PROJECT IH PRINT_LEVEL MEDIUM + PROJECT IH RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT - BASIS_SET_FILE_NAME HFX_BASIS - BASIS_SET_FILE_NAME ./REGTEST_BASIS_I + BASIS_SET_FILE_NAME BASIS_MOLOPT + BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME ./REGTEST_BASIS_I + POTENTIAL_FILE_NAME GTH_SOC_POTENTIALS SORT_BASIS EXP - POTENTIAL_FILE_NAME GTH_SOC_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-15 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC + ADDED_MOS -1 EPS_SCF 1.0E-5 MAX_SCF 100 - ADDED_MOS -1 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION &INTEGRALS SIZE_LATTICE_SUM 3 @@ -41,41 +40,43 @@ REGULARIZATION_RI 1.0E-3 &END LOW_SCALING &RI_RPA - RPA_NUM_QUAD_POINTS 6 + RPA_NUM_QUAD_POINTS 6 &GW - CORR_OCC 1 - CORR_VIRT 1 - RI_SIGMA_X - KPOINTS_SELF_ENERGY 2 2 1 - SOC PBE - SOC_ENERGY_WINDOW 10.0 + CORR_OCC 1 + CORR_VIRT 1 + KPOINTS_SELF_ENERGY 2 2 1 + RI_SIGMA_X + SOC PBE + SOC_ENERGY_WINDOW 10.0 &END GW &END RI_RPA - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 8.000 8.000 8.000 - MULTIPLE_UNIT_CELL 1 1 1 + ABC [angstrom] 8.000 8.000 8.000 + MULTIPLE_UNIT_CELL 1 1 1 PERIODIC YZ &END CELL - &KIND H - BASIS_SET ORB DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND I - BASIS_SET ORB SZV-MOLOPT-SR-GTH - BASIS_SET RI_AUX RI-dummy-regtest - POTENTIAL GTH-PBE-q7 - &END KIND - &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 - &END TOPOLOGY &COORD I 0.5 0.0 4.5 H 0.0 0.5 -4.5 &END COORD + &KIND H + BASIS_SET ORB DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND I + BASIS_SET ORB SZV-MOLOPT-SR-GTH + BASIS_SET RI_AUX RI-dummy-regtest + POTENTIAL GTH-PBE-q7 + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gw-kpoints/G0W0_kpoints_in_self_energy.inp b/tests/QS/regtest-gw-kpoints/G0W0_kpoints_in_self_energy.inp index 5dc636ea18..d23310819f 100644 --- a/tests/QS/regtest-gw-kpoints/G0W0_kpoints_in_self_energy.inp +++ b/tests/QS/regtest-gw-kpoints/G0W0_kpoints_in_self_energy.inp @@ -1,35 +1,34 @@ &GLOBAL - PROJECT G0W0_kpoints_from_Gamma PRINT_LEVEL MEDIUM + PROJECT G0W0_kpoints_from_Gamma RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS SORT_BASIS EXP - POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-15 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC + ADDED_MOS -1 EPS_SCF 1.0E-5 MAX_SCF 100 - ADDED_MOS -1 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION &INTEGRALS SIZE_LATTICE_SUM 3 @@ -39,45 +38,47 @@ REGULARIZATION_RI 1.0E-3 &END LOW_SCALING &RI_RPA - RPA_NUM_QUAD_POINTS 6 + RPA_NUM_QUAD_POINTS 6 &GW - CORR_OCC 1 - CORR_VIRT 1 - RI_SIGMA_X - KPOINTS_SELF_ENERGY 2 2 1 - &KPOINT_SET - SPECIAL_POINT 0.5 0.0 0.0 - SPECIAL_POINT 0.0 0.0 0.0 - NPOINTS 3 - &END + CORR_OCC 1 + CORR_VIRT 1 + KPOINTS_SELF_ENERGY 2 2 1 + RI_SIGMA_X + &KPOINT_SET + NPOINTS 3 + SPECIAL_POINT 0.5 0.0 0.0 + SPECIAL_POINT 0.0 0.0 0.0 + &END KPOINT_SET &END GW &END RI_RPA - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 8.000 8.000 8.000 - MULTIPLE_UNIT_CELL 1 1 1 + ABC [angstrom] 8.000 8.000 8.000 + MULTIPLE_UNIT_CELL 1 1 1 PERIODIC YZ &END CELL - &KIND H - BASIS_SET ORB DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET ORB DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 - &END KIND - &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 - &END TOPOLOGY &COORD H 0.0 -0.5 -4.5 O 0.5 0.0 4.5 H 0.0 0.5 -4.5 &END COORD + &KIND H + BASIS_SET ORB DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET ORB DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gw-kpoints/G0W0_kpoints_in_self_energy_RI_overlap.inp b/tests/QS/regtest-gw-kpoints/G0W0_kpoints_in_self_energy_RI_overlap.inp index 8c6e8ceed6..3bb3b01b30 100644 --- a/tests/QS/regtest-gw-kpoints/G0W0_kpoints_in_self_energy_RI_overlap.inp +++ b/tests/QS/regtest-gw-kpoints/G0W0_kpoints_in_self_energy_RI_overlap.inp @@ -1,35 +1,34 @@ &GLOBAL - PROJECT G0W0_kpoints_from_Gamma PRINT_LEVEL MEDIUM + PROJECT G0W0_kpoints_from_Gamma RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS SORT_BASIS EXP - POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-15 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC + ADDED_MOS -1 EPS_SCF 1.0E-5 MAX_SCF 100 - ADDED_MOS -1 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION &INTEGRALS SIZE_LATTICE_SUM 3 @@ -44,45 +43,47 @@ &END RI_METRIC &END RI &RI_RPA - RPA_NUM_QUAD_POINTS 6 + RPA_NUM_QUAD_POINTS 6 &GW - CORR_OCC 1 - CORR_VIRT 1 - RI_SIGMA_X - KPOINTS_SELF_ENERGY 2 2 1 - &KPOINT_SET - SPECIAL_POINT 0.5 0.0 0.0 - SPECIAL_POINT 0.0 0.0 0.0 - NPOINTS 3 - &END + CORR_OCC 1 + CORR_VIRT 1 + KPOINTS_SELF_ENERGY 2 2 1 + RI_SIGMA_X + &KPOINT_SET + NPOINTS 3 + SPECIAL_POINT 0.5 0.0 0.0 + SPECIAL_POINT 0.0 0.0 0.0 + &END KPOINT_SET &END GW &END RI_RPA - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 8.000 8.000 8.000 - MULTIPLE_UNIT_CELL 1 1 1 + ABC [angstrom] 8.000 8.000 8.000 + MULTIPLE_UNIT_CELL 1 1 1 PERIODIC YZ &END CELL - &KIND H - BASIS_SET ORB DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET ORB DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 - &END KIND - &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 - &END TOPOLOGY &COORD H 0.0 -0.5 -4.5 O 0.5 0.0 4.5 H 0.0 0.5 -4.5 &END COORD + &KIND H + BASIS_SET ORB DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET ORB DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gw-kpoints/G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX.inp b/tests/QS/regtest-gw-kpoints/G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX.inp index f09c411dd2..dad3af100b 100644 --- a/tests/QS/regtest-gw-kpoints/G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX.inp +++ b/tests/QS/regtest-gw-kpoints/G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX.inp @@ -1,39 +1,38 @@ &GLOBAL - PROJECT G0W0_kpoints_from_Gamma PRINT_LEVEL MEDIUM + PROJECT G0W0_kpoints_from_Gamma RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS SORT_BASIS EXP - POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-15 + METHOD GPW &END QS &SCF - SCF_GUESS RESTART + ADDED_MOS -1 EPS_SCF 1.0E-5 MAX_SCF 100 + SCF_GUESS RESTART &PRINT &RESTART ON - &END - &END - ADDED_MOS -1 + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION &INTEGRALS SIZE_LATTICE_SUM 3 @@ -42,64 +41,66 @@ KPOINTS 4 1 4 &END LOW_SCALING &RI_RPA - RPA_NUM_QUAD_POINTS 6 + RPA_NUM_QUAD_POINTS 6 &GW - CORR_OCC 1 - CORR_VIRT 1 - CROSSING_SEARCH NEWTON - ANALYTIC_CONTINUATION TWO_POLE - RI_SIGMA_X FALSE - KPOINTS_SELF_ENERGY 2 2 1 - &KPOINT_SET - SPECIAL_POINT 0.5 0.0 0.0 - SPECIAL_POINT 0.0 0.0 0.0 - NPOINTS 3 - &END + ANALYTIC_CONTINUATION TWO_POLE + CORR_OCC 1 + CORR_VIRT 1 + CROSSING_SEARCH NEWTON + KPOINTS_SELF_ENERGY 2 2 1 + RI_SIGMA_X FALSE + &KPOINT_SET + NPOINTS 3 + SPECIAL_POINT 0.5 0.0 0.0 + SPECIAL_POINT 0.0 0.0 0.0 + &END KPOINT_SET &END GW &HF FRACTION 1.0 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 3.9 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + ! In MB per MPI rank.. use as much as need to get in-core operation + MAX_MEMORY 0 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P TRUE - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 3.9 - T_C_G_DATA t_c_g.dat - &END - &MEMORY - ! In MB per MPI rank.. use as much as need to get in-core operation - MAX_MEMORY 0 - EPS_STORAGE_SCALING 0.1 - &END - &END + &END SCREENING + &END HF &END RI_RPA - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 8.000 8.000 8.000 - MULTIPLE_UNIT_CELL 1 1 1 + ABC [angstrom] 8.000 8.000 8.000 + MULTIPLE_UNIT_CELL 1 1 1 PERIODIC XZ &END CELL - &KIND H - BASIS_SET ORB DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET ORB DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 - &END KIND - &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 - &END TOPOLOGY &COORD H 0.0 -0.5 -4.5 O 0.5 0.0 4.5 H 0.0 0.5 -4.5 &END COORD + &KIND H + BASIS_SET ORB DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET ORB DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gw-kpoints/G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX_ADMM.inp b/tests/QS/regtest-gw-kpoints/G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX_ADMM.inp index 9441913882..6fa27c930e 100644 --- a/tests/QS/regtest-gw-kpoints/G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX_ADMM.inp +++ b/tests/QS/regtest-gw-kpoints/G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX_ADMM.inp @@ -1,61 +1,60 @@ &GLOBAL - PROJECT G0W0_kpoints_from_Gamma PRINT_LEVEL MEDIUM + PROJECT G0W0_kpoints_from_Gamma RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - BASIS_SET_FILE_NAME BASIS_ADMM + BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME GTH_POTENTIALS SORT_BASIS EXP - POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-15 + METHOD GPW &END QS &SCF - SCF_GUESS RESTART + ADDED_MOS -1 EPS_SCF 1.0E-5 MAX_SCF 100 + SCF_GUESS RESTART &PRINT &RESTART ON - &END - &END - ADDED_MOS -1 + &END RESTART + &END PRINT &END SCF - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD NONE - &END AUXILIARY_DENSITY_MATRIX_METHOD &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &HF FRACTION 0.0 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 3.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + ! In MB per MPI rank.. use as much as need to get in-core operation + MAX_MEMORY 0 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-3 SCREEN_ON_INITIAL_P TRUE - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 3.0 - T_C_G_DATA t_c_g.dat - &END - &MEMORY - ! In MB per MPI rank.. use as much as need to get in-core operation - MAX_MEMORY 0 - EPS_STORAGE_SCALING 0.1 - &END - &END + &END SCREENING + &END HF &WF_CORRELATION &INTEGRALS SIZE_LATTICE_SUM 3 @@ -64,67 +63,69 @@ KPOINTS 4 1 4 &END LOW_SCALING &RI_RPA - RPA_NUM_QUAD_POINTS 6 ADMM + RPA_NUM_QUAD_POINTS 6 &GW - CORR_OCC 1 - CORR_VIRT 1 - CROSSING_SEARCH NEWTON - ANALYTIC_CONTINUATION TWO_POLE - RI_SIGMA_X FALSE - KPOINTS_SELF_ENERGY 2 2 1 - &KPOINT_SET - SPECIAL_POINT 0.5 0.0 0.0 - SPECIAL_POINT 0.0 0.0 0.0 - NPOINTS 3 - &END + ANALYTIC_CONTINUATION TWO_POLE + CORR_OCC 1 + CORR_VIRT 1 + CROSSING_SEARCH NEWTON + KPOINTS_SELF_ENERGY 2 2 1 + RI_SIGMA_X FALSE + &KPOINT_SET + NPOINTS 3 + SPECIAL_POINT 0.5 0.0 0.0 + SPECIAL_POINT 0.0 0.0 0.0 + &END KPOINT_SET &END GW &HF FRACTION 1.0 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 3.9 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + ! In MB per MPI rank.. use as much as need to get in-core operation + MAX_MEMORY 0 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P TRUE - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 3.9 - T_C_G_DATA t_c_g.dat - &END - &MEMORY - ! In MB per MPI rank.. use as much as need to get in-core operation - MAX_MEMORY 0 - EPS_STORAGE_SCALING 0.1 - &END - &END + &END SCREENING + &END HF &END RI_RPA - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 8.000 8.000 8.000 - MULTIPLE_UNIT_CELL 1 1 1 + ABC [angstrom] 8.000 8.000 8.000 + MULTIPLE_UNIT_CELL 1 1 1 PERIODIC XZ &END CELL - &KIND H - BASIS_SET ORB DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - BASIS_SET AUX_FIT cFIT3 - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET ORB DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - BASIS_SET AUX_FIT cFIT3 - POTENTIAL GTH-PBE-q6 - &END KIND - &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 - &END TOPOLOGY &COORD H 0.0 -0.5 -4.5 O 0.5 0.0 4.5 H 0.0 0.5 -4.5 &END COORD + &KIND H + BASIS_SET ORB DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + BASIS_SET AUX_FIT cFIT3 + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET ORB DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + BASIS_SET AUX_FIT cFIT3 + POTENTIAL GTH-PBE-q6 + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gw-kpoints/G0W0_kpoints_in_self_energy_at_HSE06.inp b/tests/QS/regtest-gw-kpoints/G0W0_kpoints_in_self_energy_at_HSE06.inp index 289dfb731f..ce165151ce 100644 --- a/tests/QS/regtest-gw-kpoints/G0W0_kpoints_in_self_energy_at_HSE06.inp +++ b/tests/QS/regtest-gw-kpoints/G0W0_kpoints_in_self_energy_at_HSE06.inp @@ -1,57 +1,47 @@ &GLOBAL - PROJECT kp_GW PRINT_LEVEL MEDIUM + PROJECT kp_GW RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS SORT_BASIS EXP - POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-15 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC + ADDED_MOS -1 EPS_SCF 1.0E-5 MAX_SCF 100 - ADDED_MOS -1 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL - &XWPBE - SCALE_X -0.25 - SCALE_X0 1.0 - OMEGA 0.11 - &END - &PBE - SCALE_X 0.0 - SCALE_C 1.0 - &END PBE - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + OMEGA 0.11 + POTENTIAL_TYPE SHORTRANGE + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 10 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-10 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE SHORTRANGE - OMEGA 0.11 - &END - &MEMORY - MAX_MEMORY 10 - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF &WF_CORRELATION &INTEGRALS SIZE_LATTICE_SUM 3 @@ -61,45 +51,56 @@ REGULARIZATION_RI 1.0E-3 &END LOW_SCALING &RI_RPA - RPA_NUM_QUAD_POINTS 6 + RPA_NUM_QUAD_POINTS 6 &GW - CORR_OCC 1 - CORR_VIRT 1 - RI_SIGMA_X - KPOINTS_SELF_ENERGY 2 2 1 - &KPOINT_SET - SPECIAL_POINT 0.5 0.0 0.0 - SPECIAL_POINT 0.0 0.0 0.0 - NPOINTS 3 - &END + CORR_OCC 1 + CORR_VIRT 1 + KPOINTS_SELF_ENERGY 2 2 1 + RI_SIGMA_X + &KPOINT_SET + NPOINTS 3 + SPECIAL_POINT 0.5 0.0 0.0 + SPECIAL_POINT 0.0 0.0 0.0 + &END KPOINT_SET &END GW &END RI_RPA - &END + &END WF_CORRELATION + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.0 + &END PBE + &XWPBE + OMEGA 0.11 + SCALE_X -0.25 + SCALE_X0 1.0 + &END XWPBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 8.000 8.000 8.000 - MULTIPLE_UNIT_CELL 1 1 1 + ABC [angstrom] 8.000 8.000 8.000 + MULTIPLE_UNIT_CELL 1 1 1 PERIODIC YZ &END CELL - &KIND H - BASIS_SET ORB DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET ORB DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 - &END KIND - &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 - &END TOPOLOGY &COORD H 0.0 -0.5 -4.5 O 0.5 0.0 4.5 H 0.0 0.5 -4.5 &END COORD + &KIND H + BASIS_SET ORB DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET ORB DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gw-kpoints/G0W0_kpoints_in_self_energy_gap_printing.inp b/tests/QS/regtest-gw-kpoints/G0W0_kpoints_in_self_energy_gap_printing.inp index 77f14c4cd8..11d0ec64ad 100644 --- a/tests/QS/regtest-gw-kpoints/G0W0_kpoints_in_self_energy_gap_printing.inp +++ b/tests/QS/regtest-gw-kpoints/G0W0_kpoints_in_self_energy_gap_printing.inp @@ -1,35 +1,34 @@ &GLOBAL - PROJECT G0W0_kpoints_from_Gamma PRINT_LEVEL MEDIUM + PROJECT G0W0_kpoints_from_Gamma RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS SORT_BASIS EXP - POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-15 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC + ADDED_MOS -1 EPS_SCF 1.0E-5 MAX_SCF 100 - ADDED_MOS -1 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION &INTEGRALS SIZE_LATTICE_SUM 3 @@ -39,53 +38,55 @@ REGULARIZATION_RI 1.0E-3 &END LOW_SCALING &RI_RPA - RPA_NUM_QUAD_POINTS 6 + RPA_NUM_QUAD_POINTS 6 &GW - CORR_OCC 1 - CORR_VIRT 1 - RI_SIGMA_X - KPOINTS_SELF_ENERGY 2 2 1 - &KPOINT_SET - SPECIAL_POINT 0.5 0.0 0.0 - SPECIAL_POINT 0.0 0.0 0.0 - NPOINTS 3 - &END - &PRINT - &LOCAL_BANDGAP - ENERGY_WINDOW 2.0 + CORR_OCC 1 + CORR_VIRT 1 + KPOINTS_SELF_ENERGY 2 2 1 + RI_SIGMA_X + &KPOINT_SET + NPOINTS 3 + SPECIAL_POINT 0.5 0.0 0.0 + SPECIAL_POINT 0.0 0.0 0.0 + &END KPOINT_SET + &PRINT + &LOCAL_BANDGAP ENERGY_SPACING 0.5 + ENERGY_WINDOW 2.0 LDOS_THRESHOLD_GAP 0.03 STRIDE 4 4 4 - &END LOCAL_BANDGAP - &END PRINT + &END LOCAL_BANDGAP + &END PRINT &END GW &END RI_RPA - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 5.00 5.00 7.0 - MULTIPLE_UNIT_CELL 1 1 1 + ABC [angstrom] 5.00 5.00 7.0 + MULTIPLE_UNIT_CELL 1 1 1 PERIODIC YZ &END CELL - &KIND H - BASIS_SET ORB DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET ORB DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 - &END KIND - &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 - &END TOPOLOGY &COORD H 0.0 -0.5 -3.5 O 0.5 0.0 3.5 H 0.0 0.5 -3.5 &END COORD + &KIND H + BASIS_SET ORB DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET ORB DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gw-kpoints/G0W0_kpoints_in_self_energy_open_shell.inp b/tests/QS/regtest-gw-kpoints/G0W0_kpoints_in_self_energy_open_shell.inp index 211287898b..7e1f078275 100644 --- a/tests/QS/regtest-gw-kpoints/G0W0_kpoints_in_self_energy_open_shell.inp +++ b/tests/QS/regtest-gw-kpoints/G0W0_kpoints_in_self_energy_open_shell.inp @@ -1,41 +1,40 @@ &GLOBAL - PROJECT GW_kp_open_shell PRINT_LEVEL MEDIUM + PROJECT GW_kp_open_shell RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME HFX_BASIS - SORT_BASIS EXP - POTENTIAL_FILE_NAME GTH_POTENTIALS - UKS MULTIPLICITY 2 + POTENTIAL_FILE_NAME GTH_POTENTIALS + SORT_BASIS EXP + UKS + &MGRID + CUTOFF 100 + REL_CUTOFF 20 + &END MGRID &POISSON PERIODIC NONE PSOLVER MT - &END - &MGRID - CUTOFF 100 - REL_CUTOFF 20 - &END MGRID + &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-15 + METHOD GPW &END QS &SCF - SCF_GUESS RESTART EPS_SCF 1.0E-5 MAX_SCF 100 -! ADDED_MOS -1 + SCF_GUESS RESTART + ! ADDED_MOS -1 &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION &INTEGRALS SIZE_LATTICE_SUM 2 @@ -45,40 +44,42 @@ REGULARIZATION_RI 1.0E-3 &END LOW_SCALING &RI_RPA - RPA_NUM_QUAD_POINTS 6 + RPA_NUM_QUAD_POINTS 6 &GW - CORR_OCC 1 - CORR_VIRT 1 - RI_SIGMA_X - KPOINTS_SELF_ENERGY 2 2 1 - &KPOINT_SET - SPECIAL_POINT 0.5 0.0 0.0 - SPECIAL_POINT 0.0 0.0 0.0 - NPOINTS 3 - &END + CORR_OCC 1 + CORR_VIRT 1 + KPOINTS_SELF_ENERGY 2 2 1 + RI_SIGMA_X + &KPOINT_SET + NPOINTS 3 + SPECIAL_POINT 0.5 0.0 0.0 + SPECIAL_POINT 0.0 0.0 0.0 + &END KPOINT_SET &END GW &END RI_RPA - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 8.0 8.0 8.0 - MULTIPLE_UNIT_CELL 1 1 1 + ABC [angstrom] 8.0 8.0 8.0 + MULTIPLE_UNIT_CELL 1 1 1 PERIODIC YZ &END CELL + &COORD + H 10.0 10.0 10.0 + H 9.5 10.0 10.0 + H 10.5 10.0 10.0 + &END COORD &KIND H BASIS_SET DZVP-GTH BASIS_SET RI_AUX RI_DZVP-GTH POTENTIAL GTH-PBE-q1 &END KIND &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 + MULTIPLE_UNIT_CELL 1 1 1 &END TOPOLOGY - &COORD -H 10.0 10.0 10.0 -H 9.5 10.0 10.0 -H 10.5 10.0 10.0 - &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gw/G0W0_H2O_PBE0.inp b/tests/QS/regtest-gw/G0W0_H2O_PBE0.inp index 4e3f4d41b0..a31b5644a1 100644 --- a/tests/QS/regtest-gw/G0W0_H2O_PBE0.inp +++ b/tests/QS/regtest-gw/G0W0_H2O_PBE0.inp @@ -1,45 +1,40 @@ &GLOBAL - PROJECT G0W0_H2O_PBE0 PRINT_LEVEL MEDIUM + PROJECT G0W0_H2O_PBE0 RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &PBE - SCALE_X 0.7500000 - SCALE_C 1.0000000 - &END - &END XC_FUNCTIONAL &HF FRACTION 0.2500000 &SCREENING @@ -48,13 +43,27 @@ &END SCREENING &END HF &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS - &WFC_GPW - CUTOFF 100 - REL_CUTOFF 20 - &END WFC_GPW + &WFC_GPW + CUTOFF 100 + REL_CUTOFF 20 + &END WFC_GPW &END INTEGRALS &RI_RPA + RPA_NUM_QUAD_POINTS 10 + &GW + ANALYTIC_CONTINUATION TWO_POLE + CORR_MOS_OCC 10 + CORR_MOS_VIRT 10 + CROSSING_SEARCH Z_SHOT + EV_GW_ITER 1 + FERMI_LEVEL_OFFSET 2.0E-2 + NUMB_POLES 2 + RI_SIGMA_X FALSE + UPDATE_XC_ENERGY + &END GW &HF FRACTION 1.0000000 &SCREENING @@ -62,44 +71,36 @@ SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF - RPA_NUM_QUAD_POINTS 10 - &GW - CORR_MOS_OCC 10 - CORR_MOS_VIRT 10 - ANALYTIC_CONTINUATION TWO_POLE - NUMB_POLES 2 - CROSSING_SEARCH Z_SHOT - FERMI_LEVEL_OFFSET 2.0E-2 - EV_GW_ITER 1 - UPDATE_XC_ENERGY - RI_SIGMA_X FALSE - &END GW &END RI_RPA - MEMORY 200. - NUMBER_PROC 1 - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &PBE + SCALE_C 1.0000000 + SCALE_X 0.7500000 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 6.000 6.000 6.000 + ABC [angstrom] 6.000 6.000 6.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gw/G0W0_H2O_PBE0_ADMM.inp b/tests/QS/regtest-gw/G0W0_H2O_PBE0_ADMM.inp index e0be8d2132..d889f706f0 100644 --- a/tests/QS/regtest-gw/G0W0_H2O_PBE0_ADMM.inp +++ b/tests/QS/regtest-gw/G0W0_H2O_PBE0_ADMM.inp @@ -1,46 +1,45 @@ &GLOBAL - PROJECT G0W0_H2O_PBE0_ADMM PRINT_LEVEL MEDIUM + PROJECT G0W0_H2O_PBE0_ADMM RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME HFX_BASIS BASIS_SET_FILE_NAME BASIS_ADMM POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &PBE - SCALE_X 0.7500000 - SCALE_C 1.0000000 - &END - &END XC_FUNCTIONAL &HF FRACTION 0.2500000 &SCREENING @@ -49,14 +48,28 @@ &END SCREENING &END HF &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS - &WFC_GPW - CUTOFF 100 - REL_CUTOFF 20 - &END WFC_GPW + &WFC_GPW + CUTOFF 100 + REL_CUTOFF 20 + &END WFC_GPW &END INTEGRALS &RI_RPA ADMM + RPA_NUM_QUAD_POINTS 10 + &GW + ANALYTIC_CONTINUATION TWO_POLE + CORR_MOS_OCC 10 + CORR_MOS_VIRT 10 + CROSSING_SEARCH Z_SHOT + EV_GW_ITER 1 + FERMI_LEVEL_OFFSET 2.0E-2 + NUMB_POLES 2 + RI_SIGMA_X FALSE + UPDATE_XC_ENERGY + &END GW &HF FRACTION 1.0000000 &SCREENING @@ -64,31 +77,19 @@ SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF - RPA_NUM_QUAD_POINTS 10 - &GW - CORR_MOS_OCC 10 - CORR_MOS_VIRT 10 - ANALYTIC_CONTINUATION TWO_POLE - NUMB_POLES 2 - CROSSING_SEARCH Z_SHOT - FERMI_LEVEL_OFFSET 2.0E-2 - EV_GW_ITER 1 - UPDATE_XC_ENERGY - RI_SIGMA_X FALSE - &END GW &END RI_RPA - MEMORY 200. - NUMBER_PROC 1 - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &PBE + SCALE_C 1.0000000 + SCALE_X 0.7500000 + &END PBE + &END XC_FUNCTIONAL &END XC - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD NONE - &END AUXILIARY_DENSITY_MATRIX_METHOD &END DFT &SUBSYS &CELL - ABC [angstrom] 6.000 6.000 6.000 + ABC [angstrom] 6.000 6.000 6.000 PERIODIC NONE &END CELL &KIND H @@ -104,10 +105,10 @@ POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gw/G0W0_H2O_PBE_ADMM.inp b/tests/QS/regtest-gw/G0W0_H2O_PBE_ADMM.inp index c602db3245..e63a42000c 100644 --- a/tests/QS/regtest-gw/G0W0_H2O_PBE_ADMM.inp +++ b/tests/QS/regtest-gw/G0W0_H2O_PBE_ADMM.inp @@ -1,51 +1,68 @@ &GLOBAL - PROJECT G0W0_H2O_PBE_ADMM PRINT_LEVEL MEDIUM + PROJECT G0W0_H2O_PBE_ADMM RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME HFX_BASIS BASIS_SET_FILE_NAME BASIS_ADMM POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS - &WFC_GPW - CUTOFF 100 - REL_CUTOFF 20 - &END WFC_GPW + &WFC_GPW + CUTOFF 100 + REL_CUTOFF 20 + &END WFC_GPW &END INTEGRALS &RI_RPA ADMM + RPA_NUM_QUAD_POINTS 10 + &GW + ANALYTIC_CONTINUATION TWO_POLE + CORR_MOS_OCC 10 + CORR_MOS_VIRT 10 + CROSSING_SEARCH Z_SHOT + EV_GW_ITER 1 + FERMI_LEVEL_OFFSET 2.0E-2 + NUMB_POLES 2 + RI_SIGMA_X FALSE + UPDATE_XC_ENERGY + &END GW &HF FRACTION 1.0000000 &SCREENING @@ -53,31 +70,15 @@ SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF - RPA_NUM_QUAD_POINTS 10 - &GW - CORR_MOS_OCC 10 - CORR_MOS_VIRT 10 - ANALYTIC_CONTINUATION TWO_POLE - NUMB_POLES 2 - CROSSING_SEARCH Z_SHOT - FERMI_LEVEL_OFFSET 2.0E-2 - EV_GW_ITER 1 - UPDATE_XC_ENERGY - RI_SIGMA_X FALSE - &END GW &END RI_RPA - MEMORY 200. - NUMBER_PROC 1 - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD NONE - &END AUXILIARY_DENSITY_MATRIX_METHOD &END DFT &SUBSYS &CELL - ABC [angstrom] 6.000 6.000 6.000 + ABC [angstrom] 6.000 6.000 6.000 PERIODIC NONE &END CELL &KIND H @@ -93,10 +94,10 @@ POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gw/G0W0_H2O_PBE_pade.inp b/tests/QS/regtest-gw/G0W0_H2O_PBE_pade.inp index b08772bc7b..80229b4b51 100644 --- a/tests/QS/regtest-gw/G0W0_H2O_PBE_pade.inp +++ b/tests/QS/regtest-gw/G0W0_H2O_PBE_pade.inp @@ -1,53 +1,61 @@ &GLOBAL - PROJECT G0W0_H2O_PBE_pade PRINT_LEVEL MEDIUM + PROJECT G0W0_H2O_PBE_pade RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &PBE - SCALE_X 1.0000000 - SCALE_C 1.0000000 - &END - &END XC_FUNCTIONAL &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS - &WFC_GPW - CUTOFF 100 - REL_CUTOFF 20 - &END WFC_GPW + &WFC_GPW + CUTOFF 100 + REL_CUTOFF 20 + &END WFC_GPW &END INTEGRALS &RI_RPA + RPA_NUM_QUAD_POINTS 10 + &GW + ANALYTIC_CONTINUATION PADE + CORR_MOS_OCC 10 + CORR_MOS_VIRT 10 + CROSSING_SEARCH NEWTON + EV_GW_ITER 1 + FERMI_LEVEL_OFFSET 2.0E-2 + NPARAM_PADE 16 + RI_SIGMA_X FALSE + &END GW &HF FRACTION 1.0000000 &SCREENING @@ -55,43 +63,36 @@ SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF - RPA_NUM_QUAD_POINTS 10 - &GW - CORR_MOS_OCC 10 - CORR_MOS_VIRT 10 - ANALYTIC_CONTINUATION PADE - NPARAM_PADE 16 - CROSSING_SEARCH NEWTON - FERMI_LEVEL_OFFSET 2.0E-2 - EV_GW_ITER 1 - RI_SIGMA_X FALSE - &END GW &END RI_RPA - MEMORY 200. - NUMBER_PROC 1 - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &PBE + SCALE_C 1.0000000 + SCALE_X 1.0000000 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 6.000 6.000 6.000 + ABC [angstrom] 6.000 6.000 6.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gw/G0W0_H2O_PBE_periodic.inp b/tests/QS/regtest-gw/G0W0_H2O_PBE_periodic.inp index 8b6e7d7e20..8b7e541536 100644 --- a/tests/QS/regtest-gw/G0W0_H2O_PBE_periodic.inp +++ b/tests/QS/regtest-gw/G0W0_H2O_PBE_periodic.inp @@ -1,53 +1,70 @@ &GLOBAL - PROJECT G0W0_H2O_PBE_periodic PRINT_LEVEL MEDIUM + PROJECT G0W0_H2O_PBE_periodic RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &PBE - SCALE_X 1.0000000 - SCALE_C 1.0000000 - &END - &END XC_FUNCTIONAL &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS - &WFC_GPW - CUTOFF 100 - REL_CUTOFF 20 - &END WFC_GPW + &WFC_GPW + CUTOFF 100 + REL_CUTOFF 20 + &END WFC_GPW &END INTEGRALS &RI_RPA + RPA_NUM_QUAD_POINTS 40 + &GW + ANALYTIC_CONTINUATION TWO_POLE + CORR_MOS_OCC 10 + CORR_MOS_VIRT 10 + CROSSING_SEARCH Z_SHOT + EV_GW_ITER 3 + FERMI_LEVEL_OFFSET 2.0E-2 + NUMB_POLES 2 + ! the periodic correction is an old method that is not recommended to use + PERIODIC_CORRECTION + RI_SIGMA_X FALSE + UPDATE_XC_ENERGY + &PERIODIC_CORRECTION + DO_AUX_BAS_GW + EXTRAPOLATE + KPOINTS 12 12 12 + NUM_KP_GRIDS 1 + &END PERIODIC_CORRECTION + &END GW &HF FRACTION 1.0000000 &SCREENING @@ -55,54 +72,38 @@ SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF - RPA_NUM_QUAD_POINTS 40 - &GW - CORR_MOS_OCC 10 - CORR_MOS_VIRT 10 - ANALYTIC_CONTINUATION TWO_POLE - NUMB_POLES 2 - CROSSING_SEARCH Z_SHOT - FERMI_LEVEL_OFFSET 2.0E-2 - EV_GW_ITER 3 - UPDATE_XC_ENERGY - RI_SIGMA_X FALSE - ! the periodic correction is an old method that is not recommended to use - PERIODIC_CORRECTION - &PERIODIC_CORRECTION - KPOINTS 12 12 12 - NUM_KP_GRIDS 1 - EXTRAPOLATE - DO_AUX_BAS_GW - &END PERIODIC_CORRECTION - &END GW &END RI_RPA - MEMORY 200. - NUMBER_PROC 1 - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &PBE + SCALE_C 1.0000000 + SCALE_X 1.0000000 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 3.500 3.500 3.500 + ABC [angstrom] 3.500 3.500 3.500 PERIODIC NONE &END CELL &KIND H - BASIS_SET cc-TZV2P-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - BASIS_SET AUX_GW DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET cc-TZV2P-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + BASIS_SET AUX_GW DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - BASIS_SET AUX_GW DZVP-GTH - POTENTIAL GTH-PBE-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + BASIS_SET AUX_GW DZVP-GTH + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gw/evGW_H2O_PBE.inp b/tests/QS/regtest-gw/evGW_H2O_PBE.inp index 7922d1f9a3..f106b8868d 100644 --- a/tests/QS/regtest-gw/evGW_H2O_PBE.inp +++ b/tests/QS/regtest-gw/evGW_H2O_PBE.inp @@ -1,53 +1,62 @@ &GLOBAL - PROJECT G0W0_H2O_PBE_ev_sc PRINT_LEVEL MEDIUM + PROJECT G0W0_H2O_PBE_ev_sc RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &PBE - SCALE_X 1.0000000 - SCALE_C 1.0000000 - &END - &END XC_FUNCTIONAL &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS - &WFC_GPW - CUTOFF 100 - REL_CUTOFF 20 - &END WFC_GPW + &WFC_GPW + CUTOFF 100 + REL_CUTOFF 20 + &END WFC_GPW &END INTEGRALS &RI_RPA + RPA_NUM_QUAD_POINTS 10 + &GW + ANALYTIC_CONTINUATION TWO_POLE + CORR_MOS_OCC 10 + CORR_MOS_VIRT 10 + CROSSING_SEARCH Z_SHOT + EV_GW_ITER 3 + FERMI_LEVEL_OFFSET 2.0E-2 + NUMB_POLES 2 + RI_SIGMA_X FALSE + UPDATE_XC_ENERGY + &END GW &HF FRACTION 1.0000000 &SCREENING @@ -55,44 +64,36 @@ SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF - RPA_NUM_QUAD_POINTS 10 - &GW - CORR_MOS_OCC 10 - CORR_MOS_VIRT 10 - ANALYTIC_CONTINUATION TWO_POLE - NUMB_POLES 2 - CROSSING_SEARCH Z_SHOT - FERMI_LEVEL_OFFSET 2.0E-2 - EV_GW_ITER 3 - UPDATE_XC_ENERGY - RI_SIGMA_X FALSE - &END GW &END RI_RPA - MEMORY 200. - NUMBER_PROC 1 - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &PBE + SCALE_C 1.0000000 + SCALE_X 1.0000000 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 6.000 6.000 6.000 + ABC [angstrom] 6.000 6.000 6.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gw/evGW_H2O_PBE_Fermi_level_offset.inp b/tests/QS/regtest-gw/evGW_H2O_PBE_Fermi_level_offset.inp index f4c4e3b383..f6445f9866 100644 --- a/tests/QS/regtest-gw/evGW_H2O_PBE_Fermi_level_offset.inp +++ b/tests/QS/regtest-gw/evGW_H2O_PBE_Fermi_level_offset.inp @@ -1,45 +1,40 @@ &GLOBAL - PROJECT G0W0_H2O_PBE0 PRINT_LEVEL MEDIUM + PROJECT G0W0_H2O_PBE0 RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &PBE - SCALE_X 0.7500000 - SCALE_C 1.0000000 - &END - &END XC_FUNCTIONAL &HF FRACTION 0.2500000 &SCREENING @@ -48,19 +43,30 @@ &END SCREENING &END HF &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 + &INTEGRALS + &WFC_GPW + &END WFC_GPW + &END INTEGRALS + &LOW_SCALING + MEMORY_CUT 1 + &END LOW_SCALING &RI &RI_METRIC POTENTIAL_TYPE IDENTITY - &END - &END - &INTEGRALS - &WFC_GPW - &END WFC_GPW - &END INTEGRALS - &LOW_SCALING - MEMORY_CUT 1 - &END + &END RI_METRIC + &END RI &RI_RPA + RPA_NUM_QUAD_POINTS 10 + &GW + CORR_MOS_OCC 10 + CORR_MOS_VIRT 10 + EV_GW_ITER 5 + FERMI_LEVEL_OFFSET 20.0 + RI_SIGMA_X FALSE + UPDATE_XC_ENERGY + &END GW &HF FRACTION 1.0000000 &SCREENING @@ -68,41 +74,36 @@ SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF - RPA_NUM_QUAD_POINTS 10 - &GW - CORR_MOS_OCC 10 - CORR_MOS_VIRT 10 - EV_GW_ITER 5 - FERMI_LEVEL_OFFSET 20.0 - UPDATE_XC_ENERGY - RI_SIGMA_X FALSE - &END GW &END RI_RPA - MEMORY 200. - NUMBER_PROC 1 - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &PBE + SCALE_C 1.0000000 + SCALE_X 0.7500000 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 8.000 8.000 8.000 + ABC [angstrom] 8.000 8.000 8.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gw/evGW_H2O_PBE_RI_HFX.inp b/tests/QS/regtest-gw/evGW_H2O_PBE_RI_HFX.inp index 164419c160..d20c4dba20 100644 --- a/tests/QS/regtest-gw/evGW_H2O_PBE_RI_HFX.inp +++ b/tests/QS/regtest-gw/evGW_H2O_PBE_RI_HFX.inp @@ -1,53 +1,62 @@ &GLOBAL - PROJECT G0W0_H2O_PBE_ev_sc_RI_HFX PRINT_LEVEL MEDIUM + PROJECT G0W0_H2O_PBE_ev_sc_RI_HFX RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &PBE - SCALE_X 1.0000000 - SCALE_C 1.0000000 - &END - &END XC_FUNCTIONAL &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS - &WFC_GPW - CUTOFF 100 - REL_CUTOFF 20 - &END WFC_GPW + &WFC_GPW + CUTOFF 100 + REL_CUTOFF 20 + &END WFC_GPW &END INTEGRALS &RI_RPA + RPA_NUM_QUAD_POINTS 10 + &GW + ANALYTIC_CONTINUATION TWO_POLE + CORR_MOS_OCC 10 + CORR_MOS_VIRT 10 + CROSSING_SEARCH Z_SHOT + EV_GW_ITER 3 + FERMI_LEVEL_OFFSET 2.0E-2 + NUMB_POLES 2 + RI_SIGMA_X + UPDATE_XC_ENERGY + &END GW &HF FRACTION 1.0000000 &SCREENING @@ -55,44 +64,36 @@ SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF - RPA_NUM_QUAD_POINTS 10 - &GW - CORR_MOS_OCC 10 - CORR_MOS_VIRT 10 - ANALYTIC_CONTINUATION TWO_POLE - NUMB_POLES 2 - CROSSING_SEARCH Z_SHOT - FERMI_LEVEL_OFFSET 2.0E-2 - EV_GW_ITER 3 - RI_SIGMA_X - UPDATE_XC_ENERGY - &END GW &END RI_RPA - MEMORY 200. - NUMBER_PROC 1 - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &PBE + SCALE_C 1.0000000 + SCALE_X 1.0000000 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 6.000 6.000 6.000 + ABC [angstrom] 6.000 6.000 6.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gw/evGW_H2O_PBE_RI_HFX_svd.inp b/tests/QS/regtest-gw/evGW_H2O_PBE_RI_HFX_svd.inp index d91c6afe42..557e0a2d77 100644 --- a/tests/QS/regtest-gw/evGW_H2O_PBE_RI_HFX_svd.inp +++ b/tests/QS/regtest-gw/evGW_H2O_PBE_RI_HFX_svd.inp @@ -1,53 +1,65 @@ &GLOBAL - PROJECT G0W0_H2O_PBE_ev_sc_RI_HFX_svd PRINT_LEVEL MEDIUM + PROJECT G0W0_H2O_PBE_ev_sc_RI_HFX_svd RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &PBE - SCALE_X 1.0000000 - SCALE_C 1.0000000 - &END - &END XC_FUNCTIONAL &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS - &WFC_GPW - CUTOFF 100 - REL_CUTOFF 20 - &END WFC_GPW + &WFC_GPW + CUTOFF 100 + REL_CUTOFF 20 + &END WFC_GPW &END INTEGRALS + &RI + DO_SVD + &END RI &RI_RPA + RPA_NUM_QUAD_POINTS 10 + &GW + ANALYTIC_CONTINUATION TWO_POLE + CORR_MOS_OCC 10 + CORR_MOS_VIRT 10 + CROSSING_SEARCH Z_SHOT + EV_GW_ITER 3 + FERMI_LEVEL_OFFSET 2.0E-2 + NUMB_POLES 2 + RI_SIGMA_X + UPDATE_XC_ENERGY + &END GW &HF FRACTION 1.0000000 &SCREENING @@ -55,47 +67,36 @@ SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF - RPA_NUM_QUAD_POINTS 10 - &GW - CORR_MOS_OCC 10 - CORR_MOS_VIRT 10 - ANALYTIC_CONTINUATION TWO_POLE - NUMB_POLES 2 - CROSSING_SEARCH Z_SHOT - FERMI_LEVEL_OFFSET 2.0E-2 - EV_GW_ITER 3 - RI_SIGMA_X - UPDATE_XC_ENERGY - &END GW &END RI_RPA - MEMORY 200. - NUMBER_PROC 1 - &RI - DO_SVD - &END RI - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &PBE + SCALE_C 1.0000000 + SCALE_X 1.0000000 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 6.000 6.000 6.000 + ABC [angstrom] 6.000 6.000 6.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gw/evGW_OH_PBE.inp b/tests/QS/regtest-gw/evGW_OH_PBE.inp index 98d0948ee5..cd291ef499 100644 --- a/tests/QS/regtest-gw/evGW_OH_PBE.inp +++ b/tests/QS/regtest-gw/evGW_OH_PBE.inp @@ -1,55 +1,64 @@ &GLOBAL - PROJECT G0W0_OH_PBE_ev_sc PRINT_LEVEL MEDIUM + PROJECT G0W0_OH_PBE_ev_sc RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - UKS + BASIS_SET_FILE_NAME HFX_BASIS MULTIPLICITY 2 - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME GTH_POTENTIALS + POTENTIAL_FILE_NAME GTH_POTENTIALS + UKS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &PBE - SCALE_X 1.0000000 - SCALE_C 1.0000000 - &END - &END XC_FUNCTIONAL &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS - &WFC_GPW - CUTOFF 100 - REL_CUTOFF 20 - &END WFC_GPW + &WFC_GPW + CUTOFF 100 + REL_CUTOFF 20 + &END WFC_GPW &END INTEGRALS &RI_RPA + RPA_NUM_QUAD_POINTS 10 + &GW + ANALYTIC_CONTINUATION TWO_POLE + CORR_MOS_OCC 10 + CORR_MOS_VIRT 10 + CROSSING_SEARCH Z_SHOT + EV_GW_ITER 3 + FERMI_LEVEL_OFFSET 2.0E-2 + NUMB_POLES 2 + RI_SIGMA_X FALSE + UPDATE_XC_ENERGY + &END GW &HF FRACTION 1.0000000 &SCREENING @@ -57,44 +66,36 @@ SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF - RPA_NUM_QUAD_POINTS 10 - &GW - CORR_MOS_OCC 10 - CORR_MOS_VIRT 10 - NUMB_POLES 2 - ANALYTIC_CONTINUATION TWO_POLE - CROSSING_SEARCH Z_SHOT - FERMI_LEVEL_OFFSET 2.0E-2 - EV_GW_ITER 3 - UPDATE_XC_ENERGY - RI_SIGMA_X FALSE - &END GW &END RI_RPA - MEMORY 200. - NUMBER_PROC 1 - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &PBE + SCALE_C 1.0000000 + SCALE_X 1.0000000 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 6.000 6.000 6.000 + ABC [angstrom] 6.000 6.000 6.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME OH_radical_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME OH_radical_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gw/evGW_OH_PBE_svd.inp b/tests/QS/regtest-gw/evGW_OH_PBE_svd.inp index 73da9f3734..02e1463c2b 100644 --- a/tests/QS/regtest-gw/evGW_OH_PBE_svd.inp +++ b/tests/QS/regtest-gw/evGW_OH_PBE_svd.inp @@ -1,55 +1,67 @@ &GLOBAL - PROJECT G0W0_OH_PBE_ev_sc_svd PRINT_LEVEL MEDIUM + PROJECT G0W0_OH_PBE_ev_sc_svd RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - UKS + BASIS_SET_FILE_NAME HFX_BASIS MULTIPLICITY 2 - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME GTH_POTENTIALS + POTENTIAL_FILE_NAME GTH_POTENTIALS + UKS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &PBE - SCALE_X 1.0000000 - SCALE_C 1.0000000 - &END - &END XC_FUNCTIONAL &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS - &WFC_GPW - CUTOFF 100 - REL_CUTOFF 20 - &END WFC_GPW + &WFC_GPW + CUTOFF 100 + REL_CUTOFF 20 + &END WFC_GPW &END INTEGRALS + &RI + DO_SVD + &END RI &RI_RPA + RPA_NUM_QUAD_POINTS 10 + &GW + ANALYTIC_CONTINUATION TWO_POLE + CORR_MOS_OCC 10 + CORR_MOS_VIRT 10 + CROSSING_SEARCH Z_SHOT + EV_GW_ITER 3 + FERMI_LEVEL_OFFSET 2.0E-2 + NUMB_POLES 2 + RI_SIGMA_X FALSE + UPDATE_XC_ENERGY + &END GW &HF FRACTION 1.0000000 &SCREENING @@ -57,47 +69,36 @@ SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF - RPA_NUM_QUAD_POINTS 10 - &GW - CORR_MOS_OCC 10 - CORR_MOS_VIRT 10 - ANALYTIC_CONTINUATION TWO_POLE - NUMB_POLES 2 - CROSSING_SEARCH Z_SHOT - FERMI_LEVEL_OFFSET 2.0E-2 - EV_GW_ITER 3 - UPDATE_XC_ENERGY - RI_SIGMA_X FALSE - &END GW &END RI_RPA - MEMORY 200. - NUMBER_PROC 1 - &RI - DO_SVD - &END RI - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &PBE + SCALE_C 1.0000000 + SCALE_X 1.0000000 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 6.000 6.000 6.000 + ABC [angstrom] 6.000 6.000 6.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME OH_radical_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME OH_radical_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gw/scGW0_H2O_PBE.inp b/tests/QS/regtest-gw/scGW0_H2O_PBE.inp index 72dd48b4b8..d0d03a752f 100644 --- a/tests/QS/regtest-gw/scGW0_H2O_PBE.inp +++ b/tests/QS/regtest-gw/scGW0_H2O_PBE.inp @@ -1,53 +1,62 @@ &GLOBAL - PROJECT G0W0_H2O_PBE_ev_sc PRINT_LEVEL MEDIUM + PROJECT G0W0_H2O_PBE_ev_sc RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &PBE - SCALE_X 1.0000000 - SCALE_C 1.0000000 - &END - &END XC_FUNCTIONAL &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS - &WFC_GPW - CUTOFF 100 - REL_CUTOFF 20 - &END WFC_GPW + &WFC_GPW + CUTOFF 100 + REL_CUTOFF 20 + &END WFC_GPW &END INTEGRALS &RI_RPA + RPA_NUM_QUAD_POINTS 10 + &GW + ANALYTIC_CONTINUATION TWO_POLE + CORR_MOS_OCC 10 + CORR_MOS_VIRT 10 + CROSSING_SEARCH Z_SHOT + FERMI_LEVEL_OFFSET 2.0E-2 + NUMB_POLES 2 + RI_SIGMA_X FALSE + SC_GW0_ITER 3 + UPDATE_XC_ENERGY + &END GW &HF FRACTION 1.0000000 &SCREENING @@ -55,44 +64,36 @@ SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF - RPA_NUM_QUAD_POINTS 10 - &GW - CORR_MOS_OCC 10 - CORR_MOS_VIRT 10 - ANALYTIC_CONTINUATION TWO_POLE - NUMB_POLES 2 - CROSSING_SEARCH Z_SHOT - FERMI_LEVEL_OFFSET 2.0E-2 - SC_GW0_ITER 3 - UPDATE_XC_ENERGY - RI_SIGMA_X FALSE - &END GW &END RI_RPA - MEMORY 200. - NUMBER_PROC 1 - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &PBE + SCALE_C 1.0000000 + SCALE_X 1.0000000 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 6.000 6.000 6.000 + ABC [angstrom] 6.000 6.000 6.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gw2x/CH3F-PBEh-admm-pseudo.inp b/tests/QS/regtest-gw2x/CH3F-PBEh-admm-pseudo.inp index 96f584b86a..920313d705 100644 --- a/tests/QS/regtest-gw2x/CH3F-PBEh-admm-pseudo.inp +++ b/tests/QS/regtest-gw2x/CH3F-PBEh-admm-pseudo.inp @@ -1,92 +1,72 @@ &GLOBAL - PROJECT CH3F-PBEh-admm-pseudo PRINT_LEVEL LOW + PROJECT CH3F-PBEh-admm-pseudo RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME EMSL_BASIS_SETS - BASIS_SET_FILE_NAME BASIS_MOLOPT - BASIS_SET_FILE_NAME BASIS_ADMM - POTENTIAL_FILE_NAME POTENTIAL - AUTO_BASIS RI_XAS MEDIUM - - &MGRID - CUTOFF 100 - &END - + AUTO_BASIS RI_XAS MEDIUM + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + BASIS_SET_FILE_NAME BASIS_MOLOPT + BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME POTENTIAL &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD MO_DIAG &END AUXILIARY_DENSITY_MATRIX_METHOD - + &MGRID + CUTOFF 100 + &END MGRID &POISSON PERIODIC NONE PSOLVER MT &END POISSON - &QS METHOD GAPW &END QS - &SCF - &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - &END OT EPS_SCF 1.0E-4 + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT &END SCF - - &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.55 - &END PBE - &END XC_FUNCTIONAL - &HF - FRACTION 0.45 - &END HF - &END XC - &XAS_TDP - &DONOR_STATES - DEFINE_EXCITED BY_KIND - KIND_LIST F - STATE_TYPES 1s - N_SEARCH 1 - LOCALIZE - &END DONOR_STATES - DIPOLE_FORM LENGTH GRID F 100 250 - + &DONOR_STATES + DEFINE_EXCITED BY_KIND + KIND_LIST F + LOCALIZE + N_SEARCH 1 + STATE_TYPES 1s + &END DONOR_STATES &GW2X - BATCH_SIZE 1 + BATCH_SIZE 1 &END GW2X - &KERNEL - &XC_FUNCTIONAL - &PBE - SCALE_X 0.55 - &END PBE - &END XC_FUNCTIONAL - &EXACT_EXCHANGE - FRACTION 0.45 - &END EXACT_EXCHANGE + &EXACT_EXCHANGE + FRACTION 0.45 + &END EXACT_EXCHANGE + &XC_FUNCTIONAL + &PBE + SCALE_X 0.55 + &END PBE + &END XC_FUNCTIONAL &END KERNEL &END XAS_TDP - + &XC + &HF + FRACTION 0.45 + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_X 0.55 + &END PBE + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS - &KIND H - BASIS_SET DZVP-MOLOPT-SR-GTH - BASIS_SET AUX_FIT FIT3 - POTENTIAL GTH-PBE - &END KIND - &KIND F - BASIS_SET 6-31G* - BASIS_SET AUX_FIT 3-21G* - POTENTIAL ALL - &END KIND &CELL ABC 5.0 5.0 5.0 PERIODIC NONE @@ -97,6 +77,16 @@ H -0.51716250 -0.90476795 -0.36569384 F -0.64981636 1.12551553 -0.45949111 &END COORD + &KIND H + BASIS_SET DZVP-MOLOPT-SR-GTH + BASIS_SET AUX_FIT FIT3 + POTENTIAL GTH-PBE + &END KIND + &KIND F + BASIS_SET 6-31G* + BASIS_SET AUX_FIT 3-21G* + POTENTIAL ALL + &END KIND &TOPOLOGY &CENTER_COORDINATES &END CENTER_COORDINATES diff --git a/tests/QS/regtest-gw2x/H2O-B3LYP-GW2Xs.inp b/tests/QS/regtest-gw2x/H2O-B3LYP-GW2Xs.inp index 12a7867b5e..6fa0025305 100644 --- a/tests/QS/regtest-gw2x/H2O-B3LYP-GW2Xs.inp +++ b/tests/QS/regtest-gw2x/H2O-B3LYP-GW2Xs.inp @@ -1,71 +1,56 @@ &GLOBAL - PROJECT H2O-B3LYP-GW2Xs PRINT_LEVEL LOW + PROJECT H2O-B3LYP-GW2Xs RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME EMSL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - AUTO_BASIS RI_XAS MEDIUM - + AUTO_BASIS RI_XAS MEDIUM + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &POISSON PERIODIC NONE PSOLVER MT &END POISSON - &QS METHOD GAPW &END QS - - &XC - &XC_FUNCTIONAL - &HYB_GGA_XC_B3LYP5 - &END HYB_GGA_XC_B3LYP5 - &END XC_FUNCTIONAL - &HF - FRACTION 0.2 - &END HF - &END XC - &XAS_TDP - &DONOR_STATES - DEFINE_EXCITED BY_KIND - KIND_LIST O - STATE_TYPES 1s - N_SEARCH 1 - LOCALIZE - &END DONOR_STATES - - TAMM_DANCOFF .FALSE. DIPOLE_FORM LENGTH GRID O 150 150 - + TAMM_DANCOFF .FALSE. + &DONOR_STATES + DEFINE_EXCITED BY_KIND + KIND_LIST O + LOCALIZE + N_SEARCH 1 + STATE_TYPES 1s + &END DONOR_STATES &GW2X - PSEUDO_CANONICAL F + PSEUDO_CANONICAL F &END GW2X - &KERNEL - &XC_FUNCTIONAL - &HYB_GGA_XC_B3LYP5 - &END HYB_GGA_XC_B3LYP5 - &END XC_FUNCTIONAL - &EXACT_EXCHANGE - FRACTION 0.2 - &END EXACT_EXCHANGE + &EXACT_EXCHANGE + FRACTION 0.2 + &END EXACT_EXCHANGE + &XC_FUNCTIONAL + &HYB_GGA_XC_B3LYP5 + &END HYB_GGA_XC_B3LYP5 + &END XC_FUNCTIONAL &END KERNEL &END XAS_TDP - + &XC + &HF + FRACTION 0.2 + &END HF + &XC_FUNCTIONAL + &HYB_GGA_XC_B3LYP5 + &END HYB_GGA_XC_B3LYP5 + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS - &KIND O - BASIS_SET Ahlrichs-def2-SVP - POTENTIAL ALL - &END KIND - &KIND H - BASIS_SET Ahlrichs-def2-SVP - POTENTIAL ALL - &END KIND &CELL ABC 5.0 5.0 5.0 PERIODIC NONE @@ -75,6 +60,14 @@ H 0.00000 0.75545 -0.47116 H 0.00000 -0.75545 -0.47116 &END COORD + &KIND O + BASIS_SET Ahlrichs-def2-SVP + POTENTIAL ALL + &END KIND + &KIND H + BASIS_SET Ahlrichs-def2-SVP + POTENTIAL ALL + &END KIND &TOPOLOGY &CENTER_COORDINATES &END CENTER_COORDINATES diff --git a/tests/QS/regtest-gw2x/H2O-B3LYP-pseudo_cano.inp b/tests/QS/regtest-gw2x/H2O-B3LYP-pseudo_cano.inp index 2980587e59..92a92d619e 100644 --- a/tests/QS/regtest-gw2x/H2O-B3LYP-pseudo_cano.inp +++ b/tests/QS/regtest-gw2x/H2O-B3LYP-pseudo_cano.inp @@ -1,71 +1,56 @@ &GLOBAL - PROJECT H2O-B3LYP-pseudo_cano PRINT_LEVEL LOW + PROJECT H2O-B3LYP-pseudo_cano RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME EMSL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - AUTO_BASIS RI_XAS MEDIUM - + AUTO_BASIS RI_XAS MEDIUM + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &POISSON PERIODIC NONE PSOLVER MT &END POISSON - &QS METHOD GAPW &END QS - - &XC - &XC_FUNCTIONAL - &HYB_GGA_XC_B3LYP5 - &END HYB_GGA_XC_B3LYP5 - &END XC_FUNCTIONAL - &HF - FRACTION 0.2 - &END HF - &END XC - &XAS_TDP - &DONOR_STATES - DEFINE_EXCITED BY_KIND - KIND_LIST O - STATE_TYPES 1s - N_SEARCH 1 - LOCALIZE - &END DONOR_STATES - - TAMM_DANCOFF .FALSE. DIPOLE_FORM LENGTH GRID O 150 150 - + TAMM_DANCOFF .FALSE. + &DONOR_STATES + DEFINE_EXCITED BY_KIND + KIND_LIST O + LOCALIZE + N_SEARCH 1 + STATE_TYPES 1s + &END DONOR_STATES &GW2X - PSEUDO_CANONICAL T + PSEUDO_CANONICAL T &END GW2X - &KERNEL - &XC_FUNCTIONAL - &HYB_GGA_XC_B3LYP5 - &END HYB_GGA_XC_B3LYP5 - &END XC_FUNCTIONAL - &EXACT_EXCHANGE - FRACTION 0.2 - &END EXACT_EXCHANGE + &EXACT_EXCHANGE + FRACTION 0.2 + &END EXACT_EXCHANGE + &XC_FUNCTIONAL + &HYB_GGA_XC_B3LYP5 + &END HYB_GGA_XC_B3LYP5 + &END XC_FUNCTIONAL &END KERNEL &END XAS_TDP - + &XC + &HF + FRACTION 0.2 + &END HF + &XC_FUNCTIONAL + &HYB_GGA_XC_B3LYP5 + &END HYB_GGA_XC_B3LYP5 + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS - &KIND O - BASIS_SET Ahlrichs-def2-SVP - POTENTIAL ALL - &END KIND - &KIND H - BASIS_SET Ahlrichs-def2-SVP - POTENTIAL ALL - &END KIND &CELL ABC 5.0 5.0 5.0 PERIODIC NONE @@ -75,6 +60,14 @@ H 0.00000 0.75545 -0.47116 H 0.00000 -0.75545 -0.47116 &END COORD + &KIND O + BASIS_SET Ahlrichs-def2-SVP + POTENTIAL ALL + &END KIND + &KIND H + BASIS_SET Ahlrichs-def2-SVP + POTENTIAL ALL + &END KIND &TOPOLOGY &CENTER_COORDINATES &END CENTER_COORDINATES diff --git a/tests/QS/regtest-gw2x/HCN-PBE0-SCS_GW2X.inp b/tests/QS/regtest-gw2x/HCN-PBE0-SCS_GW2X.inp index 368288ab8e..8090733f38 100644 --- a/tests/QS/regtest-gw2x/HCN-PBE0-SCS_GW2X.inp +++ b/tests/QS/regtest-gw2x/HCN-PBE0-SCS_GW2X.inp @@ -1,66 +1,68 @@ &GLOBAL - PROJECT HCN-PBE0-SCS_GW2X PRINT_LEVEL LOW + PROJECT HCN-PBE0-SCS_GW2X RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME EMSL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - AUTO_BASIS RI_XAS MEDIUM - + AUTO_BASIS RI_XAS MEDIUM + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &POISSON PERIODIC NONE PSOLVER MT &END POISSON - &QS METHOD GAPW &END QS - - &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - &END PBE - &END XC_FUNCTIONAL - &HF - FRACTION 0.25 - &END HF - &END XC - &XAS_TDP - &DONOR_STATES - DEFINE_EXCITED BY_KIND - KIND_LIST C N - STATE_TYPES 1s 1s - N_SEARCH 2 - LOCALIZE - &END DONOR_STATES - DIPOLE_FORM LENGTH GRID C 100 200 GRID N 100 200 - + &DONOR_STATES + DEFINE_EXCITED BY_KIND + KIND_LIST C N + LOCALIZE + N_SEARCH 2 + STATE_TYPES 1s 1s + &END DONOR_STATES &GW2X - C_OS 1.2 - C_SS 0.33333 + C_OS 1.2 + C_SS 0.33333 &END GW2X - &KERNEL - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - &END PBE - &END XC_FUNCTIONAL - &EXACT_EXCHANGE - FRACTION 0.25 - &END EXACT_EXCHANGE + &EXACT_EXCHANGE + FRACTION 0.25 + &END EXACT_EXCHANGE + &XC_FUNCTIONAL + &PBE + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END KERNEL &END XAS_TDP - + &XC + &HF + FRACTION 0.25 + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS + &CELL + ABC 6.0 6.0 6.0 + PERIODIC NONE + &END CELL + &COORD + C 0.00000000 0.00000000 -0.00165375 + H -0.00000000 -0.00000000 1.07300224 + N -0.00000000 -0.00000000 -1.15904849 + &END COORD &KIND C BASIS_SET 3-21G* POTENTIAL ALL @@ -73,15 +75,6 @@ BASIS_SET 3-21G* POTENTIAL ALL &END KIND - &CELL - ABC 6.0 6.0 6.0 - PERIODIC NONE - &END CELL - &COORD - C 0.00000000 0.00000000 -0.00165375 - H -0.00000000 -0.00000000 1.07300224 - N -0.00000000 -0.00000000 -1.15904849 - &END COORD &TOPOLOGY &CENTER_COORDINATES &END CENTER_COORDINATES diff --git a/tests/QS/regtest-gw2x/Ne-pbc-shortrange.inp b/tests/QS/regtest-gw2x/Ne-pbc-shortrange.inp index 934f4abe82..b880dc0fe9 100644 --- a/tests/QS/regtest-gw2x/Ne-pbc-shortrange.inp +++ b/tests/QS/regtest-gw2x/Ne-pbc-shortrange.inp @@ -1,76 +1,69 @@ &GLOBAL - PROJECT Ne-pbc-shortrange PRINT_LEVEL LOW + PROJECT Ne-pbc-shortrange RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT + AUTO_BASIS RI_XAS MEDIUM BASIS_SET_FILE_NAME EMSL_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL - AUTO_BASIS RI_XAS MEDIUM - &QS METHOD GAPW &END QS - - &XC - &XC_FUNCTIONAL - &LDA_C_VWN - &END LDA_C_VWN - !Range separated, need 100% of long-range and 75% of short range LDA exchange - !Long-range obtained by subtracting short-range from normal => end up with -0.25 scale - &LDA_X - &END LDA_X - &LDA_X_ERF - SCALE -0.25 - _OMEGA 0.6 - &END LDA_X_ERF - &END XC_FUNCTIONAL - &HF - FRACTION 0.25 - &INTERACTION_POTENTIAL - POTENTIAL_TYPE SHORTRANGE - OMEGA 0.6 - &END INTERACTION_POTENTIAL - &END HF - &END XC - &XAS_TDP - &DONOR_STATES - DEFINE_EXCITED BY_INDEX - AT_LIST 1 - STATE_TYPES 1s - N_SEARCH 8 - LOCALIZE - &END DONOR_STATES - - TAMM_DANCOFF GRID Ne 150 150 N_EXCITED 10 - + TAMM_DANCOFF + &DONOR_STATES + AT_LIST 1 + DEFINE_EXCITED BY_INDEX + LOCALIZE + N_SEARCH 8 + STATE_TYPES 1s + &END DONOR_STATES &GW2X &END GW2X - &KERNEL - &XC_FUNCTIONAL - &LDA_C_VWN - &END LDA_C_VWN - &LDA_X_ERF - SCALE 0.75 - _OMEGA 0.6 - &END LDA_X_ERF - &END XC_FUNCTIONAL - - &EXACT_EXCHANGE - FRACTION 0.25 - OPERATOR SHORTRANGE - OMEGA 0.6 - EPS_SCREENING 1.0E-8 - &END EXACT_EXCHANGE + &EXACT_EXCHANGE + EPS_SCREENING 1.0E-8 + FRACTION 0.25 + OMEGA 0.6 + OPERATOR SHORTRANGE + &END EXACT_EXCHANGE + &XC_FUNCTIONAL + &LDA_C_VWN + &END LDA_C_VWN + &LDA_X_ERF + SCALE 0.75 + _OMEGA 0.6 + &END LDA_X_ERF + &END XC_FUNCTIONAL &END KERNEL - &END XAS_TDP + &XC + &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + OMEGA 0.6 + POTENTIAL_TYPE SHORTRANGE + &END INTERACTION_POTENTIAL + &END HF + &XC_FUNCTIONAL + &LDA_C_VWN + &END LDA_C_VWN + !Range separated, need 100% of long-range and 75% of short range LDA exchange + !Long-range obtained by subtracting short-range from normal => end up with -0.25 scale + &LDA_X + &END LDA_X + &LDA_X_ERF + SCALE -0.25 + _OMEGA 0.6 + &END LDA_X_ERF + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS &CELL diff --git a/tests/QS/regtest-gw2x/Ne-pbc-truncated.inp b/tests/QS/regtest-gw2x/Ne-pbc-truncated.inp index 0d946d6576..b2b73b4025 100644 --- a/tests/QS/regtest-gw2x/Ne-pbc-truncated.inp +++ b/tests/QS/regtest-gw2x/Ne-pbc-truncated.inp @@ -1,71 +1,63 @@ &GLOBAL - PROJECT Ne-pbc-truncated PRINT_LEVEL LOW + PROJECT Ne-pbc-truncated RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT + AUTO_BASIS RI_XAS MEDIUM BASIS_SET_FILE_NAME EMSL_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL - AUTO_BASIS RI_XAS MEDIUM - &QS METHOD GAPW &END QS - - &XC - &XC_FUNCTIONAL - &LDA_C_VWN - &END LDA_C_VWN - &LDA_X - SCALE 0.75 - &END LDA_X - &END XC_FUNCTIONAL - &HF - FRACTION 0.25 - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 3.0 - &END INTERACTION_POTENTIAL - &END HF - &END XC - &XAS_TDP - &DONOR_STATES - DEFINE_EXCITED BY_INDEX - AT_LIST 1 - STATE_TYPES 1s - N_SEARCH 8 - LOCALIZE - &END DONOR_STATES - - TAMM_DANCOFF GRID Ne 150 150 N_EXCITED 10 - + TAMM_DANCOFF + &DONOR_STATES + AT_LIST 1 + DEFINE_EXCITED BY_INDEX + LOCALIZE + N_SEARCH 8 + STATE_TYPES 1s + &END DONOR_STATES &GW2X &END GW2X - &KERNEL - &XC_FUNCTIONAL - &LDA_C_VWN - &END LDA_C_VWN - &LDA_X - SCALE 0.75 - &END LDA_X - &END XC_FUNCTIONAL - - &EXACT_EXCHANGE - FRACTION 0.25 - OPERATOR TRUNCATED - CUTOFF_RADIUS 3.0 - EPS_SCREENING 1.0E-8 - &END EXACT_EXCHANGE + &EXACT_EXCHANGE + CUTOFF_RADIUS 3.0 + EPS_SCREENING 1.0E-8 + FRACTION 0.25 + OPERATOR TRUNCATED + &END EXACT_EXCHANGE + &XC_FUNCTIONAL + &LDA_C_VWN + &END LDA_C_VWN + &LDA_X + SCALE 0.75 + &END LDA_X + &END XC_FUNCTIONAL &END KERNEL - &END XAS_TDP - + &XC + &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 3.0 + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL + &END HF + &XC_FUNCTIONAL + &LDA_C_VWN + &END LDA_C_VWN + &LDA_X + SCALE 0.75 + &END LDA_X + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS &CELL diff --git a/tests/QS/regtest-gw2x/O2-HF-uks.inp b/tests/QS/regtest-gw2x/O2-HF-uks.inp index ca4cfb83e1..16d903343b 100644 --- a/tests/QS/regtest-gw2x/O2-HF-uks.inp +++ b/tests/QS/regtest-gw2x/O2-HF-uks.inp @@ -1,59 +1,51 @@ &GLOBAL - PROJECT O2-HF-uks - PRINT_LEVEL LOW - RUN_TYPE ENERGY + PRINT_LEVEL LOW + PROJECT O2-HF-uks + RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME EMSL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL AUTO_BASIS RI_XAS MEDIUM - - UKS + BASIS_SET_FILE_NAME EMSL_BASIS_SETS MULTIPLICITY 3 - + POTENTIAL_FILE_NAME POTENTIAL + UKS &POISSON PERIODIC NONE PSOLVER MT - &END - + &END POISSON &QS METHOD GAPW &END QS - - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - FRACTION 1.0 - &END HF - &END XC - &XAS_TDP - &DONOR_STATES - DEFINE_EXCITED BY_KIND - KIND_LIST O - STATE_TYPES 1s - N_SEARCH 2 - LOCALIZE - &END DONOR_STATES - EXCITATIONS OS_SPIN_CONS - + &DONOR_STATES + DEFINE_EXCITED BY_KIND + KIND_LIST O + LOCALIZE + N_SEARCH 2 + STATE_TYPES 1s + &END DONOR_STATES &GW2X &END GW2X - &KERNEL - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &EXACT_EXCHANGE - FRACTION 1.0 - &END EXACT_EXCHANGE + &EXACT_EXCHANGE + FRACTION 1.0 + &END EXACT_EXCHANGE + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END KERNEL &END XAS_TDP + &XC + &HF + FRACTION 1.0 + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC &END DFT - &SUBSYS &CELL ABC 5.0 5.0 5.0 @@ -63,13 +55,13 @@ O 0.00000000 0.00000000 -0.00423076 O 0.00000000 -0.00000000 1.21423076 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END CENTER_COORDINATES - &END TOPOLOGY &KIND O BASIS_SET 6-31G* POTENTIAL ALL &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gw2x/SiH4-BHandHLYP-xps_only.inp b/tests/QS/regtest-gw2x/SiH4-BHandHLYP-xps_only.inp index 783db34970..d553e93dc4 100644 --- a/tests/QS/regtest-gw2x/SiH4-BHandHLYP-xps_only.inp +++ b/tests/QS/regtest-gw2x/SiH4-BHandHLYP-xps_only.inp @@ -1,68 +1,54 @@ &GLOBAL - PROJECT SiH4-BHandHLYP-xps_only PRINT_LEVEL LOW + PROJECT SiH4-BHandHLYP-xps_only RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME EMSL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - AUTO_BASIS RI_XAS MEDIUM - + AUTO_BASIS RI_XAS MEDIUM + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &POISSON PERIODIC NONE PSOLVER MT &END POISSON - &QS METHOD GAPW &END QS - - &XC - &XC_FUNCTIONAL - &HYB_GGA_XC_BHandHLYP - &END HYB_GGA_XC_BHandHLYP - &END XC_FUNCTIONAL - &HF - FRACTION 0.5 - &END HF - &END XC - &XAS_TDP &DONOR_STATES - DEFINE_EXCITED BY_KIND - KIND_LIST Si - STATE_TYPES 1s - STATE_TYPES 2s - STATE_TYPES 2p - N_SEARCH 5 - LOCALIZE + DEFINE_EXCITED BY_KIND + KIND_LIST Si + LOCALIZE + N_SEARCH 5 + STATE_TYPES 1s + STATE_TYPES 2s + STATE_TYPES 2p &END DONOR_STATES - &GW2X - XPS_ONLY + XPS_ONLY &END GW2X - &KERNEL - ! No need for xc kernel as we only care about XPS - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &EXACT_EXCHANGE - FRACTION 1.0 - &END EXACT_EXCHANGE + &EXACT_EXCHANGE + FRACTION 1.0 + &END EXACT_EXCHANGE + ! No need for xc kernel as we only care about XPS + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END KERNEL &END XAS_TDP - + &XC + &HF + FRACTION 0.5 + &END HF + &XC_FUNCTIONAL + &HYB_GGA_XC_BHANDHLYP + &END HYB_GGA_XC_BHANDHLYP + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS - &KIND Si - BASIS_SET Ahlrichs-def2-TZVP - POTENTIAL ALL - &END KIND - &KIND H - BASIS_SET Ahlrichs-def2-TZVP - POTENTIAL GTH-PBE - &END KIND &CELL ABC 5.0 5.0 5.0 PERIODIC NONE @@ -74,6 +60,14 @@ H -0.853686 0.853686 -0.853686 H 0.853686 -0.853686 -0.853686 &END COORD + &KIND Si + BASIS_SET Ahlrichs-def2-TZVP + POTENTIAL ALL + &END KIND + &KIND H + BASIS_SET Ahlrichs-def2-TZVP + POTENTIAL GTH-PBE + &END KIND &TOPOLOGY &CENTER_COORDINATES &END CENTER_COORDINATES diff --git a/tests/QS/regtest-gw2x/SiH4-HF-xps_only.inp b/tests/QS/regtest-gw2x/SiH4-HF-xps_only.inp index 58cfe41e57..71f121ce54 100644 --- a/tests/QS/regtest-gw2x/SiH4-HF-xps_only.inp +++ b/tests/QS/regtest-gw2x/SiH4-HF-xps_only.inp @@ -1,65 +1,51 @@ &GLOBAL - PROJECT SiH4-HF-xps_only PRINT_LEVEL LOW + PROJECT SiH4-HF-xps_only RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME EMSL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - AUTO_BASIS RI_XAS MEDIUM - + AUTO_BASIS RI_XAS MEDIUM + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &POISSON PERIODIC NONE PSOLVER MT &END POISSON - &QS METHOD GAPW &END QS - - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - FRACTION 1.0 - &END HF - &END XC - &XAS_TDP &DONOR_STATES - DEFINE_EXCITED BY_KIND - KIND_LIST Si - STATE_TYPES 1s - STATE_TYPES 2s - STATE_TYPES 2p - N_SEARCH 5 - LOCALIZE + DEFINE_EXCITED BY_KIND + KIND_LIST Si + LOCALIZE + N_SEARCH 5 + STATE_TYPES 1s + STATE_TYPES 2s + STATE_TYPES 2p &END DONOR_STATES - &GW2X - XPS_ONLY + XPS_ONLY &END GW2X - &KERNEL - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &EXACT_EXCHANGE - FRACTION 1.0 - &END EXACT_EXCHANGE + &EXACT_EXCHANGE + FRACTION 1.0 + &END EXACT_EXCHANGE + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END KERNEL &END XAS_TDP - + &XC + &HF + FRACTION 1.0 + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS - &KIND Si - BASIS_SET Ahlrichs-def2-TZVP - POTENTIAL ALL - &END KIND - &KIND H - BASIS_SET Ahlrichs-def2-TZVP - POTENTIAL GTH-PBE - &END KIND &CELL ABC 5.0 5.0 5.0 PERIODIC NONE @@ -71,6 +57,14 @@ H -0.853686 0.853686 -0.853686 H 0.853686 -0.853686 -0.853686 &END COORD + &KIND Si + BASIS_SET Ahlrichs-def2-TZVP + POTENTIAL ALL + &END KIND + &KIND H + BASIS_SET Ahlrichs-def2-TZVP + POTENTIAL GTH-PBE + &END KIND &TOPOLOGY &CENTER_COORDINATES &END CENTER_COORDINATES diff --git a/tests/QS/regtest-hf-3c/ch2o.inp b/tests/QS/regtest-hf-3c/ch2o.inp index 1ecdb1d2d2..a9a16b97c1 100644 --- a/tests/QS/regtest-hf-3c/ch2o.inp +++ b/tests/QS/regtest-hf-3c/ch2o.inp @@ -1,8 +1,9 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT ch2o RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD QS &DFT @@ -10,62 +11,62 @@ POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 - REL_CUTOFF 30 + REL_CUTOFF 30 &END MGRID + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON &QS METHOD GAPW &END QS &SCF - SCF_GUESS ATOMIC - MAX_SCF 1 EPS_SCF 1.0e-6 + MAX_SCF 1 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL + &GCP_POTENTIAL + DELTA_ENERGY H 0.04240 + DELTA_ENERGY O 0.47901 + DELTA_ENERGY C 0.27995 + DELTA_ENERGY N 0.35791 + GLOBAL_PARAMETERS 0.1290 1.1549 1.1763 1.1526 + VERBOSE T + # elem emiss nbas elem emiss nbas elem emiss nbas + # h 0.04240 1 he 0.02832 1 li 0.17787 5 + # be 0.17160 5 b 0.22424 5 c 0.27995 5 + # n 0.35791 5 o 0.47901 5 f 0.63852 5 + # ne 0.83235 5 na 1.11411 9 mg 1.27115 9 + # al 1.44695 14 si 1.61098 14 p 1.76661 14 + # s 1.98823 14 cl 2.22845 14 ar 2.48796 14 + # k 0.37425 11 ca 0.46097 11 sc 0.44489 21 + # ti 0.40499 21 v 0.37841 21 cr 0.37344 21 + # mn 0.36125 21 fe 0.36001 21 co 0.36293 21 + # ni 0.24380 21 cu 0.40530 21 zn 0.39651 21 + # ga 0.35002 32 ge 0.34578 32 as 0.34953 32 + # se 0.36731 32 br 0.38201 32 kr 0.39971 32 + &END GCP_POTENTIAL &HF &SCREENING EPS_SCHWARZ 1.0E-10 - &END - &END - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL PAIR_POTENTIAL - &PAIR_POTENTIAL - TYPE DFTD3(BJ) - D3BJ_SCALING 1.0000 0.4171 0.8777 2.9149 - PARAMETER_FILE_NAME dftd3.dat - SHORT_RANGE_CORRECTION TRUE - SHORT_RANGE_CORRECTION_PARAMETERS 0.03 0.70 1.50 0.75 - &PRINT_DFTD - &END - &END PAIR_POTENTIAL - &END vdW_POTENTIAL - &gcp_potential - GLOBAL_PARAMETERS 0.1290 1.1549 1.1763 1.1526 - DELTA_ENERGY H 0.04240 - DELTA_ENERGY O 0.47901 - DELTA_ENERGY C 0.27995 - DELTA_ENERGY N 0.35791 - VERBOSE T -# elem emiss nbas elem emiss nbas elem emiss nbas -# h 0.04240 1 he 0.02832 1 li 0.17787 5 -# be 0.17160 5 b 0.22424 5 c 0.27995 5 -# n 0.35791 5 o 0.47901 5 f 0.63852 5 -# ne 0.83235 5 na 1.11411 9 mg 1.27115 9 -# al 1.44695 14 si 1.61098 14 p 1.76661 14 -# s 1.98823 14 cl 2.22845 14 ar 2.48796 14 -# k 0.37425 11 ca 0.46097 11 sc 0.44489 21 -# ti 0.40499 21 v 0.37841 21 cr 0.37344 21 -# mn 0.36125 21 fe 0.36001 21 co 0.36293 21 -# ni 0.24380 21 cu 0.40530 21 zn 0.39651 21 -# ga 0.35002 32 ge 0.34578 32 as 0.34953 32 -# se 0.36731 32 br 0.38201 32 kr 0.39971 32 - &END GCP_POTENTIAL + &END SCREENING + &END HF + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL PAIR_POTENTIAL + &PAIR_POTENTIAL + D3BJ_SCALING 1.0000 0.4171 0.8777 2.9149 + PARAMETER_FILE_NAME dftd3.dat + SHORT_RANGE_CORRECTION TRUE + SHORT_RANGE_CORRECTION_PARAMETERS 0.03 0.70 1.50 0.75 + TYPE DFTD3(BJ) + &PRINT_DFTD + &END PRINT_DFTD + &END PAIR_POTENTIAL + &END VDW_POTENTIAL + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - PSOLVER MT - &END &END DFT &SUBSYS &CELL @@ -73,27 +74,27 @@ PERIODIC NONE &END CELL &COORD - UNIT bohr - O 0.097071 0.000000 0.000000 - C 2.416225 0.000000 0.000000 - H 3.534655 1.775600 0.000000 - H 3.534655 -1.775600 0.000000 + UNIT bohr + O 0.097071 0.000000 0.000000 + C 2.416225 0.000000 0.000000 + H 3.534655 1.775600 0.000000 + H 3.534655 -1.775600 0.000000 &END COORD &KIND H BASIS_SET minix POTENTIAL ALL - &END + &END KIND &KIND C BASIS_SET minix POTENTIAL ALL - &END + &END KIND &KIND O BASIS_SET minix POTENTIAL ALL - &END + &END KIND &KIND N BASIS_SET minix POTENTIAL ALL - &END + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-hf-3c/exam.inp b/tests/QS/regtest-hf-3c/exam.inp index 5b52100d38..e4553da81c 100644 --- a/tests/QS/regtest-hf-3c/exam.inp +++ b/tests/QS/regtest-hf-3c/exam.inp @@ -1,8 +1,9 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT s22-12 RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD QS &DFT @@ -10,62 +11,62 @@ POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 - REL_CUTOFF 30 + REL_CUTOFF 30 &END MGRID + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON &QS METHOD GAPW &END QS &SCF - SCF_GUESS ATOMIC - MAX_SCF 1 EPS_SCF 1.0e-6 + MAX_SCF 1 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL + &GCP_POTENTIAL + DELTA_ENERGY H 0.04240 + DELTA_ENERGY O 0.47901 + DELTA_ENERGY C 0.27995 + DELTA_ENERGY N 0.35791 + GLOBAL_PARAMETERS 0.1290 1.1549 1.1763 1.1526 + VERBOSE T + # elem emiss nbas elem emiss nbas elem emiss nbas + # h 0.04240 1 he 0.02832 1 li 0.17787 5 + # be 0.17160 5 b 0.22424 5 c 0.27995 5 + # n 0.35791 5 o 0.47901 5 f 0.63852 5 + # ne 0.83235 5 na 1.11411 9 mg 1.27115 9 + # al 1.44695 14 si 1.61098 14 p 1.76661 14 + # s 1.98823 14 cl 2.22845 14 ar 2.48796 14 + # k 0.37425 11 ca 0.46097 11 sc 0.44489 21 + # ti 0.40499 21 v 0.37841 21 cr 0.37344 21 + # mn 0.36125 21 fe 0.36001 21 co 0.36293 21 + # ni 0.24380 21 cu 0.40530 21 zn 0.39651 21 + # ga 0.35002 32 ge 0.34578 32 as 0.34953 32 + # se 0.36731 32 br 0.38201 32 kr 0.39971 32 + &END GCP_POTENTIAL &HF &SCREENING EPS_SCHWARZ 1.0E-10 - &END - &END - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL PAIR_POTENTIAL - &PAIR_POTENTIAL - TYPE DFTD3(BJ) - D3BJ_SCALING 1.0000 0.4171 0.8777 2.9149 - PARAMETER_FILE_NAME dftd3.dat - SHORT_RANGE_CORRECTION TRUE - SHORT_RANGE_CORRECTION_PARAMETERS 0.03 0.70 1.50 0.75 - &PRINT_DFTD - &END - &END PAIR_POTENTIAL - &END vdW_POTENTIAL - &gcp_potential - GLOBAL_PARAMETERS 0.1290 1.1549 1.1763 1.1526 - DELTA_ENERGY H 0.04240 - DELTA_ENERGY O 0.47901 - DELTA_ENERGY C 0.27995 - DELTA_ENERGY N 0.35791 - VERBOSE T -# elem emiss nbas elem emiss nbas elem emiss nbas -# h 0.04240 1 he 0.02832 1 li 0.17787 5 -# be 0.17160 5 b 0.22424 5 c 0.27995 5 -# n 0.35791 5 o 0.47901 5 f 0.63852 5 -# ne 0.83235 5 na 1.11411 9 mg 1.27115 9 -# al 1.44695 14 si 1.61098 14 p 1.76661 14 -# s 1.98823 14 cl 2.22845 14 ar 2.48796 14 -# k 0.37425 11 ca 0.46097 11 sc 0.44489 21 -# ti 0.40499 21 v 0.37841 21 cr 0.37344 21 -# mn 0.36125 21 fe 0.36001 21 co 0.36293 21 -# ni 0.24380 21 cu 0.40530 21 zn 0.39651 21 -# ga 0.35002 32 ge 0.34578 32 as 0.34953 32 -# se 0.36731 32 br 0.38201 32 kr 0.39971 32 - &END GCP_POTENTIAL + &END SCREENING + &END HF + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL PAIR_POTENTIAL + &PAIR_POTENTIAL + D3BJ_SCALING 1.0000 0.4171 0.8777 2.9149 + PARAMETER_FILE_NAME dftd3.dat + SHORT_RANGE_CORRECTION TRUE + SHORT_RANGE_CORRECTION_PARAMETERS 0.03 0.70 1.50 0.75 + TYPE DFTD3(BJ) + &PRINT_DFTD + &END PRINT_DFTD + &END PAIR_POTENTIAL + &END VDW_POTENTIAL + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - PSOLVER MT - &END &END DFT &SUBSYS &CELL @@ -73,43 +74,43 @@ PERIODIC NONE &END CELL &COORD - UNIT bohr - c -2.41190081140813 -2.25210745025525 -1.32102571135184 c - c -2.41190076023348 -2.25210734627092 1.32102587176460 c - c 1.39709406754529 -4.26618935000003 1.32516272888583 c - c 1.39709422665700 -4.26618905552235 -1.32516255705396 c - c -0.61999300132123 3.95356682694306 2.15436183806086 c - c 1.63540872567219 2.56929858230983 2.15433467128730 c - c 1.63540857286923 2.56929845982578 -2.15433486995303 c - c -0.61999313131748 3.95356673906409 -2.15436197357171 c - h 2.95977650901829 -5.08196917972001 2.37710806473911 h - h 2.95977833118661 -5.08196571483010 -2.37710788056673 h - h -3.96620937903017 -1.42352690648999 -2.37446790169673 h - h -3.96620936093822 -1.42352686237886 2.37446806111936 h - h -1.52029181309796 4.49846977023347 3.91642852225071 h - h 2.52473073150291 2.00438346465477 3.91667000243445 h - h 2.52473044350564 2.00438323910073 -3.91667022666881 h - h -1.52029202228550 4.49846964283464 -3.91642862967092 h - n 2.75335234162936 1.88285287748725 -0.00000011871148 n - n -0.50612492953263 -3.26275552083227 2.63481105503609 n - n -0.50612518600038 -3.26275602762472 -2.63481089551030 n - n -1.73833355442148 4.63880381147098 -0.00000005082273 n + UNIT bohr + c -2.41190081140813 -2.25210745025525 -1.32102571135184 c + c -2.41190076023348 -2.25210734627092 1.32102587176460 c + c 1.39709406754529 -4.26618935000003 1.32516272888583 c + c 1.39709422665700 -4.26618905552235 -1.32516255705396 c + c -0.61999300132123 3.95356682694306 2.15436183806086 c + c 1.63540872567219 2.56929858230983 2.15433467128730 c + c 1.63540857286923 2.56929845982578 -2.15433486995303 c + c -0.61999313131748 3.95356673906409 -2.15436197357171 c + h 2.95977650901829 -5.08196917972001 2.37710806473911 h + h 2.95977833118661 -5.08196571483010 -2.37710788056673 h + h -3.96620937903017 -1.42352690648999 -2.37446790169673 h + h -3.96620936093822 -1.42352686237886 2.37446806111936 h + h -1.52029181309796 4.49846977023347 3.91642852225071 h + h 2.52473073150291 2.00438346465477 3.91667000243445 h + h 2.52473044350564 2.00438323910073 -3.91667022666881 h + h -1.52029202228550 4.49846964283464 -3.91642862967092 h + n 2.75335234162936 1.88285287748725 -0.00000011871148 n + n -0.50612492953263 -3.26275552083227 2.63481105503609 n + n -0.50612518600038 -3.26275602762472 -2.63481089551030 n + n -1.73833355442148 4.63880381147098 -0.00000005082273 n &END COORD &KIND H BASIS_SET minix POTENTIAL ALL - &END + &END KIND &KIND C BASIS_SET minix POTENTIAL ALL - &END + &END KIND &KIND O BASIS_SET minix POTENTIAL ALL - &END + &END KIND &KIND N BASIS_SET minix POTENTIAL ALL - &END + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-hf-3c/h2o.inp b/tests/QS/regtest-hf-3c/h2o.inp index 2649f6a931..bfd845bf3f 100644 --- a/tests/QS/regtest-hf-3c/h2o.inp +++ b/tests/QS/regtest-hf-3c/h2o.inp @@ -1,8 +1,9 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT h2o RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD QS &DFT @@ -10,63 +11,63 @@ POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 - REL_CUTOFF 30 + REL_CUTOFF 30 &END MGRID + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON &QS METHOD GAPW &END QS &SCF - SCF_GUESS ATOMIC - MAX_SCF 1 EPS_SCF 1.0e-6 + MAX_SCF 1 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL + &GCP_POTENTIAL + DELTA_ENERGY H 0.04240 + DELTA_ENERGY O 0.47901 + GLOBAL_PARAMETERS 0.1290 1.1549 1.1763 1.1526 + VERBOSE T + # elem emiss nbas elem emiss nbas elem emiss nbas + # h 0.04240 1 he 0.02832 1 li 0.17787 5 + # be 0.17160 5 b 0.22424 5 c 0.27995 5 + # n 0.35791 5 o 0.47901 5 f 0.63852 5 + # ne 0.83235 5 na 1.11411 9 mg 1.27115 9 + # al 1.44695 14 si 1.61098 14 p 1.76661 14 + # s 1.98823 14 cl 2.22845 14 ar 2.48796 14 + # k 0.37425 11 ca 0.46097 11 sc 0.44489 21 + # ti 0.40499 21 v 0.37841 21 cr 0.37344 21 + # mn 0.36125 21 fe 0.36001 21 co 0.36293 21 + # ni 0.24380 21 cu 0.40530 21 zn 0.39651 21 + # ga 0.35002 32 ge 0.34578 32 as 0.34953 32 + # se 0.36731 32 br 0.38201 32 kr 0.39971 32 + &END GCP_POTENTIAL &HF + &MEMORY + MAX_MEMORY 10 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-10 - &END - &MEMORY - MAX_MEMORY 10 - &END - &END - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL PAIR_POTENTIAL - &PAIR_POTENTIAL - TYPE DFTD3(BJ) - D3BJ_SCALING 1.0000 0.4171 0.8777 2.9149 - PARAMETER_FILE_NAME dftd3.dat - SHORT_RANGE_CORRECTION TRUE - SHORT_RANGE_CORRECTION_PARAMETERS 0.03 0.70 1.50 0.75 - &PRINT_DFTD - &END - &END PAIR_POTENTIAL - &END vdW_POTENTIAL - &gcp_potential - GLOBAL_PARAMETERS 0.1290 1.1549 1.1763 1.1526 - DELTA_ENERGY H 0.04240 - DELTA_ENERGY O 0.47901 - VERBOSE T -# elem emiss nbas elem emiss nbas elem emiss nbas -# h 0.04240 1 he 0.02832 1 li 0.17787 5 -# be 0.17160 5 b 0.22424 5 c 0.27995 5 -# n 0.35791 5 o 0.47901 5 f 0.63852 5 -# ne 0.83235 5 na 1.11411 9 mg 1.27115 9 -# al 1.44695 14 si 1.61098 14 p 1.76661 14 -# s 1.98823 14 cl 2.22845 14 ar 2.48796 14 -# k 0.37425 11 ca 0.46097 11 sc 0.44489 21 -# ti 0.40499 21 v 0.37841 21 cr 0.37344 21 -# mn 0.36125 21 fe 0.36001 21 co 0.36293 21 -# ni 0.24380 21 cu 0.40530 21 zn 0.39651 21 -# ga 0.35002 32 ge 0.34578 32 as 0.34953 32 -# se 0.36731 32 br 0.38201 32 kr 0.39971 32 - &END GCP_POTENTIAL + &END SCREENING + &END HF + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL PAIR_POTENTIAL + &PAIR_POTENTIAL + D3BJ_SCALING 1.0000 0.4171 0.8777 2.9149 + PARAMETER_FILE_NAME dftd3.dat + SHORT_RANGE_CORRECTION TRUE + SHORT_RANGE_CORRECTION_PARAMETERS 0.03 0.70 1.50 0.75 + TYPE DFTD3(BJ) + &PRINT_DFTD + &END PRINT_DFTD + &END PAIR_POTENTIAL + &END VDW_POTENTIAL + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - PSOLVER MT - &END &END DFT &SUBSYS &CELL @@ -74,17 +75,17 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET minix POTENTIAL ALL - &END + &END KIND &KIND O BASIS_SET minix POTENTIAL ALL - &END + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-hf-3c/n3.inp b/tests/QS/regtest-hf-3c/n3.inp index e46201799f..2f031a2e2a 100644 --- a/tests/QS/regtest-hf-3c/n3.inp +++ b/tests/QS/regtest-hf-3c/n3.inp @@ -1,72 +1,73 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT n3 RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD QS &DFT - LSD BASIS_SET_FILE_NAME BASIS_MINIX + LSD POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 - REL_CUTOFF 30 + REL_CUTOFF 30 &END MGRID + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON &QS METHOD GAPW &END QS &SCF - SCF_GUESS ATOMIC - MAX_SCF 1 EPS_SCF 1.0e-6 + MAX_SCF 1 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL + &GCP_POTENTIAL + DELTA_ENERGY H 0.04240 + DELTA_ENERGY O 0.47901 + DELTA_ENERGY C 0.27995 + DELTA_ENERGY N 0.35791 + GLOBAL_PARAMETERS 0.1290 1.1549 1.1763 1.1526 + VERBOSE T + # elem emiss nbas elem emiss nbas elem emiss nbas + # h 0.04240 1 he 0.02832 1 li 0.17787 5 + # be 0.17160 5 b 0.22424 5 c 0.27995 5 + # n 0.35791 5 o 0.47901 5 f 0.63852 5 + # ne 0.83235 5 na 1.11411 9 mg 1.27115 9 + # al 1.44695 14 si 1.61098 14 p 1.76661 14 + # s 1.98823 14 cl 2.22845 14 ar 2.48796 14 + # k 0.37425 11 ca 0.46097 11 sc 0.44489 21 + # ti 0.40499 21 v 0.37841 21 cr 0.37344 21 + # mn 0.36125 21 fe 0.36001 21 co 0.36293 21 + # ni 0.24380 21 cu 0.40530 21 zn 0.39651 21 + # ga 0.35002 32 ge 0.34578 32 as 0.34953 32 + # se 0.36731 32 br 0.38201 32 kr 0.39971 32 + &END GCP_POTENTIAL &HF &SCREENING EPS_SCHWARZ 1.0E-10 - &END - &END - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL PAIR_POTENTIAL - &PAIR_POTENTIAL - TYPE DFTD3(BJ) - D3BJ_SCALING 1.0000 0.4171 0.8777 2.9149 - PARAMETER_FILE_NAME dftd3.dat - SHORT_RANGE_CORRECTION TRUE - SHORT_RANGE_CORRECTION_PARAMETERS 0.03 0.70 1.50 0.75 - &PRINT_DFTD - &END - &END PAIR_POTENTIAL - &END vdW_POTENTIAL - &gcp_potential - GLOBAL_PARAMETERS 0.1290 1.1549 1.1763 1.1526 - DELTA_ENERGY H 0.04240 - DELTA_ENERGY O 0.47901 - DELTA_ENERGY C 0.27995 - DELTA_ENERGY N 0.35791 - VERBOSE T -# elem emiss nbas elem emiss nbas elem emiss nbas -# h 0.04240 1 he 0.02832 1 li 0.17787 5 -# be 0.17160 5 b 0.22424 5 c 0.27995 5 -# n 0.35791 5 o 0.47901 5 f 0.63852 5 -# ne 0.83235 5 na 1.11411 9 mg 1.27115 9 -# al 1.44695 14 si 1.61098 14 p 1.76661 14 -# s 1.98823 14 cl 2.22845 14 ar 2.48796 14 -# k 0.37425 11 ca 0.46097 11 sc 0.44489 21 -# ti 0.40499 21 v 0.37841 21 cr 0.37344 21 -# mn 0.36125 21 fe 0.36001 21 co 0.36293 21 -# ni 0.24380 21 cu 0.40530 21 zn 0.39651 21 -# ga 0.35002 32 ge 0.34578 32 as 0.34953 32 -# se 0.36731 32 br 0.38201 32 kr 0.39971 32 - &END GCP_POTENTIAL + &END SCREENING + &END HF + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL PAIR_POTENTIAL + &PAIR_POTENTIAL + D3BJ_SCALING 1.0000 0.4171 0.8777 2.9149 + PARAMETER_FILE_NAME dftd3.dat + SHORT_RANGE_CORRECTION TRUE + SHORT_RANGE_CORRECTION_PARAMETERS 0.03 0.70 1.50 0.75 + TYPE DFTD3(BJ) + &PRINT_DFTD + &END PRINT_DFTD + &END PAIR_POTENTIAL + &END VDW_POTENTIAL + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - PSOLVER MT - &END &END DFT &SUBSYS &CELL @@ -74,26 +75,26 @@ PERIODIC NONE &END CELL &COORD - UNIT bohr - O 0.000000 0.000000 0.000000 - O 4.000000 0.000000 0.000000 - O 8.000000 0.000000 0.000000 + UNIT bohr + O 0.000000 0.000000 0.000000 + O 4.000000 0.000000 0.000000 + O 8.000000 0.000000 0.000000 &END COORD &KIND H BASIS_SET minix POTENTIAL ALL - &END + &END KIND &KIND C BASIS_SET minix POTENTIAL ALL - &END + &END KIND &KIND O BASIS_SET minix POTENTIAL ALL - &END + &END KIND &KIND N BASIS_SET minix POTENTIAL ALL - &END + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-hf-3c/o2.inp b/tests/QS/regtest-hf-3c/o2.inp index 93bf922c47..aa59c98268 100644 --- a/tests/QS/regtest-hf-3c/o2.inp +++ b/tests/QS/regtest-hf-3c/o2.inp @@ -1,72 +1,73 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT o2 RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD QS &DFT - LSD BASIS_SET_FILE_NAME BASIS_MINIX + LSD POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 - REL_CUTOFF 30 + REL_CUTOFF 30 &END MGRID + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON &QS METHOD GAPW &END QS &SCF - SCF_GUESS ATOMIC - MAX_SCF 1 EPS_SCF 1.0e-6 + MAX_SCF 1 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL + &GCP_POTENTIAL + DELTA_ENERGY H 0.04240 + DELTA_ENERGY O 0.47901 + DELTA_ENERGY C 0.27995 + DELTA_ENERGY N 0.35791 + GLOBAL_PARAMETERS 0.1290 1.1549 1.1763 1.1526 + VERBOSE T + # elem emiss nbas elem emiss nbas elem emiss nbas + # h 0.04240 1 he 0.02832 1 li 0.17787 5 + # be 0.17160 5 b 0.22424 5 c 0.27995 5 + # n 0.35791 5 o 0.47901 5 f 0.63852 5 + # ne 0.83235 5 na 1.11411 9 mg 1.27115 9 + # al 1.44695 14 si 1.61098 14 p 1.76661 14 + # s 1.98823 14 cl 2.22845 14 ar 2.48796 14 + # k 0.37425 11 ca 0.46097 11 sc 0.44489 21 + # ti 0.40499 21 v 0.37841 21 cr 0.37344 21 + # mn 0.36125 21 fe 0.36001 21 co 0.36293 21 + # ni 0.24380 21 cu 0.40530 21 zn 0.39651 21 + # ga 0.35002 32 ge 0.34578 32 as 0.34953 32 + # se 0.36731 32 br 0.38201 32 kr 0.39971 32 + &END GCP_POTENTIAL &HF &SCREENING EPS_SCHWARZ 1.0E-10 - &END - &END - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL PAIR_POTENTIAL - &PAIR_POTENTIAL - TYPE DFTD3(BJ) - D3BJ_SCALING 1.0000 0.4171 0.8777 2.9149 - PARAMETER_FILE_NAME dftd3.dat - SHORT_RANGE_CORRECTION TRUE - SHORT_RANGE_CORRECTION_PARAMETERS 0.03 0.70 1.50 0.75 - &PRINT_DFTD - &END - &END PAIR_POTENTIAL - &END vdW_POTENTIAL - &gcp_potential - GLOBAL_PARAMETERS 0.1290 1.1549 1.1763 1.1526 - DELTA_ENERGY H 0.04240 - DELTA_ENERGY O 0.47901 - DELTA_ENERGY C 0.27995 - DELTA_ENERGY N 0.35791 - VERBOSE T -# elem emiss nbas elem emiss nbas elem emiss nbas -# h 0.04240 1 he 0.02832 1 li 0.17787 5 -# be 0.17160 5 b 0.22424 5 c 0.27995 5 -# n 0.35791 5 o 0.47901 5 f 0.63852 5 -# ne 0.83235 5 na 1.11411 9 mg 1.27115 9 -# al 1.44695 14 si 1.61098 14 p 1.76661 14 -# s 1.98823 14 cl 2.22845 14 ar 2.48796 14 -# k 0.37425 11 ca 0.46097 11 sc 0.44489 21 -# ti 0.40499 21 v 0.37841 21 cr 0.37344 21 -# mn 0.36125 21 fe 0.36001 21 co 0.36293 21 -# ni 0.24380 21 cu 0.40530 21 zn 0.39651 21 -# ga 0.35002 32 ge 0.34578 32 as 0.34953 32 -# se 0.36731 32 br 0.38201 32 kr 0.39971 32 - &END GCP_POTENTIAL + &END SCREENING + &END HF + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL PAIR_POTENTIAL + &PAIR_POTENTIAL + D3BJ_SCALING 1.0000 0.4171 0.8777 2.9149 + PARAMETER_FILE_NAME dftd3.dat + SHORT_RANGE_CORRECTION TRUE + SHORT_RANGE_CORRECTION_PARAMETERS 0.03 0.70 1.50 0.75 + TYPE DFTD3(BJ) + &PRINT_DFTD + &END PRINT_DFTD + &END PAIR_POTENTIAL + &END VDW_POTENTIAL + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - PSOLVER MT - &END &END DFT &SUBSYS &CELL @@ -74,25 +75,25 @@ PERIODIC NONE &END CELL &COORD - UNIT bohr - O 0.000000 0.000000 0.000000 - O 4.000000 0.000000 0.000000 + UNIT bohr + O 0.000000 0.000000 0.000000 + O 4.000000 0.000000 0.000000 &END COORD &KIND H BASIS_SET minix POTENTIAL ALL - &END + &END KIND &KIND C BASIS_SET minix POTENTIAL ALL - &END + &END KIND &KIND O BASIS_SET minix POTENTIAL ALL - &END + &END KIND &KIND N BASIS_SET minix POTENTIAL ALL - &END + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-hf-3c/taxol.inp b/tests/QS/regtest-hf-3c/taxol.inp index 1bbe91ed5a..4cc3a86415 100644 --- a/tests/QS/regtest-hf-3c/taxol.inp +++ b/tests/QS/regtest-hf-3c/taxol.inp @@ -1,8 +1,9 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT taxol RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD QS &DFT @@ -10,63 +11,63 @@ POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 - REL_CUTOFF 30 + REL_CUTOFF 30 &END MGRID - &QS - METHOD GAPW - EPS_DEFAULT 1.e-16 - &END QS - &SCF - SCF_GUESS ATOMIC - MAX_SCF 1 - EPS_SCF 1.0e-6 - &END SCF - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - &SCREENING - EPS_SCHWARZ 1.0E-10 - &END - &END - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL PAIR_POTENTIAL - &PAIR_POTENTIAL - TYPE DFTD3(BJ) - D3BJ_SCALING 1.0000 0.4171 0.8777 2.9149 - PARAMETER_FILE_NAME dftd3.dat - SHORT_RANGE_CORRECTION TRUE - SHORT_RANGE_CORRECTION_PARAMETERS 0.03 0.70 1.50 0.75 - &PRINT_DFTD - &END - &END PAIR_POTENTIAL - &END vdW_POTENTIAL - &gcp_potential - GLOBAL_PARAMETERS 0.1290 1.1549 1.1763 1.1526 - DELTA_ENERGY H 0.04240 - DELTA_ENERGY O 0.47901 - DELTA_ENERGY C 0.27995 - DELTA_ENERGY N 0.35791 - VERBOSE T -# elem emiss nbas elem emiss nbas elem emiss nbas -# h 0.04240 1 he 0.02832 1 li 0.17787 5 -# be 0.17160 5 b 0.22424 5 c 0.27995 5 -# n 0.35791 5 o 0.47901 5 f 0.63852 5 -# ne 0.83235 5 na 1.11411 9 mg 1.27115 9 -# al 1.44695 14 si 1.61098 14 p 1.76661 14 -# s 1.98823 14 cl 2.22845 14 ar 2.48796 14 -# k 0.37425 11 ca 0.46097 11 sc 0.44489 21 -# ti 0.40499 21 v 0.37841 21 cr 0.37344 21 -# mn 0.36125 21 fe 0.36001 21 co 0.36293 21 -# ni 0.24380 21 cu 0.40530 21 zn 0.39651 21 -# ga 0.35002 32 ge 0.34578 32 as 0.34953 32 -# se 0.36731 32 br 0.38201 32 kr 0.39971 32 - &END GCP_POTENTIAL - &END XC &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_DEFAULT 1.e-16 + METHOD GAPW + &END QS + &SCF + EPS_SCF 1.0e-6 + MAX_SCF 1 + SCF_GUESS ATOMIC + &END SCF + &XC + &GCP_POTENTIAL + DELTA_ENERGY H 0.04240 + DELTA_ENERGY O 0.47901 + DELTA_ENERGY C 0.27995 + DELTA_ENERGY N 0.35791 + GLOBAL_PARAMETERS 0.1290 1.1549 1.1763 1.1526 + VERBOSE T + # elem emiss nbas elem emiss nbas elem emiss nbas + # h 0.04240 1 he 0.02832 1 li 0.17787 5 + # be 0.17160 5 b 0.22424 5 c 0.27995 5 + # n 0.35791 5 o 0.47901 5 f 0.63852 5 + # ne 0.83235 5 na 1.11411 9 mg 1.27115 9 + # al 1.44695 14 si 1.61098 14 p 1.76661 14 + # s 1.98823 14 cl 2.22845 14 ar 2.48796 14 + # k 0.37425 11 ca 0.46097 11 sc 0.44489 21 + # ti 0.40499 21 v 0.37841 21 cr 0.37344 21 + # mn 0.36125 21 fe 0.36001 21 co 0.36293 21 + # ni 0.24380 21 cu 0.40530 21 zn 0.39651 21 + # ga 0.35002 32 ge 0.34578 32 as 0.34953 32 + # se 0.36731 32 br 0.38201 32 kr 0.39971 32 + &END GCP_POTENTIAL + &HF + &SCREENING + EPS_SCHWARZ 1.0E-10 + &END SCREENING + &END HF + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL PAIR_POTENTIAL + &PAIR_POTENTIAL + D3BJ_SCALING 1.0000 0.4171 0.8777 2.9149 + PARAMETER_FILE_NAME dftd3.dat + SHORT_RANGE_CORRECTION TRUE + SHORT_RANGE_CORRECTION_PARAMETERS 0.03 0.70 1.50 0.75 + TYPE DFTD3(BJ) + &PRINT_DFTD + &END PRINT_DFTD + &END PAIR_POTENTIAL + &END VDW_POTENTIAL + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS &CELL @@ -74,124 +75,124 @@ PERIODIC NONE &END CELL &COORD - UNIT bohr - C -2.75422175362833 4.88205595547640 -3.35668019764011 - C -4.89636437694867 3.48111474498741 -4.66577349906772 - C -3.14587898089591 7.00916526986790 -1.47767402736533 - C -0.39112727923381 3.98833834149900 -3.64501356107012 - C -4.65506670157627 0.68960657647565 -3.78685362412784 - C -2.31332074784111 5.93805020424707 1.12814603019323 - C 0.09089322841768 1.46235809123155 -4.91230651085006 - C 1.96693005487524 5.26082579230782 -2.70107385817416 - C -7.61685041311990 4.41676098862359 -4.27367586421650 - O -5.62383954061628 8.03714545877456 -1.33049858660306 - C -4.52045648245173 3.65946126011641 -7.55996679527227 - H -1.84177110780185 8.57576662860584 -1.89303703430124 - C -5.13243580268152 0.40403946264478 -0.86393188517975 - C -3.71347095525440 3.79294546628795 2.51849054375829 - O -6.61168374546654 -0.65386883548323 -5.01235773979409 - C -2.10762359900994 -0.42898639683603 -4.65782103220549 - O -0.35238413511144 6.74945463069459 1.94980804066986 - O 2.22524359337752 0.24754838843429 -3.69760951132643 - C -5.97657298910859 10.44092860818972 -2.08867755277763 - H -5.84453199337999 2.39429290249141 -8.50026768917311 - H -2.61949375929026 3.18064406703739 -8.16681889075526 - H -4.90473711850306 5.58947877125332 -8.16765575917408 - H -8.88162145572969 3.15570277168137 -5.30027698963047 - H -7.83825477939877 6.30836465515381 -5.04920693291460 - H -8.21625444059990 4.43661593457266 -2.31510552529948 - H 3.48574782410364 4.97906414496096 -4.06580553999356 - H 2.55751755667330 4.45198098416919 -0.89670761081202 - H 1.69543966453997 7.28141481571322 -2.43557502863277 - H 0.62286616389413 1.72785562695556 -6.90321258147153 - C -3.03248696059022 1.28827683819439 1.03261433538677 - C -2.66036475699012 3.90306380603502 5.31049897601019 - C -6.55109930013046 4.33728093195026 2.78265895208614 - O -5.68447896699966 -2.24003494226763 -0.49225534896911 - H -6.77127058463450 -2.30742873301951 -4.24721563014199 - C 4.38919515350772 -0.01727680729772 -4.92750625715577 - H -2.42067549348539 -1.33700865832034 -6.48496725784320 - H -1.53950069221244 -1.90354293785717 -3.33566589444156 - H -6.89722109959338 1.40039398258999 -0.45980320279725 - C -8.65977934424017 11.25189491756870 -1.60795349896372 - O -4.36186712637548 11.73356468493966 -3.00602571174966 - C -2.13846158901065 -0.93507487124965 2.71225450939085 - C -0.17601450117489 2.48050180266109 5.63641123557416 - O -4.46642024637622 3.09117055703745 7.08004603516665 - H -1.32761907425908 1.71171379305483 -0.06004279427161 - C -7.88079656414129 -2.86785289931735 0.62024273043224 - H -6.79663808729591 5.91464781461330 4.08330652620012 - H -7.51403163140735 2.69902445675473 3.57087654500199 - H -7.44886189316021 4.84692014828003 1.01541211055408 - H -2.32994502928741 5.91837360344958 5.70368188588543 - C 6.23640343719723 -1.71691542074622 -3.48505893590230 - O 4.90608977364205 0.96358302217710 -6.91255859364461 - H -8.95018172414545 13.14957685773710 -2.33874539972598 - H -9.01383089081425 11.21828386500458 0.41939820347943 - H -9.95426564852871 9.93490300004304 -2.51423269320752 - C -0.50442470804037 -0.30326765337150 5.04548880188861 - C -3.95357943210590 -2.16405001923217 4.61989078502303 - O -0.96833297587134 -2.66006294543500 0.96045744368580 - H -4.06828240944650 1.37755551634343 7.62563495419667 - H 1.26792608465731 3.28800786551726 4.41183663823650 - H 0.44887388611826 2.66812100457173 7.59556351117105 - O -9.37033865414920 -1.34693826681822 1.43115546398267 - C -8.23241043866238 -5.64735838430951 0.77816295700356 - C 8.46218736839208 -0.05304708887146 -2.51253314803634 - O 5.02077123832797 -3.02350801140142 -1.53581458156187 - H 6.99182242704328 -3.10269620933609 -4.83385300940165 - O -2.33116640649002 -1.49977678243844 6.67761982092692 - C 0.01884127140618 -4.88468883322427 1.64225736838665 - H -4.16500289381031 -4.21140182964611 4.43716572795657 - H -5.80481804486070 -1.25624563717105 4.78335998170243 - H 1.30702395724853 -1.30312799473358 5.09896111525751 - C -10.31931343489841 -6.56118929268801 2.10750154472034 - C -6.53872425052417 -7.33640405183194 -0.33144081060646 - C 10.75166785917711 -1.53835912450025 -1.65885800844686 - N 7.46999111101415 1.63117940305486 -0.54579410827088 - H 9.03497087444481 1.17943011266750 -4.08134444025290 - H 3.72272508337098 -1.95075651250539 -0.78857749276112 - O 0.26038541584440 -5.62138263220708 3.77448961105768 - C 0.79020534468577 -6.42909118298574 -0.62945542330994 - C -10.69898451734659 -9.14038461994881 2.33461325654239 - C -6.92948455519594 -9.91464865360206 -0.09902701044444 - H -11.61898838013555 -5.22445034257893 2.95781253200858 - H -4.92664885367749 -6.62377821613846 -1.37394969966546 - C 13.06741392749892 -0.28224600190127 -1.57185466919596 - C 10.64491807061757 -4.07394950684923 -0.96743510107778 - C 6.30353106105665 0.59634471844069 1.57090033564930 - H 6.24477407196677 2.88198412021953 -1.34346073680208 - H -0.45167574558374 -8.06746588469714 -0.73469509421189 - H 2.71612645607674 -7.09512152613059 -0.35626910730471 - H 0.66378643268868 -5.34375908969597 -2.36648836149020 - C -9.00331942114607 -10.81657464414146 1.23519826465783 - H -12.31610332239828 -9.85003552359730 3.37248177184792 - H -5.61190905597755 -11.22746482819311 -0.95799714348069 - C 15.23250461685864 -1.53138908472102 -0.78543460344008 - C 12.81584681145065 -5.32131711143592 -0.18580328467309 - O 4.13643431181960 1.19055530546031 2.07477806937000 - C 7.85671181743914 -1.03597887652096 3.23907719586055 - H 13.16708189075178 1.69320102500146 -2.11033513523406 - H 8.86964807254477 -5.08894394415900 -0.99666723342523 - H -9.29830568244296 -12.83574606425507 1.41784191742182 - C 15.11010391360424 -4.05696073250481 -0.08711166034559 - C 10.32350874633572 -0.34179122139165 3.85153710083126 - C 6.79252560972846 -3.18951151680852 4.32074038536061 - H 17.01806987741279 -0.52911033379028 -0.71754578030844 - H 12.70545902828425 -7.29286656425878 0.36073524265411 - C 11.72953198165022 -1.82482837492992 5.48955863706336 - C 8.21575004808072 -4.68013477485924 5.93615318804377 - H 16.79925354836453 -5.03600851477630 0.53276304207989 - H 11.11963623702429 1.36747523392382 3.05057597822599 - H 4.86666579164096 -3.70660320433175 3.85606162241743 - C 10.68418523664758 -4.00288306661292 6.51656221602793 - H 13.64856556643712 -1.28400567524983 5.96139006086769 - H 7.39457824978855 -6.36991639262988 6.75199678774226 - H 11.79525679743083 -5.16879168381238 7.78319070073019 + UNIT bohr + C -2.75422175362833 4.88205595547640 -3.35668019764011 + C -4.89636437694867 3.48111474498741 -4.66577349906772 + C -3.14587898089591 7.00916526986790 -1.47767402736533 + C -0.39112727923381 3.98833834149900 -3.64501356107012 + C -4.65506670157627 0.68960657647565 -3.78685362412784 + C -2.31332074784111 5.93805020424707 1.12814603019323 + C 0.09089322841768 1.46235809123155 -4.91230651085006 + C 1.96693005487524 5.26082579230782 -2.70107385817416 + C -7.61685041311990 4.41676098862359 -4.27367586421650 + O -5.62383954061628 8.03714545877456 -1.33049858660306 + C -4.52045648245173 3.65946126011641 -7.55996679527227 + H -1.84177110780185 8.57576662860584 -1.89303703430124 + C -5.13243580268152 0.40403946264478 -0.86393188517975 + C -3.71347095525440 3.79294546628795 2.51849054375829 + O -6.61168374546654 -0.65386883548323 -5.01235773979409 + C -2.10762359900994 -0.42898639683603 -4.65782103220549 + O -0.35238413511144 6.74945463069459 1.94980804066986 + O 2.22524359337752 0.24754838843429 -3.69760951132643 + C -5.97657298910859 10.44092860818972 -2.08867755277763 + H -5.84453199337999 2.39429290249141 -8.50026768917311 + H -2.61949375929026 3.18064406703739 -8.16681889075526 + H -4.90473711850306 5.58947877125332 -8.16765575917408 + H -8.88162145572969 3.15570277168137 -5.30027698963047 + H -7.83825477939877 6.30836465515381 -5.04920693291460 + H -8.21625444059990 4.43661593457266 -2.31510552529948 + H 3.48574782410364 4.97906414496096 -4.06580553999356 + H 2.55751755667330 4.45198098416919 -0.89670761081202 + H 1.69543966453997 7.28141481571322 -2.43557502863277 + H 0.62286616389413 1.72785562695556 -6.90321258147153 + C -3.03248696059022 1.28827683819439 1.03261433538677 + C -2.66036475699012 3.90306380603502 5.31049897601019 + C -6.55109930013046 4.33728093195026 2.78265895208614 + O -5.68447896699966 -2.24003494226763 -0.49225534896911 + H -6.77127058463450 -2.30742873301951 -4.24721563014199 + C 4.38919515350772 -0.01727680729772 -4.92750625715577 + H -2.42067549348539 -1.33700865832034 -6.48496725784320 + H -1.53950069221244 -1.90354293785717 -3.33566589444156 + H -6.89722109959338 1.40039398258999 -0.45980320279725 + C -8.65977934424017 11.25189491756870 -1.60795349896372 + O -4.36186712637548 11.73356468493966 -3.00602571174966 + C -2.13846158901065 -0.93507487124965 2.71225450939085 + C -0.17601450117489 2.48050180266109 5.63641123557416 + O -4.46642024637622 3.09117055703745 7.08004603516665 + H -1.32761907425908 1.71171379305483 -0.06004279427161 + C -7.88079656414129 -2.86785289931735 0.62024273043224 + H -6.79663808729591 5.91464781461330 4.08330652620012 + H -7.51403163140735 2.69902445675473 3.57087654500199 + H -7.44886189316021 4.84692014828003 1.01541211055408 + H -2.32994502928741 5.91837360344958 5.70368188588543 + C 6.23640343719723 -1.71691542074622 -3.48505893590230 + O 4.90608977364205 0.96358302217710 -6.91255859364461 + H -8.95018172414545 13.14957685773710 -2.33874539972598 + H -9.01383089081425 11.21828386500458 0.41939820347943 + H -9.95426564852871 9.93490300004304 -2.51423269320752 + C -0.50442470804037 -0.30326765337150 5.04548880188861 + C -3.95357943210590 -2.16405001923217 4.61989078502303 + O -0.96833297587134 -2.66006294543500 0.96045744368580 + H -4.06828240944650 1.37755551634343 7.62563495419667 + H 1.26792608465731 3.28800786551726 4.41183663823650 + H 0.44887388611826 2.66812100457173 7.59556351117105 + O -9.37033865414920 -1.34693826681822 1.43115546398267 + C -8.23241043866238 -5.64735838430951 0.77816295700356 + C 8.46218736839208 -0.05304708887146 -2.51253314803634 + O 5.02077123832797 -3.02350801140142 -1.53581458156187 + H 6.99182242704328 -3.10269620933609 -4.83385300940165 + O -2.33116640649002 -1.49977678243844 6.67761982092692 + C 0.01884127140618 -4.88468883322427 1.64225736838665 + H -4.16500289381031 -4.21140182964611 4.43716572795657 + H -5.80481804486070 -1.25624563717105 4.78335998170243 + H 1.30702395724853 -1.30312799473358 5.09896111525751 + C -10.31931343489841 -6.56118929268801 2.10750154472034 + C -6.53872425052417 -7.33640405183194 -0.33144081060646 + C 10.75166785917711 -1.53835912450025 -1.65885800844686 + N 7.46999111101415 1.63117940305486 -0.54579410827088 + H 9.03497087444481 1.17943011266750 -4.08134444025290 + H 3.72272508337098 -1.95075651250539 -0.78857749276112 + O 0.26038541584440 -5.62138263220708 3.77448961105768 + C 0.79020534468577 -6.42909118298574 -0.62945542330994 + C -10.69898451734659 -9.14038461994881 2.33461325654239 + C -6.92948455519594 -9.91464865360206 -0.09902701044444 + H -11.61898838013555 -5.22445034257893 2.95781253200858 + H -4.92664885367749 -6.62377821613846 -1.37394969966546 + C 13.06741392749892 -0.28224600190127 -1.57185466919596 + C 10.64491807061757 -4.07394950684923 -0.96743510107778 + C 6.30353106105665 0.59634471844069 1.57090033564930 + H 6.24477407196677 2.88198412021953 -1.34346073680208 + H -0.45167574558374 -8.06746588469714 -0.73469509421189 + H 2.71612645607674 -7.09512152613059 -0.35626910730471 + H 0.66378643268868 -5.34375908969597 -2.36648836149020 + C -9.00331942114607 -10.81657464414146 1.23519826465783 + H -12.31610332239828 -9.85003552359730 3.37248177184792 + H -5.61190905597755 -11.22746482819311 -0.95799714348069 + C 15.23250461685864 -1.53138908472102 -0.78543460344008 + C 12.81584681145065 -5.32131711143592 -0.18580328467309 + O 4.13643431181960 1.19055530546031 2.07477806937000 + C 7.85671181743914 -1.03597887652096 3.23907719586055 + H 13.16708189075178 1.69320102500146 -2.11033513523406 + H 8.86964807254477 -5.08894394415900 -0.99666723342523 + H -9.29830568244296 -12.83574606425507 1.41784191742182 + C 15.11010391360424 -4.05696073250481 -0.08711166034559 + C 10.32350874633572 -0.34179122139165 3.85153710083126 + C 6.79252560972846 -3.18951151680852 4.32074038536061 + H 17.01806987741279 -0.52911033379028 -0.71754578030844 + H 12.70545902828425 -7.29286656425878 0.36073524265411 + C 11.72953198165022 -1.82482837492992 5.48955863706336 + C 8.21575004808072 -4.68013477485924 5.93615318804377 + H 16.79925354836453 -5.03600851477630 0.53276304207989 + H 11.11963623702429 1.36747523392382 3.05057597822599 + H 4.86666579164096 -3.70660320433175 3.85606162241743 + C 10.68418523664758 -4.00288306661292 6.51656221602793 + H 13.64856556643712 -1.28400567524983 5.96139006086769 + H 7.39457824978855 -6.36991639262988 6.75199678774226 + H 11.79525679743083 -5.16879168381238 7.78319070073019 &END COORD &KIND DEFAULT BASIS_SET minix POTENTIAL ALL - &END + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-hfx-2/H2O-c.inp b/tests/QS/regtest-hfx-2/H2O-c.inp index 14e8671ac1..75ba60da3b 100644 --- a/tests/QS/regtest-hfx-2/H2O-c.inp +++ b/tests/QS/regtest-hfx-2/H2O-c.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-HF + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD QUICKSTEP &DFT @@ -6,13 +12,13 @@ &MGRID CUTOFF 100 &END MGRID - &QS - EPS_DEFAULT 1.0E-10 - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_DEFAULT 1.0E-10 + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE @@ -20,21 +26,21 @@ SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF - &SCREENING - EPS_SCHWARZ 1.0E-10 - &END + FRACTION 1.0 &INTERACTION_POTENTIAL POTENTIAL_TYPE COULOMB - &END + &END INTERACTION_POTENTIAL &MEMORY - MAX_MEMORY 100 EPS_STORAGE_SCALING 0.1 - &END - FRACTION 1.0 - &END + MAX_MEMORY 100 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-10 + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -43,9 +49,9 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET ORB DZVP-GTH-PBE @@ -57,8 +63,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-HF - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-hfx-2/H2O-lsd-c.inp b/tests/QS/regtest-hfx-2/H2O-lsd-c.inp index 8ce3c576b5..69a75dafd9 100644 --- a/tests/QS/regtest-hfx-2/H2O-lsd-c.inp +++ b/tests/QS/regtest-hfx-2/H2O-lsd-c.inp @@ -1,19 +1,25 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-HF + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD QUICKSTEP &DFT - LSD BASIS_SET_FILE_NAME BASIS_SET + LSD POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID - &QS - EPS_DEFAULT 1.0E-10 - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_DEFAULT 1.0E-10 + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE @@ -21,21 +27,21 @@ SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF - &SCREENING - EPS_SCHWARZ 1.0E-10 - &END + FRACTION 1.0 &INTERACTION_POTENTIAL POTENTIAL_TYPE COULOMB - &END + &END INTERACTION_POTENTIAL &MEMORY - MAX_MEMORY 100 EPS_STORAGE_SCALING 0.1 - &END - FRACTION 1.0 - &END + MAX_MEMORY 100 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-10 + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -44,9 +50,9 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET ORB DZVP-GTH-PBE @@ -58,8 +64,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-HF - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-hfx-2/H2O-lsd-c_ic.inp b/tests/QS/regtest-hfx-2/H2O-lsd-c_ic.inp index 88f6750ebf..b5f8920ebe 100644 --- a/tests/QS/regtest-hfx-2/H2O-lsd-c_ic.inp +++ b/tests/QS/regtest-hfx-2/H2O-lsd-c_ic.inp @@ -1,19 +1,25 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-HF + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD QUICKSTEP &DFT - LSD BASIS_SET_FILE_NAME BASIS_SET + LSD POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID - &QS - EPS_DEFAULT 1.0E-10 - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_DEFAULT 1.0E-10 + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE @@ -21,22 +27,22 @@ SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF - TREAT_LSD_IN_CORE T - &SCREENING - EPS_SCHWARZ 1.0E-10 - &END + FRACTION 1.0 + TREAT_LSD_IN_CORE T &INTERACTION_POTENTIAL POTENTIAL_TYPE COULOMB - &END + &END INTERACTION_POTENTIAL &MEMORY - MAX_MEMORY 100 EPS_STORAGE_SCALING 0.1 - &END - FRACTION 1.0 - &END + MAX_MEMORY 100 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-10 + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -45,9 +51,9 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET ORB DZVP-GTH-PBE @@ -59,8 +65,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-HF - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-hfx-2/H2O-lsd-sl.inp b/tests/QS/regtest-hfx-2/H2O-lsd-sl.inp index 7a1279cbf7..198ef9b253 100644 --- a/tests/QS/regtest-hfx-2/H2O-lsd-sl.inp +++ b/tests/QS/regtest-hfx-2/H2O-lsd-sl.inp @@ -1,19 +1,25 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-HF + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD QUICKSTEP &DFT - LSD BASIS_SET_FILE_NAME BASIS_SET + LSD POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID - &QS - EPS_DEFAULT 1.0E-10 - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_DEFAULT 1.0E-10 + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE @@ -21,36 +27,36 @@ SCF_GUESS ATOMIC &END SCF &XC + &HF + FRACTION 1.0 + &INTERACTION_POTENTIAL + OMEGA 0.2 + POTENTIAL_TYPE SHORTRANGE + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 100 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-10 + &END SCREENING + &END HF + &HF + FRACTION 1.0 + &INTERACTION_POTENTIAL + OMEGA 0.2 + POTENTIAL_TYPE LONGRANGE + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 100 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-10 + &END SCREENING + &END HF &XC_FUNCTIONAL NONE &END XC_FUNCTIONAL - &HF - &SCREENING - EPS_SCHWARZ 1.0E-10 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE SHORTRANGE - OMEGA 0.2 - &END - &MEMORY - MAX_MEMORY 100 - EPS_STORAGE_SCALING 0.1 - &END - FRACTION 1.0 - &END HF - &HF - &SCREENING - EPS_SCHWARZ 1.0E-10 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE LONGRANGE - OMEGA 0.2 - &END - &MEMORY - MAX_MEMORY 100 - EPS_STORAGE_SCALING 0.1 - &END - FRACTION 1.0 - &END HF &END XC &END DFT &SUBSYS @@ -59,9 +65,9 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET ORB DZVP-GTH-PBE @@ -73,8 +79,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-HF - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-hfx-2/H2O-lsd-sl_ic.inp b/tests/QS/regtest-hfx-2/H2O-lsd-sl_ic.inp index adfffabcac..6b43068369 100644 --- a/tests/QS/regtest-hfx-2/H2O-lsd-sl_ic.inp +++ b/tests/QS/regtest-hfx-2/H2O-lsd-sl_ic.inp @@ -1,19 +1,25 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-HF + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD QUICKSTEP &DFT - LSD BASIS_SET_FILE_NAME BASIS_SET + LSD POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID - &QS - EPS_DEFAULT 1.0E-10 - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_DEFAULT 1.0E-10 + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE @@ -21,38 +27,38 @@ SCF_GUESS ATOMIC &END SCF &XC + &HF + FRACTION 1.0 + TREAT_LSD_IN_CORE T + &INTERACTION_POTENTIAL + OMEGA 0.2 + POTENTIAL_TYPE SHORTRANGE + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 100 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-10 + &END SCREENING + &END HF + &HF + FRACTION 1.0 + TREAT_LSD_IN_CORE T + &INTERACTION_POTENTIAL + OMEGA 0.2 + POTENTIAL_TYPE LONGRANGE + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 100 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-10 + &END SCREENING + &END HF &XC_FUNCTIONAL NONE &END XC_FUNCTIONAL - &HF - TREAT_LSD_IN_CORE T - &SCREENING - EPS_SCHWARZ 1.0E-10 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE SHORTRANGE - OMEGA 0.2 - &END - &MEMORY - MAX_MEMORY 100 - EPS_STORAGE_SCALING 0.1 - &END - FRACTION 1.0 - &END HF - &HF - TREAT_LSD_IN_CORE T - &SCREENING - EPS_SCHWARZ 1.0E-10 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE LONGRANGE - OMEGA 0.2 - &END - &MEMORY - MAX_MEMORY 100 - EPS_STORAGE_SCALING 0.1 - &END - FRACTION 1.0 - &END HF &END XC &END DFT &SUBSYS @@ -61,9 +67,9 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET ORB DZVP-GTH-PBE @@ -75,8 +81,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-HF - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-hfx-2/H2O-sl.inp b/tests/QS/regtest-hfx-2/H2O-sl.inp index 6010ae218c..ba5fecd967 100644 --- a/tests/QS/regtest-hfx-2/H2O-sl.inp +++ b/tests/QS/regtest-hfx-2/H2O-sl.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-HF + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD QUICKSTEP &DFT @@ -6,13 +12,13 @@ &MGRID CUTOFF 100 &END MGRID - &QS - EPS_DEFAULT 1.0E-10 - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_DEFAULT 1.0E-10 + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE @@ -20,36 +26,36 @@ SCF_GUESS ATOMIC &END SCF &XC + &HF + FRACTION 1.0 + &INTERACTION_POTENTIAL + OMEGA 0.2 + POTENTIAL_TYPE SHORTRANGE + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 100 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-10 + &END SCREENING + &END HF + &HF + FRACTION 1.0 + &INTERACTION_POTENTIAL + OMEGA 0.2 + POTENTIAL_TYPE LONGRANGE + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 100 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-10 + &END SCREENING + &END HF &XC_FUNCTIONAL NONE &END XC_FUNCTIONAL - &HF - &SCREENING - EPS_SCHWARZ 1.0E-10 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE SHORTRANGE - OMEGA 0.2 - &END - &MEMORY - MAX_MEMORY 100 - EPS_STORAGE_SCALING 0.1 - &END - FRACTION 1.0 - &END HF - &HF - &SCREENING - EPS_SCHWARZ 1.0E-10 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE LONGRANGE - OMEGA 0.2 - &END - &MEMORY - MAX_MEMORY 100 - EPS_STORAGE_SCALING 0.1 - &END - FRACTION 1.0 - &END HF &END XC &END DFT &SUBSYS @@ -58,9 +64,9 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET ORB DZVP-GTH-PBE @@ -72,8 +78,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-HF - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-hfx-block/H2-block-01.inp b/tests/QS/regtest-hfx-block/H2-block-01.inp index 2dac587677..9b5a5b9471 100644 --- a/tests/QS/regtest-hfx-block/H2-block-01.inp +++ b/tests/QS/regtest-hfx-block/H2-block-01.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-hfx-1 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -7,14 +13,14 @@ CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GAPW - EPS_PGF_ORB 1.0E-15 - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_PGF_ORB 1.0E-15 + METHOD GAPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE @@ -22,16 +28,16 @@ SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF + &MEMORY + MAX_MEMORY 0 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-15 - &END - &MEMORY - MAX_MEMORY 0 - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -40,160 +46,150 @@ PERIODIC NONE &END CELL &COORD - H01 6.0 6.0 5.2 - H02 6.0 6.0 6.0 - - H03 4.5 6.0 5.2 - H04 4.5 6.0 6.0 - - H05 7.5 6.0 5.2 - H06 7.5 6.0 6.0 - - H07 6.0 4.5 5.2 - H08 6.0 4.5 6.0 - - H09 4.5 4.5 5.2 - H10 4.5 4.5 6.0 - - H11 7.5 4.5 5.2 - H12 7.5 4.5 6.0 + H01 6.0 6.0 5.2 + H02 6.0 6.0 6.0 + H03 4.5 6.0 5.2 + H04 4.5 6.0 6.0 + H05 7.5 6.0 5.2 + H06 7.5 6.0 6.0 + H07 6.0 4.5 5.2 + H08 6.0 4.5 6.0 + H09 4.5 4.5 5.2 + H10 4.5 4.5 6.0 + H11 7.5 4.5 5.2 + H12 7.5 4.5 6.0 &END COORD - &KIND H01 ! nsgf 1 + &KIND H01 ! nsgf 1 ELEMENT H - &BASIS - 1 - 1 0 0 3 1 - 1.0 1.0 - 0.4 1.0 - 0.1 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 0 3 1 + 1.0 1.0 + 0.4 1.0 + 0.1 1.0 + &END BASIS &END KIND - &KIND H02 ! nsgf 2 + &KIND H02 ! nsgf 2 ELEMENT H - &BASIS - 1 - 1 0 0 3 2 - 1.0 1.0 1.0 - 0.4 1.0 0.0 - 0.1 1.0 0.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 0 3 2 + 1.0 1.0 1.0 + 0.4 1.0 0.0 + 0.1 1.0 0.0 + &END BASIS &END KIND - &KIND H03 ! nsgf 3 + &KIND H03 ! nsgf 3 ELEMENT H - &BASIS - 1 - 1 0 0 3 3 - 1.0 1.0 1.0 0.0 - 0.4 1.0 0.0 1.0 - 0.1 1.0 0.0 0.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 0 3 3 + 1.0 1.0 1.0 0.0 + 0.4 1.0 0.0 1.0 + 0.1 1.0 0.0 0.0 + &END BASIS &END KIND - &KIND H04 ! nsgf 4 + &KIND H04 ! nsgf 4 ELEMENT H - &BASIS - 1 - 1 0 1 3 1 1 - 1.0 1.0 1.0 - 0.4 1.0 1.0 - 0.1 1.0 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 1 3 1 1 + 1.0 1.0 1.0 + 0.4 1.0 1.0 + 0.1 1.0 1.0 + &END BASIS &END KIND - &KIND H05 !nsgf 5 + &KIND H05 !nsgf 5 ELEMENT H - &BASIS - 1 - 1 0 1 3 2 1 - 1.0 1.0 1.0 1.0 - 0.4 1.0 0.0 1.0 - 0.1 1.0 0.0 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 1 3 2 1 + 1.0 1.0 1.0 1.0 + 0.4 1.0 0.0 1.0 + 0.1 1.0 0.0 1.0 + &END BASIS &END KIND - &KIND H06 ! nsgf 6 + &KIND H06 ! nsgf 6 ELEMENT H - &BASIS - 1 - 1 0 1 3 3 1 - 1.0 1.0 1.0 0.0 1.0 - 0.4 1.0 0.0 1.0 1.0 - 0.1 1.0 0.0 0.0 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 1 3 3 1 + 1.0 1.0 1.0 0.0 1.0 + 0.4 1.0 0.0 1.0 1.0 + 0.1 1.0 0.0 0.0 1.0 + &END BASIS &END KIND - &KIND H07 ! nsgf 7 + &KIND H07 ! nsgf 7 ELEMENT H - &BASIS - 1 - 1 0 1 3 1 2 - 1.0 1.0 1.0 1.0 - 0.4 1.0 0.0 1.0 - 0.1 1.0 0.0 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 1 3 1 2 + 1.0 1.0 1.0 1.0 + 0.4 1.0 0.0 1.0 + 0.1 1.0 0.0 1.0 + &END BASIS &END KIND - &KIND H08 ! nsgf 9 + &KIND H08 ! nsgf 9 ELEMENT H - &BASIS - 1 - 1 0 2 3 1 1 1 - 1.0 1.0 1.0 1.0 - 0.4 1.0 1.0 1.0 - 0.1 1.0 1.0 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 2 3 1 1 1 + 1.0 1.0 1.0 1.0 + 0.4 1.0 1.0 1.0 + 0.1 1.0 1.0 1.0 + &END BASIS &END KIND - &KIND H09 ! nsgf 10 + &KIND H09 ! nsgf 10 ELEMENT H - &BASIS - 1 - 1 0 2 3 2 1 1 - 1.0 1.0 1.0 1.0 1.0 - 0.4 1.0 0.0 1.0 1.0 - 0.1 1.0 0.0 1.0 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 2 3 2 1 1 + 1.0 1.0 1.0 1.0 1.0 + 0.4 1.0 0.0 1.0 1.0 + 0.1 1.0 0.0 1.0 1.0 + &END BASIS &END KIND - &KIND H10 ! nsgf 11 + &KIND H10 ! nsgf 11 ELEMENT H - &BASIS - 1 - 1 0 2 3 3 1 1 - 1.0 1.0 1.0 0.0 1.0 1.0 - 0.4 1.0 0.0 1.0 1.0 1.0 - 0.1 1.0 0.0 0.0 1.0 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 2 3 3 1 1 + 1.0 1.0 1.0 0.0 1.0 1.0 + 0.4 1.0 0.0 1.0 1.0 1.0 + 0.1 1.0 0.0 0.0 1.0 1.0 + &END BASIS &END KIND - &KIND H11 ! nsgf 15 + &KIND H11 ! nsgf 15 ELEMENT H - &BASIS - 1 - 1 0 2 3 2 1 2 - 1.0 1.0 1.0 1.0 1.0 1.0 - 0.4 1.0 0.0 1.0 1.0 0.0 - 0.1 1.0 0.0 1.0 1.0 0.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 2 3 2 1 2 + 1.0 1.0 1.0 1.0 1.0 1.0 + 0.4 1.0 0.0 1.0 1.0 0.0 + 0.1 1.0 0.0 1.0 1.0 0.0 + &END BASIS &END KIND &KIND H12 ELEMENT H - &BASIS - 1 - 1 0 0 3 1 - 1.0 1.0 - 0.4 1.0 - 0.1 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 0 3 1 + 1.0 1.0 + 0.4 1.0 + 0.1 1.0 + &END BASIS &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-hfx-1 - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-hfx-block/H2-block-02.inp b/tests/QS/regtest-hfx-block/H2-block-02.inp index 6f75a1eaf4..363182f448 100644 --- a/tests/QS/regtest-hfx-block/H2-block-02.inp +++ b/tests/QS/regtest-hfx-block/H2-block-02.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-hfx-1 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -7,14 +13,14 @@ CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GAPW - EPS_PGF_ORB 1.0E-15 - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_PGF_ORB 1.0E-15 + METHOD GAPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE @@ -22,16 +28,16 @@ SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF + &MEMORY + MAX_MEMORY 0 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-15 - &END - &MEMORY - MAX_MEMORY 0 - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -40,155 +46,150 @@ PERIODIC NONE &END CELL &COORD - H12 7.5 4.5 6.0 - H11 7.5 4.5 5.2 - H10 4.5 4.5 6.0 - H09 4.5 4.5 5.2 - H08 6.0 4.5 6.0 - H07 6.0 4.5 5.2 - H06 7.5 6.0 6.0 - H05 7.5 6.0 5.2 - H04 4.5 6.0 6.0 - H03 4.5 6.0 5.2 - H02 6.0 6.0 6.0 - H01 6.0 6.0 5.2 + H12 7.5 4.5 6.0 + H11 7.5 4.5 5.2 + H10 4.5 4.5 6.0 + H09 4.5 4.5 5.2 + H08 6.0 4.5 6.0 + H07 6.0 4.5 5.2 + H06 7.5 6.0 6.0 + H05 7.5 6.0 5.2 + H04 4.5 6.0 6.0 + H03 4.5 6.0 5.2 + H02 6.0 6.0 6.0 + H01 6.0 6.0 5.2 &END COORD - &KIND H01 ! nsgf 1 + &KIND H01 ! nsgf 1 ELEMENT H - &BASIS - 1 - 1 0 0 3 1 - 1.0 1.0 - 0.4 1.0 - 0.1 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 0 3 1 + 1.0 1.0 + 0.4 1.0 + 0.1 1.0 + &END BASIS &END KIND - &KIND H02 ! nsgf 2 + &KIND H02 ! nsgf 2 ELEMENT H - &BASIS - 1 - 1 0 0 3 2 - 1.0 1.0 1.0 - 0.4 1.0 0.0 - 0.1 1.0 0.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 0 3 2 + 1.0 1.0 1.0 + 0.4 1.0 0.0 + 0.1 1.0 0.0 + &END BASIS &END KIND - &KIND H03 ! nsgf 3 + &KIND H03 ! nsgf 3 ELEMENT H - &BASIS - 1 - 1 0 0 3 3 - 1.0 1.0 1.0 0.0 - 0.4 1.0 0.0 1.0 - 0.1 1.0 0.0 0.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 0 3 3 + 1.0 1.0 1.0 0.0 + 0.4 1.0 0.0 1.0 + 0.1 1.0 0.0 0.0 + &END BASIS &END KIND - &KIND H04 ! nsgf 4 + &KIND H04 ! nsgf 4 ELEMENT H - &BASIS - 1 - 1 0 1 3 1 1 - 1.0 1.0 1.0 - 0.4 1.0 1.0 - 0.1 1.0 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 1 3 1 1 + 1.0 1.0 1.0 + 0.4 1.0 1.0 + 0.1 1.0 1.0 + &END BASIS &END KIND - &KIND H05 !nsgf 5 + &KIND H05 !nsgf 5 ELEMENT H - &BASIS - 1 - 1 0 1 3 2 1 - 1.0 1.0 1.0 1.0 - 0.4 1.0 0.0 1.0 - 0.1 1.0 0.0 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 1 3 2 1 + 1.0 1.0 1.0 1.0 + 0.4 1.0 0.0 1.0 + 0.1 1.0 0.0 1.0 + &END BASIS &END KIND - &KIND H06 ! nsgf 6 + &KIND H06 ! nsgf 6 ELEMENT H - &BASIS - 1 - 1 0 1 3 3 1 - 1.0 1.0 1.0 0.0 1.0 - 0.4 1.0 0.0 1.0 1.0 - 0.1 1.0 0.0 0.0 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 1 3 3 1 + 1.0 1.0 1.0 0.0 1.0 + 0.4 1.0 0.0 1.0 1.0 + 0.1 1.0 0.0 0.0 1.0 + &END BASIS &END KIND - &KIND H07 ! nsgf 7 + &KIND H07 ! nsgf 7 ELEMENT H - &BASIS - 1 - 1 0 1 3 1 2 - 1.0 1.0 1.0 1.0 - 0.4 1.0 0.0 1.0 - 0.1 1.0 0.0 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 1 3 1 2 + 1.0 1.0 1.0 1.0 + 0.4 1.0 0.0 1.0 + 0.1 1.0 0.0 1.0 + &END BASIS &END KIND - &KIND H08 ! nsgf 9 + &KIND H08 ! nsgf 9 ELEMENT H - &BASIS - 1 - 1 0 2 3 1 1 1 - 1.0 1.0 1.0 1.0 - 0.4 1.0 1.0 1.0 - 0.1 1.0 1.0 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 2 3 1 1 1 + 1.0 1.0 1.0 1.0 + 0.4 1.0 1.0 1.0 + 0.1 1.0 1.0 1.0 + &END BASIS &END KIND - &KIND H09 ! nsgf 10 + &KIND H09 ! nsgf 10 ELEMENT H - &BASIS - 1 - 1 0 2 3 2 1 1 - 1.0 1.0 1.0 1.0 1.0 - 0.4 1.0 0.0 1.0 1.0 - 0.1 1.0 0.0 1.0 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 2 3 2 1 1 + 1.0 1.0 1.0 1.0 1.0 + 0.4 1.0 0.0 1.0 1.0 + 0.1 1.0 0.0 1.0 1.0 + &END BASIS &END KIND - &KIND H10 ! nsgf 11 + &KIND H10 ! nsgf 11 ELEMENT H - &BASIS - 1 - 1 0 2 3 3 1 1 - 1.0 1.0 1.0 0.0 1.0 1.0 - 0.4 1.0 0.0 1.0 1.0 1.0 - 0.1 1.0 0.0 0.0 1.0 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 2 3 3 1 1 + 1.0 1.0 1.0 0.0 1.0 1.0 + 0.4 1.0 0.0 1.0 1.0 1.0 + 0.1 1.0 0.0 0.0 1.0 1.0 + &END BASIS &END KIND - &KIND H11 ! nsgf 15 + &KIND H11 ! nsgf 15 ELEMENT H - &BASIS - 1 - 1 0 2 3 2 1 2 - 1.0 1.0 1.0 1.0 1.0 1.0 - 0.4 1.0 0.0 1.0 1.0 0.0 - 0.1 1.0 0.0 1.0 1.0 0.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 2 3 2 1 2 + 1.0 1.0 1.0 1.0 1.0 1.0 + 0.4 1.0 0.0 1.0 1.0 0.0 + 0.1 1.0 0.0 1.0 1.0 0.0 + &END BASIS &END KIND &KIND H12 ELEMENT H - &BASIS - 1 - 1 0 0 3 1 - 1.0 1.0 - 0.4 1.0 - 0.1 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 0 3 1 + 1.0 1.0 + 0.4 1.0 + 0.1 1.0 + &END BASIS &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-hfx-1 - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-hfx-block/H2-block-03.inp b/tests/QS/regtest-hfx-block/H2-block-03.inp index feaf0eb465..408b08053f 100644 --- a/tests/QS/regtest-hfx-block/H2-block-03.inp +++ b/tests/QS/regtest-hfx-block/H2-block-03.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-hfx-1 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -7,14 +13,14 @@ CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GAPW - EPS_PGF_ORB 1.0E-15 - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_PGF_ORB 1.0E-15 + METHOD GAPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE @@ -22,16 +28,16 @@ SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF + &MEMORY + MAX_MEMORY 0 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-15 - &END - &MEMORY - MAX_MEMORY 0 - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -40,155 +46,150 @@ PERIODIC NONE &END CELL &COORD - H01 6.0 6.0 5.2 - H03 4.5 6.0 5.2 - H02 6.0 6.0 6.0 - H05 7.5 6.0 5.2 - H04 4.5 6.0 6.0 - H07 6.0 4.5 5.2 - H06 7.5 6.0 6.0 - H09 4.5 4.5 5.2 - H08 6.0 4.5 6.0 - H11 7.5 4.5 5.2 - H10 4.5 4.5 6.0 - H12 7.5 4.5 6.0 + H01 6.0 6.0 5.2 + H03 4.5 6.0 5.2 + H02 6.0 6.0 6.0 + H05 7.5 6.0 5.2 + H04 4.5 6.0 6.0 + H07 6.0 4.5 5.2 + H06 7.5 6.0 6.0 + H09 4.5 4.5 5.2 + H08 6.0 4.5 6.0 + H11 7.5 4.5 5.2 + H10 4.5 4.5 6.0 + H12 7.5 4.5 6.0 &END COORD - &KIND H01 ! nsgf 1 + &KIND H01 ! nsgf 1 ELEMENT H - &BASIS - 1 - 1 0 0 3 1 - 1.0 1.0 - 0.4 1.0 - 0.1 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 0 3 1 + 1.0 1.0 + 0.4 1.0 + 0.1 1.0 + &END BASIS &END KIND - &KIND H02 ! nsgf 2 + &KIND H02 ! nsgf 2 ELEMENT H - &BASIS - 1 - 1 0 0 3 2 - 1.0 1.0 1.0 - 0.4 1.0 0.0 - 0.1 1.0 0.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 0 3 2 + 1.0 1.0 1.0 + 0.4 1.0 0.0 + 0.1 1.0 0.0 + &END BASIS &END KIND - &KIND H03 ! nsgf 3 + &KIND H03 ! nsgf 3 ELEMENT H - &BASIS - 1 - 1 0 0 3 3 - 1.0 1.0 1.0 0.0 - 0.4 1.0 0.0 1.0 - 0.1 1.0 0.0 0.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 0 3 3 + 1.0 1.0 1.0 0.0 + 0.4 1.0 0.0 1.0 + 0.1 1.0 0.0 0.0 + &END BASIS &END KIND - &KIND H04 ! nsgf 4 + &KIND H04 ! nsgf 4 ELEMENT H - &BASIS - 1 - 1 0 1 3 1 1 - 1.0 1.0 1.0 - 0.4 1.0 1.0 - 0.1 1.0 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 1 3 1 1 + 1.0 1.0 1.0 + 0.4 1.0 1.0 + 0.1 1.0 1.0 + &END BASIS &END KIND - &KIND H05 !nsgf 5 + &KIND H05 !nsgf 5 ELEMENT H - &BASIS - 1 - 1 0 1 3 2 1 - 1.0 1.0 1.0 1.0 - 0.4 1.0 0.0 1.0 - 0.1 1.0 0.0 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 1 3 2 1 + 1.0 1.0 1.0 1.0 + 0.4 1.0 0.0 1.0 + 0.1 1.0 0.0 1.0 + &END BASIS &END KIND - &KIND H06 ! nsgf 6 + &KIND H06 ! nsgf 6 ELEMENT H - &BASIS - 1 - 1 0 1 3 3 1 - 1.0 1.0 1.0 0.0 1.0 - 0.4 1.0 0.0 1.0 1.0 - 0.1 1.0 0.0 0.0 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 1 3 3 1 + 1.0 1.0 1.0 0.0 1.0 + 0.4 1.0 0.0 1.0 1.0 + 0.1 1.0 0.0 0.0 1.0 + &END BASIS &END KIND - &KIND H07 ! nsgf 7 + &KIND H07 ! nsgf 7 ELEMENT H - &BASIS - 1 - 1 0 1 3 1 2 - 1.0 1.0 1.0 1.0 - 0.4 1.0 0.0 1.0 - 0.1 1.0 0.0 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 1 3 1 2 + 1.0 1.0 1.0 1.0 + 0.4 1.0 0.0 1.0 + 0.1 1.0 0.0 1.0 + &END BASIS &END KIND - &KIND H08 ! nsgf 9 + &KIND H08 ! nsgf 9 ELEMENT H - &BASIS - 1 - 1 0 2 3 1 1 1 - 1.0 1.0 1.0 1.0 - 0.4 1.0 1.0 1.0 - 0.1 1.0 1.0 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 2 3 1 1 1 + 1.0 1.0 1.0 1.0 + 0.4 1.0 1.0 1.0 + 0.1 1.0 1.0 1.0 + &END BASIS &END KIND - &KIND H09 ! nsgf 10 + &KIND H09 ! nsgf 10 ELEMENT H - &BASIS - 1 - 1 0 2 3 2 1 1 - 1.0 1.0 1.0 1.0 1.0 - 0.4 1.0 0.0 1.0 1.0 - 0.1 1.0 0.0 1.0 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 2 3 2 1 1 + 1.0 1.0 1.0 1.0 1.0 + 0.4 1.0 0.0 1.0 1.0 + 0.1 1.0 0.0 1.0 1.0 + &END BASIS &END KIND - &KIND H10 ! nsgf 11 + &KIND H10 ! nsgf 11 ELEMENT H - &BASIS - 1 - 1 0 2 3 3 1 1 - 1.0 1.0 1.0 0.0 1.0 1.0 - 0.4 1.0 0.0 1.0 1.0 1.0 - 0.1 1.0 0.0 0.0 1.0 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 2 3 3 1 1 + 1.0 1.0 1.0 0.0 1.0 1.0 + 0.4 1.0 0.0 1.0 1.0 1.0 + 0.1 1.0 0.0 0.0 1.0 1.0 + &END BASIS &END KIND - &KIND H11 ! nsgf 15 + &KIND H11 ! nsgf 15 ELEMENT H - &BASIS - 1 - 1 0 2 3 2 1 2 - 1.0 1.0 1.0 1.0 1.0 1.0 - 0.4 1.0 0.0 1.0 1.0 0.0 - 0.1 1.0 0.0 1.0 1.0 0.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 2 3 2 1 2 + 1.0 1.0 1.0 1.0 1.0 1.0 + 0.4 1.0 0.0 1.0 1.0 0.0 + 0.1 1.0 0.0 1.0 1.0 0.0 + &END BASIS &END KIND &KIND H12 ELEMENT H - &BASIS - 1 - 1 0 0 3 1 - 1.0 1.0 - 0.4 1.0 - 0.1 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 0 3 1 + 1.0 1.0 + 0.4 1.0 + 0.1 1.0 + &END BASIS &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-hfx-1 - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-hfx-block/H2-block-04.inp b/tests/QS/regtest-hfx-block/H2-block-04.inp index 6aba4eac74..ba5d00d687 100644 --- a/tests/QS/regtest-hfx-block/H2-block-04.inp +++ b/tests/QS/regtest-hfx-block/H2-block-04.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-hfx-1 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -7,14 +13,14 @@ CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GAPW - EPS_PGF_ORB 1.0E-15 - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_PGF_ORB 1.0E-15 + METHOD GAPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE @@ -22,16 +28,16 @@ SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF + &MEMORY + MAX_MEMORY 0 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-15 - &END - &MEMORY - MAX_MEMORY 0 - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -40,155 +46,150 @@ PERIODIC NONE &END CELL &COORD - H03 4.5 6.0 5.2 - H04 4.5 6.0 6.0 - H01 6.0 6.0 5.2 - H02 6.0 6.0 6.0 - H07 6.0 4.5 5.2 - H08 6.0 4.5 6.0 - H05 7.5 6.0 5.2 - H06 7.5 6.0 6.0 - H11 7.5 4.5 5.2 - H12 7.5 4.5 6.0 - H09 4.5 4.5 5.2 - H10 4.5 4.5 6.0 + H03 4.5 6.0 5.2 + H04 4.5 6.0 6.0 + H01 6.0 6.0 5.2 + H02 6.0 6.0 6.0 + H07 6.0 4.5 5.2 + H08 6.0 4.5 6.0 + H05 7.5 6.0 5.2 + H06 7.5 6.0 6.0 + H11 7.5 4.5 5.2 + H12 7.5 4.5 6.0 + H09 4.5 4.5 5.2 + H10 4.5 4.5 6.0 &END COORD - &KIND H01 ! nsgf 1 + &KIND H01 ! nsgf 1 ELEMENT H - &BASIS - 1 - 1 0 0 3 1 - 1.0 1.0 - 0.4 1.0 - 0.1 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 0 3 1 + 1.0 1.0 + 0.4 1.0 + 0.1 1.0 + &END BASIS &END KIND - &KIND H02 ! nsgf 2 + &KIND H02 ! nsgf 2 ELEMENT H - &BASIS - 1 - 1 0 0 3 2 - 1.0 1.0 1.0 - 0.4 1.0 0.0 - 0.1 1.0 0.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 0 3 2 + 1.0 1.0 1.0 + 0.4 1.0 0.0 + 0.1 1.0 0.0 + &END BASIS &END KIND - &KIND H03 ! nsgf 3 + &KIND H03 ! nsgf 3 ELEMENT H - &BASIS - 1 - 1 0 0 3 3 - 1.0 1.0 1.0 0.0 - 0.4 1.0 0.0 1.0 - 0.1 1.0 0.0 0.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 0 3 3 + 1.0 1.0 1.0 0.0 + 0.4 1.0 0.0 1.0 + 0.1 1.0 0.0 0.0 + &END BASIS &END KIND - &KIND H04 ! nsgf 4 + &KIND H04 ! nsgf 4 ELEMENT H - &BASIS - 1 - 1 0 1 3 1 1 - 1.0 1.0 1.0 - 0.4 1.0 1.0 - 0.1 1.0 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 1 3 1 1 + 1.0 1.0 1.0 + 0.4 1.0 1.0 + 0.1 1.0 1.0 + &END BASIS &END KIND - &KIND H05 !nsgf 5 + &KIND H05 !nsgf 5 ELEMENT H - &BASIS - 1 - 1 0 1 3 2 1 - 1.0 1.0 1.0 1.0 - 0.4 1.0 0.0 1.0 - 0.1 1.0 0.0 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 1 3 2 1 + 1.0 1.0 1.0 1.0 + 0.4 1.0 0.0 1.0 + 0.1 1.0 0.0 1.0 + &END BASIS &END KIND - &KIND H06 ! nsgf 6 + &KIND H06 ! nsgf 6 ELEMENT H - &BASIS - 1 - 1 0 1 3 3 1 - 1.0 1.0 1.0 0.0 1.0 - 0.4 1.0 0.0 1.0 1.0 - 0.1 1.0 0.0 0.0 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 1 3 3 1 + 1.0 1.0 1.0 0.0 1.0 + 0.4 1.0 0.0 1.0 1.0 + 0.1 1.0 0.0 0.0 1.0 + &END BASIS &END KIND - &KIND H07 ! nsgf 7 + &KIND H07 ! nsgf 7 ELEMENT H - &BASIS - 1 - 1 0 1 3 1 2 - 1.0 1.0 1.0 1.0 - 0.4 1.0 0.0 1.0 - 0.1 1.0 0.0 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 1 3 1 2 + 1.0 1.0 1.0 1.0 + 0.4 1.0 0.0 1.0 + 0.1 1.0 0.0 1.0 + &END BASIS &END KIND - &KIND H08 ! nsgf 9 + &KIND H08 ! nsgf 9 ELEMENT H - &BASIS - 1 - 1 0 2 3 1 1 1 - 1.0 1.0 1.0 1.0 - 0.4 1.0 1.0 1.0 - 0.1 1.0 1.0 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 2 3 1 1 1 + 1.0 1.0 1.0 1.0 + 0.4 1.0 1.0 1.0 + 0.1 1.0 1.0 1.0 + &END BASIS &END KIND - &KIND H09 ! nsgf 10 + &KIND H09 ! nsgf 10 ELEMENT H - &BASIS - 1 - 1 0 2 3 2 1 1 - 1.0 1.0 1.0 1.0 1.0 - 0.4 1.0 0.0 1.0 1.0 - 0.1 1.0 0.0 1.0 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 2 3 2 1 1 + 1.0 1.0 1.0 1.0 1.0 + 0.4 1.0 0.0 1.0 1.0 + 0.1 1.0 0.0 1.0 1.0 + &END BASIS &END KIND - &KIND H10 ! nsgf 11 + &KIND H10 ! nsgf 11 ELEMENT H - &BASIS - 1 - 1 0 2 3 3 1 1 - 1.0 1.0 1.0 0.0 1.0 1.0 - 0.4 1.0 0.0 1.0 1.0 1.0 - 0.1 1.0 0.0 0.0 1.0 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 2 3 3 1 1 + 1.0 1.0 1.0 0.0 1.0 1.0 + 0.4 1.0 0.0 1.0 1.0 1.0 + 0.1 1.0 0.0 0.0 1.0 1.0 + &END BASIS &END KIND - &KIND H11 ! nsgf 15 + &KIND H11 ! nsgf 15 ELEMENT H - &BASIS - 1 - 1 0 2 3 2 1 2 - 1.0 1.0 1.0 1.0 1.0 1.0 - 0.4 1.0 0.0 1.0 1.0 0.0 - 0.1 1.0 0.0 1.0 1.0 0.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 2 3 2 1 2 + 1.0 1.0 1.0 1.0 1.0 1.0 + 0.4 1.0 0.0 1.0 1.0 0.0 + 0.1 1.0 0.0 1.0 1.0 0.0 + &END BASIS &END KIND &KIND H12 ELEMENT H - &BASIS - 1 - 1 0 0 3 1 - 1.0 1.0 - 0.4 1.0 - 0.1 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 0 3 1 + 1.0 1.0 + 0.4 1.0 + 0.1 1.0 + &END BASIS &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-hfx-1 - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-hfx-block/H2-block-05.inp b/tests/QS/regtest-hfx-block/H2-block-05.inp index 06e68523a9..648afe4d21 100644 --- a/tests/QS/regtest-hfx-block/H2-block-05.inp +++ b/tests/QS/regtest-hfx-block/H2-block-05.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-hfx-1 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -7,14 +13,14 @@ CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GAPW - EPS_PGF_ORB 1.0E-15 - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_PGF_ORB 1.0E-15 + METHOD GAPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE @@ -22,16 +28,16 @@ SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF + &MEMORY + MAX_MEMORY 0 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-15 - &END - &MEMORY - MAX_MEMORY 0 - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -40,155 +46,150 @@ PERIODIC NONE &END CELL &COORD - H01 6.0 6.0 5.2 - H02 6.0 6.0 6.0 - H03 4.5 6.0 5.2 - H04 4.5 6.0 6.0 - H05 7.5 6.0 5.2 - H06 7.5 6.0 6.0 - H01 6.0 7.5 5.2 - H02 6.0 7.5 6.0 - H03 4.5 7.5 5.2 - H04 4.5 7.5 6.0 - H05 7.5 7.5 5.2 - H06 7.5 7.5 6.0 + H01 6.0 6.0 5.2 + H02 6.0 6.0 6.0 + H03 4.5 6.0 5.2 + H04 4.5 6.0 6.0 + H05 7.5 6.0 5.2 + H06 7.5 6.0 6.0 + H01 6.0 7.5 5.2 + H02 6.0 7.5 6.0 + H03 4.5 7.5 5.2 + H04 4.5 7.5 6.0 + H05 7.5 7.5 5.2 + H06 7.5 7.5 6.0 &END COORD - &KIND H01 ! nsgf 1 + &KIND H01 ! nsgf 1 ELEMENT H - &BASIS - 1 - 1 0 0 3 1 - 1.0 1.0 - 0.4 1.0 - 0.1 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 0 3 1 + 1.0 1.0 + 0.4 1.0 + 0.1 1.0 + &END BASIS &END KIND - &KIND H02 ! nsgf 2 + &KIND H02 ! nsgf 2 ELEMENT H - &BASIS - 1 - 1 0 0 3 2 - 1.0 1.0 1.0 - 0.4 1.0 0.0 - 0.1 1.0 0.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 0 3 2 + 1.0 1.0 1.0 + 0.4 1.0 0.0 + 0.1 1.0 0.0 + &END BASIS &END KIND - &KIND H03 ! nsgf 3 + &KIND H03 ! nsgf 3 ELEMENT H - &BASIS - 1 - 1 0 0 3 3 - 1.0 1.0 1.0 0.0 - 0.4 1.0 0.0 1.0 - 0.1 1.0 0.0 0.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 0 3 3 + 1.0 1.0 1.0 0.0 + 0.4 1.0 0.0 1.0 + 0.1 1.0 0.0 0.0 + &END BASIS &END KIND - &KIND H04 ! nsgf 4 + &KIND H04 ! nsgf 4 ELEMENT H - &BASIS - 1 - 1 0 1 3 1 1 - 1.0 1.0 1.0 - 0.4 1.0 1.0 - 0.1 1.0 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 1 3 1 1 + 1.0 1.0 1.0 + 0.4 1.0 1.0 + 0.1 1.0 1.0 + &END BASIS &END KIND - &KIND H05 !nsgf 5 + &KIND H05 !nsgf 5 ELEMENT H - &BASIS - 1 - 1 0 1 3 2 1 - 1.0 1.0 1.0 1.0 - 0.4 1.0 0.0 1.0 - 0.1 1.0 0.0 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 1 3 2 1 + 1.0 1.0 1.0 1.0 + 0.4 1.0 0.0 1.0 + 0.1 1.0 0.0 1.0 + &END BASIS &END KIND - &KIND H06 ! nsgf 6 + &KIND H06 ! nsgf 6 ELEMENT H - &BASIS - 1 - 1 0 1 3 3 1 - 1.0 1.0 1.0 0.0 1.0 - 0.4 1.0 0.0 1.0 1.0 - 0.1 1.0 0.0 0.0 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 1 3 3 1 + 1.0 1.0 1.0 0.0 1.0 + 0.4 1.0 0.0 1.0 1.0 + 0.1 1.0 0.0 0.0 1.0 + &END BASIS &END KIND - &KIND H07 ! nsgf 7 + &KIND H07 ! nsgf 7 ELEMENT H - &BASIS - 1 - 1 0 1 3 1 2 - 1.0 1.0 1.0 1.0 - 0.4 1.0 0.0 1.0 - 0.1 1.0 0.0 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 1 3 1 2 + 1.0 1.0 1.0 1.0 + 0.4 1.0 0.0 1.0 + 0.1 1.0 0.0 1.0 + &END BASIS &END KIND - &KIND H08 ! nsgf 9 + &KIND H08 ! nsgf 9 ELEMENT H - &BASIS - 1 - 1 0 2 3 1 1 1 - 1.0 1.0 1.0 1.0 - 0.4 1.0 1.0 1.0 - 0.1 1.0 1.0 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 2 3 1 1 1 + 1.0 1.0 1.0 1.0 + 0.4 1.0 1.0 1.0 + 0.1 1.0 1.0 1.0 + &END BASIS &END KIND - &KIND H09 ! nsgf 10 + &KIND H09 ! nsgf 10 ELEMENT H - &BASIS - 1 - 1 0 2 3 2 1 1 - 1.0 1.0 1.0 1.0 1.0 - 0.4 1.0 0.0 1.0 1.0 - 0.1 1.0 0.0 1.0 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 2 3 2 1 1 + 1.0 1.0 1.0 1.0 1.0 + 0.4 1.0 0.0 1.0 1.0 + 0.1 1.0 0.0 1.0 1.0 + &END BASIS &END KIND - &KIND H10 ! nsgf 11 + &KIND H10 ! nsgf 11 ELEMENT H - &BASIS - 1 - 1 0 2 3 3 1 1 - 1.0 1.0 1.0 0.0 1.0 1.0 - 0.4 1.0 0.0 1.0 1.0 1.0 - 0.1 1.0 0.0 0.0 1.0 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 2 3 3 1 1 + 1.0 1.0 1.0 0.0 1.0 1.0 + 0.4 1.0 0.0 1.0 1.0 1.0 + 0.1 1.0 0.0 0.0 1.0 1.0 + &END BASIS &END KIND - &KIND H11 ! nsgf 15 + &KIND H11 ! nsgf 15 ELEMENT H - &BASIS - 1 - 1 0 2 3 2 1 2 - 1.0 1.0 1.0 1.0 1.0 1.0 - 0.4 1.0 0.0 1.0 1.0 0.0 - 0.1 1.0 0.0 1.0 1.0 0.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 2 3 2 1 2 + 1.0 1.0 1.0 1.0 1.0 1.0 + 0.4 1.0 0.0 1.0 1.0 0.0 + 0.1 1.0 0.0 1.0 1.0 0.0 + &END BASIS &END KIND &KIND H12 ELEMENT H - &BASIS - 1 - 1 0 0 3 1 - 1.0 1.0 - 0.4 1.0 - 0.1 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 0 3 1 + 1.0 1.0 + 0.4 1.0 + 0.1 1.0 + &END BASIS &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-hfx-1 - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-hfx-block/H2-block-06.inp b/tests/QS/regtest-hfx-block/H2-block-06.inp index e0367b3473..48ef4b4e5a 100644 --- a/tests/QS/regtest-hfx-block/H2-block-06.inp +++ b/tests/QS/regtest-hfx-block/H2-block-06.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-hfx-1 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -7,14 +13,14 @@ CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GAPW - EPS_PGF_ORB 1.0E-15 - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_PGF_ORB 1.0E-15 + METHOD GAPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE @@ -22,16 +28,16 @@ SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF + &MEMORY + MAX_MEMORY 0 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-10 - &END - &MEMORY - MAX_MEMORY 0 - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -40,160 +46,150 @@ PERIODIC NONE &END CELL &COORD - H07 6.0 6.0 5.2 - H08 6.0 6.0 6.0 - - H09 4.5 6.0 5.2 - H10 4.5 6.0 6.0 - - H11 7.5 6.0 5.2 - H12 7.5 6.0 6.0 - - H07 6.0 4.5 5.2 - H08 6.0 4.5 6.0 - - H09 4.5 4.5 5.2 - H10 4.5 4.5 6.0 - - H11 7.5 4.5 5.2 - H12 7.5 4.5 6.0 + H07 6.0 6.0 5.2 + H08 6.0 6.0 6.0 + H09 4.5 6.0 5.2 + H10 4.5 6.0 6.0 + H11 7.5 6.0 5.2 + H12 7.5 6.0 6.0 + H07 6.0 4.5 5.2 + H08 6.0 4.5 6.0 + H09 4.5 4.5 5.2 + H10 4.5 4.5 6.0 + H11 7.5 4.5 5.2 + H12 7.5 4.5 6.0 &END COORD - &KIND H01 ! nsgf 1 + &KIND H01 ! nsgf 1 ELEMENT H - &BASIS - 1 - 1 0 0 3 1 - 1.0 1.0 - 0.4 1.0 - 0.1 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 0 3 1 + 1.0 1.0 + 0.4 1.0 + 0.1 1.0 + &END BASIS &END KIND - &KIND H02 ! nsgf 2 + &KIND H02 ! nsgf 2 ELEMENT H - &BASIS - 1 - 1 0 0 3 2 - 1.0 1.0 1.0 - 0.4 1.0 0.0 - 0.1 1.0 0.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 0 3 2 + 1.0 1.0 1.0 + 0.4 1.0 0.0 + 0.1 1.0 0.0 + &END BASIS &END KIND - &KIND H03 ! nsgf 3 + &KIND H03 ! nsgf 3 ELEMENT H - &BASIS - 1 - 1 0 0 3 3 - 1.0 1.0 1.0 0.0 - 0.4 1.0 0.0 1.0 - 0.1 1.0 0.0 0.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 0 3 3 + 1.0 1.0 1.0 0.0 + 0.4 1.0 0.0 1.0 + 0.1 1.0 0.0 0.0 + &END BASIS &END KIND - &KIND H04 ! nsgf 4 + &KIND H04 ! nsgf 4 ELEMENT H - &BASIS - 1 - 1 0 1 3 1 1 - 1.0 1.0 1.0 - 0.4 1.0 1.0 - 0.1 1.0 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 1 3 1 1 + 1.0 1.0 1.0 + 0.4 1.0 1.0 + 0.1 1.0 1.0 + &END BASIS &END KIND - &KIND H05 !nsgf 5 + &KIND H05 !nsgf 5 ELEMENT H - &BASIS - 1 - 1 0 1 3 2 1 - 1.0 1.0 1.0 1.0 - 0.4 1.0 0.0 1.0 - 0.1 1.0 0.0 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 1 3 2 1 + 1.0 1.0 1.0 1.0 + 0.4 1.0 0.0 1.0 + 0.1 1.0 0.0 1.0 + &END BASIS &END KIND - &KIND H06 ! nsgf 6 + &KIND H06 ! nsgf 6 ELEMENT H - &BASIS - 1 - 1 0 1 3 3 1 - 1.0 1.0 1.0 0.0 1.0 - 0.4 1.0 0.0 1.0 1.0 - 0.1 1.0 0.0 0.0 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 1 3 3 1 + 1.0 1.0 1.0 0.0 1.0 + 0.4 1.0 0.0 1.0 1.0 + 0.1 1.0 0.0 0.0 1.0 + &END BASIS &END KIND - &KIND H07 ! nsgf 7 + &KIND H07 ! nsgf 7 ELEMENT H - &BASIS - 1 - 1 0 1 3 1 2 - 1.0 1.0 1.0 1.0 - 0.4 1.0 0.0 1.0 - 0.1 1.0 0.0 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 1 3 1 2 + 1.0 1.0 1.0 1.0 + 0.4 1.0 0.0 1.0 + 0.1 1.0 0.0 1.0 + &END BASIS &END KIND - &KIND H08 ! nsgf 9 + &KIND H08 ! nsgf 9 ELEMENT H - &BASIS - 1 - 1 0 2 3 1 1 1 - 1.0 1.0 1.0 1.0 - 0.4 1.0 1.0 1.0 - 0.1 1.0 1.0 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 2 3 1 1 1 + 1.0 1.0 1.0 1.0 + 0.4 1.0 1.0 1.0 + 0.1 1.0 1.0 1.0 + &END BASIS &END KIND - &KIND H09 ! nsgf 10 + &KIND H09 ! nsgf 10 ELEMENT H - &BASIS - 1 - 1 0 2 3 2 1 1 - 1.0 1.0 1.0 1.0 1.0 - 0.4 1.0 0.0 1.0 1.0 - 0.1 1.0 0.0 1.0 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 2 3 2 1 1 + 1.0 1.0 1.0 1.0 1.0 + 0.4 1.0 0.0 1.0 1.0 + 0.1 1.0 0.0 1.0 1.0 + &END BASIS &END KIND - &KIND H10 ! nsgf 11 + &KIND H10 ! nsgf 11 ELEMENT H - &BASIS - 1 - 1 0 2 3 3 1 1 - 1.0 1.0 1.0 0.0 1.0 1.0 - 0.4 1.0 0.0 1.0 1.0 1.0 - 0.1 1.0 0.0 0.0 1.0 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 2 3 3 1 1 + 1.0 1.0 1.0 0.0 1.0 1.0 + 0.4 1.0 0.0 1.0 1.0 1.0 + 0.1 1.0 0.0 0.0 1.0 1.0 + &END BASIS &END KIND - &KIND H11 ! nsgf 15 + &KIND H11 ! nsgf 15 ELEMENT H - &BASIS - 1 - 1 0 2 3 2 1 2 - 1.0 1.0 1.0 1.0 1.0 1.0 - 0.4 1.0 0.0 1.0 1.0 0.0 - 0.1 1.0 0.0 1.0 1.0 0.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 2 3 2 1 2 + 1.0 1.0 1.0 1.0 1.0 1.0 + 0.4 1.0 0.0 1.0 1.0 0.0 + 0.1 1.0 0.0 1.0 1.0 0.0 + &END BASIS &END KIND &KIND H12 ELEMENT H - &BASIS - 1 - 1 0 0 3 1 - 1.0 1.0 - 0.4 1.0 - 0.1 1.0 - &END POTENTIAL ALL + &BASIS + 1 + 1 0 0 3 1 + 1.0 1.0 + 0.4 1.0 + 0.1 1.0 + &END BASIS &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-hfx-1 - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-hfx-bug-1/bug-1.inp b/tests/QS/regtest-hfx-bug-1/bug-1.inp index 0bc5c0042e..49006facbc 100644 --- a/tests/QS/regtest-hfx-bug-1/bug-1.inp +++ b/tests/QS/regtest-hfx-bug-1/bug-1.inp @@ -4,96 +4,92 @@ ! ! Warning: the segfault easily disappears with little modification (cell size, atomic positions, BS, ...). ! - &GLOBAL - PRINT_LEVEL LOW - PROJECT_NAME NaFeO2 - RUN_TYPE ENERGY - &END GLOBAL - - &FORCE_EVAL - METHOD QS - &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT - BASIS_SET_FILE_NAME BASIS_ADMM_lite - POTENTIAL_FILE_NAME GTH_POTENTIALS - &SCF - MAX_SCF 2 - EPS_SCF 1.0E-06 - &OT T - ALGORITHM IRAC - PRECONDITIONER FULL_ALL - ENERGY_GAP 1.0E-01 - &END OT - &END SCF - &QS - EPS_DEFAULT 1.0E-8 - &END QS - &MGRID - CUTOFF 1.00E+02 - &END MGRID +&GLOBAL + PRINT_LEVEL LOW + PROJECT_NAME NaFeO2 + RUN_TYPE ENERGY +&END GLOBAL +&FORCE_EVAL + METHOD QS + &DFT + BASIS_SET_FILE_NAME BASIS_MOLOPT + BASIS_SET_FILE_NAME BASIS_ADMM_lite + POTENTIAL_FILE_NAME GTH_POTENTIALS &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD MO_DIAG + ADMM_PURIFICATION_METHOD MO_DIAG + METHOD BASIS_PROJECTION &END AUXILIARY_DENSITY_MATRIX_METHOD - + &MGRID + CUTOFF 1.00E+02 + &END MGRID + &QS + EPS_DEFAULT 1.0E-8 + &END QS + &SCF + EPS_SCF 1.0E-06 + MAX_SCF 2 + &OT T + ALGORITHM IRAC + ENERGY_GAP 1.0E-01 + PRECONDITIONER FULL_ALL + &END OT + &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 1 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-2 EPS_SCHWARZ_FORCES 1.0E-2 SCREEN_ON_INITIAL_P T SCREEN_P_FORCES T - &END - &MEMORY - MAX_MEMORY 1 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - T_C_G_DATA t_c_g.dat - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT - - &SUBSYS - &CELL - A 5.5 0.0 0.0 - B 0.0 5.7 0.0 - C 0.0 0.0 7.1 - &END CELL - &COORD -Fe 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 -Fe 2.6945510356950164E+00 2.1093382598543182E+00 3.5672320716005652E+00 -Na 2.6407618353100051E+00 2.0342158468069704E+00 -2.3944311803165301E-02 -Na -1.1141631424880116E-01 8.5248198749385246E-02 3.5276990471810978E+00 -O 1.7820335386425468E+00 -1.5033613479947458E-01 6.8220535199059515E+00 -O 4.5320148015026831E+00 -6.2171301952756242E-01 5.6073007758480786E+00 - &END COORD - - &KIND Fe - BASIS_SET SZV-MOLOPT-SR-GTH - BASIS_SET AUX_FIT cFIT13_lite - POTENTIAL GTH-PBE-q16 - &END KIND - &KIND Na - BASIS_SET SZV-MOLOPT-SR-GTH - BASIS_SET AUX_FIT cFIT3_lite - POTENTIAL GTH-PBE-q9 - &END KIND - &KIND O - BASIS_SET SZV-MOLOPT-SR-GTH - BASIS_SET AUX_FIT cFIT3_lite - POTENTIAL GTH-PBE-q6 - &END KIND - &END SUBSYS - &END FORCE_EVAL + &SUBSYS + &CELL + A 5.5 0.0 0.0 + B 0.0 5.7 0.0 + C 0.0 0.0 7.1 + &END CELL + &COORD + Fe 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 + Fe 2.6945510356950164E+00 2.1093382598543182E+00 3.5672320716005652E+00 + Na 2.6407618353100051E+00 2.0342158468069704E+00 -2.3944311803165301E-02 + Na -1.1141631424880116E-01 8.5248198749385246E-02 3.5276990471810978E+00 + O 1.7820335386425468E+00 -1.5033613479947458E-01 6.8220535199059515E+00 + O 4.5320148015026831E+00 -6.2171301952756242E-01 5.6073007758480786E+00 + &END COORD + &KIND Fe + BASIS_SET SZV-MOLOPT-SR-GTH + BASIS_SET AUX_FIT cFIT13_lite + POTENTIAL GTH-PBE-q16 + &END KIND + &KIND Na + BASIS_SET SZV-MOLOPT-SR-GTH + BASIS_SET AUX_FIT cFIT3_lite + POTENTIAL GTH-PBE-q9 + &END KIND + &KIND O + BASIS_SET SZV-MOLOPT-SR-GTH + BASIS_SET AUX_FIT cFIT3_lite + POTENTIAL GTH-PBE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-hfx-periodic/CH3-coul-0.inp b/tests/QS/regtest-hfx-periodic/CH3-coul-0.inp index ece435915b..35f9f6d6a4 100644 --- a/tests/QS/regtest-hfx-periodic/CH3-coul-0.inp +++ b/tests/QS/regtest-hfx-periodic/CH3-coul-0.inp @@ -1,8 +1,14 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH3-coul-0 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - LSD BASIS_SET_FILE_NAME EMSL_BASIS_SETS + LSD POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 @@ -13,24 +19,24 @@ &END QS &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC MAX_SCF 50 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 10 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-7 SCREEN_ON_INITIAL_P FALSE - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - &MEMORY - MAX_MEMORY 10 - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -38,10 +44,10 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - C 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - H 0.757136 0.520545 0.000000 + C 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + H 0.757136 0.520545 0.000000 &END COORD &KIND H BASIS_SET 6-31Gxx @@ -53,8 +59,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH3-coul-0 - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-hfx-periodic/CH3-trunc-1.inp b/tests/QS/regtest-hfx-periodic/CH3-trunc-1.inp index 5a60fe14ef..e6711a37ca 100644 --- a/tests/QS/regtest-hfx-periodic/CH3-trunc-1.inp +++ b/tests/QS/regtest-hfx-periodic/CH3-trunc-1.inp @@ -1,8 +1,14 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH3-trunc-1 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - LSD BASIS_SET_FILE_NAME EMSL_BASIS_SETS + LSD POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 @@ -13,29 +19,29 @@ &END QS &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC MAX_SCF 50 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 10 + &END MEMORY + &PERIODIC + NUMBER_OF_SHELLS 1 + &END PERIODIC &SCREENING EPS_SCHWARZ 1.0E-7 SCREEN_ON_INITIAL_P FALSE - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - T_C_G_DATA t_c_g.dat - &END - &MEMORY - MAX_MEMORY 10 - &END - &PERIODIC - NUMBER_OF_SHELLS 1 - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -43,10 +49,10 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - C 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - H 0.757136 0.520545 0.000000 + C 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + H 0.757136 0.520545 0.000000 &END COORD &KIND H BASIS_SET 6-31Gxx @@ -58,8 +64,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH3-trunc-1 - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-hfx-periodic/CH3-trunc-auto-md.inp b/tests/QS/regtest-hfx-periodic/CH3-trunc-auto-md.inp index 56d2030b71..53de9be732 100644 --- a/tests/QS/regtest-hfx-periodic/CH3-trunc-auto-md.inp +++ b/tests/QS/regtest-hfx-periodic/CH3-trunc-auto-md.inp @@ -1,8 +1,22 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH3-trunc-auto-md + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + STEPS 3 + TEMPERATURE 0.1 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - LSD BASIS_SET_FILE_NAME EMSL_BASIS_SETS + LSD POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 @@ -13,26 +27,26 @@ &END QS &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC MAX_SCF 50 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 1.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 10 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-7 SCREEN_ON_INITIAL_P FALSE - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 1.0 - T_C_G_DATA t_c_g.dat - &END - &MEMORY - MAX_MEMORY 10 - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -40,10 +54,10 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - C 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - H 0.757136 0.520545 0.000000 + C 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + H 0.757136 0.520545 0.000000 &END COORD &KIND H BASIS_SET 3-21Gx @@ -55,15 +69,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH3-trunc-auto-md - PRINT_LEVEL MEDIUM - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - TEMPERATURE 0.1 - TIMESTEP 0.5 - STEPS 3 - &END -&END diff --git a/tests/QS/regtest-hfx-periodic/CH3-trunc-auto.inp b/tests/QS/regtest-hfx-periodic/CH3-trunc-auto.inp index 983c0369fa..94abb4c2d5 100644 --- a/tests/QS/regtest-hfx-periodic/CH3-trunc-auto.inp +++ b/tests/QS/regtest-hfx-periodic/CH3-trunc-auto.inp @@ -1,8 +1,14 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH3-trunc-auto + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - LSD BASIS_SET_FILE_NAME EMSL_BASIS_SETS + LSD POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 @@ -13,26 +19,26 @@ &END QS &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC MAX_SCF 50 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 10 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-7 SCREEN_ON_INITIAL_P FALSE - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - T_C_G_DATA t_c_g.dat - &END - &MEMORY - MAX_MEMORY 10 - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -40,10 +46,10 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - C 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - H 0.757136 0.520545 0.000000 + C 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + H 0.757136 0.520545 0.000000 &END COORD &KIND H BASIS_SET 3-21Gx @@ -55,8 +61,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH3-trunc-auto - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-hfx-periodic/H2O-coul-0.inp b/tests/QS/regtest-hfx-periodic/H2O-coul-0.inp index 7984a06380..1bcae17856 100644 --- a/tests/QS/regtest-hfx-periodic/H2O-coul-0.inp +++ b/tests/QS/regtest-hfx-periodic/H2O-coul-0.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-coul-0 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -12,24 +18,24 @@ &END QS &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC MAX_SCF 50 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 10 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-7 SCREEN_ON_INITIAL_P FALSE - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - &MEMORY - MAX_MEMORY 10 - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -37,9 +43,9 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET 6-31Gxx @@ -51,8 +57,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-coul-0 - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-hfx-periodic/H2O-id-auto.inp b/tests/QS/regtest-hfx-periodic/H2O-id-auto.inp index d20bfed4d0..09266674ba 100644 --- a/tests/QS/regtest-hfx-periodic/H2O-id-auto.inp +++ b/tests/QS/regtest-hfx-periodic/H2O-id-auto.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-id-auto + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -12,24 +18,24 @@ &END QS &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC MAX_SCF 50 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF + &INTERACTION_POTENTIAL + POTENTIAL_TYPE IDENTITY + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 10 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-7 SCREEN_ON_INITIAL_P FALSE - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE IDENTITY - &END - &MEMORY - MAX_MEMORY 10 - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -37,9 +43,9 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET 6-31Gxx @@ -51,8 +57,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-id-auto - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-hfx-periodic/H2O-trunc-2.inp b/tests/QS/regtest-hfx-periodic/H2O-trunc-2.inp index ce4b29b0be..5b941e38f7 100644 --- a/tests/QS/regtest-hfx-periodic/H2O-trunc-2.inp +++ b/tests/QS/regtest-hfx-periodic/H2O-trunc-2.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-trunc-2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -12,29 +18,29 @@ &END QS &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC MAX_SCF 50 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 10 + &END MEMORY + &PERIODIC + NUMBER_OF_SHELLS 2 + &END PERIODIC &SCREENING EPS_SCHWARZ 1.0E-7 SCREEN_ON_INITIAL_P FALSE - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - T_C_G_DATA t_c_g.dat - &END - &MEMORY - MAX_MEMORY 10 - &END - &PERIODIC - NUMBER_OF_SHELLS 2 - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -42,9 +48,9 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET 6-31Gxx @@ -56,8 +62,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-trunc-2 - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-hfx-periodic/H2O-trunc-auto-md.inp b/tests/QS/regtest-hfx-periodic/H2O-trunc-auto-md.inp index 5c8d93fee1..da84f1bcfb 100644 --- a/tests/QS/regtest-hfx-periodic/H2O-trunc-auto-md.inp +++ b/tests/QS/regtest-hfx-periodic/H2O-trunc-auto-md.inp @@ -1,3 +1,17 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-trunc-auto-md + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + STEPS 3 + TEMPERATURE 0.1 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -12,26 +26,26 @@ &END QS &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC MAX_SCF 50 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 1.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 10 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-7 SCREEN_ON_INITIAL_P FALSE - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 1.0 - T_C_G_DATA t_c_g.dat - &END - &MEMORY - MAX_MEMORY 10 - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -39,9 +53,9 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET 3-21Gx @@ -53,15 +67,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-trunc-auto-md - PRINT_LEVEL MEDIUM - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - TEMPERATURE 0.1 - TIMESTEP 0.5 - STEPS 3 - &END -&END diff --git a/tests/QS/regtest-hfx-periodic/H2O-trunc-auto.inp b/tests/QS/regtest-hfx-periodic/H2O-trunc-auto.inp index d1ed907d7e..483d5e5f86 100644 --- a/tests/QS/regtest-hfx-periodic/H2O-trunc-auto.inp +++ b/tests/QS/regtest-hfx-periodic/H2O-trunc-auto.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-trunc-auto + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -12,26 +18,26 @@ &END QS &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC MAX_SCF 50 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 10 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-7 SCREEN_ON_INITIAL_P FALSE - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - T_C_G_DATA t_c_g.dat - &END - &MEMORY - MAX_MEMORY 10 - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -39,9 +45,9 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET 6-31Gxx @@ -53,8 +59,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-trunc-auto - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-hfx-periodic/graphene_periodic_XY.inp b/tests/QS/regtest-hfx-periodic/graphene_periodic_XY.inp index 5674460c2e..16b6804900 100644 --- a/tests/QS/regtest-hfx-periodic/graphene_periodic_XY.inp +++ b/tests/QS/regtest-hfx-periodic/graphene_periodic_XY.inp @@ -1,8 +1,14 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT stretched-graphene + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - LSD BASIS_SET_FILE_NAME EMSL_BASIS_SETS + LSD POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 @@ -13,52 +19,47 @@ &END QS &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC MAX_SCF 50 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 4.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 10 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-7 SCREEN_ON_INITIAL_P FALSE - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 4.0 - T_C_G_DATA t_c_g.dat - &END - &MEMORY - MAX_MEMORY 10 - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL ABC [angstrom] 4.0 4.0 3.0 ALPHA_BETA_GAMMA 90. 90. 60. - SYMMETRY HEXAGONAL + MULTIPLE_UNIT_CELL 1 1 1 PERIODIC XY - MULTIPLE_UNIT_CELL 1 1 1 + SYMMETRY HEXAGONAL &END CELL - &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 - &END TOPOLOGY &COORD SCALED C 1./3. 1./3. 0. C 2./3. 2./3. 0. - &END + &END COORD &KIND C BASIS_SET 3-21Gx POTENTIAL ALL &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT stretched-graphene - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-hfx-periodic/h2o-respa.inp b/tests/QS/regtest-hfx-periodic/h2o-respa.inp index f7e49143f3..9e0280d8a7 100644 --- a/tests/QS/regtest-hfx-periodic/h2o-respa.inp +++ b/tests/QS/regtest-hfx-periodic/h2o-respa.inp @@ -1,7 +1,30 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-RESPA + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300 + TIMESTEP 0.5 + &RESPA + FREQUENCY 5 + &END RESPA + &END MD + &PRINT + &RESTART ON + &END RESTART + &END PRINT +&END MOTION + &MULTIPLE_FORCE_EVALS - ! 1 is the cheap one (here pade), evaluated multiple times, 2 is the expensive one (here hfx), evaluated once per timestep - FORCE_EVAL_ORDER 1 2 -&END + ! 1 is the cheap one (here pade), evaluated multiple times, 2 is the expensive one (here hfx), evaluated once per timestep + FORCE_EVAL_ORDER 1 2 +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL METHOD Quickstep &DFT @@ -15,26 +38,26 @@ &END QS &SCF EPS_SCF 1.0E-7 - SCF_GUESS ATOMIC MAX_SCF 30 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 3.4 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 100 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-10 EPS_SCHWARZ_FORCES 1.0E-10 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 3.4 - T_C_G_DATA t_c_g.dat - &END - &MEMORY - MAX_MEMORY 100 - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -42,9 +65,9 @@ ABC 7.0 7.0 7.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET 6-31Gxx @@ -56,6 +79,7 @@ &END KIND &END SUBSYS &END FORCE_EVAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -69,8 +93,8 @@ &END QS &SCF EPS_SCF 1.0E-7 - SCF_GUESS ATOMIC MAX_SCF 30 + SCF_GUESS ATOMIC &END SCF &XC &XC_FUNCTIONAL PADE @@ -82,9 +106,9 @@ ABC 7.0 7.0 7.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET 6-31Gxx @@ -96,23 +120,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - &RESPA - FREQUENCY 5 - &END RESPA - ENSEMBLE NVE - STEPS 2 - TIMESTEP 0.5 - TEMPERATURE 300 - &END MD - &PRINT - &RESTART ON - &END RESTART - &END PRINT -&END MOTION -&GLOBAL - PROJECT H2O-RESPA - PRINT_LEVEL LOW - RUN_TYPE MD -&END GLOBAL diff --git a/tests/QS/regtest-hfx-periodic/h2o-respa_restart.inp b/tests/QS/regtest-hfx-periodic/h2o-respa_restart.inp index e287a0abd8..50393df175 100644 --- a/tests/QS/regtest-hfx-periodic/h2o-respa_restart.inp +++ b/tests/QS/regtest-hfx-periodic/h2o-respa_restart.inp @@ -1,8 +1,31 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-RESPA_restart + RUN_TYPE MD +&END GLOBAL + +&EXT_RESTART + RESTART_FILE_NAME H2O-RESPA-1.restart +&END EXT_RESTART + +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TEMPERATURE 300 + TIMESTEP 0.5 + &RESPA + FREQUENCY 5 + &END RESPA + &END MD +&END MOTION + ! Restart of RESPA is tested. Continues h2o-respa.inp by one more step &MULTIPLE_FORCE_EVALS - ! 1 is the cheap one (here pade), evaluated multiple times, 2 is the expensive one (here hfx), evaluated once per timestep - FORCE_EVAL_ORDER 1 2 -&END + ! 1 is the cheap one (here pade), evaluated multiple times, 2 is the expensive one (here hfx), evaluated once per timestep + FORCE_EVAL_ORDER 1 2 +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL METHOD Quickstep &DFT @@ -16,26 +39,26 @@ &END QS &SCF EPS_SCF 1.0E-7 - SCF_GUESS ATOMIC MAX_SCF 30 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 3.4 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 100 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-10 EPS_SCHWARZ_FORCES 1.0E-10 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 3.4 - T_C_G_DATA t_c_g.dat - &END - &MEMORY - MAX_MEMORY 100 - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -43,9 +66,9 @@ ABC 7.0 7.0 7.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET 6-31Gxx @@ -57,6 +80,7 @@ &END KIND &END SUBSYS &END FORCE_EVAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -70,8 +94,8 @@ &END QS &SCF EPS_SCF 1.0E-7 - SCF_GUESS ATOMIC MAX_SCF 30 + SCF_GUESS ATOMIC &END SCF &XC &XC_FUNCTIONAL PADE @@ -83,9 +107,9 @@ ABC 7.0 7.0 7.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET 6-31Gxx @@ -97,23 +121,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - &RESPA - FREQUENCY 5 - &END RESPA - ENSEMBLE NVE - STEPS 1 - TIMESTEP 0.5 - TEMPERATURE 300 - &END MD -&END MOTION -&GLOBAL - PROJECT H2O-RESPA_restart - PRINT_LEVEL LOW - RUN_TYPE MD -&END GLOBAL -&EXT_RESTART - RESTART_FILE_NAME H2O-RESPA-1.restart -&END - diff --git a/tests/QS/regtest-hfx-ri-2/CH-hfx-ri-mo.inp b/tests/QS/regtest-hfx-ri-2/CH-hfx-ri-mo.inp index 3998dc9b82..a1c214f1dc 100644 --- a/tests/QS/regtest-hfx-ri-2/CH-hfx-ri-mo.inp +++ b/tests/QS/regtest-hfx-ri-2/CH-hfx-ri-mo.inp @@ -1,62 +1,64 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH-hfx-ri-mo + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME EMSL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - AUTO_BASIS RI_HFX SMALL - LSD - &MGRID - CUTOFF 300 - REL_CUTOFF 50 - &END MGRID - &QS - METHOD GAPW - &END QS - &SCF - EPS_SCF 1.0E-07 + METHOD Quickstep + &DFT + AUTO_BASIS RI_HFX SMALL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + LSD + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 300 + REL_CUTOFF 50 + &END MGRID + &QS + METHOD GAPW + &END QS + &SCF + EPS_SCF 1.0E-07 IGNORE_CONVERGENCE_FAILURE MAX_SCF 20 SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_ALL - &END - &END SCF - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - &RI - RI_FLAVOR MO - &END - &END - &END XC - &END DFT - &SUBSYS - &CELL - ABC 5.0 5.0 5.0 - PERIODIC NONE - &END CELL - &COORD - C 0.000000 0.000000 0.2581 - H 0.000000 0.000000 -0.9487 - &END COORD - &KIND C - BASIS_SET 6-31Gx - POTENTIAL ALL - &END KIND - &KIND H - BASIS_SET 6-31Gx - POTENTIAL ALL - &END KIND - &END SUBSYS + &OT + PRECONDITIONER FULL_ALL + &END OT + &END SCF + &XC + &HF + &RI + RI_FLAVOR MO + &END RI + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 5.0 5.0 5.0 + PERIODIC NONE + &END CELL + &COORD + C 0.000000 0.000000 0.2581 + H 0.000000 0.000000 -0.9487 + &END COORD + &KIND C + BASIS_SET 6-31Gx + POTENTIAL ALL + &END KIND + &KIND H + BASIS_SET 6-31Gx + POTENTIAL ALL + &END KIND + &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH-hfx-ri-mo - RUN_TYPE GEO_OPT - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END MOTION diff --git a/tests/QS/regtest-hfx-ri-2/CH-hfx-ri-rho.inp b/tests/QS/regtest-hfx-ri-2/CH-hfx-ri-rho.inp index b1df986961..283e076a11 100644 --- a/tests/QS/regtest-hfx-ri-2/CH-hfx-ri-rho.inp +++ b/tests/QS/regtest-hfx-ri-2/CH-hfx-ri-rho.inp @@ -1,60 +1,62 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH-hfx-ri-rho + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME EMSL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - AUTO_BASIS RI_HFX SMALL - LSD - &MGRID - CUTOFF 300 - REL_CUTOFF 50 - &END MGRID - &QS - METHOD GAPW - &END QS - &SCF - EPS_SCF 1.0E-08 + METHOD Quickstep + &DFT + AUTO_BASIS RI_HFX SMALL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + LSD + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 300 + REL_CUTOFF 50 + &END MGRID + &QS + METHOD GAPW + &END QS + &SCF + EPS_SCF 1.0E-08 IGNORE_CONVERGENCE_FAILURE MAX_SCF 20 SCF_GUESS ATOMIC - &END SCF - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - &RI - RI_FLAVOR RHO - EPS_FILTER 1.0E-12 - &END - &END - &END XC - &END DFT - &SUBSYS - &CELL - ABC 5.0 5.0 5.0 - PERIODIC NONE - &END CELL - &COORD - C 0.000000 0.000000 0.2581 - H 0.000000 0.000000 -0.9487 - &END COORD - &KIND C - BASIS_SET 6-31Gx - POTENTIAL ALL - &END KIND - &KIND H - BASIS_SET 6-31Gx - POTENTIAL ALL - &END KIND - &END SUBSYS + &END SCF + &XC + &HF + &RI + EPS_FILTER 1.0E-12 + RI_FLAVOR RHO + &END RI + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 5.0 5.0 5.0 + PERIODIC NONE + &END CELL + &COORD + C 0.000000 0.000000 0.2581 + H 0.000000 0.000000 -0.9487 + &END COORD + &KIND C + BASIS_SET 6-31Gx + POTENTIAL ALL + &END KIND + &KIND H + BASIS_SET 6-31Gx + POTENTIAL ALL + &END KIND + &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH-hfx-ri-rho - RUN_TYPE GEO_OPT - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END MOTION diff --git a/tests/QS/regtest-hfx-ri-2/CH3-b3lyp-ADMM.inp b/tests/QS/regtest-hfx-ri-2/CH3-b3lyp-ADMM.inp index 5b208da6eb..fa2e6ddead 100644 --- a/tests/QS/regtest-hfx-ri-2/CH3-b3lyp-ADMM.inp +++ b/tests/QS/regtest-hfx-ri-2/CH3-b3lyp-ADMM.inp @@ -1,75 +1,77 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT - BASIS_SET_FILE_NAME BASIS_ADMM - POTENTIAL_FILE_NAME POTENTIAL_UZH - AUTO_BASIS RI_HFX SMALL - LSD - &MGRID - CUTOFF 100 - REL_CUTOFF 30 - &END MGRID - &QS - METHOD GPW - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - &END - &POISSON - PERIODIC NONE - PSOLVER MT - &END - &SCF - EPS_SCF 1.0E-6 - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_ALL - &END - &END SCF - &XC - &XC_FUNCTIONAL - &HYB_GGA_XC_B3LYP - &END - &END XC_FUNCTIONAL - &HF - FRACTION 0.2 - &RI - &END - &END - &END XC - &END DFT - &SUBSYS - &CELL - ABC 5.0 5.0 5.0 - PERIODIC NONE - &END CELL - &COORD - C 0.0000 0.0000 0.5000 - H 0.0000 1.0728 0.0000 - H 0.9291 -0.5364 0.0000 - H -0.9291 -0.5364 0.0000 - &END COORD - &KIND H - BASIS_SET SZV-MOLOPT-GTH - BASIS_SET AUX_FIT FIT3 - POTENTIAL GTH-HYB-q1 - &END KIND - &KIND C - BASIS_SET SZV-MOLOPT-GTH - BASIS_SET AUX_FIT FIT3 - POTENTIAL GTH-HYB-q4 - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT CH3-b3lyp-ADMM - PRINT_LEVEL MEDIUM - RUN_TYPE GEO_OPT + PRINT_LEVEL MEDIUM + PROJECT CH3-b3lyp-ADMM + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION - &GEO_OPT - MAX_ITER 1 - &END GEO_OPT + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT &END MOTION + +&FORCE_EVAL + METHOD Quickstep + &DFT + AUTO_BASIS RI_HFX SMALL + BASIS_SET_FILE_NAME BASIS_MOLOPT + BASIS_SET_FILE_NAME BASIS_ADMM + LSD + POTENTIAL_FILE_NAME POTENTIAL_UZH + &AUXILIARY_DENSITY_MATRIX_METHOD + &END AUXILIARY_DENSITY_MATRIX_METHOD + &MGRID + CUTOFF 100 + REL_CUTOFF 30 + &END MGRID + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + METHOD GPW + &END QS + &SCF + EPS_SCF 1.0E-6 + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 5 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT + &END SCF + &XC + &HF + FRACTION 0.2 + &RI + &END RI + &END HF + &XC_FUNCTIONAL + &HYB_GGA_XC_B3LYP + &END HYB_GGA_XC_B3LYP + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 5.0 5.0 5.0 + PERIODIC NONE + &END CELL + &COORD + C 0.0000 0.0000 0.5000 + H 0.0000 1.0728 0.0000 + H 0.9291 -0.5364 0.0000 + H -0.9291 -0.5364 0.0000 + &END COORD + &KIND H + BASIS_SET SZV-MOLOPT-GTH + BASIS_SET AUX_FIT FIT3 + POTENTIAL GTH-HYB-q1 + &END KIND + &KIND C + BASIS_SET SZV-MOLOPT-GTH + BASIS_SET AUX_FIT FIT3 + POTENTIAL GTH-HYB-q4 + &END KIND + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-hfx-ri-2/H2O-hfx-stress-identity.inp b/tests/QS/regtest-hfx-ri-2/H2O-hfx-stress-identity.inp index d9b8544335..59dbf4e5c8 100644 --- a/tests/QS/regtest-hfx-ri-2/H2O-hfx-stress-identity.inp +++ b/tests/QS/regtest-hfx-ri-2/H2O-hfx-stress-identity.inp @@ -1,61 +1,62 @@ -&FORCE_EVAL - METHOD Quickstep - STRESS_TENSOR ANALYTICAL - &PRINT - &STRESS_TENSOR - &END - &END - &DFT - BASIS_SET_FILE_NAME EMSL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - AUTO_BASIS RI_HFX SMALL - &MGRID - CUTOFF 300 - REL_CUTOFF 50 - &END MGRID - &QS - METHOD GAPW - &END QS - &SCF - SCF_GUESS ATOMIC - MAX_SCF 20 - EPS_SCF 1.0E-07 - &END SCF - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - &RI - RI_FLAVOR RHO - EPS_FILTER 1.0E-12 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE IDENTITY - &END - &END - &END XC - &END DFT - &SUBSYS - &CELL - ABC 6.0 6.0 6.0 - &END CELL - &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - &END COORD - &KIND O - BASIS_SET Ahlrichs-def2-SVP - POTENTIAL ALL - &END KIND - &KIND H - BASIS_SET Ahlrichs-def2-SVP - POTENTIAL ALL - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT H2O-hfx-stress-identity - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM + PROJECT H2O-hfx-stress-identity + RUN_TYPE ENERGY_FORCE &END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + STRESS_TENSOR ANALYTICAL + &DFT + AUTO_BASIS RI_HFX SMALL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 300 + REL_CUTOFF 50 + &END MGRID + &QS + METHOD GAPW + &END QS + &SCF + EPS_SCF 1.0E-07 + MAX_SCF 20 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + &INTERACTION_POTENTIAL + POTENTIAL_TYPE IDENTITY + &END INTERACTION_POTENTIAL + &RI + EPS_FILTER 1.0E-12 + RI_FLAVOR RHO + &END RI + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END DFT + &PRINT + &STRESS_TENSOR + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + ABC 6.0 6.0 6.0 + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND O + BASIS_SET Ahlrichs-def2-SVP + POTENTIAL ALL + &END KIND + &KIND H + BASIS_SET Ahlrichs-def2-SVP + POTENTIAL ALL + &END KIND + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-hfx-ri-2/H2O-pbe0-stress-truncated.inp b/tests/QS/regtest-hfx-ri-2/H2O-pbe0-stress-truncated.inp index 7bd06f12e0..ac56166366 100644 --- a/tests/QS/regtest-hfx-ri-2/H2O-pbe0-stress-truncated.inp +++ b/tests/QS/regtest-hfx-ri-2/H2O-pbe0-stress-truncated.inp @@ -1,66 +1,67 @@ -&FORCE_EVAL - METHOD Quickstep - STRESS_TENSOR ANALYTICAL - &PRINT - &STRESS_TENSOR - &END - &END - &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME POTENTIAL_UZH - AUTO_BASIS RI_HFX SMALL - &MGRID - CUTOFF 300 - REL_CUTOFF 30 - &END MGRID - &QS - METHOD GPW - &END QS - &SCF - SCF_GUESS ATOMIC - MAX_SCF 20 - EPS_SCF 1.0E-07 - &END SCF - &XC - &XC_FUNCTIONAL PBE - &PBE - SCALE_C 1.0 - SCALE_X 0.75 - &END - &END XC_FUNCTIONAL - &HF - FRACTION 0.25 - &RI - EPS_FILTER 1.0E-12 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.5 - &END - &END - &END XC - &END DFT - &SUBSYS - &CELL - ABC 6.0 6.0 6.0 - &END CELL - &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - &END COORD - &KIND O - BASIS_SET SZV-MOLOPT-GTH - POTENTIAL GTH-PBE0-q6 - &END KIND - &KIND H - BASIS_SET SZV-MOLOPT-GTH - POTENTIAL GTH-PBE0-q1 - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT H2O-pbe0-stress-truncated - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM + PROJECT H2O-pbe0-stress-truncated + RUN_TYPE ENERGY_FORCE &END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + STRESS_TENSOR ANALYTICAL + &DFT + AUTO_BASIS RI_HFX SMALL + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL_UZH + &MGRID + CUTOFF 300 + REL_CUTOFF 30 + &END MGRID + &QS + METHOD GPW + &END QS + &SCF + EPS_SCF 1.0E-07 + MAX_SCF 20 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.5 + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL + &RI + EPS_FILTER 1.0E-12 + &END RI + &END HF + &XC_FUNCTIONAL PBE + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL + &END XC + &END DFT + &PRINT + &STRESS_TENSOR + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + ABC 6.0 6.0 6.0 + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND O + BASIS_SET SZV-MOLOPT-GTH + POTENTIAL GTH-PBE0-q6 + &END KIND + &KIND H + BASIS_SET SZV-MOLOPT-GTH + POTENTIAL GTH-PBE0-q1 + &END KIND + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-hfx-ri-2/Ne-hfx-pbc-metric-mo.inp b/tests/QS/regtest-hfx-ri-2/Ne-hfx-pbc-metric-mo.inp index d7f9b3c092..8974773c6f 100644 --- a/tests/QS/regtest-hfx-ri-2/Ne-hfx-pbc-metric-mo.inp +++ b/tests/QS/regtest-hfx-ri-2/Ne-hfx-pbc-metric-mo.inp @@ -1,65 +1,67 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME EMSL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - AUTO_BASIS RI_HFX SMALL - SORT_BASIS EXP - &MGRID - CUTOFF 300 - REL_CUTOFF 50 - &END MGRID - &QS - METHOD GAPW - &END QS - &SCF - EPS_SCF 1.0E-7 - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 - SCF_GUESS ATOMIC - &OT ON - PRECONDITIONER FULL_ALL - &END - &END SCF - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - &RI - RI_FLAVOR MO - RI_METRIC IDENTITY - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE SHORTRANGE - OMEGA 0.11 - &END - &END - &END XC - &END DFT - &SUBSYS - &CELL - ABC 5.0 5.0 10.0 - &END CELL - &COORD - Ne 0.000000 0.000000 0.000000 - Ne 0.000000 0.000000 2.800000 - Ne 0.000000 0.000000 4.000000 - Ne 0.000000 0.000000 6.100000 - Ne 0.000000 0.000000 8.900000 - &END COORD - &KIND Ne - BASIS_SET 3-21Gx - POTENTIAL ALL - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT Ne-hfx-pbc-metric-mo - PRINT_LEVEL MEDIUM - RUN_TYPE MD + PRINT_LEVEL MEDIUM + PROJECT Ne-hfx-pbc-metric-mo + RUN_TYPE MD &END GLOBAL + &MOTION - &MD - MAX_STEPS 1 - &END + &MD + MAX_STEPS 1 + &END MD &END MOTION + +&FORCE_EVAL + METHOD Quickstep + &DFT + AUTO_BASIS RI_HFX SMALL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + SORT_BASIS EXP + &MGRID + CUTOFF 300 + REL_CUTOFF 50 + &END MGRID + &QS + METHOD GAPW + &END QS + &SCF + EPS_SCF 1.0E-7 + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 5 + SCF_GUESS ATOMIC + &OT ON + PRECONDITIONER FULL_ALL + &END OT + &END SCF + &XC + &HF + &INTERACTION_POTENTIAL + OMEGA 0.11 + POTENTIAL_TYPE SHORTRANGE + &END INTERACTION_POTENTIAL + &RI + RI_FLAVOR MO + RI_METRIC IDENTITY + &END RI + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 5.0 5.0 10.0 + &END CELL + &COORD + Ne 0.000000 0.000000 0.000000 + Ne 0.000000 0.000000 2.800000 + Ne 0.000000 0.000000 4.000000 + Ne 0.000000 0.000000 6.100000 + Ne 0.000000 0.000000 8.900000 + &END COORD + &KIND Ne + BASIS_SET 3-21Gx + POTENTIAL ALL + &END KIND + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-hfx-ri-2/Ne-hfx-pbc-metric-rho.inp b/tests/QS/regtest-hfx-ri-2/Ne-hfx-pbc-metric-rho.inp index 90e2e906a7..20be22c879 100644 --- a/tests/QS/regtest-hfx-ri-2/Ne-hfx-pbc-metric-rho.inp +++ b/tests/QS/regtest-hfx-ri-2/Ne-hfx-pbc-metric-rho.inp @@ -1,65 +1,67 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME EMSL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - AUTO_BASIS RI_HFX SMALL - SORT_BASIS EXP - &MGRID - CUTOFF 300 - REL_CUTOFF 50 - &END MGRID - &QS - METHOD GAPW - &END QS - &SCF - EPS_SCF 1.0E-7 - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 - SCF_GUESS ATOMIC - &OT ON - PRECONDITIONER FULL_ALL - &END - &END SCF - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - &RI - RI_FLAVOR RHO - RI_METRIC IDENTITY - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - &END - &END - &END XC - &END DFT - &SUBSYS - &CELL - ABC 5.0 5.0 10.0 - &END CELL - &COORD - Ne 0.000000 0.000000 0.000000 - Ne 0.000000 0.000000 2.800000 - Ne 0.000000 0.000000 4.000000 - Ne 0.000000 0.000000 6.100000 - Ne 0.000000 0.000000 8.900000 - &END COORD - &KIND Ne - BASIS_SET 3-21Gx - POTENTIAL ALL - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT Ne-hfx-pbc-metric-rho - PRINT_LEVEL MEDIUM - RUN_TYPE MD + PRINT_LEVEL MEDIUM + PROJECT Ne-hfx-pbc-metric-rho + RUN_TYPE MD &END GLOBAL + &MOTION - &MD - MAX_STEPS 1 - &END + &MD + MAX_STEPS 1 + &END MD &END MOTION + +&FORCE_EVAL + METHOD Quickstep + &DFT + AUTO_BASIS RI_HFX SMALL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + SORT_BASIS EXP + &MGRID + CUTOFF 300 + REL_CUTOFF 50 + &END MGRID + &QS + METHOD GAPW + &END QS + &SCF + EPS_SCF 1.0E-7 + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 5 + SCF_GUESS ATOMIC + &OT ON + PRECONDITIONER FULL_ALL + &END OT + &END SCF + &XC + &HF + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL + &RI + RI_FLAVOR RHO + RI_METRIC IDENTITY + &END RI + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 5.0 5.0 10.0 + &END CELL + &COORD + Ne 0.000000 0.000000 0.000000 + Ne 0.000000 0.000000 2.800000 + Ne 0.000000 0.000000 4.000000 + Ne 0.000000 0.000000 6.100000 + Ne 0.000000 0.000000 8.900000 + &END COORD + &KIND Ne + BASIS_SET 3-21Gx + POTENTIAL ALL + &END KIND + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-hfx-ri/CH-hfx-ri-mo.inp b/tests/QS/regtest-hfx-ri/CH-hfx-ri-mo.inp index cb55676fee..4303f97653 100644 --- a/tests/QS/regtest-hfx-ri/CH-hfx-ri-mo.inp +++ b/tests/QS/regtest-hfx-ri/CH-hfx-ri-mo.inp @@ -1,63 +1,64 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME EMSL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - AUTO_BASIS RI_HFX SMALL - LSD - &MGRID - CUTOFF 200 - REL_CUTOFF 50 - &END MGRID - &QS - METHOD GAPW - &END QS - &SCF - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_ALL - &END - &END SCF - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - &RI T - RI_FLAVOR MO - &END - &SCREENING - EPS_SCHWARZ 1.0E-10 - SCREEN_P_FORCES FALSE - &END - &MEMORY - MAX_MEMORY 10 - &END - &END - &END XC - &END DFT - &SUBSYS - &CELL - ABC 5.0 5.0 5.0 - PERIODIC NONE - &END CELL - &COORD - C 0.000000 0.000000 0.1581 - H 0.000000 0.000000 -0.9487 - &END COORD - &KIND H - BASIS_SET 6-31Gx - POTENTIAL ALL - &END KIND - &KIND C - BASIS_SET 6-31Gx - POTENTIAL ALL - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT CH-hfx-ri-mo - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM + PROJECT CH-hfx-ri-mo + RUN_TYPE ENERGY &END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + &DFT + AUTO_BASIS RI_HFX SMALL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + LSD + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 200 + REL_CUTOFF 50 + &END MGRID + &QS + METHOD GAPW + &END QS + &SCF + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 5 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT + &END SCF + &XC + &HF + &MEMORY + MAX_MEMORY 10 + &END MEMORY + &RI T + RI_FLAVOR MO + &END RI + &SCREENING + EPS_SCHWARZ 1.0E-10 + SCREEN_P_FORCES FALSE + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 5.0 5.0 5.0 + PERIODIC NONE + &END CELL + &COORD + C 0.000000 0.000000 0.1581 + H 0.000000 0.000000 -0.9487 + &END COORD + &KIND H + BASIS_SET 6-31Gx + POTENTIAL ALL + &END KIND + &KIND C + BASIS_SET 6-31Gx + POTENTIAL ALL + &END KIND + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-hfx-ri/CH-hfx-ri-rho.inp b/tests/QS/regtest-hfx-ri/CH-hfx-ri-rho.inp index f1ca23decf..751bbbfcc6 100644 --- a/tests/QS/regtest-hfx-ri/CH-hfx-ri-rho.inp +++ b/tests/QS/regtest-hfx-ri/CH-hfx-ri-rho.inp @@ -1,10 +1,16 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH-hfx-ri-rho + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME EMSL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL AUTO_BASIS RI_HFX SMALL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 300 REL_CUTOFF 50 @@ -13,22 +19,22 @@ METHOD GAPW &END QS &SCF - SCF_GUESS ATOMIC - MAX_SCF 100 EPS_SCF 1.0E-06 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC + &HF + &MEMORY + MAX_MEMORY 10 + &END MEMORY + &RI + EPS_FILTER 1.0E-11 + RI_FLAVOR RHO + &END RI + &END HF &XC_FUNCTIONAL NONE &END XC_FUNCTIONAL - &HF - &RI - RI_FLAVOR RHO - EPS_FILTER 1.0E-11 - &END - &MEMORY - MAX_MEMORY 10 - &END - &END &END XC &END DFT &SUBSYS @@ -50,8 +56,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH-hfx-ri-rho - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-hfx-ri/CH3-ADMM.inp b/tests/QS/regtest-hfx-ri/CH3-ADMM.inp index c735265506..8611d91603 100644 --- a/tests/QS/regtest-hfx-ri/CH3-ADMM.inp +++ b/tests/QS/regtest-hfx-ri/CH3-ADMM.inp @@ -1,88 +1,89 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS - AUTO_BASIS RI_HFX SMALL - LSD - &MGRID - CUTOFF 100 - REL_CUTOFF 30 - &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD MO_DIAG - &END - &POISSON - PERIODIC NONE - PSOLVER MT - &END - &SCF - EPS_SCF 1.0E-6 - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 10 - SCF_GUESS ATOMIC - &OT ON - &END - &END SCF - &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL - &HF - &RI - &END - &SCREENING - EPS_SCHWARZ 1.0E-6 - SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END - &END XC - &END DFT - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C 0.0000 0.0000 0.0000 - H 0.0000 1.0728 0.0000 - H 0.9291 -0.5364 0.0000 - H -0.9291 -0.5364 0.0000 - &END COORD - &KIND H - BASIS_SET ORB TZV2P-MOLOPT-GTH - BASIS_SET AUX_FIT SZV-MOLOPT-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND C - BASIS_SET ORB TZV2P-MOLOPT-GTH - BASIS_SET AUX_FIT SZV-MOLOPT-GTH - POTENTIAL GTH-PBE-q4 - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT CH3-ADMM - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - &TIMINGS - THRESHOLD 0.000000001 - &END + PRINT_LEVEL MEDIUM + PROJECT CH3-ADMM + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS &END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + &DFT + AUTO_BASIS RI_HFX SMALL + BASIS_SET_FILE_NAME BASIS_MOLOPT + LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD MO_DIAG + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD + &MGRID + CUTOFF 100 + REL_CUTOFF 30 + &END MGRID + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS + &SCF + EPS_SCF 1.0E-6 + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 10 + SCF_GUESS ATOMIC + &OT ON + &END OT + &END SCF + &XC + &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY + &RI + &END RI + &SCREENING + EPS_SCHWARZ 1.0E-6 + SCREEN_ON_INITIAL_P FALSE + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C 0.0000 0.0000 0.0000 + H 0.0000 1.0728 0.0000 + H 0.9291 -0.5364 0.0000 + H -0.9291 -0.5364 0.0000 + &END COORD + &KIND H + BASIS_SET ORB TZV2P-MOLOPT-GTH + BASIS_SET AUX_FIT SZV-MOLOPT-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND C + BASIS_SET ORB TZV2P-MOLOPT-GTH + BASIS_SET AUX_FIT SZV-MOLOPT-GTH + POTENTIAL GTH-PBE-q4 + &END KIND + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-hfx-ri/CH3-hfx-converged.inp b/tests/QS/regtest-hfx-ri/CH3-hfx-converged.inp index 94be10cdda..365a5d2661 100644 --- a/tests/QS/regtest-hfx-ri/CH3-hfx-converged.inp +++ b/tests/QS/regtest-hfx-ri/CH3-hfx-converged.inp @@ -1,67 +1,68 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS - AUTO_BASIS RI_HFX SMALL - LSD - &MGRID - CUTOFF 300 - REL_CUTOFF 50 - &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-12 - EPS_PGF_ORB 1.0E-16 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END - &SCF - EPS_SCF 1.0E-07 - SCF_GUESS ATOMIC - MAX_SCF 50 - &OT ON - PRECONDITIONER FULL_ALL - &END - &END SCF - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - &RI - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - &END - &END XC - &END DFT - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - PERIODIC NONE - &END CELL - &COORD - C 0.0000 0.0000 0.0000 - H 0.0000 1.0728 0.0000 - H 0.9291 -0.5364 0.0000 - H -0.9291 -0.5364 0.0000 - &END COORD - &KIND H - BASIS_SET ORB TZV2P-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND C - BASIS_SET ORB TZV2P-GTH - POTENTIAL GTH-PBE-q4 - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT CH3-hfx-converged - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY + PRINT_LEVEL MEDIUM + PROJECT CH3-hfx-converged + RUN_TYPE ENERGY &END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + &DFT + AUTO_BASIS RI_HFX SMALL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS + &MGRID + CUTOFF 300 + REL_CUTOFF 50 + &END MGRID + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + EPS_DEFAULT 1.0E-12 + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-16 + METHOD GPW + &END QS + &SCF + EPS_SCF 1.0E-07 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT ON + PRECONDITIONER FULL_ALL + &END OT + &END SCF + &XC + &HF + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &RI + &END RI + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + C 0.0000 0.0000 0.0000 + H 0.0000 1.0728 0.0000 + H 0.9291 -0.5364 0.0000 + H -0.9291 -0.5364 0.0000 + &END COORD + &KIND H + BASIS_SET ORB TZV2P-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND C + BASIS_SET ORB TZV2P-GTH + POTENTIAL GTH-PBE-q4 + &END KIND + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-hfx-ri/H2O-hfx-coulomb.inp b/tests/QS/regtest-hfx-ri/H2O-hfx-coulomb.inp index a2e2728083..8b9ba9d842 100644 --- a/tests/QS/regtest-hfx-ri/H2O-hfx-coulomb.inp +++ b/tests/QS/regtest-hfx-ri/H2O-hfx-coulomb.inp @@ -1,66 +1,67 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME EMSL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - AUTO_BASIS RI_HFX MEDIUM - &MGRID - CUTOFF 100 - REL_CUTOFF 30 - &END MGRID - &QS - METHOD GAPW - &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END - &SCF - EPS_SCF 1.0E-7 - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 50 - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_ALL - &END - &END SCF - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - &RI - &END - &SCREENING - EPS_SCHWARZ 1.0E-10 - &END - &MEMORY - MAX_MEMORY 10 - &END - &END - &END XC - &END DFT - &SUBSYS - &CELL - ABC 5.0 5.0 5.0 - PERIODIC NONE - &END CELL - &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - &END COORD - &KIND H - BASIS_SET 6-31Gxx - POTENTIAL ALL - &END KIND - &KIND O - BASIS_SET 6-31Gxx - POTENTIAL ALL - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT H2O-hfx-coulomb - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY + PRINT_LEVEL MEDIUM + PROJECT H2O-hfx-coulomb + RUN_TYPE ENERGY &END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + &DFT + AUTO_BASIS RI_HFX MEDIUM + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 100 + REL_CUTOFF 30 + &END MGRID + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + METHOD GAPW + &END QS + &SCF + EPS_SCF 1.0E-7 + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT + &END SCF + &XC + &HF + &MEMORY + MAX_MEMORY 10 + &END MEMORY + &RI + &END RI + &SCREENING + EPS_SCHWARZ 1.0E-10 + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 5.0 5.0 5.0 + PERIODIC NONE + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET 6-31Gxx + POTENTIAL ALL + &END KIND + &KIND O + BASIS_SET 6-31Gxx + POTENTIAL ALL + &END KIND + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-hfx-ri/H2O-hfx-identity.inp b/tests/QS/regtest-hfx-ri/H2O-hfx-identity.inp index fb5ead7381..a4c74e2ea4 100644 --- a/tests/QS/regtest-hfx-ri/H2O-hfx-identity.inp +++ b/tests/QS/regtest-hfx-ri/H2O-hfx-identity.inp @@ -1,67 +1,68 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME EMSL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - AUTO_BASIS RI_HFX SMALL - &MGRID - CUTOFF 100 - REL_CUTOFF 30 - &END MGRID - &QS - METHOD GAPW - &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END - &SCF - EPS_SCF 1.0E-7 - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 50 - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_ALL - &END - &END SCF - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - &RI - RI_METRIC IDENTITY - &END - &SCREENING - EPS_SCHWARZ 1.0E-10 - &END - &MEMORY - MAX_MEMORY 10 - &END - &END - &END XC - &END DFT - &SUBSYS - &CELL - ABC 5.0 5.0 5.0 - PERIODIC NONE - &END CELL - &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - &END COORD - &KIND H - BASIS_SET 6-31Gxx - POTENTIAL ALL - &END KIND - &KIND O - BASIS_SET 6-31Gxx - POTENTIAL ALL - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT H2O-hfx-identity - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY + PRINT_LEVEL MEDIUM + PROJECT H2O-hfx-identity + RUN_TYPE ENERGY &END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + &DFT + AUTO_BASIS RI_HFX SMALL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 100 + REL_CUTOFF 30 + &END MGRID + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + METHOD GAPW + &END QS + &SCF + EPS_SCF 1.0E-7 + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + &END OT + &END SCF + &XC + &HF + &MEMORY + MAX_MEMORY 10 + &END MEMORY + &RI + RI_METRIC IDENTITY + &END RI + &SCREENING + EPS_SCHWARZ 1.0E-10 + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 5.0 5.0 5.0 + PERIODIC NONE + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET 6-31Gxx + POTENTIAL ALL + &END KIND + &KIND O + BASIS_SET 6-31Gxx + POTENTIAL ALL + &END KIND + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-hfx-ri/H2O-hfx-periodic-ri-truncated.inp b/tests/QS/regtest-hfx-ri/H2O-hfx-periodic-ri-truncated.inp index 79755722c2..cc8e8b374a 100644 --- a/tests/QS/regtest-hfx-ri/H2O-hfx-periodic-ri-truncated.inp +++ b/tests/QS/regtest-hfx-ri/H2O-hfx-periodic-ri-truncated.inp @@ -1,72 +1,73 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS - AUTO_BASIS RI_HFX SMALL ! RI basis for HFX - &MGRID - CUTOFF 300 - REL_CUTOFF 50 - &END MGRID - &SCF - EPS_SCF 1.0E-06 - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 - SCF_GUESS ATOMIC - &OT ON - PRECONDITIONER FULL_ALL - &END - &END SCF - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - &SCREENING - EPS_SCHWARZ 1.0E-05 ! affects screening in RI - SCREEN_ON_INITIAL_P F - &END - &RI - CUTOFF_RADIUS 1.5 - EPS_PGF_ORB 1.0E-04 - CALC_COND_NUM T - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.5 - &END - &END - &END XC - &END DFT - &SUBSYS - &CELL - ABC 5.0 5.0 5.0 - &END CELL - &COORD - O -4.1351226463 5.6217295343 4.1734819049 - H -3.6794166617 5.9133996620 3.3765746437 - H -4.8659807993 5.0922120122 3.8367105410 - O -1.7983928770 5.3062005829 2.0727136006 - H -1.6607899469 5.2055648779 3.0234478427 - H -0.9276058519 5.1612802270 1.6955450552 - O -2.2646350383 4.0331276465 4.5923016340 - H -3.1433583151 3.6906167747 4.3955272151 - H -2.4411678963 4.7660987493 5.1927846386 - O -4.0009595153 4.1282630654 2.1317813827 - H -3.7707244776 4.7370476195 1.4220619137 - H -3.1779329744 3.6585072483 2.3046406277 - &END COORD - &KIND H - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q6 - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT H2O-hfx-periodic-ri-truncated - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY + PRINT_LEVEL MEDIUM + PROJECT H2O-hfx-periodic-ri-truncated + RUN_TYPE ENERGY &END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + &DFT + AUTO_BASIS RI_HFX SMALL ! RI basis for HFX + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS + &MGRID + CUTOFF 300 + REL_CUTOFF 50 + &END MGRID + &SCF + EPS_SCF 1.0E-06 + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 5 + SCF_GUESS ATOMIC + &OT ON + PRECONDITIONER FULL_ALL + &END OT + &END SCF + &XC + &HF + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.5 + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL + &RI + CALC_COND_NUM T + CUTOFF_RADIUS 1.5 + EPS_PGF_ORB 1.0E-04 + &END RI + &SCREENING + EPS_SCHWARZ 1.0E-05 ! affects screening in RI + SCREEN_ON_INITIAL_P F + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 5.0 5.0 5.0 + &END CELL + &COORD + O -4.1351226463 5.6217295343 4.1734819049 + H -3.6794166617 5.9133996620 3.3765746437 + H -4.8659807993 5.0922120122 3.8367105410 + O -1.7983928770 5.3062005829 2.0727136006 + H -1.6607899469 5.2055648779 3.0234478427 + H -0.9276058519 5.1612802270 1.6955450552 + O -2.2646350383 4.0331276465 4.5923016340 + H -3.1433583151 3.6906167747 4.3955272151 + H -2.4411678963 4.7660987493 5.1927846386 + O -4.0009595153 4.1282630654 2.1317813827 + H -3.7707244776 4.7370476195 1.4220619137 + H -3.1779329744 3.6585072483 2.3046406277 + &END COORD + &KIND H + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-hfx-ri/H2O-hybrid-b3lyp.inp b/tests/QS/regtest-hfx-ri/H2O-hybrid-b3lyp.inp index f612be8488..6814f66f1a 100644 --- a/tests/QS/regtest-hfx-ri/H2O-hybrid-b3lyp.inp +++ b/tests/QS/regtest-hfx-ri/H2O-hybrid-b3lyp.inp @@ -1,81 +1,82 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME EMSL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - AUTO_BASIS RI_HFX SMALL ! RI basis for HFX - &MGRID - CUTOFF 250 - REL_CUTOFF 50 - &END MGRID - &QS - METHOD GAPW - &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END - &SCF - EPS_SCF 1.0E-6 - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 2 - SCF_GUESS ATOMIC - &OT ON - PRECONDITIONER FULL_ALL - &END - &END SCF - #These are the coefficients used for B3LYP using VWN5, this is recommended but doesn't match the default Gaussian definition - &XC - &XC_FUNCTIONAL - &LYP - SCALE_C 0.81 - &END - &BECKE88 - SCALE_X 0.72 - &END - &VWN - FUNCTIONAL_TYPE VWN5 - SCALE_C 0.19 - &END - &XALPHA - SCALE_X 0.08 - &END - &END XC_FUNCTIONAL - &HF - &RI - &END - &SCREENING - EPS_SCHWARZ 1.0E-10 - &END - &MEMORY - MAX_MEMORY 5 - &END - FRACTION 0.20 - &END - &END XC - &END DFT - &SUBSYS - &CELL - ABC 6.0 6.0 6.0 - PERIODIC NONE - &END CELL - &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - &END COORD - &KIND H - BASIS_SET 6-31Gxx - POTENTIAL ALL - &END KIND - &KIND O - BASIS_SET 6-31Gxx - POTENTIAL ALL - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT H2O-hybrid-b3lyp - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM + PROJECT H2O-hybrid-b3lyp + RUN_TYPE ENERGY &END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + &DFT + AUTO_BASIS RI_HFX SMALL ! RI basis for HFX + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 250 + REL_CUTOFF 50 + &END MGRID + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + METHOD GAPW + &END QS + &SCF + EPS_SCF 1.0E-6 + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 2 + SCF_GUESS ATOMIC + &OT ON + PRECONDITIONER FULL_ALL + &END OT + &END SCF + #These are the coefficients used for B3LYP using VWN5, this is recommended but doesn't match the default Gaussian definition + &XC + &HF + FRACTION 0.20 + &MEMORY + MAX_MEMORY 5 + &END MEMORY + &RI + &END RI + &SCREENING + EPS_SCHWARZ 1.0E-10 + &END SCREENING + &END HF + &XC_FUNCTIONAL + &BECKE88 + SCALE_X 0.72 + &END BECKE88 + &LYP + SCALE_C 0.81 + &END LYP + &VWN + FUNCTIONAL_TYPE VWN5 + SCALE_C 0.19 + &END VWN + &XALPHA + SCALE_X 0.08 + &END XALPHA + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 6.0 6.0 6.0 + PERIODIC NONE + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET 6-31Gxx + POTENTIAL ALL + &END KIND + &KIND O + BASIS_SET 6-31Gxx + POTENTIAL ALL + &END KIND + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-hfx-ri/Ne-hybrid-periodic-shortrange.inp b/tests/QS/regtest-hfx-ri/Ne-hybrid-periodic-shortrange.inp index 21ee4b2579..e751b9dad1 100644 --- a/tests/QS/regtest-hfx-ri/Ne-hybrid-periodic-shortrange.inp +++ b/tests/QS/regtest-hfx-ri/Ne-hybrid-periodic-shortrange.inp @@ -1,76 +1,77 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME EMSL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - AUTO_BASIS RI_HFX SMALL ! RI basis for HFX - &MGRID - CUTOFF 200 - REL_CUTOFF 50 - &END MGRID - &QS - METHOD GAPW - EPS_DEFAULT 1.0E-12 - &END QS - &SCF - EPS_SCF 1.0E-7 - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 15 - SCF_GUESS ATOMIC - &OT ON - PRECONDITIONER FULL_ALL - &END - &END SCF - &XC - &XC_FUNCTIONAL - &XWPBE - SCALE_X -0.25 - SCALE_X0 1.0 - OMEGA 0.11 - &END - &PBE - SCALE_X 0.0 - SCALE_C 1.0 - &END PBE - &END XC_FUNCTIONAL - &HF - &RI - CALC_COND_NUM T - &END - &SCREENING - EPS_SCHWARZ 1.0E-5 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE SHORTRANGE - OMEGA 0.11 - &END - &MEMORY - MAX_MEMORY 10 - &END - FRACTION 0.25 - &END - &END XC - &END DFT - &SUBSYS - &CELL - ABC 6.0 6.0 12.0 - &END CELL - &COORD - Ne 0.000000 0.000000 0.000000 - Ne 0.000000 0.000000 2.000000 - Ne 0.000000 0.000000 4.000000 - Ne 0.000000 0.000000 6.000000 - Ne 0.000000 0.000000 8.000000 - Ne 0.000000 0.000000 10.000000 - &END COORD - &KIND Ne - BASIS_SET 6-31Gxx - POTENTIAL ALL - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT Ne-hybrid-periodic-shortrange - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY + PRINT_LEVEL MEDIUM + PROJECT Ne-hybrid-periodic-shortrange + RUN_TYPE ENERGY &END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + &DFT + AUTO_BASIS RI_HFX SMALL ! RI basis for HFX + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 200 + REL_CUTOFF 50 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + METHOD GAPW + &END QS + &SCF + EPS_SCF 1.0E-7 + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 15 + SCF_GUESS ATOMIC + &OT ON + PRECONDITIONER FULL_ALL + &END OT + &END SCF + &XC + &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + OMEGA 0.11 + POTENTIAL_TYPE SHORTRANGE + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 10 + &END MEMORY + &RI + CALC_COND_NUM T + &END RI + &SCREENING + EPS_SCHWARZ 1.0E-5 + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.0 + &END PBE + &XWPBE + OMEGA 0.11 + SCALE_X -0.25 + SCALE_X0 1.0 + &END XWPBE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 6.0 6.0 12.0 + &END CELL + &COORD + Ne 0.000000 0.000000 0.000000 + Ne 0.000000 0.000000 2.000000 + Ne 0.000000 0.000000 4.000000 + Ne 0.000000 0.000000 6.000000 + Ne 0.000000 0.000000 8.000000 + Ne 0.000000 0.000000 10.000000 + &END COORD + &KIND Ne + BASIS_SET 6-31Gxx + POTENTIAL ALL + &END KIND + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-hfx-stress/ch3-admm.inp b/tests/QS/regtest-hfx-stress/ch3-admm.inp index cb82b385ff..70c34f1b71 100644 --- a/tests/QS/regtest-hfx-stress/ch3-admm.inp +++ b/tests/QS/regtest-hfx-stress/ch3-admm.inp @@ -1,69 +1,81 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT ch3-admm + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep + STRESS_TENSOR ANALYTICAL &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS BASIS_SET_FILE_NAME BASIS_ADMM - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD MO_DIAG + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID &QS - METHOD GPW + EPS_FILTER_MATRIX 0.0e0 EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 + METHOD GPW &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD MO_DIAG - &END &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC MAX_SCF 20 + SCF_GUESS ATOMIC &OT ON - &END + &END OT &OUTER_SCF EPS_SCF 1.0E-6 MAX_SCF 20 - &END + &END OUTER_SCF &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 1.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 1.0 - T_C_G_DATA t_c_g.dat - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &STRESS_TENSOR + COMPONENTS + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL ABC 4.0 4.0 4.0 PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.0000 1.0728 0.0000 -H 0.9291 -0.5364 0.0000 -H -0.9291 -0.5364 0.0000 + C 0.0000 0.0000 0.0000 + H 0.0000 1.0728 0.0000 + H 0.9291 -0.5364 0.0000 + H -0.9291 -0.5364 0.0000 &END COORD &KIND H BASIS_SET DZVP-GTH @@ -74,18 +86,6 @@ H -0.9291 -0.5364 0.0000 BASIS_SET DZVP-GTH BASIS_SET AUX_FIT cFIT3 POTENTIAL GTH-PBE-q4 - &END KIND + &END KIND &END SUBSYS - STRESS_TENSOR ANALYTICAL - &PRINT - &STRESS_TENSOR - COMPONENTS - &END STRESS_TENSOR - &END PRINT - &END FORCE_EVAL -&GLOBAL - PROJECT ch3-admm - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/QS/regtest-hfx-stress/ch3.inp b/tests/QS/regtest-hfx-stress/ch3.inp index db3dfb2270..65767cca5b 100644 --- a/tests/QS/regtest-hfx-stress/ch3.inp +++ b/tests/QS/regtest-hfx-stress/ch3.inp @@ -1,8 +1,15 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT ch3 + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep + STRESS_TENSOR ANALYTICAL &DFT - LSD BASIS_SET_FILE_NAME GTH_BASIS_SETS + LSD POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 300 @@ -13,41 +20,46 @@ &END QS &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC MAX_SCF 20 + SCF_GUESS ATOMIC &OUTER_SCF - MAX_SCF 20 EPS_SCF 1.0E-6 - &END + MAX_SCF 20 + &END OUTER_SCF &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 0.5 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 10 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 0.5 - T_C_G_DATA t_c_g.dat - &END - &MEMORY - MAX_MEMORY 10 - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &STRESS_TENSOR + COMPONENTS + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - C 0.1 0.2 0.3 - H 0.5 0.6 0.7 - H -0.5 -0.6 -0.7 - H 0.5 -0.5 0.5 + C 0.1 0.2 0.3 + H 0.5 0.6 0.7 + H -0.5 -0.6 -0.7 + H 0.5 -0.5 0.5 &END COORD &KIND H BASIS_SET SZV-GTH @@ -58,15 +70,4 @@ POTENTIAL GTH-PBE-q4 &END KIND &END SUBSYS - STRESS_TENSOR ANALYTICAL - &PRINT - &STRESS_TENSOR - COMPONENTS - &END STRESS_TENSOR - &END PRINT &END FORCE_EVAL -&GLOBAL - PROJECT ch3 - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/QS/regtest-hfx-stress/ch4-admm.inp b/tests/QS/regtest-hfx-stress/ch4-admm.inp index 7486569131..8746c6c9c0 100644 --- a/tests/QS/regtest-hfx-stress/ch4-admm.inp +++ b/tests/QS/regtest-hfx-stress/ch4-admm.inp @@ -1,68 +1,80 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT ch4-admm + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep + STRESS_TENSOR ANALYTICAL &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS BASIS_SET_FILE_NAME BASIS_ADMM POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD MO_DIAG + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD MO_DIAG - &END &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC MAX_SCF 20 + SCF_GUESS ATOMIC &OT ON - &END + &END OT &OUTER_SCF - MAX_SCF 20 EPS_SCF 1.0E-6 - &END + MAX_SCF 20 + &END OUTER_SCF &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 0.5 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 0.5 - T_C_G_DATA t_c_g.dat - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &STRESS_TENSOR + COMPONENTS + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 + C 0.0000 0.0000 0.0000 + H 0.6297 0.6297 0.6297 + H -0.6297 -0.6297 0.6297 + H -0.6297 0.6297 -0.6297 + H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET DZVP-GTH @@ -73,17 +85,6 @@ H 0.6297 -0.6297 -0.6297 BASIS_SET DZVP-GTH BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PBE-q4 - &END KIND + &END KIND &END SUBSYS - STRESS_TENSOR ANALYTICAL - &PRINT - &STRESS_TENSOR - COMPONENTS - &END STRESS_TENSOR - &END PRINT &END FORCE_EVAL -&GLOBAL - PROJECT ch4-admm - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/QS/regtest-hfx-stress/h2o.inp b/tests/QS/regtest-hfx-stress/h2o.inp index 27e301f6ae..267cfe6655 100644 --- a/tests/QS/regtest-hfx-stress/h2o.inp +++ b/tests/QS/regtest-hfx-stress/h2o.inp @@ -1,5 +1,12 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT h2o + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep + STRESS_TENSOR ANALYTICAL &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS @@ -12,36 +19,41 @@ &END QS &SCF EPS_SCF 1.0E-7 - SCF_GUESS ATOMIC MAX_SCF 50 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 0.5 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 10 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 0.5 - T_C_G_DATA t_c_g.dat - &END - &MEMORY - MAX_MEMORY 10 - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &STRESS_TENSOR + COMPONENTS + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET SZV-GTH @@ -52,16 +64,4 @@ POTENTIAL GTH-PBE-q6 &END KIND &END SUBSYS - STRESS_TENSOR ANALYTICAL - &PRINT - &STRESS_TENSOR - COMPONENTS - &END STRESS_TENSOR - &END PRINT - &END FORCE_EVAL -&GLOBAL - PROJECT h2o - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/QS/regtest-hfx-wfn-fitting/CH3-HSE06.inp b/tests/QS/regtest-hfx-wfn-fitting/CH3-HSE06.inp index 906972e0eb..d1b6a49070 100644 --- a/tests/QS/regtest-hfx-wfn-fitting/CH3-HSE06.inp +++ b/tests/QS/regtest-hfx-wfn-fitting/CH3-HSE06.inp @@ -1,61 +1,70 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH3-HSE06 + RUN_TYPE ENERGY_FORCE + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD MO_DIAG + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD MO_DIAG - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &XWPBE - SCALE_X -0.25 - SCALE_X0 1.0 - OMEGA 0.11 - &END - &PBE - SCALE_X 0.0 - SCALE_C 1.0 - &END PBE - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + OMEGA 0.11 + POTENTIAL_TYPE SHORTRANGE + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE SHORTRANGE + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.0 + &END PBE + &XWPBE OMEGA 0.11 - &END - FRACTION 0.25 - &END + SCALE_X -0.25 + SCALE_X0 1.0 + &END XWPBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -64,10 +73,10 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.0000 1.0728 0.0000 -H 0.9291 -0.5364 0.0000 -H -0.9291 -0.5364 0.0000 + C 0.0000 0.0000 0.0000 + H 0.0000 1.0728 0.0000 + H 0.9291 -0.5364 0.0000 + H -0.9291 -0.5364 0.0000 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH @@ -78,14 +87,6 @@ H -0.9291 -0.5364 0.0000 BASIS_SET TZV2P-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q4 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH3-HSE06 - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY_FORCE - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-hfx-wfn-fitting/CH3-PBE0.inp b/tests/QS/regtest-hfx-wfn-fitting/CH3-PBE0.inp index e68821f36f..0f1da6ec02 100644 --- a/tests/QS/regtest-hfx-wfn-fitting/CH3-PBE0.inp +++ b/tests/QS/regtest-hfx-wfn-fitting/CH3-PBE0.inp @@ -1,55 +1,64 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH3-PBE0 + RUN_TYPE ENERGY_FORCE + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD MO_DIAG + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD MO_DIAG - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -58,10 +67,10 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.0000 1.0728 0.0000 -H 0.9291 -0.5364 0.0000 -H -0.9291 -0.5364 0.0000 + C 0.0000 0.0000 0.0000 + H 0.0000 1.0728 0.0000 + H 0.9291 -0.5364 0.0000 + H -0.9291 -0.5364 0.0000 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH @@ -72,14 +81,6 @@ H -0.9291 -0.5364 0.0000 BASIS_SET TZV2P-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q4 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH3-PBE0 - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY_FORCE - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-hfx-wfn-fitting/CH3-PBE0_TC.inp b/tests/QS/regtest-hfx-wfn-fitting/CH3-PBE0_TC.inp index bd45024340..de748b9bfe 100644 --- a/tests/QS/regtest-hfx-wfn-fitting/CH3-PBE0_TC.inp +++ b/tests/QS/regtest-hfx-wfn-fitting/CH3-PBE0_TC.inp @@ -1,57 +1,66 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH3-PBE0_TC + RUN_TYPE ENERGY_FORCE + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD MO_DIAG + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD MO_DIAG - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - T_C_G_DATA t_c_g.dat - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -60,10 +69,10 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.0000 1.0728 0.0000 -H 0.9291 -0.5364 0.0000 -H -0.9291 -0.5364 0.0000 + C 0.0000 0.0000 0.0000 + H 0.0000 1.0728 0.0000 + H 0.9291 -0.5364 0.0000 + H -0.9291 -0.5364 0.0000 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH @@ -74,14 +83,6 @@ H -0.9291 -0.5364 0.0000 BASIS_SET TZV2P-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q4 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH3-PBE0_TC - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY_FORCE - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-hfx-wfn-fitting/CH4-HSE06.inp b/tests/QS/regtest-hfx-wfn-fitting/CH4-HSE06.inp index c643f8fe6a..84ba7a750b 100644 --- a/tests/QS/regtest-hfx-wfn-fitting/CH4-HSE06.inp +++ b/tests/QS/regtest-hfx-wfn-fitting/CH4-HSE06.inp @@ -1,60 +1,69 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH4-HSE06 + RUN_TYPE ENERGY_FORCE + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD MO_DIAG + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD MO_DIAG - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &XWPBE - SCALE_X -0.25 - SCALE_X0 1.0 - OMEGA 0.11 - &END - &PBE - SCALE_X 0.0 - SCALE_C 1.0 - &END PBE - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + OMEGA 0.11 + POTENTIAL_TYPE SHORTRANGE + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE SHORTRANGE + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.0 + &END PBE + &XWPBE OMEGA 0.11 - &END - FRACTION 0.25 - &END + SCALE_X -0.25 + SCALE_X0 1.0 + &END XWPBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -63,11 +72,11 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 + C 0.0000 0.0000 0.0000 + H 0.6297 0.6297 0.6297 + H -0.6297 -0.6297 0.6297 + H -0.6297 0.6297 -0.6297 + H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH @@ -78,14 +87,6 @@ H 0.6297 -0.6297 -0.6297 BASIS_SET TZV2P-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q4 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH4-HSE06 - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY_FORCE - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-hfx-wfn-fitting/CH4-HSE06_2.inp b/tests/QS/regtest-hfx-wfn-fitting/CH4-HSE06_2.inp index 2d76e5ecb0..7072b45562 100644 --- a/tests/QS/regtest-hfx-wfn-fitting/CH4-HSE06_2.inp +++ b/tests/QS/regtest-hfx-wfn-fitting/CH4-HSE06_2.inp @@ -1,63 +1,72 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH4-HSE06 + RUN_TYPE ENERGY_FORCE + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD MO_DIAG + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD MO_DIAG - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &XWPBE - SCALE_X -0.25 - SCALE_X0 1.0 - OMEGA 0.11 - &END - &PBE - SCALE_X 0.0 - SCALE_C 1.0 - &END PBE - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + OMEGA 0.11 + # For HSE SHORTRANGE is better, we use MIX_CL just for testing purposes here + POTENTIAL_TYPE MIX_CL + SCALE_COULOMB 1.0 + SCALE_LONGRANGE -1.0 + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL -# For HSE SHORTRANGE is better, we use MIX_CL just for testing purposes here - POTENTIAL_TYPE MIX_CL - SCALE_LONGRANGE -1.0 - SCALE_COULOMB 1.0 + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.0 + &END PBE + &XWPBE OMEGA 0.11 - &END - FRACTION 0.25 - &END + SCALE_X -0.25 + SCALE_X0 1.0 + &END XWPBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -66,11 +75,11 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 + C 0.0000 0.0000 0.0000 + H 0.6297 0.6297 0.6297 + H -0.6297 -0.6297 0.6297 + H -0.6297 0.6297 -0.6297 + H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH @@ -81,14 +90,6 @@ H 0.6297 -0.6297 -0.6297 BASIS_SET TZV2P-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q4 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH4-HSE06 - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY_FORCE - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-hfx-wfn-fitting/CH4-HSE06_TC_2.inp b/tests/QS/regtest-hfx-wfn-fitting/CH4-HSE06_TC_2.inp index b6706a9982..3424cf03ca 100644 --- a/tests/QS/regtest-hfx-wfn-fitting/CH4-HSE06_TC_2.inp +++ b/tests/QS/regtest-hfx-wfn-fitting/CH4-HSE06_TC_2.inp @@ -1,65 +1,74 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH4-HSE06 + RUN_TYPE ENERGY_FORCE + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD MO_DIAG + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD MO_DIAG - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &XWPBE - SCALE_X -0.25 - SCALE_X0 1.0 - OMEGA 0.11 - &END - &PBE - SCALE_X 0.0 - SCALE_C 1.0 - &END PBE - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 10.0 + OMEGA 0.11 + # For HSE06 it is more convenient to use SHORTRANGE. + # This POTENTIAL_TYPE is only used for testing purposes. + POTENTIAL_TYPE MIX_CL_TRUNC + SCALE_COULOMB 1.0 + SCALE_LONGRANGE -1.0 + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL -# For HSE06 it is more convenient to use SHORTRANGE. -# This POTENTIAL_TYPE is only used for testing purposes. - POTENTIAL_TYPE MIX_CL_TRUNC - SCALE_LONGRANGE -1.0 - SCALE_COULOMB 1.0 - CUTOFF_RADIUS 10.0 + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.0 + &END PBE + &XWPBE OMEGA 0.11 - &END - FRACTION 0.25 - &END + SCALE_X -0.25 + SCALE_X0 1.0 + &END XWPBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -68,11 +77,11 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 + C 0.0000 0.0000 0.0000 + H 0.6297 0.6297 0.6297 + H -0.6297 -0.6297 0.6297 + H -0.6297 0.6297 -0.6297 + H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH @@ -83,14 +92,6 @@ H 0.6297 -0.6297 -0.6297 BASIS_SET TZV2P-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q4 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH4-HSE06 - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY_FORCE - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-hfx-wfn-fitting/CH4-PBE0.inp b/tests/QS/regtest-hfx-wfn-fitting/CH4-PBE0.inp index 33ac0f5a2b..913d2bad33 100644 --- a/tests/QS/regtest-hfx-wfn-fitting/CH4-PBE0.inp +++ b/tests/QS/regtest-hfx-wfn-fitting/CH4-PBE0.inp @@ -1,54 +1,63 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH4-PBE0 + RUN_TYPE ENERGY_FORCE + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD MO_DIAG + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD MO_DIAG - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -57,11 +66,11 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 + C 0.0000 0.0000 0.0000 + H 0.6297 0.6297 0.6297 + H -0.6297 -0.6297 0.6297 + H -0.6297 0.6297 -0.6297 + H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH @@ -72,14 +81,6 @@ H 0.6297 -0.6297 -0.6297 BASIS_SET TZV2P-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q4 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH4-PBE0 - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY_FORCE - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-hfx-wfn-fitting/CH4-PBE0_TC.inp b/tests/QS/regtest-hfx-wfn-fitting/CH4-PBE0_TC.inp index 3f03ea274b..b71c4b1e8c 100644 --- a/tests/QS/regtest-hfx-wfn-fitting/CH4-PBE0_TC.inp +++ b/tests/QS/regtest-hfx-wfn-fitting/CH4-PBE0_TC.inp @@ -1,56 +1,65 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH4-PBE0_TC + RUN_TYPE ENERGY_FORCE + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD MO_DIAG + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD MO_DIAG - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - T_C_G_DATA t_c_g.dat - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -59,11 +68,11 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 + C 0.0000 0.0000 0.0000 + H 0.6297 0.6297 0.6297 + H -0.6297 -0.6297 0.6297 + H -0.6297 0.6297 -0.6297 + H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH @@ -74,14 +83,6 @@ H 0.6297 -0.6297 -0.6297 BASIS_SET TZV2P-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q4 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH4-PBE0_TC - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY_FORCE - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-hfx-wfn-fitting/CH4-rsLDA.inp b/tests/QS/regtest-hfx-wfn-fitting/CH4-rsLDA.inp index 059191290f..4e1eea0bcb 100644 --- a/tests/QS/regtest-hfx-wfn-fitting/CH4-rsLDA.inp +++ b/tests/QS/regtest-hfx-wfn-fitting/CH4-rsLDA.inp @@ -1,64 +1,63 @@ @SET MY_OMEGA 0.5 - &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD MO_DIAG + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD MO_DIAG - &END &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS RESTART &OT ON - &END + &END OT &END SCF &XC + &HF + FRACTION 1.0 + &INTERACTION_POTENTIAL + OMEGA ${MY_OMEGA} + POTENTIAL_TYPE LONGRANGE + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-6 + SCREEN_ON_INITIAL_P FALSE + &END SCREENING + &END HF &XC_FUNCTIONAL + &LDA_C_PMGB06 + _OMEGA ${MY_OMEGA} + SCALE -1.0 + &END LDA_C_PMGB06 + &LDA_C_PW + &END LDA_C_PW &LDA_X &END LDA_X &LDA_X_ERF _OMEGA ${MY_OMEGA} SCALE -1.0 - &END - &LDA_C_PMGB06 - _OMEGA ${MY_OMEGA} - SCALE -1.0 - &END - &LDA_C_PW - &END + &END LDA_X_ERF &END XC_FUNCTIONAL - &HF - &SCREENING - EPS_SCHWARZ 1.0E-6 - SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE LONGRANGE - OMEGA ${MY_OMEGA} - &END - FRACTION 1.0 - &END &END XC &END DFT &SUBSYS @@ -67,20 +66,20 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 + C 0.0000 0.0000 0.0000 + H 0.6297 0.6297 0.6297 + H -0.6297 -0.6297 0.6297 + H -0.6297 0.6297 -0.6297 + H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL_TYPE GTH &POTENTIAL - 1 0 0 0 - 0.20049539759096 2 -4.17780338804233 0.72403926676805 - 0 + 1 0 0 0 + 0.20049539759096 2 -4.17780338804233 0.72403926676805 + 0 &END POTENTIAL &END KIND &KIND C @@ -88,19 +87,20 @@ H 0.6297 -0.6297 -0.6297 BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL_TYPE GTH &POTENTIAL - 2 2 0 0 - 0.34484877437875 2 -8.75763235228307 1.30101698272829 - 1 - 0.30376576912506 1 9.58644539759870 + 2 2 0 0 + 0.34484877437875 2 -8.75763235228307 1.30101698272829 + 1 + 0.30376576912506 1 9.58644539759870 &END POTENTIAL &END KIND &END SUBSYS &END FORCE_EVAL + &GLOBAL - PROJECT CH4-rsLDA PRINT_LEVEL MEDIUM + PROJECT CH4-rsLDA RUN_TYPE ENERGY_FORCE &TIMINGS THRESHOLD 0.000000001 - &END + &END TIMINGS &END GLOBAL diff --git a/tests/QS/regtest-hfx/4H2O-disk.inp b/tests/QS/regtest-hfx/4H2O-disk.inp index cb29ef61e1..57b0749052 100644 --- a/tests/QS/regtest-hfx/4H2O-disk.inp +++ b/tests/QS/regtest-hfx/4H2O-disk.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT 4H2O-disk + RUN_TYPE ENERGY +&END GLOBAL &FORCE_EVAL METHOD Quickstep @@ -12,28 +17,28 @@ METHOD GAPW &END QS &SCF - &OT on - PRECONDITIONER FULL_ALL - &END OT EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 5 SCF_GUESS ATOMIC + &OT on + PRECONDITIONER FULL_ALL + &END OT &END SCF &XC + &HF + &MEMORY + EPS_STORAGE_SCALING 1.0E-1 + MAX_DISK_SPACE 25 + MAX_MEMORY 0 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-6 + SCREEN_ON_INITIAL_P FALSE + &END SCREENING + &END HF &XC_FUNCTIONAL NONE &END XC_FUNCTIONAL - &HF - &SCREENING - EPS_SCHWARZ 1.0E-6 - SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 0 - EPS_STORAGE_SCALING 1.0E-1 - MAX_DISK_SPACE 25 - &END - &END &END XC &END DFT &SUBSYS @@ -41,18 +46,18 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O -4.1351226463 5.6217295343 4.1734819049 - H -3.6794166617 5.9133996620 3.3765746437 - H -4.8659807993 5.0922120122 3.8367105410 - O -1.7983928770 5.3062005829 2.0727136006 - H -1.6607899469 5.2055648779 3.0234478427 - H -0.9276058519 5.1612802270 1.6955450552 - O -2.2646350383 4.0331276465 4.5923016340 - H -3.1433583151 3.6906167747 4.3955272151 - H -2.4411678963 4.7660987493 5.1927846386 - O -4.0009595153 4.1282630654 2.1317813827 - H -3.7707244776 4.7370476195 1.4220619137 - H -3.1779329744 3.6585072483 2.3046406277 + O -4.1351226463 5.6217295343 4.1734819049 + H -3.6794166617 5.9133996620 3.3765746437 + H -4.8659807993 5.0922120122 3.8367105410 + O -1.7983928770 5.3062005829 2.0727136006 + H -1.6607899469 5.2055648779 3.0234478427 + H -0.9276058519 5.1612802270 1.6955450552 + O -2.2646350383 4.0331276465 4.5923016340 + H -3.1433583151 3.6906167747 4.3955272151 + H -2.4411678963 4.7660987493 5.1927846386 + O -4.0009595153 4.1282630654 2.1317813827 + H -3.7707244776 4.7370476195 1.4220619137 + H -3.1779329744 3.6585072483 2.3046406277 &END COORD &KIND H BASIS_SET 6-31Gxx @@ -64,8 +69,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT 4H2O-disk - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-hfx/4H2O-mix-disk-ram-on-the-fly.inp b/tests/QS/regtest-hfx/4H2O-mix-disk-ram-on-the-fly.inp index 06f3e3cad5..c18aed4719 100644 --- a/tests/QS/regtest-hfx/4H2O-mix-disk-ram-on-the-fly.inp +++ b/tests/QS/regtest-hfx/4H2O-mix-disk-ram-on-the-fly.inp @@ -1,5 +1,10 @@ -#CPQA DEPENDS 4H2O-mix-disk-ram.inp +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT 4H2O-disk-ram-on-the-fly + RUN_TYPE ENERGY +&END GLOBAL +#CPQA DEPENDS 4H2O-mix-disk-ram.inp &FORCE_EVAL METHOD Quickstep &DFT @@ -18,23 +23,23 @@ MAX_SCF 5 SCF_GUESS ATOMIC &OT on - PRECONDITIONER FULL_ALL + PRECONDITIONER FULL_ALL &END OT &END SCF &XC + &HF + &MEMORY + EPS_STORAGE_SCALING 1.0E-1 + MAX_DISK_SPACE 1 + MAX_MEMORY 1 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-6 + SCREEN_ON_INITIAL_P FALSE + &END SCREENING + &END HF &XC_FUNCTIONAL NONE &END XC_FUNCTIONAL - &HF - &SCREENING - EPS_SCHWARZ 1.0E-6 - SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 1 - EPS_STORAGE_SCALING 1.0E-1 - MAX_DISK_SPACE 1 - &END - &END &END XC &END DFT &SUBSYS @@ -42,18 +47,18 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O -4.1351226463 5.6217295343 4.1734819049 - H -3.6794166617 5.9133996620 3.3765746437 - H -4.8659807993 5.0922120122 3.8367105410 - O -1.7983928770 5.3062005829 2.0727136006 - H -1.6607899469 5.2055648779 3.0234478427 - H -0.9276058519 5.1612802270 1.6955450552 - O -2.2646350383 4.0331276465 4.5923016340 - H -3.1433583151 3.6906167747 4.3955272151 - H -2.4411678963 4.7660987493 5.1927846386 - O -4.0009595153 4.1282630654 2.1317813827 - H -3.7707244776 4.7370476195 1.4220619137 - H -3.1779329744 3.6585072483 2.3046406277 + O -4.1351226463 5.6217295343 4.1734819049 + H -3.6794166617 5.9133996620 3.3765746437 + H -4.8659807993 5.0922120122 3.8367105410 + O -1.7983928770 5.3062005829 2.0727136006 + H -1.6607899469 5.2055648779 3.0234478427 + H -0.9276058519 5.1612802270 1.6955450552 + O -2.2646350383 4.0331276465 4.5923016340 + H -3.1433583151 3.6906167747 4.3955272151 + H -2.4411678963 4.7660987493 5.1927846386 + O -4.0009595153 4.1282630654 2.1317813827 + H -3.7707244776 4.7370476195 1.4220619137 + H -3.1779329744 3.6585072483 2.3046406277 &END COORD &KIND H BASIS_SET 6-31Gxx @@ -65,8 +70,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT 4H2O-disk-ram-on-the-fly - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-hfx/4H2O-mix-disk-ram.inp b/tests/QS/regtest-hfx/4H2O-mix-disk-ram.inp index dceeffc435..7c55d95b28 100644 --- a/tests/QS/regtest-hfx/4H2O-mix-disk-ram.inp +++ b/tests/QS/regtest-hfx/4H2O-mix-disk-ram.inp @@ -1,5 +1,10 @@ -#CPQA DEPENDS 4H2O-disk.inp +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT 4H2O-disk-ram + RUN_TYPE ENERGY +&END GLOBAL +#CPQA DEPENDS 4H2O-disk.inp &FORCE_EVAL METHOD Quickstep &DFT @@ -18,23 +23,23 @@ MAX_SCF 5 SCF_GUESS ATOMIC &OT on - PRECONDITIONER FULL_ALL + PRECONDITIONER FULL_ALL &END OT &END SCF &XC + &HF + &MEMORY + EPS_STORAGE_SCALING 1.0E-1 + MAX_DISK_SPACE 25 + MAX_MEMORY 1 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-6 + SCREEN_ON_INITIAL_P FALSE + &END SCREENING + &END HF &XC_FUNCTIONAL NONE &END XC_FUNCTIONAL - &HF - &SCREENING - EPS_SCHWARZ 1.0E-6 - SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 1 - EPS_STORAGE_SCALING 1.0E-1 - MAX_DISK_SPACE 25 - &END - &END &END XC &END DFT &SUBSYS @@ -42,18 +47,18 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O -4.1351226463 5.6217295343 4.1734819049 - H -3.6794166617 5.9133996620 3.3765746437 - H -4.8659807993 5.0922120122 3.8367105410 - O -1.7983928770 5.3062005829 2.0727136006 - H -1.6607899469 5.2055648779 3.0234478427 - H -0.9276058519 5.1612802270 1.6955450552 - O -2.2646350383 4.0331276465 4.5923016340 - H -3.1433583151 3.6906167747 4.3955272151 - H -2.4411678963 4.7660987493 5.1927846386 - O -4.0009595153 4.1282630654 2.1317813827 - H -3.7707244776 4.7370476195 1.4220619137 - H -3.1779329744 3.6585072483 2.3046406277 + O -4.1351226463 5.6217295343 4.1734819049 + H -3.6794166617 5.9133996620 3.3765746437 + H -4.8659807993 5.0922120122 3.8367105410 + O -1.7983928770 5.3062005829 2.0727136006 + H -1.6607899469 5.2055648779 3.0234478427 + H -0.9276058519 5.1612802270 1.6955450552 + O -2.2646350383 4.0331276465 4.5923016340 + H -3.1433583151 3.6906167747 4.3955272151 + H -2.4411678963 4.7660987493 5.1927846386 + O -4.0009595153 4.1282630654 2.1317813827 + H -3.7707244776 4.7370476195 1.4220619137 + H -3.1779329744 3.6585072483 2.3046406277 &END COORD &KIND H BASIS_SET 6-31Gxx @@ -65,8 +70,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT 4H2O-disk-ram - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-hfx/CH-hfx-md-2.inp b/tests/QS/regtest-hfx/CH-hfx-md-2.inp index 0254af1ba0..552c589beb 100644 --- a/tests/QS/regtest-hfx/CH-hfx-md-2.inp +++ b/tests/QS/regtest-hfx/CH-hfx-md-2.inp @@ -1,9 +1,24 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH-hfx-md-2 + # TRACE + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + STEPS 3 + TEMPERATURE 0.1 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 REL_CUTOFF 50 @@ -17,17 +32,17 @@ SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - &SCREENING - EPS_SCHWARZ 1.0E-10 - SCREEN_P_FORCES TRUE - &END - &MEMORY - MAX_MEMORY 10 - &END - &END + &HF + &MEMORY + MAX_MEMORY 10 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-10 + SCREEN_P_FORCES TRUE + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -35,8 +50,8 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - C 0.000000 0.000000 0.1581 - H 0.000000 0.000000 -0.9487 + C 0.000000 0.000000 0.1581 + H 0.000000 0.000000 -0.9487 &END COORD &KIND H BASIS_SET 6-31Gx @@ -48,16 +63,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH-hfx-md-2 -# TRACE - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - TEMPERATURE 0.1 - TIMESTEP 0.5 - STEPS 3 - &END -&END diff --git a/tests/QS/regtest-hfx/CH-hfx-md.inp b/tests/QS/regtest-hfx/CH-hfx-md.inp index 18cb60ab3b..98c9017a6e 100644 --- a/tests/QS/regtest-hfx/CH-hfx-md.inp +++ b/tests/QS/regtest-hfx/CH-hfx-md.inp @@ -1,9 +1,24 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH-hfx-md + # TRACE + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + STEPS 3 + TEMPERATURE 0.1 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 REL_CUTOFF 50 @@ -17,17 +32,17 @@ SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF + &HF + &MEMORY + MAX_MEMORY 10 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-10 SCREEN_P_FORCES FALSE - &END - &MEMORY - MAX_MEMORY 10 - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -35,8 +50,8 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - C 0.000000 0.000000 0.1581 - H 0.000000 0.000000 -0.9487 + C 0.000000 0.000000 0.1581 + H 0.000000 0.000000 -0.9487 &END COORD &KIND H BASIS_SET 6-31Gx @@ -48,16 +63,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH-hfx-md -# TRACE - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - TEMPERATURE 0.1 - TIMESTEP 0.5 - STEPS 3 - &END -&END diff --git a/tests/QS/regtest-hfx/H2-ADMM-full.inp b/tests/QS/regtest-hfx/H2-ADMM-full.inp index 4cfec1d98b..1a82711bb1 100644 --- a/tests/QS/regtest-hfx/H2-ADMM-full.inp +++ b/tests/QS/regtest-hfx/H2-ADMM-full.inp @@ -1,23 +1,29 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2-full + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC NONE + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-08 - MIN_PAIR_LIST_RADIUS -1.0 + METHOD GPW + MIN_PAIR_LIST_RADIUS -1.0 &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD NONE - EXCH_CORRECTION_FUNC NONE - &END &SCF EPS_SCF 1.0E-8 IGNORE_CONVERGENCE_FAILURE @@ -25,22 +31,22 @@ SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF + FRACTION 1.00 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 200 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 200 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 1.00 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -72,8 +78,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2-full - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-hfx/H2-full.inp b/tests/QS/regtest-hfx/H2-full.inp index ef8a65a21b..93567d42de 100644 --- a/tests/QS/regtest-hfx/H2-full.inp +++ b/tests/QS/regtest-hfx/H2-full.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2-full + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -9,9 +15,9 @@ REL_CUTOFF 30 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-08 - MIN_PAIR_LIST_RADIUS -1.0 + METHOD GPW + MIN_PAIR_LIST_RADIUS -1.0 &END QS &SCF EPS_SCF 1.0E-8 @@ -20,22 +26,22 @@ SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF + FRACTION 1.00 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 200 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 200 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - FRACTION 1.00 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -66,8 +72,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2-full - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-hfx/H2-hfx-emd.inp b/tests/QS/regtest-hfx/H2-hfx-emd.inp index 39c36ecc5b..bc334e5887 100644 --- a/tests/QS/regtest-hfx/H2-hfx-emd.inp +++ b/tests/QS/regtest-hfx/H2-hfx-emd.inp @@ -1,20 +1,29 @@ +&GLOBAL + ! RUN_TYPE ENERGY + PRINT_LEVEL LOW + PROJECT H2-hfx-emd + RUN_TYPE EHRENFEST_DYN +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP [au_t] 0.25 + &END MD + &PRINT + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION + &FORCE_EVAL METHOD QUICKSTEP &DFT - &REAL_TIME_PROPAGATION - MAX_ITER 5 - MAT_EXP TAYLOR - EPS_ITER 1.0E-9 - INITIAL_WFN SCF_WFN - &PRINT - &CURRENT - &EACH - MD 1 - &END EACH - STRIDE 3 3 3 - &END CURRENT - &END PRINT - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &MGRID @@ -23,29 +32,43 @@ &QS EPS_DEFAULT 1.0E-10 &END QS + &REAL_TIME_PROPAGATION + EPS_ITER 1.0E-9 + INITIAL_WFN SCF_WFN + MAT_EXP TAYLOR + MAX_ITER 5 + &PRINT + &CURRENT + STRIDE 3 3 3 + &EACH + MD 1 + &END EACH + &END CURRENT + &END PRINT + &END REAL_TIME_PROPAGATION &SCF + EPS_SCF 1.0E-3 MAX_SCF 60 - EPS_SCF 1.0E-3 SCF_GUESS ATOMIC - &OUTER_SCF - EPS_SCF 1.0E-3 - &END &OT ON ROTATION &END OT + &OUTER_SCF + EPS_SCF 1.0E-3 + &END OUTER_SCF &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 2.5 - &END + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL &SCREENING EPS_SCHWARZ 1.0E-14 - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -53,17 +76,17 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - H 6.000000 4.5000000 6.000000 - H 6.000000 1.5000000 6.000000 + H 6.000000 4.5000000 6.000000 + H 6.000000 1.5000000 6.000000 &END COORD &KIND H BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND HX + BASIS_SET DZVP-GTH-PBE ELEMENT H GHOST T - BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND O @@ -72,24 +95,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2-hfx-emd - RUN_TYPE EHRENFEST_DYN -! RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP [au_t] 0.25 - TEMPERATURE 300.0 - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/QS/regtest-hfx/H2-hfx-rtp.inp b/tests/QS/regtest-hfx/H2-hfx-rtp.inp index fde774efcd..77c0b63bc1 100644 --- a/tests/QS/regtest-hfx/H2-hfx-rtp.inp +++ b/tests/QS/regtest-hfx/H2-hfx-rtp.inp @@ -1,12 +1,29 @@ +&GLOBAL + ! RUN_TYPE ENERGY + PRINT_LEVEL LOW + PROJECT H2-hfx-rtp + RUN_TYPE RT_PROPAGATION +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP [au_t] 0.25 + &END MD + &PRINT + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION + &FORCE_EVAL METHOD QUICKSTEP &DFT - &REAL_TIME_PROPAGATION - MAX_ITER 5 - MAT_EXP TAYLOR - EPS_ITER 1.0E-9 - INITIAL_WFN SCF_WFN - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &MGRID @@ -15,29 +32,35 @@ &QS EPS_DEFAULT 1.0E-10 &END QS + &REAL_TIME_PROPAGATION + EPS_ITER 1.0E-9 + INITIAL_WFN SCF_WFN + MAT_EXP TAYLOR + MAX_ITER 5 + &END REAL_TIME_PROPAGATION &SCF + EPS_SCF 1.0E-3 MAX_SCF 60 - EPS_SCF 1.0E-3 SCF_GUESS ATOMIC - &OUTER_SCF - EPS_SCF 1.0E-3 - &END &OT ON ROTATION &END OT + &OUTER_SCF + EPS_SCF 1.0E-3 + &END OUTER_SCF &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 2.5 - &END + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL &SCREENING EPS_SCHWARZ 1.0E-14 - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -45,17 +68,17 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - H 6.000000 4.5000000 6.000000 - H 6.000000 1.5000000 6.000000 + H 6.000000 4.5000000 6.000000 + H 6.000000 1.5000000 6.000000 &END COORD &KIND H BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND HX + BASIS_SET DZVP-GTH-PBE ELEMENT H GHOST T - BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND O @@ -64,24 +87,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2-hfx-rtp - RUN_TYPE RT_PROPAGATION -! RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP [au_t] 0.25 - TEMPERATURE 300.0 - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/QS/regtest-hfx/H2O-hfx-1.inp b/tests/QS/regtest-hfx/H2O-hfx-1.inp index dd6f8b4bf0..787aaac7b0 100644 --- a/tests/QS/regtest-hfx/H2O-hfx-1.inp +++ b/tests/QS/regtest-hfx/H2O-hfx-1.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-hfx-1 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -7,13 +12,13 @@ CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GAPW - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + METHOD GAPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE @@ -21,16 +26,16 @@ SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF + &MEMORY + MAX_MEMORY 10 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-10 - &END - &MEMORY - MAX_MEMORY 10 - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -39,9 +44,9 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET 6-31Gxx @@ -53,7 +58,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-hfx-1 - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-hfx/H2O-hfx-2.inp b/tests/QS/regtest-hfx/H2O-hfx-2.inp index adeaa747f8..872d9bc54a 100644 --- a/tests/QS/regtest-hfx/H2O-hfx-2.inp +++ b/tests/QS/regtest-hfx/H2O-hfx-2.inp @@ -1,20 +1,25 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-hfx-2 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - LSD BASIS_SET_FILE_NAME EMSL_BASIS_SETS + LSD POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GAPW - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + METHOD GAPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE @@ -22,16 +27,16 @@ SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF + &MEMORY + MAX_MEMORY 10 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-10 - &END - &MEMORY - MAX_MEMORY 10 - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -40,9 +45,9 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET 6-31Gxx @@ -54,7 +59,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-hfx-2 - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-hfx/H2O-hfx-3.inp b/tests/QS/regtest-hfx/H2O-hfx-3.inp index ddf61d5546..4fb22847cf 100644 --- a/tests/QS/regtest-hfx/H2O-hfx-3.inp +++ b/tests/QS/regtest-hfx/H2O-hfx-3.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-hfx-3 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -7,13 +12,13 @@ CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GAPW - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + METHOD GAPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE @@ -21,19 +26,19 @@ SCF_GUESS ATOMIC &OT PRECONDITIONER FULL_ALL - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF + &MEMORY + MAX_MEMORY 10 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-10 - &END - &MEMORY - MAX_MEMORY 10 - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -42,9 +47,9 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET 6-31Gxx @@ -56,7 +61,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-hfx-3 - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-hfx/H2O-hfx-atprop.inp b/tests/QS/regtest-hfx/H2O-hfx-atprop.inp index 141e6fdb3e..e9c9d21815 100644 --- a/tests/QS/regtest-hfx/H2O-hfx-atprop.inp +++ b/tests/QS/regtest-hfx/H2O-hfx-atprop.inp @@ -1,10 +1,11 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-hfx-1 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &ATOMIC - ENERGY - &END ATOMIC - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL @@ -12,40 +13,45 @@ CUTOFF 300 REL_CUTOFF 50 &END MGRID - &QS - METHOD GPW - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC MAX_SCF 50 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF + &MEMORY + MAX_MEMORY 10 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-10 - &END - &MEMORY - MAX_MEMORY 10 - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT + &PROPERTIES + &ATOMIC + ENERGY + &END ATOMIC + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -57,8 +63,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-hfx-1 - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-hfx/H2O-hfx-emd-ngs.inp b/tests/QS/regtest-hfx/H2O-hfx-emd-ngs.inp index 5d567055d6..7107ab20b6 100644 --- a/tests/QS/regtest-hfx/H2O-hfx-emd-ngs.inp +++ b/tests/QS/regtest-hfx/H2O-hfx-emd-ngs.inp @@ -1,15 +1,21 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-hybrid-EMD-ngs + RUN_TYPE EHRENFEST_DYN +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP [au_t] 0.1 + &END MD +&END MOTION &FORCE_EVAL METHOD QUICKSTEP &DFT - &REAL_TIME_PROPAGATION - MAX_ITER 10 - MAT_EXP ARNOLDI - PROPAGATOR ETRS - EXP_ACCURACY 1.0E-11 - EPS_ITER 1.0E-9 - INITIAL_WFN SCF_WFN - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &MGRID @@ -18,39 +24,47 @@ &QS EPS_DEFAULT 1.0E-10 &END QS + &REAL_TIME_PROPAGATION + EPS_ITER 1.0E-9 + EXP_ACCURACY 1.0E-11 + INITIAL_WFN SCF_WFN + MAT_EXP ARNOLDI + MAX_ITER 10 + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 2 SCF_GUESS ATOMIC - &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 1 - &END &OT ON ROTATION &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 1 + &END OUTER_SCF &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 50 + TREAT_FORCES_IN_CORE TRUE + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-10 EPS_SCHWARZ_FORCES 1.0E-10 SCREEN_ON_INITIAL_P FALSE - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - T_C_G_DATA t_c_g.dat - &END - &MEMORY - MAX_MEMORY 50 - EPS_STORAGE_SCALING 0.1 - TREAT_FORCES_IN_CORE TRUE - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -58,9 +72,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PBE @@ -72,16 +86,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-hybrid-EMD-ngs - RUN_TYPE EHRENFEST_DYN - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP [au_t] 0.1 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-hfx/H2O-hfx-emd-restart.inp b/tests/QS/regtest-hfx/H2O-hfx-emd-restart.inp index cf032b5b66..b2dae6a772 100644 --- a/tests/QS/regtest-hfx/H2O-hfx-emd-restart.inp +++ b/tests/QS/regtest-hfx/H2O-hfx-emd-restart.inp @@ -1,16 +1,22 @@ -#CPQA DEPENDS H2O-hfx-emd.inp +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-hybrid-EMD-restart + RUN_TYPE EHRENFEST_DYN +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP [au_t] 0.25 + &END MD +&END MOTION + +#CPQA DEPENDS H2O-hfx-emd.inp &FORCE_EVAL METHOD QUICKSTEP &DFT - &REAL_TIME_PROPAGATION - MAX_ITER 7 - MAT_EXP ARNOLDI - PROPAGATOR ETRS - EXP_ACCURACY 1.0E-11 - EPS_ITER 1.0E-9 - INITIAL_WFN SCF_WFN - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME ./H2O-hybrid-EMD-RESTART.wfn @@ -20,38 +26,46 @@ &QS EPS_DEFAULT 1.0E-10 &END QS + &REAL_TIME_PROPAGATION + EPS_ITER 1.0E-9 + EXP_ACCURACY 1.0E-11 + INITIAL_WFN SCF_WFN + MAT_EXP ARNOLDI + MAX_ITER 7 + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &SCF - MAX_SCF 20 EPS_SCF 1.0E-6 + MAX_SCF 20 SCF_GUESS RESTART - &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 10 - &END &OT ON ROTATION &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 50 + TREAT_FORCES_IN_CORE TRUE + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-10 EPS_SCHWARZ_FORCES 1.0E-10 SCREEN_ON_INITIAL_P TRUE - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - T_C_G_DATA t_c_g.dat - &END - &MEMORY - MAX_MEMORY 50 - EPS_STORAGE_SCALING 0.1 - TREAT_FORCES_IN_CORE TRUE - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -59,9 +73,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PBE @@ -73,16 +87,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-hybrid-EMD-restart - RUN_TYPE EHRENFEST_DYN - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP [au_t] 0.25 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-hfx/H2O-hfx-emd.inp b/tests/QS/regtest-hfx/H2O-hfx-emd.inp index 3179a17b85..f6660f2e9a 100644 --- a/tests/QS/regtest-hfx/H2O-hfx-emd.inp +++ b/tests/QS/regtest-hfx/H2O-hfx-emd.inp @@ -1,15 +1,21 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-hybrid-EMD + RUN_TYPE EHRENFEST_DYN +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP [au_t] 0.25 + &END MD +&END MOTION &FORCE_EVAL METHOD QUICKSTEP &DFT - &REAL_TIME_PROPAGATION - MAX_ITER 7 - MAT_EXP ARNOLDI - PROPAGATOR ETRS - EXP_ACCURACY 1.0E-11 - EPS_ITER 1.0E-9 - INITIAL_WFN SCF_WFN - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &MGRID @@ -18,38 +24,46 @@ &QS EPS_DEFAULT 1.0E-10 &END QS + &REAL_TIME_PROPAGATION + EPS_ITER 1.0E-9 + EXP_ACCURACY 1.0E-11 + INITIAL_WFN SCF_WFN + MAT_EXP ARNOLDI + MAX_ITER 7 + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &SCF - MAX_SCF 20 EPS_SCF 1.0E-6 + MAX_SCF 20 SCF_GUESS ATOMIC - &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 10 - &END &OT ON ROTATION &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 50 + TREAT_FORCES_IN_CORE TRUE + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-10 EPS_SCHWARZ_FORCES 1.0E-10 SCREEN_ON_INITIAL_P FALSE - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - T_C_G_DATA t_c_g.dat - &END - &MEMORY - MAX_MEMORY 50 - EPS_STORAGE_SCALING 0.1 - TREAT_FORCES_IN_CORE TRUE - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -57,9 +71,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PBE @@ -71,16 +85,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-hybrid-EMD - RUN_TYPE EHRENFEST_DYN - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP [au_t] 0.25 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-hfx/H2O-hfx-ls-emd-bch.inp b/tests/QS/regtest-hfx/H2O-hfx-ls-emd-bch.inp index 6feaad07af..382f26e035 100644 --- a/tests/QS/regtest-hfx/H2O-hfx-ls-emd-bch.inp +++ b/tests/QS/regtest-hfx/H2O-hfx-ls-emd-bch.inp @@ -1,18 +1,29 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-hybrid-ls-EMD + RUN_TYPE EHRENFEST_DYN +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP [au_t] 0.25 + &END MD +&END MOTION &FORCE_EVAL METHOD QUICKSTEP &DFT - &REAL_TIME_PROPAGATION - MAX_ITER 7 - MAT_EXP BCH - PROPAGATOR ETRS - EXP_ACCURACY 1.0E-11 - EPS_ITER 1.0E-9 - INITIAL_WFN SCF_WFN - DENSITY_PROPAGATION .TRUE. - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL + &LS_SCF + EPS_FILTER 1.0E-10 + EPS_LANCZOS 1.0E-8 + MAX_ITER_LANCZOS 30 + SIGN_SQRT_ORDER 3 + &END LS_SCF &MGRID CUTOFF 100 &END MGRID @@ -20,32 +31,35 @@ EPS_DEFAULT 1.0E-10 LS_SCF &END QS - &LS_SCF - EPS_FILTER 1.0E-10 - EPS_LANCZOS 1.0E-8 - MAX_ITER_LANCZOS 30 - SIGN_SQRT_ORDER 3 - &END LS_SCF + &REAL_TIME_PROPAGATION + DENSITY_PROPAGATION .TRUE. + EPS_ITER 1.0E-9 + EXP_ACCURACY 1.0E-11 + INITIAL_WFN SCF_WFN + MAT_EXP BCH + MAX_ITER 7 + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 50 + TREAT_FORCES_IN_CORE TRUE + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-10 EPS_SCHWARZ_FORCES 1.0E-10 SCREEN_ON_INITIAL_P FALSE - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - T_C_G_DATA t_c_g.dat - &END - &MEMORY - MAX_MEMORY 50 - EPS_STORAGE_SCALING 0.1 - TREAT_FORCES_IN_CORE TRUE - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -53,9 +67,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZV-GTH-PBE @@ -67,16 +81,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-hybrid-ls-EMD - RUN_TYPE EHRENFEST_DYN - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP [au_t] 0.25 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-hfx/H2O-hfx-ls-emd-ngs.inp b/tests/QS/regtest-hfx/H2O-hfx-ls-emd-ngs.inp index 66c94639ed..9e988bc332 100644 --- a/tests/QS/regtest-hfx/H2O-hfx-ls-emd-ngs.inp +++ b/tests/QS/regtest-hfx/H2O-hfx-ls-emd-ngs.inp @@ -1,63 +1,77 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-hybrid-ls-EMD-ngs + RUN_TYPE EHRENFEST_DYN +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 3 + TEMPERATURE 500.0 + TIMESTEP [au_t] 0.25 + &END MD +&END MOTION &FORCE_EVAL METHOD QUICKSTEP &DFT - &REAL_TIME_PROPAGATION - MAX_ITER 15 - MAT_EXP BCH - PROPAGATOR ETRS - EXP_ACCURACY 1.0E-11 - EPS_ITER 1.0E-9 - INITIAL_WFN SCF_WFN - DENSITY_PROPAGATION .TRUE. - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 100 - &END MGRID - &QS - EPS_DEFAULT 1.0E-10 - &END QS - &SCF - EPS_SCF 1.0E-6 - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 2 - SCF_GUESS ATOMIC - &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 1 - &END - &OT ON - ROTATION - &END OT - &END SCF &LS_SCF EPS_FILTER 1.0E-10 EPS_LANCZOS 1.0E-8 MAX_ITER_LANCZOS 30 SIGN_SQRT_ORDER 3 &END LS_SCF + &MGRID + CUTOFF 100 + &END MGRID + &QS + EPS_DEFAULT 1.0E-10 + &END QS + &REAL_TIME_PROPAGATION + DENSITY_PROPAGATION .TRUE. + EPS_ITER 1.0E-9 + EXP_ACCURACY 1.0E-11 + INITIAL_WFN SCF_WFN + MAT_EXP BCH + MAX_ITER 15 + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION + &SCF + EPS_SCF 1.0E-6 + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 2 + SCF_GUESS ATOMIC + &OT ON + ROTATION + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 1 + &END OUTER_SCF + &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 50 + TREAT_FORCES_IN_CORE TRUE + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-10 EPS_SCHWARZ_FORCES 1.0E-10 SCREEN_ON_INITIAL_P FALSE - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - T_C_G_DATA t_c_g.dat - &END - &MEMORY - MAX_MEMORY 50 - EPS_STORAGE_SCALING 0.1 - TREAT_FORCES_IN_CORE TRUE - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -65,9 +79,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZV-GTH-PBE @@ -79,16 +93,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-hybrid-ls-EMD-ngs - RUN_TYPE EHRENFEST_DYN - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 3 - TIMESTEP [au_t] 0.25 - TEMPERATURE 500.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-hfx/H2O-hfx-ls-emd.inp b/tests/QS/regtest-hfx/H2O-hfx-ls-emd.inp index 6b277316db..73c1604b4a 100644 --- a/tests/QS/regtest-hfx/H2O-hfx-ls-emd.inp +++ b/tests/QS/regtest-hfx/H2O-hfx-ls-emd.inp @@ -1,62 +1,76 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-hybrid-ls-EMD + RUN_TYPE EHRENFEST_DYN +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP [au_t] 0.25 + &END MD +&END MOTION &FORCE_EVAL METHOD QUICKSTEP &DFT - &REAL_TIME_PROPAGATION - MAX_ITER 7 - MAT_EXP TAYLOR - PROPAGATOR ETRS - EXP_ACCURACY 1.0E-11 - EPS_ITER 1.0E-9 - INITIAL_WFN SCF_WFN - DENSITY_PROPAGATION .TRUE. - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 100 - &END MGRID - &QS - EPS_DEFAULT 1.0E-10 - &END QS - &SCF - MAX_SCF 20 - EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 10 - &END - &OT ON - ROTATION - &END OT - &END SCF &LS_SCF EPS_FILTER 1.0E-10 EPS_LANCZOS 1.0E-8 MAX_ITER_LANCZOS 30 SIGN_SQRT_ORDER 3 &END LS_SCF + &MGRID + CUTOFF 100 + &END MGRID + &QS + EPS_DEFAULT 1.0E-10 + &END QS + &REAL_TIME_PROPAGATION + DENSITY_PROPAGATION .TRUE. + EPS_ITER 1.0E-9 + EXP_ACCURACY 1.0E-11 + INITIAL_WFN SCF_WFN + MAT_EXP TAYLOR + MAX_ITER 7 + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 20 + SCF_GUESS ATOMIC + &OT ON + ROTATION + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF + &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 50 + TREAT_FORCES_IN_CORE TRUE + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-10 EPS_SCHWARZ_FORCES 1.0E-10 SCREEN_ON_INITIAL_P FALSE - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - T_C_G_DATA t_c_g.dat - &END - &MEMORY - MAX_MEMORY 50 - EPS_STORAGE_SCALING 0.1 - TREAT_FORCES_IN_CORE TRUE - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -64,9 +78,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZV-GTH-PBE @@ -78,16 +92,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-hybrid-ls-EMD - RUN_TYPE EHRENFEST_DYN - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP [au_t] 0.25 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-hfx/H2O-hfx-ls-rtp-bch.inp b/tests/QS/regtest-hfx/H2O-hfx-ls-rtp-bch.inp index 37cb415dea..a11eb3ab52 100644 --- a/tests/QS/regtest-hfx/H2O-hfx-ls-rtp-bch.inp +++ b/tests/QS/regtest-hfx/H2O-hfx-ls-rtp-bch.inp @@ -1,62 +1,76 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-hybrid-ls-RTP-bch + RUN_TYPE RT_PROPAGATION +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP [au_t] 0.25 + &END MD +&END MOTION &FORCE_EVAL METHOD QUICKSTEP &DFT - &REAL_TIME_PROPAGATION - MAX_ITER 7 - MAT_EXP BCH - PROPAGATOR ETRS - EXP_ACCURACY 1.0E-11 - EPS_ITER 1.0E-9 - INITIAL_WFN SCF_WFN - DENSITY_PROPAGATION .TRUE. - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 100 - &END MGRID - &QS - EPS_DEFAULT 1.0E-10 - &END QS - &SCF - MAX_SCF 20 - EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 10 - &END - &OT ON - ROTATION - &END OT - &END SCF &LS_SCF EPS_FILTER 1.0E-10 EPS_LANCZOS 1.0E-8 MAX_ITER_LANCZOS 30 SIGN_SQRT_ORDER 3 &END LS_SCF + &MGRID + CUTOFF 100 + &END MGRID + &QS + EPS_DEFAULT 1.0E-10 + &END QS + &REAL_TIME_PROPAGATION + DENSITY_PROPAGATION .TRUE. + EPS_ITER 1.0E-9 + EXP_ACCURACY 1.0E-11 + INITIAL_WFN SCF_WFN + MAT_EXP BCH + MAX_ITER 7 + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 20 + SCF_GUESS ATOMIC + &OT ON + ROTATION + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF + &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 50 + TREAT_FORCES_IN_CORE TRUE + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-10 EPS_SCHWARZ_FORCES 1.0E-10 SCREEN_ON_INITIAL_P FALSE - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - T_C_G_DATA t_c_g.dat - &END - &MEMORY - MAX_MEMORY 50 - EPS_STORAGE_SCALING 0.1 - TREAT_FORCES_IN_CORE TRUE - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -64,9 +78,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZV-GTH-PBE @@ -78,16 +92,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-hybrid-ls-RTP-bch - RUN_TYPE RT_PROPAGATION - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP [au_t] 0.25 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-hfx/H2O-hfx-ls-rtp.inp b/tests/QS/regtest-hfx/H2O-hfx-ls-rtp.inp index 96f0ff2cff..306c26c954 100644 --- a/tests/QS/regtest-hfx/H2O-hfx-ls-rtp.inp +++ b/tests/QS/regtest-hfx/H2O-hfx-ls-rtp.inp @@ -1,62 +1,76 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-hybrid-ls-RTP + RUN_TYPE RT_PROPAGATION +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP [au_t] 0.25 + &END MD +&END MOTION &FORCE_EVAL METHOD QUICKSTEP &DFT - &REAL_TIME_PROPAGATION - MAX_ITER 7 - MAT_EXP TAYLOR - PROPAGATOR ETRS - EXP_ACCURACY 1.0E-11 - EPS_ITER 1.0E-9 - INITIAL_WFN SCF_WFN - DENSITY_PROPAGATION .TRUE. - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 100 - &END MGRID - &QS - EPS_DEFAULT 1.0E-10 - &END QS - &SCF - MAX_SCF 20 - EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 10 - &END - &OT ON - ROTATION - &END OT - &END SCF &LS_SCF EPS_FILTER 1.0E-10 EPS_LANCZOS 1.0E-8 MAX_ITER_LANCZOS 30 SIGN_SQRT_ORDER 3 &END LS_SCF + &MGRID + CUTOFF 100 + &END MGRID + &QS + EPS_DEFAULT 1.0E-10 + &END QS + &REAL_TIME_PROPAGATION + DENSITY_PROPAGATION .TRUE. + EPS_ITER 1.0E-9 + EXP_ACCURACY 1.0E-11 + INITIAL_WFN SCF_WFN + MAT_EXP TAYLOR + MAX_ITER 7 + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 20 + SCF_GUESS ATOMIC + &OT ON + ROTATION + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF + &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 50 + TREAT_FORCES_IN_CORE TRUE + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-10 EPS_SCHWARZ_FORCES 1.0E-10 SCREEN_ON_INITIAL_P FALSE - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - T_C_G_DATA t_c_g.dat - &END - &MEMORY - MAX_MEMORY 50 - EPS_STORAGE_SCALING 0.1 - TREAT_FORCES_IN_CORE TRUE - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -64,9 +78,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZV-GTH-PBE @@ -78,16 +92,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-hybrid-ls-RTP - RUN_TYPE RT_PROPAGATION - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP [au_t] 0.25 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-hfx/H2O_pw.inp b/tests/QS/regtest-hfx/H2O_pw.inp index 6379ab8036..ab9c914fee 100644 --- a/tests/QS/regtest-hfx/H2O_pw.inp +++ b/tests/QS/regtest-hfx/H2O_pw.inp @@ -1,3 +1,10 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O_pw + RUN_TYPE ENERGY + WALLTIME 84500 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -6,34 +13,34 @@ &MGRID CUTOFF 200 &END MGRID + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON &QS EPS_DEFAULT 1.0E-10 METHOD GPW &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END &SCF EPS_SCF 1.0E-7 IGNORE_CONVERGENCE_FAILURE MAX_SCF 3 SCF_GUESS RANDOM &OT - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF + # &PERIODIC + # NUMBER_OF_SHELLS 0 + # &END + PW_HFX &SCREENING EPS_SCHWARZ 1.0E-7 - &END -# &PERIODIC -# NUMBER_OF_SHELLS 0 -# &END - PW_HFX - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -41,24 +48,18 @@ ABC 8 8 8 PERIODIC NONE &END CELL - &COORD - O -3.4962883 2.233242 -3.0432692 - H -3.9611244 2.2596521 -3.9482603 - H -3.9524803 1.5951881 -2.4542542 - &END COORD - &KIND H - BASIS_SET SZV-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET SZV-GTH - POTENTIAL GTH-PBE-q6 - &END KIND + &COORD + O -3.4962883 2.233242 -3.0432692 + H -3.9611244 2.2596521 -3.9482603 + H -3.9524803 1.5951881 -2.4542542 + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PBE-q6 + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_pw - WALLTIME 84500 - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-hfx/H2O_pw_a.inp b/tests/QS/regtest-hfx/H2O_pw_a.inp index 5c95decbde..74c5c0e50c 100644 --- a/tests/QS/regtest-hfx/H2O_pw_a.inp +++ b/tests/QS/regtest-hfx/H2O_pw_a.inp @@ -1,3 +1,10 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O_pw + RUN_TYPE ENERGY + WALLTIME 84500 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -16,22 +23,22 @@ MAX_SCF 3 SCF_GUESS ATOMIC &OT - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF + PW_HFX + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 4.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL &SCREENING EPS_SCHWARZ 1.0E-7 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 4.0 - T_C_G_DATA t_c_g.dat - &END - PW_HFX - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -39,24 +46,18 @@ ABC 8 8 8 PERIODIC NONE &END CELL - &COORD - O -3.4962883 2.233242 -3.0432692 - H -3.9611244 2.2596521 -3.9482603 - H -3.9524803 1.5951881 -2.4542542 - &END COORD - &KIND H - BASIS_SET SZV-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET SZV-GTH - POTENTIAL GTH-PBE-q6 - &END KIND + &COORD + O -3.4962883 2.233242 -3.0432692 + H -3.9611244 2.2596521 -3.9482603 + H -3.9524803 1.5951881 -2.4542542 + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PBE-q6 + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_pw - WALLTIME 84500 - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-hfx/H2O_pw_b.inp b/tests/QS/regtest-hfx/H2O_pw_b.inp index 53135c9052..7de135c090 100644 --- a/tests/QS/regtest-hfx/H2O_pw_b.inp +++ b/tests/QS/regtest-hfx/H2O_pw_b.inp @@ -1,3 +1,10 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O_pw + RUN_TYPE ENERGY + WALLTIME 84500 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -16,45 +23,39 @@ MAX_SCF 3 SCF_GUESS ATOMIC &OT - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF + PW_HFX + &INTERACTION_POTENTIAL + OMEGA 0.5 + POTENTIAL_TYPE SHORTRANGE + &END INTERACTION_POTENTIAL &SCREENING EPS_SCHWARZ 1.0E-7 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE SHORTRANGE - OMEGA 0.5 - &END - PW_HFX - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC 8 8 8 + ABC 8 8 8 &END CELL - &COORD - O -3.4962883 2.233242 -3.0432692 - H -3.9611244 2.2596521 -3.9482603 - H -3.9524803 1.5951881 -2.4542542 - &END COORD - &KIND H - BASIS_SET SZV-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET SZV-GTH - POTENTIAL GTH-PBE-q6 - &END KIND + &COORD + O -3.4962883 2.233242 -3.0432692 + H -3.9611244 2.2596521 -3.9482603 + H -3.9524803 1.5951881 -2.4542542 + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PBE-q6 + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_pw - WALLTIME 84500 - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-hirshfeld/hlsd_1.inp b/tests/QS/regtest-hirshfeld/hlsd_1.inp index dabf428b23..f50baffec4 100644 --- a/tests/QS/regtest-hirshfeld/hlsd_1.inp +++ b/tests/QS/regtest-hirshfeld/hlsd_1.inp @@ -1,13 +1,26 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Htest + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL - LSD CHARGE 1 + LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID + &PRINT + &HIRSHFELD + REFERENCE_CHARGE ATOMIC + SELF_CONSISTENT F + SHAPE_FUNCTION GAUSSIAN + &END HIRSHFELD + &END PRINT &QS EPS_DEFAULT 1.0E-8 &END QS @@ -19,22 +32,15 @@ &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &PRINT - &HIRSHFELD - REFERENCE_CHARGE ATOMIC - SHAPE_FUNCTION GAUSSIAN - SELF_CONSISTENT F - &END - &END PRINT &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -46,8 +52,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Htest - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-hirshfeld/hlsd_2.inp b/tests/QS/regtest-hirshfeld/hlsd_2.inp index 54e65f857d..4ab644129c 100644 --- a/tests/QS/regtest-hirshfeld/hlsd_2.inp +++ b/tests/QS/regtest-hirshfeld/hlsd_2.inp @@ -1,13 +1,26 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Htest + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL - LSD CHARGE 1 + LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID + &PRINT + &HIRSHFELD + REFERENCE_CHARGE ATOMIC + SELF_CONSISTENT T + SHAPE_FUNCTION DENSITY + &END HIRSHFELD + &END PRINT &QS EPS_DEFAULT 1.0E-8 &END QS @@ -19,22 +32,15 @@ &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &PRINT - &HIRSHFELD - REFERENCE_CHARGE ATOMIC - SHAPE_FUNCTION DENSITY - SELF_CONSISTENT T - &END - &END PRINT &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -46,8 +52,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Htest - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-hirshfeld/hlsd_3.inp b/tests/QS/regtest-hirshfeld/hlsd_3.inp index 63f0f9cd5c..6b92e8758b 100644 --- a/tests/QS/regtest-hirshfeld/hlsd_3.inp +++ b/tests/QS/regtest-hirshfeld/hlsd_3.inp @@ -1,13 +1,26 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Htest + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL - LSD CHARGE 1 + LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID + &PRINT + &HIRSHFELD + REFERENCE_CHARGE MULLIKEN + SELF_CONSISTENT F + SHAPE_FUNCTION GAUSSIAN + &END HIRSHFELD + &END PRINT &QS EPS_DEFAULT 1.0E-8 &END QS @@ -19,22 +32,15 @@ &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &PRINT - &HIRSHFELD - REFERENCE_CHARGE MULLIKEN - SHAPE_FUNCTION GAUSSIAN - SELF_CONSISTENT F - &END - &END PRINT &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -46,8 +52,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Htest - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-hirshfeld/hlsd_4.inp b/tests/QS/regtest-hirshfeld/hlsd_4.inp index be3095c32e..074645ae13 100644 --- a/tests/QS/regtest-hirshfeld/hlsd_4.inp +++ b/tests/QS/regtest-hirshfeld/hlsd_4.inp @@ -1,13 +1,26 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Htest + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL - LSD CHARGE 1 + LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID + &PRINT + &HIRSHFELD + REFERENCE_CHARGE MULLIKEN + SELF_CONSISTENT T + SHAPE_FUNCTION GAUSSIAN + &END HIRSHFELD + &END PRINT &QS EPS_DEFAULT 1.0E-8 &END QS @@ -19,22 +32,15 @@ &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &PRINT - &HIRSHFELD - REFERENCE_CHARGE MULLIKEN - SHAPE_FUNCTION GAUSSIAN - SELF_CONSISTENT T - &END - &END PRINT &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -46,8 +52,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Htest - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-hirshfeld/hlsd_5.inp b/tests/QS/regtest-hirshfeld/hlsd_5.inp index c4ee405639..c12db1847b 100644 --- a/tests/QS/regtest-hirshfeld/hlsd_5.inp +++ b/tests/QS/regtest-hirshfeld/hlsd_5.inp @@ -1,13 +1,26 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Htest + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL - LSD CHARGE 1 + LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID + &PRINT + &HIRSHFELD + REFERENCE_CHARGE MULLIKEN + SELF_CONSISTENT T + SHAPE_FUNCTION DENSITY + &END HIRSHFELD + &END PRINT &QS EPS_DEFAULT 1.0E-8 &END QS @@ -19,22 +32,15 @@ &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &PRINT - &HIRSHFELD - REFERENCE_CHARGE MULLIKEN - SHAPE_FUNCTION DENSITY - SELF_CONSISTENT T - &END - &END PRINT &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -46,8 +52,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Htest - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-hirshfeld/hlsd_6.inp b/tests/QS/regtest-hirshfeld/hlsd_6.inp index 0848a98dcc..756bbcb137 100644 --- a/tests/QS/regtest-hirshfeld/hlsd_6.inp +++ b/tests/QS/regtest-hirshfeld/hlsd_6.inp @@ -1,16 +1,29 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Htest + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL - LSD CHARGE 1 + LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID + &PRINT + &HIRSHFELD + REFERENCE_CHARGE ATOMIC + SELF_CONSISTENT F + SHAPE_FUNCTION GAUSSIAN + &END HIRSHFELD + &END PRINT &QS - METHOD GAPW EPS_DEFAULT 1.0E-8 + METHOD GAPW &END QS &SCF EPS_SCF 1.0E-4 @@ -20,22 +33,15 @@ &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &PRINT - &HIRSHFELD - REFERENCE_CHARGE ATOMIC - SHAPE_FUNCTION GAUSSIAN - SELF_CONSISTENT F - &END - &END PRINT &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -47,8 +53,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Htest - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-hirshfeld/hlsd_7.inp b/tests/QS/regtest-hirshfeld/hlsd_7.inp index 2d74a76c9e..a72c1008f0 100644 --- a/tests/QS/regtest-hirshfeld/hlsd_7.inp +++ b/tests/QS/regtest-hirshfeld/hlsd_7.inp @@ -1,16 +1,29 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Htest + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL - LSD CHARGE 1 + LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID + &PRINT + &HIRSHFELD + REFERENCE_CHARGE ATOMIC + SELF_CONSISTENT T + SHAPE_FUNCTION GAUSSIAN + &END HIRSHFELD + &END PRINT &QS - METHOD GAPW EPS_DEFAULT 1.0E-8 + METHOD GAPW &END QS &SCF EPS_SCF 1.0E-4 @@ -20,22 +33,15 @@ &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &PRINT - &HIRSHFELD - REFERENCE_CHARGE ATOMIC - SHAPE_FUNCTION GAUSSIAN - SELF_CONSISTENT T - &END - &END PRINT &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -47,8 +53,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Htest - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-hirshfeld/hlsd_8.inp b/tests/QS/regtest-hirshfeld/hlsd_8.inp index a1216f802a..68809fd8f8 100644 --- a/tests/QS/regtest-hirshfeld/hlsd_8.inp +++ b/tests/QS/regtest-hirshfeld/hlsd_8.inp @@ -1,16 +1,29 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Htest + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL - LSD CHARGE 1 + LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID + &PRINT + &HIRSHFELD + REFERENCE_CHARGE ATOMIC + SELF_CONSISTENT T + SHAPE_FUNCTION DENSITY + &END HIRSHFELD + &END PRINT &QS - METHOD GAPW EPS_DEFAULT 1.0E-8 + METHOD GAPW &END QS &SCF EPS_SCF 1.0E-4 @@ -20,22 +33,15 @@ &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &PRINT - &HIRSHFELD - REFERENCE_CHARGE ATOMIC - SHAPE_FUNCTION DENSITY - SELF_CONSISTENT T - &END - &END PRINT &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -47,8 +53,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Htest - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-hirshfeld/hlsd_9.inp b/tests/QS/regtest-hirshfeld/hlsd_9.inp index 68a2fed89c..5bb4b39007 100644 --- a/tests/QS/regtest-hirshfeld/hlsd_9.inp +++ b/tests/QS/regtest-hirshfeld/hlsd_9.inp @@ -1,16 +1,29 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Htest + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL - LSD CHARGE 1 + LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID + &PRINT + &HIRSHFELD + REFERENCE_CHARGE MULLIKEN + SELF_CONSISTENT T + SHAPE_FUNCTION DENSITY + &END HIRSHFELD + &END PRINT &QS - METHOD GAPW EPS_DEFAULT 1.0E-8 + METHOD GAPW &END QS &SCF EPS_SCF 1.0E-4 @@ -20,22 +33,15 @@ &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &PRINT - &HIRSHFELD - REFERENCE_CHARGE MULLIKEN - SHAPE_FUNCTION DENSITY - SELF_CONSISTENT T - &END - &END PRINT &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -47,8 +53,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Htest - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-hirshfeld/htest_1.inp b/tests/QS/regtest-hirshfeld/htest_1.inp index 870dc238fa..0fce204996 100644 --- a/tests/QS/regtest-hirshfeld/htest_1.inp +++ b/tests/QS/regtest-hirshfeld/htest_1.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Htest + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -6,6 +12,13 @@ &MGRID CUTOFF 100 &END MGRID + &PRINT + &HIRSHFELD + REFERENCE_CHARGE ATOMIC + SELF_CONSISTENT F + SHAPE_FUNCTION GAUSSIAN + &END HIRSHFELD + &END PRINT &QS EPS_DEFAULT 1.0E-8 &END QS @@ -17,22 +30,15 @@ &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &PRINT - &HIRSHFELD - REFERENCE_CHARGE ATOMIC - SHAPE_FUNCTION GAUSSIAN - SELF_CONSISTENT F - &END - &END PRINT &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -44,8 +50,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Htest - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-hirshfeld/htest_2.inp b/tests/QS/regtest-hirshfeld/htest_2.inp index 791c6bed1f..328cd3311b 100644 --- a/tests/QS/regtest-hirshfeld/htest_2.inp +++ b/tests/QS/regtest-hirshfeld/htest_2.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Htest + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -6,6 +12,13 @@ &MGRID CUTOFF 100 &END MGRID + &PRINT + &HIRSHFELD + REFERENCE_CHARGE MULLIKEN + SELF_CONSISTENT F + SHAPE_FUNCTION GAUSSIAN + &END HIRSHFELD + &END PRINT &QS EPS_DEFAULT 1.0E-8 &END QS @@ -17,22 +30,15 @@ &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &PRINT - &HIRSHFELD - REFERENCE_CHARGE MULLIKEN - SHAPE_FUNCTION GAUSSIAN - SELF_CONSISTENT F - &END - &END PRINT &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -44,8 +50,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Htest - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-hirshfeld/htest_3.inp b/tests/QS/regtest-hirshfeld/htest_3.inp index ba562e51de..0d2576c7ae 100644 --- a/tests/QS/regtest-hirshfeld/htest_3.inp +++ b/tests/QS/regtest-hirshfeld/htest_3.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Htest + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -6,6 +12,13 @@ &MGRID CUTOFF 100 &END MGRID + &PRINT + &HIRSHFELD + REFERENCE_CHARGE ATOMIC + SELF_CONSISTENT F + SHAPE_FUNCTION DENSITY + &END HIRSHFELD + &END PRINT &QS EPS_DEFAULT 1.0E-8 &END QS @@ -17,22 +30,15 @@ &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &PRINT - &HIRSHFELD - REFERENCE_CHARGE ATOMIC - SHAPE_FUNCTION DENSITY - SELF_CONSISTENT F - &END - &END PRINT &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -44,8 +50,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Htest - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-hirshfeld/htest_4.inp b/tests/QS/regtest-hirshfeld/htest_4.inp index 048ccf9682..5edfaf2b77 100644 --- a/tests/QS/regtest-hirshfeld/htest_4.inp +++ b/tests/QS/regtest-hirshfeld/htest_4.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Htest + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -6,6 +12,13 @@ &MGRID CUTOFF 100 &END MGRID + &PRINT + &HIRSHFELD + REFERENCE_CHARGE ATOMIC + SELF_CONSISTENT T + SHAPE_FUNCTION GAUSSIAN + &END HIRSHFELD + &END PRINT &QS EPS_DEFAULT 1.0E-8 &END QS @@ -17,22 +30,15 @@ &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &PRINT - &HIRSHFELD - REFERENCE_CHARGE ATOMIC - SHAPE_FUNCTION GAUSSIAN - SELF_CONSISTENT T - &END - &END PRINT &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -44,8 +50,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Htest - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-hirshfeld/htest_5.inp b/tests/QS/regtest-hirshfeld/htest_5.inp index 2049a5a295..7fddccd6e7 100644 --- a/tests/QS/regtest-hirshfeld/htest_5.inp +++ b/tests/QS/regtest-hirshfeld/htest_5.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Htest + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -6,6 +12,13 @@ &MGRID CUTOFF 100 &END MGRID + &PRINT + &HIRSHFELD + REFERENCE_CHARGE MULLIKEN + SELF_CONSISTENT T + SHAPE_FUNCTION GAUSSIAN + &END HIRSHFELD + &END PRINT &QS EPS_DEFAULT 1.0E-8 &END QS @@ -17,22 +30,15 @@ &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &PRINT - &HIRSHFELD - REFERENCE_CHARGE MULLIKEN - SHAPE_FUNCTION GAUSSIAN - SELF_CONSISTENT T - &END - &END PRINT &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -44,8 +50,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Htest - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-hirshfeld/htest_6.inp b/tests/QS/regtest-hirshfeld/htest_6.inp index 2be95dc77a..3ff52e3581 100644 --- a/tests/QS/regtest-hirshfeld/htest_6.inp +++ b/tests/QS/regtest-hirshfeld/htest_6.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Htest + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -6,6 +12,13 @@ &MGRID CUTOFF 100 &END MGRID + &PRINT + &HIRSHFELD + REFERENCE_CHARGE ATOMIC + SELF_CONSISTENT T + SHAPE_FUNCTION DENSITY + &END HIRSHFELD + &END PRINT &QS EPS_DEFAULT 1.0E-8 &END QS @@ -17,22 +30,15 @@ &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &PRINT - &HIRSHFELD - REFERENCE_CHARGE ATOMIC - SHAPE_FUNCTION DENSITY - SELF_CONSISTENT T - &END - &END PRINT &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -44,8 +50,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Htest - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-hirshfeld/htest_7.inp b/tests/QS/regtest-hirshfeld/htest_7.inp index 106ddfe0f7..654c96cc3b 100644 --- a/tests/QS/regtest-hirshfeld/htest_7.inp +++ b/tests/QS/regtest-hirshfeld/htest_7.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Htest + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -6,9 +12,16 @@ &MGRID CUTOFF 100 &END MGRID + &PRINT + &HIRSHFELD + REFERENCE_CHARGE ATOMIC + SELF_CONSISTENT F + SHAPE_FUNCTION GAUSSIAN + &END HIRSHFELD + &END PRINT &QS - METHOD GAPW EPS_DEFAULT 1.0E-8 + METHOD GAPW &END QS &SCF EPS_SCF 1.0E-4 @@ -18,22 +31,15 @@ &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &PRINT - &HIRSHFELD - REFERENCE_CHARGE ATOMIC - SHAPE_FUNCTION GAUSSIAN - SELF_CONSISTENT F - &END - &END PRINT &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -45,8 +51,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Htest - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-hirshfeld/htest_8.inp b/tests/QS/regtest-hirshfeld/htest_8.inp index 5c37d057cd..cc7199c1bd 100644 --- a/tests/QS/regtest-hirshfeld/htest_8.inp +++ b/tests/QS/regtest-hirshfeld/htest_8.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Htest + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -6,9 +12,16 @@ &MGRID CUTOFF 100 &END MGRID + &PRINT + &HIRSHFELD + REFERENCE_CHARGE ATOMIC + SELF_CONSISTENT T + SHAPE_FUNCTION GAUSSIAN + &END HIRSHFELD + &END PRINT &QS - METHOD GAPW EPS_DEFAULT 1.0E-8 + METHOD GAPW &END QS &SCF EPS_SCF 1.0E-4 @@ -18,22 +31,15 @@ &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &PRINT - &HIRSHFELD - REFERENCE_CHARGE ATOMIC - SHAPE_FUNCTION GAUSSIAN - SELF_CONSISTENT T - &END - &END PRINT &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -45,8 +51,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Htest - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-hirshfeld/htest_9.inp b/tests/QS/regtest-hirshfeld/htest_9.inp index 725056d76c..7051fe274a 100644 --- a/tests/QS/regtest-hirshfeld/htest_9.inp +++ b/tests/QS/regtest-hirshfeld/htest_9.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Htest + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -6,9 +12,16 @@ &MGRID CUTOFF 100 &END MGRID + &PRINT + &HIRSHFELD + REFERENCE_CHARGE ATOMIC + SELF_CONSISTENT T + SHAPE_FUNCTION DENSITY + &END HIRSHFELD + &END PRINT &QS - METHOD GAPW EPS_DEFAULT 1.0E-8 + METHOD GAPW &END QS &SCF EPS_SCF 1.0E-4 @@ -18,22 +31,15 @@ &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &PRINT - &HIRSHFELD - REFERENCE_CHARGE ATOMIC - SHAPE_FUNCTION DENSITY - SELF_CONSISTENT T - &END - &END PRINT &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -45,8 +51,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Htest - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-hole-funct/CH_BeckeRoussel_R_0.0.inp b/tests/QS/regtest-hole-funct/CH_BeckeRoussel_R_0.0.inp index cfb970acb4..2bee414be3 100644 --- a/tests/QS/regtest-hole-funct/CH_BeckeRoussel_R_0.0.inp +++ b/tests/QS/regtest-hole-funct/CH_BeckeRoussel_R_0.0.inp @@ -1,9 +1,15 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH_BeckeRoussel_R_0.0 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 REL_CUTOFF 50 @@ -15,20 +21,20 @@ SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL - &BECKE_ROUSSEL - CUTOFF_RADIUS 0.0 - &END - &END XC_FUNCTIONAL + &XC_FUNCTIONAL + &BECKE_ROUSSEL + CUTOFF_RADIUS 0.0 + &END BECKE_ROUSSEL + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC 5.0 5.0 5.0 + ABC 5.0 5.0 5.0 &END CELL &COORD - C 0.000000 0.000000 0.1581 - H 0.000000 0.000000 -0.9487 + C 0.000000 0.000000 0.1581 + H 0.000000 0.000000 -0.9487 &END COORD &KIND H BASIS_SET SZV-GTH @@ -40,8 +46,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH_BeckeRoussel_R_0.0 - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-hole-funct/CH_BeckeRoussel_R_1.0.inp b/tests/QS/regtest-hole-funct/CH_BeckeRoussel_R_1.0.inp index 829bcfb6cf..e019be5244 100644 --- a/tests/QS/regtest-hole-funct/CH_BeckeRoussel_R_1.0.inp +++ b/tests/QS/regtest-hole-funct/CH_BeckeRoussel_R_1.0.inp @@ -1,9 +1,15 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH_BeckeRoussel_R_1.0 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 REL_CUTOFF 50 @@ -16,23 +22,23 @@ MAX_SCF 15 SCF_GUESS ATOMIC &OT on - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &BECKE_ROUSSEL - CUTOFF_RADIUS 1.0 - &END - &END XC_FUNCTIONAL + &XC_FUNCTIONAL + &BECKE_ROUSSEL + CUTOFF_RADIUS 1.0 + &END BECKE_ROUSSEL + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC 5.0 5.0 5.0 + ABC 5.0 5.0 5.0 &END CELL &COORD - C 0.000000 0.000000 0.1581 - H 0.000000 0.000000 -0.9487 + C 0.000000 0.000000 0.1581 + H 0.000000 0.000000 -0.9487 &END COORD &KIND H BASIS_SET SZV-GTH @@ -44,8 +50,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH_BeckeRoussel_R_1.0 - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-hole-funct/CH_GV09_1.0.inp b/tests/QS/regtest-hole-funct/CH_GV09_1.0.inp index 486f11dfb0..5c9af1eea6 100644 --- a/tests/QS/regtest-hole-funct/CH_GV09_1.0.inp +++ b/tests/QS/regtest-hole-funct/CH_GV09_1.0.inp @@ -1,9 +1,15 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH_GV09_1.0 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 REL_CUTOFF 50 @@ -16,23 +22,23 @@ MAX_SCF 15 SCF_GUESS ATOMIC &OT on - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &GV09 - CUTOFF_RADIUS 1.0 - &END - &END XC_FUNCTIONAL + &XC_FUNCTIONAL + &GV09 + CUTOFF_RADIUS 1.0 + &END GV09 + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC 5.0 5.0 5.0 + ABC 5.0 5.0 5.0 &END CELL &COORD - C 0.000000 0.000000 0.1581 - H 0.000000 0.000000 -0.9487 + C 0.000000 0.000000 0.1581 + H 0.000000 0.000000 -0.9487 &END COORD &KIND H BASIS_SET SZV-GTH @@ -44,8 +50,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH_GV09_1.0 - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-hole-funct/CH_LDA_HOLE_T_C_LR_1.0.inp b/tests/QS/regtest-hole-funct/CH_LDA_HOLE_T_C_LR_1.0.inp index fb9eda5699..02ce94b7b0 100644 --- a/tests/QS/regtest-hole-funct/CH_LDA_HOLE_T_C_LR_1.0.inp +++ b/tests/QS/regtest-hole-funct/CH_LDA_HOLE_T_C_LR_1.0.inp @@ -1,9 +1,15 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH_LDA_HOLE_T_C_LR_1.0 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 REL_CUTOFF 50 @@ -16,23 +22,23 @@ MAX_SCF 15 SCF_GUESS ATOMIC &OT on - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &LDA_HOLE_T_C_LR - CUTOFF_RADIUS 1.0 - &END - &END XC_FUNCTIONAL + &XC_FUNCTIONAL + &LDA_HOLE_T_C_LR + CUTOFF_RADIUS 1.0 + &END LDA_HOLE_T_C_LR + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC 5.0 5.0 5.0 + ABC 5.0 5.0 5.0 &END CELL &COORD - C 0.000000 0.000000 0.1581 - H 0.000000 0.000000 -0.9487 + C 0.000000 0.000000 0.1581 + H 0.000000 0.000000 -0.9487 &END COORD &KIND H BASIS_SET SZV-GTH @@ -44,8 +50,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH_LDA_HOLE_T_C_LR_1.0 - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-hole-funct/CH_PBE_HOLE_T_C_LR_1.0.inp b/tests/QS/regtest-hole-funct/CH_PBE_HOLE_T_C_LR_1.0.inp index d8432f0181..55ff69e570 100644 --- a/tests/QS/regtest-hole-funct/CH_PBE_HOLE_T_C_LR_1.0.inp +++ b/tests/QS/regtest-hole-funct/CH_PBE_HOLE_T_C_LR_1.0.inp @@ -1,9 +1,15 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH_PBE_HOLE_T_C_LR_1.0 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 REL_CUTOFF 50 @@ -16,23 +22,23 @@ MAX_SCF 15 SCF_GUESS ATOMIC &OT on - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE_HOLE_T_C_LR - CUTOFF_RADIUS 1.0 - &END - &END XC_FUNCTIONAL + &XC_FUNCTIONAL + &PBE_HOLE_T_C_LR + CUTOFF_RADIUS 1.0 + &END PBE_HOLE_T_C_LR + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC 5.0 5.0 5.0 + ABC 5.0 5.0 5.0 &END CELL &COORD - C 0.000000 0.000000 0.1581 - H 0.000000 0.000000 -0.9487 + C 0.000000 0.000000 0.1581 + H 0.000000 0.000000 -0.9487 &END COORD &KIND H BASIS_SET SZV-GTH @@ -44,8 +50,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH_PBE_HOLE_T_C_LR_1.0 - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-hole-funct/H2O_BeckeRoussel_R_0.0.inp b/tests/QS/regtest-hole-funct/H2O_BeckeRoussel_R_0.0.inp index db4a6e8fa4..3317eaf1b0 100644 --- a/tests/QS/regtest-hole-funct/H2O_BeckeRoussel_R_0.0.inp +++ b/tests/QS/regtest-hole-funct/H2O_BeckeRoussel_R_0.0.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O_BeckeRoussel_R_0.0 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -19,7 +24,7 @@ &BECKE_ROUSSEL CUTOFF_RADIUS 0.0 GAMMA 0.8 - &END + &END BECKE_ROUSSEL &END XC_FUNCTIONAL &END XC &END DFT @@ -28,9 +33,9 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET SZV-GTH @@ -42,7 +47,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_BeckeRoussel_R_0.0 - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-hole-funct/H2O_BeckeRoussel_R_1.0.inp b/tests/QS/regtest-hole-funct/H2O_BeckeRoussel_R_1.0.inp index b6f34b7d77..1645f745d1 100644 --- a/tests/QS/regtest-hole-funct/H2O_BeckeRoussel_R_1.0.inp +++ b/tests/QS/regtest-hole-funct/H2O_BeckeRoussel_R_1.0.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O_BeckeRoussel_R_1.0 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -19,7 +24,7 @@ &BECKE_ROUSSEL CUTOFF_RADIUS 1.0 SCALE_X 0.5 - &END + &END BECKE_ROUSSEL &END XC_FUNCTIONAL &END XC &END DFT @@ -28,9 +33,9 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET SZV-GTH @@ -42,7 +47,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_BeckeRoussel_R_1.0 - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-hole-funct/H2O_GV09_1.0.inp b/tests/QS/regtest-hole-funct/H2O_GV09_1.0.inp index f836707ece..2f84f9b8cf 100644 --- a/tests/QS/regtest-hole-funct/H2O_GV09_1.0.inp +++ b/tests/QS/regtest-hole-funct/H2O_GV09_1.0.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O_GV09_1.0 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -15,14 +20,14 @@ IGNORE_CONVERGENCE_FAILURE SCF_GUESS ATOMIC &OT on - &END + &END OT &END SCF &XC &XC_FUNCTIONAL &GV09 CUTOFF_RADIUS 1.0 SCALE_X 0.9 - &END + &END GV09 &END XC_FUNCTIONAL &END XC &END DFT @@ -31,9 +36,9 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET SZV-GTH @@ -45,7 +50,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_GV09_1.0 - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-hole-funct/H2O_LDA_HOLE_T_C_LR_1.0.inp b/tests/QS/regtest-hole-funct/H2O_LDA_HOLE_T_C_LR_1.0.inp index 5a0da569b3..9929f5c596 100644 --- a/tests/QS/regtest-hole-funct/H2O_LDA_HOLE_T_C_LR_1.0.inp +++ b/tests/QS/regtest-hole-funct/H2O_LDA_HOLE_T_C_LR_1.0.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O_LDA_HOLE_T_C_LR_1.0 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -18,7 +23,7 @@ &XC_FUNCTIONAL &LDA_HOLE_T_C_LR CUTOFF_RADIUS 1.0 - &END + &END LDA_HOLE_T_C_LR &END XC_FUNCTIONAL &END XC &END DFT @@ -27,9 +32,9 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET SZV-GTH @@ -41,7 +46,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_LDA_HOLE_T_C_LR_1.0 - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-hole-funct/H2O_PBE_HOLE_T_C_LR_1.0.inp b/tests/QS/regtest-hole-funct/H2O_PBE_HOLE_T_C_LR_1.0.inp index 7ad73dc018..fe29355286 100644 --- a/tests/QS/regtest-hole-funct/H2O_PBE_HOLE_T_C_LR_1.0.inp +++ b/tests/QS/regtest-hole-funct/H2O_PBE_HOLE_T_C_LR_1.0.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O_PBE_HOLE_T_C_LR_1.0 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -19,7 +24,7 @@ &PBE_HOLE_T_C_LR CUTOFF_RADIUS 1.0 SCALE_X 0.9 - &END + &END PBE_HOLE_T_C_LR &END XC_FUNCTIONAL &END XC &END DFT @@ -28,9 +33,9 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET SZV-GTH @@ -42,7 +47,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_PBE_HOLE_T_C_LR_1.0 - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-hybrid-1/H2O-hybrid-b3lyp.inp b/tests/QS/regtest-hybrid-1/H2O-hybrid-b3lyp.inp index f627abc3c1..af3aed6fb6 100644 --- a/tests/QS/regtest-hybrid-1/H2O-hybrid-b3lyp.inp +++ b/tests/QS/regtest-hybrid-1/H2O-hybrid-b3lyp.inp @@ -1,3 +1,9 @@ +&GLOBAL + # TRACE + PRINT_LEVEL MEDIUM + PROJECT H2O-hybrid-b3lyp +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -7,46 +13,46 @@ CUTOFF 250 REL_CUTOFF 50 &END MGRID - &QS - METHOD GAPW - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + METHOD GAPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 2 SCF_GUESS ATOMIC &END SCF - # These are the coefficients used for B3LYP using VWN5, + # These are the coefficients used for B3LYP using VWN5, # this is recommended but doesn't match the default Gaussian definition &XC - &XC_FUNCTIONAL - &LYP - SCALE_C 0.81 - &END - &BECKE88 - SCALE_X 0.72 - &END - &VWN - FUNCTIONAL_TYPE VWN5 - SCALE_C 0.19 - &END - &XALPHA - SCALE_X 0.08 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.20 + &MEMORY + MAX_MEMORY 5 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-10 - &END - &MEMORY - MAX_MEMORY 5 - &END - FRACTION 0.20 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &BECKE88 + SCALE_X 0.72 + &END BECKE88 + &LYP + SCALE_C 0.81 + &END LYP + &VWN + FUNCTIONAL_TYPE VWN5 + SCALE_C 0.19 + &END VWN + &XALPHA + SCALE_X 0.08 + &END XALPHA + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -55,9 +61,9 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET 6-31Gxx @@ -69,8 +75,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-hybrid-b3lyp -# TRACE - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-hybrid-1/H2O-hybrid-bhandh.inp b/tests/QS/regtest-hybrid-1/H2O-hybrid-bhandh.inp index 4ec62dd7e3..76ebbc0d29 100644 --- a/tests/QS/regtest-hybrid-1/H2O-hybrid-bhandh.inp +++ b/tests/QS/regtest-hybrid-1/H2O-hybrid-bhandh.inp @@ -1,3 +1,9 @@ +&GLOBAL + # TRACE + PRINT_LEVEL MEDIUM + PROJECT H2O-hybrid-bhandh +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -7,49 +13,49 @@ CUTOFF 250 REL_CUTOFF 50 &END MGRID - &QS - METHOD GAPW - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + METHOD GAPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 2 SCF_GUESS ATOMIC &END SCF -#These are the coefficients used for BHandH + #These are the coefficients used for BHandH &XC - &XC_FUNCTIONAL - &XALPHA - SCALE_X 0.5 - &END XALPHA - &LYP - SCALE_C 1.0 - &END LYP - &END XC_FUNCTIONAL &HF + FRACTION 0.5 + &MEMORY + MAX_MEMORY 100 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-16 - &END - &MEMORY - MAX_MEMORY 100 - &END - FRACTION 0.5 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &LYP + SCALE_C 1.0 + &END LYP + &XALPHA + SCALE_X 0.5 + &END XALPHA + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC 6.0 6.0 6.0 + ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET 6-31Gxx @@ -61,8 +67,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-hybrid-bhandh -# TRACE - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-hybrid-1/H2O-hybrid-bhandhlyp.inp b/tests/QS/regtest-hybrid-1/H2O-hybrid-bhandhlyp.inp index a65c1be30b..9b2407ecb4 100644 --- a/tests/QS/regtest-hybrid-1/H2O-hybrid-bhandhlyp.inp +++ b/tests/QS/regtest-hybrid-1/H2O-hybrid-bhandhlyp.inp @@ -1,3 +1,9 @@ +&GLOBAL + # TRACE + PRINT_LEVEL MEDIUM + PROJECT H2O-hybrid-bhandhlyp +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -7,38 +13,38 @@ CUTOFF 250 REL_CUTOFF 50 &END MGRID - &QS - METHOD GAPW - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + METHOD GAPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 2 SCF_GUESS ATOMIC &END SCF -#These are the coefficients used for BHandHLyp + #These are the coefficients used for BHandHLyp &XC - &XC_FUNCTIONAL - &LYP - SCALE_C 1.0 - &END LYP - &BECKE88 - SCALE_X 0.5 - &END BECKE88 - &END XC_FUNCTIONAL &HF + FRACTION 0.5 + &MEMORY + MAX_MEMORY 100 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-16 - &END - &MEMORY - MAX_MEMORY 100 - &END - FRACTION 0.5 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &BECKE88 + SCALE_X 0.5 + &END BECKE88 + &LYP + SCALE_C 1.0 + &END LYP + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -47,9 +53,9 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET 6-31Gxx @@ -61,8 +67,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-hybrid-bhandhlyp -# TRACE - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-hybrid-1/H2O-hybrid-pbe0.inp b/tests/QS/regtest-hybrid-1/H2O-hybrid-pbe0.inp index 5c3433d5ff..b0c6af8ed2 100644 --- a/tests/QS/regtest-hybrid-1/H2O-hybrid-pbe0.inp +++ b/tests/QS/regtest-hybrid-1/H2O-hybrid-pbe0.inp @@ -1,3 +1,9 @@ +&GLOBAL + # TRACE + PRINT_LEVEL MEDIUM + PROJECT H2O-hybrid-pbe0 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -7,36 +13,36 @@ CUTOFF 250 REL_CUTOFF 50 &END MGRID - &QS - METHOD GAPW - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + METHOD GAPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 2 SCF_GUESS ATOMIC &END SCF -#These are the coefficients used for PBE0 + #These are the coefficients used for PBE0 &XC - &XC_FUNCTIONAL PBE - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END PBE - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &MEMORY + MAX_MEMORY 5 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-10 - &END - &MEMORY - MAX_MEMORY 5 - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL PBE + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -45,9 +51,9 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET 6-31Gxx @@ -59,8 +65,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-hybrid-pbe0 -# TRACE - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-hybrid-2/CH3-hybrid-b3lyp-lsd-g03.inp b/tests/QS/regtest-hybrid-2/CH3-hybrid-b3lyp-lsd-g03.inp index 4ccbba9be8..edccad1ad5 100644 --- a/tests/QS/regtest-hybrid-2/CH3-hybrid-b3lyp-lsd-g03.inp +++ b/tests/QS/regtest-hybrid-2/CH3-hybrid-b3lyp-lsd-g03.inp @@ -1,56 +1,62 @@ +&GLOBAL + # TRACE + PRINT_LEVEL MEDIUM + PROJECT CH3-hybrid-b3lyp-lsd-g03 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 250 REL_CUTOFF 50 &END MGRID - &QS - METHOD GAPW - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + METHOD GAPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 2 SCF_GUESS ATOMIC &OT off - PRECONDITIONER FULL_ALL + PRECONDITIONER FULL_ALL &END OT &END SCF # These are the coefficients used for B3LYP using VWN3, # this is the default Gaussian definition, but not recommended &XC - &XC_FUNCTIONAL - &LYP - SCALE_C 0.81 - &END - &BECKE88 - SCALE_X 0.72 - &END - &VWN - SCALE_C 0.19 - FUNCTIONAL_TYPE VWN3 - &END - &XALPHA - SCALE_X 0.08 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.20 + &MEMORY + MAX_MEMORY 100 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-16 - &END - &MEMORY - MAX_MEMORY 100 - &END - FRACTION 0.20 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &BECKE88 + SCALE_X 0.72 + &END BECKE88 + &LYP + SCALE_C 0.81 + &END LYP + &VWN + FUNCTIONAL_TYPE VWN3 + SCALE_C 0.19 + &END VWN + &XALPHA + SCALE_X 0.08 + &END XALPHA + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -59,10 +65,10 @@ PERIODIC NONE &END CELL &COORD - C 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - H 0.757136 0.520545 0.000000 + C 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + H 0.757136 0.520545 0.000000 &END COORD &KIND H BASIS_SET 6-31Gxx @@ -74,8 +80,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH3-hybrid-b3lyp-lsd-g03 -# TRACE - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-hybrid-2/CH3-hybrid-handh-lsd.inp b/tests/QS/regtest-hybrid-2/CH3-hybrid-handh-lsd.inp index 918a71bf35..bbabe766e8 100644 --- a/tests/QS/regtest-hybrid-2/CH3-hybrid-handh-lsd.inp +++ b/tests/QS/regtest-hybrid-2/CH3-hybrid-handh-lsd.inp @@ -1,20 +1,26 @@ +&GLOBAL + # TRACE + PRINT_LEVEL MEDIUM + PROJECT CH3-hybrid-handh-lsd +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 250 REL_CUTOFF 50 &END MGRID - &QS - METHOD GAPW - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + METHOD GAPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE @@ -22,23 +28,23 @@ SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL - &XALPHA - SCALE_X 0.5 - &END XALPHA - &LYP - SCALE_C 1.0 - &END LYP - &END XC_FUNCTIONAL &HF + FRACTION 0.5 + &MEMORY + MAX_MEMORY 100 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-16 - &END - &MEMORY - MAX_MEMORY 100 - &END - FRACTION 0.5 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &LYP + SCALE_C 1.0 + &END LYP + &XALPHA + SCALE_X 0.5 + &END XALPHA + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -47,10 +53,10 @@ PERIODIC NONE &END CELL &COORD - C 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - H 0.757136 0.520545 0.000000 + C 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + H 0.757136 0.520545 0.000000 &END COORD &KIND H BASIS_SET 6-31Gxx @@ -62,8 +68,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH3-hybrid-handh-lsd -# TRACE - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-hybrid-2/CH3-hybrid-handhlyp-lsd.inp b/tests/QS/regtest-hybrid-2/CH3-hybrid-handhlyp-lsd.inp index 1af3d442df..604d43c80d 100644 --- a/tests/QS/regtest-hybrid-2/CH3-hybrid-handhlyp-lsd.inp +++ b/tests/QS/regtest-hybrid-2/CH3-hybrid-handhlyp-lsd.inp @@ -1,20 +1,26 @@ +&GLOBAL + # TRACE + PRINT_LEVEL MEDIUM + PROJECT CH3-hybrid-handhlyp-lsd +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - LSD BASIS_SET_FILE_NAME EMSL_BASIS_SETS + LSD POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 250 REL_CUTOFF 50 &END MGRID - &QS - METHOD GAPW - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + METHOD GAPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE @@ -22,23 +28,23 @@ SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL - &LYP - SCALE_C 1.0 - &END LYP - &BECKE88 - SCALE_X 0.5 - &END BECKE88 - &END XC_FUNCTIONAL &HF + FRACTION 0.5 + &MEMORY + MAX_MEMORY 100 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-16 - &END - &MEMORY - MAX_MEMORY 100 - &END - FRACTION 0.5 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &BECKE88 + SCALE_X 0.5 + &END BECKE88 + &LYP + SCALE_C 1.0 + &END LYP + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -47,10 +53,10 @@ PERIODIC NONE &END CELL &COORD - C 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - H 0.757136 0.520545 0.000000 + C 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + H 0.757136 0.520545 0.000000 &END COORD &KIND H BASIS_SET 6-31Gxx @@ -62,8 +68,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH3-hybrid-handhlyp-lsd -# TRACE - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-hybrid-2/CH3-hybrid-pbe0-lsd.inp b/tests/QS/regtest-hybrid-2/CH3-hybrid-pbe0-lsd.inp index b0e42e1365..52c49166b8 100644 --- a/tests/QS/regtest-hybrid-2/CH3-hybrid-pbe0-lsd.inp +++ b/tests/QS/regtest-hybrid-2/CH3-hybrid-pbe0-lsd.inp @@ -1,20 +1,26 @@ +&GLOBAL + # TRACE + PRINT_LEVEL MEDIUM + PROJECT CH3-hybrid-pbe0-lsd +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - LSD BASIS_SET_FILE_NAME EMSL_BASIS_SETS + LSD POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 250 REL_CUTOFF 50 &END MGRID - &QS - METHOD GAPW - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + METHOD GAPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE @@ -22,21 +28,21 @@ SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL PBE - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END PBE - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &MEMORY + MAX_MEMORY 10 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-16 - &END - &MEMORY - MAX_MEMORY 10 - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL PBE + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -45,10 +51,10 @@ PERIODIC NONE &END CELL &COORD - C 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - H 0.757136 0.520545 0.000000 + C 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + H 0.757136 0.520545 0.000000 &END COORD &KIND H BASIS_SET 6-31Gxx @@ -60,8 +66,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH3-hybrid-pbe0-lsd -# TRACE - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-hybrid-2/H2O-hybrid-b3lyp-g03.inp b/tests/QS/regtest-hybrid-2/H2O-hybrid-b3lyp-g03.inp index 780c274441..52e2a57027 100644 --- a/tests/QS/regtest-hybrid-2/H2O-hybrid-b3lyp-g03.inp +++ b/tests/QS/regtest-hybrid-2/H2O-hybrid-b3lyp-g03.inp @@ -1,3 +1,9 @@ +&GLOBAL + # TRACE + PRINT_LEVEL MEDIUM + PROJECT H2O-hybrid-b3lyp-g03 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -7,13 +13,13 @@ CUTOFF 250 REL_CUTOFF 50 &END MGRID - &QS - METHOD GAPW - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + METHOD GAPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE @@ -23,30 +29,30 @@ # These are the coefficients used for B3LYP using VWN3, # this is the default Gaussian definition, but not recommended &XC - &XC_FUNCTIONAL - &LYP - SCALE_C 0.81 - &END - &BECKE88 - SCALE_X 0.72 - &END - &VWN - FUNCTIONAL_TYPE VWN3 - SCALE_C 0.19 - &END - &XALPHA - SCALE_X 0.08 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.20 + &MEMORY + MAX_MEMORY 5 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-10 - &END - &MEMORY - MAX_MEMORY 5 - &END - FRACTION 0.20 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &BECKE88 + SCALE_X 0.72 + &END BECKE88 + &LYP + SCALE_C 0.81 + &END LYP + &VWN + FUNCTIONAL_TYPE VWN3 + SCALE_C 0.19 + &END VWN + &XALPHA + SCALE_X 0.08 + &END XALPHA + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -55,9 +61,9 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET 6-31Gxx @@ -69,8 +75,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-hybrid-b3lyp-g03 -# TRACE - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-hybrid-2/NE-hybrid-HSE03-lda.inp b/tests/QS/regtest-hybrid-2/NE-hybrid-HSE03-lda.inp index bc5317b353..53b7d69bd3 100644 --- a/tests/QS/regtest-hybrid-2/NE-hybrid-HSE03-lda.inp +++ b/tests/QS/regtest-hybrid-2/NE-hybrid-HSE03-lda.inp @@ -1,3 +1,10 @@ +&GLOBAL + # TRACE + PRINT_LEVEL MEDIUM + PROJECT NE-hybrid-HSE03-lda + # RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -7,47 +14,46 @@ CUTOFF 200 REL_CUTOFF 50 &END MGRID - &QS - METHOD GAPW - EPS_DEFAULT 1.0E-16 - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_DEFAULT 1.0E-16 + METHOD GAPW + &END QS &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC MAX_SCF 15 - + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL - &XWPBE - SCALE_X -0.25 - SCALE_X0 1.0 -#Omega = 0.15*2^(1/3) - OMEGA 0.189 - &END - &PBE - SCALE_X 0.0 - SCALE_C 1.0 - &END PBE - &END XC_FUNCTIONAL &HF - &SCREENING - EPS_SCHWARZ 1.0E-10 - &END + FRACTION 0.25 &INTERACTION_POTENTIAL - POTENTIAL_TYPE SHORTRANGE -#Omega = 0.15/sqrt(2) + #Omega = 0.15/sqrt(2) OMEGA 0.106 - &END + POTENTIAL_TYPE SHORTRANGE + &END INTERACTION_POTENTIAL &MEMORY MAX_MEMORY 10 - &END - FRACTION 0.25 - &END + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-10 + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.0 + &END PBE + &XWPBE + #Omega = 0.15*2^(1/3) + OMEGA 0.189 + SCALE_X -0.25 + SCALE_X0 1.0 + &END XWPBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -56,7 +62,7 @@ PERIODIC NONE &END CELL &COORD - Ne 0.000000 0.000000 0.000000 + Ne 0.000000 0.000000 0.000000 &END COORD &KIND Ne BASIS_SET 6-31Gxx @@ -64,9 +70,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT NE-hybrid-HSE03-lda -# TRACE - PRINT_LEVEL MEDIUM -# RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-hybrid-2/NE-hybrid-HSE06-lda.inp b/tests/QS/regtest-hybrid-2/NE-hybrid-HSE06-lda.inp index 5184a0a8b7..47d84c5a11 100644 --- a/tests/QS/regtest-hybrid-2/NE-hybrid-HSE06-lda.inp +++ b/tests/QS/regtest-hybrid-2/NE-hybrid-HSE06-lda.inp @@ -1,3 +1,10 @@ +&GLOBAL + # TRACE + PRINT_LEVEL MEDIUM + PROJECT NE-hybrid-HSE06-lda + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -7,45 +14,44 @@ CUTOFF 200 REL_CUTOFF 50 &END MGRID - &QS - METHOD GAPW - EPS_DEFAULT 1.0E-16 - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_DEFAULT 1.0E-16 + METHOD GAPW + &END QS &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC MAX_SCF 15 - + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL - &XWPBE - SCALE_X -0.25 - SCALE_X0 1.0 - OMEGA 0.11 - &END - &PBE - SCALE_X 0.0 - SCALE_C 1.0 - &END PBE - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + OMEGA 0.11 + POTENTIAL_TYPE SHORTRANGE + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 10 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-10 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE SHORTRANGE + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.0 + &END PBE + &XWPBE OMEGA 0.11 - &END - &MEMORY - MAX_MEMORY 10 - &END - FRACTION 0.25 - &END + SCALE_X -0.25 + SCALE_X0 1.0 + &END XWPBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -54,7 +60,7 @@ PERIODIC NONE &END CELL &COORD - Ne 0.000000 0.000000 0.000000 + Ne 0.000000 0.000000 0.000000 &END COORD &KIND Ne BASIS_SET 6-31Gxx @@ -62,9 +68,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT NE-hybrid-HSE06-lda -# TRACE - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-hybrid-3/CH3-hybrid-HSE06-lsd.inp b/tests/QS/regtest-hybrid-3/CH3-hybrid-HSE06-lsd.inp index 5dece77c35..fc528ff8a5 100644 --- a/tests/QS/regtest-hybrid-3/CH3-hybrid-HSE06-lsd.inp +++ b/tests/QS/regtest-hybrid-3/CH3-hybrid-HSE06-lsd.inp @@ -1,55 +1,61 @@ +&GLOBAL + # TRACE + PRINT_LEVEL MEDIUM + PROJECT CH3-hybrid-HSE06-lsd +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - LSD BASIS_SET_FILE_NAME EMSL_BASIS_SETS + LSD POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 250 REL_CUTOFF 50 &END MGRID - &QS - METHOD GAPW - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + METHOD GAPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 2 SCF_GUESS ATOMIC &OT off - PRECONDITIONER FULL_ALL + PRECONDITIONER FULL_ALL &END OT &END SCF &XC - &XC_FUNCTIONAL - &XWPBE - SCALE_X -0.25 - SCALE_X0 1.0 - OMEGA 0.11 - &END - &PBE - SCALE_X 0.0 - SCALE_C 1.0 - &END PBE - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + OMEGA 0.11 + POTENTIAL_TYPE SHORTRANGE + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 100 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-10 EPS_SCHWARZ_FORCES 1.0E-5 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE SHORTRANGE + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.0 + &END PBE + &XWPBE OMEGA 0.11 - &END - &MEMORY - MAX_MEMORY 100 - &END - FRACTION 0.25 - &END + SCALE_X -0.25 + SCALE_X0 1.0 + &END XWPBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -58,10 +64,10 @@ PERIODIC NONE &END CELL &COORD - C 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - H 0.757136 0.520545 0.000000 + C 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + H 0.757136 0.520545 0.000000 &END COORD &KIND H BASIS_SET 6-31Gxx @@ -73,8 +79,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH3-hybrid-HSE06-lsd -# TRACE - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-hybrid-3/H2O-hybrid-b3lyp_shortcut.inp b/tests/QS/regtest-hybrid-3/H2O-hybrid-b3lyp_shortcut.inp index 0231a2b2f4..e7b1ca79d6 100644 --- a/tests/QS/regtest-hybrid-3/H2O-hybrid-b3lyp_shortcut.inp +++ b/tests/QS/regtest-hybrid-3/H2O-hybrid-b3lyp_shortcut.inp @@ -1,3 +1,9 @@ +&GLOBAL + # TRACE + PRINT_LEVEL MEDIUM + PROJECT H2O-hybrid-b3lyp_shortcut +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -7,32 +13,32 @@ CUTOFF 250 REL_CUTOFF 50 &END MGRID - &QS - METHOD GAPW - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + METHOD GAPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 2 SCF_GUESS ATOMIC &END SCF - # These are the coefficients used for B3LYP using VWN5, + # These are the coefficients used for B3LYP using VWN5, # this is recommended but doesn't match the default Gaussian definition &XC - &XC_FUNCTIONAL B3LYP - &END XC_FUNCTIONAL &HF + &MEMORY + MAX_MEMORY 5 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-10 - &END - &MEMORY - MAX_MEMORY 5 - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL B3LYP + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -41,9 +47,9 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET 6-31Gxx @@ -55,8 +61,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-hybrid-b3lyp_shortcut -# TRACE - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-hybrid-3/H2O-hybrid-pbe0_shortcut.inp b/tests/QS/regtest-hybrid-3/H2O-hybrid-pbe0_shortcut.inp index b8daec4980..3bfef6eda9 100644 --- a/tests/QS/regtest-hybrid-3/H2O-hybrid-pbe0_shortcut.inp +++ b/tests/QS/regtest-hybrid-3/H2O-hybrid-pbe0_shortcut.inp @@ -1,3 +1,9 @@ +&GLOBAL + # TRACE + PRINT_LEVEL MEDIUM + PROJECT H2O-hybrid-pbe0_shortcut +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -7,31 +13,31 @@ CUTOFF 250 REL_CUTOFF 50 &END MGRID - &QS - METHOD GAPW - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + METHOD GAPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 2 SCF_GUESS ATOMIC &END SCF -#These are the coefficients used for PBE0 + #These are the coefficients used for PBE0 &XC - &XC_FUNCTIONAL PBE0 - &END XC_FUNCTIONAL &HF + &MEMORY + MAX_MEMORY 5 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-10 - &END - &MEMORY - MAX_MEMORY 5 - &END - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -40,9 +46,9 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET 6-31Gxx @@ -54,8 +60,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-hybrid-pbe0_shortcut -# TRACE - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-hybrid-3/Li-hybrid-MCY3.inp b/tests/QS/regtest-hybrid-3/Li-hybrid-MCY3.inp index 88d2ee2abf..de4bf237ec 100644 --- a/tests/QS/regtest-hybrid-3/Li-hybrid-MCY3.inp +++ b/tests/QS/regtest-hybrid-3/Li-hybrid-MCY3.inp @@ -1,78 +1,84 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT Li-hybrid-MCY3 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - LSD BASIS_SET_FILE_NAME EMSL_BASIS_SETS + LSD POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID - &QS - METHOD GAPW - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + METHOD GAPW + &END QS &SCF - &OT on - PRECONDITIONER FULL_ALL - &END OT EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC MAX_SCF 10 + SCF_GUESS ATOMIC + &OT on + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF EPS_SCF 1.0E-6 MAX_SCF 10 - &END + &END OUTER_SCF &END SCF &XC DENSITY_CUTOFF 1.0E-8 GRADIENT_CUTOFF 1.0E-8 - &XC_FUNCTIONAL - &LYP_ADIABATIC - LAMBDA 0.71 - &END - &BECKE88_LR_ADIABATIC - SCALE_X -0.94399 - OMEGA 0.2 - LAMBDA 0.71 - &END - &BECKE88 - &END - &END XC_FUNCTIONAL - &HF - &SCREENING - EPS_SCHWARZ 1.0E-10 - &END - &MEMORY - MAX_MEMORY 100 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - &END - &HF - &SCREENING - EPS_SCHWARZ 1.0E-10 - &END - &MEMORY - MAX_MEMORY 100 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE MIX_LG - OMEGA 0.142 - SCALE_LONGRANGE 1.0 - SCALE_GAUSSIAN 0.16022984 - &END - FRACTION 1.05601 - &END &ADIABATIC_RESCALING - FUNCTIONAL_TYPE MCY3 FUNCTIONAL_MODEL PADE + FUNCTIONAL_TYPE MCY3 LAMBDA 0.71 OMEGA 0.2 - &END + &END ADIABATIC_RESCALING + &HF + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 100 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-10 + &END SCREENING + &END HF + &HF + FRACTION 1.05601 + &INTERACTION_POTENTIAL + OMEGA 0.142 + POTENTIAL_TYPE MIX_LG + SCALE_GAUSSIAN 0.16022984 + SCALE_LONGRANGE 1.0 + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 100 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-10 + &END SCREENING + &END HF + &XC_FUNCTIONAL + &BECKE88 + &END BECKE88 + &BECKE88_LR_ADIABATIC + LAMBDA 0.71 + OMEGA 0.2 + SCALE_X -0.94399 + &END BECKE88_LR_ADIABATIC + &LYP_ADIABATIC + LAMBDA 0.71 + &END LYP_ADIABATIC + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -89,8 +95,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Li-hybrid-MCY3 - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-hybrid-3/Li-hybrid-rcam-b3lyp.inp b/tests/QS/regtest-hybrid-3/Li-hybrid-rcam-b3lyp.inp index 89aa8f8114..7ac70557b4 100644 --- a/tests/QS/regtest-hybrid-3/Li-hybrid-rcam-b3lyp.inp +++ b/tests/QS/regtest-hybrid-3/Li-hybrid-rcam-b3lyp.inp @@ -1,59 +1,65 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT Li-hybrid-rcam-b3lyp + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - LSD BASIS_SET_FILE_NAME EMSL_BASIS_SETS + LSD POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 REL_CUTOFF 50 &END MGRID - &QS - METHOD GAPW - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + METHOD GAPW + &END QS &SCF - &OT on - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - &END OT EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC MAX_SCF 20 + SCF_GUESS ATOMIC + &OT on + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT &END SCF &XC + &HF + &INTERACTION_POTENTIAL + OMEGA 0.33 + POTENTIAL_TYPE MIX_CL + SCALE_COULOMB 0.18352 + SCALE_LONGRANGE 0.94979 + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 100 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-10 + &END SCREENING + &END HF &XC_FUNCTIONAL &BECKE88 SCALE_X 0.95238 - &END + &END BECKE88 &BECKE88_LR OMEGA 0.33 SCALE_X -0.94979 - &END + &END BECKE88_LR &LYP SCALE_C 1.0 - &END + &END LYP &XALPHA SCALE_X -0.13590 - &END + &END XALPHA &END XC_FUNCTIONAL - &HF - &SCREENING - EPS_SCHWARZ 1.0E-10 - &END - &MEMORY - MAX_MEMORY 100 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE MIX_CL - OMEGA 0.33 - SCALE_LONGRANGE 0.94979 - SCALE_COULOMB 0.18352 - &END - &END &END XC &END DFT &SUBSYS @@ -70,8 +76,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Li-hybrid-rcam-b3lyp - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/QS/regtest-hybrid-3/Ne-hybrid-MCY3.inp b/tests/QS/regtest-hybrid-3/Ne-hybrid-MCY3.inp index 909dca5350..22f38556b5 100644 --- a/tests/QS/regtest-hybrid-3/Ne-hybrid-MCY3.inp +++ b/tests/QS/regtest-hybrid-3/Ne-hybrid-MCY3.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT Ne-hybrid-MCY3 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -6,72 +12,72 @@ &MGRID CUTOFF 200 &END MGRID - &QS - METHOD GAPW - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + METHOD GAPW + &END QS &SCF - &OT on - PRECONDITIONER FULL_ALL - &END OT EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC MAX_SCF 10 + SCF_GUESS ATOMIC + &OT on + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF EPS_SCF 1.0E-6 MAX_SCF 10 - &END + &END OUTER_SCF &END SCF &XC DENSITY_CUTOFF 1.0E-8 GRADIENT_CUTOFF 1.0E-8 - &XC_FUNCTIONAL - &LYP_ADIABATIC - LAMBDA 0.71 - &END - &BECKE88_LR_ADIABATIC - SCALE_X -0.94399 - OMEGA 0.2 - LAMBDA 0.71 - &END - &BECKE88 - &END - &END XC_FUNCTIONAL - &HF - &SCREENING - EPS_SCHWARZ 1.0E-10 - &END - &MEMORY - MAX_MEMORY 100 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - &END - &HF - &SCREENING - EPS_SCHWARZ 1.0E-10 - &END - &MEMORY - MAX_MEMORY 100 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE MIX_LG - OMEGA 0.142 - SCALE_LONGRANGE 1.0 - SCALE_GAUSSIAN 0.16022984 - &END - FRACTION 1.05601 - &END &ADIABATIC_RESCALING - FUNCTIONAL_TYPE MCY3 FUNCTIONAL_MODEL PADE + FUNCTIONAL_TYPE MCY3 LAMBDA 0.71 OMEGA 0.2 - &END + &END ADIABATIC_RESCALING + &HF + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 100 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-10 + &END SCREENING + &END HF + &HF + FRACTION 1.05601 + &INTERACTION_POTENTIAL + OMEGA 0.142 + POTENTIAL_TYPE MIX_LG + SCALE_GAUSSIAN 0.16022984 + SCALE_LONGRANGE 1.0 + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 100 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-10 + &END SCREENING + &END HF + &XC_FUNCTIONAL + &BECKE88 + &END BECKE88 + &BECKE88_LR_ADIABATIC + LAMBDA 0.71 + OMEGA 0.2 + SCALE_X -0.94399 + &END BECKE88_LR_ADIABATIC + &LYP_ADIABATIC + LAMBDA 0.71 + &END LYP_ADIABATIC + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -88,8 +94,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Ne-hybrid-MCY3 - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-hybrid-3/Ne-hybrid-rcam-b3lyp.inp b/tests/QS/regtest-hybrid-3/Ne-hybrid-rcam-b3lyp.inp index 8968f48499..72f9442452 100644 --- a/tests/QS/regtest-hybrid-3/Ne-hybrid-rcam-b3lyp.inp +++ b/tests/QS/regtest-hybrid-3/Ne-hybrid-rcam-b3lyp.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT Ne-hybrid-rcam-b3lyp + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -7,52 +13,52 @@ CUTOFF 200 REL_CUTOFF 50 &END MGRID - &QS - METHOD GAPW - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + METHOD GAPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 8 SCF_GUESS ATOMIC &OT on - PRECONDITIONER FULL_ALL + PRECONDITIONER FULL_ALL &END OT &END SCF &XC + &HF + &INTERACTION_POTENTIAL + OMEGA 0.33 + POTENTIAL_TYPE MIX_CL + SCALE_COULOMB 0.18352 + SCALE_LONGRANGE 0.94979 + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 100 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-10 + &END SCREENING + &END HF &XC_FUNCTIONAL &BECKE88 SCALE_X 0.95238 - &END + &END BECKE88 &BECKE88_LR OMEGA 0.33 SCALE_X -0.94979 - &END + &END BECKE88_LR &LYP SCALE_C 1.0 - &END + &END LYP &XALPHA SCALE_X -0.13590 - &END + &END XALPHA &END XC_FUNCTIONAL - &HF - &SCREENING - EPS_SCHWARZ 1.0E-10 - &END - &MEMORY - MAX_MEMORY 100 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE MIX_CL - OMEGA 0.33 - SCALE_LONGRANGE 0.94979 - SCALE_COULOMB 0.18352 - &END - &END &END XC &END DFT &SUBSYS @@ -69,8 +75,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Ne-hybrid-rcam-b3lyp - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-hybrid-4/CH3-PBE0_TC.inp b/tests/QS/regtest-hybrid-4/CH3-PBE0_TC.inp index 441f982f9d..6df7b9e5f5 100644 --- a/tests/QS/regtest-hybrid-4/CH3-PBE0_TC.inp +++ b/tests/QS/regtest-hybrid-4/CH3-PBE0_TC.inp @@ -1,53 +1,62 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH3-PBE0_TC + RUN_TYPE ENERGY_FORCE + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - T_C_G_DATA t_c_g.dat - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -56,10 +65,10 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.0000 1.0728 0.0000 -H 0.9291 -0.5364 0.0000 -H -0.9291 -0.5364 0.0000 + C 0.0000 0.0000 0.0000 + H 0.0000 1.0728 0.0000 + H 0.9291 -0.5364 0.0000 + H -0.9291 -0.5364 0.0000 &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH @@ -68,14 +77,6 @@ H -0.9291 -0.5364 0.0000 &KIND C BASIS_SET SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q4 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH3-PBE0_TC - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY_FORCE - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-hybrid-4/CH3-PBE0_TC_LRC.inp b/tests/QS/regtest-hybrid-4/CH3-PBE0_TC_LRC.inp index eba8cc49f9..5473faeebc 100644 --- a/tests/QS/regtest-hybrid-4/CH3-PBE0_TC_LRC.inp +++ b/tests/QS/regtest-hybrid-4/CH3-PBE0_TC_LRC.inp @@ -1,57 +1,66 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH3-PBE0_TC_LRC + RUN_TYPE ENERGY_FORCE + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &PBE_HOLE_T_C_LR - CUTOFF_RADIUS 2.0 - SCALE_X 0.25 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &PBE_HOLE_T_C_LR CUTOFF_RADIUS 2.0 - T_C_G_DATA t_c_g.dat - &END - FRACTION 0.25 - &END + SCALE_X 0.25 + &END PBE_HOLE_T_C_LR + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -60,10 +69,10 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.0000 1.0728 0.0000 -H 0.9291 -0.5364 0.0000 -H -0.9291 -0.5364 0.0000 + C 0.0000 0.0000 0.0000 + H 0.0000 1.0728 0.0000 + H 0.9291 -0.5364 0.0000 + H -0.9291 -0.5364 0.0000 &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH @@ -72,14 +81,6 @@ H -0.9291 -0.5364 0.0000 &KIND C BASIS_SET SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q4 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH3-PBE0_TC_LRC - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY_FORCE - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-hybrid-4/CH4-PBE0_TC.inp b/tests/QS/regtest-hybrid-4/CH4-PBE0_TC.inp index 1fc291627e..034c555842 100644 --- a/tests/QS/regtest-hybrid-4/CH4-PBE0_TC.inp +++ b/tests/QS/regtest-hybrid-4/CH4-PBE0_TC.inp @@ -1,3 +1,12 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH4-PBE0_TC + RUN_TYPE ENERGY_FORCE + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -7,46 +16,46 @@ CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - T_C_G_DATA t_c_g.dat - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -55,11 +64,11 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 + C 0.0000 0.0000 0.0000 + H 0.6297 0.6297 0.6297 + H -0.6297 -0.6297 0.6297 + H -0.6297 0.6297 -0.6297 + H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH @@ -68,14 +77,6 @@ H 0.6297 -0.6297 -0.6297 &KIND C BASIS_SET SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q4 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH4-PBE0_TC - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY_FORCE - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-hybrid-4/CH4-PBE0_TC_LRC.inp b/tests/QS/regtest-hybrid-4/CH4-PBE0_TC_LRC.inp index c9d0955ce2..853bee23bf 100644 --- a/tests/QS/regtest-hybrid-4/CH4-PBE0_TC_LRC.inp +++ b/tests/QS/regtest-hybrid-4/CH4-PBE0_TC_LRC.inp @@ -1,3 +1,12 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH4-PBE0_TC_LRC + RUN_TYPE ENERGY_FORCE + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -7,50 +16,50 @@ CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &PBE_HOLE_T_C_LR - CUTOFF_RADIUS 2.0 - SCALE_X 0.25 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &PBE_HOLE_T_C_LR CUTOFF_RADIUS 2.0 - T_C_G_DATA t_c_g.dat - &END - FRACTION 0.25 - &END + SCALE_X 0.25 + &END PBE_HOLE_T_C_LR + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -59,11 +68,11 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 + C 0.0000 0.0000 0.0000 + H 0.6297 0.6297 0.6297 + H -0.6297 -0.6297 0.6297 + H -0.6297 0.6297 -0.6297 + H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH @@ -72,14 +81,6 @@ H 0.6297 -0.6297 -0.6297 &KIND C BASIS_SET SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q4 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH4-PBE0_TC_LRC - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY_FORCE - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-hybrid-4/H2_PW_HFX.inp b/tests/QS/regtest-hybrid-4/H2_PW_HFX.inp index 730cfc7b73..21a91cb72a 100644 --- a/tests/QS/regtest-hybrid-4/H2_PW_HFX.inp +++ b/tests/QS/regtest-hybrid-4/H2_PW_HFX.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2_PW_HFX + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -6,42 +12,42 @@ CUTOFF 50 NGRIDS 1 &RS_GRID - DISTRIBUTION_TYPE DISTRIBUTED - &END + DISTRIBUTION_TYPE DISTRIBUTED + &END RS_GRID &END MGRID - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &END + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &END POISSON &QS ! EPS_DEFAULT 1.0E-16 METHOD GPW &END QS &SCF - &OT on - PRECONDITIONER FULL_ALL - &END OT EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 1 SCF_GUESS ATOMIC + &OT on + PRECONDITIONER FULL_ALL + &END OT &END SCF &XC + &HF + PW_HFX TRUE + &INTERACTION_POTENTIAL + POTENTIAL_TYPE COULOMB + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 100 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-14 + SCREEN_ON_INITIAL_P FALSE + &END SCREENING + &END HF &XC_FUNCTIONAL NONE &END XC_FUNCTIONAL - &HF - &SCREENING - EPS_SCHWARZ 1.0E-14 - SCREEN_ON_INITIAL_P FALSE - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB - &END - &MEMORY - MAX_MEMORY 100 - &END - PW_HFX TRUE - &END &END XC &END DFT &SUBSYS @@ -49,21 +55,16 @@ ABC 25.0 25.0 25.0 &END CELL &COORD -H 0.0 0.0 0.0 -H 0.0 0.0 0.8 - &END + H 0.0 0.0 0.0 + H 0.0 0.0 0.8 + &END COORD &KIND H POTENTIAL GTH-PBE-q1 &BASIS - 1 - 1 0 0 1 1 - 0.5 1.0 - &END + 1 + 1 0 0 1 1 + 0.5 1.0 + &END BASIS &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2_PW_HFX - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-hybrid-4/Ne-periodic-shortrange.inp b/tests/QS/regtest-hybrid-4/Ne-periodic-shortrange.inp index 61c8803995..442373ee96 100644 --- a/tests/QS/regtest-hybrid-4/Ne-periodic-shortrange.inp +++ b/tests/QS/regtest-hybrid-4/Ne-periodic-shortrange.inp @@ -1,3 +1,10 @@ +&GLOBAL + ! TRACE + PRINT_LEVEL MEDIUM + PROJECT NE-hybrid-HSE06-lda + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -8,39 +15,39 @@ REL_CUTOFF 50 &END MGRID &QS - METHOD GAPW EPS_DEFAULT 1.0E-12 + METHOD GAPW &END QS &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC MAX_SCF 15 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL - &XWPBE - SCALE_X -0.25 - SCALE_X0 1.0 - OMEGA 0.11 - &END - &PBE - SCALE_X 0.0 - SCALE_C 1.0 - &END PBE - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + OMEGA 0.11 + POTENTIAL_TYPE SHORTRANGE + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 10 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-3 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE SHORTRANGE + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.0 + &END PBE + &XWPBE OMEGA 0.11 - &END - &MEMORY - MAX_MEMORY 10 - &END - FRACTION 0.25 - &END + SCALE_X -0.25 + SCALE_X0 1.0 + &END XWPBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -48,12 +55,12 @@ ABC 6.0 6.0 12.0 &END CELL &COORD - Ne 0.000000 0.000000 0.000000 - Ne 0.000000 0.000000 2.000000 - Ne 0.000000 0.000000 4.000000 - Ne 0.000000 0.000000 6.000000 - Ne 0.000000 0.000000 8.000000 - Ne 0.000000 0.000000 10.000000 + Ne 0.000000 0.000000 0.000000 + Ne 0.000000 0.000000 2.000000 + Ne 0.000000 0.000000 4.000000 + Ne 0.000000 0.000000 6.000000 + Ne 0.000000 0.000000 8.000000 + Ne 0.000000 0.000000 10.000000 &END COORD &KIND Ne BASIS_SET 6-31Gxx @@ -61,9 +68,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT NE-hybrid-HSE06-lda -! TRACE - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-hybrid-4/Ne_hybrid-rcam-b3lyp_tc.inp b/tests/QS/regtest-hybrid-4/Ne_hybrid-rcam-b3lyp_tc.inp index b8af1f9bc4..f2d4e305a2 100644 --- a/tests/QS/regtest-hybrid-4/Ne_hybrid-rcam-b3lyp_tc.inp +++ b/tests/QS/regtest-hybrid-4/Ne_hybrid-rcam-b3lyp_tc.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT Ne-hybrid-rcam-b3lyp + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -11,49 +17,49 @@ METHOD GAPW &END QS &SCF - &OT on - PRECONDITIONER FULL_ALL - &END OT EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 1 SCF_GUESS ATOMIC + &OT on + PRECONDITIONER FULL_ALL + &END OT &END SCF &XC - DENSITY_CUTOFF 1.0E-9 + DENSITY_CUTOFF 1.0E-9 GRADIENT_CUTOFF 1.0E-9 + &HF + &INTERACTION_POTENTIAL + ! should be cell L/2 but large enough for the erf to decay + CUTOFF_RADIUS 2.5 + OMEGA 0.33 + POTENTIAL_TYPE MIX_CL_TRUNC + SCALE_COULOMB 0.18352 + SCALE_LONGRANGE 0.94979 + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 100 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-7 + &END SCREENING + &END HF &XC_FUNCTIONAL &BECKE88 SCALE_X 0.95238 - &END + &END BECKE88 &BECKE88_LR OMEGA 0.33 SCALE_X -0.94979 - &END + &END BECKE88_LR &LYP SCALE_C 1.0 - &END + &END LYP &XALPHA SCALE_X -0.13590 - &END + &END XALPHA &END XC_FUNCTIONAL - &HF - &SCREENING - EPS_SCHWARZ 1.0E-7 - &END - &MEMORY - MAX_MEMORY 100 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE MIX_CL_TRUNC - OMEGA 0.33 - SCALE_LONGRANGE 0.94979 - SCALE_COULOMB 0.18352 - ! should be cell L/2 but large enough for the erf to decay - CUTOFF_RADIUS 2.5 - T_C_G_DATA t_c_g.dat - &END - &END &END XC &END DFT &SUBSYS @@ -69,8 +75,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Ne-hybrid-rcam-b3lyp - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-hybrid-4/farming-1.inp b/tests/QS/regtest-hybrid-4/farming-1.inp index c489289a51..bb7cae9458 100644 --- a/tests/QS/regtest-hybrid-4/farming-1.inp +++ b/tests/QS/regtest-hybrid-4/farming-1.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT farming-1 PROGRAM FARMING + PROJECT farming-1 RUN_TYPE NONE &END GLOBAL + &FARMING NGROUP 1 &JOB diff --git a/tests/QS/regtest-hybrid-4/fast.inp b/tests/QS/regtest-hybrid-4/fast.inp index e1df50ad2c..91907cb42d 100644 --- a/tests/QS/regtest-hybrid-4/fast.inp +++ b/tests/QS/regtest-hybrid-4/fast.inp @@ -1,3 +1,11 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT CH4-PBE0_TC + RUN_TYPE ENERGY_FORCE + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL &FORCE_EVAL METHOD Quickstep @@ -8,44 +16,44 @@ CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-1 - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - T_C_G_DATA t_c_g.dat - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -54,11 +62,11 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 + C 0.0000 0.0000 0.0000 + H 0.6297 0.6297 0.6297 + H -0.6297 -0.6297 0.6297 + H -0.6297 0.6297 -0.6297 + H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH @@ -67,14 +75,6 @@ H 0.6297 -0.6297 -0.6297 &KIND C BASIS_SET SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q4 - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH4-PBE0_TC - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY_FORCE - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-hybrid-4/wB97X-V.inp b/tests/QS/regtest-hybrid-4/wB97X-V.inp index 74e5d67ab5..7d7a353f19 100644 --- a/tests/QS/regtest-hybrid-4/wB97X-V.inp +++ b/tests/QS/regtest-hybrid-4/wB97X-V.inp @@ -1,3 +1,12 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2-test + RUN_TYPE ENERGY_FORCE + &TIMINGS + THRESHOLD 0.000000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -7,54 +16,54 @@ CUTOFF 100 REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-12 - EPS_FILTER_MATRIX 0.0e0 - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + EPS_FILTER_MATRIX 0.0e0 + EPS_PGF_ORB 1.0E-12 + METHOD GPW + &END QS &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC MAX_SCF 10 + SCF_GUESS ATOMIC &OT ON - &END + &END OT &END SCF &XC + &HF + FRACTION 1.000 + &INTERACTION_POTENTIAL + OMEGA 0.30 + POTENTIAL_TYPE MIX_CL + SCALE_COULOMB 0.167 + SCALE_LONGRANGE 0.833 + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 10 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-10 + &END SCREENING + &END HF + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL NON_LOCAL + &NON_LOCAL + CUTOFF 40 + KERNEL_FILE_NAME rVV10_kernel_table.dat + PARAMETERS 6.3 0.0093 + SCALE 1.0 + TYPE RVV10 + VERBOSE_OUTPUT + &END NON_LOCAL + &END VDW_POTENTIAL &XC_FUNCTIONAL &HYB_GGA_XC_WB97X_V &END HYB_GGA_XC_WB97X_V &END XC_FUNCTIONAL - &HF - FRACTION 1.000 - &SCREENING - EPS_SCHWARZ 1.0E-10 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE MIX_CL - SCALE_COULOMB 0.167 - SCALE_LONGRANGE 0.833 - OMEGA 0.30 - &END - &MEMORY - MAX_MEMORY 10 - &END - &END - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL NON_LOCAL - &NON_LOCAL - TYPE RVV10 - PARAMETERS 6.3 0.0093 - VERBOSE_OUTPUT - KERNEL_FILE_NAME rVV10_kernel_table.dat - CUTOFF 40 - SCALE 1.0 - &END NON_LOCAL - &END vdW_POTENTIAL - &END XC + &END XC &END DFT &SUBSYS &CELL @@ -62,8 +71,8 @@ PERIODIC NONE &END CELL &COORD -H 0.0000 0.3628 0.0000 -H 0.0000 -0.3628 0.0000 + H 0.0000 0.3628 0.0000 + H 0.0000 -0.3628 0.0000 &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH @@ -71,11 +80,3 @@ H 0.0000 -0.3628 0.0000 &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2-test - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY_FORCE - &TIMINGS - THRESHOLD 0.000000001 - &END -&END GLOBAL diff --git a/tests/QS/regtest-iao/ch2o.inp b/tests/QS/regtest-iao/ch2o.inp index 881777778f..c892e750d0 100644 --- a/tests/QS/regtest-iao/ch2o.inp +++ b/tests/QS/regtest-iao/ch2o.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT IAO + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -7,59 +13,55 @@ &MGRID CUTOFF 200 &END MGRID + &PRINT + &IAO_ANALYSIS + ATOMIC_CHARGES + EPS_OCC 0.0 + EPS_SVD 0.0 + &BOND_ORBITALS + &CHARGE_CENTER + POSITION_OPERATOR_BERRY F + &END CHARGE_CENTER + &IBO_CUBES + STATE_LIST 1 + STRIDE 3 3 3 + &END IBO_CUBES + &IBO_MOLDEN + &END IBO_MOLDEN + &END BOND_ORBITALS + &IAO_CUBES ON + ATOM_LIST 2 3 + STRIDE 3 3 3 + &END IAO_CUBES + &IAO_MOLDEN ON + &END IAO_MOLDEN + &ONE_CENTER_EXPANSION + LMAX 5 + &END ONE_CENTER_EXPANSION + &END IAO_ANALYSIS + &END PRINT &QS EPS_DEFAULT 1.E-12 &END QS &SCF EPS_SCF 1.0E-5 SCF_GUESS ATOMIC - &END + &END SCF &XC - &XC_FUNCTIONAL PADE - &END + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL &END XC - &PRINT - &IAO_ANALYSIS - EPS_SVD 0.0 - EPS_OCC 0.0 - ATOMIC_CHARGES - &IAO_MOLDEN ON - &END IAO_MOLDEN - &IAO_CUBES ON - STRIDE 3 3 3 - ATOM_LIST 2 3 - &END IAO_CUBES - &ONE_CENTER_EXPANSION - LMAX 5 - &END ONE_CENTER_EXPANSION - &BOND_ORBITALS - &CHARGE_CENTER - POSITION_OPERATOR_BERRY F - &END CHARGE_CENTER - &IBO_MOLDEN - &END IBO_MOLDEN - &IBO_CUBES - STRIDE 3 3 3 - STATE_LIST 1 - &END IBO_CUBES - &END BOND_ORBITALS - &END - &END &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.094933 -0.000368 0.895642 - C -0.031077 -0.000121 -0.307326 - H -0.090437 0.947608 -0.895642 - H -0.094933 -0.947608 -0.895562 + O 0.094933 -0.000368 0.895642 + C -0.031077 -0.000121 -0.307326 + H -0.090437 0.947608 -0.895642 + H -0.094933 -0.947608 -0.895562 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE BASIS_SET MIN min-pbe @@ -74,10 +76,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT IAO - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-iao/gapw.inp b/tests/QS/regtest-iao/gapw.inp index 2393f4d976..0e4408e23a 100644 --- a/tests/QS/regtest-iao/gapw.inp +++ b/tests/QS/regtest-iao/gapw.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT IAO + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -6,60 +12,56 @@ &MGRID CUTOFF 200 &END MGRID + &PRINT + &IAO_ANALYSIS + ATOMIC_CHARGES + EPS_OCC 0.0 + EPS_SVD 0.0 + &BOND_ORBITALS + &CHARGE_CENTER + POSITION_OPERATOR_BERRY F + &END CHARGE_CENTER + &IBO_CUBES + STATE_LIST 1 + STRIDE 3 3 3 + &END IBO_CUBES + &IBO_MOLDEN + &END IBO_MOLDEN + &END BOND_ORBITALS + &IAO_CUBES + ATOM_LIST 1 4 + STRIDE 3 3 3 + &END IAO_CUBES + &IAO_MOLDEN + &END IAO_MOLDEN + &ONE_CENTER_EXPANSION + LMAX 5 + &END ONE_CENTER_EXPANSION + &END IAO_ANALYSIS + &END PRINT &QS - METHOD GAPW EPS_DEFAULT 1.E-12 + METHOD GAPW &END QS &SCF EPS_SCF 1.0E-5 SCF_GUESS ATOMIC - &END + &END SCF &XC - &XC_FUNCTIONAL PADE - &END + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL &END XC - &PRINT - &IAO_ANALYSIS - EPS_SVD 0.0 - EPS_OCC 0.0 - ATOMIC_CHARGES - &IAO_MOLDEN - &END IAO_MOLDEN - &IAO_CUBES - ATOM_LIST 1 4 - STRIDE 3 3 3 - &END IAO_CUBES - &ONE_CENTER_EXPANSION - LMAX 5 - &END ONE_CENTER_EXPANSION - &BOND_ORBITALS - &CHARGE_CENTER - POSITION_OPERATOR_BERRY F - &END CHARGE_CENTER - &IBO_MOLDEN - &END IBO_MOLDEN - &IBO_CUBES - STRIDE 3 3 3 - STATE_LIST 1 - &END IBO_CUBES - &END BOND_ORBITALS - &END - &END &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.094933 -0.000368 0.895642 - C -0.031077 -0.000121 -0.307326 - H -0.090437 0.947608 -0.895642 - H -0.094933 -0.947608 -0.895562 + O 0.094933 -0.000368 0.895642 + C -0.031077 -0.000121 -0.307326 + H -0.090437 0.947608 -0.895642 + H -0.094933 -0.947608 -0.895562 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-ALL POTENTIAL ALL @@ -72,10 +74,9 @@ BASIS_SET DZVP-ALL POTENTIAL ALL &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT IAO - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-kg/H2-libxc-diag.inp b/tests/QS/regtest-kg/H2-libxc-diag.inp index fc06d02aba..187f8e2644 100644 --- a/tests/QS/regtest-kg/H2-libxc-diag.inp +++ b/tests/QS/regtest-kg/H2-libxc-diag.inp @@ -1,46 +1,53 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2-LIBXC + RUN_TYPE ENERGY + ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 100 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END - SKIP_LOAD_BALANCE_DISTRIBUTED - &END MGRID - &QS - EPS_DEFAULT 1.0E-06 - ! LS_SCF - KG_METHOD - &END QS - &LS_SCF - MAX_SCF 1 - EPS_FILTER 1.0E-5 - EPS_SCF 1.0E-6 - MU -0.1 - PURIFICATION_METHOD TRS4 - &END &KG_METHOD &XC &XC_FUNCTIONAL &GGA_K_LLP - &END - &END + &END GGA_K_LLP + &END XC_FUNCTIONAL &XC_GRID XC_DERIV SPLINE2 - &END + &END XC_GRID &END XC &END KG_METHOD + &LS_SCF + EPS_FILTER 1.0E-5 + EPS_SCF 1.0E-6 + MAX_SCF 1 + MU -0.1 + PURIFICATION_METHOD TRS4 + &END LS_SCF + &MGRID + CUTOFF 100 + SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID + &END MGRID + &QS + EPS_DEFAULT 1.0E-06 + ! LS_SCF + KG_METHOD + &END QS &XC &XC_FUNCTIONAL &PADE - &END - &END + &END PADE + &END XC_FUNCTIONAL &XC_GRID XC_DERIV SPLINE2 - &END + &END XC_GRID &END XC &END DFT &SUBSYS @@ -61,9 +68,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2-LIBXC - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -&END GLOBAL diff --git a/tests/QS/regtest-kg/H2-libxc-ot.inp b/tests/QS/regtest-kg/H2-libxc-ot.inp index 5f342ef3a2..f215f31191 100644 --- a/tests/QS/regtest-kg/H2-libxc-ot.inp +++ b/tests/QS/regtest-kg/H2-libxc-ot.inp @@ -1,50 +1,57 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2-LIBXC + RUN_TYPE ENERGY + ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 100 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END - SKIP_LOAD_BALANCE_DISTRIBUTED - &END MGRID - &QS - EPS_DEFAULT 1.0E-06 - ! LS_SCF - KG_METHOD - &END QS - &SCF - &OT - &END - &END - &LS_SCF - MAX_SCF 1 - EPS_FILTER 1.0E-5 - EPS_SCF 1.0E-6 - MU -0.1 - PURIFICATION_METHOD TRS4 - &END &KG_METHOD &XC &XC_FUNCTIONAL &GGA_K_LLP - &END - &END + &END GGA_K_LLP + &END XC_FUNCTIONAL &XC_GRID XC_DERIV SPLINE2 - &END + &END XC_GRID &END XC &END KG_METHOD + &LS_SCF + EPS_FILTER 1.0E-5 + EPS_SCF 1.0E-6 + MAX_SCF 1 + MU -0.1 + PURIFICATION_METHOD TRS4 + &END LS_SCF + &MGRID + CUTOFF 100 + SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID + &END MGRID + &QS + EPS_DEFAULT 1.0E-06 + ! LS_SCF + KG_METHOD + &END QS + &SCF + &OT + &END OT + &END SCF &XC &XC_FUNCTIONAL &PADE - &END - &END + &END PADE + &END XC_FUNCTIONAL &XC_GRID XC_DERIV SPLINE2 - &END + &END XC_GRID &END XC &END DFT &SUBSYS @@ -65,9 +72,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2-LIBXC - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -&END GLOBAL diff --git a/tests/QS/regtest-kg/H2-libxc.inp b/tests/QS/regtest-kg/H2-libxc.inp index 3e44dd3797..7611c1a2d9 100644 --- a/tests/QS/regtest-kg/H2-libxc.inp +++ b/tests/QS/regtest-kg/H2-libxc.inp @@ -1,46 +1,53 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2-LIBXC + RUN_TYPE ENERGY + ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 100 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END - SKIP_LOAD_BALANCE_DISTRIBUTED - &END MGRID - &QS - EPS_DEFAULT 1.0E-06 - LS_SCF - KG_METHOD - &END QS - &LS_SCF - MAX_SCF 20 - EPS_FILTER 1.0E-12 - EPS_SCF 1.0E-6 - MU -0.1 - PURIFICATION_METHOD TRS4 - &END &KG_METHOD &XC &XC_FUNCTIONAL &GGA_K_LLP - &END - &END + &END GGA_K_LLP + &END XC_FUNCTIONAL &XC_GRID XC_DERIV SPLINE2 - &END + &END XC_GRID &END XC &END KG_METHOD + &LS_SCF + EPS_FILTER 1.0E-12 + EPS_SCF 1.0E-6 + MAX_SCF 20 + MU -0.1 + PURIFICATION_METHOD TRS4 + &END LS_SCF + &MGRID + CUTOFF 100 + SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID + &END MGRID + &QS + EPS_DEFAULT 1.0E-06 + KG_METHOD + LS_SCF + &END QS &XC &XC_FUNCTIONAL &PADE - &END - &END + &END PADE + &END XC_FUNCTIONAL &XC_GRID XC_DERIV SPLINE2 - &END + &END XC_GRID &END XC &END DFT &SUBSYS @@ -61,9 +68,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2-LIBXC - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -&END GLOBAL diff --git a/tests/QS/regtest-kg/H2-none.inp b/tests/QS/regtest-kg/H2-none.inp index 027fcbdc16..3e3ad0ed7d 100644 --- a/tests/QS/regtest-kg/H2-none.inp +++ b/tests/QS/regtest-kg/H2-none.inp @@ -1,42 +1,63 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2 + RUN_TYPE MD + ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW +&END GLOBAL + +&MOTION + &MD + STEPS 3 + TEMPERATURE 300 + &PRINT + &ENERGY + &EACH + MD 1 + &END EACH + &END ENERGY + &END PRINT + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &KG_METHOD + TNADD_METHOD NONE + &END KG_METHOD + &LS_SCF + EPS_FILTER 1.0E-6 + EPS_SCF 1.0E-7 + MAX_SCF 40 + MU -0.1 + PURIFICATION_METHOD TRS4 + &END LS_SCF &MGRID CUTOFF 100 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID - &KG_METHOD - TNADD_METHOD NONE - &END KG_METHOD &QS EPS_DEFAULT 5.8E-9 - LS_SCF KG_METHOD + LS_SCF &END QS - &LS_SCF - MAX_SCF 40 - EPS_FILTER 1.0E-6 - EPS_SCF 1.0E-7 - MU -0.1 - PURIFICATION_METHOD TRS4 - &END &SCF EPS_SCF 1.0E-8 SCF_GUESS ATOMIC - &END + &END SCF &XC &XC_FUNCTIONAL &PADE - &END - &END + &END PADE + &END XC_FUNCTIONAL &XC_GRID XC_DERIV SPLINE2 - &END + &END XC_GRID &END XC &END DFT &SUBSYS @@ -57,22 +78,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - TEMPERATURE 300 - STEPS 3 - &PRINT - &ENERGY - &EACH - MD 1 - &END - &END - &END - &END -&END -&GLOBAL - PROJECT H2 - RUN_TYPE MD - PRINT_LEVEL MEDIUM - ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -&END GLOBAL diff --git a/tests/QS/regtest-kg/H2_H2O-kglri.inp b/tests/QS/regtest-kg/H2_H2O-kglri.inp index 181d7b3382..a47c93c762 100644 --- a/tests/QS/regtest-kg/H2_H2O-kglri.inp +++ b/tests/QS/regtest-kg/H2_H2O-kglri.inp @@ -1,65 +1,71 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2 + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PRINT - &FORCES - &END - &END &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 400 - &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 5.0E-14 - EPS_KG_ORB 1.0E-6 - LS_SCF - KG_METHOD - &END QS - &LS_SCF - MAX_SCF 40 - EPS_FILTER 1.0E-6 - EPS_SCF 1.0E-7 - MU -0.1 - PURIFICATION_METHOD TRS4 - &END - &SCF - EPS_SCF 1.0E-5 - MAX_SCF 50 - &END &KG_METHOD + INTEGRATION_GRID SMALL + TNADD_METHOD RI_EMBEDDING + &LRIGPW + EPS_O3_INT 1.e-14 + RI_STATISTIC T + &END LRIGPW &XC &XC_FUNCTIONAL &KE_GGA FUNCTIONAL T92 - &END - &END + &END KE_GGA + &END XC_FUNCTIONAL &END XC - TNADD_METHOD RI_EMBEDDING - INTEGRATION_GRID SMALL - &LRIGPW - RI_STATISTIC T - EPS_O3_INT 1.e-14 - &END LRIGPW &END KG_METHOD + &LS_SCF + EPS_FILTER 1.0E-6 + EPS_SCF 1.0E-7 + MAX_SCF 40 + MU -0.1 + PURIFICATION_METHOD TRS4 + &END LS_SCF + &MGRID + CUTOFF 400 + &END MGRID + &QS + EPS_DEFAULT 5.0E-14 + EPS_KG_ORB 1.0E-6 + KG_METHOD + LS_SCF + METHOD GPW + &END QS + &SCF + EPS_SCF 1.0E-5 + MAX_SCF 50 + &END SCF &XC &XC_FUNCTIONAL &PADE - &END - &END + &END PADE + &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 4.0 6.0 3.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O - H 2.000000 2.500000 0.000000 H2 - H 2.000000 -2.500000 0.000000 H2 + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O + H 2.000000 2.500000 0.000000 H2 + H 2.000000 -2.500000 0.000000 H2 &END COORD &KIND H BASIS_SET DZVP-MOLOPT-GTH @@ -71,8 +77,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2 - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-kg/H2_H2O-lri.inp b/tests/QS/regtest-kg/H2_H2O-lri.inp index a9e78a78bb..7f19266e67 100644 --- a/tests/QS/regtest-kg/H2_H2O-lri.inp +++ b/tests/QS/regtest-kg/H2_H2O-lri.inp @@ -1,68 +1,74 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2 + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PRINT - &FORCES - &END - &END &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 400 - &END MGRID - &QS - METHOD LRIGPW - EPS_DEFAULT 5.0E-14 - EPS_KG_ORB 1.0E-6 - LS_SCF - KG_METHOD - &LRIGPW - RI_STATISTIC T - EPS_O3_INT 1.e-14 - PPL_RI F - EXACT_1C_TERMS F - DISTANT_PAIR_APPROXIMATION T - DISTANT_PAIR_METHOD LW - DISTANT_PAIR_RADII 6.0 10.0 - &END LRIGPW - &END QS - &LS_SCF - MAX_SCF 40 - EPS_FILTER 1.0E-6 - EPS_SCF 1.0E-7 - MU -0.1 - PURIFICATION_METHOD TRS4 - &END - &SCF - EPS_SCF 1.0E-5 - MAX_SCF 50 - &END &KG_METHOD &XC &XC_FUNCTIONAL &KE_GGA FUNCTIONAL T92 - &END - &END + &END KE_GGA + &END XC_FUNCTIONAL &END XC &END KG_METHOD + &LS_SCF + EPS_FILTER 1.0E-6 + EPS_SCF 1.0E-7 + MAX_SCF 40 + MU -0.1 + PURIFICATION_METHOD TRS4 + &END LS_SCF + &MGRID + CUTOFF 400 + &END MGRID + &QS + EPS_DEFAULT 5.0E-14 + EPS_KG_ORB 1.0E-6 + KG_METHOD + LS_SCF + METHOD LRIGPW + &LRIGPW + DISTANT_PAIR_APPROXIMATION T + DISTANT_PAIR_METHOD LW + DISTANT_PAIR_RADII 6.0 10.0 + EPS_O3_INT 1.e-14 + EXACT_1C_TERMS F + PPL_RI F + RI_STATISTIC T + &END LRIGPW + &END QS + &SCF + EPS_SCF 1.0E-5 + MAX_SCF 50 + &END SCF &XC &XC_FUNCTIONAL &PADE - &END - &END + &END PADE + &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 4.0 6.0 3.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O - H 2.000000 2.500000 0.000000 H2 - H 2.000000 -2.500000 0.000000 H2 + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O + H 2.000000 2.500000 0.000000 H2 + H 2.000000 -2.500000 0.000000 H2 &END COORD &KIND H BASIS_SET DZVP-MOLOPT-GTH @@ -74,8 +80,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2 - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-kg/H2_H2O-vdW.inp b/tests/QS/regtest-kg/H2_H2O-vdW.inp index 772d602eb4..1ed6daa5d4 100644 --- a/tests/QS/regtest-kg/H2_H2O-vdW.inp +++ b/tests/QS/regtest-kg/H2_H2O-vdW.inp @@ -1,67 +1,73 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 100 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END - SKIP_LOAD_BALANCE_DISTRIBUTED - &END MGRID - &QS - EPS_DEFAULT 5.8E-9 - EPS_KG_ORB 1.0E-6 - LS_SCF - KG_METHOD - &END QS - &LS_SCF - MAX_SCF 40 - EPS_FILTER 1.0E-6 - EPS_SCF 1.0E-7 - MU -0.1 - PURIFICATION_METHOD TRS4 - &END - &SCF - EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC - &END &KG_METHOD &XC &XC_FUNCTIONAL &KE_GGA FUNCTIONAL LLP - &END - &END + &END KE_GGA + &END XC_FUNCTIONAL &XC_GRID XC_DERIV SPLINE2 - &END + &END XC_GRID &END XC &END KG_METHOD + &LS_SCF + EPS_FILTER 1.0E-6 + EPS_SCF 1.0E-7 + MAX_SCF 40 + MU -0.1 + PURIFICATION_METHOD TRS4 + &END LS_SCF + &MGRID + CUTOFF 100 + SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID + &END MGRID + &QS + EPS_DEFAULT 5.8E-9 + EPS_KG_ORB 1.0E-6 + KG_METHOD + LS_SCF + &END QS + &SCF + EPS_SCF 1.0E-8 + SCF_GUESS ATOMIC + &END SCF &XC + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL PAIR_POTENTIAL + &PAIR_POTENTIAL + CALCULATE_C9_TERM .FALSE. + MOLECULE_CORRECTION .TRUE. + MOLECULE_CORRECTION_C8 1.0 + PARAMETER_FILE_NAME dftd3.dat + REFERENCE_FUNCTIONAL PBE + R_CUTOFF 8. + TYPE DFTD3 + VERBOSE_OUTPUT + &PRINT_DFTD + &END PRINT_DFTD + &END PAIR_POTENTIAL + &END VDW_POTENTIAL &XC_FUNCTIONAL &PADE - &END - &END + &END PADE + &END XC_FUNCTIONAL &XC_GRID XC_DERIV SPLINE2 - &END - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL PAIR_POTENTIAL - &PAIR_POTENTIAL - TYPE DFTD3 - CALCULATE_C9_TERM .FALSE. - PARAMETER_FILE_NAME dftd3.dat - VERBOSE_OUTPUT - REFERENCE_FUNCTIONAL PBE - MOLECULE_CORRECTION .TRUE. - MOLECULE_CORRECTION_C8 1.0 - R_CUTOFF 8. - &PRINT_DFTD - &END - &END PAIR_POTENTIAL - &END vdW_POTENTIAL + &END XC_GRID &END XC &END DFT &SUBSYS @@ -69,11 +75,11 @@ ABC 4.0 6.0 3.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O - H 2.000000 2.500000 0.000000 H2 - H 2.000000 -2.500000 0.000000 H2 + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O + H 2.000000 2.500000 0.000000 H2 + H 2.000000 -2.500000 0.000000 H2 &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH @@ -85,8 +91,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2 - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-kg/H2_H2O-xcLC.inp b/tests/QS/regtest-kg/H2_H2O-xcLC.inp index 87d42074a4..cd49e1e59c 100644 --- a/tests/QS/regtest-kg/H2_H2O-xcLC.inp +++ b/tests/QS/regtest-kg/H2_H2O-xcLC.inp @@ -1,52 +1,59 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2 + RUN_TYPE ENERGY + ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 100 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END - SKIP_LOAD_BALANCE_DISTRIBUTED - &END MGRID - &QS - EPS_DEFAULT 5.8E-9 - EPS_KG_ORB 1.0E-6 - LS_SCF - KG_METHOD - &END QS - &LS_SCF - MAX_SCF 40 - EPS_FILTER 1.0E-6 - EPS_SCF 1.0E-7 - MU -0.1 - PURIFICATION_METHOD TRS4 - &END - &SCF - EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC - &END &KG_METHOD &XC &XC_FUNCTIONAL &KE_GGA FUNCTIONAL LC - &END - &END + &END KE_GGA + &END XC_FUNCTIONAL &XC_GRID XC_DERIV SPLINE2 - &END + &END XC_GRID &END XC &END KG_METHOD + &LS_SCF + EPS_FILTER 1.0E-6 + EPS_SCF 1.0E-7 + MAX_SCF 40 + MU -0.1 + PURIFICATION_METHOD TRS4 + &END LS_SCF + &MGRID + CUTOFF 100 + SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID + &END MGRID + &QS + EPS_DEFAULT 5.8E-9 + EPS_KG_ORB 1.0E-6 + KG_METHOD + LS_SCF + &END QS + &SCF + EPS_SCF 1.0E-8 + SCF_GUESS ATOMIC + &END SCF &XC &XC_FUNCTIONAL &PADE - &END - &END + &END PADE + &END XC_FUNCTIONAL &XC_GRID XC_DERIV SPLINE2 - &END + &END XC_GRID &END XC &END DFT &SUBSYS @@ -54,11 +61,11 @@ ABC 4.0 6.0 3.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O - H 2.000000 2.500000 0.000000 H2 - H 2.000000 -2.500000 0.000000 H2 + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O + H 2.000000 2.500000 0.000000 H2 + H 2.000000 -2.500000 0.000000 H2 &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH @@ -70,9 +77,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2 - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -&END GLOBAL diff --git a/tests/QS/regtest-kg/H2_H2O-xcLLP.inp b/tests/QS/regtest-kg/H2_H2O-xcLLP.inp index ea7484a176..9c385a203e 100644 --- a/tests/QS/regtest-kg/H2_H2O-xcLLP.inp +++ b/tests/QS/regtest-kg/H2_H2O-xcLLP.inp @@ -1,52 +1,59 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2 + RUN_TYPE ENERGY + ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 100 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END - SKIP_LOAD_BALANCE_DISTRIBUTED - &END MGRID - &QS - EPS_DEFAULT 5.8E-9 - EPS_KG_ORB 1.0E-6 - LS_SCF - KG_METHOD - &END QS - &LS_SCF - MAX_SCF 40 - EPS_FILTER 1.0E-6 - EPS_SCF 1.0E-7 - MU -0.1 - PURIFICATION_METHOD TRS4 - &END - &SCF - EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC - &END &KG_METHOD &XC &XC_FUNCTIONAL &KE_GGA FUNCTIONAL LLP - &END - &END + &END KE_GGA + &END XC_FUNCTIONAL &XC_GRID XC_DERIV SPLINE2 - &END + &END XC_GRID &END XC &END KG_METHOD + &LS_SCF + EPS_FILTER 1.0E-6 + EPS_SCF 1.0E-7 + MAX_SCF 40 + MU -0.1 + PURIFICATION_METHOD TRS4 + &END LS_SCF + &MGRID + CUTOFF 100 + SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID + &END MGRID + &QS + EPS_DEFAULT 5.8E-9 + EPS_KG_ORB 1.0E-6 + KG_METHOD + LS_SCF + &END QS + &SCF + EPS_SCF 1.0E-8 + SCF_GUESS ATOMIC + &END SCF &XC &XC_FUNCTIONAL &PADE - &END - &END + &END PADE + &END XC_FUNCTIONAL &XC_GRID XC_DERIV SPLINE2 - &END + &END XC_GRID &END XC &END DFT &SUBSYS @@ -54,11 +61,11 @@ ABC 4.0 6.0 3.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O - H 2.000000 2.500000 0.000000 H2 - H 2.000000 -2.500000 0.000000 H2 + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O + H 2.000000 2.500000 0.000000 H2 + H 2.000000 -2.500000 0.000000 H2 &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH @@ -70,9 +77,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2 - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -&END GLOBAL diff --git a/tests/QS/regtest-kg/H2_H2O-xcPW86.inp b/tests/QS/regtest-kg/H2_H2O-xcPW86.inp index 9682922ca2..d776632b72 100644 --- a/tests/QS/regtest-kg/H2_H2O-xcPW86.inp +++ b/tests/QS/regtest-kg/H2_H2O-xcPW86.inp @@ -1,52 +1,59 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2 + RUN_TYPE ENERGY + ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 100 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END - SKIP_LOAD_BALANCE_DISTRIBUTED - &END MGRID - &QS - EPS_DEFAULT 5.8E-9 - EPS_KG_ORB 1.0E-6 - LS_SCF - KG_METHOD - &END QS - &LS_SCF - MAX_SCF 40 - EPS_FILTER 1.0E-6 - EPS_SCF 1.0E-7 - MU -0.1 - PURIFICATION_METHOD TRS4 - &END - &SCF - EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC - &END &KG_METHOD &XC &XC_FUNCTIONAL &KE_GGA FUNCTIONAL PW86 - &END - &END + &END KE_GGA + &END XC_FUNCTIONAL &XC_GRID XC_DERIV SPLINE2 - &END + &END XC_GRID &END XC &END KG_METHOD + &LS_SCF + EPS_FILTER 1.0E-6 + EPS_SCF 1.0E-7 + MAX_SCF 40 + MU -0.1 + PURIFICATION_METHOD TRS4 + &END LS_SCF + &MGRID + CUTOFF 100 + SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID + &END MGRID + &QS + EPS_DEFAULT 5.8E-9 + EPS_KG_ORB 1.0E-6 + KG_METHOD + LS_SCF + &END QS + &SCF + EPS_SCF 1.0E-8 + SCF_GUESS ATOMIC + &END SCF &XC &XC_FUNCTIONAL &PADE - &END - &END + &END PADE + &END XC_FUNCTIONAL &XC_GRID XC_DERIV SPLINE2 - &END + &END XC_GRID &END XC &END DFT &SUBSYS @@ -54,11 +61,11 @@ ABC 4.0 6.0 3.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O - H 2.000000 2.500000 0.000000 H2 - H 2.000000 -2.500000 0.000000 H2 + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O + H 2.000000 2.500000 0.000000 H2 + H 2.000000 -2.500000 0.000000 H2 &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH @@ -70,9 +77,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2 - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -&END GLOBAL diff --git a/tests/QS/regtest-kg/H2_H2O-xcPW91.inp b/tests/QS/regtest-kg/H2_H2O-xcPW91.inp index d6a3d8a854..fa2c9684f2 100644 --- a/tests/QS/regtest-kg/H2_H2O-xcPW91.inp +++ b/tests/QS/regtest-kg/H2_H2O-xcPW91.inp @@ -1,52 +1,59 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2 + RUN_TYPE ENERGY + ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 100 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END - SKIP_LOAD_BALANCE_DISTRIBUTED - &END MGRID - &QS - EPS_DEFAULT 5.8E-9 - EPS_KG_ORB 1.0E-6 - LS_SCF - KG_METHOD - &END QS - &LS_SCF - MAX_SCF 40 - EPS_FILTER 1.0E-6 - EPS_SCF 1.0E-7 - MU -0.1 - PURIFICATION_METHOD TRS4 - &END - &SCF - EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC - &END &KG_METHOD &XC &XC_FUNCTIONAL &KE_GGA FUNCTIONAL PW91 - &END - &END + &END KE_GGA + &END XC_FUNCTIONAL &XC_GRID XC_DERIV SPLINE2 - &END + &END XC_GRID &END XC &END KG_METHOD + &LS_SCF + EPS_FILTER 1.0E-6 + EPS_SCF 1.0E-7 + MAX_SCF 40 + MU -0.1 + PURIFICATION_METHOD TRS4 + &END LS_SCF + &MGRID + CUTOFF 100 + SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID + &END MGRID + &QS + EPS_DEFAULT 5.8E-9 + EPS_KG_ORB 1.0E-6 + KG_METHOD + LS_SCF + &END QS + &SCF + EPS_SCF 1.0E-8 + SCF_GUESS ATOMIC + &END SCF &XC &XC_FUNCTIONAL &PADE - &END - &END + &END PADE + &END XC_FUNCTIONAL &XC_GRID XC_DERIV SPLINE2 - &END + &END XC_GRID &END XC &END DFT &SUBSYS @@ -54,11 +61,11 @@ ABC 4.0 6.0 3.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O - H 2.000000 2.500000 0.000000 H2 - H 2.000000 -2.500000 0.000000 H2 + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O + H 2.000000 2.500000 0.000000 H2 + H 2.000000 -2.500000 0.000000 H2 &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH @@ -70,9 +77,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2 - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -&END GLOBAL diff --git a/tests/QS/regtest-kg/H2_H2O-xcT92.inp b/tests/QS/regtest-kg/H2_H2O-xcT92.inp index b2f7520e5f..264b943505 100644 --- a/tests/QS/regtest-kg/H2_H2O-xcT92.inp +++ b/tests/QS/regtest-kg/H2_H2O-xcT92.inp @@ -1,52 +1,59 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2 + RUN_TYPE ENERGY + ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 100 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END - SKIP_LOAD_BALANCE_DISTRIBUTED - &END MGRID - &QS - EPS_DEFAULT 5.8E-9 - EPS_KG_ORB 1.0E-6 - LS_SCF - KG_METHOD - &END QS - &LS_SCF - MAX_SCF 40 - EPS_FILTER 1.0E-6 - EPS_SCF 1.0E-7 - MU -0.1 - PURIFICATION_METHOD TRS4 - &END - &SCF - EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC - &END &KG_METHOD &XC &XC_FUNCTIONAL &KE_GGA FUNCTIONAL T92 - &END - &END + &END KE_GGA + &END XC_FUNCTIONAL &XC_GRID XC_DERIV SPLINE2 - &END + &END XC_GRID &END XC &END KG_METHOD + &LS_SCF + EPS_FILTER 1.0E-6 + EPS_SCF 1.0E-7 + MAX_SCF 40 + MU -0.1 + PURIFICATION_METHOD TRS4 + &END LS_SCF + &MGRID + CUTOFF 100 + SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID + &END MGRID + &QS + EPS_DEFAULT 5.8E-9 + EPS_KG_ORB 1.0E-6 + KG_METHOD + LS_SCF + &END QS + &SCF + EPS_SCF 1.0E-8 + SCF_GUESS ATOMIC + &END SCF &XC &XC_FUNCTIONAL &PADE - &END - &END + &END PADE + &END XC_FUNCTIONAL &XC_GRID XC_DERIV SPLINE2 - &END + &END XC_GRID &END XC &END DFT &SUBSYS @@ -54,11 +61,11 @@ ABC 4.0 6.0 3.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O - H 2.000000 2.500000 0.000000 H2 - H 2.000000 -2.500000 0.000000 H2 + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O + H 2.000000 2.500000 0.000000 H2 + H 2.000000 -2.500000 0.000000 H2 &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH @@ -70,9 +77,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2 - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -&END GLOBAL diff --git a/tests/QS/regtest-kg/H2_H2O_ks.inp b/tests/QS/regtest-kg/H2_H2O_ks.inp index 3409bd88c6..02481a2b2e 100644 --- a/tests/QS/regtest-kg/H2_H2O_ks.inp +++ b/tests/QS/regtest-kg/H2_H2O_ks.inp @@ -1,38 +1,45 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2_H2O_ks + RUN_TYPE ENERGY + ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-6 + EPS_SCF 1.0E-7 + MAX_SCF 40 + MU -0.1 + PURIFICATION_METHOD TRS4 + &END LS_SCF &MGRID CUTOFF 100 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID &QS EPS_DEFAULT 5.8E-9 EPS_KG_ORB 1.0E-6 &END QS - &LS_SCF - MAX_SCF 40 - EPS_FILTER 1.0E-6 - EPS_SCF 1.0E-7 - MU -0.1 - PURIFICATION_METHOD TRS4 - &END &SCF EPS_SCF 1.0E-8 SCF_GUESS ATOMIC - &END + &END SCF &XC &XC_FUNCTIONAL &PADE - &END - &END + &END PADE + &END XC_FUNCTIONAL &XC_GRID XC_DERIV SPLINE2 - &END + &END XC_GRID &END XC &END DFT &SUBSYS @@ -40,11 +47,11 @@ ABC 4.0 6.0 3.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O - H 2.000000 2.500000 0.000000 H2 - H 2.000000 -2.500000 0.000000 H2 + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O + H 2.000000 2.500000 0.000000 H2 + H 2.000000 -2.500000 0.000000 H2 &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH @@ -56,9 +63,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2_H2O_ks - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -&END GLOBAL diff --git a/tests/QS/regtest-kg/H2_H2O_lsks.inp b/tests/QS/regtest-kg/H2_H2O_lsks.inp index f34e339755..acf7d7a6a5 100644 --- a/tests/QS/regtest-kg/H2_H2O_lsks.inp +++ b/tests/QS/regtest-kg/H2_H2O_lsks.inp @@ -1,43 +1,50 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2_H2O_lsks + RUN_TYPE ENERGY + ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-6 + EPS_SCF 1.0E-7 + MAX_SCF 40 + MU -0.1 + PURIFICATION_METHOD TRS4 + &END LS_SCF &MGRID CUTOFF 100 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID &QS EPS_DEFAULT 5.8E-9 EPS_KG_ORB 1.0E-6 LS_SCF -# KG_METHOD + # KG_METHOD &END QS - &LS_SCF - MAX_SCF 40 - EPS_FILTER 1.0E-6 - EPS_SCF 1.0E-7 - MU -0.1 - PURIFICATION_METHOD TRS4 - &END -# &KG_METHOD -# -# &END KG_METHOD + # &KG_METHOD + # + # &END KG_METHOD &SCF EPS_SCF 1.0E-8 SCF_GUESS ATOMIC - &END + &END SCF &XC &XC_FUNCTIONAL &PADE - &END - &END + &END PADE + &END XC_FUNCTIONAL &XC_GRID XC_DERIV SPLINE2 - &END + &END XC_GRID &END XC &END DFT &SUBSYS @@ -45,11 +52,11 @@ ABC 4.0 6.0 3.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O - H 2.000000 2.500000 0.000000 H2 - H 2.000000 -2.500000 0.000000 H2 + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O + H 2.000000 2.500000 0.000000 H2 + H 2.000000 -2.500000 0.000000 H2 &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH @@ -61,9 +68,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2_H2O_lsks - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -&END GLOBAL diff --git a/tests/QS/regtest-kg/H2_KG-1.inp b/tests/QS/regtest-kg/H2_KG-1.inp index 20afdb65e5..6a20366901 100644 --- a/tests/QS/regtest-kg/H2_KG-1.inp +++ b/tests/QS/regtest-kg/H2_KG-1.inp @@ -1,39 +1,46 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2 + RUN_TYPE ENERGY + ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME KG_POTENTIAL + &KG_METHOD + TNADD_METHOD ATOMIC + &END KG_METHOD + &LS_SCF + EPS_FILTER 1.0E-6 + EPS_SCF 1.0E-7 + MAX_SCF 40 + MU -0.1 + PURIFICATION_METHOD TRS4 + &END LS_SCF &MGRID CUTOFF 100 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID &QS EPS_DEFAULT 5.8E-9 - LS_SCF KG_METHOD + LS_SCF &END QS - &KG_METHOD - TNADD_METHOD ATOMIC - &END KG_METHOD - &LS_SCF - MAX_SCF 40 - EPS_FILTER 1.0E-6 - EPS_SCF 1.0E-7 - MU -0.1 - PURIFICATION_METHOD TRS4 - &END &SCF EPS_SCF 1.0E-8 SCF_GUESS ATOMIC - &END + &END SCF &XC &XC_FUNCTIONAL &PBE - &END - &END + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -50,14 +57,8 @@ &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH - POTENTIAL GTH-PBE-q1 KG_POTENTIAL TNADD-PBE + POTENTIAL GTH-PBE-q1 &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2 - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -&END GLOBAL diff --git a/tests/QS/regtest-kg/H2_KG-2.inp b/tests/QS/regtest-kg/H2_KG-2.inp index f745e1d170..adacf485d0 100644 --- a/tests/QS/regtest-kg/H2_KG-2.inp +++ b/tests/QS/regtest-kg/H2_KG-2.inp @@ -1,39 +1,60 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2 + RUN_TYPE MD + ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW +&END GLOBAL + +&MOTION + &MD + STEPS 3 + TEMPERATURE 300 + &PRINT + &ENERGY + &EACH + MD 1 + &END EACH + &END ENERGY + &END PRINT + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME KG_POTENTIAL + &KG_METHOD + TNADD_METHOD ATOMIC + &END KG_METHOD + &LS_SCF + EPS_FILTER 1.0E-6 + EPS_SCF 1.0E-7 + MAX_SCF 40 + MU -0.1 + PURIFICATION_METHOD TRS4 + &END LS_SCF &MGRID CUTOFF 100 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID &QS EPS_DEFAULT 5.8E-9 - LS_SCF KG_METHOD + LS_SCF &END QS - &KG_METHOD - TNADD_METHOD ATOMIC - &END KG_METHOD - &LS_SCF - MAX_SCF 40 - EPS_FILTER 1.0E-6 - EPS_SCF 1.0E-7 - MU -0.1 - PURIFICATION_METHOD TRS4 - &END &SCF EPS_SCF 1.0E-8 SCF_GUESS ATOMIC - &END + &END SCF &XC &XC_FUNCTIONAL &PBE - &END - &END + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -50,27 +71,8 @@ &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH - POTENTIAL GTH-PBE-q1 KG_POTENTIAL TNADD-PBE + POTENTIAL GTH-PBE-q1 &END KIND &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - TEMPERATURE 300 - STEPS 3 - &PRINT - &ENERGY - &EACH - MD 1 - &END - &END - &END - &END -&END -&GLOBAL - PROJECT H2 - RUN_TYPE MD - PRINT_LEVEL MEDIUM - ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -&END GLOBAL diff --git a/tests/QS/regtest-kg/H2_MD-2.inp b/tests/QS/regtest-kg/H2_MD-2.inp index a8aeccc359..1414f9aef1 100644 --- a/tests/QS/regtest-kg/H2_MD-2.inp +++ b/tests/QS/regtest-kg/H2_MD-2.inp @@ -1,52 +1,73 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2 + RUN_TYPE MD + ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW +&END GLOBAL + +&MOTION + &MD + STEPS 3 + TEMPERATURE 300 + &PRINT + &ENERGY + &EACH + MD 1 + &END EACH + &END ENERGY + &END PRINT + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 100 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END - SKIP_LOAD_BALANCE_DISTRIBUTED - &END MGRID - &QS - EPS_DEFAULT 5.8E-9 - EPS_KG_ORB 1.0E-3 - LS_SCF - KG_METHOD - &END QS - &LS_SCF - MAX_SCF 40 - EPS_FILTER 1.0E-6 - EPS_SCF 1.0E-7 - MU -0.1 - PURIFICATION_METHOD TRS4 - &END - &SCF - EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC - &END &KG_METHOD &XC &XC_FUNCTIONAL &KE_GGA FUNCTIONAL LLP - &END - &END + &END KE_GGA + &END XC_FUNCTIONAL &XC_GRID XC_DERIV SPLINE2 - &END + &END XC_GRID &END XC &END KG_METHOD + &LS_SCF + EPS_FILTER 1.0E-6 + EPS_SCF 1.0E-7 + MAX_SCF 40 + MU -0.1 + PURIFICATION_METHOD TRS4 + &END LS_SCF + &MGRID + CUTOFF 100 + SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID + &END MGRID + &QS + EPS_DEFAULT 5.8E-9 + EPS_KG_ORB 1.0E-3 + KG_METHOD + LS_SCF + &END QS + &SCF + EPS_SCF 1.0E-8 + SCF_GUESS ATOMIC + &END SCF &XC &XC_FUNCTIONAL &PADE - &END - &END + &END PADE + &END XC_FUNCTIONAL &XC_GRID XC_DERIV SPLINE2 - &END + &END XC_GRID &END XC &END DFT &SUBSYS @@ -67,22 +88,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - TEMPERATURE 300 - STEPS 3 - &PRINT - &ENERGY - &EACH - MD 1 - &END - &END - &END - &END -&END -&GLOBAL - PROJECT H2 - RUN_TYPE MD - PRINT_LEVEL MEDIUM - ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -&END GLOBAL diff --git a/tests/QS/regtest-kg/H2_MD-3.inp b/tests/QS/regtest-kg/H2_MD-3.inp index efb64173b6..abb60b301a 100644 --- a/tests/QS/regtest-kg/H2_MD-3.inp +++ b/tests/QS/regtest-kg/H2_MD-3.inp @@ -1,53 +1,74 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2 + RUN_TYPE MD + ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW +&END GLOBAL + +&MOTION + &MD + STEPS 3 + TEMPERATURE 300 + &PRINT + &ENERGY + &EACH + MD 1 + &END EACH + &END ENERGY + &END PRINT + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 100 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END - SKIP_LOAD_BALANCE_DISTRIBUTED - &END MGRID - &QS - EPS_DEFAULT 5.8E-9 - EPS_KG_ORB 1.0E-6 - LS_SCF - KG_METHOD - &END QS &KG_METHOD COLORING_METHOD GREEDY &XC &XC_FUNCTIONAL &KE_GGA FUNCTIONAL LLP - &END - &END + &END KE_GGA + &END XC_FUNCTIONAL &XC_GRID XC_DERIV SPLINE2 - &END + &END XC_GRID &END XC &END KG_METHOD &LS_SCF - MAX_SCF 40 - EPS_FILTER 1.0E-6 - EPS_SCF 1.0E-7 - MU -0.1 + EPS_FILTER 1.0E-6 + EPS_SCF 1.0E-7 + MAX_SCF 40 + MU -0.1 PURIFICATION_METHOD TRS4 - &END + &END LS_SCF + &MGRID + CUTOFF 100 + SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID + &END MGRID + &QS + EPS_DEFAULT 5.8E-9 + EPS_KG_ORB 1.0E-6 + KG_METHOD + LS_SCF + &END QS &SCF EPS_SCF 1.0E-8 SCF_GUESS ATOMIC - &END + &END SCF &XC &XC_FUNCTIONAL &PADE - &END - &END + &END PADE + &END XC_FUNCTIONAL &XC_GRID XC_DERIV SPLINE2 - &END + &END XC_GRID &END XC &END DFT &SUBSYS @@ -66,22 +87,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - TEMPERATURE 300 - STEPS 3 - &PRINT - &ENERGY - &EACH - MD 1 - &END - &END - &END - &END -&END -&GLOBAL - PROJECT H2 - RUN_TYPE MD - PRINT_LEVEL MEDIUM - ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -&END GLOBAL diff --git a/tests/QS/regtest-kg/H2_MD.inp b/tests/QS/regtest-kg/H2_MD.inp index 9004570c51..2dd7e45b73 100644 --- a/tests/QS/regtest-kg/H2_MD.inp +++ b/tests/QS/regtest-kg/H2_MD.inp @@ -1,51 +1,72 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2 + RUN_TYPE MD + ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW +&END GLOBAL + +&MOTION + &MD + STEPS 3 + TEMPERATURE 300 + &PRINT + &ENERGY + &EACH + MD 1 + &END EACH + &END ENERGY + &END PRINT + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 100 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END - SKIP_LOAD_BALANCE_DISTRIBUTED - &END MGRID - &QS - EPS_DEFAULT 5.8E-9 - LS_SCF - KG_METHOD - &END QS - &LS_SCF - MAX_SCF 40 - EPS_FILTER 1.0E-6 - EPS_SCF 1.0E-7 - MU -0.1 - PURIFICATION_METHOD TRS4 - &END - &SCF - EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC - &END &KG_METHOD &XC &XC_FUNCTIONAL &KE_GGA FUNCTIONAL LLP - &END - &END + &END KE_GGA + &END XC_FUNCTIONAL &XC_GRID XC_DERIV SPLINE2 - &END + &END XC_GRID &END XC &END KG_METHOD + &LS_SCF + EPS_FILTER 1.0E-6 + EPS_SCF 1.0E-7 + MAX_SCF 40 + MU -0.1 + PURIFICATION_METHOD TRS4 + &END LS_SCF + &MGRID + CUTOFF 100 + SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID + &END MGRID + &QS + EPS_DEFAULT 5.8E-9 + KG_METHOD + LS_SCF + &END QS + &SCF + EPS_SCF 1.0E-8 + SCF_GUESS ATOMIC + &END SCF &XC &XC_FUNCTIONAL &PADE - &END - &END + &END PADE + &END XC_FUNCTIONAL &XC_GRID XC_DERIV SPLINE2 - &END + &END XC_GRID &END XC &END DFT &SUBSYS @@ -66,22 +87,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - TEMPERATURE 300 - STEPS 3 - &PRINT - &ENERGY - &EACH - MD 1 - &END - &END - &END - &END -&END -&GLOBAL - PROJECT H2 - RUN_TYPE MD - PRINT_LEVEL MEDIUM - ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -&END GLOBAL diff --git a/tests/QS/regtest-kg/geo-phase-1.inp b/tests/QS/regtest-kg/geo-phase-1.inp index bec5c5dd0a..eaa9e4e9ef 100644 --- a/tests/QS/regtest-kg/geo-phase-1.inp +++ b/tests/QS/regtest-kg/geo-phase-1.inp @@ -1,83 +1,100 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT test + RUN_TYPE GEO_OPT + ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW + SAVE_MEM + ! TRACE + ! TRACE_ROUTINES dbcsr_mm_cannon_multiply kg_ekin_subset +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + OPTIMIZER LBFGS + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PRINT - &FORCES - &END - &END &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL + &KG_METHOD + ! satur 27 colors (~250s) , greedy 37 (~1s) + COLORING_METHOD DSATUR + ! COLORING_METHOD GREEDY + &XC + &XC_FUNCTIONAL + &KE_GGA + FUNCTIONAL LLP + &END KE_GGA + &END XC_FUNCTIONAL + &END XC + &END KG_METHOD + &LS_SCF + ! 1E-8 seems more than accurate enough (trace(PS)-N=0.001) + EPS_FILTER 1E-7 + ! 1E-8 / mix 0.2 = 22 SCF with final change E 0.019656220 + EPS_SCF 1E-9 + ! not particularly stable with default + EXTRAPOLATION_ORDER 1 + MAX_ITER_LANCZOS 128 + MAX_SCF 100 + ! 0.25 seems the limit at 200Ry + ! 0.20 seems past the limit at 300Ry + MIXING_FRACTION 0.05 + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES .FALSE. + S_PRECONDITIONER NONE + &CURVY_STEPS + &END CURVY_STEPS + ! about 160 Gb of data, 700s + ! RESTART_WRITE + ! RESTART_READ + !&CHEBYSHEV + ! N_CHEBYSHEV 200 + ! &DOS + ! N_GRIDPOINTS 5000 + ! &END + ! ! HOMO/LUMO/mu -0.01824 0.04318 0.00202 + ! &PRINT_SPECIFIC_E_DENSITY_CUBE + ! MIN_ENERGY -0.25 -0.20 0.40 0.45 + ! MAX_ENERGY -0.20 -0.15 0.45 0.50 + ! &END + !&END + &END LS_SCF &MGRID ! to be changed to 300, is possible on daint, but causes TRS4 problems CUTOFF 200 NGRIDS 3 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID + &PRINT + &MULLIKEN + &END MULLIKEN + &END PRINT &QS + CORE_PPL GRID EPS_DEFAULT 1.0E-8 - EPS_KG_ORB 1.0E-4 - CORE_PPL GRID + EPS_KG_ORB 1.0E-4 KG_METHOD LS_SCF &END QS - &PRINT - &MULLIKEN - &END - &END - &LS_SCF - ! 1E-8 / mix 0.2 = 22 SCF with final change E 0.019656220 - EPS_SCF 1E-9 - ! 1E-8 seems more than accurate enough (trace(PS)-N=0.001) - EPS_FILTER 1E-7 - MAX_SCF 100 - PURIFICATION_METHOD TRS4 - ! 0.25 seems the limit at 200Ry - ! 0.20 seems past the limit at 300Ry - MIXING_FRACTION 0.05 - REPORT_ALL_SPARSITIES .FALSE. - MAX_ITER_LANCZOS 128 - ! not particularly stable with default - EXTRAPOLATION_ORDER 1 - &CURVY_STEPS - &END - S_PRECONDITIONER NONE - ! about 160 Gb of data, 700s -! RESTART_WRITE -! RESTART_READ - !&CHEBYSHEV - ! N_CHEBYSHEV 200 - ! &DOS - ! N_GRIDPOINTS 5000 - ! &END - ! ! HOMO/LUMO/mu -0.01824 0.04318 0.00202 - ! &PRINT_SPECIFIC_E_DENSITY_CUBE - ! MIN_ENERGY -0.25 -0.20 0.40 0.45 - ! MAX_ENERGY -0.20 -0.15 0.45 0.50 - ! &END - !&END - &END - &KG_METHOD - ! satur 27 colors (~250s) , greedy 37 (~1s) - COLORING_METHOD DSATUR - ! COLORING_METHOD GREEDY - &XC - &XC_FUNCTIONAL - &KE_GGA - FUNCTIONAL LLP - &END - &END XC_FUNCTIONAL - &END XC - &END &XC &XC_FUNCTIONAL &PBE - &END + &END PBE &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 7.0 7.0 7.0 @@ -94,21 +111,7 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT test - RUN_TYPE GEO_OPT - PRINT_LEVEL MEDIUM - ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW - SAVE_MEM -! TRACE -! TRACE_ROUTINES dbcsr_mm_cannon_multiply kg_ekin_subset -&END GLOBAL -&MOTION - &GEO_OPT - OPTIMIZER LBFGS - MAX_ITER 2 - &END -&END + !&EXT_RESTART ! RESTART_FILE_NAME test-1.restart -!&END +!&END \ No newline at end of file diff --git a/tests/QS/regtest-kg/geo-phase-2.inp b/tests/QS/regtest-kg/geo-phase-2.inp index c3740d3e2a..661d0bb5d9 100644 --- a/tests/QS/regtest-kg/geo-phase-2.inp +++ b/tests/QS/regtest-kg/geo-phase-2.inp @@ -1,83 +1,104 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT test + RUN_TYPE GEO_OPT + ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW + SAVE_MEM + ! TRACE + ! TRACE_ROUTINES dbcsr_mm_cannon_multiply kg_ekin_subset +&END GLOBAL + +&EXT_RESTART + RESTART_FILE_NAME test-1.restart +&END EXT_RESTART + +&MOTION + &GEO_OPT + MAX_ITER 2 + OPTIMIZER LBFGS + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PRINT - &FORCES - &END - &END &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL + &KG_METHOD + ! satur 27 colors (~250s) , greedy 37 (~1s) + COLORING_METHOD DSATUR + ! COLORING_METHOD GREEDY + &XC + &XC_FUNCTIONAL + &KE_GGA + FUNCTIONAL LLP + &END KE_GGA + &END XC_FUNCTIONAL + &END XC + &END KG_METHOD + &LS_SCF + ! 1E-8 seems more than accurate enough (trace(PS)-N=0.001) + EPS_FILTER 1E-7 + ! 1E-8 / mix 0.2 = 22 SCF with final change E 0.019656220 + EPS_SCF 1E-9 + ! not particularly stable with default + EXTRAPOLATION_ORDER 1 + MAX_ITER_LANCZOS 128 + MAX_SCF 100 + ! 0.25 seems the limit at 200Ry + ! 0.20 seems past the limit at 300Ry + MIXING_FRACTION 0.05 + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES .FALSE. + S_PRECONDITIONER NONE + &CURVY_STEPS + &END CURVY_STEPS + ! about 160 Gb of data, 700s + ! RESTART_WRITE + ! RESTART_READ + !&CHEBYSHEV + ! N_CHEBYSHEV 200 + ! &DOS + ! N_GRIDPOINTS 5000 + ! &END + ! ! HOMO/LUMO/mu -0.01824 0.04318 0.00202 + ! &PRINT_SPECIFIC_E_DENSITY_CUBE + ! MIN_ENERGY -0.25 -0.20 0.40 0.45 + ! MAX_ENERGY -0.20 -0.15 0.45 0.50 + ! &END + !&END + &END LS_SCF &MGRID ! to be changed to 300, is possible on daint, but causes TRS4 problems CUTOFF 200 NGRIDS 3 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID + &PRINT + &MULLIKEN + &END MULLIKEN + &END PRINT &QS + CORE_PPL GRID EPS_DEFAULT 1.0E-8 - EPS_KG_ORB 1.0E-4 - CORE_PPL GRID + EPS_KG_ORB 1.0E-4 KG_METHOD LS_SCF &END QS - &PRINT - &MULLIKEN - &END - &END - &LS_SCF - ! 1E-8 / mix 0.2 = 22 SCF with final change E 0.019656220 - EPS_SCF 1E-9 - ! 1E-8 seems more than accurate enough (trace(PS)-N=0.001) - EPS_FILTER 1E-7 - MAX_SCF 100 - PURIFICATION_METHOD TRS4 - ! 0.25 seems the limit at 200Ry - ! 0.20 seems past the limit at 300Ry - MIXING_FRACTION 0.05 - REPORT_ALL_SPARSITIES .FALSE. - MAX_ITER_LANCZOS 128 - ! not particularly stable with default - EXTRAPOLATION_ORDER 1 - &CURVY_STEPS - &END - S_PRECONDITIONER NONE - ! about 160 Gb of data, 700s -! RESTART_WRITE -! RESTART_READ - !&CHEBYSHEV - ! N_CHEBYSHEV 200 - ! &DOS - ! N_GRIDPOINTS 5000 - ! &END - ! ! HOMO/LUMO/mu -0.01824 0.04318 0.00202 - ! &PRINT_SPECIFIC_E_DENSITY_CUBE - ! MIN_ENERGY -0.25 -0.20 0.40 0.45 - ! MAX_ENERGY -0.20 -0.15 0.45 0.50 - ! &END - !&END - &END - &KG_METHOD - ! satur 27 colors (~250s) , greedy 37 (~1s) - COLORING_METHOD DSATUR - ! COLORING_METHOD GREEDY - &XC - &XC_FUNCTIONAL - &KE_GGA - FUNCTIONAL LLP - &END - &END XC_FUNCTIONAL - &END XC - &END &XC &XC_FUNCTIONAL &PBE - &END + &END PBE &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 7.0 7.0 7.0 @@ -94,21 +115,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT test - RUN_TYPE GEO_OPT - PRINT_LEVEL MEDIUM - ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW - SAVE_MEM -! TRACE -! TRACE_ROUTINES dbcsr_mm_cannon_multiply kg_ekin_subset -&END GLOBAL -&MOTION - &GEO_OPT - OPTIMIZER LBFGS - MAX_ITER 2 - &END -&END -&EXT_RESTART - RESTART_FILE_NAME test-1.restart -&END diff --git a/tests/QS/regtest-kind/CH2O_upf.inp b/tests/QS/regtest-kind/CH2O_upf.inp index 809e8fdf51..9f796ea1b6 100644 --- a/tests/QS/regtest-kind/CH2O_upf.inp +++ b/tests/QS/regtest-kind/CH2O_upf.inp @@ -1,47 +1,39 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT H2 RUN_TYPE energy - PRINT_LEVEL LOW &END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - &MGRID CUTOFF 400 &END MGRID - &QS METHOD GAPW &END QS - &SCF - MAX_SCF 20 - EPS_SCF 1e-7 + EPS_SCF 1e-7 + MAX_SCF 20 SCF_GUESS atomic &END SCF - &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT - &SUBSYS &CELL ABC 8.0 8.0 8.0 &END CELL - &COORD - O 0.9588431900 1.1234806613 1.8643358699 - C 1.0045827842 1.0372747429 0.6713062328 - H 1.0304990091 1.9328340670 0.0202209074 - H 1.0234151411 0.0574091066 0.1554705073 + O 0.9588431900 1.1234806613 1.8643358699 + C 1.0045827842 1.0372747429 0.6713062328 + H 1.0304990091 1.9328340670 0.0202209074 + H 1.0234151411 0.0574091066 0.1554705073 &END COORD - &KIND O BASIS_SET aug-TZV2P-GTH POTENTIAL UPF O.pbe-hgh.UPF diff --git a/tests/QS/regtest-kind/H2O_upf.inp b/tests/QS/regtest-kind/H2O_upf.inp index 9ddf31b051..ef1052dbb1 100644 --- a/tests/QS/regtest-kind/H2O_upf.inp +++ b/tests/QS/regtest-kind/H2O_upf.inp @@ -1,46 +1,38 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT H2 RUN_TYPE energy - PRINT_LEVEL LOW &END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - &MGRID CUTOFF 400 &END MGRID - &QS METHOD GAPW &END QS - &SCF - MAX_SCF 20 - EPS_SCF 1e-7 + EPS_SCF 1e-7 + MAX_SCF 20 SCF_GUESS atomic &END SCF - &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT - &SUBSYS &CELL ABC 8.0 8.0 8.0 &END CELL - &COORD - O 4.000000 4.000000 4.000000 - H 4.000000 3.250000 4.520000 - H 4.000000 4.750000 4.520000 + O 4.000000 4.000000 4.000000 + H 4.000000 3.250000 4.520000 + H 4.000000 4.750000 4.520000 &END COORD - &KIND O BASIS_SET aug-TZV2P-GTH POTENTIAL UPF O.pbe-hgh.UPF diff --git a/tests/QS/regtest-kind/H2_upf.inp b/tests/QS/regtest-kind/H2_upf.inp index 439e5ac024..e6c7c347d6 100644 --- a/tests/QS/regtest-kind/H2_upf.inp +++ b/tests/QS/regtest-kind/H2_upf.inp @@ -1,45 +1,37 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT H2 RUN_TYPE energy - PRINT_LEVEL LOW &END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - &MGRID CUTOFF 400 &END MGRID - &QS METHOD GAPW &END QS - &SCF - MAX_SCF 20 - EPS_SCF 1e-7 + EPS_SCF 1e-7 + MAX_SCF 20 SCF_GUESS atomic &END SCF - &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT - &SUBSYS &CELL ABC 8.0 8.0 8.0 &END CELL - &COORD - H 0.0000000000 0.0000000000 0.0000000000 - H 0.7200000000 0.0000000000 0.0000000000 + H 0.0000000000 0.0000000000 0.0000000000 + H 0.7200000000 0.0000000000 0.0000000000 &END COORD - &KIND H BASIS_SET aug-TZV2P-GTH POTENTIAL UPF H.pbe-hgh.UPF diff --git a/tests/QS/regtest-kind/ch2o_1.inp b/tests/QS/regtest-kind/ch2o_1.inp index f9643869a1..5af8a05b43 100644 --- a/tests/QS/regtest-kind/ch2o_1.inp +++ b/tests/QS/regtest-kind/ch2o_1.inp @@ -1,27 +1,24 @@ &GLOBAL + PRINT_LEVEL low PROJECT ch2o RUN_TYPE energy - PRINT_LEVEL low &END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL - &MGRID CUTOFF 100 &END MGRID - &QS METHOD GAPW &END QS &SCF - EPS_SCF 1e-7 + EPS_SCF 1e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 1 + MAX_SCF 1 SCF_GUESS atomic &END SCF &XC @@ -29,19 +26,16 @@ &END XC_FUNCTIONAL &END XC &END DFT - &SUBSYS &CELL ABC 8.0 8.0 8.0 &END CELL - &COORD - O 0.9588431900 1.1234806613 1.8643358699 - C 1.0045827842 1.0372747429 0.6713062328 - H 1.0304990091 1.9328340670 0.0202209074 - H 1.0234151411 0.0574091066 0.1554705073 + O 0.9588431900 1.1234806613 1.8643358699 + C 1.0045827842 1.0372747429 0.6713062328 + H 1.0304990091 1.9328340670 0.0202209074 + H 1.0234151411 0.0574091066 0.1554705073 &END COORD - &KIND O BASIS_SET aug-TZV2P-GTH POTENTIAL GTH-PBE-q6 diff --git a/tests/QS/regtest-kind/ch2o_2.inp b/tests/QS/regtest-kind/ch2o_2.inp index 68b2876288..b7c9b4837e 100644 --- a/tests/QS/regtest-kind/ch2o_2.inp +++ b/tests/QS/regtest-kind/ch2o_2.inp @@ -1,27 +1,24 @@ &GLOBAL + PRINT_LEVEL low PROJECT ch2o RUN_TYPE energy - PRINT_LEVEL low &END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL - &MGRID CUTOFF 100 &END MGRID - &QS METHOD GAPW &END QS &SCF - EPS_SCF 1e-7 + EPS_SCF 1e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 1 + MAX_SCF 1 SCF_GUESS atomic &END SCF &XC @@ -29,23 +26,20 @@ &END XC_FUNCTIONAL &END XC &END DFT - &SUBSYS &CELL ABC 8.0 8.0 8.0 &END CELL - &COORD - O 0.9588431900 1.1234806613 1.8643358699 - C 1.0045827842 1.0372747429 0.6713062328 - H 1.0304990091 1.9328340670 0.0202209074 - H 1.0234151411 0.0574091066 0.1554705073 + O 0.9588431900 1.1234806613 1.8643358699 + C 1.0045827842 1.0372747429 0.6713062328 + H 1.0304990091 1.9328340670 0.0202209074 + H 1.0234151411 0.0574091066 0.1554705073 &END COORD - &KIND O BASIS_SET aug-TZV2P-GTH - POTENTIAL_FILE_NAME GTH_POTENTIALS POTENTIAL GTH-PBE-q6 + POTENTIAL_FILE_NAME GTH_POTENTIALS &END KIND &KIND C BASIS_SET aug-TZV2P-GTH diff --git a/tests/QS/regtest-kind/ch2o_3.inp b/tests/QS/regtest-kind/ch2o_3.inp index 0c21895d93..ec51ec99a1 100644 --- a/tests/QS/regtest-kind/ch2o_3.inp +++ b/tests/QS/regtest-kind/ch2o_3.inp @@ -1,27 +1,24 @@ &GLOBAL + PRINT_LEVEL low PROJECT ch2o RUN_TYPE energy - PRINT_LEVEL low &END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL - &MGRID CUTOFF 100 &END MGRID - &QS METHOD GAPW &END QS &SCF - EPS_SCF 1e-7 + EPS_SCF 1e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 1 + MAX_SCF 1 SCF_GUESS atomic &END SCF &XC @@ -29,19 +26,16 @@ &END XC_FUNCTIONAL &END XC &END DFT - &SUBSYS &CELL ABC 8.0 8.0 8.0 &END CELL - &COORD - O 0.9588431900 1.1234806613 1.8643358699 - C 1.0045827842 1.0372747429 0.6713062328 - H 1.0304990091 1.9328340670 0.0202209074 - H 1.0234151411 0.0574091066 0.1554705073 + O 0.9588431900 1.1234806613 1.8643358699 + C 1.0045827842 1.0372747429 0.6713062328 + H 1.0304990091 1.9328340670 0.0202209074 + H 1.0234151411 0.0574091066 0.1554705073 &END COORD - &KIND O BASIS_SET aug-TZV2P-GTH POTENTIAL ALL diff --git a/tests/QS/regtest-kind/ch2o_4.inp b/tests/QS/regtest-kind/ch2o_4.inp index f55ac95512..939f997be3 100644 --- a/tests/QS/regtest-kind/ch2o_4.inp +++ b/tests/QS/regtest-kind/ch2o_4.inp @@ -1,27 +1,24 @@ &GLOBAL + PRINT_LEVEL low PROJECT ch2o RUN_TYPE energy - PRINT_LEVEL low &END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL - &MGRID CUTOFF 100 &END MGRID - &QS METHOD GAPW &END QS &SCF - EPS_SCF 1e-7 + EPS_SCF 1e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 1 + MAX_SCF 1 SCF_GUESS atomic &END SCF &XC @@ -29,31 +26,28 @@ &END XC_FUNCTIONAL &END XC &END DFT - &SUBSYS &CELL ABC 8.0 8.0 8.0 &END CELL - &COORD - O 0.9588431900 1.1234806613 1.8643358699 - C 1.0045827842 1.0372747429 0.6713062328 - H 1.0304990091 1.9328340670 0.0202209074 - H 1.0234151411 0.0574091066 0.1554705073 + O 0.9588431900 1.1234806613 1.8643358699 + C 1.0045827842 1.0372747429 0.6713062328 + H 1.0304990091 1.9328340670 0.0202209074 + H 1.0234151411 0.0574091066 0.1554705073 &END COORD - &KIND O BASIS_SET aug-TZV2P-GTH POTENTIAL_TYPE ALL &POTENTIAL - 4 4 0 - 0.24762086 0 + 4 4 0 + 0.24762086 0 &END POTENTIAL &END KIND &KIND C BASIS_SET aug-TZV2P-GTH - POTENTIAL_FILE_NAME ALL_POTENTIALS POTENTIAL ALL + POTENTIAL_FILE_NAME ALL_POTENTIALS &END KIND &KIND H BASIS_SET aug-TZV2P-GTH diff --git a/tests/QS/regtest-kind/ch2o_5.inp b/tests/QS/regtest-kind/ch2o_5.inp index 52c5651ce7..563a869518 100644 --- a/tests/QS/regtest-kind/ch2o_5.inp +++ b/tests/QS/regtest-kind/ch2o_5.inp @@ -1,27 +1,24 @@ &GLOBAL + PRINT_LEVEL low PROJECT ch2o RUN_TYPE energy - PRINT_LEVEL low &END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL - &MGRID CUTOFF 100 &END MGRID - &QS METHOD GAPW &END QS &SCF - EPS_SCF 1e-7 + EPS_SCF 1e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 1 + MAX_SCF 1 SCF_GUESS atomic &END SCF &XC @@ -29,23 +26,19 @@ &END XC_FUNCTIONAL &END XC &END DFT - &SUBSYS &CELL ABC 8.0 8.0 8.0 &END CELL - &COORD - O 0.9588431900 1.1234806613 1.8643358699 - C 1.0045827842 1.0372747429 0.6713062328 - H 1.0304990091 1.9328340670 0.0202209074 - H 1.0234151411 0.0574091066 0.1554705073 + O 0.9588431900 1.1234806613 1.8643358699 + C 1.0045827842 1.0372747429 0.6713062328 + H 1.0304990091 1.9328340670 0.0202209074 + H 1.0234151411 0.0574091066 0.1554705073 &END COORD - &KIND DEFAULT BASIS_SET aug-TZV2P-GTH POTENTIAL GTH-PBE &END KIND &END SUBSYS - &END FORCE_EVAL diff --git a/tests/QS/regtest-kind/ch2o_6.inp b/tests/QS/regtest-kind/ch2o_6.inp index c611b732cf..232b19943f 100644 --- a/tests/QS/regtest-kind/ch2o_6.inp +++ b/tests/QS/regtest-kind/ch2o_6.inp @@ -1,27 +1,24 @@ &GLOBAL + PRINT_LEVEL low PROJECT ch2o RUN_TYPE energy - PRINT_LEVEL low &END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL - &MGRID CUTOFF 100 &END MGRID - &QS METHOD GAPW &END QS &SCF - EPS_SCF 1e-7 + EPS_SCF 1e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 1 + MAX_SCF 1 SCF_GUESS atomic &END SCF &XC @@ -29,19 +26,16 @@ &END XC_FUNCTIONAL &END XC &END DFT - &SUBSYS &CELL ABC 8.0 8.0 8.0 &END CELL - &COORD - O 0.9588431900 1.1234806613 1.8643358699 - C 1.0045827842 1.0372747429 0.6713062328 - H 1.0304990091 1.9328340670 0.0202209074 - H 1.0234151411 0.0574091066 0.1554705073 + O 0.9588431900 1.1234806613 1.8643358699 + C 1.0045827842 1.0372747429 0.6713062328 + H 1.0304990091 1.9328340670 0.0202209074 + H 1.0234151411 0.0574091066 0.1554705073 &END COORD - &KIND DEFAULT BASIS_SET aug-TZV2P-GTH POTENTIAL ALL diff --git a/tests/QS/regtest-kind/ch2o_7.inp b/tests/QS/regtest-kind/ch2o_7.inp index a22282ffd5..8371cc80dd 100644 --- a/tests/QS/regtest-kind/ch2o_7.inp +++ b/tests/QS/regtest-kind/ch2o_7.inp @@ -1,27 +1,24 @@ &GLOBAL + PRINT_LEVEL low PROJECT ch2o RUN_TYPE energy - PRINT_LEVEL low &END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL - &MGRID CUTOFF 100 &END MGRID - &QS METHOD GAPW &END QS &SCF - EPS_SCF 1e-7 + EPS_SCF 1e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 1 + MAX_SCF 1 SCF_GUESS atomic &END SCF &XC @@ -29,27 +26,24 @@ &END XC_FUNCTIONAL &END XC &END DFT - &SUBSYS &CELL ABC 8.0 8.0 8.0 &END CELL - &COORD - O 0.9588431900 1.1234806613 1.8643358699 - C 1.0045827842 1.0372747429 0.6713062328 - H 1.0304990091 1.9328340670 0.0202209074 - H 1.0234151411 0.0574091066 0.1554705073 + O 0.9588431900 1.1234806613 1.8643358699 + C 1.0045827842 1.0372747429 0.6713062328 + H 1.0304990091 1.9328340670 0.0202209074 + H 1.0234151411 0.0574091066 0.1554705073 &END COORD - &KIND DEFAULT BASIS_SET aug-TZV2P-GTH POTENTIAL GTH-PBE &END KIND &KIND C BASIS_SET aug-TZV2P-GTH - POTENTIAL_FILE_NAME GTH_POTENTIALS POTENTIAL GTH-PBE + POTENTIAL_FILE_NAME GTH_POTENTIALS &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-kind/ch2o_8.inp b/tests/QS/regtest-kind/ch2o_8.inp index 415b0afb1d..1df999c185 100644 --- a/tests/QS/regtest-kind/ch2o_8.inp +++ b/tests/QS/regtest-kind/ch2o_8.inp @@ -1,26 +1,23 @@ &GLOBAL + PRINT_LEVEL low PROJECT ch2o RUN_TYPE energy - PRINT_LEVEL low &END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - &MGRID CUTOFF 100 &END MGRID - &QS METHOD GAPW &END QS &SCF - EPS_SCF 1e-7 + EPS_SCF 1e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 1 + MAX_SCF 1 SCF_GUESS atomic &END SCF &XC @@ -28,36 +25,33 @@ &END XC_FUNCTIONAL &END XC &END DFT - &SUBSYS &CELL ABC 8.0 8.0 8.0 &END CELL - &COORD - O 0.9588431900 1.1234806613 1.8643358699 - C 1.0045827842 1.0372747429 0.6713062328 - H 1.0304990091 1.9328340670 0.0202209074 - H 1.0234151411 0.0574091066 0.1554705073 + O 0.9588431900 1.1234806613 1.8643358699 + C 1.0045827842 1.0372747429 0.6713062328 + H 1.0304990091 1.9328340670 0.0202209074 + H 1.0234151411 0.0574091066 0.1554705073 &END COORD - &KIND O BASIS_SET aug-TZV2P-GTH - POTENTIAL_FILE_NAME GTH_POTENTIALS POTENTIAL GTH-PBE-q6 + POTENTIAL_FILE_NAME GTH_POTENTIALS &END KIND &KIND C BASIS_SET aug-TZV2P-GTH - POTENTIAL_FILE_NAME POTENTIAL POTENTIAL GTH-PBE-q4 + POTENTIAL_FILE_NAME POTENTIAL &END KIND &KIND H BASIS_SET aug-TZV2P-GTH POTENTIAL_TYPE GTH &POTENTIAL 1 - 0.20000000 2 -4.17890044 0.72446331 - 0 + 0.20000000 2 -4.17890044 0.72446331 + 0 &END POTENTIAL &END KIND &END SUBSYS diff --git a/tests/QS/regtest-kind/ch2o_9.inp b/tests/QS/regtest-kind/ch2o_9.inp index 1cb37af29d..29e6d68d13 100644 --- a/tests/QS/regtest-kind/ch2o_9.inp +++ b/tests/QS/regtest-kind/ch2o_9.inp @@ -1,26 +1,23 @@ &GLOBAL + PRINT_LEVEL low PROJECT ch2o RUN_TYPE energy - PRINT_LEVEL low &END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - &MGRID CUTOFF 100 &END MGRID - &QS METHOD GAPW &END QS &SCF - EPS_SCF 1e-7 + EPS_SCF 1e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 1 + MAX_SCF 1 SCF_GUESS atomic &END SCF &XC @@ -28,46 +25,43 @@ &END XC_FUNCTIONAL &END XC &END DFT - &SUBSYS &CELL ABC 8.0 8.0 8.0 &END CELL - &COORD - O 0.9588431900 1.1234806613 1.8643358699 - C 1.0045827842 1.0372747429 0.6713062328 - H 1.0304990091 1.9328340670 0.0202209074 - H 1.0234151411 0.0574091066 0.1554705073 + O 0.9588431900 1.1234806613 1.8643358699 + C 1.0045827842 1.0372747429 0.6713062328 + H 1.0304990091 1.9328340670 0.0202209074 + H 1.0234151411 0.0574091066 0.1554705073 &END COORD - &KIND O BASIS_SET aug-TZV2P-GTH POTENTIAL_TYPE GTH &POTENTIAL - 2 4 - 0.24455430 2 -16.66721480 2.48731132 - 1 - 0.22095592 1 18.33745811 + 2 4 + 0.24455430 2 -16.66721480 2.48731132 + 1 + 0.22095592 1 18.33745811 &END POTENTIAL &END KIND &KIND C BASIS_SET aug-TZV2P-GTH POTENTIAL_TYPE GTH &POTENTIAL - 2 2 - 0.33847124 2 -8.80367398 1.33921085 - 1 - 0.30257575 1 9.62248665 + 2 2 + 0.33847124 2 -8.80367398 1.33921085 + 1 + 0.30257575 1 9.62248665 &END POTENTIAL &END KIND &KIND H BASIS_SET aug-TZV2P-GTH POTENTIAL_TYPE GTH &POTENTIAL - 1 - 0.20000000 2 -4.17890044 0.72446331 - 0 + 1 + 0.20000000 2 -4.17890044 0.72446331 + 0 &END POTENTIAL &END KIND &END SUBSYS diff --git a/tests/QS/regtest-kp-1/c_1.inp b/tests/QS/regtest-kp-1/c_1.inp index 6d991893f5..141f830768 100644 --- a/tests/QS/regtest-kp-1/c_1.inp +++ b/tests/QS/regtest-kp-1/c_1.inp @@ -1,70 +1,71 @@ @SET NREP 1 &FORCE_EVAL - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 120 - REL_CUTOFF 30 - &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-12 - EXTRAPOLATION USE_GUESS - &END QS - &SCF - EPS_SCF 1.0E-6 + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &KPOINTS + EPS_GEO 1.e-8 + FULL_GRID ON + PARALLEL_GROUP_SIZE 0 + SCHEME MONKHORST-PACK 1 1 1 + SYMMETRY ON + VERBOSE F + &END KPOINTS + &MGRID + CUTOFF 120 + REL_CUTOFF 30 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + EXTRAPOLATION USE_GUESS + METHOD GPW + &END QS + &SCF + EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 - SCF_GUESS ATOMIC - &MIXING - ALPHA 0.70 - METHOD DIRECT_P_MIXING - &END MIXING - &PRINT - &RESTART off - &END RESTART - &END PRINT - &END SCF - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 1 1 1 - SYMMETRY ON - EPS_GEO 1.e-8 - FULL_GRID ON - VERBOSE F - PARALLEL_GROUP_SIZE 0 - &END KPOINTS - &END DFT - &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END - &CELL - ABC 3.56683 3.56683 3.56683 - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END CELL - &COORD - SCALED - C 0.000000 0.000000 0.000000 - C 0.500000 0.500000 0.000000 - C 0.500000 0.000000 0.500000 - C 0.000000 0.500000 0.500000 - C 0.250000 0.250000 0.250000 - C 0.250000 0.750000 0.750000 - C 0.750000 0.250000 0.750000 - C 0.750000 0.750000 0.250000 - &END COORD - &KIND C - BASIS_SET DZVP-GTH - POTENTIAL GTH-PADE-q4 - &END KIND - &END SUBSYS + MAX_SCF 5 + SCF_GUESS ATOMIC + &MIXING + ALPHA 0.70 + METHOD DIRECT_P_MIXING + &END MIXING + &PRINT + &RESTART off + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 3.56683 3.56683 3.56683 + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END CELL + &COORD + SCALED + C 0.000000 0.000000 0.000000 + C 0.500000 0.500000 0.000000 + C 0.500000 0.000000 0.500000 + C 0.000000 0.500000 0.500000 + C 0.250000 0.250000 0.250000 + C 0.250000 0.750000 0.750000 + C 0.750000 0.250000 0.750000 + C 0.750000 0.750000 0.250000 + &END COORD + &KIND C + BASIS_SET DZVP-GTH + POTENTIAL GTH-PADE-q4 + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL + &GLOBAL - PROJECT C - PRINT_LEVEL LOW + PRINT_LEVEL LOW + PROJECT C &END GLOBAL diff --git a/tests/QS/regtest-kp-1/c_2.inp b/tests/QS/regtest-kp-1/c_2.inp index 94c670d452..53d41f6d05 100644 --- a/tests/QS/regtest-kp-1/c_2.inp +++ b/tests/QS/regtest-kp-1/c_2.inp @@ -1,70 +1,71 @@ @SET NREP 1 &FORCE_EVAL - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 120 - REL_CUTOFF 30 - &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-12 - EXTRAPOLATION USE_GUESS - &END QS - &SCF - EPS_SCF 1.0E-6 + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &KPOINTS + EPS_GEO 1.e-8 + FULL_GRID ON + PARALLEL_GROUP_SIZE 0 + SCHEME MONKHORST-PACK 4 4 4 + SYMMETRY ON + VERBOSE F + &END KPOINTS + &MGRID + CUTOFF 120 + REL_CUTOFF 30 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + EXTRAPOLATION USE_GUESS + METHOD GPW + &END QS + &SCF + EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 - SCF_GUESS ATOMIC - &MIXING - ALPHA 0.70 - METHOD DIRECT_P_MIXING - &END MIXING - &PRINT - &RESTART off - &END RESTART - &END PRINT - &END SCF - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 4 4 4 - SYMMETRY ON - EPS_GEO 1.e-8 - FULL_GRID ON - VERBOSE F - PARALLEL_GROUP_SIZE 0 - &END KPOINTS - &END DFT - &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END - &CELL - ABC 3.56683 3.56683 3.56683 - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END CELL - &COORD - SCALED - C 0.000000 0.000000 0.000000 - C 0.500000 0.500000 0.000000 - C 0.500000 0.000000 0.500000 - C 0.000000 0.500000 0.500000 - C 0.250000 0.250000 0.250000 - C 0.250000 0.750000 0.750000 - C 0.750000 0.250000 0.750000 - C 0.750000 0.750000 0.250000 - &END COORD - &KIND C - BASIS_SET DZVP-GTH - POTENTIAL GTH-PADE-q4 - &END KIND - &END SUBSYS + MAX_SCF 5 + SCF_GUESS ATOMIC + &MIXING + ALPHA 0.70 + METHOD DIRECT_P_MIXING + &END MIXING + &PRINT + &RESTART off + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 3.56683 3.56683 3.56683 + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END CELL + &COORD + SCALED + C 0.000000 0.000000 0.000000 + C 0.500000 0.500000 0.000000 + C 0.500000 0.000000 0.500000 + C 0.000000 0.500000 0.500000 + C 0.250000 0.250000 0.250000 + C 0.250000 0.750000 0.750000 + C 0.750000 0.250000 0.750000 + C 0.750000 0.750000 0.250000 + &END COORD + &KIND C + BASIS_SET DZVP-GTH + POTENTIAL GTH-PADE-q4 + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL + &GLOBAL - PROJECT C - PRINT_LEVEL LOW + PRINT_LEVEL LOW + PROJECT C &END GLOBAL diff --git a/tests/QS/regtest-kp-1/c_3.inp b/tests/QS/regtest-kp-1/c_3.inp index 20c8f43bec..eb72fbaaa8 100644 --- a/tests/QS/regtest-kp-1/c_3.inp +++ b/tests/QS/regtest-kp-1/c_3.inp @@ -1,70 +1,71 @@ @SET NREP 1 &FORCE_EVAL - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 120 - REL_CUTOFF 30 - &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-12 - EXTRAPOLATION USE_GUESS - &END QS - &SCF - EPS_SCF 1.0E-6 + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &KPOINTS + EPS_GEO 1.e-8 + FULL_GRID ON + PARALLEL_GROUP_SIZE 0 + SCHEME MONKHORST-PACK 2 2 2 + SYMMETRY OFF + VERBOSE F + &END KPOINTS + &MGRID + CUTOFF 120 + REL_CUTOFF 30 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + EXTRAPOLATION USE_GUESS + METHOD GPW + &END QS + &SCF + EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 - SCF_GUESS ATOMIC - &MIXING - ALPHA 0.70 - METHOD DIRECT_P_MIXING - &END - &PRINT - &RESTART off - &END RESTART - &END PRINT - &END SCF - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 2 2 2 - SYMMETRY OFF - EPS_GEO 1.e-8 - FULL_GRID ON - VERBOSE F - PARALLEL_GROUP_SIZE 0 - &END KPOINTS - &END DFT - &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END - &CELL - ABC 3.56683 3.56683 3.56683 - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END CELL - &COORD - SCALED - C 0.000000 0.000000 0.000000 - C 0.500000 0.500000 0.000000 - C 0.500000 0.000000 0.500000 - C 0.000000 0.500000 0.500000 - C 0.250000 0.250000 0.250000 - C 0.250000 0.750000 0.750000 - C 0.750000 0.250000 0.750000 - C 0.750000 0.750000 0.250000 - &END COORD - &KIND C - BASIS_SET DZVP-GTH - POTENTIAL GTH-PADE-q4 - &END KIND - &END SUBSYS + MAX_SCF 5 + SCF_GUESS ATOMIC + &MIXING + ALPHA 0.70 + METHOD DIRECT_P_MIXING + &END MIXING + &PRINT + &RESTART off + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 3.56683 3.56683 3.56683 + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END CELL + &COORD + SCALED + C 0.000000 0.000000 0.000000 + C 0.500000 0.500000 0.000000 + C 0.500000 0.000000 0.500000 + C 0.000000 0.500000 0.500000 + C 0.250000 0.250000 0.250000 + C 0.250000 0.750000 0.750000 + C 0.750000 0.250000 0.750000 + C 0.750000 0.750000 0.250000 + &END COORD + &KIND C + BASIS_SET DZVP-GTH + POTENTIAL GTH-PADE-q4 + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL + &GLOBAL - PROJECT C - PRINT_LEVEL LOW + PRINT_LEVEL LOW + PROJECT C &END GLOBAL diff --git a/tests/QS/regtest-kp-1/c_4.inp b/tests/QS/regtest-kp-1/c_4.inp index 20c8f43bec..eb72fbaaa8 100644 --- a/tests/QS/regtest-kp-1/c_4.inp +++ b/tests/QS/regtest-kp-1/c_4.inp @@ -1,70 +1,71 @@ @SET NREP 1 &FORCE_EVAL - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 120 - REL_CUTOFF 30 - &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-12 - EXTRAPOLATION USE_GUESS - &END QS - &SCF - EPS_SCF 1.0E-6 + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &KPOINTS + EPS_GEO 1.e-8 + FULL_GRID ON + PARALLEL_GROUP_SIZE 0 + SCHEME MONKHORST-PACK 2 2 2 + SYMMETRY OFF + VERBOSE F + &END KPOINTS + &MGRID + CUTOFF 120 + REL_CUTOFF 30 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + EXTRAPOLATION USE_GUESS + METHOD GPW + &END QS + &SCF + EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 - SCF_GUESS ATOMIC - &MIXING - ALPHA 0.70 - METHOD DIRECT_P_MIXING - &END - &PRINT - &RESTART off - &END RESTART - &END PRINT - &END SCF - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 2 2 2 - SYMMETRY OFF - EPS_GEO 1.e-8 - FULL_GRID ON - VERBOSE F - PARALLEL_GROUP_SIZE 0 - &END KPOINTS - &END DFT - &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END - &CELL - ABC 3.56683 3.56683 3.56683 - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END CELL - &COORD - SCALED - C 0.000000 0.000000 0.000000 - C 0.500000 0.500000 0.000000 - C 0.500000 0.000000 0.500000 - C 0.000000 0.500000 0.500000 - C 0.250000 0.250000 0.250000 - C 0.250000 0.750000 0.750000 - C 0.750000 0.250000 0.750000 - C 0.750000 0.750000 0.250000 - &END COORD - &KIND C - BASIS_SET DZVP-GTH - POTENTIAL GTH-PADE-q4 - &END KIND - &END SUBSYS + MAX_SCF 5 + SCF_GUESS ATOMIC + &MIXING + ALPHA 0.70 + METHOD DIRECT_P_MIXING + &END MIXING + &PRINT + &RESTART off + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 3.56683 3.56683 3.56683 + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END CELL + &COORD + SCALED + C 0.000000 0.000000 0.000000 + C 0.500000 0.500000 0.000000 + C 0.500000 0.000000 0.500000 + C 0.000000 0.500000 0.500000 + C 0.250000 0.250000 0.250000 + C 0.250000 0.750000 0.750000 + C 0.750000 0.250000 0.750000 + C 0.750000 0.750000 0.250000 + &END COORD + &KIND C + BASIS_SET DZVP-GTH + POTENTIAL GTH-PADE-q4 + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL + &GLOBAL - PROJECT C - PRINT_LEVEL LOW + PRINT_LEVEL LOW + PROJECT C &END GLOBAL diff --git a/tests/QS/regtest-kp-1/c_5.inp b/tests/QS/regtest-kp-1/c_5.inp index d6978c4bd5..dee2e1c14e 100644 --- a/tests/QS/regtest-kp-1/c_5.inp +++ b/tests/QS/regtest-kp-1/c_5.inp @@ -1,66 +1,67 @@ @SET NREP 1 &FORCE_EVAL - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 120 - REL_CUTOFF 30 - &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-12 - EXTRAPOLATION USE_GUESS - &END QS - &SCF - EPS_SCF 1.0E-6 + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &KPOINTS + EPS_GEO 1.e-8 + FULL_GRID ON + PARALLEL_GROUP_SIZE 0 + SCHEME MONKHORST-PACK 2 2 2 + SYMMETRY ON + VERBOSE F + &END KPOINTS + &MGRID + CUTOFF 120 + REL_CUTOFF 30 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + EXTRAPOLATION USE_GUESS + METHOD GPW + &END QS + &SCF + EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 2 - SCF_GUESS ATOMIC - &MIXING - ALPHA 0.70 - METHOD DIRECT_P_MIXING - &END MIXING - &END SCF - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 2 2 2 - SYMMETRY ON - EPS_GEO 1.e-8 - FULL_GRID ON - VERBOSE F - PARALLEL_GROUP_SIZE 0 - &END KPOINTS - &END DFT - &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END - &CELL - ABC 3.56683 3.56683 3.56683 - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END CELL - &COORD - SCALED - C 0.000000 0.000000 0.000000 - C 0.500000 0.500000 0.000000 - C 0.500000 0.000000 0.500000 - C 0.000000 0.500000 0.500000 - C 0.250000 0.250000 0.250000 - C 0.250000 0.750000 0.750000 - C 0.750000 0.250000 0.750000 - C 0.750000 0.750000 0.250000 - &END COORD - &KIND C - BASIS_SET DZVP-GTH - POTENTIAL GTH-PADE-q4 - &END KIND - &END SUBSYS + MAX_SCF 2 + SCF_GUESS ATOMIC + &MIXING + ALPHA 0.70 + METHOD DIRECT_P_MIXING + &END MIXING + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 3.56683 3.56683 3.56683 + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END CELL + &COORD + SCALED + C 0.000000 0.000000 0.000000 + C 0.500000 0.500000 0.000000 + C 0.500000 0.000000 0.500000 + C 0.000000 0.500000 0.500000 + C 0.250000 0.250000 0.250000 + C 0.250000 0.750000 0.750000 + C 0.750000 0.250000 0.750000 + C 0.750000 0.750000 0.250000 + &END COORD + &KIND C + BASIS_SET DZVP-GTH + POTENTIAL GTH-PADE-q4 + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL + &GLOBAL - PROJECT carbon - PRINT_LEVEL LOW + PRINT_LEVEL LOW + PROJECT carbon &END GLOBAL diff --git a/tests/QS/regtest-kp-1/c_6.inp b/tests/QS/regtest-kp-1/c_6.inp index b81750ee49..7cd1fb041d 100644 --- a/tests/QS/regtest-kp-1/c_6.inp +++ b/tests/QS/regtest-kp-1/c_6.inp @@ -1,70 +1,71 @@ @SET NREP 1 &FORCE_EVAL - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 120 - REL_CUTOFF 30 - &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-12 - EXTRAPOLATION USE_GUESS - &END QS - &SCF - EPS_SCF 1.0E-6 + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &KPOINTS + EPS_GEO 1.e-8 + FULL_GRID ON + PARALLEL_GROUP_SIZE 0 + SCHEME MONKHORST-PACK 2 2 2 + SYMMETRY ON + VERBOSE F + &END KPOINTS + &MGRID + CUTOFF 120 + REL_CUTOFF 30 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + EXTRAPOLATION USE_GUESS + METHOD GPW + &END QS + &SCF + EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 2 - SCF_GUESS RESTART - &MIXING - ALPHA 0.70 - METHOD DIRECT_P_MIXING - &END - &PRINT - &RESTART off - &END RESTART - &END PRINT - &END SCF - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 2 2 2 - SYMMETRY ON - EPS_GEO 1.e-8 - FULL_GRID ON - VERBOSE F - PARALLEL_GROUP_SIZE 0 - &END KPOINTS - &END DFT - &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END - &CELL - ABC 3.56683 3.56683 3.56683 - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END CELL - &COORD - SCALED - C 0.000000 0.000000 0.000000 - C 0.500000 0.500000 0.000000 - C 0.500000 0.000000 0.500000 - C 0.000000 0.500000 0.500000 - C 0.250000 0.250000 0.250000 - C 0.250000 0.750000 0.750000 - C 0.750000 0.250000 0.750000 - C 0.750000 0.750000 0.250000 - &END COORD - &KIND C - BASIS_SET DZVP-GTH - POTENTIAL GTH-PADE-q4 - &END KIND - &END SUBSYS + MAX_SCF 2 + SCF_GUESS RESTART + &MIXING + ALPHA 0.70 + METHOD DIRECT_P_MIXING + &END MIXING + &PRINT + &RESTART off + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 3.56683 3.56683 3.56683 + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END CELL + &COORD + SCALED + C 0.000000 0.000000 0.000000 + C 0.500000 0.500000 0.000000 + C 0.500000 0.000000 0.500000 + C 0.000000 0.500000 0.500000 + C 0.250000 0.250000 0.250000 + C 0.250000 0.750000 0.750000 + C 0.750000 0.250000 0.750000 + C 0.750000 0.750000 0.250000 + &END COORD + &KIND C + BASIS_SET DZVP-GTH + POTENTIAL GTH-PADE-q4 + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL + &GLOBAL - PROJECT carbon - PRINT_LEVEL LOW + PRINT_LEVEL LOW + PROJECT carbon &END GLOBAL diff --git a/tests/QS/regtest-kp-1/c_dos.inp b/tests/QS/regtest-kp-1/c_dos.inp index ea6f42916c..69e620a2ac 100644 --- a/tests/QS/regtest-kp-1/c_dos.inp +++ b/tests/QS/regtest-kp-1/c_dos.inp @@ -1,74 +1,75 @@ @SET NREP 1 &FORCE_EVAL - &DFT - &PRINT - &DOS - DELTA_E 0.001 - &END - &END - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 240 - REL_CUTOFF 50 - &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-10 - EXTRAPOLATION USE_GUESS - &END QS - &SCF - EPS_SCF 1.0E-6 - MAX_SCF 25 - SCF_GUESS ATOMIC - &MIXING - ALPHA 0.20 - METHOD BROYDEN_MIXING - &END - &PRINT - &RESTART off - &END RESTART - &END PRINT - &END SCF - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 2 2 2 - SYMMETRY ON - EPS_GEO 1.e-8 - FULL_GRID ON - VERBOSE F - PARALLEL_GROUP_SIZE 0 - &END KPOINTS - &END DFT - &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END - &CELL - ABC 3.56683 3.56683 3.56683 - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END CELL - &COORD - SCALED - C 0.000000 0.000000 0.000000 - C 0.500000 0.500000 0.000000 - C 0.500000 0.000000 0.500000 - C 0.000000 0.500000 0.500000 - C 0.250000 0.250000 0.250000 - C 0.250000 0.750000 0.750000 - C 0.750000 0.250000 0.750000 - C 0.750000 0.750000 0.250000 - &END COORD - &KIND C - BASIS_SET DZVP-GTH - POTENTIAL GTH-PADE-q4 - &END KIND - &END SUBSYS + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &KPOINTS + EPS_GEO 1.e-8 + FULL_GRID ON + PARALLEL_GROUP_SIZE 0 + SCHEME MONKHORST-PACK 2 2 2 + SYMMETRY ON + VERBOSE F + &END KPOINTS + &MGRID + CUTOFF 240 + REL_CUTOFF 50 + &END MGRID + &PRINT + &DOS + DELTA_E 0.001 + &END DOS + &END PRINT + &QS + EPS_DEFAULT 1.0E-10 + EXTRAPOLATION USE_GUESS + METHOD GPW + &END QS + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 25 + SCF_GUESS ATOMIC + &MIXING + ALPHA 0.20 + METHOD BROYDEN_MIXING + &END MIXING + &PRINT + &RESTART off + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 3.56683 3.56683 3.56683 + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END CELL + &COORD + SCALED + C 0.000000 0.000000 0.000000 + C 0.500000 0.500000 0.000000 + C 0.500000 0.000000 0.500000 + C 0.000000 0.500000 0.500000 + C 0.250000 0.250000 0.250000 + C 0.250000 0.750000 0.750000 + C 0.750000 0.250000 0.750000 + C 0.750000 0.750000 0.250000 + &END COORD + &KIND C + BASIS_SET DZVP-GTH + POTENTIAL GTH-PADE-q4 + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL + &GLOBAL - PROJECT C - PRINT_LEVEL LOW + PRINT_LEVEL LOW + PROJECT C &END GLOBAL diff --git a/tests/QS/regtest-kp-1/c_gapw.inp b/tests/QS/regtest-kp-1/c_gapw.inp index d981d3822f..66a4b4a307 100644 --- a/tests/QS/regtest-kp-1/c_gapw.inp +++ b/tests/QS/regtest-kp-1/c_gapw.inp @@ -1,76 +1,76 @@ @SET NREP 1 &FORCE_EVAL - &DFT - BASIS_SET_FILE_NAME ALL_BASIS_SETS - POTENTIAL_FILE_NAME ALL_POTENTIALS - &MGRID - CUTOFF 120 - &END MGRID - &QS - METHOD GAPW - EPS_DEFAULT 1.0E-08 - ALPHA0_H 10.0 - EPSFIT 1.0E-4 - EPSISO 1.0E-12 - EPSRHO0 1.0E-6 - LMAXN0 2 - LMAXN1 4 - EXTRAPOLATION USE_GUESS - &END QS - &SCF - EPS_SCF 1.0E-5 + &DFT + BASIS_SET_FILE_NAME ALL_BASIS_SETS + POTENTIAL_FILE_NAME ALL_POTENTIALS + &KPOINTS + EPS_GEO 1.e-8 + FULL_GRID ON + PARALLEL_GROUP_SIZE 0 + SCHEME MONKHORST-PACK 2 2 2 + SYMMETRY ON + VERBOSE F + &END KPOINTS + &MGRID + CUTOFF 120 + &END MGRID + &QS + ALPHA0_H 10.0 + EPSFIT 1.0E-4 + EPSISO 1.0E-12 + EPSRHO0 1.0E-6 + EPS_DEFAULT 1.0E-08 + EXTRAPOLATION USE_GUESS + LMAXN0 2 + LMAXN1 4 + METHOD GAPW + &END QS + &SCF + EPS_SCF 1.0E-5 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 - SCF_GUESS ATOMIC - &MIXING - ALPHA 0.70 - METHOD DIRECT_P_MIXING - &END - &PRINT - &RESTART off - &END RESTART - &END PRINT - &END SCF - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 2 2 2 - SYMMETRY ON - EPS_GEO 1.e-8 - FULL_GRID ON - VERBOSE F - PARALLEL_GROUP_SIZE 0 - &END KPOINTS - &END DFT - &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END - &CELL - ABC 3.56683 3.56683 3.56683 - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END CELL - &COORD - SCALED - C 0.000000 0.000000 0.000000 - C 0.500000 0.500000 0.000000 - C 0.500000 0.000000 0.500000 - C 0.000000 0.500000 0.500000 - C 0.250000 0.250000 0.250000 - C 0.250000 0.750000 0.750000 - C 0.750000 0.250000 0.750000 - C 0.750000 0.750000 0.250000 - &END COORD - &KIND C - BASIS_SET DZVP-ALL - POTENTIAL ALL - &END KIND - &END SUBSYS + MAX_SCF 5 + SCF_GUESS ATOMIC + &MIXING + ALPHA 0.70 + METHOD DIRECT_P_MIXING + &END MIXING + &PRINT + &RESTART off + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 3.56683 3.56683 3.56683 + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END CELL + &COORD + SCALED + C 0.000000 0.000000 0.000000 + C 0.500000 0.500000 0.000000 + C 0.500000 0.000000 0.500000 + C 0.000000 0.500000 0.500000 + C 0.250000 0.250000 0.250000 + C 0.250000 0.750000 0.750000 + C 0.750000 0.250000 0.750000 + C 0.750000 0.750000 0.250000 + &END COORD + &KIND C + BASIS_SET DZVP-ALL + POTENTIAL ALL + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT C - PRINT_LEVEL low -&END GLOBAL +&GLOBAL + PRINT_LEVEL low + PROJECT C +&END GLOBAL diff --git a/tests/QS/regtest-kp-1/c_gapwxc.inp b/tests/QS/regtest-kp-1/c_gapwxc.inp index 16f63846cb..145f78ed97 100644 --- a/tests/QS/regtest-kp-1/c_gapwxc.inp +++ b/tests/QS/regtest-kp-1/c_gapwxc.inp @@ -1,75 +1,76 @@ @SET NREP 1 &FORCE_EVAL - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 120 - &END MGRID - &QS - METHOD GAPW_XC - EPS_DEFAULT 1.0E-8 - ALPHA0_H 10.0 - EPSFIT 1.0E-4 - EPSISO 1.0E-12 - EPSRHO0 1.0E-6 - LMAXN0 2 - LMAXN1 4 - EXTRAPOLATION USE_GUESS - &END QS - &SCF - EPS_SCF 1.0E-6 + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &KPOINTS + EPS_GEO 1.e-8 + FULL_GRID ON + PARALLEL_GROUP_SIZE 0 + SCHEME MONKHORST-PACK 2 2 2 + SYMMETRY OFF + VERBOSE F + &END KPOINTS + &MGRID + CUTOFF 120 + &END MGRID + &QS + ALPHA0_H 10.0 + EPSFIT 1.0E-4 + EPSISO 1.0E-12 + EPSRHO0 1.0E-6 + EPS_DEFAULT 1.0E-8 + EXTRAPOLATION USE_GUESS + LMAXN0 2 + LMAXN1 4 + METHOD GAPW_XC + &END QS + &SCF + EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 - SCF_GUESS ATOMIC - &MIXING - ALPHA 0.70 - METHOD DIRECT_P_MIXING - &END - &PRINT - &RESTART off - &END RESTART - &END PRINT - &END SCF - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 2 2 2 - SYMMETRY OFF - EPS_GEO 1.e-8 - FULL_GRID ON - VERBOSE F - PARALLEL_GROUP_SIZE 0 - &END KPOINTS - &END DFT - &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END - &CELL - ABC 3.56683 3.56683 3.56683 - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END CELL - &COORD - SCALED - C 0.000000 0.000000 0.000000 - C 0.500000 0.500000 0.000000 - C 0.500000 0.000000 0.500000 - C 0.000000 0.500000 0.500000 - C 0.250000 0.250000 0.250000 - C 0.250000 0.750000 0.750000 - C 0.750000 0.250000 0.750000 - C 0.750000 0.750000 0.250000 - &END COORD - &KIND C - BASIS_SET DZVP-GTH - POTENTIAL GTH-PADE-q4 - &END KIND - &END SUBSYS + MAX_SCF 5 + SCF_GUESS ATOMIC + &MIXING + ALPHA 0.70 + METHOD DIRECT_P_MIXING + &END MIXING + &PRINT + &RESTART off + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 3.56683 3.56683 3.56683 + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END CELL + &COORD + SCALED + C 0.000000 0.000000 0.000000 + C 0.500000 0.500000 0.000000 + C 0.500000 0.000000 0.500000 + C 0.000000 0.500000 0.500000 + C 0.250000 0.250000 0.250000 + C 0.250000 0.750000 0.750000 + C 0.750000 0.250000 0.750000 + C 0.750000 0.750000 0.250000 + &END COORD + &KIND C + BASIS_SET DZVP-GTH + POTENTIAL GTH-PADE-q4 + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL + &GLOBAL - PROJECT C - PRINT_LEVEL LOW + PRINT_LEVEL LOW + PROJECT C &END GLOBAL diff --git a/tests/QS/regtest-kp-1/cn_1.inp b/tests/QS/regtest-kp-1/cn_1.inp index 524092aabe..e6c67d522e 100644 --- a/tests/QS/regtest-kp-1/cn_1.inp +++ b/tests/QS/regtest-kp-1/cn_1.inp @@ -1,93 +1,94 @@ @SET NREP 1 &FORCE_EVAL - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - LSD - &MGRID - CUTOFF 120 - REL_CUTOFF 30 - &END MGRID - &PRINT - &DFT_CONTROL_PARAMETERS - &END DFT_CONTROL_PARAMETERS - &MO - NDIGITS 10 - RANGE 4 25 - &EACH - QS_SCF 3 - &END EACH - &END MO - &END PRINT - &QS - METHOD GPW - EPS_DEFAULT 1.0E-12 - EXTRAPOLATION USE_GUESS - &END QS - &SCF - ADDED_MOS 200 200 - EPS_SCF 1.0E-6 + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + LSD + POTENTIAL_FILE_NAME POTENTIAL + &KPOINTS + EPS_GEO 1.e-8 + FULL_GRID ON + PARALLEL_GROUP_SIZE 0 + SCHEME MONKHORST-PACK 1 1 1 + SYMMETRY ON + VERBOSE F + WAVEFUNCTIONS REAL + &END KPOINTS + &MGRID + CUTOFF 120 + REL_CUTOFF 30 + &END MGRID + &PRINT + &DFT_CONTROL_PARAMETERS + &END DFT_CONTROL_PARAMETERS + &MO + NDIGITS 10 + RANGE 4 25 + &EACH + QS_SCF 3 + &END EACH + &END MO + &END PRINT + &QS + EPS_DEFAULT 1.0E-12 + EXTRAPOLATION USE_GUESS + METHOD GPW + &END QS + &SCF + ADDED_MOS 200 200 + EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 - SCF_GUESS ATOMIC - &MIXING - ALPHA 0.70 - METHOD DIRECT_P_MIXING - &END - &PRINT - &RESTART off - &END RESTART - &END PRINT - &SMEAR - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 1000 - EPS_FERMI_DIRAC 1.e-10 - &END SMEAR - &END SCF - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 1 1 1 - SYMMETRY ON - EPS_GEO 1.e-8 - FULL_GRID ON - VERBOSE F - PARALLEL_GROUP_SIZE 0 - WAVEFUNCTIONS REAL - &END KPOINTS - &END DFT - &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END - &CELL - ABC 3.56683 3.56683 3.56683 - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END CELL - &COORD - SCALED - C 0.000000 0.000000 0.000000 - N 0.500000 0.500000 0.000000 - C 0.500000 0.000000 0.500000 - C 0.000000 0.500000 0.500000 - C 0.250000 0.250000 0.250000 - C 0.250000 0.750000 0.750000 - C 0.750000 0.250000 0.750000 - C 0.750000 0.750000 0.250000 - &END COORD - &KIND C - BASIS_SET DZVP-GTH - POTENTIAL GTH-PADE-q4 - &END KIND - &KIND N - BASIS_SET DZVP-GTH - POTENTIAL GTH-PADE-q5 - &END KIND - &END SUBSYS + MAX_SCF 5 + SCF_GUESS ATOMIC + &MIXING + ALPHA 0.70 + METHOD DIRECT_P_MIXING + &END MIXING + &PRINT + &RESTART off + &END RESTART + &END PRINT + &SMEAR + ELECTRONIC_TEMPERATURE 1000 + EPS_FERMI_DIRAC 1.e-10 + METHOD FERMI_DIRAC + &END SMEAR + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 3.56683 3.56683 3.56683 + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END CELL + &COORD + SCALED + C 0.000000 0.000000 0.000000 + N 0.500000 0.500000 0.000000 + C 0.500000 0.000000 0.500000 + C 0.000000 0.500000 0.500000 + C 0.250000 0.250000 0.250000 + C 0.250000 0.750000 0.750000 + C 0.750000 0.250000 0.750000 + C 0.750000 0.750000 0.250000 + &END COORD + &KIND C + BASIS_SET DZVP-GTH + POTENTIAL GTH-PADE-q4 + &END KIND + &KIND N + BASIS_SET DZVP-GTH + POTENTIAL GTH-PADE-q5 + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL + &GLOBAL - PROJECT C - PRINT_LEVEL LOW + PRINT_LEVEL LOW + PROJECT C &END GLOBAL diff --git a/tests/QS/regtest-kp-2/Al_1_4.inp b/tests/QS/regtest-kp-2/Al_1_4.inp index e2a74bd2fe..25e7aeddf6 100644 --- a/tests/QS/regtest-kp-2/Al_1_4.inp +++ b/tests/QS/regtest-kp-2/Al_1_4.inp @@ -25,137 +25,135 @@ @SET xcf PBE @SET basis DZVP-MOLOPT-SR-GTH @SET bsfile BASIS_MOLOPT - &GLOBAL - PRINT_LEVEL medium - PROJECT ${element} - RUN_TYPE energy + PRINT_LEVEL medium + PROJECT ${element} + RUN_TYPE energy &END GLOBAL #&EXT_RESTART # RESTART_FILE_NAME ${element}-1.restart #&END EXT_RESTART - &FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME ${bsfile} - POTENTIAL_FILE_NAME GTH_POTENTIALS - &KPOINTS - SCHEME MONKHORST-PACK ${nkp} ${nkp} ${nkp} - SYMMETRY on - EPS_GEO 1.0E-8 - FULL_GRID on - VERBOSE on - PARALLEL_GROUP_SIZE 0 - &END KPOINTS - &MGRID - CUTOFF [Ry] ${cutoff} - NGRIDS 5 - RELATIVE_CUTOFF [Ry] ${relcut} - &END MGRID + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME ${bsfile} + POTENTIAL_FILE_NAME GTH_POTENTIALS + &KPOINTS + EPS_GEO 1.0E-8 + FULL_GRID on + PARALLEL_GROUP_SIZE 0 + SCHEME MONKHORST-PACK ${nkp} ${nkp} ${nkp} + SYMMETRY on + VERBOSE on + &END KPOINTS + &MGRID + CUTOFF [Ry] ${cutoff} + NGRIDS 5 + RELATIVE_CUTOFF [Ry] ${relcut} + &END MGRID + &PRINT + &DFT_CONTROL_PARAMETERS + &END DFT_CONTROL_PARAMETERS + &MO on + EIGENVALUES + NDIGITS 12 + OCCUPATION_NUMBERS + &EACH + QS_SCF 5 + &END EACH + &END MO + &END PRINT + &QS + EPS_DEFAULT 1.0E-10 + EXTRAPOLATION use_guess + EXTRAPOLATION_ORDER 3 + &END QS + &SCF + ADDED_MOS ${ncell}*${ncell}*${ncell}*${natom} + CHOLESKY inverse + EPS_SCF 1.0E-8 + MAX_SCF 300 + SCF_GUESS atomic + &DIAGONALIZATION on + ALGORITHM STANDARD + &END DIAGONALIZATION + &MIXING on + ALPHA 0.2 + BETA 1.5 + METHOD broyden_mixing + NBUFFER 8 + &END MIXING + &OT off + MINIMIZER CG + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF off + EPS_SCF 1.0E-7 + MAX_SCF 50 + &END OUTER_SCF + &PRINT + &RESTART off + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + QS_SCF 1 + &END EACH + &END RESTART + &END PRINT + &SMEAR on + ELECTRONIC_TEMPERATURE [K] ${t_elec} + METHOD FERMI_DIRAC + &END SMEAR + &END SCF + &XC + &XC_FUNCTIONAL ${xcf} + &END XC_FUNCTIONAL + &END XC + &END DFT &PRINT - &DFT_CONTROL_PARAMETERS - &END DFT_CONTROL_PARAMETERS - &MO on - EIGENVALUES - NDIGITS 12 - OCCUPATION_NUMBERS - &EACH - QS_SCF 5 - &END EACH - &END MO + &GRID_INFORMATION off + &END GRID_INFORMATION &END PRINT - &QS - EPS_DEFAULT 1.0E-10 - EXTRAPOLATION use_guess - EXTRAPOLATION_ORDER 3 - &END QS - &SCF - ADDED_MOS ${ncell}*${ncell}*${ncell}*${natom} - CHOLESKY inverse - EPS_SCF 1.0E-8 - MAX_SCF 300 - SCF_GUESS atomic - &DIAGONALIZATION on - ALGORITHM STANDARD - &END DIAGONALIZATION - &MIXING on - ALPHA 0.2 - BETA 1.5 - METHOD broyden_mixing - NBUFFER 8 - &END MIXING - &OT off - MINIMIZER CG - PRECONDITIONER FULL_SINGLE_INVERSE - &END OT - &OUTER_SCF off - EPS_SCF 1.0E-7 - MAX_SCF 50 - &END OUTER_SCF - &PRINT - &RESTART off - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - QS_SCF 1 - &END EACH - &END RESTART - &END PRINT - &SMEAR on - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE [K] ${t_elec} - &END SMEAR - &END SCF - &XC - &XC_FUNCTIONAL ${xcf} - &END XC_FUNCTIONAL - &END XC - &END DFT - &PRINT - &GRID_INFORMATION off - &END GRID_INFORMATION - &END PRINT - &SUBSYS - &CELL - ABC [angstrom] ${a} ${b} ${c} - ALPHA_BETA_GAMMA [deg] ${alpha} ${beta} ${gamma} - MULTIPLE_UNIT_CELL ${ncell} ${ncell} ${ncell} - &CELL_REF - ABC [angstrom] ${a_ref} ${b_ref} ${c_ref} - ALPHA_BETA_GAMMA [deg] ${alpha} ${beta} ${gamma} - MULTIPLE_UNIT_CELL ${ncell} ${ncell} ${ncell} - &END CELL_REF - &END CELL - &COORD - SCALED - ${element} 0 0 0 - ${element} 0 1/2 1/2 - ${element} 1/2 0 1/2 - ${element} 1/2 1/2 0 - &END COORD - &KIND ${element} - BASIS_SET ${basis} - POTENTIAL GTH-${xcf}-${q} - &END KIND - &PRINT - &ATOMIC_COORDINATES off - &END ATOMIC_COORDINATES - &CELL - &END CELL - &KINDS - BASIS_SET - POTENTIAL - &END KINDS - &MOLECULES off - &END MOLECULES - &SYMMETRY - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY off - MULTIPLE_UNIT_CELL ${ncell} ${ncell} ${ncell} - &END TOPOLOGY - &END SUBSYS + &SUBSYS + &CELL + ABC [angstrom] ${a} ${b} ${c} + ALPHA_BETA_GAMMA [deg] ${alpha} ${beta} ${gamma} + MULTIPLE_UNIT_CELL ${ncell} ${ncell} ${ncell} + &CELL_REF + ABC [angstrom] ${a_ref} ${b_ref} ${c_ref} + ALPHA_BETA_GAMMA [deg] ${alpha} ${beta} ${gamma} + MULTIPLE_UNIT_CELL ${ncell} ${ncell} ${ncell} + &END CELL_REF + &END CELL + &COORD + SCALED + ${element} 0 0 0 + ${element} 0 1/2 1/2 + ${element} 1/2 0 1/2 + ${element} 1/2 1/2 0 + &END COORD + &KIND ${element} + BASIS_SET ${basis} + POTENTIAL GTH-${xcf}-${q} + &END KIND + &PRINT + &ATOMIC_COORDINATES off + &END ATOMIC_COORDINATES + &CELL + &END CELL + &KINDS + BASIS_SET + POTENTIAL + &END KINDS + &MOLECULES off + &END MOLECULES + &SYMMETRY + &END SYMMETRY + &END PRINT + &TOPOLOGY + CONNECTIVITY off + MULTIPLE_UNIT_CELL ${ncell} ${ncell} ${ncell} + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-kp-2/Ar_1.inp b/tests/QS/regtest-kp-2/Ar_1.inp index ad1d7be7b8..10ca1baba2 100644 --- a/tests/QS/regtest-kp-2/Ar_1.inp +++ b/tests/QS/regtest-kp-2/Ar_1.inp @@ -1,73 +1,74 @@ @SET NREP 1 &FORCE_EVAL - STRESS_TENSOR ANALYTICAL - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 120 - REL_CUTOFF 30 - &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-12 - EXTRAPOLATION USE_GUESS - &END QS - &SCF - ADDED_MOS 200 - EPS_SCF 1.0E-6 - MAX_SCF 50 - SCF_GUESS ATOMIC - &MIXING - ALPHA 0.50 - METHOD DIRECT_P_MIXING - &END MIXING - &PRINT - &RESTART off - &END RESTART - &END PRINT - &END SCF - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 2 2 2 - SYMMETRY ON - EPS_GEO 1.e-8 - FULL_GRID ON - VERBOSE F - PARALLEL_GROUP_SIZE 0 - &END KPOINTS - &END DFT - &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END TOPOLOGY - &CELL - ABC 5.00000 5.00000 5.00000 - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END CELL - &COORD - SCALED - Ar 0.000000 0.000000 0.000000 - Ar 0.450000 0.550000 0.490000 - &END COORD - &KIND Ar - BASIS_SET DZVP-GTH - POTENTIAL GTH-PADE - &END KIND - &END SUBSYS + STRESS_TENSOR ANALYTICAL + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &KPOINTS + EPS_GEO 1.e-8 + FULL_GRID ON + PARALLEL_GROUP_SIZE 0 + SCHEME MONKHORST-PACK 2 2 2 + SYMMETRY ON + VERBOSE F + &END KPOINTS + &MGRID + CUTOFF 120 + REL_CUTOFF 30 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + EXTRAPOLATION USE_GUESS + METHOD GPW + &END QS + &SCF + ADDED_MOS 200 + EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &MIXING + ALPHA 0.50 + METHOD DIRECT_P_MIXING + &END MIXING + &PRINT + &RESTART off + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 5.00000 5.00000 5.00000 + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END CELL + &COORD + SCALED + Ar 0.000000 0.000000 0.000000 + Ar 0.450000 0.550000 0.490000 + &END COORD + &KIND Ar + BASIS_SET DZVP-GTH + POTENTIAL GTH-PADE + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Ar - PRINT_LEVEL LOW - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG - DEBUG_FORCES T - DEBUG_STRESS_TENSOR T - STOP_ON_MISMATCH T - DX 0.001 -&END DEBUG +&GLOBAL + PRINT_LEVEL LOW + PROJECT Ar + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES T + DEBUG_STRESS_TENSOR T + DX 0.001 + STOP_ON_MISMATCH T +&END DEBUG diff --git a/tests/QS/regtest-kp-2/Ar_2.inp b/tests/QS/regtest-kp-2/Ar_2.inp index b0a448bf7e..501a15efe5 100644 --- a/tests/QS/regtest-kp-2/Ar_2.inp +++ b/tests/QS/regtest-kp-2/Ar_2.inp @@ -1,66 +1,67 @@ -&FORCE_EVAL - &DFT - BASIS_SET_FILE_NAME ALL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 120 - REL_CUTOFF 30 - &END MGRID - &QS - METHOD GAPW - EPS_DEFAULT 1.0E-12 - EXTRAPOLATION USE_GUESS - &END QS - &RELATIVISTIC - METHOD DKH - DKH_ORDER 3 - POTENTIAL ERFC - TRANSFORMATION ATOM - &END RELATIVISTIC - &SCF - ADDED_MOS 200 - EPS_SCF 1.0E-6 - MAX_SCF 50 - SCF_GUESS ATOMIC - &MIXING - ALPHA 0.50 - METHOD DIRECT_P_MIXING - &END MIXING - &PRINT - &RESTART off - &END RESTART - &END PRINT - &END SCF - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 2 2 2 - SYMMETRY ON - EPS_GEO 1.e-8 - FULL_GRID ON - VERBOSE F - PARALLEL_GROUP_SIZE 0 - &END KPOINTS - &END DFT - &SUBSYS - &CELL - ABC 5.00000 5.00000 5.00000 - &END CELL - &COORD - SCALED - Ar 0.000000 0.000000 0.000000 - Ar 0.450000 0.550000 0.490000 - &END COORD - &KIND Ar - BASIS_SET DZVP-ALL - POTENTIAL ALL - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT Ar - PRINT_LEVEL LOW - RUN_TYPE ENERGY + PRINT_LEVEL LOW + PROJECT Ar + RUN_TYPE ENERGY &END GLOBAL + +&FORCE_EVAL + &DFT + BASIS_SET_FILE_NAME ALL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &KPOINTS + EPS_GEO 1.e-8 + FULL_GRID ON + PARALLEL_GROUP_SIZE 0 + SCHEME MONKHORST-PACK 2 2 2 + SYMMETRY ON + VERBOSE F + &END KPOINTS + &MGRID + CUTOFF 120 + REL_CUTOFF 30 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + EXTRAPOLATION USE_GUESS + METHOD GAPW + &END QS + &RELATIVISTIC + DKH_ORDER 3 + METHOD DKH + POTENTIAL ERFC + TRANSFORMATION ATOM + &END RELATIVISTIC + &SCF + ADDED_MOS 200 + EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &MIXING + ALPHA 0.50 + METHOD DIRECT_P_MIXING + &END MIXING + &PRINT + &RESTART off + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 5.00000 5.00000 5.00000 + &END CELL + &COORD + SCALED + Ar 0.000000 0.000000 0.000000 + Ar 0.450000 0.550000 0.490000 + &END COORD + &KIND Ar + BASIS_SET DZVP-ALL + POTENTIAL ALL + &END KIND + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-kp-2/Ar_3.inp b/tests/QS/regtest-kp-2/Ar_3.inp index f933c14824..7a96904784 100644 --- a/tests/QS/regtest-kp-2/Ar_3.inp +++ b/tests/QS/regtest-kp-2/Ar_3.inp @@ -1,66 +1,67 @@ -&FORCE_EVAL - &DFT - BASIS_SET_FILE_NAME ALL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 120 - REL_CUTOFF 30 - &END MGRID - &QS - METHOD GAPW - EPS_DEFAULT 1.0E-12 - EXTRAPOLATION USE_GUESS - &END QS - &RELATIVISTIC - METHOD ZORA - ZORA_TYPE SCMP - POTENTIAL ERFC - TRANSFORMATION ATOM - &END RELATIVISTIC - &SCF - ADDED_MOS 200 - EPS_SCF 1.0E-6 - MAX_SCF 50 - SCF_GUESS ATOMIC - &MIXING - ALPHA 0.50 - METHOD DIRECT_P_MIXING - &END MIXING - &PRINT - &RESTART off - &END RESTART - &END PRINT - &END SCF - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 2 2 2 - SYMMETRY ON - EPS_GEO 1.e-8 - FULL_GRID ON - VERBOSE F - PARALLEL_GROUP_SIZE 0 - &END KPOINTS - &END DFT - &SUBSYS - &CELL - ABC 5.00000 5.00000 5.00000 - &END CELL - &COORD - SCALED - Ar 0.000000 0.000000 0.000000 - Ar 0.450000 0.550000 0.490000 - &END COORD - &KIND Ar - BASIS_SET DZVP-ALL - POTENTIAL ALL - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT Ar - PRINT_LEVEL LOW - RUN_TYPE ENERGY + PRINT_LEVEL LOW + PROJECT Ar + RUN_TYPE ENERGY &END GLOBAL + +&FORCE_EVAL + &DFT + BASIS_SET_FILE_NAME ALL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &KPOINTS + EPS_GEO 1.e-8 + FULL_GRID ON + PARALLEL_GROUP_SIZE 0 + SCHEME MONKHORST-PACK 2 2 2 + SYMMETRY ON + VERBOSE F + &END KPOINTS + &MGRID + CUTOFF 120 + REL_CUTOFF 30 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + EXTRAPOLATION USE_GUESS + METHOD GAPW + &END QS + &RELATIVISTIC + METHOD ZORA + POTENTIAL ERFC + TRANSFORMATION ATOM + ZORA_TYPE SCMP + &END RELATIVISTIC + &SCF + ADDED_MOS 200 + EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &MIXING + ALPHA 0.50 + METHOD DIRECT_P_MIXING + &END MIXING + &PRINT + &RESTART off + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 5.00000 5.00000 5.00000 + &END CELL + &COORD + SCALED + Ar 0.000000 0.000000 0.000000 + Ar 0.450000 0.550000 0.490000 + &END COORD + &KIND Ar + BASIS_SET DZVP-ALL + POTENTIAL ALL + &END KIND + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-kp-2/C_band1.inp b/tests/QS/regtest-kp-2/C_band1.inp index a9063c7c8f..4b4e1698cc 100644 --- a/tests/QS/regtest-kp-2/C_band1.inp +++ b/tests/QS/regtest-kp-2/C_band1.inp @@ -1,100 +1,101 @@ -&FORCE_EVAL - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 120 - REL_CUTOFF 30 - &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-10 - EXTRAPOLATION USE_GUESS - &END QS - &SCF - CHOLESKY OFF - EPS_EIGVAL 1.0E-5 - EPS_SCF 1.0E-4 - MAX_SCF 20 - SCF_GUESS ATOMIC - &MIXING - ALPHA 0.70 - METHOD DIRECT_P_MIXING - &END MIXING - &PRINT - &RESTART off - &END RESTART - &END PRINT - &END SCF - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 1 1 1 - SYMMETRY OFF - WAVEFUNCTIONS REAL - EPS_GEO 1.e-8 - FULL_GRID ON - VERBOSE F - PARALLEL_GROUP_SIZE 0 - &END KPOINTS - &PRINT - &BAND_STRUCTURE - ADDED_MOS 2 - FILE_NAME xx.bs - &KPOINT_SET - UNITS B_VECTOR - SPECIAL_POINT Gamma 0.0 0.0 0.0 - SPECIAL_POINT X 1.0 0.0 0.0 - NPOINTS 10 - &END KPOINT_SET - &KPOINT_SET - UNITS B_VECTOR - SPECIAL_POINT 0.0 0.0 0.0 - SPECIAL_POINT 0.5 0.5 0.5 - SPECIAL_POINT 1.0 0.0 0.0 - NPOINTS 5 - &END KPOINT_SET - &END BAND_STRUCTURE - &KS_CSR_WRITE - BINARY .TRUE. - UPPER_TRIANGULAR .TRUE. - THRESHOLD 1.0E-4 - &END KS_CSR_WRITE - &S_CSR_WRITE - BINARY .TRUE. - UPPER_TRIANGULAR .TRUE. - THRESHOLD 1.0E-4 - &END S_CSR_WRITE - &END PRINT - &END DFT - &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 - &END TOPOLOGY - &CELL - ABC 3.56683 3.56683 3.56683 - MULTIPLE_UNIT_CELL 1 1 1 - &END CELL - &COORD - SCALED - C 0.000000 0.000000 0.000000 - C 0.500000 0.500000 0.000000 - C 0.500000 0.000000 0.500000 - C 0.000000 0.500000 0.500000 - C 0.250000 0.250000 0.250000 - C 0.250000 0.750000 0.750000 - C 0.750000 0.250000 0.750000 - C 0.750000 0.750000 0.250000 - &END COORD - &KIND C - BASIS_SET DZVP-GTH - POTENTIAL GTH-PADE-q4 - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT C - PRINT_LEVEL LOW + PRINT_LEVEL LOW + PROJECT C &END GLOBAL + +&FORCE_EVAL + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &KPOINTS + EPS_GEO 1.e-8 + FULL_GRID ON + PARALLEL_GROUP_SIZE 0 + SCHEME MONKHORST-PACK 1 1 1 + SYMMETRY OFF + VERBOSE F + WAVEFUNCTIONS REAL + &END KPOINTS + &MGRID + CUTOFF 120 + REL_CUTOFF 30 + &END MGRID + &PRINT + &BAND_STRUCTURE + ADDED_MOS 2 + FILE_NAME xx.bs + &KPOINT_SET + NPOINTS 10 + SPECIAL_POINT Gamma 0.0 0.0 0.0 + SPECIAL_POINT X 1.0 0.0 0.0 + UNITS B_VECTOR + &END KPOINT_SET + &KPOINT_SET + NPOINTS 5 + SPECIAL_POINT 0.0 0.0 0.0 + SPECIAL_POINT 0.5 0.5 0.5 + SPECIAL_POINT 1.0 0.0 0.0 + UNITS B_VECTOR + &END KPOINT_SET + &END BAND_STRUCTURE + &KS_CSR_WRITE + BINARY .TRUE. + THRESHOLD 1.0E-4 + UPPER_TRIANGULAR .TRUE. + &END KS_CSR_WRITE + &S_CSR_WRITE + BINARY .TRUE. + THRESHOLD 1.0E-4 + UPPER_TRIANGULAR .TRUE. + &END S_CSR_WRITE + &END PRINT + &QS + EPS_DEFAULT 1.0E-10 + EXTRAPOLATION USE_GUESS + METHOD GPW + &END QS + &SCF + CHOLESKY OFF + EPS_EIGVAL 1.0E-5 + EPS_SCF 1.0E-4 + MAX_SCF 20 + SCF_GUESS ATOMIC + &MIXING + ALPHA 0.70 + METHOD DIRECT_P_MIXING + &END MIXING + &PRINT + &RESTART off + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 3.56683 3.56683 3.56683 + MULTIPLE_UNIT_CELL 1 1 1 + &END CELL + &COORD + SCALED + C 0.000000 0.000000 0.000000 + C 0.500000 0.500000 0.000000 + C 0.500000 0.000000 0.500000 + C 0.000000 0.500000 0.500000 + C 0.250000 0.250000 0.250000 + C 0.250000 0.750000 0.750000 + C 0.750000 0.250000 0.750000 + C 0.750000 0.750000 0.250000 + &END COORD + &KIND C + BASIS_SET DZVP-GTH + POTENTIAL GTH-PADE-q4 + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-kp-2/C_band2.inp b/tests/QS/regtest-kp-2/C_band2.inp index bf639e8a5e..2eafec8c4b 100644 --- a/tests/QS/regtest-kp-2/C_band2.inp +++ b/tests/QS/regtest-kp-2/C_band2.inp @@ -1,82 +1,83 @@ -&FORCE_EVAL - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 120 - REL_CUTOFF 30 - &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-10 - EXTRAPOLATION USE_GUESS - &END QS - &SCF - CHOLESKY OFF - EPS_EIGVAL 1.0E-5 - EPS_SCF 1.0E-4 - MAX_SCF 20 - SCF_GUESS ATOMIC - &MIXING - ALPHA 0.70 - METHOD DIRECT_P_MIXING - &END MIXING - &PRINT - &RESTART off - &END RESTART - &END PRINT - &END SCF - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 1 1 1 - SYMMETRY OFF - WAVEFUNCTIONS REAL - EPS_GEO 1.e-8 - FULL_GRID ON - VERBOSE F - PARALLEL_GROUP_SIZE 0 - &END KPOINTS - &PRINT - &BAND_STRUCTURE - FILE_NAME xx.bs - &KPOINT_SET - UNITS CART_BOHR - NPOINTS 10 - SPECIAL_POINT 0.0 0.0 0.0 - SPECIAL_POINT 1.0 0.0 0.0 - &END KPOINT_SET - &END BAND_STRUCTURE - &END PRINT - &END DFT - &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 - &END TOPOLOGY - &CELL - ABC 3.56683 3.56683 3.56683 - MULTIPLE_UNIT_CELL 1 1 1 - &END CELL - &COORD - SCALED - C 0.000000 0.000000 0.000000 - C 0.500000 0.500000 0.000000 - C 0.500000 0.000000 0.500000 - C 0.000000 0.500000 0.500000 - C 0.250000 0.250000 0.250000 - C 0.250000 0.750000 0.750000 - C 0.750000 0.250000 0.750000 - C 0.750000 0.750000 0.250000 - &END COORD - &KIND C - BASIS_SET DZVP-GTH - POTENTIAL GTH-PADE-q4 - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT C - PRINT_LEVEL LOW + PRINT_LEVEL LOW + PROJECT C &END GLOBAL + +&FORCE_EVAL + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &KPOINTS + EPS_GEO 1.e-8 + FULL_GRID ON + PARALLEL_GROUP_SIZE 0 + SCHEME MONKHORST-PACK 1 1 1 + SYMMETRY OFF + VERBOSE F + WAVEFUNCTIONS REAL + &END KPOINTS + &MGRID + CUTOFF 120 + REL_CUTOFF 30 + &END MGRID + &PRINT + &BAND_STRUCTURE + FILE_NAME xx.bs + &KPOINT_SET + NPOINTS 10 + SPECIAL_POINT 0.0 0.0 0.0 + SPECIAL_POINT 1.0 0.0 0.0 + UNITS CART_BOHR + &END KPOINT_SET + &END BAND_STRUCTURE + &END PRINT + &QS + EPS_DEFAULT 1.0E-10 + EXTRAPOLATION USE_GUESS + METHOD GPW + &END QS + &SCF + CHOLESKY OFF + EPS_EIGVAL 1.0E-5 + EPS_SCF 1.0E-4 + MAX_SCF 20 + SCF_GUESS ATOMIC + &MIXING + ALPHA 0.70 + METHOD DIRECT_P_MIXING + &END MIXING + &PRINT + &RESTART off + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 3.56683 3.56683 3.56683 + MULTIPLE_UNIT_CELL 1 1 1 + &END CELL + &COORD + SCALED + C 0.000000 0.000000 0.000000 + C 0.500000 0.500000 0.000000 + C 0.500000 0.000000 0.500000 + C 0.000000 0.500000 0.500000 + C 0.250000 0.250000 0.250000 + C 0.250000 0.750000 0.750000 + C 0.750000 0.250000 0.750000 + C 0.750000 0.750000 0.250000 + &END COORD + &KIND C + BASIS_SET DZVP-GTH + POTENTIAL GTH-PADE-q4 + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-kp-2/C_band3.inp b/tests/QS/regtest-kp-2/C_band3.inp index c9e4c3adc8..2525a396a1 100644 --- a/tests/QS/regtest-kp-2/C_band3.inp +++ b/tests/QS/regtest-kp-2/C_band3.inp @@ -1,74 +1,75 @@ -&FORCE_EVAL - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 120 - REL_CUTOFF 30 - &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-10 - &END QS - &SCF - EPS_SCF 1.0E-6 - MAX_SCF 8 - SCF_GUESS ATOMIC - &OT - MINIMIZER DIIS - PRECONDITIONER FULL_ALL - &END OT - &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 20 - &END OUTER_SCF - &PRINT - &RESTART off - &END RESTART - &END PRINT - &END SCF - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &PRINT - &BAND_STRUCTURE - FILE_NAME xx.bs - &KPOINT_SET - UNITS CART_BOHR - NPOINTS 10 - SPECIAL_POINT 0.0 0.0 0.0 - SPECIAL_POINT 1.0 0.0 0.0 - &END KPOINT_SET - &END BAND_STRUCTURE - &END PRINT - &END DFT - &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 - &END TOPOLOGY - &CELL - ABC 3.56683 3.56683 3.56683 - MULTIPLE_UNIT_CELL 1 1 1 - &END CELL - &COORD - SCALED - C 0.000000 0.000000 0.000000 - C 0.500000 0.500000 0.000000 - C 0.500000 0.000000 0.500000 - C 0.000000 0.500000 0.500000 - C 0.250000 0.250000 0.250000 - C 0.250000 0.750000 0.750000 - C 0.750000 0.250000 0.750000 - C 0.750000 0.750000 0.250000 - &END COORD - &KIND C - BASIS_SET DZVP-GTH - POTENTIAL GTH-PADE-q4 - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT C - PRINT_LEVEL LOW + PRINT_LEVEL LOW + PROJECT C &END GLOBAL + +&FORCE_EVAL + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 120 + REL_CUTOFF 30 + &END MGRID + &PRINT + &BAND_STRUCTURE + FILE_NAME xx.bs + &KPOINT_SET + NPOINTS 10 + SPECIAL_POINT 0.0 0.0 0.0 + SPECIAL_POINT 1.0 0.0 0.0 + UNITS CART_BOHR + &END KPOINT_SET + &END BAND_STRUCTURE + &END PRINT + &QS + EPS_DEFAULT 1.0E-10 + METHOD GPW + &END QS + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 8 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 20 + &END OUTER_SCF + &PRINT + &RESTART off + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 3.56683 3.56683 3.56683 + MULTIPLE_UNIT_CELL 1 1 1 + &END CELL + &COORD + SCALED + C 0.000000 0.000000 0.000000 + C 0.500000 0.500000 0.000000 + C 0.500000 0.000000 0.500000 + C 0.000000 0.500000 0.500000 + C 0.250000 0.250000 0.250000 + C 0.250000 0.750000 0.750000 + C 0.750000 0.250000 0.750000 + C 0.750000 0.750000 0.250000 + &END COORD + &KIND C + BASIS_SET DZVP-GTH + POTENTIAL GTH-PADE-q4 + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-kp-2/C_bs.inp b/tests/QS/regtest-kp-2/C_bs.inp index 14a4199595..b0b11de040 100644 --- a/tests/QS/regtest-kp-2/C_bs.inp +++ b/tests/QS/regtest-kp-2/C_bs.inp @@ -1,83 +1,83 @@ &GLOBAL - PROJECT C_bs - RUN_TYPE ENERGY - PRINT_LEVEL LOW + PRINT_LEVEL LOW + PROJECT C_bs + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 100 - &END MGRID - &QS - EPS_DEFAULT 1.0E-08 - EXTRAPOLATION USE_GUESS - &END QS - &SCF - ADDED_MOS 2 - CHOLESKY INVERSE - EPS_SCF 1.0E-6 + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS + &KPOINTS + FULL_GRID ON + KPOINT 0.341666666667 0.3166666666667 0.0 1. + KPOINT 0.333333333333 0.3333333333333 0.0 1. + KPOINT 0.32 0.32 0.0 1. + PARALLEL_GROUP_SIZE 0 + SCHEME GENERAL + SYMMETRY OFF + &END KPOINTS + &MGRID + CUTOFF 100 + &END MGRID + &PRINT + &MO + ADD_LAST numeric + EIGENVALUES .TRUE. + &EACH + QS_SCF 0 + &END EACH + &END MO + &END PRINT + &QS + EPS_DEFAULT 1.0E-08 + EXTRAPOLATION USE_GUESS + &END QS + &SCF + ADDED_MOS 2 + CHOLESKY INVERSE + EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 1 - SCF_GUESS ATOMIC - &SMEAR ON - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE [K] 30 - &END SMEAR - &DIAGONALIZATION - ALGORITHM STANDARD - &END DIAGONALIZATION - &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.1 - BETA 1.5 - NBROYDEN 8 - &END MIXING - &PRINT - &RESTART off - &END RESTART - &END PRINT - &END SCF - &XC - &XC_FUNCTIONAL LDA - &END XC_FUNCTIONAL - &END XC - &KPOINTS - SCHEME GENERAL - SYMMETRY OFF - FULL_GRID ON - PARALLEL_GROUP_SIZE 0 - KPOINT 0.341666666667 0.3166666666667 0.0 1. - KPOINT 0.333333333333 0.3333333333333 0.0 1. - KPOINT 0.32 0.32 0.0 1. - &END KPOINTS - &PRINT - &MO - EIGENVALUES .TRUE. - &EACH - QS_SCF 0 - &END EACH - ADD_LAST numeric - &END MO - &END PRINT - &END DFT - &SUBSYS - &COORD - C 0.0000 0.0000000 0.0000 - C 0.0000 1.4252366 0.0000 - &END COORD - &CELL - PERIODIC XYZ - A 2.46857000 0.00000000 0.0000 - B -1.23428500 2.13784433 0.0000 - C 0.00000000 0.00000000 15.0 - &END CELL - &KIND C - BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE - &END KIND - &END SUBSYS + MAX_SCF 1 + SCF_GUESS ATOMIC + &DIAGONALIZATION + ALGORITHM STANDARD + &END DIAGONALIZATION + &MIXING + ALPHA 0.1 + BETA 1.5 + METHOD BROYDEN_MIXING + NBROYDEN 8 + &END MIXING + &PRINT + &RESTART off + &END RESTART + &END PRINT + &SMEAR ON + ELECTRONIC_TEMPERATURE [K] 30 + METHOD FERMI_DIRAC + &END SMEAR + &END SCF + &XC + &XC_FUNCTIONAL LDA + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + A 2.46857000 0.00000000 0.0000 + B -1.23428500 2.13784433 0.0000 + C 0.00000000 0.00000000 15.0 + PERIODIC XYZ + &END CELL + &COORD + C 0.0000 0.0000000 0.0000 + C 0.0000 1.4252366 0.0000 + &END COORD + &KIND C + BASIS_SET DZVP-MOLOPT-GTH + POTENTIAL GTH-PBE + &END KIND + &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-kp-2/H_sym.inp b/tests/QS/regtest-kp-2/H_sym.inp index 35407cbf6a..bf4034d30c 100644 --- a/tests/QS/regtest-kp-2/H_sym.inp +++ b/tests/QS/regtest-kp-2/H_sym.inp @@ -1,78 +1,78 @@ &GLOBAL - PROJECT H - RUN_TYPE ENERGY - PRINT_LEVEL HIGH + PRINT_LEVEL HIGH + PROJECT H + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 100 - &END MGRID - &QS - EPS_DEFAULT 1.0E-08 - EXTRAPOLATION USE_GUESS - &END QS - &SCF - ADDED_MOS 50 - CHOLESKY INVERSE - EPS_SCF 1.0E-6 + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS + &KPOINTS + EPS_GEO 1.0E-4 + FULL_GRID ON + PARALLEL_GROUP_SIZE 0 + SCHEME MONKHORST-PACK 6 6 6 + SYMMETRY ON + VERBOSE T + &END KPOINTS + &MGRID + CUTOFF 100 + &END MGRID + &QS + EPS_DEFAULT 1.0E-08 + EXTRAPOLATION USE_GUESS + &END QS + &SCF + ADDED_MOS 50 + CHOLESKY INVERSE + EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 1 - SCF_GUESS ATOMIC - &DIAGONALIZATION - ALGORITHM STANDARD - &END DIAGONALIZATION - &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.1 - BETA 1.5 - NBROYDEN 8 - &END MIXING - &PRINT - &RESTART off - &END RESTART - &END PRINT - &SMEAR on - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE [K] 300 - &END SMEAR - &END SCF - &XC - &XC_FUNCTIONAL LDA - &END XC_FUNCTIONAL - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 6 6 6 - SYMMETRY ON - EPS_GEO 1.0E-4 - FULL_GRID ON - VERBOSE T - PARALLEL_GROUP_SIZE 0 - &END KPOINTS - &END DFT - &SUBSYS - &CELL - MULTIPLE_UNIT_CELL 1 1 1 - ABC 4.00759 4.00759 5.00307 - ALPHA_BETA_GAMMA 90 90 120 - &END CELL - &COORD - H 0.33333 0.66667 0.17498 - H 0.66667 0.33333 0.82502 - H 0.66667 0.33333 0.67498 - H 0.33333 0.66667 0.32502 - SCALED T - &END COORD - &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 - &END TOPOLOGY - &KIND H - BASIS_SET SZV-MOLOPT-SR-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &END SUBSYS + MAX_SCF 1 + SCF_GUESS ATOMIC + &DIAGONALIZATION + ALGORITHM STANDARD + &END DIAGONALIZATION + &MIXING + ALPHA 0.1 + BETA 1.5 + METHOD BROYDEN_MIXING + NBROYDEN 8 + &END MIXING + &PRINT + &RESTART off + &END RESTART + &END PRINT + &SMEAR on + ELECTRONIC_TEMPERATURE [K] 300 + METHOD FERMI_DIRAC + &END SMEAR + &END SCF + &XC + &XC_FUNCTIONAL LDA + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.00759 4.00759 5.00307 + ALPHA_BETA_GAMMA 90 90 120 + MULTIPLE_UNIT_CELL 1 1 1 + &END CELL + &COORD + H 0.33333 0.66667 0.17498 + H 0.66667 0.33333 0.82502 + H 0.66667 0.33333 0.67498 + H 0.33333 0.66667 0.32502 + SCALED T + &END COORD + &KIND H + BASIS_SET SZV-MOLOPT-SR-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-kp-2/cc1.inp b/tests/QS/regtest-kp-2/cc1.inp index 9ee5a42210..e6729c1f83 100644 --- a/tests/QS/regtest-kp-2/cc1.inp +++ b/tests/QS/regtest-kp-2/cc1.inp @@ -1,73 +1,74 @@ @SET NREP 1 &FORCE_EVAL - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 120 - REL_CUTOFF 30 - &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-14 - EXTRAPOLATION USE_GUESS - &END QS - &SCF - CHOLESKY OFF - EPS_EIGVAL 1.0E-5 - EPS_SCF 1.0E-6 + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &KPOINTS + EPS_GEO 1.e-8 + FULL_GRID ON + PARALLEL_GROUP_SIZE 0 + SCHEME MONKHORST-PACK 1 1 1 + SYMMETRY ON + VERBOSE F + WAVEFUNCTIONS REAL + &END KPOINTS + &MGRID + CUTOFF 120 + REL_CUTOFF 30 + &END MGRID + &QS + EPS_DEFAULT 1.0E-14 + EXTRAPOLATION USE_GUESS + METHOD GPW + &END QS + &SCF + CHOLESKY OFF + EPS_EIGVAL 1.0E-5 + EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 2 - SCF_GUESS ATOMIC - &MIXING - ALPHA 0.70 - METHOD DIRECT_P_MIXING - &END MIXING - &PRINT - &RESTART off - &END RESTART - &END PRINT - &END SCF - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 1 1 1 - SYMMETRY ON - WAVEFUNCTIONS REAL - EPS_GEO 1.e-8 - FULL_GRID ON - VERBOSE F - PARALLEL_GROUP_SIZE 0 - &END KPOINTS - &END DFT - &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END TOPOLOGY - &CELL - ABC 3.56683 3.56683 3.56683 - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END CELL - &COORD - SCALED - C 0.000000 0.000000 0.000000 - C 0.500000 0.500000 0.000000 - C 0.500000 0.000000 0.500000 - C 0.000000 0.500000 0.500000 - C 0.250000 0.250000 0.250000 - C 0.250000 0.750000 0.750000 - C 0.750000 0.250000 0.750000 - C 0.750000 0.750000 0.250000 - &END COORD - &KIND C - BASIS_SET TZV2P-GTH - POTENTIAL GTH-PADE-q4 - &END KIND - &END SUBSYS + MAX_SCF 2 + SCF_GUESS ATOMIC + &MIXING + ALPHA 0.70 + METHOD DIRECT_P_MIXING + &END MIXING + &PRINT + &RESTART off + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 3.56683 3.56683 3.56683 + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END CELL + &COORD + SCALED + C 0.000000 0.000000 0.000000 + C 0.500000 0.500000 0.000000 + C 0.500000 0.000000 0.500000 + C 0.000000 0.500000 0.500000 + C 0.250000 0.250000 0.250000 + C 0.250000 0.750000 0.750000 + C 0.750000 0.250000 0.750000 + C 0.750000 0.750000 0.250000 + &END COORD + &KIND C + BASIS_SET TZV2P-GTH + POTENTIAL GTH-PADE-q4 + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL + &GLOBAL - PROJECT C - PRINT_LEVEL LOW + PRINT_LEVEL LOW + PROJECT C &END GLOBAL diff --git a/tests/QS/regtest-kp-2/cc2.inp b/tests/QS/regtest-kp-2/cc2.inp index bdabd8d05b..772a4ed9d1 100644 --- a/tests/QS/regtest-kp-2/cc2.inp +++ b/tests/QS/regtest-kp-2/cc2.inp @@ -1,73 +1,74 @@ @SET NREP 1 &FORCE_EVAL - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 120 - REL_CUTOFF 30 - &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-14 - EXTRAPOLATION USE_GUESS - &END QS - &SCF - CHOLESKY OFF - EPS_EIGVAL 1.e-5 - EPS_SCF 1.0E-6 + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &KPOINTS + EPS_GEO 1.e-8 + FULL_GRID ON + PARALLEL_GROUP_SIZE 0 + SCHEME MONKHORST-PACK 2 2 2 + SYMMETRY ON + VERBOSE F + WAVEFUNCTIONS COMPLEX + &END KPOINTS + &MGRID + CUTOFF 120 + REL_CUTOFF 30 + &END MGRID + &QS + EPS_DEFAULT 1.0E-14 + EXTRAPOLATION USE_GUESS + METHOD GPW + &END QS + &SCF + CHOLESKY OFF + EPS_EIGVAL 1.e-5 + EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 2 - SCF_GUESS ATOMIC - &MIXING - ALPHA 0.70 - METHOD DIRECT_P_MIXING - &END MIXING - &PRINT - &RESTART off - &END RESTART - &END PRINT - &END SCF - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 2 2 2 - SYMMETRY ON - WAVEFUNCTIONS COMPLEX - EPS_GEO 1.e-8 - FULL_GRID ON - VERBOSE F - PARALLEL_GROUP_SIZE 0 - &END KPOINTS - &END DFT - &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END TOPOLOGY - &CELL - ABC 3.56683 3.56683 3.56683 - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END CELL - &COORD - SCALED - C 0.000000 0.000000 0.000000 - C 0.500000 0.500000 0.000000 - C 0.500000 0.000000 0.500000 - C 0.000000 0.500000 0.500000 - C 0.250000 0.250000 0.250000 - C 0.250000 0.750000 0.750000 - C 0.750000 0.250000 0.750000 - C 0.750000 0.750000 0.250000 - &END COORD - &KIND C - BASIS_SET TZV2P-GTH - POTENTIAL GTH-PADE-q4 - &END KIND - &END SUBSYS + MAX_SCF 2 + SCF_GUESS ATOMIC + &MIXING + ALPHA 0.70 + METHOD DIRECT_P_MIXING + &END MIXING + &PRINT + &RESTART off + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 3.56683 3.56683 3.56683 + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END CELL + &COORD + SCALED + C 0.000000 0.000000 0.000000 + C 0.500000 0.500000 0.000000 + C 0.500000 0.000000 0.500000 + C 0.000000 0.500000 0.500000 + C 0.250000 0.250000 0.250000 + C 0.250000 0.750000 0.750000 + C 0.750000 0.250000 0.750000 + C 0.750000 0.750000 0.250000 + &END COORD + &KIND C + BASIS_SET TZV2P-GTH + POTENTIAL GTH-PADE-q4 + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL + &GLOBAL - PROJECT C - PRINT_LEVEL LOW + PRINT_LEVEL LOW + PROJECT C &END GLOBAL diff --git a/tests/QS/regtest-kp-2/cc2_lri.inp b/tests/QS/regtest-kp-2/cc2_lri.inp index 81722f5271..21dc465527 100644 --- a/tests/QS/regtest-kp-2/cc2_lri.inp +++ b/tests/QS/regtest-kp-2/cc2_lri.inp @@ -1,82 +1,83 @@ @SET NREP 1 &FORCE_EVAL - &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 120 - REL_CUTOFF 30 - &END MGRID - &QS - METHOD LRIGPW - EPS_DEFAULT 1.0E-14 - EXTRAPOLATION USE_GUESS - &LRIGPW - RI_STATISTIC T - EPS_O3_INT 1.e-14 - PPL_RI F - EXACT_1C_TERMS F - DISTANT_PAIR_APPROXIMATION T - DISTANT_PAIR_METHOD LW - DISTANT_PAIR_RADII 6.0 10.0 - &END LRIGPW - &END QS - &SCF - CHOLESKY OFF - EPS_EIGVAL 1.0E-5 - EPS_SCF 1.0E-6 + &DFT + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL + &KPOINTS + EPS_GEO 1.e-8 + FULL_GRID ON + PARALLEL_GROUP_SIZE 0 + SCHEME MONKHORST-PACK 2 2 2 + SYMMETRY ON + VERBOSE F + WAVEFUNCTIONS COMPLEX + &END KPOINTS + &MGRID + CUTOFF 120 + REL_CUTOFF 30 + &END MGRID + &QS + EPS_DEFAULT 1.0E-14 + EXTRAPOLATION USE_GUESS + METHOD LRIGPW + &LRIGPW + DISTANT_PAIR_APPROXIMATION T + DISTANT_PAIR_METHOD LW + DISTANT_PAIR_RADII 6.0 10.0 + EPS_O3_INT 1.e-14 + EXACT_1C_TERMS F + PPL_RI F + RI_STATISTIC T + &END LRIGPW + &END QS + &SCF + CHOLESKY OFF + EPS_EIGVAL 1.0E-5 + EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 2 - SCF_GUESS ATOMIC - &MIXING - ALPHA 0.70 - METHOD DIRECT_P_MIXING - &END MIXING - &PRINT - &RESTART off - &END RESTART - &END PRINT - &END SCF - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 2 2 2 - SYMMETRY ON - WAVEFUNCTIONS COMPLEX - EPS_GEO 1.e-8 - FULL_GRID ON - VERBOSE F - PARALLEL_GROUP_SIZE 0 - &END KPOINTS - &END DFT - &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END TOPOLOGY - &CELL - ABC 3.56683 3.56683 3.56683 - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END CELL - &COORD - SCALED - C 0.000000 0.000000 0.000000 - C 0.500000 0.500000 0.000000 - C 0.500000 0.000000 0.500000 - C 0.000000 0.500000 0.500000 - C 0.250000 0.250000 0.250000 - C 0.250000 0.750000 0.750000 - C 0.750000 0.250000 0.750000 - C 0.750000 0.750000 0.250000 - &END COORD - &KIND C - BASIS_SET ORB DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PADE-q4 - &END KIND - &END SUBSYS + MAX_SCF 2 + SCF_GUESS ATOMIC + &MIXING + ALPHA 0.70 + METHOD DIRECT_P_MIXING + &END MIXING + &PRINT + &RESTART off + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 3.56683 3.56683 3.56683 + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END CELL + &COORD + SCALED + C 0.000000 0.000000 0.000000 + C 0.500000 0.500000 0.000000 + C 0.500000 0.000000 0.500000 + C 0.000000 0.500000 0.500000 + C 0.250000 0.250000 0.250000 + C 0.250000 0.750000 0.750000 + C 0.750000 0.250000 0.750000 + C 0.750000 0.750000 0.250000 + &END COORD + &KIND C + BASIS_SET ORB DZVP-MOLOPT-SR-GTH + POTENTIAL GTH-PADE-q4 + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL + &GLOBAL - PROJECT C - PRINT_LEVEL LOW + PRINT_LEVEL LOW + PROJECT C &END GLOBAL diff --git a/tests/QS/regtest-kp-2/ccn1.inp b/tests/QS/regtest-kp-2/ccn1.inp index ee7b9763bd..dcc8db0a01 100644 --- a/tests/QS/regtest-kp-2/ccn1.inp +++ b/tests/QS/regtest-kp-2/ccn1.inp @@ -1,72 +1,73 @@ @SET NREP 1 &FORCE_EVAL - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 120 - REL_CUTOFF 30 - &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-14 - EXTRAPOLATION USE_GUESS - &END QS - &SCF - CHOLESKY OFF - EPS_EIGVAL 1.0E-14 - EPS_SCF 1.0E-6 + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 120 + REL_CUTOFF 30 + &END MGRID + &PRINT + &OVERLAP_CONDITION + 1-NORM + DIAGONALIZATION + ARNOLDI + &END OVERLAP_CONDITION + &END PRINT + &QS + EPS_DEFAULT 1.0E-14 + EXTRAPOLATION USE_GUESS + METHOD GPW + &END QS + &SCF + CHOLESKY OFF + EPS_EIGVAL 1.0E-14 + EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 1 - SCF_GUESS ATOMIC - &MIXING - ALPHA 0.70 - METHOD DIRECT_P_MIXING - &END MIXING - &PRINT - &RESTART off - &END RESTART - &END PRINT - &END SCF - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &PRINT - &OVERLAP_CONDITION - 1-NORM - DIAGONALIZATION - ARNOLDI - &END OVERLAP_CONDITION - &END PRINT - &END DFT - &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END TOPOLOGY - &CELL - ABC 3.56683 3.56683 3.56683 - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END CELL - &COORD - SCALED - C 0.000000 0.000000 0.000000 - C 0.500000 0.500000 0.000000 - C 0.500000 0.000000 0.500000 - C 0.000000 0.500000 0.500000 - C 0.250000 0.250000 0.250000 - C 0.250000 0.750000 0.750000 - C 0.750000 0.250000 0.750000 - C 0.750000 0.750000 0.250000 - &END COORD - &KIND C - BASIS_SET TZV2P-GTH - POTENTIAL GTH-PADE-q4 - &END KIND - &END SUBSYS + MAX_SCF 1 + SCF_GUESS ATOMIC + &MIXING + ALPHA 0.70 + METHOD DIRECT_P_MIXING + &END MIXING + &PRINT + &RESTART off + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 3.56683 3.56683 3.56683 + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END CELL + &COORD + SCALED + C 0.000000 0.000000 0.000000 + C 0.500000 0.500000 0.000000 + C 0.500000 0.000000 0.500000 + C 0.000000 0.500000 0.500000 + C 0.250000 0.250000 0.250000 + C 0.250000 0.750000 0.750000 + C 0.750000 0.250000 0.750000 + C 0.750000 0.750000 0.250000 + &END COORD + &KIND C + BASIS_SET TZV2P-GTH + POTENTIAL GTH-PADE-q4 + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL + &GLOBAL - PROJECT C - RUN_TYPE ENERGY - PRINT_LEVEL LOW + PRINT_LEVEL LOW + PROJECT C + RUN_TYPE ENERGY &END GLOBAL diff --git a/tests/QS/regtest-kp-2/ccn2.inp b/tests/QS/regtest-kp-2/ccn2.inp index 9d308ce519..eace621caf 100644 --- a/tests/QS/regtest-kp-2/ccn2.inp +++ b/tests/QS/regtest-kp-2/ccn2.inp @@ -1,80 +1,81 @@ @SET NREP 1 &FORCE_EVAL - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 120 - REL_CUTOFF 30 - &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-14 - EXTRAPOLATION USE_GUESS - &END QS - &SCF - EPS_EIGVAL 1.0E-5 - EPS_SCF 1.0E-6 + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &KPOINTS + EPS_GEO 1.e-8 + FULL_GRID ON + PARALLEL_GROUP_SIZE 0 + SCHEME MONKHORST-PACK 1 1 1 + SYMMETRY ON + VERBOSE F + WAVEFUNCTIONS REAL + &END KPOINTS + &MGRID + CUTOFF 120 + REL_CUTOFF 30 + &END MGRID + &PRINT + &OVERLAP_CONDITION + 1-NORM + DIAGONALIZATION + ARNOLDI + &END OVERLAP_CONDITION + &END PRINT + &QS + EPS_DEFAULT 1.0E-14 + EXTRAPOLATION USE_GUESS + METHOD GPW + &END QS + &SCF + EPS_EIGVAL 1.0E-5 + EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 1 - SCF_GUESS ATOMIC - &MIXING - ALPHA 0.70 - METHOD DIRECT_P_MIXING - &END MIXING - &PRINT - &RESTART off - &END RESTART - &END PRINT - &END SCF - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 1 1 1 - SYMMETRY ON - WAVEFUNCTIONS REAL - EPS_GEO 1.e-8 - FULL_GRID ON - VERBOSE F - PARALLEL_GROUP_SIZE 0 - &END KPOINTS - &PRINT - &OVERLAP_CONDITION - 1-NORM - DIAGONALIZATION - ARNOLDI - &END OVERLAP_CONDITION - &END PRINT - &END DFT - &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END TOPOLOGY - &CELL - ABC 3.56683 3.56683 3.56683 - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END CELL - &COORD - SCALED - C 0.000000 0.000000 0.000000 - C 0.500000 0.500000 0.000000 - C 0.500000 0.000000 0.500000 - C 0.000000 0.500000 0.500000 - C 0.250000 0.250000 0.250000 - C 0.250000 0.750000 0.750000 - C 0.750000 0.250000 0.750000 + MAX_SCF 1 + SCF_GUESS ATOMIC + &MIXING + ALPHA 0.70 + METHOD DIRECT_P_MIXING + &END MIXING + &PRINT + &RESTART off + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 3.56683 3.56683 3.56683 + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END CELL + &COORD + SCALED + C 0.000000 0.000000 0.000000 + C 0.500000 0.500000 0.000000 + C 0.500000 0.000000 0.500000 + C 0.000000 0.500000 0.500000 + C 0.250000 0.250000 0.250000 + C 0.250000 0.750000 0.750000 + C 0.750000 0.250000 0.750000 C 3/4 3/4 1/4 - &END COORD - &KIND C - BASIS_SET TZV2P-GTH - POTENTIAL GTH-PADE-q4 - &END KIND - &END SUBSYS + &END COORD + &KIND C + BASIS_SET TZV2P-GTH + POTENTIAL GTH-PADE-q4 + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL + &GLOBAL - PROJECT C - RUN_TYPE ENERGY - PRINT_LEVEL LOW + PRINT_LEVEL LOW + PROJECT C + RUN_TYPE ENERGY &END GLOBAL diff --git a/tests/QS/regtest-kp-2/ccn3.inp b/tests/QS/regtest-kp-2/ccn3.inp index b27e033697..3217862c76 100644 --- a/tests/QS/regtest-kp-2/ccn3.inp +++ b/tests/QS/regtest-kp-2/ccn3.inp @@ -1,72 +1,73 @@ @SET NREP 1 &FORCE_EVAL - &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 120 - REL_CUTOFF 30 - &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-14 - EXTRAPOLATION USE_GUESS - &END QS - &SCF - CHOLESKY OFF - EPS_EIGVAL 1.0E-5 - EPS_SCF 1.0E-6 + &DFT + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 120 + REL_CUTOFF 30 + &END MGRID + &PRINT + &OVERLAP_CONDITION + 1-NORM + DIAGONALIZATION + ARNOLDI + &END OVERLAP_CONDITION + &END PRINT + &QS + EPS_DEFAULT 1.0E-14 + EXTRAPOLATION USE_GUESS + METHOD GPW + &END QS + &SCF + CHOLESKY OFF + EPS_EIGVAL 1.0E-5 + EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 1 - SCF_GUESS ATOMIC - &MIXING - ALPHA 0.70 - METHOD DIRECT_P_MIXING - &END MIXING - &PRINT - &RESTART off - &END RESTART - &END PRINT - &END SCF - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &PRINT - &OVERLAP_CONDITION - 1-NORM - DIAGONALIZATION - ARNOLDI - &END OVERLAP_CONDITION - &END PRINT - &END DFT - &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END TOPOLOGY - &CELL - ABC 3.56683 3.56683 3.56683 - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END CELL - &COORD - SCALED - C 0.000000 0.000000 0.000000 - C 0.500000 0.500000 0.000000 - C 0.500000 0.000000 0.500000 - C 0.000000 0.500000 0.500000 - C 0.250000 0.250000 0.250000 - C 0.250000 0.750000 0.750000 - C 0.750000 0.250000 0.750000 - C 0.750000 0.750000 0.250000 - &END COORD - &KIND C - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PADE-q4 - &END KIND - &END SUBSYS + MAX_SCF 1 + SCF_GUESS ATOMIC + &MIXING + ALPHA 0.70 + METHOD DIRECT_P_MIXING + &END MIXING + &PRINT + &RESTART off + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 3.56683 3.56683 3.56683 + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END CELL + &COORD + SCALED + C 0.000000 0.000000 0.000000 + C 0.500000 0.500000 0.000000 + C 0.500000 0.000000 0.500000 + C 0.000000 0.500000 0.500000 + C 0.250000 0.250000 0.250000 + C 0.250000 0.750000 0.750000 + C 0.750000 0.250000 0.750000 + C 0.750000 0.750000 0.250000 + &END COORD + &KIND C + BASIS_SET DZVP-MOLOPT-SR-GTH + POTENTIAL GTH-PADE-q4 + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL + &GLOBAL - PROJECT C - RUN_TYPE ENERGY - PRINT_LEVEL LOW + PRINT_LEVEL LOW + PROJECT C + RUN_TYPE ENERGY &END GLOBAL diff --git a/tests/QS/regtest-kp-2/ccn4.inp b/tests/QS/regtest-kp-2/ccn4.inp index b5135010ba..3d75a9a55c 100644 --- a/tests/QS/regtest-kp-2/ccn4.inp +++ b/tests/QS/regtest-kp-2/ccn4.inp @@ -1,80 +1,81 @@ @SET NREP 1 &FORCE_EVAL - &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 120 - REL_CUTOFF 30 - &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-14 - EXTRAPOLATION USE_GUESS - &END QS - &SCF - CHOLESKY OFF - EPS_EIGVAL 1.0E-5 - EPS_SCF 1.0E-6 + &DFT + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL + &KPOINTS + EPS_GEO 1.e-8 + FULL_GRID ON + PARALLEL_GROUP_SIZE 0 + SCHEME MONKHORST-PACK 2 2 2 + SYMMETRY ON + VERBOSE F + &END KPOINTS + &MGRID + CUTOFF 120 + REL_CUTOFF 30 + &END MGRID + &PRINT + &OVERLAP_CONDITION + 1-NORM + DIAGONALIZATION + ARNOLDI + &END OVERLAP_CONDITION + &END PRINT + &QS + EPS_DEFAULT 1.0E-14 + EXTRAPOLATION USE_GUESS + METHOD GPW + &END QS + &SCF + CHOLESKY OFF + EPS_EIGVAL 1.0E-5 + EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 1 - SCF_GUESS ATOMIC - &MIXING - ALPHA 0.70 - METHOD DIRECT_P_MIXING - &END MIXING - &PRINT - &RESTART off - &END RESTART - &END PRINT - &END SCF - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 2 2 2 - SYMMETRY ON - EPS_GEO 1.e-8 - FULL_GRID ON - VERBOSE F - PARALLEL_GROUP_SIZE 0 - &END KPOINTS - &PRINT - &OVERLAP_CONDITION - 1-NORM - DIAGONALIZATION - ARNOLDI - &END OVERLAP_CONDITION - &END PRINT - &END DFT - &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END TOPOLOGY - &CELL - ABC 3.56683 3.56683 3.56683 - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END CELL - &COORD - SCALED - C 0.000000 0.000000 0.000000 - C 0.500000 0.500000 0.000000 - C 0.500000 0.000000 0.500000 - C 0.000000 0.500000 0.500000 - C 0.250000 0.250000 0.250000 - C 0.250000 0.750000 0.750000 - C 0.750000 0.250000 0.750000 - C 0.750000 0.750000 0.250000 - &END COORD - &KIND C - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PADE-q4 - &END KIND - &END SUBSYS + MAX_SCF 1 + SCF_GUESS ATOMIC + &MIXING + ALPHA 0.70 + METHOD DIRECT_P_MIXING + &END MIXING + &PRINT + &RESTART off + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 3.56683 3.56683 3.56683 + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END CELL + &COORD + SCALED + C 0.000000 0.000000 0.000000 + C 0.500000 0.500000 0.000000 + C 0.500000 0.000000 0.500000 + C 0.000000 0.500000 0.500000 + C 0.250000 0.250000 0.250000 + C 0.250000 0.750000 0.750000 + C 0.750000 0.250000 0.750000 + C 0.750000 0.750000 0.250000 + &END COORD + &KIND C + BASIS_SET DZVP-MOLOPT-SR-GTH + POTENTIAL GTH-PADE-q4 + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL + &GLOBAL - PROJECT C - RUN_TYPE ENERGY - PRINT_LEVEL LOW + PRINT_LEVEL LOW + PROJECT C + RUN_TYPE ENERGY &END GLOBAL diff --git a/tests/QS/regtest-kp-3/bn1.inp b/tests/QS/regtest-kp-3/bn1.inp index 114b9b06fb..84c4d5eb32 100644 --- a/tests/QS/regtest-kp-3/bn1.inp +++ b/tests/QS/regtest-kp-3/bn1.inp @@ -1,65 +1,66 @@ -&FORCE_EVAL - &DFT - &QS - METHOD GPW - &END QS - &KPOINTS - SCHEME MONKHORST-PACK 2 2 1 - &END KPOINTS - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &SCF - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 1 - SCF_GUESS ATOMIC - &MIXING - ALPHA 0.40 - METHOD DIRECT_P_MIXING - &END MIXING - &PRINT - &RESTART off - &END RESTART - &END PRINT - &END SCF - &PRINT - &KS_CSR_WRITE - BINARY .TRUE. - THRESHOLD 1.0E-4 - REAL_SPACE .TRUE. - &END KS_CSR_WRITE - &END PRINT - BASIS_SET_FILE_NAME BASIS_MOLOPT - &END DFT - &SUBSYS - &KIND B - BASIS_SET SZV-MOLOPT-SR-GTH - POTENTIAL GTH-PBE - &END KIND - &KIND N - BASIS_SET SZV-MOLOPT-SR-GTH - POTENTIAL GTH-PBE - &END KIND - &CELL - ABC 4.3483 5.0209 15.0 - &END CELL - &COORD - SCALED - N 0.0000 0 0 - B 0.3333 0 0 - N 0.5000 0.2500 0 - B 0.8333 0.2500 0 - N 0.0000 0.5000 0 - B 0.3333 0.5000 0 - N 0.5000 0.7500 0 - B 0.8333 0.7500 0 - &END COORD - &END SUBSYS - STRESS_TENSOR ANALYTICAL -&END FORCE_EVAL &GLOBAL - PROJECT BN - RUN_TYPE energy - PRINT_LEVEL low + PRINT_LEVEL low + PROJECT BN + RUN_TYPE energy &END GLOBAL + +&FORCE_EVAL + STRESS_TENSOR ANALYTICAL + &DFT + BASIS_SET_FILE_NAME BASIS_MOLOPT + &KPOINTS + SCHEME MONKHORST-PACK 2 2 1 + &END KPOINTS + &PRINT + &KS_CSR_WRITE + BINARY .TRUE. + REAL_SPACE .TRUE. + THRESHOLD 1.0E-4 + &END KS_CSR_WRITE + &END PRINT + &QS + METHOD GPW + &END QS + &SCF + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 1 + SCF_GUESS ATOMIC + &MIXING + ALPHA 0.40 + METHOD DIRECT_P_MIXING + &END MIXING + &PRINT + &RESTART off + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.3483 5.0209 15.0 + &END CELL + &COORD + SCALED + N 0.0000 0 0 + B 0.3333 0 0 + N 0.5000 0.2500 0 + B 0.8333 0.2500 0 + N 0.0000 0.5000 0 + B 0.3333 0.5000 0 + N 0.5000 0.7500 0 + B 0.8333 0.7500 0 + &END COORD + &KIND B + BASIS_SET SZV-MOLOPT-SR-GTH + POTENTIAL GTH-PBE + &END KIND + &KIND N + BASIS_SET SZV-MOLOPT-SR-GTH + POTENTIAL GTH-PBE + &END KIND + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-kp-3/cc1.inp b/tests/QS/regtest-kp-3/cc1.inp index 398914e53a..f416a2c2cf 100644 --- a/tests/QS/regtest-kp-3/cc1.inp +++ b/tests/QS/regtest-kp-3/cc1.inp @@ -1,74 +1,76 @@ -&FORCE_EVAL - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 120 - REL_CUTOFF 30 - &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-14 - EXTRAPOLATION USE_GUESS - &END QS - &SCF - CHOLESKY OFF - EPS_EIGVAL 1.e-5 - EPS_SCF 1.0E-4 - MAX_SCF 20 - SCF_GUESS ATOMIC - &MIXING - ALPHA 0.50 - METHOD BROYDEN_MIXING - &END MIXING - &PRINT - &RESTART off - &END RESTART - &END PRINT - &END SCF - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 2 2 2 - SYMMETRY ON - WAVEFUNCTIONS COMPLEX - EPS_GEO 1.e-8 - FULL_GRID ON - VERBOSE F - PARALLEL_GROUP_SIZE 0 - &END KPOINTS - &END DFT - &SUBSYS - &CELL - ABC 3.56683 3.56683 3.56683 - &END CELL - &COORD - SCALED - C 0.100000 0.000000 0.000000 - C 0.500000 0.500000 0.000000 - C 0.500000 0.000000 0.500000 - C 0.000000 0.500000 0.500000 - C 0.250000 0.250000 0.250000 - C 0.250000 0.750000 0.750000 - C 0.750000 0.250000 0.750000 - C 0.750000 0.750000 0.250000 - &END COORD - &KIND C - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q4 - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT C - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW + PRINT_LEVEL LOW + PROJECT C + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION - &GEO_OPT - OPTIMIZER LBFGS - MAX_ITER 2 - &END GEO_OPT + &GEO_OPT + MAX_ITER 2 + OPTIMIZER LBFGS + &END GEO_OPT &END MOTION + +&FORCE_EVAL + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &KPOINTS + EPS_GEO 1.e-8 + FULL_GRID ON + PARALLEL_GROUP_SIZE 0 + SCHEME MONKHORST-PACK 2 2 2 + SYMMETRY ON + VERBOSE F + WAVEFUNCTIONS COMPLEX + &END KPOINTS + &MGRID + CUTOFF 120 + REL_CUTOFF 30 + &END MGRID + &QS + EPS_DEFAULT 1.0E-14 + EXTRAPOLATION USE_GUESS + METHOD GPW + &END QS + &SCF + CHOLESKY OFF + EPS_EIGVAL 1.e-5 + EPS_SCF 1.0E-4 + MAX_SCF 20 + SCF_GUESS ATOMIC + &MIXING + ALPHA 0.50 + METHOD BROYDEN_MIXING + &END MIXING + &PRINT + &RESTART off + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 3.56683 3.56683 3.56683 + &END CELL + &COORD + SCALED + C 0.100000 0.000000 0.000000 + C 0.500000 0.500000 0.000000 + C 0.500000 0.000000 0.500000 + C 0.000000 0.500000 0.500000 + C 0.250000 0.250000 0.250000 + C 0.250000 0.750000 0.750000 + C 0.750000 0.250000 0.750000 + C 0.750000 0.750000 0.250000 + &END COORD + &KIND C + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q4 + &END KIND + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-kp-3/cc2.inp b/tests/QS/regtest-kp-3/cc2.inp index 5603d89fd1..81d7f27111 100644 --- a/tests/QS/regtest-kp-3/cc2.inp +++ b/tests/QS/regtest-kp-3/cc2.inp @@ -1,74 +1,76 @@ -&FORCE_EVAL - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 120 - REL_CUTOFF 30 - &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-14 - EXTRAPOLATION LINEAR_P - &END QS - &SCF - CHOLESKY OFF - EPS_EIGVAL 1.e-5 - EPS_SCF 1.0E-4 - MAX_SCF 20 - SCF_GUESS ATOMIC - &MIXING - ALPHA 0.50 - METHOD BROYDEN_MIXING - &END MIXING - &PRINT - &RESTART off - &END RESTART - &END PRINT - &END SCF - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 2 2 2 - SYMMETRY ON - WAVEFUNCTIONS COMPLEX - EPS_GEO 1.e-8 - FULL_GRID ON - VERBOSE F - PARALLEL_GROUP_SIZE 0 - &END KPOINTS - &END DFT - &SUBSYS - &CELL - ABC 3.56683 3.56683 3.56683 - &END CELL - &COORD - SCALED - C 0.100000 0.000000 0.000000 - C 0.500000 0.500000 0.000000 - C 0.500000 0.000000 0.500000 - C 0.000000 0.500000 0.500000 - C 0.250000 0.250000 0.250000 - C 0.250000 0.750000 0.750000 - C 0.750000 0.250000 0.750000 - C 0.750000 0.750000 0.250000 - &END COORD - &KIND C - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q4 - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT C - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW + PRINT_LEVEL LOW + PROJECT C + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION - &GEO_OPT - OPTIMIZER LBFGS - MAX_ITER 2 - &END GEO_OPT + &GEO_OPT + MAX_ITER 2 + OPTIMIZER LBFGS + &END GEO_OPT &END MOTION + +&FORCE_EVAL + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &KPOINTS + EPS_GEO 1.e-8 + FULL_GRID ON + PARALLEL_GROUP_SIZE 0 + SCHEME MONKHORST-PACK 2 2 2 + SYMMETRY ON + VERBOSE F + WAVEFUNCTIONS COMPLEX + &END KPOINTS + &MGRID + CUTOFF 120 + REL_CUTOFF 30 + &END MGRID + &QS + EPS_DEFAULT 1.0E-14 + EXTRAPOLATION LINEAR_P + METHOD GPW + &END QS + &SCF + CHOLESKY OFF + EPS_EIGVAL 1.e-5 + EPS_SCF 1.0E-4 + MAX_SCF 20 + SCF_GUESS ATOMIC + &MIXING + ALPHA 0.50 + METHOD BROYDEN_MIXING + &END MIXING + &PRINT + &RESTART off + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 3.56683 3.56683 3.56683 + &END CELL + &COORD + SCALED + C 0.100000 0.000000 0.000000 + C 0.500000 0.500000 0.000000 + C 0.500000 0.000000 0.500000 + C 0.000000 0.500000 0.500000 + C 0.250000 0.250000 0.250000 + C 0.250000 0.750000 0.750000 + C 0.750000 0.250000 0.750000 + C 0.750000 0.750000 0.250000 + &END COORD + &KIND C + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q4 + &END KIND + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-kp-3/cc3.inp b/tests/QS/regtest-kp-3/cc3.inp index 162ac34f88..61d4760d3c 100644 --- a/tests/QS/regtest-kp-3/cc3.inp +++ b/tests/QS/regtest-kp-3/cc3.inp @@ -1,74 +1,76 @@ -&FORCE_EVAL - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 120 - REL_CUTOFF 30 - &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-14 - EXTRAPOLATION USE_PREV_P - &END QS - &SCF - CHOLESKY OFF - EPS_EIGVAL 1.0E-5 - EPS_SCF 1.0E-4 - MAX_SCF 20 - SCF_GUESS ATOMIC - &MIXING - ALPHA 0.50 - METHOD BROYDEN_MIXING - &END MIXING - &PRINT - &RESTART off - &END RESTART - &END PRINT - &END SCF - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 2 2 2 - SYMMETRY ON - WAVEFUNCTIONS COMPLEX - EPS_GEO 1.e-8 - FULL_GRID ON - VERBOSE F - PARALLEL_GROUP_SIZE 0 - &END KPOINTS - &END DFT - &SUBSYS - &CELL - ABC 3.56683 3.56683 3.56683 - &END CELL - &COORD - SCALED - C 0.100000 0.000000 0.000000 - C 0.500000 0.500000 0.000000 - C 0.500000 0.000000 0.500000 - C 0.000000 0.500000 0.500000 - C 0.250000 0.250000 0.250000 - C 0.250000 0.750000 0.750000 - C 0.750000 0.250000 0.750000 - C 0.750000 0.750000 0.250000 - &END COORD - &KIND C - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q4 - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT C - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW + PRINT_LEVEL LOW + PROJECT C + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION - &GEO_OPT - OPTIMIZER LBFGS - MAX_ITER 2 - &END GEO_OPT + &GEO_OPT + MAX_ITER 2 + OPTIMIZER LBFGS + &END GEO_OPT &END MOTION + +&FORCE_EVAL + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &KPOINTS + EPS_GEO 1.e-8 + FULL_GRID ON + PARALLEL_GROUP_SIZE 0 + SCHEME MONKHORST-PACK 2 2 2 + SYMMETRY ON + VERBOSE F + WAVEFUNCTIONS COMPLEX + &END KPOINTS + &MGRID + CUTOFF 120 + REL_CUTOFF 30 + &END MGRID + &QS + EPS_DEFAULT 1.0E-14 + EXTRAPOLATION USE_PREV_P + METHOD GPW + &END QS + &SCF + CHOLESKY OFF + EPS_EIGVAL 1.0E-5 + EPS_SCF 1.0E-4 + MAX_SCF 20 + SCF_GUESS ATOMIC + &MIXING + ALPHA 0.50 + METHOD BROYDEN_MIXING + &END MIXING + &PRINT + &RESTART off + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 3.56683 3.56683 3.56683 + &END CELL + &COORD + SCALED + C 0.100000 0.000000 0.000000 + C 0.500000 0.500000 0.000000 + C 0.500000 0.000000 0.500000 + C 0.000000 0.500000 0.500000 + C 0.250000 0.250000 0.250000 + C 0.250000 0.750000 0.750000 + C 0.750000 0.250000 0.750000 + C 0.750000 0.750000 0.250000 + &END COORD + &KIND C + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q4 + &END KIND + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-kp-3/cc4.inp b/tests/QS/regtest-kp-3/cc4.inp index 714edbcb8b..080006fdf7 100644 --- a/tests/QS/regtest-kp-3/cc4.inp +++ b/tests/QS/regtest-kp-3/cc4.inp @@ -1,74 +1,76 @@ -&FORCE_EVAL - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 120 - REL_CUTOFF 30 - &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-14 - EXTRAPOLATION USE_PREV_RHO_R - &END QS - &SCF - CHOLESKY OFF - EPS_EIGVAL 1.0E-5 - EPS_SCF 1.0E-4 - MAX_SCF 20 - SCF_GUESS ATOMIC - &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.50 - &END MIXING - &PRINT - &RESTART off - &END RESTART - &END PRINT - &END SCF - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 2 2 2 - SYMMETRY ON - WAVEFUNCTIONS COMPLEX - EPS_GEO 1.e-8 - FULL_GRID ON - VERBOSE F - PARALLEL_GROUP_SIZE 0 - &END KPOINTS - &END DFT - &SUBSYS - &CELL - ABC 3.56683 3.56683 3.56683 - &END CELL - &COORD - SCALED - C 0.100000 0.000000 0.000000 - C 0.500000 0.500000 0.000000 - C 0.500000 0.000000 0.500000 - C 0.000000 0.500000 0.500000 - C 0.250000 0.250000 0.250000 - C 0.250000 0.750000 0.750000 - C 0.750000 0.250000 0.750000 - C 0.750000 0.750000 0.250000 - &END COORD - &KIND C - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q4 - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT C - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW + PRINT_LEVEL LOW + PROJECT C + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION - &GEO_OPT - OPTIMIZER LBFGS - MAX_ITER 2 - &END GEO_OPT + &GEO_OPT + MAX_ITER 2 + OPTIMIZER LBFGS + &END GEO_OPT &END MOTION + +&FORCE_EVAL + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &KPOINTS + EPS_GEO 1.e-8 + FULL_GRID ON + PARALLEL_GROUP_SIZE 0 + SCHEME MONKHORST-PACK 2 2 2 + SYMMETRY ON + VERBOSE F + WAVEFUNCTIONS COMPLEX + &END KPOINTS + &MGRID + CUTOFF 120 + REL_CUTOFF 30 + &END MGRID + &QS + EPS_DEFAULT 1.0E-14 + EXTRAPOLATION USE_PREV_RHO_R + METHOD GPW + &END QS + &SCF + CHOLESKY OFF + EPS_EIGVAL 1.0E-5 + EPS_SCF 1.0E-4 + MAX_SCF 20 + SCF_GUESS ATOMIC + &MIXING + ALPHA 0.50 + METHOD BROYDEN_MIXING + &END MIXING + &PRINT + &RESTART off + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 3.56683 3.56683 3.56683 + &END CELL + &COORD + SCALED + C 0.100000 0.000000 0.000000 + C 0.500000 0.500000 0.000000 + C 0.500000 0.000000 0.500000 + C 0.000000 0.500000 0.500000 + C 0.250000 0.250000 0.250000 + C 0.250000 0.750000 0.750000 + C 0.750000 0.250000 0.750000 + C 0.750000 0.750000 0.250000 + &END COORD + &KIND C + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q4 + &END KIND + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-kp-hfx-ri-2/He_debug.inp b/tests/QS/regtest-kp-hfx-ri-2/He_debug.inp index c075a9bcd1..69724e85ac 100644 --- a/tests/QS/regtest-kp-hfx-ri-2/He_debug.inp +++ b/tests/QS/regtest-kp-hfx-ri-2/He_debug.inp @@ -1,65 +1,67 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME EMSL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - SORT_BASIS EXP - AUTO_BASIS RI_HFX SMALL - LSD - &QS - METHOD GAPW - PW_GRID_BLOCKED FALSE - &END - &MGRID - CUTOFF 300 - REL_CUTOFF 40 - &END MGRID - &SCF - SCF_GUESS RESTART - MAX_SCF 30 - EPS_SCF 1.0E-6 - &END SCF - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - &RI - RI_METRIC IDENTITY - NGROUPS 2 - EPS_FILTER 1.0E-10 - MEMORY_CUT 2 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 1.0 - &END - &END - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 12 4 4 - &END KPOINTS - &END DFT - &SUBSYS - &CELL - ABC 4.0 3.0 3.0 - &END CELL - &TOPOLOGY - &END - &COORD - He 0.0 0.0 0.0 - He 2.4 0.0 0.0 - &END COORD - &KIND He - BASIS_SET 3-21Gx - POTENTIAL ALL - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT He_debug - PRINT_LEVEL MEDIUM - RUN_TYPE DEBUG + PRINT_LEVEL MEDIUM + PROJECT He_debug + RUN_TYPE DEBUG &END GLOBAL + &DEBUG - CHECK_ATOM_FORCE 1 X -&END + CHECK_ATOM_FORCE 1 X +&END DEBUG + +&FORCE_EVAL + METHOD Quickstep + &DFT + AUTO_BASIS RI_HFX SMALL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + LSD + POTENTIAL_FILE_NAME POTENTIAL + SORT_BASIS EXP + &KPOINTS + SCHEME MONKHORST-PACK 12 4 4 + &END KPOINTS + &MGRID + CUTOFF 300 + REL_CUTOFF 40 + &END MGRID + &QS + METHOD GAPW + PW_GRID_BLOCKED FALSE + &END QS + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 30 + SCF_GUESS RESTART + &END SCF + &XC + &HF + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 1.0 + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL + &RI + EPS_FILTER 1.0E-10 + MEMORY_CUT 2 + NGROUPS 2 + RI_METRIC IDENTITY + &END RI + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.0 3.0 3.0 + &END CELL + &COORD + He 0.0 0.0 0.0 + He 2.4 0.0 0.0 + &END COORD + &KIND He + BASIS_SET 3-21Gx + POTENTIAL ALL + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-kp-hfx-ri-2/LiH_gapw_stress.inp b/tests/QS/regtest-kp-hfx-ri-2/LiH_gapw_stress.inp index 15b61baa80..3c36c23ee4 100644 --- a/tests/QS/regtest-kp-hfx-ri-2/LiH_gapw_stress.inp +++ b/tests/QS/regtest-kp-hfx-ri-2/LiH_gapw_stress.inp @@ -1,86 +1,87 @@ -&FORCE_EVAL - METHOD Quickstep - STRESS_TENSOR ANALYTICAL - &PRINT - &STRESS_TENSOR - COMPONENTS - &END - &END - &DFT - BASIS_SET_FILE_NAME BASIS_pob - POTENTIAL_FILE_NAME POTENTIAL - SORT_BASIS EXP - AUTO_BASIS RI_HFX SMALL - &QS - METHOD GAPW - PW_GRID_BLOCKED FALSE - EPS_PGF_ORB 1.0E-6 - &END - &MGRID - CUTOFF 300 - REL_CUTOFF 50 - &END MGRID - &SCF - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 2 - SCF_GUESS ATOMIC - &END SCF - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - FRACTION 1.0 - &RI - RI_METRIC IDENTITY - MEMORY_CUT 2 - NGROUPS 2 - EPS_FILTER 1.0E-12 - EPS_PGF_ORB 1.0E-6 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - !this is too small for a real calculation. The only requirement is that it is - !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect - !on efficiency, as it greatly increses the number of periodic images to consider - CUTOFF_RADIUS 1.5 - &END - &SCREENING - EPS_SCHWARZ 1.0E-10 - EPS_SCHWARZ_FORCES 1.0E-10 - &END - &END - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 2 2 2 - &END KPOINTS - &END DFT - &SUBSYS - &CELL - !this is not a realistic cell, but denser systems would be too expensive for a test - ABC 6.0 6.0 6.0 - ALPHA_BETA_GAMMA 60.0 60.0 60.0 - MULTIPLE_UNIT_CELL 1 1 1 - &END CELL - &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 - &END - &COORD - SCALED - Li 0.00000000 0.00000000 0.00000000 - H 0.50000000 0.50000000 0.50000000 - &END COORD - &KIND Li - BASIS_SET pob-DZVP-rev2 - POTENTIAL ALL - &END KIND - &KIND H - BASIS_SET pob-DZVP-rev2 - POTENTIAL ALL - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT LiH - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY_FORCE + PRINT_LEVEL MEDIUM + PROJECT LiH + RUN_TYPE ENERGY_FORCE &END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + STRESS_TENSOR ANALYTICAL + &DFT + AUTO_BASIS RI_HFX SMALL + BASIS_SET_FILE_NAME BASIS_pob + POTENTIAL_FILE_NAME POTENTIAL + SORT_BASIS EXP + &KPOINTS + SCHEME MONKHORST-PACK 2 2 2 + &END KPOINTS + &MGRID + CUTOFF 300 + REL_CUTOFF 50 + &END MGRID + &QS + EPS_PGF_ORB 1.0E-6 + METHOD GAPW + PW_GRID_BLOCKED FALSE + &END QS + &SCF + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 2 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + FRACTION 1.0 + &INTERACTION_POTENTIAL + !this is too small for a real calculation. The only requirement is that it is + !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect + !on efficiency, as it greatly increses the number of periodic images to consider + CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL + &RI + EPS_FILTER 1.0E-12 + EPS_PGF_ORB 1.0E-6 + MEMORY_CUT 2 + NGROUPS 2 + RI_METRIC IDENTITY + &END RI + &SCREENING + EPS_SCHWARZ 1.0E-10 + EPS_SCHWARZ_FORCES 1.0E-10 + &END SCREENING + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END DFT + &PRINT + &STRESS_TENSOR + COMPONENTS + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + !this is not a realistic cell, but denser systems would be too expensive for a test + ABC 6.0 6.0 6.0 + ALPHA_BETA_GAMMA 60.0 60.0 60.0 + MULTIPLE_UNIT_CELL 1 1 1 + &END CELL + &COORD + SCALED + Li 0.00000000 0.00000000 0.00000000 + H 0.50000000 0.50000000 0.50000000 + &END COORD + &KIND Li + BASIS_SET pob-DZVP-rev2 + POTENTIAL ALL + &END KIND + &KIND H + BASIS_SET pob-DZVP-rev2 + POTENTIAL ALL + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-kp-hfx-ri-2/diamond_gapw_tc.inp b/tests/QS/regtest-kp-hfx-ri-2/diamond_gapw_tc.inp index 33b04c24cd..57b4b234a5 100644 --- a/tests/QS/regtest-kp-hfx-ri-2/diamond_gapw_tc.inp +++ b/tests/QS/regtest-kp-hfx-ri-2/diamond_gapw_tc.inp @@ -1,76 +1,78 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME BASIS_pob - POTENTIAL_FILE_NAME POTENTIAL - AUTO_BASIS RI_HFX SMALL - SORT_BASIS EXP - &QS - METHOD GAPW - PW_GRID_BLOCKED FALSE - &END - &MGRID - CUTOFF 120 - REL_CUTOFF 30 - &END MGRID - &SCF - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 2 - SCF_GUESS ATOMIC - &END SCF - &XC - &XC_FUNCTIONAL - &HYB_GGA_XC_B3LYP - &END HYB_GGA_XC_B3LYP - &END XC_FUNCTIONAL - &HF - FRACTION 0.2 - &RI - RI_METRIC TRUNCATED - CUTOFF_RADIUS 1.5 - NGROUPS 2 - MEMORY_CUT 2 - EPS_FILTER 1.0E-10 - &END - &INTERACTION_POTENTIAL - !this is too small for a real calculation. The only requirement is that it is - !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect - !on efficiency, as it greatly increses the number of periodic images to consider - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 1.5 - &END - &END - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 2 2 2 - &END KPOINTS - &END DFT - &SUBSYS - &CELL - !this is not a realistic cell, but denser systems would be too expensive for a test - ABC 7.5 7.5 7.5 - ALPHA_BETA_GAMMA 60.0 60.0 60.0 - &END CELL - &TOPOLOGY - &END - &COORD - SCALED - C 0.00000000 0.00000000 0.00000000 - C 0.25000000 0.25000000 0.25000000 - &END COORD - &KIND C - BASIS_SET pob-DZVP-rev2 - POTENTIAL ALL - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT diamond_gapw_tc - PRINT_LEVEL MEDIUM - RUN_TYPE GEO_OPT + PRINT_LEVEL MEDIUM + PROJECT diamond_gapw_tc + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION - &GEO_OPT - MAX_ITER 1 - &END GEO_OPT + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT &END MOTION + +&FORCE_EVAL + METHOD Quickstep + &DFT + AUTO_BASIS RI_HFX SMALL + BASIS_SET_FILE_NAME BASIS_pob + POTENTIAL_FILE_NAME POTENTIAL + SORT_BASIS EXP + &KPOINTS + SCHEME MONKHORST-PACK 2 2 2 + &END KPOINTS + &MGRID + CUTOFF 120 + REL_CUTOFF 30 + &END MGRID + &QS + METHOD GAPW + PW_GRID_BLOCKED FALSE + &END QS + &SCF + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 2 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + FRACTION 0.2 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 1.5 + !this is too small for a real calculation. The only requirement is that it is + !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect + !on efficiency, as it greatly increses the number of periodic images to consider + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL + &RI + CUTOFF_RADIUS 1.5 + EPS_FILTER 1.0E-10 + MEMORY_CUT 2 + NGROUPS 2 + RI_METRIC TRUNCATED + &END RI + &END HF + &XC_FUNCTIONAL + &HYB_GGA_XC_B3LYP + &END HYB_GGA_XC_B3LYP + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + !this is not a realistic cell, but denser systems would be too expensive for a test + ABC 7.5 7.5 7.5 + ALPHA_BETA_GAMMA 60.0 60.0 60.0 + &END CELL + &COORD + SCALED + C 0.00000000 0.00000000 0.00000000 + C 0.25000000 0.25000000 0.25000000 + &END COORD + &KIND C + BASIS_SET pob-DZVP-rev2 + POTENTIAL ALL + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-kp-hfx-ri-2/diamond_gpw_stress.inp b/tests/QS/regtest-kp-hfx-ri-2/diamond_gpw_stress.inp index 7c3ed40964..ceeb310767 100644 --- a/tests/QS/regtest-kp-hfx-ri-2/diamond_gpw_stress.inp +++ b/tests/QS/regtest-kp-hfx-ri-2/diamond_gpw_stress.inp @@ -1,78 +1,79 @@ -&FORCE_EVAL - METHOD Quickstep - STRESS_TENSOR ANALYTICAL - &PRINT - &STRESS_TENSOR - COMPONENTS - &END - &END - &DFT - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME POTENTIAL - SORT_BASIS EXP - LSD - &QS - METHOD GPW - PW_GRID_BLOCKED FALSE - &END - &MGRID - CUTOFF 150 - REL_CUTOFF 30 - &END MGRID - &SCF - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 2 - SCF_GUESS ATOMIC - &END SCF - &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - &END - &END XC_FUNCTIONAL - &HF - FRACTION 0.25 - &RI - RI_METRIC IDENTITY - NGROUPS 2 - MEMORY_CUT 2 - EPS_FILTER 1.0E-10 - &END - &INTERACTION_POTENTIAL - !this is too small for a real calculation. The only requirement is that it is - !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect - !on efficiency, as it greatly increses the number of periodic images to consider - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 0.5 - &END - &END - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 2 2 2 - &END KPOINTS - &END DFT - &SUBSYS - &CELL - !this is not a realistic cell, but denser systems would be too expensive for a test - ABC 8.0 8.0 8.0 - ALPHA_BETA_GAMMA 60.0 60.0 60.0 - &END CELL - &TOPOLOGY - &END - &COORD - SCALED - C 0.00000000 0.00000000 0.00000000 - C 0.25000000 0.25000000 0.25000000 - &END COORD - &KIND C - BASIS_SET cc-DZ - BASIS_SET RI_HFX RI_DZ - POTENTIAL GTH-HF - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT diamond_gpw_stress - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY_FORCE + PRINT_LEVEL MEDIUM + PROJECT diamond_gpw_stress + RUN_TYPE ENERGY_FORCE &END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + STRESS_TENSOR ANALYTICAL + &DFT + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ + LSD + POTENTIAL_FILE_NAME POTENTIAL + SORT_BASIS EXP + &KPOINTS + SCHEME MONKHORST-PACK 2 2 2 + &END KPOINTS + &MGRID + CUTOFF 150 + REL_CUTOFF 30 + &END MGRID + &QS + METHOD GPW + PW_GRID_BLOCKED FALSE + &END QS + &SCF + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 2 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 0.5 + !this is too small for a real calculation. The only requirement is that it is + !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect + !on efficiency, as it greatly increses the number of periodic images to consider + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL + &RI + EPS_FILTER 1.0E-10 + MEMORY_CUT 2 + NGROUPS 2 + RI_METRIC IDENTITY + &END RI + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL + &END XC + &END DFT + &PRINT + &STRESS_TENSOR + COMPONENTS + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + !this is not a realistic cell, but denser systems would be too expensive for a test + ABC 8.0 8.0 8.0 + ALPHA_BETA_GAMMA 60.0 60.0 60.0 + &END CELL + &COORD + SCALED + C 0.00000000 0.00000000 0.00000000 + C 0.25000000 0.25000000 0.25000000 + &END COORD + &KIND C + BASIS_SET cc-DZ + BASIS_SET RI_HFX RI_DZ + POTENTIAL GTH-HF + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-kp-hfx-ri-2/hBN_gapw_ovlp.inp b/tests/QS/regtest-kp-hfx-ri-2/hBN_gapw_ovlp.inp index 52810fc2e2..21830d6262 100644 --- a/tests/QS/regtest-kp-hfx-ri-2/hBN_gapw_ovlp.inp +++ b/tests/QS/regtest-kp-hfx-ri-2/hBN_gapw_ovlp.inp @@ -1,76 +1,78 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME BASIS_pob - POTENTIAL_FILE_NAME POTENTIAL - SORT_BASIS EXP - AUTO_BASIS RI_HFX SMALL - LSD - &QS - METHOD GAPW - PW_GRID_BLOCKED FALSE - &END - &MGRID - CUTOFF 120 - REL_CUTOFF 30 - &END MGRID - &SCF - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 2 - SCF_GUESS ATOMIC - &END SCF - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - &RI - RI_METRIC IDENTITY - NGROUPS 2 - EPS_FILTER 1.0E-10 - MEMORY_CUT 2 - &END - &INTERACTION_POTENTIAL - !this is too small for a real calculation. The only requirement is that it is - !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect - !on efficiency, as it greatly increses the number of periodic images to consider - POTENTIAL_TYPE IDENTITY - &END - &END - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 2 2 1 - &END KPOINTS - &END DFT - &SUBSYS - &CELL - !note: this is not a realistic cell, but denser cells would be too expensive for a test - ABC 5.5 5.5 15.0 - ALPHA_BETA_GAMMA 90.0 90.0 120.0 - &END CELL - &TOPOLOGY - &END - &COORD - SCALED - B 0.3333333 0.6666667 0.0 - N 0.6666667 0.3333333 0.0 - &END COORD - &KIND B - BASIS_SET pob-DZVP-rev2 - POTENTIAL ALL - &END KIND - &KIND N - BASIS_SET pob-DZVP-rev2 - POTENTIAL ALL - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT hBN_gapw_ovlp - PRINT_LEVEL MEDIUM - RUN_TYPE GEO_OPT + PRINT_LEVEL MEDIUM + PROJECT hBN_gapw_ovlp + RUN_TYPE GEO_OPT &END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END GEO_OPT + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT &END MOTION + +&FORCE_EVAL + METHOD Quickstep + &DFT + AUTO_BASIS RI_HFX SMALL + BASIS_SET_FILE_NAME BASIS_pob + LSD + POTENTIAL_FILE_NAME POTENTIAL + SORT_BASIS EXP + &KPOINTS + SCHEME MONKHORST-PACK 2 2 1 + &END KPOINTS + &MGRID + CUTOFF 120 + REL_CUTOFF 30 + &END MGRID + &QS + METHOD GAPW + PW_GRID_BLOCKED FALSE + &END QS + &SCF + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 2 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + &INTERACTION_POTENTIAL + !this is too small for a real calculation. The only requirement is that it is + !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect + !on efficiency, as it greatly increses the number of periodic images to consider + POTENTIAL_TYPE IDENTITY + &END INTERACTION_POTENTIAL + &RI + EPS_FILTER 1.0E-10 + MEMORY_CUT 2 + NGROUPS 2 + RI_METRIC IDENTITY + &END RI + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + !note: this is not a realistic cell, but denser cells would be too expensive for a test + ABC 5.5 5.5 15.0 + ALPHA_BETA_GAMMA 90.0 90.0 120.0 + &END CELL + &COORD + SCALED + B 0.3333333 0.6666667 0.0 + N 0.6666667 0.3333333 0.0 + &END COORD + &KIND B + BASIS_SET pob-DZVP-rev2 + POTENTIAL ALL + &END KIND + &KIND N + BASIS_SET pob-DZVP-rev2 + POTENTIAL ALL + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-kp-hfx-ri-2/hBN_gpw_pbe0.inp b/tests/QS/regtest-kp-hfx-ri-2/hBN_gpw_pbe0.inp index fe53f6baab..a05c25bf93 100644 --- a/tests/QS/regtest-kp-hfx-ri-2/hBN_gpw_pbe0.inp +++ b/tests/QS/regtest-kp-hfx-ri-2/hBN_gpw_pbe0.inp @@ -1,80 +1,82 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME BASIS_ccGRB_UZH - POTENTIAL_FILE_NAME POTENTIAL_UZH - SORT_BASIS EXP - AUTO_BASIS RI_HFX SMALL - &QS - METHOD GPW - PW_GRID_BLOCKED FALSE - &END - &MGRID - CUTOFF 120 - REL_CUTOFF 30 - &END MGRID - &SCF - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 2 - SCF_GUESS ATOMIC - &END SCF - &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - &END - &END XC_FUNCTIONAL - &HF - FRACTION 0.25 - &RI - RI_METRIC IDENTITY - NGROUPS 2 - EPS_FILTER 1.0E-10 - MEMORY_CUT 2 - USE_DELTA_P FALSE - &END - &INTERACTION_POTENTIAL - !this is too small for a real calculation. The only requirement is that it is - !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect - !on efficiency, as it greatly increses the number of periodic images to consider - POTENTIAL_TYPE IDENTITY - &END - &END - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 2 2 1 - &END KPOINTS - &END DFT - &SUBSYS - &CELL - !note: this is not a realistic cell, but denser cells would be too expensive for a test - ABC 7.0 7.0 15.0 - ALPHA_BETA_GAMMA 90.0 90.0 120.0 - &END CELL - &TOPOLOGY - &END - &COORD - SCALED - B 0.3333333 0.6666667 0.0 - N 0.6666667 0.3333333 0.0 - &END COORD - &KIND B - BASIS_SET ccGRB-D-q3 - POTENTIAL GTH-PBE0-q3 - &END KIND - &KIND N - BASIS_SET ccGRB-D-q5 - POTENTIAL GTH-PBE0-q5 - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT hBN_gpw_pbe0 - PRINT_LEVEL MEDIUM - RUN_TYPE GEO_OPT + PRINT_LEVEL MEDIUM + PROJECT hBN_gpw_pbe0 + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION - &GEO_OPT - MAX_ITER 1 - &END GEO_OPT + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT &END MOTION + +&FORCE_EVAL + METHOD Quickstep + &DFT + AUTO_BASIS RI_HFX SMALL + BASIS_SET_FILE_NAME BASIS_ccGRB_UZH + POTENTIAL_FILE_NAME POTENTIAL_UZH + SORT_BASIS EXP + &KPOINTS + SCHEME MONKHORST-PACK 2 2 1 + &END KPOINTS + &MGRID + CUTOFF 120 + REL_CUTOFF 30 + &END MGRID + &QS + METHOD GPW + PW_GRID_BLOCKED FALSE + &END QS + &SCF + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 2 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + !this is too small for a real calculation. The only requirement is that it is + !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect + !on efficiency, as it greatly increses the number of periodic images to consider + POTENTIAL_TYPE IDENTITY + &END INTERACTION_POTENTIAL + &RI + EPS_FILTER 1.0E-10 + MEMORY_CUT 2 + NGROUPS 2 + RI_METRIC IDENTITY + USE_DELTA_P FALSE + &END RI + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + !note: this is not a realistic cell, but denser cells would be too expensive for a test + ABC 7.0 7.0 15.0 + ALPHA_BETA_GAMMA 90.0 90.0 120.0 + &END CELL + &COORD + SCALED + B 0.3333333 0.6666667 0.0 + N 0.6666667 0.3333333 0.0 + &END COORD + &KIND B + BASIS_SET ccGRB-D-q3 + POTENTIAL GTH-PBE0-q3 + &END KIND + &KIND N + BASIS_SET ccGRB-D-q5 + POTENTIAL GTH-PBE0-q5 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-kp-hfx-ri-admm-2/He_debug.inp b/tests/QS/regtest-kp-hfx-ri-admm-2/He_debug.inp index 61f8e88867..4ab7a496cb 100644 --- a/tests/QS/regtest-kp-hfx-ri-admm-2/He_debug.inp +++ b/tests/QS/regtest-kp-hfx-ri-admm-2/He_debug.inp @@ -1,71 +1,73 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME EMSL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - SORT_BASIS EXP - AUTO_BASIS RI_HFX SMALL - &QS - METHOD GAPW - PW_GRID_BLOCKED FALSE - &END - &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_PURIFICATION_METHOD NONE - EXCH_CORRECTION_FUNC PBEX - METHOD CHARGE_CONSTRAINED_PROJECTION - EXCH_SCALING_MODEL MERLOT - &END - &MGRID - CUTOFF 300 - REL_CUTOFF 40 - &END MGRID - &SCF - SCF_GUESS RESTART !ATOMIC - MAX_SCF 30 - EPS_SCF 1.0E-6 - &END SCF - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - &RI - RI_METRIC IDENTITY - NGROUPS 2 - EPS_FILTER 1.0E-10 - MEMORY_CUT 2 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 1.0 - &END - &END - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 12 4 4 - &END KPOINTS - &END DFT - &SUBSYS - &CELL - ABC 4.0 3.0 3.0 - &END CELL - &TOPOLOGY - &END - &COORD - He 0.0 0.0 0.0 - He 2.4 0.0 0.0 - &END COORD - &KIND He - BASIS_SET 6-31Gx - BASIS_SET AUX_FIT 3-21Gx - POTENTIAL ALL - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT He_debug - PRINT_LEVEL MEDIUM - RUN_TYPE DEBUG + PRINT_LEVEL MEDIUM + PROJECT He_debug + RUN_TYPE DEBUG &END GLOBAL + &DEBUG - CHECK_ATOM_FORCE 1 X -&END + CHECK_ATOM_FORCE 1 X +&END DEBUG + +&FORCE_EVAL + METHOD Quickstep + &DFT + AUTO_BASIS RI_HFX SMALL + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + SORT_BASIS EXP + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC PBEX + EXCH_SCALING_MODEL MERLOT + METHOD CHARGE_CONSTRAINED_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD + &KPOINTS + SCHEME MONKHORST-PACK 12 4 4 + &END KPOINTS + &MGRID + CUTOFF 300 + REL_CUTOFF 40 + &END MGRID + &QS + METHOD GAPW + PW_GRID_BLOCKED FALSE + &END QS + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 30 + SCF_GUESS RESTART !ATOMIC + &END SCF + &XC + &HF + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 1.0 + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL + &RI + EPS_FILTER 1.0E-10 + MEMORY_CUT 2 + NGROUPS 2 + RI_METRIC IDENTITY + &END RI + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.0 3.0 3.0 + &END CELL + &COORD + He 0.0 0.0 0.0 + He 2.4 0.0 0.0 + &END COORD + &KIND He + BASIS_SET 6-31Gx + BASIS_SET AUX_FIT 3-21Gx + POTENTIAL ALL + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-kp-hfx-ri-admm-2/LiH_gapw_pbex.inp b/tests/QS/regtest-kp-hfx-ri-admm-2/LiH_gapw_pbex.inp index b367ffc84b..fde48e82b3 100644 --- a/tests/QS/regtest-kp-hfx-ri-admm-2/LiH_gapw_pbex.inp +++ b/tests/QS/regtest-kp-hfx-ri-admm-2/LiH_gapw_pbex.inp @@ -1,86 +1,88 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME BASIS_pob - POTENTIAL_FILE_NAME POTENTIAL - SORT_BASIS EXP - AUTO_BASIS RI_HFX SMALL - &QS - METHOD GAPW - PW_GRID_BLOCKED FALSE - EPS_PGF_ORB 1.0E-5 - &END - &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_PURIFICATION_METHOD NONE - EXCH_CORRECTION_FUNC PBEX - &END - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END MGRID - &SCF - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 2 - SCF_GUESS ATOMIC - &END SCF - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - FRACTION 1.0 - &RI - RI_METRIC IDENTITY - MEMORY_CUT 2 - NGROUPS 2 - EPS_PGF_ORB 1.0E-5 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - !this is too small for a real calculation. The only requirement is that it is - !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect - !on efficiency, as it greatly increses the number of periodic images to consider - CUTOFF_RADIUS 1.5 - &END - &END - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 3 3 3 - &END KPOINTS - &END DFT - &SUBSYS - &CELL - !this is not a realistic cell, but denser systems would be too expensive for a test - ABC 5.5 5.5 5.5 - ALPHA_BETA_GAMMA 60.0 60.0 60.0 - MULTIPLE_UNIT_CELL 1 1 1 - &END CELL - &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 - &END - &COORD - SCALED - Li 0.00000000 0.00000000 0.10000000 - H 0.49000000 0.52000000 0.50000000 - &END COORD - &KIND Li - BASIS_SET pob-TZVP-rev2 - BASIS_SET AUX_FIT pob-DZVP-rev2 - POTENTIAL ALL - &END KIND - &KIND H - BASIS_SET pob-TZVP-rev2 - BASIS_SET AUX_FIT pob-DZVP-rev2 - POTENTIAL ALL - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT LiH - PRINT_LEVEL MEDIUM - RUN_TYPE GEO_OPT + PRINT_LEVEL MEDIUM + PROJECT LiH + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION - &GEO_OPT - MAX_ITER 1 - &END GEO_OPT + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT &END MOTION + +&FORCE_EVAL + METHOD Quickstep + &DFT + AUTO_BASIS RI_HFX SMALL + BASIS_SET_FILE_NAME BASIS_pob + POTENTIAL_FILE_NAME POTENTIAL + SORT_BASIS EXP + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC PBEX + &END AUXILIARY_DENSITY_MATRIX_METHOD + &KPOINTS + SCHEME MONKHORST-PACK 3 3 3 + &END KPOINTS + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &QS + EPS_PGF_ORB 1.0E-5 + METHOD GAPW + PW_GRID_BLOCKED FALSE + &END QS + &SCF + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 2 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + FRACTION 1.0 + &INTERACTION_POTENTIAL + !this is too small for a real calculation. The only requirement is that it is + !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect + !on efficiency, as it greatly increses the number of periodic images to consider + CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL + &RI + EPS_PGF_ORB 1.0E-5 + MEMORY_CUT 2 + NGROUPS 2 + RI_METRIC IDENTITY + &END RI + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + !this is not a realistic cell, but denser systems would be too expensive for a test + ABC 5.5 5.5 5.5 + ALPHA_BETA_GAMMA 60.0 60.0 60.0 + MULTIPLE_UNIT_CELL 1 1 1 + &END CELL + &COORD + SCALED + Li 0.00000000 0.00000000 0.10000000 + H 0.49000000 0.52000000 0.50000000 + &END COORD + &KIND Li + BASIS_SET pob-TZVP-rev2 + BASIS_SET AUX_FIT pob-DZVP-rev2 + POTENTIAL ALL + &END KIND + &KIND H + BASIS_SET pob-TZVP-rev2 + BASIS_SET AUX_FIT pob-DZVP-rev2 + POTENTIAL ALL + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-kp-hfx-ri-admm-2/LiH_gpw_none.inp b/tests/QS/regtest-kp-hfx-ri-admm-2/LiH_gpw_none.inp index 2b52f675ba..f971eec5ad 100644 --- a/tests/QS/regtest-kp-hfx-ri-admm-2/LiH_gpw_none.inp +++ b/tests/QS/regtest-kp-hfx-ri-admm-2/LiH_gpw_none.inp @@ -1,86 +1,88 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME BASIS_ccGRB_UZH - BASIS_SET_FILE_NAME BASIS_ADMM_UZH - POTENTIAL_FILE_NAME POTENTIAL_UZH - SORT_BASIS EXP - AUTO_BASIS RI_HFX SMALL - &QS - METHOD GPW - PW_GRID_BLOCKED FALSE - EPS_PGF_ORB 1.0E-5 - &END - &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_PURIFICATION_METHOD NONE - EXCH_CORRECTION_FUNC NONE - &END - &MGRID - CUTOFF 150 - REL_CUTOFF 30 - &END MGRID - &SCF - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 2 - SCF_GUESS ATOMIC - &END SCF - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - FRACTION 1.0 - &RI - RI_METRIC IDENTITY - MEMORY_CUT 2 - NGROUPS 2 - EPS_PGF_ORB 1.0E-5 - &END - &INTERACTION_POTENTIAL - !this is too small for a real calculation. The only requirement is that it is - !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect - !on efficiency, as it greatly increses the number of periodic images to consider - POTENTIAL_TYPE IDENTITY - &END - &END - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 2 2 2 - &END KPOINTS - &END DFT - &SUBSYS - &CELL - !this is not a realistic cell, but denser systems would be too expensive for a test - ABC 6.5 6.5 6.5 - ALPHA_BETA_GAMMA 60.0 60.0 60.0 - MULTIPLE_UNIT_CELL 1 1 1 - &END CELL - &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 - &END - &COORD - SCALED - Li 0.00000000 0.10000000 0.10000000 - H 0.49000000 0.52000000 0.50000000 - &END COORD - &KIND Li - BASIS_SET ccGRB-D-q3 - BASIS_SET AUX_FIT admm-dz-q3 - POTENTIAL GTH-HYB-q3 - &END KIND - &KIND H - BASIS_SET ccGRB-D-q1 - BASIS_SET AUX_FIT admm-dz-q1 - POTENTIAL GTH-HYB-q1 - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT LiH - PRINT_LEVEL MEDIUM - RUN_TYPE GEO_OPT + PRINT_LEVEL MEDIUM + PROJECT LiH + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION - &GEO_OPT - MAX_ITER 1 - &END GEO_OPT + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT &END MOTION + +&FORCE_EVAL + METHOD Quickstep + &DFT + AUTO_BASIS RI_HFX SMALL + BASIS_SET_FILE_NAME BASIS_ccGRB_UZH + BASIS_SET_FILE_NAME BASIS_ADMM_UZH + POTENTIAL_FILE_NAME POTENTIAL_UZH + SORT_BASIS EXP + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC NONE + &END AUXILIARY_DENSITY_MATRIX_METHOD + &KPOINTS + SCHEME MONKHORST-PACK 2 2 2 + &END KPOINTS + &MGRID + CUTOFF 150 + REL_CUTOFF 30 + &END MGRID + &QS + EPS_PGF_ORB 1.0E-5 + METHOD GPW + PW_GRID_BLOCKED FALSE + &END QS + &SCF + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 2 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + FRACTION 1.0 + &INTERACTION_POTENTIAL + !this is too small for a real calculation. The only requirement is that it is + !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect + !on efficiency, as it greatly increses the number of periodic images to consider + POTENTIAL_TYPE IDENTITY + &END INTERACTION_POTENTIAL + &RI + EPS_PGF_ORB 1.0E-5 + MEMORY_CUT 2 + NGROUPS 2 + RI_METRIC IDENTITY + &END RI + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + !this is not a realistic cell, but denser systems would be too expensive for a test + ABC 6.5 6.5 6.5 + ALPHA_BETA_GAMMA 60.0 60.0 60.0 + MULTIPLE_UNIT_CELL 1 1 1 + &END CELL + &COORD + SCALED + Li 0.00000000 0.10000000 0.10000000 + H 0.49000000 0.52000000 0.50000000 + &END COORD + &KIND Li + BASIS_SET ccGRB-D-q3 + BASIS_SET AUX_FIT admm-dz-q3 + POTENTIAL GTH-HYB-q3 + &END KIND + &KIND H + BASIS_SET ccGRB-D-q1 + BASIS_SET AUX_FIT admm-dz-q1 + POTENTIAL GTH-HYB-q1 + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-kp-hfx-ri-admm-2/diamond_admmp.inp b/tests/QS/regtest-kp-hfx-ri-admm-2/diamond_admmp.inp index 063508c1d3..83516920f6 100644 --- a/tests/QS/regtest-kp-hfx-ri-admm-2/diamond_admmp.inp +++ b/tests/QS/regtest-kp-hfx-ri-admm-2/diamond_admmp.inp @@ -1,85 +1,87 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME BASIS_ccGRB_UZH - BASIS_SET_FILE_NAME BASIS_ADMM_UZH - POTENTIAL_FILE_NAME POTENTIAL - SORT_BASIS EXP - AUTO_BASIS RI_HFX SMALL - &PRINT - &DERIVATIVES - &END - &END - &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_PURIFICATION_METHOD NONE - EXCH_CORRECTION_FUNC PBEX - METHOD BASIS_PROJECTION - EXCH_SCALING_MODEL MERLOT - &END - &QS - PW_GRID_BLOCKED FALSE - METHOD GPW - &END - &MGRID - CUTOFF 200 - REL_CUTOFF 30 - &END MGRID - &SCF - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 2 - SCF_GUESS ATOMIC - &END SCF - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - FRACTION 1.0 - &RI - RI_METRIC IDENTITY - NGROUPS 2 - MEMORY_CUT 2 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - !this is too small for a real calculation. The only requirement is that it is - !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect - !on efficiency, as it greatly increses the number of periodic images to consider - CUTOFF_RADIUS 0.5 - &END - &END - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 3 3 3 - &END KPOINTS - &END DFT - &SUBSYS - &CELL - !this is not a realistic cell, but denser systems would be too expensive for a test - ABC 6.5 6.5 6.5 - ALPHA_BETA_GAMMA 60.0 60.0 60.0 - SYMMETRY RHOMBOHEDRAL - &END CELL - &TOPOLOGY - &END - &COORD - SCALED - C 0.05000000 0.10000000 0.00000000 - C 0.23000000 0.28000000 0.24000000 - &END COORD - &KIND C - BASIS_SET ccGRB-D-q4 - BASIS_SET AUX_FIT admm-dz-q4 - POTENTIAL GTH-PBE - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT diamond - PRINT_LEVEL MEDIUM - RUN_TYPE GEO_OPT + PRINT_LEVEL MEDIUM + PROJECT diamond + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION - &GEO_OPT - MAX_ITER 1 - &END GEO_OPT + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT &END MOTION + +&FORCE_EVAL + METHOD Quickstep + &DFT + AUTO_BASIS RI_HFX SMALL + BASIS_SET_FILE_NAME BASIS_ccGRB_UZH + BASIS_SET_FILE_NAME BASIS_ADMM_UZH + POTENTIAL_FILE_NAME POTENTIAL + SORT_BASIS EXP + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC PBEX + EXCH_SCALING_MODEL MERLOT + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD + &KPOINTS + SCHEME MONKHORST-PACK 3 3 3 + &END KPOINTS + &MGRID + CUTOFF 200 + REL_CUTOFF 30 + &END MGRID + &PRINT + &DERIVATIVES + &END DERIVATIVES + &END PRINT + &QS + METHOD GPW + PW_GRID_BLOCKED FALSE + &END QS + &SCF + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 2 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + FRACTION 1.0 + &INTERACTION_POTENTIAL + !this is too small for a real calculation. The only requirement is that it is + !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect + !on efficiency, as it greatly increses the number of periodic images to consider + CUTOFF_RADIUS 0.5 + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL + &RI + MEMORY_CUT 2 + NGROUPS 2 + RI_METRIC IDENTITY + &END RI + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + !this is not a realistic cell, but denser systems would be too expensive for a test + ABC 6.5 6.5 6.5 + ALPHA_BETA_GAMMA 60.0 60.0 60.0 + SYMMETRY RHOMBOHEDRAL + &END CELL + &COORD + SCALED + C 0.05000000 0.10000000 0.00000000 + C 0.23000000 0.28000000 0.24000000 + &END COORD + &KIND C + BASIS_SET ccGRB-D-q4 + BASIS_SET AUX_FIT admm-dz-q4 + POTENTIAL GTH-PBE + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-kp-hfx-ri-admm-2/diamond_admmq.inp b/tests/QS/regtest-kp-hfx-ri-admm-2/diamond_admmq.inp index c5539977b6..0b0332272c 100644 --- a/tests/QS/regtest-kp-hfx-ri-admm-2/diamond_admmq.inp +++ b/tests/QS/regtest-kp-hfx-ri-admm-2/diamond_admmq.inp @@ -1,89 +1,90 @@ -&FORCE_EVAL - METHOD Quickstep - STRESS_TENSOR ANALYTICAL - &PRINT - &STRESS_TENSOR - COMPONENTS - &END - &END - &DFT - BASIS_SET_FILE_NAME BASIS_ccGRB_UZH - BASIS_SET_FILE_NAME BASIS_ADMM_UZH - POTENTIAL_FILE_NAME POTENTIAL - SORT_BASIS EXP - AUTO_BASIS RI_HFX SMALL - &PRINT - &DERIVATIVES - &END - &END - &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_PURIFICATION_METHOD NONE - EXCH_CORRECTION_FUNC PBEX - METHOD CHARGE_CONSTRAINED_PROJECTION - EXCH_SCALING_MODEL NONE - &END - &QS - PW_GRID_BLOCKED FALSE - METHOD GPW - &END - &MGRID - CUTOFF 200 - REL_CUTOFF 30 - &END MGRID - &SCF - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 2 - SCF_GUESS ATOMIC - &END SCF - &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.25 - &END - &END XC_FUNCTIONAL - &HF - FRACTION 0.75 - &RI - RI_METRIC IDENTITY - NGROUPS 2 - MEMORY_CUT 2 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - !this is too small for a real calculation. The only requirement is that it is - !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect - !on efficiency, as it greatly increses the number of periodic images to consider - CUTOFF_RADIUS 1.0 - &END - &END - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 3 3 3 - &END KPOINTS - &END DFT - &SUBSYS - &CELL - !this is not a realistic cell, but denser systems would be too expensive for a test - ABC 6.0 6.0 6.0 - ALPHA_BETA_GAMMA 60.0 60.0 60.0 - SYMMETRY RHOMBOHEDRAL - &END CELL - &TOPOLOGY - &END - &COORD - SCALED - C 0.00000000 0.00000000 0.00000000 - C 0.25000000 0.25000000 0.25000000 - &END COORD - &KIND C - BASIS_SET ccGRB-D-q4 - BASIS_SET AUX_FIT admm-dz-q4 - POTENTIAL GTH-PBE - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT diamond - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY_FORCE + PRINT_LEVEL MEDIUM + PROJECT diamond + RUN_TYPE ENERGY_FORCE &END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + STRESS_TENSOR ANALYTICAL + &DFT + AUTO_BASIS RI_HFX SMALL + BASIS_SET_FILE_NAME BASIS_ccGRB_UZH + BASIS_SET_FILE_NAME BASIS_ADMM_UZH + POTENTIAL_FILE_NAME POTENTIAL + SORT_BASIS EXP + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC PBEX + EXCH_SCALING_MODEL NONE + METHOD CHARGE_CONSTRAINED_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD + &KPOINTS + SCHEME MONKHORST-PACK 3 3 3 + &END KPOINTS + &MGRID + CUTOFF 200 + REL_CUTOFF 30 + &END MGRID + &PRINT + &DERIVATIVES + &END DERIVATIVES + &END PRINT + &QS + METHOD GPW + PW_GRID_BLOCKED FALSE + &END QS + &SCF + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 2 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + FRACTION 0.75 + &INTERACTION_POTENTIAL + !this is too small for a real calculation. The only requirement is that it is + !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect + !on efficiency, as it greatly increses the number of periodic images to consider + CUTOFF_RADIUS 1.0 + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL + &RI + MEMORY_CUT 2 + NGROUPS 2 + RI_METRIC IDENTITY + &END RI + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_X 0.25 + &END PBE + &END XC_FUNCTIONAL + &END XC + &END DFT + &PRINT + &STRESS_TENSOR + COMPONENTS + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + !this is not a realistic cell, but denser systems would be too expensive for a test + ABC 6.0 6.0 6.0 + ALPHA_BETA_GAMMA 60.0 60.0 60.0 + SYMMETRY RHOMBOHEDRAL + &END CELL + &COORD + SCALED + C 0.00000000 0.00000000 0.00000000 + C 0.25000000 0.25000000 0.25000000 + &END COORD + &KIND C + BASIS_SET ccGRB-D-q4 + BASIS_SET AUX_FIT admm-dz-q4 + POTENTIAL GTH-PBE + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-kp-hfx-ri-admm-2/diamond_admms.inp b/tests/QS/regtest-kp-hfx-ri-admm-2/diamond_admms.inp index e324550b12..e1879fa783 100644 --- a/tests/QS/regtest-kp-hfx-ri-admm-2/diamond_admms.inp +++ b/tests/QS/regtest-kp-hfx-ri-admm-2/diamond_admms.inp @@ -1,80 +1,82 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME BASIS_pob - POTENTIAL_FILE_NAME POTENTIAL - SORT_BASIS EXP - AUTO_BASIS RI_HFX SMALL - &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_PURIFICATION_METHOD NONE - EXCH_CORRECTION_FUNC PBEX - METHOD CHARGE_CONSTRAINED_PROJECTION - EXCH_SCALING_MODEL MERLOT - &END - LSD - &QS - PW_GRID_BLOCKED FALSE - METHOD GAPW - &END - &MGRID - CUTOFF 200 - REL_CUTOFF 30 - &END MGRID - &SCF - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 2 - SCF_GUESS ATOMIC - &END SCF - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - FRACTION 1.0 - &RI - RI_METRIC IDENTITY - NGROUPS 2 - MEMORY_CUT 2 - &END - &INTERACTION_POTENTIAL - !this is too small for a real calculation. The only requirement is that it is - !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect - !on efficiency, as it greatly increses the number of periodic images to consider - POTENTIAL_TYPE IDENTITY - &END - &END - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 3 3 3 - &END KPOINTS - &END DFT - &SUBSYS - &CELL - !this is not a realistic cell, but denser systems would be too expensive for a test - ABC 6.5 6.5 6.5 - ALPHA_BETA_GAMMA 60.0 60.0 60.0 - SYMMETRY RHOMBOHEDRAL - &END CELL - &TOPOLOGY - &END - &COORD - SCALED - C 0.10000000 0.00000000 0.20000000 - C 0.24000000 0.26000000 0.25000000 - &END COORD - &KIND C - BASIS_SET pob-TZVP - BASIS_SET AUX_FIT pob-DZVP - POTENTIAL ALL - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT diamond - PRINT_LEVEL MEDIUM - RUN_TYPE GEO_OPT + PRINT_LEVEL MEDIUM + PROJECT diamond + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION - &GEO_OPT - MAX_ITER 1 - &END GEO_OPT + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT &END MOTION + +&FORCE_EVAL + METHOD Quickstep + &DFT + AUTO_BASIS RI_HFX SMALL + BASIS_SET_FILE_NAME BASIS_pob + LSD + POTENTIAL_FILE_NAME POTENTIAL + SORT_BASIS EXP + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC PBEX + EXCH_SCALING_MODEL MERLOT + METHOD CHARGE_CONSTRAINED_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD + &KPOINTS + SCHEME MONKHORST-PACK 3 3 3 + &END KPOINTS + &MGRID + CUTOFF 200 + REL_CUTOFF 30 + &END MGRID + &QS + METHOD GAPW + PW_GRID_BLOCKED FALSE + &END QS + &SCF + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 2 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + FRACTION 1.0 + &INTERACTION_POTENTIAL + !this is too small for a real calculation. The only requirement is that it is + !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect + !on efficiency, as it greatly increses the number of periodic images to consider + POTENTIAL_TYPE IDENTITY + &END INTERACTION_POTENTIAL + &RI + MEMORY_CUT 2 + NGROUPS 2 + RI_METRIC IDENTITY + &END RI + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + !this is not a realistic cell, but denser systems would be too expensive for a test + ABC 6.5 6.5 6.5 + ALPHA_BETA_GAMMA 60.0 60.0 60.0 + SYMMETRY RHOMBOHEDRAL + &END CELL + &COORD + SCALED + C 0.10000000 0.00000000 0.20000000 + C 0.24000000 0.26000000 0.25000000 + &END COORD + &KIND C + BASIS_SET pob-TZVP + BASIS_SET AUX_FIT pob-DZVP + POTENTIAL ALL + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-kp-hfx-ri-admm-2/hBN_gapw_lsd_stress.inp b/tests/QS/regtest-kp-hfx-ri-admm-2/hBN_gapw_lsd_stress.inp index 2a3a0bdeef..9ed1f0f80d 100644 --- a/tests/QS/regtest-kp-hfx-ri-admm-2/hBN_gapw_lsd_stress.inp +++ b/tests/QS/regtest-kp-hfx-ri-admm-2/hBN_gapw_lsd_stress.inp @@ -1,86 +1,87 @@ -&FORCE_EVAL - METHOD Quickstep - STRESS_TENSOR ANALYTICAL - &PRINT - &STRESS_TENSOR - COMPONENTS - &END - &END - &DFT - BASIS_SET_FILE_NAME BASIS_pob - POTENTIAL_FILE_NAME POTENTIAL_UZH - SORT_BASIS EXP - AUTO_BASIS RI_HFX SMALL - LSD - &QS - METHOD GPW - &END - &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_PURIFICATION_METHOD NONE - EXCH_CORRECTION_FUNC PBEX - &END - &MGRID - CUTOFF 300 - REL_CUTOFF 50 - &END MGRID - &SCF - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 2 - SCF_GUESS ATOMIC - &END SCF - &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.55 - &END - &END XC_FUNCTIONAL - &HF - FRACTION 0.45 - &RI - RI_METRIC IDENTITY - NGROUPS 2 - MEMORY_CUT 2 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - !this is too small for a real calculation. The only requirement is that it is - !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect - !on efficiency, as it greatly increses the number of periodic images to consider - CUTOFF_RADIUS 1.0 - &END - &END - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 3 3 1 - &END KPOINTS - &END DFT - &SUBSYS - &CELL - !note: this is not a realistic cell, but denser cells would be too expensive for a test - ABC 5.5 5.5 15.0 - ALPHA_BETA_GAMMA 90.0 90.0 120.0 - &END CELL - &TOPOLOGY - &END - &COORD - SCALED - B 0.3233333 0.6766667 0.0 - N 0.6466667 0.3433333 0.0 - &END COORD - &KIND B - BASIS_SET pob-TZVP - BASIS_SET AUX_FIT pob-DZVP - POTENTIAL GTH-PBE0-q3 - &END KIND - &KIND N - BASIS_SET pob-TZVP - BASIS_SET AUX_FIT pob-DZVP - POTENTIAL GTH-PBE0-q5 - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT hBN_gpw_pbe0 - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY_FORCE + PRINT_LEVEL MEDIUM + PROJECT hBN_gpw_pbe0 + RUN_TYPE ENERGY_FORCE &END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + STRESS_TENSOR ANALYTICAL + &DFT + AUTO_BASIS RI_HFX SMALL + BASIS_SET_FILE_NAME BASIS_pob + LSD + POTENTIAL_FILE_NAME POTENTIAL_UZH + SORT_BASIS EXP + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC PBEX + &END AUXILIARY_DENSITY_MATRIX_METHOD + &KPOINTS + SCHEME MONKHORST-PACK 3 3 1 + &END KPOINTS + &MGRID + CUTOFF 300 + REL_CUTOFF 50 + &END MGRID + &QS + METHOD GPW + &END QS + &SCF + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 2 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + FRACTION 0.45 + &INTERACTION_POTENTIAL + !this is too small for a real calculation. The only requirement is that it is + !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect + !on efficiency, as it greatly increses the number of periodic images to consider + CUTOFF_RADIUS 1.0 + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL + &RI + MEMORY_CUT 2 + NGROUPS 2 + RI_METRIC IDENTITY + &END RI + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_X 0.55 + &END PBE + &END XC_FUNCTIONAL + &END XC + &END DFT + &PRINT + &STRESS_TENSOR + COMPONENTS + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + !note: this is not a realistic cell, but denser cells would be too expensive for a test + ABC 5.5 5.5 15.0 + ALPHA_BETA_GAMMA 90.0 90.0 120.0 + &END CELL + &COORD + SCALED + B 0.3233333 0.6766667 0.0 + N 0.6466667 0.3433333 0.0 + &END COORD + &KIND B + BASIS_SET pob-TZVP + BASIS_SET AUX_FIT pob-DZVP + POTENTIAL GTH-PBE0-q3 + &END KIND + &KIND N + BASIS_SET pob-TZVP + BASIS_SET AUX_FIT pob-DZVP + POTENTIAL GTH-PBE0-q5 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-kp-hfx-ri-admm-2/hBN_gpw_pbe0.inp b/tests/QS/regtest-kp-hfx-ri-admm-2/hBN_gpw_pbe0.inp index 896d23c2a8..83636ad05d 100644 --- a/tests/QS/regtest-kp-hfx-ri-admm-2/hBN_gpw_pbe0.inp +++ b/tests/QS/regtest-kp-hfx-ri-admm-2/hBN_gpw_pbe0.inp @@ -1,85 +1,87 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME BASIS_ccGRB_UZH - BASIS_SET_FILE_NAME BASIS_ADMM_UZH - POTENTIAL_FILE_NAME POTENTIAL_UZH - SORT_BASIS EXP - AUTO_BASIS RI_HFX SMALL - &QS - METHOD GPW - &END - &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_PURIFICATION_METHOD NONE - EXCH_CORRECTION_FUNC PBEX - &END - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END MGRID - &SCF - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 2 - SCF_GUESS ATOMIC - &END SCF - &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - &END - &END XC_FUNCTIONAL - &HF - FRACTION 0.25 - &RI - RI_METRIC IDENTITY - NGROUPS 2 - MEMORY_CUT 2 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - !this is too small for a real calculation. The only requirement is that it is - !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect - !on efficiency, as it greatly increses the number of periodic images to consider - CUTOFF_RADIUS 0.5 - &END - &END - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 3 3 1 - &END KPOINTS - &END DFT - &SUBSYS - &CELL - !note: this is not a realistic cell, but denser cells would be too expensive for a test - ABC 6.5 6.5 15.0 - ALPHA_BETA_GAMMA 90.0 90.0 120.0 - &END CELL - &TOPOLOGY - &END - &COORD - SCALED - B 0.3233333 0.6866667 0.0 - N 0.6466667 0.3433333 0.0 - &END COORD - &KIND B - BASIS_SET ccGRB-D-q3 - BASIS_SET AUX_FIT admm-dz-q3 - POTENTIAL GTH-PBE0-q3 - &END KIND - &KIND N - BASIS_SET ccGRB-D-q5 - BASIS_SET AUX_FIT admm-dz-q5 - POTENTIAL GTH-PBE0-q5 - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT hBN_gpw_pbe0 - PRINT_LEVEL MEDIUM - RUN_TYPE GEO_OPT + PRINT_LEVEL MEDIUM + PROJECT hBN_gpw_pbe0 + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION - &GEO_OPT - MAX_ITER 1 - &END GEO_OPT + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT &END MOTION + +&FORCE_EVAL + METHOD Quickstep + &DFT + AUTO_BASIS RI_HFX SMALL + BASIS_SET_FILE_NAME BASIS_ccGRB_UZH + BASIS_SET_FILE_NAME BASIS_ADMM_UZH + POTENTIAL_FILE_NAME POTENTIAL_UZH + SORT_BASIS EXP + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC PBEX + &END AUXILIARY_DENSITY_MATRIX_METHOD + &KPOINTS + SCHEME MONKHORST-PACK 3 3 1 + &END KPOINTS + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &QS + METHOD GPW + &END QS + &SCF + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 2 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + !this is too small for a real calculation. The only requirement is that it is + !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect + !on efficiency, as it greatly increses the number of periodic images to consider + CUTOFF_RADIUS 0.5 + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL + &RI + MEMORY_CUT 2 + NGROUPS 2 + RI_METRIC IDENTITY + &END RI + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + !note: this is not a realistic cell, but denser cells would be too expensive for a test + ABC 6.5 6.5 15.0 + ALPHA_BETA_GAMMA 90.0 90.0 120.0 + &END CELL + &COORD + SCALED + B 0.3233333 0.6866667 0.0 + N 0.6466667 0.3433333 0.0 + &END COORD + &KIND B + BASIS_SET ccGRB-D-q3 + BASIS_SET AUX_FIT admm-dz-q3 + POTENTIAL GTH-PBE0-q3 + &END KIND + &KIND N + BASIS_SET ccGRB-D-q5 + BASIS_SET AUX_FIT admm-dz-q5 + POTENTIAL GTH-PBE0-q5 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-kp-hfx-ri-admm/LiH_gapw_pbex.inp b/tests/QS/regtest-kp-hfx-ri-admm/LiH_gapw_pbex.inp index 33609d44ed..a3dfe02b9a 100644 --- a/tests/QS/regtest-kp-hfx-ri-admm/LiH_gapw_pbex.inp +++ b/tests/QS/regtest-kp-hfx-ri-admm/LiH_gapw_pbex.inp @@ -1,81 +1,82 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME BASIS_pob - POTENTIAL_FILE_NAME POTENTIAL - SORT_BASIS EXP - AUTO_BASIS RI_HFX SMALL - &QS - METHOD GAPW - PW_GRID_BLOCKED FALSE - EPS_PGF_ORB 1.0E-5 - &END - &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_PURIFICATION_METHOD NONE - EXCH_CORRECTION_FUNC PBEX - &END - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END MGRID - &SCF - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 3 - SCF_GUESS ATOMIC - &END SCF - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - FRACTION 1.0 - &RI - RI_METRIC IDENTITY - MEMORY_CUT 2 - NGROUPS 2 - EPS_PGF_ORB 1.0E-5 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - !this is too small for a real calculation. The only requirement is that it is - !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect - !on efficiency, as it greatly increses the number of periodic images to consider - CUTOFF_RADIUS 1.5 - &END - &END - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 3 3 3 - &END KPOINTS - &END DFT - &SUBSYS - &CELL - !this is not a realistic cell, but denser systems would be too expensive for a test - ABC 5.0 5.0 5.0 - ALPHA_BETA_GAMMA 60.0 60.0 60.0 - MULTIPLE_UNIT_CELL 1 1 1 - &END CELL - &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 - &END - &COORD - SCALED - Li 0.00000000 0.00000000 0.00000000 - H 0.50000000 0.50000000 0.50000000 - &END COORD - &KIND Li - BASIS_SET pob-TZVP-rev2 - BASIS_SET AUX_FIT pob-DZVP-rev2 - POTENTIAL ALL - &END KIND - &KIND H - BASIS_SET pob-TZVP-rev2 - BASIS_SET AUX_FIT pob-DZVP-rev2 - POTENTIAL ALL - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT LiH - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY + PRINT_LEVEL MEDIUM + PROJECT LiH + RUN_TYPE ENERGY &END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + &DFT + AUTO_BASIS RI_HFX SMALL + BASIS_SET_FILE_NAME BASIS_pob + POTENTIAL_FILE_NAME POTENTIAL + SORT_BASIS EXP + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC PBEX + &END AUXILIARY_DENSITY_MATRIX_METHOD + &KPOINTS + SCHEME MONKHORST-PACK 3 3 3 + &END KPOINTS + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &QS + EPS_PGF_ORB 1.0E-5 + METHOD GAPW + PW_GRID_BLOCKED FALSE + &END QS + &SCF + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 3 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + FRACTION 1.0 + &INTERACTION_POTENTIAL + !this is too small for a real calculation. The only requirement is that it is + !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect + !on efficiency, as it greatly increses the number of periodic images to consider + CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL + &RI + EPS_PGF_ORB 1.0E-5 + MEMORY_CUT 2 + NGROUPS 2 + RI_METRIC IDENTITY + &END RI + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + !this is not a realistic cell, but denser systems would be too expensive for a test + ABC 5.0 5.0 5.0 + ALPHA_BETA_GAMMA 60.0 60.0 60.0 + MULTIPLE_UNIT_CELL 1 1 1 + &END CELL + &COORD + SCALED + Li 0.00000000 0.00000000 0.00000000 + H 0.50000000 0.50000000 0.50000000 + &END COORD + &KIND Li + BASIS_SET pob-TZVP-rev2 + BASIS_SET AUX_FIT pob-DZVP-rev2 + POTENTIAL ALL + &END KIND + &KIND H + BASIS_SET pob-TZVP-rev2 + BASIS_SET AUX_FIT pob-DZVP-rev2 + POTENTIAL ALL + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-kp-hfx-ri-admm/LiH_gpw_none.inp b/tests/QS/regtest-kp-hfx-ri-admm/LiH_gpw_none.inp index 7903a24112..7c0024e3a0 100644 --- a/tests/QS/regtest-kp-hfx-ri-admm/LiH_gpw_none.inp +++ b/tests/QS/regtest-kp-hfx-ri-admm/LiH_gpw_none.inp @@ -1,81 +1,82 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME BASIS_ccGRB_UZH - BASIS_SET_FILE_NAME BASIS_ADMM_UZH - POTENTIAL_FILE_NAME POTENTIAL_UZH - SORT_BASIS EXP - AUTO_BASIS RI_HFX SMALL - &QS - METHOD GPW - PW_GRID_BLOCKED FALSE - EPS_PGF_ORB 1.0E-5 - &END - &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_PURIFICATION_METHOD NONE - EXCH_CORRECTION_FUNC NONE - &END - &MGRID - CUTOFF 150 - REL_CUTOFF 30 - &END MGRID - &SCF - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 3 - SCF_GUESS ATOMIC - &END SCF - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - FRACTION 1.0 - &RI - RI_METRIC IDENTITY - MEMORY_CUT 2 - NGROUPS 2 - EPS_PGF_ORB 1.0E-5 - &END - &INTERACTION_POTENTIAL - !this is too small for a real calculation. The only requirement is that it is - !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect - !on efficiency, as it greatly increses the number of periodic images to consider - POTENTIAL_TYPE IDENTITY - &END - &END - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 2 2 2 - &END KPOINTS - &END DFT - &SUBSYS - &CELL - !this is not a realistic cell, but denser systems would be too expensive for a test - ABC 6.5 6.5 6.5 - ALPHA_BETA_GAMMA 60.0 60.0 60.0 - MULTIPLE_UNIT_CELL 1 1 1 - &END CELL - &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 - &END - &COORD - SCALED - Li 0.00000000 0.00000000 0.00000000 - H 0.50000000 0.50000000 0.50000000 - &END COORD - &KIND Li - BASIS_SET ccGRB-D-q3 - BASIS_SET AUX_FIT admm-dz-q3 - POTENTIAL GTH-HYB-q3 - &END KIND - &KIND H - BASIS_SET ccGRB-D-q1 - BASIS_SET AUX_FIT admm-dz-q1 - POTENTIAL GTH-HYB-q1 - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT LiH - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY + PRINT_LEVEL MEDIUM + PROJECT LiH + RUN_TYPE ENERGY &END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + &DFT + AUTO_BASIS RI_HFX SMALL + BASIS_SET_FILE_NAME BASIS_ccGRB_UZH + BASIS_SET_FILE_NAME BASIS_ADMM_UZH + POTENTIAL_FILE_NAME POTENTIAL_UZH + SORT_BASIS EXP + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC NONE + &END AUXILIARY_DENSITY_MATRIX_METHOD + &KPOINTS + SCHEME MONKHORST-PACK 2 2 2 + &END KPOINTS + &MGRID + CUTOFF 150 + REL_CUTOFF 30 + &END MGRID + &QS + EPS_PGF_ORB 1.0E-5 + METHOD GPW + PW_GRID_BLOCKED FALSE + &END QS + &SCF + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 3 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + FRACTION 1.0 + &INTERACTION_POTENTIAL + !this is too small for a real calculation. The only requirement is that it is + !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect + !on efficiency, as it greatly increses the number of periodic images to consider + POTENTIAL_TYPE IDENTITY + &END INTERACTION_POTENTIAL + &RI + EPS_PGF_ORB 1.0E-5 + MEMORY_CUT 2 + NGROUPS 2 + RI_METRIC IDENTITY + &END RI + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + !this is not a realistic cell, but denser systems would be too expensive for a test + ABC 6.5 6.5 6.5 + ALPHA_BETA_GAMMA 60.0 60.0 60.0 + MULTIPLE_UNIT_CELL 1 1 1 + &END CELL + &COORD + SCALED + Li 0.00000000 0.00000000 0.00000000 + H 0.50000000 0.50000000 0.50000000 + &END COORD + &KIND Li + BASIS_SET ccGRB-D-q3 + BASIS_SET AUX_FIT admm-dz-q3 + POTENTIAL GTH-HYB-q3 + &END KIND + &KIND H + BASIS_SET ccGRB-D-q1 + BASIS_SET AUX_FIT admm-dz-q1 + POTENTIAL GTH-HYB-q1 + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-kp-hfx-ri-admm/diamond_admmp.inp b/tests/QS/regtest-kp-hfx-ri-admm/diamond_admmp.inp index 5555fb6075..53c6f7c831 100644 --- a/tests/QS/regtest-kp-hfx-ri-admm/diamond_admmp.inp +++ b/tests/QS/regtest-kp-hfx-ri-admm/diamond_admmp.inp @@ -1,80 +1,81 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME BASIS_ccGRB_UZH - BASIS_SET_FILE_NAME BASIS_ADMM_UZH - POTENTIAL_FILE_NAME POTENTIAL - SORT_BASIS EXP - AUTO_BASIS RI_HFX SMALL - &PRINT - &DERIVATIVES - &END - &END - &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_PURIFICATION_METHOD NONE - EXCH_CORRECTION_FUNC PBEX - METHOD BASIS_PROJECTION - EXCH_SCALING_MODEL MERLOT - &END - &QS - PW_GRID_BLOCKED FALSE - METHOD GPW - &END - &MGRID - CUTOFF 200 - REL_CUTOFF 30 - &END MGRID - &SCF - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 3 - SCF_GUESS ATOMIC - &END SCF - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - FRACTION 1.0 - &RI - RI_METRIC IDENTITY - NGROUPS 2 - MEMORY_CUT 2 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - !this is too small for a real calculation. The only requirement is that it is - !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect - !on efficiency, as it greatly increses the number of periodic images to consider - CUTOFF_RADIUS 1.0 - &END - &END - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 3 3 3 - &END KPOINTS - &END DFT - &SUBSYS - &CELL - !this is not a realistic cell, but denser systems would be too expensive for a test - ABC 5.0 5.0 5.0 - ALPHA_BETA_GAMMA 60.0 60.0 60.0 - SYMMETRY RHOMBOHEDRAL - &END CELL - &TOPOLOGY - &END - &COORD - SCALED - C 0.00000000 0.00000000 0.00000000 - C 0.25000000 0.25000000 0.25000000 - &END COORD - &KIND C - BASIS_SET ccGRB-D-q4 - BASIS_SET AUX_FIT admm-dz-q4 - POTENTIAL GTH-PBE - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT diamond - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY + PRINT_LEVEL MEDIUM + PROJECT diamond + RUN_TYPE ENERGY &END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + &DFT + AUTO_BASIS RI_HFX SMALL + BASIS_SET_FILE_NAME BASIS_ccGRB_UZH + BASIS_SET_FILE_NAME BASIS_ADMM_UZH + POTENTIAL_FILE_NAME POTENTIAL + SORT_BASIS EXP + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC PBEX + EXCH_SCALING_MODEL MERLOT + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD + &KPOINTS + SCHEME MONKHORST-PACK 3 3 3 + &END KPOINTS + &MGRID + CUTOFF 200 + REL_CUTOFF 30 + &END MGRID + &PRINT + &DERIVATIVES + &END DERIVATIVES + &END PRINT + &QS + METHOD GPW + PW_GRID_BLOCKED FALSE + &END QS + &SCF + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 3 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + FRACTION 1.0 + &INTERACTION_POTENTIAL + !this is too small for a real calculation. The only requirement is that it is + !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect + !on efficiency, as it greatly increses the number of periodic images to consider + CUTOFF_RADIUS 1.0 + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL + &RI + MEMORY_CUT 2 + NGROUPS 2 + RI_METRIC IDENTITY + &END RI + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + !this is not a realistic cell, but denser systems would be too expensive for a test + ABC 5.0 5.0 5.0 + ALPHA_BETA_GAMMA 60.0 60.0 60.0 + SYMMETRY RHOMBOHEDRAL + &END CELL + &COORD + SCALED + C 0.00000000 0.00000000 0.00000000 + C 0.25000000 0.25000000 0.25000000 + &END COORD + &KIND C + BASIS_SET ccGRB-D-q4 + BASIS_SET AUX_FIT admm-dz-q4 + POTENTIAL GTH-PBE + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-kp-hfx-ri-admm/diamond_admmq.inp b/tests/QS/regtest-kp-hfx-ri-admm/diamond_admmq.inp index 31b8c283ae..2a5a071a8d 100644 --- a/tests/QS/regtest-kp-hfx-ri-admm/diamond_admmq.inp +++ b/tests/QS/regtest-kp-hfx-ri-admm/diamond_admmq.inp @@ -1,83 +1,84 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME BASIS_ccGRB_UZH - BASIS_SET_FILE_NAME BASIS_ADMM_UZH - POTENTIAL_FILE_NAME POTENTIAL - SORT_BASIS EXP - AUTO_BASIS RI_HFX SMALL - &PRINT - &DERIVATIVES - &END - &END - &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_PURIFICATION_METHOD NONE - EXCH_CORRECTION_FUNC PBEX - METHOD CHARGE_CONSTRAINED_PROJECTION - EXCH_SCALING_MODEL NONE - &END - &QS - PW_GRID_BLOCKED FALSE - METHOD GPW - &END - &MGRID - CUTOFF 200 - REL_CUTOFF 30 - &END MGRID - &SCF - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 3 - SCF_GUESS ATOMIC - &END SCF - &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.25 - &END - &END XC_FUNCTIONAL - &HF - FRACTION 0.75 - &RI - RI_METRIC IDENTITY - NGROUPS 2 - MEMORY_CUT 2 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - !this is too small for a real calculation. The only requirement is that it is - !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect - !on efficiency, as it greatly increses the number of periodic images to consider - CUTOFF_RADIUS 1.0 - &END - &END - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 3 3 3 - &END KPOINTS - &END DFT - &SUBSYS - &CELL - !this is not a realistic cell, but denser systems would be too expensive for a test - ABC 5.0 5.0 5.0 - ALPHA_BETA_GAMMA 60.0 60.0 60.0 - SYMMETRY RHOMBOHEDRAL - &END CELL - &TOPOLOGY - &END - &COORD - SCALED - C 0.00000000 0.00000000 0.00000000 - C 0.25000000 0.25000000 0.25000000 - &END COORD - &KIND C - BASIS_SET ccGRB-D-q4 - BASIS_SET AUX_FIT admm-dz-q4 - POTENTIAL GTH-PBE - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT diamond - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY + PRINT_LEVEL MEDIUM + PROJECT diamond + RUN_TYPE ENERGY &END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + &DFT + AUTO_BASIS RI_HFX SMALL + BASIS_SET_FILE_NAME BASIS_ccGRB_UZH + BASIS_SET_FILE_NAME BASIS_ADMM_UZH + POTENTIAL_FILE_NAME POTENTIAL + SORT_BASIS EXP + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC PBEX + EXCH_SCALING_MODEL NONE + METHOD CHARGE_CONSTRAINED_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD + &KPOINTS + SCHEME MONKHORST-PACK 3 3 3 + &END KPOINTS + &MGRID + CUTOFF 200 + REL_CUTOFF 30 + &END MGRID + &PRINT + &DERIVATIVES + &END DERIVATIVES + &END PRINT + &QS + METHOD GPW + PW_GRID_BLOCKED FALSE + &END QS + &SCF + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 3 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + FRACTION 0.75 + &INTERACTION_POTENTIAL + !this is too small for a real calculation. The only requirement is that it is + !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect + !on efficiency, as it greatly increses the number of periodic images to consider + CUTOFF_RADIUS 1.0 + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL + &RI + MEMORY_CUT 2 + NGROUPS 2 + RI_METRIC IDENTITY + &END RI + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_X 0.25 + &END PBE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + !this is not a realistic cell, but denser systems would be too expensive for a test + ABC 5.0 5.0 5.0 + ALPHA_BETA_GAMMA 60.0 60.0 60.0 + SYMMETRY RHOMBOHEDRAL + &END CELL + &COORD + SCALED + C 0.00000000 0.00000000 0.00000000 + C 0.25000000 0.25000000 0.25000000 + &END COORD + &KIND C + BASIS_SET ccGRB-D-q4 + BASIS_SET AUX_FIT admm-dz-q4 + POTENTIAL GTH-PBE + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-kp-hfx-ri-admm/diamond_admms.inp b/tests/QS/regtest-kp-hfx-ri-admm/diamond_admms.inp index 9d8df298b2..4620065d89 100644 --- a/tests/QS/regtest-kp-hfx-ri-admm/diamond_admms.inp +++ b/tests/QS/regtest-kp-hfx-ri-admm/diamond_admms.inp @@ -1,75 +1,76 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME BASIS_pob - POTENTIAL_FILE_NAME POTENTIAL - SORT_BASIS EXP - AUTO_BASIS RI_HFX SMALL - &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_PURIFICATION_METHOD NONE - EXCH_CORRECTION_FUNC PBEX - METHOD CHARGE_CONSTRAINED_PROJECTION - EXCH_SCALING_MODEL MERLOT - &END - LSD - &QS - PW_GRID_BLOCKED FALSE - METHOD GAPW - &END - &MGRID - CUTOFF 200 - REL_CUTOFF 30 - &END MGRID - &SCF - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 3 - SCF_GUESS ATOMIC - &END SCF - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - FRACTION 1.0 - &RI - RI_METRIC IDENTITY - NGROUPS 2 - MEMORY_CUT 2 - &END - &INTERACTION_POTENTIAL - !this is too small for a real calculation. The only requirement is that it is - !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect - !on efficiency, as it greatly increses the number of periodic images to consider - POTENTIAL_TYPE IDENTITY - &END - &END - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 3 3 3 - &END KPOINTS - &END DFT - &SUBSYS - &CELL - !this is not a realistic cell, but denser systems would be too expensive for a test - ABC 6.0 6.0 6.0 - ALPHA_BETA_GAMMA 60.0 60.0 60.0 - SYMMETRY RHOMBOHEDRAL - &END CELL - &TOPOLOGY - &END - &COORD - SCALED - C 0.00000000 0.00000000 0.00000000 - C 0.25000000 0.25000000 0.25000000 - &END COORD - &KIND C - BASIS_SET pob-TZVP - BASIS_SET AUX_FIT pob-DZVP - POTENTIAL ALL - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT diamond - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY + PRINT_LEVEL MEDIUM + PROJECT diamond + RUN_TYPE ENERGY &END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + &DFT + AUTO_BASIS RI_HFX SMALL + BASIS_SET_FILE_NAME BASIS_pob + LSD + POTENTIAL_FILE_NAME POTENTIAL + SORT_BASIS EXP + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC PBEX + EXCH_SCALING_MODEL MERLOT + METHOD CHARGE_CONSTRAINED_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD + &KPOINTS + SCHEME MONKHORST-PACK 3 3 3 + &END KPOINTS + &MGRID + CUTOFF 200 + REL_CUTOFF 30 + &END MGRID + &QS + METHOD GAPW + PW_GRID_BLOCKED FALSE + &END QS + &SCF + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 3 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + FRACTION 1.0 + &INTERACTION_POTENTIAL + !this is too small for a real calculation. The only requirement is that it is + !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect + !on efficiency, as it greatly increses the number of periodic images to consider + POTENTIAL_TYPE IDENTITY + &END INTERACTION_POTENTIAL + &RI + MEMORY_CUT 2 + NGROUPS 2 + RI_METRIC IDENTITY + &END RI + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + !this is not a realistic cell, but denser systems would be too expensive for a test + ABC 6.0 6.0 6.0 + ALPHA_BETA_GAMMA 60.0 60.0 60.0 + SYMMETRY RHOMBOHEDRAL + &END CELL + &COORD + SCALED + C 0.00000000 0.00000000 0.00000000 + C 0.25000000 0.25000000 0.25000000 + &END COORD + &KIND C + BASIS_SET pob-TZVP + BASIS_SET AUX_FIT pob-DZVP + POTENTIAL ALL + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-kp-hfx-ri-admm/hBN_gapw_lsd.inp b/tests/QS/regtest-kp-hfx-ri-admm/hBN_gapw_lsd.inp index 6ee5d75c7b..9c9f9fcc44 100644 --- a/tests/QS/regtest-kp-hfx-ri-admm/hBN_gapw_lsd.inp +++ b/tests/QS/regtest-kp-hfx-ri-admm/hBN_gapw_lsd.inp @@ -1,81 +1,82 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME BASIS_pob - POTENTIAL_FILE_NAME POTENTIAL_UZH - SORT_BASIS EXP - AUTO_BASIS RI_HFX SMALL - LSD - &QS - METHOD GPW - PW_GRID_BLOCKED FALSE - &END - &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_PURIFICATION_METHOD NONE - EXCH_CORRECTION_FUNC PBEX - &END - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END MGRID - &SCF - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 3 - SCF_GUESS ATOMIC - &END SCF - &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.55 - &END - &END XC_FUNCTIONAL - &HF - FRACTION 0.45 - &RI - RI_METRIC IDENTITY - NGROUPS 2 - MEMORY_CUT 2 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - !this is too small for a real calculation. The only requirement is that it is - !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect - !on efficiency, as it greatly increses the number of periodic images to consider - CUTOFF_RADIUS 1.5 - &END - &END - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 3 3 1 - &END KPOINTS - &END DFT - &SUBSYS - &CELL - !note: this is not a realistic cell, but denser cells would be too expensive for a test - ABC 5.5 5.5 15.0 - ALPHA_BETA_GAMMA 90.0 90.0 120.0 - &END CELL - &TOPOLOGY - &END - &COORD - SCALED - B 0.3333333 0.6666667 0.0 - N 0.6666667 0.3333333 0.0 - &END COORD - &KIND B - BASIS_SET pob-TZVP - BASIS_SET AUX_FIT pob-DZVP - POTENTIAL GTH-PBE0-q3 - &END KIND - &KIND N - BASIS_SET pob-TZVP - BASIS_SET AUX_FIT pob-DZVP - POTENTIAL GTH-PBE0-q5 - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT hBN_gpw_pbe0 - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY + PRINT_LEVEL MEDIUM + PROJECT hBN_gpw_pbe0 + RUN_TYPE ENERGY &END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + &DFT + AUTO_BASIS RI_HFX SMALL + BASIS_SET_FILE_NAME BASIS_pob + LSD + POTENTIAL_FILE_NAME POTENTIAL_UZH + SORT_BASIS EXP + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC PBEX + &END AUXILIARY_DENSITY_MATRIX_METHOD + &KPOINTS + SCHEME MONKHORST-PACK 3 3 1 + &END KPOINTS + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &QS + METHOD GPW + PW_GRID_BLOCKED FALSE + &END QS + &SCF + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 3 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + FRACTION 0.45 + &INTERACTION_POTENTIAL + !this is too small for a real calculation. The only requirement is that it is + !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect + !on efficiency, as it greatly increses the number of periodic images to consider + CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL + &RI + MEMORY_CUT 2 + NGROUPS 2 + RI_METRIC IDENTITY + &END RI + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_X 0.55 + &END PBE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + !note: this is not a realistic cell, but denser cells would be too expensive for a test + ABC 5.5 5.5 15.0 + ALPHA_BETA_GAMMA 90.0 90.0 120.0 + &END CELL + &COORD + SCALED + B 0.3333333 0.6666667 0.0 + N 0.6666667 0.3333333 0.0 + &END COORD + &KIND B + BASIS_SET pob-TZVP + BASIS_SET AUX_FIT pob-DZVP + POTENTIAL GTH-PBE0-q3 + &END KIND + &KIND N + BASIS_SET pob-TZVP + BASIS_SET AUX_FIT pob-DZVP + POTENTIAL GTH-PBE0-q5 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-kp-hfx-ri-admm/hBN_gpw_pbe0.inp b/tests/QS/regtest-kp-hfx-ri-admm/hBN_gpw_pbe0.inp index dde380cb9d..f98a1f0e25 100644 --- a/tests/QS/regtest-kp-hfx-ri-admm/hBN_gpw_pbe0.inp +++ b/tests/QS/regtest-kp-hfx-ri-admm/hBN_gpw_pbe0.inp @@ -1,81 +1,82 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME BASIS_ccGRB_UZH - BASIS_SET_FILE_NAME BASIS_ADMM_UZH - POTENTIAL_FILE_NAME POTENTIAL_UZH - SORT_BASIS EXP - AUTO_BASIS RI_HFX SMALL - &QS - METHOD GPW - PW_GRID_BLOCKED FALSE - &END - &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_PURIFICATION_METHOD NONE - EXCH_CORRECTION_FUNC PBEX - &END - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END MGRID - &SCF - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 3 - SCF_GUESS ATOMIC - &END SCF - &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - &END - &END XC_FUNCTIONAL - &HF - FRACTION 0.25 - &RI - RI_METRIC IDENTITY - NGROUPS 2 - MEMORY_CUT 2 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - !this is too small for a real calculation. The only requirement is that it is - !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect - !on efficiency, as it greatly increses the number of periodic images to consider - CUTOFF_RADIUS 0.5 - &END - &END - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 3 3 1 - &END KPOINTS - &END DFT - &SUBSYS - &CELL - !note: this is not a realistic cell, but denser cells would be too expensive for a test - ABC 6.5 6.5 15.0 - ALPHA_BETA_GAMMA 90.0 90.0 120.0 - &END CELL - &TOPOLOGY - &END - &COORD - SCALED - B 0.3333333 0.6666667 0.0 - N 0.6666667 0.3333333 0.0 - &END COORD - &KIND B - BASIS_SET ccGRB-D-q3 - BASIS_SET AUX_FIT admm-dz-q3 - POTENTIAL GTH-PBE0-q3 - &END KIND - &KIND N - BASIS_SET ccGRB-D-q5 - BASIS_SET AUX_FIT admm-dz-q5 - POTENTIAL GTH-PBE0-q5 - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT hBN_gpw_pbe0 - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY + PRINT_LEVEL MEDIUM + PROJECT hBN_gpw_pbe0 + RUN_TYPE ENERGY &END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + &DFT + AUTO_BASIS RI_HFX SMALL + BASIS_SET_FILE_NAME BASIS_ccGRB_UZH + BASIS_SET_FILE_NAME BASIS_ADMM_UZH + POTENTIAL_FILE_NAME POTENTIAL_UZH + SORT_BASIS EXP + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC PBEX + &END AUXILIARY_DENSITY_MATRIX_METHOD + &KPOINTS + SCHEME MONKHORST-PACK 3 3 1 + &END KPOINTS + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &QS + METHOD GPW + PW_GRID_BLOCKED FALSE + &END QS + &SCF + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 3 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + !this is too small for a real calculation. The only requirement is that it is + !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect + !on efficiency, as it greatly increses the number of periodic images to consider + CUTOFF_RADIUS 0.5 + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL + &RI + MEMORY_CUT 2 + NGROUPS 2 + RI_METRIC IDENTITY + &END RI + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + !note: this is not a realistic cell, but denser cells would be too expensive for a test + ABC 6.5 6.5 15.0 + ALPHA_BETA_GAMMA 90.0 90.0 120.0 + &END CELL + &COORD + SCALED + B 0.3333333 0.6666667 0.0 + N 0.6666667 0.3333333 0.0 + &END COORD + &KIND B + BASIS_SET ccGRB-D-q3 + BASIS_SET AUX_FIT admm-dz-q3 + POTENTIAL GTH-PBE0-q3 + &END KIND + &KIND N + BASIS_SET ccGRB-D-q5 + BASIS_SET AUX_FIT admm-dz-q5 + POTENTIAL GTH-PBE0-q5 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-kp-hfx-ri/diamond_gapw_tc.inp b/tests/QS/regtest-kp-hfx-ri/diamond_gapw_tc.inp index 7dd1d0df72..8918e65a81 100644 --- a/tests/QS/regtest-kp-hfx-ri/diamond_gapw_tc.inp +++ b/tests/QS/regtest-kp-hfx-ri/diamond_gapw_tc.inp @@ -1,72 +1,73 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME BASIS_pob - POTENTIAL_FILE_NAME POTENTIAL - AUTO_BASIS RI_HFX SMALL - SORT_BASIS EXP - &QS - METHOD GAPW - PW_GRID_BLOCKED FALSE - &END - &MGRID - CUTOFF 120 - REL_CUTOFF 30 - &END MGRID - &SCF - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 2 - SCF_GUESS ATOMIC - &END SCF - &XC - &XC_FUNCTIONAL - &HYB_GGA_XC_B3LYP - &END HYB_GGA_XC_B3LYP - &END XC_FUNCTIONAL - &HF - FRACTION 0.2 - &RI - RI_METRIC TRUNCATED - CUTOFF_RADIUS 1.5 - NGROUPS 2 - MEMORY_CUT 2 - EPS_FILTER 1.0E-10 - USE_DELTA_P FALSE - &END - &INTERACTION_POTENTIAL - !this is too small for a real calculation. The only requirement is that it is - !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect - !on efficiency, as it greatly increses the number of periodic images to consider - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 1.5 - &END - &END - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 2 2 2 - &END KPOINTS - &END DFT - &SUBSYS - &CELL - !this is not a realistic cell, but denser systems would be too expensive for a test - ABC 7.5 7.5 7.5 - ALPHA_BETA_GAMMA 60.0 60.0 60.0 - &END CELL - &TOPOLOGY - &END - &COORD - SCALED - C 0.00000000 0.00000000 0.00000000 - C 0.25000000 0.25000000 0.25000000 - &END COORD - &KIND C - BASIS_SET pob-DZVP-rev2 - POTENTIAL ALL - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT diamond_gapw_tc - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY + PRINT_LEVEL MEDIUM + PROJECT diamond_gapw_tc + RUN_TYPE ENERGY &END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + &DFT + AUTO_BASIS RI_HFX SMALL + BASIS_SET_FILE_NAME BASIS_pob + POTENTIAL_FILE_NAME POTENTIAL + SORT_BASIS EXP + &KPOINTS + SCHEME MONKHORST-PACK 2 2 2 + &END KPOINTS + &MGRID + CUTOFF 120 + REL_CUTOFF 30 + &END MGRID + &QS + METHOD GAPW + PW_GRID_BLOCKED FALSE + &END QS + &SCF + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 2 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + FRACTION 0.2 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 1.5 + !this is too small for a real calculation. The only requirement is that it is + !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect + !on efficiency, as it greatly increses the number of periodic images to consider + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL + &RI + CUTOFF_RADIUS 1.5 + EPS_FILTER 1.0E-10 + MEMORY_CUT 2 + NGROUPS 2 + RI_METRIC TRUNCATED + USE_DELTA_P FALSE + &END RI + &END HF + &XC_FUNCTIONAL + &HYB_GGA_XC_B3LYP + &END HYB_GGA_XC_B3LYP + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + !this is not a realistic cell, but denser systems would be too expensive for a test + ABC 7.5 7.5 7.5 + ALPHA_BETA_GAMMA 60.0 60.0 60.0 + &END CELL + &COORD + SCALED + C 0.00000000 0.00000000 0.00000000 + C 0.25000000 0.25000000 0.25000000 + &END COORD + &KIND C + BASIS_SET pob-DZVP-rev2 + POTENTIAL ALL + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-kp-hfx-ri/diamond_gpw_extRI.inp b/tests/QS/regtest-kp-hfx-ri/diamond_gpw_extRI.inp index e04d33e08f..5ad2aff0ba 100644 --- a/tests/QS/regtest-kp-hfx-ri/diamond_gpw_extRI.inp +++ b/tests/QS/regtest-kp-hfx-ri/diamond_gpw_extRI.inp @@ -1,66 +1,67 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME POTENTIAL - SORT_BASIS EXP - &QS - METHOD GPW - PW_GRID_BLOCKED FALSE - &END - &MGRID - CUTOFF 120 - REL_CUTOFF 30 - &END MGRID - &SCF - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 2 - SCF_GUESS ATOMIC - &END SCF - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - &RI - RI_METRIC IDENTITY - NGROUPS 2 - MEMORY_CUT 2 - EPS_FILTER 1.0E-10 - &END - &INTERACTION_POTENTIAL - !this is too small for a real calculation. The only requirement is that it is - !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect - !on efficiency, as it greatly increses the number of periodic images to consider - POTENTIAL_TYPE IDENTITY - &END - &END - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 2 2 2 - &END KPOINTS - &END DFT - &SUBSYS - &CELL - !this is not a realistic cell, but denser systems would be too expensive for a test - ABC 7.5 7.5 7.5 - ALPHA_BETA_GAMMA 60.0 60.0 60.0 - &END CELL - &TOPOLOGY - &END - &COORD - SCALED - C 0.00000000 0.00000000 0.00000000 - C 0.25000000 0.25000000 0.25000000 - &END COORD - &KIND C - BASIS_SET cc-DZ - BASIS_SET RI_HFX RI_DZ - POTENTIAL GTH-HF - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT diamond_gpw_extRI - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY + PRINT_LEVEL MEDIUM + PROJECT diamond_gpw_extRI + RUN_TYPE ENERGY &END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ + POTENTIAL_FILE_NAME POTENTIAL + SORT_BASIS EXP + &KPOINTS + SCHEME MONKHORST-PACK 2 2 2 + &END KPOINTS + &MGRID + CUTOFF 120 + REL_CUTOFF 30 + &END MGRID + &QS + METHOD GPW + PW_GRID_BLOCKED FALSE + &END QS + &SCF + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 2 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + &INTERACTION_POTENTIAL + !this is too small for a real calculation. The only requirement is that it is + !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect + !on efficiency, as it greatly increses the number of periodic images to consider + POTENTIAL_TYPE IDENTITY + &END INTERACTION_POTENTIAL + &RI + EPS_FILTER 1.0E-10 + MEMORY_CUT 2 + NGROUPS 2 + RI_METRIC IDENTITY + &END RI + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + !this is not a realistic cell, but denser systems would be too expensive for a test + ABC 7.5 7.5 7.5 + ALPHA_BETA_GAMMA 60.0 60.0 60.0 + &END CELL + &COORD + SCALED + C 0.00000000 0.00000000 0.00000000 + C 0.25000000 0.25000000 0.25000000 + &END COORD + &KIND C + BASIS_SET cc-DZ + BASIS_SET RI_HFX RI_DZ + POTENTIAL GTH-HF + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-kp-hfx-ri/hBN_gapw_ovlp.inp b/tests/QS/regtest-kp-hfx-ri/hBN_gapw_ovlp.inp index ee3d9ce0fb..1d7dcf4c88 100644 --- a/tests/QS/regtest-kp-hfx-ri/hBN_gapw_ovlp.inp +++ b/tests/QS/regtest-kp-hfx-ri/hBN_gapw_ovlp.inp @@ -1,71 +1,72 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME BASIS_pob - POTENTIAL_FILE_NAME POTENTIAL - SORT_BASIS EXP - AUTO_BASIS RI_HFX SMALL - LSD - &QS - METHOD GAPW - PW_GRID_BLOCKED FALSE - &END - &MGRID - CUTOFF 120 - REL_CUTOFF 30 - &END MGRID - &SCF - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 2 - SCF_GUESS ATOMIC - &END SCF - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - &RI - RI_METRIC IDENTITY - NGROUPS 2 - EPS_FILTER 1.0E-10 - MEMORY_CUT 2 - &END - &INTERACTION_POTENTIAL - !this is too small for a real calculation. The only requirement is that it is - !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect - !on efficiency, as it greatly increses the number of periodic images to consider - POTENTIAL_TYPE IDENTITY - &END - &END - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 2 2 1 - &END KPOINTS - &END DFT - &SUBSYS - &CELL - !note: this is not a realistic cell, but denser cells would be too expensive for a test - ABC 5.0 5.0 15.0 - ALPHA_BETA_GAMMA 90.0 90.0 120.0 - &END CELL - &TOPOLOGY - &END - &COORD - SCALED - B 0.3333333 0.6666667 0.0 - N 0.6666667 0.3333333 0.0 - &END COORD - &KIND B - BASIS_SET pob-DZVP-rev2 - POTENTIAL ALL - &END KIND - &KIND N - BASIS_SET pob-DZVP-rev2 - POTENTIAL ALL - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT hBN_gapw_ovlp - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY + PRINT_LEVEL MEDIUM + PROJECT hBN_gapw_ovlp + RUN_TYPE ENERGY &END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + &DFT + AUTO_BASIS RI_HFX SMALL + BASIS_SET_FILE_NAME BASIS_pob + LSD + POTENTIAL_FILE_NAME POTENTIAL + SORT_BASIS EXP + &KPOINTS + SCHEME MONKHORST-PACK 2 2 1 + &END KPOINTS + &MGRID + CUTOFF 120 + REL_CUTOFF 30 + &END MGRID + &QS + METHOD GAPW + PW_GRID_BLOCKED FALSE + &END QS + &SCF + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 2 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + &INTERACTION_POTENTIAL + !this is too small for a real calculation. The only requirement is that it is + !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect + !on efficiency, as it greatly increses the number of periodic images to consider + POTENTIAL_TYPE IDENTITY + &END INTERACTION_POTENTIAL + &RI + EPS_FILTER 1.0E-10 + MEMORY_CUT 2 + NGROUPS 2 + RI_METRIC IDENTITY + &END RI + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + !note: this is not a realistic cell, but denser cells would be too expensive for a test + ABC 5.0 5.0 15.0 + ALPHA_BETA_GAMMA 90.0 90.0 120.0 + &END CELL + &COORD + SCALED + B 0.3333333 0.6666667 0.0 + N 0.6666667 0.3333333 0.0 + &END COORD + &KIND B + BASIS_SET pob-DZVP-rev2 + POTENTIAL ALL + &END KIND + &KIND N + BASIS_SET pob-DZVP-rev2 + POTENTIAL ALL + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-kp-hfx-ri/hBN_gapw_tc.inp b/tests/QS/regtest-kp-hfx-ri/hBN_gapw_tc.inp index 6eb647358d..f9e223cd9b 100644 --- a/tests/QS/regtest-kp-hfx-ri/hBN_gapw_tc.inp +++ b/tests/QS/regtest-kp-hfx-ri/hBN_gapw_tc.inp @@ -1,71 +1,72 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME BASIS_pob - POTENTIAL_FILE_NAME POTENTIAL - SORT_BASIS EXP - AUTO_BASIS RI_HFX SMALL - &QS - METHOD GAPW - PW_GRID_BLOCKED FALSE - &END - &MGRID - CUTOFF 120 - REL_CUTOFF 30 - &END MGRID - &SCF - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 2 - SCF_GUESS ATOMIC - &END SCF - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - &RI - RI_METRIC IDENTITY - NGROUPS 2 - EPS_FILTER 1.0E-10 - MEMORY_CUT 2 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - !this is too small for a real calculation. The only requirement is that it is - !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect - !on efficiency, as it greatly increses the number of periodic images to consider - CUTOFF_RADIUS 1.0 - &END - &END - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 2 2 1 - &END KPOINTS - &END DFT - &SUBSYS - &CELL - !note: this is not a realistic cell, but denser cells would be too expensive for a test - ABC 5.0 5.0 15.0 - ALPHA_BETA_GAMMA 90.0 90.0 120.0 - &END CELL - &TOPOLOGY - &END - &COORD - SCALED - B 0.3333333 0.6666667 0.0 - N 0.6666667 0.3333333 0.0 - &END COORD - &KIND B - BASIS_SET pob-DZVP-rev2 - POTENTIAL ALL - &END KIND - &KIND N - BASIS_SET pob-DZVP-rev2 - POTENTIAL ALL - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT hBN_gapw_tc - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY + PRINT_LEVEL MEDIUM + PROJECT hBN_gapw_tc + RUN_TYPE ENERGY &END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + &DFT + AUTO_BASIS RI_HFX SMALL + BASIS_SET_FILE_NAME BASIS_pob + POTENTIAL_FILE_NAME POTENTIAL + SORT_BASIS EXP + &KPOINTS + SCHEME MONKHORST-PACK 2 2 1 + &END KPOINTS + &MGRID + CUTOFF 120 + REL_CUTOFF 30 + &END MGRID + &QS + METHOD GAPW + PW_GRID_BLOCKED FALSE + &END QS + &SCF + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 2 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + &INTERACTION_POTENTIAL + !this is too small for a real calculation. The only requirement is that it is + !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect + !on efficiency, as it greatly increses the number of periodic images to consider + CUTOFF_RADIUS 1.0 + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL + &RI + EPS_FILTER 1.0E-10 + MEMORY_CUT 2 + NGROUPS 2 + RI_METRIC IDENTITY + &END RI + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + !note: this is not a realistic cell, but denser cells would be too expensive for a test + ABC 5.0 5.0 15.0 + ALPHA_BETA_GAMMA 90.0 90.0 120.0 + &END CELL + &COORD + SCALED + B 0.3333333 0.6666667 0.0 + N 0.6666667 0.3333333 0.0 + &END COORD + &KIND B + BASIS_SET pob-DZVP-rev2 + POTENTIAL ALL + &END KIND + &KIND N + BASIS_SET pob-DZVP-rev2 + POTENTIAL ALL + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-kp-hfx-ri/hBN_gpw_pbe0.inp b/tests/QS/regtest-kp-hfx-ri/hBN_gpw_pbe0.inp index bb4698ab05..6fd3f01b20 100644 --- a/tests/QS/regtest-kp-hfx-ri/hBN_gpw_pbe0.inp +++ b/tests/QS/regtest-kp-hfx-ri/hBN_gpw_pbe0.inp @@ -1,74 +1,75 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME BASIS_ccGRB_UZH - POTENTIAL_FILE_NAME POTENTIAL_UZH - SORT_BASIS EXP - AUTO_BASIS RI_HFX SMALL - &QS - METHOD GPW - PW_GRID_BLOCKED FALSE - &END - &MGRID - CUTOFF 120 - REL_CUTOFF 30 - &END MGRID - &SCF - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 2 - SCF_GUESS ATOMIC - &END SCF - &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - &END - &END XC_FUNCTIONAL - &HF - FRACTION 0.25 - &RI - RI_METRIC IDENTITY - NGROUPS 2 - EPS_FILTER 1.0E-10 - MEMORY_CUT 2 - &END - &INTERACTION_POTENTIAL - !this is too small for a real calculation. The only requirement is that it is - !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect - !on efficiency, as it greatly increses the number of periodic images to consider - POTENTIAL_TYPE IDENTITY - &END - &END - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 2 2 1 - &END KPOINTS - &END DFT - &SUBSYS - &CELL - !note: this is not a realistic cell, but denser cells would be too expensive for a test - ABC 6.5 6.5 15.0 - ALPHA_BETA_GAMMA 90.0 90.0 120.0 - &END CELL - &TOPOLOGY - &END - &COORD - SCALED - B 0.3333333 0.6666667 0.0 - N 0.6666667 0.3333333 0.0 - &END COORD - &KIND B - BASIS_SET ccGRB-D-q3 - POTENTIAL GTH-PBE0-q3 - &END KIND - &KIND N - BASIS_SET ccGRB-D-q5 - POTENTIAL GTH-PBE0-q5 - &END KIND - &END SUBSYS -&END FORCE_EVAL &GLOBAL - PROJECT hBN_gpw_pbe0 - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY + PRINT_LEVEL MEDIUM + PROJECT hBN_gpw_pbe0 + RUN_TYPE ENERGY &END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + &DFT + AUTO_BASIS RI_HFX SMALL + BASIS_SET_FILE_NAME BASIS_ccGRB_UZH + POTENTIAL_FILE_NAME POTENTIAL_UZH + SORT_BASIS EXP + &KPOINTS + SCHEME MONKHORST-PACK 2 2 1 + &END KPOINTS + &MGRID + CUTOFF 120 + REL_CUTOFF 30 + &END MGRID + &QS + METHOD GPW + PW_GRID_BLOCKED FALSE + &END QS + &SCF + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 2 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + !this is too small for a real calculation. The only requirement is that it is + !smaller than N_kp * L/2 in each direction. Potential range has a drastic effect + !on efficiency, as it greatly increses the number of periodic images to consider + POTENTIAL_TYPE IDENTITY + &END INTERACTION_POTENTIAL + &RI + EPS_FILTER 1.0E-10 + MEMORY_CUT 2 + NGROUPS 2 + RI_METRIC IDENTITY + &END RI + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + !note: this is not a realistic cell, but denser cells would be too expensive for a test + ABC 6.5 6.5 15.0 + ALPHA_BETA_GAMMA 90.0 90.0 120.0 + &END CELL + &COORD + SCALED + B 0.3333333 0.6666667 0.0 + N 0.6666667 0.3333333 0.0 + &END COORD + &KIND B + BASIS_SET ccGRB-D-q3 + POTENTIAL GTH-PBE0-q3 + &END KIND + &KIND N + BASIS_SET ccGRB-D-q5 + POTENTIAL GTH-PBE0-q5 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc.inp b/tests/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc.inp index 6df25e0792..bfdac59c5b 100644 --- a/tests/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc.inp +++ b/tests/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc.inp @@ -1,3 +1,9 @@ +&GLOBAL + # TRACE + PRINT_LEVEL MEDIUM + PROJECT H2O-hybrid-b3lyp_libxc +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -7,34 +13,34 @@ CUTOFF 250 REL_CUTOFF 50 &END MGRID - &QS - METHOD GAPW - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + METHOD GAPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 2 SCF_GUESS ATOMIC &END SCF -#This is B3LYP using VWN3 + #This is B3LYP using VWN3 &XC + &HF + FRACTION 0.20 + &MEMORY + MAX_MEMORY 5 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-10 + &END SCREENING + &END HF &XC_FUNCTIONAL &HYB_GGA_XC_B3LYP &END HYB_GGA_XC_B3LYP &END XC_FUNCTIONAL - &HF - &SCREENING - EPS_SCHWARZ 1.0E-10 - &END - &MEMORY - MAX_MEMORY 5 - &END - FRACTION 0.20 - &END &END XC &END DFT &SUBSYS @@ -43,9 +49,9 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET 6-31Gxx @@ -57,8 +63,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-hybrid-b3lyp_libxc -# TRACE - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc_uks.inp b/tests/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc_uks.inp index 186f80be32..8da8cc4f2e 100644 --- a/tests/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc_uks.inp +++ b/tests/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc_uks.inp @@ -1,3 +1,9 @@ +&GLOBAL + # TRACE + PRINT_LEVEL MEDIUM + PROJECT H2O-hybrid-b3lyp_libxc_uks +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -8,34 +14,34 @@ CUTOFF 250 REL_CUTOFF 50 &END MGRID - &QS - METHOD GAPW - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + METHOD GAPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 2 SCF_GUESS ATOMIC &END SCF -#This is B3LYP using VWN3 + #This is B3LYP using VWN3 &XC + &HF + FRACTION 0.20 + &MEMORY + MAX_MEMORY 5 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-10 + &END SCREENING + &END HF &XC_FUNCTIONAL &HYB_GGA_XC_B3LYP &END HYB_GGA_XC_B3LYP &END XC_FUNCTIONAL - &HF - &SCREENING - EPS_SCHWARZ 1.0E-10 - &END - &MEMORY - MAX_MEMORY 5 - &END - FRACTION 0.20 - &END &END XC &END DFT &SUBSYS @@ -44,9 +50,9 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET 6-31Gxx @@ -58,8 +64,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-hybrid-b3lyp_libxc_uks -# TRACE - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-libxc/H2O-hybrid-cam-lda0.inp b/tests/QS/regtest-libxc/H2O-hybrid-cam-lda0.inp index b34cfc54fd..1ebb9320aa 100644 --- a/tests/QS/regtest-libxc/H2O-hybrid-cam-lda0.inp +++ b/tests/QS/regtest-libxc/H2O-hybrid-cam-lda0.inp @@ -1,3 +1,9 @@ +&GLOBAL + # TRACE + PRINT_LEVEL MEDIUM + PROJECT H2O-hybrid-cam-lda0 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -7,13 +13,13 @@ CUTOFF 250 REL_CUTOFF 50 &END MGRID - &QS - METHOD GAPW - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + METHOD GAPW + &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE @@ -24,25 +30,25 @@ DENSITY_CUTOFF 1.0e-9 DENSITY_SMOOTH_CUTOFF_RANGE 0 FUNCTIONAL_ROUTINE DEFAULT + &HF + FRACTION 1.0 + &INTERACTION_POTENTIAL + OMEGA 0.333333333333 + POTENTIAL_TYPE MIX_CL + SCALE_COULOMB 0.25 + SCALE_LONGRANGE 0.5 + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 5 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-10 + &END SCREENING + &END HF &XC_FUNCTIONAL &HYB_LDA_XC_CAM_LDA0 &END HYB_LDA_XC_CAM_LDA0 &END XC_FUNCTIONAL - &HF - &SCREENING - EPS_SCHWARZ 1.0E-10 - &END - &INTERACTION_POTENTIAL - OMEGA 0.333333333333 - POTENTIAL_TYPE MIX_CL - SCALE_LONGRANGE 0.5 - SCALE_COULOMB 0.25 - &END INTERACTION_POTENTIAL - &MEMORY - MAX_MEMORY 5 - &END - FRACTION 1.0 - &END &END XC &END DFT &SUBSYS @@ -51,9 +57,9 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET 6-31Gxx @@ -65,8 +71,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-hybrid-cam-lda0 -# TRACE - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-libxc/H2O-hybrid-wb97mv-libxc.inp b/tests/QS/regtest-libxc/H2O-hybrid-wb97mv-libxc.inp index ae023444ae..7c759c4a81 100644 --- a/tests/QS/regtest-libxc/H2O-hybrid-wb97mv-libxc.inp +++ b/tests/QS/regtest-libxc/H2O-hybrid-wb97mv-libxc.inp @@ -1,3 +1,9 @@ +&GLOBAL + # TRACE + PRINT_LEVEL MEDIUM + PROJECT H2O-hybrid-wb97mv_libxc +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -7,48 +13,48 @@ CUTOFF 200 REL_CUTOFF 50 &END MGRID - &QS - METHOD GAPW - &END QS &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON + &QS + METHOD GAPW + &END QS &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC + &HF + FRACTION 1.000 + &INTERACTION_POTENTIAL + OMEGA 0.30 + POTENTIAL_TYPE MIX_CL + SCALE_COULOMB 0.15 + SCALE_LONGRANGE 0.85 + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 10 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-6 + &END SCREENING + &END HF + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL NON_LOCAL + &NON_LOCAL + CUTOFF 30 + KERNEL_FILE_NAME rVV10_kernel_table.dat + PARAMETERS 6.0 0.01 + TYPE RVV10 + VERBOSE_OUTPUT + &END NON_LOCAL + &END VDW_POTENTIAL &XC_FUNCTIONAL &HYB_MGGA_XC_WB97M_V &END HYB_MGGA_XC_WB97M_V &END XC_FUNCTIONAL - &HF - FRACTION 1.000 - &SCREENING - EPS_SCHWARZ 1.0E-6 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE MIX_CL - SCALE_COULOMB 0.15 - SCALE_LONGRANGE 0.85 - OMEGA 0.30 - &END - &MEMORY - MAX_MEMORY 10 - &END - &END - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL NON_LOCAL - &NON_LOCAL - TYPE RVV10 - PARAMETERS 6.0 0.01 - VERBOSE_OUTPUT - KERNEL_FILE_NAME rVV10_kernel_table.dat - CUTOFF 30 - &END NON_LOCAL - &END vdW_POTENTIAL &END XC &END DFT &SUBSYS @@ -57,9 +63,9 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET 6-31Gxx @@ -71,8 +77,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-hybrid-wb97mv_libxc -# TRACE - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-libxc/H2O-hybrid-wb97x2lp-libxc.inp b/tests/QS/regtest-libxc/H2O-hybrid-wb97x2lp-libxc.inp index fbe693cc00..f5d3ff3f86 100644 --- a/tests/QS/regtest-libxc/H2O-hybrid-wb97x2lp-libxc.inp +++ b/tests/QS/regtest-libxc/H2O-hybrid-wb97x2lp-libxc.inp @@ -17,13 +17,13 @@ &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF - @XCTYPE WB97X_2LP +@XCTYPE WB97X_2LP &END DFT &SUBSYS &CELL @@ -31,25 +31,26 @@ PERIODIC XYZ &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 &END KIND &END SUBSYS &END FORCE_EVAL + &GLOBAL + # TRACE + PRINT_LEVEL MEDIUM PROJECT H2O-hybrid-wb97x2lp_libxc RUN_TYPE ENERGY -# TRACE - PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-libxc/H2O-hybrid-wb97x2tqz-libxc.inp b/tests/QS/regtest-libxc/H2O-hybrid-wb97x2tqz-libxc.inp index 54c2685ea2..105e448ad9 100644 --- a/tests/QS/regtest-libxc/H2O-hybrid-wb97x2tqz-libxc.inp +++ b/tests/QS/regtest-libxc/H2O-hybrid-wb97x2tqz-libxc.inp @@ -17,13 +17,13 @@ &POISSON PERIODIC NONE PSOLVER MT - &END + &END POISSON &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF - @XCTYPE WB97X_2TQZ +@XCTYPE WB97X_2TQZ &END DFT &SUBSYS &CELL @@ -31,25 +31,26 @@ PERIODIC XYZ &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 &END KIND &END SUBSYS &END FORCE_EVAL + &GLOBAL + # TRACE + PRINT_LEVEL MEDIUM PROJECT H2O-hybrid-wb97x2tqz_libxc RUN_TYPE ENERGY -# TRACE - PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-libxc/H2O-tpss_lsd.inp b/tests/QS/regtest-libxc/H2O-tpss_lsd.inp index c995d057fd..d0256b0b61 100644 --- a/tests/QS/regtest-libxc/H2O-tpss_lsd.inp +++ b/tests/QS/regtest-libxc/H2O-tpss_lsd.inp @@ -1,10 +1,16 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-tpss_new + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - LSD CHARGE +1 + LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 NGRIDS 4 @@ -17,10 +23,10 @@ DENSITY_SMOOTH_CUTOFF_RANGE 0 FUNCTIONAL_ROUTINE DEFAULT &XC_FUNCTIONAL - &MGGA_X_TPSS - &END MGGA_X_TPSS &MGGA_C_TPSS &END MGGA_C_TPSS + &MGGA_X_TPSS + &END MGGA_X_TPSS &END XC_FUNCTIONAL &XC_GRID XC_DERIV NN50_SMOOTH @@ -33,12 +39,12 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 2.000000 1.934413 - H 0.000000 1.242864 2.520545 - H 0.000000 2.757136 2.520545 - O 2.500000 2.000000 1.934413 - H 2.500000 1.242864 2.520545 - H 2.500000 2.757136 2.520545 + O 0.000000 2.000000 1.934413 + H 0.000000 1.242864 2.520545 + H 0.000000 2.757136 2.520545 + O 2.500000 2.000000 1.934413 + H 2.500000 1.242864 2.520545 + H 2.500000 2.757136 2.520545 &END COORD &KIND H BASIS_SET DZVP-GTH @@ -50,8 +56,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-tpss_new - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-libxc/H2O-tpssx_libxc.inp b/tests/QS/regtest-libxc/H2O-tpssx_libxc.inp index a4db69c9b1..bada7a272e 100644 --- a/tests/QS/regtest-libxc/H2O-tpssx_libxc.inp +++ b/tests/QS/regtest-libxc/H2O-tpssx_libxc.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-tpssx_libxc + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -29,12 +35,12 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 2.000000 1.934413 - H 0.000000 1.242864 2.520545 - H 0.000000 2.757136 2.520545 - O 2.500000 2.000000 1.934413 - H 2.500000 1.242864 2.520545 - H 2.500000 2.757136 2.520545 + O 0.000000 2.000000 1.934413 + H 0.000000 1.242864 2.520545 + H 0.000000 2.757136 2.520545 + O 2.500000 2.000000 1.934413 + H 2.500000 1.242864 2.520545 + H 2.500000 2.757136 2.520545 &END COORD &KIND H BASIS_SET DZVP-GTH @@ -46,8 +52,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-tpssx_libxc - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-libxc/H2O_lda_libxc_tddfpt-s.inp b/tests/QS/regtest-libxc/H2O_lda_libxc_tddfpt-s.inp index 277417042b..1397e39d28 100644 --- a/tests/QS/regtest-libxc/H2O_lda_libxc_tddfpt-s.inp +++ b/tests/QS/regtest-libxc/H2O_lda_libxc_tddfpt-s.inp @@ -1,13 +1,14 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT H2O_lda_libxc_tddfpt-s RUN_TYPE ELECTRONIC_SPECTRA - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - EXCITATIONS tddfpt BASIS_SET_FILE_NAME BASIS_SET + EXCITATIONS tddfpt POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 @@ -24,26 +25,26 @@ METHOD DAVIDSON NEV 3 REORTHO 2 - RES_ETYPE SINGLETS RESTARTS 2 + RES_ETYPE SINGLETS &XC &XC_FUNCTIONAL - &LDA_X - &END LDA_X &LDA_C_VWN &END LDA_C_VWN + &LDA_X + &END LDA_X &END XC_FUNCTIONAL &XC_GRID - XC_DERIV SPLINE2_SMOOTH + XC_DERIV SPLINE2_SMOOTH &END XC_GRID &END XC &END TDDFPT &XC &XC_FUNCTIONAL - &LDA_X - &END LDA_X &LDA_C_VWN &END LDA_C_VWN + &LDA_X + &END LDA_X &END XC_FUNCTIONAL &END XC &END DFT @@ -52,9 +53,9 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-GTH-PADE diff --git a/tests/QS/regtest-libxc/H2O_lda_libxc_tddfpt-t_uks.inp b/tests/QS/regtest-libxc/H2O_lda_libxc_tddfpt-t_uks.inp index 39c73bd5ba..c9805400bf 100644 --- a/tests/QS/regtest-libxc/H2O_lda_libxc_tddfpt-t_uks.inp +++ b/tests/QS/regtest-libxc/H2O_lda_libxc_tddfpt-t_uks.inp @@ -1,13 +1,14 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT H2O_lda_libxc_tddfpt-t_uks RUN_TYPE ELECTRONIC_SPECTRA - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - EXCITATIONS tddfpt BASIS_SET_FILE_NAME BASIS_SET + EXCITATIONS tddfpt POTENTIAL_FILE_NAME POTENTIAL UKS &MGRID @@ -25,26 +26,26 @@ METHOD DAVIDSON NEV 3 REORTHO 2 - RES_ETYPE TRIPLETS RESTARTS 2 + RES_ETYPE TRIPLETS &XC &XC_FUNCTIONAL - &LDA_X - &END LDA_X &LDA_C_VWN &END LDA_C_VWN + &LDA_X + &END LDA_X &END XC_FUNCTIONAL &XC_GRID - XC_DERIV SPLINE2_SMOOTH + XC_DERIV SPLINE2_SMOOTH &END XC_GRID &END XC &END TDDFPT &XC &XC_FUNCTIONAL - &LDA_X - &END LDA_X &LDA_C_VWN &END LDA_C_VWN + &LDA_X + &END LDA_X &END XC_FUNCTIONAL &END XC &END DFT @@ -53,9 +54,9 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-GTH-PADE diff --git a/tests/QS/regtest-libxc/H2O_pbe_libxc_tddfpt-s.inp b/tests/QS/regtest-libxc/H2O_pbe_libxc_tddfpt-s.inp index e942d0d3f4..bfb1ad2a4c 100644 --- a/tests/QS/regtest-libxc/H2O_pbe_libxc_tddfpt-s.inp +++ b/tests/QS/regtest-libxc/H2O_pbe_libxc_tddfpt-s.inp @@ -1,13 +1,14 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT H2O_pbe_libxc_tddfpt-s RUN_TYPE ELECTRONIC_SPECTRA - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - EXCITATIONS tddfpt BASIS_SET_FILE_NAME BASIS_SET + EXCITATIONS tddfpt POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 @@ -24,26 +25,26 @@ METHOD DAVIDSON NEV 3 REORTHO 2 - RES_ETYPE SINGLETS RESTARTS 2 + RES_ETYPE SINGLETS &XC &XC_FUNCTIONAL - &GGA_X_PBE - &END GGA_X_PBE &GGA_C_PBE &END GGA_C_PBE + &GGA_X_PBE + &END GGA_X_PBE &END XC_FUNCTIONAL &XC_GRID - XC_DERIV SPLINE2_SMOOTH + XC_DERIV SPLINE2_SMOOTH &END XC_GRID &END XC &END TDDFPT &XC &XC_FUNCTIONAL - &GGA_X_PBE - &END GGA_X_PBE &GGA_C_PBE &END GGA_C_PBE + &GGA_X_PBE + &END GGA_X_PBE &END XC_FUNCTIONAL &END XC &END DFT @@ -52,9 +53,9 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-GTH-PADE diff --git a/tests/QS/regtest-libxc/H2O_pbe_libxc_tddfpt-t_uks.inp b/tests/QS/regtest-libxc/H2O_pbe_libxc_tddfpt-t_uks.inp index 4431cdf80a..4071f5a58d 100644 --- a/tests/QS/regtest-libxc/H2O_pbe_libxc_tddfpt-t_uks.inp +++ b/tests/QS/regtest-libxc/H2O_pbe_libxc_tddfpt-t_uks.inp @@ -1,13 +1,14 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT H2O_pbe_libxc_tddfpt-t_uks RUN_TYPE ELECTRONIC_SPECTRA - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - EXCITATIONS tddfpt BASIS_SET_FILE_NAME BASIS_SET + EXCITATIONS tddfpt POTENTIAL_FILE_NAME POTENTIAL UKS &MGRID @@ -25,26 +26,26 @@ METHOD DAVIDSON NEV 3 REORTHO 2 - RES_ETYPE TRIPLETS RESTARTS 2 + RES_ETYPE TRIPLETS &XC &XC_FUNCTIONAL - &GGA_X_PBE - &END GGA_X_PBE &GGA_C_PBE &END GGA_C_PBE + &GGA_X_PBE + &END GGA_X_PBE &END XC_FUNCTIONAL &XC_GRID - XC_DERIV SPLINE2_SMOOTH + XC_DERIV SPLINE2_SMOOTH &END XC_GRID &END XC &END TDDFPT &XC &XC_FUNCTIONAL - &GGA_X_PBE - &END GGA_X_PBE &GGA_C_PBE &END GGA_C_PBE + &GGA_X_PBE + &END GGA_X_PBE &END XC_FUNCTIONAL &END XC &END DFT @@ -53,9 +54,9 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-GTH-PADE diff --git a/tests/QS/regtest-libxc/diamond_br89_libxc.inp b/tests/QS/regtest-libxc/diamond_br89_libxc.inp index 6272a3c9e9..84659be2c7 100644 --- a/tests/QS/regtest-libxc/diamond_br89_libxc.inp +++ b/tests/QS/regtest-libxc/diamond_br89_libxc.inp @@ -1,8 +1,9 @@ &GLOBAL + PRINT_LEVEL MEDIUM PROJECT diamond_br89_libxc RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -12,6 +13,11 @@ CUTOFF 500 REL_CUTOFF 30 &END MGRID + &PRINT + &MO + EIGENVALUES .TRUE. + &END MO + &END PRINT &QS METHOD GPW &END QS @@ -27,17 +33,12 @@ &END MGGA_X_BR89 &END XC_FUNCTIONAL &END XC - &PRINT - &MO - EIGENVALUES .TRUE. - &END MO - &END PRINT &END DFT &SUBSYS &CELL - A 0.0000 1.7835 1.7835 - B 1.7835 0.0000 1.7835 - C 1.7835 1.7835 0.0000 + A 0.0000 1.7835 1.7835 + B 1.7835 0.0000 1.7835 + C 1.7835 1.7835 0.0000 MULTIPLE_UNIT_CELL 1 1 1 &END CELL &COORD diff --git a/tests/QS/regtest-libxc/diamond_br89_libxc_uks.inp b/tests/QS/regtest-libxc/diamond_br89_libxc_uks.inp index e0f7d74813..fc9673b39e 100644 --- a/tests/QS/regtest-libxc/diamond_br89_libxc_uks.inp +++ b/tests/QS/regtest-libxc/diamond_br89_libxc_uks.inp @@ -1,8 +1,9 @@ &GLOBAL + PRINT_LEVEL MEDIUM PROJECT diamond_br89_libxc_uks RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -13,6 +14,11 @@ CUTOFF 250 REL_CUTOFF 20 &END MGRID + &PRINT + &MO + EIGENVALUES .TRUE. + &END MO + &END PRINT &QS METHOD GPW &END QS @@ -28,17 +34,12 @@ &END MGGA_X_BR89 &END XC_FUNCTIONAL &END XC - &PRINT - &MO - EIGENVALUES .TRUE. - &END MO - &END PRINT &END DFT &SUBSYS &CELL - A 0.0000 1.7835 1.7835 - B 1.7835 0.0000 1.7835 - C 1.7835 1.7835 0.0000 + A 0.0000 1.7835 1.7835 + B 1.7835 0.0000 1.7835 + C 1.7835 1.7835 0.0000 MULTIPLE_UNIT_CELL 1 1 1 &END CELL &COORD diff --git a/tests/QS/regtest-linearscaling/test-shrt.inp b/tests/QS/regtest-linearscaling/test-shrt.inp index b9fbdbbdc4..67c87ce5d2 100644 --- a/tests/QS/regtest-linearscaling/test-shrt.inp +++ b/tests/QS/regtest-linearscaling/test-shrt.inp @@ -1,3 +1,29 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT test-shrt + RUN_TYPE MD + &TIMINGS + THRESHOLD 0.0 + &END TIMINGS +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVT + STEPS 1 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON 1000. + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -18,8 +44,8 @@ IGNORE_CONVERGENCE_FAILURE MAX_SCF 2 SCF_GUESS atomic - &OT - &END OT + &OT + &END OT &END SCF &XC &XC_FUNCTIONAL Pade @@ -31,8 +57,8 @@ ABC 6.000 6.000 6.000 &END CELL &COORD - C 4.256246762 -5.427190440 -2.644365321 - C -3.603190774 0.7300500631E-01 -4.956001081 + C 4.256246762 -5.427190440 -2.644365321 + C -3.603190774 0.7300500631E-01 -4.956001081 &END COORD &KIND O BASIS_SET DZVP-GTH-PADE @@ -44,27 +70,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT test-shrt - RUN_TYPE MD - PRINT_LEVEL LOW - &TIMINGS - THRESHOLD 0.0 - &END TIMINGS -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 1 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 1000. - MTS 2 - &END NOSE - &END - &END MD -&END MOTION diff --git a/tests/QS/regtest-linearscaling/w3-filter-2.inp b/tests/QS/regtest-linearscaling/w3-filter-2.inp index 86719b79fa..d8522e1f8c 100644 --- a/tests/QS/regtest-linearscaling/w3-filter-2.inp +++ b/tests/QS/regtest-linearscaling/w3-filter-2.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT w3-filter-2 + RUN_TYPE energy +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -13,10 +19,10 @@ MAX_SCF 2 &OT ALGORITHM IRAC + EPS_IRAC_FILTER_MATRIX 1E-1 + EPS_IRAC_SWITCH 0.0E0 MINIMIZER DIIS ORTHO_IRAC POLY - EPS_IRAC_SWITCH 0.0E0 - EPS_IRAC_FILTER_MATRIX 1E-1 PRECONDITIONER FULL_KINETIC &END OT &END SCF @@ -30,21 +36,21 @@ ABC 10 4 4 &END CELL &COORD - O 0.000000 0.000000 0.119173 - H 0.000000 0.759392 -0.476691 - H 0.000000 -0.759392 -0.476691 - O 2.000000 0.000000 0.119173 - H 2.000000 0.759392 -0.476691 - H 2.000000 -0.759392 -0.476691 - O 4.000000 0.000000 0.119173 - H 4.000000 0.759392 -0.476691 - H 4.000000 -0.759392 -0.476691 - O 6.000000 0.000000 0.119173 - H 6.000000 0.759392 -0.476691 - H 6.000000 -0.759392 -0.476691 - O 8.000000 0.000000 0.119173 - H 8.000000 0.759392 -0.476691 - H 8.000000 -0.759392 -0.476691 + O 0.000000 0.000000 0.119173 + H 0.000000 0.759392 -0.476691 + H 0.000000 -0.759392 -0.476691 + O 2.000000 0.000000 0.119173 + H 2.000000 0.759392 -0.476691 + H 2.000000 -0.759392 -0.476691 + O 4.000000 0.000000 0.119173 + H 4.000000 0.759392 -0.476691 + H 4.000000 -0.759392 -0.476691 + O 6.000000 0.000000 0.119173 + H 6.000000 0.759392 -0.476691 + H 6.000000 -0.759392 -0.476691 + O 8.000000 0.000000 0.119173 + H 8.000000 0.759392 -0.476691 + H 8.000000 -0.759392 -0.476691 &END COORD &KIND H BASIS_SET sZV-GTH @@ -56,8 +62,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT w3-filter-2 - RUN_TYPE energy - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-linearscaling/w3-filter.inp b/tests/QS/regtest-linearscaling/w3-filter.inp index ff2c332ced..d8abcba108 100644 --- a/tests/QS/regtest-linearscaling/w3-filter.inp +++ b/tests/QS/regtest-linearscaling/w3-filter.inp @@ -1,3 +1,18 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT w3-filter + RUN_TYPE md +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -7,7 +22,7 @@ CUTOFF 50 &END MGRID &QS - EPS_FILTER_MATRIX 1E-100 + EPS_FILTER_MATRIX 1E-100 &END QS &SCF IGNORE_CONVERGENCE_FAILURE @@ -28,15 +43,15 @@ ABC 8 6 6 &END CELL &COORD - O 0.000000 0.000000 0.119173 - H 0.000000 0.759392 -0.476691 - H 0.000000 -0.759392 -0.476691 - O 4.000000 0.000000 0.119173 - H 4.000000 0.759392 -0.476691 - H 4.000000 -0.759392 -0.476691 - O 6.000000 0.000000 0.119173 - H 6.000000 0.759392 -0.476691 - H 6.000000 -0.759392 -0.476691 + O 0.000000 0.000000 0.119173 + H 0.000000 0.759392 -0.476691 + H 0.000000 -0.759392 -0.476691 + O 4.000000 0.000000 0.119173 + H 4.000000 0.759392 -0.476691 + H 4.000000 -0.759392 -0.476691 + O 6.000000 0.000000 0.119173 + H 6.000000 0.759392 -0.476691 + H 6.000000 -0.759392 -0.476691 &END COORD &KIND H BASIS_SET dZVp-GTH @@ -48,16 +63,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT w3-filter - RUN_TYPE md - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &END MD -&END diff --git a/tests/QS/regtest-loc_powf/run.inp b/tests/QS/regtest-loc_powf/run.inp index 313b1e9d05..472074c138 100644 --- a/tests/QS/regtest-loc_powf/run.inp +++ b/tests/QS/regtest-loc_powf/run.inp @@ -4,133 +4,121 @@ &END GLOBAL &FORCE_EVAL - METHOD Quickstep - &DFT BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS - CHARGE 0 + CORE_CORR_DIP F MULTIPLICITY 1 - SURFACE_DIPOLE_CORRECTION T - SURF_DIP_DIR X - SURF_DIP_POS 20.000 - SURF_DIP_SWITCH T - CORE_CORR_DIP F - + POTENTIAL_FILE_NAME GTH_POTENTIALS + SURFACE_DIPOLE_CORRECTION T + SURF_DIP_DIR X + SURF_DIP_POS 20.000 + SURF_DIP_SWITCH T + &LOCALIZE T + CG_PO T + CPO_GUESS ATOMIC + CPO_GUESS_SPACE WAN + EPS_LOCALIZATION 94.0 + MAX_ITER 200 + METHOD GAPO + NEXTRA 2 + OUT_ITER_EACH 100 + STATES MIXED + &PRINT + &WANNIER_CENTERS ON + FILENAME =wannier.xyz + FORMAT XMOL + IONS+CENTERS T + &EACH + QS_SCF 50 + &END EACH + &END WANNIER_CENTERS + &WANNIER_CUBES OFF + &END WANNIER_CUBES + &WANNIER_SPREADS OFF + &END WANNIER_SPREADS + &END PRINT + &END LOCALIZE &MGRID - NGRIDS 5 - CUTOFF [Ry] 300 - REL_CUTOFF [Ry] 40 - &END - - &QS - METHOD GPW - EPS_DEFAULT 1.0E-8 - &END - + CUTOFF [Ry] 300 + NGRIDS 5 + REL_CUTOFF [Ry] 40 + &END MGRID &POISSON - PERIODIC XYZ - &END - + PERIODIC XYZ + &END POISSON + &QS + EPS_DEFAULT 1.0E-8 + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - MAX_SCF 100 - EPS_SCF 1.0E-4 ADDED_MOS 10 + EPS_SCF 1.0E-4 + MAX_SCF 100 + SCF_GUESS ATOMIC &DIAGONALIZATION ALGORITHM STANDARD - &END + &END DIAGONALIZATION &MIXING + ALPHA 0.69 + BETA 1.55 METHOD BROYDEN_MIXING - ALPHA 0.69 - BETA 1.55 - NBROYDEN 13 - &END - &SMEAR - METHOD ENERGY_WINDOW - WINDOW_SIZE 0.0037 - &END - &OUTER_SCF ! repeat the inner SCF cycle 10 times + NBROYDEN 13 + &END MIXING + &OUTER_SCF ! repeat the inner SCF cycle 10 times + EPS_SCF 1.0E-4 ! must match the above MAX_SCF 10 - EPS_SCF 1.0E-4 ! must match the above - &END + &END OUTER_SCF &PRINT &RESTART OFF &END RESTART &RESTART_HISTORY OFF &END RESTART_HISTORY &END PRINT + &SMEAR + METHOD ENERGY_WINDOW + WINDOW_SIZE 0.0037 + &END SMEAR &END SCF &XC &XC_FUNCTIONAL - &PBE - &END + &PBE + &END PBE &END XC_FUNCTIONAL &END XC - &LOCALIZE T - MAX_ITER 200 - OUT_ITER_EACH 100 - EPS_LOCALIZATION 94.0 - METHOD GAPO - CPO_GUESS ATOMIC - CPO_GUESS_SPACE WAN - CG_PO T - NEXTRA 2 - STATES MIXED - &PRINT - &WANNIER_CUBES OFF - &END WANNIER_CUBES - &WANNIER_CENTERS ON - FILENAME =wannier.xyz - IONS+CENTERS T - FORMAT XMOL - &EACH - QS_SCF 50 - &END EACH - &END WANNIER_CENTERS - &WANNIER_SPREADS OFF - &END WANNIER_SPREADS - &END PRINT - &END LOCALIZE &END DFT - &SUBSYS &CELL ABC [angstrom] 30.000 5.222 6.031 PERIODIC XYZ &END CELL - - &TOPOLOGY - COORD_FILE_NAME ./pos_4Au_H2O_4Ne.xyz - COORD_FILE_FORMAT XYZ - &CENTER_COORDINATES FALSE - &END - &END - &KIND O - ELEMENT O BASIS_SET DZVP-GTH-q6 + ELEMENT O POTENTIAL GTH-PBE-q6 &END KIND &KIND H - ELEMENT H BASIS_SET DZVP-GTH-q1 + ELEMENT H POTENTIAL GTH-PBE-q1 &END KIND &KIND Au - ELEMENT Au BASIS_SET TZ-GTH + ELEMENT Au POTENTIAL GTH-PBE-q11 &END KIND &KIND Ne - ELEMENT Ne BASIS_SET DZVP-GTH-q8 + ELEMENT Ne POTENTIAL GTH-PBE-q8 &END KIND - + &TOPOLOGY + COORD_FILE_FORMAT XYZ + COORD_FILE_NAME ./pos_4Au_H2O_4Ne.xyz + &CENTER_COORDINATES FALSE + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &END FORCE_EVAL diff --git a/tests/QS/regtest-lrigpw-2/2H2O_dpa_1.inp b/tests/QS/regtest-lrigpw-2/2H2O_dpa_1.inp index eccc6b7e99..88a71d00bf 100644 --- a/tests/QS/regtest-lrigpw-2/2H2O_dpa_1.inp +++ b/tests/QS/regtest-lrigpw-2/2H2O_dpa_1.inp @@ -1,8 +1,9 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT H2O_lrigpw_molopt RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -10,22 +11,22 @@ BASIS_SET_FILE_NAME BASIS_LRIGPW_AUXMOLOPT POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 300 - REL_CUTOFF 40 + CUTOFF 300 + REL_CUTOFF 40 &END MGRID &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS - METHOD LRIGPW - &LRIGPW - EPS_O3_INT 1.e-10 - EXACT_1C_TERMS F - DISTANT_PAIR_APPROXIMATION T - DISTANT_PAIR_METHOD EW - DISTANT_PAIR_RADII 6.0 12.0 - &END + METHOD LRIGPW + &LRIGPW + DISTANT_PAIR_APPROXIMATION T + DISTANT_PAIR_METHOD EW + DISTANT_PAIR_RADII 6.0 12.0 + EPS_O3_INT 1.e-10 + EXACT_1C_TERMS F + &END LRIGPW &END QS &SCF EPS_SCF 1.0E-6 @@ -33,7 +34,7 @@ MAX_SCF 3 SCF_GUESS ATOMIC &DIAGONALIZATION - &END + &END DIAGONALIZATION &END SCF &XC &XC_FUNCTIONAL PBE @@ -46,26 +47,26 @@ PERIODIC NONE &END CELL &COORD -O -1.41 1.41 1.34 -H -0.46 1.55 1.53 -H -1.55 0.46 1.53 -O -1.41 6.41 1.34 -H -0.46 6.55 1.53 -H -1.55 5.46 1.53 + O -1.41 1.41 1.34 + H -0.46 1.55 1.53 + H -1.55 0.46 1.53 + O -1.41 6.41 1.34 + H -0.46 6.55 1.53 + H -1.55 5.46 1.53 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET ORB DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE-q1 BASIS_SET LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM + POTENTIAL GTH-PBE-q1 &END KIND &KIND O BASIS_SET ORB DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE-q6 BASIS_SET LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM + POTENTIAL GTH-PBE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-lrigpw-2/2H2O_dpa_2.inp b/tests/QS/regtest-lrigpw-2/2H2O_dpa_2.inp index e32d6c0738..01ec8234c3 100644 --- a/tests/QS/regtest-lrigpw-2/2H2O_dpa_2.inp +++ b/tests/QS/regtest-lrigpw-2/2H2O_dpa_2.inp @@ -1,8 +1,9 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT H2O_lrigpw_molopt RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -10,22 +11,22 @@ BASIS_SET_FILE_NAME BASIS_LRIGPW_AUXMOLOPT POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 300 - REL_CUTOFF 40 + CUTOFF 300 + REL_CUTOFF 40 &END MGRID &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS - METHOD LRIGPW - &LRIGPW - EPS_O3_INT 1.e-10 - EXACT_1C_TERMS F - DISTANT_PAIR_APPROXIMATION T - DISTANT_PAIR_METHOD LW - DISTANT_PAIR_RADII 6.0 12.0 - &END + METHOD LRIGPW + &LRIGPW + DISTANT_PAIR_APPROXIMATION T + DISTANT_PAIR_METHOD LW + DISTANT_PAIR_RADII 6.0 12.0 + EPS_O3_INT 1.e-10 + EXACT_1C_TERMS F + &END LRIGPW &END QS &SCF EPS_SCF 1.0E-6 @@ -33,7 +34,7 @@ MAX_SCF 3 SCF_GUESS ATOMIC &DIAGONALIZATION - &END + &END DIAGONALIZATION &END SCF &XC &XC_FUNCTIONAL PBE @@ -46,26 +47,26 @@ PERIODIC NONE &END CELL &COORD -O -1.41 1.41 1.34 -H -0.46 1.55 1.53 -H -1.55 0.46 1.53 -O -1.41 6.41 1.34 -H -0.46 6.55 1.53 -H -1.55 5.46 1.53 + O -1.41 1.41 1.34 + H -0.46 1.55 1.53 + H -1.55 0.46 1.53 + O -1.41 6.41 1.34 + H -0.46 6.55 1.53 + H -1.55 5.46 1.53 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET ORB DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE-q1 BASIS_SET LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM + POTENTIAL GTH-PBE-q1 &END KIND &KIND O BASIS_SET ORB DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE-q6 BASIS_SET LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM + POTENTIAL GTH-PBE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-lrigpw-2/2H2O_dpa_3.inp b/tests/QS/regtest-lrigpw-2/2H2O_dpa_3.inp index 866b9502d2..5d1034bbb4 100644 --- a/tests/QS/regtest-lrigpw-2/2H2O_dpa_3.inp +++ b/tests/QS/regtest-lrigpw-2/2H2O_dpa_3.inp @@ -1,8 +1,9 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT H2O_lrigpw_molopt RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -10,22 +11,22 @@ BASIS_SET_FILE_NAME BASIS_LRIGPW_AUXMOLOPT POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 300 - REL_CUTOFF 40 + CUTOFF 300 + REL_CUTOFF 40 &END MGRID &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS - METHOD LRIGPW - &LRIGPW - EPS_O3_INT 1.e-10 - EXACT_1C_TERMS T - DISTANT_PAIR_APPROXIMATION T - DISTANT_PAIR_METHOD LW - DISTANT_PAIR_RADII 6.0 12.0 - &END + METHOD LRIGPW + &LRIGPW + DISTANT_PAIR_APPROXIMATION T + DISTANT_PAIR_METHOD LW + DISTANT_PAIR_RADII 6.0 12.0 + EPS_O3_INT 1.e-10 + EXACT_1C_TERMS T + &END LRIGPW &END QS &SCF EPS_SCF 1.0E-6 @@ -33,7 +34,7 @@ MAX_SCF 3 SCF_GUESS ATOMIC &DIAGONALIZATION - &END + &END DIAGONALIZATION &END SCF &XC &XC_FUNCTIONAL PBE @@ -46,26 +47,26 @@ PERIODIC NONE &END CELL &COORD -O -1.41 1.41 1.34 -H -0.46 1.55 1.53 -H -1.55 0.46 1.53 -O -1.41 6.41 1.34 -H -0.46 6.55 1.53 -H -1.55 5.46 1.53 + O -1.41 1.41 1.34 + H -0.46 1.55 1.53 + H -1.55 0.46 1.53 + O -1.41 6.41 1.34 + H -0.46 6.55 1.53 + H -1.55 5.46 1.53 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET ORB DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE-q1 BASIS_SET LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM + POTENTIAL GTH-PBE-q1 &END KIND &KIND O BASIS_SET ORB DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE-q6 BASIS_SET LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM + POTENTIAL GTH-PBE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-lrigpw-2/2H2O_dpa_4.inp b/tests/QS/regtest-lrigpw-2/2H2O_dpa_4.inp index 4d9f4d2c34..c9650c51c4 100644 --- a/tests/QS/regtest-lrigpw-2/2H2O_dpa_4.inp +++ b/tests/QS/regtest-lrigpw-2/2H2O_dpa_4.inp @@ -1,8 +1,9 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT H2O_lrigpw_molopt RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -10,18 +11,18 @@ BASIS_SET_FILE_NAME BASIS_LRIGPW_AUXMOLOPT POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 300 - REL_CUTOFF 40 + CUTOFF 300 + REL_CUTOFF 40 &END MGRID &QS - METHOD LRIGPW - &LRIGPW - EPS_O3_INT 1.e-10 - EXACT_1C_TERMS T - DISTANT_PAIR_APPROXIMATION T - DISTANT_PAIR_METHOD LW - DISTANT_PAIR_RADII 6.0 12.0 - &END + METHOD LRIGPW + &LRIGPW + DISTANT_PAIR_APPROXIMATION T + DISTANT_PAIR_METHOD LW + DISTANT_PAIR_RADII 6.0 12.0 + EPS_O3_INT 1.e-10 + EXACT_1C_TERMS T + &END LRIGPW &END QS &SCF EPS_SCF 1.0E-6 @@ -29,7 +30,7 @@ MAX_SCF 3 SCF_GUESS ATOMIC &DIAGONALIZATION - &END + &END DIAGONALIZATION &END SCF &XC &XC_FUNCTIONAL PBE @@ -41,26 +42,26 @@ ABC 10.0 10.0 10.0 &END CELL &COORD -O -1.41 1.41 1.34 -H -0.46 1.55 1.53 -H -1.55 0.46 1.53 -O -1.41 6.41 1.34 -H -0.46 6.55 1.53 -H -1.55 5.46 1.53 + O -1.41 1.41 1.34 + H -0.46 1.55 1.53 + H -1.55 0.46 1.53 + O -1.41 6.41 1.34 + H -0.46 6.55 1.53 + H -1.55 5.46 1.53 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET ORB DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE-q1 BASIS_SET LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM + POTENTIAL GTH-PBE-q1 &END KIND &KIND O BASIS_SET ORB DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE-q6 BASIS_SET LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM + POTENTIAL GTH-PBE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-lrigpw-2/2H2O_dpa_5.inp b/tests/QS/regtest-lrigpw-2/2H2O_dpa_5.inp index 31f0a3158e..bd416ce2de 100644 --- a/tests/QS/regtest-lrigpw-2/2H2O_dpa_5.inp +++ b/tests/QS/regtest-lrigpw-2/2H2O_dpa_5.inp @@ -1,32 +1,33 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT H2O_lrigpw_molopt RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - LSD BASIS_SET_FILE_NAME BASIS_MOLOPT BASIS_SET_FILE_NAME BASIS_LRIGPW_AUXMOLOPT + LSD POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 300 - REL_CUTOFF 40 + CUTOFF 300 + REL_CUTOFF 40 &END MGRID &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS - METHOD LRIGPW - &LRIGPW - EPS_O3_INT 1.e-10 - EXACT_1C_TERMS T - DISTANT_PAIR_APPROXIMATION T - DISTANT_PAIR_METHOD LW - DISTANT_PAIR_RADII 6.0 12.0 - &END + METHOD LRIGPW + &LRIGPW + DISTANT_PAIR_APPROXIMATION T + DISTANT_PAIR_METHOD LW + DISTANT_PAIR_RADII 6.0 12.0 + EPS_O3_INT 1.e-10 + EXACT_1C_TERMS T + &END LRIGPW &END QS &SCF EPS_SCF 1.0E-6 @@ -34,7 +35,7 @@ MAX_SCF 3 SCF_GUESS ATOMIC &DIAGONALIZATION - &END + &END DIAGONALIZATION &END SCF &XC &XC_FUNCTIONAL PBE @@ -47,26 +48,26 @@ PERIODIC NONE &END CELL &COORD -O -1.41 1.41 1.34 -H -0.46 1.55 1.53 -H -1.55 0.46 1.53 -O -1.41 6.41 1.34 -H -0.46 6.55 1.53 -H -1.55 5.46 1.53 + O -1.41 1.41 1.34 + H -0.46 1.55 1.53 + H -1.55 0.46 1.53 + O -1.41 6.41 1.34 + H -0.46 6.55 1.53 + H -1.55 5.46 1.53 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET ORB DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE-q1 BASIS_SET LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM + POTENTIAL GTH-PBE-q1 &END KIND &KIND O BASIS_SET ORB DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE-q6 BASIS_SET LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM + POTENTIAL GTH-PBE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-lrigpw-2/2H2O_dpa_6.inp b/tests/QS/regtest-lrigpw-2/2H2O_dpa_6.inp index 3f7cdaad60..7c266e2980 100644 --- a/tests/QS/regtest-lrigpw-2/2H2O_dpa_6.inp +++ b/tests/QS/regtest-lrigpw-2/2H2O_dpa_6.inp @@ -1,28 +1,29 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT H2O_lrigpw_molopt RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - LSD BASIS_SET_FILE_NAME BASIS_MOLOPT BASIS_SET_FILE_NAME BASIS_LRIGPW_AUXMOLOPT + LSD POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 300 - REL_CUTOFF 40 + CUTOFF 300 + REL_CUTOFF 40 &END MGRID &QS - METHOD LRIGPW - &LRIGPW - EPS_O3_INT 1.e-10 - EXACT_1C_TERMS T - DISTANT_PAIR_APPROXIMATION T - DISTANT_PAIR_METHOD LW - DISTANT_PAIR_RADII 6.0 12.0 - &END + METHOD LRIGPW + &LRIGPW + DISTANT_PAIR_APPROXIMATION T + DISTANT_PAIR_METHOD LW + DISTANT_PAIR_RADII 6.0 12.0 + EPS_O3_INT 1.e-10 + EXACT_1C_TERMS T + &END LRIGPW &END QS &SCF EPS_SCF 1.0E-6 @@ -30,7 +31,7 @@ MAX_SCF 3 SCF_GUESS ATOMIC &DIAGONALIZATION - &END + &END DIAGONALIZATION &END SCF &XC &XC_FUNCTIONAL PBE @@ -42,26 +43,26 @@ ABC 10.0 10.0 10.0 &END CELL &COORD -O -1.41 1.41 1.34 -H -0.46 1.55 1.53 -H -1.55 0.46 1.53 -O -1.41 6.41 1.34 -H -0.46 6.55 1.53 -H -1.55 5.46 1.53 + O -1.41 1.41 1.34 + H -0.46 1.55 1.53 + H -1.55 0.46 1.53 + O -1.41 6.41 1.34 + H -0.46 6.55 1.53 + H -1.55 5.46 1.53 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET ORB DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE-q1 BASIS_SET LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM + POTENTIAL GTH-PBE-q1 &END KIND &KIND O BASIS_SET ORB DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE-q6 BASIS_SET LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM + POTENTIAL GTH-PBE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-lrigpw/H2He_tz2p_lri.inp b/tests/QS/regtest-lrigpw/H2He_tz2p_lri.inp index b9d3737be2..68571e195e 100644 --- a/tests/QS/regtest-lrigpw/H2He_tz2p_lri.inp +++ b/tests/QS/regtest-lrigpw/H2He_tz2p_lri.inp @@ -1,35 +1,45 @@ &GLOBAL + PRINT_LEVEL low PROJECT H2He_tz2p_lri RUN_TYPE MD - PRINT_LEVEL low &END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TEMPERATURE 300 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - CHARGE 0 BASIS_SET_FILE_NAME BASIS_LRI + CHARGE 0 POTENTIAL_FILE_NAME POTENTIAL &MGRID - NGRIDS 4 CUTOFF 280 + NGRIDS 4 &END MGRID &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD LRIGPW &LRIGPW SHG_LRI_INTEGRALS .FALSE. - &END + &END LRIGPW &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 3 SCF_GUESS atomic - &DIAGONALIZATION - &END + &DIAGONALIZATION + &END DIAGONALIZATION &END SCF &XC &XC_FUNCTIONAL PADE @@ -42,32 +52,23 @@ PERIODIC NONE &END CELL &COORD - H 0.000000 0.000000 0.000000 - H 0.000000 0.000000 1.008000 -He 1.212436 0.000000 0.700000 + H 0.000000 0.000000 0.000000 + H 0.000000 0.000000 1.008000 + He 1.212436 0.000000 0.700000 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET ORB adf_tz2p_basis - POTENTIAL GTH-PADE-q1 BASIS_SET LRI_AUX adf_tz2p_fit_basis + POTENTIAL GTH-PADE-q1 &END KIND &KIND He BASIS_SET ORB adf_tz2p_basis - POTENTIAL GTH-PADE-q2 BASIS_SET LRI_AUX adf_tz2p_fit_basis + POTENTIAL GTH-PADE-q2 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - -&MOTION - &MD - ENSEMBLE NVE - STEPS 1 - TIMESTEP 0.5 - TEMPERATURE 300 - &END MD -&END MOTION diff --git a/tests/QS/regtest-lrigpw/H2O_lri_inv_autoselect.inp b/tests/QS/regtest-lrigpw/H2O_lri_inv_autoselect.inp index 8bcef8a7a4..1257d89958 100644 --- a/tests/QS/regtest-lrigpw/H2O_lri_inv_autoselect.inp +++ b/tests/QS/regtest-lrigpw/H2O_lri_inv_autoselect.inp @@ -1,36 +1,37 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT H2O_lrigpw_inv_autoselect RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - CHARGE 0 BASIS_SET_FILE_NAME BASIS_LRI + CHARGE 0 POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 150 - REL_CUTOFF 30 + CUTOFF 150 + REL_CUTOFF 30 &END MGRID &POISSON - PERIODIC XYZ - POISSON_SOLVER PERIODIC - &END + PERIODIC XYZ + POISSON_SOLVER PERIODIC + &END POISSON &QS - METHOD LRIGPW - &LRIGPW - LRI_OVERLAP_MATRIX AUTOSELECT - MAX_CONDITION_NUM 10.0 - SHG_LRI_INTEGRALS .FALSE. - &END + METHOD LRIGPW + &LRIGPW + LRI_OVERLAP_MATRIX AUTOSELECT + MAX_CONDITION_NUM 10.0 + SHG_LRI_INTEGRALS .FALSE. + &END LRIGPW &END QS &SCF - SCF_GUESS ATOMIC - MAX_SCF 30 EPS_SCF 1.0E-6 + MAX_SCF 30 + SCF_GUESS ATOMIC &DIAGONALIZATION - &END + &END DIAGONALIZATION &END SCF &XC &XC_FUNCTIONAL PBE @@ -43,23 +44,23 @@ PERIODIC XYZ &END CELL &COORD - O 0.000000 0.000000 0.117226 - H 0.000000 0.757136 -0.468906 - H 0.000000 -0.757136 -0.468906 + O 0.000000 0.000000 0.117226 + H 0.000000 0.757136 -0.468906 + H 0.000000 -0.757136 -0.468906 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET ORB SZV-MOLOPT-GTH - POTENTIAL GTH-PBE-q1 BASIS_SET LRI_AUX LRI_SZV-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND O BASIS_SET ORB SZV-MOLOPT-GTH - POTENTIAL GTH-PBE-q6 BASIS_SET LRI_AUX LRI_SZV-GTH + POTENTIAL GTH-PBE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-lrigpw/H2O_lri_molopt.inp b/tests/QS/regtest-lrigpw/H2O_lri_molopt.inp index d82a8c08cc..8d3523f1c0 100644 --- a/tests/QS/regtest-lrigpw/H2O_lri_molopt.inp +++ b/tests/QS/regtest-lrigpw/H2O_lri_molopt.inp @@ -1,28 +1,29 @@ &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2O_lrigpw_molopt RUN_TYPE ENERGY_FORCE - PRINT_LEVEL MEDIUM &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - CHARGE 0 BASIS_SET_FILE_NAME BASIS_MOLOPT BASIS_SET_FILE_NAME BASIS_LRIGPW_AUXMOLOPT + CHARGE 0 POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 300 - REL_CUTOFF 40 + CUTOFF 300 + REL_CUTOFF 40 &END MGRID &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS - METHOD LRIGPW - &LRIGPW - SHG_LRI_INTEGRALS - &END + METHOD LRIGPW + &LRIGPW + SHG_LRI_INTEGRALS + &END LRIGPW &END QS &SCF EPS_SCF 1.0E-6 @@ -30,7 +31,7 @@ MAX_SCF 3 SCF_GUESS ATOMIC &DIAGONALIZATION - &END + &END DIAGONALIZATION &END SCF &XC &XC_FUNCTIONAL PBE @@ -43,23 +44,23 @@ PERIODIC NONE &END CELL &COORD -O -1.4052885749141482 1.4052885749141482 1.3390082449865897 -H -0.4620645455670112 1.5526157777219627 1.5268989388501466 -H -1.5526157777219627 0.4620645455670112 1.5268989388501466 + O -1.4052885749141482 1.4052885749141482 1.3390082449865897 + H -0.4620645455670112 1.5526157777219627 1.5268989388501466 + H -1.5526157777219627 0.4620645455670112 1.5268989388501466 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET ORB DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE-q1 BASIS_SET LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM + POTENTIAL GTH-PBE-q1 &END KIND &KIND O BASIS_SET ORB DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE-q6 BASIS_SET LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM + POTENTIAL GTH-PBE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-lrigpw/H2O_lri_ppl.inp b/tests/QS/regtest-lrigpw/H2O_lri_ppl.inp index 0a71b036e7..f68d4b213f 100644 --- a/tests/QS/regtest-lrigpw/H2O_lri_ppl.inp +++ b/tests/QS/regtest-lrigpw/H2O_lri_ppl.inp @@ -1,36 +1,33 @@ &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2O_lrigpw_molopt RUN_TYPE ENERGY_FORCE - PRINT_LEVEL MEDIUM &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PRINT - &FORCES - &END - &END &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 300 - REL_CUTOFF 40 + CUTOFF 300 + REL_CUTOFF 40 &END MGRID &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS - METHOD LRIGPW - &LRIGPW - RI_STATISTIC T - EPS_O3_INT 1.e-14 - PPL_RI T - EXACT_1C_TERMS F - DISTANT_PAIR_APPROXIMATION T - DISTANT_PAIR_METHOD LW - DISTANT_PAIR_RADII 6.0 10.0 - &END + METHOD LRIGPW + &LRIGPW + DISTANT_PAIR_APPROXIMATION T + DISTANT_PAIR_METHOD LW + DISTANT_PAIR_RADII 6.0 10.0 + EPS_O3_INT 1.e-14 + EXACT_1C_TERMS F + PPL_RI T + RI_STATISTIC T + &END LRIGPW &END QS &SCF EPS_SCF 1.0E-6 @@ -38,27 +35,27 @@ MAX_SCF 3 SCF_GUESS ATOMIC &DIAGONALIZATION - &END + &END DIAGONALIZATION &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 10.0 10.0 10.0 PERIODIC NONE &END CELL &COORD -O -1.4052885749141482 1.4052885749141482 1.3390082449865897 -H -0.4620645455670112 1.5526157777219627 1.5268989388501466 -H -1.5526157777219627 0.4620645455670112 1.5268989388501466 + O -1.4052885749141482 1.4052885749141482 1.3390082449865897 + H -0.4620645455670112 1.5526157777219627 1.5268989388501466 + H -1.5526157777219627 0.4620645455670112 1.5268989388501466 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET ORB DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q1 @@ -67,5 +64,9 @@ H -1.5526157777219627 0.4620645455670112 1.5268989388501466 BASIS_SET ORB DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-lrigpw/H2O_lri_shg.inp b/tests/QS/regtest-lrigpw/H2O_lri_shg.inp index 66f834ff52..ae3a4bb768 100644 --- a/tests/QS/regtest-lrigpw/H2O_lri_shg.inp +++ b/tests/QS/regtest-lrigpw/H2O_lri_shg.inp @@ -1,27 +1,37 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT H2O_lrigpw_shg RUN_TYPE MD - PRINT_LEVEL LOW &END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TEMPERATURE 300 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - CHARGE 0 BASIS_SET_FILE_NAME BASIS_LRI + CHARGE 0 POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 100 - REL_CUTOFF 30 + CUTOFF 100 + REL_CUTOFF 30 &END MGRID &POISSON - PERIODIC XYZ - POISSON_SOLVER PERIODIC - &END + PERIODIC XYZ + POISSON_SOLVER PERIODIC + &END POISSON &QS - METHOD LRIGPW - &LRIGPW - SHG_LRI_INTEGRALS - &END + METHOD LRIGPW + &LRIGPW + SHG_LRI_INTEGRALS + &END LRIGPW &END QS &SCF EPS_SCF 1.0E-6 @@ -29,7 +39,7 @@ MAX_SCF 3 SCF_GUESS ATOMIC &DIAGONALIZATION - &END + &END DIAGONALIZATION &END SCF &XC &XC_FUNCTIONAL PBE @@ -42,32 +52,23 @@ PERIODIC XYZ &END CELL &COORD -O -1.4052885749141482 1.4052885749141482 1.3390082449865897 -H -0.4620645455670112 1.5526157777219627 1.5268989388501466 -H -1.5526157777219627 0.4620645455670112 1.5268989388501466 + O -1.4052885749141482 1.4052885749141482 1.3390082449865897 + H -0.4620645455670112 1.5526157777219627 1.5268989388501466 + H -1.5526157777219627 0.4620645455670112 1.5268989388501466 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET ORB ORB_SHG_TEST - POTENTIAL GTH-PBE-q1 BASIS_SET LRI_AUX LRI_SHG_TEST + POTENTIAL GTH-PBE-q1 &END KIND &KIND O BASIS_SET ORB ORB_SHG_TEST - POTENTIAL GTH-PBE-q6 BASIS_SET LRI_AUX LRI_SHG_TEST + POTENTIAL GTH-PBE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - -&MOTION - &MD - ENSEMBLE NVE - STEPS 1 - TIMESTEP 0.5 - TEMPERATURE 300 - &END MD -&END MOTION diff --git a/tests/QS/regtest-lrigpw/H2O_lri_stress.inp b/tests/QS/regtest-lrigpw/H2O_lri_stress.inp index 8d327ae737..b15c301e3e 100644 --- a/tests/QS/regtest-lrigpw/H2O_lri_stress.inp +++ b/tests/QS/regtest-lrigpw/H2O_lri_stress.inp @@ -1,79 +1,81 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT stress_H2O_lrigpw RUN_TYPE CELL_OPT - PRINT_LEVEL LOW &END GLOBAL + &MOTION &CELL_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END CELL_OPT &END MOTION + &FORCE_EVAL - STRESS_TENSOR ANALYTICAL METHOD Quickstep + STRESS_TENSOR ANALYTICAL &DFT - CHARGE 0 BASIS_SET_FILE_NAME BASIS_LRI + CHARGE 0 POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 150 - REL_CUTOFF 30 + CUTOFF 150 + REL_CUTOFF 30 &END MGRID &POISSON - PERIODIC XYZ - POISSON_SOLVER PERIODIC - &END + PERIODIC XYZ + POISSON_SOLVER PERIODIC + &END POISSON &QS - METHOD LRIGPW - &LRIGPW - SHG_LRI_INTEGRALS .FALSE. - &END + METHOD LRIGPW + &LRIGPW + SHG_LRI_INTEGRALS .FALSE. + &END LRIGPW &END QS &SCF - SCF_GUESS ATOMIC - MAX_SCF 30 EPS_SCF 1.0E-6 + MAX_SCF 30 + SCF_GUESS ATOMIC &DIAGONALIZATION - &END + &END DIAGONALIZATION &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &STRESS_TENSOR + COMPONENTS + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL ABC 5.0 5.0 5.0 PERIODIC XYZ &END CELL &COORD - O 0.000000 0.000000 0.117226 - H 0.000000 0.757136 -0.468906 - H 0.000000 -0.757136 -0.468906 + O 0.000000 0.000000 0.117226 + H 0.000000 0.757136 -0.468906 + H 0.000000 -0.757136 -0.468906 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET ORB SZV-MOLOPT-GTH - POTENTIAL GTH-PBE-q1 BASIS_SET LRI_AUX LRI_SZV-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND O BASIS_SET ORB SZV-MOLOPT-GTH - POTENTIAL GTH-PBE-q6 BASIS_SET LRI_AUX LRI_SZV-GTH + POTENTIAL GTH-PBE-q6 &END KIND &PRINT - &KINDS - BASIS_SET - &END + &KINDS + BASIS_SET + &END KINDS &END PRINT + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &STRESS_TENSOR - COMPONENTS - &END - &END PRINT &END FORCE_EVAL diff --git a/tests/QS/regtest-lrigpw/H2_tz2p_lri_diag.inp b/tests/QS/regtest-lrigpw/H2_tz2p_lri_diag.inp index 0abe5621c0..8afba7b5af 100644 --- a/tests/QS/regtest-lrigpw/H2_tz2p_lri_diag.inp +++ b/tests/QS/regtest-lrigpw/H2_tz2p_lri_diag.inp @@ -1,27 +1,28 @@ &GLOBAL + PRINT_LEVEL low PROJECT H2_tz2p_lri_diag RUN_TYPE ENERGY - PRINT_LEVEL low &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - CHARGE 0 BASIS_SET_FILE_NAME BASIS_LRI + CHARGE 0 POTENTIAL_FILE_NAME POTENTIAL &MGRID - NGRIDS 1 CUTOFF 280 + NGRIDS 1 &END MGRID &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD LRIGPW &LRIGPW SHG_LRI_INTEGRALS .FALSE. - &END + &END LRIGPW &END QS &SCF EPS_SCF 1.0E-6 @@ -29,7 +30,7 @@ MAX_SCF 3 SCF_GUESS atomic &DIAGONALIZATION - &END + &END DIAGONALIZATION &END SCF &XC &XC_FUNCTIONAL PADE @@ -42,17 +43,17 @@ PERIODIC NONE &END CELL &COORD - H 0.000000 0.000000 0.000000 - H 0.000000 0.000000 1.008000 + H 0.000000 0.000000 0.000000 + H 0.000000 0.000000 1.008000 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET ORB adf_tz2p_basis - POTENTIAL GTH-PADE-q1 BASIS_SET LRI_AUX adf_tz2p_fit_basis + POTENTIAL GTH-PADE-q1 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-lrigpw/H2_tz2p_lri_ot.inp b/tests/QS/regtest-lrigpw/H2_tz2p_lri_ot.inp index 3c1490993c..78a78904c2 100644 --- a/tests/QS/regtest-lrigpw/H2_tz2p_lri_ot.inp +++ b/tests/QS/regtest-lrigpw/H2_tz2p_lri_ot.inp @@ -1,28 +1,29 @@ &GLOBAL + PRINT_LEVEL low PROJECT H2_tz2p_lri_ot RUN_TYPE ENERGY - PRINT_LEVEL low &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - CHARGE 0 BASIS_SET_FILE_NAME BASIS_LRI + CHARGE 0 POTENTIAL_FILE_NAME POTENTIAL &MGRID - NGRIDS 1 CUTOFF 280 + NGRIDS 1 &END MGRID &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD LRIGPW &LRIGPW - LRI_OVERLAP_MATRIX PSEUDO_INVERSE_DIAG - SHG_LRI_INTEGRALS .FALSE. - &END + LRI_OVERLAP_MATRIX PSEUDO_INVERSE_DIAG + SHG_LRI_INTEGRALS .FALSE. + &END LRIGPW &END QS &SCF EPS_SCF 1.0E-6 @@ -31,7 +32,7 @@ SCF_GUESS atomic &OT PRECONDITIONER NONE - &END + &END OT &END SCF &XC &XC_FUNCTIONAL PADE @@ -44,17 +45,17 @@ PERIODIC NONE &END CELL &COORD - H 0.000000 0.000000 0.000000 - H 0.000000 0.000000 1.008000 + H 0.000000 0.000000 0.000000 + H 0.000000 0.000000 1.008000 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET ORB adf_tz2p_basis - POTENTIAL GTH-PADE-q1 BASIS_SET LRI_AUX adf_tz2p_fit_basis + POTENTIAL GTH-PADE-q1 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-lrigpw/O2_debug_ints.inp b/tests/QS/regtest-lrigpw/O2_debug_ints.inp index 384bb10b6a..7159fa0cc3 100644 --- a/tests/QS/regtest-lrigpw/O2_debug_ints.inp +++ b/tests/QS/regtest-lrigpw/O2_debug_ints.inp @@ -1,42 +1,43 @@ &GLOBAL + PRINT_LEVEL low PROJECT O2_debug_ints RUN_TYPE ENERGY - PRINT_LEVEL low &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT + BASIS_SET_FILE_NAME BASIS_LRI CHARGE 0 MULTIPLICITY 3 - UNRESTRICTED_KOHN_SHAM T - BASIS_SET_FILE_NAME BASIS_LRI POTENTIAL_FILE_NAME POTENTIAL + UNRESTRICTED_KOHN_SHAM T &MGRID - NGRIDS 1 CUTOFF 100 + NGRIDS 1 &END MGRID &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &LRIGPW DEBUG_LRI_INTEGRALS SHG_LRI_INTEGRALS .FALSE. - &END + &END LRIGPW &OPTIMIZE_LRI_BASIS ACCURACY 1.0E-10 - STEP_SIZE 0.0005 MAX_FUN 1 - &END + STEP_SIZE 0.0005 + &END OPTIMIZE_LRI_BASIS &END QS &SCF IGNORE_CONVERGENCE_FAILURE MAX_SCF 1 SCF_GUESS atomic &DIAGONALIZATION - &END + &END DIAGONALIZATION &END SCF &XC &XC_FUNCTIONAL PADE @@ -49,17 +50,17 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 0.000000 - O 0.000000 0.000000 1.210000 - &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END + O 0.000000 0.000000 0.000000 + O 0.000000 0.000000 1.210000 + &END COORD &KIND O BASIS_SET ORB SZV-MOLOPT-GTH - POTENTIAL GTH-PADE-q6 BASIS_SET LRI_AUX LRI_SZV-GTH + POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-lrigpw/O2_opt_lribas.inp b/tests/QS/regtest-lrigpw/O2_opt_lribas.inp index 5c382d9afb..28698fd595 100644 --- a/tests/QS/regtest-lrigpw/O2_opt_lribas.inp +++ b/tests/QS/regtest-lrigpw/O2_opt_lribas.inp @@ -1,41 +1,42 @@ &GLOBAL + PRINT_LEVEL low PROJECT O2_opt_lribas RUN_TYPE ENERGY - PRINT_LEVEL low &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT + BASIS_SET_FILE_NAME BASIS_LRI CHARGE 0 MULTIPLICITY 3 - UNRESTRICTED_KOHN_SHAM T - BASIS_SET_FILE_NAME BASIS_LRI POTENTIAL_FILE_NAME POTENTIAL + UNRESTRICTED_KOHN_SHAM T &MGRID - NGRIDS 1 CUTOFF 150 + NGRIDS 1 &END MGRID &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &LRIGPW SHG_LRI_INTEGRALS .FALSE. - &END + &END LRIGPW &OPTIMIZE_LRI_BASIS ACCURACY 1.0E-10 - STEP_SIZE 0.005 MAX_FUN 4 - &END + STEP_SIZE 0.005 + &END OPTIMIZE_LRI_BASIS &END QS &SCF IGNORE_CONVERGENCE_FAILURE MAX_SCF 2 SCF_GUESS atomic &DIAGONALIZATION - &END + &END DIAGONALIZATION &END SCF &XC &XC_FUNCTIONAL PADE @@ -48,17 +49,17 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 0.000000 - O 0.000000 0.000000 1.210000 - &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END + O 0.000000 0.000000 0.000000 + O 0.000000 0.000000 1.210000 + &END COORD &KIND O BASIS_SET ORB SZV-MOLOPT-GTH - POTENTIAL GTH-PADE-q6 BASIS_SET LRI_AUX LRI_SZV-GTH + POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-lrigpw/O2_opt_lribas_contract.inp b/tests/QS/regtest-lrigpw/O2_opt_lribas_contract.inp index 49467d2ec2..c8b8c10a97 100644 --- a/tests/QS/regtest-lrigpw/O2_opt_lribas_contract.inp +++ b/tests/QS/regtest-lrigpw/O2_opt_lribas_contract.inp @@ -1,48 +1,49 @@ &GLOBAL + PRINT_LEVEL low PROJECT O2_opt_lribas_contract RUN_TYPE ENERGY - PRINT_LEVEL low &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT + BASIS_SET_FILE_NAME BASIS_LRI CHARGE 0 MULTIPLICITY 3 - UNRESTRICTED_KOHN_SHAM T - BASIS_SET_FILE_NAME BASIS_LRI POTENTIAL_FILE_NAME POTENTIAL + UNRESTRICTED_KOHN_SHAM T &MGRID - NGRIDS 1 CUTOFF 150 + NGRIDS 1 &END MGRID &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &LRIGPW SHG_LRI_INTEGRALS .FALSE. - &END + &END LRIGPW &OPTIMIZE_LRI_BASIS ACCURACY 1.0E-10 - STEP_SIZE 0.005 - MAX_FUN 4 + CONDITION_WEIGHT 1.0E-4 DEGREES_OF_FREEDOM ALL GEOMETRIC_SEQUENCE + MAX_FUN 4 + STEP_SIZE 0.005 USE_CONDITION_NUMBER - CONDITION_WEIGHT 1.0E-4 &CONSTRAIN_EXPONENTS SCALE 0.3 - &END - &END + &END CONSTRAIN_EXPONENTS + &END OPTIMIZE_LRI_BASIS &END QS &SCF IGNORE_CONVERGENCE_FAILURE MAX_SCF 2 SCF_GUESS atomic &DIAGONALIZATION - &END + &END DIAGONALIZATION &END SCF &XC &XC_FUNCTIONAL PADE @@ -55,17 +56,17 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 0.000000 - O 0.000000 0.000000 1.210000 - &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END + O 0.000000 0.000000 0.000000 + O 0.000000 0.000000 1.210000 + &END COORD &KIND O BASIS_SET ORB SZV-MOLOPT-GTH - POTENTIAL GTH-PADE-q6 BASIS_SET LRI_AUX LRI_SZV-GTH_contract + POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ls-rtp/Ar_mixed_aa_planar-rtp-osc-field.inp b/tests/QS/regtest-ls-rtp/Ar_mixed_aa_planar-rtp-osc-field.inp index 7d9e04b4fe..f1789dd999 100644 --- a/tests/QS/regtest-ls-rtp/Ar_mixed_aa_planar-rtp-osc-field.inp +++ b/tests/QS/regtest-ls-rtp/Ar_mixed_aa_planar-rtp-osc-field.inp @@ -4,11 +4,10 @@ @SET OT 1 @SET LS off @SET RST off - &GLOBAL - PROJECT Ar_mixed_aa_planar-osc-field - RUN_TYPE RT_PROPAGATION PRINT_LEVEL MEDIUM + PROJECT Ar_mixed_aa_planar-osc-field + RUN_TYPE RT_PROPAGATION &END GLOBAL &FORCE_EVAL @@ -16,49 +15,63 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &REAL_TIME_PROPAGATION - DENSITY_PROPAGATION - MAT_EXP BCH - &END + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 10 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN off + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES off + S_PRECONDITIONER NONE + &END LS_SCF + &MGRID + CUTOFF 120 + NGRIDS 4 + &RS_GRID + DISTRIBUTION_TYPE DISTRIBUTED + &END RS_GRID + &END MGRID &POISSON POISSON_SOLVER ${PS} &IMPLICIT BOUNDARY_CONDITIONS ${BC} - MAX_ITER 300 - TOL 1.0E-6 + MAX_ITER 300 OR_PARAMETER 1.0 + TOL 1.0E-6 &DIELECTRIC - DIELECTRIC_CONSTANT 1.50 - RHO_MIN 1.0E-4 - RHO_MAX 1.0E-3 DERIVATIVE_METHOD cd3 + DIELECTRIC_CONSTANT 1.50 + RHO_MAX 1.0E-3 + RHO_MIN 1.0E-4 &END DIELECTRIC &DIRICHLET_BC &AA_PLANAR - v_D 0.01 - PARALLEL_PLANE YZ - OSCILLATING_FRACTION 0.5 FREQUENCY 1.0E15 - PHASE 0.2 INTERCEPT 1.5 - Y_xtnt 0.5 5.5 - Z_xtnt 0.5 5.5 - n_prtn 1 2 - thickness 0.7 - smoothing_width 0.1 + N_PRTN 1 2 + OSCILLATING_FRACTION 0.5 + PARALLEL_PLANE YZ + PHASE 0.2 + SMOOTHING_WIDTH 0.1 + THICKNESS 0.7 + V_D 0.01 + Y_XTNT 0.5 5.5 + Z_XTNT 0.5 5.5 &END AA_PLANAR &AA_PLANAR - v_D 0.01 - PARALLEL_PLANE YZ - OSCILLATING_FRACTION 0.5 FREQUENCY 5.0E16 - PHASE 0.2 INTERCEPT 7.5 - Y_xtnt 0.5 5.5 - Z_xtnt 0.5 5.5 - n_prtn 1 2 - thickness 0.7 - smoothing_width 0.1 + N_PRTN 1 2 + OSCILLATING_FRACTION 0.5 + PARALLEL_PLANE YZ + PHASE 0.2 + SMOOTHING_WIDTH 0.1 + THICKNESS 0.7 + V_D 0.01 + Y_XTNT 0.5 5.5 + Z_XTNT 0.5 5.5 &END AA_PLANAR &END DIRICHLET_BC &END IMPLICIT @@ -68,16 +81,9 @@ STRIDE 1 1 1 &EACH MD 1 - &END + &END EACH &END V_HARTREE_CUBE &END PRINT - &MGRID - CUTOFF 120 - NGRIDS 4 - &RS_GRID - DISTRIBUTION_TYPE DISTRIBUTED - &END RS_GRID - &END MGRID &QS EPS_DEFAULT 1.0E-10 LS_SCF ${LS} @@ -86,39 +92,32 @@ BASIC_SPATIAL_OPTIMIZATION .TRUE. &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 10 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-7 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES off - PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 - &END LS_SCF + &REAL_TIME_PROPAGATION + DENSITY_PROPAGATION + MAT_EXP BCH + &END REAL_TIME_PROPAGATION &SCF - @IF ${Diag} - SCF_GUESS ATOMIC - MAX_SCF 300 - EPS_SCF 1.0E-5 - &MIXING - ALPHA 0.2 - &END MIXING - @ENDIF - @IF ${OT} - SCF_GUESS ATOMIC - MAX_SCF 10 - EPS_SCF 1.0E-5 - &OT - MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE_INVERSE - &END OT - &OUTER_SCF - MAX_SCF 50 - EPS_SCF 1.0E-5 - &END OUTER_SCF - @ENDIF +@IF ${Diag} + SCF_GUESS ATOMIC + MAX_SCF 300 + EPS_SCF 1.0E-5 + &MIXING + ALPHA 0.2 + &END MIXING +@ENDIF +@IF ${OT} + SCF_GUESS ATOMIC + MAX_SCF 10 + EPS_SCF 1.0E-5 + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-5 + MAX_SCF 50 + &END OUTER_SCF +@ENDIF &PRINT &RESTART ${RST} BACKUP_COPIES 0 @@ -138,7 +137,7 @@ ABC 8.0 6.0 6.0 &END CELL &COORD - Ar 4.0000000000 3.0000000000 3.0000000000 + Ar 4.0000000000 3.0000000000 3.0000000000 &END COORD &KIND Ar BASIS_SET DZVP-MOLOPT-SR-GTH @@ -146,9 +145,10 @@ &END KIND &END SUBSYS &END FORCE_EVAL + &MOTION &MD STEPS 5 TIMESTEP 0.01 - &END + &END MD &END MOTION diff --git a/tests/QS/regtest-ls-rtp/H2O-ls-emd-ewindow.inp b/tests/QS/regtest-ls-rtp/H2O-ls-emd-ewindow.inp index e028c7fdd8..a8498bb48e 100644 --- a/tests/QS/regtest-ls-rtp/H2O-ls-emd-ewindow.inp +++ b/tests/QS/regtest-ls-rtp/H2O-ls-emd-ewindow.inp @@ -1,32 +1,68 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-ls-EMD-ewindow + RUN_TYPE EHRENFEST_DYN +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP [au_t] 0.25 + &END MD +&END MOTION &FORCE_EVAL METHOD QUICKSTEP &DFT - &REAL_TIME_PROPAGATION - MAX_ITER 7 - MAT_EXP BCH - PROPAGATOR ETRS - EXP_ACCURACY 1.0E-11 - EPS_ITER 1.0E-9 - INITIAL_WFN SCF_WFN - DENSITY_PROPAGATION .TRUE. - &PRINT - &CURRENT - &EACH - MD 1 - &END EACH - STRIDE 3 3 3 - &END CURRENT - &END PRINT - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL + &LS_SCF + EPS_FILTER 1.0E-10 + EPS_LANCZOS 1.0E-8 + MAX_ITER_LANCZOS 30 + SIGN_SQRT_ORDER 3 + &END LS_SCF &MGRID CUTOFF 150 &END MGRID + &PRINT + &ENERGY_WINDOWS + N_WINDOWS 10 + PRINT_CUBES + RANGE 0.4 + RESTRICT_RANGE + &EACH + MD 1 + &END EACH + &END ENERGY_WINDOWS + &MOMENTS MEDIUM + ADD_LAST NUMERIC + FILENAME output + PERIODIC .FALSE. + &END MOMENTS + &END PRINT &QS EPS_DEFAULT 1.0E-10 &END QS + &REAL_TIME_PROPAGATION + DENSITY_PROPAGATION .TRUE. + EPS_ITER 1.0E-9 + EXP_ACCURACY 1.0E-11 + INITIAL_WFN SCF_WFN + MAT_EXP BCH + MAX_ITER 7 + PROPAGATOR ETRS + &PRINT + &CURRENT + STRIDE 3 3 3 + &EACH + MD 1 + &END EACH + &END CURRENT + &END PRINT + &END REAL_TIME_PROPAGATION &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE @@ -36,41 +72,19 @@ ROTATION &END OT &END SCF - &LS_SCF - EPS_FILTER 1.0E-10 - EPS_LANCZOS 1.0E-8 - MAX_ITER_LANCZOS 30 - SIGN_SQRT_ORDER 3 - &END LS_SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS MEDIUM - ADD_LAST NUMERIC - FILENAME output - PERIODIC .FALSE. - &END MOMENTS - &ENERGY_WINDOWS - &EACH - MD 1 - &END EACH - RESTRICT_RANGE - RANGE 0.4 - N_WINDOWS 10 - PRINT_CUBES - &END - &END PRINT &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZV-GTH-PBE @@ -82,16 +96,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-ls-EMD-ewindow - RUN_TYPE EHRENFEST_DYN - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP [au_t] 0.25 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-ls-rtp/H2O-ls-emd-mcweeny-rt-restart.inp b/tests/QS/regtest-ls-rtp/H2O-ls-emd-mcweeny-rt-restart.inp index 25c10312eb..7ff3b1bef3 100644 --- a/tests/QS/regtest-ls-rtp/H2O-ls-emd-mcweeny-rt-restart.inp +++ b/tests/QS/regtest-ls-rtp/H2O-ls-emd-mcweeny-rt-restart.inp @@ -1,49 +1,68 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-ls-EMD + RUN_TYPE EHRENFEST_DYN +&END GLOBAL + +&EXT_RESTART + RESTART_FILE_NAME H2O-ls-EMD-1.restart +&END EXT_RESTART + +&MOTION + &MD + ENSEMBLE NVE + MAX_STEPS 4 + TEMPERATURE 300.0 + TIMESTEP [au_t] 0.25 + &END MD +&END MOTION + &FORCE_EVAL METHOD QUICKSTEP &DFT - &REAL_TIME_PROPAGATION - MAX_ITER 7 - MAT_EXP TAYLOR - PROPAGATOR ETRS - EXP_ACCURACY 1.0E-11 - EPS_ITER 1.0E-9 - INITIAL_WFN RT_RESTART - DENSITY_PROPAGATION .TRUE. - MCWEENY_MAX_ITER 5 - &PRINT - &RESTART - &EACH - MD 1 - &END EACH - &END RESTART - &END PRINT - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 150 - &END MGRID - &QS - EPS_DEFAULT 1.0E-10 - &END QS - &SCF - MAX_SCF 20 - EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 10 - &END - &OT ON - ROTATION - &END OT - &END SCF &LS_SCF EPS_FILTER 1.0E-10 EPS_LANCZOS 1.0E-8 MAX_ITER_LANCZOS 30 SIGN_SQRT_ORDER 3 &END LS_SCF + &MGRID + CUTOFF 150 + &END MGRID + &QS + EPS_DEFAULT 1.0E-10 + &END QS + &REAL_TIME_PROPAGATION + DENSITY_PROPAGATION .TRUE. + EPS_ITER 1.0E-9 + EXP_ACCURACY 1.0E-11 + INITIAL_WFN RT_RESTART + MAT_EXP TAYLOR + MAX_ITER 7 + MCWEENY_MAX_ITER 5 + PROPAGATOR ETRS + &PRINT + &RESTART + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT + &END REAL_TIME_PROPAGATION + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 20 + SCF_GUESS ATOMIC + &OT ON + ROTATION + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF + &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL @@ -54,9 +73,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZV-GTH-PBE @@ -68,19 +87,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-ls-EMD - RUN_TYPE EHRENFEST_DYN - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - MAX_STEPS 4 - TIMESTEP [au_t] 0.25 - TEMPERATURE 300.0 - &END MD -&END MOTION -&EXT_RESTART - RESTART_FILE_NAME H2O-ls-EMD-1.restart -&END diff --git a/tests/QS/regtest-ls-rtp/H2O-ls-emd-mcweeny.inp b/tests/QS/regtest-ls-rtp/H2O-ls-emd-mcweeny.inp index 59f3259d1a..36bb26000f 100644 --- a/tests/QS/regtest-ls-rtp/H2O-ls-emd-mcweeny.inp +++ b/tests/QS/regtest-ls-rtp/H2O-ls-emd-mcweeny.inp @@ -1,80 +1,94 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-ls-EMD + RUN_TYPE EHRENFEST_DYN +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP [au_t] 0.25 + &END MD +&END MOTION &FORCE_EVAL METHOD QUICKSTEP &DFT - &REAL_TIME_PROPAGATION - MAX_ITER 7 - MAT_EXP TAYLOR - PROPAGATOR ETRS - EXP_ACCURACY 1.0E-11 - EPS_ITER 1.0E-9 - INITIAL_WFN SCF_WFN - DENSITY_PROPAGATION .TRUE. - MCWEENY_MAX_ITER 5 - &PRINT - &RESTART - &EACH - MD 1 - &END EACH - &END RESTART - &RESTART_HISTORY - &EACH - MD 2 - &END EACH - &END RESTART_HISTORY - &END PRINT - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 150 - &END MGRID - &QS - EPS_DEFAULT 1.0E-10 - &END QS - &SCF - MAX_SCF 20 - EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 10 - &END - &OT ON - ROTATION - &END OT - &END SCF &LS_SCF EPS_FILTER 1.0E-10 EPS_LANCZOS 1.0E-8 MAX_ITER_LANCZOS 30 SIGN_SQRT_ORDER 3 &END LS_SCF + &MGRID + CUTOFF 150 + &END MGRID + &PRINT + &ENERGY_WINDOWS + EPS_FILTER 1.0E-6 + N_WINDOWS 5 + PRINT_CUBES + RANGE 0.5 + RESTRICT_RANGE + &EACH + MD 2 + &END EACH + &END ENERGY_WINDOWS + &END PRINT + &QS + EPS_DEFAULT 1.0E-10 + &END QS + &REAL_TIME_PROPAGATION + DENSITY_PROPAGATION .TRUE. + EPS_ITER 1.0E-9 + EXP_ACCURACY 1.0E-11 + INITIAL_WFN SCF_WFN + MAT_EXP TAYLOR + MAX_ITER 7 + MCWEENY_MAX_ITER 5 + PROPAGATOR ETRS + &PRINT + &RESTART + &EACH + MD 1 + &END EACH + &END RESTART + &RESTART_HISTORY + &EACH + MD 2 + &END EACH + &END RESTART_HISTORY + &END PRINT + &END REAL_TIME_PROPAGATION + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 20 + SCF_GUESS ATOMIC + &OT ON + ROTATION + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF + &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &PRINT - &ENERGY_WINDOWS - &EACH - MD 2 - &END EACH - RESTRICT_RANGE - EPS_FILTER 1.0E-6 - RANGE 0.5 - N_WINDOWS 5 - PRINT_CUBES - &END - &END &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZV-GTH-PBE @@ -86,16 +100,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-ls-EMD - RUN_TYPE EHRENFEST_DYN - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP [au_t] 0.25 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-ls-rtp/H2O-ls-emd-mixing.inp b/tests/QS/regtest-ls-rtp/H2O-ls-emd-mixing.inp index 7ff48d70e3..1932d80f84 100644 --- a/tests/QS/regtest-ls-rtp/H2O-ls-emd-mixing.inp +++ b/tests/QS/regtest-ls-rtp/H2O-ls-emd-mixing.inp @@ -1,62 +1,76 @@ +&GLOBAL + PRINT_LEVEL HIGH + PROJECT H2O-ls-EMD-mixing + RUN_TYPE EHRENFEST_DYN +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP [au_t] 4 + &END MD +&END MOTION &FORCE_EVAL METHOD QUICKSTEP &DFT - &REAL_TIME_PROPAGATION - MAX_ITER 50 - MAT_EXP TAYLOR - PROPAGATOR ETRS - EXP_ACCURACY 1.0E-11 - EPS_ITER 1.0E-9 - INITIAL_WFN SCF_WFN - DENSITY_PROPAGATION .TRUE. - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 150 - &END MGRID - &QS - EPS_DEFAULT 1.0E-10 - &END QS - &SCF - MAX_SCF 20 - EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 10 - &END - &OT ON - ROTATION - &END OT - &END SCF &LS_SCF EPS_FILTER 1.0E-10 EPS_LANCZOS 1.0E-8 MAX_ITER_LANCZOS 30 SIGN_SQRT_ORDER 3 &END LS_SCF + &MGRID + CUTOFF 150 + &END MGRID + &PRINT + &MOMENTS MEDIUM + ADD_LAST NUMERIC + FILENAME output + PERIODIC .FALSE. + &END MOMENTS + &END PRINT + &QS + EPS_DEFAULT 1.0E-10 + &END QS + &REAL_TIME_PROPAGATION + DENSITY_PROPAGATION .TRUE. + EPS_ITER 1.0E-9 + EXP_ACCURACY 1.0E-11 + INITIAL_WFN SCF_WFN + MAT_EXP TAYLOR + MAX_ITER 50 + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 20 + SCF_GUESS ATOMIC + &OT ON + ROTATION + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF + &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS MEDIUM - ADD_LAST NUMERIC - FILENAME output - PERIODIC .FALSE. - &END MOMENTS - &END PRINT &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZV-GTH-PBE @@ -68,16 +82,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-ls-EMD-mixing - RUN_TYPE EHRENFEST_DYN - PRINT_LEVEL HIGH -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP [au_t] 4 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-ls-rtp/H2O-ls-emd-ngs.inp b/tests/QS/regtest-ls-rtp/H2O-ls-emd-ngs.inp index 98f5bc1d6d..eac7b5423f 100644 --- a/tests/QS/regtest-ls-rtp/H2O-ls-emd-ngs.inp +++ b/tests/QS/regtest-ls-rtp/H2O-ls-emd-ngs.inp @@ -1,71 +1,85 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-ls-EMD-ngs + RUN_TYPE EHRENFEST_DYN +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP [au_t] 0.1 + &END MD +&END MOTION &FORCE_EVAL METHOD QUICKSTEP &DFT - &REAL_TIME_PROPAGATION - MAX_ITER 10 - MAT_EXP TAYLOR - PROPAGATOR ETRS - EXP_ACCURACY 1.0E-11 - EPS_ITER 1.0E-9 - INITIAL_WFN SCF_WFN - DENSITY_PROPAGATION .TRUE. - &PRINT - &CURRENT - &EACH - MD 1 - &END EACH - STRIDE 3 3 3 - &END CURRENT - &END PRINT - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 150 - &END MGRID - &QS - EPS_DEFAULT 1.0E-10 - &END QS - &SCF - EPS_SCF 1.0E-6 - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 2 - SCF_GUESS ATOMIC - &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 1 - &END - &OT ON - ROTATION - &END OT - &END SCF &LS_SCF EPS_FILTER 1.0E-10 EPS_LANCZOS 1.0E-8 MAX_ITER_LANCZOS 30 SIGN_SQRT_ORDER 3 &END LS_SCF + &MGRID + CUTOFF 150 + &END MGRID + &PRINT + &MOMENTS MEDIUM + ADD_LAST NUMERIC + FILENAME output + PERIODIC .FALSE. + &END MOMENTS + &END PRINT + &QS + EPS_DEFAULT 1.0E-10 + &END QS + &REAL_TIME_PROPAGATION + DENSITY_PROPAGATION .TRUE. + EPS_ITER 1.0E-9 + EXP_ACCURACY 1.0E-11 + INITIAL_WFN SCF_WFN + MAT_EXP TAYLOR + MAX_ITER 10 + PROPAGATOR ETRS + &PRINT + &CURRENT + STRIDE 3 3 3 + &EACH + MD 1 + &END EACH + &END CURRENT + &END PRINT + &END REAL_TIME_PROPAGATION + &SCF + EPS_SCF 1.0E-6 + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 2 + SCF_GUESS ATOMIC + &OT ON + ROTATION + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 1 + &END OUTER_SCF + &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS MEDIUM - ADD_LAST NUMERIC - FILENAME output - PERIODIC .FALSE. - &END MOMENTS - &END PRINT &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZV-GTH-PBE @@ -77,16 +91,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-ls-EMD-ngs - RUN_TYPE EHRENFEST_DYN - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP [au_t] 0.1 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-ls-rtp/H2O-ls-emd-scf-restart.inp b/tests/QS/regtest-ls-rtp/H2O-ls-emd-scf-restart.inp index 5c288af919..8fdbc192cb 100644 --- a/tests/QS/regtest-ls-rtp/H2O-ls-emd-scf-restart.inp +++ b/tests/QS/regtest-ls-rtp/H2O-ls-emd-scf-restart.inp @@ -1,63 +1,77 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-ls-EMD-restart + RUN_TYPE EHRENFEST_DYN +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP [au_t] 0.25 + &END MD +&END MOTION &FORCE_EVAL METHOD QUICKSTEP &DFT - &REAL_TIME_PROPAGATION - MAX_ITER 7 - MAT_EXP TAYLOR - PROPAGATOR ETRS - EXP_ACCURACY 1.0E-11 - EPS_ITER 1.0E-9 - INITIAL_WFN RESTART_WFN - DENSITY_PROPAGATION .TRUE. - &PRINT - &RESTART - &EACH - MD 1 - &END EACH - &END RESTART - &END PRINT - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 150 - &END MGRID - &QS - EPS_DEFAULT 1.0E-10 - &END QS - &SCF - MAX_SCF 20 - EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 10 - &END - &OT ON - ROTATION - &END OT - &END SCF + WFN_RESTART_FILE_NAME H2O-ls-EMD-RESTART.wfn &LS_SCF EPS_FILTER 1.0E-10 EPS_LANCZOS 1.0E-8 MAX_ITER_LANCZOS 30 SIGN_SQRT_ORDER 3 &END LS_SCF + &MGRID + CUTOFF 150 + &END MGRID + &QS + EPS_DEFAULT 1.0E-10 + &END QS + &REAL_TIME_PROPAGATION + DENSITY_PROPAGATION .TRUE. + EPS_ITER 1.0E-9 + EXP_ACCURACY 1.0E-11 + INITIAL_WFN RESTART_WFN + MAT_EXP TAYLOR + MAX_ITER 7 + PROPAGATOR ETRS + &PRINT + &RESTART + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT + &END REAL_TIME_PROPAGATION + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 20 + SCF_GUESS ATOMIC + &OT ON + ROTATION + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF + &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - WFN_RESTART_FILE_NAME H2O-ls-EMD-RESTART.wfn &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZV-GTH-PBE @@ -69,16 +83,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-ls-EMD-restart - RUN_TYPE EHRENFEST_DYN - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP [au_t] 0.25 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-ls-rtp/H2O-ls-emd.inp b/tests/QS/regtest-ls-rtp/H2O-ls-emd.inp index 577379d388..88b2cc3d5b 100644 --- a/tests/QS/regtest-ls-rtp/H2O-ls-emd.inp +++ b/tests/QS/regtest-ls-rtp/H2O-ls-emd.inp @@ -1,77 +1,91 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-ls-EMD + RUN_TYPE EHRENFEST_DYN +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP [au_t] 0.25 + &END MD +&END MOTION &FORCE_EVAL METHOD QUICKSTEP &DFT - &REAL_TIME_PROPAGATION - MAX_ITER 7 - MAT_EXP TAYLOR - PROPAGATOR ETRS - EXP_ACCURACY 1.0E-11 - EPS_ITER 1.0E-9 - INITIAL_WFN SCF_WFN - DENSITY_PROPAGATION .TRUE. - &PRINT - &CURRENT - &EACH - MD 1 - &END EACH - STRIDE 3 3 3 - &END CURRENT - &END PRINT - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 150 - &END MGRID - &QS - EPS_DEFAULT 1.0E-10 - &END QS - &SCF - MAX_SCF 20 - EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 10 - &END - &OT ON - ROTATION - &END OT - &END SCF &LS_SCF EPS_FILTER 1.0E-10 EPS_LANCZOS 1.0E-8 MAX_ITER_LANCZOS 30 SIGN_SQRT_ORDER 3 &END LS_SCF + &MGRID + CUTOFF 150 + &END MGRID + &PRINT + &ENERGY_WINDOWS + N_WINDOWS 10 + PRINT_CUBES + &EACH + MD 2 + &END EACH + &END ENERGY_WINDOWS + &MOMENTS MEDIUM + ADD_LAST NUMERIC + FILENAME output + PERIODIC .FALSE. + &END MOMENTS + &END PRINT + &QS + EPS_DEFAULT 1.0E-10 + &END QS + &REAL_TIME_PROPAGATION + DENSITY_PROPAGATION .TRUE. + EPS_ITER 1.0E-9 + EXP_ACCURACY 1.0E-11 + INITIAL_WFN SCF_WFN + MAT_EXP TAYLOR + MAX_ITER 7 + PROPAGATOR ETRS + &PRINT + &CURRENT + STRIDE 3 3 3 + &EACH + MD 1 + &END EACH + &END CURRENT + &END PRINT + &END REAL_TIME_PROPAGATION + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 20 + SCF_GUESS ATOMIC + &OT ON + ROTATION + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF + &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS MEDIUM - ADD_LAST NUMERIC - FILENAME output - PERIODIC .FALSE. - &END MOMENTS - &ENERGY_WINDOWS - &EACH - MD 2 - &END EACH - N_WINDOWS 10 - PRINT_CUBES - &END - &END PRINT &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZV-GTH-PBE @@ -83,16 +97,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-ls-EMD - RUN_TYPE EHRENFEST_DYN - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP [au_t] 0.25 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-ls-rtp/H2O-ls-rtp-bch.inp b/tests/QS/regtest-ls-rtp/H2O-ls-rtp-bch.inp index 8876d64da2..3496814b7e 100644 --- a/tests/QS/regtest-ls-rtp/H2O-ls-rtp-bch.inp +++ b/tests/QS/regtest-ls-rtp/H2O-ls-rtp-bch.inp @@ -1,25 +1,29 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-ls-RTP-BCH + RUN_TYPE RT_PROPAGATION +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP [au_t] 0.25 + &END MD +&END MOTION &FORCE_EVAL METHOD QUICKSTEP &DFT - &REAL_TIME_PROPAGATION - MAX_ITER 7 - MAT_EXP BCH - PROPAGATOR ETRS - EXP_ACCURACY 1.0E-11 - EPS_ITER 1.0E-9 - INITIAL_WFN SCF_WFN - DENSITY_PROPAGATION .TRUE. - &PRINT - &CURRENT - &EACH - MD 1 - &END EACH - &END CURRENT - &END PRINT - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL + &LS_SCF + EPS_FILTER 1.0E-10 + EPS_LANCZOS 1.0E-8 + MAX_ITER_LANCZOS 30 + SIGN_SQRT_ORDER 3 + &END LS_SCF &MGRID CUTOFF 150 &END MGRID @@ -27,12 +31,22 @@ EPS_DEFAULT 1.0E-10 LS_SCF &END QS - &LS_SCF - EPS_FILTER 1.0E-10 - EPS_LANCZOS 1.0E-8 - MAX_ITER_LANCZOS 30 - SIGN_SQRT_ORDER 3 - &END LS_SCF + &REAL_TIME_PROPAGATION + DENSITY_PROPAGATION .TRUE. + EPS_ITER 1.0E-9 + EXP_ACCURACY 1.0E-11 + INITIAL_WFN SCF_WFN + MAT_EXP BCH + MAX_ITER 7 + PROPAGATOR ETRS + &PRINT + &CURRENT + &EACH + MD 1 + &END EACH + &END CURRENT + &END PRINT + &END REAL_TIME_PROPAGATION &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL @@ -43,9 +57,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZV-GTH-PBE @@ -57,16 +71,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-ls-RTP-BCH - RUN_TYPE RT_PROPAGATION - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP [au_t] 0.25 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-ls-rtp/H2O-ls-rtp-scf-restart.inp b/tests/QS/regtest-ls-rtp/H2O-ls-rtp-scf-restart.inp index 4f325f46d3..2bed55f9ae 100644 --- a/tests/QS/regtest-ls-rtp/H2O-ls-rtp-scf-restart.inp +++ b/tests/QS/regtest-ls-rtp/H2O-ls-rtp-scf-restart.inp @@ -1,56 +1,70 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-ls-RTP-restart + RUN_TYPE RT_PROPAGATION +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP [au_t] 0.25 + &END MD +&END MOTION &FORCE_EVAL METHOD QUICKSTEP &DFT - &REAL_TIME_PROPAGATION - MAX_ITER 7 - MAT_EXP TAYLOR - PROPAGATOR ETRS - EXP_ACCURACY 1.0E-11 - EPS_ITER 1.0E-9 - INITIAL_WFN RESTART_WFN - DENSITY_PROPAGATION .TRUE. - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 150 - &END MGRID - &QS - EPS_DEFAULT 1.0E-10 - &END QS - &SCF - MAX_SCF 20 - EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 10 - &END - &OT ON - ROTATION - &END OT - &END SCF + WFN_RESTART_FILE_NAME H2O-ls-RTP-RESTART.wfn &LS_SCF EPS_FILTER 1.0E-10 EPS_LANCZOS 1.0E-8 MAX_ITER_LANCZOS 30 SIGN_SQRT_ORDER 3 &END LS_SCF + &MGRID + CUTOFF 150 + &END MGRID + &QS + EPS_DEFAULT 1.0E-10 + &END QS + &REAL_TIME_PROPAGATION + DENSITY_PROPAGATION .TRUE. + EPS_ITER 1.0E-9 + EXP_ACCURACY 1.0E-11 + INITIAL_WFN RESTART_WFN + MAT_EXP TAYLOR + MAX_ITER 7 + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 20 + SCF_GUESS ATOMIC + &OT ON + ROTATION + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF + &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - WFN_RESTART_FILE_NAME H2O-ls-RTP-RESTART.wfn &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZV-GTH-PBE @@ -62,16 +76,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-ls-RTP-restart - RUN_TYPE RT_PROPAGATION - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP [au_t] 0.25 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-ls-rtp/H2O-ls-rtp.inp b/tests/QS/regtest-ls-rtp/H2O-ls-rtp.inp index 3f168e15e2..f4f737db76 100644 --- a/tests/QS/regtest-ls-rtp/H2O-ls-rtp.inp +++ b/tests/QS/regtest-ls-rtp/H2O-ls-rtp.inp @@ -1,42 +1,56 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-ls-RTP + RUN_TYPE RT_PROPAGATION +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP [au_t] 0.25 + &END MD +&END MOTION &FORCE_EVAL METHOD QUICKSTEP &DFT - &REAL_TIME_PROPAGATION - MAX_ITER 7 - MAT_EXP TAYLOR - PROPAGATOR ETRS - EXP_ACCURACY 1.0E-11 - EPS_ITER 1.0E-9 - INITIAL_WFN SCF_WFN - DENSITY_PROPAGATION .TRUE. - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 150 - &END MGRID - &QS - EPS_DEFAULT 1.0E-10 - &END QS - &SCF - MAX_SCF 20 - EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 10 - &END - &OT ON - ROTATION - &END OT - &END SCF &LS_SCF EPS_FILTER 1.0E-10 EPS_LANCZOS 1.0E-8 MAX_ITER_LANCZOS 30 SIGN_SQRT_ORDER 3 &END LS_SCF + &MGRID + CUTOFF 150 + &END MGRID + &QS + EPS_DEFAULT 1.0E-10 + &END QS + &REAL_TIME_PROPAGATION + DENSITY_PROPAGATION .TRUE. + EPS_ITER 1.0E-9 + EXP_ACCURACY 1.0E-11 + INITIAL_WFN SCF_WFN + MAT_EXP TAYLOR + MAX_ITER 7 + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 20 + SCF_GUESS ATOMIC + &OT ON + ROTATION + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF + &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL @@ -47,9 +61,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZV-GTH-PBE @@ -61,16 +75,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-ls-RTP - RUN_TYPE RT_PROPAGATION - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP [au_t] 0.25 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-ls-rtp/H2plus-ls-rtp.inp b/tests/QS/regtest-ls-rtp/H2plus-ls-rtp.inp index f1928cf1c1..466cf41ef7 100644 --- a/tests/QS/regtest-ls-rtp/H2plus-ls-rtp.inp +++ b/tests/QS/regtest-ls-rtp/H2plus-ls-rtp.inp @@ -1,44 +1,58 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT TEST + RUN_TYPE RT_PROPAGATION +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP [au_t] 0.25 + &END MD +&END MOTION &FORCE_EVAL METHOD QUICKSTEP &DFT - LSD - CHARGE +1 - &REAL_TIME_PROPAGATION - DENSITY_PROPAGATION - MAX_ITER 5 - MAT_EXP TAYLOR - EPS_ITER 1.0E-9 - MCWEENY_MAX_ITER 1 - INITIAL_WFN SCF_WFN - &PRINT - &CURRENT - &EACH - MD 1 - &END EACH - STRIDE 3 3 3 - &END CURRENT - &END PRINT - &END BASIS_SET_FILE_NAME BASIS_SET + CHARGE +1 + LSD POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 100 - &END MGRID - &POISSON - POISSON MT - PERIODIC NONE - &END - &QS - EPS_DEFAULT 1.0E-10 - LS_SCF - &END QS &LS_SCF EPS_FILTER 1.0E-10 EPS_LANCZOS 1.0E-8 MAX_ITER_LANCZOS 30 SIGN_SQRT_ORDER 3 &END LS_SCF + &MGRID + CUTOFF 100 + &END MGRID + &POISSON + PERIODIC NONE + POISSON MT + &END POISSON + &QS + EPS_DEFAULT 1.0E-10 + LS_SCF + &END QS + &REAL_TIME_PROPAGATION + DENSITY_PROPAGATION + EPS_ITER 1.0E-9 + INITIAL_WFN SCF_WFN + MAT_EXP TAYLOR + MAX_ITER 5 + MCWEENY_MAX_ITER 1 + &PRINT + &CURRENT + STRIDE 3 3 3 + &EACH + MD 1 + &END EACH + &END CURRENT + &END PRINT + &END REAL_TIME_PROPAGATION &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL @@ -46,21 +60,21 @@ &END DFT &SUBSYS &CELL - PERIODIC NONE ABC 6.0 6.0 6.0 + PERIODIC NONE &END CELL &COORD - H 6.000000 4.5000000 6.000000 - H 6.000000 1.5000000 6.000000 + H 6.000000 4.5000000 6.000000 + H 6.000000 1.5000000 6.000000 &END COORD &KIND H BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND HX + BASIS_SET DZVP-GTH-PBE ELEMENT H GHOST T - BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND O @@ -69,16 +83,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT TEST - RUN_TYPE RT_PROPAGATION - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP [au_t] 0.25 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-ls-rtp/H2plus-ls-rtp2.inp b/tests/QS/regtest-ls-rtp/H2plus-ls-rtp2.inp index 4420812fe4..f5c6773bd7 100644 --- a/tests/QS/regtest-ls-rtp/H2plus-ls-rtp2.inp +++ b/tests/QS/regtest-ls-rtp/H2plus-ls-rtp2.inp @@ -1,56 +1,70 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT TEST + RUN_TYPE RT_PROPAGATION +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP [au_t] 0.25 + &END MD +&END MOTION &FORCE_EVAL METHOD QUICKSTEP &DFT - LSD - CHARGE +1 - &REAL_TIME_PROPAGATION - DENSITY_PROPAGATION - MAX_ITER 5 - MAT_EXP BCH - EPS_ITER 1.0E-9 - MCWEENY_MAX_ITER 1 - INITIAL_WFN SCF_WFN - &PRINT - &CURRENT - &EACH - MD 1 - &END EACH - STRIDE 3 3 3 - &END CURRENT - &END PRINT - &END BASIS_SET_FILE_NAME BASIS_SET + CHARGE +1 + LSD POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 100 - &END MGRID - &POISSON - POISSON MT - PERIODIC NONE - &END - &QS - EPS_DEFAULT 1.0E-10 - LS_SCF - &END QS - &SCF - MAX_SCF 20 - EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 10 - &END - &OT ON - ROTATION - &END OT - &END SCF &LS_SCF EPS_FILTER 1.0E-10 EPS_LANCZOS 1.0E-8 MAX_ITER_LANCZOS 30 SIGN_SQRT_ORDER 3 &END LS_SCF + &MGRID + CUTOFF 100 + &END MGRID + &POISSON + PERIODIC NONE + POISSON MT + &END POISSON + &QS + EPS_DEFAULT 1.0E-10 + LS_SCF + &END QS + &REAL_TIME_PROPAGATION + DENSITY_PROPAGATION + EPS_ITER 1.0E-9 + INITIAL_WFN SCF_WFN + MAT_EXP BCH + MAX_ITER 5 + MCWEENY_MAX_ITER 1 + &PRINT + &CURRENT + STRIDE 3 3 3 + &EACH + MD 1 + &END EACH + &END CURRENT + &END PRINT + &END REAL_TIME_PROPAGATION + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 20 + SCF_GUESS ATOMIC + &OT ON + ROTATION + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF + &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL @@ -61,17 +75,17 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - H 6.000000 4.5000000 6.000000 - H 6.000000 1.5000000 6.000000 + H 6.000000 4.5000000 6.000000 + H 6.000000 1.5000000 6.000000 &END COORD &KIND H BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND HX + BASIS_SET DZVP-GTH-PBE ELEMENT H GHOST T - BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND O @@ -80,16 +94,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT TEST - RUN_TYPE RT_PROPAGATION - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP [au_t] 0.25 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-ls-rtp/emd-KG.inp b/tests/QS/regtest-ls-rtp/emd-KG.inp index 20a0df165b..2c1930c977 100644 --- a/tests/QS/regtest-ls-rtp/emd-KG.inp +++ b/tests/QS/regtest-ls-rtp/emd-KG.inp @@ -1,27 +1,38 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-ls-EMD + RUN_TYPE EHRENFEST_DYN +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP [au_t] 0.25 + &END MD +&END MOTION &FORCE_EVAL METHOD QUICKSTEP &DFT - &REAL_TIME_PROPAGATION - MAX_ITER 7 - MAT_EXP TAYLOR - PROPAGATOR ETRS - EXP_ACCURACY 1.0E-11 - EPS_ITER 1.0E-9 - INITIAL_WFN SCF_WFN - DENSITY_PROPAGATION .TRUE. - MCWEENY_MAX_ITER 1 - &PRINT - &CURRENT - &EACH - MD 1 - &END EACH - STRIDE 3 3 3 - &END CURRENT - &END PRINT - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL + &KG_METHOD + &XC + &XC_FUNCTIONAL + &KE_GGA + FUNCTIONAL LLP + &END KE_GGA + &END XC_FUNCTIONAL + &END XC + &END KG_METHOD + &LS_SCF + EPS_FILTER 1.0E-6 + EPS_LANCZOS 1.0E-4 + MAX_ITER_LANCZOS 30 + SIGN_SQRT_ORDER 3 + &END LS_SCF &MGRID CUTOFF 100 &RS_GRID @@ -33,25 +44,28 @@ KG_METHOD LS_SCF &END QS - &LS_SCF - EPS_FILTER 1.0E-6 - EPS_LANCZOS 1.0E-4 - MAX_ITER_LANCZOS 30 - SIGN_SQRT_ORDER 3 - &END LS_SCF - &KG_METHOD - &XC - &XC_FUNCTIONAL - &KE_GGA - FUNCTIONAL LLP - &END - &END XC_FUNCTIONAL - &END XC - &END KG_METHOD + &REAL_TIME_PROPAGATION + DENSITY_PROPAGATION .TRUE. + EPS_ITER 1.0E-9 + EXP_ACCURACY 1.0E-11 + INITIAL_WFN SCF_WFN + MAT_EXP TAYLOR + MAX_ITER 7 + MCWEENY_MAX_ITER 1 + PROPAGATOR ETRS + &PRINT + &CURRENT + STRIDE 3 3 3 + &EACH + MD 1 + &END EACH + &END CURRENT + &END PRINT + &END REAL_TIME_PROPAGATION &XC &XC_FUNCTIONAL &PBE - &END + &END PBE &END XC_FUNCTIONAL &END XC &END DFT @@ -60,11 +74,11 @@ ABC 4.0 6.0 3.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O - H 2.000000 2.500000 0.000000 H2 - H 2.000000 -2.500000 0.000000 H2 + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O + H 2.000000 2.500000 0.000000 H2 + H 2.000000 -2.500000 0.000000 H2 &END COORD &KIND H BASIS_SET SZV-GTH-PADE @@ -76,16 +90,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-ls-EMD - RUN_TYPE EHRENFEST_DYN - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP [au_t] 0.25 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-lsroks/O2.inp b/tests/QS/regtest-lsroks/O2.inp index 7dfccf3d71..4084f112a2 100644 --- a/tests/QS/regtest-lsroks/O2.inp +++ b/tests/QS/regtest-lsroks/O2.inp @@ -1,46 +1,48 @@ &GLOBAL + PRINT_LEVEL MEDIUM PROJECT O2 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL + &MOTION &MD ENSEMBLE NVE STEPS 50 - TIMESTEP 0.5 TEMPERATURE 300.0 + TIMESTEP 0.5 &END MD &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS MULTIP 3 + POTENTIAL_FILE_NAME GTH_POTENTIALS ROKS &LOW_SPIN_ROKS - ! Singlet: E(s) = E(t) - 2*E(t) + 2*E(m) = 2*E(m) - E(t) - ENERGY_SCALING -2.0 2.0 - SPIN_CONFIGURATION 1 1 ! (t) - SPIN_CONFIGURATION 1 2 ! (m) - &END + ! Singlet: E(s) = E(t) - 2*E(t) + 2*E(m) = 2*E(m) - E(t) + ENERGY_SCALING -2.0 2.0 + SPIN_CONFIGURATION 1 1 ! (t) + SPIN_CONFIGURATION 1 2 ! (m) + &END LOW_SPIN_ROKS &MGRID CUTOFF 280 &END MGRID &QS &END QS &SCF - EPS_SCF 1.0E-6 + EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 3 + MAX_SCF 3 SCF_GUESS ATOMIC - &OT - ROTATION - &END - &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 1 - &END + &OT + ROTATION + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 1 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE @@ -51,13 +53,13 @@ &CELL ABC 4.0 4.0 6.0 &END CELL - &KIND O - BASIS_SET DZVP-GTH - POTENTIAL GTH-PADE-q6 - &END KIND &COORD O 0.000000 0.000000 0.608000 O 0.000000 0.000000 -0.608000 &END COORD + &KIND O + BASIS_SET DZVP-GTH + POTENTIAL GTH-PADE-q6 + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-lsroks/O2_loc_wan_jac.inp b/tests/QS/regtest-lsroks/O2_loc_wan_jac.inp index 3161731894..1fc2414a34 100644 --- a/tests/QS/regtest-lsroks/O2_loc_wan_jac.inp +++ b/tests/QS/regtest-lsroks/O2_loc_wan_jac.inp @@ -1,48 +1,49 @@ ! Test PRINT WANNIER_CENTERS, the program should rotate only double occupied ! orbital, and print centers for all orbitals, including SOMO-1 &GLOBAL + PRINT_LEVEL MEDIUM PROJECT O2 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS MULTIP 3 + POTENTIAL_FILE_NAME GTH_POTENTIALS ROKS - &LOW_SPIN_ROKS - ! Singlet: E(s) = E(t) - 2*E(t) + 2*E(m) = 2*E(m) - E(t) - ENERGY_SCALING -2.0 2.0 - SPIN_CONFIGURATION 1 1 ! (t) - SPIN_CONFIGURATION 1 2 ! (m) - &END &LOCALIZE - METHOD JACOBI ! for ROKS only JACOBI or NONE + METHOD JACOBI ! for ROKS only JACOBI or NONE &PRINT &WANNIER_CENTERS - IONS+CENTERS TRUE + IONS+CENTERS TRUE &END WANNIER_CENTERS &END PRINT &END LOCALIZE + &LOW_SPIN_ROKS + ! Singlet: E(s) = E(t) - 2*E(t) + 2*E(m) = 2*E(m) - E(t) + ENERGY_SCALING -2.0 2.0 + SPIN_CONFIGURATION 1 1 ! (t) + SPIN_CONFIGURATION 1 2 ! (m) + &END LOW_SPIN_ROKS &MGRID CUTOFF 280 &END MGRID &QS &END QS &SCF - EPS_SCF 1.0E-6 + EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 3 + MAX_SCF 3 SCF_GUESS ATOMIC - &OT - ROTATION - &END - &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 1 - &END + &OT + ROTATION + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 1 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE @@ -53,13 +54,13 @@ &CELL ABC 4.0 4.0 6.0 &END CELL - &KIND O - BASIS_SET DZVP-GTH - POTENTIAL GTH-PADE-q6 - &END KIND &COORD O 0.000000 0.000000 0.608000 O 0.000000 0.000000 -0.608000 &END COORD + &KIND O + BASIS_SET DZVP-GTH + POTENTIAL GTH-PADE-q6 + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-lsroks/O2_mo_cubes.inp b/tests/QS/regtest-lsroks/O2_mo_cubes.inp index 255520d75a..fbd6d09347 100644 --- a/tests/QS/regtest-lsroks/O2_mo_cubes.inp +++ b/tests/QS/regtest-lsroks/O2_mo_cubes.inp @@ -1,44 +1,45 @@ ! Test PRINT MO CUBES, the program should only output orbitals for spin-1 only &GLOBAL + PRINT_LEVEL MEDIUM PROJECT O2 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS MULTIP 3 + POTENTIAL_FILE_NAME GTH_POTENTIALS ROKS &LOW_SPIN_ROKS - ! Singlet: E(s) = E(t) - 2*E(t) + 2*E(m) = 2*E(m) - E(t) - ENERGY_SCALING -2.0 2.0 - SPIN_CONFIGURATION 1 1 ! (t) - SPIN_CONFIGURATION 1 2 ! (m) - &END - &PRINT - &MO_CUBES - NHOMO 2 ! SOMO-1 and SOMO-2 - &END MO_CUBES - &END PRINT + ! Singlet: E(s) = E(t) - 2*E(t) + 2*E(m) = 2*E(m) - E(t) + ENERGY_SCALING -2.0 2.0 + SPIN_CONFIGURATION 1 1 ! (t) + SPIN_CONFIGURATION 1 2 ! (m) + &END LOW_SPIN_ROKS &MGRID CUTOFF 280 &END MGRID + &PRINT + &MO_CUBES + NHOMO 2 ! SOMO-1 and SOMO-2 + &END MO_CUBES + &END PRINT &QS &END QS &SCF - EPS_SCF 1.0E-6 + EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 3 + MAX_SCF 3 SCF_GUESS ATOMIC - &OT - ROTATION - &END - &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 1 - &END + &OT + ROTATION + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 1 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE @@ -49,13 +50,13 @@ &CELL ABC 4.0 4.0 6.0 &END CELL - &KIND O - BASIS_SET DZVP-GTH - POTENTIAL GTH-PADE-q6 - &END KIND &COORD O 0.000000 0.000000 0.608000 O 0.000000 0.000000 -0.608000 &END COORD + &KIND O + BASIS_SET DZVP-GTH + POTENTIAL GTH-PADE-q6 + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-lsroks/O2_pbe0.inp b/tests/QS/regtest-lsroks/O2_pbe0.inp index ea6858eaab..6eaf7b5198 100644 --- a/tests/QS/regtest-lsroks/O2_pbe0.inp +++ b/tests/QS/regtest-lsroks/O2_pbe0.inp @@ -1,38 +1,39 @@ &GLOBAL + PRINT_LEVEL MEDIUM PROJECT O2 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS MULTIP 3 + POTENTIAL_FILE_NAME GTH_POTENTIALS ROKS &LOW_SPIN_ROKS - ! Singlet: E(s) = E(t) - 2*E(t) + 2*E(m) = 2*E(m) - E(t) - ENERGY_SCALING -2.0 2.0 - SPIN_CONFIGURATION 1 1 ! (t) - SPIN_CONFIGURATION 1 2 ! (m) - &END + ! Singlet: E(s) = E(t) - 2*E(t) + 2*E(m) = 2*E(m) - E(t) + ENERGY_SCALING -2.0 2.0 + SPIN_CONFIGURATION 1 1 ! (t) + SPIN_CONFIGURATION 1 2 ! (m) + &END LOW_SPIN_ROKS &MGRID CUTOFF 280 &END MGRID &QS &END QS &SCF - EPS_SCF 1.0E-6 + EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 10 + MAX_SCF 10 SCF_GUESS ATOMIC - &OT - ROTATION - &END - &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 1 - &END + &OT + ROTATION + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 1 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 @@ -43,13 +44,13 @@ &CELL ABC 4.0 4.0 6.0 &END CELL - &KIND O - BASIS_SET DZVP-GTH - POTENTIAL GTH-PADE-q6 - &END KIND &COORD O 0.000000 0.000000 0.608000 O 0.000000 0.000000 -0.608000 &END COORD + &KIND O + BASIS_SET DZVP-GTH + POTENTIAL GTH-PADE-q6 + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-lsroks/ch2o_hf.inp b/tests/QS/regtest-lsroks/ch2o_hf.inp index 8637254bd4..deb237dada 100644 --- a/tests/QS/regtest-lsroks/ch2o_hf.inp +++ b/tests/QS/regtest-lsroks/ch2o_hf.inp @@ -1,81 +1,73 @@ &GLOBAL + PRINT_LEVEL low PROJECT ch2o RUN_TYPE geo_opt - PRINT_LEVEL low &END GLOBAL + &MOTION &GEO_OPT - MAX_ITER 1 - &END -&END + MAX_ITER 1 + &END GEO_OPT +&END MOTION &FORCE_EVAL METHOD Quickstep - &DFT BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM + MULTIPLICITY 3 POTENTIAL_FILE_NAME POTENTIAL - ROKS - MULTIPLICITY 3 &LOW_SPIN_ROKS - ENERGY_SCALING -2.0 2.0 - SPIN_CONFIGURATION 1 1 - SPIN_CONFIGURATION 1 2 - &END - + ENERGY_SCALING -2.0 2.0 + SPIN_CONFIGURATION 1 1 + SPIN_CONFIGURATION 1 2 + &END LOW_SPIN_ROKS &MGRID CUTOFF 200 &END MGRID - + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - &SCF - SCF_GUESS ATOMIC - EPS_SCF 5.0E-6 - MAX_SCF 20 - &OT - MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE_INVERSE - STEPSIZE 0.1 - ROTATION - &END - &OUTER_SCF - EPS_SCF 5.0E-6 - MAX_SCF 5 - &END + EPS_SCF 5.0E-6 + MAX_SCF 20 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + ROTATION + STEPSIZE 0.1 + &END OT + &OUTER_SCF + EPS_SCF 5.0E-6 + MAX_SCF 5 + &END OUTER_SCF &END SCF - &XC -# &XC_FUNCTIONAL PBE0 -# &END XC_FUNCTIONAL - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF &END HF + # &XC_FUNCTIONAL PBE0 + # &END XC_FUNCTIONAL + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC - &POISSON - POISSON_SOLVER MT - PERIODIC NONE - &END POISSON &END DFT - &SUBSYS &CELL ABC 4.0 4.0 4.0 PERIODIC NONE &END CELL - &COORD - O 0.9588431900 1.1234806613 1.8643358699 - C 1.0045827842 1.0372747429 0.6713062328 - H 1.0304990091 1.9328340670 0.0202209074 - H 1.0234151411 0.0574091066 0.1554705073 + O 0.9588431900 1.1234806613 1.8643358699 + C 1.0045827842 1.0372747429 0.6713062328 + H 1.0304990091 1.9328340670 0.0202209074 + H 1.0234151411 0.0574091066 0.1554705073 &END COORD - &KIND O BASIS_SET cFIT3 POTENTIAL GTH-PBE-q6 diff --git a/tests/QS/regtest-lsroks/ch2o_rs.inp b/tests/QS/regtest-lsroks/ch2o_rs.inp index 16c96b6549..c96d8d37d5 100644 --- a/tests/QS/regtest-lsroks/ch2o_rs.inp +++ b/tests/QS/regtest-lsroks/ch2o_rs.inp @@ -1,71 +1,63 @@ &GLOBAL + PRINT_LEVEL low PROJECT ch2o RUN_TYPE geo_opt - PRINT_LEVEL low &END GLOBAL + &MOTION &GEO_OPT - MAX_ITER 1 - &END -&END + MAX_ITER 1 + &END GEO_OPT +&END MOTION &FORCE_EVAL METHOD Quickstep - &DFT BASIS_SET_FILE_NAME BASIS_SET + MULTIPLICITY 3 POTENTIAL_FILE_NAME POTENTIAL - ROKS - MULTIPLICITY 3 &LOW_SPIN_ROKS - ENERGY_SCALING -2.0 2.0 - SPIN_CONFIGURATION 1 1 - SPIN_CONFIGURATION 1 2 - &END - + ENERGY_SCALING -2.0 2.0 + SPIN_CONFIGURATION 1 1 + SPIN_CONFIGURATION 1 2 + &END LOW_SPIN_ROKS &MGRID CUTOFF 200 &END MGRID - &QS METHOD GPW &END QS - &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-4 - MAX_SCF 20 - &OT - MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE_INVERSE - STEPSIZE 0.1 - ROTATION - &END - &OUTER_SCF - EPS_SCF 1.0E-4 - MAX_SCF 5 - &END + EPS_SCF 1.0E-4 + MAX_SCF 20 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + ROTATION + STEPSIZE 0.1 + &END OT + &OUTER_SCF + EPS_SCF 1.0E-4 + MAX_SCF 5 + &END OUTER_SCF &END SCF - &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT - &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL - &COORD - O 0.9588431900 1.1234806613 1.8643358699 - C 1.0045827842 1.0372747429 0.6713062328 - H 1.0304990091 1.9328340670 0.0202209074 - H 1.0234151411 0.0574091066 0.1554705073 + O 0.9588431900 1.1234806613 1.8643358699 + C 1.0045827842 1.0372747429 0.6713062328 + H 1.0304990091 1.9328340670 0.0202209074 + H 1.0234151411 0.0574091066 0.1554705073 &END COORD - &KIND O BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q6 diff --git a/tests/QS/regtest-lvlshift/c2h2-gpw-inverse.inp b/tests/QS/regtest-lvlshift/c2h2-gpw-inverse.inp index c585b4397f..4648c7e813 100644 --- a/tests/QS/regtest-lvlshift/c2h2-gpw-inverse.inp +++ b/tests/QS/regtest-lvlshift/c2h2-gpw-inverse.inp @@ -1,72 +1,60 @@ &GLOBAL + PRINT_LEVEL low PROJECT c2h2-gpw-inverse RUN_TYPE energy - PRINT_LEVEL low &END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS MULTIPLICITY 1 - + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID - - &QS - METHOD gpw - &END QS - &POISSON PERIODIC none POISSON_SOLVER wavelet &END POISSON - + &PRINT + &MO on + EIGENVALUES .true. + &END MO + &END PRINT + &QS + METHOD gpw + &END QS &SCF - MAX_SCF 30 - EPS_SCF 1e-6 - SCF_GUESS atomic - CHOLESKY inverse + CHOLESKY inverse + EPS_SCF 1e-6 LEVEL_SHIFT 0.2 + MAX_SCF 30 + SCF_GUESS atomic &END SCF - &XC &XC_FUNCTIONAL pbe &END XC_FUNCTIONAL &END XC - - &PRINT - &MO on - EIGENVALUES .true. - &END MO - &END PRINT &END DFT - &SUBSYS &CELL ABC 8.0 8.0 8.0 PERIODIC none &END CELL - &COORD - C 4.0000007567 4.0000007567 4.6040473631 - C 4.0000007563 4.0000007563 3.3959518200 - H 3.9999993927 3.9999993927 5.6739482752 - H 3.9999993905 3.9999993905 2.3260506143 + C 4.0000007567 4.0000007567 4.6040473631 + C 4.0000007563 4.0000007563 3.3959518200 + H 3.9999993927 3.9999993927 5.6739482752 + H 3.9999993905 3.9999993905 2.3260506143 &END COORD - &KIND H BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q1 &END KIND - &KIND C BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q4 &END KIND &END SUBSYS - &END FORCE_EVAL diff --git a/tests/QS/regtest-lvlshift/c2h2-gpw-off.inp b/tests/QS/regtest-lvlshift/c2h2-gpw-off.inp index 4459a67819..595156920c 100644 --- a/tests/QS/regtest-lvlshift/c2h2-gpw-off.inp +++ b/tests/QS/regtest-lvlshift/c2h2-gpw-off.inp @@ -1,72 +1,60 @@ &GLOBAL + PRINT_LEVEL low PROJECT c2h2-gpw-off RUN_TYPE energy - PRINT_LEVEL low &END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS MULTIPLICITY 1 - + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID - - &QS - METHOD gpw - &END QS - &POISSON PERIODIC none POISSON_SOLVER wavelet &END POISSON - + &PRINT + &MO on + EIGENVALUES .true. + &END MO + &END PRINT + &QS + METHOD gpw + &END QS &SCF - MAX_SCF 30 - EPS_SCF 1e-6 - SCF_GUESS atomic - CHOLESKY off + CHOLESKY off + EPS_SCF 1e-6 LEVEL_SHIFT 0.2 + MAX_SCF 30 + SCF_GUESS atomic &END SCF - &XC &XC_FUNCTIONAL pbe &END XC_FUNCTIONAL &END XC - - &PRINT - &MO on - EIGENVALUES .true. - &END MO - &END PRINT &END DFT - &SUBSYS &CELL ABC 8.0 8.0 8.0 PERIODIC none &END CELL - &COORD - C 4.0000007567 4.0000007567 4.6040473631 - C 4.0000007563 4.0000007563 3.3959518200 - H 3.9999993927 3.9999993927 5.6739482752 - H 3.9999993905 3.9999993905 2.3260506143 + C 4.0000007567 4.0000007567 4.6040473631 + C 4.0000007563 4.0000007563 3.3959518200 + H 3.9999993927 3.9999993927 5.6739482752 + H 3.9999993905 3.9999993905 2.3260506143 &END COORD - &KIND H BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q1 &END KIND - &KIND C BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q4 &END KIND &END SUBSYS - &END FORCE_EVAL diff --git a/tests/QS/regtest-lvlshift/c2h2-gpw-reduce.inp b/tests/QS/regtest-lvlshift/c2h2-gpw-reduce.inp index be123ebd7e..6c6384c92b 100644 --- a/tests/QS/regtest-lvlshift/c2h2-gpw-reduce.inp +++ b/tests/QS/regtest-lvlshift/c2h2-gpw-reduce.inp @@ -1,72 +1,60 @@ &GLOBAL + PRINT_LEVEL low PROJECT c2h2-gpw-reduce RUN_TYPE energy - PRINT_LEVEL low &END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS MULTIPLICITY 1 - + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID - - &QS - METHOD gpw - &END QS - &POISSON PERIODIC none POISSON_SOLVER wavelet &END POISSON - + &PRINT + &MO on + EIGENVALUES .true. + &END MO + &END PRINT + &QS + METHOD gpw + &END QS &SCF - MAX_SCF 30 - EPS_SCF 1e-6 - SCF_GUESS atomic - CHOLESKY reduce + CHOLESKY reduce + EPS_SCF 1e-6 LEVEL_SHIFT 0.2 + MAX_SCF 30 + SCF_GUESS atomic &END SCF - &XC &XC_FUNCTIONAL pbe &END XC_FUNCTIONAL &END XC - - &PRINT - &MO on - EIGENVALUES .true. - &END MO - &END PRINT &END DFT - &SUBSYS &CELL ABC 8.0 8.0 8.0 PERIODIC none &END CELL - &COORD - C 4.0000007567 4.0000007567 4.6040473631 - C 4.0000007563 4.0000007563 3.3959518200 - H 3.9999993927 3.9999993927 5.6739482752 - H 3.9999993905 3.9999993905 2.3260506143 + C 4.0000007567 4.0000007567 4.6040473631 + C 4.0000007563 4.0000007563 3.3959518200 + H 3.9999993927 3.9999993927 5.6739482752 + H 3.9999993905 3.9999993905 2.3260506143 &END COORD - &KIND H BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q1 &END KIND - &KIND C BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q4 &END KIND &END SUBSYS - &END FORCE_EVAL diff --git a/tests/QS/regtest-lvlshift/c2h2-gpw-restore.inp b/tests/QS/regtest-lvlshift/c2h2-gpw-restore.inp index 397f2a5cf0..0118fce8b0 100644 --- a/tests/QS/regtest-lvlshift/c2h2-gpw-restore.inp +++ b/tests/QS/regtest-lvlshift/c2h2-gpw-restore.inp @@ -1,72 +1,60 @@ &GLOBAL + PRINT_LEVEL low PROJECT c2h2-gpw-restore RUN_TYPE energy - PRINT_LEVEL low &END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS MULTIPLICITY 1 - + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID - - &QS - METHOD gpw - &END QS - &POISSON PERIODIC none POISSON_SOLVER wavelet &END POISSON - + &PRINT + &MO on + EIGENVALUES .true. + &END MO + &END PRINT + &QS + METHOD gpw + &END QS &SCF - MAX_SCF 30 - EPS_SCF 1e-6 - SCF_GUESS atomic - CHOLESKY restore + CHOLESKY restore + EPS_SCF 1e-6 LEVEL_SHIFT 0.2 + MAX_SCF 30 + SCF_GUESS atomic &END SCF - &XC &XC_FUNCTIONAL pbe &END XC_FUNCTIONAL &END XC - - &PRINT - &MO on - EIGENVALUES .true. - &END MO - &END PRINT &END DFT - &SUBSYS &CELL ABC 8.0 8.0 8.0 PERIODIC none &END CELL - &COORD - C 4.0000007567 4.0000007567 4.6040473631 - C 4.0000007563 4.0000007563 3.3959518200 - H 3.9999993927 3.9999993927 5.6739482752 - H 3.9999993905 3.9999993905 2.3260506143 + C 4.0000007567 4.0000007567 4.6040473631 + C 4.0000007563 4.0000007563 3.3959518200 + H 3.9999993927 3.9999993927 5.6739482752 + H 3.9999993905 3.9999993905 2.3260506143 &END COORD - &KIND H BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q1 &END KIND - &KIND C BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q4 &END KIND &END SUBSYS - &END FORCE_EVAL diff --git a/tests/QS/regtest-md-extrap/extrap-1-far.inp b/tests/QS/regtest-md-extrap/extrap-1-far.inp index b8e1af23eb..67145d9878 100644 --- a/tests/QS/regtest-md-extrap/extrap-1-far.inp +++ b/tests/QS/regtest-md-extrap/extrap-1-far.inp @@ -1,17 +1,19 @@ &GLOBAL + PRINT_LEVEL MEDIUM PROJECT extrap-1-far RUN_TYPE MD - PRINT_LEVEL MEDIUM -trace f + TRACE f &END GLOBAL + &MOTION &MD ENSEMBLE NVE STEPS 2 - TIMESTEP 1.0 TEMPERATURE 300.0 + TIMESTEP 1.0 &END MD &END MOTION + &FORCE_EVAL METHOD QS &DFT @@ -21,9 +23,9 @@ trace f CUTOFF 120 &END MGRID &QS - EXTRAPOLATION USE_PREV_P EPS_DEFAULT 1.0E-5 EPS_FILTER_MATRIX 0.0e0 + EXTRAPOLATION USE_PREV_P &END QS &SCF SCF_GUESS ATOMIC @@ -38,21 +40,13 @@ trace f ABC 15 4 4 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - O 7.500000 0.000000 -0.065587 - H 7.500000 -0.757136 0.520545 - H 7.500000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + O 7.500000 0.000000 -0.065587 + H 7.500000 -0.757136 0.520545 + H 7.500000 0.757136 0.520545 &END COORD - &VELOCITY - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - &END &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 @@ -61,5 +55,13 @@ trace f BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q6 &END KIND + &VELOCITY + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + &END VELOCITY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-md-extrap/extrap-1.inp b/tests/QS/regtest-md-extrap/extrap-1.inp index 6a87ee1717..1de5d659e1 100644 --- a/tests/QS/regtest-md-extrap/extrap-1.inp +++ b/tests/QS/regtest-md-extrap/extrap-1.inp @@ -1,17 +1,19 @@ &GLOBAL + PRINT_LEVEL MEDIUM PROJECT extrap-1 RUN_TYPE MD - PRINT_LEVEL MEDIUM -trace f + TRACE f &END GLOBAL + &MOTION &MD ENSEMBLE NVE STEPS 2 - TIMESTEP 1.0 TEMPERATURE 300.0 + TIMESTEP 1.0 &END MD &END MOTION + &FORCE_EVAL METHOD QS &DFT @@ -21,9 +23,9 @@ trace f CUTOFF 120 &END MGRID &QS - EXTRAPOLATION USE_PREV_P EPS_DEFAULT 1.0E-5 EPS_FILTER_MATRIX 0.0e0 + EXTRAPOLATION USE_PREV_P &END QS &SCF SCF_GUESS ATOMIC @@ -38,21 +40,13 @@ trace f ABC 15 4 4 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - O 1.000000 0.000000 -0.065587 - H 1.000000 -0.757136 0.520545 - H 1.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + O 1.000000 0.000000 -0.065587 + H 1.000000 -0.757136 0.520545 + H 1.000000 0.757136 0.520545 &END COORD - &VELOCITY - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - &END &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 @@ -61,5 +55,13 @@ trace f BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q6 &END KIND + &VELOCITY + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + &END VELOCITY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-md-extrap/extrap-10-far.inp b/tests/QS/regtest-md-extrap/extrap-10-far.inp index f8dbba45e2..a6784545c8 100644 --- a/tests/QS/regtest-md-extrap/extrap-10-far.inp +++ b/tests/QS/regtest-md-extrap/extrap-10-far.inp @@ -1,16 +1,18 @@ &GLOBAL + PRINT_LEVEL MEDIUM PROJECT extrap-10-far RUN_TYPE MD - PRINT_LEVEL MEDIUM &END GLOBAL + &MOTION &MD ENSEMBLE NVE STEPS 2 - TIMESTEP 1.0 TEMPERATURE 300.0 + TIMESTEP 1.0 &END MD &END MOTION + &FORCE_EVAL METHOD QS &DFT @@ -20,9 +22,9 @@ CUTOFF 120 &END MGRID &QS - EXTRAPOLATION ASPC EPS_DEFAULT 1.0E-5 EPS_FILTER_MATRIX 0.0e0 + EXTRAPOLATION ASPC &END QS &SCF SCF_GUESS ATOMIC @@ -37,21 +39,13 @@ ABC 15 4 4 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - O 7.500000 0.000000 -0.065587 - H 7.500000 -0.757136 0.520545 - H 7.500000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + O 7.500000 0.000000 -0.065587 + H 7.500000 -0.757136 0.520545 + H 7.500000 0.757136 0.520545 &END COORD - &VELOCITY - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - &END &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 @@ -60,5 +54,13 @@ BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q6 &END KIND + &VELOCITY + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + &END VELOCITY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-md-extrap/extrap-10.inp b/tests/QS/regtest-md-extrap/extrap-10.inp index 2bdc2c8d17..d3d93507d1 100644 --- a/tests/QS/regtest-md-extrap/extrap-10.inp +++ b/tests/QS/regtest-md-extrap/extrap-10.inp @@ -1,16 +1,18 @@ &GLOBAL + PRINT_LEVEL MEDIUM PROJECT extrap-10 RUN_TYPE MD - PRINT_LEVEL MEDIUM &END GLOBAL + &MOTION &MD ENSEMBLE NVE STEPS 2 - TIMESTEP 1.0 TEMPERATURE 300.0 + TIMESTEP 1.0 &END MD &END MOTION + &FORCE_EVAL METHOD QS &DFT @@ -20,9 +22,9 @@ CUTOFF 120 &END MGRID &QS - EXTRAPOLATION ASPC EPS_DEFAULT 1.0E-5 EPS_FILTER_MATRIX 0.0e0 + EXTRAPOLATION ASPC &END QS &SCF SCF_GUESS ATOMIC @@ -37,21 +39,13 @@ ABC 15 4 4 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - O 1.000000 0.000000 -0.065587 - H 1.000000 -0.757136 0.520545 - H 1.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + O 1.000000 0.000000 -0.065587 + H 1.000000 -0.757136 0.520545 + H 1.000000 0.757136 0.520545 &END COORD - &VELOCITY - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - &END &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 @@ -60,5 +54,13 @@ BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q6 &END KIND + &VELOCITY + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + &END VELOCITY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-md-extrap/extrap-2-far.inp b/tests/QS/regtest-md-extrap/extrap-2-far.inp index 2f082a958c..b6b2cc826b 100644 --- a/tests/QS/regtest-md-extrap/extrap-2-far.inp +++ b/tests/QS/regtest-md-extrap/extrap-2-far.inp @@ -1,16 +1,18 @@ &GLOBAL + PRINT_LEVEL MEDIUM PROJECT extrap-2-far RUN_TYPE MD - PRINT_LEVEL MEDIUM &END GLOBAL + &MOTION &MD ENSEMBLE NVE STEPS 2 - TIMESTEP 1.0 TEMPERATURE 300.0 + TIMESTEP 1.0 &END MD &END MOTION + &FORCE_EVAL METHOD QS &DFT @@ -20,9 +22,9 @@ CUTOFF 120 &END MGRID &QS - EXTRAPOLATION LINEAR_P EPS_DEFAULT 1.0E-5 EPS_FILTER_MATRIX 0.0e0 + EXTRAPOLATION LINEAR_P &END QS &SCF SCF_GUESS ATOMIC @@ -37,21 +39,13 @@ ABC 15 4 4 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - O 7.500000 0.000000 -0.065587 - H 7.500000 -0.757136 0.520545 - H 7.500000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + O 7.500000 0.000000 -0.065587 + H 7.500000 -0.757136 0.520545 + H 7.500000 0.757136 0.520545 &END COORD - &VELOCITY - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - &END &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 @@ -60,5 +54,13 @@ BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q6 &END KIND + &VELOCITY + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + &END VELOCITY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-md-extrap/extrap-2.inp b/tests/QS/regtest-md-extrap/extrap-2.inp index 69c06f0eac..9b09447dcd 100644 --- a/tests/QS/regtest-md-extrap/extrap-2.inp +++ b/tests/QS/regtest-md-extrap/extrap-2.inp @@ -1,16 +1,18 @@ &GLOBAL + PRINT_LEVEL MEDIUM PROJECT extrap-2 RUN_TYPE MD - PRINT_LEVEL MEDIUM &END GLOBAL + &MOTION &MD ENSEMBLE NVE STEPS 2 - TIMESTEP 1.0 TEMPERATURE 300.0 + TIMESTEP 1.0 &END MD &END MOTION + &FORCE_EVAL METHOD QS &DFT @@ -20,9 +22,9 @@ CUTOFF 120 &END MGRID &QS - EXTRAPOLATION LINEAR_P EPS_DEFAULT 1.0E-5 EPS_FILTER_MATRIX 0.0e0 + EXTRAPOLATION LINEAR_P &END QS &SCF SCF_GUESS ATOMIC @@ -37,21 +39,13 @@ ABC 15 4 4 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - O 1.000000 0.000000 -0.065587 - H 1.000000 -0.757136 0.520545 - H 1.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + O 1.000000 0.000000 -0.065587 + H 1.000000 -0.757136 0.520545 + H 1.000000 0.757136 0.520545 &END COORD - &VELOCITY - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - &END &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 @@ -60,5 +54,13 @@ BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q6 &END KIND + &VELOCITY + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + &END VELOCITY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-md-extrap/extrap-3-far.inp b/tests/QS/regtest-md-extrap/extrap-3-far.inp index aced30baa2..12b51bf69e 100644 --- a/tests/QS/regtest-md-extrap/extrap-3-far.inp +++ b/tests/QS/regtest-md-extrap/extrap-3-far.inp @@ -1,16 +1,18 @@ &GLOBAL + PRINT_LEVEL MEDIUM PROJECT extrap-3-far RUN_TYPE MD - PRINT_LEVEL MEDIUM &END GLOBAL + &MOTION &MD ENSEMBLE NVE STEPS 2 - TIMESTEP 1.0 TEMPERATURE 300.0 + TIMESTEP 1.0 &END MD &END MOTION + &FORCE_EVAL METHOD QS &DFT @@ -20,9 +22,9 @@ CUTOFF 120 &END MGRID &QS - EXTRAPOLATION LINEAR_PS EPS_DEFAULT 1.0E-5 EPS_FILTER_MATRIX 0.0e0 + EXTRAPOLATION LINEAR_PS &END QS &SCF SCF_GUESS ATOMIC @@ -37,21 +39,13 @@ ABC 15 4 4 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - O 7.500000 0.000000 -0.065587 - H 7.500000 -0.757136 0.520545 - H 7.500000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + O 7.500000 0.000000 -0.065587 + H 7.500000 -0.757136 0.520545 + H 7.500000 0.757136 0.520545 &END COORD - &VELOCITY - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - &END &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 @@ -60,5 +54,13 @@ BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q6 &END KIND + &VELOCITY + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + &END VELOCITY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-md-extrap/extrap-3.inp b/tests/QS/regtest-md-extrap/extrap-3.inp index ecb45bd224..05d43d5303 100644 --- a/tests/QS/regtest-md-extrap/extrap-3.inp +++ b/tests/QS/regtest-md-extrap/extrap-3.inp @@ -1,16 +1,18 @@ &GLOBAL + PRINT_LEVEL MEDIUM PROJECT extrap-3 RUN_TYPE MD - PRINT_LEVEL MEDIUM &END GLOBAL + &MOTION &MD ENSEMBLE NVE STEPS 2 - TIMESTEP 1.0 TEMPERATURE 300.0 + TIMESTEP 1.0 &END MD &END MOTION + &FORCE_EVAL METHOD QS &DFT @@ -20,9 +22,9 @@ CUTOFF 120 &END MGRID &QS - EXTRAPOLATION LINEAR_PS EPS_DEFAULT 1.0E-5 EPS_FILTER_MATRIX 0.0e0 + EXTRAPOLATION LINEAR_PS &END QS &SCF SCF_GUESS ATOMIC @@ -37,21 +39,13 @@ ABC 15 4 4 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - O 1.000000 0.000000 -0.065587 - H 1.000000 -0.757136 0.520545 - H 1.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + O 1.000000 0.000000 -0.065587 + H 1.000000 -0.757136 0.520545 + H 1.000000 0.757136 0.520545 &END COORD - &VELOCITY - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - &END &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 @@ -60,5 +54,13 @@ BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q6 &END KIND + &VELOCITY + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + &END VELOCITY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-md-extrap/extrap-4-far.inp b/tests/QS/regtest-md-extrap/extrap-4-far.inp index 478647e845..edfcad7db8 100644 --- a/tests/QS/regtest-md-extrap/extrap-4-far.inp +++ b/tests/QS/regtest-md-extrap/extrap-4-far.inp @@ -1,16 +1,18 @@ &GLOBAL + PRINT_LEVEL MEDIUM PROJECT extrap-4-far RUN_TYPE MD - PRINT_LEVEL MEDIUM &END GLOBAL + &MOTION &MD ENSEMBLE NVE STEPS 2 - TIMESTEP 1.0 TEMPERATURE 300.0 + TIMESTEP 1.0 &END MD &END MOTION + &FORCE_EVAL METHOD QS &DFT @@ -20,9 +22,9 @@ CUTOFF 120 &END MGRID &QS - EXTRAPOLATION LINEAR_WF EPS_DEFAULT 1.0E-5 EPS_FILTER_MATRIX 0.0e0 + EXTRAPOLATION LINEAR_WF &END QS &SCF SCF_GUESS ATOMIC @@ -37,21 +39,13 @@ ABC 15 4 4 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - O 7.500000 0.000000 -0.065587 - H 7.500000 -0.757136 0.520545 - H 7.500000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + O 7.500000 0.000000 -0.065587 + H 7.500000 -0.757136 0.520545 + H 7.500000 0.757136 0.520545 &END COORD - &VELOCITY - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - &END &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 @@ -60,5 +54,13 @@ BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q6 &END KIND + &VELOCITY + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + &END VELOCITY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-md-extrap/extrap-4.inp b/tests/QS/regtest-md-extrap/extrap-4.inp index f9283d0354..e4bd8ecadc 100644 --- a/tests/QS/regtest-md-extrap/extrap-4.inp +++ b/tests/QS/regtest-md-extrap/extrap-4.inp @@ -1,15 +1,15 @@ &GLOBAL + PRINT_LEVEL MEDIUM PROJECT extrap-4 RUN_TYPE MD - PRINT_LEVEL MEDIUM &END GLOBAL &MOTION &MD ENSEMBLE NVE STEPS 2 - TIMESTEP 1.0 TEMPERATURE 300.0 + TIMESTEP 1.0 &END MD &END MOTION @@ -22,13 +22,13 @@ CUTOFF 120 &END MGRID &QS - EXTRAPOLATION LINEAR_WF EPS_DEFAULT 1.0E-5 EPS_FILTER_MATRIX 0.0e0 + EXTRAPOLATION LINEAR_WF &END QS &SCF - SCF_GUESS ATOMIC MAX_SCF 25 + SCF_GUESS ATOMIC &MIXING ALPHA 0.2 &END MIXING @@ -50,14 +50,6 @@ H 1.000000 -0.757136 0.520545 H 1.000000 0.757136 0.520545 &END COORD - &VELOCITY - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - &END &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 @@ -66,5 +58,13 @@ BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q6 &END KIND + &VELOCITY + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + &END VELOCITY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-md-extrap/extrap-5-far.inp b/tests/QS/regtest-md-extrap/extrap-5-far.inp index 41b076321d..525b74655a 100644 --- a/tests/QS/regtest-md-extrap/extrap-5-far.inp +++ b/tests/QS/regtest-md-extrap/extrap-5-far.inp @@ -1,16 +1,18 @@ &GLOBAL + PRINT_LEVEL MEDIUM PROJECT extrap-5-far RUN_TYPE MD - PRINT_LEVEL MEDIUM &END GLOBAL + &MOTION &MD ENSEMBLE NVE STEPS 2 - TIMESTEP 1.0 TEMPERATURE 300.0 + TIMESTEP 1.0 &END MD &END MOTION + &FORCE_EVAL METHOD QS &DFT @@ -20,9 +22,9 @@ CUTOFF 120 &END MGRID &QS - EXTRAPOLATION PS EPS_DEFAULT 1.0E-5 EPS_FILTER_MATRIX 0.0e0 + EXTRAPOLATION PS &END QS &SCF SCF_GUESS ATOMIC @@ -37,21 +39,13 @@ ABC 15 4 4 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - O 7.500000 0.000000 -0.065587 - H 7.500000 -0.757136 0.520545 - H 7.500000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + O 7.500000 0.000000 -0.065587 + H 7.500000 -0.757136 0.520545 + H 7.500000 0.757136 0.520545 &END COORD - &VELOCITY - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - &END &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 @@ -60,5 +54,13 @@ BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q6 &END KIND + &VELOCITY + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + &END VELOCITY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-md-extrap/extrap-5.inp b/tests/QS/regtest-md-extrap/extrap-5.inp index fe36392433..43f7ae1b1c 100644 --- a/tests/QS/regtest-md-extrap/extrap-5.inp +++ b/tests/QS/regtest-md-extrap/extrap-5.inp @@ -1,16 +1,18 @@ &GLOBAL + PRINT_LEVEL MEDIUM PROJECT extrap-5 RUN_TYPE MD - PRINT_LEVEL MEDIUM &END GLOBAL + &MOTION &MD ENSEMBLE NVE STEPS 2 - TIMESTEP 1.0 TEMPERATURE 300.0 + TIMESTEP 1.0 &END MD &END MOTION + &FORCE_EVAL METHOD QS &DFT @@ -20,9 +22,9 @@ CUTOFF 120 &END MGRID &QS - EXTRAPOLATION PS EPS_DEFAULT 1.0E-5 EPS_FILTER_MATRIX 0.0e0 + EXTRAPOLATION PS &END QS &SCF SCF_GUESS ATOMIC @@ -37,21 +39,13 @@ ABC 15 4 4 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - O 1.000000 0.000000 -0.065587 - H 1.000000 -0.757136 0.520545 - H 1.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + O 1.000000 0.000000 -0.065587 + H 1.000000 -0.757136 0.520545 + H 1.000000 0.757136 0.520545 &END COORD - &VELOCITY - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - &END &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 @@ -60,5 +54,13 @@ BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q6 &END KIND + &VELOCITY + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + &END VELOCITY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-md-extrap/extrap-6-far.inp b/tests/QS/regtest-md-extrap/extrap-6-far.inp index 31a1c14ca1..c2b8e58293 100644 --- a/tests/QS/regtest-md-extrap/extrap-6-far.inp +++ b/tests/QS/regtest-md-extrap/extrap-6-far.inp @@ -1,16 +1,18 @@ &GLOBAL + PRINT_LEVEL MEDIUM PROJECT extrap-6-far RUN_TYPE MD - PRINT_LEVEL MEDIUM &END GLOBAL + &MOTION &MD ENSEMBLE NVE STEPS 2 - TIMESTEP 1.0 TEMPERATURE 300.0 + TIMESTEP 1.0 &END MD &END MOTION + &FORCE_EVAL METHOD QS &DFT @@ -20,9 +22,9 @@ CUTOFF 120 &END MGRID &QS - EXTRAPOLATION USE_GUESS EPS_DEFAULT 1.0E-5 EPS_FILTER_MATRIX 0.0e0 + EXTRAPOLATION USE_GUESS &END QS &SCF SCF_GUESS ATOMIC @@ -37,21 +39,13 @@ ABC 15 4 4 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - O 7.500000 0.000000 -0.065587 - H 7.500000 -0.757136 0.520545 - H 7.500000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + O 7.500000 0.000000 -0.065587 + H 7.500000 -0.757136 0.520545 + H 7.500000 0.757136 0.520545 &END COORD - &VELOCITY - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - &END &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 @@ -60,5 +54,13 @@ BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q6 &END KIND + &VELOCITY + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + &END VELOCITY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-md-extrap/extrap-6.inp b/tests/QS/regtest-md-extrap/extrap-6.inp index 27caadb64d..fbe006d555 100644 --- a/tests/QS/regtest-md-extrap/extrap-6.inp +++ b/tests/QS/regtest-md-extrap/extrap-6.inp @@ -1,16 +1,18 @@ &GLOBAL + PRINT_LEVEL MEDIUM PROJECT extrap-6 RUN_TYPE MD - PRINT_LEVEL MEDIUM &END GLOBAL + &MOTION &MD ENSEMBLE NVE STEPS 2 - TIMESTEP 1.0 TEMPERATURE 300.0 + TIMESTEP 1.0 &END MD &END MOTION + &FORCE_EVAL METHOD QS &DFT @@ -20,9 +22,9 @@ CUTOFF 120 &END MGRID &QS - EXTRAPOLATION USE_GUESS EPS_DEFAULT 1.0E-5 EPS_FILTER_MATRIX 0.0e0 + EXTRAPOLATION USE_GUESS &END QS &SCF SCF_GUESS ATOMIC @@ -37,21 +39,13 @@ ABC 15 4 4 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - O 1.000000 0.000000 -0.065587 - H 1.000000 -0.757136 0.520545 - H 1.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + O 1.000000 0.000000 -0.065587 + H 1.000000 -0.757136 0.520545 + H 1.000000 0.757136 0.520545 &END COORD - &VELOCITY - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - &END &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 @@ -60,5 +54,13 @@ BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q6 &END KIND + &VELOCITY + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + &END VELOCITY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-md-extrap/extrap-7-far.inp b/tests/QS/regtest-md-extrap/extrap-7-far.inp index a7ddcf76ea..3b24b0adaf 100644 --- a/tests/QS/regtest-md-extrap/extrap-7-far.inp +++ b/tests/QS/regtest-md-extrap/extrap-7-far.inp @@ -1,16 +1,18 @@ &GLOBAL + PRINT_LEVEL MEDIUM PROJECT extrap-7-far RUN_TYPE MD - PRINT_LEVEL MEDIUM &END GLOBAL + &MOTION &MD ENSEMBLE NVE STEPS 2 - TIMESTEP 1.0 TEMPERATURE 300.0 + TIMESTEP 1.0 &END MD &END MOTION + &FORCE_EVAL METHOD QS &DFT @@ -20,13 +22,13 @@ CUTOFF 120 &END MGRID &QS - EXTRAPOLATION USE_PREV_RHO_R EPS_DEFAULT 1.0E-5 EPS_FILTER_MATRIX 0.0e0 + EXTRAPOLATION USE_PREV_RHO_R &END QS &SCF + MAX_SCF 20 SCF_GUESS ATOMIC - max_scf 20 &END SCF &XC &XC_FUNCTIONAL Pade @@ -38,21 +40,13 @@ ABC 15 4 4 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - O 7.500000 0.000000 -0.065587 - H 7.500000 -0.757136 0.520545 - H 7.500000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + O 7.500000 0.000000 -0.065587 + H 7.500000 -0.757136 0.520545 + H 7.500000 0.757136 0.520545 &END COORD - &VELOCITY - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - &END &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 @@ -61,5 +55,13 @@ BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q6 &END KIND + &VELOCITY + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + &END VELOCITY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-md-extrap/extrap-7.inp b/tests/QS/regtest-md-extrap/extrap-7.inp index 3748e02b8d..aa74e0de7b 100644 --- a/tests/QS/regtest-md-extrap/extrap-7.inp +++ b/tests/QS/regtest-md-extrap/extrap-7.inp @@ -1,15 +1,15 @@ &GLOBAL + PRINT_LEVEL MEDIUM PROJECT extrap-7 RUN_TYPE MD - PRINT_LEVEL MEDIUM &END GLOBAL &MOTION &MD ENSEMBLE NVE STEPS 2 - TIMESTEP 1.0 TEMPERATURE 300.0 + TIMESTEP 1.0 &END MD &END MOTION @@ -22,13 +22,13 @@ CUTOFF 120 &END MGRID &QS - EXTRAPOLATION USE_PREV_RHO_R EPS_DEFAULT 1.0E-5 EPS_FILTER_MATRIX 0.0e0 + EXTRAPOLATION USE_PREV_RHO_R &END QS &SCF - SCF_GUESS ATOMIC MAX_SCF 25 + SCF_GUESS ATOMIC &MIXING ALPHA 0.2 &END MIXING @@ -50,14 +50,6 @@ H 1.000000 -0.757136 0.520545 H 1.000000 0.757136 0.520545 &END COORD - &VELOCITY - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - &END &KIND H BASIS_SET DZVP-GTH POTENTIAL GTH-PADE-q1 @@ -66,5 +58,13 @@ BASIS_SET DZVP-GTH POTENTIAL GTH-PADE-q6 &END KIND + &VELOCITY + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + &END VELOCITY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-md-extrap/extrap-8-far.inp b/tests/QS/regtest-md-extrap/extrap-8-far.inp index 5194e70c9d..6a764ea3c2 100644 --- a/tests/QS/regtest-md-extrap/extrap-8-far.inp +++ b/tests/QS/regtest-md-extrap/extrap-8-far.inp @@ -1,16 +1,18 @@ &GLOBAL + PRINT_LEVEL MEDIUM PROJECT extrap-8-far RUN_TYPE MD - PRINT_LEVEL MEDIUM &END GLOBAL + &MOTION &MD ENSEMBLE NVE STEPS 2 - TIMESTEP 1.0 TEMPERATURE 300.0 + TIMESTEP 1.0 &END MD &END MOTION + &FORCE_EVAL METHOD QS &DFT @@ -20,9 +22,9 @@ CUTOFF 120 &END MGRID &QS - EXTRAPOLATION USE_PREV_WF EPS_DEFAULT 1.0E-5 EPS_FILTER_MATRIX 0.0e0 + EXTRAPOLATION USE_PREV_WF &END QS &SCF SCF_GUESS ATOMIC @@ -37,21 +39,13 @@ ABC 15 4 4 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - O 7.500000 0.000000 -0.065587 - H 7.500000 -0.757136 0.520545 - H 7.500000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + O 7.500000 0.000000 -0.065587 + H 7.500000 -0.757136 0.520545 + H 7.500000 0.757136 0.520545 &END COORD - &VELOCITY - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - &END &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 @@ -60,5 +54,13 @@ BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q6 &END KIND + &VELOCITY + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + &END VELOCITY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-md-extrap/extrap-8.inp b/tests/QS/regtest-md-extrap/extrap-8.inp index 17c8689385..2850b0f461 100644 --- a/tests/QS/regtest-md-extrap/extrap-8.inp +++ b/tests/QS/regtest-md-extrap/extrap-8.inp @@ -1,16 +1,18 @@ &GLOBAL + PRINT_LEVEL MEDIUM PROJECT extrap-8 RUN_TYPE MD - PRINT_LEVEL MEDIUM &END GLOBAL + &MOTION &MD ENSEMBLE NVE STEPS 2 - TIMESTEP 1.0 TEMPERATURE 300.0 + TIMESTEP 1.0 &END MD &END MOTION + &FORCE_EVAL METHOD QS &DFT @@ -20,9 +22,9 @@ CUTOFF 120 &END MGRID &QS - EXTRAPOLATION USE_PREV_WF EPS_DEFAULT 1.0E-5 EPS_FILTER_MATRIX 0.0e0 + EXTRAPOLATION USE_PREV_WF &END QS &SCF SCF_GUESS ATOMIC @@ -37,21 +39,13 @@ ABC 15 4 4 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - O 1.000000 0.000000 -0.065587 - H 1.000000 -0.757136 0.520545 - H 1.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + O 1.000000 0.000000 -0.065587 + H 1.000000 -0.757136 0.520545 + H 1.000000 0.757136 0.520545 &END COORD - &VELOCITY - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - &END &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 @@ -60,5 +54,13 @@ BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q6 &END KIND + &VELOCITY + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + &END VELOCITY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-md-extrap/extrap-9-far.inp b/tests/QS/regtest-md-extrap/extrap-9-far.inp index 6dc1c1f016..bb3661176a 100644 --- a/tests/QS/regtest-md-extrap/extrap-9-far.inp +++ b/tests/QS/regtest-md-extrap/extrap-9-far.inp @@ -1,16 +1,18 @@ &GLOBAL + PRINT_LEVEL MEDIUM PROJECT extrap-9-far RUN_TYPE MD - PRINT_LEVEL MEDIUM &END GLOBAL + &MOTION &MD ENSEMBLE NVE STEPS 2 - TIMESTEP 1.0 TEMPERATURE 300.0 + TIMESTEP 1.0 &END MD &END MOTION + &FORCE_EVAL METHOD QS &DFT @@ -20,9 +22,9 @@ CUTOFF 120 &END MGRID &QS - EXTRAPOLATION FROZEN EPS_DEFAULT 1.0E-5 EPS_FILTER_MATRIX 0.0e0 + EXTRAPOLATION FROZEN &END QS &SCF SCF_GUESS ATOMIC @@ -37,21 +39,13 @@ ABC 15 4 4 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - O 7.500000 0.000000 -0.065587 - H 7.500000 -0.757136 0.520545 - H 7.500000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + O 7.500000 0.000000 -0.065587 + H 7.500000 -0.757136 0.520545 + H 7.500000 0.757136 0.520545 &END COORD - &VELOCITY - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - &END &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 @@ -60,5 +54,13 @@ BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q6 &END KIND + &VELOCITY + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + &END VELOCITY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-md-extrap/extrap-9.inp b/tests/QS/regtest-md-extrap/extrap-9.inp index b5744c2069..c3dadfa3b5 100644 --- a/tests/QS/regtest-md-extrap/extrap-9.inp +++ b/tests/QS/regtest-md-extrap/extrap-9.inp @@ -1,16 +1,18 @@ &GLOBAL + PRINT_LEVEL MEDIUM PROJECT extrap-9 RUN_TYPE MD - PRINT_LEVEL MEDIUM &END GLOBAL + &MOTION &MD ENSEMBLE NVE STEPS 2 - TIMESTEP 1.0 TEMPERATURE 300.0 + TIMESTEP 1.0 &END MD &END MOTION + &FORCE_EVAL METHOD QS &DFT @@ -20,9 +22,9 @@ CUTOFF 120 &END MGRID &QS - EXTRAPOLATION FROZEN EPS_DEFAULT 1.0E-5 EPS_FILTER_MATRIX 0.0e0 + EXTRAPOLATION FROZEN &END QS &SCF SCF_GUESS ATOMIC @@ -37,21 +39,13 @@ ABC 15 4 4 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - O 1.000000 0.000000 -0.065587 - H 1.000000 -0.757136 0.520545 - H 1.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + O 1.000000 0.000000 -0.065587 + H 1.000000 -0.757136 0.520545 + H 1.000000 0.757136 0.520545 &END COORD - &VELOCITY - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - &END &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 @@ -60,5 +54,13 @@ BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q6 &END KIND + &VELOCITY + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + &END VELOCITY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-md-lgvregion/langevin_regions-1.inp b/tests/QS/regtest-md-lgvregion/langevin_regions-1.inp index 2854ef0855..5c7bdf1230 100644 --- a/tests/QS/regtest-md-lgvregion/langevin_regions-1.inp +++ b/tests/QS/regtest-md-lgvregion/langevin_regions-1.inp @@ -1,23 +1,24 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT langevin_regions-1 RUN_TYPE MD - PRINT_LEVEL LOW &END GLOBAL + &MOTION &MD ENSEMBLE LANGEVIN STEPS 2 - TIMESTEP 0.5 TEMPERATURE 300.0 + TIMESTEP 0.5 &LANGEVIN GAMMA 0.01 &END LANGEVIN &THERMAL_REGION DO_LANGEVIN_DEFAULT F &DEFINE_REGION - TEMPERATURE 300.0 DO_LANGEVIN T - LIST 1..3 + LIST 1..3 + TEMPERATURE 300.0 &END DEFINE_REGION &PRINT &LANGEVIN_REGIONS @@ -32,6 +33,7 @@ # &END FIXED_ATOMS # &END CONSTRAINT &END MOTION + &FORCE_EVAL METHOD QS &DFT @@ -63,14 +65,6 @@ H 1.000000 -0.757136 0.520545 H 1.000000 0.757136 0.520545 &END COORD - &VELOCITY - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - &END &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 @@ -79,5 +73,13 @@ BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q6 &END KIND + &VELOCITY + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + &END VELOCITY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-md-lgvregion/langevin_regions-2.inp b/tests/QS/regtest-md-lgvregion/langevin_regions-2.inp index 15b26cf9f3..8e574e0562 100644 --- a/tests/QS/regtest-md-lgvregion/langevin_regions-2.inp +++ b/tests/QS/regtest-md-lgvregion/langevin_regions-2.inp @@ -1,23 +1,24 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT langevin_regions-2 RUN_TYPE MD - PRINT_LEVEL LOW &END GLOBAL + &MOTION &MD ENSEMBLE LANGEVIN STEPS 2 - TIMESTEP 0.5 TEMPERATURE 300.0 + TIMESTEP 0.5 &LANGEVIN GAMMA 0.01 &END LANGEVIN &THERMAL_REGION DO_LANGEVIN_DEFAULT T &DEFINE_REGION - TEMPERATURE 300.0 DO_LANGEVIN F - LIST 1..3 + LIST 1..3 + TEMPERATURE 300.0 &END DEFINE_REGION &PRINT &LANGEVIN_REGIONS @@ -32,6 +33,7 @@ # &END FIXED_ATOMS # &END CONSTRAINT &END MOTION + &FORCE_EVAL METHOD QS &DFT @@ -63,14 +65,6 @@ H 1.000000 -0.757136 0.520545 H 1.000000 0.757136 0.520545 &END COORD - &VELOCITY - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - &END &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 @@ -79,5 +73,13 @@ BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q6 &END KIND + &VELOCITY + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + &END VELOCITY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-md-lgvregion/langevin_regions-3.inp b/tests/QS/regtest-md-lgvregion/langevin_regions-3.inp index 7b919cae1b..2937163870 100644 --- a/tests/QS/regtest-md-lgvregion/langevin_regions-3.inp +++ b/tests/QS/regtest-md-lgvregion/langevin_regions-3.inp @@ -1,28 +1,29 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT langevin_regions-3 RUN_TYPE MD - PRINT_LEVEL LOW &END GLOBAL + &MOTION &MD ENSEMBLE LANGEVIN STEPS 2 - TIMESTEP 0.5 TEMPERATURE 300.0 + TIMESTEP 0.5 &LANGEVIN GAMMA 0.01 &END LANGEVIN &THERMAL_REGION DO_LANGEVIN_DEFAULT F &DEFINE_REGION - TEMPERATURE 300.0 DO_LANGEVIN T - LIST 1..2 + LIST 1..2 + TEMPERATURE 300.0 &END DEFINE_REGION &DEFINE_REGION - TEMPERATURE 300.0 DO_LANGEVIN T - LIST 3 + LIST 3 + TEMPERATURE 300.0 &END DEFINE_REGION &PRINT &LANGEVIN_REGIONS @@ -37,6 +38,7 @@ # &END FIXED_ATOMS # &END CONSTRAINT &END MOTION + &FORCE_EVAL METHOD QS &DFT @@ -68,14 +70,6 @@ H 1.000000 -0.757136 0.520545 H 1.000000 0.757136 0.520545 &END COORD - &VELOCITY - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - &END &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 @@ -84,5 +78,13 @@ BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q6 &END KIND + &VELOCITY + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + &END VELOCITY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-md-lgvregion/langevin_regions-4.inp b/tests/QS/regtest-md-lgvregion/langevin_regions-4.inp index d6a30d0bb9..78890d02fc 100644 --- a/tests/QS/regtest-md-lgvregion/langevin_regions-4.inp +++ b/tests/QS/regtest-md-lgvregion/langevin_regions-4.inp @@ -1,23 +1,30 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT langevin_regions-4 RUN_TYPE MD - PRINT_LEVEL LOW &END GLOBAL + &MOTION + &CONSTRAINT + &FIXED_ATOMS + COMPONENTS_TO_FIX XYZ + LIST 1..3 + &END FIXED_ATOMS + &END CONSTRAINT &MD ENSEMBLE LANGEVIN STEPS 2 - TIMESTEP 0.5 TEMPERATURE 300.0 + TIMESTEP 0.5 &LANGEVIN GAMMA 0.01 &END LANGEVIN &THERMAL_REGION DO_LANGEVIN_DEFAULT F &DEFINE_REGION - TEMPERATURE 300.0 DO_LANGEVIN T - LIST 4..6 + LIST 4..6 + TEMPERATURE 300.0 &END DEFINE_REGION &PRINT &LANGEVIN_REGIONS @@ -25,13 +32,8 @@ &END PRINT &END THERMAL_REGION &END MD - &CONSTRAINT - &FIXED_ATOMS - COMPONENTS_TO_FIX XYZ - LIST 1..3 - &END FIXED_ATOMS - &END CONSTRAINT &END MOTION + &FORCE_EVAL METHOD QS &DFT @@ -63,14 +65,6 @@ H 1.000000 -0.757136 0.520545 H 1.000000 0.757136 0.520545 &END COORD - &VELOCITY - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.0 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - 0.2 0.0 0.0 - &END &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 @@ -79,5 +73,13 @@ BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q6 &END KIND + &VELOCITY + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + 0.2 0.0 0.0 + &END VELOCITY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-md-lgvregion/langevin_regions-5.inp b/tests/QS/regtest-md-lgvregion/langevin_regions-5.inp index 881fdd6630..a6146a613e 100644 --- a/tests/QS/regtest-md-lgvregion/langevin_regions-5.inp +++ b/tests/QS/regtest-md-lgvregion/langevin_regions-5.inp @@ -1,35 +1,36 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT langevin_regions-5 RUN_TYPE MD - PRINT_LEVEL LOW &END GLOBAL + &MOTION &MD ENSEMBLE LANGEVIN STEPS 10 - TIMESTEP 0.5 TEMPERATURE 300.0 + TEMP_KIND TRUE + TIMESTEP 0.5 &LANGEVIN GAMMA 0.005 NOISY_GAMMA 0.0 &END LANGEVIN + &PRINT + &TEMP_KIND + &END TEMP_KIND + &END PRINT &THERMAL_REGION DO_LANGEVIN_DEFAULT T &DEFINE_REGION - TEMPERATURE 300.0 + LIST 2 3 5 6 NOISY_GAMMA_REGION 0.5 - LIST 2 3 5 6 + TEMPERATURE 300.0 &END DEFINE_REGION &PRINT &LANGEVIN_REGIONS &END LANGEVIN_REGIONS &END PRINT &END THERMAL_REGION - TEMP_KIND TRUE - &PRINT - &TEMP_KIND - &END - &END PRINT &END MD # &CONSTRAINT # &FIXED_ATOMS @@ -38,6 +39,7 @@ # &END FIXED_ATOMS # &END CONSTRAINT &END MOTION + &FORCE_EVAL METHOD QS &DFT @@ -57,11 +59,11 @@ SCF_GUESS ATOMIC &OT MINIMIZER DIIS - &END + &END OT &PRINT &RESTART OFF &END RESTART - &END + &END PRINT &END SCF &XC &XC_FUNCTIONAL Pade @@ -73,21 +75,13 @@ ABC 15 4 4 &END CELL &COORD -O -2.1851407219936667E+00 7.2967498238341422E-02 -7.2483003164188445E-02 -H -3.0734972313198958E+00 -2.1927059060618223E-01 2.2358930212544159E-01 -H -1.5744577208735295E+00 -3.7320462095633145E-01 5.2420670868046348E-01 -O 2.0176117296688392E+00 -2.2462506436145036E-01 -7.7000611000571109E-02 -H 1.8710559237997963E+00 -8.0936924831478196E-01 6.7628363454123130E-01 -H 2.0137774657932774E+00 6.7378234216598987E-01 2.3030804464356511E-01 + O -2.1851407219936667E+00 7.2967498238341422E-02 -7.2483003164188445E-02 + H -3.0734972313198958E+00 -2.1927059060618223E-01 2.2358930212544159E-01 + H -1.5744577208735295E+00 -3.7320462095633145E-01 5.2420670868046348E-01 + O 2.0176117296688392E+00 -2.2462506436145036E-01 -7.7000611000571109E-02 + H 1.8710559237997963E+00 -8.0936924831478196E-01 6.7628363454123130E-01 + H 2.0137774657932774E+00 6.7378234216598987E-01 2.3030804464356511E-01 &END COORD - &VELOCITY - 3.3439018996577570E-04 1.4110529033411730E-04 4.2695494810092514E-05 - 1.6543642712739382E-04 -2.5666057874127140E-04 -1.7017424099408598E-04 - -1.1172261880310327E-05 -2.2670051828177089E-04 -2.0687511758215679E-05 - -2.3013742237952512E-04 1.7493505065384676E-04 -1.4668858034330300E-04 - 1.6671934568516603E-05 2.6446788340866626E-04 2.1966873268873042E-04 - 5.5277429519875760E-04 1.3409949983208598E-04 -2.5867505574580238E-04 - &END VELOCITY &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 @@ -96,6 +90,13 @@ H 2.0137774657932774E+00 6.7378234216598987E-01 2.3030804464356511E-01 BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q6 &END KIND + &VELOCITY + 3.3439018996577570E-04 1.4110529033411730E-04 4.2695494810092514E-05 + 1.6543642712739382E-04 -2.5666057874127140E-04 -1.7017424099408598E-04 + -1.1172261880310327E-05 -2.2670051828177089E-04 -2.0687511758215679E-05 + -2.3013742237952512E-04 1.7493505065384676E-04 -1.4668858034330300E-04 + 1.6671934568516603E-05 2.6446788340866626E-04 2.1966873268873042E-04 + 5.5277429519875760E-04 1.3409949983208598E-04 -2.5867505574580238E-04 + &END VELOCITY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-md-lgvregion/langevin_regions-6.inp b/tests/QS/regtest-md-lgvregion/langevin_regions-6.inp index 3d2923074c..e08699457d 100644 --- a/tests/QS/regtest-md-lgvregion/langevin_regions-6.inp +++ b/tests/QS/regtest-md-lgvregion/langevin_regions-6.inp @@ -1,40 +1,41 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT langevin_regions-6 RUN_TYPE MD - PRINT_LEVEL LOW &END GLOBAL + &MOTION &MD ENSEMBLE LANGEVIN STEPS 10 - TIMESTEP 0.5 TEMPERATURE 300.0 + TEMP_KIND TRUE + TIMESTEP 0.5 &LANGEVIN GAMMA 0.005 NOISY_GAMMA 0.0 &END LANGEVIN + &PRINT + &TEMP_KIND + &END TEMP_KIND + &END PRINT &THERMAL_REGION DO_LANGEVIN_DEFAULT T &DEFINE_REGION - TEMPERATURE 300.0 + LIST 2 3 5 6 NOISY_GAMMA_REGION 0.5 - LIST 2 3 5 6 + TEMPERATURE 300.0 &END DEFINE_REGION &DEFINE_REGION - TEMPERATURE 300.0 + LIST 1 4 NOISY_GAMMA_REGION 0.1 - LIST 1 4 + TEMPERATURE 300.0 &END DEFINE_REGION &PRINT &LANGEVIN_REGIONS &END LANGEVIN_REGIONS &END PRINT &END THERMAL_REGION - TEMP_KIND TRUE - &PRINT - &TEMP_KIND - &END - &END PRINT &END MD # &CONSTRAINT # &FIXED_ATOMS @@ -43,6 +44,7 @@ # &END FIXED_ATOMS # &END CONSTRAINT &END MOTION + &FORCE_EVAL METHOD QS &DFT @@ -62,11 +64,11 @@ SCF_GUESS ATOMIC &OT MINIMIZER DIIS - &END + &END OT &PRINT &RESTART OFF &END RESTART - &END + &END PRINT &END SCF &XC &XC_FUNCTIONAL Pade @@ -78,21 +80,13 @@ ABC 15 4 4 &END CELL &COORD -O -2.1851407219936667E+00 7.2967498238341422E-02 -7.2483003164188445E-02 -H -3.0734972313198958E+00 -2.1927059060618223E-01 2.2358930212544159E-01 -H -1.5744577208735295E+00 -3.7320462095633145E-01 5.2420670868046348E-01 -O 2.0176117296688392E+00 -2.2462506436145036E-01 -7.7000611000571109E-02 -H 1.8710559237997963E+00 -8.0936924831478196E-01 6.7628363454123130E-01 -H 2.0137774657932774E+00 6.7378234216598987E-01 2.3030804464356511E-01 + O -2.1851407219936667E+00 7.2967498238341422E-02 -7.2483003164188445E-02 + H -3.0734972313198958E+00 -2.1927059060618223E-01 2.2358930212544159E-01 + H -1.5744577208735295E+00 -3.7320462095633145E-01 5.2420670868046348E-01 + O 2.0176117296688392E+00 -2.2462506436145036E-01 -7.7000611000571109E-02 + H 1.8710559237997963E+00 -8.0936924831478196E-01 6.7628363454123130E-01 + H 2.0137774657932774E+00 6.7378234216598987E-01 2.3030804464356511E-01 &END COORD - &VELOCITY - 3.3439018996577570E-04 1.4110529033411730E-04 4.2695494810092514E-05 - 1.6543642712739382E-04 -2.5666057874127140E-04 -1.7017424099408598E-04 - -1.1172261880310327E-05 -2.2670051828177089E-04 -2.0687511758215679E-05 - -2.3013742237952512E-04 1.7493505065384676E-04 -1.4668858034330300E-04 - 1.6671934568516603E-05 2.6446788340866626E-04 2.1966873268873042E-04 - 5.5277429519875760E-04 1.3409949983208598E-04 -2.5867505574580238E-04 - &END VELOCITY &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 @@ -101,6 +95,13 @@ H 2.0137774657932774E+00 6.7378234216598987E-01 2.3030804464356511E-01 BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q6 &END KIND + &VELOCITY + 3.3439018996577570E-04 1.4110529033411730E-04 4.2695494810092514E-05 + 1.6543642712739382E-04 -2.5666057874127140E-04 -1.7017424099408598E-04 + -1.1172261880310327E-05 -2.2670051828177089E-04 -2.0687511758215679E-05 + -2.3013742237952512E-04 1.7493505065384676E-04 -1.4668858034330300E-04 + 1.6671934568516603E-05 2.6446788340866626E-04 2.1966873268873042E-04 + 5.5277429519875760E-04 1.3409949983208598E-04 -2.5867505574580238E-04 + &END VELOCITY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-md-lgvregion/langevin_regions-7.inp b/tests/QS/regtest-md-lgvregion/langevin_regions-7.inp index 7a963f8389..7878c1e08f 100644 --- a/tests/QS/regtest-md-lgvregion/langevin_regions-7.inp +++ b/tests/QS/regtest-md-lgvregion/langevin_regions-7.inp @@ -1,39 +1,40 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT langevin_regions-7 RUN_TYPE MD - PRINT_LEVEL LOW &END GLOBAL + &MOTION &MD ENSEMBLE LANGEVIN STEPS 10 - TIMESTEP 0.5 TEMPERATURE 300.0 + # &THERMAL_REGION + # DO_LANGEVIN_DEFAULT T + # &DEFINE_REGION + # TEMPERATURE 300.0 + # NOISY_GAMMA_REGION 0.5 + # LIST 2 3 5 6 + # &END DEFINE_REGION + # &DEFINE_REGION + # TEMPERATURE 300.0 + # NOISY_GAMMA_REGION 0.1 + # LIST 1 4 + # &END DEFINE_REGION + # &PRINT + # &LANGEVIN_REGIONS + # &END LANGEVIN_REGIONS + # &END PRINT + # &END THERMAL_REGION + TEMP_KIND TRUE + TIMESTEP 0.5 &LANGEVIN GAMMA 0.005 NOISY_GAMMA 0.1 &END LANGEVIN -# &THERMAL_REGION -# DO_LANGEVIN_DEFAULT T -# &DEFINE_REGION -# TEMPERATURE 300.0 -# NOISY_GAMMA_REGION 0.5 -# LIST 2 3 5 6 -# &END DEFINE_REGION -# &DEFINE_REGION -# TEMPERATURE 300.0 -# NOISY_GAMMA_REGION 0.1 -# LIST 1 4 -# &END DEFINE_REGION -# &PRINT -# &LANGEVIN_REGIONS -# &END LANGEVIN_REGIONS -# &END PRINT -# &END THERMAL_REGION - TEMP_KIND TRUE &PRINT &TEMP_KIND - &END + &END TEMP_KIND &END PRINT &END MD # &CONSTRAINT @@ -43,6 +44,7 @@ # &END FIXED_ATOMS # &END CONSTRAINT &END MOTION + &FORCE_EVAL METHOD QS &DFT @@ -62,11 +64,11 @@ SCF_GUESS ATOMIC &OT MINIMIZER DIIS - &END + &END OT &PRINT &RESTART OFF &END RESTART - &END + &END PRINT &END SCF &XC &XC_FUNCTIONAL Pade @@ -78,21 +80,13 @@ ABC 15 4 4 &END CELL &COORD -O -2.1851407219936667E+00 7.2967498238341422E-02 -7.2483003164188445E-02 -H -3.0734972313198958E+00 -2.1927059060618223E-01 2.2358930212544159E-01 -H -1.5744577208735295E+00 -3.7320462095633145E-01 5.2420670868046348E-01 -O 2.0176117296688392E+00 -2.2462506436145036E-01 -7.7000611000571109E-02 -H 1.8710559237997963E+00 -8.0936924831478196E-01 6.7628363454123130E-01 -H 2.0137774657932774E+00 6.7378234216598987E-01 2.3030804464356511E-01 + O -2.1851407219936667E+00 7.2967498238341422E-02 -7.2483003164188445E-02 + H -3.0734972313198958E+00 -2.1927059060618223E-01 2.2358930212544159E-01 + H -1.5744577208735295E+00 -3.7320462095633145E-01 5.2420670868046348E-01 + O 2.0176117296688392E+00 -2.2462506436145036E-01 -7.7000611000571109E-02 + H 1.8710559237997963E+00 -8.0936924831478196E-01 6.7628363454123130E-01 + H 2.0137774657932774E+00 6.7378234216598987E-01 2.3030804464356511E-01 &END COORD - &VELOCITY - 3.3439018996577570E-04 1.4110529033411730E-04 4.2695494810092514E-05 - 1.6543642712739382E-04 -2.5666057874127140E-04 -1.7017424099408598E-04 - -1.1172261880310327E-05 -2.2670051828177089E-04 -2.0687511758215679E-05 - -2.3013742237952512E-04 1.7493505065384676E-04 -1.4668858034330300E-04 - 1.6671934568516603E-05 2.6446788340866626E-04 2.1966873268873042E-04 - 5.5277429519875760E-04 1.3409949983208598E-04 -2.5867505574580238E-04 - &END VELOCITY &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 @@ -101,6 +95,13 @@ H 2.0137774657932774E+00 6.7378234216598987E-01 2.3030804464356511E-01 BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q6 &END KIND + &VELOCITY + 3.3439018996577570E-04 1.4110529033411730E-04 4.2695494810092514E-05 + 1.6543642712739382E-04 -2.5666057874127140E-04 -1.7017424099408598E-04 + -1.1172261880310327E-05 -2.2670051828177089E-04 -2.0687511758215679E-05 + -2.3013742237952512E-04 1.7493505065384676E-04 -1.4668858034330300E-04 + 1.6671934568516603E-05 2.6446788340866626E-04 2.1966873268873042E-04 + 5.5277429519875760E-04 1.3409949983208598E-04 -2.5867505574580238E-04 + &END VELOCITY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-meta/H2O-IP-meta.inp b/tests/QS/regtest-meta/H2O-IP-meta.inp index b1d5617258..bcd95afdfb 100644 --- a/tests/QS/regtest-meta/H2O-IP-meta.inp +++ b/tests/QS/regtest-meta/H2O-IP-meta.inp @@ -1,15 +1,15 @@ #CPQA INCLUDE ../BASIS_SET #CPQA INCLUDE ../POTENTIAL &GLOBAL + PRINT_LEVEL LOW PROJECT H2O-IP-meta RUN_TYPE MD - PRINT_LEVEL LOW &END GLOBAL &MULTIPLE_FORCE_EVALS FORCE_EVAL_ORDER 1 2 MULTIPLE_SUBSYS F -&END +&END MULTIPLE_FORCE_EVALS @SET CHARGE 0 @SET LSD 0 @@ -17,24 +17,31 @@ @SET CHARGE -1 @SET LSD 1 @include dft_force_env.inc - &FORCE_EVAL METHOD MIXED &MIXED MIXING_TYPE GENMIX - NGROUPS 2 + NGROUPS 2 &GENERIC MIXING_FUNCTION E1+k*E2 - VARIABLES E1 E2 -# Propagate the Equation of Motion according to the neutral state Hamiltonian + # Propagate the Equation of Motion according to the neutral state Hamiltonian PARAMETERS k VALUES 0. - &END - &END + VARIABLES E1 E2 + &END GENERIC + &END MIXED &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL + &COLVAR + &U + &MIXED + ENERGY_FUNCTION E2-E1 + VARIABLES E1 E2 + &END MIXED + &END U + &END COLVAR &COORD O 0.000000 0.000000 -0.065587 H 0.000000 -0.757136 0.520545 @@ -48,49 +55,41 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND - &COLVAR - &U - &MIXED - ENERGY_FUNCTION E2-E1 - VARIABLES E1 E2 - &END - &END - &END COLVAR &END SUBSYS &END FORCE_EVAL &MOTION - &MD - ENSEMBLE NVT - STEPS 9 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 100.0 - MTS 2 - &END NOSE - &END - &END MD &FREE_ENERGY &METADYN DO_HILLS NT_HILLS 3 WW 1.0e-3 &METAVAR - SCALE [kcalmol] 0.5 COLVAR 1 + SCALE [kcalmol] 0.5 &END METAVAR &PRINT &COLVAR COMMON_ITERATION_LEVELS 3 - &END + &END COLVAR &HILLS COMMON_ITERATION_LEVELS 3 - &END - &END + &END HILLS + &END PRINT &END METADYN - &END + &END FREE_ENERGY + &MD + ENSEMBLE NVT + STEPS 9 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON 100.0 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD &END MOTION diff --git a/tests/QS/regtest-meta/acid_water_meta.inp b/tests/QS/regtest-meta/acid_water_meta.inp index 7537bdede3..24c5d6f9f8 100644 --- a/tests/QS/regtest-meta/acid_water_meta.inp +++ b/tests/QS/regtest-meta/acid_water_meta.inp @@ -1,13 +1,56 @@ +&GLOBAL + IOLEVEL LOW + PROJECT _acid_water_meta + RUN_TYPE MD +&END GLOBAL + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS T + HILL_TAIL_CUTOFF 2 + NT_HILLS 1 + P_EXPONENT 8 + Q_EXPONENT 20 + WW 0.1 + &METAVAR + COLVAR 1 + SCALE 0.1 + &END METAVAR + &METAVAR + COLVAR 2 + SCALE 0.1 + &END METAVAR + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVT + STEPS 3 + TEMPERATURE 330 + TEMP_KIND + TIMESTEP 0.5 + &THERMOSTAT + REGION MOLECULE + TYPE CSVR + &CSVR + TIMECON 500 + &END CSVR + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL - METHOD Quickstep - &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID + &POISSON + PERIODIC XYZ + POISSON_SOLVER PERIODIC + &END POISSON &QS METHOD GPW &END QS @@ -17,108 +60,59 @@ SCF_GUESS ATOMIC &OT MINIMIZER DIIS - &END + &END OT &END SCF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &POISSON - POISSON_SOLVER PERIODIC - PERIODIC XYZ - &END POISSON &END DFT - &SUBSYS &CELL - ABC 9.0 9.0 9.0 + ABC 9.0 9.0 9.0 PERIODIC XYZ &END CELL + &COLVAR + &ACID_HYDRONIUM_DISTANCE + HYDROGENS 2 3 5 6 10 + OXYGENS_ACID 8 9 + OXYGENS_WATER 1 4 + &END ACID_HYDRONIUM_DISTANCE + &END COLVAR + &COLVAR + &ACID_HYDRONIUM_SHELL + HYDROGENS 2 3 5 6 10 + OXYGENS_ACID 8 9 + OXYGENS_WATER 1 4 + &END ACID_HYDRONIUM_SHELL + &END COLVAR &COORD - O 1.628251 2.207621 3.406674 - H 1.954667 1.664101 4.141434 - H 1.989905 1.756902 2.631377 - O 1.985458 2.897307 -0.592069 - H 2.714523 2.470551 -1.049004 - H 2.125553 2.756644 0.364397 - C 0.016062 3.044969 1.269806 - O 0.016062 3.044969 2.669807 - O 1.072613 3.044969 0.659806 - H 0.911731 3.044969 2.986475 - C -1.239675 3.044969 0.544806 - H -2.067401 3.044969 1.252471 - H -1.297362 3.934134 -0.081276 - H -1.297362 2.155804 -0.081276 + O 1.628251 2.207621 3.406674 + H 1.954667 1.664101 4.141434 + H 1.989905 1.756902 2.631377 + O 1.985458 2.897307 -0.592069 + H 2.714523 2.470551 -1.049004 + H 2.125553 2.756644 0.364397 + C 0.016062 3.044969 1.269806 + O 0.016062 3.044969 2.669807 + O 1.072613 3.044969 0.659806 + H 0.911731 3.044969 2.986475 + C -1.239675 3.044969 0.544806 + H -2.067401 3.044969 1.252471 + H -1.297362 3.934134 -0.081276 + H -1.297362 2.155804 -0.081276 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 &END KIND - &KIND O BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND - &KIND C BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q4 &END KIND - - &COLVAR - &ACID_HYDRONIUM_DISTANCE - HYDROGENS 2 3 5 6 10 - OXYGENS_WATER 1 4 - OXYGENS_ACID 8 9 - &END - &END - &COLVAR - &ACID_HYDRONIUM_SHELL - HYDROGENS 2 3 5 6 10 - OXYGENS_WATER 1 4 - OXYGENS_ACID 8 9 - &END - &END &END SUBSYS &END FORCE_EVAL - -&GLOBAL - PROJECT _acid_water_meta - RUN_TYPE MD - IOLEVEL LOW -&END GLOBAL - -&MOTION - &MD - ENSEMBLE NVT - STEPS 3 - TIMESTEP 0.5 - TEMPERATURE 330 - TEMP_KIND - &THERMOSTAT - REGION MOLECULE - TYPE CSVR - &CSVR - TIMECON 500 - &END CSVR - &END - &END MD - &FREE_ENERGY - &METADYN - DO_HILLS T - NT_HILLS 1 - WW 0.1 - HILL_TAIL_CUTOFF 2 - P_EXPONENT 8 - Q_EXPONENT 20 - &METAVAR - COLVAR 1 - SCALE 0.1 - &END - &METAVAR - COLVAR 2 - SCALE 0.1 - &END - &END METADYN - &END FREE_ENERGY -&END MOTION diff --git a/tests/QS/regtest-mom-1/h2o_pbe_gs.inp b/tests/QS/regtest-mom-1/h2o_pbe_gs.inp index 95b9600094..fa45ac35e7 100644 --- a/tests/QS/regtest-mom-1/h2o_pbe_gs.inp +++ b/tests/QS/regtest-mom-1/h2o_pbe_gs.inp @@ -1,54 +1,45 @@ &GLOBAL + PRINT_LEVEL low PROJECT h2o_pbe_gs RUN_TYPE energy - PRINT_LEVEL low &END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL MULTIPLICITY 1 + POTENTIAL_FILE_NAME POTENTIAL UKS .true. - &MGRID CUTOFF 100 &END MGRID - &SCF - MAX_SCF 50 - SCF_GUESS atomic ADDED_MOS 5 + MAX_SCF 50 + SCF_GUESS atomic &END SCF - &XC &XC_FUNCTIONAL pbe &END XC_FUNCTIONAL - &XC_GRID XC_DERIV spline2_smooth &END XC_GRID &END XC &END DFT - &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL - &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 &END KIND - &KIND O BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 diff --git a/tests/QS/regtest-mom-1/h2o_pbe_mom_s1.inp b/tests/QS/regtest-mom-1/h2o_pbe_mom_s1.inp index 2a2caa30f2..144c252f7c 100644 --- a/tests/QS/regtest-mom-1/h2o_pbe_mom_s1.inp +++ b/tests/QS/regtest-mom-1/h2o_pbe_mom_s1.inp @@ -1,60 +1,50 @@ &GLOBAL + PRINT_LEVEL low PROJECT h2o_pbe_mom_s1 RUN_TYPE energy - PRINT_LEVEL low &END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL - WFN_RESTART_FILE_NAME h2o_pbe_gs-RESTART.wfn MULTIPLICITY 1 + POTENTIAL_FILE_NAME POTENTIAL UKS .true. - + WFN_RESTART_FILE_NAME h2o_pbe_gs-RESTART.wfn &MGRID CUTOFF 100 &END MGRID - &SCF - MAX_SCF 50 - SCF_GUESS restart ADDED_MOS 5 - + MAX_SCF 50 + SCF_GUESS restart &MOM DEOCC_ALPHA 4 - OCC_ALPHA 5 + OCC_ALPHA 5 &END MOM &END SCF - &XC &XC_FUNCTIONAL pbe &END XC_FUNCTIONAL - &XC_GRID XC_DERIV spline2_smooth &END XC_GRID &END XC &END DFT - &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL - &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 &END KIND - &KIND O BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 diff --git a/tests/QS/regtest-mom-1/h2o_pbe_mom_s2.inp b/tests/QS/regtest-mom-1/h2o_pbe_mom_s2.inp index 33906ef7fa..e5a347ce67 100644 --- a/tests/QS/regtest-mom-1/h2o_pbe_mom_s2.inp +++ b/tests/QS/regtest-mom-1/h2o_pbe_mom_s2.inp @@ -1,60 +1,50 @@ &GLOBAL + PRINT_LEVEL low PROJECT h2o_pbe_mom_s2 RUN_TYPE energy - PRINT_LEVEL low &END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL - WFN_RESTART_FILE_NAME h2o_pbe_gs-RESTART.wfn MULTIPLICITY 1 + POTENTIAL_FILE_NAME POTENTIAL UKS .true. - + WFN_RESTART_FILE_NAME h2o_pbe_gs-RESTART.wfn &MGRID CUTOFF 100 &END MGRID - &SCF - MAX_SCF 50 - SCF_GUESS restart ADDED_MOS 5 - + MAX_SCF 50 + SCF_GUESS restart &MOM DEOCC_ALPHA 3 - OCC_ALPHA 5 + OCC_ALPHA 5 &END MOM &END SCF - &XC &XC_FUNCTIONAL pbe &END XC_FUNCTIONAL - &XC_GRID XC_DERIV spline2_smooth &END XC_GRID &END XC &END DFT - &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL - &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 &END KIND - &KIND O BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 diff --git a/tests/QS/regtest-mom-1/h2o_pbe_mom_s3.inp b/tests/QS/regtest-mom-1/h2o_pbe_mom_s3.inp index 8d4bd028dd..04e950f6c0 100644 --- a/tests/QS/regtest-mom-1/h2o_pbe_mom_s3.inp +++ b/tests/QS/regtest-mom-1/h2o_pbe_mom_s3.inp @@ -1,63 +1,52 @@ &GLOBAL + PRINT_LEVEL low PROJECT h2o_pbe_mom_s3 RUN_TYPE energy - PRINT_LEVEL low &END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL - WFN_RESTART_FILE_NAME h2o_pbe_gs-RESTART.wfn MULTIPLICITY 1 + POTENTIAL_FILE_NAME POTENTIAL UKS .true. - + WFN_RESTART_FILE_NAME h2o_pbe_gs-RESTART.wfn &MGRID CUTOFF 100 &END MGRID - &QS &END QS - &SCF - MAX_SCF 50 - SCF_GUESS restart ADDED_MOS 5 - + MAX_SCF 50 + SCF_GUESS restart &MOM ON DEOCC_ALPHA 4 - OCC_ALPHA 6 + OCC_ALPHA 6 &END MOM &END SCF - &XC &XC_FUNCTIONAL pbe &END XC_FUNCTIONAL - &XC_GRID XC_DERIV spline2_smooth &END XC_GRID &END XC &END DFT - &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL - &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 &END KIND - &KIND O BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 diff --git a/tests/QS/regtest-mom-1/h2o_pbe_mom_t2.inp b/tests/QS/regtest-mom-1/h2o_pbe_mom_t2.inp index b363af9e39..69584fd1df 100644 --- a/tests/QS/regtest-mom-1/h2o_pbe_mom_t2.inp +++ b/tests/QS/regtest-mom-1/h2o_pbe_mom_t2.inp @@ -1,60 +1,50 @@ &GLOBAL + PRINT_LEVEL low PROJECT h2o_pbe_mom_t2 RUN_TYPE energy - PRINT_LEVEL low &END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL - WFN_RESTART_FILE_NAME h2o_pbe_t1-RESTART.wfn MULTIPLICITY 3 + POTENTIAL_FILE_NAME POTENTIAL UKS .true. - + WFN_RESTART_FILE_NAME h2o_pbe_t1-RESTART.wfn &MGRID CUTOFF 100 &END MGRID - &SCF - MAX_SCF 50 - SCF_GUESS restart ADDED_MOS 5 - + MAX_SCF 50 + SCF_GUESS restart &MOM ON - DEOCC_BETA 3 - OCC_BETA 4 + DEOCC_BETA 3 + OCC_BETA 4 &END MOM &END SCF - &XC &XC_FUNCTIONAL pbe &END XC_FUNCTIONAL - &XC_GRID XC_DERIV spline2_smooth &END XC_GRID &END XC &END DFT - &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL - &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 &END KIND - &KIND O BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 diff --git a/tests/QS/regtest-mom-1/h2o_pbe_mom_t3.inp b/tests/QS/regtest-mom-1/h2o_pbe_mom_t3.inp index 09d399b404..9d3d7c3caa 100644 --- a/tests/QS/regtest-mom-1/h2o_pbe_mom_t3.inp +++ b/tests/QS/regtest-mom-1/h2o_pbe_mom_t3.inp @@ -1,60 +1,50 @@ &GLOBAL + PRINT_LEVEL low PROJECT h2o_pbe_mom_t3 RUN_TYPE energy - PRINT_LEVEL low &END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL - WFN_RESTART_FILE_NAME h2o_pbe_t1-RESTART.wfn MULTIPLICITY 3 + POTENTIAL_FILE_NAME POTENTIAL UKS .true. - + WFN_RESTART_FILE_NAME h2o_pbe_t1-RESTART.wfn &MGRID CUTOFF 100 &END MGRID - &SCF - MAX_SCF 50 - SCF_GUESS restart ADDED_MOS 5 - + MAX_SCF 50 + SCF_GUESS restart &MOM - DEOCC_ALPHA 5 - OCC_ALPHA 6 + DEOCC_ALPHA 5 + OCC_ALPHA 6 &END MOM &END SCF - &XC &XC_FUNCTIONAL pbe &END XC_FUNCTIONAL - &XC_GRID XC_DERIV spline2_smooth &END XC_GRID &END XC &END DFT - &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL - &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 &END KIND - &KIND O BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 diff --git a/tests/QS/regtest-mom-1/h2o_pbe_t1.inp b/tests/QS/regtest-mom-1/h2o_pbe_t1.inp index f1c02f7443..3fed5c7d31 100644 --- a/tests/QS/regtest-mom-1/h2o_pbe_t1.inp +++ b/tests/QS/regtest-mom-1/h2o_pbe_t1.inp @@ -1,54 +1,45 @@ &GLOBAL + PRINT_LEVEL low PROJECT h2o_pbe_t1 RUN_TYPE energy - PRINT_LEVEL low &END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL MULTIPLICITY 3 + POTENTIAL_FILE_NAME POTENTIAL UKS .true. - &MGRID CUTOFF 100 &END MGRID - &SCF - MAX_SCF 50 - SCF_GUESS atomic ADDED_MOS 5 + MAX_SCF 50 + SCF_GUESS atomic &END SCF - &XC &XC_FUNCTIONAL pbe &END XC_FUNCTIONAL - &XC_GRID XC_DERIV spline2_smooth &END XC_GRID &END XC &END DFT - &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL - &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 &END KIND - &KIND O BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 diff --git a/tests/QS/regtest-mom-2/h2o_pbe0_admm-none_gs.inp b/tests/QS/regtest-mom-2/h2o_pbe0_admm-none_gs.inp index 4ecd630d0c..4103c65067 100644 --- a/tests/QS/regtest-mom-2/h2o_pbe0_admm-none_gs.inp +++ b/tests/QS/regtest-mom-2/h2o_pbe0_admm-none_gs.inp @@ -1,61 +1,51 @@ &GLOBAL + PRINT_LEVEL low PROJECT h2o_pbe0_admm-none_gs RUN_TYPE energy - PRINT_LEVEL low &END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL MULTIPLICITY 1 + POTENTIAL_FILE_NAME POTENTIAL UKS .true. - + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD none + METHOD basis_projection + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 200 &END MGRID - &QS METHOD gpw &END QS - &SCF - MAX_SCF 40 - EPS_SCF 1e-6 - SCF_GUESS atomic ADDED_MOS 5 + EPS_SCF 1e-6 + MAX_SCF 40 + SCF_GUESS atomic &END SCF - - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD basis_projection - ADMM_PURIFICATION_METHOD none - &END - &XC &XC_FUNCTIONAL pbe0 &END XC_FUNCTIONAL &END XC &END DFT - &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL - &COORD - O 0.000000 0.000000 -0.075833 - H 0.000000 -0.765932 0.514713 - H 0.000000 0.765932 0.514713 + O 0.000000 0.000000 -0.075833 + H 0.000000 -0.765932 0.514713 + H 0.000000 0.765932 0.514713 &END COORD - &KIND H BASIS_SET DZVP-GTH-PADE BASIS_SET AUX_FIT SZV-GTH-PADE POTENTIAL GTH-PADE-q1 &END KIND - &KIND O BASIS_SET DZVP-GTH-PADE BASIS_SET AUX_FIT SZV-GTH-PADE diff --git a/tests/QS/regtest-mom-2/h2o_pbe0_admm-none_mom_s1.inp b/tests/QS/regtest-mom-2/h2o_pbe0_admm-none_mom_s1.inp index a025bcd6e1..b7528e85c8 100644 --- a/tests/QS/regtest-mom-2/h2o_pbe0_admm-none_mom_s1.inp +++ b/tests/QS/regtest-mom-2/h2o_pbe0_admm-none_mom_s1.inp @@ -1,71 +1,59 @@ &GLOBAL + PRINT_LEVEL low PROJECT h2o_pbe0_admm-none_mom_s1 RUN_TYPE energy - PRINT_LEVEL low &END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL - WFN_RESTART_FILE_NAME h2o_pbe0_admm-none_gs-RESTART.wfn MULTIPLICITY 1 + POTENTIAL_FILE_NAME POTENTIAL UKS .true. - + WFN_RESTART_FILE_NAME h2o_pbe0_admm-none_gs-RESTART.wfn + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD none + METHOD basis_projection + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 200 &END MGRID - &QS METHOD gpw &END QS - &SCF - MAX_SCF 40 - EPS_SCF 1e-6 - SCF_GUESS restart ADDED_MOS 5 - + EPS_SCF 1e-6 + MAX_SCF 40 + SCF_GUESS restart &MIXING - ALPHA 0.2 + ALPHA 0.2 &END MIXING - &MOM on DEOCC_ALPHA 4 - OCC_ALPHA 5 + OCC_ALPHA 5 &END MOM &END SCF - - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD basis_projection - ADMM_PURIFICATION_METHOD none - &END - &XC &XC_FUNCTIONAL pbe0 &END XC_FUNCTIONAL &END XC &END DFT - &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL - &COORD - O 0.000000 0.000000 -0.075833 - H 0.000000 -0.765932 0.514713 - H 0.000000 0.765932 0.514713 + O 0.000000 0.000000 -0.075833 + H 0.000000 -0.765932 0.514713 + H 0.000000 0.765932 0.514713 &END COORD - &KIND H BASIS_SET DZVP-GTH-PADE BASIS_SET AUX_FIT SZV-GTH-PADE POTENTIAL GTH-PADE-q1 &END KIND - &KIND O BASIS_SET DZVP-GTH-PADE BASIS_SET AUX_FIT SZV-GTH-PADE diff --git a/tests/QS/regtest-mom-2/h2o_pbe0_admm-none_mom_s2.inp b/tests/QS/regtest-mom-2/h2o_pbe0_admm-none_mom_s2.inp index 3b95fb33a3..ec488daead 100644 --- a/tests/QS/regtest-mom-2/h2o_pbe0_admm-none_mom_s2.inp +++ b/tests/QS/regtest-mom-2/h2o_pbe0_admm-none_mom_s2.inp @@ -1,71 +1,59 @@ &GLOBAL + PRINT_LEVEL low PROJECT h2o_pbe0_admm-none_mom_s2 RUN_TYPE energy - PRINT_LEVEL low &END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL - WFN_RESTART_FILE_NAME h2o_pbe0_admm-none_gs-RESTART.wfn MULTIPLICITY 1 + POTENTIAL_FILE_NAME POTENTIAL UKS .true. - + WFN_RESTART_FILE_NAME h2o_pbe0_admm-none_gs-RESTART.wfn + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD none + METHOD basis_projection + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 200 &END MGRID - &QS METHOD gpw &END QS - &SCF - MAX_SCF 40 - EPS_SCF 1e-6 - SCF_GUESS restart ADDED_MOS 5 - + EPS_SCF 1e-6 + MAX_SCF 40 + SCF_GUESS restart &MIXING - ALPHA 0.2 + ALPHA 0.2 &END MIXING - &MOM on DEOCC_ALPHA 3 - OCC_ALPHA 5 + OCC_ALPHA 5 &END MOM &END SCF - - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD basis_projection - ADMM_PURIFICATION_METHOD none - &END - &XC &XC_FUNCTIONAL pbe0 &END XC_FUNCTIONAL &END XC &END DFT - &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL - &COORD - O 0.000000 0.000000 -0.075833 - H 0.000000 -0.765932 0.514713 - H 0.000000 0.765932 0.514713 + O 0.000000 0.000000 -0.075833 + H 0.000000 -0.765932 0.514713 + H 0.000000 0.765932 0.514713 &END COORD - &KIND H BASIS_SET DZVP-GTH-PADE BASIS_SET AUX_FIT SZV-GTH-PADE POTENTIAL GTH-PADE-q1 &END KIND - &KIND O BASIS_SET DZVP-GTH-PADE BASIS_SET AUX_FIT SZV-GTH-PADE diff --git a/tests/QS/regtest-mom-2/h2o_pbe0_admm-none_mom_t2.inp b/tests/QS/regtest-mom-2/h2o_pbe0_admm-none_mom_t2.inp index d5e1ad8600..c2904f2569 100644 --- a/tests/QS/regtest-mom-2/h2o_pbe0_admm-none_mom_t2.inp +++ b/tests/QS/regtest-mom-2/h2o_pbe0_admm-none_mom_t2.inp @@ -1,71 +1,59 @@ &GLOBAL + PRINT_LEVEL low PROJECT h2o_pbe0_admm-none_mom_t2 RUN_TYPE energy - PRINT_LEVEL low &END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL - WFN_RESTART_FILE_NAME h2o_pbe0_admm-none_t1-RESTART.wfn MULTIPLICITY 3 + POTENTIAL_FILE_NAME POTENTIAL UKS .true. - + WFN_RESTART_FILE_NAME h2o_pbe0_admm-none_t1-RESTART.wfn + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD none + METHOD basis_projection + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 200 &END MGRID - &QS METHOD gpw &END QS - &SCF - MAX_SCF 40 - EPS_SCF 1e-6 - SCF_GUESS restart ADDED_MOS 5 - + EPS_SCF 1e-6 + MAX_SCF 40 + SCF_GUESS restart &MIXING - ALPHA 0.2 + ALPHA 0.2 &END MIXING - &MOM on DEOCC_ALPHA 5 - OCC_ALPHA 6 + OCC_ALPHA 6 &END MOM &END SCF - - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD basis_projection - ADMM_PURIFICATION_METHOD none - &END - &XC &XC_FUNCTIONAL pbe0 &END XC_FUNCTIONAL &END XC &END DFT - &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL - &COORD - O 0.000000 0.000000 -0.075833 - H 0.000000 -0.765932 0.514713 - H 0.000000 0.765932 0.514713 + O 0.000000 0.000000 -0.075833 + H 0.000000 -0.765932 0.514713 + H 0.000000 0.765932 0.514713 &END COORD - &KIND H BASIS_SET DZVP-GTH-PADE BASIS_SET AUX_FIT SZV-GTH-PADE POTENTIAL GTH-PADE-q1 &END KIND - &KIND O BASIS_SET DZVP-GTH-PADE BASIS_SET AUX_FIT SZV-GTH-PADE diff --git a/tests/QS/regtest-mom-2/h2o_pbe0_admm-none_t1.inp b/tests/QS/regtest-mom-2/h2o_pbe0_admm-none_t1.inp index f698001721..39e713a83e 100644 --- a/tests/QS/regtest-mom-2/h2o_pbe0_admm-none_t1.inp +++ b/tests/QS/regtest-mom-2/h2o_pbe0_admm-none_t1.inp @@ -1,68 +1,57 @@ &GLOBAL + PRINT_LEVEL low PROJECT h2o_pbe0_admm-none_t1 RUN_TYPE energy - PRINT_LEVEL low &END GLOBAL &FORCE_EVAL METHOD Quickstep - &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL MULTIPLICITY 3 + POTENTIAL_FILE_NAME POTENTIAL UKS .true. - + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD none + METHOD basis_projection + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 200 &END MGRID - + &PRINT + &MO + EIGENVALUES + OCCUPATION_NUMBERS + &END MO + &END PRINT &QS METHOD gpw &END QS - &SCF - MAX_SCF 40 - EPS_SCF 1e-5 - SCF_GUESS atomic ADDED_MOS 5 + EPS_SCF 1e-5 + MAX_SCF 40 + SCF_GUESS atomic &END SCF - - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD basis_projection - ADMM_PURIFICATION_METHOD none - &END - &XC &XC_FUNCTIONAL pbe0 &END XC_FUNCTIONAL &END XC - - &PRINT - &MO - EIGENVALUES - OCCUPATION_NUMBERS - &END MO - &END PRINT &END DFT - &SUBSYS &CELL ABC 5.5 5.5 5.5 &END CELL - &COORD - O 0.000000 0.000000 -0.075833 - H 0.000000 -0.765932 0.514713 - H 0.000000 0.765932 0.514713 + O 0.000000 0.000000 -0.075833 + H 0.000000 -0.765932 0.514713 + H 0.000000 0.765932 0.514713 &END COORD - &KIND H BASIS_SET DZVP-GTH-PADE BASIS_SET AUX_FIT SZV-GTH-PADE POTENTIAL GTH-PADE-q1 &END KIND - &KIND O BASIS_SET DZVP-GTH-PADE BASIS_SET AUX_FIT SZV-GTH-PADE diff --git a/tests/QS/regtest-mp2-1/H2O-01.inp b/tests/QS/regtest-mp2-1/H2O-01.inp index 253ebb9926..8454d66419 100644 --- a/tests/QS/regtest-mp2-1/H2O-01.inp +++ b/tests/QS/regtest-mp2-1/H2O-01.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT H2O-01 PRINT_LEVEL LOW + PROJECT H2O-01 RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -17,30 +18,30 @@ POISSON_SOLVER MT &END POISSON &QS - METHOD GAPW EPS_DEFAULT 1.0E-12 + METHOD GAPW &END QS &SCF - SCF_GUESS ATOMIC + ADDED_MOS 1000 1000 EPS_SCF 1.0E-5 MAX_SCF 1000 - ADDED_MOS 1000 1000 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 &SCREENING - EPS_SCHWARZ 1.0E-7 + EPS_SCHWARZ 1.0E-7 &END SCREENING &END HF &WF_CORRELATION - &MP2 - METHOD DIRECT_CANONICAL - &END MP2 MEMORY 100. - &END + &MP2 + METHOD DIRECT_CANONICAL + &END MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC ! UKS &END DFT @@ -64,8 +65,7 @@ &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-mp2-1/Li.inp b/tests/QS/regtest-mp2-1/Li.inp index af3b67486b..339fc2bb23 100644 --- a/tests/QS/regtest-mp2-1/Li.inp +++ b/tests/QS/regtest-mp2-1/Li.inp @@ -1,15 +1,16 @@ &GLOBAL - PROJECT Li PRINT_LEVEL LOW + PROJECT Li RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - UKS - MULTIPLICITY 2 BASIS_SET_FILE_NAME EMSL_BASIS_SETS + MULTIPLICITY 2 POTENTIAL_FILE_NAME POTENTIAL + UKS &MGRID CUTOFF 300 REL_CUTOFF 40 @@ -19,30 +20,30 @@ POISSON_SOLVER MT &END POISSON &QS - METHOD GAPW EPS_DEFAULT 1.0E-12 + METHOD GAPW &END QS &SCF - SCF_GUESS ATOMIC + ADDED_MOS 1000 1000 EPS_SCF 1.0E-5 MAX_SCF 1000 - ADDED_MOS 1000 1000 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 &SCREENING - EPS_SCHWARZ 1.0E-7 + EPS_SCHWARZ 1.0E-7 &END SCREENING &END HF &WF_CORRELATION - &MP2 - METHOD DIRECT_CANONICAL - &END MP2 MEMORY 100. - &END + &MP2 + METHOD DIRECT_CANONICAL + &END MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -59,8 +60,7 @@ &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-mp2-2/H2O-02.inp b/tests/QS/regtest-mp2-2/H2O-02.inp index 9eee78fb79..83594d4efc 100644 --- a/tests/QS/regtest-mp2-2/H2O-02.inp +++ b/tests/QS/regtest-mp2-2/H2O-02.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT H2O-01 PRINT_LEVEL LOW + PROJECT H2O-01 RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -17,37 +18,37 @@ POISSON_SOLVER MT &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-12 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC + ADDED_MOS 1000 1000 EPS_SCF 1.0E-5 MAX_SCF 1000 - ADDED_MOS 1000 1000 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 &SCREENING - EPS_SCHWARZ 1.0E-7 + EPS_SCHWARZ 1.0E-7 &END SCREENING &END HF &WF_CORRELATION - &MP2 - METHOD MP2_GPW - &END MP2 + GROUP_SIZE 1 MEMORY 100. &INTEGRALS - &WFC_GPW - EPS_GRID 1.0E-5 - EPS_FILTER 1.0E-6 - &END WFC_GPW + &WFC_GPW + EPS_FILTER 1.0E-6 + EPS_GRID 1.0E-5 + &END WFC_GPW &END INTEGRALS - GROUP_SIZE 1 - &END + &MP2 + METHOD MP2_GPW + &END MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC ! UKS &END DFT @@ -71,8 +72,7 @@ &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-mp2-2/Ne2.inp b/tests/QS/regtest-mp2-2/Ne2.inp index 9e9c976e12..927f5f1a0c 100644 --- a/tests/QS/regtest-mp2-2/Ne2.inp +++ b/tests/QS/regtest-mp2-2/Ne2.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT Ne2 PRINT_LEVEL LOW + PROJECT Ne2 RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -17,37 +18,37 @@ POISSON_SOLVER MT &END POISSON &QS - METHOD GAPW EPS_DEFAULT 1.0E-12 + METHOD GAPW &END QS &SCF - SCF_GUESS ATOMIC + ADDED_MOS 1000 1000 EPS_SCF 1.0E-5 MAX_SCF 1000 - ADDED_MOS 1000 1000 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 &SCREENING - EPS_SCHWARZ 1.0E-7 + EPS_SCHWARZ 1.0E-7 &END SCREENING &END HF &WF_CORRELATION - &MP2 - METHOD DIRECT_CANONICAL - &END MP2 MEMORY 1000. &INTEGRALS &INTERACTION_POTENTIAL POTENTIAL_TYPE TShPSC TRUNCATION_RADIUS [angstrom] 3.0 - TShPSC_DATA t_sh_p_s_c.dat - &END + TSHPSC_DATA t_sh_p_s_c.dat + &END INTERACTION_POTENTIAL &END INTEGRALS - &END + &MP2 + METHOD DIRECT_CANONICAL + &END MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -65,8 +66,7 @@ &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-mp2-3/CH3_GPW.inp b/tests/QS/regtest-mp2-3/CH3_GPW.inp index bb1c76c56d..79a77c7a61 100644 --- a/tests/QS/regtest-mp2-3/CH3_GPW.inp +++ b/tests/QS/regtest-mp2-3/CH3_GPW.inp @@ -1,37 +1,38 @@ &GLOBAL - PROJECT CH3_GPW PRINT_LEVEL MEDIUM + PROJECT CH3_GPW RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + MULTIPLICITY 2 + POTENTIAL_FILE_NAME POTENTIAL + UKS &MGRID - CUTOFF 200 - REL_CUTOFF 25 + CUTOFF 200 + REL_CUTOFF 25 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-10 EPS_PGF_ORB 1.0E-20 + METHOD GPW &END QS &SCF - SCF_GUESS RESTART EPS_SCF 1.0E-6 MAX_SCF 100 + SCF_GUESS RESTART &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 &SCREENING @@ -39,41 +40,40 @@ &END SCREENING &END HF &WF_CORRELATION - &MP2 - METHOD MP2_GPW - &END MP2 + MEMORY 1000. + NUMBER_PROC 1 &INTEGRALS &WFC_GPW - CUTOFF 100 + CUTOFF 100 REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS - MEMORY 1000. - NUMBER_PROC 1 - &END + &MP2 + METHOD MP2_GPW + &END MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC - UKS - MULTIPLICITY 2 &END DFT &SUBSYS &CELL - ABC [angstrom] 7.0000 7.0000 7.0000 + ABC [angstrom] 7.0000 7.0000 7.0000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND C - BASIS_SET DZVP-GTH - POTENTIAL GTH-HF-q4 + BASIS_SET DZVP-GTH + POTENTIAL GTH-HF-q4 &END KIND &TOPOLOGY - COORD_FILE_NAME CH3.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME CH3.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-mp2-3/H2O-03.inp b/tests/QS/regtest-mp2-3/H2O-03.inp index 800c730873..44fe68c7fa 100644 --- a/tests/QS/regtest-mp2-3/H2O-03.inp +++ b/tests/QS/regtest-mp2-3/H2O-03.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT H2O-03 PRINT_LEVEL LOW + PROJECT H2O-03 RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -13,48 +14,48 @@ REL_CUTOFF 30 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-10 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC + ADDED_MOS 1000 1000 EPS_SCF 1.0E-5 MAX_SCF 1000 - ADDED_MOS 1000 1000 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 3.2 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 100 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-7 SCREEN_ON_INITIAL_P FALSE &END SCREENING - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 3.2 - T_C_G_DATA t_c_g.dat - &END - &MEMORY - MAX_MEMORY 100 - &END &END HF &WF_CORRELATION - &MP2 - METHOD MP2_GPW - &END MP2 + GROUP_SIZE 1 MEMORY 1000. &INTEGRALS - &WFC_GPW - EPS_GRID 1.0E-5 - EPS_FILTER 1.0E-6 - REL_CUTOFF 25 - CUTOFF 200 - &END WFC_GPW + &WFC_GPW + CUTOFF 200 + EPS_FILTER 1.0E-6 + EPS_GRID 1.0E-5 + REL_CUTOFF 25 + &END WFC_GPW &END INTEGRALS - GROUP_SIZE 1 - &END + &MP2 + METHOD MP2_GPW + &END MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS diff --git a/tests/QS/regtest-mp2-4/H2O_ADMM_MP2.inp b/tests/QS/regtest-mp2-4/H2O_ADMM_MP2.inp index 68fe1882cf..74dee4a57f 100644 --- a/tests/QS/regtest-mp2-4/H2O_ADMM_MP2.inp +++ b/tests/QS/regtest-mp2-4/H2O_ADMM_MP2.inp @@ -1,18 +1,23 @@ &GLOBAL - PROJECT H2O_ADMM PRINT_LEVEL MEDIUM + PROJECT H2O_ADMM RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD MO_DIAG + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID - CUTOFF 100 + CUTOFF 100 ! CUTOFF 800 &END MGRID &POISSON @@ -20,52 +25,48 @@ POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD MO_DIAG - &END &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-6 MAX_SCF 50 + SCF_GUESS ATOMIC &OT - &END + &END OT &OUTER_SCF EPS_SCF 1.0E-6 MAX_SCF 50 - &END + &END OUTER_SCF &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF - FRACTION 1.00 + FRACTION 1.00 &SCREENING EPS_SCHWARZ 1.0E-8 SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF &WF_CORRELATION - &MP2 - METHOD MP2_GPW - &END MP2 + MEMORY 1000. + NUMBER_PROC 1 &INTEGRALS - &WFC_GPW - ! CUTOFF 300 - ! REL_CUTOFF 50 - CUTOFF 100 - REL_CUTOFF 30 - EPS_GRID 1.0E-6 - EPS_FILTER 1.0E-6 - &END WFC_GPW + &WFC_GPW + ! CUTOFF 300 + ! REL_CUTOFF 50 + CUTOFF 100 + EPS_FILTER 1.0E-6 + EPS_GRID 1.0E-6 + REL_CUTOFF 30 + &END WFC_GPW &END INTEGRALS - MEMORY 1000. - NUMBER_PROC 1 - &END + &MP2 + METHOD MP2_GPW + &END MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS @@ -74,25 +75,24 @@ ABC [angstrom] 5 5 5 PERIODIC NONE &END CELL - &KIND H - BASIS_SET ORB cc-TZV2P-GTH - BASIS_SET AUX_FIT DZVP-GTH - POTENTIAL GTH-HF-q1 - &END KIND - &KIND O - BASIS_SET ORB cc-TZV2P-GTH - BASIS_SET AUX_FIT DZVP-GTH - POTENTIAL GTH-HF-q6 - &END KIND &COORD O 0.000000 0.000000 -0.111000 H 0.000000 -0.744000 0.495000 H 0.000000 0.744000 0.495000 - &END + &END COORD + &KIND H + BASIS_SET ORB cc-TZV2P-GTH + BASIS_SET AUX_FIT DZVP-GTH + POTENTIAL GTH-HF-q1 + &END KIND + &KIND O + BASIS_SET ORB cc-TZV2P-GTH + BASIS_SET AUX_FIT DZVP-GTH + POTENTIAL GTH-HF-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-mp2-4/H2O_NO_HFX.inp b/tests/QS/regtest-mp2-4/H2O_NO_HFX.inp index e4516abcfe..da9ae6f0be 100644 --- a/tests/QS/regtest-mp2-4/H2O_NO_HFX.inp +++ b/tests/QS/regtest-mp2-4/H2O_NO_HFX.inp @@ -1,77 +1,77 @@ &GLOBAL - PROJECT H2O_NO_HFX PRINT_LEVEL MEDIUM + PROJECT H2O_NO_HFX RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 200 - REL_CUTOFF 30 + CUTOFF 200 + REL_CUTOFF 30 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS RESTART EPS_SCF 0.0008 MAX_SCF 6 + SCF_GUESS RESTART &END SCF &XC + &WF_CORRELATION + MEMORY 100. + NUMBER_PROC 1 + &INTEGRALS + &WFC_GPW + CUTOFF 200 + REL_CUTOFF 30 + &END WFC_GPW + &END INTEGRALS + &MP2 + METHOD MP2_GPW + &END MP2 + &END WF_CORRELATION ! No HFX.... yet MP2 &XC_FUNCTIONAL &BECKE88 - &END + &END BECKE88 &END XC_FUNCTIONAL - &WF_CORRELATION - &MP2 - METHOD MP2_GPW - &END MP2 - &INTEGRALS - &WFC_GPW - CUTOFF 200 - REL_CUTOFF 30 - &END WFC_GPW - &END INTEGRALS - MEMORY 100. - NUMBER_PROC 1 - &END &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 7.0000 7.0000 7.0000 + ABC [angstrom] 7.0000 7.0000 7.0000 PERIODIC NONE &END CELL - &KIND H - BASIS_SET DZVP-GTH - POTENTIAL GTH-HF-q1 - &END KIND - &KIND O - BASIS_SET DZVP-GTH - POTENTIAL GTH-HF-q6 - &END KIND &COORD O 0.000000 0.000000 -0.111000 H 0.000000 -0.744000 0.495000 H 0.000000 0.744000 0.495000 - &END + &END COORD + &KIND H + BASIS_SET DZVP-GTH + POTENTIAL GTH-HF-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH + POTENTIAL GTH-HF-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-mp2-admm-grad-numer/CH_grad_admm_default.inp b/tests/QS/regtest-mp2-admm-grad-numer/CH_grad_admm_default.inp index e9694fd333..b8f16ac26d 100644 --- a/tests/QS/regtest-mp2-admm-grad-numer/CH_grad_admm_default.inp +++ b/tests/QS/regtest-mp2-admm-grad-numer/CH_grad_admm_default.inp @@ -1,44 +1,45 @@ -&GLOBAL - PROJECT GRAD_CH_gpw_admm_none +&GLOBAL PRINT_LEVEL LOW - RUN_TYPE GEO_OPT + PROJECT GRAD_CH_gpw_admm_none + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION &GEO_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END GEO_OPT &END MOTION &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - BASIS_SET_FILE_NAME BASIS_ADMM - POTENTIAL_FILE_NAME POTENTIAL - UKS + BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME BASIS_ADMM MULTIPLICITY 2 + POTENTIAL_FILE_NAME POTENTIAL + UKS &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC DEFAULT - &END + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID - CUTOFF 100 - REL_CUTOFF 30 + CUTOFF 100 + REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-10 - &END QS &POISSON - POISSON_SOLVER WAVELET PERIODIC NONE + POISSON_SOLVER WAVELET &END POISSON + &QS + EPS_DEFAULT 1.0E-10 + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC # To reduce the time for this test, we use a VERY coarse EPS_SCF - EPS_SCF 1.0E-2 - MAX_SCF 100 + EPS_SCF 1.0E-2 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC 2ND_DERIV_ANALYTICAL .FALSE. @@ -46,71 +47,71 @@ &END XC_FUNCTIONAL &HF FRACTION 1.0000000 - &SCREENING - SCREEN_ON_INITIAL_P .FALSE. - EPS_SCHWARZ 1.0E-10 - EPS_SCHWARZ_FORCES 1.0E-6 - &END SCREENING &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED T_C_G_DATA t_c_g.dat - &END + &END INTERACTION_POTENTIAL + &SCREENING + EPS_SCHWARZ 1.0E-10 + EPS_SCHWARZ_FORCES 1.0E-6 + SCREEN_ON_INITIAL_P .FALSE. + &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE -1 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .FALSE. &CPHF - EPS_CONV 1.0E-4 + EPS_CONV 1.0E-4 # Under these conditions, the iteration does not converge at all - MAX_ITER 1 - &END - &END + MAX_ITER 1 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS &WFC_GPW - CUTOFF 25 - REL_CUTOFF 10 - EPS_FILTER 1.0E-12 - EPS_GRID 1.0E-8 + CUTOFF 25 + EPS_FILTER 1.0E-12 + EPS_GRID 1.0E-8 + REL_CUTOFF 10 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI_MP2 + BLOCK_SIZE -1 + &END RI_MP2 + &END WF_CORRELATION &END XC &END DFT &PRINT - &FORCES - &END - &END + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL - ABC [angstrom] 4.0 4.0 4.0 + ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE &END CELL + &COORD + C 0.000 0.000 0.300 + H 0.000 1.173 0.000 + &END COORD &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH BASIS_SET AUX_FIT cFIT3 - POTENTIAL GTH-HF-q1 + POTENTIAL GTH-HF-q1 &END KIND &KIND C - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH BASIS_SET AUX_FIT cFIT3 - POTENTIAL GTH-HF-q4 + POTENTIAL GTH-HF-q4 &END KIND - &COORD - C 0.000 0.000 0.300 - H 0.000 1.173 0.000 - &END &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-admm-grad-numer/H2O_grad_admm_default.inp b/tests/QS/regtest-mp2-admm-grad-numer/H2O_grad_admm_default.inp index 65294527c1..4cb6ca6de1 100644 --- a/tests/QS/regtest-mp2-admm-grad-numer/H2O_grad_admm_default.inp +++ b/tests/QS/regtest-mp2-admm-grad-numer/H2O_grad_admm_default.inp @@ -1,41 +1,42 @@ -&GLOBAL - PROJECT GRAD_H2O_gpw_admm_none +&GLOBAL PRINT_LEVEL LOW - RUN_TYPE GEO_OPT + PROJECT GRAD_H2O_gpw_admm_none + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION &GEO_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END GEO_OPT &END MOTION &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - BASIS_SET_FILE_NAME BASIS_ADMM - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME POTENTIAL &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC DEFAULT - &END + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID - CUTOFF 100 - REL_CUTOFF 30 + CUTOFF 100 + REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-10 - &END QS &POISSON - POISSON_SOLVER WAVELET PERIODIC NONE + POISSON_SOLVER WAVELET &END POISSON + &QS + EPS_DEFAULT 1.0E-10 + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-4 - MAX_SCF 100 + EPS_SCF 1.0E-4 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC 2nd_DERIV_ANALYTICAL .FALSE. @@ -44,72 +45,72 @@ &END XC_FUNCTIONAL &HF FRACTION 1.0000000 - &SCREENING - SCREEN_ON_INITIAL_P .FALSE. - EPS_SCHWARZ 1.0E-9 - EPS_SCHWARZ_FORCES 1.0E-6 - &END SCREENING &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED T_C_G_DATA t_c_g.dat - &END + &END INTERACTION_POTENTIAL + &SCREENING + EPS_SCHWARZ 1.0E-9 + EPS_SCHWARZ_FORCES 1.0E-6 + SCREEN_ON_INITIAL_P .FALSE. + &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE -1 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .FALSE. &CPHF - EPS_CONV 1.0E-5 + EPS_CONV 1.0E-5 # The run will not converge - MAX_ITER 1 - &END - &END + MAX_ITER 1 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS &WFC_GPW - CUTOFF 50 - REL_CUTOFF 10 - EPS_FILTER 1.0E-12 - EPS_GRID 1.0E-8 + CUTOFF 50 + EPS_FILTER 1.0E-12 + EPS_GRID 1.0E-8 + REL_CUTOFF 10 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI_MP2 + BLOCK_SIZE -1 + &END RI_MP2 + &END WF_CORRELATION &END XC &END DFT &PRINT - &FORCES - &END - &END + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL - ABC [angstrom] 4.0 4.0 4.0 + ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE &END CELL - &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - BASIS_SET AUX_FIT cFIT3 - POTENTIAL GTH-HF-q1 - &END KIND - &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - BASIS_SET AUX_FIT cFIT3 - POTENTIAL GTH-HF-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 - &END + &END COORD + &KIND H + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + BASIS_SET AUX_FIT cFIT3 + POTENTIAL GTH-HF-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + BASIS_SET AUX_FIT cFIT3 + POTENTIAL GTH-HF-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-admm-grad/CH_grad_admm.inp b/tests/QS/regtest-mp2-admm-grad/CH_grad_admm.inp index 9ee1a99da2..78f7f195b1 100644 --- a/tests/QS/regtest-mp2-admm-grad/CH_grad_admm.inp +++ b/tests/QS/regtest-mp2-admm-grad/CH_grad_admm.inp @@ -1,114 +1,115 @@ -&GLOBAL - PROJECT CH_grad_admm +&GLOBAL PRINT_LEVEL LOW - RUN_TYPE GEO_OPT + PROJECT CH_grad_admm + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION &GEO_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END GEO_OPT &END MOTION &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - BASIS_SET_FILE_NAME BASIS_ADMM - POTENTIAL_FILE_NAME POTENTIAL - UKS + BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME BASIS_ADMM MULTIPLICITY 2 + POTENTIAL_FILE_NAME POTENTIAL + UKS &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC PBEX - &END + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID - CUTOFF 100 - REL_CUTOFF 30 + CUTOFF 100 + REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-10 - &END QS &POISSON - POISSON_SOLVER WAVELET PERIODIC XYZ + POISSON_SOLVER WAVELET &END POISSON + &QS + EPS_DEFAULT 1.0E-10 + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-2 - MAX_SCF 100 + EPS_SCF 1.0E-2 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 - &SCREENING - SCREEN_ON_INITIAL_P .FALSE. - EPS_SCHWARZ 1.0E-10 - EPS_SCHWARZ_FORCES 1.0E-6 - &END SCREENING &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED T_C_G_DATA t_c_g.dat - &END + &END INTERACTION_POTENTIAL + &SCREENING + EPS_SCHWARZ 1.0E-10 + EPS_SCHWARZ_FORCES 1.0E-6 + SCREEN_ON_INITIAL_P .FALSE. + &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE -1 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .FALSE. &CPHF - EPS_CONV 1.0E-4 + EPS_CONV 1.0E-4 # Under these conditions, the iteration does not converge at all - MAX_ITER 1 - &END - &END + MAX_ITER 1 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS &WFC_GPW - CUTOFF 25 - REL_CUTOFF 10 - EPS_FILTER 1.0E-6 - EPS_GRID 1.0E-6 + CUTOFF 25 + EPS_FILTER 1.0E-6 + EPS_GRID 1.0E-6 + REL_CUTOFF 10 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI_MP2 + BLOCK_SIZE -1 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &PRINT - &FORCES - &END - &END + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL - ABC [angstrom] 5.0 5.0 5.0 + ABC [angstrom] 5.0 5.0 5.0 PERIODIC XYZ &END CELL + &COORD + C 0.000 0.000 0.300 + H 0.000 1.173 0.000 + &END COORD &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH BASIS_SET AUX_FIT cFIT3 - POTENTIAL GTH-HF-q1 + POTENTIAL GTH-HF-q1 &END KIND &KIND C - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH BASIS_SET AUX_FIT cFIT3 - POTENTIAL GTH-HF-q4 + POTENTIAL GTH-HF-q4 &END KIND - &COORD - C 0.000 0.000 0.300 - H 0.000 1.173 0.000 - &END &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-admm-grad/CH_grad_admm_none.inp b/tests/QS/regtest-mp2-admm-grad/CH_grad_admm_none.inp index 78d4705f7e..a510103000 100644 --- a/tests/QS/regtest-mp2-admm-grad/CH_grad_admm_none.inp +++ b/tests/QS/regtest-mp2-admm-grad/CH_grad_admm_none.inp @@ -1,113 +1,114 @@ -&GLOBAL - PROJECT CH_grad_admm_none +&GLOBAL PRINT_LEVEL LOW - RUN_TYPE GEO_OPT + PROJECT CH_grad_admm_none + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION &GEO_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END GEO_OPT &END MOTION &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - BASIS_SET_FILE_NAME BASIS_ADMM - POTENTIAL_FILE_NAME POTENTIAL - UKS + BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME BASIS_ADMM MULTIPLICITY 2 + POTENTIAL_FILE_NAME POTENTIAL + UKS &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC NONE - &END + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID - CUTOFF 100 - REL_CUTOFF 30 + CUTOFF 100 + REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-10 - &END QS &POISSON - POISSON_SOLVER WAVELET PERIODIC XYZ + POISSON_SOLVER WAVELET &END POISSON + &QS + EPS_DEFAULT 1.0E-10 + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-3 - MAX_SCF 100 + EPS_SCF 1.0E-3 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 - &SCREENING - SCREEN_ON_INITIAL_P .FALSE. - EPS_SCHWARZ 1.0E-10 - EPS_SCHWARZ_FORCES 1.0E-6 - &END SCREENING &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED T_C_G_DATA t_c_g.dat - &END + &END INTERACTION_POTENTIAL + &SCREENING + EPS_SCHWARZ 1.0E-10 + EPS_SCHWARZ_FORCES 1.0E-6 + SCREEN_ON_INITIAL_P .FALSE. + &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE -1 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .FALSE. &CPHF - EPS_CONV 1.0E-5 - MAX_ITER 10 - &END - &END + EPS_CONV 1.0E-5 + MAX_ITER 10 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS &WFC_GPW - CUTOFF 50 - REL_CUTOFF 10 - EPS_FILTER 1.0E-12 - EPS_GRID 1.0E-8 + CUTOFF 50 + EPS_FILTER 1.0E-12 + EPS_GRID 1.0E-8 + REL_CUTOFF 10 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI_MP2 + BLOCK_SIZE -1 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &PRINT - &FORCES - &END - &END + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL - ABC [angstrom] 5.0 5.0 5.0 + ABC [angstrom] 5.0 5.0 5.0 PERIODIC XYZ &END CELL + &COORD + C 0.000 0.000 0.300 + H 0.000 1.173 0.000 + &END COORD &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH BASIS_SET AUX_FIT cFIT3 - POTENTIAL GTH-HF-q1 + POTENTIAL GTH-HF-q1 &END KIND &KIND C - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH BASIS_SET AUX_FIT cFIT3 - POTENTIAL GTH-HF-q4 + POTENTIAL GTH-HF-q4 &END KIND - &COORD - C 0.000 0.000 0.300 - H 0.000 1.173 0.000 - &END &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-admm-grad/H2O_grad_admm.inp b/tests/QS/regtest-mp2-admm-grad/H2O_grad_admm.inp index bec338b14f..05330eb95c 100644 --- a/tests/QS/regtest-mp2-admm-grad/H2O_grad_admm.inp +++ b/tests/QS/regtest-mp2-admm-grad/H2O_grad_admm.inp @@ -1,112 +1,113 @@ -&GLOBAL - PROJECT H2O_grad_admm +&GLOBAL PRINT_LEVEL LOW - RUN_TYPE GEO_OPT + PROJECT H2O_grad_admm + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION &GEO_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END GEO_OPT &END MOTION &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - BASIS_SET_FILE_NAME BASIS_ADMM - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME POTENTIAL &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC PBEX - &END + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID - CUTOFF 100 - REL_CUTOFF 30 + CUTOFF 100 + REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-10 - &END QS &POISSON - POISSON_SOLVER WAVELET PERIODIC XYZ + POISSON_SOLVER WAVELET &END POISSON + &QS + EPS_DEFAULT 1.0E-10 + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-4 - MAX_SCF 100 + EPS_SCF 1.0E-4 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 - &SCREENING - SCREEN_ON_INITIAL_P .FALSE. - EPS_SCHWARZ 1.0E-10 - EPS_SCHWARZ_FORCES 1.0E-5 - &END SCREENING &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED T_C_G_DATA t_c_g.dat - &END + &END INTERACTION_POTENTIAL + &SCREENING + EPS_SCHWARZ 1.0E-10 + EPS_SCHWARZ_FORCES 1.0E-5 + SCREEN_ON_INITIAL_P .FALSE. + &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE -1 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .FALSE. &CPHF - EPS_CONV 1.0E-2 - MAX_ITER 10 - &END - &END + EPS_CONV 1.0E-2 + MAX_ITER 10 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS &WFC_GPW - CUTOFF 35 - REL_CUTOFF 10 - EPS_FILTER 1.0E-12 - EPS_GRID 1.0E-8 + CUTOFF 35 + EPS_FILTER 1.0E-12 + EPS_GRID 1.0E-8 + REL_CUTOFF 10 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI_MP2 + BLOCK_SIZE -1 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &PRINT - &FORCES - &END - &END + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL - ABC [angstrom] 5.0 5.0 5.0 + ABC [angstrom] 5.0 5.0 5.0 PERIODIC XYZ &END CELL - &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - BASIS_SET AUX_FIT cFIT3 - POTENTIAL GTH-HF-q1 - &END KIND - &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - BASIS_SET AUX_FIT cFIT3 - POTENTIAL GTH-HF-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 - &END + &END COORD + &KIND H + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + BASIS_SET AUX_FIT cFIT3 + POTENTIAL GTH-HF-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + BASIS_SET AUX_FIT cFIT3 + POTENTIAL GTH-HF-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-admm-grad/H2O_grad_admm_none.inp b/tests/QS/regtest-mp2-admm-grad/H2O_grad_admm_none.inp index d722b506a4..b266a1dc19 100644 --- a/tests/QS/regtest-mp2-admm-grad/H2O_grad_admm_none.inp +++ b/tests/QS/regtest-mp2-admm-grad/H2O_grad_admm_none.inp @@ -1,112 +1,113 @@ -&GLOBAL - PROJECT H2O_grad_admm_none +&GLOBAL PRINT_LEVEL LOW - RUN_TYPE GEO_OPT + PROJECT H2O_grad_admm_none + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION &GEO_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END GEO_OPT &END MOTION &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - BASIS_SET_FILE_NAME BASIS_ADMM - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME POTENTIAL &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC NONE - &END + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID - CUTOFF 100 - REL_CUTOFF 30 + CUTOFF 100 + REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-10 - &END QS &POISSON - POISSON_SOLVER WAVELET PERIODIC XYZ + POISSON_SOLVER WAVELET &END POISSON + &QS + EPS_DEFAULT 1.0E-10 + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-5 - MAX_SCF 100 + EPS_SCF 1.0E-5 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 - &SCREENING - SCREEN_ON_INITIAL_P .FALSE. - EPS_SCHWARZ 1.0E-10 - EPS_SCHWARZ_FORCES 1.0E-6 - &END SCREENING &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED T_C_G_DATA t_c_g.dat - &END + &END INTERACTION_POTENTIAL + &SCREENING + EPS_SCHWARZ 1.0E-10 + EPS_SCHWARZ_FORCES 1.0E-6 + SCREEN_ON_INITIAL_P .FALSE. + &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE -1 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .FALSE. &CPHF - EPS_CONV 1.0E-4 - MAX_ITER 10 - &END - &END + EPS_CONV 1.0E-4 + MAX_ITER 10 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS &WFC_GPW - CUTOFF 35 - REL_CUTOFF 10 - EPS_FILTER 1.0E-12 - EPS_GRID 1.0E-8 + CUTOFF 35 + EPS_FILTER 1.0E-12 + EPS_GRID 1.0E-8 + REL_CUTOFF 10 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI_MP2 + BLOCK_SIZE -1 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &PRINT - &FORCES - &END - &END + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL - ABC [angstrom] 5.0 5.0 5.0 + ABC [angstrom] 5.0 5.0 5.0 PERIODIC XYZ &END CELL - &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - BASIS_SET AUX_FIT cFIT3 - POTENTIAL GTH-HF-q1 - &END KIND - &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - BASIS_SET AUX_FIT cFIT3 - POTENTIAL GTH-HF-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 - &END + &END COORD + &KIND H + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + BASIS_SET AUX_FIT cFIT3 + POTENTIAL GTH-HF-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + BASIS_SET AUX_FIT cFIT3 + POTENTIAL GTH-HF-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-admm-stress-numer/CH_grad_admm_numerical.inp b/tests/QS/regtest-mp2-admm-stress-numer/CH_grad_admm_numerical.inp index 92074502d2..f1abf43300 100644 --- a/tests/QS/regtest-mp2-admm-stress-numer/CH_grad_admm_numerical.inp +++ b/tests/QS/regtest-mp2-admm-stress-numer/CH_grad_admm_numerical.inp @@ -1,39 +1,40 @@ -&GLOBAL - PROJECT GRAD_H2O_gpw_admm_none +&GLOBAL PRINT_LEVEL LOW - RUN_TYPE ENERGY_FORCE + PROJECT GRAD_H2O_gpw_admm_none + RUN_TYPE ENERGY_FORCE &END GLOBAL + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL &DFT - BASIS_SET_FILE_NAME HFX_BASIS - BASIS_SET_FILE_NAME BASIS_ADMM - POTENTIAL_FILE_NAME POTENTIAL - UKS + BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME BASIS_ADMM MULTIPLICITY 2 + POTENTIAL_FILE_NAME POTENTIAL + UKS &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC DEFAULT - &END + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID - CUTOFF 50 - REL_CUTOFF 30 + CUTOFF 50 + REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-10 - &END QS &POISSON - POISSON_SOLVER WAVELET PERIODIC XYZ + POISSON_SOLVER WAVELET &END POISSON + &QS + EPS_DEFAULT 1.0E-10 + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC # We use this coarse EPS_SCF to cut down the computation time for the regtest - EPS_SCF 1.0E-2 - MAX_SCF 100 + EPS_SCF 1.0E-2 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC 2ND_DERIV_ANALYTICAL .FALSE. @@ -43,71 +44,71 @@ &END XC_FUNCTIONAL &HF FRACTION 1.0000000 - &SCREENING - SCREEN_ON_INITIAL_P .FALSE. - EPS_SCHWARZ 1.0E-9 - EPS_SCHWARZ_FORCES 1.0E-6 - &END SCREENING &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED T_C_G_DATA t_c_g.dat - &END + &END INTERACTION_POTENTIAL + &SCREENING + EPS_SCHWARZ 1.0E-9 + EPS_SCHWARZ_FORCES 1.0E-6 + SCREEN_ON_INITIAL_P .FALSE. + &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE -1 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .FALSE. &CPHF - EPS_CONV 1.0E-4 + EPS_CONV 1.0E-4 # Under these conditions, the iteration does not converge at all - MAX_ITER 1 - &END - &END + MAX_ITER 1 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS &WFC_GPW - CUTOFF 25 - REL_CUTOFF 10 - EPS_FILTER 1.0E-12 - EPS_GRID 1.0E-8 + CUTOFF 25 + EPS_FILTER 1.0E-12 + EPS_GRID 1.0E-8 + REL_CUTOFF 10 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI_MP2 + BLOCK_SIZE -1 + &END RI_MP2 + &END WF_CORRELATION &END XC &END DFT &PRINT - &STRESS_TENSOR - &END - &END + &STRESS_TENSOR + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL - ABC [angstrom] 5.0 5.0 5.0 + ABC [angstrom] 5.0 5.0 5.0 PERIODIC XYZ &END CELL + &COORD + C 0.000 0.000 0.300 + H 0.000 1.173 0.000 + &END COORD &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH BASIS_SET AUX_FIT cFIT3 - POTENTIAL GTH-HF-q1 + POTENTIAL GTH-HF-q1 &END KIND &KIND C - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH BASIS_SET AUX_FIT cFIT3 - POTENTIAL GTH-HF-q4 + POTENTIAL GTH-HF-q4 &END KIND - &COORD - C 0.000 0.000 0.300 - H 0.000 1.173 0.000 - &END &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-admm-stress-numer/H2O_grad_admm_numerical.inp b/tests/QS/regtest-mp2-admm-stress-numer/H2O_grad_admm_numerical.inp index 2045da40e2..6cd7bdbe4b 100644 --- a/tests/QS/regtest-mp2-admm-stress-numer/H2O_grad_admm_numerical.inp +++ b/tests/QS/regtest-mp2-admm-stress-numer/H2O_grad_admm_numerical.inp @@ -1,36 +1,37 @@ -&GLOBAL - PROJECT GRAD_H2O_gpw_admm_none +&GLOBAL PRINT_LEVEL LOW - RUN_TYPE ENERGY_FORCE + PROJECT GRAD_H2O_gpw_admm_none + RUN_TYPE ENERGY_FORCE &END GLOBAL + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL &DFT - BASIS_SET_FILE_NAME HFX_BASIS - BASIS_SET_FILE_NAME BASIS_ADMM - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME POTENTIAL &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC DEFAULT - &END + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID - CUTOFF 100 - REL_CUTOFF 30 + CUTOFF 100 + REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-10 - &END QS &POISSON - POISSON_SOLVER WAVELET PERIODIC XYZ + POISSON_SOLVER WAVELET &END POISSON + &QS + EPS_DEFAULT 1.0E-10 + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-5 - MAX_SCF 100 + EPS_SCF 1.0E-5 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC 2ND_DERIV_ANALYTICAL .FALSE. @@ -40,71 +41,71 @@ &END XC_FUNCTIONAL &HF FRACTION 1.0000000 - &SCREENING - SCREEN_ON_INITIAL_P .FALSE. - EPS_SCHWARZ 1.0E-9 - EPS_SCHWARZ_FORCES 1.0E-6 - &END SCREENING &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED T_C_G_DATA t_c_g.dat - &END + &END INTERACTION_POTENTIAL + &SCREENING + EPS_SCHWARZ 1.0E-9 + EPS_SCHWARZ_FORCES 1.0E-6 + SCREEN_ON_INITIAL_P .FALSE. + &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE -1 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .FALSE. &CPHF - EPS_CONV 1.0E-4 - MAX_ITER 10 - &END - &END + EPS_CONV 1.0E-4 + MAX_ITER 10 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS &WFC_GPW - CUTOFF 50 - REL_CUTOFF 10 - EPS_FILTER 1.0E-12 - EPS_GRID 1.0E-8 + CUTOFF 50 + EPS_FILTER 1.0E-12 + EPS_GRID 1.0E-8 + REL_CUTOFF 10 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI_MP2 + BLOCK_SIZE -1 + &END RI_MP2 + &END WF_CORRELATION &END XC &END DFT &PRINT - &STRESS_TENSOR - &END - &END + &STRESS_TENSOR + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL - ABC [angstrom] 4.0 4.0 4.0 + ABC [angstrom] 4.0 4.0 4.0 PERIODIC XYZ &END CELL - &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - BASIS_SET AUX_FIT cFIT3 - POTENTIAL GTH-HF-q1 - &END KIND - &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - BASIS_SET AUX_FIT cFIT3 - POTENTIAL GTH-HF-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 - &END + &END COORD + &KIND H + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + BASIS_SET AUX_FIT cFIT3 + POTENTIAL GTH-HF-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + BASIS_SET AUX_FIT cFIT3 + POTENTIAL GTH-HF-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-admm-stress/CH_stress_admm.inp b/tests/QS/regtest-mp2-admm-stress/CH_stress_admm.inp index 7edaa5bd81..7986bc083d 100644 --- a/tests/QS/regtest-mp2-admm-stress/CH_stress_admm.inp +++ b/tests/QS/regtest-mp2-admm-stress/CH_stress_admm.inp @@ -1,109 +1,110 @@ -&GLOBAL - PROJECT CH_stress_admm +&GLOBAL PRINT_LEVEL LOW - RUN_TYPE ENERGY_FORCE + PROJECT CH_stress_admm + RUN_TYPE ENERGY_FORCE &END GLOBAL + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL &DFT - BASIS_SET_FILE_NAME HFX_BASIS - BASIS_SET_FILE_NAME BASIS_ADMM - POTENTIAL_FILE_NAME POTENTIAL - UKS + BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME BASIS_ADMM MULTIPLICITY 2 + POTENTIAL_FILE_NAME POTENTIAL + UKS &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC PBEX - &END + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID - CUTOFF 100 - REL_CUTOFF 30 + CUTOFF 100 + REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-10 - &END QS &POISSON - POISSON_SOLVER WAVELET PERIODIC XYZ + POISSON_SOLVER WAVELET &END POISSON + &QS + EPS_DEFAULT 1.0E-10 + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-4 - MAX_SCF 100 + EPS_SCF 1.0E-4 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 - &SCREENING - SCREEN_ON_INITIAL_P .FALSE. - EPS_SCHWARZ 1.0E-10 - EPS_SCHWARZ_FORCES 1.0E-4 - &END SCREENING &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED T_C_G_DATA t_c_g.dat - &END + &END INTERACTION_POTENTIAL + &SCREENING + EPS_SCHWARZ 1.0E-10 + EPS_SCHWARZ_FORCES 1.0E-4 + SCREEN_ON_INITIAL_P .FALSE. + &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE -1 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .FALSE. &CPHF - EPS_CONV 1.0E-4 + EPS_CONV 1.0E-4 # Under these conditions, the iteration does not converge at all - MAX_ITER 1 - &END - &END + MAX_ITER 1 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS &WFC_GPW - CUTOFF 25 - REL_CUTOFF 10 - EPS_FILTER 1.0E-6 - EPS_GRID 1.0E-6 + CUTOFF 25 + EPS_FILTER 1.0E-6 + EPS_GRID 1.0E-6 + REL_CUTOFF 10 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI_MP2 + BLOCK_SIZE -1 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &PRINT - &STRESS_TENSOR - &END - &END + &STRESS_TENSOR + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL - ABC [angstrom] 5.0 5.0 5.0 + ABC [angstrom] 5.0 5.0 5.0 PERIODIC XYZ &END CELL + &COORD + C 0.000 0.000 0.300 + H 0.000 1.173 0.000 + &END COORD &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH BASIS_SET AUX_FIT cFIT3 - POTENTIAL GTH-HF-q1 + POTENTIAL GTH-HF-q1 &END KIND &KIND C - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH BASIS_SET AUX_FIT cFIT3 - POTENTIAL GTH-HF-q4 + POTENTIAL GTH-HF-q4 &END KIND - &COORD - C 0.000 0.000 0.300 - H 0.000 1.173 0.000 - &END &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-admm-stress/CH_stress_admm_none.inp b/tests/QS/regtest-mp2-admm-stress/CH_stress_admm_none.inp index f98699430b..4df6b98179 100644 --- a/tests/QS/regtest-mp2-admm-stress/CH_stress_admm_none.inp +++ b/tests/QS/regtest-mp2-admm-stress/CH_stress_admm_none.inp @@ -1,109 +1,110 @@ -&GLOBAL - PROJECT CH_stress_admm_none +&GLOBAL PRINT_LEVEL LOW - RUN_TYPE ENERGY_FORCE + PROJECT CH_stress_admm_none + RUN_TYPE ENERGY_FORCE &END GLOBAL + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL &DFT - BASIS_SET_FILE_NAME HFX_BASIS - BASIS_SET_FILE_NAME BASIS_ADMM - POTENTIAL_FILE_NAME POTENTIAL - UKS + BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME BASIS_ADMM MULTIPLICITY 2 + POTENTIAL_FILE_NAME POTENTIAL + UKS &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC NONE - &END + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID - CUTOFF 100 - REL_CUTOFF 30 + CUTOFF 100 + REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-10 - &END QS &POISSON - POISSON_SOLVER WAVELET PERIODIC XYZ + POISSON_SOLVER WAVELET &END POISSON + &QS + EPS_DEFAULT 1.0E-10 + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-4 - MAX_SCF 100 + EPS_SCF 1.0E-4 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 - &SCREENING - SCREEN_ON_INITIAL_P .FALSE. - EPS_SCHWARZ 1.0E-10 - EPS_SCHWARZ_FORCES 1.0E-6 - &END SCREENING &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED T_C_G_DATA t_c_g.dat - &END + &END INTERACTION_POTENTIAL + &SCREENING + EPS_SCHWARZ 1.0E-10 + EPS_SCHWARZ_FORCES 1.0E-6 + SCREEN_ON_INITIAL_P .FALSE. + &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE -1 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .FALSE. &CPHF - EPS_CONV 1.0E-4 + EPS_CONV 1.0E-4 # Under the given conditions, the itertion will not converge anyway - MAX_ITER 1 - &END - &END + MAX_ITER 1 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS &WFC_GPW - CUTOFF 25 - REL_CUTOFF 10 - EPS_FILTER 1.0E-12 - EPS_GRID 1.0E-8 + CUTOFF 25 + EPS_FILTER 1.0E-12 + EPS_GRID 1.0E-8 + REL_CUTOFF 10 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI_MP2 + BLOCK_SIZE -1 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &PRINT - &STRESS_TENSOR - &END - &END + &STRESS_TENSOR + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL - ABC [angstrom] 5.0 5.0 5.0 + ABC [angstrom] 5.0 5.0 5.0 PERIODIC XYZ &END CELL + &COORD + C 0.000 0.000 0.300 + H 0.000 1.173 0.000 + &END COORD &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH BASIS_SET AUX_FIT cFIT3 - POTENTIAL GTH-HF-q1 + POTENTIAL GTH-HF-q1 &END KIND &KIND C - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH BASIS_SET AUX_FIT cFIT3 - POTENTIAL GTH-HF-q4 + POTENTIAL GTH-HF-q4 &END KIND - &COORD - C 0.000 0.000 0.300 - H 0.000 1.173 0.000 - &END &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-admm-stress/H2O_stress_admm.inp b/tests/QS/regtest-mp2-admm-stress/H2O_stress_admm.inp index d49f9a8bc2..3ebaeb2674 100644 --- a/tests/QS/regtest-mp2-admm-stress/H2O_stress_admm.inp +++ b/tests/QS/regtest-mp2-admm-stress/H2O_stress_admm.inp @@ -1,107 +1,108 @@ -&GLOBAL - PROJECT H2O_stress_admm +&GLOBAL PRINT_LEVEL LOW - RUN_TYPE ENERGY_FORCE + PROJECT H2O_stress_admm + RUN_TYPE ENERGY_FORCE &END GLOBAL + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL &DFT - BASIS_SET_FILE_NAME HFX_BASIS - BASIS_SET_FILE_NAME BASIS_ADMM - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME POTENTIAL &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC PBEX - &END + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID - CUTOFF 100 - REL_CUTOFF 30 + CUTOFF 100 + REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-10 - &END QS &POISSON - POISSON_SOLVER WAVELET PERIODIC XYZ + POISSON_SOLVER WAVELET &END POISSON + &QS + EPS_DEFAULT 1.0E-10 + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-5 - MAX_SCF 100 + EPS_SCF 1.0E-5 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 - &SCREENING - SCREEN_ON_INITIAL_P .FALSE. - EPS_SCHWARZ 1.0E-10 - EPS_SCHWARZ_FORCES 1.0E-6 - &END SCREENING &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED T_C_G_DATA t_c_g.dat - &END + &END INTERACTION_POTENTIAL + &SCREENING + EPS_SCHWARZ 1.0E-10 + EPS_SCHWARZ_FORCES 1.0E-6 + SCREEN_ON_INITIAL_P .FALSE. + &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE -1 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .FALSE. &CPHF - EPS_CONV 1.0E-4 - MAX_ITER 10 - &END - &END + EPS_CONV 1.0E-4 + MAX_ITER 10 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS &WFC_GPW - CUTOFF 50 - REL_CUTOFF 10 - EPS_FILTER 1.0E-12 - EPS_GRID 1.0E-8 + CUTOFF 50 + EPS_FILTER 1.0E-12 + EPS_GRID 1.0E-8 + REL_CUTOFF 10 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI_MP2 + BLOCK_SIZE -1 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &PRINT - &STRESS_TENSOR - &END - &END + &STRESS_TENSOR + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL - ABC [angstrom] 5.0 5.0 5.0 + ABC [angstrom] 5.0 5.0 5.0 PERIODIC XYZ &END CELL - &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - BASIS_SET AUX_FIT cFIT3 - POTENTIAL GTH-HF-q1 - &END KIND - &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - BASIS_SET AUX_FIT cFIT3 - POTENTIAL GTH-HF-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 - &END + &END COORD + &KIND H + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + BASIS_SET AUX_FIT cFIT3 + POTENTIAL GTH-HF-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + BASIS_SET AUX_FIT cFIT3 + POTENTIAL GTH-HF-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-admm-stress/H2O_stress_admm_none.inp b/tests/QS/regtest-mp2-admm-stress/H2O_stress_admm_none.inp index 7520873d39..9c79104fe7 100644 --- a/tests/QS/regtest-mp2-admm-stress/H2O_stress_admm_none.inp +++ b/tests/QS/regtest-mp2-admm-stress/H2O_stress_admm_none.inp @@ -1,107 +1,108 @@ -&GLOBAL - PROJECT H2O_stress_admm_none +&GLOBAL PRINT_LEVEL LOW - RUN_TYPE ENERGY_FORCE + PROJECT H2O_stress_admm_none + RUN_TYPE ENERGY_FORCE &END GLOBAL + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL &DFT - BASIS_SET_FILE_NAME HFX_BASIS - BASIS_SET_FILE_NAME BASIS_ADMM - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME POTENTIAL &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC NONE - &END + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID - CUTOFF 100 - REL_CUTOFF 30 + CUTOFF 100 + REL_CUTOFF 30 &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-10 - &END QS &POISSON - POISSON_SOLVER WAVELET PERIODIC XYZ + POISSON_SOLVER WAVELET &END POISSON + &QS + EPS_DEFAULT 1.0E-10 + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-5 - MAX_SCF 100 + EPS_SCF 1.0E-5 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 - &SCREENING - SCREEN_ON_INITIAL_P .FALSE. - EPS_SCHWARZ 1.0E-10 - EPS_SCHWARZ_FORCES 1.0E-6 - &END SCREENING &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED T_C_G_DATA t_c_g.dat - &END + &END INTERACTION_POTENTIAL + &SCREENING + EPS_SCHWARZ 1.0E-10 + EPS_SCHWARZ_FORCES 1.0E-6 + SCREEN_ON_INITIAL_P .FALSE. + &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE -1 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .FALSE. &CPHF - EPS_CONV 1.0E-4 - MAX_ITER 10 - &END - &END + EPS_CONV 1.0E-4 + MAX_ITER 10 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS &WFC_GPW - CUTOFF 50 - REL_CUTOFF 10 - EPS_FILTER 1.0E-12 - EPS_GRID 1.0E-8 + CUTOFF 50 + EPS_FILTER 1.0E-12 + EPS_GRID 1.0E-8 + REL_CUTOFF 10 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI_MP2 + BLOCK_SIZE -1 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &PRINT - &STRESS_TENSOR - &END - &END + &STRESS_TENSOR + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL - ABC [angstrom] 5.0 5.0 5.0 + ABC [angstrom] 5.0 5.0 5.0 PERIODIC XYZ &END CELL - &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - BASIS_SET AUX_FIT cFIT3 - POTENTIAL GTH-HF-q1 - &END KIND - &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - BASIS_SET AUX_FIT cFIT3 - POTENTIAL GTH-HF-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 - &END + &END COORD + &KIND H + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + BASIS_SET AUX_FIT cFIT3 + POTENTIAL GTH-HF-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + BASIS_SET AUX_FIT cFIT3 + POTENTIAL GTH-HF-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-block/CH3_block_mp2.inp b/tests/QS/regtest-mp2-block/CH3_block_mp2.inp index 9100f103b6..b444bcac8d 100644 --- a/tests/QS/regtest-mp2-block/CH3_block_mp2.inp +++ b/tests/QS/regtest-mp2-block/CH3_block_mp2.inp @@ -1,37 +1,38 @@ &GLOBAL - PROJECT CH3_block_mp2 PRINT_LEVEL MEDIUM + PROJECT CH3_block_mp2 RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + MULTIPLICITY 2 + POTENTIAL_FILE_NAME POTENTIAL + UKS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-5 MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 &SCREENING @@ -40,43 +41,43 @@ &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - &END + MEMORY 500.0 + NUMBER_PROC 2 &INTEGRALS &WFC_GPW - CUTOFF 50 - REL_CUTOFF 20 + CUTOFF 50 EPS_FILTER 1.0E-6 EPS_GRID 1.0E-6 + REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS - MEMORY 500.0 - NUMBER_PROC 2 - &END + &RI_MP2 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC - UKS - MULTIPLICITY 2 &END DFT &SUBSYS &CELL - ABC [angstrom] 6.000 6.000 6.000 + ABC [angstrom] 6.000 6.000 6.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND C - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q4 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q4 &END KIND &TOPOLOGY - COORD_FILE_NAME CH3.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME CH3.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-block/H2O_block_lr.inp b/tests/QS/regtest-mp2-block/H2O_block_lr.inp index 94acccc5c0..28daa8a6ff 100644 --- a/tests/QS/regtest-mp2-block/H2O_block_lr.inp +++ b/tests/QS/regtest-mp2-block/H2O_block_lr.inp @@ -1,38 +1,37 @@ &GLOBAL - PROJECT H2O_block_lr PRINT_LEVEL MEDIUM + PROJECT H2O_block_lr RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS RESTART EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS RESTART ! ADDED_MOS 15000 15000 &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 &SCREENING @@ -41,48 +40,50 @@ &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - &END + MEMORY 200. + NUMBER_PROC 2 &INTEGRALS &INTERACTION_POTENTIAL - POTENTIAL_TYPE LONGRANGE OMEGA 0.5 + POTENTIAL_TYPE LONGRANGE &END INTERACTION_POTENTIAL &WFC_GPW - CUTOFF 50 - REL_CUTOFF 20 - EPS_GRID 1.0E-6 + CUTOFF 50 EPS_FILTER 1.0E-6 + EPS_GRID 1.0E-6 + REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS - MEMORY 200. - NUMBER_PROC 2 &RI DO_SVD T &END RI - &END + &RI_MP2 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 6.000 6.000 6.000 + ABC [angstrom] 6.000 6.000 6.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-block/H2O_block_mp2.inp b/tests/QS/regtest-mp2-block/H2O_block_mp2.inp index 21ce669904..c6c07d208f 100644 --- a/tests/QS/regtest-mp2-block/H2O_block_mp2.inp +++ b/tests/QS/regtest-mp2-block/H2O_block_mp2.inp @@ -1,37 +1,36 @@ &GLOBAL - PROJECT H2O_block_mp2 PRINT_LEVEL MEDIUM + PROJECT H2O_block_mp2 RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-12 + METHOD GPW &END QS &SCF - SCF_GUESS RESTART EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS RESTART ! ADDED_MOS 15000 15000 &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 &SCREENING @@ -40,41 +39,43 @@ &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - &END + MEMORY 200. + NUMBER_PROC 2 &INTEGRALS &WFC_GPW - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 EPS_FILTER 1.0E-6 EPS_GRID 1.0E-6 + REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS - MEMORY 200. - NUMBER_PROC 2 - &END + &RI_MP2 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 7.000 7.000 7.000 + ABC [angstrom] 7.000 7.000 7.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-block/H2O_block_mp2_grad.inp b/tests/QS/regtest-mp2-block/H2O_block_mp2_grad.inp index d6070bc5e5..2039edad5c 100644 --- a/tests/QS/regtest-mp2-block/H2O_block_mp2_grad.inp +++ b/tests/QS/regtest-mp2-block/H2O_block_mp2_grad.inp @@ -1,98 +1,100 @@ &GLOBAL - PROJECT H2O_block_mp2_grad PRINT_LEVEL LOW - RUN_TYPE GEO_OPT + PROJECT H2O_block_mp2_grad + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION &GEO_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END GEO_OPT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 150 - REL_CUTOFF 30 + CUTOFF 150 + REL_CUTOFF 30 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-12 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 100 + EPS_SCF 1.0E-6 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 - &SCREENING - SCREEN_ON_INITIAL_P .FALSE. - EPS_SCHWARZ 1.0E-6 - EPS_SCHWARZ_FORCES 1.0E-6 - &END SCREENING &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED T_C_G_DATA t_c_g.dat - &END + &END INTERACTION_POTENTIAL + &SCREENING + EPS_SCHWARZ 1.0E-6 + EPS_SCHWARZ_FORCES 1.0E-6 + SCREEN_ON_INITIAL_P .FALSE. + &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE 1 - &END + MEMORY 1.00 + NUMBER_PROC 2 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .TRUE. &CPHF - EPS_CONV 1.0E-4 - MAX_ITER 10 - &END - &END + EPS_CONV 1.0E-4 + MAX_ITER 10 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS &WFC_GPW - CUTOFF 50 - REL_CUTOFF 20 - EPS_FILTER 1.0E-12 - EPS_GRID 1.0E-8 + CUTOFF 50 + EPS_FILTER 1.0E-12 + EPS_GRID 1.0E-8 + REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 2 - &END + &RI_MP2 + BLOCK_SIZE 1 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &PRINT - &FORCES - &END - &END + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL - ABC [angstrom] 5.0 5.0 5.0 + ABC [angstrom] 5.0 5.0 5.0 &END CELL - &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 - &END KIND - &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 - &END + &END COORD + &KIND H + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-block/H2O_block_rpa.inp b/tests/QS/regtest-mp2-block/H2O_block_rpa.inp index e9ee4c768e..dde6406818 100644 --- a/tests/QS/regtest-mp2-block/H2O_block_rpa.inp +++ b/tests/QS/regtest-mp2-block/H2O_block_rpa.inp @@ -1,46 +1,47 @@ &GLOBAL - PROJECT H2O_block_rpa PRINT_LEVEL MEDIUM + PROJECT H2O_block_rpa RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 2 &INTEGRALS ERI_METHOD GPW &WFC_GPW - CUTOFF 100 + CUTOFF 100 REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS @@ -54,31 +55,31 @@ &END SCREENING &END HF &END RI_RPA - MEMORY 200. - NUMBER_PROC 2 - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 6.000 6.000 6.000 + ABC [angstrom] 6.000 6.000 6.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-block/H2O_block_rpa_grad.inp b/tests/QS/regtest-mp2-block/H2O_block_rpa_grad.inp index 00ec9c3659..a2c7d131ad 100644 --- a/tests/QS/regtest-mp2-block/H2O_block_rpa_grad.inp +++ b/tests/QS/regtest-mp2-block/H2O_block_rpa_grad.inp @@ -1,79 +1,81 @@ &GLOBAL - PROJECT H2O_block_rpa_grad PRINT_LEVEL MEDIUM + PROJECT H2O_block_rpa_grad RUN_TYPE GEO_OPT &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &MOTION &GEO_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END GEO_OPT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC XYZ POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-10 + METHOD GPW &END QS &SCF - SCF_GUESS RESTART EPS_SCF 1.0E-6 MAX_SCF 100 + SCF_GUESS RESTART ! ADDED_MOS 15000 15000 &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION - &RI_RPA - MINIMAX - QUADRATURE_POINTS 4 - &END + MEMORY 200. + NUMBER_PROC 2 &INTEGRALS ERI_METHOD GPW &WFC_GPW - CUTOFF 50 + CUTOFF 50 REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS - MEMORY 200. - NUMBER_PROC 2 - &END + &RI_RPA + MINIMAX + QUADRATURE_POINTS 4 + &END RI_RPA + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 4.000 4.000 4.000 + ABC [angstrom] 4.000 4.000 4.000 PERIODIC XYZ &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-block/H2O_block_sos_mp2_grad.inp b/tests/QS/regtest-mp2-block/H2O_block_sos_mp2_grad.inp index 89b9b8556c..ccf72404dc 100644 --- a/tests/QS/regtest-mp2-block/H2O_block_sos_mp2_grad.inp +++ b/tests/QS/regtest-mp2-block/H2O_block_sos_mp2_grad.inp @@ -1,42 +1,42 @@ &GLOBAL - PROJECT H2O_block_sos_mp2_grad PRINT_LEVEL MEDIUM + PROJECT H2O_block_sos_mp2_grad RUN_TYPE GEO_OPT &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &MOTION &GEO_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END GEO_OPT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC XYZ POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-10 + METHOD GPW &END QS &SCF - SCF_GUESS RESTART EPS_SCF 1.0E-6 MAX_SCF 100 + SCF_GUESS RESTART ! ADDED_MOS 15000 15000 &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 &SCREENING @@ -45,41 +45,43 @@ &END SCREENING &END HF &WF_CORRELATION - &RI_SOS_MP2 - QUADRATURE_POINTS 4 - &END + MEMORY 200. + NUMBER_PROC 2 &INTEGRALS ERI_METHOD GPW &WFC_GPW - CUTOFF 50 + CUTOFF 50 REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS - MEMORY 200. - NUMBER_PROC 2 - &END + &RI_SOS_MP2 + QUADRATURE_POINTS 4 + &END RI_SOS_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 4.000 4.000 4.000 + ABC [angstrom] 4.000 4.000 4.000 PERIODIC XYZ &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-grad-1/H2O_grad_blksize.inp b/tests/QS/regtest-mp2-grad-1/H2O_grad_blksize.inp index e8fa782705..16058a7078 100644 --- a/tests/QS/regtest-mp2-grad-1/H2O_grad_blksize.inp +++ b/tests/QS/regtest-mp2-grad-1/H2O_grad_blksize.inp @@ -1,98 +1,100 @@ &GLOBAL - PROJECT H2O_grad_blksize PRINT_LEVEL LOW - RUN_TYPE GEO_OPT + PROJECT H2O_grad_blksize + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION &GEO_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END GEO_OPT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 150 - REL_CUTOFF 30 + CUTOFF 150 + REL_CUTOFF 30 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-12 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 100 + EPS_SCF 1.0E-6 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 - &SCREENING - SCREEN_ON_INITIAL_P .FALSE. - EPS_SCHWARZ 1.0E-6 - EPS_SCHWARZ_FORCES 1.0E-6 - &END SCREENING &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED T_C_G_DATA t_c_g.dat - &END + &END INTERACTION_POTENTIAL + &SCREENING + EPS_SCHWARZ 1.0E-6 + EPS_SCHWARZ_FORCES 1.0E-6 + SCREEN_ON_INITIAL_P .FALSE. + &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE 2 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .TRUE. &CPHF - EPS_CONV 1.0E-4 - MAX_ITER 10 - &END - &END + EPS_CONV 1.0E-4 + MAX_ITER 10 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS &WFC_GPW - CUTOFF 50 - REL_CUTOFF 20 - EPS_FILTER 1.0E-12 - EPS_GRID 1.0E-8 + CUTOFF 50 + EPS_FILTER 1.0E-12 + EPS_GRID 1.0E-8 + REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI_MP2 + BLOCK_SIZE 2 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &PRINT - &FORCES - &END - &END + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL - ABC [angstrom] 5.0 5.0 5.0 + ABC [angstrom] 5.0 5.0 5.0 &END CELL - &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 - &END KIND - &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 - &END + &END COORD + &KIND H + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-grad-1/H2O_grad_gpw.inp b/tests/QS/regtest-mp2-grad-1/H2O_grad_gpw.inp index 59b1f5b7ef..2a8ad9eeda 100644 --- a/tests/QS/regtest-mp2-grad-1/H2O_grad_gpw.inp +++ b/tests/QS/regtest-mp2-grad-1/H2O_grad_gpw.inp @@ -1,98 +1,100 @@ &GLOBAL - PROJECT GRAD_H2O_gpw PRINT_LEVEL LOW - RUN_TYPE GEO_OPT + PROJECT GRAD_H2O_gpw + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION &GEO_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END GEO_OPT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 150 - REL_CUTOFF 30 + CUTOFF 150 + REL_CUTOFF 30 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-12 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 100 + EPS_SCF 1.0E-6 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 - &SCREENING - SCREEN_ON_INITIAL_P .FALSE. - EPS_SCHWARZ 1.0E-6 - EPS_SCHWARZ_FORCES 1.0E-6 - &END SCREENING &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED T_C_G_DATA t_c_g.dat - &END + &END INTERACTION_POTENTIAL + &SCREENING + EPS_SCHWARZ 1.0E-6 + EPS_SCHWARZ_FORCES 1.0E-6 + SCREEN_ON_INITIAL_P .FALSE. + &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE 1 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .TRUE. &CPHF - EPS_CONV 1.0E-4 - MAX_ITER 10 - &END - &END + EPS_CONV 1.0E-4 + MAX_ITER 10 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS &WFC_GPW - CUTOFF 50 - REL_CUTOFF 20 - EPS_FILTER 1.0E-12 - EPS_GRID 1.0E-8 + CUTOFF 50 + EPS_FILTER 1.0E-12 + EPS_GRID 1.0E-8 + REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI_MP2 + BLOCK_SIZE 1 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &PRINT - &FORCES - &END - &END + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL - ABC [angstrom] 5.0 5.0 5.0 + ABC [angstrom] 5.0 5.0 5.0 &END CELL - &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 - &END KIND - &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 - &END + &END COORD + &KIND H + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-grad-1/H2O_grad_gpw_single_group.inp b/tests/QS/regtest-mp2-grad-1/H2O_grad_gpw_single_group.inp index 8c22bc2380..7198a39183 100644 --- a/tests/QS/regtest-mp2-grad-1/H2O_grad_gpw_single_group.inp +++ b/tests/QS/regtest-mp2-grad-1/H2O_grad_gpw_single_group.inp @@ -1,99 +1,101 @@ &GLOBAL - PROJECT GRAD_H2O_gpw_single_group PRINT_LEVEL LOW - RUN_TYPE GEO_OPT + PROJECT GRAD_H2O_gpw_single_group + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION &GEO_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END GEO_OPT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 150 - REL_CUTOFF 30 + CUTOFF 150 + REL_CUTOFF 30 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-12 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 100 + EPS_SCF 1.0E-6 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 - &SCREENING - SCREEN_ON_INITIAL_P .FALSE. - EPS_SCHWARZ 1.0E-6 - EPS_SCHWARZ_FORCES 1.0E-6 - &END SCREENING &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED T_C_G_DATA t_c_g.dat - &END + &END INTERACTION_POTENTIAL + &SCREENING + EPS_SCHWARZ 1.0E-6 + EPS_SCHWARZ_FORCES 1.0E-6 + SCREEN_ON_INITIAL_P .FALSE. + &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE 1 - NUMBER_INTEGRATION_GROUPS 1 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .TRUE. &CPHF - EPS_CONV 1.0E-4 - MAX_ITER 10 - &END - &END + EPS_CONV 1.0E-4 + MAX_ITER 10 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS &WFC_GPW - CUTOFF 50 - REL_CUTOFF 20 - EPS_FILTER 1.0E-12 - EPS_GRID 1.0E-8 + CUTOFF 50 + EPS_FILTER 1.0E-12 + EPS_GRID 1.0E-8 + REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI_MP2 + BLOCK_SIZE 1 + NUMBER_INTEGRATION_GROUPS 1 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &PRINT - &FORCES - &END - &END + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL - ABC [angstrom] 5.0 5.0 5.0 + ABC [angstrom] 5.0 5.0 5.0 &END CELL - &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 - &END KIND - &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 - &END + &END COORD + &KIND H + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-grad-1/H2O_grad_mme.inp b/tests/QS/regtest-mp2-grad-1/H2O_grad_mme.inp index db9691dd04..f9706311b4 100644 --- a/tests/QS/regtest-mp2-grad-1/H2O_grad_mme.inp +++ b/tests/QS/regtest-mp2-grad-1/H2O_grad_mme.inp @@ -1,103 +1,105 @@ &GLOBAL - PROJECT GRAD_H2O_gpw - PRINT_LEVEL LOW - RUN_TYPE GEO_OPT - &TIMINGS - THRESHOLD 0.001 - &END + PRINT_LEVEL LOW + PROJECT GRAD_H2O_gpw + RUN_TYPE GEO_OPT + &TIMINGS + THRESHOLD 0.001 + &END TIMINGS &END GLOBAL + &MOTION - &GEO_OPT - MAX_ITER 1 - &END + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT &END MOTION + &FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 150 - REL_CUTOFF 30 - &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-12 - &END QS - &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 100 - &END SCF - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - FRACTION 1.0000000 - &SCREENING - SCREEN_ON_INITIAL_P .FALSE. - EPS_SCHWARZ 1.0E-9 - EPS_SCHWARZ_FORCES 1.0E-9 - &END SCREENING - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - T_C_G_DATA t_c_g.dat - &END - &END HF - &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE 1 - &END + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 150 + REL_CUTOFF 30 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + METHOD GPW + &END QS + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 100 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + FRACTION 1.0000000 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &SCREENING + EPS_SCHWARZ 1.0E-9 + EPS_SCHWARZ_FORCES 1.0E-9 + SCREEN_ON_INITIAL_P .FALSE. + &END SCREENING + &END HF + &WF_CORRELATION + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS - EPS_CANONICAL 0.0001 - FREE_HFX_BUFFER .TRUE. - &CPHF - EPS_CONV 1.0E-4 - MAX_ITER 10 - &END - &END - &INTEGRALS - &WFC_GPW - CUTOFF 100 - REL_CUTOFF 30 - EPS_FILTER 1.0E-6 - EPS_GRID 1.0E-6 - &END WFC_GPW - ERI_METHOD MME - &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END - &END XC - &END DFT - &PRINT - &FORCES - &END - &END - &SUBSYS - &CELL - ABC [angstrom] 5.0 5.0 5.0 - &END CELL - &KIND H - BASIS_SET SZV-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 - &END KIND - &KIND O - BASIS_SET SZV-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 - &END KIND - &COORD - O 0.000000 0.000000 -0.211000 - H 0.000000 -0.844000 0.495000 - H 0.000000 0.744000 0.495000 - &END - &TOPOLOGY - &CENTER_COORDINATES - &END - &END TOPOLOGY - &END SUBSYS + EPS_CANONICAL 0.0001 + FREE_HFX_BUFFER .TRUE. + &CPHF + EPS_CONV 1.0E-4 + MAX_ITER 10 + &END CPHF + &END CANONICAL_GRADIENTS + &INTEGRALS + ERI_METHOD MME + &WFC_GPW + CUTOFF 100 + EPS_FILTER 1.0E-6 + EPS_GRID 1.0E-6 + REL_CUTOFF 30 + &END WFC_GPW + &END INTEGRALS + &RI_MP2 + BLOCK_SIZE 1 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &SUBSYS + &CELL + ABC [angstrom] 5.0 5.0 5.0 + &END CELL + &COORD + O 0.000000 0.000000 -0.211000 + H 0.000000 -0.844000 0.495000 + H 0.000000 0.744000 0.495000 + &END COORD + &KIND H + BASIS_SET SZV-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 + &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-grad-1/H2O_grad_ri-hfx.inp b/tests/QS/regtest-mp2-grad-1/H2O_grad_ri-hfx.inp index bd7e2861cc..91687e905f 100644 --- a/tests/QS/regtest-mp2-grad-1/H2O_grad_ri-hfx.inp +++ b/tests/QS/regtest-mp2-grad-1/H2O_grad_ri-hfx.inp @@ -1,106 +1,108 @@ &GLOBAL - PROJECT GRAD_H2O_gpw - PRINT_LEVEL LOW - RUN_TYPE GEO_OPT - &TIMINGS - THRESHOLD 0.001 - &END + PRINT_LEVEL LOW + PROJECT GRAD_H2O_gpw + RUN_TYPE GEO_OPT + &TIMINGS + THRESHOLD 0.001 + &END TIMINGS &END GLOBAL + &MOTION - &GEO_OPT - MAX_ITER 1 - &END + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT &END MOTION + &FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 150 - REL_CUTOFF 30 - &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-12 - &END QS - &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 100 - &END SCF - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - FRACTION 1.0000000 - &SCREENING - SCREEN_ON_INITIAL_P .FALSE. - EPS_SCHWARZ 1.0E-9 - EPS_SCHWARZ_FORCES 1.0E-9 - &END SCREENING - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - T_C_G_DATA t_c_g.dat - &END - &RI - EPS_FILTER 1.0E-12 - &END RI - &END HF - &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE 1 - &END + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 150 + REL_CUTOFF 30 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + METHOD GPW + &END QS + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 100 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + FRACTION 1.0000000 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &RI + EPS_FILTER 1.0E-12 + &END RI + &SCREENING + EPS_SCHWARZ 1.0E-9 + EPS_SCHWARZ_FORCES 1.0E-9 + SCREEN_ON_INITIAL_P .FALSE. + &END SCREENING + &END HF + &WF_CORRELATION + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS - EPS_CANONICAL 0.0001 - FREE_HFX_BUFFER .TRUE. - &CPHF - EPS_CONV 1.0E-4 - MAX_ITER 10 - &END - &END - &INTEGRALS - &WFC_GPW - CUTOFF 100 - REL_CUTOFF 30 - EPS_FILTER 1.0E-6 - EPS_GRID 1.0E-6 - &END WFC_GPW - ERI_METHOD MME - &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END - &END XC - &END DFT - &PRINT - &FORCES - &END - &END - &SUBSYS - &CELL - ABC [angstrom] 5.0 5.0 5.0 - &END CELL - &KIND H - BASIS_SET SZV-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 - &END KIND - &KIND O - BASIS_SET SZV-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 - &END KIND - &COORD - O 0.000000 0.000000 -0.211000 - H 0.000000 -0.844000 0.495000 - H 0.000000 0.744000 0.495000 - &END - &TOPOLOGY - &CENTER_COORDINATES - &END - &END TOPOLOGY - &END SUBSYS + EPS_CANONICAL 0.0001 + FREE_HFX_BUFFER .TRUE. + &CPHF + EPS_CONV 1.0E-4 + MAX_ITER 10 + &END CPHF + &END CANONICAL_GRADIENTS + &INTEGRALS + ERI_METHOD MME + &WFC_GPW + CUTOFF 100 + EPS_FILTER 1.0E-6 + EPS_GRID 1.0E-6 + REL_CUTOFF 30 + &END WFC_GPW + &END INTEGRALS + &RI_MP2 + BLOCK_SIZE 1 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &SUBSYS + &CELL + ABC [angstrom] 5.0 5.0 5.0 + &END CELL + &COORD + O 0.000000 0.000000 -0.211000 + H 0.000000 -0.844000 0.495000 + H 0.000000 0.744000 0.495000 + &END COORD + &KIND H + BASIS_SET SZV-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 + &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-grad-1/H2_H2_no_freeHFX.inp b/tests/QS/regtest-mp2-grad-1/H2_H2_no_freeHFX.inp index 6b13e04651..c6cc3efaf3 100644 --- a/tests/QS/regtest-mp2-grad-1/H2_H2_no_freeHFX.inp +++ b/tests/QS/regtest-mp2-grad-1/H2_H2_no_freeHFX.inp @@ -1,88 +1,90 @@ &GLOBAL - PROJECT GRAD_H2_gpw PRINT_LEVEL LOW - RUN_TYPE GEO_OPT + PROJECT GRAD_H2_gpw + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION &GEO_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END GEO_OPT &END MOTION + &FORCE_EVAL - &PRINT - &FORCES - &END - &END METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 150 - REL_CUTOFF 20 + CUTOFF 150 + REL_CUTOFF 20 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-6 MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 &SCREENING - EPS_SCHWARZ 1.0E-9 - EPS_SCHWARZ_FORCES 1.0E-3 + EPS_SCHWARZ 1.0E-9 + EPS_SCHWARZ_FORCES 1.0E-3 SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - &END + MEMORY 1000.0 + NUMBER_PROC 1 &CANONICAL_GRADIENTS - EPS_CANONICAL 0.00001 + EPS_CANONICAL 0.00001 FREE_HFX_BUFFER .FALSE. &CPHF - EPS_CONV 1.0E-6 - MAX_ITER 50 - &END - &END + EPS_CONV 1.0E-6 + MAX_ITER 50 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS &WFC_GPW - CUTOFF 100 + CUTOFF 100 REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS - MEMORY 1000.0 - NUMBER_PROC 1 - &END + &RI_MP2 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL - ABC [angstrom] 4.000 4.000 8.000 + ABC [angstrom] 4.000 4.000 8.000 PERIODIC NONE &END CELL - &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 - &END KIND &COORD H 0.000000 0.000000 1.000000 H 0.000000 0.000000 1.740000 H 0.000000 0.000000 6.260000 H 0.000000 0.000000 7.000000 - &END + &END COORD + &KIND H + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-grad-1/H2_MP2_debug.inp b/tests/QS/regtest-mp2-grad-1/H2_MP2_debug.inp index 6e014585bc..060c075e52 100644 --- a/tests/QS/regtest-mp2-grad-1/H2_MP2_debug.inp +++ b/tests/QS/regtest-mp2-grad-1/H2_MP2_debug.inp @@ -1,103 +1,105 @@ &GLOBAL - PROJECT test - PRINT_LEVEL LOW - RUN_TYPE DEBUG + PRINT_LEVEL LOW + PROJECT test + RUN_TYPE DEBUG &END GLOBAL + &DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .FALSE. - STOP_ON_MISMATCH T - DE 0.001 -&END + DE 0.001 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .TRUE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL - &QS - METHOD GPW - EPS_DEFAULT 1.0E-12 - &END QS - &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-7 - MAX_SCF 100 - &END SCF - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - FRACTION 1.0000000 - &SCREENING - SCREEN_ON_INITIAL_P .FALSE. - EPS_SCHWARZ 1.0E-9 - EPS_SCHWARZ_FORCES 1.0E-9 - &END SCREENING - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - T_C_G_DATA t_c_g.dat - &END - &END HF - &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE 1 - &END + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL + &QS + EPS_DEFAULT 1.0E-12 + METHOD GPW + &END QS + &SCF + EPS_SCF 1.0E-7 + MAX_SCF 100 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + FRACTION 1.0000000 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &SCREENING + EPS_SCHWARZ 1.0E-9 + EPS_SCHWARZ_FORCES 1.0E-9 + SCREEN_ON_INITIAL_P .FALSE. + &END SCREENING + &END HF + &WF_CORRELATION + MEMORY 2.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS - EPS_CANONICAL 0.0001 - FREE_HFX_BUFFER .TRUE. - &CPHF - EPS_CONV 1.0E-6 - MAX_ITER 60 - &END - &END - &INTEGRALS - &WFC_GPW - CUTOFF 100 - REL_CUTOFF 30 - EPS_FILTER 1.0E-6 - EPS_GRID 1.0E-6 - &END WFC_GPW - ERI_METHOD MME - &END INTEGRALS - MEMORY 2.00 - NUMBER_PROC 1 - &END - &END XC - &END DFT - &PRINT - &FORCES - &END - &END - &SUBSYS - &CELL - ABC [angstrom] 5.0 5.0 5.0 - &END CELL - &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 - &END KIND - &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 - &END KIND - &KIND F - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q7 - &END KIND - &COORD - H 0.000000 0.000000 0.380000 - H 0.000000 0.000000 -0.380000 - &END - &TOPOLOGY - &CENTER_COORDINATES - &END - &END TOPOLOGY - &END SUBSYS + EPS_CANONICAL 0.0001 + FREE_HFX_BUFFER .TRUE. + &CPHF + EPS_CONV 1.0E-6 + MAX_ITER 60 + &END CPHF + &END CANONICAL_GRADIENTS + &INTEGRALS + ERI_METHOD MME + &WFC_GPW + CUTOFF 100 + EPS_FILTER 1.0E-6 + EPS_GRID 1.0E-6 + REL_CUTOFF 30 + &END WFC_GPW + &END INTEGRALS + &RI_MP2 + BLOCK_SIZE 1 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &SUBSYS + &CELL + ABC [angstrom] 5.0 5.0 5.0 + &END CELL + &COORD + H 0.000000 0.000000 0.380000 + H 0.000000 0.000000 -0.380000 + &END COORD + &KIND H + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 + &END KIND + &KIND F + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q7 + &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-grad-1/HF_dipole.inp b/tests/QS/regtest-mp2-grad-1/HF_dipole.inp index 33112f985e..c37d1bd6a2 100644 --- a/tests/QS/regtest-mp2-grad-1/HF_dipole.inp +++ b/tests/QS/regtest-mp2-grad-1/HF_dipole.inp @@ -1,100 +1,101 @@ &GLOBAL - PROJECT DIPOLE_HF_gpw PRINT_LEVEL LOW - RUN_TYPE ENERGY_FORCE + PROJECT DIPOLE_HF_gpw + RUN_TYPE ENERGY_FORCE &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - POTENTIAL_FILE_NAME POTENTIAL + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 150 - REL_CUTOFF 30 + CUTOFF 150 + REL_CUTOFF 30 &END MGRID &PRINT &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS &VORONOI + MOLECULAR_PROPERTIES + REFINEMENT_FACTOR 1 SANITY_CHECK T VERBOSE T - REFINEMENT_FACTOR 1 - MOLECULAR_PROPERTIES - &END - &END + &END VORONOI + &END PRINT &QS - METHOD GPW EPS_DEFAULT 1.0E-12 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 100 + EPS_SCF 1.0E-6 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 - &SCREENING - SCREEN_ON_INITIAL_P .FALSE. - EPS_SCHWARZ 1.0E-6 - EPS_SCHWARZ_FORCES 1.0E-6 - &END SCREENING &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED T_C_G_DATA t_c_g.dat - &END + &END INTERACTION_POTENTIAL + &SCREENING + EPS_SCHWARZ 1.0E-6 + EPS_SCHWARZ_FORCES 1.0E-6 + SCREEN_ON_INITIAL_P .FALSE. + &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .TRUE. &CPHF - EPS_CONV 1.0E-4 - MAX_ITER 10 - &END - &END + EPS_CONV 1.0E-4 + MAX_ITER 10 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS &WFC_GPW - CUTOFF 50 - REL_CUTOFF 20 - EPS_FILTER 1.0E-12 - EPS_GRID 1.0E-8 + CUTOFF 50 + EPS_FILTER 1.0E-12 + EPS_GRID 1.0E-8 + REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI_MP2 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &PRINT - &FORCES - &END - &END + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL - ABC [angstrom] 5.0 5.0 5.0 + ABC [angstrom] 5.0 5.0 5.0 &END CELL - &KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 - &END KIND - &KIND F - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q7 - &END KIND &COORD F 0.000000 0.000000 0.000000 HF H 0.000000 0.000000 1.050000 HF - &END + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND F + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q7 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-grad-2/CH_dyn_screen.inp b/tests/QS/regtest-mp2-grad-2/CH_dyn_screen.inp index 6c2f7927da..dbbd7bddaf 100644 --- a/tests/QS/regtest-mp2-grad-2/CH_dyn_screen.inp +++ b/tests/QS/regtest-mp2-grad-2/CH_dyn_screen.inp @@ -1,108 +1,110 @@ &GLOBAL - PROJECT CH_dyn_screen PRINT_LEVEL LOW + PROJECT CH_dyn_screen RUN_TYPE MD &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &MOTION &MD ENSEMBLE NVE - STEPS 1 + STEPS 1 TEMPERATURE 300.0 - &END + &END MD &END MOTION + &FORCE_EVAL METHOD Quickstep - &PRINT - &FORCES MEDIUM - &END FORCES - &END PRINT &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL -# AUTO_BASIS RI_AUX MEDIUM + BASIS_SET_FILE_NAME GTH_BASIS_SETS + BASIS_SET_FILE_NAME HFX_BASIS + MULTIPLICITY 2 + POTENTIAL_FILE_NAME POTENTIAL + UKS + # AUTO_BASIS RI_AUX MEDIUM &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-10 EPS_PGF_ORB 1.0E-20 + METHOD GPW &END QS &SCF EPS_SCF 1.0E-5 MAX_SCF 100 &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL &SCREENING EPS_SCHWARZ 1.0E-4 EPS_SCHWARZ_FORCES 1.0E-4 SCREEN_ON_INITIAL_P .TRUE. &END SCREENING - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 1.5 - T_C_G_DATA t_c_g.dat - &END &END HF &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE 1 - &END + MEMORY 500.0 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.1 FREE_HFX_BUFFER .TRUE. - &END + &END CANONICAL_GRADIENTS &INTEGRALS - &WFC_GPW - CUTOFF 20 - REL_CUTOFF 7 - EPS_GRID 1.0E-4 - EPS_FILTER 1.0E-4 - &END WFC_GPW + &WFC_GPW + CUTOFF 20 + EPS_FILTER 1.0E-4 + EPS_GRID 1.0E-4 + REL_CUTOFF 7 + &END WFC_GPW &END INTEGRALS - MEMORY 500.0 - NUMBER_PROC 1 - &END + &RI_MP2 + BLOCK_SIZE 1 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC - UKS - MULTIPLICITY 2 &END DFT + &PRINT + &FORCES MEDIUM + &END FORCES + &END PRINT &SUBSYS - &VELOCITY - -3.2622994705992867E-05 7.7514555791024684E-05 3.9686497130956002E-05 - 0.0 0.0 0.0 - &END VELOCITY -# -2.5559027122990370E-04 -9.2228252501752594E-04 4.5286618039725633E-04 -# 1.6657210614800535E-04 -8.4758917186367037E-04 -2.2362984387179316E-03 -# 0.0 0.0 0.0 -# &END VELOCITY + # -2.5559027122990370E-04 -9.2228252501752594E-04 4.5286618039725633E-04 + # 1.6657210614800535E-04 -8.4758917186367037E-04 -2.2362984387179316E-03 + # 0.0 0.0 0.0 + # &END VELOCITY &CELL ABC [angstrom] 5.0 5.0 5.0 &END CELL &KIND H - BASIS_SET SZV-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET SZV-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND C - BASIS_SET SZV-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q4 + BASIS_SET SZV-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q4 &END KIND &TOPOLOGY - COORD_FILE_NAME CH.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME CH.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY + &VELOCITY + -3.2622994705992867E-05 7.7514555791024684E-05 3.9686497130956002E-05 + 0.0 0.0 0.0 + &END VELOCITY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-grad-2/CH_dyn_screen_single_group.inp b/tests/QS/regtest-mp2-grad-2/CH_dyn_screen_single_group.inp index 125bc1bcdb..637895158b 100644 --- a/tests/QS/regtest-mp2-grad-2/CH_dyn_screen_single_group.inp +++ b/tests/QS/regtest-mp2-grad-2/CH_dyn_screen_single_group.inp @@ -1,109 +1,111 @@ &GLOBAL - PROJECT CH_dyn_screen_single_group PRINT_LEVEL LOW + PROJECT CH_dyn_screen_single_group RUN_TYPE MD &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &MOTION &MD ENSEMBLE NVE - STEPS 1 + STEPS 1 TEMPERATURE 300.0 - &END + &END MD &END MOTION + &FORCE_EVAL METHOD Quickstep - &PRINT - &FORCES MEDIUM - &END FORCES - &END PRINT &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL -# AUTO_BASIS RI_AUX MEDIUM + BASIS_SET_FILE_NAME GTH_BASIS_SETS + BASIS_SET_FILE_NAME HFX_BASIS + MULTIPLICITY 2 + POTENTIAL_FILE_NAME POTENTIAL + UKS + # AUTO_BASIS RI_AUX MEDIUM &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-10 EPS_PGF_ORB 1.0E-20 + METHOD GPW &END QS &SCF EPS_SCF 1.0E-5 MAX_SCF 100 &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL &SCREENING EPS_SCHWARZ 1.0E-4 EPS_SCHWARZ_FORCES 1.0E-4 SCREEN_ON_INITIAL_P .TRUE. &END SCREENING - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 1.5 - T_C_G_DATA t_c_g.dat - &END &END HF &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE 1 - NUMBER_INTEGRATION_GROUPS 1 - &END + MEMORY 500.0 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.1 FREE_HFX_BUFFER .TRUE. - &END + &END CANONICAL_GRADIENTS &INTEGRALS - &WFC_GPW - CUTOFF 20 - REL_CUTOFF 7 - EPS_GRID 1.0E-4 - EPS_FILTER 1.0E-4 - &END WFC_GPW + &WFC_GPW + CUTOFF 20 + EPS_FILTER 1.0E-4 + EPS_GRID 1.0E-4 + REL_CUTOFF 7 + &END WFC_GPW &END INTEGRALS - MEMORY 500.0 - NUMBER_PROC 1 - &END + &RI_MP2 + BLOCK_SIZE 1 + NUMBER_INTEGRATION_GROUPS 1 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC - UKS - MULTIPLICITY 2 &END DFT + &PRINT + &FORCES MEDIUM + &END FORCES + &END PRINT &SUBSYS - &VELOCITY - -3.2622994705992867E-05 7.7514555791024684E-05 3.9686497130956002E-05 - 0.0 0.0 0.0 - &END VELOCITY -# -2.5559027122990370E-04 -9.2228252501752594E-04 4.5286618039725633E-04 -# 1.6657210614800535E-04 -8.4758917186367037E-04 -2.2362984387179316E-03 -# 0.0 0.0 0.0 -# &END VELOCITY + # -2.5559027122990370E-04 -9.2228252501752594E-04 4.5286618039725633E-04 + # 1.6657210614800535E-04 -8.4758917186367037E-04 -2.2362984387179316E-03 + # 0.0 0.0 0.0 + # &END VELOCITY &CELL ABC [angstrom] 5.0 5.0 5.0 &END CELL &KIND H - BASIS_SET SZV-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET SZV-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND C - BASIS_SET SZV-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q4 + BASIS_SET SZV-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q4 &END KIND &TOPOLOGY - COORD_FILE_NAME CH.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME CH.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY + &VELOCITY + -3.2622994705992867E-05 7.7514555791024684E-05 3.9686497130956002E-05 + 0.0 0.0 0.0 + &END VELOCITY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-grad-2/H2O_MD_mme.inp b/tests/QS/regtest-mp2-grad-2/H2O_MD_mme.inp index b5683c8fcc..ef9ef79a3e 100644 --- a/tests/QS/regtest-mp2-grad-2/H2O_MD_mme.inp +++ b/tests/QS/regtest-mp2-grad-2/H2O_MD_mme.inp @@ -1,82 +1,84 @@ &GLOBAL - PROJECT RI_MP2_H2O - PRINT_LEVEL MEDIUM - RUN_TYPE MD - &TIMINGS - THRESHOLD 0.01 - &END + PRINT_LEVEL MEDIUM + PROJECT RI_MP2_H2O + RUN_TYPE MD + &TIMINGS + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &MOTION - &MD - ENSEMBLE NVE - STEPS 2 - &END + &MD + ENSEMBLE NVE + STEPS 2 + &END MD &END MOTION + &FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 100 - REL_CUTOFF 20 - &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-15 - EPS_PGF_ORB 1.0E-30 - &END QS - &SCF - SCF_GUESS RESTART - EPS_SCF 1.0E-7 - MAX_SCF 100 - ! ADDED_MOS 15000 15000 - &END SCF - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - FRACTION 1.0000000 - &SCREENING - EPS_SCHWARZ 1.0E-8 - SCREEN_ON_INITIAL_P FALSE - &END SCREENING - &END HF - &WF_CORRELATION - &RI_MP2 - &END - &INTEGRALS - &WFC_GPW - CUTOFF 300 - REL_CUTOFF 50 - PRINT_LEVEL MEDIUM - &END WFC_GPW - ERI_METHOD MME - &END INTEGRALS - MEMORY 200. - GROUP_SIZE 1 - &END - &END XC - &END DFT - &SUBSYS - &CELL - ABC [angstrom] 8.000 8.000 8.000 - &END CELL - &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 - &END KIND - &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 - &END KIND - &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz - COORD_FILE_FORMAT xyz - &CENTER_COORDINATES - &END - &END TOPOLOGY - &END SUBSYS + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 100 + REL_CUTOFF 20 + &END MGRID + &QS + EPS_DEFAULT 1.0E-15 + EPS_PGF_ORB 1.0E-30 + METHOD GPW + &END QS + &SCF + EPS_SCF 1.0E-7 + MAX_SCF 100 + SCF_GUESS RESTART + ! ADDED_MOS 15000 15000 + &END SCF + &XC + &HF + FRACTION 1.0000000 + &SCREENING + EPS_SCHWARZ 1.0E-8 + SCREEN_ON_INITIAL_P FALSE + &END SCREENING + &END HF + &WF_CORRELATION + GROUP_SIZE 1 + MEMORY 200. + &INTEGRALS + ERI_METHOD MME + &WFC_GPW + CUTOFF 300 + PRINT_LEVEL MEDIUM + REL_CUTOFF 50 + &END WFC_GPW + &END INTEGRALS + &RI_MP2 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC [angstrom] 8.000 8.000 8.000 + &END CELL + &KIND H + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 + &END KIND + &TOPOLOGY + COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-grad-2/MOM_MP2_geoopt.inp b/tests/QS/regtest-mp2-grad-2/MOM_MP2_geoopt.inp index b453fedfe9..60d5123dcb 100644 --- a/tests/QS/regtest-mp2-grad-2/MOM_MP2_geoopt.inp +++ b/tests/QS/regtest-mp2-grad-2/MOM_MP2_geoopt.inp @@ -2,34 +2,35 @@ ! Excited state optimization using MOM ! &GLOBAL - SEED 123412 - WALLTIME 20000 - PROJECT MP2_MOM_geo - RUN_TYPE GEO_OPT PRINT_LEVEL LOW + PROJECT MP2_MOM_geo + RUN_TYPE GEO_OPT + SEED 123412 + WALLTIME 20000 &TIMINGS - THRESHOLD 0.001 - &END + THRESHOLD 0.001 + &END TIMINGS ! TRACE ! TRACE_MASTER .FALSE. ! TRACE_MAX 10000 &END GLOBAL + &MOTION &GEO_OPT - MAX_ITER 1 - &END -&END + MAX_ITER 1 + &END GEO_OPT +&END MOTION + ! &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME HF_POTENTIALS - UKS .TRUE. + BASIS_SET_FILE_NAME HFX_BASIS MULTIPLICITY 1 - + POTENTIAL_FILE_NAME HF_POTENTIALS + UKS .TRUE. &MGRID - CUTOFF 50 + CUTOFF 50 REL_CUTOFF 20 ! SKIP_LOAD_BALANCE_DISTRIBUTED &END MGRID @@ -38,81 +39,77 @@ EPS_PGF_ORB 1.0E-18 &END QS &SCF - SCF_GUESS ATOMIC + ADDED_MOS 5 EPS_SCF 5.0E-5 MAX_SCF 30 - ADDED_MOS 5 - + SCF_GUESS ATOMIC &MOM ON DEOCC_ALPHA 4 - OCC_ALPHA 5 + OCC_ALPHA 5 &END MOM - &OUTER_SCF - EPS_SCF 2.0E-5 - MAX_SCF 2 - &END + EPS_SCF 2.0E-5 + MAX_SCF 2 + &END OUTER_SCF &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF - FRACTION 1.0 - &SCREENING - EPS_SCHWARZ 1.0E-7 - SCREEN_ON_INITIAL_P FALSE - &END SCREENING + FRACTION 1.0 &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - T_C_G_DATA t_c_g.dat - &END + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &SCREENING + EPS_SCHWARZ 1.0E-7 + SCREEN_ON_INITIAL_P FALSE + &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE 1 - &END + MEMORY 500 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 1.0E-7 FREE_HFX_BUFFER .FALSE. &CPHF - EPS_CONV 1.0E-4 - MAX_ITER 10 - &END - &END + EPS_CONV 1.0E-4 + MAX_ITER 10 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS &WFC_GPW - CUTOFF 20 - REL_CUTOFF 10 - EPS_FILTER 1.0E-4 - EPS_GRID 1.0E-6 + CUTOFF 20 + EPS_FILTER 1.0E-4 + EPS_GRID 1.0E-6 + REL_CUTOFF 10 &END WFC_GPW &END INTEGRALS - MEMORY 500 - NUMBER_PROC 1 - &END + &RI_MP2 + BLOCK_SIZE 1 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS + &CELL + ABC 6.000 6.000 6.000 + &END CELL &COORD O 0.000000 0.000000 -0.065587 H 0.000000 -0.757136 0.520545 H 0.000000 0.757136 0.520545 - &END - &CELL - ABC 6.000 6.000 6.000 - &END + &END COORD &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 &END KIND &END SUBSYS &END FORCE_EVAL - - diff --git a/tests/QS/regtest-mp2-grad-2/O2_dyn.inp b/tests/QS/regtest-mp2-grad-2/O2_dyn.inp index 67caf66b0f..a445017a92 100644 --- a/tests/QS/regtest-mp2-grad-2/O2_dyn.inp +++ b/tests/QS/regtest-mp2-grad-2/O2_dyn.inp @@ -1,94 +1,96 @@ &GLOBAL - PROJECT O2_dyn PRINT_LEVEL LOW + PROJECT O2_dyn &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &MOTION &MD ENSEMBLE NVE - STEPS 1 - &END + STEPS 1 + &END MD &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + MULTIPLICITY 3 + POTENTIAL_FILE_NAME POTENTIAL + UKS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-10 EPS_PGF_ORB 1.0E-20 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-5 MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE &END SCREENING - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 1.5 - T_C_G_DATA t_c_g.dat - &END &END HF &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE 1 - &END + MEMORY 500.0 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .TRUE. - &END + &END CANONICAL_GRADIENTS &INTEGRALS - &WFC_GPW - CUTOFF 50 - REL_CUTOFF 25 - EPS_FILTER 1.0E-5 - EPS_GRID 1.0E-4 - &END WFC_GPW + &WFC_GPW + CUTOFF 50 + EPS_FILTER 1.0E-5 + EPS_GRID 1.0E-4 + REL_CUTOFF 25 + &END WFC_GPW &END INTEGRALS - MEMORY 500.0 - NUMBER_PROC 1 - &END + &RI_MP2 + BLOCK_SIZE 1 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC - UKS - MULTIPLICITY 3 &END DFT &SUBSYS - &VELOCITY - 0.0 0.0 0.0 - 0.0 0.0 0.0 - &END VELOCITY &CELL - ABC [angstrom] 6.000 6.000 6.000 + ABC [angstrom] 6.000 6.000 6.000 !PERIODIC NONE &END CELL - &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 - &END KIND &COORD - O 4.0000000084 4.0000000084 4.6623718822 - O 3.9999999905 3.9999999905 3.3376281178 - &END + O 4.0000000084 4.0000000084 4.6623718822 + O 3.9999999905 3.9999999905 3.3376281178 + &END COORD + &KIND O + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY + &VELOCITY + 0.0 0.0 0.0 + 0.0 0.0 0.0 + &END VELOCITY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-grad-2/O2_dyn_mme.inp b/tests/QS/regtest-mp2-grad-2/O2_dyn_mme.inp index bbca301870..a55364e42a 100644 --- a/tests/QS/regtest-mp2-grad-2/O2_dyn_mme.inp +++ b/tests/QS/regtest-mp2-grad-2/O2_dyn_mme.inp @@ -1,101 +1,103 @@ &GLOBAL - PROJECT O2_dyn PRINT_LEVEL LOW + PROJECT O2_dyn &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &MOTION &MD ENSEMBLE NVE - STEPS 1 - &END + STEPS 1 + &END MD &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + MULTIPLICITY 3 + POTENTIAL_FILE_NAME POTENTIAL + UKS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-10 EPS_PGF_ORB 1.0E-20 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-5 MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE &END SCREENING - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - T_C_G_DATA t_c_g.dat - &END &END HF &WF_CORRELATION - &RI_MP2 - &END + MEMORY 500.0 + NUMBER_PROC 2 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .TRUE. - &END + &END CANONICAL_GRADIENTS &INTEGRALS - &WFC_GPW - CUTOFF 50 - REL_CUTOFF 20 - &END WFC_GPW ERI_METHOD MME &ERI_MME - N_MINIMAX 3 - SUM_PRECISION 1.0E-5 - &END + N_MINIMAX 3 + SUM_PRECISION 1.0E-5 + &END ERI_MME + &WFC_GPW + CUTOFF 50 + REL_CUTOFF 20 + &END WFC_GPW &END INTEGRALS - MEMORY 500.0 - NUMBER_PROC 2 - &END + &RI_MP2 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC - UKS - MULTIPLICITY 3 &END DFT + &PRINT + &FORCES LOW + &END FORCES + &END PRINT &SUBSYS - &VELOCITY - 0.0 0.0 0.0 - 0.0 0.0 0.0 - &END VELOCITY &CELL A 8.0 0.05 0.0 B 0.05 8.0 0.0 C 0.05 0.0 8.0 &END CELL - &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 - &END KIND &COORD - O 4.0000000084 4.0000000084 4.6623718822 - O 3.9999999905 3.9999999905 3.3376281178 - &END + O 4.0000000084 4.0000000084 4.6623718822 + O 3.9999999905 3.9999999905 3.3376281178 + &END COORD + &KIND O + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY + &VELOCITY + 0.0 0.0 0.0 + 0.0 0.0 0.0 + &END VELOCITY &END SUBSYS - &PRINT - &FORCES LOW - &END - &END &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-grad-2/O2_dyn_ri-hfx.inp b/tests/QS/regtest-mp2-grad-2/O2_dyn_ri-hfx.inp index d572389c39..edaf361cd3 100644 --- a/tests/QS/regtest-mp2-grad-2/O2_dyn_ri-hfx.inp +++ b/tests/QS/regtest-mp2-grad-2/O2_dyn_ri-hfx.inp @@ -1,97 +1,99 @@ &GLOBAL - PROJECT O2_dyn_ri-hfx PRINT_LEVEL LOW + PROJECT O2_dyn_ri-hfx &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &MOTION &MD ENSEMBLE NVE - STEPS 1 - &END + STEPS 1 + &END MD &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + MULTIPLICITY 3 + POTENTIAL_FILE_NAME POTENTIAL + UKS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-10 EPS_PGF_ORB 1.0E-20 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-5 MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &RI + EPS_FILTER 1.0E-12 + &END RI &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE &END SCREENING - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 1.5 - T_C_G_DATA t_c_g.dat - &END - &RI - EPS_FILTER 1.0E-12 - &END &END HF &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE 1 - &END + MEMORY 500.0 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .TRUE. - &END + &END CANONICAL_GRADIENTS &INTEGRALS - &WFC_GPW - CUTOFF 50 - REL_CUTOFF 25 - EPS_FILTER 1.0E-5 - EPS_GRID 1.0E-4 - &END WFC_GPW + &WFC_GPW + CUTOFF 50 + EPS_FILTER 1.0E-5 + EPS_GRID 1.0E-4 + REL_CUTOFF 25 + &END WFC_GPW &END INTEGRALS - MEMORY 500.0 - NUMBER_PROC 1 - &END + &RI_MP2 + BLOCK_SIZE 1 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC - UKS - MULTIPLICITY 3 &END DFT &SUBSYS - &VELOCITY - 0.0 0.0 0.0 - 0.0 0.0 0.0 - &END VELOCITY &CELL - ABC [angstrom] 6.000 6.000 6.000 + ABC [angstrom] 6.000 6.000 6.000 !PERIODIC NONE &END CELL - &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 - &END KIND &COORD - O 4.0000000084 4.0000000084 4.6623718822 - O 3.9999999905 3.9999999905 3.3376281178 - &END + O 4.0000000084 4.0000000084 4.6623718822 + O 3.9999999905 3.9999999905 3.3376281178 + &END COORD + &KIND O + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY + &VELOCITY + 0.0 0.0 0.0 + 0.0 0.0 0.0 + &END VELOCITY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-grad-solvers/H2O_grad_cg.inp b/tests/QS/regtest-mp2-grad-solvers/H2O_grad_cg.inp index 1e26644085..d38c1172f2 100644 --- a/tests/QS/regtest-mp2-grad-solvers/H2O_grad_cg.inp +++ b/tests/QS/regtest-mp2-grad-solvers/H2O_grad_cg.inp @@ -1,99 +1,101 @@ &GLOBAL - PROJECT GRAD_H2O_cg PRINT_LEVEL LOW - RUN_TYPE GEO_OPT + PROJECT GRAD_H2O_cg + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION &GEO_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END GEO_OPT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 150 - REL_CUTOFF 30 + CUTOFF 150 + REL_CUTOFF 30 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-12 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 100 + EPS_SCF 1.0E-6 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 - &SCREENING - SCREEN_ON_INITIAL_P .FALSE. - EPS_SCHWARZ 1.0E-6 - EPS_SCHWARZ_FORCES 1.0E-6 - &END SCREENING &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED T_C_G_DATA t_c_g.dat - &END + &END INTERACTION_POTENTIAL + &SCREENING + EPS_SCHWARZ 1.0E-6 + EPS_SCHWARZ_FORCES 1.0E-6 + SCREEN_ON_INITIAL_P .FALSE. + &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .TRUE. &CPHF - SOLVER_METHOD CG + EPS_CONV 1.0E-4 + MAX_ITER 10 RESTART_EVERY 2 - EPS_CONV 1.0E-4 - MAX_ITER 10 - &END - &END + SOLVER_METHOD CG + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS &WFC_GPW - CUTOFF 50 - REL_CUTOFF 20 - EPS_FILTER 1.0E-12 - EPS_GRID 1.0E-8 + CUTOFF 50 + EPS_FILTER 1.0E-12 + EPS_GRID 1.0E-8 + REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI_MP2 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &PRINT - &FORCES - &END - &END + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL - ABC [angstrom] 5.0 5.0 5.0 + ABC [angstrom] 5.0 5.0 5.0 &END CELL - &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 - &END KIND - &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 - &END + &END COORD + &KIND H + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-grad-solvers/H2O_grad_cg_enforce.inp b/tests/QS/regtest-mp2-grad-solvers/H2O_grad_cg_enforce.inp index 5b9f59dc54..71d6222b42 100644 --- a/tests/QS/regtest-mp2-grad-solvers/H2O_grad_cg_enforce.inp +++ b/tests/QS/regtest-mp2-grad-solvers/H2O_grad_cg_enforce.inp @@ -1,100 +1,102 @@ &GLOBAL - PROJECT GRAD_H2O_cg_enforce PRINT_LEVEL LOW - RUN_TYPE GEO_OPT + PROJECT GRAD_H2O_cg_enforce + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION &GEO_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END GEO_OPT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 150 - REL_CUTOFF 30 + CUTOFF 150 + REL_CUTOFF 30 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-12 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 100 + EPS_SCF 1.0E-6 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 - &SCREENING - SCREEN_ON_INITIAL_P .FALSE. - EPS_SCHWARZ 1.0E-6 - EPS_SCHWARZ_FORCES 1.0E-6 - &END SCREENING &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED T_C_G_DATA t_c_g.dat - &END + &END INTERACTION_POTENTIAL + &SCREENING + EPS_SCHWARZ 1.0E-6 + EPS_SCHWARZ_FORCES 1.0E-6 + SCREEN_ON_INITIAL_P .FALSE. + &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .TRUE. &CPHF - SOLVER_METHOD CG - RESTART_EVERY 2 ENFORCE_DECREASE - EPS_CONV 1.0E-4 - MAX_ITER 10 - &END - &END + EPS_CONV 1.0E-4 + MAX_ITER 10 + RESTART_EVERY 2 + SOLVER_METHOD CG + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS &WFC_GPW - CUTOFF 50 - REL_CUTOFF 20 - EPS_FILTER 1.0E-12 - EPS_GRID 1.0E-8 + CUTOFF 50 + EPS_FILTER 1.0E-12 + EPS_GRID 1.0E-8 + REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI_MP2 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &PRINT - &FORCES - &END - &END + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL - ABC [angstrom] 5.0 5.0 5.0 + ABC [angstrom] 5.0 5.0 5.0 &END CELL - &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 - &END KIND - &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 - &END + &END COORD + &KIND H + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-grad-solvers/H2O_grad_cg_recalc.inp b/tests/QS/regtest-mp2-grad-solvers/H2O_grad_cg_recalc.inp index af9e732713..85f52faba1 100644 --- a/tests/QS/regtest-mp2-grad-solvers/H2O_grad_cg_recalc.inp +++ b/tests/QS/regtest-mp2-grad-solvers/H2O_grad_cg_recalc.inp @@ -1,99 +1,101 @@ &GLOBAL - PROJECT GRAD_H2O_cg_recalc PRINT_LEVEL LOW - RUN_TYPE GEO_OPT + PROJECT GRAD_H2O_cg_recalc + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION &GEO_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END GEO_OPT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 150 - REL_CUTOFF 30 + CUTOFF 150 + REL_CUTOFF 30 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-12 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 100 + EPS_SCF 1.0E-6 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 - &SCREENING - SCREEN_ON_INITIAL_P .FALSE. - EPS_SCHWARZ 1.0E-6 - EPS_SCHWARZ_FORCES 1.0E-6 - &END SCREENING &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED T_C_G_DATA t_c_g.dat - &END + &END INTERACTION_POTENTIAL + &SCREENING + EPS_SCHWARZ 1.0E-6 + EPS_SCHWARZ_FORCES 1.0E-6 + SCREEN_ON_INITIAL_P .FALSE. + &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .TRUE. &CPHF - SOLVER_METHOD CG + EPS_CONV 1.0E-4 + MAX_ITER 10 RECALC_RESIDUAL T - EPS_CONV 1.0E-4 - MAX_ITER 10 - &END - &END + SOLVER_METHOD CG + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS &WFC_GPW - CUTOFF 50 - REL_CUTOFF 20 - EPS_FILTER 1.0E-12 - EPS_GRID 1.0E-8 + CUTOFF 50 + EPS_FILTER 1.0E-12 + EPS_GRID 1.0E-8 + REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI_MP2 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &PRINT - &FORCES - &END - &END + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL - ABC [angstrom] 5.0 5.0 5.0 + ABC [angstrom] 5.0 5.0 5.0 &END CELL - &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 - &END KIND - &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 - &END + &END COORD + &KIND H + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-grad-solvers/H2O_grad_pr.inp b/tests/QS/regtest-mp2-grad-solvers/H2O_grad_pr.inp index f9974e2e98..61c1ad7a3b 100644 --- a/tests/QS/regtest-mp2-grad-solvers/H2O_grad_pr.inp +++ b/tests/QS/regtest-mp2-grad-solvers/H2O_grad_pr.inp @@ -1,100 +1,102 @@ &GLOBAL - PROJECT GRAD_H2O_pr PRINT_LEVEL LOW - RUN_TYPE GEO_OPT + PROJECT GRAD_H2O_pr + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION &GEO_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END GEO_OPT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 150 - REL_CUTOFF 30 + CUTOFF 150 + REL_CUTOFF 30 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-12 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 100 + EPS_SCF 1.0E-6 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 - &SCREENING - SCREEN_ON_INITIAL_P .FALSE. - EPS_SCHWARZ 1.0E-6 - EPS_SCHWARZ_FORCES 1.0E-6 - &END SCREENING &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED T_C_G_DATA t_c_g.dat - &END + &END INTERACTION_POTENTIAL + &SCREENING + EPS_SCHWARZ 1.0E-6 + EPS_SCHWARZ_FORCES 1.0E-6 + SCREEN_ON_INITIAL_P .FALSE. + &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .TRUE. &CPHF - SOLVER_METHOD CG DO_POLAK_RIBIERE T + EPS_CONV 1.0E-4 + MAX_ITER 10 SCALE_STEP_SIZE 0.5 - EPS_CONV 1.0E-4 - MAX_ITER 10 - &END - &END + SOLVER_METHOD CG + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS &WFC_GPW - CUTOFF 50 - REL_CUTOFF 20 - EPS_FILTER 1.0E-12 - EPS_GRID 1.0E-8 + CUTOFF 50 + EPS_FILTER 1.0E-12 + EPS_GRID 1.0E-8 + REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI_MP2 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &PRINT - &FORCES - &END - &END + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL - ABC [angstrom] 5.0 5.0 5.0 + ABC [angstrom] 5.0 5.0 5.0 &END CELL - &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 - &END KIND - &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 - &END + &END COORD + &KIND H + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-grad-solvers/H2O_grad_richardson.inp b/tests/QS/regtest-mp2-grad-solvers/H2O_grad_richardson.inp index ccbab3b5a7..dd64b65c1c 100644 --- a/tests/QS/regtest-mp2-grad-solvers/H2O_grad_richardson.inp +++ b/tests/QS/regtest-mp2-grad-solvers/H2O_grad_richardson.inp @@ -1,98 +1,100 @@ &GLOBAL - PROJECT GRAD_H2O_richardson PRINT_LEVEL LOW - RUN_TYPE GEO_OPT + PROJECT GRAD_H2O_richardson + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION &GEO_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END GEO_OPT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 150 - REL_CUTOFF 30 + CUTOFF 150 + REL_CUTOFF 30 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-12 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 100 + EPS_SCF 1.0E-6 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 - &SCREENING - SCREEN_ON_INITIAL_P .FALSE. - EPS_SCHWARZ 1.0E-6 - EPS_SCHWARZ_FORCES 1.0E-6 - &END SCREENING &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED T_C_G_DATA t_c_g.dat - &END + &END INTERACTION_POTENTIAL + &SCREENING + EPS_SCHWARZ 1.0E-6 + EPS_SCHWARZ_FORCES 1.0E-6 + SCREEN_ON_INITIAL_P .FALSE. + &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .TRUE. &CPHF + EPS_CONV 1.0E-4 + MAX_ITER 10 SOLVER_METHOD RICHARDSON - EPS_CONV 1.0E-4 - MAX_ITER 10 - &END - &END + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS &WFC_GPW - CUTOFF 50 - REL_CUTOFF 20 - EPS_FILTER 1.0E-12 - EPS_GRID 1.0E-8 + CUTOFF 50 + EPS_FILTER 1.0E-12 + EPS_GRID 1.0E-8 + REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI_MP2 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &PRINT - &FORCES - &END - &END + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL - ABC [angstrom] 5.0 5.0 5.0 + ABC [angstrom] 5.0 5.0 5.0 &END CELL - &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 - &END KIND - &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 - &END + &END COORD + &KIND H + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-grad-solvers/H2O_grad_sd.inp b/tests/QS/regtest-mp2-grad-solvers/H2O_grad_sd.inp index 53e2bdaee2..876649dea0 100644 --- a/tests/QS/regtest-mp2-grad-solvers/H2O_grad_sd.inp +++ b/tests/QS/regtest-mp2-grad-solvers/H2O_grad_sd.inp @@ -1,98 +1,100 @@ &GLOBAL - PROJECT GRAD_H2O_sd PRINT_LEVEL LOW - RUN_TYPE GEO_OPT + PROJECT GRAD_H2O_sd + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION &GEO_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END GEO_OPT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 150 - REL_CUTOFF 30 + CUTOFF 150 + REL_CUTOFF 30 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-12 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 100 + EPS_SCF 1.0E-6 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 - &SCREENING - SCREEN_ON_INITIAL_P .FALSE. - EPS_SCHWARZ 1.0E-6 - EPS_SCHWARZ_FORCES 1.0E-6 - &END SCREENING &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED T_C_G_DATA t_c_g.dat - &END + &END INTERACTION_POTENTIAL + &SCREENING + EPS_SCHWARZ 1.0E-6 + EPS_SCHWARZ_FORCES 1.0E-6 + SCREEN_ON_INITIAL_P .FALSE. + &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .TRUE. &CPHF + EPS_CONV 1.0E-4 + MAX_ITER 10 SOLVER_METHOD SD - EPS_CONV 1.0E-4 - MAX_ITER 10 - &END - &END + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS &WFC_GPW - CUTOFF 50 - REL_CUTOFF 20 - EPS_FILTER 1.0E-12 - EPS_GRID 1.0E-8 + CUTOFF 50 + EPS_FILTER 1.0E-12 + EPS_GRID 1.0E-8 + REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI_MP2 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &PRINT - &FORCES - &END - &END + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL - ABC [angstrom] 5.0 5.0 5.0 + ABC [angstrom] 5.0 5.0 5.0 &END CELL - &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 - &END KIND - &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 - &END + &END COORD + &KIND H + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-lr-grad/CH_mp2_lr.inp b/tests/QS/regtest-mp2-lr-grad/CH_mp2_lr.inp index 3769d582ed..8c95b0fab2 100644 --- a/tests/QS/regtest-mp2-lr-grad/CH_mp2_lr.inp +++ b/tests/QS/regtest-mp2-lr-grad/CH_mp2_lr.inp @@ -1,113 +1,115 @@ -&GLOBAL - PROJECT CH_mp2_lr +&GLOBAL PRINT_LEVEL LOW - RUN_TYPE GEO_OPT + PROJECT CH_mp2_lr + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION &GEO_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END GEO_OPT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + MULTIPLICITY 2 + POTENTIAL_FILE_NAME POTENTIAL UKS - MULTIPLICITY 2 &MGRID - CUTOFF 100 - REL_CUTOFF 30 + CUTOFF 100 + REL_CUTOFF 30 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-10 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-4 - MAX_SCF 100 + EPS_SCF 1.0E-4 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 - &SCREENING - SCREEN_ON_INITIAL_P .FALSE. - EPS_SCHWARZ 1.0E-5 - EPS_SCHWARZ_FORCES 1.0E-5 - &END SCREENING &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED T_C_G_DATA t_c_g.dat - &END + &END INTERACTION_POTENTIAL + &SCREENING + EPS_SCHWARZ 1.0E-5 + EPS_SCHWARZ_FORCES 1.0E-5 + SCREEN_ON_INITIAL_P .FALSE. + &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE 1 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .TRUE. &CPHF - EPS_CONV 1.0E-3 - MAX_ITER 10 - &END - &END - &RI - &RI_METRIC - POTENTIAL_TYPE LONGRANGE - OMEGA 2.0 - &END RI_METRIC - &END RI + EPS_CONV 1.0E-3 + MAX_ITER 10 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS ERI_METHOD GPW &INTERACTION_POTENTIAL - POTENTIAL_TYPE LONGRANGE ! This large value of omega is used to make sure that the matrices are still invertible OMEGA 2.0 + POTENTIAL_TYPE LONGRANGE &END INTERACTION_POTENTIAL &WFC_GPW - CUTOFF 30 - REL_CUTOFF 10 - EPS_GRID 1.0E-6 + CUTOFF 30 EPS_FILTER 1.0E-6 + EPS_GRID 1.0E-6 + REL_CUTOFF 10 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI + &RI_METRIC + OMEGA 2.0 + POTENTIAL_TYPE LONGRANGE + &END RI_METRIC + &END RI + &RI_MP2 + BLOCK_SIZE 1 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &PRINT - &FORCES - &END - &END + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL - ABC [angstrom] 6.0 6.0 6.0 + ABC [angstrom] 6.0 6.0 6.0 &END CELL + &COORD + C 0.000 0.000 0.300 + H 0.000 1.173 0.000 + H 0.929 -0.536 0.000 + H -0.929 -0.536 0.000 + &END COORD &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND C - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q4 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q4 &END KIND - &COORD - C 0.000 0.000 0.300 - H 0.000 1.173 0.000 - H 0.929 -0.536 0.000 - H -0.929 -0.536 0.000 - &END &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-lr-grad/H2O_mp2_lr.inp b/tests/QS/regtest-mp2-lr-grad/H2O_mp2_lr.inp index 403e188a5b..29c1ecb8a6 100644 --- a/tests/QS/regtest-mp2-lr-grad/H2O_mp2_lr.inp +++ b/tests/QS/regtest-mp2-lr-grad/H2O_mp2_lr.inp @@ -1,110 +1,112 @@ -&GLOBAL - PROJECT H2O_mp2_lr +&GLOBAL PRINT_LEVEL LOW - RUN_TYPE GEO_OPT + PROJECT H2O_mp2_lr + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION &GEO_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END GEO_OPT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 150 - REL_CUTOFF 30 + CUTOFF 150 + REL_CUTOFF 30 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-12 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 100 + EPS_SCF 1.0E-6 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 - &SCREENING - SCREEN_ON_INITIAL_P .FALSE. - EPS_SCHWARZ 1.0E-6 - EPS_SCHWARZ_FORCES 1.0E-6 - &END SCREENING &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED T_C_G_DATA t_c_g.dat - &END + &END INTERACTION_POTENTIAL + &SCREENING + EPS_SCHWARZ 1.0E-6 + EPS_SCHWARZ_FORCES 1.0E-6 + SCREEN_ON_INITIAL_P .FALSE. + &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE 1 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .TRUE. &CPHF - EPS_CONV 1.0E-4 - MAX_ITER 10 - &END - &END - &RI - &RI_METRIC - POTENTIAL_TYPE LONGRANGE - OMEGA 2.0 - &END RI_METRIC - &END RI + EPS_CONV 1.0E-4 + MAX_ITER 10 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS ERI_METHOD GPW &INTERACTION_POTENTIAL - POTENTIAL_TYPE LONGRANGE ! This large value of omega is used to make sure that the matrices are still invertible OMEGA 2.0 + POTENTIAL_TYPE LONGRANGE &END INTERACTION_POTENTIAL &WFC_GPW - CUTOFF 50 - REL_CUTOFF 20 - EPS_GRID 1.0E-6 + CUTOFF 50 EPS_FILTER 1.0E-6 + EPS_GRID 1.0E-6 + REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI + &RI_METRIC + OMEGA 2.0 + POTENTIAL_TYPE LONGRANGE + &END RI_METRIC + &END RI + &RI_MP2 + BLOCK_SIZE 1 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &PRINT - &FORCES - &END - &END + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL - ABC [angstrom] 5.0 5.0 5.0 + ABC [angstrom] 5.0 5.0 5.0 &END CELL - &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 - &END + &END COORD + &KIND H + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-lr-grad/H2O_mp2_lr_Coulomb_metric.inp b/tests/QS/regtest-mp2-lr-grad/H2O_mp2_lr_Coulomb_metric.inp index 13ae3e90d6..aabcd0a51c 100644 --- a/tests/QS/regtest-mp2-lr-grad/H2O_mp2_lr_Coulomb_metric.inp +++ b/tests/QS/regtest-mp2-lr-grad/H2O_mp2_lr_Coulomb_metric.inp @@ -1,109 +1,111 @@ -&GLOBAL - PROJECT H2O_mp2_lr +&GLOBAL PRINT_LEVEL LOW - RUN_TYPE GEO_OPT + PROJECT H2O_mp2_lr + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION &GEO_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END GEO_OPT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 150 - REL_CUTOFF 30 + CUTOFF 150 + REL_CUTOFF 30 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-12 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 100 + EPS_SCF 1.0E-6 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 - &SCREENING - SCREEN_ON_INITIAL_P .FALSE. - EPS_SCHWARZ 1.0E-6 - EPS_SCHWARZ_FORCES 1.0E-6 - &END SCREENING &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED T_C_G_DATA t_c_g.dat - &END + &END INTERACTION_POTENTIAL + &SCREENING + EPS_SCHWARZ 1.0E-6 + EPS_SCHWARZ_FORCES 1.0E-6 + SCREEN_ON_INITIAL_P .FALSE. + &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE 1 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .TRUE. &CPHF - EPS_CONV 1.0E-4 - MAX_ITER 10 - &END - &END + EPS_CONV 1.0E-4 + MAX_ITER 10 + &END CPHF + &END CANONICAL_GRADIENTS + &INTEGRALS + ERI_METHOD GPW + &INTERACTION_POTENTIAL + ! This large value of omega is used to make sure that the matrices are still invertible + OMEGA 2.0 + POTENTIAL_TYPE LONGRANGE + &END INTERACTION_POTENTIAL + &WFC_GPW + CUTOFF 50 + EPS_FILTER 1.0E-6 + EPS_GRID 1.0E-6 + REL_CUTOFF 20 + &END WFC_GPW + &END INTEGRALS &RI &RI_METRIC POTENTIAL_TYPE COULOMB &END RI_METRIC &END RI - &INTEGRALS - ERI_METHOD GPW - &INTERACTION_POTENTIAL - POTENTIAL_TYPE LONGRANGE - ! This large value of omega is used to make sure that the matrices are still invertible - OMEGA 2.0 - &END INTERACTION_POTENTIAL - &WFC_GPW - CUTOFF 50 - REL_CUTOFF 20 - EPS_GRID 1.0E-6 - EPS_FILTER 1.0E-6 - &END WFC_GPW - &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI_MP2 + BLOCK_SIZE 1 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &PRINT - &FORCES - &END - &END + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL - ABC [angstrom] 5.0 5.0 5.0 + ABC [angstrom] 5.0 5.0 5.0 &END CELL - &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 - &END + &END COORD + &KIND H + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-lr-grad/H2O_mp2_lr_mme.inp b/tests/QS/regtest-mp2-lr-grad/H2O_mp2_lr_mme.inp index 49dc61af4d..6ff58550a3 100644 --- a/tests/QS/regtest-mp2-lr-grad/H2O_mp2_lr_mme.inp +++ b/tests/QS/regtest-mp2-lr-grad/H2O_mp2_lr_mme.inp @@ -1,110 +1,112 @@ -&GLOBAL - PROJECT H2O_mp2_lr +&GLOBAL PRINT_LEVEL LOW - RUN_TYPE GEO_OPT + PROJECT H2O_mp2_lr + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION &GEO_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END GEO_OPT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 150 - REL_CUTOFF 30 + CUTOFF 150 + REL_CUTOFF 30 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-12 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 100 + EPS_SCF 1.0E-6 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 - &SCREENING - SCREEN_ON_INITIAL_P .FALSE. - EPS_SCHWARZ 1.0E-6 - EPS_SCHWARZ_FORCES 1.0E-6 - &END SCREENING &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED T_C_G_DATA t_c_g.dat - &END + &END INTERACTION_POTENTIAL + &SCREENING + EPS_SCHWARZ 1.0E-6 + EPS_SCHWARZ_FORCES 1.0E-6 + SCREEN_ON_INITIAL_P .FALSE. + &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE 1 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .TRUE. &CPHF - EPS_CONV 1.0E-4 - MAX_ITER 10 - &END - &END - &RI - &RI_METRIC - POTENTIAL_TYPE LONGRANGE - OMEGA 2.0 - &END RI_METRIC - &END RI + EPS_CONV 1.0E-4 + MAX_ITER 10 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS ERI_METHOD MME &INTERACTION_POTENTIAL - POTENTIAL_TYPE LONGRANGE ! This large value of omega is used to make sure that the matrices are still invertible OMEGA 2.0 + POTENTIAL_TYPE LONGRANGE &END INTERACTION_POTENTIAL &WFC_GPW - CUTOFF 50 - REL_CUTOFF 20 - EPS_GRID 1.0E-6 + CUTOFF 50 EPS_FILTER 1.0E-6 + EPS_GRID 1.0E-6 + REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI + &RI_METRIC + OMEGA 2.0 + POTENTIAL_TYPE LONGRANGE + &END RI_METRIC + &END RI + &RI_MP2 + BLOCK_SIZE 1 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &PRINT - &FORCES - &END - &END + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL - ABC [angstrom] 5.0 5.0 5.0 + ABC [angstrom] 5.0 5.0 5.0 &END CELL - &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 - &END + &END COORD + &KIND H + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-lr-stress/CH_mp2_lr.inp b/tests/QS/regtest-mp2-lr-stress/CH_mp2_lr.inp index 5a4e6133ea..d6404dda92 100644 --- a/tests/QS/regtest-mp2-lr-stress/CH_mp2_lr.inp +++ b/tests/QS/regtest-mp2-lr-stress/CH_mp2_lr.inp @@ -1,109 +1,110 @@ -&GLOBAL - PROJECT CH_mp2_lr +&GLOBAL PRINT_LEVEL LOW - RUN_TYPE ENERGY_FORCE + PROJECT CH_mp2_lr + RUN_TYPE ENERGY_FORCE &END GLOBAL + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + MULTIPLICITY 2 + POTENTIAL_FILE_NAME POTENTIAL UKS - MULTIPLICITY 2 &MGRID - CUTOFF 100 - REL_CUTOFF 30 + CUTOFF 100 + REL_CUTOFF 30 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-10 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-4 - MAX_SCF 100 + EPS_SCF 1.0E-4 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 - &SCREENING - SCREEN_ON_INITIAL_P .FALSE. - EPS_SCHWARZ 1.0E-5 - EPS_SCHWARZ_FORCES 1.0E-4 - &END SCREENING &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED T_C_G_DATA t_c_g.dat - &END + &END INTERACTION_POTENTIAL + &SCREENING + EPS_SCHWARZ 1.0E-5 + EPS_SCHWARZ_FORCES 1.0E-4 + SCREEN_ON_INITIAL_P .FALSE. + &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE 1 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .TRUE. &CPHF - EPS_CONV 1.0E-2 - MAX_ITER 10 - &END - &END - &RI - &RI_METRIC - POTENTIAL_TYPE LONGRANGE - OMEGA 2.0 - &END RI_METRIC - &END RI + EPS_CONV 1.0E-2 + MAX_ITER 10 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS ERI_METHOD GPW &INTERACTION_POTENTIAL - POTENTIAL_TYPE LONGRANGE ! This large value of omega is used to make sure that the matrices are still invertible OMEGA 2.0 + POTENTIAL_TYPE LONGRANGE &END INTERACTION_POTENTIAL &WFC_GPW - CUTOFF 30 - REL_CUTOFF 20 - EPS_GRID 1.0E-6 + CUTOFF 30 EPS_FILTER 1.0E-6 + EPS_GRID 1.0E-6 + REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI + &RI_METRIC + OMEGA 2.0 + POTENTIAL_TYPE LONGRANGE + &END RI_METRIC + &END RI + &RI_MP2 + BLOCK_SIZE 1 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &PRINT &STRESS_TENSOR &END STRESS_TENSOR - &END + &END PRINT &SUBSYS &CELL - ABC [angstrom] 5.0 5.0 5.0 + ABC [angstrom] 5.0 5.0 5.0 &END CELL + &COORD + C 0.000 0.000 0.300 + H 0.000 1.173 0.000 + H 0.929 -0.536 0.000 + H -0.929 -0.536 0.000 + &END COORD &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND C - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q4 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q4 &END KIND - &COORD - C 0.000 0.000 0.300 - H 0.000 1.173 0.000 - H 0.929 -0.536 0.000 - H -0.929 -0.536 0.000 - &END &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-lr-stress/H2O_mp2_lr.inp b/tests/QS/regtest-mp2-lr-stress/H2O_mp2_lr.inp index bfd3d89f10..4fb468c895 100644 --- a/tests/QS/regtest-mp2-lr-stress/H2O_mp2_lr.inp +++ b/tests/QS/regtest-mp2-lr-stress/H2O_mp2_lr.inp @@ -1,106 +1,107 @@ -&GLOBAL - PROJECT H2O_mp2_lr +&GLOBAL PRINT_LEVEL LOW - RUN_TYPE ENERGY_FORCE + PROJECT H2O_mp2_lr + RUN_TYPE ENERGY_FORCE &END GLOBAL + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 100 - REL_CUTOFF 30 + CUTOFF 100 + REL_CUTOFF 30 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-10 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-4 - MAX_SCF 100 + EPS_SCF 1.0E-4 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 - &SCREENING - SCREEN_ON_INITIAL_P .FALSE. - EPS_SCHWARZ 1.0E-6 - EPS_SCHWARZ_FORCES 1.0E-6 - &END SCREENING &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED T_C_G_DATA t_c_g.dat - &END + &END INTERACTION_POTENTIAL + &SCREENING + EPS_SCHWARZ 1.0E-6 + EPS_SCHWARZ_FORCES 1.0E-6 + SCREEN_ON_INITIAL_P .FALSE. + &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE 1 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .TRUE. &CPHF - EPS_CONV 1.0E-4 - MAX_ITER 10 - &END - &END - &RI - &RI_METRIC - POTENTIAL_TYPE LONGRANGE - OMEGA 2.0 - &END RI_METRIC - &END RI + EPS_CONV 1.0E-4 + MAX_ITER 10 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS ERI_METHOD GPW &INTERACTION_POTENTIAL - POTENTIAL_TYPE LONGRANGE ! This large value of omega is used to make sure that the matrices are still invertible OMEGA 2.0 + POTENTIAL_TYPE LONGRANGE &END INTERACTION_POTENTIAL &WFC_GPW - CUTOFF 50 - REL_CUTOFF 20 - EPS_GRID 1.0E-6 + CUTOFF 50 EPS_FILTER 1.0E-6 + EPS_GRID 1.0E-6 + REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI + &RI_METRIC + OMEGA 2.0 + POTENTIAL_TYPE LONGRANGE + &END RI_METRIC + &END RI + &RI_MP2 + BLOCK_SIZE 1 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &PRINT - &STRESS_TENSOR - &END - &END + &STRESS_TENSOR + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL - ABC [angstrom] 5.0 5.0 5.0 + ABC [angstrom] 5.0 5.0 5.0 &END CELL - &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 - &END + &END COORD + &KIND H + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-lr-stress/H2O_mp2_lr_Coulomb_metric.inp b/tests/QS/regtest-mp2-lr-stress/H2O_mp2_lr_Coulomb_metric.inp index 4fca38452f..fdf684d75a 100644 --- a/tests/QS/regtest-mp2-lr-stress/H2O_mp2_lr_Coulomb_metric.inp +++ b/tests/QS/regtest-mp2-lr-stress/H2O_mp2_lr_Coulomb_metric.inp @@ -1,105 +1,106 @@ -&GLOBAL - PROJECT H2O_mp2_lr +&GLOBAL PRINT_LEVEL LOW - RUN_TYPE ENERGY_FORCE + PROJECT H2O_mp2_lr + RUN_TYPE ENERGY_FORCE &END GLOBAL + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 100 - REL_CUTOFF 30 + CUTOFF 100 + REL_CUTOFF 30 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-10 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-4 - MAX_SCF 100 + EPS_SCF 1.0E-4 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 - &SCREENING - SCREEN_ON_INITIAL_P .FALSE. - EPS_SCHWARZ 1.0E-5 - EPS_SCHWARZ_FORCES 1.0E-5 - &END SCREENING &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED T_C_G_DATA t_c_g.dat - &END + &END INTERACTION_POTENTIAL + &SCREENING + EPS_SCHWARZ 1.0E-5 + EPS_SCHWARZ_FORCES 1.0E-5 + SCREEN_ON_INITIAL_P .FALSE. + &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE 1 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .TRUE. &CPHF - EPS_CONV 1.0E-4 - MAX_ITER 10 - &END - &END + EPS_CONV 1.0E-4 + MAX_ITER 10 + &END CPHF + &END CANONICAL_GRADIENTS + &INTEGRALS + ERI_METHOD GPW + &INTERACTION_POTENTIAL + ! This large value of omega is used to make sure that the matrices are still invertible + OMEGA 2.0 + POTENTIAL_TYPE LONGRANGE + &END INTERACTION_POTENTIAL + &WFC_GPW + CUTOFF 50 + EPS_FILTER 1.0E-6 + EPS_GRID 1.0E-6 + REL_CUTOFF 20 + &END WFC_GPW + &END INTEGRALS &RI &RI_METRIC POTENTIAL_TYPE COULOMB &END RI_METRIC &END RI - &INTEGRALS - ERI_METHOD GPW - &INTERACTION_POTENTIAL - POTENTIAL_TYPE LONGRANGE - ! This large value of omega is used to make sure that the matrices are still invertible - OMEGA 2.0 - &END INTERACTION_POTENTIAL - &WFC_GPW - CUTOFF 50 - REL_CUTOFF 20 - EPS_GRID 1.0E-6 - EPS_FILTER 1.0E-6 - &END WFC_GPW - &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI_MP2 + BLOCK_SIZE 1 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &PRINT - &STRESS_TENSOR - &END - &END + &STRESS_TENSOR + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL - ABC [angstrom] 5.0 5.0 5.0 + ABC [angstrom] 5.0 5.0 5.0 &END CELL - &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 - &END + &END COORD + &KIND H + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-lr-stress/H2O_mp2_mix_cl.inp b/tests/QS/regtest-mp2-lr-stress/H2O_mp2_mix_cl.inp index 6702264116..c430e578b6 100644 --- a/tests/QS/regtest-mp2-lr-stress/H2O_mp2_mix_cl.inp +++ b/tests/QS/regtest-mp2-lr-stress/H2O_mp2_mix_cl.inp @@ -1,102 +1,103 @@ -&GLOBAL - PROJECT H2O_mp2_lr +&GLOBAL PRINT_LEVEL LOW - RUN_TYPE ENERGY_FORCE + PROJECT H2O_mp2_lr + RUN_TYPE ENERGY_FORCE &END GLOBAL + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 100 - REL_CUTOFF 30 + CUTOFF 100 + REL_CUTOFF 30 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-10 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-4 - MAX_SCF 100 + EPS_SCF 1.0E-4 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0 &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 1.99 + POTENTIAL_TYPE TRUNCATED T_C_G_DATA t_c_g.dat - &END + &END INTERACTION_POTENTIAL &SCREENING EPS_SCHWARZ 1.0E-6 - EPS_SCHWARZ_FORCES 1.0E-6 + EPS_SCHWARZ_FORCES 1.0E-6 SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE 1 - &END + MEMORY 200. + NUMBER_PROC 1 + SCALE_S 1.0 + SCALE_T 1.0 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .TRUE. &CPHF - EPS_CONV 1.0E-4 - MAX_ITER 10 - &END - &END + EPS_CONV 1.0E-4 + MAX_ITER 10 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS &INTERACTION_POTENTIAL - POTENTIAL_TYPE MIX_CL OMEGA 0.2 + POTENTIAL_TYPE MIX_CL SCALE_COULOMB 1.0 SCALE_LONGRANGE 1.5 &END INTERACTION_POTENTIAL &WFC_GPW - CUTOFF 50 - REL_CUTOFF 10 - EPS_GRID 1.0E-6 + CUTOFF 50 EPS_FILTER 1.0E-6 + EPS_GRID 1.0E-6 + REL_CUTOFF 10 &END WFC_GPW &END INTEGRALS - MEMORY 200. - NUMBER_PROC 1 - SCALE_S 1.0 - SCALE_T 1.0 - &END + &RI_MP2 + BLOCK_SIZE 1 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &PRINT - &STRESS_TENSOR - &END - &END + &STRESS_TENSOR + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL - ABC [angstrom] 5.0 5.0 5.0 + ABC [angstrom] 5.0 5.0 5.0 &END CELL - &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 - &END + &END COORD + &KIND H + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-lr/H2O-mp2-direct-lr.inp b/tests/QS/regtest-mp2-lr/H2O-mp2-direct-lr.inp index f08472ed88..e056a8fad9 100644 --- a/tests/QS/regtest-mp2-lr/H2O-mp2-direct-lr.inp +++ b/tests/QS/regtest-mp2-lr/H2O-mp2-direct-lr.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT H2O-mp2-direct-lr PRINT_LEVEL LOW + PROJECT H2O-mp2-direct-lr RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -17,36 +18,36 @@ POISSON_SOLVER MT &END POISSON &QS - METHOD GAPW EPS_DEFAULT 1.0E-12 + METHOD GAPW &END QS &SCF - SCF_GUESS ATOMIC + ADDED_MOS 1000 1000 EPS_SCF 1.0E-5 MAX_SCF 1000 - ADDED_MOS 1000 1000 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 &SCREENING - EPS_SCHWARZ 1.0E-7 + EPS_SCHWARZ 1.0E-7 &END SCREENING &END HF &WF_CORRELATION - &MP2 - METHOD DIRECT_CANONICAL - &END MP2 + MEMORY 100. &INTEGRALS &INTERACTION_POTENTIAL - POTENTIAL_TYPE LONGRANGE OMEGA 0.5 + POTENTIAL_TYPE LONGRANGE &END INTERACTION_POTENTIAL &END INTEGRALS - MEMORY 100. - &END + &MP2 + METHOD DIRECT_CANONICAL + &END MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC ! UKS &END DFT @@ -70,8 +71,7 @@ &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-mp2-lr/H2O-mp2-gpw-lr.inp b/tests/QS/regtest-mp2-lr/H2O-mp2-gpw-lr.inp index 949ef67a42..ff354a9690 100644 --- a/tests/QS/regtest-mp2-lr/H2O-mp2-gpw-lr.inp +++ b/tests/QS/regtest-mp2-lr/H2O-mp2-gpw-lr.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT H2O-mp2-gpw-lr PRINT_LEVEL LOW + PROJECT H2O-mp2-gpw-lr RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -17,43 +18,43 @@ POISSON_SOLVER MT &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-12 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC + ADDED_MOS 1000 1000 EPS_SCF 1.0E-5 MAX_SCF 1000 - ADDED_MOS 1000 1000 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 &SCREENING - EPS_SCHWARZ 1.0E-7 + EPS_SCHWARZ 1.0E-7 &END SCREENING &END HF &WF_CORRELATION - &MP2 - METHOD MP2_GPW - &END MP2 + GROUP_SIZE 1 MEMORY 100. &INTEGRALS - &WFC_GPW - EPS_GRID 1.0E-5 - EPS_FILTER 1.0E-6 - CUTOFF 100 - REL_CUTOFF 20 - &END WFC_GPW &INTERACTION_POTENTIAL - POTENTIAL_TYPE LONGRANGE OMEGA 0.5 + POTENTIAL_TYPE LONGRANGE &END INTERACTION_POTENTIAL + &WFC_GPW + CUTOFF 100 + EPS_FILTER 1.0E-6 + EPS_GRID 1.0E-5 + REL_CUTOFF 20 + &END WFC_GPW &END INTEGRALS - GROUP_SIZE 1 - &END + &MP2 + METHOD MP2_GPW + &END MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC ! UKS &END DFT @@ -77,8 +78,7 @@ &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-mp2-lr/H2O-ri-mp2-lr-mme.inp b/tests/QS/regtest-mp2-lr/H2O-ri-mp2-lr-mme.inp index 9e93493f1c..85fc3568d6 100644 --- a/tests/QS/regtest-mp2-lr/H2O-ri-mp2-lr-mme.inp +++ b/tests/QS/regtest-mp2-lr/H2O-ri-mp2-lr-mme.inp @@ -1,38 +1,37 @@ &GLOBAL - PROJECT H2O-ri-mp2-lr-mme PRINT_LEVEL MEDIUM + PROJECT H2O-ri-mp2-lr-mme RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC XYZ POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC ! ADDED_MOS 15000 15000 &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 &SCREENING @@ -41,47 +40,49 @@ &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - &END + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS ERI_METHOD MME + &INTERACTION_POTENTIAL + OMEGA 0.5 + POTENTIAL_TYPE LONGRANGE + &END INTERACTION_POTENTIAL &WFC_GPW - CUTOFF 100 + CUTOFF 100 REL_CUTOFF 20 &END WFC_GPW - &INTERACTION_POTENTIAL - POTENTIAL_TYPE LONGRANGE - OMEGA 0.5 - &END INTERACTION_POTENTIAL &END INTEGRALS - MEMORY 200. - NUMBER_PROC 1 &RI DO_SVD &END RI - &END + &RI_MP2 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 8.000 8.000 8.000 + ABC [angstrom] 8.000 8.000 8.000 PERIODIC XYZ &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-lr/H2O-ri-mp2-lr.inp b/tests/QS/regtest-mp2-lr/H2O-ri-mp2-lr.inp index 6df895d996..de7007a0a5 100644 --- a/tests/QS/regtest-mp2-lr/H2O-ri-mp2-lr.inp +++ b/tests/QS/regtest-mp2-lr/H2O-ri-mp2-lr.inp @@ -1,38 +1,37 @@ &GLOBAL - PROJECT H2O-ri-mp2-lr PRINT_LEVEL MEDIUM + PROJECT H2O-ri-mp2-lr RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC XYZ POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS RESTART EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS RESTART ! ADDED_MOS 15000 15000 &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 &SCREENING @@ -41,46 +40,48 @@ &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - &END + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS + &INTERACTION_POTENTIAL + OMEGA 0.5 + POTENTIAL_TYPE LONGRANGE + &END INTERACTION_POTENTIAL &WFC_GPW - CUTOFF 50 + CUTOFF 50 REL_CUTOFF 10 &END WFC_GPW - &INTERACTION_POTENTIAL - POTENTIAL_TYPE LONGRANGE - OMEGA 0.5 - &END INTERACTION_POTENTIAL &END INTEGRALS - MEMORY 200. - NUMBER_PROC 1 &RI DO_SVD &END RI - &END + &RI_MP2 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 8.000 8.000 8.000 + ABC [angstrom] 8.000 8.000 8.000 PERIODIC XYZ &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-stress/CH3_stress_an.inp b/tests/QS/regtest-mp2-stress/CH3_stress_an.inp index 7edbbcbfbf..b29215a325 100644 --- a/tests/QS/regtest-mp2-stress/CH3_stress_an.inp +++ b/tests/QS/regtest-mp2-stress/CH3_stress_an.inp @@ -1,109 +1,111 @@ &GLOBAL - PROJECT CH3_stress PRINT_LEVEL LOW + PROJECT CH3_stress RUN_TYPE CELL_OPT &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &MOTION &CELL_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END CELL_OPT &END MOTION + &FORCE_EVAL METHOD Quickstep - STRESS_TENSOR ANALYTICAL - &PRINT - &FORCES - &END FORCES - &STRESS_TENSOR - COMPONENTS - &END STRESS_TENSOR - &END + STRESS_TENSOR ANALYTICAL &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + BASIS_SET_FILE_NAME HFX_BASIS + MULTIPLICITY 2 + POTENTIAL_FILE_NAME POTENTIAL + UKS &MGRID - CUTOFF 50 - REL_CUTOFF 20 + CUTOFF 50 + REL_CUTOFF 20 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-10 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-5 MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL &SCREENING EPS_SCHWARZ 1.0E-4 EPS_SCHWARZ_FORCES 1.0E-4 SCREEN_ON_INITIAL_P FALSE &END SCREENING - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 1.5 - T_C_G_DATA t_c_g.dat - &END &END HF &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE 1 - &END + MEMORY 500.0 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.1 FREE_HFX_BUFFER .TRUE. - &END + &END CANONICAL_GRADIENTS &INTEGRALS - &WFC_GPW - CUTOFF 20 - REL_CUTOFF 6 - &END WFC_GPW + &WFC_GPW + CUTOFF 20 + REL_CUTOFF 6 + &END WFC_GPW &END INTEGRALS - MEMORY 500.0 - NUMBER_PROC 1 - &END + &RI_MP2 + BLOCK_SIZE 1 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC - UKS - MULTIPLICITY 2 &END DFT + &PRINT + &FORCES + &END FORCES + &STRESS_TENSOR + COMPONENTS + &END STRESS_TENSOR + &END PRINT &SUBSYS - &VELOCITY - -3.2622994705992867E-05 7.7514555791024684E-05 3.9686497130956002E-05 - -2.5559027122990370E-04 -9.2228252501752594E-04 4.5286618039725633E-04 - 1.6657210614800535E-04 -8.4758917186367037E-04 -2.2362984387179316E-03 - 0.0 0.0 0.0 - &END VELOCITY &CELL ABC [angstrom] 7.0 7.0 7.0 &END CELL + &COORD + C 0.000 0.000 0.300 + H 0.000 1.173 0.000 + H 0.929 -0.536 0.000 + H -0.929 -0.536 0.000 + &END COORD &KIND H - BASIS_SET SZV-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET SZV-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND C - BASIS_SET SZV-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q4 + BASIS_SET SZV-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q4 &END KIND - &COORD - C 0.000 0.000 0.300 - H 0.000 1.173 0.000 - H 0.929 -0.536 0.000 - H -0.929 -0.536 0.000 - &END COORD &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY + &VELOCITY + -3.2622994705992867E-05 7.7514555791024684E-05 3.9686497130956002E-05 + -2.5559027122990370E-04 -9.2228252501752594E-04 4.5286618039725633E-04 + 1.6657210614800535E-04 -8.4758917186367037E-04 -2.2362984387179316E-03 + 0.0 0.0 0.0 + &END VELOCITY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-stress/H2O_stress_admm_an.inp b/tests/QS/regtest-mp2-stress/H2O_stress_admm_an.inp index 428fa0666a..2dfa6e50f2 100644 --- a/tests/QS/regtest-mp2-stress/H2O_stress_admm_an.inp +++ b/tests/QS/regtest-mp2-stress/H2O_stress_admm_an.inp @@ -1,127 +1,128 @@ -&GLOBAL - PROJECT STRESS_RI-MP2 +&GLOBAL PRINT_LEVEL LOW - RUN_TYPE DEBUG + PROJECT STRESS_RI-MP2 + RUN_TYPE DEBUG &END GLOBAL -&MOTION - &CELL_OPT - MAX_ITER 0 - &END -&END MOTION &DEBUG - DEBUG_FORCES .FALSE. - DEBUG_STRESS_TENSOR .TRUE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .FALSE. - DE 0.001 - STOP_ON_MISMATCH .FALSE. - EPS_NO_ERROR_CHECK 5.e-5 -&END + DE 0.001 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .FALSE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .TRUE. + EPS_NO_ERROR_CHECK 5.e-5 + STOP_ON_MISMATCH .FALSE. +&END DEBUG + +&MOTION + &CELL_OPT + MAX_ITER 0 + &END CELL_OPT +&END MOTION + &FORCE_EVAL - METHOD Quickstep - STRESS_TENSOR ANALYTICAL - &PRINT - &FORCES - &END FORCES - &STRESS_TENSOR - COMPONENTS - &END STRESS_TENSOR - &END + METHOD Quickstep + STRESS_TENSOR ANALYTICAL &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - BASIS_SET_FILE_NAME HFX_BASIS - BASIS_SET_FILE_NAME BASIS_ADMM - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME POTENTIAL &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC PBEX - &END + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID - CUTOFF 800 - REL_CUTOFF 50 + CUTOFF 800 + REL_CUTOFF 50 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-12 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 100 + EPS_SCF 1.0E-6 + MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 + &INTERACTION_POTENTIAL + # One should actually chose half the nearest neighbour distance (here 2.4999) + CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL &SCREENING EPS_SCHWARZ 1.0E-6 - EPS_SCHWARZ_FORCES 1.0E-6 + EPS_SCHWARZ_FORCES 1.0E-6 SCREEN_ON_INITIAL_P .FALSE. &END SCREENING - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - # One should actually chose half the nearest neighbour distance (here 2.4999) - CUTOFF_RADIUS 1.5 - T_C_G_DATA t_c_g.dat - &END &END HF &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE 1 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .TRUE. &CPHF - EPS_CONV 1.0E-4 - MAX_ITER 30 - &END - &END + EPS_CONV 1.0E-4 + MAX_ITER 30 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS &WFC_GPW - CUTOFF 250 - REL_CUTOFF 30 - EPS_FILTER 1.0E-6 - EPS_GRID 1.0E-6 + CUTOFF 250 + EPS_FILTER 1.0E-6 + EPS_GRID 1.0E-6 + REL_CUTOFF 30 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI_MP2 + BLOCK_SIZE 1 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &STRESS_TENSOR + COMPONENTS + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL - ABC [angstrom] 6.0000 6.0000 6.0000 + ABC [angstrom] 6.0000 6.0000 6.0000 &END CELL - &KIND H - BASIS_SET SZV-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - BASIS_SET AUX_FIT FIT3 - POTENTIAL GTH-HF-q1 - &END KIND - &KIND O - BASIS_SET SZV-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - BASIS_SET AUX_FIT FIT3 - POTENTIAL GTH-HF-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 - &END + &END COORD + &KIND H + BASIS_SET SZV-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + BASIS_SET AUX_FIT FIT3 + POTENTIAL GTH-HF-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + BASIS_SET AUX_FIT FIT3 + POTENTIAL GTH-HF-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-mp2-stress/H2O_stress_an.inp b/tests/QS/regtest-mp2-stress/H2O_stress_an.inp index b808111260..eaec8bc581 100644 --- a/tests/QS/regtest-mp2-stress/H2O_stress_an.inp +++ b/tests/QS/regtest-mp2-stress/H2O_stress_an.inp @@ -1,109 +1,110 @@ &GLOBAL - PROJECT STRESS_RI-MP2 PRINT_LEVEL LOW - RUN_TYPE CELL_OPT + PROJECT STRESS_RI-MP2 + RUN_TYPE CELL_OPT &END GLOBAL + &MOTION &CELL_OPT - MAX_ITER 0 - &END + MAX_ITER 0 + &END CELL_OPT &END MOTION + &FORCE_EVAL - METHOD Quickstep - STRESS_TENSOR ANALYTICAL - &PRINT - &FORCES - &END FORCES - &STRESS_TENSOR - COMPONENTS - &END STRESS_TENSOR - &END + METHOD Quickstep + STRESS_TENSOR ANALYTICAL &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 100 - REL_CUTOFF 30 + CUTOFF 100 + REL_CUTOFF 30 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-12 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 100 + EPS_SCF 1.0E-6 + MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 + &INTERACTION_POTENTIAL + # One should actually chose half the nearest neighbour distance (here 2.4999) + CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL &SCREENING EPS_SCHWARZ 1.0E-6 - EPS_SCHWARZ_FORCES 1.0E-6 + EPS_SCHWARZ_FORCES 1.0E-6 SCREEN_ON_INITIAL_P .FALSE. &END SCREENING - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - # One should actually chose half the nearest neighbour distance (here 2.4999) - CUTOFF_RADIUS 1.5 - T_C_G_DATA t_c_g.dat - &END &END HF &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE 1 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .TRUE. &CPHF - EPS_CONV 1.0E-4 - MAX_ITER 30 - &END - &END + EPS_CONV 1.0E-4 + MAX_ITER 30 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS &WFC_GPW - CUTOFF 25 - REL_CUTOFF 10 - EPS_FILTER 1.0E-6 - EPS_GRID 1.0E-6 + CUTOFF 25 + EPS_FILTER 1.0E-6 + EPS_GRID 1.0E-6 + REL_CUTOFF 10 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI_MP2 + BLOCK_SIZE 1 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &STRESS_TENSOR + COMPONENTS + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL - ABC [angstrom] 6.0000 6.0000 6.0000 + ABC [angstrom] 6.0000 6.0000 6.0000 &END CELL - &KIND H - BASIS_SET SZV-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 - &END KIND - &KIND O - BASIS_SET SZV-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 - &END + &END COORD + &KIND H + BASIS_SET SZV-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-mp2-stress/H2O_stress_numdiag_mme.inp b/tests/QS/regtest-mp2-stress/H2O_stress_numdiag_mme.inp index 259173ecf8..c275accfb5 100644 --- a/tests/QS/regtest-mp2-stress/H2O_stress_numdiag_mme.inp +++ b/tests/QS/regtest-mp2-stress/H2O_stress_numdiag_mme.inp @@ -1,72 +1,64 @@ &GLOBAL - PROJECT STRESS_RI-MP2 PRINT_LEVEL LOW - RUN_TYPE CELL_OPT + PROJECT STRESS_RI-MP2 + RUN_TYPE CELL_OPT &END GLOBAL + &MOTION &CELL_OPT - MAX_ITER 0 - &END + MAX_ITER 0 + &END CELL_OPT &END MOTION + &FORCE_EVAL - METHOD Quickstep - STRESS_TENSOR DIAGONAL_NUMERICAL - &PRINT - &FORCES - &END FORCES - &STRESS_TENSOR - COMPONENTS - &END STRESS_TENSOR - &END + METHOD Quickstep + STRESS_TENSOR DIAGONAL_NUMERICAL &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 100 - REL_CUTOFF 30 + CUTOFF 100 + REL_CUTOFF 30 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-12 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 100 + EPS_SCF 1.0E-6 + MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL &SCREENING EPS_SCHWARZ 1.0E-5 - EPS_SCHWARZ_FORCES 1.0E-5 + EPS_SCHWARZ_FORCES 1.0E-5 SCREEN_ON_INITIAL_P .FALSE. &END SCREENING - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 1.5 - T_C_G_DATA t_c_g.dat - &END &END HF &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE 1 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .TRUE. &CPHF - EPS_CONV 1.0E-6 - MAX_ITER 50 - &END - &END + EPS_CONV 1.0E-6 + MAX_ITER 50 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS ERI_METHOD MME &ERI_MME @@ -74,40 +66,49 @@ SUM_PRECISION 1.0E-5 &END ERI_MME &WFC_GPW - CUTOFF 50 - REL_CUTOFF 20 - EPS_FILTER 1.0E-6 - EPS_GRID 1.0E-6 + CUTOFF 50 + EPS_FILTER 1.0E-6 + EPS_GRID 1.0E-6 + REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI_MP2 + BLOCK_SIZE 1 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &STRESS_TENSOR + COMPONENTS + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL - ABC [angstrom] 6.00 6.00 6.00 + ABC [angstrom] 6.00 6.00 6.00 &END CELL - &KIND H - BASIS_SET SZV-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 - &END KIND - &KIND O - BASIS_SET SZV-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 - &END + &END COORD + &KIND H + BASIS_SET SZV-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-mp2-stress/H2_stress_num.inp b/tests/QS/regtest-mp2-stress/H2_stress_num.inp index 1ff367397e..009e0c1fb4 100644 --- a/tests/QS/regtest-mp2-stress/H2_stress_num.inp +++ b/tests/QS/regtest-mp2-stress/H2_stress_num.inp @@ -1,96 +1,96 @@ &GLOBAL - PROJECT STRESS_NUM_RI-MP2 PRINT_LEVEL LOW - RUN_TYPE ENERGY_FORCE + PROJECT STRESS_NUM_RI-MP2 + RUN_TYPE ENERGY_FORCE &END GLOBAL + &FORCE_EVAL - METHOD Quickstep - STRESS_TENSOR DIAGONAL_NUMERICAL - &PRINT - &FORCES - &END FORCES - &STRESS_TENSOR - COMPONENTS - &END STRESS_TENSOR - &END + METHOD Quickstep + STRESS_TENSOR DIAGONAL_NUMERICAL &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 100 - REL_CUTOFF 30 + CUTOFF 100 + REL_CUTOFF 30 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-12 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-10 - MAX_SCF 100 + EPS_SCF 1.0E-10 + MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL &SCREENING EPS_SCHWARZ 1.0E-6 - EPS_SCHWARZ_FORCES 1.0E-6 + EPS_SCHWARZ_FORCES 1.0E-6 SCREEN_ON_INITIAL_P .FALSE. &END SCREENING - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 1.5 - T_C_G_DATA t_c_g.dat - &END &END HF &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE 1 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .TRUE. &CPHF - EPS_CONV 1.0E-6 - MAX_ITER 50 - &END - &END + EPS_CONV 1.0E-6 + MAX_ITER 50 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS - &WFC_GPW - CUTOFF 25 - REL_CUTOFF 20 - EPS_FILTER 1.0E-12 - EPS_GRID 1.0E-8 - &END WFC_GPW + &WFC_GPW + CUTOFF 25 + EPS_FILTER 1.0E-12 + EPS_GRID 1.0E-8 + REL_CUTOFF 20 + &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI_MP2 + BLOCK_SIZE 1 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &STRESS_TENSOR + COMPONENTS + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL - &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 - &END KIND &COORD H 0.000000 0.000000 0.000000 H 0.000000 0.000000 0.740000 - &END + &END COORD + &KIND H + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-mp2-stress/H2_stress_num_mme.inp b/tests/QS/regtest-mp2-stress/H2_stress_num_mme.inp index 08a4cb3bdb..3a0f416115 100644 --- a/tests/QS/regtest-mp2-stress/H2_stress_num_mme.inp +++ b/tests/QS/regtest-mp2-stress/H2_stress_num_mme.inp @@ -1,104 +1,105 @@ &GLOBAL - PROJECT STRESS_NUM_RI-MP2 PRINT_LEVEL LOW - RUN_TYPE CELL_OPT + PROJECT STRESS_NUM_RI-MP2 + RUN_TYPE CELL_OPT &END GLOBAL + &MOTION &CELL_OPT - MAX_ITER 0 - &END + MAX_ITER 0 + &END CELL_OPT &END MOTION + &FORCE_EVAL - METHOD Quickstep - STRESS_TENSOR NUMERICAL - &PRINT - &FORCES - &END FORCES - &STRESS_TENSOR - COMPONENTS - &END STRESS_TENSOR - &END + METHOD Quickstep + STRESS_TENSOR NUMERICAL &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 100 - REL_CUTOFF 30 + CUTOFF 100 + REL_CUTOFF 30 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-12 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-5 - MAX_SCF 100 + EPS_SCF 1.0E-5 + MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL &SCREENING EPS_SCHWARZ 1.0E-5 - EPS_SCHWARZ_FORCES 1.0E-5 + EPS_SCHWARZ_FORCES 1.0E-5 SCREEN_ON_INITIAL_P .FALSE. &END SCREENING - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 1.5 - T_C_G_DATA t_c_g.dat - &END &END HF &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE 1 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .TRUE. &CPHF - EPS_CONV 1.0E-6 - MAX_ITER 50 - &END - &END + EPS_CONV 1.0E-6 + MAX_ITER 50 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS - &WFC_GPW - CUTOFF 100 - REL_CUTOFF 20 - &END WFC_GPW ERI_METHOD MME &ERI_MME - N_MINIMAX 4 - SUM_PRECISION 1.0E-5 - &END + N_MINIMAX 4 + SUM_PRECISION 1.0E-5 + &END ERI_MME + &WFC_GPW + CUTOFF 100 + REL_CUTOFF 20 + &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI_MP2 + BLOCK_SIZE 1 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &STRESS_TENSOR + COMPONENTS + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL - ABC [angstrom] 6.000 6.000 6.000 + ABC [angstrom] 6.000 6.000 6.000 &END CELL - &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 - &END KIND &COORD H 0.000000 0.000000 0.000000 H 0.000000 0.000000 0.740000 - &END + &END COORD + &KIND H + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-negf-fft/li_chain_kp.inp b/tests/QS/regtest-negf-fft/li_chain_kp.inp index 1c021b3c51..bf240af354 100644 --- a/tests/QS/regtest-negf-fft/li_chain_kp.inp +++ b/tests/QS/regtest-negf-fft/li_chain_kp.inp @@ -1,234 +1,199 @@ @SET project li_chain_kp - @SET v_bias_volt 0.0 @SET temperature 293.0 - # The following two parameters are computed automatically during the NEGF run. # You can uncomment keywords 'FERMI_LEVEL' and 'V_SHIFT' to skip these stages. @SET fermi_level -0.08987575 @SET v_shift 0.00280782 - @SET basis_set_path BASIS_MOLOPT @SET potential_path GTH_POTENTIALS @SET basis_set_li SZV-MOLOPT-SR-GTH @SET potential_li GTH-PADE-q3 - @SET xc_functional pade - @SET cutoff 100 @SET added_mos 100 @SET max_scf 50 @SET eps_scf 1e-4 - @SET lx 5.0 @SET ly 5.0 - &GLOBAL - PROJECT ${project} - RUN_TYPE negf - PRINT_LEVEL low EXTENDED_FFT_LENGTHS .true. + PRINT_LEVEL low + PROJECT ${project} + RUN_TYPE negf &END GLOBAL &MULTIPLE_FORCE_EVALS - # Order in which the input file parser internally stores different force environments. - # - # 'FORCE_EVAL_ORDER 1 2 3' means that the 1st force environment -- - # which holds the entire system -- will have the internal index '0', - # while the 2nd and 3rd force environments -- which correspond to the - # 1st and 2nd semi-infinite electrodes respectively -- will have - # the internal indices '1' and '2'. Note that internal indices start from 0. - # - FORCE_EVAL_ORDER 1 2 3 - - # Different force environments contain non-identical molecular structures. - # By default, the input parser ignores 'subsys' sections from all but the force - # environment with the internal index '0'. - MULTIPLE_SUBSYS .true. -&END + # Order in which the input file parser internally stores different force environments. + # + # 'FORCE_EVAL_ORDER 1 2 3' means that the 1st force environment -- + # which holds the entire system -- will have the internal index '0', + # while the 2nd and 3rd force environments -- which correspond to the + # 1st and 2nd semi-infinite electrodes respectively -- will have + # the internal indices '1' and '2'. Note that internal indices start from 0. + # + FORCE_EVAL_ORDER 1 2 3 + # Different force environments contain non-identical molecular structures. + # By default, the input parser ignores 'subsys' sections from all but the force + # environment with the internal index '0'. + MULTIPLE_SUBSYS .true. +&END MULTIPLE_FORCE_EVALS &NEGF - &CONTACT - # the force environment with the internal index '1' should be used - # to compute 'bulk' properties of this (1st) semi-infinite electrode. - FORCE_EVAL_SECTION 1 - - &BULK_REGION - # This section is used to map matrix elements between the primary - # (with index 0) and the 'bulk' (with index 1) force environments. - # - # Atomic indices (and/or names of molecular fragments) are relative - # to the primary force environment. - MOLNAME L1 L2 - &END - &SCREENING_REGION - MOLNAME L0 - &END - - # Uncomment the next line to skip refining the Fermi level for this contact - #FERMI_LEVEL ${fermi_level} - - ELECTRIC_POTENTIAL [eV] ${v_bias_volt}/2 - TEMPERATURE [K] ${temperature} - &END CONTACT - - &CONTACT - # the second semi-infinite electrode - FORCE_EVAL_SECTION 2 - - &BULK_REGION - MOLNAME R1 R2 - &END - &SCREENING_REGION - MOLNAME R0 - &END - - #FERMI_LEVEL ${fermi_level} - - ELECTRIC_POTENTIAL [eV] -${v_bias_volt}/2 - TEMPERATURE [K] ${temperature} - &END CONTACT - - &SCATTERING_REGION - MOLNAME S - &END SCATTERING_REGION - - # Density mixing is not needed in zero-bias case, as NEGF self-consistent - # procedure will converge in one iteration. However, when an external bias - # is applied, a density mixing scheme in inverse space is typically - # much stable then the default direct mixing of new and old density matrices. - &MIXING - ALPHA 0.2 - METHOD broyden_mixing - NBUFFER 8 - &END MIXING - - # Integration lower bound (in Hartree) - ENERGY_LBOUND -2.0 - - # faster, but requires FFTW3 library - INTEGRATION_METHOD clenshaw-curtis - - # Maximum error in each matrix element of the density matrix - EPS_DENSITY 1e-5 - - MAX_SCF 16 - - # Boundary conditions define solution of the Poisson equation up to - # an additive constant, which affects Hamiltonian matrix elements within - # the NEGF procedure. The following parameters control evaluation of - # the correct shift in Hartree potential: - # * V_SHIFT -- initial guess for the shift - # * V_SHIFT_MAX_ITERS -- maximal number of iterations - #V_SHIFT ${v_shift} - V_SHIFT_MAX_ITERS 20 - - &PRINT - &DOS - FILENAME device - FROM_ENERGY -0.2 - TILL_ENERGY 0.1 - N_GRIDPOINTS 301 - &END - &TRANSMISSION - FILENAME transm - FROM_ENERGY -0.2 - TILL_ENERGY 0.1 - N_GRIDPOINTS 301 - &END - &END - - # Number of parallel processes per energy point. - # 'NPROC_POINT 1' means that if you run this job using 8 MPI processes, - # than Green's functions at up to 8 (8 / NPROC_POINT) energy points - # will be computed simultaneously. - # - NPROC_POINT 1 + # Integration lower bound (in Hartree) + ENERGY_LBOUND -2.0 + # Maximum error in each matrix element of the density matrix + EPS_DENSITY 1e-5 + # faster, but requires FFTW3 library + INTEGRATION_METHOD clenshaw-curtis + MAX_SCF 16 + # Number of parallel processes per energy point. + # 'NPROC_POINT 1' means that if you run this job using 8 MPI processes, + # than Green's functions at up to 8 (8 / NPROC_POINT) energy points + # will be computed simultaneously. + # + NPROC_POINT 1 + # Boundary conditions define solution of the Poisson equation up to + # an additive constant, which affects Hamiltonian matrix elements within + # the NEGF procedure. The following parameters control evaluation of + # the correct shift in Hartree potential: + # * V_SHIFT -- initial guess for the shift + # * V_SHIFT_MAX_ITERS -- maximal number of iterations + #V_SHIFT ${v_shift} + V_SHIFT_MAX_ITERS 20 + &CONTACT + # Uncomment the next line to skip refining the Fermi level for this contact + #FERMI_LEVEL ${fermi_level} + ELECTRIC_POTENTIAL [eV] ${v_bias_volt}/2 + # the force environment with the internal index '1' should be used + # to compute 'bulk' properties of this (1st) semi-infinite electrode. + FORCE_EVAL_SECTION 1 + TEMPERATURE [K] ${temperature} + &BULK_REGION + # This section is used to map matrix elements between the primary + # (with index 0) and the 'bulk' (with index 1) force environments. + # + # Atomic indices (and/or names of molecular fragments) are relative + # to the primary force environment. + MOLNAME L1 L2 + &END BULK_REGION + &SCREENING_REGION + MOLNAME L0 + &END SCREENING_REGION + &END CONTACT + &CONTACT + #FERMI_LEVEL ${fermi_level} + ELECTRIC_POTENTIAL [eV] -${v_bias_volt}/2 + # the second semi-infinite electrode + FORCE_EVAL_SECTION 2 + TEMPERATURE [K] ${temperature} + &BULK_REGION + MOLNAME R1 R2 + &END BULK_REGION + &SCREENING_REGION + MOLNAME R0 + &END SCREENING_REGION + &END CONTACT + # Density mixing is not needed in zero-bias case, as NEGF self-consistent + # procedure will converge in one iteration. However, when an external bias + # is applied, a density mixing scheme in inverse space is typically + # much stable then the default direct mixing of new and old density matrices. + &MIXING + ALPHA 0.2 + METHOD broyden_mixing + NBUFFER 8 + &END MIXING + &PRINT + &DOS + FILENAME device + FROM_ENERGY -0.2 + N_GRIDPOINTS 301 + TILL_ENERGY 0.1 + &END DOS + &TRANSMISSION + FILENAME transm + FROM_ENERGY -0.2 + N_GRIDPOINTS 301 + TILL_ENERGY 0.1 + &END TRANSMISSION + &END PRINT + &SCATTERING_REGION + MOLNAME S + &END SCATTERING_REGION &END NEGF # *** Primary force environment *** &FORCE_EVAL METHOD Quickstep - &DFT BASIS_SET_FILE_NAME ${basis_set_path} POTENTIAL_FILE_NAME ${potential_path} - &MGRID CUTOFF ${cutoff} &END MGRID - - &SCF - MAX_SCF ${max_scf} - EPS_SCF ${eps_scf} - SCF_GUESS atomic - ADDED_MOS ${added_mos} - - &SMEAR - ELECTRONIC_TEMPERATURE [K] ${temperature} - METHOD fermi_dirac - &END SMEAR - - &MIXING - ALPHA 0.3 - METHOD broyden_mixing - NBUFFER 8 - &END MIXING - - &PRINT - &RESTART - FILENAME RESTART_0 - &END RESTART - &END PRINT - &END SCF - &POISSON - PERIODIC xyz + PERIODIC xyz &END POISSON - + &SCF + ADDED_MOS ${added_mos} + EPS_SCF ${eps_scf} + MAX_SCF ${max_scf} + SCF_GUESS atomic + &MIXING + ALPHA 0.3 + METHOD broyden_mixing + NBUFFER 8 + &END MIXING + &PRINT + &RESTART + FILENAME RESTART_0 + &END RESTART + &END PRINT + &SMEAR + ELECTRONIC_TEMPERATURE [K] ${temperature} + METHOD fermi_dirac + &END SMEAR + &END SCF &XC &XC_FUNCTIONAL ${xc_functional} &END XC_FUNCTIONAL &END XC &END DFT - &SUBSYS &CELL - ABC ${lx} ${ly} 83.720 + ABC ${lx} ${ly} 83.720 PERIODIC xyz &END CELL - &COORD - Li 0.00000000 0.00000000 0.00000000 L2 - Li 0.00000000 0.00000000 2.99000000 L2 - Li 0.00000000 0.00000000 5.98000000 L2 - Li 0.00000000 0.00000000 8.97000000 L2 - Li 0.00000000 0.00000000 11.96000000 L1 - Li 0.00000000 0.00000000 14.95000000 L1 - Li 0.00000000 0.00000000 17.94000000 L1 - Li 0.00000000 0.00000000 20.93000000 L1 - Li 0.00000000 0.00000000 23.92000000 L0 - Li 0.00000000 0.00000000 26.91000000 L0 - Li 0.00000000 0.00000000 29.90000000 L0 - Li 0.00000000 0.00000000 32.89000000 L0 - Li 0.00000000 0.00000000 35.88000000 S - Li 0.00000000 0.00000000 38.87000000 S - Li 0.00000000 0.00000000 41.86000000 S - Li 0.00000000 0.00000000 44.85000000 S - Li 0.00000000 0.00000000 47.84000000 R0 - Li 0.00000000 0.00000000 50.83000000 R0 - Li 0.00000000 0.00000000 53.82000000 R0 - Li 0.00000000 0.00000000 56.81000000 R0 - Li 0.00000000 0.00000000 59.80000000 R1 - Li 0.00000000 0.00000000 62.79000000 R1 - Li 0.00000000 0.00000000 65.78000000 R1 - Li 0.00000000 0.00000000 68.77000000 R1 - Li 0.00000000 0.00000000 71.76000000 R2 - Li 0.00000000 0.00000000 74.75000000 R2 - Li 0.00000000 0.00000000 77.74000000 R2 - Li 0.00000000 0.00000000 80.73000000 R2 + Li 0.00000000 0.00000000 0.00000000 L2 + Li 0.00000000 0.00000000 2.99000000 L2 + Li 0.00000000 0.00000000 5.98000000 L2 + Li 0.00000000 0.00000000 8.97000000 L2 + Li 0.00000000 0.00000000 11.96000000 L1 + Li 0.00000000 0.00000000 14.95000000 L1 + Li 0.00000000 0.00000000 17.94000000 L1 + Li 0.00000000 0.00000000 20.93000000 L1 + Li 0.00000000 0.00000000 23.92000000 L0 + Li 0.00000000 0.00000000 26.91000000 L0 + Li 0.00000000 0.00000000 29.90000000 L0 + Li 0.00000000 0.00000000 32.89000000 L0 + Li 0.00000000 0.00000000 35.88000000 S + Li 0.00000000 0.00000000 38.87000000 S + Li 0.00000000 0.00000000 41.86000000 S + Li 0.00000000 0.00000000 44.85000000 S + Li 0.00000000 0.00000000 47.84000000 R0 + Li 0.00000000 0.00000000 50.83000000 R0 + Li 0.00000000 0.00000000 53.82000000 R0 + Li 0.00000000 0.00000000 56.81000000 R0 + Li 0.00000000 0.00000000 59.80000000 R1 + Li 0.00000000 0.00000000 62.79000000 R1 + Li 0.00000000 0.00000000 65.78000000 R1 + Li 0.00000000 0.00000000 68.77000000 R1 + Li 0.00000000 0.00000000 71.76000000 R2 + Li 0.00000000 0.00000000 74.75000000 R2 + Li 0.00000000 0.00000000 77.74000000 R2 + Li 0.00000000 0.00000000 80.73000000 R2 &END COORD - &KIND Li BASIS_SET ${basis_set_li} POTENTIAL ${potential_li} @@ -239,67 +204,55 @@ # *** The 1st (left) semi-infinite electrode *** &FORCE_EVAL METHOD Quickstep - &DFT BASIS_SET_FILE_NAME ${basis_set_path} POTENTIAL_FILE_NAME ${potential_path} - + &KPOINTS + SCHEME MONKHORST-PACK 4 4 8 + &END KPOINTS &MGRID CUTOFF ${cutoff} &END MGRID - - &SCF - MAX_SCF ${max_scf} - EPS_SCF ${eps_scf} - SCF_GUESS atomic - ADDED_MOS ${added_mos} - - &SMEAR - ELECTRONIC_TEMPERATURE [K] ${temperature} - METHOD fermi_dirac - &END SMEAR - - &MIXING - ALPHA 0.3 - METHOD broyden_mixing - NBUFFER 8 - &END MIXING - - &PRINT - &RESTART - FILENAME RESTART_1 - &END RESTART - &END PRINT - &END SCF - &POISSON - PERIODIC xyz + PERIODIC xyz &END POISSON - + &SCF + ADDED_MOS ${added_mos} + EPS_SCF ${eps_scf} + MAX_SCF ${max_scf} + SCF_GUESS atomic + &MIXING + ALPHA 0.3 + METHOD broyden_mixing + NBUFFER 8 + &END MIXING + &PRINT + &RESTART + FILENAME RESTART_1 + &END RESTART + &END PRINT + &SMEAR + ELECTRONIC_TEMPERATURE [K] ${temperature} + METHOD fermi_dirac + &END SMEAR + &END SCF &XC &XC_FUNCTIONAL ${xc_functional} &END XC_FUNCTIONAL &END XC - - &KPOINTS - SCHEME MONKHORST-PACK 4 4 8 - &END KPOINTS &END DFT - &SUBSYS # a primary unit cell of the 1st semi-infinite electrode &CELL - ABC ${lx} ${ly} 11.960 + ABC ${lx} ${ly} 11.960 PERIODIC xyz &END CELL - &COORD - Li 0.00000000 0.00000000 11.96000000 L1 - Li 0.00000000 0.00000000 14.95000000 L1 - Li 0.00000000 0.00000000 17.94000000 L1 - Li 0.00000000 0.00000000 20.93000000 L1 + Li 0.00000000 0.00000000 11.96000000 L1 + Li 0.00000000 0.00000000 14.95000000 L1 + Li 0.00000000 0.00000000 17.94000000 L1 + Li 0.00000000 0.00000000 20.93000000 L1 &END COORD - &KIND Li BASIS_SET ${basis_set_li} POTENTIAL ${potential_li} @@ -310,67 +263,55 @@ # *** The 2nd (right) semi-infinite electrode *** &FORCE_EVAL METHOD Quickstep - &DFT BASIS_SET_FILE_NAME ${basis_set_path} POTENTIAL_FILE_NAME ${potential_path} - + &KPOINTS + SCHEME MONKHORST-PACK 4 4 8 + &END KPOINTS &MGRID CUTOFF ${cutoff} &END MGRID - - &SCF - MAX_SCF ${max_scf} - EPS_SCF ${eps_scf} - SCF_GUESS atomic - ADDED_MOS ${added_mos} - - &SMEAR - ELECTRONIC_TEMPERATURE [K] ${temperature} - METHOD fermi_dirac - &END SMEAR - - &MIXING - ALPHA 0.3 - METHOD broyden_mixing - NBUFFER 8 - &END MIXING - - &PRINT - &RESTART - FILENAME RESTART_2 - &END RESTART - &END PRINT - &END SCF - &POISSON - PERIODIC xyz + PERIODIC xyz &END POISSON - + &SCF + ADDED_MOS ${added_mos} + EPS_SCF ${eps_scf} + MAX_SCF ${max_scf} + SCF_GUESS atomic + &MIXING + ALPHA 0.3 + METHOD broyden_mixing + NBUFFER 8 + &END MIXING + &PRINT + &RESTART + FILENAME RESTART_2 + &END RESTART + &END PRINT + &SMEAR + ELECTRONIC_TEMPERATURE [K] ${temperature} + METHOD fermi_dirac + &END SMEAR + &END SCF &XC &XC_FUNCTIONAL ${xc_functional} &END XC_FUNCTIONAL &END XC - - &KPOINTS - SCHEME MONKHORST-PACK 4 4 8 - &END KPOINTS &END DFT - &SUBSYS # a primary unit cell of the 2nd semi-infinite electrode &CELL - ABC ${lx} ${ly} 11.960 + ABC ${lx} ${ly} 11.960 PERIODIC xyz &END CELL - &COORD - Li 0.00000000 0.00000000 59.80000000 R1 - Li 0.00000000 0.00000000 62.79000000 R1 - Li 0.00000000 0.00000000 65.78000000 R1 - Li 0.00000000 0.00000000 68.77000000 R1 + Li 0.00000000 0.00000000 59.80000000 R1 + Li 0.00000000 0.00000000 62.79000000 R1 + Li 0.00000000 0.00000000 65.78000000 R1 + Li 0.00000000 0.00000000 68.77000000 R1 &END COORD - &KIND Li BASIS_SET ${basis_set_li} POTENTIAL ${potential_li} diff --git a/tests/QS/regtest-negf/li_chain.inp b/tests/QS/regtest-negf/li_chain.inp index 18b5f1c7a5..5730fdba10 100644 --- a/tests/QS/regtest-negf/li_chain.inp +++ b/tests/QS/regtest-negf/li_chain.inp @@ -1,238 +1,199 @@ @SET project li_chain - @SET v_bias_volt 0.0 @SET temperature 293.0 - # The following two parameters are computed automatically during the NEGF run. # You can uncomment keywords 'FERMI_LEVEL' and 'V_SHIFT' to skip these stages. @SET fermi_level -0.08987575 @SET v_shift 0.00280782 - @SET basis_set_path BASIS_MOLOPT @SET potential_path GTH_POTENTIALS @SET basis_set_li SZV-MOLOPT-SR-GTH @SET potential_li GTH-PADE-q3 - @SET xc_functional pade - @SET cutoff 80 @SET added_mos 100 @SET max_scf 50 @SET eps_scf 1e-4 - @SET lx 5.0 @SET ly 5.0 - &GLOBAL - PROJECT ${project} - RUN_TYPE negf - PRINT_LEVEL low EXTENDED_FFT_LENGTHS .true. + PRINT_LEVEL low + PROJECT ${project} + RUN_TYPE negf &END GLOBAL &NEGF - &CONTACT - &BULK_REGION - # Atomic indices (and/or names of molecular fragments) that belong to the bulk contact region. - MOLNAME L1 L2 - - # List of atoms that belong to the primary and secondary bulk unit cells - # of the 1st contact. Primary and secondary unit cells can be defined in any order. - # They should be adjusted to each other and should not overlap. - # - # As matrix blocks should correspond to ones for the bulk contact, - # in actual calculation you may want to use a longer chain, e.g. - # L1 L2 L3 L4 L5 L6 . - # cell1 cell2 - # Alternatively, instead of the below CELL sections, a separate bulk FORCE_EVAL section - # for the contact can be set up and the keyword FORCE_EVAL_SECTION should be set accordingly - # (see the test file regtest-negf-fft/li_chain_kp.inp). - &CELL - MOLNAME L1 - &END CELL - - &CELL - MOLNAME L2 - &END CELL - &END - &SCREENING_REGION - MOLNAME L0 - &END - - FERMI_LEVEL ${fermi_level} - - ELECTRIC_POTENTIAL [eV] ${v_bias_volt}/2 - TEMPERATURE [K] ${temperature} - &END CONTACT - - &CONTACT - # the second semi-infinite electrode - - &BULK_REGION - MOLNAME R1 R2 - - &CELL - MOLNAME R1 - &END CELL - - &CELL - MOLNAME R2 - &END CELL - &END - - &SCREENING_REGION - MOLNAME R0 - &END - - FERMI_LEVEL ${fermi_level} - - ELECTRIC_POTENTIAL [eV] -${v_bias_volt}/2 - TEMPERATURE [K] ${temperature} - &END CONTACT - - &SCATTERING_REGION - MOLNAME S - &END SCATTERING_REGION - - # Density mixing is not needed in zero-bias case, as NEGF self-consistent - # procedure will converge in one iteration. However, when an external bias - # is applied, a density mixing scheme in inverse space is typically - # much stable then the default direct mixing of new and old density matrices. - &MIXING - ALPHA 0.2 - METHOD broyden_mixing - NBUFFER 8 - &END MIXING - - # Integration lower bound (in Hartree) - ENERGY_LBOUND -2.0 - - # slower, but works without FFTW3 library - INTEGRATION_METHOD simpson - - # Maximum error in each matrix element of the density matrix - EPS_DENSITY 1e-5 - - MAX_SCF 16 - - # Boundary conditions define solution of the Poisson equation up to - # an additive constant, which affects Hamiltonian matrix elements within - # the NEGF procedure. The following parameters control evaluation of - # the correct shift in Hartree potential: - # * V_SHIFT -- initial guess for the shift - # * V_SHIFT_MAX_ITERS -- maximal number of iterations - #V_SHIFT ${v_shift} - V_SHIFT_MAX_ITERS 20 - - &PRINT - &DOS - FILENAME device - FROM_ENERGY -0.2 - TILL_ENERGY 0.1 - N_GRIDPOINTS 301 - &END - &TRANSMISSION - FILENAME transm - FROM_ENERGY -0.2 - TILL_ENERGY 0.1 - N_GRIDPOINTS 301 - &END - &END - - # Number of parallel processes per energy point. - # 'NPROC_POINT 1' means that if you run this job using 8 MPI processes, - # than Green's functions at up to 8 (8 / NPROC_POINT) energy points - # will be computed simultaneously. - # - NPROC_POINT 1 + # Integration lower bound (in Hartree) + ENERGY_LBOUND -2.0 + # Maximum error in each matrix element of the density matrix + EPS_DENSITY 1e-5 + # slower, but works without FFTW3 library + INTEGRATION_METHOD simpson + MAX_SCF 16 + # Number of parallel processes per energy point. + # 'NPROC_POINT 1' means that if you run this job using 8 MPI processes, + # than Green's functions at up to 8 (8 / NPROC_POINT) energy points + # will be computed simultaneously. + # + NPROC_POINT 1 + # Boundary conditions define solution of the Poisson equation up to + # an additive constant, which affects Hamiltonian matrix elements within + # the NEGF procedure. The following parameters control evaluation of + # the correct shift in Hartree potential: + # * V_SHIFT -- initial guess for the shift + # * V_SHIFT_MAX_ITERS -- maximal number of iterations + #V_SHIFT ${v_shift} + V_SHIFT_MAX_ITERS 20 + &CONTACT + ELECTRIC_POTENTIAL [eV] ${v_bias_volt}/2 + FERMI_LEVEL ${fermi_level} + TEMPERATURE [K] ${temperature} + &BULK_REGION + # Atomic indices (and/or names of molecular fragments) that belong to the bulk contact region. + MOLNAME L1 L2 + # List of atoms that belong to the primary and secondary bulk unit cells + # of the 1st contact. Primary and secondary unit cells can be defined in any order. + # They should be adjusted to each other and should not overlap. + # + # As matrix blocks should correspond to ones for the bulk contact, + # in actual calculation you may want to use a longer chain, e.g. + # L1 L2 L3 L4 L5 L6 . + # cell1 cell2 + # Alternatively, instead of the below CELL sections, a separate bulk FORCE_EVAL section + # for the contact can be set up and the keyword FORCE_EVAL_SECTION should be set accordingly + # (see the test file regtest-negf-fft/li_chain_kp.inp). + &CELL + MOLNAME L1 + &END CELL + &CELL + MOLNAME L2 + &END CELL + &END BULK_REGION + &SCREENING_REGION + MOLNAME L0 + &END SCREENING_REGION + &END CONTACT + &CONTACT + ELECTRIC_POTENTIAL [eV] -${v_bias_volt}/2 + FERMI_LEVEL ${fermi_level} + TEMPERATURE [K] ${temperature} + # the second semi-infinite electrode + &BULK_REGION + MOLNAME R1 R2 + &CELL + MOLNAME R1 + &END CELL + &CELL + MOLNAME R2 + &END CELL + &END BULK_REGION + &SCREENING_REGION + MOLNAME R0 + &END SCREENING_REGION + &END CONTACT + # Density mixing is not needed in zero-bias case, as NEGF self-consistent + # procedure will converge in one iteration. However, when an external bias + # is applied, a density mixing scheme in inverse space is typically + # much stable then the default direct mixing of new and old density matrices. + &MIXING + ALPHA 0.2 + METHOD broyden_mixing + NBUFFER 8 + &END MIXING + &PRINT + &DOS + FILENAME device + FROM_ENERGY -0.2 + N_GRIDPOINTS 301 + TILL_ENERGY 0.1 + &END DOS + &TRANSMISSION + FILENAME transm + FROM_ENERGY -0.2 + N_GRIDPOINTS 301 + TILL_ENERGY 0.1 + &END TRANSMISSION + &END PRINT + &SCATTERING_REGION + MOLNAME S + &END SCATTERING_REGION &END NEGF &FORCE_EVAL METHOD Quickstep - &DFT BASIS_SET_FILE_NAME ${basis_set_path} POTENTIAL_FILE_NAME ${potential_path} - &MGRID CUTOFF ${cutoff} &END MGRID - - &SCF - MAX_SCF ${max_scf} - EPS_SCF ${eps_scf} - SCF_GUESS atomic - ADDED_MOS ${added_mos} - - &SMEAR - ELECTRONIC_TEMPERATURE [K] ${temperature} - METHOD fermi_dirac - &END SMEAR - - &MIXING - ALPHA 0.3 - METHOD broyden_mixing - NBUFFER 8 - &END MIXING - - &PRINT - &RESTART - FILENAME RESTART_0 - &END RESTART - &END PRINT - &END SCF - &POISSON - PERIODIC xyz + PERIODIC xyz &END POISSON - + &SCF + ADDED_MOS ${added_mos} + EPS_SCF ${eps_scf} + MAX_SCF ${max_scf} + SCF_GUESS atomic + &MIXING + ALPHA 0.3 + METHOD broyden_mixing + NBUFFER 8 + &END MIXING + &PRINT + &RESTART + FILENAME RESTART_0 + &END RESTART + &END PRINT + &SMEAR + ELECTRONIC_TEMPERATURE [K] ${temperature} + METHOD fermi_dirac + &END SMEAR + &END SCF &XC &XC_FUNCTIONAL ${xc_functional} &END XC_FUNCTIONAL &END XC &END DFT - &SUBSYS &CELL - ABC ${lx} ${ly} 83.720 + ABC ${lx} ${ly} 83.720 PERIODIC xyz &END CELL - &COORD - Li 0.00000000 0.00000000 0.00000000 L2 - Li 0.00000000 0.00000000 2.99000000 L2 - Li 0.00000000 0.00000000 5.98000000 L2 - Li 0.00000000 0.00000000 8.97000000 L2 - Li 0.00000000 0.00000000 11.96000000 L1 - Li 0.00000000 0.00000000 14.95000000 L1 - Li 0.00000000 0.00000000 17.94000000 L1 - Li 0.00000000 0.00000000 20.93000000 L1 - Li 0.00000000 0.00000000 23.92000000 L0 - Li 0.00000000 0.00000000 26.91000000 L0 - Li 0.00000000 0.00000000 29.90000000 L0 - Li 0.00000000 0.00000000 32.89000000 L0 - Li 0.00000000 0.00000000 35.88000000 S - Li 0.00000000 0.00000000 38.87000000 S - Li 0.00000000 0.00000000 41.86000000 S - Li 0.00000000 0.00000000 44.85000000 S - Li 0.00000000 0.00000000 47.84000000 R0 - Li 0.00000000 0.00000000 50.83000000 R0 - Li 0.00000000 0.00000000 53.82000000 R0 - Li 0.00000000 0.00000000 56.81000000 R0 - Li 0.00000000 0.00000000 59.80000000 R1 - Li 0.00000000 0.00000000 62.79000000 R1 - Li 0.00000000 0.00000000 65.78000000 R1 - Li 0.00000000 0.00000000 68.77000000 R1 - Li 0.00000000 0.00000000 71.76000000 R2 - Li 0.00000000 0.00000000 74.75000000 R2 - Li 0.00000000 0.00000000 77.74000000 R2 - Li 0.00000000 0.00000000 80.73000000 R2 + Li 0.00000000 0.00000000 0.00000000 L2 + Li 0.00000000 0.00000000 2.99000000 L2 + Li 0.00000000 0.00000000 5.98000000 L2 + Li 0.00000000 0.00000000 8.97000000 L2 + Li 0.00000000 0.00000000 11.96000000 L1 + Li 0.00000000 0.00000000 14.95000000 L1 + Li 0.00000000 0.00000000 17.94000000 L1 + Li 0.00000000 0.00000000 20.93000000 L1 + Li 0.00000000 0.00000000 23.92000000 L0 + Li 0.00000000 0.00000000 26.91000000 L0 + Li 0.00000000 0.00000000 29.90000000 L0 + Li 0.00000000 0.00000000 32.89000000 L0 + Li 0.00000000 0.00000000 35.88000000 S + Li 0.00000000 0.00000000 38.87000000 S + Li 0.00000000 0.00000000 41.86000000 S + Li 0.00000000 0.00000000 44.85000000 S + Li 0.00000000 0.00000000 47.84000000 R0 + Li 0.00000000 0.00000000 50.83000000 R0 + Li 0.00000000 0.00000000 53.82000000 R0 + Li 0.00000000 0.00000000 56.81000000 R0 + Li 0.00000000 0.00000000 59.80000000 R1 + Li 0.00000000 0.00000000 62.79000000 R1 + Li 0.00000000 0.00000000 65.78000000 R1 + Li 0.00000000 0.00000000 68.77000000 R1 + Li 0.00000000 0.00000000 71.76000000 R2 + Li 0.00000000 0.00000000 74.75000000 R2 + Li 0.00000000 0.00000000 77.74000000 R2 + Li 0.00000000 0.00000000 80.73000000 R2 &END COORD - &KIND Li BASIS_SET ${basis_set_li} POTENTIAL ${potential_li} &END KIND &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-nlmo/Si-nlmos.inp b/tests/QS/regtest-nlmo/Si-nlmos.inp index 6185d27ad6..03f8aca4a1 100644 --- a/tests/QS/regtest-nlmo/Si-nlmos.inp +++ b/tests/QS/regtest-nlmo/Si-nlmos.inp @@ -1,73 +1,63 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT NLMOS RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL - + &ALMO_SCF + ALMO_ALGORITHM SKIP + ALMO_SCF_GUESS ATOMIC + CONSTRUCT_NLMOS TRUE + DELOCALIZE_METHOD FULL_SCF + EPS_FILTER 1.0E-09 + MO_OVERLAP_INV_ALG DENSE_CHOLESKY + XALMO_TRIAL_WF SIMPLE + &NLMO_OPTIMIZER_PCG + CONJUGATOR ZERO + EPS_ERROR 0.1 + LIN_SEARCH_EPS_ERROR 0.5 + LIN_SEARCH_STEP_SIZE_GUESS 0.001 + MAX_ITER 200 + MAX_ITER_OUTER_LOOP 0 + PRECONDITIONER DEFAULT + &PENALTY + COMPACTIFICATION_FILTER_START 1.0E-2 + DETERMINANT_TOLERANCE 1.0E-8 + FINAL_DETERMINANT 0.6 + OPERATOR PIPEK + PENALTY_STRENGTH 0.01 + PENALTY_STRENGTH_DECREASE_FACTOR 2.0 + VIRTUAL_NLMOS FALSE + &END PENALTY + &END NLMO_OPTIMIZER_PCG + &XALMO_OPTIMIZER_PCG + CONJUGATOR HESTENES_STIEFEL + EPS_ERROR 1.0E-3 + LIN_SEARCH_EPS_ERROR 0.1 + LIN_SEARCH_STEP_SIZE_GUESS 0.2 + MAX_ITER 50 + MAX_ITER_OUTER_LOOP 10 + PRECONDITIONER DEFAULT + &END XALMO_OPTIMIZER_PCG + &END ALMO_SCF &MGRID CUTOFF 200 NGRIDS 4 &END MGRID - &QS ALMO_SCF T EPS_DEFAULT 1.0E-08 &END QS - - &ALMO_SCF - - EPS_FILTER 1.0E-09 - ALMO_ALGORITHM SKIP - MO_OVERLAP_INV_ALG DENSE_CHOLESKY - DELOCALIZE_METHOD FULL_SCF - ALMO_SCF_GUESS ATOMIC - XALMO_TRIAL_WF SIMPLE - CONSTRUCT_NLMOS TRUE - - &XALMO_OPTIMIZER_PCG - MAX_ITER 50 - EPS_ERROR 1.0E-3 - CONJUGATOR HESTENES_STIEFEL - PRECONDITIONER DEFAULT - LIN_SEARCH_EPS_ERROR 0.1 - LIN_SEARCH_STEP_SIZE_GUESS 0.2 - MAX_ITER_OUTER_LOOP 10 - &END XALMO_OPTIMIZER_PCG - - &NLMO_OPTIMIZER_PCG - MAX_ITER 200 - EPS_ERROR 0.1 - CONJUGATOR ZERO - PRECONDITIONER DEFAULT - LIN_SEARCH_EPS_ERROR 0.5 - LIN_SEARCH_STEP_SIZE_GUESS 0.001 - MAX_ITER_OUTER_LOOP 0 - &PENALTY - OPERATOR PIPEK - PENALTY_STRENGTH 0.01 - DETERMINANT_TOLERANCE 1.0E-8 - PENALTY_STRENGTH_DECREASE_FACTOR 2.0 - FINAL_DETERMINANT 0.6 - COMPACTIFICATION_FILTER_START 1.0E-2 - VIRTUAL_NLMOS FALSE - &END PENALTY - &END NLMO_OPTIMIZER_PCG - - &END ALMO_SCF - &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &END XC &END DFT - &SUBSYS &CELL ABC 5.430710 5.430710 5.430710 @@ -88,6 +78,4 @@ POTENTIAL GTH-PBE-q4 &END KIND &END SUBSYS - &END FORCE_EVAL - diff --git a/tests/QS/regtest-nlmo/pipek_C6H6.inp b/tests/QS/regtest-nlmo/pipek_C6H6.inp index 33dd70c83d..9718f7443e 100644 --- a/tests/QS/regtest-nlmo/pipek_C6H6.inp +++ b/tests/QS/regtest-nlmo/pipek_C6H6.inp @@ -1,13 +1,51 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT C6H6 RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD QS &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL + &ALMO_SCF + ALMO_ALGORITHM SKIP + ALMO_SCF_GUESS ATOMIC + CONSTRUCT_NLMOS TRUE + DELOCALIZE_METHOD FULL_SCF + EPS_FILTER 1.0E-09 + MO_OVERLAP_INV_ALG DENSE_CHOLESKY + RETURN_ORTHOGONALIZED_MOS FALSE + XALMO_TRIAL_WF SIMPLE + &NLMO_OPTIMIZER_PCG + CONJUGATOR ZERO + EPS_ERROR 0.2 + LIN_SEARCH_EPS_ERROR 0.1 + LIN_SEARCH_STEP_SIZE_GUESS 0.0001 + MAX_ITER 20000 + MAX_ITER_OUTER_LOOP 5 + PRECONDITIONER DEFAULT + &PENALTY + DETERMINANT_TOLERANCE 1.0E-8 + FINAL_DETERMINANT 0.5 + OPERATOR PIPEK + PENALTY_STRENGTH 0.01 + PENALTY_STRENGTH_DECREASE_FACTOR 2.0 + !COMPACTIFICATION_FILTER_START 1.0E-3 + VIRTUAL_NLMOS FALSE + &END PENALTY + &END NLMO_OPTIMIZER_PCG + &XALMO_OPTIMIZER_PCG + CONJUGATOR HESTENES_STIEFEL + EPS_ERROR 1.0E-3 + LIN_SEARCH_EPS_ERROR 0.01 + LIN_SEARCH_STEP_SIZE_GUESS 0.2 + MAX_ITER 50 + MAX_ITER_OUTER_LOOP 2 + PRECONDITIONER DEFAULT + &END XALMO_OPTIMIZER_PCG + &END ALMO_SCF &MGRID CUTOFF 200 NGRIDS 4 @@ -16,66 +54,15 @@ ALMO_SCF T EPS_DEFAULT 1.0E-8 &END QS - - &ALMO_SCF - - EPS_FILTER 1.0E-09 - ALMO_ALGORITHM SKIP - MO_OVERLAP_INV_ALG DENSE_CHOLESKY - DELOCALIZE_METHOD FULL_SCF - ALMO_SCF_GUESS ATOMIC - XALMO_TRIAL_WF SIMPLE - CONSTRUCT_NLMOS TRUE - RETURN_ORTHOGONALIZED_MOS FALSE - - &XALMO_OPTIMIZER_PCG - MAX_ITER 50 - EPS_ERROR 1.0E-3 - CONJUGATOR HESTENES_STIEFEL - PRECONDITIONER DEFAULT - LIN_SEARCH_EPS_ERROR 0.01 - LIN_SEARCH_STEP_SIZE_GUESS 0.2 - MAX_ITER_OUTER_LOOP 2 - &END XALMO_OPTIMIZER_PCG - - &NLMO_OPTIMIZER_PCG - MAX_ITER 20000 - EPS_ERROR 0.2 - CONJUGATOR ZERO - PRECONDITIONER DEFAULT - LIN_SEARCH_EPS_ERROR 0.1 - LIN_SEARCH_STEP_SIZE_GUESS 0.0001 - MAX_ITER_OUTER_LOOP 5 - &PENALTY - OPERATOR PIPEK - PENALTY_STRENGTH 0.01 - DETERMINANT_TOLERANCE 1.0E-8 - PENALTY_STRENGTH_DECREASE_FACTOR 2.0 - FINAL_DETERMINANT 0.5 - !COMPACTIFICATION_FILTER_START 1.0E-3 - VIRTUAL_NLMOS FALSE - &END PENALTY - &END NLMO_OPTIMIZER_PCG - - &END ALMO_SCF - &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &END XC &END DFT - &SUBSYS &CELL ABC 9.0 9.0 5.0 &END CELL - &TOPOLOGY - &CENTER_COORDINATES - &END - &GENERATE - CREATE_MOLECULES TRUE - &END - &END &COORD C 3.5560000000 4.5610000000 0.0000000000 C 4.5060000000 3.5350000000 0.0000000000 @@ -98,5 +85,12 @@ BASIS_SET SZV-GTH POTENTIAL GTH-BLYP-q1 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &GENERATE + CREATE_MOLECULES TRUE + &END GENERATE + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-1-postene.inp b/tests/QS/regtest-nmr-1/H2O-NMR-1-postene.inp index 5686b23705..ecb3eb34f8 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-1-postene.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-1-postene.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT H2O-NMR-1-postene PRINT_LEVEL LOW + PROJECT H2O-NMR-1-postene RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS @@ -22,37 +23,37 @@ &END DFT &PROPERTIES &LINRES -## RESTART - &LOCALIZE - MAX_ITER 20 - &PRINT - &LOC_RESTART - &END - &END -## RESTART - &END - MAX_ITER 10 - RESTART_EVERY 5 - PRECONDITIONER FULL_ALL - &CURRENT - GAUGE R_AND_STEP_FUNCTION - &END CURRENT - &NMR - &END - &PRINT - &RESTART - &END - &END - &END - &END + MAX_ITER 10 + PRECONDITIONER FULL_ALL + RESTART_EVERY 5 + &CURRENT + GAUGE R_AND_STEP_FUNCTION + &END CURRENT + ## RESTART + &LOCALIZE + MAX_ITER 20 + &PRINT + &LOC_RESTART + &END LOC_RESTART + &END PRINT + ## RESTART + &END LOCALIZE + &NMR + &END NMR + &PRINT + &RESTART + &END RESTART + &END PRINT + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - H .000689482500 -.765854689700 1.551514984100 - H .000592940100 .767987328300 1.553204324000 - O .046239583400 .001896697900 0.9564530746 + H .000689482500 -.765854689700 1.551514984100 + H .000592940100 .767987328300 1.553204324000 + O .046239583400 .001896697900 0.9564530746 &END COORD &KIND H BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-1-postgeo.inp b/tests/QS/regtest-nmr-1/H2O-NMR-1-postgeo.inp index c92ad500e0..2e61a68c47 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-1-postgeo.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-1-postgeo.inp @@ -1,8 +1,20 @@ &GLOBAL - PROJECT H2O-NMR-1-postgeo PRINT_LEVEL LOW + PROJECT H2O-NMR-1-postgeo RUN_TYPE GEO_OPT &END GLOBAL + +&MOTION + &GEO_OPT + MAX_DR 0.001 + MAX_FORCE 0.00015 + MAX_ITER 3 + OPTIMIZER BFGS + RMS_DR 0.0005 + RMS_FORCE 0.0001 + &END GEO_OPT +&END MOTION + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS @@ -22,43 +34,43 @@ &END DFT &PROPERTIES &LINRES -## RESTART - &LOCALIZE - MAX_ITER 20 - &PRINT - &LOC_RESTART - &END - &END -## RESTART - &END - MAX_ITER 10 - RESTART_EVERY 5 - PRECONDITIONER FULL_ALL - &CURRENT - GAUGE R_AND_STEP_FUNCTION - &END CURRENT - &NMR - &PRINT - &SHIELDING_TENSOR - COMMON_ITERATION_LEVELS 10 - FILENAME H2O-NMR-1-postgeo_shielding - &END - &END - &END - &PRINT - &RESTART - &END - &END - &END - &END + MAX_ITER 10 + PRECONDITIONER FULL_ALL + RESTART_EVERY 5 + &CURRENT + GAUGE R_AND_STEP_FUNCTION + &END CURRENT + ## RESTART + &LOCALIZE + MAX_ITER 20 + &PRINT + &LOC_RESTART + &END LOC_RESTART + &END PRINT + ## RESTART + &END LOCALIZE + &NMR + &PRINT + &SHIELDING_TENSOR + COMMON_ITERATION_LEVELS 10 + FILENAME H2O-NMR-1-postgeo_shielding + &END SHIELDING_TENSOR + &END PRINT + &END NMR + &PRINT + &RESTART + &END RESTART + &END PRINT + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - H .000689482500 -.765854689700 1.551514984100 - H .000592940100 .767987328300 1.553204324000 - O .046239583400 .001896697900 0.9564530746 + H .000689482500 -.765854689700 1.551514984100 + H .000592940100 .767987328300 1.553204324000 + O .046239583400 .001896697900 0.9564530746 &END COORD &KIND H BASIS_SET DZVP-GTH @@ -70,13 +82,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&MOTION - &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 3 - MAX_DR 0.001 - RMS_DR 0.0005 - MAX_FORCE 0.00015 - RMS_FORCE 0.0001 - &END GEO_OPT -&END MOTION diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-1.inp b/tests/QS/regtest-nmr-1/H2O-NMR-1.inp index db43f7bba6..c288cc0eb0 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-1.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-1.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT H2O-NMR-1 PRINT_LEVEL LOW + PROJECT H2O-NMR-1 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS @@ -22,37 +23,37 @@ &END DFT &PROPERTIES &LINRES -## RESTART - &LOCALIZE - MAX_ITER 20 - &PRINT - &LOC_RESTART - &END - &END -## RESTART - &END - MAX_ITER 10 - RESTART_EVERY 5 - PRECONDITIONER FULL_ALL - &CURRENT - GAUGE R_AND_STEP_FUNCTION - &END CURRENT - &NMR - &END - &PRINT - &RESTART - &END - &END - &END - &END + MAX_ITER 10 + PRECONDITIONER FULL_ALL + RESTART_EVERY 5 + &CURRENT + GAUGE R_AND_STEP_FUNCTION + &END CURRENT + ## RESTART + &LOCALIZE + MAX_ITER 20 + &PRINT + &LOC_RESTART + &END LOC_RESTART + &END PRINT + ## RESTART + &END LOCALIZE + &NMR + &END NMR + &PRINT + &RESTART + &END RESTART + &END PRINT + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - H .000689482500 -.765854689700 1.551514984100 - H .000592940100 .767987328300 1.553204324000 - O .046239583400 .001896697900 0.9564530746 + H .000689482500 -.765854689700 1.551514984100 + H .000592940100 .767987328300 1.553204324000 + O .046239583400 .001896697900 0.9564530746 &END COORD &KIND H BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-10.inp b/tests/QS/regtest-nmr-1/H2O-NMR-10.inp index ee6d5d4f70..256f45c395 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-10.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-10.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT H2O-NMR-10 PRINT_LEVEL LOW + PROJECT H2O-NMR-10 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS @@ -22,25 +23,25 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - &END - MAX_ITER 100 - PRECONDITIONER FULL_ALL - &CURRENT - GAUGE R_AND_STEP_FUNCTION - &END CURRENT - &NMR - &END - &END - &END + MAX_ITER 100 + PRECONDITIONER FULL_ALL + &CURRENT + GAUGE R_AND_STEP_FUNCTION + &END CURRENT + &LOCALIZE + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - H .000689482500 -.765854689700 1.551514984100 - H .000592940100 .767987328300 1.553204324000 - O .046239583400 .001896697900 0.9564530746 + H .000689482500 -.765854689700 1.551514984100 + H .000592940100 .767987328300 1.553204324000 + O .046239583400 .001896697900 0.9564530746 &END COORD &KIND H BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-11.inp b/tests/QS/regtest-nmr-1/H2O-NMR-11.inp index 4674a79cdc..5e991a223d 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-11.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-11.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT H2O-NMR-11 PRINT_LEVEL LOW + PROJECT H2O-NMR-11 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS @@ -22,25 +23,25 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - &END - MAX_ITER 100 - PRECONDITIONER FULL_S_INVERSE - &CURRENT - GAUGE R_AND_STEP_FUNCTION - &END CURRENT - &NMR - &END - &END - &END + MAX_ITER 100 + PRECONDITIONER FULL_S_INVERSE + &CURRENT + GAUGE R_AND_STEP_FUNCTION + &END CURRENT + &LOCALIZE + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - H .000689482500 -.765854689700 1.551514984100 - H .000592940100 .767987328300 1.553204324000 - O .046239583400 .001896697900 0.9564530746 + H .000689482500 -.765854689700 1.551514984100 + H .000592940100 .767987328300 1.553204324000 + O .046239583400 .001896697900 0.9564530746 &END COORD &KIND H BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-12.inp b/tests/QS/regtest-nmr-1/H2O-NMR-12.inp index cf8ae40c4f..0ab9b00816 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-12.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-12.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT H2O-NMR-12 PRINT_LEVEL LOW + PROJECT H2O-NMR-12 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS @@ -22,25 +23,25 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - &END - MAX_ITER 100 - PRECONDITIONER FULL_KINETIC - &CURRENT - GAUGE R_AND_STEP_FUNCTION - &END CURRENT - &NMR - &END - &END - &END + MAX_ITER 100 + PRECONDITIONER FULL_KINETIC + &CURRENT + GAUGE R_AND_STEP_FUNCTION + &END CURRENT + &LOCALIZE + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - H .000689482500 -.765854689700 1.551514984100 - H .000592940100 .767987328300 1.553204324000 - O .046239583400 .001896697900 0.9564530746 + H .000689482500 -.765854689700 1.551514984100 + H .000592940100 .767987328300 1.553204324000 + O .046239583400 .001896697900 0.9564530746 &END COORD &KIND H BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-1_rst.inp b/tests/QS/regtest-nmr-1/H2O-NMR-1_rst.inp index 3fb4caeda8..d6749ebcf2 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-1_rst.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-1_rst.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT H2O-NMR-1 PRINT_LEVEL LOW + PROJECT H2O-NMR-1 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS @@ -22,37 +23,37 @@ &END DFT &PROPERTIES &LINRES - RESTART - &LOCALIZE - MAX_ITER 20 - RESTART - &PRINT - &LOC_RESTART - &END - &END - &END - MAX_ITER 10 - RESTART_EVERY 5 - PRECONDITIONER FULL_ALL - &CURRENT - GAUGE R_AND_STEP_FUNCTION - &END CURRENT - &NMR - &END - &PRINT - &RESTART - &END - &END - &END - &END + MAX_ITER 10 + PRECONDITIONER FULL_ALL + RESTART + RESTART_EVERY 5 + &CURRENT + GAUGE R_AND_STEP_FUNCTION + &END CURRENT + &LOCALIZE + MAX_ITER 20 + RESTART + &PRINT + &LOC_RESTART + &END LOC_RESTART + &END PRINT + &END LOCALIZE + &NMR + &END NMR + &PRINT + &RESTART + &END RESTART + &END PRINT + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - H .000689482500 -.765854689700 1.551514984100 - H .000592940100 .767987328300 1.553204324000 - O .046239583400 .001896697900 0.9564530746 + H .000689482500 -.765854689700 1.551514984100 + H .000592940100 .767987328300 1.553204324000 + O .046239583400 .001896697900 0.9564530746 &END COORD &KIND H BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-2.inp b/tests/QS/regtest-nmr-1/H2O-NMR-2.inp index b48cd77539..7bea0e2381 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-2.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-2.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT H2O-NMR-2 PRINT_LEVEL LOW + PROJECT H2O-NMR-2 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS @@ -22,25 +23,25 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - &END - MAX_ITER 100 - PRECONDITIONER FULL_S_INVERSE - &CURRENT - GAUGE R_AND_STEP_FUNCTION - &END CURRENT - &NMR - &END - &END - &END + MAX_ITER 100 + PRECONDITIONER FULL_S_INVERSE + &CURRENT + GAUGE R_AND_STEP_FUNCTION + &END CURRENT + &LOCALIZE + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - H .000689482500 -.765854689700 1.551514984100 - H .000592940100 .767987328300 1.553204324000 - O .046239583400 .001896697900 0.9564530746 + H .000689482500 -.765854689700 1.551514984100 + H .000592940100 .767987328300 1.553204324000 + O .046239583400 .001896697900 0.9564530746 &END COORD &KIND H BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-3.inp b/tests/QS/regtest-nmr-1/H2O-NMR-3.inp index 729d03eab1..0fe5e9b14b 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-3.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-3.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT H2O-NMR-3 PRINT_LEVEL LOW + PROJECT H2O-NMR-3 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS @@ -22,25 +23,25 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - &END - MAX_ITER 100 - PRECONDITIONER FULL_SINGLE_INVERSE - &CURRENT - GAUGE R_AND_STEP_FUNCTION - &END CURRENT - &NMR - &END - &END - &END + MAX_ITER 100 + PRECONDITIONER FULL_SINGLE_INVERSE + &CURRENT + GAUGE R_AND_STEP_FUNCTION + &END CURRENT + &LOCALIZE + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - H .000689482500 -.765854689700 1.551514984100 - H .000592940100 .767987328300 1.553204324000 - O .046239583400 .001896697900 0.9564530746 + H .000689482500 -.765854689700 1.551514984100 + H .000592940100 .767987328300 1.553204324000 + O .046239583400 .001896697900 0.9564530746 &END COORD &KIND H BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-4.inp b/tests/QS/regtest-nmr-1/H2O-NMR-4.inp index 859f42083e..d9696040d2 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-4.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-4.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT H2O-NMR-4 PRINT_LEVEL LOW + PROJECT H2O-NMR-4 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS @@ -25,28 +26,28 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - &END - MAX_ITER 100 - PRECONDITIONER FULL_ALL - &CURRENT - GAUGE ATOM - USE_OLD_GAUGE_ATOM F - GAUGE_ATOM_RADIUS 0.5 - ORBITAL_CENTER COMMON - &END CURRENT - &NMR - &END - &END - &END + MAX_ITER 100 + PRECONDITIONER FULL_ALL + &CURRENT + GAUGE ATOM + GAUGE_ATOM_RADIUS 0.5 + ORBITAL_CENTER COMMON + USE_OLD_GAUGE_ATOM F + &END CURRENT + &LOCALIZE + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - H .000689482500 -.765854689700 1.551514984100 - H .000592940100 .767987328300 1.553204324000 - O .046239583400 .001896697900 0.9564530746 + H .000689482500 -.765854689700 1.551514984100 + H .000592940100 .767987328300 1.553204324000 + O .046239583400 .001896697900 0.9564530746 &END COORD &KIND H BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-5.inp b/tests/QS/regtest-nmr-1/H2O-NMR-5.inp index d98a942a96..21b0d49cdb 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-5.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-5.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT H2O-NMR-5 PRINT_LEVEL LOW + PROJECT H2O-NMR-5 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS @@ -22,22 +23,22 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - &END - MAX_ITER 100 - PRECONDITIONER FULL_S_INVERSE - &NMR - &END - &END - &END + MAX_ITER 100 + PRECONDITIONER FULL_S_INVERSE + &LOCALIZE + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - H .000689482500 -.765854689700 1.551514984100 - H .000592940100 .767987328300 1.553204324000 - O .046239583400 .001896697900 0.9564530746 + H .000689482500 -.765854689700 1.551514984100 + H .000592940100 .767987328300 1.553204324000 + O .046239583400 .001896697900 0.9564530746 &END COORD &KIND H BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-6.inp b/tests/QS/regtest-nmr-1/H2O-NMR-6.inp index 33b7be578f..05c145059a 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-6.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-6.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT H2O-NMR-6 PRINT_LEVEL LOW + PROJECT H2O-NMR-6 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS @@ -22,22 +23,22 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - &END - MAX_ITER 100 - PRECONDITIONER FULL_S_INVERSE - &NMR - &END - &END - &END + MAX_ITER 100 + PRECONDITIONER FULL_S_INVERSE + &LOCALIZE + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - H .000689482500 -.765854689700 1.551514984100 - H .000592940100 .767987328300 1.553204324000 - O .046239583400 .001896697900 0.9564530746 + H .000689482500 -.765854689700 1.551514984100 + H .000592940100 .767987328300 1.553204324000 + O .046239583400 .001896697900 0.9564530746 &END COORD &KIND H BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-7.inp b/tests/QS/regtest-nmr-1/H2O-NMR-7.inp index a720c56554..dbe764ca28 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-7.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-7.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT H2O-NMR-7 PRINT_LEVEL LOW + PROJECT H2O-NMR-7 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS @@ -22,22 +23,22 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - &END - MAX_ITER 100 - PRECONDITIONER FULL_ALL - &NMR - &END - &END - &END + MAX_ITER 100 + PRECONDITIONER FULL_ALL + &LOCALIZE + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - H .000689482500 -.765854689700 1.551514984100 - H .000592940100 .767987328300 1.553204324000 - O .046239583400 .001896697900 0.9564530746 + H .000689482500 -.765854689700 1.551514984100 + H .000592940100 .767987328300 1.553204324000 + O .046239583400 .001896697900 0.9564530746 &END COORD &KIND H BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-8.inp b/tests/QS/regtest-nmr-1/H2O-NMR-8.inp index 2235ed2615..03a1a2dcd8 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-8.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-8.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT H2O-NMR-8 PRINT_LEVEL LOW + PROJECT H2O-NMR-8 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS @@ -22,22 +23,22 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - &END - MAX_ITER 100 - PRECONDITIONER FULL_S_INVERSE - &NMR - &END - &END - &END + MAX_ITER 100 + PRECONDITIONER FULL_S_INVERSE + &LOCALIZE + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - H .000689482500 -.765854689700 1.551514984100 - H .000592940100 .767987328300 1.553204324000 - O .046239583400 .001896697900 0.9564530746 + H .000689482500 -.765854689700 1.551514984100 + H .000592940100 .767987328300 1.553204324000 + O .046239583400 .001896697900 0.9564530746 &END COORD &KIND H BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-9.inp b/tests/QS/regtest-nmr-1/H2O-NMR-9.inp index 1e4e9b6fe1..bc0ed7f170 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-9.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-9.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT H2O-NMR-9 PRINT_LEVEL LOW + PROJECT H2O-NMR-9 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS @@ -22,22 +23,22 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - &END - MAX_ITER 100 - PRECONDITIONER FULL_SINGLE_INVERSE - &NMR - &END - &END - &END + MAX_ITER 100 + PRECONDITIONER FULL_SINGLE_INVERSE + &LOCALIZE + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - H .000689482500 -.765854689700 1.551514984100 - H .000592940100 .767987328300 1.553204324000 - O .046239583400 .001896697900 0.9564530746 + H .000689482500 -.765854689700 1.551514984100 + H .000592940100 .767987328300 1.553204324000 + O .046239583400 .001896697900 0.9564530746 &END COORD &KIND H BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-nmr-2/He_nmr_full.inp b/tests/QS/regtest-nmr-2/He_nmr_full.inp index 7101264dfd..674f04ae13 100644 --- a/tests/QS/regtest-nmr-2/He_nmr_full.inp +++ b/tests/QS/regtest-nmr-2/He_nmr_full.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT He_nmr_full PRINT_LEVEL LOW + PROJECT He_nmr_full RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS @@ -24,31 +25,31 @@ &END DFT &PROPERTIES &LINRES - MAX_ITER 100 - &LOCALIZE - &END - PRECONDITIONER FULL_ALL - &CURRENT - GAUGE R_AND_STEP_FUNCTION - &END CURRENT - &NMR - &END - &END - &END + MAX_ITER 100 + PRECONDITIONER FULL_ALL + &CURRENT + GAUGE R_AND_STEP_FUNCTION + &END CURRENT + &LOCALIZE + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 4.5 4.5 10.0 &END CELL &COORD - He 0.0 0.0 0.0 - He 1.5 0.0 0.0 - He 3.0 0.0 0.0 - He 0.0 1.5 0.0 - He 1.5 1.5 0.0 - He 3.0 1.5 0.0 - He 0.0 3.0 0.0 - He 1.5 3.0 0.0 - He 3.0 3.0 0.0 + He 0.0 0.0 0.0 + He 1.5 0.0 0.0 + He 3.0 0.0 0.0 + He 0.0 1.5 0.0 + He 1.5 1.5 0.0 + He 3.0 1.5 0.0 + He 0.0 3.0 0.0 + He 1.5 3.0 0.0 + He 3.0 3.0 0.0 &END COORD &KIND He BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-nmr-2/he2_bug_disp.inp b/tests/QS/regtest-nmr-2/he2_bug_disp.inp index 0dcffdbf44..6cb44df58d 100644 --- a/tests/QS/regtest-nmr-2/he2_bug_disp.inp +++ b/tests/QS/regtest-nmr-2/he2_bug_disp.inp @@ -4,10 +4,11 @@ @SET BASIS_SET_FILE EMSL_BASIS_SETS @SET POTENTIAL_FILE POTENTIAL &GLOBAL - PROJECT he2_bug_disp PRINT_LEVEL LOW + PROJECT he2_bug_disp RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME ${BASIS_SET_FILE} @@ -23,8 +24,8 @@ METHOD GAPW &END QS &SCF - SCF_GUESS ATOMIC MAX_SCF 5 + SCF_GUESS ATOMIC &OT ALGORITHM IRAC MINIMIZER DIIS @@ -38,36 +39,36 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - &END - PRECONDITIONER FULL_ALL - EPS 1E-6 - &CURRENT - GAUGE ATOM - GAUGE_ATOM_RADIUS 4.0 - ORBITAL_CENTER COMMON - COMMON_CENTER 0.0 0.0 0.0 - USE_OLD_GAUGE_ATOM F - &END CURRENT - &NMR - INTERPOLATE_SHIFT T - &END - &END - &END + EPS 1E-6 + PRECONDITIONER FULL_ALL + &CURRENT + COMMON_CENTER 0.0 0.0 0.0 + GAUGE ATOM + GAUGE_ATOM_RADIUS 4.0 + ORBITAL_CENTER COMMON + USE_OLD_GAUGE_ATOM F + &END CURRENT + &LOCALIZE + &END LOCALIZE + &NMR + INTERPOLATE_SHIFT T + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL -# need this box size + # need this box size ABC 5.0 5.0 10.0 &END CELL - &KIND He - LEBEDEV_GRID 50 - RADIAL_GRID 100 - BASIS_SET ${BASIS_SET} - POTENTIAL ALL - &END KIND &COORD - he 0 0 0 - he 2.5 0 0 + he 0 0 0 + he 2.5 0 0 &END COORD + &KIND He + BASIS_SET ${BASIS_SET} + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 100 + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-nmr-3/ch2o-nmr-nics-1.inp b/tests/QS/regtest-nmr-3/ch2o-nmr-nics-1.inp index bdeb33f33d..778cb31dc9 100644 --- a/tests/QS/regtest-nmr-3/ch2o-nmr-nics-1.inp +++ b/tests/QS/regtest-nmr-3/ch2o-nmr-nics-1.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT ch2o-nmr-nics-1 PRINT_LEVEL LOW + PROJECT ch2o-nmr-nics-1 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS @@ -22,28 +23,28 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - &END - MAX_ITER 100 - PRECONDITIONER FULL_ALL - &CURRENT - GAUGE R_AND_STEP_FUNCTION - &END CURRENT - &NMR - NICS T - NICS_FILE_NAME ./nics_ch2o - &END - &END - &END + MAX_ITER 100 + PRECONDITIONER FULL_ALL + &CURRENT + GAUGE R_AND_STEP_FUNCTION + &END CURRENT + &LOCALIZE + &END LOCALIZE + &NMR + NICS T + NICS_FILE_NAME ./nics_ch2o + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &KIND H BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-nmr-3/h2o-nmr-nics-1.inp b/tests/QS/regtest-nmr-3/h2o-nmr-nics-1.inp index 12c888edbe..0d584a9a7c 100644 --- a/tests/QS/regtest-nmr-3/h2o-nmr-nics-1.inp +++ b/tests/QS/regtest-nmr-3/h2o-nmr-nics-1.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT h2o-nmr-nics-1 PRINT_LEVEL LOW + PROJECT h2o-nmr-nics-1 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS @@ -22,24 +23,24 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - &END - MAX_ITER 200 - PRECONDITIONER FULL_ALL - &NMR - NICS T - NICS_FILE_NAME ./nics_h2o - &END - &END - &END + MAX_ITER 200 + PRECONDITIONER FULL_ALL + &LOCALIZE + &END LOCALIZE + &NMR + NICS T + NICS_FILE_NAME ./nics_h2o + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - H .000689482500 -.765854689700 1.551514984100 - H .000592940100 .767987328300 1.553204324000 - O .046239583400 .001896697900 0.9564530746 + H .000689482500 -.765854689700 1.551514984100 + H .000592940100 .767987328300 1.553204324000 + O .046239583400 .001896697900 0.9564530746 &END COORD &KIND H BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-nmr-3/no-gapw-nics.inp b/tests/QS/regtest-nmr-3/no-gapw-nics.inp index a6e78b1512..6b6d145d98 100644 --- a/tests/QS/regtest-nmr-3/no-gapw-nics.inp +++ b/tests/QS/regtest-nmr-3/no-gapw-nics.inp @@ -1,13 +1,14 @@ &GLOBAL - PROJECT no-gapw-nics PRINT_LEVEL LOW + PROJECT no-gapw-nics RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT + BASIS_SET_FILE_NAME EMSL_BASIS_SETS LSD T MULTIPLICITY 2 - BASIS_SET_FILE_NAME EMSL_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 @@ -29,26 +30,30 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - MAX_ITER 5 - &END - PRECONDITIONER FULL_ALL - MAX_ITER 5 - &CURRENT - GAUGE ATOM - ORBITAL_CENTER COMMON - &END CURRENT - &NMR - INTERPOLATE_SHIFT T - NICS T - NICS_FILE_NAME ./nics_no - &END - &END - &END + MAX_ITER 5 + PRECONDITIONER FULL_ALL + &CURRENT + GAUGE ATOM + ORBITAL_CENTER COMMON + &END CURRENT + &LOCALIZE + MAX_ITER 5 + &END LOCALIZE + &NMR + INTERPOLATE_SHIFT T + NICS T + NICS_FILE_NAME ./nics_no + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL + &COORD + O 0.000000 0.000000 0.542338 + N 0.000000 0.000000 -0.619815 + &END COORD &KIND N BASIS_SET 3-21G* POTENTIAL ALL @@ -57,9 +62,5 @@ BASIS_SET 3-21G* POTENTIAL ALL &END KIND - &COORD - O 0.000000 0.000000 0.542338 - N 0.000000 0.000000 -0.619815 - &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-nmr-4/c2h2_list-1.inp b/tests/QS/regtest-nmr-4/c2h2_list-1.inp index a1208e2a9b..85bc4ac057 100644 --- a/tests/QS/regtest-nmr-4/c2h2_list-1.inp +++ b/tests/QS/regtest-nmr-4/c2h2_list-1.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT c2h2_list-1 PRINT_LEVEL LOW + PROJECT c2h2_list-1 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS @@ -24,27 +25,33 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - MAX_ITER 10 - &END - PRECONDITIONER FULL_ALL - MAX_ITER 5 - &CURRENT - GAUGE R_AND_STEP_FUNCTION - &END CURRENT - &NMR - &PRINT - &SHIELDING_TENSOR - ATOMS_LIST 1 4 - &END SHIELDING_TENSOR - &END PRINT - &END - &END - &END + MAX_ITER 5 + PRECONDITIONER FULL_ALL + &CURRENT + GAUGE R_AND_STEP_FUNCTION + &END CURRENT + &LOCALIZE + MAX_ITER 10 + &END LOCALIZE + &NMR + &PRINT + &SHIELDING_TENSOR + ATOMS_LIST 1 4 + &END SHIELDING_TENSOR + &END PRINT + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL + &COORD + C 0.000000 0.000000 -0.602850 + C 0.000000 0.000000 0.602865 + H 0.000000 0.000000 1.669814 + H 0.000000 0.000000 -1.669906 + &END COORD &KIND H BASIS_SET 6-31G* POTENTIAL ALL @@ -53,11 +60,5 @@ BASIS_SET 6-31G* POTENTIAL ALL &END KIND - &COORD - C 0.000000 0.000000 -0.602850 - C 0.000000 0.000000 0.602865 - H 0.000000 0.000000 1.669814 - H 0.000000 0.000000 -1.669906 - &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-nmr-4/ch4-gapw-1.inp b/tests/QS/regtest-nmr-4/ch4-gapw-1.inp index 9435b9afb2..20f85b51c8 100644 --- a/tests/QS/regtest-nmr-4/ch4-gapw-1.inp +++ b/tests/QS/regtest-nmr-4/ch4-gapw-1.inp @@ -1,6 +1,6 @@ &GLOBAL - PROJECT ch4-gapw-1 PRINT_LEVEL LOW + PROJECT ch4-gapw-1 RUN_TYPE LINEAR_RESPONSE &END GLOBAL @@ -26,31 +26,31 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - &END - MAX_ITER 10 - PRECONDITIONER FULL_ALL - &CURRENT - GAUGE R_AND_STEP_FUNCTION - &END CURRENT - &NMR - &PRINT - &CHI_TENSOR - &END CHI_TENSOR - &END PRINT - &END - &END - &END + MAX_ITER 10 + PRECONDITIONER FULL_ALL + &CURRENT + GAUGE R_AND_STEP_FUNCTION + &END CURRENT + &LOCALIZE + &END LOCALIZE + &NMR + &PRINT + &CHI_TENSOR + &END CHI_TENSOR + &END PRINT + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD -C -0.000367 0.000000 0.000481 -H 0.638760 -0.000080 0.888272 -H 0.207743 0.893069 -0.597225 -H 0.207729 -0.892972 -0.597375 -H -1.052031 -0.000017 0.303441 + C -0.000367 0.000000 0.000481 + H 0.638760 -0.000080 0.888272 + H 0.207743 0.893069 -0.597225 + H 0.207729 -0.892972 -0.597375 + H -1.052031 -0.000017 0.303441 &END COORD &KIND H BASIS_SET 3-21G* diff --git a/tests/QS/regtest-nmr-4/ch4-gapw-restart-1.inp b/tests/QS/regtest-nmr-4/ch4-gapw-restart-1.inp index aa5e8fa838..b2272af0ca 100644 --- a/tests/QS/regtest-nmr-4/ch4-gapw-restart-1.inp +++ b/tests/QS/regtest-nmr-4/ch4-gapw-restart-1.inp @@ -1,8 +1,7 @@ #CPQA DEPENDS ch4-gapw-1.inp - &GLOBAL - PROJECT ch4-gapw-restart-1 PRINT_LEVEL LOW + PROJECT ch4-gapw-restart-1 RUN_TYPE LINEAR_RESPONSE &END GLOBAL @@ -28,29 +27,29 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - &END - MAX_ITER 10 - PRECONDITIONER FULL_ALL - RESTART T - RESTART_FILE_NAME ch4-gapw-1-RESTART.lr - &CURRENT - GAUGE R_AND_STEP_FUNCTION - &END CURRENT - &NMR - &END - &END - &END + MAX_ITER 10 + PRECONDITIONER FULL_ALL + RESTART T + RESTART_FILE_NAME ch4-gapw-1-RESTART.lr + &CURRENT + GAUGE R_AND_STEP_FUNCTION + &END CURRENT + &LOCALIZE + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD -C -0.000367 0.000000 0.000481 -H 0.638760 -0.000080 0.888272 -H 0.207743 0.893069 -0.597225 -H 0.207729 -0.892972 -0.597375 -H -1.052031 -0.000017 0.303441 + C -0.000367 0.000000 0.000481 + H 0.638760 -0.000080 0.888272 + H 0.207743 0.893069 -0.597225 + H 0.207729 -0.892972 -0.597375 + H -1.052031 -0.000017 0.303441 &END COORD &KIND H BASIS_SET 3-21G* diff --git a/tests/QS/regtest-nmr-4/h2o-gapw-1.inp b/tests/QS/regtest-nmr-4/h2o-gapw-1.inp index 3f8cbd82ea..715a49fa34 100644 --- a/tests/QS/regtest-nmr-4/h2o-gapw-1.inp +++ b/tests/QS/regtest-nmr-4/h2o-gapw-1.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT h2o-gapw-1 PRINT_LEVEL LOW + PROJECT h2o-gapw-1 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS @@ -25,29 +26,29 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - &END - MAX_ITER 10 - PRECONDITIONER FULL_ALL - &CURRENT - GAUGE R_AND_STEP_FUNCTION - &END CURRENT - &NMR - &PRINT - &CHI_TENSOR - &END CHI_TENSOR - &END PRINT - &END - &END - &END + MAX_ITER 10 + PRECONDITIONER FULL_ALL + &CURRENT + GAUGE R_AND_STEP_FUNCTION + &END CURRENT + &LOCALIZE + &END LOCALIZE + &NMR + &PRINT + &CHI_TENSOR + &END CHI_TENSOR + &END PRINT + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD -H 0.768381 -0.476437 -0.000000 -H -0.768381 -0.476411 -0.000000 -O 0.000000 0.119106 -0.000000 + H 0.768381 -0.476437 -0.000000 + H -0.768381 -0.476411 -0.000000 + O 0.000000 0.119106 -0.000000 &END COORD &KIND H BASIS_SET 6-31G** diff --git a/tests/QS/regtest-nmr-4/h2o-no2-selected-states-1.inp b/tests/QS/regtest-nmr-4/h2o-no2-selected-states-1.inp index e0ab598ea5..5ca091f7ab 100644 --- a/tests/QS/regtest-nmr-4/h2o-no2-selected-states-1.inp +++ b/tests/QS/regtest-nmr-4/h2o-no2-selected-states-1.inp @@ -1,14 +1,15 @@ &GLOBAL - PROJECT h2o-no2-selected-states-1 PRINT_LEVEL LOW + PROJECT h2o-no2-selected-states-1 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT - UKS T - MULTIPLICITY 2 BASIS_SET_FILE_NAME EMSL_BASIS_SETS + MULTIPLICITY 2 POTENTIAL_FILE_NAME POTENTIAL + UKS T &MGRID CUTOFF 80 &END MGRID @@ -28,34 +29,34 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - MAX_ITER 5 - METHOD CRAZY - &END - MAX_ITER 10 - PRECONDITIONER FULL_SINGLE_INVERSE - EPS 1E-4 - &CURRENT - SELECTED_STATES_ON_ATOM_LIST 4 5 6 - SELECTED_STATES_ATOM_RADIUS 1.0 - GAUGE ATOM - ORBITAL_CENTER ATOM - &END CURRENT - &NMR - &END - &END - &END + EPS 1E-4 + MAX_ITER 10 + PRECONDITIONER FULL_SINGLE_INVERSE + &CURRENT + GAUGE ATOM + ORBITAL_CENTER ATOM + SELECTED_STATES_ATOM_RADIUS 1.0 + SELECTED_STATES_ON_ATOM_LIST 4 5 6 + &END CURRENT + &LOCALIZE + MAX_ITER 5 + METHOD CRAZY + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 0.000000 0.947000 - H 0.895670 0.000000 -0.316663 - N -1.131365 0.000000 -1.400005 - O -2.316811 0.000000 -1.157482 - O -0.645245 0.000000 -2.508060 + O 0.000000 0.000000 0.000000 + H 0.000000 0.000000 0.947000 + H 0.895670 0.000000 -0.316663 + N -1.131365 0.000000 -1.400005 + O -2.316811 0.000000 -1.157482 + O -0.645245 0.000000 -2.508060 &END COORD &KIND H BASIS_SET 3-21G* diff --git a/tests/QS/regtest-nmr-4/h2o-no2-selected-states-2.inp b/tests/QS/regtest-nmr-4/h2o-no2-selected-states-2.inp index 9c0312222d..ebbca60961 100644 --- a/tests/QS/regtest-nmr-4/h2o-no2-selected-states-2.inp +++ b/tests/QS/regtest-nmr-4/h2o-no2-selected-states-2.inp @@ -1,14 +1,15 @@ &GLOBAL - PROJECT h2o-no2-selected-states-2 PRINT_LEVEL LOW + PROJECT h2o-no2-selected-states-2 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT - UKS T - MULTIPLICITY 2 BASIS_SET_FILE_NAME EMSL_BASIS_SETS + MULTIPLICITY 2 POTENTIAL_FILE_NAME POTENTIAL + UKS T &MGRID CUTOFF 80 &END MGRID @@ -28,35 +29,35 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - MAX_ITER 5 - METHOD CRAZY - &END - MAX_ITER 10 - PRECONDITIONER FULL_S_INVERSE - EPS 1E-4 - &CURRENT - SELECTED_STATES_ON_ATOM_LIST 4 5 6 - SELECTED_STATES_ATOM_RADIUS 1.0 - GAUGE ATOM - ORBITAL_CENTER BOX - NBOX 5 5 5 - &END CURRENT - &NMR - &END - &END - &END + EPS 1E-4 + MAX_ITER 10 + PRECONDITIONER FULL_S_INVERSE + &CURRENT + GAUGE ATOM + NBOX 5 5 5 + ORBITAL_CENTER BOX + SELECTED_STATES_ATOM_RADIUS 1.0 + SELECTED_STATES_ON_ATOM_LIST 4 5 6 + &END CURRENT + &LOCALIZE + MAX_ITER 5 + METHOD CRAZY + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 0.000000 0.947000 - H 0.895670 0.000000 -0.316663 - N -1.131365 0.000000 -1.400005 - O -2.316811 0.000000 -1.157482 - O -0.645245 0.000000 -2.508060 + O 0.000000 0.000000 0.000000 + H 0.000000 0.000000 0.947000 + H 0.895670 0.000000 -0.316663 + N -1.131365 0.000000 -1.400005 + O -2.316811 0.000000 -1.157482 + O -0.645245 0.000000 -2.508060 &END COORD &KIND H BASIS_SET 3-21G* diff --git a/tests/QS/regtest-nmr-4/he-gapw-1.inp b/tests/QS/regtest-nmr-4/he-gapw-1.inp index 956b403ed5..167020a90d 100644 --- a/tests/QS/regtest-nmr-4/he-gapw-1.inp +++ b/tests/QS/regtest-nmr-4/he-gapw-1.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT he-gapw-1 PRINT_LEVEL LOW + PROJECT he-gapw-1 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS @@ -25,27 +26,27 @@ &END DFT &PROPERTIES &LINRES - MAX_ITER 10 - &LOCALIZE - &END - PRECONDITIONER FULL_ALL - &CURRENT - GAUGE R_AND_STEP_FUNCTION - &END CURRENT - &NMR - &PRINT - &CHI_TENSOR - &END CHI_TENSOR - &END PRINT - &END - &END - &END + MAX_ITER 10 + PRECONDITIONER FULL_ALL + &CURRENT + GAUGE R_AND_STEP_FUNCTION + &END CURRENT + &LOCALIZE + &END LOCALIZE + &NMR + &PRINT + &CHI_TENSOR + &END CHI_TENSOR + &END PRINT + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - HE 0.000000 0.000000 0.000000 + HE 0.000000 0.000000 0.000000 &END COORD &KIND HE BASIS_SET 6-31G** diff --git a/tests/QS/regtest-nmr-4/he-gapw-no-soft-1.inp b/tests/QS/regtest-nmr-4/he-gapw-no-soft-1.inp index d258b05237..d9ab450d73 100644 --- a/tests/QS/regtest-nmr-4/he-gapw-no-soft-1.inp +++ b/tests/QS/regtest-nmr-4/he-gapw-no-soft-1.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT he-gapw-no-soft-1 PRINT_LEVEL LOW + PROJECT he-gapw-no-soft-1 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS @@ -25,31 +26,31 @@ &END DFT &PROPERTIES &LINRES - MAX_ITER 10 - &LOCALIZE - &END - PRECONDITIONER FULL_ALL - &CURRENT - GAUGE R_AND_STEP_FUNCTION - &END CURRENT - &NMR - &PRINT - &CHI_TENSOR - &END CHI_TENSOR - &END PRINT - &END - &END - &END + MAX_ITER 10 + PRECONDITIONER FULL_ALL + &CURRENT + GAUGE R_AND_STEP_FUNCTION + &END CURRENT + &LOCALIZE + &END LOCALIZE + &NMR + &PRINT + &CHI_TENSOR + &END CHI_TENSOR + &END PRINT + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - HE 0.000000 0.000000 0.000000 + HE 0.000000 0.000000 0.000000 &END COORD &KIND HE - HARD_EXP_RADIUS 8.0 BASIS_SET 6-31G** + HARD_EXP_RADIUS 8.0 POTENTIAL ALL &END KIND &END SUBSYS diff --git a/tests/QS/regtest-nmr-4/no_list-1.inp b/tests/QS/regtest-nmr-4/no_list-1.inp index b52189a894..28704b4b08 100644 --- a/tests/QS/regtest-nmr-4/no_list-1.inp +++ b/tests/QS/regtest-nmr-4/no_list-1.inp @@ -1,13 +1,14 @@ &GLOBAL - PROJECT no_list-1 PRINT_LEVEL LOW + PROJECT no_list-1 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT + BASIS_SET_FILE_NAME EMSL_BASIS_SETS LSD T MULTIPLICITY 2 - BASIS_SET_FILE_NAME EMSL_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 @@ -25,28 +26,32 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - MAX_ITER 5 - METHOD CRAZY - &END - PRECONDITIONER FULL_ALL - MAX_ITER 5 - &CURRENT - GAUGE R_AND_STEP_FUNCTION - &END CURRENT - &NMR - &PRINT - &SHIELDING_TENSOR - ATOMS_LIST 2 - &END SHIELDING_TENSOR - &END PRINT - &END - &END - &END + MAX_ITER 5 + PRECONDITIONER FULL_ALL + &CURRENT + GAUGE R_AND_STEP_FUNCTION + &END CURRENT + &LOCALIZE + MAX_ITER 5 + METHOD CRAZY + &END LOCALIZE + &NMR + &PRINT + &SHIELDING_TENSOR + ATOMS_LIST 2 + &END SHIELDING_TENSOR + &END PRINT + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL + &COORD + O 0.000000 0.000000 0.542338 + N 0.000000 0.000000 -0.619815 + &END COORD &KIND O BASIS_SET 3-21G* POTENTIAL ALL @@ -55,9 +60,5 @@ BASIS_SET 3-21G* POTENTIAL ALL &END KIND - &COORD - O 0.000000 0.000000 0.542338 - N 0.000000 0.000000 -0.619815 - &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-nmr-4/o2-gapw-uks-1.inp b/tests/QS/regtest-nmr-4/o2-gapw-uks-1.inp index 3fe9cf2dda..d0dcce31d9 100644 --- a/tests/QS/regtest-nmr-4/o2-gapw-uks-1.inp +++ b/tests/QS/regtest-nmr-4/o2-gapw-uks-1.inp @@ -1,21 +1,21 @@ &GLOBAL - PROJECT o2-gapw-uks-1 PRINT_LEVEL LOW + PROJECT o2-gapw-uks-1 RUN_TYPE LINEAR_RESPONSE &END GLOBAL &FORCE_EVAL &DFT - UNRESTRICTED_KOHN_SHAM T - MULTIPLICITY 3 BASIS_SET_FILE_NAME EMSL_BASIS_SETS + MULTIPLICITY 3 POTENTIAL_FILE_NAME POTENTIAL - &QS - METHOD GAPW - &END QS + UNRESTRICTED_KOHN_SHAM T &MGRID CUTOFF 150 &END MGRID + &QS + METHOD GAPW + &END QS &SCF IGNORE_CONVERGENCE_FAILURE MAX_SCF 5 @@ -28,29 +28,29 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - MAX_ITER 10 - &END - PRECONDITIONER FULL_ALL - MAX_ITER 10 - &CURRENT - GAUGE R_AND_STEP_FUNCTION - &END CURRENT - &NMR - &PRINT - &CHI_TENSOR - &END CHI_TENSOR - &END PRINT - &END - &END - &END + MAX_ITER 10 + PRECONDITIONER FULL_ALL + &CURRENT + GAUGE R_AND_STEP_FUNCTION + &END CURRENT + &LOCALIZE + MAX_ITER 10 + &END LOCALIZE + &NMR + &PRINT + &CHI_TENSOR + &END CHI_TENSOR + &END PRINT + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 0.615571 - O 0.000000 0.000000 -0.615571 + O 0.000000 0.000000 0.615571 + O 0.000000 0.000000 -0.615571 &END COORD &KIND O BASIS_SET 6-31G** diff --git a/tests/QS/regtest-nmr-4/o2-gapw-uks-restart-1.inp b/tests/QS/regtest-nmr-4/o2-gapw-uks-restart-1.inp index 843ab8130b..ed67e7fc22 100644 --- a/tests/QS/regtest-nmr-4/o2-gapw-uks-restart-1.inp +++ b/tests/QS/regtest-nmr-4/o2-gapw-uks-restart-1.inp @@ -1,23 +1,22 @@ #CPQA DEPENDS o2-gapw-uks-1.inp - &GLOBAL - PROJECT o2-gapw-uks-restart-1 PRINT_LEVEL LOW + PROJECT o2-gapw-uks-restart-1 RUN_TYPE LINEAR_RESPONSE &END GLOBAL &FORCE_EVAL &DFT - UNRESTRICTED_KOHN_SHAM T - MULTIPLICITY 3 BASIS_SET_FILE_NAME EMSL_BASIS_SETS + MULTIPLICITY 3 POTENTIAL_FILE_NAME POTENTIAL - &QS - METHOD GAPW - &END QS + UNRESTRICTED_KOHN_SHAM T &MGRID CUTOFF 150 &END MGRID + &QS + METHOD GAPW + &END QS &SCF IGNORE_CONVERGENCE_FAILURE MAX_SCF 5 @@ -30,27 +29,27 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - MAX_ITER 10 - &END - PRECONDITIONER FULL_ALL - MAX_ITER 10 - RESTART T - RESTART_FILE_NAME o2-gapw-uks-1-RESTART.lr - &CURRENT - GAUGE R_AND_STEP_FUNCTION - &END CURRENT - &NMR - &END - &END - &END + MAX_ITER 10 + PRECONDITIONER FULL_ALL + RESTART T + RESTART_FILE_NAME o2-gapw-uks-1-RESTART.lr + &CURRENT + GAUGE R_AND_STEP_FUNCTION + &END CURRENT + &LOCALIZE + MAX_ITER 10 + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 0.615571 - O 0.000000 0.000000 -0.615571 + O 0.000000 0.000000 0.615571 + O 0.000000 0.000000 -0.615571 &END COORD &KIND O BASIS_SET 6-31G** diff --git a/tests/QS/regtest-nmr-4/w2_3-selected-states-1.inp b/tests/QS/regtest-nmr-4/w2_3-selected-states-1.inp index 4594ed9733..536930ae6f 100644 --- a/tests/QS/regtest-nmr-4/w2_3-selected-states-1.inp +++ b/tests/QS/regtest-nmr-4/w2_3-selected-states-1.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT w2_3-selected-states-1 PRINT_LEVEL LOW + PROJECT w2_3-selected-states-1 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS @@ -26,33 +27,33 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - MAX_ITER 5 - &END - MAX_ITER 10 - PRECONDITIONER FULL_KINETIC - EPS 1E-4 - &CURRENT - SELECTED_STATES_ON_ATOM_LIST 4 5 6 - SELECTED_STATES_ATOM_RADIUS 1.0 - GAUGE ATOM - ORBITAL_CENTER WANNIER - &END CURRENT - &NMR - &END - &END - &END + EPS 1E-4 + MAX_ITER 10 + PRECONDITIONER FULL_KINETIC + &CURRENT + GAUGE ATOM + ORBITAL_CENTER WANNIER + SELECTED_STATES_ATOM_RADIUS 1.0 + SELECTED_STATES_ON_ATOM_LIST 4 5 6 + &END CURRENT + &LOCALIZE + MAX_ITER 5 + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 0.000000 0.950000 - H 0.895669 0.000000 -0.316667 - O -1.885618 0.000000 -2.333333 - H -2.084656 -0.895669 -2.579630 - H -2.350039 0.597112 -2.908025 + O 0.000000 0.000000 0.000000 + H 0.000000 0.000000 0.950000 + H 0.895669 0.000000 -0.316667 + O -1.885618 0.000000 -2.333333 + H -2.084656 -0.895669 -2.579630 + H -2.350039 0.597112 -2.908025 &END COORD &KIND H BASIS_SET 3-21G* diff --git a/tests/QS/regtest-nmr-4/w2_3-selected-states-2.inp b/tests/QS/regtest-nmr-4/w2_3-selected-states-2.inp index 03e4846227..4bd1a28392 100644 --- a/tests/QS/regtest-nmr-4/w2_3-selected-states-2.inp +++ b/tests/QS/regtest-nmr-4/w2_3-selected-states-2.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT w2_3-selected-states-2 PRINT_LEVEL LOW + PROJECT w2_3-selected-states-2 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS @@ -26,33 +27,33 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - MAX_ITER 5 - &END - MAX_ITER 10 - PRECONDITIONER FULL_S_INVERSE - EPS 1E-4 - &CURRENT - SELECTED_STATES_ON_ATOM_LIST 4 5 6 - SELECTED_STATES_ATOM_RADIUS 1.0 - GAUGE ATOM - ORBITAL_CENTER COMMON - &END CURRENT - &NMR - &END - &END - &END + EPS 1E-4 + MAX_ITER 10 + PRECONDITIONER FULL_S_INVERSE + &CURRENT + GAUGE ATOM + ORBITAL_CENTER COMMON + SELECTED_STATES_ATOM_RADIUS 1.0 + SELECTED_STATES_ON_ATOM_LIST 4 5 6 + &END CURRENT + &LOCALIZE + MAX_ITER 5 + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 0.000000 0.950000 - H 0.895669 0.000000 -0.316667 - O -1.885618 0.000000 -2.333333 - H -2.084656 -0.895669 -2.579630 - H -2.350039 0.597112 -2.908025 + O 0.000000 0.000000 0.000000 + H 0.000000 0.000000 0.950000 + H 0.895669 0.000000 -0.316667 + O -1.885618 0.000000 -2.333333 + H -2.084656 -0.895669 -2.579630 + H -2.350039 0.597112 -2.908025 &END COORD &KIND H BASIS_SET 3-21G* diff --git a/tests/QS/regtest-nmr-5/h2o-gapw-1.inp b/tests/QS/regtest-nmr-5/h2o-gapw-1.inp index 3f8cbd82ea..715a49fa34 100644 --- a/tests/QS/regtest-nmr-5/h2o-gapw-1.inp +++ b/tests/QS/regtest-nmr-5/h2o-gapw-1.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT h2o-gapw-1 PRINT_LEVEL LOW + PROJECT h2o-gapw-1 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS @@ -25,29 +26,29 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - &END - MAX_ITER 10 - PRECONDITIONER FULL_ALL - &CURRENT - GAUGE R_AND_STEP_FUNCTION - &END CURRENT - &NMR - &PRINT - &CHI_TENSOR - &END CHI_TENSOR - &END PRINT - &END - &END - &END + MAX_ITER 10 + PRECONDITIONER FULL_ALL + &CURRENT + GAUGE R_AND_STEP_FUNCTION + &END CURRENT + &LOCALIZE + &END LOCALIZE + &NMR + &PRINT + &CHI_TENSOR + &END CHI_TENSOR + &END PRINT + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD -H 0.768381 -0.476437 -0.000000 -H -0.768381 -0.476411 -0.000000 -O 0.000000 0.119106 -0.000000 + H 0.768381 -0.476437 -0.000000 + H -0.768381 -0.476411 -0.000000 + O 0.000000 0.119106 -0.000000 &END COORD &KIND H BASIS_SET 6-31G** diff --git a/tests/QS/regtest-nmr-5/h2o-gapw-3.inp b/tests/QS/regtest-nmr-5/h2o-gapw-3.inp index 81117e51cc..0d45d6000d 100644 --- a/tests/QS/regtest-nmr-5/h2o-gapw-3.inp +++ b/tests/QS/regtest-nmr-5/h2o-gapw-3.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT h2o-gapw-3 PRINT_LEVEL LOW + PROJECT h2o-gapw-3 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS @@ -25,29 +26,29 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - &END - MAX_ITER 10 - PRECONDITIONER FULL_ALL - &CURRENT - GAUGE R - &END CURRENT - &NMR - &PRINT - &CHI_TENSOR - &END CHI_TENSOR - &END PRINT - &END - &END - &END + MAX_ITER 10 + PRECONDITIONER FULL_ALL + &CURRENT + GAUGE R + &END CURRENT + &LOCALIZE + &END LOCALIZE + &NMR + &PRINT + &CHI_TENSOR + &END CHI_TENSOR + &END PRINT + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD -H 0.768381 -0.476437 -0.000000 -H -0.768381 -0.476411 -0.000000 -O 0.000000 0.119106 -0.000000 + H 0.768381 -0.476437 -0.000000 + H -0.768381 -0.476411 -0.000000 + O 0.000000 0.119106 -0.000000 &END COORD &KIND H BASIS_SET 6-31G** diff --git a/tests/QS/regtest-nmr-5/h2o-gapw-4.inp b/tests/QS/regtest-nmr-5/h2o-gapw-4.inp index 6fa61d0d42..eb9371bae0 100644 --- a/tests/QS/regtest-nmr-5/h2o-gapw-4.inp +++ b/tests/QS/regtest-nmr-5/h2o-gapw-4.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT h2o-gapw-4 PRINT_LEVEL LOW + PROJECT h2o-gapw-4 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS @@ -25,27 +26,27 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - &END - MAX_ITER 4 - PRECONDITIONER FULL_ALL - &CURRENT - GAUGE ATOM - GAUGE_ATOM_RADIUS 0.5 - &END CURRENT - &NMR - SHIFT_GAPW_RADIUS 0.5 - &END - &END - &END + MAX_ITER 4 + PRECONDITIONER FULL_ALL + &CURRENT + GAUGE ATOM + GAUGE_ATOM_RADIUS 0.5 + &END CURRENT + &LOCALIZE + &END LOCALIZE + &NMR + SHIFT_GAPW_RADIUS 0.5 + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL &COORD -H 0.768381 -0.476437 -0.000000 -H -0.768381 -0.476411 -0.000000 -O 0.000000 0.119106 -0.000000 + H 0.768381 -0.476437 -0.000000 + H -0.768381 -0.476411 -0.000000 + O 0.000000 0.119106 -0.000000 &END COORD &KIND H BASIS_SET 3-21G* diff --git a/tests/QS/regtest-nmr-5/o2-gapw-uks-1.inp b/tests/QS/regtest-nmr-5/o2-gapw-uks-1.inp index 73955f9511..d0dcce31d9 100644 --- a/tests/QS/regtest-nmr-5/o2-gapw-uks-1.inp +++ b/tests/QS/regtest-nmr-5/o2-gapw-uks-1.inp @@ -1,20 +1,21 @@ &GLOBAL - PROJECT o2-gapw-uks-1 PRINT_LEVEL LOW + PROJECT o2-gapw-uks-1 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT - UNRESTRICTED_KOHN_SHAM T - MULTIPLICITY 3 BASIS_SET_FILE_NAME EMSL_BASIS_SETS + MULTIPLICITY 3 POTENTIAL_FILE_NAME POTENTIAL - &QS - METHOD GAPW - &END QS + UNRESTRICTED_KOHN_SHAM T &MGRID CUTOFF 150 &END MGRID + &QS + METHOD GAPW + &END QS &SCF IGNORE_CONVERGENCE_FAILURE MAX_SCF 5 @@ -27,29 +28,29 @@ &END DFT &PROPERTIES &LINRES - PRECONDITIONER FULL_ALL - MAX_ITER 10 - &CURRENT - GAUGE R_AND_STEP_FUNCTION - &END CURRENT - &NMR - &PRINT - &CHI_TENSOR - &END CHI_TENSOR - &END PRINT - &END - &LOCALIZE - MAX_ITER 10 - &END LOCALIZE - &END - &END + MAX_ITER 10 + PRECONDITIONER FULL_ALL + &CURRENT + GAUGE R_AND_STEP_FUNCTION + &END CURRENT + &LOCALIZE + MAX_ITER 10 + &END LOCALIZE + &NMR + &PRINT + &CHI_TENSOR + &END CHI_TENSOR + &END PRINT + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 0.615571 - O 0.000000 0.000000 -0.615571 + O 0.000000 0.000000 0.615571 + O 0.000000 0.000000 -0.615571 &END COORD &KIND O BASIS_SET 6-31G** diff --git a/tests/QS/regtest-nmr-5/o2-gapw-uks-3.inp b/tests/QS/regtest-nmr-5/o2-gapw-uks-3.inp index 4bbfff73b8..ef0d75a441 100644 --- a/tests/QS/regtest-nmr-5/o2-gapw-uks-3.inp +++ b/tests/QS/regtest-nmr-5/o2-gapw-uks-3.inp @@ -1,20 +1,21 @@ &GLOBAL - PROJECT o2-gapw-uks-3 PRINT_LEVEL LOW + PROJECT o2-gapw-uks-3 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT - UNRESTRICTED_KOHN_SHAM T - MULTIPLICITY 3 BASIS_SET_FILE_NAME EMSL_BASIS_SETS + MULTIPLICITY 3 POTENTIAL_FILE_NAME POTENTIAL - &QS - METHOD GAPW - &END QS + UNRESTRICTED_KOHN_SHAM T &MGRID CUTOFF 150 &END MGRID + &QS + METHOD GAPW + &END QS &SCF IGNORE_CONVERGENCE_FAILURE MAX_SCF 5 @@ -27,29 +28,29 @@ &END DFT &PROPERTIES &LINRES - PRECONDITIONER FULL_ALL - MAX_ITER 10 - &CURRENT - GAUGE R - &END CURRENT - &NMR - &PRINT - &CHI_TENSOR - &END CHI_TENSOR - &END PRINT - &END - &LOCALIZE - MAX_ITER 10 - &END LOCALIZE - &END - &END + MAX_ITER 10 + PRECONDITIONER FULL_ALL + &CURRENT + GAUGE R + &END CURRENT + &LOCALIZE + MAX_ITER 10 + &END LOCALIZE + &NMR + &PRINT + &CHI_TENSOR + &END CHI_TENSOR + &END PRINT + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 0.615571 - O 0.000000 0.000000 -0.615571 + O 0.000000 0.000000 0.615571 + O 0.000000 0.000000 -0.615571 &END COORD &KIND O BASIS_SET 6-31G** diff --git a/tests/QS/regtest-nmr-5/o2-gapw-uks-4.inp b/tests/QS/regtest-nmr-5/o2-gapw-uks-4.inp index e3963057d1..581699a298 100644 --- a/tests/QS/regtest-nmr-5/o2-gapw-uks-4.inp +++ b/tests/QS/regtest-nmr-5/o2-gapw-uks-4.inp @@ -1,20 +1,21 @@ &GLOBAL - PROJECT o2-gapw-uks-4 PRINT_LEVEL LOW + PROJECT o2-gapw-uks-4 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT - UNRESTRICTED_KOHN_SHAM T - MULTIPLICITY 3 BASIS_SET_FILE_NAME EMSL_BASIS_SETS + MULTIPLICITY 3 POTENTIAL_FILE_NAME POTENTIAL - &QS - METHOD GAPW - &END QS + UNRESTRICTED_KOHN_SHAM T &MGRID CUTOFF 70 &END MGRID + &QS + METHOD GAPW + &END QS &SCF IGNORE_CONVERGENCE_FAILURE MAX_SCF 4 @@ -27,27 +28,27 @@ &END DFT &PROPERTIES &LINRES - PRECONDITIONER FULL_ALL - MAX_ITER 4 - &CURRENT - GAUGE ATOM - GAUGE_ATOM_RADIUS 0.5 - &END CURRENT - &NMR - SHIFT_GAPW_RADIUS 0.5 - &END - &LOCALIZE - MAX_ITER 1 - &END LOCALIZE - &END - &END + MAX_ITER 4 + PRECONDITIONER FULL_ALL + &CURRENT + GAUGE ATOM + GAUGE_ATOM_RADIUS 0.5 + &END CURRENT + &LOCALIZE + MAX_ITER 1 + &END LOCALIZE + &NMR + SHIFT_GAPW_RADIUS 0.5 + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 0.615571 - O 0.000000 0.000000 -0.615571 + O 0.000000 0.000000 0.615571 + O 0.000000 0.000000 -0.615571 &END COORD &KIND O BASIS_SET 3-21G* diff --git a/tests/QS/regtest-nmr-6/ch3m-gapw-1.inp b/tests/QS/regtest-nmr-6/ch3m-gapw-1.inp index 5ca0041882..38e30702fb 100644 --- a/tests/QS/regtest-nmr-6/ch3m-gapw-1.inp +++ b/tests/QS/regtest-nmr-6/ch3m-gapw-1.inp @@ -1,16 +1,17 @@ &GLOBAL - PROJECT ch3m-gapw-1 PRINT_LEVEL LOW + PROJECT ch3m-gapw-1 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL CHARGE -1 + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 50 COMMENSURATE T + CUTOFF 50 &END MGRID &QS METHOD GAPW @@ -27,28 +28,28 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - MAX_ITER 1 - &END - MAX_ITER 5 - PRECONDITIONER FULL_ALL - &CURRENT - GAUGE ATOM - ORBITAL_CENTER COMMON - &END CURRENT - &NMR - &END - &END - &END + MAX_ITER 5 + PRECONDITIONER FULL_ALL + &CURRENT + GAUGE ATOM + ORBITAL_CENTER COMMON + &END CURRENT + &LOCALIZE + MAX_ITER 1 + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL &COORD -C -0.000367 0.000000 0.000481 -H 0.638760 -0.000080 0.888272 -H 0.207743 0.893069 -0.597225 -H 0.207729 -0.892972 -0.597375 + C -0.000367 0.000000 0.000481 + H 0.638760 -0.000080 0.888272 + H 0.207743 0.893069 -0.597225 + H 0.207729 -0.892972 -0.597375 &END COORD &KIND H BASIS_SET 3-21g* diff --git a/tests/QS/regtest-nmr-6/ch3p-gapw-1.inp b/tests/QS/regtest-nmr-6/ch3p-gapw-1.inp index 2bf3e98dc2..f0605fd8a9 100644 --- a/tests/QS/regtest-nmr-6/ch3p-gapw-1.inp +++ b/tests/QS/regtest-nmr-6/ch3p-gapw-1.inp @@ -1,16 +1,17 @@ &GLOBAL - PROJECT ch3p-gapw-1 PRINT_LEVEL LOW + PROJECT ch3p-gapw-1 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL CHARGE 1 + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 50 COMMENSURATE T + CUTOFF 50 &END MGRID &QS METHOD GAPW @@ -27,28 +28,28 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - MAX_ITER 1 - &END - MAX_ITER 5 - PRECONDITIONER FULL_ALL - &CURRENT - GAUGE ATOM - ORBITAL_CENTER COMMON - &END CURRENT - &NMR - &END - &END - &END + MAX_ITER 5 + PRECONDITIONER FULL_ALL + &CURRENT + GAUGE ATOM + ORBITAL_CENTER COMMON + &END CURRENT + &LOCALIZE + MAX_ITER 1 + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL &COORD -C -0.000367 0.000000 0.000481 -H 0.638760 -0.000080 0.888272 -H 0.207743 0.893069 -0.597225 -H 0.207729 -0.892972 -0.597375 + C -0.000367 0.000000 0.000481 + H 0.638760 -0.000080 0.888272 + H 0.207743 0.893069 -0.597225 + H 0.207729 -0.892972 -0.597375 &END COORD &KIND H BASIS_SET 3-21g* diff --git a/tests/QS/regtest-nmr-6/ch4-gapw-1-distributed.inp b/tests/QS/regtest-nmr-6/ch4-gapw-1-distributed.inp index 63a6055684..98da603249 100644 --- a/tests/QS/regtest-nmr-6/ch4-gapw-1-distributed.inp +++ b/tests/QS/regtest-nmr-6/ch4-gapw-1-distributed.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT ch4-gapw-1-distributed PRINT_LEVEL LOW + PROJECT ch4-gapw-1-distributed RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS @@ -28,31 +29,31 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - &END - MAX_ITER 10 - PRECONDITIONER FULL_ALL - &CURRENT - GAUGE R_AND_STEP_FUNCTION - &END CURRENT - &NMR - &PRINT - &CHI_TENSOR - &END CHI_TENSOR - &END PRINT - &END - &END - &END + MAX_ITER 10 + PRECONDITIONER FULL_ALL + &CURRENT + GAUGE R_AND_STEP_FUNCTION + &END CURRENT + &LOCALIZE + &END LOCALIZE + &NMR + &PRINT + &CHI_TENSOR + &END CHI_TENSOR + &END PRINT + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD -C -0.000367 0.000000 0.000481 -H 0.638760 -0.000080 0.888272 -H 0.207743 0.893069 -0.597225 -H 0.207729 -0.892972 -0.597375 -H -1.052031 -0.000017 0.303441 + C -0.000367 0.000000 0.000481 + H 0.638760 -0.000080 0.888272 + H 0.207743 0.893069 -0.597225 + H 0.207729 -0.892972 -0.597375 + H -1.052031 -0.000017 0.303441 &END COORD &KIND H BASIS_SET 3-21G* diff --git a/tests/QS/regtest-nmr-6/ch4-gapw-1-replicated.inp b/tests/QS/regtest-nmr-6/ch4-gapw-1-replicated.inp index a678c7a782..abbdb6a6af 100644 --- a/tests/QS/regtest-nmr-6/ch4-gapw-1-replicated.inp +++ b/tests/QS/regtest-nmr-6/ch4-gapw-1-replicated.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT ch4-gapw-1-replicated PRINT_LEVEL LOW + PROJECT ch4-gapw-1-replicated RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS @@ -28,31 +29,31 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - &END - MAX_ITER 10 - PRECONDITIONER FULL_ALL - &CURRENT - GAUGE R_AND_STEP_FUNCTION - &END CURRENT - &NMR - &PRINT - &CHI_TENSOR - &END CHI_TENSOR - &END PRINT - &END - &END - &END + MAX_ITER 10 + PRECONDITIONER FULL_ALL + &CURRENT + GAUGE R_AND_STEP_FUNCTION + &END CURRENT + &LOCALIZE + &END LOCALIZE + &NMR + &PRINT + &CHI_TENSOR + &END CHI_TENSOR + &END PRINT + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD -C -0.000367 0.000000 0.000481 -H 0.638760 -0.000080 0.888272 -H 0.207743 0.893069 -0.597225 -H 0.207729 -0.892972 -0.597375 -H -1.052031 -0.000017 0.303441 + C -0.000367 0.000000 0.000481 + H 0.638760 -0.000080 0.888272 + H 0.207743 0.893069 -0.597225 + H 0.207729 -0.892972 -0.597375 + H -1.052031 -0.000017 0.303441 &END COORD &KIND H BASIS_SET 3-21G* diff --git a/tests/QS/regtest-nmr-6/ch4-gapw-1.inp b/tests/QS/regtest-nmr-6/ch4-gapw-1.inp index d94a3cf355..abd3e30d78 100644 --- a/tests/QS/regtest-nmr-6/ch4-gapw-1.inp +++ b/tests/QS/regtest-nmr-6/ch4-gapw-1.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT ch4-gapw-1 PRINT_LEVEL MEDIUM + PROJECT ch4-gapw-1 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS @@ -25,29 +26,29 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - MAX_ITER 5 - &END - MAX_ITER 10 - PRECONDITIONER FULL_ALL - &CURRENT - GAUGE R_AND_STEP_FUNCTION - ORBITAL_CENTER WANNIER - &END CURRENT - &NMR - &END - &END - &END + MAX_ITER 10 + PRECONDITIONER FULL_ALL + &CURRENT + GAUGE R_AND_STEP_FUNCTION + ORBITAL_CENTER WANNIER + &END CURRENT + &LOCALIZE + MAX_ITER 5 + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD -C -0.000367 0.000000 0.000481 -H 0.638760 -0.000080 0.888272 -H 0.207743 0.893069 -0.597225 -H 0.207729 -0.892972 -0.597375 -H -1.052031 -0.000017 0.303441 + C -0.000367 0.000000 0.000481 + H 0.638760 -0.000080 0.888272 + H 0.207743 0.893069 -0.597225 + H 0.207729 -0.892972 -0.597375 + H -1.052031 -0.000017 0.303441 &END COORD &KIND H BASIS_SET 3-21G* diff --git a/tests/QS/regtest-nmr-6/ch4-gapw-2.inp b/tests/QS/regtest-nmr-6/ch4-gapw-2.inp index 722b3953d7..3d940c7988 100644 --- a/tests/QS/regtest-nmr-6/ch4-gapw-2.inp +++ b/tests/QS/regtest-nmr-6/ch4-gapw-2.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT ch4-gapw-2 PRINT_LEVEL LOW + PROJECT ch4-gapw-2 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS @@ -25,29 +26,29 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - MAX_ITER 5 - &END - MAX_ITER 10 - PRECONDITIONER FULL_ALL - &CURRENT - GAUGE R_AND_STEP_FUNCTION - ORBITAL_CENTER COMMON - &END CURRENT - &NMR - &END - &END - &END + MAX_ITER 10 + PRECONDITIONER FULL_ALL + &CURRENT + GAUGE R_AND_STEP_FUNCTION + ORBITAL_CENTER COMMON + &END CURRENT + &LOCALIZE + MAX_ITER 5 + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD -C -0.000367 0.000000 0.000481 -H 0.638760 -0.000080 0.888272 -H 0.207743 0.893069 -0.597225 -H 0.207729 -0.892972 -0.597375 -H -1.052031 -0.000017 0.303441 + C -0.000367 0.000000 0.000481 + H 0.638760 -0.000080 0.888272 + H 0.207743 0.893069 -0.597225 + H 0.207729 -0.892972 -0.597375 + H -1.052031 -0.000017 0.303441 &END COORD &KIND H BASIS_SET 3-21G* diff --git a/tests/QS/regtest-nmr-6/ch4-gapw-3.inp b/tests/QS/regtest-nmr-6/ch4-gapw-3.inp index 7059241145..a6f42ae11c 100644 --- a/tests/QS/regtest-nmr-6/ch4-gapw-3.inp +++ b/tests/QS/regtest-nmr-6/ch4-gapw-3.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT ch4-gapw-3 PRINT_LEVEL LOW + PROJECT ch4-gapw-3 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS @@ -25,29 +26,29 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - MAX_ITER 5 - &END - MAX_ITER 10 - PRECONDITIONER FULL_ALL - &CURRENT - GAUGE R_AND_STEP_FUNCTION - ORBITAL_CENTER ATOM - &END CURRENT - &NMR - &END - &END - &END + MAX_ITER 10 + PRECONDITIONER FULL_ALL + &CURRENT + GAUGE R_AND_STEP_FUNCTION + ORBITAL_CENTER ATOM + &END CURRENT + &LOCALIZE + MAX_ITER 5 + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD -C -0.000367 0.000000 0.000481 -H 0.638760 -0.000080 0.888272 -H 0.207743 0.893069 -0.597225 -H 0.207729 -0.892972 -0.597375 -H -1.052031 -0.000017 0.303441 + C -0.000367 0.000000 0.000481 + H 0.638760 -0.000080 0.888272 + H 0.207743 0.893069 -0.597225 + H 0.207729 -0.892972 -0.597375 + H -1.052031 -0.000017 0.303441 &END COORD &KIND H BASIS_SET 3-21G* diff --git a/tests/QS/regtest-nmr-6/ch4-gapw-4.inp b/tests/QS/regtest-nmr-6/ch4-gapw-4.inp index c703162e29..f0eb700f51 100644 --- a/tests/QS/regtest-nmr-6/ch4-gapw-4.inp +++ b/tests/QS/regtest-nmr-6/ch4-gapw-4.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT ch4-gapw-4 PRINT_LEVEL LOW + PROJECT ch4-gapw-4 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS @@ -25,30 +26,30 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - MAX_ITER 5 - &END - MAX_ITER 10 - PRECONDITIONER FULL_ALL - &CURRENT - GAUGE R_AND_STEP_FUNCTION - ORBITAL_CENTER BOX - NBOX 4 4 4 - &END CURRENT - &NMR - &END - &END - &END + MAX_ITER 10 + PRECONDITIONER FULL_ALL + &CURRENT + GAUGE R_AND_STEP_FUNCTION + NBOX 4 4 4 + ORBITAL_CENTER BOX + &END CURRENT + &LOCALIZE + MAX_ITER 5 + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD -C -0.000367 0.000000 0.000481 -H 0.638760 -0.000080 0.888272 -H 0.207743 0.893069 -0.597225 -H 0.207729 -0.892972 -0.597375 -H -1.052031 -0.000017 0.303441 + C -0.000367 0.000000 0.000481 + H 0.638760 -0.000080 0.888272 + H 0.207743 0.893069 -0.597225 + H 0.207729 -0.892972 -0.597375 + H -1.052031 -0.000017 0.303441 &END COORD &KIND H BASIS_SET 3-21G* diff --git a/tests/QS/regtest-nmr-6/ch4-gapw-5.inp b/tests/QS/regtest-nmr-6/ch4-gapw-5.inp index 8129b0e0a7..cf35ddb4f2 100644 --- a/tests/QS/regtest-nmr-6/ch4-gapw-5.inp +++ b/tests/QS/regtest-nmr-6/ch4-gapw-5.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT ch4-gapw-5 PRINT_LEVEL LOW + PROJECT ch4-gapw-5 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS @@ -28,30 +29,30 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - MAX_ITER 5 - &END - MAX_ITER 10 - PRECONDITIONER FULL_ALL - &CURRENT - GAUGE ATOM - ORBITAL_CENTER COMMON - &END CURRENT - &NMR - INTERPOLATE_SHIFT T - &END - &END - &END + MAX_ITER 10 + PRECONDITIONER FULL_ALL + &CURRENT + GAUGE ATOM + ORBITAL_CENTER COMMON + &END CURRENT + &LOCALIZE + MAX_ITER 5 + &END LOCALIZE + &NMR + INTERPOLATE_SHIFT T + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL &COORD -C -0.000367 0.000000 0.000481 -H 0.638760 -0.000080 0.888272 -H 0.207743 0.893069 -0.597225 -H 0.207729 -0.892972 -0.597375 -H -1.052031 -0.000017 0.303441 + C -0.000367 0.000000 0.000481 + H 0.638760 -0.000080 0.888272 + H 0.207743 0.893069 -0.597225 + H 0.207729 -0.892972 -0.597375 + H -1.052031 -0.000017 0.303441 &END COORD &KIND H BASIS_SET 3-21G* diff --git a/tests/QS/regtest-nmr-6/ch4-gapw-gpw-1.inp b/tests/QS/regtest-nmr-6/ch4-gapw-gpw-1.inp index 111c4a904f..6f66faecbf 100644 --- a/tests/QS/regtest-nmr-6/ch4-gapw-gpw-1.inp +++ b/tests/QS/regtest-nmr-6/ch4-gapw-gpw-1.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT ch4-gapw-gpw-1 PRINT_LEVEL LOW + PROJECT ch4-gapw-gpw-1 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME BASIS_SET @@ -25,41 +26,41 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - MAX_ITER 2 - &END - MAX_ITER 2 - PRECONDITIONER FULL_ALL - &CURRENT - ORBITAL_CENTER COMMON - COMMON_CENTER 0.0 0.0 0.0 - &END CURRENT - &NMR - &END - &END - &END + MAX_ITER 2 + PRECONDITIONER FULL_ALL + &CURRENT + COMMON_CENTER 0.0 0.0 0.0 + ORBITAL_CENTER COMMON + &END CURRENT + &LOCALIZE + MAX_ITER 2 + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD -C -0.000367 0.000000 0.000481 -H 0.638760 -0.000080 0.888272 -H 0.207743 0.893069 -0.597225 -H 0.207729 -0.892972 -0.597375 -H -1.052031 -0.000017 0.303441 + C -0.000367 0.000000 0.000481 + H 0.638760 -0.000080 0.888272 + H 0.207743 0.893069 -0.597225 + H 0.207729 -0.892972 -0.597375 + H -1.052031 -0.000017 0.303441 &END COORD &KIND H BASIS_SET 6-31G* + LEBEDEV_GRID 10 POTENTIAL ALL RADIAL_GRID 20 - LEBEDEV_GRID 10 &END KIND &KIND C BASIS_SET SZV-GTH-PADE + LEBEDEV_GRID 10 POTENTIAL GTH-BLYP-q4 RADIAL_GRID 20 - LEBEDEV_GRID 10 &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-nmr-6/h2-gapw-1.inp b/tests/QS/regtest-nmr-6/h2-gapw-1.inp index cdc3048031..8737994565 100644 --- a/tests/QS/regtest-nmr-6/h2-gapw-1.inp +++ b/tests/QS/regtest-nmr-6/h2-gapw-1.inp @@ -1,10 +1,10 @@ - &GLOBAL - PROJECT h2-gapw-1 - PRINT_LEVEL LOW - RUN_TYPE LINEAR_RESPONSE PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL LOW + PROJECT h2-gapw-1 + RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS @@ -26,32 +26,32 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - MAX_ITER 1 - &END - PRECONDITIONER FULL_ALL - MAX_ITER 1 - &CURRENT - ORBITAL_CENTER COMMON - &END CURRENT - &NMR - &END - &END - &END + MAX_ITER 1 + PRECONDITIONER FULL_ALL + &CURRENT + ORBITAL_CENTER COMMON + &END CURRENT + &LOCALIZE + MAX_ITER 1 + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL - &KIND H - LEBEDEV_GRID 10 - RADIAL_GRID 20 - BASIS_SET 3-21G* - POTENTIAL ALL - HARD_EXP_RADIUS 0.8 - &END KIND &COORD - H 0.000000 0.000000 0.373334 - H 0.000000 0.000000 -0.373334 + H 0.000000 0.000000 0.373334 + H 0.000000 0.000000 -0.373334 &END COORD + &KIND H + BASIS_SET 3-21G* + HARD_EXP_RADIUS 0.8 + LEBEDEV_GRID 10 + POTENTIAL ALL + RADIAL_GRID 20 + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-nmr-6/no-gapw-1-distributed.inp b/tests/QS/regtest-nmr-6/no-gapw-1-distributed.inp index b529c8b8c2..f471b53d2f 100644 --- a/tests/QS/regtest-nmr-6/no-gapw-1-distributed.inp +++ b/tests/QS/regtest-nmr-6/no-gapw-1-distributed.inp @@ -1,13 +1,14 @@ &GLOBAL - PROJECT no-gapw-1-distributed PRINT_LEVEL LOW + PROJECT no-gapw-1-distributed RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT + BASIS_SET_FILE_NAME EMSL_BASIS_SETS LSD T MULTIPLICITY 2 - BASIS_SET_FILE_NAME EMSL_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 @@ -28,23 +29,27 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - MAX_ITER 5 - METHOD CRAZY - &END - PRECONDITIONER FULL_ALL - MAX_ITER 5 - &CURRENT - GAUGE R_AND_STEP_FUNCTION - &END CURRENT - &NMR - &END - &END - &END + MAX_ITER 5 + PRECONDITIONER FULL_ALL + &CURRENT + GAUGE R_AND_STEP_FUNCTION + &END CURRENT + &LOCALIZE + MAX_ITER 5 + METHOD CRAZY + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL + &COORD + O 0.000000 0.000000 0.542338 + N 0.000000 0.000000 -0.619815 + &END COORD &KIND O BASIS_SET 3-21G* POTENTIAL ALL @@ -53,9 +58,5 @@ BASIS_SET 3-21G* POTENTIAL ALL &END KIND - &COORD - O 0.000000 0.000000 0.542338 - N 0.000000 0.000000 -0.619815 - &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-nmr-6/no-gapw-1-replicated.inp b/tests/QS/regtest-nmr-6/no-gapw-1-replicated.inp index 766a12acdf..ffa806ef3f 100644 --- a/tests/QS/regtest-nmr-6/no-gapw-1-replicated.inp +++ b/tests/QS/regtest-nmr-6/no-gapw-1-replicated.inp @@ -1,13 +1,14 @@ &GLOBAL - PROJECT no-gapw-1-replicated PRINT_LEVEL LOW + PROJECT no-gapw-1-replicated RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT + BASIS_SET_FILE_NAME EMSL_BASIS_SETS LSD T MULTIPLICITY 2 - BASIS_SET_FILE_NAME EMSL_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 @@ -28,23 +29,27 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - MAX_ITER 5 - METHOD CRAZY - &END - PRECONDITIONER FULL_ALL - MAX_ITER 5 - &CURRENT - GAUGE R_AND_STEP_FUNCTION - &END CURRENT - &NMR - &END - &END - &END + MAX_ITER 5 + PRECONDITIONER FULL_ALL + &CURRENT + GAUGE R_AND_STEP_FUNCTION + &END CURRENT + &LOCALIZE + MAX_ITER 5 + METHOD CRAZY + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL + &COORD + O 0.000000 0.000000 0.542338 + N 0.000000 0.000000 -0.619815 + &END COORD &KIND O BASIS_SET 3-21G* POTENTIAL ALL @@ -53,9 +58,5 @@ BASIS_SET 3-21G* POTENTIAL ALL &END KIND - &COORD - O 0.000000 0.000000 0.542338 - N 0.000000 0.000000 -0.619815 - &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-nmr-6/no-gapw-1.inp b/tests/QS/regtest-nmr-6/no-gapw-1.inp index 7dd8fbae84..aff0d7e68d 100644 --- a/tests/QS/regtest-nmr-6/no-gapw-1.inp +++ b/tests/QS/regtest-nmr-6/no-gapw-1.inp @@ -1,13 +1,14 @@ &GLOBAL + PRINT_LEVEL MEDIUM PROJECT no-gapw-1 - PRINT_LEVEL MEDIUM RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT + BASIS_SET_FILE_NAME EMSL_BASIS_SETS LSD T MULTIPLICITY 2 - BASIS_SET_FILE_NAME EMSL_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 @@ -26,24 +27,28 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - MAX_ITER 5 - METHOD CRAZY - &END - PRECONDITIONER FULL_ALL - MAX_ITER 5 - &CURRENT - GAUGE R_AND_STEP_FUNCTION - ORBITAL_CENTER WANNIER - &END CURRENT - &NMR - &END - &END - &END + MAX_ITER 5 + PRECONDITIONER FULL_ALL + &CURRENT + GAUGE R_AND_STEP_FUNCTION + ORBITAL_CENTER WANNIER + &END CURRENT + &LOCALIZE + MAX_ITER 5 + METHOD CRAZY + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL + &COORD + O 0.000000 0.000000 0.542338 + N 0.000000 0.000000 -0.619815 + &END COORD &KIND N BASIS_SET 3-21G* POTENTIAL ALL @@ -52,9 +57,5 @@ BASIS_SET 3-21G* POTENTIAL ALL &END KIND - &COORD - O 0.000000 0.000000 0.542338 - N 0.000000 0.000000 -0.619815 - &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-nmr-6/no-gapw-2.inp b/tests/QS/regtest-nmr-6/no-gapw-2.inp index 12b4f29104..591efeede3 100644 --- a/tests/QS/regtest-nmr-6/no-gapw-2.inp +++ b/tests/QS/regtest-nmr-6/no-gapw-2.inp @@ -1,13 +1,14 @@ &GLOBAL - PROJECT no-gapw-2 PRINT_LEVEL LOW + PROJECT no-gapw-2 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT + BASIS_SET_FILE_NAME EMSL_BASIS_SETS LSD T MULTIPLICITY 2 - BASIS_SET_FILE_NAME EMSL_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 @@ -26,24 +27,28 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - MAX_ITER 5 - METHOD CRAZY - &END - PRECONDITIONER FULL_ALL - MAX_ITER 5 - &CURRENT - GAUGE R_AND_STEP_FUNCTION - ORBITAL_CENTER COMMON - &END CURRENT - &NMR - &END - &END - &END + MAX_ITER 5 + PRECONDITIONER FULL_ALL + &CURRENT + GAUGE R_AND_STEP_FUNCTION + ORBITAL_CENTER COMMON + &END CURRENT + &LOCALIZE + MAX_ITER 5 + METHOD CRAZY + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL + &COORD + O 0.000000 0.000000 0.542338 + N 0.000000 0.000000 -0.619815 + &END COORD &KIND N BASIS_SET 3-21G* POTENTIAL ALL @@ -52,9 +57,5 @@ BASIS_SET 3-21G* POTENTIAL ALL &END KIND - &COORD - O 0.000000 0.000000 0.542338 - N 0.000000 0.000000 -0.619815 - &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-nmr-6/no-gapw-3.inp b/tests/QS/regtest-nmr-6/no-gapw-3.inp index 6ab0b29f11..0801f0c7ec 100644 --- a/tests/QS/regtest-nmr-6/no-gapw-3.inp +++ b/tests/QS/regtest-nmr-6/no-gapw-3.inp @@ -1,13 +1,14 @@ &GLOBAL - PROJECT no-gapw-3 PRINT_LEVEL LOW + PROJECT no-gapw-3 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT + BASIS_SET_FILE_NAME EMSL_BASIS_SETS LSD T MULTIPLICITY 2 - BASIS_SET_FILE_NAME EMSL_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 @@ -26,24 +27,28 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - MAX_ITER 5 - METHOD CRAZY - &END - PRECONDITIONER FULL_ALL - MAX_ITER 5 - &CURRENT - GAUGE R_AND_STEP_FUNCTION - ORBITAL_CENTER ATOM - &END CURRENT - &NMR - &END - &END - &END + MAX_ITER 5 + PRECONDITIONER FULL_ALL + &CURRENT + GAUGE R_AND_STEP_FUNCTION + ORBITAL_CENTER ATOM + &END CURRENT + &LOCALIZE + MAX_ITER 5 + METHOD CRAZY + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL + &COORD + O 0.000000 0.000000 0.542338 + N 0.000000 0.000000 -0.619815 + &END COORD &KIND N BASIS_SET 3-21G* POTENTIAL ALL @@ -52,9 +57,5 @@ BASIS_SET 3-21G* POTENTIAL ALL &END KIND - &COORD - O 0.000000 0.000000 0.542338 - N 0.000000 0.000000 -0.619815 - &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-nmr-6/no-gapw-4.inp b/tests/QS/regtest-nmr-6/no-gapw-4.inp index 984df946ca..875ac58f5f 100644 --- a/tests/QS/regtest-nmr-6/no-gapw-4.inp +++ b/tests/QS/regtest-nmr-6/no-gapw-4.inp @@ -1,13 +1,14 @@ &GLOBAL - PROJECT no-gapw-4 PRINT_LEVEL LOW + PROJECT no-gapw-4 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT + BASIS_SET_FILE_NAME EMSL_BASIS_SETS LSD T MULTIPLICITY 2 - BASIS_SET_FILE_NAME EMSL_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 @@ -26,25 +27,29 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - MAX_ITER 5 - METHOD CRAZY - &END - PRECONDITIONER FULL_ALL - MAX_ITER 5 - &CURRENT - GAUGE R_AND_STEP_FUNCTION - ORBITAL_CENTER BOX - NBOX 4 4 4 - &END CURRENT - &NMR - &END - &END - &END + MAX_ITER 5 + PRECONDITIONER FULL_ALL + &CURRENT + GAUGE R_AND_STEP_FUNCTION + NBOX 4 4 4 + ORBITAL_CENTER BOX + &END CURRENT + &LOCALIZE + MAX_ITER 5 + METHOD CRAZY + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL + &COORD + O 0.000000 0.000000 0.542338 + N 0.000000 0.000000 -0.619815 + &END COORD &KIND N BASIS_SET 3-21G* POTENTIAL ALL @@ -53,9 +58,5 @@ BASIS_SET 3-21G* POTENTIAL ALL &END KIND - &COORD - O 0.000000 0.000000 0.542338 - N 0.000000 0.000000 -0.619815 - &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-nmr-6/no-gapw-5.inp b/tests/QS/regtest-nmr-6/no-gapw-5.inp index 67bcc992e9..bb58023245 100644 --- a/tests/QS/regtest-nmr-6/no-gapw-5.inp +++ b/tests/QS/regtest-nmr-6/no-gapw-5.inp @@ -1,13 +1,14 @@ &GLOBAL - PROJECT no-gapw-5 PRINT_LEVEL LOW + PROJECT no-gapw-5 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT + BASIS_SET_FILE_NAME EMSL_BASIS_SETS LSD T MULTIPLICITY 2 - BASIS_SET_FILE_NAME EMSL_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 @@ -29,24 +30,28 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - MAX_ITER 5 - &END - PRECONDITIONER FULL_ALL - MAX_ITER 5 - &CURRENT - GAUGE ATOM - ORBITAL_CENTER COMMON - &END CURRENT - &NMR - INTERPOLATE_SHIFT T - &END - &END - &END + MAX_ITER 5 + PRECONDITIONER FULL_ALL + &CURRENT + GAUGE ATOM + ORBITAL_CENTER COMMON + &END CURRENT + &LOCALIZE + MAX_ITER 5 + &END LOCALIZE + &NMR + INTERPOLATE_SHIFT T + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL + &COORD + O 0.000000 0.000000 0.542338 + N 0.000000 0.000000 -0.619815 + &END COORD &KIND N BASIS_SET 3-21G* POTENTIAL ALL @@ -55,9 +60,5 @@ BASIS_SET 3-21G* POTENTIAL ALL &END KIND - &COORD - O 0.000000 0.000000 0.542338 - N 0.000000 0.000000 -0.619815 - &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-nmr-6/no-gapw-gpw-1.inp b/tests/QS/regtest-nmr-6/no-gapw-gpw-1.inp index 5e3129d1cb..b31e27cfd2 100644 --- a/tests/QS/regtest-nmr-6/no-gapw-gpw-1.inp +++ b/tests/QS/regtest-nmr-6/no-gapw-gpw-1.inp @@ -1,13 +1,14 @@ &GLOBAL - PROJECT no-gapw-gpw-1 PRINT_LEVEL LOW + PROJECT no-gapw-gpw-1 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT + BASIS_SET_FILE_NAME BASIS_SET LSD T MULTIPLICITY 2 - BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 80 @@ -27,39 +28,39 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - MAX_ITER 2 - METHOD CRAZY - &END - MAX_ITER 2 - PRECONDITIONER FULL_ALL - &CURRENT - ORBITAL_CENTER COMMON - COMMON_CENTER 0.0 0.0 0.0 - &END CURRENT - &NMR - &END - &END - &END + MAX_ITER 2 + PRECONDITIONER FULL_ALL + &CURRENT + COMMON_CENTER 0.0 0.0 0.0 + ORBITAL_CENTER COMMON + &END CURRENT + &LOCALIZE + MAX_ITER 2 + METHOD CRAZY + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL + &COORD + O 0.000000 0.000000 0.542338 + N 0.000000 0.000000 -0.619815 + &END COORD &KIND N BASIS_SET 6-31G* + LEBEDEV_GRID 10 POTENTIAL ALL RADIAL_GRID 20 - LEBEDEV_GRID 10 &END KIND &KIND O BASIS_SET SZV-GTH-PADE + LEBEDEV_GRID 10 POTENTIAL GTH-BLYP-q6 RADIAL_GRID 20 - LEBEDEV_GRID 10 &END KIND - &COORD - O 0.000000 0.000000 0.542338 - N 0.000000 0.000000 -0.619815 - &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-nmr-6/w2_qmmm-1.inp b/tests/QS/regtest-nmr-6/w2_qmmm-1.inp index 4c44f97717..306de6e55c 100644 --- a/tests/QS/regtest-nmr-6/w2_qmmm-1.inp +++ b/tests/QS/regtest-nmr-6/w2_qmmm-1.inp @@ -22,20 +22,6 @@ &END XC_FUNCTIONAL &END XC &END DFT - &PROPERTIES - &LINRES - &LOCALIZE - MAX_ITER 5 - &END - PRECONDITIONER FULL_ALL - MAX_ITER 5 - &CURRENT - ORBITAL_CENTER WANNIER - &END CURRENT - &NMR - &END - &END - &END &MM &FORCEFIELD &BEND @@ -58,59 +44,73 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 100 O_SPLINE 6 &END EWALD &END POISSON &END MM + &PROPERTIES + &LINRES + MAX_ITER 5 + PRECONDITIONER FULL_ALL + &CURRENT + ORBITAL_CENTER WANNIER + &END CURRENT + &LOCALIZE + MAX_ITER 5 + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &QMMM + CENTER EVERY_STEP + ECOUPL GAUSS + NOCOMPATIBILITY + USE_GEEP_LIB 12 &CELL ABC 5 5 5 &END CELL - ECOUPL GAUSS - CENTER EVERY_STEP - NOCOMPATIBILITY - USE_GEEP_LIB 12 + &PERIODIC + GMAX 0.1 + &MULTIPOLE + EWALD_PRECISION 0.000001 + RCUT 15.0 + &END MULTIPOLE + &END PERIODIC + &PRINT + &PERIODIC_INFO + &END PERIODIC_INFO + &END PRINT &QM_KIND O MM_INDEX 1 &END QM_KIND &QM_KIND H MM_INDEX 2 3 &END QM_KIND - &PERIODIC - GMAX 0.1 - &MULTIPOLE - RCUT 15.0 - EWALD_PRECISION 0.000001 - &END - &END - &PRINT - &PERIODIC_INFO - &END - &END &END QMMM &SUBSYS &CELL @@ -125,15 +125,16 @@ POTENTIAL ALL &END KIND &TOPOLOGY - CONN_FILE ./w2.psf CONNECTIVITY PSF - COORD_FILE_NAME ./w2.pdb + CONN_FILE ./w2.psf COORDINATE PDB + COORD_FILE_NAME ./w2.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL - PROJECT w2_qmmm-1 PRINT_LEVEL LOW + PROJECT w2_qmmm-1 RUN_TYPE LINEAR_RESPONSE &END GLOBAL diff --git a/tests/QS/regtest-nmr-6/w2_qmmm-2.inp b/tests/QS/regtest-nmr-6/w2_qmmm-2.inp index 2bca9f6f60..f816c9655b 100644 --- a/tests/QS/regtest-nmr-6/w2_qmmm-2.inp +++ b/tests/QS/regtest-nmr-6/w2_qmmm-2.inp @@ -22,20 +22,6 @@ &END XC_FUNCTIONAL &END XC &END DFT - &PROPERTIES - &LINRES - &LOCALIZE - MAX_ITER 5 - &END - PRECONDITIONER FULL_ALL - MAX_ITER 5 - &CURRENT - ORBITAL_CENTER ATOM - &END CURRENT - &NMR - &END - &END - &END &MM &FORCEFIELD &BEND @@ -58,59 +44,73 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 100 O_SPLINE 6 &END EWALD &END POISSON &END MM + &PROPERTIES + &LINRES + MAX_ITER 5 + PRECONDITIONER FULL_ALL + &CURRENT + ORBITAL_CENTER ATOM + &END CURRENT + &LOCALIZE + MAX_ITER 5 + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &QMMM + CENTER EVERY_STEP + ECOUPL GAUSS + NOCOMPATIBILITY + USE_GEEP_LIB 12 &CELL ABC 5 5 5 &END CELL - ECOUPL GAUSS - CENTER EVERY_STEP - NOCOMPATIBILITY - USE_GEEP_LIB 12 + &PERIODIC + GMAX 0.1 + &MULTIPOLE + EWALD_PRECISION 0.000001 + RCUT 15.0 + &END MULTIPOLE + &END PERIODIC + &PRINT + &PERIODIC_INFO + &END PERIODIC_INFO + &END PRINT &QM_KIND O MM_INDEX 1 &END QM_KIND &QM_KIND H MM_INDEX 2 3 &END QM_KIND - &PERIODIC - GMAX 0.1 - &MULTIPOLE - RCUT 15.0 - EWALD_PRECISION 0.000001 - &END - &END - &PRINT - &PERIODIC_INFO - &END - &END &END QMMM &SUBSYS &CELL @@ -125,15 +125,16 @@ POTENTIAL ALL &END KIND &TOPOLOGY - CONN_FILE ./w2.psf CONNECTIVITY PSF - COORD_FILE_NAME ./w2.pdb + CONN_FILE ./w2.psf COORDINATE PDB + COORD_FILE_NAME ./w2.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL - PROJECT w2_qmmm-2 PRINT_LEVEL LOW + PROJECT w2_qmmm-2 RUN_TYPE LINEAR_RESPONSE &END GLOBAL diff --git a/tests/QS/regtest-nmr-6/w2_qmmm-3.inp b/tests/QS/regtest-nmr-6/w2_qmmm-3.inp index 51edd704c3..bc9f665e8f 100644 --- a/tests/QS/regtest-nmr-6/w2_qmmm-3.inp +++ b/tests/QS/regtest-nmr-6/w2_qmmm-3.inp @@ -22,21 +22,6 @@ &END XC_FUNCTIONAL &END XC &END DFT - &PROPERTIES - &LINRES - &LOCALIZE - MAX_ITER 5 - &END - PRECONDITIONER FULL_ALL - MAX_ITER 5 - &CURRENT - ORBITAL_CENTER COMMON - COMMON_CENTER [bohr] 4.7243 4.7243 4.7243 - &END CURRENT - &NMR - &END - &END - &END &MM &FORCEFIELD &BEND @@ -59,59 +44,74 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms O O + ATOMS O O EPSILON 78.198 + RCUT 11.4 SIGMA 3.166 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms O H + ATOMS O H EPSILON 0.0 + RCUT 11.4 SIGMA 3.6705 - RCUT 11.4 &END LENNARD-JONES &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 3.30523 RCUT 11.4 + SIGMA 3.30523 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE spme ALPHA .44 + EWALD_TYPE spme GMAX 100 O_SPLINE 6 &END EWALD &END POISSON &END MM + &PROPERTIES + &LINRES + MAX_ITER 5 + PRECONDITIONER FULL_ALL + &CURRENT + COMMON_CENTER [bohr] 4.7243 4.7243 4.7243 + ORBITAL_CENTER COMMON + &END CURRENT + &LOCALIZE + MAX_ITER 5 + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &QMMM + CENTER EVERY_STEP + ECOUPL GAUSS + NOCOMPATIBILITY + USE_GEEP_LIB 12 &CELL ABC 5 5 5 &END CELL - ECOUPL GAUSS - CENTER EVERY_STEP - NOCOMPATIBILITY - USE_GEEP_LIB 12 + &PERIODIC + GMAX 0.1 + &MULTIPOLE + EWALD_PRECISION 0.000001 + RCUT 15.0 + &END MULTIPOLE + &END PERIODIC + &PRINT + &PERIODIC_INFO + &END PERIODIC_INFO + &END PRINT &QM_KIND O MM_INDEX 1 &END QM_KIND &QM_KIND H MM_INDEX 2 3 &END QM_KIND - &PERIODIC - GMAX 0.1 - &MULTIPOLE - RCUT 15.0 - EWALD_PRECISION 0.000001 - &END - &END - &PRINT - &PERIODIC_INFO - &END - &END &END QMMM &SUBSYS &CELL @@ -126,15 +126,16 @@ POTENTIAL ALL &END KIND &TOPOLOGY - CONN_FILE ./w2.psf CONNECTIVITY PSF - COORD_FILE_NAME ./w2.pdb + CONN_FILE ./w2.psf COORDINATE PDB + COORD_FILE_NAME ./w2.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL - PROJECT w2_qmmm-3 PRINT_LEVEL LOW + PROJECT w2_qmmm-3 RUN_TYPE LINEAR_RESPONSE &END GLOBAL diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-1.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-1.inp index 2298bfbd1e..c2c57e03a4 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-1.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-1.inp @@ -1,14 +1,15 @@ &GLOBAL - PROJECT O2-UKS-NMR-1 PRINT_LEVEL LOW + PROJECT O2-UKS-NMR-1 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT - UNRESTRICTED_KOHN_SHAM T - MULTIPLICITY 3 BASIS_SET_FILE_NAME GTH_BASIS_SETS + MULTIPLICITY 3 POTENTIAL_FILE_NAME GTH_POTENTIALS + UNRESTRICTED_KOHN_SHAM T &MGRID CUTOFF 100 &END MGRID @@ -24,26 +25,26 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - MAX_ITER 1 - &END - MAX_ITER 10 - RESTART_EVERY 5 - PRECONDITIONER FULL_ALL - &CURRENT - GAUGE R_AND_STEP_FUNCTION - &END CURRENT - &NMR - &END - &END - &END + MAX_ITER 10 + PRECONDITIONER FULL_ALL + RESTART_EVERY 5 + &CURRENT + GAUGE R_AND_STEP_FUNCTION + &END CURRENT + &LOCALIZE + MAX_ITER 1 + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 0.608000 - O 0.000000 0.000000 -0.608000 + O 0.000000 0.000000 0.608000 + O 0.000000 0.000000 -0.608000 &END COORD &KIND O BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-10.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-10.inp index 9c8ba74090..d9074a1c52 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-10.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-10.inp @@ -1,14 +1,15 @@ &GLOBAL - PROJECT O2-UKS-NMR-10 PRINT_LEVEL LOW + PROJECT O2-UKS-NMR-10 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT - UNRESTRICTED_KOHN_SHAM T - MULTIPLICITY 3 BASIS_SET_FILE_NAME GTH_BASIS_SETS + MULTIPLICITY 3 POTENTIAL_FILE_NAME GTH_POTENTIALS + UNRESTRICTED_KOHN_SHAM T &MGRID CUTOFF 100 &END MGRID @@ -24,24 +25,24 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - &END - MAX_ITER 10 - PRECONDITIONER FULL_ALL - &CURRENT - GAUGE R_AND_STEP_FUNCTION - &END CURRENT - &NMR - &END - &END - &END + MAX_ITER 10 + PRECONDITIONER FULL_ALL + &CURRENT + GAUGE R_AND_STEP_FUNCTION + &END CURRENT + &LOCALIZE + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 0.608000 - O 0.000000 0.000000 -0.608000 + O 0.000000 0.000000 0.608000 + O 0.000000 0.000000 -0.608000 &END COORD &KIND O BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-11.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-11.inp index adeaae7829..5d700dfb6b 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-11.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-11.inp @@ -1,14 +1,15 @@ &GLOBAL - PROJECT O2-UKS-NMR-11 PRINT_LEVEL LOW + PROJECT O2-UKS-NMR-11 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT - UNRESTRICTED_KOHN_SHAM T - MULTIPLICITY 3 BASIS_SET_FILE_NAME GTH_BASIS_SETS + MULTIPLICITY 3 POTENTIAL_FILE_NAME GTH_POTENTIALS + UNRESTRICTED_KOHN_SHAM T &MGRID CUTOFF 100 &END MGRID @@ -24,24 +25,24 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - &END - MAX_ITER 10 - PRECONDITIONER FULL_S_INVERSE - &CURRENT - GAUGE R_AND_STEP_FUNCTION - &END CURRENT - &NMR - &END - &END - &END + MAX_ITER 10 + PRECONDITIONER FULL_S_INVERSE + &CURRENT + GAUGE R_AND_STEP_FUNCTION + &END CURRENT + &LOCALIZE + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 0.608000 - O 0.000000 0.000000 -0.608000 + O 0.000000 0.000000 0.608000 + O 0.000000 0.000000 -0.608000 &END COORD &KIND O BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-12.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-12.inp index 371d8bbda1..e335830b70 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-12.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-12.inp @@ -1,14 +1,15 @@ &GLOBAL - PROJECT O2-UKS-NMR-12 PRINT_LEVEL LOW + PROJECT O2-UKS-NMR-12 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT - UNRESTRICTED_KOHN_SHAM T - MULTIPLICITY 3 BASIS_SET_FILE_NAME GTH_BASIS_SETS + MULTIPLICITY 3 POTENTIAL_FILE_NAME GTH_POTENTIALS + UNRESTRICTED_KOHN_SHAM T &MGRID CUTOFF 100 &END MGRID @@ -24,24 +25,24 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - &END - MAX_ITER 10 - PRECONDITIONER FULL_KINETIC - &CURRENT - GAUGE R_AND_STEP_FUNCTION - &END CURRENT - &NMR - &END - &END - &END + MAX_ITER 10 + PRECONDITIONER FULL_KINETIC + &CURRENT + GAUGE R_AND_STEP_FUNCTION + &END CURRENT + &LOCALIZE + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 0.608000 - O 0.000000 0.000000 -0.608000 + O 0.000000 0.000000 0.608000 + O 0.000000 0.000000 -0.608000 &END COORD &KIND O BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-2.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-2.inp index 66b17d0823..ee255b0e0b 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-2.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-2.inp @@ -1,14 +1,15 @@ &GLOBAL - PROJECT O2-UKS-NMR-2 PRINT_LEVEL LOW + PROJECT O2-UKS-NMR-2 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT - UNRESTRICTED_KOHN_SHAM T - MULTIPLICITY 3 BASIS_SET_FILE_NAME GTH_BASIS_SETS + MULTIPLICITY 3 POTENTIAL_FILE_NAME GTH_POTENTIALS + UNRESTRICTED_KOHN_SHAM T &MGRID CUTOFF 100 &END MGRID @@ -24,24 +25,24 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - &END - MAX_ITER 10 - PRECONDITIONER FULL_S_INVERSE - &CURRENT - GAUGE R_AND_STEP_FUNCTION - &END CURRENT - &NMR - &END - &END - &END + MAX_ITER 10 + PRECONDITIONER FULL_S_INVERSE + &CURRENT + GAUGE R_AND_STEP_FUNCTION + &END CURRENT + &LOCALIZE + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 0.608000 - O 0.000000 0.000000 -0.608000 + O 0.000000 0.000000 0.608000 + O 0.000000 0.000000 -0.608000 &END COORD &KIND O BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-3.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-3.inp index 76dba9febd..7405d789a3 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-3.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-3.inp @@ -1,14 +1,15 @@ &GLOBAL - PROJECT O2-UKS-NMR-3 PRINT_LEVEL LOW + PROJECT O2-UKS-NMR-3 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT - UNRESTRICTED_KOHN_SHAM T - MULTIPLICITY 3 BASIS_SET_FILE_NAME GTH_BASIS_SETS + MULTIPLICITY 3 POTENTIAL_FILE_NAME GTH_POTENTIALS + UNRESTRICTED_KOHN_SHAM T &MGRID CUTOFF 100 &END MGRID @@ -24,24 +25,24 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - &END - MAX_ITER 10 - PRECONDITIONER FULL_SINGLE - &CURRENT - GAUGE R_AND_STEP_FUNCTION - &END CURRENT - &NMR - &END - &END - &END + MAX_ITER 10 + PRECONDITIONER FULL_SINGLE + &CURRENT + GAUGE R_AND_STEP_FUNCTION + &END CURRENT + &LOCALIZE + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 0.608000 - O 0.000000 0.000000 -0.608000 + O 0.000000 0.000000 0.608000 + O 0.000000 0.000000 -0.608000 &END COORD &KIND O BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-4.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-4.inp index 03c0e6e7a3..a77cae1728 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-4.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-4.inp @@ -1,14 +1,15 @@ &GLOBAL - PROJECT O2-UKS-NMR-4 PRINT_LEVEL LOW + PROJECT O2-UKS-NMR-4 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT - UNRESTRICTED_KOHN_SHAM T - MULTIPLICITY 3 BASIS_SET_FILE_NAME GTH_BASIS_SETS + MULTIPLICITY 3 POTENTIAL_FILE_NAME GTH_POTENTIALS + UNRESTRICTED_KOHN_SHAM T &MGRID CUTOFF 100 &RS_GRID @@ -27,27 +28,27 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - &END - MAX_ITER 10 - PRECONDITIONER FULL_ALL - &CURRENT - GAUGE ATOM - USE_OLD_GAUGE_ATOM F - GAUGE_ATOM_RADIUS 0.5 - ORBITAL_CENTER COMMON - &END CURRENT - &NMR - &END - &END - &END + MAX_ITER 10 + PRECONDITIONER FULL_ALL + &CURRENT + GAUGE ATOM + GAUGE_ATOM_RADIUS 0.5 + ORBITAL_CENTER COMMON + USE_OLD_GAUGE_ATOM F + &END CURRENT + &LOCALIZE + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 0.608000 - O 0.000000 0.000000 -0.608000 + O 0.000000 0.000000 0.608000 + O 0.000000 0.000000 -0.608000 &END COORD &KIND O BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-5.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-5.inp index 7e9a58535a..1ce083f09f 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-5.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-5.inp @@ -1,14 +1,15 @@ &GLOBAL - PROJECT O2-UKS-NMR-5 PRINT_LEVEL LOW + PROJECT O2-UKS-NMR-5 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT - UNRESTRICTED_KOHN_SHAM T - MULTIPLICITY 3 BASIS_SET_FILE_NAME GTH_BASIS_SETS + MULTIPLICITY 3 POTENTIAL_FILE_NAME GTH_POTENTIALS + UNRESTRICTED_KOHN_SHAM T &MGRID CUTOFF 100 &END MGRID @@ -24,21 +25,21 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - &END - MAX_ITER 10 - PRECONDITIONER FULL_S_INVERSE - &NMR - &END - &END - &END + MAX_ITER 10 + PRECONDITIONER FULL_S_INVERSE + &LOCALIZE + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 0.608000 - O 0.000000 0.000000 -0.608000 + O 0.000000 0.000000 0.608000 + O 0.000000 0.000000 -0.608000 &END COORD &KIND O BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-6.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-6.inp index aa44d79027..b640715818 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-6.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-6.inp @@ -1,14 +1,15 @@ &GLOBAL - PROJECT O2-UKS-NMR-6 PRINT_LEVEL LOW + PROJECT O2-UKS-NMR-6 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT - UNRESTRICTED_KOHN_SHAM T - MULTIPLICITY 3 BASIS_SET_FILE_NAME GTH_BASIS_SETS + MULTIPLICITY 3 POTENTIAL_FILE_NAME GTH_POTENTIALS + UNRESTRICTED_KOHN_SHAM T &MGRID CUTOFF 100 &END MGRID @@ -24,21 +25,21 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - &END - MAX_ITER 10 - PRECONDITIONER FULL_S_INVERSE - &NMR - &END - &END - &END + MAX_ITER 10 + PRECONDITIONER FULL_S_INVERSE + &LOCALIZE + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 0.608000 - O 0.000000 0.000000 -0.608000 + O 0.000000 0.000000 0.608000 + O 0.000000 0.000000 -0.608000 &END COORD &KIND O BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-7.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-7.inp index 234db379ae..f9d452c357 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-7.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-7.inp @@ -1,14 +1,15 @@ &GLOBAL - PROJECT O2-UKS-NMR-7 PRINT_LEVEL LOW + PROJECT O2-UKS-NMR-7 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT - UNRESTRICTED_KOHN_SHAM T - MULTIPLICITY 3 BASIS_SET_FILE_NAME GTH_BASIS_SETS + MULTIPLICITY 3 POTENTIAL_FILE_NAME GTH_POTENTIALS + UNRESTRICTED_KOHN_SHAM T &MGRID CUTOFF 100 &END MGRID @@ -24,21 +25,21 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - &END - MAX_ITER 10 - PRECONDITIONER FULL_ALL - &NMR - &END - &END - &END + MAX_ITER 10 + PRECONDITIONER FULL_ALL + &LOCALIZE + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 0.608000 - O 0.000000 0.000000 -0.608000 + O 0.000000 0.000000 0.608000 + O 0.000000 0.000000 -0.608000 &END COORD &KIND O BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-8.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-8.inp index b0c1c1e363..28251e63a4 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-8.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-8.inp @@ -1,14 +1,15 @@ &GLOBAL - PROJECT O2-UKS-NMR-8 PRINT_LEVEL LOW + PROJECT O2-UKS-NMR-8 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT - UNRESTRICTED_KOHN_SHAM T - MULTIPLICITY 3 BASIS_SET_FILE_NAME GTH_BASIS_SETS + MULTIPLICITY 3 POTENTIAL_FILE_NAME GTH_POTENTIALS + UNRESTRICTED_KOHN_SHAM T &MGRID CUTOFF 100 &END MGRID @@ -24,21 +25,21 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - &END - MAX_ITER 10 - PRECONDITIONER FULL_S_INVERSE - &NMR - &END - &END - &END + MAX_ITER 10 + PRECONDITIONER FULL_S_INVERSE + &LOCALIZE + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 0.608000 - O 0.000000 0.000000 -0.608000 + O 0.000000 0.000000 0.608000 + O 0.000000 0.000000 -0.608000 &END COORD &KIND O BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-9.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-9.inp index 780aad9ea3..d1b76bb9fc 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-9.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-9.inp @@ -1,14 +1,15 @@ &GLOBAL - PROJECT O2-UKS-NMR-9 PRINT_LEVEL LOW + PROJECT O2-UKS-NMR-9 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT - UNRESTRICTED_KOHN_SHAM T - MULTIPLICITY 3 BASIS_SET_FILE_NAME GTH_BASIS_SETS + MULTIPLICITY 3 POTENTIAL_FILE_NAME GTH_POTENTIALS + UNRESTRICTED_KOHN_SHAM T &MGRID CUTOFF 100 &END MGRID @@ -24,21 +25,21 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - &END - MAX_ITER 10 - PRECONDITIONER FULL_SINGLE - &NMR - &END - &END - &END + MAX_ITER 10 + PRECONDITIONER FULL_SINGLE + &LOCALIZE + &END LOCALIZE + &NMR + &END NMR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 0.608000 - O 0.000000 0.000000 -0.608000 + O 0.000000 0.000000 0.608000 + O 0.000000 0.000000 -0.608000 &END COORD &KIND O BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-nonortho/graph_b111.inp b/tests/QS/regtest-nonortho/graph_b111.inp index b49d16bdd3..331412f845 100644 --- a/tests/QS/regtest-nonortho/graph_b111.inp +++ b/tests/QS/regtest-nonortho/graph_b111.inp @@ -1,26 +1,39 @@ -&FORCE_EVAL - METHOD Quickstep +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT graph_b111_gpw_pade_gop + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + OPTIMIZER BFGS + TYPE MINIMIZATION + &END GEO_OPT &PRINT - &STRESS_TENSOR - COMPONENTS + &RESTART + ADD_LAST NUMERIC &EACH GEO_OPT 1 &END EACH -! FILENAME =graph_b111_gpw_pade.stress - &END STRESS_TENSOR - &FORCES ON - &EACH - QS_SCF 0 - &END EACH -! FILENAME =graph_b111_gpw_pade.forces + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY ADD_LAST NUMERIC - &END FORCES - - &END + &EACH + GEO_OPT 1 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION +&FORCE_EVAL + METHOD Quickstep + STRESS_TENSOR ANALYTICAL &DFT - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS RESTART_FILE_NAME graph_b111_gpw_pade_gop-RESTART.wfn &MGRID CUTOFF 80 @@ -31,35 +44,51 @@ EXTRAPOLATION_ORDER 5 &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-2 MAX_SCF 10 + SCF_GUESS ATOMIC &OT + ENERGY_GAP 0.01 MINIMIZER CG PRECONDITIONER FULL_ALL - ENERGY_GAP 0.01 - &END + &END OT &OUTER_SCF EPS_SCF 1.0E-2 MAX_SCF 2 - &END + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES ON + ! FILENAME =graph_b111_gpw_pade.forces + ADD_LAST NUMERIC + &EACH + QS_SCF 0 + &END EACH + &END FORCES + &STRESS_TENSOR + COMPONENTS + &EACH + GEO_OPT 1 + &END EACH + ! FILENAME =graph_b111_gpw_pade.stress + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL - A 1.22800000 -2.12695839 0.00000000 - B 1.22800000 2.12695839 0.00000000 - C 0.00000000 0.00000000 6.69600000 + A 1.22800000 -2.12695839 0.00000000 + B 1.22800000 2.12695839 0.00000000 + C 0.00000000 0.00000000 6.69600000 &END CELL &COORD -C 0.00000000 0.00000000 1.67400000 -C 0.00000000 0.00000000 5.02200000 -C 1.22800000 0.70898613 1.67400000 -C 1.22800000 -0.70898613 5.02200000 + C 0.00000000 0.00000000 1.67400000 + C 0.00000000 0.00000000 5.02200000 + C 1.22800000 0.70898613 1.67400000 + C 1.22800000 -0.70898613 5.02200000 &END COORD &KIND C BASIS_SET DZVP-MOLOPT-SR-GTH @@ -67,37 +96,4 @@ C 1.22800000 -0.70898613 5.02200000 POTENTIAL GTH-PADE-q4 &END KIND &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL - -&GLOBAL - PROJECT graph_b111_gpw_pade_gop - RUN_TYPE GEO_OPT - PRINT_LEVEL MEDIUM -&END GLOBAL - -&MOTION - &GEO_OPT - TYPE MINIMIZATION - OPTIMIZER BFGS - MAX_ITER 1 - &END GEO_OPT - - &PRINT - &TRAJECTORY - ADD_LAST NUMERIC - &EACH - GEO_OPT 1 - &END EACH - &END TRAJECTORY - &RESTART - ADD_LAST NUMERIC - &EACH - GEO_OPT 1 - &END EACH - &END RESTART - - &RESTART_HISTORY OFF - &END - &END PRINT -&END MOTION diff --git a/tests/QS/regtest-nonortho/graph_b111_gapw.inp b/tests/QS/regtest-nonortho/graph_b111_gapw.inp index 3163c4ca19..cb3f844593 100644 --- a/tests/QS/regtest-nonortho/graph_b111_gapw.inp +++ b/tests/QS/regtest-nonortho/graph_b111_gapw.inp @@ -1,66 +1,95 @@ -&FORCE_EVAL - METHOD Quickstep +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT graph_b111_gapw_pade_gop + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + OPTIMIZER BFGS + TYPE MINIMIZATION + &END GEO_OPT &PRINT - &STRESS_TENSOR - COMPONENTS + &RESTART + ADD_LAST NUMERIC &EACH GEO_OPT 1 &END EACH -! FILENAME =graph_b111_gapw_pade.stress - &END STRESS_TENSOR - &FORCES ON - &EACH - QS_SCF 0 - &END EACH -! FILENAME =graph_b111_gapw_pade.forces + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY ADD_LAST NUMERIC - &END FORCES - - &END + &EACH + GEO_OPT 1 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION +&FORCE_EVAL + METHOD Quickstep + STRESS_TENSOR ANALYTICAL &DFT - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS RESTART_FILE_NAME graph_b111_gapw_pade_gop-RESTART.wfn &MGRID CUTOFF 80 &END MGRID &QS - METHOD GAPW EPS_DEFAULT 1.0E-6 EXTRAPOLATION ASPC EXTRAPOLATION_ORDER 5 + METHOD GAPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-2 MAX_SCF 10 + SCF_GUESS ATOMIC &OT + ENERGY_GAP 0.01 MINIMIZER CG PRECONDITIONER FULL_ALL - ENERGY_GAP 0.01 - &END + &END OT &OUTER_SCF EPS_SCF 1.0E-2 MAX_SCF 2 - &END + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES ON + ! FILENAME =graph_b111_gapw_pade.forces + ADD_LAST NUMERIC + &EACH + QS_SCF 0 + &END EACH + &END FORCES + &STRESS_TENSOR + COMPONENTS + &EACH + GEO_OPT 1 + &END EACH + ! FILENAME =graph_b111_gapw_pade.stress + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL - A 1.22800000 -2.12695839 0.00000000 - B 1.22800000 2.12695839 0.00000000 - C 0.00000000 0.00000000 6.69600000 + A 1.22800000 -2.12695839 0.00000000 + B 1.22800000 2.12695839 0.00000000 + C 0.00000000 0.00000000 6.69600000 &END CELL &COORD -C 0.00000000 0.00000000 1.67400000 -C 0.00000000 0.00000000 5.02200000 -C 1.22800000 0.70898613 1.67400000 -C 1.22800000 -0.70898613 5.02200000 + C 0.00000000 0.00000000 1.67400000 + C 0.00000000 0.00000000 5.02200000 + C 1.22800000 0.70898613 1.67400000 + C 1.22800000 -0.70898613 5.02200000 &END COORD &KIND C BASIS_SET DZVP-MOLOPT-SR-GTH @@ -68,37 +97,4 @@ C 1.22800000 -0.70898613 5.02200000 POTENTIAL GTH-PADE-q4 &END KIND &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL - -&GLOBAL - PROJECT graph_b111_gapw_pade_gop - RUN_TYPE GEO_OPT - PRINT_LEVEL MEDIUM -&END GLOBAL - -&MOTION - &GEO_OPT - TYPE MINIMIZATION - OPTIMIZER BFGS - MAX_ITER 1 - &END GEO_OPT - - &PRINT - &TRAJECTORY - ADD_LAST NUMERIC - &EACH - GEO_OPT 1 - &END EACH - &END TRAJECTORY - &RESTART - ADD_LAST NUMERIC - &EACH - GEO_OPT 1 - &END EACH - &END RESTART - - &RESTART_HISTORY OFF - &END - &END PRINT -&END MOTION diff --git a/tests/QS/regtest-nonortho/graphite-lumo.inp b/tests/QS/regtest-nonortho/graphite-lumo.inp index bc05c98983..a47e3bcf66 100644 --- a/tests/QS/regtest-nonortho/graphite-lumo.inp +++ b/tests/QS/regtest-nonortho/graphite-lumo.inp @@ -1,52 +1,66 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT graphite-lumo + RUN_TYPE ENERGY +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 3 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID ! CUTOFF 150 CUTOFF 100 &END MGRID + &PRINT + &MO_CUBES + NLUMO 2 + WRITE_CUBE FALSE + &END MO_CUBES + &END PRINT &QS EPS_DEFAULT 1.0E-10 EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-1 MAX_SCF 3 + SCF_GUESS ATOMIC &OT ! PRECONDITIONER FULL_ALL ! ENERGY_GAP 0.01 - &END + &END OT &OUTER_SCF - EPS_SCF 1.0E-1 - MAX_SCF 3 - &END + EPS_SCF 1.0E-1 + MAX_SCF 3 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &PRINT - &MO_CUBES - NLUMO 2 - WRITE_CUBE FALSE - &END - &END &END DFT &SUBSYS &CELL - A 1.22800000 -2.12695839 0.00000000 - B 1.22800000 2.12695839 0.00000000 - C 0.00000000 0.00000000 6.69600000 + A 1.22800000 -2.12695839 0.00000000 + B 1.22800000 2.12695839 0.00000000 + C 0.00000000 0.00000000 6.69600000 &END CELL &COORD -C 0.00000000 0.00000000 1.67400000 -C 0.00000000 0.00000000 5.02200000 -C 1.22800000 0.70898613 1.67400000 -C 1.22800000 -0.70898613 5.02200000 + C 0.00000000 0.00000000 1.67400000 + C 0.00000000 0.00000000 5.02200000 + C 1.22800000 0.70898613 1.67400000 + C 1.22800000 -0.70898613 5.02200000 &END COORD &KIND C BASIS_SET SZV-GTH @@ -54,15 +68,3 @@ C 1.22800000 -0.70898613 5.02200000 &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT graphite-lumo - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - TIMESTEP 0.5 - ENSEMBLE NVE - STEPS 3 - &END -&END diff --git a/tests/QS/regtest-nonortho/graphite-stm.inp b/tests/QS/regtest-nonortho/graphite-stm.inp index f61da79c8e..ca21b99e34 100644 --- a/tests/QS/regtest-nonortho/graphite-stm.inp +++ b/tests/QS/regtest-nonortho/graphite-stm.inp @@ -1,52 +1,58 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT graphite-stm + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID + &PRINT + &STM + BIAS -6 -1 1 6 + NLUMO 32 + TH_TORB S + TH_TORB PZ + &END STM + &END PRINT &QS EPS_DEFAULT 1.0E-8 &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0 !E-6 MAX_SCF 30 + SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL ! PRECONDITIONER FULL_KINETIC ENERGY_GAP 0.01 - &END + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF - EPS_SCF 1.0 !E-6 - MAX_SCF 30 - &END + EPS_SCF 1.0 !E-6 + MAX_SCF 30 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &PRINT - &STM - NLUMO 32 - BIAS -6 -1 1 6 - TH_TORB S - TH_TORB PZ - &END - &END &END DFT &SUBSYS &CELL - A 1.22800000 -2.12695839 0.00000000 - B 1.22800000 2.12695839 0.00000000 - C 0.00000000 0.00000000 6.69600000 + A 1.22800000 -2.12695839 0.00000000 + B 1.22800000 2.12695839 0.00000000 + C 0.00000000 0.00000000 6.69600000 &END CELL &COORD -C 0.00000000 0.00000000 1.67400000 -C 0.00000000 0.00000000 5.02200000 -C 1.22800000 0.70898613 1.67400000 -C 1.22800000 -0.70898613 5.02200000 + C 0.00000000 0.00000000 1.67400000 + C 0.00000000 0.00000000 5.02200000 + C 1.22800000 0.70898613 1.67400000 + C 1.22800000 -0.70898613 5.02200000 &END COORD &KIND C BASIS_SET DZVP-MOLOPT-SR-GTH @@ -54,8 +60,3 @@ C 1.22800000 -0.70898613 5.02200000 &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT graphite-stm - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-nonortho/graphite.inp b/tests/QS/regtest-nonortho/graphite.inp index 1e73f3c3ab..b602dd6358 100644 --- a/tests/QS/regtest-nonortho/graphite.inp +++ b/tests/QS/regtest-nonortho/graphite.inp @@ -1,9 +1,23 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT graphite + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 3 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - POTENTIAL_FILE_NAME GTH_POTENTIALS ! BASIS_SET_FILE_NAME BASIS_MOLOPT BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID ! CUTOFF 150 CUTOFF 100 @@ -19,9 +33,9 @@ MAX_SCF 3 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL ENERGY_GAP 0.01 - &END + PRECONDITIONER FULL_ALL + &END OT &END SCF &XC &XC_FUNCTIONAL PADE @@ -30,15 +44,15 @@ &END DFT &SUBSYS &CELL - A 1.22800000 -2.12695839 0.00000000 - B 1.22800000 2.12695839 0.00000000 - C 0.00000000 0.00000000 6.69600000 + A 1.22800000 -2.12695839 0.00000000 + B 1.22800000 2.12695839 0.00000000 + C 0.00000000 0.00000000 6.69600000 &END CELL &COORD -C 0.00000000 0.00000000 1.67400000 -C 0.00000000 0.00000000 5.02200000 -C 1.22800000 0.70898613 1.67400000 -C 1.22800000 -0.70898613 5.02200000 + C 0.00000000 0.00000000 1.67400000 + C 0.00000000 0.00000000 5.02200000 + C 1.22800000 0.70898613 1.67400000 + C 1.22800000 -0.70898613 5.02200000 &END COORD &KIND C ! BASIS_SET DZVP-MOLOPT-SR-GTH @@ -47,15 +61,3 @@ C 1.22800000 -0.70898613 5.02200000 &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT graphite - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - TIMESTEP 0.5 - ENSEMBLE NVE - STEPS 3 - &END -&END diff --git a/tests/QS/regtest-nonortho/graphite2.inp b/tests/QS/regtest-nonortho/graphite2.inp index 522ca5bf7f..d1ef32c1f4 100644 --- a/tests/QS/regtest-nonortho/graphite2.inp +++ b/tests/QS/regtest-nonortho/graphite2.inp @@ -1,9 +1,30 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT graphite2 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NPT_F + STEPS 3 + TIMESTEP 0.5 + &BAROSTAT + &END BAROSTAT + &THERMOSTAT + &NOSE + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep + STRESS_TENSOR ANALYTICAL &DFT - POTENTIAL_FILE_NAME GTH_POTENTIALS ! BASIS_SET_FILE_NAME BASIS_MOLOPT BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID ! CUTOFF 150 CUTOFF 100 @@ -19,9 +40,9 @@ MAX_SCF 3 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL ENERGY_GAP 0.01 - &END + PRECONDITIONER FULL_ALL + &END OT &END SCF &XC &XC_FUNCTIONAL PADE @@ -30,15 +51,15 @@ &END DFT &SUBSYS &CELL - A 1.22800000 -2.12695839 0.00000000 - B 1.22800000 2.12695839 0.00000000 - C 0.00000000 0.00000000 6.69600000 + A 1.22800000 -2.12695839 0.00000000 + B 1.22800000 2.12695839 0.00000000 + C 0.00000000 0.00000000 6.69600000 &END CELL &COORD -C 0.00000000 0.00000000 1.67400000 -C 0.00000000 0.00000000 5.02200000 -C 1.22800000 0.70898613 1.67400000 -C 1.22800000 -0.70898613 5.02200000 + C 0.00000000 0.00000000 1.67400000 + C 0.00000000 0.00000000 5.02200000 + C 1.22800000 0.70898613 1.67400000 + C 1.22800000 -0.70898613 5.02200000 &END COORD &KIND C ! BASIS_SET DZVP-MOLOPT-SR-GTH @@ -46,23 +67,4 @@ C 1.22800000 -0.70898613 5.02200000 POTENTIAL GTH-PADE-q4 &END KIND &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL -&GLOBAL - PROJECT graphite2 - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - TIMESTEP 0.5 - ENSEMBLE NPT_F - &BAROSTAT - &END - &THERMOSTAT - &NOSE - &END - &END - STEPS 3 - &END -&END diff --git a/tests/QS/regtest-nonortho/graphite3.inp b/tests/QS/regtest-nonortho/graphite3.inp index 249c4c2b18..8e34cd4762 100644 --- a/tests/QS/regtest-nonortho/graphite3.inp +++ b/tests/QS/regtest-nonortho/graphite3.inp @@ -1,19 +1,33 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT graphite3 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 3 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - POTENTIAL_FILE_NAME GTH_POTENTIALS ! BASIS_SET_FILE_NAME BASIS_MOLOPT BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID ! CUTOFF 150 CUTOFF 100 &RS_GRID - DISTRIBUTION_TYPE DISTRIBUTED - &END + DISTRIBUTION_TYPE DISTRIBUTED + &END RS_GRID &RS_GRID - DISTRIBUTION_TYPE DISTRIBUTED - DISTRIBUTION_LAYOUT -1 2 -1 - &END + DISTRIBUTION_LAYOUT -1 2 -1 + DISTRIBUTION_TYPE DISTRIBUTED + &END RS_GRID &END MGRID &QS EPS_DEFAULT 1.0E-4 @@ -28,9 +42,9 @@ ! MAX_SCF 30 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL ENERGY_GAP 0.01 - &END + PRECONDITIONER FULL_ALL + &END OT ! &OUTER_SCF ! EPS_SCF 1.0E-6 ! &END @@ -42,15 +56,15 @@ &END DFT &SUBSYS &CELL - A 1.22800000 -2.12695839 0.00000000 - B 1.22800000 2.12695839 0.00000000 - C 0.00000000 0.00000000 6.69600000 + A 1.22800000 -2.12695839 0.00000000 + B 1.22800000 2.12695839 0.00000000 + C 0.00000000 0.00000000 6.69600000 &END CELL &COORD -C 0.00000000 0.00000000 1.67400000 -C 0.00000000 0.00000000 5.02200000 -C 1.22800000 0.70898613 1.67400000 -C 1.22800000 -0.70898613 5.02200000 + C 0.00000000 0.00000000 1.67400000 + C 0.00000000 0.00000000 5.02200000 + C 1.22800000 0.70898613 1.67400000 + C 1.22800000 -0.70898613 5.02200000 &END COORD &KIND C ! BASIS_SET DZVP-MOLOPT-SR-GTH @@ -59,15 +73,3 @@ C 1.22800000 -0.70898613 5.02200000 &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT graphite3 - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - TIMESTEP 0.5 - ENSEMBLE NVE - STEPS 3 - &END -&END diff --git a/tests/QS/regtest-optbas/H2-ref.inp b/tests/QS/regtest-optbas/H2-ref.inp index e5a7291c6a..bc338d14d7 100644 --- a/tests/QS/regtest-optbas/H2-ref.inp +++ b/tests/QS/regtest-optbas/H2-ref.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT refH2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -29,8 +35,8 @@ ABC 8.0 8.0 8.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 - H 0.720000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 + H 0.720000 0.000000 0.000000 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH @@ -38,8 +44,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT refH2 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-optbas/H2O-ref.inp b/tests/QS/regtest-optbas/H2O-ref.inp index 0d4682a527..637ee4daf3 100644 --- a/tests/QS/regtest-optbas/H2O-ref.inp +++ b/tests/QS/regtest-optbas/H2O-ref.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT refH2O + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -29,9 +35,9 @@ ABC 8.0 8.0 8.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH @@ -43,8 +49,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT refH2O - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-optbas/opt-1.inp b/tests/QS/regtest-optbas/opt-1.inp index b441d843dd..3ba2144c5e 100644 --- a/tests/QS/regtest-optbas/opt-1.inp +++ b/tests/QS/regtest-optbas/opt-1.inp @@ -1,73 +1,73 @@ #CPQA DEPENDS H2O-ref.inp - &GLOBAL - PROJECT optbas-1 PROGRAM_NAME OPTIMIZE_BASIS + PROJECT optbas-1 &END GLOBAL + &OPTIMIZE_BASIS -! BASIS_TEMPLATE_FILE contains a basis set which is used as a starting point for optimization - BASIS_TEMPLATE_FILE BASIS_MOLOPT -! BASIS_WORK_FILE contains the basis set generated with the information below - BASIS_WORK_FILE WORK_BASIS_STRUCTURE -! BASIS_OUTPUT_FILE contains the result basis and intermediate basis set. Can be directly used with CP2K - BASIS_OUTPUT_FILE myout -! specify basis set combinations for H and O being fitted together - BASIS_COMBINATIONS 0 0 - BASIS_COMBINATIONS 1 1 - BASIS_COMBINATIONS 2 2 -! include LOG(condition_number) in the fit - USE_CONDITION_NUMBER -! specify the weights on the CN for all combinations - CONDITION_WEIGHT 0.001 ! 0 0 - CONDITION_WEIGHT 0.001 ! 1 1 - CONDITION_WEIGHT 0.01 ! 2 2 -! specify the weights on the residuums for all combinations - RESIDUUM_WEIGHT 100 ! 0 0 - RESIDUUM_WEIGHT 10 ! 1 1 - RESIDUUM_WEIGHT 1.0 ! 2 2 -! output frquency for new basis file anjd opt info - WRITE_FREQUENCY 20 -! number of procs can be assigned for every calcualtion -! GROUP_PARTITION 4 4 2 -! information for optimization - &OPTIMIZATION - MAX_FUN 35 - &END -! path to input files and directory for the QS calculations and the restart files - &TRAINING_FILES - INPUT_FILE_NAME H2O-ref.inp - &END -! informations for the basis sets to be fitted. If nothing is specified basis from -! training input will be used - &FIT_KIND H - BASIS_SET TZVP-MOLOPT-GTH ! will be reference set 0 - INITIAL_DEGREES_OF_FREEDOM COEFFICIENTS -! Generate additional basis sets -! DZVP basis - &DERIVED_BASIS_SETS ! reference set 1 - REMOVE_CONTRACTION 1 0 3 - &END -! SZV basis - &DERIVED_BASIS_SETS ! reference set 2 - REFERENCE_SET 1 - REMOVE_CONTRACTION 1 0 2 - REMOVE_CONTRACTION 1 1 1 - &END - &END + ! specify basis set combinations for H and O being fitted together + BASIS_COMBINATIONS 0 0 + BASIS_COMBINATIONS 1 1 + BASIS_COMBINATIONS 2 2 + ! BASIS_OUTPUT_FILE contains the result basis and intermediate basis set. Can be directly used with CP2K + BASIS_OUTPUT_FILE myout + ! BASIS_TEMPLATE_FILE contains a basis set which is used as a starting point for optimization + BASIS_TEMPLATE_FILE BASIS_MOLOPT + ! BASIS_WORK_FILE contains the basis set generated with the information below + BASIS_WORK_FILE WORK_BASIS_STRUCTURE + ! specify the weights on the CN for all combinations + CONDITION_WEIGHT 0.001 ! 0 0 + CONDITION_WEIGHT 0.001 ! 1 1 + CONDITION_WEIGHT 0.01 ! 2 2 + ! specify the weights on the residuums for all combinations + RESIDUUM_WEIGHT 100 ! 0 0 + RESIDUUM_WEIGHT 10 ! 1 1 + RESIDUUM_WEIGHT 1.0 ! 2 2 + ! include LOG(condition_number) in the fit + USE_CONDITION_NUMBER + ! output frquency for new basis file anjd opt info + WRITE_FREQUENCY 20 + ! informations for the basis sets to be fitted. If nothing is specified basis from + ! training input will be used + &FIT_KIND H + BASIS_SET TZVP-MOLOPT-GTH ! will be reference set 0 + INITIAL_DEGREES_OF_FREEDOM COEFFICIENTS + ! Generate additional basis sets + ! DZVP basis + &DERIVED_BASIS_SETS ! reference set 1 + REMOVE_CONTRACTION 1 0 3 + &END DERIVED_BASIS_SETS + ! SZV basis + &DERIVED_BASIS_SETS ! reference set 2 + REFERENCE_SET 1 + REMOVE_CONTRACTION 1 0 2 + REMOVE_CONTRACTION 1 1 1 + &END DERIVED_BASIS_SETS + &END FIT_KIND &FIT_KIND O - BASIS_SET TZVP-MOLOPT-GTH ! reference set 0 - INITIAL_DEGREES_OF_FREEDOM COEFFICIENTS - &DERIVED_BASIS_SETS ! reference set 1 - BASIS_SET_NAME DZVP-MOLOPT-GTH - REMOVE_CONTRACTION 1 0 3 - REMOVE_CONTRACTION 1 1 3 - &END - &DERIVED_BASIS_SETS ! reference set 2 - BASIS_SET_NAME SZV-MOLOPT-GTH - REFERENCE_SET 1 - REMOVE_CONTRACTION 1 0 2 - REMOVE_CONTRACTION 1 1 2 - REMOVE_CONTRACTION 1 2 1 - &END - &END -&END + BASIS_SET TZVP-MOLOPT-GTH ! reference set 0 + INITIAL_DEGREES_OF_FREEDOM COEFFICIENTS + &DERIVED_BASIS_SETS ! reference set 1 + BASIS_SET_NAME DZVP-MOLOPT-GTH + REMOVE_CONTRACTION 1 0 3 + REMOVE_CONTRACTION 1 1 3 + &END DERIVED_BASIS_SETS + &DERIVED_BASIS_SETS ! reference set 2 + BASIS_SET_NAME SZV-MOLOPT-GTH + REFERENCE_SET 1 + REMOVE_CONTRACTION 1 0 2 + REMOVE_CONTRACTION 1 1 2 + REMOVE_CONTRACTION 1 2 1 + &END DERIVED_BASIS_SETS + &END FIT_KIND + ! number of procs can be assigned for every calcualtion + ! GROUP_PARTITION 4 4 2 + ! information for optimization + &OPTIMIZATION + MAX_FUN 35 + &END OPTIMIZATION + ! path to input files and directory for the QS calculations and the restart files + &TRAINING_FILES + INPUT_FILE_NAME H2O-ref.inp + &END TRAINING_FILES +&END OPTIMIZE_BASIS diff --git a/tests/QS/regtest-optbas/opt-2.inp b/tests/QS/regtest-optbas/opt-2.inp index 802a3c1a9f..566770b729 100644 --- a/tests/QS/regtest-optbas/opt-2.inp +++ b/tests/QS/regtest-optbas/opt-2.inp @@ -1,77 +1,77 @@ #CPQA DEPENDS H2O-ref.inp #CPQA DEPENDS H2-ref.inp - &GLOBAL - PROJECT optbas-2 PROGRAM_NAME OPTIMIZE_BASIS + PROJECT optbas-2 &END GLOBAL + &OPTIMIZE_BASIS -! BASIS_TEMPLATE_FILE contains a basis set which is used as a starting point for optimization - BASIS_TEMPLATE_FILE BASIS_MOLOPT -! BASIS_WORK_FILE contains the basis set generated with the information below - BASIS_WORK_FILE WORK_BASIS_STRUCTURE -! BASIS_OUTPUT_FILE contains the result basis and intermediate basis set. Can be directly used with CP2K - BASIS_OUTPUT_FILE myout -! specify basis set combinations for H and O being fitted together - BASIS_COMBINATIONS 0 0 - BASIS_COMBINATIONS 1 1 - BASIS_COMBINATIONS 2 2 -! include LOG(condition_number) in the fit - USE_CONDITION_NUMBER -! specify the weights on the CN for all combinations - CONDITION_WEIGHT 0.001 ! 0 0 - CONDITION_WEIGHT 0.001 ! 1 1 - CONDITION_WEIGHT 0.01 ! 2 2 -! specify the weights on the residuums for all combinations - RESIDUUM_WEIGHT 100 ! 0 0 - RESIDUUM_WEIGHT 10 ! 1 1 - RESIDUUM_WEIGHT 1.0 ! 2 2 -! output frquency for new basis file anjd opt info - WRITE_FREQUENCY 20 -! number of procs can be assigned for every calcualtion -! GROUP_PARTITION 4 4 2 -! information for optimization - &OPTIMIZATION - MAX_FUN 20 - &END -! path to input files and directory for the QS calculations and the restart files - &TRAINING_FILES - INPUT_FILE_NAME H2O-ref.inp - &END - &TRAINING_FILES - INPUT_FILE_NAME H2-ref.inp - &END -! informations for the basis sets to be fitted. If nothing is specified basis from -! training input will be used - &FIT_KIND H - BASIS_SET TZVP-MOLOPT-GTH ! will be reference set 0 - INITIAL_DEGREES_OF_FREEDOM COEFFICIENTS -! Generate additional basis sets -! DZVP basis - &DERIVED_BASIS_SETS ! reference set 1 - REMOVE_CONTRACTION 1 0 3 - &END -! SZV basis - &DERIVED_BASIS_SETS ! reference set 2 - REFERENCE_SET 1 - REMOVE_CONTRACTION 1 0 2 - REMOVE_CONTRACTION 1 1 1 - &END - &END + ! specify basis set combinations for H and O being fitted together + BASIS_COMBINATIONS 0 0 + BASIS_COMBINATIONS 1 1 + BASIS_COMBINATIONS 2 2 + ! BASIS_OUTPUT_FILE contains the result basis and intermediate basis set. Can be directly used with CP2K + BASIS_OUTPUT_FILE myout + ! BASIS_TEMPLATE_FILE contains a basis set which is used as a starting point for optimization + BASIS_TEMPLATE_FILE BASIS_MOLOPT + ! BASIS_WORK_FILE contains the basis set generated with the information below + BASIS_WORK_FILE WORK_BASIS_STRUCTURE + ! specify the weights on the CN for all combinations + CONDITION_WEIGHT 0.001 ! 0 0 + CONDITION_WEIGHT 0.001 ! 1 1 + CONDITION_WEIGHT 0.01 ! 2 2 + ! specify the weights on the residuums for all combinations + RESIDUUM_WEIGHT 100 ! 0 0 + RESIDUUM_WEIGHT 10 ! 1 1 + RESIDUUM_WEIGHT 1.0 ! 2 2 + ! include LOG(condition_number) in the fit + USE_CONDITION_NUMBER + ! output frquency for new basis file anjd opt info + WRITE_FREQUENCY 20 + ! informations for the basis sets to be fitted. If nothing is specified basis from + ! training input will be used + &FIT_KIND H + BASIS_SET TZVP-MOLOPT-GTH ! will be reference set 0 + INITIAL_DEGREES_OF_FREEDOM COEFFICIENTS + ! Generate additional basis sets + ! DZVP basis + &DERIVED_BASIS_SETS ! reference set 1 + REMOVE_CONTRACTION 1 0 3 + &END DERIVED_BASIS_SETS + ! SZV basis + &DERIVED_BASIS_SETS ! reference set 2 + REFERENCE_SET 1 + REMOVE_CONTRACTION 1 0 2 + REMOVE_CONTRACTION 1 1 1 + &END DERIVED_BASIS_SETS + &END FIT_KIND &FIT_KIND O - BASIS_SET TZVP-MOLOPT-GTH ! reference set 0 - INITIAL_DEGREES_OF_FREEDOM COEFFICIENTS - &DERIVED_BASIS_SETS ! reference set 1 - BASIS_SET_NAME DZVP-MOLOPT-GTH - REMOVE_CONTRACTION 1 0 3 - REMOVE_CONTRACTION 1 1 3 - &END - &DERIVED_BASIS_SETS ! reference set 2 - BASIS_SET_NAME SZV-MOLOPT-GTH - REFERENCE_SET 1 - REMOVE_CONTRACTION 1 0 2 - REMOVE_CONTRACTION 1 1 2 - REMOVE_CONTRACTION 1 2 1 - &END - &END -&END + BASIS_SET TZVP-MOLOPT-GTH ! reference set 0 + INITIAL_DEGREES_OF_FREEDOM COEFFICIENTS + &DERIVED_BASIS_SETS ! reference set 1 + BASIS_SET_NAME DZVP-MOLOPT-GTH + REMOVE_CONTRACTION 1 0 3 + REMOVE_CONTRACTION 1 1 3 + &END DERIVED_BASIS_SETS + &DERIVED_BASIS_SETS ! reference set 2 + BASIS_SET_NAME SZV-MOLOPT-GTH + REFERENCE_SET 1 + REMOVE_CONTRACTION 1 0 2 + REMOVE_CONTRACTION 1 1 2 + REMOVE_CONTRACTION 1 2 1 + &END DERIVED_BASIS_SETS + &END FIT_KIND + ! number of procs can be assigned for every calcualtion + ! GROUP_PARTITION 4 4 2 + ! information for optimization + &OPTIMIZATION + MAX_FUN 20 + &END OPTIMIZATION + ! path to input files and directory for the QS calculations and the restart files + &TRAINING_FILES + INPUT_FILE_NAME H2O-ref.inp + &END TRAINING_FILES + &TRAINING_FILES + INPUT_FILE_NAME H2-ref.inp + &END TRAINING_FILES +&END OPTIMIZE_BASIS diff --git a/tests/QS/regtest-ot-1-vib/H2O-VIB-MS-INT-1.inp b/tests/QS/regtest-ot-1-vib/H2O-VIB-MS-INT-1.inp index 8dc229f1d2..c3f52a3e48 100644 --- a/tests/QS/regtest-ot-1-vib/H2O-VIB-MS-INT-1.inp +++ b/tests/QS/regtest-ot-1-vib/H2O-VIB-MS-INT-1.inp @@ -1,15 +1,39 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-VIB-MS-INT-1 + RUN_TYPE NORMAL_MODES +&END GLOBAL + +&VIBRATIONAL_ANALYSIS + DX 0.001 + INTENSITIES + NPROC_REP 4 + &MODE_SELECTIVE + ATOMS 2 3 + EPS_MAX_VAL 1.0E-5 + EPS_NORM 1.0E-4 + FREQUENCY 3300 + INITIAL_GUESS ATOMIC + LOWEST_FREQUENCY 0.0 + &END MODE_SELECTIVE + &PRINT + &PROGRAM_RUN_INFO ON + &END PROGRAM_RUN_INFO + &END PRINT +&END VIBRATIONAL_ANALYSIS + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL - &PRINT - &MOMENTS - &END - &END &MGRID CUTOFF 200 &END MGRID + &PRINT + &MOMENTS + &END MOMENTS + &END PRINT &QS EPS_DEFAULT 1.0E-8 &END QS @@ -27,9 +51,9 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -41,25 +65,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-VIB-MS-INT-1 - RUN_TYPE NORMAL_MODES - PRINT_LEVEL LOW -&END GLOBAL -&VIBRATIONAL_ANALYSIS - NPROC_REP 4 - DX 0.001 - INTENSITIES - &PRINT - &PROGRAM_RUN_INFO ON - &END - &END - &MODE_SELECTIVE - LOWEST_FREQUENCY 0.0 - FREQUENCY 3300 - ATOMS 2 3 - INITIAL_GUESS ATOMIC - EPS_NORM 1.0E-4 - EPS_MAX_VAL 1.0E-5 - &END -&END diff --git a/tests/QS/regtest-ot-1-vib/H2O-VIB-MS-INT-2.inp b/tests/QS/regtest-ot-1-vib/H2O-VIB-MS-INT-2.inp index 04d57abfbe..e6d8bd3992 100644 --- a/tests/QS/regtest-ot-1-vib/H2O-VIB-MS-INT-2.inp +++ b/tests/QS/regtest-ot-1-vib/H2O-VIB-MS-INT-2.inp @@ -1,15 +1,38 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-VIB-MS-INT-2 + RUN_TYPE NORMAL_MODES +&END GLOBAL + +&VIBRATIONAL_ANALYSIS + DX 0.001 + INTENSITIES + NPROC_REP 4 + &MODE_SELECTIVE + ATOMS 2 3 + EPS_MAX_VAL 1.0E-5 + EPS_NORM 1.0E-4 + FREQUENCY 3300 + INITIAL_GUESS ATOMIC + &END MODE_SELECTIVE + &PRINT + &PROGRAM_RUN_INFO ON + &END PROGRAM_RUN_INFO + &END PRINT +&END VIBRATIONAL_ANALYSIS + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL - &PRINT - &MOMENTS - &END - &END &MGRID CUTOFF 200 &END MGRID + &PRINT + &MOMENTS + &END MOMENTS + &END PRINT &QS EPS_DEFAULT 1.0E-8 &END QS @@ -27,9 +50,9 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -41,24 +64,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-VIB-MS-INT-2 - RUN_TYPE NORMAL_MODES - PRINT_LEVEL LOW -&END GLOBAL -&VIBRATIONAL_ANALYSIS - NPROC_REP 4 - DX 0.001 - INTENSITIES - &PRINT - &PROGRAM_RUN_INFO ON - &END - &END - &MODE_SELECTIVE - FREQUENCY 3300 - ATOMS 2 3 - INITIAL_GUESS ATOMIC - EPS_NORM 1.0E-4 - EPS_MAX_VAL 1.0E-5 - &END -&END diff --git a/tests/QS/regtest-ot-1-vib/dip-mixed.inp b/tests/QS/regtest-ot-1-vib/dip-mixed.inp index 8de201f26d..d7815bd541 100644 --- a/tests/QS/regtest-ot-1-vib/dip-mixed.inp +++ b/tests/QS/regtest-ot-1-vib/dip-mixed.inp @@ -1,28 +1,38 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT dip-mixed + RUN_TYPE ENERGY_FORCE + &TIMINGS + TIME_MPI + &END TIMINGS +&END GLOBAL + &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 2 3 -&END + FORCE_EVAL_ORDER 2 3 +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL - METHOD MIXED - &MIXED - &PRINT - &DIPOLE - &END - &END - MIXING_TYPE GENMIX - &GENERIC - MIXING_FUNCTION X+Y - VARIABLES X Y - &END GENERIC - GROUP_PARTITION 1 1 - &END + METHOD MIXED + &MIXED + GROUP_PARTITION 1 1 + MIXING_TYPE GENMIX + &GENERIC + MIXING_FUNCTION X+Y + VARIABLES X Y + &END GENERIC + &PRINT + &DIPOLE + &END DIPOLE + &END PRINT + &END MIXED &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - O -0.0005010000 1.5173980000 0.0000000000 - H 0.0944820000 0.5534860000 0.0000000000 - H 0.9013420000 1.8476590000 0.0000000000 + O -0.0005010000 1.5173980000 0.0000000000 + H 0.0944820000 0.5534860000 0.0000000000 + H 0.9013420000 1.8476590000 0.0000000000 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -34,6 +44,7 @@ &END KIND &END SUBSYS &END FORCE_EVAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -42,73 +53,38 @@ &MGRID CUTOFF 100 &END MGRID + &PRINT + &MOMENTS + &END MOMENTS + &END PRINT &QS - WF_INTERPOLATION ASPC EXTRAPOLATION_ORDER 3 + WF_INTERPOLATION ASPC &END QS &SCF - &OUTER_SCF - EPS_SCF 1.E-2 - MAX_SCF 5 - &END OUTER_SCF - SCF_GUESS ATOMIC - MAX_SCF 30 EPS_SCF 1.E-2 + MAX_SCF 30 + SCF_GUESS ATOMIC &OT T MINIMIZER DIIS N_DIIS 9 &END OT + &OUTER_SCF + EPS_SCF 1.E-2 + MAX_SCF 5 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL HCTH120 &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS - &END - &END &END DFT &END FORCE_EVAL + &FORCE_EVAL METHOD FIST &MM - &PRINT - &DIPOLE - &END - &END &FORCEFIELD - &NONBONDED - &GENPOT - ATOMS O O - FUNCTION A+B*EXP(-C*X) - VARIABLES X - PARAMETERS A B C - VALUES 0. 0.11 0.749685866 - RCUT 7. - RMIN 0. - RMAX 10. - &END GENPOT - &GENPOT - ATOMS H H - FUNCTION A+B*EXP(-C*X) - VARIABLES X - PARAMETERS A B C - VALUES 0. 0. 0. - RCUT 7. - RMIN 0. - RMAX 10. - &END GENPOT - &GENPOT - ATOMS O H - FUNCTION A+B*EXP(-C*X) - VARIABLES X - PARAMETERS A B C - VALUES 0. 0. 0. - RCUT 7. - RMIN 0. - RMAX 10. - &END GENPOT - &END NONBONDED &CHARGE ATOM O CHARGE 0.0 @@ -117,19 +93,47 @@ ATOM H CHARGE 0.0 &END CHARGE + &NONBONDED + &GENPOT + ATOMS O O + FUNCTION A+B*EXP(-C*X) + PARAMETERS A B C + RCUT 7. + RMAX 10. + RMIN 0. + VALUES 0. 0.11 0.749685866 + VARIABLES X + &END GENPOT + &GENPOT + ATOMS H H + FUNCTION A+B*EXP(-C*X) + PARAMETERS A B C + RCUT 7. + RMAX 10. + RMIN 0. + VALUES 0. 0. 0. + VARIABLES X + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION A+B*EXP(-C*X) + PARAMETERS A B C + RCUT 7. + RMAX 10. + RMIN 0. + VALUES 0. 0. 0. + VARIABLES X + &END GENPOT + &END NONBONDED &END FORCEFIELD &POISSON &EWALD EWALD_TYPE none &END EWALD &END POISSON + &PRINT + &DIPOLE + &END DIPOLE + &END PRINT &END MM &END FORCE_EVAL -&GLOBAL - PROJECT dip-mixed - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW - &TIMINGS - TIME_MPI - &END -&END GLOBAL diff --git a/tests/QS/regtest-ot-1-vib/vib-int-mixed.inp b/tests/QS/regtest-ot-1-vib/vib-int-mixed.inp index a78ece07b0..ca1be82c0d 100644 --- a/tests/QS/regtest-ot-1-vib/vib-int-mixed.inp +++ b/tests/QS/regtest-ot-1-vib/vib-int-mixed.inp @@ -1,28 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT vib-int-mixed + RUN_TYPE NORMAL_MODES +&END GLOBAL + &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 2 3 -&END + FORCE_EVAL_ORDER 2 3 +&END MULTIPLE_FORCE_EVALS + +&VIBRATIONAL_ANALYSIS + DX 0.001 + INTENSITIES + NPROC_REP 2 + &PRINT + &PROGRAM_RUN_INFO ON + &END PROGRAM_RUN_INFO + &END PRINT +&END VIBRATIONAL_ANALYSIS + &FORCE_EVAL - METHOD MIXED - &MIXED - &PRINT - &DIPOLE - &END - &END - MIXING_TYPE GENMIX - &GENERIC - MIXING_FUNCTION X+Y - VARIABLES X Y - &END GENERIC - GROUP_PARTITION 1 1 - &END + METHOD MIXED + &MIXED + GROUP_PARTITION 1 1 + MIXING_TYPE GENMIX + &GENERIC + MIXING_FUNCTION X+Y + VARIABLES X Y + &END GENERIC + &PRINT + &DIPOLE + &END DIPOLE + &END PRINT + &END MIXED &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - O -0.0005010000 1.5173980000 0.0000000000 - H 0.0944820000 0.5534860000 0.0000000000 - H 0.9013420000 1.8476590000 0.0000000000 + O -0.0005010000 1.5173980000 0.0000000000 + H 0.0944820000 0.5534860000 0.0000000000 + H 0.9013420000 1.8476590000 0.0000000000 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -34,6 +51,7 @@ &END KIND &END SUBSYS &END FORCE_EVAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -42,72 +60,37 @@ &MGRID CUTOFF 100 &END MGRID + &PRINT + &MOMENTS + &END MOMENTS + &END PRINT &QS WF_INTERPOLATION USE_GUESS &END QS &SCF - &OUTER_SCF - EPS_SCF 1.E-2 - MAX_SCF 5 - &END OUTER_SCF - SCF_GUESS ATOMIC - MAX_SCF 30 EPS_SCF 1.E-2 + MAX_SCF 30 + SCF_GUESS ATOMIC &OT T MINIMIZER DIIS N_DIIS 9 &END OT + &OUTER_SCF + EPS_SCF 1.E-2 + MAX_SCF 5 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL HCTH120 &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS - &END - &END &END DFT &END FORCE_EVAL + &FORCE_EVAL METHOD FIST &MM - &PRINT - &DIPOLE - &END - &END &FORCEFIELD - &NONBONDED - &GENPOT - ATOMS O O - FUNCTION A+B*EXP(-C*X) - VARIABLES X - PARAMETERS A B C - VALUES 0. 0.11 0.749685866 - RCUT 7. - RMIN 0. - RMAX 10. - &END GENPOT - &GENPOT - ATOMS H H - FUNCTION A+B*EXP(-C*X) - VARIABLES X - PARAMETERS A B C - VALUES 0. 0. 0. - RCUT 7. - RMIN 0. - RMAX 10. - &END GENPOT - &GENPOT - ATOMS O H - FUNCTION A+B*EXP(-C*X) - VARIABLES X - PARAMETERS A B C - VALUES 0. 0. 0. - RCUT 7. - RMIN 0. - RMAX 10. - &END GENPOT - &END NONBONDED &CHARGE ATOM O CHARGE 0.0 @@ -116,25 +99,47 @@ ATOM H CHARGE 0.0 &END CHARGE + &NONBONDED + &GENPOT + ATOMS O O + FUNCTION A+B*EXP(-C*X) + PARAMETERS A B C + RCUT 7. + RMAX 10. + RMIN 0. + VALUES 0. 0.11 0.749685866 + VARIABLES X + &END GENPOT + &GENPOT + ATOMS H H + FUNCTION A+B*EXP(-C*X) + PARAMETERS A B C + RCUT 7. + RMAX 10. + RMIN 0. + VALUES 0. 0. 0. + VARIABLES X + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION A+B*EXP(-C*X) + PARAMETERS A B C + RCUT 7. + RMAX 10. + RMIN 0. + VALUES 0. 0. 0. + VARIABLES X + &END GENPOT + &END NONBONDED &END FORCEFIELD &POISSON &EWALD EWALD_TYPE none &END EWALD &END POISSON + &PRINT + &DIPOLE + &END DIPOLE + &END PRINT &END MM &END FORCE_EVAL -&GLOBAL - PROJECT vib-int-mixed - RUN_TYPE NORMAL_MODES - PRINT_LEVEL LOW -&END GLOBAL -&VIBRATIONAL_ANALYSIS - NPROC_REP 2 - DX 0.001 - INTENSITIES - &PRINT - &PROGRAM_RUN_INFO ON - &END - &END -&END diff --git a/tests/QS/regtest-ot-1-vib/vib-mixed.inp b/tests/QS/regtest-ot-1-vib/vib-mixed.inp index 79ad18cc8a..4be5012874 100644 --- a/tests/QS/regtest-ot-1-vib/vib-mixed.inp +++ b/tests/QS/regtest-ot-1-vib/vib-mixed.inp @@ -1,24 +1,35 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT vib-mixed + RUN_TYPE VIBRATIONAL_ANALYSIS +&END GLOBAL + &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 2 3 -&END + FORCE_EVAL_ORDER 2 3 +&END MULTIPLE_FORCE_EVALS + +&VIBRATIONAL_ANALYSIS + NPROC_REP 4 +&END VIBRATIONAL_ANALYSIS + &FORCE_EVAL - METHOD MIXED - &MIXED - MIXING_TYPE GENMIX - &GENERIC - MIXING_FUNCTION X+Y - VARIABLES X Y - &END GENERIC - GROUP_PARTITION 3 1 - &END + METHOD MIXED + &MIXED + GROUP_PARTITION 3 1 + MIXING_TYPE GENMIX + &GENERIC + MIXING_FUNCTION X+Y + VARIABLES X Y + &END GENERIC + &END MIXED &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - O -0.0005010000 1.5173980000 0.0000000000 - H 0.0944820000 0.5534860000 0.0000000000 - H 0.9013420000 1.8476590000 0.0000000000 + O -0.0005010000 1.5173980000 0.0000000000 + H 0.0944820000 0.5534860000 0.0000000000 + H 0.9013420000 1.8476590000 0.0000000000 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -30,6 +41,7 @@ &END KIND &END SUBSYS &END FORCE_EVAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -39,21 +51,21 @@ CUTOFF 100 &END MGRID &QS - WF_INTERPOLATION ASPC EXTRAPOLATION_ORDER 3 + WF_INTERPOLATION ASPC &END QS &SCF - &OUTER_SCF - EPS_SCF 1.E-2 - MAX_SCF 5 - &END OUTER_SCF - SCF_GUESS ATOMIC - MAX_SCF 30 EPS_SCF 1.E-2 + MAX_SCF 30 + SCF_GUESS ATOMIC &OT T MINIMIZER DIIS N_DIIS 9 &END OT + &OUTER_SCF + EPS_SCF 1.E-2 + MAX_SCF 5 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL HCTH120 @@ -61,42 +73,11 @@ &END XC &END DFT &END FORCE_EVAL + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &NONBONDED - &GENPOT - ATOMS O O - FUNCTION A+B*EXP(-C*X) - VARIABLES X - PARAMETERS A B C - VALUES 0. 0.11 0.749685866 - RCUT 7. - RMIN 0. - RMAX 10. - &END GENPOT - &GENPOT - ATOMS H H - FUNCTION A+B*EXP(-C*X) - VARIABLES X - PARAMETERS A B C - VALUES 0. 0. 0. - RCUT 7. - RMIN 0. - RMAX 10. - &END GENPOT - &GENPOT - ATOMS O H - FUNCTION A+B*EXP(-C*X) - VARIABLES X - PARAMETERS A B C - VALUES 0. 0. 0. - RCUT 7. - RMIN 0. - RMAX 10. - &END GENPOT - &END NONBONDED &CHARGE ATOM O CHARGE 0.0 @@ -105,6 +86,38 @@ ATOM H CHARGE 0.0 &END CHARGE + &NONBONDED + &GENPOT + ATOMS O O + FUNCTION A+B*EXP(-C*X) + PARAMETERS A B C + RCUT 7. + RMAX 10. + RMIN 0. + VALUES 0. 0.11 0.749685866 + VARIABLES X + &END GENPOT + &GENPOT + ATOMS H H + FUNCTION A+B*EXP(-C*X) + PARAMETERS A B C + RCUT 7. + RMAX 10. + RMIN 0. + VALUES 0. 0. 0. + VARIABLES X + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION A+B*EXP(-C*X) + PARAMETERS A B C + RCUT 7. + RMAX 10. + RMIN 0. + VALUES 0. 0. 0. + VARIABLES X + &END GENPOT + &END NONBONDED &END FORCEFIELD &POISSON &EWALD @@ -113,11 +126,3 @@ &END POISSON &END MM &END FORCE_EVAL -&GLOBAL - PROJECT vib-mixed - RUN_TYPE VIBRATIONAL_ANALYSIS - PRINT_LEVEL LOW -&END GLOBAL -&VIBRATIONAL_ANALYSIS - NPROC_REP 4 -&END VIBRATIONAL_ANALYSIS diff --git a/tests/QS/regtest-ot-1/Ar-14.inp b/tests/QS/regtest-ot-1/Ar-14.inp index 31bb7b97a4..f8b4e8b553 100644 --- a/tests/QS/regtest-ot-1/Ar-14.inp +++ b/tests/QS/regtest-ot-1/Ar-14.inp @@ -1,3 +1,7 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT Ar14 +&END GLOBAL &FORCE_EVAL METHOD Quickstep @@ -28,7 +32,7 @@ ABC 4.0 5.0 6.0 &END CELL &COORD - Ar 0.000000 0.000000 0.000000 + Ar 0.000000 0.000000 0.000000 &END COORD &KIND Ar BASIS_SET DZVP-GTH-BLYP @@ -36,7 +40,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Ar14 - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-ot-1/Ar-15.inp b/tests/QS/regtest-ot-1/Ar-15.inp index d8f7d55843..d3bf37fd00 100644 --- a/tests/QS/regtest-ot-1/Ar-15.inp +++ b/tests/QS/regtest-ot-1/Ar-15.inp @@ -1,5 +1,8 @@ -#CPQA DEPENDS Ar-14.inp +&GLOBAL + PRINT_LEVEL MEDIUM +&END GLOBAL +#CPQA DEPENDS Ar-14.inp &FORCE_EVAL METHOD Quickstep &DFT @@ -31,7 +34,7 @@ ABC 4.0 5.0 6.0 &END CELL &COORD - Ar 0.000000 0.000000 0.000000 + Ar 0.000000 0.000000 0.000000 &END COORD &KIND Ar BASIS_SET DZVP-GTH-BLYP @@ -39,7 +42,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL - -&GLOBAL - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-ot-1/Ar-16.inp b/tests/QS/regtest-ot-1/Ar-16.inp index 7f6a759b1f..0e435af53c 100644 --- a/tests/QS/regtest-ot-1/Ar-16.inp +++ b/tests/QS/regtest-ot-1/Ar-16.inp @@ -1,3 +1,7 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT Ar16 +&END GLOBAL &FORCE_EVAL METHOD Quickstep @@ -13,8 +17,8 @@ &SCF EPS_DIIS 0.1 EPS_SCF 1.0E-6 - MAX_DIIS 4 IGNORE_CONVERGENCE_FAILURE + MAX_DIIS 4 MAX_SCF 3 SCF_GUESS atomic &END SCF @@ -28,7 +32,7 @@ ABC 4.0 5.0 6.0 &END CELL &COORD - Ar 0.000000 0.000000 0.000000 + Ar 0.000000 0.000000 0.000000 &END COORD &KIND Ar BASIS_SET DZVP-GTH-BLYP @@ -36,7 +40,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Ar16 - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-ot-1/Ar-17.inp b/tests/QS/regtest-ot-1/Ar-17.inp index 0a9d400544..ab25d030a8 100644 --- a/tests/QS/regtest-ot-1/Ar-17.inp +++ b/tests/QS/regtest-ot-1/Ar-17.inp @@ -1,5 +1,8 @@ -#CPQA DEPENDS Ar-16.inp +&GLOBAL + PRINT_LEVEL MEDIUM +&END GLOBAL +#CPQA DEPENDS Ar-16.inp &FORCE_EVAL METHOD Quickstep &DFT @@ -17,8 +20,8 @@ MAX_SCF 5 SCF_GUESS RESTART &OT ON - LINESEARCH GOLD GOLD_TARGET 0.1 + LINESEARCH GOLD MINIMIZER SD PRECONDITIONER NONE &END OT @@ -33,7 +36,7 @@ ABC 4.0 5.0 6.0 &END CELL &COORD - Ar 0.000000 0.000000 0.000000 + Ar 0.000000 0.000000 0.000000 &END COORD &KIND Ar BASIS_SET DZVP-GTH-BLYP @@ -41,7 +44,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL - -&GLOBAL - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-ot-1/Ar-18.inp b/tests/QS/regtest-ot-1/Ar-18.inp index afed857ce7..ab81b50699 100644 --- a/tests/QS/regtest-ot-1/Ar-18.inp +++ b/tests/QS/regtest-ot-1/Ar-18.inp @@ -1,3 +1,7 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT Ar18 +&END GLOBAL &FORCE_EVAL METHOD Quickstep @@ -13,8 +17,8 @@ &SCF EPS_DIIS 0.1 EPS_SCF 1.0E-6 - MAX_DIIS 4 IGNORE_CONVERGENCE_FAILURE + MAX_DIIS 4 MAX_SCF 3 SCF_GUESS atomic &END SCF @@ -28,7 +32,7 @@ ABC 4.0 5.0 6.0 &END CELL &COORD - Ar 0.000000 0.000000 0.000000 + Ar 0.000000 0.000000 0.000000 &END COORD &KIND Ar BASIS_SET DZVP-GTH-BLYP @@ -36,7 +40,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Ar18 - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-ot-1/Ar-19.inp b/tests/QS/regtest-ot-1/Ar-19.inp index 834bbc8fa5..326b653a56 100644 --- a/tests/QS/regtest-ot-1/Ar-19.inp +++ b/tests/QS/regtest-ot-1/Ar-19.inp @@ -1,5 +1,8 @@ -#CPQA DEPENDS Ar-18.inp +&GLOBAL + PRINT_LEVEL MEDIUM +&END GLOBAL +#CPQA DEPENDS Ar-18.inp &FORCE_EVAL METHOD Quickstep &DFT @@ -31,7 +34,7 @@ ABC 4.0 5.0 6.0 &END CELL &COORD - Ar 0.000000 0.000000 0.000000 + Ar 0.000000 0.000000 0.000000 &END COORD &KIND Ar BASIS_SET DZVP-GTH-BLYP @@ -39,7 +42,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL - -&GLOBAL - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-ot-1/Ar-20.inp b/tests/QS/regtest-ot-1/Ar-20.inp index f46f45696e..22fe699b0a 100644 --- a/tests/QS/regtest-ot-1/Ar-20.inp +++ b/tests/QS/regtest-ot-1/Ar-20.inp @@ -1,3 +1,7 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT Ar20 +&END GLOBAL &FORCE_EVAL METHOD Quickstep @@ -28,7 +32,7 @@ ABC 4.0 5.0 6.0 &END CELL &COORD - Ar 0.000000 0.000000 0.000000 + Ar 0.000000 0.000000 0.000000 &END COORD &KIND Ar BASIS_SET DZVP-GTH-BLYP @@ -36,7 +40,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Ar20 - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-ot-1/Ar-21.inp b/tests/QS/regtest-ot-1/Ar-21.inp index 8893c80803..b98f086643 100644 --- a/tests/QS/regtest-ot-1/Ar-21.inp +++ b/tests/QS/regtest-ot-1/Ar-21.inp @@ -1,5 +1,8 @@ -#CPQA DEPENDS Ar-20.inp +&GLOBAL + PRINT_LEVEL MEDIUM +&END GLOBAL +#CPQA DEPENDS Ar-20.inp &FORCE_EVAL METHOD Quickstep &DFT @@ -32,7 +35,7 @@ ABC 4.0 5.0 6.0 &END CELL &COORD - Ar 0.000000 0.000000 0.000000 + Ar 0.000000 0.000000 0.000000 &END COORD &KIND Ar BASIS_SET DZVP-GTH-BLYP @@ -40,7 +43,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL - -&GLOBAL - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-ot-1/H2-1.inp b/tests/QS/regtest-ot-1/H2-1.inp index a0c1fc5120..d5b670e32f 100644 --- a/tests/QS/regtest-ot-1/H2-1.inp +++ b/tests/QS/regtest-ot-1/H2-1.inp @@ -1,9 +1,13 @@ +&GLOBAL + PROJECT H2-1 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 240 NGRIDS 1 @@ -29,8 +33,8 @@ ABC 6.0 4.0 4.0 &END CELL &COORD - H 0.0 0.0 0.0 - H 3.0 0.0 0.0 + H 0.0 0.0 0.0 + H 3.0 0.0 0.0 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -38,6 +42,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2-1 -&END GLOBAL diff --git a/tests/QS/regtest-ot-1/H2-2.inp b/tests/QS/regtest-ot-1/H2-2.inp index 85394d8b6a..a02b7d98f9 100644 --- a/tests/QS/regtest-ot-1/H2-2.inp +++ b/tests/QS/regtest-ot-1/H2-2.inp @@ -1,9 +1,13 @@ +&GLOBAL + PROJECT H2-2 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 240 NGRIDS 1 @@ -29,8 +33,8 @@ ABC 6.0 4.0 4.0 &END CELL &COORD - H 0.0 0.0 0.0 - H 3.0 0.0 0.0 + H 0.0 0.0 0.0 + H 3.0 0.0 0.0 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -38,6 +42,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2-2 -&END GLOBAL diff --git a/tests/QS/regtest-ot-1/H2-3.inp b/tests/QS/regtest-ot-1/H2-3.inp index ecb87aa802..4c1219a9e7 100644 --- a/tests/QS/regtest-ot-1/H2-3.inp +++ b/tests/QS/regtest-ot-1/H2-3.inp @@ -1,9 +1,13 @@ +&GLOBAL + PROJECT H2-3 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 240 NGRIDS 1 @@ -29,8 +33,8 @@ ABC 6.0 4.0 4.0 &END CELL &COORD - H 0.0 0.0 0.0 - H 3.0 0.0 0.0 + H 0.0 0.0 0.0 + H 3.0 0.0 0.0 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -38,6 +42,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2-3 -&END GLOBAL diff --git a/tests/QS/regtest-ot-1/H2O-10.inp b/tests/QS/regtest-ot-1/H2O-10.inp index 2f306f64bc..c95b0a8994 100644 --- a/tests/QS/regtest-ot-1/H2O-10.inp +++ b/tests/QS/regtest-ot-1/H2O-10.inp @@ -1,12 +1,16 @@ -#CPQA DEPENDS H2O-9.inp +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_OT_LSD +&END GLOBAL +#CPQA DEPENDS H2O-9.inp &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL CHARGE +1 LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID @@ -33,9 +37,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -47,7 +51,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_OT_LSD - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-1/H2O-7.inp b/tests/QS/regtest-ot-1/H2O-7.inp index 24462918d2..ff6221758a 100644 --- a/tests/QS/regtest-ot-1/H2O-7.inp +++ b/tests/QS/regtest-ot-1/H2O-7.inp @@ -1,11 +1,15 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_OT_LSD +&END GLOBAL &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL CHARGE +1 LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID @@ -29,9 +33,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -43,7 +47,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_OT_LSD - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-1/H2O-8.inp b/tests/QS/regtest-ot-1/H2O-8.inp index cdc48f7878..d7a88ba9aa 100644 --- a/tests/QS/regtest-ot-1/H2O-8.inp +++ b/tests/QS/regtest-ot-1/H2O-8.inp @@ -1,12 +1,16 @@ -#CPQA DEPENDS H2O-7.inp +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_OT_LSD +&END GLOBAL +#CPQA DEPENDS H2O-7.inp &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL CHARGE +1 LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID @@ -19,8 +23,8 @@ MAX_SCF 20 SCF_GUESS RESTART &OT ON - LINESEARCH GOLD GOLD_TARGET 0.1 + LINESEARCH GOLD ROTATION &END OT &END SCF @@ -34,9 +38,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -48,7 +52,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_OT_LSD - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-1/H2O-9.inp b/tests/QS/regtest-ot-1/H2O-9.inp index 8a4937dd2f..d1c167aa17 100644 --- a/tests/QS/regtest-ot-1/H2O-9.inp +++ b/tests/QS/regtest-ot-1/H2O-9.inp @@ -1,12 +1,16 @@ -#CPQA DEPENDS H2O-8.inp +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_OT_LSD +&END GLOBAL +#CPQA DEPENDS H2O-8.inp &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL CHARGE +1 LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID @@ -33,9 +37,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -47,7 +51,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_OT_LSD - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-1/H2O-OT-1.inp b/tests/QS/regtest-ot-1/H2O-OT-1.inp index 5fb4a0105b..02ed78c43b 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-1.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-1.inp @@ -1,5 +1,19 @@ -#CPQA DEPENDS H2O.inp +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_OT + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 5 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &END MD +&END MOTION + +#CPQA DEPENDS H2O.inp &FORCE_EVAL METHOD Quickstep &DFT @@ -28,9 +42,9 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -42,16 +56,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_OT - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 5 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-ot-1/H2O-OT-2.inp b/tests/QS/regtest-ot-1/H2O-OT-2.inp index 91b3908876..72d7bded8b 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-2.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-2.inp @@ -1,5 +1,19 @@ -#CPQA DEPENDS H2O-OT-1.inp +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_OT + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 5 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &END MD +&END MOTION + +#CPQA DEPENDS H2O-OT-1.inp &FORCE_EVAL METHOD Quickstep &DFT @@ -29,9 +43,9 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -43,16 +57,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_OT - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 5 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-ot-1/H2O-OT-3.inp b/tests/QS/regtest-ot-1/H2O-OT-3.inp index 7f346922da..bd9f793c74 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-3.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-3.inp @@ -1,5 +1,26 @@ -#CPQA DEPENDS H2O-OT-2.inp +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_OT + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 3 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &END MD + &PRINT + &RESTART + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION + +#CPQA DEPENDS H2O-OT-2.inp &FORCE_EVAL METHOD Quickstep &DFT @@ -30,9 +51,9 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -44,23 +65,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_OT - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 3 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &END MD - &PRINT - &RESTART - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/QS/regtest-ot-1/H2O-OT-4.inp b/tests/QS/regtest-ot-1/H2O-OT-4.inp index d6f0c269af..d2308d3902 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-4.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-4.inp @@ -1,5 +1,30 @@ -#CPQA DEPENDS H2O-OT-3.inp +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_OT + RUN_TYPE MD +&END GLOBAL +&EXT_RESTART + EXTERNAL_FILE H2O_OT-1.restart + RESTART_BAROSTAT .FALSE. + RESTART_BAROSTAT_THERMOSTAT .FALSE. + RESTART_CELL .FALSE. + RESTART_POS + RESTART_RANDOMG .FALSE. + RESTART_THERMOSTAT .FALSE. + RESTART_VEL +&END EXT_RESTART + +&MOTION + &MD + ENSEMBLE NVE + STEPS 3 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &END MD +&END MOTION + +#CPQA DEPENDS H2O-OT-3.inp &FORCE_EVAL METHOD Quickstep &DFT @@ -28,9 +53,9 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -42,26 +67,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_OT - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 3 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &END MD -&END MOTION -&EXT_RESTART - EXTERNAL_FILE H2O_OT-1.restart - RESTART_BAROSTAT .FALSE. - RESTART_BAROSTAT_THERMOSTAT .FALSE. - RESTART_CELL .FALSE. - RESTART_THERMOSTAT .FALSE. - RESTART_POS - RESTART_RANDOMG .FALSE. - RESTART_VEL -&END diff --git a/tests/QS/regtest-ot-1/H2O-OT-5.inp b/tests/QS/regtest-ot-1/H2O-OT-5.inp index f9a0a95ae1..427fd09862 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-5.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-5.inp @@ -1,5 +1,9 @@ -#CPQA DEPENDS H2O-OT-4.inp +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_OT +&END GLOBAL +#CPQA DEPENDS H2O-OT-4.inp &FORCE_EVAL METHOD Quickstep &DFT @@ -29,9 +33,9 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -43,7 +47,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_OT - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-1/H2O-OT-ASPC-1.inp b/tests/QS/regtest-ot-1/H2O-OT-ASPC-1.inp index e45d1092b3..65153e9960 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-ASPC-1.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-ASPC-1.inp @@ -1,3 +1,21 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_OT_ASPC + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE LANGEVIN + STEPS 5 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &LANGEVIN + GAMMA 0.000 + SHADOW_GAMMA 0.001 + &END LANGEVIN + &END MD +&END MOTION &FORCE_EVAL METHOD Quickstep @@ -29,9 +47,9 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -43,20 +61,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_OT_ASPC - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE LANGEVIN - STEPS 5 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &LANGEVIN - GAMMA 0.000 - SHADOW_GAMMA 0.001 - &END - &END MD -&END MOTION diff --git a/tests/QS/regtest-ot-1/H2O-OT-ASPC-2.inp b/tests/QS/regtest-ot-1/H2O-OT-ASPC-2.inp index 97544339b8..231e1e64dc 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-ASPC-2.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-ASPC-2.inp @@ -1,5 +1,23 @@ -#CPQA DEPENDS H2O-OT-ASPC-1.inp +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_OT_ASPC + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE LANGEVIN + STEPS 5 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &LANGEVIN + GAMMA 0.000 + SHADOW_GAMMA 0.001 + &END LANGEVIN + &END MD +&END MOTION + +#CPQA DEPENDS H2O-OT-ASPC-1.inp &FORCE_EVAL METHOD Quickstep &DFT @@ -32,9 +50,9 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -46,20 +64,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_OT_ASPC - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE LANGEVIN - STEPS 5 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &LANGEVIN - GAMMA 0.000 - SHADOW_GAMMA 0.001 - &END - &END MD -&END MOTION diff --git a/tests/QS/regtest-ot-1/H2O-OT-ASPC-3.inp b/tests/QS/regtest-ot-1/H2O-OT-ASPC-3.inp index 2135a5a839..cffa19cb67 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-ASPC-3.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-ASPC-3.inp @@ -1,5 +1,23 @@ -#CPQA DEPENDS H2O-OT-ASPC-2.inp +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_OT_ASPC + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE LANGEVIN + STEPS 5 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &LANGEVIN + GAMMA 0.000 + SHADOW_GAMMA 0.001 + &END LANGEVIN + &END MD +&END MOTION + +#CPQA DEPENDS H2O-OT-ASPC-2.inp &FORCE_EVAL METHOD Quickstep &DFT @@ -31,9 +49,9 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -45,20 +63,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_OT_ASPC - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE LANGEVIN - STEPS 5 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &LANGEVIN - GAMMA 0.000 - SHADOW_GAMMA 0.001 - &END - &END MD -&END MOTION diff --git a/tests/QS/regtest-ot-1/H2O-OT-ASPC-4.inp b/tests/QS/regtest-ot-1/H2O-OT-ASPC-4.inp index 13082c1960..7f71a131c1 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-ASPC-4.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-ASPC-4.inp @@ -1,5 +1,23 @@ -#CPQA DEPENDS H2O-OT-ASPC-3.inp +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_OT_ASPC + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE LANGEVIN + STEPS 5 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &LANGEVIN + GAMMA 0.000 + SHADOW_GAMMA 0.001 + &END LANGEVIN + &END MD +&END MOTION + +#CPQA DEPENDS H2O-OT-ASPC-3.inp &FORCE_EVAL METHOD Quickstep &DFT @@ -24,10 +42,10 @@ MINIMIZER DIIS &END OT &PRINT - &RESTART - FILENAME =RESTART - &END - &END + &RESTART + FILENAME =RESTART + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL Pade @@ -39,9 +57,9 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -53,20 +71,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_OT_ASPC - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE LANGEVIN - STEPS 5 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &LANGEVIN - GAMMA 0.000 - SHADOW_GAMMA 0.001 - &END - &END MD -&END MOTION diff --git a/tests/QS/regtest-ot-1/H2O-OT-ASPC-5.inp b/tests/QS/regtest-ot-1/H2O-OT-ASPC-5.inp index 6834e1438a..728f7b9b58 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-ASPC-5.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-ASPC-5.inp @@ -1,5 +1,30 @@ -#CPQA DEPENDS H2O-OT-ASPC-4.inp +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_OT_ASPC + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE LANGEVIN + STEPS 5 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &LANGEVIN + GAMMA 0.0001 + SHADOW_GAMMA 0.01 + &END LANGEVIN + &END MD + &PRINT + &RESTART + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END MOTION + +#CPQA DEPENDS H2O-OT-ASPC-4.inp &FORCE_EVAL METHOD Quickstep &DFT @@ -22,21 +47,21 @@ &END OT &PRINT &RESTART - FILENAME =SCF_RESTART - BACKUP_COPIES 0 - &END + BACKUP_COPIES 0 + FILENAME =SCF_RESTART + &END RESTART &RESTART_HISTORY - &EACH - __ROOT__ 1 - MD 1 - QS_SCF 0 - &END - LOG_PRINT_KEY - ADD_LAST NUMERIC - FILENAME =RESTART - BACKUP_COPIES 4 - &END - &END + ADD_LAST NUMERIC + BACKUP_COPIES 4 + FILENAME =RESTART + LOG_PRINT_KEY + &EACH + __ROOT__ 1 + MD 1 + QS_SCF 0 + &END EACH + &END RESTART_HISTORY + &END PRINT &END SCF &XC &XC_FUNCTIONAL Pade @@ -48,9 +73,9 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -62,27 +87,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_OT_ASPC - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE LANGEVIN - STEPS 5 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &LANGEVIN - GAMMA 0.0001 - SHADOW_GAMMA 0.01 - &END - &END MD - &PRINT - &RESTART - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/QS/regtest-ot-1/H2O-OT-ASPC-6.inp b/tests/QS/regtest-ot-1/H2O-OT-ASPC-6.inp index b5ee7192a4..36dd5bb6f9 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-ASPC-6.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-ASPC-6.inp @@ -1,5 +1,27 @@ -#CPQA DEPENDS H2O-OT-ASPC-5.inp +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_OT_ASPC + RUN_TYPE MD +&END GLOBAL +&EXT_RESTART + RESTART_FILE_NAME H2O_OT_ASPC-1.restart +&END EXT_RESTART + +&MOTION + &MD + ENSEMBLE LANGEVIN + STEPS 5 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &LANGEVIN + GAMMA 0.0001 + SHADOW_GAMMA 0.01 + &END LANGEVIN + &END MD +&END MOTION + +#CPQA DEPENDS H2O-OT-ASPC-5.inp &FORCE_EVAL METHOD Quickstep &DFT @@ -16,18 +38,18 @@ &END QS &SCF EPS_SCF 1.0E-6 + EPS_SCF_HIST 1.0E-5 IGNORE_CONVERGENCE_FAILURE MAX_SCF 5 - EPS_SCF_HIST 1.0E-5 MAX_SCF_HIST 2 SCF_GUESS HISTORY_RESTART + &OT ON + MINIMIZER DIIS + &END OT &OUTER_SCF EPS_SCF 1.0E-6 MAX_SCF 10 &END OUTER_SCF - &OT ON - MINIMIZER DIIS - &END OT &PRINT &RESTART_HISTORY LOG_PRINT_KEY @@ -44,9 +66,9 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -58,23 +80,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_OT_ASPC - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE LANGEVIN - STEPS 5 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &LANGEVIN - GAMMA 0.0001 - SHADOW_GAMMA 0.01 - &END - &END MD -&END MOTION -&EXT_RESTART - RESTART_FILE_NAME H2O_OT_ASPC-1.restart -&END EXT_RESTART diff --git a/tests/QS/regtest-ot-1/H2O-broyden-1.inp b/tests/QS/regtest-ot-1/H2O-broyden-1.inp index 1637e2d3db..5d440e30d7 100644 --- a/tests/QS/regtest-ot-1/H2O-broyden-1.inp +++ b/tests/QS/regtest-ot-1/H2O-broyden-1.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-broyden + RUN_TYPE ENERGY +&END GLOBAL &FORCE_EVAL METHOD Quickstep @@ -11,16 +16,16 @@ EPS_DEFAULT 1.0E-8 &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-4 MAX_SCF 20 + SCF_GUESS ATOMIC &OT MINIMIZER BROYDEN - &END + &END OT &OUTER_SCF EPS_SCF 1.0E-4 MAX_SCF 6 - &END + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL Pade @@ -32,9 +37,9 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -46,8 +51,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-broyden - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-1/H2O-broyden-2.inp b/tests/QS/regtest-ot-1/H2O-broyden-2.inp index ad917c6990..72c1cf0734 100644 --- a/tests/QS/regtest-ot-1/H2O-broyden-2.inp +++ b/tests/QS/regtest-ot-1/H2O-broyden-2.inp @@ -1,5 +1,18 @@ -#CPQA DEPENDS H2O-broyden-1.inp +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-broyden + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300 + &END MD +&END MOTION + +#CPQA DEPENDS H2O-broyden-1.inp &FORCE_EVAL METHOD Quickstep &DFT @@ -12,16 +25,16 @@ EPS_DEFAULT 1.0E-8 &END QS &SCF - SCF_GUESS RESTART EPS_SCF 1.0E-5 MAX_SCF 20 + SCF_GUESS RESTART &OT MINIMIZER BROYDEN - &END + &END OT &OUTER_SCF EPS_SCF 1.0E-5 MAX_SCF 6 - &END + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL Pade @@ -33,9 +46,9 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -47,15 +60,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-broyden - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - STEPS 2 - ENSEMBLE NVE - TEMPERATURE 300 - &END -&END diff --git a/tests/QS/regtest-ot-1/H2O-bs_input.inp b/tests/QS/regtest-ot-1/H2O-bs_input.inp index d954271933..56ce1611a3 100644 --- a/tests/QS/regtest-ot-1/H2O-bs_input.inp +++ b/tests/QS/regtest-ot-1/H2O-bs_input.inp @@ -1,3 +1,18 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-bs_input + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 5 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -23,68 +38,55 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H - &BASIS - # Basis set name: DZVP-GTH-PADE for symbol: H - # Basis set read from the basis set filename: BASIS_SET - 2 - 1 0 0 4 2 - 8.3744350009 -0.0238943732 0. - 1.805868146 -0.1397943259 0. - 0.4852531032 -0.2530970874 0. - 0.1658235797 -0.6955307423 1. - 2 1 1 1 1 - 0.7 1. - &END BASIS - POTENTIAL GTH - &POTENTIAL - # Potential name: GTH-PADE-Q1 for symbol: H - # Potential read from the potential filename: POTENTIAL - 1 - 0.2 2 -4.1802368 0.72507482 - 0 - &END POTENTIAL + POTENTIAL GTH + &BASIS + # Basis set name: DZVP-GTH-PADE for symbol: H + # Basis set read from the basis set filename: BASIS_SET + 2 + 1 0 0 4 2 + 8.3744350009 -0.0238943732 0. + 1.805868146 -0.1397943259 0. + 0.4852531032 -0.2530970874 0. + 0.1658235797 -0.6955307423 1. + 2 1 1 1 1 + 0.7 1. + &END BASIS + &POTENTIAL + # Potential name: GTH-PADE-Q1 for symbol: H + # Potential read from the potential filename: POTENTIAL + 1 + 0.2 2 -4.1802368 0.72507482 + 0 + &END POTENTIAL &END KIND &KIND O - &BASIS - # Basis set name: DZVP-GTH-PADE for symbol: O - # Basis set read from the basis set filename: BASIS_SET - 2 - 2 0 1 4 2 2 - 8.3044042305 0.1510163077 0. -0.0995678047 0. - 2.4579452461 -0.0393193874 0. -0.3011430914 0. - 0.7597363524 -0.6971729792 0. -0.475085273 0. - 0.2136387585 -0.3841125601 1. -0.3798775565 1. - 3 2 2 1 1 - 0.8 1. - &END BASIS - POTENTIAL GTH - &POTENTIAL - # Potential name: GTH-PADE-Q6 for symbol: O - # Potential read from the potential filename: POTENTIAL - 2 4 - 0.24762086 2 -16.58031797 2.39570092 - 2 - 0.22178614 1 18.26691718 - 0.2568289 0 - &END POTENTIAL + POTENTIAL GTH + &BASIS + # Basis set name: DZVP-GTH-PADE for symbol: O + # Basis set read from the basis set filename: BASIS_SET + 2 + 2 0 1 4 2 2 + 8.3044042305 0.1510163077 0. -0.0995678047 0. + 2.4579452461 -0.0393193874 0. -0.3011430914 0. + 0.7597363524 -0.6971729792 0. -0.475085273 0. + 0.2136387585 -0.3841125601 1. -0.3798775565 1. + 3 2 2 1 1 + 0.8 1. + &END BASIS + &POTENTIAL + # Potential name: GTH-PADE-Q6 for symbol: O + # Potential read from the potential filename: POTENTIAL + 2 4 + 0.24762086 2 -16.58031797 2.39570092 + 2 + 0.22178614 1 18.26691718 + 0.2568289 0 + &END POTENTIAL &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-bs_input - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 5 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-ot-1/H2O-inverse_up.inp b/tests/QS/regtest-ot-1/H2O-inverse_up.inp index c4873cb40a..02ecf6d2be 100644 --- a/tests/QS/regtest-ot-1/H2O-inverse_up.inp +++ b/tests/QS/regtest-ot-1/H2O-inverse_up.inp @@ -1,3 +1,21 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_OT_ASPC + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE LANGEVIN + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &LANGEVIN + GAMMA 0.000 + SHADOW_GAMMA 0.001 + &END LANGEVIN + &END MD +&END MOTION &FORCE_EVAL METHOD Quickstep @@ -30,9 +48,9 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -44,20 +62,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_OT_ASPC - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE LANGEVIN - STEPS 2 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &LANGEVIN - GAMMA 0.000 - SHADOW_GAMMA 0.001 - &END - &END MD -&END MOTION diff --git a/tests/QS/regtest-ot-1/H2O-magnetic.inp b/tests/QS/regtest-ot-1/H2O-magnetic.inp index 2b9919a5b1..1d578b58bd 100644 --- a/tests/QS/regtest-ot-1/H2O-magnetic.inp +++ b/tests/QS/regtest-ot-1/H2O-magnetic.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-magnetic + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -6,42 +12,42 @@ &MGRID CUTOFF 100 &END MGRID + &PRINT + &MOMENTS + MAGNETIC + PERIODIC .FALSE. + &END MOMENTS + &END PRINT &QS - WF_INTERPOLATION ASPC EXTRAPOLATION_ORDER 3 + WF_INTERPOLATION ASPC &END QS &SCF - &OUTER_SCF - EPS_SCF 1.E-2 - MAX_SCF 5 - &END OUTER_SCF - SCF_GUESS ATOMIC - MAX_SCF 30 EPS_SCF 1.E-2 + MAX_SCF 30 + SCF_GUESS ATOMIC &OT T MINIMIZER DIIS N_DIIS 9 &END OT + &OUTER_SCF + EPS_SCF 1.E-2 + MAX_SCF 5 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL HCTH120 &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS - MAGNETIC - PERIODIC .FALSE. - &END - &END &END DFT &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - O -0.0005010000 1.5173980000 0.0000000000 - H 0.0944820000 0.5534860000 0.0000000000 - H 0.9013420000 1.8476590000 0.0000000000 + O -0.0005010000 1.5173980000 0.0000000000 + H 0.0944820000 0.5534860000 0.0000000000 + H 0.9013420000 1.8476590000 0.0000000000 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -53,8 +59,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-magnetic - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-1/H2O-print.inp b/tests/QS/regtest-ot-1/H2O-print.inp index 53de17186f..bda6a528c5 100644 --- a/tests/QS/regtest-ot-1/H2O-print.inp +++ b/tests/QS/regtest-ot-1/H2O-print.inp @@ -1,3 +1,24 @@ +&GLOBAL + ECHO_ALL_HOSTS + ! test debug level printing works + PRINT_LEVEL DEBUG + PROJECT H2O_OT + RUN_TYPE MD + ! show basic output + &PRINT + BASIC_DATA_TYPES + SPHERICAL_HARMONICS 2 + &END PRINT +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 5 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &END MD +&END MOTION &FORCE_EVAL METHOD Quickstep @@ -24,9 +45,9 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -38,23 +59,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_OT - RUN_TYPE MD - ECHO_ALL_HOSTS - ! test debug level printing works - PRINT_LEVEL DEBUG - ! show basic output - &PRINT - BASIC_DATA_TYPES - SPHERICAL_HARMONICS 2 - &END -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 5 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-ot-1/H2O.inp b/tests/QS/regtest-ot-1/H2O.inp index 53fa27641a..64380d2fc6 100644 --- a/tests/QS/regtest-ot-1/H2O.inp +++ b/tests/QS/regtest-ot-1/H2O.inp @@ -1,3 +1,17 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_OT + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 5 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &END MD +&END MOTION &FORCE_EVAL METHOD Quickstep @@ -24,9 +38,9 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -38,16 +52,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_OT - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 5 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-ot-2/Al_fermi.inp b/tests/QS/regtest-ot-2/Al_fermi.inp index 550fb9abaa..3546d7246b 100644 --- a/tests/QS/regtest-ot-2/Al_fermi.inp +++ b/tests/QS/regtest-ot-2/Al_fermi.inp @@ -1,8 +1,17 @@ &GLOBAL - PROJECT Al_fermi PRINT_LEVEL LOW + PROJECT Al_fermi RUN_TYPE MD &END GLOBAL + +&MOTION + &MD + STEPS 3 + TEMPERATURE 500 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -32,13 +41,13 @@ MAX_SCF 5 SCF_GUESS ATOMIC &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.3 - &END + ALPHA 0.3 + METHOD DIRECT_P_MIXING + &END MIXING &SMEAR - METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 3000 - &END + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC &XC_FUNCTIONAL Pade @@ -50,10 +59,10 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - Al -0.4201082476 -0.4201082770 -0.4201082658 - Al 2.1120503717 0.1540265147 0.1540265525 - Al 0.1540266214 2.1120506065 0.1540265605 - Al 0.1540266183 0.1540265196 2.1120505165 + Al -0.4201082476 -0.4201082770 -0.4201082658 + Al 2.1120503717 0.1540265147 0.1540265525 + Al 0.1540266214 2.1120506065 0.1540265605 + Al 0.1540266183 0.1540265196 2.1120505165 &END COORD &KIND Al BASIS_SET DZVP-GTH-PADE-CONFINED @@ -61,10 +70,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - TIMESTEP 0.5 - STEPS 3 - TEMPERATURE 500 - &END -&END diff --git a/tests/QS/regtest-ot-2/C-sic-1.inp b/tests/QS/regtest-ot-2/C-sic-1.inp index f4b8739838..0d014c37bd 100644 --- a/tests/QS/regtest-ot-2/C-sic-1.inp +++ b/tests/QS/regtest-ot-2/C-sic-1.inp @@ -1,10 +1,14 @@ +&GLOBAL + PROJECT C-sic-1 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET LSD MULTIPLICITY 3 + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID @@ -14,26 +18,26 @@ IGNORE_CONVERGENCE_FAILURE MAX_SCF 5 &OT - ROTATION - &END + ROTATION + &END OT &END SCF + &SIC + ORBITAL_SET ALL + SIC_METHOD EXPLICIT_ORBITALS + SIC_SCALING_A 0.2 + SIC_SCALING_B 0.2 + &END SIC &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &SIC - SIC_SCALING_A 0.2 - SIC_SCALING_B 0.2 - SIC_METHOD EXPLICIT_ORBITALS - ORBITAL_SET ALL - &END &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - C 0.000000 0.000000 0.000000 + C 0.000000 0.000000 0.000000 &END COORD &KIND C BASIS_SET DZVP-GTH-PADE @@ -41,6 +45,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT C-sic-1 -&END GLOBAL diff --git a/tests/QS/regtest-ot-2/C-sic-2.inp b/tests/QS/regtest-ot-2/C-sic-2.inp index 7d079db7f1..66a795e72c 100644 --- a/tests/QS/regtest-ot-2/C-sic-2.inp +++ b/tests/QS/regtest-ot-2/C-sic-2.inp @@ -1,10 +1,14 @@ +&GLOBAL + PROJECT C-sic-2 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL - ROKS + BASIS_SET_FILE_NAME BASIS_SET MULTIPLICITY 3 + POTENTIAL_FILE_NAME POTENTIAL + ROKS &MGRID CUTOFF 100 &END MGRID @@ -14,26 +18,26 @@ IGNORE_CONVERGENCE_FAILURE MAX_SCF 5 &OT - ROTATION - &END + ROTATION + &END OT &END SCF + &SIC + ORBITAL_SET UNPAIRED + SIC_METHOD EXPLICIT_ORBITALS + SIC_SCALING_A 0.2 + SIC_SCALING_B 0.2 + &END SIC &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &SIC - SIC_SCALING_A 0.2 - SIC_SCALING_B 0.2 - SIC_METHOD EXPLICIT_ORBITALS - ORBITAL_SET UNPAIRED - &END &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - C 0.000000 0.000000 0.000000 + C 0.000000 0.000000 0.000000 &END COORD &KIND C BASIS_SET DZVP-GTH-PADE @@ -41,6 +45,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT C-sic-2 -&END GLOBAL diff --git a/tests/QS/regtest-ot-2/C_fermi.inp b/tests/QS/regtest-ot-2/C_fermi.inp index 20a59f1dfd..5407ce1555 100644 --- a/tests/QS/regtest-ot-2/C_fermi.inp +++ b/tests/QS/regtest-ot-2/C_fermi.inp @@ -1,12 +1,13 @@ &GLOBAL - PROJECT C_fermi PRINT_LEVEL LOW + PROJECT C_fermi &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID @@ -22,34 +23,34 @@ EPS_DEFAULT 1.0E-12 &END QS &SCF - &SMEAR - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 300 - &END - SCF_GUESS ATOMIC ADDED_MOS 4 EPS_SCF 1.0E-5 MAX_SCF 50 + SCF_GUESS ATOMIC + &SMEAR + ELECTRONIC_TEMPERATURE 300 + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &GRID_INFORMATION ON + &END GRID_INFORMATION + &END PRINT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - C 0.000000 0.000000 0.000000 + C 0.000000 0.000000 0.000000 &END COORD &KIND C BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q4 &END KIND &END SUBSYS - &PRINT - &GRID_INFORMATION ON - &END - &END &END FORCE_EVAL diff --git a/tests/QS/regtest-ot-2/C_ot.inp b/tests/QS/regtest-ot-2/C_ot.inp index 8909efcf19..d52ac0ce0f 100644 --- a/tests/QS/regtest-ot-2/C_ot.inp +++ b/tests/QS/regtest-ot-2/C_ot.inp @@ -1,12 +1,13 @@ &GLOBAL - PROJECT C_ot PRINT_LEVEL LOW + PROJECT C_ot &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID @@ -14,41 +15,41 @@ EPS_DEFAULT 1.0E-12 &END QS &SCF - &SMEAR - METHOD LIST - LIST 2.0 0.66666666666666666 0.6666666666666666666 0.666666666666666666 0.0 0.0 - &END - SCF_GUESS RANDOM ADDED_MOS 4 EPS_SCF 1.0E-5 MAX_SCF 30 + SCF_GUESS RANDOM &OT OFF - ROTATION - &END - &OUTER_SCF OFF - EPS_SCF 1.0E-5 - MAX_SCF 1000 - &END + ROTATION + &END OT + &OUTER_SCF OFF + EPS_SCF 1.0E-5 + MAX_SCF 1000 + &END OUTER_SCF + &SMEAR + LIST 2.0 0.66666666666666666 0.6666666666666666666 0.666666666666666666 0.0 0.0 + METHOD LIST + &END SMEAR &END SCF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &GRID_INFORMATION ON + &END GRID_INFORMATION + &END PRINT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - C 0.000000 0.000000 0.000000 + C 0.000000 0.000000 0.000000 &END COORD &KIND C BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q4 &END KIND &END SUBSYS - &PRINT - &GRID_INFORMATION ON - &END - &END &END FORCE_EVAL diff --git a/tests/QS/regtest-ot-2/H-1.inp b/tests/QS/regtest-ot-2/H-1.inp index d64be4638f..b4b84d663b 100644 --- a/tests/QS/regtest-ot-2/H-1.inp +++ b/tests/QS/regtest-ot-2/H-1.inp @@ -1,9 +1,23 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H-1 +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 5 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID @@ -28,7 +42,7 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - H 0.000000 0.0000 0.0000 + H 0.000000 0.0000 0.0000 &END COORD &KIND H BASIS_SET DZV-GTH-PADE @@ -36,15 +50,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H-1 - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 5 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-ot-2/H-2.inp b/tests/QS/regtest-ot-2/H-2.inp index 9adcd5ffcd..305eb66f77 100644 --- a/tests/QS/regtest-ot-2/H-2.inp +++ b/tests/QS/regtest-ot-2/H-2.inp @@ -1,9 +1,23 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H-2 +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 5 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID @@ -28,7 +42,7 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - H 0.000000 0.0000 0.0000 + H 0.000000 0.0000 0.0000 &END COORD &KIND H BASIS_SET DZV-GTH-PADE @@ -36,15 +50,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H-2 - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 5 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-ot-2/H2O-1.inp b/tests/QS/regtest-ot-2/H2O-1.inp index e932b530af..d073c2810c 100644 --- a/tests/QS/regtest-ot-2/H2O-1.inp +++ b/tests/QS/regtest-ot-2/H2O-1.inp @@ -1,8 +1,13 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-1 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID @@ -27,23 +32,19 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND O BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 ELEC_CONF 2 4 + POTENTIAL GTH-PADE-q6 &END KIND &KIND H BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 ELEC_CONF 1 + POTENTIAL GTH-PADE-q1 &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-1 - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-ot-2/H2O-broy.inp b/tests/QS/regtest-ot-2/H2O-broy.inp index 3247b37b00..5fe68377e4 100644 --- a/tests/QS/regtest-ot-2/H2O-broy.inp +++ b/tests/QS/regtest-ot-2/H2O-broy.inp @@ -1,8 +1,13 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-broy +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID @@ -14,10 +19,10 @@ MAX_SCF 5 SCF_GUESS ATOMIC &OT - MINIMIZER BROYDEN + BROYDEN_BETA 0.7 + BROYDEN_GAMMA 0.5 BROYDEN_SIGMA 0.4 - BROYDEN_BETA 0.7 - BROYDEN_GAMMA 0.5 + MINIMIZER BROYDEN &END OT &END SCF &XC @@ -30,9 +35,9 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND O BASIS_SET DZVP-GTH-PADE @@ -44,7 +49,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-broy - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-ot-2/H2O-dist-1.inp b/tests/QS/regtest-ot-2/H2O-dist-1.inp index ba885589f1..97e2a2580a 100644 --- a/tests/QS/regtest-ot-2/H2O-dist-1.inp +++ b/tests/QS/regtest-ot-2/H2O-dist-1.inp @@ -1,8 +1,13 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-dist-1 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID @@ -24,12 +29,12 @@ ABC 7.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - O 3.000000 0.000000 -0.065587 - H 3.000000 -0.757136 0.520545 - H 3.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + O 3.000000 0.000000 -0.065587 + H 3.000000 -0.757136 0.520545 + H 3.000000 0.757136 0.520545 &END COORD &KIND O BASIS_SET DZVP-GTH-PADE @@ -41,7 +46,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-dist-1 - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-ot-2/H2O-dist-17.inp b/tests/QS/regtest-ot-2/H2O-dist-17.inp index 83ad5e771d..7463e7f82f 100644 --- a/tests/QS/regtest-ot-2/H2O-dist-17.inp +++ b/tests/QS/regtest-ot-2/H2O-dist-17.inp @@ -1,15 +1,20 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-dist-8 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 50 &END MGRID &QS &DISTRIBUTION BASIC_SPATIAL_OPTIMIZATION T - &END + &END DISTRIBUTION &END QS &SCF EPS_SCF 1.0E-4 @@ -27,12 +32,12 @@ ABC 10.0 10.0 10.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - O 3.000000 0.000000 -0.065587 - H 3.000000 -0.757136 0.520545 - H 3.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + O 3.000000 0.000000 -0.065587 + H 3.000000 -0.757136 0.520545 + H 3.000000 0.757136 0.520545 &END COORD &KIND O BASIS_SET SZV-GTH-PADE @@ -44,7 +49,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-dist-8 - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-2/H2O-dist-2.inp b/tests/QS/regtest-ot-2/H2O-dist-2.inp index fcb382a6f2..f160a86ffe 100644 --- a/tests/QS/regtest-ot-2/H2O-dist-2.inp +++ b/tests/QS/regtest-ot-2/H2O-dist-2.inp @@ -1,8 +1,13 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-dist-2 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID @@ -24,12 +29,12 @@ ABC 7.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O - O 3.000000 0.000000 -0.065587 H2O - H 3.000000 -0.757136 0.520545 H2O - H 3.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O + O 3.000000 0.000000 -0.065587 H2O + H 3.000000 -0.757136 0.520545 H2O + H 3.000000 0.757136 0.520545 H2O &END COORD &KIND O BASIS_SET DZVP-GTH-PADE @@ -41,7 +46,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-dist-2 - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-ot-2/H2O-dist-3.inp b/tests/QS/regtest-ot-2/H2O-dist-3.inp index 339c605bfe..e89af21661 100644 --- a/tests/QS/regtest-ot-2/H2O-dist-3.inp +++ b/tests/QS/regtest-ot-2/H2O-dist-3.inp @@ -1,15 +1,20 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-dist-3 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID &QS - &DISTRIBUTION - 2D_MOLECULAR_DISTRIBUTION - &END + &DISTRIBUTION + 2D_MOLECULAR_DISTRIBUTION + &END DISTRIBUTION &END QS &SCF EPS_SCF 1.0E-4 @@ -27,12 +32,12 @@ ABC 7.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O - O 3.000000 0.000000 -0.065587 H2O - H 3.000000 -0.757136 0.520545 H2O - H 3.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O + O 3.000000 0.000000 -0.065587 H2O + H 3.000000 -0.757136 0.520545 H2O + H 3.000000 0.757136 0.520545 H2O &END COORD &KIND O BASIS_SET DZVP-GTH-PADE @@ -44,7 +49,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-dist-3 - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-ot-2/H2O-dist-4.inp b/tests/QS/regtest-ot-2/H2O-dist-4.inp index 3c0acd7c5e..a5a52a93e6 100644 --- a/tests/QS/regtest-ot-2/H2O-dist-4.inp +++ b/tests/QS/regtest-ot-2/H2O-dist-4.inp @@ -1,15 +1,20 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-dist-4 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID &QS - &DISTRIBUTION - SKIP_OPTIMIZATION - &END + &DISTRIBUTION + SKIP_OPTIMIZATION + &END DISTRIBUTION &END QS &SCF EPS_SCF 1.0E-4 @@ -27,12 +32,12 @@ ABC 7.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O - O 3.000000 0.000000 -0.065587 H2O - H 3.000000 -0.757136 0.520545 H2O - H 3.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O + O 3.000000 0.000000 -0.065587 H2O + H 3.000000 -0.757136 0.520545 H2O + H 3.000000 0.757136 0.520545 H2O &END COORD &KIND O BASIS_SET DZVP-GTH-PADE @@ -44,7 +49,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-dist-4 - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-ot-2/H2O-dist-8.inp b/tests/QS/regtest-ot-2/H2O-dist-8.inp index 636c008efd..eb9ea9594c 100644 --- a/tests/QS/regtest-ot-2/H2O-dist-8.inp +++ b/tests/QS/regtest-ot-2/H2O-dist-8.inp @@ -1,15 +1,20 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-dist-8 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 50 &END MGRID &QS &DISTRIBUTION BASIC_OPTIMIZATION T - &END + &END DISTRIBUTION &END QS &SCF EPS_SCF 1.0E-4 @@ -27,12 +32,12 @@ ABC 10.0 10.0 10.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - O 3.000000 0.000000 -0.065587 - H 3.000000 -0.757136 0.520545 - H 3.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + O 3.000000 0.000000 -0.065587 + H 3.000000 -0.757136 0.520545 + H 3.000000 0.757136 0.520545 &END COORD &KIND O BASIS_SET SZV-GTH-PADE @@ -44,7 +49,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-dist-8 - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-2/H2O-plan-2.inp b/tests/QS/regtest-ot-2/H2O-plan-2.inp index e91da7b3ff..2ea48ed5f9 100644 --- a/tests/QS/regtest-ot-2/H2O-plan-2.inp +++ b/tests/QS/regtest-ot-2/H2O-plan-2.inp @@ -1,24 +1,30 @@ +&GLOBAL + FFTW_PLAN_TYPE MEASURE + PRINT_LEVEL MEDIUM + PROJECT H2O-plan-2 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID &QS &END QS &SCF + EPS_SCF 1.0E-4 MAX_SCF 5 SCF_GUESS ATOMIC - EPS_SCF 1.0E-4 &OT - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 + ENERGY_GAP 0.001 + PRECONDITIONER FULL_ALL &END OT &OUTER_SCF - MAX_SCF 4 - EPS_SCF 1.0E-4 + EPS_SCF 1.0E-4 + MAX_SCF 4 &END OUTER_SCF &END SCF &XC @@ -31,9 +37,9 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND O BASIS_SET DZVP-GTH-PADE @@ -45,8 +51,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-plan-2 - FFTW_PLAN_TYPE MEASURE - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-ot-2/H2O-plan-3.inp b/tests/QS/regtest-ot-2/H2O-plan-3.inp index b1fcb9cf1f..3888a8370e 100644 --- a/tests/QS/regtest-ot-2/H2O-plan-3.inp +++ b/tests/QS/regtest-ot-2/H2O-plan-3.inp @@ -1,24 +1,30 @@ +&GLOBAL + FFTW_PLAN_TYPE PATIENT + PRINT_LEVEL MEDIUM + PROJECT H2O-plan-3 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID &QS &END QS &SCF + EPS_SCF 1.0E-4 MAX_SCF 5 SCF_GUESS ATOMIC - EPS_SCF 1.0E-4 &OT - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 + ENERGY_GAP 0.001 + PRECONDITIONER FULL_ALL &END OT &OUTER_SCF - MAX_SCF 4 - EPS_SCF 1.0E-4 + EPS_SCF 1.0E-4 + MAX_SCF 4 &END OUTER_SCF &END SCF &XC @@ -31,9 +37,9 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND O BASIS_SET DZVP-GTH-PADE @@ -45,8 +51,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-plan-3 - FFTW_PLAN_TYPE PATIENT - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-ot-2/H2O-sic-ad-1.inp b/tests/QS/regtest-ot-2/H2O-sic-ad-1.inp index e9cad5b88b..ca21bce023 100644 --- a/tests/QS/regtest-ot-2/H2O-sic-ad-1.inp +++ b/tests/QS/regtest-ot-2/H2O-sic-ad-1.inp @@ -1,10 +1,14 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-sic +&END GLOBAL &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID @@ -20,7 +24,7 @@ &END OT &END SCF &SIC - sic_method AD + SIC_METHOD AD &END SIC &XC &XC_FUNCTIONAL PADE @@ -32,9 +36,9 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND O BASIS_SET DZVP-GTH-PADE @@ -46,7 +50,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-sic - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-ot-2/H2O-sic-ad-2.inp b/tests/QS/regtest-ot-2/H2O-sic-ad-2.inp index 531dc3940b..d51eb74dc3 100644 --- a/tests/QS/regtest-ot-2/H2O-sic-ad-2.inp +++ b/tests/QS/regtest-ot-2/H2O-sic-ad-2.inp @@ -1,11 +1,15 @@ -#CPQA DEPENDS H2O-sic-ad-1.inp +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-sic +&END GLOBAL +#CPQA DEPENDS H2O-sic-ad-1.inp &FORCE_EVAL METHOD Quickstep &DFT + BASIS_SET_FILE_NAME BASIS_SET LSD - BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL + POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME H2O-sic-RESTART.wfn &MGRID CUTOFF 200 @@ -22,7 +26,7 @@ &END OT &END SCF &SIC - sic_method AD + SIC_METHOD AD &END SIC &XC &XC_FUNCTIONAL PADE @@ -34,9 +38,9 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND O BASIS_SET DZVP-GTH-PADE @@ -48,7 +52,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-sic - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-ot-2/H2O.inp b/tests/QS/regtest-ot-2/H2O.inp index 3cdbd480ce..40aa0daafe 100644 --- a/tests/QS/regtest-ot-2/H2O.inp +++ b/tests/QS/regtest-ot-2/H2O.inp @@ -1,24 +1,29 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID &QS &END QS &SCF + EPS_SCF 1.0E-4 MAX_SCF 5 SCF_GUESS ATOMIC - EPS_SCF 1.0E-4 &OT - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 + ENERGY_GAP 0.001 + PRECONDITIONER FULL_ALL &END OT &OUTER_SCF - MAX_SCF 4 - EPS_SCF 1.0E-4 + EPS_SCF 1.0E-4 + MAX_SCF 4 &END OUTER_SCF &END SCF &XC @@ -31,9 +36,9 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND O BASIS_SET DZVP-GTH-PADE @@ -45,7 +50,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-ot-2/H2_trip.inp b/tests/QS/regtest-ot-2/H2_trip.inp index d17896d153..b10323805f 100644 --- a/tests/QS/regtest-ot-2/H2_trip.inp +++ b/tests/QS/regtest-ot-2/H2_trip.inp @@ -1,15 +1,16 @@ &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2_trip RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL + &FORCE_EVAL METHOD QUICKSTEP &DFT - BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET LSD MULTIP 3 + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID @@ -36,8 +37,8 @@ PERIODIC NONE &END CELL &COORD - H 0.000000 0.000000 0.000000 - H 0.720000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 + H 0.720000 0.000000 0.000000 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE diff --git a/tests/QS/regtest-ot-2/N3-1.inp b/tests/QS/regtest-ot-2/N3-1.inp index 54c452b28e..7a6f86e8b9 100644 --- a/tests/QS/regtest-ot-2/N3-1.inp +++ b/tests/QS/regtest-ot-2/N3-1.inp @@ -1,10 +1,14 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT N3 +&END GLOBAL &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME BASIS_SET LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 150 &END MGRID @@ -20,9 +24,9 @@ SCF_GUESS ATOMIC &PRINT &RESTART - FILENAME =RESTART - &END - &END + FILENAME =RESTART + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL Pade @@ -34,9 +38,9 @@ ABC 8.0 5.0 5.0 &END CELL &COORD - N 0.0 0.0 0.0 - N -1.19 0.0 0.0 - N +1.19 0.0 0.0 + N 0.0 0.0 0.0 + N -1.19 0.0 0.0 + N +1.19 0.0 0.0 &END COORD &KIND N BASIS_SET DZVP-GTH-PADE @@ -44,7 +48,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N3 - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-ot-2/N3-10.inp b/tests/QS/regtest-ot-2/N3-10.inp index a720042285..3170fc9dc1 100644 --- a/tests/QS/regtest-ot-2/N3-10.inp +++ b/tests/QS/regtest-ot-2/N3-10.inp @@ -1,12 +1,16 @@ -#CPQA DEPENDS N3-1.inp +&GLOBAL + PRINT_LEVEL LOW + PROJECT N3 +&END GLOBAL +#CPQA DEPENDS N3-1.inp &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL - WFN_RESTART_FILE_NAME RESTART + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL ROKS + WFN_RESTART_FILE_NAME RESTART &MGRID CUTOFF 200 &END MGRID @@ -24,7 +28,7 @@ &END OT &END SCF &SIC - sic_method MAURI_SPZ + SIC_METHOD MAURI_SPZ SIC_SCALING_A 0.2 SIC_SCALING_B 0.0 &END SIC @@ -38,9 +42,9 @@ ABC 8.0 5.0 5.0 &END CELL &COORD - N 0.0 0.0 0.0 - N -1.19 0.0 0.0 - N +1.19 0.0 0.0 + N 0.0 0.0 0.0 + N -1.19 0.0 0.0 + N +1.19 0.0 0.0 &END COORD &KIND N BASIS_SET DZVP-GTH-PADE @@ -48,7 +52,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N3 - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-2/N3-2.inp b/tests/QS/regtest-ot-2/N3-2.inp index 6b1e0cbc54..8012c82a8f 100644 --- a/tests/QS/regtest-ot-2/N3-2.inp +++ b/tests/QS/regtest-ot-2/N3-2.inp @@ -1,12 +1,26 @@ -#CPQA DEPENDS N3-1.inp +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT N3 + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &END MD +&END MOTION + +#CPQA DEPENDS N3-1.inp &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL - WFN_RESTART_FILE_NAME RESTART + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL ROKS + WFN_RESTART_FILE_NAME RESTART &MGRID CUTOFF 150 &END MGRID @@ -36,9 +50,9 @@ ABC 8.0 5.0 5.0 &END CELL &COORD - N 0.0 0.0 0.0 - N -1.19 0.0 0.0 - N +1.19 0.0 0.0 + N 0.0 0.0 0.0 + N -1.19 0.0 0.0 + N +1.19 0.0 0.0 &END COORD &KIND N BASIS_SET DZVP-GTH-PADE @@ -46,16 +60,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N3 - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-ot-2/N3-3.inp b/tests/QS/regtest-ot-2/N3-3.inp index 3bdaf3e874..b2aed8e509 100644 --- a/tests/QS/regtest-ot-2/N3-3.inp +++ b/tests/QS/regtest-ot-2/N3-3.inp @@ -1,15 +1,26 @@ -#CPQA DEPENDS N3-1.inp +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT N3 + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &END MD +&END MOTION + +#CPQA DEPENDS N3-1.inp &FORCE_EVAL METHOD Quickstep &DFT - - WFN_RESTART_FILE_NAME RESTART - BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL - - + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL ROKS + WFN_RESTART_FILE_NAME RESTART &MGRID CUTOFF 150 &END MGRID @@ -30,7 +41,7 @@ &END OT &END SCF &SIC - sic_method MAURI_SPZ + SIC_METHOD MAURI_SPZ &END SIC &XC &XC_FUNCTIONAL Pade @@ -42,9 +53,9 @@ ABC 8.0 5.0 5.0 &END CELL &COORD - N 0.0 0.0 0.0 - N -1.19 0.0 0.0 - N +1.19 0.0 0.0 + N 0.0 0.0 0.0 + N -1.19 0.0 0.0 + N +1.19 0.0 0.0 &END COORD &KIND N BASIS_SET DZVP-GTH-PADE @@ -52,16 +63,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N3 - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-ot-2/N3-4.inp b/tests/QS/regtest-ot-2/N3-4.inp index a8388388cd..909e7353bd 100644 --- a/tests/QS/regtest-ot-2/N3-4.inp +++ b/tests/QS/regtest-ot-2/N3-4.inp @@ -1,14 +1,26 @@ -#CPQA DEPENDS N3-1.inp +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT N3 + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &END MD +&END MOTION + +#CPQA DEPENDS N3-1.inp &FORCE_EVAL METHOD Quickstep &DFT - - WFN_RESTART_FILE_NAME RESTART - BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL - + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL ROKS + WFN_RESTART_FILE_NAME RESTART &MGRID CUTOFF 150 &END MGRID @@ -29,7 +41,7 @@ &END OT &END SCF &SIC - sic_method MAURI_US + SIC_METHOD MAURI_US &END SIC &XC &XC_FUNCTIONAL Pade @@ -41,9 +53,9 @@ ABC 8.0 5.0 5.0 &END CELL &COORD - N 0.0 0.0 0.0 - N -1.19 0.0 0.0 - N +1.19 0.0 0.0 + N 0.0 0.0 0.0 + N -1.19 0.0 0.0 + N +1.19 0.0 0.0 &END COORD &KIND N BASIS_SET DZVP-GTH-PADE @@ -51,16 +63,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N3 - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-ot-2/N3-5.inp b/tests/QS/regtest-ot-2/N3-5.inp index e975a1dab1..c1702f3412 100644 --- a/tests/QS/regtest-ot-2/N3-5.inp +++ b/tests/QS/regtest-ot-2/N3-5.inp @@ -1,14 +1,26 @@ -#CPQA DEPENDS N3-1.inp +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT N3 + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &END MD +&END MOTION + +#CPQA DEPENDS N3-1.inp &FORCE_EVAL METHOD Quickstep &DFT - - WFN_RESTART_FILE_NAME RESTART - BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL - + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL ROKS + WFN_RESTART_FILE_NAME RESTART &MGRID CUTOFF 150 &END MGRID @@ -29,7 +41,7 @@ &END OT &END SCF &SIC - sic_method MAURI_US + SIC_METHOD MAURI_US SIC_SCALING_A 0.3 SIC_SCALING_B 0.6 &END SIC @@ -43,9 +55,9 @@ ABC 8.0 5.0 5.0 &END CELL &COORD - N 0.0 0.0 0.0 - N -1.19 0.0 0.0 - N +1.19 0.0 0.0 + N 0.0 0.0 0.0 + N -1.19 0.0 0.0 + N +1.19 0.0 0.0 &END COORD &KIND N BASIS_SET DZVP-GTH-PADE @@ -53,16 +65,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N3 - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-ot-2/N3-6.inp b/tests/QS/regtest-ot-2/N3-6.inp index c97bd4a575..c8d0e4fa2c 100644 --- a/tests/QS/regtest-ot-2/N3-6.inp +++ b/tests/QS/regtest-ot-2/N3-6.inp @@ -1,14 +1,26 @@ -#CPQA DEPENDS N3-1.inp +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT N3 + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &END MD +&END MOTION + +#CPQA DEPENDS N3-1.inp &FORCE_EVAL METHOD Quickstep &DFT - - WFN_RESTART_FILE_NAME RESTART - BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL - + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL ROKS + WFN_RESTART_FILE_NAME RESTART &MGRID CUTOFF 150 &END MGRID @@ -29,7 +41,7 @@ &END OT &END SCF &SIC - sic_method MAURI_SPZ + SIC_METHOD MAURI_SPZ SIC_SCALING_A 0.3 SIC_SCALING_B 0.8 &END SIC @@ -43,9 +55,9 @@ ABC 8.0 5.0 5.0 &END CELL &COORD - N 0.0 0.0 0.0 - N -1.19 0.0 0.0 - N +1.19 0.0 0.0 + N 0.0 0.0 0.0 + N -1.19 0.0 0.0 + N +1.19 0.0 0.0 &END COORD &KIND N BASIS_SET DZVP-GTH-PADE @@ -53,16 +65,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N3 - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-ot-2/N3-7.inp b/tests/QS/regtest-ot-2/N3-7.inp index 066a5b70f3..30952fc5df 100644 --- a/tests/QS/regtest-ot-2/N3-7.inp +++ b/tests/QS/regtest-ot-2/N3-7.inp @@ -1,14 +1,25 @@ -#CPQA DEPENDS N3-1.inp +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT N3 +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &END MD +&END MOTION + +#CPQA DEPENDS N3-1.inp &FORCE_EVAL METHOD Quickstep &DFT - - WFN_RESTART_FILE_NAME RESTART - BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL - + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL ROKS + WFN_RESTART_FILE_NAME RESTART &MGRID CUTOFF 200 &END MGRID @@ -29,7 +40,7 @@ &END OT &END SCF &SIC - sic_method MAURI_US + SIC_METHOD MAURI_US SIC_SCALING_A 0.3 SIC_SCALING_B 0.8 &END SIC @@ -43,9 +54,9 @@ ABC 8.0 5.0 5.0 &END CELL &COORD - N 0.0 0.0 0.0 - N -1.19 0.0 0.0 - N +1.19 0.0 0.0 + N 0.0 0.0 0.0 + N -1.19 0.0 0.0 + N +1.19 0.0 0.0 &END COORD &KIND N BASIS_SET DZVP-GTH-PADE @@ -53,15 +64,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N3 - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-ot-2/N3-8.inp b/tests/QS/regtest-ot-2/N3-8.inp index cae5992706..62dff543f7 100644 --- a/tests/QS/regtest-ot-2/N3-8.inp +++ b/tests/QS/regtest-ot-2/N3-8.inp @@ -1,14 +1,16 @@ -#CPQA DEPENDS N3-1.inp +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT N3 +&END GLOBAL +#CPQA DEPENDS N3-1.inp &FORCE_EVAL METHOD Quickstep &DFT - - WFN_RESTART_FILE_NAME RESTART - BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL - + BASIS_SET_FILE_NAME BASIS_SET LSD + POTENTIAL_FILE_NAME POTENTIAL + WFN_RESTART_FILE_NAME RESTART &MGRID CUTOFF 200 &END MGRID @@ -24,7 +26,7 @@ &END OT &END SCF &SIC - sic_method AD + SIC_METHOD AD &END SIC &XC &XC_FUNCTIONAL BLYP @@ -36,9 +38,9 @@ ABC 8.0 5.0 5.0 &END CELL &COORD - N 0.0 0.0 0.0 - N -1.19 0.0 0.0 - N +1.19 0.0 0.0 + N 0.0 0.0 0.0 + N -1.19 0.0 0.0 + N +1.19 0.0 0.0 &END COORD &KIND N BASIS_SET DZVP-GTH-PADE @@ -46,7 +48,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N3 - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-ot-2/N3-9.inp b/tests/QS/regtest-ot-2/N3-9.inp index 55dcf96cd8..b06013102e 100644 --- a/tests/QS/regtest-ot-2/N3-9.inp +++ b/tests/QS/regtest-ot-2/N3-9.inp @@ -1,13 +1,16 @@ -#CPQA DEPENDS N3-1.inp +&GLOBAL + PRINT_LEVEL LOW + PROJECT N3 +&END GLOBAL +#CPQA DEPENDS N3-1.inp &FORCE_EVAL METHOD Quickstep &DFT - WFN_RESTART_FILE_NAME RESTART BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL - ROKS + WFN_RESTART_FILE_NAME RESTART &MGRID CUTOFF 200 &END MGRID @@ -29,7 +32,7 @@ &END OT &END SCF &SIC - sic_method MAURI_SPZ + SIC_METHOD MAURI_SPZ &END SIC &XC &XC_FUNCTIONAL BLYP @@ -41,9 +44,9 @@ ABC 8.0 5.0 5.0 &END CELL &COORD - N 0.0 0.0 0.0 - N -1.19 0.0 0.0 - N +1.19 0.0 0.0 + N 0.0 0.0 0.0 + N -1.19 0.0 0.0 + N +1.19 0.0 0.0 &END COORD &KIND N BASIS_SET DZVP-GTH-PADE @@ -51,7 +54,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N3 - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_chol_1.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_chol_1.inp index 0b6e8c45ad..a92c46cd9c 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_chol_1.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_chol_1.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o_ot_chol_1 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -14,9 +20,9 @@ SCF_GUESS ATOMIC &OT ALGORITHM IRAC - ORTHO_IRAC CHOL EPS_IRAC_SWITCH 0.0E0 MINIMIZER CG + ORTHO_IRAC CHOL PRECONDITIONER FULL_ALL &END OT &END SCF @@ -30,9 +36,9 @@ ABC 4.00 4.00 4.00 &END CELL &COORD - O 0.000000 0.000000 0.119173 - H 0.000000 0.759392 -0.476691 - H 0.000000 -0.759392 -0.476691 + O 0.000000 0.000000 0.119173 + H 0.000000 0.759392 -0.476691 + H 0.000000 -0.759392 -0.476691 &END COORD &KIND H BASIS_SET DZVP-GTH @@ -44,8 +50,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o_ot_chol_1 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_chol_diis_1.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_chol_diis_1.inp index 7d1e92ec9e..b31f29e867 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_chol_diis_1.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_chol_diis_1.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o_ot_chol_diis_1 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -14,9 +20,9 @@ SCF_GUESS ATOMIC &OT ALGORITHM IRAC - ORTHO_IRAC CHOL EPS_IRAC_SWITCH 0.0E0 MINIMIZER DIIS + ORTHO_IRAC CHOL PRECONDITIONER FULL_ALL &END OT &END SCF @@ -30,9 +36,9 @@ ABC 4.00 4.00 4.00 &END CELL &COORD - O 0.000000 0.000000 0.119173 - H 0.000000 0.759392 -0.476691 - H 0.000000 -0.759392 -0.476691 + O 0.000000 0.000000 0.119173 + H 0.000000 0.759392 -0.476691 + H 0.000000 -0.759392 -0.476691 &END COORD &KIND H BASIS_SET DZVP-GTH @@ -44,8 +50,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o_ot_chol_diis_1 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_lwdn_1.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_lwdn_1.inp index 9f71cb823a..cbfbb6a600 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_lwdn_1.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_lwdn_1.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o_ot_lwdn_1 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -14,9 +20,9 @@ SCF_GUESS ATOMIC &OT ALGORITHM IRAC - ORTHO_IRAC LWDN EPS_IRAC_SWITCH 0.0E0 MINIMIZER CG + ORTHO_IRAC LWDN PRECONDITIONER FULL_ALL &END OT &END SCF @@ -30,9 +36,9 @@ ABC 4.00 4.00 4.00 &END CELL &COORD - O 0.000000 0.000000 0.119173 - H 0.000000 0.759392 -0.476691 - H 0.000000 -0.759392 -0.476691 + O 0.000000 0.000000 0.119173 + H 0.000000 0.759392 -0.476691 + H 0.000000 -0.759392 -0.476691 &END COORD &KIND H BASIS_SET DZVP-GTH @@ -44,8 +50,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o_ot_lwdn_1 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_lwdn_diis_1.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_lwdn_diis_1.inp index 9933a83566..11935e5edd 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_lwdn_diis_1.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_lwdn_diis_1.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o_ot_lwdn_diis_1 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -14,9 +20,9 @@ SCF_GUESS ATOMIC &OT ALGORITHM IRAC - ORTHO_IRAC LWDN EPS_IRAC_SWITCH 0.0E0 MINIMIZER DIIS + ORTHO_IRAC LWDN PRECONDITIONER FULL_ALL &END OT &END SCF @@ -30,9 +36,9 @@ ABC 4.00 4.00 4.00 &END CELL &COORD - O 0.000000 0.000000 0.119173 - H 0.000000 0.759392 -0.476691 - H 0.000000 -0.759392 -0.476691 + O 0.000000 0.000000 0.119173 + H 0.000000 0.759392 -0.476691 + H 0.000000 -0.759392 -0.476691 &END COORD &KIND H BASIS_SET DZVP-GTH @@ -44,8 +50,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o_ot_lwdn_diis_1 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_10.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_10.inp index cbe89a8133..84d0b45f7b 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_10.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_10.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o_ot_precond_10 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -14,11 +20,11 @@ SCF_GUESS ATOMIC &OT ALGORITHM IRAC - ORTHO_IRAC LWDN EPS_IRAC_SWITCH 0.0E0 MINIMIZER DIIS + ORTHO_IRAC LWDN PRECONDITIONER FULL_S_INVERSE -# PRECOND_SOLVER DEFAULT + # PRECOND_SOLVER DEFAULT &END OT &END SCF &XC @@ -31,9 +37,9 @@ ABC 4.00 4.00 4.00 &END CELL &COORD - O 0.000000 0.000000 0.119173 - H 0.000000 0.759392 -0.476691 - H 0.000000 -0.759392 -0.476691 + O 0.000000 0.000000 0.119173 + H 0.000000 0.759392 -0.476691 + H 0.000000 -0.759392 -0.476691 &END COORD &KIND H BASIS_SET SZV-GTH @@ -45,8 +51,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o_ot_precond_10 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_11.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_11.inp index 91c5202449..9c9d4fe3cf 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_11.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_11.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o_ot_precond_11 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -14,9 +20,9 @@ SCF_GUESS ATOMIC &OT ALGORITHM IRAC - ORTHO_IRAC LWDN EPS_IRAC_SWITCH 0.0E0 MINIMIZER DIIS + ORTHO_IRAC LWDN PRECONDITIONER FULL_S_INVERSE PRECOND_SOLVER INVERSE_CHOLESKY &END OT @@ -31,9 +37,9 @@ ABC 4.00 4.00 4.00 &END CELL &COORD - O 0.000000 0.000000 0.119173 - H 0.000000 0.759392 -0.476691 - H 0.000000 -0.759392 -0.476691 + O 0.000000 0.000000 0.119173 + H 0.000000 0.759392 -0.476691 + H 0.000000 -0.759392 -0.476691 &END COORD &KIND H BASIS_SET SZV-GTH @@ -45,8 +51,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o_ot_precond_11 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_2.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_2.inp index 78fccbfe77..e1261f2ef8 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_2.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_2.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o_ot_precond_2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -14,9 +20,9 @@ SCF_GUESS ATOMIC &OT ALGORITHM IRAC - ORTHO_IRAC LWDN EPS_IRAC_SWITCH 0.0E0 MINIMIZER CG + ORTHO_IRAC LWDN PRECONDITIONER FULL_KINETIC PRECOND_SOLVER INVERSE_CHOLESKY &END OT @@ -31,9 +37,9 @@ ABC 4.00 4.00 4.00 &END CELL &COORD - O 0.000000 0.000000 0.119173 - H 0.000000 0.759392 -0.476691 - H 0.000000 -0.759392 -0.476691 + O 0.000000 0.000000 0.119173 + H 0.000000 0.759392 -0.476691 + H 0.000000 -0.759392 -0.476691 &END COORD &KIND H BASIS_SET SZV-GTH @@ -45,8 +51,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o_ot_precond_2 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_3.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_3.inp index 9cdc826850..a63f60f7e0 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_3.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_3.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o_ot_precond_3 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -14,9 +20,9 @@ SCF_GUESS ATOMIC &OT ALGORITHM IRAC - ORTHO_IRAC LWDN EPS_IRAC_SWITCH 0.0E0 MINIMIZER CG + ORTHO_IRAC LWDN PRECONDITIONER FULL_KINETIC PRECOND_SOLVER DEFAULT &END OT @@ -31,9 +37,9 @@ ABC 4.00 4.00 4.00 &END CELL &COORD - O 0.000000 0.000000 0.119173 - H 0.000000 0.759392 -0.476691 - H 0.000000 -0.759392 -0.476691 + O 0.000000 0.000000 0.119173 + H 0.000000 0.759392 -0.476691 + H 0.000000 -0.759392 -0.476691 &END COORD &KIND H BASIS_SET SZV-GTH @@ -45,8 +51,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o_ot_precond_3 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_5.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_5.inp index c9ce1fde50..9c004bed58 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_5.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_5.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o_ot_precond_5 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -14,9 +20,9 @@ SCF_GUESS ATOMIC &OT ALGORITHM IRAC - ORTHO_IRAC LWDN EPS_IRAC_SWITCH 0.0E0 MINIMIZER DIIS + ORTHO_IRAC LWDN PRECONDITIONER FULL_KINETIC PRECOND_SOLVER INVERSE_CHOLESKY &END OT @@ -31,9 +37,9 @@ ABC 4.00 4.00 4.00 &END CELL &COORD - O 0.000000 0.000000 0.119173 - H 0.000000 0.759392 -0.476691 - H 0.000000 -0.759392 -0.476691 + O 0.000000 0.000000 0.119173 + H 0.000000 0.759392 -0.476691 + H 0.000000 -0.759392 -0.476691 &END COORD &KIND H BASIS_SET SZV-GTH @@ -45,8 +51,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o_ot_precond_5 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_6.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_6.inp index 0044d05f7f..d70e233b5a 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_6.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_6.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o_ot_precond_6 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -14,9 +20,9 @@ SCF_GUESS ATOMIC &OT ALGORITHM IRAC - ORTHO_IRAC LWDN EPS_IRAC_SWITCH 0.0E0 MINIMIZER DIIS + ORTHO_IRAC LWDN PRECONDITIONER FULL_KINETIC PRECOND_SOLVER DEFAULT &END OT @@ -31,9 +37,9 @@ ABC 4.00 4.00 4.00 &END CELL &COORD - O 0.000000 0.000000 0.119173 - H 0.000000 0.759392 -0.476691 - H 0.000000 -0.759392 -0.476691 + O 0.000000 0.000000 0.119173 + H 0.000000 0.759392 -0.476691 + H 0.000000 -0.759392 -0.476691 &END COORD &KIND H BASIS_SET SZV-GTH @@ -45,8 +51,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o_ot_precond_6 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_7.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_7.inp index 20a0ddd854..05b23e09ea 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_7.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_7.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o_ot_precond_7 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -14,9 +20,9 @@ SCF_GUESS ATOMIC &OT ALGORITHM IRAC - ORTHO_IRAC LWDN EPS_IRAC_SWITCH 0.0E0 MINIMIZER DIIS + ORTHO_IRAC LWDN PRECONDITIONER FULL_SINGLE_INVERSE PRECOND_SOLVER DEFAULT &END OT @@ -31,9 +37,9 @@ ABC 4.00 4.00 4.00 &END CELL &COORD - O 0.000000 0.000000 0.119173 - H 0.000000 0.759392 -0.476691 - H 0.000000 -0.759392 -0.476691 + O 0.000000 0.000000 0.119173 + H 0.000000 0.759392 -0.476691 + H 0.000000 -0.759392 -0.476691 &END COORD &KIND H BASIS_SET SZV-GTH @@ -45,8 +51,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o_ot_precond_7 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_8.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_8.inp index 9077f87444..990d024ac3 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_8.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_8.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o_ot_precond_8 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -14,9 +20,9 @@ SCF_GUESS ATOMIC &OT ALGORITHM IRAC - ORTHO_IRAC LWDN EPS_IRAC_SWITCH 0.0E0 MINIMIZER DIIS + ORTHO_IRAC LWDN PRECONDITIONER FULL_SINGLE_INVERSE PRECOND_SOLVER INVERSE_CHOLESKY &END OT @@ -31,9 +37,9 @@ ABC 4.00 4.00 4.00 &END CELL &COORD - O 0.000000 0.000000 0.119173 - H 0.000000 0.759392 -0.476691 - H 0.000000 -0.759392 -0.476691 + O 0.000000 0.000000 0.119173 + H 0.000000 0.759392 -0.476691 + H 0.000000 -0.759392 -0.476691 &END COORD &KIND H BASIS_SET SZV-GTH @@ -45,8 +51,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o_ot_precond_8 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-refine-2/no_ot_precond_10.inp b/tests/QS/regtest-ot-refine-2/no_ot_precond_10.inp index 0c351e6aa7..c5386da30f 100644 --- a/tests/QS/regtest-ot-refine-2/no_ot_precond_10.inp +++ b/tests/QS/regtest-ot-refine-2/no_ot_precond_10.inp @@ -1,9 +1,15 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT no_ot_precond_10 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS LSD MULTIP 2 - BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 @@ -16,9 +22,9 @@ SCF_GUESS ATOMIC &OT ALGORITHM IRAC - ORTHO_IRAC LWDN EPS_IRAC_SWITCH 0.0E0 MINIMIZER DIIS + ORTHO_IRAC LWDN PRECONDITIONER FULL_S_INVERSE PRECOND_SOLVER DEFAULT &END OT @@ -33,8 +39,8 @@ ABC 4.00 4.00 4.00 &END CELL &COORD - O 0.000000 0.000000 0.542338 - N 0.000000 0.000000 -0.619815 + O 0.000000 0.000000 0.542338 + N 0.000000 0.000000 -0.619815 &END COORD &KIND N BASIS_SET SZV-GTH @@ -46,8 +52,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT no_ot_precond_10 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-refine-2/no_ot_precond_11.inp b/tests/QS/regtest-ot-refine-2/no_ot_precond_11.inp index d6747b6480..7409544c33 100644 --- a/tests/QS/regtest-ot-refine-2/no_ot_precond_11.inp +++ b/tests/QS/regtest-ot-refine-2/no_ot_precond_11.inp @@ -1,9 +1,15 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT no_ot_precond_11 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS LSD MULTIP 2 - BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 @@ -16,9 +22,9 @@ SCF_GUESS ATOMIC &OT ALGORITHM IRAC - ORTHO_IRAC LWDN EPS_IRAC_SWITCH 0.0E0 MINIMIZER DIIS + ORTHO_IRAC LWDN PRECONDITIONER FULL_S_INVERSE PRECOND_SOLVER INVERSE_CHOLESKY &END OT @@ -33,8 +39,8 @@ ABC 4.00 4.00 4.00 &END CELL &COORD - O 0.000000 0.000000 0.542338 - N 0.000000 0.000000 -0.619815 + O 0.000000 0.000000 0.542338 + N 0.000000 0.000000 -0.619815 &END COORD &KIND N BASIS_SET SZV-GTH @@ -46,8 +52,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT no_ot_precond_11 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-refine-2/no_ot_precond_2.inp b/tests/QS/regtest-ot-refine-2/no_ot_precond_2.inp index b8110d1226..b48528f462 100644 --- a/tests/QS/regtest-ot-refine-2/no_ot_precond_2.inp +++ b/tests/QS/regtest-ot-refine-2/no_ot_precond_2.inp @@ -1,9 +1,15 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT no_ot_precond_2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS LSD MULTIP 2 - BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 @@ -16,9 +22,9 @@ SCF_GUESS ATOMIC &OT ALGORITHM IRAC - ORTHO_IRAC LWDN EPS_IRAC_SWITCH 0.0E0 MINIMIZER CG + ORTHO_IRAC LWDN PRECONDITIONER FULL_KINETIC PRECOND_SOLVER INVERSE_CHOLESKY &END OT @@ -33,8 +39,8 @@ ABC 4.00 4.00 4.00 &END CELL &COORD - O 0.000000 0.000000 0.542338 - N 0.000000 0.000000 -0.619815 + O 0.000000 0.000000 0.542338 + N 0.000000 0.000000 -0.619815 &END COORD &KIND N BASIS_SET SZV-GTH @@ -46,8 +52,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT no_ot_precond_2 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-refine-2/no_ot_precond_3.inp b/tests/QS/regtest-ot-refine-2/no_ot_precond_3.inp index af6204f6c5..19013361e6 100644 --- a/tests/QS/regtest-ot-refine-2/no_ot_precond_3.inp +++ b/tests/QS/regtest-ot-refine-2/no_ot_precond_3.inp @@ -1,9 +1,15 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT no_ot_precond_3 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS LSD MULTIP 2 - BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 @@ -16,9 +22,9 @@ SCF_GUESS ATOMIC &OT ALGORITHM IRAC - ORTHO_IRAC LWDN EPS_IRAC_SWITCH 0.0E0 MINIMIZER CG + ORTHO_IRAC LWDN PRECONDITIONER FULL_KINETIC PRECOND_SOLVER DEFAULT &END OT @@ -33,8 +39,8 @@ ABC 4.00 4.00 4.00 &END CELL &COORD - O 0.000000 0.000000 0.542338 - N 0.000000 0.000000 -0.619815 + O 0.000000 0.000000 0.542338 + N 0.000000 0.000000 -0.619815 &END COORD &KIND N BASIS_SET SZV-GTH @@ -46,8 +52,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT no_ot_precond_3 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-refine-2/no_ot_precond_5.inp b/tests/QS/regtest-ot-refine-2/no_ot_precond_5.inp index a723e54ab3..5094eb6ecf 100644 --- a/tests/QS/regtest-ot-refine-2/no_ot_precond_5.inp +++ b/tests/QS/regtest-ot-refine-2/no_ot_precond_5.inp @@ -1,9 +1,15 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT no_ot_precond_5 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS LSD MULTIP 2 - BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 @@ -16,9 +22,9 @@ SCF_GUESS ATOMIC &OT ALGORITHM IRAC - ORTHO_IRAC LWDN EPS_IRAC_SWITCH 0.0E0 MINIMIZER DIIS + ORTHO_IRAC LWDN PRECONDITIONER FULL_KINETIC PRECOND_SOLVER INVERSE_CHOLESKY &END OT @@ -33,8 +39,8 @@ ABC 4.00 4.00 4.00 &END CELL &COORD - O 0.000000 0.000000 0.542338 - N 0.000000 0.000000 -0.619815 + O 0.000000 0.000000 0.542338 + N 0.000000 0.000000 -0.619815 &END COORD &KIND N BASIS_SET SZV-GTH @@ -46,8 +52,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT no_ot_precond_5 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-refine-2/no_ot_precond_6.inp b/tests/QS/regtest-ot-refine-2/no_ot_precond_6.inp index fbe72303fd..4e8a405f39 100644 --- a/tests/QS/regtest-ot-refine-2/no_ot_precond_6.inp +++ b/tests/QS/regtest-ot-refine-2/no_ot_precond_6.inp @@ -1,9 +1,15 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT no_ot_precond_6 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS LSD MULTIP 2 - BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 @@ -16,9 +22,9 @@ SCF_GUESS ATOMIC &OT ALGORITHM IRAC - ORTHO_IRAC LWDN EPS_IRAC_SWITCH 0.0E0 MINIMIZER DIIS + ORTHO_IRAC LWDN PRECONDITIONER FULL_KINETIC PRECOND_SOLVER DEFAULT &END OT @@ -33,8 +39,8 @@ ABC 4.00 4.00 4.00 &END CELL &COORD - O 0.000000 0.000000 0.542338 - N 0.000000 0.000000 -0.619815 + O 0.000000 0.000000 0.542338 + N 0.000000 0.000000 -0.619815 &END COORD &KIND N BASIS_SET SZV-GTH @@ -46,8 +52,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT no_ot_precond_6 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-refine-2/no_ot_precond_7.inp b/tests/QS/regtest-ot-refine-2/no_ot_precond_7.inp index 121bff969c..ebf2f3de42 100644 --- a/tests/QS/regtest-ot-refine-2/no_ot_precond_7.inp +++ b/tests/QS/regtest-ot-refine-2/no_ot_precond_7.inp @@ -1,9 +1,15 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT no_ot_precond_7 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS LSD MULTIP 2 - BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 @@ -16,9 +22,9 @@ SCF_GUESS ATOMIC &OT ALGORITHM IRAC - ORTHO_IRAC LWDN EPS_IRAC_SWITCH 0.0E0 MINIMIZER DIIS + ORTHO_IRAC LWDN PRECONDITIONER FULL_SINGLE_INVERSE PRECOND_SOLVER DEFAULT &END OT @@ -33,8 +39,8 @@ ABC 4.00 4.00 4.00 &END CELL &COORD - O 0.000000 0.000000 0.542338 - N 0.000000 0.000000 -0.619815 + O 0.000000 0.000000 0.542338 + N 0.000000 0.000000 -0.619815 &END COORD &KIND N BASIS_SET SZV-GTH @@ -46,8 +52,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT no_ot_precond_7 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-refine-2/no_ot_precond_8.inp b/tests/QS/regtest-ot-refine-2/no_ot_precond_8.inp index 8f2de60cf1..53a7a8e1d5 100644 --- a/tests/QS/regtest-ot-refine-2/no_ot_precond_8.inp +++ b/tests/QS/regtest-ot-refine-2/no_ot_precond_8.inp @@ -1,9 +1,15 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT no_ot_precond_8 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS LSD MULTIP 2 - BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 @@ -16,9 +22,9 @@ SCF_GUESS ATOMIC &OT ALGORITHM IRAC - ORTHO_IRAC LWDN EPS_IRAC_SWITCH 0.0E0 MINIMIZER DIIS + ORTHO_IRAC LWDN PRECONDITIONER FULL_SINGLE_INVERSE PRECOND_SOLVER INVERSE_CHOLESKY &END OT @@ -33,8 +39,8 @@ ABC 4.00 4.00 4.00 &END CELL &COORD - O 0.000000 0.000000 0.542338 - N 0.000000 0.000000 -0.619815 + O 0.000000 0.000000 0.542338 + N 0.000000 0.000000 -0.619815 &END COORD &KIND N BASIS_SET SZV-GTH @@ -46,8 +52,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT no_ot_precond_8 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-refine-2/o2_ot_chol_1.inp b/tests/QS/regtest-ot-refine-2/o2_ot_chol_1.inp index 3b5e34ea5b..d6397c145d 100644 --- a/tests/QS/regtest-ot-refine-2/o2_ot_chol_1.inp +++ b/tests/QS/regtest-ot-refine-2/o2_ot_chol_1.inp @@ -1,10 +1,16 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT o2_ot_chol_1 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD MULTIP 3 + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID @@ -16,9 +22,9 @@ SCF_GUESS ATOMIC &OT ALGORITHM IRAC - ORTHO_IRAC CHOL EPS_IRAC_SWITCH 0.0E0 MINIMIZER CG + ORTHO_IRAC CHOL PRECONDITIONER FULL_ALL &END OT &END SCF @@ -32,8 +38,8 @@ ABC 4.00 4.00 4.00 &END CELL &COORD - O 0.000000 0.000000 0.608000 - O 0.000000 0.000000 -0.608000 + O 0.000000 0.000000 0.608000 + O 0.000000 0.000000 -0.608000 &END COORD &KIND O BASIS_SET DZVP-GTH @@ -41,8 +47,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT o2_ot_chol_1 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-refine-2/o2_ot_chol_diis_1.inp b/tests/QS/regtest-ot-refine-2/o2_ot_chol_diis_1.inp index 7401d13c98..74c1bea867 100644 --- a/tests/QS/regtest-ot-refine-2/o2_ot_chol_diis_1.inp +++ b/tests/QS/regtest-ot-refine-2/o2_ot_chol_diis_1.inp @@ -1,10 +1,16 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT o2_ot_chol_diis_1 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD MULTIP 3 + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID @@ -16,9 +22,9 @@ SCF_GUESS ATOMIC &OT ALGORITHM IRAC - ORTHO_IRAC CHOL EPS_IRAC_SWITCH 0.0E0 MINIMIZER DIIS + ORTHO_IRAC CHOL PRECONDITIONER FULL_ALL &END OT &END SCF @@ -32,8 +38,8 @@ ABC 4.00 4.00 4.00 &END CELL &COORD - O 0.000000 0.000000 0.608000 - O 0.000000 0.000000 -0.608000 + O 0.000000 0.000000 0.608000 + O 0.000000 0.000000 -0.608000 &END COORD &KIND O BASIS_SET DZVP-GTH @@ -41,8 +47,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT o2_ot_chol_diis_1 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-refine-2/o2_ot_lwdn_1.inp b/tests/QS/regtest-ot-refine-2/o2_ot_lwdn_1.inp index d9a3556014..0c1dc7e60b 100644 --- a/tests/QS/regtest-ot-refine-2/o2_ot_lwdn_1.inp +++ b/tests/QS/regtest-ot-refine-2/o2_ot_lwdn_1.inp @@ -1,10 +1,16 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT o2_ot_lwdn_1 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD MULTIP 3 + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID @@ -16,9 +22,9 @@ SCF_GUESS ATOMIC &OT ALGORITHM IRAC - ORTHO_IRAC LWDN EPS_IRAC_SWITCH 0.0E0 MINIMIZER CG + ORTHO_IRAC LWDN PRECONDITIONER FULL_ALL &END OT &END SCF @@ -32,8 +38,8 @@ ABC 4.00 4.00 4.00 &END CELL &COORD - O 0.000000 0.000000 0.608000 - O 0.000000 0.000000 -0.608000 + O 0.000000 0.000000 0.608000 + O 0.000000 0.000000 -0.608000 &END COORD &KIND O BASIS_SET DZVP-GTH @@ -41,8 +47,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT o2_ot_lwdn_1 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-refine-2/o2_ot_lwdn_diis_1.inp b/tests/QS/regtest-ot-refine-2/o2_ot_lwdn_diis_1.inp index e6f6636abc..9278c63f18 100644 --- a/tests/QS/regtest-ot-refine-2/o2_ot_lwdn_diis_1.inp +++ b/tests/QS/regtest-ot-refine-2/o2_ot_lwdn_diis_1.inp @@ -1,10 +1,16 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT o2_ot_lwdn_diis_1 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD MULTIP 3 + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID @@ -16,9 +22,9 @@ SCF_GUESS ATOMIC &OT ALGORITHM IRAC - ORTHO_IRAC LWDN EPS_IRAC_SWITCH 0.0E0 MINIMIZER DIIS + ORTHO_IRAC LWDN PRECONDITIONER FULL_ALL &END OT &END SCF @@ -32,8 +38,8 @@ ABC 4.00 4.00 4.00 &END CELL &COORD - O 0.000000 0.000000 0.608000 - O 0.000000 0.000000 -0.608000 + O 0.000000 0.000000 0.608000 + O 0.000000 0.000000 -0.608000 &END COORD &KIND O BASIS_SET DZVP-GTH @@ -41,8 +47,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT o2_ot_lwdn_diis_1 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-refine-3/h2o_ot_lwdn_on_the_fly_l1.inp b/tests/QS/regtest-ot-refine-3/h2o_ot_lwdn_on_the_fly_l1.inp index 466e83eacc..afd12a4dc5 100644 --- a/tests/QS/regtest-ot-refine-3/h2o_ot_lwdn_on_the_fly_l1.inp +++ b/tests/QS/regtest-ot-refine-3/h2o_ot_lwdn_on_the_fly_l1.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o_ot_lwdn_on_the_fly_l1 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -14,11 +20,11 @@ SCF_GUESS ATOMIC &OT ALGORITHM IRAC - ORTHO_IRAC LWDN EPS_IRAC_SWITCH 0.0E0 MINIMIZER CG - PRECONDITIONER FULL_KINETIC ON_THE_FLY_LOC T + ORTHO_IRAC LWDN + PRECONDITIONER FULL_KINETIC &END OT &END SCF &XC @@ -31,9 +37,9 @@ ABC 4.00 4.00 4.00 &END CELL &COORD - O 0.000000 0.000000 0.119173 - H 0.000000 0.759392 -0.476691 - H 0.000000 -0.759392 -0.476691 + O 0.000000 0.000000 0.119173 + H 0.000000 0.759392 -0.476691 + H 0.000000 -0.759392 -0.476691 &END COORD &KIND H BASIS_SET DZVP-GTH @@ -45,8 +51,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o_ot_lwdn_on_the_fly_l1 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-refine-3/h2o_ot_poly_on_the_fly_l1.inp b/tests/QS/regtest-ot-refine-3/h2o_ot_poly_on_the_fly_l1.inp index 41bfb63f89..d093562ff7 100644 --- a/tests/QS/regtest-ot-refine-3/h2o_ot_poly_on_the_fly_l1.inp +++ b/tests/QS/regtest-ot-refine-3/h2o_ot_poly_on_the_fly_l1.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o_ot_poly_on_the_fly_l1 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -14,11 +20,11 @@ SCF_GUESS ATOMIC &OT ALGORITHM IRAC - ORTHO_IRAC POLY EPS_IRAC_SWITCH 0.0E0 MINIMIZER CG - PRECONDITIONER FULL_KINETIC ON_THE_FLY_LOC T + ORTHO_IRAC POLY + PRECONDITIONER FULL_KINETIC &END OT &END SCF &XC @@ -31,9 +37,9 @@ ABC 4.00 4.00 4.00 &END CELL &COORD - O 0.000000 0.000000 0.119173 - H 0.000000 0.759392 -0.476691 - H 0.000000 -0.759392 -0.476691 + O 0.000000 0.000000 0.119173 + H 0.000000 0.759392 -0.476691 + H 0.000000 -0.759392 -0.476691 &END COORD &KIND H BASIS_SET DZVP-GTH @@ -45,8 +51,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o_ot_poly_on_the_fly_l1 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-refine-3/h2o_ot_precond_1.inp b/tests/QS/regtest-ot-refine-3/h2o_ot_precond_1.inp index 5b636eac10..4e90f59e65 100644 --- a/tests/QS/regtest-ot-refine-3/h2o_ot_precond_1.inp +++ b/tests/QS/regtest-ot-refine-3/h2o_ot_precond_1.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o_ot_precond_1_mp + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -14,9 +20,9 @@ SCF_GUESS ATOMIC &OT ALGORITHM IRAC - ORTHO_IRAC LWDN EPS_IRAC_SWITCH 0.0E0 MINIMIZER DIIS + ORTHO_IRAC LWDN PRECONDITIONER FULL_KINETIC PRECOND_SOLVER DEFAULT &END OT @@ -31,9 +37,9 @@ ABC 4.00 4.00 4.00 &END CELL &COORD - O 0.000000 0.000000 0.119173 - H 0.000000 0.759392 -0.476691 - H 0.000000 -0.759392 -0.476691 + O 0.000000 0.000000 0.119173 + H 0.000000 0.759392 -0.476691 + H 0.000000 -0.759392 -0.476691 &END COORD &KIND H BASIS_SET SZV-GTH @@ -45,8 +51,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o_ot_precond_1_mp - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-refine-3/h2o_ot_precond_2.inp b/tests/QS/regtest-ot-refine-3/h2o_ot_precond_2.inp index 35045292a6..8fd07fd76e 100644 --- a/tests/QS/regtest-ot-refine-3/h2o_ot_precond_2.inp +++ b/tests/QS/regtest-ot-refine-3/h2o_ot_precond_2.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o_ot_precond_2_mp + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -14,9 +20,9 @@ SCF_GUESS ATOMIC &OT ALGORITHM IRAC - ORTHO_IRAC LWDN EPS_IRAC_SWITCH 0.0E0 MINIMIZER CG + ORTHO_IRAC LWDN PRECONDITIONER FULL_KINETIC PRECOND_SOLVER DEFAULT &END OT @@ -31,9 +37,9 @@ ABC 4.00 4.00 4.00 &END CELL &COORD - O 0.000000 0.000000 0.119173 - H 0.000000 0.759392 -0.476691 - H 0.000000 -0.759392 -0.476691 + O 0.000000 0.000000 0.119173 + H 0.000000 0.759392 -0.476691 + H 0.000000 -0.759392 -0.476691 &END COORD &KIND H BASIS_SET SZV-GTH @@ -45,8 +51,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o_ot_precond_2_mp - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-refine-3/h2o_ot_precond_3.inp b/tests/QS/regtest-ot-refine-3/h2o_ot_precond_3.inp index 5b8e796e13..cfcd9145f3 100644 --- a/tests/QS/regtest-ot-refine-3/h2o_ot_precond_3.inp +++ b/tests/QS/regtest-ot-refine-3/h2o_ot_precond_3.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o_ot_precond_3_mp + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -14,9 +20,9 @@ SCF_GUESS ATOMIC &OT ALGORITHM IRAC - ORTHO_IRAC LWDN EPS_IRAC_SWITCH 0.0E0 MINIMIZER DIIS + ORTHO_IRAC LWDN PRECONDITIONER FULL_SINGLE_INVERSE PRECOND_SOLVER DEFAULT &END OT @@ -31,9 +37,9 @@ ABC 4.00 4.00 4.00 &END CELL &COORD - O 0.000000 0.000000 0.119173 - H 0.000000 0.759392 -0.476691 - H 0.000000 -0.759392 -0.476691 + O 0.000000 0.000000 0.119173 + H 0.000000 0.759392 -0.476691 + H 0.000000 -0.759392 -0.476691 &END COORD &KIND H BASIS_SET SZV-GTH @@ -45,8 +51,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o_ot_precond_3_mp - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-refine-3/h2o_ot_precond_4.inp b/tests/QS/regtest-ot-refine-3/h2o_ot_precond_4.inp index 0fe0ddf955..7ad0644e74 100644 --- a/tests/QS/regtest-ot-refine-3/h2o_ot_precond_4.inp +++ b/tests/QS/regtest-ot-refine-3/h2o_ot_precond_4.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o_ot_precond_4_mp + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -14,9 +20,9 @@ SCF_GUESS ATOMIC &OT ALGORITHM IRAC - ORTHO_IRAC LWDN EPS_IRAC_SWITCH 0.0E0 MINIMIZER CG + ORTHO_IRAC LWDN PRECONDITIONER FULL_SINGLE_INVERSE PRECOND_SOLVER DEFAULT &END OT @@ -31,9 +37,9 @@ ABC 4.00 4.00 4.00 &END CELL &COORD - O 0.000000 0.000000 0.119173 - H 0.000000 0.759392 -0.476691 - H 0.000000 -0.759392 -0.476691 + O 0.000000 0.000000 0.119173 + H 0.000000 0.759392 -0.476691 + H 0.000000 -0.759392 -0.476691 &END COORD &KIND H BASIS_SET SZV-GTH @@ -45,8 +51,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o_ot_precond_4_mp - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-refine-3/h2o_ot_refine_3.inp b/tests/QS/regtest-ot-refine-3/h2o_ot_refine_3.inp index 6d6eaa4ce3..565243eff3 100644 --- a/tests/QS/regtest-ot-refine-3/h2o_ot_refine_3.inp +++ b/tests/QS/regtest-ot-refine-3/h2o_ot_refine_3.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o_ot_refine_3 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -14,10 +20,10 @@ SCF_GUESS ATOMIC &OT ALGORITHM IRAC - ORTHO_IRAC POLY - MINIMIZER CG - PRECONDITIONER FULL_SINGLE_INVERSE LINE_SEARCH 2PNT + MINIMIZER CG + ORTHO_IRAC POLY + PRECONDITIONER FULL_SINGLE_INVERSE &END OT &END SCF &XC @@ -30,9 +36,9 @@ ABC 4.00 4.00 4.00 &END CELL &COORD - O 0.000000 0.000000 0.119173 - H 0.000000 0.759392 -0.476691 - H 0.000000 -0.759392 -0.476691 + O 0.000000 0.000000 0.119173 + H 0.000000 0.759392 -0.476691 + H 0.000000 -0.759392 -0.476691 &END COORD &KIND H BASIS_SET DZVP-GTH @@ -44,8 +50,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o_ot_refine_3 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-refine-3/h2o_ot_refine_4.inp b/tests/QS/regtest-ot-refine-3/h2o_ot_refine_4.inp index d6dc084c2b..9fafb903d0 100644 --- a/tests/QS/regtest-ot-refine-3/h2o_ot_refine_4.inp +++ b/tests/QS/regtest-ot-refine-3/h2o_ot_refine_4.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o_ot_refine_4 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -14,10 +20,10 @@ SCF_GUESS ATOMIC &OT ALGORITHM IRAC - ORTHO_IRAC POLY - MINIMIZER CG - PRECONDITIONER FULL_SINGLE LINE_SEARCH 2PNT + MINIMIZER CG + ORTHO_IRAC POLY + PRECONDITIONER FULL_SINGLE &END OT &END SCF &XC @@ -30,9 +36,9 @@ ABC 4.00 4.00 4.00 &END CELL &COORD - O 0.000000 0.000000 0.119173 - H 0.000000 0.759392 -0.476691 - H 0.000000 -0.759392 -0.476691 + O 0.000000 0.000000 0.119173 + H 0.000000 0.759392 -0.476691 + H 0.000000 -0.759392 -0.476691 &END COORD &KIND H BASIS_SET DZVP-GTH @@ -44,8 +50,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o_ot_refine_4 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-refine-3/o2_ot_lwdn_on_the_fly_l1.inp b/tests/QS/regtest-ot-refine-3/o2_ot_lwdn_on_the_fly_l1.inp index a604936496..985f62849d 100644 --- a/tests/QS/regtest-ot-refine-3/o2_ot_lwdn_on_the_fly_l1.inp +++ b/tests/QS/regtest-ot-refine-3/o2_ot_lwdn_on_the_fly_l1.inp @@ -1,10 +1,16 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT o2_ot_lwdn_on_the_fly_l1 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD MULTIP 3 + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID @@ -16,11 +22,11 @@ SCF_GUESS ATOMIC &OT ALGORITHM IRAC - ORTHO_IRAC POLY EPS_IRAC_SWITCH 0.0E0 MINIMIZER CG - PRECONDITIONER FULL_KINETIC ON_THE_FLY_LOC T + ORTHO_IRAC POLY + PRECONDITIONER FULL_KINETIC &END OT &END SCF &XC @@ -33,8 +39,8 @@ ABC 4.00 4.00 4.00 &END CELL &COORD - O 0.000000 0.000000 0.608000 - O 0.000000 0.000000 -0.608000 + O 0.000000 0.000000 0.608000 + O 0.000000 0.000000 -0.608000 &END COORD &KIND O BASIS_SET DZVP-GTH @@ -42,8 +48,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT o2_ot_lwdn_on_the_fly_l1 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-refine-3/o2_ot_poly_on_the_fly_l1.inp b/tests/QS/regtest-ot-refine-3/o2_ot_poly_on_the_fly_l1.inp index 663ce2e3bb..e1271c8472 100644 --- a/tests/QS/regtest-ot-refine-3/o2_ot_poly_on_the_fly_l1.inp +++ b/tests/QS/regtest-ot-refine-3/o2_ot_poly_on_the_fly_l1.inp @@ -1,10 +1,16 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT o2_ot_poly_on_the_fly_l1 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD MULTIP 3 + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID @@ -16,11 +22,11 @@ SCF_GUESS ATOMIC &OT ALGORITHM IRAC - ORTHO_IRAC POLY EPS_IRAC_SWITCH 0.0E0 MINIMIZER CG - PRECONDITIONER FULL_KINETIC ON_THE_FLY_LOC T + ORTHO_IRAC POLY + PRECONDITIONER FULL_KINETIC &END OT &END SCF &XC @@ -33,8 +39,8 @@ ABC 4.00 4.00 4.00 &END CELL &COORD - O 0.000000 0.000000 0.608000 - O 0.000000 0.000000 -0.608000 + O 0.000000 0.000000 0.608000 + O 0.000000 0.000000 -0.608000 &END COORD &KIND O BASIS_SET DZVP-GTH @@ -42,8 +48,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT o2_ot_poly_on_the_fly_l1 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-refine-3/o2_ot_refine_3.inp b/tests/QS/regtest-ot-refine-3/o2_ot_refine_3.inp index e00cb2c447..1d19bfe1c0 100644 --- a/tests/QS/regtest-ot-refine-3/o2_ot_refine_3.inp +++ b/tests/QS/regtest-ot-refine-3/o2_ot_refine_3.inp @@ -1,10 +1,16 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT o2_ot_refine_3 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD MULTIP 3 + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID @@ -16,10 +22,10 @@ SCF_GUESS ATOMIC &OT ALGORITHM IRAC - ORTHO_IRAC POLY - MINIMIZER CG - PRECONDITIONER FULL_SINGLE_INVERSE LINE_SEARCH 2PNT + MINIMIZER CG + ORTHO_IRAC POLY + PRECONDITIONER FULL_SINGLE_INVERSE &END OT &END SCF &XC @@ -32,8 +38,8 @@ ABC 4.00 4.00 4.00 &END CELL &COORD - O 0.000000 0.000000 0.608000 - O 0.000000 0.000000 -0.608000 + O 0.000000 0.000000 0.608000 + O 0.000000 0.000000 -0.608000 &END COORD &KIND O BASIS_SET DZVP-GTH @@ -41,8 +47,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT o2_ot_refine_3 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-refine-3/o2_ot_refine_4.inp b/tests/QS/regtest-ot-refine-3/o2_ot_refine_4.inp index 626ec758d2..aea00d5acd 100644 --- a/tests/QS/regtest-ot-refine-3/o2_ot_refine_4.inp +++ b/tests/QS/regtest-ot-refine-3/o2_ot_refine_4.inp @@ -1,10 +1,16 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT o2_ot_refine_4 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD MULTIP 3 + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID @@ -16,10 +22,10 @@ SCF_GUESS ATOMIC &OT ALGORITHM IRAC - ORTHO_IRAC POLY - MINIMIZER CG - PRECONDITIONER FULL_SINGLE LINE_SEARCH 2PNT + MINIMIZER CG + ORTHO_IRAC POLY + PRECONDITIONER FULL_SINGLE &END OT &END SCF &XC @@ -32,8 +38,8 @@ ABC 4.00 4.00 4.00 &END CELL &COORD - O 0.000000 0.000000 0.608000 - O 0.000000 0.000000 -0.608000 + O 0.000000 0.000000 0.608000 + O 0.000000 0.000000 -0.608000 &END COORD &KIND O BASIS_SET DZVP-GTH @@ -41,8 +47,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT o2_ot_refine_4 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-refine/ethylene_l1_loc.inp b/tests/QS/regtest-ot-refine/ethylene_l1_loc.inp index 3e821f2e23..f7d681472c 100644 --- a/tests/QS/regtest-ot-refine/ethylene_l1_loc.inp +++ b/tests/QS/regtest-ot-refine/ethylene_l1_loc.inp @@ -1,11 +1,27 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ethylene_l1_loc + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS + &LOCALIZE + EPS_LOCALIZATION 1.0E-10 + METHOD L1SD + &PRINT + &WANNIER_CENTERS + &END WANNIER_CENTERS + &END PRINT + &END LOCALIZE &MGRID CUTOFF 200 &END MGRID + &PRINT + &END PRINT &QS &END QS &SCF @@ -17,28 +33,18 @@ &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &END XC - &LOCALIZE - METHOD L1SD - EPS_LOCALIZATION 1.0E-10 - &PRINT - &WANNIER_CENTERS - &END - &END - &END - &PRINT - &END PRINT &END DFT &SUBSYS &CELL ABC 8.00 8.00 8.00 &END CELL &COORD - C 0.000000 0.000000 0.665040 - C 0.000000 0.000000 -0.665040 - H 0.000000 0.923262 1.237825 - H 0.000000 0.923262 -1.237825 - H 0.000000 -0.923262 -1.237825 - H 0.000000 -0.923262 1.237825 + C 0.000000 0.000000 0.665040 + C 0.000000 0.000000 -0.665040 + H 0.000000 0.923262 1.237825 + H 0.000000 0.923262 -1.237825 + H 0.000000 -0.923262 -1.237825 + H 0.000000 -0.923262 1.237825 &END COORD &KIND H BASIS_SET DZVP-GTH @@ -50,8 +56,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ethylene_l1_loc - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-refine/h2o_ot_refine_1.inp b/tests/QS/regtest-ot-refine/h2o_ot_refine_1.inp index e8e7ac58b1..b04200d766 100644 --- a/tests/QS/regtest-ot-refine/h2o_ot_refine_1.inp +++ b/tests/QS/regtest-ot-refine/h2o_ot_refine_1.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o_ot_refine_1 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -14,10 +20,10 @@ SCF_GUESS ATOMIC &OT ALGORITHM IRAC - ORTHO_IRAC POLY - MINIMIZER CG - PRECONDITIONER FULL_ALL LINE_SEARCH 2PNT + MINIMIZER CG + ORTHO_IRAC POLY + PRECONDITIONER FULL_ALL &END OT &END SCF &XC @@ -30,9 +36,9 @@ ABC 8.00 8.00 8.00 &END CELL &COORD - O 0.000000 0.000000 0.119173 - H 0.000000 0.759392 -0.476691 - H 0.000000 -0.759392 -0.476691 + O 0.000000 0.000000 0.119173 + H 0.000000 0.759392 -0.476691 + H 0.000000 -0.759392 -0.476691 &END COORD &KIND H BASIS_SET DZVP-GTH @@ -44,8 +50,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o_ot_refine_1 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-refine/h2o_ot_refine_2.inp b/tests/QS/regtest-ot-refine/h2o_ot_refine_2.inp index 923fb7ca51..d8228625f5 100644 --- a/tests/QS/regtest-ot-refine/h2o_ot_refine_2.inp +++ b/tests/QS/regtest-ot-refine/h2o_ot_refine_2.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o_ot_refine_2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -14,10 +20,10 @@ SCF_GUESS ATOMIC &OT ALGORITHM IRAC - ORTHO_IRAC POLY - MINIMIZER CG - PRECONDITIONER FULL_KINETIC LINE_SEARCH 2PNT + MINIMIZER CG + ORTHO_IRAC POLY + PRECONDITIONER FULL_KINETIC &END OT &END SCF &XC @@ -30,9 +36,9 @@ ABC 8.00 8.00 8.00 &END CELL &COORD - O 0.000000 0.000000 0.119173 - H 0.000000 0.759392 -0.476691 - H 0.000000 -0.759392 -0.476691 + O 0.000000 0.000000 0.119173 + H 0.000000 0.759392 -0.476691 + H 0.000000 -0.759392 -0.476691 &END COORD &KIND H BASIS_SET DZVP-GTH @@ -44,8 +50,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o_ot_refine_2 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-refine/h2o_ot_refine_diis_1.inp b/tests/QS/regtest-ot-refine/h2o_ot_refine_diis_1.inp index 61795816ab..025b6d8cca 100644 --- a/tests/QS/regtest-ot-refine/h2o_ot_refine_diis_1.inp +++ b/tests/QS/regtest-ot-refine/h2o_ot_refine_diis_1.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o_ot_refine_diis_1 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -14,8 +20,8 @@ SCF_GUESS ATOMIC &OT ALGORITHM IRAC - ORTHO_IRAC POLY MINIMIZER DIIS + ORTHO_IRAC POLY PRECONDITIONER FULL_ALL &END OT &END SCF @@ -29,9 +35,9 @@ ABC 8.00 8.00 8.00 &END CELL &COORD - O 0.000000 0.000000 0.119173 - H 0.000000 0.759392 -0.476691 - H 0.000000 -0.759392 -0.476691 + O 0.000000 0.000000 0.119173 + H 0.000000 0.759392 -0.476691 + H 0.000000 -0.759392 -0.476691 &END COORD &KIND H BASIS_SET DZVP-GTH @@ -43,8 +49,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o_ot_refine_diis_1 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-refine/h2o_ot_refine_diis_2.inp b/tests/QS/regtest-ot-refine/h2o_ot_refine_diis_2.inp index 74a111c052..746891f407 100644 --- a/tests/QS/regtest-ot-refine/h2o_ot_refine_diis_2.inp +++ b/tests/QS/regtest-ot-refine/h2o_ot_refine_diis_2.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o_ot_refine_diis_2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -14,8 +20,8 @@ SCF_GUESS ATOMIC &OT ALGORITHM IRAC - ORTHO_IRAC POLY MINIMIZER DIIS + ORTHO_IRAC POLY PRECONDITIONER FULL_KINETIC &END OT &END SCF @@ -29,9 +35,9 @@ ABC 8.00 8.00 8.00 &END CELL &COORD - O 0.000000 0.000000 0.119173 - H 0.000000 0.759392 -0.476691 - H 0.000000 -0.759392 -0.476691 + O 0.000000 0.000000 0.119173 + H 0.000000 0.759392 -0.476691 + H 0.000000 -0.759392 -0.476691 &END COORD &KIND H BASIS_SET DZVP-GTH @@ -43,8 +49,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o_ot_refine_diis_2 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-refine/o2_ot_refine_1.inp b/tests/QS/regtest-ot-refine/o2_ot_refine_1.inp index a6acf5bca4..19cf51e1c0 100644 --- a/tests/QS/regtest-ot-refine/o2_ot_refine_1.inp +++ b/tests/QS/regtest-ot-refine/o2_ot_refine_1.inp @@ -1,10 +1,16 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT o2_ot_refine_1 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD MULTIP 3 + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID @@ -16,10 +22,10 @@ SCF_GUESS ATOMIC &OT ALGORITHM IRAC - ORTHO_IRAC POLY - MINIMIZER CG - PRECONDITIONER FULL_ALL LINE_SEARCH 2PNT + MINIMIZER CG + ORTHO_IRAC POLY + PRECONDITIONER FULL_ALL &END OT &END SCF &XC @@ -32,8 +38,8 @@ ABC 8.00 8.00 8.00 &END CELL &COORD - O 0.000000 0.000000 0.608000 - O 0.000000 0.000000 -0.608000 + O 0.000000 0.000000 0.608000 + O 0.000000 0.000000 -0.608000 &END COORD &KIND O BASIS_SET DZVP-GTH @@ -41,8 +47,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT o2_ot_refine_1 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-refine/o2_ot_refine_2.inp b/tests/QS/regtest-ot-refine/o2_ot_refine_2.inp index a52998e72e..575c747bc5 100644 --- a/tests/QS/regtest-ot-refine/o2_ot_refine_2.inp +++ b/tests/QS/regtest-ot-refine/o2_ot_refine_2.inp @@ -1,10 +1,16 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT o2_ot_refine_2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD MULTIP 3 + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID @@ -16,10 +22,10 @@ SCF_GUESS ATOMIC &OT ALGORITHM IRAC - ORTHO_IRAC POLY - MINIMIZER CG - PRECONDITIONER FULL_KINETIC LINE_SEARCH 2PNT + MINIMIZER CG + ORTHO_IRAC POLY + PRECONDITIONER FULL_KINETIC &END OT &END SCF &XC @@ -32,8 +38,8 @@ ABC 8.00 8.00 8.00 &END CELL &COORD - O 0.000000 0.000000 0.608000 - O 0.000000 0.000000 -0.608000 + O 0.000000 0.000000 0.608000 + O 0.000000 0.000000 -0.608000 &END COORD &KIND O BASIS_SET DZVP-GTH @@ -41,8 +47,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT o2_ot_refine_2 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-refine/o2_ot_refine_diis_1.inp b/tests/QS/regtest-ot-refine/o2_ot_refine_diis_1.inp index e6c523551a..16a7cd2a16 100644 --- a/tests/QS/regtest-ot-refine/o2_ot_refine_diis_1.inp +++ b/tests/QS/regtest-ot-refine/o2_ot_refine_diis_1.inp @@ -1,10 +1,16 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT o2_ot_refine_diis_1 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD MULTIP 3 + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID @@ -16,8 +22,8 @@ SCF_GUESS ATOMIC &OT ALGORITHM IRAC - ORTHO_IRAC POLY MINIMIZER DIIS + ORTHO_IRAC POLY PRECONDITIONER FULL_ALL &END OT &END SCF @@ -31,8 +37,8 @@ ABC 8.00 8.00 8.00 &END CELL &COORD - O 0.000000 0.000000 0.608000 - O 0.000000 0.000000 -0.608000 + O 0.000000 0.000000 0.608000 + O 0.000000 0.000000 -0.608000 &END COORD &KIND O BASIS_SET DZVP-GTH @@ -40,8 +46,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT o2_ot_refine_diis_1 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-refine/o2_ot_refine_diis_2.inp b/tests/QS/regtest-ot-refine/o2_ot_refine_diis_2.inp index 49737dff02..9a8d85e968 100644 --- a/tests/QS/regtest-ot-refine/o2_ot_refine_diis_2.inp +++ b/tests/QS/regtest-ot-refine/o2_ot_refine_diis_2.inp @@ -1,10 +1,16 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT o2_ot_refine_diis_2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS LSD MULTIP 3 + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID @@ -16,8 +22,8 @@ SCF_GUESS ATOMIC &OT ALGORITHM IRAC - ORTHO_IRAC POLY MINIMIZER DIIS + ORTHO_IRAC POLY PRECONDITIONER FULL_KINETIC &END OT &END SCF @@ -31,8 +37,8 @@ ABC 8.00 8.00 8.00 &END CELL &COORD - O 0.000000 0.000000 0.608000 - O 0.000000 0.000000 -0.608000 + O 0.000000 0.000000 0.608000 + O 0.000000 0.000000 -0.608000 &END COORD &KIND O BASIS_SET DZVP-GTH @@ -40,8 +46,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT o2_ot_refine_diis_2 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot-refine/o2_ot_refine_roks.inp b/tests/QS/regtest-ot-refine/o2_ot_refine_roks.inp index 42355af817..f13b6dba6d 100644 --- a/tests/QS/regtest-ot-refine/o2_ot_refine_roks.inp +++ b/tests/QS/regtest-ot-refine/o2_ot_refine_roks.inp @@ -1,10 +1,16 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT o2_ot_refine_roks + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS + MULTIP 3 POTENTIAL_FILE_NAME GTH_POTENTIALS ROKS - MULTIP 3 &MGRID CUTOFF 200 &END MGRID @@ -16,10 +22,10 @@ SCF_GUESS ATOMIC &OT ALGORITHM IRAC - ORTHO_IRAC POLY - MINIMIZER CG - PRECONDITIONER FULL_SINGLE_INVERSE LINE_SEARCH 2PNT + MINIMIZER CG + ORTHO_IRAC POLY + PRECONDITIONER FULL_SINGLE_INVERSE ROTATION &END OT &END SCF @@ -33,8 +39,8 @@ ABC 8.00 8.00 8.00 &END CELL &COORD - O 0.000000 0.000000 0.608000 - O 0.000000 0.000000 -0.608000 + O 0.000000 0.000000 0.608000 + O 0.000000 0.000000 -0.608000 &END COORD &KIND O BASIS_SET DZVP-GTH @@ -42,8 +48,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT o2_ot_refine_roks - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ot/C2H4-elf.inp b/tests/QS/regtest-ot/C2H4-elf.inp index bd798ffe7e..ffe3ed4677 100644 --- a/tests/QS/regtest-ot/C2H4-elf.inp +++ b/tests/QS/regtest-ot/C2H4-elf.inp @@ -1,14 +1,31 @@ +&GLOBAL + PROJECT C2H4_charge_elf +&END GLOBAL &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL CHARGE +1 LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID + &PRINT + &ELF_CUBE + ADD_LAST NUMERIC + &EACH + QS_SCF 0 + &END EACH + &END ELF_CUBE + &MULLIKEN + ADD_LAST NUMERIC + &EACH + QS_SCF 0 + &END EACH + &END MULLIKEN + &END PRINT &QS EPS_DEFAULT 1.0E-8 &END QS @@ -22,34 +39,18 @@ &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - - &PRINT - &MULLIKEN - &EACH - QS_SCF 0 - &END - ADD_LAST NUMERIC - &END - &ELF_CUBE - &EACH - QS_SCF 0 - &END - ADD_LAST NUMERIC - &END - &END - &END DFT &SUBSYS &CELL ABC 6.0 6.0 8.0 &END CELL &COORD - C -0.2558206925 -0.0439868417 0.6850619693 - C -0.2214915625 -0.0386665897 -0.6514432536 - H -0.4100752923 0.8714166677 1.2581094627 - H -0.1401850725 -0.9650616559 1.2579495323 - H -0.0795226532 -0.9560364450 -1.2252531634 - H -0.3528336094 0.8817708920 -1.2228724740 + C -0.2558206925 -0.0439868417 0.6850619693 + C -0.2214915625 -0.0386665897 -0.6514432536 + H -0.4100752923 0.8714166677 1.2581094627 + H -0.1401850725 -0.9650616559 1.2579495323 + H -0.0795226532 -0.9560364450 -1.2252531634 + H -0.3528336094 0.8817708920 -1.2228724740 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -61,6 +62,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT C2H4_charge_elf -&END GLOBAL diff --git a/tests/QS/regtest-ot/C2H4-init.inp b/tests/QS/regtest-ot/C2H4-init.inp index 37b6506c8d..41cc626305 100644 --- a/tests/QS/regtest-ot/C2H4-init.inp +++ b/tests/QS/regtest-ot/C2H4-init.inp @@ -1,11 +1,14 @@ +&GLOBAL + PROJECT C2H4-INIT +&END GLOBAL &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL CHARGE +1 LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID @@ -28,12 +31,12 @@ ABC 6.0 6.0 8.0 &END CELL &COORD - C -0.2558206925 -0.0439868417 0.6850619693 - C -0.2214915625 -0.0386665897 -0.6514432536 - H -0.4100752923 0.8714166677 1.2581094627 - H -0.1401850725 -0.9650616559 1.2579495323 - H -0.0795226532 -0.9560364450 -1.2252531634 - H -0.3528336094 0.8817708920 -1.2228724740 + C -0.2558206925 -0.0439868417 0.6850619693 + C -0.2214915625 -0.0386665897 -0.6514432536 + H -0.4100752923 0.8714166677 1.2581094627 + H -0.1401850725 -0.9650616559 1.2579495323 + H -0.0795226532 -0.9560364450 -1.2252531634 + H -0.3528336094 0.8817708920 -1.2228724740 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -45,6 +48,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT C2H4-INIT -&END GLOBAL diff --git a/tests/QS/regtest-ot/C2H4.inp b/tests/QS/regtest-ot/C2H4.inp index a49fd4aa28..73ddd525b0 100644 --- a/tests/QS/regtest-ot/C2H4.inp +++ b/tests/QS/regtest-ot/C2H4.inp @@ -1,23 +1,37 @@ -#CPQA DEPENDS C2H4-init.inp +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT C2H4 + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &END MD +&END MOTION + +#CPQA DEPENDS C2H4-init.inp &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL - RESTART_FILE_NAME C2H4-INIT-RESTART.wfn - ROKS CHARGE +1 + POTENTIAL_FILE_NAME POTENTIAL + RESTART_FILE_NAME C2H4-INIT-RESTART.wfn + ROKS &MGRID CUTOFF 100 &END MGRID &QS EPS_DEFAULT 1.0E-8 &MULLIKEN_RESTRAINT - TARGET 1.0 - STRENGTH 0.3 ATOMS 1 - &END + STRENGTH 0.3 + TARGET 1.0 + &END MULLIKEN_RESTRAINT &END QS &SCF IGNORE_CONVERGENCE_FAILURE @@ -28,7 +42,7 @@ &END OT &END SCF &SIC - sic_method MAURI_SPZ + SIC_METHOD MAURI_SPZ SIC_SCALING_A 0.2 SIC_SCALING_B 0.0 &END SIC @@ -42,12 +56,12 @@ ABC 6.0 6.0 8.0 &END CELL &COORD - C -0.2558206925 -0.0439868417 0.6850619693 - C -0.2214915625 -0.0386665897 -0.6514432536 - H -0.4100752923 0.8714166677 1.2581094627 - H -0.1401850725 -0.9650616559 1.2579495323 - H -0.0795226532 -0.9560364450 -1.2252531634 - H -0.3528336094 0.8817708920 -1.2228724740 + C -0.2558206925 -0.0439868417 0.6850619693 + C -0.2214915625 -0.0386665897 -0.6514432536 + H -0.4100752923 0.8714166677 1.2581094627 + H -0.1401850725 -0.9650616559 1.2579495323 + H -0.0795226532 -0.9560364450 -1.2252531634 + H -0.3528336094 0.8817708920 -1.2228724740 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -59,17 +73,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT C2H4 - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-ot/H2-BECKE-MD.inp b/tests/QS/regtest-ot/H2-BECKE-MD.inp index c3bd31af44..b36b877adb 100644 --- a/tests/QS/regtest-ot/H2-BECKE-MD.inp +++ b/tests/QS/regtest-ot/H2-BECKE-MD.inp @@ -1,49 +1,64 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2-BECKE-MD + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP 0.2 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL - UKS + UKS &MGRID CUTOFF 100 &END MGRID &QS + EPS_DEFAULT 1.0E-12 EXTRAPOLATION PS EXTRAPOLATION_ORDER 1 - EPS_DEFAULT 1.0E-12 &CDFT + STRENGTH -0.000000000000000000 + TARGET 0.2000 TYPE_OF_CONSTRAINT BECKE - STRENGTH -0.000000000000000000 - TARGET 0.2000 &ATOM_GROUP - ATOMS 1 2 - COEFF 1 -1 + ATOMS 1 2 + COEFF 1 -1 &END ATOM_GROUP &BECKE_CONSTRAINT - CUTOFF_TYPE GLOBAL + CUTOFF_TYPE GLOBAL ! 6.0 bohr - GLOBAL_CUTOFF 3.1750632515399997 + GLOBAL_CUTOFF 3.1750632515399997 &END BECKE_CONSTRAINT &OUTER_SCF - OPTIMIZER DIIS - TYPE CDFT_CONSTRAINT EPS_SCF 5.0E-3 MAX_SCF 35 - &END - &END + OPTIMIZER DIIS + TYPE CDFT_CONSTRAINT + &END OUTER_SCF + &END CDFT &END QS &SCF EPS_SCF 5.0E-5 IGNORE_CONVERGENCE_FAILURE MAX_SCF 70 SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - &END OT - &OUTER_SCF ON - EPS_SCF 5.0E-5 - MAX_SCF 2 - &END + &OT + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF ON + EPS_SCF 5.0E-5 + MAX_SCF 2 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE @@ -55,8 +70,8 @@ ABC 3.00 3.0 3.0 &END CELL &COORD - H -3.0000065198 0.0 0.0 - H -4.03001433862 0.0 0.0 + H -3.0000065198 0.0 0.0 + H -4.03001433862 0.0 0.0 &END COORD &KIND C BASIS_SET DZVP-GTH-BLYP @@ -72,16 +87,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2-BECKE-MD - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 0.2 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-ot/H2-diffBECKE-ET_coupling.inp b/tests/QS/regtest-ot/H2-diffBECKE-ET_coupling.inp index 8336683d37..6a120b42d6 100644 --- a/tests/QS/regtest-ot/H2-diffBECKE-ET_coupling.inp +++ b/tests/QS/regtest-ot/H2-diffBECKE-ET_coupling.inp @@ -1,20 +1,36 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2-diffBECKE-ET_coupling + RUN_TYPE ENERGY +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP 0.2 + &END MD +&END MOTION + ! Mixed force_eval for CDFT coupling &MULTIPLE_FORCE_EVALS FORCE_EVAL_ORDER 2 3 MULTIPLE_SUBSYS F -&END +&END MULTIPLE_FORCE_EVALS + &FORCE_EVAL METHOD MIXED &MIXED MIXING_TYPE MIXED_CDFT - NGROUPS 1 + NGROUPS 1 &MIXED_CDFT - LAMBDA 0.0 COUPLING 1 + LAMBDA 0.0 &END MIXED_CDFT &PRINT &PROGRAM_RUN_INFO - &END + &END PROGRAM_RUN_INFO &END PRINT &END MIXED &SUBSYS @@ -22,8 +38,8 @@ ABC 3.00 3.0 3.0 &END CELL &COORD - H -3.0000065198 0.0 0.0 - H -4.03001433862 0.0 0.0 + H -3.0000065198 0.0 0.0 + H -4.03001433862 0.0 0.0 &END COORD &KIND C BASIS_SET DZVP-GTH-BLYP @@ -39,6 +55,7 @@ &END KIND &END SUBSYS &END FORCE_EVAL + ! Force_eval A &FORCE_EVAL METHOD Quickstep @@ -50,41 +67,41 @@ CUTOFF 150 &END MGRID &QS + EPS_DEFAULT 1.0E-12 EXTRAPOLATION PS EXTRAPOLATION_ORDER 1 - EPS_DEFAULT 1.0E-12 &CDFT + STRENGTH -0.000000000000000000 + TARGET 0.2000 TYPE_OF_CONSTRAINT BECKE - STRENGTH -0.000000000000000000 - TARGET 0.2000 &ATOM_GROUP - ATOMS 1 2 - COEFF 1 -1 + ATOMS 1 2 + COEFF 1 -1 &END ATOM_GROUP &BECKE_CONSTRAINT - CUTOFF_TYPE GLOBAL + CUTOFF_TYPE GLOBAL ! 6.0 bohr - GLOBAL_CUTOFF 3.1750632515399997 + GLOBAL_CUTOFF 3.1750632515399997 &END BECKE_CONSTRAINT &OUTER_SCF - OPTIMIZER DIIS - TYPE CDFT_CONSTRAINT EPS_SCF 5.0E-3 MAX_SCF 35 - &END - &END + OPTIMIZER DIIS + TYPE CDFT_CONSTRAINT + &END OUTER_SCF + &END CDFT &END QS &SCF EPS_SCF 5.0E-5 - SCF_GUESS ATOMIC MAX_SCF 70 - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - &END OT - &OUTER_SCF ON - EPS_SCF 5.0E-5 - MAX_SCF 2 - &END + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF ON + EPS_SCF 5.0E-5 + MAX_SCF 2 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE @@ -96,8 +113,8 @@ ABC 3.00 3.0 3.0 &END CELL &COORD - H -3.0000065198 0.0 0.0 - H -4.03001433862 0.0 0.0 + H -3.0000065198 0.0 0.0 + H -4.03001433862 0.0 0.0 &END COORD &KIND C BASIS_SET DZVP-GTH-BLYP @@ -113,6 +130,7 @@ &END KIND &END SUBSYS &END FORCE_EVAL + ! Force_eval B &FORCE_EVAL METHOD Quickstep @@ -124,41 +142,41 @@ CUTOFF 150 &END MGRID &QS + EPS_DEFAULT 1.0E-12 EXTRAPOLATION PS EXTRAPOLATION_ORDER 1 - EPS_DEFAULT 1.0E-12 &CDFT + STRENGTH -0.000000000000000000 + TARGET -0.2000 TYPE_OF_CONSTRAINT BECKE - STRENGTH -0.000000000000000000 - TARGET -0.2000 &ATOM_GROUP - ATOMS 1 2 - COEFF 1 -1 + ATOMS 1 2 + COEFF 1 -1 &END ATOM_GROUP &BECKE_CONSTRAINT - CUTOFF_TYPE GLOBAL + CUTOFF_TYPE GLOBAL ! 6.0 bohr - GLOBAL_CUTOFF 3.1750632515399997 + GLOBAL_CUTOFF 3.1750632515399997 &END BECKE_CONSTRAINT &OUTER_SCF - OPTIMIZER DIIS - TYPE CDFT_CONSTRAINT EPS_SCF 5.0E-3 MAX_SCF 35 - &END - &END + OPTIMIZER DIIS + TYPE CDFT_CONSTRAINT + &END OUTER_SCF + &END CDFT &END QS &SCF EPS_SCF 5.0E-5 - SCF_GUESS ATOMIC MAX_SCF 70 - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - &END OT - &OUTER_SCF ON - EPS_SCF 5.0E-5 - MAX_SCF 2 - &END + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF ON + EPS_SCF 5.0E-5 + MAX_SCF 2 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE @@ -170,8 +188,8 @@ ABC 3.00 3.0 3.0 &END CELL &COORD - H -3.0000065198 0.0 0.0 - H -4.03001433862 0.0 0.0 + H -3.0000065198 0.0 0.0 + H -4.03001433862 0.0 0.0 &END COORD &KIND C BASIS_SET DZVP-GTH-BLYP @@ -187,16 +205,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2-diffBECKE-ET_coupling - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 0.2 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-ot/H2O-geo-dos-1.inp b/tests/QS/regtest-ot/H2O-geo-dos-1.inp index fd1d054368..80cd58b082 100644 --- a/tests/QS/regtest-ot/H2O-geo-dos-1.inp +++ b/tests/QS/regtest-ot/H2O-geo-dos-1.inp @@ -1,19 +1,32 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-geo-dos + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 4 + OPTIMIZER BFGS + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - &PRINT - &DOS - DELTA_E 0.0 - &EACH - GEO_OPT 2 - &END - &END - &END BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID + &PRINT + &DOS + DELTA_E 0.0 + &EACH + GEO_OPT 2 + &END EACH + &END DOS + &END PRINT &QS EPS_DEFAULT 1.0E-12 EXTRAPOLATION PS @@ -26,7 +39,7 @@ MAX_SCF 10 SCF_GUESS ATOMIC &OT OFF - &END + &END OT &END SCF &XC &XC_FUNCTIONAL PADE @@ -38,9 +51,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH @@ -55,14 +68,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&MOTION - &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 4 - &END -&END -&GLOBAL - PROJECT H2O-geo-dos - PRINT_LEVEL LOW - RUN_TYPE GEO_OPT -&END GLOBAL diff --git a/tests/QS/regtest-ot/H2O-geo-dos-2.inp b/tests/QS/regtest-ot/H2O-geo-dos-2.inp index f519b704af..c1b58cf8a2 100644 --- a/tests/QS/regtest-ot/H2O-geo-dos-2.inp +++ b/tests/QS/regtest-ot/H2O-geo-dos-2.inp @@ -1,20 +1,33 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-geo-dos + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 4 + OPTIMIZER BFGS + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - &PRINT - &DOS - APPEND - DELTA_E 0.001 - &EACH - GEO_OPT 2 - &END - &END - &END BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID + &PRINT + &DOS + APPEND + DELTA_E 0.001 + &EACH + GEO_OPT 2 + &END EACH + &END DOS + &END PRINT &QS EPS_DEFAULT 1.0E-12 EXTRAPOLATION PS @@ -27,7 +40,7 @@ MAX_SCF 10 SCF_GUESS ATOMIC &OT OFF - &END + &END OT &END SCF &XC &XC_FUNCTIONAL PADE @@ -39,9 +52,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH @@ -56,14 +69,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&MOTION - &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 4 - &END -&END -&GLOBAL - PROJECT H2O-geo-dos - PRINT_LEVEL LOW - RUN_TYPE GEO_OPT -&END GLOBAL diff --git a/tests/QS/regtest-ot/H2O-geo-ot-evals.inp b/tests/QS/regtest-ot/H2O-geo-ot-evals.inp index 88114a65c1..994c921085 100644 --- a/tests/QS/regtest-ot/H2O-geo-ot-evals.inp +++ b/tests/QS/regtest-ot/H2O-geo-ot-evals.inp @@ -1,17 +1,30 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-geo-ot-evals + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + OPTIMIZER BFGS + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - &PRINT - &MO_CUBES - NHOMO 1 - WRITE_CUBE FALSE - &END - &END BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID + &PRINT + &MO_CUBES + NHOMO 1 + WRITE_CUBE FALSE + &END MO_CUBES + &END PRINT &QS EPS_DEFAULT 1.0E-12 EXTRAPOLATION PS @@ -23,7 +36,7 @@ MAX_SCF 3 SCF_GUESS ATOMIC &OT - &END + &END OT &END SCF &XC &XC_FUNCTIONAL PADE @@ -35,9 +48,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH @@ -52,14 +65,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&MOTION - &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 2 - &END -&END -&GLOBAL - PROJECT H2O-geo-ot-evals - PRINT_LEVEL MEDIUM - RUN_TYPE GEO_OPT -&END GLOBAL diff --git a/tests/QS/regtest-ot/H2O-geo-ot-lumo-all.inp b/tests/QS/regtest-ot/H2O-geo-ot-lumo-all.inp index 67bcd8f2f0..f28675bbfd 100644 --- a/tests/QS/regtest-ot/H2O-geo-ot-lumo-all.inp +++ b/tests/QS/regtest-ot/H2O-geo-ot-lumo-all.inp @@ -1,16 +1,29 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-geo-ot-pdos-lumo-comp + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + OPTIMIZER BFGS + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - &PRINT - &MO_CUBES - NLUMO -1 - &END - &END BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID + &PRINT + &MO_CUBES + NLUMO -1 + &END MO_CUBES + &END PRINT &QS EPS_DEFAULT 1.0E-12 EXTRAPOLATION PS @@ -22,7 +35,7 @@ MAX_SCF 10 SCF_GUESS ATOMIC &OT - &END + &END OT &END SCF &XC &XC_FUNCTIONAL PADE @@ -34,9 +47,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH @@ -51,14 +64,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&MOTION - &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 1 - &END -&END -&GLOBAL - PROJECT H2O-geo-ot-pdos-lumo-comp - PRINT_LEVEL MEDIUM - RUN_TYPE GEO_OPT -&END GLOBAL diff --git a/tests/QS/regtest-ot/H2O-geo-ot-mols.inp b/tests/QS/regtest-ot/H2O-geo-ot-mols.inp index b6288a9ba4..f2b295100a 100644 --- a/tests/QS/regtest-ot/H2O-geo-ot-mols.inp +++ b/tests/QS/regtest-ot/H2O-geo-ot-mols.inp @@ -1,23 +1,36 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-geo-ot-mols + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + OPTIMIZER BFGS + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &LOCALIZE + &PRINT + &MOLECULAR_STATES + &END MOLECULAR_STATES + &END PRINT + &END LOCALIZE + &MGRID + CUTOFF 200 + &END MGRID &PRINT &MO_CUBES NHOMO 1 WRITE_CUBE FALSE - &END - &END - &LOCALIZE - &PRINT - &MOLECULAR_STATES - &END - &END - &END - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 200 - &END MGRID + &END MO_CUBES + &END PRINT &QS EPS_DEFAULT 1.0E-12 EXTRAPOLATION PS @@ -29,7 +42,7 @@ MAX_SCF 3 SCF_GUESS ATOMIC &OT - &END + &END OT &END SCF &XC &XC_FUNCTIONAL PADE @@ -41,12 +54,12 @@ ABC 12.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O - O 4.000000 0.000000 -0.065587 H2O - H 4.000000 -0.757136 0.520545 H2O - H 4.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O + O 4.000000 0.000000 -0.065587 H2O + H 4.000000 -0.757136 0.520545 H2O + H 4.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-GTH @@ -61,14 +74,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&MOTION - &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 2 - &END -&END -&GLOBAL - PROJECT H2O-geo-ot-mols - PRINT_LEVEL MEDIUM - RUN_TYPE GEO_OPT -&END GLOBAL diff --git a/tests/QS/regtest-ot/H2O-geo-ot-pdos-lumo-comp.inp b/tests/QS/regtest-ot/H2O-geo-ot-pdos-lumo-comp.inp index fee72ff10c..7a6d5ea9df 100644 --- a/tests/QS/regtest-ot/H2O-geo-ot-pdos-lumo-comp.inp +++ b/tests/QS/regtest-ot/H2O-geo-ot-pdos-lumo-comp.inp @@ -1,22 +1,35 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-geo-ot-pdos-lumo-comp + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 4 + OPTIMIZER BFGS + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - &PRINT - &PDOS - COMPONENTS - APPEND - NLUMO 5 - &EACH - GEO_OPT 0 - &END - ADD_LAST NUMERIC - &END - &END BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID + &PRINT + &PDOS + ADD_LAST NUMERIC + APPEND + COMPONENTS + NLUMO 5 + &EACH + GEO_OPT 0 + &END EACH + &END PDOS + &END PRINT &QS EPS_DEFAULT 1.0E-12 EXTRAPOLATION PS @@ -28,7 +41,7 @@ MAX_SCF 10 SCF_GUESS ATOMIC &OT - &END + &END OT &END SCF &XC &XC_FUNCTIONAL PADE @@ -40,9 +53,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH @@ -57,14 +70,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&MOTION - &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 4 - &END -&END -&GLOBAL - PROJECT H2O-geo-ot-pdos-lumo-comp - PRINT_LEVEL MEDIUM - RUN_TYPE GEO_OPT -&END GLOBAL diff --git a/tests/QS/regtest-ot/H2O-geo-ot-pdos.inp b/tests/QS/regtest-ot/H2O-geo-ot-pdos.inp index 6a169e53b3..13270b9532 100644 --- a/tests/QS/regtest-ot/H2O-geo-ot-pdos.inp +++ b/tests/QS/regtest-ot/H2O-geo-ot-pdos.inp @@ -1,24 +1,37 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-geo-ot-pdos + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 4 + OPTIMIZER BFGS + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - &PRINT - &PDOS - &EACH - GEO_OPT 2 - &END - &LDOS - LIST 1 2 3 - &END - &LDOS - LIST 3 2 1 - &END - &END - &END BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID + &PRINT + &PDOS + &EACH + GEO_OPT 2 + &END EACH + &LDOS + LIST 1 2 3 + &END LDOS + &LDOS + LIST 3 2 1 + &END LDOS + &END PDOS + &END PRINT &QS EPS_DEFAULT 1.0E-12 EXTRAPOLATION PS @@ -30,7 +43,7 @@ MAX_SCF 10 SCF_GUESS ATOMIC &OT - &END + &END OT &END SCF &XC &XC_FUNCTIONAL PADE @@ -42,9 +55,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH @@ -59,14 +72,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&MOTION - &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 4 - &END -&END -&GLOBAL - PROJECT H2O-geo-ot-pdos - PRINT_LEVEL MEDIUM - RUN_TYPE GEO_OPT -&END GLOBAL diff --git a/tests/QS/regtest-ot/H2O-geo-pdos.inp b/tests/QS/regtest-ot/H2O-geo-pdos.inp index b40558942a..fc5f2c535c 100644 --- a/tests/QS/regtest-ot/H2O-geo-pdos.inp +++ b/tests/QS/regtest-ot/H2O-geo-pdos.inp @@ -1,18 +1,31 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-geo-pdos + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 4 + OPTIMIZER BFGS + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - &PRINT - &PDOS - &EACH - GEO_OPT 2 - &END - &END - &END BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID + &PRINT + &PDOS + &EACH + GEO_OPT 2 + &END EACH + &END PDOS + &END PRINT &QS EPS_DEFAULT 1.0E-12 EXTRAPOLATION PS @@ -24,7 +37,7 @@ MAX_SCF 10 SCF_GUESS ATOMIC &OT OFF - &END + &END OT &END SCF &XC &XC_FUNCTIONAL PADE @@ -36,9 +49,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH @@ -53,14 +66,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&MOTION - &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 4 - &END -&END -&GLOBAL - PROJECT H2O-geo-pdos - PRINT_LEVEL MEDIUM - RUN_TYPE GEO_OPT -&END GLOBAL diff --git a/tests/QS/regtest-ot/H2O-geo-pdos_comp.inp b/tests/QS/regtest-ot/H2O-geo-pdos_comp.inp index 248607631c..148cd99996 100644 --- a/tests/QS/regtest-ot/H2O-geo-pdos_comp.inp +++ b/tests/QS/regtest-ot/H2O-geo-pdos_comp.inp @@ -1,35 +1,48 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-geo-pdos_comp + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 4 + OPTIMIZER BFGS + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - &PRINT - &PDOS - COMPONENTS - APPEND - NLUMO 5 - &EACH - GEO_OPT 0 - &END - ADD_LAST NUMERIC - &END - &END BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID + &PRINT + &PDOS + ADD_LAST NUMERIC + APPEND + COMPONENTS + NLUMO 5 + &EACH + GEO_OPT 0 + &END EACH + &END PDOS + &END PRINT &QS EPS_DEFAULT 1.0E-12 EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 &END QS &SCF + ADDED_MOS 3 3 EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT OFF - &END - ADDED_MOS 3 3 + &END OT &END SCF &XC &XC_FUNCTIONAL PADE @@ -41,9 +54,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH @@ -58,14 +71,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&MOTION - &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 4 - &END -&END -&GLOBAL - PROJECT H2O-geo-pdos_comp - PRINT_LEVEL MEDIUM - RUN_TYPE GEO_OPT -&END GLOBAL diff --git a/tests/QS/regtest-ot/H2O-geo-pdos_comp_list.inp b/tests/QS/regtest-ot/H2O-geo-pdos_comp_list.inp index 3d24c123e8..9f2b0cda8c 100644 --- a/tests/QS/regtest-ot/H2O-geo-pdos_comp_list.inp +++ b/tests/QS/regtest-ot/H2O-geo-pdos_comp_list.inp @@ -1,49 +1,62 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-geo-pdos_comp_list + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 4 + OPTIMIZER BFGS + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - &PRINT - &PDOS - COMPONENTS - APPEND - NLUMO 5 - &LDOS - LIST 1..3 - COMPONENTS - &END - &LDOS - LIST 3 1 2 - COMPONENTS - &END - &LDOS - LIST 1 2 - &END - &LDOS - LIST 3 2 - &END - &EACH - GEO_OPT 0 - &END - ADD_LAST NUMERIC - &END - &END BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID + &PRINT + &PDOS + ADD_LAST NUMERIC + APPEND + COMPONENTS + NLUMO 5 + &EACH + GEO_OPT 0 + &END EACH + &LDOS + COMPONENTS + LIST 1..3 + &END LDOS + &LDOS + COMPONENTS + LIST 3 1 2 + &END LDOS + &LDOS + LIST 1 2 + &END LDOS + &LDOS + LIST 3 2 + &END LDOS + &END PDOS + &END PRINT &QS EPS_DEFAULT 1.0E-12 EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 &END QS &SCF + ADDED_MOS 3 3 EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 10 SCF_GUESS ATOMIC &OT OFF - &END - ADDED_MOS 3 3 + &END OT &END SCF &XC &XC_FUNCTIONAL PADE @@ -55,9 +68,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH @@ -72,14 +85,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&MOTION - &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 4 - &END -&END -&GLOBAL - PROJECT H2O-geo-pdos_comp_list - PRINT_LEVEL MEDIUM - RUN_TYPE GEO_OPT -&END GLOBAL diff --git a/tests/QS/regtest-ot/He2_ddapc_constraint-2.inp b/tests/QS/regtest-ot/He2_ddapc_constraint-2.inp index 31ab9d48b8..e619c38946 100644 --- a/tests/QS/regtest-ot/He2_ddapc_constraint-2.inp +++ b/tests/QS/regtest-ot/He2_ddapc_constraint-2.inp @@ -1,45 +1,60 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT He2_ddapc_constraint-2 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL - LSD CHARGE +1 + LSD + POTENTIAL_FILE_NAME POTENTIAL + &DENSITY_FITTING + MIN_RADIUS 0.6 + NUM_GAUSS 1 + &END DENSITY_FITTING &MGRID CUTOFF 100 &END MGRID &QS EPS_DEFAULT 1.0E-12 - &DDAPC_RESTRAINT - STRENGTH 0.2 - TARGET 0.2 - ATOMS 1 - FUNCTIONAL_FORM CONSTRAINT - &END EXTRAPOLATION PS EXTRAPOLATION_ORDER 3 + &DDAPC_RESTRAINT + ATOMS 1 + FUNCTIONAL_FORM CONSTRAINT + STRENGTH 0.2 + TARGET 0.2 + &END DDAPC_RESTRAINT &END QS &SCF EPS_SCF 1.0E-7 IGNORE_CONVERGENCE_FAILURE MAX_SCF 4 SCF_GUESS ATOMIC + &OT + &END OT &OUTER_SCF - STEP_SIZE -1.0 - TYPE DDAPC_CONSTRAINT - OPTIMIZER DIIS DIIS_BUFFER_LENGTH 3 EPS_SCF 2.0E-6 EXTRAPOLATION_ORDER 3 MAX_SCF 2 - &END - &OT - &END OT + OPTIMIZER DIIS + STEP_SIZE -1.0 + TYPE DDAPC_CONSTRAINT + &END OUTER_SCF &END SCF - &DENSITY_FITTING - MIN_RADIUS 0.6 - NUM_GAUSS 1 - &END &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL @@ -50,8 +65,8 @@ ABC 6.0 4.0 4.0 &END CELL &COORD - He 4.0 2.0 2.0 - He 2.0 2.0 2.0 + He 4.0 2.0 2.0 + He 2.0 2.0 2.0 &END COORD &KIND He BASIS_SET DZVP-GTH-PADE @@ -59,16 +74,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT He2_ddapc_constraint-2 - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-ot/He2_ddapc_constraint-3.inp b/tests/QS/regtest-ot/He2_ddapc_constraint-3.inp index 13deb1260e..aa961e400c 100644 --- a/tests/QS/regtest-ot/He2_ddapc_constraint-3.inp +++ b/tests/QS/regtest-ot/He2_ddapc_constraint-3.inp @@ -1,45 +1,60 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT He2_ddapc_constraint-3 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL - LSD CHARGE +1 + LSD + POTENTIAL_FILE_NAME POTENTIAL + &DENSITY_FITTING + MIN_RADIUS 0.6 + NUM_GAUSS 1 + &END DENSITY_FITTING &MGRID CUTOFF 100 &END MGRID &QS EPS_DEFAULT 1.0E-12 - &DDAPC_RESTRAINT - STRENGTH 0.2 - TARGET 0.2 - ATOMS 1 2 - FUNCTIONAL_FORM CONSTRAINT - &END EXTRAPOLATION PS EXTRAPOLATION_ORDER 3 + &DDAPC_RESTRAINT + ATOMS 1 2 + FUNCTIONAL_FORM CONSTRAINT + STRENGTH 0.2 + TARGET 0.2 + &END DDAPC_RESTRAINT &END QS &SCF EPS_SCF 1.0E-7 IGNORE_CONVERGENCE_FAILURE MAX_SCF 4 SCF_GUESS ATOMIC + &OT + &END OT &OUTER_SCF - STEP_SIZE -1.0 - TYPE DDAPC_CONSTRAINT - OPTIMIZER DIIS DIIS_BUFFER_LENGTH 3 EPS_SCF 2.0E-6 EXTRAPOLATION_ORDER 3 MAX_SCF 2 - &END - &OT - &END OT + OPTIMIZER DIIS + STEP_SIZE -1.0 + TYPE DDAPC_CONSTRAINT + &END OUTER_SCF &END SCF - &DENSITY_FITTING - MIN_RADIUS 0.6 - NUM_GAUSS 1 - &END &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL @@ -50,9 +65,9 @@ ABC 8.0 4.0 4.0 &END CELL &COORD - He 6.0 2.0 2.0 - He 4.0 2.0 2.0 - He 2.0 2.0 2.0 + He 6.0 2.0 2.0 + He 4.0 2.0 2.0 + He 2.0 2.0 2.0 &END COORD &KIND He BASIS_SET DZVP-GTH-PADE @@ -60,16 +75,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT He2_ddapc_constraint-3 - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-ot/He2_ddapc_constraint-4.inp b/tests/QS/regtest-ot/He2_ddapc_constraint-4.inp index 40a05d71aa..3001640e61 100644 --- a/tests/QS/regtest-ot/He2_ddapc_constraint-4.inp +++ b/tests/QS/regtest-ot/He2_ddapc_constraint-4.inp @@ -1,45 +1,60 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT He2_ddapc_constraint-4 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL - LSD CHARGE +1 + LSD + POTENTIAL_FILE_NAME POTENTIAL + &DENSITY_FITTING + MIN_RADIUS 0.6 + NUM_GAUSS 1 + &END DENSITY_FITTING &MGRID CUTOFF 100 &END MGRID &QS EPS_DEFAULT 1.0E-12 - &DDAPC_RESTRAINT - STRENGTH 0.2497 - TARGET 0.1 - ATOMS 1 - COEFF 0.5 - FUNCTIONAL_FORM CONSTRAINT - &END EXTRAPOLATION PS EXTRAPOLATION_ORDER 3 + &DDAPC_RESTRAINT + ATOMS 1 + COEFF 0.5 + FUNCTIONAL_FORM CONSTRAINT + STRENGTH 0.2497 + TARGET 0.1 + &END DDAPC_RESTRAINT &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 4 SCF_GUESS ATOMIC - &OUTER_SCF - STEP_SIZE -1.0 - TYPE DDAPC_CONSTRAINT - OPTIMIZER SD - EPS_SCF 2.0E-6 - MAX_SCF 2 - EXTRAPOLATION_ORDER 1 - &END &OT &END OT + &OUTER_SCF + EPS_SCF 2.0E-6 + EXTRAPOLATION_ORDER 1 + MAX_SCF 2 + OPTIMIZER SD + STEP_SIZE -1.0 + TYPE DDAPC_CONSTRAINT + &END OUTER_SCF &END SCF - &DENSITY_FITTING - MIN_RADIUS 0.6 - NUM_GAUSS 1 - &END &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL @@ -50,8 +65,8 @@ ABC 6.0 4.0 4.0 &END CELL &COORD - He 4.0 2.0 2.0 - He 2.0 2.0 2.0 + He 4.0 2.0 2.0 + He 2.0 2.0 2.0 &END COORD &KIND He BASIS_SET DZVP-GTH-PADE @@ -59,16 +74,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT He2_ddapc_constraint-4 - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-ot/He2_ddapc_constraint.inp b/tests/QS/regtest-ot/He2_ddapc_constraint.inp index 4a982445d8..d539aabec7 100644 --- a/tests/QS/regtest-ot/He2_ddapc_constraint.inp +++ b/tests/QS/regtest-ot/He2_ddapc_constraint.inp @@ -1,44 +1,59 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT He2_ddapc_constraint + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL - LSD CHARGE +1 + LSD + POTENTIAL_FILE_NAME POTENTIAL + &DENSITY_FITTING + MIN_RADIUS 0.6 + NUM_GAUSS 1 + &END DENSITY_FITTING &MGRID CUTOFF 100 &END MGRID &QS EPS_DEFAULT 1.0E-12 - &DDAPC_RESTRAINT - STRENGTH 0.2497 - TARGET 0.2 - ATOMS 1 - FUNCTIONAL_FORM CONSTRAINT - &END EXTRAPOLATION PS EXTRAPOLATION_ORDER 3 + &DDAPC_RESTRAINT + ATOMS 1 + FUNCTIONAL_FORM CONSTRAINT + STRENGTH 0.2497 + TARGET 0.2 + &END DDAPC_RESTRAINT &END QS &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE MAX_SCF 4 SCF_GUESS ATOMIC - &OUTER_SCF - STEP_SIZE -1.0 - TYPE DDAPC_CONSTRAINT - OPTIMIZER SD - EPS_SCF 2.0E-6 - MAX_SCF 2 - EXTRAPOLATION_ORDER 1 - &END &OT &END OT + &OUTER_SCF + EPS_SCF 2.0E-6 + EXTRAPOLATION_ORDER 1 + MAX_SCF 2 + OPTIMIZER SD + STEP_SIZE -1.0 + TYPE DDAPC_CONSTRAINT + &END OUTER_SCF &END SCF - &DENSITY_FITTING - MIN_RADIUS 0.6 - NUM_GAUSS 1 - &END &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL @@ -49,8 +64,8 @@ ABC 6.0 4.0 4.0 &END CELL &COORD - He 4.0 2.0 2.0 - He 2.0 2.0 2.0 + He 4.0 2.0 2.0 + He 2.0 2.0 2.0 &END COORD &KIND He BASIS_SET DZVP-GTH-PADE @@ -58,16 +73,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT He2_ddapc_constraint - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-ot/He2_lumos.inp b/tests/QS/regtest-ot/He2_lumos.inp index c13598b582..e0c4df22fa 100644 --- a/tests/QS/regtest-ot/He2_lumos.inp +++ b/tests/QS/regtest-ot/He2_lumos.inp @@ -1,13 +1,33 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT He2_lumos + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL - LSD CHARGE +1 + LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID + &PRINT + &MO_CUBES + NLUMO 4 + &END MO_CUBES + &END PRINT &QS EPS_DEFAULT 1.0E-12 EXTRAPOLATION PS @@ -25,19 +45,14 @@ &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC - &PRINT - &MO_CUBES - NLUMO 4 - &END - &END &END DFT &SUBSYS &CELL ABC 6.0 4.0 4.0 &END CELL &COORD - He 4.0 2.0 2.0 - He 2.0 2.0 2.0 + He 4.0 2.0 2.0 + He 2.0 2.0 2.0 &END COORD &KIND He BASIS_SET DZVP-GTH-PADE @@ -45,16 +60,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT He2_lumos - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-ot/He2_none.inp b/tests/QS/regtest-ot/He2_none.inp index affd112a59..5089d8b779 100644 --- a/tests/QS/regtest-ot/He2_none.inp +++ b/tests/QS/regtest-ot/He2_none.inp @@ -1,10 +1,16 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT He2_none + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL - LSD CHARGE +1 + LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID @@ -18,14 +24,14 @@ IGNORE_CONVERGENCE_FAILURE MAX_SCF 4 SCF_GUESS ATOMIC - &OUTER_SCF - TYPE NONE - OPTIMIZER NONE - EPS_SCF 1.0E-6 - MAX_SCF 4 - &END &OT &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 4 + OPTIMIZER NONE + TYPE NONE + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL Pade @@ -37,8 +43,8 @@ ABC 6.0 4.0 4.0 &END CELL &COORD - He 4.0 2.0 2.0 - He 2.0 2.0 2.0 + He 4.0 2.0 2.0 + He 2.0 2.0 2.0 &END COORD &KIND He BASIS_SET DZVP-GTH-PADE @@ -46,8 +52,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT He2_none - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-ot/He2_none_full_all.inp b/tests/QS/regtest-ot/He2_none_full_all.inp index 6fcefa7bc6..841eda93b2 100644 --- a/tests/QS/regtest-ot/He2_none_full_all.inp +++ b/tests/QS/regtest-ot/He2_none_full_all.inp @@ -1,10 +1,26 @@ +&GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL MEDIUM + PROJECT He2_none_full_all + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL - LSD CHARGE +1 + LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID @@ -18,15 +34,15 @@ IGNORE_CONVERGENCE_FAILURE MAX_SCF 3 SCF_GUESS ATOMIC - &OUTER_SCF - TYPE NONE - OPTIMIZER NONE - EPS_SCF 1.0E-6 - MAX_SCF 3 - &END &OT PRECONDITIONER FULL_ALL &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 3 + OPTIMIZER NONE + TYPE NONE + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL Pade @@ -38,8 +54,8 @@ ABC 6.0 4.0 4.0 &END CELL &COORD - He 4.0 2.0 2.0 - He 2.0 2.0 2.0 + He 4.0 2.0 2.0 + He 2.0 2.0 2.0 &END COORD &KIND He BASIS_SET DZVP-GTH-PADE @@ -47,17 +63,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT He2_none_full_all - RUN_TYPE MD - PRINT_LEVEL MEDIUM - PREFERRED_DIAG_LIBRARY SL -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-ot/He2_none_full_inverse.inp b/tests/QS/regtest-ot/He2_none_full_inverse.inp index 1314bca270..35f1425d61 100644 --- a/tests/QS/regtest-ot/He2_none_full_inverse.inp +++ b/tests/QS/regtest-ot/He2_none_full_inverse.inp @@ -1,12 +1,26 @@ -#CPQA DEPENDS He2_none_full_single.inp +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT HE2_RES + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &END MD +&END MOTION + +#CPQA DEPENDS He2_none_full_single.inp &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL - LSD CHARGE +1 + LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID @@ -20,15 +34,15 @@ IGNORE_CONVERGENCE_FAILURE MAX_SCF 3 SCF_GUESS RESTART - &OUTER_SCF - TYPE NONE - OPTIMIZER NONE - EPS_SCF 1.0E-6 - MAX_SCF 3 - &END &OT PRECONDITIONER FULL_SINGLE_INVERSE &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 3 + OPTIMIZER NONE + TYPE NONE + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL Pade @@ -40,8 +54,8 @@ ABC 6.0 4.0 4.0 &END CELL &COORD - He 4.0 2.0 2.0 - He 2.0 2.0 2.0 + He 4.0 2.0 2.0 + He 2.0 2.0 2.0 &END COORD &KIND He BASIS_SET DZVP-GTH-PADE @@ -49,18 +63,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT HE2_RES - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &END MD -&END MOTION - diff --git a/tests/QS/regtest-ot/He2_none_full_single.inp b/tests/QS/regtest-ot/He2_none_full_single.inp index e42ae17ca9..f36feefe5a 100644 --- a/tests/QS/regtest-ot/He2_none_full_single.inp +++ b/tests/QS/regtest-ot/He2_none_full_single.inp @@ -1,11 +1,25 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT HE2_RES + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &END MD +&END MOTION &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL - LSD CHARGE +1 + LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID @@ -19,15 +33,15 @@ IGNORE_CONVERGENCE_FAILURE MAX_SCF 3 SCF_GUESS ATOMIC - &OUTER_SCF - TYPE NONE - OPTIMIZER NONE - EPS_SCF 1.0E-6 - MAX_SCF 3 - &END &OT PRECONDITIONER FULL_SINGLE &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 3 + OPTIMIZER NONE + TYPE NONE + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL Pade @@ -39,8 +53,8 @@ ABC 6.0 4.0 4.0 &END CELL &COORD - He 4.0 2.0 2.0 - He 2.0 2.0 2.0 + He 4.0 2.0 2.0 + He 2.0 2.0 2.0 &END COORD &KIND He BASIS_SET DZVP-GTH-PADE @@ -48,18 +62,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT HE2_RES - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &END MD -&END MOTION - diff --git a/tests/QS/regtest-ot/He_a_x.inp b/tests/QS/regtest-ot/He_a_x.inp index d77e51e978..45e57ec219 100644 --- a/tests/QS/regtest-ot/He_a_x.inp +++ b/tests/QS/regtest-ot/He_a_x.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT He2_none + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -6,19 +12,19 @@ &MGRID CUTOFF 100 &END MGRID + &POISSON + PERIODIC X + POISSON_SOLVER ANALYTIC + &END POISSON &QS EPS_DEFAULT 1.0E-12 EXTRAPOLATION PS EXTRAPOLATION_ORDER 3 &END QS - &POISSON - PERIODIC X - POISSON_SOLVER ANALYTIC - &END &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC MAX_SCF 20 + SCF_GUESS ATOMIC &OT &END OT &END SCF @@ -40,8 +46,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT He2_none - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-ot/He_a_xy.inp b/tests/QS/regtest-ot/He_a_xy.inp index a358bc632c..8241898570 100644 --- a/tests/QS/regtest-ot/He_a_xy.inp +++ b/tests/QS/regtest-ot/He_a_xy.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT He2_none + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -6,19 +12,19 @@ &MGRID CUTOFF 100 &END MGRID + &POISSON + PERIODIC XY + POISSON_SOLVER ANALYTIC + &END POISSON &QS EPS_DEFAULT 1.0E-12 EXTRAPOLATION PS EXTRAPOLATION_ORDER 3 &END QS - &POISSON - PERIODIC XY - POISSON_SOLVER ANALYTIC - &END &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC MAX_SCF 20 + SCF_GUESS ATOMIC &OT &END OT &END SCF @@ -40,8 +46,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT He2_none - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-ot/He_a_xyz.inp b/tests/QS/regtest-ot/He_a_xyz.inp index 72e9dcdd48..550e4373ad 100644 --- a/tests/QS/regtest-ot/He_a_xyz.inp +++ b/tests/QS/regtest-ot/He_a_xyz.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT He2_none + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -6,19 +12,19 @@ &MGRID CUTOFF 100 &END MGRID + &POISSON + PERIODIC XYZ + POISSON_SOLVER ANALYTIC + &END POISSON &QS EPS_DEFAULT 1.0E-12 EXTRAPOLATION PS EXTRAPOLATION_ORDER 3 &END QS - &POISSON - PERIODIC XYZ - POISSON_SOLVER ANALYTIC - &END &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC MAX_SCF 20 + SCF_GUESS ATOMIC &OT &END OT &END SCF @@ -40,8 +46,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT He2_none - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-ot/He_a_xz.inp b/tests/QS/regtest-ot/He_a_xz.inp index d4062eb9b7..58ce863b2a 100644 --- a/tests/QS/regtest-ot/He_a_xz.inp +++ b/tests/QS/regtest-ot/He_a_xz.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT He2_none + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -6,19 +12,19 @@ &MGRID CUTOFF 100 &END MGRID + &POISSON + PERIODIC XZ + POISSON_SOLVER ANALYTIC + &END POISSON &QS EPS_DEFAULT 1.0E-12 EXTRAPOLATION PS EXTRAPOLATION_ORDER 3 &END QS - &POISSON - PERIODIC XZ - POISSON_SOLVER ANALYTIC - &END &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC MAX_SCF 20 + SCF_GUESS ATOMIC &OT &END OT &END SCF @@ -40,8 +46,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT He2_none - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-ot/He_a_y.inp b/tests/QS/regtest-ot/He_a_y.inp index ce63f6b084..d97fb52024 100644 --- a/tests/QS/regtest-ot/He_a_y.inp +++ b/tests/QS/regtest-ot/He_a_y.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT He2_none + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -6,19 +12,19 @@ &MGRID CUTOFF 100 &END MGRID + &POISSON + PERIODIC Y + POISSON_SOLVER ANALYTIC + &END POISSON &QS EPS_DEFAULT 1.0E-12 EXTRAPOLATION PS EXTRAPOLATION_ORDER 3 &END QS - &POISSON - PERIODIC Y - POISSON_SOLVER ANALYTIC - &END &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC MAX_SCF 20 + SCF_GUESS ATOMIC &OT &END OT &END SCF @@ -40,8 +46,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT He2_none - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-ot/He_a_yz.inp b/tests/QS/regtest-ot/He_a_yz.inp index 448a912286..a041f9a5f3 100644 --- a/tests/QS/regtest-ot/He_a_yz.inp +++ b/tests/QS/regtest-ot/He_a_yz.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT He2_none + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -6,19 +12,19 @@ &MGRID CUTOFF 100 &END MGRID + &POISSON + PERIODIC YZ + POISSON_SOLVER ANALYTIC + &END POISSON &QS EPS_DEFAULT 1.0E-12 EXTRAPOLATION PS EXTRAPOLATION_ORDER 3 &END QS - &POISSON - PERIODIC YZ - POISSON_SOLVER ANALYTIC - &END &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC MAX_SCF 20 + SCF_GUESS ATOMIC &OT &END OT &END SCF @@ -40,8 +46,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT He2_none - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-ot/He_a_z.inp b/tests/QS/regtest-ot/He_a_z.inp index 4566854e81..a6d7151d51 100644 --- a/tests/QS/regtest-ot/He_a_z.inp +++ b/tests/QS/regtest-ot/He_a_z.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT He2_none + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -6,19 +12,19 @@ &MGRID CUTOFF 100 &END MGRID + &POISSON + PERIODIC Z + POISSON_SOLVER ANALYTIC + &END POISSON &QS EPS_DEFAULT 1.0E-12 EXTRAPOLATION PS EXTRAPOLATION_ORDER 3 &END QS - &POISSON - PERIODIC Z - POISSON_SOLVER ANALYTIC - &END &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC MAX_SCF 20 + SCF_GUESS ATOMIC &OT &END OT &END SCF @@ -40,8 +46,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT He2_none - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-ot/sic_ddapc_rt.inp b/tests/QS/regtest-ot/sic_ddapc_rt.inp index b77c4aaf06..819d8b6f72 100644 --- a/tests/QS/regtest-ot/sic_ddapc_rt.inp +++ b/tests/QS/regtest-ot/sic_ddapc_rt.inp @@ -1,16 +1,35 @@ -#CPQA DEPENDS C2H4-init.inp +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT C2H4-SIC-DDAPC + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &END MD +&END MOTION + +#CPQA DEPENDS C2H4-init.inp &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL - RESTART_FILE_NAME C2H4-INIT-RESTART.wfn - ROKS CHARGE +1 + POTENTIAL_FILE_NAME POTENTIAL + RESTART_FILE_NAME C2H4-INIT-RESTART.wfn + ROKS &MGRID CUTOFF 50 &END MGRID + &POISSON + PERIODIC NONE + PSOLVER MULTIPOLE + ! PSOLVER MT + &END POISSON &QS EPS_DEFAULT 1.0E-6 EXTRAPOLATION PS @@ -25,7 +44,7 @@ &END OT &END SCF &SIC - sic_method MAURI_SPZ + SIC_METHOD MAURI_SPZ SIC_SCALING_A 0.2 SIC_SCALING_B 0.0 &END SIC @@ -33,23 +52,18 @@ &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - PSOLVER MULTIPOLE - ! PSOLVER MT - &END &END DFT &SUBSYS &CELL ABC 4.0 4.0 6.0 &END CELL &COORD - C -0.2558206925 -0.0439868417 0.6850619693 - C -0.2214915625 -0.0386665897 -0.6514432536 - H -0.4100752923 0.8714166677 1.2581094627 - H -0.1401850725 -0.9650616559 1.2579495323 - H -0.0795226532 -0.9560364450 -1.2252531634 - H -0.3528336094 0.8817708920 -1.2228724740 + C -0.2558206925 -0.0439868417 0.6850619693 + C -0.2214915625 -0.0386665897 -0.6514432536 + H -0.4100752923 0.8714166677 1.2581094627 + H -0.1401850725 -0.9650616559 1.2579495323 + H -0.0795226532 -0.9560364450 -1.2252531634 + H -0.3528336094 0.8817708920 -1.2228724740 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -61,16 +75,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT C2H4-SIC-DDAPC - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-ot/sic_energy.inp b/tests/QS/regtest-ot/sic_energy.inp index 2d3a9d8153..9039687238 100644 --- a/tests/QS/regtest-ot/sic_energy.inp +++ b/tests/QS/regtest-ot/sic_energy.inp @@ -1,30 +1,57 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT sic_energy + RUN_TYPE ENERGY +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVT + STEPS 5000 + TEMPERATURE 350.0 + TIMESTEP 0.5 + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON 100.0 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &TRAJECTORY + &EACH + MD 4 + &END EACH + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL CHARGE 1 ! ROKS LSD - &SIC - SIC_METHOD MAURI_SPZ - SIC_SCALING_A 0.2 - SIC_SCALING_B 0.0 - &END - &PRINT - &E_DENSITY_CUBE ON - &EACH - MD 20 - &END - &END E_DENSITY_CUBE - &END + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID + &PRINT + &E_DENSITY_CUBE ON + &EACH + MD 20 + &END EACH + &END E_DENSITY_CUBE + &END PRINT &QS - WF_INTERPOLATION PS - EXTRAPOLATION_ORDER 3 EPS_DEFAULT 1.0E-10 + EXTRAPOLATION_ORDER 3 + WF_INTERPOLATION PS &END QS &SCF EPS_SCF 1.0E-6 @@ -34,8 +61,13 @@ &OT ! ROTATION ! PRECONDITIONER FULL_SINGLE - &END + &END OT &END SCF + &SIC + SIC_METHOD MAURI_SPZ + SIC_SCALING_A 0.2 + SIC_SCALING_B 0.0 + &END SIC &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL @@ -47,17 +79,17 @@ &END DFT &SUBSYS &CELL -ABC 5.0 5.0 5.0 + ABC 5.0 5.0 5.0 &END CELL &COORD - O 3.0713602979 -1.3157858681 2.4419803831 - H 2.7730786427 -0.4320863106 2.6968928940 - H 3.7953621786 -1.1086339978 1.7878899080 + O 3.0713602979 -1.3157858681 2.4419803831 + H 2.7730786427 -0.4320863106 2.6968928940 + H 3.7953621786 -1.1086339978 1.7878899080 &END COORD &KIND H BASIS_SET TZV2P-GTH - POTENTIAL GTH-BLYP-q1 MASS 2.0 + POTENTIAL GTH-BLYP-q1 &END KIND &KIND O BASIS_SET TZV2P-GTH @@ -65,33 +97,3 @@ ABC 5.0 5.0 5.0 &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT sic_energy - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 5000 - TIMESTEP 0.5 - TEMPERATURE 350.0 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 100.0 - MTS 2 - &END NOSE - &END - &END MD - &PRINT - &VELOCITIES OFF - &END - &TRAJECTORY - &EACH - MD 4 - &END - &END - &END -&END MOTION diff --git a/tests/QS/regtest-p-efield/H2O-field-gopt-lsd.inp b/tests/QS/regtest-p-efield/H2O-field-gopt-lsd.inp index 14037cbae2..31fd6b11b1 100644 --- a/tests/QS/regtest-p-efield/H2O-field-gopt-lsd.inp +++ b/tests/QS/regtest-p-efield/H2O-field-gopt-lsd.inp @@ -1,20 +1,32 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-field-gopt-lsd + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 3 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - LSD - &PRINT - &MOMENTS - &END - &END BASIS_SET_FILE_NAME GTH_BASIS_SETS + LSD POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID &PERIODIC_EFIELD - POLARISATION 1 0 0 - INTENSITY 0.001 - &END + INTENSITY 0.001 + POLARISATION 1 0 0 + &END PERIODIC_EFIELD + &PRINT + &MOMENTS + &END MOMENTS + &END PRINT &QS EPS_DEFAULT 1.0E-12 EXTRAPOLATION PS @@ -26,7 +38,7 @@ MAX_SCF 5 SCF_GUESS ATOMIC &OT - &END + &END OT &END SCF &XC &XC_FUNCTIONAL PADE @@ -38,9 +50,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-GTH @@ -52,14 +64,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-field-gopt-lsd - PRINT_LEVEL MEDIUM - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 3 - &END -&END - diff --git a/tests/QS/regtest-p-efield/H2O-field-gopt.inp b/tests/QS/regtest-p-efield/H2O-field-gopt.inp index 3618643638..ab9d3ef161 100644 --- a/tests/QS/regtest-p-efield/H2O-field-gopt.inp +++ b/tests/QS/regtest-p-efield/H2O-field-gopt.inp @@ -1,19 +1,31 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-field-gopt + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 3 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - &PRINT - &MOMENTS - &END - &END BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID &PERIODIC_EFIELD - POLARISATION 1 0 0 - INTENSITY 0.001 - &END + INTENSITY 0.001 + POLARISATION 1 0 0 + &END PERIODIC_EFIELD + &PRINT + &MOMENTS + &END MOMENTS + &END PRINT &QS EPS_DEFAULT 1.0E-12 EXTRAPOLATION PS @@ -25,7 +37,7 @@ MAX_SCF 6 SCF_GUESS ATOMIC &OT - &END + &END OT &END SCF &XC &XC_FUNCTIONAL PADE @@ -37,9 +49,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-GTH @@ -51,14 +63,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-field-gopt - PRINT_LEVEL MEDIUM - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 3 - &END -&END - diff --git a/tests/QS/regtest-p-efield/H2O-field-lsd.inp b/tests/QS/regtest-p-efield/H2O-field-lsd.inp index 773f5c0194..c281bca920 100644 --- a/tests/QS/regtest-p-efield/H2O-field-lsd.inp +++ b/tests/QS/regtest-p-efield/H2O-field-lsd.inp @@ -1,20 +1,26 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-field-lsd + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - LSD - &PRINT - &MOMENTS - &END - &END BASIS_SET_FILE_NAME GTH_BASIS_SETS + LSD POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID &PERIODIC_EFIELD - POLARISATION 1 0 0 - INTENSITY 0.001 - &END + INTENSITY 0.001 + POLARISATION 1 0 0 + &END PERIODIC_EFIELD + &PRINT + &MOMENTS + &END MOMENTS + &END PRINT &QS EPS_DEFAULT 1.0E-12 EXTRAPOLATION PS @@ -26,7 +32,7 @@ MAX_SCF 6 SCF_GUESS ATOMIC &OT - &END + &END OT &END SCF &XC &XC_FUNCTIONAL PADE @@ -38,9 +44,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-GTH @@ -52,8 +58,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-field-lsd - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-p-efield/H2O-field.inp b/tests/QS/regtest-p-efield/H2O-field.inp index cb165c68fe..4ba7c63c1b 100644 --- a/tests/QS/regtest-p-efield/H2O-field.inp +++ b/tests/QS/regtest-p-efield/H2O-field.inp @@ -1,19 +1,25 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-field + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - &PRINT - &MOMENTS - &END - &END BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID &PERIODIC_EFIELD - POLARISATION 1 0 0 - INTENSITY 0.001 - &END + INTENSITY 0.001 + POLARISATION 1 0 0 + &END PERIODIC_EFIELD + &PRINT + &MOMENTS + &END MOMENTS + &END PRINT &QS EPS_DEFAULT 1.0E-12 EXTRAPOLATION PS @@ -25,7 +31,7 @@ MAX_SCF 6 SCF_GUESS ATOMIC &OT - &END + &END OT &END SCF &XC &XC_FUNCTIONAL PADE @@ -37,9 +43,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-GTH @@ -51,8 +57,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-field - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-p-efield/HF-dfield-debug.inp b/tests/QS/regtest-p-efield/HF-dfield-debug.inp index 05c5b9167c..93cc1c58e8 100644 --- a/tests/QS/regtest-p-efield/HF-dfield-debug.inp +++ b/tests/QS/regtest-p-efield/HF-dfield-debug.inp @@ -1,35 +1,48 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT HF + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + DX 0.001 + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL METHOD Quickstep &DFT - &PRINT - &MOMENTS - PERIODIC T - &END - &END BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID &PERIODIC_EFIELD - POLARISATION 1 2 5 - INTENSITY 0.005 - DISPLACEMENT_FIELD - &END + DISPLACEMENT_FIELD + INTENSITY 0.005 + POLARISATION 1 2 5 + &END PERIODIC_EFIELD + &PRINT + &MOMENTS + PERIODIC T + &END MOMENTS + &END PRINT &QS EPS_DEFAULT 1.0E-10 &END QS &SCF EPS_SCF 1.0E-7 - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC &OT - MINIMIZER DIIS - &END + MINIMIZER DIIS + &END OT &OUTER_SCF EPS_SCF 1.0E-7 MAX_SCF 50 - &END + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE @@ -38,13 +51,13 @@ &END DFT &SUBSYS &CELL - A 6.0 0.0 0.0 - B 0.0 6.0 0.0 - C 0.0 0.0 6.0 + A 6.0 0.0 0.0 + B 0.0 6.0 0.0 + C 0.0 0.0 6.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 - F 0.940000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 + F 0.940000 0.000000 0.000000 &END COORD &KIND H BASIS_SET DZVP-GTH @@ -56,14 +69,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT HF - PRINT_LEVEL LOW - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG - DEBUG_FORCES T - DEBUG_STRESS_TENSOR F - STOP_ON_MISMATCH T - DX 0.001 -&END DEBUG diff --git a/tests/QS/regtest-p-efield/HF-dfield-gopt.inp b/tests/QS/regtest-p-efield/HF-dfield-gopt.inp index 60755fc836..57b1ecccf0 100644 --- a/tests/QS/regtest-p-efield/HF-dfield-gopt.inp +++ b/tests/QS/regtest-p-efield/HF-dfield-gopt.inp @@ -1,11 +1,18 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT HF + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - &PRINT - &MOMENTS - PERIODIC T - &END - &END BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID @@ -13,23 +20,28 @@ NGRIDS 1 &END MGRID &PERIODIC_EFIELD - POLARISATION 1 2 5 - INTENSITY 0.005 - DISPLACEMENT_FIELD - &END + DISPLACEMENT_FIELD + INTENSITY 0.005 + POLARISATION 1 2 5 + &END PERIODIC_EFIELD + &PRINT + &MOMENTS + PERIODIC T + &END MOMENTS + &END PRINT &QS EPS_DEFAULT 1.0E-14 &END QS &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC &OT - MINIMIZER DIIS - &END + MINIMIZER DIIS + &END OT &OUTER_SCF MAX_SCF 50 - &END + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE @@ -38,13 +50,13 @@ &END DFT &SUBSYS &CELL - A 6.0 0.0 0.0 - B 0.0 6.0 0.0 - C 0.0 0.0 6.0 + A 6.0 0.0 0.0 + B 0.0 6.0 0.0 + C 0.0 0.0 6.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 - F 0.940000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 + F 0.940000 0.000000 0.000000 &END COORD &KIND H BASIS_SET DZVP-GTH @@ -56,13 +68,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT HF - PRINT_LEVEL LOW - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END diff --git a/tests/QS/regtest-p-efield/HF-dfield.inp b/tests/QS/regtest-p-efield/HF-dfield.inp index 5cb2793a2a..4a5daa812d 100644 --- a/tests/QS/regtest-p-efield/HF-dfield.inp +++ b/tests/QS/regtest-p-efield/HF-dfield.inp @@ -1,11 +1,12 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT HF + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - &PRINT - &MOMENTS - PERIODIC T - &END - &END BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID @@ -13,23 +14,28 @@ NGRIDS 1 &END MGRID &PERIODIC_EFIELD - POLARISATION 1 2 5 - INTENSITY 0.005 - DISPLACEMENT_FIELD - &END + DISPLACEMENT_FIELD + INTENSITY 0.005 + POLARISATION 1 2 5 + &END PERIODIC_EFIELD + &PRINT + &MOMENTS + PERIODIC T + &END MOMENTS + &END PRINT &QS EPS_DEFAULT 1.0E-14 &END QS &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC &OT - MINIMIZER DIIS - &END + MINIMIZER DIIS + &END OT &OUTER_SCF MAX_SCF 50 - &END + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE @@ -38,13 +44,13 @@ &END DFT &SUBSYS &CELL - A 6.0 0.0 0.0 - B 0.0 6.0 0.0 - C 0.0 0.0 6.0 + A 6.0 0.0 0.0 + B 0.0 6.0 0.0 + C 0.0 0.0 6.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 - F 0.940000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 + F 0.940000 0.000000 0.000000 &END COORD &KIND H BASIS_SET DZVP-GTH @@ -56,8 +62,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT HF - PRINT_LEVEL LOW - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-p-efield/HF-dfilter-debug.inp b/tests/QS/regtest-p-efield/HF-dfilter-debug.inp index cb1e27726d..07b433b9ea 100644 --- a/tests/QS/regtest-p-efield/HF-dfilter-debug.inp +++ b/tests/QS/regtest-p-efield/HF-dfilter-debug.inp @@ -1,35 +1,48 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT HF + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + DX 0.0001 + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL METHOD Quickstep &DFT - &PRINT - &MOMENTS - PERIODIC T - &END - &END BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 300 &END MGRID &PERIODIC_EFIELD - POLARISATION 1 2 5 - INTENSITY 0.005 - DISPLACEMENT_FIELD - D_FILTER 1.0 0.0 0.0 - &END + DISPLACEMENT_FIELD + D_FILTER 1.0 0.0 0.0 + INTENSITY 0.005 + POLARISATION 1 2 5 + &END PERIODIC_EFIELD + &PRINT + &MOMENTS + PERIODIC T + &END MOMENTS + &END PRINT &QS EPS_DEFAULT 1.0E-14 &END QS &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC &OT - MINIMIZER DIIS - &END + MINIMIZER DIIS + &END OT &OUTER_SCF MAX_SCF 50 - &END + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE @@ -38,13 +51,13 @@ &END DFT &SUBSYS &CELL - A 6.0 0.0 0.0 - B 0.0 6.0 0.0 - C 0.0 0.0 6.0 + A 6.0 0.0 0.0 + B 0.0 6.0 0.0 + C 0.0 0.0 6.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 - F 0.940000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 + F 0.940000 0.000000 0.000000 &END COORD &KIND H BASIS_SET DZVP-GTH @@ -56,14 +69,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT HF - PRINT_LEVEL LOW - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG - DEBUG_FORCES T - DEBUG_STRESS_TENSOR F - STOP_ON_MISMATCH T - DX 0.0001 -&END DEBUG diff --git a/tests/QS/regtest-p-efield/HF-field-debug.inp b/tests/QS/regtest-p-efield/HF-field-debug.inp index 664c4c0f5a..dfde90a2e0 100644 --- a/tests/QS/regtest-p-efield/HF-field-debug.inp +++ b/tests/QS/regtest-p-efield/HF-field-debug.inp @@ -1,11 +1,19 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT HF + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + DX 0.0001 + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL METHOD Quickstep &DFT - &PRINT - &MOMENTS - PERIODIC T - &END - &END BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID @@ -13,22 +21,27 @@ NGRIDS 1 &END MGRID &PERIODIC_EFIELD - POLARISATION 1 2 5 - INTENSITY 0.01 - &END + INTENSITY 0.01 + POLARISATION 1 2 5 + &END PERIODIC_EFIELD + &PRINT + &MOMENTS + PERIODIC T + &END MOMENTS + &END PRINT &QS EPS_DEFAULT 1.0E-14 &END QS &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC &OT - MINIMIZER DIIS - &END + MINIMIZER DIIS + &END OT &OUTER_SCF MAX_SCF 50 - &END + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE @@ -37,13 +50,13 @@ &END DFT &SUBSYS &CELL - A 6.0 0.0 0.0 - B 0.0 6.0 0.0 - C 0.0 0.0 6.0 + A 6.0 0.0 0.0 + B 0.0 6.0 0.0 + C 0.0 0.0 6.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 - F 0.940000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 + F 0.940000 0.000000 0.000000 &END COORD &KIND H BASIS_SET DZVP-GTH @@ -55,14 +68,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT HF - PRINT_LEVEL LOW - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG - DEBUG_FORCES T - DEBUG_STRESS_TENSOR F - STOP_ON_MISMATCH T - DX 0.0001 -&END DEBUG diff --git a/tests/QS/regtest-p-efield/HF-field-gopt.inp b/tests/QS/regtest-p-efield/HF-field-gopt.inp index e2eeaa9eb1..e9e6237cfb 100644 --- a/tests/QS/regtest-p-efield/HF-field-gopt.inp +++ b/tests/QS/regtest-p-efield/HF-field-gopt.inp @@ -1,11 +1,18 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT HF + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 3 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - &PRINT - &MOMENTS - PERIODIC T - &END - &END BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID @@ -13,22 +20,27 @@ NGRIDS 1 &END MGRID &PERIODIC_EFIELD - POLARISATION 1 2 5 - INTENSITY 0.01 - &END + INTENSITY 0.01 + POLARISATION 1 2 5 + &END PERIODIC_EFIELD + &PRINT + &MOMENTS + PERIODIC T + &END MOMENTS + &END PRINT &QS EPS_DEFAULT 1.0E-14 &END QS &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC &OT - MINIMIZER DIIS - &END + MINIMIZER DIIS + &END OT &OUTER_SCF MAX_SCF 50 - &END + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE @@ -37,13 +49,13 @@ &END DFT &SUBSYS &CELL - A 6.0 0.0 0.0 - B 0.0 6.0 0.0 - C 0.0 0.0 6.0 + A 6.0 0.0 0.0 + B 0.0 6.0 0.0 + C 0.0 0.0 6.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 - F 0.940000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 + F 0.940000 0.000000 0.000000 &END COORD &KIND H BASIS_SET DZVP-GTH @@ -55,14 +67,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT HF - PRINT_LEVEL LOW - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 3 - &END -&END - diff --git a/tests/QS/regtest-p-efield/HF-field.inp b/tests/QS/regtest-p-efield/HF-field.inp index 000bdb7a1e..00f6b44942 100644 --- a/tests/QS/regtest-p-efield/HF-field.inp +++ b/tests/QS/regtest-p-efield/HF-field.inp @@ -1,11 +1,12 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT HF + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - &PRINT - &MOMENTS - PERIODIC T - &END - &END BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID @@ -13,22 +14,27 @@ NGRIDS 1 &END MGRID &PERIODIC_EFIELD - POLARISATION 1 2 5 - INTENSITY 0.01 - &END + INTENSITY 0.01 + POLARISATION 1 2 5 + &END PERIODIC_EFIELD + &PRINT + &MOMENTS + PERIODIC T + &END MOMENTS + &END PRINT &QS EPS_DEFAULT 1.0E-14 &END QS &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC &OT - MINIMIZER DIIS - &END + MINIMIZER DIIS + &END OT &OUTER_SCF MAX_SCF 50 - &END + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE @@ -37,13 +43,13 @@ &END DFT &SUBSYS &CELL - A 6.0 0.0 0.0 - B 0.0 6.0 0.0 - C 0.0 0.0 6.0 + A 6.0 0.0 0.0 + B 0.0 6.0 0.0 + C 0.0 0.0 6.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 - F 0.940000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 + F 0.940000 0.000000 0.000000 &END COORD &KIND H BASIS_SET DZVP-GTH @@ -55,8 +61,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT HF - PRINT_LEVEL LOW - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-p-efield/HF-loc-field-debug.inp b/tests/QS/regtest-p-efield/HF-loc-field-debug.inp index 0a26b0afe8..e449c23ae1 100644 --- a/tests/QS/regtest-p-efield/HF-loc-field-debug.inp +++ b/tests/QS/regtest-p-efield/HF-loc-field-debug.inp @@ -1,36 +1,49 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT HF + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + DX 0.001 + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL METHOD Quickstep &DFT - &PRINT - &MOMENTS - PERIODIC T - &END - &END BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL + &EFIELD + INTENSITY 0.01 + POLARISATION 1 2 5 + &END EFIELD &MGRID CUTOFF 300 NGRIDS 1 &END MGRID - &EFIELD - POLARISATION 1 2 5 - INTENSITY 0.01 - &END + &PRINT + &MOMENTS + PERIODIC T + &END MOMENTS + &END PRINT &QS EPS_DEFAULT 1.0E-10 &END QS &SCF EPS_SCF 1.0E-7 - SCF_GUESS ATOMIC MAX_SCF 10 + SCF_GUESS ATOMIC &OT - MINIMIZER DIIS - PRECONDITIONER FULL_ALL - &END + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF EPS_SCF 1.0E-7 MAX_SCF 50 - &END + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE @@ -39,13 +52,13 @@ &END DFT &SUBSYS &CELL - A 7.0 0.0 0.0 - B 0.0 7.0 0.0 - C 0.0 0.0 7.0 + A 7.0 0.0 0.0 + B 0.0 7.0 0.0 + C 0.0 0.0 7.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 - F 0.940000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 + F 0.940000 0.000000 0.000000 &END COORD &KIND H BASIS_SET DZVP-GTH @@ -57,14 +70,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT HF - PRINT_LEVEL LOW - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG - DEBUG_FORCES T - DEBUG_STRESS_TENSOR F - STOP_ON_MISMATCH T - DX 0.001 -&END DEBUG diff --git a/tests/QS/regtest-p-efield/HF-loc-field-gopt.inp b/tests/QS/regtest-p-efield/HF-loc-field-gopt.inp index c1a1c6eb61..3b014c68b0 100644 --- a/tests/QS/regtest-p-efield/HF-loc-field-gopt.inp +++ b/tests/QS/regtest-p-efield/HF-loc-field-gopt.inp @@ -1,34 +1,46 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT HF + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 3 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - &PRINT - &MOMENTS - PERIODIC T - &END - &END BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL + &EFIELD + INTENSITY 0.01 + POLARISATION 1 2 5 + &END EFIELD &MGRID CUTOFF 300 NGRIDS 1 &END MGRID - &EFIELD - POLARISATION 1 2 5 - INTENSITY 0.01 - &END + &PRINT + &MOMENTS + PERIODIC T + &END MOMENTS + &END PRINT &QS EPS_DEFAULT 1.0E-14 &END QS &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC &OT - MINIMIZER DIIS - &END + MINIMIZER DIIS + &END OT &OUTER_SCF MAX_SCF 50 - &END + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE @@ -37,13 +49,13 @@ &END DFT &SUBSYS &CELL - A 6.0 0.0 0.0 - B 0.0 6.0 0.0 - C 0.0 0.0 6.0 + A 6.0 0.0 0.0 + B 0.0 6.0 0.0 + C 0.0 0.0 6.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 - F 0.940000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 + F 0.940000 0.000000 0.000000 &END COORD &KIND H BASIS_SET DZVP-GTH @@ -55,14 +67,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT HF - PRINT_LEVEL LOW - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 3 - &END -&END - diff --git a/tests/QS/regtest-p-efield/HF-loc-field.inp b/tests/QS/regtest-p-efield/HF-loc-field.inp index 9939e7367e..32fa03e58a 100644 --- a/tests/QS/regtest-p-efield/HF-loc-field.inp +++ b/tests/QS/regtest-p-efield/HF-loc-field.inp @@ -1,34 +1,40 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT HF + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - &PRINT - &MOMENTS - PERIODIC T - &END - &END BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL + &EFIELD + INTENSITY 0.01 + POLARISATION 1 2 5 + &END EFIELD &MGRID CUTOFF 300 NGRIDS 1 &END MGRID - &EFIELD - POLARISATION 1 2 5 - INTENSITY 0.01 - &END + &PRINT + &MOMENTS + PERIODIC T + &END MOMENTS + &END PRINT &QS EPS_DEFAULT 1.0E-14 &END QS &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC &OT - MINIMIZER DIIS - &END + MINIMIZER DIIS + &END OT &OUTER_SCF MAX_SCF 50 - &END + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE @@ -37,13 +43,13 @@ &END DFT &SUBSYS &CELL - A 6.0 0.0 0.0 - B 0.0 6.0 0.0 - C 0.0 0.0 6.0 + A 6.0 0.0 0.0 + B 0.0 6.0 0.0 + C 0.0 0.0 6.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 - F 0.940000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 + F 0.940000 0.000000 0.000000 &END COORD &KIND H BASIS_SET DZVP-GTH @@ -55,8 +61,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT HF - PRINT_LEVEL LOW - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-pao-1/H2O_hybrid_ML.inp b/tests/QS/regtest-pao-1/H2O_hybrid_ML.inp index 4a8e0d1325..83296eeb83 100644 --- a/tests/QS/regtest-pao-1/H2O_hybrid_ML.inp +++ b/tests/QS/regtest-pao-1/H2O_hybrid_ML.inp @@ -1,38 +1,43 @@ +&GLOBAL + PROJECT H2O_hybrid_ML + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &QS - LS_SCF - &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 1 + MAX_SCF 25 PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 1 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE &PAO MAX_PAO 0 PARAMETERIZATION ROTINV &MACHINE_LEARNING - METHOD GAUSSIAN_PROCESS DESCRIPTOR OVERLAP + GP_NOISE_VAR 0.01 + GP_SCALE 1.0 + METHOD GAUSSIAN_PROCESS PRIOR MEAN + TOLERANCE 1E+10 !disable check &TRAINING_SET H2_pao_rotinv-1_0.pao &END TRAINING_SET - GP_SCALE 1.0 - GP_NOISE_VAR 0.01 - TOLERANCE 1E+10 !disable check &END MACHINE_LEARNING &END PAO - &END + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + LS_SCF + &END QS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -50,31 +55,27 @@ &END COORD &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 1 + POTENTIAL GTH-PBE + &PAO_DESCRIPTOR + BETA 1.0 + WEIGHT +1.0 + &END PAO_DESCRIPTOR &PAO_POTENTIAL MAXL 0 &END PAO_POTENTIAL - &PAO_DESCRIPTOR - WEIGHT +1.0 - BETA 1.0 - &END PAO_DESCRIPTOR &END KIND &KIND O BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE + &PAO_DESCRIPTOR + BETA 1.0 + WEIGHT +1.0 + &END PAO_DESCRIPTOR ! disable pao for Oxygen &PAO_POTENTIAL MAXL 4 &END PAO_POTENTIAL - &PAO_DESCRIPTOR - WEIGHT +1.0 - BETA 1.0 - &END PAO_DESCRIPTOR &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_hybrid_ML - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/QS/regtest-pao-1/H2_pao_MD.inp b/tests/QS/regtest-pao-1/H2_pao_MD.inp index cefa672f3f..428c226845 100644 --- a/tests/QS/regtest-pao-1/H2_pao_MD.inp +++ b/tests/QS/regtest-pao-1/H2_pao_MD.inp @@ -1,35 +1,49 @@ +&GLOBAL + PROJECT H2_pao_MD + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 5 + TEMPERATURE 300 + TIMESTEP 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &QS - LS_SCF - &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 4 + MAX_SCF 25 PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 4 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE &PAO - MAX_PAO 50 EPS_PAO 1.0E-5 - PARAMETERIZATION ROTINV - REGULARIZATION 0.0 - PENALTY_STRENGTH 0.0 LINPOT_REGULARIZATION_STRENGTH 0.0 + MAX_PAO 50 + PARAMETERIZATION ROTINV + PENALTY_STRENGTH 0.0 + REGULARIZATION 0.0 RESTART_FILE H2_pao_rotinv-1_0.pao &LINE_SEARCH METHOD ADAPT &END LINE_SEARCH &END PAO - &END + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + LS_SCF + &END QS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -46,27 +60,15 @@ &END COORD &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 1 + POTENTIAL GTH-PBE &PAO_POTENTIAL MAXL 0 &END PAO_POTENTIAL &END KIND &TOPOLOGY - &CENTER_COORDINATES - &END - &END + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 5 - TIMESTEP 0.1 - TEMPERATURE 300 - &END MD -&END MOTION -&GLOBAL - PROJECT H2_pao_MD - RUN_TYPE MD -&END GLOBAL diff --git a/tests/QS/regtest-pao-1/H2_pao_equi.inp b/tests/QS/regtest-pao-1/H2_pao_equi.inp index a43e88d994..63a7686fb5 100644 --- a/tests/QS/regtest-pao-1/H2_pao_equi.inp +++ b/tests/QS/regtest-pao-1/H2_pao_equi.inp @@ -1,32 +1,37 @@ +&GLOBAL + PROJECT H2_pao_equi + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &QS - LS_SCF - &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 1 + MAX_SCF 25 PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 1 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE &PAO - MAX_PAO 500 - EPS_PAO 1.0E-5 - PARAMETERIZATION EQUIVARIANT CHECK_UNITARY_TOL 1.0E-10 + EPS_PAO 1.0E-5 + MAX_PAO 500 + PARAMETERIZATION EQUIVARIANT &LINE_SEARCH METHOD GOLD &END LINE_SEARCH &END PAO - &END + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + LS_SCF + &END QS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -43,16 +48,12 @@ &END COORD &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 1 + POTENTIAL GTH-PBE &END KIND &TOPOLOGY - &CENTER_COORDINATES - &END - &END + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2_pao_equi - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-pao-1/H2_pao_equi_checkgrad.inp b/tests/QS/regtest-pao-1/H2_pao_equi_checkgrad.inp index aa84c60544..792c2fa56a 100644 --- a/tests/QS/regtest-pao-1/H2_pao_equi_checkgrad.inp +++ b/tests/QS/regtest-pao-1/H2_pao_equi_checkgrad.inp @@ -1,33 +1,38 @@ +&GLOBAL + PROJECT H2_pao_equi_checkgrad + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &QS - LS_SCF - &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 1 + MAX_SCF 25 PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 1 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE &PAO - MAX_PAO 1 - EPS_PAO 1.0E-5 - PARAMETERIZATION EQUIVARIANT - NUM_GRADIENT_ORDER 6 CHECK_GRADIENT_TOL 1.0E-6 + EPS_PAO 1.0E-5 + MAX_PAO 1 + NUM_GRADIENT_ORDER 6 + PARAMETERIZATION EQUIVARIANT &LINE_SEARCH METHOD 3PNT &END LINE_SEARCH &END PAO - &END + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + LS_SCF + &END QS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -44,16 +49,12 @@ &END COORD &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 1 + POTENTIAL GTH-PBE &END KIND &TOPOLOGY - &CENTER_COORDINATES - &END - &END + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2_pao_equi_checkgrad - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-pao-1/H2_pao_exp.inp b/tests/QS/regtest-pao-1/H2_pao_exp.inp index 4e6abfbe72..de7a18dd1c 100644 --- a/tests/QS/regtest-pao-1/H2_pao_exp.inp +++ b/tests/QS/regtest-pao-1/H2_pao_exp.inp @@ -1,32 +1,37 @@ +&GLOBAL + PROJECT H2_pao_exp + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &QS - LS_SCF - &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 1 + MAX_SCF 25 PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 1 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE &PAO - MAX_PAO 500 - EPS_PAO 1.0E-5 - PARAMETERIZATION EXP CHECK_UNITARY_TOL 1.0E-10 + EPS_PAO 1.0E-5 + MAX_PAO 500 + PARAMETERIZATION EXP &LINE_SEARCH METHOD GOLD &END LINE_SEARCH &END PAO - &END + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + LS_SCF + &END QS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -43,16 +48,12 @@ &END COORD &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 1 + POTENTIAL GTH-PBE &END KIND &TOPOLOGY - &CENTER_COORDINATES - &END - &END + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2_pao_exp - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-pao-1/H2_pao_exp_checkgrad.inp b/tests/QS/regtest-pao-1/H2_pao_exp_checkgrad.inp index 604d1bd641..5e2a03caa6 100644 --- a/tests/QS/regtest-pao-1/H2_pao_exp_checkgrad.inp +++ b/tests/QS/regtest-pao-1/H2_pao_exp_checkgrad.inp @@ -1,33 +1,38 @@ +&GLOBAL + PROJECT H2_pao_exp_checkgrad + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &QS - LS_SCF - &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 1 + MAX_SCF 25 PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 1 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE &PAO - MAX_PAO 1 - EPS_PAO 1.0E-5 - PARAMETERIZATION EXP - NUM_GRADIENT_ORDER 6 CHECK_GRADIENT_TOL 1.0E-6 + EPS_PAO 1.0E-5 + MAX_PAO 1 + NUM_GRADIENT_ORDER 6 + PARAMETERIZATION EXP &LINE_SEARCH METHOD 3PNT &END LINE_SEARCH &END PAO - &END + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + LS_SCF + &END QS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -44,16 +49,12 @@ &END COORD &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 1 + POTENTIAL GTH-PBE &END KIND &TOPOLOGY - &CENTER_COORDINATES - &END - &END + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2_pao_exp_checkgrad - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-pao-1/H2_pao_fock.inp b/tests/QS/regtest-pao-1/H2_pao_fock.inp index 2f07a3e262..b0a8108fb7 100644 --- a/tests/QS/regtest-pao-1/H2_pao_fock.inp +++ b/tests/QS/regtest-pao-1/H2_pao_fock.inp @@ -1,35 +1,40 @@ +&GLOBAL + PROJECT H2_pao_fock + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 1 + MAX_SCF 25 + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE + &PAO + CHECK_UNITARY_TOL 1.0E-10 + EPS_PAO 1.0E-5 + LINPOT_INITGUESS_DELTA 0.1 + MAX_PAO 500 + PARAMETERIZATION FOCK + REGULARIZATION 1.0E-4 + &LINE_SEARCH + MAX_STEP_SIZE 10.0 + METHOD 3PNT + &END LINE_SEARCH + &END PAO + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON &QS LS_SCF &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON - &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF - PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 1 - &PAO - MAX_PAO 500 - EPS_PAO 1.0E-5 - PARAMETERIZATION FOCK - REGULARIZATION 1.0E-4 - CHECK_UNITARY_TOL 1.0E-10 - LINPOT_INITGUESS_DELTA 0.1 - &LINE_SEARCH - METHOD 3PNT - MAX_STEP_SIZE 10.0 - &END LINE_SEARCH - &END PAO - &END &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -46,16 +51,12 @@ &END COORD &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 1 + POTENTIAL GTH-PBE &END KIND &TOPOLOGY - &CENTER_COORDINATES - &END - &END + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2_pao_fock - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-pao-1/H2_pao_fock_checkforces.inp b/tests/QS/regtest-pao-1/H2_pao_fock_checkforces.inp index 1469be65f3..eafc214f93 100644 --- a/tests/QS/regtest-pao-1/H2_pao_fock_checkforces.inp +++ b/tests/QS/regtest-pao-1/H2_pao_fock_checkforces.inp @@ -1,27 +1,37 @@ +&GLOBAL + PROJECT H2_pao_fock_checkforces + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES YES + STOP_ON_MISMATCH YES +&END DEBUG + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &QS - LS_SCF - &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 1 + MAX_SCF 25 PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 1 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE &PAO MAX_PAO 0 PARAMETERIZATION FOCK &END PAO - &END + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + LS_SCF + &END QS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -38,21 +48,14 @@ &END COORD &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 1 + POTENTIAL GTH-PBE &END KIND &TOPOLOGY - &CENTER_COORDINATES - &END - &END + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&DEBUG - DEBUG_FORCES YES - STOP_ON_MISMATCH YES -&END DEBUG -&GLOBAL - PROJECT H2_pao_fock_checkforces - RUN_TYPE DEBUG -&END GLOBAL -#EOF + +#EOF \ No newline at end of file diff --git a/tests/QS/regtest-pao-1/H2_pao_fock_checkgrad.inp b/tests/QS/regtest-pao-1/H2_pao_fock_checkgrad.inp index 5cbe1d1a08..96b6f6d06a 100644 --- a/tests/QS/regtest-pao-1/H2_pao_fock_checkgrad.inp +++ b/tests/QS/regtest-pao-1/H2_pao_fock_checkgrad.inp @@ -1,34 +1,39 @@ +&GLOBAL + PROJECT H2_pao_fock_checkgrad + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &QS - LS_SCF - &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 1 + MAX_SCF 25 PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 1 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE &PAO - MAX_PAO 1 - EPS_PAO 1.0E-5 - PARAMETERIZATION FOCK - REGULARIZATION 1.0 ! very strong - NUM_GRADIENT_ORDER 4 CHECK_GRADIENT_TOL 1.0E-6 + EPS_PAO 1.0E-5 + MAX_PAO 1 + NUM_GRADIENT_ORDER 4 + PARAMETERIZATION FOCK + REGULARIZATION 1.0 ! very strong &LINE_SEARCH METHOD 3PNT &END LINE_SEARCH &END PAO - &END + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + LS_SCF + &END QS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -45,16 +50,12 @@ &END COORD &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 1 + POTENTIAL GTH-PBE &END KIND &TOPOLOGY - &CENTER_COORDINATES - &END - &END + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2_pao_fock_checkgrad - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-pao-1/H2_pao_gth.inp b/tests/QS/regtest-pao-1/H2_pao_gth.inp index 5c6ece7525..82c3a42a84 100644 --- a/tests/QS/regtest-pao-1/H2_pao_gth.inp +++ b/tests/QS/regtest-pao-1/H2_pao_gth.inp @@ -1,33 +1,38 @@ +&GLOBAL + PROJECT H2_pao_gth + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &QS - LS_SCF - &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 1 + MAX_SCF 25 PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 1 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE &PAO - MAX_PAO 500 + CHECK_UNITARY_TOL 1.0E-10 EPS_PAO 1.0E-5 + MAX_PAO 500 PARAMETERIZATION GTH REGULARIZATION 0.0 - CHECK_UNITARY_TOL 1.0E-10 &LINE_SEARCH METHOD ADAPT &END LINE_SEARCH &END PAO - &END + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + LS_SCF + &END QS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -44,20 +49,16 @@ &END COORD &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 1 + POTENTIAL GTH-PBE &PAO_POTENTIAL - MAXL 10 BETA 1.0 + MAXL 10 &END PAO_POTENTIAL &END KIND &TOPOLOGY - &CENTER_COORDINATES - &END - &END + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2_pao_gth - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-pao-1/H2_pao_gth_checkgrad.inp b/tests/QS/regtest-pao-1/H2_pao_gth_checkgrad.inp index 00c1e99769..5a0750d4f5 100644 --- a/tests/QS/regtest-pao-1/H2_pao_gth_checkgrad.inp +++ b/tests/QS/regtest-pao-1/H2_pao_gth_checkgrad.inp @@ -1,34 +1,39 @@ +&GLOBAL + PROJECT H2_pao_gth_checkgrad + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &QS - LS_SCF - &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - EPS_FILTER 1.0E-20 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF + EPS_FILTER 1.0E-20 + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 1 + MAX_SCF 25 PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 1 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE &PAO - MAX_PAO 1 - EPS_PAO 1.0E-5 - PARAMETERIZATION GTH - NUM_GRADIENT_ORDER 4 CHECK_GRADIENT_TOL 1.0E-6 + EPS_PAO 1.0E-5 + MAX_PAO 1 + NUM_GRADIENT_ORDER 4 + PARAMETERIZATION GTH &LINE_SEARCH METHOD 3PNT &END LINE_SEARCH &END PAO - &END + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + LS_SCF + &END QS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -45,19 +50,15 @@ &END COORD &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 1 + POTENTIAL GTH-PBE &PAO_POTENTIAL MAXL 8 &END PAO_POTENTIAL &END KIND &TOPOLOGY - &CENTER_COORDINATES - &END - &END + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2_pao_gth_checkgrad - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-pao-1/H2_pao_rotinv.inp b/tests/QS/regtest-pao-1/H2_pao_rotinv.inp index a3a8a39c38..a26fd6d108 100644 --- a/tests/QS/regtest-pao-1/H2_pao_rotinv.inp +++ b/tests/QS/regtest-pao-1/H2_pao_rotinv.inp @@ -1,41 +1,46 @@ +&GLOBAL + PROJECT H2_pao_rotinv + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &QS - LS_SCF - &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 1 + MAX_SCF 25 PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 1 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE &PAO - MAX_PAO 500 - EPS_PAO 1.0E-5 - PARAMETERIZATION ROTINV - REGULARIZATION 0.0 CHECK_UNITARY_TOL 1.0E-10 - PRECONDITION YES - LINPOT_PRECONDITION_DELTA 0.1 + EPS_PAO 1.0E-5 LINPOT_INITGUESS_DELTA 0.1 + LINPOT_PRECONDITION_DELTA 0.1 + MAX_PAO 500 + PARAMETERIZATION ROTINV + PRECONDITION YES + REGULARIZATION 0.0 &LINE_SEARCH - METHOD 2PNT MAX_STEP_SIZE 10.0 + METHOD 2PNT &END LINE_SEARCH &PRINT &RESTART ON - &END + &END RESTART &END PRINT &END PAO - &END + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + LS_SCF + &END QS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -52,19 +57,15 @@ &END COORD &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 1 + POTENTIAL GTH-PBE &PAO_POTENTIAL MAXL 0 &END PAO_POTENTIAL &END KIND &TOPOLOGY - &CENTER_COORDINATES - &END - &END + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2_pao_rotinv - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-pao-1/H2_pao_rotinv_checkforces.inp b/tests/QS/regtest-pao-1/H2_pao_rotinv_checkforces.inp index a8e4573855..5f3b82f5be 100644 --- a/tests/QS/regtest-pao-1/H2_pao_rotinv_checkforces.inp +++ b/tests/QS/regtest-pao-1/H2_pao_rotinv_checkforces.inp @@ -1,27 +1,37 @@ +&GLOBAL + PROJECT H2_pao_rotinv_checkforces + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES YES + STOP_ON_MISMATCH YES +&END DEBUG + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS - &QS - LS_SCF - &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 1 + MAX_SCF 25 PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 1 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE &PAO MAX_PAO 0 PARAMETERIZATION ROTINV &END PAO - &END + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + LS_SCF + &END QS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -37,25 +47,18 @@ H 0.0 0.0 0.0 &END COORD &KIND H - BASIS_SET TZVP-ALL-PADE ! basis containing multiple sets - POTENTIAL GTH-PBE + BASIS_SET TZVP-ALL-PADE ! basis containing multiple sets PAO_BASIS_SIZE 1 + POTENTIAL GTH-PBE &PAO_POTENTIAL MAXL 0 &END PAO_POTENTIAL &END KIND &TOPOLOGY - &CENTER_COORDINATES - &END - &END + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&DEBUG - DEBUG_FORCES YES - STOP_ON_MISMATCH YES -&END DEBUG -&GLOBAL - PROJECT H2_pao_rotinv_checkforces - RUN_TYPE DEBUG -&END GLOBAL -#EOF + +#EOF \ No newline at end of file diff --git a/tests/QS/regtest-pao-1/H2_pao_rotinv_checkgrad.inp b/tests/QS/regtest-pao-1/H2_pao_rotinv_checkgrad.inp index a1e8b4b8b9..b11d2a641c 100644 --- a/tests/QS/regtest-pao-1/H2_pao_rotinv_checkgrad.inp +++ b/tests/QS/regtest-pao-1/H2_pao_rotinv_checkgrad.inp @@ -1,38 +1,43 @@ +&GLOBAL + PROJECT H2_pao_rotinv_checkgrad + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &QS - LS_SCF - &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 1 + MAX_SCF 25 PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 1 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE &PAO - MAX_PAO 1 - EPS_PAO 1.0E-5 - PARAMETERIZATION ROTINV - NUM_GRADIENT_ORDER 2 CHECK_GRADIENT_TOL 1.0E-6 + EPS_PAO 1.0E-5 LINPOT_INITGUESS_DELTA 0.1 + MAX_PAO 1 + NUM_GRADIENT_ORDER 2 + PARAMETERIZATION ROTINV &LINE_SEARCH METHOD 3PNT &END LINE_SEARCH &PRINT &RESTART ON - &END + &END RESTART &END PRINT &END PAO - &END + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + LS_SCF + &END QS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -49,26 +54,22 @@ &END COORD &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 1 + POTENTIAL GTH-PBE &PAO_POTENTIAL - MAXL 4 BETA 1.2 - WEIGHT 2.0 ! improves numeric gradient + MAXL 4 + WEIGHT 2.0 ! improves numeric gradient &END PAO_POTENTIAL &PAO_POTENTIAL - MAXL 0 BETA 0.8 - WEIGHT 2.0 ! improves numeric gradient + MAXL 0 + WEIGHT 2.0 ! improves numeric gradient &END PAO_POTENTIAL &END KIND &TOPOLOGY - &CENTER_COORDINATES - &END - &END + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2_pao_rotinv_checkgrad - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-pao-1/H2_ref.inp b/tests/QS/regtest-pao-1/H2_ref.inp index 48bc79332b..4ed8a70d4b 100644 --- a/tests/QS/regtest-pao-1/H2_ref.inp +++ b/tests/QS/regtest-pao-1/H2_ref.inp @@ -1,22 +1,27 @@ +&GLOBAL + PROJECT H2_ref + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_SCF 1.0E-8 + MAX_SCF 25 + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON &QS LS_SCF &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON - &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF - PURIFICATION_METHOD TRS4 - &END &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -36,12 +41,8 @@ POTENTIAL GTH-PBE &END KIND &TOPOLOGY - &CENTER_COORDINATES - &END - &END + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2_ref - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-pao-2/H2O_pao_check_grad.inp b/tests/QS/regtest-pao-2/H2O_pao_check_grad.inp index 25b9fed134..0616f3fa33 100644 --- a/tests/QS/regtest-pao-2/H2O_pao_check_grad.inp +++ b/tests/QS/regtest-pao-2/H2O_pao_check_grad.inp @@ -1,33 +1,38 @@ +&GLOBAL + PROJECT H2O_pao_check_grad + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &QS - LS_SCF - &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - EPS_FILTER 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF + EPS_FILTER 1.0E-8 + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 1 + MAX_SCF 25 PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 1 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE &PAO - PREOPT_DM_FILE H2O_ref_LS_DM_SPIN_1_RESTART.dm - MAX_PAO 1 CHECK_GRADIENT_TOL 1.0E-6 + MAX_PAO 1 PARAMETERIZATION FOCK + PREOPT_DM_FILE H2O_ref_LS_DM_SPIN_1_RESTART.dm &LINE_SEARCH METHOD ADAPT &END LINE_SEARCH &END PAO - &END + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + LS_SCF + &END QS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -45,21 +50,17 @@ &END COORD &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 4 + POTENTIAL GTH-PBE &END KIND &KIND O BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 4 + POTENTIAL GTH-PBE &END KIND &TOPOLOGY - &CENTER_COORDINATES - &END - &END + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_pao_check_grad - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-pao-2/H2O_pao_eq_prim.inp b/tests/QS/regtest-pao-2/H2O_pao_eq_prim.inp index 59710d0409..e98570cd19 100644 --- a/tests/QS/regtest-pao-2/H2O_pao_eq_prim.inp +++ b/tests/QS/regtest-pao-2/H2O_pao_eq_prim.inp @@ -1,33 +1,38 @@ +&GLOBAL + PROJECT H2O_pao_eq_prim + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &QS - LS_SCF - &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - EPS_FILTER 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF + EPS_FILTER 1.0E-8 + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 1 + MAX_SCF 25 PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 1 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE &PAO - PREOPT_DM_FILE H2O_ref_LS_DM_SPIN_1_RESTART.dm - EPS_PAO 1.0E-6 - MAX_PAO 20 + EPS_PAO 1.0E-6 + MAX_PAO 20 PARAMETERIZATION EXP + PREOPT_DM_FILE H2O_ref_LS_DM_SPIN_1_RESTART.dm &LINE_SEARCH METHOD NONE &END LINE_SEARCH &END PAO - &END + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + LS_SCF + &END QS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -45,21 +50,17 @@ &END COORD &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 5 + POTENTIAL GTH-PBE &END KIND &KIND O BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 13 + POTENTIAL GTH-PBE &END KIND &TOPOLOGY - &CENTER_COORDINATES - &END - &END + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_pao_eq_prim - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-pao-2/H2O_pao_equi.inp b/tests/QS/regtest-pao-2/H2O_pao_equi.inp index 8ed9751918..585b8c5552 100644 --- a/tests/QS/regtest-pao-2/H2O_pao_equi.inp +++ b/tests/QS/regtest-pao-2/H2O_pao_equi.inp @@ -1,39 +1,44 @@ +&GLOBAL + PROJECT H2O_pao_equi + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &QS - LS_SCF - &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - EPS_FILTER 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF + EPS_FILTER 1.0E-8 + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 1 + MAX_SCF 25 PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 1 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE &PAO - PREOPT_DM_FILE H2O_ref_LS_DM_SPIN_1_RESTART.dm - EPS_PAO 1.0E-6 - MAX_PAO 3000 + EPS_PAO 1.0E-6 + MAX_PAO 3000 PARAMETERIZATION EQUIVARIANT + PREOPT_DM_FILE H2O_ref_LS_DM_SPIN_1_RESTART.dm &LINE_SEARCH METHOD ADAPT &END LINE_SEARCH &PRINT - &RESTART ON - &END RESTART &ATOM_INFO ON &END ATOM_INFO + &RESTART ON + &END RESTART &END PRINT &END PAO - &END + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + LS_SCF + &END QS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -51,21 +56,17 @@ &END COORD &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 4 + POTENTIAL GTH-PBE &END KIND &KIND O BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 4 + POTENTIAL GTH-PBE &END KIND &TOPOLOGY - &CENTER_COORDINATES - &END - &END + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_pao_equi - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-pao-2/H2O_pao_equi_hybrid.inp b/tests/QS/regtest-pao-2/H2O_pao_equi_hybrid.inp index 04c8525c53..fd98db5110 100644 --- a/tests/QS/regtest-pao-2/H2O_pao_equi_hybrid.inp +++ b/tests/QS/regtest-pao-2/H2O_pao_equi_hybrid.inp @@ -1,28 +1,26 @@ +&GLOBAL + PROJECT H2O_pao_equi_hybrid + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &QS - LS_SCF - &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - EPS_FILTER 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF + EPS_FILTER 1.0E-8 + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 1 + MAX_SCF 25 PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 1 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE &PAO - PREOPT_DM_FILE H2O_ref_LS_DM_SPIN_1_RESTART.dm - EPS_PAO 1.0E-6 - MAX_PAO 3000 + EPS_PAO 1.0E-6 + MAX_PAO 3000 PARAMETERIZATION EQUIVARIANT + PREOPT_DM_FILE H2O_ref_LS_DM_SPIN_1_RESTART.dm &LINE_SEARCH METHOD ADAPT &END LINE_SEARCH @@ -31,7 +29,14 @@ &END RESTART &END PRINT &END PAO - &END + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + LS_SCF + &END QS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -49,8 +54,8 @@ &END COORD &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 4 + POTENTIAL GTH-PBE &END KIND &KIND O BASIS_SET DZVP-MOLOPT-SR-GTH @@ -58,12 +63,8 @@ ! disable pao for Oxygen &END KIND &TOPOLOGY - &CENTER_COORDINATES - &END - &END + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_pao_equi_hybrid - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-pao-2/H2O_pao_exp.inp b/tests/QS/regtest-pao-2/H2O_pao_exp.inp index 1a9ae909d9..733542491d 100644 --- a/tests/QS/regtest-pao-2/H2O_pao_exp.inp +++ b/tests/QS/regtest-pao-2/H2O_pao_exp.inp @@ -1,39 +1,44 @@ +&GLOBAL + PROJECT H2O_pao_exp + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &QS - LS_SCF - &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - EPS_FILTER 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF + EPS_FILTER 1.0E-8 + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 1 + MAX_SCF 25 PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 1 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE &PAO - PREOPT_DM_FILE H2O_ref_LS_DM_SPIN_1_RESTART.dm - EPS_PAO 1.0E-6 - MAX_PAO 3000 + EPS_PAO 1.0E-6 + MAX_PAO 3000 PARAMETERIZATION EXP + PREOPT_DM_FILE H2O_ref_LS_DM_SPIN_1_RESTART.dm &LINE_SEARCH METHOD ADAPT &END LINE_SEARCH &PRINT - &RESTART ON - &END RESTART &ATOM_INFO ON &END ATOM_INFO + &RESTART ON + &END RESTART &END PRINT &END PAO - &END + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + LS_SCF + &END QS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -51,21 +56,17 @@ &END COORD &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 4 + POTENTIAL GTH-PBE &END KIND &KIND O BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 4 + POTENTIAL GTH-PBE &END KIND &TOPOLOGY - &CENTER_COORDINATES - &END - &END + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_pao_exp - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-pao-2/H2O_pao_exp_cluster.inp b/tests/QS/regtest-pao-2/H2O_pao_exp_cluster.inp index b5490c8e9a..1680b8dc72 100644 --- a/tests/QS/regtest-pao-2/H2O_pao_exp_cluster.inp +++ b/tests/QS/regtest-pao-2/H2O_pao_exp_cluster.inp @@ -1,30 +1,28 @@ +&GLOBAL + PROJECT H2O_pao_exp_cluster + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &QS - LS_SCF - &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - EPS_FILTER 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF - PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 1 + EPS_FILTER 1.0E-8 + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 1 MATRIX_CLUSTER_TYPE MOLECULAR + MAX_SCF 25 + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE &PAO + EPS_PAO 1.0E-6 + MAX_PAO 100 + PARAMETERIZATION EXP PREOPT_DM_FILE H2O_ref_LS_DM_SPIN_1_RESTART.dm RESTART_FILE H2O_pao_exp-1_0.pao - EPS_PAO 1.0E-6 - MAX_PAO 100 - PARAMETERIZATION EXP &LINE_SEARCH METHOD ADAPT &END LINE_SEARCH @@ -33,7 +31,14 @@ &END RESTART &END PRINT &END PAO - &END + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + LS_SCF + &END QS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -51,21 +56,17 @@ &END COORD &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 4 + POTENTIAL GTH-PBE &END KIND &KIND O BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 4 + POTENTIAL GTH-PBE &END KIND &TOPOLOGY - &CENTER_COORDINATES - &END - &END + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_pao_exp_cluster - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-pao-2/H2O_pao_exp_cluster_MD.inp b/tests/QS/regtest-pao-2/H2O_pao_exp_cluster_MD.inp index 77ed698f9e..c05f6b5268 100644 --- a/tests/QS/regtest-pao-2/H2O_pao_exp_cluster_MD.inp +++ b/tests/QS/regtest-pao-2/H2O_pao_exp_cluster_MD.inp @@ -1,36 +1,50 @@ +&GLOBAL + PROJECT H2O_pao_exp_cluster_MD + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 3 + TEMPERATURE 300 + TIMESTEP 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &QS - LS_SCF - &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - EPS_FILTER 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF - PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 3 + EPS_FILTER 1.0E-8 + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 3 MATRIX_CLUSTER_TYPE MOLECULAR + MAX_SCF 25 + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE &PAO - PREOPT_DM_FILE H2O_ref_LS_DM_SPIN_1_RESTART.dm - RESTART_FILE H2O_pao_exp-1_0.pao - EPS_PAO 1.0E-6 - MAX_PAO 100 + EPS_PAO 1.0E-6 + MAX_PAO 100 PARAMETERIZATION EXP PENALTY_STRENGTH 0.0 + PREOPT_DM_FILE H2O_ref_LS_DM_SPIN_1_RESTART.dm + RESTART_FILE H2O_pao_exp-1_0.pao &LINE_SEARCH METHOD ADAPT &END LINE_SEARCH &END PAO - &END + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + LS_SCF + &END QS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -48,29 +62,17 @@ &END COORD &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 4 + POTENTIAL GTH-PBE &END KIND &KIND O BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 4 + POTENTIAL GTH-PBE &END KIND &TOPOLOGY - &CENTER_COORDINATES - &END - &END + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - TIMESTEP 0.1 - STEPS 3 - TEMPERATURE 300 - ENSEMBLE NVE - &END -&END MOTION -&GLOBAL - PROJECT H2O_pao_exp_cluster_MD - RUN_TYPE MD -&END GLOBAL diff --git a/tests/QS/regtest-pao-2/H2O_pao_exp_hybrid.inp b/tests/QS/regtest-pao-2/H2O_pao_exp_hybrid.inp index e69aee3091..9312d7003c 100644 --- a/tests/QS/regtest-pao-2/H2O_pao_exp_hybrid.inp +++ b/tests/QS/regtest-pao-2/H2O_pao_exp_hybrid.inp @@ -1,28 +1,26 @@ +&GLOBAL + PROJECT H2O_pao_exp_hybrid + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &QS - LS_SCF - &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - EPS_FILTER 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF + EPS_FILTER 1.0E-8 + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 1 + MAX_SCF 25 PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 1 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE &PAO - PREOPT_DM_FILE H2O_ref_LS_DM_SPIN_1_RESTART.dm - EPS_PAO 1.0E-6 - MAX_PAO 3000 + EPS_PAO 1.0E-6 + MAX_PAO 3000 PARAMETERIZATION EXP + PREOPT_DM_FILE H2O_ref_LS_DM_SPIN_1_RESTART.dm &LINE_SEARCH METHOD ADAPT &END LINE_SEARCH @@ -31,7 +29,14 @@ &END RESTART &END PRINT &END PAO - &END + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + LS_SCF + &END QS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -49,8 +54,8 @@ &END COORD &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 4 + POTENTIAL GTH-PBE &END KIND &KIND O BASIS_SET DZVP-MOLOPT-SR-GTH @@ -58,12 +63,8 @@ ! disable pao for Oxygen &END KIND &TOPOLOGY - &CENTER_COORDINATES - &END - &END + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_pao_exp_hybrid - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-pao-2/H2O_pao_exp_restart.inp b/tests/QS/regtest-pao-2/H2O_pao_exp_restart.inp index 53628bea0d..e32180d35f 100644 --- a/tests/QS/regtest-pao-2/H2O_pao_exp_restart.inp +++ b/tests/QS/regtest-pao-2/H2O_pao_exp_restart.inp @@ -1,32 +1,37 @@ +&GLOBAL + PROJECT H2O_pao_exp_restart + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &QS - LS_SCF - &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - EPS_FILTER 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF + EPS_FILTER 1.0E-8 + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 1 + MAX_SCF 25 PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 1 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE &PAO - RESTART_FILE H2O_pao_exp-1_0.pao - MAX_PAO 0 + MAX_PAO 0 PARAMETERIZATION EXP + RESTART_FILE H2O_pao_exp-1_0.pao &LINE_SEARCH METHOD ADAPT &END LINE_SEARCH &END PAO - &END + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + LS_SCF + &END QS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -45,21 +50,17 @@ &END COORD &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 4 + POTENTIAL GTH-PBE &END KIND &KIND O BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 4 + POTENTIAL GTH-PBE &END KIND &TOPOLOGY - &CENTER_COORDINATES - &END - &END + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_pao_exp_restart - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-pao-2/H2O_pao_fock.inp b/tests/QS/regtest-pao-2/H2O_pao_fock.inp index aab3e4c6f0..630ca44ece 100644 --- a/tests/QS/regtest-pao-2/H2O_pao_fock.inp +++ b/tests/QS/regtest-pao-2/H2O_pao_fock.inp @@ -1,41 +1,46 @@ +&GLOBAL + PROJECT H2O_pao_fock + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &QS - LS_SCF - &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - EPS_FILTER 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF + EPS_FILTER 1.0E-8 + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 1 + MAX_SCF 25 PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 1 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE &PAO - PREOPT_DM_FILE H2O_ref_LS_DM_SPIN_1_RESTART.dm - EPS_PAO 5.0E-7 - MAX_PAO 3000 - PARAMETERIZATION FOCK - REGULARIZATION 1.0E-5 + EPS_PAO 5.0E-7 + MAX_PAO 3000 OPTIMIZER BFGS + PARAMETERIZATION FOCK + PREOPT_DM_FILE H2O_ref_LS_DM_SPIN_1_RESTART.dm + REGULARIZATION 1.0E-5 &LINE_SEARCH METHOD ADAPT &END LINE_SEARCH &PRINT - &FOCK_GAP ON - &END FOCK_GAP &FOCK_EIGENVALUES ON &END FOCK_EIGENVALUES + &FOCK_GAP ON + &END FOCK_GAP &END PRINT &END PAO - &END + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + LS_SCF + &END QS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -53,21 +58,17 @@ &END COORD &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 4 + POTENTIAL GTH-PBE &END KIND &KIND O BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 4 + POTENTIAL GTH-PBE &END KIND &TOPOLOGY - &CENTER_COORDINATES - &END - &END + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_pao_fock - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-pao-2/H2O_pao_fock_hybrid.inp b/tests/QS/regtest-pao-2/H2O_pao_fock_hybrid.inp index e23e01371e..260d9a3ae7 100644 --- a/tests/QS/regtest-pao-2/H2O_pao_fock_hybrid.inp +++ b/tests/QS/regtest-pao-2/H2O_pao_fock_hybrid.inp @@ -1,35 +1,40 @@ +&GLOBAL + PROJECT H2O_pao_fock_hybrid + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &QS - LS_SCF - &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - EPS_FILTER 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF + EPS_FILTER 1.0E-8 + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 1 + MAX_SCF 25 PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 1 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE &PAO - PREOPT_DM_FILE H2O_ref_LS_DM_SPIN_1_RESTART.dm - EPS_PAO 5.0E-7 - MAX_PAO 3000 - PARAMETERIZATION FOCK - REGULARIZATION 1.0E-5 + EPS_PAO 5.0E-7 + MAX_PAO 3000 OPTIMIZER BFGS + PARAMETERIZATION FOCK + PREOPT_DM_FILE H2O_ref_LS_DM_SPIN_1_RESTART.dm + REGULARIZATION 1.0E-5 &LINE_SEARCH METHOD ADAPT &END LINE_SEARCH &END PAO - &END + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + LS_SCF + &END QS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -47,8 +52,8 @@ &END COORD &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 4 + POTENTIAL GTH-PBE &END KIND &KIND O BASIS_SET DZVP-MOLOPT-SR-GTH @@ -56,12 +61,8 @@ ! disable pao for Oxygen &END KIND &TOPOLOGY - &CENTER_COORDINATES - &END - &END + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_pao_fock_hybrid - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-pao-2/H2O_pao_gth.inp b/tests/QS/regtest-pao-2/H2O_pao_gth.inp index 0e84ccbe24..e4d49a9d63 100644 --- a/tests/QS/regtest-pao-2/H2O_pao_gth.inp +++ b/tests/QS/regtest-pao-2/H2O_pao_gth.inp @@ -1,29 +1,27 @@ +&GLOBAL + PROJECT H2O_pao_gth + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &QS - LS_SCF - &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - EPS_FILTER 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF + EPS_FILTER 1.0E-8 + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 1 + MAX_SCF 25 PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 1 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE &PAO - PREOPT_DM_FILE H2O_ref_LS_DM_SPIN_1_RESTART.dm - EPS_PAO 1.0E-5 - MAX_PAO 3000 + EPS_PAO 1.0E-5 + MAX_PAO 3000 PARAMETERIZATION GTH PRECONDITION YES + PREOPT_DM_FILE H2O_ref_LS_DM_SPIN_1_RESTART.dm &LINE_SEARCH METHOD ADAPT &END LINE_SEARCH @@ -32,7 +30,14 @@ &END FOCK_GAP &END PRINT &END PAO - &END + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + LS_SCF + &END QS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -50,30 +55,26 @@ &END COORD &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 4 + POTENTIAL GTH-PBE &PAO_POTENTIAL - MAXL 2 BETA 1.0 + MAXL 2 &END PAO_POTENTIAL &END KIND &KIND O BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 4 + POTENTIAL GTH-PBE &PAO_POTENTIAL - MAXL 2 BETA 1.0 + MAXL 2 MAX_PROJECTOR 1 &END PAO_POTENTIAL &END KIND &TOPOLOGY - &CENTER_COORDINATES - &END - &END + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_pao_gth - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-pao-2/H2O_pao_gth_hybrid.inp b/tests/QS/regtest-pao-2/H2O_pao_gth_hybrid.inp index aba8e3ee22..619f8f1907 100644 --- a/tests/QS/regtest-pao-2/H2O_pao_gth_hybrid.inp +++ b/tests/QS/regtest-pao-2/H2O_pao_gth_hybrid.inp @@ -1,34 +1,39 @@ +&GLOBAL + PROJECT H2O_pao_gth_hybrid + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &QS - LS_SCF - &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - EPS_FILTER 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF + EPS_FILTER 1.0E-8 + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 1 + MAX_SCF 25 PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 1 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE &PAO - PREOPT_DM_FILE H2O_ref_LS_DM_SPIN_1_RESTART.dm - EPS_PAO 1.0E-5 - MAX_PAO 3000 + EPS_PAO 1.0E-5 + MAX_PAO 3000 PARAMETERIZATION GTH PRECONDITION YES + PREOPT_DM_FILE H2O_ref_LS_DM_SPIN_1_RESTART.dm &LINE_SEARCH METHOD ADAPT &END LINE_SEARCH &END PAO - &END + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + LS_SCF + &END QS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -46,11 +51,11 @@ &END COORD &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 4 + POTENTIAL GTH-PBE &PAO_POTENTIAL - MAXL 2 BETA 1.0 + MAXL 2 &END PAO_POTENTIAL &END KIND &KIND O @@ -58,18 +63,14 @@ POTENTIAL GTH-PBE ! disable pao for Oxygen &PAO_POTENTIAL - MAXL 2 BETA 1.0 + MAXL 2 MAX_PROJECTOR 1 &END PAO_POTENTIAL &END KIND &TOPOLOGY - &CENTER_COORDINATES - &END - &END + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_pao_gth_hybrid - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-pao-2/H2O_pao_minimal.inp b/tests/QS/regtest-pao-2/H2O_pao_minimal.inp index fe90c9ab84..b29ec0ae8e 100644 --- a/tests/QS/regtest-pao-2/H2O_pao_minimal.inp +++ b/tests/QS/regtest-pao-2/H2O_pao_minimal.inp @@ -1,27 +1,25 @@ +&GLOBAL + PROJECT H2O_pao_minimal + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &QS - LS_SCF - &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - EPS_FILTER 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF + EPS_FILTER 1.0E-8 + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 1 + MAX_SCF 25 PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 1 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE &PAO - ! PREOPT_DM_FILE H2O_ref_LS_DM_SPIN_1_RESTART.dm - EPS_PAO 5.0E-7 - MAX_PAO 3000 + ! PREOPT_DM_FILE H2O_ref_LS_DM_SPIN_1_RESTART.dm + EPS_PAO 5.0E-7 + MAX_PAO 3000 PARAMETERIZATION FOCK &LINE_SEARCH METHOD ADAPT @@ -31,7 +29,14 @@ &END ATOM_INFO &END PRINT &END PAO - &END + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + LS_SCF + &END QS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -49,21 +54,17 @@ &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 1 + POTENTIAL GTH-PBE &END KIND &KIND O BASIS_SET SZV-MOLOPT-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 4 + POTENTIAL GTH-PBE &END KIND &TOPOLOGY - &CENTER_COORDINATES - &END - &END + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_pao_minimal - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-pao-2/H2O_pao_mixing.inp b/tests/QS/regtest-pao-2/H2O_pao_mixing.inp index 23b20d7f62..08224fdcf1 100644 --- a/tests/QS/regtest-pao-2/H2O_pao_mixing.inp +++ b/tests/QS/regtest-pao-2/H2O_pao_mixing.inp @@ -1,30 +1,35 @@ +&GLOBAL + PROJECT H2O_pao_mixing + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &QS - LS_SCF - &END QS &LS_SCF - MAX_SCF 3 - EPS_SCF 0.0000000001 - EPS_FILTER 1.0E-16 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF + EPS_FILTER 1.0E-16 + EPS_SCF 0.0000000001 + EXTRAPOLATION_ORDER 1 + MAX_SCF 3 PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 1 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE &PAO - MAX_PAO 150 EPS_PAO 1.0E-4 MAX_CYCLES 4 + MAX_PAO 150 MIXING 0.5 PARAMETERIZATION EXP &LINE_SEARCH METHOD 3PNT &END LINE_SEARCH &END PAO - &END + &END LS_SCF + &QS + LS_SCF + &END QS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -35,23 +40,19 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND O BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 4 + POTENTIAL GTH-PBE &END KIND &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 1 + POTENTIAL GTH-PBE &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_pao_mixing - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-pao-2/H2O_pao_rotinv.inp b/tests/QS/regtest-pao-2/H2O_pao_rotinv.inp index f86a938c64..571ab2aa8b 100644 --- a/tests/QS/regtest-pao-2/H2O_pao_rotinv.inp +++ b/tests/QS/regtest-pao-2/H2O_pao_rotinv.inp @@ -1,37 +1,32 @@ +&GLOBAL + PROJECT H2O_pao_rotinv + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &QS - LS_SCF - &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - EPS_FILTER 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF + EPS_FILTER 1.0E-8 + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 1 + MAX_SCF 25 PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 1 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE &PAO - PREOPT_DM_FILE H2O_ref_LS_DM_SPIN_1_RESTART.dm - EPS_PAO 1.0E-6 - MAX_PAO 3000 - PARAMETERIZATION ROTINV - REGULARIZATION 1.0E-5 - - PRECONDITION YES - LINPOT_PRECONDITION_DELTA 0.01 - + EPS_PAO 1.0E-6 LINPOT_INITGUESS_DELTA 0.1 + LINPOT_PRECONDITION_DELTA 0.01 LINPOT_REGULARIZATION_DELTA 1E-6 LINPOT_REGULARIZATION_STRENGTH 1E-3 - + MAX_PAO 3000 + PARAMETERIZATION ROTINV + PRECONDITION YES + PREOPT_DM_FILE H2O_ref_LS_DM_SPIN_1_RESTART.dm + REGULARIZATION 1.0E-5 &LINE_SEARCH METHOD ADAPT &END LINE_SEARCH @@ -40,7 +35,14 @@ &END RESTART &END PRINT &END PAO - &END + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + LS_SCF + &END QS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -56,29 +58,25 @@ H 1.8450021896 4.5850871565 4.5850871241 H 2.2373131663 3.5277354616 3.5277353471 &END COORD - &KIND H + &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 4 + POTENTIAL GTH-PBE &PAO_POTENTIAL MAXL 4 &END PAO_POTENTIAL &END KIND &KIND O BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 4 + POTENTIAL GTH-PBE &PAO_POTENTIAL MAXL 4 &END PAO_POTENTIAL &END KIND &TOPOLOGY - &CENTER_COORDINATES - &END - &END + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_pao_rotinv - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-pao-2/H2O_pao_rotinv_hybrid.inp b/tests/QS/regtest-pao-2/H2O_pao_rotinv_hybrid.inp index 889674aaff..ba9bca01c8 100644 --- a/tests/QS/regtest-pao-2/H2O_pao_rotinv_hybrid.inp +++ b/tests/QS/regtest-pao-2/H2O_pao_rotinv_hybrid.inp @@ -1,37 +1,32 @@ +&GLOBAL + PROJECT H2O_pao_rotinv_hybrid + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &QS - LS_SCF - &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - EPS_FILTER 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF + EPS_FILTER 1.0E-8 + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 1 + MAX_SCF 25 PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 1 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE &PAO - PREOPT_DM_FILE H2O_ref_LS_DM_SPIN_1_RESTART.dm - EPS_PAO 1.0E-6 - MAX_PAO 3000 - PARAMETERIZATION ROTINV - REGULARIZATION 1.0E-5 - - PRECONDITION YES - LINPOT_PRECONDITION_DELTA 0.01 - + EPS_PAO 1.0E-6 LINPOT_INITGUESS_DELTA 0.1 + LINPOT_PRECONDITION_DELTA 0.01 LINPOT_REGULARIZATION_DELTA 1E-6 LINPOT_REGULARIZATION_STRENGTH 1E-3 - + MAX_PAO 3000 + PARAMETERIZATION ROTINV + PRECONDITION YES + PREOPT_DM_FILE H2O_ref_LS_DM_SPIN_1_RESTART.dm + REGULARIZATION 1.0E-5 &LINE_SEARCH METHOD ADAPT &END LINE_SEARCH @@ -40,7 +35,14 @@ &END RESTART &END PRINT &END PAO - &END + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + LS_SCF + &END QS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -56,10 +58,10 @@ H 1.8450021896 4.5850871565 4.5850871241 H 2.2373131663 3.5277354616 3.5277353471 &END COORD - &KIND H + &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 4 + POTENTIAL GTH-PBE &PAO_POTENTIAL MAXL 4 &END PAO_POTENTIAL @@ -73,12 +75,8 @@ &END PAO_POTENTIAL &END KIND &TOPOLOGY - &CENTER_COORDINATES - &END - &END + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_pao_rotinv_hybrid - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-pao-2/H2O_pao_rotinv_restart.inp b/tests/QS/regtest-pao-2/H2O_pao_rotinv_restart.inp index c0a8b35872..953d3a16b6 100644 --- a/tests/QS/regtest-pao-2/H2O_pao_rotinv_restart.inp +++ b/tests/QS/regtest-pao-2/H2O_pao_rotinv_restart.inp @@ -1,32 +1,37 @@ +&GLOBAL + PROJECT H2O_pao_rotinv_restart + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &QS - LS_SCF - &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - EPS_FILTER 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF + EPS_FILTER 1.0E-8 + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 1 + MAX_SCF 25 PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 1 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE &PAO - RESTART_FILE H2O_pao_rotinv-1_0.pao - MAX_PAO 0 + MAX_PAO 0 PARAMETERIZATION ROTINV + RESTART_FILE H2O_pao_rotinv-1_0.pao &LINE_SEARCH METHOD ADAPT &END LINE_SEARCH &END PAO - &END + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + LS_SCF + &END QS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -45,27 +50,23 @@ &END COORD &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 4 + POTENTIAL GTH-PBE &PAO_POTENTIAL MAXL 4 &END PAO_POTENTIAL &END KIND &KIND O BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 4 + POTENTIAL GTH-PBE &PAO_POTENTIAL MAXL 4 &END PAO_POTENTIAL &END KIND &TOPOLOGY - &CENTER_COORDINATES - &END - &END + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_pao_rotinv_restart - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-pao-2/H2O_ref.inp b/tests/QS/regtest-pao-2/H2O_ref.inp index 89bdc656a4..759a18c91b 100644 --- a/tests/QS/regtest-pao-2/H2O_ref.inp +++ b/tests/QS/regtest-pao-2/H2O_ref.inp @@ -1,24 +1,29 @@ +&GLOBAL + PROJECT H2O_ref + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-8 + EPS_SCF 1.0E-8 + MAX_SCF 25 + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES OFF + RESTART_WRITE ON + S_PRECONDITIONER NONE + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON &QS LS_SCF &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON - &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - EPS_FILTER 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF - PURIFICATION_METHOD TRS4 - RESTART_WRITE ON - &END &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -43,12 +48,8 @@ POTENTIAL GTH-PBE &END KIND &TOPOLOGY - &CENTER_COORDINATES - &END - &END + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_ref - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-pao-2/H2O_ref2.inp b/tests/QS/regtest-pao-2/H2O_ref2.inp index 61cac73a8e..bc78f1e355 100644 --- a/tests/QS/regtest-pao-2/H2O_ref2.inp +++ b/tests/QS/regtest-pao-2/H2O_ref2.inp @@ -1,24 +1,29 @@ +&GLOBAL + PROJECT H2O_ref2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-8 + EPS_SCF 1.0E-8 + MAX_SCF 25 + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES OFF + RESTART_WRITE ON + S_PRECONDITIONER NONE + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON &QS LS_SCF &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON - &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - EPS_FILTER 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF - PURIFICATION_METHOD TRS4 - RESTART_WRITE ON - &END &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -44,12 +49,8 @@ POTENTIAL GTH-PBE &END KIND &TOPOLOGY - &CENTER_COORDINATES - &END - &END + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_ref2 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-pao-3/He_pao_initguess_equi.inp b/tests/QS/regtest-pao-3/He_pao_initguess_equi.inp index a63051e484..40a8298d44 100644 --- a/tests/QS/regtest-pao-3/He_pao_initguess_equi.inp +++ b/tests/QS/regtest-pao-3/He_pao_initguess_equi.inp @@ -1,28 +1,33 @@ +&GLOBAL + PROJECT He_pao_initguess_equi + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-8 + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 1 + MAX_SCF 25 + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE + &PAO + MAX_PAO 0 + PARAMETERIZATION EQUIVARIANT + &END PAO + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON &QS LS_SCF &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON - &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - EPS_FILTER 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF - PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 1 - &PAO - MAX_PAO 0 - PARAMETERIZATION EQUIVARIANT - &END PAO - &END &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -38,16 +43,12 @@ &END COORD &KIND He BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 1 + POTENTIAL GTH-PBE &END KIND &TOPOLOGY - &CENTER_COORDINATES - &END - &END + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT He_pao_initguess_equi - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-pao-3/He_pao_initguess_exp.inp b/tests/QS/regtest-pao-3/He_pao_initguess_exp.inp index 6fb48e2aae..bd53e71230 100644 --- a/tests/QS/regtest-pao-3/He_pao_initguess_exp.inp +++ b/tests/QS/regtest-pao-3/He_pao_initguess_exp.inp @@ -1,28 +1,33 @@ +&GLOBAL + PROJECT He_pao_initguess_exp + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-8 + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 1 + MAX_SCF 25 + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE + &PAO + MAX_PAO 0 + PARAMETERIZATION EXP + &END PAO + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON &QS LS_SCF &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON - &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - EPS_FILTER 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF - PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 1 - &PAO - MAX_PAO 0 - PARAMETERIZATION EXP - &END PAO - &END &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -38,16 +43,12 @@ &END COORD &KIND He BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 1 + POTENTIAL GTH-PBE &END KIND &TOPOLOGY - &CENTER_COORDINATES - &END - &END + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT He_pao_initguess_exp - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-pao-3/He_pao_initguess_fock.inp b/tests/QS/regtest-pao-3/He_pao_initguess_fock.inp index f1633e13c7..60e256557a 100644 --- a/tests/QS/regtest-pao-3/He_pao_initguess_fock.inp +++ b/tests/QS/regtest-pao-3/He_pao_initguess_fock.inp @@ -1,28 +1,33 @@ +&GLOBAL + PROJECT He_pao_initguess_fock + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-8 + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 1 + MAX_SCF 25 + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE + &PAO + MAX_PAO 0 + PARAMETERIZATION FOCK + &END PAO + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON &QS LS_SCF &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON - &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - EPS_FILTER 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF - PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 1 - &PAO - MAX_PAO 0 - PARAMETERIZATION FOCK - &END PAO - &END &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -38,16 +43,12 @@ &END COORD &KIND He BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 1 + POTENTIAL GTH-PBE &END KIND &TOPOLOGY - &CENTER_COORDINATES - &END - &END + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT He_pao_initguess_fock - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-pao-3/He_pao_initguess_gth.inp b/tests/QS/regtest-pao-3/He_pao_initguess_gth.inp index 36ef60b076..cc80c6bc3f 100644 --- a/tests/QS/regtest-pao-3/He_pao_initguess_gth.inp +++ b/tests/QS/regtest-pao-3/He_pao_initguess_gth.inp @@ -1,28 +1,33 @@ +&GLOBAL + PROJECT He_pao_initguess_rotinv + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-8 + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 1 + MAX_SCF 25 + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE + &PAO + MAX_PAO 0 + PARAMETERIZATION GTH + &END PAO + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON &QS LS_SCF &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON - &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - EPS_FILTER 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF - PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 1 - &PAO - MAX_PAO 0 - PARAMETERIZATION GTH - &END PAO - &END &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -38,18 +43,14 @@ &END COORD &KIND He BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 1 + POTENTIAL GTH-PBE &PAO_POTENTIAL &END PAO_POTENTIAL &END KIND &TOPOLOGY - &CENTER_COORDINATES - &END - &END + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT He_pao_initguess_rotinv - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-pao-3/He_pao_initguess_rotinv.inp b/tests/QS/regtest-pao-3/He_pao_initguess_rotinv.inp index 6d09c5ef26..9dd0e5e960 100644 --- a/tests/QS/regtest-pao-3/He_pao_initguess_rotinv.inp +++ b/tests/QS/regtest-pao-3/He_pao_initguess_rotinv.inp @@ -1,28 +1,33 @@ +&GLOBAL + PROJECT He_pao_initguess_rotinv + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-8 + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 1 + MAX_SCF 25 + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE + &PAO + MAX_PAO 0 + PARAMETERIZATION ROTINV + &END PAO + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON &QS LS_SCF &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON - &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - EPS_FILTER 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF - PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 1 - &PAO - MAX_PAO 0 - PARAMETERIZATION ROTINV - &END PAO - &END &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -38,16 +43,12 @@ &END COORD &KIND He BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 1 + POTENTIAL GTH-PBE &END KIND &TOPOLOGY - &CENTER_COORDINATES - &END - &END + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT He_pao_initguess_rotinv - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-pao-3/He_ref.inp b/tests/QS/regtest-pao-3/He_ref.inp index a350a1e95a..d0b29fbe97 100644 --- a/tests/QS/regtest-pao-3/He_ref.inp +++ b/tests/QS/regtest-pao-3/He_ref.inp @@ -1,24 +1,29 @@ +&GLOBAL + PROJECT He_ref + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-8 + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 1 + MAX_SCF 25 + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON &QS LS_SCF &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON - &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - EPS_FILTER 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF - PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 1 - &END &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -37,12 +42,8 @@ POTENTIAL GTH-PBE &END KIND &TOPOLOGY - &CENTER_COORDINATES - &END - &END + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT He_ref - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-pao-4/H2_GP_overlap_checkforces.inp b/tests/QS/regtest-pao-4/H2_GP_overlap_checkforces.inp index 2808e0e4f2..4b6a4b5021 100644 --- a/tests/QS/regtest-pao-4/H2_GP_overlap_checkforces.inp +++ b/tests/QS/regtest-pao-4/H2_GP_overlap_checkforces.inp @@ -1,38 +1,49 @@ +&GLOBAL + PROJECT H2_GP_overlap_checkforces + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES YES + MAX_RELATIVE_ERROR 1.0 + STOP_ON_MISMATCH YES +&END DEBUG + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &QS - LS_SCF - &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 1 + MAX_SCF 25 PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 1 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE &PAO MAX_PAO 0 PARAMETERIZATION ROTINV &MACHINE_LEARNING - METHOD GAUSSIAN_PROCESS DESCRIPTOR OVERLAP + GP_NOISE_VAR 0.01 + GP_SCALE 1.0 + METHOD GAUSSIAN_PROCESS + TOLERANCE 1E+10 !disable check &TRAINING_SET H2_dist_0.7_pao-1_0.pao H2_dist_1.2_pao-1_0.pao &END TRAINING_SET - GP_SCALE 1.0 - GP_NOISE_VAR 0.01 - TOLERANCE 1E+10 !disable check &END MACHINE_LEARNING &END PAO - &END + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + LS_SCF + &END QS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -47,34 +58,25 @@ H 0.9 0.0 0.0 H 0.0 0.0 0.0 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 1 + POTENTIAL GTH-PBE + &PAO_DESCRIPTOR + BETA 1.0 + WEIGHT +1.0 + &END PAO_DESCRIPTOR + &PAO_DESCRIPTOR + BETA 0.8 + WEIGHT -1.5 + &END PAO_DESCRIPTOR &PAO_POTENTIAL MAXL 0 &END PAO_POTENTIAL - &PAO_DESCRIPTOR - WEIGHT +1.0 - BETA 1.0 - &END PAO_DESCRIPTOR - &PAO_DESCRIPTOR - WEIGHT -1.5 - BETA 0.8 - &END PAO_DESCRIPTOR &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&DEBUG - DEBUG_FORCES YES - STOP_ON_MISMATCH YES - MAX_RELATIVE_ERROR 1.0 -&END DEBUG -&GLOBAL - PROJECT H2_GP_overlap_checkforces - RUN_TYPE DEBUG -&END GLOBAL diff --git a/tests/QS/regtest-pao-4/H2_GP_pot_checkforces.inp b/tests/QS/regtest-pao-4/H2_GP_pot_checkforces.inp index 90a938677b..22d3a1c13e 100644 --- a/tests/QS/regtest-pao-4/H2_GP_pot_checkforces.inp +++ b/tests/QS/regtest-pao-4/H2_GP_pot_checkforces.inp @@ -1,38 +1,48 @@ +&GLOBAL + PROJECT H2_GP_pot_checkforces + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES YES + STOP_ON_MISMATCH YES +&END DEBUG + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &QS - LS_SCF - &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 1 + MAX_SCF 25 PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 1 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE &PAO MAX_PAO 0 PARAMETERIZATION ROTINV &MACHINE_LEARNING - METHOD GAUSSIAN_PROCESS DESCRIPTOR POTENTIAL + GP_NOISE_VAR 0.01 + GP_SCALE 0.1 + METHOD GAUSSIAN_PROCESS + TOLERANCE 1E+10 !disable check &TRAINING_SET H2_dist_0.7_pao-1_0.pao H2_dist_1.2_pao-1_0.pao &END TRAINING_SET - GP_SCALE 0.1 - GP_NOISE_VAR 0.01 - TOLERANCE 1E+10 !disable check &END MACHINE_LEARNING &END PAO - &END + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + LS_SCF + &END QS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -47,33 +57,25 @@ H 0.9 0.0 0.0 H 0.0 0.0 0.0 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 1 + POTENTIAL GTH-PBE + &PAO_DESCRIPTOR + BETA 1.0 + WEIGHT +1.0 + &END PAO_DESCRIPTOR + &PAO_DESCRIPTOR + BETA 0.8 + WEIGHT -1.5 + &END PAO_DESCRIPTOR &PAO_POTENTIAL MAXL 0 &END PAO_POTENTIAL - &PAO_DESCRIPTOR - WEIGHT +1.0 - BETA 1.0 - &END PAO_DESCRIPTOR - &PAO_DESCRIPTOR - WEIGHT -1.5 - BETA 0.8 - &END PAO_DESCRIPTOR &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&DEBUG - DEBUG_FORCES YES - STOP_ON_MISMATCH YES -&END DEBUG -&GLOBAL - PROJECT H2_GP_pot_checkforces - RUN_TYPE DEBUG -&END GLOBAL diff --git a/tests/QS/regtest-pao-4/H2_GP_r12_checkforces.inp b/tests/QS/regtest-pao-4/H2_GP_r12_checkforces.inp index b7871cf197..53adf1957c 100644 --- a/tests/QS/regtest-pao-4/H2_GP_r12_checkforces.inp +++ b/tests/QS/regtest-pao-4/H2_GP_r12_checkforces.inp @@ -1,38 +1,48 @@ +&GLOBAL + PROJECT H2_GP_r12_checkforces + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES YES + STOP_ON_MISMATCH YES +&END DEBUG + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &QS - LS_SCF - &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 1 + MAX_SCF 25 PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 1 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE &PAO MAX_PAO 0 PARAMETERIZATION ROTINV &MACHINE_LEARNING - METHOD GAUSSIAN_PROCESS DESCRIPTOR R12 + GP_NOISE_VAR 0.01 + GP_SCALE 0.5 + METHOD GAUSSIAN_PROCESS + TOLERANCE 1E+10 !disable check &TRAINING_SET H2_dist_0.7_pao-1_0.pao H2_dist_1.2_pao-1_0.pao &END TRAINING_SET - GP_SCALE 0.5 - GP_NOISE_VAR 0.01 - TOLERANCE 1E+10 !disable check &END MACHINE_LEARNING &END PAO - &END + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + LS_SCF + &END QS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -47,25 +57,17 @@ H 0.9 0.0 0.0 H 0.0 0.0 0.0 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 1 + POTENTIAL GTH-PBE &PAO_POTENTIAL MAXL 0 &END PAO_POTENTIAL &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&DEBUG - DEBUG_FORCES YES - STOP_ON_MISMATCH YES -&END DEBUG -&GLOBAL - PROJECT H2_GP_r12_checkforces - RUN_TYPE DEBUG -&END GLOBAL diff --git a/tests/QS/regtest-pao-4/H2_LAZY_checkforces.inp b/tests/QS/regtest-pao-4/H2_LAZY_checkforces.inp index 944b7df65f..b2ec676710 100644 --- a/tests/QS/regtest-pao-4/H2_LAZY_checkforces.inp +++ b/tests/QS/regtest-pao-4/H2_LAZY_checkforces.inp @@ -1,36 +1,46 @@ +&GLOBAL + PROJECT H2_LAZY_checkforces + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES YES + STOP_ON_MISMATCH YES +&END DEBUG + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &QS - LS_SCF - &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 1 + MAX_SCF 25 PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 1 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE &PAO MAX_PAO 0 PARAMETERIZATION ROTINV &MACHINE_LEARNING + DESCRIPTOR R12 METHOD LAZY PRIOR MEAN - DESCRIPTOR R12 &TRAINING_SET H2_dist_0.7_pao-1_0.pao H2_dist_1.2_pao-1_0.pao &END TRAINING_SET &END MACHINE_LEARNING &END PAO - &END + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + LS_SCF + &END QS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -45,25 +55,17 @@ H 0.9 0.0 0.0 H 0.0 0.0 0.0 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 1 + POTENTIAL GTH-PBE &PAO_POTENTIAL MAXL 0 &END PAO_POTENTIAL &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&DEBUG - DEBUG_FORCES YES - STOP_ON_MISMATCH YES -&END DEBUG -&GLOBAL - PROJECT H2_LAZY_checkforces - RUN_TYPE DEBUG -&END GLOBAL diff --git a/tests/QS/regtest-pao-4/H2_NN_r12_checkforces.inp b/tests/QS/regtest-pao-4/H2_NN_r12_checkforces.inp index 37bc026afe..292047ff89 100644 --- a/tests/QS/regtest-pao-4/H2_NN_r12_checkforces.inp +++ b/tests/QS/regtest-pao-4/H2_NN_r12_checkforces.inp @@ -1,35 +1,45 @@ +&GLOBAL + PROJECT H2_NN_r12_checkforces + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES YES + STOP_ON_MISMATCH YES +&END DEBUG + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &QS - LS_SCF - &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 1 + MAX_SCF 25 PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 1 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE &PAO MAX_PAO 0 PARAMETERIZATION ROTINV &MACHINE_LEARNING - METHOD NEURAL_NETWORK DESCRIPTOR R12 + METHOD NEURAL_NETWORK &TRAINING_SET H2_dist_0.7_pao-1_0.pao H2_dist_1.2_pao-1_0.pao &END TRAINING_SET &END MACHINE_LEARNING &END PAO - &END + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + LS_SCF + &END QS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -44,25 +54,17 @@ H 0.9 0.0 0.0 H 0.0 0.0 0.0 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 1 + POTENTIAL GTH-PBE &PAO_POTENTIAL MAXL 0 &END PAO_POTENTIAL &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&DEBUG - DEBUG_FORCES YES - STOP_ON_MISMATCH YES -&END DEBUG -&GLOBAL - PROJECT H2_NN_r12_checkforces - RUN_TYPE DEBUG -&END GLOBAL diff --git a/tests/QS/regtest-pao-4/H2_dist_0.7_pao.inp b/tests/QS/regtest-pao-4/H2_dist_0.7_pao.inp index d6435f0cd2..8e85ef8dcf 100644 --- a/tests/QS/regtest-pao-4/H2_dist_0.7_pao.inp +++ b/tests/QS/regtest-pao-4/H2_dist_0.7_pao.inp @@ -1,33 +1,31 @@ +&GLOBAL + PROJECT H2_dist_0.7_pao + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &QS - LS_SCF - &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 1 + MAX_SCF 25 PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 1 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE &PAO - MAX_PAO 500 EPS_PAO 1.0E-5 - MIXING 1.0 - PARAMETERIZATION ROTINV - REGULARIZATION 1.0E-3 - PRECONDITION Yes - LINPOT_PRECONDITION_DELTA 0.01 LINPOT_INITGUESS_DELTA 0.1 + LINPOT_PRECONDITION_DELTA 0.01 LINPOT_REGULARIZATION_DELTA 1E-6 LINPOT_REGULARIZATION_STRENGTH 1E-3 + MAX_PAO 500 + MIXING 1.0 + PARAMETERIZATION ROTINV + PRECONDITION Yes + REGULARIZATION 1.0E-3 &LINE_SEARCH METHOD ADAPT &END LINE_SEARCH @@ -36,7 +34,14 @@ &END RESTART &END PRINT &END PAO - &END + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + LS_SCF + &END QS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -51,21 +56,17 @@ H 0.7 0.0 0.0 H 0.0 0.0 0.0 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 1 + POTENTIAL GTH-PBE &PAO_POTENTIAL MAXL 0 &END PAO_POTENTIAL &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2_dist_0.7_pao - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-pao-4/H2_dist_0.9_GP.inp b/tests/QS/regtest-pao-4/H2_dist_0.9_GP.inp index ef6be49290..f9cc847385 100644 --- a/tests/QS/regtest-pao-4/H2_dist_0.9_GP.inp +++ b/tests/QS/regtest-pao-4/H2_dist_0.9_GP.inp @@ -1,35 +1,32 @@ +&GLOBAL + PROJECT H2_dist_0.9_GP +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &QS - LS_SCF - &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 1 + MAX_SCF 25 PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 1 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE &PAO MAX_PAO 0 PARAMETERIZATION ROTINV &MACHINE_LEARNING - METHOD GAUSSIAN_PROCESS DESCRIPTOR R12 + GP_NOISE_VAR 0.1 + GP_SCALE 5.0 + METHOD GAUSSIAN_PROCESS + TOLERANCE 0.01 &TRAINING_SET H2_dist_0.7_pao-1_0.pao H2_dist_1.2_pao-1_0.pao &END TRAINING_SET - GP_SCALE 5.0 - GP_NOISE_VAR 0.1 - TOLERANCE 0.01 &END MACHINE_LEARNING &PRINT &ML_TRAINING_DATA @@ -38,7 +35,14 @@ &END ML_VARIANCE &END PRINT &END PAO - &END + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + LS_SCF + &END QS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -53,20 +57,17 @@ H 0.9 0.0 0.0 H 0.0 0.0 0.0 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 1 + POTENTIAL GTH-PBE &PAO_POTENTIAL MAXL 0 &END PAO_POTENTIAL &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2_dist_0.9_GP -&END GLOBAL diff --git a/tests/QS/regtest-pao-4/H2_dist_0.9_LAZY.inp b/tests/QS/regtest-pao-4/H2_dist_0.9_LAZY.inp index 5e0a537ae8..68c516dba4 100644 --- a/tests/QS/regtest-pao-4/H2_dist_0.9_LAZY.inp +++ b/tests/QS/regtest-pao-4/H2_dist_0.9_LAZY.inp @@ -1,22 +1,19 @@ +&GLOBAL + PROJECT H2_dist_0.9_LAZY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &QS - LS_SCF - &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 1 + MAX_SCF 25 PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 1 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE &PAO MAX_PAO 0 PARAMETERIZATION ROTINV @@ -29,7 +26,14 @@ &END TRAINING_SET &END MACHINE_LEARNING &END PAO - &END + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + LS_SCF + &END QS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -44,28 +48,25 @@ H 0.9 0.0 0.0 H 0.0 0.0 0.0 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 1 + POTENTIAL GTH-PBE + &PAO_DESCRIPTOR + BETA 1.0 + WEIGHT +1.0 + &END PAO_DESCRIPTOR + &PAO_DESCRIPTOR + BETA 0.8 + WEIGHT -1.0 + &END PAO_DESCRIPTOR &PAO_POTENTIAL MAXL 0 &END PAO_POTENTIAL - &PAO_DESCRIPTOR - WEIGHT +1.0 - BETA 1.0 - &END PAO_DESCRIPTOR - &PAO_DESCRIPTOR - WEIGHT -1.0 - BETA 0.8 - &END PAO_DESCRIPTOR &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2_dist_0.9_LAZY -&END GLOBAL diff --git a/tests/QS/regtest-pao-4/H2_dist_0.9_NN.inp b/tests/QS/regtest-pao-4/H2_dist_0.9_NN.inp index 87f68732da..469d681693 100644 --- a/tests/QS/regtest-pao-4/H2_dist_0.9_NN.inp +++ b/tests/QS/regtest-pao-4/H2_dist_0.9_NN.inp @@ -1,35 +1,39 @@ +&GLOBAL + PROJECT H2_dist_0.9_NN +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &QS - LS_SCF - &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 1 + MAX_SCF 25 PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 1 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE &PAO MAX_PAO 0 PARAMETERIZATION ROTINV &MACHINE_LEARNING - METHOD NEURAL_NETWORK DESCRIPTOR POTENTIAL + METHOD NEURAL_NETWORK &TRAINING_SET H2_dist_0.7_pao-1_0.pao H2_dist_1.2_pao-1_0.pao &END TRAINING_SET &END MACHINE_LEARNING &END PAO - &END + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + LS_SCF + &END QS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -44,24 +48,21 @@ H 0.9 0.0 0.0 H 0.0 0.0 0.0 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 1 + POTENTIAL GTH-PBE + &PAO_DESCRIPTOR + BETA 0.1 + WEIGHT 1.0 + &END PAO_DESCRIPTOR &PAO_POTENTIAL MAXL 0 &END PAO_POTENTIAL - &PAO_DESCRIPTOR - WEIGHT 1.0 - BETA 0.1 - &END PAO_DESCRIPTOR &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2_dist_0.9_NN -&END GLOBAL diff --git a/tests/QS/regtest-pao-4/H2_dist_0.9_pao.inp b/tests/QS/regtest-pao-4/H2_dist_0.9_pao.inp index 80c2ead4ce..1f82c05f9d 100644 --- a/tests/QS/regtest-pao-4/H2_dist_0.9_pao.inp +++ b/tests/QS/regtest-pao-4/H2_dist_0.9_pao.inp @@ -1,33 +1,31 @@ +&GLOBAL + PROJECT H2_dist_0.9_pao + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &QS - LS_SCF - &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 1 + MAX_SCF 25 PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 1 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE &PAO - MAX_PAO 500 EPS_PAO 1.0E-5 - MIXING 1.0 - PARAMETERIZATION ROTINV - REGULARIZATION 1.0E-3 - PRECONDITION YES - LINPOT_PRECONDITION_DELTA 0.01 LINPOT_INITGUESS_DELTA 0.1 + LINPOT_PRECONDITION_DELTA 0.01 LINPOT_REGULARIZATION_DELTA 1E-6 LINPOT_REGULARIZATION_STRENGTH 1E-3 + MAX_PAO 500 + MIXING 1.0 + PARAMETERIZATION ROTINV + PRECONDITION YES + REGULARIZATION 1.0E-3 &LINE_SEARCH METHOD ADAPT &END LINE_SEARCH @@ -36,7 +34,14 @@ &END RESTART &END PRINT &END PAO - &END + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + LS_SCF + &END QS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -51,21 +56,17 @@ H 0.9 0.0 0.0 H 0.0 0.0 0.0 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 1 + POTENTIAL GTH-PBE &PAO_POTENTIAL MAXL 0 &END PAO_POTENTIAL &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2_dist_0.9_pao - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-pao-4/H2_dist_1.2_pao.inp b/tests/QS/regtest-pao-4/H2_dist_1.2_pao.inp index 73ded18a31..24e456ca48 100644 --- a/tests/QS/regtest-pao-4/H2_dist_1.2_pao.inp +++ b/tests/QS/regtest-pao-4/H2_dist_1.2_pao.inp @@ -1,33 +1,31 @@ +&GLOBAL + PROJECT H2_dist_1.2_pao + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &QS - LS_SCF - &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON &LS_SCF - MAX_SCF 25 - EPS_SCF 1.0E-8 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF + EPS_SCF 1.0E-8 + EXTRAPOLATION_ORDER 1 + MAX_SCF 25 PURIFICATION_METHOD TRS4 - EXTRAPOLATION_ORDER 1 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE &PAO - MAX_PAO 500 EPS_PAO 1.0E-5 - MIXING 1.0 - PARAMETERIZATION ROTINV - REGULARIZATION 1.0E-3 - PRECONDITION YES - LINPOT_PRECONDITION_DELTA 0.01 LINPOT_INITGUESS_DELTA 0.1 + LINPOT_PRECONDITION_DELTA 0.01 LINPOT_REGULARIZATION_DELTA 1E-6 LINPOT_REGULARIZATION_STRENGTH 1E-3 + MAX_PAO 500 + MIXING 1.0 + PARAMETERIZATION ROTINV + PRECONDITION YES + REGULARIZATION 1.0E-3 &LINE_SEARCH METHOD ADAPT &END LINE_SEARCH @@ -36,7 +34,14 @@ &END RESTART &END PRINT &END PAO - &END + &END LS_SCF + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + LS_SCF + &END QS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL @@ -51,21 +56,17 @@ H 1.2 0.0 0.0 H 0.0 0.0 0.0 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE PAO_BASIS_SIZE 1 + POTENTIAL GTH-PBE &PAO_POTENTIAL MAXL 0 &END PAO_POTENTIAL &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2_dist_1.2_pao - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-pexsi/rho_mixing_pexsi.inp b/tests/QS/regtest-pexsi/rho_mixing_pexsi.inp index 6376a374ed..460551d1b1 100644 --- a/tests/QS/regtest-pexsi/rho_mixing_pexsi.inp +++ b/tests/QS/regtest-pexsi/rho_mixing_pexsi.inp @@ -1,97 +1,97 @@ @SET NREP 1 @SET DO_PEXSI .TRUE. - &GLOBAL - PROJECT C_8 PRINT_LEVEL MEDIUM + PROJECT C_8 RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD QS &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - NGRIDS 4 - CUTOFF 200 - &END MGRID - &QS - METHOD GPW - EPS_PGF_ORB 1.0E-9 - LS_SCF ${DO_PEXSI} - &END QS &LS_SCF - MAX_SCF 50 - EPS_SCF 1.0e-8 EPS_FILTER 1.0E-9 + EPS_SCF 1.0e-8 + MAX_SCF 50 MIXING_FRACTION 0.4 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF PERFORM_MU_SCAN OFF PURIFICATION_METHOD PEXSI + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE + &PEXSI + MAX_PEXSI_ITER 5 + MIN_RANKS_PER_POLE 0 + NP_SYMB_FACT 1 + NUM_ELECTRON_PEXSI_TOLERANCE 0.0001 + NUM_POLE 50 + TEMPERATURE [K] 5000. + VERBOSITY BASIC + &END PEXSI &RHO_MIXING - METHOD BROYDEN_MIXING ALPHA 0.4 + METHOD BROYDEN_MIXING NBUFFER 8 !NSKIP 2 !N_SIMPLE_MIX 4 &END RHO_MIXING - &PEXSI - NUM_POLE 50 - MAX_PEXSI_ITER 5 - TEMPERATURE [K] 5000. - NUM_ELECTRON_PEXSI_TOLERANCE 0.0001 - VERBOSITY BASIC - MIN_RANKS_PER_POLE 0 - NP_SYMB_FACT 1 - &END PEXSI &END LS_SCF + &MGRID + CUTOFF 200 + NGRIDS 4 + &END MGRID + &PRINT + &MO + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 100 + &END EACH + &END MO + &END PRINT + &QS + EPS_PGF_ORB 1.0E-9 + LS_SCF ${DO_PEXSI} + METHOD GPW + &END QS &SCF - EPS_DIIS 0.1 - MAX_DIIS 4 - SCF_GUESS ATOMIC ADDED_MOS 100 - MAX_SCF 50 - EPS_SCF 1.0e-7 - &SMEAR - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE [K] 5000. - &END + EPS_DIIS 0.1 + EPS_SCF 1.0e-7 + MAX_DIIS 4 + MAX_SCF 50 + SCF_GUESS ATOMIC &MIXING - METHOD BROYDEN_MIXING ALPHA 0.4 + METHOD BROYDEN_MIXING NBUFFER 8 !NSKIP 2 !N_SIMPLE_MIX 4 - &END + &END MIXING + &SMEAR + ELECTRONIC_TEMPERATURE [K] 5000. + METHOD FERMI_DIRAC + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 100 - &END - EIGENVALUES - OCCUPATION_NUMBERS - &END - &END &END DFT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 - MULTIPLE_UNIT_CELL ${NREP} ${NREP} 1 + ABC 5.42858871335 5.42858871335 5.42858871335 + MULTIPLE_UNIT_CELL ${NREP} ${NREP} 1 &END CELL - &KIND C - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END + &KIND C + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/C_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/C_8.xyz MULTIPLE_UNIT_CELL ${NREP} ${NREP} 1 &END TOPOLOGY &END SUBSYS diff --git a/tests/QS/regtest-pexsi/test_entropic_pexsi.inp b/tests/QS/regtest-pexsi/test_entropic_pexsi.inp index 51ea5badf7..d479cf40df 100644 --- a/tests/QS/regtest-pexsi/test_entropic_pexsi.inp +++ b/tests/QS/regtest-pexsi/test_entropic_pexsi.inp @@ -1,84 +1,85 @@ &GLOBAL - PROJECT test_entropic_pexsi PRINT_LEVEL MEDIUM + PROJECT test_entropic_pexsi RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD QS &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - NGRIDS 4 - CUTOFF 200 - &END MGRID - &QS - LS_SCF - EPS_DEFAULT 1.0e-8 - &END QS &LS_SCF - MAX_SCF 10 - EPS_SCF 1.0e-5 EPS_FILTER 1.0E-8 + EPS_SCF 1.0e-5 + MAX_SCF 10 MIXING_FRACTION 0.2 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF PERFORM_MU_SCAN OFF PURIFICATION_METHOD PEXSI + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE &PEXSI - NUM_POLE 60 - MAX_PEXSI_ITER 100 - MU_MIN_0 0.1 - MU_MAX_0 0.3 - MU_INERTIA_EXPANSION 0.1 - TEMPERATURE [K] 5000. - MU_PEXSI_SAFE_GUARD 0.01 - NUM_ELECTRON_PEXSI_TOLERANCE 0.0001 - MU_INERTIA_TOLERANCE 0.01 - VERBOSITY BASIC - MIN_RANKS_PER_POLE 4 - NP_SYMB_FACT 1 - IS_INERTIA_COUNT .FALSE. + IS_INERTIA_COUNT .FALSE. + MAX_PEXSI_ITER 100 + MIN_RANKS_PER_POLE 4 + MU_INERTIA_EXPANSION 0.1 + MU_INERTIA_TOLERANCE 0.01 + MU_MAX_0 0.3 + MU_MIN_0 0.1 + MU_PEXSI_SAFE_GUARD 0.01 + NP_SYMB_FACT 1 + NUM_ELECTRON_PEXSI_TOLERANCE 0.0001 + NUM_POLE 60 + TEMPERATURE [K] 5000. + VERBOSITY BASIC &END PEXSI &END LS_SCF + &MGRID + CUTOFF 200 + NGRIDS 4 + &END MGRID + &PRINT + &MO + EIGENVALUES + OCCUPATION_NUMBERS + &EACH + QS_SCF 100 + &END EACH + &END MO + &END PRINT + &QS + EPS_DEFAULT 1.0e-8 + LS_SCF + &END QS &SCF - SCF_GUESS MOPAC - MAX_SCF 100 - EPS_SCF 1.0e-7 - EPS_DIIS 1.0e-7 - &MIXING - ALPHA 0.2 - &END ADDED_MOS 10000 10000 + EPS_DIIS 1.0e-7 + EPS_SCF 1.0e-7 + MAX_SCF 100 + SCF_GUESS MOPAC + &MIXING + ALPHA 0.2 + &END MIXING &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MO - &EACH - QS_SCF 100 - &END - EIGENVALUES - OCCUPATION_NUMBERS - &END - &END &END DFT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 5.42858871335 - MULTIPLE_UNIT_CELL 1 1 1 - &END CELL - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END - &TOPOLOGY + ABC 5.42858871335 5.42858871335 5.42858871335 MULTIPLE_UNIT_CELL 1 1 1 - COORD_FILE_NAME ../sample_xyz/SI_8.xyz - COORDINATE XYZ + &END CELL + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND + &TOPOLOGY CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/SI_8.xyz + MULTIPLE_UNIT_CELL 1 1 1 &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-pexsi/test_pexsi.inp b/tests/QS/regtest-pexsi/test_pexsi.inp index 7bf97c7611..40589f51dc 100644 --- a/tests/QS/regtest-pexsi/test_pexsi.inp +++ b/tests/QS/regtest-pexsi/test_pexsi.inp @@ -4,67 +4,64 @@ &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS - &POISSON - &END + &LS_SCF + EPS_FILTER 1.0E-10 + EPS_SCF 1.0E-10 + MATRIX_CLUSTER_TYPE ATOMIC + MAX_SCF 3 + MIXING_FRACTION 0.45 + PERFORM_MU_SCAN OFF + PURIFICATION_METHOD PEXSI + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE + &PEXSI + IS_INERTIA_COUNT .FALSE. + MAX_PEXSI_ITER 3 + MIN_RANKS_PER_POLE 4 + MU_INERTIA_EXPANSION 0.1 + MU_INERTIA_TOLERANCE 0.01 + MU_MAX_0 0.5 + MU_MIN_0 -0.5 + MU_PEXSI_SAFE_GUARD 0.01 + NP_SYMB_FACT 1 + NUM_ELECTRON_PEXSI_TOLERANCE 0.01 + NUM_POLE 60 + TEMPERATURE 300 + VERBOSITY BASIC + &END PEXSI + &END LS_SCF &MGRID CUTOFF 200 &END MGRID + &POISSON + &END POISSON &QS EPS_DEFAULT 1.0E-10 LS_SCF &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 3 - EPS_FILTER 1.0E-10 - EPS_SCF 1.0E-10 - MIXING_FRACTION 0.45 - S_PRECONDITIONER NONE - MATRIX_CLUSTER_TYPE ATOMIC - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - PURIFICATION_METHOD PEXSI - &PEXSI - NUM_POLE 60 - MAX_PEXSI_ITER 3 - MU_MIN_0 -0.5 - MU_MAX_0 0.5 - MU_INERTIA_EXPANSION 0.1 - TEMPERATURE 300 - MU_PEXSI_SAFE_GUARD 0.01 - NUM_ELECTRON_PEXSI_TOLERANCE 0.01 - MU_INERTIA_TOLERANCE 0.01 - VERBOSITY BASIC - MIN_RANKS_PER_POLE 4 - NP_SYMB_FACT 1 - IS_INERTIA_COUNT .FALSE. - &END PEXSI - &END &SCF + EPS_SCF 1.0E-7 + MAX_SCF 30 SCF_GUESS RESTART - MAX_SCF 30 - EPS_SCF 1.0E-7 &OUTER_SCF - MAX_SCF 30 - EPS_SCF 1.0E-7 - &END + EPS_SCF 1.0E-7 + MAX_SCF 30 + &END OUTER_SCF &PRINT &RESTART OFF - &END - &END - &END + &END RESTART + &END PRINT + &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 !ABC 5.0 5.0 5.0 @@ -72,24 +69,24 @@ &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O - O 1.251703 2.406261 7.769908 H2O - H 0.554129 2.982634 8.082024 H2O - H 1.771257 2.954779 7.182181 H2O - O 1.596302 6.920128 0.656695 H2O - H 2.112148 6.126321 0.798136 H2O - H 1.776389 7.463264 1.424030 H2O - O 2.957518 3.771868 1.877387 H2O - H 3.754249 3.824017 1.349436 H2O - H 3.010580 4.524142 2.466878 H2O - O 0.228972 5.884026 6.532308 H2O - H 0.939475 5.243834 6.571945 H2O - H 0.515723 6.520548 5.877445 H2O - O 9.023431 6.119654 0.092451 H2O - H 9.852960 6.490366 0.393593 H2O - H 8.556008 6.860063 -0.294256 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O + O 1.251703 2.406261 7.769908 H2O + H 0.554129 2.982634 8.082024 H2O + H 1.771257 2.954779 7.182181 H2O + O 1.596302 6.920128 0.656695 H2O + H 2.112148 6.126321 0.798136 H2O + H 1.776389 7.463264 1.424030 H2O + O 2.957518 3.771868 1.877387 H2O + H 3.754249 3.824017 1.349436 H2O + H 3.010580 4.524142 2.466878 H2O + O 0.228972 5.884026 6.532308 H2O + H 0.939475 5.243834 6.571945 H2O + H 0.515723 6.520548 5.877445 H2O + O 9.023431 6.119654 0.092451 H2O + H 9.852960 6.490366 0.393593 H2O + H 8.556008 6.860063 -0.294256 H2O &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -99,14 +96,18 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT PEXSI_TEST RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END + THRESHOLD 0.000001 + &END TIMINGS ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW &END GLOBAL diff --git a/tests/QS/regtest-pexsi/test_pexsi_md.inp b/tests/QS/regtest-pexsi/test_pexsi_md.inp index b37db18ead..39f92e6a89 100644 --- a/tests/QS/regtest-pexsi/test_pexsi_md.inp +++ b/tests/QS/regtest-pexsi/test_pexsi_md.inp @@ -4,6 +4,33 @@ &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 100 + MIXING_FRACTION 0.45 + PERFORM_MU_SCAN OFF + PURIFICATION_METHOD PEXSI + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE + &PEXSI + IS_INERTIA_COUNT .FALSE. + MAX_PEXSI_ITER 3 + MIN_RANKS_PER_POLE 4 + MU_INERTIA_EXPANSION 0.1 + MU_INERTIA_TOLERANCE 0.01 + MU_MAX_0 0.5 + MU_MIN_0 -0.5 + !GAP 0 + MU_PEXSI_SAFE_GUARD 0.01 + ! ORDERING 0 + NP_SYMB_FACT 1 + NUM_ELECTRON_PEXSI_TOLERANCE 0.01 + NUM_POLE 60 + TEMPERATURE [K] 5000 + VERBOSITY BASIC + &END PEXSI + &END LS_SCF &MGRID CUTOFF 400 &END MGRID @@ -11,51 +38,21 @@ EPS_DEFAULT 1.0E-7 LS_SCF &END QS - &LS_SCF - MAX_SCF 100 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-7 - MIXING_FRACTION 0.45 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - PURIFICATION_METHOD PEXSI - &PEXSI - NUM_POLE 60 - MAX_PEXSI_ITER 3 - MU_MIN_0 -0.5 - MU_MAX_0 0.5 - MU_INERTIA_EXPANSION 0.1 - TEMPERATURE [K] 5000 - !GAP 0 - MU_PEXSI_SAFE_GUARD 0.01 - NUM_ELECTRON_PEXSI_TOLERANCE 0.01 - MU_INERTIA_TOLERANCE 0.01 - VERBOSITY BASIC - MIN_RANKS_PER_POLE 4 -! ORDERING 0 - NP_SYMB_FACT 1 - IS_INERTIA_COUNT .FALSE. - &END PEXSI - &END &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 5.0 5.0 5.0 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -65,22 +62,27 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT PEXSI_TEST_H2O_MD RUN_TYPE MD - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END + THRESHOLD 0.000001 + &END TIMINGS ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW &END GLOBAL + &MOTION &MD - STEPS 3 - TIMESTEP [fs] 0.125 - TEMPERATURE 300 ENSEMBLE NVE - &END -&END + STEPS 3 + TEMPERATURE 300 + TIMESTEP [fs] 0.125 + &END MD +&END MOTION diff --git a/tests/QS/regtest-plus_u/H2O-rks-diag-lowdin.inp b/tests/QS/regtest-plus_u/H2O-rks-diag-lowdin.inp index 24aaf819d8..05d2fd3847 100644 --- a/tests/QS/regtest-plus_u/H2O-rks-diag-lowdin.inp +++ b/tests/QS/regtest-plus_u/H2O-rks-diag-lowdin.inp @@ -1,13 +1,13 @@ &GLOBAL - PROJECT H2O-rks-diag PRINT_LEVEL low + PROJECT H2O-rks-diag RUN_TYPE energy &END GLOBAL &MOTION &GEO_OPT + MAX_ITER 2 OPTIMIZER BFGS - MAX_ITER 2 &END GEO_OPT &END MOTION @@ -15,8 +15,8 @@ METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS PLUS_U_METHOD Lowdin + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID @@ -30,6 +30,7 @@ &SCF EPS_SCF 1.0E-5 MAX_SCF 30 + SCF_GUESS atomic &OT OFF MINIMIZER cg &END OT @@ -39,16 +40,15 @@ &END OUTER_SCF &PRINT &RESTART + ADD_LAST NUMERIC + BACKUP_COPIES 0 + FILENAME =RESTART-rks-diag-lowdin &EACH MD 1 QS_SCF 30 - &END - ADD_LAST NUMERIC - FILENAME =RESTART-rks-diag-lowdin - BACKUP_COPIES 0 + &END EACH &END RESTART &END PRINT - SCF_GUESS atomic &END SCF &XC &XC_FUNCTIONAL PBE diff --git a/tests/QS/regtest-plus_u/H2O-rks-diag-mulliken.inp b/tests/QS/regtest-plus_u/H2O-rks-diag-mulliken.inp index dfee5691a4..23a7adafa1 100644 --- a/tests/QS/regtest-plus_u/H2O-rks-diag-mulliken.inp +++ b/tests/QS/regtest-plus_u/H2O-rks-diag-mulliken.inp @@ -1,13 +1,13 @@ &GLOBAL - PROJECT H2O-rks-diag PRINT_LEVEL low + PROJECT H2O-rks-diag RUN_TYPE GEO_OPT &END GLOBAL &MOTION &GEO_OPT + MAX_ITER 2 OPTIMIZER BFGS - MAX_ITER 2 &END GEO_OPT &END MOTION @@ -15,8 +15,8 @@ METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS PLUS_U_METHOD mulliken + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID @@ -24,8 +24,8 @@ &DFT_CONTROL_PARAMETERS &END DFT_CONTROL_PARAMETERS &MO - EIGENVECTORS EIGENVALUES + EIGENVECTORS NDIGITS 8 &EACH QS_SCF 5 @@ -49,13 +49,13 @@ &END OUTER_SCF &PRINT &RESTART + ADD_LAST NUMERIC + BACKUP_COPIES 0 + FILENAME =RESTART-rks-diag-mulliken &EACH MD 1 QS_SCF 30 - &END - ADD_LAST NUMERIC - FILENAME =RESTART-rks-diag-mulliken - BACKUP_COPIES 0 + &END EACH &END RESTART &END PRINT &END SCF diff --git a/tests/QS/regtest-plus_u/H2O-rks-diag.inp b/tests/QS/regtest-plus_u/H2O-rks-diag.inp index fcd2056010..d7955c9e88 100644 --- a/tests/QS/regtest-plus_u/H2O-rks-diag.inp +++ b/tests/QS/regtest-plus_u/H2O-rks-diag.inp @@ -1,13 +1,13 @@ &GLOBAL - PROJECT H2O-rks-diag PRINT_LEVEL low + PROJECT H2O-rks-diag RUN_TYPE GEO_OPT &END GLOBAL &MOTION &GEO_OPT + MAX_ITER 2 OPTIMIZER BFGS - MAX_ITER 2 &END GEO_OPT &END MOTION @@ -15,8 +15,8 @@ METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS PLUS_U_METHOD mulliken_charges + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID @@ -30,6 +30,7 @@ &SCF EPS_SCF 1.0E-5 MAX_SCF 30 + SCF_GUESS atomic &OT OFF MINIMIZER cg &END OT @@ -39,16 +40,15 @@ &END OUTER_SCF &PRINT &RESTART + ADD_LAST NUMERIC + BACKUP_COPIES 0 + FILENAME =RESTART-rks-diag &EACH MD 1 QS_SCF 30 - &END - ADD_LAST NUMERIC - FILENAME =RESTART-rks-diag - BACKUP_COPIES 0 + &END EACH &END RESTART &END PRINT - SCF_GUESS atomic &END SCF &XC &XC_FUNCTIONAL PBE diff --git a/tests/QS/regtest-plus_u/H2O-rks-otcg-lowdin.inp b/tests/QS/regtest-plus_u/H2O-rks-otcg-lowdin.inp index 19644ecc7e..d621557f7d 100644 --- a/tests/QS/regtest-plus_u/H2O-rks-otcg-lowdin.inp +++ b/tests/QS/regtest-plus_u/H2O-rks-otcg-lowdin.inp @@ -1,15 +1,14 @@ #CPQA DEPENDS H2O-rks-diag-lowdin.inp - &GLOBAL - PROJECT H2O-rks-otcg PRINT_LEVEL low + PROJECT H2O-rks-otcg RUN_TYPE energy &END GLOBAL &MOTION &GEO_OPT + MAX_ITER 2 OPTIMIZER BFGS - MAX_ITER 2 &END GEO_OPT &END MOTION @@ -17,9 +16,9 @@ METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS - RESTART_FILE_NAME RESTART-rks-diag-lowdin PLUS_U_METHOD Lowdin + POTENTIAL_FILE_NAME GTH_POTENTIALS + RESTART_FILE_NAME RESTART-rks-diag-lowdin &MGRID CUTOFF 200 &END MGRID @@ -35,6 +34,7 @@ &SCF EPS_SCF 1.0E-5 MAX_SCF 30 + SCF_GUESS restart &OT ON MINIMIZER cg &END OT @@ -44,16 +44,15 @@ &END OUTER_SCF &PRINT &RESTART + ADD_LAST NUMERIC + BACKUP_COPIES 0 + FILENAME =RESTART &EACH MD 1 QS_SCF 30 - &END - ADD_LAST NUMERIC - FILENAME =RESTART - BACKUP_COPIES 0 + &END EACH &END RESTART &END PRINT - SCF_GUESS restart &END SCF &XC &XC_FUNCTIONAL PBE diff --git a/tests/QS/regtest-plus_u/H2O-rks-otcg-mulliken.inp b/tests/QS/regtest-plus_u/H2O-rks-otcg-mulliken.inp index af8b46318a..66934e2b28 100644 --- a/tests/QS/regtest-plus_u/H2O-rks-otcg-mulliken.inp +++ b/tests/QS/regtest-plus_u/H2O-rks-otcg-mulliken.inp @@ -1,15 +1,14 @@ #CPQA DEPENDS H2O-rks-diag-mulliken.inp - &GLOBAL - PROJECT H2O-rks-otcg PRINT_LEVEL low + PROJECT H2O-rks-otcg RUN_TYPE GEO_OPT &END GLOBAL &MOTION &GEO_OPT + MAX_ITER 2 OPTIMIZER BFGS - MAX_ITER 2 &END GEO_OPT &END MOTION @@ -17,9 +16,9 @@ METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS - RESTART_FILE_NAME RESTART-rks-diag-mulliken PLUS_U_METHOD mulliken + POTENTIAL_FILE_NAME GTH_POTENTIALS + RESTART_FILE_NAME RESTART-rks-diag-mulliken &MGRID CUTOFF 200 &END MGRID @@ -27,8 +26,8 @@ &DFT_CONTROL_PARAMETERS &END DFT_CONTROL_PARAMETERS &MO - MO_RANGE 1 12 EIGENVALUES + MO_RANGE 1 12 &EACH QS_SCF 0 &END EACH @@ -42,6 +41,7 @@ &SCF EPS_SCF 1.0E-5 MAX_SCF 30 + SCF_GUESS restart &OT on MINIMIZER CG &END OT @@ -51,16 +51,15 @@ &END OUTER_SCF &PRINT &RESTART + ADD_LAST NUMERIC + BACKUP_COPIES 0 + FILENAME =RESTART &EACH MD 1 QS_SCF 30 - &END - ADD_LAST NUMERIC - FILENAME =RESTART - BACKUP_COPIES 0 + &END EACH &END RESTART &END PRINT - SCF_GUESS restart &END SCF &XC &XC_FUNCTIONAL PBE diff --git a/tests/QS/regtest-plus_u/H2O-rks-otcg.inp b/tests/QS/regtest-plus_u/H2O-rks-otcg.inp index 4e1ec1e317..d1619c879f 100644 --- a/tests/QS/regtest-plus_u/H2O-rks-otcg.inp +++ b/tests/QS/regtest-plus_u/H2O-rks-otcg.inp @@ -1,15 +1,14 @@ #CPQA DEPENDS H2O-rks-diag.inp - &GLOBAL - PROJECT H2O-rks-otcg PRINT_LEVEL low + PROJECT H2O-rks-otcg RUN_TYPE GEO_OPT &END GLOBAL &MOTION &GEO_OPT + MAX_ITER 2 OPTIMIZER BFGS - MAX_ITER 2 &END GEO_OPT &END MOTION @@ -17,9 +16,9 @@ METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS + PLUS_U_METHOD mulliken_charges POTENTIAL_FILE_NAME GTH_POTENTIALS RESTART_FILE_NAME RESTART-rks-diag - PLUS_U_METHOD mulliken_charges &MGRID CUTOFF 200 &END MGRID @@ -33,6 +32,7 @@ &SCF EPS_SCF 1.0E-5 MAX_SCF 30 + SCF_GUESS restart &OT ON MINIMIZER cg &END OT @@ -42,16 +42,15 @@ &END OUTER_SCF &PRINT &RESTART + ADD_LAST NUMERIC + BACKUP_COPIES 0 + FILENAME =RESTART &EACH MD 1 QS_SCF 30 - &END - ADD_LAST NUMERIC - FILENAME =RESTART - BACKUP_COPIES 0 + &END EACH &END RESTART &END PRINT - SCF_GUESS restart &END SCF &XC &XC_FUNCTIONAL PBE diff --git a/tests/QS/regtest-plus_u/H2O-rks-u_ramping.inp b/tests/QS/regtest-plus_u/H2O-rks-u_ramping.inp index 20539136dd..616311de85 100644 --- a/tests/QS/regtest-plus_u/H2O-rks-u_ramping.inp +++ b/tests/QS/regtest-plus_u/H2O-rks-u_ramping.inp @@ -1,13 +1,13 @@ &GLOBAL - PROJECT H2O-rks-u_ramping PRINT_LEVEL low + PROJECT H2O-rks-u_ramping RUN_TYPE GEO_OPT &END GLOBAL &MOTION &GEO_OPT + MAX_ITER 2 OPTIMIZER BFGS - MAX_ITER 2 &END GEO_OPT &END MOTION @@ -15,8 +15,8 @@ METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS PLUS_U_METHOD mulliken + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID @@ -24,9 +24,9 @@ &DFT_CONTROL_PARAMETERS &END DFT_CONTROL_PARAMETERS &PLUS_U - &EACH - QS_SCF 1 - &END EACH + &EACH + QS_SCF 1 + &END EACH &END PLUS_U &END PRINT &QS @@ -35,6 +35,7 @@ &SCF EPS_SCF 1.0E-5 MAX_SCF 30 + SCF_GUESS atomic &OT ON MINIMIZER cg &END OT @@ -42,7 +43,6 @@ EPS_SCF 1.0E-5 MAX_SCF 10 &END OUTER_SCF - SCF_GUESS atomic &END SCF &XC &XC_FUNCTIONAL PBE diff --git a/tests/QS/regtest-plus_u/H2O-rks-u_ramping_reset.inp b/tests/QS/regtest-plus_u/H2O-rks-u_ramping_reset.inp index b7243be553..7209a43f77 100644 --- a/tests/QS/regtest-plus_u/H2O-rks-u_ramping_reset.inp +++ b/tests/QS/regtest-plus_u/H2O-rks-u_ramping_reset.inp @@ -1,13 +1,13 @@ &GLOBAL - PROJECT H2O-rks-u_ramping_reset PRINT_LEVEL low + PROJECT H2O-rks-u_ramping_reset RUN_TYPE GEO_OPT &END GLOBAL &MOTION &GEO_OPT + MAX_ITER 2 OPTIMIZER BFGS - MAX_ITER 2 &END GEO_OPT &END MOTION @@ -15,8 +15,8 @@ METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS PLUS_U_METHOD mulliken + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID @@ -24,9 +24,9 @@ &DFT_CONTROL_PARAMETERS &END DFT_CONTROL_PARAMETERS &PLUS_U - &EACH - QS_SCF 1 - &END EACH + &EACH + QS_SCF 1 + &END EACH &END PLUS_U &END PRINT &QS @@ -35,6 +35,7 @@ &SCF EPS_SCF 1.0E-5 MAX_SCF 30 + SCF_GUESS atomic &OT ON MINIMIZER cg &END OT @@ -42,7 +43,6 @@ EPS_SCF 1.0E-5 MAX_SCF 10 &END OUTER_SCF - SCF_GUESS atomic &END SCF &XC &XC_FUNCTIONAL PBE diff --git a/tests/QS/regtest-plus_u/H2O-uks-diag-lowdin.inp b/tests/QS/regtest-plus_u/H2O-uks-diag-lowdin.inp index b577336256..297dcf0e63 100644 --- a/tests/QS/regtest-plus_u/H2O-uks-diag-lowdin.inp +++ b/tests/QS/regtest-plus_u/H2O-uks-diag-lowdin.inp @@ -1,24 +1,24 @@ &GLOBAL - PROJECT H2O-uks-diag PRINT_LEVEL low + PROJECT H2O-uks-diag RUN_TYPE energy &END GLOBAL &MOTION &GEO_OPT + MAX_ITER 2 OPTIMIZER BFGS - MAX_ITER 2 &END GEO_OPT &END MOTION &FORCE_EVAL METHOD Quickstep &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS LSD MULTIPLICITY 1 - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS PLUS_U_METHOD Lowdin + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID @@ -26,9 +26,9 @@ &DFT_CONTROL_PARAMETERS &END DFT_CONTROL_PARAMETERS &PLUS_U - &EACH - QS_SCF 1 - &END EACH + &EACH + QS_SCF 1 + &END EACH &END PLUS_U &END PRINT &QS @@ -37,6 +37,7 @@ &SCF EPS_SCF 1.0E-5 MAX_SCF 30 + SCF_GUESS atomic &OT OFF MINIMIZER cg &END OT @@ -46,16 +47,15 @@ &END OUTER_SCF &PRINT &RESTART - &EACH - GEO_OPT 1 - QS_SCF 30 - &END ADD_LAST NUMERIC - FILENAME =RESTART-uks-diag-lowdin BACKUP_COPIES 0 + FILENAME =RESTART-uks-diag-lowdin + &EACH + GEO_OPT 1 + QS_SCF 30 + &END EACH &END RESTART &END PRINT - SCF_GUESS atomic &END SCF &XC &XC_FUNCTIONAL PADE @@ -82,9 +82,9 @@ L 1 U_MINUS_J 0.08 &ENFORCE_OCCUPATION - ORBITALS 1 -1 0 EPS_SCF 1.0E-2 MAX_SCF 3 + ORBITALS 1 -1 0 SMEAR ON &END ENFORCE_OCCUPATION &END DFT_PLUS_U diff --git a/tests/QS/regtest-plus_u/H2O-uks-diag-mulliken.inp b/tests/QS/regtest-plus_u/H2O-uks-diag-mulliken.inp index e064baf46c..605c8b537c 100644 --- a/tests/QS/regtest-plus_u/H2O-uks-diag-mulliken.inp +++ b/tests/QS/regtest-plus_u/H2O-uks-diag-mulliken.inp @@ -1,24 +1,24 @@ &GLOBAL - PROJECT H2O-uks-diag PRINT_LEVEL low + PROJECT H2O-uks-diag RUN_TYPE GEO_OPT &END GLOBAL &MOTION &GEO_OPT + MAX_ITER 2 OPTIMIZER BFGS - MAX_ITER 2 &END GEO_OPT &END MOTION &FORCE_EVAL METHOD Quickstep &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS LSD MULTIPLICITY 1 - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS PLUS_U_METHOD mulliken + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID @@ -26,17 +26,17 @@ &DFT_CONTROL_PARAMETERS &END DFT_CONTROL_PARAMETERS &MO - RANGE 2 12 EIGENVALUES NDIGITS 12 + RANGE 2 12 &EACH QS_SCF 5 &END EACH &END MO &PLUS_U - &EACH - QS_SCF 1 - &END EACH + &EACH + QS_SCF 1 + &END EACH &END PLUS_U &END PRINT &QS @@ -56,13 +56,13 @@ &END OUTER_SCF &PRINT &RESTART - &EACH - GEO_OPT 1 - QS_SCF 30 - &END ADD_LAST NUMERIC - FILENAME =RESTART-uks-diag-mulliken BACKUP_COPIES 0 + FILENAME =RESTART-uks-diag-mulliken + &EACH + GEO_OPT 1 + QS_SCF 30 + &END EACH &END RESTART &END PRINT &END SCF diff --git a/tests/QS/regtest-plus_u/H2O-uks-diag.inp b/tests/QS/regtest-plus_u/H2O-uks-diag.inp index bac5f589b2..029a946868 100644 --- a/tests/QS/regtest-plus_u/H2O-uks-diag.inp +++ b/tests/QS/regtest-plus_u/H2O-uks-diag.inp @@ -1,24 +1,24 @@ &GLOBAL - PROJECT H2O-uks-diag PRINT_LEVEL low + PROJECT H2O-uks-diag RUN_TYPE GEO_OPT &END GLOBAL &MOTION &GEO_OPT + MAX_ITER 2 OPTIMIZER BFGS - MAX_ITER 2 &END GEO_OPT &END MOTION &FORCE_EVAL METHOD Quickstep &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS LSD MULTIPLICITY 1 - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS PLUS_U_METHOD mulliken_charges + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID @@ -42,13 +42,13 @@ &END OUTER_SCF &PRINT &RESTART - &EACH - GEO_OPT 1 - QS_SCF 30 - &END ADD_LAST NUMERIC - FILENAME =RESTART-uks-diag BACKUP_COPIES 0 + FILENAME =RESTART-uks-diag + &EACH + GEO_OPT 1 + QS_SCF 30 + &END EACH &END RESTART &END PRINT &END SCF diff --git a/tests/QS/regtest-plus_u/H2O-uks-otcg-lowdin.inp b/tests/QS/regtest-plus_u/H2O-uks-otcg-lowdin.inp index 84427acadb..f4bcfb9dab 100644 --- a/tests/QS/regtest-plus_u/H2O-uks-otcg-lowdin.inp +++ b/tests/QS/regtest-plus_u/H2O-uks-otcg-lowdin.inp @@ -1,27 +1,26 @@ #CPQA DEPENDS H2O-uks-diag-lowdin.inp - &GLOBAL - PROJECT H2O-uks-otcg PRINT_LEVEL low + PROJECT H2O-uks-otcg RUN_TYPE energy &END GLOBAL &MOTION &GEO_OPT + MAX_ITER 2 OPTIMIZER BFGS - MAX_ITER 2 &END GEO_OPT &END MOTION &FORCE_EVAL METHOD Quickstep &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS LSD MULTIPLICITY 1 - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS - RESTART_FILE_NAME RESTART-uks-diag-lowdin PLUS_U_METHOD Lowdin + POTENTIAL_FILE_NAME GTH_POTENTIALS + RESTART_FILE_NAME RESTART-uks-diag-lowdin &MGRID CUTOFF 200 &END MGRID @@ -29,9 +28,9 @@ &DFT_CONTROL_PARAMETERS &END DFT_CONTROL_PARAMETERS &PLUS_U - &EACH - QS_SCF 1 - &END EACH + &EACH + QS_SCF 1 + &END EACH &END PLUS_U &END PRINT &QS @@ -40,6 +39,7 @@ &SCF EPS_SCF 1.0E-5 MAX_SCF 30 + SCF_GUESS restart &OT ON MINIMIZER cg &END OT @@ -49,16 +49,15 @@ &END OUTER_SCF &PRINT &RESTART + ADD_LAST NUMERIC + BACKUP_COPIES 0 + FILENAME =RESTART &EACH GEO_OPT 1 QS_SCF 30 - &END - ADD_LAST NUMERIC - FILENAME =RESTART - BACKUP_COPIES 0 + &END EACH &END RESTART &END PRINT - SCF_GUESS restart &END SCF &XC &XC_FUNCTIONAL PADE @@ -85,9 +84,9 @@ L 1 U_MINUS_J 0.08 &ENFORCE_OCCUPATION - ORBITALS 1 -1 0 EPS_SCF 1.0E-2 MAX_SCF 3 + ORBITALS 1 -1 0 SMEAR ON &END ENFORCE_OCCUPATION &END DFT_PLUS_U diff --git a/tests/QS/regtest-plus_u/H2O-uks-otcg-mulliken.inp b/tests/QS/regtest-plus_u/H2O-uks-otcg-mulliken.inp index 566295458a..082d75168c 100644 --- a/tests/QS/regtest-plus_u/H2O-uks-otcg-mulliken.inp +++ b/tests/QS/regtest-plus_u/H2O-uks-otcg-mulliken.inp @@ -1,27 +1,26 @@ #CPQA DEPENDS H2O-uks-diag-mulliken.inp - &GLOBAL - PROJECT H2O-uks-otcg PRINT_LEVEL low + PROJECT H2O-uks-otcg RUN_TYPE GEO_OPT &END GLOBAL &MOTION &GEO_OPT + MAX_ITER 2 OPTIMIZER BFGS - MAX_ITER 2 &END GEO_OPT &END MOTION &FORCE_EVAL METHOD Quickstep &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS LSD MULTIPLICITY 1 - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS - RESTART_FILE_NAME RESTART-uks-diag-mulliken PLUS_U_METHOD mulliken + POTENTIAL_FILE_NAME GTH_POTENTIALS + RESTART_FILE_NAME RESTART-uks-diag-mulliken &MGRID CUTOFF 200 &END MGRID @@ -55,13 +54,13 @@ &END OUTER_SCF &PRINT &RESTART + ADD_LAST NUMERIC + BACKUP_COPIES 0 + FILENAME =RESTART &EACH GEO_OPT 1 QS_SCF 30 - &END - ADD_LAST NUMERIC - FILENAME =RESTART - BACKUP_COPIES 0 + &END EACH &END RESTART &END PRINT &END SCF diff --git a/tests/QS/regtest-plus_u/H2O-uks-otcg.inp b/tests/QS/regtest-plus_u/H2O-uks-otcg.inp index 3f9ba03589..b61140e423 100644 --- a/tests/QS/regtest-plus_u/H2O-uks-otcg.inp +++ b/tests/QS/regtest-plus_u/H2O-uks-otcg.inp @@ -1,27 +1,26 @@ #CPQA DEPENDS H2O-uks-diag.inp - &GLOBAL - PROJECT H2O-uks-otcg PRINT_LEVEL low + PROJECT H2O-uks-otcg RUN_TYPE GEO_OPT &END GLOBAL &MOTION &GEO_OPT + MAX_ITER 2 OPTIMIZER BFGS - MAX_ITER 2 &END GEO_OPT &END MOTION &FORCE_EVAL METHOD Quickstep &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS LSD MULTIPLICITY 1 - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS - RESTART_FILE_NAME RESTART-uks-diag PLUS_U_METHOD mulliken_charges + POTENTIAL_FILE_NAME GTH_POTENTIALS + RESTART_FILE_NAME RESTART-uks-diag &MGRID CUTOFF 200 &END MGRID @@ -50,13 +49,13 @@ &END OUTER_SCF &PRINT &RESTART + ADD_LAST NUMERIC + BACKUP_COPIES 0 + FILENAME =RESTART &EACH GEO_OPT 1 QS_SCF 30 - &END - ADD_LAST NUMERIC - FILENAME =RESTART - BACKUP_COPIES 0 + &END EACH &END RESTART &END PRINT &END SCF diff --git a/tests/QS/regtest-plus_u/H2O-uks-u_ramping.inp b/tests/QS/regtest-plus_u/H2O-uks-u_ramping.inp index 375fd94255..60c70f8dbf 100644 --- a/tests/QS/regtest-plus_u/H2O-uks-u_ramping.inp +++ b/tests/QS/regtest-plus_u/H2O-uks-u_ramping.inp @@ -1,24 +1,24 @@ &GLOBAL - PROJECT H2O-uks-u_ramping PRINT_LEVEL low + PROJECT H2O-uks-u_ramping RUN_TYPE GEO_OPT &END GLOBAL &MOTION &GEO_OPT + MAX_ITER 2 OPTIMIZER BFGS - MAX_ITER 2 &END GEO_OPT &END MOTION &FORCE_EVAL METHOD Quickstep &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS LSD MULTIPLICITY 1 - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS PLUS_U_METHOD mulliken + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID @@ -26,9 +26,9 @@ &DFT_CONTROL_PARAMETERS &END DFT_CONTROL_PARAMETERS &PLUS_U - &EACH - QS_SCF 1 - &END EACH + &EACH + QS_SCF 1 + &END EACH &END PLUS_U &END PRINT &QS @@ -37,6 +37,7 @@ &SCF EPS_SCF 1.0E-5 MAX_SCF 30 + SCF_GUESS atomic &OT ON MINIMIZER cg &END OT @@ -44,7 +45,6 @@ EPS_SCF 1.0E-5 MAX_SCF 10 &END OUTER_SCF - SCF_GUESS atomic &END SCF &XC &XC_FUNCTIONAL PBE diff --git a/tests/QS/regtest-plus_u/H2O-uks-u_ramping_reset.inp b/tests/QS/regtest-plus_u/H2O-uks-u_ramping_reset.inp index 02c2d5bf31..f69ce151cc 100644 --- a/tests/QS/regtest-plus_u/H2O-uks-u_ramping_reset.inp +++ b/tests/QS/regtest-plus_u/H2O-uks-u_ramping_reset.inp @@ -1,24 +1,24 @@ &GLOBAL - PROJECT H2O-uks-u_ramping_reset PRINT_LEVEL low + PROJECT H2O-uks-u_ramping_reset RUN_TYPE GEO_OPT &END GLOBAL &MOTION &GEO_OPT + MAX_ITER 2 OPTIMIZER BFGS - MAX_ITER 2 &END GEO_OPT &END MOTION &FORCE_EVAL METHOD Quickstep &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS LSD MULTIPLICITY 1 - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS PLUS_U_METHOD mulliken + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 200 &END MGRID @@ -26,9 +26,9 @@ &DFT_CONTROL_PARAMETERS &END DFT_CONTROL_PARAMETERS &PLUS_U - &EACH - QS_SCF 1 - &END EACH + &EACH + QS_SCF 1 + &END EACH &END PLUS_U &END PRINT &QS @@ -37,6 +37,7 @@ &SCF EPS_SCF 1.0E-5 MAX_SCF 30 + SCF_GUESS atomic &OT ON MINIMIZER cg &END OT @@ -44,7 +45,6 @@ EPS_SCF 1.0E-5 MAX_SCF 10 &END OUTER_SCF - SCF_GUESS atomic &END SCF &XC &XC_FUNCTIONAL PBE diff --git a/tests/QS/regtest-pod/ethylene-pbe-4A.inp b/tests/QS/regtest-pod/ethylene-pbe-4A.inp index e8b4afbb3a..c010e558f9 100644 --- a/tests/QS/regtest-pod/ethylene-pbe-4A.inp +++ b/tests/QS/regtest-pod/ethylene-pbe-4A.inp @@ -9,8 +9,9 @@ WALLTIME 01:00:00 &TIMINGS THRESHOLD 1.0e-3 - &END + &END TIMINGS &END GLOBAL + # Energy & forces calculation &FORCE_EVAL # Electronic structure @@ -20,10 +21,10 @@ &DFT # Basis set & pseudopotentials BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL # Charge & multiplicity CHARGE 1 MULTIPLICITY 2 + POTENTIAL_FILE_NAME POTENTIAL SPIN_POLARIZED .true. # Realspace multi-grids &MGRID @@ -38,22 +39,22 @@ &END QS # SCF procedure &SCF + ADDED_MOS 2 + EPS_SCF 1.0e-5 MAX_SCF 15 SCF_GUESS atomic - EPS_SCF 1.0e-5 - ADDED_MOS 2 &DIAGONALIZATION ALGORITHM standard &END DIAGONALIZATION &MIXING - METHOD direct_p_mixing ALPHA 0.1 + METHOD direct_p_mixing NSKIP 10 &END MIXING &PRINT &RESTART off - &END - &END + &END RESTART + &END PRINT &END SCF # Exchange-correlation functional &XC @@ -68,12 +69,12 @@ &PROJECTION # Donor &BLOCK - ATOMS 1 2 3 4 5 6 + ATOMS 1 2 3 4 5 6 NELECTRON 12 &END BLOCK # Acceptor &BLOCK - ATOMS 7 8 9 10 11 12 + ATOMS 7 8 9 10 11 12 NELECTRON 11 &END BLOCK &END PROJECTION @@ -89,18 +90,18 @@ &END CELL # Coordinates [A] &COORD - C 0.0000001495 -2.0000004611 0.0623172861 - C 0.0000001471 -2.0000005746 1.3883843988 - H 0.9209880052 -2.0000002746 -0.5055759834 - H -0.9209880605 -2.0000002249 -0.5055760233 - H 0.9212802030 -2.0000000346 1.9558762357 - H -0.9212799857 -2.0000000210 1.9558761301 - C 0.0000001495 1.9999995389 0.0623172861 - C 0.0000001471 1.9999994254 1.3883843988 - H 0.9209880052 1.9999997254 -0.5055759834 - H -0.9209880605 1.9999997751 -0.5055760233 - H 0.9212802030 1.9999999654 1.9558762357 - H -0.9212799857 1.9999999790 1.9558761301 + C 0.0000001495 -2.0000004611 0.0623172861 + C 0.0000001471 -2.0000005746 1.3883843988 + H 0.9209880052 -2.0000002746 -0.5055759834 + H -0.9209880605 -2.0000002249 -0.5055760233 + H 0.9212802030 -2.0000000346 1.9558762357 + H -0.9212799857 -2.0000000210 1.9558761301 + C 0.0000001495 1.9999995389 0.0623172861 + C 0.0000001471 1.9999994254 1.3883843988 + H 0.9209880052 1.9999997254 -0.5055759834 + H -0.9209880605 1.9999997751 -0.5055760233 + H 0.9212802030 1.9999999654 1.9558762357 + H -0.9212799857 1.9999999790 1.9558761301 &END COORD # Atomic types &KIND H diff --git a/tests/QS/regtest-pod/ethylene-pbe-4A_ot.inp b/tests/QS/regtest-pod/ethylene-pbe-4A_ot.inp index 0adfd1108e..c23c5c0acf 100644 --- a/tests/QS/regtest-pod/ethylene-pbe-4A_ot.inp +++ b/tests/QS/regtest-pod/ethylene-pbe-4A_ot.inp @@ -9,8 +9,9 @@ WALLTIME 01:00:00 &TIMINGS THRESHOLD 1.0e-3 - &END + &END TIMINGS &END GLOBAL + # Energy & forces calculation &FORCE_EVAL # Electronic structure @@ -20,10 +21,10 @@ &DFT # Basis set & pseudopotentials BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL # Charge & multiplicity CHARGE 1 MULTIPLICITY 2 + POTENTIAL_FILE_NAME POTENTIAL SPIN_POLARIZED .true. # Realspace multi-grids &MGRID @@ -38,24 +39,24 @@ &END QS # SCF procedure &SCF + EPS_SCF 1.0e-5 MAX_SCF 15 SCF_GUESS atomic - EPS_SCF 1.0e-5 -## ADDED_MOS 2 + ## ADDED_MOS 2 &OT - &END -# &DIAGONALIZATION -# ALGORITHM standard -# &END DIAGONALIZATION -# &MIXING -# METHOD direct_p_mixing -# ALPHA 0.1 -# NSKIP 10 -# &END MIXING + &END OT + # &DIAGONALIZATION + # ALGORITHM standard + # &END DIAGONALIZATION + # &MIXING + # METHOD direct_p_mixing + # ALPHA 0.1 + # NSKIP 10 + # &END MIXING &PRINT &RESTART off - &END - &END + &END RESTART + &END PRINT &END SCF # Exchange-correlation functional &XC @@ -70,12 +71,12 @@ &PROJECTION # Donor &BLOCK - ATOMS 1 2 3 4 5 6 + ATOMS 1 2 3 4 5 6 NELECTRON 12 &END BLOCK # Acceptor &BLOCK - ATOMS 7 8 9 10 11 12 + ATOMS 7 8 9 10 11 12 NELECTRON 11 &END BLOCK &END PROJECTION @@ -91,18 +92,18 @@ &END CELL # Coordinates [A] &COORD - C 0.0000001495 -2.0000004611 0.0623172861 - C 0.0000001471 -2.0000005746 1.3883843988 - H 0.9209880052 -2.0000002746 -0.5055759834 - H -0.9209880605 -2.0000002249 -0.5055760233 - H 0.9212802030 -2.0000000346 1.9558762357 - H -0.9212799857 -2.0000000210 1.9558761301 - C 0.0000001495 1.9999995389 0.0623172861 - C 0.0000001471 1.9999994254 1.3883843988 - H 0.9209880052 1.9999997254 -0.5055759834 - H -0.9209880605 1.9999997751 -0.5055760233 - H 0.9212802030 1.9999999654 1.9558762357 - H -0.9212799857 1.9999999790 1.9558761301 + C 0.0000001495 -2.0000004611 0.0623172861 + C 0.0000001471 -2.0000005746 1.3883843988 + H 0.9209880052 -2.0000002746 -0.5055759834 + H -0.9209880605 -2.0000002249 -0.5055760233 + H 0.9212802030 -2.0000000346 1.9558762357 + H -0.9212799857 -2.0000000210 1.9558761301 + C 0.0000001495 1.9999995389 0.0623172861 + C 0.0000001471 1.9999994254 1.3883843988 + H 0.9209880052 1.9999997254 -0.5055759834 + H -0.9209880605 1.9999997751 -0.5055760233 + H 0.9212802030 1.9999999654 1.9558762357 + H -0.9212799857 1.9999999790 1.9558761301 &END COORD # Atomic types &KIND H diff --git a/tests/QS/regtest-pod/furane-pbe-4A.inp b/tests/QS/regtest-pod/furane-pbe-4A.inp index 99de9c1db8..cb9599b3cb 100644 --- a/tests/QS/regtest-pod/furane-pbe-4A.inp +++ b/tests/QS/regtest-pod/furane-pbe-4A.inp @@ -9,8 +9,9 @@ WALLTIME 01:00:00 &TIMINGS THRESHOLD 1.0e-3 - &END + &END TIMINGS &END GLOBAL + # Energy & forces calculation &FORCE_EVAL # Electronic structure @@ -20,10 +21,10 @@ &DFT # Basis set & pseudopotentials BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL # Charge & multiplicity CHARGE 1 MULTIPLICITY 2 + POTENTIAL_FILE_NAME POTENTIAL SPIN_POLARIZED .true. # Realspace multi-grids &MGRID @@ -38,17 +39,17 @@ &END QS # SCF procedure &SCF + ADDED_MOS 2 + EPS_SCF 1.0e-5 MAX_SCF 25 SCF_GUESS atomic - EPS_SCF 1.0e-5 - ADDED_MOS 2 &DIAGONALIZATION ALGORITHM standard &END DIAGONALIZATION &PRINT &RESTART off - &END - &END + &END RESTART + &END PRINT &END SCF # Exchange-correlation functional &XC @@ -63,7 +64,7 @@ &PROJECTION # Donor &BLOCK - ATOMS 1 2 3 4 5 6 7 8 9 + ATOMS 1 2 3 4 5 6 7 8 9 NELECTRON 26 &END BLOCK # Acceptor @@ -84,24 +85,24 @@ &END CELL # Coordinates [A] &COORD - C 0.0003256473 -1.9999999997 0.0013249932 - C 0.0014092865 -1.9999999814 1.4364437174 - C 1.3010935359 -2.0000000399 -0.3746548503 - O 2.1180971120 -2.0000001350 0.7256793380 - C 1.3009254062 -2.0000000075 1.8226286834 - H -0.8548137767 -1.9999999764 2.0878200637 - H -0.8549106042 -2.0000000060 -0.6513387652 - H 1.7990961550 -2.0000000098 -1.3264183895 - H 1.7926849519 -2.0000000206 2.7776640546 - C 0.0003256473 2.0000000003 0.0013249932 - C 0.0014092865 2.0000000186 1.4364437174 - C 1.3010935359 1.9999999601 -0.3746548503 - O 2.1180971120 1.9999998650 0.7256793380 - C 1.3009254062 1.9999999925 1.8226286834 - H -0.8548137767 2.0000000236 2.0878200637 - H -0.8549106042 1.9999999940 -0.6513387652 - H 1.7990961550 1.9999999902 -1.3264183895 - H 1.7926849519 1.9999999794 2.7776640546 + C 0.0003256473 -1.9999999997 0.0013249932 + C 0.0014092865 -1.9999999814 1.4364437174 + C 1.3010935359 -2.0000000399 -0.3746548503 + O 2.1180971120 -2.0000001350 0.7256793380 + C 1.3009254062 -2.0000000075 1.8226286834 + H -0.8548137767 -1.9999999764 2.0878200637 + H -0.8549106042 -2.0000000060 -0.6513387652 + H 1.7990961550 -2.0000000098 -1.3264183895 + H 1.7926849519 -2.0000000206 2.7776640546 + C 0.0003256473 2.0000000003 0.0013249932 + C 0.0014092865 2.0000000186 1.4364437174 + C 1.3010935359 1.9999999601 -0.3746548503 + O 2.1180971120 1.9999998650 0.7256793380 + C 1.3009254062 1.9999999925 1.8226286834 + H -0.8548137767 2.0000000236 2.0878200637 + H -0.8549106042 1.9999999940 -0.6513387652 + H 1.7990961550 1.9999999902 -1.3264183895 + H 1.7926849519 1.9999999794 2.7776640546 &END COORD # Atomic types &KIND H diff --git a/tests/QS/regtest-pod/helium-pbe-3A.inp b/tests/QS/regtest-pod/helium-pbe-3A.inp index 059b53e473..a07c4cd2f8 100644 --- a/tests/QS/regtest-pod/helium-pbe-3A.inp +++ b/tests/QS/regtest-pod/helium-pbe-3A.inp @@ -10,8 +10,9 @@ WALLTIME 01:00:00 &TIMINGS THRESHOLD 1.0e-3 - &END + &END TIMINGS &END GLOBAL + # Energy & forces calculation &FORCE_EVAL # Electronic structure @@ -21,10 +22,10 @@ &DFT # Basis set & pseudopotentials BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS # Charge & multiplicity CHARGE 1 MULTIPLICITY 2 + POTENTIAL_FILE_NAME GTH_POTENTIALS SPIN_POLARIZED .true. # Realspace multi-grids &MGRID @@ -40,22 +41,22 @@ &END QS # SCF procedure &SCF + ADDED_MOS 2 + EPS_SCF 1.0e-5 MAX_SCF 25 SCF_GUESS atomic - EPS_SCF 1.0e-5 - ADDED_MOS 2 &DIAGONALIZATION on ALGORITHM standard &END DIAGONALIZATION &MIXING - METHOD direct_p_mixing ALPHA 0.1 + METHOD direct_p_mixing NSKIP 10 &END MIXING &PRINT &RESTART off - &END - &END + &END RESTART + &END PRINT &END SCF # Exchange-correlation functional &XC diff --git a/tests/QS/regtest-pod/helium-pbe-4A.inp b/tests/QS/regtest-pod/helium-pbe-4A.inp index 5b8f928623..6761ad920d 100644 --- a/tests/QS/regtest-pod/helium-pbe-4A.inp +++ b/tests/QS/regtest-pod/helium-pbe-4A.inp @@ -10,8 +10,9 @@ WALLTIME 01:00:00 &TIMINGS THRESHOLD 1.0e-3 - &END + &END TIMINGS &END GLOBAL + # Energy & forces calculation &FORCE_EVAL # Electronic structure @@ -21,10 +22,10 @@ &DFT # Basis set & pseudopotentials BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS # Charge & multiplicity CHARGE 1 MULTIPLICITY 2 + POTENTIAL_FILE_NAME GTH_POTENTIALS SPIN_POLARIZED .true. # Realspace multi-grids &MGRID @@ -40,22 +41,22 @@ &END QS # SCF procedure &SCF + ADDED_MOS 2 + EPS_SCF 1.0E-5 + LSHIFT 0.01 MAX_SCF 25 SCF_GUESS atomic - EPS_SCF 1.0E-5 - ADDED_MOS 2 - LSHIFT 0.01 &DIAGONALIZATION on ALGORITHM standard &END DIAGONALIZATION &MIXING - METHOD direct_p_mixing ALPHA 0.8 + METHOD direct_p_mixing &END MIXING &PRINT &RESTART off - &END - &END + &END RESTART + &END PRINT &END SCF # Exchange-correlation functional &XC diff --git a/tests/QS/regtest-pod/helium-pbe-5A.inp b/tests/QS/regtest-pod/helium-pbe-5A.inp index 8be0650f5e..995ca0263b 100644 --- a/tests/QS/regtest-pod/helium-pbe-5A.inp +++ b/tests/QS/regtest-pod/helium-pbe-5A.inp @@ -10,8 +10,9 @@ WALLTIME 01:00:00 &TIMINGS THRESHOLD 1.0e-3 - &END + &END TIMINGS &END GLOBAL + # Energy & forces calculation &FORCE_EVAL # Electronic structure @@ -21,10 +22,10 @@ &DFT # Basis set & pseudopotentials BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS # Charge & multiplicity CHARGE 1 MULTIPLICITY 2 + POTENTIAL_FILE_NAME GTH_POTENTIALS SPIN_POLARIZED .true. # Realspace multi-grids &MGRID @@ -40,22 +41,22 @@ &END QS # SCF procedure &SCF + ADDED_MOS 2 + EPS_SCF 1.0E-5 + LSHIFT 0.01 MAX_SCF 25 SCF_GUESS atomic - EPS_SCF 1.0E-5 - ADDED_MOS 2 - LSHIFT 0.01 &DIAGONALIZATION on ALGORITHM standard &END DIAGONALIZATION &MIXING - METHOD direct_p_mixing ALPHA 0.8 + METHOD direct_p_mixing &END MIXING &PRINT &RESTART off - &END - &END + &END RESTART + &END PRINT &END SCF # Exchange-correlation functional &XC diff --git a/tests/QS/regtest-polar/H2O_md_polar.inp b/tests/QS/regtest-polar/H2O_md_polar.inp index e3ed35a6e1..ebc7b47117 100644 --- a/tests/QS/regtest-polar/H2O_md_polar.inp +++ b/tests/QS/regtest-polar/H2O_md_polar.inp @@ -1,109 +1,109 @@ &GLOBAL - PROJECT H2O_md_polar - PRINT_LEVEL low - RUN_TYPE md + PRINT_LEVEL low + PROJECT H2O_md_polar + RUN_TYPE md &END GLOBAL &MOTION - &MD - ENSEMBLE nve - STEPS 2 - TEMPERATURE [K] 298.0 - TIMESTEP [fs] 0.50 - &END MD - &PRINT - &POLAR_MATRIX on - &EACH - MD 1 - &END EACH - &END POLAR_MATRIX - &RESTART on - BACKUP_COPIES 0 - &EACH - MD 1 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRUCTURE_DATA - DISTANCE 1 2 - DISTANCE 1 3 - ANGLE 2 1 3 - &END STRUCTURE_DATA - &TRAJECTORY on - FORMAT xyz - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &END VELOCITIES - &END PRINT + &MD + ENSEMBLE nve + STEPS 2 + TEMPERATURE [K] 298.0 + TIMESTEP [fs] 0.50 + &END MD + &PRINT + &POLAR_MATRIX on + &EACH + MD 1 + &END EACH + &END POLAR_MATRIX + &RESTART on + BACKUP_COPIES 0 + &EACH + MD 1 + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRUCTURE_DATA + ANGLE 2 1 3 + DISTANCE 1 2 + DISTANCE 1 3 + &END STRUCTURE_DATA + &TRAJECTORY on + FORMAT xyz + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES off + &END VELOCITIES + &END PRINT &END MOTION &FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 240 - REL_CUTOFF 40 - &END MGRID - &QS - EPS_DEFAULT 1.0E-10 - &END QS - &SCF - EPS_SCF 1.0E-6 - SCF_GUESS atomic - MAX_SCF 30 - &PRINT - &RESTART - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &END RESTART - &END PRINT - &END SCF - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &XC_GRID - XC_DERIV SPLINE2_SMOOTH - &END XC_GRID - &END XC - &END DFT - &PROPERTIES - &LINRES - EPS 1.0E-6 - MAX_ITER 30 - PRECONDITIONER full_single_inverse - RESTART on - &POLAR on - DO_RAMAN - &PRINT - &POLAR_MATRIX off - &END POLAR_MATRIX - &END PRINT - &END POLAR - &END LINRES - &END PROPERTIES - &SUBSYS - &CELL - ABC [bohr] 10.0 10.0 10.0 - &END CELL - &COORD - UNIT bohr - O 0.000000 0.000000 0.224953 - H 0.000000 1.451310 -0.899812 - H 0.000000 -1.451310 -0.899812 - &END COORD - &KIND H - BASIS_SET DZVP-MOLOPT-SR-GTH-q1 - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET DZVP-MOLOPT-SR-GTH-q6 - POTENTIAL GTH-PBE-q6 - &END KIND - &END SUBSYS + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS + &MGRID + CUTOFF 240 + REL_CUTOFF 40 + &END MGRID + &QS + EPS_DEFAULT 1.0E-10 + &END QS + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 30 + SCF_GUESS atomic + &PRINT + &RESTART + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &XC_GRID + XC_DERIV SPLINE2_SMOOTH + &END XC_GRID + &END XC + &END DFT + &PROPERTIES + &LINRES + EPS 1.0E-6 + MAX_ITER 30 + PRECONDITIONER full_single_inverse + RESTART on + &POLAR on + DO_RAMAN + &PRINT + &POLAR_MATRIX off + &END POLAR_MATRIX + &END PRINT + &END POLAR + &END LINRES + &END PROPERTIES + &SUBSYS + &CELL + ABC [bohr] 10.0 10.0 10.0 + &END CELL + &COORD + UNIT bohr + O 0.000000 0.000000 0.224953 + H 0.000000 1.451310 -0.899812 + H 0.000000 -1.451310 -0.899812 + &END COORD + &KIND H + BASIS_SET DZVP-MOLOPT-SR-GTH-q1 + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-MOLOPT-SR-GTH-q6 + POTENTIAL GTH-PBE-q6 + &END KIND + &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-polar/h2o_LRraman.inp b/tests/QS/regtest-polar/h2o_LRraman.inp index 2d7c48be88..118bc78af4 100644 --- a/tests/QS/regtest-polar/h2o_LRraman.inp +++ b/tests/QS/regtest-polar/h2o_LRraman.inp @@ -1,12 +1,13 @@ &GLOBAL - PROJECT h2o_polar PRINT_LEVEL LOW + PROJECT h2o_polar RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID @@ -19,20 +20,20 @@ &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &XC_GRID - XC_DERIV NN50_SMOOTH - &END + XC_DERIV NN50_SMOOTH + &END XC_GRID &END XC &END DFT &PROPERTIES &LINRES - MAX_ITER 2000 - PRECONDITIONER FULL_ALL - EPS 1E-6 - &POLAR - DO_RAMAN T - &END - &END - &END + EPS 1E-6 + MAX_ITER 2000 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + &END POLAR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC [bohr] 10. 10. 10. diff --git a/tests/QS/regtest-polar/h2o_LRraman_LRI.inp b/tests/QS/regtest-polar/h2o_LRraman_LRI.inp index 6c9b8cbdbc..fc9951ac29 100644 --- a/tests/QS/regtest-polar/h2o_LRraman_LRI.inp +++ b/tests/QS/regtest-polar/h2o_LRraman_LRI.inp @@ -1,41 +1,42 @@ &GLOBAL - PROJECT h2o_polar PRINT_LEVEL LOW + PROJECT h2o_polar RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT BASIS_SET_FILE_NAME BASIS_LRIGPW_AUXMOLOPT POTENTIAL_FILE_NAME POTENTIAL - &QS - METHOD LRIGPW - &END QS &MGRID CUTOFF 100 &END MGRID + &QS + METHOD LRIGPW + &END QS &SCF - SCF_GUESS ATOMIC MAX_SCF 40 + SCF_GUESS ATOMIC &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &XC_GRID - XC_DERIV NN50_SMOOTH - &END + XC_DERIV NN50_SMOOTH + &END XC_GRID &END XC &END DFT &PROPERTIES &LINRES - MAX_ITER 2000 - PRECONDITIONER FULL_ALL - EPS 1E-6 - &POLAR - DO_RAMAN T - &END - &END - &END + EPS 1E-6 + MAX_ITER 2000 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + &END POLAR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC [bohr] 10. 10. 10. @@ -49,13 +50,13 @@ &END COORD &KIND H BASIS_SET ORB SZV-MOLOPT-GTH - POTENTIAL GTH-PBE-q1 BASIS_SET LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM + POTENTIAL GTH-PBE-q1 &END KIND &KIND O BASIS_SET ORB SZV-MOLOPT-GTH - POTENTIAL GTH-PBE-q6 BASIS_SET LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM + POTENTIAL GTH-PBE-q6 &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-polar/h2o_LRraman_loc.inp b/tests/QS/regtest-polar/h2o_LRraman_loc.inp index 0a13f64404..86203cd553 100644 --- a/tests/QS/regtest-polar/h2o_LRraman_loc.inp +++ b/tests/QS/regtest-polar/h2o_LRraman_loc.inp @@ -1,46 +1,47 @@ &GLOBAL - PROJECT h2o_polar PRINT_LEVEL LOW + PROJECT h2o_polar RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &END POISSON &SCF + MAX_SCF 40 SCF_GUESS ATOMIC &OT - MINIMIZER DIIS - PRECONDITIONER FULL_ALL - &END - MAX_SCF 40 + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &XC_GRID - XC_DERIV NN50_SMOOTH - &END + XC_DERIV NN50_SMOOTH + &END XC_GRID &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &END &END DFT &PROPERTIES &LINRES - MAX_ITER 2000 - PRECONDITIONER FULL_ALL - EPS 1E-6 - &POLAR - DO_RAMAN T - PERIODIC_DIPOLE_OPERATOR F - &END - &END - &END + EPS 1E-6 + MAX_ITER 2000 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + PERIODIC_DIPOLE_OPERATOR F + &END POLAR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC [bohr] 20. 20. 20. diff --git a/tests/QS/regtest-polar/h2o_LRraman_noort.inp b/tests/QS/regtest-polar/h2o_LRraman_noort.inp index cff71178a2..450cd45af0 100644 --- a/tests/QS/regtest-polar/h2o_LRraman_noort.inp +++ b/tests/QS/regtest-polar/h2o_LRraman_noort.inp @@ -1,18 +1,19 @@ &GLOBAL - PROJECT h2o_polar PRINT_LEVEL LOW + PROJECT h2o_polar RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 80 &END MGRID -# &QS -# METHOD GAPW -# &END QS + # &QS + # METHOD GAPW + # &END QS &SCF IGNORE_CONVERGENCE_FAILURE MAX_SCF 4 @@ -22,39 +23,39 @@ &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &XC_GRID - XC_DERIV NN50_SMOOTH - &END + XC_DERIV NN50_SMOOTH + &END XC_GRID &END XC &END DFT &PROPERTIES &LINRES - MAX_ITER 2000 - PRECONDITIONER FULL_ALL - EPS 1E-3 - &POLAR - DO_RAMAN T - &PRINT - &POLAR_MATRIX - ADD_LAST SYMBOLIC - COMMON_ITERATION_LEVELS 2 - LOG_PRINT_KEY T - FILENAME ./polar.out - &END - &END - &END - &END - &END + EPS 1E-3 + MAX_ITER 2000 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + &PRINT + &POLAR_MATRIX + ADD_LAST SYMBOLIC + COMMON_ITERATION_LEVELS 2 + FILENAME ./polar.out + LOG_PRINT_KEY T + &END POLAR_MATRIX + &END PRINT + &END POLAR + &END LINRES + &END PROPERTIES &SUBSYS &CELL - A [bohr] 4.5727 0.0000 0.0000 - B [bohr] -2.2864 3.9601 0.0000 - C [bohr] 0.0000 0.0000 7.2607 + A [bohr] 4.5727 0.0000 0.0000 + B [bohr] -2.2864 3.9601 0.0000 + C [bohr] 0.0000 0.0000 7.2607 &END CELL &COORD UNIT bohr - O 0.000000 0.000000 0.224953 - H 0.000000 1.451310 -0.899812 - H 0.000000 -1.451310 -0.899812 + O 0.000000 0.000000 0.224953 + H 0.000000 1.451310 -0.899812 + H 0.000000 -1.451310 -0.899812 &END COORD &KIND H BASIS_SET SZV-GTH diff --git a/tests/QS/regtest-polar/xTB_LRraman.inp b/tests/QS/regtest-polar/xTB_LRraman.inp index 8c83da2220..665aa8ae55 100644 --- a/tests/QS/regtest-polar/xTB_LRraman.inp +++ b/tests/QS/regtest-polar/xTB_LRraman.inp @@ -1,28 +1,29 @@ &GLOBAL - PROJECT h2o_polar PRINT_LEVEL LOW + PROJECT h2o_polar RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT &QS - METHOD xTB + METHOD xTB &END QS &SCF - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &END DFT &PROPERTIES &LINRES - MAX_ITER 2000 - PRECONDITIONER FULL_ALL - EPS 1E-6 - &POLAR - DO_RAMAN T - &END - &END - &END + EPS 1E-6 + MAX_ITER 2000 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + &END POLAR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC [bohr] 10. 10. 10. diff --git a/tests/QS/regtest-polar/xTB_LRraman_loc.inp b/tests/QS/regtest-polar/xTB_LRraman_loc.inp index 446b36bf53..4d7475429f 100644 --- a/tests/QS/regtest-polar/xTB_LRraman_loc.inp +++ b/tests/QS/regtest-polar/xTB_LRraman_loc.inp @@ -1,29 +1,30 @@ &GLOBAL - PROJECT h2o_polar PRINT_LEVEL LOW + PROJECT h2o_polar RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT &QS - METHOD xTB + METHOD xTB &END QS &SCF - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &END DFT &PROPERTIES &LINRES - MAX_ITER 2000 - PRECONDITIONER FULL_ALL - EPS 1E-6 - &POLAR - DO_RAMAN T - PERIODIC_DIPOLE_OPERATOR F - &END - &END - &END + EPS 1E-6 + MAX_ITER 2000 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + PERIODIC_DIPOLE_OPERATOR F + &END POLAR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC [bohr] 10. 10. 10. diff --git a/tests/QS/regtest-properties/resp/CH3OH_nonperiodic.inp b/tests/QS/regtest-properties/resp/CH3OH_nonperiodic.inp index 18440cb755..338757dfd8 100644 --- a/tests/QS/regtest-properties/resp/CH3OH_nonperiodic.inp +++ b/tests/QS/regtest-properties/resp/CH3OH_nonperiodic.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH3OH +&END GLOBAL + ! ! increase cutoff and max_scf for an example of resp fitting ! @@ -9,6 +14,10 @@ &MGRID CUTOFF 20 &END MGRID + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON &QS EPS_DEFAULT 1.0E-12 &END QS @@ -18,31 +27,56 @@ MAX_SCF 1 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 + ENERGY_GAP 0.001 + PRECONDITIONER FULL_ALL &END OT &END SCF &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - PSOLVER MT - &END &END DFT + &PROPERTIES + &FIT_CHARGE + &END FIT_CHARGE + &RESP + STRIDE 3 + ! fix methyl carbons to be equivalent + &CONSTRAINT + ATOM_COEF 1.0 -1.0 + ATOM_LIST 3 4 + TARGET 0.0 + &END CONSTRAINT + &CONSTRAINT + ATOM_COEF 1.0 -1.0 + ATOM_LIST 3 5 + TARGET 0.0 + &END CONSTRAINT + ! restraint the value of the carbon to its DDAPC value + &RESTRAINT + ATOM_COEF 1.0 + ATOM_LIST 1 + STRENGTH 0.0001 + TARGET 0.569796 + &END RESTRAINT + &SPHERE_SAMPLING + RMAX 2.5 + RMIN 2.1 + &END SPHERE_SAMPLING + &END RESP + &END PROPERTIES &SUBSYS &CELL ABC 16.0 16.0 16.0 PERIODIC NONE &END CELL &COORD -C -0.0458 0.6537 0.0000 -O -0.0458 -0.7445 0.0000 -H -1.0815 0.9731 0.0000 -H 0.4413 1.0630 0.8859 -H 0.4413 1.0630 -0.8859 -H 0.8395 -1.0657 0.0000 + C -0.0458 0.6537 0.0000 + O -0.0458 -0.7445 0.0000 + H -1.0815 0.9731 0.0000 + H 0.4413 1.0630 0.8859 + H 0.4413 1.0630 -0.8859 + H 0.8395 -1.0657 0.0000 &END COORD &KIND C BASIS_SET DZVP-GTH-BLYP @@ -57,37 +91,4 @@ H 0.8395 -1.0657 0.0000 POTENTIAL GTH-BLYP-q1 &END KIND &END SUBSYS - &PROPERTIES - &RESP - &SPHERE_SAMPLING - RMIN 2.1 - RMAX 2.5 - &END - STRIDE 3 - ! fix methyl carbons to be equivalent - &CONSTRAINT - ATOM_LIST 3 4 - ATOM_COEF 1.0 -1.0 - TARGET 0.0 - &END - &CONSTRAINT - ATOM_LIST 3 5 - ATOM_COEF 1.0 -1.0 - TARGET 0.0 - &END - ! restraint the value of the carbon to its DDAPC value - &RESTRAINT - ATOM_LIST 1 - ATOM_COEF 1.0 - TARGET 0.569796 - STRENGTH 0.0001 - &END - &END - &FIT_CHARGE - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT CH3OH - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-properties/resp/CH3OH_periodic.inp b/tests/QS/regtest-properties/resp/CH3OH_periodic.inp index f6a352f8c9..2109409d6c 100644 --- a/tests/QS/regtest-properties/resp/CH3OH_periodic.inp +++ b/tests/QS/regtest-properties/resp/CH3OH_periodic.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH3OH +&END GLOBAL + ! ! increase cutoff and max_scf for an example of resp fitting ! @@ -9,6 +14,10 @@ &MGRID CUTOFF 20 &END MGRID + &POISSON + PERIODIC XYZ + PSOLVER PERIODIC + &END POISSON &QS EPS_DEFAULT 1.0E-12 &END QS @@ -18,31 +27,56 @@ MAX_SCF 1 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 + ENERGY_GAP 0.001 + PRECONDITIONER FULL_ALL &END OT &END SCF &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC XYZ - PSOLVER PERIODIC - &END &END DFT + &PROPERTIES + &FIT_CHARGE + &END FIT_CHARGE + &RESP + STRIDE 3 + ! fix methyl carbons to be equivalent + &CONSTRAINT + ATOM_COEF 1.0 -1.0 + ATOM_LIST 3 4 + TARGET 0.0 + &END CONSTRAINT + &CONSTRAINT + ATOM_COEF 1.0 -1.0 + ATOM_LIST 3 5 + TARGET 0.0 + &END CONSTRAINT + ! restraint the value of the carbon to its DDAPC value + &RESTRAINT + ATOM_COEF 1.0 + ATOM_LIST 1 + STRENGTH 0.0001 + TARGET 0.569796 + &END RESTRAINT + &SPHERE_SAMPLING + RMAX 2.5 + RMIN 2.1 + &END SPHERE_SAMPLING + &END RESP + &END PROPERTIES &SUBSYS &CELL ABC 16.0 16.0 16.0 PERIODIC XYZ &END CELL &COORD -C -0.0458 0.6537 0.0000 -O -0.0458 -0.7445 0.0000 -H -1.0815 0.9731 0.0000 -H 0.4413 1.0630 0.8859 -H 0.4413 1.0630 -0.8859 -H 0.8395 -1.0657 0.0000 + C -0.0458 0.6537 0.0000 + O -0.0458 -0.7445 0.0000 + H -1.0815 0.9731 0.0000 + H 0.4413 1.0630 0.8859 + H 0.4413 1.0630 -0.8859 + H 0.8395 -1.0657 0.0000 &END COORD &KIND C BASIS_SET DZVP-GTH-BLYP @@ -57,37 +91,4 @@ H 0.8395 -1.0657 0.0000 POTENTIAL GTH-BLYP-q1 &END KIND &END SUBSYS - &PROPERTIES - &RESP - &SPHERE_SAMPLING - RMIN 2.1 - RMAX 2.5 - &END - STRIDE 3 - ! fix methyl carbons to be equivalent - &CONSTRAINT - ATOM_LIST 3 4 - ATOM_COEF 1.0 -1.0 - TARGET 0.0 - &END - &CONSTRAINT - ATOM_LIST 3 5 - ATOM_COEF 1.0 -1.0 - TARGET 0.0 - &END - ! restraint the value of the carbon to its DDAPC value - &RESTRAINT - ATOM_LIST 1 - ATOM_COEF 1.0 - TARGET 0.569796 - STRENGTH 0.0001 - &END - &END - &FIT_CHARGE - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT CH3OH - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-properties/resp/CH3OH_periodic_repeat.inp b/tests/QS/regtest-properties/resp/CH3OH_periodic_repeat.inp index 0ddcf70c2c..978b307ecb 100644 --- a/tests/QS/regtest-properties/resp/CH3OH_periodic_repeat.inp +++ b/tests/QS/regtest-properties/resp/CH3OH_periodic_repeat.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH3OH +&END GLOBAL + ! ! increase cutoff and max_scf for an example of resp fitting ! @@ -9,6 +14,10 @@ &MGRID CUTOFF 20 &END MGRID + &POISSON + PERIODIC XYZ + PSOLVER PERIODIC + &END POISSON &QS EPS_DEFAULT 1.0E-12 &END QS @@ -18,35 +27,49 @@ MAX_SCF 1 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 + ENERGY_GAP 0.001 + PRECONDITIONER FULL_ALL &END OT &END SCF &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC XYZ - PSOLVER PERIODIC - &END &END DFT + &PROPERTIES + &RESP + STRIDE 3 + USE_REPEAT_METHOD + ! fix methyl carbons to be equivalent + &CONSTRAINT + ATOM_LIST 3 4 5 + EQUAL_CHARGES + &END CONSTRAINT + &PRINT + &COORD_FIT_POINTS + &END COORD_FIT_POINTS + &V_RESP_CUBE + &END V_RESP_CUBE + &END PRINT + &SPHERE_SAMPLING + AUTO_RMAX_SCALE 2.0 + AUTO_RMIN_SCALE 1.0 + AUTO_VDW_RADII_TABLE UFF + &END SPHERE_SAMPLING + &END RESP + &END PROPERTIES &SUBSYS &CELL ABC 16.0 16.0 16.0 PERIODIC XYZ &END CELL - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &COORD -C -0.0458 0.6537 0.0000 -O -0.0458 -0.7445 0.0000 -H -1.0815 0.9731 0.0000 -H 0.4413 1.0630 0.8859 -H 0.4413 1.0630 -0.8859 -H 0.8395 -1.0657 0.0000 + C -0.0458 0.6537 0.0000 + O -0.0458 -0.7445 0.0000 + H -1.0815 0.9731 0.0000 + H 0.4413 1.0630 0.8859 + H 0.4413 1.0630 -0.8859 + H 0.8395 -1.0657 0.0000 &END COORD &KIND C BASIS_SET DZVP-GTH-BLYP @@ -60,31 +83,9 @@ H 0.8395 -1.0657 0.0000 BASIS_SET DZVP-GTH-BLYP POTENTIAL GTH-BLYP-q1 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PROPERTIES - &RESP - USE_REPEAT_METHOD - &SPHERE_SAMPLING - AUTO_VDW_RADII_TABLE UFF - AUTO_RMIN_SCALE 1.0 - AUTO_RMAX_SCALE 2.0 - &END - STRIDE 3 - ! fix methyl carbons to be equivalent - &CONSTRAINT - ATOM_LIST 3 4 5 - EQUAL_CHARGES - &END - &PRINT - &COORD_FIT_POINTS - &END - &V_RESP_CUBE - &END - &END - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT CH3OH - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-properties/resp/graphite.inp b/tests/QS/regtest-properties/resp/graphite.inp index b646fb20d9..30475c55dc 100644 --- a/tests/QS/regtest-properties/resp/graphite.inp +++ b/tests/QS/regtest-properties/resp/graphite.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT graphite +&END GLOBAL + ! ! increase cutoff and max_scf for an example of resp fitting ! @@ -9,6 +14,10 @@ &MGRID CUTOFF 20 &END MGRID + &POISSON + PERIODIC XYZ + PSOLVER PERIODIC + &END POISSON &QS EPS_DEFAULT 1.0E-12 &END QS @@ -22,11 +31,18 @@ &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC XYZ - PSOLVER PERIODIC - &END &END DFT + &PROPERTIES + &RESP + STRIDE 3 + &SLAB_SAMPLING + ATOM_LIST 1..8 + LENGTH 1.0 + RANGE 1.0 3.0 + SURF_DIRECTION Z + &END SLAB_SAMPLING + &END RESP + &END PROPERTIES &SUBSYS &CELL ABC 4.92 4.92 8.0 @@ -34,33 +50,18 @@ PERIODIC XYZ &END CELL &COORD -C 0.000000 0.000000 0.000000 -C 1.230000 -0.710100 0.000000 -C 2.460000 0.000000 0.000000 -C 3.690000 -0.710100 0.000000 -C 1.230000 2.129900 0.000000 -C 2.460000 1.419800 0.000000 -C 3.690000 2.129900 0.000000 -C 4.920000 1.419800 0.000000 + C 0.000000 0.000000 0.000000 + C 1.230000 -0.710100 0.000000 + C 2.460000 0.000000 0.000000 + C 3.690000 -0.710100 0.000000 + C 1.230000 2.129900 0.000000 + C 2.460000 1.419800 0.000000 + C 3.690000 2.129900 0.000000 + C 4.920000 1.419800 0.000000 &END COORD &KIND C BASIS_SET DZVP-GTH-BLYP POTENTIAL GTH-BLYP-q4 &END KIND &END SUBSYS - &PROPERTIES - &RESP - STRIDE 3 - &SLAB_SAMPLING - RANGE 1.0 3.0 - LENGTH 1.0 - ATOM_LIST 1..8 - SURF_DIRECTION Z - &END - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT graphite - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-properties/resp/graphite_REPEAT.inp b/tests/QS/regtest-properties/resp/graphite_REPEAT.inp index c232f6b1a6..d28fb3cec2 100644 --- a/tests/QS/regtest-properties/resp/graphite_REPEAT.inp +++ b/tests/QS/regtest-properties/resp/graphite_REPEAT.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT graphite +&END GLOBAL + ! ! increase cutoff and max_scf for an example of resp fitting ! @@ -9,6 +14,10 @@ &MGRID CUTOFF 20 &END MGRID + &POISSON + PERIODIC XYZ + PSOLVER PERIODIC + &END POISSON &QS EPS_DEFAULT 1.0E-12 &END QS @@ -22,11 +31,19 @@ &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC XYZ - PSOLVER PERIODIC - &END &END DFT + &PROPERTIES + &RESP + STRIDE 3 + USE_REPEAT_METHOD + &SLAB_SAMPLING + ATOM_LIST 1..8 + LENGTH 1.0 + RANGE 1.0 3.0 + SURF_DIRECTION Z + &END SLAB_SAMPLING + &END RESP + &END PROPERTIES &SUBSYS &CELL ABC 4.92 4.92 8.0 @@ -34,34 +51,18 @@ PERIODIC XYZ &END CELL &COORD -C 0.000000 0.000000 0.000000 -C 1.230000 -0.710100 0.000000 -C 2.460000 0.000000 0.000000 -C 3.690000 -0.710100 0.000000 -C 1.230000 2.129900 0.000000 -C 2.460000 1.419800 0.000000 -C 3.690000 2.129900 0.000000 -C 4.920000 1.419800 0.000000 + C 0.000000 0.000000 0.000000 + C 1.230000 -0.710100 0.000000 + C 2.460000 0.000000 0.000000 + C 3.690000 -0.710100 0.000000 + C 1.230000 2.129900 0.000000 + C 2.460000 1.419800 0.000000 + C 3.690000 2.129900 0.000000 + C 4.920000 1.419800 0.000000 &END COORD &KIND C BASIS_SET DZVP-GTH-BLYP POTENTIAL GTH-BLYP-q4 &END KIND &END SUBSYS - &PROPERTIES - &RESP - STRIDE 3 - USE_REPEAT_METHOD - &SLAB_SAMPLING - RANGE 1.0 3.0 - LENGTH 1.0 - ATOM_LIST 1..8 - SURF_DIRECTION Z - &END - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT graphite - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_cuboidal.inp b/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_cuboidal.inp index 46020dfb30..27a2dd4c91 100644 --- a/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_cuboidal.inp +++ b/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_cuboidal.inp @@ -4,11 +4,10 @@ @SET OT 1 @SET LS off @SET RST off - &GLOBAL - PROJECT Ar_mixed_cuboidal - RUN_TYPE ENERGY PRINT_LEVEL MEDIUM + PROJECT Ar_mixed_cuboidal + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL @@ -16,27 +15,45 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN off + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES off + S_PRECONDITIONER NONE + &END LS_SCF + &MGRID + CUTOFF 100 + NGRIDS 4 + &RS_GRID + DISTRIBUTION_TYPE DISTRIBUTED + &END RS_GRID + &END MGRID &POISSON POISSON_SOLVER ${PS} &IMPLICIT BOUNDARY_CONDITIONS ${BC} - MAX_ITER 300 - TOL 1.0E-6 + MAX_ITER 300 OR_PARAMETER 1.0 + TOL 1.0E-6 &DIELECTRIC - DIELECTRIC_CONSTANT 1.50 - RHO_MIN 1.0E-4 - RHO_MAX 1.0E-3 DERIVATIVE_METHOD cd7 + DIELECTRIC_CONSTANT 1.50 + RHO_MAX 1.0E-3 + RHO_MIN 1.0E-4 &END DIELECTRIC &DIRICHLET_BC &AA_CUBOIDAL - v_D 0.01 - X_xtnt 0.5 2.5 - Y_xtnt 0.5 7.5 - Z_xtnt 0.5 7.5 - n_prtn 1 1 1 - smoothing_width 0.2 + N_PRTN 1 1 1 + SMOOTHING_WIDTH 0.2 + V_D 0.01 + X_XTNT 0.5 2.5 + Y_XTNT 0.5 7.5 + Z_XTNT 0.5 7.5 &END AA_CUBOIDAL &END DIRICHLET_BC &END IMPLICIT @@ -47,8 +64,8 @@ STRIDE 1 1 1 &END DIELECTRIC_CUBE &DIRICHLET_BC_CUBE off - TILE_CUBES .false. STRIDE 1 1 1 + TILE_CUBES .false. &END DIRICHLET_BC_CUBE &DIRICHLET_CSTR_CHARGE_CUBE off STRIDE 1 1 1 @@ -58,13 +75,6 @@ STRIDE 1 1 1 &END V_HARTREE_CUBE &END PRINT - &MGRID - CUTOFF 100 - NGRIDS 4 - &RS_GRID - DISTRIBUTION_TYPE DISTRIBUTED - &END RS_GRID - &END MGRID &QS EPS_DEFAULT 1.0E-10 LS_SCF ${LS} @@ -73,39 +83,28 @@ BASIC_SPATIAL_OPTIMIZATION .TRUE. &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 30 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-7 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES off - PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 - &END LS_SCF &SCF - @IF ${Diag} - SCF_GUESS ATOMIC - MAX_SCF 300 - EPS_SCF 1.0E-5 - &MIXING - ALPHA 0.2 - &END MIXING - @ENDIF - @IF ${OT} - SCF_GUESS ATOMIC - MAX_SCF 31 - EPS_SCF 1.0E-5 - &OT - MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE_INVERSE - &END OT - &OUTER_SCF - MAX_SCF 50 - EPS_SCF 1.0E-5 - &END OUTER_SCF - @ENDIF +@IF ${Diag} + SCF_GUESS ATOMIC + MAX_SCF 300 + EPS_SCF 1.0E-5 + &MIXING + ALPHA 0.2 + &END MIXING +@ENDIF +@IF ${OT} + SCF_GUESS ATOMIC + MAX_SCF 31 + EPS_SCF 1.0E-5 + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-5 + MAX_SCF 50 + &END OUTER_SCF +@ENDIF &PRINT &RESTART ${RST} BACKUP_COPIES 0 @@ -125,7 +124,7 @@ ABC 8.0 8.0 8.0 &END CELL &COORD - Ar 4.0000000000 4.0000000000 4.0000000000 + Ar 4.0000000000 4.0000000000 4.0000000000 &END COORD &KIND Ar BASIS_SET DZVP-MOLOPT-SR-GTH diff --git a/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_cylindrical.inp b/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_cylindrical.inp index 9b91236c5d..8e95d426a2 100644 --- a/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_cylindrical.inp +++ b/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_cylindrical.inp @@ -4,11 +4,10 @@ @SET OT 1 @SET LS off @SET RST off - &GLOBAL - PROJECT Ar_mixed_cylindrical - RUN_TYPE ENERGY PRINT_LEVEL MEDIUM + PROJECT Ar_mixed_cylindrical + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL @@ -16,32 +15,50 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN off + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES off + S_PRECONDITIONER NONE + &END LS_SCF + &MGRID + CUTOFF 100 + NGRIDS 4 + &RS_GRID + DISTRIBUTION_TYPE DISTRIBUTED + &END RS_GRID + &END MGRID &POISSON POISSON_SOLVER ${PS} &IMPLICIT BOUNDARY_CONDITIONS ${BC} - MAX_ITER 300 - TOL 1.0E-6 + MAX_ITER 300 OR_PARAMETER 1.0 + TOL 1.0E-6 &DIELECTRIC - DIELECTRIC_CONSTANT 1.50 - RHO_MIN 1.0E-4 - RHO_MAX 1.0E-3 DERIVATIVE_METHOD cd3 + DIELECTRIC_CONSTANT 1.50 + RHO_MAX 1.0E-3 + RHO_MIN 1.0E-4 &END DIELECTRIC &DIRICHLET_BC &AA_CYLINDRICAL - v_D 0.01 - parallel_axis X - xtnt 0.5 7.5 - base_center 4.0 4.0 - base_radius 3.5 - apx_type INSCRIBED - n_sides 6 - n_prtn 1 1 - thickness 0.45 - smoothing_width 0.08 - delta_alpha 0.12 + APX_TYPE INSCRIBED + BASE_CENTER 4.0 4.0 + BASE_RADIUS 3.5 + DELTA_ALPHA 0.12 + N_PRTN 1 1 + N_SIDES 6 + PARALLEL_AXIS X + SMOOTHING_WIDTH 0.08 + THICKNESS 0.45 + V_D 0.01 + XTNT 0.5 7.5 &END AA_CYLINDRICAL &END DIRICHLET_BC &END IMPLICIT @@ -52,8 +69,8 @@ STRIDE 1 1 1 &END DIELECTRIC_CUBE &DIRICHLET_BC_CUBE off - TILE_CUBES .false. STRIDE 1 1 1 + TILE_CUBES .false. &END DIRICHLET_BC_CUBE &DIRICHLET_CSTR_CHARGE_CUBE off STRIDE 1 1 1 @@ -63,13 +80,6 @@ STRIDE 1 1 1 &END V_HARTREE_CUBE &END PRINT - &MGRID - CUTOFF 100 - NGRIDS 4 - &RS_GRID - DISTRIBUTION_TYPE DISTRIBUTED - &END RS_GRID - &END MGRID &QS EPS_DEFAULT 1.0E-10 LS_SCF ${LS} @@ -78,39 +88,28 @@ BASIC_SPATIAL_OPTIMIZATION .TRUE. &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 30 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-7 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES off - PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 - &END LS_SCF &SCF - @IF ${Diag} - SCF_GUESS ATOMIC - MAX_SCF 300 - EPS_SCF 1.0E-5 - &MIXING - ALPHA 0.2 - &END MIXING - @ENDIF - @IF ${OT} - SCF_GUESS ATOMIC - MAX_SCF 31 - EPS_SCF 1.0E-5 - &OT - MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE_INVERSE - &END OT - &OUTER_SCF - MAX_SCF 50 - EPS_SCF 1.0E-5 - &END OUTER_SCF - @ENDIF +@IF ${Diag} + SCF_GUESS ATOMIC + MAX_SCF 300 + EPS_SCF 1.0E-5 + &MIXING + ALPHA 0.2 + &END MIXING +@ENDIF +@IF ${OT} + SCF_GUESS ATOMIC + MAX_SCF 31 + EPS_SCF 1.0E-5 + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-5 + MAX_SCF 50 + &END OUTER_SCF +@ENDIF &PRINT &RESTART ${RST} BACKUP_COPIES 0 @@ -130,7 +129,7 @@ ABC 8.0 8.0 8.0 &END CELL &COORD - Ar 4.0000000000 4.0000000000 4.0000000000 + Ar 4.0000000000 4.0000000000 4.0000000000 &END COORD &KIND Ar BASIS_SET DZVP-MOLOPT-SR-GTH diff --git a/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_periodic_aa_planar.inp b/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_periodic_aa_planar.inp index 3c86cc964e..4220d99eb4 100644 --- a/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_periodic_aa_planar.inp +++ b/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_periodic_aa_planar.inp @@ -4,11 +4,10 @@ @SET OT 1 @SET LS off @SET RST off - &GLOBAL - PROJECT Ar_mixed_periodic_aa_planar - RUN_TYPE ENERGY PRINT_LEVEL MEDIUM + PROJECT Ar_mixed_periodic_aa_planar + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL @@ -16,30 +15,48 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN off + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES off + S_PRECONDITIONER NONE + &END LS_SCF + &MGRID + CUTOFF 200 + NGRIDS 4 + &RS_GRID + DISTRIBUTION_TYPE DISTRIBUTED + &END RS_GRID + &END MGRID &POISSON POISSON_SOLVER ${PS} &IMPLICIT BOUNDARY_CONDITIONS ${BC} - MAX_ITER 300 - TOL 1.0E-8 + MAX_ITER 300 OR_PARAMETER 1.0 + TOL 1.0E-8 &DIELECTRIC - DIELECTRIC_CONSTANT 1.50 - RHO_MIN 1.0E-4 - RHO_MAX 1.0E-3 DERIVATIVE_METHOD cd5 + DIELECTRIC_CONSTANT 1.50 + RHO_MAX 1.0E-3 + RHO_MIN 1.0E-4 &END DIELECTRIC &DIRICHLET_BC VERBOSE_OUTPUT .false. &AA_PLANAR - v_D 0.01 - PARALLEL_PLANE XY INTERCEPT 7.5 - X_xtnt 0.5 7.5 - Y_xtnt 0.5 7.5 - n_prtn 2 2 - thickness 0.7 - smoothing_width 0.1 + N_PRTN 2 2 + PARALLEL_PLANE XY + SMOOTHING_WIDTH 0.1 + THICKNESS 0.7 + V_D 0.01 + X_XTNT 0.5 7.5 + Y_XTNT 0.5 7.5 &END AA_PLANAR &END DIRICHLET_BC &END IMPLICIT @@ -50,8 +67,8 @@ STRIDE 1 1 1 &END DIELECTRIC_CUBE &DIRICHLET_BC_CUBE off - TILE_CUBES .false. STRIDE 1 1 1 + TILE_CUBES .false. &END DIRICHLET_BC_CUBE &DIRICHLET_CSTR_CHARGE_CUBE off STRIDE 1 1 1 @@ -61,13 +78,6 @@ STRIDE 1 1 1 &END V_HARTREE_CUBE &END PRINT - &MGRID - CUTOFF 200 - NGRIDS 4 - &RS_GRID - DISTRIBUTION_TYPE DISTRIBUTED - &END RS_GRID - &END MGRID &QS EPS_DEFAULT 1.0E-10 LS_SCF ${LS} @@ -76,39 +86,28 @@ BASIC_SPATIAL_OPTIMIZATION .TRUE. &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 30 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-7 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES off - PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 - &END LS_SCF &SCF - @IF ${Diag} - SCF_GUESS ATOMIC - MAX_SCF 300 - EPS_SCF 1.0E-5 - &MIXING - ALPHA 0.2 - &END MIXING - @ENDIF - @IF ${OT} - SCF_GUESS ATOMIC - MAX_SCF 31 - EPS_SCF 1.0E-5 - &OT - MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE_INVERSE - &END OT - &OUTER_SCF - MAX_SCF 50 - EPS_SCF 1.0E-5 - &END OUTER_SCF - @ENDIF +@IF ${Diag} + SCF_GUESS ATOMIC + MAX_SCF 300 + EPS_SCF 1.0E-5 + &MIXING + ALPHA 0.2 + &END MIXING +@ENDIF +@IF ${OT} + SCF_GUESS ATOMIC + MAX_SCF 31 + EPS_SCF 1.0E-5 + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-5 + MAX_SCF 50 + &END OUTER_SCF +@ENDIF &PRINT &RESTART ${RST} BACKUP_COPIES 0 @@ -128,7 +127,7 @@ ABC 8.0 8.0 8.0 &END CELL &COORD - Ar 4.0000000000 4.0000000000 4.0000000000 + Ar 4.0000000000 4.0000000000 4.0000000000 &END COORD &KIND Ar BASIS_SET DZVP-MOLOPT-SR-GTH diff --git a/tests/QS/regtest-ps-implicit-1-1/Ar_neumann_x_periodic_yz.inp b/tests/QS/regtest-ps-implicit-1-1/Ar_neumann_x_periodic_yz.inp index c61869f50e..9a1705ea9d 100644 --- a/tests/QS/regtest-ps-implicit-1-1/Ar_neumann_x_periodic_yz.inp +++ b/tests/QS/regtest-ps-implicit-1-1/Ar_neumann_x_periodic_yz.inp @@ -4,11 +4,10 @@ @SET OT 1 @SET LS off @SET RST off - &GLOBAL - PROJECT Ar_neumann_x_periodic_yz - RUN_TYPE ENERGY PRINT_LEVEL MEDIUM + PROJECT Ar_neumann_x_periodic_yz + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL @@ -16,19 +15,37 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN off + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES off + S_PRECONDITIONER NONE + &END LS_SCF + &MGRID + CUTOFF 100 + NGRIDS 4 + &RS_GRID + DISTRIBUTION_TYPE DISTRIBUTED + &END RS_GRID + &END MGRID &POISSON POISSON_SOLVER ${PS} &IMPLICIT BOUNDARY_CONDITIONS ${BC} - MAX_ITER 300 - TOL 1.0E-6 + MAX_ITER 300 + NEUMANN_DIRECTIONS X OR_PARAMETER 1.0 - NEUMANN_DIRECTIONS X + TOL 1.0E-6 &DIELECTRIC - DIELECTRIC_CONSTANT 1.50 - RHO_MIN 1.0E-4 - RHO_MAX 1.0E-3 DERIVATIVE_METHOD cd7 + DIELECTRIC_CONSTANT 1.50 + RHO_MAX 1.0E-3 + RHO_MIN 1.0E-4 &END DIELECTRIC &END IMPLICIT &END POISSON @@ -42,13 +59,6 @@ STRIDE 1 1 1 &END V_HARTREE_CUBE &END PRINT - &MGRID - CUTOFF 100 - NGRIDS 4 - &RS_GRID - DISTRIBUTION_TYPE DISTRIBUTED - &END RS_GRID - &END MGRID &QS EPS_DEFAULT 1.0E-10 LS_SCF ${LS} @@ -57,39 +67,28 @@ BASIC_SPATIAL_OPTIMIZATION .TRUE. &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 30 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-7 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES off - PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 - &END LS_SCF &SCF - @IF ${Diag} - SCF_GUESS ATOMIC - MAX_SCF 300 - EPS_SCF 1.0E-5 - &MIXING - ALPHA 0.2 - &END MIXING - @ENDIF - @IF ${OT} - SCF_GUESS ATOMIC - MAX_SCF 31 - EPS_SCF 1.0E-5 - &OT - MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE_INVERSE - &END OT - &OUTER_SCF - MAX_SCF 50 - EPS_SCF 1.0E-5 - &END OUTER_SCF - @ENDIF +@IF ${Diag} + SCF_GUESS ATOMIC + MAX_SCF 300 + EPS_SCF 1.0E-5 + &MIXING + ALPHA 0.2 + &END MIXING +@ENDIF +@IF ${OT} + SCF_GUESS ATOMIC + MAX_SCF 31 + EPS_SCF 1.0E-5 + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-5 + MAX_SCF 50 + &END OUTER_SCF +@ENDIF &PRINT &RESTART ${RST} BACKUP_COPIES 0 @@ -109,7 +108,7 @@ ABC 7.0 7.0 7.0 &END CELL &COORD - Ar 3.5000000000 3.5000000000 3.5000000000 + Ar 3.5000000000 3.5000000000 3.5000000000 &END COORD &KIND Ar BASIS_SET DZVP-MOLOPT-SR-GTH diff --git a/tests/QS/regtest-ps-implicit-1-1/Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp b/tests/QS/regtest-ps-implicit-1-1/Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp index 5084f19f39..9955c0e2a3 100644 --- a/tests/QS/regtest-ps-implicit-1-1/Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp +++ b/tests/QS/regtest-ps-implicit-1-1/Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp @@ -4,11 +4,10 @@ @SET OT 1 @SET LS off @SET RST off - &GLOBAL - PROJECT Ar_neumann_yz_periodic_x_dirichlet_xaacyl - RUN_TYPE ENERGY PRINT_LEVEL MEDIUM + PROJECT Ar_neumann_yz_periodic_x_dirichlet_xaacyl + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL @@ -16,33 +15,51 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN off + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES off + S_PRECONDITIONER NONE + &END LS_SCF + &MGRID + CUTOFF 80 + NGRIDS 4 + &RS_GRID + DISTRIBUTION_TYPE DISTRIBUTED + &END RS_GRID + &END MGRID &POISSON POISSON_SOLVER ${PS} &IMPLICIT BOUNDARY_CONDITIONS ${BC} - MAX_ITER 300 - TOL 1.0E-6 + MAX_ITER 300 + NEUMANN_DIRECTIONS YZ OR_PARAMETER 1.0 - NEUMANN_DIRECTIONS YZ + TOL 1.0E-6 &DIELECTRIC - DIELECTRIC_CONSTANT 1.50 - RHO_MIN 1.0E-4 - RHO_MAX 1.0E-3 DERIVATIVE_METHOD cd3 + DIELECTRIC_CONSTANT 1.50 + RHO_MAX 1.0E-3 + RHO_MIN 1.0E-4 &END DIELECTRIC &DIRICHLET_BC &AA_CYLINDRICAL - v_D 0.01 - parallel_axis X - xtnt 0.5 7.5 - base_center 4.0 4.0 - base_radius 3.5 - apx_type INSCRIBED - n_sides 6 - n_prtn 1 1 - thickness 0.45 - smoothing_width 0.08 - delta_alpha 0.12 + APX_TYPE INSCRIBED + BASE_CENTER 4.0 4.0 + BASE_RADIUS 3.5 + DELTA_ALPHA 0.12 + N_PRTN 1 1 + N_SIDES 6 + PARALLEL_AXIS X + SMOOTHING_WIDTH 0.08 + THICKNESS 0.45 + V_D 0.01 + XTNT 0.5 7.5 &END AA_CYLINDRICAL &END DIRICHLET_BC &END IMPLICIT @@ -53,8 +70,8 @@ STRIDE 1 1 1 &END DIELECTRIC_CUBE &DIRICHLET_BC_CUBE off - TILE_CUBES .false. STRIDE 1 1 1 + TILE_CUBES .false. &END DIRICHLET_BC_CUBE &DIRICHLET_CSTR_CHARGE_CUBE off STRIDE 1 1 1 @@ -64,13 +81,6 @@ STRIDE 1 1 1 &END V_HARTREE_CUBE &END PRINT - &MGRID - CUTOFF 80 - NGRIDS 4 - &RS_GRID - DISTRIBUTION_TYPE DISTRIBUTED - &END RS_GRID - &END MGRID &QS EPS_DEFAULT 1.0E-10 LS_SCF ${LS} @@ -79,39 +89,28 @@ BASIC_SPATIAL_OPTIMIZATION .TRUE. &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 30 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-7 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES off - PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 - &END LS_SCF &SCF - @IF ${Diag} - SCF_GUESS ATOMIC - MAX_SCF 300 - EPS_SCF 1.0E-5 - &MIXING - ALPHA 0.2 - &END MIXING - @ENDIF - @IF ${OT} - SCF_GUESS ATOMIC - MAX_SCF 31 - EPS_SCF 1.0E-5 - &OT - MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE_INVERSE - &END OT - &OUTER_SCF - MAX_SCF 50 - EPS_SCF 1.0E-5 - &END OUTER_SCF - @ENDIF +@IF ${Diag} + SCF_GUESS ATOMIC + MAX_SCF 300 + EPS_SCF 1.0E-5 + &MIXING + ALPHA 0.2 + &END MIXING +@ENDIF +@IF ${OT} + SCF_GUESS ATOMIC + MAX_SCF 31 + EPS_SCF 1.0E-5 + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-5 + MAX_SCF 50 + &END OUTER_SCF +@ENDIF &PRINT &RESTART ${RST} BACKUP_COPIES 0 @@ -131,7 +130,7 @@ ABC 8.0 8.0 8.0 &END CELL &COORD - Ar 4.0000000000 4.0000000000 4.0000000000 + Ar 4.0000000000 4.0000000000 4.0000000000 &END COORD &KIND Ar BASIS_SET DZVP-MOLOPT-SR-GTH diff --git a/tests/QS/regtest-ps-implicit-1-1/Ar_neumann_z_periodic_xy.inp b/tests/QS/regtest-ps-implicit-1-1/Ar_neumann_z_periodic_xy.inp index 4f4c5bd61c..2e85872112 100644 --- a/tests/QS/regtest-ps-implicit-1-1/Ar_neumann_z_periodic_xy.inp +++ b/tests/QS/regtest-ps-implicit-1-1/Ar_neumann_z_periodic_xy.inp @@ -4,11 +4,10 @@ @SET OT 1 @SET LS off @SET RST off - &GLOBAL - PROJECT Ar_neumann_z_periodic_xy - RUN_TYPE ENERGY PRINT_LEVEL MEDIUM + PROJECT Ar_neumann_z_periodic_xy + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL @@ -16,19 +15,37 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN off + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES off + S_PRECONDITIONER NONE + &END LS_SCF + &MGRID + CUTOFF 100 + NGRIDS 4 + &RS_GRID + DISTRIBUTION_TYPE DISTRIBUTED + &END RS_GRID + &END MGRID &POISSON POISSON_SOLVER ${PS} &IMPLICIT BOUNDARY_CONDITIONS ${BC} - MAX_ITER 300 - TOL 1.0E-6 + MAX_ITER 300 + NEUMANN_DIRECTIONS Z OR_PARAMETER 1.0 - NEUMANN_DIRECTIONS Z + TOL 1.0E-6 &DIELECTRIC - DIELECTRIC_CONSTANT 1.50 - RHO_MIN 1.0E-4 - RHO_MAX 1.0E-3 DERIVATIVE_METHOD cd7 + DIELECTRIC_CONSTANT 1.50 + RHO_MAX 1.0E-3 + RHO_MIN 1.0E-4 &END DIELECTRIC &END IMPLICIT &END POISSON @@ -42,13 +59,6 @@ STRIDE 1 1 1 &END V_HARTREE_CUBE &END PRINT - &MGRID - CUTOFF 100 - NGRIDS 4 - &RS_GRID - DISTRIBUTION_TYPE DISTRIBUTED - &END RS_GRID - &END MGRID &QS EPS_DEFAULT 1.0E-10 LS_SCF ${LS} @@ -57,39 +67,28 @@ BASIC_SPATIAL_OPTIMIZATION .TRUE. &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 30 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-7 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES off - PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 - &END LS_SCF &SCF - @IF ${Diag} - SCF_GUESS ATOMIC - MAX_SCF 300 - EPS_SCF 1.0E-5 - &MIXING - ALPHA 0.2 - &END MIXING - @ENDIF - @IF ${OT} - SCF_GUESS ATOMIC - MAX_SCF 31 - EPS_SCF 1.0E-5 - &OT - MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE_INVERSE - &END OT - &OUTER_SCF - MAX_SCF 50 - EPS_SCF 1.0E-5 - &END OUTER_SCF - @ENDIF +@IF ${Diag} + SCF_GUESS ATOMIC + MAX_SCF 300 + EPS_SCF 1.0E-5 + &MIXING + ALPHA 0.2 + &END MIXING +@ENDIF +@IF ${OT} + SCF_GUESS ATOMIC + MAX_SCF 31 + EPS_SCF 1.0E-5 + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-5 + MAX_SCF 50 + &END OUTER_SCF +@ENDIF &PRINT &RESTART ${RST} BACKUP_COPIES 0 @@ -109,7 +108,7 @@ ABC 7.0 7.0 7.0 &END CELL &COORD - Ar 3.5000000000 3.5000000000 3.5000000000 + Ar 3.5000000000 3.5000000000 3.5000000000 &END COORD &KIND Ar BASIS_SET DZVP-MOLOPT-SR-GTH diff --git a/tests/QS/regtest-ps-implicit-1-1/Ar_periodic.inp b/tests/QS/regtest-ps-implicit-1-1/Ar_periodic.inp index f7b6cf6bb0..e10a305b3c 100644 --- a/tests/QS/regtest-ps-implicit-1-1/Ar_periodic.inp +++ b/tests/QS/regtest-ps-implicit-1-1/Ar_periodic.inp @@ -4,11 +4,10 @@ @SET OT 1 @SET LS off @SET RST off - &GLOBAL - PROJECT Ar_periodic - RUN_TYPE ENERGY PRINT_LEVEL MEDIUM + PROJECT Ar_periodic + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL @@ -16,18 +15,36 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN off + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES off + S_PRECONDITIONER NONE + &END LS_SCF + &MGRID + CUTOFF 200 + NGRIDS 4 + &RS_GRID + DISTRIBUTION_TYPE DISTRIBUTED + &END RS_GRID + &END MGRID &POISSON POISSON_SOLVER ${PS} &IMPLICIT BOUNDARY_CONDITIONS ${BC} - MAX_ITER 300 - TOL 1.0E-8 + MAX_ITER 300 OR_PARAMETER 1.0 + TOL 1.0E-8 &DIELECTRIC - DIELECTRIC_CONSTANT 1.50 - RHO_MIN 1.0E-4 - RHO_MAX 1.0E-3 DERIVATIVE_METHOD fft_use_deps + DIELECTRIC_CONSTANT 1.50 + RHO_MAX 1.0E-3 + RHO_MIN 1.0E-4 &END DIELECTRIC &END IMPLICIT &END POISSON @@ -41,13 +58,6 @@ STRIDE 1 1 1 &END V_HARTREE_CUBE &END PRINT - &MGRID - CUTOFF 200 - NGRIDS 4 - &RS_GRID - DISTRIBUTION_TYPE DISTRIBUTED - &END RS_GRID - &END MGRID &QS EPS_DEFAULT 1.0E-10 LS_SCF ${LS} @@ -56,39 +66,28 @@ BASIC_SPATIAL_OPTIMIZATION .TRUE. &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 30 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-7 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES off - PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 - &END LS_SCF &SCF - @IF ${Diag} - SCF_GUESS ATOMIC - MAX_SCF 300 - EPS_SCF 1.0E-5 - &MIXING - ALPHA 0.2 - &END MIXING - @ENDIF - @IF ${OT} - SCF_GUESS ATOMIC - MAX_SCF 31 - EPS_SCF 1.0E-6 - &OT - MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE_INVERSE - &END OT - &OUTER_SCF - MAX_SCF 50 - EPS_SCF 1.0E-6 - &END OUTER_SCF - @ENDIF +@IF ${Diag} + SCF_GUESS ATOMIC + MAX_SCF 300 + EPS_SCF 1.0E-5 + &MIXING + ALPHA 0.2 + &END MIXING +@ENDIF +@IF ${OT} + SCF_GUESS ATOMIC + MAX_SCF 31 + EPS_SCF 1.0E-6 + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 50 + &END OUTER_SCF +@ENDIF &PRINT &RESTART ${RST} BACKUP_COPIES 0 @@ -108,7 +107,7 @@ ABC 8.0 8.0 8.0 &END CELL &COORD - Ar 4.0000000000 4.0000000000 4.0000000000 + Ar 4.0000000000 4.0000000000 4.0000000000 &END COORD &KIND Ar BASIS_SET DZVP-MOLOPT-SR-GTH diff --git a/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cuboidal.inp b/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cuboidal.inp index 10b6495d6d..78bff07c64 100644 --- a/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cuboidal.inp +++ b/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cuboidal.inp @@ -4,11 +4,10 @@ @SET OT 1 @SET LS off @SET RST off - &GLOBAL - PROJECT Ar_mixed_periodic_cuboidal - RUN_TYPE ENERGY PRINT_LEVEL MEDIUM + PROJECT Ar_mixed_periodic_cuboidal + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL @@ -16,27 +15,45 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN off + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES off + S_PRECONDITIONER NONE + &END LS_SCF + &MGRID + CUTOFF 200 + NGRIDS 4 + &RS_GRID + DISTRIBUTION_TYPE DISTRIBUTED + &END RS_GRID + &END MGRID &POISSON POISSON_SOLVER ${PS} &IMPLICIT BOUNDARY_CONDITIONS ${BC} - MAX_ITER 300 - TOL 1.0E-8 + MAX_ITER 300 OR_PARAMETER 1.0 + TOL 1.0E-8 &DIELECTRIC - DIELECTRIC_CONSTANT 1.50 - RHO_MIN 1.0E-4 - RHO_MAX 1.0E-3 DERIVATIVE_METHOD cd5 + DIELECTRIC_CONSTANT 1.50 + RHO_MAX 1.0E-3 + RHO_MIN 1.0E-4 &END DIELECTRIC &DIRICHLET_BC &AA_CUBOIDAL - v_D 0.01 - X_xtnt 0.5 2.5 - Y_xtnt 0.5 7.5 - Z_xtnt 0.5 7.5 - n_prtn 3 2 1 - smoothing_width 0.1 + N_PRTN 3 2 1 + SMOOTHING_WIDTH 0.1 + V_D 0.01 + X_XTNT 0.5 2.5 + Y_XTNT 0.5 7.5 + Z_XTNT 0.5 7.5 &END AA_CUBOIDAL &END DIRICHLET_BC &END IMPLICIT @@ -47,8 +64,8 @@ STRIDE 1 1 1 &END DIELECTRIC_CUBE &DIRICHLET_BC_CUBE off - TILE_CUBES .false. STRIDE 1 1 1 + TILE_CUBES .false. &END DIRICHLET_BC_CUBE &DIRICHLET_CSTR_CHARGE_CUBE off STRIDE 1 1 1 @@ -58,13 +75,6 @@ STRIDE 1 1 1 &END V_HARTREE_CUBE &END PRINT - &MGRID - CUTOFF 200 - NGRIDS 4 - &RS_GRID - DISTRIBUTION_TYPE DISTRIBUTED - &END RS_GRID - &END MGRID &QS EPS_DEFAULT 1.0E-10 LS_SCF ${LS} @@ -73,39 +83,28 @@ BASIC_SPATIAL_OPTIMIZATION .TRUE. &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 30 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-7 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES off - PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 - &END LS_SCF &SCF - @IF ${Diag} - SCF_GUESS ATOMIC - MAX_SCF 300 - EPS_SCF 1.0E-5 - &MIXING - ALPHA 0.2 - &END MIXING - @ENDIF - @IF ${OT} - SCF_GUESS ATOMIC - MAX_SCF 31 - EPS_SCF 1.0E-5 - &OT - MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE_INVERSE - &END OT - &OUTER_SCF - MAX_SCF 50 - EPS_SCF 1.0E-5 - &END OUTER_SCF - @ENDIF +@IF ${Diag} + SCF_GUESS ATOMIC + MAX_SCF 300 + EPS_SCF 1.0E-5 + &MIXING + ALPHA 0.2 + &END MIXING +@ENDIF +@IF ${OT} + SCF_GUESS ATOMIC + MAX_SCF 31 + EPS_SCF 1.0E-5 + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-5 + MAX_SCF 50 + &END OUTER_SCF +@ENDIF &PRINT &RESTART ${RST} BACKUP_COPIES 0 @@ -125,7 +124,7 @@ ABC 8.0 8.0 8.0 &END CELL &COORD - Ar 4.0000000000 4.0000000000 4.0000000000 + Ar 4.0000000000 4.0000000000 4.0000000000 &END COORD &KIND Ar BASIS_SET DZVP-MOLOPT-SR-GTH diff --git a/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cylindrical.inp b/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cylindrical.inp index 4550c19e00..cf2d2bb2e6 100644 --- a/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cylindrical.inp +++ b/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cylindrical.inp @@ -4,11 +4,10 @@ @SET OT 1 @SET LS off @SET RST off - &GLOBAL - PROJECT Ar_mixed_periodic_cylindrical - RUN_TYPE ENERGY PRINT_LEVEL MEDIUM + PROJECT Ar_mixed_periodic_cylindrical + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL @@ -16,32 +15,50 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN off + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES off + S_PRECONDITIONER NONE + &END LS_SCF + &MGRID + CUTOFF 200 + NGRIDS 4 + &RS_GRID + DISTRIBUTION_TYPE DISTRIBUTED + &END RS_GRID + &END MGRID &POISSON POISSON_SOLVER ${PS} &IMPLICIT BOUNDARY_CONDITIONS ${BC} - MAX_ITER 300 - TOL 1.0E-8 + MAX_ITER 300 OR_PARAMETER 1.0 + TOL 1.0E-8 &DIELECTRIC - DIELECTRIC_CONSTANT 1.50 - RHO_MIN 1.0E-4 - RHO_MAX 1.0E-3 DERIVATIVE_METHOD cd3 + DIELECTRIC_CONSTANT 1.50 + RHO_MAX 1.0E-3 + RHO_MIN 1.0E-4 &END DIELECTRIC &DIRICHLET_BC &AA_CYLINDRICAL - v_D 0.01 - parallel_axis X - xtnt 0.5 7.5 - base_center 4.0 4.0 - base_radius 3.0 - apx_type CIRCUMSCRIBED - n_sides 5 - n_prtn 3 1 - thickness 0.5 - smoothing_width 0.1 - delta_alpha 0.15 + APX_TYPE CIRCUMSCRIBED + BASE_CENTER 4.0 4.0 + BASE_RADIUS 3.0 + DELTA_ALPHA 0.15 + N_PRTN 3 1 + N_SIDES 5 + PARALLEL_AXIS X + SMOOTHING_WIDTH 0.1 + THICKNESS 0.5 + V_D 0.01 + XTNT 0.5 7.5 &END AA_CYLINDRICAL &END DIRICHLET_BC &END IMPLICIT @@ -52,8 +69,8 @@ STRIDE 1 1 1 &END DIELECTRIC_CUBE &DIRICHLET_BC_CUBE off - TILE_CUBES .false. STRIDE 1 1 1 + TILE_CUBES .false. &END DIRICHLET_BC_CUBE &DIRICHLET_CSTR_CHARGE_CUBE off STRIDE 1 1 1 @@ -63,13 +80,6 @@ STRIDE 1 1 1 &END V_HARTREE_CUBE &END PRINT - &MGRID - CUTOFF 200 - NGRIDS 4 - &RS_GRID - DISTRIBUTION_TYPE DISTRIBUTED - &END RS_GRID - &END MGRID &QS EPS_DEFAULT 1.0E-10 LS_SCF ${LS} @@ -78,39 +88,28 @@ BASIC_SPATIAL_OPTIMIZATION .TRUE. &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 30 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-7 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES off - PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 - &END LS_SCF &SCF - @IF ${Diag} - SCF_GUESS ATOMIC - MAX_SCF 300 - EPS_SCF 1.0E-5 - &MIXING - ALPHA 0.2 - &END MIXING - @ENDIF - @IF ${OT} - SCF_GUESS ATOMIC - MAX_SCF 31 - EPS_SCF 1.0E-5 - &OT - MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE_INVERSE - &END OT - &OUTER_SCF - MAX_SCF 50 - EPS_SCF 1.0E-5 - &END OUTER_SCF - @ENDIF +@IF ${Diag} + SCF_GUESS ATOMIC + MAX_SCF 300 + EPS_SCF 1.0E-5 + &MIXING + ALPHA 0.2 + &END MIXING +@ENDIF +@IF ${OT} + SCF_GUESS ATOMIC + MAX_SCF 31 + EPS_SCF 1.0E-5 + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-5 + MAX_SCF 50 + &END OUTER_SCF +@ENDIF &PRINT &RESTART ${RST} BACKUP_COPIES 0 @@ -130,7 +129,7 @@ ABC 8.0 8.0 8.0 &END CELL &COORD - Ar 4.0000000000 4.0000000000 4.0000000000 + Ar 4.0000000000 4.0000000000 4.0000000000 &END COORD &KIND Ar BASIS_SET DZVP-MOLOPT-SR-GTH diff --git a/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cylindrical_yaa_zaa.inp b/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cylindrical_yaa_zaa.inp index 86f825cb40..0cf32ecaa2 100644 --- a/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cylindrical_yaa_zaa.inp +++ b/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cylindrical_yaa_zaa.inp @@ -4,11 +4,10 @@ @SET OT 1 @SET LS off @SET RST off - &GLOBAL - PROJECT Ar_mixed_periodic_cylindrical_yaa_zaa - RUN_TYPE ENERGY PRINT_LEVEL MEDIUM + PROJECT Ar_mixed_periodic_cylindrical_yaa_zaa + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL @@ -16,45 +15,63 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN off + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES off + S_PRECONDITIONER NONE + &END LS_SCF + &MGRID + CUTOFF 80 + NGRIDS 4 + &RS_GRID + DISTRIBUTION_TYPE DISTRIBUTED + &END RS_GRID + &END MGRID &POISSON POISSON_SOLVER ${PS} &IMPLICIT BOUNDARY_CONDITIONS ${BC} - MAX_ITER 300 - TOL 1.0E-8 + MAX_ITER 300 OR_PARAMETER 1.0 + TOL 1.0E-8 &DIELECTRIC - DIELECTRIC_CONSTANT 1.00 - RHO_MIN 1.0E-4 - RHO_MAX 1.0E-3 DERIVATIVE_METHOD cd3 + DIELECTRIC_CONSTANT 1.00 + RHO_MAX 1.0E-3 + RHO_MIN 1.0E-4 &END DIELECTRIC &DIRICHLET_BC &AA_CYLINDRICAL - v_D 0.01 - parallel_axis Z - xtnt 1.5 6.5 - base_center 4.0 4.0 - base_radius 3.0 - apx_type CIRCUMSCRIBED - n_sides 7 - n_prtn 1 1 - thickness 0.2 - smoothing_width 0.1 - delta_alpha 0.10 + APX_TYPE CIRCUMSCRIBED + BASE_CENTER 4.0 4.0 + BASE_RADIUS 3.0 + DELTA_ALPHA 0.10 + N_PRTN 1 1 + N_SIDES 7 + PARALLEL_AXIS Z + SMOOTHING_WIDTH 0.1 + THICKNESS 0.2 + V_D 0.01 + XTNT 1.5 6.5 &END AA_CYLINDRICAL &AA_CYLINDRICAL - v_D 0.01 - parallel_axis Y - xtnt 3.0 5.0 - base_center 4.0 4.0 - base_radius 2.2 - apx_type INSCRIBED - n_sides 7 - n_prtn 1 1 - thickness 0.2 - smoothing_width 0.1 - delta_alpha 0.05 + APX_TYPE INSCRIBED + BASE_CENTER 4.0 4.0 + BASE_RADIUS 2.2 + DELTA_ALPHA 0.05 + N_PRTN 1 1 + N_SIDES 7 + PARALLEL_AXIS Y + SMOOTHING_WIDTH 0.1 + THICKNESS 0.2 + V_D 0.01 + XTNT 3.0 5.0 &END AA_CYLINDRICAL &END DIRICHLET_BC &END IMPLICIT @@ -65,8 +82,8 @@ STRIDE 1 1 1 &END DIELECTRIC_CUBE &DIRICHLET_BC_CUBE off - TILE_CUBES .false. STRIDE 1 1 1 + TILE_CUBES .false. &END DIRICHLET_BC_CUBE &DIRICHLET_CSTR_CHARGE_CUBE off STRIDE 1 1 1 @@ -76,13 +93,6 @@ STRIDE 1 1 1 &END V_HARTREE_CUBE &END PRINT - &MGRID - CUTOFF 80 - NGRIDS 4 - &RS_GRID - DISTRIBUTION_TYPE DISTRIBUTED - &END RS_GRID - &END MGRID &QS EPS_DEFAULT 1.0E-10 LS_SCF ${LS} @@ -91,39 +101,28 @@ BASIC_SPATIAL_OPTIMIZATION .TRUE. &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 30 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-7 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES off - PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 - &END LS_SCF &SCF - @IF ${Diag} - SCF_GUESS ATOMIC - MAX_SCF 300 - EPS_SCF 1.0E-5 - &MIXING - ALPHA 0.2 - &END MIXING - @ENDIF - @IF ${OT} - SCF_GUESS ATOMIC - MAX_SCF 31 - EPS_SCF 1.0E-5 - &OT - MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE_INVERSE - &END OT - &OUTER_SCF - MAX_SCF 50 - EPS_SCF 1.0E-5 - &END OUTER_SCF - @ENDIF +@IF ${Diag} + SCF_GUESS ATOMIC + MAX_SCF 300 + EPS_SCF 1.0E-5 + &MIXING + ALPHA 0.2 + &END MIXING +@ENDIF +@IF ${OT} + SCF_GUESS ATOMIC + MAX_SCF 31 + EPS_SCF 1.0E-5 + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-5 + MAX_SCF 50 + &END OUTER_SCF +@ENDIF &PRINT &RESTART ${RST} BACKUP_COPIES 0 @@ -143,7 +142,7 @@ ABC 8.0 8.0 8.0 &END CELL &COORD - Ar 4.0000000000 4.0000000000 4.0000000000 + Ar 4.0000000000 4.0000000000 4.0000000000 &END COORD &KIND Ar BASIS_SET DZVP-MOLOPT-SR-GTH diff --git a/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_planar.inp b/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_planar.inp index db95eb1c94..de860617ac 100644 --- a/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_planar.inp +++ b/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_planar.inp @@ -4,11 +4,10 @@ @SET OT 1 @SET LS off @SET RST off - &GLOBAL - PROJECT Ar_mixed_periodic_planar - RUN_TYPE ENERGY PRINT_LEVEL MEDIUM + PROJECT Ar_mixed_periodic_planar + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL @@ -16,28 +15,46 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN off + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES off + S_PRECONDITIONER NONE + &END LS_SCF + &MGRID + CUTOFF 200 + NGRIDS 4 + &RS_GRID + DISTRIBUTION_TYPE DISTRIBUTED + &END RS_GRID + &END MGRID &POISSON POISSON_SOLVER ${PS} &IMPLICIT BOUNDARY_CONDITIONS ${BC} - MAX_ITER 300 - TOL 1.0E-8 + MAX_ITER 300 OR_PARAMETER 1.0 + TOL 1.0E-8 &DIELECTRIC - DIELECTRIC_CONSTANT 1.50 - RHO_MIN 1.0E-4 - RHO_MAX 1.0E-3 DERIVATIVE_METHOD cd3 + DIELECTRIC_CONSTANT 1.50 + RHO_MAX 1.0E-3 + RHO_MIN 1.0E-4 &END DIELECTRIC &DIRICHLET_BC &PLANAR - v_D 0.01 - A 1.1523 3.9377 1.3945 - B 2.1523 5.9377 6.3945 - C 5.1523 6.9377 5.3945 - n_prtn 2 1 - thickness 0.7 - smoothing_width 0.1 + A 1.1523 3.9377 1.3945 + B 2.1523 5.9377 6.3945 + C 5.1523 6.9377 5.3945 + N_PRTN 2 1 + SMOOTHING_WIDTH 0.1 + THICKNESS 0.7 + V_D 0.01 &END PLANAR &END DIRICHLET_BC &END IMPLICIT @@ -48,8 +65,8 @@ STRIDE 1 1 1 &END DIELECTRIC_CUBE &DIRICHLET_BC_CUBE off - TILE_CUBES .false. STRIDE 1 1 1 + TILE_CUBES .false. &END DIRICHLET_BC_CUBE &DIRICHLET_CSTR_CHARGE_CUBE off STRIDE 1 1 1 @@ -59,13 +76,6 @@ STRIDE 1 1 1 &END V_HARTREE_CUBE &END PRINT - &MGRID - CUTOFF 200 - NGRIDS 4 - &RS_GRID - DISTRIBUTION_TYPE DISTRIBUTED - &END RS_GRID - &END MGRID &QS EPS_DEFAULT 1.0E-10 LS_SCF ${LS} @@ -74,39 +84,28 @@ BASIC_SPATIAL_OPTIMIZATION .TRUE. &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 30 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-7 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES off - PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 - &END LS_SCF &SCF - @IF ${Diag} - SCF_GUESS ATOMIC - MAX_SCF 300 - EPS_SCF 1.0E-5 - &MIXING - ALPHA 0.2 - &END MIXING - @ENDIF - @IF ${OT} - SCF_GUESS ATOMIC - MAX_SCF 31 - EPS_SCF 1.0E-5 - &OT - MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE_INVERSE - &END OT - &OUTER_SCF - MAX_SCF 50 - EPS_SCF 1.0E-5 - &END OUTER_SCF - @ENDIF +@IF ${Diag} + SCF_GUESS ATOMIC + MAX_SCF 300 + EPS_SCF 1.0E-5 + &MIXING + ALPHA 0.2 + &END MIXING +@ENDIF +@IF ${OT} + SCF_GUESS ATOMIC + MAX_SCF 31 + EPS_SCF 1.0E-5 + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-5 + MAX_SCF 50 + &END OUTER_SCF +@ENDIF &PRINT &RESTART ${RST} BACKUP_COPIES 0 @@ -126,7 +125,7 @@ ABC 8.0 8.0 8.0 &END CELL &COORD - Ar 4.0000000000 4.0000000000 4.0000000000 + Ar 4.0000000000 4.0000000000 4.0000000000 &END COORD &KIND Ar BASIS_SET DZVP-MOLOPT-SR-GTH diff --git a/tests/QS/regtest-ps-implicit-1-2/Ar_neumann.inp b/tests/QS/regtest-ps-implicit-1-2/Ar_neumann.inp index 9fea5a8671..961f830857 100644 --- a/tests/QS/regtest-ps-implicit-1-2/Ar_neumann.inp +++ b/tests/QS/regtest-ps-implicit-1-2/Ar_neumann.inp @@ -4,11 +4,10 @@ @SET OT 1 @SET LS off @SET RST off - &GLOBAL - PROJECT Ar_neumann - RUN_TYPE ENERGY PRINT_LEVEL MEDIUM + PROJECT Ar_neumann + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL @@ -16,18 +15,36 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN off + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES off + S_PRECONDITIONER NONE + &END LS_SCF + &MGRID + CUTOFF 200 + NGRIDS 4 + &RS_GRID + DISTRIBUTION_TYPE DISTRIBUTED + &END RS_GRID + &END MGRID &POISSON POISSON_SOLVER ${PS} &IMPLICIT BOUNDARY_CONDITIONS ${BC} - MAX_ITER 300 - TOL 1.0E-6 + MAX_ITER 300 OR_PARAMETER 1.0 + TOL 1.0E-6 &DIELECTRIC - DIELECTRIC_CONSTANT 1.50 - RHO_MIN 1.0E-4 - RHO_MAX 1.0E-3 DERIVATIVE_METHOD fft_use_deps + DIELECTRIC_CONSTANT 1.50 + RHO_MAX 1.0E-3 + RHO_MIN 1.0E-4 &END DIELECTRIC &END IMPLICIT &END POISSON @@ -41,13 +58,6 @@ STRIDE 1 1 1 &END V_HARTREE_CUBE &END PRINT - &MGRID - CUTOFF 200 - NGRIDS 4 - &RS_GRID - DISTRIBUTION_TYPE DISTRIBUTED - &END RS_GRID - &END MGRID &QS EPS_DEFAULT 1.0E-10 LS_SCF ${LS} @@ -56,39 +66,28 @@ BASIC_SPATIAL_OPTIMIZATION .TRUE. &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 30 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-7 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES off - PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 - &END LS_SCF &SCF - @IF ${Diag} - SCF_GUESS ATOMIC - MAX_SCF 300 - EPS_SCF 1.0E-5 - &MIXING - ALPHA 0.2 - &END MIXING - @ENDIF - @IF ${OT} - SCF_GUESS ATOMIC - MAX_SCF 31 - EPS_SCF 1.0E-5 - &OT - MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE_INVERSE - &END OT - &OUTER_SCF - MAX_SCF 50 - EPS_SCF 1.0E-5 - &END OUTER_SCF - @ENDIF +@IF ${Diag} + SCF_GUESS ATOMIC + MAX_SCF 300 + EPS_SCF 1.0E-5 + &MIXING + ALPHA 0.2 + &END MIXING +@ENDIF +@IF ${OT} + SCF_GUESS ATOMIC + MAX_SCF 31 + EPS_SCF 1.0E-5 + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-5 + MAX_SCF 50 + &END OUTER_SCF +@ENDIF &PRINT &RESTART ${RST} BACKUP_COPIES 0 @@ -108,7 +107,7 @@ ABC 7.0 7.0 7.0 &END CELL &COORD - Ar 3.5000000000 3.5000000000 3.5000000000 + Ar 3.5000000000 3.5000000000 3.5000000000 &END COORD &KIND Ar BASIS_SET DZVP-MOLOPT-SR-GTH diff --git a/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar-ns_cell.inp b/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar-ns_cell.inp index 5277f3ae0d..dd043d10d8 100644 --- a/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar-ns_cell.inp +++ b/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar-ns_cell.inp @@ -1,9 +1,8 @@ # regetest - implicit Poisson solver: mixed BC, non-square (rectangular parallelepiped) cell - &GLOBAL - PROJECT Ar_mixed_aa_planar-ns_cell - RUN_TYPE ENERGY PRINT_LEVEL MEDIUM + PROJECT Ar_mixed_aa_planar-ns_cell + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL @@ -11,29 +10,47 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 1 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN off + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES off + S_PRECONDITIONER NONE + &END LS_SCF + &MGRID + CUTOFF 10 + NGRIDS 4 + &RS_GRID + DISTRIBUTION_TYPE DISTRIBUTED + &END RS_GRID + &END MGRID &POISSON POISSON_SOLVER IMPLICIT &IMPLICIT BOUNDARY_CONDITIONS MIXED - MAX_ITER 300 - TOL 1.0E-4 + MAX_ITER 300 OR_PARAMETER 1.0 + TOL 1.0E-4 &DIELECTRIC - DIELECTRIC_CONSTANT 1.50 - RHO_MIN 1.0E-4 - RHO_MAX 1.0E-3 DERIVATIVE_METHOD cd3 + DIELECTRIC_CONSTANT 1.50 + RHO_MAX 1.0E-3 + RHO_MIN 1.0E-4 &END DIELECTRIC &DIRICHLET_BC &AA_PLANAR - v_D 0.01 - PARALLEL_PLANE YZ INTERCEPT 7.5 - Y_xtnt 0.5 7.5 - Z_xtnt 0.5 7.5 - n_prtn 1 1 - thickness 0.9 - smoothing_width 0.1 + N_PRTN 1 1 + PARALLEL_PLANE YZ + SMOOTHING_WIDTH 0.1 + THICKNESS 0.9 + V_D 0.01 + Y_XTNT 0.5 7.5 + Z_XTNT 0.5 7.5 &END AA_PLANAR &END DIRICHLET_BC &END IMPLICIT @@ -44,8 +61,8 @@ STRIDE 1 1 1 &END DIELECTRIC_CUBE &DIRICHLET_BC_CUBE off - TILE_CUBES .false. STRIDE 1 1 1 + TILE_CUBES .false. &END DIRICHLET_BC_CUBE &DIRICHLET_CSTR_CHARGE_CUBE off STRIDE 1 1 1 @@ -55,13 +72,6 @@ STRIDE 1 1 1 &END V_HARTREE_CUBE &END PRINT - &MGRID - CUTOFF 10 - NGRIDS 4 - &RS_GRID - DISTRIBUTION_TYPE DISTRIBUTED - &END RS_GRID - &END MGRID &QS EPS_DEFAULT 1.0E-10 LS_SCF off @@ -70,21 +80,10 @@ BASIC_SPATIAL_OPTIMIZATION .TRUE. &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 1 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-7 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES off - PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 - &END LS_SCF &SCF - EPS_SCF 1.0E-5 + EPS_SCF 1.0E-5 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 1 + MAX_SCF 1 SCF_GUESS ATOMIC &OT MINIMIZER DIIS @@ -109,7 +108,7 @@ ABC 13.0 43.0 13.0 &END CELL &COORD - Ar 4.0000000000 4.0000000000 4.0000000000 + Ar 4.0000000000 4.0000000000 4.0000000000 &END COORD &KIND Ar BASIS_SET DZVP-MOLOPT-SR-GTH diff --git a/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar-osc-field.inp b/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar-osc-field.inp index 1c52e593a1..db31dccbb0 100644 --- a/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar-osc-field.inp +++ b/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar-osc-field.inp @@ -4,11 +4,10 @@ @SET OT 1 @SET LS off @SET RST off - &GLOBAL - PROJECT Ar_mixed_aa_planar-osc-field - RUN_TYPE MD PRINT_LEVEL MEDIUM + PROJECT Ar_mixed_aa_planar-osc-field + RUN_TYPE MD &END GLOBAL &FORCE_EVAL @@ -16,45 +15,63 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 10 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN off + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES off + S_PRECONDITIONER NONE + &END LS_SCF + &MGRID + CUTOFF 120 + NGRIDS 4 + &RS_GRID + DISTRIBUTION_TYPE DISTRIBUTED + &END RS_GRID + &END MGRID &POISSON POISSON_SOLVER ${PS} &IMPLICIT BOUNDARY_CONDITIONS ${BC} - MAX_ITER 300 - TOL 1.0E-6 + MAX_ITER 300 OR_PARAMETER 1.0 + TOL 1.0E-6 &DIELECTRIC - DIELECTRIC_CONSTANT 1.50 - RHO_MIN 1.0E-4 - RHO_MAX 1.0E-3 DERIVATIVE_METHOD cd3 + DIELECTRIC_CONSTANT 1.50 + RHO_MAX 1.0E-3 + RHO_MIN 1.0E-4 &END DIELECTRIC &DIRICHLET_BC &AA_PLANAR - v_D 0.01 - PARALLEL_PLANE YZ - OSCILLATING_FRACTION 0.5 FREQUENCY 1.0E15 - PHASE 0.2 INTERCEPT 1.5 - Y_xtnt 0.5 7.5 - Z_xtnt 0.5 7.5 - n_prtn 1 2 - thickness 0.7 - smoothing_width 0.1 + N_PRTN 1 2 + OSCILLATING_FRACTION 0.5 + PARALLEL_PLANE YZ + PHASE 0.2 + SMOOTHING_WIDTH 0.1 + THICKNESS 0.7 + V_D 0.01 + Y_XTNT 0.5 7.5 + Z_XTNT 0.5 7.5 &END AA_PLANAR &AA_PLANAR - v_D 0.01 - PARALLEL_PLANE YZ - OSCILLATING_FRACTION 0.5 FREQUENCY 2.0E15 - PHASE 0.2 INTERCEPT 7.5 - Y_xtnt 0.5 7.5 - Z_xtnt 0.5 7.5 - n_prtn 1 2 - thickness 0.7 - smoothing_width 0.1 + N_PRTN 1 2 + OSCILLATING_FRACTION 0.5 + PARALLEL_PLANE YZ + PHASE 0.2 + SMOOTHING_WIDTH 0.1 + THICKNESS 0.7 + V_D 0.01 + Y_XTNT 0.5 7.5 + Z_XTNT 0.5 7.5 &END AA_PLANAR &END DIRICHLET_BC &END IMPLICIT @@ -64,16 +81,9 @@ STRIDE 1 1 1 &EACH MD 1 - &END + &END EACH &END V_HARTREE_CUBE &END PRINT - &MGRID - CUTOFF 120 - NGRIDS 4 - &RS_GRID - DISTRIBUTION_TYPE DISTRIBUTED - &END RS_GRID - &END MGRID &QS EPS_DEFAULT 1.0E-10 LS_SCF ${LS} @@ -82,39 +92,28 @@ BASIC_SPATIAL_OPTIMIZATION .TRUE. &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 10 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-7 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES off - PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 - &END LS_SCF &SCF - @IF ${Diag} - SCF_GUESS ATOMIC - MAX_SCF 300 - EPS_SCF 1.0E-5 - &MIXING - ALPHA 0.2 - &END MIXING - @ENDIF - @IF ${OT} - SCF_GUESS ATOMIC - MAX_SCF 10 - EPS_SCF 1.0E-5 - &OT - MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE_INVERSE - &END OT - &OUTER_SCF - MAX_SCF 50 - EPS_SCF 1.0E-5 - &END OUTER_SCF - @ENDIF +@IF ${Diag} + SCF_GUESS ATOMIC + MAX_SCF 300 + EPS_SCF 1.0E-5 + &MIXING + ALPHA 0.2 + &END MIXING +@ENDIF +@IF ${OT} + SCF_GUESS ATOMIC + MAX_SCF 10 + EPS_SCF 1.0E-5 + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-5 + MAX_SCF 50 + &END OUTER_SCF +@ENDIF &PRINT &RESTART ${RST} BACKUP_COPIES 0 @@ -134,7 +133,7 @@ ABC 8.0 8.0 8.0 &END CELL &COORD - Ar 4.0000000000 4.0000000000 4.0000000000 + Ar 4.0000000000 4.0000000000 4.0000000000 &END COORD &KIND Ar BASIS_SET DZVP-MOLOPT-SR-GTH @@ -142,9 +141,10 @@ &END KIND &END SUBSYS &END FORCE_EVAL + &MOTION &MD STEPS 2 TIMESTEP 0.6 - &END + &END MD &END MOTION diff --git a/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar.inp b/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar.inp index 47553177d3..48d84c16f9 100644 --- a/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar.inp +++ b/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar.inp @@ -4,11 +4,10 @@ @SET OT 1 @SET LS off @SET RST off - &GLOBAL - PROJECT Ar_mixed_aa_planar - RUN_TYPE ENERGY PRINT_LEVEL MEDIUM + PROJECT Ar_mixed_aa_planar + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL @@ -16,29 +15,47 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN off + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES off + S_PRECONDITIONER NONE + &END LS_SCF + &MGRID + CUTOFF 120 + NGRIDS 4 + &RS_GRID + DISTRIBUTION_TYPE DISTRIBUTED + &END RS_GRID + &END MGRID &POISSON POISSON_SOLVER ${PS} &IMPLICIT BOUNDARY_CONDITIONS ${BC} - MAX_ITER 300 - TOL 1.0E-6 + MAX_ITER 300 OR_PARAMETER 1.0 + TOL 1.0E-6 &DIELECTRIC - DIELECTRIC_CONSTANT 1.50 - RHO_MIN 1.0E-4 - RHO_MAX 1.0E-3 DERIVATIVE_METHOD cd3 + DIELECTRIC_CONSTANT 1.50 + RHO_MAX 1.0E-3 + RHO_MIN 1.0E-4 &END DIELECTRIC &DIRICHLET_BC &AA_PLANAR - v_D 0.01 - PARALLEL_PLANE YZ INTERCEPT 7.5 - Y_xtnt 0.5 7.5 - Z_xtnt 0.5 7.5 - n_prtn 1 2 - thickness 0.7 - smoothing_width 0.1 + N_PRTN 1 2 + PARALLEL_PLANE YZ + SMOOTHING_WIDTH 0.1 + THICKNESS 0.7 + V_D 0.01 + Y_XTNT 0.5 7.5 + Z_XTNT 0.5 7.5 &END AA_PLANAR &END DIRICHLET_BC &END IMPLICIT @@ -49,8 +66,8 @@ STRIDE 1 1 1 &END DIELECTRIC_CUBE &DIRICHLET_BC_CUBE off - TILE_CUBES .false. STRIDE 1 1 1 + TILE_CUBES .false. &END DIRICHLET_BC_CUBE &DIRICHLET_CSTR_CHARGE_CUBE off STRIDE 1 1 1 @@ -60,13 +77,6 @@ STRIDE 1 1 1 &END V_HARTREE_CUBE &END PRINT - &MGRID - CUTOFF 120 - NGRIDS 4 - &RS_GRID - DISTRIBUTION_TYPE DISTRIBUTED - &END RS_GRID - &END MGRID &QS EPS_DEFAULT 1.0E-10 LS_SCF ${LS} @@ -75,39 +85,28 @@ BASIC_SPATIAL_OPTIMIZATION .TRUE. &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 30 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-7 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES off - PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 - &END LS_SCF &SCF - @IF ${Diag} - SCF_GUESS ATOMIC - MAX_SCF 300 - EPS_SCF 1.0E-5 - &MIXING - ALPHA 0.2 - &END MIXING - @ENDIF - @IF ${OT} - SCF_GUESS ATOMIC - MAX_SCF 31 - EPS_SCF 1.0E-5 - &OT - MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE_INVERSE - &END OT - &OUTER_SCF - MAX_SCF 50 - EPS_SCF 1.0E-5 - &END OUTER_SCF - @ENDIF +@IF ${Diag} + SCF_GUESS ATOMIC + MAX_SCF 300 + EPS_SCF 1.0E-5 + &MIXING + ALPHA 0.2 + &END MIXING +@ENDIF +@IF ${OT} + SCF_GUESS ATOMIC + MAX_SCF 31 + EPS_SCF 1.0E-5 + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-5 + MAX_SCF 50 + &END OUTER_SCF +@ENDIF &PRINT &RESTART ${RST} BACKUP_COPIES 0 @@ -127,7 +126,7 @@ ABC 8.0 8.0 8.0 &END CELL &COORD - Ar 4.0000000000 4.0000000000 4.0000000000 + Ar 4.0000000000 4.0000000000 4.0000000000 &END COORD &KIND Ar BASIS_SET DZVP-MOLOPT-SR-GTH diff --git a/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_planar.inp b/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_planar.inp index 3284bf585c..e73110a30c 100644 --- a/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_planar.inp +++ b/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_planar.inp @@ -4,11 +4,10 @@ @SET OT 1 @SET LS off @SET RST off - &GLOBAL - PROJECT Ar_mixed_planar - RUN_TYPE ENERGY PRINT_LEVEL MEDIUM + PROJECT Ar_mixed_planar + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL @@ -16,28 +15,46 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN off + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES off + S_PRECONDITIONER NONE + &END LS_SCF + &MGRID + CUTOFF 120 + NGRIDS 4 + &RS_GRID + DISTRIBUTION_TYPE DISTRIBUTED + &END RS_GRID + &END MGRID &POISSON POISSON_SOLVER ${PS} &IMPLICIT BOUNDARY_CONDITIONS ${BC} - MAX_ITER 300 - TOL 1.0E-6 + MAX_ITER 300 OR_PARAMETER 1.0 + TOL 1.0E-6 &DIELECTRIC - DIELECTRIC_CONSTANT 1.50 - RHO_MIN 1.0E-4 - RHO_MAX 1.0E-3 DERIVATIVE_METHOD cd3 + DIELECTRIC_CONSTANT 1.50 + RHO_MAX 1.0E-3 + RHO_MIN 1.0E-4 &END DIELECTRIC &DIRICHLET_BC &PLANAR - v_D 0.01 - A 1.1523 3.9377 1.3945 - B 2.1523 5.9377 6.3945 - C 5.1523 6.9377 5.3945 - n_prtn 1 1 - thickness 0.7 - smoothing_width 0.1 + A 1.1523 3.9377 1.3945 + B 2.1523 5.9377 6.3945 + C 5.1523 6.9377 5.3945 + N_PRTN 1 1 + SMOOTHING_WIDTH 0.1 + THICKNESS 0.7 + V_D 0.01 &END PLANAR &END DIRICHLET_BC &END IMPLICIT @@ -48,8 +65,8 @@ STRIDE 1 1 1 &END DIELECTRIC_CUBE &DIRICHLET_BC_CUBE off - TILE_CUBES .false. STRIDE 1 1 1 + TILE_CUBES .false. &END DIRICHLET_BC_CUBE &DIRICHLET_CSTR_CHARGE_CUBE off STRIDE 1 1 1 @@ -59,13 +76,6 @@ STRIDE 1 1 1 &END V_HARTREE_CUBE &END PRINT - &MGRID - CUTOFF 120 - NGRIDS 4 - &RS_GRID - DISTRIBUTION_TYPE DISTRIBUTED - &END RS_GRID - &END MGRID &QS EPS_DEFAULT 1.0E-10 LS_SCF ${LS} @@ -74,39 +84,28 @@ BASIC_SPATIAL_OPTIMIZATION .TRUE. &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 30 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-7 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES off - PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 - &END LS_SCF &SCF - @IF ${Diag} - SCF_GUESS ATOMIC - MAX_SCF 300 - EPS_SCF 1.0E-5 - &MIXING - ALPHA 0.2 - &END MIXING - @ENDIF - @IF ${OT} - SCF_GUESS ATOMIC - MAX_SCF 31 - EPS_SCF 1.0E-5 - &OT - MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE_INVERSE - &END OT - &OUTER_SCF - MAX_SCF 50 - EPS_SCF 1.0E-5 - &END OUTER_SCF - @ENDIF +@IF ${Diag} + SCF_GUESS ATOMIC + MAX_SCF 300 + EPS_SCF 1.0E-5 + &MIXING + ALPHA 0.2 + &END MIXING +@ENDIF +@IF ${OT} + SCF_GUESS ATOMIC + MAX_SCF 31 + EPS_SCF 1.0E-5 + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-5 + MAX_SCF 50 + &END OUTER_SCF +@ENDIF &PRINT &RESTART ${RST} BACKUP_COPIES 0 @@ -126,7 +125,7 @@ ABC 8.0 8.0 8.0 &END CELL &COORD - Ar 4.0000000000 4.0000000000 4.0000000000 + Ar 4.0000000000 4.0000000000 4.0000000000 &END COORD &KIND Ar BASIS_SET DZVP-MOLOPT-SR-GTH diff --git a/tests/QS/regtest-ps-implicit-1-3/Ar_spatial_dep_dielec.inp b/tests/QS/regtest-ps-implicit-1-3/Ar_spatial_dep_dielec.inp index ac45eab146..8fe6ff56d6 100644 --- a/tests/QS/regtest-ps-implicit-1-3/Ar_spatial_dep_dielec.inp +++ b/tests/QS/regtest-ps-implicit-1-3/Ar_spatial_dep_dielec.inp @@ -1,8 +1,8 @@ # implicit Poisson solver with spatially dependent dielectric constant &GLOBAL - PROJECT Ar_spatial_dep_dielec - RUN_TYPE ENERGY PRINT_LEVEL MEDIUM + PROJECT Ar_spatial_dep_dielec + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL @@ -10,37 +10,55 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN off + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES off + S_PRECONDITIONER NONE + &END LS_SCF + &MGRID + CUTOFF 200 + NGRIDS 4 + &RS_GRID + DISTRIBUTION_TYPE DISTRIBUTED + &END RS_GRID + &END MGRID &POISSON POISSON_SOLVER IMPLICIT &IMPLICIT BOUNDARY_CONDITIONS PERIODIC - MAX_ITER 300 - TOL 1.0E-5 + MAX_ITER 300 OR_PARAMETER 1.0E-00 + TOL 1.0E-5 &DIELECTRIC - DIELECTRIC_FUNCTION_TYPE spatially_dependent - DIELECTRIC_CONSTANT 1.5 - RHO_MIN 1.0E-4 - RHO_MAX 1.0E-3 DERIVATIVE_METHOD cd5 + DIELECTRIC_CONSTANT 1.5 + DIELECTRIC_FUNCTION_TYPE spatially_dependent + RHO_MAX 1.0E-3 + RHO_MIN 1.0E-4 &DIELEC_AA_CUBOIDAL - epsilon 4.0 - X_xtnt 0.5 7.5 - Y_xtnt 0.5 7.5 - Z_xtnt 0.5 1.5 - smoothing_width 1.0 + EPSILON 4.0 + SMOOTHING_WIDTH 1.0 + X_XTNT 0.5 7.5 + Y_XTNT 0.5 7.5 + Z_XTNT 0.5 1.5 &END DIELEC_AA_CUBOIDAL &DIELEC_XAA_ANNULAR - epsilon 2.5 - X_xtnt 0.5 7.5 - base_center 4.0 4.0 - base_radii 2.0 0.0 - smoothing_width 0.5 + BASE_CENTER 4.0 4.0 + BASE_RADII 2.0 0.0 + EPSILON 2.5 + SMOOTHING_WIDTH 0.5 + X_XTNT 0.5 7.5 &END DIELEC_XAA_ANNULAR &END DIELECTRIC &END IMPLICIT - &END POISSON - &PRINT + &END POISSON + &PRINT &IMPLICIT_PSOLVER &DIELECTRIC_CUBE off STRIDE 1 1 1 @@ -50,44 +68,26 @@ STRIDE 1 1 1 &END V_HARTREE_CUBE &END PRINT - &MGRID - CUTOFF 200 - NGRIDS 4 - &RS_GRID - DISTRIBUTION_TYPE DISTRIBUTED - &END RS_GRID - &END MGRID &QS EPS_DEFAULT 1.0E-10 - EPS_FILTER_MATRIX 0.1 + EPS_FILTER_MATRIX 0.1 LS_SCF off &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 30 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-7 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES off - PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 - &END LS_SCF &SCF + EPS_SCF 1.0E-5 + MAX_SCF 31 SCF_GUESS ATOMIC - MAX_SCF 31 - EPS_SCF 1.0E-5 &OT MINIMIZER DIIS PRECONDITIONER FULL_SINGLE_INVERSE &END OT &OUTER_SCF - MAX_SCF 50 EPS_SCF 1.0E-5 + MAX_SCF 50 &END OUTER_SCF &PRINT &RESTART off @@ -108,7 +108,7 @@ ABC 8.0 8.0 8.0 &END CELL &COORD - Ar 4.0000000000 4.0000000000 4.0000000000 + Ar 4.0000000000 4.0000000000 4.0000000000 &END COORD &KIND Ar BASIS_SET DZVP-MOLOPT-SR-GTH diff --git a/tests/QS/regtest-ps-implicit-2-1/H2O_dbl_cstr_otcg.inp b/tests/QS/regtest-ps-implicit-2-1/H2O_dbl_cstr_otcg.inp index f42e28b7ee..c1f774cd7c 100644 --- a/tests/QS/regtest-ps-implicit-2-1/H2O_dbl_cstr_otcg.inp +++ b/tests/QS/regtest-ps-implicit-2-1/H2O_dbl_cstr_otcg.inp @@ -1,8 +1,8 @@ # test implicit poisson solver: dielectric = 1.0 , two parallel planar Dirichlet regions , OT CG &GLOBAL - PROJECT H2O_dbl_cstr_otcg - RUN_TYPE ENERGY PRINT_LEVEL MEDIUM + PROJECT H2O_dbl_cstr_otcg + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL @@ -10,40 +10,58 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 3 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN off + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES off + S_PRECONDITIONER NONE + &END LS_SCF + &MGRID + CUTOFF 180 + NGRIDS 4 + &RS_GRID + DISTRIBUTION_TYPE DISTRIBUTED + &END RS_GRID + &END MGRID &POISSON POISSON_SOLVER IMPLICIT &IMPLICIT BOUNDARY_CONDITIONS MIXED_PERIODIC - MAX_ITER 300 - TOL 1.0E-09 + MAX_ITER 300 OR_PARAMETER 1.0E-00 + TOL 1.0E-09 &DIELECTRIC DIELECTRIC_CONSTANT 1.0 -! RHO_MIN 1.0E-4 -! RHO_MAX 1.0E-3 -! DERIVATIVE_METHOD cd5 + ! RHO_MIN 1.0E-4 + ! RHO_MAX 1.0E-3 + ! DERIVATIVE_METHOD cd5 &END DIELECTRIC &DIRICHLET_BC VERBOSE_OUTPUT .FALSE. &AA_PLANAR - v_D 0.0 - PARALLEL_PLANE YZ INTERCEPT 1.0 - Y_xtnt 0.5 7.5 - Z_xtnt 0.5 7.5 - n_prtn 1 1 - thickness 0.7 - smoothing_width 0.1 + N_PRTN 1 1 + PARALLEL_PLANE YZ + SMOOTHING_WIDTH 0.1 + THICKNESS 0.7 + V_D 0.0 + Y_XTNT 0.5 7.5 + Z_XTNT 0.5 7.5 &END AA_PLANAR &AA_PLANAR - v_D 0.1 - PARALLEL_PLANE YZ INTERCEPT 7.0 - Y_xtnt 0.5 7.5 - Z_xtnt 0.5 7.5 - n_prtn 1 1 - thickness 0.7 - smoothing_width 0.1 + N_PRTN 1 1 + PARALLEL_PLANE YZ + SMOOTHING_WIDTH 0.1 + THICKNESS 0.7 + V_D 0.1 + Y_XTNT 0.5 7.5 + Z_XTNT 0.5 7.5 &END AA_PLANAR &END DIRICHLET_BC &END IMPLICIT @@ -54,8 +72,8 @@ STRIDE 1 1 1 &END DIELECTRIC_CUBE &DIRICHLET_BC_CUBE off - TILE_CUBES .false. STRIDE 1 1 1 + TILE_CUBES .false. &END DIRICHLET_BC_CUBE &DIRICHLET_CSTR_CHARGE_CUBE off STRIDE 1 1 1 @@ -65,13 +83,6 @@ STRIDE 1 1 1 &END V_HARTREE_CUBE &END PRINT - &MGRID - CUTOFF 180 - NGRIDS 4 - &RS_GRID - DISTRIBUTION_TYPE DISTRIBUTED - &END RS_GRID - &END MGRID &QS EPS_DEFAULT 1.0E-10 LS_SCF off @@ -80,29 +91,18 @@ BASIC_SPATIAL_OPTIMIZATION .TRUE. &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 3 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-7 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES off - PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 - &END LS_SCF &SCF - EPS_SCF 1.0E-4 + EPS_SCF 1.0E-4 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 3 + MAX_SCF 3 SCF_GUESS ATOMIC &OT MINIMIZER CG PRECONDITIONER FULL_SINGLE_INVERSE &END OT &OUTER_SCF - MAX_SCF 3 EPS_SCF 1.0E-4 + MAX_SCF 3 &END OUTER_SCF &PRINT &RESTART off @@ -123,9 +123,9 @@ ABC 8.0 8.0 8.0 &END CELL &COORD - O 3.9999870401 3.5606769781 3.5606769833 - H 4.0000000491 3.4536015938 4.5327585878 - H 4.0000000214 4.5327585972 3.4536017371 + O 3.9999870401 3.5606769781 3.5606769833 + H 4.0000000491 3.4536015938 4.5327585878 + H 4.0000000214 4.5327585972 3.4536017371 &END COORD &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH diff --git a/tests/QS/regtest-ps-implicit-2-1/H2O_periodic.inp b/tests/QS/regtest-ps-implicit-2-1/H2O_periodic.inp index 794db59385..a791d0e2c9 100644 --- a/tests/QS/regtest-ps-implicit-2-1/H2O_periodic.inp +++ b/tests/QS/regtest-ps-implicit-2-1/H2O_periodic.inp @@ -4,11 +4,10 @@ @SET OT 1 @SET LS off @SET RST off - &GLOBAL - PROJECT H2O_periodic - RUN_TYPE ENERGY PRINT_LEVEL MEDIUM + PROJECT H2O_periodic + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL @@ -16,18 +15,36 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 3 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN off + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES off + S_PRECONDITIONER NONE + &END LS_SCF + &MGRID + CUTOFF 180 + NGRIDS 4 + &RS_GRID + DISTRIBUTION_TYPE DISTRIBUTED + &END RS_GRID + &END MGRID &POISSON POISSON_SOLVER ${PS} &IMPLICIT BOUNDARY_CONDITIONS ${BC} - MAX_ITER 300 - TOL 1.0E-4 + MAX_ITER 300 OR_PARAMETER 1.0E-01 + TOL 1.0E-4 &DIELECTRIC - DIELECTRIC_CONSTANT 78.36 - RHO_MIN 1.0E-4 - RHO_MAX 1.0E-3 DERIVATIVE_METHOD cd5 + DIELECTRIC_CONSTANT 78.36 + RHO_MAX 1.0E-3 + RHO_MIN 1.0E-4 &END DIELECTRIC &END IMPLICIT &END POISSON @@ -41,13 +58,6 @@ STRIDE 1 1 1 &END V_HARTREE_CUBE &END PRINT - &MGRID - CUTOFF 180 - NGRIDS 4 - &RS_GRID - DISTRIBUTION_TYPE DISTRIBUTED - &END RS_GRID - &END MGRID &QS EPS_DEFAULT 1.0E-10 LS_SCF ${LS} @@ -56,41 +66,30 @@ BASIC_SPATIAL_OPTIMIZATION .TRUE. &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 3 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-7 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES off - PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 - &END LS_SCF &SCF - @IF ${Diag} - EPS_SCF 1.0E-5 - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 3 - SCF_GUESS ATOMIC - &MIXING - ALPHA 0.2 - &END MIXING - @ENDIF - @IF ${OT} - EPS_SCF 1.0E-4 - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 3 - SCF_GUESS ATOMIC - &OT - MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE_INVERSE - &END OT - &OUTER_SCF - MAX_SCF 3 - EPS_SCF 1.0E-4 - &END OUTER_SCF - @ENDIF +@IF ${Diag} + EPS_SCF 1.0E-5 + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 3 + SCF_GUESS ATOMIC + &MIXING + ALPHA 0.2 + &END MIXING +@ENDIF +@IF ${OT} + EPS_SCF 1.0E-4 + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 3 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-4 + MAX_SCF 3 + &END OUTER_SCF +@ENDIF &PRINT &RESTART ${RST} BACKUP_COPIES 0 @@ -110,9 +109,9 @@ ABC 8.0 8.0 8.0 &END CELL &COORD - O 4.9999870401 4.5606769781 4.5606769833 - H 5.0000000491 4.4536015938 5.5327585878 - H 5.0000000214 5.5327585972 4.4536017371 + O 4.9999870401 4.5606769781 4.5606769833 + H 5.0000000491 4.4536015938 5.5327585878 + H 5.0000000214 5.5327585972 4.4536017371 &END COORD &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH diff --git a/tests/QS/regtest-ps-implicit-2-1/H2plus2_implicit_md.inp b/tests/QS/regtest-ps-implicit-2-1/H2plus2_implicit_md.inp index a36e2a4b6f..2bf045c365 100644 --- a/tests/QS/regtest-ps-implicit-2-1/H2plus2_implicit_md.inp +++ b/tests/QS/regtest-ps-implicit-2-1/H2plus2_implicit_md.inp @@ -1,60 +1,36 @@ &GLOBAL - PROJECT H2plus2_implicit_md - RUN_TYPE MD PRINT_LEVEL MEDIUM + PROJECT H2plus2_implicit_md + RUN_TYPE MD ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW &END GLOBAL &MOTION &MD - STEPS 5 - TIMESTEP [fs] 0.125 - TEMPERATURE 300 ENSEMBLE NVE - &END -&END + STEPS 5 + TEMPERATURE 300 + TIMESTEP [fs] 0.125 + &END MD +&END MOTION &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS - CHARGE +2 - - &POISSON - POISSON_SOLVER IMPLICIT - &IMPLICIT - BOUNDARY_CONDITIONS PERIODIC - MAX_ITER 300 - TOL 1.0E-9 - OR_PARAMETER 1.0E-00 - &DIELECTRIC - DIELECTRIC_CORE_CORRECTION .TRUE. - DIELECTRIC_CONSTANT 2.0 - RHO_MIN 1.0e-4 - RHO_MAX 2.0e-3 - DERIVATIVE_METHOD cd7 - &END DIELECTRIC - &END IMPLICIT - &END POISSON - - &PRINT - &IMPLICIT_PSOLVER - &DIELECTRIC_CUBE off - STRIDE 1 1 1 - &END DIELECTRIC_CUBE - &END IMPLICIT_PSOLVER - &V_HARTREE_CUBE off - STRIDE 1 1 1 - &END V_HARTREE_CUBE - &E_DENSITY_CUBE off - STRIDE 1 1 1 - &END E_DENSITY_CUBE - &TOT_DENSITY_CUBE off - STRIDE 1 1 1 - &END TOT_DENSITY_CUBE - &END PRINT + POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN off + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES off + S_PRECONDITIONER NONE + &END LS_SCF &MGRID CUTOFF 250 NGRIDS 4 @@ -62,6 +38,38 @@ DISTRIBUTION_TYPE DISTRIBUTED &END RS_GRID &END MGRID + &POISSON + POISSON_SOLVER IMPLICIT + &IMPLICIT + BOUNDARY_CONDITIONS PERIODIC + MAX_ITER 300 + OR_PARAMETER 1.0E-00 + TOL 1.0E-9 + &DIELECTRIC + DERIVATIVE_METHOD cd7 + DIELECTRIC_CONSTANT 2.0 + DIELECTRIC_CORE_CORRECTION .TRUE. + RHO_MAX 2.0e-3 + RHO_MIN 1.0e-4 + &END DIELECTRIC + &END IMPLICIT + &END POISSON + &PRINT + &E_DENSITY_CUBE off + STRIDE 1 1 1 + &END E_DENSITY_CUBE + &IMPLICIT_PSOLVER + &DIELECTRIC_CUBE off + STRIDE 1 1 1 + &END DIELECTRIC_CUBE + &END IMPLICIT_PSOLVER + &TOT_DENSITY_CUBE off + STRIDE 1 1 1 + &END TOT_DENSITY_CUBE + &V_HARTREE_CUBE off + STRIDE 1 1 1 + &END V_HARTREE_CUBE + &END PRINT &QS EPS_DEFAULT 1.0E-10 LS_SCF off @@ -70,28 +78,17 @@ BASIC_SPATIAL_OPTIMIZATION .TRUE. &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 30 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-7 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES off - PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 - &END LS_SCF &SCF + EPS_SCF 1.0E-6 + MAX_SCF 31 SCF_GUESS ATOMIC - MAX_SCF 31 - EPS_SCF 1.0E-6 &OT MINIMIZER DIIS PRECONDITIONER FULL_ALL &END OT &OUTER_SCF - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 &END OUTER_SCF &PRINT &RESTART off @@ -112,8 +109,8 @@ ABC 8.0 8.0 8.0 &END CELL &COORD - H 3.500 4.000 4.000 - H 4.500 4.000 4.000 + H 3.500 4.000 4.000 + H 4.500 4.000 4.000 &END COORD &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH diff --git a/tests/QS/regtest-ps-implicit-2-1/Hplus_dbl_cstr_md.inp b/tests/QS/regtest-ps-implicit-2-1/Hplus_dbl_cstr_md.inp index ec916a4aa9..ca594a9e43 100644 --- a/tests/QS/regtest-ps-implicit-2-1/Hplus_dbl_cstr_md.inp +++ b/tests/QS/regtest-ps-implicit-2-1/Hplus_dbl_cstr_md.inp @@ -1,73 +1,88 @@ &GLOBAL - PROJECT Hplus_dbl_cstr_md - RUN_TYPE MD PRINT_LEVEL MEDIUM + PROJECT Hplus_dbl_cstr_md + RUN_TYPE MD ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW &END GLOBAL &MOTION &MD - STEPS 5 - TIMESTEP [fs] 0.125 - TEMPERATURE 300 ENSEMBLE NVE - &END -&END + STEPS 5 + TEMPERATURE 300 + TIMESTEP [fs] 0.125 + &END MD +&END MOTION &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS - CHARGE +1 - + POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN off + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES off + S_PRECONDITIONER NONE + &END LS_SCF + &MGRID + CUTOFF 200 + NGRIDS 4 + &RS_GRID + DISTRIBUTION_TYPE DISTRIBUTED + &END RS_GRID + &END MGRID &POISSON POISSON_SOLVER IMPLICIT &IMPLICIT BOUNDARY_CONDITIONS MIXED_PERIODIC - MAX_ITER 3000 - TOL 1.0E-12 + MAX_ITER 3000 OR_PARAMETER 1.0E-00 + TOL 1.0E-12 &DIELECTRIC - DIELECTRIC_CONSTANT 1.0 - RHO_MAX 1.0e-3 - RHO_MIN 1.0e-4 DERIVATIVE_METHOD cd7 + DIELECTRIC_CONSTANT 1.0 + RHO_MAX 1.0e-3 + RHO_MIN 1.0e-4 &END DIELECTRIC &DIRICHLET_BC &AA_PLANAR - v_D -3.00 - PARALLEL_PLANE YZ INTERCEPT 1.0 - Y_xtnt 0.0 7.9 - Z_xtnt 0.0 7.9 - n_prtn 1 1 - thickness 0.7 - smoothing_width 0.1 + N_PRTN 1 1 + PARALLEL_PLANE YZ + SMOOTHING_WIDTH 0.1 + THICKNESS 0.7 + V_D -3.00 + Y_XTNT 0.0 7.9 + Z_XTNT 0.0 7.9 &END AA_PLANAR &AA_PLANAR - v_D 3.00 - PARALLEL_PLANE YZ INTERCEPT 7.0 - Y_xtnt 0.0 7.9 - Z_xtnt 0.0 7.9 - n_prtn 1 1 - thickness 0.7 - smoothing_width 0.1 + N_PRTN 1 1 + PARALLEL_PLANE YZ + SMOOTHING_WIDTH 0.1 + THICKNESS 0.7 + V_D 3.00 + Y_XTNT 0.0 7.9 + Z_XTNT 0.0 7.9 &END AA_PLANAR &END DIRICHLET_BC &END IMPLICIT &END POISSON - &PRINT &IMPLICIT_PSOLVER &DIELECTRIC_CUBE off STRIDE 1 1 1 &END DIELECTRIC_CUBE &DIRICHLET_BC_CUBE off - TILE_CUBES .false. STRIDE 1 1 1 + TILE_CUBES .false. &END DIRICHLET_BC_CUBE &DIRICHLET_CSTR_CHARGE_CUBE off STRIDE 1 1 1 @@ -77,13 +92,6 @@ STRIDE 1 1 1 &END V_HARTREE_CUBE &END PRINT - &MGRID - CUTOFF 200 - NGRIDS 4 - &RS_GRID - DISTRIBUTION_TYPE DISTRIBUTED - &END RS_GRID - &END MGRID &QS EPS_DEFAULT 1.0E-10 LS_SCF off @@ -92,41 +100,30 @@ BASIC_SPATIAL_OPTIMIZATION .TRUE. &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 30 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-7 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES off - PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 - &END LS_SCF &SCF + EPS_SCF 1.0E-6 + MAX_SCF 31 SCF_GUESS ATOMIC - MAX_SCF 31 - EPS_SCF 1.0E-6 &OT MINIMIZER DIIS PRECONDITIONER FULL_ALL &END OT &OUTER_SCF - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 &END OUTER_SCF &PRINT - &RESTART_HISTORY - &EACH - MD 1 - &END EACH - &END RESTART_HISTORY &RESTART off BACKUP_COPIES 0 &EACH QS_SCF 10 &END EACH &END RESTART + &RESTART_HISTORY + &EACH + MD 1 + &END EACH + &END RESTART_HISTORY &END PRINT &END SCF &XC diff --git a/tests/QS/regtest-ps-implicit-2-2/H2O_mixed_periodic_aa_planar.inp b/tests/QS/regtest-ps-implicit-2-2/H2O_mixed_periodic_aa_planar.inp index c0124636ed..6a856f0c17 100644 --- a/tests/QS/regtest-ps-implicit-2-2/H2O_mixed_periodic_aa_planar.inp +++ b/tests/QS/regtest-ps-implicit-2-2/H2O_mixed_periodic_aa_planar.inp @@ -4,11 +4,10 @@ @SET OT 1 @SET LS off @SET RST off - &GLOBAL - PROJECT H2O_mixed_periodic_aa_planar - RUN_TYPE ENERGY PRINT_LEVEL MEDIUM + PROJECT H2O_mixed_periodic_aa_planar + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL @@ -16,29 +15,47 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 3 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN off + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES off + S_PRECONDITIONER NONE + &END LS_SCF + &MGRID + CUTOFF 150 + NGRIDS 4 + &RS_GRID + DISTRIBUTION_TYPE DISTRIBUTED + &END RS_GRID + &END MGRID &POISSON POISSON_SOLVER ${PS} &IMPLICIT BOUNDARY_CONDITIONS ${BC} - MAX_ITER 300 - TOL 1.0E-4 + MAX_ITER 300 OR_PARAMETER 1.0E-01 + TOL 1.0E-4 &DIELECTRIC - DIELECTRIC_CONSTANT 78.36 - RHO_MIN 1.0E-4 - RHO_MAX 1.0E-3 DERIVATIVE_METHOD cd5 + DIELECTRIC_CONSTANT 78.36 + RHO_MAX 1.0E-3 + RHO_MIN 1.0E-4 &END DIELECTRIC &DIRICHLET_BC &AA_PLANAR - v_D 0.01 - PARALLEL_PLANE XZ INTERCEPT 7.5 - X_xtnt 0.5 7.5 - Z_xtnt 0.5 7.5 - n_prtn 3 1 - thickness 0.7 - smoothing_width 0.1 + N_PRTN 3 1 + PARALLEL_PLANE XZ + SMOOTHING_WIDTH 0.1 + THICKNESS 0.7 + V_D 0.01 + X_XTNT 0.5 7.5 + Z_XTNT 0.5 7.5 &END AA_PLANAR &END DIRICHLET_BC &END IMPLICIT @@ -49,8 +66,8 @@ STRIDE 1 1 1 &END DIELECTRIC_CUBE &DIRICHLET_BC_CUBE off - TILE_CUBES .false. STRIDE 1 1 1 + TILE_CUBES .false. &END DIRICHLET_BC_CUBE &DIRICHLET_CSTR_CHARGE_CUBE off STRIDE 1 1 1 @@ -60,13 +77,6 @@ STRIDE 1 1 1 &END V_HARTREE_CUBE &END PRINT - &MGRID - CUTOFF 150 - NGRIDS 4 - &RS_GRID - DISTRIBUTION_TYPE DISTRIBUTED - &END RS_GRID - &END MGRID &QS EPS_DEFAULT 1.0E-10 LS_SCF ${LS} @@ -75,41 +85,30 @@ BASIC_SPATIAL_OPTIMIZATION .TRUE. &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 3 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-7 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES off - PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 - &END LS_SCF &SCF - @IF ${Diag} - EPS_SCF 1.0E-5 - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 3 - SCF_GUESS ATOMIC - &MIXING - ALPHA 0.2 - &END MIXING - @ENDIF - @IF ${OT} - EPS_SCF 1.0E-4 - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 3 - SCF_GUESS ATOMIC - &OT - MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE_INVERSE - &END OT - &OUTER_SCF - MAX_SCF 3 - EPS_SCF 1.0E-4 - &END OUTER_SCF - @ENDIF +@IF ${Diag} + EPS_SCF 1.0E-5 + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 3 + SCF_GUESS ATOMIC + &MIXING + ALPHA 0.2 + &END MIXING +@ENDIF +@IF ${OT} + EPS_SCF 1.0E-4 + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 3 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-4 + MAX_SCF 3 + &END OUTER_SCF +@ENDIF &PRINT &RESTART ${RST} BACKUP_COPIES 0 @@ -129,9 +128,9 @@ ABC 8.0 8.0 8.0 &END CELL &COORD - O 3.9999870401 3.5606769781 3.5606769833 - H 4.0000000491 3.4536015938 4.5327585878 - H 4.0000000214 4.5327585972 3.4536017371 + O 3.9999870401 3.5606769781 3.5606769833 + H 4.0000000491 3.4536015938 4.5327585878 + H 4.0000000214 4.5327585972 3.4536017371 &END COORD &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH diff --git a/tests/QS/regtest-ps-implicit-2-2/H2O_mixed_periodic_planar.inp b/tests/QS/regtest-ps-implicit-2-2/H2O_mixed_periodic_planar.inp index 3dc74c1edd..cb5b2af641 100644 --- a/tests/QS/regtest-ps-implicit-2-2/H2O_mixed_periodic_planar.inp +++ b/tests/QS/regtest-ps-implicit-2-2/H2O_mixed_periodic_planar.inp @@ -4,11 +4,10 @@ @SET OT 1 @SET LS off @SET RST off - &GLOBAL - PROJECT H2O_mixed_periodic_planar - RUN_TYPE ENERGY PRINT_LEVEL MEDIUM + PROJECT H2O_mixed_periodic_planar + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL @@ -16,28 +15,46 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 3 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN off + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES off + S_PRECONDITIONER NONE + &END LS_SCF + &MGRID + CUTOFF 150 + NGRIDS 4 + &RS_GRID + DISTRIBUTION_TYPE DISTRIBUTED + &END RS_GRID + &END MGRID &POISSON POISSON_SOLVER ${PS} &IMPLICIT BOUNDARY_CONDITIONS ${BC} - MAX_ITER 300 - TOL 1.0E-4 + MAX_ITER 300 OR_PARAMETER 1.0E-01 + TOL 1.0E-4 &DIELECTRIC - DIELECTRIC_CONSTANT 78.36 - RHO_MIN 1.0E-4 - RHO_MAX 1.0E-3 DERIVATIVE_METHOD cd5 + DIELECTRIC_CONSTANT 78.36 + RHO_MAX 1.0E-3 + RHO_MIN 1.0E-4 &END DIELECTRIC &DIRICHLET_BC &PLANAR - v_D 0.01 - A 1.1523 3.9377 1.3945 - B 2.1523 5.9377 6.3945 - C 5.1523 6.9377 5.3945 - n_prtn 2 3 - thickness 0.7 - smoothing_width 0.1 + A 1.1523 3.9377 1.3945 + B 2.1523 5.9377 6.3945 + C 5.1523 6.9377 5.3945 + N_PRTN 2 3 + SMOOTHING_WIDTH 0.1 + THICKNESS 0.7 + V_D 0.01 &END PLANAR &END DIRICHLET_BC &END IMPLICIT @@ -48,8 +65,8 @@ STRIDE 1 1 1 &END DIELECTRIC_CUBE &DIRICHLET_BC_CUBE off - TILE_CUBES .false. STRIDE 1 1 1 + TILE_CUBES .false. &END DIRICHLET_BC_CUBE &DIRICHLET_CSTR_CHARGE_CUBE off STRIDE 1 1 1 @@ -59,13 +76,6 @@ STRIDE 1 1 1 &END V_HARTREE_CUBE &END PRINT - &MGRID - CUTOFF 150 - NGRIDS 4 - &RS_GRID - DISTRIBUTION_TYPE DISTRIBUTED - &END RS_GRID - &END MGRID &QS EPS_DEFAULT 1.0E-10 LS_SCF ${LS} @@ -74,41 +84,30 @@ BASIC_SPATIAL_OPTIMIZATION .TRUE. &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 3 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-7 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES off - PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 - &END LS_SCF &SCF - @IF ${Diag} - EPS_SCF 1.0E-5 - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 3 - SCF_GUESS ATOMIC - &MIXING - ALPHA 0.2 - &END MIXING - @ENDIF - @IF ${OT} - EPS_SCF 1.0E-4 - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 3 - SCF_GUESS ATOMIC - &OT - MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE_INVERSE - &END OT - &OUTER_SCF - MAX_SCF 3 - EPS_SCF 1.0E-4 - &END OUTER_SCF - @ENDIF +@IF ${Diag} + EPS_SCF 1.0E-5 + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 3 + SCF_GUESS ATOMIC + &MIXING + ALPHA 0.2 + &END MIXING +@ENDIF +@IF ${OT} + EPS_SCF 1.0E-4 + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 3 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-4 + MAX_SCF 3 + &END OUTER_SCF +@ENDIF &PRINT &RESTART ${RST} BACKUP_COPIES 0 @@ -128,9 +127,9 @@ ABC 8.0 8.0 8.0 &END CELL &COORD - O 3.9999870401 3.5606769781 3.5606769833 - H 4.0000000491 3.4536015938 4.5327585878 - H 4.0000000214 4.5327585972 3.4536017371 + O 3.9999870401 3.5606769781 3.5606769833 + H 4.0000000491 3.4536015938 4.5327585878 + H 4.0000000214 4.5327585972 3.4536017371 &END COORD &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH diff --git a/tests/QS/regtest-ps-implicit-2-2/H2O_spatial_rho_dep_dielec.inp b/tests/QS/regtest-ps-implicit-2-2/H2O_spatial_rho_dep_dielec.inp index ec4ba26246..d1db3f8139 100644 --- a/tests/QS/regtest-ps-implicit-2-2/H2O_spatial_rho_dep_dielec.inp +++ b/tests/QS/regtest-ps-implicit-2-2/H2O_spatial_rho_dep_dielec.inp @@ -1,8 +1,8 @@ # implicit Poisson solver with spatially density dependent dielectric constant &GLOBAL - PROJECT H2O_spatial_rho_dep_dielec - RUN_TYPE ENERGY PRINT_LEVEL MEDIUM + PROJECT H2O_spatial_rho_dep_dielec + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL @@ -10,30 +10,48 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 3 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN off + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES off + S_PRECONDITIONER NONE + &END LS_SCF + &MGRID + CUTOFF 180 + NGRIDS 4 + &RS_GRID + DISTRIBUTION_TYPE DISTRIBUTED + &END RS_GRID + &END MGRID &POISSON POISSON_SOLVER IMPLICIT &IMPLICIT BOUNDARY_CONDITIONS PERIODIC - MAX_ITER 300 - TOL 1.0E-5 + MAX_ITER 300 OR_PARAMETER 1.0E-00 + TOL 1.0E-5 &DIELECTRIC - DIELECTRIC_FUNCTION_TYPE spatially_rho_dependent - DIELECTRIC_CONSTANT 5.0 - RHO_MIN 1.0E-4 - RHO_MAX 1.0E-3 DERIVATIVE_METHOD cd5 + DIELECTRIC_CONSTANT 5.0 + DIELECTRIC_FUNCTION_TYPE spatially_rho_dependent + RHO_MAX 1.0E-3 + RHO_MIN 1.0E-4 &DIELEC_XAA_ANNULAR - epsilon 8.0 - X_xtnt 0.5 7.5 - base_center 4.0 4.0 - base_radii 1.5 2.0 - smoothing_width 0.5 + BASE_CENTER 4.0 4.0 + BASE_RADII 1.5 2.0 + EPSILON 8.0 + SMOOTHING_WIDTH 0.5 + X_XTNT 0.5 7.5 &END DIELEC_XAA_ANNULAR &END DIELECTRIC &END IMPLICIT - &END POISSON - &PRINT + &END POISSON + &PRINT &IMPLICIT_PSOLVER &DIELECTRIC_CUBE off STRIDE 1 1 1 @@ -42,46 +60,28 @@ &V_HARTREE_CUBE off STRIDE 1 1 1 &END V_HARTREE_CUBE - &END PRINT - &MGRID - CUTOFF 180 - NGRIDS 4 - &RS_GRID - DISTRIBUTION_TYPE DISTRIBUTED - &END RS_GRID - &END MGRID + &END PRINT &QS EPS_DEFAULT 1.0E-10 - EPS_FILTER_MATRIX 0.1 + EPS_FILTER_MATRIX 0.1 LS_SCF off &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 3 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-7 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES off - PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 - &END LS_SCF &SCF - EPS_SCF 1.0E-4 + EPS_SCF 1.0E-4 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 3 + MAX_SCF 3 SCF_GUESS ATOMIC &OT MINIMIZER DIIS PRECONDITIONER FULL_SINGLE_INVERSE &END OT &OUTER_SCF - MAX_SCF 3 EPS_SCF 1.0E-4 + MAX_SCF 3 &END OUTER_SCF &PRINT &RESTART off @@ -103,9 +103,9 @@ MULTIPLE_UNIT_CELL 1 1 1 &END CELL &COORD - O 4.9999870401 4.5606769781 4.5606769833 - H 5.0000000491 4.4536015938 5.5327585878 - H 5.0000000214 5.5327585972 4.4536017371 + O 4.9999870401 4.5606769781 4.5606769833 + H 5.0000000491 4.4536015938 5.5327585878 + H 5.0000000214 5.5327585972 4.4536017371 &END COORD &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH diff --git a/tests/QS/regtest-ps-implicit-2-3/H2O_mixed_periodic_cuboidal.inp b/tests/QS/regtest-ps-implicit-2-3/H2O_mixed_periodic_cuboidal.inp index 8faaa2331a..2c0b4b1537 100644 --- a/tests/QS/regtest-ps-implicit-2-3/H2O_mixed_periodic_cuboidal.inp +++ b/tests/QS/regtest-ps-implicit-2-3/H2O_mixed_periodic_cuboidal.inp @@ -4,11 +4,10 @@ @SET OT 1 @SET LS off @SET RST off - &GLOBAL - PROJECT H2O_mixed_periodic_cuboidal - RUN_TYPE ENERGY PRINT_LEVEL MEDIUM + PROJECT H2O_mixed_periodic_cuboidal + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL @@ -16,27 +15,45 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 3 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN off + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES off + S_PRECONDITIONER NONE + &END LS_SCF + &MGRID + CUTOFF 150 + NGRIDS 4 + &RS_GRID + DISTRIBUTION_TYPE DISTRIBUTED + &END RS_GRID + &END MGRID &POISSON POISSON_SOLVER ${PS} &IMPLICIT BOUNDARY_CONDITIONS ${BC} - MAX_ITER 300 - TOL 1.0E-4 + MAX_ITER 300 OR_PARAMETER 1.0E-01 + TOL 1.0E-4 &DIELECTRIC - DIELECTRIC_CONSTANT 78.36 - RHO_MIN 1.0E-4 - RHO_MAX 1.0E-3 DERIVATIVE_METHOD cd3 + DIELECTRIC_CONSTANT 78.36 + RHO_MAX 1.0E-3 + RHO_MIN 1.0E-4 &END DIELECTRIC &DIRICHLET_BC &AA_CUBOIDAL - v_D 0.01 - X_xtnt 0.5 2.5 - Y_xtnt 0.5 7.5 - Z_xtnt 0.5 7.5 - n_prtn 1 3 1 - smoothing_width 0.2 + N_PRTN 1 3 1 + SMOOTHING_WIDTH 0.2 + V_D 0.01 + X_XTNT 0.5 2.5 + Y_XTNT 0.5 7.5 + Z_XTNT 0.5 7.5 &END AA_CUBOIDAL &END DIRICHLET_BC &END IMPLICIT @@ -47,8 +64,8 @@ STRIDE 1 1 1 &END DIELECTRIC_CUBE &DIRICHLET_BC_CUBE off - TILE_CUBES .false. STRIDE 1 1 1 + TILE_CUBES .false. &END DIRICHLET_BC_CUBE &DIRICHLET_CSTR_CHARGE_CUBE off STRIDE 1 1 1 @@ -58,13 +75,6 @@ STRIDE 1 1 1 &END V_HARTREE_CUBE &END PRINT - &MGRID - CUTOFF 150 - NGRIDS 4 - &RS_GRID - DISTRIBUTION_TYPE DISTRIBUTED - &END RS_GRID - &END MGRID &QS EPS_DEFAULT 1.0E-10 LS_SCF ${LS} @@ -73,41 +83,30 @@ BASIC_SPATIAL_OPTIMIZATION .TRUE. &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 3 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-7 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES off - PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 - &END LS_SCF &SCF - @IF ${Diag} - EPS_SCF 1.0E-5 - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 3 - SCF_GUESS ATOMIC - &MIXING - ALPHA 0.2 - &END MIXING - @ENDIF - @IF ${OT} - EPS_SCF 1.0E-4 - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 3 - SCF_GUESS ATOMIC - &OT - MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE_INVERSE - &END OT - &OUTER_SCF - MAX_SCF 3 - EPS_SCF 1.0E-4 - &END OUTER_SCF - @ENDIF +@IF ${Diag} + EPS_SCF 1.0E-5 + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 3 + SCF_GUESS ATOMIC + &MIXING + ALPHA 0.2 + &END MIXING +@ENDIF +@IF ${OT} + EPS_SCF 1.0E-4 + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 3 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-4 + MAX_SCF 3 + &END OUTER_SCF +@ENDIF &PRINT &RESTART ${RST} BACKUP_COPIES 0 @@ -127,9 +126,9 @@ ABC 8.0 8.0 8.0 &END CELL &COORD - O 3.9999870401 3.5606769781 3.5606769833 - H 4.0000000491 3.4536015938 4.5327585878 - H 4.0000000214 4.5327585972 3.4536017371 + O 3.9999870401 3.5606769781 3.5606769833 + H 4.0000000491 3.4536015938 4.5327585878 + H 4.0000000214 4.5327585972 3.4536017371 &END COORD &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH diff --git a/tests/QS/regtest-ps-implicit-2-3/H2O_mixed_periodic_cylindrical.inp b/tests/QS/regtest-ps-implicit-2-3/H2O_mixed_periodic_cylindrical.inp index 59b4f04076..dd7a8461c3 100644 --- a/tests/QS/regtest-ps-implicit-2-3/H2O_mixed_periodic_cylindrical.inp +++ b/tests/QS/regtest-ps-implicit-2-3/H2O_mixed_periodic_cylindrical.inp @@ -4,11 +4,10 @@ @SET OT 1 @SET LS off @SET RST off - &GLOBAL - PROJECT H2O_mixed_periodic_cylindrical - RUN_TYPE ENERGY PRINT_LEVEL MEDIUM + PROJECT H2O_mixed_periodic_cylindrical + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL @@ -16,31 +15,49 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 3 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN off + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES off + S_PRECONDITIONER NONE + &END LS_SCF + &MGRID + CUTOFF 100 + NGRIDS 4 + &RS_GRID + DISTRIBUTION_TYPE DISTRIBUTED + &END RS_GRID + &END MGRID &POISSON POISSON_SOLVER ${PS} &IMPLICIT BOUNDARY_CONDITIONS ${BC} - MAX_ITER 300 - TOL 1.0E-3 + MAX_ITER 300 OR_PARAMETER 1.0E-01 + TOL 1.0E-3 &DIELECTRIC - DIELECTRIC_CONSTANT 78.36 - RHO_MIN 1.0E-4 - RHO_MAX 1.0E-3 DERIVATIVE_METHOD cd3 + DIELECTRIC_CONSTANT 78.36 + RHO_MAX 1.0E-3 + RHO_MIN 1.0E-4 &END DIELECTRIC &DIRICHLET_BC &AA_CYLINDRICAL - v_D 0.01 - parallel_axis X - xtnt 0.5 7.5 - base_center 4.0 4.0 - base_radius 3.5 - apx_type CIRCUMSCRIBED - n_sides 15 - thickness 0.47 - n_prtn 1 2 - smoothing_width 0.1 + APX_TYPE CIRCUMSCRIBED + BASE_CENTER 4.0 4.0 + BASE_RADIUS 3.5 + N_PRTN 1 2 + N_SIDES 15 + PARALLEL_AXIS X + SMOOTHING_WIDTH 0.1 + THICKNESS 0.47 + V_D 0.01 + XTNT 0.5 7.5 &END AA_CYLINDRICAL &END DIRICHLET_BC &END IMPLICIT @@ -51,8 +68,8 @@ STRIDE 1 1 1 &END DIELECTRIC_CUBE &DIRICHLET_BC_CUBE off - TILE_CUBES .false. STRIDE 1 1 1 + TILE_CUBES .false. &END DIRICHLET_BC_CUBE &DIRICHLET_CSTR_CHARGE_CUBE off STRIDE 1 1 1 @@ -62,13 +79,6 @@ STRIDE 1 1 1 &END V_HARTREE_CUBE &END PRINT - &MGRID - CUTOFF 100 - NGRIDS 4 - &RS_GRID - DISTRIBUTION_TYPE DISTRIBUTED - &END RS_GRID - &END MGRID &QS EPS_DEFAULT 1.0E-10 LS_SCF ${LS} @@ -77,41 +87,30 @@ BASIC_SPATIAL_OPTIMIZATION .TRUE. &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 3 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-7 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER NONE - REPORT_ALL_SPARSITIES off - PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 - &END LS_SCF &SCF - @IF ${Diag} - EPS_SCF 1.0E-5 - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 3 - SCF_GUESS ATOMIC - &MIXING - ALPHA 0.2 - &END MIXING - @ENDIF - @IF ${OT} - EPS_SCF 1.0E-3 - IGNORE_CONVERGENCE_FAILURE - MAX_SCF 3 - SCF_GUESS ATOMIC - &OT - MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE_INVERSE - &END OT - &OUTER_SCF - MAX_SCF 3 - EPS_SCF 1.0E-3 - &END OUTER_SCF - @ENDIF +@IF ${Diag} + EPS_SCF 1.0E-5 + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 3 + SCF_GUESS ATOMIC + &MIXING + ALPHA 0.2 + &END MIXING +@ENDIF +@IF ${OT} + EPS_SCF 1.0E-3 + IGNORE_CONVERGENCE_FAILURE + MAX_SCF 3 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-3 + MAX_SCF 3 + &END OUTER_SCF +@ENDIF &PRINT &RESTART ${RST} BACKUP_COPIES 0 @@ -131,9 +130,9 @@ ABC 8.0 8.0 8.0 &END CELL &COORD - O 3.9999870401 3.5606769781 3.5606769833 - H 4.0000000491 3.4536015938 4.5327585878 - H 4.0000000214 4.5327585972 3.4536017371 + O 3.9999870401 3.5606769781 3.5606769833 + H 4.0000000491 3.4536015938 4.5327585878 + H 4.0000000214 4.5327585972 3.4536017371 &END COORD &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH diff --git a/tests/QS/regtest-rel/Hg_rel.inp b/tests/QS/regtest-rel/Hg_rel.inp index 80e1137ded..d509c6ff5d 100644 --- a/tests/QS/regtest-rel/Hg_rel.inp +++ b/tests/QS/regtest-rel/Hg_rel.inp @@ -1,38 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT test + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL - &RELATIVISTIC - METHOD ZORA - ZORA_TYPE scMP - TRANSFORMATION ATOM - &END RELATIVISTIC &MGRID CUTOFF 200 NGRIDS 1 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &END POISSON &QS EPS_DEFAULT 1.0E-12 METHOD GAPW &END QS + &RELATIVISTIC + METHOD ZORA + TRANSFORMATION ATOM + ZORA_TYPE scMP + &END RELATIVISTIC &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-5 MAX_SCF 10 - &OUTER_SCF - EPS_SCF 1.0E-5 - &END + SCF_GUESS ATOMIC &OT - MINIMIZER DIIS - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END + ENERGY_GAP 0.001 + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT + &OUTER_SCF + EPS_SCF 1.0E-5 + &END OUTER_SCF &END SCF - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &END POISSON &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL @@ -44,111 +50,106 @@ PERIODIC NONE &END CELL &COORD - Hg 0.000000 0.000000 0.000000 + Hg 0.000000 0.000000 0.000000 &END COORD &KIND Hg POTENTIAL ALL + &BASIS + 6 + 1 0 0 20 20 + 43662492.6604555 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 22297831.7330222 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 11387194.5850786 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 5815282.94190191 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 2969784.65079438 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 1516627.98873367 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 774520.959152738 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 395537.152566831 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 201995.358823884 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + 103156.238855453 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 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63.5609952513411 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 32.4597220758638 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 - 16.5767315800501 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 - 8.46550778330153 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 - 4.32321786011102 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 - 2.20780762884063 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 - 1.12749685157938 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 - 0.575797063890464 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 - &END + 0.50000000 + &END POTENTIAL &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT test - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-rel/h2o-1.inp b/tests/QS/regtest-rel/h2o-1.inp index 08d7137e58..2310b6f003 100644 --- a/tests/QS/regtest-rel/h2o-1.inp +++ b/tests/QS/regtest-rel/h2o-1.inp @@ -1,35 +1,41 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT water + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL - &RELATIVISTIC - METHOD DKH - DKH_ORDER 2 - TRANSFORMATION ATOM - &END RELATIVISTIC &MGRID CUTOFF 200 NGRIDS 5 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &END POISSON &QS EPS_DEFAULT 1.0E-12 METHOD GAPW &END QS + &RELATIVISTIC + DKH_ORDER 2 + METHOD DKH + TRANSFORMATION ATOM + &END RELATIVISTIC &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-4 MAX_SCF 20 + SCF_GUESS ATOMIC &OT - MINIMIZER DIIS - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END + ENERGY_GAP 0.001 + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT &END SCF - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &END POISSON &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL @@ -41,22 +47,17 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 0.500000 0.750000 - H 0.000000 -0.500000 0.750000 + O 0.000000 0.000000 0.000000 + H 0.000000 0.500000 0.750000 + H 0.000000 -0.500000 0.750000 &END COORD &KIND O - POTENTIAL ALL BASIS_SET DZ-ANO + POTENTIAL ALL &END KIND &KIND H - POTENTIAL ALL BASIS_SET DZ-ANO + POTENTIAL ALL &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-rel/h2o-2.inp b/tests/QS/regtest-rel/h2o-2.inp index ed4a7eadbc..97b0e1decf 100644 --- a/tests/QS/regtest-rel/h2o-2.inp +++ b/tests/QS/regtest-rel/h2o-2.inp @@ -1,35 +1,41 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT water + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL - &RELATIVISTIC - METHOD DKH - DKH_ORDER 3 - TRANSFORMATION ATOM - &END RELATIVISTIC &MGRID CUTOFF 200 NGRIDS 5 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &END POISSON &QS EPS_DEFAULT 1.0E-12 METHOD GAPW &END QS + &RELATIVISTIC + DKH_ORDER 3 + METHOD DKH + TRANSFORMATION ATOM + &END RELATIVISTIC &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-4 MAX_SCF 20 + SCF_GUESS ATOMIC &OT - MINIMIZER DIIS - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END + ENERGY_GAP 0.001 + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT &END SCF - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &END POISSON &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL @@ -41,22 +47,17 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 0.500000 0.750000 - H 0.000000 -0.500000 0.750000 + O 0.000000 0.000000 0.000000 + H 0.000000 0.500000 0.750000 + H 0.000000 -0.500000 0.750000 &END COORD &KIND O - POTENTIAL ALL BASIS_SET DZ-ANO + POTENTIAL ALL &END KIND &KIND H - POTENTIAL ALL BASIS_SET DZ-ANO + POTENTIAL ALL &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-rel/h2o-3.inp b/tests/QS/regtest-rel/h2o-3.inp index f728563cde..1ee7d80066 100644 --- a/tests/QS/regtest-rel/h2o-3.inp +++ b/tests/QS/regtest-rel/h2o-3.inp @@ -1,35 +1,50 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT water + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 5 + TEMPERATURE 150.0 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL - &RELATIVISTIC - METHOD ZORA - ZORA_TYPE scMP - TRANSFORMATION ATOM - &END RELATIVISTIC &MGRID CUTOFF 200 NGRIDS 5 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &END POISSON &QS EPS_DEFAULT 1.0E-12 METHOD GAPW &END QS + &RELATIVISTIC + METHOD ZORA + TRANSFORMATION ATOM + ZORA_TYPE scMP + &END RELATIVISTIC &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-4 MAX_SCF 20 + SCF_GUESS ATOMIC &OT - MINIMIZER DIIS - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END + ENERGY_GAP 0.001 + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT &END SCF - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &END POISSON &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL @@ -41,31 +56,17 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 0.500000 0.750000 - H 0.000000 -0.500000 0.750000 + O 0.000000 0.000000 0.000000 + H 0.000000 0.500000 0.750000 + H 0.000000 -0.500000 0.750000 &END COORD &KIND O - POTENTIAL ALL BASIS_SET DZ-ANO + POTENTIAL ALL &END KIND &KIND H - POTENTIAL ALL BASIS_SET DZ-ANO + POTENTIAL ALL &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 5 - TIMESTEP 0.5 - TEMPERATURE 150.0 - &END MD -&END MOTION - diff --git a/tests/QS/regtest-rel/h2o-4.inp b/tests/QS/regtest-rel/h2o-4.inp index 6f5d7c7694..200792dfb6 100644 --- a/tests/QS/regtest-rel/h2o-4.inp +++ b/tests/QS/regtest-rel/h2o-4.inp @@ -1,35 +1,41 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT water + RUN_TYPE GEO_OPT +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL - &RELATIVISTIC - METHOD ZORA - ZORA_TYPE scMP - TRANSFORMATION ATOM - &END RELATIVISTIC &MGRID CUTOFF 200 NGRIDS 5 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &END POISSON &QS EPS_DEFAULT 1.0E-12 METHOD GAPW &END QS + &RELATIVISTIC + METHOD ZORA + TRANSFORMATION ATOM + ZORA_TYPE scMP + &END RELATIVISTIC &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-4 MAX_SCF 20 + SCF_GUESS ATOMIC &OT - MINIMIZER DIIS - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END + ENERGY_GAP 0.001 + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT &END SCF - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &END POISSON &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL @@ -41,22 +47,17 @@ PERIODIC NONE &END CELL &COORD - O 0.0000 0.0000 0.0556 - H 0.0000 0.7426 0.6586 - H 0.0000 -0.7426 0.6586 + O 0.0000 0.0000 0.0556 + H 0.0000 0.7426 0.6586 + H 0.0000 -0.7426 0.6586 &END COORD &KIND O - POTENTIAL ALL BASIS_SET DZ-ANO + POTENTIAL ALL &END KIND &KIND H - POTENTIAL ALL BASIS_SET DZ-ANO + POTENTIAL ALL &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-rel/h2o-5.inp b/tests/QS/regtest-rel/h2o-5.inp index c86b03da6b..547207d4a3 100644 --- a/tests/QS/regtest-rel/h2o-5.inp +++ b/tests/QS/regtest-rel/h2o-5.inp @@ -1,40 +1,46 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT water + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - LSD - CHARGE +1 BASIS_SET_FILE_NAME BASIS_SET + CHARGE +1 + LSD POTENTIAL_FILE_NAME POTENTIAL - &RELATIVISTIC - METHOD DKH - DKH_ORDER 2 - TRANSFORMATION ATOM - &END RELATIVISTIC &MGRID CUTOFF 200 NGRIDS 5 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &END POISSON &QS EPS_DEFAULT 1.0E-12 METHOD GAPW &END QS + &RELATIVISTIC + DKH_ORDER 2 + METHOD DKH + TRANSFORMATION ATOM + &END RELATIVISTIC &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-4 MAX_SCF 7 - &OUTER_SCF - EPS_SCF 1.0E-4 - &END + SCF_GUESS ATOMIC &OT - MINIMIZER DIIS - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END + ENERGY_GAP 0.001 + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT + &OUTER_SCF + EPS_SCF 1.0E-4 + &END OUTER_SCF &END SCF - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &END POISSON &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL @@ -46,22 +52,17 @@ PERIODIC NONE &END CELL &COORD - O 0.0000 0.0000 0.0555 - H 0.0000 0.7426 0.6587 - H 0.0000 -0.7426 0.6587 + O 0.0000 0.0000 0.0555 + H 0.0000 0.7426 0.6587 + H 0.0000 -0.7426 0.6587 &END COORD &KIND O - POTENTIAL ALL BASIS_SET DZ-ANO + POTENTIAL ALL &END KIND &KIND H - POTENTIAL ALL BASIS_SET DZ-ANO + POTENTIAL ALL &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-rel/h2o.inp b/tests/QS/regtest-rel/h2o.inp index 08d7137e58..2310b6f003 100644 --- a/tests/QS/regtest-rel/h2o.inp +++ b/tests/QS/regtest-rel/h2o.inp @@ -1,35 +1,41 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT water + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL - &RELATIVISTIC - METHOD DKH - DKH_ORDER 2 - TRANSFORMATION ATOM - &END RELATIVISTIC &MGRID CUTOFF 200 NGRIDS 5 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER ANALYTIC + &END POISSON &QS EPS_DEFAULT 1.0E-12 METHOD GAPW &END QS + &RELATIVISTIC + DKH_ORDER 2 + METHOD DKH + TRANSFORMATION ATOM + &END RELATIVISTIC &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-4 MAX_SCF 20 + SCF_GUESS ATOMIC &OT - MINIMIZER DIIS - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END + ENERGY_GAP 0.001 + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT &END SCF - &POISSON - PERIODIC NONE - POISSON_SOLVER ANALYTIC - &END POISSON &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL @@ -41,22 +47,17 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 0.500000 0.750000 - H 0.000000 -0.500000 0.750000 + O 0.000000 0.000000 0.000000 + H 0.000000 0.500000 0.750000 + H 0.000000 -0.500000 0.750000 &END COORD &KIND O - POTENTIAL ALL BASIS_SET DZ-ANO + POTENTIAL ALL &END KIND &KIND H - POTENTIAL ALL BASIS_SET DZ-ANO + POTENTIAL ALL &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT water - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/regtest-ri-laplace-mp2-cubic-2/CH3_md.inp b/tests/QS/regtest-ri-laplace-mp2-cubic-2/CH3_md.inp index 1164beb371..078c6afc0d 100644 --- a/tests/QS/regtest-ri-laplace-mp2-cubic-2/CH3_md.inp +++ b/tests/QS/regtest-ri-laplace-mp2-cubic-2/CH3_md.inp @@ -1,43 +1,45 @@ &GLOBAL - PROJECT CH3_md PRINT_LEVEL MEDIUM + PROJECT CH3_md RUN_TYPE MD &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &MOTION &MD ENSEMBLE NVE - STEPS 1 - &END + STEPS 1 + &END MD &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME HFX_BASIS + MULTIPLICITY 2 + POTENTIAL_FILE_NAME POTENTIAL SORT_BASIS EXP - POTENTIAL_FILE_NAME POTENTIAL + UKS &MGRID - CUTOFF 200 - REL_CUTOFF 30 + CUTOFF 200 + REL_CUTOFF 30 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER MT &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-12 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-6 MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 &SCREENING @@ -47,45 +49,45 @@ &END HF &WF_CORRELATION SCALE_S 1.3 - &RI_SOS_MP2 - QUADRATURE_POINTS 3 - &END - &LOW_SCALING - MEMORY_CUT 2 - &END &INTEGRALS ERI_METHOD OS &END INTEGRALS + &LOW_SCALING + MEMORY_CUT 2 + &END LOW_SCALING &RI &RI_METRIC POTENTIAL_TYPE IDENTITY - &END + &END RI_METRIC &END RI - &END + &RI_SOS_MP2 + QUADRATURE_POINTS 3 + &END RI_SOS_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC - UKS - MULTIPLICITY 2 &END DFT &SUBSYS &CELL - ABC [angstrom] 6.000 6.000 6.000 + ABC [angstrom] 6.000 6.000 6.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND C - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q4 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q4 &END KIND &TOPOLOGY - COORD_FILE_NAME CH3.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME CH3.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ri-laplace-mp2-cubic-2/H2O_dh_admm.inp b/tests/QS/regtest-ri-laplace-mp2-cubic-2/H2O_dh_admm.inp index 0b5b374259..1b6d0c02ee 100644 --- a/tests/QS/regtest-ri-laplace-mp2-cubic-2/H2O_dh_admm.inp +++ b/tests/QS/regtest-ri-laplace-mp2-cubic-2/H2O_dh_admm.inp @@ -1,30 +1,32 @@ &GLOBAL - PROJECT H2O_md PRINT_LEVEL MEDIUM + PROJECT H2O_md RUN_TYPE MD &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &MOTION &MD ENSEMBLE NVE - STEPS 1 - &END + STEPS 1 + &END MD &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - BASIS_SET_FILE_NAME BASIS_ADMM - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME POTENTIAL SORT_BASIS EXP &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE @@ -34,21 +36,15 @@ METHOD GPW &END QS &SCF - SCF_GUESS RESTART EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS RESTART &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS + MINIMIZER DIIS + PRECONDITIONER FULL_ALL &END OT &END SCF &XC - # Not a very useful functional, just for testing - &XC_FUNCTIONAL PBE - &PBE - SCALE_X 0.55 - &END PBE - &END XC_FUNCTIONAL &HF FRACTION 0.45 &SCREENING @@ -58,45 +54,51 @@ &END HF &WF_CORRELATION SCALE_S 1.3 - &RI_SOS_MP2 - QUADRATURE_POINTS 3 - &END - &LOW_SCALING - MEMORY_CUT 2 - &END &INTEGRALS ERI_METHOD OS &END INTEGRALS + &LOW_SCALING + MEMORY_CUT 2 + &END LOW_SCALING &RI &RI_METRIC POTENTIAL_TYPE IDENTITY - &END + &END RI_METRIC &END RI - &END + &RI_SOS_MP2 + QUADRATURE_POINTS 3 + &END RI_SOS_MP2 + &END WF_CORRELATION + # Not a very useful functional, just for testing + &XC_FUNCTIONAL PBE + &PBE + SCALE_X 0.55 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 6.000 6.000 6.000 + ABC [angstrom] 6.000 6.000 6.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET AUX_FIT FIT3 - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + BASIS_SET AUX_FIT FIT3 + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET AUX_FIT FIT3 - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 + BASIS_SET DZVP-GTH + BASIS_SET AUX_FIT FIT3 + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ri-laplace-mp2-cubic-2/H2O_dh_meta.inp b/tests/QS/regtest-ri-laplace-mp2-cubic-2/H2O_dh_meta.inp index 90af8939ba..f8277d3850 100644 --- a/tests/QS/regtest-ri-laplace-mp2-cubic-2/H2O_dh_meta.inp +++ b/tests/QS/regtest-ri-laplace-mp2-cubic-2/H2O_dh_meta.inp @@ -1,87 +1,89 @@ -&GLOBAL - PROJECT H2O_md +&GLOBAL PRINT_LEVEL MEDIUM - RUN_TYPE MD + PROJECT H2O_md + RUN_TYPE MD &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &MOTION &MD ENSEMBLE NVE - STEPS 1 - &END + STEPS 1 + &END MD &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL SORT_BASIS EXP &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &QS METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 100 + EPS_SCF 1.0E-6 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC + &WF_CORRELATION + GROUP_SIZE 2 + &INTEGRALS + ERI_METHOD GPW + &WFC_GPW + CUTOFF 60 + REL_CUTOFF 20 + &END WFC_GPW + &END INTEGRALS + &LOW_SCALING + MEMORY_CUT 2 + &END LOW_SCALING + &RI + &RI_METRIC + POTENTIAL_TYPE IDENTITY + &END RI_METRIC + &END RI + &RI_SOS_MP2 + QUADRATURE_POINTS 3 + &END RI_SOS_MP2 + &END WF_CORRELATION # Not a very useful functional, just for testing &XC_FUNCTIONAL &MGGA_X_TPSS - &END + &END MGGA_X_TPSS &END XC_FUNCTIONAL - &WF_CORRELATION - GROUP_SIZE 2 - &RI_SOS_MP2 - QUADRATURE_POINTS 3 - &END - &LOW_SCALING - MEMORY_CUT 2 - &END - &INTEGRALS - ERI_METHOD GPW - &WFC_GPW - CUTOFF 60 - REL_CUTOFF 20 - &END - &END INTEGRALS - &RI - &RI_METRIC - POTENTIAL_TYPE IDENTITY - &END - &END RI - &END &END XC &END DFT &PRINT - &FORCES - &END - &END + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL - ABC [angstrom] 6.0 6.0 6.0 + ABC [angstrom] 6.0 6.0 6.0 &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - &CENTER_COORDINATES - &END - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz + &CENTER_COORDINATES + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ri-laplace-mp2-cubic-2/H2O_dh_stress.inp b/tests/QS/regtest-ri-laplace-mp2-cubic-2/H2O_dh_stress.inp index 387b644343..7b960aa8df 100644 --- a/tests/QS/regtest-ri-laplace-mp2-cubic-2/H2O_dh_stress.inp +++ b/tests/QS/regtest-ri-laplace-mp2-cubic-2/H2O_dh_stress.inp @@ -1,106 +1,107 @@ &GLOBAL - PROJECT H2O_stress PRINT_LEVEL MEDIUM + PROJECT H2O_stress RUN_TYPE ENERGY_FORCE &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL - &PRINT - &STRESS_TENSOR - &END - &END &DFT - BASIS_SET_FILE_NAME HFX_BASIS - BASIS_SET_FILE_NAME BASIS_ADMM + BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME POTENTIAL SORT_BASIS EXP - POTENTIAL_FILE_NAME POTENTIAL &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC PBEX - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID - CUTOFF 100 - REL_CUTOFF 30 + CUTOFF 100 + REL_CUTOFF 30 &END MGRID &QS METHOD GPW &END QS &SCF - SCF_GUESS RESTART EPS_SCF 1.0E-6 MAX_SCF 100 + SCF_GUESS RESTART &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS + MINIMIZER DIIS + PRECONDITIONER FULL_ALL &END OT &END SCF &XC # Not a very useful functional, just for testing 2ND_DERIV_ANALYTICAL FALSE &XC_FUNCTIONAL PBE - &PBE - SCALE_X 0.55 - &END PBE + &PBE + SCALE_X 0.55 + &END PBE &END XC_FUNCTIONAL &HF FRACTION 0.45 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE &END SCREENING - &INTERACTION_POTENTIAL - CUTOFF_RADIUS 2.0 - POTENTIAL_TYPE TRUNCATED - &END INTERACTION_POTENTIAL &END HF &WF_CORRELATION SCALE_S 1.3 - &RI_SOS_MP2 - QUADRATURE_POINTS 3 - &END - &LOW_SCALING - MEMORY_CUT 2 - &END &INTEGRALS ERI_METHOD GPW &WFC_GPW - CUTOFF 80 - REL_CUTOFF 25 - &END + CUTOFF 80 + REL_CUTOFF 25 + &END WFC_GPW &END INTEGRALS + &LOW_SCALING + MEMORY_CUT 2 + &END LOW_SCALING &RI &RI_METRIC POTENTIAL_TYPE IDENTITY - &END + &END RI_METRIC &END RI - &END + &RI_SOS_MP2 + QUADRATURE_POINTS 3 + &END RI_SOS_MP2 + &END WF_CORRELATION &END XC &END DFT + &PRINT + &STRESS_TENSOR + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET AUX_FIT FIT3 - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + BASIS_SET AUX_FIT FIT3 + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET AUX_FIT FIT3 - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 + BASIS_SET DZVP-GTH + BASIS_SET AUX_FIT FIT3 + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ri-laplace-mp2-cubic-2/H2O_md.inp b/tests/QS/regtest-ri-laplace-mp2-cubic-2/H2O_md.inp index b6d7ce10fd..b688025a64 100644 --- a/tests/QS/regtest-ri-laplace-mp2-cubic-2/H2O_md.inp +++ b/tests/QS/regtest-ri-laplace-mp2-cubic-2/H2O_md.inp @@ -1,26 +1,28 @@ &GLOBAL - PROJECT H2O_md PRINT_LEVEL MEDIUM + PROJECT H2O_md RUN_TYPE MD &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &MOTION &MD ENSEMBLE NVE - STEPS 1 - &END + STEPS 1 + &END MD &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL SORT_BASIS EXP - POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE @@ -30,13 +32,11 @@ METHOD GPW &END QS &SCF - SCF_GUESS RESTART EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS RESTART &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 &SCREENING @@ -46,43 +46,45 @@ &END HF &WF_CORRELATION SCALE_S 1.3 - &RI_SOS_MP2 - QUADRATURE_POINTS 3 - &END - &LOW_SCALING - MEMORY_CUT 2 - &END &INTEGRALS ERI_METHOD OS &END INTEGRALS + &LOW_SCALING + MEMORY_CUT 2 + &END LOW_SCALING &RI &RI_METRIC POTENTIAL_TYPE IDENTITY - &END + &END RI_METRIC &END RI - &END + &RI_SOS_MP2 + QUADRATURE_POINTS 3 + &END RI_SOS_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 6.000 6.000 6.000 + ABC [angstrom] 6.000 6.000 6.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ri-laplace-mp2-cubic-2/H2O_md_periodic.inp b/tests/QS/regtest-ri-laplace-mp2-cubic-2/H2O_md_periodic.inp index 7d912f47c0..783dc33901 100644 --- a/tests/QS/regtest-ri-laplace-mp2-cubic-2/H2O_md_periodic.inp +++ b/tests/QS/regtest-ri-laplace-mp2-cubic-2/H2O_md_periodic.inp @@ -1,90 +1,92 @@ &GLOBAL - PROJECT H2O_md_periodic PRINT_LEVEL MEDIUM + PROJECT H2O_md_periodic RUN_TYPE MD &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &MOTION &MD ENSEMBLE NVE - STEPS 1 - &END + STEPS 1 + &END MD &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL SORT_BASIS EXP - POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &QS METHOD GPW &END QS &SCF - SCF_GUESS RESTART EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS RESTART &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL &SCREENING EPS_SCHWARZ 1.0E-8 SCREEN_ON_INITIAL_P FALSE &END SCREENING - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - &END INTERACTION_POTENTIAL &END HF &WF_CORRELATION SCALE_S 1.3 - &RI_SOS_MP2 - QUADRATURE_POINTS 3 - &END - &LOW_SCALING - MEMORY_CUT 2 - &END &INTEGRALS ERI_METHOD MME &END INTEGRALS + &LOW_SCALING + MEMORY_CUT 2 + &END LOW_SCALING &RI &RI_METRIC - POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 1.5 - &END + POTENTIAL_TYPE TRUNCATED + &END RI_METRIC &END RI - &END + &RI_SOS_MP2 + QUADRATURE_POINTS 3 + &END RI_SOS_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 7.000 7.000 7.000 + ABC [angstrom] 7.000 7.000 7.000 ALPHA_BETA_GAMMA 60.0 60.0 60.0 PERIODIC XYZ &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ri-laplace-mp2-cubic/CH3.inp b/tests/QS/regtest-ri-laplace-mp2-cubic/CH3.inp index e502004a40..576a319008 100644 --- a/tests/QS/regtest-ri-laplace-mp2-cubic/CH3.inp +++ b/tests/QS/regtest-ri-laplace-mp2-cubic/CH3.inp @@ -1,38 +1,39 @@ &GLOBAL - PROJECT CH3 PRINT_LEVEL MEDIUM + PROJECT CH3 RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME HFX_BASIS + MULTIPLICITY 2 + POTENTIAL_FILE_NAME POTENTIAL SORT_BASIS EXP - POTENTIAL_FILE_NAME POTENTIAL + UKS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER MT &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-5 MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 &SCREENING @@ -42,45 +43,45 @@ &END HF &WF_CORRELATION SCALE_S 1.3 - &RI_SOS_MP2 - QUADRATURE_POINTS 5 - &END - &LOW_SCALING - MEMORY_CUT 2 - &END &INTEGRALS ERI_METHOD OS &END INTEGRALS + &LOW_SCALING + MEMORY_CUT 2 + &END LOW_SCALING &RI &RI_METRIC POTENTIAL_TYPE IDENTITY - &END + &END RI_METRIC &END RI - &END + &RI_SOS_MP2 + QUADRATURE_POINTS 5 + &END RI_SOS_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC - UKS - MULTIPLICITY 2 &END DFT &SUBSYS &CELL - ABC [angstrom] 8.000 8.000 8.000 + ABC [angstrom] 8.000 8.000 8.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND C - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q4 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q4 &END KIND &TOPOLOGY - COORD_FILE_NAME CH3.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME CH3.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ri-laplace-mp2-cubic/CH3_svd.inp b/tests/QS/regtest-ri-laplace-mp2-cubic/CH3_svd.inp index bfab151e3c..d9656af427 100644 --- a/tests/QS/regtest-ri-laplace-mp2-cubic/CH3_svd.inp +++ b/tests/QS/regtest-ri-laplace-mp2-cubic/CH3_svd.inp @@ -1,38 +1,39 @@ &GLOBAL - PROJECT CH3_svd PRINT_LEVEL MEDIUM + PROJECT CH3_svd RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME HFX_BASIS + MULTIPLICITY 2 + POTENTIAL_FILE_NAME POTENTIAL SORT_BASIS EXP - POTENTIAL_FILE_NAME POTENTIAL + UKS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER MT &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-5 MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 &SCREENING @@ -42,46 +43,46 @@ &END HF &WF_CORRELATION SCALE_S 1.3 - &RI_SOS_MP2 - QUADRATURE_POINTS 5 - &END - &LOW_SCALING - MEMORY_CUT 2 - &END &INTEGRALS ERI_METHOD OS &END INTEGRALS + &LOW_SCALING + MEMORY_CUT 2 + &END LOW_SCALING &RI DO_SVD &RI_METRIC POTENTIAL_TYPE IDENTITY - &END + &END RI_METRIC &END RI - &END + &RI_SOS_MP2 + QUADRATURE_POINTS 5 + &END RI_SOS_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC - UKS - MULTIPLICITY 2 &END DFT &SUBSYS &CELL - ABC [angstrom] 8.000 8.000 8.000 + ABC [angstrom] 8.000 8.000 8.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND C - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q4 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q4 &END KIND &TOPOLOGY - COORD_FILE_NAME CH3.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME CH3.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ri-laplace-mp2-cubic/H2O.inp b/tests/QS/regtest-ri-laplace-mp2-cubic/H2O.inp index 629535dfa6..9e3a4fade4 100644 --- a/tests/QS/regtest-ri-laplace-mp2-cubic/H2O.inp +++ b/tests/QS/regtest-ri-laplace-mp2-cubic/H2O.inp @@ -1,38 +1,37 @@ &GLOBAL - PROJECT H2O PRINT_LEVEL MEDIUM + PROJECT H2O RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL SORT_BASIS EXP - POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER MT &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS RESTART EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS RESTART &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 &SCREENING @@ -42,43 +41,45 @@ &END HF &WF_CORRELATION SCALE_S 1.3 - &RI_SOS_MP2 - QUADRATURE_POINTS 5 - &END - &LOW_SCALING - MEMORY_CUT 2 - &END &INTEGRALS ERI_METHOD OS &END INTEGRALS + &LOW_SCALING + MEMORY_CUT 2 + &END LOW_SCALING &RI &RI_METRIC POTENTIAL_TYPE IDENTITY - &END + &END RI_METRIC &END RI - &END + &RI_SOS_MP2 + QUADRATURE_POINTS 5 + &END RI_SOS_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 8.000 8.000 8.000 + ABC [angstrom] 8.000 8.000 8.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ri-laplace-mp2/RI_laplace_MP2_CH3.inp b/tests/QS/regtest-ri-laplace-mp2/RI_laplace_MP2_CH3.inp index 2837e51dbf..fb739d1cc7 100644 --- a/tests/QS/regtest-ri-laplace-mp2/RI_laplace_MP2_CH3.inp +++ b/tests/QS/regtest-ri-laplace-mp2/RI_laplace_MP2_CH3.inp @@ -1,37 +1,38 @@ &GLOBAL - PROJECT RI_laplace_MP2_CH3 PRINT_LEVEL MEDIUM + PROJECT RI_laplace_MP2_CH3 RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + MULTIPLICITY 2 + POTENTIAL_FILE_NAME POTENTIAL + UKS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-5 MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 &SCREENING @@ -40,43 +41,43 @@ &END SCREENING &END HF &WF_CORRELATION - &RI_SOS_MP2 - QUADRATURE_POINTS 5 - &END + MEMORY 500.0 + NUMBER_PROC 1 &INTEGRALS + ERI_METHOD GPW &WFC_GPW - CUTOFF 50 + CUTOFF 50 REL_CUTOFF 20 &END WFC_GPW - ERI_METHOD GPW &END INTEGRALS - MEMORY 500.0 - NUMBER_PROC 1 - &END + &RI_SOS_MP2 + QUADRATURE_POINTS 5 + &END RI_SOS_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC - UKS - MULTIPLICITY 2 &END DFT &SUBSYS &CELL - ABC [angstrom] 8.000 8.000 8.000 + ABC [angstrom] 8.000 8.000 8.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND C - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q4 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q4 &END KIND &TOPOLOGY - COORD_FILE_NAME CH3.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME CH3.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ri-laplace-mp2/RI_laplace_MP2_CH3_svd.inp b/tests/QS/regtest-ri-laplace-mp2/RI_laplace_MP2_CH3_svd.inp index 95ebb6f8d6..029a8bfd82 100644 --- a/tests/QS/regtest-ri-laplace-mp2/RI_laplace_MP2_CH3_svd.inp +++ b/tests/QS/regtest-ri-laplace-mp2/RI_laplace_MP2_CH3_svd.inp @@ -1,37 +1,38 @@ &GLOBAL - PROJECT RI_laplace_MP2_CH3_svd PRINT_LEVEL MEDIUM + PROJECT RI_laplace_MP2_CH3_svd RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + MULTIPLICITY 2 + POTENTIAL_FILE_NAME POTENTIAL + UKS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-5 MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 &SCREENING @@ -40,46 +41,46 @@ &END SCREENING &END HF &WF_CORRELATION - &RI_SOS_MP2 - QUADRATURE_POINTS 5 - &END + MEMORY 500.0 + NUMBER_PROC 1 &INTEGRALS ERI_METHOD GPW &WFC_GPW - CUTOFF 50 + CUTOFF 50 REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS - MEMORY 500.0 - NUMBER_PROC 1 &RI DO_SVD &END RI - &END + &RI_SOS_MP2 + QUADRATURE_POINTS 5 + &END RI_SOS_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC - UKS - MULTIPLICITY 2 &END DFT &SUBSYS &CELL - ABC [angstrom] 8.000 8.000 8.000 + ABC [angstrom] 8.000 8.000 8.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND C - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q4 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q4 &END KIND &TOPOLOGY - COORD_FILE_NAME CH3.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME CH3.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ri-laplace-mp2/RI_laplace_MP2_H2O.inp b/tests/QS/regtest-ri-laplace-mp2/RI_laplace_MP2_H2O.inp index 604d37260a..11c3e0380c 100644 --- a/tests/QS/regtest-ri-laplace-mp2/RI_laplace_MP2_H2O.inp +++ b/tests/QS/regtest-ri-laplace-mp2/RI_laplace_MP2_H2O.inp @@ -1,38 +1,37 @@ &GLOBAL - PROJECT RI_laplace_MP2_H2O PRINT_LEVEL MEDIUM + PROJECT RI_laplace_MP2_H2O RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS RESTART EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS RESTART ! ADDED_MOS 15000 15000 &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 &SCREENING @@ -41,41 +40,43 @@ &END SCREENING &END HF &WF_CORRELATION - &RI_SOS_MP2 - QUADRATURE_POINTS 5 - &END + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS ERI_METHOD GPW &WFC_GPW - CUTOFF 50 + CUTOFF 50 REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS - MEMORY 200. - NUMBER_PROC 1 - &END + &RI_SOS_MP2 + QUADRATURE_POINTS 5 + &END RI_SOS_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 8.000 8.000 8.000 + ABC [angstrom] 8.000 8.000 8.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ri-mp2-opt/opt_basis_O_auto_gen.inp b/tests/QS/regtest-ri-mp2-opt/opt_basis_O_auto_gen.inp index 4ff01ce93a..742027b8c5 100644 --- a/tests/QS/regtest-ri-mp2-opt/opt_basis_O_auto_gen.inp +++ b/tests/QS/regtest-ri-mp2-opt/opt_basis_O_auto_gen.inp @@ -1,84 +1,85 @@ &GLOBAL - PROJECT opt_basis_O_auto_gen PRINT_LEVEL LOW - RUN_TYPE ENERGY + PROJECT opt_basis_O_auto_gen + RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + MULTIPLICITY 3 + POTENTIAL_FILE_NAME POTENTIAL + UKS &MGRID - CUTOFF 200 - REL_CUTOFF 50 + CUTOFF 200 + REL_CUTOFF 50 &END MGRID &POISSON - PERIODIC NONE - POISSON_SOLVER WAVELET + PERIODIC NONE + POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF + EPS_SCF 1.0E-6 + MAX_SCF 20 SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 20 &OT - MINIMIZER CG - PRECONDITIONER FULL_SINGLE_INVERSE - &END + MINIMIZER CG + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 20 - &END + EPS_SCF 1.0E-6 + MAX_SCF 20 + &END OUTER_SCF &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 &SCREENING - EPS_SCHWARZ 1.0E-8 + EPS_SCHWARZ 1.0E-8 SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF &WF_CORRELATION + NUMBER_PROC 1 &RI &OPT_RI_BASIS - DELTA_I_REL 5.0E-6 - DELTA_RI 5.0E-5 - EPS_DERIV 1.0E-3 - MAX_ITER 100 - BASIS_SIZE LARGE - &END - &END - NUMBER_PROC 1 - &END + BASIS_SIZE LARGE + DELTA_I_REL 5.0E-6 + DELTA_RI 5.0E-5 + EPS_DERIV 1.0E-3 + MAX_ITER 100 + &END OPT_RI_BASIS + &END RI + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC - UKS - MULTIPLICITY 3 &END DFT &SUBSYS &CELL - ABC [angstrom] 8.000 8.000 8.000 + ABC [angstrom] 8.000 8.000 8.000 PERIODIC NONE &END CELL - &KIND O - BASIS_SET DZVP-GTH - POTENTIAL GTH-HF-q6 - &END KIND &COORD O 0.0000 0.0000 0.0000 &END COORD + &KIND O + BASIS_SET DZVP-GTH + POTENTIAL GTH-HF-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ri-mp2-opt/opt_basis_O_ext_init.inp b/tests/QS/regtest-ri-mp2-opt/opt_basis_O_ext_init.inp index 8dd6296d75..eb09083955 100644 --- a/tests/QS/regtest-ri-mp2-opt/opt_basis_O_ext_init.inp +++ b/tests/QS/regtest-ri-mp2-opt/opt_basis_O_ext_init.inp @@ -1,84 +1,85 @@ &GLOBAL - PROJECT opt_basis_O_ext_init PRINT_LEVEL LOW - RUN_TYPE ENERGY + PROJECT opt_basis_O_ext_init + RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + MULTIPLICITY 3 + POTENTIAL_FILE_NAME POTENTIAL + UKS &MGRID - CUTOFF 200 - REL_CUTOFF 50 + CUTOFF 200 + REL_CUTOFF 50 &END MGRID &POISSON - PERIODIC NONE - POISSON_SOLVER WAVELET + PERIODIC NONE + POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF + EPS_SCF 1.0E-6 + MAX_SCF 20 SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 20 &OT - MINIMIZER CG - PRECONDITIONER FULL_SINGLE_INVERSE - &END + MINIMIZER CG + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 20 - &END + EPS_SCF 1.0E-6 + MAX_SCF 20 + &END OUTER_SCF &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 &SCREENING - EPS_SCHWARZ 1.0E-8 + EPS_SCHWARZ 1.0E-8 SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF &WF_CORRELATION + NUMBER_PROC 1 &RI &OPT_RI_BASIS - DELTA_I_REL 1.0E-6 - DELTA_RI 5.0E-5 - EPS_DERIV 1.0E-2 - MAX_ITER 100 - &END - &END - NUMBER_PROC 1 - &END + DELTA_I_REL 1.0E-6 + DELTA_RI 5.0E-5 + EPS_DERIV 1.0E-2 + MAX_ITER 100 + &END OPT_RI_BASIS + &END RI + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC - UKS - MULTIPLICITY 3 &END DFT &SUBSYS &CELL - ABC [angstrom] 8.000 8.000 8.000 + ABC [angstrom] 8.000 8.000 8.000 PERIODIC NONE &END CELL - &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZ_init - POTENTIAL GTH-HF-q6 - &END KIND &COORD O 0.0000 0.0000 0.0000 &END COORD + &KIND O + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZ_init + POTENTIAL GTH-HF-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ri-mp2-opt/opt_basis_O_num_func.inp b/tests/QS/regtest-ri-mp2-opt/opt_basis_O_num_func.inp index cf00ef11d3..cd15970b75 100644 --- a/tests/QS/regtest-ri-mp2-opt/opt_basis_O_num_func.inp +++ b/tests/QS/regtest-ri-mp2-opt/opt_basis_O_num_func.inp @@ -1,84 +1,85 @@ &GLOBAL - PROJECT opt_basis_O_num_func PRINT_LEVEL LOW - RUN_TYPE ENERGY + PROJECT opt_basis_O_num_func + RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + MULTIPLICITY 3 + POTENTIAL_FILE_NAME POTENTIAL + UKS &MGRID - CUTOFF 200 - REL_CUTOFF 50 + CUTOFF 200 + REL_CUTOFF 50 &END MGRID &POISSON - PERIODIC NONE - POISSON_SOLVER WAVELET + PERIODIC NONE + POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF + EPS_SCF 1.0E-6 + MAX_SCF 20 SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 20 &OT - MINIMIZER CG - PRECONDITIONER FULL_SINGLE_INVERSE - &END + MINIMIZER CG + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 20 - &END + EPS_SCF 1.0E-6 + MAX_SCF 20 + &END OUTER_SCF &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 &SCREENING - EPS_SCHWARZ 1.0E-8 + EPS_SCHWARZ 1.0E-8 SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF &WF_CORRELATION + NUMBER_PROC 1 &RI &OPT_RI_BASIS - DELTA_I_REL 2.0E-6 - DELTA_RI 5.0E-5 - EPS_DERIV 1.0E-3 - MAX_ITER 100 - NUM_FUNC 5 5 4 1 - &END - &END - NUMBER_PROC 1 - &END + DELTA_I_REL 2.0E-6 + DELTA_RI 5.0E-5 + EPS_DERIV 1.0E-3 + MAX_ITER 100 + NUM_FUNC 5 5 4 1 + &END OPT_RI_BASIS + &END RI + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC - UKS - MULTIPLICITY 3 &END DFT &SUBSYS &CELL - ABC [angstrom] 8.000 8.000 8.000 + ABC [angstrom] 8.000 8.000 8.000 PERIODIC NONE &END CELL - &KIND O - BASIS_SET DZVP-GTH - POTENTIAL GTH-HF-q6 - &END KIND &COORD O 0.0000 0.0000 0.0000 &END COORD + &KIND O + BASIS_SET DZVP-GTH + POTENTIAL GTH-HF-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ri-mp2/RI_MP2_CH3.inp b/tests/QS/regtest-ri-mp2/RI_MP2_CH3.inp index e35db3180c..7953c8aaee 100644 --- a/tests/QS/regtest-ri-mp2/RI_MP2_CH3.inp +++ b/tests/QS/regtest-ri-mp2/RI_MP2_CH3.inp @@ -1,37 +1,38 @@ &GLOBAL - PROJECT RI_MP2_CH3 PRINT_LEVEL MEDIUM + PROJECT RI_MP2_CH3 RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + MULTIPLICITY 2 + POTENTIAL_FILE_NAME POTENTIAL + UKS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-5 MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 &SCREENING @@ -40,43 +41,43 @@ &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - &END + MEMORY 500.0 + NUMBER_PROC 1 &INTEGRALS &WFC_GPW - CUTOFF 50 - REL_CUTOFF 20 + CUTOFF 50 EPS_FILTER 1.0E-6 EPS_GRID 1.0E-6 + REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS - MEMORY 500.0 - NUMBER_PROC 1 - &END + &RI_MP2 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC - UKS - MULTIPLICITY 2 &END DFT &SUBSYS &CELL - ABC [angstrom] 6.000 6.000 6.000 + ABC [angstrom] 6.000 6.000 6.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND C - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q4 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q4 &END KIND &TOPOLOGY - COORD_FILE_NAME CH3.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME CH3.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ri-mp2/RI_MP2_CH3_auto.inp b/tests/QS/regtest-ri-mp2/RI_MP2_CH3_auto.inp index 1f12b8bc9a..ef2699c116 100644 --- a/tests/QS/regtest-ri-mp2/RI_MP2_CH3_auto.inp +++ b/tests/QS/regtest-ri-mp2/RI_MP2_CH3_auto.inp @@ -1,38 +1,39 @@ &GLOBAL - PROJECT RI_MP2_CH3 PRINT_LEVEL MEDIUM + PROJECT RI_MP2_CH3 RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL AUTO_BASIS RI_AUX MEDIUM + BASIS_SET_FILE_NAME HFX_BASIS + MULTIPLICITY 2 + POTENTIAL_FILE_NAME POTENTIAL + UKS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-5 MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 &SCREENING @@ -41,41 +42,41 @@ &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - &END + MEMORY 500.0 + NUMBER_PROC 1 &INTEGRALS &WFC_GPW - CUTOFF 50 - REL_CUTOFF 20 - EPS_GRID 1.0E-6 + CUTOFF 50 EPS_FILTER 1.0E-6 + EPS_GRID 1.0E-6 + REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS - MEMORY 500.0 - NUMBER_PROC 1 - &END + &RI_MP2 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC - UKS - MULTIPLICITY 2 &END DFT &SUBSYS &CELL - ABC [angstrom] 6.000 6.000 6.000 + ABC [angstrom] 6.000 6.000 6.000 PERIODIC NONE &END CELL &KIND H BASIS_SET ORB DZVP-GTH - POTENTIAL GTH-HF-q1 + POTENTIAL GTH-HF-q1 &END KIND &KIND C BASIS_SET ORB DZVP-GTH - POTENTIAL GTH-HF-q4 + POTENTIAL GTH-HF-q4 &END KIND &TOPOLOGY - COORD_FILE_NAME CH3.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME CH3.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ri-mp2/RI_MP2_CH3_single_group.inp b/tests/QS/regtest-ri-mp2/RI_MP2_CH3_single_group.inp index 26ec901bd5..58542dbecf 100644 --- a/tests/QS/regtest-ri-mp2/RI_MP2_CH3_single_group.inp +++ b/tests/QS/regtest-ri-mp2/RI_MP2_CH3_single_group.inp @@ -1,37 +1,38 @@ &GLOBAL - PROJECT RI_MP2_CH3_single_group PRINT_LEVEL MEDIUM + PROJECT RI_MP2_CH3_single_group RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + MULTIPLICITY 2 + POTENTIAL_FILE_NAME POTENTIAL + UKS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-5 MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 &SCREENING @@ -40,44 +41,44 @@ &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - NUMBER_INTEGRATION_GROUPS 1 - &END + MEMORY 500.0 + NUMBER_PROC 1 &INTEGRALS &WFC_GPW - CUTOFF 50 - REL_CUTOFF 20 + CUTOFF 50 EPS_FILTER 1.0E-6 EPS_GRID 1.0E-6 + REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS - MEMORY 500.0 - NUMBER_PROC 1 - &END + &RI_MP2 + NUMBER_INTEGRATION_GROUPS 1 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC - UKS - MULTIPLICITY 2 &END DFT &SUBSYS &CELL - ABC [angstrom] 6.000 6.000 6.000 + ABC [angstrom] 6.000 6.000 6.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND C - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q4 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q4 &END KIND &TOPOLOGY - COORD_FILE_NAME CH3.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME CH3.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ri-mp2/RI_MP2_H2O.inp b/tests/QS/regtest-ri-mp2/RI_MP2_H2O.inp index 97adbfa974..af06da9f9c 100644 --- a/tests/QS/regtest-ri-mp2/RI_MP2_H2O.inp +++ b/tests/QS/regtest-ri-mp2/RI_MP2_H2O.inp @@ -1,38 +1,37 @@ &GLOBAL - PROJECT RI_MP2_H2O PRINT_LEVEL MEDIUM + PROJECT RI_MP2_H2O RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS RESTART EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS RESTART ! ADDED_MOS 15000 15000 &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 &SCREENING @@ -41,41 +40,43 @@ &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - &END + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS &WFC_GPW - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 EPS_FILTER 1.0E-6 EPS_GRID 1.0E-6 + REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS - MEMORY 200. - NUMBER_PROC 1 - &END + &RI_MP2 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 7.000 7.000 7.000 + ABC [angstrom] 7.000 7.000 7.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ri-mp2/RI_MP2_H2O_MME.inp b/tests/QS/regtest-ri-mp2/RI_MP2_H2O_MME.inp index 59b43c575b..9dbe25d076 100644 --- a/tests/QS/regtest-ri-mp2/RI_MP2_H2O_MME.inp +++ b/tests/QS/regtest-ri-mp2/RI_MP2_H2O_MME.inp @@ -1,76 +1,77 @@ &GLOBAL - PROJECT RI_MP2_H2O - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - &TIMINGS - THRESHOLD 0.01 - &END + PRINT_LEVEL MEDIUM + PROJECT RI_MP2_H2O + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 100 - REL_CUTOFF 20 - &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-15 - EPS_PGF_ORB 1.0E-30 - &END QS - &SCF - SCF_GUESS RESTART - EPS_SCF 1.0E-7 - MAX_SCF 100 - ! ADDED_MOS 15000 15000 - &END SCF - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - FRACTION 1.0000000 - &SCREENING - EPS_SCHWARZ 1.0E-8 - SCREEN_ON_INITIAL_P FALSE - &END SCREENING - &END HF - &WF_CORRELATION - &RI_MP2 - &END - &INTEGRALS - ERI_METHOD MME - &WFC_GPW - CUTOFF 300 - REL_CUTOFF 50 - PRINT_LEVEL MEDIUM - &END WFC_GPW - &END INTEGRALS - MEMORY 200. - GROUP_SIZE 2 - &END - &END XC - &END DFT - &SUBSYS - &CELL - ABC [angstrom] 8.000 8.000 8.000 - &END CELL - &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 - &END KIND - &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 - &END KIND - &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz - COORD_FILE_FORMAT xyz - &CENTER_COORDINATES - &END - &END TOPOLOGY - &END SUBSYS + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 100 + REL_CUTOFF 20 + &END MGRID + &QS + EPS_DEFAULT 1.0E-15 + EPS_PGF_ORB 1.0E-30 + METHOD GPW + &END QS + &SCF + EPS_SCF 1.0E-7 + MAX_SCF 100 + SCF_GUESS RESTART + ! ADDED_MOS 15000 15000 + &END SCF + &XC + &HF + FRACTION 1.0000000 + &SCREENING + EPS_SCHWARZ 1.0E-8 + SCREEN_ON_INITIAL_P FALSE + &END SCREENING + &END HF + &WF_CORRELATION + GROUP_SIZE 2 + MEMORY 200. + &INTEGRALS + ERI_METHOD MME + &WFC_GPW + CUTOFF 300 + PRINT_LEVEL MEDIUM + REL_CUTOFF 50 + &END WFC_GPW + &END INTEGRALS + &RI_MP2 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC [angstrom] 8.000 8.000 8.000 + &END CELL + &KIND H + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 + &END KIND + &TOPOLOGY + COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ri-mp2/RI_MP2_H2O_NONORTHO_MME.inp b/tests/QS/regtest-ri-mp2/RI_MP2_H2O_NONORTHO_MME.inp index 2935777f49..7267ae0fd9 100644 --- a/tests/QS/regtest-ri-mp2/RI_MP2_H2O_NONORTHO_MME.inp +++ b/tests/QS/regtest-ri-mp2/RI_MP2_H2O_NONORTHO_MME.inp @@ -1,78 +1,79 @@ &GLOBAL - PROJECT RI_MP2_H2O - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY - &TIMINGS - THRESHOLD 0.01 - &END + PRINT_LEVEL MEDIUM + PROJECT RI_MP2_H2O + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 100 - REL_CUTOFF 20 - &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-15 - EPS_PGF_ORB 1.0E-30 - &END QS - &SCF - SCF_GUESS RESTART - EPS_SCF 1.0E-7 - MAX_SCF 100 - ! ADDED_MOS 15000 15000 - &END SCF - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - FRACTION 1.0000000 - &SCREENING - EPS_SCHWARZ 1.0E-8 - SCREEN_ON_INITIAL_P FALSE - &END SCREENING - &END HF - &WF_CORRELATION - &RI_MP2 - &END - &INTEGRALS - ERI_METHOD MME - &WFC_GPW - CUTOFF 300 - REL_CUTOFF 50 - PRINT_LEVEL MEDIUM - &END WFC_GPW - &END INTEGRALS - MEMORY 200. - GROUP_SIZE 1 - &END - &END XC - &END DFT - &SUBSYS - &CELL - A 8.0 -0.1 0.2 - B -0.2 8.0 0.1 - C 0.2 -0.2 8.0 - &END CELL - &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 - &END KIND - &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 - &END KIND - &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz - COORD_FILE_FORMAT xyz - &CENTER_COORDINATES - &END - &END TOPOLOGY - &END SUBSYS + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 100 + REL_CUTOFF 20 + &END MGRID + &QS + EPS_DEFAULT 1.0E-15 + EPS_PGF_ORB 1.0E-30 + METHOD GPW + &END QS + &SCF + EPS_SCF 1.0E-7 + MAX_SCF 100 + SCF_GUESS RESTART + ! ADDED_MOS 15000 15000 + &END SCF + &XC + &HF + FRACTION 1.0000000 + &SCREENING + EPS_SCHWARZ 1.0E-8 + SCREEN_ON_INITIAL_P FALSE + &END SCREENING + &END HF + &WF_CORRELATION + GROUP_SIZE 1 + MEMORY 200. + &INTEGRALS + ERI_METHOD MME + &WFC_GPW + CUTOFF 300 + PRINT_LEVEL MEDIUM + REL_CUTOFF 50 + &END WFC_GPW + &END INTEGRALS + &RI_MP2 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + A 8.0 -0.1 0.2 + B -0.2 8.0 0.1 + C 0.2 -0.2 8.0 + &END CELL + &KIND H + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 + &END KIND + &TOPOLOGY + COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ri-mp2/RI_MP2_H2O_sr_metric.inp b/tests/QS/regtest-ri-mp2/RI_MP2_H2O_sr_metric.inp index 69786a1dd1..edfecd21d5 100644 --- a/tests/QS/regtest-ri-mp2/RI_MP2_H2O_sr_metric.inp +++ b/tests/QS/regtest-ri-mp2/RI_MP2_H2O_sr_metric.inp @@ -1,38 +1,37 @@ &GLOBAL - PROJECT RI_MP2_H2O PRINT_LEVEL MEDIUM + PROJECT RI_MP2_H2O RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS RESTART EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS RESTART ! ADDED_MOS 15000 15000 &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 &SCREENING @@ -41,47 +40,49 @@ &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - &END - &RI - &RI_METRIC - POTENTIAL_TYPE SHORTRANGE - OMEGA 0.5 - &END RI_METRIC - &END RI + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS &WFC_GPW - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 EPS_FILTER 1.0E-6 EPS_GRID 1.0E-6 + REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS - MEMORY 200. - NUMBER_PROC 1 - &END + &RI + &RI_METRIC + OMEGA 0.5 + POTENTIAL_TYPE SHORTRANGE + &END RI_METRIC + &END RI + &RI_MP2 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 7.000 7.000 7.000 + ABC [angstrom] 7.000 7.000 7.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ri-mp2/RI_MP2_H2O_svd.inp b/tests/QS/regtest-ri-mp2/RI_MP2_H2O_svd.inp index e3aca5ca6b..3005e7af4a 100644 --- a/tests/QS/regtest-ri-mp2/RI_MP2_H2O_svd.inp +++ b/tests/QS/regtest-ri-mp2/RI_MP2_H2O_svd.inp @@ -1,38 +1,37 @@ &GLOBAL - PROJECT RI_MP2_H2O_svd PRINT_LEVEL MEDIUM + PROJECT RI_MP2_H2O_svd RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS RESTART EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS RESTART ! ADDED_MOS 15000 15000 &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 &SCREENING @@ -41,44 +40,46 @@ &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - &END + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS &WFC_GPW - CUTOFF 50 - REL_CUTOFF 20 - EPS_GRID 1.0E-6 + CUTOFF 50 EPS_FILTER 1.0E-6 + EPS_GRID 1.0E-6 + REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS - MEMORY 200. - NUMBER_PROC 1 &RI DO_SVD T &END RI - &END + &RI_MP2 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 6.000 6.000 6.000 + ABC [angstrom] 6.000 6.000 6.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ri-rpa-axk/RPA_AXK_H2O.inp b/tests/QS/regtest-ri-rpa-axk/RPA_AXK_H2O.inp index 0a91d94eb3..bbe78c6468 100644 --- a/tests/QS/regtest-ri-rpa-axk/RPA_AXK_H2O.inp +++ b/tests/QS/regtest-ri-rpa-axk/RPA_AXK_H2O.inp @@ -1,53 +1,54 @@ &GLOBAL - PROJECT RPA_AXK_H2O PRINT_LEVEL MEDIUM + PROJECT RPA_AXK_H2O RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC XYZ POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-11 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-6 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS ERI_METHOD GPW &WFC_GPW - CUTOFF 50 - REL_CUTOFF 20 - EPS_GRID 1.0E-6 + CUTOFF 50 EPS_FILTER 1.0E-6 + EPS_GRID 1.0E-6 + REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS &RI_RPA - RPA_NUM_QUAD_POINTS 1 RI_AXK .TRUE. + RPA_NUM_QUAD_POINTS 1 &HF FRACTION 1.0000000 &SCREENING @@ -56,31 +57,31 @@ &END SCREENING &END HF &END RI_RPA - MEMORY 200. - NUMBER_PROC 1 - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 4.000 4.000 4.000 + ABC [angstrom] 4.000 4.000 4.000 PERIODIC XYZ &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ri-rpa-axk/RPA_AXK_H2O_svd.inp b/tests/QS/regtest-ri-rpa-axk/RPA_AXK_H2O_svd.inp index 0bfca6a410..56e1cd81f6 100644 --- a/tests/QS/regtest-ri-rpa-axk/RPA_AXK_H2O_svd.inp +++ b/tests/QS/regtest-ri-rpa-axk/RPA_AXK_H2O_svd.inp @@ -1,53 +1,57 @@ &GLOBAL - PROJECT RPA_AXK_H2O_svd PRINT_LEVEL MEDIUM + PROJECT RPA_AXK_H2O_svd RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC XYZ POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-11 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-6 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS ERI_METHOD GPW &WFC_GPW - CUTOFF 50 - REL_CUTOFF 20 - EPS_GRID 1.0E-6 + CUTOFF 50 EPS_FILTER 1.0E-6 + EPS_GRID 1.0E-6 + REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS + &RI + DO_SVD + &END RI &RI_RPA - RPA_NUM_QUAD_POINTS 1 RI_AXK .TRUE. + RPA_NUM_QUAD_POINTS 1 &HF FRACTION 1.0000000 &SCREENING @@ -56,34 +60,31 @@ &END SCREENING &END HF &END RI_RPA - MEMORY 200. - NUMBER_PROC 1 - &RI - DO_SVD - &END RI - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 4.000 4.000 4.000 + ABC [angstrom] 4.000 4.000 4.000 PERIODIC XYZ &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ri-rpa-grad/RI_RPA_grad_MP2_CH3.inp b/tests/QS/regtest-ri-rpa-grad/RI_RPA_grad_MP2_CH3.inp index 1a7973b384..d2db6fe5ea 100644 --- a/tests/QS/regtest-ri-rpa-grad/RI_RPA_grad_MP2_CH3.inp +++ b/tests/QS/regtest-ri-rpa-grad/RI_RPA_grad_MP2_CH3.inp @@ -1,81 +1,83 @@ &GLOBAL - PROJECT RI_RPA_grad_MP2_CH3 PRINT_LEVEL MEDIUM + PROJECT RI_RPA_grad_MP2_CH3 RUN_TYPE GEO_OPT -# RUN_TYPE ENERGY_FORCE + # RUN_TYPE ENERGY_FORCE &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &MOTION &GEO_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END GEO_OPT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + MULTIPLICITY 2 + POTENTIAL_FILE_NAME POTENTIAL + UKS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC XYZ POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-10 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-5 MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION - &RI_RPA - MINIMAX - QUADRATURE_POINTS 4 - &END + MEMORY 500.0 + NUMBER_PROC 1 &INTEGRALS + ERI_METHOD GPW &WFC_GPW - CUTOFF 50 + CUTOFF 50 REL_CUTOFF 20 &END WFC_GPW - ERI_METHOD GPW &END INTEGRALS - MEMORY 500.0 - NUMBER_PROC 1 - &END + &RI_RPA + MINIMAX + QUADRATURE_POINTS 4 + &END RI_RPA + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC - UKS - MULTIPLICITY 2 &END DFT &SUBSYS &CELL - ABC [angstrom] 4.0 4.0 4.0 + ABC [angstrom] 4.0 4.0 4.0 PERIODIC XYZ &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND C - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q4 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q4 &END KIND &TOPOLOGY - COORD_FILE_NAME CH3.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME CH3.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ri-rpa-grad/RI_RPA_grad_MP2_H2O.inp b/tests/QS/regtest-ri-rpa-grad/RI_RPA_grad_MP2_H2O.inp index f40d5a3010..46bcf9f9f8 100644 --- a/tests/QS/regtest-ri-rpa-grad/RI_RPA_grad_MP2_H2O.inp +++ b/tests/QS/regtest-ri-rpa-grad/RI_RPA_grad_MP2_H2O.inp @@ -1,96 +1,98 @@ &GLOBAL - PROJECT RI_RPA_grad_MP2_H2O PRINT_LEVEL MEDIUM + PROJECT RI_RPA_grad_MP2_H2O RUN_TYPE GEO_OPT -# RUN_TYPE ENERGY_FORCE + # RUN_TYPE ENERGY_FORCE &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &MOTION &GEO_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END GEO_OPT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC XYZ POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-10 + METHOD GPW &END QS &SCF - SCF_GUESS RESTART EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS RESTART ! ADDED_MOS 15000 15000 &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE &END SCREENING - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 1.5 - &END &END HF &WF_CORRELATION - &RI_RPA - MINIMAX - QUADRATURE_POINTS 4 - &END + MEMORY 200. + NUMBER_PROC 1 + &CANONICAL_GRADIENTS + # Just for testing, use it only if you need the accuracy + DOT_PRODUCT_BLKSIZE 1 + EPS_CANONICAL 0.1 + &END CANONICAL_GRADIENTS &INTEGRALS ERI_METHOD GPW &WFC_GPW - CUTOFF 50 + CUTOFF 50 REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS - &CANONICAL_GRADIENTS - EPS_CANONICAL 0.1 - # Just for testing, use it only if you need the accuracy - DOT_PRODUCT_BLKSIZE 1 - &END - MEMORY 200. - NUMBER_PROC 1 - &END + &RI_RPA + MINIMAX + QUADRATURE_POINTS 4 + &END RI_RPA + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 4.0 4.0 4.0 + ABC [angstrom] 4.0 4.0 4.0 PERIODIC XYZ &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ri-rpa-grad/RI_RPA_grad_MP2_H2O_HF_PBE.inp b/tests/QS/regtest-ri-rpa-grad/RI_RPA_grad_MP2_H2O_HF_PBE.inp index 9015a13697..65c926deff 100644 --- a/tests/QS/regtest-ri-rpa-grad/RI_RPA_grad_MP2_H2O_HF_PBE.inp +++ b/tests/QS/regtest-ri-rpa-grad/RI_RPA_grad_MP2_H2O_HF_PBE.inp @@ -1,90 +1,92 @@ &GLOBAL - PROJECT RI_RPA_grad_MP2_H2O_HF_PBE PRINT_LEVEL MEDIUM + PROJECT RI_RPA_grad_MP2_H2O_HF_PBE RUN_TYPE GEO_OPT &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &MOTION &GEO_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END GEO_OPT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC XYZ POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-10 + METHOD GPW &END QS &SCF - SCF_GUESS RESTART EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS RESTART ! ADDED_MOS 15000 15000 &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 + &INTEGRALS + ERI_METHOD GPW + &WFC_GPW + CUTOFF 50 + REL_CUTOFF 20 + &END WFC_GPW + &END INTEGRALS &RI_RPA + MINIMAX + QUADRATURE_POINTS 4 &HF FRACTION 1.0000000 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE &END SCREENING - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 1.5 - &END &END HF - MINIMAX - QUADRATURE_POINTS 4 - &END - &INTEGRALS - ERI_METHOD GPW - &WFC_GPW - CUTOFF 50 - REL_CUTOFF 20 - &END WFC_GPW - &END INTEGRALS - MEMORY 200. - NUMBER_PROC 1 - &END + &END RI_RPA + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 4.0 4.0 4.0 + ABC [angstrom] 4.0 4.0 4.0 PERIODIC XYZ &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ri-rpa-grad/RI_RPA_grad_MP2_H2O_HF_PBE_ADMM.inp b/tests/QS/regtest-ri-rpa-grad/RI_RPA_grad_MP2_H2O_HF_PBE_ADMM.inp index c62890b86b..9096a658cc 100644 --- a/tests/QS/regtest-ri-rpa-grad/RI_RPA_grad_MP2_H2O_HF_PBE_ADMM.inp +++ b/tests/QS/regtest-ri-rpa-grad/RI_RPA_grad_MP2_H2O_HF_PBE_ADMM.inp @@ -1,98 +1,100 @@ &GLOBAL - PROJECT RI_RPA_grad_MP2_H2O_HF_PBE_ADMM PRINT_LEVEL MEDIUM + PROJECT RI_RPA_grad_MP2_H2O_HF_PBE_ADMM RUN_TYPE GEO_OPT &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &MOTION &GEO_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END GEO_OPT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - BASIS_SET_FILE_NAME BASIS_ADMM - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME POTENTIAL + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC PBEX + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC XYZ POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-10 + METHOD GPW &END QS &SCF - SCF_GUESS RESTART EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS RESTART ! ADDED_MOS 15000 15000 &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 + &INTEGRALS + ERI_METHOD GPW + &WFC_GPW + CUTOFF 50 + REL_CUTOFF 20 + &END WFC_GPW + &END INTEGRALS &RI_RPA + ADMM + MINIMAX + QUADRATURE_POINTS 4 &HF FRACTION 1.0000000 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE &END SCREENING - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 1.5 - &END &END HF - ADMM - MINIMAX - QUADRATURE_POINTS 4 - &END - &INTEGRALS - ERI_METHOD GPW - &WFC_GPW - CUTOFF 50 - REL_CUTOFF 20 - &END WFC_GPW - &END INTEGRALS - MEMORY 200. - NUMBER_PROC 1 - &END + &END RI_RPA + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC - &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_PURIFICATION_METHOD NONE - EXCH_CORRECTION_FUNC PBEX - &END &END DFT &SUBSYS &CELL - ABC [angstrom] 4.0 4.0 4.0 + ABC [angstrom] 4.0 4.0 4.0 PERIODIC XYZ &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH BASIS_SET AUX_FIT cFIT3 - POTENTIAL GTH-HF-q1 + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH BASIS_SET AUX_FIT cFIT3 - POTENTIAL GTH-HF-q6 + POTENTIAL GTH-HF-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ri-rpa-rse/Cubic_RPA_RSE_H2.inp b/tests/QS/regtest-ri-rpa-rse/Cubic_RPA_RSE_H2.inp index f060311134..4e4309343f 100644 --- a/tests/QS/regtest-ri-rpa-rse/Cubic_RPA_RSE_H2.inp +++ b/tests/QS/regtest-ri-rpa-rse/Cubic_RPA_RSE_H2.inp @@ -1,57 +1,58 @@ &GLOBAL - PROJECT RI_RPA_cubic_RSE_H2 PRINT_LEVEL MEDIUM + PROJECT RI_RPA_cubic_RSE_H2 RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS SORT_BASIS EXP - POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER MT &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION - &RI - &RI_METRIC - POTENTIAL_TYPE IDENTITY - &END - &END + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS ERI_METHOD OS &END INTEGRALS &LOW_SCALING MEMORY_CUT 1 - &END + &END LOW_SCALING + &RI + &RI_METRIC + POTENTIAL_TYPE IDENTITY + &END RI_METRIC + &END RI &RI_RPA - RPA_NUM_QUAD_POINTS 6 MINIMAX + RPA_NUM_QUAD_POINTS 6 RSE .TRUE. &HF FRACTION 1.0000000 @@ -61,26 +62,26 @@ &END SCREENING &END HF &END RI_RPA - MEMORY 200. - NUMBER_PROC 1 - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 9.000 9.000 9.000 + ABC [angstrom] 9.000 9.000 9.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &TOPOLOGY - COORD_FILE_NAME H2.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ri-rpa-rse/RI_RPA_RSE_H2_minus.inp b/tests/QS/regtest-ri-rpa-rse/RI_RPA_RSE_H2_minus.inp index 25008d490d..28cc442ac9 100644 --- a/tests/QS/regtest-ri-rpa-rse/RI_RPA_RSE_H2_minus.inp +++ b/tests/QS/regtest-ri-rpa-rse/RI_RPA_RSE_H2_minus.inp @@ -1,49 +1,50 @@ &GLOBAL - PROJECT RI_RPA_RSE_H2_minus PRINT_LEVEL MEDIUM + PROJECT RI_RPA_RSE_H2_minus RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - UKS .TRUE. - MULTIPLICITY 2 + BASIS_SET_FILE_NAME HFX_BASIS CHARGE -1 - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME GTH_POTENTIALS + MULTIPLICITY 2 + POTENTIAL_FILE_NAME GTH_POTENTIALS + UKS .TRUE. &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS ERI_METHOD GPW &WFC_GPW - CUTOFF 100 + CUTOFF 100 REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS @@ -58,31 +59,31 @@ &END SCREENING &END HF &END RI_RPA - MEMORY 200. - NUMBER_PROC 1 - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 8.000 8.000 8.000 + ABC [angstrom] 8.000 8.000 8.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ri-rpa/RI_RPA_CH3.inp b/tests/QS/regtest-ri-rpa/RI_RPA_CH3.inp index c70b39d745..ddb93b9fef 100644 --- a/tests/QS/regtest-ri-rpa/RI_RPA_CH3.inp +++ b/tests/QS/regtest-ri-rpa/RI_RPA_CH3.inp @@ -1,44 +1,47 @@ &GLOBAL - PROJECT RI_RPA_CH3 PRINT_LEVEL MEDIUM + PROJECT RI_RPA_CH3 RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME HFX_BASIS + MULTIPLICITY 2 + POTENTIAL_FILE_NAME GTH_POTENTIALS + UKS &MGRID ! CUTOFF 300 - CUTOFF 100 + CUTOFF 100 ! REL_CUTOFF 50 - REL_CUTOFF 20 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-5 MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION + MEMORY 500.0 + NUMBER_PROC 1 &INTEGRALS ERI_METHOD GPW &WFC_GPW - CUTOFF 100 + CUTOFF 100 REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS @@ -51,35 +54,33 @@ SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF - &END - MEMORY 500.0 - NUMBER_PROC 1 - &END + &END RI_RPA + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC - UKS - MULTIPLICITY 2 &END DFT &SUBSYS &CELL ! ABC [angstrom] 10.000 10.000 10.000 - ABC [angstrom] 6.000 6.000 6.000 + ABC [angstrom] 6.000 6.000 6.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND C - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q4 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q4 &END KIND &TOPOLOGY - COORD_FILE_NAME CH3.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME CH3.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ri-rpa/RI_RPA_H2O.inp b/tests/QS/regtest-ri-rpa/RI_RPA_H2O.inp index e79dd72966..becf835b6b 100644 --- a/tests/QS/regtest-ri-rpa/RI_RPA_H2O.inp +++ b/tests/QS/regtest-ri-rpa/RI_RPA_H2O.inp @@ -1,46 +1,47 @@ &GLOBAL - PROJECT RI_RPA_H2O PRINT_LEVEL MEDIUM + PROJECT RI_RPA_H2O RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS ERI_METHOD GPW &WFC_GPW - CUTOFF 100 + CUTOFF 100 REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS @@ -54,31 +55,31 @@ &END SCREENING &END HF &END RI_RPA - MEMORY 200. - NUMBER_PROC 1 - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 6.000 6.000 6.000 + ABC [angstrom] 6.000 6.000 6.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ri-rpa/RI_RPA_H2O_Obara_Saika.inp b/tests/QS/regtest-ri-rpa/RI_RPA_H2O_Obara_Saika.inp index 43404354d1..a7bca29115 100644 --- a/tests/QS/regtest-ri-rpa/RI_RPA_H2O_Obara_Saika.inp +++ b/tests/QS/regtest-ri-rpa/RI_RPA_H2O_Obara_Saika.inp @@ -1,42 +1,43 @@ &GLOBAL - PROJECT RI_RPA_H2O PRINT_LEVEL MEDIUM + PROJECT RI_RPA_H2O RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS ERI_METHOD OS &END INTEGRALS @@ -50,31 +51,31 @@ &END SCREENING &END HF &END RI_RPA - MEMORY 200. - NUMBER_PROC 1 - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 8.000 8.000 8.000 + ABC [angstrom] 8.000 8.000 8.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ri-rpa/RI_RPA_H2O_PBE0.inp b/tests/QS/regtest-ri-rpa/RI_RPA_H2O_PBE0.inp index bcad40e098..b5108f5fa9 100644 --- a/tests/QS/regtest-ri-rpa/RI_RPA_H2O_PBE0.inp +++ b/tests/QS/regtest-ri-rpa/RI_RPA_H2O_PBE0.inp @@ -1,45 +1,40 @@ &GLOBAL - PROJECT RI_RPA_H2O PRINT_LEVEL MEDIUM + PROJECT RI_RPA_H2O RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &PBE - SCALE_X 0.7500000 - SCALE_C 1.0000000 - &END - &END XC_FUNCTIONAL &HF FRACTION 0.2500000 &SCREENING @@ -48,10 +43,12 @@ &END SCREENING &END HF &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS ERI_METHOD GPW &WFC_GPW - CUTOFF 100 + CUTOFF 100 REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS @@ -65,31 +62,35 @@ &END SCREENING &END HF &END RI_RPA - MEMORY 200. - NUMBER_PROC 1 - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &PBE + SCALE_C 1.0000000 + SCALE_X 0.7500000 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 6.000 6.000 6.000 + ABC [angstrom] 6.000 6.000 6.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ri-rpa/RI_RPA_H2O_PBE0_ADMM1.inp b/tests/QS/regtest-ri-rpa/RI_RPA_H2O_PBE0_ADMM1.inp index 3a3cf367b3..f3a8f2f8b4 100644 --- a/tests/QS/regtest-ri-rpa/RI_RPA_H2O_PBE0_ADMM1.inp +++ b/tests/QS/regtest-ri-rpa/RI_RPA_H2O_PBE0_ADMM1.inp @@ -1,58 +1,53 @@ &GLOBAL - PROJECT RI_RPA_H2O PRINT_LEVEL MEDIUM + PROJECT RI_RPA_H2O RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - BASIS_SET_FILE_NAME BASIS_ADMM - POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME GTH_POTENTIALS + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD MO_DIAG + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD MO_DIAG - &END &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-5 + MAX_SCF 20 + &END OUTER_SCF &PRINT &RESTART OFF - &END - &END - &OT - MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE_INVERSE - &END - &OUTER_SCF - EPS_SCF 1.0E-5 - MAX_SCF 20 - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &PBE - SCALE_X 0.7500000 - SCALE_C 1.0000000 - &END - &END XC_FUNCTIONAL &HF FRACTION 0.2500000 &SCREENING @@ -61,10 +56,12 @@ &END SCREENING &END HF &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS ERI_METHOD GPW &WFC_GPW - CUTOFF 100 + CUTOFF 100 REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS @@ -78,33 +75,37 @@ &END SCREENING &END HF &END RI_RPA - MEMORY 200. - NUMBER_PROC 1 - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &PBE + SCALE_C 1.0000000 + SCALE_X 0.7500000 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 6.000 6.000 6.000 + ABC [angstrom] 6.000 6.000 6.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET ORB DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 - BASIS_SET AUX_FIT FIT3 + BASIS_SET ORB DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + BASIS_SET AUX_FIT FIT3 + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET ORB DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 - BASIS_SET AUX_FIT FIT3 + BASIS_SET ORB DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + BASIS_SET AUX_FIT FIT3 + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ri-rpa/RI_RPA_H2O_SYRK.inp b/tests/QS/regtest-ri-rpa/RI_RPA_H2O_SYRK.inp index 6e7a866367..7d41a37811 100644 --- a/tests/QS/regtest-ri-rpa/RI_RPA_H2O_SYRK.inp +++ b/tests/QS/regtest-ri-rpa/RI_RPA_H2O_SYRK.inp @@ -1,49 +1,50 @@ &GLOBAL - PROJECT RI_RPA_H2O PRINT_LEVEL MEDIUM + PROJECT RI_RPA_H2O RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS RESTART EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS RESTART ! ADDED_MOS 15000 15000 &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS ERI_METHOD GPW &WFC_GPW - CUTOFF 100 + CUTOFF 100 REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS &RI_RPA - RPA_NUM_QUAD_POINTS 10 MM_STYLE SYRK + RPA_NUM_QUAD_POINTS 10 &HF FRACTION 1.0000000 &SCREENING @@ -52,31 +53,31 @@ &END SCREENING &END HF &END RI_RPA - MEMORY 200. - NUMBER_PROC 1 - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 6.000 6.000 6.000 + ABC [angstrom] 6.000 6.000 6.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ri-rpa/RI_RPA_H2O_minimax.inp b/tests/QS/regtest-ri-rpa/RI_RPA_H2O_minimax.inp index f3e26199cc..b7b7d0d603 100644 --- a/tests/QS/regtest-ri-rpa/RI_RPA_H2O_minimax.inp +++ b/tests/QS/regtest-ri-rpa/RI_RPA_H2O_minimax.inp @@ -1,52 +1,53 @@ &GLOBAL - PROJECT RI_RPA_H2O_minimax PRINT_LEVEL MEDIUM + PROJECT RI_RPA_H2O_minimax RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS ERI_METHOD GPW &WFC_GPW - CUTOFF 100 + CUTOFF 100 REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS &RI_RPA - RPA_NUM_QUAD_POINTS 6 MINIMAX + RPA_NUM_QUAD_POINTS 6 &HF FRACTION 1.0000000 &SCREENING @@ -55,31 +56,31 @@ &END SCREENING &END HF &END RI_RPA - MEMORY 200. - NUMBER_PROC 1 - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 6.000 6.000 6.000 + ABC [angstrom] 6.000 6.000 6.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ri-rpa/RI_RPA_H2O_overlap_metric.inp b/tests/QS/regtest-ri-rpa/RI_RPA_H2O_overlap_metric.inp index dfd9ade471..26bbc0dd4b 100644 --- a/tests/QS/regtest-ri-rpa/RI_RPA_H2O_overlap_metric.inp +++ b/tests/QS/regtest-ri-rpa/RI_RPA_H2O_overlap_metric.inp @@ -1,54 +1,55 @@ &GLOBAL - PROJECT RI_RPA_H2O PRINT_LEVEL MEDIUM + PROJECT RI_RPA_H2O RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION - &RI - &RI_METRIC - POTENTIAL_TYPE IDENTITY - &END - &END + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS ERI_METHOD GPW &WFC_GPW - CUTOFF 100 + CUTOFF 100 REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS + &RI + &RI_METRIC + POTENTIAL_TYPE IDENTITY + &END RI_METRIC + &END RI &RI_RPA RPA_NUM_QUAD_POINTS 10 &HF @@ -59,31 +60,31 @@ &END SCREENING &END HF &END RI_RPA - MEMORY 200. - NUMBER_PROC 1 - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 6.000 6.000 6.000 + ABC [angstrom] 6.000 6.000 6.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ri-rpa/RI_RPA_H2O_overlap_metric_svd.inp b/tests/QS/regtest-ri-rpa/RI_RPA_H2O_overlap_metric_svd.inp index 372440117e..4f6d603e68 100644 --- a/tests/QS/regtest-ri-rpa/RI_RPA_H2O_overlap_metric_svd.inp +++ b/tests/QS/regtest-ri-rpa/RI_RPA_H2O_overlap_metric_svd.inp @@ -1,49 +1,56 @@ &GLOBAL - PROJECT RI_RPA_H2O_overlap_metric_svd PRINT_LEVEL MEDIUM + PROJECT RI_RPA_H2O_overlap_metric_svd RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-10 EPS_PGF_ORB 1.0E-20 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-5 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS ERI_METHOD GPW &WFC_GPW - CUTOFF 100 + CUTOFF 100 REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS + &RI + DO_SVD + &RI_METRIC + POTENTIAL_TYPE IDENTITY + &END RI_METRIC + &END RI &RI_RPA RPA_NUM_QUAD_POINTS 8 &HF @@ -54,37 +61,31 @@ &END SCREENING &END HF &END RI_RPA - MEMORY 200. - NUMBER_PROC 1 - &RI - DO_SVD - &RI_METRIC - POTENTIAL_TYPE IDENTITY - &END - &END RI - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 6.000 6.000 6.000 + ABC [angstrom] 6.000 6.000 6.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ri-rpa/RI_RPA_H2O_svd.inp b/tests/QS/regtest-ri-rpa/RI_RPA_H2O_svd.inp index 507e515f4a..a427c7bd0f 100644 --- a/tests/QS/regtest-ri-rpa/RI_RPA_H2O_svd.inp +++ b/tests/QS/regtest-ri-rpa/RI_RPA_H2O_svd.inp @@ -1,49 +1,53 @@ &GLOBAL - PROJECT RI_RPA_H2O_svd PRINT_LEVEL MEDIUM + PROJECT RI_RPA_H2O_svd RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS ERI_METHOD GPW &WFC_GPW - CUTOFF 100 + CUTOFF 100 REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS + &RI + DO_SVD + &END RI &RI_RPA RPA_NUM_QUAD_POINTS 10 &HF @@ -54,34 +58,31 @@ &END SCREENING &END HF &END RI_RPA - MEMORY 200. - NUMBER_PROC 1 - &RI - DO_SVD - &END RI - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 6.000 6.000 6.000 + ABC [angstrom] 6.000 6.000 6.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ri-rpa/RI_RPA_minimax_H_atom.inp b/tests/QS/regtest-ri-rpa/RI_RPA_minimax_H_atom.inp index f34eae82ed..e2ed7125c7 100644 --- a/tests/QS/regtest-ri-rpa/RI_RPA_minimax_H_atom.inp +++ b/tests/QS/regtest-ri-rpa/RI_RPA_minimax_H_atom.inp @@ -1,68 +1,68 @@ &GLOBAL - PROJECT H_atom PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY + PROJECT H_atom + RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME HFX_BASIS + MULTIPLICITY 2 + POTENTIAL_FILE_NAME GTH_POTENTIALS + UKS &MGRID - CUTOFF 300 - REL_CUTOFF 50 + CUTOFF 300 + REL_CUTOFF 50 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS RESTART EPS_SCF 1.0E-6 MAX_SCF 100 + SCF_GUESS RESTART &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION + MEMORY 1000.0 + NUMBER_PROC 1 &INTEGRALS - &WFC_GPW - CUTOFF 200 - REL_CUTOFF 30 - &END WFC_GPW + &WFC_GPW + CUTOFF 200 + REL_CUTOFF 30 + &END WFC_GPW &END INTEGRALS &RI_RPA - RPA_NUM_QUAD_POINTS 4 MINIMAX - &END - MEMORY 1000.0 - NUMBER_PROC 1 - &END + RPA_NUM_QUAD_POINTS 4 + &END RI_RPA + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC - UKS - MULTIPLICITY 2 &END DFT &SUBSYS &CELL - ABC [angstrom] 5.0000000 5.0000000 5.0000000 + ABC [angstrom] 5.0000000 5.0000000 5.0000000 &END CELL - &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 - &END KIND &COORD H 0.0000000 0.0000000 0.0000000 &END COORD + &KIND H + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-rma-3D/H2-big-nimages.inp b/tests/QS/regtest-rma-3D/H2-big-nimages.inp index 03bd22a248..5c5e6bba11 100644 --- a/tests/QS/regtest-rma-3D/H2-big-nimages.inp +++ b/tests/QS/regtest-rma-3D/H2-big-nimages.inp @@ -12,30 +12,30 @@ ! LSD BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-4 + EPS_SCF 1.0E-5 + MAX_SCF 4 + MU -0.1 + PERFORM_MU_SCAN OFF + REPORT_ALL_SPARSITIES ON + S_INVERSION SIGN_SQRT + S_PRECONDITIONER ATOMIC + &END LS_SCF &MGRID CUTOFF 100 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID &QS EPS_DEFAULT 1.0E-7 LS_SCF &END QS - &LS_SCF - MAX_SCF 4 - EPS_FILTER 1.0E-4 - EPS_SCF 1.0E-5 - MU -0.1 - S_PRECONDITIONER ATOMIC - S_INVERSION SIGN_SQRT - REPORT_ALL_SPARSITIES ON - PERFORM_MU_SCAN OFF - &END &SCF EPS_SCF 1.0E-8 - &END + &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL @@ -56,28 +56,30 @@ &END KIND &TOPOLOGY MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2-big-1 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW &DBCSR + AVG_ELEMENTS_IMAGES 100 + NUM_LAYERS_3D 2 USE_MPI_RMA T - num_layers_3D 2 - avg_elements_images 100 - &END -! TRACE -! TRACE_MASTER -! TRACE_MAX 1000 + &END DBCSR + ! TRACE + ! TRACE_MASTER + ! TRACE_MAX 1000 &END GLOBAL + &MOTION &MD - ENSEMBLE NVE - TIMESTEP 0.1 - TEMPERATURE 300 - STEPS 10 - &END -&END + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300 + TIMESTEP 0.1 + &END MD +&END MOTION diff --git a/tests/QS/regtest-rma-3D/H2O-32-dftb-ls-2.inp b/tests/QS/regtest-rma-3D/H2O-32-dftb-ls-2.inp index 55a72388fd..c53c884136 100644 --- a/tests/QS/regtest-rma-3D/H2O-32-dftb-ls-2.inp +++ b/tests/QS/regtest-rma-3D/H2O-32-dftb-ls-2.inp @@ -3,182 +3,183 @@ &FORCE_EVAL METHOD QS &DFT + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-6 + MAX_SCF 20 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN OFF + REPORT_ALL_SPARSITIES ON + S_PRECONDITIONER MOLECULAR + &END LS_SCF + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} + O_SPLINE 5 + &END EWALD + &END POISSON + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS LS_SCF METHOD DFTB &DFTB - SELF_CONSISTENT T - DO_EWALD T - DISPERSION F + DISPERSION F + DO_EWALD T + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD uff_table + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD uff_table &END PARAMETER &END DFTB &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS - &PRINT - &MULLIKEN OFF - &END - &END - &LS_SCF - MAX_SCF 20 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-6 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER MOLECULAR - REPORT_ALL_SPARSITIES ON - PERFORM_MU_SCAN OFF - &END &SCF - MAX_SCF 30 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 &PRINT &RESTART OFF - &END - &END - &END - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} - O_SPLINE 5 - &END EWALD - &END POISSON + &END RESTART + &END PRINT + &END SCF &END DFT &SUBSYS - &PRINT - &MOLECULES OFF - &END - &ATOMIC_COORDINATES OFF - &END - &END - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O -! O 1.251703 2.406261 7.769908 H2O -! H 0.554129 2.982634 8.082024 H2O -! H 1.771257 2.954779 7.182181 H2O -! O 1.596302 6.920128 0.656695 H2O -! H 2.112148 6.126321 0.798136 H2O -! H 1.776389 7.463264 1.424030 H2O -! O 2.957518 3.771868 1.877387 H2O -! H 3.754249 3.824017 1.349436 H2O -! H 3.010580 4.524142 2.466878 H2O -! O 0.228972 5.884026 6.532308 H2O -! H 0.939475 5.243834 6.571945 H2O -! H 0.515723 6.520548 5.877445 H2O -! O 9.023431 6.119654 0.092451 H2O -! H 9.852960 6.490366 0.393593 H2O -! H 8.556008 6.860063 -0.294256 H2O -! O 7.256289 8.493641 5.772041 H2O -! H 7.886607 7.941321 6.234506 H2O -! H 7.793855 9.141028 5.315813 H2O -! O 5.090422 9.467016 0.743177 H2O -! H 4.467366 9.971162 0.219851 H2O -! H 5.758685 10.102795 0.998994 H2O -! O 6.330888 7.363471 3.747750 H2O -! H 6.652693 7.917443 3.036562 H2O -! H 6.711966 7.743594 4.539279 H2O -! O 7.763819 8.349367 9.279457 H2O -! H 7.751955 8.745180 10.150905 H2O -! H 7.829208 9.092212 8.679343 H2O -! O 8.280798 3.837153 5.799282 H2O -! H 8.312540 3.218330 6.528858 H2O -! H 8.508855 4.680699 6.189990 H2O -! O 8.878250 2.025797 1.664102 H2O -! H 9.742249 1.704975 1.922581 H2O -! H 8.799060 2.876412 2.095861 H2O -! O 9.160372 0.285100 6.871004 H2O -! H 9.505360 1.161677 6.701213 H2O -! H 9.920117 -0.219794 7.161006 H2O -! O 4.962043 4.134437 0.173376 H2O -! H 4.749903 4.186003 -0.758595 H2O -! H 5.248010 5.018415 0.403676 H2O -! O 2.802896 8.690383 2.435952 H2O -! H 3.576065 9.078451 2.026264 H2O -! H 2.720238 9.146974 3.273164 H2O -! O 9.123223 3.549232 8.876721 H2O -! H 9.085561 4.493058 9.031660 H2O -! H 9.215391 3.166305 9.749133 H2O -! O 1.453702 1.402538 2.358278 H2O -! H 1.999705 2.060411 1.927796 H2O -! H 1.824184 0.564565 2.081195 H2O -! O 6.536550 1.146790 7.609732 H2O -! H 7.430334 0.849764 7.438978 H2O -! H 6.576029 1.537017 8.482885 H2O -! O 2.766709 0.881503 9.544263 H2O -! H 2.415851 1.576460 8.987338 H2O -! H 2.276957 0.099537 9.289499 H2O -! O 0.856426 2.075964 5.010625 H2O -! H 1.160987 1.818023 4.140602 H2O -! H 0.350256 2.874437 4.860741 H2O -! O 6.386036 1.918950 0.242690 H2O -! H 5.768804 2.638450 0.375264 H2O -! H 7.221823 2.257514 0.563730 H2O -! O 2.733023 4.452756 5.850203 H2O -! H 3.260797 5.243390 5.962382 H2O -! H 3.347848 3.732214 5.988196 H2O -! O 4.600039 9.254314 6.575944 H2O -! H 5.328688 9.073059 5.982269 H2O -! H 5.007063 9.672150 7.334875 H2O -! O 3.665373 6.210561 3.158420 H2O -! H 4.566850 6.413356 3.408312 H2O -! H 3.273115 7.061666 2.963521 H2O -! O 3.371648 6.925594 7.476036 H2O -! H 3.878372 7.435003 6.843607 H2O -! H 3.884673 6.966316 8.283117 H2O -! O 5.287920 3.270653 6.155080 H2O -! H 5.918240 3.116802 5.451335 H2O -! H 5.355924 2.495093 6.711958 H2O -! O 5.225237 6.959594 9.582991 H2O -! H 5.071858 7.687254 10.185667 H2O -! H 6.106394 7.112302 9.241707 H2O -! O 0.846293 5.595877 3.820630 H2O -! H 1.637363 5.184910 4.169264 H2O -! H 0.427645 4.908936 3.301903 H2O -! O 9.785620 8.164617 3.657879 H2O -! H 9.971698 7.227076 3.709104 H2O -! H 10.647901 8.579244 3.629806 H2O -! O 8.509982 4.430362 2.679946 H2O -! H 8.046808 5.126383 2.213838 H2O -! H 7.995317 4.290074 3.474723 H2O -! O 1.337625 8.580920 8.272484 H2O -! H 1.872601 7.864672 7.930401 H2O -! H 0.837635 8.186808 8.987268 H2O -! O 8.054437 9.221335 1.991376 H2O -! H 8.314696 10.115534 2.212519 H2O -! H 8.687134 8.667252 2.448452 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O + ! O 1.251703 2.406261 7.769908 H2O + ! H 0.554129 2.982634 8.082024 H2O + ! H 1.771257 2.954779 7.182181 H2O + ! O 1.596302 6.920128 0.656695 H2O + ! H 2.112148 6.126321 0.798136 H2O + ! H 1.776389 7.463264 1.424030 H2O + ! O 2.957518 3.771868 1.877387 H2O + ! H 3.754249 3.824017 1.349436 H2O + ! H 3.010580 4.524142 2.466878 H2O + ! O 0.228972 5.884026 6.532308 H2O + ! H 0.939475 5.243834 6.571945 H2O + ! H 0.515723 6.520548 5.877445 H2O + ! O 9.023431 6.119654 0.092451 H2O + ! H 9.852960 6.490366 0.393593 H2O + ! H 8.556008 6.860063 -0.294256 H2O + ! O 7.256289 8.493641 5.772041 H2O + ! H 7.886607 7.941321 6.234506 H2O + ! H 7.793855 9.141028 5.315813 H2O + ! O 5.090422 9.467016 0.743177 H2O + ! H 4.467366 9.971162 0.219851 H2O + ! H 5.758685 10.102795 0.998994 H2O + ! O 6.330888 7.363471 3.747750 H2O + ! H 6.652693 7.917443 3.036562 H2O + ! H 6.711966 7.743594 4.539279 H2O + ! O 7.763819 8.349367 9.279457 H2O + ! H 7.751955 8.745180 10.150905 H2O + ! H 7.829208 9.092212 8.679343 H2O + ! O 8.280798 3.837153 5.799282 H2O + ! H 8.312540 3.218330 6.528858 H2O + ! H 8.508855 4.680699 6.189990 H2O + ! O 8.878250 2.025797 1.664102 H2O + ! H 9.742249 1.704975 1.922581 H2O + ! H 8.799060 2.876412 2.095861 H2O + ! O 9.160372 0.285100 6.871004 H2O + ! H 9.505360 1.161677 6.701213 H2O + ! H 9.920117 -0.219794 7.161006 H2O + ! O 4.962043 4.134437 0.173376 H2O + ! H 4.749903 4.186003 -0.758595 H2O + ! H 5.248010 5.018415 0.403676 H2O + ! O 2.802896 8.690383 2.435952 H2O + ! H 3.576065 9.078451 2.026264 H2O + ! H 2.720238 9.146974 3.273164 H2O + ! O 9.123223 3.549232 8.876721 H2O + ! H 9.085561 4.493058 9.031660 H2O + ! H 9.215391 3.166305 9.749133 H2O + ! O 1.453702 1.402538 2.358278 H2O + ! H 1.999705 2.060411 1.927796 H2O + ! H 1.824184 0.564565 2.081195 H2O + ! O 6.536550 1.146790 7.609732 H2O + ! H 7.430334 0.849764 7.438978 H2O + ! H 6.576029 1.537017 8.482885 H2O + ! O 2.766709 0.881503 9.544263 H2O + ! H 2.415851 1.576460 8.987338 H2O + ! H 2.276957 0.099537 9.289499 H2O + ! O 0.856426 2.075964 5.010625 H2O + ! H 1.160987 1.818023 4.140602 H2O + ! H 0.350256 2.874437 4.860741 H2O + ! O 6.386036 1.918950 0.242690 H2O + ! H 5.768804 2.638450 0.375264 H2O + ! H 7.221823 2.257514 0.563730 H2O + ! O 2.733023 4.452756 5.850203 H2O + ! H 3.260797 5.243390 5.962382 H2O + ! H 3.347848 3.732214 5.988196 H2O + ! O 4.600039 9.254314 6.575944 H2O + ! H 5.328688 9.073059 5.982269 H2O + ! H 5.007063 9.672150 7.334875 H2O + ! O 3.665373 6.210561 3.158420 H2O + ! H 4.566850 6.413356 3.408312 H2O + ! H 3.273115 7.061666 2.963521 H2O + ! O 3.371648 6.925594 7.476036 H2O + ! H 3.878372 7.435003 6.843607 H2O + ! H 3.884673 6.966316 8.283117 H2O + ! O 5.287920 3.270653 6.155080 H2O + ! H 5.918240 3.116802 5.451335 H2O + ! H 5.355924 2.495093 6.711958 H2O + ! O 5.225237 6.959594 9.582991 H2O + ! H 5.071858 7.687254 10.185667 H2O + ! H 6.106394 7.112302 9.241707 H2O + ! O 0.846293 5.595877 3.820630 H2O + ! H 1.637363 5.184910 4.169264 H2O + ! H 0.427645 4.908936 3.301903 H2O + ! O 9.785620 8.164617 3.657879 H2O + ! H 9.971698 7.227076 3.709104 H2O + ! H 10.647901 8.579244 3.629806 H2O + ! O 8.509982 4.430362 2.679946 H2O + ! H 8.046808 5.126383 2.213838 H2O + ! H 7.995317 4.290074 3.474723 H2O + ! O 1.337625 8.580920 8.272484 H2O + ! H 1.872601 7.864672 7.930401 H2O + ! H 0.837635 8.186808 8.987268 H2O + ! O 8.054437 9.221335 1.991376 H2O + ! H 8.314696 10.115534 2.212519 H2O + ! H 8.687134 8.667252 2.448452 H2O &END COORD + &PRINT + &ATOMIC_COORDINATES OFF + &END ATOMIC_COORDINATES + &MOLECULES OFF + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2O-32-dftb-ls-2 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - &TIMINGS - THRESHOLD 0.000001 - &END &DBCSR + NUM_LAYERS_3D 2 USE_MPI_RMA T - num_layers_3D 2 - &END + &END DBCSR + &TIMINGS + THRESHOLD 0.000001 + &END TIMINGS ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -! TRACE -! TRACE_MAX 1000 + ! TRACE + ! TRACE_MAX 1000 &END GLOBAL diff --git a/tests/QS/regtest-rma-3D/H2O-32-dftb-ls-2_mult.inp b/tests/QS/regtest-rma-3D/H2O-32-dftb-ls-2_mult.inp index 3574eb392d..f9cb5e4dbf 100644 --- a/tests/QS/regtest-rma-3D/H2O-32-dftb-ls-2_mult.inp +++ b/tests/QS/regtest-rma-3D/H2O-32-dftb-ls-2_mult.inp @@ -3,183 +3,184 @@ &FORCE_EVAL METHOD QS &DFT + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-6 + MAX_SCF 20 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN OFF + REPORT_ALL_SPARSITIES ON + S_PRECONDITIONER MOLECULAR + &END LS_SCF + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} + O_SPLINE 5 + &END EWALD + &END POISSON + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS LS_SCF METHOD DFTB &DFTB - SELF_CONSISTENT T - DO_EWALD T - DISPERSION F + DISPERSION F + DO_EWALD T + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD uff_table + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD uff_table &END PARAMETER &END DFTB &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS - &PRINT - &MULLIKEN OFF - &END - &END - &LS_SCF - MAX_SCF 20 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-6 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER MOLECULAR - REPORT_ALL_SPARSITIES ON - PERFORM_MU_SCAN OFF - &END &SCF - MAX_SCF 30 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 &PRINT &RESTART OFF - &END - &END - &END - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} - O_SPLINE 5 - &END EWALD - &END POISSON + &END RESTART + &END PRINT + &END SCF &END DFT &SUBSYS - &PRINT - &MOLECULES OFF - &END - &ATOMIC_COORDINATES OFF - &END - &END - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O -! O 1.251703 2.406261 7.769908 H2O -! H 0.554129 2.982634 8.082024 H2O -! H 1.771257 2.954779 7.182181 H2O -! O 1.596302 6.920128 0.656695 H2O -! H 2.112148 6.126321 0.798136 H2O -! H 1.776389 7.463264 1.424030 H2O -! O 2.957518 3.771868 1.877387 H2O -! H 3.754249 3.824017 1.349436 H2O -! H 3.010580 4.524142 2.466878 H2O -! O 0.228972 5.884026 6.532308 H2O -! H 0.939475 5.243834 6.571945 H2O -! H 0.515723 6.520548 5.877445 H2O -! O 9.023431 6.119654 0.092451 H2O -! H 9.852960 6.490366 0.393593 H2O -! H 8.556008 6.860063 -0.294256 H2O -! O 7.256289 8.493641 5.772041 H2O -! H 7.886607 7.941321 6.234506 H2O -! H 7.793855 9.141028 5.315813 H2O -! O 5.090422 9.467016 0.743177 H2O -! H 4.467366 9.971162 0.219851 H2O -! H 5.758685 10.102795 0.998994 H2O -! O 6.330888 7.363471 3.747750 H2O -! H 6.652693 7.917443 3.036562 H2O -! H 6.711966 7.743594 4.539279 H2O -! O 7.763819 8.349367 9.279457 H2O -! H 7.751955 8.745180 10.150905 H2O -! H 7.829208 9.092212 8.679343 H2O -! O 8.280798 3.837153 5.799282 H2O -! H 8.312540 3.218330 6.528858 H2O -! H 8.508855 4.680699 6.189990 H2O -! O 8.878250 2.025797 1.664102 H2O -! H 9.742249 1.704975 1.922581 H2O -! H 8.799060 2.876412 2.095861 H2O -! O 9.160372 0.285100 6.871004 H2O -! H 9.505360 1.161677 6.701213 H2O -! H 9.920117 -0.219794 7.161006 H2O -! O 4.962043 4.134437 0.173376 H2O -! H 4.749903 4.186003 -0.758595 H2O -! H 5.248010 5.018415 0.403676 H2O -! O 2.802896 8.690383 2.435952 H2O -! H 3.576065 9.078451 2.026264 H2O -! H 2.720238 9.146974 3.273164 H2O -! O 9.123223 3.549232 8.876721 H2O -! H 9.085561 4.493058 9.031660 H2O -! H 9.215391 3.166305 9.749133 H2O -! O 1.453702 1.402538 2.358278 H2O -! H 1.999705 2.060411 1.927796 H2O -! H 1.824184 0.564565 2.081195 H2O -! O 6.536550 1.146790 7.609732 H2O -! H 7.430334 0.849764 7.438978 H2O -! H 6.576029 1.537017 8.482885 H2O -! O 2.766709 0.881503 9.544263 H2O -! H 2.415851 1.576460 8.987338 H2O -! H 2.276957 0.099537 9.289499 H2O -! O 0.856426 2.075964 5.010625 H2O -! H 1.160987 1.818023 4.140602 H2O -! H 0.350256 2.874437 4.860741 H2O -! O 6.386036 1.918950 0.242690 H2O -! H 5.768804 2.638450 0.375264 H2O -! H 7.221823 2.257514 0.563730 H2O -! O 2.733023 4.452756 5.850203 H2O -! H 3.260797 5.243390 5.962382 H2O -! H 3.347848 3.732214 5.988196 H2O -! O 4.600039 9.254314 6.575944 H2O -! H 5.328688 9.073059 5.982269 H2O -! H 5.007063 9.672150 7.334875 H2O -! O 3.665373 6.210561 3.158420 H2O -! H 4.566850 6.413356 3.408312 H2O -! H 3.273115 7.061666 2.963521 H2O -! O 3.371648 6.925594 7.476036 H2O -! H 3.878372 7.435003 6.843607 H2O -! H 3.884673 6.966316 8.283117 H2O -! O 5.287920 3.270653 6.155080 H2O -! H 5.918240 3.116802 5.451335 H2O -! H 5.355924 2.495093 6.711958 H2O -! O 5.225237 6.959594 9.582991 H2O -! H 5.071858 7.687254 10.185667 H2O -! H 6.106394 7.112302 9.241707 H2O -! O 0.846293 5.595877 3.820630 H2O -! H 1.637363 5.184910 4.169264 H2O -! H 0.427645 4.908936 3.301903 H2O -! O 9.785620 8.164617 3.657879 H2O -! H 9.971698 7.227076 3.709104 H2O -! H 10.647901 8.579244 3.629806 H2O -! O 8.509982 4.430362 2.679946 H2O -! H 8.046808 5.126383 2.213838 H2O -! H 7.995317 4.290074 3.474723 H2O -! O 1.337625 8.580920 8.272484 H2O -! H 1.872601 7.864672 7.930401 H2O -! H 0.837635 8.186808 8.987268 H2O -! O 8.054437 9.221335 1.991376 H2O -! H 8.314696 10.115534 2.212519 H2O -! H 8.687134 8.667252 2.448452 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O + ! O 1.251703 2.406261 7.769908 H2O + ! H 0.554129 2.982634 8.082024 H2O + ! H 1.771257 2.954779 7.182181 H2O + ! O 1.596302 6.920128 0.656695 H2O + ! H 2.112148 6.126321 0.798136 H2O + ! H 1.776389 7.463264 1.424030 H2O + ! O 2.957518 3.771868 1.877387 H2O + ! H 3.754249 3.824017 1.349436 H2O + ! H 3.010580 4.524142 2.466878 H2O + ! O 0.228972 5.884026 6.532308 H2O + ! H 0.939475 5.243834 6.571945 H2O + ! H 0.515723 6.520548 5.877445 H2O + ! O 9.023431 6.119654 0.092451 H2O + ! H 9.852960 6.490366 0.393593 H2O + ! H 8.556008 6.860063 -0.294256 H2O + ! O 7.256289 8.493641 5.772041 H2O + ! H 7.886607 7.941321 6.234506 H2O + ! H 7.793855 9.141028 5.315813 H2O + ! O 5.090422 9.467016 0.743177 H2O + ! H 4.467366 9.971162 0.219851 H2O + ! H 5.758685 10.102795 0.998994 H2O + ! O 6.330888 7.363471 3.747750 H2O + ! H 6.652693 7.917443 3.036562 H2O + ! H 6.711966 7.743594 4.539279 H2O + ! O 7.763819 8.349367 9.279457 H2O + ! H 7.751955 8.745180 10.150905 H2O + ! H 7.829208 9.092212 8.679343 H2O + ! O 8.280798 3.837153 5.799282 H2O + ! H 8.312540 3.218330 6.528858 H2O + ! H 8.508855 4.680699 6.189990 H2O + ! O 8.878250 2.025797 1.664102 H2O + ! H 9.742249 1.704975 1.922581 H2O + ! H 8.799060 2.876412 2.095861 H2O + ! O 9.160372 0.285100 6.871004 H2O + ! H 9.505360 1.161677 6.701213 H2O + ! H 9.920117 -0.219794 7.161006 H2O + ! O 4.962043 4.134437 0.173376 H2O + ! H 4.749903 4.186003 -0.758595 H2O + ! H 5.248010 5.018415 0.403676 H2O + ! O 2.802896 8.690383 2.435952 H2O + ! H 3.576065 9.078451 2.026264 H2O + ! H 2.720238 9.146974 3.273164 H2O + ! O 9.123223 3.549232 8.876721 H2O + ! H 9.085561 4.493058 9.031660 H2O + ! H 9.215391 3.166305 9.749133 H2O + ! O 1.453702 1.402538 2.358278 H2O + ! H 1.999705 2.060411 1.927796 H2O + ! H 1.824184 0.564565 2.081195 H2O + ! O 6.536550 1.146790 7.609732 H2O + ! H 7.430334 0.849764 7.438978 H2O + ! H 6.576029 1.537017 8.482885 H2O + ! O 2.766709 0.881503 9.544263 H2O + ! H 2.415851 1.576460 8.987338 H2O + ! H 2.276957 0.099537 9.289499 H2O + ! O 0.856426 2.075964 5.010625 H2O + ! H 1.160987 1.818023 4.140602 H2O + ! H 0.350256 2.874437 4.860741 H2O + ! O 6.386036 1.918950 0.242690 H2O + ! H 5.768804 2.638450 0.375264 H2O + ! H 7.221823 2.257514 0.563730 H2O + ! O 2.733023 4.452756 5.850203 H2O + ! H 3.260797 5.243390 5.962382 H2O + ! H 3.347848 3.732214 5.988196 H2O + ! O 4.600039 9.254314 6.575944 H2O + ! H 5.328688 9.073059 5.982269 H2O + ! H 5.007063 9.672150 7.334875 H2O + ! O 3.665373 6.210561 3.158420 H2O + ! H 4.566850 6.413356 3.408312 H2O + ! H 3.273115 7.061666 2.963521 H2O + ! O 3.371648 6.925594 7.476036 H2O + ! H 3.878372 7.435003 6.843607 H2O + ! H 3.884673 6.966316 8.283117 H2O + ! O 5.287920 3.270653 6.155080 H2O + ! H 5.918240 3.116802 5.451335 H2O + ! H 5.355924 2.495093 6.711958 H2O + ! O 5.225237 6.959594 9.582991 H2O + ! H 5.071858 7.687254 10.185667 H2O + ! H 6.106394 7.112302 9.241707 H2O + ! O 0.846293 5.595877 3.820630 H2O + ! H 1.637363 5.184910 4.169264 H2O + ! H 0.427645 4.908936 3.301903 H2O + ! O 9.785620 8.164617 3.657879 H2O + ! H 9.971698 7.227076 3.709104 H2O + ! H 10.647901 8.579244 3.629806 H2O + ! O 8.509982 4.430362 2.679946 H2O + ! H 8.046808 5.126383 2.213838 H2O + ! H 7.995317 4.290074 3.474723 H2O + ! O 1.337625 8.580920 8.272484 H2O + ! H 1.872601 7.864672 7.930401 H2O + ! H 0.837635 8.186808 8.987268 H2O + ! O 8.054437 9.221335 1.991376 H2O + ! H 8.314696 10.115534 2.212519 H2O + ! H 8.687134 8.667252 2.448452 H2O &END COORD + &PRINT + &ATOMIC_COORDINATES OFF + &END ATOMIC_COORDINATES + &MOLECULES OFF + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2O-32-dftb-ls-2 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - &TIMINGS - THRESHOLD 0.000001 - &END &DBCSR + NUM_LAYERS_3D 2 + NUM_MULT_IMAGES 3 USE_MPI_RMA T - num_layers_3D 2 - num_mult_images 3 - &END + &END DBCSR + &TIMINGS + THRESHOLD 0.000001 + &END TIMINGS ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -! TRACE -! TRACE_MAX 1000 + ! TRACE + ! TRACE_MAX 1000 &END GLOBAL diff --git a/tests/QS/regtest-rma-3D/H2O-6.inp b/tests/QS/regtest-rma-3D/H2O-6.inp index c12dd407bf..72bb11df73 100644 --- a/tests/QS/regtest-rma-3D/H2O-6.inp +++ b/tests/QS/regtest-rma-3D/H2O-6.inp @@ -1,3 +1,12 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-6 + &DBCSR + NUM_LAYERS_3D 2 + USE_MPI_RMA T + &END DBCSR +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -24,9 +33,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -38,11 +47,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-6 - PRINT_LEVEL LOW - &DBCSR - USE_MPI_RMA T - num_layers_3D 2 - &END -&END GLOBAL diff --git a/tests/QS/regtest-rma-3D/H2O-OT-ASPC-1.inp b/tests/QS/regtest-rma-3D/H2O-OT-ASPC-1.inp index 7b58e8b13f..f06ca0b487 100644 --- a/tests/QS/regtest-rma-3D/H2O-OT-ASPC-1.inp +++ b/tests/QS/regtest-rma-3D/H2O-OT-ASPC-1.inp @@ -1,3 +1,25 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_OT_ASPC + RUN_TYPE MD + &DBCSR + NUM_LAYERS_3D 2 + USE_MPI_RMA T + &END DBCSR +&END GLOBAL + +&MOTION + &MD + ENSEMBLE LANGEVIN + STEPS 5 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &LANGEVIN + GAMMA 0.000 + SHADOW_GAMMA 0.001 + &END LANGEVIN + &END MD +&END MOTION &FORCE_EVAL METHOD Quickstep @@ -29,9 +51,9 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -43,24 +65,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_OT_ASPC - RUN_TYPE MD - PRINT_LEVEL LOW - &DBCSR - USE_MPI_RMA T - num_layers_3D 2 - &END -&END GLOBAL -&MOTION - &MD - ENSEMBLE LANGEVIN - STEPS 5 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &LANGEVIN - GAMMA 0.000 - SHADOW_GAMMA 0.001 - &END - &END MD -&END MOTION diff --git a/tests/QS/regtest-rma-3D/H2O_grad_gpw.inp b/tests/QS/regtest-rma-3D/H2O_grad_gpw.inp index da1e95924a..0300989ad2 100644 --- a/tests/QS/regtest-rma-3D/H2O_grad_gpw.inp +++ b/tests/QS/regtest-rma-3D/H2O_grad_gpw.inp @@ -1,102 +1,104 @@ &GLOBAL - PROJECT GRAD_H2O_gpw PRINT_LEVEL LOW - RUN_TYPE GEO_OPT + PROJECT GRAD_H2O_gpw + RUN_TYPE GEO_OPT &DBCSR - use_mpi_rma T - num_layers_3D 2 - &END + NUM_LAYERS_3D 2 + USE_MPI_RMA T + &END DBCSR &END GLOBAL + &MOTION &GEO_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END GEO_OPT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 150 - REL_CUTOFF 30 + CUTOFF 150 + REL_CUTOFF 30 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-12 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 100 + EPS_SCF 1.0E-6 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 - &SCREENING - SCREEN_ON_INITIAL_P .FALSE. - EPS_SCHWARZ 1.0E-6 - EPS_SCHWARZ_FORCES 1.0E-6 - &END SCREENING &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED T_C_G_DATA t_c_g.dat - &END + &END INTERACTION_POTENTIAL + &SCREENING + EPS_SCHWARZ 1.0E-6 + EPS_SCHWARZ_FORCES 1.0E-6 + SCREEN_ON_INITIAL_P .FALSE. + &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE 1 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .TRUE. &CPHF - EPS_CONV 1.0E-4 - MAX_ITER 10 - &END - &END + EPS_CONV 1.0E-4 + MAX_ITER 10 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS &WFC_GPW - CUTOFF 50 - REL_CUTOFF 20 - EPS_FILTER 1.0E-12 - EPS_GRID 1.0E-8 + CUTOFF 50 + EPS_FILTER 1.0E-12 + EPS_GRID 1.0E-8 + REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI_MP2 + BLOCK_SIZE 1 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &PRINT - &FORCES - &END - &END + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL - ABC [angstrom] 5.0 5.0 5.0 + ABC [angstrom] 5.0 5.0 5.0 &END CELL - &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 - &END KIND - &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 - &END + &END COORD + &KIND H + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-rma/H2-big-nimages.inp b/tests/QS/regtest-rma/H2-big-nimages.inp index c4374c0702..75c49fba16 100644 --- a/tests/QS/regtest-rma/H2-big-nimages.inp +++ b/tests/QS/regtest-rma/H2-big-nimages.inp @@ -12,30 +12,30 @@ ! LSD BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-4 + EPS_SCF 1.0E-5 + MAX_SCF 4 + MU -0.1 + PERFORM_MU_SCAN OFF + REPORT_ALL_SPARSITIES ON + S_INVERSION SIGN_SQRT + S_PRECONDITIONER ATOMIC + &END LS_SCF &MGRID CUTOFF 100 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID &QS EPS_DEFAULT 1.0E-7 LS_SCF &END QS - &LS_SCF - MAX_SCF 4 - EPS_FILTER 1.0E-4 - EPS_SCF 1.0E-5 - MU -0.1 - S_PRECONDITIONER ATOMIC - S_INVERSION SIGN_SQRT - REPORT_ALL_SPARSITIES ON - PERFORM_MU_SCAN OFF - &END &SCF EPS_SCF 1.0E-8 - &END + &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL @@ -56,27 +56,29 @@ &END KIND &TOPOLOGY MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2-big-1 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW &DBCSR + AVG_ELEMENTS_IMAGES 500 USE_MPI_RMA T - avg_elements_images 500 - &END -! TRACE -! TRACE_MASTER -! TRACE_MAX 1000 + &END DBCSR + ! TRACE + ! TRACE_MASTER + ! TRACE_MAX 1000 &END GLOBAL + &MOTION &MD - ENSEMBLE NVE - TIMESTEP 0.1 - TEMPERATURE 300 - STEPS 10 - &END -&END + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300 + TIMESTEP 0.1 + &END MD +&END MOTION diff --git a/tests/QS/regtest-rma/H2-big-nimages_clusters.inp b/tests/QS/regtest-rma/H2-big-nimages_clusters.inp index d9ea892833..f4dc7fa613 100644 --- a/tests/QS/regtest-rma/H2-big-nimages_clusters.inp +++ b/tests/QS/regtest-rma/H2-big-nimages_clusters.inp @@ -12,34 +12,34 @@ ! LSD BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-4 + EPS_SCF 1.0E-5 + MAX_SCF 4 + MU -0.1 + PERFORM_MU_SCAN OFF + REPORT_ALL_SPARSITIES ON + S_INVERSION SIGN_SQRT + S_PRECONDITIONER ATOMIC + &END LS_SCF &MGRID CUTOFF 100 - &RS_GRID - MAX_DISTRIBUTED_LEVEL 5 - &END SKIP_LOAD_BALANCE_DISTRIBUTED + &RS_GRID + MAX_DISTRIBUTED_LEVEL 5 + &END RS_GRID &END MGRID &QS EPS_DEFAULT 1.0E-7 LS_SCF &DISTRIBUTION - BASIC_OPTIMIZATION .FALSE. BASIC_CLUSTER_OPTIMIZATION .TRUE. - &END + BASIC_OPTIMIZATION .FALSE. + &END DISTRIBUTION &END QS - &LS_SCF - MAX_SCF 4 - EPS_FILTER 1.0E-4 - EPS_SCF 1.0E-5 - MU -0.1 - S_PRECONDITIONER ATOMIC - S_INVERSION SIGN_SQRT - REPORT_ALL_SPARSITIES ON - PERFORM_MU_SCAN OFF - &END &SCF EPS_SCF 1.0E-8 - &END + &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL @@ -60,27 +60,29 @@ &END KIND &TOPOLOGY MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2-big-1 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW &DBCSR + AVG_ELEMENTS_IMAGES 500 USE_MPI_RMA T - avg_elements_images 500 - &END -! TRACE -! TRACE_MASTER -! TRACE_MAX 1000 + &END DBCSR + ! TRACE + ! TRACE_MASTER + ! TRACE_MAX 1000 &END GLOBAL + &MOTION &MD - ENSEMBLE NVE - TIMESTEP 0.1 - TEMPERATURE 300 - STEPS 10 - &END -&END + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300 + TIMESTEP 0.1 + &END MD +&END MOTION diff --git a/tests/QS/regtest-rma/H2O-32-dftb-ls-2.inp b/tests/QS/regtest-rma/H2O-32-dftb-ls-2.inp index 95356d980a..0d0c298a4f 100644 --- a/tests/QS/regtest-rma/H2O-32-dftb-ls-2.inp +++ b/tests/QS/regtest-rma/H2O-32-dftb-ls-2.inp @@ -3,181 +3,182 @@ &FORCE_EVAL METHOD QS &DFT + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-6 + MAX_SCF 20 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN OFF + REPORT_ALL_SPARSITIES ON + S_PRECONDITIONER MOLECULAR + &END LS_SCF + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} + O_SPLINE 5 + &END EWALD + &END POISSON + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS LS_SCF METHOD DFTB &DFTB - SELF_CONSISTENT T - DO_EWALD T - DISPERSION F + DISPERSION F + DO_EWALD T + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD uff_table + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD uff_table &END PARAMETER &END DFTB &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS - &PRINT - &MULLIKEN OFF - &END - &END - &LS_SCF - MAX_SCF 20 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-6 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER MOLECULAR - REPORT_ALL_SPARSITIES ON - PERFORM_MU_SCAN OFF - &END &SCF - MAX_SCF 30 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 &PRINT &RESTART OFF - &END - &END - &END - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} - O_SPLINE 5 - &END EWALD - &END POISSON + &END RESTART + &END PRINT + &END SCF &END DFT &SUBSYS - &PRINT - &MOLECULES OFF - &END - &ATOMIC_COORDINATES OFF - &END - &END - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O -! O 1.251703 2.406261 7.769908 H2O -! H 0.554129 2.982634 8.082024 H2O -! H 1.771257 2.954779 7.182181 H2O -! O 1.596302 6.920128 0.656695 H2O -! H 2.112148 6.126321 0.798136 H2O -! H 1.776389 7.463264 1.424030 H2O -! O 2.957518 3.771868 1.877387 H2O -! H 3.754249 3.824017 1.349436 H2O -! H 3.010580 4.524142 2.466878 H2O -! O 0.228972 5.884026 6.532308 H2O -! H 0.939475 5.243834 6.571945 H2O -! H 0.515723 6.520548 5.877445 H2O -! O 9.023431 6.119654 0.092451 H2O -! H 9.852960 6.490366 0.393593 H2O -! H 8.556008 6.860063 -0.294256 H2O -! O 7.256289 8.493641 5.772041 H2O -! H 7.886607 7.941321 6.234506 H2O -! H 7.793855 9.141028 5.315813 H2O -! O 5.090422 9.467016 0.743177 H2O -! H 4.467366 9.971162 0.219851 H2O -! H 5.758685 10.102795 0.998994 H2O -! O 6.330888 7.363471 3.747750 H2O -! H 6.652693 7.917443 3.036562 H2O -! H 6.711966 7.743594 4.539279 H2O -! O 7.763819 8.349367 9.279457 H2O -! H 7.751955 8.745180 10.150905 H2O -! H 7.829208 9.092212 8.679343 H2O -! O 8.280798 3.837153 5.799282 H2O -! H 8.312540 3.218330 6.528858 H2O -! H 8.508855 4.680699 6.189990 H2O -! O 8.878250 2.025797 1.664102 H2O -! H 9.742249 1.704975 1.922581 H2O -! H 8.799060 2.876412 2.095861 H2O -! O 9.160372 0.285100 6.871004 H2O -! H 9.505360 1.161677 6.701213 H2O -! H 9.920117 -0.219794 7.161006 H2O -! O 4.962043 4.134437 0.173376 H2O -! H 4.749903 4.186003 -0.758595 H2O -! H 5.248010 5.018415 0.403676 H2O -! O 2.802896 8.690383 2.435952 H2O -! H 3.576065 9.078451 2.026264 H2O -! H 2.720238 9.146974 3.273164 H2O -! O 9.123223 3.549232 8.876721 H2O -! H 9.085561 4.493058 9.031660 H2O -! H 9.215391 3.166305 9.749133 H2O -! O 1.453702 1.402538 2.358278 H2O -! H 1.999705 2.060411 1.927796 H2O -! H 1.824184 0.564565 2.081195 H2O -! O 6.536550 1.146790 7.609732 H2O -! H 7.430334 0.849764 7.438978 H2O -! H 6.576029 1.537017 8.482885 H2O -! O 2.766709 0.881503 9.544263 H2O -! H 2.415851 1.576460 8.987338 H2O -! H 2.276957 0.099537 9.289499 H2O -! O 0.856426 2.075964 5.010625 H2O -! H 1.160987 1.818023 4.140602 H2O -! H 0.350256 2.874437 4.860741 H2O -! O 6.386036 1.918950 0.242690 H2O -! H 5.768804 2.638450 0.375264 H2O -! H 7.221823 2.257514 0.563730 H2O -! O 2.733023 4.452756 5.850203 H2O -! H 3.260797 5.243390 5.962382 H2O -! H 3.347848 3.732214 5.988196 H2O -! O 4.600039 9.254314 6.575944 H2O -! H 5.328688 9.073059 5.982269 H2O -! H 5.007063 9.672150 7.334875 H2O -! O 3.665373 6.210561 3.158420 H2O -! H 4.566850 6.413356 3.408312 H2O -! H 3.273115 7.061666 2.963521 H2O -! O 3.371648 6.925594 7.476036 H2O -! H 3.878372 7.435003 6.843607 H2O -! H 3.884673 6.966316 8.283117 H2O -! O 5.287920 3.270653 6.155080 H2O -! H 5.918240 3.116802 5.451335 H2O -! H 5.355924 2.495093 6.711958 H2O -! O 5.225237 6.959594 9.582991 H2O -! H 5.071858 7.687254 10.185667 H2O -! H 6.106394 7.112302 9.241707 H2O -! O 0.846293 5.595877 3.820630 H2O -! H 1.637363 5.184910 4.169264 H2O -! H 0.427645 4.908936 3.301903 H2O -! O 9.785620 8.164617 3.657879 H2O -! H 9.971698 7.227076 3.709104 H2O -! H 10.647901 8.579244 3.629806 H2O -! O 8.509982 4.430362 2.679946 H2O -! H 8.046808 5.126383 2.213838 H2O -! H 7.995317 4.290074 3.474723 H2O -! O 1.337625 8.580920 8.272484 H2O -! H 1.872601 7.864672 7.930401 H2O -! H 0.837635 8.186808 8.987268 H2O -! O 8.054437 9.221335 1.991376 H2O -! H 8.314696 10.115534 2.212519 H2O -! H 8.687134 8.667252 2.448452 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O + ! O 1.251703 2.406261 7.769908 H2O + ! H 0.554129 2.982634 8.082024 H2O + ! H 1.771257 2.954779 7.182181 H2O + ! O 1.596302 6.920128 0.656695 H2O + ! H 2.112148 6.126321 0.798136 H2O + ! H 1.776389 7.463264 1.424030 H2O + ! O 2.957518 3.771868 1.877387 H2O + ! H 3.754249 3.824017 1.349436 H2O + ! H 3.010580 4.524142 2.466878 H2O + ! O 0.228972 5.884026 6.532308 H2O + ! H 0.939475 5.243834 6.571945 H2O + ! H 0.515723 6.520548 5.877445 H2O + ! O 9.023431 6.119654 0.092451 H2O + ! H 9.852960 6.490366 0.393593 H2O + ! H 8.556008 6.860063 -0.294256 H2O + ! O 7.256289 8.493641 5.772041 H2O + ! H 7.886607 7.941321 6.234506 H2O + ! H 7.793855 9.141028 5.315813 H2O + ! O 5.090422 9.467016 0.743177 H2O + ! H 4.467366 9.971162 0.219851 H2O + ! H 5.758685 10.102795 0.998994 H2O + ! O 6.330888 7.363471 3.747750 H2O + ! H 6.652693 7.917443 3.036562 H2O + ! H 6.711966 7.743594 4.539279 H2O + ! O 7.763819 8.349367 9.279457 H2O + ! H 7.751955 8.745180 10.150905 H2O + ! H 7.829208 9.092212 8.679343 H2O + ! O 8.280798 3.837153 5.799282 H2O + ! H 8.312540 3.218330 6.528858 H2O + ! H 8.508855 4.680699 6.189990 H2O + ! O 8.878250 2.025797 1.664102 H2O + ! H 9.742249 1.704975 1.922581 H2O + ! H 8.799060 2.876412 2.095861 H2O + ! O 9.160372 0.285100 6.871004 H2O + ! H 9.505360 1.161677 6.701213 H2O + ! H 9.920117 -0.219794 7.161006 H2O + ! O 4.962043 4.134437 0.173376 H2O + ! H 4.749903 4.186003 -0.758595 H2O + ! H 5.248010 5.018415 0.403676 H2O + ! O 2.802896 8.690383 2.435952 H2O + ! H 3.576065 9.078451 2.026264 H2O + ! H 2.720238 9.146974 3.273164 H2O + ! O 9.123223 3.549232 8.876721 H2O + ! H 9.085561 4.493058 9.031660 H2O + ! H 9.215391 3.166305 9.749133 H2O + ! O 1.453702 1.402538 2.358278 H2O + ! H 1.999705 2.060411 1.927796 H2O + ! H 1.824184 0.564565 2.081195 H2O + ! O 6.536550 1.146790 7.609732 H2O + ! H 7.430334 0.849764 7.438978 H2O + ! H 6.576029 1.537017 8.482885 H2O + ! O 2.766709 0.881503 9.544263 H2O + ! H 2.415851 1.576460 8.987338 H2O + ! H 2.276957 0.099537 9.289499 H2O + ! O 0.856426 2.075964 5.010625 H2O + ! H 1.160987 1.818023 4.140602 H2O + ! H 0.350256 2.874437 4.860741 H2O + ! O 6.386036 1.918950 0.242690 H2O + ! H 5.768804 2.638450 0.375264 H2O + ! H 7.221823 2.257514 0.563730 H2O + ! O 2.733023 4.452756 5.850203 H2O + ! H 3.260797 5.243390 5.962382 H2O + ! H 3.347848 3.732214 5.988196 H2O + ! O 4.600039 9.254314 6.575944 H2O + ! H 5.328688 9.073059 5.982269 H2O + ! H 5.007063 9.672150 7.334875 H2O + ! O 3.665373 6.210561 3.158420 H2O + ! H 4.566850 6.413356 3.408312 H2O + ! H 3.273115 7.061666 2.963521 H2O + ! O 3.371648 6.925594 7.476036 H2O + ! H 3.878372 7.435003 6.843607 H2O + ! H 3.884673 6.966316 8.283117 H2O + ! O 5.287920 3.270653 6.155080 H2O + ! H 5.918240 3.116802 5.451335 H2O + ! H 5.355924 2.495093 6.711958 H2O + ! O 5.225237 6.959594 9.582991 H2O + ! H 5.071858 7.687254 10.185667 H2O + ! H 6.106394 7.112302 9.241707 H2O + ! O 0.846293 5.595877 3.820630 H2O + ! H 1.637363 5.184910 4.169264 H2O + ! H 0.427645 4.908936 3.301903 H2O + ! O 9.785620 8.164617 3.657879 H2O + ! H 9.971698 7.227076 3.709104 H2O + ! H 10.647901 8.579244 3.629806 H2O + ! O 8.509982 4.430362 2.679946 H2O + ! H 8.046808 5.126383 2.213838 H2O + ! H 7.995317 4.290074 3.474723 H2O + ! O 1.337625 8.580920 8.272484 H2O + ! H 1.872601 7.864672 7.930401 H2O + ! H 0.837635 8.186808 8.987268 H2O + ! O 8.054437 9.221335 1.991376 H2O + ! H 8.314696 10.115534 2.212519 H2O + ! H 8.687134 8.667252 2.448452 H2O &END COORD + &PRINT + &ATOMIC_COORDINATES OFF + &END ATOMIC_COORDINATES + &MOLECULES OFF + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2O-32-dftb-ls-2 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - &TIMINGS - THRESHOLD 0.000001 - &END &DBCSR USE_MPI_RMA T - &END + &END DBCSR + &TIMINGS + THRESHOLD 0.000001 + &END TIMINGS ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -! TRACE -! TRACE_MAX 1000 + ! TRACE + ! TRACE_MAX 1000 &END GLOBAL diff --git a/tests/QS/regtest-rma/H2O-32-dftb-ls-2_mult.inp b/tests/QS/regtest-rma/H2O-32-dftb-ls-2_mult.inp index cef6cc2ef1..18c35b9ae1 100644 --- a/tests/QS/regtest-rma/H2O-32-dftb-ls-2_mult.inp +++ b/tests/QS/regtest-rma/H2O-32-dftb-ls-2_mult.inp @@ -3,182 +3,183 @@ &FORCE_EVAL METHOD QS &DFT + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-6 + MAX_SCF 20 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN OFF + REPORT_ALL_SPARSITIES ON + S_PRECONDITIONER MOLECULAR + &END LS_SCF + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} + O_SPLINE 5 + &END EWALD + &END POISSON + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS LS_SCF METHOD DFTB &DFTB - SELF_CONSISTENT T - DO_EWALD T - DISPERSION F + DISPERSION F + DO_EWALD T + SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH DFTB/scc - PARAM_FILE_NAME scc_parameter - UFF_FORCE_FIELD uff_table + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH DFTB/scc + UFF_FORCE_FIELD uff_table &END PARAMETER &END DFTB &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION &END QS - &PRINT - &MULLIKEN OFF - &END - &END - &LS_SCF - MAX_SCF 20 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-6 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER MOLECULAR - REPORT_ALL_SPARSITIES ON - PERFORM_MU_SCAN OFF - &END &SCF - MAX_SCF 30 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 &PRINT &RESTART OFF - &END - &END - &END - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} - O_SPLINE 5 - &END EWALD - &END POISSON + &END RESTART + &END PRINT + &END SCF &END DFT &SUBSYS - &PRINT - &MOLECULES OFF - &END - &ATOMIC_COORDINATES OFF - &END - &END - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O -! O 1.251703 2.406261 7.769908 H2O -! H 0.554129 2.982634 8.082024 H2O -! H 1.771257 2.954779 7.182181 H2O -! O 1.596302 6.920128 0.656695 H2O -! H 2.112148 6.126321 0.798136 H2O -! H 1.776389 7.463264 1.424030 H2O -! O 2.957518 3.771868 1.877387 H2O -! H 3.754249 3.824017 1.349436 H2O -! H 3.010580 4.524142 2.466878 H2O -! O 0.228972 5.884026 6.532308 H2O -! H 0.939475 5.243834 6.571945 H2O -! H 0.515723 6.520548 5.877445 H2O -! O 9.023431 6.119654 0.092451 H2O -! H 9.852960 6.490366 0.393593 H2O -! H 8.556008 6.860063 -0.294256 H2O -! O 7.256289 8.493641 5.772041 H2O -! H 7.886607 7.941321 6.234506 H2O -! H 7.793855 9.141028 5.315813 H2O -! O 5.090422 9.467016 0.743177 H2O -! H 4.467366 9.971162 0.219851 H2O -! H 5.758685 10.102795 0.998994 H2O -! O 6.330888 7.363471 3.747750 H2O -! H 6.652693 7.917443 3.036562 H2O -! H 6.711966 7.743594 4.539279 H2O -! O 7.763819 8.349367 9.279457 H2O -! H 7.751955 8.745180 10.150905 H2O -! H 7.829208 9.092212 8.679343 H2O -! O 8.280798 3.837153 5.799282 H2O -! H 8.312540 3.218330 6.528858 H2O -! H 8.508855 4.680699 6.189990 H2O -! O 8.878250 2.025797 1.664102 H2O -! H 9.742249 1.704975 1.922581 H2O -! H 8.799060 2.876412 2.095861 H2O -! O 9.160372 0.285100 6.871004 H2O -! H 9.505360 1.161677 6.701213 H2O -! H 9.920117 -0.219794 7.161006 H2O -! O 4.962043 4.134437 0.173376 H2O -! H 4.749903 4.186003 -0.758595 H2O -! H 5.248010 5.018415 0.403676 H2O -! O 2.802896 8.690383 2.435952 H2O -! H 3.576065 9.078451 2.026264 H2O -! H 2.720238 9.146974 3.273164 H2O -! O 9.123223 3.549232 8.876721 H2O -! H 9.085561 4.493058 9.031660 H2O -! H 9.215391 3.166305 9.749133 H2O -! O 1.453702 1.402538 2.358278 H2O -! H 1.999705 2.060411 1.927796 H2O -! H 1.824184 0.564565 2.081195 H2O -! O 6.536550 1.146790 7.609732 H2O -! H 7.430334 0.849764 7.438978 H2O -! H 6.576029 1.537017 8.482885 H2O -! O 2.766709 0.881503 9.544263 H2O -! H 2.415851 1.576460 8.987338 H2O -! H 2.276957 0.099537 9.289499 H2O -! O 0.856426 2.075964 5.010625 H2O -! H 1.160987 1.818023 4.140602 H2O -! H 0.350256 2.874437 4.860741 H2O -! O 6.386036 1.918950 0.242690 H2O -! H 5.768804 2.638450 0.375264 H2O -! H 7.221823 2.257514 0.563730 H2O -! O 2.733023 4.452756 5.850203 H2O -! H 3.260797 5.243390 5.962382 H2O -! H 3.347848 3.732214 5.988196 H2O -! O 4.600039 9.254314 6.575944 H2O -! H 5.328688 9.073059 5.982269 H2O -! H 5.007063 9.672150 7.334875 H2O -! O 3.665373 6.210561 3.158420 H2O -! H 4.566850 6.413356 3.408312 H2O -! H 3.273115 7.061666 2.963521 H2O -! O 3.371648 6.925594 7.476036 H2O -! H 3.878372 7.435003 6.843607 H2O -! H 3.884673 6.966316 8.283117 H2O -! O 5.287920 3.270653 6.155080 H2O -! H 5.918240 3.116802 5.451335 H2O -! H 5.355924 2.495093 6.711958 H2O -! O 5.225237 6.959594 9.582991 H2O -! H 5.071858 7.687254 10.185667 H2O -! H 6.106394 7.112302 9.241707 H2O -! O 0.846293 5.595877 3.820630 H2O -! H 1.637363 5.184910 4.169264 H2O -! H 0.427645 4.908936 3.301903 H2O -! O 9.785620 8.164617 3.657879 H2O -! H 9.971698 7.227076 3.709104 H2O -! H 10.647901 8.579244 3.629806 H2O -! O 8.509982 4.430362 2.679946 H2O -! H 8.046808 5.126383 2.213838 H2O -! H 7.995317 4.290074 3.474723 H2O -! O 1.337625 8.580920 8.272484 H2O -! H 1.872601 7.864672 7.930401 H2O -! H 0.837635 8.186808 8.987268 H2O -! O 8.054437 9.221335 1.991376 H2O -! H 8.314696 10.115534 2.212519 H2O -! H 8.687134 8.667252 2.448452 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O + ! O 1.251703 2.406261 7.769908 H2O + ! H 0.554129 2.982634 8.082024 H2O + ! H 1.771257 2.954779 7.182181 H2O + ! O 1.596302 6.920128 0.656695 H2O + ! H 2.112148 6.126321 0.798136 H2O + ! H 1.776389 7.463264 1.424030 H2O + ! O 2.957518 3.771868 1.877387 H2O + ! H 3.754249 3.824017 1.349436 H2O + ! H 3.010580 4.524142 2.466878 H2O + ! O 0.228972 5.884026 6.532308 H2O + ! H 0.939475 5.243834 6.571945 H2O + ! H 0.515723 6.520548 5.877445 H2O + ! O 9.023431 6.119654 0.092451 H2O + ! H 9.852960 6.490366 0.393593 H2O + ! H 8.556008 6.860063 -0.294256 H2O + ! O 7.256289 8.493641 5.772041 H2O + ! H 7.886607 7.941321 6.234506 H2O + ! H 7.793855 9.141028 5.315813 H2O + ! O 5.090422 9.467016 0.743177 H2O + ! H 4.467366 9.971162 0.219851 H2O + ! H 5.758685 10.102795 0.998994 H2O + ! O 6.330888 7.363471 3.747750 H2O + ! H 6.652693 7.917443 3.036562 H2O + ! H 6.711966 7.743594 4.539279 H2O + ! O 7.763819 8.349367 9.279457 H2O + ! H 7.751955 8.745180 10.150905 H2O + ! H 7.829208 9.092212 8.679343 H2O + ! O 8.280798 3.837153 5.799282 H2O + ! H 8.312540 3.218330 6.528858 H2O + ! H 8.508855 4.680699 6.189990 H2O + ! O 8.878250 2.025797 1.664102 H2O + ! H 9.742249 1.704975 1.922581 H2O + ! H 8.799060 2.876412 2.095861 H2O + ! O 9.160372 0.285100 6.871004 H2O + ! H 9.505360 1.161677 6.701213 H2O + ! H 9.920117 -0.219794 7.161006 H2O + ! O 4.962043 4.134437 0.173376 H2O + ! H 4.749903 4.186003 -0.758595 H2O + ! H 5.248010 5.018415 0.403676 H2O + ! O 2.802896 8.690383 2.435952 H2O + ! H 3.576065 9.078451 2.026264 H2O + ! H 2.720238 9.146974 3.273164 H2O + ! O 9.123223 3.549232 8.876721 H2O + ! H 9.085561 4.493058 9.031660 H2O + ! H 9.215391 3.166305 9.749133 H2O + ! O 1.453702 1.402538 2.358278 H2O + ! H 1.999705 2.060411 1.927796 H2O + ! H 1.824184 0.564565 2.081195 H2O + ! O 6.536550 1.146790 7.609732 H2O + ! H 7.430334 0.849764 7.438978 H2O + ! H 6.576029 1.537017 8.482885 H2O + ! O 2.766709 0.881503 9.544263 H2O + ! H 2.415851 1.576460 8.987338 H2O + ! H 2.276957 0.099537 9.289499 H2O + ! O 0.856426 2.075964 5.010625 H2O + ! H 1.160987 1.818023 4.140602 H2O + ! H 0.350256 2.874437 4.860741 H2O + ! O 6.386036 1.918950 0.242690 H2O + ! H 5.768804 2.638450 0.375264 H2O + ! H 7.221823 2.257514 0.563730 H2O + ! O 2.733023 4.452756 5.850203 H2O + ! H 3.260797 5.243390 5.962382 H2O + ! H 3.347848 3.732214 5.988196 H2O + ! O 4.600039 9.254314 6.575944 H2O + ! H 5.328688 9.073059 5.982269 H2O + ! H 5.007063 9.672150 7.334875 H2O + ! O 3.665373 6.210561 3.158420 H2O + ! H 4.566850 6.413356 3.408312 H2O + ! H 3.273115 7.061666 2.963521 H2O + ! O 3.371648 6.925594 7.476036 H2O + ! H 3.878372 7.435003 6.843607 H2O + ! H 3.884673 6.966316 8.283117 H2O + ! O 5.287920 3.270653 6.155080 H2O + ! H 5.918240 3.116802 5.451335 H2O + ! H 5.355924 2.495093 6.711958 H2O + ! O 5.225237 6.959594 9.582991 H2O + ! H 5.071858 7.687254 10.185667 H2O + ! H 6.106394 7.112302 9.241707 H2O + ! O 0.846293 5.595877 3.820630 H2O + ! H 1.637363 5.184910 4.169264 H2O + ! H 0.427645 4.908936 3.301903 H2O + ! O 9.785620 8.164617 3.657879 H2O + ! H 9.971698 7.227076 3.709104 H2O + ! H 10.647901 8.579244 3.629806 H2O + ! O 8.509982 4.430362 2.679946 H2O + ! H 8.046808 5.126383 2.213838 H2O + ! H 7.995317 4.290074 3.474723 H2O + ! O 1.337625 8.580920 8.272484 H2O + ! H 1.872601 7.864672 7.930401 H2O + ! H 0.837635 8.186808 8.987268 H2O + ! O 8.054437 9.221335 1.991376 H2O + ! H 8.314696 10.115534 2.212519 H2O + ! H 8.687134 8.667252 2.448452 H2O &END COORD + &PRINT + &ATOMIC_COORDINATES OFF + &END ATOMIC_COORDINATES + &MOLECULES OFF + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2O-32-dftb-ls-2 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM - &TIMINGS - THRESHOLD 0.000001 - &END &DBCSR + NUM_MULT_IMAGES 3 USE_MPI_RMA T - num_mult_images 3 - &END + &END DBCSR + &TIMINGS + THRESHOLD 0.000001 + &END TIMINGS ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -! TRACE -! TRACE_MAX 1000 + ! TRACE + ! TRACE_MAX 1000 &END GLOBAL diff --git a/tests/QS/regtest-rma/H2O-6.inp b/tests/QS/regtest-rma/H2O-6.inp index 8f03ad7801..990b2041b9 100644 --- a/tests/QS/regtest-rma/H2O-6.inp +++ b/tests/QS/regtest-rma/H2O-6.inp @@ -1,3 +1,11 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-6 + &DBCSR + USE_MPI_RMA T + &END DBCSR +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -24,9 +32,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -38,10 +46,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-6 - PRINT_LEVEL LOW - &DBCSR - USE_MPI_RMA T - &END -&END GLOBAL diff --git a/tests/QS/regtest-rma/H2O-OT-ASPC-1.inp b/tests/QS/regtest-rma/H2O-OT-ASPC-1.inp index d80ad2e65e..b64ec20a84 100644 --- a/tests/QS/regtest-rma/H2O-OT-ASPC-1.inp +++ b/tests/QS/regtest-rma/H2O-OT-ASPC-1.inp @@ -1,3 +1,24 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_OT_ASPC + RUN_TYPE MD + &DBCSR + USE_MPI_RMA T + &END DBCSR +&END GLOBAL + +&MOTION + &MD + ENSEMBLE LANGEVIN + STEPS 5 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &LANGEVIN + GAMMA 0.000 + SHADOW_GAMMA 0.001 + &END LANGEVIN + &END MD +&END MOTION &FORCE_EVAL METHOD Quickstep @@ -29,9 +50,9 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -43,23 +64,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_OT_ASPC - RUN_TYPE MD - PRINT_LEVEL LOW - &DBCSR - USE_MPI_RMA T - &END -&END GLOBAL -&MOTION - &MD - ENSEMBLE LANGEVIN - STEPS 5 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &LANGEVIN - GAMMA 0.000 - SHADOW_GAMMA 0.001 - &END - &END MD -&END MOTION diff --git a/tests/QS/regtest-rma/H2O-OT-ASPC-1_clusters.inp b/tests/QS/regtest-rma/H2O-OT-ASPC-1_clusters.inp index b97d858fae..fba72bd346 100644 --- a/tests/QS/regtest-rma/H2O-OT-ASPC-1_clusters.inp +++ b/tests/QS/regtest-rma/H2O-OT-ASPC-1_clusters.inp @@ -1,3 +1,24 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_OT_ASPC + RUN_TYPE MD + &DBCSR + USE_MPI_RMA T + &END DBCSR +&END GLOBAL + +&MOTION + &MD + ENSEMBLE LANGEVIN + STEPS 5 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &LANGEVIN + GAMMA 0.000 + SHADOW_GAMMA 0.001 + &END LANGEVIN + &END MD +&END MOTION &FORCE_EVAL METHOD Quickstep @@ -12,9 +33,9 @@ EXTRAPOLATION ASPC EXTRAPOLATION_ORDER 0 &DISTRIBUTION - BASIC_OPTIMIZATION .FALSE. BASIC_CLUSTER_OPTIMIZATION .TRUE. - &END + BASIC_OPTIMIZATION .FALSE. + &END DISTRIBUTION &END QS &SCF EPS_SCF 1.0E-4 @@ -33,9 +54,9 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -47,23 +68,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_OT_ASPC - RUN_TYPE MD - PRINT_LEVEL LOW - &DBCSR - USE_MPI_RMA T - &END -&END GLOBAL -&MOTION - &MD - ENSEMBLE LANGEVIN - STEPS 5 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &LANGEVIN - GAMMA 0.000 - SHADOW_GAMMA 0.001 - &END - &END MD -&END MOTION diff --git a/tests/QS/regtest-rma/H2O_grad_gpw.inp b/tests/QS/regtest-rma/H2O_grad_gpw.inp index 4822e8cb91..139b71387a 100644 --- a/tests/QS/regtest-rma/H2O_grad_gpw.inp +++ b/tests/QS/regtest-rma/H2O_grad_gpw.inp @@ -1,101 +1,103 @@ &GLOBAL - PROJECT GRAD_H2O_gpw PRINT_LEVEL LOW - RUN_TYPE GEO_OPT + PROJECT GRAD_H2O_gpw + RUN_TYPE GEO_OPT &DBCSR - use_mpi_rma T - &END + USE_MPI_RMA T + &END DBCSR &END GLOBAL + &MOTION &GEO_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END GEO_OPT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 150 - REL_CUTOFF 30 + CUTOFF 150 + REL_CUTOFF 30 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-12 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 100 + EPS_SCF 1.0E-6 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 - &SCREENING - SCREEN_ON_INITIAL_P .FALSE. - EPS_SCHWARZ 1.0E-6 - EPS_SCHWARZ_FORCES 1.0E-6 - &END SCREENING &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED T_C_G_DATA t_c_g.dat - &END + &END INTERACTION_POTENTIAL + &SCREENING + EPS_SCHWARZ 1.0E-6 + EPS_SCHWARZ_FORCES 1.0E-6 + SCREEN_ON_INITIAL_P .FALSE. + &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - BLOCK_SIZE 1 - &END + MEMORY 1.00 + NUMBER_PROC 1 &CANONICAL_GRADIENTS EPS_CANONICAL 0.0001 FREE_HFX_BUFFER .TRUE. &CPHF - EPS_CONV 1.0E-4 - MAX_ITER 10 - &END - &END + EPS_CONV 1.0E-4 + MAX_ITER 10 + &END CPHF + &END CANONICAL_GRADIENTS &INTEGRALS &WFC_GPW - CUTOFF 50 - REL_CUTOFF 20 - EPS_FILTER 1.0E-12 - EPS_GRID 1.0E-8 + CUTOFF 50 + EPS_FILTER 1.0E-12 + EPS_GRID 1.0E-8 + REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS - MEMORY 1.00 - NUMBER_PROC 1 - &END + &RI_MP2 + BLOCK_SIZE 1 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &PRINT - &FORCES - &END - &END + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL - ABC [angstrom] 5.0 5.0 5.0 + ABC [angstrom] 5.0 5.0 5.0 &END CELL - &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 - &END KIND - &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 - &END KIND &COORD O 0.000000 0.000000 -0.211000 H 0.000000 -0.844000 0.495000 H 0.000000 0.744000 0.495000 - &END + &END COORD + &KIND H + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 + &END KIND &TOPOLOGY &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-rpa-cubic-scaling-2/CH3_md_admm.inp b/tests/QS/regtest-rpa-cubic-scaling-2/CH3_md_admm.inp index 714c301061..c3752b6baf 100644 --- a/tests/QS/regtest-rpa-cubic-scaling-2/CH3_md_admm.inp +++ b/tests/QS/regtest-rpa-cubic-scaling-2/CH3_md_admm.inp @@ -1,107 +1,109 @@ &GLOBAL - PROJECT CH3_md_admm PRINT_LEVEL MEDIUM + PROJECT CH3_md_admm RUN_TYPE MD &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &MOTION &MD ENSEMBLE NVE - STEPS 1 - &END + STEPS 1 + &END MD &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - BASIS_SET_FILE_NAME BASIS_ADMM + BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME BASIS_ADMM + MULTIPLICITY 2 + POTENTIAL_FILE_NAME POTENTIAL SORT_BASIS EXP - POTENTIAL_FILE_NAME POTENTIAL + UKS &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID - CUTOFF 100 - REL_CUTOFF 30 + CUTOFF 100 + REL_CUTOFF 30 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER MT &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-11 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-6 MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - # RPA@PBE0 with ADMM - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.00 - &END - &END XC_FUNCTIONAL &HF - FRACTION 0.25 - &SCREENING - EPS_SCHWARZ 1.0E-7 - &END SCREENING + FRACTION 0.25 + &SCREENING + EPS_SCHWARZ 1.0E-7 + &END SCREENING &END HF &WF_CORRELATION + &INTEGRALS + ERI_METHOD OS + &END INTEGRALS + &LOW_SCALING + MEMORY_CUT 2 + &END LOW_SCALING + &RI + &RI_METRIC + POTENTIAL_TYPE IDENTITY + &END RI_METRIC + &END RI &RI_RPA - QUADRATURE_POINTS 2 ADMM + QUADRATURE_POINTS 2 &HF FRACTION 1.0000000 &SCREENING EPS_SCHWARZ 1.0E-7 &END SCREENING &END HF - &END - &LOW_SCALING - MEMORY_CUT 2 - &END - &INTEGRALS - ERI_METHOD OS - &END INTEGRALS - &RI - &RI_METRIC - POTENTIAL_TYPE IDENTITY - &END - &END RI - &END + &END RI_RPA + &END WF_CORRELATION + # RPA@PBE0 with ADMM + &XC_FUNCTIONAL + &PBE + SCALE_C 1.00 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC - UKS - MULTIPLICITY 2 &END DFT &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH + BASIS_SET DZVP-GTH BASIS_SET AUX_FIT cFIT3 - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND C - BASIS_SET DZVP-GTH + BASIS_SET DZVP-GTH BASIS_SET AUX_FIT cFIT3 - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q4 + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q4 &END KIND &TOPOLOGY - COORD_FILE_NAME CH3.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME CH3.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-rpa-cubic-scaling-2/CH3_md_periodic.inp b/tests/QS/regtest-rpa-cubic-scaling-2/CH3_md_periodic.inp index c3a9eab737..856fde9955 100644 --- a/tests/QS/regtest-rpa-cubic-scaling-2/CH3_md_periodic.inp +++ b/tests/QS/regtest-rpa-cubic-scaling-2/CH3_md_periodic.inp @@ -1,94 +1,96 @@ &GLOBAL - PROJECT CH3_md_periodic PRINT_LEVEL MEDIUM + PROJECT CH3_md_periodic RUN_TYPE MD &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &MOTION &MD ENSEMBLE NVE - STEPS 1 - &END + STEPS 1 + &END MD &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME HFX_BASIS + MULTIPLICITY 2 + POTENTIAL_FILE_NAME POTENTIAL SORT_BASIS EXP - POTENTIAL_FILE_NAME POTENTIAL + UKS &MGRID - CUTOFF 100 - REL_CUTOFF 30 + CUTOFF 100 + REL_CUTOFF 30 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-10 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-6 MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - # RPA@PBE - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION + &INTEGRALS + ERI_METHOD MME + &END INTEGRALS + &LOW_SCALING + EPS_FILTER 1.0E-8 + MEMORY_CUT 2 + &CPHF + EPS_CONV 1.0E-4 + &END CPHF + &END LOW_SCALING + &RI + &RI_METRIC + POTENTIAL_TYPE IDENTITY + &END RI_METRIC + &END RI &RI_RPA - QUADRATURE_POINTS 2 + QUADRATURE_POINTS 2 &HF FRACTION 1.00 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 1.0 + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL &SCREENING EPS_SCHWARZ 1.0E-6 EPS_SCHWARZ_FORCES 1.0E-2 &END SCREENING - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 1.0 - &END INTERACTION_POTENTIAL &END HF - &END - &LOW_SCALING - &CPHF - EPS_CONV 1.0E-4 - &END - MEMORY_CUT 2 - EPS_FILTER 1.0E-8 - &END - &INTEGRALS - ERI_METHOD MME - &END INTEGRALS - &RI - &RI_METRIC - POTENTIAL_TYPE IDENTITY - &END - &END RI - &END + &END RI_RPA + &END WF_CORRELATION + # RPA@PBE + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC - UKS - MULTIPLICITY 2 &END DFT &SUBSYS &CELL - ABC [angstrom] 6.000 6.000 6.000 + ABC [angstrom] 6.000 6.000 6.000 &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND C - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q4 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q4 &END KIND &TOPOLOGY - COORD_FILE_NAME CH3.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME CH3.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-rpa-cubic-scaling-2/H2O_added_mos.inp b/tests/QS/regtest-rpa-cubic-scaling-2/H2O_added_mos.inp index 5f1a9841f6..68dd791dea 100644 --- a/tests/QS/regtest-rpa-cubic-scaling-2/H2O_added_mos.inp +++ b/tests/QS/regtest-rpa-cubic-scaling-2/H2O_added_mos.inp @@ -1,24 +1,26 @@ &GLOBAL - PROJECT H2O PRINT_LEVEL MEDIUM + PROJECT H2O RUN_TYPE DEBUG &END GLOBAL -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - CHECK_ATOM_FORCE 1 Z - DEBUG_POLARIZABILITY .FALSE. + +&DEBUG + CHECK_ATOM_FORCE 1 Z + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .TRUE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. &END DEBUG + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL SORT_BASIS EXP - POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 250 - REL_CUTOFF 60 + CUTOFF 250 + REL_CUTOFF 60 &END MGRID &POISSON PERIODIC NONE @@ -28,59 +30,59 @@ METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC + ADDED_MOS 10 EPS_SCF 1.0E-7 MAX_SCF 100 - ADDED_MOS 10 + SCF_GUESS ATOMIC &END SCF &XC - # RPA@PBE - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION + &INTEGRALS + ERI_METHOD OS + &END INTEGRALS + &LOW_SCALING + MEMORY_CUT 2 + &END LOW_SCALING + &RI + &RI_METRIC + POTENTIAL_TYPE IDENTITY + &END RI_METRIC + &END RI &RI_RPA - QUADRATURE_POINTS 3 + QUADRATURE_POINTS 3 &HF FRACTION 1.0000000 &SCREENING EPS_SCHWARZ 1.0E-8 &END SCREENING - &END HF - &END - &LOW_SCALING - MEMORY_CUT 2 - &END - &INTEGRALS - ERI_METHOD OS - &END INTEGRALS - &RI - &RI_METRIC - POTENTIAL_TYPE IDENTITY - &END - &END RI - &END + &END HF + &END RI_RPA + &END WF_CORRELATION + # RPA@PBE + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 6.000 6.000 6.000 + ABC [angstrom] 6.000 6.000 6.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-rpa-cubic-scaling-2/H2O_dh_admm.inp b/tests/QS/regtest-rpa-cubic-scaling-2/H2O_dh_admm.inp index 7ec52fdcf5..9c4141ef7a 100644 --- a/tests/QS/regtest-rpa-cubic-scaling-2/H2O_dh_admm.inp +++ b/tests/QS/regtest-rpa-cubic-scaling-2/H2O_dh_admm.inp @@ -1,30 +1,32 @@ &GLOBAL - PROJECT H2O_md PRINT_LEVEL MEDIUM + PROJECT H2O_md RUN_TYPE MD &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &MOTION &MD ENSEMBLE NVE - STEPS 1 - &END + STEPS 1 + &END MD &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - BASIS_SET_FILE_NAME BASIS_ADMM - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME POTENTIAL SORT_BASIS EXP &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE @@ -34,21 +36,15 @@ METHOD GPW &END QS &SCF - SCF_GUESS RESTART EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS RESTART &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS + MINIMIZER DIIS + PRECONDITIONER FULL_ALL &END OT &END SCF &XC - # Not a very useful functional, just for testing - &XC_FUNCTIONAL PBE - &PBE - SCALE_X 0.55 - &END PBE - &END XC_FUNCTIONAL &HF FRACTION 0.45 &SCREENING @@ -57,45 +53,51 @@ &END SCREENING &END HF &WF_CORRELATION - &RI_RPA - QUADRATURE_POINTS 3 - &END - &LOW_SCALING - MEMORY_CUT 2 - &END &INTEGRALS ERI_METHOD OS &END INTEGRALS + &LOW_SCALING + MEMORY_CUT 2 + &END LOW_SCALING &RI &RI_METRIC POTENTIAL_TYPE IDENTITY - &END + &END RI_METRIC &END RI - &END + &RI_RPA + QUADRATURE_POINTS 3 + &END RI_RPA + &END WF_CORRELATION + # Not a very useful functional, just for testing + &XC_FUNCTIONAL PBE + &PBE + SCALE_X 0.55 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 6.000 6.000 6.000 + ABC [angstrom] 6.000 6.000 6.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET AUX_FIT FIT3 - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + BASIS_SET AUX_FIT FIT3 + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET AUX_FIT FIT3 - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 + BASIS_SET DZVP-GTH + BASIS_SET AUX_FIT FIT3 + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-rpa-cubic-scaling-2/H2O_dh_meta.inp b/tests/QS/regtest-rpa-cubic-scaling-2/H2O_dh_meta.inp index e8326efc7f..c6714314af 100644 --- a/tests/QS/regtest-rpa-cubic-scaling-2/H2O_dh_meta.inp +++ b/tests/QS/regtest-rpa-cubic-scaling-2/H2O_dh_meta.inp @@ -1,87 +1,89 @@ -&GLOBAL - PROJECT H2O_md +&GLOBAL PRINT_LEVEL MEDIUM - RUN_TYPE MD + PROJECT H2O_md + RUN_TYPE MD &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &MOTION &MD ENSEMBLE NVE - STEPS 1 - &END + STEPS 1 + &END MD &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL SORT_BASIS EXP &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &QS METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 100 + EPS_SCF 1.0E-6 + MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC + &WF_CORRELATION + GROUP_SIZE 2 + &INTEGRALS + ERI_METHOD GPW + &WFC_GPW + CUTOFF 60 + REL_CUTOFF 20 + &END WFC_GPW + &END INTEGRALS + &LOW_SCALING + MEMORY_CUT 2 + &END LOW_SCALING + &RI + &RI_METRIC + POTENTIAL_TYPE IDENTITY + &END RI_METRIC + &END RI + &RI_RPA + QUADRATURE_POINTS 3 + &END RI_RPA + &END WF_CORRELATION # Not a very useful functional, just for testing &XC_FUNCTIONAL &MGGA_X_TPSS - &END + &END MGGA_X_TPSS &END XC_FUNCTIONAL - &WF_CORRELATION - GROUP_SIZE 2 - &RI_RPA - QUADRATURE_POINTS 3 - &END - &LOW_SCALING - MEMORY_CUT 2 - &END - &INTEGRALS - ERI_METHOD GPW - &WFC_GPW - CUTOFF 60 - REL_CUTOFF 20 - &END - &END INTEGRALS - &RI - &RI_METRIC - POTENTIAL_TYPE IDENTITY - &END - &END RI - &END &END XC &END DFT &PRINT - &FORCES - &END - &END + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL - ABC [angstrom] 6.0 6.0 6.0 + ABC [angstrom] 6.0 6.0 6.0 &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - &CENTER_COORDINATES - &END - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz + &CENTER_COORDINATES + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-rpa-cubic-scaling-2/H2O_dh_stress.inp b/tests/QS/regtest-rpa-cubic-scaling-2/H2O_dh_stress.inp index a5e27354c8..33f18c227f 100644 --- a/tests/QS/regtest-rpa-cubic-scaling-2/H2O_dh_stress.inp +++ b/tests/QS/regtest-rpa-cubic-scaling-2/H2O_dh_stress.inp @@ -1,105 +1,106 @@ &GLOBAL - PROJECT H2O_stress PRINT_LEVEL MEDIUM + PROJECT H2O_stress RUN_TYPE ENERGY_FORCE &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL - &PRINT - &STRESS_TENSOR - &END - &END &DFT - BASIS_SET_FILE_NAME HFX_BASIS - BASIS_SET_FILE_NAME BASIS_ADMM + BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME POTENTIAL SORT_BASIS EXP - POTENTIAL_FILE_NAME POTENTIAL &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC PBEX - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID - CUTOFF 100 - REL_CUTOFF 30 + CUTOFF 100 + REL_CUTOFF 30 &END MGRID &QS METHOD GPW &END QS &SCF - SCF_GUESS RESTART EPS_SCF 1.0E-6 MAX_SCF 100 + SCF_GUESS RESTART &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS + MINIMIZER DIIS + PRECONDITIONER FULL_ALL &END OT &END SCF &XC # Not a very useful functional, just for testing 2ND_DERIV_ANALYTICAL FALSE &XC_FUNCTIONAL PBE - &PBE - SCALE_X 0.55 - &END PBE + &PBE + SCALE_X 0.55 + &END PBE &END XC_FUNCTIONAL &HF FRACTION 0.45 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL &SCREENING EPS_SCHWARZ 1.0E-8 SCREEN_ON_INITIAL_P FALSE &END SCREENING - &INTERACTION_POTENTIAL - CUTOFF_RADIUS 2.0 - POTENTIAL_TYPE TRUNCATED - &END INTERACTION_POTENTIAL &END HF &WF_CORRELATION - &RI_RPA - QUADRATURE_POINTS 3 - &END - &LOW_SCALING - MEMORY_CUT 2 - &END &INTEGRALS ERI_METHOD GPW &WFC_GPW - CUTOFF 80 - REL_CUTOFF 25 - &END + CUTOFF 80 + REL_CUTOFF 25 + &END WFC_GPW &END INTEGRALS + &LOW_SCALING + MEMORY_CUT 2 + &END LOW_SCALING &RI &RI_METRIC POTENTIAL_TYPE IDENTITY - &END + &END RI_METRIC &END RI - &END + &RI_RPA + QUADRATURE_POINTS 3 + &END RI_RPA + &END WF_CORRELATION &END XC &END DFT + &PRINT + &STRESS_TENSOR + &END STRESS_TENSOR + &END PRINT &SUBSYS &CELL - ABC [angstrom] 4.500 4.500 4.500 + ABC [angstrom] 4.500 4.500 4.500 &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET AUX_FIT FIT3 - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + BASIS_SET AUX_FIT FIT3 + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET AUX_FIT FIT3 - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 + BASIS_SET DZVP-GTH + BASIS_SET AUX_FIT FIT3 + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-rpa-cubic-scaling-2/H2O_md.inp b/tests/QS/regtest-rpa-cubic-scaling-2/H2O_md.inp index 59f9b209b1..02f731de2d 100644 --- a/tests/QS/regtest-rpa-cubic-scaling-2/H2O_md.inp +++ b/tests/QS/regtest-rpa-cubic-scaling-2/H2O_md.inp @@ -1,26 +1,28 @@ &GLOBAL - PROJECT H2O_md PRINT_LEVEL MEDIUM + PROJECT H2O_md RUN_TYPE MD &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &MOTION &MD ENSEMBLE NVE - STEPS 1 - &END + STEPS 1 + &END MD &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL SORT_BASIS EXP - POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE @@ -30,58 +32,58 @@ METHOD GPW &END QS &SCF - SCF_GUESS RESTART EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS RESTART &END SCF &XC - # RPA@PBE - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION + &INTEGRALS + ERI_METHOD OS + &END INTEGRALS + &LOW_SCALING + MEMORY_CUT 2 + &END LOW_SCALING + &RI + &RI_METRIC + POTENTIAL_TYPE IDENTITY + &END RI_METRIC + &END RI &RI_RPA - QUADRATURE_POINTS 3 + QUADRATURE_POINTS 3 &HF FRACTION 1.0000000 &SCREENING EPS_SCHWARZ 1.0E-8 &END SCREENING - &END HF - &END - &LOW_SCALING - MEMORY_CUT 2 - &END - &INTEGRALS - ERI_METHOD OS - &END INTEGRALS - &RI - &RI_METRIC - POTENTIAL_TYPE IDENTITY - &END - &END RI - &END + &END HF + &END RI_RPA + &END WF_CORRELATION + # RPA@PBE + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 6.000 6.000 6.000 + ABC [angstrom] 6.000 6.000 6.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-rpa-cubic-scaling-2/H2O_md_periodic.inp b/tests/QS/regtest-rpa-cubic-scaling-2/H2O_md_periodic.inp index 3e0f5be001..5013eabdc2 100644 --- a/tests/QS/regtest-rpa-cubic-scaling-2/H2O_md_periodic.inp +++ b/tests/QS/regtest-rpa-cubic-scaling-2/H2O_md_periodic.inp @@ -1,105 +1,107 @@ &GLOBAL - PROJECT H2O_md_periodic PRINT_LEVEL MEDIUM + PROJECT H2O_md_periodic RUN_TYPE MD &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &MOTION &MD ENSEMBLE NVE - STEPS 1 - &END + STEPS 1 + &END MD &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL SORT_BASIS EXP - POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &QS METHOD GPW &END QS &SCF - SCF_GUESS RESTART EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS RESTART &END SCF &XC - # RPA@PBE0 - &XC_FUNCTIONAL PBE - &PBE - SCALE_X 0.75 - &END - &END XC_FUNCTIONAL &HF FRACTION 0.25 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL &SCREENING EPS_SCHWARZ 1.0E-8 &END SCREENING - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - &END INTERACTION_POTENTIAL &END HF &WF_CORRELATION - &RI_RPA - QUADRATURE_POINTS 3 - &HF - FRACTION 1.0 - &SCREENING - EPS_SCHWARZ 1.0E-8 - &END SCREENING - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - &END INTERACTION_POTENTIAL - &RI - EPS_FILTER 1.0E-12 - &END - &END HF - &END - &LOW_SCALING - MEMORY_CUT 2 - &END &INTEGRALS ERI_METHOD MME &END INTEGRALS + &LOW_SCALING + MEMORY_CUT 2 + &END LOW_SCALING &RI &RI_METRIC - POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 1.5 - &END + POTENTIAL_TYPE TRUNCATED + &END RI_METRIC &END RI - &END + &RI_RPA + QUADRATURE_POINTS 3 + &HF + FRACTION 1.0 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL + &RI + EPS_FILTER 1.0E-12 + &END RI + &SCREENING + EPS_SCHWARZ 1.0E-8 + &END SCREENING + &END HF + &END RI_RPA + &END WF_CORRELATION + # RPA@PBE0 + &XC_FUNCTIONAL PBE + &PBE + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 7.000 7.000 7.000 + ABC [angstrom] 7.000 7.000 7.000 ALPHA_BETA_GAMMA 60.0 60.0 60.0 PERIODIC XYZ &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_2x_H2_check_filtering.inp b/tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_2x_H2_check_filtering.inp index 0c0eb197d1..cea5ada714 100644 --- a/tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_2x_H2_check_filtering.inp +++ b/tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_2x_H2_check_filtering.inp @@ -1,52 +1,53 @@ &GLOBAL - PROJECT RI_RPA_H2O_minimax PRINT_LEVEL MEDIUM + PROJECT RI_RPA_H2O_minimax RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS SORT_BASIS EXP - POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID -! &POISSON -! PERIODIC NONE -! POISSON_SOLVER MT -! &END POISSON + ! &POISSON + ! PERIODIC NONE + ! POISSON_SOLVER MT + ! &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS ERI_METHOD MME &END INTEGRALS &LOW_SCALING - EPS_FILTER 1.0E-5 + EPS_FILTER 1.0E-5 EPS_FILTER_FACTOR 1.0 - &END + &END LOW_SCALING &RI_RPA - RPA_NUM_QUAD_POINTS 6 + RPA_NUM_QUAD_POINTS 6 &HF FRACTION 1.0000000 &SCREENING @@ -55,27 +56,27 @@ &END SCREENING &END HF &END RI_RPA - MEMORY 200. - NUMBER_PROC 1 - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 16.000 8.000 8.000 + ABC [angstrom] 16.000 8.000 8.000 PERIODIC XYZ -! PERIODIC NONE + ! PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &TOPOLOGY - COORD_FILE_NAME 2xH2_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME 2xH2_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_CH3.inp b/tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_CH3.inp index 8005e6ba0e..441ec7678c 100644 --- a/tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_CH3.inp +++ b/tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_CH3.inp @@ -1,50 +1,51 @@ &GLOBAL - PROJECT RI_RPA_H2O_minimax PRINT_LEVEL MEDIUM + PROJECT RI_RPA_H2O_minimax RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - SORT_BASIS EXP - POTENTIAL_FILE_NAME GTH_POTENTIALS - UKS + BASIS_SET_FILE_NAME HFX_BASIS MULTIPLICITY 2 + POTENTIAL_FILE_NAME GTH_POTENTIALS + SORT_BASIS EXP + UKS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER MT &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 &LOW_SCALING MEMORY_CUT 1 - &END + &END LOW_SCALING &RI_RPA - RPA_NUM_QUAD_POINTS 6 + RPA_NUM_QUAD_POINTS 6 &HF FRACTION 1.0000000 &SCREENING @@ -53,31 +54,31 @@ &END SCREENING &END HF &END RI_RPA - MEMORY 200. - NUMBER_PROC 1 - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 9.000 9.000 9.000 + ABC [angstrom] 9.000 9.000 9.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND C - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q4 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q4 &END KIND &TOPOLOGY - COORD_FILE_NAME CH3.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME CH3.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_CH3_ri-hfx.inp b/tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_CH3_ri-hfx.inp index f7951f627f..450cb3231f 100644 --- a/tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_CH3_ri-hfx.inp +++ b/tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_CH3_ri-hfx.inp @@ -1,85 +1,86 @@ &GLOBAL - PROJECT RI_RPA_H2O_minimax PRINT_LEVEL MEDIUM + PROJECT RI_RPA_H2O_minimax RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - SORT_BASIS EXP - POTENTIAL_FILE_NAME GTH_POTENTIALS - UKS + BASIS_SET_FILE_NAME HFX_BASIS MULTIPLICITY 2 + POTENTIAL_FILE_NAME GTH_POTENTIALS + SORT_BASIS EXP + UKS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER MT &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 &LOW_SCALING MEMORY_CUT 1 - &END + &END LOW_SCALING &RI_RPA - RPA_NUM_QUAD_POINTS 6 + RPA_NUM_QUAD_POINTS 6 &HF FRACTION 1.0000000 + &RI + &END RI &SCREENING EPS_SCHWARZ 1.0E-8 SCREEN_ON_INITIAL_P FALSE &END SCREENING - &RI - &END &END HF &END RI_RPA - MEMORY 200. - NUMBER_PROC 1 - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 9.000 9.000 9.000 + ABC [angstrom] 9.000 9.000 9.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND C - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q4 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q4 &END KIND &TOPOLOGY - COORD_FILE_NAME CH3.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME CH3.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_admm.inp b/tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_admm.inp index a741ea487b..0c635697e5 100644 --- a/tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_admm.inp +++ b/tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_admm.inp @@ -1,52 +1,53 @@ &GLOBAL - PROJECT RI_RPA_H2O_admm PRINT_LEVEL MEDIUM + PROJECT RI_RPA_H2O_admm RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - BASIS_SET_FILE_NAME BASIS_ADMM + BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME GTH_POTENTIALS SORT_BASIS EXP - POTENTIAL_FILE_NAME GTH_POTENTIALS &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_PURIFICATION_METHOD NONE - &END + ADMM_PURIFICATION_METHOD NONE + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 &LOW_SCALING - &END + &END LOW_SCALING &RI_RPA - RPA_NUM_QUAD_POINTS 6 ADMM + RPA_NUM_QUAD_POINTS 6 &HF FRACTION 1.0000000 &SCREENING @@ -55,33 +56,33 @@ &END SCREENING &END HF &END RI_RPA - MEMORY 200. - NUMBER_PROC 1 - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 8.000 8.000 8.000 + ABC [angstrom] 8.000 8.000 8.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH BASIS_SET AUX_FIT FIT3 - POTENTIAL GTH-PBE-q1 + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH BASIS_SET AUX_FIT FIT3 - POTENTIAL GTH-PBE-q6 + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_check_filtering.inp b/tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_check_filtering.inp index 59ea2d1556..5160f051f6 100644 --- a/tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_check_filtering.inp +++ b/tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_check_filtering.inp @@ -1,49 +1,50 @@ &GLOBAL - PROJECT RI_RPA_H2O_minimax PRINT_LEVEL MEDIUM + PROJECT RI_RPA_H2O_minimax RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS SORT_BASIS EXP - POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 &LOW_SCALING - EPS_FILTER 1.0E-4 + EPS_FILTER 1.0E-4 EPS_FILTER_FACTOR 0.1 - &END + &END LOW_SCALING &RI_RPA - RPA_NUM_QUAD_POINTS 6 + RPA_NUM_QUAD_POINTS 6 &HF FRACTION 1.0000000 &SCREENING @@ -52,31 +53,31 @@ &END SCREENING &END HF &END RI_RPA - MEMORY 200. - NUMBER_PROC 1 - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 8.000 8.000 8.000 + ABC [angstrom] 8.000 8.000 8.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_ri-hfx.inp b/tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_ri-hfx.inp index 4048049de0..c73759e343 100644 --- a/tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_ri-hfx.inp +++ b/tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_ri-hfx.inp @@ -1,82 +1,83 @@ &GLOBAL - PROJECT RI_RPA_H2O_minimax PRINT_LEVEL MEDIUM + PROJECT RI_RPA_H2O_minimax RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS SORT_BASIS EXP - POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 &LOW_SCALING - &END + &END LOW_SCALING &RI_RPA - RPA_NUM_QUAD_POINTS 6 + RPA_NUM_QUAD_POINTS 6 &HF FRACTION 1.0000000 + &RI + &END RI &SCREENING EPS_SCHWARZ 1.0E-8 SCREEN_ON_INITIAL_P FALSE &END SCREENING - &RI - &END RI &END HF &END RI_RPA - MEMORY 200. - NUMBER_PROC 1 - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 8.000 8.000 8.000 + ABC [angstrom] 8.000 8.000 8.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_standard.inp b/tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_standard.inp index cec528245a..d431eec3fd 100644 --- a/tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_standard.inp +++ b/tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_standard.inp @@ -1,47 +1,48 @@ &GLOBAL - PROJECT RI_RPA_H2O_minimax PRINT_LEVEL MEDIUM + PROJECT RI_RPA_H2O_minimax RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS SORT_BASIS EXP - POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 &LOW_SCALING - &END + &END LOW_SCALING &RI_RPA - RPA_NUM_QUAD_POINTS 6 + RPA_NUM_QUAD_POINTS 6 &HF FRACTION 1.0000000 &SCREENING @@ -50,31 +51,31 @@ &END SCREENING &END HF &END RI_RPA - MEMORY 200. - NUMBER_PROC 1 - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 8.000 8.000 8.000 + ABC [angstrom] 8.000 8.000 8.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_standard_svd.inp b/tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_standard_svd.inp index 4441a6f992..9980807e3d 100644 --- a/tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_standard_svd.inp +++ b/tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_standard_svd.inp @@ -1,51 +1,55 @@ &GLOBAL - PROJECT RI_RPA_H2O_minimax PRINT_LEVEL MEDIUM + PROJECT RI_RPA_H2O_minimax RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS SORT_BASIS EXP - POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS ERI_METHOD OS &END INTEGRALS &LOW_SCALING MEMORY_CUT 1 - &END + &END LOW_SCALING + &RI + DO_SVD + &END RI &RI_RPA - RPA_NUM_QUAD_POINTS 6 + RPA_NUM_QUAD_POINTS 6 &HF FRACTION 1.0000000 &SCREENING @@ -54,34 +58,31 @@ &END SCREENING &END HF &END RI_RPA - MEMORY 200. - NUMBER_PROC 1 - &RI - DO_SVD - &END RI - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 8.000 8.000 8.000 + ABC [angstrom] 8.000 8.000 8.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-rpa-cubic-scaling/RPA_kpoints_H2O.inp b/tests/QS/regtest-rpa-cubic-scaling/RPA_kpoints_H2O.inp index 679f4178e8..890ed5c5f2 100644 --- a/tests/QS/regtest-rpa-cubic-scaling/RPA_kpoints_H2O.inp +++ b/tests/QS/regtest-rpa-cubic-scaling/RPA_kpoints_H2O.inp @@ -1,89 +1,90 @@ &GLOBAL - PROJECT RPA_H2O_kpoints PRINT_LEVEL MEDIUM + PROJECT RPA_H2O_kpoints RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS SORT_BASIS EXP - POTENTIAL_FILE_NAME GTH_POTENTIALS + &KPOINTS + EPS_GEO 1.e-8 + FULL_GRID ON + PARALLEL_GROUP_SIZE 0 + SCHEME MONKHORST-PACK 1 1 4 + SYMMETRY ON + VERBOSE F + &END KPOINTS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-15 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC + ADDED_MOS 10000000 EPS_SCF 1.0E-5 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END - ADDED_MOS 10000000 + &END RESTART + &END PRINT &END SCF - &KPOINTS - SCHEME MONKHORST-PACK 1 1 4 - SYMMETRY ON - EPS_GEO 1.e-8 - FULL_GRID ON - VERBOSE F - PARALLEL_GROUP_SIZE 0 - &END KPOINTS &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS SIZE_LATTICE_SUM 3 &END INTEGRALS - MEMORY 200. - NUMBER_PROC 1 &LOW_SCALING - MEMORY_CUT 1 + DO_EXTRAPOLATE_KPOINTS FALSE !MEMORY_INFO DO_KPOINTS - DO_EXTRAPOLATE_KPOINTS FALSE + MEMORY_CUT 1 &END LOW_SCALING &RI_RPA - RPA_NUM_QUAD_POINTS 6 + RPA_NUM_QUAD_POINTS 6 &END RI_RPA - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL ! warning: cell very small - ABC [angstrom] 5.000 5.000 10.000 - MULTIPLE_UNIT_CELL 1 1 1 + ABC [angstrom] 5.000 5.000 10.000 + MULTIPLE_UNIT_CELL 1 1 1 PERIODIC Z &END CELL - &KIND H - BASIS_SET ORB DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET ORB DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 - &END KIND - &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 - &END TOPOLOGY &COORD H 0.0 -0.5 -5.5 O 0.5 0.0 5.5 H 0.0 0.5 -5.5 &END COORD + &KIND H + BASIS_SET ORB DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET ORB DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-rpa-cubic-scaling/RPA_kpoints_H2O_batched.inp b/tests/QS/regtest-rpa-cubic-scaling/RPA_kpoints_H2O_batched.inp index ef97b6bb52..ec240889f0 100644 --- a/tests/QS/regtest-rpa-cubic-scaling/RPA_kpoints_H2O_batched.inp +++ b/tests/QS/regtest-rpa-cubic-scaling/RPA_kpoints_H2O_batched.inp @@ -1,89 +1,90 @@ &GLOBAL - PROJECT RPA_H2O_kpoints PRINT_LEVEL MEDIUM + PROJECT RPA_H2O_kpoints RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS SORT_BASIS EXP - POTENTIAL_FILE_NAME GTH_POTENTIALS + &KPOINTS + EPS_GEO 1.e-8 + FULL_GRID ON + PARALLEL_GROUP_SIZE 0 + SCHEME MONKHORST-PACK 1 1 4 + SYMMETRY ON + VERBOSE F + &END KPOINTS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-15 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC + ADDED_MOS 10000000 EPS_SCF 1.0E-5 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END - ADDED_MOS 10000000 + &END RESTART + &END PRINT &END SCF - &KPOINTS - SCHEME MONKHORST-PACK 1 1 4 - SYMMETRY ON - EPS_GEO 1.e-8 - FULL_GRID ON - VERBOSE F - PARALLEL_GROUP_SIZE 0 - &END KPOINTS &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS SIZE_LATTICE_SUM 3 &END INTEGRALS - MEMORY 200. - NUMBER_PROC 1 &LOW_SCALING + DO_EXTRAPOLATE_KPOINTS FALSE !MEMORY_INFO DO_KPOINTS - DO_EXTRAPOLATE_KPOINTS FALSE MEMORY_CUT 2 &END LOW_SCALING &RI_RPA - RPA_NUM_QUAD_POINTS 6 + RPA_NUM_QUAD_POINTS 6 &END RI_RPA - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL ! cell very small in x and y direction - ABC [angstrom] 5.000 5.000 10.000 - MULTIPLE_UNIT_CELL 1 1 1 + ABC [angstrom] 5.000 5.000 10.000 + MULTIPLE_UNIT_CELL 1 1 1 PERIODIC Z &END CELL - &KIND H - BASIS_SET ORB DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET ORB DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 - &END KIND - &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 - &END TOPOLOGY &COORD H 0.0 -0.5 -5.5 O 0.5 0.0 5.5 H 0.0 0.5 -5.5 &END COORD + &KIND H + BASIS_SET ORB DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET ORB DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-rpa-lr/H2O-ri-rpa-lr-mme.inp b/tests/QS/regtest-rpa-lr/H2O-ri-rpa-lr-mme.inp index a89e6dc0fe..23c158f6a7 100644 --- a/tests/QS/regtest-rpa-lr/H2O-ri-rpa-lr-mme.inp +++ b/tests/QS/regtest-rpa-lr/H2O-ri-rpa-lr-mme.inp @@ -1,41 +1,40 @@ &GLOBAL - PROJECT H2O-ri-rpa-lr-mme PRINT_LEVEL MEDIUM + PROJECT H2O-ri-rpa-lr-mme RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 100 - REL_CUTOFF 30 + CUTOFF 100 + REL_CUTOFF 30 &END MGRID &POISSON PERIODIC XYZ POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 &SCREENING @@ -44,20 +43,25 @@ &END SCREENING &END HF &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS ERI_METHOD MME + &INTERACTION_POTENTIAL + OMEGA 0.5 + POTENTIAL_TYPE LONGRANGE + &END INTERACTION_POTENTIAL &WFC_GPW - CUTOFF 100 + CUTOFF 100 REL_CUTOFF 20 &END WFC_GPW - &INTERACTION_POTENTIAL - POTENTIAL_TYPE LONGRANGE - OMEGA 0.5 - &END INTERACTION_POTENTIAL &END INTEGRALS + &RI + DO_SVD + &END RI &RI_RPA - RPA_NUM_QUAD_POINTS 15 MINIMAX + RPA_NUM_QUAD_POINTS 15 &HF FRACTION 1.0000000 &SCREENING @@ -66,34 +70,31 @@ &END SCREENING &END HF &END RI_RPA - MEMORY 200. - NUMBER_PROC 1 - &RI - DO_SVD - &END RI - &END + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 8.000 8.000 8.000 + ABC [angstrom] 8.000 8.000 8.000 PERIODIC XYZ &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-rpa-lr/H2O-ri-rpa-lr.inp b/tests/QS/regtest-rpa-lr/H2O-ri-rpa-lr.inp index e37e97f0ef..e6693ec234 100644 --- a/tests/QS/regtest-rpa-lr/H2O-ri-rpa-lr.inp +++ b/tests/QS/regtest-rpa-lr/H2O-ri-rpa-lr.inp @@ -1,41 +1,40 @@ &GLOBAL - PROJECT H2O-ri-rpa-lr PRINT_LEVEL MEDIUM + PROJECT H2O-ri-rpa-lr RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 100 - REL_CUTOFF 30 + CUTOFF 100 + REL_CUTOFF 30 &END MGRID &POISSON PERIODIC XYZ POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 &SCREENING @@ -44,21 +43,26 @@ &END SCREENING &END HF &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS &INTERACTION_POTENTIAL - POTENTIAL_TYPE LONGRANGE OMEGA 0.5 + POTENTIAL_TYPE LONGRANGE &END INTERACTION_POTENTIAL &WFC_GPW - CUTOFF 100 - REL_CUTOFF 20 - EPS_GRID 1.0E-6 + CUTOFF 100 EPS_FILTER 1.0E-6 + EPS_GRID 1.0E-6 + REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS + &RI + DO_SVD + &END RI &RI_RPA - RPA_NUM_QUAD_POINTS 8 MINIMAX + RPA_NUM_QUAD_POINTS 8 &HF FRACTION 1.0000000 &SCREENING @@ -67,34 +71,31 @@ &END SCREENING &END HF &END RI_RPA - MEMORY 200. - NUMBER_PROC 1 - &RI - DO_SVD - &END RI - &END + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 6.000 6.000 6.000 + ABC [angstrom] 6.000 6.000 6.000 PERIODIC XYZ &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-rpa-lr/H2O-rpa-axk-lr.inp b/tests/QS/regtest-rpa-lr/H2O-rpa-axk-lr.inp index f86d6b47f8..e662ed2868 100644 --- a/tests/QS/regtest-rpa-lr/H2O-rpa-axk-lr.inp +++ b/tests/QS/regtest-rpa-lr/H2O-rpa-axk-lr.inp @@ -1,56 +1,60 @@ &GLOBAL - PROJECT H2O-rpa-axk-lr PRINT_LEVEL MEDIUM + PROJECT H2O-rpa-axk-lr RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME GTH_POTENTIALS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS ERI_METHOD GPW &INTERACTION_POTENTIAL - POTENTIAL_TYPE LONGRANGE OMEGA 0.5 + POTENTIAL_TYPE LONGRANGE &END INTERACTION_POTENTIAL &WFC_GPW - CUTOFF 100 + CUTOFF 100 REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS + &RI + DO_SVD + &END RI &RI_RPA - RPA_NUM_QUAD_POINTS 5 RI_AXK .TRUE. + RPA_NUM_QUAD_POINTS 5 &HF FRACTION 1.0000000 &SCREENING @@ -59,34 +63,31 @@ &END SCREENING &END HF &END RI_RPA - MEMORY 200. - NUMBER_PROC 1 - &RI - DO_SVD - &END RI - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-rpa-lr/H2O-rpa-cubic-lr-mme.inp b/tests/QS/regtest-rpa-lr/H2O-rpa-cubic-lr-mme.inp index ea0f73d966..e6a4c49a01 100644 --- a/tests/QS/regtest-rpa-lr/H2O-rpa-cubic-lr-mme.inp +++ b/tests/QS/regtest-rpa-lr/H2O-rpa-cubic-lr-mme.inp @@ -1,56 +1,63 @@ &GLOBAL - PROJECT H2O-rpa-cubic-lr PRINT_LEVEL MEDIUM + PROJECT H2O-rpa-cubic-lr RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS SORT_BASIS EXP - POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC XYZ POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS - &INTERACTION_POTENTIAL - POTENTIAL_TYPE LONGRANGE - OMEGA 0.5 - &END INTERACTION_POTENTIAL ERI_METHOD MME + &INTERACTION_POTENTIAL + OMEGA 0.5 + POTENTIAL_TYPE LONGRANGE + &END INTERACTION_POTENTIAL &END INTEGRALS &LOW_SCALING MEMORY_CUT 1 - &END + &END LOW_SCALING + &RI + DO_SVD + &RI_METRIC + POTENTIAL_TYPE IDENTITY + &END RI_METRIC + &END RI &RI_RPA - RPA_NUM_QUAD_POINTS 6 MINIMAX + RPA_NUM_QUAD_POINTS 6 &HF FRACTION 1.0000000 &SCREENING @@ -59,37 +66,31 @@ &END SCREENING &END HF &END RI_RPA - MEMORY 200. - NUMBER_PROC 1 - &RI - DO_SVD - &RI_METRIC - POTENTIAL_TYPE IDENTITY - &END - &END RI - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 8.000 8.000 8.000 + ABC [angstrom] 8.000 8.000 8.000 PERIODIC XYZ &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-rpa-lr/H2O-rpa-cubic-lr.inp b/tests/QS/regtest-rpa-lr/H2O-rpa-cubic-lr.inp index f7409da76d..f08917bdcb 100644 --- a/tests/QS/regtest-rpa-lr/H2O-rpa-cubic-lr.inp +++ b/tests/QS/regtest-rpa-lr/H2O-rpa-cubic-lr.inp @@ -1,60 +1,67 @@ &GLOBAL - PROJECT H2O-rpa-cubic-lr PRINT_LEVEL MEDIUM + PROJECT H2O-rpa-cubic-lr RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS SORT_BASIS EXP - POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC XYZ POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS ATOMIC &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS ERI_METHOD OS &INTERACTION_POTENTIAL - POTENTIAL_TYPE LONGRANGE OMEGA 0.5 + POTENTIAL_TYPE LONGRANGE &END INTERACTION_POTENTIAL &WFC_GPW - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS &LOW_SCALING MEMORY_CUT 1 - &END + &END LOW_SCALING + &RI + DO_SVD + &RI_METRIC + POTENTIAL_TYPE IDENTITY + &END RI_METRIC + &END RI &RI_RPA - RPA_NUM_QUAD_POINTS 6 MINIMAX + RPA_NUM_QUAD_POINTS 6 &HF FRACTION 1.0000000 &SCREENING @@ -63,37 +70,31 @@ &END SCREENING &END HF &END RI_RPA - MEMORY 200. - NUMBER_PROC 1 - &RI - DO_SVD - &RI_METRIC - POTENTIAL_TYPE IDENTITY - &END - &END RI - &END + &END WF_CORRELATION + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 8.000 8.000 8.000 + ABC [angstrom] 8.000 8.000 8.000 PERIODIC XYZ &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-rs-dhft/CH3-rsLDAlrMP2.inp b/tests/QS/regtest-rs-dhft/CH3-rsLDAlrMP2.inp index 138db21283..802acd0f13 100644 --- a/tests/QS/regtest-rs-dhft/CH3-rsLDAlrMP2.inp +++ b/tests/QS/regtest-rs-dhft/CH3-rsLDAlrMP2.inp @@ -1,54 +1,44 @@ @SET MY_OMEGA 0.5 &GLOBAL - PROJECT CH3-rsLDAlrMP2.inp PRINT_LEVEL MEDIUM + PROJECT CH3-rsLDAlrMP2.inp RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + MULTIPLICITY 2 + POTENTIAL_FILE_NAME POTENTIAL + UKS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-5 MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL - # LDA_X_ERF is the short-range part of the functional - &LDA_X_ERF - _OMEGA ${MY_OMEGA} - SCALE 1.0 - &END - &LDA_C_PMGB06 - SCALE -1.0 - _OMEGA ${MY_OMEGA} - &END - &LDA_C_PW - &END - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 &INTERACTION_POTENTIAL - POTENTIAL_TYPE LONGRANGE OMEGA ${MY_OMEGA} + POTENTIAL_TYPE LONGRANGE &END INTERACTION_POTENTIAL &SCREENING EPS_SCHWARZ 1.0E-6 @@ -56,48 +46,59 @@ &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - &END + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS + &INTERACTION_POTENTIAL + OMEGA ${MY_OMEGA} + POTENTIAL_TYPE LONGRANGE + &END INTERACTION_POTENTIAL &WFC_GPW - CUTOFF 50 + CUTOFF 50 REL_CUTOFF 10 &END WFC_GPW - &INTERACTION_POTENTIAL - POTENTIAL_TYPE LONGRANGE - OMEGA ${MY_OMEGA} - &END INTERACTION_POTENTIAL &END INTEGRALS - MEMORY 200. - NUMBER_PROC 1 &RI DO_SVD &END RI - &END + &RI_MP2 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL + &LDA_C_PMGB06 + SCALE -1.0 + _OMEGA ${MY_OMEGA} + &END LDA_C_PMGB06 + &LDA_C_PW + &END LDA_C_PW + # LDA_X_ERF is the short-range part of the functional + &LDA_X_ERF + _OMEGA ${MY_OMEGA} + SCALE 1.0 + &END LDA_X_ERF + &END XC_FUNCTIONAL &END XC - UKS - MULTIPLICITY 2 &END DFT &SUBSYS &CELL - ABC [angstrom] 6.000 6.000 6.000 + ABC [angstrom] 6.000 6.000 6.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND C - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q4 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q4 &END KIND &TOPOLOGY - COORD_FILE_NAME CH3.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME CH3.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-rs-dhft/H2O-B2P3LYP.inp b/tests/QS/regtest-rs-dhft/H2O-B2P3LYP.inp index 2eea9e359b..d82e8a79b1 100644 --- a/tests/QS/regtest-rs-dhft/H2O-B2P3LYP.inp +++ b/tests/QS/regtest-rs-dhft/H2O-B2P3LYP.inp @@ -1,98 +1,99 @@ @SET MY_OMEGA 0.5 &GLOBAL - PROJECT H2O-srLDAlrMP2 PRINT_LEVEL MEDIUM + PROJECT H2O-srLDAlrMP2 RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC XYZ POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS RESTART EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS RESTART ! ADDED_MOS 15000 15000 &END SCF &XC - &XC_FUNCTIONAL - &GGA_X_B88 - SCALE 0.47 - &END - &GGA_C_LYP - SCALE 0.73 - &END - &END XC_FUNCTIONAL &HF FRACTION 0.53 &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 1.99 - &END + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - &END + MEMORY 200. + NUMBER_PROC 1 + SCALE_S 0.27 + SCALE_T 0.27 &INTEGRALS &INTERACTION_POTENTIAL - POTENTIAL_TYPE MIX_CL OMEGA 0.2 + POTENTIAL_TYPE MIX_CL SCALE_COULOMB 1.0 SCALE_LONGRANGE 1.5 &END INTERACTION_POTENTIAL &WFC_GPW - CUTOFF 50 + CUTOFF 50 REL_CUTOFF 10 &END WFC_GPW &END INTEGRALS - MEMORY 200. - NUMBER_PROC 1 - SCALE_S 0.27 - SCALE_T 0.27 - &END + &RI_MP2 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL + &GGA_C_LYP + SCALE 0.73 + &END GGA_C_LYP + &GGA_X_B88 + SCALE 0.47 + &END GGA_X_B88 + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 5.000 5.000 5.000 + ABC [angstrom] 5.000 5.000 5.000 PERIODIC XYZ &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-rs-dhft/H2O-rsLDAlrMP2.inp b/tests/QS/regtest-rs-dhft/H2O-rsLDAlrMP2.inp index 06d49e576b..099d9c1466 100644 --- a/tests/QS/regtest-rs-dhft/H2O-rsLDAlrMP2.inp +++ b/tests/QS/regtest-rs-dhft/H2O-rsLDAlrMP2.inp @@ -1,55 +1,43 @@ @SET MY_OMEGA 0.5 &GLOBAL - PROJECT H2O-srLDAlrMP2 PRINT_LEVEL MEDIUM + PROJECT H2O-srLDAlrMP2 RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC XYZ POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS RESTART EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS RESTART ! ADDED_MOS 15000 15000 &END SCF &XC - &XC_FUNCTIONAL - # LDA_X_ERF is the short-range part of the functional - &LDA_X_ERF - _OMEGA ${MY_OMEGA} - SCALE 1.0 - &END - &LDA_C_PMGB06 - SCALE -1.0 - _OMEGA ${MY_OMEGA} - &END - &LDA_C_PW - &END - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 &INTERACTION_POTENTIAL - POTENTIAL_TYPE LONGRANGE OMEGA ${MY_OMEGA} + POTENTIAL_TYPE LONGRANGE &END INTERACTION_POTENTIAL &SCREENING EPS_SCHWARZ 1.0E-8 @@ -57,46 +45,59 @@ &END SCREENING &END HF &WF_CORRELATION - &RI_MP2 - &END + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS &INTERACTION_POTENTIAL - POTENTIAL_TYPE LONGRANGE OMEGA ${MY_OMEGA} + POTENTIAL_TYPE LONGRANGE &END INTERACTION_POTENTIAL &WFC_GPW - CUTOFF 50 + CUTOFF 50 REL_CUTOFF 10 &END WFC_GPW &END INTEGRALS - MEMORY 200. - NUMBER_PROC 1 &RI DO_SVD &END RI - &END + &RI_MP2 + &END RI_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL + &LDA_C_PMGB06 + SCALE -1.0 + _OMEGA ${MY_OMEGA} + &END LDA_C_PMGB06 + &LDA_C_PW + &END LDA_C_PW + # LDA_X_ERF is the short-range part of the functional + &LDA_X_ERF + _OMEGA ${MY_OMEGA} + SCALE 1.0 + &END LDA_X_ERF + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 8.000 8.000 8.000 + ABC [angstrom] 8.000 8.000 8.000 PERIODIC XYZ &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-rtp-1/H2-emd.inp b/tests/QS/regtest-rtp-1/H2-emd.inp index 6462f3968e..32962d8d78 100644 --- a/tests/QS/regtest-rtp-1/H2-emd.inp +++ b/tests/QS/regtest-rtp-1/H2-emd.inp @@ -1,20 +1,29 @@ +&GLOBAL + ! RUN_TYPE ENERGY + PRINT_LEVEL LOW + PROJECT H2-emd + RUN_TYPE EHRENFEST_DYN +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP [au_t] 0.25 + &END MD + &PRINT + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION + &FORCE_EVAL METHOD QUICKSTEP &DFT - &REAL_TIME_PROPAGATION - MAX_ITER 5 - MAT_EXP TAYLOR - EPS_ITER 1.0E-9 - INITIAL_WFN SCF_WFN - &PRINT - &CURRENT - &EACH - MD 1 - &END EACH - STRIDE 3 3 3 - &END CURRENT - &END PRINT - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &MGRID @@ -23,16 +32,30 @@ &QS EPS_DEFAULT 1.0E-10 &END QS + &REAL_TIME_PROPAGATION + EPS_ITER 1.0E-9 + INITIAL_WFN SCF_WFN + MAT_EXP TAYLOR + MAX_ITER 5 + &PRINT + &CURRENT + STRIDE 3 3 3 + &EACH + MD 1 + &END EACH + &END CURRENT + &END PRINT + &END REAL_TIME_PROPAGATION &SCF + EPS_SCF 1.0E-3 MAX_SCF 60 - EPS_SCF 1.0E-3 SCF_GUESS ATOMIC - &OUTER_SCF - EPS_SCF 1.0E-3 - &END &OT ON ROTATION &END OT + &OUTER_SCF + EPS_SCF 1.0E-3 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE @@ -44,17 +67,17 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - H 6.000000 4.5000000 6.000000 - H 6.000000 1.5000000 6.000000 + H 6.000000 4.5000000 6.000000 + H 6.000000 1.5000000 6.000000 &END COORD &KIND H BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND HX + BASIS_SET DZVP-GTH-PBE ELEMENT H GHOST T - BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND O @@ -63,24 +86,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2-emd - RUN_TYPE EHRENFEST_DYN -! RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP [au_t] 0.25 - TEMPERATURE 300.0 - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/QS/regtest-rtp-1/H2-rtp.inp b/tests/QS/regtest-rtp-1/H2-rtp.inp index 207a8745f4..c217de7f67 100644 --- a/tests/QS/regtest-rtp-1/H2-rtp.inp +++ b/tests/QS/regtest-rtp-1/H2-rtp.inp @@ -1,12 +1,29 @@ +&GLOBAL + ! RUN_TYPE ENERGY + PRINT_LEVEL LOW + PROJECT H2-rtp + RUN_TYPE RT_PROPAGATION +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP [au_t] 0.25 + &END MD + &PRINT + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION + &FORCE_EVAL METHOD QUICKSTEP &DFT - &REAL_TIME_PROPAGATION - MAX_ITER 5 - MAT_EXP TAYLOR - EPS_ITER 1.0E-9 - INITIAL_WFN SCF_WFN - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &MGRID @@ -15,16 +32,22 @@ &QS EPS_DEFAULT 1.0E-10 &END QS + &REAL_TIME_PROPAGATION + EPS_ITER 1.0E-9 + INITIAL_WFN SCF_WFN + MAT_EXP TAYLOR + MAX_ITER 5 + &END REAL_TIME_PROPAGATION &SCF + EPS_SCF 1.0E-3 MAX_SCF 60 - EPS_SCF 1.0E-3 SCF_GUESS ATOMIC - &OUTER_SCF - EPS_SCF 1.0E-3 - &END &OT ON ROTATION &END OT + &OUTER_SCF + EPS_SCF 1.0E-3 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE @@ -36,17 +59,17 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - H 6.000000 4.5000000 6.000000 - H 6.000000 1.5000000 6.000000 + H 6.000000 4.5000000 6.000000 + H 6.000000 1.5000000 6.000000 &END COORD &KIND H BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND HX + BASIS_SET DZVP-GTH-PBE ELEMENT H GHOST T - BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND O @@ -55,24 +78,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2-rtp - RUN_TYPE RT_PROPAGATION -! RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP [au_t] 0.25 - TEMPERATURE 300.0 - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/QS/regtest-rtp-1/H2plus-emd-1.inp b/tests/QS/regtest-rtp-1/H2plus-emd-1.inp index bea436126c..3b1bb5abd3 100644 --- a/tests/QS/regtest-rtp-1/H2plus-emd-1.inp +++ b/tests/QS/regtest-rtp-1/H2plus-emd-1.inp @@ -1,35 +1,57 @@ -#CPQA DEPENDS H2plus-rtp.inp +&GLOBAL + ! RUN_TYPE ENERGY + PRINT_LEVEL LOW + PROJECT H2plus_emd_rest + RUN_TYPE EHRENFEST_DYN +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP [au_t] 0.25 + &END MD + &PRINT + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION + +#CPQA DEPENDS H2plus-rtp.inp &FORCE_EVAL METHOD QUICKSTEP &DFT - LSD - CHARGE +1 - RESTART_FILE_NAME TEST-RESTART.wfn - &REAL_TIME_PROPAGATION - MAX_ITER 5 - MAT_EXP TAYLOR - EPS_ITER 1.0E-9 - INITIAL_WFN RESTART_WFN - &END BASIS_SET_FILE_NAME BASIS_SET + CHARGE +1 + LSD POTENTIAL_FILE_NAME POTENTIAL + RESTART_FILE_NAME TEST-RESTART.wfn &MGRID CUTOFF 100 &END MGRID &QS EPS_DEFAULT 1.0E-10 &END QS + &REAL_TIME_PROPAGATION + EPS_ITER 1.0E-9 + INITIAL_WFN RESTART_WFN + MAT_EXP TAYLOR + MAX_ITER 5 + &END REAL_TIME_PROPAGATION &SCF + EPS_SCF 1.0E-3 MAX_SCF 60 - EPS_SCF 1.0E-3 SCF_GUESS ATOMIC - &OUTER_SCF - EPS_SCF 1.0E-3 - &END &OT ON ROTATION &END OT + &OUTER_SCF + EPS_SCF 1.0E-3 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE @@ -41,17 +63,17 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - H 6.000000 4.5000000 6.000000 - H 6.000000 1.5000000 6.000000 + H 6.000000 4.5000000 6.000000 + H 6.000000 1.5000000 6.000000 &END COORD &KIND H BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND HX + BASIS_SET DZVP-GTH-PBE ELEMENT H GHOST T - BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND O @@ -60,24 +82,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2plus_emd_rest - RUN_TYPE EHRENFEST_DYN -! RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP [au_t] 0.25 - TEMPERATURE 300.0 - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/QS/regtest-rtp-1/H2plus-emd.inp b/tests/QS/regtest-rtp-1/H2plus-emd.inp index 0e6819d44a..e6706d8684 100644 --- a/tests/QS/regtest-rtp-1/H2plus-emd.inp +++ b/tests/QS/regtest-rtp-1/H2plus-emd.inp @@ -1,15 +1,32 @@ +&GLOBAL + ! RUN_TYPE ENERGY + PRINT_LEVEL LOW + PROJECT H2plus-emd + RUN_TYPE EHRENFEST_DYN +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP [au_t] 0.25 + &END MD + &PRINT + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION + &FORCE_EVAL METHOD QUICKSTEP &DFT - LSD - CHARGE +1 - &REAL_TIME_PROPAGATION - MAX_ITER 5 - MAT_EXP TAYLOR - EPS_ITER 1.0E-9 - INITIAL_WFN SCF_WFN - &END BASIS_SET_FILE_NAME BASIS_SET + CHARGE +1 + LSD POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 @@ -17,16 +34,22 @@ &QS EPS_DEFAULT 1.0E-10 &END QS + &REAL_TIME_PROPAGATION + EPS_ITER 1.0E-9 + INITIAL_WFN SCF_WFN + MAT_EXP TAYLOR + MAX_ITER 5 + &END REAL_TIME_PROPAGATION &SCF + EPS_SCF 1.0E-3 MAX_SCF 60 - EPS_SCF 1.0E-3 SCF_GUESS ATOMIC - &OUTER_SCF - EPS_SCF 1.0E-3 - &END &OT ON ROTATION &END OT + &OUTER_SCF + EPS_SCF 1.0E-3 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE @@ -38,17 +61,17 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - H 6.000000 4.5000000 6.000000 - H 6.000000 1.5000000 6.000000 + H 6.000000 4.5000000 6.000000 + H 6.000000 1.5000000 6.000000 &END COORD &KIND H BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND HX + BASIS_SET DZVP-GTH-PBE ELEMENT H GHOST T - BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND O @@ -57,24 +80,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2plus-emd - RUN_TYPE EHRENFEST_DYN -! RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP [au_t] 0.25 - TEMPERATURE 300.0 - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/QS/regtest-rtp-1/H2plus-rtp-1.inp b/tests/QS/regtest-rtp-1/H2plus-rtp-1.inp index 31c49589fb..3cc2abbe1f 100644 --- a/tests/QS/regtest-rtp-1/H2plus-rtp-1.inp +++ b/tests/QS/regtest-rtp-1/H2plus-rtp-1.inp @@ -1,53 +1,75 @@ -#CPQA DEPENDS H2plus-rtp.inp +&GLOBAL + ! RUN_TYPE ENERGY + PRINT_LEVEL LOW + PROJECT H2plus_rtp_rest + RUN_TYPE RT_PROPAGATION +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP [au_t] 0.25 + &END MD + &PRINT + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION + +#CPQA DEPENDS H2plus-rtp.inp &FORCE_EVAL METHOD QUICKSTEP &DFT - LSD - CHARGE +1 - RESTART_FILE_NAME TEST-RESTART.wfn - &REAL_TIME_PROPAGATION - MAX_ITER 5 - MAT_EXP TAYLOR - EPS_ITER 1.0E-9 - INITIAL_WFN RESTART_WFN - &END BASIS_SET_FILE_NAME BASIS_SET + CHARGE +1 + LSD POTENTIAL_FILE_NAME POTENTIAL + RESTART_FILE_NAME TEST-RESTART.wfn &MGRID CUTOFF 100 &END MGRID - &PRINT - &E_DENSITY_CUBE - &EACH - MD 2 - &END - &END -! &AO_MATRICES ON -! DERIVATIVES -! &END - &MOMENTS - PERIODIC F - FILENAME DIPOLE_PBE - &END - &END &POISSON - POISSON MT - PERIODIC NONE - &END + PERIODIC NONE + POISSON MT + &END POISSON + &PRINT + &E_DENSITY_CUBE + &EACH + MD 2 + &END EACH + &END E_DENSITY_CUBE + ! &AO_MATRICES ON + ! DERIVATIVES + ! &END + &MOMENTS + FILENAME DIPOLE_PBE + PERIODIC F + &END MOMENTS + &END PRINT &QS EPS_DEFAULT 1.0E-10 &END QS + &REAL_TIME_PROPAGATION + EPS_ITER 1.0E-9 + INITIAL_WFN RESTART_WFN + MAT_EXP TAYLOR + MAX_ITER 5 + &END REAL_TIME_PROPAGATION &SCF + EPS_SCF 1.0E-3 MAX_SCF 60 - EPS_SCF 1.0E-3 SCF_GUESS ATOMIC - &OUTER_SCF - EPS_SCF 1.0E-3 - &END &OT ON ROTATION &END OT + &OUTER_SCF + EPS_SCF 1.0E-3 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE @@ -56,21 +78,21 @@ &END DFT &SUBSYS &CELL - PERIODIC NONE ABC 6.0 6.0 6.0 + PERIODIC NONE &END CELL &COORD - H 6.000000 4.5000000 6.000000 - H 6.000000 1.5000000 6.000000 + H 6.000000 4.5000000 6.000000 + H 6.000000 1.5000000 6.000000 &END COORD &KIND H BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND HX + BASIS_SET DZVP-GTH-PBE ELEMENT H GHOST T - BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND O @@ -79,24 +101,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2plus_rtp_rest - RUN_TYPE RT_PROPAGATION -! RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP [au_t] 0.25 - TEMPERATURE 300.0 - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/QS/regtest-rtp-1/H2plus-rtp.inp b/tests/QS/regtest-rtp-1/H2plus-rtp.inp index 9f88798b3d..cc3399d0bf 100644 --- a/tests/QS/regtest-rtp-1/H2plus-rtp.inp +++ b/tests/QS/regtest-rtp-1/H2plus-rtp.inp @@ -1,51 +1,73 @@ +&GLOBAL + ! RUN_TYPE ENERGY + PRINT_LEVEL LOW + PROJECT TEST + RUN_TYPE RT_PROPAGATION +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP [au_t] 0.25 + &END MD + &PRINT + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION &FORCE_EVAL METHOD QUICKSTEP &DFT - LSD - CHARGE +1 - &REAL_TIME_PROPAGATION - MAX_ITER 5 - MAT_EXP TAYLOR - EPS_ITER 1.0E-9 - INITIAL_WFN SCF_WFN - &END BASIS_SET_FILE_NAME BASIS_SET + CHARGE +1 + LSD POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID - &PRINT - &E_DENSITY_CUBE - &EACH - MD 2 - &END - &END -! &AO_MATRICES ON -! DERIVATIVES -! &END - &MOMENTS - PERIODIC F - FILENAME DIPOLE_PBE - &END - &END &POISSON - POISSON MT - PERIODIC NONE - &END + PERIODIC NONE + POISSON MT + &END POISSON + &PRINT + &E_DENSITY_CUBE + &EACH + MD 2 + &END EACH + &END E_DENSITY_CUBE + ! &AO_MATRICES ON + ! DERIVATIVES + ! &END + &MOMENTS + FILENAME DIPOLE_PBE + PERIODIC F + &END MOMENTS + &END PRINT &QS EPS_DEFAULT 1.0E-10 &END QS + &REAL_TIME_PROPAGATION + EPS_ITER 1.0E-9 + INITIAL_WFN SCF_WFN + MAT_EXP TAYLOR + MAX_ITER 5 + &END REAL_TIME_PROPAGATION &SCF + EPS_SCF 1.0E-3 MAX_SCF 60 - EPS_SCF 1.0E-3 SCF_GUESS ATOMIC - &OUTER_SCF - EPS_SCF 1.0E-3 - &END &OT ON ROTATION &END OT + &OUTER_SCF + EPS_SCF 1.0E-3 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE @@ -54,21 +76,21 @@ &END DFT &SUBSYS &CELL - PERIODIC NONE ABC 6.0 6.0 6.0 + PERIODIC NONE &END CELL &COORD - H 6.000000 4.5000000 6.000000 - H 6.000000 1.5000000 6.000000 + H 6.000000 4.5000000 6.000000 + H 6.000000 1.5000000 6.000000 &END COORD &KIND H BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND HX + BASIS_SET DZVP-GTH-PBE ELEMENT H GHOST T - BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND O @@ -77,24 +99,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT TEST - RUN_TYPE RT_PROPAGATION -! RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP [au_t] 0.25 - TEMPERATURE 300.0 - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/QS/regtest-rtp-2/H2-emd-efield-custom.inp b/tests/QS/regtest-rtp-2/H2-emd-efield-custom.inp index a7a72bafad..409bd4f3f6 100644 --- a/tests/QS/regtest-rtp-2/H2-emd-efield-custom.inp +++ b/tests/QS/regtest-rtp-2/H2-emd-efield-custom.inp @@ -1,38 +1,61 @@ +&GLOBAL + ! RUN_TYPE ENERGY + PRINT_LEVEL LOW + PROJECT H2-emd-efield-custom + RUN_TYPE EHRENFEST_DYN +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 6 + TEMPERATURE 300.0 + TIMESTEP [au_t] 0.25 + &END MD + &PRINT + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION + &FORCE_EVAL METHOD QUICKSTEP &DFT - &REAL_TIME_PROPAGATION - MAX_ITER 25 - MAT_EXP TAYLOR - EPS_ITER 1.0E-9 - INITIAL_WFN SCF_WFN - &END - &EFIELD - POLARISATION 0 1 0 - ENVELOP CUSTOM - &CUSTOM_ENV - EFIELD_FILE_NAME field.txt - TIMESTEP [au_t] 0.2 - &END - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL + &EFIELD + ENVELOP CUSTOM + POLARISATION 0 1 0 + &CUSTOM_ENV + EFIELD_FILE_NAME field.txt + TIMESTEP [au_t] 0.2 + &END CUSTOM_ENV + &END EFIELD &MGRID CUTOFF 100 &END MGRID &QS EPS_DEFAULT 1.0E-10 &END QS + &REAL_TIME_PROPAGATION + EPS_ITER 1.0E-9 + INITIAL_WFN SCF_WFN + MAT_EXP TAYLOR + MAX_ITER 25 + &END REAL_TIME_PROPAGATION &SCF + EPS_SCF 1.0E-3 MAX_SCF 60 - EPS_SCF 1.0E-3 SCF_GUESS ATOMIC - &OUTER_SCF - EPS_SCF 1.0E-3 - &END &OT ON ROTATION &END OT + &OUTER_SCF + EPS_SCF 1.0E-3 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE @@ -44,17 +67,17 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - H 6.000000 4.5000000 6.000000 - H 6.000000 1.5000000 6.000000 + H 6.000000 4.5000000 6.000000 + H 6.000000 1.5000000 6.000000 &END COORD &KIND H BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND HX + BASIS_SET DZVP-GTH-PBE ELEMENT H GHOST T - BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND O @@ -63,24 +86,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2-emd-efield-custom - RUN_TYPE EHRENFEST_DYN -! RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 6 - TIMESTEP [au_t] 0.25 - TEMPERATURE 300.0 - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/QS/regtest-rtp-2/H2-emd-efield-ramp.inp b/tests/QS/regtest-rtp-2/H2-emd-efield-ramp.inp index 9e6d87a451..634587bbd2 100644 --- a/tests/QS/regtest-rtp-2/H2-emd-efield-ramp.inp +++ b/tests/QS/regtest-rtp-2/H2-emd-efield-ramp.inp @@ -1,42 +1,65 @@ +&GLOBAL + ! RUN_TYPE ENERGY + PRINT_LEVEL LOW + PROJECT H2-emd-efield-ramp + RUN_TYPE EHRENFEST_DYN +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 6 + TEMPERATURE 300.0 + TIMESTEP [au_t] 0.25 + &END MD + &PRINT + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION + &FORCE_EVAL METHOD QUICKSTEP &DFT - &REAL_TIME_PROPAGATION - MAX_ITER 25 - MAT_EXP TAYLOR - EPS_ITER 1.0E-9 - INITIAL_WFN SCF_WFN - &END - &EFIELD - INTENSITY 5E14 - POLARISATION 0 1 0 - WAVELENGTH 210 - ENVELOP RAMP - &RAMP_ENV - START_STEP_IN 1 - END_STEP_IN 3 - START_STEP_OUT 4 - END_STEP_OUT 6 - &END - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL + &EFIELD + ENVELOP RAMP + INTENSITY 5E14 + POLARISATION 0 1 0 + WAVELENGTH 210 + &RAMP_ENV + END_STEP_IN 3 + END_STEP_OUT 6 + START_STEP_IN 1 + START_STEP_OUT 4 + &END RAMP_ENV + &END EFIELD &MGRID CUTOFF 100 &END MGRID &QS EPS_DEFAULT 1.0E-10 &END QS + &REAL_TIME_PROPAGATION + EPS_ITER 1.0E-9 + INITIAL_WFN SCF_WFN + MAT_EXP TAYLOR + MAX_ITER 25 + &END REAL_TIME_PROPAGATION &SCF + EPS_SCF 1.0E-3 MAX_SCF 60 - EPS_SCF 1.0E-3 SCF_GUESS ATOMIC - &OUTER_SCF - EPS_SCF 1.0E-3 - &END &OT ON ROTATION &END OT + &OUTER_SCF + EPS_SCF 1.0E-3 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE @@ -48,17 +71,17 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - H 6.000000 4.5000000 6.000000 - H 6.000000 1.5000000 6.000000 + H 6.000000 4.5000000 6.000000 + H 6.000000 1.5000000 6.000000 &END COORD &KIND H BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND HX + BASIS_SET DZVP-GTH-PBE ELEMENT H GHOST T - BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND O @@ -67,24 +90,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2-emd-efield-ramp - RUN_TYPE EHRENFEST_DYN -! RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 6 - TIMESTEP [au_t] 0.25 - TEMPERATURE 300.0 - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/QS/regtest-rtp-2/H2-emd-efield.inp b/tests/QS/regtest-rtp-2/H2-emd-efield.inp index 5afeb128b7..20422462f0 100644 --- a/tests/QS/regtest-rtp-2/H2-emd-efield.inp +++ b/tests/QS/regtest-rtp-2/H2-emd-efield.inp @@ -1,40 +1,63 @@ +&GLOBAL + ! RUN_TYPE ENERGY + PRINT_LEVEL LOW + PROJECT H2-emd-efield + RUN_TYPE EHRENFEST_DYN +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 6 + TEMPERATURE 300.0 + TIMESTEP [au_t] 0.25 + &END MD + &PRINT + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION + &FORCE_EVAL METHOD QUICKSTEP &DFT - &REAL_TIME_PROPAGATION - MAX_ITER 25 - MAT_EXP TAYLOR - EPS_ITER 1.0E-9 - INITIAL_WFN SCF_WFN - &END - &EFIELD - INTENSITY 5E14 - POLARISATION 0 1 0 - WAVELENGTH 210 - ENVELOP GAUSSIAN - &GAUSSIAN_ENV - T0 [au_t] 0.5 - SIGMA [au_t] 0.2 - &END - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL + &EFIELD + ENVELOP GAUSSIAN + INTENSITY 5E14 + POLARISATION 0 1 0 + WAVELENGTH 210 + &GAUSSIAN_ENV + SIGMA [au_t] 0.2 + T0 [au_t] 0.5 + &END GAUSSIAN_ENV + &END EFIELD &MGRID CUTOFF 100 &END MGRID &QS EPS_DEFAULT 1.0E-10 &END QS + &REAL_TIME_PROPAGATION + EPS_ITER 1.0E-9 + INITIAL_WFN SCF_WFN + MAT_EXP TAYLOR + MAX_ITER 25 + &END REAL_TIME_PROPAGATION &SCF + EPS_SCF 1.0E-3 MAX_SCF 60 - EPS_SCF 1.0E-3 SCF_GUESS ATOMIC - &OUTER_SCF - EPS_SCF 1.0E-3 - &END &OT ON ROTATION &END OT + &OUTER_SCF + EPS_SCF 1.0E-3 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE @@ -46,17 +69,17 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - H 6.000000 4.5000000 6.000000 - H 6.000000 1.5000000 6.000000 + H 6.000000 4.5000000 6.000000 + H 6.000000 1.5000000 6.000000 &END COORD &KIND H BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND HX + BASIS_SET DZVP-GTH-PBE ELEMENT H GHOST T - BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND O @@ -65,24 +88,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2-emd-efield - RUN_TYPE EHRENFEST_DYN -! RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 6 - TIMESTEP [au_t] 0.25 - TEMPERATURE 300.0 - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/QS/regtest-rtp-2/H2-emd_CN.inp b/tests/QS/regtest-rtp-2/H2-emd_CN.inp index 9353417449..ef770d3f13 100644 --- a/tests/QS/regtest-rtp-2/H2-emd_CN.inp +++ b/tests/QS/regtest-rtp-2/H2-emd_CN.inp @@ -1,14 +1,29 @@ +&GLOBAL + ! RUN_TYPE ENERGY + PRINT_LEVEL LOW + PROJECT H2-emd_CN + RUN_TYPE EHRENFEST_DYN +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP [au_t] 0.02 + &END MD + &PRINT + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION + &FORCE_EVAL METHOD QUICKSTEP &DFT - &REAL_TIME_PROPAGATION - MAX_ITER 5 - MAT_EXP TAYLOR - EPS_ITER 1.0E-9 - PROPAGATOR CN - ASPC_ORDER 3 - INITIAL_WFN SCF_WFN - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &MGRID @@ -17,16 +32,24 @@ &QS EPS_DEFAULT 1.0E-10 &END QS + &REAL_TIME_PROPAGATION + ASPC_ORDER 3 + EPS_ITER 1.0E-9 + INITIAL_WFN SCF_WFN + MAT_EXP TAYLOR + MAX_ITER 5 + PROPAGATOR CN + &END REAL_TIME_PROPAGATION &SCF + EPS_SCF 1.0E-3 MAX_SCF 60 - EPS_SCF 1.0E-3 SCF_GUESS ATOMIC - &OUTER_SCF - EPS_SCF 1.0E-3 - &END &OT ON ROTATION &END OT + &OUTER_SCF + EPS_SCF 1.0E-3 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE @@ -38,17 +61,17 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - H 6.000000 4.5000000 6.000000 - H 6.000000 1.5000000 6.000000 + H 6.000000 4.5000000 6.000000 + H 6.000000 1.5000000 6.000000 &END COORD &KIND H BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND HX + BASIS_SET DZVP-GTH-PBE ELEMENT H GHOST T - BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND O @@ -57,24 +80,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2-emd_CN - RUN_TYPE EHRENFEST_DYN -! RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP [au_t] 0.02 - TEMPERATURE 300.0 - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/QS/regtest-rtp-2/H2-emd_EM.inp b/tests/QS/regtest-rtp-2/H2-emd_EM.inp index 0022c78563..4e7981db8c 100644 --- a/tests/QS/regtest-rtp-2/H2-emd_EM.inp +++ b/tests/QS/regtest-rtp-2/H2-emd_EM.inp @@ -1,41 +1,64 @@ +&GLOBAL + ! RUN_TYPE ENERGY + PRINT_LEVEL LOW + PROJECT H2-emd_EM + RUN_TYPE EHRENFEST_DYN +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP [au_t] 0.25 + &END MD + &PRINT + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION + &FORCE_EVAL METHOD QUICKSTEP &DFT - &REAL_TIME_PROPAGATION - MAX_ITER 5 - MAT_EXP TAYLOR - PROPAGATOR EM - EXP_ACCURACY 1.0E-9 - EPS_ITER 1.0E-9 - INITIAL_WFN SCF_WFN - &END - &PRINT - &ENERGY_WINDOWS - &EACH - MD 2 - &END EACH - N_WINDOWS 10 - PRINT_CUBES - &END - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID + &PRINT + &ENERGY_WINDOWS + N_WINDOWS 10 + PRINT_CUBES + &EACH + MD 2 + &END EACH + &END ENERGY_WINDOWS + &END PRINT &QS EPS_DEFAULT 1.0E-10 &END QS + &REAL_TIME_PROPAGATION + EPS_ITER 1.0E-9 + EXP_ACCURACY 1.0E-9 + INITIAL_WFN SCF_WFN + MAT_EXP TAYLOR + MAX_ITER 5 + PROPAGATOR EM + &END REAL_TIME_PROPAGATION &SCF + EPS_SCF 1.0E-3 MAX_SCF 60 - EPS_SCF 1.0E-3 SCF_GUESS ATOMIC - &OUTER_SCF - EPS_SCF 1.0E-3 - &END &OT ON ROTATION &END OT + &OUTER_SCF + EPS_SCF 1.0E-3 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE @@ -47,17 +70,17 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - H 6.000000 4.5000000 6.000000 - H 6.000000 1.5000000 6.000000 + H 6.000000 4.5000000 6.000000 + H 6.000000 1.5000000 6.000000 &END COORD &KIND H BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND HX + BASIS_SET DZVP-GTH-PBE ELEMENT H GHOST T - BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND O @@ -66,24 +89,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2-emd_EM - RUN_TYPE EHRENFEST_DYN -! RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP [au_t] 0.25 - TEMPERATURE 300.0 - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/QS/regtest-rtp-2/H2-emd_ETRS_ARNOLDI.inp b/tests/QS/regtest-rtp-2/H2-emd_ETRS_ARNOLDI.inp index 1688151765..76245ea1db 100644 --- a/tests/QS/regtest-rtp-2/H2-emd_ETRS_ARNOLDI.inp +++ b/tests/QS/regtest-rtp-2/H2-emd_ETRS_ARNOLDI.inp @@ -1,42 +1,65 @@ +&GLOBAL + ! RUN_TYPE ENERGY + PRINT_LEVEL LOW + PROJECT H2-emd_ETRS_ARNOLDI + RUN_TYPE EHRENFEST_DYN +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 5 + TEMPERATURE 100.0 + TIMESTEP [au_t] 0.5 + &END MD + &PRINT + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION + &FORCE_EVAL METHOD QUICKSTEP &DFT - &REAL_TIME_PROPAGATION - MAX_ITER 10 - MAT_EXP ARNOLDI - EXP_ACCURACY 1.0E-9 - EPS_ITER 1.0E-3 - PROPAGATOR ETRS - INITIAL_WFN SCF_WFN - &END + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &EFIELD ENVELOP CONSTANT INTENSITY 5.0E10 POLARISATION 0.859311 0.511454 0 WAVELENGTH 900 &CONSTANT_ENV - START_STEP 1 - END_STEP 3 - &END - &END - BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL + END_STEP 3 + START_STEP 1 + &END CONSTANT_ENV + &END EFIELD &MGRID CUTOFF 100 &END MGRID &QS EPS_DEFAULT 1.0E-10 &END QS + &REAL_TIME_PROPAGATION + EPS_ITER 1.0E-3 + EXP_ACCURACY 1.0E-9 + INITIAL_WFN SCF_WFN + MAT_EXP ARNOLDI + MAX_ITER 10 + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &SCF - MAX_SCF 20 EPS_SCF 1.0E-6 + MAX_SCF 20 SCF_GUESS ATOMIC - &OUTER_SCF - EPS_SCF 1.0E-6 - &END &OT ON ROTATION &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE @@ -62,24 +85,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2-emd_ETRS_ARNOLDI - RUN_TYPE EHRENFEST_DYN -! RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 5 - TIMESTEP [au_t] 0.5 - TEMPERATURE 100.0 - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/QS/regtest-rtp-2/H2-emd_ETRS_PADE.inp b/tests/QS/regtest-rtp-2/H2-emd_ETRS_PADE.inp index 03e56f3a12..9f370f6531 100644 --- a/tests/QS/regtest-rtp-2/H2-emd_ETRS_PADE.inp +++ b/tests/QS/regtest-rtp-2/H2-emd_ETRS_PADE.inp @@ -1,13 +1,29 @@ +&GLOBAL + ! RUN_TYPE ENERGY + PRINT_LEVEL LOW + PROJECT H2-emd_ETRS_PADE + RUN_TYPE EHRENFEST_DYN +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP [au_t] 0.25 + &END MD + &PRINT + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION + &FORCE_EVAL METHOD QUICKSTEP &DFT - &REAL_TIME_PROPAGATION - MAX_ITER 5 - MAT_EXP PADE - PROPAGATOR ETRS - EPS_ITER 1.0E-9 - INITIAL_WFN SCF_WFN - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &MGRID @@ -16,16 +32,23 @@ &QS EPS_DEFAULT 1.0E-10 &END QS + &REAL_TIME_PROPAGATION + EPS_ITER 1.0E-9 + INITIAL_WFN SCF_WFN + MAT_EXP PADE + MAX_ITER 5 + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &SCF + EPS_SCF 1.0E-3 MAX_SCF 60 - EPS_SCF 1.0E-3 SCF_GUESS ATOMIC - &OUTER_SCF - EPS_SCF 1.0E-3 - &END &OT ON ROTATION &END OT + &OUTER_SCF + EPS_SCF 1.0E-3 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE @@ -37,17 +60,17 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - H 6.000000 4.5000000 6.000000 - H 6.000000 1.5000000 6.000000 + H 6.000000 4.5000000 6.000000 + H 6.000000 1.5000000 6.000000 &END COORD &KIND H BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND HX + BASIS_SET DZVP-GTH-PBE ELEMENT H GHOST T - BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND O @@ -56,24 +79,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2-emd_ETRS_PADE - RUN_TYPE EHRENFEST_DYN -! RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP [au_t] 0.25 - TEMPERATURE 300.0 - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/QS/regtest-rtp-2/H2-emd_VG_ETRS_ARNOLDI.inp b/tests/QS/regtest-rtp-2/H2-emd_VG_ETRS_ARNOLDI.inp index 0038c05812..3653ed1174 100644 --- a/tests/QS/regtest-rtp-2/H2-emd_VG_ETRS_ARNOLDI.inp +++ b/tests/QS/regtest-rtp-2/H2-emd_VG_ETRS_ARNOLDI.inp @@ -1,43 +1,66 @@ +&GLOBAL + ! RUN_TYPE ENERGY + PRINT_LEVEL LOW + PROJECT H2-emd_ETRS_ARNOLDI + RUN_TYPE EHRENFEST_DYN +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 5 + TEMPERATURE 100.0 + TIMESTEP [au_t] 0.5 + &END MD + &PRINT + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION + &FORCE_EVAL METHOD QUICKSTEP &DFT - &REAL_TIME_PROPAGATION - MAX_ITER 10 - MAT_EXP ARNOLDI - EXP_ACCURACY 1.0E-9 - EPS_ITER 1.0E-3 - PROPAGATOR ETRS - INITIAL_WFN SCF_WFN - VELOCITY_GAUGE .TRUE. - &END + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL &EFIELD ENVELOP CONSTANT INTENSITY 5.0E10 POLARISATION 0.859311 0.511454 0 WAVELENGTH 900 &CONSTANT_ENV - START_STEP 1 - END_STEP 3 - &END - &END - BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL + END_STEP 3 + START_STEP 1 + &END CONSTANT_ENV + &END EFIELD &MGRID CUTOFF 100 &END MGRID &QS EPS_DEFAULT 1.0E-10 &END QS + &REAL_TIME_PROPAGATION + EPS_ITER 1.0E-3 + EXP_ACCURACY 1.0E-9 + INITIAL_WFN SCF_WFN + MAT_EXP ARNOLDI + MAX_ITER 10 + PROPAGATOR ETRS + VELOCITY_GAUGE .TRUE. + &END REAL_TIME_PROPAGATION &SCF - MAX_SCF 20 EPS_SCF 1.0E-6 + MAX_SCF 20 SCF_GUESS ATOMIC - &OUTER_SCF - EPS_SCF 1.0E-6 - &END &OT ON ROTATION &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE @@ -63,24 +86,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2-emd_ETRS_ARNOLDI - RUN_TYPE EHRENFEST_DYN -! RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 5 - TIMESTEP [au_t] 0.5 - TEMPERATURE 100.0 - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/QS/regtest-rtp-2/H2-emd_restart-1.inp b/tests/QS/regtest-rtp-2/H2-emd_restart-1.inp index 55ee15f6f8..fb7e81ac16 100644 --- a/tests/QS/regtest-rtp-2/H2-emd_restart-1.inp +++ b/tests/QS/regtest-rtp-2/H2-emd_restart-1.inp @@ -1,14 +1,34 @@ -#CPQA DEPENDS H2-emd_restart.inp +&GLOBAL + ! RUN_TYPE ENERGY + PRINT_LEVEL LOW + PROJECT H2_emd_rest + RUN_TYPE EHRENFEST_DYN +&END GLOBAL +&EXT_RESTART + RESTART_FILE_NAME H2_emd_rest-1.restart +&END EXT_RESTART + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP [au_t] 0.25 + &END MD + &PRINT + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION + +#CPQA DEPENDS H2-emd_restart.inp &FORCE_EVAL METHOD QUICKSTEP &DFT - &REAL_TIME_PROPAGATION - MAX_ITER 5 - MAT_EXP TAYLOR - EPS_ITER 1.0E-9 - INITIAL_WFN RT_RESTART - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &MGRID @@ -17,16 +37,22 @@ &QS EPS_DEFAULT 1.0E-10 &END QS + &REAL_TIME_PROPAGATION + EPS_ITER 1.0E-9 + INITIAL_WFN RT_RESTART + MAT_EXP TAYLOR + MAX_ITER 5 + &END REAL_TIME_PROPAGATION &SCF + EPS_SCF 1.0E-3 MAX_SCF 60 - EPS_SCF 1.0E-3 SCF_GUESS ATOMIC - &OUTER_SCF - EPS_SCF 1.0E-3 - &END &OT ON ROTATION &END OT + &OUTER_SCF + EPS_SCF 1.0E-3 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE @@ -38,17 +64,17 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - H 6.000000 4.5000000 6.000000 - H 6.000000 1.5000000 6.000000 + H 6.000000 4.5000000 6.000000 + H 6.000000 1.5000000 6.000000 &END COORD &KIND H BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND HX + BASIS_SET DZVP-GTH-PBE ELEMENT H GHOST T - BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND O @@ -57,27 +83,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2_emd_rest - RUN_TYPE EHRENFEST_DYN -! RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP [au_t] 0.25 - TEMPERATURE 300.0 - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 1 - &END - &END - &END -&END MOTION -&EXT_RESTART - RESTART_FILE_NAME H2_emd_rest-1.restart -&END diff --git a/tests/QS/regtest-rtp-2/H2-emd_restart.inp b/tests/QS/regtest-rtp-2/H2-emd_restart.inp index ea86d7c1ea..922cecfda3 100644 --- a/tests/QS/regtest-rtp-2/H2-emd_restart.inp +++ b/tests/QS/regtest-rtp-2/H2-emd_restart.inp @@ -1,20 +1,29 @@ +&GLOBAL + ! RUN_TYPE ENERGY + PRINT_LEVEL LOW + PROJECT H2_emd_rest + RUN_TYPE EHRENFEST_DYN +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP [au_t] 0.25 + &END MD + &PRINT + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION &FORCE_EVAL METHOD QUICKSTEP &DFT - &REAL_TIME_PROPAGATION - MAX_ITER 5 - MAT_EXP TAYLOR - EPS_ITER 1.0E-9 - INITIAL_WFN SCF_WFN - &PRINT - &RESTART - &EACH - MD 2 - &END - &END - &END - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &MGRID @@ -23,16 +32,29 @@ &QS EPS_DEFAULT 1.0E-10 &END QS + &REAL_TIME_PROPAGATION + EPS_ITER 1.0E-9 + INITIAL_WFN SCF_WFN + MAT_EXP TAYLOR + MAX_ITER 5 + &PRINT + &RESTART + &EACH + MD 2 + &END EACH + &END RESTART + &END PRINT + &END REAL_TIME_PROPAGATION &SCF + EPS_SCF 1.0E-3 MAX_SCF 60 - EPS_SCF 1.0E-3 SCF_GUESS ATOMIC - &OUTER_SCF - EPS_SCF 1.0E-3 - &END &OT ON ROTATION &END OT + &OUTER_SCF + EPS_SCF 1.0E-3 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE @@ -44,17 +66,17 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - H 6.000000 4.5000000 6.000000 - H 6.000000 1.5000000 6.000000 + H 6.000000 4.5000000 6.000000 + H 6.000000 1.5000000 6.000000 &END COORD &KIND H BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND HX + BASIS_SET DZVP-GTH-PBE ELEMENT H GHOST T - BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND O @@ -63,24 +85,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2_emd_rest - RUN_TYPE EHRENFEST_DYN -! RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP [au_t] 0.25 - TEMPERATURE 300.0 - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/QS/regtest-rtp-2/H2-rtp-efield-vg-restart.inp b/tests/QS/regtest-rtp-2/H2-rtp-efield-vg-restart.inp index 108665d21d..cdf015b8b6 100644 --- a/tests/QS/regtest-rtp-2/H2-rtp-efield-vg-restart.inp +++ b/tests/QS/regtest-rtp-2/H2-rtp-efield-vg-restart.inp @@ -1,48 +1,71 @@ +&GLOBAL + ! RUN_TYPE ENERGY + PRINT_LEVEL LOW + PROJECT H2-rtp-efield + RUN_TYPE RT_PROPAGATION +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 4 + TEMPERATURE 300.0 + TIMESTEP [au_t] 0.25 + &END MD + &PRINT + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION + &FORCE_EVAL METHOD QUICKSTEP &DFT - &REAL_TIME_PROPAGATION - MAX_ITER 25 - MAT_EXP TAYLOR - EPS_ITER 1.0E-9 - INITIAL_WFN RT_RESTART - VELOCITY_GAUGE .TRUE. - &PRINT - &FIELD - FILENAME =applied_field - &END - &END - &END - &EFIELD - INTENSITY 0E1 - POLARISATION 0 1 0 - WAVELENGTH 210 - ENVELOP CONSTANT - VEC_POT_INITIAL 0.0 -0.18803438E+00 0.0 - &CONSTANT_ENV - START_STEP 1 - END_STEP 2 - &END - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL - WFN_RESTART_FILE_NAME H2-rtp-efield-vg-RESTART.rtpwfn + WFN_RESTART_FILE_NAME H2-rtp-efield-vg-RESTART.rtpwfn + &EFIELD + ENVELOP CONSTANT + INTENSITY 0E1 + POLARISATION 0 1 0 + VEC_POT_INITIAL 0.0 -0.18803438E+00 0.0 + WAVELENGTH 210 + &CONSTANT_ENV + END_STEP 2 + START_STEP 1 + &END CONSTANT_ENV + &END EFIELD &MGRID CUTOFF 100 &END MGRID &QS EPS_DEFAULT 1.0E-10 &END QS + &REAL_TIME_PROPAGATION + EPS_ITER 1.0E-9 + INITIAL_WFN RT_RESTART + MAT_EXP TAYLOR + MAX_ITER 25 + VELOCITY_GAUGE .TRUE. + &PRINT + &FIELD + FILENAME =applied_field + &END FIELD + &END PRINT + &END REAL_TIME_PROPAGATION &SCF + EPS_SCF 1.0E-3 MAX_SCF 60 - EPS_SCF 1.0E-3 SCF_GUESS ATOMIC - &OUTER_SCF - EPS_SCF 1.0E-3 - &END &OT ON ROTATION &END OT + &OUTER_SCF + EPS_SCF 1.0E-3 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE @@ -54,17 +77,17 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - H 6.000000 4.5000000 6.000000 - H 6.000000 1.5000000 6.000000 + H 6.000000 4.5000000 6.000000 + H 6.000000 1.5000000 6.000000 &END COORD &KIND H BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND HX + BASIS_SET DZVP-GTH-PBE ELEMENT H GHOST T - BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND O @@ -73,24 +96,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2-rtp-efield - RUN_TYPE RT_PROPAGATION -! RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 4 - TIMESTEP [au_t] 0.25 - TEMPERATURE 300.0 - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/QS/regtest-rtp-2/H2-rtp-efield-vg.inp b/tests/QS/regtest-rtp-2/H2-rtp-efield-vg.inp index bc0ae82996..50d78019ab 100644 --- a/tests/QS/regtest-rtp-2/H2-rtp-efield-vg.inp +++ b/tests/QS/regtest-rtp-2/H2-rtp-efield-vg.inp @@ -1,91 +1,113 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2-rtp-efield-vg + RUN_TYPE RT_PROPAGATION +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 5 + TEMPERATURE 300.0 + TIMESTEP [au_t] 0.25 + &END MD + &PRINT + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION + &FORCE_EVAL METHOD QUICKSTEP &DFT - &REAL_TIME_PROPAGATION - MAX_ITER 25 - MAT_EXP TAYLOR - EPS_ITER 1.0E-9 - INITIAL_WFN SCF_WFN - VELOCITY_GAUGE .TRUE. - VG_COM_NL .TRUE. - &PRINT - &FIELD - FILENAME =applied_field - &END - &CURRENT - &EACH - MD 4 - &END - &END CURRENT - &END - &END - &EFIELD - INTENSITY 5E15 - POLARISATION 0 1 0 - WAVELENGTH 210 - ENVELOP CONSTANT - &CONSTANT_ENV - START_STEP 1 - END_STEP 2 - &END - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL + &EFIELD + ENVELOP CONSTANT + INTENSITY 5E15 + POLARISATION 0 1 0 + WAVELENGTH 210 + &CONSTANT_ENV + END_STEP 2 + START_STEP 1 + &END CONSTANT_ENV + &END EFIELD &MGRID CUTOFF 100 &END MGRID + &PRINT + &HIRSHFELD OFF + &END HIRSHFELD + &MOMENTS + COMMON_ITERATION_LEVELS 100000 + COM_NL .TRUE. + FILENAME =dipole + MAX_MOMENT 2 + PERIODIC .FALSE. + VEL_REPRS .TRUE. + &EACH + MD 1 + &END EACH + &END MOMENTS + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS EPS_DEFAULT 1.0E-10 &END QS + &REAL_TIME_PROPAGATION + EPS_ITER 1.0E-9 + INITIAL_WFN SCF_WFN + MAT_EXP TAYLOR + MAX_ITER 25 + VELOCITY_GAUGE .TRUE. + VG_COM_NL .TRUE. + &PRINT + &CURRENT + &EACH + MD 4 + &END EACH + &END CURRENT + &FIELD + FILENAME =applied_field + &END FIELD + &END PRINT + &END REAL_TIME_PROPAGATION &SCF + EPS_SCF 1.0E-3 MAX_SCF 60 - EPS_SCF 1.0E-3 SCF_GUESS ATOMIC - &OUTER_SCF - EPS_SCF 1.0E-3 - &END &OT ON ROTATION &END OT + &OUTER_SCF + EPS_SCF 1.0E-3 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &PRINT - &MULLIKEN OFF - &END MULLIKEN - &HIRSHFELD OFF - &END HIRSHFELD - &MOMENTS - PERIODIC .FALSE. - FILENAME =dipole - COMMON_ITERATION_LEVELS 100000 - MAX_MOMENT 2 - COM_NL .TRUE. - VEL_REPRS .TRUE. - &EACH - MD 1 - &END EACH - &END MOMENTS - &END &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - H 6.000000 4.5000000 6.000000 - H 6.000000 1.5000000 6.000000 + H 6.000000 4.5000000 6.000000 + H 6.000000 1.5000000 6.000000 &END COORD &KIND H BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND HX + BASIS_SET DZVP-GTH-PBE ELEMENT H GHOST T - BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND O @@ -94,23 +116,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2-rtp-efield-vg - RUN_TYPE RT_PROPAGATION - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 5 - TIMESTEP [au_t] 0.25 - TEMPERATURE 300.0 - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/QS/regtest-rtp-2/H2-rtp-efield.inp b/tests/QS/regtest-rtp-2/H2-rtp-efield.inp index 5a0b74f8a8..2597815999 100644 --- a/tests/QS/regtest-rtp-2/H2-rtp-efield.inp +++ b/tests/QS/regtest-rtp-2/H2-rtp-efield.inp @@ -1,103 +1,126 @@ +&GLOBAL + ! RUN_TYPE ENERGY + PRINT_LEVEL LOW + PROJECT H2-rtp-efield + RUN_TYPE RT_PROPAGATION +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 4 + TEMPERATURE 300.0 + TIMESTEP [au_t] 0.25 + &END MD + &PRINT + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION + &FORCE_EVAL METHOD QUICKSTEP &DFT - &REAL_TIME_PROPAGATION - MAX_ITER 25 - MAT_EXP TAYLOR - EPS_ITER 1.0E-9 - INITIAL_WFN SCF_WFN - &PRINT - &FIELD - FILENAME =applied_field - &END - &CURRENT - &EACH - MD 4 - &END - &END CURRENT - &END - &END - &EFIELD - INTENSITY 5E15 - POLARISATION 0 1 0 - WAVELENGTH 210 - ENVELOP CONSTANT - &CONSTANT_ENV - START_STEP 1 - END_STEP 2 - &END - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL + &EFIELD + ENVELOP CONSTANT + INTENSITY 5E15 + POLARISATION 0 1 0 + WAVELENGTH 210 + &CONSTANT_ENV + END_STEP 2 + START_STEP 1 + &END CONSTANT_ENV + &END EFIELD &MGRID CUTOFF 100 &END MGRID + &PRINT + &HIRSHFELD OFF + &END HIRSHFELD + &MO + COEFFICIENTS .TRUE. + MO_INDEX_RANGE 1 2 + OCCUPATION_NUMBERS .TRUE. + &EACH + MD 4 + &END EACH + &END MO + &MOMENTS + COMMON_ITERATION_LEVELS 100000 + COM_NL .TRUE. + FILENAME =dipole + MAX_MOMENT 2 + PERIODIC .FALSE. + VEL_REPRS .TRUE. + &EACH + MD 1 + &END EACH + &END MOMENTS + &MO_CUBES + NHOMO -1 + &EACH + MD 4 + &END EACH + &END MO_CUBES + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS EPS_DEFAULT 1.0E-10 &END QS + &REAL_TIME_PROPAGATION + EPS_ITER 1.0E-9 + INITIAL_WFN SCF_WFN + MAT_EXP TAYLOR + MAX_ITER 25 + &PRINT + &CURRENT + &EACH + MD 4 + &END EACH + &END CURRENT + &FIELD + FILENAME =applied_field + &END FIELD + &END PRINT + &END REAL_TIME_PROPAGATION &SCF + EPS_SCF 1.0E-3 MAX_SCF 60 - EPS_SCF 1.0E-3 SCF_GUESS ATOMIC - &OUTER_SCF - EPS_SCF 1.0E-3 - &END &OT ON ROTATION &END OT + &OUTER_SCF + EPS_SCF 1.0E-3 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &PRINT - &MULLIKEN OFF - &END MULLIKEN - &HIRSHFELD OFF - &END HIRSHFELD - &MO - COEFFICIENTS .TRUE. - OCCUPATION_NUMBERS .TRUE. - MO_INDEX_RANGE 1 2 - &EACH - MD 4 - &END - &END MO - &MO_CUBES - NHOMO -1 - &EACH - MD 4 - &END - &END MO_CUBES - &MOMENTS - PERIODIC .FALSE. - FILENAME =dipole - COMMON_ITERATION_LEVELS 100000 - MAX_MOMENT 2 - COM_NL .TRUE. - VEL_REPRS .TRUE. - &EACH - MD 1 - &END EACH - &END MOMENTS - &END &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - H 6.000000 4.5000000 6.000000 - H 6.000000 1.5000000 6.000000 + H 6.000000 4.5000000 6.000000 + H 6.000000 1.5000000 6.000000 &END COORD &KIND H BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND HX + BASIS_SET DZVP-GTH-PBE ELEMENT H GHOST T - BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND O @@ -106,24 +129,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2-rtp-efield - RUN_TYPE RT_PROPAGATION -! RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 4 - TIMESTEP [au_t] 0.25 - TEMPERATURE 300.0 - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/QS/regtest-rtp-2/H2-rtp_CN.inp b/tests/QS/regtest-rtp-2/H2-rtp_CN.inp index a93bbf7a3b..44c72e41ee 100644 --- a/tests/QS/regtest-rtp-2/H2-rtp_CN.inp +++ b/tests/QS/regtest-rtp-2/H2-rtp_CN.inp @@ -1,12 +1,29 @@ +&GLOBAL + ! RUN_TYPE ENERGY + PRINT_LEVEL LOW + PROJECT H2-rtp_CN + RUN_TYPE RT_PROPAGATION +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP [au_t] 0.25 + &END MD + &PRINT + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION + &FORCE_EVAL METHOD QUICKSTEP &DFT - &REAL_TIME_PROPAGATION - MAX_ITER 5 - PROPAGATOR CN - EPS_ITER 1.0E-9 - INITIAL_WFN SCF_WFN - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &MGRID @@ -15,16 +32,22 @@ &QS EPS_DEFAULT 1.0E-10 &END QS + &REAL_TIME_PROPAGATION + EPS_ITER 1.0E-9 + INITIAL_WFN SCF_WFN + MAX_ITER 5 + PROPAGATOR CN + &END REAL_TIME_PROPAGATION &SCF + EPS_SCF 1.0E-3 MAX_SCF 60 - EPS_SCF 1.0E-3 SCF_GUESS ATOMIC - &OUTER_SCF - EPS_SCF 1.0E-3 - &END &OT ON ROTATION &END OT + &OUTER_SCF + EPS_SCF 1.0E-3 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE @@ -36,17 +59,17 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - H 6.000000 4.5000000 6.000000 - H 6.000000 1.5000000 6.000000 + H 6.000000 4.5000000 6.000000 + H 6.000000 1.5000000 6.000000 &END COORD &KIND H BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND HX + BASIS_SET DZVP-GTH-PBE ELEMENT H GHOST T - BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND O @@ -55,24 +78,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2-rtp_CN - RUN_TYPE RT_PROPAGATION -! RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP [au_t] 0.25 - TEMPERATURE 300.0 - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/QS/regtest-rtp-2/H2-rtp_ETRS_ARNOLDI.inp b/tests/QS/regtest-rtp-2/H2-rtp_ETRS_ARNOLDI.inp index c602d93129..f90611f260 100644 --- a/tests/QS/regtest-rtp-2/H2-rtp_ETRS_ARNOLDI.inp +++ b/tests/QS/regtest-rtp-2/H2-rtp_ETRS_ARNOLDI.inp @@ -1,14 +1,29 @@ +&GLOBAL + ! RUN_TYPE ENERGY + PRINT_LEVEL LOW + PROJECT H2-rtp_ETRS_ARNOLDI + RUN_TYPE RT_PROPAGATION +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP [au_t] 0.25 + &END MD + &PRINT + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION + &FORCE_EVAL METHOD QUICKSTEP &DFT - &REAL_TIME_PROPAGATION - MAX_ITER 5 - MAT_EXP ARNOLDI - EXP_ACCURACY 1.0E-9 - EPS_ITER 1.0E-9 - PROPAGATOR ETRS - INITIAL_WFN SCF_WFN - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &MGRID @@ -17,16 +32,24 @@ &QS EPS_DEFAULT 1.0E-10 &END QS + &REAL_TIME_PROPAGATION + EPS_ITER 1.0E-9 + EXP_ACCURACY 1.0E-9 + INITIAL_WFN SCF_WFN + MAT_EXP ARNOLDI + MAX_ITER 5 + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &SCF + EPS_SCF 1.0E-3 MAX_SCF 60 - EPS_SCF 1.0E-3 SCF_GUESS ATOMIC - &OUTER_SCF - EPS_SCF 1.0E-3 - &END &OT ON ROTATION &END OT + &OUTER_SCF + EPS_SCF 1.0E-3 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE @@ -38,17 +61,17 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - H 6.000000 4.5000000 6.000000 - H 6.000000 1.5000000 6.000000 + H 6.000000 4.5000000 6.000000 + H 6.000000 1.5000000 6.000000 &END COORD &KIND H BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND HX + BASIS_SET DZVP-GTH-PBE ELEMENT H GHOST T - BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND O @@ -57,24 +80,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2-rtp_ETRS_ARNOLDI - RUN_TYPE RT_PROPAGATION -! RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP [au_t] 0.25 - TEMPERATURE 300.0 - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/QS/regtest-rtp-2/H2-rtp_ETRS_PADE.inp b/tests/QS/regtest-rtp-2/H2-rtp_ETRS_PADE.inp index a533c4e182..012a7c0444 100644 --- a/tests/QS/regtest-rtp-2/H2-rtp_ETRS_PADE.inp +++ b/tests/QS/regtest-rtp-2/H2-rtp_ETRS_PADE.inp @@ -1,13 +1,29 @@ +&GLOBAL + ! RUN_TYPE ENERGY + PRINT_LEVEL LOW + PROJECT H2-rtp_ETRS_PADE + RUN_TYPE RT_PROPAGATION +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP [au_t] 0.25 + &END MD + &PRINT + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION + &FORCE_EVAL METHOD QUICKSTEP &DFT - &REAL_TIME_PROPAGATION - MAX_ITER 5 - MAT_EXP PADE - EPS_ITER 1.0E-9 - PROPAGATOR ETRS - INITIAL_WFN SCF_WFN - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &MGRID @@ -16,16 +32,23 @@ &QS EPS_DEFAULT 1.0E-10 &END QS + &REAL_TIME_PROPAGATION + EPS_ITER 1.0E-9 + INITIAL_WFN SCF_WFN + MAT_EXP PADE + MAX_ITER 5 + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &SCF + EPS_SCF 1.0E-3 MAX_SCF 60 - EPS_SCF 1.0E-3 SCF_GUESS ATOMIC - &OUTER_SCF - EPS_SCF 1.0E-3 - &END &OT ON ROTATION &END OT + &OUTER_SCF + EPS_SCF 1.0E-3 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE @@ -37,17 +60,17 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - H 6.000000 4.5000000 6.000000 - H 6.000000 1.5000000 6.000000 + H 6.000000 4.5000000 6.000000 + H 6.000000 1.5000000 6.000000 &END COORD &KIND H BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND HX + BASIS_SET DZVP-GTH-PBE ELEMENT H GHOST T - BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND O @@ -56,24 +79,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2-rtp_ETRS_PADE - RUN_TYPE RT_PROPAGATION -! RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP [au_t] 0.25 - TEMPERATURE 300.0 - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/QS/regtest-rtp-2/H2-rtp_restart-1.inp b/tests/QS/regtest-rtp-2/H2-rtp_restart-1.inp index c31ebdfc1a..8b03ede701 100644 --- a/tests/QS/regtest-rtp-2/H2-rtp_restart-1.inp +++ b/tests/QS/regtest-rtp-2/H2-rtp_restart-1.inp @@ -1,14 +1,30 @@ -#CPQA DEPENDS H2-rtp_restart.inp +&GLOBAL + ! RUN_TYPE ENERGY + PRINT_LEVEL LOW + PROJECT H2_rtp_rest + RUN_TYPE RT_PROPAGATION +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP [au_t] 0.25 + &END MD + &PRINT + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION + +#CPQA DEPENDS H2-rtp_restart.inp &FORCE_EVAL METHOD QUICKSTEP &DFT - &REAL_TIME_PROPAGATION - MAX_ITER 5 - MAT_EXP TAYLOR - EPS_ITER 1.0E-9 - INITIAL_WFN RT_RESTART - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &MGRID @@ -17,16 +33,22 @@ &QS EPS_DEFAULT 1.0E-10 &END QS + &REAL_TIME_PROPAGATION + EPS_ITER 1.0E-9 + INITIAL_WFN RT_RESTART + MAT_EXP TAYLOR + MAX_ITER 5 + &END REAL_TIME_PROPAGATION &SCF + EPS_SCF 1.0E-3 MAX_SCF 60 - EPS_SCF 1.0E-3 SCF_GUESS ATOMIC - &OUTER_SCF - EPS_SCF 1.0E-3 - &END &OT ON ROTATION &END OT + &OUTER_SCF + EPS_SCF 1.0E-3 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE @@ -38,17 +60,17 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - H 6.000000 4.5000000 6.000000 - H 6.000000 1.5000000 6.000000 + H 6.000000 4.5000000 6.000000 + H 6.000000 1.5000000 6.000000 &END COORD &KIND H BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND HX + BASIS_SET DZVP-GTH-PBE ELEMENT H GHOST T - BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND O @@ -57,24 +79,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2_rtp_rest - RUN_TYPE RT_PROPAGATION -! RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP [au_t] 0.25 - TEMPERATURE 300.0 - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/QS/regtest-rtp-2/H2-rtp_restart.inp b/tests/QS/regtest-rtp-2/H2-rtp_restart.inp index d7ab048bc3..383c96faef 100644 --- a/tests/QS/regtest-rtp-2/H2-rtp_restart.inp +++ b/tests/QS/regtest-rtp-2/H2-rtp_restart.inp @@ -1,20 +1,29 @@ +&GLOBAL + ! RUN_TYPE ENERGY + PRINT_LEVEL LOW + PROJECT H2_rtp_rest + RUN_TYPE RT_PROPAGATION +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP [au_t] 0.25 + &END MD + &PRINT + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION &FORCE_EVAL METHOD QUICKSTEP &DFT - &REAL_TIME_PROPAGATION - MAX_ITER 5 - MAT_EXP TAYLOR - EPS_ITER 1.0E-9 - INITIAL_WFN SCF_WFN - &PRINT - &RESTART - &EACH - MD 2 - &END - &END - &END - &END BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &MGRID @@ -23,16 +32,29 @@ &QS EPS_DEFAULT 1.0E-10 &END QS + &REAL_TIME_PROPAGATION + EPS_ITER 1.0E-9 + INITIAL_WFN SCF_WFN + MAT_EXP TAYLOR + MAX_ITER 5 + &PRINT + &RESTART + &EACH + MD 2 + &END EACH + &END RESTART + &END PRINT + &END REAL_TIME_PROPAGATION &SCF + EPS_SCF 1.0E-3 MAX_SCF 60 - EPS_SCF 1.0E-3 SCF_GUESS ATOMIC - &OUTER_SCF - EPS_SCF 1.0E-3 - &END &OT ON ROTATION &END OT + &OUTER_SCF + EPS_SCF 1.0E-3 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE @@ -44,17 +66,17 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - H 6.000000 4.5000000 6.000000 - H 6.000000 1.5000000 6.000000 + H 6.000000 4.5000000 6.000000 + H 6.000000 1.5000000 6.000000 &END COORD &KIND H BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND HX + BASIS_SET DZVP-GTH-PBE ELEMENT H GHOST T - BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND O @@ -63,24 +85,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2_rtp_rest - RUN_TYPE RT_PROPAGATION -! RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP [au_t] 0.25 - TEMPERATURE 300.0 - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 1 - &END - &END - &END -&END MOTION diff --git a/tests/QS/regtest-rtp-3/H2O-delta-01.inp b/tests/QS/regtest-rtp-3/H2O-delta-01.inp index e8acd48e77..694ca68e55 100644 --- a/tests/QS/regtest-rtp-3/H2O-delta-01.inp +++ b/tests/QS/regtest-rtp-3/H2O-delta-01.inp @@ -1,21 +1,48 @@ &GLOBAL - PROJECT H2O_rtp - RUN_TYPE RT_PROPAGATION PRINT_LEVEL LOW + PROJECT H2O_rtp + RUN_TYPE RT_PROPAGATION &END GLOBAL + +&MOTION + &MD + STEPS 2 + TIMESTEP [au_t] 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT + BASIS_SET_FILE_NAME BASIS_MOLOPT CHARGE +1 LSD - BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL !RESTART_FILE_NAME H2O_rtp-RESTART.rtpwfn &MGRID CUTOFF 200 &END MGRID + &PRINT + &MOMENTS + PERIODIC .TRUE. + ! FILENAME dipole + &END MOMENTS + &END PRINT &QS &END QS + &REAL_TIME_PROPAGATION + APPLY_DELTA_PULSE + COM_NL .FALSE. + DELTA_PULSE_DIRECTION 1 0 0 + DELTA_PULSE_SCALE 0.001 + EPS_ITER 1.0E-9 + EXP_ACCURACY 1.0E-10 + INITIAL_WFN SCF_WFN ! RT_RESTART + MAT_EXP PADE + MAX_ITER 50 + PERIODIC .TRUE. + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &SCF MAX_SCF 20 SCF_GUESS ATOMIC @@ -24,34 +51,15 @@ &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &REAL_TIME_PROPAGATION - APPLY_DELTA_PULSE - DELTA_PULSE_DIRECTION 1 0 0 - DELTA_PULSE_SCALE 0.001 - PERIODIC .TRUE. - COM_NL .FALSE. - MAX_ITER 50 - MAT_EXP PADE - EXP_ACCURACY 1.0E-10 - EPS_ITER 1.0E-9 - PROPAGATOR ETRS - INITIAL_WFN SCF_WFN ! RT_RESTART - &END - &PRINT - &MOMENTS - PERIODIC .TRUE. - ! FILENAME dipole - &END - &END &END DFT &SUBSYS &CELL ABC 7 7 7 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-MOLOPT-GTH @@ -63,13 +71,7 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - STEPS 2 - TIMESTEP [au_t] 0.1 - &END -&END MOTION + !&EXT_RESTART ! RESTART_FILE_NAME H2O_rtp-1.restart -!&END - +!&END \ No newline at end of file diff --git a/tests/QS/regtest-rtp-3/H2O-delta-02.inp b/tests/QS/regtest-rtp-3/H2O-delta-02.inp index 88cc44774f..ba91cd1762 100644 --- a/tests/QS/regtest-rtp-3/H2O-delta-02.inp +++ b/tests/QS/regtest-rtp-3/H2O-delta-02.inp @@ -1,8 +1,16 @@ &GLOBAL - PROJECT H2O_rtp - RUN_TYPE RT_PROPAGATION PRINT_LEVEL LOW + PROJECT H2O_rtp + RUN_TYPE RT_PROPAGATION &END GLOBAL + +&MOTION + &MD + STEPS 2 + TIMESTEP [au_t] 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -12,8 +20,27 @@ &MGRID CUTOFF 200 &END MGRID + &PRINT + &MOMENTS + PERIODIC .TRUE. + ! FILENAME dipole + &END MOMENTS + &END PRINT &QS &END QS + &REAL_TIME_PROPAGATION + APPLY_DELTA_PULSE + COM_NL .FALSE. + DELTA_PULSE_DIRECTION 1 0 0 + DELTA_PULSE_SCALE 0.001 + EPS_ITER 1.0E-9 + EXP_ACCURACY 1.0E-10 + INITIAL_WFN SCF_WFN ! RT_RESTART + MAT_EXP PADE + MAX_ITER 50 + PERIODIC .TRUE. + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &SCF MAX_SCF 20 SCF_GUESS ATOMIC @@ -22,34 +49,15 @@ &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &REAL_TIME_PROPAGATION - APPLY_DELTA_PULSE - DELTA_PULSE_DIRECTION 1 0 0 - DELTA_PULSE_SCALE 0.001 - PERIODIC .TRUE. - COM_NL .FALSE. - MAX_ITER 50 - MAT_EXP PADE - EXP_ACCURACY 1.0E-10 - EPS_ITER 1.0E-9 - PROPAGATOR ETRS - INITIAL_WFN SCF_WFN ! RT_RESTART - &END - &PRINT - &MOMENTS - PERIODIC .TRUE. - ! FILENAME dipole - &END - &END &END DFT &SUBSYS &CELL ABC 7 7 7 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-MOLOPT-GTH @@ -61,13 +69,7 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - STEPS 2 - TIMESTEP [au_t] 0.1 - &END -&END MOTION + !&EXT_RESTART ! RESTART_FILE_NAME H2O_rtp-1.restart -!&END - +!&END \ No newline at end of file diff --git a/tests/QS/regtest-rtp-3/H2O-delta-03.inp b/tests/QS/regtest-rtp-3/H2O-delta-03.inp index 8595a5e056..debb3f2fb2 100644 --- a/tests/QS/regtest-rtp-3/H2O-delta-03.inp +++ b/tests/QS/regtest-rtp-3/H2O-delta-03.inp @@ -1,21 +1,47 @@ &GLOBAL - PROJECT H2O_rtp - RUN_TYPE RT_PROPAGATION PRINT_LEVEL LOW + PROJECT H2O_rtp + RUN_TYPE RT_PROPAGATION &END GLOBAL + +&MOTION + &MD + STEPS 2 + TIMESTEP [au_t] 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT + BASIS_SET_FILE_NAME BASIS_MOLOPT CHARGE +1 LSD - BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL !RESTART_FILE_NAME H2O_rtp-RESTART.rtpwfn &MGRID CUTOFF 200 &END MGRID + &PRINT + &MOMENTS + PERIODIC .TRUE. + ! FILENAME dipole + &END MOMENTS + &END PRINT &QS &END QS + &REAL_TIME_PROPAGATION + APPLY_DELTA_PULSE + DELTA_PULSE_DIRECTION 1 0 0 + DELTA_PULSE_SCALE 0.001 + EPS_ITER 1.0E-9 + EXP_ACCURACY 1.0E-10 + INITIAL_WFN SCF_WFN ! RT_RESTART + MAT_EXP PADE + MAX_ITER 50 + PERIODIC .FALSE. + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &SCF MAX_SCF 20 SCF_GUESS ATOMIC @@ -24,33 +50,15 @@ &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &REAL_TIME_PROPAGATION - APPLY_DELTA_PULSE - DELTA_PULSE_DIRECTION 1 0 0 - DELTA_PULSE_SCALE 0.001 - PERIODIC .FALSE. - MAX_ITER 50 - MAT_EXP PADE - EXP_ACCURACY 1.0E-10 - EPS_ITER 1.0E-9 - PROPAGATOR ETRS - INITIAL_WFN SCF_WFN ! RT_RESTART - &END - &PRINT - &MOMENTS - PERIODIC .TRUE. - ! FILENAME dipole - &END - &END &END DFT &SUBSYS &CELL ABC 7 7 7 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-MOLOPT-GTH @@ -62,13 +70,7 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - STEPS 2 - TIMESTEP [au_t] 0.1 - &END -&END MOTION + !&EXT_RESTART ! RESTART_FILE_NAME H2O_rtp-1.restart -!&END - +!&END \ No newline at end of file diff --git a/tests/QS/regtest-rtp-3/H2O-delta-04.inp b/tests/QS/regtest-rtp-3/H2O-delta-04.inp index 1f689b9954..fc75f62510 100644 --- a/tests/QS/regtest-rtp-3/H2O-delta-04.inp +++ b/tests/QS/regtest-rtp-3/H2O-delta-04.inp @@ -1,8 +1,16 @@ &GLOBAL - PROJECT H2O_rtp - RUN_TYPE RT_PROPAGATION PRINT_LEVEL LOW + PROJECT H2O_rtp + RUN_TYPE RT_PROPAGATION &END GLOBAL + +&MOTION + &MD + STEPS 2 + TIMESTEP [au_t] 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -12,8 +20,26 @@ &MGRID CUTOFF 200 &END MGRID + &PRINT + &MOMENTS + PERIODIC .TRUE. + ! FILENAME dipole + &END MOMENTS + &END PRINT &QS &END QS + &REAL_TIME_PROPAGATION + APPLY_DELTA_PULSE + DELTA_PULSE_DIRECTION 1 0 0 + DELTA_PULSE_SCALE 0.001 + EPS_ITER 1.0E-9 + EXP_ACCURACY 1.0E-10 + INITIAL_WFN SCF_WFN ! RT_RESTART + MAT_EXP PADE + MAX_ITER 50 + PERIODIC .FALSE. + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &SCF MAX_SCF 20 SCF_GUESS ATOMIC @@ -22,33 +48,15 @@ &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &REAL_TIME_PROPAGATION - APPLY_DELTA_PULSE - DELTA_PULSE_DIRECTION 1 0 0 - DELTA_PULSE_SCALE 0.001 - PERIODIC .FALSE. - MAX_ITER 50 - MAT_EXP PADE - EXP_ACCURACY 1.0E-10 - EPS_ITER 1.0E-9 - PROPAGATOR ETRS - INITIAL_WFN SCF_WFN ! RT_RESTART - &END - &PRINT - &MOMENTS - PERIODIC .TRUE. - ! FILENAME dipole - &END - &END &END DFT &SUBSYS &CELL ABC 7 7 7 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-MOLOPT-GTH @@ -60,13 +68,7 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - STEPS 2 - TIMESTEP [au_t] 0.1 - &END -&END MOTION + !&EXT_RESTART ! RESTART_FILE_NAME H2O_rtp-1.restart -!&END - +!&END \ No newline at end of file diff --git a/tests/QS/regtest-rtp-3/H2O_added_mos_emd.inp b/tests/QS/regtest-rtp-3/H2O_added_mos_emd.inp index b687e2f127..a6a6f55313 100644 --- a/tests/QS/regtest-rtp-3/H2O_added_mos_emd.inp +++ b/tests/QS/regtest-rtp-3/H2O_added_mos_emd.inp @@ -1,8 +1,21 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O_excit_emd + RUN_TYPE EHRENFEST_DYN +&END GLOBAL + +&MOTION + &MD + STEPS 2 + TIMESTEP [au_t] 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - LSD BASIS_SET_FILE_NAME BASIS_SET + LSD POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 150 @@ -10,36 +23,36 @@ &QS EPS_DEFAULT 1.0E-12 &END QS + &REAL_TIME_PROPAGATION + EPS_ITER 1.0E-9 + EXP_ACCURACY 1.0E-9 + INITIAL_WFN SCF_WFN + MAT_EXP PADE + MAX_ITER 8 + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &SCF - SCF_GUESS ATOMIC + ADDED_MOS 1 EPS_SCF 3.0E-7 MAX_SCF 50 - ADDED_MOS 1 + SCF_GUESS ATOMIC &DIAGONALIZATION - ALGORITHM STANDARD + ALGORITHM STANDARD &END DIAGONALIZATION &END SCF &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &END XC - &REAL_TIME_PROPAGATION - MAX_ITER 8 - MAT_EXP PADE - EXP_ACCURACY 1.0E-9 - EPS_ITER 1.0E-9 - PROPAGATOR ETRS - INITIAL_WFN SCF_WFN - &END &END DFT &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-GTH-BLYP @@ -51,14 +64,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_excit_emd - RUN_TYPE EHRENFEST_DYN - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - STEPS 2 - TIMESTEP [au_t] 0.1 - &END -&END diff --git a/tests/QS/regtest-rtp-3/H2O_excit_emd.inp b/tests/QS/regtest-rtp-3/H2O_excit_emd.inp index fd99feb3a8..cdbb53215c 100644 --- a/tests/QS/regtest-rtp-3/H2O_excit_emd.inp +++ b/tests/QS/regtest-rtp-3/H2O_excit_emd.inp @@ -1,85 +1,97 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O_excit_emd + RUN_TYPE EHRENFEST_DYN +&END GLOBAL + +&MOTION + &MD + STEPS 2 + TIMESTEP [au_t] 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - LSD BASIS_SET_FILE_NAME BASIS_SET + LSD POTENTIAL_FILE_NAME POTENTIAL + &LOCALIZE + EPS_LOCALIZATION 1.0E-10 + LIST_UNOCCUPIED 1..12 + METHOD CRAZY + STATES UNOCCUPIED + &PRINT + &MOLECULAR_STATES + MARK_STATES 1 2 + &CUBES + &END CUBES + &END MOLECULAR_STATES + &WANNIER_CENTERS + &END WANNIER_CENTERS + &END PRINT + &END LOCALIZE &MGRID CUTOFF 150 &END MGRID + &PRINT + &E_DENSITY_CUBE + &EACH + MD 2 + &END EACH + &END E_DENSITY_CUBE + &MO_CUBES + NHOMO 4 + NLUMO 4 + WRITE_CUBE .FALSE. + &END MO_CUBES + &WFN_MIX + ! replace HOMO with an orthonormal linear combination of lumo and lumo+1 + OVERWRITE_MOS + &UPDATE + ORIG_MARKED_STATE 1 + ORIG_SCALE 1.000000000000000000000 + ORIG_SPIN_INDEX ALPHA + ORIG_TYPE VIRTUAL + RESULT_MO_INDEX 1 + RESULT_SCALE 0.0 + RESULT_SPIN_INDEX ALPHA + &END UPDATE + &END WFN_MIX + &END PRINT &QS EPS_DEFAULT 1.0E-12 &END QS + &REAL_TIME_PROPAGATION + EPS_ITER 1.0E-9 + EXP_ACCURACY 1.0E-9 + INITIAL_WFN SCF_WFN + MAT_EXP PADE + MAX_ITER 8 + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &SCF - SCF_GUESS ATOMIC EPS_SCF 3.0E-7 MAX_SCF 50 + SCF_GUESS ATOMIC &DIAGONALIZATION - ALGORITHM STANDARD + ALGORITHM STANDARD &END DIAGONALIZATION &END SCF &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &END XC - &LOCALIZE - METHOD CRAZY - EPS_LOCALIZATION 1.0E-10 - STATES UNOCCUPIED - LIST_UNOCCUPIED 1..12 - &PRINT - &WANNIER_CENTERS - &END - &MOLECULAR_STATES - MARK_STATES 1 2 - &CUBES - &END - &END - &END - &END - &REAL_TIME_PROPAGATION - MAX_ITER 8 - MAT_EXP PADE - EXP_ACCURACY 1.0E-9 - EPS_ITER 1.0E-9 - PROPAGATOR ETRS - INITIAL_WFN SCF_WFN - &END - &PRINT - &E_DENSITY_CUBE - &EACH - MD 2 - &END - &END - - &MO_CUBES - NHOMO 4 - NLUMO 4 - WRITE_CUBE .FALSE. - &END - &WFN_MIX - ! replace HOMO with an orthonormal linear combination of lumo and lumo+1 - OVERWRITE_MOS - &UPDATE - RESULT_MO_INDEX 1 - RESULT_SPIN_INDEX ALPHA - RESULT_SCALE 0.0 - ORIG_MARKED_STATE 1 - ORIG_SPIN_INDEX ALPHA - ORIG_SCALE 1.000000000000000000000 - ORIG_TYPE VIRTUAL - &END - &END - &END &END DFT &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-GTH-BLYP @@ -91,14 +103,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_excit_emd - RUN_TYPE EHRENFEST_DYN - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - STEPS 2 - TIMESTEP [au_t] 0.1 - &END -&END diff --git a/tests/QS/regtest-rtp-3/wfn_mix_0.inp b/tests/QS/regtest-rtp-3/wfn_mix_0.inp index 03b973bab9..1439a9b3b0 100644 --- a/tests/QS/regtest-rtp-3/wfn_mix_0.inp +++ b/tests/QS/regtest-rtp-3/wfn_mix_0.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O_wfn_mix0 + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -6,62 +12,58 @@ &MGRID CUTOFF 280 &END MGRID + &PRINT + &MO_CUBES + NHOMO 4 + NLUMO 4 + WRITE_CUBE .FALSE. + &END MO_CUBES + &WFN_MIX + ! replace HOMO with an orthonormal linear combination of lumo and lumo+1 + &UPDATE + ORIG_MO_INDEX 1 + ORIG_SCALE .70710678118654752440 + ORIG_SPIN_INDEX ALPHA + ORIG_TYPE VIRTUAL + RESULT_MO_INDEX 1 + RESULT_SCALE 0.0 + RESULT_SPIN_INDEX ALPHA + &END UPDATE + &UPDATE + ORIG_MO_INDEX 2 + ORIG_SCALE .70710678118654752440 + ORIG_SPIN_INDEX ALPHA + ORIG_TYPE VIRTUAL + RESULT_MO_INDEX 1 + RESULT_SCALE 1.0 + RESULT_SPIN_INDEX ALPHA + &END UPDATE + &END WFN_MIX + &END PRINT &QS EPS_DEFAULT 1.0E-12 &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 3.0E-7 MAX_SCF 50 + SCF_GUESS ATOMIC &DIAGONALIZATION - ALGORITHM STANDARD + ALGORITHM STANDARD &END DIAGONALIZATION &END SCF &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &END XC - &PRINT - &MO_CUBES - NHOMO 4 - NLUMO 4 - WRITE_CUBE .FALSE. - &END - &WFN_MIX - ! replace HOMO with an orthonormal linear combination of lumo and lumo+1 - &UPDATE - RESULT_MO_INDEX 1 - RESULT_SPIN_INDEX ALPHA - RESULT_SCALE 0.0 - - ORIG_MO_INDEX 1 - ORIG_SPIN_INDEX ALPHA - ORIG_SCALE .70710678118654752440 - - ORIG_TYPE VIRTUAL - &END - &UPDATE - RESULT_MO_INDEX 1 - RESULT_SPIN_INDEX ALPHA - RESULT_SCALE 1.0 - - ORIG_MO_INDEX 2 - ORIG_SPIN_INDEX ALPHA - ORIG_SCALE .70710678118654752440 - - ORIG_TYPE VIRTUAL - &END - &END - &END &END DFT &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-BLYP @@ -73,8 +75,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_wfn_mix0 - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-rtp-3/wfn_mix_1.inp b/tests/QS/regtest-rtp-3/wfn_mix_1.inp index 671d88fc6e..6e8bf50d19 100644 --- a/tests/QS/regtest-rtp-3/wfn_mix_1.inp +++ b/tests/QS/regtest-rtp-3/wfn_mix_1.inp @@ -1,5 +1,10 @@ -#CPQA DEPENDS wfn_mix_0.inp +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O_wfn_mix0 + RUN_TYPE ENERGY_FORCE +&END GLOBAL +#CPQA DEPENDS wfn_mix_0.inp &FORCE_EVAL METHOD Quickstep &DFT @@ -8,6 +13,33 @@ &MGRID CUTOFF 280 &END MGRID + &PRINT + &MO_CUBES + NHOMO 4 + NLUMO 4 + WRITE_CUBE .FALSE. + &END MO_CUBES + &WFN_MIX + &UPDATE + ORIG_MO_INDEX 1 + ORIG_SCALE .70710678118654752440 + ORIG_SPIN_INDEX ALPHA + ORIG_TYPE VIRTUAL + RESULT_MO_INDEX 1 + RESULT_SCALE 0.0 + RESULT_SPIN_INDEX ALPHA + &END UPDATE + &UPDATE + ORIG_MO_INDEX 2 + ORIG_SCALE .70710678118654752440 + ORIG_SPIN_INDEX ALPHA + ORIG_TYPE VIRTUAL + RESULT_MO_INDEX 1 + RESULT_SCALE 1.0 + RESULT_SPIN_INDEX ALPHA + &END UPDATE + &END WFN_MIX + &END PRINT &QS EPS_DEFAULT 1.0E-12 &END QS @@ -17,53 +49,22 @@ MAX_SCF 1 SCF_GUESS RESTART &DIAGONALIZATION - ALGORITHM STANDARD + ALGORITHM STANDARD &END DIAGONALIZATION &END SCF &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &END XC - &PRINT - &MO_CUBES - NHOMO 4 - NLUMO 4 - WRITE_CUBE .FALSE. - &END - &WFN_MIX - &UPDATE - RESULT_MO_INDEX 1 - RESULT_SPIN_INDEX ALPHA - RESULT_SCALE 0.0 - - ORIG_MO_INDEX 1 - ORIG_SPIN_INDEX ALPHA - ORIG_SCALE .70710678118654752440 - - ORIG_TYPE VIRTUAL - &END - &UPDATE - RESULT_MO_INDEX 1 - RESULT_SPIN_INDEX ALPHA - RESULT_SCALE 1.0 - - ORIG_MO_INDEX 2 - ORIG_SPIN_INDEX ALPHA - ORIG_SCALE .70710678118654752440 - - ORIG_TYPE VIRTUAL - &END - &END - &END &END DFT &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-BLYP @@ -75,8 +76,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_wfn_mix0 - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-rtp-3/wfn_mix_2.inp b/tests/QS/regtest-rtp-3/wfn_mix_2.inp index 444682f4e7..209f0c57df 100644 --- a/tests/QS/regtest-rtp-3/wfn_mix_2.inp +++ b/tests/QS/regtest-rtp-3/wfn_mix_2.inp @@ -1,64 +1,70 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT wfn_mix_2 + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL LSD + POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 280 &END MGRID + &PRINT + &MO_CUBES + NHOMO 4 + NLUMO 4 + WRITE_CUBE .FALSE. + &END MO_CUBES + &WFN_MIX + ! replace HOMO with an orthonormal linear combination of lumo and lumo+1 + &UPDATE + ORIG_MO_INDEX 1 + ORIG_SCALE .70710678118654752440 + ORIG_SPIN_INDEX BETA + ORIG_TYPE VIRTUAL + RESULT_MO_INDEX 1 + RESULT_SCALE 0.0 + RESULT_SPIN_INDEX ALPHA + &END UPDATE + &UPDATE + ORIG_MO_INDEX 2 + ORIG_SCALE .70710678118654752440 + ORIG_SPIN_INDEX BETA + ORIG_TYPE VIRTUAL + RESULT_MO_INDEX 1 + RESULT_SCALE 1.0 + RESULT_SPIN_INDEX ALPHA + &END UPDATE + &END WFN_MIX + &END PRINT &QS EPS_DEFAULT 1.0E-12 &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 3.0E-7 MAX_SCF 50 + SCF_GUESS ATOMIC &DIAGONALIZATION - ALGORITHM STANDARD + ALGORITHM STANDARD &END DIAGONALIZATION &END SCF &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &END XC - &PRINT - &MO_CUBES - NHOMO 4 - NLUMO 4 - WRITE_CUBE .FALSE. - &END - &WFN_MIX - ! replace HOMO with an orthonormal linear combination of lumo and lumo+1 - &UPDATE - RESULT_MO_INDEX 1 - RESULT_SPIN_INDEX ALPHA - RESULT_SCALE 0.0 - ORIG_MO_INDEX 1 - ORIG_SPIN_INDEX BETA - ORIG_SCALE .70710678118654752440 - ORIG_TYPE VIRTUAL - &END - &UPDATE - RESULT_MO_INDEX 1 - RESULT_SPIN_INDEX ALPHA - RESULT_SCALE 1.0 - ORIG_MO_INDEX 2 - ORIG_SPIN_INDEX BETA - ORIG_SCALE .70710678118654752440 - ORIG_TYPE VIRTUAL - &END - &END - &END &END DFT &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-BLYP @@ -70,8 +76,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT wfn_mix_2 - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-rtp-3/wfn_mix_3.inp b/tests/QS/regtest-rtp-3/wfn_mix_3.inp index 39abf816b6..25afbef2a0 100644 --- a/tests/QS/regtest-rtp-3/wfn_mix_3.inp +++ b/tests/QS/regtest-rtp-3/wfn_mix_3.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O_wfn_mix3 + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -6,51 +12,49 @@ &MGRID CUTOFF 280 &END MGRID + &PRINT + &MO_CUBES + NHOMO 4 + NLUMO 4 + WRITE_CUBE .FALSE. + &END MO_CUBES + &WFN_MIX + ! replace HOMO with an orthonormal linear combination of homo and homo-1 + &UPDATE + ORIG_MO_INDEX 2 + ORIG_SCALE .70710678118654752440 + ORIG_SPIN_INDEX ALPHA + ORIG_TYPE OCCUPIED + RESULT_MO_INDEX 1 + RESULT_SCALE 0.0 + RESULT_SPIN_INDEX ALPHA + &END UPDATE + &END WFN_MIX + &END PRINT &QS EPS_DEFAULT 1.0E-12 &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 3.0E-7 MAX_SCF 50 + SCF_GUESS ATOMIC &DIAGONALIZATION - ALGORITHM STANDARD + ALGORITHM STANDARD &END DIAGONALIZATION &END SCF &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &END XC - &PRINT - &MO_CUBES - NHOMO 4 - NLUMO 4 - WRITE_CUBE .FALSE. - &END - &WFN_MIX - ! replace HOMO with an orthonormal linear combination of homo and homo-1 - &UPDATE - RESULT_MO_INDEX 1 - RESULT_SPIN_INDEX ALPHA - RESULT_SCALE 0.0 - - ORIG_MO_INDEX 2 - ORIG_SPIN_INDEX ALPHA - ORIG_SCALE .70710678118654752440 - - ORIG_TYPE OCCUPIED - &END - &END - &END &END DFT &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-BLYP @@ -62,8 +66,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_wfn_mix3 - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-rtp-3/wfn_mix_4.inp b/tests/QS/regtest-rtp-3/wfn_mix_4.inp index 5a4f7545ea..02f4afbb93 100644 --- a/tests/QS/regtest-rtp-3/wfn_mix_4.inp +++ b/tests/QS/regtest-rtp-3/wfn_mix_4.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O_wfn_mix3 + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -6,52 +12,50 @@ &MGRID CUTOFF 280 &END MGRID + &PRINT + &MO_CUBES + NHOMO 4 + NLUMO 4 + WRITE_CUBE .FALSE. + &END MO_CUBES + &WFN_MIX + ! replace HOMO with an orthonormal linear combination of homo and homo-1 + &UPDATE + ORIG_EXT_FILE_NAME H2O_wfn_mix3-RESTART.wfn + ORIG_MO_INDEX 2 + ORIG_SCALE .70710678118654752440 + ORIG_SPIN_INDEX ALPHA + ORIG_TYPE EXTERNAL + RESULT_MO_INDEX 1 + RESULT_SCALE 0.0 + RESULT_SPIN_INDEX ALPHA + &END UPDATE + &END WFN_MIX + &END PRINT &QS EPS_DEFAULT 1.0E-12 &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 3.0E-7 MAX_SCF 50 + SCF_GUESS ATOMIC &DIAGONALIZATION - ALGORITHM STANDARD + ALGORITHM STANDARD &END DIAGONALIZATION &END SCF &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &END XC - &PRINT - &MO_CUBES - NHOMO 4 - NLUMO 4 - WRITE_CUBE .FALSE. - &END - &WFN_MIX - ! replace HOMO with an orthonormal linear combination of homo and homo-1 - &UPDATE - RESULT_MO_INDEX 1 - RESULT_SPIN_INDEX ALPHA - RESULT_SCALE 0.0 - - ORIG_MO_INDEX 2 - ORIG_SPIN_INDEX ALPHA - ORIG_SCALE .70710678118654752440 - - ORIG_TYPE EXTERNAL - ORIG_EXT_FILE_NAME H2O_wfn_mix3-RESTART.wfn - &END - &END - &END &END DFT &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-BLYP @@ -63,8 +67,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_wfn_mix3 - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-rtp-3/wfn_mix_loc-0.inp b/tests/QS/regtest-rtp-3/wfn_mix_loc-0.inp index ba874c966a..c30a8f1740 100644 --- a/tests/QS/regtest-rtp-3/wfn_mix_loc-0.inp +++ b/tests/QS/regtest-rtp-3/wfn_mix_loc-0.inp @@ -1,69 +1,73 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT mix_loc + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - LSD BASIS_SET_FILE_NAME BASIS_SET + LSD POTENTIAL_FILE_NAME POTENTIAL + &LOCALIZE + EPS_LOCALIZATION 1.0E-10 + LIST_UNOCCUPIED 1..4 + METHOD CRAZY + STATES UNOCCUPIED + &PRINT + &MOLECULAR_STATES + &END MOLECULAR_STATES + &WANNIER_CENTERS + &END WANNIER_CENTERS + &END PRINT + &END LOCALIZE &MGRID CUTOFF 150 &END MGRID + &PRINT + &MO_CUBES + NHOMO 4 + NLUMO 4 + WRITE_CUBE .FALSE. + &END MO_CUBES + &WFN_MIX + ! replace HOMO with an orthonormal linear combination of lumo and lumo+1 + &UPDATE + ORIG_MO_INDEX 1 + ORIG_SCALE 1.000000000000000000000 + ORIG_SPIN_INDEX ALPHA + ORIG_TYPE VIRTUAL + RESULT_MO_INDEX 1 + RESULT_SCALE 0.0 + RESULT_SPIN_INDEX ALPHA + &END UPDATE + &END WFN_MIX + &END PRINT &QS EPS_DEFAULT 1.0E-12 &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 3.0E-7 MAX_SCF 50 + SCF_GUESS ATOMIC &DIAGONALIZATION - ALGORITHM STANDARD + ALGORITHM STANDARD &END DIAGONALIZATION &END SCF &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &END XC - &LOCALIZE - METHOD CRAZY - EPS_LOCALIZATION 1.0E-10 - STATES UNOCCUPIED - LIST_UNOCCUPIED 1..4 - &PRINT - &WANNIER_CENTERS - &END - &MOLECULAR_STATES - &END - &END - &END - &PRINT - &MO_CUBES - NHOMO 4 - NLUMO 4 - WRITE_CUBE .FALSE. - &END - &WFN_MIX - ! replace HOMO with an orthonormal linear combination of lumo and lumo+1 - &UPDATE - RESULT_MO_INDEX 1 - RESULT_SPIN_INDEX ALPHA - RESULT_SCALE 0.0 - - ORIG_MO_INDEX 1 - ORIG_SPIN_INDEX ALPHA - ORIG_SCALE 1.000000000000000000000 - - ORIG_TYPE VIRTUAL - &END - &END - &END &END DFT &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-GTH-BLYP @@ -75,8 +79,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT mix_loc - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-rtp-3/wfn_mix_loc-1.inp b/tests/QS/regtest-rtp-3/wfn_mix_loc-1.inp index 694ac7474b..cbc894657f 100644 --- a/tests/QS/regtest-rtp-3/wfn_mix_loc-1.inp +++ b/tests/QS/regtest-rtp-3/wfn_mix_loc-1.inp @@ -1,67 +1,80 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT mix_loc_rtp + RUN_TYPE RT_PROPAGATION +&END GLOBAL + +&MOTION + &MD + STEPS 3 + TIMESTEP [au_t] 0.2 + &END MD +&END MOTION + #CPQA DEPENDS wfn_mix_loc-0.inp &FORCE_EVAL METHOD Quickstep &DFT - LSD BASIS_SET_FILE_NAME BASIS_SET + LSD POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME mix_loc-RESTART.wfn - &REAL_TIME_PROPAGATION - MAX_ITER 6 - MAT_EXP ARNOLDI - EXP_ACCURACY 1.0E-9 - EPS_ITER 1.0E-9 - PROPAGATOR ETRS - INITIAL_WFN RESTART_WFN - &END + &LOCALIZE + EPS_LOCALIZATION 1.0E-10 + LIST_UNOCCUPIED 1..4 + METHOD CRAZY + STATES UNOCCUPIED + &PRINT + &MOLECULAR_STATES + &END MOLECULAR_STATES + &WANNIER_CENTERS + &END WANNIER_CENTERS + &END PRINT + &END LOCALIZE &MGRID CUTOFF 150 &END MGRID + &PRINT + &E_DENSITY_CUBE + &END E_DENSITY_CUBE + &MO_CUBES + NHOMO 4 + NLUMO 4 + WRITE_CUBE .FALSE. + &END MO_CUBES + &END PRINT &QS EPS_DEFAULT 1.0E-12 &END QS + &REAL_TIME_PROPAGATION + EPS_ITER 1.0E-9 + EXP_ACCURACY 1.0E-9 + INITIAL_WFN RESTART_WFN + MAT_EXP ARNOLDI + MAX_ITER 6 + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &SCF - SCF_GUESS ATOMIC EPS_SCF 3.0E-7 MAX_SCF 50 + SCF_GUESS ATOMIC &DIAGONALIZATION - ALGORITHM STANDARD + ALGORITHM STANDARD &END DIAGONALIZATION &END SCF &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &END XC - &LOCALIZE - METHOD CRAZY - EPS_LOCALIZATION 1.0E-10 - STATES UNOCCUPIED - LIST_UNOCCUPIED 1..4 - &PRINT - &WANNIER_CENTERS - &END - &MOLECULAR_STATES - &END - &END - &END - &PRINT - &E_DENSITY_CUBE - &END - &MO_CUBES - NHOMO 4 - NLUMO 4 - WRITE_CUBE .FALSE. - &END - &END &END DFT &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-GTH-BLYP @@ -73,14 +86,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT mix_loc_rtp - RUN_TYPE RT_PROPAGATION - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - STEPS 3 - TIMESTEP [au_t] 0.2 - &END -&END diff --git a/tests/QS/regtest-rtp-3/wfn_mix_loc-2.inp b/tests/QS/regtest-rtp-3/wfn_mix_loc-2.inp index 61cfcf22ec..0f7cf946fb 100644 --- a/tests/QS/regtest-rtp-3/wfn_mix_loc-2.inp +++ b/tests/QS/regtest-rtp-3/wfn_mix_loc-2.inp @@ -1,82 +1,93 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT mix_loc_rtp + RUN_TYPE RT_PROPAGATION +&END GLOBAL + +&MOTION + &MD + STEPS 3 + TIMESTEP [au_t] 0.2 + &END MD +&END MOTION + #CPQA DEPENDS wfn_mix_loc-0.inp &FORCE_EVAL METHOD Quickstep &DFT - LSD BASIS_SET_FILE_NAME BASIS_SET + LSD POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME mix_loc-RESTART.wfn - &REAL_TIME_PROPAGATION - MAX_ITER 6 - MAT_EXP ARNOLDI - EXP_ACCURACY 1.0E-9 - EPS_ITER 1.0E-9 - PROPAGATOR ETRS - INITIAL_WFN RESTART_WFN - APPLY_WFN_MIX_INIT_RESTART .TRUE. - &END + &LOCALIZE + EPS_LOCALIZATION 1.0E-10 + LIST_UNOCCUPIED 1..4 + METHOD CRAZY + STATES UNOCCUPIED + &PRINT + &MOLECULAR_STATES + &END MOLECULAR_STATES + &WANNIER_CENTERS + &END WANNIER_CENTERS + &END PRINT + &END LOCALIZE &MGRID CUTOFF 150 &END MGRID + &PRINT + &E_DENSITY_CUBE + &END E_DENSITY_CUBE + &MO_CUBES + NHOMO 4 + NLUMO 4 + WRITE_CUBE .FALSE. + &END MO_CUBES + &WFN_MIX + ! replace HOMO with an orthonormal linear combination of homo and homo-1 + &UPDATE + ORIG_MO_INDEX 2 + ORIG_SCALE 0.7071067 + ORIG_SPIN_INDEX ALPHA + ORIG_TYPE OCCUPIED + RESULT_MO_INDEX 1 + RESULT_SCALE 0.7071067 + RESULT_SPIN_INDEX ALPHA + &END UPDATE + &END WFN_MIX + &END PRINT &QS EPS_DEFAULT 1.0E-12 &END QS + &REAL_TIME_PROPAGATION + APPLY_WFN_MIX_INIT_RESTART .TRUE. + EPS_ITER 1.0E-9 + EXP_ACCURACY 1.0E-9 + INITIAL_WFN RESTART_WFN + MAT_EXP ARNOLDI + MAX_ITER 6 + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &SCF - SCF_GUESS ATOMIC EPS_SCF 3.0E-7 MAX_SCF 50 + SCF_GUESS ATOMIC &DIAGONALIZATION - ALGORITHM STANDARD + ALGORITHM STANDARD &END DIAGONALIZATION &END SCF &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &END XC - &LOCALIZE - METHOD CRAZY - EPS_LOCALIZATION 1.0E-10 - STATES UNOCCUPIED - LIST_UNOCCUPIED 1..4 - &PRINT - &WANNIER_CENTERS - &END - &MOLECULAR_STATES - &END - &END - &END - &PRINT - &E_DENSITY_CUBE - &END - &MO_CUBES - NHOMO 4 - NLUMO 4 - WRITE_CUBE .FALSE. - &END - &WFN_MIX - ! replace HOMO with an orthonormal linear combination of homo and homo-1 - &UPDATE - RESULT_MO_INDEX 1 - RESULT_SPIN_INDEX ALPHA - RESULT_SCALE 0.7071067 - - ORIG_MO_INDEX 2 - ORIG_SPIN_INDEX ALPHA - ORIG_SCALE 0.7071067 - - ORIG_TYPE OCCUPIED - &END - &END - &END &END DFT &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-GTH-BLYP @@ -88,14 +99,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT mix_loc_rtp - RUN_TYPE RT_PROPAGATION - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - STEPS 3 - TIMESTEP [au_t] 0.2 - &END -&END diff --git a/tests/QS/regtest-rtp-3/wfn_mix_loc-3.inp b/tests/QS/regtest-rtp-3/wfn_mix_loc-3.inp index d3e5c97a0a..9cc94d0121 100644 --- a/tests/QS/regtest-rtp-3/wfn_mix_loc-3.inp +++ b/tests/QS/regtest-rtp-3/wfn_mix_loc-3.inp @@ -1,83 +1,94 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT mix_loc_rtp + RUN_TYPE RT_PROPAGATION +&END GLOBAL + +&MOTION + &MD + STEPS 3 + TIMESTEP [au_t] 0.2 + &END MD +&END MOTION + #CPQA DEPENDS wfn_mix_loc-0.inp &FORCE_EVAL METHOD Quickstep &DFT - LSD BASIS_SET_FILE_NAME BASIS_SET + LSD POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME mix_loc-RESTART.wfn - &REAL_TIME_PROPAGATION - MAX_ITER 6 - MAT_EXP ARNOLDI - EXP_ACCURACY 1.0E-9 - EPS_ITER 1.0E-9 - PROPAGATOR ETRS - INITIAL_WFN RESTART_WFN - APPLY_WFN_MIX_INIT_RESTART .TRUE. - &END + &LOCALIZE + EPS_LOCALIZATION 1.0E-10 + LIST_UNOCCUPIED 1..4 + METHOD CRAZY + STATES UNOCCUPIED + &PRINT + &MOLECULAR_STATES + &END MOLECULAR_STATES + &WANNIER_CENTERS + &END WANNIER_CENTERS + &END PRINT + &END LOCALIZE &MGRID CUTOFF 150 &END MGRID + &PRINT + &E_DENSITY_CUBE + &END E_DENSITY_CUBE + &MO_CUBES + NHOMO 4 + NLUMO 4 + WRITE_CUBE .FALSE. + &END MO_CUBES + &WFN_MIX + ! replace HOMO with an orthonormal linear combination of homo and homo-1 + &UPDATE + ORIG_EXT_FILE_NAME mix_loc-RESTART.wfn + ORIG_MO_INDEX 2 + ORIG_SCALE 0.7071067 + ORIG_SPIN_INDEX ALPHA + ORIG_TYPE EXTERNAL + RESULT_MO_INDEX 1 + RESULT_SCALE 0.7071067 + RESULT_SPIN_INDEX ALPHA + &END UPDATE + &END WFN_MIX + &END PRINT &QS EPS_DEFAULT 1.0E-12 &END QS + &REAL_TIME_PROPAGATION + APPLY_WFN_MIX_INIT_RESTART .TRUE. + EPS_ITER 1.0E-9 + EXP_ACCURACY 1.0E-9 + INITIAL_WFN RESTART_WFN + MAT_EXP ARNOLDI + MAX_ITER 6 + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &SCF - SCF_GUESS ATOMIC EPS_SCF 3.0E-7 MAX_SCF 50 + SCF_GUESS ATOMIC &DIAGONALIZATION - ALGORITHM STANDARD + ALGORITHM STANDARD &END DIAGONALIZATION &END SCF &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &END XC - &LOCALIZE - METHOD CRAZY - EPS_LOCALIZATION 1.0E-10 - STATES UNOCCUPIED - LIST_UNOCCUPIED 1..4 - &PRINT - &WANNIER_CENTERS - &END - &MOLECULAR_STATES - &END - &END - &END - &PRINT - &E_DENSITY_CUBE - &END - &MO_CUBES - NHOMO 4 - NLUMO 4 - WRITE_CUBE .FALSE. - &END - &WFN_MIX - ! replace HOMO with an orthonormal linear combination of homo and homo-1 - &UPDATE - RESULT_MO_INDEX 1 - RESULT_SPIN_INDEX ALPHA - RESULT_SCALE 0.7071067 - - ORIG_MO_INDEX 2 - ORIG_SPIN_INDEX ALPHA - ORIG_SCALE 0.7071067 - - ORIG_TYPE EXTERNAL - ORIG_EXT_FILE_NAME mix_loc-RESTART.wfn - &END - &END - &END &END DFT &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-GTH-BLYP @@ -89,14 +100,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT mix_loc_rtp - RUN_TYPE RT_PROPAGATION - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - STEPS 3 - TIMESTEP [au_t] 0.2 - &END -&END diff --git a/tests/QS/regtest-rtp-3/wfn_mix_loc_mark-0.inp b/tests/QS/regtest-rtp-3/wfn_mix_loc_mark-0.inp index 39895b5c3f..77ae3426ae 100644 --- a/tests/QS/regtest-rtp-3/wfn_mix_loc_mark-0.inp +++ b/tests/QS/regtest-rtp-3/wfn_mix_loc_mark-0.inp @@ -1,72 +1,76 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT mix_loc_mark + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - LSD BASIS_SET_FILE_NAME BASIS_SET + LSD POTENTIAL_FILE_NAME POTENTIAL + &LOCALIZE + EPS_LOCALIZATION 1.0E-10 + LIST 1..4 + LIST_UNOCCUPIED 1..4 + METHOD CRAZY + STATES ALL + &PRINT + &MOLECULAR_STATES + MARK_STATES 1 2 + MARK_STATES 1 1 + &END MOLECULAR_STATES + &WANNIER_CENTERS + &END WANNIER_CENTERS + &END PRINT + &END LOCALIZE &MGRID CUTOFF 150 &END MGRID + &PRINT + &MO_CUBES + NHOMO 4 + NLUMO 4 + WRITE_CUBE .FALSE. + &END MO_CUBES + &WFN_MIX + ! replace HOMO with an orthonormal linear combination of lumo and lumo+1 + &UPDATE + ORIG_MARKED_STATE 1 + ORIG_SCALE 1.000000000000000000000 + ORIG_SPIN_INDEX ALPHA + ORIG_TYPE VIRTUAL + RESULT_MARKED_STATE 2 + RESULT_SCALE 0.0 + RESULT_SPIN_INDEX ALPHA + &END UPDATE + &END WFN_MIX + &END PRINT &QS EPS_DEFAULT 1.0E-12 &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 3.0E-7 MAX_SCF 50 + SCF_GUESS ATOMIC &DIAGONALIZATION - ALGORITHM STANDARD + ALGORITHM STANDARD &END DIAGONALIZATION &END SCF &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &END XC - &LOCALIZE - METHOD CRAZY - EPS_LOCALIZATION 1.0E-10 - STATES ALL - LIST 1..4 - LIST_UNOCCUPIED 1..4 - &PRINT - &WANNIER_CENTERS - &END - &MOLECULAR_STATES - MARK_STATES 1 2 - MARK_STATES 1 1 - &END - &END - &END - &PRINT - &MO_CUBES - NHOMO 4 - NLUMO 4 - WRITE_CUBE .FALSE. - &END - &WFN_MIX - ! replace HOMO with an orthonormal linear combination of lumo and lumo+1 - &UPDATE - RESULT_MARKED_STATE 2 - RESULT_SPIN_INDEX ALPHA - RESULT_SCALE 0.0 - - ORIG_MARKED_STATE 1 - ORIG_SPIN_INDEX ALPHA - ORIG_SCALE 1.000000000000000000000 - - ORIG_TYPE VIRTUAL - &END - &END - &END &END DFT &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-GTH-BLYP @@ -78,8 +82,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT mix_loc_mark - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-rtp-3/wfn_mix_loc_mark-1.inp b/tests/QS/regtest-rtp-3/wfn_mix_loc_mark-1.inp index 3242af58f1..baec689957 100644 --- a/tests/QS/regtest-rtp-3/wfn_mix_loc_mark-1.inp +++ b/tests/QS/regtest-rtp-3/wfn_mix_loc_mark-1.inp @@ -1,32 +1,44 @@ -#CPQA DEPENDS wfn_mix_loc_mark-0.inp +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT mix_loc_rtp + RUN_TYPE RT_PROPAGATION +&END GLOBAL +&MOTION + &MD + STEPS 2 + TIMESTEP [au_t] 0.2 + &END MD +&END MOTION + +#CPQA DEPENDS wfn_mix_loc_mark-0.inp &FORCE_EVAL METHOD Quickstep &DFT - LSD BASIS_SET_FILE_NAME BASIS_SET + LSD POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME mix_loc_mark-RESTART.wfn - &REAL_TIME_PROPAGATION - MAX_ITER 6 - MAT_EXP ARNOLDI - EXP_ACCURACY 1.0E-9 - EPS_ITER 1.0E-9 - PROPAGATOR ETRS - INITIAL_WFN RESTART_WFN - &END &MGRID CUTOFF 150 &END MGRID &QS EPS_DEFAULT 1.0E-12 &END QS + &REAL_TIME_PROPAGATION + EPS_ITER 1.0E-9 + EXP_ACCURACY 1.0E-9 + INITIAL_WFN RESTART_WFN + MAT_EXP ARNOLDI + MAX_ITER 6 + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &SCF - SCF_GUESS ATOMIC EPS_SCF 3.0E-7 MAX_SCF 50 + SCF_GUESS ATOMIC &DIAGONALIZATION - ALGORITHM STANDARD + ALGORITHM STANDARD &END DIAGONALIZATION &END SCF &XC @@ -39,9 +51,9 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-GTH-BLYP @@ -53,14 +65,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT mix_loc_rtp - RUN_TYPE RT_PROPAGATION - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - STEPS 2 - TIMESTEP [au_t] 0.2 - &END -&END diff --git a/tests/QS/regtest-rtp-4/H2O-delta-lenrep.inp b/tests/QS/regtest-rtp-4/H2O-delta-lenrep.inp index 5a5d80ec43..a8e76a2450 100644 --- a/tests/QS/regtest-rtp-4/H2O-delta-lenrep.inp +++ b/tests/QS/regtest-rtp-4/H2O-delta-lenrep.inp @@ -1,8 +1,16 @@ &GLOBAL - PROJECT H2O_rtp - RUN_TYPE RT_PROPAGATION PRINT_LEVEL LOW + PROJECT H2O_rtp + RUN_TYPE RT_PROPAGATION &END GLOBAL + +&MOTION + &MD + STEPS 2 + TIMESTEP [au_t] 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -16,8 +24,27 @@ PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON + &PRINT + &MOMENTS + PERIODIC .FALSE. + ! FILENAME dipole + &END MOMENTS + &END PRINT &QS &END QS + &REAL_TIME_PROPAGATION + APPLY_DELTA_PULSE T + DELTA_PULSE_DIRECTION 1 0 0 + DELTA_PULSE_SCALE 0.001 + EPS_ITER 1.0E-9 + EXP_ACCURACY 1.0E-10 + INITIAL_WFN SCF_WFN ! RT_RESTART + LEN_REP T + MAT_EXP PADE + MAX_ITER 50 + PERIODIC .TRUE. + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &SCF MAX_SCF 20 SCF_GUESS ATOMIC @@ -26,39 +53,16 @@ &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &REAL_TIME_PROPAGATION - APPLY_DELTA_PULSE T - LEN_REP T - DELTA_PULSE_DIRECTION 1 0 0 - DELTA_PULSE_SCALE 0.001 - PERIODIC .TRUE. - MAX_ITER 50 - MAT_EXP PADE - EXP_ACCURACY 1.0E-10 - EPS_ITER 1.0E-9 - PROPAGATOR ETRS - INITIAL_WFN SCF_WFN ! RT_RESTART - &END - &PRINT - &MOMENTS - PERIODIC .FALSE. - ! FILENAME dipole - &END - &END &END DFT &SUBSYS &CELL ABC 7 7 7 PERIODIC NONE &END CELL - &TOPOLOGY - &CENTER_COORDINATES - &END CENTER_COORDINATES - &END TOPOLOGY &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-MOLOPT-GTH @@ -68,15 +72,13 @@ BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - STEPS 2 - TIMESTEP [au_t] 0.1 - &END -&END MOTION + !&EXT_RESTART ! RESTART_FILE_NAME H2O_rtp-1.restart -!&END - +!&END \ No newline at end of file diff --git a/tests/QS/regtest-rtp-4/H2O-delta-mag.inp b/tests/QS/regtest-rtp-4/H2O-delta-mag.inp index 120e139ecc..bcd8fd2536 100644 --- a/tests/QS/regtest-rtp-4/H2O-delta-mag.inp +++ b/tests/QS/regtest-rtp-4/H2O-delta-mag.inp @@ -1,8 +1,16 @@ &GLOBAL - PROJECT H2O_rtp - RUN_TYPE RT_PROPAGATION PRINT_LEVEL LOW + PROJECT H2O_rtp + RUN_TYPE RT_PROPAGATION &END GLOBAL + +&MOTION + &MD + STEPS 2 + TIMESTEP [au_t] 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -16,8 +24,27 @@ PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON + &PRINT + &MOMENTS + PERIODIC .FALSE. + ! FILENAME dipole + &END MOMENTS + &END PRINT &QS &END QS + &REAL_TIME_PROPAGATION + APPLY_DELTA_PULSE_MAG T + DELTA_PULSE_DIRECTION 1 0 0 + DELTA_PULSE_SCALE 0.001 + EPS_ITER 1.0E-9 + EXP_ACCURACY 1.0E-10 + GAUGE_ORIG COM + INITIAL_WFN SCF_WFN ! RT_RESTART + MAT_EXP PADE + MAX_ITER 50 + PERIODIC .TRUE. + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &SCF MAX_SCF 20 SCF_GUESS ATOMIC @@ -26,39 +53,16 @@ &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &REAL_TIME_PROPAGATION - APPLY_DELTA_PULSE_MAG T - GAUGE_ORIG COM - DELTA_PULSE_DIRECTION 1 0 0 - DELTA_PULSE_SCALE 0.001 - PERIODIC .TRUE. - MAX_ITER 50 - MAT_EXP PADE - EXP_ACCURACY 1.0E-10 - EPS_ITER 1.0E-9 - PROPAGATOR ETRS - INITIAL_WFN SCF_WFN ! RT_RESTART - &END - &PRINT - &MOMENTS - PERIODIC .FALSE. - ! FILENAME dipole - &END - &END &END DFT &SUBSYS &CELL ABC 7 7 7 PERIODIC NONE &END CELL - &TOPOLOGY - &CENTER_COORDINATES - &END CENTER_COORDINATES - &END TOPOLOGY &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-MOLOPT-GTH @@ -68,15 +72,13 @@ BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - STEPS 2 - TIMESTEP [au_t] 0.1 - &END -&END MOTION + !&EXT_RESTART ! RESTART_FILE_NAME H2O_rtp-1.restart -!&END - +!&END \ No newline at end of file diff --git a/tests/QS/regtest-rtp-4/H2O-delta-velrepr.inp b/tests/QS/regtest-rtp-4/H2O-delta-velrepr.inp index 057deacf66..a3c0508e98 100644 --- a/tests/QS/regtest-rtp-4/H2O-delta-velrepr.inp +++ b/tests/QS/regtest-rtp-4/H2O-delta-velrepr.inp @@ -1,8 +1,16 @@ &GLOBAL - PROJECT H2O_rtp - RUN_TYPE RT_PROPAGATION PRINT_LEVEL LOW + PROJECT H2O_rtp + RUN_TYPE RT_PROPAGATION &END GLOBAL + +&MOTION + &MD + STEPS 2 + TIMESTEP [au_t] 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -16,8 +24,30 @@ PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON + &PRINT + &MOMENTS low + COM_NL T + MAGNETIC T + MAX_MOMENT 2 + PERIODIC F + REFERENCE COM + VEL_REPRS T + &END MOMENTS + &END PRINT &QS &END QS + &REAL_TIME_PROPAGATION + APPLY_DELTA_PULSE T + DELTA_PULSE_DIRECTION 1 0 0 + DELTA_PULSE_SCALE 0.001 + EPS_ITER 1.0E-9 + EXP_ACCURACY 1.0E-10 + INITIAL_WFN SCF_WFN ! RT_RESTART + MAT_EXP PADE + MAX_ITER 50 + PERIODIC .TRUE. + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &SCF MAX_SCF 20 SCF_GUESS ATOMIC @@ -26,42 +56,16 @@ &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &REAL_TIME_PROPAGATION - APPLY_DELTA_PULSE T - DELTA_PULSE_DIRECTION 1 0 0 - DELTA_PULSE_SCALE 0.001 - PERIODIC .TRUE. - MAX_ITER 50 - MAT_EXP PADE - EXP_ACCURACY 1.0E-10 - EPS_ITER 1.0E-9 - PROPAGATOR ETRS - INITIAL_WFN SCF_WFN ! RT_RESTART - &END - &PRINT - &MOMENTS low - PERIODIC F - MAGNETIC T - MAX_MOMENT 2 - VEL_REPRS T - COM_NL T - REFERENCE COM - &END MOMENTS - &END &END DFT &SUBSYS &CELL ABC 7 7 7 PERIODIC NONE &END CELL - &TOPOLOGY - &CENTER_COORDINATES - &END CENTER_COORDINATES - &END TOPOLOGY &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-MOLOPT-GTH @@ -71,15 +75,13 @@ BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - STEPS 2 - TIMESTEP [au_t] 0.1 - &END -&END MOTION + !&EXT_RESTART ! RESTART_FILE_NAME H2O_rtp-1.restart -!&END - +!&END \ No newline at end of file diff --git a/tests/QS/regtest-rtp-4/H2O-vg.inp b/tests/QS/regtest-rtp-4/H2O-vg.inp index 107f892cef..0ca1d163ec 100644 --- a/tests/QS/regtest-rtp-4/H2O-vg.inp +++ b/tests/QS/regtest-rtp-4/H2O-vg.inp @@ -1,13 +1,32 @@ &GLOBAL - PROJECT H2O_rtp - RUN_TYPE RT_PROPAGATION PRINT_LEVEL LOW + PROJECT H2O_rtp + RUN_TYPE RT_PROPAGATION &END GLOBAL + +&MOTION + &MD + STEPS 2 + TIMESTEP [au_t] 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL + &EFIELD + ENVELOP CONSTANT + #Equivalent to a pulse scale of 0.001 with this cell size (7 7 7) + INTENSITY 7.917741E+11 + POLARISATION 1 0 0 + WAVELENGTH [nm] 1000 + &CONSTANT_ENV + END_STEP 1 + START_STEP 0 + &END CONSTANT_ENV + &END EFIELD !RESTART_FILE_NAME H2O_rtp-RESTART.rtpwfn &MGRID CUTOFF 200 @@ -16,8 +35,24 @@ PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON + &PRINT + &MOMENTS + PERIODIC .FALSE. + ! FILENAME dipole + &END MOMENTS + &END PRINT &QS &END QS + &REAL_TIME_PROPAGATION + EPS_ITER 1.0E-9 + EXP_ACCURACY 1.0E-10 + INITIAL_WFN SCF_WFN ! RT_RESTART + MAT_EXP PADE + MAX_ITER 50 + PROPAGATOR ETRS + VELOCITY_GAUGE T + VG_COM_NL T + &END REAL_TIME_PROPAGATION &SCF MAX_SCF 20 SCF_GUESS ATOMIC @@ -26,47 +61,16 @@ &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &REAL_TIME_PROPAGATION - VELOCITY_GAUGE T - VG_COM_NL T - MAX_ITER 50 - MAT_EXP PADE - EXP_ACCURACY 1.0E-10 - EPS_ITER 1.0E-9 - PROPAGATOR ETRS - INITIAL_WFN SCF_WFN ! RT_RESTART - &END - &EFIELD - #Equivalent to a pulse scale of 0.001 with this cell size (7 7 7) - INTENSITY 7.917741E+11 - POLARISATION 1 0 0 - ENVELOP CONSTANT - WAVELENGTH [nm] 1000 - &CONSTANT_ENV - START_STEP 0 - END_STEP 1 - &END CONSTANT_ENV - &END EFIELD - &PRINT - &MOMENTS - PERIODIC .FALSE. - ! FILENAME dipole - &END - &END &END DFT &SUBSYS &CELL ABC 7 7 7 PERIODIC NONE &END CELL - &TOPOLOGY - &CENTER_COORDINATES - &END CENTER_COORDINATES - &END TOPOLOGY &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-MOLOPT-GTH @@ -76,15 +80,13 @@ BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - STEPS 2 - TIMESTEP [au_t] 0.1 - &END -&END MOTION + !&EXT_RESTART ! RESTART_FILE_NAME H2O_rtp-1.restart -!&END - +!&END \ No newline at end of file diff --git a/tests/QS/regtest-rtp-5/H2O-charged-dens-pulse-1.inp b/tests/QS/regtest-rtp-5/H2O-charged-dens-pulse-1.inp index 82b42332a2..8c570af42c 100644 --- a/tests/QS/regtest-rtp-5/H2O-charged-dens-pulse-1.inp +++ b/tests/QS/regtest-rtp-5/H2O-charged-dens-pulse-1.inp @@ -1,20 +1,42 @@ &GLOBAL - PROJECT H2O_dens_charged - RUN_TYPE RT_PROPAGATION PRINT_LEVEL LOW + PROJECT H2O_dens_charged + RUN_TYPE RT_PROPAGATION &END GLOBAL + +&MOTION + &MD + STEPS 2 + TIMESTEP [au_t] 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - UKS - CHARGE +1 BASIS_SET_FILE_NAME BASIS_MOLOPT + CHARGE +1 POTENTIAL_FILE_NAME POTENTIAL + UKS &MGRID CUTOFF 200 &END MGRID &QS &END QS + &REAL_TIME_PROPAGATION + APPLY_DELTA_PULSE + COM_NL .FALSE. + DELTA_PULSE_DIRECTION 1 0 0 + DELTA_PULSE_SCALE 0.1 + DENSITY_PROPAGATION .TRUE. + EPS_ITER 1.0E-8 + EXP_ACCURACY 1.0E-8 + INITIAL_WFN SCF_WFN ! RT_RESTART + MAT_EXP TAYLOR + MAX_ITER 50 + PERIODIC .FALSE. + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &SCF MAX_SCF 20 SCF_GUESS ATOMIC @@ -23,20 +45,6 @@ &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &REAL_TIME_PROPAGATION - APPLY_DELTA_PULSE - DELTA_PULSE_DIRECTION 1 0 0 - DELTA_PULSE_SCALE 0.1 - PERIODIC .FALSE. - COM_NL .FALSE. - MAX_ITER 50 - MAT_EXP TAYLOR - DENSITY_PROPAGATION .TRUE. - EXP_ACCURACY 1.0E-8 - EPS_ITER 1.0E-8 - PROPAGATOR ETRS - INITIAL_WFN SCF_WFN ! RT_RESTART - &END &END DFT &SUBSYS &CELL @@ -44,9 +52,9 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-MOLOPT-GTH @@ -58,13 +66,7 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - STEPS 2 - TIMESTEP [au_t] 0.1 - &END -&END MOTION + !&EXT_RESTART ! RESTART_FILE_NAME H2O_rtp-1.restart -!&END - +!&END \ No newline at end of file diff --git a/tests/QS/regtest-rtp-5/H2O-charged-dens-pulse-2.inp b/tests/QS/regtest-rtp-5/H2O-charged-dens-pulse-2.inp index 43f50f692c..b5cdf61aff 100644 --- a/tests/QS/regtest-rtp-5/H2O-charged-dens-pulse-2.inp +++ b/tests/QS/regtest-rtp-5/H2O-charged-dens-pulse-2.inp @@ -1,20 +1,42 @@ &GLOBAL - PROJECT H2O_mo - RUN_TYPE RT_PROPAGATION PRINT_LEVEL LOW + PROJECT H2O_mo + RUN_TYPE RT_PROPAGATION &END GLOBAL + +&MOTION + &MD + STEPS 2 + TIMESTEP [au_t] 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - UKS - CHARGE +1 BASIS_SET_FILE_NAME BASIS_MOLOPT + CHARGE +1 POTENTIAL_FILE_NAME POTENTIAL + UKS &MGRID CUTOFF 200 &END MGRID &QS &END QS + &REAL_TIME_PROPAGATION + APPLY_DELTA_PULSE + COM_NL .FALSE. + DELTA_PULSE_DIRECTION 1 0 0 + DELTA_PULSE_SCALE 0.1 + DENSITY_PROPAGATION .TRUE. + EPS_ITER 1.0E-8 + EXP_ACCURACY 1.0E-8 + INITIAL_WFN SCF_WFN ! RT_RESTART + MAT_EXP TAYLOR + MAX_ITER 50 + PERIODIC .TRUE. + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &SCF MAX_SCF 20 SCF_GUESS ATOMIC @@ -23,20 +45,6 @@ &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &REAL_TIME_PROPAGATION - APPLY_DELTA_PULSE - DELTA_PULSE_DIRECTION 1 0 0 - DELTA_PULSE_SCALE 0.1 - PERIODIC .TRUE. - COM_NL .FALSE. - MAX_ITER 50 - MAT_EXP TAYLOR - DENSITY_PROPAGATION .TRUE. - EXP_ACCURACY 1.0E-8 - EPS_ITER 1.0E-8 - PROPAGATOR ETRS - INITIAL_WFN SCF_WFN ! RT_RESTART - &END &END DFT &SUBSYS &CELL @@ -44,9 +52,9 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-MOLOPT-GTH @@ -58,13 +66,7 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - STEPS 2 - TIMESTEP [au_t] 0.1 - &END -&END MOTION + !&EXT_RESTART ! RESTART_FILE_NAME H2O_rtp-1.restart -!&END - +!&END \ No newline at end of file diff --git a/tests/QS/regtest-rtp-5/H2O-charged-dens-pulse-3.inp b/tests/QS/regtest-rtp-5/H2O-charged-dens-pulse-3.inp index 15aeed1b02..79afeb5113 100644 --- a/tests/QS/regtest-rtp-5/H2O-charged-dens-pulse-3.inp +++ b/tests/QS/regtest-rtp-5/H2O-charged-dens-pulse-3.inp @@ -1,20 +1,42 @@ &GLOBAL - PROJECT H2O_mo - RUN_TYPE RT_PROPAGATION PRINT_LEVEL LOW + PROJECT H2O_mo + RUN_TYPE RT_PROPAGATION &END GLOBAL + +&MOTION + &MD + STEPS 2 + TIMESTEP [au_t] 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - UKS - CHARGE +1 BASIS_SET_FILE_NAME BASIS_MOLOPT + CHARGE +1 POTENTIAL_FILE_NAME POTENTIAL + UKS &MGRID CUTOFF 200 &END MGRID &QS &END QS + &REAL_TIME_PROPAGATION + APPLY_DELTA_PULSE + COM_NL .TRUE. + DELTA_PULSE_DIRECTION 1 0 0 + DELTA_PULSE_SCALE 0.1 + DENSITY_PROPAGATION .TRUE. + EPS_ITER 1.0E-8 + EXP_ACCURACY 1.0E-8 + INITIAL_WFN SCF_WFN ! RT_RESTART + MAT_EXP TAYLOR + MAX_ITER 50 + PERIODIC .TRUE. + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &SCF MAX_SCF 20 SCF_GUESS ATOMIC @@ -23,20 +45,6 @@ &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &REAL_TIME_PROPAGATION - APPLY_DELTA_PULSE - DELTA_PULSE_DIRECTION 1 0 0 - DELTA_PULSE_SCALE 0.1 - PERIODIC .TRUE. - COM_NL .TRUE. - MAX_ITER 50 - MAT_EXP TAYLOR - DENSITY_PROPAGATION .TRUE. - EXP_ACCURACY 1.0E-8 - EPS_ITER 1.0E-8 - PROPAGATOR ETRS - INITIAL_WFN SCF_WFN ! RT_RESTART - &END &END DFT &SUBSYS &CELL @@ -44,9 +52,9 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-MOLOPT-GTH @@ -58,13 +66,7 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - STEPS 2 - TIMESTEP [au_t] 0.1 - &END -&END MOTION + !&EXT_RESTART ! RESTART_FILE_NAME H2O_rtp-1.restart -!&END - +!&END \ No newline at end of file diff --git a/tests/QS/regtest-rtp-5/H2O-charged-dens-pulse-4.inp b/tests/QS/regtest-rtp-5/H2O-charged-dens-pulse-4.inp index d68114daeb..169bae8c9e 100644 --- a/tests/QS/regtest-rtp-5/H2O-charged-dens-pulse-4.inp +++ b/tests/QS/regtest-rtp-5/H2O-charged-dens-pulse-4.inp @@ -1,20 +1,42 @@ &GLOBAL - PROJECT H2O_mo - RUN_TYPE RT_PROPAGATION PRINT_LEVEL LOW + PROJECT H2O_mo + RUN_TYPE RT_PROPAGATION &END GLOBAL + +&MOTION + &MD + STEPS 2 + TIMESTEP [au_t] 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - UKS - CHARGE +1 BASIS_SET_FILE_NAME BASIS_MOLOPT + CHARGE +1 POTENTIAL_FILE_NAME POTENTIAL + UKS &MGRID CUTOFF 200 &END MGRID &QS &END QS + &REAL_TIME_PROPAGATION + APPLY_DELTA_PULSE_MAG + COM_NL .FALSE. + DELTA_PULSE_DIRECTION 1 0 0 + DELTA_PULSE_SCALE 0.1 + DENSITY_PROPAGATION .TRUE. + EPS_ITER 1.0E-8 + EXP_ACCURACY 1.0E-8 + INITIAL_WFN SCF_WFN ! RT_RESTART + MAT_EXP TAYLOR + MAX_ITER 50 + PERIODIC .FALSE. + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &SCF MAX_SCF 20 SCF_GUESS ATOMIC @@ -23,20 +45,6 @@ &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &REAL_TIME_PROPAGATION - APPLY_DELTA_PULSE_MAG - DELTA_PULSE_DIRECTION 1 0 0 - DELTA_PULSE_SCALE 0.1 - PERIODIC .FALSE. - COM_NL .FALSE. - MAX_ITER 50 - MAT_EXP TAYLOR - DENSITY_PROPAGATION .TRUE. - EXP_ACCURACY 1.0E-8 - EPS_ITER 1.0E-8 - PROPAGATOR ETRS - INITIAL_WFN SCF_WFN ! RT_RESTART - &END &END DFT &SUBSYS &CELL @@ -44,9 +52,9 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-MOLOPT-GTH @@ -58,13 +66,7 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - STEPS 2 - TIMESTEP [au_t] 0.1 - &END -&END MOTION + !&EXT_RESTART ! RESTART_FILE_NAME H2O_rtp-1.restart -!&END - +!&END \ No newline at end of file diff --git a/tests/QS/regtest-rtp-5/H2O-charged-dens-pulse-5.inp b/tests/QS/regtest-rtp-5/H2O-charged-dens-pulse-5.inp index f4f8babfb7..2a8caba280 100644 --- a/tests/QS/regtest-rtp-5/H2O-charged-dens-pulse-5.inp +++ b/tests/QS/regtest-rtp-5/H2O-charged-dens-pulse-5.inp @@ -1,20 +1,43 @@ &GLOBAL - PROJECT H2O_mo - RUN_TYPE RT_PROPAGATION PRINT_LEVEL LOW + PROJECT H2O_mo + RUN_TYPE RT_PROPAGATION &END GLOBAL + +&MOTION + &MD + STEPS 2 + TIMESTEP [au_t] 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - UKS - CHARGE +1 BASIS_SET_FILE_NAME BASIS_MOLOPT + CHARGE +1 POTENTIAL_FILE_NAME POTENTIAL + UKS &MGRID CUTOFF 200 &END MGRID &QS &END QS + &REAL_TIME_PROPAGATION + APPLY_DELTA_PULSE + COM_NL .TRUE. + DELTA_PULSE_DIRECTION 1 0 0 + DELTA_PULSE_SCALE 0.1 + DENSITY_PROPAGATION .TRUE. + EPS_ITER 1.0E-8 + EXP_ACCURACY 1.0E-8 + INITIAL_WFN SCF_WFN ! RT_RESTART + LEN_REP .TRUE. + MAT_EXP TAYLOR + MAX_ITER 50 + PERIODIC .TRUE. + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &SCF MAX_SCF 20 SCF_GUESS ATOMIC @@ -23,21 +46,6 @@ &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &REAL_TIME_PROPAGATION - APPLY_DELTA_PULSE - DELTA_PULSE_DIRECTION 1 0 0 - DELTA_PULSE_SCALE 0.1 - PERIODIC .TRUE. - COM_NL .TRUE. - LEN_REP .TRUE. - MAX_ITER 50 - MAT_EXP TAYLOR - DENSITY_PROPAGATION .TRUE. - EXP_ACCURACY 1.0E-8 - EPS_ITER 1.0E-8 - PROPAGATOR ETRS - INITIAL_WFN SCF_WFN ! RT_RESTART - &END &END DFT &SUBSYS &CELL @@ -45,9 +53,9 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-MOLOPT-GTH @@ -59,13 +67,7 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - STEPS 2 - TIMESTEP [au_t] 0.1 - &END -&END MOTION + !&EXT_RESTART ! RESTART_FILE_NAME H2O_rtp-1.restart -!&END - +!&END \ No newline at end of file diff --git a/tests/QS/regtest-rtp-5/H2O-charged-dens-restart.inp b/tests/QS/regtest-rtp-5/H2O-charged-dens-restart.inp index d477bc9d40..60675cb996 100644 --- a/tests/QS/regtest-rtp-5/H2O-charged-dens-restart.inp +++ b/tests/QS/regtest-rtp-5/H2O-charged-dens-restart.inp @@ -1,21 +1,41 @@ &GLOBAL - PROJECT H2O_dens_charged - RUN_TYPE RT_PROPAGATION PRINT_LEVEL LOW + PROJECT H2O_dens_charged + RUN_TYPE RT_PROPAGATION &END GLOBAL + +&MOTION + &MD + STEPS 2 + TIMESTEP [au_t] 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - UKS - CHARGE +1 BASIS_SET_FILE_NAME BASIS_MOLOPT + CHARGE +1 POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME H2O_dens_charged-RESTART.wfn + UKS &MGRID CUTOFF 200 &END MGRID &QS &END QS + &REAL_TIME_PROPAGATION + APPLY_DELTA_PULSE + DELTA_PULSE_DIRECTION 1 0 0 + DELTA_PULSE_SCALE 0.1 + DENSITY_PROPAGATION .TRUE. + EPS_ITER 1.0E-8 + EXP_ACCURACY 1.0E-8 + INITIAL_WFN RESTART_WFN ! RT_RESTART + MAT_EXP TAYLOR + MAX_ITER 50 + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &SCF MAX_SCF 20 SCF_GUESS ATOMIC @@ -24,18 +44,6 @@ &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &REAL_TIME_PROPAGATION - APPLY_DELTA_PULSE - DELTA_PULSE_DIRECTION 1 0 0 - DELTA_PULSE_SCALE 0.1 - MAX_ITER 50 - MAT_EXP TAYLOR - DENSITY_PROPAGATION .TRUE. - EXP_ACCURACY 1.0E-8 - EPS_ITER 1.0E-8 - PROPAGATOR ETRS - INITIAL_WFN RESTART_WFN ! RT_RESTART - &END &END DFT &SUBSYS &CELL @@ -43,9 +51,9 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-MOLOPT-GTH @@ -57,13 +65,7 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - STEPS 2 - TIMESTEP [au_t] 0.1 - &END -&END MOTION + !&EXT_RESTART ! RESTART_FILE_NAME H2O_rtp-1.restart -!&END - +!&END \ No newline at end of file diff --git a/tests/QS/regtest-rtp-5/H2O-dens-pulse-1.inp b/tests/QS/regtest-rtp-5/H2O-dens-pulse-1.inp index 10c4919319..d36c8d46bb 100644 --- a/tests/QS/regtest-rtp-5/H2O-dens-pulse-1.inp +++ b/tests/QS/regtest-rtp-5/H2O-dens-pulse-1.inp @@ -1,8 +1,16 @@ &GLOBAL - PROJECT H2O_dens - RUN_TYPE RT_PROPAGATION PRINT_LEVEL LOW + PROJECT H2O_dens + RUN_TYPE RT_PROPAGATION &END GLOBAL + +&MOTION + &MD + STEPS 2 + TIMESTEP [au_t] 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -13,6 +21,20 @@ &END MGRID &QS &END QS + &REAL_TIME_PROPAGATION + APPLY_DELTA_PULSE + COM_NL .FALSE. + DELTA_PULSE_DIRECTION 1 0 0 + DELTA_PULSE_SCALE 0.1 + DENSITY_PROPAGATION .TRUE. + EPS_ITER 1.0E-8 + EXP_ACCURACY 1.0E-8 + INITIAL_WFN SCF_WFN ! RT_RESTART + MAT_EXP TAYLOR + MAX_ITER 50 + PERIODIC .FALSE. + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &SCF MAX_SCF 20 SCF_GUESS ATOMIC @@ -21,20 +43,6 @@ &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &REAL_TIME_PROPAGATION - APPLY_DELTA_PULSE - DELTA_PULSE_DIRECTION 1 0 0 - DELTA_PULSE_SCALE 0.1 - PERIODIC .FALSE. - COM_NL .FALSE. - MAX_ITER 50 - MAT_EXP TAYLOR - DENSITY_PROPAGATION .TRUE. - EXP_ACCURACY 1.0E-8 - EPS_ITER 1.0E-8 - PROPAGATOR ETRS - INITIAL_WFN SCF_WFN ! RT_RESTART - &END &END DFT &SUBSYS &CELL @@ -42,9 +50,9 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-MOLOPT-GTH @@ -56,13 +64,7 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - STEPS 2 - TIMESTEP [au_t] 0.1 - &END -&END MOTION + !&EXT_RESTART ! RESTART_FILE_NAME H2O_rtp-1.restart -!&END - +!&END \ No newline at end of file diff --git a/tests/QS/regtest-rtp-5/H2O-dens-pulse-2.inp b/tests/QS/regtest-rtp-5/H2O-dens-pulse-2.inp index eb2c73991f..dc6c944cd7 100644 --- a/tests/QS/regtest-rtp-5/H2O-dens-pulse-2.inp +++ b/tests/QS/regtest-rtp-5/H2O-dens-pulse-2.inp @@ -1,8 +1,16 @@ &GLOBAL - PROJECT H2O_mo - RUN_TYPE RT_PROPAGATION PRINT_LEVEL LOW + PROJECT H2O_mo + RUN_TYPE RT_PROPAGATION &END GLOBAL + +&MOTION + &MD + STEPS 2 + TIMESTEP [au_t] 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -13,6 +21,20 @@ &END MGRID &QS &END QS + &REAL_TIME_PROPAGATION + APPLY_DELTA_PULSE + COM_NL .FALSE. + DELTA_PULSE_DIRECTION 1 0 0 + DELTA_PULSE_SCALE 0.1 + DENSITY_PROPAGATION .TRUE. + EPS_ITER 1.0E-8 + EXP_ACCURACY 1.0E-8 + INITIAL_WFN SCF_WFN ! RT_RESTART + MAT_EXP TAYLOR + MAX_ITER 50 + PERIODIC .TRUE. + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &SCF MAX_SCF 20 SCF_GUESS ATOMIC @@ -21,20 +43,6 @@ &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &REAL_TIME_PROPAGATION - APPLY_DELTA_PULSE - DELTA_PULSE_DIRECTION 1 0 0 - DELTA_PULSE_SCALE 0.1 - PERIODIC .TRUE. - COM_NL .FALSE. - MAX_ITER 50 - MAT_EXP TAYLOR - DENSITY_PROPAGATION .TRUE. - EXP_ACCURACY 1.0E-8 - EPS_ITER 1.0E-8 - PROPAGATOR ETRS - INITIAL_WFN SCF_WFN ! RT_RESTART - &END &END DFT &SUBSYS &CELL @@ -42,9 +50,9 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-MOLOPT-GTH @@ -56,13 +64,7 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - STEPS 2 - TIMESTEP [au_t] 0.1 - &END -&END MOTION + !&EXT_RESTART ! RESTART_FILE_NAME H2O_rtp-1.restart -!&END - +!&END \ No newline at end of file diff --git a/tests/QS/regtest-rtp-5/H2O-dens-pulse-3.inp b/tests/QS/regtest-rtp-5/H2O-dens-pulse-3.inp index 35adb93c89..a269354dc6 100644 --- a/tests/QS/regtest-rtp-5/H2O-dens-pulse-3.inp +++ b/tests/QS/regtest-rtp-5/H2O-dens-pulse-3.inp @@ -1,8 +1,16 @@ &GLOBAL - PROJECT H2O_mo - RUN_TYPE RT_PROPAGATION PRINT_LEVEL LOW + PROJECT H2O_mo + RUN_TYPE RT_PROPAGATION &END GLOBAL + +&MOTION + &MD + STEPS 2 + TIMESTEP [au_t] 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -13,6 +21,20 @@ &END MGRID &QS &END QS + &REAL_TIME_PROPAGATION + APPLY_DELTA_PULSE + COM_NL .TRUE. + DELTA_PULSE_DIRECTION 1 0 0 + DELTA_PULSE_SCALE 0.1 + DENSITY_PROPAGATION .TRUE. + EPS_ITER 1.0E-8 + EXP_ACCURACY 1.0E-8 + INITIAL_WFN SCF_WFN ! RT_RESTART + MAT_EXP TAYLOR + MAX_ITER 50 + PERIODIC .TRUE. + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &SCF MAX_SCF 20 SCF_GUESS ATOMIC @@ -21,20 +43,6 @@ &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &REAL_TIME_PROPAGATION - APPLY_DELTA_PULSE - DELTA_PULSE_DIRECTION 1 0 0 - DELTA_PULSE_SCALE 0.1 - PERIODIC .TRUE. - COM_NL .TRUE. - MAX_ITER 50 - MAT_EXP TAYLOR - DENSITY_PROPAGATION .TRUE. - EXP_ACCURACY 1.0E-8 - EPS_ITER 1.0E-8 - PROPAGATOR ETRS - INITIAL_WFN SCF_WFN ! RT_RESTART - &END &END DFT &SUBSYS &CELL @@ -42,9 +50,9 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-MOLOPT-GTH @@ -56,13 +64,7 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - STEPS 2 - TIMESTEP [au_t] 0.1 - &END -&END MOTION + !&EXT_RESTART ! RESTART_FILE_NAME H2O_rtp-1.restart -!&END - +!&END \ No newline at end of file diff --git a/tests/QS/regtest-rtp-5/H2O-dens-pulse-4.inp b/tests/QS/regtest-rtp-5/H2O-dens-pulse-4.inp index 2d9384af18..2517c305d0 100644 --- a/tests/QS/regtest-rtp-5/H2O-dens-pulse-4.inp +++ b/tests/QS/regtest-rtp-5/H2O-dens-pulse-4.inp @@ -1,8 +1,16 @@ &GLOBAL - PROJECT H2O_mo - RUN_TYPE RT_PROPAGATION PRINT_LEVEL LOW + PROJECT H2O_mo + RUN_TYPE RT_PROPAGATION &END GLOBAL + +&MOTION + &MD + STEPS 2 + TIMESTEP [au_t] 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -13,6 +21,20 @@ &END MGRID &QS &END QS + &REAL_TIME_PROPAGATION + APPLY_DELTA_PULSE_MAG + COM_NL .FALSE. + DELTA_PULSE_DIRECTION 1 0 0 + DELTA_PULSE_SCALE 0.1 + DENSITY_PROPAGATION .TRUE. + EPS_ITER 1.0E-8 + EXP_ACCURACY 1.0E-8 + INITIAL_WFN SCF_WFN ! RT_RESTART + MAT_EXP TAYLOR + MAX_ITER 50 + PERIODIC .FALSE. + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &SCF MAX_SCF 20 SCF_GUESS ATOMIC @@ -21,20 +43,6 @@ &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &REAL_TIME_PROPAGATION - APPLY_DELTA_PULSE_MAG - DELTA_PULSE_DIRECTION 1 0 0 - DELTA_PULSE_SCALE 0.1 - PERIODIC .FALSE. - COM_NL .FALSE. - MAX_ITER 50 - MAT_EXP TAYLOR - DENSITY_PROPAGATION .TRUE. - EXP_ACCURACY 1.0E-8 - EPS_ITER 1.0E-8 - PROPAGATOR ETRS - INITIAL_WFN SCF_WFN ! RT_RESTART - &END &END DFT &SUBSYS &CELL @@ -42,9 +50,9 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-MOLOPT-GTH @@ -56,13 +64,7 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - STEPS 2 - TIMESTEP [au_t] 0.1 - &END -&END MOTION + !&EXT_RESTART ! RESTART_FILE_NAME H2O_rtp-1.restart -!&END - +!&END \ No newline at end of file diff --git a/tests/QS/regtest-rtp-5/H2O-dens-pulse-5.inp b/tests/QS/regtest-rtp-5/H2O-dens-pulse-5.inp index 65fa6b3fa5..3bb1196f52 100644 --- a/tests/QS/regtest-rtp-5/H2O-dens-pulse-5.inp +++ b/tests/QS/regtest-rtp-5/H2O-dens-pulse-5.inp @@ -1,8 +1,16 @@ &GLOBAL - PROJECT H2O_mo - RUN_TYPE RT_PROPAGATION PRINT_LEVEL LOW + PROJECT H2O_mo + RUN_TYPE RT_PROPAGATION &END GLOBAL + +&MOTION + &MD + STEPS 2 + TIMESTEP [au_t] 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -13,6 +21,21 @@ &END MGRID &QS &END QS + &REAL_TIME_PROPAGATION + APPLY_DELTA_PULSE + COM_NL .TRUE. + DELTA_PULSE_DIRECTION 1 0 0 + DELTA_PULSE_SCALE 0.1 + DENSITY_PROPAGATION .TRUE. + EPS_ITER 1.0E-8 + EXP_ACCURACY 1.0E-8 + INITIAL_WFN SCF_WFN ! RT_RESTART + LEN_REP .TRUE. + MAT_EXP TAYLOR + MAX_ITER 50 + PERIODIC .TRUE. + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &SCF MAX_SCF 20 SCF_GUESS ATOMIC @@ -21,21 +44,6 @@ &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &REAL_TIME_PROPAGATION - APPLY_DELTA_PULSE - DELTA_PULSE_DIRECTION 1 0 0 - DELTA_PULSE_SCALE 0.1 - PERIODIC .TRUE. - COM_NL .TRUE. - LEN_REP .TRUE. - MAX_ITER 50 - MAT_EXP TAYLOR - DENSITY_PROPAGATION .TRUE. - EXP_ACCURACY 1.0E-8 - EPS_ITER 1.0E-8 - PROPAGATOR ETRS - INITIAL_WFN SCF_WFN ! RT_RESTART - &END &END DFT &SUBSYS &CELL @@ -43,9 +51,9 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-MOLOPT-GTH @@ -57,13 +65,7 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - STEPS 2 - TIMESTEP [au_t] 0.1 - &END -&END MOTION + !&EXT_RESTART ! RESTART_FILE_NAME H2O_rtp-1.restart -!&END - +!&END \ No newline at end of file diff --git a/tests/QS/regtest-rtp-5/H2O-dens-restart.inp b/tests/QS/regtest-rtp-5/H2O-dens-restart.inp index 30de936653..c8a8964224 100644 --- a/tests/QS/regtest-rtp-5/H2O-dens-restart.inp +++ b/tests/QS/regtest-rtp-5/H2O-dens-restart.inp @@ -1,8 +1,16 @@ &GLOBAL - PROJECT H2O_dens - RUN_TYPE RT_PROPAGATION PRINT_LEVEL LOW + PROJECT H2O_dens + RUN_TYPE RT_PROPAGATION &END GLOBAL + +&MOTION + &MD + STEPS 2 + TIMESTEP [au_t] 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -14,6 +22,20 @@ &END MGRID &QS &END QS + &REAL_TIME_PROPAGATION + APPLY_DELTA_PULSE + COM_NL .FALSE. + DELTA_PULSE_DIRECTION 1 0 0 + DELTA_PULSE_SCALE 0.1 + DENSITY_PROPAGATION .TRUE. + EPS_ITER 1.0E-8 + EXP_ACCURACY 1.0E-8 + INITIAL_WFN RESTART_WFN ! RT_RESTART + MAT_EXP TAYLOR + MAX_ITER 50 + PERIODIC .FALSE. + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &SCF MAX_SCF 20 SCF_GUESS ATOMIC @@ -22,20 +44,6 @@ &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &REAL_TIME_PROPAGATION - APPLY_DELTA_PULSE - DELTA_PULSE_DIRECTION 1 0 0 - DELTA_PULSE_SCALE 0.1 - PERIODIC .FALSE. - COM_NL .FALSE. - MAX_ITER 50 - MAT_EXP TAYLOR - DENSITY_PROPAGATION .TRUE. - EXP_ACCURACY 1.0E-8 - EPS_ITER 1.0E-8 - PROPAGATOR ETRS - INITIAL_WFN RESTART_WFN ! RT_RESTART - &END &END DFT &SUBSYS &CELL @@ -43,9 +51,9 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-MOLOPT-GTH @@ -57,13 +65,7 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - STEPS 2 - TIMESTEP [au_t] 0.1 - &END -&END MOTION + !&EXT_RESTART ! RESTART_FILE_NAME H2O_rtp-1.restart -!&END - +!&END \ No newline at end of file diff --git a/tests/QS/regtest-rtp-5/H2O-mom-dens-pulse-1.inp b/tests/QS/regtest-rtp-5/H2O-mom-dens-pulse-1.inp index 8f03116b4c..fa6383e18b 100644 --- a/tests/QS/regtest-rtp-5/H2O-mom-dens-pulse-1.inp +++ b/tests/QS/regtest-rtp-5/H2O-mom-dens-pulse-1.inp @@ -1,56 +1,64 @@ &GLOBAL - PROJECT H2O_mo - RUN_TYPE RT_PROPAGATION PRINT_LEVEL LOW + PROJECT H2O_mo + RUN_TYPE RT_PROPAGATION &END GLOBAL + +&MOTION + &MD + STEPS 2 + TIMESTEP [au_t] 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - UKS BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL + UKS &MGRID CUTOFF 200 &END MGRID + &PRINT + &MO + COEFFICIENTS .TRUE. + MO_INDEX_RANGE 1 6 + OCCUPATION_NUMBERS .TRUE. + &END MO + &END PRINT &QS &END QS + &REAL_TIME_PROPAGATION + APPLY_DELTA_PULSE + COM_NL .FALSE. + DELTA_PULSE_DIRECTION 1 0 0 + DELTA_PULSE_SCALE 0.1 + DENSITY_PROPAGATION .TRUE. + EPS_ITER 1.0E-12 + EXP_ACCURACY 1.0E-8 + INITIAL_WFN SCF_WFN ! RT_RESTART + MAT_EXP TAYLOR + MAX_ITER 200 + PERIODIC .FALSE. + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &SCF - MAX_SCF 100 - EPS_SCF 1.0e-12 - SCF_GUESS ATOMIC ADDED_MOS 2 + EPS_SCF 1.0e-12 + MAX_SCF 100 + SCF_GUESS ATOMIC &MOM - START_ITER 40 DEOCC_ALPHA 4 - OCC_ALPHA 6 MOM_TYPE MOM + OCC_ALPHA 6 + START_ITER 40 &END MOM &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &REAL_TIME_PROPAGATION - APPLY_DELTA_PULSE - DELTA_PULSE_DIRECTION 1 0 0 - DELTA_PULSE_SCALE 0.1 - PERIODIC .FALSE. - COM_NL .FALSE. - MAX_ITER 200 - MAT_EXP TAYLOR - DENSITY_PROPAGATION .TRUE. - EXP_ACCURACY 1.0E-8 - EPS_ITER 1.0E-12 - PROPAGATOR ETRS - INITIAL_WFN SCF_WFN ! RT_RESTART - &END - &PRINT - &MO - COEFFICIENTS .TRUE. - OCCUPATION_NUMBERS .TRUE. - MO_INDEX_RANGE 1 6 - &END MO - &END PRINT &END DFT &SUBSYS &CELL @@ -58,9 +66,9 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-MOLOPT-GTH @@ -72,13 +80,7 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - STEPS 2 - TIMESTEP [au_t] 0.1 - &END -&END MOTION + !&EXT_RESTART ! RESTART_FILE_NAME H2O_rtp-1.restart -!&END - +!&END \ No newline at end of file diff --git a/tests/QS/regtest-rtp-5/H2O-periodic-dens-pulse-1.inp b/tests/QS/regtest-rtp-5/H2O-periodic-dens-pulse-1.inp index f6472638c3..1b11e5d5bd 100644 --- a/tests/QS/regtest-rtp-5/H2O-periodic-dens-pulse-1.inp +++ b/tests/QS/regtest-rtp-5/H2O-periodic-dens-pulse-1.inp @@ -1,8 +1,16 @@ &GLOBAL - PROJECT H2O_dens_periodic - RUN_TYPE RT_PROPAGATION PRINT_LEVEL LOW + PROJECT H2O_dens_periodic + RUN_TYPE RT_PROPAGATION &END GLOBAL + +&MOTION + &MD + STEPS 2 + TIMESTEP [au_t] 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -13,6 +21,20 @@ &END MGRID &QS &END QS + &REAL_TIME_PROPAGATION + APPLY_DELTA_PULSE + COM_NL .FALSE. + DELTA_PULSE_DIRECTION 1 0 0 + DELTA_PULSE_SCALE 0.1 + DENSITY_PROPAGATION .TRUE. + EPS_ITER 1.0E-8 + EXP_ACCURACY 1.0E-8 + INITIAL_WFN SCF_WFN ! RT_RESTART + MAT_EXP TAYLOR + MAX_ITER 50 + PERIODIC .TRUE. + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &SCF MAX_SCF 20 SCF_GUESS ATOMIC @@ -21,20 +43,6 @@ &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &REAL_TIME_PROPAGATION - APPLY_DELTA_PULSE - DELTA_PULSE_DIRECTION 1 0 0 - DELTA_PULSE_SCALE 0.1 - PERIODIC .TRUE. - COM_NL .FALSE. - MAX_ITER 50 - MAT_EXP TAYLOR - DENSITY_PROPAGATION .TRUE. - EXP_ACCURACY 1.0E-8 - EPS_ITER 1.0E-8 - PROPAGATOR ETRS - INITIAL_WFN SCF_WFN ! RT_RESTART - &END &END DFT &SUBSYS &CELL @@ -42,9 +50,9 @@ PERIODIC XYZ &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-MOLOPT-GTH @@ -56,13 +64,7 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - STEPS 2 - TIMESTEP [au_t] 0.1 - &END -&END MOTION + !&EXT_RESTART ! RESTART_FILE_NAME H2O_rtp-1.restart -!&END - +!&END \ No newline at end of file diff --git a/tests/QS/regtest-rtp-5/H2O-periodic-dens-pulse-2.inp b/tests/QS/regtest-rtp-5/H2O-periodic-dens-pulse-2.inp index 20b014854e..9c1fe19a39 100644 --- a/tests/QS/regtest-rtp-5/H2O-periodic-dens-pulse-2.inp +++ b/tests/QS/regtest-rtp-5/H2O-periodic-dens-pulse-2.inp @@ -1,8 +1,16 @@ &GLOBAL - PROJECT H2O_mo - RUN_TYPE RT_PROPAGATION PRINT_LEVEL LOW + PROJECT H2O_mo + RUN_TYPE RT_PROPAGATION &END GLOBAL + +&MOTION + &MD + STEPS 2 + TIMESTEP [au_t] 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -13,6 +21,21 @@ &END MGRID &QS &END QS + &REAL_TIME_PROPAGATION + APPLY_DELTA_PULSE + COM_NL .FALSE. + DELTA_PULSE_DIRECTION 1 0 0 + DELTA_PULSE_SCALE 0.1 + DENSITY_PROPAGATION .TRUE. + EPS_ITER 1.0E-8 + EXP_ACCURACY 1.0E-8 + INITIAL_WFN SCF_WFN ! RT_RESTART + LEN_REP .TRUE. + MAT_EXP TAYLOR + MAX_ITER 50 + PERIODIC .TRUE. + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &SCF MAX_SCF 20 SCF_GUESS ATOMIC @@ -21,21 +44,6 @@ &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &REAL_TIME_PROPAGATION - APPLY_DELTA_PULSE - DELTA_PULSE_DIRECTION 1 0 0 - DELTA_PULSE_SCALE 0.1 - PERIODIC .TRUE. - LEN_REP .TRUE. - COM_NL .FALSE. - MAX_ITER 50 - MAT_EXP TAYLOR - DENSITY_PROPAGATION .TRUE. - EXP_ACCURACY 1.0E-8 - EPS_ITER 1.0E-8 - PROPAGATOR ETRS - INITIAL_WFN SCF_WFN ! RT_RESTART - &END &END DFT &SUBSYS &CELL @@ -43,9 +51,9 @@ PERIODIC XYZ &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-MOLOPT-GTH @@ -57,13 +65,7 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - STEPS 2 - TIMESTEP [au_t] 0.1 - &END -&END MOTION + !&EXT_RESTART ! RESTART_FILE_NAME H2O_rtp-1.restart -!&END - +!&END \ No newline at end of file diff --git a/tests/QS/regtest-rtp-5/H2O-periodic-dens-restart.inp b/tests/QS/regtest-rtp-5/H2O-periodic-dens-restart.inp index ce82d48379..d77a67ae42 100644 --- a/tests/QS/regtest-rtp-5/H2O-periodic-dens-restart.inp +++ b/tests/QS/regtest-rtp-5/H2O-periodic-dens-restart.inp @@ -1,8 +1,16 @@ &GLOBAL - PROJECT H2O_dens_periodic - RUN_TYPE RT_PROPAGATION PRINT_LEVEL LOW + PROJECT H2O_dens_periodic + RUN_TYPE RT_PROPAGATION &END GLOBAL + +&MOTION + &MD + STEPS 2 + TIMESTEP [au_t] 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -14,6 +22,18 @@ &END MGRID &QS &END QS + &REAL_TIME_PROPAGATION + APPLY_DELTA_PULSE + DELTA_PULSE_DIRECTION 1 0 0 + DELTA_PULSE_SCALE 0.1 + DENSITY_PROPAGATION .TRUE. + EPS_ITER 1.0E-8 + EXP_ACCURACY 1.0E-8 + INITIAL_WFN RESTART_WFN ! RT_RESTART + MAT_EXP TAYLOR + MAX_ITER 50 + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &SCF MAX_SCF 20 SCF_GUESS ATOMIC @@ -22,18 +42,6 @@ &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &REAL_TIME_PROPAGATION - APPLY_DELTA_PULSE - DELTA_PULSE_DIRECTION 1 0 0 - DELTA_PULSE_SCALE 0.1 - MAX_ITER 50 - MAT_EXP TAYLOR - DENSITY_PROPAGATION .TRUE. - EXP_ACCURACY 1.0E-8 - EPS_ITER 1.0E-8 - PROPAGATOR ETRS - INITIAL_WFN RESTART_WFN ! RT_RESTART - &END &END DFT &SUBSYS &CELL @@ -41,9 +49,9 @@ PERIODIC XYZ &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-MOLOPT-GTH @@ -55,13 +63,7 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - STEPS 2 - TIMESTEP [au_t] 0.1 - &END -&END MOTION + !&EXT_RESTART ! RESTART_FILE_NAME H2O_rtp-1.restart -!&END - +!&END \ No newline at end of file diff --git a/tests/QS/regtest-rtp-5/H2O-uks-dens-pulse-1.inp b/tests/QS/regtest-rtp-5/H2O-uks-dens-pulse-1.inp index 9dc2c8f0df..53ad501f3c 100644 --- a/tests/QS/regtest-rtp-5/H2O-uks-dens-pulse-1.inp +++ b/tests/QS/regtest-rtp-5/H2O-uks-dens-pulse-1.inp @@ -1,19 +1,41 @@ &GLOBAL - PROJECT H2O_dens_uks - RUN_TYPE RT_PROPAGATION PRINT_LEVEL LOW + PROJECT H2O_dens_uks + RUN_TYPE RT_PROPAGATION &END GLOBAL + +&MOTION + &MD + STEPS 2 + TIMESTEP [au_t] 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - UKS BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL + UKS &MGRID CUTOFF 200 &END MGRID &QS &END QS + &REAL_TIME_PROPAGATION + APPLY_DELTA_PULSE + COM_NL .FALSE. + DELTA_PULSE_DIRECTION 1 0 0 + DELTA_PULSE_SCALE 0.1 + DENSITY_PROPAGATION .TRUE. + EPS_ITER 1.0E-8 + EXP_ACCURACY 1.0E-8 + INITIAL_WFN SCF_WFN ! RT_RESTART + MAT_EXP TAYLOR + MAX_ITER 50 + PERIODIC .FALSE. + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &SCF MAX_SCF 20 SCF_GUESS ATOMIC @@ -22,20 +44,6 @@ &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &REAL_TIME_PROPAGATION - APPLY_DELTA_PULSE - DELTA_PULSE_DIRECTION 1 0 0 - DELTA_PULSE_SCALE 0.1 - PERIODIC .FALSE. - COM_NL .FALSE. - MAX_ITER 50 - MAT_EXP TAYLOR - DENSITY_PROPAGATION .TRUE. - EXP_ACCURACY 1.0E-8 - EPS_ITER 1.0E-8 - PROPAGATOR ETRS - INITIAL_WFN SCF_WFN ! RT_RESTART - &END &END DFT &SUBSYS &CELL @@ -43,9 +51,9 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-MOLOPT-GTH @@ -57,13 +65,7 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - STEPS 2 - TIMESTEP [au_t] 0.1 - &END -&END MOTION + !&EXT_RESTART ! RESTART_FILE_NAME H2O_rtp-1.restart -!&END - +!&END \ No newline at end of file diff --git a/tests/QS/regtest-rtp-5/H2O-uks-dens-pulse-2.inp b/tests/QS/regtest-rtp-5/H2O-uks-dens-pulse-2.inp index 7c5b9fa447..add6a01ef5 100644 --- a/tests/QS/regtest-rtp-5/H2O-uks-dens-pulse-2.inp +++ b/tests/QS/regtest-rtp-5/H2O-uks-dens-pulse-2.inp @@ -1,19 +1,41 @@ &GLOBAL - PROJECT H2O_mo - RUN_TYPE RT_PROPAGATION PRINT_LEVEL LOW + PROJECT H2O_mo + RUN_TYPE RT_PROPAGATION &END GLOBAL + +&MOTION + &MD + STEPS 2 + TIMESTEP [au_t] 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - UKS BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL + UKS &MGRID CUTOFF 200 &END MGRID &QS &END QS + &REAL_TIME_PROPAGATION + APPLY_DELTA_PULSE + COM_NL .FALSE. + DELTA_PULSE_DIRECTION 1 0 0 + DELTA_PULSE_SCALE 0.1 + DENSITY_PROPAGATION .TRUE. + EPS_ITER 1.0E-8 + EXP_ACCURACY 1.0E-8 + INITIAL_WFN SCF_WFN ! RT_RESTART + MAT_EXP TAYLOR + MAX_ITER 50 + PERIODIC .TRUE. + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &SCF MAX_SCF 20 SCF_GUESS ATOMIC @@ -22,20 +44,6 @@ &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &REAL_TIME_PROPAGATION - APPLY_DELTA_PULSE - DELTA_PULSE_DIRECTION 1 0 0 - DELTA_PULSE_SCALE 0.1 - PERIODIC .TRUE. - COM_NL .FALSE. - MAX_ITER 50 - MAT_EXP TAYLOR - DENSITY_PROPAGATION .TRUE. - EXP_ACCURACY 1.0E-8 - EPS_ITER 1.0E-8 - PROPAGATOR ETRS - INITIAL_WFN SCF_WFN ! RT_RESTART - &END &END DFT &SUBSYS &CELL @@ -43,9 +51,9 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-MOLOPT-GTH @@ -57,13 +65,7 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - STEPS 2 - TIMESTEP [au_t] 0.1 - &END -&END MOTION + !&EXT_RESTART ! RESTART_FILE_NAME H2O_rtp-1.restart -!&END - +!&END \ No newline at end of file diff --git a/tests/QS/regtest-rtp-5/H2O-uks-dens-pulse-3.inp b/tests/QS/regtest-rtp-5/H2O-uks-dens-pulse-3.inp index 73ce16ae9c..8bfeb45bd8 100644 --- a/tests/QS/regtest-rtp-5/H2O-uks-dens-pulse-3.inp +++ b/tests/QS/regtest-rtp-5/H2O-uks-dens-pulse-3.inp @@ -1,19 +1,41 @@ &GLOBAL - PROJECT H2O_mo - RUN_TYPE RT_PROPAGATION PRINT_LEVEL LOW + PROJECT H2O_mo + RUN_TYPE RT_PROPAGATION &END GLOBAL + +&MOTION + &MD + STEPS 2 + TIMESTEP [au_t] 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - UKS BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL + UKS &MGRID CUTOFF 200 &END MGRID &QS &END QS + &REAL_TIME_PROPAGATION + APPLY_DELTA_PULSE + COM_NL .TRUE. + DELTA_PULSE_DIRECTION 1 0 0 + DELTA_PULSE_SCALE 0.1 + DENSITY_PROPAGATION .TRUE. + EPS_ITER 1.0E-8 + EXP_ACCURACY 1.0E-8 + INITIAL_WFN SCF_WFN ! RT_RESTART + MAT_EXP TAYLOR + MAX_ITER 50 + PERIODIC .TRUE. + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &SCF MAX_SCF 20 SCF_GUESS ATOMIC @@ -22,20 +44,6 @@ &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &REAL_TIME_PROPAGATION - APPLY_DELTA_PULSE - DELTA_PULSE_DIRECTION 1 0 0 - DELTA_PULSE_SCALE 0.1 - PERIODIC .TRUE. - COM_NL .TRUE. - MAX_ITER 50 - MAT_EXP TAYLOR - DENSITY_PROPAGATION .TRUE. - EXP_ACCURACY 1.0E-8 - EPS_ITER 1.0E-8 - PROPAGATOR ETRS - INITIAL_WFN SCF_WFN ! RT_RESTART - &END &END DFT &SUBSYS &CELL @@ -43,9 +51,9 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-MOLOPT-GTH @@ -57,13 +65,7 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - STEPS 2 - TIMESTEP [au_t] 0.1 - &END -&END MOTION + !&EXT_RESTART ! RESTART_FILE_NAME H2O_rtp-1.restart -!&END - +!&END \ No newline at end of file diff --git a/tests/QS/regtest-rtp-5/H2O-uks-dens-pulse-4.inp b/tests/QS/regtest-rtp-5/H2O-uks-dens-pulse-4.inp index 7055712459..d4f904005f 100644 --- a/tests/QS/regtest-rtp-5/H2O-uks-dens-pulse-4.inp +++ b/tests/QS/regtest-rtp-5/H2O-uks-dens-pulse-4.inp @@ -1,19 +1,41 @@ &GLOBAL - PROJECT H2O_mo - RUN_TYPE RT_PROPAGATION PRINT_LEVEL LOW + PROJECT H2O_mo + RUN_TYPE RT_PROPAGATION &END GLOBAL + +&MOTION + &MD + STEPS 2 + TIMESTEP [au_t] 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - UKS BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL + UKS &MGRID CUTOFF 200 &END MGRID &QS &END QS + &REAL_TIME_PROPAGATION + APPLY_DELTA_PULSE_MAG + COM_NL .FALSE. + DELTA_PULSE_DIRECTION 1 0 0 + DELTA_PULSE_SCALE 0.1 + DENSITY_PROPAGATION .TRUE. + EPS_ITER 1.0E-8 + EXP_ACCURACY 1.0E-8 + INITIAL_WFN SCF_WFN ! RT_RESTART + MAT_EXP TAYLOR + MAX_ITER 50 + PERIODIC .FALSE. + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &SCF MAX_SCF 20 SCF_GUESS ATOMIC @@ -22,20 +44,6 @@ &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &REAL_TIME_PROPAGATION - APPLY_DELTA_PULSE_MAG - DELTA_PULSE_DIRECTION 1 0 0 - DELTA_PULSE_SCALE 0.1 - PERIODIC .FALSE. - COM_NL .FALSE. - MAX_ITER 50 - MAT_EXP TAYLOR - DENSITY_PROPAGATION .TRUE. - EXP_ACCURACY 1.0E-8 - EPS_ITER 1.0E-8 - PROPAGATOR ETRS - INITIAL_WFN SCF_WFN ! RT_RESTART - &END &END DFT &SUBSYS &CELL @@ -43,9 +51,9 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-MOLOPT-GTH @@ -57,13 +65,7 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - STEPS 2 - TIMESTEP [au_t] 0.1 - &END -&END MOTION + !&EXT_RESTART ! RESTART_FILE_NAME H2O_rtp-1.restart -!&END - +!&END \ No newline at end of file diff --git a/tests/QS/regtest-rtp-5/H2O-uks-dens-pulse-5.inp b/tests/QS/regtest-rtp-5/H2O-uks-dens-pulse-5.inp index d395663ce2..461fad2d3a 100644 --- a/tests/QS/regtest-rtp-5/H2O-uks-dens-pulse-5.inp +++ b/tests/QS/regtest-rtp-5/H2O-uks-dens-pulse-5.inp @@ -1,19 +1,42 @@ &GLOBAL - PROJECT H2O_mo - RUN_TYPE RT_PROPAGATION PRINT_LEVEL LOW + PROJECT H2O_mo + RUN_TYPE RT_PROPAGATION &END GLOBAL + +&MOTION + &MD + STEPS 2 + TIMESTEP [au_t] 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - UKS BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL + UKS &MGRID CUTOFF 200 &END MGRID &QS &END QS + &REAL_TIME_PROPAGATION + APPLY_DELTA_PULSE + COM_NL .TRUE. + DELTA_PULSE_DIRECTION 1 0 0 + DELTA_PULSE_SCALE 0.1 + DENSITY_PROPAGATION .TRUE. + EPS_ITER 1.0E-8 + EXP_ACCURACY 1.0E-8 + INITIAL_WFN SCF_WFN ! RT_RESTART + LEN_REP .TRUE. + MAT_EXP TAYLOR + MAX_ITER 50 + PERIODIC .TRUE. + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &SCF MAX_SCF 20 SCF_GUESS ATOMIC @@ -22,21 +45,6 @@ &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &REAL_TIME_PROPAGATION - APPLY_DELTA_PULSE - DELTA_PULSE_DIRECTION 1 0 0 - DELTA_PULSE_SCALE 0.1 - PERIODIC .TRUE. - COM_NL .TRUE. - LEN_REP .TRUE. - MAX_ITER 50 - MAT_EXP TAYLOR - DENSITY_PROPAGATION .TRUE. - EXP_ACCURACY 1.0E-8 - EPS_ITER 1.0E-8 - PROPAGATOR ETRS - INITIAL_WFN SCF_WFN ! RT_RESTART - &END &END DFT &SUBSYS &CELL @@ -44,9 +52,9 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-MOLOPT-GTH @@ -58,13 +66,7 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - STEPS 2 - TIMESTEP [au_t] 0.1 - &END -&END MOTION + !&EXT_RESTART ! RESTART_FILE_NAME H2O_rtp-1.restart -!&END - +!&END \ No newline at end of file diff --git a/tests/QS/regtest-rtp-5/H2O-uks-dens-restart.inp b/tests/QS/regtest-rtp-5/H2O-uks-dens-restart.inp index 597b51a4b9..baf62e838f 100644 --- a/tests/QS/regtest-rtp-5/H2O-uks-dens-restart.inp +++ b/tests/QS/regtest-rtp-5/H2O-uks-dens-restart.inp @@ -1,20 +1,40 @@ &GLOBAL - PROJECT H2O_dens_uks - RUN_TYPE RT_PROPAGATION PRINT_LEVEL LOW + PROJECT H2O_dens_uks + RUN_TYPE RT_PROPAGATION &END GLOBAL + +&MOTION + &MD + STEPS 2 + TIMESTEP [au_t] 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - UKS BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME H2O_dens_uks-RESTART.wfn + UKS &MGRID CUTOFF 200 &END MGRID &QS &END QS + &REAL_TIME_PROPAGATION + APPLY_DELTA_PULSE + DELTA_PULSE_DIRECTION 1 0 0 + DELTA_PULSE_SCALE 0.1 + DENSITY_PROPAGATION .TRUE. + EPS_ITER 1.0E-8 + EXP_ACCURACY 1.0E-8 + INITIAL_WFN RESTART_WFN ! RT_RESTART + MAT_EXP TAYLOR + MAX_ITER 50 + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &SCF MAX_SCF 20 SCF_GUESS ATOMIC @@ -23,18 +43,6 @@ &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &REAL_TIME_PROPAGATION - APPLY_DELTA_PULSE - DELTA_PULSE_DIRECTION 1 0 0 - DELTA_PULSE_SCALE 0.1 - MAX_ITER 50 - MAT_EXP TAYLOR - DENSITY_PROPAGATION .TRUE. - EXP_ACCURACY 1.0E-8 - EPS_ITER 1.0E-8 - PROPAGATOR ETRS - INITIAL_WFN RESTART_WFN ! RT_RESTART - &END &END DFT &SUBSYS &CELL @@ -42,9 +50,9 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-MOLOPT-GTH @@ -56,13 +64,7 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - STEPS 2 - TIMESTEP [au_t] 0.1 - &END -&END MOTION + !&EXT_RESTART ! RESTART_FILE_NAME H2O_rtp-1.restart -!&END - +!&END \ No newline at end of file diff --git a/tests/QS/regtest-rtp-5/H2O-wfn-mix-dens-pulse-1.inp b/tests/QS/regtest-rtp-5/H2O-wfn-mix-dens-pulse-1.inp index 48fa2424ed..ceb4a39b21 100644 --- a/tests/QS/regtest-rtp-5/H2O-wfn-mix-dens-pulse-1.inp +++ b/tests/QS/regtest-rtp-5/H2O-wfn-mix-dens-pulse-1.inp @@ -1,23 +1,62 @@ &GLOBAL - PROJECT H2O_mo - RUN_TYPE RT_PROPAGATION PRINT_LEVEL LOW + PROJECT H2O_mo + RUN_TYPE RT_PROPAGATION &END GLOBAL + +&MOTION + &MD + STEPS 2 + TIMESTEP [au_t] 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - UKS BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL + UKS &MGRID CUTOFF 200 &END MGRID + &PRINT + &MO_CUBES + NLUMO 1 + &END MO_CUBES + &WFN_MIX + OVERWRITE_MOS .TRUE. + &UPDATE + ORIG_MO_INDEX 1 + ORIG_SCALE 0.999999 + ORIG_SPIN_INDEX ALPHA + ORIG_TYPE VIRTUAL + RESULT_MO_INDEX 1 + RESULT_SCALE 0.0000001 + RESULT_SPIN_INDEX ALPHA + &END UPDATE + &END WFN_MIX + &END PRINT &QS &END QS + &REAL_TIME_PROPAGATION + APPLY_DELTA_PULSE + COM_NL .FALSE. + DELTA_PULSE_DIRECTION 1 0 0 + DELTA_PULSE_SCALE 0.1 + DENSITY_PROPAGATION .TRUE. + EPS_ITER 1.0E-12 + EXP_ACCURACY 1.0E-8 + INITIAL_WFN SCF_WFN ! RT_RESTART + MAT_EXP TAYLOR + MAX_ITER 200 + PERIODIC .FALSE. + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &SCF - MAX_SCF 1000 - EPS_SCF 1.0e-9 EPS_LUMO 1.0e-9 + EPS_SCF 1.0e-9 + MAX_SCF 1000 SCF_GUESS ATOMIC &OT &END OT @@ -26,37 +65,6 @@ &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &REAL_TIME_PROPAGATION - APPLY_DELTA_PULSE - DELTA_PULSE_DIRECTION 1 0 0 - DELTA_PULSE_SCALE 0.1 - PERIODIC .FALSE. - COM_NL .FALSE. - MAX_ITER 200 - MAT_EXP TAYLOR - DENSITY_PROPAGATION .TRUE. - EXP_ACCURACY 1.0E-8 - EPS_ITER 1.0E-12 - PROPAGATOR ETRS - INITIAL_WFN SCF_WFN ! RT_RESTART - &END - &PRINT - &WFN_MIX - OVERWRITE_MOS .TRUE. - &UPDATE - ORIG_TYPE VIRTUAL - ORIG_MO_INDEX 1 - ORIG_SPIN_INDEX ALPHA - ORIG_SCALE 0.999999 - RESULT_MO_INDEX 1 - RESULT_SPIN_INDEX ALPHA - RESULT_SCALE 0.0000001 - &END UPDATE - &END WFN_MIX - &MO_CUBES - NLUMO 1 - &END MO_CUBES - &END PRINT &END DFT &SUBSYS &CELL @@ -64,9 +72,9 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-MOLOPT-GTH @@ -78,10 +86,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - STEPS 2 - TIMESTEP [au_t] 0.1 - &END -&END MOTION - diff --git a/tests/QS/regtest-rtp-5/si8-smearing-rtp-dens-pulse-1.inp b/tests/QS/regtest-rtp-5/si8-smearing-rtp-dens-pulse-1.inp index bcaf3c6373..847dcf8783 100644 --- a/tests/QS/regtest-rtp-5/si8-smearing-rtp-dens-pulse-1.inp +++ b/tests/QS/regtest-rtp-5/si8-smearing-rtp-dens-pulse-1.inp @@ -1,105 +1,105 @@ &GLOBAL - PROJECT si8-smearing-rtp-mo PRINT_LEVEL MEDIUM + PROJECT si8-smearing-rtp-mo RUN_TYPE RT_PROPAGATION &END GLOBAL + +&MOTION + &MD + STEPS 1 + TIMESTEP [au_t] 0.01 + &END MD +&END MOTION + &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END - &DFT - LSD BASIS_SET_FILE_NAME GTH_BASIS_SETS + LSD POTENTIAL_FILE_NAME GTH_POTENTIALS RESTART_FILE_NAME si8_smearing_dens-RESTART.wfn - &REAL_TIME_PROPAGATION - APPLY_DELTA_PULSE - DELTA_PULSE_DIRECTION 1 0 0 - DELTA_PULSE_SCALE 0.1 - PERIODIC .TRUE. - LEN_REP .FALSE. - COM_NL .FALSE. - MAX_ITER 50 - MAT_EXP TAYLOR - DENSITY_PROPAGATION .TRUE. - MCWEENY_MAX_ITER 0 - EXP_ACCURACY 1.0E-8 - EPS_ITER 1.0E-7 - PROPAGATOR ETRS - INITIAL_WFN SCF_WFN - &END &MGRID - NGRIDS 4 CUTOFF 40 + NGRIDS 4 &END MGRID + &PRINT + &HIRSHFELD OFF + &END HIRSHFELD + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS - &SCF - EPS_SCF 1.0e-7 + &REAL_TIME_PROPAGATION + APPLY_DELTA_PULSE + COM_NL .FALSE. + DELTA_PULSE_DIRECTION 1 0 0 + DELTA_PULSE_SCALE 0.1 + DENSITY_PROPAGATION .TRUE. + EPS_ITER 1.0E-7 + EXP_ACCURACY 1.0E-8 + INITIAL_WFN SCF_WFN + LEN_REP .FALSE. + MAT_EXP TAYLOR + MAX_ITER 50 + MCWEENY_MAX_ITER 0 + PERIODIC .TRUE. + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION + &SCF + ADDED_MOS 5 5 + CHOLESKY OFF EPS_DIIS 1.0e-7 + EPS_SCF 1.0e-7 IGNORE_CONVERGENCE_FAILURE MAX_SCF 4 SCF_GUESS RESTART + &MIXING + ALPHA 0.4 + BETA 1.0 + METHOD PULAY_MIXING + NPULAY 5 + PULAY_ALPHA 0.0 + &END MIXING + &OT OFF + ENERGY_GAP 0.001 + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF OFF EPS_SCF 1.0E-6 MAX_SCF 1 - &END - &OT OFF - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END OT + &END OUTER_SCF &SMEAR + ELECTRONIC_TEMPERATURE 1000. METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 1000. - &END - &MIXING - METHOD PULAY_MIXING - ALPHA 0.4 - BETA 1.0 - NPULAY 5 - PULAY_ALPHA 0.0 - &END - CHOLESKY OFF - ADDED_MOS 5 5 + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MULLIKEN OFF - &END MULLIKEN - &HIRSHFELD OFF - &END HIRSHFELD - &END PRINT &END DFT + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - A 5.42858871335 1.0 0.0 - B 0.0 5.42858871335 0.0 - C 0.00 0.00 5.42858871335 + A 5.42858871335 1.0 0.0 + B 0.0 5.42858871335 0.0 + C 0.00 0.00 5.42858871335 &END CELL - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/SI_8.xyz &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - STEPS 1 - TIMESTEP [au_t] 0.01 - &END -&END MOTION - diff --git a/tests/QS/regtest-rtp-5/si8-smearing-rtp-dens-restart.inp b/tests/QS/regtest-rtp-5/si8-smearing-rtp-dens-restart.inp index ff022c0688..a5b2dc6fda 100644 --- a/tests/QS/regtest-rtp-5/si8-smearing-rtp-dens-restart.inp +++ b/tests/QS/regtest-rtp-5/si8-smearing-rtp-dens-restart.inp @@ -1,101 +1,102 @@ &GLOBAL - PROJECT si8_smearing_dens PRINT_LEVEL MEDIUM + PROJECT si8_smearing_dens RUN_TYPE RT_PROPAGATION &END GLOBAL + +&MOTION + &MD + STEPS 1 + TIMESTEP [au_t] 0.01 + &END MD +&END MOTION + &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT - LSD BASIS_SET_FILE_NAME GTH_BASIS_SETS + LSD POTENTIAL_FILE_NAME GTH_POTENTIALS RESTART_FILE_NAME si8_smearing_dens-RESTART.wfn - &REAL_TIME_PROPAGATION - APPLY_DELTA_PULSE - DELTA_PULSE_DIRECTION 1 0 0 - DELTA_PULSE_SCALE 0.1 - PERIODIC .TRUE. - MAX_ITER 50 - MAT_EXP TAYLOR - DENSITY_PROPAGATION .TRUE. - MCWEENY_MAX_ITER 0 - EXP_ACCURACY 1.0E-8 - EPS_ITER 1.0E-7 - PROPAGATOR ETRS - INITIAL_WFN RESTART_WFN - &END &MGRID - NGRIDS 4 CUTOFF 40 + NGRIDS 4 &END MGRID + &PRINT + &HIRSHFELD OFF + &END HIRSHFELD + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS - &SCF - SCF_GUESS MOPAC - MAX_SCF 5 - EPS_SCF 1.0e-7 + &REAL_TIME_PROPAGATION + APPLY_DELTA_PULSE + DELTA_PULSE_DIRECTION 1 0 0 + DELTA_PULSE_SCALE 0.1 + DENSITY_PROPAGATION .TRUE. + EPS_ITER 1.0E-7 + EXP_ACCURACY 1.0E-8 + INITIAL_WFN RESTART_WFN + MAT_EXP TAYLOR + MAX_ITER 50 + MCWEENY_MAX_ITER 0 + PERIODIC .TRUE. + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION + &SCF + ADDED_MOS 5 5 + CHOLESKY OFF EPS_DIIS 1.0e-7 + EPS_SCF 1.0e-7 + MAX_SCF 5 + SCF_GUESS MOPAC + &MIXING + ALPHA 0.4 + BETA 1.0 + METHOD PULAY_MIXING + NPULAY 5 + PULAY_ALPHA 0.0 + &END MIXING + &OT OFF + ENERGY_GAP 0.001 + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF OFF EPS_SCF 1.0E-6 MAX_SCF 1 - &END - &OT OFF - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END OT + &END OUTER_SCF &SMEAR + ELECTRONIC_TEMPERATURE 1000. METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 1000. - &END - &MIXING - METHOD PULAY_MIXING - ALPHA 0.4 - BETA 1.0 - NPULAY 5 - PULAY_ALPHA 0.0 - &END - CHOLESKY OFF - ADDED_MOS 5 5 + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MULLIKEN OFF - &END MULLIKEN - &HIRSHFELD OFF - &END HIRSHFELD - &END PRINT &END DFT + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - A 5.42858871335 1.0 0.0 - B 0.0 5.42858871335 0.0 - C 0.00 0.00 5.42858871335 + A 5.42858871335 1.0 0.0 + B 0.0 5.42858871335 0.0 + C 0.00 0.00 5.42858871335 &END CELL - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/SI_8.xyz &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - STEPS 1 - TIMESTEP [au_t] 0.01 - &END -&END MOTION - diff --git a/tests/QS/regtest-rtp-5/si8-smearing-rtp-dens.inp b/tests/QS/regtest-rtp-5/si8-smearing-rtp-dens.inp index eb1985038d..0b8eaacfa0 100644 --- a/tests/QS/regtest-rtp-5/si8-smearing-rtp-dens.inp +++ b/tests/QS/regtest-rtp-5/si8-smearing-rtp-dens.inp @@ -1,97 +1,98 @@ &GLOBAL - PROJECT si8_smearing_dens PRINT_LEVEL MEDIUM + PROJECT si8_smearing_dens RUN_TYPE RT_PROPAGATION &END GLOBAL + +&MOTION + &MD + STEPS 1 + TIMESTEP [au_t] 0.01 + &END MD +&END MOTION + &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT - LSD BASIS_SET_FILE_NAME GTH_BASIS_SETS + LSD POTENTIAL_FILE_NAME GTH_POTENTIALS - &REAL_TIME_PROPAGATION - MAX_ITER 50 - MAT_EXP TAYLOR - DENSITY_PROPAGATION .TRUE. - MCWEENY_MAX_ITER 0 - EXP_ACCURACY 1.0E-8 - EPS_ITER 1.0E-7 - PROPAGATOR ETRS - INITIAL_WFN SCF_WFN - &END &MGRID - NGRIDS 4 CUTOFF 40 + NGRIDS 4 &END MGRID + &PRINT + &HIRSHFELD OFF + &END HIRSHFELD + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS - METHOD GPW EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 + METHOD GPW &END QS - &SCF - EPS_SCF 1.0e-7 + &REAL_TIME_PROPAGATION + DENSITY_PROPAGATION .TRUE. + EPS_ITER 1.0E-7 + EXP_ACCURACY 1.0E-8 + INITIAL_WFN SCF_WFN + MAT_EXP TAYLOR + MAX_ITER 50 + MCWEENY_MAX_ITER 0 + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION + &SCF + ADDED_MOS 5 5 + CHOLESKY OFF EPS_DIIS 1.0e-7 + EPS_SCF 1.0e-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 5 SCF_GUESS MOPAC + &MIXING + ALPHA 0.4 + BETA 1.0 + METHOD PULAY_MIXING + NPULAY 5 + PULAY_ALPHA 0.0 + &END MIXING + &OT OFF + ENERGY_GAP 0.001 + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF OFF EPS_SCF 1.0E-6 MAX_SCF 1 - &END - &OT OFF - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.001 - &END OT + &END OUTER_SCF &SMEAR + ELECTRONIC_TEMPERATURE 1000. METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 1000. - &END - &MIXING - METHOD PULAY_MIXING - ALPHA 0.4 - BETA 1.0 - NPULAY 5 - PULAY_ALPHA 0.0 - &END - CHOLESKY OFF - ADDED_MOS 5 5 + &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &MULLIKEN OFF - &END MULLIKEN - &HIRSHFELD OFF - &END HIRSHFELD - &END PRINT &END DFT + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - A 5.42858871335 1.0 0.0 - B 0.0 5.42858871335 0.0 - C 0.00 0.00 5.42858871335 + A 5.42858871335 1.0 0.0 + B 0.0 5.42858871335 0.0 + C 0.00 0.00 5.42858871335 &END CELL - &KIND Si - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - &END + &KIND Si + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/SI_8.xyz &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - STEPS 1 - TIMESTEP [au_t] 0.01 - &END -&END MOTION - diff --git a/tests/QS/regtest-scalable-gw-restart-1/G0W0_periodic_H2.inp b/tests/QS/regtest-scalable-gw-restart-1/G0W0_periodic_H2.inp index ec34a1bcdb..958bcbef57 100644 --- a/tests/QS/regtest-scalable-gw-restart-1/G0W0_periodic_H2.inp +++ b/tests/QS/regtest-scalable-gw-restart-1/G0W0_periodic_H2.inp @@ -1,31 +1,32 @@ &GLOBAL - PROJECT scalable_GW PRINT_LEVEL MEDIUM + PROJECT scalable_GW RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS SORT_BASIS EXP - POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-15 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC + ADDED_MOS -1 EPS_SCF 1.0E-5 MAX_SCF 100 - ADDED_MOS -1 + SCF_GUESS ATOMIC &END SCF &XC &XC_FUNCTIONAL PBE @@ -36,22 +37,22 @@ &BANDSTRUCTURE &GW NUM_TIME_FREQ_POINTS 6 - &END - &END + &END GW + &END BANDSTRUCTURE &END PROPERTIES &SUBSYS &CELL - ABC [angstrom] 8.000 8.000 8.000 + ABC [angstrom] 8.000 8.000 8.000 PERIODIC XY &END CELL - &KIND H - BASIS_SET ORB DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 - &END KIND &COORD - H -3.7 0.0 -0.4 - H 3.7 0.4 0.0 + H -3.7 0.0 -0.4 + H 3.7 0.4 0.0 &END COORD + &KIND H + BASIS_SET ORB DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-scalable-gw-restart-2/G0W0_periodic_H2.inp b/tests/QS/regtest-scalable-gw-restart-2/G0W0_periodic_H2.inp index ec34a1bcdb..958bcbef57 100644 --- a/tests/QS/regtest-scalable-gw-restart-2/G0W0_periodic_H2.inp +++ b/tests/QS/regtest-scalable-gw-restart-2/G0W0_periodic_H2.inp @@ -1,31 +1,32 @@ &GLOBAL - PROJECT scalable_GW PRINT_LEVEL MEDIUM + PROJECT scalable_GW RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS SORT_BASIS EXP - POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-15 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC + ADDED_MOS -1 EPS_SCF 1.0E-5 MAX_SCF 100 - ADDED_MOS -1 + SCF_GUESS ATOMIC &END SCF &XC &XC_FUNCTIONAL PBE @@ -36,22 +37,22 @@ &BANDSTRUCTURE &GW NUM_TIME_FREQ_POINTS 6 - &END - &END + &END GW + &END BANDSTRUCTURE &END PROPERTIES &SUBSYS &CELL - ABC [angstrom] 8.000 8.000 8.000 + ABC [angstrom] 8.000 8.000 8.000 PERIODIC XY &END CELL - &KIND H - BASIS_SET ORB DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 - &END KIND &COORD - H -3.7 0.0 -0.4 - H 3.7 0.4 0.0 + H -3.7 0.0 -0.4 + H 3.7 0.4 0.0 &END COORD + &KIND H + BASIS_SET ORB DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-scalable-gw-restart-3/G0W0_periodic_H2.inp b/tests/QS/regtest-scalable-gw-restart-3/G0W0_periodic_H2.inp index 87b5cd0f68..c3dc43ff63 100644 --- a/tests/QS/regtest-scalable-gw-restart-3/G0W0_periodic_H2.inp +++ b/tests/QS/regtest-scalable-gw-restart-3/G0W0_periodic_H2.inp @@ -1,31 +1,32 @@ &GLOBAL - PROJECT scalable_GW PRINT_LEVEL MEDIUM + PROJECT scalable_GW RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS SORT_BASIS EXP - POTENTIAL_FILE_NAME GTH_POTENTIALS UKS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-15 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-5 MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC &XC_FUNCTIONAL PBE @@ -36,22 +37,22 @@ &BANDSTRUCTURE &GW NUM_TIME_FREQ_POINTS 6 - &END - &END + &END GW + &END BANDSTRUCTURE &END PROPERTIES &SUBSYS &CELL - ABC [angstrom] 8.000 8.000 8.000 + ABC [angstrom] 8.000 8.000 8.000 PERIODIC XY &END CELL - &KIND H - BASIS_SET ORB DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-PBE-q1 - &END KIND &COORD - H -3.7 0.0 -0.4 - H 3.7 0.4 0.0 + H -3.7 0.0 -0.4 + H 3.7 0.4 0.0 &END COORD + &KIND H + BASIS_SET ORB DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 + &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-scalable-gw/01_G0W0_periodic_H2O.inp b/tests/QS/regtest-scalable-gw/01_G0W0_periodic_H2O.inp index 79c2ec5e0c..5856a0a8ca 100644 --- a/tests/QS/regtest-scalable-gw/01_G0W0_periodic_H2O.inp +++ b/tests/QS/regtest-scalable-gw/01_G0W0_periodic_H2O.inp @@ -1,32 +1,33 @@ &GLOBAL - PROJECT scalable_GW PRINT_LEVEL SILENT + PROJECT scalable_GW RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - BASIS_SET_FILE_NAME ./REGTEST_BASIS + BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME ./REGTEST_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS SORT_BASIS EXP - POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-15 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC + ADDED_MOS -1 EPS_SCF 1.0E-5 MAX_SCF 100 - ADDED_MOS -1 + SCF_GUESS ATOMIC &END SCF &XC &XC_FUNCTIONAL PBE @@ -35,37 +36,37 @@ &END DFT &PROPERTIES &BANDSTRUCTURE - &GW - NUM_TIME_FREQ_POINTS 6 - &END &DOS KPOINTS 1 2 2 - &END - &END + &END DOS + &GW + NUM_TIME_FREQ_POINTS 6 + &END GW + &END BANDSTRUCTURE &END PROPERTIES &SUBSYS &CELL - ABC [angstrom] 8.000 8.000 8.000 - MULTIPLE_UNIT_CELL 1 1 1 + ABC [angstrom] 8.000 8.000 8.000 + MULTIPLE_UNIT_CELL 1 1 1 PERIODIC YZ &END CELL - &KIND H - BASIS_SET ORB DZVP-GTH - BASIS_SET RI_AUX RI-dummy-regtest - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET ORB DZVP-GTH - BASIS_SET RI_AUX RI-dummy-regtest - POTENTIAL GTH-PBE-q6 - &END KIND - &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 - &END TOPOLOGY &COORD H 0.0 -0.5 -4.5 O 0.5 0.0 4.5 H 0.0 0.5 -4.5 &END COORD + &KIND H + BASIS_SET ORB DZVP-GTH + BASIS_SET RI_AUX RI-dummy-regtest + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET ORB DZVP-GTH + BASIS_SET RI_AUX RI-dummy-regtest + POTENTIAL GTH-PBE-q6 + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-scalable-gw/02_G0W0_IH_SOC_LDOS.inp b/tests/QS/regtest-scalable-gw/02_G0W0_IH_SOC_LDOS.inp index 3a7b598b0e..78ced9c159 100644 --- a/tests/QS/regtest-scalable-gw/02_G0W0_IH_SOC_LDOS.inp +++ b/tests/QS/regtest-scalable-gw/02_G0W0_IH_SOC_LDOS.inp @@ -1,33 +1,34 @@ &GLOBAL - PROJECT IH PRINT_LEVEL SILENT + PROJECT IH RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT - BASIS_SET_FILE_NAME HFX_BASIS - BASIS_SET_FILE_NAME ./REGTEST_BASIS + BASIS_SET_FILE_NAME BASIS_MOLOPT + BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME ./REGTEST_BASIS + POTENTIAL_FILE_NAME GTH_SOC_POTENTIALS SORT_BASIS EXP - POTENTIAL_FILE_NAME GTH_SOC_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-15 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC + ADDED_MOS -1 EPS_SCF 1.0E-5 MAX_SCF 100 - ADDED_MOS -1 + SCF_GUESS ATOMIC &END SCF &XC &XC_FUNCTIONAL PBE @@ -36,46 +37,46 @@ &END DFT &PROPERTIES &BANDSTRUCTURE - &GW - NUM_TIME_FREQ_POINTS 10 - EPS_FILTER 1.0E-6 - &END - &SOC - ENERGY_WINDOW 3.0 - &END &DOS - KPOINTS 1 1 2 + ENERGY_STEP 0.05 ENERGY_WINDOW 0.5 - ENERGY_STEP 0.05 + KPOINTS 1 1 2 &LDOS BIN_MESH 4 4 INTEGRATION Z - &END - &END - &END + &END LDOS + &END DOS + &GW + EPS_FILTER 1.0E-6 + NUM_TIME_FREQ_POINTS 10 + &END GW + &SOC + ENERGY_WINDOW 3.0 + &END SOC + &END BANDSTRUCTURE &END PROPERTIES &SUBSYS &CELL - ABC [angstrom] 3.000 10.000 3.000 - MULTIPLE_UNIT_CELL 1 1 1 + ABC [angstrom] 3.000 10.000 3.000 + MULTIPLE_UNIT_CELL 1 1 1 PERIODIC YZ &END CELL - &KIND H - BASIS_SET ORB DZVP-GTH - BASIS_SET RI_AUX RI-dummy-regtest - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND I - BASIS_SET ORB SZV-MOLOPT-SR-GTH - BASIS_SET RI_AUX RI-dummy-regtest - POTENTIAL GTH-PBE-q7 - &END KIND - &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 - &END TOPOLOGY &COORD I 0.5 0.0 1.0 H 0.0 0.5 -1.0 &END COORD + &KIND H + BASIS_SET ORB DZVP-GTH + BASIS_SET RI_AUX RI-dummy-regtest + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND I + BASIS_SET ORB SZV-MOLOPT-SR-GTH + BASIS_SET RI_AUX RI-dummy-regtest + POTENTIAL GTH-PBE-q7 + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-scalable-gw/03_G0W0_bandstructure_IH_chain.inp b/tests/QS/regtest-scalable-gw/03_G0W0_bandstructure_IH_chain.inp index a3aa287998..59aa0a8fa7 100644 --- a/tests/QS/regtest-scalable-gw/03_G0W0_bandstructure_IH_chain.inp +++ b/tests/QS/regtest-scalable-gw/03_G0W0_bandstructure_IH_chain.inp @@ -1,33 +1,34 @@ &GLOBAL - PROJECT IH PRINT_LEVEL SILENT + PROJECT IH RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT - BASIS_SET_FILE_NAME HFX_BASIS - BASIS_SET_FILE_NAME ./REGTEST_BASIS + BASIS_SET_FILE_NAME BASIS_MOLOPT + BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME ./REGTEST_BASIS + POTENTIAL_FILE_NAME GTH_SOC_POTENTIALS SORT_BASIS EXP - POTENTIAL_FILE_NAME GTH_SOC_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-15 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC + ADDED_MOS -1 EPS_SCF 1.0E-5 MAX_SCF 100 - ADDED_MOS -1 + SCF_GUESS ATOMIC &END SCF &XC &XC_FUNCTIONAL PBE @@ -36,47 +37,47 @@ &END DFT &PROPERTIES &BANDSTRUCTURE - &GW - NUM_TIME_FREQ_POINTS 10 - EPS_FILTER 1.0E-6 - &END - &SOC - ENERGY_WINDOW 4.0 - &END + &BANDSTRUCTURE_PATH + NPOINTS 10 + SPECIAL_POINT Gamma 0.0 0.0 0.0 + SPECIAL_POINT X 0.5 0.0 0.0 + SPECIAL_POINT Y 0.0 0.5 0.0 + SPECIAL_POINT Gamma 0.0 0.0 0.0 + &END BANDSTRUCTURE_PATH &DOS KPOINTS 2 2 1 - &END - &BANDSTRUCTURE_PATH - SPECIAL_POINT Gamma 0.0 0.0 0.0 - SPECIAL_POINT X 0.5 0.0 0.0 - SPECIAL_POINT Y 0.0 0.5 0.0 - SPECIAL_POINT Gamma 0.0 0.0 0.0 - NPOINTS 10 - &END - &END + &END DOS + &GW + EPS_FILTER 1.0E-6 + NUM_TIME_FREQ_POINTS 10 + &END GW + &SOC + ENERGY_WINDOW 4.0 + &END SOC + &END BANDSTRUCTURE &END PROPERTIES &SUBSYS &CELL - ABC [angstrom] 3.000 10.000 3.000 - MULTIPLE_UNIT_CELL 3 1 1 + ABC [angstrom] 3.000 10.000 3.000 + MULTIPLE_UNIT_CELL 3 1 1 PERIODIC XY &END CELL - &KIND H - BASIS_SET ORB DZVP-GTH - BASIS_SET RI_AUX RI-dummy-regtest - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND I - BASIS_SET ORB SZV-MOLOPT-SR-GTH - BASIS_SET RI_AUX RI-dummy-regtest - POTENTIAL GTH-PBE-q7 - &END KIND - &TOPOLOGY - MULTIPLE_UNIT_CELL 3 1 1 - &END TOPOLOGY &COORD H 0.2 0.0 0.0 I 1.2 0.0 0.0 &END COORD + &KIND H + BASIS_SET ORB DZVP-GTH + BASIS_SET RI_AUX RI-dummy-regtest + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND I + BASIS_SET ORB SZV-MOLOPT-SR-GTH + BASIS_SET RI_AUX RI-dummy-regtest + POTENTIAL GTH-PBE-q7 + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 3 1 1 + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-scalable-gw/04_G0W0_bandstructure_IH_chain_approx_kp_extrapol.inp b/tests/QS/regtest-scalable-gw/04_G0W0_bandstructure_IH_chain_approx_kp_extrapol.inp index b6232905d5..fc2056199e 100644 --- a/tests/QS/regtest-scalable-gw/04_G0W0_bandstructure_IH_chain_approx_kp_extrapol.inp +++ b/tests/QS/regtest-scalable-gw/04_G0W0_bandstructure_IH_chain_approx_kp_extrapol.inp @@ -1,33 +1,34 @@ &GLOBAL - PROJECT IH PRINT_LEVEL SILENT + PROJECT IH RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT - BASIS_SET_FILE_NAME HFX_BASIS - BASIS_SET_FILE_NAME ./REGTEST_BASIS + BASIS_SET_FILE_NAME BASIS_MOLOPT + BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME ./REGTEST_BASIS + POTENTIAL_FILE_NAME GTH_SOC_POTENTIALS SORT_BASIS EXP - POTENTIAL_FILE_NAME GTH_SOC_POTENTIALS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-15 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC + ADDED_MOS -1 EPS_SCF 1.0E-5 MAX_SCF 100 - ADDED_MOS -1 + SCF_GUESS ATOMIC &END SCF &XC &XC_FUNCTIONAL PBE @@ -36,48 +37,48 @@ &END DFT &PROPERTIES &BANDSTRUCTURE - &GW - NUM_TIME_FREQ_POINTS 10 - EPS_FILTER 1.0E-6 - APPROX_KP_EXTRAPOL - &END - &SOC - ENERGY_WINDOW 3.0 - &END + &BANDSTRUCTURE_PATH + NPOINTS 10 + SPECIAL_POINT Gamma 0.0 0.0 0.0 + SPECIAL_POINT X 0.5 0.0 0.0 + SPECIAL_POINT Y 0.0 0.5 0.0 + SPECIAL_POINT Gamma 0.0 0.0 0.0 + &END BANDSTRUCTURE_PATH &DOS KPOINTS 2 2 1 - &END - &BANDSTRUCTURE_PATH - SPECIAL_POINT Gamma 0.0 0.0 0.0 - SPECIAL_POINT X 0.5 0.0 0.0 - SPECIAL_POINT Y 0.0 0.5 0.0 - SPECIAL_POINT Gamma 0.0 0.0 0.0 - NPOINTS 10 - &END - &END + &END DOS + &GW + APPROX_KP_EXTRAPOL + EPS_FILTER 1.0E-6 + NUM_TIME_FREQ_POINTS 10 + &END GW + &SOC + ENERGY_WINDOW 3.0 + &END SOC + &END BANDSTRUCTURE &END PROPERTIES &SUBSYS &CELL - ABC [angstrom] 3.000 10.000 3.000 - MULTIPLE_UNIT_CELL 3 1 1 + ABC [angstrom] 3.000 10.000 3.000 + MULTIPLE_UNIT_CELL 3 1 1 PERIODIC XY &END CELL - &KIND H - BASIS_SET ORB DZVP-GTH - BASIS_SET RI_AUX RI-dummy-regtest - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND I - BASIS_SET ORB SZV-MOLOPT-SR-GTH - BASIS_SET RI_AUX RI-dummy-regtest - POTENTIAL GTH-PBE-q7 - &END KIND - &TOPOLOGY - MULTIPLE_UNIT_CELL 3 1 1 - &END TOPOLOGY &COORD H 0.2 0.0 0.0 I 1.2 0.0 0.0 &END COORD + &KIND H + BASIS_SET ORB DZVP-GTH + BASIS_SET RI_AUX RI-dummy-regtest + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND I + BASIS_SET ORB SZV-MOLOPT-SR-GTH + BASIS_SET RI_AUX RI-dummy-regtest + POTENTIAL GTH-PBE-q7 + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 3 1 1 + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-scalable-gw/05_G0W0_SOC_TeH_chain_open_shell.inp b/tests/QS/regtest-scalable-gw/05_G0W0_SOC_TeH_chain_open_shell.inp index 8ec84fad90..e124bbabbe 100644 --- a/tests/QS/regtest-scalable-gw/05_G0W0_SOC_TeH_chain_open_shell.inp +++ b/tests/QS/regtest-scalable-gw/05_G0W0_SOC_TeH_chain_open_shell.inp @@ -1,34 +1,35 @@ &GLOBAL - PROJECT IH PRINT_LEVEL MEDIUM + PROJECT IH RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT - BASIS_SET_FILE_NAME HFX_BASIS - BASIS_SET_FILE_NAME ./REGTEST_BASIS - SORT_BASIS EXP - POTENTIAL_FILE_NAME GTH_SOC_POTENTIALS - UKS + BASIS_SET_FILE_NAME BASIS_MOLOPT + BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME ./REGTEST_BASIS MULTIPLICITY 3 + POTENTIAL_FILE_NAME GTH_SOC_POTENTIALS + SORT_BASIS EXP + UKS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-15 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-5 MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC &XC_FUNCTIONAL PBE @@ -37,40 +38,40 @@ &END DFT &PROPERTIES &BANDSTRUCTURE - &GW - NUM_TIME_FREQ_POINTS 10 - EPS_FILTER 1.0E-6 - &END - &SOC - ENERGY_WINDOW 3.0 - &END &DOS KPOINTS 2 2 1 - &END - &END + &END DOS + &GW + EPS_FILTER 1.0E-6 + NUM_TIME_FREQ_POINTS 10 + &END GW + &SOC + ENERGY_WINDOW 3.0 + &END SOC + &END BANDSTRUCTURE &END PROPERTIES &SUBSYS &CELL - ABC [angstrom] 5.000 10.000 3.000 - MULTIPLE_UNIT_CELL 2 1 1 + ABC [angstrom] 5.000 10.000 3.000 + MULTIPLE_UNIT_CELL 2 1 1 PERIODIC XY &END CELL - &KIND H - BASIS_SET ORB DZVP-GTH - BASIS_SET RI_AUX RI-dummy-regtest - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND Te - BASIS_SET ORB SZV-MOLOPT-SR-GTH - BASIS_SET RI_AUX RI-dummy-regtest - POTENTIAL GTH-PBE-q6 - &END KIND - &TOPOLOGY - MULTIPLE_UNIT_CELL 2 1 1 - &END TOPOLOGY &COORD H 0.2 0.0 0.0 Te 1.4 0.0 0.0 &END COORD + &KIND H + BASIS_SET ORB DZVP-GTH + BASIS_SET RI_AUX RI-dummy-regtest + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND Te + BASIS_SET ORB SZV-MOLOPT-SR-GTH + BASIS_SET RI_AUX RI-dummy-regtest + POTENTIAL GTH-PBE-q6 + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 2 1 1 + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-sccs-1/H2O_sccs_td_cd5_fg.inp b/tests/QS/regtest-sccs-1/H2O_sccs_td_cd5_fg.inp index dfe45456e9..6d82ea2f2a 100644 --- a/tests/QS/regtest-sccs-1/H2O_sccs_td_cd5_fg.inp +++ b/tests/QS/regtest-sccs-1/H2O_sccs_td_cd5_fg.inp @@ -2,159 +2,158 @@ @SET DM cd5 @SET OT 0 @SET TD 1 - &GLOBAL - PROJECT H2O_sccs_td_cd5_fg - RUN_TYPE energy - PRINT_LEVEL medium + PRINT_LEVEL medium + PROJECT H2O_sccs_td_cd5_fg + RUN_TYPE energy &END GLOBAL &DEBUG - DEBUG_FORCES yes - DEBUG_STRESS_TENSOR no - EPS_NO_ERROR_CHECK 1.0E-5 - STOP_ON_MISMATCH off + DEBUG_FORCES yes + DEBUG_STRESS_TENSOR no + EPS_NO_ERROR_CHECK 1.0E-5 + STOP_ON_MISMATCH off &END DEBUG &MOTION - &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 200 - MAX_DR 0.0001 - RMS_DR 0.00003 - MAX_FORCE 0.00001 - RMS_FORCE 0.000003 - &END GEO_OPT - &PRINT - &RESTART - BACKUP_COPIES 0 - &END RESTART - &STRUCTURE_DATA - DISTANCE 1 2 - DISTANCE 1 3 - DISTANCE 2 3 - ANGLE 1 2 3 - &END STRUCTURE_DATA - &END PRINT + &GEO_OPT + MAX_DR 0.0001 + MAX_FORCE 0.00001 + MAX_ITER 200 + OPTIMIZER BFGS + RMS_DR 0.00003 + RMS_FORCE 0.000003 + &END GEO_OPT + &PRINT + &RESTART + BACKUP_COPIES 0 + &END RESTART + &STRUCTURE_DATA + ANGLE 1 2 3 + DISTANCE 1 2 + DISTANCE 1 3 + DISTANCE 2 3 + &END STRUCTURE_DATA + &END PRINT &END MOTION &FORCE_EVAL - METHOD Quickstep - # STRESS_TENSOR analytical - &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 240 - NGRIDS 4 - &RS_GRID - DISTRIBUTION_TYPE distributed - &END RS_GRID - &END MGRID - &PRINT - &SCCS ${SCCS} - &EACH - QS_SCF 1 - &END EACH - &DENSITY_GRADIENT off - &EACH - QS_SCF 0 - &END EACH - &END DENSITY_GRADIENT - &DIELECTRIC_FUNCTION off - &EACH - QS_SCF 0 - &END EACH - &END DIELECTRIC_FUNCTION - &POLARISATION_POTENTIAL off - &EACH - QS_SCF 0 - &END EACH - &END POLARISATION_POTENTIAL - &END SCCS - &END PRINT - &QS - EPS_DEFAULT 1.0E-8 - &END QS - &SCCS ${SCCS} - ALPHA [N*m^-1] 0.0 - BETA [kbar] 0.0 - DELTA_RHO 2.0E-5 - DERIVATIVE_METHOD ${DM} - DIELECTRIC_CONSTANT 78.36 - EPS_SCCS 1.0E-3 - GAMMA [mN/m] 0.0 - @IF ${OT} - EPS_SCF 0.03 - @ENDIF - @IF ${TD} - EPS_SCF 0.3 - @ENDIF - MAX_ITER 100 - # METHOD Andreussi - METHOD Fattebert-Gygi - MIXING 0.6 - &ANDREUSSI - RHO_MAX 0.001 - RHO_MIN 0.0001 - &END ANDREUSSI - &FATTEBERT-GYGI - BETA 1.3 - RHO_ZERO 0.0004 - &END FATTEBERT-GYGI - &END SCCS - &SCF - @IF ${TD} - EPS_SCF 1.0E-3 - MAX_SCF 300 - SCF_GUESS atomic - &MIXING on - ALPHA 0.2 - &END MIXING - @ENDIF - @IF ${OT} - EPS_SCF 1.0E-4 - MAX_SCF 31 - SCF_GUESS atomic - &OT on - MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE_INVERSE - &END OT - &OUTER_SCF on - EPS_SCF 1.0E-4 - MAX_SCF 50 - &END OUTER_SCF - @ENDIF - &PRINT - &RESTART - BACKUP_COPIES 0 - &EACH - QS_SCF 10 - &END EACH - &END RESTART - &END PRINT - &END SCF - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &END DFT - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - &END CELL - &COORD - O 4.9999870401 4.5606769781 4.5606769833 - H 5.0000000491 4.4536015938 5.5327585878 - H 5.0000000214 5.5327585972 4.4536017371 - &END COORD - &KIND H - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE-q6 - &END KIND - &END SUBSYS + METHOD Quickstep + # STRESS_TENSOR analytical + &DFT + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS + &MGRID + CUTOFF 240 + NGRIDS 4 + &RS_GRID + DISTRIBUTION_TYPE distributed + &END RS_GRID + &END MGRID + &PRINT + &SCCS ${SCCS} + &DENSITY_GRADIENT off + &EACH + QS_SCF 0 + &END EACH + &END DENSITY_GRADIENT + &DIELECTRIC_FUNCTION off + &EACH + QS_SCF 0 + &END EACH + &END DIELECTRIC_FUNCTION + &EACH + QS_SCF 1 + &END EACH + &POLARISATION_POTENTIAL off + &EACH + QS_SCF 0 + &END EACH + &END POLARISATION_POTENTIAL + &END SCCS + &END PRINT + &QS + EPS_DEFAULT 1.0E-8 + &END QS + &SCCS ${SCCS} + ALPHA [N*m^-1] 0.0 + BETA [kbar] 0.0 + DELTA_RHO 2.0E-5 + DERIVATIVE_METHOD ${DM} + DIELECTRIC_CONSTANT 78.36 + EPS_SCCS 1.0E-3 + GAMMA [mN/m] 0.0 +@IF ${OT} + EPS_SCF 0.03 +@ENDIF +@IF ${TD} + EPS_SCF 0.3 +@ENDIF + MAX_ITER 100 + # METHOD Andreussi + METHOD Fattebert-Gygi + MIXING 0.6 + &ANDREUSSI + RHO_MAX 0.001 + RHO_MIN 0.0001 + &END ANDREUSSI + &FATTEBERT-GYGI + BETA 1.3 + RHO_ZERO 0.0004 + &END FATTEBERT-GYGI + &END SCCS + &SCF +@IF ${TD} + EPS_SCF 1.0E-3 + MAX_SCF 300 + SCF_GUESS atomic + &MIXING on + ALPHA 0.2 + &END MIXING +@ENDIF +@IF ${OT} + EPS_SCF 1.0E-4 + MAX_SCF 31 + SCF_GUESS atomic + &OT on + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF on + EPS_SCF 1.0E-4 + MAX_SCF 50 + &END OUTER_SCF +@ENDIF + &PRINT + &RESTART + BACKUP_COPIES 0 + &EACH + QS_SCF 10 + &END EACH + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + &END CELL + &COORD + O 4.9999870401 4.5606769781 4.5606769833 + H 5.0000000491 4.4536015938 5.5327585878 + H 5.0000000214 5.5327585972 4.4536017371 + &END COORD + &KIND H + BASIS_SET DZVP-MOLOPT-SR-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-MOLOPT-SR-GTH + POTENTIAL GTH-PBE-q6 + &END KIND + &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-sccs-1/H2O_sccs_td_fft.inp b/tests/QS/regtest-sccs-1/H2O_sccs_td_fft.inp index 2e832917d4..4a8a2f4e60 100644 --- a/tests/QS/regtest-sccs-1/H2O_sccs_td_fft.inp +++ b/tests/QS/regtest-sccs-1/H2O_sccs_td_fft.inp @@ -2,159 +2,158 @@ @SET DM fft @SET OT 0 @SET TD 1 - &GLOBAL - PROJECT H2O_sccs_td_fft - RUN_TYPE energy - PRINT_LEVEL medium + PRINT_LEVEL medium + PROJECT H2O_sccs_td_fft + RUN_TYPE energy &END GLOBAL &DEBUG - DEBUG_FORCES yes - DEBUG_STRESS_TENSOR no - EPS_NO_ERROR_CHECK 1.0E-5 - STOP_ON_MISMATCH off + DEBUG_FORCES yes + DEBUG_STRESS_TENSOR no + EPS_NO_ERROR_CHECK 1.0E-5 + STOP_ON_MISMATCH off &END DEBUG &MOTION - &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 200 - MAX_DR 0.0001 - RMS_DR 0.00003 - MAX_FORCE 0.00001 - RMS_FORCE 0.000003 - &END GEO_OPT - &PRINT - &RESTART - BACKUP_COPIES 0 - &END RESTART - &STRUCTURE_DATA - DISTANCE 1 2 - DISTANCE 1 3 - DISTANCE 2 3 - ANGLE 1 2 3 - &END STRUCTURE_DATA - &END PRINT + &GEO_OPT + MAX_DR 0.0001 + MAX_FORCE 0.00001 + MAX_ITER 200 + OPTIMIZER BFGS + RMS_DR 0.00003 + RMS_FORCE 0.000003 + &END GEO_OPT + &PRINT + &RESTART + BACKUP_COPIES 0 + &END RESTART + &STRUCTURE_DATA + ANGLE 1 2 3 + DISTANCE 1 2 + DISTANCE 1 3 + DISTANCE 2 3 + &END STRUCTURE_DATA + &END PRINT &END MOTION &FORCE_EVAL - METHOD Quickstep - # STRESS_TENSOR analytical - &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 240 - NGRIDS 4 - &RS_GRID - DISTRIBUTION_TYPE distributed - &END RS_GRID - &END MGRID - &PRINT - &SCCS ${SCCS} - &EACH - QS_SCF 1 - &END EACH - &DENSITY_GRADIENT off - &EACH - QS_SCF 0 - &END EACH - &END DENSITY_GRADIENT - &DIELECTRIC_FUNCTION off - &EACH - QS_SCF 0 - &END EACH - &END DIELECTRIC_FUNCTION - &POLARISATION_POTENTIAL off - &EACH - QS_SCF 0 - &END EACH - &END POLARISATION_POTENTIAL - &END SCCS - &END PRINT - &QS - EPS_DEFAULT 1.0E-8 - &END QS - &SCCS ${SCCS} - ALPHA [N*m^-1] 0.0 - BETA [kbar] 0.0 - DELTA_RHO 2.0E-5 - DERIVATIVE_METHOD ${DM} - DIELECTRIC_CONSTANT 78.36 - EPS_SCCS 1.0E-3 - GAMMA [mN/m] 0.0 - @IF ${OT} - EPS_SCF 0.03 - @ENDIF - @IF ${TD} - EPS_SCF 0.3 - @ENDIF - MAX_ITER 100 - METHOD Andreussi - # METHOD Fattebert-Gygi - MIXING 0.6 - &ANDREUSSI - RHO_MAX 0.001 - RHO_MIN 0.0001 - &END ANDREUSSI - &FATTEBERT-GYGI - BETA 1.3 - RHO_ZERO 0.0004 - &END FATTEBERT-GYGI - &END SCCS - &SCF - @IF ${TD} - EPS_SCF 1.0E-3 - MAX_SCF 300 - SCF_GUESS atomic - &MIXING on - ALPHA 0.2 - &END MIXING - @ENDIF - @IF ${OT} - EPS_SCF 1.0E-4 - MAX_SCF 31 - SCF_GUESS atomic - &OT on - MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE_INVERSE - &END OT - &OUTER_SCF on - EPS_SCF 1.0E-4 - MAX_SCF 50 - &END OUTER_SCF - @ENDIF - &PRINT - &RESTART - BACKUP_COPIES 0 - &EACH - QS_SCF 10 - &END EACH - &END RESTART - &END PRINT - &END SCF - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &END DFT - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - &END CELL - &COORD - O 4.9999870401 4.5606769781 4.5606769833 - H 5.0000000491 4.4536015938 5.5327585878 - H 5.0000000214 5.5327585972 4.4536017371 - &END COORD - &KIND H - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE-q6 - &END KIND - &END SUBSYS + METHOD Quickstep + # STRESS_TENSOR analytical + &DFT + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS + &MGRID + CUTOFF 240 + NGRIDS 4 + &RS_GRID + DISTRIBUTION_TYPE distributed + &END RS_GRID + &END MGRID + &PRINT + &SCCS ${SCCS} + &DENSITY_GRADIENT off + &EACH + QS_SCF 0 + &END EACH + &END DENSITY_GRADIENT + &DIELECTRIC_FUNCTION off + &EACH + QS_SCF 0 + &END EACH + &END DIELECTRIC_FUNCTION + &EACH + QS_SCF 1 + &END EACH + &POLARISATION_POTENTIAL off + &EACH + QS_SCF 0 + &END EACH + &END POLARISATION_POTENTIAL + &END SCCS + &END PRINT + &QS + EPS_DEFAULT 1.0E-8 + &END QS + &SCCS ${SCCS} + ALPHA [N*m^-1] 0.0 + BETA [kbar] 0.0 + DELTA_RHO 2.0E-5 + DERIVATIVE_METHOD ${DM} + DIELECTRIC_CONSTANT 78.36 + EPS_SCCS 1.0E-3 + GAMMA [mN/m] 0.0 +@IF ${OT} + EPS_SCF 0.03 +@ENDIF +@IF ${TD} + EPS_SCF 0.3 +@ENDIF + MAX_ITER 100 + METHOD Andreussi + # METHOD Fattebert-Gygi + MIXING 0.6 + &ANDREUSSI + RHO_MAX 0.001 + RHO_MIN 0.0001 + &END ANDREUSSI + &FATTEBERT-GYGI + BETA 1.3 + RHO_ZERO 0.0004 + &END FATTEBERT-GYGI + &END SCCS + &SCF +@IF ${TD} + EPS_SCF 1.0E-3 + MAX_SCF 300 + SCF_GUESS atomic + &MIXING on + ALPHA 0.2 + &END MIXING +@ENDIF +@IF ${OT} + EPS_SCF 1.0E-4 + MAX_SCF 31 + SCF_GUESS atomic + &OT on + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF on + EPS_SCF 1.0E-4 + MAX_SCF 50 + &END OUTER_SCF +@ENDIF + &PRINT + &RESTART + BACKUP_COPIES 0 + &EACH + QS_SCF 10 + &END EACH + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + &END CELL + &COORD + O 4.9999870401 4.5606769781 4.5606769833 + H 5.0000000491 4.4536015938 5.5327585878 + H 5.0000000214 5.5327585972 4.4536017371 + &END COORD + &KIND H + BASIS_SET DZVP-MOLOPT-SR-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-MOLOPT-SR-GTH + POTENTIAL GTH-PBE-q6 + &END KIND + &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-sccs-2/H2O_sccs_otdiis_cd5.inp b/tests/QS/regtest-sccs-2/H2O_sccs_otdiis_cd5.inp index 6c446e5eae..11f760c223 100644 --- a/tests/QS/regtest-sccs-2/H2O_sccs_otdiis_cd5.inp +++ b/tests/QS/regtest-sccs-2/H2O_sccs_otdiis_cd5.inp @@ -2,159 +2,158 @@ @SET DM cd5 @SET OT 1 @SET TD 0 - &GLOBAL - PROJECT H2O_sccs_otdiis_cd5 - RUN_TYPE energy - PRINT_LEVEL medium + PRINT_LEVEL medium + PROJECT H2O_sccs_otdiis_cd5 + RUN_TYPE energy &END GLOBAL &DEBUG - DEBUG_FORCES yes - DEBUG_STRESS_TENSOR no - EPS_NO_ERROR_CHECK 1.0E-5 - STOP_ON_MISMATCH off + DEBUG_FORCES yes + DEBUG_STRESS_TENSOR no + EPS_NO_ERROR_CHECK 1.0E-5 + STOP_ON_MISMATCH off &END DEBUG &MOTION - &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 200 - MAX_DR 0.0001 - RMS_DR 0.00003 - MAX_FORCE 0.00001 - RMS_FORCE 0.000003 - &END GEO_OPT - &PRINT - &RESTART - BACKUP_COPIES 0 - &END RESTART - &STRUCTURE_DATA - DISTANCE 1 2 - DISTANCE 1 3 - DISTANCE 2 3 - ANGLE 1 2 3 - &END STRUCTURE_DATA - &END PRINT + &GEO_OPT + MAX_DR 0.0001 + MAX_FORCE 0.00001 + MAX_ITER 200 + OPTIMIZER BFGS + RMS_DR 0.00003 + RMS_FORCE 0.000003 + &END GEO_OPT + &PRINT + &RESTART + BACKUP_COPIES 0 + &END RESTART + &STRUCTURE_DATA + ANGLE 1 2 3 + DISTANCE 1 2 + DISTANCE 1 3 + DISTANCE 2 3 + &END STRUCTURE_DATA + &END PRINT &END MOTION &FORCE_EVAL - METHOD Quickstep - # STRESS_TENSOR analytical - &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 240 - NGRIDS 4 - &RS_GRID - DISTRIBUTION_TYPE distributed - &END RS_GRID - &END MGRID - &PRINT - &SCCS ${SCCS} - &EACH - QS_SCF 1 - &END EACH - &DENSITY_GRADIENT off - &EACH - QS_SCF 0 - &END EACH - &END DENSITY_GRADIENT - &DIELECTRIC_FUNCTION off - &EACH - QS_SCF 0 - &END EACH - &END DIELECTRIC_FUNCTION - &POLARISATION_POTENTIAL off - &EACH - QS_SCF 0 - &END EACH - &END POLARISATION_POTENTIAL - &END SCCS - &END PRINT - &QS - EPS_DEFAULT 1.0E-8 - &END QS - &SCCS ${SCCS} - ALPHA [N*m^-1] 0.0 - BETA [kbar] 0.0 - DELTA_RHO 2.0E-5 - DERIVATIVE_METHOD ${DM} - DIELECTRIC_CONSTANT 78.36 - EPS_SCCS 1.0E-3 - GAMMA [mN/m] 0.0 - @IF ${OT} - EPS_SCF 0.03 - @ENDIF - @IF ${TD} - EPS_SCF 0.3 - @ENDIF - MAX_ITER 100 - METHOD Andreussi - # METHOD Fattebert-Gygi - MIXING 0.6 - &ANDREUSSI - RHO_MAX 0.001 - RHO_MIN 0.0001 - &END ANDREUSSI - &FATTEBERT-GYGI - BETA 1.3 - RHO_ZERO 0.0004 - &END FATTEBERT-GYGI - &END SCCS - &SCF - @IF ${TD} - EPS_SCF 1.0E-3 - MAX_SCF 300 - SCF_GUESS atomic - &MIXING on - ALPHA 0.2 - &END MIXING - @ENDIF - @IF ${OT} - EPS_SCF 1.0E-4 - MAX_SCF 31 - SCF_GUESS atomic - &OT on - MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE_INVERSE - &END OT - &OUTER_SCF on - EPS_SCF 1.0E-4 - MAX_SCF 50 - &END OUTER_SCF - @ENDIF - &PRINT - &RESTART - BACKUP_COPIES 0 - &EACH - QS_SCF 10 - &END EACH - &END RESTART - &END PRINT - &END SCF - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &END DFT - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - &END CELL - &COORD - O 4.9999870401 4.5606769781 4.5606769833 - H 5.0000000491 4.4536015938 5.5327585878 - H 5.0000000214 5.5327585972 4.4536017371 - &END COORD - &KIND H - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE-q6 - &END KIND - &END SUBSYS + METHOD Quickstep + # STRESS_TENSOR analytical + &DFT + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS + &MGRID + CUTOFF 240 + NGRIDS 4 + &RS_GRID + DISTRIBUTION_TYPE distributed + &END RS_GRID + &END MGRID + &PRINT + &SCCS ${SCCS} + &DENSITY_GRADIENT off + &EACH + QS_SCF 0 + &END EACH + &END DENSITY_GRADIENT + &DIELECTRIC_FUNCTION off + &EACH + QS_SCF 0 + &END EACH + &END DIELECTRIC_FUNCTION + &EACH + QS_SCF 1 + &END EACH + &POLARISATION_POTENTIAL off + &EACH + QS_SCF 0 + &END EACH + &END POLARISATION_POTENTIAL + &END SCCS + &END PRINT + &QS + EPS_DEFAULT 1.0E-8 + &END QS + &SCCS ${SCCS} + ALPHA [N*m^-1] 0.0 + BETA [kbar] 0.0 + DELTA_RHO 2.0E-5 + DERIVATIVE_METHOD ${DM} + DIELECTRIC_CONSTANT 78.36 + EPS_SCCS 1.0E-3 + GAMMA [mN/m] 0.0 +@IF ${OT} + EPS_SCF 0.03 +@ENDIF +@IF ${TD} + EPS_SCF 0.3 +@ENDIF + MAX_ITER 100 + METHOD Andreussi + # METHOD Fattebert-Gygi + MIXING 0.6 + &ANDREUSSI + RHO_MAX 0.001 + RHO_MIN 0.0001 + &END ANDREUSSI + &FATTEBERT-GYGI + BETA 1.3 + RHO_ZERO 0.0004 + &END FATTEBERT-GYGI + &END SCCS + &SCF +@IF ${TD} + EPS_SCF 1.0E-3 + MAX_SCF 300 + SCF_GUESS atomic + &MIXING on + ALPHA 0.2 + &END MIXING +@ENDIF +@IF ${OT} + EPS_SCF 1.0E-4 + MAX_SCF 31 + SCF_GUESS atomic + &OT on + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF on + EPS_SCF 1.0E-4 + MAX_SCF 50 + &END OUTER_SCF +@ENDIF + &PRINT + &RESTART + BACKUP_COPIES 0 + &EACH + QS_SCF 10 + &END EACH + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + &END CELL + &COORD + O 4.9999870401 4.5606769781 4.5606769833 + H 5.0000000491 4.4536015938 5.5327585878 + H 5.0000000214 5.5327585972 4.4536017371 + &END COORD + &KIND H + BASIS_SET DZVP-MOLOPT-SR-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-MOLOPT-SR-GTH + POTENTIAL GTH-PBE-q6 + &END KIND + &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-sccs-3/H2O_sccs_td_cd5.inp b/tests/QS/regtest-sccs-3/H2O_sccs_td_cd5.inp index 0c67bbe3dd..87bd9fc965 100644 --- a/tests/QS/regtest-sccs-3/H2O_sccs_td_cd5.inp +++ b/tests/QS/regtest-sccs-3/H2O_sccs_td_cd5.inp @@ -2,159 +2,158 @@ @SET DM cd5 @SET OT 0 @SET TD 1 - &GLOBAL - PROJECT H2O_sccs_td_cd5 - RUN_TYPE energy - PRINT_LEVEL medium + PRINT_LEVEL medium + PROJECT H2O_sccs_td_cd5 + RUN_TYPE energy &END GLOBAL &DEBUG - DEBUG_FORCES yes - DEBUG_STRESS_TENSOR no - EPS_NO_ERROR_CHECK 1.0E-5 - STOP_ON_MISMATCH off + DEBUG_FORCES yes + DEBUG_STRESS_TENSOR no + EPS_NO_ERROR_CHECK 1.0E-5 + STOP_ON_MISMATCH off &END DEBUG &MOTION - &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 200 - MAX_DR 0.0001 - RMS_DR 0.00003 - MAX_FORCE 0.00001 - RMS_FORCE 0.000003 - &END GEO_OPT - &PRINT - &RESTART - BACKUP_COPIES 0 - &END RESTART - &STRUCTURE_DATA - DISTANCE 1 2 - DISTANCE 1 3 - DISTANCE 2 3 - ANGLE 1 2 3 - &END STRUCTURE_DATA - &END PRINT + &GEO_OPT + MAX_DR 0.0001 + MAX_FORCE 0.00001 + MAX_ITER 200 + OPTIMIZER BFGS + RMS_DR 0.00003 + RMS_FORCE 0.000003 + &END GEO_OPT + &PRINT + &RESTART + BACKUP_COPIES 0 + &END RESTART + &STRUCTURE_DATA + ANGLE 1 2 3 + DISTANCE 1 2 + DISTANCE 1 3 + DISTANCE 2 3 + &END STRUCTURE_DATA + &END PRINT &END MOTION &FORCE_EVAL - METHOD Quickstep - # STRESS_TENSOR analytical - &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 240 - NGRIDS 4 - &RS_GRID - DISTRIBUTION_TYPE distributed - &END RS_GRID - &END MGRID - &PRINT - &SCCS ${SCCS} - &EACH - QS_SCF 1 - &END EACH - &DENSITY_GRADIENT off - &EACH - QS_SCF 0 - &END EACH - &END DENSITY_GRADIENT - &DIELECTRIC_FUNCTION off - &EACH - QS_SCF 0 - &END EACH - &END DIELECTRIC_FUNCTION - &POLARISATION_POTENTIAL off - &EACH - QS_SCF 0 - &END EACH - &END POLARISATION_POTENTIAL - &END SCCS - &END PRINT - &QS - EPS_DEFAULT 1.0E-8 - &END QS - &SCCS ${SCCS} - ALPHA [N*m^-1] 0.0 - BETA [kbar] 0.0 - DELTA_RHO 2.0E-5 - DERIVATIVE_METHOD ${DM} - DIELECTRIC_CONSTANT 78.36 - EPS_SCCS 1.0E-3 - GAMMA [mN/m] 0.0 - @IF ${OT} - EPS_SCF 0.03 - @ENDIF - @IF ${TD} - EPS_SCF 0.3 - @ENDIF - MAX_ITER 100 - METHOD Andreussi - # METHOD Fattebert-Gygi - MIXING 0.6 - &ANDREUSSI - RHO_MAX 0.001 - RHO_MIN 0.0001 - &END ANDREUSSI - &FATTEBERT-GYGI - BETA 1.3 - RHO_ZERO 0.0004 - &END FATTEBERT-GYGI - &END SCCS - &SCF - @IF ${TD} - EPS_SCF 1.0E-3 - MAX_SCF 300 - SCF_GUESS atomic - &MIXING on - ALPHA 0.2 - &END MIXING - @ENDIF - @IF ${OT} - EPS_SCF 1.0E-4 - MAX_SCF 31 - SCF_GUESS atomic - &OT on - MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE_INVERSE - &END OT - &OUTER_SCF on - EPS_SCF 1.0E-4 - MAX_SCF 50 - &END OUTER_SCF - @ENDIF - &PRINT - &RESTART - BACKUP_COPIES 0 - &EACH - QS_SCF 10 - &END EACH - &END RESTART - &END PRINT - &END SCF - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &END DFT - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - &END CELL - &COORD - O 4.9999870401 4.5606769781 4.5606769833 - H 5.0000000491 4.4536015938 5.5327585878 - H 5.0000000214 5.5327585972 4.4536017371 - &END COORD - &KIND H - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE-q6 - &END KIND - &END SUBSYS + METHOD Quickstep + # STRESS_TENSOR analytical + &DFT + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS + &MGRID + CUTOFF 240 + NGRIDS 4 + &RS_GRID + DISTRIBUTION_TYPE distributed + &END RS_GRID + &END MGRID + &PRINT + &SCCS ${SCCS} + &DENSITY_GRADIENT off + &EACH + QS_SCF 0 + &END EACH + &END DENSITY_GRADIENT + &DIELECTRIC_FUNCTION off + &EACH + QS_SCF 0 + &END EACH + &END DIELECTRIC_FUNCTION + &EACH + QS_SCF 1 + &END EACH + &POLARISATION_POTENTIAL off + &EACH + QS_SCF 0 + &END EACH + &END POLARISATION_POTENTIAL + &END SCCS + &END PRINT + &QS + EPS_DEFAULT 1.0E-8 + &END QS + &SCCS ${SCCS} + ALPHA [N*m^-1] 0.0 + BETA [kbar] 0.0 + DELTA_RHO 2.0E-5 + DERIVATIVE_METHOD ${DM} + DIELECTRIC_CONSTANT 78.36 + EPS_SCCS 1.0E-3 + GAMMA [mN/m] 0.0 +@IF ${OT} + EPS_SCF 0.03 +@ENDIF +@IF ${TD} + EPS_SCF 0.3 +@ENDIF + MAX_ITER 100 + METHOD Andreussi + # METHOD Fattebert-Gygi + MIXING 0.6 + &ANDREUSSI + RHO_MAX 0.001 + RHO_MIN 0.0001 + &END ANDREUSSI + &FATTEBERT-GYGI + BETA 1.3 + RHO_ZERO 0.0004 + &END FATTEBERT-GYGI + &END SCCS + &SCF +@IF ${TD} + EPS_SCF 1.0E-3 + MAX_SCF 300 + SCF_GUESS atomic + &MIXING on + ALPHA 0.2 + &END MIXING +@ENDIF +@IF ${OT} + EPS_SCF 1.0E-4 + MAX_SCF 31 + SCF_GUESS atomic + &OT on + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF on + EPS_SCF 1.0E-4 + MAX_SCF 50 + &END OUTER_SCF +@ENDIF + &PRINT + &RESTART + BACKUP_COPIES 0 + &EACH + QS_SCF 10 + &END EACH + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + &END CELL + &COORD + O 4.9999870401 4.5606769781 4.5606769833 + H 5.0000000491 4.4536015938 5.5327585878 + H 5.0000000214 5.5327585972 4.4536017371 + &END COORD + &KIND H + BASIS_SET DZVP-MOLOPT-SR-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-MOLOPT-SR-GTH + POTENTIAL GTH-PBE-q6 + &END KIND + &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-sccs-3/H2O_sccs_td_cd5_geo_opt.inp b/tests/QS/regtest-sccs-3/H2O_sccs_td_cd5_geo_opt.inp index df64c5d424..d7e3c17733 100644 --- a/tests/QS/regtest-sccs-3/H2O_sccs_td_cd5_geo_opt.inp +++ b/tests/QS/regtest-sccs-3/H2O_sccs_td_cd5_geo_opt.inp @@ -2,163 +2,161 @@ @SET DM cd5 @SET OT 0 @SET TD 1 - &GLOBAL - PROJECT H2O_sccs_td_cd5 - RUN_TYPE geo_opt - PRINT_LEVEL medium + PRINT_LEVEL medium + PROJECT H2O_sccs_td_cd5 + RUN_TYPE geo_opt &END GLOBAL &DEBUG - DEBUG_FORCES yes - DEBUG_STRESS_TENSOR no - EPS_NO_ERROR_CHECK 1.0E-5 - STOP_ON_MISMATCH off + DEBUG_FORCES yes + DEBUG_STRESS_TENSOR no + EPS_NO_ERROR_CHECK 1.0E-5 + STOP_ON_MISMATCH off &END DEBUG #&EXT_RESTART # RESTART_FILE_NAME H2O_sccs-1.restart #&END EXT_RESTART - &MOTION - &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 1 - MAX_DR 0.001 - RMS_DR 0.0003 - MAX_FORCE 0.0001 - RMS_FORCE 0.00003 - &END GEO_OPT - &PRINT - &RESTART - BACKUP_COPIES 0 - &END RESTART - &STRUCTURE_DATA - DISTANCE 1 2 - DISTANCE 1 3 - DISTANCE 2 3 - ANGLE 1 2 3 - &END STRUCTURE_DATA - &END PRINT + &GEO_OPT + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 1 + OPTIMIZER BFGS + RMS_DR 0.0003 + RMS_FORCE 0.00003 + &END GEO_OPT + &PRINT + &RESTART + BACKUP_COPIES 0 + &END RESTART + &STRUCTURE_DATA + ANGLE 1 2 3 + DISTANCE 1 2 + DISTANCE 1 3 + DISTANCE 2 3 + &END STRUCTURE_DATA + &END PRINT &END MOTION &FORCE_EVAL - METHOD Quickstep - # STRESS_TENSOR analytical - &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 240 - NGRIDS 4 - &RS_GRID - DISTRIBUTION_TYPE distributed - &END RS_GRID - &END MGRID - &PRINT - &SCCS ${SCCS} - &EACH - QS_SCF 1 - &END EACH - &DENSITY_GRADIENT off - &EACH - QS_SCF 0 - &END EACH - &END DENSITY_GRADIENT - &DIELECTRIC_FUNCTION on - &EACH - QS_SCF 0 - &END EACH - &END DIELECTRIC_FUNCTION - &POLARISATION_POTENTIAL on - &EACH - QS_SCF 0 - &END EACH - &END POLARISATION_POTENTIAL - &END SCCS - &END PRINT - &QS - EPS_DEFAULT 1.0E-8 - &END QS - &SCCS ${SCCS} - ALPHA [N*m^-1] 0.0 - BETA [kbar] 0.0 - DELTA_RHO 2.0E-5 - DERIVATIVE_METHOD ${DM} - DIELECTRIC_CONSTANT 78.36 - EPS_SCCS 1.0E-3 - GAMMA [mN/m] 0.0 - @IF ${OT} - EPS_SCF 0.0 - @ENDIF - @IF ${TD} - EPS_SCF 0.0 - @ENDIF - MAX_ITER 100 - METHOD Andreussi - # METHOD Fattebert-Gygi - MIXING 0.6 - &ANDREUSSI - RHO_MAX 0.001 - RHO_MIN 0.0001 - &END ANDREUSSI - &FATTEBERT-GYGI - BETA 1.3 - RHO_ZERO 0.0004 - &END FATTEBERT-GYGI - &END SCCS - &SCF - @IF ${TD} - EPS_SCF 1.0E-3 - MAX_SCF 300 - SCF_GUESS restart - &MIXING on - ALPHA 0.2 - &END MIXING - @ENDIF - @IF ${OT} - EPS_SCF 1.0E-4 - MAX_SCF 31 - SCF_GUESS restart - &OT on - MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE_INVERSE - &END OT - &OUTER_SCF on - EPS_SCF 1.0E-4 - MAX_SCF 50 - &END OUTER_SCF - @ENDIF - &PRINT - &RESTART - BACKUP_COPIES 0 - &EACH - QS_SCF 10 - &END EACH - &END RESTART - &END PRINT - &END SCF - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &END DFT - &SUBSYS - &CELL - ABC 8.0 8.0 8.0 - &END CELL - &COORD - O 4.9999870401 4.5606769781 4.5606769833 - H 5.0000000491 4.4536015938 5.5327585878 - H 5.0000000214 5.5327585972 4.4536017371 - &END COORD - &KIND H - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE-q6 - &END KIND - &END SUBSYS + METHOD Quickstep + # STRESS_TENSOR analytical + &DFT + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS + &MGRID + CUTOFF 240 + NGRIDS 4 + &RS_GRID + DISTRIBUTION_TYPE distributed + &END RS_GRID + &END MGRID + &PRINT + &SCCS ${SCCS} + &DENSITY_GRADIENT off + &EACH + QS_SCF 0 + &END EACH + &END DENSITY_GRADIENT + &DIELECTRIC_FUNCTION on + &EACH + QS_SCF 0 + &END EACH + &END DIELECTRIC_FUNCTION + &EACH + QS_SCF 1 + &END EACH + &POLARISATION_POTENTIAL on + &EACH + QS_SCF 0 + &END EACH + &END POLARISATION_POTENTIAL + &END SCCS + &END PRINT + &QS + EPS_DEFAULT 1.0E-8 + &END QS + &SCCS ${SCCS} + ALPHA [N*m^-1] 0.0 + BETA [kbar] 0.0 + DELTA_RHO 2.0E-5 + DERIVATIVE_METHOD ${DM} + DIELECTRIC_CONSTANT 78.36 + EPS_SCCS 1.0E-3 + GAMMA [mN/m] 0.0 +@IF ${OT} + EPS_SCF 0.0 +@ENDIF +@IF ${TD} + EPS_SCF 0.0 +@ENDIF + MAX_ITER 100 + METHOD Andreussi + # METHOD Fattebert-Gygi + MIXING 0.6 + &ANDREUSSI + RHO_MAX 0.001 + RHO_MIN 0.0001 + &END ANDREUSSI + &FATTEBERT-GYGI + BETA 1.3 + RHO_ZERO 0.0004 + &END FATTEBERT-GYGI + &END SCCS + &SCF +@IF ${TD} + EPS_SCF 1.0E-3 + MAX_SCF 300 + SCF_GUESS restart + &MIXING on + ALPHA 0.2 + &END MIXING +@ENDIF +@IF ${OT} + EPS_SCF 1.0E-4 + MAX_SCF 31 + SCF_GUESS restart + &OT on + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF on + EPS_SCF 1.0E-4 + MAX_SCF 50 + &END OUTER_SCF +@ENDIF + &PRINT + &RESTART + BACKUP_COPIES 0 + &EACH + QS_SCF 10 + &END EACH + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + &END CELL + &COORD + O 4.9999870401 4.5606769781 4.5606769833 + H 5.0000000491 4.4536015938 5.5327585878 + H 5.0000000214 5.5327585972 4.4536017371 + &END COORD + &KIND H + BASIS_SET DZVP-MOLOPT-SR-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-MOLOPT-SR-GTH + POTENTIAL GTH-PBE-q6 + &END KIND + &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-slab/hbn3_1h2o_dipcor_ff.inp b/tests/QS/regtest-slab/hbn3_1h2o_dipcor_ff.inp index 60fb8b5419..de16e17db9 100644 --- a/tests/QS/regtest-slab/hbn3_1h2o_dipcor_ff.inp +++ b/tests/QS/regtest-slab/hbn3_1h2o_dipcor_ff.inp @@ -1,149 +1,136 @@ @SET PROJECT hbn3_1h2o_dipcor_ff @SET RESFILE hbn3_1h2o_dipcor_ff @SET XYZ hbn3x_1h2o.xyz - @SET RUN ENERGY_FORCE @SET TIME 80000 - @SET RESTART 0 @SET HESSIAN 0 @SET PROPERTIES 0 @SET GUESS ATOMIC - @SET EPSSCF 5.E-4 @SET FORCE 5.E-4 - &GLOBAL - PROJECT ${PROJECT} - PRINT_LEVEL LOW - RUN_TYPE ${RUN} FLUSH_SHOULD_FLUSH T - PREFERRED_DIAG_LIBRARY ELPA - WALLTIME ${TIME} + PREFERRED_DIAG_LIBRARY ELPA + PRINT_LEVEL LOW + PROJECT ${PROJECT} + RUN_TYPE ${RUN} + WALLTIME ${TIME} &END GLOBAL &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &EACH - QS_SCF 0 - &END - FILENAME =${PROJECT}.forces - ADD_LAST NUMERIC - &END - - &DISTRIBUTION - &END - &END &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS - RESTART_FILE_NAME ${RESFILE}-RESTART.wfn - &MGRID - NGRIDS 5 - CUTOFF 200 -# REL_CUTOFF 50 - &END MGRID - &QS - METHOD GPW - EXTRAPOLATION PS - EXTRAPOLATION_ORDER 4 - &END QS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS + RESTART_FILE_NAME ${RESFILE}-RESTART.wfn SURFACE_DIPOLE_CORRECTION SURF_DIP_DIR Z + &MGRID + CUTOFF 200 + NGRIDS 5 + # REL_CUTOFF 50 + &END MGRID + &PRINT + &MOMENTS + &END MOMENTS + # &MULLIKEN + # FILENAME =${PROJECT}.mulliken + # &END + # &tot_density_cube + # &EACH + # QS_SCF 0 + # &END + # ADD_LAST NUMERIC + # &END + &V_HARTREE_CUBE + FILENAME =${PROJECT}_espot.cube + &END V_HARTREE_CUBE + &END PRINT + &QS + EXTRAPOLATION PS + EXTRAPOLATION_ORDER 4 + METHOD GPW + &END QS &SCF EPS_SCF ${EPSSCF} IGNORE_CONVERGENCE_FAILURE MAX_SCF 4 - SCF_GUESS ${GUESS} + SCF_GUESS ${GUESS} &OT + LINE_SEARCH 2PNT MINIMIZER CG PRECONDITIONER FULL_SINGLE_INVERSE - LINE_SEARCH 2PNT &END OT &OUTER_SCF OFF - MAX_SCF 10 EPS_SCF ${EPSSCF} + MAX_SCF 10 &END OUTER_SCF - &PRINT &RESTART - &EACH - QS_SCF 50 - &END ADD_LAST NUMERIC - &END - &END + &EACH + QS_SCF 50 + &END EACH + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL &PBE - &END + &END PBE &END XC_FUNCTIONAL &XC_GRID - XC_SMOOTH_RHO NN50 XC_DERIV NN50_SMOOTH - &END -# &VDW_POTENTIAL -# POTENTIAL_TYPE NON_LOCAL -# &NON_LOCAL -# TYPE RVV10 -# VERBOSE_OUTPUT -# KERNEL_FILE_NAME rVV10_kernel_table.dat -# &END NON_LOCAL -# &END VDW_POTENTIAL + XC_SMOOTH_RHO NN50 + &END XC_GRID + # &VDW_POTENTIAL + # POTENTIAL_TYPE NON_LOCAL + # &NON_LOCAL + # TYPE RVV10 + # VERBOSE_OUTPUT + # KERNEL_FILE_NAME rVV10_kernel_table.dat + # &END NON_LOCAL + # &END VDW_POTENTIAL &END XC - - &PRINT -# &MULLIKEN -# FILENAME =${PROJECT}.mulliken -# &END -# &tot_density_cube -# &EACH -# QS_SCF 0 -# &END -# ADD_LAST NUMERIC -# &END - &V_HARTREE_CUBE - FILENAME =${PROJECT}_espot.cube - &END - &MOMENTS - &END - &END PRINT &END DFT - - + &PRINT + &DISTRIBUTION + &END DISTRIBUTION + &FORCES ON + ADD_LAST NUMERIC + FILENAME =${PROJECT}.forces + &EACH + QS_SCF 0 + &END EACH + &END FORCES + &END PRINT &SUBSYS &CELL - A 7.50000 0.00000 0.00000 - B 3.75000 6.49518 0.00000 - C 0.00000 0.00000 12.0 + A 7.50000 0.00000 0.00000 + B 3.75000 6.49518 0.00000 + C 0.00000 0.00000 12.0 &END CELL - - &TOPOLOGY - COORD_FILE_NAME ${XYZ} - COORDINATE XYZ - CONNECTIVITY OFF - &END TOPOLOGY - &KIND B BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q3 - &END + &END KIND &KIND N BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q5 - &END - + &END KIND &KIND H BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q1 - &END + &END KIND &KIND O BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q6 - &END - + &END KIND + &TOPOLOGY + CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ${XYZ} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-slab/hbn3_1h2o_dipcor_ff_pyz.inp b/tests/QS/regtest-slab/hbn3_1h2o_dipcor_ff_pyz.inp index c1632c88ff..d10ae66dd6 100644 --- a/tests/QS/regtest-slab/hbn3_1h2o_dipcor_ff_pyz.inp +++ b/tests/QS/regtest-slab/hbn3_1h2o_dipcor_ff_pyz.inp @@ -1,149 +1,136 @@ @SET PROJECT hbn3_1h2o_dipcor_ff_pyz @SET RESFILE hbn3_1h2o_dipcor_ff_pyz @SET XYZ hbn3x_1h2o_pyz.xyz - @SET RUN ENERGY_FORCE @SET TIME 80000 - @SET RESTART 0 @SET HESSIAN 0 @SET PROPERTIES 0 @SET GUESS ATOMIC - @SET EPSSCF 5.E-4 @SET FORCE 5.E-4 - &GLOBAL - PROJECT ${PROJECT} - PRINT_LEVEL LOW - RUN_TYPE ${RUN} FLUSH_SHOULD_FLUSH T - PREFERRED_DIAG_LIBRARY ELPA - WALLTIME ${TIME} + PREFERRED_DIAG_LIBRARY ELPA + PRINT_LEVEL LOW + PROJECT ${PROJECT} + RUN_TYPE ${RUN} + WALLTIME ${TIME} &END GLOBAL &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &EACH - QS_SCF 0 - &END - FILENAME =${PROJECT}.forces - ADD_LAST NUMERIC - &END - - &DISTRIBUTION - &END - &END &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS - RESTART_FILE_NAME ${RESFILE}-RESTART.wfn - &MGRID - NGRIDS 5 - CUTOFF 200 -# REL_CUTOFF 50 - &END MGRID - &QS - METHOD GPW - EXTRAPOLATION PS - EXTRAPOLATION_ORDER 4 - &END QS + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS + RESTART_FILE_NAME ${RESFILE}-RESTART.wfn SURFACE_DIPOLE_CORRECTION SURF_DIP_DIR X + &MGRID + CUTOFF 200 + NGRIDS 5 + # REL_CUTOFF 50 + &END MGRID + &PRINT + &MOMENTS + &END MOMENTS + # &MULLIKEN + # FILENAME =${PROJECT}.mulliken + # &END + # &tot_density_cube + # &EACH + # QS_SCF 0 + # &END + # ADD_LAST NUMERIC + # &END + &V_HARTREE_CUBE + FILENAME =${PROJECT}_espot.cube + &END V_HARTREE_CUBE + &END PRINT + &QS + EXTRAPOLATION PS + EXTRAPOLATION_ORDER 4 + METHOD GPW + &END QS &SCF EPS_SCF ${EPSSCF} IGNORE_CONVERGENCE_FAILURE MAX_SCF 4 - SCF_GUESS ${GUESS} + SCF_GUESS ${GUESS} &OT + LINE_SEARCH 2PNT MINIMIZER CG PRECONDITIONER FULL_SINGLE_INVERSE - LINE_SEARCH 2PNT &END OT &OUTER_SCF OFF - MAX_SCF 10 EPS_SCF ${EPSSCF} + MAX_SCF 10 &END OUTER_SCF - &PRINT &RESTART - &EACH - QS_SCF 50 - &END ADD_LAST NUMERIC - &END - &END + &EACH + QS_SCF 50 + &END EACH + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL &PBE - &END + &END PBE &END XC_FUNCTIONAL &XC_GRID - XC_SMOOTH_RHO NN50 XC_DERIV NN50_SMOOTH - &END -# &VDW_POTENTIAL -# POTENTIAL_TYPE NON_LOCAL -# &NON_LOCAL -# TYPE RVV10 -# VERBOSE_OUTPUT -# KERNEL_FILE_NAME rVV10_kernel_table.dat -# &END NON_LOCAL -# &END VDW_POTENTIAL + XC_SMOOTH_RHO NN50 + &END XC_GRID + # &VDW_POTENTIAL + # POTENTIAL_TYPE NON_LOCAL + # &NON_LOCAL + # TYPE RVV10 + # VERBOSE_OUTPUT + # KERNEL_FILE_NAME rVV10_kernel_table.dat + # &END NON_LOCAL + # &END VDW_POTENTIAL &END XC - - &PRINT -# &MULLIKEN -# FILENAME =${PROJECT}.mulliken -# &END -# &tot_density_cube -# &EACH -# QS_SCF 0 -# &END -# ADD_LAST NUMERIC -# &END - &V_HARTREE_CUBE - FILENAME =${PROJECT}_espot.cube - &END - &MOMENTS - &END - &END PRINT &END DFT - - + &PRINT + &DISTRIBUTION + &END DISTRIBUTION + &FORCES ON + ADD_LAST NUMERIC + FILENAME =${PROJECT}.forces + &EACH + QS_SCF 0 + &END EACH + &END FORCES + &END PRINT &SUBSYS &CELL - A 12.0 0.00000 0.00000 - B 0.000 7.50000 0.00000 - C 0.000 3.75000 6.49518 + A 12.0 0.00000 0.00000 + B 0.000 7.50000 0.00000 + C 0.000 3.75000 6.49518 &END CELL - - &TOPOLOGY - COORD_FILE_NAME ${XYZ} - COORDINATE XYZ - CONNECTIVITY OFF - &END TOPOLOGY - &KIND B BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q3 - &END + &END KIND &KIND N BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q5 - &END - + &END KIND &KIND H BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q1 - &END + &END KIND &KIND O BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q6 - &END - + &END KIND + &TOPOLOGY + CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ${XYZ} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-slab/hbn3_1h2o_ff.inp b/tests/QS/regtest-slab/hbn3_1h2o_ff.inp index 7ebb10952a..9687e89c28 100644 --- a/tests/QS/regtest-slab/hbn3_1h2o_ff.inp +++ b/tests/QS/regtest-slab/hbn3_1h2o_ff.inp @@ -1,147 +1,134 @@ @SET PROJECT hbn3_1h2o_ff @SET RESFILE hbn3_1h2o_ff @SET XYZ hbn3x_1h2o.xyz - @SET RUN ENERGY_FORCE @SET TIME 80000 - @SET RESTART 0 @SET HESSIAN 0 @SET PROPERTIES 0 @SET GUESS ATOMIC - @SET EPSSCF 5.E-4 @SET FORCE 5.E-4 - &GLOBAL - PROJECT ${PROJECT} - PRINT_LEVEL LOW - RUN_TYPE ${RUN} FLUSH_SHOULD_FLUSH T - PREFERRED_DIAG_LIBRARY ELPA - WALLTIME ${TIME} + PREFERRED_DIAG_LIBRARY ELPA + PRINT_LEVEL LOW + PROJECT ${PROJECT} + RUN_TYPE ${RUN} + WALLTIME ${TIME} &END GLOBAL &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &EACH - QS_SCF 0 - &END - FILENAME =${PROJECT}.forces - ADD_LAST NUMERIC - &END - - &DISTRIBUTION - &END - &END &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS - RESTART_FILE_NAME ${RESFILE}-RESTART.wfn + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS + RESTART_FILE_NAME ${RESFILE}-RESTART.wfn &MGRID - NGRIDS 5 CUTOFF 200 -# REL_CUTOFF 50 + NGRIDS 5 + # REL_CUTOFF 50 &END MGRID + &PRINT + &MOMENTS + &END MOMENTS + # &MULLIKEN + # FILENAME =${PROJECT}.mulliken + # &END + # &tot_density_cube + # &EACH + # QS_SCF 0 + # &END + # ADD_LAST NUMERIC + # &END + &V_HARTREE_CUBE + FILENAME =${PROJECT}_espot.cube + &END V_HARTREE_CUBE + &END PRINT &QS + EXTRAPOLATION PS + EXTRAPOLATION_ORDER 4 METHOD GPW - EXTRAPOLATION PS - EXTRAPOLATION_ORDER 4 &END QS &SCF EPS_SCF ${EPSSCF} IGNORE_CONVERGENCE_FAILURE MAX_SCF 4 - SCF_GUESS ${GUESS} + SCF_GUESS ${GUESS} &OT + LINE_SEARCH 2PNT MINIMIZER CG PRECONDITIONER FULL_SINGLE_INVERSE - LINE_SEARCH 2PNT &END OT &OUTER_SCF OFF - MAX_SCF 4 EPS_SCF ${EPSSCF} + MAX_SCF 4 &END OUTER_SCF - &PRINT &RESTART - &EACH - QS_SCF 50 - &END ADD_LAST NUMERIC - &END - &END + &EACH + QS_SCF 50 + &END EACH + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL &PBE - &END + &END PBE &END XC_FUNCTIONAL &XC_GRID - XC_SMOOTH_RHO NN50 XC_DERIV NN50_SMOOTH - &END -# &VDW_POTENTIAL -# POTENTIAL_TYPE NON_LOCAL -# &NON_LOCAL -# TYPE RVV10 -# VERBOSE_OUTPUT -# KERNEL_FILE_NAME rVV10_kernel_table.dat -# &END NON_LOCAL -# &END VDW_POTENTIAL + XC_SMOOTH_RHO NN50 + &END XC_GRID + # &VDW_POTENTIAL + # POTENTIAL_TYPE NON_LOCAL + # &NON_LOCAL + # TYPE RVV10 + # VERBOSE_OUTPUT + # KERNEL_FILE_NAME rVV10_kernel_table.dat + # &END NON_LOCAL + # &END VDW_POTENTIAL &END XC - - &PRINT -# &MULLIKEN -# FILENAME =${PROJECT}.mulliken -# &END -# &tot_density_cube -# &EACH -# QS_SCF 0 -# &END -# ADD_LAST NUMERIC -# &END - &V_HARTREE_CUBE - FILENAME =${PROJECT}_espot.cube - &END - &MOMENTS - &END - &END PRINT &END DFT - - + &PRINT + &DISTRIBUTION + &END DISTRIBUTION + &FORCES ON + ADD_LAST NUMERIC + FILENAME =${PROJECT}.forces + &EACH + QS_SCF 0 + &END EACH + &END FORCES + &END PRINT &SUBSYS &CELL - A 7.50000 0.00000 0.00000 - B 3.75000 6.49518 0.00000 - C 0.00000 0.00000 12.0 + A 7.50000 0.00000 0.00000 + B 3.75000 6.49518 0.00000 + C 0.00000 0.00000 12.0 &END CELL - - &TOPOLOGY - COORD_FILE_NAME ${XYZ} - COORDINATE XYZ - CONNECTIVITY OFF - &END TOPOLOGY - &KIND B BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q3 - &END + &END KIND &KIND N BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q5 - &END - + &END KIND &KIND H BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q1 - &END + &END KIND &KIND O BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q6 - &END - + &END KIND + &TOPOLOGY + CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ${XYZ} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-slab/hbn3_1h2o_ff_pyz.inp b/tests/QS/regtest-slab/hbn3_1h2o_ff_pyz.inp index 846de68ff1..9e0c84c21d 100644 --- a/tests/QS/regtest-slab/hbn3_1h2o_ff_pyz.inp +++ b/tests/QS/regtest-slab/hbn3_1h2o_ff_pyz.inp @@ -1,147 +1,134 @@ @SET PROJECT hbn3_1h2o_ff_pyz @SET RESFILE hbn3_1h2o_ff_pyz @SET XYZ hbn3x_1h2o_pyz.xyz - @SET RUN ENERGY_FORCE @SET TIME 80000 - @SET RESTART 0 @SET HESSIAN 0 @SET PROPERTIES 0 @SET GUESS ATOMIC - @SET EPSSCF 5.E-4 @SET FORCE 5.E-4 - &GLOBAL - PROJECT ${PROJECT} - PRINT_LEVEL LOW - RUN_TYPE ${RUN} FLUSH_SHOULD_FLUSH T - PREFERRED_DIAG_LIBRARY ELPA - WALLTIME ${TIME} + PREFERRED_DIAG_LIBRARY ELPA + PRINT_LEVEL LOW + PROJECT ${PROJECT} + RUN_TYPE ${RUN} + WALLTIME ${TIME} &END GLOBAL &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &EACH - QS_SCF 0 - &END - FILENAME =${PROJECT}.forces - ADD_LAST NUMERIC - &END - - &DISTRIBUTION - &END - &END &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS - RESTART_FILE_NAME ${RESFILE}-RESTART.wfn + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS + RESTART_FILE_NAME ${RESFILE}-RESTART.wfn &MGRID - NGRIDS 5 CUTOFF 200 -# REL_CUTOFF 50 + NGRIDS 5 + # REL_CUTOFF 50 &END MGRID + &PRINT + &MOMENTS + &END MOMENTS + # &MULLIKEN + # FILENAME =${PROJECT}.mulliken + # &END + # &tot_density_cube + # &EACH + # QS_SCF 0 + # &END + # ADD_LAST NUMERIC + # &END + &V_HARTREE_CUBE + FILENAME =${PROJECT}_espot.cube + &END V_HARTREE_CUBE + &END PRINT &QS + EXTRAPOLATION PS + EXTRAPOLATION_ORDER 4 METHOD GPW - EXTRAPOLATION PS - EXTRAPOLATION_ORDER 4 &END QS &SCF EPS_SCF ${EPSSCF} IGNORE_CONVERGENCE_FAILURE MAX_SCF 4 - SCF_GUESS ${GUESS} + SCF_GUESS ${GUESS} &OT + LINE_SEARCH 2PNT MINIMIZER CG PRECONDITIONER FULL_SINGLE_INVERSE - LINE_SEARCH 2PNT &END OT - &OUTER_SCF OFF - MAX_SCF 10 + &OUTER_SCF OFF EPS_SCF ${EPSSCF} + MAX_SCF 10 &END OUTER_SCF - &PRINT &RESTART - &EACH - QS_SCF 50 - &END ADD_LAST NUMERIC - &END - &END + &EACH + QS_SCF 50 + &END EACH + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL &PBE - &END + &END PBE &END XC_FUNCTIONAL &XC_GRID - XC_SMOOTH_RHO NN50 XC_DERIV NN50_SMOOTH - &END -# &VDW_POTENTIAL -# POTENTIAL_TYPE NON_LOCAL -# &NON_LOCAL -# TYPE RVV10 -# VERBOSE_OUTPUT -# KERNEL_FILE_NAME rVV10_kernel_table.dat -# &END NON_LOCAL -# &END VDW_POTENTIAL + XC_SMOOTH_RHO NN50 + &END XC_GRID + # &VDW_POTENTIAL + # POTENTIAL_TYPE NON_LOCAL + # &NON_LOCAL + # TYPE RVV10 + # VERBOSE_OUTPUT + # KERNEL_FILE_NAME rVV10_kernel_table.dat + # &END NON_LOCAL + # &END VDW_POTENTIAL &END XC - - &PRINT -# &MULLIKEN -# FILENAME =${PROJECT}.mulliken -# &END -# &tot_density_cube -# &EACH -# QS_SCF 0 -# &END -# ADD_LAST NUMERIC -# &END - &V_HARTREE_CUBE - FILENAME =${PROJECT}_espot.cube - &END - &MOMENTS - &END - &END PRINT &END DFT - - + &PRINT + &DISTRIBUTION + &END DISTRIBUTION + &FORCES ON + ADD_LAST NUMERIC + FILENAME =${PROJECT}.forces + &EACH + QS_SCF 0 + &END EACH + &END FORCES + &END PRINT &SUBSYS &CELL - A 0.00 7.50000 0.00000 - B 0.00 3.75000 6.49518 - C 12.0 0.00000 0.00000 + A 0.00 7.50000 0.00000 + B 0.00 3.75000 6.49518 + C 12.0 0.00000 0.00000 &END CELL - - &TOPOLOGY - COORD_FILE_NAME ${XYZ} - COORDINATE XYZ - CONNECTIVITY OFF - &END TOPOLOGY - &KIND B BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q3 - &END + &END KIND &KIND N BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q5 - &END - + &END KIND &KIND H BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q1 - &END + &END KIND &KIND O BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q6 - &END - + &END KIND + &TOPOLOGY + CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ${XYZ} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-slab/hbn3_1h2o_ff_pyz_2dps.inp b/tests/QS/regtest-slab/hbn3_1h2o_ff_pyz_2dps.inp index 246629c0a6..754eb9220d 100644 --- a/tests/QS/regtest-slab/hbn3_1h2o_ff_pyz_2dps.inp +++ b/tests/QS/regtest-slab/hbn3_1h2o_ff_pyz_2dps.inp @@ -1,154 +1,139 @@ @SET PROJECT hbn3_1h2o_ff_pyz_2dps @SET RESFILE hbn3_1h2o_ff_pyz_2dps @SET XYZ hbn3x_1h2o_pyz.xyz - @SET RUN ENERGY_FORCE @SET TIME 80000 - @SET RESTART 0 @SET HESSIAN 0 @SET PROPERTIES 0 @SET GUESS ATOMIC - @SET EPSSCF 5.E-4 @SET FORCE 5.E-4 - &GLOBAL - PROJECT ${PROJECT} - PRINT_LEVEL LOW - RUN_TYPE ${RUN} FLUSH_SHOULD_FLUSH T - PREFERRED_DIAG_LIBRARY ELPA - WALLTIME ${TIME} + PREFERRED_DIAG_LIBRARY ELPA + PRINT_LEVEL LOW + PROJECT ${PROJECT} + RUN_TYPE ${RUN} + WALLTIME ${TIME} &END GLOBAL &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &EACH - QS_SCF 0 - &END - FILENAME =${PROJECT}.forces - ADD_LAST NUMERIC - &END - - &DISTRIBUTION - &END - &END &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS - RESTART_FILE_NAME ${RESFILE}-RESTART.wfn + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS + RESTART_FILE_NAME ${RESFILE}-RESTART.wfn &MGRID - NGRIDS 5 CUTOFF 200 -# REL_CUTOFF 50 + NGRIDS 5 + # REL_CUTOFF 50 &END MGRID + &POISSON + PERIODIC YZ + POISSON_SOLVER ANALYTIC + &END POISSON + &PRINT + &MOMENTS + &END MOMENTS + # &MULLIKEN + # FILENAME =${PROJECT}.mulliken + # &END + # &tot_density_cube + # &EACH + # QS_SCF 0 + # &END + # ADD_LAST NUMERIC + # &END + &V_HARTREE_CUBE + FILENAME =${PROJECT}_espot.cube + &END V_HARTREE_CUBE + &END PRINT &QS + EXTRAPOLATION PS + EXTRAPOLATION_ORDER 4 METHOD GPW - EXTRAPOLATION PS - EXTRAPOLATION_ORDER 4 &END QS &SCF EPS_SCF ${EPSSCF} IGNORE_CONVERGENCE_FAILURE MAX_SCF 4 - SCF_GUESS ${GUESS} + SCF_GUESS ${GUESS} &OT + LINE_SEARCH 2PNT MINIMIZER CG PRECONDITIONER FULL_SINGLE_INVERSE - LINE_SEARCH 2PNT &END OT &OUTER_SCF OFF - MAX_SCF 10 EPS_SCF ${EPSSCF} + MAX_SCF 10 &END OUTER_SCF - &PRINT &RESTART - &EACH - QS_SCF 50 - &END ADD_LAST NUMERIC - &END - &END + &EACH + QS_SCF 50 + &END EACH + &END RESTART + &END PRINT &END SCF - - &POISSON - PERIODIC YZ - POISSON_SOLVER ANALYTIC - &END - &XC &XC_FUNCTIONAL &PBE - &END + &END PBE &END XC_FUNCTIONAL &XC_GRID - XC_SMOOTH_RHO NN50 XC_DERIV NN50_SMOOTH - &END -# &VDW_POTENTIAL -# POTENTIAL_TYPE NON_LOCAL -# &NON_LOCAL -# TYPE RVV10 -# VERBOSE_OUTPUT -# KERNEL_FILE_NAME rVV10_kernel_table.dat -# &END NON_LOCAL -# &END VDW_POTENTIAL + XC_SMOOTH_RHO NN50 + &END XC_GRID + # &VDW_POTENTIAL + # POTENTIAL_TYPE NON_LOCAL + # &NON_LOCAL + # TYPE RVV10 + # VERBOSE_OUTPUT + # KERNEL_FILE_NAME rVV10_kernel_table.dat + # &END NON_LOCAL + # &END VDW_POTENTIAL &END XC - - &PRINT -# &MULLIKEN -# FILENAME =${PROJECT}.mulliken -# &END -# &tot_density_cube -# &EACH -# QS_SCF 0 -# &END -# ADD_LAST NUMERIC -# &END - &V_HARTREE_CUBE - FILENAME =${PROJECT}_espot.cube - &END - &MOMENTS - &END - &END PRINT &END DFT - - + &PRINT + &DISTRIBUTION + &END DISTRIBUTION + &FORCES ON + ADD_LAST NUMERIC + FILENAME =${PROJECT}.forces + &EACH + QS_SCF 0 + &END EACH + &END FORCES + &END PRINT &SUBSYS &CELL - A 12.0 0.00000 0.00000 - B 0.00 7.50000 0.00000 - C 0.00 3.75000 6.49518 - PERIODIC YZ + A 12.0 0.00000 0.00000 + B 0.00 7.50000 0.00000 + C 0.00 3.75000 6.49518 + PERIODIC YZ &END CELL - - &TOPOLOGY - COORD_FILE_NAME ${XYZ} - COORDINATE XYZ - CONNECTIVITY OFF - &END TOPOLOGY - &KIND B BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q3 - &END + &END KIND &KIND N BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q5 - &END - + &END KIND &KIND H BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q1 - &END + &END KIND &KIND O BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q6 - &END - + &END KIND + &TOPOLOGY + CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ${XYZ} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-sos-mp2-grad/RI_laplace_MP2_CH3.inp b/tests/QS/regtest-sos-mp2-grad/RI_laplace_MP2_CH3.inp index fa9b79ce91..7085e66d0e 100644 --- a/tests/QS/regtest-sos-mp2-grad/RI_laplace_MP2_CH3.inp +++ b/tests/QS/regtest-sos-mp2-grad/RI_laplace_MP2_CH3.inp @@ -1,91 +1,93 @@ &GLOBAL - PROJECT RI_laplace_MP2_CH3 PRINT_LEVEL MEDIUM + PROJECT RI_laplace_MP2_CH3 RUN_TYPE GEO_OPT &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &MOTION &GEO_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END GEO_OPT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + MULTIPLICITY 2 + POTENTIAL_FILE_NAME POTENTIAL + UKS &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC XYZ POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-10 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-5 MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 1.5 + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL &SCREENING EPS_SCHWARZ 1.0E-3 EPS_SCHWARZ_FORCES 1.0E-3 SCREEN_ON_INITIAL_P FALSE &END SCREENING - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 1.5 - &END &END HF &WF_CORRELATION - &RI_SOS_MP2 - QUADRATURE_POINTS 4 - &END + MEMORY 500.0 + NUMBER_PROC 1 &INTEGRALS + ERI_METHOD GPW &WFC_GPW - CUTOFF 20 + CUTOFF 20 REL_CUTOFF 5 &END WFC_GPW - ERI_METHOD GPW &END INTEGRALS - MEMORY 500.0 - NUMBER_PROC 1 - &END + &RI_SOS_MP2 + QUADRATURE_POINTS 4 + &END RI_SOS_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC - UKS - MULTIPLICITY 2 &END DFT &SUBSYS &CELL - ABC [angstrom] 4.500 4.500 4.500 + ABC [angstrom] 4.500 4.500 4.500 PERIODIC XYZ &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND C - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q4 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q4 &END KIND &TOPOLOGY - COORD_FILE_NAME CH3.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME CH3.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-sos-mp2-grad/RI_laplace_MP2_H2O.inp b/tests/QS/regtest-sos-mp2-grad/RI_laplace_MP2_H2O.inp index ba2ec00e76..dbef6b0ea1 100644 --- a/tests/QS/regtest-sos-mp2-grad/RI_laplace_MP2_H2O.inp +++ b/tests/QS/regtest-sos-mp2-grad/RI_laplace_MP2_H2O.inp @@ -1,42 +1,42 @@ &GLOBAL - PROJECT RI_laplace_MP2_H2O PRINT_LEVEL MEDIUM + PROJECT RI_laplace_MP2_H2O RUN_TYPE GEO_OPT &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &MOTION &GEO_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END GEO_OPT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC XYZ POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-10 + METHOD GPW &END QS &SCF - SCF_GUESS RESTART EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS RESTART ! ADDED_MOS 15000 15000 &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 &SCREENING @@ -45,41 +45,43 @@ &END SCREENING &END HF &WF_CORRELATION - &RI_SOS_MP2 - QUADRATURE_POINTS 5 - &END + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS ERI_METHOD GPW &WFC_GPW - CUTOFF 50 + CUTOFF 50 REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS - MEMORY 200. - NUMBER_PROC 1 - &END + &RI_SOS_MP2 + QUADRATURE_POINTS 5 + &END RI_SOS_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 4.000 4.000 4.000 + ABC [angstrom] 4.000 4.000 4.000 PERIODIC XYZ &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-sos-mp2-grad/RI_laplace_MP2_H2O_degen.inp b/tests/QS/regtest-sos-mp2-grad/RI_laplace_MP2_H2O_degen.inp index e5006dbb40..220df152ed 100644 --- a/tests/QS/regtest-sos-mp2-grad/RI_laplace_MP2_H2O_degen.inp +++ b/tests/QS/regtest-sos-mp2-grad/RI_laplace_MP2_H2O_degen.inp @@ -1,42 +1,42 @@ &GLOBAL - PROJECT RI_laplace_MP2_H2O_degen PRINT_LEVEL MEDIUM + PROJECT RI_laplace_MP2_H2O_degen RUN_TYPE GEO_OPT &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &MOTION &GEO_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END GEO_OPT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC XYZ POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-10 + METHOD GPW &END QS &SCF - SCF_GUESS RESTART EPS_SCF 1.0E-6 MAX_SCF 100 + SCF_GUESS RESTART ! ADDED_MOS 15000 15000 &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 &SCREENING @@ -45,46 +45,48 @@ &END SCREENING &END HF &WF_CORRELATION + MEMORY 200. + NUMBER_PROC 1 &CANONICAL_GRADIENTS # This increases the computational costs significantly as the default suffices # We use it just to test the code path with degenerate orbital pairs EPS_CANONICAL 1.0 - &END - &RI_SOS_MP2 - QUADRATURE_POINTS 4 - &END + &END CANONICAL_GRADIENTS &INTEGRALS ERI_METHOD GPW &WFC_GPW - CUTOFF 50 + CUTOFF 50 REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS - MEMORY 200. - NUMBER_PROC 1 - &END + &RI_SOS_MP2 + QUADRATURE_POINTS 4 + &END RI_SOS_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 4.000 4.000 4.000 + ABC [angstrom] 4.000 4.000 4.000 PERIODIC XYZ &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-sos-mp2-grad/RI_laplace_MP2_H2O_id.inp b/tests/QS/regtest-sos-mp2-grad/RI_laplace_MP2_H2O_id.inp index 8a7c053eb1..0bcb1ae25f 100644 --- a/tests/QS/regtest-sos-mp2-grad/RI_laplace_MP2_H2O_id.inp +++ b/tests/QS/regtest-sos-mp2-grad/RI_laplace_MP2_H2O_id.inp @@ -1,42 +1,42 @@ &GLOBAL - PROJECT RI_laplace_MP2_H2O_id PRINT_LEVEL MEDIUM + PROJECT RI_laplace_MP2_H2O_id RUN_TYPE GEO_OPT &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &MOTION &GEO_OPT - MAX_ITER 1 - &END + MAX_ITER 1 + &END GEO_OPT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC XYZ POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-10 + METHOD GPW &END QS &SCF - SCF_GUESS RESTART EPS_SCF 1.0E-6 MAX_SCF 100 + SCF_GUESS RESTART ! ADDED_MOS 15000 15000 &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 &SCREENING @@ -45,46 +45,48 @@ &END SCREENING &END HF &WF_CORRELATION - &RI_SOS_MP2 - QUADRATURE_POINTS 4 - &END + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS ERI_METHOD GPW &WFC_GPW - CUTOFF 50 + CUTOFF 50 REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS &RI &RI_METRIC POTENTIAL_TYPE IDENTITY - &END - &END - MEMORY 200. - NUMBER_PROC 1 - &END + &END RI_METRIC + &END RI + &RI_SOS_MP2 + QUADRATURE_POINTS 4 + &END RI_SOS_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 4.000 4.000 4.000 + ABC [angstrom] 4.000 4.000 4.000 PERIODIC XYZ &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-sos-mp2-lr/H2O-sos-mp2-cubic-lr.inp b/tests/QS/regtest-sos-mp2-lr/H2O-sos-mp2-cubic-lr.inp index bb8ccc4a21..88a31f8fb3 100644 --- a/tests/QS/regtest-sos-mp2-lr/H2O-sos-mp2-cubic-lr.inp +++ b/tests/QS/regtest-sos-mp2-lr/H2O-sos-mp2-cubic-lr.inp @@ -1,39 +1,38 @@ &GLOBAL - PROJECT H2O-sos-mp2-cubic-lr PRINT_LEVEL MEDIUM + PROJECT H2O-sos-mp2-cubic-lr RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL SORT_BASIS EXP - POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS RESTART EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS RESTART ! ADDED_MOS 15000 15000 &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 &SCREENING @@ -42,53 +41,55 @@ &END SCREENING &END HF &WF_CORRELATION - &RI_SOS_MP2 - QUADRATURE_POINTS 5 - &END - &LOW_SCALING - MEMORY_CUT 1 - &END + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS &INTERACTION_POTENTIAL - POTENTIAL_TYPE LONGRANGE OMEGA 0.5 + POTENTIAL_TYPE LONGRANGE &END INTERACTION_POTENTIAL &WFC_GPW - CUTOFF 100 + CUTOFF 100 REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS - MEMORY 200. - NUMBER_PROC 1 + &LOW_SCALING + MEMORY_CUT 1 + &END LOW_SCALING &RI DO_SVD &RI_METRIC POTENTIAL_TYPE IDENTITY - &END + &END RI_METRIC &END RI - &END + &RI_SOS_MP2 + QUADRATURE_POINTS 5 + &END RI_SOS_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 8.000 8.000 8.000 + ABC [angstrom] 8.000 8.000 8.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-sos-mp2-lr/H2O-sos-mp2-lr.inp b/tests/QS/regtest-sos-mp2-lr/H2O-sos-mp2-lr.inp index 2b051d297b..c57c710f52 100644 --- a/tests/QS/regtest-sos-mp2-lr/H2O-sos-mp2-lr.inp +++ b/tests/QS/regtest-sos-mp2-lr/H2O-sos-mp2-lr.inp @@ -1,38 +1,37 @@ &GLOBAL - PROJECT H2O-sos-mp2-lr PRINT_LEVEL MEDIUM + PROJECT H2O-sos-mp2-lr RUN_TYPE ENERGY &TIMINGS - THRESHOLD 0.01 - &END + THRESHOLD 0.01 + &END TIMINGS &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 100 - REL_CUTOFF 20 + CUTOFF 100 + REL_CUTOFF 20 &END MGRID &POISSON PERIODIC NONE POISSON_SOLVER WAVELET &END POISSON &QS - METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-30 + METHOD GPW &END QS &SCF - SCF_GUESS RESTART EPS_SCF 1.0E-7 MAX_SCF 100 + SCF_GUESS RESTART ! ADDED_MOS 15000 15000 &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0000000 &SCREENING @@ -41,48 +40,50 @@ &END SCREENING &END HF &WF_CORRELATION - &RI_SOS_MP2 - QUADRATURE_POINTS 5 - &END + MEMORY 200. + NUMBER_PROC 1 &INTEGRALS ERI_METHOD GPW &INTERACTION_POTENTIAL - POTENTIAL_TYPE LONGRANGE OMEGA 0.5 + POTENTIAL_TYPE LONGRANGE &END INTERACTION_POTENTIAL &WFC_GPW - CUTOFF 50 + CUTOFF 50 REL_CUTOFF 20 &END WFC_GPW &END INTEGRALS - MEMORY 200. - NUMBER_PROC 1 &RI DO_SVD &END RI - &END + &RI_SOS_MP2 + QUADRATURE_POINTS 5 + &END RI_SOS_MP2 + &END WF_CORRELATION + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - ABC [angstrom] 8.000 8.000 8.000 + ABC [angstrom] 8.000 8.000 8.000 PERIODIC NONE &END CELL &KIND H - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q1 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH - BASIS_SET RI_AUX RI_DZVP-GTH - POTENTIAL GTH-HF-q6 + BASIS_SET DZVP-GTH + BASIS_SET RI_AUX RI_DZVP-GTH + POTENTIAL GTH-HF-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME H2O_gas.xyz COORD_FILE_FORMAT xyz + COORD_FILE_NAME H2O_gas.xyz &CENTER_COORDINATES - &END + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-sparsity/Ar-ref-1.inp b/tests/QS/regtest-sparsity/Ar-ref-1.inp index 4fcb6b03f1..e0b2b00ce7 100644 --- a/tests/QS/regtest-sparsity/Ar-ref-1.inp +++ b/tests/QS/regtest-sparsity/Ar-ref-1.inp @@ -1,3 +1,21 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT Ar-ref-1 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE REFTRAJ + STEPS 2 + # next MD step, overlap matrix will be dense + &REFTRAJ + EVAL ENERGY + TRAJ_FILE_NAME Ar-ref-1.xyz + &END REFTRAJ + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -10,15 +28,15 @@ EPS_DEFAULT 1.0E-10 &END QS &SCF - SCF_GUESS atomic - MAX_SCF 30 EPS_SCF 1.0E-6 - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END + MAX_SCF 30 + SCF_GUESS atomic &OT - &END + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL Pade @@ -31,8 +49,8 @@ ABC 6.0 6.0 30.0 &END CELL &COORD - Ar 0.000000 0.000000 0.000000 - Ar 0.000000 0.000000 15.000000 + Ar 0.000000 0.000000 0.000000 + Ar 0.000000 0.000000 15.000000 &END COORD &KIND Ar BASIS_SET DZVP-GTH-PADE @@ -40,20 +58,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Ar-ref-1 - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE REFTRAJ - STEPS 2 - # next MD step, overlap matrix will be dense - &REFTRAJ - TRAJ_FILE_NAME Ar-ref-1.xyz - EVAL ENERGY - &END - &END MD -&END MOTION - diff --git a/tests/QS/regtest-sparsity/Ar-ref-2.inp b/tests/QS/regtest-sparsity/Ar-ref-2.inp index 97c958901d..65ce85dfa3 100644 --- a/tests/QS/regtest-sparsity/Ar-ref-2.inp +++ b/tests/QS/regtest-sparsity/Ar-ref-2.inp @@ -1,3 +1,21 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT Ar-ref-2 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE REFTRAJ + STEPS 2 + # next MD step, overlap matrix will be sparse + &REFTRAJ + EVAL ENERGY + TRAJ_FILE_NAME Ar-ref-2.xyz + &END REFTRAJ + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -10,15 +28,15 @@ EPS_DEFAULT 1.0E-10 &END QS &SCF - SCF_GUESS atomic - MAX_SCF 30 EPS_SCF 1.0E-6 - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END + MAX_SCF 30 + SCF_GUESS atomic &OT - &END + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL Pade @@ -31,8 +49,8 @@ ABC 6.0 6.0 30.0 &END CELL &COORD - Ar 0.000000 0.000000 0.000000 - Ar 0.000000 0.000000 2.000000 + Ar 0.000000 0.000000 0.000000 + Ar 0.000000 0.000000 2.000000 &END COORD &KIND Ar BASIS_SET DZVP-GTH-PADE @@ -40,20 +58,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Ar-ref-2 - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE REFTRAJ - STEPS 2 - # next MD step, overlap matrix will be sparse - &REFTRAJ - TRAJ_FILE_NAME Ar-ref-2.xyz - EVAL ENERGY - &END - &END MD -&END MOTION - diff --git a/tests/QS/regtest-sparsity/Ar-ref-3.inp b/tests/QS/regtest-sparsity/Ar-ref-3.inp index 5960a55bd7..9a56057bee 100644 --- a/tests/QS/regtest-sparsity/Ar-ref-3.inp +++ b/tests/QS/regtest-sparsity/Ar-ref-3.inp @@ -1,8 +1,30 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT Ar-ref-1 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE REFTRAJ + STEPS 2 + # next MD step, overlap matrix will be sparse + &REFTRAJ + EVAL ENERGY + TRAJ_FILE_NAME Ar-ref-1.xyz + &END REFTRAJ + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 50 &END MGRID @@ -10,43 +32,39 @@ EPS_DEFAULT 1.0E-10 &END QS &SCF - SCF_GUESS atomic - MAX_SCF 30 EPS_SCF 1.0E-6 - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END + MAX_SCF 30 + SCF_GUESS atomic &OT - &END + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD NONE - &END - &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL - &HF - FRACTION 0.25 - &SCREENING - EPS_SCHWARZ 1.0E-7 - SCREEN_ON_INITIAL_P FALSE - &END SCREENING - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.5 - T_C_G_DATA t_c_g.dat - &END - &MEMORY - MAX_MEMORY 10 - &END - &END HF - &END XC + &XC + &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.5 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 10 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-7 + SCREEN_ON_INITIAL_P FALSE + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS # cell and coords such that the overlap matrix is first dense @@ -54,8 +72,8 @@ ABC 6.0 6.0 30.0 &END CELL &COORD - Ar 0.000000 0.000000 0.000000 - Ar 0.000000 0.000000 15.000000 + Ar 0.000000 0.000000 0.000000 + Ar 0.000000 0.000000 15.000000 &END COORD &KIND Ar BASIS_SET ORB DZVP-GTH-PADE @@ -64,20 +82,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Ar-ref-1 - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE REFTRAJ - STEPS 2 - # next MD step, overlap matrix will be sparse - &REFTRAJ - TRAJ_FILE_NAME Ar-ref-1.xyz - EVAL ENERGY - &END - &END MD -&END MOTION - diff --git a/tests/QS/regtest-sparsity/Ar-ref-4.inp b/tests/QS/regtest-sparsity/Ar-ref-4.inp index d57d41e711..ea80db2a3d 100644 --- a/tests/QS/regtest-sparsity/Ar-ref-4.inp +++ b/tests/QS/regtest-sparsity/Ar-ref-4.inp @@ -1,8 +1,30 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT Ar-ref-2 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE REFTRAJ + STEPS 2 + # next MD step, overlap matrix will be sparse + &REFTRAJ + EVAL ENERGY + TRAJ_FILE_NAME Ar-ref-2.xyz + &END REFTRAJ + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 50 &END MGRID @@ -10,43 +32,39 @@ EPS_DEFAULT 1.0E-10 &END QS &SCF - SCF_GUESS atomic - MAX_SCF 30 EPS_SCF 1.0E-6 - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END + MAX_SCF 30 + SCF_GUESS atomic &OT - &END + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD NONE - &END - &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL - &HF - FRACTION 0.25 - &SCREENING - EPS_SCHWARZ 1.0E-7 - SCREEN_ON_INITIAL_P FALSE - &END SCREENING - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.5 - T_C_G_DATA t_c_g.dat - &END - &MEMORY - MAX_MEMORY 10 - &END - &END HF - &END XC + &XC + &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.5 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 10 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-7 + SCREEN_ON_INITIAL_P FALSE + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS # cell and coords such that the overlap matrix is first dense @@ -54,8 +72,8 @@ ABC 6.0 6.0 30.0 &END CELL &COORD - Ar 0.000000 0.000000 0.000000 - Ar 0.000000 0.000000 2.000000 + Ar 0.000000 0.000000 0.000000 + Ar 0.000000 0.000000 2.000000 &END COORD &KIND Ar BASIS_SET ORB DZVP-GTH-PADE @@ -64,20 +82,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Ar-ref-2 - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE REFTRAJ - STEPS 2 - # next MD step, overlap matrix will be sparse - &REFTRAJ - TRAJ_FILE_NAME Ar-ref-2.xyz - EVAL ENERGY - &END - &END MD -&END MOTION - diff --git a/tests/QS/regtest-sparsity/Ar-ref-5.inp b/tests/QS/regtest-sparsity/Ar-ref-5.inp index ae48bd8f30..b5eb086653 100644 --- a/tests/QS/regtest-sparsity/Ar-ref-5.inp +++ b/tests/QS/regtest-sparsity/Ar-ref-5.inp @@ -1,3 +1,21 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT Ar-ref-1 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE REFTRAJ + STEPS 2 + # next MD step, overlap matrix will be sparse + &REFTRAJ + EVAL ENERGY + TRAJ_FILE_NAME Ar-ref-1.xyz + &END REFTRAJ + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -10,39 +28,39 @@ EPS_DEFAULT 1.0E-10 &END QS &SCF - SCF_GUESS atomic - MAX_SCF 30 EPS_SCF 1.0E-6 - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END + MAX_SCF 30 + SCF_GUESS atomic &OT - &END + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF - &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL - &HF - FRACTION 0.25 - &SCREENING - EPS_SCHWARZ 1.0E-7 - SCREEN_ON_INITIAL_P FALSE - &END SCREENING - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.5 - T_C_G_DATA t_c_g.dat - &END - &MEMORY - MAX_MEMORY 10 - &END - &END HF - &END XC + &XC + &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.5 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 10 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-7 + SCREEN_ON_INITIAL_P FALSE + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS # cell and coords such that the overlap matrix is first dense @@ -50,8 +68,8 @@ ABC 6.0 6.0 30.0 &END CELL &COORD - Ar 0.000000 0.000000 0.000000 - Ar 0.000000 0.000000 15.000000 + Ar 0.000000 0.000000 0.000000 + Ar 0.000000 0.000000 15.000000 &END COORD &KIND Ar BASIS_SET DZVP-GTH-PADE @@ -59,20 +77,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Ar-ref-1 - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE REFTRAJ - STEPS 2 - # next MD step, overlap matrix will be sparse - &REFTRAJ - TRAJ_FILE_NAME Ar-ref-1.xyz - EVAL ENERGY - &END - &END MD -&END MOTION - diff --git a/tests/QS/regtest-sparsity/Ar-ref-6.inp b/tests/QS/regtest-sparsity/Ar-ref-6.inp index 82df690c56..97fedcebc0 100644 --- a/tests/QS/regtest-sparsity/Ar-ref-6.inp +++ b/tests/QS/regtest-sparsity/Ar-ref-6.inp @@ -1,3 +1,21 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT Ar-ref-2 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE REFTRAJ + STEPS 2 + # next MD step, overlap matrix will be sparse + &REFTRAJ + EVAL ENERGY + TRAJ_FILE_NAME Ar-ref-2.xyz + &END REFTRAJ + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -10,39 +28,39 @@ EPS_DEFAULT 1.0E-10 &END QS &SCF - SCF_GUESS atomic - MAX_SCF 30 EPS_SCF 1.0E-6 - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END + MAX_SCF 30 + SCF_GUESS atomic &OT - &END + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF - &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL - &HF - FRACTION 0.25 - &SCREENING - EPS_SCHWARZ 1.0E-7 - SCREEN_ON_INITIAL_P FALSE - &END SCREENING - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.5 - T_C_G_DATA t_c_g.dat - &END - &MEMORY - MAX_MEMORY 10 - &END - &END HF - &END XC + &XC + &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.5 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 10 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-7 + SCREEN_ON_INITIAL_P FALSE + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS # cell and coords such that the overlap matrix is first dense @@ -50,8 +68,8 @@ ABC 6.0 6.0 30.0 &END CELL &COORD - Ar 0.000000 0.000000 0.000000 - Ar 0.000000 0.000000 2.000000 + Ar 0.000000 0.000000 0.000000 + Ar 0.000000 0.000000 2.000000 &END COORD &KIND Ar BASIS_SET DZVP-GTH-PADE @@ -59,20 +77,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Ar-ref-2 - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE REFTRAJ - STEPS 2 - # next MD step, overlap matrix will be sparse - &REFTRAJ - TRAJ_FILE_NAME Ar-ref-2.xyz - EVAL ENERGY - &END - &END MD -&END MOTION - diff --git a/tests/QS/regtest-sparsity/Ar-ref-7.inp b/tests/QS/regtest-sparsity/Ar-ref-7.inp index 82df690c56..97fedcebc0 100644 --- a/tests/QS/regtest-sparsity/Ar-ref-7.inp +++ b/tests/QS/regtest-sparsity/Ar-ref-7.inp @@ -1,3 +1,21 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT Ar-ref-2 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE REFTRAJ + STEPS 2 + # next MD step, overlap matrix will be sparse + &REFTRAJ + EVAL ENERGY + TRAJ_FILE_NAME Ar-ref-2.xyz + &END REFTRAJ + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -10,39 +28,39 @@ EPS_DEFAULT 1.0E-10 &END QS &SCF - SCF_GUESS atomic - MAX_SCF 30 EPS_SCF 1.0E-6 - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END + MAX_SCF 30 + SCF_GUESS atomic &OT - &END + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF - &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL - &HF - FRACTION 0.25 - &SCREENING - EPS_SCHWARZ 1.0E-7 - SCREEN_ON_INITIAL_P FALSE - &END SCREENING - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.5 - T_C_G_DATA t_c_g.dat - &END - &MEMORY - MAX_MEMORY 10 - &END - &END HF - &END XC + &XC + &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.5 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 10 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-7 + SCREEN_ON_INITIAL_P FALSE + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS # cell and coords such that the overlap matrix is first dense @@ -50,8 +68,8 @@ ABC 6.0 6.0 30.0 &END CELL &COORD - Ar 0.000000 0.000000 0.000000 - Ar 0.000000 0.000000 2.000000 + Ar 0.000000 0.000000 0.000000 + Ar 0.000000 0.000000 2.000000 &END COORD &KIND Ar BASIS_SET DZVP-GTH-PADE @@ -59,20 +77,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Ar-ref-2 - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE REFTRAJ - STEPS 2 - # next MD step, overlap matrix will be sparse - &REFTRAJ - TRAJ_FILE_NAME Ar-ref-2.xyz - EVAL ENERGY - &END - &END MD -&END MOTION - diff --git a/tests/QS/regtest-spgr/copper.inp b/tests/QS/regtest-spgr/copper.inp index 1c63412f2c..0b67548fb3 100644 --- a/tests/QS/regtest-spgr/copper.inp +++ b/tests/QS/regtest-spgr/copper.inp @@ -1,72 +1,74 @@ - &GLOBAL - PRINT_LEVEL MEDIUM - PROJECT_NAME copper - RUN_TYPE CELL_OPT - &END GLOBAL - &MOTION - &CELL_OPT - OPTIMIZER LBFGS - MAX_ITER 1 - KEEP_ANGLES T - KEEP_SYMMETRY T - KEEP_SPACE_GROUP T - EPS_SYMMETRY 1.e-4 - &END CELL_OPT - &END MOTION - &FORCE_EVAL - METHOD QS - STRESS_TENSOR ANALYTICAL - &DFT - MULTIPLICITY 1 - CHARGE 0 - &SCF - MAX_SCF 100 - SCF_GUESS ATOMIC - EPS_SCF 1.E-5 - ADDED_MOS 20 - &SMEAR ON - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 300 - &END SMEAR - &MIXING - METHOD BROYDEN_MIXING - &END MIXING - &END SCF - &QS - METHOD XTB - &XTB - DO_EWALD T - &END XTB - &END QS - &POISSON - POISSON_SOLVER PERIODIC - PERIODIC XYZ - &END POISSON - &END DFT - &SUBSYS - &CELL - A 3.6150000000 0.0000000000 0.0000000000 - B 0.0000000000 3.6150000000 0.0000000000 - C 0.0000000000 0.0000000000 3.6150000000 - PERIODIC XYZ - MULTIPLE_UNIT_CELL 1 1 1 - SYMMETRY CUBIC - &END CELL - &COORD -Cu 0.0000000000 0.0000000000 0.0000000000 -Cu 0.5000000000 0.0000000000 0.5000000000 -Cu 0.5000000000 0.5000000000 0.0000000000 -Cu 0.0000000000 0.5000000000 0.5000000000 - UNIT angstrom - SCALED T - &END COORD - &TOPOLOGY - NUMBER_OF_ATOMS 4 - MULTIPLE_UNIT_CELL 1 1 1 - &END TOPOLOGY - &END SUBSYS +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT_NAME copper + RUN_TYPE CELL_OPT +&END GLOBAL + +&MOTION + &CELL_OPT + EPS_SYMMETRY 1.e-4 + KEEP_ANGLES T + KEEP_SPACE_GROUP T + KEEP_SYMMETRY T + MAX_ITER 1 + OPTIMIZER LBFGS + &END CELL_OPT +&END MOTION + +&FORCE_EVAL + METHOD QS + STRESS_TENSOR ANALYTICAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &POISSON + PERIODIC XYZ + POISSON_SOLVER PERIODIC + &END POISSON + &QS + METHOD XTB + &XTB + DO_EWALD T + &END XTB + &END QS + &SCF + ADDED_MOS 20 + EPS_SCF 1.E-5 + MAX_SCF 100 + SCF_GUESS ATOMIC + &MIXING + METHOD BROYDEN_MIXING + &END MIXING + &SMEAR ON + ELECTRONIC_TEMPERATURE 300 + METHOD FERMI_DIRAC + &END SMEAR + &END SCF + &END DFT &PRINT - &STRESS_TENSOR ON - &END STRESS_TENSOR - &END PRINT - &END FORCE_EVAL + &STRESS_TENSOR ON + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + A 3.6150000000 0.0000000000 0.0000000000 + B 0.0000000000 3.6150000000 0.0000000000 + C 0.0000000000 0.0000000000 3.6150000000 + MULTIPLE_UNIT_CELL 1 1 1 + PERIODIC XYZ + SYMMETRY CUBIC + &END CELL + &COORD + Cu 0.0000000000 0.0000000000 0.0000000000 + Cu 0.5000000000 0.0000000000 0.5000000000 + Cu 0.5000000000 0.5000000000 0.0000000000 + Cu 0.0000000000 0.5000000000 0.5000000000 + UNIT angstrom + SCALED T + &END COORD + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + NUMBER_OF_ATOMS 4 + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-spgr/quartz.inp b/tests/QS/regtest-spgr/quartz.inp index ba453d302d..be97fd5299 100644 --- a/tests/QS/regtest-spgr/quartz.inp +++ b/tests/QS/regtest-spgr/quartz.inp @@ -1,73 +1,75 @@ - &GLOBAL - PRINT_LEVEL MEDIUM - PROJECT_NAME quartz - RUN_TYPE CELL_OPT - &END GLOBAL - &MOTION - &CELL_OPT - OPTIMIZER BFGS - MAX_ITER 1 - KEEP_ANGLES T - KEEP_SYMMETRY T - KEEP_SPACE_GROUP T - EPS_SYMMETRY 1e-4 - &END CELL_OPT - &END MOTION - &FORCE_EVAL - METHOD QS - STRESS_TENSOR ANALYTICAL - &DFT - MULTIPLICITY 1 - CHARGE 0 - &SCF - MAX_SCF 10 - SCF_GUESS ATOMIC - EPS_SCF 1.E-5 - &OT T - MINIMIZER CG - PRECONDITIONER FULL_ALL - &END OT - &OUTER_SCF T - MAX_SCF 10 - EPS_SCF 1.E-5 - &END OUTER_SCF - &END SCF - &QS - METHOD XTB - &XTB - DO_EWALD T - CHECK_ATOMIC_CHARGES F - &END XTB - &END QS - &POISSON - POISSON_SOLVER PERIODIC - PERIODIC XYZ - &END POISSON - &END DFT - &SUBSYS - &CELL - ABC 4.9159998894 4.9159998894 5.4053997993 - ALPHA_BETA_GAMMA 90.00 90.00 120.00 - PERIODIC XYZ - MULTIPLE_UNIT_CELL 1 1 1 - SYMMETRY MONOCLINIC_GAMMA_AB - &END CELL - &COORD - Si 0.469699985 0.000000000 0.000000000 - Si 0.000000018 0.469700021 0.666666696 - Si 0.530300031 0.530300048 0.333333348 - O 0.413500032 0.266900007 0.119099996 - O 0.266900018 0.413500038 0.547566700 - O 0.733100016 0.146600017 0.785766692 - O 0.586499976 0.853400010 0.214233330 - O 0.853400027 0.586500031 0.452433344 - O 0.146600008 0.733100006 0.880900004 - UNIT angstrom - SCALED T - &END COORD - &TOPOLOGY - NUMBER_OF_ATOMS 9 - MULTIPLE_UNIT_CELL 1 1 1 - &END TOPOLOGY - &END SUBSYS - &END FORCE_EVAL +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT_NAME quartz + RUN_TYPE CELL_OPT +&END GLOBAL + +&MOTION + &CELL_OPT + EPS_SYMMETRY 1e-4 + KEEP_ANGLES T + KEEP_SPACE_GROUP T + KEEP_SYMMETRY T + MAX_ITER 1 + OPTIMIZER BFGS + &END CELL_OPT +&END MOTION + +&FORCE_EVAL + METHOD QS + STRESS_TENSOR ANALYTICAL + &DFT + CHARGE 0 + MULTIPLICITY 1 + &POISSON + PERIODIC XYZ + POISSON_SOLVER PERIODIC + &END POISSON + &QS + METHOD XTB + &XTB + CHECK_ATOMIC_CHARGES F + DO_EWALD T + &END XTB + &END QS + &SCF + EPS_SCF 1.E-5 + MAX_SCF 10 + SCF_GUESS ATOMIC + &OT T + MINIMIZER CG + PRECONDITIONER FULL_ALL + &END OT + &OUTER_SCF T + EPS_SCF 1.E-5 + MAX_SCF 10 + &END OUTER_SCF + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 4.9159998894 4.9159998894 5.4053997993 + ALPHA_BETA_GAMMA 90.00 90.00 120.00 + MULTIPLE_UNIT_CELL 1 1 1 + PERIODIC XYZ + SYMMETRY MONOCLINIC_GAMMA_AB + &END CELL + &COORD + Si 0.469699985 0.000000000 0.000000000 + Si 0.000000018 0.469700021 0.666666696 + Si 0.530300031 0.530300048 0.333333348 + O 0.413500032 0.266900007 0.119099996 + O 0.266900018 0.413500038 0.547566700 + O 0.733100016 0.146600017 0.785766692 + O 0.586499976 0.853400010 0.214233330 + O 0.853400027 0.586500031 0.452433344 + O 0.146600008 0.733100006 0.880900004 + UNIT angstrom + SCALED T + &END COORD + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + NUMBER_OF_ATOMS 9 + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-spin-spin-1/ch4-gapw-issc-1.inp b/tests/QS/regtest-spin-spin-1/ch4-gapw-issc-1.inp index 791cdb5fc0..5b1950c53a 100644 --- a/tests/QS/regtest-spin-spin-1/ch4-gapw-issc-1.inp +++ b/tests/QS/regtest-spin-spin-1/ch4-gapw-issc-1.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT ch4-gapw-issc-1 PRINT_LEVEL LOW + PROJECT ch4-gapw-issc-1 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS @@ -25,33 +26,33 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - MAX_ITER 5 - &END - MAX_ITER 10 - PRECONDITIONER FULL_ALL - &CURRENT - GAUGE R_AND_STEP_FUNCTION - ORBITAL_CENTER WANNIER - &END CURRENT - &SPINSPIN - DO_FC F - DO_SD F - DO_DSO F - DO_PSO T - &END - &END - &END + MAX_ITER 10 + PRECONDITIONER FULL_ALL + &CURRENT + GAUGE R_AND_STEP_FUNCTION + ORBITAL_CENTER WANNIER + &END CURRENT + &LOCALIZE + MAX_ITER 5 + &END LOCALIZE + &SPINSPIN + DO_DSO F + DO_FC F + DO_PSO T + DO_SD F + &END SPINSPIN + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD -C -0.000367 0.000000 0.000481 -H 0.638760 -0.000080 0.888272 -H 0.207743 0.893069 -0.597225 -H 0.207729 -0.892972 -0.597375 -H -1.052031 -0.000017 0.303441 + C -0.000367 0.000000 0.000481 + H 0.638760 -0.000080 0.888272 + H 0.207743 0.893069 -0.597225 + H 0.207729 -0.892972 -0.597375 + H -1.052031 -0.000017 0.303441 &END COORD &KIND H BASIS_SET 3-21G* diff --git a/tests/QS/regtest-spin-spin-1/ch4-gapw-issc-2.inp b/tests/QS/regtest-spin-spin-1/ch4-gapw-issc-2.inp index 1c5adff736..0bb05128cc 100644 --- a/tests/QS/regtest-spin-spin-1/ch4-gapw-issc-2.inp +++ b/tests/QS/regtest-spin-spin-1/ch4-gapw-issc-2.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT ch4-gapw-issc-2 PRINT_LEVEL LOW + PROJECT ch4-gapw-issc-2 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS @@ -25,31 +26,31 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - MAX_ITER 5 - &END - MAX_ITER 10 - PRECONDITIONER FULL_SINGLE_INVERSE - &SPINSPIN - ISSC_ON_ATOM_LIST 1 2 3 - ISSC_ON_ATOM_LIST 4 5 - DO_FC F - DO_SD F - DO_DSO F - DO_PSO T - &END - &END - &END + MAX_ITER 10 + PRECONDITIONER FULL_SINGLE_INVERSE + &LOCALIZE + MAX_ITER 5 + &END LOCALIZE + &SPINSPIN + DO_DSO F + DO_FC F + DO_PSO T + DO_SD F + ISSC_ON_ATOM_LIST 1 2 3 + ISSC_ON_ATOM_LIST 4 5 + &END SPINSPIN + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD -C -0.000367 0.000000 0.000481 -H 0.638760 -0.000080 0.888272 -H 0.207743 0.893069 -0.597225 -H 0.207729 -0.892972 -0.597375 -H -1.052031 -0.000017 0.303441 + C -0.000367 0.000000 0.000481 + H 0.638760 -0.000080 0.888272 + H 0.207743 0.893069 -0.597225 + H 0.207729 -0.892972 -0.597375 + H -1.052031 -0.000017 0.303441 &END COORD &KIND H BASIS_SET 3-21G* diff --git a/tests/QS/regtest-spin-spin-1/ch4-gapw-issc-pso-1.inp b/tests/QS/regtest-spin-spin-1/ch4-gapw-issc-pso-1.inp index c94c7e687d..d75586a5cf 100644 --- a/tests/QS/regtest-spin-spin-1/ch4-gapw-issc-pso-1.inp +++ b/tests/QS/regtest-spin-spin-1/ch4-gapw-issc-pso-1.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT ch4-gapw-issc-pso-1 PRINT_LEVEL LOW + PROJECT ch4-gapw-issc-pso-1 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS @@ -25,31 +26,31 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - MAX_ITER 5 - &END - MAX_ITER 10 - PRECONDITIONER FULL_ALL - &CURRENT - &END CURRENT - &SPINSPIN - DO_FC F - DO_SD F - DO_DSO F - DO_PSO T - &END - &END - &END + MAX_ITER 10 + PRECONDITIONER FULL_ALL + &CURRENT + &END CURRENT + &LOCALIZE + MAX_ITER 5 + &END LOCALIZE + &SPINSPIN + DO_DSO F + DO_FC F + DO_PSO T + DO_SD F + &END SPINSPIN + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD -C -0.000367 0.000000 0.000481 -H 0.638760 -0.000080 0.888272 -H 0.207743 0.893069 -0.597225 -H 0.207729 -0.892972 -0.597375 -H -1.052031 -0.000017 0.303441 + C -0.000367 0.000000 0.000481 + H 0.638760 -0.000080 0.888272 + H 0.207743 0.893069 -0.597225 + H 0.207729 -0.892972 -0.597375 + H -1.052031 -0.000017 0.303441 &END COORD &KIND H BASIS_SET 3-21G* diff --git a/tests/QS/regtest-spin-spin-1/he-polar-1.inp b/tests/QS/regtest-spin-spin-1/he-polar-1.inp index a49adbf430..78d5f0c98c 100644 --- a/tests/QS/regtest-spin-spin-1/he-polar-1.inp +++ b/tests/QS/regtest-spin-spin-1/he-polar-1.inp @@ -7,19 +7,20 @@ @SET LSD F @ENDIF &GLOBAL - PROJECT he-polar-1 PRINT_LEVEL LOW + PROJECT he-polar-1 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT + BASIS_SET_FILE_NAME ${BASIS_SET_FILE} LSD ${LSD} MULTIPLICITY ${MULTIPLICITY} - BASIS_SET_FILE_NAME ${BASIS_SET_FILE} POTENTIAL_FILE_NAME ${POTENTIAL_FILE} &MGRID - CUTOFF 100 COMMENSURATE + CUTOFF 100 &RS_GRID DISTRIBUTION_TYPE DISTRIBUTED &END RS_GRID @@ -28,49 +29,49 @@ METHOD GAPW &END QS &SCF - SCF_GUESS ATOMIC MAX_SCF 5 + SCF_GUESS ATOMIC &END SCF &XC &XC_FUNCTIONAL &XALPHA - &END + &END XALPHA &END XC_FUNCTIONAL &XC_GRID - XC_DERIV NN50_SMOOTH - &END + XC_DERIV NN50_SMOOTH + &END XC_GRID &END XC &END DFT &PROPERTIES &LINRES - &LOCALIZE - MAX_ITER 5 - &END - MAX_ITER 10 - PRECONDITIONER FULL_ALL - EPS 1E-6 - RESTART_EVERY 10 - &CURRENT - &END CURRENT - &SPINSPIN - DO_FC F - DO_SD F - DO_PSO F -#THIS IS A HACK SO FAR, compute polarizability for debugging only. - DO_DSO T - &END - &END - &END + EPS 1E-6 + MAX_ITER 10 + PRECONDITIONER FULL_ALL + RESTART_EVERY 10 + &CURRENT + &END CURRENT + &LOCALIZE + MAX_ITER 5 + &END LOCALIZE + &SPINSPIN + #THIS IS A HACK SO FAR, compute polarizability for debugging only. + DO_DSO T + DO_FC F + DO_PSO F + DO_SD F + &END SPINSPIN + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL + &COORD + He 0.000000 0.000000 0.000000 + &END COORD &KIND He BASIS_SET ${BASIS_SET} POTENTIAL ALL &END KIND - &COORD - He 0.000000 0.000000 0.000000 - &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-spin-spin-1/nh3-issc-op-1.inp b/tests/QS/regtest-spin-spin-1/nh3-issc-op-1.inp index 145b306929..a13f6dc223 100644 --- a/tests/QS/regtest-spin-spin-1/nh3-issc-op-1.inp +++ b/tests/QS/regtest-spin-spin-1/nh3-issc-op-1.inp @@ -1,8 +1,9 @@ &GLOBAL - PROJECT nh3-issc-op-1 PRINT_LEVEL LOW + PROJECT nh3-issc-op-1 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS @@ -10,6 +11,13 @@ &MGRID CUTOFF 100 &END MGRID + &PRINT + &AO_MATRICES + EFG T + FERMI_CONTACT T + PSO T + &END AO_MATRICES + &END PRINT &QS METHOD GAPW &END QS @@ -22,39 +30,32 @@ &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &END XC - &PRINT - &AO_MATRICES - FERMI_CONTACT T - PSO T - EFG T - &END - &END &END DFT &PROPERTIES &LINRES - MAX_ITER 1 - &LOCALIZE - MAX_ITER 1 - &END - &CURRENT - &END CURRENT - &SPINSPIN - DO_FC F - DO_SD F - DO_DSO F - DO_PSO F - &END - &END - &END + MAX_ITER 1 + &CURRENT + &END CURRENT + &LOCALIZE + MAX_ITER 1 + &END LOCALIZE + &SPINSPIN + DO_DSO F + DO_FC F + DO_PSO F + DO_SD F + &END SPINSPIN + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - N 0.000000 0.000000 0.000000 - H 0.000000 0.000000 1.008000 - H 1.026719 0.000000 -0.363000 - H -0.513360 -0.889165 -0.363000 + N 0.000000 0.000000 0.000000 + H 0.000000 0.000000 1.008000 + H 1.026719 0.000000 -0.363000 + H -0.513360 -0.889165 -0.363000 &END COORD &KIND N BASIS_SET 3-21G* diff --git a/tests/QS/regtest-spin-spin-1/no-gapw-issc-1.inp b/tests/QS/regtest-spin-spin-1/no-gapw-issc-1.inp index aa2defe1e3..b5a7aeb91f 100644 --- a/tests/QS/regtest-spin-spin-1/no-gapw-issc-1.inp +++ b/tests/QS/regtest-spin-spin-1/no-gapw-issc-1.inp @@ -1,13 +1,14 @@ &GLOBAL - PROJECT no-gapw-issc-1 PRINT_LEVEL LOW + PROJECT no-gapw-issc-1 RUN_TYPE LINEAR_RESPONSE &END GLOBAL + &FORCE_EVAL &DFT + BASIS_SET_FILE_NAME EMSL_BASIS_SETS LSD T MULTIPLICITY 2 - BASIS_SET_FILE_NAME EMSL_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 @@ -26,27 +27,31 @@ &END DFT &PROPERTIES &LINRES - &LOCALIZE - MAX_ITER 5 - &END - MAX_ITER 10 - PRECONDITIONER FULL_ALL - &CURRENT - GAUGE R_AND_STEP_FUNCTION - ORBITAL_CENTER WANNIER - &END CURRENT - &SPINSPIN - DO_FC F - DO_SD F - DO_DSO F - DO_PSO T - &END - &END - &END + MAX_ITER 10 + PRECONDITIONER FULL_ALL + &CURRENT + GAUGE R_AND_STEP_FUNCTION + ORBITAL_CENTER WANNIER + &END CURRENT + &LOCALIZE + MAX_ITER 5 + &END LOCALIZE + &SPINSPIN + DO_DSO F + DO_FC F + DO_PSO T + DO_SD F + &END SPINSPIN + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL + &COORD + O 0.000000 0.000000 0.542338 + N 0.000000 0.000000 -0.619815 + &END COORD &KIND O BASIS_SET 3-21G* POTENTIAL ALL @@ -55,9 +60,5 @@ BASIS_SET 3-21G* POTENTIAL ALL &END KIND - &COORD - O 0.000000 0.000000 0.542338 - N 0.000000 0.000000 -0.619815 - &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-stda-force-2/h2o_f09.inp b/tests/QS/regtest-stda-force-2/h2o_f09.inp index a66b0df587..e27155259d 100644 --- a/tests/QS/regtest-stda-force-2/h2o_f09.inp +++ b/tests/QS/regtest-stda-force-2/h2o_f09.inp @@ -1,64 +1,76 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.50 - &END sTDA - NSTATES 4 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT + &EXCITED_STATES T + STATE 4 + &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - &EXCITED_STATES T - STATE 4 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL sTDA + MAX_ITER 50 + NSTATES 4 + RKS_TRIPLETS F + &STDA + FRACTION 0.50 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 5.0 5.0 5.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -67,20 +79,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END - diff --git a/tests/QS/regtest-stda-force-2/h2o_f10.inp b/tests/QS/regtest-stda-force-2/h2o_f10.inp index e64c9e4fcf..017d6ac64d 100644 --- a/tests/QS/regtest-stda-force-2/h2o_f10.inp +++ b/tests/QS/regtest-stda-force-2/h2o_f10.inp @@ -1,66 +1,78 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.50 - &END sTDA - NSTATES 2 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT + CHARGE 1 + LSD + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - LSD - CHARGE 1 - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL sTDA + MAX_ITER 50 + NSTATES 2 + RKS_TRIPLETS F + &STDA + FRACTION 0.50 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 5.0 5.0 5.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -69,19 +81,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-stda-force-2/h2o_f10b.inp b/tests/QS/regtest-stda-force-2/h2o_f10b.inp index 9a79c752d1..28dc52d897 100644 --- a/tests/QS/regtest-stda-force-2/h2o_f10b.inp +++ b/tests/QS/regtest-stda-force-2/h2o_f10b.inp @@ -1,64 +1,76 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.50 - &END sTDA - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT + &EXCITED_STATES T + STATE 2 + &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - &EXCITED_STATES T - STATE 2 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL sTDA + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &STDA + FRACTION 0.50 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 5.0 5.0 5.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -67,20 +79,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END - diff --git a/tests/QS/regtest-stda-force-2/h2o_f10c.inp b/tests/QS/regtest-stda-force-2/h2o_f10c.inp index 321f190850..e431d5fa7f 100644 --- a/tests/QS/regtest-stda-force-2/h2o_f10c.inp +++ b/tests/QS/regtest-stda-force-2/h2o_f10c.inp @@ -1,65 +1,77 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.50 - &END sTDA - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT + LSD + &EXCITED_STATES T + STATE 4 + &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 60 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - LSD - &EXCITED_STATES T - STATE 4 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 60 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL sTDA + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &STDA + FRACTION 0.50 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 5.0 5.0 5.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -68,20 +80,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END - diff --git a/tests/QS/regtest-stda-force-2/h2o_f11.inp b/tests/QS/regtest-stda-force-2/h2o_f11.inp index 7de89bf3a7..0dd85f41e1 100644 --- a/tests/QS/regtest-stda-force-2/h2o_f11.inp +++ b/tests/QS/regtest-stda-force-2/h2o_f11.inp @@ -1,65 +1,77 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.50 - &END sTDA - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT + LSD + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &MGRID + CUTOFF 280 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - LSD - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 50 EPS_SCF 1.0E-7 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 280 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL sTDA + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &STDA + FRACTION 0.50 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.5 4.5 4.5 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -68,20 +80,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END - diff --git a/tests/QS/regtest-stda-force-3/h2o_f18.inp b/tests/QS/regtest-stda-force-3/h2o_f18.inp index 48e3e1242f..b371ba2bfe 100644 --- a/tests/QS/regtest-stda-force-3/h2o_f18.inp +++ b/tests/QS/regtest-stda-force-3/h2o_f18.inp @@ -1,66 +1,78 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.50 - &END sTDA - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT + CHARGE 1 + LSD + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 60 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - LSD - CHARGE 1 - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 60 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL sTDA + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &STDA + FRACTION 0.50 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 5.0 5.0 5.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -69,20 +81,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END - diff --git a/tests/QS/regtest-stda-force-3/h2o_f19.inp b/tests/QS/regtest-stda-force-3/h2o_f19.inp index 780da7a746..6a93eaed6f 100644 --- a/tests/QS/regtest-stda-force-3/h2o_f19.inp +++ b/tests/QS/regtest-stda-force-3/h2o_f19.inp @@ -1,66 +1,78 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.50 - &END sTDA - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT + CHARGE 1 + LSD + &EXCITED_STATES T + STATE 4 + &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - LSD - CHARGE 1 - &EXCITED_STATES T - STATE 4 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL sTDA + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &STDA + FRACTION 0.50 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 5.0 5.0 5.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -69,20 +81,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END - diff --git a/tests/QS/regtest-stda-force-3/h2o_f20.inp b/tests/QS/regtest-stda-force-3/h2o_f20.inp index 9b73a9ac19..8b477d2979 100644 --- a/tests/QS/regtest-stda-force-3/h2o_f20.inp +++ b/tests/QS/regtest-stda-force-3/h2o_f20.inp @@ -1,67 +1,79 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.00 - DO_EXCHANGE F - &END sTDA - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT + CHARGE 1 + LSD + &EXCITED_STATES T + STATE 4 + &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - LSD - CHARGE 1 - &EXCITED_STATES T - STATE 4 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 50 EPS_SCF 1.0E-7 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL sTDA + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &STDA + DO_EXCHANGE F + FRACTION 0.00 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 5.0 5.0 5.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -70,20 +82,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END - diff --git a/tests/QS/regtest-stda-force-3/h2o_f21.inp b/tests/QS/regtest-stda-force-3/h2o_f21.inp index 9b2d32696b..00916db625 100644 --- a/tests/QS/regtest-stda-force-3/h2o_f21.inp +++ b/tests/QS/regtest-stda-force-3/h2o_f21.inp @@ -1,60 +1,72 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL NONE - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT + &EXCITED_STATES T + STATE 4 + &END EXCITED_STATES + &MGRID + CUTOFF 280 + REL_CUTOFF 60 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - &EXCITED_STATES T - STATE 4 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 50 EPS_SCF 1.0E-7 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 280 - REL_CUTOFF 60 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL NONE + MAX_ITER 50 + NSTATES 5 + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -63,20 +75,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END - diff --git a/tests/QS/regtest-stda-force-3/h2o_f22.inp b/tests/QS/regtest-stda-force-3/h2o_f22.inp index 8f581ad841..33fbb5dbdd 100644 --- a/tests/QS/regtest-stda-force-3/h2o_f22.inp +++ b/tests/QS/regtest-stda-force-3/h2o_f22.inp @@ -1,60 +1,72 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL NONE - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT + &EXCITED_STATES T + STATE 4 + &END EXCITED_STATES + &MGRID + CUTOFF 280 + REL_CUTOFF 60 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - &EXCITED_STATES T - STATE 4 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 50 EPS_SCF 1.0E-7 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 280 - REL_CUTOFF 60 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL NONE + MAX_ITER 50 + NSTATES 5 + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -63,20 +75,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END - diff --git a/tests/QS/regtest-stda-force-3/h2o_f23.inp b/tests/QS/regtest-stda-force-3/h2o_f23.inp index edba125171..7da62cae05 100644 --- a/tests/QS/regtest-stda-force-3/h2o_f23.inp +++ b/tests/QS/regtest-stda-force-3/h2o_f23.inp @@ -1,60 +1,72 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL NONE - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT + &EXCITED_STATES T + STATE 4 + &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - &EXCITED_STATES T - STATE 4 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL NONE + MAX_ITER 50 + NSTATES 5 + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -63,20 +75,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END - diff --git a/tests/QS/regtest-stda-force-3/h2o_f24.inp b/tests/QS/regtest-stda-force-3/h2o_f24.inp index e137f02b6e..6ae3ed99b7 100644 --- a/tests/QS/regtest-stda-force-3/h2o_f24.inp +++ b/tests/QS/regtest-stda-force-3/h2o_f24.inp @@ -1,17 +1,18 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL NONE - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT - &QS - METHOD GPW - &END QS BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM &AUXILIARY_DENSITY_MATRIX_METHOD @@ -19,50 +20,61 @@ EXCH_CORRECTION_FUNC BECKE88X EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &EXCITED_STATES T - STATE 4 + STATE 4 &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL NONE + MAX_ITER 50 + NSTATES 5 + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 5.0 5.0 5.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE BASIS_SET AUX_FIT FIT3 @@ -73,21 +85,9 @@ BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT ftest - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END - - diff --git a/tests/QS/regtest-stda-force-4/h2o_v01.inp b/tests/QS/regtest-stda-force-4/h2o_v01.inp index 0f73f4b087..18df7f8775 100644 --- a/tests/QS/regtest-stda-force-4/h2o_v01.inp +++ b/tests/QS/regtest-stda-force-4/h2o_v01.inp @@ -1,35 +1,39 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-VIB + RUN_TYPE NORMAL_MODES +&END GLOBAL + +&VIBRATIONAL_ANALYSIS + DX 0.001 + INTENSITIES + NPROC_REP 4 + &PRINT + &PROGRAM_RUN_INFO ON + &END PROGRAM_RUN_INFO + &END PRINT +&END VIBRATIONAL_ANALYSIS + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.50 - &END sTDA - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL - &PRINT - &MOMENTS - PERIODIC .FALSE. - REFERENCE COM - &END - &END + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 200 &END MGRID + &PRINT + &MOMENTS + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS EPS_DEFAULT 1.0E-8 &END QS - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF EPS_SCF 1.0E-4 SCF_GUESS ATOMIC @@ -39,14 +43,26 @@ &END XC_FUNCTIONAL &END XC &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL sTDA + MAX_ITER 50 + NSTATES 1 + RKS_TRIPLETS F + &STDA + FRACTION 0.50 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -58,17 +74,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-VIB - RUN_TYPE NORMAL_MODES - PRINT_LEVEL LOW -&END GLOBAL -&VIBRATIONAL_ANALYSIS - NPROC_REP 4 - DX 0.001 - INTENSITIES - &PRINT - &PROGRAM_RUN_INFO ON - &END - &END -&END diff --git a/tests/QS/regtest-stda-force/CH2O_stda-xtb-s_virtual_shift.inp b/tests/QS/regtest-stda-force/CH2O_stda-xtb-s_virtual_shift.inp index 8438d1fcd3..45c3e03fde 100644 --- a/tests/QS/regtest-stda-force/CH2O_stda-xtb-s_virtual_shift.inp +++ b/tests/QS/regtest-stda-force/CH2O_stda-xtb-s_virtual_shift.inp @@ -1,27 +1,15 @@ &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL LOW PROJECT CH2O_stda-xtb-s-1 RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW - PREFERRED_DIAG_LIBRARY SL &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.5 - &END sTDA - OE_CORR SHIFT - EV_SHIFT [eV] 0.5 - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-5 - &END TDDFPT - &END PROPERTIES &DFT &EXCITED_STATES - STATE 1 + STATE 1 &END EXCITED_STATES &QS METHOD xTB @@ -31,20 +19,33 @@ SCF_GUESS atomic &END SCF &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-5 + EV_SHIFT [eV] 0.5 + KERNEL sTDA + MAX_ITER 50 + NSTATES 1 + OE_CORR SHIFT + &STDA + FRACTION 0.5 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL - &TOPOLOGY - &CENTER_COORDINATES - &END - &END TOPOLOGY &COORD - O 0.094933 -0.000368 0.895642 - C -0.031077 -0.000121 -0.307326 - H -0.090437 0.947608 -0.895642 - H -0.094933 -0.947608 -0.895562 + O 0.094933 -0.000368 0.895642 + C -0.031077 -0.000121 -0.307326 + H -0.090437 0.947608 -0.895642 + H -0.094933 -0.947608 -0.895562 &END COORD + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-stda-force/h2o_f01.inp b/tests/QS/regtest-stda-force/h2o_f01.inp index 6283dc74ae..e4bd68f1b3 100644 --- a/tests/QS/regtest-stda-force/h2o_f01.inp +++ b/tests/QS/regtest-stda-force/h2o_f01.inp @@ -1,70 +1,82 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.50 - &END sTDA - &LINRES - PRECONDITIONER FULL_SINGLE_INVERSE - MAX_ITER 20 - EPS 1.0E-10 - EPS_FILTER 1.0E-15 - &END LINRES - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT + &EXCITED_STATES T + STATE 4 + &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - &EXCITED_STATES T - STATE 4 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL sTDA + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &LINRES + EPS 1.0E-10 + EPS_FILTER 1.0E-15 + MAX_ITER 20 + PRECONDITIONER FULL_SINGLE_INVERSE + &END LINRES + &STDA + FRACTION 0.50 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 5.0 5.0 5.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -73,20 +85,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END - diff --git a/tests/QS/regtest-stda-force/h2o_f02.inp b/tests/QS/regtest-stda-force/h2o_f02.inp index 7918e53cdf..e94f63f9a7 100644 --- a/tests/QS/regtest-stda-force/h2o_f02.inp +++ b/tests/QS/regtest-stda-force/h2o_f02.inp @@ -1,70 +1,82 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.50 - &END sTDA - &LINRES - PRECONDITIONER FULL_SINGLE_INVERSE - MAX_ITER 20 - EPS 1.0E-10 - EPS_FILTER 1.0E-15 - &END LINRES - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 50 EPS_SCF 1.0E-7 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL sTDA + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &LINRES + EPS 1.0E-10 + EPS_FILTER 1.0E-15 + MAX_ITER 20 + PRECONDITIONER FULL_SINGLE_INVERSE + &END LINRES + &STDA + FRACTION 0.50 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 5.0 5.0 5.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -73,19 +85,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END diff --git a/tests/QS/regtest-stda-force/h2o_f03.inp b/tests/QS/regtest-stda-force/h2o_f03.inp index bdcaed48bf..47faf6bc8d 100644 --- a/tests/QS/regtest-stda-force/h2o_f03.inp +++ b/tests/QS/regtest-stda-force/h2o_f03.inp @@ -1,64 +1,76 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.50 - &END sTDA - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS T - &END TDDFPT - &END PROPERTIES &DFT + &EXCITED_STATES T + STATE 2 + &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - &EXCITED_STATES T - STATE 2 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL sTDA + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS T + &STDA + FRACTION 0.50 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 5.0 5.0 5.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -67,19 +79,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END diff --git a/tests/QS/regtest-stda-force/h2o_f04.inp b/tests/QS/regtest-stda-force/h2o_f04.inp index 4f8e5ec90e..a18fed974f 100644 --- a/tests/QS/regtest-stda-force/h2o_f04.inp +++ b/tests/QS/regtest-stda-force/h2o_f04.inp @@ -1,65 +1,77 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.00 - DO_EXCHANGE F - &END sTDA - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT + &EXCITED_STATES T + STATE 4 + &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - &EXCITED_STATES T - STATE 4 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL sTDA + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &STDA + DO_EXCHANGE F + FRACTION 0.00 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 5.0 5.0 5.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -68,19 +80,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END diff --git a/tests/QS/regtest-stda-force/h2o_f05.inp b/tests/QS/regtest-stda-force/h2o_f05.inp index 16a8d5fe59..486dec8efe 100644 --- a/tests/QS/regtest-stda-force/h2o_f05.inp +++ b/tests/QS/regtest-stda-force/h2o_f05.inp @@ -1,64 +1,76 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.50 - &END sTDA - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL sTDA + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &STDA + FRACTION 0.50 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 5.0 5.0 5.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -67,19 +79,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-stda-force/h2o_f06.inp b/tests/QS/regtest-stda-force/h2o_f06.inp index 3235c83625..0fb425d0c9 100644 --- a/tests/QS/regtest-stda-force/h2o_f06.inp +++ b/tests/QS/regtest-stda-force/h2o_f06.inp @@ -1,64 +1,76 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.50 - &END sTDA - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS T - &END TDDFPT - &END PROPERTIES &DFT + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL sTDA + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS T + &STDA + FRACTION 0.50 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 5.0 5.0 5.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -67,19 +79,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-stda-force/h2o_f07.inp b/tests/QS/regtest-stda-force/h2o_f07.inp index 8104fdae1e..ab30042360 100644 --- a/tests/QS/regtest-stda-force/h2o_f07.inp +++ b/tests/QS/regtest-stda-force/h2o_f07.inp @@ -1,64 +1,76 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.50 - &END sTDA - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL sTDA + MAX_ITER 50 + NSTATES 1 + RKS_TRIPLETS F + &STDA + FRACTION 0.50 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 5.0 5.0 5.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -67,19 +79,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-stda-force/h2o_f08a.inp b/tests/QS/regtest-stda-force/h2o_f08a.inp index 1ca8c101bd..41a89517e2 100644 --- a/tests/QS/regtest-stda-force/h2o_f08a.inp +++ b/tests/QS/regtest-stda-force/h2o_f08a.inp @@ -1,21 +1,18 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.25 - &END sTDA - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT - &QS - METHOD GPW - &END QS BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM &AUXILIARY_DENSITY_MATRIX_METHOD @@ -23,50 +20,65 @@ EXCH_CORRECTION_FUNC NONE EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &EXCITED_STATES T - STATE 1 + STATE 1 &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 60 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 60 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL sTDA + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &STDA + FRACTION 0.25 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 5.0 5.0 5.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE BASIS_SET AUX_FIT FIT3 @@ -77,19 +89,9 @@ BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT ftest - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-stda-force/h2o_f08b.inp b/tests/QS/regtest-stda-force/h2o_f08b.inp index ed4cbc4890..900fddb698 100644 --- a/tests/QS/regtest-stda-force/h2o_f08b.inp +++ b/tests/QS/regtest-stda-force/h2o_f08b.inp @@ -1,21 +1,18 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.50 - &END sTDA - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT - &QS - METHOD GPW - &END QS BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM &AUXILIARY_DENSITY_MATRIX_METHOD @@ -23,50 +20,65 @@ EXCH_CORRECTION_FUNC BECKE88X EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &EXCITED_STATES T - STATE 1 + STATE 1 &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL sTDA + MAX_ITER 50 + NSTATES 1 + RKS_TRIPLETS F + &STDA + FRACTION 0.50 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 5.0 5.0 5.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE BASIS_SET AUX_FIT FIT3 @@ -77,20 +89,9 @@ BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT ftest - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END - diff --git a/tests/QS/regtest-stda-force/water_xTB_virtual_shift.inp b/tests/QS/regtest-stda-force/water_xTB_virtual_shift.inp index 1cdd270a7e..a723156caa 100644 --- a/tests/QS/regtest-stda-force/water_xTB_virtual_shift.inp +++ b/tests/QS/regtest-stda-force/water_xTB_virtual_shift.inp @@ -1,150 +1,151 @@ &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL LOW PROJECT water_xTB RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW - PREFERRED_DIAG_LIBRARY SL &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.5 - DO_EWALD T - &END sTDA - OE_CORR SHIFT - EV_SHIFT [eV] 3.5 - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-5 - &END TDDFPT - &END PROPERTIES &DFT &EXCITED_STATES - STATE 1 + STATE 1 &END EXCITED_STATES &QS - METHOD xTB - &xTB - DO_EWALD T - &END + METHOD xTB + &XTB + DO_EWALD T + &END XTB &END QS &SCF - SCF_GUESS atomic - MAX_SCF 10 EPS_SCF 1.E-5 - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.E-5 - &END + MAX_SCF 10 + SCF_GUESS atomic &OT ON MINIMIZER DIIS PRECONDITIONER FULL_SINGLE_INVERSE &END OT + &OUTER_SCF + EPS_SCF 1.E-5 + MAX_SCF 10 + &END OUTER_SCF &END SCF &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-5 + EV_SHIFT [eV] 3.5 + KERNEL sTDA + MAX_ITER 50 + NSTATES 1 + OE_CORR SHIFT + &STDA + DO_EWALD T + FRACTION 0.5 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 9.8528 9.8528 9.8528 &END CELL &COORD - O 2.280398 9.146539 5.088696 - O 1.251703 2.406261 7.769908 - O 1.596302 6.920128 0.656695 - O 2.957518 3.771868 1.877387 - O 0.228972 5.884026 6.532308 - O 9.023431 6.119654 0.092451 - O 7.256289 8.493641 5.772041 - O 5.090422 9.467016 0.743177 - O 6.330888 7.363471 3.747750 - O 7.763819 8.349367 9.279457 - O 8.280798 3.837153 5.799282 - O 8.878250 2.025797 1.664102 - O 9.160372 0.285100 6.871004 - O 4.962043 4.134437 0.173376 - O 2.802896 8.690383 2.435952 - O 9.123223 3.549232 8.876721 - O 1.453702 1.402538 2.358278 - O 6.536550 1.146790 7.609732 - O 2.766709 0.881503 9.544263 - O 0.856426 2.075964 5.010625 - O 6.386036 1.918950 0.242690 - O 2.733023 4.452756 5.850203 - O 4.600039 9.254314 6.575944 - O 3.665373 6.210561 3.158420 - O 3.371648 6.925594 7.476036 - O 5.287920 3.270653 6.155080 - O 5.225237 6.959594 9.582991 - O 0.846293 5.595877 3.820630 - O 9.785620 8.164617 3.657879 - O 8.509982 4.430362 2.679946 - O 1.337625 8.580920 8.272484 - O 8.054437 9.221335 1.991376 - H 1.762019 9.820429 5.528454 - H 3.095987 9.107088 5.588186 - H 0.554129 2.982634 8.082024 - H 1.771257 2.954779 7.182181 - H 2.112148 6.126321 0.798136 - H 1.776389 7.463264 1.424030 - H 3.754249 3.824017 1.349436 - H 3.010580 4.524142 2.466878 - H 0.939475 5.243834 6.571945 - H 0.515723 6.520548 5.877445 - H 9.852960 6.490366 0.393593 - H 8.556008 6.860063 -0.294256 - H 7.886607 7.941321 6.234506 - H 7.793855 9.141028 5.315813 - H 4.467366 9.971162 0.219851 - H 5.758685 10.102795 0.998994 - H 6.652693 7.917443 3.036562 - H 6.711966 7.743594 4.539279 - H 7.751955 8.745180 10.150905 - H 7.829208 9.092212 8.679343 - H 8.312540 3.218330 6.528858 - H 8.508855 4.680699 6.189990 - H 9.742249 1.704975 1.922581 - H 8.799060 2.876412 2.095861 - H 9.505360 1.161677 6.701213 - H 9.920117 -0.219794 7.161006 - H 4.749903 4.186003 -0.758595 - H 5.248010 5.018415 0.403676 - H 3.576065 9.078451 2.026264 - H 2.720238 9.146974 3.273164 - H 9.085561 4.493058 9.031660 - H 9.215391 3.166305 9.749133 - H 1.999705 2.060411 1.927796 - H 1.824184 0.564565 2.081195 - H 7.430334 0.849764 7.438978 - H 6.576029 1.537017 8.482885 - H 2.415851 1.576460 8.987338 - H 2.276957 0.099537 9.289499 - H 1.160987 1.818023 4.140602 - H 0.350256 2.874437 4.860741 - H 5.768804 2.638450 0.375264 - H 7.221823 2.257514 0.563730 - H 3.260797 5.243390 5.962382 - H 3.347848 3.732214 5.988196 - H 5.328688 9.073059 5.982269 - H 5.007063 9.672150 7.334875 - H 4.566850 6.413356 3.408312 - H 3.273115 7.061666 2.963521 - H 3.878372 7.435003 6.843607 - H 3.884673 6.966316 8.283117 - H 5.918240 3.116802 5.451335 - H 5.355924 2.495093 6.711958 - H 5.071858 7.687254 10.185667 - H 6.106394 7.112302 9.241707 - H 1.637363 5.184910 4.169264 - H 0.427645 4.908936 3.301903 - H 9.971698 7.227076 3.709104 - H 10.647901 8.579244 3.629806 - H 8.046808 5.126383 2.213838 - H 7.995317 4.290074 3.474723 - H 1.872601 7.864672 7.930401 - H 0.837635 8.186808 8.987268 - H 8.314696 10.115534 2.212519 - H 8.687134 8.667252 2.448452 + O 2.280398 9.146539 5.088696 + O 1.251703 2.406261 7.769908 + O 1.596302 6.920128 0.656695 + O 2.957518 3.771868 1.877387 + O 0.228972 5.884026 6.532308 + O 9.023431 6.119654 0.092451 + O 7.256289 8.493641 5.772041 + O 5.090422 9.467016 0.743177 + O 6.330888 7.363471 3.747750 + O 7.763819 8.349367 9.279457 + O 8.280798 3.837153 5.799282 + O 8.878250 2.025797 1.664102 + O 9.160372 0.285100 6.871004 + O 4.962043 4.134437 0.173376 + O 2.802896 8.690383 2.435952 + O 9.123223 3.549232 8.876721 + O 1.453702 1.402538 2.358278 + O 6.536550 1.146790 7.609732 + O 2.766709 0.881503 9.544263 + O 0.856426 2.075964 5.010625 + O 6.386036 1.918950 0.242690 + O 2.733023 4.452756 5.850203 + O 4.600039 9.254314 6.575944 + O 3.665373 6.210561 3.158420 + O 3.371648 6.925594 7.476036 + O 5.287920 3.270653 6.155080 + O 5.225237 6.959594 9.582991 + O 0.846293 5.595877 3.820630 + O 9.785620 8.164617 3.657879 + O 8.509982 4.430362 2.679946 + O 1.337625 8.580920 8.272484 + O 8.054437 9.221335 1.991376 + H 1.762019 9.820429 5.528454 + H 3.095987 9.107088 5.588186 + H 0.554129 2.982634 8.082024 + H 1.771257 2.954779 7.182181 + H 2.112148 6.126321 0.798136 + H 1.776389 7.463264 1.424030 + H 3.754249 3.824017 1.349436 + H 3.010580 4.524142 2.466878 + H 0.939475 5.243834 6.571945 + H 0.515723 6.520548 5.877445 + H 9.852960 6.490366 0.393593 + H 8.556008 6.860063 -0.294256 + H 7.886607 7.941321 6.234506 + H 7.793855 9.141028 5.315813 + H 4.467366 9.971162 0.219851 + H 5.758685 10.102795 0.998994 + H 6.652693 7.917443 3.036562 + H 6.711966 7.743594 4.539279 + H 7.751955 8.745180 10.150905 + H 7.829208 9.092212 8.679343 + H 8.312540 3.218330 6.528858 + H 8.508855 4.680699 6.189990 + H 9.742249 1.704975 1.922581 + H 8.799060 2.876412 2.095861 + H 9.505360 1.161677 6.701213 + H 9.920117 -0.219794 7.161006 + H 4.749903 4.186003 -0.758595 + H 5.248010 5.018415 0.403676 + H 3.576065 9.078451 2.026264 + H 2.720238 9.146974 3.273164 + H 9.085561 4.493058 9.031660 + H 9.215391 3.166305 9.749133 + H 1.999705 2.060411 1.927796 + H 1.824184 0.564565 2.081195 + H 7.430334 0.849764 7.438978 + H 6.576029 1.537017 8.482885 + H 2.415851 1.576460 8.987338 + H 2.276957 0.099537 9.289499 + H 1.160987 1.818023 4.140602 + H 0.350256 2.874437 4.860741 + H 5.768804 2.638450 0.375264 + H 7.221823 2.257514 0.563730 + H 3.260797 5.243390 5.962382 + H 3.347848 3.732214 5.988196 + H 5.328688 9.073059 5.982269 + H 5.007063 9.672150 7.334875 + H 4.566850 6.413356 3.408312 + H 3.273115 7.061666 2.963521 + H 3.878372 7.435003 6.843607 + H 3.884673 6.966316 8.283117 + H 5.918240 3.116802 5.451335 + H 5.355924 2.495093 6.711958 + H 5.071858 7.687254 10.185667 + H 6.106394 7.112302 9.241707 + H 1.637363 5.184910 4.169264 + H 0.427645 4.908936 3.301903 + H 9.971698 7.227076 3.709104 + H 10.647901 8.579244 3.629806 + H 8.046808 5.126383 2.213838 + H 7.995317 4.290074 3.474723 + H 1.872601 7.864672 7.930401 + H 0.837635 8.186808 8.987268 + H 8.314696 10.115534 2.212519 + H 8.687134 8.667252 2.448452 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-stda/CH2O_none.inp b/tests/QS/regtest-stda/CH2O_none.inp index 98ce52c9cb..9d570c763e 100644 --- a/tests/QS/regtest-stda/CH2O_none.inp +++ b/tests/QS/regtest-stda/CH2O_none.inp @@ -1,61 +1,58 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT CH2O RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL NONE - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES - &PRINT - &FORCES - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 200 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER WAVELET + &END POISSON &QS &END QS - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES - &POISSON - POISSON_SOLVER WAVELET - PERIODIC NONE - &END POISSON &SCF - MAX_SCF 50 - SCF_GUESS ATOMIC EPS_SCF 1.E-7 + MAX_SCF 50 + SCF_GUESS ATOMIC &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL NONE + MAX_ITER 50 + NSTATES 5 + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL - &TOPOLOGY - &CENTER_COORDINATES - &END - &END TOPOLOGY &COORD - O 0.094933 -0.000368 0.895642 - C -0.031077 -0.000121 -0.307326 - H -0.090437 0.947608 -0.895642 - H -0.094933 -0.947608 -0.895562 + O 0.094933 -0.000368 0.895642 + C -0.031077 -0.000121 -0.307326 + H -0.090437 0.947608 -0.895642 + H -0.094933 -0.947608 -0.895562 &END COORD &KIND O BASIS_SET aug-TZV2P-GTH @@ -69,5 +66,9 @@ BASIS_SET aug-TZV2P-GTH POTENTIAL GTH-PBE-q1 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-stda/CH2O_s1.inp b/tests/QS/regtest-stda/CH2O_s1.inp index 9055c144cd..5d567871e0 100644 --- a/tests/QS/regtest-stda/CH2O_s1.inp +++ b/tests/QS/regtest-stda/CH2O_s1.inp @@ -1,76 +1,73 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT CH2O RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.0 - DO_EXCHANGE F - &END sTDA - &LINRES - PRECONDITIONER FULL_SINGLE_INVERSE - MAX_ITER 20 - EPS 1.0E-10 - EPS_FILTER 1.0E-15 - &END LINRES - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-8 - &END TDDFPT - &END PROPERTIES - &PRINT - &FORCES - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 280 REL_CUTOFF 60 &END MGRID &QS &END QS - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - MAX_SCF 10 EPS_SCF 1.E-7 - SCF_GUESS ATOMIC + MAX_SCF 10 + SCF_GUESS ATOMIC &OT - MINIMIZER DIIS - PRECONDITIONER FULL_ALL + MINIMIZER DIIS + PRECONDITIONER FULL_ALL &END OT &OUTER_SCF - MAX_SCF 5 - EPS_SCF 1.E-7 - &END + EPS_SCF 1.E-7 + MAX_SCF 5 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-8 + KERNEL sTDA + MAX_ITER 50 + NSTATES 5 + &LINRES + EPS 1.0E-10 + EPS_FILTER 1.0E-15 + MAX_ITER 20 + PRECONDITIONER FULL_SINGLE_INVERSE + &END LINRES + &STDA + DO_EXCHANGE F + FRACTION 0.0 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 PERIODIC NONE &END CELL - &TOPOLOGY - &CENTER_COORDINATES - &END - &END TOPOLOGY &COORD - O 0.094933 -0.000368 0.895642 - C -0.031077 -0.000121 -0.307326 - H -0.090437 0.947608 -0.895642 - H -0.094933 -0.947608 -0.895562 + O 0.094933 -0.000368 0.895642 + C -0.031077 -0.000121 -0.307326 + H -0.090437 0.947608 -0.895642 + H -0.094933 -0.947608 -0.895562 &END COORD &KIND O BASIS_SET aug-TZV2P-GTH @@ -84,5 +81,9 @@ BASIS_SET aug-TZV2P-GTH POTENTIAL GTH-PBE-q1 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-stda/H2_none.inp b/tests/QS/regtest-stda/H2_none.inp index a1da1eb2c7..984aea0e77 100644 --- a/tests/QS/regtest-stda/H2_none.inp +++ b/tests/QS/regtest-stda/H2_none.inp @@ -1,69 +1,71 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT H2 RUN_TYPE DEBUG - PRINT_LEVEL LOW &END GLOBAL + &DEBUG - DEBUG_FORCES T - DEBUG_STRESS_TENSOR F - STOP_ON_MISMATCH F - DX 0.001 -&END + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + DX 0.001 + STOP_ON_MISMATCH F +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL NONE - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES - &PRINT - &FORCES - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 400 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER WAVELET + &END POISSON &QS &END QS - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES - &POISSON - POISSON_SOLVER WAVELET - PERIODIC NONE - &END POISSON &SCF - MAX_SCF 50 - SCF_GUESS ATOMIC EPS_SCF 1.E-8 + MAX_SCF 50 + SCF_GUESS ATOMIC &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL NONE + MAX_ITER 50 + NSTATES 5 + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL - &TOPOLOGY - &CENTER_COORDINATES - &END - &END TOPOLOGY &COORD - H 0.000000 0.000000 4.360000 - H 0.000000 0.000000 3.640000 + H 0.000000 0.000000 4.360000 + H 0.000000 0.000000 3.640000 &END COORD &KIND H BASIS_SET TZV2P-GTH POTENTIAL GTH-PBE-q1 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-stda/HF_none.inp b/tests/QS/regtest-stda/HF_none.inp index f3898fba81..2341cf1d1c 100644 --- a/tests/QS/regtest-stda/HF_none.inp +++ b/tests/QS/regtest-stda/HF_none.inp @@ -1,66 +1,64 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT HF RUN_TYPE DEBUG - PRINT_LEVEL LOW &END GLOBAL + &DEBUG - DEBUG_FORCES T - DEBUG_STRESS_TENSOR F - STOP_ON_MISMATCH F - DX 0.001 -&END + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + DX 0.001 + STOP_ON_MISMATCH F +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL NONE - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES - &PRINT - &FORCES - &END - &END &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 400 REL_CUTOFF 60 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS &END QS - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES - &POISSON - POISSON_SOLVER MT - PERIODIC NONE - &END POISSON &SCF - MAX_SCF 50 - SCF_GUESS ATOMIC EPS_SCF 1.E-8 + MAX_SCF 50 + SCF_GUESS ATOMIC &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL NONE + MAX_ITER 50 + NSTATES 1 + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 4.0 4.0 8.0 PERIODIC NONE &END CELL - &TOPOLOGY - &CENTER_COORDINATES - &END - &END TOPOLOGY &COORD - H 0.000000 0.000000 4.260000 - F 0.000000 0.000000 3.360000 + H 0.000000 0.000000 4.260000 + F 0.000000 0.000000 3.360000 &END COORD &KIND H BASIS_SET TZVP-GTH @@ -70,5 +68,9 @@ BASIS_SET TZVP-GTH POTENTIAL GTH-PBE-q7 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-sto/H2O_t1.inp b/tests/QS/regtest-sto/H2O_t1.inp index 94d370870f..b29f30b806 100644 --- a/tests/QS/regtest-sto/H2O_t1.inp +++ b/tests/QS/regtest-sto/H2O_t1.inp @@ -1,3 +1,7 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT sto1 +&END GLOBAL &FORCE_EVAL METHOD Quickstep @@ -16,8 +20,8 @@ EPS_SCF 1.0E-6 SCF_GUESS ATOMIC &OT ON - MINIMIZER DIIS - PRECONDITIONER FULL_ALL + MINIMIZER DIIS + PRECONDITIONER FULL_ALL &END OT &END SCF &XC @@ -30,9 +34,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET ORB STO DZ_AE @@ -44,7 +48,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT sto1 - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-stress/LiH-stress-lda-rks.inp b/tests/QS/regtest-stress/LiH-stress-lda-rks.inp index 243fd43774..d8eb773755 100644 --- a/tests/QS/regtest-stress/LiH-stress-lda-rks.inp +++ b/tests/QS/regtest-stress/LiH-stress-lda-rks.inp @@ -1,19 +1,20 @@ &GLOBAL + PRINT_LEVEL low PROJECT LiH-stress-lda-rks RUN_TYPE GEO_OPT - PRINT_LEVEL low WALLTIME 600 &PRINT PHYSCON &END PRINT &END GLOBAL + &MOTION &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 2 - MAX_DR 0.001 - RMS_DR 0.0005 + MAX_DR 0.001 MAX_FORCE 0.00015 + MAX_ITER 2 + OPTIMIZER BFGS + RMS_DR 0.0005 RMS_FORCE 0.0001 &END GEO_OPT &PRINT @@ -24,6 +25,7 @@ &END STRUCTURE_DATA &END PRINT &END MOTION + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR analytical @@ -53,7 +55,7 @@ &END DFT &PRINT &STRESS_TENSOR - COMPONENTS + COMPONENTS &END STRESS_TENSOR &END PRINT &SUBSYS @@ -61,15 +63,15 @@ ABC 4.77556 4.77556 4.77556 &END CELL &COORD - SCALED -Li 0.000 0.000 0.000 -Li 0.500 0.500 0.000 -Li 0.500 0.000 0.500 -Li 0.000 0.500 0.500 -H 0.000 0.500 0.000 -H 0.000 0.000 0.500 -H 0.500 0.000 0.000 -H 0.500 0.500 0.500 + SCALED + Li 0.000 0.000 0.000 + Li 0.500 0.500 0.000 + Li 0.500 0.000 0.500 + Li 0.000 0.500 0.500 + H 0.000 0.500 0.000 + H 0.000 0.000 0.500 + H 0.500 0.000 0.000 + H 0.500 0.500 0.500 &END COORD &KIND H BASIS_SET DZV-GTH-q1 diff --git a/tests/QS/regtest-stress/LiH-stress-lda-uks.inp b/tests/QS/regtest-stress/LiH-stress-lda-uks.inp index fc21e8abe4..9a990f2b86 100644 --- a/tests/QS/regtest-stress/LiH-stress-lda-uks.inp +++ b/tests/QS/regtest-stress/LiH-stress-lda-uks.inp @@ -1,16 +1,17 @@ &GLOBAL + PRINT_LEVEL low PROJECT LiH-stress-lda-uks RUN_TYPE GEO_OPT - PRINT_LEVEL low WALLTIME 600 &END GLOBAL + &MOTION &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 2 - MAX_DR 0.001 - RMS_DR 0.0005 + MAX_DR 0.001 MAX_FORCE 0.00015 + MAX_ITER 2 + OPTIMIZER BFGS + RMS_DR 0.0005 RMS_FORCE 0.0001 &END GEO_OPT &PRINT @@ -21,14 +22,15 @@ &END STRUCTURE_DATA &END PRINT &END MOTION + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR analytical &DFT - UKS - MULTIPLICITY 9 BASIS_SET_FILE_NAME ./LiH.qbf + MULTIPLICITY 9 POTENTIAL_FILE_NAME ./LiH.qpf + UKS &MGRID CUTOFF 200 &END MGRID @@ -52,7 +54,7 @@ &END DFT &PRINT &STRESS_TENSOR - COMPONENTS + COMPONENTS &END STRESS_TENSOR &END PRINT &SUBSYS @@ -60,15 +62,15 @@ ABC 5.9786 5.9786 5.9786 &END CELL &COORD - SCALED -Li 0.000 0.000 0.000 -Li 0.500 0.500 0.000 -Li 0.500 0.000 0.500 -Li 0.000 0.500 0.500 -H 0.000 0.500 0.000 -H 0.000 0.000 0.500 -H 0.500 0.000 0.000 -H 0.500 0.500 0.500 + SCALED + Li 0.000 0.000 0.000 + Li 0.500 0.500 0.000 + Li 0.500 0.000 0.500 + Li 0.000 0.500 0.500 + H 0.000 0.500 0.000 + H 0.000 0.000 0.500 + H 0.500 0.000 0.000 + H 0.500 0.500 0.500 &END COORD &KIND H BASIS_SET DZV-GTH-q1 diff --git a/tests/QS/regtest-stress/LiH-stress-pbe-rks.inp b/tests/QS/regtest-stress/LiH-stress-pbe-rks.inp index 87e2d665f8..7fcf5ee028 100644 --- a/tests/QS/regtest-stress/LiH-stress-pbe-rks.inp +++ b/tests/QS/regtest-stress/LiH-stress-pbe-rks.inp @@ -1,16 +1,17 @@ &GLOBAL + PRINT_LEVEL low PROJECT LiH-stress-pbe-rks RUN_TYPE GEO_OPT - PRINT_LEVEL low WALLTIME 600 &END GLOBAL + &MOTION &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 2 - MAX_DR 0.001 - RMS_DR 0.0005 + MAX_DR 0.001 MAX_FORCE 0.00015 + MAX_ITER 2 + OPTIMIZER BFGS + RMS_DR 0.0005 RMS_FORCE 0.0001 &END GEO_OPT &PRINT @@ -21,6 +22,7 @@ &END STRUCTURE_DATA &END PRINT &END MOTION + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR analytical @@ -50,7 +52,7 @@ &END DFT &PRINT &STRESS_TENSOR - COMPONENTS + COMPONENTS &END STRESS_TENSOR &END PRINT &SUBSYS @@ -58,15 +60,15 @@ ABC 4.796302 4.796302 4.796302 &END CELL &COORD - SCALED -Li 0.000 0.000 0.000 -Li 0.500 0.500 0.000 -Li 0.500 0.000 0.500 -Li 0.000 0.500 0.500 -H 0.000 0.500 0.000 -H 0.000 0.000 0.500 -H 0.500 0.000 0.000 -H 0.500 0.500 0.500 + SCALED + Li 0.000 0.000 0.000 + Li 0.500 0.500 0.000 + Li 0.500 0.000 0.500 + Li 0.000 0.500 0.500 + H 0.000 0.500 0.000 + H 0.000 0.000 0.500 + H 0.500 0.000 0.000 + H 0.500 0.500 0.500 &END COORD &KIND H BASIS_SET DZV-GTH-q1 diff --git a/tests/QS/regtest-stress/LiH-stress-pbe-uks-vdW.inp b/tests/QS/regtest-stress/LiH-stress-pbe-uks-vdW.inp index 36a37c894f..c413703092 100644 --- a/tests/QS/regtest-stress/LiH-stress-pbe-uks-vdW.inp +++ b/tests/QS/regtest-stress/LiH-stress-pbe-uks-vdW.inp @@ -1,16 +1,17 @@ &GLOBAL + PRINT_LEVEL low PROJECT LiH-stress-pbe-uks RUN_TYPE GEO_OPT - PRINT_LEVEL low WALLTIME 600 &END GLOBAL + &MOTION &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 2 - MAX_DR 0.001 - RMS_DR 0.0005 + MAX_DR 0.001 MAX_FORCE 0.00015 + MAX_ITER 2 + OPTIMIZER BFGS + RMS_DR 0.0005 RMS_FORCE 0.0001 &END GEO_OPT &PRINT @@ -21,14 +22,15 @@ &END STRUCTURE_DATA &END PRINT &END MOTION + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR analytical &DFT - UKS - MULTIPLICITY 9 BASIS_SET_FILE_NAME ./LiH.qbf + MULTIPLICITY 9 POTENTIAL_FILE_NAME ./LiH.qpf + UKS &MGRID CUTOFF 200 &END MGRID @@ -46,23 +48,23 @@ SCF_GUESS atomic &END SCF &XC + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL PAIR_POTENTIAL + &PAIR_POTENTIAL + PARAMETER_FILE_NAME dftd3.dat + REFERENCE_FUNCTIONAL PBE + R_CUTOFF 3.0 + TYPE DFTD3 + VERBOSE_OUTPUT + &END PAIR_POTENTIAL + &END VDW_POTENTIAL &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL PAIR_POTENTIAL - &PAIR_POTENTIAL - TYPE DFTD3 - PARAMETER_FILE_NAME dftd3.dat - VERBOSE_OUTPUT - R_CUTOFF 3.0 - REFERENCE_FUNCTIONAL PBE - &END PAIR_POTENTIAL - &END vdW_POTENTIAL &END XC &END DFT &PRINT &STRESS_TENSOR - COMPONENTS + COMPONENTS &END STRESS_TENSOR &END PRINT &SUBSYS @@ -70,15 +72,15 @@ ABC 6.187 6.187 6.187 &END CELL &COORD - SCALED -Li 0.000 0.000 0.000 -Li 0.500 0.500 0.000 -Li 0.500 0.000 0.500 -Li 0.000 0.500 0.500 -H 0.000 0.500 0.000 -H 0.000 0.000 0.500 -H 0.500 0.000 0.000 -H 0.500 0.500 0.500 + SCALED + Li 0.000 0.000 0.000 + Li 0.500 0.500 0.000 + Li 0.500 0.000 0.500 + Li 0.000 0.500 0.500 + H 0.000 0.500 0.000 + H 0.000 0.000 0.500 + H 0.500 0.000 0.000 + H 0.500 0.500 0.500 &END COORD &KIND H BASIS_SET DZV-GTH-q1 diff --git a/tests/QS/regtest-stress/LiH-stress-pbe-uks.inp b/tests/QS/regtest-stress/LiH-stress-pbe-uks.inp index af205b313a..26f4340746 100644 --- a/tests/QS/regtest-stress/LiH-stress-pbe-uks.inp +++ b/tests/QS/regtest-stress/LiH-stress-pbe-uks.inp @@ -1,16 +1,17 @@ &GLOBAL + PRINT_LEVEL low PROJECT LiH-stress-pbe-uks RUN_TYPE GEO_OPT - PRINT_LEVEL low WALLTIME 600 &END GLOBAL + &MOTION &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 2 - MAX_DR 0.001 - RMS_DR 0.0005 + MAX_DR 0.001 MAX_FORCE 0.00015 + MAX_ITER 2 + OPTIMIZER BFGS + RMS_DR 0.0005 RMS_FORCE 0.0001 &END GEO_OPT &PRINT @@ -21,14 +22,15 @@ &END STRUCTURE_DATA &END PRINT &END MOTION + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR analytical &DFT - UKS - MULTIPLICITY 9 BASIS_SET_FILE_NAME ./LiH.qbf + MULTIPLICITY 9 POTENTIAL_FILE_NAME ./LiH.qpf + UKS &MGRID CUTOFF 200 &END MGRID @@ -52,7 +54,7 @@ &END DFT &PRINT &STRESS_TENSOR - COMPONENTS + COMPONENTS &END STRESS_TENSOR &END PRINT &SUBSYS @@ -60,15 +62,15 @@ ABC 6.187 6.187 6.187 &END CELL &COORD - SCALED -Li 0.000 0.000 0.000 -Li 0.500 0.500 0.000 -Li 0.500 0.000 0.500 -Li 0.000 0.500 0.500 -H 0.000 0.500 0.000 -H 0.000 0.000 0.500 -H 0.500 0.000 0.000 -H 0.500 0.500 0.500 + SCALED + Li 0.000 0.000 0.000 + Li 0.500 0.500 0.000 + Li 0.500 0.000 0.500 + Li 0.000 0.500 0.500 + H 0.000 0.500 0.000 + H 0.000 0.000 0.500 + H 0.500 0.000 0.000 + H 0.500 0.500 0.500 &END COORD &KIND H BASIS_SET DZV-GTH-q1 diff --git a/tests/QS/regtest-stress/SiC-stress-br89.inp b/tests/QS/regtest-stress/SiC-stress-br89.inp index 9deb7fa60f..d121c70299 100644 --- a/tests/QS/regtest-stress/SiC-stress-br89.inp +++ b/tests/QS/regtest-stress/SiC-stress-br89.inp @@ -1,16 +1,17 @@ &GLOBAL + PRINT_LEVEL low PROJECT SiH-stress-br89 RUN_TYPE GEO_OPT - PRINT_LEVEL low WALLTIME 600 &END GLOBAL + &MOTION &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 1 - MAX_DR 0.001 - RMS_DR 0.0005 + MAX_DR 0.001 MAX_FORCE 0.00015 + MAX_ITER 1 + OPTIMIZER BFGS + RMS_DR 0.0005 RMS_FORCE 0.0001 &END GEO_OPT &PRINT @@ -18,6 +19,7 @@ &END STRESS &END PRINT &END MOTION + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR analytical @@ -42,14 +44,14 @@ &END SCF &XC &XC_FUNCTIONAL - &BECKE_ROUSSEL - &END + &BECKE_ROUSSEL + &END BECKE_ROUSSEL &END XC_FUNCTIONAL &END XC &END DFT &PRINT &STRESS_TENSOR - COMPONENTS + COMPONENTS &END STRESS_TENSOR &END PRINT &SUBSYS @@ -57,15 +59,15 @@ ABC 4.8800 4.8800 4.8800 &END CELL &COORD - SCALED -C 0.000 0.000 0.000 -C 0.500 0.500 0.000 -C 0.500 0.000 0.500 -C 0.000 0.500 0.500 -Si 0.250 0.250 0.250 -Si 0.250 0.750 0.750 -Si 0.750 0.250 0.750 -Si 0.750 0.750 0.250 + SCALED + C 0.000 0.000 0.000 + C 0.500 0.500 0.000 + C 0.500 0.000 0.500 + C 0.000 0.500 0.500 + Si 0.250 0.250 0.250 + Si 0.250 0.750 0.750 + Si 0.750 0.250 0.750 + Si 0.750 0.750 0.250 &END COORD &KIND C BASIS_SET SZV-MOLOPT-SR-GTH diff --git a/tests/QS/regtest-stress/SiC-stress-pbe-nlcc.inp b/tests/QS/regtest-stress/SiC-stress-pbe-nlcc.inp index 712addd083..a7dd124f07 100644 --- a/tests/QS/regtest-stress/SiC-stress-pbe-nlcc.inp +++ b/tests/QS/regtest-stress/SiC-stress-pbe-nlcc.inp @@ -1,16 +1,17 @@ &GLOBAL + PRINT_LEVEL low PROJECT LiH-stress-pbe-rks RUN_TYPE GEO_OPT - PRINT_LEVEL low WALLTIME 600 &END GLOBAL + &MOTION &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 2 - MAX_DR 0.001 - RMS_DR 0.0005 + MAX_DR 0.001 MAX_FORCE 0.00015 + MAX_ITER 2 + OPTIMIZER BFGS + RMS_DR 0.0005 RMS_FORCE 0.0001 &END GEO_OPT &PRINT @@ -18,6 +19,7 @@ &END STRESS &END PRINT &END MOTION + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR analytical @@ -47,7 +49,7 @@ &END DFT &PRINT &STRESS_TENSOR - COMPONENTS + COMPONENTS &END STRESS_TENSOR &END PRINT &SUBSYS @@ -55,15 +57,15 @@ ABC 4.8800 4.8800 4.8800 &END CELL &COORD - SCALED -C 0.000 0.000 0.000 -C 0.500 0.500 0.000 -C 0.500 0.000 0.500 -C 0.000 0.500 0.500 -Si 0.250 0.250 0.250 -Si 0.250 0.750 0.750 -Si 0.750 0.250 0.750 -Si 0.750 0.750 0.250 + SCALED + C 0.000 0.000 0.000 + C 0.500 0.500 0.000 + C 0.500 0.000 0.500 + C 0.000 0.500 0.500 + Si 0.250 0.250 0.250 + Si 0.250 0.750 0.750 + Si 0.750 0.250 0.750 + Si 0.750 0.750 0.250 &END COORD &KIND C BASIS_SET SZV-MOLOPT-SR-GTH diff --git a/tests/QS/regtest-stress/SiC-stress-tpss.inp b/tests/QS/regtest-stress/SiC-stress-tpss.inp index a35c1b036c..9437fdf2b0 100644 --- a/tests/QS/regtest-stress/SiC-stress-tpss.inp +++ b/tests/QS/regtest-stress/SiC-stress-tpss.inp @@ -1,16 +1,17 @@ &GLOBAL + PRINT_LEVEL low PROJECT LiH-stress-pbe-rks RUN_TYPE GEO_OPT - PRINT_LEVEL low WALLTIME 600 &END GLOBAL + &MOTION &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 2 - MAX_DR 0.001 - RMS_DR 0.0005 + MAX_DR 0.001 MAX_FORCE 0.00015 + MAX_ITER 2 + OPTIMIZER BFGS + RMS_DR 0.0005 RMS_FORCE 0.0001 &END GEO_OPT &PRINT @@ -18,6 +19,7 @@ &END STRESS &END PRINT &END MOTION + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR analytical @@ -42,14 +44,14 @@ &END SCF &XC &XC_FUNCTIONAL - &TPSS - &END + &TPSS + &END TPSS &END XC_FUNCTIONAL &END XC &END DFT &PRINT &STRESS_TENSOR - COMPONENTS + COMPONENTS &END STRESS_TENSOR &END PRINT &SUBSYS @@ -57,15 +59,15 @@ ABC 4.8800 4.8800 4.8800 &END CELL &COORD - SCALED -C 0.000 0.000 0.000 -C 0.500 0.500 0.000 -C 0.500 0.000 0.500 -C 0.000 0.500 0.500 -Si 0.250 0.250 0.250 -Si 0.250 0.750 0.750 -Si 0.750 0.250 0.750 -Si 0.750 0.750 0.250 + SCALED + C 0.000 0.000 0.000 + C 0.500 0.500 0.000 + C 0.500 0.000 0.500 + C 0.000 0.500 0.500 + Si 0.250 0.250 0.250 + Si 0.250 0.750 0.750 + Si 0.750 0.250 0.750 + Si 0.750 0.750 0.250 &END COORD &KIND C BASIS_SET SZV-MOLOPT-SR-GTH diff --git a/tests/QS/regtest-sym-1/c_10_Al3Ni2.inp b/tests/QS/regtest-sym-1/c_10_Al3Ni2.inp index 16c52735f9..0ee957d4b1 100644 --- a/tests/QS/regtest-sym-1/c_10_Al3Ni2.inp +++ b/tests/QS/regtest-sym-1/c_10_Al3Ni2.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT c_10_Al3Ni2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -5,7 +10,7 @@ &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -13,30 +18,26 @@ &END DFT &SUBSYS &CELL -#Al_3 Ni_2 & P(-3)m1-D_{3d}^3 #164 & hP5 & Al_3 Pd_2 from Villars and Calvert, Pearson's Handbook, Vol. I - A 2.10950000 -3.65376118 .00000000 - B 2.10950000 3.65376118 .00000000 - C .00000000 .00000000 5.16100000 + #Al_3 Ni_2 & P(-3)m1-D_{3d}^3 #164 & hP5 & Al_3 Pd_2 from Villars and Calvert, Pearson's Handbook, Vol. I + A 2.10950000 -3.65376118 .00000000 + B 2.10950000 3.65376118 .00000000 + C .00000000 .00000000 5.16100000 &END CELL &COORD - SCALED -Al .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -Al .33333333 .66666667 .64800000 2.10950000 1.21792039 3.34432800 -Al .66666667 .33333333 .35200000 2.10950000 -1.21792039 1.81667200 -Pd .33333333 .66666667 .14900000 2.10950000 1.21792039 .76898900 -Pd .66666667 .33333333 .85100000 2.10950000 -1.21792039 4.39201100 + SCALED + Al .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 + Al .33333333 .66666667 .64800000 2.10950000 1.21792039 3.34432800 + Al .66666667 .33333333 .35200000 2.10950000 -1.21792039 1.81667200 + Pd .33333333 .66666667 .14900000 2.10950000 1.21792039 .76898900 + Pd .66666667 .33333333 .85100000 2.10950000 -1.21792039 4.39201100 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY <3>m - &END - &END + CHECK_SYMMETRY <3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_10_Al3Ni2 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_10_BaPtSb.inp b/tests/QS/regtest-sym-1/c_10_BaPtSb.inp index 130ba2dadd..88476cfa6e 100644 --- a/tests/QS/regtest-sym-1/c_10_BaPtSb.inp +++ b/tests/QS/regtest-sym-1/c_10_BaPtSb.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT c_10_BaPtSb + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -5,7 +10,7 @@ &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -13,28 +18,24 @@ &END DFT &SUBSYS &CELL -#BaPtSb & P-6m2 (#187) D_{3h}^1 & hP3 - A 2.26750000 -3.92742521 .00000000 - B 2.26750000 3.92742521 .00000000 - C .00000000 .00000000 4.88400000 + #BaPtSb & P-6m2 (#187) D_{3h}^1 & hP3 + A 2.26750000 -3.92742521 .00000000 + B 2.26750000 3.92742521 .00000000 + C .00000000 .00000000 4.88400000 &END CELL &COORD - SCALED -Ba .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -Pt .33333333 .66666667 .50000000 2.26750000 1.30914174 2.44200000 -Sb .66666667 .33333333 .50000000 2.26750000 -1.30914174 2.44200000 + SCALED + Ba .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 + Pt .33333333 .66666667 .50000000 2.26750000 1.30914174 2.44200000 + Sb .66666667 .33333333 .50000000 2.26750000 -1.30914174 2.44200000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY <3>m - &END - &END + CHECK_SYMMETRY <3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_10_BaPtSb - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_10_Bi2Te3.inp b/tests/QS/regtest-sym-1/c_10_Bi2Te3.inp index 5c89aa31c7..2e7e713013 100644 --- a/tests/QS/regtest-sym-1/c_10_Bi2Te3.inp +++ b/tests/QS/regtest-sym-1/c_10_Bi2Te3.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_10_Bi2Te3 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,30 +17,26 @@ &END DFT &SUBSYS &CELL -#Bi_2 Te_3 & R(-3)m-D_{3d}^5 #166 & hR5 & C33 & Wyckoff, v II, pp. 29-31 - A 2.19175000 -1.26540750 10.16233330 - B 0.00000000 2.53081490 10.16233330 - C -2.19175000 -1.26540750 10.16233330 + #Bi_2 Te_3 & R(-3)m-D_{3d}^5 #166 & hR5 & C33 & Wyckoff, v II, pp. 29-31 + A 2.19175000 -1.26540750 10.16233330 + B 0.00000000 2.53081490 10.16233330 + C -2.19175000 -1.26540750 10.16233330 &END CELL &COORD - SCALED -Te 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 0.21200000 0.21200000 0.21200000 0.00000000 -0.00000002 6.46324398 -Te -0.21200000 -0.21200000 -0.21200000 0.00000000 0.00000002 -6.46324398 -Bi 0.40000000 0.40000000 0.40000000 0.00000000 -0.00000004 12.19479996 -Bi -0.40000000 -0.40000000 -0.40000000 0.00000000 0.00000004-12.19479996 + SCALED + Te 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Te 0.21200000 0.21200000 0.21200000 0.00000000 -0.00000002 6.46324398 + Te -0.21200000 -0.21200000 -0.21200000 0.00000000 0.00000002 -6.46324398 + Bi 0.40000000 0.40000000 0.40000000 0.00000000 -0.00000004 12.19479996 + Bi -0.40000000 -0.40000000 -0.40000000 0.00000000 0.00000004-12.19479996 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY <3>m - &END - &END + CHECK_SYMMETRY <3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_10_Bi2Te3 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_10_CaC6.inp b/tests/QS/regtest-sym-1/c_10_CaC6.inp index 3996b15f9c..13ff9e4f48 100644 --- a/tests/QS/regtest-sym-1/c_10_CaC6.inp +++ b/tests/QS/regtest-sym-1/c_10_CaC6.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_10_CaC6 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,32 +17,28 @@ &END DFT &SUBSYS &CELL -#CaC_6 & R(_3)-D_{3d}^5 #166 (ag) & hR7 & Emery et al. PRB 95, 087003 (2005) - A 2.16651926 -1.25084048 4.52443283 - B 0.00000000 2.50168096 4.52443283 - C -2.16651926 -1.25084048 4.52443283 + #CaC_6 & R(_3)-D_{3d}^5 #166 (ag) & hR7 & Emery et al. PRB 95, 087003 (2005) + A 2.16651926 -1.25084048 4.52443283 + B 0.00000000 2.50168096 4.52443283 + C -2.16651926 -1.25084048 4.52443283 &END CELL &COORD - SCALED -Ca 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 0.50000000 0.16666667 -0.16666667 1.44434618 0.00000001 2.26221642 -C -0.16666667 0.50000000 0.16666667 -0.72217310 1.25084048 2.26221642 -C 0.16666667 -0.16666667 0.50000000 -0.72217308 -1.25084049 2.26221642 -C 0.50000000 -0.16666667 0.16666667 0.72217308 -1.25084049 2.26221642 -C 0.16666667 0.50000000 -0.16666667 0.72217310 1.25084048 2.26221642 -C -0.16666667 0.16666667 0.50000000 -1.44434618 0.00000001 2.26221642 + SCALED + Ca 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + C 0.50000000 0.16666667 -0.16666667 1.44434618 0.00000001 2.26221642 + C -0.16666667 0.50000000 0.16666667 -0.72217310 1.25084048 2.26221642 + C 0.16666667 -0.16666667 0.50000000 -0.72217308 -1.25084049 2.26221642 + C 0.50000000 -0.16666667 0.16666667 0.72217308 -1.25084049 2.26221642 + C 0.16666667 0.50000000 -0.16666667 0.72217310 1.25084048 2.26221642 + C -0.16666667 0.16666667 0.50000000 -1.44434618 0.00000001 2.26221642 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY <3>m - &END - &END + CHECK_SYMMETRY <3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_10_CaC6 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_10_Fe7W6.inp b/tests/QS/regtest-sym-1/c_10_Fe7W6.inp index ecea11af3b..899ea54fed 100644 --- a/tests/QS/regtest-sym-1/c_10_Fe7W6.inp +++ b/tests/QS/regtest-sym-1/c_10_Fe7W6.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_10_Fe7W6 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,38 +17,34 @@ &END DFT &SUBSYS &CELL -#Fe_7 W_6 & R(-3)m-D^5_{3d} #166 (ac^3h) & hR13 & D8_5 & mu phase - A 2.37850000 -1.37322762 8.61333333 - B 0.00000000 2.74645523 8.61333333 - C -2.37850000 -1.37322762 8.61333333 + #Fe_7 W_6 & R(-3)m-D^5_{3d} #166 (ac^3h) & hR13 & D8_5 & mu phase + A 2.37850000 -1.37322762 8.61333333 + B 0.00000000 2.74645523 8.61333333 + C -2.37850000 -1.37322762 8.61333333 &END CELL &COORD - SCALED -Fe 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -W 0.16700000 0.16700000 0.16700000 0.00000000 0.00000000 4.31528000 -W -0.16700000 -0.16700000 -0.16700000 0.00000000 0.00000000 -4.31528000 -W 0.34600000 0.34600000 0.34600000 0.00000000 0.00000000 8.94064000 -W -0.34600000 -0.34600000 -0.34600000 0.00000000 0.00000000 -8.94064000 -W 0.44800000 0.44800000 0.44800000 0.00000000 0.00000000 11.57632000 -W -0.44800000 -0.44800000 -0.44800000 0.00000000 0.00000000-11.57632000 -Fe 0.09000000 0.59100000 0.09000000 0.00000000 1.37597407 6.64088000 -Fe 0.09000000 0.09000000 0.59100000 -1.19162850 -0.68798704 6.64088000 -Fe 0.59100000 0.09000000 0.09000000 1.19162850 -0.68798704 6.64088000 -Fe -0.09000000 -0.59100000 -0.09000000 0.00000000 -1.37597407 -6.64088000 -Fe -0.59100000 -0.09000000 -0.09000000 -1.19162850 0.68798704 -6.64088000 -Fe -0.09000000 -0.09000000 -0.59100000 1.19162850 0.68798704 -6.64088000 + SCALED + Fe 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + W 0.16700000 0.16700000 0.16700000 0.00000000 0.00000000 4.31528000 + W -0.16700000 -0.16700000 -0.16700000 0.00000000 0.00000000 -4.31528000 + W 0.34600000 0.34600000 0.34600000 0.00000000 0.00000000 8.94064000 + W -0.34600000 -0.34600000 -0.34600000 0.00000000 0.00000000 -8.94064000 + W 0.44800000 0.44800000 0.44800000 0.00000000 0.00000000 11.57632000 + W -0.44800000 -0.44800000 -0.44800000 0.00000000 0.00000000-11.57632000 + Fe 0.09000000 0.59100000 0.09000000 0.00000000 1.37597407 6.64088000 + Fe 0.09000000 0.09000000 0.59100000 -1.19162850 -0.68798704 6.64088000 + Fe 0.59100000 0.09000000 0.09000000 1.19162850 -0.68798704 6.64088000 + Fe -0.09000000 -0.59100000 -0.09000000 0.00000000 -1.37597407 -6.64088000 + Fe -0.59100000 -0.09000000 -0.09000000 -1.19162850 0.68798704 -6.64088000 + Fe -0.09000000 -0.09000000 -0.59100000 1.19162850 0.68798704 -6.64088000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY <3>m - &END - &END + CHECK_SYMMETRY <3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_10_Fe7W6 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_10_H3Ho.inp b/tests/QS/regtest-sym-1/c_10_H3Ho.inp index bc962f9638..a25c73d25d 100644 --- a/tests/QS/regtest-sym-1/c_10_H3Ho.inp +++ b/tests/QS/regtest-sym-1/c_10_H3Ho.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_10_H3Ho + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,50 +17,46 @@ &END DFT &SUBSYS &CELL -#H_3 Ho & P(-3)c1-D_{3d}^4 #165 (adfg) & hP24 & Pearsons Handbook III 3829; Allo - A 3.15400000 -5.46288825 0.00000000 - B 3.15400000 5.46288825 0.00000000 - C 0.00000000 0.00000000 6.56000000 + #H_3 Ho & P(-3)c1-D_{3d}^4 #165 (adfg) & hP24 & Pearsons Handbook III 3829; Allo + A 3.15400000 -5.46288825 0.00000000 + B 3.15400000 5.46288825 0.00000000 + C 0.00000000 0.00000000 6.56000000 &END CELL &COORD - SCALED -#replave Ho by Fe -H 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 1.64000000 -H 0.00000000 0.00000000 0.75000000 0.00000000 0.00000000 4.92000000 -H 0.33333333 0.66666667 0.16700000 3.15400000 1.82096275 1.09552000 -H 0.66666667 0.33333333 0.33300000 3.15400000 -1.82096275 2.18448000 -H -0.33333333 -0.66666667 -0.16700000 -3.15400000 -1.82096275 -1.09552000 -H -0.66666667 -0.33333333 -0.33300000 -3.15400000 1.82096275 -2.18448000 -Fe 0.66600000 0.00000000 0.25000000 2.10056400 -3.63828357 1.64000000 -Fe 0.00000000 0.66600000 0.25000000 2.10056400 3.63828357 1.64000000 -Fe -0.66600000 -0.66600000 0.25000000 -4.20112800 0.00000000 1.64000000 -Fe -0.66600000 0.00000000 0.75000000 -2.10056400 3.63828357 4.92000000 -Fe 0.00000000 -0.66600000 0.75000000 -2.10056400 -3.63828357 4.92000000 -Fe 0.66600000 0.66600000 0.75000000 4.20112800 0.00000000 4.92000000 -H 0.35600000 0.02800000 0.09600000 1.21113600 -1.79182735 0.62976000 -H -0.02800000 0.32800000 0.09600000 0.94620000 1.94478822 0.62976000 -H -0.32800000 -0.35600000 0.09600000 -2.15733600 -0.15296087 0.62976000 -H 0.02800000 0.35600000 0.40400000 1.21113600 1.79182735 2.65024000 -H 0.32800000 -0.02800000 0.40400000 0.94620000 -1.94478822 2.65024000 -H -0.35600000 -0.32800000 0.40400000 -2.15733600 0.15296087 2.65024000 -H -0.35600000 -0.02800000 -0.09600000 -1.21113600 1.79182735 -0.62976000 -H 0.02800000 -0.32800000 -0.09600000 -0.94620000 -1.94478822 -0.62976000 -H 0.32800000 0.35600000 -0.09600000 2.15733600 0.15296087 -0.62976000 -H -0.02800000 -0.35600000 -0.40400000 -1.21113600 -1.79182735 -2.65024000 -H -0.32800000 0.02800000 -0.40400000 -0.94620000 1.94478822 -2.65024000 -H 0.35600000 0.32800000 -0.40400000 2.15733600 -0.15296087 -2.65024000 + SCALED + #replave Ho by Fe + H 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 1.64000000 + H 0.00000000 0.00000000 0.75000000 0.00000000 0.00000000 4.92000000 + H 0.33333333 0.66666667 0.16700000 3.15400000 1.82096275 1.09552000 + H 0.66666667 0.33333333 0.33300000 3.15400000 -1.82096275 2.18448000 + H -0.33333333 -0.66666667 -0.16700000 -3.15400000 -1.82096275 -1.09552000 + H -0.66666667 -0.33333333 -0.33300000 -3.15400000 1.82096275 -2.18448000 + Fe 0.66600000 0.00000000 0.25000000 2.10056400 -3.63828357 1.64000000 + Fe 0.00000000 0.66600000 0.25000000 2.10056400 3.63828357 1.64000000 + Fe -0.66600000 -0.66600000 0.25000000 -4.20112800 0.00000000 1.64000000 + Fe -0.66600000 0.00000000 0.75000000 -2.10056400 3.63828357 4.92000000 + Fe 0.00000000 -0.66600000 0.75000000 -2.10056400 -3.63828357 4.92000000 + Fe 0.66600000 0.66600000 0.75000000 4.20112800 0.00000000 4.92000000 + H 0.35600000 0.02800000 0.09600000 1.21113600 -1.79182735 0.62976000 + H -0.02800000 0.32800000 0.09600000 0.94620000 1.94478822 0.62976000 + H -0.32800000 -0.35600000 0.09600000 -2.15733600 -0.15296087 0.62976000 + H 0.02800000 0.35600000 0.40400000 1.21113600 1.79182735 2.65024000 + H 0.32800000 -0.02800000 0.40400000 0.94620000 -1.94478822 2.65024000 + H -0.35600000 -0.32800000 0.40400000 -2.15733600 0.15296087 2.65024000 + H -0.35600000 -0.02800000 -0.09600000 -1.21113600 1.79182735 -0.62976000 + H 0.02800000 -0.32800000 -0.09600000 -0.94620000 -1.94478822 -0.62976000 + H 0.32800000 0.35600000 -0.09600000 2.15733600 0.15296087 -0.62976000 + H -0.02800000 -0.35600000 -0.40400000 -1.21113600 -1.79182735 -2.65024000 + H -0.32800000 0.02800000 -0.40400000 -0.94620000 1.94478822 -2.65024000 + H 0.35600000 0.32800000 -0.40400000 2.15733600 -0.15296087 -2.65024000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY <3>m - &END - &END + CHECK_SYMMETRY <3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_10_H3Ho - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_10_LiNbO3.inp b/tests/QS/regtest-sym-1/c_10_LiNbO3.inp index 473c9a9a89..6bc1930de9 100644 --- a/tests/QS/regtest-sym-1/c_10_LiNbO3.inp +++ b/tests/QS/regtest-sym-1/c_10_LiNbO3.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_10_LiNbO3 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,35 +17,31 @@ &END DFT &SUBSYS &CELL -#Para-electric LiNbO3 & R(-3)c (#167, D^6_{3d}) & hR10 & Acta Cryst. B50, 405 (1994) - A 2.64490000 -1.52703373 4.61616667 - B 0.00000000 3.05406745 4.61616667 - C -2.64490000 -1.52703373 4.61616667 + #Para-electric LiNbO3 & R(-3)c (#167, D^6_{3d}) & hR10 & Acta Cryst. B50, 405 (1994) + A 2.64490000 -1.52703373 4.61616667 + B 0.00000000 3.05406745 4.61616667 + C -2.64490000 -1.52703373 4.61616667 &END CELL &COORD - SCALED -Li 0.25000000 0.25000000 0.25000000 0.00000000 0.00000000 3.46212500 -Li 0.75000000 0.75000000 0.75000000 0.00000000 0.00000000 10.38637500 -Nb 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 0.50000000 0.50000000 0.50000000 0.00000000 0.00000000 6.92425000 -O -0.35646667 -0.14353333 0.25000000 -1.60404369 -0.27578229 -1.15404167 -O 0.25000000 -0.35646667 -0.14353333 1.04085631 -1.25125144 -1.15404167 -O 0.85646667 0.25000000 -0.35646667 3.20808737 0.00000000 3.46212500 -O 0.35646667 0.14353333 0.75000000 -1.04085631 -1.25125144 5.77020833 -O 0.75000000 0.35646667 0.14353333 1.60404369 -0.27578229 5.77020833 -O 0.14353333 0.75000000 0.35646667 -0.56318737 1.52703373 5.77020833 + SCALED + Li 0.25000000 0.25000000 0.25000000 0.00000000 0.00000000 3.46212500 + Li 0.75000000 0.75000000 0.75000000 0.00000000 0.00000000 10.38637500 + Nb 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Nb 0.50000000 0.50000000 0.50000000 0.00000000 0.00000000 6.92425000 + O -0.35646667 -0.14353333 0.25000000 -1.60404369 -0.27578229 -1.15404167 + O 0.25000000 -0.35646667 -0.14353333 1.04085631 -1.25125144 -1.15404167 + O 0.85646667 0.25000000 -0.35646667 3.20808737 0.00000000 3.46212500 + O 0.35646667 0.14353333 0.75000000 -1.04085631 -1.25125144 5.77020833 + O 0.75000000 0.35646667 0.14353333 1.60404369 -0.27578229 5.77020833 + O 0.14353333 0.75000000 0.35646667 -0.56318737 1.52703373 5.77020833 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY <3>m - &END - &END + CHECK_SYMMETRY <3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_10_LiNbO3 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_10_Mo2B5.inp b/tests/QS/regtest-sym-1/c_10_Mo2B5.inp index a66e2d7c9d..fbf3d67fa2 100644 --- a/tests/QS/regtest-sym-1/c_10_Mo2B5.inp +++ b/tests/QS/regtest-sym-1/c_10_Mo2B5.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT c_10_Mo2B5 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -5,7 +10,7 @@ &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -13,32 +18,28 @@ &END DFT &SUBSYS &CELL -#Mo_2 B_5 & R(-3)m-D_{3d}^5 #166 & hR7 & D8_i & Wyckoff, Crystal Structures, Vol II, pp. 189-90 - A 1.50550000 -0.86920083 6.97666667 - B 0.00000000 1.73840166 6.97666667 - C -1.50550000 -0.86920083 6.97666667 + #Mo_2 B_5 & R(-3)m-D_{3d}^5 #166 & hR7 & D8_i & Wyckoff, Crystal Structures, Vol II, pp. 189-90 + A 1.50550000 -0.86920083 6.97666667 + B 0.00000000 1.73840166 6.97666667 + C -1.50550000 -0.86920083 6.97666667 &END CELL &COORD - SCALED -B 0.50000000 0.50000000 0.50000000 0.00000000 0.00000000 10.46500000 -B 0.33300000 0.33300000 0.33300000 0.00000000 0.00000000 6.96969000 -B -0.33300000 -0.33300000 -0.33300000 0.00000000 0.00000000 -6.96969000 -B 0.18600000 0.18600000 0.18600000 0.00000000 0.00000000 3.89298000 -B -0.18600000 -0.18600000 -0.18600000 0.00000000 0.00000000 -3.89298000 -Mo 0.07500000 0.07500000 0.07500000 0.00000000 0.00000000 1.56975000 -Mo -0.07500000 -0.07500000 -0.07500000 0.00000000 0.00000000 -1.56975000 + SCALED + B 0.50000000 0.50000000 0.50000000 0.00000000 0.00000000 10.46500000 + B 0.33300000 0.33300000 0.33300000 0.00000000 0.00000000 6.96969000 + B -0.33300000 -0.33300000 -0.33300000 0.00000000 0.00000000 -6.96969000 + B 0.18600000 0.18600000 0.18600000 0.00000000 0.00000000 3.89298000 + B -0.18600000 -0.18600000 -0.18600000 0.00000000 0.00000000 -3.89298000 + Mo 0.07500000 0.07500000 0.07500000 0.00000000 0.00000000 1.56975000 + Mo -0.07500000 -0.07500000 -0.07500000 0.00000000 0.00000000 -1.56975000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY <3>m - &END - &END + CHECK_SYMMETRY <3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_10_Mo2B5 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_10_WC.inp b/tests/QS/regtest-sym-1/c_10_WC.inp index 1f940562a9..1e2550775f 100644 --- a/tests/QS/regtest-sym-1/c_10_WC.inp +++ b/tests/QS/regtest-sym-1/c_10_WC.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_10_WC + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,27 +17,23 @@ &END DFT &SUBSYS &CELL -#WC & P-6m2 & #187 & hP2 & B_h - A 1.45300000 -2.51666982 .00000000 - B 1.45300000 2.51666982 .00000000 - C .00000000 .00000000 2.83700000 + #WC & P-6m2 & #187 & hP2 & B_h + A 1.45300000 -2.51666982 .00000000 + B 1.45300000 2.51666982 .00000000 + C .00000000 .00000000 2.83700000 &END CELL &COORD - SCALED -W .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -C .66666666 .33333333 .50000000 1.45300000 -.83888994 1.41850000 + SCALED + W .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 + C .66666666 .33333333 .50000000 1.45300000 -.83888994 1.41850000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY <3>m - &END - &END + CHECK_SYMMETRY <3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_10_WC - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_10_aB.inp b/tests/QS/regtest-sym-1/c_10_aB.inp index 77a0fa6f93..bc0116f90c 100644 --- a/tests/QS/regtest-sym-1/c_10_aB.inp +++ b/tests/QS/regtest-sym-1/c_10_aB.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_10_aB + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,37 +17,33 @@ &END DFT &SUBSYS &CELL -#alpha-Boron & R(-3)m D^5_{3d} #166 & hR12 - A 2.45500000 -1.41739000 4.19000000 - B .00000000 2.83479000 4.19000000 - C -2.45500000 -1.41739000 4.19000000 + #alpha-Boron & R(-3)m D^5_{3d} #166 & hR12 + A 2.45500000 -1.41739000 4.19000000 + B .00000000 2.83479000 4.19000000 + C -2.45500000 -1.41739000 4.19000000 &END CELL &COORD - SCALED -B .01000011 -.35100021 .01000011 .00000000 -1.02336000 -1.38689000 -B .01000077 .01000050 -.35100127 .88626000 .51168000 -1.38689000 -B -.35100127 .01000050 .01000077 -.88626000 .51168000 -1.38689000 -B -.01000011 .35100021 -.01000011 -.00000000 1.02336000 1.38689000 -B -.01000077 -.01000050 .35100127 -.88626000 -.51168000 1.38689000 -B .35100127 -.01000050 -.01000077 .88626000 -.51168000 1.38689000 -B .23000041 -.37100083 .23000041 .00000000 -1.70371000 .37291000 -B .23000145 .22999913 -.37100058 1.47546000 .85185000 .37291000 -B -.37100058 .22999913 .23000145 -1.47546000 .85185000 .37291000 -B -.23000041 .37100083 -.23000041 -.00000000 1.70371000 -.37291000 -B -.23000145 -.22999913 .37100058 -1.47546000 -.85185000 -.37291000 -B .37100058 -.22999913 -.23000145 1.47546000 -.85185000 -.37291000 + SCALED + B .01000011 -.35100021 .01000011 .00000000 -1.02336000 -1.38689000 + B .01000077 .01000050 -.35100127 .88626000 .51168000 -1.38689000 + B -.35100127 .01000050 .01000077 -.88626000 .51168000 -1.38689000 + B -.01000011 .35100021 -.01000011 -.00000000 1.02336000 1.38689000 + B -.01000077 -.01000050 .35100127 -.88626000 -.51168000 1.38689000 + B .35100127 -.01000050 -.01000077 .88626000 -.51168000 1.38689000 + B .23000041 -.37100083 .23000041 .00000000 -1.70371000 .37291000 + B .23000145 .22999913 -.37100058 1.47546000 .85185000 .37291000 + B -.37100058 .22999913 .23000145 -1.47546000 .85185000 .37291000 + B -.23000041 .37100083 -.23000041 -.00000000 1.70371000 -.37291000 + B -.23000145 -.22999913 .37100058 -1.47546000 -.85185000 -.37291000 + B .37100058 -.22999913 -.23000145 1.47546000 -.85185000 -.37291000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY <3>m - &END - &END + CHECK_SYMMETRY <3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_10_aB - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_10_aSm.inp b/tests/QS/regtest-sym-1/c_10_aSm.inp index 1071427727..c936fa8efa 100644 --- a/tests/QS/regtest-sym-1/c_10_aSm.inp +++ b/tests/QS/regtest-sym-1/c_10_aSm.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_10_aSm + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,29 +17,25 @@ &END DFT &SUBSYS &CELL -#alpha-Sm & R(-3)m (#166, D^5_{3d}) & hR3 & C19 - A .00000000 2.09462678 8.73133333 - B -1.81400000 -1.04731339 8.73133333 - C 1.81400000 -1.04731339 8.73133333 + #alpha-Sm & R(-3)m (#166, D^5_{3d}) & hR3 & C19 + A .00000000 2.09462678 8.73133333 + B -1.81400000 -1.04731339 8.73133333 + C 1.81400000 -1.04731339 8.73133333 &END CELL &COORD - SCALED -#replace Sm by S -S .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -S .22222222 .22222222 .22222222 .00000000 .00000000 5.82088889 -S -.22222222 -.22222222 -.22222222 .00000000 .00000000 -5.82088889 + SCALED + #replace Sm by S + S .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 + S .22222222 .22222222 .22222222 .00000000 .00000000 5.82088889 + S -.22222222 -.22222222 -.22222222 .00000000 .00000000 -5.82088889 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY <3>m - &END - &END + CHECK_SYMMETRY <3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_10_aSm - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_10_bB.inp b/tests/QS/regtest-sym-1/c_10_bB.inp index a7d58eaa80..ba359ac1af 100644 --- a/tests/QS/regtest-sym-1/c_10_bB.inp +++ b/tests/QS/regtest-sym-1/c_10_bB.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT c_10_bB + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -5,7 +10,7 @@ &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -13,130 +18,126 @@ &END DFT &SUBSYS &CELL -#B_105 & R(-3)m-D_{3d}^5 (#166) & hR105 & Donohue, pp. 61-78 (Hoard et al.) - A 5.47204349 -3.15928578 7.93704469 - B 0.00000000 6.31857156 7.93704469 - C -5.47204349 -3.15928578 7.93704469 + #B_105 & R(-3)m-D_{3d}^5 (#166) & hR105 & Donohue, pp. 61-78 (Hoard et al.) + A 5.47204349 -3.15928578 7.93704469 + B 0.00000000 6.31857156 7.93704469 + C -5.47204349 -3.15928578 7.93704469 &END CELL &COORD - SCALED -B 0.34980000 0.17580000 0.00480000 1.88785500 -0.00947786 4.20980850 -B 0.00480000 0.34980000 0.17580000 -0.93571944 1.63966932 4.20980850 -B 0.17580000 0.00480000 0.34980000 -0.95213557 -1.63019146 4.20980850 -B 0.17580000 0.34980000 0.00480000 0.93571944 1.63966932 4.20980850 -B 0.34980000 0.00480000 0.17580000 0.95213557 -1.63019146 4.20980850 -B 0.00480000 0.17580000 0.34980000 -1.88785500 -0.00947786 4.20980850 -B -0.34980000 -0.17580000 -0.00480000 -1.88785500 0.00947786 -4.20980850 -B -0.00480000 -0.34980000 -0.17580000 0.93571944 -1.63966932 -4.20980850 -B -0.17580000 -0.00480000 -0.34980000 0.95213557 1.63019146 -4.20980850 -B -0.17580000 -0.34980000 -0.00480000 -0.93571944 -1.63966932 -4.20980850 -B -0.34980000 -0.00480000 -0.17580000 -0.95213557 1.63019146 -4.20980850 -B -0.00480000 -0.17580000 -0.34980000 1.88785500 0.00947786 -4.20980850 -B 0.44800000 0.10680000 -0.16750000 3.36804277 -0.21135622 3.07401741 -B -0.16750000 0.44800000 0.10680000 -1.50098153 3.02248871 3.07401741 -B 0.10680000 -0.16750000 0.44800000 -1.86706124 -2.81113249 3.07401741 -B 0.10680000 0.44800000 -0.16750000 1.50098153 3.02248871 3.07401741 -B 0.44800000 -0.16750000 0.10680000 1.86706124 -2.81113249 3.07401741 -B -0.16750000 0.10680000 0.44800000 -3.36804277 -0.21135622 3.07401741 -B -0.44800000 -0.10680000 0.16750000 -3.36804277 0.21135622 -3.07401741 -B 0.16750000 -0.44800000 -0.10680000 1.50098153 -3.02248871 -3.07401741 -B -0.10680000 0.16750000 -0.44800000 1.86706124 2.81113249 -3.07401741 -B -0.10680000 -0.44800000 0.16750000 -1.50098153 -3.02248871 -3.07401741 -B -0.44800000 0.16750000 -0.10680000 -1.86706124 2.81113249 -3.07401741 -B 0.16750000 -0.10680000 -0.44800000 3.36804277 0.21135622 -3.07401741 -B 0.68060000 0.37640000 0.20270000 2.61508958 -0.41228679 9.99829520 -B 0.20270000 0.68060000 0.37640000 -0.95049395 2.47087741 9.99829520 -B 0.37640000 0.20270000 0.68060000 -1.66459563 -2.05859062 9.99829520 -B 0.37640000 0.68060000 0.20270000 0.95049395 2.47087741 9.99829520 -B 0.68060000 0.20270000 0.37640000 1.66459563 -2.05859062 9.99829520 -B 0.20270000 0.37640000 0.68060000 -2.61508958 -0.41228679 9.99829520 -B -0.68060000 -0.37640000 -0.20270000 -2.61508958 0.41228679 -9.99829520 -B -0.20270000 -0.68060000 -0.37640000 0.95049395 -2.47087741 -9.99829520 -B -0.37640000 -0.20270000 -0.68060000 1.66459563 2.05859062 -9.99829520 -B -0.37640000 -0.68060000 -0.20270000 -0.95049395 -2.47087741 -9.99829520 -B -0.68060000 -0.20270000 -0.37640000 -1.66459563 2.05859062 -9.99829520 -B -0.20270000 -0.37640000 -0.68060000 2.61508958 0.41228679 -9.99829520 -B 0.58240000 0.36280000 0.09670000 2.65777152 0.14690679 8.26960686 -B 0.09670000 0.58240000 0.36280000 -1.45611077 2.22824426 8.26960686 -B 0.36280000 0.09670000 0.58240000 -1.20166075 -2.37515105 8.26960686 -B 0.36280000 0.58240000 0.09670000 1.45611077 2.22824426 8.26960686 -B 0.58240000 0.09670000 0.36280000 1.20166075 -2.37515105 8.26960686 -B 0.09670000 0.36280000 0.58240000 -2.65777152 0.14690679 8.26960686 -B -0.58240000 -0.36280000 -0.09670000 -2.65777152 -0.14690679 -8.26960686 -B -0.09670000 -0.58240000 -0.36280000 1.45611077 -2.22824426 -8.26960686 -B -0.36280000 -0.09670000 -0.58240000 1.20166075 2.37515105 -8.26960686 -B -0.36280000 -0.58240000 -0.09670000 -1.45611077 -2.22824426 -8.26960686 -B -0.58240000 -0.09670000 -0.36280000 -1.20166075 2.37515105 -8.26960686 -B -0.09670000 -0.36280000 -0.58240000 2.65777152 -0.14690679 -8.26960686 -B -0.00110000 -0.16580000 -0.00110000 0.00000000 -1.04066874 -1.33342351 -B -0.00110000 -0.00110000 -0.16580000 0.90124556 0.52033437 -1.33342351 -B -0.16580000 -0.00110000 -0.00110000 -0.90124556 0.52033437 -1.33342351 -B 0.00110000 0.16580000 0.00110000 0.00000000 1.04066874 1.33342351 -B 0.00110000 0.00110000 0.16580000 -0.90124556 -0.52033437 1.33342351 -B 0.16580000 0.00110000 0.00110000 0.90124556 -0.52033437 1.33342351 -B 0.09970000 -0.16040000 0.09970000 0.00000000 -1.64346046 0.30954474 -B 0.09970000 0.09970000 -0.16040000 1.42327851 0.82173023 0.30954474 -B -0.16040000 0.09970000 0.09970000 -1.42327851 0.82173023 0.30954474 -B -0.09970000 0.16040000 -0.09970000 0.00000000 1.64346046 -0.30954474 -B -0.09970000 -0.09970000 0.16040000 -1.42327851 -0.82173023 -0.30954474 -B 0.16040000 -0.09970000 -0.09970000 1.42327851 -0.82173023 -0.30954474 -B -0.00490000 -0.33220000 -0.00490000 0.00000000 -2.06806847 -2.71446928 -B -0.00490000 -0.00490000 -0.33220000 1.79099983 1.03403424 -2.71446928 -B -0.33220000 -0.00490000 -0.00490000 -1.79099983 1.03403424 -2.71446928 -B 0.00490000 0.33220000 0.00490000 0.00000000 2.06806847 2.71446928 -B 0.00490000 0.00490000 0.33220000 -1.79099983 -1.03403424 2.71446928 -B 0.33220000 0.00490000 0.00490000 1.79099983 -1.03403424 2.71446928 -B -0.06350000 -0.57440000 -0.06350000 0.00000000 -3.22815821 -5.56704315 -B -0.06350000 -0.06350000 -0.57440000 2.79566702 1.61407911 -5.56704315 -B -0.57440000 -0.06350000 -0.06350000 -2.79566702 1.61407911 -5.56704315 -B 0.06350000 0.57440000 0.06350000 0.00000000 3.22815821 5.56704315 -B 0.06350000 0.06350000 0.57440000 -2.79566702 -1.61407911 5.56704315 -B 0.57440000 0.06350000 0.06350000 2.79566702 -1.61407911 5.56704315 -B -0.10530000 -0.49080000 -0.10530000 0.00000000 -2.43580934 -5.56704315 -B -0.10530000 -0.10530000 -0.49080000 2.10947276 1.21790467 -5.56704315 -B -0.49080000 -0.10530000 -0.10530000 -2.10947276 1.21790467 -5.56704315 -B 0.10530000 0.49080000 0.10530000 0.00000000 2.43580934 5.56704315 -B 0.10530000 0.10530000 0.49080000 -2.10947276 -1.21790467 5.56704315 -B 0.49080000 0.10530000 0.10530000 2.10947276 -1.21790467 5.56704315 -B -0.19980000 -0.50640000 -0.19980000 0.00000000 -1.93727404 -7.19096249 -B -0.19980000 -0.19980000 -0.50640000 1.67772853 0.96863702 -7.19096249 -B -0.50640000 -0.19980000 -0.19980000 -1.67772853 0.96863702 -7.19096249 -B 0.19980000 0.50640000 0.19980000 0.00000000 1.93727404 7.19096249 -B 0.19980000 0.19980000 0.50640000 -1.67772853 -0.96863702 7.19096249 -B 0.50640000 0.19980000 0.19980000 1.67772853 -0.96863702 7.19096249 -B 0.38290000 0.21430000 0.38290000 0.00000000 -1.06531117 7.77909750 -B 0.38290000 0.38290000 0.21430000 0.92258653 0.53265558 7.77909750 -B 0.21430000 0.38290000 0.38290000 -0.92258653 0.53265558 7.77909750 -B -0.38290000 -0.21430000 -0.38290000 0.00000000 1.06531117 -7.77909750 -B -0.38290000 -0.38290000 -0.21430000 -0.92258653 -0.53265558 -7.77909750 -B -0.21430000 -0.38290000 -0.38290000 0.92258653 -0.53265558 -7.77909750 -B 0.48840000 0.22020000 0.48840000 0.00000000 -1.69464089 9.50064249 -B 0.48840000 0.48840000 0.22020000 1.46760206 0.84732045 9.50064249 -B 0.22020000 0.48840000 0.48840000 -1.46760206 0.84732045 9.50064249 -B -0.48840000 -0.22020000 -0.48840000 0.00000000 1.69464089 -9.50064249 -B -0.48840000 -0.48840000 -0.22020000 -1.46760206 -0.84732045 -9.50064249 -B -0.22020000 -0.48840000 -0.48840000 1.46760206 -0.84732045 -9.50064249 -B -0.38860000 -0.56080000 -0.38860000 0.00000000 -1.08805802-10.61976579 -B -0.38860000 -0.38860000 -0.56080000 0.94228589 0.54402901-10.61976579 -B -0.56080000 -0.38860000 -0.38860000 -0.94228589 0.54402901-10.61976579 -B 0.38860000 0.56080000 0.38860000 0.00000000 1.08805802 10.61976579 -B 0.38860000 0.38860000 0.56080000 -0.94228589 -0.54402901 10.61976579 -B 0.56080000 0.38860000 0.38860000 0.94228589 -0.54402901 10.61976579 -B 0.27000000 0.27000000 0.27000000 0.00000000 0.00000000 6.42900620 -B -0.27000000 -0.27000000 -0.27000000 0.00000000 0.00000000 -6.42900620 -B 0.50000000 0.50000000 0.50000000 0.00000000 0.00000000 11.90556703 + SCALED + B 0.34980000 0.17580000 0.00480000 1.88785500 -0.00947786 4.20980850 + B 0.00480000 0.34980000 0.17580000 -0.93571944 1.63966932 4.20980850 + B 0.17580000 0.00480000 0.34980000 -0.95213557 -1.63019146 4.20980850 + B 0.17580000 0.34980000 0.00480000 0.93571944 1.63966932 4.20980850 + B 0.34980000 0.00480000 0.17580000 0.95213557 -1.63019146 4.20980850 + B 0.00480000 0.17580000 0.34980000 -1.88785500 -0.00947786 4.20980850 + B -0.34980000 -0.17580000 -0.00480000 -1.88785500 0.00947786 -4.20980850 + B -0.00480000 -0.34980000 -0.17580000 0.93571944 -1.63966932 -4.20980850 + B -0.17580000 -0.00480000 -0.34980000 0.95213557 1.63019146 -4.20980850 + B -0.17580000 -0.34980000 -0.00480000 -0.93571944 -1.63966932 -4.20980850 + B -0.34980000 -0.00480000 -0.17580000 -0.95213557 1.63019146 -4.20980850 + B -0.00480000 -0.17580000 -0.34980000 1.88785500 0.00947786 -4.20980850 + B 0.44800000 0.10680000 -0.16750000 3.36804277 -0.21135622 3.07401741 + B -0.16750000 0.44800000 0.10680000 -1.50098153 3.02248871 3.07401741 + B 0.10680000 -0.16750000 0.44800000 -1.86706124 -2.81113249 3.07401741 + B 0.10680000 0.44800000 -0.16750000 1.50098153 3.02248871 3.07401741 + B 0.44800000 -0.16750000 0.10680000 1.86706124 -2.81113249 3.07401741 + B -0.16750000 0.10680000 0.44800000 -3.36804277 -0.21135622 3.07401741 + B -0.44800000 -0.10680000 0.16750000 -3.36804277 0.21135622 -3.07401741 + B 0.16750000 -0.44800000 -0.10680000 1.50098153 -3.02248871 -3.07401741 + B -0.10680000 0.16750000 -0.44800000 1.86706124 2.81113249 -3.07401741 + B -0.10680000 -0.44800000 0.16750000 -1.50098153 -3.02248871 -3.07401741 + B -0.44800000 0.16750000 -0.10680000 -1.86706124 2.81113249 -3.07401741 + B 0.16750000 -0.10680000 -0.44800000 3.36804277 0.21135622 -3.07401741 + B 0.68060000 0.37640000 0.20270000 2.61508958 -0.41228679 9.99829520 + B 0.20270000 0.68060000 0.37640000 -0.95049395 2.47087741 9.99829520 + B 0.37640000 0.20270000 0.68060000 -1.66459563 -2.05859062 9.99829520 + B 0.37640000 0.68060000 0.20270000 0.95049395 2.47087741 9.99829520 + B 0.68060000 0.20270000 0.37640000 1.66459563 -2.05859062 9.99829520 + B 0.20270000 0.37640000 0.68060000 -2.61508958 -0.41228679 9.99829520 + B -0.68060000 -0.37640000 -0.20270000 -2.61508958 0.41228679 -9.99829520 + B -0.20270000 -0.68060000 -0.37640000 0.95049395 -2.47087741 -9.99829520 + B -0.37640000 -0.20270000 -0.68060000 1.66459563 2.05859062 -9.99829520 + B -0.37640000 -0.68060000 -0.20270000 -0.95049395 -2.47087741 -9.99829520 + B -0.68060000 -0.20270000 -0.37640000 -1.66459563 2.05859062 -9.99829520 + B -0.20270000 -0.37640000 -0.68060000 2.61508958 0.41228679 -9.99829520 + B 0.58240000 0.36280000 0.09670000 2.65777152 0.14690679 8.26960686 + B 0.09670000 0.58240000 0.36280000 -1.45611077 2.22824426 8.26960686 + B 0.36280000 0.09670000 0.58240000 -1.20166075 -2.37515105 8.26960686 + B 0.36280000 0.58240000 0.09670000 1.45611077 2.22824426 8.26960686 + B 0.58240000 0.09670000 0.36280000 1.20166075 -2.37515105 8.26960686 + B 0.09670000 0.36280000 0.58240000 -2.65777152 0.14690679 8.26960686 + B -0.58240000 -0.36280000 -0.09670000 -2.65777152 -0.14690679 -8.26960686 + B -0.09670000 -0.58240000 -0.36280000 1.45611077 -2.22824426 -8.26960686 + B -0.36280000 -0.09670000 -0.58240000 1.20166075 2.37515105 -8.26960686 + B -0.36280000 -0.58240000 -0.09670000 -1.45611077 -2.22824426 -8.26960686 + B -0.58240000 -0.09670000 -0.36280000 -1.20166075 2.37515105 -8.26960686 + B -0.09670000 -0.36280000 -0.58240000 2.65777152 -0.14690679 -8.26960686 + B -0.00110000 -0.16580000 -0.00110000 0.00000000 -1.04066874 -1.33342351 + B -0.00110000 -0.00110000 -0.16580000 0.90124556 0.52033437 -1.33342351 + B -0.16580000 -0.00110000 -0.00110000 -0.90124556 0.52033437 -1.33342351 + B 0.00110000 0.16580000 0.00110000 0.00000000 1.04066874 1.33342351 + B 0.00110000 0.00110000 0.16580000 -0.90124556 -0.52033437 1.33342351 + B 0.16580000 0.00110000 0.00110000 0.90124556 -0.52033437 1.33342351 + B 0.09970000 -0.16040000 0.09970000 0.00000000 -1.64346046 0.30954474 + B 0.09970000 0.09970000 -0.16040000 1.42327851 0.82173023 0.30954474 + B -0.16040000 0.09970000 0.09970000 -1.42327851 0.82173023 0.30954474 + B -0.09970000 0.16040000 -0.09970000 0.00000000 1.64346046 -0.30954474 + B -0.09970000 -0.09970000 0.16040000 -1.42327851 -0.82173023 -0.30954474 + B 0.16040000 -0.09970000 -0.09970000 1.42327851 -0.82173023 -0.30954474 + B -0.00490000 -0.33220000 -0.00490000 0.00000000 -2.06806847 -2.71446928 + B -0.00490000 -0.00490000 -0.33220000 1.79099983 1.03403424 -2.71446928 + B -0.33220000 -0.00490000 -0.00490000 -1.79099983 1.03403424 -2.71446928 + B 0.00490000 0.33220000 0.00490000 0.00000000 2.06806847 2.71446928 + B 0.00490000 0.00490000 0.33220000 -1.79099983 -1.03403424 2.71446928 + B 0.33220000 0.00490000 0.00490000 1.79099983 -1.03403424 2.71446928 + B -0.06350000 -0.57440000 -0.06350000 0.00000000 -3.22815821 -5.56704315 + B -0.06350000 -0.06350000 -0.57440000 2.79566702 1.61407911 -5.56704315 + B -0.57440000 -0.06350000 -0.06350000 -2.79566702 1.61407911 -5.56704315 + B 0.06350000 0.57440000 0.06350000 0.00000000 3.22815821 5.56704315 + B 0.06350000 0.06350000 0.57440000 -2.79566702 -1.61407911 5.56704315 + B 0.57440000 0.06350000 0.06350000 2.79566702 -1.61407911 5.56704315 + B -0.10530000 -0.49080000 -0.10530000 0.00000000 -2.43580934 -5.56704315 + B -0.10530000 -0.10530000 -0.49080000 2.10947276 1.21790467 -5.56704315 + B -0.49080000 -0.10530000 -0.10530000 -2.10947276 1.21790467 -5.56704315 + B 0.10530000 0.49080000 0.10530000 0.00000000 2.43580934 5.56704315 + B 0.10530000 0.10530000 0.49080000 -2.10947276 -1.21790467 5.56704315 + B 0.49080000 0.10530000 0.10530000 2.10947276 -1.21790467 5.56704315 + B -0.19980000 -0.50640000 -0.19980000 0.00000000 -1.93727404 -7.19096249 + B -0.19980000 -0.19980000 -0.50640000 1.67772853 0.96863702 -7.19096249 + B -0.50640000 -0.19980000 -0.19980000 -1.67772853 0.96863702 -7.19096249 + B 0.19980000 0.50640000 0.19980000 0.00000000 1.93727404 7.19096249 + B 0.19980000 0.19980000 0.50640000 -1.67772853 -0.96863702 7.19096249 + B 0.50640000 0.19980000 0.19980000 1.67772853 -0.96863702 7.19096249 + B 0.38290000 0.21430000 0.38290000 0.00000000 -1.06531117 7.77909750 + B 0.38290000 0.38290000 0.21430000 0.92258653 0.53265558 7.77909750 + B 0.21430000 0.38290000 0.38290000 -0.92258653 0.53265558 7.77909750 + B -0.38290000 -0.21430000 -0.38290000 0.00000000 1.06531117 -7.77909750 + B -0.38290000 -0.38290000 -0.21430000 -0.92258653 -0.53265558 -7.77909750 + B -0.21430000 -0.38290000 -0.38290000 0.92258653 -0.53265558 -7.77909750 + B 0.48840000 0.22020000 0.48840000 0.00000000 -1.69464089 9.50064249 + B 0.48840000 0.48840000 0.22020000 1.46760206 0.84732045 9.50064249 + B 0.22020000 0.48840000 0.48840000 -1.46760206 0.84732045 9.50064249 + B -0.48840000 -0.22020000 -0.48840000 0.00000000 1.69464089 -9.50064249 + B -0.48840000 -0.48840000 -0.22020000 -1.46760206 -0.84732045 -9.50064249 + B -0.22020000 -0.48840000 -0.48840000 1.46760206 -0.84732045 -9.50064249 + B -0.38860000 -0.56080000 -0.38860000 0.00000000 -1.08805802-10.61976579 + B -0.38860000 -0.38860000 -0.56080000 0.94228589 0.54402901-10.61976579 + B -0.56080000 -0.38860000 -0.38860000 -0.94228589 0.54402901-10.61976579 + B 0.38860000 0.56080000 0.38860000 0.00000000 1.08805802 10.61976579 + B 0.38860000 0.38860000 0.56080000 -0.94228589 -0.54402901 10.61976579 + B 0.56080000 0.38860000 0.38860000 0.94228589 -0.54402901 10.61976579 + B 0.27000000 0.27000000 0.27000000 0.00000000 0.00000000 6.42900620 + B -0.27000000 -0.27000000 -0.27000000 0.00000000 0.00000000 -6.42900620 + B 0.50000000 0.50000000 0.50000000 0.00000000 0.00000000 11.90556703 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY <3>m - &END - &END + CHECK_SYMMETRY <3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_10_bB - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_10_bO2.inp b/tests/QS/regtest-sym-1/c_10_bO2.inp index 5b16e6f4c7..fe0d50d8f7 100644 --- a/tests/QS/regtest-sym-1/c_10_bO2.inp +++ b/tests/QS/regtest-sym-1/c_10_bO2.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_10_bO2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,27 +17,23 @@ &END DFT &SUBSYS &CELL -#beta O_2 & R(-3)m-D_{3d}^5 #166 & hR2 & Meier and Helmholdt, PRB 29, 1387 (1984) - A 1.64450000 -0.94945252 3.76033333 - B 0.00000000 1.89890504 3.76033333 - C -1.64450000 -0.94945252 3.76033333 + #beta O_2 & R(-3)m-D_{3d}^5 #166 & hR2 & Meier and Helmholdt, PRB 29, 1387 (1984) + A 1.64450000 -0.94945252 3.76033333 + B 0.00000000 1.89890504 3.76033333 + C -1.64450000 -0.94945252 3.76033333 &END CELL &COORD - SCALED -O 0.05430000 0.05430000 0.05430000 0.00000000 0.00000000 0.61255830 -O -0.05430000 -0.05430000 -0.05430000 0.00000000 0.00000000 -0.61255830 + SCALED + O 0.05430000 0.05430000 0.05430000 0.00000000 0.00000000 0.61255830 + O -0.05430000 -0.05430000 -0.05430000 0.00000000 0.00000000 -0.61255830 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY <3>m - &END - &END + CHECK_SYMMETRY <3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_10_bO2 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_10_caswellsiverite.inp b/tests/QS/regtest-sym-1/c_10_caswellsiverite.inp index 37930b95dd..f4b5e9fe75 100644 --- a/tests/QS/regtest-sym-1/c_10_caswellsiverite.inp +++ b/tests/QS/regtest-sym-1/c_10_caswellsiverite.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT c_10_caswellsiverite + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -5,7 +10,7 @@ &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -13,29 +18,25 @@ &END DFT &SUBSYS &CELL -#CrNaS_2 & R(-3)m (D^5_{3d}, #166) & hR4 & F5_1 - A 1.75500000 -1.01324972 6.52333333 - B 0.00000000 2.02649944 6.52333333 - C -1.75500000 -1.01324972 6.52333333 + #CrNaS_2 & R(-3)m (D^5_{3d}, #166) & hR4 & F5_1 + A 1.75500000 -1.01324972 6.52333333 + B 0.00000000 2.02649944 6.52333333 + C -1.75500000 -1.01324972 6.52333333 &END CELL &COORD - SCALED -Cr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 0.50000000 0.50000000 0.50000000 0.00000000 0.00000000 9.78500000 -S 0.26400000 0.26400000 0.26400000 0.00000000 0.00000000 5.16648000 -S -0.26400000 -0.26400000 -0.26400000 0.00000000 0.00000000 -5.16648000 + SCALED + Cr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Na 0.50000000 0.50000000 0.50000000 0.00000000 0.00000000 9.78500000 + S 0.26400000 0.26400000 0.26400000 0.00000000 0.00000000 5.16648000 + S -0.26400000 -0.26400000 -0.26400000 0.00000000 0.00000000 -5.16648000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY <3>m - &END - &END + CHECK_SYMMETRY <3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_10_caswellsiverite - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_10_hgraphite.inp b/tests/QS/regtest-sym-1/c_10_hgraphite.inp index 148e7faf59..5ff9b6bd60 100644 --- a/tests/QS/regtest-sym-1/c_10_hgraphite.inp +++ b/tests/QS/regtest-sym-1/c_10_hgraphite.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_10_hgraphite + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,27 +17,23 @@ &END DFT &SUBSYS &CELL -#Graphite (rhombohedral) & R(-3)m & D_{3d}^5 & #166 & hR2 & Wyckoff Vol. I, p. 27 - A 1.22832727 -0.70917508 3.34686537 - B 0.00000000 1.41835016 3.34686537 - C -1.22832727 -0.70917508 3.34686537 + #Graphite (rhombohedral) & R(-3)m & D_{3d}^5 & #166 & hR2 & Wyckoff Vol. I, p. 27 + A 1.22832727 -0.70917508 3.34686537 + B 0.00000000 1.41835016 3.34686537 + C -1.22832727 -0.70917508 3.34686537 &END CELL &COORD - SCALED -C 0.16666667 0.16666667 0.16666667 0.00000000 0.00000000 1.67343269 -C -0.16666667 -0.16666667 -0.16666667 0.00000000 0.00000000 -1.67343269 + SCALED + C 0.16666667 0.16666667 0.16666667 0.00000000 0.00000000 1.67343269 + C -0.16666667 -0.16666667 -0.16666667 0.00000000 0.00000000 -1.67343269 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY <3>m - &END - &END + CHECK_SYMMETRY <3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_10_hgraphite - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_10_omega.inp b/tests/QS/regtest-sym-1/c_10_omega.inp index 56e7d1095d..88531a3cb3 100644 --- a/tests/QS/regtest-sym-1/c_10_omega.inp +++ b/tests/QS/regtest-sym-1/c_10_omega.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT c_10_omega + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -5,7 +10,7 @@ &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -13,28 +18,24 @@ &END DFT &SUBSYS &CELL -#NbZr_2 & P(-3)m1 (#164) & hP3 & trigonal omega - A 2.40000000 -4.15692194 .00000000 - B 2.40000000 4.15692194 .00000000 - C .00000000 .00000000 2.92800000 + #NbZr_2 & P(-3)m1 (#164) & hP3 & trigonal omega + A 2.40000000 -4.15692194 .00000000 + B 2.40000000 4.15692194 .00000000 + C .00000000 .00000000 2.92800000 &END CELL &COORD - SCALED -Nb .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -Zr .33333333 .66666667 .55000000 2.40000000 1.38564065 1.61040000 -Zr .66666667 .33333333 .45000000 2.40000000 -1.38564065 1.31760000 + SCALED + Nb .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 + Zr .33333333 .66666667 .55000000 2.40000000 1.38564065 1.61040000 + Zr .66666667 .33333333 .45000000 2.40000000 -1.38564065 1.31760000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY <3>m - &END - &END + CHECK_SYMMETRY <3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_10_omega - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_12_Al2CdS4.inp b/tests/QS/regtest-sym-1/c_12_Al2CdS4.inp index c23e7ae915..4bbce4bac3 100644 --- a/tests/QS/regtest-sym-1/c_12_Al2CdS4.inp +++ b/tests/QS/regtest-sym-1/c_12_Al2CdS4.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_12_Al2CdS4 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,32 +17,28 @@ &END DFT &SUBSYS &CELL -#Al_2 Cd S_4 & I(-4) #82 S^2_4 & E3 & tI14 - A 5.56400000 .00000000 .00000000 - B .00000000 5.56400000 .00000000 - C 2.78200000 2.78200000 5.16000000 + #Al_2 Cd S_4 & I(-4) #82 S^2_4 & E3 & tI14 + A 5.56400000 .00000000 .00000000 + B .00000000 5.56400000 .00000000 + C 2.78200000 2.78200000 5.16000000 &END CELL &COORD - SCALED -Cd .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -Al .50000000 .50000000 .00000000 2.78200000 2.78200000 -.00000000 -Al -.25000000 .25000000 .50000000 -.00000000 2.78200000 2.58000000 -S .13000000 .12000000 .26000000 1.44664000 1.39100000 1.34160000 -S -.39000000 -.38000000 .26000000 -1.44664000 -1.39100000 1.34160000 -S .38000000 -.13000000 -.26000000 1.39100000 -1.44664000 -1.34160000 -S -.12000000 .39000000 -.26000000 -1.39100000 1.44664000 -1.34160000 + SCALED + Cd .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 + Al .50000000 .50000000 .00000000 2.78200000 2.78200000 -.00000000 + Al -.25000000 .25000000 .50000000 -.00000000 2.78200000 2.58000000 + S .13000000 .12000000 .26000000 1.44664000 1.39100000 1.34160000 + S -.39000000 -.38000000 .26000000 -1.44664000 -1.39100000 1.34160000 + S .38000000 -.13000000 -.26000000 1.39100000 -1.44664000 -1.34160000 + S -.12000000 .39000000 -.26000000 -1.39100000 1.44664000 -1.34160000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY <4> - &END - &END + CHECK_SYMMETRY <4> + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_12_Al2CdS4 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_12_BPO4.inp b/tests/QS/regtest-sym-1/c_12_BPO4.inp index 711c17a5c5..d46acfa4d0 100644 --- a/tests/QS/regtest-sym-1/c_12_BPO4.inp +++ b/tests/QS/regtest-sym-1/c_12_BPO4.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_12_BPO4 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,31 +17,27 @@ &END DFT &SUBSYS &CELL -#BPO_4 & I(-4)-S_4^2 #82 & tI12 & H0_7 & Strukturbericht III, 92-3 - A 4.33200000 0.00000000 0.00000000 - B 0.00000000 4.33200000 0.00000000 - C 2.16600000 2.16600000 3.32000000 + #BPO_4 & I(-4)-S_4^2 #82 & tI12 & H0_7 & Strukturbericht III, 92-3 + A 4.33200000 0.00000000 0.00000000 + B 0.00000000 4.33200000 0.00000000 + C 2.16600000 2.16600000 3.32000000 &END CELL &COORD - SCALED -P 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -B -0.25000000 0.25000000 0.50000000 0.00000000 2.16600000 1.66000000 -O 0.00700000 0.12900000 0.26200000 0.59781600 1.12632000 0.86984000 -O -0.26900000 -0.39100000 0.26200000 -0.59781600 -1.12632000 0.86984000 -O 0.39100000 -0.00700000 -0.26200000 1.12632000 -0.59781600 -0.86984000 -O -0.12900000 0.26900000 -0.26200000 -1.12632000 0.59781600 -0.86984000 + SCALED + P 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + B -0.25000000 0.25000000 0.50000000 0.00000000 2.16600000 1.66000000 + O 0.00700000 0.12900000 0.26200000 0.59781600 1.12632000 0.86984000 + O -0.26900000 -0.39100000 0.26200000 -0.59781600 -1.12632000 0.86984000 + O 0.39100000 -0.00700000 -0.26200000 1.12632000 -0.59781600 -0.86984000 + O -0.12900000 0.26900000 -0.26200000 -1.12632000 0.59781600 -0.86984000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY <4> - &END - &END + CHECK_SYMMETRY <4> + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_12_BPO4 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_13_MoNi4.inp b/tests/QS/regtest-sym-1/c_13_MoNi4.inp index 63c1e33493..a140b2a005 100644 --- a/tests/QS/regtest-sym-1/c_13_MoNi4.inp +++ b/tests/QS/regtest-sym-1/c_13_MoNi4.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_13_MoNi4 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,30 +17,26 @@ &END DFT &SUBSYS &CELL -#Mo Ni_4 & I4/m-C_{2h}^5 #87 & tI10 & D1_a & Pearson's Handbook Vol. IV - A 5.72000000 0.00000000 0.00000000 - B 0.00000000 5.72000000 0.00000000 - C 2.86000000 2.86000000 1.78200000 + #Mo Ni_4 & I4/m-C_{2h}^5 #87 & tI10 & D1_a & Pearson's Handbook Vol. IV + A 5.72000000 0.00000000 0.00000000 + B 0.00000000 5.72000000 0.00000000 + C 2.86000000 2.86000000 1.78200000 &END CELL &COORD - SCALED -Mo 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 0.20000000 0.40000000 0.00000000 1.14400000 2.28800000 0.00000000 -Ni -0.40000000 0.20000000 0.00000000 -2.28800000 1.14400000 0.00000000 -Ni -0.20000000 -0.40000000 0.00000000 -1.14400000 -2.28800000 0.00000000 -Ni 0.40000000 -0.20000000 0.00000000 2.28800000 -1.14400000 0.00000000 + SCALED + Mo 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Ni 0.20000000 0.40000000 0.00000000 1.14400000 2.28800000 0.00000000 + Ni -0.40000000 0.20000000 0.00000000 -2.28800000 1.14400000 0.00000000 + Ni -0.20000000 -0.40000000 0.00000000 -1.14400000 -2.28800000 0.00000000 + Ni 0.40000000 -0.20000000 0.00000000 2.28800000 -1.14400000 0.00000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4/m - &END - &END + CHECK_SYMMETRY 4/m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_13_MoNi4 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_13_PdS.inp b/tests/QS/regtest-sym-1/c_13_PdS.inp index 3ec470f967..c55cd53dec 100644 --- a/tests/QS/regtest-sym-1/c_13_PdS.inp +++ b/tests/QS/regtest-sym-1/c_13_PdS.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_13_PdS + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,41 +17,37 @@ &END DFT &SUBSYS &CELL -#P4_2/m-C_{4h}^2 #84 & tP16 & PdS & B34 - A 6.42900000 0.00000000 0.00000000 - B 0.00000000 6.42900000 0.00000000 - C 0.00000000 0.00000000 6.66100000 + #P4_2/m-C_{4h}^2 #84 & tP16 & PdS & B34 + A 6.42900000 0.00000000 0.00000000 + B 0.00000000 6.42900000 0.00000000 + C 0.00000000 0.00000000 6.66100000 &END CELL &COORD - SCALED -Pd 0.00000000 0.50000000 0.00000000 0.00000000 3.21450000 0.00000000 -Pd 0.50000000 0.00000000 0.50000000 3.21450000 0.00000000 3.33050000 -Pd 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 1.66525000 -Pd 0.00000000 0.00000000 0.75000000 0.00000000 0.00000000 4.99575000 -Pd 0.46779200 0.25713200 0.00000000 3.00743477 1.65310163 0.00000000 -Pd -0.46779200 -0.25713200 0.00000000 -3.00743477 -1.65310163 0.00000000 -Pd -0.25713200 0.46779200 0.50000000 -1.65310163 3.00743477 3.33050000 -Pd 0.25713200 -0.46779200 0.50000000 1.65310163 -3.00743477 3.33050000 -S 0.19361000 0.30754000 0.22904000 1.24471869 1.97717466 1.52563544 -S -0.19361000 -0.30754000 0.22904000 -1.24471869 -1.97717466 1.52563544 -S -0.30754000 0.19361000 0.72904000 -1.97717466 1.24471869 4.85613544 -S 0.30754000 -0.19361000 0.72904000 1.97717466 -1.24471869 4.85613544 -S -0.19361000 -0.30754000 -0.22904000 -1.24471869 -1.97717466 -1.52563544 -S 0.19361000 0.30754000 -0.22904000 1.24471869 1.97717466 -1.52563544 -S 0.30754000 -0.19361000 0.27096000 1.97717466 -1.24471869 1.80486456 -S -0.30754000 0.19361000 0.27096000 -1.97717466 1.24471869 1.80486456 + SCALED + Pd 0.00000000 0.50000000 0.00000000 0.00000000 3.21450000 0.00000000 + Pd 0.50000000 0.00000000 0.50000000 3.21450000 0.00000000 3.33050000 + Pd 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 1.66525000 + Pd 0.00000000 0.00000000 0.75000000 0.00000000 0.00000000 4.99575000 + Pd 0.46779200 0.25713200 0.00000000 3.00743477 1.65310163 0.00000000 + Pd -0.46779200 -0.25713200 0.00000000 -3.00743477 -1.65310163 0.00000000 + Pd -0.25713200 0.46779200 0.50000000 -1.65310163 3.00743477 3.33050000 + Pd 0.25713200 -0.46779200 0.50000000 1.65310163 -3.00743477 3.33050000 + S 0.19361000 0.30754000 0.22904000 1.24471869 1.97717466 1.52563544 + S -0.19361000 -0.30754000 0.22904000 -1.24471869 -1.97717466 1.52563544 + S -0.30754000 0.19361000 0.72904000 -1.97717466 1.24471869 4.85613544 + S 0.30754000 -0.19361000 0.72904000 1.97717466 -1.24471869 4.85613544 + S -0.19361000 -0.30754000 -0.22904000 -1.24471869 -1.97717466 -1.52563544 + S 0.19361000 0.30754000 -0.22904000 1.24471869 1.97717466 -1.52563544 + S 0.30754000 -0.19361000 0.27096000 1.97717466 -1.24471869 1.80486456 + S -0.30754000 0.19361000 0.27096000 -1.97717466 1.24471869 1.80486456 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4/m - &END - &END + CHECK_SYMMETRY 4/m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_13_PdS - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_13_Te4Ti5.inp b/tests/QS/regtest-sym-1/c_13_Te4Ti5.inp index 64d8cc9d20..fa62bb47e4 100644 --- a/tests/QS/regtest-sym-1/c_13_Te4Ti5.inp +++ b/tests/QS/regtest-sym-1/c_13_Te4Ti5.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_13_Te4Ti5 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,34 +17,30 @@ &END DFT &SUBSYS &CELL -#Te_4 Ti_5 & I4/m-C_{4h}^5 #87 (ah^2) & tI18 & Pearson Handbook IV 5321, Alloys - A -5.08200000 5.08200000 1.88600000 - B 5.08200000 -5.08200000 1.88600000 - C 5.08200000 5.08200000 -1.88600000 + #Te_4 Ti_5 & I4/m-C_{4h}^5 #87 (ah^2) & tI18 & Pearson Handbook IV 5321, Alloys + A -5.08200000 5.08200000 1.88600000 + B 5.08200000 -5.08200000 1.88600000 + C 5.08200000 5.08200000 -1.88600000 &END CELL &COORD - SCALED -Ti 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 0.27970000 0.05890000 0.33860000 0.59865960 2.84287080 0.00000000 -Te -0.27970000 -0.05890000 -0.33860000 -0.59865960 -2.84287080 0.00000000 -Te 0.05890000 -0.27970000 -0.22080000 -2.84287080 0.59865960 0.00000000 -Te -0.05890000 0.27970000 0.22080000 2.84287080 -0.59865960 0.00000000 -Ti 0.37520000 0.31440000 0.68960000 3.19556160 3.81353280 0.00000000 -Ti -0.37520000 -0.31440000 -0.68960000 -3.19556160 -3.81353280 0.00000000 -Ti 0.31440000 -0.37520000 -0.06080000 -3.81353280 3.19556160 0.00000000 -Ti -0.31440000 0.37520000 0.06080000 3.81353280 -3.19556160 0.00000000 + SCALED + Ti 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Te 0.27970000 0.05890000 0.33860000 0.59865960 2.84287080 0.00000000 + Te -0.27970000 -0.05890000 -0.33860000 -0.59865960 -2.84287080 0.00000000 + Te 0.05890000 -0.27970000 -0.22080000 -2.84287080 0.59865960 0.00000000 + Te -0.05890000 0.27970000 0.22080000 2.84287080 -0.59865960 0.00000000 + Ti 0.37520000 0.31440000 0.68960000 3.19556160 3.81353280 0.00000000 + Ti -0.37520000 -0.31440000 -0.68960000 -3.19556160 -3.81353280 0.00000000 + Ti 0.31440000 -0.37520000 -0.06080000 -3.81353280 3.19556160 0.00000000 + Ti -0.31440000 0.37520000 0.06080000 3.81353280 -3.19556160 0.00000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4/m - &END - &END + CHECK_SYMMETRY 4/m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_13_Te4Ti5 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_14_ST12.inp b/tests/QS/regtest-sym-1/c_14_ST12.inp index 1ee07d182c..f0b01b2c05 100644 --- a/tests/QS/regtest-sym-1/c_14_ST12.inp +++ b/tests/QS/regtest-sym-1/c_14_ST12.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_14_ST12 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,37 +17,33 @@ &END DFT &SUBSYS &CELL -#ST12 Si & P 4_3 2_1 2 (D^8_4) #96 & tP12 - A 5.51889100 0.00000000 0.00000000 - B 0.00000000 5.51889100 0.00000000 - C 0.00000000 0.00000000 6.95380200 + #ST12 Si & P 4_3 2_1 2 (D^8_4) #96 & tP12 + A 5.51889100 0.00000000 0.00000000 + B 0.00000000 5.51889100 0.00000000 + C 0.00000000 0.00000000 6.95380200 &END CELL &COORD - SCALED -Si 0.09120003 0.09120003 0.00000000 0.50332300 0.50332300 0.00000000 -Si -0.09120003 -0.09120003 0.50000000 -0.50332300 -0.50332300 3.47690100 -Si 0.40880007 0.59119993 0.75000007 2.25612300 3.26276800 5.21535200 -Si 0.59119993 0.40880007 0.25000007 3.26276800 2.25612300 1.73845100 -Si 0.17299997 0.37839994 0.24859997 0.95476800 2.08834800 1.72871500 -Si -0.17299997 -0.37839994 0.74860012 -0.95476800 -2.08834800 5.20561700 -Si 0.12159997 0.67300006 0.99860005 0.67109700 3.71421400 6.94406700 -Si 0.87840003 0.32699994 0.49860005 4.84779400 1.80467700 3.46716600 -Si 0.37839994 0.17299997 -0.24859997 2.08834800 0.95476800 -1.72871500 -Si -0.37839994 -0.17299997 0.25140003 -2.08834800 -0.95476800 1.74818600 -Si 0.32699994 0.87840003 0.50140010 1.80467700 4.84779400 3.48663700 -Si 0.67300006 0.12159997 0.00139995 3.71421400 0.67109700 0.00973500 + SCALED + Si 0.09120003 0.09120003 0.00000000 0.50332300 0.50332300 0.00000000 + Si -0.09120003 -0.09120003 0.50000000 -0.50332300 -0.50332300 3.47690100 + Si 0.40880007 0.59119993 0.75000007 2.25612300 3.26276800 5.21535200 + Si 0.59119993 0.40880007 0.25000007 3.26276800 2.25612300 1.73845100 + Si 0.17299997 0.37839994 0.24859997 0.95476800 2.08834800 1.72871500 + Si -0.17299997 -0.37839994 0.74860012 -0.95476800 -2.08834800 5.20561700 + Si 0.12159997 0.67300006 0.99860005 0.67109700 3.71421400 6.94406700 + Si 0.87840003 0.32699994 0.49860005 4.84779400 1.80467700 3.46716600 + Si 0.37839994 0.17299997 -0.24859997 2.08834800 0.95476800 -1.72871500 + Si -0.37839994 -0.17299997 0.25140003 -2.08834800 -0.95476800 1.74818600 + Si 0.32699994 0.87840003 0.50140010 1.80467700 4.84779400 3.48663700 + Si 0.67300006 0.12159997 0.00139995 3.71421400 0.67109700 0.00973500 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 422 - &END - &END + CHECK_SYMMETRY 422 + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_14_ST12 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_14_cristaobalite.inp b/tests/QS/regtest-sym-1/c_14_cristaobalite.inp index 44903a63be..00d724ccad 100644 --- a/tests/QS/regtest-sym-1/c_14_cristaobalite.inp +++ b/tests/QS/regtest-sym-1/c_14_cristaobalite.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_14_cristaobalite + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,37 +17,33 @@ &END DFT &SUBSYS &CELL -#alpha (low) cristobalte & SiO_2 & P4_1_2_1 (#92) D^4_4 & hP12 - A 4.97800000 .00000000 .00000000 - B .00000000 4.97800000 .00000000 - C .00000000 .00000000 6.94800000 + #alpha (low) cristobalte & SiO_2 & P4_1_2_1 (#92) D^4_4 & hP12 + A 4.97800000 .00000000 .00000000 + B .00000000 4.97800000 .00000000 + C .00000000 .00000000 6.94800000 &END CELL &COORD - SCALED -Si .30004000 .30004000 .00000000 1.49359912 1.49359912 .00000000 -Si -.30004000 -.30004000 .50000000 -1.49359912 -1.49359912 3.47400000 -Si .19996000 .80004000 .25000000 .99540088 3.98259912 1.73700000 -Si .80004000 .19996000 .75000000 3.98259912 .99540088 5.21100000 -O .23976000 .10324000 .17844000 1.19352528 .51392872 1.23980112 -O -.23976000 -.10324000 .67844000 -1.19352528 -.51392872 4.71380112 -O .39676000 .73976000 .42844000 1.97507128 3.68252528 2.97680112 -O .60324000 .26024000 .92844000 3.00292872 1.29547472 6.45080112 -O .10324000 .23976000 -.17844000 .51392872 1.19352528 -1.23980112 -O -.10324000 -.23976000 .32156000 -.51392872 -1.19352528 2.23419888 -O .26024000 .60324000 .07156000 1.29547472 3.00292872 .49719888 -O .73976000 .39676000 .57156000 3.68252528 1.97507128 3.97119888 + SCALED + Si .30004000 .30004000 .00000000 1.49359912 1.49359912 .00000000 + Si -.30004000 -.30004000 .50000000 -1.49359912 -1.49359912 3.47400000 + Si .19996000 .80004000 .25000000 .99540088 3.98259912 1.73700000 + Si .80004000 .19996000 .75000000 3.98259912 .99540088 5.21100000 + O .23976000 .10324000 .17844000 1.19352528 .51392872 1.23980112 + O -.23976000 -.10324000 .67844000 -1.19352528 -.51392872 4.71380112 + O .39676000 .73976000 .42844000 1.97507128 3.68252528 2.97680112 + O .60324000 .26024000 .92844000 3.00292872 1.29547472 6.45080112 + O .10324000 .23976000 -.17844000 .51392872 1.19352528 -1.23980112 + O -.10324000 -.23976000 .32156000 -.51392872 -1.19352528 2.23419888 + O .26024000 .60324000 .07156000 1.29547472 3.00292872 .49719888 + O .73976000 .39676000 .57156000 3.68252528 1.97507128 3.97119888 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 422 - &END - &END + CHECK_SYMMETRY 422 + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_14_cristaobalite - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_14_keatite.inp b/tests/QS/regtest-sym-1/c_14_keatite.inp index afe08f005d..3fe26acd6f 100644 --- a/tests/QS/regtest-sym-1/c_14_keatite.inp +++ b/tests/QS/regtest-sym-1/c_14_keatite.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_14_keatite + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,61 +17,57 @@ &END DFT &SUBSYS &CELL -# - A 7.45600000 0.00000000 0.00000000 - B 0.00000000 7.45600000 0.00000000 - C 0.00000000 0.00000000 8.60400000 + # + A 7.45600000 0.00000000 0.00000000 + B 0.00000000 7.45600000 0.00000000 + C 0.00000000 0.00000000 8.60400000 &END CELL &COORD - SCALED -Si 0.41000000 0.41000000 0.00000000 3.05696000 3.05696000 0.00000000 -Si -0.41000000 -0.41000000 0.50000000 -3.05696000 -3.05696000 4.30200000 -Si 0.09000000 -0.09000000 0.25000000 0.67104000 -0.67104000 2.15100000 -Si -0.09000000 0.09000000 0.75000000 -0.67104000 0.67104000 6.45300000 -Si 0.41410000 0.26810000 -0.21460000 3.08752960 1.99895360 -1.84641840 -Si -0.41410000 -0.26810000 0.28540000 -3.08752960 -1.99895360 2.45558160 -Si 0.23190000 -0.08590000 0.03540000 1.72904640 -0.64047040 0.30458160 -Si -0.23190000 0.08590000 -0.46460000 -1.72904640 0.64047040 -3.99741840 -Si 0.08590000 -0.23190000 0.46460000 0.64047040 -1.72904640 3.99741840 -Si -0.08590000 0.23190000 -0.03540000 -0.64047040 1.72904640 -0.30458160 -Si 0.26810000 0.41410000 0.21460000 1.99895360 3.08752960 1.84641840 -Si -0.26810000 -0.41410000 -0.28540000 -1.99895360 -3.08752960 -2.45558160 -O 0.44500000 0.13200000 0.40000000 3.31792000 0.98419200 3.44160000 -O -0.44500000 -0.13200000 0.90000000 -3.31792000 -0.98419200 7.74360000 -O 0.36800000 -0.05500000 0.65000000 2.74380800 -0.41008000 5.59260000 -O -0.36800000 0.05500000 0.15000000 -2.74380800 0.41008000 1.29060000 -O 0.05500000 -0.36800000 -0.15000000 0.41008000 -2.74380800 -1.29060000 -O -0.05500000 0.36800000 -0.65000000 -0.41008000 2.74380800 -5.59260000 -O 0.13200000 0.44500000 -0.40000000 0.98419200 3.31792000 -3.44160000 -O -0.13200000 -0.44500000 -0.90000000 -0.98419200 -3.31792000 -7.74360000 -O 0.11700000 0.12300000 0.29600000 0.87235200 0.91708800 2.54678400 -O -0.11700000 -0.12300000 0.79600000 -0.87235200 -0.91708800 6.84878400 -O 0.37700000 -0.38300000 0.54600000 2.81091200 -2.85564800 4.69778400 -O -0.37700000 0.38300000 0.04600000 -2.81091200 2.85564800 0.39578400 -O 0.38300000 -0.37700000 -0.04600000 2.85564800 -2.81091200 -0.39578400 -O -0.38300000 0.37700000 -0.54600000 -2.85564800 2.81091200 -4.69778400 -O 0.12300000 0.11700000 -0.29600000 0.91708800 0.87235200 -2.54678400 -O -0.12300000 -0.11700000 -0.79600000 -0.91708800 -0.87235200 -6.84878400 -O 0.34400000 0.29700000 0.14300000 2.56486400 2.21443200 1.23037200 -O -0.34400000 -0.29700000 0.64300000 -2.56486400 -2.21443200 5.53237200 -O 0.20300000 -0.15600000 0.39300000 1.51356800 -1.16313600 3.38137200 -O -0.20300000 0.15600000 -0.10700000 -1.51356800 1.16313600 -0.92062800 -O 0.15600000 -0.20300000 0.10700000 1.16313600 -1.51356800 0.92062800 -O -0.15600000 0.20300000 -0.39300000 -1.16313600 1.51356800 -3.38137200 -O 0.29700000 0.34400000 -0.14300000 2.21443200 2.56486400 -1.23037200 -O -0.29700000 -0.34400000 -0.64300000 -2.21443200 -2.56486400 -5.53237200 + SCALED + Si 0.41000000 0.41000000 0.00000000 3.05696000 3.05696000 0.00000000 + Si -0.41000000 -0.41000000 0.50000000 -3.05696000 -3.05696000 4.30200000 + Si 0.09000000 -0.09000000 0.25000000 0.67104000 -0.67104000 2.15100000 + Si -0.09000000 0.09000000 0.75000000 -0.67104000 0.67104000 6.45300000 + Si 0.41410000 0.26810000 -0.21460000 3.08752960 1.99895360 -1.84641840 + Si -0.41410000 -0.26810000 0.28540000 -3.08752960 -1.99895360 2.45558160 + Si 0.23190000 -0.08590000 0.03540000 1.72904640 -0.64047040 0.30458160 + Si -0.23190000 0.08590000 -0.46460000 -1.72904640 0.64047040 -3.99741840 + Si 0.08590000 -0.23190000 0.46460000 0.64047040 -1.72904640 3.99741840 + Si -0.08590000 0.23190000 -0.03540000 -0.64047040 1.72904640 -0.30458160 + Si 0.26810000 0.41410000 0.21460000 1.99895360 3.08752960 1.84641840 + Si -0.26810000 -0.41410000 -0.28540000 -1.99895360 -3.08752960 -2.45558160 + O 0.44500000 0.13200000 0.40000000 3.31792000 0.98419200 3.44160000 + O -0.44500000 -0.13200000 0.90000000 -3.31792000 -0.98419200 7.74360000 + O 0.36800000 -0.05500000 0.65000000 2.74380800 -0.41008000 5.59260000 + O -0.36800000 0.05500000 0.15000000 -2.74380800 0.41008000 1.29060000 + O 0.05500000 -0.36800000 -0.15000000 0.41008000 -2.74380800 -1.29060000 + O -0.05500000 0.36800000 -0.65000000 -0.41008000 2.74380800 -5.59260000 + O 0.13200000 0.44500000 -0.40000000 0.98419200 3.31792000 -3.44160000 + O -0.13200000 -0.44500000 -0.90000000 -0.98419200 -3.31792000 -7.74360000 + O 0.11700000 0.12300000 0.29600000 0.87235200 0.91708800 2.54678400 + O -0.11700000 -0.12300000 0.79600000 -0.87235200 -0.91708800 6.84878400 + O 0.37700000 -0.38300000 0.54600000 2.81091200 -2.85564800 4.69778400 + O -0.37700000 0.38300000 0.04600000 -2.81091200 2.85564800 0.39578400 + O 0.38300000 -0.37700000 -0.04600000 2.85564800 -2.81091200 -0.39578400 + O -0.38300000 0.37700000 -0.54600000 -2.85564800 2.81091200 -4.69778400 + O 0.12300000 0.11700000 -0.29600000 0.91708800 0.87235200 -2.54678400 + O -0.12300000 -0.11700000 -0.79600000 -0.91708800 -0.87235200 -6.84878400 + O 0.34400000 0.29700000 0.14300000 2.56486400 2.21443200 1.23037200 + O -0.34400000 -0.29700000 0.64300000 -2.56486400 -2.21443200 5.53237200 + O 0.20300000 -0.15600000 0.39300000 1.51356800 -1.16313600 3.38137200 + O -0.20300000 0.15600000 -0.10700000 -1.51356800 1.16313600 -0.92062800 + O 0.15600000 -0.20300000 0.10700000 1.16313600 -1.51356800 0.92062800 + O -0.15600000 0.20300000 -0.39300000 -1.16313600 1.51356800 -3.38137200 + O 0.29700000 0.34400000 -0.14300000 2.21443200 2.56486400 -1.23037200 + O -0.29700000 -0.34400000 -0.64300000 -2.21443200 -2.56486400 -5.53237200 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 422 - &END - &END + CHECK_SYMMETRY 422 + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_14_keatite - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_15_BaS3.inp b/tests/QS/regtest-sym-1/c_15_BaS3.inp index a0a3d071a8..8caf58e5bb 100644 --- a/tests/QS/regtest-sym-1/c_15_BaS3.inp +++ b/tests/QS/regtest-sym-1/c_15_BaS3.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_15_BaS3 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,33 +17,29 @@ &END DFT &SUBSYS &CELL -#BaS_3 & D0_{17} & P(-4)2_1m-D_{2d}^3 #113 (ace) & tP8 & Pearsons Handbook II 17 - A 6.88100000 0.00000000 0.00000000 - B 0.00000000 6.88100000 0.00000000 - C 0.00000000 0.00000000 4.17700000 + #BaS_3 & D0_{17} & P(-4)2_1m-D_{2d}^3 #113 (ace) & tP8 & Pearsons Handbook II 17 + A 6.88100000 0.00000000 0.00000000 + B 0.00000000 6.88100000 0.00000000 + C 0.00000000 0.00000000 4.17700000 &END CELL &COORD - SCALED -Ba 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ba 0.50000000 0.50000000 0.00000000 3.44050000 3.44050000 0.00000000 -S 0.00000000 0.50000000 0.20680000 0.00000000 3.44050000 0.86380360 -S 0.50000000 0.00000000 -0.20680000 3.44050000 0.00000000 -0.86380360 -S 0.17980000 0.67980000 0.47420000 1.23720380 4.67770380 1.98073340 -S -0.17980000 0.32020000 0.47420000 -1.23720380 2.20329620 1.98073340 -S 0.67980000 -0.17980000 -0.47420000 4.67770380 -1.23720380 -1.98073340 -S 0.32020000 0.17980000 -0.47420000 2.20329620 1.23720380 -1.98073340 + SCALED + Ba 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Ba 0.50000000 0.50000000 0.00000000 3.44050000 3.44050000 0.00000000 + S 0.00000000 0.50000000 0.20680000 0.00000000 3.44050000 0.86380360 + S 0.50000000 0.00000000 -0.20680000 3.44050000 0.00000000 -0.86380360 + S 0.17980000 0.67980000 0.47420000 1.23720380 4.67770380 1.98073340 + S -0.17980000 0.32020000 0.47420000 -1.23720380 2.20329620 1.98073340 + S 0.67980000 -0.17980000 -0.47420000 4.67770380 -1.23720380 -1.98073340 + S 0.32020000 0.17980000 -0.47420000 2.20329620 1.23720380 -1.98073340 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4mm - &END - &END + CHECK_SYMMETRY 4mm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_15_BaS3 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_15_PZT.inp b/tests/QS/regtest-sym-1/c_15_PZT.inp index e26736792f..4a177d7fa4 100644 --- a/tests/QS/regtest-sym-1/c_15_PZT.inp +++ b/tests/QS/regtest-sym-1/c_15_PZT.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_15_PZT + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,30 +17,26 @@ &END DFT &SUBSYS &CELL -#Pb Zr_{.52} Ti_{.48} O_3 & P4mm-C_{4v}^1 #99 & tP5 & Noheda et al., PRB 61, 868 - A 4.04600000 0.00000000 0.00000000 - B 0.00000000 4.04600000 0.00000000 - C 0.00000000 0.00000000 4.13940000 + #Pb Zr_{.52} Ti_{.48} O_3 & P4mm-C_{4v}^1 #99 & tP5 & Noheda et al., PRB 61, 868 + A 4.04600000 0.00000000 0.00000000 + B 0.00000000 4.04600000 0.00000000 + C 0.00000000 0.00000000 4.13940000 &END CELL &COORD - SCALED -Pb 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.50000000 0.50000000 0.45170000 2.02300000 2.02300000 1.86976698 -O 0.50000000 0.50000000 -0.10270000 2.02300000 2.02300000 -0.42511638 -O 0.50000000 0.00000000 0.37850000 2.02300000 0.00000000 1.56676290 -O 0.00000000 0.50000000 0.37850000 0.00000000 2.02300000 1.56676290 + SCALED + Pb 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Zr 0.50000000 0.50000000 0.45170000 2.02300000 2.02300000 1.86976698 + O 0.50000000 0.50000000 -0.10270000 2.02300000 2.02300000 -0.42511638 + O 0.50000000 0.00000000 0.37850000 2.02300000 0.00000000 1.56676290 + O 0.00000000 0.50000000 0.37850000 0.00000000 2.02300000 1.56676290 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4mm - &END - &END + CHECK_SYMMETRY 4mm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_15_PZT - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_15_chalcopyrite.inp b/tests/QS/regtest-sym-1/c_15_chalcopyrite.inp index 79afe58f6c..50a785d2b0 100644 --- a/tests/QS/regtest-sym-1/c_15_chalcopyrite.inp +++ b/tests/QS/regtest-sym-1/c_15_chalcopyrite.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_15_chalcopyrite + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,33 +17,29 @@ &END DFT &SUBSYS &CELL -#CuFeS_2 & Chalcopyrite & I(-4)2d #122 D^{12}_{2d} & E1_1 & tI16 - A 5.28640000 .00000000 .00000000 - B .00000000 5.28640000 .00000000 - C 2.64320000 2.64320000 5.20510000 + #CuFeS_2 & Chalcopyrite & I(-4)2d #122 D^{12}_{2d} & E1_1 & tI16 + A 5.28640000 .00000000 .00000000 + B .00000000 5.28640000 .00000000 + C 2.64320000 2.64320000 5.20510000 &END CELL &COORD - SCALED -Cu .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -Cu -.25000000 .25000000 .50000000 .00000000 2.64320000 2.60255000 -Fe .50000000 .50000000 .00000000 2.64320000 2.64320000 .00000000 -Fe .25000000 -.25000000 .50000000 2.64320000 .00000000 2.60255000 -S .13200004 .12500000 .25000000 1.35860500 1.32160000 1.30127500 -S -.38200004 -.37500000 .25000000 -1.35860500 -1.32160000 1.30127500 -S -.12500000 .38200004 -.25000000 -1.32160000 1.35860500 -1.30127500 -S .37500000 -.13200004 -.25000000 1.32160000 -1.35860500 -1.30127500 + SCALED + Cu .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 + Cu -.25000000 .25000000 .50000000 .00000000 2.64320000 2.60255000 + Fe .50000000 .50000000 .00000000 2.64320000 2.64320000 .00000000 + Fe .25000000 -.25000000 .50000000 2.64320000 .00000000 2.60255000 + S .13200004 .12500000 .25000000 1.35860500 1.32160000 1.30127500 + S -.38200004 -.37500000 .25000000 -1.35860500 -1.32160000 1.30127500 + S -.12500000 .38200004 -.25000000 -1.32160000 1.35860500 -1.30127500 + S .37500000 -.13200004 -.25000000 1.32160000 -1.35860500 -1.30127500 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4mm - &END - &END + CHECK_SYMMETRY 4mm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_15_chalcopyrite - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_15_stannite.inp b/tests/QS/regtest-sym-1/c_15_stannite.inp index 4d0b339b11..dd984dcdcf 100644 --- a/tests/QS/regtest-sym-1/c_15_stannite.inp +++ b/tests/QS/regtest-sym-1/c_15_stannite.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_15_stannite + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,33 +17,29 @@ &END DFT &SUBSYS &CELL -#Cu_2 Fe S_4 Sn & I(-4)2m (#121) & tI16 & H2_6 & Stannite - A 5.44900000 0.00000000 0.00000000 - B 0.00000000 5.44900000 0.00000000 - C 2.72450000 2.72450000 5.37850000 + #Cu_2 Fe S_4 Sn & I(-4)2m (#121) & tI16 & H2_6 & Stannite + A 5.44900000 0.00000000 0.00000000 + B 0.00000000 5.44900000 0.00000000 + C 2.72450000 2.72450000 5.37850000 &END CELL &COORD - SCALED -Fe 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.50000000 0.50000000 0.00000000 2.72450000 2.72450000 0.00000000 -Cu -0.25000000 0.25000000 0.50000000 0.00000000 2.72450000 2.68925000 -Cu 0.25000000 -0.25000000 0.50000000 2.72450000 0.00000000 2.68925000 -S -0.11510000 -0.11510000 -0.25960000 -1.33446010 -1.33446010 -1.39625860 -S 0.37470000 0.37470000 -0.25960000 1.33446010 1.33446010 -1.39625860 -S -0.37470000 0.11510000 0.25960000 -1.33446010 1.33446010 1.39625860 -S 0.11510000 -0.37470000 0.25960000 1.33446010 -1.33446010 1.39625860 + SCALED + Fe 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Sn 0.50000000 0.50000000 0.00000000 2.72450000 2.72450000 0.00000000 + Cu -0.25000000 0.25000000 0.50000000 0.00000000 2.72450000 2.68925000 + Cu 0.25000000 -0.25000000 0.50000000 2.72450000 0.00000000 2.68925000 + S -0.11510000 -0.11510000 -0.25960000 -1.33446010 -1.33446010 -1.39625860 + S 0.37470000 0.37470000 -0.25960000 1.33446010 1.33446010 -1.39625860 + S -0.37470000 0.11510000 0.25960000 -1.33446010 1.33446010 1.39625860 + S 0.11510000 -0.37470000 0.25960000 1.33446010 -1.33446010 1.39625860 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4mm - &END - &END + CHECK_SYMMETRY 4mm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_15_stannite - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_17_Al2Cu.inp b/tests/QS/regtest-sym-1/c_17_Al2Cu.inp index 1d0e5040d7..42bd1a9544 100644 --- a/tests/QS/regtest-sym-1/c_17_Al2Cu.inp +++ b/tests/QS/regtest-sym-1/c_17_Al2Cu.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_17_Al2Cu + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,31 +17,27 @@ &END DFT &SUBSYS &CELL -#Al_2 Cu & I4/mcm & D_{4h}^{18} & #194 & tI12 & C16 - A 6.06300000 0.00000000 0.00000000 - B 0.00000000 6.06300000 0.00000000 - C 3.03150000 3.03150000 2.43600000 + #Al_2 Cu & I4/mcm & D_{4h}^{18} & #194 & tI12 & C16 + A 6.06300000 0.00000000 0.00000000 + B 0.00000000 6.06300000 0.00000000 + C 3.03150000 3.03150000 2.43600000 &END CELL &COORD - SCALED -Cu -0.25000000 -0.25000000 0.50000000 0.00000000 0.00000000 1.21800000 -Cu 0.25000000 0.25000000 -0.50000000 0.00000000 0.00000000 -1.21800000 -Al 0.15410000 0.65410000 0.00000000 0.93430830 3.96580830 0.00000000 -Al -0.15410000 0.34590000 0.00000000 -0.93430830 2.09719170 0.00000000 -Al 0.34590000 0.15410000 0.00000000 2.09719170 0.93430830 0.00000000 -Al 0.65410000 -0.15410000 0.00000000 3.96580830 -0.93430830 0.00000000 + SCALED + Cu -0.25000000 -0.25000000 0.50000000 0.00000000 0.00000000 1.21800000 + Cu 0.25000000 0.25000000 -0.50000000 0.00000000 0.00000000 -1.21800000 + Al 0.15410000 0.65410000 0.00000000 0.93430830 3.96580830 0.00000000 + Al -0.15410000 0.34590000 0.00000000 -0.93430830 2.09719170 0.00000000 + Al 0.34590000 0.15410000 0.00000000 2.09719170 0.93430830 0.00000000 + Al 0.65410000 -0.15410000 0.00000000 3.96580830 -0.93430830 0.00000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4/mmm - &END - &END + CHECK_SYMMETRY 4/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_17_Al2Cu - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_17_Al3Ti.inp b/tests/QS/regtest-sym-1/c_17_Al3Ti.inp index 5b8cd07b6b..01e4f35e5f 100644 --- a/tests/QS/regtest-sym-1/c_17_Al3Ti.inp +++ b/tests/QS/regtest-sym-1/c_17_Al3Ti.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT c_17_Al3Ti + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -5,7 +10,7 @@ &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -13,29 +18,25 @@ &END DFT &SUBSYS &CELL -#Al_3 Ti & I4/mmm-D_{4h}^{17} & tI8 & D0_22 & Pearson Alloys, p. 328 - A 3.84800000 0.00000000 0.00000000 - B 0.00000000 3.84800000 0.00000000 - C 1.92400000 1.92400000 4.29800000 + #Al_3 Ti & I4/mmm-D_{4h}^{17} & tI8 & D0_22 & Pearson Alloys, p. 328 + A 3.84800000 0.00000000 0.00000000 + B 0.00000000 3.84800000 0.00000000 + C 1.92400000 1.92400000 4.29800000 &END CELL &COORD - SCALED -Ti 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 0.50000000 0.50000000 0.00000000 1.92400000 1.92400000 0.00000000 -Al -0.25000000 0.25000000 0.50000000 0.00000000 1.92400000 2.14900000 -Al 0.25000000 -0.25000000 0.50000000 1.92400000 0.00000000 2.14900000 + SCALED + Ti 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Al 0.50000000 0.50000000 0.00000000 1.92400000 1.92400000 0.00000000 + Al -0.25000000 0.25000000 0.50000000 0.00000000 1.92400000 2.14900000 + Al 0.25000000 -0.25000000 0.50000000 1.92400000 0.00000000 2.14900000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4/mmm - &END - &END + CHECK_SYMMETRY 4/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_17_Al3Ti - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_17_Al3Zr.inp b/tests/QS/regtest-sym-1/c_17_Al3Zr.inp index 2e400aa51b..0c6a64f4f3 100644 --- a/tests/QS/regtest-sym-1/c_17_Al3Zr.inp +++ b/tests/QS/regtest-sym-1/c_17_Al3Zr.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_17_Al3Zr + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,33 +17,29 @@ &END DFT &SUBSYS &CELL -#Al_3 Zr & I4/mmmm-D_{4h}^{17} #139 & tI16 & D0_{23} & Pearson's Handbook Vol. I p. 1038 - A 4.06500000 0.00000000 0.00000000 - B 0.00000000 4.06500000 0.00000000 - C 2.03250000 2.03250000 8.65800000 + #Al_3 Zr & I4/mmmm-D_{4h}^{17} #139 & tI16 & D0_{23} & Pearson's Handbook Vol. I p. 1038 + A 4.06500000 0.00000000 0.00000000 + B 0.00000000 4.06500000 0.00000000 + C 2.03250000 2.03250000 8.65800000 &END CELL &COORD - SCALED -Al 0.00000000 0.50000000 0.00000000 0.00000000 2.03250000 0.00000000 -Al 0.50000000 0.00000000 0.00000000 2.03250000 0.00000000 0.00000000 -Al -0.25000000 0.25000000 0.50000000 0.00000000 2.03250000 4.32900000 -Al 0.25000000 -0.25000000 0.50000000 2.03250000 0.00000000 4.32900000 -Al -0.12500000 -0.12500000 0.25000000 0.00000000 0.00000000 2.16450000 -Al 0.12500000 0.12500000 -0.25000000 0.00000000 0.00000000 -2.16450000 -Zr -0.37500000 -0.37500000 0.75000000 0.00000000 0.00000000 6.49350000 -Zr 0.37500000 0.37500000 -0.75000000 0.00000000 0.00000000 -6.49350000 + SCALED + Al 0.00000000 0.50000000 0.00000000 0.00000000 2.03250000 0.00000000 + Al 0.50000000 0.00000000 0.00000000 2.03250000 0.00000000 0.00000000 + Al -0.25000000 0.25000000 0.50000000 0.00000000 2.03250000 4.32900000 + Al 0.25000000 -0.25000000 0.50000000 2.03250000 0.00000000 4.32900000 + Al -0.12500000 -0.12500000 0.25000000 0.00000000 0.00000000 2.16450000 + Al 0.12500000 0.12500000 -0.25000000 0.00000000 0.00000000 -2.16450000 + Zr -0.37500000 -0.37500000 0.75000000 0.00000000 0.00000000 6.49350000 + Zr 0.37500000 0.37500000 -0.75000000 0.00000000 0.00000000 -6.49350000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4/mmm - &END - &END + CHECK_SYMMETRY 4/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_17_Al3Zr - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_17_Al4Ba.inp b/tests/QS/regtest-sym-1/c_17_Al4Ba.inp index 4eee6cf8c8..7d2cfd105d 100644 --- a/tests/QS/regtest-sym-1/c_17_Al4Ba.inp +++ b/tests/QS/regtest-sym-1/c_17_Al4Ba.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_17_Al4Ba + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,30 +17,26 @@ &END DFT &SUBSYS &CELL -#Al_4 Ba & I4/mmm-D_{4h}^17 #139 & tI10 & D2_e & Pearon's Alloys pp. 484-5 - A 4.54198200 0.00000000 0.00000000 - B 0.00000000 4.54198200 0.00000000 - C 2.27099100 2.27099100 5.56354000 + #Al_4 Ba & I4/mmm-D_{4h}^17 #139 & tI10 & D2_e & Pearon's Alloys pp. 484-5 + A 4.54198200 0.00000000 0.00000000 + B 0.00000000 4.54198200 0.00000000 + C 2.27099100 2.27099100 5.56354000 &END CELL &COORD - SCALED -Ba 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al -0.25000000 0.25000000 0.50000000 0.00000000 2.27099100 2.78177000 -Al 0.25000000 -0.25000000 0.50000000 2.27099100 0.00000000 2.78177000 -Al -0.37957308 -0.37957308 0.75914616 0.00000000 0.00000000 4.22354000 -Al 0.37957308 0.37957308 -0.75914616 0.00000000 0.00000000 -4.22354000 + SCALED + Ba 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Al -0.25000000 0.25000000 0.50000000 0.00000000 2.27099100 2.78177000 + Al 0.25000000 -0.25000000 0.50000000 2.27099100 0.00000000 2.78177000 + Al -0.37957308 -0.37957308 0.75914616 0.00000000 0.00000000 4.22354000 + Al 0.37957308 0.37957308 -0.75914616 0.00000000 0.00000000 -4.22354000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4/mmm - &END - &END + CHECK_SYMMETRY 4/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_17_Al4Ba - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_17_AsCuSiZr.inp b/tests/QS/regtest-sym-1/c_17_AsCuSiZr.inp index 8bdf6c6f35..e29c4e0bf8 100644 --- a/tests/QS/regtest-sym-1/c_17_AsCuSiZr.inp +++ b/tests/QS/regtest-sym-1/c_17_AsCuSiZr.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_17_AsCuSiZr + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,33 +17,29 @@ &END DFT &SUBSYS &CELL -#AsCuSiZr & P4/nmm-D_{4h}^7 #129 (abc^2) & tP8 & Origin Choice 1 & J Solid State Chem. 11, 161 (1974) - A 3.67360000 0.00000000 0.00000000 - B 0.00000000 3.67360000 0.00000000 - C 0.00000000 0.00000000 9.57120000 + #AsCuSiZr & P4/nmm-D_{4h}^7 #129 (abc^2) & tP8 & Origin Choice 1 & J Solid State Chem. 11, 161 (1974) + A 3.67360000 0.00000000 0.00000000 + B 0.00000000 3.67360000 0.00000000 + C 0.00000000 0.00000000 9.57120000 &END CELL &COORD - SCALED -Si 0.25000000 0.75000000 0.00000000 0.91840000 2.75520000 0.00000000 -Si 0.75000000 0.25000000 0.00000000 2.75520000 0.91840000 0.00000000 -Cu 0.25000000 0.75000000 0.50000000 0.91840000 2.75520000 4.78560000 -Cu 0.75000000 0.25000000 0.50000000 2.75520000 0.91840000 4.78560000 -As 0.25000000 0.25000000 0.67930000 0.91840000 0.91840000 6.50171616 -As 0.75000000 0.75000000 -0.67930000 2.75520000 2.75520000 -6.50171616 -Zr 0.25000000 0.25000000 0.22460000 0.91840000 0.91840000 2.14969152 -Zr 0.75000000 0.75000000 -0.22460000 2.75520000 2.75520000 -2.14969152 + SCALED + Si 0.25000000 0.75000000 0.00000000 0.91840000 2.75520000 0.00000000 + Si 0.75000000 0.25000000 0.00000000 2.75520000 0.91840000 0.00000000 + Cu 0.25000000 0.75000000 0.50000000 0.91840000 2.75520000 4.78560000 + Cu 0.75000000 0.25000000 0.50000000 2.75520000 0.91840000 4.78560000 + As 0.25000000 0.25000000 0.67930000 0.91840000 0.91840000 6.50171616 + As 0.75000000 0.75000000 -0.67930000 2.75520000 2.75520000 -6.50171616 + Zr 0.25000000 0.25000000 0.22460000 0.91840000 0.91840000 2.14969152 + Zr 0.75000000 0.75000000 -0.22460000 2.75520000 2.75520000 -2.14969152 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4/mmm - &END - &END + CHECK_SYMMETRY 4/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_17_AsCuSiZr - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_17_AuCu.inp b/tests/QS/regtest-sym-1/c_17_AuCu.inp index 2632f1d7df..44ec81189a 100644 --- a/tests/QS/regtest-sym-1/c_17_AuCu.inp +++ b/tests/QS/regtest-sym-1/c_17_AuCu.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_17_AuCu + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,27 +17,23 @@ &END DFT &SUBSYS &CELL -#AuCu & P4/mmm (#123) & tP4 & L1_0 - A 1.98150000 -1.98150000 .00000000 - B 1.98150000 1.98150000 .00000000 - C .00000000 .00000000 3.67100000 + #AuCu & P4/mmm (#123) & tP4 & L1_0 + A 1.98150000 -1.98150000 .00000000 + B 1.98150000 1.98150000 .00000000 + C .00000000 .00000000 3.67100000 &END CELL &COORD - SCALED -Au .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -Cu .50000000 .50000000 .50000000 1.98150000 .00000000 1.83550000 + SCALED + Au .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 + Cu .50000000 .50000000 .50000000 1.98150000 .00000000 1.83550000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4/mmm - &END - &END + CHECK_SYMMETRY 4/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_17_AuCu - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_17_B50.inp b/tests/QS/regtest-sym-1/c_17_B50.inp index d849bc5099..dc94959f70 100644 --- a/tests/QS/regtest-sym-1/c_17_B50.inp +++ b/tests/QS/regtest-sym-1/c_17_B50.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_17_B50 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,75 +17,71 @@ &END DFT &SUBSYS &CELL -#T-50 Boron & P4_2/nnm (#134) D^{12}_{4h}& tP50 & T-50 Boron (2nd setting) & Donohue, pp. 48-56 - A 8.75600000 0.00000000 0.00000000 - B 0.00000000 8.75600000 0.00000000 - C 0.00000000 0.00000000 5.07800000 + #T-50 Boron & P4_2/nnm (#134) D^{12}_{4h}& tP50 & T-50 Boron (2nd setting) & Donohue, pp. 48-56 + A 8.75600000 0.00000000 0.00000000 + B 0.00000000 8.75600000 0.00000000 + C 0.00000000 0.00000000 5.07800000 &END CELL &COORD - SCALED -B -0.25000000 0.25000000 0.25000000 -2.18900000 2.18900000 1.26950000 -B 0.25000000 -0.25000000 -0.25000000 2.18900000 -2.18900000 -1.26950000 -B 0.00480000 -0.49520000 0.33400000 0.04202880 -4.33597120 1.69605200 -B 0.49520000 -0.49520000 0.16600000 4.33597120 -4.33597120 0.84294800 -B 0.49520000 -0.00480000 0.33400000 4.33597120 -0.04202880 1.69605200 -B 0.00480000 -0.00480000 0.16600000 0.04202880 -0.04202880 0.84294800 -B -0.49520000 0.00480000 -0.33400000 -4.33597120 0.04202880 -1.69605200 -B -0.00480000 0.00480000 -0.16600000 -0.04202880 0.04202880 -0.84294800 -B -0.00480000 0.49520000 -0.33400000 -0.04202880 4.33597120 -1.69605200 -B -0.49520000 0.49520000 -0.16600000 -4.33597120 4.33597120 -0.84294800 -B -0.12800000 0.37200000 0.13250000 -1.12076800 3.25723200 0.67283500 -B -0.37200000 0.37200000 -0.63250000 -3.25723200 3.25723200 -3.21183500 -B -0.37200000 0.12800000 0.13250000 -3.25723200 1.12076800 0.67283500 -B -0.12800000 0.12800000 -0.63250000 -1.12076800 1.12076800 -3.21183500 -B 0.37200000 0.87200000 -0.13250000 3.25723200 7.63523200 -0.67283500 -B 0.12800000 0.87200000 -0.36750000 1.12076800 7.63523200 -1.86616500 -B 0.12800000 0.62800000 -0.13250000 1.12076800 5.49876800 -0.67283500 -B 0.37200000 0.62800000 -0.36750000 3.25723200 5.49876800 -1.86616500 -B -0.02310000 0.33150000 -0.16200000 -0.20226360 2.90261400 -0.82263600 -B -0.47690000 0.33150000 -0.33800000 -4.17573640 2.90261400 -1.71636400 -B -0.33150000 0.47690000 -0.33800000 -2.90261400 4.17573640 -1.71636400 -B -0.16850000 0.47690000 -0.16200000 -1.47538600 4.17573640 -0.82263600 -B -0.47690000 0.16850000 -0.16200000 -4.17573640 1.47538600 -0.82263600 -B -0.02310000 0.16850000 -0.33800000 -0.20226360 1.47538600 -1.71636400 -B -0.16850000 0.02310000 -0.33800000 -1.47538600 0.20226360 -1.71636400 -B -0.33150000 0.02310000 -0.16200000 -2.90261400 0.20226360 -0.82263600 -B 0.47690000 0.83150000 0.16200000 4.17573640 7.28061400 0.82263600 -B 0.02310000 0.83150000 0.33800000 0.20226360 7.28061400 1.71636400 -B 0.16850000 0.97690000 0.33800000 1.47538600 8.55373640 1.71636400 -B 0.33150000 0.97690000 0.16200000 2.90261400 8.55373640 0.82263600 -B 0.02310000 0.66850000 0.16200000 0.20226360 5.85338600 0.82263600 -B 0.47690000 0.66850000 0.33800000 4.17573640 5.85338600 1.71636400 -B 0.33150000 0.52310000 0.33800000 2.90261400 4.58026360 1.71636400 -B 0.16850000 0.52310000 0.16200000 1.47538600 4.58026360 0.82263600 -B 0.07540000 0.33790000 0.14950000 0.66020240 2.95865240 0.75916100 -B -0.57540000 0.33790000 -0.64950000 -5.03820240 2.95865240 -3.29816100 -B -0.33790000 0.57540000 -0.64950000 -2.95865240 5.03820240 -3.29816100 -B -0.16210000 0.57540000 0.14950000 -1.41934760 5.03820240 0.75916100 -B -0.57540000 0.16210000 0.14950000 -5.03820240 1.41934760 0.75916100 -B 0.07540000 0.16210000 -0.64950000 0.66020240 1.41934760 -3.29816100 -B -0.16210000 -0.07540000 -0.64950000 -1.41934760 -0.66020240 -3.29816100 -B -0.33790000 -0.07540000 0.14950000 -2.95865240 -0.66020240 0.75916100 -B 0.57540000 0.83790000 -0.14950000 5.03820240 7.33665240 -0.75916100 -B -0.07540000 0.83790000 0.64950000 -0.66020240 7.33665240 3.29816100 -B 0.16210000 1.07540000 0.64950000 1.41934760 9.41620240 3.29816100 -B 0.33790000 1.07540000 -0.14950000 2.95865240 9.41620240 -0.75916100 -B -0.07540000 0.66210000 -0.14950000 -0.66020240 5.79734760 -0.75916100 -B 0.57540000 0.66210000 0.64950000 5.03820240 5.79734760 3.29816100 -B 0.33790000 0.42460000 0.64950000 2.95865240 3.71779760 3.29816100 -B 0.16210000 0.42460000 -0.14950000 1.41934760 3.71779760 -0.75916100 + SCALED + B -0.25000000 0.25000000 0.25000000 -2.18900000 2.18900000 1.26950000 + B 0.25000000 -0.25000000 -0.25000000 2.18900000 -2.18900000 -1.26950000 + B 0.00480000 -0.49520000 0.33400000 0.04202880 -4.33597120 1.69605200 + B 0.49520000 -0.49520000 0.16600000 4.33597120 -4.33597120 0.84294800 + B 0.49520000 -0.00480000 0.33400000 4.33597120 -0.04202880 1.69605200 + B 0.00480000 -0.00480000 0.16600000 0.04202880 -0.04202880 0.84294800 + B -0.49520000 0.00480000 -0.33400000 -4.33597120 0.04202880 -1.69605200 + B -0.00480000 0.00480000 -0.16600000 -0.04202880 0.04202880 -0.84294800 + B -0.00480000 0.49520000 -0.33400000 -0.04202880 4.33597120 -1.69605200 + B -0.49520000 0.49520000 -0.16600000 -4.33597120 4.33597120 -0.84294800 + B -0.12800000 0.37200000 0.13250000 -1.12076800 3.25723200 0.67283500 + B -0.37200000 0.37200000 -0.63250000 -3.25723200 3.25723200 -3.21183500 + B -0.37200000 0.12800000 0.13250000 -3.25723200 1.12076800 0.67283500 + B -0.12800000 0.12800000 -0.63250000 -1.12076800 1.12076800 -3.21183500 + B 0.37200000 0.87200000 -0.13250000 3.25723200 7.63523200 -0.67283500 + B 0.12800000 0.87200000 -0.36750000 1.12076800 7.63523200 -1.86616500 + B 0.12800000 0.62800000 -0.13250000 1.12076800 5.49876800 -0.67283500 + B 0.37200000 0.62800000 -0.36750000 3.25723200 5.49876800 -1.86616500 + B -0.02310000 0.33150000 -0.16200000 -0.20226360 2.90261400 -0.82263600 + B -0.47690000 0.33150000 -0.33800000 -4.17573640 2.90261400 -1.71636400 + B -0.33150000 0.47690000 -0.33800000 -2.90261400 4.17573640 -1.71636400 + B -0.16850000 0.47690000 -0.16200000 -1.47538600 4.17573640 -0.82263600 + B -0.47690000 0.16850000 -0.16200000 -4.17573640 1.47538600 -0.82263600 + B -0.02310000 0.16850000 -0.33800000 -0.20226360 1.47538600 -1.71636400 + B -0.16850000 0.02310000 -0.33800000 -1.47538600 0.20226360 -1.71636400 + B -0.33150000 0.02310000 -0.16200000 -2.90261400 0.20226360 -0.82263600 + B 0.47690000 0.83150000 0.16200000 4.17573640 7.28061400 0.82263600 + B 0.02310000 0.83150000 0.33800000 0.20226360 7.28061400 1.71636400 + B 0.16850000 0.97690000 0.33800000 1.47538600 8.55373640 1.71636400 + B 0.33150000 0.97690000 0.16200000 2.90261400 8.55373640 0.82263600 + B 0.02310000 0.66850000 0.16200000 0.20226360 5.85338600 0.82263600 + B 0.47690000 0.66850000 0.33800000 4.17573640 5.85338600 1.71636400 + B 0.33150000 0.52310000 0.33800000 2.90261400 4.58026360 1.71636400 + B 0.16850000 0.52310000 0.16200000 1.47538600 4.58026360 0.82263600 + B 0.07540000 0.33790000 0.14950000 0.66020240 2.95865240 0.75916100 + B -0.57540000 0.33790000 -0.64950000 -5.03820240 2.95865240 -3.29816100 + B -0.33790000 0.57540000 -0.64950000 -2.95865240 5.03820240 -3.29816100 + B -0.16210000 0.57540000 0.14950000 -1.41934760 5.03820240 0.75916100 + B -0.57540000 0.16210000 0.14950000 -5.03820240 1.41934760 0.75916100 + B 0.07540000 0.16210000 -0.64950000 0.66020240 1.41934760 -3.29816100 + B -0.16210000 -0.07540000 -0.64950000 -1.41934760 -0.66020240 -3.29816100 + B -0.33790000 -0.07540000 0.14950000 -2.95865240 -0.66020240 0.75916100 + B 0.57540000 0.83790000 -0.14950000 5.03820240 7.33665240 -0.75916100 + B -0.07540000 0.83790000 0.64950000 -0.66020240 7.33665240 3.29816100 + B 0.16210000 1.07540000 0.64950000 1.41934760 9.41620240 3.29816100 + B 0.33790000 1.07540000 -0.14950000 2.95865240 9.41620240 -0.75916100 + B -0.07540000 0.66210000 -0.14950000 -0.66020240 5.79734760 -0.75916100 + B 0.57540000 0.66210000 0.64950000 5.03820240 5.79734760 3.29816100 + B 0.33790000 0.42460000 0.64950000 2.95865240 3.71779760 3.29816100 + B 0.16210000 0.42460000 -0.14950000 1.41934760 3.71779760 -0.75916100 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4/mmm - &END - &END + CHECK_SYMMETRY 4/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_17_B50 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_17_BCT5Si.inp b/tests/QS/regtest-sym-1/c_17_BCT5Si.inp index d72f072c42..0798f1159a 100644 --- a/tests/QS/regtest-sym-1/c_17_BCT5Si.inp +++ b/tests/QS/regtest-sym-1/c_17_BCT5Si.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_17_BCT5Si + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,27 +17,23 @@ &END DFT &SUBSYS &CELL -#Five-fold coordinated body-centered tetragonal lattice (tI4) I4/mmm (#139) - A 3.31264958 .00000000 .00000000 - B .00000000 3.31264958 .00000000 - C 1.65632479 1.65632479 2.97926791 + #Five-fold coordinated body-centered tetragonal lattice (tI4) I4/mmm (#139) + A 3.31264958 .00000000 .00000000 + B .00000000 3.31264958 .00000000 + C 1.65632479 1.65632479 2.97926791 &END CELL &COORD - SCALED -Si .19400000 .19400000 -.38800000 .00000000 .00000000 -1.15595595 -Si -.19400000 -.19400000 .38800000 .00000000 .00000000 1.15595595 + SCALED + Si .19400000 .19400000 -.38800000 .00000000 .00000000 -1.15595595 + Si -.19400000 -.19400000 .38800000 .00000000 .00000000 1.15595595 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4/mmm - &END - &END + CHECK_SYMMETRY 4/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_17_BCT5Si - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_17_Cu2Sb.inp b/tests/QS/regtest-sym-1/c_17_Cu2Sb.inp index 4c2773dda1..35beb53485 100644 --- a/tests/QS/regtest-sym-1/c_17_Cu2Sb.inp +++ b/tests/QS/regtest-sym-1/c_17_Cu2Sb.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_17_Cu2Sb + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,31 +17,27 @@ &END DFT &SUBSYS &CELL -#Cu_2 Sb & P4/nmm & D_{4h}^7 & #129 & C38 & tP6 - A 3.99200000 0.00000000 0.00000000 - B 0.00000000 3.99200000 0.00000000 - C 0.00000000 0.00000000 6.09100000 + #Cu_2 Sb & P4/nmm & D_{4h}^7 & #129 & C38 & tP6 + A 3.99200000 0.00000000 0.00000000 + B 0.00000000 3.99200000 0.00000000 + C 0.00000000 0.00000000 6.09100000 &END CELL &COORD - SCALED -Cu 0.75000000 0.25000000 0.00000000 2.99400000 0.99800000 0.00000000 -Cu 0.25000000 0.75000000 0.00000000 0.99800000 2.99400000 0.00000000 -Cu 0.25000000 0.25000000 0.27000000 0.99800000 0.99800000 1.64457000 -Cu 0.75000000 0.75000000 -0.27000000 2.99400000 2.99400000 -1.64457000 -Sb 0.25000000 0.25000000 0.70000000 0.99800000 0.99800000 4.26370000 -Sb 0.75000000 0.75000000 0.30000000 2.99400000 2.99400000 1.82730000 + SCALED + Cu 0.75000000 0.25000000 0.00000000 2.99400000 0.99800000 0.00000000 + Cu 0.25000000 0.75000000 0.00000000 0.99800000 2.99400000 0.00000000 + Cu 0.25000000 0.25000000 0.27000000 0.99800000 0.99800000 1.64457000 + Cu 0.75000000 0.75000000 -0.27000000 2.99400000 2.99400000 -1.64457000 + Sb 0.25000000 0.25000000 0.70000000 0.99800000 0.99800000 4.26370000 + Sb 0.75000000 0.75000000 0.30000000 2.99400000 2.99400000 1.82730000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4/mmm - &END - &END + CHECK_SYMMETRY 4/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_17_Cu2Sb - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_17_CuTi3.inp b/tests/QS/regtest-sym-1/c_17_CuTi3.inp index 6c37bb26fb..cdd3441ec5 100644 --- a/tests/QS/regtest-sym-1/c_17_CuTi3.inp +++ b/tests/QS/regtest-sym-1/c_17_CuTi3.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT c_17_CuTi3 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -5,7 +10,7 @@ &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -13,29 +18,25 @@ &END DFT &SUBSYS &CELL -#Cu Ti_3 & P4/mmm (#123) & tP4 & L6_0 - A 4.15800000 .00000000 .00000000 - B .00000000 4.15800000 .00000000 - C .00000000 .00000000 3.59400000 + #Cu Ti_3 & P4/mmm (#123) & tP4 & L6_0 + A 4.15800000 .00000000 .00000000 + B .00000000 4.15800000 .00000000 + C .00000000 .00000000 3.59400000 &END CELL &COORD - SCALED -Cu .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -Ti .50000000 .50000000 .00000000 2.07900000 2.07900000 .00000000 -Ti .00000000 .50000000 .50000000 .00000000 2.07900000 1.79700000 -Ti .50000000 .00000000 .50000000 2.07900000 .00000000 1.79700000 + SCALED + Cu .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 + Ti .50000000 .50000000 .00000000 2.07900000 2.07900000 .00000000 + Ti .00000000 .50000000 .50000000 .00000000 2.07900000 1.79700000 + Ti .50000000 .00000000 .50000000 2.07900000 .00000000 1.79700000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4/mmm - &END - &END + CHECK_SYMMETRY 4/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_17_CuTi3 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_17_Ga2Hf.inp b/tests/QS/regtest-sym-1/c_17_Ga2Hf.inp index 4141c0b8c7..d50a6a0136 100644 --- a/tests/QS/regtest-sym-1/c_17_Ga2Hf.inp +++ b/tests/QS/regtest-sym-1/c_17_Ga2Hf.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_17_Ga2Hf + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,37 +17,33 @@ &END DFT &SUBSYS &CELL -#Ga_2 Hf & I4_1/amd & #141 & tI24 - A 4.04600000 .00000000 .00000000 - B .00000000 4.04600000 .00000000 - C 2.02300000 2.02300000 12.72300000 + #Ga_2 Hf & I4_1/amd & #141 & tI24 + A 4.04600000 .00000000 .00000000 + B .00000000 4.04600000 .00000000 + C 2.02300000 2.02300000 12.72300000 &END CELL &COORD - SCALED -Ga -.25000000 -.25000000 .50000000 .00000000 .00000000 6.36150000 -Ga .25000000 .25000000 -.50000000 .00000000 .00000000 -6.36150000 -Ga -.50000000 0.00000000 1.00000000 .00000000 2.02300000 12.72300000 -Ga .00000000 .50000000 .00000000 .00000000 2.02300000 .00000000 -Ga -.41399984 -.41399984 .82799969 .00000000 .00000000 10.53464000 -Ga .41399984 .41399984 -.82799969 .00000000 .00000000-10.53464000 -Ga -.66399984 -.16399984 1.32799969 .00000000 2.02300000 16.89614000 -Ga .16399984 .66399984 -.32799969 .00000000 2.02300000 -4.17314000 -Hf -.07399984 -.07399984 .14799969 .00000000 .00000000 1.88300000 -Hf .07399984 .07399984 -.14799969 .00000000 .00000000 -1.88300000 -Hf -.32399984 .17600016 .64799969 .00000000 2.02300000 8.24450000 -Hf -.17600016 .32399984 .35200031 .00000000 2.02300000 4.47850000 + SCALED + Ga -.25000000 -.25000000 .50000000 .00000000 .00000000 6.36150000 + Ga .25000000 .25000000 -.50000000 .00000000 .00000000 -6.36150000 + Ga -.50000000 0.00000000 1.00000000 .00000000 2.02300000 12.72300000 + Ga .00000000 .50000000 .00000000 .00000000 2.02300000 .00000000 + Ga -.41399984 -.41399984 .82799969 .00000000 .00000000 10.53464000 + Ga .41399984 .41399984 -.82799969 .00000000 .00000000-10.53464000 + Ga -.66399984 -.16399984 1.32799969 .00000000 2.02300000 16.89614000 + Ga .16399984 .66399984 -.32799969 .00000000 2.02300000 -4.17314000 + Hf -.07399984 -.07399984 .14799969 .00000000 .00000000 1.88300000 + Hf .07399984 .07399984 -.14799969 .00000000 .00000000 -1.88300000 + Hf -.32399984 .17600016 .64799969 .00000000 2.02300000 8.24450000 + Hf -.17600016 .32399984 .35200031 .00000000 2.02300000 4.47850000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4/mmm - &END - &END + CHECK_SYMMETRY 4/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_17_Ga2Hf - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_17_HoCoGa5.inp b/tests/QS/regtest-sym-1/c_17_HoCoGa5.inp index 6355f7e53f..6e41463a86 100644 --- a/tests/QS/regtest-sym-1/c_17_HoCoGa5.inp +++ b/tests/QS/regtest-sym-1/c_17_HoCoGa5.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_17_HoCoGa5 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,33 +17,29 @@ &END DFT &SUBSYS &CELL -#HoCoGa5 & P4/mmm-D_{4h}^1 #123 (abci) & tI7 & Pearson's Handbook II, 2403 - A 4.20700000 0.00000000 0.00000000 - B 0.00000000 4.20700000 0.00000000 - C 0.00000000 0.00000000 6.79500000 + #HoCoGa5 & P4/mmm-D_{4h}^1 #123 (abci) & tI7 & Pearson's Handbook II, 2403 + A 4.20700000 0.00000000 0.00000000 + B 0.00000000 4.20700000 0.00000000 + C 0.00000000 0.00000000 6.79500000 &END CELL &COORD - SCALED -#replace Ho by Cd -Cd 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 3.39750000 -Ga 0.50000000 0.50000000 0.00000000 2.10350000 2.10350000 0.00000000 -Ga 0.00000000 0.50000000 0.31200000 0.00000000 2.10350000 2.12004000 -Ga 0.50000000 0.00000000 0.31200000 2.10350000 0.00000000 2.12004000 -Ga 0.00000000 0.50000000 -0.31200000 0.00000000 2.10350000 -2.12004000 -Ga 0.50000000 0.00000000 -0.31200000 2.10350000 0.00000000 -2.12004000 + SCALED + #replace Ho by Cd + Cd 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Co 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 3.39750000 + Ga 0.50000000 0.50000000 0.00000000 2.10350000 2.10350000 0.00000000 + Ga 0.00000000 0.50000000 0.31200000 0.00000000 2.10350000 2.12004000 + Ga 0.50000000 0.00000000 0.31200000 2.10350000 0.00000000 2.12004000 + Ga 0.00000000 0.50000000 -0.31200000 0.00000000 2.10350000 -2.12004000 + Ga 0.50000000 0.00000000 -0.31200000 2.10350000 0.00000000 -2.12004000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4/mmm - &END - &END + CHECK_SYMMETRY 4/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_17_HoCoGa5 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_17_In.inp b/tests/QS/regtest-sym-1/c_17_In.inp index 76d1a2117e..889b3fcdaf 100644 --- a/tests/QS/regtest-sym-1/c_17_In.inp +++ b/tests/QS/regtest-sym-1/c_17_In.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT c_17_In + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -5,7 +10,7 @@ &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -13,26 +18,22 @@ &END DFT &SUBSYS &CELL -#In & I4/mmm-D_{4h}^{17} #139 & tI2 & A6 & Pearson (Alloys) 310 - A 3.25127698 0.00000000 0.00000000 - B 0.00000000 3.25127698 0.00000000 - C 1.62563849 1.62563849 2.47350000 + #In & I4/mmm-D_{4h}^{17} #139 & tI2 & A6 & Pearson (Alloys) 310 + A 3.25127698 0.00000000 0.00000000 + B 0.00000000 3.25127698 0.00000000 + C 1.62563849 1.62563849 2.47350000 &END CELL &COORD - SCALED -In 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + SCALED + In 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4/mmm - &END - &END + CHECK_SYMMETRY 4/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_17_In - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_17_In2S3.inp b/tests/QS/regtest-sym-1/c_17_In2S3.inp index b5722dd0a8..48b2474c52 100644 --- a/tests/QS/regtest-sym-1/c_17_In2S3.inp +++ b/tests/QS/regtest-sym-1/c_17_In2S3.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_17_In2S3 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,65 +17,61 @@ &END DFT &SUBSYS &CELL -#beta In2S3 & I4_1/amd-D_{4h}^{19} #141 (ceh^4) & tI80 & Rampersadh et al., Phys - A 7.61720000 0.00000000 0.00000000 - B 0.00000000 7.61720000 0.00000000 - C 3.80860000 3.80860000 16.16535000 + #beta In2S3 & I4_1/amd-D_{4h}^{19} #141 (ceh^4) & tI80 & Rampersadh et al., Phys + A 7.61720000 0.00000000 0.00000000 + B 0.00000000 7.61720000 0.00000000 + C 3.80860000 3.80860000 16.16535000 &END CELL &COORD - SCALED -In 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 0.00000000 -0.50000000 1.00000000 3.80860000 0.00000000 16.16535000 -In 0.00000000 0.50000000 0.50000000 1.90430000 5.71290000 8.08267500 -In -0.50000000 -0.50000000 1.50000000 1.90430000 1.90430000 24.24802500 -In -0.33240000 -0.35250000 0.66480000 0.00000000 -0.15310572 10.74672468 -In -0.33240000 -0.81230000 1.66480000 3.80860000 0.15310572 26.91207468 -In -0.31230000 0.16760000 1.16480000 2.05740572 5.71290000 18.82939968 -In -0.85250000 -0.83240000 2.16480000 1.75119428 1.90430000 34.99474968 -In 0.33240000 -0.18770000 0.33520000 3.80860000 -0.15310572 5.41862532 -In 0.33240000 0.35250000 -0.66480000 0.00000000 0.15310572-10.74672468 -In 0.31230000 0.83240000 -0.16480000 1.75119428 5.71290000 -2.66404968 -In -0.14750000 -0.16760000 0.83520000 2.05740572 1.90430000 13.50130032 -In -0.20440000 0.04560000 0.40880000 0.00000000 1.90430000 6.60839508 -In -0.45440000 0.29560000 0.90880000 0.00000000 5.71290000 14.69107008 -In 0.20440000 -0.04560000 0.59120000 3.80860000 1.90430000 9.55695492 -In 0.45440000 0.70440000 0.09120000 3.80860000 5.71290000 1.47427992 -S -0.24570000 -0.26170000 0.49140000 0.00000000 -0.12187520 7.94365299 -S -0.24570000 -0.72970000 1.49140000 3.80860000 0.12187520 24.10900299 -S -0.22970000 0.25430000 0.99140000 2.02617520 5.71290000 16.02632799 -S -0.76170000 -0.74570000 1.99140000 1.78242480 1.90430000 32.19167799 -S 0.24570000 -0.27030000 0.50860000 3.80860000 -0.12187520 8.22169701 -S 0.24570000 0.26170000 -0.49140000 0.00000000 0.12187520 -7.94365299 -S 0.22970000 0.74570000 0.00860000 1.78242480 5.71290000 0.13902201 -S -0.23830000 -0.25430000 1.00860000 2.02617520 1.90430000 16.30437201 -S -0.08590000 -0.07990000 0.17180000 0.00000000 0.04570320 2.77720713 -S -0.08590000 -0.59190000 1.17180000 3.80860000 -0.04570320 18.94255713 -S -0.09190000 0.41410000 0.67180000 1.85859680 5.71290000 10.85988213 -S -0.57990000 -0.58590000 1.67180000 1.95000320 1.90430000 27.02523213 -S 0.08590000 -0.40810000 0.82820000 3.80860000 0.04570320 13.38814287 -S 0.08590000 0.07990000 -0.17180000 0.00000000 -0.04570320 -2.77720713 -S 0.09190000 0.58590000 0.32820000 1.95000320 5.71290000 5.30546787 -S -0.42010000 -0.41410000 1.32820000 1.85859680 1.90430000 21.47081787 -S -0.41640000 -0.38310000 0.83280000 0.00000000 0.25365276 13.46250348 -S -0.41640000 -0.94970000 1.83280000 3.80860000 -0.25365276 29.62785348 -S -0.44970000 0.08360000 1.33280000 1.65064724 5.71290000 21.54517848 -S -0.88310000 -0.91640000 2.33280000 2.15795276 1.90430000 37.71052848 -S 0.41640000 -0.05030000 0.16720000 3.80860000 0.25365276 2.70284652 -S 0.41640000 0.38310000 -0.83280000 0.00000000 -0.25365276-13.46250348 -S 0.44970000 0.91640000 -0.33280000 2.15795276 5.71290000 -5.37982848 -S -0.11690000 -0.08360000 0.66720000 1.65064724 1.90430000 10.78552152 + SCALED + In 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + In 0.00000000 -0.50000000 1.00000000 3.80860000 0.00000000 16.16535000 + In 0.00000000 0.50000000 0.50000000 1.90430000 5.71290000 8.08267500 + In -0.50000000 -0.50000000 1.50000000 1.90430000 1.90430000 24.24802500 + In -0.33240000 -0.35250000 0.66480000 0.00000000 -0.15310572 10.74672468 + In -0.33240000 -0.81230000 1.66480000 3.80860000 0.15310572 26.91207468 + In -0.31230000 0.16760000 1.16480000 2.05740572 5.71290000 18.82939968 + In -0.85250000 -0.83240000 2.16480000 1.75119428 1.90430000 34.99474968 + In 0.33240000 -0.18770000 0.33520000 3.80860000 -0.15310572 5.41862532 + In 0.33240000 0.35250000 -0.66480000 0.00000000 0.15310572-10.74672468 + In 0.31230000 0.83240000 -0.16480000 1.75119428 5.71290000 -2.66404968 + In -0.14750000 -0.16760000 0.83520000 2.05740572 1.90430000 13.50130032 + In -0.20440000 0.04560000 0.40880000 0.00000000 1.90430000 6.60839508 + In -0.45440000 0.29560000 0.90880000 0.00000000 5.71290000 14.69107008 + In 0.20440000 -0.04560000 0.59120000 3.80860000 1.90430000 9.55695492 + In 0.45440000 0.70440000 0.09120000 3.80860000 5.71290000 1.47427992 + S -0.24570000 -0.26170000 0.49140000 0.00000000 -0.12187520 7.94365299 + S -0.24570000 -0.72970000 1.49140000 3.80860000 0.12187520 24.10900299 + S -0.22970000 0.25430000 0.99140000 2.02617520 5.71290000 16.02632799 + S -0.76170000 -0.74570000 1.99140000 1.78242480 1.90430000 32.19167799 + S 0.24570000 -0.27030000 0.50860000 3.80860000 -0.12187520 8.22169701 + S 0.24570000 0.26170000 -0.49140000 0.00000000 0.12187520 -7.94365299 + S 0.22970000 0.74570000 0.00860000 1.78242480 5.71290000 0.13902201 + S -0.23830000 -0.25430000 1.00860000 2.02617520 1.90430000 16.30437201 + S -0.08590000 -0.07990000 0.17180000 0.00000000 0.04570320 2.77720713 + S -0.08590000 -0.59190000 1.17180000 3.80860000 -0.04570320 18.94255713 + S -0.09190000 0.41410000 0.67180000 1.85859680 5.71290000 10.85988213 + S -0.57990000 -0.58590000 1.67180000 1.95000320 1.90430000 27.02523213 + S 0.08590000 -0.40810000 0.82820000 3.80860000 0.04570320 13.38814287 + S 0.08590000 0.07990000 -0.17180000 0.00000000 -0.04570320 -2.77720713 + S 0.09190000 0.58590000 0.32820000 1.95000320 5.71290000 5.30546787 + S -0.42010000 -0.41410000 1.32820000 1.85859680 1.90430000 21.47081787 + S -0.41640000 -0.38310000 0.83280000 0.00000000 0.25365276 13.46250348 + S -0.41640000 -0.94970000 1.83280000 3.80860000 -0.25365276 29.62785348 + S -0.44970000 0.08360000 1.33280000 1.65064724 5.71290000 21.54517848 + S -0.88310000 -0.91640000 2.33280000 2.15795276 1.90430000 37.71052848 + S 0.41640000 -0.05030000 0.16720000 3.80860000 0.25365276 2.70284652 + S 0.41640000 0.38310000 -0.83280000 0.00000000 -0.25365276-13.46250348 + S 0.44970000 0.91640000 -0.33280000 2.15795276 5.71290000 -5.37982848 + S -0.11690000 -0.08360000 0.66720000 1.65064724 1.90430000 10.78552152 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4/mmm - &END - &END + CHECK_SYMMETRY 4/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_17_In2S3 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_17_Ir3Si.inp b/tests/QS/regtest-sym-1/c_17_Ir3Si.inp index 21ee54f1d3..1f03eae0e2 100644 --- a/tests/QS/regtest-sym-1/c_17_Ir3Si.inp +++ b/tests/QS/regtest-sym-1/c_17_Ir3Si.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_17_Ir3Si + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,33 +17,29 @@ &END DFT &SUBSYS &CELL -#Ir_3 Si & I4/mcm (#140) D_{4h}^{18} & tI16 & D0_c & Villars and Calvert, Pearson's Handbook IV 4125 - A 5.22200000 0.00000000 0.00000000 - B 0.00000000 5.22200000 0.00000000 - C 2.61100000 2.61100000 3.97700000 + #Ir_3 Si & I4/mcm (#140) D_{4h}^{18} & tI16 & D0_c & Villars and Calvert, Pearson's Handbook IV 4125 + A 5.22200000 0.00000000 0.00000000 + B 0.00000000 5.22200000 0.00000000 + C 2.61100000 2.61100000 3.97700000 &END CELL &COORD - SCALED -Si -0.25000000 -0.25000000 0.50000000 0.00000000 0.00000000 1.98850000 -Si 0.25000000 0.25000000 -0.50000000 0.00000000 0.00000000 -1.98850000 -Ir -0.25000000 0.25000000 0.50000000 0.00000000 2.61100000 1.98850000 -Ir 0.25000000 -0.25000000 0.50000000 2.61100000 0.00000000 1.98850000 -Ir 0.18500000 0.68500000 0.00000000 0.96607000 3.57707000 0.00000000 -Ir -0.18500000 0.31500000 0.00000000 -0.96607000 1.64493000 0.00000000 -Ir 0.31500000 0.18500000 0.00000000 1.64493000 0.96607000 0.00000000 -Ir 0.68500000 -0.18500000 0.00000000 3.57707000 -0.96607000 0.00000000 + SCALED + Si -0.25000000 -0.25000000 0.50000000 0.00000000 0.00000000 1.98850000 + Si 0.25000000 0.25000000 -0.50000000 0.00000000 0.00000000 -1.98850000 + Ir -0.25000000 0.25000000 0.50000000 0.00000000 2.61100000 1.98850000 + Ir 0.25000000 -0.25000000 0.50000000 2.61100000 0.00000000 1.98850000 + Ir 0.18500000 0.68500000 0.00000000 0.96607000 3.57707000 0.00000000 + Ir -0.18500000 0.31500000 0.00000000 -0.96607000 1.64493000 0.00000000 + Ir 0.31500000 0.18500000 0.00000000 1.64493000 0.96607000 0.00000000 + Ir 0.68500000 -0.18500000 0.00000000 3.57707000 -0.96607000 0.00000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4/mmm - &END - &END + CHECK_SYMMETRY 4/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_17_Ir3Si - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_17_Mn12Th.inp b/tests/QS/regtest-sym-1/c_17_Mn12Th.inp index 7c10ba344b..385195489e 100644 --- a/tests/QS/regtest-sym-1/c_17_Mn12Th.inp +++ b/tests/QS/regtest-sym-1/c_17_Mn12Th.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_17_Mn12Th + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,39 +17,35 @@ &END DFT &SUBSYS &CELL -#Mn_{12} Th & I4/mmm & D_{4h}^{17} & #139 & tI26 & D2_b - A 8.74000000 0.00000000 0.00000000 - B 0.00000000 8.74000000 0.00000000 - C 4.37000000 4.37000000 2.47500000 + #Mn_{12} Th & I4/mmm & D_{4h}^{17} & #139 & tI26 & D2_b + A 8.74000000 0.00000000 0.00000000 + B 0.00000000 8.74000000 0.00000000 + C 4.37000000 4.37000000 2.47500000 &END CELL &COORD - SCALED -#replace Th by Zr -Zr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Mn 0.00000000 0.00000000 0.50000000 2.18500000 2.18500000 1.23750000 -Mn -0.50000000 0.00000000 0.50000000 -2.18500000 2.18500000 1.23750000 -Mn 0.00000000 -0.50000000 0.50000000 2.18500000 -2.18500000 1.23750000 -Mn 0.50000000 0.50000000 -0.50000000 2.18500000 2.18500000 -1.23750000 -Mn 0.36100000 0.00000000 0.00000000 3.15514000 0.00000000 0.00000000 -Mn -0.36100000 0.00000000 0.00000000 -3.15514000 0.00000000 0.00000000 -Mn 0.00000000 0.36100000 0.00000000 0.00000000 3.15514000 0.00000000 -Mn 0.00000000 -0.36100000 0.00000000 0.00000000 -3.15514000 0.00000000 -Mn 0.27700000 0.50000000 0.00000000 2.42098000 4.37000000 0.00000000 -Mn -0.27700000 0.50000000 0.00000000 -2.42098000 4.37000000 0.00000000 -Mn 0.50000000 0.27700000 0.00000000 4.37000000 2.42098000 0.00000000 -Mn 0.50000000 -0.27700000 0.00000000 4.37000000 -2.42098000 0.00000000 + SCALED + #replace Th by Zr + Zr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Mn 0.00000000 0.00000000 0.50000000 2.18500000 2.18500000 1.23750000 + Mn -0.50000000 0.00000000 0.50000000 -2.18500000 2.18500000 1.23750000 + Mn 0.00000000 -0.50000000 0.50000000 2.18500000 -2.18500000 1.23750000 + Mn 0.50000000 0.50000000 -0.50000000 2.18500000 2.18500000 -1.23750000 + Mn 0.36100000 0.00000000 0.00000000 3.15514000 0.00000000 0.00000000 + Mn -0.36100000 0.00000000 0.00000000 -3.15514000 0.00000000 0.00000000 + Mn 0.00000000 0.36100000 0.00000000 0.00000000 3.15514000 0.00000000 + Mn 0.00000000 -0.36100000 0.00000000 0.00000000 -3.15514000 0.00000000 + Mn 0.27700000 0.50000000 0.00000000 2.42098000 4.37000000 0.00000000 + Mn -0.27700000 0.50000000 0.00000000 -2.42098000 4.37000000 0.00000000 + Mn 0.50000000 0.27700000 0.00000000 4.37000000 2.42098000 0.00000000 + Mn 0.50000000 -0.27700000 0.00000000 4.37000000 -2.42098000 0.00000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4/mmm - &END - &END + CHECK_SYMMETRY 4/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_17_Mn12Th - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_17_Mn3O4.inp b/tests/QS/regtest-sym-1/c_17_Mn3O4.inp index 3220f74a4f..d905384a50 100644 --- a/tests/QS/regtest-sym-1/c_17_Mn3O4.inp +++ b/tests/QS/regtest-sym-1/c_17_Mn3O4.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_17_Mn3O4 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,39 +17,35 @@ &END DFT &SUBSYS &CELL -#Mn_3 O_4 & I4_1/amd-D_{4h}^{19} #141 (adh) & tI28 & Pearsons Handbook IV 4347 - A 5.75000000 0.00000000 0.00000000 - B 0.00000000 5.75000000 0.00000000 - C 2.87500000 2.87500000 4.71000000 + #Mn_3 O_4 & I4_1/amd-D_{4h}^{19} #141 (adh) & tI28 & Pearsons Handbook IV 4347 + A 5.75000000 0.00000000 0.00000000 + B 0.00000000 5.75000000 0.00000000 + C 2.87500000 2.87500000 4.71000000 &END CELL &COORD - SCALED -Mn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Mn -0.25000000 0.25000000 0.50000000 0.00000000 2.87500000 2.35500000 -Mn 0.37500000 -0.37500000 0.25000000 2.87500000 -1.43750000 1.17750000 -Mn 0.37500000 0.12500000 0.25000000 2.87500000 1.43750000 1.17750000 -Mn -0.12500000 -0.37500000 -0.25000000 -1.43750000 -2.87500000 -1.17750000 -Mn 0.37500000 -0.37500000 -0.25000000 1.43750000 -2.87500000 -1.17750000 -O -0.37700000 -0.12800000 -0.24600000 -2.87500000 -1.44325000 -1.15866000 -O -0.37700000 0.37400000 0.75400000 0.00000000 4.31825000 3.55134000 -O 0.12400000 -0.12700000 0.25400000 1.44325000 0.00000000 1.19634000 -O -0.37800000 -0.12700000 0.25400000 -1.44325000 0.00000000 1.19634000 -O 0.12700000 -0.12400000 -0.25400000 0.00000000 -1.44325000 -1.19634000 -O 0.12700000 0.37800000 -0.25400000 0.00000000 1.44325000 -1.19634000 -O -0.37400000 0.37700000 0.24600000 -1.44325000 2.87500000 1.15866000 -O 0.12800000 0.37700000 0.24600000 1.44325000 2.87500000 1.15866000 + SCALED + Mn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Mn -0.25000000 0.25000000 0.50000000 0.00000000 2.87500000 2.35500000 + Mn 0.37500000 -0.37500000 0.25000000 2.87500000 -1.43750000 1.17750000 + Mn 0.37500000 0.12500000 0.25000000 2.87500000 1.43750000 1.17750000 + Mn -0.12500000 -0.37500000 -0.25000000 -1.43750000 -2.87500000 -1.17750000 + Mn 0.37500000 -0.37500000 -0.25000000 1.43750000 -2.87500000 -1.17750000 + O -0.37700000 -0.12800000 -0.24600000 -2.87500000 -1.44325000 -1.15866000 + O -0.37700000 0.37400000 0.75400000 0.00000000 4.31825000 3.55134000 + O 0.12400000 -0.12700000 0.25400000 1.44325000 0.00000000 1.19634000 + O -0.37800000 -0.12700000 0.25400000 -1.44325000 0.00000000 1.19634000 + O 0.12700000 -0.12400000 -0.25400000 0.00000000 -1.44325000 -1.19634000 + O 0.12700000 0.37800000 -0.25400000 0.00000000 1.44325000 -1.19634000 + O -0.37400000 0.37700000 0.24600000 -1.44325000 2.87500000 1.15866000 + O 0.12800000 0.37700000 0.24600000 1.44325000 2.87500000 1.15866000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4/mmm - &END - &END + CHECK_SYMMETRY 4/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_17_Mn3O4 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_17_MoB.inp b/tests/QS/regtest-sym-1/c_17_MoB.inp index 97326abe48..28b3e92944 100644 --- a/tests/QS/regtest-sym-1/c_17_MoB.inp +++ b/tests/QS/regtest-sym-1/c_17_MoB.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_17_MoB + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,33 +17,29 @@ &END DFT &SUBSYS &CELL -#BMo & I4_1/amd (#141, D^{19}_{4h}) & B_g & tI16 - A 3.10500000 0.00000000 0.00000000 - B 0.00000000 3.10500000 0.00000000 - C 1.55250000 1.55250000 8.48500000 + #BMo & I4_1/amd (#141, D^{19}_{4h}) & B_g & tI16 + A 3.10500000 0.00000000 0.00000000 + B 0.00000000 3.10500000 0.00000000 + C 1.55250000 1.55250000 8.48500000 &END CELL &COORD - SCALED -B -0.35200000 -0.35200000 0.70400000 0.00000000 0.00000000 5.97344000 -B -0.60200000 -0.10200000 0.20400000 -1.55250000 0.00000000 1.73094000 -B 0.10200000 -0.39800000 0.79600000 1.55250000 0.00000000 6.75406000 -B 0.35200000 0.35200000 0.29600000 1.55250000 1.55250000 2.51156000 -Mo -0.19600000 -0.19600000 0.39200000 0.00000000 0.00000000 3.32612000 -Mo -0.44600000 0.05400000 0.89200000 0.00000000 1.55250000 7.56862000 -Mo -0.05400000 -0.55400000 0.10800000 0.00000000 -1.55250000 0.91638000 -Mo 0.19600000 0.19600000 0.60800000 1.55250000 1.55250000 5.15888000 + SCALED + B -0.35200000 -0.35200000 0.70400000 0.00000000 0.00000000 5.97344000 + B -0.60200000 -0.10200000 0.20400000 -1.55250000 0.00000000 1.73094000 + B 0.10200000 -0.39800000 0.79600000 1.55250000 0.00000000 6.75406000 + B 0.35200000 0.35200000 0.29600000 1.55250000 1.55250000 2.51156000 + Mo -0.19600000 -0.19600000 0.39200000 0.00000000 0.00000000 3.32612000 + Mo -0.44600000 0.05400000 0.89200000 0.00000000 1.55250000 7.56862000 + Mo -0.05400000 -0.55400000 0.10800000 0.00000000 -1.55250000 0.91638000 + Mo 0.19600000 0.19600000 0.60800000 1.55250000 1.55250000 5.15888000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4/mmm - &END - &END + CHECK_SYMMETRY 4/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_17_MoB - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_17_MoSi2.inp b/tests/QS/regtest-sym-1/c_17_MoSi2.inp index 057f4c2a97..1bc3078cf7 100644 --- a/tests/QS/regtest-sym-1/c_17_MoSi2.inp +++ b/tests/QS/regtest-sym-1/c_17_MoSi2.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_17_MoSi2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,28 +17,24 @@ &END DFT &SUBSYS &CELL -#C11_b & MoSi_2 & I4/mmm & D_{4h}^{17} & #139 & tI6 & Pearson's Alloys, pp. 589- - A 3.20300000 0.00000000 0.00000000 - B 0.00000000 3.20300000 0.00000000 - C 1.60150000 1.60150000 3.92750000 + #C11_b & MoSi_2 & I4/mmm & D_{4h}^{17} & #139 & tI6 & Pearson's Alloys, pp. 589- + A 3.20300000 0.00000000 0.00000000 + B 0.00000000 3.20300000 0.00000000 + C 1.60150000 1.60150000 3.92750000 &END CELL &COORD - SCALED -Mo 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 0.33333333 0.33333333 0.33333333 1.60149998 1.60149998 1.30916665 -Si -0.33333333 -0.33333333 -0.33333333 -1.60149998 -1.60149998 -1.30916665 + SCALED + Mo 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Si 0.33333333 0.33333333 0.33333333 1.60149998 1.60149998 1.30916665 + Si -0.33333333 -0.33333333 -0.33333333 -1.60149998 -1.60149998 -1.30916665 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4/mmm - &END - &END + CHECK_SYMMETRY 4/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_17_MoSi2 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_17_N2.inp b/tests/QS/regtest-sym-1/c_17_N2.inp index e0f74a3bcf..961a2fd5c0 100644 --- a/tests/QS/regtest-sym-1/c_17_N2.inp +++ b/tests/QS/regtest-sym-1/c_17_N2.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_17_N2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,29 +17,25 @@ &END DFT &SUBSYS &CELL -#N_2 (gamma) & P4_2/mnm-D_{4h}^{14} & tP4 & Donohue, pp. 287-9 - A 3.95700000 0.00000000 0.00000000 - B 0.00000000 3.95700000 0.00000000 - C 0.00000000 0.00000000 5.10900000 + #N_2 (gamma) & P4_2/mnm-D_{4h}^{14} & tP4 & Donohue, pp. 287-9 + A 3.95700000 0.00000000 0.00000000 + B 0.00000000 3.95700000 0.00000000 + C 0.00000000 0.00000000 5.10900000 &END CELL &COORD - SCALED -N 0.09800000 0.09800000 0.00000000 0.38778600 0.38778600 0.00000000 -N -0.09800000 -0.09800000 0.00000000 -0.38778600 -0.38778600 0.00000000 -N 0.40200000 0.59800000 0.50000000 1.59071400 2.36628600 2.55450000 -N 0.59800000 0.40200000 0.50000000 2.36628600 1.59071400 2.55450000 + SCALED + N 0.09800000 0.09800000 0.00000000 0.38778600 0.38778600 0.00000000 + N -0.09800000 -0.09800000 0.00000000 -0.38778600 -0.38778600 0.00000000 + N 0.40200000 0.59800000 0.50000000 1.59071400 2.36628600 2.55450000 + N 0.59800000 0.40200000 0.50000000 2.36628600 1.59071400 2.55450000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4/mmm - &END - &END + CHECK_SYMMETRY 4/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_17_N2 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_17_NbNi8.inp b/tests/QS/regtest-sym-1/c_17_NbNi8.inp index 19face9c78..915a7551f0 100644 --- a/tests/QS/regtest-sym-1/c_17_NbNi8.inp +++ b/tests/QS/regtest-sym-1/c_17_NbNi8.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT c_17_NbNi8 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -5,7 +10,7 @@ &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -13,34 +18,30 @@ &END DFT &SUBSYS &CELL -#NbNi_8 & I4/mmm-D_{4h}^{17} #139 (ahi) & tI18 & Pearson "Metals and Alloys" pp - A -3.73352380 3.73352380 1.76000000 - B 3.73352380 -3.73352380 1.76000000 - C 3.73352380 3.73352380 -1.76000000 + #NbNi_8 & I4/mmm-D_{4h}^{17} #139 (ahi) & tI18 & Pearson "Metals and Alloys" pp + A -3.73352380 3.73352380 1.76000000 + B 3.73352380 -3.73352380 1.76000000 + C 3.73352380 3.73352380 -1.76000000 &END CELL &COORD - SCALED -Nb 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 0.33333333 0.33333333 0.66666667 2.48901587 2.48901587 0.00000000 -Ni -0.33333333 -0.33333333 -0.66666667 -2.48901587 -2.48901587 0.00000000 -Ni 0.33333333 -0.33333333 0.00000000 -2.48901587 2.48901587 0.00000000 -Ni -0.33333333 0.33333333 0.00000000 2.48901587 -2.48901587 0.00000000 -Ni 0.00000000 0.33333333 0.33333333 2.48901587 0.00000000 0.00000000 -Ni 0.00000000 -0.33333333 -0.33333333 -2.48901587 0.00000000 0.00000000 -Ni 0.33333333 0.00000000 0.33333333 0.00000000 2.48901587 0.00000000 -Ni -0.33333333 0.00000000 -0.33333333 0.00000000 -2.48901587 0.00000000 + SCALED + Nb 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Ni 0.33333333 0.33333333 0.66666667 2.48901587 2.48901587 0.00000000 + Ni -0.33333333 -0.33333333 -0.66666667 -2.48901587 -2.48901587 0.00000000 + Ni 0.33333333 -0.33333333 0.00000000 -2.48901587 2.48901587 0.00000000 + Ni -0.33333333 0.33333333 0.00000000 2.48901587 -2.48901587 0.00000000 + Ni 0.00000000 0.33333333 0.33333333 2.48901587 0.00000000 0.00000000 + Ni 0.00000000 -0.33333333 -0.33333333 -2.48901587 0.00000000 0.00000000 + Ni 0.33333333 0.00000000 0.33333333 0.00000000 2.48901587 0.00000000 + Ni -0.33333333 0.00000000 -0.33333333 0.00000000 -2.48901587 0.00000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4/mmm - &END - &END + CHECK_SYMMETRY 4/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_17_NbNi8 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_17_NbP.inp b/tests/QS/regtest-sym-1/c_17_NbP.inp index f2c82d6507..09cc55e8b7 100644 --- a/tests/QS/regtest-sym-1/c_17_NbP.inp +++ b/tests/QS/regtest-sym-1/c_17_NbP.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_17_NbP + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,29 +17,25 @@ &END DFT &SUBSYS &CELL -#NbP & I4_1/amd (#141) & tI8 & "40" - A 3.32500000 .00000000 .00000000 - B .00000000 3.32500000 .00000000 - C 1.66250000 1.66250000 5.69000000 + #NbP & I4_1/amd (#141) & tI8 & "40" + A 3.32500000 .00000000 .00000000 + B .00000000 3.32500000 .00000000 + C 1.66250000 1.66250000 5.69000000 &END CELL &COORD - SCALED -Nb -.12500000 .62500000 .25000000 .00000000 2.49375000 1.42250000 -Nb -.87500000 -.62500000 1.75000000 .00000000 .83125000 9.95750000 -P -.37500000 -.12500000 .75000000 .00000000 .83125000 4.26750000 -P -.62500000 .12500000 1.25000000 .00000000 2.49375000 7.11250000 + SCALED + Nb -.12500000 .62500000 .25000000 .00000000 2.49375000 1.42250000 + Nb -.87500000 -.62500000 1.75000000 .00000000 .83125000 9.95750000 + P -.37500000 -.12500000 .75000000 .00000000 .83125000 4.26750000 + P -.62500000 .12500000 1.25000000 .00000000 2.49375000 7.11250000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4/mmm - &END - &END + CHECK_SYMMETRY 4/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_17_NbP - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_17_PPr4.inp b/tests/QS/regtest-sym-1/c_17_PPr4.inp index 5c08bf426c..5a0d2490da 100644 --- a/tests/QS/regtest-sym-1/c_17_PPr4.inp +++ b/tests/QS/regtest-sym-1/c_17_PPr4.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_17_PPr4 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,74 +17,70 @@ &END DFT &SUBSYS &CELL -#PPrS_4 & I4/acd (#142) D_{4h}^{20} & tI96 & Pearson's Handbook - A 10.91400000 0.00000000 0.00000000 - B 0.00000000 10.91400000 0.00000000 - C 5.45700000 5.45700000 9.68050000 + #PPrS_4 & I4/acd (#142) D_{4h}^{20} & tI96 & Pearson's Handbook + A 10.91400000 0.00000000 0.00000000 + B 0.00000000 10.91400000 0.00000000 + C 5.45700000 5.45700000 9.68050000 &END CELL &COORD - SCALED -#replace Pr by Nb -Nb -0.37500000 -0.12500000 -0.25000000 -5.45700000 -2.72850000 -2.42012500 -Nb 0.37500000 0.12500000 0.25000000 5.45700000 2.72850000 2.42012500 -Nb -0.12500000 -0.37500000 0.25000000 0.00000000 -2.72850000 2.42012500 -Nb 0.12500000 0.37500000 -0.25000000 0.00000000 2.72850000 -2.42012500 -Nb 0.37500000 -0.37500000 0.25000000 5.45700000 -2.72850000 2.42012500 -Nb 0.12500000 -0.12500000 -0.25000000 0.00000000 -2.72850000 -2.42012500 -Nb -0.37500000 0.37500000 -0.25000000 -5.45700000 2.72850000 -2.42012500 -Nb -0.12500000 0.12500000 0.25000000 0.00000000 2.72850000 2.42012500 -P -0.25000000 -0.28750000 0.00000000 -2.72850000 -3.13777500 0.00000000 -P 0.25000000 -0.21250000 0.00000000 2.72850000 -2.31922500 0.00000000 -P 0.28750000 0.25000000 0.50000000 5.86627500 5.45700000 4.84025000 -P 0.21250000 -0.25000000 0.50000000 5.04772500 0.00000000 4.84025000 -P 0.25000000 0.28750000 0.00000000 2.72850000 3.13777500 0.00000000 -P -0.25000000 0.21250000 0.00000000 -2.72850000 2.31922500 0.00000000 -P -0.28750000 -0.25000000 0.50000000 -0.40927500 0.00000000 4.84025000 -P -0.21250000 0.25000000 0.50000000 0.40927500 5.45700000 4.84025000 -S -0.16510000 -0.09360000 -0.17340000 -2.74814520 -1.96779420 -1.67859870 -S 0.33850000 -0.23300000 -0.17340000 2.74814520 -3.48920580 -1.67859870 -S 0.26700000 0.33490000 0.32660000 4.69629420 5.43735480 3.16165130 -S 0.40640000 -0.16150000 0.32660000 6.21770580 0.01964520 3.16165130 -S -0.33490000 -0.26700000 0.17340000 -2.70885480 -1.96779420 1.67859870 -S 0.16150000 -0.40640000 0.17340000 2.70885480 -3.48920580 1.67859870 -S 0.23300000 -0.33850000 -0.32660000 0.76070580 -5.47664520 -3.16165130 -S 0.09360000 0.16510000 -0.32660000 -0.76070580 0.01964520 -3.16165130 -S 0.16510000 0.09360000 0.17340000 2.74814520 1.96779420 1.67859870 -S -0.33850000 0.23300000 0.17340000 -2.74814520 3.48920580 1.67859870 -S -0.26700000 -0.33490000 -0.32660000 -4.69629420 -5.43735480 -3.16165130 -S -0.40640000 0.16150000 -0.32660000 -6.21770580 -0.01964520 -3.16165130 -S 0.33490000 0.26700000 -0.17340000 2.70885480 1.96779420 -1.67859870 -S -0.16150000 0.40640000 -0.17340000 -2.70885480 3.48920580 -1.67859870 -S -0.23300000 0.33850000 0.32660000 -0.76070580 5.47664520 3.16165130 -S -0.09360000 -0.16510000 0.32660000 0.76070580 -0.01964520 3.16165130 -S -0.41020000 -0.39080000 0.00500000 -4.44963780 -4.23790620 0.04840250 -S 0.40520000 -0.11420000 0.00500000 4.44963780 -1.21909380 0.04840250 -S 0.38580000 0.08980000 -0.49500000 1.50940620 -1.72113780 -4.79184750 -S 0.10920000 -0.09480000 -0.49500000 -1.50940620 -3.73586220 -4.79184750 -S -0.08980000 -0.38580000 -0.00500000 -1.00736220 -4.23790620 -0.04840250 -S 0.09480000 -0.10920000 -0.00500000 1.00736220 -1.21909380 -0.04840250 -S 0.11420000 -0.40520000 0.49500000 3.94759380 -1.72113780 4.79184750 -S 0.39080000 0.41020000 0.49500000 6.96640620 7.17813780 4.79184750 -S 0.41020000 0.39080000 -0.00500000 4.44963780 4.23790620 -0.04840250 -S -0.40520000 0.11420000 -0.00500000 -4.44963780 1.21909380 -0.04840250 -S -0.38580000 -0.08980000 0.49500000 -1.50940620 1.72113780 4.79184750 -S -0.10920000 0.09480000 0.49500000 1.50940620 3.73586220 4.79184750 -S 0.08980000 0.38580000 0.00500000 1.00736220 4.23790620 0.04840250 -S -0.09480000 0.10920000 0.00500000 -1.00736220 1.21909380 0.04840250 -S -0.11420000 0.40520000 -0.49500000 -3.94759380 1.72113780 -4.79184750 -S -0.39080000 -0.41020000 -0.49500000 -6.96640620 -7.17813780 -4.79184750 + SCALED + #replace Pr by Nb + Nb -0.37500000 -0.12500000 -0.25000000 -5.45700000 -2.72850000 -2.42012500 + Nb 0.37500000 0.12500000 0.25000000 5.45700000 2.72850000 2.42012500 + Nb -0.12500000 -0.37500000 0.25000000 0.00000000 -2.72850000 2.42012500 + Nb 0.12500000 0.37500000 -0.25000000 0.00000000 2.72850000 -2.42012500 + Nb 0.37500000 -0.37500000 0.25000000 5.45700000 -2.72850000 2.42012500 + Nb 0.12500000 -0.12500000 -0.25000000 0.00000000 -2.72850000 -2.42012500 + Nb -0.37500000 0.37500000 -0.25000000 -5.45700000 2.72850000 -2.42012500 + Nb -0.12500000 0.12500000 0.25000000 0.00000000 2.72850000 2.42012500 + P -0.25000000 -0.28750000 0.00000000 -2.72850000 -3.13777500 0.00000000 + P 0.25000000 -0.21250000 0.00000000 2.72850000 -2.31922500 0.00000000 + P 0.28750000 0.25000000 0.50000000 5.86627500 5.45700000 4.84025000 + P 0.21250000 -0.25000000 0.50000000 5.04772500 0.00000000 4.84025000 + P 0.25000000 0.28750000 0.00000000 2.72850000 3.13777500 0.00000000 + P -0.25000000 0.21250000 0.00000000 -2.72850000 2.31922500 0.00000000 + P -0.28750000 -0.25000000 0.50000000 -0.40927500 0.00000000 4.84025000 + P -0.21250000 0.25000000 0.50000000 0.40927500 5.45700000 4.84025000 + S -0.16510000 -0.09360000 -0.17340000 -2.74814520 -1.96779420 -1.67859870 + S 0.33850000 -0.23300000 -0.17340000 2.74814520 -3.48920580 -1.67859870 + S 0.26700000 0.33490000 0.32660000 4.69629420 5.43735480 3.16165130 + S 0.40640000 -0.16150000 0.32660000 6.21770580 0.01964520 3.16165130 + S -0.33490000 -0.26700000 0.17340000 -2.70885480 -1.96779420 1.67859870 + S 0.16150000 -0.40640000 0.17340000 2.70885480 -3.48920580 1.67859870 + S 0.23300000 -0.33850000 -0.32660000 0.76070580 -5.47664520 -3.16165130 + S 0.09360000 0.16510000 -0.32660000 -0.76070580 0.01964520 -3.16165130 + S 0.16510000 0.09360000 0.17340000 2.74814520 1.96779420 1.67859870 + S -0.33850000 0.23300000 0.17340000 -2.74814520 3.48920580 1.67859870 + S -0.26700000 -0.33490000 -0.32660000 -4.69629420 -5.43735480 -3.16165130 + S -0.40640000 0.16150000 -0.32660000 -6.21770580 -0.01964520 -3.16165130 + S 0.33490000 0.26700000 -0.17340000 2.70885480 1.96779420 -1.67859870 + S -0.16150000 0.40640000 -0.17340000 -2.70885480 3.48920580 -1.67859870 + S -0.23300000 0.33850000 0.32660000 -0.76070580 5.47664520 3.16165130 + S -0.09360000 -0.16510000 0.32660000 0.76070580 -0.01964520 3.16165130 + S -0.41020000 -0.39080000 0.00500000 -4.44963780 -4.23790620 0.04840250 + S 0.40520000 -0.11420000 0.00500000 4.44963780 -1.21909380 0.04840250 + S 0.38580000 0.08980000 -0.49500000 1.50940620 -1.72113780 -4.79184750 + S 0.10920000 -0.09480000 -0.49500000 -1.50940620 -3.73586220 -4.79184750 + S -0.08980000 -0.38580000 -0.00500000 -1.00736220 -4.23790620 -0.04840250 + S 0.09480000 -0.10920000 -0.00500000 1.00736220 -1.21909380 -0.04840250 + S 0.11420000 -0.40520000 0.49500000 3.94759380 -1.72113780 4.79184750 + S 0.39080000 0.41020000 0.49500000 6.96640620 7.17813780 4.79184750 + S 0.41020000 0.39080000 -0.00500000 4.44963780 4.23790620 -0.04840250 + S -0.40520000 0.11420000 -0.00500000 -4.44963780 1.21909380 -0.04840250 + S -0.38580000 -0.08980000 0.49500000 -1.50940620 1.72113780 4.79184750 + S -0.10920000 0.09480000 0.49500000 1.50940620 3.73586220 4.79184750 + S 0.08980000 0.38580000 0.00500000 1.00736220 4.23790620 0.04840250 + S -0.09480000 0.10920000 0.00500000 -1.00736220 1.21909380 0.04840250 + S -0.11420000 0.40520000 -0.49500000 -3.94759380 1.72113780 -4.79184750 + S -0.39080000 -0.41020000 -0.49500000 -6.96640620 -7.17813780 -4.79184750 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4/mmm - &END - &END + CHECK_SYMMETRY 4/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_17_PPr4 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_17_PbO.inp b/tests/QS/regtest-sym-1/c_17_PbO.inp index 100d0b2e50..126ba6d8f8 100644 --- a/tests/QS/regtest-sym-1/c_17_PbO.inp +++ b/tests/QS/regtest-sym-1/c_17_PbO.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_17_PbO + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,29 +17,25 @@ &END DFT &SUBSYS &CELL -#Pb O & P4/nmm & #129 & tP4 & B10 - A 3.99980000 .00000000 .00000000 - B .00000000 3.99980000 .00000000 - C .00000000 .00000000 5.06540000 + #Pb O & P4/nmm & #129 & tP4 & B10 + A 3.99980000 .00000000 .00000000 + B .00000000 3.99980000 .00000000 + C .00000000 .00000000 5.06540000 &END CELL &COORD - SCALED -O .25000000 .75000000 .00000000 .99995000 2.99985000 .00000000 -O .75000000 .25000000 .00000000 2.99985000 .99995000 .00000000 -Pb .25000000 .25000000 .23420006 .99995000 .99995000 1.18631700 -Pb .75000000 .75000000 -.23420006 2.99985000 2.99985000 -1.18631700 + SCALED + O .25000000 .75000000 .00000000 .99995000 2.99985000 .00000000 + O .75000000 .25000000 .00000000 2.99985000 .99995000 .00000000 + Pb .25000000 .25000000 .23420006 .99995000 .99995000 1.18631700 + Pb .75000000 .75000000 -.23420006 2.99985000 2.99985000 -1.18631700 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4/mmm - &END - &END + CHECK_SYMMETRY 4/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_17_PbO - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_17_aPa.inp b/tests/QS/regtest-sym-1/c_17_aPa.inp index 91aeaa29c8..cf445ea903 100644 --- a/tests/QS/regtest-sym-1/c_17_aPa.inp +++ b/tests/QS/regtest-sym-1/c_17_aPa.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_17_aPa + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,27 +17,23 @@ &END DFT &SUBSYS &CELL -#Pa & I4/mmm-D_{4h}^{17} #139 & tI2 & A_a & Pearson (Alloys) 562 - A 3.92500000 0.00000000 0.00000000 - B 0.00000000 3.92500000 0.00000000 - C 1.96250000 1.96250000 1.61900000 + #Pa & I4/mmm-D_{4h}^{17} #139 & tI2 & A_a & Pearson (Alloys) 562 + A 3.92500000 0.00000000 0.00000000 + B 0.00000000 3.92500000 0.00000000 + C 1.96250000 1.96250000 1.61900000 &END CELL &COORD - SCALED -#replace Pa by Ti -Ti 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + SCALED + #replace Pa by Ti + Ti 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4/mmm - &END - &END + CHECK_SYMMETRY 4/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_17_aPa - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_17_anatase.inp b/tests/QS/regtest-sym-1/c_17_anatase.inp index fe9e567efb..83dc5a9c15 100644 --- a/tests/QS/regtest-sym-1/c_17_anatase.inp +++ b/tests/QS/regtest-sym-1/c_17_anatase.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_17_anatase + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,31 +17,27 @@ &END DFT &SUBSYS &CELL -#TiO_2 (Anatase) & I4_1/amd -- D_{4h}^{19} (#141) & tI6 & C5 & Horn et al., Z. - A 3.78420000 0.00000000 0.00000000 - B 0.00000000 3.78420000 0.00000000 - C 1.89210000 1.89210000 4.75730000 + #TiO_2 (Anatase) & I4_1/amd -- D_{4h}^{19} (#141) & tI6 & C5 & Horn et al., Z. + A 3.78420000 0.00000000 0.00000000 + B 0.00000000 3.78420000 0.00000000 + C 1.89210000 1.89210000 4.75730000 &END CELL &COORD - SCALED -Ti -0.12500000 0.62500000 0.25000000 0.00000000 2.83815000 1.18932500 -Ti 0.12500000 0.37500000 0.75000000 1.89210000 2.83815000 3.56797500 -O -0.08310000 0.16690000 0.16620000 0.00000000 0.94605000 0.79066326 -O -0.33310000 0.41690000 0.66620000 0.00000000 2.83815000 3.16931326 -O 0.08310000 -0.16690000 0.83380000 1.89210000 0.94605000 3.96663674 -O 0.33310000 0.58310000 0.33380000 1.89210000 2.83815000 1.58798674 + SCALED + Ti -0.12500000 0.62500000 0.25000000 0.00000000 2.83815000 1.18932500 + Ti 0.12500000 0.37500000 0.75000000 1.89210000 2.83815000 3.56797500 + O -0.08310000 0.16690000 0.16620000 0.00000000 0.94605000 0.79066326 + O -0.33310000 0.41690000 0.66620000 0.00000000 2.83815000 3.16931326 + O 0.08310000 -0.16690000 0.83380000 1.89210000 0.94605000 3.96663674 + O 0.33310000 0.58310000 0.33380000 1.89210000 2.83815000 1.58798674 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4/mmm - &END - &END + CHECK_SYMMETRY 4/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_17_anatase - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_17_bBeO.inp b/tests/QS/regtest-sym-1/c_17_bBeO.inp index 548389382b..2406c1893b 100644 --- a/tests/QS/regtest-sym-1/c_17_bBeO.inp +++ b/tests/QS/regtest-sym-1/c_17_bBeO.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_17_bBeO + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,33 +17,29 @@ &END DFT &SUBSYS &CELL -#beta-BeO & tP8 & P4_2/mnm - D_{4h}^{14} #136 (fg) & D. K. Smith et al., Acta Cryst. 18, 393 (1965) - A 4.75000000 0.00000000 0.00000000 - B 0.00000000 4.75000000 0.00000000 - C 0.00000000 0.00000000 2.74000000 + #beta-BeO & tP8 & P4_2/mnm - D_{4h}^{14} #136 (fg) & D. K. Smith et al., Acta Cryst. 18, 393 (1965) + A 4.75000000 0.00000000 0.00000000 + B 0.00000000 4.75000000 0.00000000 + C 0.00000000 0.00000000 2.74000000 &END CELL &COORD - SCALED -O 0.33600000 0.33600000 0.00000000 1.59600000 1.59600000 0.00000000 -O -0.33600000 -0.33600000 0.00000000 -1.59600000 -1.59600000 0.00000000 -O 0.16400000 0.83600000 0.50000000 0.77900000 3.97100000 1.37000000 -O 0.83600000 0.16400000 0.50000000 3.97100000 0.77900000 1.37000000 -Be 0.31000000 -0.31000000 0.00000000 1.47250000 -1.47250000 0.00000000 -Be -0.31000000 0.31000000 0.00000000 -1.47250000 1.47250000 0.00000000 -Be 0.81000000 0.81000000 0.50000000 3.84750000 3.84750000 1.37000000 -Be 0.19000000 0.19000000 0.50000000 0.90250000 0.90250000 1.37000000 + SCALED + O 0.33600000 0.33600000 0.00000000 1.59600000 1.59600000 0.00000000 + O -0.33600000 -0.33600000 0.00000000 -1.59600000 -1.59600000 0.00000000 + O 0.16400000 0.83600000 0.50000000 0.77900000 3.97100000 1.37000000 + O 0.83600000 0.16400000 0.50000000 3.97100000 0.77900000 1.37000000 + Be 0.31000000 -0.31000000 0.00000000 1.47250000 -1.47250000 0.00000000 + Be -0.31000000 0.31000000 0.00000000 -1.47250000 1.47250000 0.00000000 + Be 0.81000000 0.81000000 0.50000000 3.84750000 3.84750000 1.37000000 + Be 0.19000000 0.19000000 0.50000000 0.90250000 0.90250000 1.37000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4/mmm - &END - &END + CHECK_SYMMETRY 4/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_17_bBeO - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_17_bNp.inp b/tests/QS/regtest-sym-1/c_17_bNp.inp index a7812a42fb..560c192d2c 100644 --- a/tests/QS/regtest-sym-1/c_17_bNp.inp +++ b/tests/QS/regtest-sym-1/c_17_bNp.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_17_bNp + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,30 +17,26 @@ &END DFT &SUBSYS &CELL -#beta-Np & P4/nmm (D^7_{4h}) #129 & tP4 & A_d & Donohue, p. 154 - A 4.89700000 .00000000 .00000000 - B .00000000 4.89700000 .00000000 - C .00000000 .00000000 3.38800000 + #beta-Np & P4/nmm (D^7_{4h}) #129 & tP4 & A_d & Donohue, p. 154 + A 4.89700000 .00000000 .00000000 + B .00000000 4.89700000 .00000000 + C .00000000 .00000000 3.38800000 &END CELL &COORD - SCALED -#replace Np by Mn -Mn .25000000 .75000000 .00000000 1.22425000 3.67275000 .00000000 -Mn .75000000 .25000000 .00000000 3.67275000 1.22425000 .00000000 -Mn .25000000 .25000000 .37500000 1.22425000 1.22425000 1.27050000 -Mn .75000000 .75000000 -.37500000 3.67275000 3.67275000 -1.27050000 + SCALED + #replace Np by Mn + Mn .25000000 .75000000 .00000000 1.22425000 3.67275000 .00000000 + Mn .75000000 .25000000 .00000000 3.67275000 1.22425000 .00000000 + Mn .25000000 .25000000 .37500000 1.22425000 1.22425000 1.27050000 + Mn .75000000 .75000000 -.37500000 3.67275000 3.67275000 -1.27050000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4/mmm - &END - &END + CHECK_SYMMETRY 4/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_17_bNp - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_17_bSn.inp b/tests/QS/regtest-sym-1/c_17_bSn.inp index d8cd7ed9a2..51c5e15b92 100644 --- a/tests/QS/regtest-sym-1/c_17_bSn.inp +++ b/tests/QS/regtest-sym-1/c_17_bSn.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_17_bSn + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,27 +17,23 @@ &END DFT &SUBSYS &CELL -#A5 (beta-Sn) & tI4 & I4_1/amd (#141) & Pearson (Alloys) 311 - A 5.83200000 .00000000 .00000000 - B .00000000 5.83200000 .00000000 - C 2.91600000 2.91600000 1.59060000 + #A5 (beta-Sn) & tI4 & I4_1/amd (#141) & Pearson (Alloys) 311 + A 5.83200000 .00000000 .00000000 + B .00000000 5.83200000 .00000000 + C 2.91600000 2.91600000 1.59060000 &END CELL &COORD - SCALED -Sn -.12500000 -.37500000 .25000000 .00000000 -1.45800000 .39765000 -Sn .12500000 .37500000 -.25000000 .00000000 1.45800000 -.39765000 + SCALED + Sn -.12500000 -.37500000 .25000000 .00000000 -1.45800000 .39765000 + Sn .12500000 .37500000 -.25000000 .00000000 1.45800000 -.39765000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4/mmm - &END - &END + CHECK_SYMMETRY 4/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_17_bSn - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_17_bU.inp b/tests/QS/regtest-sym-1/c_17_bU.inp index c5f2fcea0f..fb0fe26a3a 100644 --- a/tests/QS/regtest-sym-1/c_17_bU.inp +++ b/tests/QS/regtest-sym-1/c_17_bU.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_17_bU + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,56 +17,52 @@ &END DFT &SUBSYS &CELL -#beta-U & tP30 & P4_2/mnm -- D_{4h}^{14} (#136) & Donohue, p. 141 - A 10.75900000 0.00000000 0.00000000 - B 0.00000000 10.75900000 0.00000000 - C 0.00000000 0.00000000 5.65600000 + #beta-U & tP30 & P4_2/mnm -- D_{4h}^{14} (#136) & Donohue, p. 141 + A 10.75900000 0.00000000 0.00000000 + B 0.00000000 10.75900000 0.00000000 + C 0.00000000 0.00000000 5.65600000 &END CELL &COORD - SCALED -#replace U by H -H 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 2.82800000 -H 0.50000000 0.50000000 0.00000000 5.37950000 5.37950000 0.00000000 -H 0.10300000 0.10300000 0.00000000 1.10817700 1.10817700 0.00000000 -H -0.10300000 -0.10300000 0.00000000 -1.10817700 -1.10817700 0.00000000 -H 0.60300000 0.39700000 0.50000000 6.48767700 4.27132300 2.82800000 -H 0.39700000 0.60300000 0.50000000 4.27132300 6.48767700 2.82800000 -H 0.31800000 0.31800000 0.73000000 3.42136200 3.42136200 4.12888000 -H -0.31800000 -0.31800000 0.73000000 -3.42136200 -3.42136200 4.12888000 -H -0.31800000 -0.31800000 -0.73000000 -3.42136200 -3.42136200 -4.12888000 -H 0.31800000 0.31800000 -0.73000000 3.42136200 3.42136200 -4.12888000 -H 0.81800000 0.18200000 1.23000000 8.80086200 1.95813800 6.95688000 -H 0.18200000 0.81800000 1.23000000 1.95813800 8.80086200 6.95688000 -H 0.18200000 0.81800000 -0.23000000 1.95813800 8.80086200 -1.30088000 -H 0.81800000 0.18200000 -0.23000000 8.80086200 1.95813800 -1.30088000 -H 0.56100000 0.23500000 0.00000000 6.03579900 2.52836500 0.00000000 -H -0.56100000 -0.23500000 0.00000000 -6.03579900 -2.52836500 0.00000000 -H 0.23500000 0.56100000 0.00000000 2.52836500 6.03579900 0.00000000 -H -0.23500000 -0.56100000 0.00000000 -2.52836500 -6.03579900 0.00000000 -H 1.06100000 0.26500000 0.50000000 11.41529900 2.85113500 2.82800000 -H -0.06100000 0.73500000 0.50000000 -0.65629900 7.90786500 2.82800000 -H 0.73500000 -0.06100000 0.50000000 7.90786500 -0.65629900 2.82800000 -H 0.26500000 1.06100000 0.50000000 2.85113500 11.41529900 2.82800000 -H 0.36700000 0.03800000 0.00000000 3.94855300 0.40884200 0.00000000 -H -0.36700000 -0.03800000 0.00000000 -3.94855300 -0.40884200 0.00000000 -H 0.03800000 0.36700000 0.00000000 0.40884200 3.94855300 0.00000000 -H -0.03800000 -0.36700000 0.00000000 -0.40884200 -3.94855300 0.00000000 -H 0.86700000 0.46200000 0.50000000 9.32805300 4.97065800 2.82800000 -H 0.13300000 0.53800000 0.50000000 1.43094700 5.78834200 2.82800000 -H 0.53800000 0.13300000 0.50000000 5.78834200 1.43094700 2.82800000 -H 0.46200000 0.86700000 0.50000000 4.97065800 9.32805300 2.82800000 + SCALED + #replace U by H + H 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 2.82800000 + H 0.50000000 0.50000000 0.00000000 5.37950000 5.37950000 0.00000000 + H 0.10300000 0.10300000 0.00000000 1.10817700 1.10817700 0.00000000 + H -0.10300000 -0.10300000 0.00000000 -1.10817700 -1.10817700 0.00000000 + H 0.60300000 0.39700000 0.50000000 6.48767700 4.27132300 2.82800000 + H 0.39700000 0.60300000 0.50000000 4.27132300 6.48767700 2.82800000 + H 0.31800000 0.31800000 0.73000000 3.42136200 3.42136200 4.12888000 + H -0.31800000 -0.31800000 0.73000000 -3.42136200 -3.42136200 4.12888000 + H -0.31800000 -0.31800000 -0.73000000 -3.42136200 -3.42136200 -4.12888000 + H 0.31800000 0.31800000 -0.73000000 3.42136200 3.42136200 -4.12888000 + H 0.81800000 0.18200000 1.23000000 8.80086200 1.95813800 6.95688000 + H 0.18200000 0.81800000 1.23000000 1.95813800 8.80086200 6.95688000 + H 0.18200000 0.81800000 -0.23000000 1.95813800 8.80086200 -1.30088000 + H 0.81800000 0.18200000 -0.23000000 8.80086200 1.95813800 -1.30088000 + H 0.56100000 0.23500000 0.00000000 6.03579900 2.52836500 0.00000000 + H -0.56100000 -0.23500000 0.00000000 -6.03579900 -2.52836500 0.00000000 + H 0.23500000 0.56100000 0.00000000 2.52836500 6.03579900 0.00000000 + H -0.23500000 -0.56100000 0.00000000 -2.52836500 -6.03579900 0.00000000 + H 1.06100000 0.26500000 0.50000000 11.41529900 2.85113500 2.82800000 + H -0.06100000 0.73500000 0.50000000 -0.65629900 7.90786500 2.82800000 + H 0.73500000 -0.06100000 0.50000000 7.90786500 -0.65629900 2.82800000 + H 0.26500000 1.06100000 0.50000000 2.85113500 11.41529900 2.82800000 + H 0.36700000 0.03800000 0.00000000 3.94855300 0.40884200 0.00000000 + H -0.36700000 -0.03800000 0.00000000 -3.94855300 -0.40884200 0.00000000 + H 0.03800000 0.36700000 0.00000000 0.40884200 3.94855300 0.00000000 + H -0.03800000 -0.36700000 0.00000000 -0.40884200 -3.94855300 0.00000000 + H 0.86700000 0.46200000 0.50000000 9.32805300 4.97065800 2.82800000 + H 0.13300000 0.53800000 0.50000000 1.43094700 5.78834200 2.82800000 + H 0.53800000 0.13300000 0.50000000 5.78834200 1.43094700 2.82800000 + H 0.46200000 0.86700000 0.50000000 4.97065800 9.32805300 2.82800000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4/mmm - &END - &END + CHECK_SYMMETRY 4/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_17_bU - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-1/c_17_gCuTi.inp b/tests/QS/regtest-sym-1/c_17_gCuTi.inp index fcffc8c6bd..456b737c07 100644 --- a/tests/QS/regtest-sym-1/c_17_gCuTi.inp +++ b/tests/QS/regtest-sym-1/c_17_gCuTi.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_17_gCuTi + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,29 +17,25 @@ &END DFT &SUBSYS &CELL -#gamma CuTi & P4/nmm & #129 & tP4 & B11 - A 3.10800000 .00000000 .00000000 - B .00000000 3.10800000 .00000000 - C .00000000 .00000000 5.88700000 + #gamma CuTi & P4/nmm & #129 & tP4 & B11 + A 3.10800000 .00000000 .00000000 + B .00000000 3.10800000 .00000000 + C .00000000 .00000000 5.88700000 &END CELL &COORD - SCALED -Cu -.25000000 .25000000 .10000000 -.77700000 .77700000 .58870000 -Cu .25000000 -.25000000 -.10000000 .77700000 -.77700000 -.58870000 -Ti -.25000000 .25000000 .64999151 -.77700000 .77700000 3.82650000 -Ti .25000000 -.25000000 -.64999151 .77700000 -.77700000 -3.82650000 + SCALED + Cu -.25000000 .25000000 .10000000 -.77700000 .77700000 .58870000 + Cu .25000000 -.25000000 -.10000000 .77700000 -.77700000 -.58870000 + Ti -.25000000 .25000000 .64999151 -.77700000 .77700000 3.82650000 + Ti .25000000 -.25000000 -.64999151 .77700000 -.77700000 -3.82650000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4/mmm - &END - &END + CHECK_SYMMETRY 4/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_17_gCuTi - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_17_PtS.inp b/tests/QS/regtest-sym-2/c_17_PtS.inp index 3741d53638..166e253b1e 100644 --- a/tests/QS/regtest-sym-2/c_17_PtS.inp +++ b/tests/QS/regtest-sym-2/c_17_PtS.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_17_PtS + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,29 +17,25 @@ &END DFT &SUBSYS &CELL -#P4_2/mmc-D_{4h}^9 #131 & tP4 & PtS & B17 - A 3.47010000 0.00000000 0.00000000 - B 0.00000000 3.47010000 0.00000000 - C 0.00000000 0.00000000 6.10920000 + #P4_2/mmc-D_{4h}^9 #131 & tP4 & PtS & B17 + A 3.47010000 0.00000000 0.00000000 + B 0.00000000 3.47010000 0.00000000 + C 0.00000000 0.00000000 6.10920000 &END CELL &COORD - SCALED -Pt 0.00000000 0.50000000 0.00000000 0.00000000 1.73505000 0.00000000 -Pt 0.50000000 0.00000000 0.50000000 1.73505000 0.00000000 3.05460000 -S 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 1.52730000 -S 0.00000000 0.00000000 0.75000000 0.00000000 0.00000000 4.58190000 + SCALED + Pt 0.00000000 0.50000000 0.00000000 0.00000000 1.73505000 0.00000000 + Pt 0.50000000 0.00000000 0.50000000 1.73505000 0.00000000 3.05460000 + S 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 1.52730000 + S 0.00000000 0.00000000 0.75000000 0.00000000 0.00000000 4.58190000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4/mmm - &END - &END + CHECK_SYMMETRY 4/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_17_PtS - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_17_SeTl.inp b/tests/QS/regtest-sym-2/c_17_SeTl.inp index 346908c366..5d08fc95d7 100644 --- a/tests/QS/regtest-sym-2/c_17_SeTl.inp +++ b/tests/QS/regtest-sym-2/c_17_SeTl.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_17_SeTl + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,33 +17,29 @@ &END DFT &SUBSYS &CELL -#AlKTe_2 for SeTl & I4/mcm-D_{4h}^{18} #140 & tI16 & B37 & Pearson's Handbook V. I, p. 891 - A 8.77000000 0.00000000 0.00000000 - B 0.00000000 8.77000000 0.00000000 - C 4.38500000 4.38500000 3.35500000 + #AlKTe_2 for SeTl & I4/mcm-D_{4h}^{18} #140 & tI16 & B37 & Pearson's Handbook V. I, p. 891 + A 8.77000000 0.00000000 0.00000000 + B 0.00000000 8.77000000 0.00000000 + C 4.38500000 4.38500000 3.35500000 &END CELL &COORD - SCALED -K -0.25000000 -0.25000000 0.50000000 0.00000000 0.00000000 1.67750000 -K 0.25000000 0.25000000 0.50000000 4.38500000 4.38500000 1.67750000 -Al -0.25000000 0.25000000 0.50000000 0.00000000 4.38500000 1.67750000 -Al 0.25000000 -0.25000000 0.50000000 4.38500000 0.00000000 1.67750000 -Te 0.16440000 0.66440000 0.00000000 1.44178800 5.82678800 0.00000000 -Te -0.16440000 0.33560000 0.00000000 -1.44178800 2.94321200 0.00000000 -Te 0.33560000 0.16440000 0.00000000 2.94321200 1.44178800 0.00000000 -Te 0.66440000 -0.16440000 0.00000000 5.82678800 -1.44178800 0.00000000 + SCALED + K -0.25000000 -0.25000000 0.50000000 0.00000000 0.00000000 1.67750000 + K 0.25000000 0.25000000 0.50000000 4.38500000 4.38500000 1.67750000 + Al -0.25000000 0.25000000 0.50000000 0.00000000 4.38500000 1.67750000 + Al 0.25000000 -0.25000000 0.50000000 4.38500000 0.00000000 1.67750000 + Te 0.16440000 0.66440000 0.00000000 1.44178800 5.82678800 0.00000000 + Te -0.16440000 0.33560000 0.00000000 -1.44178800 2.94321200 0.00000000 + Te 0.33560000 0.16440000 0.00000000 2.94321200 1.44178800 0.00000000 + Te 0.66440000 -0.16440000 0.00000000 5.82678800 -1.44178800 0.00000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4/mmm - &END - &END + CHECK_SYMMETRY 4/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_17_SeTl - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_17_Si2U3.inp b/tests/QS/regtest-sym-2/c_17_Si2U3.inp index 3c8adcf5a6..422f6272a5 100644 --- a/tests/QS/regtest-sym-2/c_17_Si2U3.inp +++ b/tests/QS/regtest-sym-2/c_17_Si2U3.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_17_Si2U3 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,36 +17,32 @@ &END DFT &SUBSYS &CELL -#Si_2 U_3 & P4/mbm-D_{4h}^5 #127 & tP10 & D5_a & Structure Reports, v. 11, p. 28 - A 7.32990000 0.00000000 0.00000000 - B 0.00000000 7.32990000 0.00000000 - C 0.00000000 0.00000000 3.90040000 + #Si_2 U_3 & P4/mbm-D_{4h}^5 #127 & tP10 & D5_a & Structure Reports, v. 11, p. 28 + A 7.32990000 0.00000000 0.00000000 + B 0.00000000 7.32990000 0.00000000 + C 0.00000000 0.00000000 3.90040000 &END CELL &COORD - SCALED -#replace U by Cr -Cr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cr 0.50000000 0.50000000 0.00000000 3.66495000 3.66495000 0.00000000 -Cr 0.18100000 0.68100000 0.50000000 1.32671190 4.99166190 1.95020000 -Cr -0.18100000 0.31900000 0.50000000 -1.32671190 2.33823810 1.95020000 -Cr 0.68100000 -0.18100000 0.50000000 4.99166190 -1.32671190 1.95020000 -Cr 0.31900000 0.18100000 0.50000000 2.33823810 1.32671190 1.95020000 -Si 0.38900000 0.88900000 0.00000000 2.85133110 6.51628110 0.00000000 -Si -0.38900000 0.11100000 0.00000000 -2.85133110 0.81361890 0.00000000 -Si 0.88900000 -0.38900000 0.00000000 6.51628110 -2.85133110 0.00000000 -Si 0.11100000 0.38900000 0.00000000 0.81361890 2.85133110 0.00000000 + SCALED + #replace U by Cr + Cr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Cr 0.50000000 0.50000000 0.00000000 3.66495000 3.66495000 0.00000000 + Cr 0.18100000 0.68100000 0.50000000 1.32671190 4.99166190 1.95020000 + Cr -0.18100000 0.31900000 0.50000000 -1.32671190 2.33823810 1.95020000 + Cr 0.68100000 -0.18100000 0.50000000 4.99166190 -1.32671190 1.95020000 + Cr 0.31900000 0.18100000 0.50000000 2.33823810 1.32671190 1.95020000 + Si 0.38900000 0.88900000 0.00000000 2.85133110 6.51628110 0.00000000 + Si -0.38900000 0.11100000 0.00000000 -2.85133110 0.81361890 0.00000000 + Si 0.88900000 -0.38900000 0.00000000 6.51628110 -2.85133110 0.00000000 + Si 0.11100000 0.38900000 0.00000000 0.81361890 2.85133110 0.00000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4/mmm - &END - &END + CHECK_SYMMETRY 4/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_17_Si2U3 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_17_SiU3.inp b/tests/QS/regtest-sym-2/c_17_SiU3.inp index 799a5e04a8..986958c354 100644 --- a/tests/QS/regtest-sym-2/c_17_SiU3.inp +++ b/tests/QS/regtest-sym-2/c_17_SiU3.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_17_SiU3 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,34 +17,30 @@ &END DFT &SUBSYS &CELL -#SiU_3 & I4/mcm (#140) D_{4h}^{18} & tI16 & D0_c & Zachariasen, Am. Cryst. 2, 94 (1949) - A 6.02900000 0.00000000 0.00000000 - B 0.00000000 6.02900000 0.00000000 - C 3.01450000 3.01450000 4.34800000 + #SiU_3 & I4/mcm (#140) D_{4h}^{18} & tI16 & D0_c & Zachariasen, Am. Cryst. 2, 94 (1949) + A 6.02900000 0.00000000 0.00000000 + B 0.00000000 6.02900000 0.00000000 + C 3.01450000 3.01450000 4.34800000 &END CELL &COORD - SCALED -#replace U by C -C -0.25000000 -0.25000000 0.50000000 0.00000000 0.00000000 2.17400000 -C 0.25000000 0.25000000 -0.50000000 0.00000000 0.00000000 -2.17400000 -Si -0.25000000 0.25000000 0.50000000 0.00000000 3.01450000 2.17400000 -Si 0.25000000 -0.25000000 0.50000000 3.01450000 0.00000000 2.17400000 -C 0.23100000 0.73100000 0.00000000 1.39269900 4.40719900 0.00000000 -C -0.23100000 0.26900000 0.00000000 -1.39269900 1.62180100 0.00000000 -C 0.26900000 0.23100000 0.00000000 1.62180100 1.39269900 0.00000000 -C 0.73100000 -0.23100000 0.00000000 4.40719900 -1.39269900 0.00000000 + SCALED + #replace U by C + C -0.25000000 -0.25000000 0.50000000 0.00000000 0.00000000 2.17400000 + C 0.25000000 0.25000000 -0.50000000 0.00000000 0.00000000 -2.17400000 + Si -0.25000000 0.25000000 0.50000000 0.00000000 3.01450000 2.17400000 + Si 0.25000000 -0.25000000 0.50000000 3.01450000 0.00000000 2.17400000 + C 0.23100000 0.73100000 0.00000000 1.39269900 4.40719900 0.00000000 + C -0.23100000 0.26900000 0.00000000 -1.39269900 1.62180100 0.00000000 + C 0.26900000 0.23100000 0.00000000 1.62180100 1.39269900 0.00000000 + C 0.73100000 -0.23100000 0.00000000 4.40719900 -1.39269900 0.00000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4/mmm - &END - &END + CHECK_SYMMETRY 4/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_17_SiU3 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_17_TCC.inp b/tests/QS/regtest-sym-2/c_17_TCC.inp index 504de26cd3..0d7d35250b 100644 --- a/tests/QS/regtest-sym-2/c_17_TCC.inp +++ b/tests/QS/regtest-sym-2/c_17_TCC.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_17_TCC + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,29 +17,25 @@ &END DFT &SUBSYS &CELL -#C in (I4/mmm; #139) Peter Schultz's 4-fold coordinated 4 member rings - A 4.33184000 .00000000 .00000000 - B .00000000 4.33184000 .00000000 - C 2.16592000 2.16592000 1.24346000 + #C in (I4/mmm; #139) Peter Schultz's 4-fold coordinated 4 member rings + A 4.33184000 .00000000 .00000000 + B .00000000 4.33184000 .00000000 + C 2.16592000 2.16592000 1.24346000 &END CELL &COORD - SCALED -C .18033000 .18033000 .00000000 .78116071 .78116071 .00000000 -C -.18033000 .18033000 .00000000 -.78116071 .78116071 .00000000 -C -.18033000 -.18033000 .00000000 -.78116071 -.78116071 .00000000 -C .18033000 -.18033000 .00000000 .78116071 -.78116071 .00000000 + SCALED + C .18033000 .18033000 .00000000 .78116071 .78116071 .00000000 + C -.18033000 .18033000 .00000000 -.78116071 .78116071 .00000000 + C -.18033000 -.18033000 .00000000 -.78116071 -.78116071 .00000000 + C .18033000 -.18033000 .00000000 .78116071 -.78116071 .00000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4/mmm - &END - &END + CHECK_SYMMETRY 4/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_17_TCC - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_17_ThH2.inp b/tests/QS/regtest-sym-2/c_17_ThH2.inp index fa2c1fa095..e760a790f4 100644 --- a/tests/QS/regtest-sym-2/c_17_ThH2.inp +++ b/tests/QS/regtest-sym-2/c_17_ThH2.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_17_ThH2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,29 +17,25 @@ &END DFT &SUBSYS &CELL -#Th H_2 & I4/mmm & #139 & D_{4h}^{17} & tI6 & L'2 - A 4.10000000 0.00000000 0.00000000 - B 0.00000000 4.10000000 0.00000000 - C 2.05000000 2.05000000 2.51500000 + #Th H_2 & I4/mmm & #139 & D_{4h}^{17} & tI6 & L'2 + A 4.10000000 0.00000000 0.00000000 + B 0.00000000 4.10000000 0.00000000 + C 2.05000000 2.05000000 2.51500000 &END CELL &COORD - SCALED -#replace Th by Zr -Zr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -H -0.25000000 0.25000000 0.50000000 0.00000000 2.05000000 1.25750000 -H 0.25000000 -0.25000000 0.50000000 2.05000000 0.00000000 1.25750000 + SCALED + #replace Th by Zr + Zr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + H -0.25000000 0.25000000 0.50000000 0.00000000 2.05000000 1.25750000 + H 0.25000000 -0.25000000 0.50000000 2.05000000 0.00000000 1.25750000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4/mmm - &END - &END + CHECK_SYMMETRY 4/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_17_ThH2 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_17_V4Zn5.inp b/tests/QS/regtest-sym-2/c_17_V4Zn5.inp index 1449d77fc5..347e0f4d24 100644 --- a/tests/QS/regtest-sym-2/c_17_V4Zn5.inp +++ b/tests/QS/regtest-sym-2/c_17_V4Zn5.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_17_V4Zn5 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,34 +17,30 @@ &END DFT &SUBSYS &CELL -#V_4 Zn_5 & I4/mmm-D_{4h}^{17} #139 (ahi) & tI18 & Pearson's Handbook IV, 5354 - A 8.91000000 0.00000000 0.00000000 - B 0.00000000 8.91000000 0.00000000 - C 4.45500000 4.45500000 1.61200000 + #V_4 Zn_5 & I4/mmm-D_{4h}^{17} #139 (ahi) & tI18 & Pearson's Handbook IV, 5354 + A 8.91000000 0.00000000 0.00000000 + B 0.00000000 8.91000000 0.00000000 + C 4.45500000 4.45500000 1.61200000 &END CELL &COORD - SCALED -Zn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 0.32800000 0.32800000 0.00000000 2.92248000 2.92248000 0.00000000 -Zn -0.32800000 -0.32800000 0.00000000 -2.92248000 -2.92248000 0.00000000 -Zn -0.32800000 0.32800000 0.00000000 -2.92248000 2.92248000 0.00000000 -Zn 0.32800000 -0.32800000 0.00000000 2.92248000 -2.92248000 0.00000000 -V 0.34800000 0.00000000 0.00000000 3.10068000 0.00000000 0.00000000 -V -0.34800000 0.00000000 0.00000000 -3.10068000 0.00000000 0.00000000 -V 0.00000000 0.34800000 0.00000000 0.00000000 3.10068000 0.00000000 -V 0.00000000 -0.34800000 0.00000000 0.00000000 -3.10068000 0.00000000 + SCALED + Zn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Zn 0.32800000 0.32800000 0.00000000 2.92248000 2.92248000 0.00000000 + Zn -0.32800000 -0.32800000 0.00000000 -2.92248000 -2.92248000 0.00000000 + Zn -0.32800000 0.32800000 0.00000000 -2.92248000 2.92248000 0.00000000 + Zn 0.32800000 -0.32800000 0.00000000 2.92248000 -2.92248000 0.00000000 + V 0.34800000 0.00000000 0.00000000 3.10068000 0.00000000 0.00000000 + V -0.34800000 0.00000000 0.00000000 -3.10068000 0.00000000 0.00000000 + V 0.00000000 0.34800000 0.00000000 0.00000000 3.10068000 0.00000000 + V 0.00000000 -0.34800000 0.00000000 0.00000000 -3.10068000 0.00000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4/mmm - &END - &END + CHECK_SYMMETRY 4/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_17_V4Zn5 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_17_rutile.inp b/tests/QS/regtest-sym-2/c_17_rutile.inp index 4aa1eb9691..34b450301d 100644 --- a/tests/QS/regtest-sym-2/c_17_rutile.inp +++ b/tests/QS/regtest-sym-2/c_17_rutile.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_17_rutile + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,31 +17,27 @@ &END DFT &SUBSYS &CELL -#TiO_2 & P4_2/mnm-D_{4h}^14 #136 & Rutile & tP6 & C4 & Wyckoff Vol I. pp. 250-2 - A 4.59373000 0.00000000 0.00000000 - B 0.00000000 4.59373000 0.00000000 - C 0.00000000 0.00000000 2.95812000 + #TiO_2 & P4_2/mnm-D_{4h}^14 #136 & Rutile & tP6 & C4 & Wyckoff Vol I. pp. 250-2 + A 4.59373000 0.00000000 0.00000000 + B 0.00000000 4.59373000 0.00000000 + C 0.00000000 0.00000000 2.95812000 &END CELL &COORD - SCALED -Ti 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 0.50000000 0.50000000 0.50000000 2.29686500 2.29686500 1.47906000 -O 0.30530000 0.30530000 0.00000000 1.40246577 1.40246577 0.00000000 -O -0.30530000 -0.30530000 0.00000000 -1.40246577 -1.40246577 0.00000000 -O 0.80530000 0.19470000 0.50000000 3.69933077 0.89439923 1.47906000 -O 0.19470000 0.80530000 0.50000000 0.89439923 3.69933077 1.47906000 + SCALED + Ti 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Ti 0.50000000 0.50000000 0.50000000 2.29686500 2.29686500 1.47906000 + O 0.30530000 0.30530000 0.00000000 1.40246577 1.40246577 0.00000000 + O -0.30530000 -0.30530000 0.00000000 -1.40246577 -1.40246577 0.00000000 + O 0.80530000 0.19470000 0.50000000 3.69933077 0.89439923 1.47906000 + O 0.19470000 0.80530000 0.50000000 0.89439923 3.69933077 1.47906000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4/mmm - &END - &END + CHECK_SYMMETRY 4/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_17_rutile - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_17_sCrFe.inp b/tests/QS/regtest-sym-2/c_17_sCrFe.inp index e90ab78fb4..5a79872de5 100644 --- a/tests/QS/regtest-sym-2/c_17_sCrFe.inp +++ b/tests/QS/regtest-sym-2/c_17_sCrFe.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_17_sCrFe + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,55 +17,51 @@ &END DFT &SUBSYS &CELL -#sigma CrFe (disordered) & P4_2/mnm - D_{4h}^{14} #136 & D8_b & tP30 & Pearson's - A 8.79660000 0.00000000 0.00000000 - B 0.00000000 8.79660000 0.00000000 - C 0.00000000 0.00000000 4.55820000 + #sigma CrFe (disordered) & P4_2/mnm - D_{4h}^{14} #136 & D8_b & tP30 & Pearson's + A 8.79660000 0.00000000 0.00000000 + B 0.00000000 8.79660000 0.00000000 + C 0.00000000 0.00000000 4.55820000 &END CELL &COORD - SCALED -Pd 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pd 0.50000000 0.50000000 0.50000000 4.39830000 4.39830000 2.27910000 -Rh 0.39864000 0.39864000 0.00000000 3.50667662 3.50667662 0.00000000 -Rh -0.39864000 -0.39864000 0.00000000 -3.50667662 -3.50667662 0.00000000 -Rh -0.10136000 0.10136000 0.50000000 -0.89162338 0.89162338 2.27910000 -Rh 0.10136000 -0.10136000 0.50000000 0.89162338 -0.89162338 2.27910000 -Ni 0.46349000 0.13122000 0.00000000 4.07713613 1.15428985 0.00000000 -Ni -0.46349000 -0.13122000 0.00000000 -4.07713613 -1.15428985 0.00000000 -Ni -0.03651000 0.36878000 0.50000000 -0.32116387 3.24401015 2.27910000 -Ni 0.03651000 -0.36878000 0.50000000 0.32116387 -3.24401015 2.27910000 -Ni 0.13122000 0.46349000 0.00000000 1.15428985 4.07713613 0.00000000 -Ni -0.13122000 -0.46349000 0.00000000 -1.15428985 -4.07713613 0.00000000 -Ni -0.36878000 0.03651000 0.50000000 -3.24401015 0.32116387 2.27910000 -Ni 0.36878000 -0.03651000 0.50000000 3.24401015 -0.32116387 2.27910000 -Cr 0.73933000 0.06609000 0.00000000 6.50359028 0.58136729 0.00000000 -Cr -0.73933000 -0.06609000 0.00000000 -6.50359028 -0.58136729 0.00000000 -Cr 0.23933000 0.43391000 0.50000000 2.10529028 3.81693271 2.27910000 -Cr -0.23933000 -0.43391000 0.50000000 -2.10529028 -3.81693271 2.27910000 -Cr 0.06609000 0.73933000 0.00000000 0.58136729 6.50359028 0.00000000 -Cr -0.06609000 -0.73933000 0.00000000 -0.58136729 -6.50359028 0.00000000 -Cr -0.43391000 -0.23933000 0.50000000 -3.81693271 -2.10529028 2.27910000 -Cr 0.43391000 0.23933000 0.50000000 3.81693271 2.10529028 2.27910000 -Fe 0.18267000 0.18267000 0.25202000 1.60687492 1.60687492 1.14875756 -Fe -0.18267000 -0.18267000 0.25202000 -1.60687492 -1.60687492 1.14875756 -Fe -0.31733000 0.31733000 -0.24798000 -2.79142508 2.79142508 -1.13034244 -Fe 0.31733000 -0.31733000 -0.24798000 2.79142508 -2.79142508 -1.13034244 -Fe 0.18267000 0.18267000 -0.25202000 1.60687492 1.60687492 -1.14875756 -Fe -0.18267000 -0.18267000 -0.25202000 -1.60687492 -1.60687492 -1.14875756 -Fe -0.31733000 0.31733000 0.24798000 -2.79142508 2.79142508 1.13034244 -Fe 0.31733000 -0.31733000 0.24798000 2.79142508 -2.79142508 1.13034244 + SCALED + Pd 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Pd 0.50000000 0.50000000 0.50000000 4.39830000 4.39830000 2.27910000 + Rh 0.39864000 0.39864000 0.00000000 3.50667662 3.50667662 0.00000000 + Rh -0.39864000 -0.39864000 0.00000000 -3.50667662 -3.50667662 0.00000000 + Rh -0.10136000 0.10136000 0.50000000 -0.89162338 0.89162338 2.27910000 + Rh 0.10136000 -0.10136000 0.50000000 0.89162338 -0.89162338 2.27910000 + Ni 0.46349000 0.13122000 0.00000000 4.07713613 1.15428985 0.00000000 + Ni -0.46349000 -0.13122000 0.00000000 -4.07713613 -1.15428985 0.00000000 + Ni -0.03651000 0.36878000 0.50000000 -0.32116387 3.24401015 2.27910000 + Ni 0.03651000 -0.36878000 0.50000000 0.32116387 -3.24401015 2.27910000 + Ni 0.13122000 0.46349000 0.00000000 1.15428985 4.07713613 0.00000000 + Ni -0.13122000 -0.46349000 0.00000000 -1.15428985 -4.07713613 0.00000000 + Ni -0.36878000 0.03651000 0.50000000 -3.24401015 0.32116387 2.27910000 + Ni 0.36878000 -0.03651000 0.50000000 3.24401015 -0.32116387 2.27910000 + Cr 0.73933000 0.06609000 0.00000000 6.50359028 0.58136729 0.00000000 + Cr -0.73933000 -0.06609000 0.00000000 -6.50359028 -0.58136729 0.00000000 + Cr 0.23933000 0.43391000 0.50000000 2.10529028 3.81693271 2.27910000 + Cr -0.23933000 -0.43391000 0.50000000 -2.10529028 -3.81693271 2.27910000 + Cr 0.06609000 0.73933000 0.00000000 0.58136729 6.50359028 0.00000000 + Cr -0.06609000 -0.73933000 0.00000000 -0.58136729 -6.50359028 0.00000000 + Cr -0.43391000 -0.23933000 0.50000000 -3.81693271 -2.10529028 2.27910000 + Cr 0.43391000 0.23933000 0.50000000 3.81693271 2.10529028 2.27910000 + Fe 0.18267000 0.18267000 0.25202000 1.60687492 1.60687492 1.14875756 + Fe -0.18267000 -0.18267000 0.25202000 -1.60687492 -1.60687492 1.14875756 + Fe -0.31733000 0.31733000 -0.24798000 -2.79142508 2.79142508 -1.13034244 + Fe 0.31733000 -0.31733000 -0.24798000 2.79142508 -2.79142508 -1.13034244 + Fe 0.18267000 0.18267000 -0.25202000 1.60687492 1.60687492 -1.14875756 + Fe -0.18267000 -0.18267000 -0.25202000 -1.60687492 -1.60687492 -1.14875756 + Fe -0.31733000 0.31733000 0.24798000 -2.79142508 2.79142508 1.13034244 + Fe 0.31733000 -0.31733000 0.24798000 2.79142508 -2.79142508 1.13034244 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4/mmm - &END - &END + CHECK_SYMMETRY 4/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_17_sCrFe - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_17_zircon.inp b/tests/QS/regtest-sym-2/c_17_zircon.inp index 41cc21c603..2c448997bb 100644 --- a/tests/QS/regtest-sym-2/c_17_zircon.inp +++ b/tests/QS/regtest-sym-2/c_17_zircon.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_17_zircon + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,37 +17,33 @@ &END DFT &SUBSYS &CELL -#Zr Si O_4 & Zircon & I4_1/amd & D_{4h}^{19} & #141 & cP12 & Robinson et al. Ame - A 6.60700000 0.00000000 0.00000000 - B 0.00000000 6.60700000 0.00000000 - C 3.30350000 3.30350000 2.99100000 + #Zr Si O_4 & Zircon & I4_1/amd & D_{4h}^{19} & #141 & cP12 & Robinson et al. Ame + A 6.60700000 0.00000000 0.00000000 + B 0.00000000 6.60700000 0.00000000 + C 3.30350000 3.30350000 2.99100000 &END CELL &COORD - SCALED -Zr -0.12500000 -0.37500000 0.25000000 0.00000000 -1.65175000 0.74775000 -Zr 0.12500000 0.37500000 -0.25000000 0.00000000 1.65175000 -0.74775000 -Si -0.37500000 -0.12500000 -0.25000000 -3.30350000 -1.65175000 -0.74775000 -Si 0.37500000 0.12500000 0.25000000 3.30350000 1.65175000 0.74775000 -O -0.19530000 -0.12920000 0.39060000 0.00000000 0.43672270 1.16828460 -O -0.19530000 0.23860000 0.39060000 0.00000000 2.86677730 1.16828460 -O -0.26140000 0.30470000 -0.10940000 -2.08847270 1.65175000 -0.32721540 -O 0.37080000 0.30470000 -0.10940000 2.08847270 1.65175000 -0.32721540 -O 0.19530000 0.12920000 -0.39060000 0.00000000 -0.43672270 -1.16828460 -O 0.19530000 -0.23860000 -0.39060000 0.00000000 -2.86677730 -1.16828460 -O 0.26140000 -0.30470000 0.10940000 2.08847270 -1.65175000 0.32721540 -O -0.37080000 -0.30470000 0.10940000 -2.08847270 -1.65175000 0.32721540 + SCALED + Zr -0.12500000 -0.37500000 0.25000000 0.00000000 -1.65175000 0.74775000 + Zr 0.12500000 0.37500000 -0.25000000 0.00000000 1.65175000 -0.74775000 + Si -0.37500000 -0.12500000 -0.25000000 -3.30350000 -1.65175000 -0.74775000 + Si 0.37500000 0.12500000 0.25000000 3.30350000 1.65175000 0.74775000 + O -0.19530000 -0.12920000 0.39060000 0.00000000 0.43672270 1.16828460 + O -0.19530000 0.23860000 0.39060000 0.00000000 2.86677730 1.16828460 + O -0.26140000 0.30470000 -0.10940000 -2.08847270 1.65175000 -0.32721540 + O 0.37080000 0.30470000 -0.10940000 2.08847270 1.65175000 -0.32721540 + O 0.19530000 0.12920000 -0.39060000 0.00000000 -0.43672270 -1.16828460 + O 0.19530000 -0.23860000 -0.39060000 0.00000000 -2.86677730 -1.16828460 + O 0.26140000 -0.30470000 0.10940000 2.08847270 -1.65175000 0.32721540 + O -0.37080000 -0.30470000 0.10940000 -2.08847270 -1.65175000 0.32721540 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 4/mmm - &END - &END + CHECK_SYMMETRY 4/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_17_zircon - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_1_AsKSe2.inp b/tests/QS/regtest-sym-2/c_1_AsKSe2.inp index e0e6566fec..c97c276a38 100644 --- a/tests/QS/regtest-sym-2/c_1_AsKSe2.inp +++ b/tests/QS/regtest-sym-2/c_1_AsKSe2.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_1_AsKSe2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,41 +17,37 @@ &END DFT &SUBSYS &CELL -#AsKSe_2 & P1 (#1, C^1_1) & aP16 & Pearson's Handbook I, 1164 - A 6.55800000 0.00000000 0.00000000 - B -2.29693588 12.41734551 0.00000000 - C -1.97409838 -1.57179078 6.04874577 + #AsKSe_2 & P1 (#1, C^1_1) & aP16 & Pearson's Handbook I, 1164 + A 6.55800000 0.00000000 0.00000000 + B -2.29693588 12.41734551 0.00000000 + C -1.97409838 -1.57179078 6.04874577 &END CELL &COORD - SCALED -As 0.59500000 0.17700000 0.85030000 1.81687650 0.86137646 5.14324853 -As 0.45560000 0.44240000 0.87740000 0.23958645 4.11434442 5.30716954 -As 0.28840000 0.67670000 0.15500000 0.03100544 8.15919014 0.93755559 -As 0.31720000 0.94260000 0.01700000 -0.11845383 11.67786943 0.10282868 -K 0.21230000 0.25990000 0.22610000 0.34894612 2.87188620 1.36762142 -K 0.89020000 0.49740000 0.41430000 3.87756673 5.52519474 2.50599537 -K 0.66340000 0.75830000 0.77140000 1.08599123 8.20359369 4.66600249 -K 0.85350000 0.99780000 0.45290000 2.41130122 11.67816331 2.73947696 -Se 0.68600000 0.20730000 0.22840000 3.57174912 2.21511871 1.38153353 -Se 0.38610000 0.98130000 0.69100000 -1.08604136 11.09903372 4.17968333 -Se 0.43960000 0.49980000 0.56140000 0.62662942 5.32378594 3.39576588 -Se 0.26230000 0.24480000 0.73800000 -0.29901111 1.87978459 4.46397438 -Se 0.66830000 0.70800000 0.24840000 2.26611476 8.40104779 1.50250845 -Se 0.12980000 0.48180000 0.94920000 -2.12924949 4.49073326 5.74146948 -Sn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.17580000 0.74480000 0.82280000 -2.18214959 7.95516948 4.97690802 + SCALED + As 0.59500000 0.17700000 0.85030000 1.81687650 0.86137646 5.14324853 + As 0.45560000 0.44240000 0.87740000 0.23958645 4.11434442 5.30716954 + As 0.28840000 0.67670000 0.15500000 0.03100544 8.15919014 0.93755559 + As 0.31720000 0.94260000 0.01700000 -0.11845383 11.67786943 0.10282868 + K 0.21230000 0.25990000 0.22610000 0.34894612 2.87188620 1.36762142 + K 0.89020000 0.49740000 0.41430000 3.87756673 5.52519474 2.50599537 + K 0.66340000 0.75830000 0.77140000 1.08599123 8.20359369 4.66600249 + K 0.85350000 0.99780000 0.45290000 2.41130122 11.67816331 2.73947696 + Se 0.68600000 0.20730000 0.22840000 3.57174912 2.21511871 1.38153353 + Se 0.38610000 0.98130000 0.69100000 -1.08604136 11.09903372 4.17968333 + Se 0.43960000 0.49980000 0.56140000 0.62662942 5.32378594 3.39576588 + Se 0.26230000 0.24480000 0.73800000 -0.29901111 1.87978459 4.46397438 + Se 0.66830000 0.70800000 0.24840000 2.26611476 8.40104779 1.50250845 + Se 0.12980000 0.48180000 0.94920000 -2.12924949 4.49073326 5.74146948 + Sn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Se 0.17580000 0.74480000 0.82280000 -2.18214959 7.95516948 4.97690802 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 1 - &END - &END + CHECK_SYMMETRY 1 + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_1_AsKSe2 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_1_FeS2.inp b/tests/QS/regtest-sym-2/c_1_FeS2.inp index fe76b7a6a5..097289a7d9 100644 --- a/tests/QS/regtest-sym-2/c_1_FeS2.inp +++ b/tests/QS/regtest-sym-2/c_1_FeS2.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_1_FeS2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,37 +17,33 @@ &END DFT &SUBSYS &CELL -#FeS_2 & P1 (#1, C^1_1) & aP12 - A 5.41700000 0.00000000 0.00000000 - B 0.00000000 5.41700000 0.00000000 - C 0.00000000 0.00000000 5.41700000 + #FeS_2 & P1 (#1, C^1_1) & aP12 + A 5.41700000 0.00000000 0.00000000 + B 0.00000000 5.41700000 0.00000000 + C 0.00000000 0.00000000 5.41700000 &END CELL &COORD - SCALED -Fe 0.00100000 0.00200000 0.00300000 0.00541700 0.01083400 0.01625100 -Fe 0.49660000 0.00010000 0.50360000 2.69008220 0.00054170 2.72800120 -Fe 0.50010000 0.50200000 0.00110000 2.70904170 2.71933400 0.00595870 -Fe 0.99940000 0.50130000 0.50380000 5.41374980 2.71554210 2.72908460 -S 0.38570000 0.38320000 0.38400000 2.08933690 2.07579440 2.08012800 -S 0.11490000 0.61140000 0.88460000 0.62241330 3.31195380 4.79187820 -S 0.88540000 0.11570000 0.61430000 4.79621180 0.62674690 3.32766310 -S 0.61530000 0.88650000 0.11410000 3.33308010 4.80217050 0.61807970 -S 0.61510000 0.61320000 0.61370000 3.33199670 3.32170440 3.32441290 -S 0.88540000 0.38180000 0.11490000 4.79621180 2.06821060 0.62241330 -S 0.11470000 0.88560000 0.38410000 0.62132990 4.79729520 2.08066970 -S 0.38570000 0.11610000 0.88420000 2.08933690 0.62891370 4.78971140 + SCALED + Fe 0.00100000 0.00200000 0.00300000 0.00541700 0.01083400 0.01625100 + Fe 0.49660000 0.00010000 0.50360000 2.69008220 0.00054170 2.72800120 + Fe 0.50010000 0.50200000 0.00110000 2.70904170 2.71933400 0.00595870 + Fe 0.99940000 0.50130000 0.50380000 5.41374980 2.71554210 2.72908460 + S 0.38570000 0.38320000 0.38400000 2.08933690 2.07579440 2.08012800 + S 0.11490000 0.61140000 0.88460000 0.62241330 3.31195380 4.79187820 + S 0.88540000 0.11570000 0.61430000 4.79621180 0.62674690 3.32766310 + S 0.61530000 0.88650000 0.11410000 3.33308010 4.80217050 0.61807970 + S 0.61510000 0.61320000 0.61370000 3.33199670 3.32170440 3.32441290 + S 0.88540000 0.38180000 0.11490000 4.79621180 2.06821060 0.62241330 + S 0.11470000 0.88560000 0.38410000 0.62132990 4.79729520 2.08066970 + S 0.38570000 0.11610000 0.88420000 2.08933690 0.62891370 4.78971140 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 1 - &END - &END + CHECK_SYMMETRY 1 + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_1_FeS2 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_21_CrSi2.inp b/tests/QS/regtest-sym-2/c_21_CrSi2.inp index 699a39ba27..4760812429 100644 --- a/tests/QS/regtest-sym-2/c_21_CrSi2.inp +++ b/tests/QS/regtest-sym-2/c_21_CrSi2.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT c_21_CrSi2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -5,7 +10,7 @@ &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -13,34 +18,30 @@ &END DFT &SUBSYS &CELL -#CrSi_2 & Use Ge_2 Ta parameters & P6_222 (#180, D^4_6) & hP9 & C40 - A 2.46900000 -4.27643344 0.00000000 - B 2.46900000 4.27643344 0.00000000 - C 0.00000000 0.00000000 6.73000000 + #CrSi_2 & Use Ge_2 Ta parameters & P6_222 (#180, D^4_6) & hP9 & C40 + A 2.46900000 -4.27643344 0.00000000 + B 2.46900000 4.27643344 0.00000000 + C 0.00000000 0.00000000 6.73000000 &END CELL &COORD - SCALED -Ta 0.50000000 0.00000000 0.50000000 1.23450000 -2.13821672 3.36500000 -Ta 0.00000000 0.50000000 0.16666667 1.23450000 2.13821672 1.12166669 -Ta 0.50000000 0.50000000 0.83333333 2.46900000 0.00000000 5.60833331 -Ge 0.16400000 0.32800000 0.50000000 1.21474800 0.70133508 3.36500000 -Ge -0.32800000 -0.16400000 0.16666667 -1.21474800 0.70133508 1.12166669 -Ge 0.16400000 -0.16400000 0.83333333 0.00000000 -1.40267017 5.60833331 -Ge -0.16400000 -0.32800000 0.50000000 -1.21474800 -0.70133508 3.36500000 -Ge 0.32800000 0.16400000 0.16666667 1.21474800 -0.70133508 1.12166669 -Ge -0.16400000 0.16400000 0.83333333 0.00000000 1.40267017 5.60833331 + SCALED + Ta 0.50000000 0.00000000 0.50000000 1.23450000 -2.13821672 3.36500000 + Ta 0.00000000 0.50000000 0.16666667 1.23450000 2.13821672 1.12166669 + Ta 0.50000000 0.50000000 0.83333333 2.46900000 0.00000000 5.60833331 + Ge 0.16400000 0.32800000 0.50000000 1.21474800 0.70133508 3.36500000 + Ge -0.32800000 -0.16400000 0.16666667 -1.21474800 0.70133508 1.12166669 + Ge 0.16400000 -0.16400000 0.83333333 0.00000000 -1.40267017 5.60833331 + Ge -0.16400000 -0.32800000 0.50000000 -1.21474800 -0.70133508 3.36500000 + Ge 0.32800000 0.16400000 0.16666667 1.21474800 -0.70133508 1.12166669 + Ge -0.16400000 0.16400000 0.83333333 0.00000000 1.40267017 5.60833331 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 622 - &END - &END + CHECK_SYMMETRY 622 + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_21_CrSi2 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_21_Mg2Ni.inp b/tests/QS/regtest-sym-2/c_21_Mg2Ni.inp index 665243f1a4..97601e10ab 100644 --- a/tests/QS/regtest-sym-2/c_21_Mg2Ni.inp +++ b/tests/QS/regtest-sym-2/c_21_Mg2Ni.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_21_Mg2Ni + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,43 +17,39 @@ &END DFT &SUBSYS &CELL -#Mg_2 Ni & P6_222-D_6^4 #180 & hP18 & Villars and Calvert, Pearson's Handbook IV - A 2.60535000 -4.51259857 0.00000000 - B 2.60535000 4.51259857 0.00000000 - C 0.00000000 0.00000000 13.24370000 + #Mg_2 Ni & P6_222-D_6^4 #180 & hP18 & Villars and Calvert, Pearson's Handbook IV + A 2.60535000 -4.51259857 0.00000000 + B 2.60535000 4.51259857 0.00000000 + C 0.00000000 0.00000000 13.24370000 &END CELL &COORD - SCALED -Ni 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 6.62185000 -Ni 0.00000000 0.00000000 0.16666667 0.00000000 0.00000000 2.20728334 -Ni 0.00000000 0.00000000 -0.16666667 0.00000000 0.00000000 -2.20728334 -Ni 0.50000000 0.00000000 0.00000000 1.30267500 -2.25629929 0.00000000 -Ni 0.00000000 0.50000000 0.66666667 1.30267500 2.25629929 8.82913334 -Ni 0.50000000 0.50000000 0.33333333 2.60535000 0.00000000 4.41456666 -Mg 0.50000000 0.00000000 0.16260000 1.30267500 -2.25629929 2.15342562 -Mg 0.00000000 0.50000000 -0.17073333 1.30267500 2.25629929 -2.26114104 -Mg 0.50000000 0.50000000 0.49593333 2.60535000 0.00000000 6.56799228 -Mg 0.50000000 0.00000000 -0.16260000 1.30267500 -2.25629929 -2.15342562 -Mg 0.00000000 0.50000000 0.50406667 1.30267500 2.25629929 6.67570772 -Mg 0.50000000 0.50000000 0.17073333 2.60535000 0.00000000 2.26114104 -Mg 0.16260000 0.32520000 0.00000000 1.27088973 0.73374853 0.00000000 -Mg -0.32520000 -0.16260000 0.66666667 -1.27088973 0.73374853 8.82913334 -Mg 0.16260000 -0.16260000 0.33333333 0.00000000 -1.46749706 4.41456666 -Mg -0.16260000 -0.32520000 0.00000000 -1.27088973 -0.73374853 0.00000000 -Mg 0.32520000 0.16260000 0.66666667 1.27088973 -0.73374853 8.82913334 -Mg -0.16260000 0.16260000 0.33333333 0.00000000 1.46749706 4.41456666 + SCALED + Ni 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 6.62185000 + Ni 0.00000000 0.00000000 0.16666667 0.00000000 0.00000000 2.20728334 + Ni 0.00000000 0.00000000 -0.16666667 0.00000000 0.00000000 -2.20728334 + Ni 0.50000000 0.00000000 0.00000000 1.30267500 -2.25629929 0.00000000 + Ni 0.00000000 0.50000000 0.66666667 1.30267500 2.25629929 8.82913334 + Ni 0.50000000 0.50000000 0.33333333 2.60535000 0.00000000 4.41456666 + Mg 0.50000000 0.00000000 0.16260000 1.30267500 -2.25629929 2.15342562 + Mg 0.00000000 0.50000000 -0.17073333 1.30267500 2.25629929 -2.26114104 + Mg 0.50000000 0.50000000 0.49593333 2.60535000 0.00000000 6.56799228 + Mg 0.50000000 0.00000000 -0.16260000 1.30267500 -2.25629929 -2.15342562 + Mg 0.00000000 0.50000000 0.50406667 1.30267500 2.25629929 6.67570772 + Mg 0.50000000 0.50000000 0.17073333 2.60535000 0.00000000 2.26114104 + Mg 0.16260000 0.32520000 0.00000000 1.27088973 0.73374853 0.00000000 + Mg -0.32520000 -0.16260000 0.66666667 -1.27088973 0.73374853 8.82913334 + Mg 0.16260000 -0.16260000 0.33333333 0.00000000 -1.46749706 4.41456666 + Mg -0.16260000 -0.32520000 0.00000000 -1.27088973 -0.73374853 0.00000000 + Mg 0.32520000 0.16260000 0.66666667 1.27088973 -0.73374853 8.82913334 + Mg -0.16260000 0.16260000 0.33333333 0.00000000 1.46749706 4.41456666 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 622 - &END - &END + CHECK_SYMMETRY 622 + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_21_Mg2Ni - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_21_bainite.inp b/tests/QS/regtest-sym-2/c_21_bainite.inp index 0509910888..ec13d33680 100644 --- a/tests/QS/regtest-sym-2/c_21_bainite.inp +++ b/tests/QS/regtest-sym-2/c_21_bainite.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_21_bainite + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,33 +17,29 @@ &END DFT &SUBSYS &CELL -#Bainite (Fe_3C) & P6_322 & #182 D_6^6 & hP8 - A 2.38350000 -4.12834310 0.00000000 - B 2.38350000 4.12834310 0.00000000 - C 0.00000000 0.00000000 4.35400000 + #Bainite (Fe_3C) & P6_322 & #182 D_6^6 & hP8 + A 2.38350000 -4.12834310 0.00000000 + B 2.38350000 4.12834310 0.00000000 + C 0.00000000 0.00000000 4.35400000 &END CELL &COORD - SCALED -C 0.33333330 0.66666670 0.75000000 2.38350000 1.37611464 3.26550000 -C 0.66666670 0.33333330 0.25000000 2.38350000 -1.37611464 1.08850000 -Fe 0.33300000 0.00000000 0.00000000 0.79370550 -1.37473825 0.00000000 -Fe 0.00000000 0.33300000 0.00000000 0.79370550 1.37473825 0.00000000 -Fe -0.33300000 -0.33300000 0.00000000 -1.58741100 0.00000000 0.00000000 -Fe -0.33300000 0.00000000 0.50000000 -0.79370550 1.37473825 2.17700000 -Fe 0.00000000 -0.33300000 0.50000000 -0.79370550 -1.37473825 2.17700000 -Fe 0.33300000 0.33300000 0.50000000 1.58741100 0.00000000 2.17700000 + SCALED + C 0.33333330 0.66666670 0.75000000 2.38350000 1.37611464 3.26550000 + C 0.66666670 0.33333330 0.25000000 2.38350000 -1.37611464 1.08850000 + Fe 0.33300000 0.00000000 0.00000000 0.79370550 -1.37473825 0.00000000 + Fe 0.00000000 0.33300000 0.00000000 0.79370550 1.37473825 0.00000000 + Fe -0.33300000 -0.33300000 0.00000000 -1.58741100 0.00000000 0.00000000 + Fe -0.33300000 0.00000000 0.50000000 -0.79370550 1.37473825 2.17700000 + Fe 0.00000000 -0.33300000 0.50000000 -0.79370550 -1.37473825 2.17700000 + Fe 0.33300000 0.33300000 0.50000000 1.58741100 0.00000000 2.17700000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 622 - &END - &END + CHECK_SYMMETRY 622 + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_21_bainite - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_21_bquartz.inp b/tests/QS/regtest-sym-2/c_21_bquartz.inp index a62512c67c..66815e1cce 100644 --- a/tests/QS/regtest-sym-2/c_21_bquartz.inp +++ b/tests/QS/regtest-sym-2/c_21_bquartz.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_21_bquartz + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,34 +17,30 @@ &END DFT &SUBSYS &CELL -#SiO_2 & beta quartz & P6_{2}22-D_6^4 #180 (cj) & hP9 & Kihara, European J. of Mineralogy 2, 63 (1990) & T = 848 K - A 2.49825000 -4.32709593 0.00000000 - B 2.49825000 4.32709593 0.00000000 - C 0.00000000 0.00000000 5.45700000 + #SiO_2 & beta quartz & P6_{2}22-D_6^4 #180 (cj) & hP9 & Kihara, European J. of Mineralogy 2, 63 (1990) & T = 848 K + A 2.49825000 -4.32709593 0.00000000 + B 2.49825000 4.32709593 0.00000000 + C 0.00000000 0.00000000 5.45700000 &END CELL &COORD - SCALED -Si 0.50000000 0.00000000 0.00000000 1.24912500 -2.16354796 0.00000000 -Si 0.00000000 0.50000000 0.66666667 1.24912500 2.16354796 3.63800002 -Si 0.50000000 0.50000000 0.33333333 2.49825000 0.00000000 1.81899998 -O 0.20760000 0.41520000 0.50000000 1.55591010 0.89830512 2.72850000 -O -0.41520000 -0.20760000 0.16666667 -1.55591010 0.89830512 0.90950002 -O 0.20760000 -0.20760000 0.83333333 0.00000000 -1.79661023 4.54749998 -O -0.20760000 -0.41520000 0.50000000 -1.55591010 -0.89830512 2.72850000 -O 0.41520000 0.20760000 0.16666667 1.55591010 -0.89830512 0.90950002 -O -0.20760000 0.20760000 0.83333333 0.00000000 1.79661023 4.54749998 + SCALED + Si 0.50000000 0.00000000 0.00000000 1.24912500 -2.16354796 0.00000000 + Si 0.00000000 0.50000000 0.66666667 1.24912500 2.16354796 3.63800002 + Si 0.50000000 0.50000000 0.33333333 2.49825000 0.00000000 1.81899998 + O 0.20760000 0.41520000 0.50000000 1.55591010 0.89830512 2.72850000 + O -0.41520000 -0.20760000 0.16666667 -1.55591010 0.89830512 0.90950002 + O 0.20760000 -0.20760000 0.83333333 0.00000000 -1.79661023 4.54749998 + O -0.20760000 -0.41520000 0.50000000 -1.55591010 -0.89830512 2.72850000 + O 0.41520000 0.20760000 0.16666667 1.55591010 -0.89830512 0.90950002 + O -0.20760000 0.20760000 0.83333333 0.00000000 1.79661023 4.54749998 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 622 - &END - &END + CHECK_SYMMETRY 622 + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_21_bquartz - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_22_Al5C3N.inp b/tests/QS/regtest-sym-2/c_22_Al5C3N.inp index fe2034ad45..fb4602e54c 100644 --- a/tests/QS/regtest-sym-2/c_22_Al5C3N.inp +++ b/tests/QS/regtest-sym-2/c_22_Al5C3N.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_22_Al5C3N + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,43 +17,39 @@ &END DFT &SUBSYS &CELL -#Al_5 C_3 N & E9_4 & P6_3mc-C_{6v}^4 #186 & cP18 & Strukturbericht III pp. 73-4 - A 1.64000000 -2.84056332 0.00000000 - B 1.64000000 2.84056332 0.00000000 - C 0.00000000 0.00000000 21.55000000 + #Al_5 C_3 N & E9_4 & P6_3mc-C_{6v}^4 #186 & cP18 & Strukturbericht III pp. 73-4 + A 1.64000000 -2.84056332 0.00000000 + B 1.64000000 2.84056332 0.00000000 + C 0.00000000 0.00000000 21.55000000 &END CELL &COORD - SCALED -Al 0.00000000 0.00000000 0.15000000 0.00000000 0.00000000 3.23250000 -Al 0.00000000 0.00000000 0.65000000 0.00000000 0.00000000 14.00750000 -Al 0.33333333 0.66666667 0.04450000 1.64000000 0.94685444 0.95897500 -Al 0.66666667 0.33333333 0.54450000 1.64000000 -0.94685444 11.73397500 -Al 0.33333333 0.66666667 0.45600000 1.64000000 0.94685444 9.82680000 -Al 0.66666667 0.33333333 0.95600000 1.64000000 -0.94685444 20.60180000 -Al 0.00000000 0.00000000 0.34500000 0.00000000 0.00000000 7.43475000 -Al 0.00000000 0.00000000 0.84500000 0.00000000 0.00000000 18.20975000 -Al 0.33333333 0.66666667 0.24000000 1.64000000 0.94685444 5.17200000 -Al 0.66666667 0.33333333 0.74000000 1.64000000 -0.94685444 15.94700000 -C 0.33333333 0.66666667 0.13300000 1.64000000 0.94685444 2.86615000 -C 0.66666667 0.33333333 0.63300000 1.64000000 -0.94685444 13.64115000 -C 0.00000000 0.00000000 0.00140000 0.00000000 0.00000000 0.03017000 -C 0.00000000 0.00000000 0.50140000 0.00000000 0.00000000 10.80517000 -C 0.33333333 0.66666667 0.36900000 1.64000000 0.94685444 7.95195000 -C 0.66666667 0.33333333 0.86900000 1.64000000 -0.94685444 18.72695000 -N 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 5.38750000 -N 0.00000000 0.00000000 0.75000000 0.00000000 0.00000000 16.16250000 + SCALED + Al 0.00000000 0.00000000 0.15000000 0.00000000 0.00000000 3.23250000 + Al 0.00000000 0.00000000 0.65000000 0.00000000 0.00000000 14.00750000 + Al 0.33333333 0.66666667 0.04450000 1.64000000 0.94685444 0.95897500 + Al 0.66666667 0.33333333 0.54450000 1.64000000 -0.94685444 11.73397500 + Al 0.33333333 0.66666667 0.45600000 1.64000000 0.94685444 9.82680000 + Al 0.66666667 0.33333333 0.95600000 1.64000000 -0.94685444 20.60180000 + Al 0.00000000 0.00000000 0.34500000 0.00000000 0.00000000 7.43475000 + Al 0.00000000 0.00000000 0.84500000 0.00000000 0.00000000 18.20975000 + Al 0.33333333 0.66666667 0.24000000 1.64000000 0.94685444 5.17200000 + Al 0.66666667 0.33333333 0.74000000 1.64000000 -0.94685444 15.94700000 + C 0.33333333 0.66666667 0.13300000 1.64000000 0.94685444 2.86615000 + C 0.66666667 0.33333333 0.63300000 1.64000000 -0.94685444 13.64115000 + C 0.00000000 0.00000000 0.00140000 0.00000000 0.00000000 0.03017000 + C 0.00000000 0.00000000 0.50140000 0.00000000 0.00000000 10.80517000 + C 0.33333333 0.66666667 0.36900000 1.64000000 0.94685444 7.95195000 + C 0.66666667 0.33333333 0.86900000 1.64000000 -0.94685444 18.72695000 + N 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 5.38750000 + N 0.00000000 0.00000000 0.75000000 0.00000000 0.00000000 16.16250000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 6mm - &END - &END + CHECK_SYMMETRY 6mm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_22_Al5C3N - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_22_BN.inp b/tests/QS/regtest-sym-2/c_22_BN.inp index fba4b7370a..5e6db02f8d 100644 --- a/tests/QS/regtest-sym-2/c_22_BN.inp +++ b/tests/QS/regtest-sym-2/c_22_BN.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_22_BN + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,29 +17,25 @@ &END DFT &SUBSYS &CELL -#BN (old structure) & P6_3mc & C_{6h}^4 & #186 & hP4 & B12 & Structure Reports 18, 125-6 (1941) & with exaggerated z - A 1.25500000 -2.17372376 0.00000000 - B 1.25500000 2.17372376 0.00000000 - C 0.00000000 0.00000000 6.70000000 + #BN (old structure) & P6_3mc & C_{6h}^4 & #186 & hP4 & B12 & Structure Reports 18, 125-6 (1941) & with exaggerated z + A 1.25500000 -2.17372376 0.00000000 + B 1.25500000 2.17372376 0.00000000 + C 0.00000000 0.00000000 6.70000000 &END CELL &COORD - SCALED -N 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 3.35000000 -B 0.33333333 0.66666667 0.10000000 1.25500000 0.72457459 0.67000000 -B 0.66666667 0.33333333 0.60000000 1.25500000 -0.72457459 4.02000000 + SCALED + N 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + N 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 3.35000000 + B 0.33333333 0.66666667 0.10000000 1.25500000 0.72457459 0.67000000 + B 0.66666667 0.33333333 0.60000000 1.25500000 -0.72457459 4.02000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 6mm - &END - &END + CHECK_SYMMETRY 6mm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_22_BN - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_22_bgraphite.inp b/tests/QS/regtest-sym-2/c_22_bgraphite.inp index 1999a02b9c..c57cce4da6 100644 --- a/tests/QS/regtest-sym-2/c_22_bgraphite.inp +++ b/tests/QS/regtest-sym-2/c_22_bgraphite.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_22_bgraphite + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,29 +17,25 @@ &END DFT &SUBSYS &CELL -#Graphite (buckled hexagonal) & P6_3mc & C_{6h}^4 & #186 & hP4 & Wyckoff Vol. I, p. 26 - A 1.22800000 -2.12695839 0.00000000 - B 1.22800000 2.12695839 0.00000000 - C 0.00000000 0.00000000 6.69600000 + #Graphite (buckled hexagonal) & P6_3mc & C_{6h}^4 & #186 & hP4 & Wyckoff Vol. I, p. 26 + A 1.22800000 -2.12695839 0.00000000 + B 1.22800000 2.12695839 0.00000000 + C 0.00000000 0.00000000 6.69600000 &END CELL &COORD - SCALED -C 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 3.34800000 -C 0.33333333 0.66666667 0.10000000 1.22800000 0.70898613 0.66960000 -C 0.66666667 0.33333333 0.60000000 1.22800000 -0.70898613 4.01760000 + SCALED + C 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + C 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 3.34800000 + C 0.33333333 0.66666667 0.10000000 1.22800000 0.70898613 0.66960000 + C 0.66666667 0.33333333 0.60000000 1.22800000 -0.70898613 4.01760000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 6mm - &END - &END + CHECK_SYMMETRY 6mm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_22_bgraphite - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_22_moissanite4.inp b/tests/QS/regtest-sym-2/c_22_moissanite4.inp index 280d29fbdb..3f609c59be 100644 --- a/tests/QS/regtest-sym-2/c_22_moissanite4.inp +++ b/tests/QS/regtest-sym-2/c_22_moissanite4.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_22_moissanite4 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,33 +17,29 @@ &END DFT &SUBSYS &CELL -#CSi (Moissanite-4H) & P6_3mc-C_{6v}^4 #186 & hP8 & Bauer et al., Acta Cryst A 57, 60 (2001) - A 1.54025500 -2.66779992 0.00000000 - B 1.54025500 2.66779992 0.00000000 - C 0.00000000 0.00000000 10.08480000 + #CSi (Moissanite-4H) & P6_3mc-C_{6v}^4 #186 & hP8 & Bauer et al., Acta Cryst A 57, 60 (2001) + A 1.54025500 -2.66779992 0.00000000 + B 1.54025500 2.66779992 0.00000000 + C 0.00000000 0.00000000 10.08480000 &END CELL &COORD - SCALED -Si 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 5.04240000 -C 0.00000000 0.00000000 0.18750000 0.00000000 0.00000000 1.89090000 -C 0.00000000 0.00000000 0.68750000 0.00000000 0.00000000 6.93330000 -Si 0.33333333 0.66666667 0.24982500 1.54025500 0.88926664 2.51943516 -Si 0.66666667 0.33333333 0.74982500 1.54025500 -0.88926664 7.56183516 -C 0.33333333 0.66666667 0.43732500 1.54025500 0.88926664 4.41033516 -C 0.66666667 0.33333333 0.93732500 1.54025500 -0.88926664 9.45273516 + SCALED + Si 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Si 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 5.04240000 + C 0.00000000 0.00000000 0.18750000 0.00000000 0.00000000 1.89090000 + C 0.00000000 0.00000000 0.68750000 0.00000000 0.00000000 6.93330000 + Si 0.33333333 0.66666667 0.24982500 1.54025500 0.88926664 2.51943516 + Si 0.66666667 0.33333333 0.74982500 1.54025500 -0.88926664 7.56183516 + C 0.33333333 0.66666667 0.43732500 1.54025500 0.88926664 4.41033516 + C 0.66666667 0.33333333 0.93732500 1.54025500 -0.88926664 9.45273516 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 6mm - &END - &END + CHECK_SYMMETRY 6mm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_22_moissanite4 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_22_moissanite6.inp b/tests/QS/regtest-sym-2/c_22_moissanite6.inp index d31fa44eee..9ad7b9731f 100644 --- a/tests/QS/regtest-sym-2/c_22_moissanite6.inp +++ b/tests/QS/regtest-sym-2/c_22_moissanite6.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_22_moissanite6 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,37 +17,33 @@ &END DFT &SUBSYS &CELL -#CSi (Moissanite-6H) P6_3mc (C^4_{6v}, #186) & hP12 & W subs for Si - A 1.54035000 -2.66796446 .00000000 - B 1.54035000 2.66796446 .00000000 - C .00000000 .00000000 15.11740000 + #CSi (Moissanite-6H) P6_3mc (C^4_{6v}, #186) & hP12 & W subs for Si + A 1.54035000 -2.66796446 .00000000 + B 1.54035000 2.66796446 .00000000 + C .00000000 .00000000 15.11740000 &END CELL &COORD - SCALED -C .00000000 .00000000 .12540000 .00000000 .00000000 1.89572196 -C .00000000 .00000000 .62540000 .00000000 .00000000 9.45442196 -W .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -W .00000000 .00000000 .50000000 .00000000 .00000000 7.55870000 -C .33333333 .66666667 .79190000 1.54035000 .88932149 11.97146906 -C .66666667 .33333333 .29190000 1.54035000 -.88932149 4.41276906 -C .33333333 .66666667 .45840000 1.54035000 .88932149 6.92981616 -C .66666667 .33333333 -.04160000 1.54035000 -.88932149 -.62888384 -W .33333333 .66666667 .66670000 1.54035000 .88932149 10.07877058 -W .66666667 .33333333 .16670000 1.54035000 -.88932149 2.52007058 -W .33333333 .66666667 .33320000 1.54035000 .88932149 5.03711768 -W .66666667 .33333333 -.16680000 1.54035000 -.88932149 -2.52158232 + SCALED + C .00000000 .00000000 .12540000 .00000000 .00000000 1.89572196 + C .00000000 .00000000 .62540000 .00000000 .00000000 9.45442196 + W .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 + W .00000000 .00000000 .50000000 .00000000 .00000000 7.55870000 + C .33333333 .66666667 .79190000 1.54035000 .88932149 11.97146906 + C .66666667 .33333333 .29190000 1.54035000 -.88932149 4.41276906 + C .33333333 .66666667 .45840000 1.54035000 .88932149 6.92981616 + C .66666667 .33333333 -.04160000 1.54035000 -.88932149 -.62888384 + W .33333333 .66666667 .66670000 1.54035000 .88932149 10.07877058 + W .66666667 .33333333 .16670000 1.54035000 -.88932149 2.52007058 + W .33333333 .66666667 .33320000 1.54035000 .88932149 5.03711768 + W .66666667 .33333333 -.16680000 1.54035000 -.88932149 -2.52158232 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 6mm - &END - &END + CHECK_SYMMETRY 6mm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_22_moissanite6 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_22_wurzite.inp b/tests/QS/regtest-sym-2/c_22_wurzite.inp index b3dc96dffd..bf3d03c1bd 100644 --- a/tests/QS/regtest-sym-2/c_22_wurzite.inp +++ b/tests/QS/regtest-sym-2/c_22_wurzite.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_22_wurzite + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,29 +17,25 @@ &END DFT &SUBSYS &CELL -#Wurtzite & B4 & ZnS & P6_3mc #186 & hP4 - A 1.91135000 -3.31055531 0.00000000 - B 1.91135000 3.31055531 0.00000000 - C 0.00000000 0.00000000 6.26070000 + #Wurtzite & B4 & ZnS & P6_3mc #186 & hP4 + A 1.91135000 -3.31055531 0.00000000 + B 1.91135000 3.31055531 0.00000000 + C 0.00000000 0.00000000 6.26070000 &END CELL &COORD - SCALED -Zn 0.33333333 0.66666667 0.00000000 1.91135000 1.10351844 0.00000000 -Zn 0.66666667 0.33333333 0.50000000 1.91135000 -1.10351844 3.13035000 -S 0.33333333 0.66666667 0.37480000 1.91135000 1.10351844 2.34651036 -S 0.66666667 0.33333333 -0.12520000 1.91135000 -1.10351844 -0.78383964 + SCALED + Zn 0.33333333 0.66666667 0.00000000 1.91135000 1.10351844 0.00000000 + Zn 0.66666667 0.33333333 0.50000000 1.91135000 -1.10351844 3.13035000 + S 0.33333333 0.66666667 0.37480000 1.91135000 1.10351844 2.34651036 + S 0.66666667 0.33333333 -0.12520000 1.91135000 -1.10351844 -0.78383964 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 6mm - &END - &END + CHECK_SYMMETRY 6mm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_22_wurzite - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_23_Fe2P.inp b/tests/QS/regtest-sym-2/c_23_Fe2P.inp index 94632debd6..e8a004e5c2 100644 --- a/tests/QS/regtest-sym-2/c_23_Fe2P.inp +++ b/tests/QS/regtest-sym-2/c_23_Fe2P.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT c_23_Fe2P + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -5,7 +10,7 @@ &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -13,34 +18,30 @@ &END DFT &SUBSYS &CELL -#Fe_2P & C22 & hP9 & P(-6)2m-D_{3h}^3 #183 & Pearson's Handbook - A 2.93375000 -5.08140406 0.00000000 - B 2.93375000 5.08140406 0.00000000 - C 0.00000000 0.00000000 3.45810000 + #Fe_2P & C22 & hP9 & P(-6)2m-D_{3h}^3 #183 & Pearson's Handbook + A 2.93375000 -5.08140406 0.00000000 + B 2.93375000 5.08140406 0.00000000 + C 0.00000000 0.00000000 3.45810000 &END CELL &COORD - SCALED -P 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 1.72905000 -P 0.33333333 0.66666667 0.00000000 2.93375000 1.69380135 0.00000000 -P 0.66666667 0.33333333 0.00000000 2.93375000 -1.69380135 0.00000000 -Fe 0.25600000 0.00000000 0.00000000 0.75104000 -1.30083944 0.00000000 -Fe 0.00000000 0.25600000 0.00000000 0.75104000 1.30083944 0.00000000 -Fe -0.25600000 -0.25600000 0.00000000 -1.50208000 0.00000000 0.00000000 -Fe 0.59400000 0.00000000 0.50000000 1.74264750 -3.01835401 1.72905000 -Fe 0.00000000 0.59400000 0.50000000 1.74264750 3.01835401 1.72905000 -Fe -0.59400000 -0.59400000 0.50000000 -3.48529500 0.00000000 1.72905000 + SCALED + P 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 1.72905000 + P 0.33333333 0.66666667 0.00000000 2.93375000 1.69380135 0.00000000 + P 0.66666667 0.33333333 0.00000000 2.93375000 -1.69380135 0.00000000 + Fe 0.25600000 0.00000000 0.00000000 0.75104000 -1.30083944 0.00000000 + Fe 0.00000000 0.25600000 0.00000000 0.75104000 1.30083944 0.00000000 + Fe -0.25600000 -0.25600000 0.00000000 -1.50208000 0.00000000 0.00000000 + Fe 0.59400000 0.00000000 0.50000000 1.74264750 -3.01835401 1.72905000 + Fe 0.00000000 0.59400000 0.50000000 1.74264750 3.01835401 1.72905000 + Fe -0.59400000 -0.59400000 0.50000000 -3.48529500 0.00000000 1.72905000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY <6>m2 - &END - &END + CHECK_SYMMETRY <6>m2 + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_23_Fe2P - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_23_KAgCN2.inp b/tests/QS/regtest-sym-2/c_23_KAgCN2.inp index c682bb5a79..e061d0de38 100644 --- a/tests/QS/regtest-sym-2/c_23_KAgCN2.inp +++ b/tests/QS/regtest-sym-2/c_23_KAgCN2.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_23_KAgCN2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,61 +17,57 @@ &END DFT &SUBSYS &CELL -#KAg(CN)_2 & P(-3)1c-D_{3d}^2 #163 & hP36 & F5_10 & Strukturbereicht III p. 82-3 - A 3.69200000 -6.39473158 0.00000000 - B 3.69200000 6.39473158 0.00000000 - C 0.00000000 0.00000000 17.55000000 + #KAg(CN)_2 & P(-3)1c-D_{3d}^2 #163 & hP36 & F5_10 & Strukturbereicht III p. 82-3 + A 3.69200000 -6.39473158 0.00000000 + B 3.69200000 6.39473158 0.00000000 + C 0.00000000 0.00000000 17.55000000 &END CELL &COORD - SCALED -K 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 8.77500000 -K 0.33333333 0.66666667 0.01000000 3.69200000 2.13157719 0.17550000 -K 0.33333333 0.66666667 0.49000000 3.69200000 2.13157719 8.59950000 -K 0.66666667 0.33333333 -0.01000000 3.69200000 -2.13157719 -0.17550000 -K 0.66666667 0.33333333 0.51000000 3.69200000 -2.13157719 8.95050000 -Ag -0.16666667 0.16666667 0.25000000 0.00000000 2.13157719 4.38750000 -Ag -0.16666667 -0.33333333 0.25000000 -1.84600000 -1.06578860 4.38750000 -Ag 0.33333333 0.16666667 0.25000000 1.84600000 -1.06578860 4.38750000 -Ag 0.16666667 -0.16666667 0.75000000 0.00000000 -2.13157719 13.16250000 -Ag 0.16666667 0.33333333 0.75000000 1.84600000 1.06578860 13.16250000 -Ag -0.33333333 -0.16666667 0.75000000 -1.84600000 1.06578860 13.16250000 -C 0.29500000 0.33333333 -0.14100000 2.31980667 0.24513138 -2.47455000 -C -0.33333333 -0.03833333 -0.14100000 -1.37219333 1.88644582 -2.47455000 -C 0.03833333 -0.29500000 -0.14100000 -0.94761333 -2.13157719 -2.47455000 -C -0.33333333 -0.29500000 0.64100000 -2.31980667 0.24513138 11.24955000 -C 0.03833333 0.33333333 0.64100000 1.37219333 1.88644582 11.24955000 -C 0.29500000 -0.03833333 0.64100000 0.94761333 -2.13157719 11.24955000 -C -0.29500000 -0.33333333 0.14100000 -2.31980667 -0.24513138 2.47455000 -C 0.33333333 0.03833333 0.14100000 1.37219333 -1.88644582 2.47455000 -C -0.03833333 0.29500000 0.14100000 0.94761333 2.13157719 2.47455000 -C 0.33333333 0.29500000 0.35900000 2.31980667 -0.24513138 6.30045000 -C -0.03833333 -0.33333333 0.35900000 -1.37219333 -1.88644582 6.30045000 -C -0.29500000 0.03833333 0.35900000 -0.94761333 2.13157719 6.30045000 -N 0.36500000 0.33333333 -0.08300000 2.57824667 -0.20249983 -1.45665000 -N -0.33333333 0.03166667 -0.08300000 -1.11375333 2.33407703 -1.45665000 -N -0.03166667 -0.36500000 -0.08300000 -1.46449333 -2.13157719 -1.45665000 -N -0.33333333 -0.36500000 0.58300000 -2.57824667 -0.20249983 10.23165000 -N -0.03166667 0.33333333 0.58300000 1.11375333 2.33407703 10.23165000 -N 0.36500000 0.03166667 0.58300000 1.46449333 -2.13157719 10.23165000 -N -0.36500000 -0.33333333 0.08300000 -2.57824667 0.20249983 1.45665000 -N 0.33333333 -0.03166667 0.08300000 1.11375333 -2.33407703 1.45665000 -N 0.03166667 0.36500000 0.08300000 1.46449333 2.13157719 1.45665000 -N 0.33333333 0.36500000 0.41700000 2.57824667 0.20249983 7.31835000 -N 0.03166667 -0.33333333 0.41700000 -1.11375333 -2.33407703 7.31835000 -N -0.36500000 -0.03166667 0.41700000 -1.46449333 2.13157719 7.31835000 + SCALED + K 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + K 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 8.77500000 + K 0.33333333 0.66666667 0.01000000 3.69200000 2.13157719 0.17550000 + K 0.33333333 0.66666667 0.49000000 3.69200000 2.13157719 8.59950000 + K 0.66666667 0.33333333 -0.01000000 3.69200000 -2.13157719 -0.17550000 + K 0.66666667 0.33333333 0.51000000 3.69200000 -2.13157719 8.95050000 + Ag -0.16666667 0.16666667 0.25000000 0.00000000 2.13157719 4.38750000 + Ag -0.16666667 -0.33333333 0.25000000 -1.84600000 -1.06578860 4.38750000 + Ag 0.33333333 0.16666667 0.25000000 1.84600000 -1.06578860 4.38750000 + Ag 0.16666667 -0.16666667 0.75000000 0.00000000 -2.13157719 13.16250000 + Ag 0.16666667 0.33333333 0.75000000 1.84600000 1.06578860 13.16250000 + Ag -0.33333333 -0.16666667 0.75000000 -1.84600000 1.06578860 13.16250000 + C 0.29500000 0.33333333 -0.14100000 2.31980667 0.24513138 -2.47455000 + C -0.33333333 -0.03833333 -0.14100000 -1.37219333 1.88644582 -2.47455000 + C 0.03833333 -0.29500000 -0.14100000 -0.94761333 -2.13157719 -2.47455000 + C -0.33333333 -0.29500000 0.64100000 -2.31980667 0.24513138 11.24955000 + C 0.03833333 0.33333333 0.64100000 1.37219333 1.88644582 11.24955000 + C 0.29500000 -0.03833333 0.64100000 0.94761333 -2.13157719 11.24955000 + C -0.29500000 -0.33333333 0.14100000 -2.31980667 -0.24513138 2.47455000 + C 0.33333333 0.03833333 0.14100000 1.37219333 -1.88644582 2.47455000 + C -0.03833333 0.29500000 0.14100000 0.94761333 2.13157719 2.47455000 + C 0.33333333 0.29500000 0.35900000 2.31980667 -0.24513138 6.30045000 + C -0.03833333 -0.33333333 0.35900000 -1.37219333 -1.88644582 6.30045000 + C -0.29500000 0.03833333 0.35900000 -0.94761333 2.13157719 6.30045000 + N 0.36500000 0.33333333 -0.08300000 2.57824667 -0.20249983 -1.45665000 + N -0.33333333 0.03166667 -0.08300000 -1.11375333 2.33407703 -1.45665000 + N -0.03166667 -0.36500000 -0.08300000 -1.46449333 -2.13157719 -1.45665000 + N -0.33333333 -0.36500000 0.58300000 -2.57824667 -0.20249983 10.23165000 + N -0.03166667 0.33333333 0.58300000 1.11375333 2.33407703 10.23165000 + N 0.36500000 0.03166667 0.58300000 1.46449333 -2.13157719 10.23165000 + N -0.36500000 -0.33333333 0.08300000 -2.57824667 0.20249983 1.45665000 + N 0.33333333 -0.03166667 0.08300000 1.11375333 -2.33407703 1.45665000 + N 0.03166667 0.36500000 0.08300000 1.46449333 2.13157719 1.45665000 + N 0.33333333 0.36500000 0.41700000 2.57824667 0.20249983 7.31835000 + N 0.03166667 -0.33333333 0.41700000 -1.11375333 -2.33407703 7.31835000 + N -0.36500000 -0.03166667 0.41700000 -1.46449333 2.13157719 7.31835000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY <6>m2 - &END - &END + CHECK_SYMMETRY <6>m2 + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_23_KAgCN2 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_23_calcite.inp b/tests/QS/regtest-sym-2/c_23_calcite.inp index 6735dbd521..b3568ea327 100644 --- a/tests/QS/regtest-sym-2/c_23_calcite.inp +++ b/tests/QS/regtest-sym-2/c_23_calcite.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_23_calcite + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,35 +17,31 @@ &END DFT &SUBSYS &CELL -#CaCO_3 & R(-3)c [D^6_{3d}] (#167) & hR10 & calcite & Rhombohedral Lattice - A 2.87538675 .00000000 5.67289618 - B -1.43769337 2.49015797 5.67289618 - C -1.43769337 -2.49015797 5.67289618 + #CaCO_3 & R(-3)c [D^6_{3d}] (#167) & hR10 & calcite & Rhombohedral Lattice + A 2.87538675 .00000000 5.67289618 + B -1.43769337 2.49015797 5.67289618 + C -1.43769337 -2.49015797 5.67289618 &END CELL &COORD - SCALED -Ca .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -Ca .50000000 .50000000 .50000000 .00000000 .00000000 8.50934427 -C .25000000 .25000000 .25000000 .00000000 .00000000 4.25467213 -C .75000000 .75000000 .75000000 .00000000 -.00000000 12.76401640 -O .00700000 .49300000 .25000000 -1.04807847 .60510839 4.25467213 -O .49300000 .25000000 .00700000 1.04807847 .60510839 4.25467213 -O .25000000 .00700000 .49300000 .00000000 -1.21021677 4.25467213 -O -.00700000 .50700000 .75000000 -1.82730828 -.60510839 7.09112022 -O .50700000 .75000000 -.00700000 .38961490 1.88504958 7.09112022 -O .75000000 -.00700000 .50700000 1.43769337 -1.27994119 7.09112022 + SCALED + Ca .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 + Ca .50000000 .50000000 .50000000 .00000000 .00000000 8.50934427 + C .25000000 .25000000 .25000000 .00000000 .00000000 4.25467213 + C .75000000 .75000000 .75000000 .00000000 -.00000000 12.76401640 + O .00700000 .49300000 .25000000 -1.04807847 .60510839 4.25467213 + O .49300000 .25000000 .00700000 1.04807847 .60510839 4.25467213 + O .25000000 .00700000 .49300000 .00000000 -1.21021677 4.25467213 + O -.00700000 .50700000 .75000000 -1.82730828 -.60510839 7.09112022 + O .50700000 .75000000 -.00700000 .38961490 1.88504958 7.09112022 + O .75000000 -.00700000 .50700000 1.43769337 -1.27994119 7.09112022 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY <6>m2 - &END - &END + CHECK_SYMMETRY <6>m2 + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_23_calcite - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_24_AlB4Mg.inp b/tests/QS/regtest-sym-2/c_24_AlB4Mg.inp index 9456f2d1e7..58a542bc61 100644 --- a/tests/QS/regtest-sym-2/c_24_AlB4Mg.inp +++ b/tests/QS/regtest-sym-2/c_24_AlB4Mg.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT c_24_AlB4Mg + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -5,7 +10,7 @@ &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -13,31 +18,27 @@ &END DFT &SUBSYS &CELL -#AlB_4Mg & P6/mmm - D_{6h}^1 (#191) & hP6 & cond-mat/0204015 - A 1.52218000 -2.63649310 0.00000000 - B 1.52218000 2.63649310 0.00000000 - C 0.00000000 0.00000000 6.71248000 + #AlB_4Mg & P6/mmm - D_{6h}^1 (#191) & hP6 & cond-mat/0204015 + A 1.52218000 -2.63649310 0.00000000 + B 1.52218000 2.63649310 0.00000000 + C 0.00000000 0.00000000 6.71248000 &END CELL &COORD - SCALED -Al 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Mg 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 3.35624000 -B 0.33333333 0.66666667 0.24130000 1.52218000 0.87883103 1.61972142 -B 0.66666667 0.33333333 0.24130000 1.52218000 -0.87883103 1.61972142 -B 0.66666667 0.33333333 -0.24130000 1.52218000 -0.87883103 -1.61972142 -B 0.33333333 0.66666667 -0.24130000 1.52218000 0.87883103 -1.61972142 + SCALED + Al 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Mg 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 3.35624000 + B 0.33333333 0.66666667 0.24130000 1.52218000 0.87883103 1.61972142 + B 0.66666667 0.33333333 0.24130000 1.52218000 -0.87883103 1.61972142 + B 0.66666667 0.33333333 -0.24130000 1.52218000 -0.87883103 -1.61972142 + B 0.33333333 0.66666667 -0.24130000 1.52218000 0.87883103 -1.61972142 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 6/mmm - &END - &END + CHECK_SYMMETRY 6/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_24_AlB4Mg - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_24_AlCCr2.inp b/tests/QS/regtest-sym-2/c_24_AlCCr2.inp index e5355ebb77..f8fd1e6b1f 100644 --- a/tests/QS/regtest-sym-2/c_24_AlCCr2.inp +++ b/tests/QS/regtest-sym-2/c_24_AlCCr2.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_24_AlCCr2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,33 +17,29 @@ &END DFT &SUBSYS &CELL -#AlCCr2 & P6_3/mmc & #194 & D_{6h}^4 & hP8 - A 1.43000000 -2.47683265 0.00000000 - B 1.43000000 2.47683265 0.00000000 - C 0.00000000 0.00000000 12.82000000 + #AlCCr2 & P6_3/mmc & #194 & D_{6h}^4 & hP8 + A 1.43000000 -2.47683265 0.00000000 + B 1.43000000 2.47683265 0.00000000 + C 0.00000000 0.00000000 12.82000000 &END CELL &COORD - SCALED -C 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 6.41000000 -Al 0.66666667 0.33333333 0.25000000 1.43000000 -0.82561088 3.20500000 -Al 0.33333333 0.66666667 0.75000000 1.43000000 0.82561088 9.61500000 -Cr 0.33333333 0.66666667 0.08600000 1.43000000 0.82561088 1.10252000 -Cr 0.66666667 0.33333333 0.58600000 1.43000000 -0.82561088 7.51252000 -Cr 0.66666667 0.33333333 -0.08600000 1.43000000 -0.82561088 -1.10252000 -Cr 0.33333333 0.66666667 0.41400000 1.43000000 0.82561088 5.30748000 + SCALED + C 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + C 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 6.41000000 + Al 0.66666667 0.33333333 0.25000000 1.43000000 -0.82561088 3.20500000 + Al 0.33333333 0.66666667 0.75000000 1.43000000 0.82561088 9.61500000 + Cr 0.33333333 0.66666667 0.08600000 1.43000000 0.82561088 1.10252000 + Cr 0.66666667 0.33333333 0.58600000 1.43000000 -0.82561088 7.51252000 + Cr 0.66666667 0.33333333 -0.08600000 1.43000000 -0.82561088 -1.10252000 + Cr 0.33333333 0.66666667 0.41400000 1.43000000 0.82561088 5.30748000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 6/mmm - &END - &END + CHECK_SYMMETRY 6/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_24_AlCCr2 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_24_AlN3Ti4.inp b/tests/QS/regtest-sym-2/c_24_AlN3Ti4.inp index 4789124262..7a49e2087a 100644 --- a/tests/QS/regtest-sym-2/c_24_AlN3Ti4.inp +++ b/tests/QS/regtest-sym-2/c_24_AlN3Ti4.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_24_AlN3Ti4 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,41 +17,37 @@ &END DFT &SUBSYS &CELL -#Al N_3 Ti_4 & P6_3/mmc & #194 & D_{6h}^4 & hP16 & MAX phase - A 1.49400000 -2.58768391 0.00000000 - B 1.49400000 2.58768391 0.00000000 - C 0.00000000 0.00000000 23.37200000 + #Al N_3 Ti_4 & P6_3/mmc & #194 & D_{6h}^4 & hP16 & MAX phase + A 1.49400000 -2.58768391 0.00000000 + B 1.49400000 2.58768391 0.00000000 + C 0.00000000 0.00000000 23.37200000 &END CELL &COORD - SCALED -N 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 11.68600000 -Al 0.33333333 0.66666667 0.25000000 1.49400000 0.86256130 5.84300000 -Al 0.66666667 0.33333333 0.75000000 1.49400000 -0.86256130 17.52900000 -Ti 0.33333333 0.66666667 0.05390000 1.49400000 0.86256130 1.25975080 -Ti 0.66666667 0.33333333 0.55390000 1.49400000 -0.86256130 12.94575080 -Ti 0.66666667 0.33333333 -0.05390000 1.49400000 -0.86256130 -1.25975080 -Ti 0.33333333 0.66666667 0.44610000 1.49400000 0.86256130 10.42624920 -Ti 0.00000000 0.00000000 0.15430000 0.00000000 0.00000000 3.60629960 -Ti 0.00000000 0.00000000 0.65430000 0.00000000 0.00000000 15.29229960 -Ti 0.00000000 0.00000000 -0.15430000 0.00000000 0.00000000 -3.60629960 -Ti 0.00000000 0.00000000 0.34570000 0.00000000 0.00000000 8.07970040 -N 0.33333333 0.66666667 0.60500000 1.49400000 0.86256130 14.14006000 -N 0.66666667 0.33333333 0.10500000 1.49400000 -0.86256130 2.45406000 -N 0.66666667 0.33333333 0.39500000 1.49400000 -0.86256130 9.23194000 -N 0.33333333 0.66666667 -0.10500000 1.49400000 0.86256130 -2.45406000 + SCALED + N 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + N 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 11.68600000 + Al 0.33333333 0.66666667 0.25000000 1.49400000 0.86256130 5.84300000 + Al 0.66666667 0.33333333 0.75000000 1.49400000 -0.86256130 17.52900000 + Ti 0.33333333 0.66666667 0.05390000 1.49400000 0.86256130 1.25975080 + Ti 0.66666667 0.33333333 0.55390000 1.49400000 -0.86256130 12.94575080 + Ti 0.66666667 0.33333333 -0.05390000 1.49400000 -0.86256130 -1.25975080 + Ti 0.33333333 0.66666667 0.44610000 1.49400000 0.86256130 10.42624920 + Ti 0.00000000 0.00000000 0.15430000 0.00000000 0.00000000 3.60629960 + Ti 0.00000000 0.00000000 0.65430000 0.00000000 0.00000000 15.29229960 + Ti 0.00000000 0.00000000 -0.15430000 0.00000000 0.00000000 -3.60629960 + Ti 0.00000000 0.00000000 0.34570000 0.00000000 0.00000000 8.07970040 + N 0.33333333 0.66666667 0.60500000 1.49400000 0.86256130 14.14006000 + N 0.66666667 0.33333333 0.10500000 1.49400000 -0.86256130 2.45406000 + N 0.66666667 0.33333333 0.39500000 1.49400000 -0.86256130 9.23194000 + N 0.33333333 0.66666667 -0.10500000 1.49400000 0.86256130 -2.45406000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 6/mmm - &END - &END + CHECK_SYMMETRY 6/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_24_AlN3Ti4 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_24_AsTi.inp b/tests/QS/regtest-sym-2/c_24_AsTi.inp index b8b41c2052..180f85a57a 100644 --- a/tests/QS/regtest-sym-2/c_24_AsTi.inp +++ b/tests/QS/regtest-sym-2/c_24_AsTi.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_24_AsTi + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,33 +17,29 @@ &END DFT &SUBSYS &CELL -#AsTi & P6_3/mmc-D_{6h}^4 #194 & hP8 & B_i & Wyckoff Vol I, 148 - A 1.82100000 -3.15406452 0.00000000 - B 1.82100000 3.15406452 0.00000000 - C 0.00000000 0.00000000 12.06400000 + #AsTi & P6_3/mmc-D_{6h}^4 #194 & hP8 & B_i & Wyckoff Vol I, 148 + A 1.82100000 -3.15406452 0.00000000 + B 1.82100000 3.15406452 0.00000000 + C 0.00000000 0.00000000 12.06400000 &END CELL &COORD - SCALED -As 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 6.03200000 -As 0.66666667 0.33333333 0.25000000 1.82100000 -1.05135484 3.01600000 -As 0.33333333 0.66666667 0.75000000 1.82100000 1.05135484 9.04800000 -Ti 0.33333333 0.66666667 0.12500000 1.82100000 1.05135484 1.50800000 -Ti 0.33333333 0.66666667 0.37500000 1.82100000 1.05135484 4.52400000 -Ti 0.66666667 0.33333333 -0.12500000 1.82100000 -1.05135484 -1.50800000 -Ti 0.66666667 0.33333333 0.62500000 1.82100000 -1.05135484 7.54000000 + SCALED + As 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + As 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 6.03200000 + As 0.66666667 0.33333333 0.25000000 1.82100000 -1.05135484 3.01600000 + As 0.33333333 0.66666667 0.75000000 1.82100000 1.05135484 9.04800000 + Ti 0.33333333 0.66666667 0.12500000 1.82100000 1.05135484 1.50800000 + Ti 0.33333333 0.66666667 0.37500000 1.82100000 1.05135484 4.52400000 + Ti 0.66666667 0.33333333 -0.12500000 1.82100000 -1.05135484 -1.50800000 + Ti 0.66666667 0.33333333 0.62500000 1.82100000 -1.05135484 7.54000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 6/mmm - &END - &END + CHECK_SYMMETRY 6/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_24_AsTi - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_24_BNk.inp b/tests/QS/regtest-sym-2/c_24_BNk.inp index 24a84c592f..48f93ca713 100644 --- a/tests/QS/regtest-sym-2/c_24_BNk.inp +++ b/tests/QS/regtest-sym-2/c_24_BNk.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_24_BNk + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,29 +17,25 @@ &END DFT &SUBSYS &CELL -#BN & P6_3/mmc & D_{6h}^4 & #194 & B_k & hP4 - A 1.25200000 -2.16852761 0.00000000 - B 1.25200000 2.16852761 0.00000000 - C 0.00000000 0.00000000 6.66120000 + #BN & P6_3/mmc & D_{6h}^4 & #194 & B_k & hP4 + A 1.25200000 -2.16852761 0.00000000 + B 1.25200000 2.16852761 0.00000000 + C 0.00000000 0.00000000 6.66120000 &END CELL &COORD - SCALED -B 0.33333333 0.66666667 0.25000000 1.25200000 0.72284254 1.66530000 -B 0.66666667 0.33333333 0.75000000 1.25200000 -0.72284254 4.99590000 -N 0.66666667 0.33333333 0.25000000 1.25200000 -0.72284254 1.66530000 -N 0.33333333 0.66666667 0.75000000 1.25200000 0.72284254 4.99590000 + SCALED + B 0.33333333 0.66666667 0.25000000 1.25200000 0.72284254 1.66530000 + B 0.66666667 0.33333333 0.75000000 1.25200000 -0.72284254 4.99590000 + N 0.66666667 0.33333333 0.25000000 1.25200000 -0.72284254 1.66530000 + N 0.33333333 0.66666667 0.75000000 1.25200000 0.72284254 4.99590000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 6/mmm - &END - &END + CHECK_SYMMETRY 6/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_24_BNk - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_24_CMo.inp b/tests/QS/regtest-sym-2/c_24_CMo.inp index dc50497e7c..9108e0d962 100644 --- a/tests/QS/regtest-sym-2/c_24_CMo.inp +++ b/tests/QS/regtest-sym-2/c_24_CMo.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_24_CMo + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,37 +17,33 @@ &END DFT &SUBSYS &CELL -#CMo & P6_3/mmc & #194 & D_{6h}^4 & hP12 - A 1.50500000 -2.60673647 0.00000000 - B 1.50500000 2.60673647 0.00000000 - C 0.00000000 0.00000000 14.61000000 + #CMo & P6_3/mmc & #194 & D_{6h}^4 & hP12 + A 1.50500000 -2.60673647 0.00000000 + B 1.50500000 2.60673647 0.00000000 + C 0.00000000 0.00000000 14.61000000 &END CELL &COORD - SCALED -C 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 7.30500000 -Mo 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 3.65250000 -Mo 0.00000000 0.00000000 0.75000000 0.00000000 0.00000000 10.95750000 -C 0.33333333 0.66666667 0.66600000 1.50500000 0.86891216 9.73026000 -C 0.66666667 0.33333333 0.16600000 1.50500000 -0.86891216 2.42526000 -C 0.66666667 0.33333333 0.33400000 1.50500000 -0.86891216 4.87974000 -C 0.33333333 0.66666667 -0.16600000 1.50500000 0.86891216 -2.42526000 -Mo 0.33333333 0.66666667 0.08300000 1.50500000 0.86891216 1.21263000 -Mo 0.66666667 0.33333333 0.58300000 1.50500000 -0.86891216 8.51763000 -Mo 0.66666667 0.33333333 -0.08300000 1.50500000 -0.86891216 -1.21263000 -Mo 0.33333333 0.66666667 0.41700000 1.50500000 0.86891216 6.09237000 + SCALED + C 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + C 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 7.30500000 + Mo 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 3.65250000 + Mo 0.00000000 0.00000000 0.75000000 0.00000000 0.00000000 10.95750000 + C 0.33333333 0.66666667 0.66600000 1.50500000 0.86891216 9.73026000 + C 0.66666667 0.33333333 0.16600000 1.50500000 -0.86891216 2.42526000 + C 0.66666667 0.33333333 0.33400000 1.50500000 -0.86891216 4.87974000 + C 0.33333333 0.66666667 -0.16600000 1.50500000 0.86891216 -2.42526000 + Mo 0.33333333 0.66666667 0.08300000 1.50500000 0.86891216 1.21263000 + Mo 0.66666667 0.33333333 0.58300000 1.50500000 -0.86891216 8.51763000 + Mo 0.66666667 0.33333333 -0.08300000 1.50500000 -0.86891216 -1.21263000 + Mo 0.33333333 0.66666667 0.41700000 1.50500000 0.86891216 6.09237000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 6/mmm - &END - &END + CHECK_SYMMETRY 6/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_24_CMo - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_24_CaCu5.inp b/tests/QS/regtest-sym-2/c_24_CaCu5.inp index 075fa62cfa..0002b4a638 100644 --- a/tests/QS/regtest-sym-2/c_24_CaCu5.inp +++ b/tests/QS/regtest-sym-2/c_24_CaCu5.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT c_24_CaCu5 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -5,7 +10,7 @@ &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -13,31 +18,27 @@ &END DFT &SUBSYS &CELL -#CaCu_5 & P6/mmm (#191) D_{6h}^1 & hR6 & D2_d - A 2.54100000 -4.40114110 0.00000000 - B 2.54100000 4.40114110 0.00000000 - C 0.00000000 0.00000000 4.07800000 + #CaCu_5 & P6/mmm (#191) D_{6h}^1 & hR6 & D2_d + A 2.54100000 -4.40114110 0.00000000 + B 2.54100000 4.40114110 0.00000000 + C 0.00000000 0.00000000 4.07800000 &END CELL &COORD - SCALED -Ca 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 0.33333333 0.66666667 0.00000000 2.54100000 1.46704703 0.00000000 -Cu 0.66666667 0.33333333 0.00000000 2.54100000 -1.46704703 0.00000000 -Cu 0.50000000 0.00000000 0.50000000 1.27050000 -2.20057055 2.03900000 -Cu 0.00000000 0.50000000 0.50000000 1.27050000 2.20057055 2.03900000 -Cu 0.50000000 0.50000000 0.50000000 2.54100000 0.00000000 2.03900000 + SCALED + Ca 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Cu 0.33333333 0.66666667 0.00000000 2.54100000 1.46704703 0.00000000 + Cu 0.66666667 0.33333333 0.00000000 2.54100000 -1.46704703 0.00000000 + Cu 0.50000000 0.00000000 0.50000000 1.27050000 -2.20057055 2.03900000 + Cu 0.00000000 0.50000000 0.50000000 1.27050000 2.20057055 2.03900000 + Cu 0.50000000 0.50000000 0.50000000 2.54100000 0.00000000 2.03900000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 6/mmm - &END - &END + CHECK_SYMMETRY 6/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_24_CaCu5 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_24_CaIn2.inp b/tests/QS/regtest-sym-2/c_24_CaIn2.inp index 097832ac12..7244229d85 100644 --- a/tests/QS/regtest-sym-2/c_24_CaIn2.inp +++ b/tests/QS/regtest-sym-2/c_24_CaIn2.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_24_CaIn2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,31 +17,27 @@ &END DFT &SUBSYS &CELL -#CaIn_2 & P6_3/mmc-D_{6h}^4 #194 & hP6 & Pearson, Alloys, pp. 499-500 - A 2.44750000 -4.23919435 0.00000000 - B 2.44750000 4.23919435 0.00000000 - C 0.00000000 0.00000000 7.75000000 + #CaIn_2 & P6_3/mmc-D_{6h}^4 #194 & hP6 & Pearson, Alloys, pp. 499-500 + A 2.44750000 -4.23919435 0.00000000 + B 2.44750000 4.23919435 0.00000000 + C 0.00000000 0.00000000 7.75000000 &END CELL &COORD - SCALED -Ca 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 1.93750000 -Ca 0.00000000 0.00000000 0.75000000 0.00000000 0.00000000 5.81250000 -In 0.33333333 0.66666667 0.04500000 2.44750000 1.41306481 0.34875000 -In 0.66666667 0.33333333 -0.04500000 2.44750000 -1.41306481 -0.34875000 -In 0.33333333 0.66666667 0.45500000 2.44750000 1.41306481 3.52625000 -In 0.66666667 0.33333333 0.54500000 2.44750000 -1.41306481 4.22375000 + SCALED + Ca 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 1.93750000 + Ca 0.00000000 0.00000000 0.75000000 0.00000000 0.00000000 5.81250000 + In 0.33333333 0.66666667 0.04500000 2.44750000 1.41306481 0.34875000 + In 0.66666667 0.33333333 -0.04500000 2.44750000 -1.41306481 -0.34875000 + In 0.33333333 0.66666667 0.45500000 2.44750000 1.41306481 3.52625000 + In 0.66666667 0.33333333 0.54500000 2.44750000 -1.41306481 4.22375000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 6/mmm - &END - &END + CHECK_SYMMETRY 6/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_24_CaIn2 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_24_CoSn.inp b/tests/QS/regtest-sym-2/c_24_CoSn.inp index 0b3e9c2742..e86a206b42 100644 --- a/tests/QS/regtest-sym-2/c_24_CoSn.inp +++ b/tests/QS/regtest-sym-2/c_24_CoSn.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT c_24_CoSn + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -5,7 +10,7 @@ &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -13,31 +18,27 @@ &END DFT &SUBSYS &CELL -#CoSn & P6/mmm (#191) D_{6h}^1 & hP6 & B35 - A 2.63400000 -4.56222183 0.00000000 - B 2.63400000 4.56222183 0.00000000 - C 0.00000000 0.00000000 4.24900000 + #CoSn & P6/mmm (#191) D_{6h}^1 & hP6 & B35 + A 2.63400000 -4.56222183 0.00000000 + B 2.63400000 4.56222183 0.00000000 + C 0.00000000 0.00000000 4.24900000 &END CELL &COORD - SCALED -Sn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.33333333 0.66666667 0.50000000 2.63400000 1.52074061 2.12450000 -Sn 0.66666667 0.33333333 0.50000000 2.63400000 -1.52074061 2.12450000 -Co 0.50000000 0.00000000 0.00000000 1.31700000 -2.28111091 0.00000000 -Co 0.00000000 0.50000000 0.00000000 1.31700000 2.28111091 0.00000000 -Co 0.50000000 0.50000000 0.00000000 2.63400000 0.00000000 0.00000000 + SCALED + Sn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Sn 0.33333333 0.66666667 0.50000000 2.63400000 1.52074061 2.12450000 + Sn 0.66666667 0.33333333 0.50000000 2.63400000 -1.52074061 2.12450000 + Co 0.50000000 0.00000000 0.00000000 1.31700000 -2.28111091 0.00000000 + Co 0.00000000 0.50000000 0.00000000 1.31700000 2.28111091 0.00000000 + Co 0.50000000 0.50000000 0.00000000 2.63400000 0.00000000 0.00000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 6/mmm - &END - &END + CHECK_SYMMETRY 6/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_24_CoSn - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_24_Ctb.inp b/tests/QS/regtest-sym-2/c_24_Ctb.inp index c3b7d94d60..16c30d3774 100644 --- a/tests/QS/regtest-sym-2/c_24_Ctb.inp +++ b/tests/QS/regtest-sym-2/c_24_Ctb.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_24_Ctb + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,31 +17,27 @@ &END DFT &SUBSYS &CELL -#C in (P6_3/mmc; #194) Peter Schultz's 4-fold coordinated 3 member rings - A 2.20825700 -3.82481300 .00000000 - B 2.20825700 3.82481300 .00000000 - C .00000000 .00000000 2.51034600 + #C in (P6_3/mmc; #194) Peter Schultz's 4-fold coordinated 3 member rings + A 2.20825700 -3.82481300 .00000000 + B 2.20825700 3.82481300 .00000000 + C .00000000 .00000000 2.51034600 &END CELL &COORD - SCALED -C .44783900 .89567800 .25000000 2.96683082 1.71290043 .62758650 -C -.89567800 -.44783900 .25000000 -2.96683082 1.71290043 .62758650 -C .44783900 -.44783900 .25000000 .00000000 -3.42580086 .62758650 -C -.44783900 -.89567800 .75000000 -2.96683082 -1.71290043 1.88275950 -C .89567800 .44783900 .75000000 2.96683082 -1.71290043 1.88275950 -C -.44783900 .44783900 .75000000 .00000000 3.42580086 1.88275950 + SCALED + C .44783900 .89567800 .25000000 2.96683082 1.71290043 .62758650 + C -.89567800 -.44783900 .25000000 -2.96683082 1.71290043 .62758650 + C .44783900 -.44783900 .25000000 .00000000 -3.42580086 .62758650 + C -.44783900 -.89567800 .75000000 -2.96683082 -1.71290043 1.88275950 + C .89567800 .44783900 .75000000 2.96683082 -1.71290043 1.88275950 + C -.44783900 .44783900 .75000000 .00000000 3.42580086 1.88275950 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 6/mmm - &END - &END + CHECK_SYMMETRY 6/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_24_Ctb - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_24_Cu2Te.inp b/tests/QS/regtest-sym-2/c_24_Cu2Te.inp index 754cfbda4d..b2860090ba 100644 --- a/tests/QS/regtest-sym-2/c_24_Cu2Te.inp +++ b/tests/QS/regtest-sym-2/c_24_Cu2Te.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_24_Cu2Te + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,31 +17,27 @@ &END DFT &SUBSYS &CELL -#Cu_2 Te & P6/mmm & #191 & tP6 & C_h - A 2.11850000 -3.66934964 .00000000 - B 2.11850000 3.66934964 .00000000 - C .00000000 .00000000 7.27400000 + #Cu_2 Te & P6/mmm & #191 & tP6 & C_h + A 2.11850000 -3.66934964 .00000000 + B 2.11850000 3.66934964 .00000000 + C .00000000 .00000000 7.27400000 &END CELL &COORD - SCALED -Te .00000000 .00000000 .30600000 .00000000 .00000000 2.22584400 -Te .00000000 .00000000 -.30600000 .00000000 .00000000 -2.22584400 -Cu .33333333 .66666667 .16000000 2.11850000 1.22311655 1.16384000 -Cu .66666667 .33333333 .16000000 2.11850000 -1.22311655 1.16384000 -Cu .33333333 .66666667 -.16000000 2.11850000 1.22311655 -1.16384000 -Cu .66666667 .33333333 -.16000000 2.11850000 -1.22311655 -1.16384000 + SCALED + Te .00000000 .00000000 .30600000 .00000000 .00000000 2.22584400 + Te .00000000 .00000000 -.30600000 .00000000 .00000000 -2.22584400 + Cu .33333333 .66666667 .16000000 2.11850000 1.22311655 1.16384000 + Cu .66666667 .33333333 .16000000 2.11850000 -1.22311655 1.16384000 + Cu .33333333 .66666667 -.16000000 2.11850000 1.22311655 -1.16384000 + Cu .66666667 .33333333 -.16000000 2.11850000 -1.22311655 -1.16384000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 6/mmm - &END - &END + CHECK_SYMMETRY 6/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_24_Cu2Te - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_24_CuS.inp b/tests/QS/regtest-sym-2/c_24_CuS.inp index 4280fb3737..5681789bb8 100644 --- a/tests/QS/regtest-sym-2/c_24_CuS.inp +++ b/tests/QS/regtest-sym-2/c_24_CuS.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_24_CuS + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,37 +17,33 @@ &END DFT &SUBSYS &CELL -#CuS & P6_3/mmc (#194, D^4_{6h}) & hP12 & B18 - A 1.87850000 -3.25365744 0.00000000 - B 1.87850000 3.25365744 0.00000000 - C 0.00000000 0.00000000 16.19100000 + #CuS & P6_3/mmc (#194, D^4_{6h}) & hP12 & B18 + A 1.87850000 -3.25365744 0.00000000 + B 1.87850000 3.25365744 0.00000000 + C 0.00000000 0.00000000 16.19100000 &END CELL &COORD - SCALED -S 0.33333333 0.66666667 0.25000000 1.87850000 1.08455248 4.04775000 -S 0.66666667 0.33333333 0.75000000 1.87850000 -1.08455248 12.14325000 -Cu 0.33333333 0.66666667 0.75000000 1.87850000 1.08455248 12.14325000 -Cu 0.66666667 0.33333333 0.25000000 1.87850000 -1.08455248 4.04775000 -S 0.00000000 0.00000000 0.06900000 0.00000000 0.00000000 1.11717900 -S 0.00000000 0.00000000 -0.06900000 0.00000000 0.00000000 -1.11717900 -S 0.00000000 0.00000000 0.56900000 0.00000000 0.00000000 9.21267900 -S 0.00000000 0.00000000 0.43100000 0.00000000 0.00000000 6.97832100 -Cu 0.33333333 0.66666667 0.11970000 1.87850000 1.08455248 1.93806270 -Cu 0.66666667 0.33333333 -0.11970000 1.87850000 -1.08455248 -1.93806270 -Cu 0.66666667 0.33333333 0.61970000 1.87850000 -1.08455248 10.03356270 -Cu 0.33333333 0.66666667 0.38030000 1.87850000 1.08455248 6.15743730 + SCALED + S 0.33333333 0.66666667 0.25000000 1.87850000 1.08455248 4.04775000 + S 0.66666667 0.33333333 0.75000000 1.87850000 -1.08455248 12.14325000 + Cu 0.33333333 0.66666667 0.75000000 1.87850000 1.08455248 12.14325000 + Cu 0.66666667 0.33333333 0.25000000 1.87850000 -1.08455248 4.04775000 + S 0.00000000 0.00000000 0.06900000 0.00000000 0.00000000 1.11717900 + S 0.00000000 0.00000000 -0.06900000 0.00000000 0.00000000 -1.11717900 + S 0.00000000 0.00000000 0.56900000 0.00000000 0.00000000 9.21267900 + S 0.00000000 0.00000000 0.43100000 0.00000000 0.00000000 6.97832100 + Cu 0.33333333 0.66666667 0.11970000 1.87850000 1.08455248 1.93806270 + Cu 0.66666667 0.33333333 -0.11970000 1.87850000 -1.08455248 -1.93806270 + Cu 0.66666667 0.33333333 0.61970000 1.87850000 -1.08455248 10.03356270 + Cu 0.33333333 0.66666667 0.38030000 1.87850000 1.08455248 6.15743730 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 6/mmm - &END - &END + CHECK_SYMMETRY 6/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_24_CuS - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_24_InNi2.inp b/tests/QS/regtest-sym-2/c_24_InNi2.inp index 4c0968af9a..6e764b18c0 100644 --- a/tests/QS/regtest-sym-2/c_24_InNi2.inp +++ b/tests/QS/regtest-sym-2/c_24_InNi2.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_24_InNi2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,31 +17,27 @@ &END DFT &SUBSYS &CELL -#InNi_2 & P6_3/mmc-D_{6h}^4 #194 & hP6 & B8_2 & Pearson, Alloys, p. 530 - A 2.08950000 -3.61912016 0.00000000 - B 2.08950000 3.61912016 0.00000000 - C 0.00000000 0.00000000 5.13100000 + #InNi_2 & P6_3/mmc-D_{6h}^4 #194 & hP6 & B8_2 & Pearson, Alloys, p. 530 + A 2.08950000 -3.61912016 0.00000000 + B 2.08950000 3.61912016 0.00000000 + C 0.00000000 0.00000000 5.13100000 &END CELL &COORD - SCALED -Ni 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 2.56550000 -In 0.33333333 0.66666667 0.25000000 2.08950000 1.20637341 1.28275000 -In 0.66666667 0.33333333 0.75000000 2.08950000 -1.20637341 3.84825000 -Ni 0.66666667 0.33333333 0.25000000 2.08950000 -1.20637341 1.28275000 -Ni 0.33333333 0.66666667 0.75000000 2.08950000 1.20637341 3.84825000 + SCALED + Ni 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Ni 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 2.56550000 + In 0.33333333 0.66666667 0.25000000 2.08950000 1.20637341 1.28275000 + In 0.66666667 0.33333333 0.75000000 2.08950000 -1.20637341 3.84825000 + Ni 0.66666667 0.33333333 0.25000000 2.08950000 -1.20637341 1.28275000 + Ni 0.33333333 0.66666667 0.75000000 2.08950000 1.20637341 3.84825000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 6/mmm - &END - &END + CHECK_SYMMETRY 6/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_24_InNi2 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_24_Li3N.inp b/tests/QS/regtest-sym-2/c_24_Li3N.inp index d00df96365..f4394e14d6 100644 --- a/tests/QS/regtest-sym-2/c_24_Li3N.inp +++ b/tests/QS/regtest-sym-2/c_24_Li3N.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT c_24_Li3N + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -5,7 +10,7 @@ &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -13,29 +18,25 @@ &END DFT &SUBSYS &CELL -#Li_3 N & P6/mmm-D_{6h}^1 #191 & hP4 & Pearson, Alloys, p 503 - A 1.83250000 -3.17398310 0.00000000 - B 1.83250000 3.17398310 0.00000000 - C 0.00000000 0.00000000 3.89000000 + #Li_3 N & P6/mmm-D_{6h}^1 #191 & hP4 & Pearson, Alloys, p 503 + A 1.83250000 -3.17398310 0.00000000 + B 1.83250000 3.17398310 0.00000000 + C 0.00000000 0.00000000 3.89000000 &END CELL &COORD - SCALED -N 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Li 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 1.94500000 -Li 0.33333333 0.66666667 0.00000000 1.83250000 1.05799439 0.00000000 -Li 0.66666667 0.33333333 0.00000000 1.83250000 -1.05799439 0.00000000 + SCALED + N 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Li 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 1.94500000 + Li 0.33333333 0.66666667 0.00000000 1.83250000 1.05799439 0.00000000 + Li 0.66666667 0.33333333 0.00000000 1.83250000 -1.05799439 0.00000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 6/mmm - &END - &END + CHECK_SYMMETRY 6/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_24_Li3N - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_24_LiBC.inp b/tests/QS/regtest-sym-2/c_24_LiBC.inp index 8973913c4d..b3cd6e6dc4 100644 --- a/tests/QS/regtest-sym-2/c_24_LiBC.inp +++ b/tests/QS/regtest-sym-2/c_24_LiBC.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_24_LiBC + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,31 +17,27 @@ &END DFT &SUBSYS &CELL -#LiBC & P6_3/mmc-D_{6h}^4 #194 (acd) & hP6 & W\"orle et al., Z. Anorg. Allg. Che - A 1.37500000 -2.38156986 0.00000000 - B 1.37500000 2.38156986 0.00000000 - C 0.00000000 0.00000000 7.05800000 + #LiBC & P6_3/mmc-D_{6h}^4 #194 (acd) & hP6 & W\"orle et al., Z. Anorg. Allg. Che + A 1.37500000 -2.38156986 0.00000000 + B 1.37500000 2.38156986 0.00000000 + C 0.00000000 0.00000000 7.05800000 &END CELL &COORD - SCALED -Li 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Li 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 3.52900000 -B 0.33333333 0.66666667 0.25000000 1.37500000 0.79385662 1.76450000 -B 0.66666667 0.33333333 0.75000000 1.37500000 -0.79385662 5.29350000 -C 0.66666667 0.33333333 0.25000000 1.37500000 -0.79385662 1.76450000 -C 0.33333333 0.66666667 0.75000000 1.37500000 0.79385662 5.29350000 + SCALED + Li 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Li 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 3.52900000 + B 0.33333333 0.66666667 0.25000000 1.37500000 0.79385662 1.76450000 + B 0.66666667 0.33333333 0.75000000 1.37500000 -0.79385662 5.29350000 + C 0.66666667 0.33333333 0.25000000 1.37500000 -0.79385662 1.76450000 + C 0.33333333 0.66666667 0.75000000 1.37500000 0.79385662 5.29350000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 6/mmm - &END - &END + CHECK_SYMMETRY 6/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_24_LiBC - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_24_MoS2.inp b/tests/QS/regtest-sym-2/c_24_MoS2.inp index 867ebddaea..70da501963 100644 --- a/tests/QS/regtest-sym-2/c_24_MoS2.inp +++ b/tests/QS/regtest-sym-2/c_24_MoS2.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_24_MoS2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,31 +17,27 @@ &END DFT &SUBSYS &CELL -#MoS_2 & C7 & hP6 & P6_3/mmc-D_{6h}^4 #194 & Pearson's Handbook - A 1.58000000 -2.73664028 0.00000000 - B 1.58000000 2.73664028 0.00000000 - C 0.00000000 0.00000000 12.29000000 + #MoS_2 & C7 & hP6 & P6_3/mmc-D_{6h}^4 #194 & Pearson's Handbook + A 1.58000000 -2.73664028 0.00000000 + B 1.58000000 2.73664028 0.00000000 + C 0.00000000 0.00000000 12.29000000 &END CELL &COORD - SCALED -Mo 0.33333333 0.66666667 0.25000000 1.58000000 0.91221343 3.07250000 -Mo 0.66666667 0.33333333 0.75000000 1.58000000 -0.91221343 9.21750000 -S 0.33333333 0.66666667 0.62000000 1.58000000 0.91221343 7.61980000 -S 0.66666667 0.33333333 0.12000000 1.58000000 -0.91221343 1.47480000 -S 0.66666667 0.33333333 -0.62000000 1.58000000 -0.91221343 -7.61980000 -S 0.33333333 0.66666667 -0.12000000 1.58000000 0.91221343 -1.47480000 + SCALED + Mo 0.33333333 0.66666667 0.25000000 1.58000000 0.91221343 3.07250000 + Mo 0.66666667 0.33333333 0.75000000 1.58000000 -0.91221343 9.21750000 + S 0.33333333 0.66666667 0.62000000 1.58000000 0.91221343 7.61980000 + S 0.66666667 0.33333333 0.12000000 1.58000000 -0.91221343 1.47480000 + S 0.66666667 0.33333333 -0.62000000 1.58000000 -0.91221343 -7.61980000 + S 0.33333333 0.66666667 -0.12000000 1.58000000 0.91221343 -1.47480000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 6/mmm - &END - &END + CHECK_SYMMETRY 6/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_24_MoS2 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_24_Na3As.inp b/tests/QS/regtest-sym-2/c_24_Na3As.inp index 6e289abaaf..a4d8e087b4 100644 --- a/tests/QS/regtest-sym-2/c_24_Na3As.inp +++ b/tests/QS/regtest-sym-2/c_24_Na3As.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_24_Na3As + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,33 +17,29 @@ &END DFT &SUBSYS &CELL -#Na_3 As & P6_3/mmc & #194 & hcp & hP8 & D0_18 - A 2.54400000 -4.40633725 .00000000 - B 2.54400000 4.40633725 .00000000 - C .00000000 .00000000 8.98200000 + #Na_3 As & P6_3/mmc & #194 & hcp & hP8 & D0_18 + A 2.54400000 -4.40633725 .00000000 + B 2.54400000 4.40633725 .00000000 + C .00000000 .00000000 8.98200000 &END CELL &COORD - SCALED -As .33333333 .66666667 .25000000 2.54400000 1.46877911 2.24550000 -As .66666667 .33333333 .75000000 2.54400000 -1.46877911 6.73650000 -Na .00000000 .00000000 .25000000 .00000000 .00000000 2.24550000 -Na .00000000 .00000000 .75000000 .00000000 .00000000 6.73650000 -Na .33333333 .66666667 .58300000 2.54400000 1.46877911 5.23650600 -Na .66666667 .33333333 .41700000 2.54400000 -1.46877911 3.74549400 -Na .66666667 .33333333 .08300000 2.54400000 -1.46877911 .74550600 -Na .33333333 .66666667 -.08300000 2.54400000 1.46877911 -.74550600 + SCALED + As .33333333 .66666667 .25000000 2.54400000 1.46877911 2.24550000 + As .66666667 .33333333 .75000000 2.54400000 -1.46877911 6.73650000 + Na .00000000 .00000000 .25000000 .00000000 .00000000 2.24550000 + Na .00000000 .00000000 .75000000 .00000000 .00000000 6.73650000 + Na .33333333 .66666667 .58300000 2.54400000 1.46877911 5.23650600 + Na .66666667 .33333333 .41700000 2.54400000 -1.46877911 3.74549400 + Na .66666667 .33333333 .08300000 2.54400000 -1.46877911 .74550600 + Na .33333333 .66666667 -.08300000 2.54400000 1.46877911 -.74550600 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 6/mmm - &END - &END + CHECK_SYMMETRY 6/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_24_Na3As - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_24_Ni3Sn.inp b/tests/QS/regtest-sym-2/c_24_Ni3Sn.inp index b1bae0d6a2..7c45eec3c7 100644 --- a/tests/QS/regtest-sym-2/c_24_Ni3Sn.inp +++ b/tests/QS/regtest-sym-2/c_24_Ni3Sn.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_24_Ni3Sn + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,33 +17,29 @@ &END DFT &SUBSYS &CELL -#Ni_3 Sn & P6_3/mmc & #194 & hcp & hP8 & D0_19 - A 2.63750000 -4.56828400 .00000000 - B 2.63750000 4.56828400 .00000000 - C .00000000 .00000000 4.23400000 + #Ni_3 Sn & P6_3/mmc & #194 & hcp & hP8 & D0_19 + A 2.63750000 -4.56828400 .00000000 + B 2.63750000 4.56828400 .00000000 + C .00000000 .00000000 4.23400000 &END CELL &COORD - SCALED -Sn .33333333 .66666667 .25000000 2.63750000 1.52276136 1.05850000 -Sn .66666667 .33333333 .75000000 2.63750000 -1.52276136 3.17550000 -Ni .83300000 .66600000 .25000000 3.95361250 -.76290343 1.05850000 -Ni -.66600000 -.83300000 .25000000 -3.95361250 -.76290343 1.05850000 -Ni .83300000 -.83300000 .25000000 .00000000 -7.61076114 1.05850000 -Ni -.83300000 -.66600000 .75000000 -3.95361250 .76290343 3.17550000 -Ni .66600000 .83300000 .75000000 3.95361250 .76290343 3.17550000 -Ni -.83300000 .83300000 .75000000 .00000000 7.61076114 3.17550000 + SCALED + Sn .33333333 .66666667 .25000000 2.63750000 1.52276136 1.05850000 + Sn .66666667 .33333333 .75000000 2.63750000 -1.52276136 3.17550000 + Ni .83300000 .66600000 .25000000 3.95361250 -.76290343 1.05850000 + Ni -.66600000 -.83300000 .25000000 -3.95361250 -.76290343 1.05850000 + Ni .83300000 -.83300000 .25000000 .00000000 -7.61076114 1.05850000 + Ni -.83300000 -.66600000 .75000000 -3.95361250 .76290343 3.17550000 + Ni .66600000 .83300000 .75000000 3.95361250 .76290343 3.17550000 + Ni -.83300000 .83300000 .75000000 .00000000 7.61076114 3.17550000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 6/mmm - &END - &END + CHECK_SYMMETRY 6/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_24_Ni3Sn - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_24_NiAs.inp b/tests/QS/regtest-sym-2/c_24_NiAs.inp index 471750ee6d..e3ab089cdd 100644 --- a/tests/QS/regtest-sym-2/c_24_NiAs.inp +++ b/tests/QS/regtest-sym-2/c_24_NiAs.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_24_NiAs + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,29 +17,25 @@ &END DFT &SUBSYS &CELL -#AsNi & P6_3/mmc-D_{6h}^4 #194 & hP4 & B8_2 & Pearson, Alloys, p. 452 - A 1.80950000 -3.13414594 0.00000000 - B 1.80950000 3.13414594 0.00000000 - C 0.00000000 0.00000000 5.03400000 + #AsNi & P6_3/mmc-D_{6h}^4 #194 & hP4 & B8_2 & Pearson, Alloys, p. 452 + A 1.80950000 -3.13414594 0.00000000 + B 1.80950000 3.13414594 0.00000000 + C 0.00000000 0.00000000 5.03400000 &END CELL &COORD - SCALED -Ni 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 2.51700000 -As 0.33333333 0.66666667 0.25000000 1.80950000 1.04471533 1.25850000 -As 0.66666667 0.33333333 0.75000000 1.80950000 -1.04471533 3.77550000 + SCALED + Ni 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Ni 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 2.51700000 + As 0.33333333 0.66666667 0.25000000 1.80950000 1.04471533 1.25850000 + As 0.66666667 0.33333333 0.75000000 1.80950000 -1.04471533 3.77550000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 6/mmm - &END - &END + CHECK_SYMMETRY 6/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_24_NiAs - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_24_W2B5.inp b/tests/QS/regtest-sym-2/c_24_W2B5.inp index 2c3625a569..a159ef63fc 100644 --- a/tests/QS/regtest-sym-2/c_24_W2B5.inp +++ b/tests/QS/regtest-sym-2/c_24_W2B5.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_24_W2B5 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,39 +17,35 @@ &END DFT &SUBSYS &CELL -#W_2 B_5 & P6_3/mmc-D_{6h}^4 #194 & D8_h & hP14 & Wyckoff, Vol. II, pp. 188-9 - A 1.49100000 -2.58248775 0.00000000 - B 1.49100000 2.58248775 0.00000000 - C 0.00000000 0.00000000 13.87000000 + #W_2 B_5 & P6_3/mmc-D_{6h}^4 #194 & D8_h & hP14 & Wyckoff, Vol. II, pp. 188-9 + A 1.49100000 -2.58248775 0.00000000 + B 1.49100000 2.58248775 0.00000000 + C 0.00000000 0.00000000 13.87000000 &END CELL &COORD - SCALED -B 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -B 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 6.93500000 -B 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 3.46750000 -B 0.00000000 0.00000000 0.75000000 0.00000000 0.00000000 10.40250000 -B 0.66666667 0.33333333 0.25000000 1.49100000 -0.86082925 3.46750000 -B 0.33333333 0.66666667 0.75000000 1.49100000 0.86082925 10.40250000 -B 0.33333333 0.66666667 -0.02800000 1.49100000 0.86082925 -0.38836000 -B 0.66666667 0.33333333 0.02800000 1.49100000 -0.86082925 0.38836000 -B 0.66666667 0.33333333 0.47200000 1.49100000 -0.86082925 6.54664000 -B 0.33333333 0.66666667 0.52800000 1.49100000 0.86082925 7.32336000 -W 0.33333333 0.66666667 0.13900000 1.49100000 0.86082925 1.92793000 -W 0.66666667 0.33333333 -0.13900000 1.49100000 -0.86082925 -1.92793000 -W 0.66666667 0.33333333 0.63900000 1.49100000 -0.86082925 8.86293000 -W 0.33333333 0.66666667 0.36100000 1.49100000 0.86082925 5.00707000 + SCALED + B 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + B 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 6.93500000 + B 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 3.46750000 + B 0.00000000 0.00000000 0.75000000 0.00000000 0.00000000 10.40250000 + B 0.66666667 0.33333333 0.25000000 1.49100000 -0.86082925 3.46750000 + B 0.33333333 0.66666667 0.75000000 1.49100000 0.86082925 10.40250000 + B 0.33333333 0.66666667 -0.02800000 1.49100000 0.86082925 -0.38836000 + B 0.66666667 0.33333333 0.02800000 1.49100000 -0.86082925 0.38836000 + B 0.66666667 0.33333333 0.47200000 1.49100000 -0.86082925 6.54664000 + B 0.33333333 0.66666667 0.52800000 1.49100000 0.86082925 7.32336000 + W 0.33333333 0.66666667 0.13900000 1.49100000 0.86082925 1.92793000 + W 0.66666667 0.33333333 -0.13900000 1.49100000 -0.86082925 -1.92793000 + W 0.66666667 0.33333333 0.63900000 1.49100000 -0.86082925 8.86293000 + W 0.33333333 0.66666667 0.36100000 1.49100000 0.86082925 5.00707000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 6/mmm - &END - &END + CHECK_SYMMETRY 6/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_24_W2B5 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_24_aLa.inp b/tests/QS/regtest-sym-2/c_24_aLa.inp index cfbaf410d0..f2414fb40e 100644 --- a/tests/QS/regtest-sym-2/c_24_aLa.inp +++ b/tests/QS/regtest-sym-2/c_24_aLa.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_24_aLa + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,29 +17,25 @@ &END DFT &SUBSYS &CELL -#alpha La & P6_3/mmc (#194) & hP4 & A3' & Donohue, p. 87 - A 1.88500000 -3.26491577 .00000000 - B 1.88500000 3.26491577 .00000000 - C .00000000 .00000000 12.15900000 + #alpha La & P6_3/mmc (#194) & hP4 & A3' & Donohue, p. 87 + A 1.88500000 -3.26491577 .00000000 + B 1.88500000 3.26491577 .00000000 + C .00000000 .00000000 12.15900000 &END CELL &COORD - SCALED -La .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -La .00000000 .00000000 .50000000 .00000000 .00000000 6.07950000 -La .33333333 .66666667 .25000000 1.88500000 1.08830526 3.03975000 -La .66666667 .33333333 .75000000 1.88500000 -1.08830526 9.11925000 + SCALED + La .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 + La .00000000 .00000000 .50000000 .00000000 .00000000 6.07950000 + La .33333333 .66666667 .25000000 1.88500000 1.08830526 3.03975000 + La .66666667 .33333333 .75000000 1.88500000 -1.08830526 9.11925000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 6/mmm - &END - &END + CHECK_SYMMETRY 6/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_24_aLa - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_24_graphite.inp b/tests/QS/regtest-sym-2/c_24_graphite.inp index bff689a577..867647956d 100644 --- a/tests/QS/regtest-sym-2/c_24_graphite.inp +++ b/tests/QS/regtest-sym-2/c_24_graphite.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_24_graphite + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,29 +17,25 @@ &END DFT &SUBSYS &CELL -#Graphite (unbuckled hexagonal) & P6_3/mmc & D_{6h}^4 & #194 & A9 & hP4 & Wyckoff Vol. I, p. 26 - A 1.22800000 -2.12695839 0.00000000 - B 1.22800000 2.12695839 0.00000000 - C 0.00000000 0.00000000 6.69600000 + #Graphite (unbuckled hexagonal) & P6_3/mmc & D_{6h}^4 & #194 & A9 & hP4 & Wyckoff Vol. I, p. 26 + A 1.22800000 -2.12695839 0.00000000 + B 1.22800000 2.12695839 0.00000000 + C 0.00000000 0.00000000 6.69600000 &END CELL &COORD - SCALED -C 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 1.67400000 -C 0.00000000 0.00000000 0.75000000 0.00000000 0.00000000 5.02200000 -C 0.33333333 0.66666667 0.25000000 1.22800000 0.70898613 1.67400000 -C 0.66666667 0.33333333 0.75000000 1.22800000 -0.70898613 5.02200000 + SCALED + C 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 1.67400000 + C 0.00000000 0.00000000 0.75000000 0.00000000 0.00000000 5.02200000 + C 0.33333333 0.66666667 0.25000000 1.22800000 0.70898613 1.67400000 + C 0.66666667 0.33333333 0.75000000 1.22800000 -0.70898613 5.02200000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 6/mmm - &END - &END + CHECK_SYMMETRY 6/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_24_graphite - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_24_hcpA3.inp b/tests/QS/regtest-sym-2/c_24_hcpA3.inp index 862815db35..8b8e7a8387 100644 --- a/tests/QS/regtest-sym-2/c_24_hcpA3.inp +++ b/tests/QS/regtest-sym-2/c_24_hcpA3.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_24_hcpA3 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,27 +17,23 @@ &END DFT &SUBSYS &CELL -#Mg & P6_3/mmc-D_{6h}^4 #194 & hP2 & A3 & Ashcroft and Mermin, 77 - A 1.60500000 -2.77994155 0.00000000 - B 1.60500000 2.77994155 0.00000000 - C 0.00000000 0.00000000 5.21000000 + #Mg & P6_3/mmc-D_{6h}^4 #194 & hP2 & A3 & Ashcroft and Mermin, 77 + A 1.60500000 -2.77994155 0.00000000 + B 1.60500000 2.77994155 0.00000000 + C 0.00000000 0.00000000 5.21000000 &END CELL &COORD - SCALED -Mg 0.33333333 0.66666667 0.25000000 1.60500000 0.92664718 1.30250000 -Mg 0.66666667 0.33333333 0.75000000 1.60500000 -0.92664718 3.90750000 + SCALED + Mg 0.33333333 0.66666667 0.25000000 1.60500000 0.92664718 1.30250000 + Mg 0.66666667 0.33333333 0.75000000 1.60500000 -0.92664718 3.90750000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 6/mmm - &END - &END + CHECK_SYMMETRY 6/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_24_hcpA3 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_24_idealo.inp b/tests/QS/regtest-sym-2/c_24_idealo.inp index e723a93441..50d4959c82 100644 --- a/tests/QS/regtest-sym-2/c_24_idealo.inp +++ b/tests/QS/regtest-sym-2/c_24_idealo.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT c_24_idealo + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -5,7 +10,7 @@ &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -13,28 +18,24 @@ &END DFT &SUBSYS &CELL -#AlB_2 & P6/mmm-D_{6h}^1 #191 & hP3 & C32 & hexagonal omega & Pearson's Handbook Vol. I, p 656 - A 1.50250000 -2.60240634 .00000000 - B 1.50250000 2.60240634 .00000000 - C .00000000 .00000000 3.25700000 + #AlB_2 & P6/mmm-D_{6h}^1 #191 & hP3 & C32 & hexagonal omega & Pearson's Handbook Vol. I, p 656 + A 1.50250000 -2.60240634 .00000000 + B 1.50250000 2.60240634 .00000000 + C .00000000 .00000000 3.25700000 &END CELL &COORD - SCALED -Al .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -B .33333333 .66666667 .50000000 1.50250000 .86746878 1.62850000 -B .66666667 .33333333 .50000000 1.50250000 -.86746878 1.62850000 + SCALED + Al .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 + B .33333333 .66666667 .50000000 1.50250000 .86746878 1.62850000 + B .66666667 .33333333 .50000000 1.50250000 -.86746878 1.62850000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 6/mmm - &END - &END + CHECK_SYMMETRY 6/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_24_idealo - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_24_lavesC14.inp b/tests/QS/regtest-sym-2/c_24_lavesC14.inp index 2c66bb6827..6317f3bd69 100644 --- a/tests/QS/regtest-sym-2/c_24_lavesC14.inp +++ b/tests/QS/regtest-sym-2/c_24_lavesC14.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_24_lavesC14 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,37 +17,33 @@ &END DFT &SUBSYS &CELL -#Mg Zn_2 & P6_3/mmc-D_{6h}^4 #194 & hP12 & C14 & Laves & Pearson, Alloys, p 657 - A 2.59000000 -4.48601159 0.00000000 - B 2.59000000 4.48601159 0.00000000 - C 0.00000000 0.00000000 8.52000000 + #Mg Zn_2 & P6_3/mmc-D_{6h}^4 #194 & hP12 & C14 & Laves & Pearson, Alloys, p 657 + A 2.59000000 -4.48601159 0.00000000 + B 2.59000000 4.48601159 0.00000000 + C 0.00000000 0.00000000 8.52000000 &END CELL &COORD - SCALED -Zn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 4.26000000 -Zn -0.16988417 -0.33976834 0.25000000 -1.32000000 -0.76210236 2.13000000 -Zn 0.33976834 0.16988417 0.25000000 1.32000000 -0.76210236 2.13000000 -Zn -0.16988417 0.16988417 0.25000000 0.00000000 1.52420471 2.13000000 -Zn 0.16988417 0.33976834 0.75000000 1.32000000 0.76210236 6.39000000 -Zn -0.33976834 -0.16988417 0.75000000 -1.32000000 0.76210236 6.39000000 -Zn 0.16988417 -0.16988417 0.75000000 0.00000000 -1.52420471 6.39000000 -Mg 0.33333333 0.66666667 0.06680525 2.59000000 1.49533720 0.56918070 -Mg 0.66666667 0.33333333 -0.06680525 2.59000000 -1.49533720 -0.56918070 -Mg 0.66666667 0.33333333 0.56680525 2.59000000 -1.49533720 4.82918070 -Mg 0.33333333 0.66666667 0.43319475 2.59000000 1.49533720 3.69081930 + SCALED + Zn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Zn 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 4.26000000 + Zn -0.16988417 -0.33976834 0.25000000 -1.32000000 -0.76210236 2.13000000 + Zn 0.33976834 0.16988417 0.25000000 1.32000000 -0.76210236 2.13000000 + Zn -0.16988417 0.16988417 0.25000000 0.00000000 1.52420471 2.13000000 + Zn 0.16988417 0.33976834 0.75000000 1.32000000 0.76210236 6.39000000 + Zn -0.33976834 -0.16988417 0.75000000 -1.32000000 0.76210236 6.39000000 + Zn 0.16988417 -0.16988417 0.75000000 0.00000000 -1.52420471 6.39000000 + Mg 0.33333333 0.66666667 0.06680525 2.59000000 1.49533720 0.56918070 + Mg 0.66666667 0.33333333 -0.06680525 2.59000000 -1.49533720 -0.56918070 + Mg 0.66666667 0.33333333 0.56680525 2.59000000 -1.49533720 4.82918070 + Mg 0.33333333 0.66666667 0.43319475 2.59000000 1.49533720 3.69081930 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 6/mmm - &END - &END + CHECK_SYMMETRY 6/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_24_lavesC14 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_24_lavesC36.inp b/tests/QS/regtest-sym-2/c_24_lavesC36.inp index 81e257646d..062b4655d9 100644 --- a/tests/QS/regtest-sym-2/c_24_lavesC36.inp +++ b/tests/QS/regtest-sym-2/c_24_lavesC36.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_24_lavesC36 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,49 +17,45 @@ &END DFT &SUBSYS &CELL -#Mg Ni_2 & P6_3/mmc-D_{6h}^4 #194 & hP24 & C36 & Laves & Pearson, Alloys, p 660 - A 2.40750000 -4.16991232 0.00000000 - B 2.40750000 4.16991232 0.00000000 - C 0.00000000 0.00000000 15.80000000 + #Mg Ni_2 & P6_3/mmc-D_{6h}^4 #194 & hP24 & C36 & Laves & Pearson, Alloys, p 660 + A 2.40750000 -4.16991232 0.00000000 + B 2.40750000 4.16991232 0.00000000 + C 0.00000000 0.00000000 15.80000000 &END CELL &COORD - SCALED -Mg 0.00000000 0.00000000 0.09335443 0.00000000 0.00000000 1.47499999 -Mg 0.00000000 0.00000000 -0.09335443 0.00000000 0.00000000 -1.47499999 -Mg 0.00000000 0.00000000 0.59335443 0.00000000 0.00000000 9.37499999 -Mg 0.00000000 0.00000000 0.40664557 0.00000000 0.00000000 6.42500001 -Mg 0.33333333 0.66666667 -0.15951789 2.40750000 1.38997078 -2.52038271 -Mg 0.66666667 0.33333333 0.15951789 2.40750000 -1.38997078 2.52038271 -Mg 0.66666667 0.33333333 0.34048211 2.40750000 -1.38997078 5.37961729 -Mg 0.33333333 0.66666667 0.65951789 2.40750000 1.38997078 10.42038271 -Ni 0.33333333 0.66666667 0.12333099 2.40750000 1.38997078 1.94862961 -Ni 0.66666667 0.33333333 -0.12333099 2.40750000 -1.38997078 -1.94862961 -Ni 0.66666667 0.33333333 0.62333099 2.40750000 -1.38997078 9.84862961 -Ni 0.33333333 0.66666667 0.37666901 2.40750000 1.38997078 5.95137041 -Ni 0.50000000 0.00000000 0.00000000 1.20375000 -2.08495616 0.00000000 -Ni 0.00000000 0.50000000 0.00000000 1.20375000 2.08495616 0.00000000 -Ni 0.50000000 0.50000000 0.00000000 2.40750000 0.00000000 0.00000000 -Ni 0.50000000 0.00000000 0.50000000 1.20375000 -2.08495616 7.90000000 -Ni 0.00000000 0.50000000 0.50000000 1.20375000 2.08495616 7.90000000 -Ni 0.50000000 0.50000000 0.50000000 2.40750000 0.00000000 7.90000000 -Ni 0.16455078 0.32910156 0.25000000 1.18846803 0.68616233 3.95000000 -Ni -0.32910156 -0.16455078 0.25000000 -1.18846803 0.68616233 3.95000000 -Ni 0.16455078 -0.16455078 0.25000000 0.00000000 -1.37232467 3.95000000 -Ni -0.16455078 -0.32910156 0.75000000 -1.18846803 -0.68616233 11.85000000 -Ni 0.32910156 0.16455078 0.75000000 1.18846803 -0.68616233 11.85000000 -Ni -0.16455078 0.16455078 0.75000000 0.00000000 1.37232467 11.85000000 + SCALED + Mg 0.00000000 0.00000000 0.09335443 0.00000000 0.00000000 1.47499999 + Mg 0.00000000 0.00000000 -0.09335443 0.00000000 0.00000000 -1.47499999 + Mg 0.00000000 0.00000000 0.59335443 0.00000000 0.00000000 9.37499999 + Mg 0.00000000 0.00000000 0.40664557 0.00000000 0.00000000 6.42500001 + Mg 0.33333333 0.66666667 -0.15951789 2.40750000 1.38997078 -2.52038271 + Mg 0.66666667 0.33333333 0.15951789 2.40750000 -1.38997078 2.52038271 + Mg 0.66666667 0.33333333 0.34048211 2.40750000 -1.38997078 5.37961729 + Mg 0.33333333 0.66666667 0.65951789 2.40750000 1.38997078 10.42038271 + Ni 0.33333333 0.66666667 0.12333099 2.40750000 1.38997078 1.94862961 + Ni 0.66666667 0.33333333 -0.12333099 2.40750000 -1.38997078 -1.94862961 + Ni 0.66666667 0.33333333 0.62333099 2.40750000 -1.38997078 9.84862961 + Ni 0.33333333 0.66666667 0.37666901 2.40750000 1.38997078 5.95137041 + Ni 0.50000000 0.00000000 0.00000000 1.20375000 -2.08495616 0.00000000 + Ni 0.00000000 0.50000000 0.00000000 1.20375000 2.08495616 0.00000000 + Ni 0.50000000 0.50000000 0.00000000 2.40750000 0.00000000 0.00000000 + Ni 0.50000000 0.00000000 0.50000000 1.20375000 -2.08495616 7.90000000 + Ni 0.00000000 0.50000000 0.50000000 1.20375000 2.08495616 7.90000000 + Ni 0.50000000 0.50000000 0.50000000 2.40750000 0.00000000 7.90000000 + Ni 0.16455078 0.32910156 0.25000000 1.18846803 0.68616233 3.95000000 + Ni -0.32910156 -0.16455078 0.25000000 -1.18846803 0.68616233 3.95000000 + Ni 0.16455078 -0.16455078 0.25000000 0.00000000 -1.37232467 3.95000000 + Ni -0.16455078 -0.32910156 0.75000000 -1.18846803 -0.68616233 11.85000000 + Ni 0.32910156 0.16455078 0.75000000 1.18846803 -0.68616233 11.85000000 + Ni -0.16455078 0.16455078 0.75000000 0.00000000 1.37232467 11.85000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 6/mmm - &END - &END + CHECK_SYMMETRY 6/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_24_lavesC36 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_24_londsalite.inp b/tests/QS/regtest-sym-2/c_24_londsalite.inp index 27dbe8a4cc..9a32b5a6f9 100644 --- a/tests/QS/regtest-sym-2/c_24_londsalite.inp +++ b/tests/QS/regtest-sym-2/c_24_londsalite.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_24_londsalite + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,29 +17,25 @@ &END DFT &SUBSYS &CELL -#Hexagonal Diamond & C & P6_3/mmc #194 D_{6h}^4 & hP4 - A 1.26218560 -2.18616960 0.00000000 - B 1.26218560 2.18616960 0.00000000 - C 0.00000000 0.00000000 4.12228092 + #Hexagonal Diamond & C & P6_3/mmc #194 D_{6h}^4 & hP4 + A 1.26218560 -2.18616960 0.00000000 + B 1.26218560 2.18616960 0.00000000 + C 0.00000000 0.00000000 4.12228092 &END CELL &COORD - SCALED -C 0.33333333 0.66666667 0.06250000 1.26218560 0.72872321 0.25764256 -C 0.66666667 0.33333333 0.56250000 1.26218560 -0.72872321 2.31878302 -C 0.33333333 0.66666667 0.43750000 1.26218560 0.72872321 1.80349790 -C 0.66666667 0.33333333 -0.06250000 1.26218560 -0.72872321 -0.25764256 + SCALED + C 0.33333333 0.66666667 0.06250000 1.26218560 0.72872321 0.25764256 + C 0.66666667 0.33333333 0.56250000 1.26218560 -0.72872321 2.31878302 + C 0.33333333 0.66666667 0.43750000 1.26218560 0.72872321 1.80349790 + C 0.66666667 0.33333333 -0.06250000 1.26218560 -0.72872321 -0.25764256 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 6/mmm - &END - &END + CHECK_SYMMETRY 6/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_24_londsalite - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_24_sHex.inp b/tests/QS/regtest-sym-2/c_24_sHex.inp index 61de740a55..cc69f2ceaf 100644 --- a/tests/QS/regtest-sym-2/c_24_sHex.inp +++ b/tests/QS/regtest-sym-2/c_24_sHex.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT c_24_sHex + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -5,7 +10,7 @@ &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -13,26 +18,22 @@ &END DFT &SUBSYS &CELL -#Au for HgSn_{6-10} & P6/mmm (#191) D^1_{6h} & hP1 & A_f & Pearson Alloys p 478 - A 1.60500000 -2.77994155 0.00000000 - B 1.60500000 2.77994155 0.00000000 - C 0.00000000 0.00000000 2.99000000 + #Au for HgSn_{6-10} & P6/mmm (#191) D^1_{6h} & hP1 & A_f & Pearson Alloys p 478 + A 1.60500000 -2.77994155 0.00000000 + B 1.60500000 2.77994155 0.00000000 + C 0.00000000 0.00000000 2.99000000 &END CELL &COORD - SCALED -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + SCALED + Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 6/mmm - &END - &END + CHECK_SYMMETRY 6/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_24_sHex - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_24_tridymite.inp b/tests/QS/regtest-sym-2/c_24_tridymite.inp index 10f777ceca..22a6ff3e05 100644 --- a/tests/QS/regtest-sym-2/c_24_tridymite.inp +++ b/tests/QS/regtest-sym-2/c_24_tridymite.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_24_tridymite + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,37 +17,33 @@ &END DFT &SUBSYS &CELL -#beta Tridymite (SiO_2) & P6_3/mmc (#194, D^4_{6h}) & hP12 - A 2.52600000 -4.37516034 .00000000 - B 2.52600000 4.37516034 .00000000 - C .00000000 .00000000 8.27000000 + #beta Tridymite (SiO_2) & P6_3/mmc (#194, D^4_{6h}) & hP12 + A 2.52600000 -4.37516034 .00000000 + B 2.52600000 4.37516034 .00000000 + C .00000000 .00000000 8.27000000 &END CELL &COORD - SCALED -O .33333333 .66666667 .25000000 2.52600000 1.45838678 2.06750000 -O .66666667 .33333333 .75000000 2.52600000 -1.45838678 6.20250000 -Si .33333333 .66666667 .06200000 2.52600000 1.45838678 .51274000 -Si .66666667 .33333333 -.06200000 2.52600000 -1.45838678 -.51274000 -Si .66666667 .33333333 .56200000 2.52600000 -1.45838678 4.64774000 -Si .33333333 .66666667 .43800000 2.52600000 1.45838678 3.62226000 -O .50000000 .00000000 .00000000 1.26300000 -2.18758017 .00000000 -O .00000000 .50000000 .00000000 1.26300000 2.18758017 .00000000 -O .50000000 .50000000 .00000000 2.52600000 .00000000 .00000000 -O .50000000 .00000000 .50000000 1.26300000 -2.18758017 4.13500000 -O .00000000 .50000000 .50000000 1.26300000 2.18758017 4.13500000 -O .50000000 .50000000 .50000000 2.52600000 .00000000 4.13500000 + SCALED + O .33333333 .66666667 .25000000 2.52600000 1.45838678 2.06750000 + O .66666667 .33333333 .75000000 2.52600000 -1.45838678 6.20250000 + Si .33333333 .66666667 .06200000 2.52600000 1.45838678 .51274000 + Si .66666667 .33333333 -.06200000 2.52600000 -1.45838678 -.51274000 + Si .66666667 .33333333 .56200000 2.52600000 -1.45838678 4.64774000 + Si .33333333 .66666667 .43800000 2.52600000 1.45838678 3.62226000 + O .50000000 .00000000 .00000000 1.26300000 -2.18758017 .00000000 + O .00000000 .50000000 .00000000 1.26300000 2.18758017 .00000000 + O .50000000 .50000000 .00000000 2.52600000 .00000000 .00000000 + O .50000000 .00000000 .50000000 1.26300000 -2.18758017 4.13500000 + O .00000000 .50000000 .50000000 1.26300000 2.18758017 4.13500000 + O .50000000 .50000000 .50000000 2.52600000 .00000000 4.13500000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 6/mmm - &END - &END + CHECK_SYMMETRY 6/mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_24_tridymite - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_25_AgAuSe.inp b/tests/QS/regtest-sym-2/c_25_AgAuSe.inp index e093caab2b..39153dbeef 100644 --- a/tests/QS/regtest-sym-2/c_25_AgAuSe.inp +++ b/tests/QS/regtest-sym-2/c_25_AgAuSe.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_25_AgAuSe + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,37 +17,33 @@ &END DFT &SUBSYS &CELL -#Ag_2 Se & P 2_1 2_1 2_1 D_2^4 #19 (a^3) & oP12 & Below 406K & Pearson's Handbo - A 4.33300000 0.00000000 0.00000000 - B 0.00000000 7.06200000 0.00000000 - C 0.00000000 0.00000000 7.76400000 + #Ag_2 Se & P 2_1 2_1 2_1 D_2^4 #19 (a^3) & oP12 & Below 406K & Pearson's Handbo + A 4.33300000 0.00000000 0.00000000 + B 0.00000000 7.06200000 0.00000000 + C 0.00000000 0.00000000 7.76400000 &END CELL &COORD - SCALED -Ag -0.14300000 0.11900000 0.45600000 -0.61961900 0.84037800 3.54038400 -Ag 0.64300000 -0.11900000 0.95600000 2.78611900 -0.84037800 7.42238400 -Ag 0.14300000 0.61900000 0.04400000 0.61961900 4.37137800 0.34161600 -Ag 0.35700000 0.38100000 -0.45600000 1.54688100 2.69062200 -3.54038400 -Au 0.47800000 -0.22100000 0.36100000 2.07117400 -1.56070200 2.80280400 -Au 0.02200000 0.22100000 0.86100000 0.09532600 1.56070200 6.68480400 -Au -0.47800000 0.27900000 0.13900000 -2.07117400 1.97029800 1.07919600 -Au 0.97800000 0.72100000 -0.36100000 4.23767400 5.09170200 -2.80280400 -Se 0.10800000 -0.01500000 0.14900000 0.46796400 -0.10593000 1.15683600 -Se 0.39200000 0.01500000 0.64900000 1.69853600 0.10593000 5.03883600 -Se -0.10800000 0.48500000 0.35100000 -0.46796400 3.42507000 2.72516400 -Se 0.60800000 0.51500000 -0.14900000 2.63446400 3.63693000 -1.15683600 + SCALED + Ag -0.14300000 0.11900000 0.45600000 -0.61961900 0.84037800 3.54038400 + Ag 0.64300000 -0.11900000 0.95600000 2.78611900 -0.84037800 7.42238400 + Ag 0.14300000 0.61900000 0.04400000 0.61961900 4.37137800 0.34161600 + Ag 0.35700000 0.38100000 -0.45600000 1.54688100 2.69062200 -3.54038400 + Au 0.47800000 -0.22100000 0.36100000 2.07117400 -1.56070200 2.80280400 + Au 0.02200000 0.22100000 0.86100000 0.09532600 1.56070200 6.68480400 + Au -0.47800000 0.27900000 0.13900000 -2.07117400 1.97029800 1.07919600 + Au 0.97800000 0.72100000 -0.36100000 4.23767400 5.09170200 -2.80280400 + Se 0.10800000 -0.01500000 0.14900000 0.46796400 -0.10593000 1.15683600 + Se 0.39200000 0.01500000 0.64900000 1.69853600 0.10593000 5.03883600 + Se -0.10800000 0.48500000 0.35100000 -0.46796400 3.42507000 2.72516400 + Se 0.60800000 0.51500000 -0.14900000 2.63446400 3.63693000 -1.15683600 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 222 - &END - &END + CHECK_SYMMETRY 222 + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_25_AgAuSe - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_25_AlPS4.inp b/tests/QS/regtest-sym-2/c_25_AlPS4.inp index c0f9ad05f1..21ed9e523f 100644 --- a/tests/QS/regtest-sym-2/c_25_AlPS4.inp +++ b/tests/QS/regtest-sym-2/c_25_AlPS4.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_25_AlPS4 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,37 +17,33 @@ &END DFT &SUBSYS &CELL -#Al P S_4 & P222 & D_2^1 & #16 & oP12 & Pearson's Handbook - A 5.61000000 0.00000000 0.00000000 - B 0.00000000 5.67000000 0.00000000 - C 0.00000000 0.00000000 9.05000000 + #Al P S_4 & P222 & D_2^1 & #16 & oP12 & Pearson's Handbook + A 5.61000000 0.00000000 0.00000000 + B 0.00000000 5.67000000 0.00000000 + C 0.00000000 0.00000000 9.05000000 &END CELL &COORD - SCALED -Al 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 0.00000000 0.50000000 0.00000000 0.00000000 2.83500000 0.00000000 -P 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 4.52500000 -Al 0.50000000 0.00000000 0.50000000 2.80500000 0.00000000 4.52500000 -S 0.20000000 0.26000000 0.12500000 1.12200000 1.47420000 1.13125000 -S -0.20000000 -0.26000000 0.12500000 -1.12200000 -1.47420000 1.13125000 -S -0.20000000 0.26000000 -0.12500000 -1.12200000 1.47420000 -1.13125000 -S 0.20000000 -0.26000000 -0.12500000 1.12200000 -1.47420000 -1.13125000 -S 0.74000000 0.80000000 0.63000000 4.15140000 4.53600000 5.70150000 -S -0.74000000 -0.80000000 0.63000000 -4.15140000 -4.53600000 5.70150000 -S -0.74000000 0.80000000 -0.63000000 -4.15140000 4.53600000 -5.70150000 -S 0.74000000 -0.80000000 -0.63000000 4.15140000 -4.53600000 -5.70150000 + SCALED + Al 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + P 0.00000000 0.50000000 0.00000000 0.00000000 2.83500000 0.00000000 + P 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 4.52500000 + Al 0.50000000 0.00000000 0.50000000 2.80500000 0.00000000 4.52500000 + S 0.20000000 0.26000000 0.12500000 1.12200000 1.47420000 1.13125000 + S -0.20000000 -0.26000000 0.12500000 -1.12200000 -1.47420000 1.13125000 + S -0.20000000 0.26000000 -0.12500000 -1.12200000 1.47420000 -1.13125000 + S 0.20000000 -0.26000000 -0.12500000 1.12200000 -1.47420000 -1.13125000 + S 0.74000000 0.80000000 0.63000000 4.15140000 4.53600000 5.70150000 + S -0.74000000 -0.80000000 0.63000000 -4.15140000 -4.53600000 5.70150000 + S -0.74000000 0.80000000 -0.63000000 -4.15140000 4.53600000 -5.70150000 + S 0.74000000 -0.80000000 -0.63000000 4.15140000 -4.53600000 -5.70150000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 222 - &END - &END + CHECK_SYMMETRY 222 + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_25_AlPS4 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_25_BaS3.inp b/tests/QS/regtest-sym-2/c_25_BaS3.inp index f7d2afbb65..724a668e79 100644 --- a/tests/QS/regtest-sym-2/c_25_BaS3.inp +++ b/tests/QS/regtest-sym-2/c_25_BaS3.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_25_BaS3 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,41 +17,37 @@ &END DFT &SUBSYS &CELL -#BaS_3 & & P2_12_12 - D_{2}^3 #18 (abc^3) & oP16 & Pearsons Handbook II 1701 - A 8.32000000 0.00000000 0.00000000 - B 0.00000000 9.64000000 0.00000000 - C 0.00000000 0.00000000 4.82000000 + #BaS_3 & & P2_12_12 - D_{2}^3 #18 (abc^3) & oP16 & Pearsons Handbook II 1701 + A 8.32000000 0.00000000 0.00000000 + B 0.00000000 9.64000000 0.00000000 + C 0.00000000 0.00000000 4.82000000 &END CELL &COORD - SCALED -Ba 0.00000000 0.00000000 0.01000000 0.00000000 0.00000000 0.04820000 -Ba 0.50000000 0.50000000 -0.01000000 4.16000000 4.82000000 -0.04820000 -Ba 0.00000000 0.50000000 0.00500000 0.00000000 4.82000000 0.02410000 -Ba 0.50000000 0.00000000 -0.00500000 4.16000000 0.00000000 -0.02410000 -S 0.25000000 0.25000000 0.02000000 2.08000000 2.41000000 0.09640000 -S -0.25000000 -0.25000000 0.02000000 -2.08000000 -2.41000000 0.09640000 -S 0.25000000 0.75000000 -0.02000000 2.08000000 7.23000000 -0.09640000 -S 0.75000000 0.25000000 -0.02000000 6.24000000 2.41000000 -0.09640000 -S 0.25000000 0.50010000 0.50100000 2.08000000 4.82096400 2.41482000 -S -0.25000000 -0.50010000 0.50100000 -2.08000000 -4.82096400 2.41482000 -S 0.25000000 0.00010000 -0.50100000 2.08000000 0.00096400 -2.41482000 -S 0.75000000 -0.00010000 -0.50100000 6.24000000 -0.00096400 -2.41482000 -S 0.12400000 0.30200000 0.38200000 1.03168000 2.91128000 1.84124000 -S -0.12400000 -0.30200000 0.38200000 -1.03168000 -2.91128000 1.84124000 -S 0.37600000 -0.19800000 -0.38200000 3.12832000 -1.90872000 -1.84124000 -S 0.62400000 0.19800000 -0.38200000 5.19168000 1.90872000 -1.84124000 + SCALED + Ba 0.00000000 0.00000000 0.01000000 0.00000000 0.00000000 0.04820000 + Ba 0.50000000 0.50000000 -0.01000000 4.16000000 4.82000000 -0.04820000 + Ba 0.00000000 0.50000000 0.00500000 0.00000000 4.82000000 0.02410000 + Ba 0.50000000 0.00000000 -0.00500000 4.16000000 0.00000000 -0.02410000 + S 0.25000000 0.25000000 0.02000000 2.08000000 2.41000000 0.09640000 + S -0.25000000 -0.25000000 0.02000000 -2.08000000 -2.41000000 0.09640000 + S 0.25000000 0.75000000 -0.02000000 2.08000000 7.23000000 -0.09640000 + S 0.75000000 0.25000000 -0.02000000 6.24000000 2.41000000 -0.09640000 + S 0.25000000 0.50010000 0.50100000 2.08000000 4.82096400 2.41482000 + S -0.25000000 -0.50010000 0.50100000 -2.08000000 -4.82096400 2.41482000 + S 0.25000000 0.00010000 -0.50100000 2.08000000 0.00096400 -2.41482000 + S 0.75000000 -0.00010000 -0.50100000 6.24000000 -0.00096400 -2.41482000 + S 0.12400000 0.30200000 0.38200000 1.03168000 2.91128000 1.84124000 + S -0.12400000 -0.30200000 0.38200000 -1.03168000 -2.91128000 1.84124000 + S 0.37600000 -0.19800000 -0.38200000 3.12832000 -1.90872000 -1.84124000 + S 0.62400000 0.19800000 -0.38200000 5.19168000 1.90872000 -1.84124000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 222 - &END - &END + CHECK_SYMMETRY 222 + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_25_BaS3 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_27_C3Cr7.inp b/tests/QS/regtest-sym-2/c_27_C3Cr7.inp index 308c316497..51f7b8c508 100644 --- a/tests/QS/regtest-sym-2/c_27_C3Cr7.inp +++ b/tests/QS/regtest-sym-2/c_27_C3Cr7.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_27_C3Cr7 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,65 +17,61 @@ &END DFT &SUBSYS &CELL -#C_3 Cr_7 & Pnma (#62) & oP40 & D10_1 - A 4.52600000 .00000000 .00000000 - B .00000000 7.01000000 .00000000 - C .00000000 .00000000 12.14200000 + #C_3 Cr_7 & Pnma (#62) & oP40 & D10_1 + A 4.52600000 .00000000 .00000000 + B .00000000 7.01000000 .00000000 + C .00000000 .00000000 12.14200000 &END CELL &COORD - SCALED -C .45940000 .25000000 .56290000 2.07924440 1.75250000 6.83473180 -C -.45940000 .75000000 -.56290000 -2.07924440 5.25750000 -6.83473180 -C .04060000 .75000000 .06290000 .18375560 5.25750000 .76373180 -C .95940000 .25000000 -.06290000 4.34224440 1.75250000 -.76373180 -C .02880000 .02910000 .34280000 .13034880 .20399100 4.16227760 -C -.02880000 -.02910000 -.34280000 -.13034880 -.20399100 -4.16227760 -C .52880000 .47090000 .15720000 2.39334880 3.30100900 1.90872240 -C .47120000 .52910000 .84280000 2.13265120 3.70899100 10.23327760 -C -.02880000 .52910000 -.34280000 -.13034880 3.70899100 -4.16227760 -C .02880000 .47090000 .34280000 .13034880 3.30100900 4.16227760 -C .47120000 -.02910000 .84280000 2.13265120 -.20399100 10.23327760 -C .52880000 .02910000 .15720000 2.39334880 .20399100 1.90872240 -Cr .05790000 .25000000 .62610000 .26205540 1.75250000 7.60210620 -Cr -.05790000 .75000000 -.62610000 -.26205540 5.25750000 -7.60210620 -Cr .44210000 .75000000 .12610000 2.00094460 5.25750000 1.53110620 -Cr .55790000 .25000000 -.12610000 2.52505540 1.75250000 -1.53110620 -Cr .25010000 .25000000 .20630000 1.13195260 1.75250000 2.50489460 -Cr -.25010000 .75000000 -.20630000 -1.13195260 5.25750000 -2.50489460 -Cr .24990000 .75000000 -.29370000 1.13104740 5.25750000 -3.56610540 -Cr .75010000 .25000000 .29370000 3.39495260 1.75250000 3.56610540 -Cr .26190000 .25000000 .41650000 1.18535940 1.75250000 5.05714300 -Cr -.26190000 .75000000 -.41650000 -1.18535940 5.25750000 -5.05714300 -Cr .23810000 .75000000 -.08350000 1.07764060 5.25750000 -1.01385700 -Cr .76190000 .25000000 .08350000 3.44835940 1.75250000 1.01385700 -Cr .05650000 .06420000 .81190000 .25571900 .45004200 9.85808980 -Cr -.05650000 -.06420000 -.81190000 -.25571900 -.45004200 -9.85808980 -Cr .55650000 .43580000 -.31190000 2.51871900 3.05495800 -3.78708980 -Cr .44350000 .56420000 1.31190000 2.00728100 3.95504200 15.92908980 -Cr -.05650000 .56420000 -.81190000 -.25571900 3.95504200 -9.85808980 -Cr .05650000 .43580000 .81190000 .25571900 3.05495800 9.85808980 -Cr .44350000 -.06420000 1.31190000 2.00728100 -.45004200 15.92908980 -Cr .55650000 .06420000 -.31190000 2.51871900 .45004200 -3.78708980 -Cr .25090000 .06570000 .02180000 1.13557340 .46055700 .26469560 -Cr -.25090000 -.06570000 -.02180000 -1.13557340 -.46055700 -.26469560 -Cr .75090000 .43430000 .47820000 3.39857340 3.04444300 5.80630440 -Cr .24910000 .56570000 .52180000 1.12742660 3.96555700 6.33569560 -Cr -.25090000 .56570000 -.02180000 -1.13557340 3.96555700 -.26469560 -Cr .25090000 .43430000 .02180000 1.13557340 3.04444300 .26469560 -Cr .24910000 -.06570000 .52180000 1.12742660 -.46055700 6.33569560 -Cr .75090000 .06570000 .47820000 3.39857340 .46055700 5.80630440 + SCALED + C .45940000 .25000000 .56290000 2.07924440 1.75250000 6.83473180 + C -.45940000 .75000000 -.56290000 -2.07924440 5.25750000 -6.83473180 + C .04060000 .75000000 .06290000 .18375560 5.25750000 .76373180 + C .95940000 .25000000 -.06290000 4.34224440 1.75250000 -.76373180 + C .02880000 .02910000 .34280000 .13034880 .20399100 4.16227760 + C -.02880000 -.02910000 -.34280000 -.13034880 -.20399100 -4.16227760 + C .52880000 .47090000 .15720000 2.39334880 3.30100900 1.90872240 + C .47120000 .52910000 .84280000 2.13265120 3.70899100 10.23327760 + C -.02880000 .52910000 -.34280000 -.13034880 3.70899100 -4.16227760 + C .02880000 .47090000 .34280000 .13034880 3.30100900 4.16227760 + C .47120000 -.02910000 .84280000 2.13265120 -.20399100 10.23327760 + C .52880000 .02910000 .15720000 2.39334880 .20399100 1.90872240 + Cr .05790000 .25000000 .62610000 .26205540 1.75250000 7.60210620 + Cr -.05790000 .75000000 -.62610000 -.26205540 5.25750000 -7.60210620 + Cr .44210000 .75000000 .12610000 2.00094460 5.25750000 1.53110620 + Cr .55790000 .25000000 -.12610000 2.52505540 1.75250000 -1.53110620 + Cr .25010000 .25000000 .20630000 1.13195260 1.75250000 2.50489460 + Cr -.25010000 .75000000 -.20630000 -1.13195260 5.25750000 -2.50489460 + Cr .24990000 .75000000 -.29370000 1.13104740 5.25750000 -3.56610540 + Cr .75010000 .25000000 .29370000 3.39495260 1.75250000 3.56610540 + Cr .26190000 .25000000 .41650000 1.18535940 1.75250000 5.05714300 + Cr -.26190000 .75000000 -.41650000 -1.18535940 5.25750000 -5.05714300 + Cr .23810000 .75000000 -.08350000 1.07764060 5.25750000 -1.01385700 + Cr .76190000 .25000000 .08350000 3.44835940 1.75250000 1.01385700 + Cr .05650000 .06420000 .81190000 .25571900 .45004200 9.85808980 + Cr -.05650000 -.06420000 -.81190000 -.25571900 -.45004200 -9.85808980 + Cr .55650000 .43580000 -.31190000 2.51871900 3.05495800 -3.78708980 + Cr .44350000 .56420000 1.31190000 2.00728100 3.95504200 15.92908980 + Cr -.05650000 .56420000 -.81190000 -.25571900 3.95504200 -9.85808980 + Cr .05650000 .43580000 .81190000 .25571900 3.05495800 9.85808980 + Cr .44350000 -.06420000 1.31190000 2.00728100 -.45004200 15.92908980 + Cr .55650000 .06420000 -.31190000 2.51871900 .45004200 -3.78708980 + Cr .25090000 .06570000 .02180000 1.13557340 .46055700 .26469560 + Cr -.25090000 -.06570000 -.02180000 -1.13557340 -.46055700 -.26469560 + Cr .75090000 .43430000 .47820000 3.39857340 3.04444300 5.80630440 + Cr .24910000 .56570000 .52180000 1.12742660 3.96555700 6.33569560 + Cr -.25090000 .56570000 -.02180000 -1.13557340 3.96555700 -.26469560 + Cr .25090000 .43430000 .02180000 1.13557340 3.04444300 .26469560 + Cr .24910000 -.06570000 .52180000 1.12742660 -.46055700 6.33569560 + Cr .75090000 .06570000 .47820000 3.39857340 .46055700 5.80630440 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY mmm - &END - &END + CHECK_SYMMETRY mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_27_C3Cr7 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_27_CaCl2.inp b/tests/QS/regtest-sym-2/c_27_CaCl2.inp index 28663c03eb..a32a27f882 100644 --- a/tests/QS/regtest-sym-2/c_27_CaCl2.inp +++ b/tests/QS/regtest-sym-2/c_27_CaCl2.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_27_CaCl2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,31 +17,27 @@ &END DFT &SUBSYS &CELL -#CaCl_2 & C35 & oP6 & Pnnm-D_{2h}^{12} #58 & Strukturbereicht III, p. 30 - A 6.24000000 0.00000000 0.00000000 - B 0.00000000 6.43000000 0.00000000 - C 0.00000000 0.00000000 4.20000000 + #CaCl_2 & C35 & oP6 & Pnnm-D_{2h}^{12} #58 & Strukturbereicht III, p. 30 + A 6.24000000 0.00000000 0.00000000 + B 0.00000000 6.43000000 0.00000000 + C 0.00000000 0.00000000 4.20000000 &END CELL &COORD - SCALED -Ca 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 0.50000000 0.50000000 0.50000000 3.12000000 3.21500000 2.10000000 -Cl 0.27500000 0.32500000 0.00000000 1.71600000 2.08975000 0.00000000 -Cl 0.77500000 0.17500000 0.50000000 4.83600000 1.12525000 2.10000000 -Cl -0.27500000 -0.32500000 0.00000000 -1.71600000 -2.08975000 0.00000000 -Cl -0.77500000 -0.17500000 -0.50000000 -4.83600000 -1.12525000 -2.10000000 + SCALED + Ca 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Ca 0.50000000 0.50000000 0.50000000 3.12000000 3.21500000 2.10000000 + Cl 0.27500000 0.32500000 0.00000000 1.71600000 2.08975000 0.00000000 + Cl 0.77500000 0.17500000 0.50000000 4.83600000 1.12525000 2.10000000 + Cl -0.27500000 -0.32500000 0.00000000 -1.71600000 -2.08975000 0.00000000 + Cl -0.77500000 -0.17500000 -0.50000000 -4.83600000 -1.12525000 -2.10000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY mmm - &END - &END + CHECK_SYMMETRY mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_27_CaCl2 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_27_CaTiO3.inp b/tests/QS/regtest-sym-2/c_27_CaTiO3.inp index 51d67a5338..527a4ab9f6 100644 --- a/tests/QS/regtest-sym-2/c_27_CaTiO3.inp +++ b/tests/QS/regtest-sym-2/c_27_CaTiO3.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_27_CaTiO3 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,45 +17,41 @@ &END DFT &SUBSYS &CELL -#LaMnO_3 & Pnma-D_{2h}^{16} #62 & oP20 & P. Norby et al. Solid State Chem. 119, 191 (1995) - A 5.69910000 0.00000000 0.00000000 - B 0.00000000 7.71750000 0.00000000 - C 0.00000000 0.00000000 5.53920000 + #LaMnO_3 & Pnma-D_{2h}^{16} #62 & oP20 & P. Norby et al. Solid State Chem. 119, 191 (1995) + A 5.69910000 0.00000000 0.00000000 + B 0.00000000 7.71750000 0.00000000 + C 0.00000000 0.00000000 5.53920000 &END CELL &COORD - SCALED -Mn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Mn 0.50000000 0.00000000 0.50000000 2.84955000 0.00000000 2.76960000 -Mn 0.00000000 0.50000000 0.00000000 0.00000000 3.85875000 0.00000000 -Mn 0.50000000 0.50000000 0.50000000 2.84955000 3.85875000 2.76960000 -La 0.54349985 0.25000065 0.00636915 3.09746000 1.92938000 0.03528000 -La -0.04349985 0.74999935 0.50636915 -0.24791000 5.78812000 2.80488000 -La -0.54349985 0.74999935 -0.00636915 -3.09746000 5.78812000 -0.03528000 -La 1.04349985 0.25000065 0.49363085 5.94701000 1.92938000 2.73432000 -O -0.01069994 0.25000065 -0.07329939 -0.06098000 1.92938000 -0.40602000 -O 0.51069994 0.74999935 0.42670061 2.91053000 5.78812000 2.36358000 -O 0.01069994 0.74999935 0.07329939 0.06098000 5.78812000 0.40602000 -O 0.48930006 0.25000065 0.57329939 2.78857000 1.92938000 3.17562000 -O 0.30140022 0.03849951 0.22570046 1.71771000 0.29712000 1.25020000 -O 0.19859978 -0.03849951 0.72570046 1.13184000 -0.29712000 4.01980000 -O -0.30140022 0.53849951 -0.22570046 -1.71771000 4.15587000 -1.25020000 -O 0.80140022 0.46150049 0.27429954 4.56726000 3.56163000 1.51940000 -O -0.30140022 -0.03849951 -0.22570046 -1.71771000 -0.29712000 -1.25020000 -O 0.80140022 0.03849951 0.27429954 4.56726000 0.29712000 1.51940000 -O 0.30140022 0.46150049 0.22570046 1.71771000 3.56163000 1.25020000 -O 0.19859978 0.53849951 0.72570046 1.13184000 4.15587000 4.01980000 + SCALED + Mn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Mn 0.50000000 0.00000000 0.50000000 2.84955000 0.00000000 2.76960000 + Mn 0.00000000 0.50000000 0.00000000 0.00000000 3.85875000 0.00000000 + Mn 0.50000000 0.50000000 0.50000000 2.84955000 3.85875000 2.76960000 + La 0.54349985 0.25000065 0.00636915 3.09746000 1.92938000 0.03528000 + La -0.04349985 0.74999935 0.50636915 -0.24791000 5.78812000 2.80488000 + La -0.54349985 0.74999935 -0.00636915 -3.09746000 5.78812000 -0.03528000 + La 1.04349985 0.25000065 0.49363085 5.94701000 1.92938000 2.73432000 + O -0.01069994 0.25000065 -0.07329939 -0.06098000 1.92938000 -0.40602000 + O 0.51069994 0.74999935 0.42670061 2.91053000 5.78812000 2.36358000 + O 0.01069994 0.74999935 0.07329939 0.06098000 5.78812000 0.40602000 + O 0.48930006 0.25000065 0.57329939 2.78857000 1.92938000 3.17562000 + O 0.30140022 0.03849951 0.22570046 1.71771000 0.29712000 1.25020000 + O 0.19859978 -0.03849951 0.72570046 1.13184000 -0.29712000 4.01980000 + O -0.30140022 0.53849951 -0.22570046 -1.71771000 4.15587000 -1.25020000 + O 0.80140022 0.46150049 0.27429954 4.56726000 3.56163000 1.51940000 + O -0.30140022 -0.03849951 -0.22570046 -1.71771000 -0.29712000 -1.25020000 + O 0.80140022 0.03849951 0.27429954 4.56726000 0.29712000 1.51940000 + O 0.30140022 0.46150049 0.22570046 1.71771000 3.56163000 1.25020000 + O 0.19859978 0.53849951 0.72570046 1.13184000 4.15587000 4.01980000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY mmm - &END - &END + CHECK_SYMMETRY mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_27_CaTiO3 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_27_aIrV.inp b/tests/QS/regtest-sym-2/c_27_aIrV.inp index 14defd7402..89a972415d 100644 --- a/tests/QS/regtest-sym-2/c_27_aIrV.inp +++ b/tests/QS/regtest-sym-2/c_27_aIrV.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_27_aIrV + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,29 +17,25 @@ &END DFT &SUBSYS &CELL -#alpha IrV & Cmmm-D_{2h}^{19} #65 (jg) & oC8 & Pearson Handbook IV 4139, Alloys - A 2.89550000 -3.37800000 0.00000000 - B 2.89550000 3.37800000 0.00000000 - C 0.00000000 0.00000000 2.79600000 + #alpha IrV & Cmmm-D_{2h}^{19} #65 (jg) & oC8 & Pearson Handbook IV 4139, Alloys + A 2.89550000 -3.37800000 0.00000000 + B 2.89550000 3.37800000 0.00000000 + C 0.00000000 0.00000000 2.79600000 &END CELL &COORD - SCALED -Ir -0.22000000 0.22000000 0.50000000 0.00000000 1.48632000 1.39800000 -Ir 0.22000000 -0.22000000 0.50000000 0.00000000 -1.48632000 1.39800000 -V 0.28000000 0.28000000 0.00000000 1.62148000 0.00000000 0.00000000 -V -0.28000000 -0.28000000 0.00000000 -1.62148000 0.00000000 0.00000000 + SCALED + Ir -0.22000000 0.22000000 0.50000000 0.00000000 1.48632000 1.39800000 + Ir 0.22000000 -0.22000000 0.50000000 0.00000000 -1.48632000 1.39800000 + V 0.28000000 0.28000000 0.00000000 1.62148000 0.00000000 0.00000000 + V -0.28000000 -0.28000000 0.00000000 -1.62148000 0.00000000 0.00000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY mmm - &END - &END + CHECK_SYMMETRY mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_27_aIrV - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_27_aNp.inp b/tests/QS/regtest-sym-2/c_27_aNp.inp index fc7244a2d5..b99c037e77 100644 --- a/tests/QS/regtest-sym-2/c_27_aNp.inp +++ b/tests/QS/regtest-sym-2/c_27_aNp.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_27_aNp + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,34 +17,30 @@ &END DFT &SUBSYS &CELL -#alpha-Np & Pnma & #62 & oP8 & A_c & Donohue, p. 151 - A 6.66300000 .00000000 .00000000 - B .00000000 4.72300000 .00000000 - C .00000000 .00000000 4.88700000 + #alpha-Np & Pnma & #62 & oP8 & A_c & Donohue, p. 151 + A 6.66300000 .00000000 .00000000 + B .00000000 4.72300000 .00000000 + C .00000000 .00000000 4.88700000 &END CELL &COORD - SCALED -#replace Np by Mn and U be Fe -Mn .03600000 .25000000 .20800000 .23986800 1.18075000 1.01649600 -Mn .46400000 .75000000 -.29200000 3.09163200 3.54225000 -1.42700400 -Mn -.03600000 .75000000 -.20800000 -.23986800 3.54225000 -1.01649600 -Mn .53600000 .25000000 .29200000 3.57136800 1.18075000 1.42700400 -Fe .31900000 .25000000 .84200000 2.12549700 1.18075000 4.11485400 -Fe .18100000 .75000000 .34200000 1.20600300 3.54225000 1.67135400 -Fe -.31900000 .75000000 -.84200000 -2.12549700 3.54225000 -4.11485400 -Fe .81900000 .25000000 -.34200000 5.45699700 1.18075000 -1.67135400 + SCALED + #replace Np by Mn and U be Fe + Mn .03600000 .25000000 .20800000 .23986800 1.18075000 1.01649600 + Mn .46400000 .75000000 -.29200000 3.09163200 3.54225000 -1.42700400 + Mn -.03600000 .75000000 -.20800000 -.23986800 3.54225000 -1.01649600 + Mn .53600000 .25000000 .29200000 3.57136800 1.18075000 1.42700400 + Fe .31900000 .25000000 .84200000 2.12549700 1.18075000 4.11485400 + Fe .18100000 .75000000 .34200000 1.20600300 3.54225000 1.67135400 + Fe -.31900000 .75000000 -.84200000 -2.12549700 3.54225000 -4.11485400 + Fe .81900000 .25000000 -.34200000 5.45699700 1.18075000 -1.67135400 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY mmm - &END - &END + CHECK_SYMMETRY mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_27_aNp - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_27_aS.inp b/tests/QS/regtest-sym-2/c_27_aS.inp index c90534b922..fd9912fa01 100644 --- a/tests/QS/regtest-sym-2/c_27_aS.inp +++ b/tests/QS/regtest-sym-2/c_27_aS.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_27_aS + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,57 +17,53 @@ &END DFT &SUBSYS &CELL -#alpha-S & Fddd-D_{2h}^{24} #70 & oF128 & A16 & Villars and Calvert, Pearson's Handbook IV, 5117 - A 0.00000000 6.42250000 12.18450000 - B 5.21850000 0.00000000 12.18450000 - C 5.21850000 6.42250000 0.00000000 + #alpha-S & Fddd-D_{2h}^{24} #70 & oF128 & A16 & Villars and Calvert, Pearson's Handbook IV, 5117 + A 0.00000000 6.42250000 12.18450000 + B 5.21850000 0.00000000 12.18450000 + C 5.21850000 6.42250000 0.00000000 &END CELL &COORD - SCALED -S 1.04880000 0.85440000 0.85640000 8.92780980 12.23614700 23.18954040 -S -1.04880000 -0.85440000 -0.85640000 -8.92780980-12.23614700-23.18954040 -S -2.25960000 0.85640000 0.85440000 8.92780980 -9.02489700-17.09729040 -S 3.25960000 -0.85640000 -0.85440000 -8.92780980 15.44739700 29.28179040 -S 0.85640000 -2.25960000 1.04880000 -6.31855980 12.23614700-17.09729040 -S -0.85640000 3.25960000 -1.04880000 11.53705980-12.23614700 29.28179040 -S 0.85440000 1.04880000 -2.25960000 -6.31855980 -9.02489700 23.18954040 -S -0.85440000 -1.04880000 3.25960000 11.53705980 15.44739700-23.18954040 -S -0.67800000 0.83060000 0.73820000 8.18678280 0.38663450 1.85935470 -S 0.67800000 -0.83060000 -0.73820000 -8.18678280 -0.38663450 -1.85935470 -S -0.39080000 0.73820000 0.83060000 8.18678280 2.82461550 4.23289530 -S 1.39080000 -0.73820000 -0.83060000 -8.18678280 3.59788450 7.95160470 -S 0.73820000 -0.39080000 -0.67800000 -5.57753280 0.38663450 4.23289530 -S -0.73820000 1.39080000 0.67800000 10.79603280 -0.38663450 7.95160470 -S 0.83060000 -0.67800000 -0.39080000 -5.57753280 2.82461550 1.85935470 -S -0.83060000 0.67800000 1.39080000 10.79603280 3.59788450 -1.85935470 -S 0.27660000 -0.26860000 1.68240000 7.37791530 12.58167750 0.09747600 -S -0.27660000 0.26860000 -1.68240000 -7.37791530-12.58167750 -0.09747600 -S -1.19040000 1.68240000 -0.26860000 7.37791530 -9.37042750 5.99477400 -S 2.19040000 -1.68240000 0.26860000 -7.37791530 15.79292750 6.18972600 -S 1.68240000 -1.19040000 0.27660000 -4.76866530 12.58167750 5.99477400 -S -1.68240000 2.19040000 -0.27660000 9.98716530-12.58167750 6.18972600 -S -0.26860000 0.27660000 -1.19040000 -4.76866530 -9.37042750 0.09747600 -S 0.26860000 -0.27660000 2.19040000 9.98716530 15.79292750 -0.09747600 -S 0.25010000 0.00790000 1.56450000 8.20556940 11.65426850 3.14360100 -S -0.25010000 -0.00790000 -1.56450000 -8.20556940-11.65426850 -3.14360100 -S -1.32250000 1.56450000 0.00790000 8.20556940 -8.44301850 2.94864900 -S 2.32250000 -1.56450000 -0.00790000 -8.20556940 14.86551850 9.23585100 -S 1.56450000 -1.32250000 0.25010000 -5.59631940 11.65426850 2.94864900 -S -1.56450000 2.32250000 -0.25010000 10.81481940-11.65426850 9.23585100 -S 0.00790000 0.25010000 -1.32250000 -5.59631940 -8.44301850 3.14360100 -S -0.00790000 -0.25010000 2.32250000 10.81481940 14.86551850 -3.14360100 + SCALED + S 1.04880000 0.85440000 0.85640000 8.92780980 12.23614700 23.18954040 + S -1.04880000 -0.85440000 -0.85640000 -8.92780980-12.23614700-23.18954040 + S -2.25960000 0.85640000 0.85440000 8.92780980 -9.02489700-17.09729040 + S 3.25960000 -0.85640000 -0.85440000 -8.92780980 15.44739700 29.28179040 + S 0.85640000 -2.25960000 1.04880000 -6.31855980 12.23614700-17.09729040 + S -0.85640000 3.25960000 -1.04880000 11.53705980-12.23614700 29.28179040 + S 0.85440000 1.04880000 -2.25960000 -6.31855980 -9.02489700 23.18954040 + S -0.85440000 -1.04880000 3.25960000 11.53705980 15.44739700-23.18954040 + S -0.67800000 0.83060000 0.73820000 8.18678280 0.38663450 1.85935470 + S 0.67800000 -0.83060000 -0.73820000 -8.18678280 -0.38663450 -1.85935470 + S -0.39080000 0.73820000 0.83060000 8.18678280 2.82461550 4.23289530 + S 1.39080000 -0.73820000 -0.83060000 -8.18678280 3.59788450 7.95160470 + S 0.73820000 -0.39080000 -0.67800000 -5.57753280 0.38663450 4.23289530 + S -0.73820000 1.39080000 0.67800000 10.79603280 -0.38663450 7.95160470 + S 0.83060000 -0.67800000 -0.39080000 -5.57753280 2.82461550 1.85935470 + S -0.83060000 0.67800000 1.39080000 10.79603280 3.59788450 -1.85935470 + S 0.27660000 -0.26860000 1.68240000 7.37791530 12.58167750 0.09747600 + S -0.27660000 0.26860000 -1.68240000 -7.37791530-12.58167750 -0.09747600 + S -1.19040000 1.68240000 -0.26860000 7.37791530 -9.37042750 5.99477400 + S 2.19040000 -1.68240000 0.26860000 -7.37791530 15.79292750 6.18972600 + S 1.68240000 -1.19040000 0.27660000 -4.76866530 12.58167750 5.99477400 + S -1.68240000 2.19040000 -0.27660000 9.98716530-12.58167750 6.18972600 + S -0.26860000 0.27660000 -1.19040000 -4.76866530 -9.37042750 0.09747600 + S 0.26860000 -0.27660000 2.19040000 9.98716530 15.79292750 -0.09747600 + S 0.25010000 0.00790000 1.56450000 8.20556940 11.65426850 3.14360100 + S -0.25010000 -0.00790000 -1.56450000 -8.20556940-11.65426850 -3.14360100 + S -1.32250000 1.56450000 0.00790000 8.20556940 -8.44301850 2.94864900 + S 2.32250000 -1.56450000 -0.00790000 -8.20556940 14.86551850 9.23585100 + S 1.56450000 -1.32250000 0.25010000 -5.59631940 11.65426850 2.94864900 + S -1.56450000 2.32250000 -0.25010000 10.81481940-11.65426850 9.23585100 + S 0.00790000 0.25010000 -1.32250000 -5.59631940 -8.44301850 3.14360100 + S -0.00790000 -0.25010000 2.32250000 10.81481940 14.86551850 -3.14360100 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY mmm - &END - &END + CHECK_SYMMETRY mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_27_aS - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_27_aU.inp b/tests/QS/regtest-sym-2/c_27_aU.inp index 02ff72f824..a1c19d6b8d 100644 --- a/tests/QS/regtest-sym-2/c_27_aU.inp +++ b/tests/QS/regtest-sym-2/c_27_aU.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_27_aU + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,28 +17,24 @@ &END DFT &SUBSYS &CELL -#alpha U & Cmcm-D_{2h}^{17} #63 & oC4 & A20 & Pearson, Alloys, p. 764 - A 1.42700000 -2.93500000 0.00000000 - B 1.42700000 2.93500000 0.00000000 - C 0.00000000 0.00000000 4.95500000 + #alpha U & Cmcm-D_{2h}^{17} #63 & oC4 & A20 & Pearson, Alloys, p. 764 + A 1.42700000 -2.93500000 0.00000000 + B 1.42700000 2.93500000 0.00000000 + C 0.00000000 0.00000000 4.95500000 &END CELL &COORD - SCALED -#replace U by Cu -Cu -0.10166283 0.10166283 0.25000000 0.00000000 0.59676081 1.23875000 -Cu 0.10166283 -0.10166283 -0.25000000 0.00000000 -0.59676081 -1.23875000 + SCALED + #replace U by Cu + Cu -0.10166283 0.10166283 0.25000000 0.00000000 0.59676081 1.23875000 + Cu 0.10166283 -0.10166283 -0.25000000 0.00000000 -0.59676081 -1.23875000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY mmm - &END - &END + CHECK_SYMMETRY mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_27_aU - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-2/c_27_bP.inp b/tests/QS/regtest-sym-2/c_27_bP.inp index 31275fd980..22e75b2d1a 100644 --- a/tests/QS/regtest-sym-2/c_27_bP.inp +++ b/tests/QS/regtest-sym-2/c_27_bP.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_27_bP + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,29 +17,25 @@ &END DFT &SUBSYS &CELL -#P (black) & Cmca-D_{2h}^{18} #64 & oC8 & A17 & Pearson, Alloys, p 779 - A 1.65700000 -5.24000000 0.00000000 - B 1.65700000 5.24000000 0.00000000 - C 0.00000000 0.00000000 4.37600000 + #P (black) & Cmca-D_{2h}^{18} #64 & oC8 & A17 & Pearson, Alloys, p 779 + A 1.65700000 -5.24000000 0.00000000 + B 1.65700000 5.24000000 0.00000000 + C 0.00000000 0.00000000 4.37600000 &END CELL &COORD - SCALED -P -0.10135060 0.10135060 0.08119100 0.00000000 1.06215429 0.35529182 -P 0.10135060 -0.10135060 -0.08119100 0.00000000 -1.06215429 -0.35529182 -P 0.39864940 0.60135060 0.41880900 1.65700000 1.06215429 1.83270818 -P 0.60135060 0.39864940 0.58119100 1.65700000 -1.06215429 2.54329182 + SCALED + P -0.10135060 0.10135060 0.08119100 0.00000000 1.06215429 0.35529182 + P 0.10135060 -0.10135060 -0.08119100 0.00000000 -1.06215429 -0.35529182 + P 0.39864940 0.60135060 0.41880900 1.65700000 1.06215429 1.83270818 + P 0.60135060 0.39864940 0.58119100 1.65700000 -1.06215429 2.54329182 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY mmm - &END - &END + CHECK_SYMMETRY mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_27_bP - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_27_CNCl.inp b/tests/QS/regtest-sym-3/c_27_CNCl.inp index 23e9886576..2303983608 100644 --- a/tests/QS/regtest-sym-3/c_27_CNCl.inp +++ b/tests/QS/regtest-sym-3/c_27_CNCl.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_27_CNCl + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,31 +17,27 @@ &END DFT &SUBSYS &CELL -#CNCl & Pmmn-D_{2h}^{13} #59 & oP6 & Wyckoff, Vol. I, p. 173 - A 5.68400000 0.00000000 0.00000000 - B 0.00000000 3.97700000 0.00000000 - C 0.00000000 0.00000000 5.74000000 + #CNCl & Pmmn-D_{2h}^{13} #59 & oP6 & Wyckoff, Vol. I, p. 173 + A 5.68400000 0.00000000 0.00000000 + B 0.00000000 3.97700000 0.00000000 + C 0.00000000 0.00000000 5.74000000 &END CELL &COORD - SCALED -C 0.25000000 0.25000000 0.42390000 1.42100000 0.99425000 2.43318600 -C -0.25000000 -0.25000000 -0.42390000 -1.42100000 -0.99425000 -2.43318600 -N 0.25000000 0.25000000 0.62580000 1.42100000 0.99425000 3.59209200 -N -0.25000000 -0.25000000 -0.62580000 -1.42100000 -0.99425000 -3.59209200 -Cl 0.25000000 0.25000000 0.14990000 1.42100000 0.99425000 0.86042600 -Cl -0.25000000 -0.25000000 -0.14990000 -1.42100000 -0.99425000 -0.86042600 + SCALED + C 0.25000000 0.25000000 0.42390000 1.42100000 0.99425000 2.43318600 + C -0.25000000 -0.25000000 -0.42390000 -1.42100000 -0.99425000 -2.43318600 + N 0.25000000 0.25000000 0.62580000 1.42100000 0.99425000 3.59209200 + N -0.25000000 -0.25000000 -0.62580000 -1.42100000 -0.99425000 -3.59209200 + Cl 0.25000000 0.25000000 0.14990000 1.42100000 0.99425000 0.86042600 + Cl -0.25000000 -0.25000000 -0.14990000 -1.42100000 -0.99425000 -0.86042600 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY mmm - &END - &END + CHECK_SYMMETRY mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_27_CNCl - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_27_CdPt3.inp b/tests/QS/regtest-sym-3/c_27_CdPt3.inp index 268c3182df..7bb96ae29a 100644 --- a/tests/QS/regtest-sym-3/c_27_CdPt3.inp +++ b/tests/QS/regtest-sym-3/c_27_CdPt3.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_27_CdPt3 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,29 +17,25 @@ &END DFT &SUBSYS &CELL -#CdPt_3 & Cmmm-D_{2h}^{19} #65 (abf) & L1_3 & oC8 & Stefano Curtarolo, Dane Morgan, Gerbrand Ceder, Computer Coupling of Phase Diagrams and Thermochemistry 29, 163-211 (2005) - A 2.61629509 -3.70000000 0.00000000 - B 2.61629509 3.70000000 0.00000000 - C 0.00000000 0.00000000 2.61629509 + #CdPt_3 & Cmmm-D_{2h}^{19} #65 (abf) & L1_3 & oC8 & Stefano Curtarolo, Dane Morgan, Gerbrand Ceder, Computer Coupling of Phase Diagrams and Thermochemistry 29, 163-211 (2005) + A 2.61629509 -3.70000000 0.00000000 + B 2.61629509 3.70000000 0.00000000 + C 0.00000000 0.00000000 2.61629509 &END CELL &COORD - SCALED -Cd 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.50000000 0.50000000 0.00000000 2.61629509 0.00000000 0.00000000 -Pt 0.00000000 0.50000000 0.50000000 1.30814754 1.85000000 1.30814754 -Pt 0.50000000 0.00000000 0.50000000 1.30814754 -1.85000000 1.30814754 + SCALED + Cd 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Pt 0.50000000 0.50000000 0.00000000 2.61629509 0.00000000 0.00000000 + Pt 0.00000000 0.50000000 0.50000000 1.30814754 1.85000000 1.30814754 + Pt 0.50000000 0.00000000 0.50000000 1.30814754 -1.85000000 1.30814754 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY mmm - &END - &END + CHECK_SYMMETRY mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_27_CdPt3 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_27_CdSb.inp b/tests/QS/regtest-sym-3/c_27_CdSb.inp index 9ae9d8b184..d5a37c3486 100644 --- a/tests/QS/regtest-sym-3/c_27_CdSb.inp +++ b/tests/QS/regtest-sym-3/c_27_CdSb.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_27_CdSb + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,41 +17,37 @@ &END DFT &SUBSYS &CELL -#CdSb & Pbca (#61, D^{15}_{2h}) & B_e & oP16 & H to show boundaries - A 6.46900000 0.00000000 0.00000000 - B 0.00000000 8.25100000 0.00000000 - C 0.00000000 0.00000000 8.52200000 + #CdSb & Pbca (#61, D^{15}_{2h}) & B_e & oP16 & H to show boundaries + A 6.46900000 0.00000000 0.00000000 + B 0.00000000 8.25100000 0.00000000 + C 0.00000000 0.00000000 8.52200000 &END CELL &COORD - SCALED -Cd 0.55030000 0.62380000 0.63426000 3.55989070 5.14697380 5.40516372 -Cd 0.05030000 -0.12380000 -0.63426000 0.32539070 -1.02147380 -5.40516372 -Cd -0.55030000 0.12380000 -0.13426000 -3.55989070 1.02147380 -1.14416372 -Cd -0.05030000 -0.62380000 0.13426000 -0.32539070 -5.14697380 1.14416372 -Cd -0.55030000 -0.62380000 -0.63426000 -3.55989070 -5.14697380 -5.40516372 -Cd -0.05030000 0.12380000 0.63426000 -0.32539070 1.02147380 5.40516372 -Cd 0.55030000 -0.12380000 0.13426000 3.55989070 -1.02147380 1.14416372 -Cd 0.05030000 0.62380000 -0.13426000 0.32539070 5.14697380 -1.14416372 -Sb 0.13980000 0.07390000 0.10390000 0.90436620 0.60974890 0.88543580 -Sb 0.63980000 0.42610000 -0.10390000 4.13886620 3.51575110 -0.88543580 -Sb -0.13980000 0.57390000 0.39610000 -0.90436620 4.73524890 3.37556420 -Sb 0.36020000 -0.07390000 0.60390000 2.33013380 -0.60974890 5.14643580 -Sb -0.13980000 -0.07390000 -0.10390000 -0.90436620 -0.60974890 -0.88543580 -Sb 0.36020000 0.57390000 0.10390000 2.33013380 4.73524890 0.88543580 -Sb 0.13980000 0.42610000 0.60390000 0.90436620 3.51575110 5.14643580 -Sb 0.63980000 0.07390000 0.39610000 4.13886620 0.60974890 3.37556420 + SCALED + Cd 0.55030000 0.62380000 0.63426000 3.55989070 5.14697380 5.40516372 + Cd 0.05030000 -0.12380000 -0.63426000 0.32539070 -1.02147380 -5.40516372 + Cd -0.55030000 0.12380000 -0.13426000 -3.55989070 1.02147380 -1.14416372 + Cd -0.05030000 -0.62380000 0.13426000 -0.32539070 -5.14697380 1.14416372 + Cd -0.55030000 -0.62380000 -0.63426000 -3.55989070 -5.14697380 -5.40516372 + Cd -0.05030000 0.12380000 0.63426000 -0.32539070 1.02147380 5.40516372 + Cd 0.55030000 -0.12380000 0.13426000 3.55989070 -1.02147380 1.14416372 + Cd 0.05030000 0.62380000 -0.13426000 0.32539070 5.14697380 -1.14416372 + Sb 0.13980000 0.07390000 0.10390000 0.90436620 0.60974890 0.88543580 + Sb 0.63980000 0.42610000 -0.10390000 4.13886620 3.51575110 -0.88543580 + Sb -0.13980000 0.57390000 0.39610000 -0.90436620 4.73524890 3.37556420 + Sb 0.36020000 -0.07390000 0.60390000 2.33013380 -0.60974890 5.14643580 + Sb -0.13980000 -0.07390000 -0.10390000 -0.90436620 -0.60974890 -0.88543580 + Sb 0.36020000 0.57390000 0.10390000 2.33013380 4.73524890 0.88543580 + Sb 0.13980000 0.42610000 0.60390000 0.90436620 3.51575110 5.14643580 + Sb 0.63980000 0.07390000 0.39610000 4.13886620 0.60974890 3.37556420 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY mmm - &END - &END + CHECK_SYMMETRY mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_27_CdSb - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_27_Cementite.inp b/tests/QS/regtest-sym-3/c_27_Cementite.inp index cfb51c76e6..804e0ab339 100644 --- a/tests/QS/regtest-sym-3/c_27_Cementite.inp +++ b/tests/QS/regtest-sym-3/c_27_Cementite.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_27_Cementite + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,41 +17,37 @@ &END DFT &SUBSYS &CELL -#Fe_3 C (cementite) & Pnma (#62) & oP16 & D0_11 - A 5.09000000 .00000000 .00000000 - B .00000000 6.74800000 .00000000 - C .00000000 .00000000 4.52300000 + #Fe_3 C (cementite) & Pnma (#62) & oP16 & D0_11 + A 5.09000000 .00000000 .00000000 + B .00000000 6.74800000 .00000000 + C .00000000 .00000000 4.52300000 &END CELL &COORD - SCALED -C .89000000 .25000000 .45000000 4.53010000 1.68700000 2.03535000 -C -.89000000 .75000000 -.45000000 -4.53010000 5.06100000 -2.03535000 -C -.39000000 .75000000 .95000000 -1.98510000 5.06100000 4.29685000 -C .39000000 .25000000 .05000000 1.98510000 1.68700000 .22615000 -Fe .03600000 .25000000 .85200000 .18324000 1.68700000 3.85359600 -Fe -.03600000 .75000000 -.85200000 -.18324000 5.06100000 -3.85359600 -Fe .46400000 .75000000 .35200000 2.36176000 5.06100000 1.59209600 -Fe .53600000 .25000000 -.35200000 2.72824000 1.68700000 -1.59209600 -Fe .18600000 .06300000 .32800000 .94674000 .42512400 1.48354400 -Fe -.18600000 -.06300000 -.32800000 -.94674000 -.42512400 -1.48354400 -Fe .68600000 .43700000 .17200000 3.49174000 2.94887600 .77795600 -Fe -.68600000 -.43700000 -.17200000 -3.49174000 -2.94887600 -.77795600 -Fe -.18600000 .56300000 -.32800000 -.94674000 3.79912400 -1.48354400 -Fe .18600000 -.56300000 .32800000 .94674000 -3.79912400 1.48354400 -Fe .31400000 -.06300000 .82800000 1.59826000 -.42512400 3.74504400 -Fe -.31400000 .06300000 -.82800000 -1.59826000 .42512400 -3.74504400 + SCALED + C .89000000 .25000000 .45000000 4.53010000 1.68700000 2.03535000 + C -.89000000 .75000000 -.45000000 -4.53010000 5.06100000 -2.03535000 + C -.39000000 .75000000 .95000000 -1.98510000 5.06100000 4.29685000 + C .39000000 .25000000 .05000000 1.98510000 1.68700000 .22615000 + Fe .03600000 .25000000 .85200000 .18324000 1.68700000 3.85359600 + Fe -.03600000 .75000000 -.85200000 -.18324000 5.06100000 -3.85359600 + Fe .46400000 .75000000 .35200000 2.36176000 5.06100000 1.59209600 + Fe .53600000 .25000000 -.35200000 2.72824000 1.68700000 -1.59209600 + Fe .18600000 .06300000 .32800000 .94674000 .42512400 1.48354400 + Fe -.18600000 -.06300000 -.32800000 -.94674000 -.42512400 -1.48354400 + Fe .68600000 .43700000 .17200000 3.49174000 2.94887600 .77795600 + Fe -.68600000 -.43700000 -.17200000 -3.49174000 -2.94887600 -.77795600 + Fe -.18600000 .56300000 -.32800000 -.94674000 3.79912400 -1.48354400 + Fe .18600000 -.56300000 .32800000 .94674000 -3.79912400 1.48354400 + Fe .31400000 -.06300000 .82800000 1.59826000 -.42512400 3.74504400 + Fe -.31400000 .06300000 -.82800000 -1.59826000 .42512400 -3.74504400 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY mmm - &END - &END + CHECK_SYMMETRY mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_27_Cementite - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_27_Co2Si.inp b/tests/QS/regtest-sym-3/c_27_Co2Si.inp index edc59422b8..dd6368165a 100644 --- a/tests/QS/regtest-sym-3/c_27_Co2Si.inp +++ b/tests/QS/regtest-sym-3/c_27_Co2Si.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_27_Co2Si + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,37 +17,33 @@ &END DFT &SUBSYS &CELL -#Co_2 Si & Pnma & D_{2h}^{16} & #62 & C37 & oP12 - A 3.99200000 0.00000000 0.00000000 - B 0.00000000 3.65000000 0.00000000 - C 0.00000000 0.00000000 6.09100000 + #Co_2 Si & Pnma & D_{2h}^{16} & #62 & C37 & oP12 + A 3.99200000 0.00000000 0.00000000 + B 0.00000000 3.65000000 0.00000000 + C 0.00000000 0.00000000 6.09100000 &END CELL &COORD - SCALED -Co 0.03800000 0.25000000 0.78200000 0.15169600 0.91250000 4.76316200 -Co 0.46200000 0.75000000 0.28200000 1.84430400 2.73750000 1.71766200 -Co -0.03800000 0.75000000 -0.78200000 -0.15169600 2.73750000 -4.76316200 -Co -0.46200000 0.25000000 -0.28200000 -1.84430400 0.91250000 -1.71766200 -Co 0.17400000 0.25000000 0.43800000 0.69460800 0.91250000 2.66785800 -Co 0.32600000 0.75000000 -0.06200000 1.30139200 2.73750000 -0.37764200 -Co -0.17400000 0.75000000 -0.43800000 -0.69460800 2.73750000 -2.66785800 -Co -0.32600000 0.25000000 0.06200000 -1.30139200 0.91250000 0.37764200 -Si 0.70200000 0.25000000 0.38900000 2.80238400 0.91250000 2.36939900 -Si -0.20200000 0.75000000 -0.11100000 -0.80638400 2.73750000 -0.67610100 -Si -0.70200000 0.75000000 -0.38900000 -2.80238400 2.73750000 -2.36939900 -Si 0.20200000 0.25000000 0.11100000 0.80638400 0.91250000 0.67610100 + SCALED + Co 0.03800000 0.25000000 0.78200000 0.15169600 0.91250000 4.76316200 + Co 0.46200000 0.75000000 0.28200000 1.84430400 2.73750000 1.71766200 + Co -0.03800000 0.75000000 -0.78200000 -0.15169600 2.73750000 -4.76316200 + Co -0.46200000 0.25000000 -0.28200000 -1.84430400 0.91250000 -1.71766200 + Co 0.17400000 0.25000000 0.43800000 0.69460800 0.91250000 2.66785800 + Co 0.32600000 0.75000000 -0.06200000 1.30139200 2.73750000 -0.37764200 + Co -0.17400000 0.75000000 -0.43800000 -0.69460800 2.73750000 -2.66785800 + Co -0.32600000 0.25000000 0.06200000 -1.30139200 0.91250000 0.37764200 + Si 0.70200000 0.25000000 0.38900000 2.80238400 0.91250000 2.36939900 + Si -0.20200000 0.75000000 -0.11100000 -0.80638400 2.73750000 -0.67610100 + Si -0.70200000 0.75000000 -0.38900000 -2.80238400 2.73750000 -2.36939900 + Si 0.20200000 0.25000000 0.11100000 0.80638400 0.91250000 0.67610100 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY mmm - &END - &END + CHECK_SYMMETRY mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_27_Co2Si - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_27_CrB.inp b/tests/QS/regtest-sym-3/c_27_CrB.inp index 9a5d893597..cb31f132d5 100644 --- a/tests/QS/regtest-sym-3/c_27_CrB.inp +++ b/tests/QS/regtest-sym-3/c_27_CrB.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_27_CrB + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,29 +17,25 @@ &END DFT &SUBSYS &CELL -#CrB & Cmmm - D_{2h}^{17} #63 (c^2) & oC8 & B33 - A 1.48450000 -3.92900000 0.00000000 - B 1.48450000 3.92900000 0.00000000 - C 0.00000000 0.00000000 2.93200000 + #CrB & Cmmm - D_{2h}^{17} #63 (c^2) & oC8 & B33 + A 1.48450000 -3.92900000 0.00000000 + B 1.48450000 3.92900000 0.00000000 + C 0.00000000 0.00000000 2.93200000 &END CELL &COORD - SCALED -Cr -0.14600000 0.14600000 0.25000000 0.00000000 1.14726800 0.73300000 -Cr 0.14600000 -0.14600000 -0.25000000 0.00000000 -1.14726800 -0.73300000 -B -0.44000000 0.44000000 0.25000000 0.00000000 3.45752000 0.73300000 -B 0.44000000 -0.44000000 -0.25000000 0.00000000 -3.45752000 -0.73300000 + SCALED + Cr -0.14600000 0.14600000 0.25000000 0.00000000 1.14726800 0.73300000 + Cr 0.14600000 -0.14600000 -0.25000000 0.00000000 -1.14726800 -0.73300000 + B -0.44000000 0.44000000 0.25000000 0.00000000 3.45752000 0.73300000 + B 0.44000000 -0.44000000 -0.25000000 0.00000000 -3.45752000 -0.73300000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY mmm - &END - &END + CHECK_SYMMETRY mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_27_CrB - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_27_Cu3Sb.inp b/tests/QS/regtest-sym-3/c_27_Cu3Sb.inp index 07b04baf6c..0b946e4d68 100644 --- a/tests/QS/regtest-sym-3/c_27_Cu3Sb.inp +++ b/tests/QS/regtest-sym-3/c_27_Cu3Sb.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_27_Cu3Sb + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,33 +17,29 @@ &END DFT &SUBSYS &CELL -#Cu_3 Sb for Cu_3 Ti & Pmmn-D_{2h}^{13} #59 & oP8 & D0_a & Pearon's Handbook V. - A 5.50400000 0.00000000 0.00000000 - B 0.00000000 4.35300000 0.00000000 - C 0.00000000 0.00000000 4.76800000 + #Cu_3 Sb for Cu_3 Ti & Pmmn-D_{2h}^{13} #59 & oP8 & D0_a & Pearon's Handbook V. + A 5.50400000 0.00000000 0.00000000 + B 0.00000000 4.35300000 0.00000000 + C 0.00000000 0.00000000 4.76800000 &END CELL &COORD - SCALED -Sb 0.00000000 0.00000000 -0.33000000 0.00000000 0.00000000 -1.57344000 -Sb 0.50000000 0.50000000 0.33000000 2.75200000 2.17650000 1.57344000 -Cu 0.00000000 0.50000000 0.32000000 0.00000000 2.17650000 1.52576000 -Cu 0.50000000 0.00000000 -0.32000000 2.75200000 0.00000000 -1.52576000 -Cu 0.25000000 0.00000000 0.16300000 1.37600000 0.00000000 0.77718400 -Cu -0.25000000 0.00000000 0.16300000 -1.37600000 0.00000000 0.77718400 -Cu 0.25000000 0.50000000 -0.16300000 1.37600000 2.17650000 -0.77718400 -Cu 0.75000000 0.50000000 -0.16300000 4.12800000 2.17650000 -0.77718400 + SCALED + Sb 0.00000000 0.00000000 -0.33000000 0.00000000 0.00000000 -1.57344000 + Sb 0.50000000 0.50000000 0.33000000 2.75200000 2.17650000 1.57344000 + Cu 0.00000000 0.50000000 0.32000000 0.00000000 2.17650000 1.52576000 + Cu 0.50000000 0.00000000 -0.32000000 2.75200000 0.00000000 -1.52576000 + Cu 0.25000000 0.00000000 0.16300000 1.37600000 0.00000000 0.77718400 + Cu -0.25000000 0.00000000 0.16300000 -1.37600000 0.00000000 0.77718400 + Cu 0.25000000 0.50000000 -0.16300000 1.37600000 2.17650000 -0.77718400 + Cu 0.75000000 0.50000000 -0.16300000 4.12800000 2.17650000 -0.77718400 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY mmm - &END - &END + CHECK_SYMMETRY mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_27_Cu3Sb - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_27_CuSbS2.inp b/tests/QS/regtest-sym-3/c_27_CuSbS2.inp index af06bb6b46..560f46fc3f 100644 --- a/tests/QS/regtest-sym-3/c_27_CuSbS2.inp +++ b/tests/QS/regtest-sym-3/c_27_CuSbS2.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_27_CuSbS2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,41 +17,37 @@ &END DFT &SUBSYS &CELL -#CuSbS_2 & F5_6 & oP16 & Pnma-D_{2h}^{16} #62 & Strukturbereicht III, p. 75 - A 6.00000000 0.00000000 0.00000000 - B 0.00000000 3.78000000 0.00000000 - C 0.00000000 0.00000000 14.45000000 + #CuSbS_2 & F5_6 & oP16 & Pnma-D_{2h}^{16} #62 & Strukturbereicht III, p. 75 + A 6.00000000 0.00000000 0.00000000 + B 0.00000000 3.78000000 0.00000000 + C 0.00000000 0.00000000 14.45000000 &END CELL &COORD - SCALED -Cu 0.20000000 0.25000000 0.82000000 1.20000000 0.94500000 11.84900000 -Cu 0.70000000 0.25000000 -0.32000000 4.20000000 0.94500000 -4.62400000 -Cu -0.20000000 -0.25000000 -0.82000000 -1.20000000 -0.94500000-11.84900000 -Cu -0.70000000 -0.25000000 0.32000000 -4.20000000 -0.94500000 4.62400000 -Sb 0.22000000 0.25000000 0.06000000 1.32000000 0.94500000 0.86700000 -Sb 0.72000000 0.25000000 0.44000000 4.32000000 0.94500000 6.35800000 -Sb -0.22000000 -0.25000000 -0.06000000 -1.32000000 -0.94500000 -0.86700000 -Sb -0.72000000 -0.25000000 -0.44000000 -4.32000000 -0.94500000 -6.35800000 -S 0.60000000 0.25000000 0.09000000 3.60000000 0.94500000 1.30050000 -S 1.10000000 0.25000000 0.41000000 6.60000000 0.94500000 5.92450000 -S -0.60000000 -0.25000000 -0.09000000 -3.60000000 -0.94500000 -1.30050000 -S -1.10000000 -0.25000000 -0.41000000 -6.60000000 -0.94500000 -5.92450000 -S 0.80000000 0.25000000 0.82000000 4.80000000 0.94500000 11.84900000 -S 1.30000000 0.25000000 -0.32000000 7.80000000 0.94500000 -4.62400000 -S -0.80000000 -0.25000000 -0.82000000 -4.80000000 -0.94500000-11.84900000 -S -1.30000000 -0.25000000 0.32000000 -7.80000000 -0.94500000 4.62400000 + SCALED + Cu 0.20000000 0.25000000 0.82000000 1.20000000 0.94500000 11.84900000 + Cu 0.70000000 0.25000000 -0.32000000 4.20000000 0.94500000 -4.62400000 + Cu -0.20000000 -0.25000000 -0.82000000 -1.20000000 -0.94500000-11.84900000 + Cu -0.70000000 -0.25000000 0.32000000 -4.20000000 -0.94500000 4.62400000 + Sb 0.22000000 0.25000000 0.06000000 1.32000000 0.94500000 0.86700000 + Sb 0.72000000 0.25000000 0.44000000 4.32000000 0.94500000 6.35800000 + Sb -0.22000000 -0.25000000 -0.06000000 -1.32000000 -0.94500000 -0.86700000 + Sb -0.72000000 -0.25000000 -0.44000000 -4.32000000 -0.94500000 -6.35800000 + S 0.60000000 0.25000000 0.09000000 3.60000000 0.94500000 1.30050000 + S 1.10000000 0.25000000 0.41000000 6.60000000 0.94500000 5.92450000 + S -0.60000000 -0.25000000 -0.09000000 -3.60000000 -0.94500000 -1.30050000 + S -1.10000000 -0.25000000 -0.41000000 -6.60000000 -0.94500000 -5.92450000 + S 0.80000000 0.25000000 0.82000000 4.80000000 0.94500000 11.84900000 + S 1.30000000 0.25000000 -0.32000000 7.80000000 0.94500000 -4.62400000 + S -0.80000000 -0.25000000 -0.82000000 -4.80000000 -0.94500000-11.84900000 + S -1.30000000 -0.25000000 0.32000000 -7.80000000 -0.94500000 4.62400000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY mmm - &END - &END + CHECK_SYMMETRY mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_27_CuSbS2 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_27_CuTe.inp b/tests/QS/regtest-sym-3/c_27_CuTe.inp index 7e6faf4f33..99b62a0049 100644 --- a/tests/QS/regtest-sym-3/c_27_CuTe.inp +++ b/tests/QS/regtest-sym-3/c_27_CuTe.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_27_CuTe + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,29 +17,25 @@ &END DFT &SUBSYS &CELL -#CuTe & Pmmn & D^{13}_{2h} & #59 & oP4 - A 3.10000000 .00000000 .00000000 - B .00000000 4.02000000 .00000000 - C .00000000 .00000000 6.86000000 + #CuTe & Pmmn & D^{13}_{2h} & #59 & oP4 + A 3.10000000 .00000000 .00000000 + B .00000000 4.02000000 .00000000 + C .00000000 .00000000 6.86000000 &END CELL &COORD - SCALED -Te .00000000 .00000000 .22300000 .00000000 .00000000 1.52978000 -Te .50000000 .50000000 -.22300000 1.55000000 2.01000000 -1.52978000 -Cu .00000000 .50000000 .44900000 .00000000 2.01000000 3.08014000 -Cu .50000000 .00000000 -.44900000 1.55000000 .00000000 -3.08014000 + SCALED + Te .00000000 .00000000 .22300000 .00000000 .00000000 1.52978000 + Te .50000000 .50000000 -.22300000 1.55000000 2.01000000 -1.52978000 + Cu .00000000 .50000000 .44900000 .00000000 2.01000000 3.08014000 + Cu .50000000 .00000000 -.44900000 1.55000000 .00000000 -3.08014000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY mmm - &END - &END + CHECK_SYMMETRY mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_27_CuTe - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_27_Fe2C.inp b/tests/QS/regtest-sym-3/c_27_Fe2C.inp index 2333240dd4..61d2d00760 100644 --- a/tests/QS/regtest-sym-3/c_27_Fe2C.inp +++ b/tests/QS/regtest-sym-3/c_27_Fe2C.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_27_Fe2C + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,28 +17,24 @@ &END DFT &SUBSYS &CELL -#Fe_2 C & Pnnm (#58) & oP6 - A 4.70400000 .00000000 .00000000 - B .00000000 4.31800000 .00000000 - C .00000000 .00000000 2.83000000 + #Fe_2 C & Pnnm (#58) & oP6 + A 4.70400000 .00000000 .00000000 + B .00000000 4.31800000 .00000000 + C .00000000 .00000000 2.83000000 &END CELL &COORD - SCALED -C .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -C .50000000 .50000000 .50000000 2.35200000 2.15900000 1.41500000 -Fe .66666667 .25000000 .00000000 3.13600000 1.07950000 .00000000 -Fe .33333333 .75000000 .00000000 1.56800000 3.23850000 .00000000 -Fe .16666667 .25000000 .50000000 .78400000 1.07950000 1.41500000 -Fe .83333333 .75000000 .50000000 3.92000000 3.23850000 1.41500000 + SCALED + C .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 + C .50000000 .50000000 .50000000 2.35200000 2.15900000 1.41500000 + Fe .66666667 .25000000 .00000000 3.13600000 1.07950000 .00000000 + Fe .33333333 .75000000 .00000000 1.56800000 3.23850000 .00000000 + Fe .16666667 .25000000 .50000000 .78400000 1.07950000 1.41500000 + Fe .83333333 .75000000 .50000000 3.92000000 3.23850000 1.41500000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY mmm - &END - &END + CHECK_SYMMETRY mmm + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_27_Fe2C - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_27_FeB.inp b/tests/QS/regtest-sym-3/c_27_FeB.inp index 99a0bb4f19..ffd76a0979 100644 --- a/tests/QS/regtest-sym-3/c_27_FeB.inp +++ b/tests/QS/regtest-sym-3/c_27_FeB.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_27_FeB + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,33 +17,29 @@ &END DFT &SUBSYS &CELL -#B27 & FeB & oP8 & Pnma (#62) - A 5.49500000 .00000000 .00000000 - B .00000000 2.94600000 .00000000 - C .00000000 .00000000 4.05300000 + #B27 & FeB & oP8 & Pnma (#62) + A 5.49500000 .00000000 .00000000 + B .00000000 2.94600000 .00000000 + C .00000000 .00000000 4.05300000 &END CELL &COORD - SCALED -B .03600000 .25000000 .61000000 .19782000 .73650000 2.47233000 -B -.03600000 .75000000 -.61000000 -.19782000 2.20950000 -2.47233000 -B .46400000 .75000000 .11000000 2.54968000 2.20950000 .44583000 -B .53600000 .25000000 -.11000000 2.94532000 .73650000 -.44583000 -Fe .18000000 .25000000 .12500000 .98910000 .73650000 .50662500 -Fe -.18000000 .75000000 -.12500000 -.98910000 2.20950000 -.50662500 -Fe .32000000 .75000000 .62500000 1.75840000 2.20950000 2.53312500 -Fe .68000000 .25000000 .37500000 3.73660000 .73650000 1.51987500 + SCALED + B .03600000 .25000000 .61000000 .19782000 .73650000 2.47233000 + B -.03600000 .75000000 -.61000000 -.19782000 2.20950000 -2.47233000 + B .46400000 .75000000 .11000000 2.54968000 2.20950000 .44583000 + B .53600000 .25000000 -.11000000 2.94532000 .73650000 -.44583000 + Fe .18000000 .25000000 .12500000 .98910000 .73650000 .50662500 + Fe -.18000000 .75000000 -.12500000 -.98910000 2.20950000 -.50662500 + Fe .32000000 .75000000 .62500000 1.75840000 2.20950000 2.53312500 + Fe .68000000 .25000000 .37500000 3.73660000 .73650000 1.51987500 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY mmm - &END - &END + CHECK_SYMMETRY mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_27_FeB - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_27_FeS2.inp b/tests/QS/regtest-sym-3/c_27_FeS2.inp index 93dab090d7..a865aea861 100644 --- a/tests/QS/regtest-sym-3/c_27_FeS2.inp +++ b/tests/QS/regtest-sym-3/c_27_FeS2.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_27_FeS2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,28 +17,24 @@ &END DFT &SUBSYS &CELL -#Fe S_2 & P4/nnm & D_{2h}^{12} & #58 & C18 & oP6 & Marcasite - A 4.43600000 0.00000000 0.00000000 - B 0.00000000 5.41400000 0.00000000 - C 0.00000000 0.00000000 3.38100000 + #Fe S_2 & P4/nnm & D_{2h}^{12} & #58 & C18 & oP6 & Marcasite + A 4.43600000 0.00000000 0.00000000 + B 0.00000000 5.41400000 0.00000000 + C 0.00000000 0.00000000 3.38100000 &END CELL &COORD - SCALED -Fe 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.50000000 0.50000000 0.50000000 2.21800000 2.70700000 1.69050000 -S 0.20000000 0.37800000 0.00000000 0.88720000 2.04649200 0.00000000 -S -0.20000000 -0.37800000 0.00000000 -0.88720000 -2.04649200 0.00000000 -S 0.30000000 0.87800000 0.50000000 1.33080000 4.75349200 1.69050000 -S 0.70000000 0.12200000 0.50000000 3.10520000 0.66050800 1.69050000 + SCALED + Fe 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Fe 0.50000000 0.50000000 0.50000000 2.21800000 2.70700000 1.69050000 + S 0.20000000 0.37800000 0.00000000 0.88720000 2.04649200 0.00000000 + S -0.20000000 -0.37800000 0.00000000 -0.88720000 -2.04649200 0.00000000 + S 0.30000000 0.87800000 0.50000000 1.33080000 4.75349200 1.69050000 + S 0.70000000 0.12200000 0.50000000 3.10520000 0.66050800 1.69050000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY mmm - &END - &END + CHECK_SYMMETRY mmm + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_27_FeS2 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_27_Ga3Pt5.inp b/tests/QS/regtest-sym-3/c_27_Ga3Pt5.inp index 447e1ceabe..4cad313997 100644 --- a/tests/QS/regtest-sym-3/c_27_Ga3Pt5.inp +++ b/tests/QS/regtest-sym-3/c_27_Ga3Pt5.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT c_27_Ga3Pt5 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -5,7 +10,7 @@ &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -13,33 +18,29 @@ &END DFT &SUBSYS &CELL -#Ga_3 Pt_5 & Cmmm & #65 oC16 - A 3.72000000 -3.34000000 .00000000 - B 3.72000000 3.34000000 .00000000 - C .00000000 .00000000 3.72000000 + #Ga_3 Pt_5 & Cmmm & #65 oC16 + A 3.72000000 -3.34000000 .00000000 + B 3.72000000 3.34000000 .00000000 + C .00000000 .00000000 3.72000000 &END CELL &COORD - SCALED -Ni .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -Ni 0.00000000 .50000000 .00000000 1.86000000 1.67000000 .00000000 -Ni .50000000 0.00000000 .00000000 1.86000000 -1.67000000 .00000000 -Ni -.25000000 .25000000 .50000000 .00000000 1.67000000 1.86000000 -Ni .25000000 -.25000000 .50000000 .00000000 -1.67000000 1.86000000 -Al .50000000 .50000000 .00000000 3.72000000 .00000000 .00000000 -Al .25000000 .25000000 .50000000 1.86000000 .00000000 1.86000000 -Al -.25000000 -.25000000 .50000000 -1.86000000 .00000000 1.86000000 + SCALED + Ni .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 + Ni 0.00000000 .50000000 .00000000 1.86000000 1.67000000 .00000000 + Ni .50000000 0.00000000 .00000000 1.86000000 -1.67000000 .00000000 + Ni -.25000000 .25000000 .50000000 .00000000 1.67000000 1.86000000 + Ni .25000000 -.25000000 .50000000 .00000000 -1.67000000 1.86000000 + Al .50000000 .50000000 .00000000 3.72000000 .00000000 .00000000 + Al .25000000 .25000000 .50000000 1.86000000 .00000000 1.86000000 + Al -.25000000 -.25000000 .50000000 -1.86000000 .00000000 1.86000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY mmm - &END - &END + CHECK_SYMMETRY mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_27_Ga3Pt5 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_27_GeS.inp b/tests/QS/regtest-sym-3/c_27_GeS.inp index 7221299262..b1d2532e75 100644 --- a/tests/QS/regtest-sym-3/c_27_GeS.inp +++ b/tests/QS/regtest-sym-3/c_27_GeS.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_27_GeS + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,33 +17,29 @@ &END DFT &SUBSYS &CELL -#Pnma #62 & oP8 & GeS & B16 - A 10.48100000 .00000000 .00000000 - B .00000000 3.46400000 .00000000 - C .00000000 .00000000 4.29900000 + #Pnma #62 & oP8 & GeS & B16 + A 10.48100000 .00000000 .00000000 + B .00000000 3.46400000 .00000000 + C .00000000 .00000000 4.29900000 &END CELL &COORD - SCALED -Ge .12210000 .25000000 .12770000 1.27973010 .86600000 .54898230 -Ge -.12210000 .75000000 -.12770000 -1.27973010 2.59800000 -.54898230 -Ge .37790000 .75000000 .62770000 3.96076990 2.59800000 2.69848230 -Ge .62210000 .25000000 .37230000 6.52023010 .86600000 1.60051770 -S .84950000 .25000000 .50230000 8.90360950 .86600000 2.15938770 -S -.84950000 .75000000 -.50230000 -8.90360950 2.59800000 -2.15938770 -S -.34950000 .75000000 .00230000 -3.66310950 2.59800000 .00988770 -S .34950000 .25000000 -.00230000 3.66310950 .86600000 -.00988770 + SCALED + Ge .12210000 .25000000 .12770000 1.27973010 .86600000 .54898230 + Ge -.12210000 .75000000 -.12770000 -1.27973010 2.59800000 -.54898230 + Ge .37790000 .75000000 .62770000 3.96076990 2.59800000 2.69848230 + Ge .62210000 .25000000 .37230000 6.52023010 .86600000 1.60051770 + S .84950000 .25000000 .50230000 8.90360950 .86600000 2.15938770 + S -.84950000 .75000000 -.50230000 -8.90360950 2.59800000 -2.15938770 + S -.34950000 .75000000 .00230000 -3.66310950 2.59800000 .00988770 + S .34950000 .25000000 -.00230000 3.66310950 .86600000 -.00988770 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY mmm - &END - &END + CHECK_SYMMETRY mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_27_GeS - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_27_HgCl2.inp b/tests/QS/regtest-sym-3/c_27_HgCl2.inp index 4c7598aee3..ffa282abd3 100644 --- a/tests/QS/regtest-sym-3/c_27_HgCl2.inp +++ b/tests/QS/regtest-sym-3/c_27_HgCl2.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_27_HgCl2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,37 +17,33 @@ &END DFT &SUBSYS &CELL -#HgCl_2 & C25 & oP12 & Pnma-D_{2h}^{16} #62 & Strukturbereicht II, p. 19 - A 12.66700000 0.00000000 0.00000000 - B 0.00000000 4.30700000 0.00000000 - C 0.00000000 0.00000000 5.93600000 + #HgCl_2 & C25 & oP12 & Pnma-D_{2h}^{16} #62 & Strukturbereicht II, p. 19 + A 12.66700000 0.00000000 0.00000000 + B 0.00000000 4.30700000 0.00000000 + C 0.00000000 0.00000000 5.93600000 &END CELL &COORD - SCALED -Hg 0.12500000 0.25000000 0.06300000 1.58337500 1.07675000 0.37396800 -Hg 0.62500000 0.25000000 0.43700000 7.91687500 1.07675000 2.59403200 -Hg -0.12500000 -0.25000000 -0.06300000 -1.58337500 -1.07675000 -0.37396800 -Hg -0.62500000 -0.25000000 -0.43700000 -7.91687500 -1.07675000 -2.59403200 -Cl 0.25000000 0.25000000 0.42800000 3.16675000 1.07675000 2.54060800 -Cl 0.75000000 0.25000000 0.07200000 9.50025000 1.07675000 0.42739200 -Cl -0.25000000 -0.25000000 -0.42800000 -3.16675000 -1.07675000 -2.54060800 -Cl -0.75000000 -0.25000000 -0.07200000 -9.50025000 -1.07675000 -0.42739200 -Cl 0.00000000 0.25000000 0.75000000 0.00000000 1.07675000 4.45200000 -Cl 0.50000000 0.25000000 -0.25000000 6.33350000 1.07675000 -1.48400000 -Cl 0.00000000 -0.25000000 -0.75000000 0.00000000 -1.07675000 -4.45200000 -Cl -0.50000000 -0.25000000 0.25000000 -6.33350000 -1.07675000 1.48400000 + SCALED + Hg 0.12500000 0.25000000 0.06300000 1.58337500 1.07675000 0.37396800 + Hg 0.62500000 0.25000000 0.43700000 7.91687500 1.07675000 2.59403200 + Hg -0.12500000 -0.25000000 -0.06300000 -1.58337500 -1.07675000 -0.37396800 + Hg -0.62500000 -0.25000000 -0.43700000 -7.91687500 -1.07675000 -2.59403200 + Cl 0.25000000 0.25000000 0.42800000 3.16675000 1.07675000 2.54060800 + Cl 0.75000000 0.25000000 0.07200000 9.50025000 1.07675000 0.42739200 + Cl -0.25000000 -0.25000000 -0.42800000 -3.16675000 -1.07675000 -2.54060800 + Cl -0.75000000 -0.25000000 -0.07200000 -9.50025000 -1.07675000 -0.42739200 + Cl 0.00000000 0.25000000 0.75000000 0.00000000 1.07675000 4.45200000 + Cl 0.50000000 0.25000000 -0.25000000 6.33350000 1.07675000 -1.48400000 + Cl 0.00000000 -0.25000000 -0.75000000 0.00000000 -1.07675000 -4.45200000 + Cl -0.50000000 -0.25000000 0.25000000 -6.33350000 -1.07675000 1.48400000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY mmm - &END - &END + CHECK_SYMMETRY mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_27_HgCl2 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_27_I2.inp b/tests/QS/regtest-sym-3/c_27_I2.inp index 82f1c8ea67..4183c78488 100644 --- a/tests/QS/regtest-sym-3/c_27_I2.inp +++ b/tests/QS/regtest-sym-3/c_27_I2.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_27_I2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,29 +17,25 @@ &END DFT &SUBSYS &CELL -#I_2 & Cmca & #64 & D^{18}_{2h} & oC8 & A14 - A 3.62500000 -2.39500000 .00000000 - B 3.62500000 2.39500000 .00000000 - C .00000000 .00000000 9.78000000 + #I_2 & Cmca & #64 & D^{18}_{2h} & oC8 & A14 + A 3.62500000 -2.39500000 .00000000 + B 3.62500000 2.39500000 .00000000 + C .00000000 .00000000 9.78000000 &END CELL &COORD - SCALED -I -.15000000 .15000000 .11700000 .00000000 .71850000 1.14426000 -I .15000000 -.15000000 -.11700000 .00000000 -.71850000 -1.14426000 -I .35000000 .65000000 .38300000 3.62500000 .71850000 3.74574000 -I .65000000 .35000000 .61700000 3.62500000 -.71850000 6.03426000 + SCALED + I -.15000000 .15000000 .11700000 .00000000 .71850000 1.14426000 + I .15000000 -.15000000 -.11700000 .00000000 -.71850000 -1.14426000 + I .35000000 .65000000 .38300000 3.62500000 .71850000 3.74574000 + I .65000000 .35000000 .61700000 3.62500000 -.71850000 6.03426000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY mmm - &END - &END + CHECK_SYMMETRY mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_27_I2 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_27_KCNS.inp b/tests/QS/regtest-sym-3/c_27_KCNS.inp index 91a3ac9d89..76f8ad0203 100644 --- a/tests/QS/regtest-sym-3/c_27_KCNS.inp +++ b/tests/QS/regtest-sym-3/c_27_KCNS.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_27_KCNS + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,41 +17,37 @@ &END DFT &SUBSYS &CELL -#KCNS & Pbcm-D_{2h}^{11} #57 & oP16 & F5_9 & Strukturbereicht III p. 80 - A 6.66000000 0.00000000 0.00000000 - B 0.00000000 6.63500000 0.00000000 - C 0.00000000 0.00000000 7.58000000 + #KCNS & Pbcm-D_{2h}^{11} #57 & oP16 & F5_9 & Strukturbereicht III p. 80 + A 6.66000000 0.00000000 0.00000000 + B 0.00000000 6.63500000 0.00000000 + C 0.00000000 0.00000000 7.58000000 &END CELL &COORD - SCALED -K 0.21200000 0.25000000 0.00000000 1.41192000 1.65875000 0.00000000 -K -0.21200000 0.75000000 0.50000000 -1.41192000 4.97625000 3.79000000 -K -0.21200000 0.75000000 0.00000000 -1.41192000 4.97625000 0.00000000 -K 0.21200000 0.25000000 0.50000000 1.41192000 1.65875000 3.79000000 -C -0.08000000 0.40000000 0.25000000 -0.53280000 2.65400000 1.89500000 -C 0.08000000 -0.40000000 0.75000000 0.53280000 -2.65400000 5.68500000 -C 0.08000000 0.90000000 0.25000000 0.53280000 5.97150000 1.89500000 -C -0.08000000 0.10000000 0.75000000 -0.53280000 0.66350000 5.68500000 -N -0.20500000 0.28000000 0.25000000 -1.36530000 1.85780000 1.89500000 -N 0.20500000 -0.28000000 0.75000000 1.36530000 -1.85780000 5.68500000 -N 0.20500000 0.78000000 0.25000000 1.36530000 5.17530000 1.89500000 -N -0.20500000 0.22000000 0.75000000 -1.36530000 1.45970000 5.68500000 -S -0.40000000 0.09500000 0.25000000 -2.66400000 0.63032500 1.89500000 -S 0.40000000 -0.09500000 0.75000000 2.66400000 -0.63032500 5.68500000 -S 0.40000000 0.59500000 0.25000000 2.66400000 3.94782500 1.89500000 -S -0.40000000 0.40500000 0.75000000 -2.66400000 2.68717500 5.68500000 + SCALED + K 0.21200000 0.25000000 0.00000000 1.41192000 1.65875000 0.00000000 + K -0.21200000 0.75000000 0.50000000 -1.41192000 4.97625000 3.79000000 + K -0.21200000 0.75000000 0.00000000 -1.41192000 4.97625000 0.00000000 + K 0.21200000 0.25000000 0.50000000 1.41192000 1.65875000 3.79000000 + C -0.08000000 0.40000000 0.25000000 -0.53280000 2.65400000 1.89500000 + C 0.08000000 -0.40000000 0.75000000 0.53280000 -2.65400000 5.68500000 + C 0.08000000 0.90000000 0.25000000 0.53280000 5.97150000 1.89500000 + C -0.08000000 0.10000000 0.75000000 -0.53280000 0.66350000 5.68500000 + N -0.20500000 0.28000000 0.25000000 -1.36530000 1.85780000 1.89500000 + N 0.20500000 -0.28000000 0.75000000 1.36530000 -1.85780000 5.68500000 + N 0.20500000 0.78000000 0.25000000 1.36530000 5.17530000 1.89500000 + N -0.20500000 0.22000000 0.75000000 -1.36530000 1.45970000 5.68500000 + S -0.40000000 0.09500000 0.25000000 -2.66400000 0.63032500 1.89500000 + S 0.40000000 -0.09500000 0.75000000 2.66400000 -0.63032500 5.68500000 + S 0.40000000 0.59500000 0.25000000 2.66400000 3.94782500 1.89500000 + S -0.40000000 0.40500000 0.75000000 -2.66400000 2.68717500 5.68500000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY mmm - &END - &END + CHECK_SYMMETRY mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_27_KCNS - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_27_MgB2C2.inp b/tests/QS/regtest-sym-3/c_27_MgB2C2.inp index 2bf37d4e9e..0d65dc8e5a 100644 --- a/tests/QS/regtest-sym-3/c_27_MgB2C2.inp +++ b/tests/QS/regtest-sym-3/c_27_MgB2C2.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_27_MgB2C2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,65 +17,61 @@ &END DFT &SUBSYS &CELL -#Mg B_2 C_2 & Cmca D_{2h}^{18} #64 & oC80 & Worle&Nesper, J. Alloy&Compounds 216 - A 5.46100000 -4.73050000 0.00000000 - B 5.46100000 4.73050000 0.00000000 - C 0.00000000 0.00000000 7.45900000 + #Mg B_2 C_2 & Cmca D_{2h}^{18} #64 & oC80 & Worle&Nesper, J. Alloy&Compounds 216 + A 5.46100000 -4.73050000 0.00000000 + B 5.46100000 4.73050000 0.00000000 + C 0.00000000 0.00000000 7.45900000 &END CELL &COORD - SCALED -Mg 0.15343000 0.15343000 0.00000000 1.67576250 0.00000000 0.00000000 -Mg -0.15343000 -0.15343000 0.00000000 -1.67576250 0.00000000 0.00000000 -Mg -0.65343000 0.34657000 0.50000000 -1.67576250 4.73050000 3.72950000 -Mg -0.34657000 0.65343000 0.50000000 1.67576250 4.73050000 3.72950000 -Mg -0.27981000 0.27981000 -0.01130000 0.00000000 2.64728240 -0.08428670 -Mg -0.22019000 0.22019000 0.48870000 0.00000000 2.08321760 3.64521330 -Mg -0.77981000 0.77981000 0.51130000 0.00000000 7.37778240 3.81378670 -Mg 0.27981000 -0.27981000 0.01130000 0.00000000 -2.64728240 0.08428670 -B 0.15540000 0.34460000 0.25000000 2.73050000 0.89501060 1.86475000 -B 0.34460000 1.15540000 0.75000000 8.19150000 3.83548940 5.59425000 -B 0.84460000 0.65540000 0.75000000 8.19150000 -0.89501060 5.59425000 -B -0.34460000 0.84460000 0.25000000 2.73050000 5.62551060 1.86475000 -B -0.58860000 0.58860000 0.27600000 0.00000000 5.56874460 2.05868400 -B 0.08860000 -0.08860000 0.77600000 0.00000000 -0.83824460 5.78818400 -B -1.08860000 1.08860000 0.22400000 0.00000000 10.29924460 1.67081600 -B 0.58860000 -0.58860000 -0.27600000 0.00000000 -5.56874460 -2.05868400 -B -0.21370000 0.46930000 0.24380000 1.39583160 3.23093150 1.81850420 -B -0.28630000 0.03070000 0.74380000 -1.39583160 1.49956850 5.54800420 -B -0.96930000 0.71370000 0.25620000 -1.39583160 7.96143150 1.91099580 -B 0.46930000 -0.21370000 -0.24380000 1.39583160 -3.23093150 -1.81850420 -B 0.21370000 -0.46930000 -0.24380000 -1.39583160 -3.23093150 -1.81850420 -B 0.28630000 -0.03070000 -0.74380000 1.39583160 -1.49956850 -5.54800420 -B 0.96930000 -0.71370000 -0.25620000 1.39583160 -7.96143150 -1.91099580 -B -0.46930000 0.21370000 0.24380000 -1.39583160 3.23093150 1.81850420 -C -0.67710000 1.17710000 0.25000000 2.73050000 8.77129310 1.86475000 -C 1.17710000 0.32290000 0.75000000 8.19150000 -4.04079310 5.59425000 -C 1.67710000 -0.17710000 0.75000000 8.19150000 -8.77129310 5.59425000 -C -1.17710000 1.67710000 0.25000000 2.73050000 13.50179310 1.86475000 -C 0.07920000 -0.07920000 0.23140000 0.00000000 -0.74931120 1.72601260 -C -0.57920000 0.57920000 0.73140000 0.00000000 5.47981120 5.45551260 -C -0.42080000 0.42080000 0.26860000 0.00000000 3.98118880 2.00348740 -C -0.07920000 0.07920000 -0.23140000 0.00000000 0.74931120 -1.72601260 -C -0.05050000 0.29950000 0.22310000 1.35978900 1.65567500 1.66410290 -C -0.44950000 0.20050000 0.72310000 -1.35978900 3.07482500 5.39360290 -C -0.79950000 0.55050000 0.27690000 -1.35978900 6.38617500 2.06539710 -C 0.29950000 -0.05050000 -0.22310000 1.35978900 -1.65567500 -1.66410290 -C 0.05050000 -0.29950000 -0.22310000 -1.35978900 -1.65567500 -1.66410290 -C 0.44950000 -0.20050000 -0.72310000 1.35978900 -3.07482500 -5.39360290 -C 0.79950000 -0.55050000 -0.27690000 1.35978900 -6.38617500 -2.06539710 -C -0.29950000 0.05050000 0.22310000 -1.35978900 1.65567500 1.66410290 + SCALED + Mg 0.15343000 0.15343000 0.00000000 1.67576250 0.00000000 0.00000000 + Mg -0.15343000 -0.15343000 0.00000000 -1.67576250 0.00000000 0.00000000 + Mg -0.65343000 0.34657000 0.50000000 -1.67576250 4.73050000 3.72950000 + Mg -0.34657000 0.65343000 0.50000000 1.67576250 4.73050000 3.72950000 + Mg -0.27981000 0.27981000 -0.01130000 0.00000000 2.64728240 -0.08428670 + Mg -0.22019000 0.22019000 0.48870000 0.00000000 2.08321760 3.64521330 + Mg -0.77981000 0.77981000 0.51130000 0.00000000 7.37778240 3.81378670 + Mg 0.27981000 -0.27981000 0.01130000 0.00000000 -2.64728240 0.08428670 + B 0.15540000 0.34460000 0.25000000 2.73050000 0.89501060 1.86475000 + B 0.34460000 1.15540000 0.75000000 8.19150000 3.83548940 5.59425000 + B 0.84460000 0.65540000 0.75000000 8.19150000 -0.89501060 5.59425000 + B -0.34460000 0.84460000 0.25000000 2.73050000 5.62551060 1.86475000 + B -0.58860000 0.58860000 0.27600000 0.00000000 5.56874460 2.05868400 + B 0.08860000 -0.08860000 0.77600000 0.00000000 -0.83824460 5.78818400 + B -1.08860000 1.08860000 0.22400000 0.00000000 10.29924460 1.67081600 + B 0.58860000 -0.58860000 -0.27600000 0.00000000 -5.56874460 -2.05868400 + B -0.21370000 0.46930000 0.24380000 1.39583160 3.23093150 1.81850420 + B -0.28630000 0.03070000 0.74380000 -1.39583160 1.49956850 5.54800420 + B -0.96930000 0.71370000 0.25620000 -1.39583160 7.96143150 1.91099580 + B 0.46930000 -0.21370000 -0.24380000 1.39583160 -3.23093150 -1.81850420 + B 0.21370000 -0.46930000 -0.24380000 -1.39583160 -3.23093150 -1.81850420 + B 0.28630000 -0.03070000 -0.74380000 1.39583160 -1.49956850 -5.54800420 + B 0.96930000 -0.71370000 -0.25620000 1.39583160 -7.96143150 -1.91099580 + B -0.46930000 0.21370000 0.24380000 -1.39583160 3.23093150 1.81850420 + C -0.67710000 1.17710000 0.25000000 2.73050000 8.77129310 1.86475000 + C 1.17710000 0.32290000 0.75000000 8.19150000 -4.04079310 5.59425000 + C 1.67710000 -0.17710000 0.75000000 8.19150000 -8.77129310 5.59425000 + C -1.17710000 1.67710000 0.25000000 2.73050000 13.50179310 1.86475000 + C 0.07920000 -0.07920000 0.23140000 0.00000000 -0.74931120 1.72601260 + C -0.57920000 0.57920000 0.73140000 0.00000000 5.47981120 5.45551260 + C -0.42080000 0.42080000 0.26860000 0.00000000 3.98118880 2.00348740 + C -0.07920000 0.07920000 -0.23140000 0.00000000 0.74931120 -1.72601260 + C -0.05050000 0.29950000 0.22310000 1.35978900 1.65567500 1.66410290 + C -0.44950000 0.20050000 0.72310000 -1.35978900 3.07482500 5.39360290 + C -0.79950000 0.55050000 0.27690000 -1.35978900 6.38617500 2.06539710 + C 0.29950000 -0.05050000 -0.22310000 1.35978900 -1.65567500 -1.66410290 + C 0.05050000 -0.29950000 -0.22310000 -1.35978900 -1.65567500 -1.66410290 + C 0.44950000 -0.20050000 -0.72310000 1.35978900 -3.07482500 -5.39360290 + C 0.79950000 -0.55050000 -0.27690000 1.35978900 -6.38617500 -2.06539710 + C -0.29950000 0.05050000 0.22310000 -1.35978900 1.65567500 1.66410290 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY mmm - &END - &END + CHECK_SYMMETRY mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_27_MgB2C2 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_27_MgB4.inp b/tests/QS/regtest-sym-3/c_27_MgB4.inp index c2f6df8e89..d044e503fa 100644 --- a/tests/QS/regtest-sym-3/c_27_MgB4.inp +++ b/tests/QS/regtest-sym-3/c_27_MgB4.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_27_MgB4 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,45 +17,41 @@ &END DFT &SUBSYS &CELL -#MgB4 & Pnma-D_{2h}^{16} #62 & oP20 & Villars and Calvert, Pearson's Handbook II, 1555 - A 5.46400000 .00000000 .00000000 - B .00000000 4.42800000 .00000000 - C .00000000 .00000000 7.47200000 + #MgB4 & Pnma-D_{2h}^{16} #62 & oP20 & Villars and Calvert, Pearson's Handbook II, 1555 + A 5.46400000 .00000000 .00000000 + B .00000000 4.42800000 .00000000 + C .00000000 .00000000 7.47200000 &END CELL &COORD - SCALED -B .72500000 .25000000 .34300000 3.96140000 1.10700000 2.56289600 -B -.22500000 .75000000 .84300000 -1.22940000 3.32100000 6.29889600 -B -.72500000 .75000000 -.34300000 -3.96140000 3.32100000 -2.56289600 -B 1.22500000 .25000000 .15700000 6.69340000 1.10700000 1.17310400 -B .55900000 .25000000 .14600000 3.05437600 1.10700000 1.09091200 -B -.05900000 .75000000 .64600000 -.32237600 3.32100000 4.82691200 -B -.55900000 .75000000 -.14600000 -3.05437600 3.32100000 -1.09091200 -B 1.05900000 .25000000 .35400000 5.78637600 1.10700000 2.64508800 -Mg .05100000 .25000000 .86400000 .27866400 1.10700000 6.45580800 -Mg .44900000 .75000000 1.36400000 2.45333600 3.32100000 10.19180800 -Mg -.05100000 .75000000 -.86400000 -.27866400 3.32100000 -6.45580800 -Mg .55100000 .25000000 -.36400000 3.01066400 1.10700000 -2.71980800 -B .13000000 .44200000 .56600000 .71032000 1.95717600 4.22915200 -B .37000000 -.44200000 1.06600000 2.02168000 -1.95717600 7.96515200 -B -.13000000 .94200000 -.56600000 -.71032000 4.17117600 -4.22915200 -B .63000000 .05800000 -.06600000 3.44232000 .25682400 -.49315200 -B -.13000000 -.44200000 -.56600000 -.71032000 -1.95717600 -4.22915200 -B .63000000 .44200000 -.06600000 3.44232000 1.95717600 -.49315200 -B .13000000 .05800000 .56600000 .71032000 .25682400 4.22915200 -B .37000000 .94200000 1.06600000 2.02168000 4.17117600 7.96515200 + SCALED + B .72500000 .25000000 .34300000 3.96140000 1.10700000 2.56289600 + B -.22500000 .75000000 .84300000 -1.22940000 3.32100000 6.29889600 + B -.72500000 .75000000 -.34300000 -3.96140000 3.32100000 -2.56289600 + B 1.22500000 .25000000 .15700000 6.69340000 1.10700000 1.17310400 + B .55900000 .25000000 .14600000 3.05437600 1.10700000 1.09091200 + B -.05900000 .75000000 .64600000 -.32237600 3.32100000 4.82691200 + B -.55900000 .75000000 -.14600000 -3.05437600 3.32100000 -1.09091200 + B 1.05900000 .25000000 .35400000 5.78637600 1.10700000 2.64508800 + Mg .05100000 .25000000 .86400000 .27866400 1.10700000 6.45580800 + Mg .44900000 .75000000 1.36400000 2.45333600 3.32100000 10.19180800 + Mg -.05100000 .75000000 -.86400000 -.27866400 3.32100000 -6.45580800 + Mg .55100000 .25000000 -.36400000 3.01066400 1.10700000 -2.71980800 + B .13000000 .44200000 .56600000 .71032000 1.95717600 4.22915200 + B .37000000 -.44200000 1.06600000 2.02168000 -1.95717600 7.96515200 + B -.13000000 .94200000 -.56600000 -.71032000 4.17117600 -4.22915200 + B .63000000 .05800000 -.06600000 3.44232000 .25682400 -.49315200 + B -.13000000 -.44200000 -.56600000 -.71032000 -1.95717600 -4.22915200 + B .63000000 .44200000 -.06600000 3.44232000 1.95717600 -.49315200 + B .13000000 .05800000 .56600000 .71032000 .25682400 4.22915200 + B .37000000 .94200000 1.06600000 2.02168000 4.17117600 7.96515200 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY mmm - &END - &END + CHECK_SYMMETRY mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_27_MgB4 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_27_MnP.inp b/tests/QS/regtest-sym-3/c_27_MnP.inp index 2274f4b4fc..4efd67d12e 100644 --- a/tests/QS/regtest-sym-3/c_27_MnP.inp +++ b/tests/QS/regtest-sym-3/c_27_MnP.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_27_MnP + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,33 +17,29 @@ &END DFT &SUBSYS &CELL -#MnP & Pnma-D_{2h}^{16} #62 & B31 & oP8 & Pearson's Handbook Vol. IV 4347 - A 5.26010000 0.00000000 0.00000000 - B 0.00000000 3.17410000 0.00000000 - C 0.00000000 0.00000000 5.91930000 + #MnP & Pnma-D_{2h}^{16} #62 & B31 & oP8 & Pearson's Handbook Vol. IV 4347 + A 5.26010000 0.00000000 0.00000000 + B 0.00000000 3.17410000 0.00000000 + C 0.00000000 0.00000000 5.91930000 &END CELL &COORD - SCALED -Mn 0.00610000 0.25000000 0.19620000 0.03208661 0.79352500 1.16136666 -Mn 0.49390000 0.75000000 0.69620000 2.59796339 2.38057500 4.12101666 -Mn -0.00610000 0.75000000 -0.19620000 -0.03208661 2.38057500 -1.16136666 -Mn 0.50610000 0.25000000 0.30380000 2.66213661 0.79352500 1.79828334 -P 0.18840000 0.25000000 0.56900000 0.99100284 0.79352500 3.36808170 -P 0.31160000 0.75000000 0.06900000 1.63904716 2.38057500 0.40843170 -P -0.18840000 0.75000000 0.43100000 -0.99100284 2.38057500 2.55121830 -P 0.68840000 0.25000000 -0.06900000 3.62105284 0.79352500 -0.40843170 + SCALED + Mn 0.00610000 0.25000000 0.19620000 0.03208661 0.79352500 1.16136666 + Mn 0.49390000 0.75000000 0.69620000 2.59796339 2.38057500 4.12101666 + Mn -0.00610000 0.75000000 -0.19620000 -0.03208661 2.38057500 -1.16136666 + Mn 0.50610000 0.25000000 0.30380000 2.66213661 0.79352500 1.79828334 + P 0.18840000 0.25000000 0.56900000 0.99100284 0.79352500 3.36808170 + P 0.31160000 0.75000000 0.06900000 1.63904716 2.38057500 0.40843170 + P -0.18840000 0.75000000 0.43100000 -0.99100284 2.38057500 2.55121830 + P 0.68840000 0.25000000 -0.06900000 3.62105284 0.79352500 -0.40843170 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY mmm - &END - &END + CHECK_SYMMETRY mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_27_MnP - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_27_MoPt2.inp b/tests/QS/regtest-sym-3/c_27_MoPt2.inp index 4ca1280ee0..0345a748ef 100644 --- a/tests/QS/regtest-sym-3/c_27_MoPt2.inp +++ b/tests/QS/regtest-sym-3/c_27_MoPt2.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_27_MoPt2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,28 +17,24 @@ &END DFT &SUBSYS &CELL -#Mo Pt_2 & Immm & D_{2h}^{25} & #71 & oI6 & Pearson's Handbook - A 2.76500000 0.00000000 0.00000000 - B 0.00000000 8.29600000 0.00000000 - C 1.38250000 4.14800000 1.96900000 + #Mo Pt_2 & Immm & D_{2h}^{25} & #71 & oI6 & Pearson's Handbook + A 2.76500000 0.00000000 0.00000000 + B 0.00000000 8.29600000 0.00000000 + C 1.38250000 4.14800000 1.96900000 &END CELL &COORD - SCALED -Mo 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.00000000 0.35300000 0.00000000 0.00000000 2.92848800 0.00000000 -Pt 0.00000000 -0.35300000 0.00000000 0.00000000 -2.92848800 0.00000000 + SCALED + Mo 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Pt 0.00000000 0.35300000 0.00000000 0.00000000 2.92848800 0.00000000 + Pt 0.00000000 -0.35300000 0.00000000 0.00000000 -2.92848800 0.00000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY mmm - &END - &END + CHECK_SYMMETRY mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_27_MoPt2 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_27_PbCl2.inp b/tests/QS/regtest-sym-3/c_27_PbCl2.inp index d859d4c4f7..e1f5bba8a0 100644 --- a/tests/QS/regtest-sym-3/c_27_PbCl2.inp +++ b/tests/QS/regtest-sym-3/c_27_PbCl2.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_27_PbCl2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,37 +17,33 @@ &END DFT &SUBSYS &CELL -#Pb Cl_2 & Pnma & D_{2h}^{16} & #62 & C23 & oP12 & Struk V.II 16 - A 7.60000000 0.00000000 0.00000000 - B 0.00000000 4.52000000 0.00000000 - C 0.00000000 0.00000000 9.03000000 + #Pb Cl_2 & Pnma & D_{2h}^{16} & #62 & C23 & oP12 & Struk V.II 16 + A 7.60000000 0.00000000 0.00000000 + B 0.00000000 4.52000000 0.00000000 + C 0.00000000 0.00000000 9.03000000 &END CELL &COORD - SCALED -Pb -0.24600000 0.25000000 -0.09500000 -1.86960000 1.13000000 -0.85785000 -Pb 0.74600000 0.75000000 -0.59500000 5.66960000 3.39000000 -5.37285000 -Pb 0.24600000 0.75000000 0.09500000 1.86960000 3.39000000 0.85785000 -Pb -0.74600000 0.25000000 0.59500000 -5.66960000 1.13000000 5.37285000 -Cl 0.15000000 0.25000000 -0.07000000 1.14000000 1.13000000 -0.63210000 -Cl 0.35000000 0.75000000 -0.57000000 2.66000000 3.39000000 -5.14710000 -Cl -0.15000000 0.75000000 0.07000000 -1.14000000 3.39000000 0.63210000 -Cl -0.35000000 0.25000000 0.57000000 -2.66000000 1.13000000 5.14710000 -Cl 0.05000000 0.25000000 0.33000000 0.38000000 1.13000000 2.97990000 -Cl 0.45000000 0.75000000 -0.17000000 3.42000000 3.39000000 -1.53510000 -Cl -0.05000000 0.75000000 -0.33000000 -0.38000000 3.39000000 -2.97990000 -Cl -0.45000000 0.25000000 0.17000000 -3.42000000 1.13000000 1.53510000 + SCALED + Pb -0.24600000 0.25000000 -0.09500000 -1.86960000 1.13000000 -0.85785000 + Pb 0.74600000 0.75000000 -0.59500000 5.66960000 3.39000000 -5.37285000 + Pb 0.24600000 0.75000000 0.09500000 1.86960000 3.39000000 0.85785000 + Pb -0.74600000 0.25000000 0.59500000 -5.66960000 1.13000000 5.37285000 + Cl 0.15000000 0.25000000 -0.07000000 1.14000000 1.13000000 -0.63210000 + Cl 0.35000000 0.75000000 -0.57000000 2.66000000 3.39000000 -5.14710000 + Cl -0.15000000 0.75000000 0.07000000 -1.14000000 3.39000000 0.63210000 + Cl -0.35000000 0.25000000 0.57000000 -2.66000000 1.13000000 5.14710000 + Cl 0.05000000 0.25000000 0.33000000 0.38000000 1.13000000 2.97990000 + Cl 0.45000000 0.75000000 -0.17000000 3.42000000 3.39000000 -1.53510000 + Cl -0.05000000 0.75000000 -0.33000000 -0.38000000 3.39000000 -2.97990000 + Cl -0.45000000 0.25000000 0.17000000 -3.42000000 1.13000000 1.53510000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY mmm - &END - &END + CHECK_SYMMETRY mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_27_PbCl2 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_27_PtSn4.inp b/tests/QS/regtest-sym-3/c_27_PtSn4.inp index 40a6aa4dc9..1cf93e3342 100644 --- a/tests/QS/regtest-sym-3/c_27_PtSn4.inp +++ b/tests/QS/regtest-sym-3/c_27_PtSn4.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_27_PtSn4 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,35 +17,31 @@ &END DFT &SUBSYS &CELL -#Pt Sn_4 & Aba2 & C_{2v}^{17} & #41 & oC20 & D1_c (Pt Sn_4) & Pearson's Handbook Vol. IV - A 6.38000000 0.00000000 0.00000000 - B 0.00000000 3.20950000 -5.67850000 - C 0.00000000 3.20950000 5.67850000 + #Pt Sn_4 & Aba2 & C_{2v}^{17} & #41 & oC20 & D1_c (Pt Sn_4) & Pearson's Handbook Vol. IV + A 6.38000000 0.00000000 0.00000000 + B 0.00000000 3.20950000 -5.67850000 + C 0.00000000 3.20950000 5.67850000 &END CELL &COORD - SCALED -Pt 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.50000000 0.50000000 0.50000000 3.19000000 3.20950000 0.00000000 -Sn 0.17300000 0.20200000 0.45200000 1.10374000 2.09901300 1.41962500 -Sn -0.17300000 -0.45200000 -0.20200000 -1.10374000 -2.09901300 1.41962500 -Sn -0.32700000 0.04800000 0.29800000 -2.08626000 1.11048700 1.41962500 -Sn 0.32700000 -0.29800000 0.95200000 2.08626000 2.09901300 7.09812500 -Sn 0.32700000 0.29800000 0.04800000 2.08626000 1.11048700 -1.41962500 -Sn -0.32700000 -0.04800000 -0.29800000 -2.08626000 -1.11048700 -1.41962500 -Sn -0.17300000 0.45200000 0.20200000 -1.10374000 2.09901300 -1.41962500 -Sn 0.17300000 -0.20200000 -0.45200000 1.10374000 -2.09901300 -1.41962500 + SCALED + Pt 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Pt 0.50000000 0.50000000 0.50000000 3.19000000 3.20950000 0.00000000 + Sn 0.17300000 0.20200000 0.45200000 1.10374000 2.09901300 1.41962500 + Sn -0.17300000 -0.45200000 -0.20200000 -1.10374000 -2.09901300 1.41962500 + Sn -0.32700000 0.04800000 0.29800000 -2.08626000 1.11048700 1.41962500 + Sn 0.32700000 -0.29800000 0.95200000 2.08626000 2.09901300 7.09812500 + Sn 0.32700000 0.29800000 0.04800000 2.08626000 1.11048700 -1.41962500 + Sn -0.32700000 -0.04800000 -0.29800000 -2.08626000 -1.11048700 -1.41962500 + Sn -0.17300000 0.45200000 0.20200000 -1.10374000 2.09901300 -1.41962500 + Sn 0.17300000 -0.20200000 -0.45200000 1.10374000 -2.09901300 -1.41962500 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY mmm - &END - &END + CHECK_SYMMETRY mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_27_PtSn4 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_27_ReSi2.inp b/tests/QS/regtest-sym-3/c_27_ReSi2.inp index 5cea63b96c..649400d1df 100644 --- a/tests/QS/regtest-sym-3/c_27_ReSi2.inp +++ b/tests/QS/regtest-sym-3/c_27_ReSi2.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT c_27_ReSi2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -5,7 +10,7 @@ &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -13,28 +18,24 @@ &END DFT &SUBSYS &CELL -#Re Si_2 & Immm & D_{2h}^{25} & #71 & oI6 & Pearson's Handbook - A 3.12800000 0.00000000 0.00000000 - B 0.00000000 3.14400000 0.00000000 - C 1.56400000 1.57200000 3.83850000 + #Re Si_2 & Immm & D_{2h}^{25} & #71 & oI6 & Pearson's Handbook + A 3.12800000 0.00000000 0.00000000 + B 0.00000000 3.14400000 0.00000000 + C 1.56400000 1.57200000 3.83850000 &END CELL &COORD - SCALED -Re 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si -0.33900000 -0.33900000 0.67800000 0.00000000 0.00000000 2.60250300 -Si 0.33900000 0.33900000 -0.67800000 0.00000000 0.00000000 -2.60250300 + SCALED + Re 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Si -0.33900000 -0.33900000 0.67800000 0.00000000 0.00000000 2.60250300 + Si 0.33900000 0.33900000 -0.67800000 0.00000000 0.00000000 -2.60250300 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY mmm - &END - &END + CHECK_SYMMETRY mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_27_ReSi2 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_27_SSi2.inp b/tests/QS/regtest-sym-3/c_27_SSi2.inp index 6d83838daa..6d8bbfc3f8 100644 --- a/tests/QS/regtest-sym-3/c_27_SSi2.inp +++ b/tests/QS/regtest-sym-3/c_27_SSi2.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_27_SSi2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,31 +17,27 @@ &END DFT &SUBSYS &CELL -#S Si_2 & Ibam & D^{26}_{2h} & #72 & C42 & oI12 - A -4.77250000 2.78200000 2.77600000 - B 4.77250000 -2.78200000 2.77600000 - C 4.77250000 2.78200000 -2.77600000 + #S Si_2 & Ibam & D^{26}_{2h} & #72 & C42 & oI12 + A -4.77250000 2.78200000 2.77600000 + B 4.77250000 -2.78200000 2.77600000 + C 4.77250000 2.78200000 -2.77600000 &END CELL &COORD - SCALED -Si .25000000 .25000000 .00000000 .00000000 .00000000 1.38800000 -Si -.25000000 -.25000000 .00000000 .00000000 .00000000 -1.38800000 -S .20879996 .11820000 .32699996 1.12821900 1.16176300 .00000000 -S -.20879996 -.11820000 -.32699996 -1.12821900 -1.16176300 .00000000 -S .70879996 .38180000 .09059996 -1.12821900 1.16176300 2.77600000 -S .29120004 .61820000 -.09059996 1.12821900 -1.16176300 2.77600000 + SCALED + Si .25000000 .25000000 .00000000 .00000000 .00000000 1.38800000 + Si -.25000000 -.25000000 .00000000 .00000000 .00000000 -1.38800000 + S .20879996 .11820000 .32699996 1.12821900 1.16176300 .00000000 + S -.20879996 -.11820000 -.32699996 -1.12821900 -1.16176300 .00000000 + S .70879996 .38180000 .09059996 -1.12821900 1.16176300 2.77600000 + S .29120004 .61820000 -.09059996 1.12821900 -1.16176300 2.77600000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY mmm - &END - &END + CHECK_SYMMETRY mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_27_SSi2 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_27_Sb2O3.inp b/tests/QS/regtest-sym-3/c_27_Sb2O3.inp index 34d690196f..d89e708f0a 100644 --- a/tests/QS/regtest-sym-3/c_27_Sb2O3.inp +++ b/tests/QS/regtest-sym-3/c_27_Sb2O3.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_27_Sb2O3 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,45 +17,41 @@ &END DFT &SUBSYS &CELL -#Sb_2 O_3 & Pccn-D_{2h}^{10} #56 & oP20 & Villars and Calvert, Pearson's Handbook v. IV, p 4758 - A 4.91100000 0.00000000 0.00000000 - B 0.00000000 12.46400000 0.00000000 - C 0.00000000 0.00000000 5.41200000 + #Sb_2 O_3 & Pccn-D_{2h}^{10} #56 & oP20 & Villars and Calvert, Pearson's Handbook v. IV, p 4758 + A 4.91100000 0.00000000 0.00000000 + B 0.00000000 12.46400000 0.00000000 + C 0.00000000 0.00000000 5.41200000 &END CELL &COORD - SCALED -O 0.25000000 0.25000000 0.02290000 1.22775000 3.11600000 0.12393480 -O 0.75000000 0.75000000 0.47710000 3.68325000 9.34800000 2.58206520 -O 0.75000000 0.75000000 -0.02290000 3.68325000 9.34800000 -0.12393480 -O 0.25000000 0.25000000 0.52290000 1.22775000 3.11600000 2.82993480 -O 0.15200000 0.05910000 0.85540000 0.74647200 0.73662240 4.62942480 -O 0.34800000 0.44090000 0.85540000 1.70902800 5.49537760 4.62942480 -O -0.15200000 0.55910000 -0.35540000 -0.74647200 6.96862240 -1.92342480 -O 0.65200000 -0.05910000 -0.35540000 3.20197200 -0.73662240 -1.92342480 -O -0.15200000 -0.05910000 -0.85540000 -0.74647200 -0.73662240 -4.62942480 -O 0.65200000 0.55910000 -0.85540000 3.20197200 6.96862240 -4.62942480 -O 0.15200000 0.44090000 0.35540000 0.74647200 5.49537760 1.92342480 -O 0.34800000 0.05910000 0.35540000 1.70902800 0.73662240 1.92342480 -Sb 0.04149000 0.12745000 0.17845000 0.20375739 1.58853680 0.96577140 -Sb 0.45851000 0.37255000 0.17845000 2.25174261 4.64346320 0.96577140 -Sb -0.04149000 0.62745000 0.32155000 -0.20375739 7.82053680 1.74022860 -Sb 0.54149000 -0.12745000 0.32155000 2.65925739 -1.58853680 1.74022860 -Sb -0.04149000 -0.12745000 -0.17845000 -0.20375739 -1.58853680 -0.96577140 -Sb 0.54149000 0.62745000 -0.17845000 2.65925739 7.82053680 -0.96577140 -Sb 0.04149000 0.37255000 -0.32155000 0.20375739 4.64346320 -1.74022860 -Sb 0.45851000 0.12745000 -0.32155000 2.25174261 1.58853680 -1.74022860 + SCALED + O 0.25000000 0.25000000 0.02290000 1.22775000 3.11600000 0.12393480 + O 0.75000000 0.75000000 0.47710000 3.68325000 9.34800000 2.58206520 + O 0.75000000 0.75000000 -0.02290000 3.68325000 9.34800000 -0.12393480 + O 0.25000000 0.25000000 0.52290000 1.22775000 3.11600000 2.82993480 + O 0.15200000 0.05910000 0.85540000 0.74647200 0.73662240 4.62942480 + O 0.34800000 0.44090000 0.85540000 1.70902800 5.49537760 4.62942480 + O -0.15200000 0.55910000 -0.35540000 -0.74647200 6.96862240 -1.92342480 + O 0.65200000 -0.05910000 -0.35540000 3.20197200 -0.73662240 -1.92342480 + O -0.15200000 -0.05910000 -0.85540000 -0.74647200 -0.73662240 -4.62942480 + O 0.65200000 0.55910000 -0.85540000 3.20197200 6.96862240 -4.62942480 + O 0.15200000 0.44090000 0.35540000 0.74647200 5.49537760 1.92342480 + O 0.34800000 0.05910000 0.35540000 1.70902800 0.73662240 1.92342480 + Sb 0.04149000 0.12745000 0.17845000 0.20375739 1.58853680 0.96577140 + Sb 0.45851000 0.37255000 0.17845000 2.25174261 4.64346320 0.96577140 + Sb -0.04149000 0.62745000 0.32155000 -0.20375739 7.82053680 1.74022860 + Sb 0.54149000 -0.12745000 0.32155000 2.65925739 -1.58853680 1.74022860 + Sb -0.04149000 -0.12745000 -0.17845000 -0.20375739 -1.58853680 -0.96577140 + Sb 0.54149000 0.62745000 -0.17845000 2.65925739 7.82053680 -0.96577140 + Sb 0.04149000 0.37255000 -0.32155000 0.20375739 4.64346320 -1.74022860 + Sb 0.45851000 0.12745000 -0.32155000 2.25174261 1.58853680 -1.74022860 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY mmm - &END - &END + CHECK_SYMMETRY mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_27_Sb2O3 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_27_Sb2S3.inp b/tests/QS/regtest-sym-3/c_27_Sb2S3.inp index 5098c3838b..653239d4f4 100644 --- a/tests/QS/regtest-sym-3/c_27_Sb2S3.inp +++ b/tests/QS/regtest-sym-3/c_27_Sb2S3.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_27_Sb2S3 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,45 +17,41 @@ &END DFT &SUBSYS &CELL -#Sb_2 S_3 & D5_8 & oP20 & Pnma-D_{2h}^{16} #62 & Strukturbereicht III, p. 49 - A 11.28000000 0.00000000 0.00000000 - B 0.00000000 3.83000000 0.00000000 - C 0.00000000 0.00000000 11.20000000 + #Sb_2 S_3 & D5_8 & oP20 & Pnma-D_{2h}^{16} #62 & Strukturbereicht III, p. 49 + A 11.28000000 0.00000000 0.00000000 + B 0.00000000 3.83000000 0.00000000 + C 0.00000000 0.00000000 11.20000000 &END CELL &COORD - SCALED -Sb 0.03100000 0.25000000 0.32800000 0.34968000 0.95750000 3.67360000 -Sb 0.53100000 0.25000000 0.17200000 5.98968000 0.95750000 1.92640000 -Sb -0.03100000 -0.25000000 -0.32800000 -0.34968000 -0.95750000 -3.67360000 -Sb -0.53100000 -0.25000000 -0.17200000 -5.98968000 -0.95750000 -1.92640000 -Sb 0.35100000 0.25000000 0.53900000 3.95928000 0.95750000 6.03680000 -Sb 0.85100000 0.25000000 -0.03900000 9.59928000 0.95750000 -0.43680000 -Sb -0.35100000 -0.25000000 -0.53900000 -3.95928000 -0.95750000 -6.03680000 -Sb -0.85100000 -0.25000000 0.03900000 -9.59928000 -0.95750000 0.43680000 -S 0.04700000 0.25000000 0.88300000 0.53016000 0.95750000 9.88960000 -S 0.54700000 0.25000000 -0.38300000 6.17016000 0.95750000 -4.28960000 -S -0.04700000 -0.25000000 -0.88300000 -0.53016000 -0.95750000 -9.88960000 -S -0.54700000 -0.25000000 0.38300000 -6.17016000 -0.95750000 4.28960000 -S 0.89750000 0.25000000 0.56100000 10.12380000 0.95750000 6.28320000 -S 1.39750000 0.25000000 -0.06100000 15.76380000 0.95750000 -0.68320000 -S -0.89750000 -0.25000000 -0.56100000 -10.12380000 -0.95750000 -6.28320000 -S -1.39750000 -0.25000000 0.06100000 -15.76380000 -0.95750000 0.68320000 -S 0.20800000 0.25000000 0.19400000 2.34624000 0.95750000 2.17280000 -S 0.70800000 0.25000000 0.30600000 7.98624000 0.95750000 3.42720000 -S -0.20800000 -0.25000000 -0.19400000 -2.34624000 -0.95750000 -2.17280000 -S -0.70800000 -0.25000000 -0.30600000 -7.98624000 -0.95750000 -3.42720000 + SCALED + Sb 0.03100000 0.25000000 0.32800000 0.34968000 0.95750000 3.67360000 + Sb 0.53100000 0.25000000 0.17200000 5.98968000 0.95750000 1.92640000 + Sb -0.03100000 -0.25000000 -0.32800000 -0.34968000 -0.95750000 -3.67360000 + Sb -0.53100000 -0.25000000 -0.17200000 -5.98968000 -0.95750000 -1.92640000 + Sb 0.35100000 0.25000000 0.53900000 3.95928000 0.95750000 6.03680000 + Sb 0.85100000 0.25000000 -0.03900000 9.59928000 0.95750000 -0.43680000 + Sb -0.35100000 -0.25000000 -0.53900000 -3.95928000 -0.95750000 -6.03680000 + Sb -0.85100000 -0.25000000 0.03900000 -9.59928000 -0.95750000 0.43680000 + S 0.04700000 0.25000000 0.88300000 0.53016000 0.95750000 9.88960000 + S 0.54700000 0.25000000 -0.38300000 6.17016000 0.95750000 -4.28960000 + S -0.04700000 -0.25000000 -0.88300000 -0.53016000 -0.95750000 -9.88960000 + S -0.54700000 -0.25000000 0.38300000 -6.17016000 -0.95750000 4.28960000 + S 0.89750000 0.25000000 0.56100000 10.12380000 0.95750000 6.28320000 + S 1.39750000 0.25000000 -0.06100000 15.76380000 0.95750000 -0.68320000 + S -0.89750000 -0.25000000 -0.56100000 -10.12380000 -0.95750000 -6.28320000 + S -1.39750000 -0.25000000 0.06100000 -15.76380000 -0.95750000 0.68320000 + S 0.20800000 0.25000000 0.19400000 2.34624000 0.95750000 2.17280000 + S 0.70800000 0.25000000 0.30600000 7.98624000 0.95750000 3.42720000 + S -0.20800000 -0.25000000 -0.19400000 -2.34624000 -0.95750000 -2.17280000 + S -0.70800000 -0.25000000 -0.30600000 -7.98624000 -0.95750000 -3.42720000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY mmm - &END - &END + CHECK_SYMMETRY mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_27_Sb2S3 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_27_SnS.inp b/tests/QS/regtest-sym-3/c_27_SnS.inp index ff180b47f5..053e81d8e0 100644 --- a/tests/QS/regtest-sym-3/c_27_SnS.inp +++ b/tests/QS/regtest-sym-3/c_27_SnS.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_27_SnS + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,33 +17,29 @@ &END DFT &SUBSYS &CELL -#SnS & Pnma-D_{2h}^{16} #62 & B29 & oP8 & Strukturbericht III, pp. 14-15 - A 11.18000000 0.00000000 0.00000000 - B 0.00000000 3.98000000 0.00000000 - C 0.00000000 0.00000000 4.33000000 + #SnS & Pnma-D_{2h}^{16} #62 & B29 & oP8 & Strukturbericht III, pp. 14-15 + A 11.18000000 0.00000000 0.00000000 + B 0.00000000 3.98000000 0.00000000 + C 0.00000000 0.00000000 4.33000000 &END CELL &COORD - SCALED -Sn 0.11800000 0.25000000 0.11500000 1.31924000 0.99500000 0.49795000 -Sn 0.38200000 0.75000000 0.61500000 4.27076000 2.98500000 2.66295000 -Sn -0.11800000 0.75000000 -0.11500000 -1.31924000 2.98500000 -0.49795000 -Sn 0.61800000 0.25000000 0.38500000 6.90924000 0.99500000 1.66705000 -S -0.15000000 0.25000000 0.47800000 -1.67700000 0.99500000 2.06974000 -S 0.65000000 0.75000000 -0.02200000 7.26700000 2.98500000 -0.09526000 -S 0.15000000 0.75000000 0.52200000 1.67700000 2.98500000 2.26026000 -S 0.35000000 0.25000000 0.02200000 3.91300000 0.99500000 0.09526000 + SCALED + Sn 0.11800000 0.25000000 0.11500000 1.31924000 0.99500000 0.49795000 + Sn 0.38200000 0.75000000 0.61500000 4.27076000 2.98500000 2.66295000 + Sn -0.11800000 0.75000000 -0.11500000 -1.31924000 2.98500000 -0.49795000 + Sn 0.61800000 0.25000000 0.38500000 6.90924000 0.99500000 1.66705000 + S -0.15000000 0.25000000 0.47800000 -1.67700000 0.99500000 2.06974000 + S 0.65000000 0.75000000 -0.02200000 7.26700000 2.98500000 -0.09526000 + S 0.15000000 0.75000000 0.52200000 1.67700000 2.98500000 2.26026000 + S 0.35000000 0.25000000 0.02200000 3.91300000 0.99500000 0.09526000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY mmm - &END - &END + CHECK_SYMMETRY mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_27_SnS - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_27_TiO2.inp b/tests/QS/regtest-sym-3/c_27_TiO2.inp index 2072cebebb..49753a8477 100644 --- a/tests/QS/regtest-sym-3/c_27_TiO2.inp +++ b/tests/QS/regtest-sym-3/c_27_TiO2.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_27_TiO2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,46 +17,42 @@ &END DFT &SUBSYS &CELL -#TiO_2 (Brookite) & Pbca (#61, D^{15}_{2h}) & C21 & oP24 & Strukturbericht II, 14 - A 9.16000000 0.00000000 0.00000000 - B 0.00000000 5.43000000 0.00000000 - C 0.00000000 0.00000000 5.13000000 + #TiO_2 (Brookite) & Pbca (#61, D^{15}_{2h}) & C21 & oP24 & Strukturbericht II, 14 + A 9.16000000 0.00000000 0.00000000 + B 0.00000000 5.43000000 0.00000000 + C 0.00000000 0.00000000 5.13000000 &END CELL &COORD - SCALED -Ti 0.12000000 0.11000000 -0.12000000 1.09920000 0.59730000 -0.61560000 -Ti 0.62000000 0.39000000 0.12000000 5.67920000 2.11770000 0.61560000 -Ti -0.12000000 0.61000000 0.62000000 -1.09920000 3.31230000 3.18060000 -Ti 0.38000000 -0.11000000 0.38000000 3.48080000 -0.59730000 1.94940000 -Ti -0.12000000 -0.11000000 0.12000000 -1.09920000 -0.59730000 0.61560000 -Ti 0.38000000 0.61000000 -0.12000000 3.48080000 3.31230000 -0.61560000 -Ti 0.12000000 0.39000000 0.38000000 1.09920000 2.11770000 1.94940000 -Ti 0.62000000 0.11000000 0.62000000 5.67920000 0.59730000 3.18060000 -O 0.01000000 0.15000000 0.18000000 0.09160000 0.81450000 0.92340000 -O 0.51000000 0.35000000 -0.18000000 4.67160000 1.90050000 -0.92340000 -O -0.01000000 0.65000000 0.32000000 -0.09160000 3.52950000 1.64160000 -O 0.49000000 -0.15000000 0.68000000 4.48840000 -0.81450000 3.48840000 -O -0.01000000 -0.15000000 -0.18000000 -0.09160000 -0.81450000 -0.92340000 -O 0.49000000 0.65000000 0.18000000 4.48840000 3.52950000 0.92340000 -O 0.01000000 0.35000000 0.68000000 0.09160000 1.90050000 3.48840000 -O 0.51000000 0.15000000 0.32000000 4.67160000 0.81450000 1.64160000 -O 0.23000000 0.10000000 -0.46000000 2.10680000 0.54300000 -2.35980000 -O 0.73000000 0.40000000 0.46000000 6.68680000 2.17200000 2.35980000 -O -0.23000000 0.60000000 0.96000000 -2.10680000 3.25800000 4.92480000 -O 0.27000000 -0.10000000 0.04000000 2.47320000 -0.54300000 0.20520000 -O -0.23000000 -0.10000000 0.46000000 -2.10680000 -0.54300000 2.35980000 -O 0.27000000 0.60000000 -0.46000000 2.47320000 3.25800000 -2.35980000 -O 0.23000000 0.40000000 0.04000000 2.10680000 2.17200000 0.20520000 -O 0.73000000 0.10000000 0.96000000 6.68680000 0.54300000 4.92480000 + SCALED + Ti 0.12000000 0.11000000 -0.12000000 1.09920000 0.59730000 -0.61560000 + Ti 0.62000000 0.39000000 0.12000000 5.67920000 2.11770000 0.61560000 + Ti -0.12000000 0.61000000 0.62000000 -1.09920000 3.31230000 3.18060000 + Ti 0.38000000 -0.11000000 0.38000000 3.48080000 -0.59730000 1.94940000 + Ti -0.12000000 -0.11000000 0.12000000 -1.09920000 -0.59730000 0.61560000 + Ti 0.38000000 0.61000000 -0.12000000 3.48080000 3.31230000 -0.61560000 + Ti 0.12000000 0.39000000 0.38000000 1.09920000 2.11770000 1.94940000 + Ti 0.62000000 0.11000000 0.62000000 5.67920000 0.59730000 3.18060000 + O 0.01000000 0.15000000 0.18000000 0.09160000 0.81450000 0.92340000 + O 0.51000000 0.35000000 -0.18000000 4.67160000 1.90050000 -0.92340000 + O -0.01000000 0.65000000 0.32000000 -0.09160000 3.52950000 1.64160000 + O 0.49000000 -0.15000000 0.68000000 4.48840000 -0.81450000 3.48840000 + O -0.01000000 -0.15000000 -0.18000000 -0.09160000 -0.81450000 -0.92340000 + O 0.49000000 0.65000000 0.18000000 4.48840000 3.52950000 0.92340000 + O 0.01000000 0.35000000 0.68000000 0.09160000 1.90050000 3.48840000 + O 0.51000000 0.15000000 0.32000000 4.67160000 0.81450000 1.64160000 + O 0.23000000 0.10000000 -0.46000000 2.10680000 0.54300000 -2.35980000 + O 0.73000000 0.40000000 0.46000000 6.68680000 2.17200000 2.35980000 + O -0.23000000 0.60000000 0.96000000 -2.10680000 3.25800000 4.92480000 + O 0.27000000 -0.10000000 0.04000000 2.47320000 -0.54300000 0.20520000 + O -0.23000000 -0.10000000 0.46000000 -2.10680000 -0.54300000 2.35980000 + O 0.27000000 0.60000000 -0.46000000 2.47320000 3.25800000 -2.35980000 + O 0.23000000 0.40000000 0.04000000 2.10680000 2.17200000 0.20520000 + O 0.73000000 0.10000000 0.96000000 6.68680000 0.54300000 4.92480000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY mmm - &END - &END + CHECK_SYMMETRY mmm + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_27_TiO2 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_27_TiS2.inp b/tests/QS/regtest-sym-3/c_27_TiS2.inp index b6432ae158..a3f1f82acb 100644 --- a/tests/QS/regtest-sym-3/c_27_TiS2.inp +++ b/tests/QS/regtest-sym-3/c_27_TiS2.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_27_TiS2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,31 +17,27 @@ &END DFT &SUBSYS &CELL -#Si_2 Ti & Fddd & #70 & oF24 & C54 - A .00000000 2.40000000 4.27525000 - B 4.13355000 .00000000 4.27525000 - C 4.13355000 2.40000000 .00000000 + #Si_2 Ti & Fddd & #70 & oF24 & C54 + A .00000000 2.40000000 4.27525000 + B 4.13355000 .00000000 4.27525000 + C 4.13355000 2.40000000 .00000000 &END CELL &COORD - SCALED -Ti .12500000 .12499988 .12500000 1.03338700 .60000000 1.06881200 -Ti -.12500000 -.12499988 -.12500000 -1.03338700 -.60000000 -1.06881200 -Si -.21150010 .46149998 .46150010 3.81526700 .60000000 1.06881200 -Si .21150010 -.46149998 -.46150010 -3.81526700 -.60000000 -1.06881200 -Si -.46149998 .21150010 .21149998 1.74849200 -.60000000 -1.06881200 -Si .46149998 -.21150010 -.21149998 -1.74849200 .60000000 1.06881200 + SCALED + Ti .12500000 .12499988 .12500000 1.03338700 .60000000 1.06881200 + Ti -.12500000 -.12499988 -.12500000 -1.03338700 -.60000000 -1.06881200 + Si -.21150010 .46149998 .46150010 3.81526700 .60000000 1.06881200 + Si .21150010 -.46149998 -.46150010 -3.81526700 -.60000000 -1.06881200 + Si -.46149998 .21150010 .21149998 1.74849200 -.60000000 -1.06881200 + Si .46149998 -.21150010 -.21149998 -1.74849200 .60000000 1.06881200 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY mmm - &END - &END + CHECK_SYMMETRY mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_27_TiS2 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_27_TlF.inp b/tests/QS/regtest-sym-3/c_27_TlF.inp index 0768a6658c..5e08d59120 100644 --- a/tests/QS/regtest-sym-3/c_27_TlF.inp +++ b/tests/QS/regtest-sym-3/c_27_TlF.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_27_TlF + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,27 +17,23 @@ &END DFT &SUBSYS &CELL -#B24 & FTl & oF8 & Fmmm - D_{2h}^{23} (#69) - A 0.00000000 2.74750000 3.04000000 - B 2.59000000 0.00000000 3.04000000 - C 2.59000000 2.74750000 0.00000000 + #B24 & FTl & oF8 & Fmmm - D_{2h}^{23} (#69) + A 0.00000000 2.74750000 3.04000000 + B 2.59000000 0.00000000 3.04000000 + C 2.59000000 2.74750000 0.00000000 &END CELL &COORD - SCALED -Tl 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -F 0.50000000 0.50000000 -0.50000000 0.00000000 0.00000000 3.04000000 + SCALED + Tl 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + F 0.50000000 0.50000000 -0.50000000 0.00000000 0.00000000 3.04000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY mmm - &END - &END + CHECK_SYMMETRY mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_27_TlF - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_27_gPu.inp b/tests/QS/regtest-sym-3/c_27_gPu.inp index 5f10f99407..ead98f8c52 100644 --- a/tests/QS/regtest-sym-3/c_27_gPu.inp +++ b/tests/QS/regtest-sym-3/c_27_gPu.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_27_gPu + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,28 +17,24 @@ &END DFT &SUBSYS &CELL -#gamma-Pu & Fddd-D_{2h}^{24} #70 & oF8 & Donohue, Elements, pp. 164-5 - A 0.00000000 2.88410000 5.08100000 - B 1.57935000 0.00000000 5.08100000 - C 1.57935000 2.88410000 0.00000000 + #gamma-Pu & Fddd-D_{2h}^{24} #70 & oF8 & Donohue, Elements, pp. 164-5 + A 0.00000000 2.88410000 5.08100000 + B 1.57935000 0.00000000 5.08100000 + C 1.57935000 2.88410000 0.00000000 &END CELL &COORD - SCALED -#replace Pu by Ti -Ti 0.12500000 0.12500000 0.12500000 0.39483750 0.72102500 1.27025000 -Ti -0.12500000 -0.12500000 -0.12500000 -0.39483750 -0.72102500 -1.27025000 + SCALED + #replace Pu by Ti + Ti 0.12500000 0.12500000 0.12500000 0.39483750 0.72102500 1.27025000 + Ti -0.12500000 -0.12500000 -0.12500000 -0.39483750 -0.72102500 -1.27025000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY mmm - &END - &END + CHECK_SYMMETRY mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_27_gPu - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_27_sGa.inp b/tests/QS/regtest-sym-3/c_27_sGa.inp index 2a5023c851..917bb1ce43 100644 --- a/tests/QS/regtest-sym-3/c_27_sGa.inp +++ b/tests/QS/regtest-sym-3/c_27_sGa.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_27_sGa + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,29 +17,25 @@ &END DFT &SUBSYS &CELL -#alpha Ga & Cmca-D_{2h}^{18} #64 & oC8 & A11 & Villars and Calvert, Pearson's Handbook III, 3423 - A 2.25995000 -3.83015000 .00000000 - B 2.25995000 3.83015000 .00000000 - C .00000000 .00000000 4.52590000 + #alpha Ga & Cmca-D_{2h}^{18} #64 & oC8 & A11 & Villars and Calvert, Pearson's Handbook III, 3423 + A 2.25995000 -3.83015000 .00000000 + B 2.25995000 3.83015000 .00000000 + C .00000000 .00000000 4.52590000 &END CELL &COORD - SCALED -Ga -.15490000 .15490000 .08100000 .00000000 1.18658047 .36659790 -Ga .15490000 -.15490000 -.08100000 .00000000 -1.18658047 -.36659790 -Ga -.65490000 .65490000 .41900000 .00000000 5.01673047 1.89635210 -Ga -.34510000 .34510000 .58100000 .00000000 2.64356953 2.62954790 + SCALED + Ga -.15490000 .15490000 .08100000 .00000000 1.18658047 .36659790 + Ga .15490000 -.15490000 -.08100000 .00000000 -1.18658047 -.36659790 + Ga -.65490000 .65490000 .41900000 .00000000 5.01673047 1.89635210 + Ga -.34510000 .34510000 .58100000 .00000000 2.64356953 2.62954790 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY mmm - &END - &END + CHECK_SYMMETRY mmm + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_27_sGa - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_28_CO.inp b/tests/QS/regtest-sym-3/c_28_CO.inp index 91b9a842ac..32c4f77be3 100644 --- a/tests/QS/regtest-sym-3/c_28_CO.inp +++ b/tests/QS/regtest-sym-3/c_28_CO.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_28_CO + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,33 +17,29 @@ &END DFT &SUBSYS &CELL -#CO & P2_1 3 (#198, T^4) & B21 & cF8 - A 5.63000000 0.00000000 0.00000000 - B 0.00000000 5.63000000 0.00000000 - C 0.00000000 0.00000000 5.63000000 + #CO & P2_1 3 (#198, T^4) & B21 & cF8 + A 5.63000000 0.00000000 0.00000000 + B 0.00000000 5.63000000 0.00000000 + C 0.00000000 0.00000000 5.63000000 &END CELL &COORD - SCALED -C 0.06000000 0.06000000 0.06000000 0.33780000 0.33780000 0.33780000 -C 0.56000000 0.44000000 -0.06000000 3.15280000 2.47720000 -0.33780000 -C -0.06000000 0.56000000 0.44000000 -0.33780000 3.15280000 2.47720000 -C 0.44000000 -0.06000000 0.56000000 2.47720000 -0.33780000 3.15280000 -O -0.04000000 -0.04000000 -0.04000000 -0.22520000 -0.22520000 -0.22520000 -O 0.46000000 0.54000000 0.04000000 2.58980000 3.04020000 0.22520000 -O 0.04000000 0.46000000 0.54000000 0.22520000 2.58980000 3.04020000 -O 0.54000000 0.04000000 0.46000000 3.04020000 0.22520000 2.58980000 + SCALED + C 0.06000000 0.06000000 0.06000000 0.33780000 0.33780000 0.33780000 + C 0.56000000 0.44000000 -0.06000000 3.15280000 2.47720000 -0.33780000 + C -0.06000000 0.56000000 0.44000000 -0.33780000 3.15280000 2.47720000 + C 0.44000000 -0.06000000 0.56000000 2.47720000 -0.33780000 3.15280000 + O -0.04000000 -0.04000000 -0.04000000 -0.22520000 -0.22520000 -0.22520000 + O 0.46000000 0.54000000 0.04000000 2.58980000 3.04020000 0.22520000 + O 0.04000000 0.46000000 0.54000000 0.22520000 2.58980000 3.04020000 + O 0.54000000 0.04000000 0.46000000 3.04020000 0.22520000 2.58980000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 23 - &END - &END + CHECK_SYMMETRY 23 + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_28_CO - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_28_CoU.inp b/tests/QS/regtest-sym-3/c_28_CoU.inp index d6e36d8d46..626b8fa07d 100644 --- a/tests/QS/regtest-sym-3/c_28_CoU.inp +++ b/tests/QS/regtest-sym-3/c_28_CoU.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_28_CoU + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,34 +17,30 @@ &END DFT &SUBSYS &CELL -#CoU & I2_13 & T^5 & #199 & cI16 & B_a - A -3.17785000 3.17785000 3.17785000 - B 3.17785000 -3.17785000 3.17785000 - C 3.17785000 3.17785000 -3.17785000 + #CoU & I2_13 & T^5 & #199 & cI16 & B_a + A -3.17785000 3.17785000 3.17785000 + B 3.17785000 -3.17785000 3.17785000 + C 3.17785000 3.17785000 -3.17785000 &END CELL &COORD - SCALED -#replace U by Ga -Co 0.58800000 0.58800000 0.58800000 1.86857580 1.86857580 1.86857580 -Co 0.50000000 0.00000000 -0.08800000 -1.86857580 1.30927420 1.86857580 -Co 0.00000000 -0.08800000 0.50000000 1.30927420 1.86857580 -1.86857580 -Co -0.08800000 0.50000000 0.00000000 1.86857580 -1.86857580 1.30927420 -Ga 0.06940000 0.06940000 0.06940000 0.22054279 0.22054279 0.22054279 -Ga 0.50000000 0.00000000 0.43060000 -0.22054279 2.95730721 0.22054279 -Ga 0.00000000 0.43060000 0.50000000 2.95730721 0.22054279 -0.22054279 -Ga 0.43060000 0.50000000 0.00000000 0.22054279 -0.22054279 2.95730721 + SCALED + #replace U by Ga + Co 0.58800000 0.58800000 0.58800000 1.86857580 1.86857580 1.86857580 + Co 0.50000000 0.00000000 -0.08800000 -1.86857580 1.30927420 1.86857580 + Co 0.00000000 -0.08800000 0.50000000 1.30927420 1.86857580 -1.86857580 + Co -0.08800000 0.50000000 0.00000000 1.86857580 -1.86857580 1.30927420 + Ga 0.06940000 0.06940000 0.06940000 0.22054279 0.22054279 0.22054279 + Ga 0.50000000 0.00000000 0.43060000 -0.22054279 2.95730721 0.22054279 + Ga 0.00000000 0.43060000 0.50000000 2.95730721 0.22054279 -0.22054279 + Ga 0.43060000 0.50000000 0.00000000 0.22054279 -0.22054279 2.95730721 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 23 - &END - &END + CHECK_SYMMETRY 23 + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_28_CoU - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_28_CuPt.inp b/tests/QS/regtest-sym-3/c_28_CuPt.inp index 9f42841c38..5095860f75 100644 --- a/tests/QS/regtest-sym-3/c_28_CuPt.inp +++ b/tests/QS/regtest-sym-3/c_28_CuPt.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT c_28_CuPt + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -5,7 +10,7 @@ &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -13,27 +18,23 @@ &END DFT &SUBSYS &CELL -#CuPt & R(-3)m (#167) & hR32 & L1_1 - A 3.70000000 1.80000000 1.80000000 - B 1.80000000 3.70000000 1.80000000 - C 1.80000000 1.80000000 3.70000000 + #CuPt & R(-3)m (#167) & hR32 & L1_1 + A 3.70000000 1.80000000 1.80000000 + B 1.80000000 3.70000000 1.80000000 + C 1.80000000 1.80000000 3.70000000 &END CELL &COORD - SCALED -Cu .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -Pt .50000000 .50000000 .50000000 3.65000000 3.65000000 3.65000000 + SCALED + Cu .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 + Pt .50000000 .50000000 .50000000 3.65000000 3.65000000 3.65000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 23 - &END - &END + CHECK_SYMMETRY 23 + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_28_CuPt - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_28_Ga4Ni.inp b/tests/QS/regtest-sym-3/c_28_Ga4Ni.inp index 3472e12f59..27c3987f77 100644 --- a/tests/QS/regtest-sym-3/c_28_Ga4Ni.inp +++ b/tests/QS/regtest-sym-3/c_28_Ga4Ni.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_28_Ga4Ni + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,45 +17,41 @@ &END DFT &SUBSYS &CELL -#Ga_4 Ni & I23-T^3 #197 & cI40 & Pearson's Handbook - A -4.21475000 4.21475000 4.21475000 - B 4.21475000 -4.21475000 4.21475000 - C 4.21475000 4.21475000 -4.21475000 + #Ga_4 Ni & I23-T^3 #197 & cI40 & Pearson's Handbook + A -4.21475000 4.21475000 4.21475000 + B 4.21475000 -4.21475000 4.21475000 + C 4.21475000 4.21475000 -4.21475000 &END CELL &COORD - SCALED -Ga 0.33360000 0.33360000 0.33360000 1.40604060 1.40604060 1.40604060 -Ga 0.00000000 0.00000000 -0.33360000 -1.40604060 -1.40604060 1.40604060 -Ga 0.00000000 -0.33360000 0.00000000 -1.40604060 1.40604060 -1.40604060 -Ga -0.33360000 0.00000000 0.00000000 1.40604060 -1.40604060 -1.40604060 -Ni 0.66900000 0.66900000 0.66900000 2.81966775 2.81966775 2.81966775 -Ni 0.00000000 0.00000000 -0.66900000 -2.81966775 -2.81966775 2.81966775 -Ni 0.00000000 -0.66900000 0.00000000 -2.81966775 2.81966775 -2.81966775 -Ni -0.66900000 0.00000000 0.00000000 2.81966775 -2.81966775 -2.81966775 -Ga 0.00000000 0.35240000 0.35240000 2.97055580 0.00000000 0.00000000 -Ga 0.00000000 -0.35240000 -0.35240000 -2.97055580 0.00000000 0.00000000 -Ga 0.35240000 0.00000000 0.35240000 0.00000000 2.97055580 0.00000000 -Ga -0.35240000 0.00000000 -0.35240000 0.00000000 -2.97055580 0.00000000 -Ga 0.35240000 0.35240000 0.00000000 0.00000000 0.00000000 2.97055580 -Ga -0.35240000 -0.35240000 0.00000000 0.00000000 0.00000000 -2.97055580 -Ga 0.50000000 0.25180000 0.75180000 2.12254810 4.21475000 0.00000000 -Ga 0.50000000 -0.25180000 0.24820000 -2.12254810 4.21475000 0.00000000 -Ga 0.75180000 0.50000000 0.25180000 0.00000000 2.12254810 4.21475000 -Ga 0.24820000 0.50000000 -0.25180000 0.00000000 -2.12254810 4.21475000 -Ga 0.25180000 0.75180000 0.50000000 4.21475000 0.00000000 2.12254810 -Ga -0.25180000 0.24820000 0.50000000 4.21475000 0.00000000 -2.12254810 + SCALED + Ga 0.33360000 0.33360000 0.33360000 1.40604060 1.40604060 1.40604060 + Ga 0.00000000 0.00000000 -0.33360000 -1.40604060 -1.40604060 1.40604060 + Ga 0.00000000 -0.33360000 0.00000000 -1.40604060 1.40604060 -1.40604060 + Ga -0.33360000 0.00000000 0.00000000 1.40604060 -1.40604060 -1.40604060 + Ni 0.66900000 0.66900000 0.66900000 2.81966775 2.81966775 2.81966775 + Ni 0.00000000 0.00000000 -0.66900000 -2.81966775 -2.81966775 2.81966775 + Ni 0.00000000 -0.66900000 0.00000000 -2.81966775 2.81966775 -2.81966775 + Ni -0.66900000 0.00000000 0.00000000 2.81966775 -2.81966775 -2.81966775 + Ga 0.00000000 0.35240000 0.35240000 2.97055580 0.00000000 0.00000000 + Ga 0.00000000 -0.35240000 -0.35240000 -2.97055580 0.00000000 0.00000000 + Ga 0.35240000 0.00000000 0.35240000 0.00000000 2.97055580 0.00000000 + Ga -0.35240000 0.00000000 -0.35240000 0.00000000 -2.97055580 0.00000000 + Ga 0.35240000 0.35240000 0.00000000 0.00000000 0.00000000 2.97055580 + Ga -0.35240000 -0.35240000 0.00000000 0.00000000 0.00000000 -2.97055580 + Ga 0.50000000 0.25180000 0.75180000 2.12254810 4.21475000 0.00000000 + Ga 0.50000000 -0.25180000 0.24820000 -2.12254810 4.21475000 0.00000000 + Ga 0.75180000 0.50000000 0.25180000 0.00000000 2.12254810 4.21475000 + Ga 0.24820000 0.50000000 -0.25180000 0.00000000 -2.12254810 4.21475000 + Ga 0.25180000 0.75180000 0.50000000 4.21475000 0.00000000 2.12254810 + Ga -0.25180000 0.24820000 0.50000000 4.21475000 0.00000000 -2.12254810 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 23 - &END - &END + CHECK_SYMMETRY 23 + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_28_Ga4Ni - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_28_NH3.inp b/tests/QS/regtest-sym-3/c_28_NH3.inp index 942890a864..66c6d8d432 100644 --- a/tests/QS/regtest-sym-3/c_28_NH3.inp +++ b/tests/QS/regtest-sym-3/c_28_NH3.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_28_NH3 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,41 +17,37 @@ &END DFT &SUBSYS &CELL -#NH_3 & P 2_1 3-T^4 #198 & cP16 & ND_3 data from Wyckoff Vol II. pp. 117-9 - A 5.09100000 0.00000000 0.00000000 - B 0.00000000 5.09100000 0.00000000 - C 0.00000000 0.00000000 5.09100000 + #NH_3 & P 2_1 3-T^4 #198 & cP16 & ND_3 data from Wyckoff Vol II. pp. 117-9 + A 5.09100000 0.00000000 0.00000000 + B 0.00000000 5.09100000 0.00000000 + C 0.00000000 0.00000000 5.09100000 &END CELL &COORD - SCALED -N 0.21700000 0.21700000 0.21700000 1.10474700 1.10474700 1.10474700 -N 0.71700000 0.28300000 -0.21700000 3.65024700 1.44075300 -1.10474700 -N -0.21700000 0.71700000 0.28300000 -1.10474700 3.65024700 1.44075300 -N 0.28300000 -0.21700000 0.71700000 1.44075300 -1.10474700 3.65024700 -H 0.37400000 0.26320000 0.10940000 1.90403400 1.33995120 0.55695540 -H 0.87400000 0.23680000 -0.10940000 4.44953400 1.20554880 -0.55695540 -H -0.37400000 0.76320000 0.39060000 -1.90403400 3.88545120 1.98854460 -H 0.12600000 -0.26320000 0.60940000 0.64146600 -1.33995120 3.10245540 -H 0.10940000 0.37400000 0.26320000 0.55695540 1.90403400 1.33995120 -H 0.60940000 0.12600000 -0.26320000 3.10245540 0.64146600 -1.33995120 -H -0.10940000 0.87400000 0.23680000 -0.55695540 4.44953400 1.20554880 -H 0.39060000 -0.37400000 0.76320000 1.98854460 -1.90403400 3.88545120 -H 0.26320000 0.10940000 0.37400000 1.33995120 0.55695540 1.90403400 -H 0.76320000 0.39060000 -0.37400000 3.88545120 1.98854460 -1.90403400 -H -0.26320000 0.60940000 0.12600000 -1.33995120 3.10245540 0.64146600 -H 0.23680000 -0.10940000 0.87400000 1.20554880 -0.55695540 4.44953400 + SCALED + N 0.21700000 0.21700000 0.21700000 1.10474700 1.10474700 1.10474700 + N 0.71700000 0.28300000 -0.21700000 3.65024700 1.44075300 -1.10474700 + N -0.21700000 0.71700000 0.28300000 -1.10474700 3.65024700 1.44075300 + N 0.28300000 -0.21700000 0.71700000 1.44075300 -1.10474700 3.65024700 + H 0.37400000 0.26320000 0.10940000 1.90403400 1.33995120 0.55695540 + H 0.87400000 0.23680000 -0.10940000 4.44953400 1.20554880 -0.55695540 + H -0.37400000 0.76320000 0.39060000 -1.90403400 3.88545120 1.98854460 + H 0.12600000 -0.26320000 0.60940000 0.64146600 -1.33995120 3.10245540 + H 0.10940000 0.37400000 0.26320000 0.55695540 1.90403400 1.33995120 + H 0.60940000 0.12600000 -0.26320000 3.10245540 0.64146600 -1.33995120 + H -0.10940000 0.87400000 0.23680000 -0.55695540 4.44953400 1.20554880 + H 0.39060000 -0.37400000 0.76320000 1.98854460 -1.90403400 3.88545120 + H 0.26320000 0.10940000 0.37400000 1.33995120 0.55695540 1.90403400 + H 0.76320000 0.39060000 -0.37400000 3.88545120 1.98854460 -1.90403400 + H -0.26320000 0.60940000 0.12600000 -1.33995120 3.10245540 0.64146600 + H 0.23680000 -0.10940000 0.87400000 1.20554880 -0.55695540 4.44953400 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 23 - &END - &END + CHECK_SYMMETRY 23 + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_28_NH3 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_28_NiSSb.inp b/tests/QS/regtest-sym-3/c_28_NiSSb.inp index 6a105252e8..13cd26f19e 100644 --- a/tests/QS/regtest-sym-3/c_28_NiSSb.inp +++ b/tests/QS/regtest-sym-3/c_28_NiSSb.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_28_NiSSb + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,37 +17,33 @@ &END DFT &SUBSYS &CELL -#NiSSb & P2_1 3 #198 T^4 & cP12 & F0_1 & Pearson's Handbook - A 5.88100000 0.00000000 0.00000000 - B 0.00000000 5.88100000 0.00000000 - C 0.00000000 0.00000000 5.88100000 + #NiSSb & P2_1 3 #198 T^4 & cP12 & F0_1 & Pearson's Handbook + A 5.88100000 0.00000000 0.00000000 + B 0.00000000 5.88100000 0.00000000 + C 0.00000000 0.00000000 5.88100000 &END CELL &COORD - SCALED -Ni -0.02400000 -0.02400000 -0.02400000 -0.14114400 -0.14114400 -0.14114400 -Ni -0.47600000 0.02400000 0.47600000 -2.79935600 0.14114400 2.79935600 -Ni 0.02400000 0.47600000 -0.47600000 0.14114400 2.79935600 -2.79935600 -Ni 0.47600000 -0.47600000 0.02400000 2.79935600 -2.79935600 0.14114400 -S 0.39000000 0.39000000 0.39000000 2.29359000 2.29359000 2.29359000 -S 0.11000000 -0.39000000 -0.11000000 0.64691000 -2.29359000 -0.64691000 -S -0.39000000 -0.11000000 0.11000000 -2.29359000 -0.64691000 0.64691000 -S -0.11000000 0.11000000 -0.39000000 -0.64691000 0.64691000 -2.29359000 -Sb -0.37500000 -0.37500000 -0.37500000 -2.20537500 -2.20537500 -2.20537500 -Sb -0.12500000 0.37500000 0.12500000 -0.73512500 2.20537500 0.73512500 -Sb 0.37500000 0.12500000 -0.12500000 2.20537500 0.73512500 -0.73512500 -Sb 0.12500000 -0.12500000 0.37500000 0.73512500 -0.73512500 2.20537500 + SCALED + Ni -0.02400000 -0.02400000 -0.02400000 -0.14114400 -0.14114400 -0.14114400 + Ni -0.47600000 0.02400000 0.47600000 -2.79935600 0.14114400 2.79935600 + Ni 0.02400000 0.47600000 -0.47600000 0.14114400 2.79935600 -2.79935600 + Ni 0.47600000 -0.47600000 0.02400000 2.79935600 -2.79935600 0.14114400 + S 0.39000000 0.39000000 0.39000000 2.29359000 2.29359000 2.29359000 + S 0.11000000 -0.39000000 -0.11000000 0.64691000 -2.29359000 -0.64691000 + S -0.39000000 -0.11000000 0.11000000 -2.29359000 -0.64691000 0.64691000 + S -0.11000000 0.11000000 -0.39000000 -0.64691000 0.64691000 -2.29359000 + Sb -0.37500000 -0.37500000 -0.37500000 -2.20537500 -2.20537500 -2.20537500 + Sb -0.12500000 0.37500000 0.12500000 -0.73512500 2.20537500 0.73512500 + Sb 0.37500000 0.12500000 -0.12500000 2.20537500 0.73512500 -0.73512500 + Sb 0.12500000 -0.12500000 0.37500000 0.73512500 -0.73512500 2.20537500 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 23 - &END - &END + CHECK_SYMMETRY 23 + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_28_NiSSb - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_28_aHg.inp b/tests/QS/regtest-sym-3/c_28_aHg.inp index a14a97e92a..23772b36ae 100644 --- a/tests/QS/regtest-sym-3/c_28_aHg.inp +++ b/tests/QS/regtest-sym-3/c_28_aHg.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_28_aHg + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,26 +17,22 @@ &END DFT &SUBSYS &CELL -#Hg (alpha) & A10 & hR1 & R(-3)m-D_{3d}^5 #166 & Pearson (Alloys) p. 559 - A 2.92889471 0.47518459 0.47518459 - B 0.47518459 2.92889471 0.47518459 - C 0.47518459 0.47518459 2.92889471 + #Hg (alpha) & A10 & hR1 & R(-3)m-D_{3d}^5 #166 & Pearson (Alloys) p. 559 + A 2.92889471 0.47518459 0.47518459 + B 0.47518459 2.92889471 0.47518459 + C 0.47518459 0.47518459 2.92889471 &END CELL &COORD - SCALED -Hg 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + SCALED + Hg 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 23 - &END - &END + CHECK_SYMMETRY 23 + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_28_aHg - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_28_arsenic.inp b/tests/QS/regtest-sym-3/c_28_arsenic.inp index 5305b8415c..047248c64b 100644 --- a/tests/QS/regtest-sym-3/c_28_arsenic.inp +++ b/tests/QS/regtest-sym-3/c_28_arsenic.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_28_arsenic + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,27 +17,23 @@ &END DFT &SUBSYS &CELL -#As (alpha) & A7 & hR2 & R(-3)m-D_{3d}^5 #166 & Pearson (Alloys) p. 559 - A 0.25712604 2.91596103 2.91596103 - B 2.91596103 0.25712604 2.91596103 - C 2.91596103 2.91596103 0.25712604 + #As (alpha) & A7 & hR2 & R(-3)m-D_{3d}^5 #166 & Pearson (Alloys) p. 559 + A 0.25712604 2.91596103 2.91596103 + B 2.91596103 0.25712604 2.91596103 + C 2.91596103 2.91596103 0.25712604 &END CELL &COORD - SCALED -As 0.22553300 0.22553300 0.22553300 1.37328129 1.37328129 1.37328129 -As -0.22553300 -0.22553300 -0.22553300 -1.37328129 -1.37328129 -1.37328129 + SCALED + As 0.22553300 0.22553300 0.22553300 1.37328129 1.37328129 1.37328129 + As -0.22553300 -0.22553300 -0.22553300 -1.37328129 -1.37328129 -1.37328129 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 23 - &END - &END + CHECK_SYMMETRY 23 + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_28_arsenic - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_28_bPo.inp b/tests/QS/regtest-sym-3/c_28_bPo.inp index 9d39f484de..e4ad74c1d1 100644 --- a/tests/QS/regtest-sym-3/c_28_bPo.inp +++ b/tests/QS/regtest-sym-3/c_28_bPo.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT c_28_bPo + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -5,7 +10,7 @@ &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -13,27 +18,23 @@ &END DFT &SUBSYS &CELL -#Po (beta) & A_i & hR1 & R(-3)m-D_{3d}^5 #166 & Pearson (Alloys) p. 559 - A 2.98911671 -0.21818147 -0.21818147 - B -0.21818147 2.98911671 -0.21818147 - C -0.21818147 -0.21818147 2.98911671 + #Po (beta) & A_i & hR1 & R(-3)m-D_{3d}^5 #166 & Pearson (Alloys) p. 559 + A 2.98911671 -0.21818147 -0.21818147 + B -0.21818147 2.98911671 -0.21818147 + C -0.21818147 -0.21818147 2.98911671 &END CELL &COORD - SCALED -#Replace Po by P -P 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + SCALED + #Replace Po by P + P 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 23 - &END - &END + CHECK_SYMMETRY 23 + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_28_bPo - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_28_corundum.inp b/tests/QS/regtest-sym-3/c_28_corundum.inp index 143b9aa33c..95dbc79734 100644 --- a/tests/QS/regtest-sym-3/c_28_corundum.inp +++ b/tests/QS/regtest-sym-3/c_28_corundum.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_28_corundum + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,35 +17,31 @@ &END DFT &SUBSYS &CELL -#Al_2 O_3 (Corundum) & R(-3)c (#167) & hR10 & D5_1 & Pearson's Handbook, v. I, pp. 970-1 - A .25698400 3.62139800 3.62139800 - B 3.62139800 .25698400 3.62139800 - C 3.62139800 3.62139800 .25698400 + #Al_2 O_3 (Corundum) & R(-3)c (#167) & hR10 & D5_1 & Pearson's Handbook, v. I, pp. 970-1 + A .25698400 3.62139800 3.62139800 + B 3.62139800 .25698400 3.62139800 + C 3.62139800 3.62139800 .25698400 &END CELL &COORD - SCALED -Al .35228000 .35228000 .35228000 2.64202250 2.64202250 2.64202250 -Al -.35228000 -.35228000 -.35228000 -2.64202250 -2.64202250 -2.64202250 -Al .14772000 .14772000 .14772000 1.10786750 1.10786750 1.10786750 -Al -.14772000 -.14772000 -.14772000 -1.10786750 -1.10786750 -1.10786750 -O -.05640000 .55640000 .25000000 2.90580145 .84408855 1.87494500 -O .05640000 -.55640000 -.25000000 -2.90580145 -.84408855 -1.87494500 -O .55640000 .25000000 -.05640000 .84408855 1.87494500 2.90580145 -O -.55640000 -.25000000 .05640000 -.84408855 -1.87494500 -2.90580145 -O .25000000 -.05640000 .55640000 1.87494500 2.90580145 .84408855 -O -.25000000 .05640000 -.55640000 -1.87494500 -2.90580145 -.84408855 + SCALED + Al .35228000 .35228000 .35228000 2.64202250 2.64202250 2.64202250 + Al -.35228000 -.35228000 -.35228000 -2.64202250 -2.64202250 -2.64202250 + Al .14772000 .14772000 .14772000 1.10786750 1.10786750 1.10786750 + Al -.14772000 -.14772000 -.14772000 -1.10786750 -1.10786750 -1.10786750 + O -.05640000 .55640000 .25000000 2.90580145 .84408855 1.87494500 + O .05640000 -.55640000 -.25000000 -2.90580145 -.84408855 -1.87494500 + O .55640000 .25000000 -.05640000 .84408855 1.87494500 2.90580145 + O -.55640000 -.25000000 .05640000 -.84408855 -1.87494500 -2.90580145 + O .25000000 -.05640000 .55640000 1.87494500 2.90580145 .84408855 + O -.25000000 .05640000 -.55640000 -1.87494500 -2.90580145 -.84408855 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 23 - &END - &END + CHECK_SYMMETRY 23 + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_28_corundum - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_29_Al12W.inp b/tests/QS/regtest-sym-3/c_29_Al12W.inp index 8b0d9265f4..ee9dd4427f 100644 --- a/tests/QS/regtest-sym-3/c_29_Al12W.inp +++ b/tests/QS/regtest-sym-3/c_29_Al12W.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_29_Al12W + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,38 +17,34 @@ &END DFT &SUBSYS &CELL -#Al_{12} W & Im(-3) & T_h^5 & #204 & cI26 - A -3.79015000 3.79015000 3.79015000 - B 3.79015000 -3.79015000 3.79015000 - C 3.79015000 3.79015000 -3.79015000 + #Al_{12} W & Im(-3) & T_h^5 & #204 & cI26 + A -3.79015000 3.79015000 3.79015000 + B 3.79015000 -3.79015000 3.79015000 + C 3.79015000 3.79015000 -3.79015000 &END CELL &COORD - SCALED -W 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 0.49300000 0.30900000 0.18400000 0.00000000 1.39477520 2.34231270 -Al 0.12500000 0.30900000 -0.18400000 0.00000000 -1.39477520 2.34231270 -Al -0.12500000 -0.30900000 0.18400000 0.00000000 1.39477520 -2.34231270 -Al -0.49300000 -0.30900000 -0.18400000 0.00000000 -1.39477520 -2.34231270 -Al 0.18400000 0.49300000 0.30900000 2.34231270 0.00000000 1.39477520 -Al -0.18400000 0.12500000 0.30900000 2.34231270 0.00000000 -1.39477520 -Al 0.18400000 -0.12500000 -0.30900000 -2.34231270 0.00000000 1.39477520 -Al -0.18400000 -0.49300000 -0.30900000 -2.34231270 0.00000000 -1.39477520 -Al 0.30900000 0.18400000 0.49300000 1.39477520 2.34231270 0.00000000 -Al 0.30900000 -0.18400000 0.12500000 -1.39477520 2.34231270 0.00000000 -Al -0.30900000 0.18400000 -0.12500000 1.39477520 -2.34231270 0.00000000 -Al -0.30900000 -0.18400000 -0.49300000 -1.39477520 -2.34231270 0.00000000 + SCALED + W 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Al 0.49300000 0.30900000 0.18400000 0.00000000 1.39477520 2.34231270 + Al 0.12500000 0.30900000 -0.18400000 0.00000000 -1.39477520 2.34231270 + Al -0.12500000 -0.30900000 0.18400000 0.00000000 1.39477520 -2.34231270 + Al -0.49300000 -0.30900000 -0.18400000 0.00000000 -1.39477520 -2.34231270 + Al 0.18400000 0.49300000 0.30900000 2.34231270 0.00000000 1.39477520 + Al -0.18400000 0.12500000 0.30900000 2.34231270 0.00000000 -1.39477520 + Al 0.18400000 -0.12500000 -0.30900000 -2.34231270 0.00000000 1.39477520 + Al -0.18400000 -0.49300000 -0.30900000 -2.34231270 0.00000000 -1.39477520 + Al 0.30900000 0.18400000 0.49300000 1.39477520 2.34231270 0.00000000 + Al 0.30900000 -0.18400000 0.12500000 -1.39477520 2.34231270 0.00000000 + Al -0.30900000 0.18400000 -0.12500000 1.39477520 -2.34231270 0.00000000 + Al -0.30900000 -0.18400000 -0.49300000 -1.39477520 -2.34231270 0.00000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY m<3> - &END - &END + CHECK_SYMMETRY m<3> + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_29_Al12W - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_29_BC8.inp b/tests/QS/regtest-sym-3/c_29_BC8.inp index e5b8bcefe6..0237102ed1 100644 --- a/tests/QS/regtest-sym-3/c_29_BC8.inp +++ b/tests/QS/regtest-sym-3/c_29_BC8.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_29_BC8 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,33 +17,29 @@ &END DFT &SUBSYS &CELL -#Silicon bc8 phase & Space group Ia(-3) (#206) - A -3.32000000 3.32000000 3.32000000 - B 3.32000000 -3.32000000 3.32000000 - C 3.32000000 3.32000000 -3.32000000 + #Silicon bc8 phase & Space group Ia(-3) (#206) + A -3.32000000 3.32000000 3.32000000 + B 3.32000000 -3.32000000 3.32000000 + C 3.32000000 3.32000000 -3.32000000 &END CELL &COORD - SCALED -Si .20059940 .20059940 .20059940 .66599000 .66599000 .66599000 -Si -.20059940 -.20059940 -.20059940 -.66599000 -.66599000 -.66599000 -Si .29940060 .50000000 .00000000 .66599000 -.66599000 2.65401000 -Si -.29940060 -.50000000 .00000000 -.66599000 .66599000 -2.65401000 -Si .00000000 .29940060 .50000000 2.65401000 .66599000 -.66599000 -Si .00000000 -.29940060 -.50000000 -2.65401000 -.66599000 .66599000 -Si .50000000 .00000000 .29940060 -.66599000 2.65401000 .66599000 -Si -.50000000 .00000000 -.29940060 .66599000 -2.65401000 -.66599000 + SCALED + Si .20059940 .20059940 .20059940 .66599000 .66599000 .66599000 + Si -.20059940 -.20059940 -.20059940 -.66599000 -.66599000 -.66599000 + Si .29940060 .50000000 .00000000 .66599000 -.66599000 2.65401000 + Si -.29940060 -.50000000 .00000000 -.66599000 .66599000 -2.65401000 + Si .00000000 .29940060 .50000000 2.65401000 .66599000 -.66599000 + Si .00000000 -.29940060 -.50000000 -2.65401000 -.66599000 .66599000 + Si .50000000 .00000000 .29940060 -.66599000 2.65401000 .66599000 + Si -.50000000 .00000000 -.29940060 .66599000 -2.65401000 -.66599000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY m<3> - &END - &END + CHECK_SYMMETRY m<3> + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_29_BC8 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_29_SC16.inp b/tests/QS/regtest-sym-3/c_29_SC16.inp index 459b55b620..3bb26d27b1 100644 --- a/tests/QS/regtest-sym-3/c_29_SC16.inp +++ b/tests/QS/regtest-sym-3/c_29_SC16.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_29_SC16 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,41 +17,37 @@ &END DFT &SUBSYS &CELL -#SC16 AlSb & P2_13 - T^4 #198 & cP16 - A 7.48411000 0.00000000 0.00000000 - B 0.00000000 7.48411000 0.00000000 - C 0.00000000 0.00000000 7.48411000 + #SC16 AlSb & P2_13 - T^4 #198 & cP16 + A 7.48411000 0.00000000 0.00000000 + B 0.00000000 7.48411000 0.00000000 + C 0.00000000 0.00000000 7.48411000 &END CELL &COORD - SCALED -Al 0.14969983 0.14969983 0.14969983 1.12037000 1.12037000 1.12037000 -Al 0.64970050 0.35030084 0.85030017 4.86243000 2.62169000 6.36374000 -Al 0.85030017 0.64970050 0.35030084 6.36374000 4.86243000 2.62169000 -Al 0.35030084 0.85030017 0.64970050 2.62169000 6.36374000 4.86243000 -Al 0.85030017 0.85030017 0.85030017 6.36374000 6.36374000 6.36374000 -Al 0.35030084 0.64970050 0.14969983 2.62169000 4.86243000 1.12037000 -Al 0.14969983 0.35030084 0.64970050 1.12037000 2.62169000 4.86243000 -Al 0.64970050 0.14969983 0.35030084 4.86243000 1.12037000 2.62169000 -Sb 0.35030084 0.35030084 0.35030084 2.62169000 2.62169000 2.62169000 -Sb 0.85030017 0.14969983 0.64970050 6.36374000 1.12037000 4.86243000 -Sb 0.64970050 0.85030017 0.14969983 4.86243000 6.36374000 1.12037000 -Sb 0.14969983 0.64970050 0.85030017 1.12037000 4.86243000 6.36374000 -Sb 0.64970050 0.64970050 0.64970050 4.86243000 4.86243000 4.86243000 -Sb 0.14969983 0.85030017 0.35030084 1.12037000 6.36374000 2.62169000 -Sb 0.35030084 0.14969983 0.85030017 2.62169000 1.12037000 6.36374000 -Sb 0.85030017 0.35030084 0.14969983 6.36374000 2.62169000 1.12037000 + SCALED + Al 0.14969983 0.14969983 0.14969983 1.12037000 1.12037000 1.12037000 + Al 0.64970050 0.35030084 0.85030017 4.86243000 2.62169000 6.36374000 + Al 0.85030017 0.64970050 0.35030084 6.36374000 4.86243000 2.62169000 + Al 0.35030084 0.85030017 0.64970050 2.62169000 6.36374000 4.86243000 + Al 0.85030017 0.85030017 0.85030017 6.36374000 6.36374000 6.36374000 + Al 0.35030084 0.64970050 0.14969983 2.62169000 4.86243000 1.12037000 + Al 0.14969983 0.35030084 0.64970050 1.12037000 2.62169000 4.86243000 + Al 0.64970050 0.14969983 0.35030084 4.86243000 1.12037000 2.62169000 + Sb 0.35030084 0.35030084 0.35030084 2.62169000 2.62169000 2.62169000 + Sb 0.85030017 0.14969983 0.64970050 6.36374000 1.12037000 4.86243000 + Sb 0.64970050 0.85030017 0.14969983 4.86243000 6.36374000 1.12037000 + Sb 0.14969983 0.64970050 0.85030017 1.12037000 4.86243000 6.36374000 + Sb 0.64970050 0.64970050 0.64970050 4.86243000 4.86243000 4.86243000 + Sb 0.14969983 0.85030017 0.35030084 1.12037000 6.36374000 2.62169000 + Sb 0.35030084 0.14969983 0.85030017 2.62169000 1.12037000 6.36374000 + Sb 0.85030017 0.35030084 0.14969983 6.36374000 2.62169000 1.12037000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY m<3> - &END - &END + CHECK_SYMMETRY m<3> + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_29_SC16 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_29_aN2.inp b/tests/QS/regtest-sym-3/c_29_aN2.inp index bee397012f..7f28fd42c0 100644 --- a/tests/QS/regtest-sym-3/c_29_aN2.inp +++ b/tests/QS/regtest-sym-3/c_29_aN2.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_29_aN2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,33 +17,29 @@ &END DFT &SUBSYS &CELL -#N_2 (alpha) & Pa(-3)-T_h^6 #205 & cP8 & Wyckoff Vol I., pp. 29-30 - A 5.64400000 0.00000000 0.00000000 - B 0.00000000 5.64400000 0.00000000 - C 0.00000000 0.00000000 5.64400000 + #N_2 (alpha) & Pa(-3)-T_h^6 #205 & cP8 & Wyckoff Vol I., pp. 29-30 + A 5.64400000 0.00000000 0.00000000 + B 0.00000000 5.64400000 0.00000000 + C 0.00000000 0.00000000 5.64400000 &END CELL &COORD - SCALED -N 0.05400000 0.05400000 0.05400000 0.30477600 0.30477600 0.30477600 -N 0.44600000 -0.05400000 0.55400000 2.51722400 -0.30477600 3.12677600 -N -0.05400000 0.55400000 0.44600000 -0.30477600 3.12677600 2.51722400 -N 0.55400000 0.44600000 -0.05400000 3.12677600 2.51722400 -0.30477600 -N -0.05400000 -0.05400000 -0.05400000 -0.30477600 -0.30477600 -0.30477600 -N 0.55400000 0.05400000 0.44600000 3.12677600 0.30477600 2.51722400 -N 0.05400000 0.44600000 0.55400000 0.30477600 2.51722400 3.12677600 -N 0.44600000 0.55400000 0.05400000 2.51722400 3.12677600 0.30477600 + SCALED + N 0.05400000 0.05400000 0.05400000 0.30477600 0.30477600 0.30477600 + N 0.44600000 -0.05400000 0.55400000 2.51722400 -0.30477600 3.12677600 + N -0.05400000 0.55400000 0.44600000 -0.30477600 3.12677600 2.51722400 + N 0.55400000 0.44600000 -0.05400000 3.12677600 2.51722400 -0.30477600 + N -0.05400000 -0.05400000 -0.05400000 -0.30477600 -0.30477600 -0.30477600 + N 0.55400000 0.05400000 0.44600000 3.12677600 0.30477600 2.51722400 + N 0.05400000 0.44600000 0.55400000 0.30477600 2.51722400 3.12677600 + N 0.44600000 0.55400000 0.05400000 2.51722400 3.12677600 0.30477600 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY m<3> - &END - &END + CHECK_SYMMETRY m<3> + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_29_aN2 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_29_bixbyite.inp b/tests/QS/regtest-sym-3/c_29_bixbyite.inp index f162e69964..405c1f8acc 100644 --- a/tests/QS/regtest-sym-3/c_29_bixbyite.inp +++ b/tests/QS/regtest-sym-3/c_29_bixbyite.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_29_bixbyite + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,65 +17,61 @@ &END DFT &SUBSYS &CELL -#Mn_2 O_3 & Ia(-3)-T_h^7 #206 (bde) & D5_3 & cI80 & Dachs, Zf Kristall. 107, 37 - A -4.70000000 4.70000000 4.70000000 - B 4.70000000 -4.70000000 4.70000000 - C 4.70000000 4.70000000 -4.70000000 + #Mn_2 O_3 & Ia(-3)-T_h^7 #206 (bde) & D5_3 & cI80 & Dachs, Zf Kristall. 107, 37 + A -4.70000000 4.70000000 4.70000000 + B 4.70000000 -4.70000000 4.70000000 + C 4.70000000 4.70000000 -4.70000000 &END CELL &COORD - SCALED -Fe 0.50000000 0.50000000 0.50000000 2.35000000 2.35000000 2.35000000 -Fe 0.50000000 0.00000000 0.00000000 -2.35000000 2.35000000 2.35000000 -Fe 0.00000000 0.50000000 0.00000000 2.35000000 -2.35000000 2.35000000 -Fe 0.00000000 0.00000000 0.50000000 2.35000000 2.35000000 -2.35000000 -Mn 0.25000000 0.21560000 -0.03440000 -0.32336000 0.00000000 2.35000000 -Mn -0.25000000 0.28440000 -0.46560000 0.32336000 -4.70000000 2.35000000 -Mn -0.03440000 0.25000000 0.21560000 2.35000000 -0.32336000 0.00000000 -Mn -0.46560000 -0.25000000 0.28440000 2.35000000 0.32336000 -4.70000000 -Mn 0.21560000 -0.03440000 0.25000000 0.00000000 2.35000000 -0.32336000 -Mn 0.28440000 -0.46560000 -0.25000000 -4.70000000 2.35000000 0.32336000 -Mn -0.25000000 -0.21560000 0.03440000 0.32336000 0.00000000 -2.35000000 -Mn 0.25000000 -0.28440000 0.46560000 -0.32336000 4.70000000 -2.35000000 -Mn 0.03440000 -0.25000000 -0.21560000 -2.35000000 0.32336000 0.00000000 -Mn 0.46560000 0.25000000 -0.28440000 -2.35000000 -0.32336000 4.70000000 -Mn -0.21560000 0.03440000 -0.25000000 0.00000000 -2.35000000 0.32336000 -Mn -0.28440000 0.46560000 0.25000000 4.70000000 -2.35000000 -0.32336000 -O 0.22500000 0.46300000 0.43800000 3.17720000 0.94000000 1.17500000 -O -0.47500000 -0.21300000 0.06200000 1.52280000 -0.94000000 -3.52500000 -O -0.02500000 0.03700000 0.26200000 1.52280000 0.94000000 -1.17500000 -O 0.27500000 -0.28700000 0.23800000 -1.52280000 3.76000000 -1.17500000 -O 0.43800000 0.22500000 0.46300000 1.17500000 3.17720000 0.94000000 -O 0.06200000 -0.47500000 -0.21300000 -3.52500000 1.52280000 -0.94000000 -O 0.26200000 -0.02500000 0.03700000 -1.17500000 1.52280000 0.94000000 -O 0.23800000 0.27500000 -0.28700000 -1.17500000 -1.52280000 3.76000000 -O 0.46300000 0.43800000 0.22500000 0.94000000 1.17500000 3.17720000 -O -0.21300000 0.06200000 -0.47500000 -0.94000000 -3.52500000 1.52280000 -O 0.03700000 0.26200000 -0.02500000 0.94000000 -1.17500000 1.52280000 -O -0.28700000 0.23800000 0.27500000 3.76000000 -1.17500000 -1.52280000 -O -0.22500000 -0.46300000 -0.43800000 -3.17720000 -0.94000000 -1.17500000 -O 0.47500000 0.21300000 -0.06200000 -1.52280000 0.94000000 3.52500000 -O 0.02500000 -0.03700000 -0.26200000 -1.52280000 -0.94000000 1.17500000 -O -0.27500000 0.28700000 -0.23800000 1.52280000 -3.76000000 1.17500000 -O -0.43800000 -0.22500000 -0.46300000 -1.17500000 -3.17720000 -0.94000000 -O -0.06200000 0.47500000 0.21300000 3.52500000 -1.52280000 0.94000000 -O -0.26200000 0.02500000 -0.03700000 1.17500000 -1.52280000 -0.94000000 -O -0.23800000 -0.27500000 0.28700000 1.17500000 1.52280000 -3.76000000 -O -0.46300000 -0.43800000 -0.22500000 -0.94000000 -1.17500000 -3.17720000 -O 0.21300000 -0.06200000 0.47500000 0.94000000 3.52500000 -1.52280000 -O -0.03700000 -0.26200000 0.02500000 -0.94000000 1.17500000 -1.52280000 -O 0.28700000 -0.23800000 -0.27500000 -3.76000000 1.17500000 1.52280000 + SCALED + Fe 0.50000000 0.50000000 0.50000000 2.35000000 2.35000000 2.35000000 + Fe 0.50000000 0.00000000 0.00000000 -2.35000000 2.35000000 2.35000000 + Fe 0.00000000 0.50000000 0.00000000 2.35000000 -2.35000000 2.35000000 + Fe 0.00000000 0.00000000 0.50000000 2.35000000 2.35000000 -2.35000000 + Mn 0.25000000 0.21560000 -0.03440000 -0.32336000 0.00000000 2.35000000 + Mn -0.25000000 0.28440000 -0.46560000 0.32336000 -4.70000000 2.35000000 + Mn -0.03440000 0.25000000 0.21560000 2.35000000 -0.32336000 0.00000000 + Mn -0.46560000 -0.25000000 0.28440000 2.35000000 0.32336000 -4.70000000 + Mn 0.21560000 -0.03440000 0.25000000 0.00000000 2.35000000 -0.32336000 + Mn 0.28440000 -0.46560000 -0.25000000 -4.70000000 2.35000000 0.32336000 + Mn -0.25000000 -0.21560000 0.03440000 0.32336000 0.00000000 -2.35000000 + Mn 0.25000000 -0.28440000 0.46560000 -0.32336000 4.70000000 -2.35000000 + Mn 0.03440000 -0.25000000 -0.21560000 -2.35000000 0.32336000 0.00000000 + Mn 0.46560000 0.25000000 -0.28440000 -2.35000000 -0.32336000 4.70000000 + Mn -0.21560000 0.03440000 -0.25000000 0.00000000 -2.35000000 0.32336000 + Mn -0.28440000 0.46560000 0.25000000 4.70000000 -2.35000000 -0.32336000 + O 0.22500000 0.46300000 0.43800000 3.17720000 0.94000000 1.17500000 + O -0.47500000 -0.21300000 0.06200000 1.52280000 -0.94000000 -3.52500000 + O -0.02500000 0.03700000 0.26200000 1.52280000 0.94000000 -1.17500000 + O 0.27500000 -0.28700000 0.23800000 -1.52280000 3.76000000 -1.17500000 + O 0.43800000 0.22500000 0.46300000 1.17500000 3.17720000 0.94000000 + O 0.06200000 -0.47500000 -0.21300000 -3.52500000 1.52280000 -0.94000000 + O 0.26200000 -0.02500000 0.03700000 -1.17500000 1.52280000 0.94000000 + O 0.23800000 0.27500000 -0.28700000 -1.17500000 -1.52280000 3.76000000 + O 0.46300000 0.43800000 0.22500000 0.94000000 1.17500000 3.17720000 + O -0.21300000 0.06200000 -0.47500000 -0.94000000 -3.52500000 1.52280000 + O 0.03700000 0.26200000 -0.02500000 0.94000000 -1.17500000 1.52280000 + O -0.28700000 0.23800000 0.27500000 3.76000000 -1.17500000 -1.52280000 + O -0.22500000 -0.46300000 -0.43800000 -3.17720000 -0.94000000 -1.17500000 + O 0.47500000 0.21300000 -0.06200000 -1.52280000 0.94000000 3.52500000 + O 0.02500000 -0.03700000 -0.26200000 -1.52280000 -0.94000000 1.17500000 + O -0.27500000 0.28700000 -0.23800000 1.52280000 -3.76000000 1.17500000 + O -0.43800000 -0.22500000 -0.46300000 -1.17500000 -3.17720000 -0.94000000 + O -0.06200000 0.47500000 0.21300000 3.52500000 -1.52280000 0.94000000 + O -0.26200000 0.02500000 -0.03700000 1.17500000 -1.52280000 -0.94000000 + O -0.23800000 -0.27500000 0.28700000 1.17500000 1.52280000 -3.76000000 + O -0.46300000 -0.43800000 -0.22500000 -0.94000000 -1.17500000 -3.17720000 + O 0.21300000 -0.06200000 0.47500000 0.94000000 3.52500000 -1.52280000 + O -0.03700000 -0.26200000 0.02500000 -0.94000000 1.17500000 -1.52280000 + O 0.28700000 -0.23800000 -0.27500000 -3.76000000 1.17500000 1.52280000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY m<3> - &END - &END + CHECK_SYMMETRY m<3> + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_29_bixbyite - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_29_skutterudite.inp b/tests/QS/regtest-sym-3/c_29_skutterudite.inp index 56762e2ad6..5b2a8ac109 100644 --- a/tests/QS/regtest-sym-3/c_29_skutterudite.inp +++ b/tests/QS/regtest-sym-3/c_29_skutterudite.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_29_skutterudite + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,41 +17,37 @@ &END DFT &SUBSYS &CELL -#As_3 Co & Im(-3) -- T^5_h (#204) & cI32 & D0_3 & Skutterudite & Ni for Co - A -4.10275000 4.10275000 4.10275000 - B 4.10275000 -4.10275000 4.10275000 - C 4.10275000 4.10275000 -4.10275000 + #As_3 Co & Im(-3) -- T^5_h (#204) & cI32 & D0_3 & Skutterudite & Ni for Co + A -4.10275000 4.10275000 4.10275000 + B 4.10275000 -4.10275000 4.10275000 + C 4.10275000 4.10275000 -4.10275000 &END CELL &COORD - SCALED -Ni .50000000 .50000000 .50000000 2.05137500 2.05137500 2.05137500 -Ni .50000000 .00000000 .00000000 -2.05137500 2.05137500 2.05137500 -Ni .00000000 .50000000 .00000000 2.05137500 -2.05137500 2.05137500 -Ni .00000000 .00000000 .50000000 2.05137500 2.05137500 -2.05137500 -As .49560002 .15140004 .34419999 .00000000 2.82433300 1.24231300 -As .19279995 -.15140004 .34419999 -.00000000 2.82433300 -1.24231300 -As .34419999 .49560002 .15140004 1.24231300 .00000000 2.82433300 -As .34419999 .19279995 -.15140004 -1.24231300 .00000000 2.82433300 -As .15140004 .34419999 .49560002 2.82433300 1.24231300 .00000000 -As -.15140004 .34419999 .19279995 2.82433300 -1.24231300 -.00000000 -As -.49560002 -.15140004 -.34419999 -.00000000 -2.82433300 -1.24231300 -As -.19279995 .15140004 -.34419999 .00000000 -2.82433300 1.24231300 -As -.34419999 -.49560002 -.15140004 -1.24231300 -.00000000 -2.82433300 -As -.34419999 -.19279995 .15140004 1.24231300 -.00000000 -2.82433300 -As -.15140004 -.34419999 -.49560002 -2.82433300 -1.24231300 -.00000000 -As .15140004 -.34419999 -.19279995 -2.82433300 1.24231300 .00000000 + SCALED + Ni .50000000 .50000000 .50000000 2.05137500 2.05137500 2.05137500 + Ni .50000000 .00000000 .00000000 -2.05137500 2.05137500 2.05137500 + Ni .00000000 .50000000 .00000000 2.05137500 -2.05137500 2.05137500 + Ni .00000000 .00000000 .50000000 2.05137500 2.05137500 -2.05137500 + As .49560002 .15140004 .34419999 .00000000 2.82433300 1.24231300 + As .19279995 -.15140004 .34419999 -.00000000 2.82433300 -1.24231300 + As .34419999 .49560002 .15140004 1.24231300 .00000000 2.82433300 + As .34419999 .19279995 -.15140004 -1.24231300 .00000000 2.82433300 + As .15140004 .34419999 .49560002 2.82433300 1.24231300 .00000000 + As -.15140004 .34419999 .19279995 2.82433300 -1.24231300 -.00000000 + As -.49560002 -.15140004 -.34419999 -.00000000 -2.82433300 -1.24231300 + As -.19279995 .15140004 -.34419999 .00000000 -2.82433300 1.24231300 + As -.34419999 -.49560002 -.15140004 -1.24231300 -.00000000 -2.82433300 + As -.34419999 -.19279995 .15140004 1.24231300 -.00000000 -2.82433300 + As -.15140004 -.34419999 -.49560002 -2.82433300 -1.24231300 -.00000000 + As .15140004 -.34419999 -.19279995 -2.82433300 1.24231300 .00000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY m<3> - &END - &END + CHECK_SYMMETRY m<3> + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_29_skutterudite - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_2_Cf.inp b/tests/QS/regtest-sym-3/c_2_Cf.inp index f38bf5dcda..546cd43e18 100644 --- a/tests/QS/regtest-sym-3/c_2_Cf.inp +++ b/tests/QS/regtest-sym-3/c_2_Cf.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_2_Cf + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,30 +17,26 @@ &END DFT &SUBSYS &CELL -#Cf & P(-1) (#2, C^1_i) & aP4 & Donohue - A 3.30700000 0.00000000 0.00000000 - B 0.55574000 7.39114000 0.00000000 - C 0.23614000 0.02819000 2.78286000 + #Cf & P(-1) (#2, C^1_i) & aP4 & Donohue + A 3.30700000 0.00000000 0.00000000 + B 0.55574000 7.39114000 0.00000000 + C 0.23614000 0.02819000 2.78286000 &END CELL &COORD - SCALED -# use P instead of Cf -P 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 0.00000000 0.50000000 0.00000000 0.27787000 3.69557000 0.00000000 -P 0.57200000 0.25900000 0.43300000 2.13778928 1.92651153 1.20497838 -P -0.57200000 -0.25900000 -0.43300000 -2.13778928 -1.92651153 -1.20497838 + SCALED + # use P instead of Cf + P 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + P 0.00000000 0.50000000 0.00000000 0.27787000 3.69557000 0.00000000 + P 0.57200000 0.25900000 0.43300000 2.13778928 1.92651153 1.20497838 + P -0.57200000 -0.25900000 -0.43300000 -2.13778928 -1.92651153 -1.20497838 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY <1> - &END - &END + CHECK_SYMMETRY <1> + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_2_Cf - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_2_P2I4.inp b/tests/QS/regtest-sym-3/c_2_P2I4.inp index 4e799b45a2..4f6babf589 100644 --- a/tests/QS/regtest-sym-3/c_2_P2I4.inp +++ b/tests/QS/regtest-sym-3/c_2_P2I4.inp @@ -1,11 +1,16 @@ +&GLOBAL + PROJECT c_2_P2I4 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS + EPS_DEFAULT=1 METHOD PM6 &SE - &END - EPS_DEFAULT=1 + &END SE &END QS &SCF MAX_SCF 0 @@ -13,28 +18,24 @@ &END DFT &SUBSYS &CELL -#P_2 I_4 & P(-1)-C_i^1 #2 & Wyckoff, Vol. I, p 375 - A 4.56000000 0.00000000 0.00000000 - B -1.00696027 6.98782019 0.00000000 - C -2.15943322 0.96138158 7.01231728 + #P_2 I_4 & P(-1)-C_i^1 #2 & Wyckoff, Vol. I, p 375 + A 4.56000000 0.00000000 0.00000000 + B -1.00696027 6.98782019 0.00000000 + C -2.15943322 0.96138158 7.01231728 &END CELL &COORD - SCALED -P 0.39700000 0.63900000 0.46300000 0.16705481 4.91033677 3.24670290 -P -0.39700000 -0.63900000 -0.46300000 -0.16705481 -4.91033677 -3.24670290 -I 0.55700000 0.73000000 0.16500000 1.44853252 5.25973670 1.15703235 -I -0.55700000 -0.73000000 -0.16500000 -1.44853252 -5.25973670 -1.15703235 -I 0.82000000 0.80300000 0.69500000 1.42980482 6.27937981 4.87356051 -I -0.82000000 -0.80300000 -0.69500000 -1.42980482 -6.27937981 -4.87356051 + SCALED + P 0.39700000 0.63900000 0.46300000 0.16705481 4.91033677 3.24670290 + P -0.39700000 -0.63900000 -0.46300000 -0.16705481 -4.91033677 -3.24670290 + I 0.55700000 0.73000000 0.16500000 1.44853252 5.25973670 1.15703235 + I -0.55700000 -0.73000000 -0.16500000 -1.44853252 -5.25973670 -1.15703235 + I 0.82000000 0.80300000 0.69500000 1.42980482 6.27937981 4.87356051 + I -0.82000000 -0.80300000 -0.69500000 -1.42980482 -6.27937981 -4.87356051 &END COORD &PRINT &SYMMETRY CHECK_SYMMETRY <1> - &END - &END + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_2_P2I4 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_2_aPu.inp b/tests/QS/regtest-sym-3/c_2_aPu.inp index cc691fe2dd..1b5c6a661d 100644 --- a/tests/QS/regtest-sym-3/c_2_aPu.inp +++ b/tests/QS/regtest-sym-3/c_2_aPu.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_2_aPu + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,50 +17,46 @@ &END DFT &SUBSYS &CELL -#alpha-Pu & mP16 & P2_1/m -- C_{2h}^2 (#11) & H used to denote unit cell bounda - A 6.18300000 0.00000000 0.00000000 - B 0.00000000 4.82200000 0.00000000 - C -2.23814410 0.00000000 10.73210510 + #alpha-Pu & mP16 & P2_1/m -- C_{2h}^2 (#11) & H used to denote unit cell bounda + A 6.18300000 0.00000000 0.00000000 + B 0.00000000 4.82200000 0.00000000 + C -2.23814410 0.00000000 10.73210510 &END CELL &COORD - SCALED -#replace Pu by Te -H 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -H 1.00000000 0.00000000 0.00000000 6.18300000 0.00000000 0.00000000 -H 0.00000000 1.00000000 0.00000000 0.00000000 4.82200000 0.00000000 -H 1.00000000 1.00000000 0.00000000 6.18300000 4.82200000 0.00000000 -H 0.00000000 0.00000000 1.00000000 -2.23814410 0.00000000 10.73210510 -H 1.00000000 0.00000000 1.00000000 3.94485590 0.00000000 10.73210510 -H 0.00000000 1.00000000 1.00000000 -2.23814410 4.82200000 10.73210510 -H 1.00000000 1.00000000 1.00000000 3.94485590 4.82200000 10.73210510 -Te 0.34499999 0.25000000 0.16200000 1.77055560 1.20550000 1.73860100 -Te -0.34499999 -0.25000000 -0.16200000 -1.77055560 -1.20550000 -1.73860100 -Te 0.76700000 0.25000000 0.16800000 4.36635280 1.20550000 1.80299370 -Te -0.76700000 -0.25000000 -0.16800000 -4.36635280 -1.20550000 -1.80299370 -Te 0.12800000 0.25000000 0.34000000 0.03045500 1.20550000 3.64891570 -Te -0.12800000 -0.25000000 -0.34000000 -0.03045500 -1.20550000 -3.64891570 -Te 0.65699999 0.25000000 0.45700000 3.03939910 1.20550000 4.90457200 -Te -0.65699999 -0.25000000 -0.45700000 -3.03939910 -1.20550000 -4.90457200 -Te 0.02499999 0.25000000 0.61800000 -1.22859810 1.20550000 6.63244090 -Te -0.02499999 -0.25000000 -0.61800000 1.22859810 -1.20550000 -6.63244090 -Te 0.47300000 0.25000000 0.65300000 1.46305090 1.20550000 7.00806460 -Te -0.47300000 -0.25000000 -0.65300000 -1.46305090 -1.20550000 -7.00806460 -Te 0.32799999 0.25000000 0.92600000 -0.04449750 1.20550000 9.93792930 -Te -0.32799999 -0.25000000 -0.92600000 0.04449750 -1.20550000 -9.93792930 -Te 0.86899999 0.25000000 0.89400000 3.37212610 1.20550000 9.59450200 -Te -0.86899999 -0.25000000 -0.89400000 -3.37212610 -1.20550000 -9.59450200 + SCALED + #replace Pu by Te + H 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + H 1.00000000 0.00000000 0.00000000 6.18300000 0.00000000 0.00000000 + H 0.00000000 1.00000000 0.00000000 0.00000000 4.82200000 0.00000000 + H 1.00000000 1.00000000 0.00000000 6.18300000 4.82200000 0.00000000 + H 0.00000000 0.00000000 1.00000000 -2.23814410 0.00000000 10.73210510 + H 1.00000000 0.00000000 1.00000000 3.94485590 0.00000000 10.73210510 + H 0.00000000 1.00000000 1.00000000 -2.23814410 4.82200000 10.73210510 + H 1.00000000 1.00000000 1.00000000 3.94485590 4.82200000 10.73210510 + Te 0.34499999 0.25000000 0.16200000 1.77055560 1.20550000 1.73860100 + Te -0.34499999 -0.25000000 -0.16200000 -1.77055560 -1.20550000 -1.73860100 + Te 0.76700000 0.25000000 0.16800000 4.36635280 1.20550000 1.80299370 + Te -0.76700000 -0.25000000 -0.16800000 -4.36635280 -1.20550000 -1.80299370 + Te 0.12800000 0.25000000 0.34000000 0.03045500 1.20550000 3.64891570 + Te -0.12800000 -0.25000000 -0.34000000 -0.03045500 -1.20550000 -3.64891570 + Te 0.65699999 0.25000000 0.45700000 3.03939910 1.20550000 4.90457200 + Te -0.65699999 -0.25000000 -0.45700000 -3.03939910 -1.20550000 -4.90457200 + Te 0.02499999 0.25000000 0.61800000 -1.22859810 1.20550000 6.63244090 + Te -0.02499999 -0.25000000 -0.61800000 1.22859810 -1.20550000 -6.63244090 + Te 0.47300000 0.25000000 0.65300000 1.46305090 1.20550000 7.00806460 + Te -0.47300000 -0.25000000 -0.65300000 -1.46305090 -1.20550000 -7.00806460 + Te 0.32799999 0.25000000 0.92600000 -0.04449750 1.20550000 9.93792930 + Te -0.32799999 -0.25000000 -0.92600000 0.04449750 -1.20550000 -9.93792930 + Te 0.86899999 0.25000000 0.89400000 3.37212610 1.20550000 9.59450200 + Te -0.86899999 -0.25000000 -0.89400000 -3.37212610 -1.20550000 -9.59450200 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY <1> - &END - &END + CHECK_SYMMETRY <1> + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_2_aPu - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_31_AsCu3S4.inp b/tests/QS/regtest-sym-3/c_31_AsCu3S4.inp index 8e249fc565..f1d1ba27a3 100644 --- a/tests/QS/regtest-sym-3/c_31_AsCu3S4.inp +++ b/tests/QS/regtest-sym-3/c_31_AsCu3S4.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_31_AsCu3S4 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,33 +17,29 @@ &END DFT &SUBSYS &CELL -#AsCu_3S_4 & Lazarevicite & P(-4)3m #215 T^1_d & cP8 & Pearson's Handbook - A 5.28000000 0.00000000 0.00000000 - B 0.00000000 5.28000000 0.00000000 - C 0.00000000 0.00000000 5.28000000 + #AsCu_3S_4 & Lazarevicite & P(-4)3m #215 T^1_d & cP8 & Pearson's Handbook + A 5.28000000 0.00000000 0.00000000 + B 0.00000000 5.28000000 0.00000000 + C 0.00000000 0.00000000 5.28000000 &END CELL &COORD - SCALED -As 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 0.00000000 0.50000000 0.50000000 0.00000000 2.64000000 2.64000000 -Cu 0.50000000 0.00000000 0.50000000 2.64000000 0.00000000 2.64000000 -Cu 0.50000000 0.50000000 0.00000000 2.64000000 2.64000000 0.00000000 -S 0.25000000 0.25000000 0.25000000 1.32000000 1.32000000 1.32000000 -S -0.25000000 -0.25000000 0.25000000 -1.32000000 -1.32000000 1.32000000 -S -0.25000000 0.25000000 -0.25000000 -1.32000000 1.32000000 -1.32000000 -S 0.25000000 -0.25000000 -0.25000000 1.32000000 -1.32000000 -1.32000000 + SCALED + As 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Cu 0.00000000 0.50000000 0.50000000 0.00000000 2.64000000 2.64000000 + Cu 0.50000000 0.00000000 0.50000000 2.64000000 0.00000000 2.64000000 + Cu 0.50000000 0.50000000 0.00000000 2.64000000 2.64000000 0.00000000 + S 0.25000000 0.25000000 0.25000000 1.32000000 1.32000000 1.32000000 + S -0.25000000 -0.25000000 0.25000000 -1.32000000 -1.32000000 1.32000000 + S -0.25000000 0.25000000 -0.25000000 -1.32000000 1.32000000 -1.32000000 + S 0.25000000 -0.25000000 -0.25000000 1.32000000 -1.32000000 -1.32000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY <4>3m - &END - &END + CHECK_SYMMETRY <4>3m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_31_AsCu3S4 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_31_C3Pu2.inp b/tests/QS/regtest-sym-3/c_31_C3Pu2.inp index 7498130483..96a8262680 100644 --- a/tests/QS/regtest-sym-3/c_31_C3Pu2.inp +++ b/tests/QS/regtest-sym-3/c_31_C3Pu2.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_31_C3Pu2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,46 +17,42 @@ &END DFT &SUBSYS &CELL -#C_3 Pu_2 & D5_c & I(-4)3d-T_d^6 #220 & cI40 & Pearson's Handbook - A -4.06600000 4.06600000 4.06600000 - B 4.06600000 -4.06600000 4.06600000 - C 4.06600000 4.06600000 -4.06600000 + #C_3 Pu_2 & D5_c & I(-4)3d-T_d^6 #220 & cI40 & Pearson's Handbook + A -4.06600000 4.06600000 4.06600000 + B 4.06600000 -4.06600000 4.06600000 + C 4.06600000 4.06600000 -4.06600000 &END CELL &COORD - SCALED -#replace Pu by Fe -Fe 0.10000000 0.10000000 0.10000000 0.40660000 0.40660000 0.40660000 -Fe 0.50000000 0.00000000 0.40000000 -0.40660000 3.65940000 0.40660000 -Fe 0.00000000 0.40000000 0.50000000 3.65940000 0.40660000 -0.40660000 -Fe 0.40000000 0.50000000 0.00000000 0.40660000 -0.40660000 3.65940000 -Fe -0.40000000 -0.40000000 -0.40000000 -1.62640000 -1.62640000 -1.62640000 -Fe 0.50000000 0.00000000 -0.10000000 -2.43960000 1.62640000 2.43960000 -Fe -0.10000000 0.50000000 0.00000000 2.43960000 -2.43960000 1.62640000 -Fe 0.00000000 -0.10000000 0.50000000 1.62640000 2.43960000 -2.43960000 -C 0.25000000 -0.46100000 0.28900000 -1.71585200 4.06600000 -2.03300000 -C -0.25000000 -0.03900000 0.21100000 1.71585200 0.00000000 -2.03300000 -C 0.28900000 0.25000000 -0.46100000 -2.03300000 -1.71585200 4.06600000 -C 0.21100000 -0.25000000 -0.03900000 -2.03300000 1.71585200 0.00000000 -C -0.46100000 0.28900000 0.25000000 4.06600000 -2.03300000 -1.71585200 -C -0.03900000 0.21100000 -0.25000000 0.00000000 -2.03300000 1.71585200 -C 0.03900000 -0.25000000 -0.21100000 -2.03300000 0.31714800 0.00000000 -C 0.46100000 0.25000000 -0.28900000 -2.03300000 -0.31714800 4.06600000 -C -0.25000000 -0.21100000 0.03900000 0.31714800 0.00000000 -2.03300000 -C 0.25000000 -0.28900000 0.46100000 -0.31714800 4.06600000 -2.03300000 -C -0.21100000 0.03900000 -0.25000000 0.00000000 -2.03300000 0.31714800 -C -0.28900000 0.46100000 0.25000000 4.06600000 -2.03300000 -0.31714800 + SCALED + #replace Pu by Fe + Fe 0.10000000 0.10000000 0.10000000 0.40660000 0.40660000 0.40660000 + Fe 0.50000000 0.00000000 0.40000000 -0.40660000 3.65940000 0.40660000 + Fe 0.00000000 0.40000000 0.50000000 3.65940000 0.40660000 -0.40660000 + Fe 0.40000000 0.50000000 0.00000000 0.40660000 -0.40660000 3.65940000 + Fe -0.40000000 -0.40000000 -0.40000000 -1.62640000 -1.62640000 -1.62640000 + Fe 0.50000000 0.00000000 -0.10000000 -2.43960000 1.62640000 2.43960000 + Fe -0.10000000 0.50000000 0.00000000 2.43960000 -2.43960000 1.62640000 + Fe 0.00000000 -0.10000000 0.50000000 1.62640000 2.43960000 -2.43960000 + C 0.25000000 -0.46100000 0.28900000 -1.71585200 4.06600000 -2.03300000 + C -0.25000000 -0.03900000 0.21100000 1.71585200 0.00000000 -2.03300000 + C 0.28900000 0.25000000 -0.46100000 -2.03300000 -1.71585200 4.06600000 + C 0.21100000 -0.25000000 -0.03900000 -2.03300000 1.71585200 0.00000000 + C -0.46100000 0.28900000 0.25000000 4.06600000 -2.03300000 -1.71585200 + C -0.03900000 0.21100000 -0.25000000 0.00000000 -2.03300000 1.71585200 + C 0.03900000 -0.25000000 -0.21100000 -2.03300000 0.31714800 0.00000000 + C 0.46100000 0.25000000 -0.28900000 -2.03300000 -0.31714800 4.06600000 + C -0.25000000 -0.21100000 0.03900000 0.31714800 0.00000000 -2.03300000 + C 0.25000000 -0.28900000 0.46100000 -0.31714800 4.06600000 -2.03300000 + C -0.21100000 0.03900000 -0.25000000 0.00000000 -2.03300000 0.31714800 + C -0.28900000 0.46100000 0.25000000 4.06600000 -2.03300000 -0.31714800 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY <4>3m - &END - &END + CHECK_SYMMETRY <4>3m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_31_C3Pu2 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_31_Cu5Zn8.inp b/tests/QS/regtest-sym-3/c_31_Cu5Zn8.inp index 88cbb85f8d..df739eabff 100644 --- a/tests/QS/regtest-sym-3/c_31_Cu5Zn8.inp +++ b/tests/QS/regtest-sym-3/c_31_Cu5Zn8.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_31_Cu5Zn8 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,51 +17,47 @@ &END DFT &SUBSYS &CELL -#gamma Brass Cu_5 Zn_8 & I(-4)3m - T_d^3 #217 (c^2eg) & cF52 - A -4.43450000 4.43450000 4.43450000 - B 4.43450000 -4.43450000 4.43450000 - C 4.43450000 4.43450000 -4.43450000 + #gamma Brass Cu_5 Zn_8 & I(-4)3m - T_d^3 #217 (c^2eg) & cF52 + A -4.43450000 4.43450000 4.43450000 + B 4.43450000 -4.43450000 4.43450000 + C 4.43450000 4.43450000 -4.43450000 &END CELL &COORD - SCALED -Zn 0.21780000 0.21780000 0.21780000 0.96583410 0.96583410 0.96583410 -Zn -0.21780000 0.00000000 0.00000000 0.96583410 -0.96583410 -0.96583410 -Zn 0.00000000 -0.21780000 0.00000000 -0.96583410 0.96583410 -0.96583410 -Zn 0.00000000 0.00000000 -0.21780000 -0.96583410 -0.96583410 0.96583410 -Cu -0.34400000 -0.34400000 -0.34400000 -1.52546800 -1.52546800 -1.52546800 -Cu 0.34400000 0.00000000 0.00000000 -1.52546800 1.52546800 1.52546800 -Cu 0.00000000 0.34400000 0.00000000 1.52546800 -1.52546800 1.52546800 -Cu 0.00000000 0.00000000 0.34400000 1.52546800 1.52546800 -1.52546800 -Cu 0.00000000 0.35580000 0.35580000 3.15559020 0.00000000 0.00000000 -Cu 0.00000000 -0.35580000 -0.35580000 -3.15559020 0.00000000 0.00000000 -Cu 0.35580000 0.00000000 0.35580000 0.00000000 3.15559020 0.00000000 -Cu -0.35580000 0.00000000 -0.35580000 0.00000000 -3.15559020 0.00000000 -Cu 0.35580000 0.35580000 0.00000000 0.00000000 0.00000000 3.15559020 -Cu -0.35580000 -0.35580000 0.00000000 0.00000000 0.00000000 -3.15559020 -Zn 0.34940000 0.34940000 0.62560000 2.77422320 2.77422320 0.32460540 -Zn -0.27620000 -0.27620000 -0.62560000 -2.77422320 -2.77422320 0.32460540 -Zn 0.27620000 -0.34940000 0.00000000 -2.77422320 2.77422320 -0.32460540 -Zn -0.34940000 0.27620000 0.00000000 2.77422320 -2.77422320 -0.32460540 -Zn 0.62560000 0.34940000 0.34940000 0.32460540 2.77422320 2.77422320 -Zn -0.62560000 -0.27620000 -0.27620000 0.32460540 -2.77422320 -2.77422320 -Zn 0.00000000 0.27620000 -0.34940000 -0.32460540 -2.77422320 2.77422320 -Zn 0.00000000 -0.34940000 0.27620000 -0.32460540 2.77422320 -2.77422320 -Zn 0.34940000 0.62560000 0.34940000 2.77422320 0.32460540 2.77422320 -Zn -0.27620000 -0.62560000 -0.27620000 -2.77422320 0.32460540 -2.77422320 -Zn -0.34940000 0.00000000 0.27620000 2.77422320 -0.32460540 -2.77422320 -Zn 0.27620000 0.00000000 -0.34940000 -2.77422320 -0.32460540 2.77422320 + SCALED + Zn 0.21780000 0.21780000 0.21780000 0.96583410 0.96583410 0.96583410 + Zn -0.21780000 0.00000000 0.00000000 0.96583410 -0.96583410 -0.96583410 + Zn 0.00000000 -0.21780000 0.00000000 -0.96583410 0.96583410 -0.96583410 + Zn 0.00000000 0.00000000 -0.21780000 -0.96583410 -0.96583410 0.96583410 + Cu -0.34400000 -0.34400000 -0.34400000 -1.52546800 -1.52546800 -1.52546800 + Cu 0.34400000 0.00000000 0.00000000 -1.52546800 1.52546800 1.52546800 + Cu 0.00000000 0.34400000 0.00000000 1.52546800 -1.52546800 1.52546800 + Cu 0.00000000 0.00000000 0.34400000 1.52546800 1.52546800 -1.52546800 + Cu 0.00000000 0.35580000 0.35580000 3.15559020 0.00000000 0.00000000 + Cu 0.00000000 -0.35580000 -0.35580000 -3.15559020 0.00000000 0.00000000 + Cu 0.35580000 0.00000000 0.35580000 0.00000000 3.15559020 0.00000000 + Cu -0.35580000 0.00000000 -0.35580000 0.00000000 -3.15559020 0.00000000 + Cu 0.35580000 0.35580000 0.00000000 0.00000000 0.00000000 3.15559020 + Cu -0.35580000 -0.35580000 0.00000000 0.00000000 0.00000000 -3.15559020 + Zn 0.34940000 0.34940000 0.62560000 2.77422320 2.77422320 0.32460540 + Zn -0.27620000 -0.27620000 -0.62560000 -2.77422320 -2.77422320 0.32460540 + Zn 0.27620000 -0.34940000 0.00000000 -2.77422320 2.77422320 -0.32460540 + Zn -0.34940000 0.27620000 0.00000000 2.77422320 -2.77422320 -0.32460540 + Zn 0.62560000 0.34940000 0.34940000 0.32460540 2.77422320 2.77422320 + Zn -0.62560000 -0.27620000 -0.27620000 0.32460540 -2.77422320 -2.77422320 + Zn 0.00000000 0.27620000 -0.34940000 -0.32460540 -2.77422320 2.77422320 + Zn 0.00000000 -0.34940000 0.27620000 -0.32460540 2.77422320 -2.77422320 + Zn 0.34940000 0.62560000 0.34940000 2.77422320 0.32460540 2.77422320 + Zn -0.27620000 -0.62560000 -0.27620000 -2.77422320 0.32460540 -2.77422320 + Zn -0.34940000 0.00000000 0.27620000 2.77422320 -0.32460540 -2.77422320 + Zn 0.27620000 0.00000000 -0.34940000 -2.77422320 -0.32460540 2.77422320 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY <4>3m - &END - &END + CHECK_SYMMETRY <4>3m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_31_Cu5Zn8 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_31_Fe4C.inp b/tests/QS/regtest-sym-3/c_31_Fe4C.inp index dc017f62a0..a20d6becfc 100644 --- a/tests/QS/regtest-sym-3/c_31_Fe4C.inp +++ b/tests/QS/regtest-sym-3/c_31_Fe4C.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_31_Fe4C + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,30 +17,26 @@ &END DFT &SUBSYS &CELL -#Fe_4 C & P(-4)3m (#215) & cP5 - A 3.87800000 .00000000 .00000000 - B .00000000 3.87800000 .00000000 - C .00000000 .00000000 3.87800000 + #Fe_4 C & P(-4)3m (#215) & cP5 + A 3.87800000 .00000000 .00000000 + B .00000000 3.87800000 .00000000 + C .00000000 .00000000 3.87800000 &END CELL &COORD - SCALED -C .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -Fe .26500000 .26500000 .26500000 1.02767000 1.02767000 1.02767000 -Fe .26500000 -.26500000 -.26500000 1.02767000 -1.02767000 -1.02767000 -Fe -.26500000 .26500000 -.26500000 -1.02767000 1.02767000 -1.02767000 -Fe -.26500000 -.26500000 .26500000 -1.02767000 -1.02767000 1.02767000 + SCALED + C .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 + Fe .26500000 .26500000 .26500000 1.02767000 1.02767000 1.02767000 + Fe .26500000 -.26500000 -.26500000 1.02767000 -1.02767000 -1.02767000 + Fe -.26500000 .26500000 -.26500000 -1.02767000 1.02767000 -1.02767000 + Fe -.26500000 -.26500000 .26500000 -1.02767000 -1.02767000 1.02767000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY <4>3m - &END - &END + CHECK_SYMMETRY <4>3m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_31_Fe4C - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_31_MgAgAs.inp b/tests/QS/regtest-sym-3/c_31_MgAgAs.inp index 2c55477430..09c28b1309 100644 --- a/tests/QS/regtest-sym-3/c_31_MgAgAs.inp +++ b/tests/QS/regtest-sym-3/c_31_MgAgAs.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_31_MgAgAs + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,28 +17,24 @@ &END DFT &SUBSYS &CELL -#C1_b & F(-4)3m (#216) & cF12 & MgAgAs (Half Heusler) / AlLiSi (previous version had As and Ag switched) - A .00000000 3.10500000 3.10500000 - B 3.10500000 .00000000 3.10500000 - C 3.10500000 3.10500000 .00000000 + #C1_b & F(-4)3m (#216) & cF12 & MgAgAs (Half Heusler) / AlLiSi (previous version had As and Ag switched) + A .00000000 3.10500000 3.10500000 + B 3.10500000 .00000000 3.10500000 + C 3.10500000 3.10500000 .00000000 &END CELL &COORD - SCALED -Mg .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -Ag .50000000 .50000000 .50000000 3.10500000 3.10500000 3.10500000 -As .25000000 .25000000 .25000000 1.55250000 1.55250000 1.55250000 + SCALED + Mg .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 + Ag .50000000 .50000000 .50000000 3.10500000 3.10500000 3.10500000 + As .25000000 .25000000 .25000000 1.55250000 1.55250000 1.55250000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY <4>3m - &END - &END + CHECK_SYMMETRY <4>3m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_31_MgAgAs - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_31_MgSnCu4.inp b/tests/QS/regtest-sym-3/c_31_MgSnCu4.inp index b28aa15c17..cba1c4113d 100644 --- a/tests/QS/regtest-sym-3/c_31_MgSnCu4.inp +++ b/tests/QS/regtest-sym-3/c_31_MgSnCu4.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_31_MgSnCu4 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,31 +17,27 @@ &END DFT &SUBSYS &CELL -#Mg Sn Cu_4 & F(-4)3m-T_d^2 #216 & cF24 & Pearson, Alloys, p. 656 - A 0.00000000 3.52183664 3.52183664 - B 3.52183664 0.00000000 3.52183664 - C 3.52183664 3.52183664 0.00000000 + #Mg Sn Cu_4 & F(-4)3m-T_d^2 #216 & cF24 & Pearson, Alloys, p. 656 + A 0.00000000 3.52183664 3.52183664 + B 3.52183664 0.00000000 3.52183664 + C 3.52183664 3.52183664 0.00000000 &END CELL &COORD - SCALED -Mg 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.25000000 0.25000000 0.25000000 1.76091832 1.76091832 1.76091832 -Cu -0.37500000 -0.37500000 -0.37500000 -2.64137748 -2.64137748 -2.64137748 -Cu 1.12500000 -0.37500000 -0.37500000 -2.64137748 2.64137748 2.64137748 -Cu -0.37500000 1.12500000 -0.37500000 2.64137748 -2.64137748 2.64137748 -Cu -0.37500000 -0.37500000 1.12500000 2.64137748 2.64137748 -2.64137748 + SCALED + Mg 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Sn 0.25000000 0.25000000 0.25000000 1.76091832 1.76091832 1.76091832 + Cu -0.37500000 -0.37500000 -0.37500000 -2.64137748 -2.64137748 -2.64137748 + Cu 1.12500000 -0.37500000 -0.37500000 -2.64137748 2.64137748 2.64137748 + Cu -0.37500000 1.12500000 -0.37500000 2.64137748 -2.64137748 2.64137748 + Cu -0.37500000 -0.37500000 1.12500000 2.64137748 2.64137748 -2.64137748 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY <4>3m - &END - &END + CHECK_SYMMETRY <4>3m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_31_MgSnCu4 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_31_SiF4.inp b/tests/QS/regtest-sym-3/c_31_SiF4.inp index 4ccab1e5da..2acf13b59b 100644 --- a/tests/QS/regtest-sym-3/c_31_SiF4.inp +++ b/tests/QS/regtest-sym-3/c_31_SiF4.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_31_SiF4 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,30 +17,26 @@ &END DFT &SUBSYS &CELL -#Si F_4 & I(-4)3m-T_d^3 #197 & cI10 & Wyckoff, Vol. II, p 127 - A -2.70500000 2.70500000 2.70500000 - B 2.70500000 -2.70500000 2.70500000 - C 2.70500000 2.70500000 -2.70500000 + #Si F_4 & I(-4)3m-T_d^3 #197 & cI10 & Wyckoff, Vol. II, p 127 + A -2.70500000 2.70500000 2.70500000 + B 2.70500000 -2.70500000 2.70500000 + C 2.70500000 2.70500000 -2.70500000 &END CELL &COORD - SCALED -Si 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -F 0.33000000 0.33000000 0.33000000 0.89265000 0.89265000 0.89265000 -F -0.33000000 0.00000000 0.00000000 0.89265000 -0.89265000 -0.89265000 -F 0.00000000 -0.33000000 0.00000000 -0.89265000 0.89265000 -0.89265000 -F 0.00000000 0.00000000 -0.33000000 -0.89265000 -0.89265000 0.89265000 + SCALED + Si 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + F 0.33000000 0.33000000 0.33000000 0.89265000 0.89265000 0.89265000 + F -0.33000000 0.00000000 0.00000000 0.89265000 -0.89265000 -0.89265000 + F 0.00000000 -0.33000000 0.00000000 -0.89265000 0.89265000 -0.89265000 + F 0.00000000 0.00000000 -0.33000000 -0.89265000 -0.89265000 0.89265000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY <4>3m - &END - &END + CHECK_SYMMETRY <4>3m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_31_SiF4 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_31_aMn.inp b/tests/QS/regtest-sym-3/c_31_aMn.inp index 796757365d..fff523f023 100644 --- a/tests/QS/regtest-sym-3/c_31_aMn.inp +++ b/tests/QS/regtest-sym-3/c_31_aMn.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT c_31_aMn + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -5,7 +10,7 @@ &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -13,54 +18,50 @@ &END DFT &SUBSYS &CELL -#alpha Mn & I(-4)3m-T_d^3 #217 (acg^2) & A12 & cI58 & Donohue, p 192 - A -4.45640000 4.45640000 4.45640000 - B 4.45640000 -4.45640000 4.45640000 - C 4.45640000 4.45640000 -4.45640000 + #alpha Mn & I(-4)3m-T_d^3 #217 (acg^2) & A12 & cI58 & Donohue, p 192 + A -4.45640000 4.45640000 4.45640000 + B 4.45640000 -4.45640000 4.45640000 + C 4.45640000 4.45640000 -4.45640000 &END CELL &COORD - SCALED -Mn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Mn 0.63574000 0.63574000 0.63574000 2.83311174 2.83311174 2.83311174 -Mn -0.63574000 0.00000000 0.00000000 2.83311174 -2.83311174 -2.83311174 -Mn 0.00000000 -0.63574000 0.00000000 -2.83311174 2.83311174 -2.83311174 -Mn 0.00000000 0.00000000 -0.63574000 -2.83311174 -2.83311174 2.83311174 -Mn 0.39163000 0.39163000 0.71412000 3.18240437 3.18240437 0.30811550 -Mn -0.32249000 -0.32249000 -0.71412000 -3.18240437 -3.18240437 0.30811550 -Mn 0.32249000 -0.39163000 0.00000000 -3.18240437 3.18240437 -0.30811550 -Mn -0.39163000 0.32249000 0.00000000 3.18240437 -3.18240437 -0.30811550 -Mn 0.71412000 0.39163000 0.39163000 0.30811550 3.18240437 3.18240437 -Mn -0.71412000 -0.32249000 -0.32249000 0.30811550 -3.18240437 -3.18240437 -Mn 0.00000000 0.32249000 -0.39163000 -0.30811550 -3.18240437 3.18240437 -Mn 0.00000000 -0.39163000 0.32249000 -0.30811550 3.18240437 -3.18240437 -Mn 0.39163000 0.71412000 0.39163000 3.18240437 0.30811550 3.18240437 -Mn -0.32249000 -0.71412000 -0.32249000 -3.18240437 0.30811550 -3.18240437 -Mn -0.39163000 0.00000000 0.32249000 3.18240437 -0.30811550 -3.18240437 -Mn 0.32249000 0.00000000 -0.39163000 -3.18240437 -0.30811550 3.18240437 -Mn 0.37152000 0.37152000 0.17916000 0.79840862 0.79840862 2.51287483 -Mn 0.19236000 0.19236000 -0.17916000 -0.79840862 -0.79840862 2.51287483 -Mn -0.19236000 -0.37152000 0.00000000 -0.79840862 0.79840862 -2.51287483 -Mn -0.37152000 -0.19236000 0.00000000 0.79840862 -0.79840862 -2.51287483 -Mn 0.17916000 0.37152000 0.37152000 2.51287483 0.79840862 0.79840862 -Mn -0.17916000 0.19236000 0.19236000 2.51287483 -0.79840862 -0.79840862 -Mn 0.00000000 -0.19236000 -0.37152000 -2.51287483 -0.79840862 0.79840862 -Mn 0.00000000 -0.37152000 -0.19236000 -2.51287483 0.79840862 -0.79840862 -Mn 0.37152000 0.17916000 0.37152000 0.79840862 2.51287483 0.79840862 -Mn 0.19236000 -0.17916000 0.19236000 -0.79840862 2.51287483 -0.79840862 -Mn -0.37152000 0.00000000 -0.19236000 0.79840862 -2.51287483 -0.79840862 -Mn -0.19236000 0.00000000 -0.37152000 -0.79840862 -2.51287483 0.79840862 + SCALED + Mn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Mn 0.63574000 0.63574000 0.63574000 2.83311174 2.83311174 2.83311174 + Mn -0.63574000 0.00000000 0.00000000 2.83311174 -2.83311174 -2.83311174 + Mn 0.00000000 -0.63574000 0.00000000 -2.83311174 2.83311174 -2.83311174 + Mn 0.00000000 0.00000000 -0.63574000 -2.83311174 -2.83311174 2.83311174 + Mn 0.39163000 0.39163000 0.71412000 3.18240437 3.18240437 0.30811550 + Mn -0.32249000 -0.32249000 -0.71412000 -3.18240437 -3.18240437 0.30811550 + Mn 0.32249000 -0.39163000 0.00000000 -3.18240437 3.18240437 -0.30811550 + Mn -0.39163000 0.32249000 0.00000000 3.18240437 -3.18240437 -0.30811550 + Mn 0.71412000 0.39163000 0.39163000 0.30811550 3.18240437 3.18240437 + Mn -0.71412000 -0.32249000 -0.32249000 0.30811550 -3.18240437 -3.18240437 + Mn 0.00000000 0.32249000 -0.39163000 -0.30811550 -3.18240437 3.18240437 + Mn 0.00000000 -0.39163000 0.32249000 -0.30811550 3.18240437 -3.18240437 + Mn 0.39163000 0.71412000 0.39163000 3.18240437 0.30811550 3.18240437 + Mn -0.32249000 -0.71412000 -0.32249000 -3.18240437 0.30811550 -3.18240437 + Mn -0.39163000 0.00000000 0.32249000 3.18240437 -0.30811550 -3.18240437 + Mn 0.32249000 0.00000000 -0.39163000 -3.18240437 -0.30811550 3.18240437 + Mn 0.37152000 0.37152000 0.17916000 0.79840862 0.79840862 2.51287483 + Mn 0.19236000 0.19236000 -0.17916000 -0.79840862 -0.79840862 2.51287483 + Mn -0.19236000 -0.37152000 0.00000000 -0.79840862 0.79840862 -2.51287483 + Mn -0.37152000 -0.19236000 0.00000000 0.79840862 -0.79840862 -2.51287483 + Mn 0.17916000 0.37152000 0.37152000 2.51287483 0.79840862 0.79840862 + Mn -0.17916000 0.19236000 0.19236000 2.51287483 -0.79840862 -0.79840862 + Mn 0.00000000 -0.19236000 -0.37152000 -2.51287483 -0.79840862 0.79840862 + Mn 0.00000000 -0.37152000 -0.19236000 -2.51287483 0.79840862 -0.79840862 + Mn 0.37152000 0.17916000 0.37152000 0.79840862 2.51287483 0.79840862 + Mn 0.19236000 -0.17916000 0.19236000 -0.79840862 2.51287483 -0.79840862 + Mn -0.37152000 0.00000000 -0.19236000 0.79840862 -2.51287483 -0.79840862 + Mn -0.19236000 0.00000000 -0.37152000 -0.79840862 -2.51287483 0.79840862 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY <4>3m - &END - &END + CHECK_SYMMETRY <4>3m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_31_aMn - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_31_cl16.inp b/tests/QS/regtest-sym-3/c_31_cl16.inp index 2c65b3b8f0..97aef1ff3b 100644 --- a/tests/QS/regtest-sym-3/c_31_cl16.inp +++ b/tests/QS/regtest-sym-3/c_31_cl16.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_31_cl16 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,33 +17,29 @@ &END DFT &SUBSYS &CELL -#Li & cI16 & I(-4)3d-T_d^6 & Hanfland et al., Nature 408, 174-8 (9 November 2000) - A -2.63580000 2.63580000 2.63580000 - B 2.63580000 -2.63580000 2.63580000 - C 2.63580000 2.63580000 -2.63580000 + #Li & cI16 & I(-4)3d-T_d^6 & Hanfland et al., Nature 408, 174-8 (9 November 2000) + A -2.63580000 2.63580000 2.63580000 + B 2.63580000 -2.63580000 2.63580000 + C 2.63580000 2.63580000 -2.63580000 &END CELL &COORD - SCALED -Li 0.09800000 0.09800000 0.09800000 0.25830840 0.25830840 0.25830840 -Li -0.40200000 -0.40200000 -0.40200000 -1.05959160 -1.05959160 -1.05959160 -Li 0.40200000 0.50000000 0.00000000 0.25830840 -0.25830840 2.37749160 -Li -0.09800000 0.50000000 0.00000000 1.57620840 -1.57620840 1.05959160 -Li 0.00000000 0.40200000 0.50000000 2.37749160 0.25830840 -0.25830840 -Li 0.00000000 -0.09800000 0.50000000 1.05959160 1.57620840 -1.57620840 -Li 0.50000000 0.00000000 0.40200000 -0.25830840 2.37749160 0.25830840 -Li 0.50000000 0.00000000 -0.09800000 -1.57620840 1.05959160 1.57620840 + SCALED + Li 0.09800000 0.09800000 0.09800000 0.25830840 0.25830840 0.25830840 + Li -0.40200000 -0.40200000 -0.40200000 -1.05959160 -1.05959160 -1.05959160 + Li 0.40200000 0.50000000 0.00000000 0.25830840 -0.25830840 2.37749160 + Li -0.09800000 0.50000000 0.00000000 1.57620840 -1.57620840 1.05959160 + Li 0.00000000 0.40200000 0.50000000 2.37749160 0.25830840 -0.25830840 + Li 0.00000000 -0.09800000 0.50000000 1.05959160 1.57620840 -1.57620840 + Li 0.50000000 0.00000000 0.40200000 -0.25830840 2.37749160 0.25830840 + Li 0.50000000 0.00000000 -0.09800000 -1.57620840 1.05959160 1.57620840 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY <4>3m - &END - &END + CHECK_SYMMETRY <4>3m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_31_cl16 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_31_sulvanite.inp b/tests/QS/regtest-sym-3/c_31_sulvanite.inp index a7a904d6e7..7b67fcabec 100644 --- a/tests/QS/regtest-sym-3/c_31_sulvanite.inp +++ b/tests/QS/regtest-sym-3/c_31_sulvanite.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_31_sulvanite + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,33 +17,29 @@ &END DFT &SUBSYS &CELL -#Cu_3S_4V & Sulvanite & P(-4)3m #215 T^1_d & H2_4 & cP8 - A 5.39120000 .00000000 .00000000 - B .00000000 5.39120000 .00000000 - C .00000000 .00000000 5.39120000 + #Cu_3S_4V & Sulvanite & P(-4)3m #215 T^1_d & H2_4 & cP8 + A 5.39120000 .00000000 .00000000 + B .00000000 5.39120000 .00000000 + C .00000000 .00000000 5.39120000 &END CELL &COORD - SCALED -V .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -Cu .50000000 .00000000 .00000000 2.69560000 .00000000 .00000000 -Cu .00000000 .50000000 .00000000 .00000000 2.69560000 .00000000 -Cu .00000000 .00000000 .50000000 .00000000 .00000000 2.69560000 -S .23720007 .23720007 .23720007 1.27879300 1.27879300 1.27879300 -S .23720007 -.23720007 -.23720007 1.27879300 -1.27879300 -1.27879300 -S -.23720007 .23720007 -.23720007 -1.27879300 1.27879300 -1.27879300 -S -.23720007 -.23720007 .23720007 -1.27879300 -1.27879300 1.27879300 + SCALED + V .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 + Cu .50000000 .00000000 .00000000 2.69560000 .00000000 .00000000 + Cu .00000000 .50000000 .00000000 .00000000 2.69560000 .00000000 + Cu .00000000 .00000000 .50000000 .00000000 .00000000 2.69560000 + S .23720007 .23720007 .23720007 1.27879300 1.27879300 1.27879300 + S .23720007 -.23720007 -.23720007 1.27879300 -1.27879300 -1.27879300 + S -.23720007 .23720007 -.23720007 -1.27879300 1.27879300 -1.27879300 + S -.23720007 -.23720007 .23720007 -1.27879300 -1.27879300 1.27879300 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY <4>3m - &END - &END + CHECK_SYMMETRY <4>3m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_31_sulvanite - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_31_zincblende.inp b/tests/QS/regtest-sym-3/c_31_zincblende.inp index c10b83c102..0358467971 100644 --- a/tests/QS/regtest-sym-3/c_31_zincblende.inp +++ b/tests/QS/regtest-sym-3/c_31_zincblende.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_31_zincblende + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,27 +17,23 @@ &END DFT &SUBSYS &CELL -#ZnS (Zincblende) & Fm(-3)m-T_d^2 #216 & cF8 & B3 & Wyckoff v I p 108-110 - A 0.00000000 2.70465000 2.70465000 - B 2.70465000 0.00000000 2.70465000 - C 2.70465000 2.70465000 0.00000000 + #ZnS (Zincblende) & Fm(-3)m-T_d^2 #216 & cF8 & B3 & Wyckoff v I p 108-110 + A 0.00000000 2.70465000 2.70465000 + B 2.70465000 0.00000000 2.70465000 + C 2.70465000 2.70465000 0.00000000 &END CELL &COORD - SCALED -Zn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 0.25000000 0.25000000 0.25000000 1.35232500 1.35232500 1.35232500 + SCALED + Zn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + S 0.25000000 0.25000000 0.25000000 1.35232500 1.35232500 1.35232500 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY <4>3m - &END - &END + CHECK_SYMMETRY <4>3m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_31_zincblende - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_32_Ag2O.inp b/tests/QS/regtest-sym-3/c_32_Ag2O.inp index fa86ab03a1..9e066d3ccd 100644 --- a/tests/QS/regtest-sym-3/c_32_Ag2O.inp +++ b/tests/QS/regtest-sym-3/c_32_Ag2O.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_32_Ag2O + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,31 +17,27 @@ &END DFT &SUBSYS &CELL -#Ag_2 O (Cuprite) Pn(-3)m (#224) & cP6 & C3 - A 4.72300000 .00000000 .00000000 - B .00000000 4.72300000 .00000000 - C .00000000 .00000000 4.72300000 + #Ag_2 O (Cuprite) Pn(-3)m (#224) & cP6 & C3 + A 4.72300000 .00000000 .00000000 + B .00000000 4.72300000 .00000000 + C .00000000 .00000000 4.72300000 &END CELL &COORD - SCALED -Ag .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -Ag .00000000 .50000000 .50000000 .00000000 2.36150000 2.36150000 -Ag .50000000 .00000000 .50000000 2.36150000 .00000000 2.36150000 -Ag .50000000 .50000000 .00000000 2.36150000 2.36150000 .00000000 -O .25000000 .25000000 .25000000 1.18075000 1.18075000 1.18075000 -O .75000000 .75000000 .75000000 3.54225000 3.54225000 3.54225000 + SCALED + Ag .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 + Ag .00000000 .50000000 .50000000 .00000000 2.36150000 2.36150000 + Ag .50000000 .00000000 .50000000 2.36150000 .00000000 2.36150000 + Ag .50000000 .50000000 .00000000 2.36150000 2.36150000 .00000000 + O .25000000 .25000000 .25000000 1.18075000 1.18075000 1.18075000 + O .75000000 .75000000 .75000000 3.54225000 3.54225000 3.54225000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY m<3>m - &END - &END + CHECK_SYMMETRY m<3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_32_Ag2O - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_32_aPo.inp b/tests/QS/regtest-sym-3/c_32_aPo.inp index 3c7f84893a..0ec35df1a5 100644 --- a/tests/QS/regtest-sym-3/c_32_aPo.inp +++ b/tests/QS/regtest-sym-3/c_32_aPo.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_32_aPo + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,27 +17,23 @@ &END DFT &SUBSYS &CELL -#Po & Pm(-3)m-O_h^1 #221 & cP1 & A_h & Kittel, 23 - A 3.34000000 0.00000000 0.00000000 - B 0.00000000 3.34000000 0.00000000 - C 0.00000000 0.00000000 3.34000000 + #Po & Pm(-3)m-O_h^1 #221 & cP1 & A_h & Kittel, 23 + A 3.34000000 0.00000000 0.00000000 + B 0.00000000 3.34000000 0.00000000 + C 0.00000000 0.00000000 3.34000000 &END CELL &COORD - SCALED -#replace Po by Ni -Ni 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + SCALED + #replace Po by Ni + Ni 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY m<3>m - &END - &END + CHECK_SYMMETRY m<3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_32_aPo - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-3/c_32_aReO3.inp b/tests/QS/regtest-sym-3/c_32_aReO3.inp index e7ea5ebce5..f4c27460fe 100644 --- a/tests/QS/regtest-sym-3/c_32_aReO3.inp +++ b/tests/QS/regtest-sym-3/c_32_aReO3.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT c_32_aReO3 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -5,7 +10,7 @@ &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -13,29 +18,25 @@ &END DFT &SUBSYS &CELL -#alpha Re O_3 & Pm(-3)m (#221) & cP4 & D0_9 - A 3.74774000 .00000000 .00000000 - B .00000000 3.74774000 .00000000 - C .00000000 .00000000 3.74774000 + #alpha Re O_3 & Pm(-3)m (#221) & cP4 & D0_9 + A 3.74774000 .00000000 .00000000 + B .00000000 3.74774000 .00000000 + C .00000000 .00000000 3.74774000 &END CELL &COORD - SCALED -Re .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -O .50000000 .00000000 .00000000 1.87387000 .00000000 .00000000 -O .00000000 .50000000 .00000000 .00000000 1.87387000 .00000000 -O .00000000 .00000000 .50000000 .00000000 .00000000 1.87387000 + SCALED + Re .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 + O .50000000 .00000000 .00000000 1.87387000 .00000000 .00000000 + O .00000000 .50000000 .00000000 .00000000 1.87387000 .00000000 + O .00000000 .00000000 .50000000 .00000000 .00000000 1.87387000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY m<3>m - &END - &END + CHECK_SYMMETRY m<3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_32_aReO3 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_32_B6Cu.inp b/tests/QS/regtest-sym-4/c_32_B6Cu.inp index 36edcb676a..8e20282742 100644 --- a/tests/QS/regtest-sym-4/c_32_B6Cu.inp +++ b/tests/QS/regtest-sym-4/c_32_B6Cu.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_32_B6Cu + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,32 +17,28 @@ &END DFT &SUBSYS &CELL -#B_6 Ca & Pm(-3)m & #221 & cP7 & D2_1 - A 4.14500000 .00000000 .00000000 - B .00000000 4.14500000 .00000000 - C .00000000 .00000000 4.14500000 + #B_6 Ca & Pm(-3)m & #221 & cP7 & D2_1 + A 4.14500000 .00000000 .00000000 + B .00000000 4.14500000 .00000000 + C .00000000 .00000000 4.14500000 &END CELL &COORD - SCALED -Ca .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -B .20700000 .50000000 .50000000 .85801500 2.07250000 2.07250000 -B -.20700000 .50000000 .50000000 -.85801500 2.07250000 2.07250000 -B .50000000 .20700000 .50000000 2.07250000 .85801500 2.07250000 -B .50000000 -.20700000 .50000000 2.07250000 -.85801500 2.07250000 -B .50000000 .50000000 .20700000 2.07250000 2.07250000 .85801500 -B .50000000 .50000000 -.20700000 2.07250000 2.07250000 -.85801500 + SCALED + Ca .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 + B .20700000 .50000000 .50000000 .85801500 2.07250000 2.07250000 + B -.20700000 .50000000 .50000000 -.85801500 2.07250000 2.07250000 + B .50000000 .20700000 .50000000 2.07250000 .85801500 2.07250000 + B .50000000 -.20700000 .50000000 2.07250000 -.85801500 2.07250000 + B .50000000 .50000000 .20700000 2.07250000 2.07250000 .85801500 + B .50000000 .50000000 -.20700000 2.07250000 2.07250000 -.85801500 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY m<3>m - &END - &END + CHECK_SYMMETRY m<3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_32_B6Cu - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_32_BaHg11.inp b/tests/QS/regtest-sym-4/c_32_BaHg11.inp index e0ad171c62..bf7fff4d3c 100644 --- a/tests/QS/regtest-sym-4/c_32_BaHg11.inp +++ b/tests/QS/regtest-sym-4/c_32_BaHg11.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_32_BaHg11 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,61 +17,57 @@ &END DFT &SUBSYS &CELL -#Ba Hg_{11} & Pm(-3)m-O_h^1 #221 & cP36 & D2_e & Pearon's Alloys pp. 751-3 - A 9.60000000 0.00000000 0.00000000 - B 0.00000000 9.60000000 0.00000000 - C 0.00000000 0.00000000 9.60000000 + #Ba Hg_{11} & Pm(-3)m-O_h^1 #221 & cP36 & D2_e & Pearon's Alloys pp. 751-3 + A 9.60000000 0.00000000 0.00000000 + B 0.00000000 9.60000000 0.00000000 + C 0.00000000 0.00000000 9.60000000 &END CELL &COORD - SCALED -Ba 0.50000000 0.00000000 0.00000000 4.80000000 0.00000000 0.00000000 -Ba 0.00000000 0.50000000 0.00000000 0.00000000 4.80000000 0.00000000 -Ba 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 4.80000000 -Hg 0.50000000 0.50000000 0.50000000 4.80000000 4.80000000 4.80000000 -Hg 0.15500000 0.15500000 0.15500000 1.48800000 1.48800000 1.48800000 -Hg -0.15500000 0.15500000 0.15500000 -1.48800000 1.48800000 1.48800000 -Hg 0.15500000 -0.15500000 0.15500000 1.48800000 -1.48800000 1.48800000 -Hg 0.15500000 0.15500000 -0.15500000 1.48800000 1.48800000 -1.48800000 -Hg -0.15500000 -0.15500000 -0.15500000 -1.48800000 -1.48800000 -1.48800000 -Hg 0.15500000 -0.15500000 -0.15500000 1.48800000 -1.48800000 -1.48800000 -Hg -0.15500000 0.15500000 -0.15500000 -1.48800000 1.48800000 -1.48800000 -Hg -0.15500000 -0.15500000 0.15500000 -1.48800000 -1.48800000 1.48800000 -Hg 0.00000000 0.34500000 0.34500000 0.00000000 3.31200000 3.31200000 -Hg 0.34500000 0.00000000 0.34500000 3.31200000 0.00000000 3.31200000 -Hg 0.34500000 0.34500000 0.00000000 3.31200000 3.31200000 0.00000000 -Hg 0.00000000 0.34500000 -0.34500000 0.00000000 3.31200000 -3.31200000 -Hg 0.34500000 0.00000000 -0.34500000 3.31200000 0.00000000 -3.31200000 -Hg 0.34500000 -0.34500000 0.00000000 3.31200000 -3.31200000 0.00000000 -Hg 0.00000000 -0.34500000 -0.34500000 0.00000000 -3.31200000 -3.31200000 -Hg -0.34500000 0.00000000 -0.34500000 -3.31200000 0.00000000 -3.31200000 -Hg -0.34500000 -0.34500000 0.00000000 -3.31200000 -3.31200000 0.00000000 -Hg 0.00000000 -0.34500000 0.34500000 0.00000000 -3.31200000 3.31200000 -Hg -0.34500000 0.00000000 0.34500000 -3.31200000 0.00000000 3.31200000 -Hg -0.34500000 0.34500000 0.00000000 -3.31200000 3.31200000 0.00000000 -Hg 0.50000000 0.27500000 0.27500000 4.80000000 2.64000000 2.64000000 -Hg 0.27500000 0.50000000 0.27500000 2.64000000 4.80000000 2.64000000 -Hg 0.27500000 0.27500000 0.50000000 2.64000000 2.64000000 4.80000000 -Hg 0.50000000 0.27500000 -0.27500000 4.80000000 2.64000000 -2.64000000 -Hg 0.27500000 0.50000000 -0.27500000 2.64000000 4.80000000 -2.64000000 -Hg 0.27500000 -0.27500000 0.50000000 2.64000000 -2.64000000 4.80000000 -Hg 0.50000000 -0.27500000 -0.27500000 4.80000000 -2.64000000 -2.64000000 -Hg -0.27500000 0.50000000 -0.27500000 -2.64000000 4.80000000 -2.64000000 -Hg -0.27500000 -0.27500000 0.50000000 -2.64000000 -2.64000000 4.80000000 -Hg 0.50000000 -0.27500000 0.27500000 4.80000000 -2.64000000 2.64000000 -Hg -0.27500000 0.50000000 0.27500000 -2.64000000 4.80000000 2.64000000 -Hg -0.27500000 0.27500000 0.50000000 -2.64000000 2.64000000 4.80000000 + SCALED + Ba 0.50000000 0.00000000 0.00000000 4.80000000 0.00000000 0.00000000 + Ba 0.00000000 0.50000000 0.00000000 0.00000000 4.80000000 0.00000000 + Ba 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 4.80000000 + Hg 0.50000000 0.50000000 0.50000000 4.80000000 4.80000000 4.80000000 + Hg 0.15500000 0.15500000 0.15500000 1.48800000 1.48800000 1.48800000 + Hg -0.15500000 0.15500000 0.15500000 -1.48800000 1.48800000 1.48800000 + Hg 0.15500000 -0.15500000 0.15500000 1.48800000 -1.48800000 1.48800000 + Hg 0.15500000 0.15500000 -0.15500000 1.48800000 1.48800000 -1.48800000 + Hg -0.15500000 -0.15500000 -0.15500000 -1.48800000 -1.48800000 -1.48800000 + Hg 0.15500000 -0.15500000 -0.15500000 1.48800000 -1.48800000 -1.48800000 + Hg -0.15500000 0.15500000 -0.15500000 -1.48800000 1.48800000 -1.48800000 + Hg -0.15500000 -0.15500000 0.15500000 -1.48800000 -1.48800000 1.48800000 + Hg 0.00000000 0.34500000 0.34500000 0.00000000 3.31200000 3.31200000 + Hg 0.34500000 0.00000000 0.34500000 3.31200000 0.00000000 3.31200000 + Hg 0.34500000 0.34500000 0.00000000 3.31200000 3.31200000 0.00000000 + Hg 0.00000000 0.34500000 -0.34500000 0.00000000 3.31200000 -3.31200000 + Hg 0.34500000 0.00000000 -0.34500000 3.31200000 0.00000000 -3.31200000 + Hg 0.34500000 -0.34500000 0.00000000 3.31200000 -3.31200000 0.00000000 + Hg 0.00000000 -0.34500000 -0.34500000 0.00000000 -3.31200000 -3.31200000 + Hg -0.34500000 0.00000000 -0.34500000 -3.31200000 0.00000000 -3.31200000 + Hg -0.34500000 -0.34500000 0.00000000 -3.31200000 -3.31200000 0.00000000 + Hg 0.00000000 -0.34500000 0.34500000 0.00000000 -3.31200000 3.31200000 + Hg -0.34500000 0.00000000 0.34500000 -3.31200000 0.00000000 3.31200000 + Hg -0.34500000 0.34500000 0.00000000 -3.31200000 3.31200000 0.00000000 + Hg 0.50000000 0.27500000 0.27500000 4.80000000 2.64000000 2.64000000 + Hg 0.27500000 0.50000000 0.27500000 2.64000000 4.80000000 2.64000000 + Hg 0.27500000 0.27500000 0.50000000 2.64000000 2.64000000 4.80000000 + Hg 0.50000000 0.27500000 -0.27500000 4.80000000 2.64000000 -2.64000000 + Hg 0.27500000 0.50000000 -0.27500000 2.64000000 4.80000000 -2.64000000 + Hg 0.27500000 -0.27500000 0.50000000 2.64000000 -2.64000000 4.80000000 + Hg 0.50000000 -0.27500000 -0.27500000 4.80000000 -2.64000000 -2.64000000 + Hg -0.27500000 0.50000000 -0.27500000 -2.64000000 4.80000000 -2.64000000 + Hg -0.27500000 -0.27500000 0.50000000 -2.64000000 -2.64000000 4.80000000 + Hg 0.50000000 -0.27500000 0.27500000 4.80000000 -2.64000000 2.64000000 + Hg -0.27500000 0.50000000 0.27500000 -2.64000000 4.80000000 2.64000000 + Hg -0.27500000 0.27500000 0.50000000 -2.64000000 2.64000000 4.80000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY m<3>m - &END - &END + CHECK_SYMMETRY m<3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_32_BaHg11 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_32_Ca33Ge.inp b/tests/QS/regtest-sym-4/c_32_Ca33Ge.inp index de64c11f1f..fe8c495d19 100644 --- a/tests/QS/regtest-sym-4/c_32_Ca33Ge.inp +++ b/tests/QS/regtest-sym-4/c_32_Ca33Ge.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_32_Ca33Ge + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,37 +17,33 @@ &END DFT &SUBSYS &CELL -#CTi_2 & Fd(-3)m & #227 & O_h^7 & cF48 - A 0.00000000 4.30000000 4.30000000 - B 4.30000000 0.00000000 4.30000000 - C 4.30000000 4.30000000 0.00000000 + #CTi_2 & Fd(-3)m & #227 & O_h^7 & cF48 + A 0.00000000 4.30000000 4.30000000 + B 4.30000000 0.00000000 4.30000000 + C 4.30000000 4.30000000 0.00000000 &END CELL &COORD - SCALED -C 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 0.00000000 1.00000000 0.50000000 6.45000000 2.15000000 4.30000000 -C 1.00000000 0.50000000 0.00000000 2.15000000 4.30000000 6.45000000 -C 0.50000000 0.00000000 1.00000000 4.30000000 6.45000000 2.15000000 -Ti 0.24500000 0.24500000 0.24500000 2.10700000 2.10700000 2.10700000 -Ti 0.24500000 1.24500000 -0.23500000 4.34300000 0.04300000 6.40700000 -Ti 1.24500000 -0.23500000 0.24500000 0.04300000 6.40700000 4.34300000 -Ti -0.23500000 0.24500000 1.24500000 6.40700000 4.34300000 0.04300000 -Ti -0.24500000 -0.24500000 -0.24500000 -2.10700000 -2.10700000 -2.10700000 -Ti -0.24500000 0.75500000 1.23500000 8.55700000 4.25700000 2.19300000 -Ti 0.75500000 1.23500000 -0.24500000 4.25700000 2.19300000 8.55700000 -Ti 1.23500000 -0.24500000 0.75500000 2.19300000 8.55700000 4.25700000 + SCALED + C 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + C 0.00000000 1.00000000 0.50000000 6.45000000 2.15000000 4.30000000 + C 1.00000000 0.50000000 0.00000000 2.15000000 4.30000000 6.45000000 + C 0.50000000 0.00000000 1.00000000 4.30000000 6.45000000 2.15000000 + Ti 0.24500000 0.24500000 0.24500000 2.10700000 2.10700000 2.10700000 + Ti 0.24500000 1.24500000 -0.23500000 4.34300000 0.04300000 6.40700000 + Ti 1.24500000 -0.23500000 0.24500000 0.04300000 6.40700000 4.34300000 + Ti -0.23500000 0.24500000 1.24500000 6.40700000 4.34300000 0.04300000 + Ti -0.24500000 -0.24500000 -0.24500000 -2.10700000 -2.10700000 -2.10700000 + Ti -0.24500000 0.75500000 1.23500000 8.55700000 4.25700000 2.19300000 + Ti 0.75500000 1.23500000 -0.24500000 4.25700000 2.19300000 8.55700000 + Ti 1.23500000 -0.24500000 0.75500000 2.19300000 8.55700000 4.25700000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY m<3>m - &END - &END + CHECK_SYMMETRY m<3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_32_Ca33Ge - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_32_Ca7Ge.inp b/tests/QS/regtest-sym-4/c_32_Ca7Ge.inp index bf874bd774..315e67140b 100644 --- a/tests/QS/regtest-sym-4/c_32_Ca7Ge.inp +++ b/tests/QS/regtest-sym-4/c_32_Ca7Ge.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_32_Ca7Ge + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,33 +17,29 @@ &END DFT &SUBSYS &CELL -#Ca_7 Ge & Fm(-3)m-O_h^5 #225 & cF32 & Pearson's Handbook Vol. IV, p. 2057 - A 0.00000000 4.72500000 4.72500000 - B 4.72500000 0.00000000 4.72500000 - C 4.72500000 4.72500000 0.00000000 + #Ca_7 Ge & Fm(-3)m-O_h^5 #225 & cF32 & Pearson's Handbook Vol. IV, p. 2057 + A 0.00000000 4.72500000 4.72500000 + B 4.72500000 0.00000000 4.72500000 + C 4.72500000 4.72500000 0.00000000 &END CELL &COORD - SCALED -Ge 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 0.50000000 0.00000000 0.00000000 0.00000000 2.36250000 2.36250000 -Ca 0.00000000 0.50000000 0.00000000 2.36250000 0.00000000 2.36250000 -Ca 0.00000000 0.00000000 0.50000000 2.36250000 2.36250000 0.00000000 -Ca 0.00000000 0.50000000 -0.50000000 0.00000000 -2.36250000 2.36250000 -Ca 0.50000000 0.00000000 -0.50000000 -2.36250000 0.00000000 2.36250000 -Ca 0.50000000 -0.50000000 0.00000000 -2.36250000 2.36250000 0.00000000 -Ca 0.50000000 0.50000000 0.50000000 4.72500000 4.72500000 4.72500000 + SCALED + Ge 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Ca 0.50000000 0.00000000 0.00000000 0.00000000 2.36250000 2.36250000 + Ca 0.00000000 0.50000000 0.00000000 2.36250000 0.00000000 2.36250000 + Ca 0.00000000 0.00000000 0.50000000 2.36250000 2.36250000 0.00000000 + Ca 0.00000000 0.50000000 -0.50000000 0.00000000 -2.36250000 2.36250000 + Ca 0.50000000 0.00000000 -0.50000000 -2.36250000 0.00000000 2.36250000 + Ca 0.50000000 -0.50000000 0.00000000 -2.36250000 2.36250000 0.00000000 + Ca 0.50000000 0.50000000 0.50000000 4.72500000 4.72500000 4.72500000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY m<3>m - &END - &END + CHECK_SYMMETRY m<3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_32_Ca7Ge - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_32_Cr23C6.inp b/tests/QS/regtest-sym-4/c_32_Cr23C6.inp index d9926622cd..d638faca57 100644 --- a/tests/QS/regtest-sym-4/c_32_Cr23C6.inp +++ b/tests/QS/regtest-sym-4/c_32_Cr23C6.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT c_32_Cr23C6 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -5,7 +10,7 @@ &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -13,54 +18,50 @@ &END DFT &SUBSYS &CELL -#Cr_{23}C_6 & Fm(-3)m-O_h^5 #225 (acefh) & cF116 & D8_4 - A 0.00000000 5.32500000 5.32500000 - B 5.32500000 0.00000000 5.32500000 - C 5.32500000 5.32500000 0.00000000 + #Cr_{23}C_6 & Fm(-3)m-O_h^5 #225 (acefh) & cF116 & D8_4 + A 0.00000000 5.32500000 5.32500000 + B 5.32500000 0.00000000 5.32500000 + C 5.32500000 5.32500000 0.00000000 &END CELL &COORD - SCALED -Mn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.25000000 0.25000000 0.25000000 2.66250000 2.66250000 2.66250000 -Fe 0.75000000 0.75000000 0.75000000 7.98750000 7.98750000 7.98750000 -C -0.27650000 0.27650000 0.27650000 2.94472500 0.00000000 0.00000000 -C 0.27650000 -0.27650000 -0.27650000 -2.94472500 0.00000000 0.00000000 -C 0.27650000 -0.27650000 0.27650000 0.00000000 2.94472500 0.00000000 -C -0.27650000 0.27650000 -0.27650000 0.00000000 -2.94472500 0.00000000 -C 0.27650000 0.27650000 -0.27650000 0.00000000 0.00000000 2.94472500 -C -0.27650000 -0.27650000 0.27650000 0.00000000 0.00000000 -2.94472500 -Ni 0.38090000 0.38090000 0.38090000 4.05658500 4.05658500 4.05658500 -Ni 0.38090000 0.38090000 -1.14270000 -4.05658500 -4.05658500 4.05658500 -Ni 0.38090000 -1.14270000 0.38090000 -4.05658500 4.05658500 -4.05658500 -Ni -1.14270000 0.38090000 0.38090000 4.05658500 -4.05658500 -4.05658500 -Ni -0.38090000 -0.38090000 -0.38090000 -4.05658500 -4.05658500 -4.05658500 -Ni -0.38090000 -0.38090000 1.14270000 4.05658500 4.05658500 -4.05658500 -Ni -0.38090000 1.14270000 -0.38090000 4.05658500 -4.05658500 4.05658500 -Ni 1.14270000 -0.38090000 -0.38090000 -4.05658500 4.05658500 4.05658500 -Cr 0.33980000 0.00000000 0.00000000 0.00000000 1.80943500 1.80943500 -Cr 0.00000000 0.33980000 -0.33980000 0.00000000 -1.80943500 1.80943500 -Cr 0.00000000 -0.33980000 0.33980000 0.00000000 1.80943500 -1.80943500 -Cr -0.33980000 0.00000000 0.00000000 0.00000000 -1.80943500 -1.80943500 -Cr 0.00000000 0.00000000 0.33980000 1.80943500 1.80943500 0.00000000 -Cr 0.33980000 -0.33980000 0.00000000 -1.80943500 1.80943500 0.00000000 -Cr -0.33980000 0.33980000 0.00000000 1.80943500 -1.80943500 0.00000000 -Cr 0.00000000 0.00000000 -0.33980000 -1.80943500 -1.80943500 0.00000000 -Cr 0.00000000 0.33980000 0.00000000 1.80943500 0.00000000 1.80943500 -Cr -0.33980000 0.00000000 0.33980000 1.80943500 0.00000000 -1.80943500 -Cr 0.33980000 0.00000000 -0.33980000 -1.80943500 0.00000000 1.80943500 -Cr 0.00000000 -0.33980000 0.00000000 -1.80943500 0.00000000 -1.80943500 + SCALED + Mn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Fe 0.25000000 0.25000000 0.25000000 2.66250000 2.66250000 2.66250000 + Fe 0.75000000 0.75000000 0.75000000 7.98750000 7.98750000 7.98750000 + C -0.27650000 0.27650000 0.27650000 2.94472500 0.00000000 0.00000000 + C 0.27650000 -0.27650000 -0.27650000 -2.94472500 0.00000000 0.00000000 + C 0.27650000 -0.27650000 0.27650000 0.00000000 2.94472500 0.00000000 + C -0.27650000 0.27650000 -0.27650000 0.00000000 -2.94472500 0.00000000 + C 0.27650000 0.27650000 -0.27650000 0.00000000 0.00000000 2.94472500 + C -0.27650000 -0.27650000 0.27650000 0.00000000 0.00000000 -2.94472500 + Ni 0.38090000 0.38090000 0.38090000 4.05658500 4.05658500 4.05658500 + Ni 0.38090000 0.38090000 -1.14270000 -4.05658500 -4.05658500 4.05658500 + Ni 0.38090000 -1.14270000 0.38090000 -4.05658500 4.05658500 -4.05658500 + Ni -1.14270000 0.38090000 0.38090000 4.05658500 -4.05658500 -4.05658500 + Ni -0.38090000 -0.38090000 -0.38090000 -4.05658500 -4.05658500 -4.05658500 + Ni -0.38090000 -0.38090000 1.14270000 4.05658500 4.05658500 -4.05658500 + Ni -0.38090000 1.14270000 -0.38090000 4.05658500 -4.05658500 4.05658500 + Ni 1.14270000 -0.38090000 -0.38090000 -4.05658500 4.05658500 4.05658500 + Cr 0.33980000 0.00000000 0.00000000 0.00000000 1.80943500 1.80943500 + Cr 0.00000000 0.33980000 -0.33980000 0.00000000 -1.80943500 1.80943500 + Cr 0.00000000 -0.33980000 0.33980000 0.00000000 1.80943500 -1.80943500 + Cr -0.33980000 0.00000000 0.00000000 0.00000000 -1.80943500 -1.80943500 + Cr 0.00000000 0.00000000 0.33980000 1.80943500 1.80943500 0.00000000 + Cr 0.33980000 -0.33980000 0.00000000 -1.80943500 1.80943500 0.00000000 + Cr -0.33980000 0.33980000 0.00000000 1.80943500 -1.80943500 0.00000000 + Cr 0.00000000 0.00000000 -0.33980000 -1.80943500 -1.80943500 0.00000000 + Cr 0.00000000 0.33980000 0.00000000 1.80943500 0.00000000 1.80943500 + Cr -0.33980000 0.00000000 0.33980000 1.80943500 0.00000000 -1.80943500 + Cr 0.33980000 0.00000000 -0.33980000 -1.80943500 0.00000000 1.80943500 + Cr 0.00000000 -0.33980000 0.00000000 -1.80943500 0.00000000 -1.80943500 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY m<3>m - &END - &END + CHECK_SYMMETRY m<3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_32_Cr23C6 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_32_Cr3Si.inp b/tests/QS/regtest-sym-4/c_32_Cr3Si.inp index e713c8ac72..720c2f05f5 100644 --- a/tests/QS/regtest-sym-4/c_32_Cr3Si.inp +++ b/tests/QS/regtest-sym-4/c_32_Cr3Si.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_32_Cr3Si + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,33 +17,29 @@ &END DFT &SUBSYS &CELL -#Cr_3 Si & Pm(-3)n-O_h^3 #223 & A15 & cP8 & Nevitt, Ch. 13 in Westbrook - A 4.55000000 0.00000000 0.00000000 - B 0.00000000 4.55000000 0.00000000 - C 0.00000000 0.00000000 4.55000000 + #Cr_3 Si & Pm(-3)n-O_h^3 #223 & A15 & cP8 & Nevitt, Ch. 13 in Westbrook + A 4.55000000 0.00000000 0.00000000 + B 0.00000000 4.55000000 0.00000000 + C 0.00000000 0.00000000 4.55000000 &END CELL &COORD - SCALED -Si 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 0.50000000 0.50000000 0.50000000 2.27500000 2.27500000 2.27500000 -Cr 0.25000000 0.50000000 0.00000000 1.13750000 2.27500000 0.00000000 -Cr 0.75000000 0.50000000 0.00000000 3.41250000 2.27500000 0.00000000 -Cr 0.00000000 0.25000000 0.50000000 0.00000000 1.13750000 2.27500000 -Cr 0.00000000 0.75000000 0.50000000 0.00000000 3.41250000 2.27500000 -Cr 0.50000000 0.00000000 0.25000000 2.27500000 0.00000000 1.13750000 -Cr 0.50000000 0.00000000 0.75000000 2.27500000 0.00000000 3.41250000 + SCALED + Si 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Si 0.50000000 0.50000000 0.50000000 2.27500000 2.27500000 2.27500000 + Cr 0.25000000 0.50000000 0.00000000 1.13750000 2.27500000 0.00000000 + Cr 0.75000000 0.50000000 0.00000000 3.41250000 2.27500000 0.00000000 + Cr 0.00000000 0.25000000 0.50000000 0.00000000 1.13750000 2.27500000 + Cr 0.00000000 0.75000000 0.50000000 0.00000000 3.41250000 2.27500000 + Cr 0.50000000 0.00000000 0.25000000 2.27500000 0.00000000 1.13750000 + Cr 0.50000000 0.00000000 0.75000000 2.27500000 0.00000000 3.41250000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY m<3>m - &END - &END + CHECK_SYMMETRY m<3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_32_Cr3Si - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_32_CsCl.inp b/tests/QS/regtest-sym-4/c_32_CsCl.inp index 48b387be7f..aa5e826151 100644 --- a/tests/QS/regtest-sym-4/c_32_CsCl.inp +++ b/tests/QS/regtest-sym-4/c_32_CsCl.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_32_CsCl + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,27 +17,23 @@ &END DFT &SUBSYS &CELL -#CsCl & Pm(-3)m-O_h^1 #221 & cP2 & B2 & Kittel p. 17 - A 4.11000000 0.00000000 0.00000000 - B 0.00000000 4.11000000 0.00000000 - C 0.00000000 0.00000000 4.11000000 + #CsCl & Pm(-3)m-O_h^1 #221 & cP2 & B2 & Kittel p. 17 + A 4.11000000 0.00000000 0.00000000 + B 0.00000000 4.11000000 0.00000000 + C 0.00000000 0.00000000 4.11000000 &END CELL &COORD - SCALED -Cs 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 0.50000000 0.50000000 0.50000000 2.05500000 2.05500000 2.05500000 + SCALED + Cs 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Cl 0.50000000 0.50000000 0.50000000 2.05500000 2.05500000 2.05500000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY m<3>m - &END - &END + CHECK_SYMMETRY m<3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_32_CsCl - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_32_Cu2Mg.inp b/tests/QS/regtest-sym-4/c_32_Cu2Mg.inp index 2bc9e9df3e..7a23a0e636 100644 --- a/tests/QS/regtest-sym-4/c_32_Cu2Mg.inp +++ b/tests/QS/regtest-sym-4/c_32_Cu2Mg.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_32_Cu2Mg + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,31 +17,27 @@ &END DFT &SUBSYS &CELL -#Cu_2Mg (cubic Laves) & Fd(-3)m-O_h^7 (#227) & cF24 & C15 & Wyckoff Vol. I, p. 365 - A 0.00000000 3.51000000 3.51000000 - B 3.51000000 0.00000000 3.51000000 - C 3.51000000 3.51000000 0.00000000 + #Cu_2Mg (cubic Laves) & Fd(-3)m-O_h^7 (#227) & cF24 & C15 & Wyckoff Vol. I, p. 365 + A 0.00000000 3.51000000 3.51000000 + B 3.51000000 0.00000000 3.51000000 + C 3.51000000 3.51000000 0.00000000 &END CELL &COORD - SCALED -Mg 0.12500000 0.12500000 0.12500000 0.87750000 0.87750000 0.87750000 -Mg -0.12500000 -0.12500000 -0.12500000 -0.87750000 -0.87750000 -0.87750000 -Cu 0.50000000 0.50000000 0.50000000 3.51000000 3.51000000 3.51000000 -Cu 0.00000000 0.50000000 0.50000000 3.51000000 1.75500000 1.75500000 -Cu 0.50000000 0.00000000 0.50000000 1.75500000 3.51000000 1.75500000 -Cu 0.50000000 0.50000000 0.00000000 1.75500000 1.75500000 3.51000000 + SCALED + Mg 0.12500000 0.12500000 0.12500000 0.87750000 0.87750000 0.87750000 + Mg -0.12500000 -0.12500000 -0.12500000 -0.87750000 -0.87750000 -0.87750000 + Cu 0.50000000 0.50000000 0.50000000 3.51000000 3.51000000 3.51000000 + Cu 0.00000000 0.50000000 0.50000000 3.51000000 1.75500000 1.75500000 + Cu 0.50000000 0.00000000 0.50000000 1.75500000 3.51000000 1.75500000 + Cu 0.50000000 0.50000000 0.00000000 1.75500000 1.75500000 3.51000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY m<3>m - &END - &END + CHECK_SYMMETRY m<3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_32_Cu2Mg - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_32_Cu3Au.inp b/tests/QS/regtest-sym-4/c_32_Cu3Au.inp index cd5cc212ac..a1ad5787c6 100644 --- a/tests/QS/regtest-sym-4/c_32_Cu3Au.inp +++ b/tests/QS/regtest-sym-4/c_32_Cu3Au.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_32_Cu3Au + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,29 +17,25 @@ &END DFT &SUBSYS &CELL -#Cu_3 Au & Pm(-3)m-O_h^1 #221 & cP4 & L1_2 & Pearson's Alloys p. 322 - A 3.75000000 0.00000000 0.00000000 - B 0.00000000 3.75000000 0.00000000 - C 0.00000000 0.00000000 3.75000000 + #Cu_3 Au & Pm(-3)m-O_h^1 #221 & cP4 & L1_2 & Pearson's Alloys p. 322 + A 3.75000000 0.00000000 0.00000000 + B 0.00000000 3.75000000 0.00000000 + C 0.00000000 0.00000000 3.75000000 &END CELL &COORD - SCALED -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 0.00000000 0.50000000 0.50000000 0.00000000 1.87500000 1.87500000 -Cu 0.50000000 0.00000000 0.50000000 1.87500000 0.00000000 1.87500000 -Cu 0.50000000 0.50000000 0.00000000 1.87500000 1.87500000 0.00000000 + SCALED + Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Cu 0.00000000 0.50000000 0.50000000 0.00000000 1.87500000 1.87500000 + Cu 0.50000000 0.00000000 0.50000000 1.87500000 0.00000000 1.87500000 + Cu 0.50000000 0.50000000 0.00000000 1.87500000 1.87500000 0.00000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY m<3>m - &END - &END + CHECK_SYMMETRY m<3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_32_Cu3Au - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_32_F3W3C.inp b/tests/QS/regtest-sym-4/c_32_F3W3C.inp index b4185f078d..7200d9421b 100644 --- a/tests/QS/regtest-sym-4/c_32_F3W3C.inp +++ b/tests/QS/regtest-sym-4/c_32_F3W3C.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_32_F3W3C + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,53 +17,49 @@ &END DFT &SUBSYS &CELL -#Fe_3 W_3 C & E9_3 & Fd(-3)m-O_h^7 #227 & cF112 & Strukturbericht II pp. 71-2 - A 0.00000000 5.52000000 5.52000000 - B 5.52000000 0.00000000 5.52000000 - C 5.52000000 5.52000000 0.00000000 + #Fe_3 W_3 C & E9_3 & Fd(-3)m-O_h^7 #227 & cF112 & Strukturbericht II pp. 71-2 + A 0.00000000 5.52000000 5.52000000 + B 5.52000000 0.00000000 5.52000000 + C 5.52000000 5.52000000 0.00000000 &END CELL &COORD - SCALED -C 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 0.50000000 0.00000000 0.00000000 0.00000000 2.76000000 2.76000000 -C 0.00000000 0.50000000 0.00000000 2.76000000 0.00000000 2.76000000 -C 0.00000000 0.00000000 0.50000000 2.76000000 2.76000000 0.00000000 -Cr 0.00000000 0.50000000 -0.50000000 0.00000000 -2.76000000 2.76000000 -Cr 0.50000000 0.00000000 -0.50000000 -2.76000000 0.00000000 2.76000000 -Cr 0.50000000 -0.50000000 0.00000000 -2.76000000 2.76000000 0.00000000 -Cr -0.50000000 0.50000000 0.50000000 5.52000000 0.00000000 0.00000000 -Fe 0.05000000 0.05000000 0.05000000 0.55200000 0.55200000 0.55200000 -Fe 0.05000000 0.05000000 0.35000000 2.20800000 2.20800000 0.55200000 -Fe 0.05000000 0.35000000 0.05000000 2.20800000 0.55200000 2.20800000 -Fe 0.35000000 0.05000000 0.05000000 0.55200000 2.20800000 2.20800000 -Fe -0.05000000 -0.05000000 -0.05000000 -0.55200000 -0.55200000 -0.55200000 -Fe -0.05000000 -0.05000000 -0.35000000 -2.20800000 -2.20800000 -0.55200000 -Fe -0.05000000 -0.35000000 -0.05000000 -2.20800000 -0.55200000 -2.20800000 -Fe -0.35000000 -0.05000000 -0.05000000 -0.55200000 -2.20800000 -2.20800000 -W 0.32000000 -0.07000000 -0.07000000 -0.77280000 1.38000000 1.38000000 -W -0.07000000 0.32000000 -0.07000000 1.38000000 -0.77280000 1.38000000 -W -0.07000000 -0.07000000 0.32000000 1.38000000 1.38000000 -0.77280000 -W -0.07000000 0.32000000 0.32000000 3.53280000 1.38000000 1.38000000 -W 0.32000000 -0.07000000 0.32000000 1.38000000 3.53280000 1.38000000 -W 0.32000000 0.32000000 -0.07000000 1.38000000 1.38000000 3.53280000 -W -0.32000000 0.07000000 0.07000000 0.77280000 -1.38000000 -1.38000000 -W 0.07000000 -0.32000000 0.07000000 -1.38000000 0.77280000 -1.38000000 -W 0.07000000 0.07000000 -0.32000000 -1.38000000 -1.38000000 0.77280000 -W 0.07000000 -0.32000000 -0.32000000 -3.53280000 -1.38000000 -1.38000000 -W -0.32000000 0.07000000 -0.32000000 -1.38000000 -3.53280000 -1.38000000 -W -0.32000000 -0.32000000 0.07000000 -1.38000000 -1.38000000 -3.53280000 + SCALED + C 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + C 0.50000000 0.00000000 0.00000000 0.00000000 2.76000000 2.76000000 + C 0.00000000 0.50000000 0.00000000 2.76000000 0.00000000 2.76000000 + C 0.00000000 0.00000000 0.50000000 2.76000000 2.76000000 0.00000000 + Cr 0.00000000 0.50000000 -0.50000000 0.00000000 -2.76000000 2.76000000 + Cr 0.50000000 0.00000000 -0.50000000 -2.76000000 0.00000000 2.76000000 + Cr 0.50000000 -0.50000000 0.00000000 -2.76000000 2.76000000 0.00000000 + Cr -0.50000000 0.50000000 0.50000000 5.52000000 0.00000000 0.00000000 + Fe 0.05000000 0.05000000 0.05000000 0.55200000 0.55200000 0.55200000 + Fe 0.05000000 0.05000000 0.35000000 2.20800000 2.20800000 0.55200000 + Fe 0.05000000 0.35000000 0.05000000 2.20800000 0.55200000 2.20800000 + Fe 0.35000000 0.05000000 0.05000000 0.55200000 2.20800000 2.20800000 + Fe -0.05000000 -0.05000000 -0.05000000 -0.55200000 -0.55200000 -0.55200000 + Fe -0.05000000 -0.05000000 -0.35000000 -2.20800000 -2.20800000 -0.55200000 + Fe -0.05000000 -0.35000000 -0.05000000 -2.20800000 -0.55200000 -2.20800000 + Fe -0.35000000 -0.05000000 -0.05000000 -0.55200000 -2.20800000 -2.20800000 + W 0.32000000 -0.07000000 -0.07000000 -0.77280000 1.38000000 1.38000000 + W -0.07000000 0.32000000 -0.07000000 1.38000000 -0.77280000 1.38000000 + W -0.07000000 -0.07000000 0.32000000 1.38000000 1.38000000 -0.77280000 + W -0.07000000 0.32000000 0.32000000 3.53280000 1.38000000 1.38000000 + W 0.32000000 -0.07000000 0.32000000 1.38000000 3.53280000 1.38000000 + W 0.32000000 0.32000000 -0.07000000 1.38000000 1.38000000 3.53280000 + W -0.32000000 0.07000000 0.07000000 0.77280000 -1.38000000 -1.38000000 + W 0.07000000 -0.32000000 0.07000000 -1.38000000 0.77280000 -1.38000000 + W 0.07000000 0.07000000 -0.32000000 -1.38000000 -1.38000000 0.77280000 + W 0.07000000 -0.32000000 -0.32000000 -3.53280000 -1.38000000 -1.38000000 + W -0.32000000 0.07000000 -0.32000000 -1.38000000 -3.53280000 -1.38000000 + W -0.32000000 -0.32000000 0.07000000 -1.38000000 -1.38000000 -3.53280000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY m<3>m - &END - &END + CHECK_SYMMETRY m<3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_32_F3W3C - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_32_Ga4Ni3.inp b/tests/QS/regtest-sym-4/c_32_Ga4Ni3.inp index 98f20e4955..f09c2fbc2b 100644 --- a/tests/QS/regtest-sym-4/c_32_Ga4Ni3.inp +++ b/tests/QS/regtest-sym-4/c_32_Ga4Ni3.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_32_Ga4Ni3 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,81 +17,77 @@ &END DFT &SUBSYS &CELL -#Ga_4 Ni_3 & Ia(-3)d & O_h^{10} & #230 & cI112 & Pearson's Handbook - A -5.70550000 5.70550000 5.70550000 - B 5.70550000 -5.70550000 5.70550000 - C 5.70550000 5.70550000 -5.70550000 + #Ga_4 Ni_3 & Ia(-3)d & O_h^{10} & #230 & cI112 & Pearson's Handbook + A -5.70550000 5.70550000 5.70550000 + B 5.70550000 -5.70550000 5.70550000 + C 5.70550000 5.70550000 -5.70550000 &END CELL &COORD - SCALED -Ga 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 0.00000000 0.50000000 0.50000000 5.70550000 0.00000000 0.00000000 -Ga 0.50000000 0.00000000 0.50000000 0.00000000 5.70550000 0.00000000 -Ga 0.50000000 0.50000000 0.00000000 0.00000000 0.00000000 5.70550000 -Ga 0.50000000 0.00000000 0.00000000 -2.85275000 2.85275000 2.85275000 -Ga 0.00000000 0.50000000 0.00000000 2.85275000 -2.85275000 2.85275000 -Ga 0.00000000 0.00000000 0.50000000 2.85275000 2.85275000 -2.85275000 -Ga 0.50000000 0.50000000 0.50000000 2.85275000 2.85275000 2.85275000 -Ga 0.25000000 0.25010000 0.00010000 0.00114110 0.00000000 2.85275000 -Ga -0.25000000 0.24990000 0.49990000 5.70435890 0.00000000 -2.85275000 -Ga 0.00010000 0.25000000 0.25010000 2.85275000 0.00114110 0.00000000 -Ga 0.49990000 -0.25000000 0.24990000 -2.85275000 5.70435890 0.00000000 -Ga 0.25010000 0.00010000 0.25000000 0.00000000 2.85275000 0.00114110 -Ga 0.24990000 0.49990000 -0.25000000 0.00000000 -2.85275000 5.70435890 -Ga 0.25010000 -0.25000000 0.00010000 -2.85275000 2.85389110 0.00000000 -Ga 0.24990000 0.25000000 0.49990000 2.85275000 2.85160890 0.00000000 -Ga -0.25000000 0.00010000 0.25010000 2.85389110 0.00000000 -2.85275000 -Ga 0.25000000 0.49990000 0.24990000 2.85160890 0.00000000 2.85275000 -Ga 0.49990000 0.24990000 0.25000000 0.00000000 2.85275000 2.85160890 -Ga 0.00010000 0.25010000 -0.25000000 0.00000000 -2.85275000 2.85389110 -Ga -0.25000000 -0.25010000 -0.00010000 -0.00114110 0.00000000 -2.85275000 -Ga 0.25000000 -0.24990000 -0.49990000 -5.70435890 0.00000000 2.85275000 -Ga -0.00010000 -0.25000000 -0.25010000 -2.85275000 -0.00114110 0.00000000 -Ga -0.49990000 0.25000000 -0.24990000 2.85275000 -5.70435890 0.00000000 -Ga -0.25010000 -0.00010000 -0.25000000 0.00000000 -2.85275000 -0.00114110 -Ga -0.24990000 -0.49990000 0.25000000 0.00000000 2.85275000 -5.70435890 -Ga -0.25010000 0.25000000 -0.00010000 2.85275000 -2.85389110 0.00000000 -Ga -0.24990000 -0.25000000 -0.49990000 -2.85275000 -2.85160890 0.00000000 -Ga 0.25000000 -0.00010000 -0.25010000 -2.85389110 0.00000000 2.85275000 -Ga -0.25000000 -0.49990000 -0.24990000 -2.85160890 0.00000000 -2.85275000 -Ga -0.49990000 -0.24990000 -0.25000000 0.00000000 -2.85275000 -2.85160890 -Ga -0.00010000 -0.25010000 0.25000000 0.00000000 2.85275000 -2.85389110 -Ni 0.25000000 -0.00010000 -0.49990000 -4.27912500 -1.42523390 4.27798390 -Ni -0.00020000 -0.25010000 -0.00010000 -1.42637500 1.42523390 -1.42751610 -Ni -0.49980000 -0.49990000 -0.24990000 -1.42637500 -1.42523390 -4.27798390 -Ni 0.25000000 -0.24990000 -0.25010000 -4.27912500 1.42523390 1.42751610 -Ni -0.49990000 0.25000000 -0.00010000 4.27798390 -4.27912500 -1.42523390 -Ni -0.00010000 -0.00020000 -0.25010000 -1.42751610 -1.42637500 1.42523390 -Ni -0.24990000 -0.49980000 -0.49990000 -4.27798390 -1.42637500 -1.42523390 -Ni -0.25010000 0.25000000 -0.24990000 1.42751610 -4.27912500 1.42523390 -Ni -0.00010000 -0.49990000 0.25000000 -1.42523390 4.27798390 -4.27912500 -Ni -0.25010000 -0.00010000 -0.00020000 1.42523390 -1.42751610 -1.42637500 -Ni -0.49990000 -0.24990000 -0.49980000 -1.42523390 -4.27798390 -1.42637500 -Ni -0.24990000 -0.25010000 0.25000000 1.42523390 1.42751610 -4.27912500 -Ni -0.25000000 0.00010000 0.49990000 4.27912500 1.42523390 -4.27798390 -Ni 0.00020000 0.25010000 0.00010000 1.42637500 -1.42523390 1.42751610 -Ni 0.49980000 0.49990000 -0.75010000 -4.27912500 -4.28026610 9.98348390 -Ni -0.25000000 0.24990000 0.25010000 4.27912500 -1.42523390 -1.42751610 -Ni 0.49990000 -0.25000000 0.00010000 -4.27798390 4.27912500 1.42523390 -Ni 0.00010000 0.00020000 0.25010000 1.42751610 1.42637500 -1.42523390 -Ni 0.24990000 0.49980000 0.49990000 4.27798390 1.42637500 1.42523390 -Ni 0.25010000 -0.25000000 0.24990000 -1.42751610 4.27912500 -1.42523390 -Ni 0.00010000 0.49990000 -0.25000000 1.42523390 -4.27798390 4.27912500 -Ni 0.25010000 0.00010000 0.00020000 -1.42523390 1.42751610 1.42637500 -Ni 0.49990000 0.24990000 0.49980000 1.42523390 4.27798390 1.42637500 -Ni 0.24990000 0.25010000 -0.25000000 -1.42523390 -1.42751610 4.27912500 + SCALED + Ga 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Ga 0.00000000 0.50000000 0.50000000 5.70550000 0.00000000 0.00000000 + Ga 0.50000000 0.00000000 0.50000000 0.00000000 5.70550000 0.00000000 + Ga 0.50000000 0.50000000 0.00000000 0.00000000 0.00000000 5.70550000 + Ga 0.50000000 0.00000000 0.00000000 -2.85275000 2.85275000 2.85275000 + Ga 0.00000000 0.50000000 0.00000000 2.85275000 -2.85275000 2.85275000 + Ga 0.00000000 0.00000000 0.50000000 2.85275000 2.85275000 -2.85275000 + Ga 0.50000000 0.50000000 0.50000000 2.85275000 2.85275000 2.85275000 + Ga 0.25000000 0.25010000 0.00010000 0.00114110 0.00000000 2.85275000 + Ga -0.25000000 0.24990000 0.49990000 5.70435890 0.00000000 -2.85275000 + Ga 0.00010000 0.25000000 0.25010000 2.85275000 0.00114110 0.00000000 + Ga 0.49990000 -0.25000000 0.24990000 -2.85275000 5.70435890 0.00000000 + Ga 0.25010000 0.00010000 0.25000000 0.00000000 2.85275000 0.00114110 + Ga 0.24990000 0.49990000 -0.25000000 0.00000000 -2.85275000 5.70435890 + Ga 0.25010000 -0.25000000 0.00010000 -2.85275000 2.85389110 0.00000000 + Ga 0.24990000 0.25000000 0.49990000 2.85275000 2.85160890 0.00000000 + Ga -0.25000000 0.00010000 0.25010000 2.85389110 0.00000000 -2.85275000 + Ga 0.25000000 0.49990000 0.24990000 2.85160890 0.00000000 2.85275000 + Ga 0.49990000 0.24990000 0.25000000 0.00000000 2.85275000 2.85160890 + Ga 0.00010000 0.25010000 -0.25000000 0.00000000 -2.85275000 2.85389110 + Ga -0.25000000 -0.25010000 -0.00010000 -0.00114110 0.00000000 -2.85275000 + Ga 0.25000000 -0.24990000 -0.49990000 -5.70435890 0.00000000 2.85275000 + Ga -0.00010000 -0.25000000 -0.25010000 -2.85275000 -0.00114110 0.00000000 + Ga -0.49990000 0.25000000 -0.24990000 2.85275000 -5.70435890 0.00000000 + Ga -0.25010000 -0.00010000 -0.25000000 0.00000000 -2.85275000 -0.00114110 + Ga -0.24990000 -0.49990000 0.25000000 0.00000000 2.85275000 -5.70435890 + Ga -0.25010000 0.25000000 -0.00010000 2.85275000 -2.85389110 0.00000000 + Ga -0.24990000 -0.25000000 -0.49990000 -2.85275000 -2.85160890 0.00000000 + Ga 0.25000000 -0.00010000 -0.25010000 -2.85389110 0.00000000 2.85275000 + Ga -0.25000000 -0.49990000 -0.24990000 -2.85160890 0.00000000 -2.85275000 + Ga -0.49990000 -0.24990000 -0.25000000 0.00000000 -2.85275000 -2.85160890 + Ga -0.00010000 -0.25010000 0.25000000 0.00000000 2.85275000 -2.85389110 + Ni 0.25000000 -0.00010000 -0.49990000 -4.27912500 -1.42523390 4.27798390 + Ni -0.00020000 -0.25010000 -0.00010000 -1.42637500 1.42523390 -1.42751610 + Ni -0.49980000 -0.49990000 -0.24990000 -1.42637500 -1.42523390 -4.27798390 + Ni 0.25000000 -0.24990000 -0.25010000 -4.27912500 1.42523390 1.42751610 + Ni -0.49990000 0.25000000 -0.00010000 4.27798390 -4.27912500 -1.42523390 + Ni -0.00010000 -0.00020000 -0.25010000 -1.42751610 -1.42637500 1.42523390 + Ni -0.24990000 -0.49980000 -0.49990000 -4.27798390 -1.42637500 -1.42523390 + Ni -0.25010000 0.25000000 -0.24990000 1.42751610 -4.27912500 1.42523390 + Ni -0.00010000 -0.49990000 0.25000000 -1.42523390 4.27798390 -4.27912500 + Ni -0.25010000 -0.00010000 -0.00020000 1.42523390 -1.42751610 -1.42637500 + Ni -0.49990000 -0.24990000 -0.49980000 -1.42523390 -4.27798390 -1.42637500 + Ni -0.24990000 -0.25010000 0.25000000 1.42523390 1.42751610 -4.27912500 + Ni -0.25000000 0.00010000 0.49990000 4.27912500 1.42523390 -4.27798390 + Ni 0.00020000 0.25010000 0.00010000 1.42637500 -1.42523390 1.42751610 + Ni 0.49980000 0.49990000 -0.75010000 -4.27912500 -4.28026610 9.98348390 + Ni -0.25000000 0.24990000 0.25010000 4.27912500 -1.42523390 -1.42751610 + Ni 0.49990000 -0.25000000 0.00010000 -4.27798390 4.27912500 1.42523390 + Ni 0.00010000 0.00020000 0.25010000 1.42751610 1.42637500 -1.42523390 + Ni 0.24990000 0.49980000 0.49990000 4.27798390 1.42637500 1.42523390 + Ni 0.25010000 -0.25000000 0.24990000 -1.42751610 4.27912500 -1.42523390 + Ni 0.00010000 0.49990000 -0.25000000 1.42523390 -4.27798390 4.27912500 + Ni 0.25010000 0.00010000 0.00020000 -1.42523390 1.42751610 1.42637500 + Ni 0.49990000 0.24990000 0.49980000 1.42523390 4.27798390 1.42637500 + Ni 0.24990000 0.25010000 -0.25000000 -1.42523390 -1.42751610 4.27912500 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY m<3>m - &END - &END + CHECK_SYMMETRY m<3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_32_Ga4Ni3 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_32_Heusler.inp b/tests/QS/regtest-sym-4/c_32_Heusler.inp index 092d02e7e9..2319b1615e 100644 --- a/tests/QS/regtest-sym-4/c_32_Heusler.inp +++ b/tests/QS/regtest-sym-4/c_32_Heusler.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_32_Heusler + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,29 +17,25 @@ &END DFT &SUBSYS &CELL -#AlMnCu_2 cF16 Fm(-3)m (#225) L2_1 (Heusler) - A .00000000 2.97850000 2.97850000 - B 2.97850000 .00000000 2.97850000 - C 2.97850000 2.97850000 .00000000 + #AlMnCu_2 cF16 Fm(-3)m (#225) L2_1 (Heusler) + A .00000000 2.97850000 2.97850000 + B 2.97850000 .00000000 2.97850000 + C 2.97850000 2.97850000 .00000000 &END CELL &COORD - SCALED -Al .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -Mn .50000000 .50000000 .50000000 2.97850000 2.97850000 2.97850000 -Cu -.25000000 -.25000000 -.25000000 -1.48925000 -1.48925000 -1.48925000 -Cu .25000000 .25000000 .25000000 1.48925000 1.48925000 1.48925000 + SCALED + Al .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 + Mn .50000000 .50000000 .50000000 2.97850000 2.97850000 2.97850000 + Cu -.25000000 -.25000000 -.25000000 -1.48925000 -1.48925000 -1.48925000 + Cu .25000000 .25000000 .25000000 1.48925000 1.48925000 1.48925000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY m<3>m - &END - &END + CHECK_SYMMETRY m<3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_32_Heusler - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_32_La2O3.inp b/tests/QS/regtest-sym-4/c_32_La2O3.inp index 397855f5a8..49b18c0542 100644 --- a/tests/QS/regtest-sym-4/c_32_La2O3.inp +++ b/tests/QS/regtest-sym-4/c_32_La2O3.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT c_32_La2O3 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -5,7 +10,7 @@ &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -13,29 +18,25 @@ &END DFT &SUBSYS &CELL -#cubic La_2 O_3 & Im(-3)m-O_h^9 #229 & cI5 & O 1/2 filled & Villars and Calvert, Pearson's Handbook IV, 4189 - A -2.25500000 2.25500000 2.25500000 - B 2.25500000 -2.25500000 2.25500000 - C 2.25500000 2.25500000 -2.25500000 + #cubic La_2 O_3 & Im(-3)m-O_h^9 #229 & cI5 & O 1/2 filled & Villars and Calvert, Pearson's Handbook IV, 4189 + A -2.25500000 2.25500000 2.25500000 + B 2.25500000 -2.25500000 2.25500000 + C 2.25500000 2.25500000 -2.25500000 &END CELL &COORD - SCALED -La 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -O 0.00000000 0.50000000 0.50000000 2.25500000 0.00000000 0.00000000 -O 0.50000000 0.00000000 0.50000000 0.00000000 2.25500000 0.00000000 -O 0.50000000 0.50000000 0.00000000 0.00000000 0.00000000 2.25500000 + SCALED + La 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + O 0.00000000 0.50000000 0.50000000 2.25500000 0.00000000 0.00000000 + O 0.50000000 0.00000000 0.50000000 0.00000000 2.25500000 0.00000000 + O 0.50000000 0.50000000 0.00000000 0.00000000 0.00000000 2.25500000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY m<3>m - &END - &END + CHECK_SYMMETRY m<3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_32_La2O3 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_32_NaCl.inp b/tests/QS/regtest-sym-4/c_32_NaCl.inp index cbbb981c3c..1636cd538e 100644 --- a/tests/QS/regtest-sym-4/c_32_NaCl.inp +++ b/tests/QS/regtest-sym-4/c_32_NaCl.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_32_NaCl + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,27 +17,23 @@ &END DFT &SUBSYS &CELL -#NaCl & Fm(-3)m-O_h^5 #225 & cF8 & B1 & Kittel p. 17 - A 0.00000000 2.81500000 2.81500000 - B 2.81500000 0.00000000 2.81500000 - C 2.81500000 2.81500000 0.00000000 + #NaCl & Fm(-3)m-O_h^5 #225 & cF8 & B1 & Kittel p. 17 + A 0.00000000 2.81500000 2.81500000 + B 2.81500000 0.00000000 2.81500000 + C 2.81500000 2.81500000 0.00000000 &END CELL &COORD - SCALED -Na 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 0.50000000 0.50000000 0.50000000 2.81500000 2.81500000 2.81500000 + SCALED + Na 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Cl 0.50000000 0.50000000 0.50000000 2.81500000 2.81500000 2.81500000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY m<3>m - &END - &END + CHECK_SYMMETRY m<3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_32_NaCl - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_32_NbO.inp b/tests/QS/regtest-sym-4/c_32_NbO.inp index 2f5bb9e9a2..4eb48e53dc 100644 --- a/tests/QS/regtest-sym-4/c_32_NbO.inp +++ b/tests/QS/regtest-sym-4/c_32_NbO.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT c_32_NbO + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -5,7 +10,7 @@ &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -13,31 +18,27 @@ &END DFT &SUBSYS &CELL -#NbO Pm(-3)m (O^1_{h}, #221) & cP6 - A 4.21200000 .00000000 .00000000 - B .00000000 4.21200000 .00000000 - C .00000000 .00000000 4.21200000 + #NbO Pm(-3)m (O^1_{h}, #221) & cP6 + A 4.21200000 .00000000 .00000000 + B .00000000 4.21200000 .00000000 + C .00000000 .00000000 4.21200000 &END CELL &COORD - SCALED -Nb .00000000 .50000000 .50000000 .00000000 2.10600000 2.10600000 -Nb .50000000 .00000000 .50000000 2.10600000 .00000000 2.10600000 -Nb .50000000 .50000000 .00000000 2.10600000 2.10600000 .00000000 -O .50000000 .00000000 .00000000 2.10600000 .00000000 .00000000 -O .00000000 .50000000 .00000000 .00000000 2.10600000 .00000000 -O .00000000 .00000000 .50000000 .00000000 .00000000 2.10600000 + SCALED + Nb .00000000 .50000000 .50000000 .00000000 2.10600000 2.10600000 + Nb .50000000 .00000000 .50000000 2.10600000 .00000000 2.10600000 + Nb .50000000 .50000000 .00000000 2.10600000 2.10600000 .00000000 + O .50000000 .00000000 .00000000 2.10600000 .00000000 .00000000 + O .00000000 .50000000 .00000000 .00000000 2.10600000 .00000000 + O .00000000 .00000000 .50000000 .00000000 .00000000 2.10600000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY m<3>m - &END - &END + CHECK_SYMMETRY m<3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_32_NbO - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_32_NiTi2.inp b/tests/QS/regtest-sym-4/c_32_NiTi2.inp index bf091cd861..50c3d17c0f 100644 --- a/tests/QS/regtest-sym-4/c_32_NiTi2.inp +++ b/tests/QS/regtest-sym-4/c_32_NiTi2.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_32_NiTi2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,49 +17,45 @@ &END DFT &SUBSYS &CELL -#NiTi_2 & Fd(-3)m-O_h^7 #227 & cF96 & Pearson's Handbook Vol. IV, p. 4715 - A 0.00000000 5.65965000 5.65965000 - B 5.65965000 0.00000000 5.65965000 - C 5.65965000 5.65965000 0.00000000 + #NiTi_2 & Fd(-3)m-O_h^7 #227 & cF96 & Pearson's Handbook Vol. IV, p. 4715 + A 0.00000000 5.65965000 5.65965000 + B 5.65965000 0.00000000 5.65965000 + C 5.65965000 5.65965000 0.00000000 &END CELL &COORD - SCALED -Ti 0.00000000 0.50000000 0.50000000 5.65965000 2.82982500 2.82982500 -Ti 0.50000000 0.00000000 0.50000000 2.82982500 5.65965000 2.82982500 -Ti 0.50000000 0.50000000 0.00000000 2.82982500 2.82982500 5.65965000 -Ti 0.50000000 0.50000000 0.50000000 5.65965000 5.65965000 5.65965000 -Ni 0.29580000 0.29580000 0.29580000 3.34824894 3.34824894 3.34824894 -Ni 0.29580000 0.29580000 0.61260000 5.14122606 5.14122606 3.34824894 -Ni 0.29580000 0.61260000 0.29580000 5.14122606 3.34824894 5.14122606 -Ni 0.61260000 0.29580000 0.29580000 3.34824894 5.14122606 5.14122606 -Ni -0.29580000 -0.29580000 -0.29580000 -3.34824894 -3.34824894 -3.34824894 -Ni -0.29580000 -0.29580000 -0.61260000 -5.14122606 -5.14122606 -3.34824894 -Ni -0.29580000 -0.61260000 -0.29580000 -5.14122606 -3.34824894 -5.14122606 -Ni -0.61260000 -0.29580000 -0.29580000 -3.34824894 -5.14122606 -5.14122606 -Ti 0.07190000 0.07190000 -0.32190000 -1.41491250 -1.41491250 0.81385767 -Ti 0.07190000 -0.32190000 0.07190000 -1.41491250 0.81385767 -1.41491250 -Ti -0.32190000 0.07190000 0.07190000 0.81385767 -1.41491250 -1.41491250 -Ti 0.07190000 -0.32190000 -0.32190000 -3.64368267 -1.41491250 -1.41491250 -Ti -0.32190000 0.07190000 -0.32190000 -1.41491250 -3.64368267 -1.41491250 -Ti -0.32190000 -0.32190000 0.07190000 -1.41491250 -1.41491250 -3.64368267 -Ti -0.07190000 -0.07190000 0.32190000 1.41491250 1.41491250 -0.81385767 -Ti -0.07190000 0.32190000 -0.07190000 1.41491250 -0.81385767 1.41491250 -Ti 0.32190000 -0.07190000 -0.07190000 -0.81385767 1.41491250 1.41491250 -Ti -0.07190000 0.32190000 0.32190000 3.64368267 1.41491250 1.41491250 -Ti 0.32190000 -0.07190000 0.32190000 1.41491250 3.64368267 1.41491250 -Ti 0.32190000 0.32190000 -0.07190000 1.41491250 1.41491250 3.64368267 + SCALED + Ti 0.00000000 0.50000000 0.50000000 5.65965000 2.82982500 2.82982500 + Ti 0.50000000 0.00000000 0.50000000 2.82982500 5.65965000 2.82982500 + Ti 0.50000000 0.50000000 0.00000000 2.82982500 2.82982500 5.65965000 + Ti 0.50000000 0.50000000 0.50000000 5.65965000 5.65965000 5.65965000 + Ni 0.29580000 0.29580000 0.29580000 3.34824894 3.34824894 3.34824894 + Ni 0.29580000 0.29580000 0.61260000 5.14122606 5.14122606 3.34824894 + Ni 0.29580000 0.61260000 0.29580000 5.14122606 3.34824894 5.14122606 + Ni 0.61260000 0.29580000 0.29580000 3.34824894 5.14122606 5.14122606 + Ni -0.29580000 -0.29580000 -0.29580000 -3.34824894 -3.34824894 -3.34824894 + Ni -0.29580000 -0.29580000 -0.61260000 -5.14122606 -5.14122606 -3.34824894 + Ni -0.29580000 -0.61260000 -0.29580000 -5.14122606 -3.34824894 -5.14122606 + Ni -0.61260000 -0.29580000 -0.29580000 -3.34824894 -5.14122606 -5.14122606 + Ti 0.07190000 0.07190000 -0.32190000 -1.41491250 -1.41491250 0.81385767 + Ti 0.07190000 -0.32190000 0.07190000 -1.41491250 0.81385767 -1.41491250 + Ti -0.32190000 0.07190000 0.07190000 0.81385767 -1.41491250 -1.41491250 + Ti 0.07190000 -0.32190000 -0.32190000 -3.64368267 -1.41491250 -1.41491250 + Ti -0.32190000 0.07190000 -0.32190000 -1.41491250 -3.64368267 -1.41491250 + Ti -0.32190000 -0.32190000 0.07190000 -1.41491250 -1.41491250 -3.64368267 + Ti -0.07190000 -0.07190000 0.32190000 1.41491250 1.41491250 -0.81385767 + Ti -0.07190000 0.32190000 -0.07190000 1.41491250 -0.81385767 1.41491250 + Ti 0.32190000 -0.07190000 -0.07190000 -0.81385767 1.41491250 1.41491250 + Ti -0.07190000 0.32190000 0.32190000 3.64368267 1.41491250 1.41491250 + Ti 0.32190000 -0.07190000 0.32190000 1.41491250 3.64368267 1.41491250 + Ti 0.32190000 0.32190000 -0.07190000 1.41491250 1.41491250 3.64368267 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY m<3>m - &END - &END + CHECK_SYMMETRY m<3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_32_NiTi2 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_32_Pt3O4.inp b/tests/QS/regtest-sym-4/c_32_Pt3O4.inp index 8f421eeae6..c73e895531 100644 --- a/tests/QS/regtest-sym-4/c_32_Pt3O4.inp +++ b/tests/QS/regtest-sym-4/c_32_Pt3O4.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_32_Pt3O4 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,32 +17,28 @@ &END DFT &SUBSYS &CELL -#Pt_3 O_4 & Im(-3)m & O_h^9 & # 229 & cI14 - A -3.11300000 3.11300000 3.11300000 - B 3.11300000 -3.11300000 3.11300000 - C 3.11300000 3.11300000 -3.11300000 + #Pt_3 O_4 & Im(-3)m & O_h^9 & # 229 & cI14 + A -3.11300000 3.11300000 3.11300000 + B 3.11300000 -3.11300000 3.11300000 + C 3.11300000 3.11300000 -3.11300000 &END CELL &COORD - SCALED -Pt .00000000 .50000000 .50000000 3.11300000 .00000000 -.00000000 -Pt .50000000 .00000000 .50000000 .00000000 3.11300000 -.00000000 -Pt .50000000 .50000000 .00000000 .00000000 -.00000000 3.11300000 -O .50000000 .50000000 .50000000 1.55650000 1.55650000 1.55650000 -O .50000000 .00000000 .00000000 -1.55650000 1.55650000 1.55650000 -O .00000000 .50000000 .00000000 1.55650000 -1.55650000 1.55650000 -O .00000000 .00000000 .50000000 1.55650000 1.55650000 -1.55650000 + SCALED + Pt .00000000 .50000000 .50000000 3.11300000 .00000000 -.00000000 + Pt .50000000 .00000000 .50000000 .00000000 3.11300000 -.00000000 + Pt .50000000 .50000000 .00000000 .00000000 -.00000000 3.11300000 + O .50000000 .50000000 .50000000 1.55650000 1.55650000 1.55650000 + O .50000000 .00000000 .00000000 -1.55650000 1.55650000 1.55650000 + O .00000000 .50000000 .00000000 1.55650000 -1.55650000 1.55650000 + O .00000000 .00000000 .50000000 1.55650000 1.55650000 -1.55650000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY m<3>m - &END - &END + CHECK_SYMMETRY m<3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_32_Pt3O4 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_32_Sb2Tl7.inp b/tests/QS/regtest-sym-4/c_32_Sb2Tl7.inp index dd8d4337eb..e5efb33062 100644 --- a/tests/QS/regtest-sym-4/c_32_Sb2Tl7.inp +++ b/tests/QS/regtest-sym-4/c_32_Sb2Tl7.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT c_32_Sb2Tl7 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -5,7 +10,7 @@ &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -13,52 +18,48 @@ &END DFT &SUBSYS &CELL -#Sb_2 Tl_7 & Im(-3)m & O_h^9 & #229 & cI54 - A -5.80900000 5.80900000 5.80900000 - B 5.80900000 -5.80900000 5.80900000 - C 5.80900000 5.80900000 -5.80900000 + #Sb_2 Tl_7 & Im(-3)m & O_h^9 & #229 & cI54 + A -5.80900000 5.80900000 5.80900000 + B 5.80900000 -5.80900000 5.80900000 + C 5.80900000 5.80900000 -5.80900000 &END CELL &COORD - SCALED -Tl 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 0.34080000 0.34080000 0.34080000 1.97970720 1.97970720 1.97970720 -Tl 0.34080000 0.00000000 0.00000000 -1.97970720 1.97970720 1.97970720 -Tl 0.00000000 0.34080000 0.00000000 1.97970720 -1.97970720 1.97970720 -Tl 0.00000000 0.00000000 0.34080000 1.97970720 1.97970720 -1.97970720 -Tl -0.34080000 -0.34080000 -0.34080000 -1.97970720 -1.97970720 -1.97970720 -Tl -0.34080000 0.00000000 0.00000000 1.97970720 -1.97970720 -1.97970720 -Tl 0.00000000 -0.34080000 0.00000000 -1.97970720 1.97970720 -1.97970720 -Tl 0.00000000 0.00000000 -0.34080000 -1.97970720 -1.97970720 1.97970720 -Sb 0.00000000 0.31380000 0.31380000 3.64572840 0.00000000 0.00000000 -Sb 0.31380000 0.00000000 0.31380000 0.00000000 3.64572840 0.00000000 -Sb 0.31380000 0.31380000 0.00000000 0.00000000 0.00000000 3.64572840 -Sb 0.00000000 -0.31380000 -0.31380000 -3.64572840 0.00000000 0.00000000 -Sb -0.31380000 0.00000000 -0.31380000 0.00000000 -3.64572840 0.00000000 -Sb -0.31380000 -0.31380000 0.00000000 0.00000000 0.00000000 -3.64572840 -Tl 0.69940000 0.34970000 0.34970000 0.00000000 4.06281460 4.06281460 -Tl 0.34970000 0.69940000 0.34970000 4.06281460 0.00000000 4.06281460 -Tl 0.34970000 0.34970000 0.69940000 4.06281460 4.06281460 0.00000000 -Tl 0.00000000 -0.34970000 0.34970000 0.00000000 4.06281460 -4.06281460 -Tl -0.34970000 0.00000000 0.34970000 4.06281460 0.00000000 -4.06281460 -Tl -0.34970000 0.34970000 0.00000000 4.06281460 -4.06281460 0.00000000 -Tl -0.69940000 -0.34970000 -0.34970000 0.00000000 -4.06281460 -4.06281460 -Tl -0.34970000 -0.69940000 -0.34970000 -4.06281460 0.00000000 -4.06281460 -Tl -0.34970000 -0.34970000 -0.69940000 -4.06281460 -4.06281460 0.00000000 -Tl 0.00000000 0.34970000 -0.34970000 0.00000000 -4.06281460 4.06281460 -Tl 0.34970000 0.00000000 -0.34970000 -4.06281460 0.00000000 4.06281460 -Tl 0.34970000 -0.34970000 0.00000000 -4.06281460 4.06281460 0.00000000 + SCALED + Tl 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Tl 0.34080000 0.34080000 0.34080000 1.97970720 1.97970720 1.97970720 + Tl 0.34080000 0.00000000 0.00000000 -1.97970720 1.97970720 1.97970720 + Tl 0.00000000 0.34080000 0.00000000 1.97970720 -1.97970720 1.97970720 + Tl 0.00000000 0.00000000 0.34080000 1.97970720 1.97970720 -1.97970720 + Tl -0.34080000 -0.34080000 -0.34080000 -1.97970720 -1.97970720 -1.97970720 + Tl -0.34080000 0.00000000 0.00000000 1.97970720 -1.97970720 -1.97970720 + Tl 0.00000000 -0.34080000 0.00000000 -1.97970720 1.97970720 -1.97970720 + Tl 0.00000000 0.00000000 -0.34080000 -1.97970720 -1.97970720 1.97970720 + Sb 0.00000000 0.31380000 0.31380000 3.64572840 0.00000000 0.00000000 + Sb 0.31380000 0.00000000 0.31380000 0.00000000 3.64572840 0.00000000 + Sb 0.31380000 0.31380000 0.00000000 0.00000000 0.00000000 3.64572840 + Sb 0.00000000 -0.31380000 -0.31380000 -3.64572840 0.00000000 0.00000000 + Sb -0.31380000 0.00000000 -0.31380000 0.00000000 -3.64572840 0.00000000 + Sb -0.31380000 -0.31380000 0.00000000 0.00000000 0.00000000 -3.64572840 + Tl 0.69940000 0.34970000 0.34970000 0.00000000 4.06281460 4.06281460 + Tl 0.34970000 0.69940000 0.34970000 4.06281460 0.00000000 4.06281460 + Tl 0.34970000 0.34970000 0.69940000 4.06281460 4.06281460 0.00000000 + Tl 0.00000000 -0.34970000 0.34970000 0.00000000 4.06281460 -4.06281460 + Tl -0.34970000 0.00000000 0.34970000 4.06281460 0.00000000 -4.06281460 + Tl -0.34970000 0.34970000 0.00000000 4.06281460 -4.06281460 0.00000000 + Tl -0.69940000 -0.34970000 -0.34970000 0.00000000 -4.06281460 -4.06281460 + Tl -0.34970000 -0.69940000 -0.34970000 -4.06281460 0.00000000 -4.06281460 + Tl -0.34970000 -0.34970000 -0.69940000 -4.06281460 -4.06281460 0.00000000 + Tl 0.00000000 0.34970000 -0.34970000 0.00000000 -4.06281460 4.06281460 + Tl 0.34970000 0.00000000 -0.34970000 -4.06281460 0.00000000 4.06281460 + Tl 0.34970000 -0.34970000 0.00000000 -4.06281460 4.06281460 0.00000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY m<3>m - &END - &END + CHECK_SYMMETRY m<3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_32_Sb2Tl7 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_32_Si34.inp b/tests/QS/regtest-sym-4/c_32_Si34.inp index 6ae3c2f1ff..5776373394 100644 --- a/tests/QS/regtest-sym-4/c_32_Si34.inp +++ b/tests/QS/regtest-sym-4/c_32_Si34.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_32_Si34 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,59 +17,55 @@ &END DFT &SUBSYS &CELL -#Si(34) Clathrate & Fd(-3)m-O_h^7 #227 & cF136 & Adams et al. PRB 49, 8048 (1994) - A .00000000 7.43200000 7.43200000 - B 7.43200000 .00000000 7.43200000 - C 7.43200000 7.43200000 .00000000 + #Si(34) Clathrate & Fd(-3)m-O_h^7 #227 & cF136 & Adams et al. PRB 49, 8048 (1994) + A .00000000 7.43200000 7.43200000 + B 7.43200000 .00000000 7.43200000 + C 7.43200000 7.43200000 .00000000 &END CELL &COORD - SCALED -Si .12500000 .12500000 .12500000 1.85800000 1.85800000 1.85800000 -Si -.12500000 -.12500000 -.12500000 -1.85800000 -1.85800000 -1.85800000 -Si .21740000 .21740000 .21740000 3.23143360 3.23143360 3.23143360 -Si -.15220000 .21740000 .21740000 3.23143360 .48456640 .48456640 -Si .21740000 -.15220000 .21740000 .48456640 3.23143360 .48456640 -Si .21740000 .21740000 -.15220000 .48456640 .48456640 3.23143360 -Si -.21740000 -.21740000 -.21740000 -3.23143360 -3.23143360 -3.23143360 -Si .15220000 -.21740000 -.21740000 -3.23143360 -.48456640 -.48456640 -Si -.21740000 .15220000 -.21740000 -.48456640 -3.23143360 -.48456640 -Si -.21740000 -.21740000 .15220000 -.48456640 -.48456640 -3.23143360 -Si .37010000 .37010000 -.00530000 2.71119360 2.71119360 5.50116640 -Si -.23490000 -.00530000 .37010000 2.71119360 1.00480640 -1.78516640 -Si -.00530000 -.23490000 .37010000 1.00480640 2.71119360 -1.78516640 -Si .37010000 .37010000 -.23490000 1.00480640 1.00480640 5.50116640 -Si -.37010000 -.37010000 .00530000 -2.71119360 -2.71119360 -5.50116640 -Si .23490000 .00530000 -.37010000 -2.71119360 -1.00480640 1.78516640 -Si .00530000 .23490000 -.37010000 -1.00480640 -2.71119360 1.78516640 -Si -.37010000 -.37010000 .23490000 -1.00480640 -1.00480640 -5.50116640 -Si -.00530000 .37010000 .37010000 5.50116640 2.71119360 2.71119360 -Si -.23490000 .37010000 .37010000 5.50116640 1.00480640 1.00480640 -Si .37010000 -.23490000 -.00530000 -1.78516640 2.71119360 1.00480640 -Si .37010000 -.00530000 -.23490000 -1.78516640 1.00480640 2.71119360 -Si .00530000 -.37010000 -.37010000 -5.50116640 -2.71119360 -2.71119360 -Si .23490000 -.37010000 -.37010000 -5.50116640 -1.00480640 -1.00480640 -Si -.37010000 .23490000 .00530000 1.78516640 -2.71119360 -1.00480640 -Si -.37010000 .00530000 .23490000 1.78516640 -1.00480640 -2.71119360 -Si .37010000 -.00530000 .37010000 2.71119360 5.50116640 2.71119360 -Si -.23490000 .37010000 -.00530000 2.71119360 -1.78516640 1.00480640 -Si .37010000 -.23490000 .37010000 1.00480640 5.50116640 1.00480640 -Si -.00530000 .37010000 -.23490000 1.00480640 -1.78516640 2.71119360 -Si -.37010000 .00530000 -.37010000 -2.71119360 -5.50116640 -2.71119360 -Si .23490000 -.37010000 .00530000 -2.71119360 1.78516640 -1.00480640 -Si -.37010000 .23490000 -.37010000 -1.00480640 -5.50116640 -1.00480640 -Si .00530000 -.37010000 .23490000 -1.00480640 1.78516640 -2.71119360 + SCALED + Si .12500000 .12500000 .12500000 1.85800000 1.85800000 1.85800000 + Si -.12500000 -.12500000 -.12500000 -1.85800000 -1.85800000 -1.85800000 + Si .21740000 .21740000 .21740000 3.23143360 3.23143360 3.23143360 + Si -.15220000 .21740000 .21740000 3.23143360 .48456640 .48456640 + Si .21740000 -.15220000 .21740000 .48456640 3.23143360 .48456640 + Si .21740000 .21740000 -.15220000 .48456640 .48456640 3.23143360 + Si -.21740000 -.21740000 -.21740000 -3.23143360 -3.23143360 -3.23143360 + Si .15220000 -.21740000 -.21740000 -3.23143360 -.48456640 -.48456640 + Si -.21740000 .15220000 -.21740000 -.48456640 -3.23143360 -.48456640 + Si -.21740000 -.21740000 .15220000 -.48456640 -.48456640 -3.23143360 + Si .37010000 .37010000 -.00530000 2.71119360 2.71119360 5.50116640 + Si -.23490000 -.00530000 .37010000 2.71119360 1.00480640 -1.78516640 + Si -.00530000 -.23490000 .37010000 1.00480640 2.71119360 -1.78516640 + Si .37010000 .37010000 -.23490000 1.00480640 1.00480640 5.50116640 + Si -.37010000 -.37010000 .00530000 -2.71119360 -2.71119360 -5.50116640 + Si .23490000 .00530000 -.37010000 -2.71119360 -1.00480640 1.78516640 + Si .00530000 .23490000 -.37010000 -1.00480640 -2.71119360 1.78516640 + Si -.37010000 -.37010000 .23490000 -1.00480640 -1.00480640 -5.50116640 + Si -.00530000 .37010000 .37010000 5.50116640 2.71119360 2.71119360 + Si -.23490000 .37010000 .37010000 5.50116640 1.00480640 1.00480640 + Si .37010000 -.23490000 -.00530000 -1.78516640 2.71119360 1.00480640 + Si .37010000 -.00530000 -.23490000 -1.78516640 1.00480640 2.71119360 + Si .00530000 -.37010000 -.37010000 -5.50116640 -2.71119360 -2.71119360 + Si .23490000 -.37010000 -.37010000 -5.50116640 -1.00480640 -1.00480640 + Si -.37010000 .23490000 .00530000 1.78516640 -2.71119360 -1.00480640 + Si -.37010000 .00530000 .23490000 1.78516640 -1.00480640 -2.71119360 + Si .37010000 -.00530000 .37010000 2.71119360 5.50116640 2.71119360 + Si -.23490000 .37010000 -.00530000 2.71119360 -1.78516640 1.00480640 + Si .37010000 -.23490000 .37010000 1.00480640 5.50116640 1.00480640 + Si -.00530000 .37010000 -.23490000 1.00480640 -1.78516640 2.71119360 + Si -.37010000 .00530000 -.37010000 -2.71119360 -5.50116640 -2.71119360 + Si .23490000 -.37010000 .00530000 -2.71119360 1.78516640 -1.00480640 + Si -.37010000 .23490000 -.37010000 -1.00480640 -5.50116640 -1.00480640 + Si .00530000 -.37010000 .23490000 -1.00480640 1.78516640 -2.71119360 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY m<3>m - &END - &END + CHECK_SYMMETRY m<3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_32_Si34 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_32_Si46.inp b/tests/QS/regtest-sym-4/c_32_Si46.inp index 0a3d1af949..89f09090e9 100644 --- a/tests/QS/regtest-sym-4/c_32_Si46.inp +++ b/tests/QS/regtest-sym-4/c_32_Si46.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_32_Si46 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,71 +17,67 @@ &END DFT &SUBSYS &CELL -#Si(46) Clathrate & Pm(-3)n-O_h^3 #223 & cP46 & Adams et al. PRB 49, 8048 (1994) - A 10.35500000 .00000000 .00000000 - B .00000000 10.35500000 .00000000 - C .00000000 .00000000 10.35500000 + #Si(46) Clathrate & Pm(-3)n-O_h^3 #223 & cP46 & Adams et al. PRB 49, 8048 (1994) + A 10.35500000 .00000000 .00000000 + B .00000000 10.35500000 .00000000 + C .00000000 .00000000 10.35500000 &END CELL &COORD - SCALED -Si .25000000 .50000000 .00000000 2.58875000 5.17750000 .00000000 -Si .00000000 .25000000 .50000000 .00000000 2.58875000 5.17750000 -Si .50000000 .00000000 .25000000 5.17750000 .00000000 2.58875000 -Si .75000000 .50000000 .00000000 7.76625000 5.17750000 .00000000 -Si .00000000 .75000000 .50000000 .00000000 7.76625000 5.17750000 -Si .50000000 .00000000 .75000000 5.17750000 .00000000 7.76625000 -Si .18370000 .18370000 .18370000 1.90221350 1.90221350 1.90221350 -Si -.18370000 -.18370000 -.18370000 -1.90221350 -1.90221350 -1.90221350 -Si .18370000 -.18370000 -.18370000 1.90221350 -1.90221350 -1.90221350 -Si -.18370000 .18370000 -.18370000 -1.90221350 1.90221350 -1.90221350 -Si -.18370000 -.18370000 .18370000 -1.90221350 -1.90221350 1.90221350 -Si -.18370000 .18370000 .18370000 -1.90221350 1.90221350 1.90221350 -Si .18370000 -.18370000 .18370000 1.90221350 -1.90221350 1.90221350 -Si .18370000 .18370000 -.18370000 1.90221350 1.90221350 -1.90221350 -Si .68370000 .68370000 .68370000 7.07971350 7.07971350 7.07971350 -Si -.68370000 -.68370000 -.68370000 -7.07971350 -7.07971350 -7.07971350 -Si .68370000 -.68370000 -.68370000 7.07971350 -7.07971350 -7.07971350 -Si -.68370000 .68370000 -.68370000 -7.07971350 7.07971350 -7.07971350 -Si -.68370000 -.68370000 .68370000 -7.07971350 -7.07971350 7.07971350 -Si -.68370000 .68370000 .68370000 -7.07971350 7.07971350 7.07971350 -Si .68370000 -.68370000 .68370000 7.07971350 -7.07971350 7.07971350 -Si .68370000 .68370000 -.68370000 7.07971350 7.07971350 -7.07971350 -Si .00000000 .11720000 .30770000 .00000000 1.21360600 3.18623350 -Si .00000000 -.11720000 -.30770000 .00000000 -1.21360600 -3.18623350 -Si .30770000 .00000000 .11720000 3.18623350 .00000000 1.21360600 -Si -.30770000 .00000000 -.11720000 -3.18623350 .00000000 -1.21360600 -Si .11720000 .30770000 .00000000 1.21360600 3.18623350 .00000000 -Si -.11720000 -.30770000 .00000000 -1.21360600 -3.18623350 .00000000 -Si .00000000 .11720000 -.30770000 .00000000 1.21360600 -3.18623350 -Si .00000000 -.11720000 .30770000 .00000000 -1.21360600 3.18623350 -Si -.30770000 .00000000 .11720000 -3.18623350 .00000000 1.21360600 -Si .30770000 .00000000 -.11720000 3.18623350 .00000000 -1.21360600 -Si .11720000 -.30770000 .00000000 1.21360600 -3.18623350 .00000000 -Si -.11720000 .30770000 .00000000 -1.21360600 3.18623350 .00000000 -Si .50000000 .80770000 .61720000 5.17750000 8.36373350 6.39110600 -Si .50000000 -.80770000 -.61720000 5.17750000 -8.36373350 -6.39110600 -Si .50000000 -.80770000 .61720000 5.17750000 -8.36373350 6.39110600 -Si .50000000 .80770000 -.61720000 5.17750000 8.36373350 -6.39110600 -Si .61720000 .50000000 .80770000 6.39110600 5.17750000 8.36373350 -Si -.61720000 .50000000 -.80770000 -6.39110600 5.17750000 -8.36373350 -Si .61720000 .50000000 -.80770000 6.39110600 5.17750000 -8.36373350 -Si -.61720000 .50000000 .80770000 -6.39110600 5.17750000 8.36373350 -Si .80770000 .61720000 .50000000 8.36373350 6.39110600 5.17750000 -Si -.80770000 -.61720000 .50000000 -8.36373350 -6.39110600 5.17750000 -Si -.80770000 .61720000 .50000000 -8.36373350 6.39110600 5.17750000 -Si .80770000 -.61720000 .50000000 8.36373350 -6.39110600 5.17750000 + SCALED + Si .25000000 .50000000 .00000000 2.58875000 5.17750000 .00000000 + Si .00000000 .25000000 .50000000 .00000000 2.58875000 5.17750000 + Si .50000000 .00000000 .25000000 5.17750000 .00000000 2.58875000 + Si .75000000 .50000000 .00000000 7.76625000 5.17750000 .00000000 + Si .00000000 .75000000 .50000000 .00000000 7.76625000 5.17750000 + Si .50000000 .00000000 .75000000 5.17750000 .00000000 7.76625000 + Si .18370000 .18370000 .18370000 1.90221350 1.90221350 1.90221350 + Si -.18370000 -.18370000 -.18370000 -1.90221350 -1.90221350 -1.90221350 + Si .18370000 -.18370000 -.18370000 1.90221350 -1.90221350 -1.90221350 + Si -.18370000 .18370000 -.18370000 -1.90221350 1.90221350 -1.90221350 + Si -.18370000 -.18370000 .18370000 -1.90221350 -1.90221350 1.90221350 + Si -.18370000 .18370000 .18370000 -1.90221350 1.90221350 1.90221350 + Si .18370000 -.18370000 .18370000 1.90221350 -1.90221350 1.90221350 + Si .18370000 .18370000 -.18370000 1.90221350 1.90221350 -1.90221350 + Si .68370000 .68370000 .68370000 7.07971350 7.07971350 7.07971350 + Si -.68370000 -.68370000 -.68370000 -7.07971350 -7.07971350 -7.07971350 + Si .68370000 -.68370000 -.68370000 7.07971350 -7.07971350 -7.07971350 + Si -.68370000 .68370000 -.68370000 -7.07971350 7.07971350 -7.07971350 + Si -.68370000 -.68370000 .68370000 -7.07971350 -7.07971350 7.07971350 + Si -.68370000 .68370000 .68370000 -7.07971350 7.07971350 7.07971350 + Si .68370000 -.68370000 .68370000 7.07971350 -7.07971350 7.07971350 + Si .68370000 .68370000 -.68370000 7.07971350 7.07971350 -7.07971350 + Si .00000000 .11720000 .30770000 .00000000 1.21360600 3.18623350 + Si .00000000 -.11720000 -.30770000 .00000000 -1.21360600 -3.18623350 + Si .30770000 .00000000 .11720000 3.18623350 .00000000 1.21360600 + Si -.30770000 .00000000 -.11720000 -3.18623350 .00000000 -1.21360600 + Si .11720000 .30770000 .00000000 1.21360600 3.18623350 .00000000 + Si -.11720000 -.30770000 .00000000 -1.21360600 -3.18623350 .00000000 + Si .00000000 .11720000 -.30770000 .00000000 1.21360600 -3.18623350 + Si .00000000 -.11720000 .30770000 .00000000 -1.21360600 3.18623350 + Si -.30770000 .00000000 .11720000 -3.18623350 .00000000 1.21360600 + Si .30770000 .00000000 -.11720000 3.18623350 .00000000 -1.21360600 + Si .11720000 -.30770000 .00000000 1.21360600 -3.18623350 .00000000 + Si -.11720000 .30770000 .00000000 -1.21360600 3.18623350 .00000000 + Si .50000000 .80770000 .61720000 5.17750000 8.36373350 6.39110600 + Si .50000000 -.80770000 -.61720000 5.17750000 -8.36373350 -6.39110600 + Si .50000000 -.80770000 .61720000 5.17750000 -8.36373350 6.39110600 + Si .50000000 .80770000 -.61720000 5.17750000 8.36373350 -6.39110600 + Si .61720000 .50000000 .80770000 6.39110600 5.17750000 8.36373350 + Si -.61720000 .50000000 -.80770000 -6.39110600 5.17750000 -8.36373350 + Si .61720000 .50000000 -.80770000 6.39110600 5.17750000 -8.36373350 + Si -.61720000 .50000000 .80770000 -6.39110600 5.17750000 8.36373350 + Si .80770000 .61720000 .50000000 8.36373350 6.39110600 5.17750000 + Si -.80770000 -.61720000 .50000000 -8.36373350 -6.39110600 5.17750000 + Si -.80770000 .61720000 .50000000 -8.36373350 6.39110600 5.17750000 + Si .80770000 -.61720000 .50000000 8.36373350 -6.39110600 5.17750000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY m<3>m - &END - &END + CHECK_SYMMETRY m<3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_32_Si46 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_32_UB12.inp b/tests/QS/regtest-sym-4/c_32_UB12.inp index d5babfeac2..ecd8bc37ee 100644 --- a/tests/QS/regtest-sym-4/c_32_UB12.inp +++ b/tests/QS/regtest-sym-4/c_32_UB12.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_32_UB12 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,39 +17,35 @@ &END DFT &SUBSYS &CELL -#U B_{12} & Fm(-3)m-O_h^5 #225 & cF52 & D2_f & Pearon's Alloys pp. 757-8 - A 0.00000000 3.73850000 3.73850000 - B 3.73850000 0.00000000 3.73850000 - C 3.73850000 3.73850000 0.00000000 + #U B_{12} & Fm(-3)m-O_h^5 #225 & cF52 & D2_f & Pearon's Alloys pp. 757-8 + A 0.00000000 3.73850000 3.73850000 + B 3.73850000 0.00000000 3.73850000 + C 3.73850000 3.73850000 0.00000000 &END CELL &COORD - SCALED -#replace U by Ti -Ti 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -B -0.16666667 0.50000000 0.50000000 3.73850000 1.24616667 1.24616667 -B 0.50000000 -0.16666667 0.50000000 1.24616667 3.73850000 1.24616667 -B 0.50000000 0.50000000 -0.16666667 1.24616667 1.24616667 3.73850000 -B 0.50000000 0.16666667 -0.16666667 0.00000000 1.24616667 2.49233333 -B 0.16666667 0.50000000 -0.16666667 1.24616667 0.00000000 2.49233333 -B 0.16666667 -0.16666667 0.50000000 1.24616667 2.49233333 0.00000000 -B 0.16666667 0.50000000 0.50000000 3.73850000 2.49233333 2.49233333 -B 0.50000000 0.16666667 0.50000000 2.49233333 3.73850000 2.49233333 -B 0.50000000 0.50000000 0.16666667 2.49233333 2.49233333 3.73850000 -B 0.50000000 -0.16666667 0.16666667 0.00000000 2.49233333 1.24616667 -B -0.16666667 0.50000000 0.16666667 2.49233333 0.00000000 1.24616667 -B -0.16666667 0.16666667 0.50000000 2.49233333 1.24616667 0.00000000 + SCALED + #replace U by Ti + Ti 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + B -0.16666667 0.50000000 0.50000000 3.73850000 1.24616667 1.24616667 + B 0.50000000 -0.16666667 0.50000000 1.24616667 3.73850000 1.24616667 + B 0.50000000 0.50000000 -0.16666667 1.24616667 1.24616667 3.73850000 + B 0.50000000 0.16666667 -0.16666667 0.00000000 1.24616667 2.49233333 + B 0.16666667 0.50000000 -0.16666667 1.24616667 0.00000000 2.49233333 + B 0.16666667 -0.16666667 0.50000000 1.24616667 2.49233333 0.00000000 + B 0.16666667 0.50000000 0.50000000 3.73850000 2.49233333 2.49233333 + B 0.50000000 0.16666667 0.50000000 2.49233333 3.73850000 2.49233333 + B 0.50000000 0.50000000 0.16666667 2.49233333 2.49233333 3.73850000 + B 0.50000000 -0.16666667 0.16666667 0.00000000 2.49233333 1.24616667 + B -0.16666667 0.50000000 0.16666667 2.49233333 0.00000000 1.24616667 + B -0.16666667 0.16666667 0.50000000 2.49233333 1.24616667 0.00000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY m<3>m - &END - &END + CHECK_SYMMETRY m<3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_32_UB12 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_32_austerite.inp b/tests/QS/regtest-sym-4/c_32_austerite.inp index edfc68712b..d54a15a187 100644 --- a/tests/QS/regtest-sym-4/c_32_austerite.inp +++ b/tests/QS/regtest-sym-4/c_32_austerite.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_32_austerite + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,57 +17,53 @@ &END DFT &SUBSYS &CELL -#32 atom simple supercell of fcc with full symmetry & Pm(-3)m & O_h^1 & #221 & c - A 7.04000000 0.00000000 0.00000000 - B 0.00000000 7.04000000 0.00000000 - C 0.00000000 0.00000000 7.04000000 + #32 atom simple supercell of fcc with full symmetry & Pm(-3)m & O_h^1 & #221 & c + A 7.04000000 0.00000000 0.00000000 + B 0.00000000 7.04000000 0.00000000 + C 0.00000000 0.00000000 7.04000000 &END CELL &COORD - SCALED -Cr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.00000000 0.24500000 0.24500000 0.00000000 1.72480000 1.72480000 -Fe 0.24500000 0.00000000 0.24500000 1.72480000 0.00000000 1.72480000 -Fe 0.24500000 0.24500000 0.00000000 1.72480000 1.72480000 0.00000000 -Fe 0.00000000 0.24500000 -0.24500000 0.00000000 1.72480000 -1.72480000 -Fe 0.24500000 0.00000000 -0.24500000 1.72480000 0.00000000 -1.72480000 -Fe 0.24500000 -0.24500000 0.00000000 1.72480000 -1.72480000 0.00000000 -Fe 0.00000000 -0.24500000 0.24500000 0.00000000 -1.72480000 1.72480000 -Fe -0.24500000 0.00000000 0.24500000 -1.72480000 0.00000000 1.72480000 -Fe -0.24500000 0.24500000 0.00000000 -1.72480000 1.72480000 0.00000000 -Fe 0.00000000 -0.24500000 -0.24500000 0.00000000 -1.72480000 -1.72480000 -Fe -0.24500000 0.00000000 -0.24500000 -1.72480000 0.00000000 -1.72480000 -Fe -0.24500000 -0.24500000 0.00000000 -1.72480000 -1.72480000 0.00000000 -Ni 0.50000000 0.00000000 0.00000000 3.52000000 0.00000000 0.00000000 -Ni 0.00000000 0.50000000 0.00000000 0.00000000 3.52000000 0.00000000 -Ni 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 3.52000000 -Fe 0.50000000 0.26000000 0.26000000 3.52000000 1.83040000 1.83040000 -Fe 0.26000000 0.50000000 0.26000000 1.83040000 3.52000000 1.83040000 -Fe 0.26000000 0.26000000 0.50000000 1.83040000 1.83040000 3.52000000 -Fe 0.50000000 0.26000000 -0.26000000 3.52000000 1.83040000 -1.83040000 -Fe 0.26000000 0.50000000 -0.26000000 1.83040000 3.52000000 -1.83040000 -Fe 0.26000000 -0.26000000 0.50000000 1.83040000 -1.83040000 3.52000000 -Fe 0.50000000 -0.26000000 0.26000000 3.52000000 -1.83040000 1.83040000 -Fe -0.26000000 0.50000000 0.26000000 -1.83040000 3.52000000 1.83040000 -Fe -0.26000000 0.26000000 0.50000000 -1.83040000 1.83040000 3.52000000 -Fe 0.50000000 -0.26000000 -0.26000000 3.52000000 -1.83040000 -1.83040000 -Fe -0.26000000 0.50000000 -0.26000000 -1.83040000 3.52000000 -1.83040000 -Fe -0.26000000 -0.26000000 0.50000000 -1.83040000 -1.83040000 3.52000000 -Ni 0.00000000 0.50000000 0.50000000 0.00000000 3.52000000 3.52000000 -Ni 0.50000000 0.00000000 0.50000000 3.52000000 0.00000000 3.52000000 -Ni 0.50000000 0.50000000 0.00000000 3.52000000 3.52000000 0.00000000 -Fe 0.50000000 0.50000000 0.50000000 3.52000000 3.52000000 3.52000000 + SCALED + Cr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Fe 0.00000000 0.24500000 0.24500000 0.00000000 1.72480000 1.72480000 + Fe 0.24500000 0.00000000 0.24500000 1.72480000 0.00000000 1.72480000 + Fe 0.24500000 0.24500000 0.00000000 1.72480000 1.72480000 0.00000000 + Fe 0.00000000 0.24500000 -0.24500000 0.00000000 1.72480000 -1.72480000 + Fe 0.24500000 0.00000000 -0.24500000 1.72480000 0.00000000 -1.72480000 + Fe 0.24500000 -0.24500000 0.00000000 1.72480000 -1.72480000 0.00000000 + Fe 0.00000000 -0.24500000 0.24500000 0.00000000 -1.72480000 1.72480000 + Fe -0.24500000 0.00000000 0.24500000 -1.72480000 0.00000000 1.72480000 + Fe -0.24500000 0.24500000 0.00000000 -1.72480000 1.72480000 0.00000000 + Fe 0.00000000 -0.24500000 -0.24500000 0.00000000 -1.72480000 -1.72480000 + Fe -0.24500000 0.00000000 -0.24500000 -1.72480000 0.00000000 -1.72480000 + Fe -0.24500000 -0.24500000 0.00000000 -1.72480000 -1.72480000 0.00000000 + Ni 0.50000000 0.00000000 0.00000000 3.52000000 0.00000000 0.00000000 + Ni 0.00000000 0.50000000 0.00000000 0.00000000 3.52000000 0.00000000 + Ni 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 3.52000000 + Fe 0.50000000 0.26000000 0.26000000 3.52000000 1.83040000 1.83040000 + Fe 0.26000000 0.50000000 0.26000000 1.83040000 3.52000000 1.83040000 + Fe 0.26000000 0.26000000 0.50000000 1.83040000 1.83040000 3.52000000 + Fe 0.50000000 0.26000000 -0.26000000 3.52000000 1.83040000 -1.83040000 + Fe 0.26000000 0.50000000 -0.26000000 1.83040000 3.52000000 -1.83040000 + Fe 0.26000000 -0.26000000 0.50000000 1.83040000 -1.83040000 3.52000000 + Fe 0.50000000 -0.26000000 0.26000000 3.52000000 -1.83040000 1.83040000 + Fe -0.26000000 0.50000000 0.26000000 -1.83040000 3.52000000 1.83040000 + Fe -0.26000000 0.26000000 0.50000000 -1.83040000 1.83040000 3.52000000 + Fe 0.50000000 -0.26000000 -0.26000000 3.52000000 -1.83040000 -1.83040000 + Fe -0.26000000 0.50000000 -0.26000000 -1.83040000 3.52000000 -1.83040000 + Fe -0.26000000 -0.26000000 0.50000000 -1.83040000 -1.83040000 3.52000000 + Ni 0.00000000 0.50000000 0.50000000 0.00000000 3.52000000 3.52000000 + Ni 0.50000000 0.00000000 0.50000000 3.52000000 0.00000000 3.52000000 + Ni 0.50000000 0.50000000 0.00000000 3.52000000 3.52000000 0.00000000 + Fe 0.50000000 0.50000000 0.50000000 3.52000000 3.52000000 3.52000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY m<3>m - &END - &END + CHECK_SYMMETRY m<3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_32_austerite - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_32_bcc.inp b/tests/QS/regtest-sym-4/c_32_bcc.inp index a6d917be74..9d9a5073aa 100644 --- a/tests/QS/regtest-sym-4/c_32_bcc.inp +++ b/tests/QS/regtest-sym-4/c_32_bcc.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT c_32_bcc + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -5,7 +10,7 @@ &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -13,26 +18,22 @@ &END DFT &SUBSYS &CELL -#Nb (for W) & Im(-3)m & #229 & cI2 & A2 & Ashcroft and Mermin, 70 - A -1.65000000 1.65000000 1.65000000 - B 1.65000000 -1.65000000 1.65000000 - C 1.65000000 1.65000000 -1.65000000 + #Nb (for W) & Im(-3)m & #229 & cI2 & A2 & Ashcroft and Mermin, 70 + A -1.65000000 1.65000000 1.65000000 + B 1.65000000 -1.65000000 1.65000000 + C 1.65000000 1.65000000 -1.65000000 &END CELL &COORD - SCALED -Nb .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 + SCALED + Nb .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY m<3>m - &END - &END + CHECK_SYMMETRY m<3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_32_bcc - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_32_bcristobalite.inp b/tests/QS/regtest-sym-4/c_32_bcristobalite.inp index 0978274c38..d0b9f43ab7 100644 --- a/tests/QS/regtest-sym-4/c_32_bcristobalite.inp +++ b/tests/QS/regtest-sym-4/c_32_bcristobalite.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_32_bcristobalite + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,31 +17,27 @@ &END DFT &SUBSYS &CELL -#Ideal beta-Cristobalite (SiO_2) & Fd(-3)m (#227, O^7_h) & cF24 & C9 & Wyckoff, Vol. I, pp. 318-19, Pearson's Handbook Vol. IV, p. 4759 - A .00000000 3.58300000 3.58300000 - B 3.58300000 .00000000 3.58300000 - C 3.58300000 3.58300000 .00000000 + #Ideal beta-Cristobalite (SiO_2) & Fd(-3)m (#227, O^7_h) & cF24 & C9 & Wyckoff, Vol. I, pp. 318-19, Pearson's Handbook Vol. IV, p. 4759 + A .00000000 3.58300000 3.58300000 + B 3.58300000 .00000000 3.58300000 + C 3.58300000 3.58300000 .00000000 &END CELL &COORD - SCALED -Si .12500000 .12500000 .12500000 .89575000 .89575000 .89575000 -Si -.12500000 -.12500000 -.12500000 -.89575000 -.89575000 -.89575000 -O .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -O .50000000 .00000000 .00000000 .00000000 1.79150000 1.79150000 -O .00000000 .50000000 .00000000 1.79150000 .00000000 1.79150000 -O .00000000 .00000000 .50000000 1.79150000 1.79150000 .00000000 + SCALED + Si .12500000 .12500000 .12500000 .89575000 .89575000 .89575000 + Si -.12500000 -.12500000 -.12500000 -.89575000 -.89575000 -.89575000 + O .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 + O .50000000 .00000000 .00000000 .00000000 1.79150000 1.79150000 + O .00000000 .50000000 .00000000 1.79150000 .00000000 1.79150000 + O .00000000 .00000000 .50000000 1.79150000 1.79150000 .00000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY m<3>m - &END - &END + CHECK_SYMMETRY m<3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_32_bcristobalite - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_32_causterite.inp b/tests/QS/regtest-sym-4/c_32_causterite.inp index 0c8f15482d..f11b984b4c 100644 --- a/tests/QS/regtest-sym-4/c_32_causterite.inp +++ b/tests/QS/regtest-sym-4/c_32_causterite.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_32_causterite + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,52 +17,48 @@ &END DFT &SUBSYS &CELL -#27 atom fcc supercell of fcc with full symmetry & Fm(-3)m & O_h^5 & #225 & cF10 - A 0.00000000 5.28000000 5.28000000 - B 5.28000000 0.00000000 5.28000000 - C 5.28000000 5.28000000 0.00000000 + #27 atom fcc supercell of fcc with full symmetry & Fm(-3)m & O_h^5 & #225 & cF10 + A 0.00000000 5.28000000 5.28000000 + B 5.28000000 0.00000000 5.28000000 + C 5.28000000 5.28000000 0.00000000 &END CELL &COORD - SCALED -Cr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.32000000 0.00000000 0.00000000 0.00000000 1.68960000 1.68960000 -Fe 0.00000000 0.32000000 0.00000000 1.68960000 0.00000000 1.68960000 -Fe 0.00000000 0.00000000 0.32000000 1.68960000 1.68960000 0.00000000 -Fe 0.00000000 -0.32000000 0.32000000 0.00000000 1.68960000 -1.68960000 -Fe -0.32000000 0.00000000 0.32000000 1.68960000 0.00000000 -1.68960000 -Fe -0.32000000 0.32000000 0.00000000 1.68960000 -1.68960000 0.00000000 -Fe 0.00000000 0.32000000 -0.32000000 0.00000000 -1.68960000 1.68960000 -Fe 0.32000000 0.00000000 -0.32000000 -1.68960000 0.00000000 1.68960000 -Fe 0.32000000 -0.32000000 0.00000000 -1.68960000 1.68960000 0.00000000 -Fe -0.32000000 0.00000000 0.00000000 0.00000000 -1.68960000 -1.68960000 -Fe 0.00000000 -0.32000000 0.00000000 -1.68960000 0.00000000 -1.68960000 -Fe 0.00000000 0.00000000 -0.32000000 -1.68960000 -1.68960000 0.00000000 -Fe -0.32500000 0.32500000 0.32500000 3.43200000 0.00000000 0.00000000 -Fe 0.32500000 -0.32500000 0.32500000 0.00000000 3.43200000 0.00000000 -Fe 0.32500000 0.32500000 -0.32500000 0.00000000 0.00000000 3.43200000 -Fe 0.32500000 -0.32500000 -0.32500000 -3.43200000 0.00000000 0.00000000 -Fe -0.32500000 0.32500000 -0.32500000 0.00000000 -3.43200000 0.00000000 -Fe -0.32500000 -0.32500000 0.32500000 0.00000000 0.00000000 -3.43200000 -Ni 0.34167000 0.34167000 0.34167000 3.60803520 3.60803520 3.60803520 -Ni 1.02500000 -0.34167000 -0.34167000 -3.60803520 3.60798240 3.60798240 -Ni -0.34167000 1.02500000 -0.34167000 3.60798240 -3.60803520 3.60798240 -Ni -0.34167000 -0.34167000 1.02500000 3.60798240 3.60798240 -3.60803520 -Ni -0.34167000 -0.34167000 -0.34167000 -3.60803520 -3.60803520 -3.60803520 -Ni -1.02500000 0.34167000 0.34167000 3.60803520 -3.60798240 -3.60798240 -Ni 0.34167000 -1.02500000 0.34167000 -3.60798240 3.60803520 -3.60798240 -Ni 0.34167000 0.34167000 -1.02500000 -3.60798240 -3.60798240 3.60803520 + SCALED + Cr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Fe 0.32000000 0.00000000 0.00000000 0.00000000 1.68960000 1.68960000 + Fe 0.00000000 0.32000000 0.00000000 1.68960000 0.00000000 1.68960000 + Fe 0.00000000 0.00000000 0.32000000 1.68960000 1.68960000 0.00000000 + Fe 0.00000000 -0.32000000 0.32000000 0.00000000 1.68960000 -1.68960000 + Fe -0.32000000 0.00000000 0.32000000 1.68960000 0.00000000 -1.68960000 + Fe -0.32000000 0.32000000 0.00000000 1.68960000 -1.68960000 0.00000000 + Fe 0.00000000 0.32000000 -0.32000000 0.00000000 -1.68960000 1.68960000 + Fe 0.32000000 0.00000000 -0.32000000 -1.68960000 0.00000000 1.68960000 + Fe 0.32000000 -0.32000000 0.00000000 -1.68960000 1.68960000 0.00000000 + Fe -0.32000000 0.00000000 0.00000000 0.00000000 -1.68960000 -1.68960000 + Fe 0.00000000 -0.32000000 0.00000000 -1.68960000 0.00000000 -1.68960000 + Fe 0.00000000 0.00000000 -0.32000000 -1.68960000 -1.68960000 0.00000000 + Fe -0.32500000 0.32500000 0.32500000 3.43200000 0.00000000 0.00000000 + Fe 0.32500000 -0.32500000 0.32500000 0.00000000 3.43200000 0.00000000 + Fe 0.32500000 0.32500000 -0.32500000 0.00000000 0.00000000 3.43200000 + Fe 0.32500000 -0.32500000 -0.32500000 -3.43200000 0.00000000 0.00000000 + Fe -0.32500000 0.32500000 -0.32500000 0.00000000 -3.43200000 0.00000000 + Fe -0.32500000 -0.32500000 0.32500000 0.00000000 0.00000000 -3.43200000 + Ni 0.34167000 0.34167000 0.34167000 3.60803520 3.60803520 3.60803520 + Ni 1.02500000 -0.34167000 -0.34167000 -3.60803520 3.60798240 3.60798240 + Ni -0.34167000 1.02500000 -0.34167000 3.60798240 -3.60803520 3.60798240 + Ni -0.34167000 -0.34167000 1.02500000 3.60798240 3.60798240 -3.60803520 + Ni -0.34167000 -0.34167000 -0.34167000 -3.60803520 -3.60803520 -3.60803520 + Ni -1.02500000 0.34167000 0.34167000 3.60803520 -3.60798240 -3.60798240 + Ni 0.34167000 -1.02500000 0.34167000 -3.60798240 3.60803520 -3.60798240 + Ni 0.34167000 0.34167000 -1.02500000 -3.60798240 -3.60798240 3.60803520 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY m<3>m - &END - &END + CHECK_SYMMETRY m<3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_32_causterite - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_32_cferrite.inp b/tests/QS/regtest-sym-4/c_32_cferrite.inp index 0ef25e9518..a423bc8506 100644 --- a/tests/QS/regtest-sym-4/c_32_cferrite.inp +++ b/tests/QS/regtest-sym-4/c_32_cferrite.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_32_cferrite + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,57 +17,53 @@ &END DFT &SUBSYS &CELL -#32 atom bcc supercell of bcc with full symmetry & Fm(-3)m & O_h^5 & #225 & cF12 - A 0.00000000 5.74000000 5.74000000 - B 5.74000000 0.00000000 5.74000000 - C 5.74000000 5.74000000 0.00000000 + #32 atom bcc supercell of bcc with full symmetry & Fm(-3)m & O_h^5 & #225 & cF12 + A 0.00000000 5.74000000 5.74000000 + B 5.74000000 0.00000000 5.74000000 + C 5.74000000 5.74000000 0.00000000 &END CELL &COORD - SCALED -Cr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.12000000 0.12000000 0.12000000 1.37760000 1.37760000 1.37760000 -Fe 0.36000000 -0.12000000 -0.12000000 -1.37760000 1.37760000 1.37760000 -Fe -0.12000000 0.36000000 -0.12000000 1.37760000 -1.37760000 1.37760000 -Fe -0.12000000 -0.12000000 0.36000000 1.37760000 1.37760000 -1.37760000 -Fe -0.12000000 -0.12000000 -0.12000000 -1.37760000 -1.37760000 -1.37760000 -Fe -0.36000000 0.12000000 0.12000000 1.37760000 -1.37760000 -1.37760000 -Fe 0.12000000 -0.36000000 0.12000000 -1.37760000 1.37760000 -1.37760000 -Fe 0.12000000 0.12000000 -0.36000000 -1.37760000 -1.37760000 1.37760000 -Ni -0.25900000 0.25900000 0.25900000 2.97332000 0.00000000 0.00000000 -Ni 0.25900000 -0.25900000 0.25900000 0.00000000 2.97332000 0.00000000 -Ni 0.25900000 0.25900000 -0.25900000 0.00000000 0.00000000 2.97332000 -Ni 0.25900000 -0.25900000 -0.25900000 -2.97332000 0.00000000 0.00000000 -Ni -0.25900000 0.25900000 -0.25900000 0.00000000 -2.97332000 0.00000000 -Ni -0.25900000 -0.25900000 0.25900000 0.00000000 0.00000000 -2.97332000 -Cr 0.50000000 0.00000000 0.00000000 0.00000000 2.87000000 2.87000000 -Cr 0.00000000 0.50000000 0.00000000 2.87000000 0.00000000 2.87000000 -Cr 0.00000000 0.00000000 0.50000000 2.87000000 2.87000000 0.00000000 -Cr 0.00000000 -0.50000000 0.50000000 0.00000000 2.87000000 -2.87000000 -Cr -0.50000000 0.00000000 0.50000000 2.87000000 0.00000000 -2.87000000 -Cr -0.50000000 0.50000000 0.00000000 2.87000000 -2.87000000 0.00000000 -Fe -0.63500000 0.36500000 0.36500000 4.19020000 -1.54980000 -1.54980000 -Fe 0.09500000 -0.36500000 -0.36500000 -4.19020000 -1.54980000 -1.54980000 -Fe -0.36500000 0.09500000 -0.36500000 -1.54980000 -4.19020000 -1.54980000 -Fe -0.36500000 -0.36500000 0.09500000 -1.54980000 -1.54980000 -4.19020000 -Fe 0.63500000 -0.36500000 -0.36500000 -4.19020000 1.54980000 1.54980000 -Fe -0.09500000 0.36500000 0.36500000 4.19020000 1.54980000 1.54980000 -Fe 0.36500000 -0.09500000 0.36500000 1.54980000 4.19020000 1.54980000 -Fe 0.36500000 0.36500000 -0.09500000 1.54980000 1.54980000 4.19020000 -Cr 0.25000000 0.25000000 0.25000000 2.87000000 2.87000000 2.87000000 -Cr -0.25000000 -0.25000000 -0.25000000 -2.87000000 -2.87000000 -2.87000000 -Ni -0.50000000 0.50000000 0.50000000 5.74000000 0.00000000 0.00000000 + SCALED + Cr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Fe 0.12000000 0.12000000 0.12000000 1.37760000 1.37760000 1.37760000 + Fe 0.36000000 -0.12000000 -0.12000000 -1.37760000 1.37760000 1.37760000 + Fe -0.12000000 0.36000000 -0.12000000 1.37760000 -1.37760000 1.37760000 + Fe -0.12000000 -0.12000000 0.36000000 1.37760000 1.37760000 -1.37760000 + Fe -0.12000000 -0.12000000 -0.12000000 -1.37760000 -1.37760000 -1.37760000 + Fe -0.36000000 0.12000000 0.12000000 1.37760000 -1.37760000 -1.37760000 + Fe 0.12000000 -0.36000000 0.12000000 -1.37760000 1.37760000 -1.37760000 + Fe 0.12000000 0.12000000 -0.36000000 -1.37760000 -1.37760000 1.37760000 + Ni -0.25900000 0.25900000 0.25900000 2.97332000 0.00000000 0.00000000 + Ni 0.25900000 -0.25900000 0.25900000 0.00000000 2.97332000 0.00000000 + Ni 0.25900000 0.25900000 -0.25900000 0.00000000 0.00000000 2.97332000 + Ni 0.25900000 -0.25900000 -0.25900000 -2.97332000 0.00000000 0.00000000 + Ni -0.25900000 0.25900000 -0.25900000 0.00000000 -2.97332000 0.00000000 + Ni -0.25900000 -0.25900000 0.25900000 0.00000000 0.00000000 -2.97332000 + Cr 0.50000000 0.00000000 0.00000000 0.00000000 2.87000000 2.87000000 + Cr 0.00000000 0.50000000 0.00000000 2.87000000 0.00000000 2.87000000 + Cr 0.00000000 0.00000000 0.50000000 2.87000000 2.87000000 0.00000000 + Cr 0.00000000 -0.50000000 0.50000000 0.00000000 2.87000000 -2.87000000 + Cr -0.50000000 0.00000000 0.50000000 2.87000000 0.00000000 -2.87000000 + Cr -0.50000000 0.50000000 0.00000000 2.87000000 -2.87000000 0.00000000 + Fe -0.63500000 0.36500000 0.36500000 4.19020000 -1.54980000 -1.54980000 + Fe 0.09500000 -0.36500000 -0.36500000 -4.19020000 -1.54980000 -1.54980000 + Fe -0.36500000 0.09500000 -0.36500000 -1.54980000 -4.19020000 -1.54980000 + Fe -0.36500000 -0.36500000 0.09500000 -1.54980000 -1.54980000 -4.19020000 + Fe 0.63500000 -0.36500000 -0.36500000 -4.19020000 1.54980000 1.54980000 + Fe -0.09500000 0.36500000 0.36500000 4.19020000 1.54980000 1.54980000 + Fe 0.36500000 -0.09500000 0.36500000 1.54980000 4.19020000 1.54980000 + Fe 0.36500000 0.36500000 -0.09500000 1.54980000 1.54980000 4.19020000 + Cr 0.25000000 0.25000000 0.25000000 2.87000000 2.87000000 2.87000000 + Cr -0.25000000 -0.25000000 -0.25000000 -2.87000000 -2.87000000 -2.87000000 + Ni -0.50000000 0.50000000 0.50000000 5.74000000 0.00000000 0.00000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY m<3>m - &END - &END + CHECK_SYMMETRY m<3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_32_cferrite - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_32_diamond.inp b/tests/QS/regtest-sym-4/c_32_diamond.inp index c1e658a342..dd70b44d98 100644 --- a/tests/QS/regtest-sym-4/c_32_diamond.inp +++ b/tests/QS/regtest-sym-4/c_32_diamond.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_32_diamond + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,27 +17,23 @@ &END DFT &SUBSYS &CELL -#C (Diamond) & Fd(-3)m & #227 & O_h^7 & cF8 & A4 & Ashcroft and Mermin, 76 - A 0.00000000 1.78500000 1.78500000 - B 1.78500000 0.00000000 1.78500000 - C 1.78500000 1.78500000 0.00000000 + #C (Diamond) & Fd(-3)m & #227 & O_h^7 & cF8 & A4 & Ashcroft and Mermin, 76 + A 0.00000000 1.78500000 1.78500000 + B 1.78500000 0.00000000 1.78500000 + C 1.78500000 1.78500000 0.00000000 &END CELL &COORD - SCALED -C 0.12500000 0.12500000 0.12500000 0.44625000 0.44625000 0.44625000 -C -0.12500000 -0.12500000 -0.12500000 -0.44625000 -0.44625000 -0.44625000 + SCALED + C 0.12500000 0.12500000 0.12500000 0.44625000 0.44625000 0.44625000 + C -0.12500000 -0.12500000 -0.12500000 -0.44625000 -0.44625000 -0.44625000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY m<3>m - &END - &END + CHECK_SYMMETRY m<3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_32_diamond - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_32_fcc.inp b/tests/QS/regtest-sym-4/c_32_fcc.inp index 97d489b506..d268c2743a 100644 --- a/tests/QS/regtest-sym-4/c_32_fcc.inp +++ b/tests/QS/regtest-sym-4/c_32_fcc.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT c_32_fcc + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -5,7 +10,7 @@ &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -13,26 +18,22 @@ &END DFT &SUBSYS &CELL -#Au (standing in for Cu) & Fm(-3)m & #225 & cF4 & A1 & Ashcroft and Mermin, 70 - A .00000000 2.04000000 2.04000000 - B 2.04000000 .00000000 2.04000000 - C 2.04000000 2.04000000 .00000000 + #Au (standing in for Cu) & Fm(-3)m & #225 & cF4 & A1 & Ashcroft and Mermin, 70 + A .00000000 2.04000000 2.04000000 + B 2.04000000 .00000000 2.04000000 + C 2.04000000 2.04000000 .00000000 &END CELL &COORD - SCALED -Au .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 + SCALED + Au .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY m<3>m - &END - &END + CHECK_SYMMETRY m<3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_32_fcc - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_32_ferrite.inp b/tests/QS/regtest-sym-4/c_32_ferrite.inp index 613703ced0..9bb2650cbb 100644 --- a/tests/QS/regtest-sym-4/c_32_ferrite.inp +++ b/tests/QS/regtest-sym-4/c_32_ferrite.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_32_ferrite + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,41 +17,37 @@ &END DFT &SUBSYS &CELL -#16 atom simple cubic supercell of bcc with full symmetry & Pm(-3)m & O_h^1 & #2 - A 5.74000000 0.00000000 0.00000000 - B 0.00000000 5.74000000 0.00000000 - C 0.00000000 0.00000000 5.74000000 + #16 atom simple cubic supercell of bcc with full symmetry & Pm(-3)m & O_h^1 & #2 + A 5.74000000 0.00000000 0.00000000 + B 0.00000000 5.74000000 0.00000000 + C 0.00000000 0.00000000 5.74000000 &END CELL &COORD - SCALED -Cr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.24500000 0.24500000 0.24500000 1.40630000 1.40630000 1.40630000 -Fe -0.24500000 0.24500000 0.24500000 -1.40630000 1.40630000 1.40630000 -Fe 0.24500000 -0.24500000 0.24500000 1.40630000 -1.40630000 1.40630000 -Fe 0.24500000 0.24500000 -0.24500000 1.40630000 1.40630000 -1.40630000 -Fe -0.24500000 -0.24500000 -0.24500000 -1.40630000 -1.40630000 -1.40630000 -Fe 0.24500000 -0.24500000 -0.24500000 1.40630000 -1.40630000 -1.40630000 -Fe -0.24500000 0.24500000 -0.24500000 -1.40630000 1.40630000 -1.40630000 -Fe -0.24500000 -0.24500000 0.24500000 -1.40630000 -1.40630000 1.40630000 -Ni 0.50000000 0.00000000 0.00000000 2.87000000 0.00000000 0.00000000 -Ni 0.00000000 0.50000000 0.00000000 0.00000000 2.87000000 0.00000000 -Ni 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 2.87000000 -Ni 0.00000000 0.50000000 0.50000000 0.00000000 2.87000000 2.87000000 -Ni 0.50000000 0.00000000 0.50000000 2.87000000 0.00000000 2.87000000 -Ni 0.50000000 0.50000000 0.00000000 2.87000000 2.87000000 0.00000000 -Mo 0.50000000 0.50000000 0.50000000 2.87000000 2.87000000 2.87000000 + SCALED + Cr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Fe 0.24500000 0.24500000 0.24500000 1.40630000 1.40630000 1.40630000 + Fe -0.24500000 0.24500000 0.24500000 -1.40630000 1.40630000 1.40630000 + Fe 0.24500000 -0.24500000 0.24500000 1.40630000 -1.40630000 1.40630000 + Fe 0.24500000 0.24500000 -0.24500000 1.40630000 1.40630000 -1.40630000 + Fe -0.24500000 -0.24500000 -0.24500000 -1.40630000 -1.40630000 -1.40630000 + Fe 0.24500000 -0.24500000 -0.24500000 1.40630000 -1.40630000 -1.40630000 + Fe -0.24500000 0.24500000 -0.24500000 -1.40630000 1.40630000 -1.40630000 + Fe -0.24500000 -0.24500000 0.24500000 -1.40630000 -1.40630000 1.40630000 + Ni 0.50000000 0.00000000 0.00000000 2.87000000 0.00000000 0.00000000 + Ni 0.00000000 0.50000000 0.00000000 0.00000000 2.87000000 0.00000000 + Ni 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 2.87000000 + Ni 0.00000000 0.50000000 0.50000000 0.00000000 2.87000000 2.87000000 + Ni 0.50000000 0.00000000 0.50000000 2.87000000 0.00000000 2.87000000 + Ni 0.50000000 0.50000000 0.00000000 2.87000000 2.87000000 0.00000000 + Mo 0.50000000 0.50000000 0.50000000 2.87000000 2.87000000 2.87000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY m<3>m - &END - &END + CHECK_SYMMETRY m<3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_32_ferrite - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_32_fluorite.inp b/tests/QS/regtest-sym-4/c_32_fluorite.inp index 58312dfd9b..74f083d299 100644 --- a/tests/QS/regtest-sym-4/c_32_fluorite.inp +++ b/tests/QS/regtest-sym-4/c_32_fluorite.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_32_fluorite + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,28 +17,24 @@ &END DFT &SUBSYS &CELL -#CaF_2 & Fm(-3)m-O_h^5 #225 & Fluorite & cF12 & C1 & Wyckoff v. I pp. 239-242 - A 0.00000000 2.73147500 2.73147500 - B 2.73147500 0.00000000 2.73147500 - C 2.73147500 2.73147500 0.00000000 + #CaF_2 & Fm(-3)m-O_h^5 #225 & Fluorite & cF12 & C1 & Wyckoff v. I pp. 239-242 + A 0.00000000 2.73147500 2.73147500 + B 2.73147500 0.00000000 2.73147500 + C 2.73147500 2.73147500 0.00000000 &END CELL &COORD - SCALED -Ca 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -F 0.25000000 0.25000000 0.25000000 1.36573750 1.36573750 1.36573750 -F 0.75000000 0.75000000 0.75000000 4.09721250 4.09721250 4.09721250 + SCALED + Ca 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + F 0.25000000 0.25000000 0.25000000 1.36573750 1.36573750 1.36573750 + F 0.75000000 0.75000000 0.75000000 4.09721250 4.09721250 4.09721250 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY m<3>m - &END - &END + CHECK_SYMMETRY m<3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_32_fluorite - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_32_hausterite.inp b/tests/QS/regtest-sym-4/c_32_hausterite.inp index 89ceabb64d..e47f836f08 100644 --- a/tests/QS/regtest-sym-4/c_32_hausterite.inp +++ b/tests/QS/regtest-sym-4/c_32_hausterite.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_32_hausterite + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,41 +17,37 @@ &END DFT &SUBSYS &CELL -#16 atom bcc supercell of fcc with full symmetry & Im(-3)m & O_h^9 & #229 & cI32 - A -3.52000000 3.52000000 3.52000000 - B 3.52000000 -3.52000000 3.52000000 - C 3.52000000 3.52000000 -3.52000000 + #16 atom bcc supercell of fcc with full symmetry & Im(-3)m & O_h^9 & #229 & cI32 + A -3.52000000 3.52000000 3.52000000 + B 3.52000000 -3.52000000 3.52000000 + C 3.52000000 3.52000000 -3.52000000 &END CELL &COORD - SCALED -Cr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.47500000 0.23750000 0.23750000 0.00000000 1.67200000 1.67200000 -Fe 0.23750000 0.47500000 0.23750000 1.67200000 0.00000000 1.67200000 -Fe 0.23750000 0.23750000 0.47500000 1.67200000 1.67200000 0.00000000 -Fe 0.00000000 -0.23750000 0.23750000 0.00000000 1.67200000 -1.67200000 -Fe -0.23750000 0.00000000 0.23750000 1.67200000 0.00000000 -1.67200000 -Fe -0.23750000 0.23750000 0.00000000 1.67200000 -1.67200000 0.00000000 -Fe 0.00000000 0.23750000 -0.23750000 0.00000000 -1.67200000 1.67200000 -Fe 0.23750000 0.00000000 -0.23750000 -1.67200000 0.00000000 1.67200000 -Fe 0.23750000 -0.23750000 0.00000000 -1.67200000 1.67200000 0.00000000 -Fe -0.47500000 -0.23750000 -0.23750000 0.00000000 -1.67200000 -1.67200000 -Fe -0.23750000 -0.47500000 -0.23750000 -1.67200000 0.00000000 -1.67200000 -Fe -0.23750000 -0.23750000 -0.47500000 -1.67200000 -1.67200000 0.00000000 -Ni 0.00000000 0.50000000 0.50000000 3.52000000 0.00000000 0.00000000 -Ni 0.50000000 0.00000000 0.50000000 0.00000000 3.52000000 0.00000000 -Ni 0.50000000 0.50000000 0.00000000 0.00000000 0.00000000 3.52000000 + SCALED + Cr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Fe 0.47500000 0.23750000 0.23750000 0.00000000 1.67200000 1.67200000 + Fe 0.23750000 0.47500000 0.23750000 1.67200000 0.00000000 1.67200000 + Fe 0.23750000 0.23750000 0.47500000 1.67200000 1.67200000 0.00000000 + Fe 0.00000000 -0.23750000 0.23750000 0.00000000 1.67200000 -1.67200000 + Fe -0.23750000 0.00000000 0.23750000 1.67200000 0.00000000 -1.67200000 + Fe -0.23750000 0.23750000 0.00000000 1.67200000 -1.67200000 0.00000000 + Fe 0.00000000 0.23750000 -0.23750000 0.00000000 -1.67200000 1.67200000 + Fe 0.23750000 0.00000000 -0.23750000 -1.67200000 0.00000000 1.67200000 + Fe 0.23750000 -0.23750000 0.00000000 -1.67200000 1.67200000 0.00000000 + Fe -0.47500000 -0.23750000 -0.23750000 0.00000000 -1.67200000 -1.67200000 + Fe -0.23750000 -0.47500000 -0.23750000 -1.67200000 0.00000000 -1.67200000 + Fe -0.23750000 -0.23750000 -0.47500000 -1.67200000 -1.67200000 0.00000000 + Ni 0.00000000 0.50000000 0.50000000 3.52000000 0.00000000 0.00000000 + Ni 0.50000000 0.00000000 0.50000000 0.00000000 3.52000000 0.00000000 + Ni 0.50000000 0.50000000 0.00000000 0.00000000 0.00000000 3.52000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY m<3>m - &END - &END + CHECK_SYMMETRY m<3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_32_hausterite - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_32_hferrite16.inp b/tests/QS/regtest-sym-4/c_32_hferrite16.inp index 1e050ebd32..f64fa92e64 100644 --- a/tests/QS/regtest-sym-4/c_32_hferrite16.inp +++ b/tests/QS/regtest-sym-4/c_32_hferrite16.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_32_hferrite16 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,33 +17,29 @@ &END DFT &SUBSYS &CELL -#8 atom bcc supercell of bcc with full symmetry & Im(-3)m & O_h^9 & #229 & cI16 - A -2.87000000 2.87000000 2.87000000 - B 2.87000000 -2.87000000 2.87000000 - C 2.87000000 2.87000000 -2.87000000 + #8 atom bcc supercell of bcc with full symmetry & Im(-3)m & O_h^9 & #229 & cI16 + A -2.87000000 2.87000000 2.87000000 + B 2.87000000 -2.87000000 2.87000000 + C 2.87000000 2.87000000 -2.87000000 &END CELL &COORD - SCALED -Cr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.50000000 0.50000000 0.50000000 1.43500000 1.43500000 1.43500000 -Fe 0.50000000 0.00000000 0.00000000 -1.43500000 1.43500000 1.43500000 -Fe 0.00000000 0.50000000 0.00000000 1.43500000 -1.43500000 1.43500000 -Fe 0.00000000 0.00000000 0.50000000 1.43500000 1.43500000 -1.43500000 -Ni 0.00000000 0.50000000 0.50000000 2.87000000 0.00000000 0.00000000 -Ni 0.50000000 0.00000000 0.50000000 0.00000000 2.87000000 0.00000000 -Ni 0.50000000 0.50000000 0.00000000 0.00000000 0.00000000 2.87000000 + SCALED + Cr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Fe 0.50000000 0.50000000 0.50000000 1.43500000 1.43500000 1.43500000 + Fe 0.50000000 0.00000000 0.00000000 -1.43500000 1.43500000 1.43500000 + Fe 0.00000000 0.50000000 0.00000000 1.43500000 -1.43500000 1.43500000 + Fe 0.00000000 0.00000000 0.50000000 1.43500000 1.43500000 -1.43500000 + Ni 0.00000000 0.50000000 0.50000000 2.87000000 0.00000000 0.00000000 + Ni 0.50000000 0.00000000 0.50000000 0.00000000 2.87000000 0.00000000 + Ni 0.50000000 0.50000000 0.00000000 0.00000000 0.00000000 2.87000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY m<3>m - &END - &END + CHECK_SYMMETRY m<3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_32_hferrite16 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_32_hferrite54.inp b/tests/QS/regtest-sym-4/c_32_hferrite54.inp index 0f657ce56b..27d369c9ca 100644 --- a/tests/QS/regtest-sym-4/c_32_hferrite54.inp +++ b/tests/QS/regtest-sym-4/c_32_hferrite54.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_32_hferrite54 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,52 +17,48 @@ &END DFT &SUBSYS &CELL -#27 atom bcc supercell of bcc with full symmetry & Im(-3)m & O_h^9 & #229 & cI27 - A -4.30500000 4.30500000 4.30500000 - B 4.30500000 -4.30500000 4.30500000 - C 4.30500000 4.30500000 -4.30500000 + #27 atom bcc supercell of bcc with full symmetry & Im(-3)m & O_h^9 & #229 & cI27 + A -4.30500000 4.30500000 4.30500000 + B 4.30500000 -4.30500000 4.30500000 + C 4.30500000 4.30500000 -4.30500000 &END CELL &COORD - SCALED -Cr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.30000000 0.30000000 0.30000000 1.29150000 1.29150000 1.29150000 -Fe 0.30000000 0.00000000 0.00000000 -1.29150000 1.29150000 1.29150000 -Fe 0.00000000 0.30000000 0.00000000 1.29150000 -1.29150000 1.29150000 -Fe 0.00000000 0.00000000 0.30000000 1.29150000 1.29150000 -1.29150000 -Fe -0.30000000 -0.30000000 -0.30000000 -1.29150000 -1.29150000 -1.29150000 -Fe -0.30000000 0.00000000 0.00000000 1.29150000 -1.29150000 -1.29150000 -Fe 0.00000000 -0.30000000 0.00000000 -1.29150000 1.29150000 -1.29150000 -Fe 0.00000000 0.00000000 -0.30000000 -1.29150000 -1.29150000 1.29150000 -Ni 0.00000000 0.34000000 0.34000000 2.92740000 0.00000000 0.00000000 -Ni 0.34000000 0.00000000 0.34000000 0.00000000 2.92740000 0.00000000 -Ni 0.34000000 0.34000000 0.00000000 0.00000000 0.00000000 2.92740000 -Ni 0.00000000 -0.34000000 -0.34000000 -2.92740000 0.00000000 0.00000000 -Ni -0.34000000 0.00000000 -0.34000000 0.00000000 -2.92740000 0.00000000 -Ni -0.34000000 -0.34000000 0.00000000 0.00000000 0.00000000 -2.92740000 -Fe 0.64000000 0.32000000 0.32000000 0.00000000 2.75520000 2.75520000 -Fe 0.32000000 0.64000000 0.32000000 2.75520000 0.00000000 2.75520000 -Fe 0.32000000 0.32000000 0.64000000 2.75520000 2.75520000 0.00000000 -Fe 0.00000000 -0.32000000 0.32000000 0.00000000 2.75520000 -2.75520000 -Fe -0.32000000 0.00000000 0.32000000 2.75520000 0.00000000 -2.75520000 -Fe -0.32000000 0.32000000 0.00000000 2.75520000 -2.75520000 0.00000000 -Fe -0.64000000 -0.32000000 -0.32000000 0.00000000 -2.75520000 -2.75520000 -Fe -0.32000000 -0.64000000 -0.32000000 -2.75520000 0.00000000 -2.75520000 -Fe -0.32000000 -0.32000000 -0.64000000 -2.75520000 -2.75520000 0.00000000 -Fe 0.00000000 0.32000000 -0.32000000 0.00000000 -2.75520000 2.75520000 -Fe 0.32000000 0.00000000 -0.32000000 -2.75520000 0.00000000 2.75520000 -Fe 0.32000000 -0.32000000 0.00000000 -2.75520000 2.75520000 0.00000000 + SCALED + Cr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Fe 0.30000000 0.30000000 0.30000000 1.29150000 1.29150000 1.29150000 + Fe 0.30000000 0.00000000 0.00000000 -1.29150000 1.29150000 1.29150000 + Fe 0.00000000 0.30000000 0.00000000 1.29150000 -1.29150000 1.29150000 + Fe 0.00000000 0.00000000 0.30000000 1.29150000 1.29150000 -1.29150000 + Fe -0.30000000 -0.30000000 -0.30000000 -1.29150000 -1.29150000 -1.29150000 + Fe -0.30000000 0.00000000 0.00000000 1.29150000 -1.29150000 -1.29150000 + Fe 0.00000000 -0.30000000 0.00000000 -1.29150000 1.29150000 -1.29150000 + Fe 0.00000000 0.00000000 -0.30000000 -1.29150000 -1.29150000 1.29150000 + Ni 0.00000000 0.34000000 0.34000000 2.92740000 0.00000000 0.00000000 + Ni 0.34000000 0.00000000 0.34000000 0.00000000 2.92740000 0.00000000 + Ni 0.34000000 0.34000000 0.00000000 0.00000000 0.00000000 2.92740000 + Ni 0.00000000 -0.34000000 -0.34000000 -2.92740000 0.00000000 0.00000000 + Ni -0.34000000 0.00000000 -0.34000000 0.00000000 -2.92740000 0.00000000 + Ni -0.34000000 -0.34000000 0.00000000 0.00000000 0.00000000 -2.92740000 + Fe 0.64000000 0.32000000 0.32000000 0.00000000 2.75520000 2.75520000 + Fe 0.32000000 0.64000000 0.32000000 2.75520000 0.00000000 2.75520000 + Fe 0.32000000 0.32000000 0.64000000 2.75520000 2.75520000 0.00000000 + Fe 0.00000000 -0.32000000 0.32000000 0.00000000 2.75520000 -2.75520000 + Fe -0.32000000 0.00000000 0.32000000 2.75520000 0.00000000 -2.75520000 + Fe -0.32000000 0.32000000 0.00000000 2.75520000 -2.75520000 0.00000000 + Fe -0.64000000 -0.32000000 -0.32000000 0.00000000 -2.75520000 -2.75520000 + Fe -0.32000000 -0.64000000 -0.32000000 -2.75520000 0.00000000 -2.75520000 + Fe -0.32000000 -0.32000000 -0.64000000 -2.75520000 -2.75520000 0.00000000 + Fe 0.00000000 0.32000000 -0.32000000 0.00000000 -2.75520000 2.75520000 + Fe 0.32000000 0.00000000 -0.32000000 -2.75520000 0.00000000 2.75520000 + Fe 0.32000000 -0.32000000 0.00000000 -2.75520000 2.75520000 0.00000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY m<3>m - &END - &END + CHECK_SYMMETRY m<3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_32_hferrite54 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_32_spinel.inp b/tests/QS/regtest-sym-4/c_32_spinel.inp index 6250e67541..b75b955cfb 100644 --- a/tests/QS/regtest-sym-4/c_32_spinel.inp +++ b/tests/QS/regtest-sym-4/c_32_spinel.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_32_spinel + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,39 +17,35 @@ &END DFT &SUBSYS &CELL -#Al Mg_2 O_4 & Fd(-3m) (#227) & cF56 & H1_1 & Spinel & Pearson's Handbook v. I, p. 906 - A .00000000 4.03750000 4.03750000 - B 4.03750000 .00000000 4.03750000 - C 4.03750000 4.03750000 .00000000 + #Al Mg_2 O_4 & Fd(-3m) (#227) & cF56 & H1_1 & Spinel & Pearson's Handbook v. I, p. 906 + A .00000000 4.03750000 4.03750000 + B 4.03750000 .00000000 4.03750000 + C 4.03750000 4.03750000 .00000000 &END CELL &COORD - SCALED -Mg .12500000 .12500000 .12500000 1.00937500 1.00937500 1.00937500 -Mg -.12500000 -.12500000 -.12500000 -1.00937500 -1.00937500 -1.00937500 -Al .50000000 .50000000 .50000000 4.03750000 4.03750000 4.03750000 -Al .00000000 .50000000 .50000000 4.03750000 2.01875000 2.01875000 -Al .50000000 .00000000 .50000000 2.01875000 4.03750000 2.01875000 -Al .50000000 .50000000 .00000000 2.01875000 2.01875000 4.03750000 -O .23600000 .23600000 .23600000 1.90570000 1.90570000 1.90570000 -O -.20800000 .23600000 .23600000 1.90570000 .11305000 .11305000 -O .23600000 -.20800000 .23600000 .11305000 1.90570000 .11305000 -O .23600000 .23600000 -.20800000 .11305000 .11305000 1.90570000 -O -.23600000 -.23600000 -.23600000 -1.90570000 -1.90570000 -1.90570000 -O .20800000 -.23600000 -.23600000 -1.90570000 -.11305000 -.11305000 -O -.23600000 .20800000 -.23600000 -.11305000 -1.90570000 -.11305000 -O -.23600000 -.23600000 .20800000 -.11305000 -.11305000 -1.90570000 + SCALED + Mg .12500000 .12500000 .12500000 1.00937500 1.00937500 1.00937500 + Mg -.12500000 -.12500000 -.12500000 -1.00937500 -1.00937500 -1.00937500 + Al .50000000 .50000000 .50000000 4.03750000 4.03750000 4.03750000 + Al .00000000 .50000000 .50000000 4.03750000 2.01875000 2.01875000 + Al .50000000 .00000000 .50000000 2.01875000 4.03750000 2.01875000 + Al .50000000 .50000000 .00000000 2.01875000 2.01875000 4.03750000 + O .23600000 .23600000 .23600000 1.90570000 1.90570000 1.90570000 + O -.20800000 .23600000 .23600000 1.90570000 .11305000 .11305000 + O .23600000 -.20800000 .23600000 .11305000 1.90570000 .11305000 + O .23600000 .23600000 -.20800000 .11305000 .11305000 1.90570000 + O -.23600000 -.23600000 -.23600000 -1.90570000 -1.90570000 -1.90570000 + O .20800000 -.23600000 -.23600000 -1.90570000 -.11305000 -.11305000 + O -.23600000 .20800000 -.23600000 -.11305000 -1.90570000 -.11305000 + O -.23600000 -.23600000 .20800000 -.11305000 -.11305000 -1.90570000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY m<3>m - &END - &END + CHECK_SYMMETRY m<3>m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_32_spinel - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_3_Te.inp b/tests/QS/regtest-sym-4/c_3_Te.inp index c2a4a0d728..0adc33fada 100644 --- a/tests/QS/regtest-sym-4/c_3_Te.inp +++ b/tests/QS/regtest-sym-4/c_3_Te.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_3_Te + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,26 +17,22 @@ &END DFT &SUBSYS &CELL -#High-pressure Te & mP4 & P2_1-C_2^2 #4 - A 3.10400000 0.00000000 0.00000000 - B 0.00000000 7.51300000 0.00000000 - C -0.22505656 0.00000000 4.75467660 + #High-pressure Te & mP4 & P2_1-C_2^2 #4 + A 3.10400000 0.00000000 0.00000000 + B 0.00000000 7.51300000 0.00000000 + C -0.22505656 0.00000000 4.75467660 &END CELL &COORD - SCALED -Te 0.25000000 0.23000000 0.48000000 0.66797285 1.72799000 2.28224477 -Te -0.25000000 0.73000000 -0.48000000 -0.66797285 5.48449000 -2.28224477 -Te 0.48000000 0.00000000 0.02000000 1.48541887 0.00000000 0.09509353 -Te -0.48000000 0.50000000 -0.02000000 -1.48541887 3.75650000 -0.09509353 + SCALED + Te 0.25000000 0.23000000 0.48000000 0.66797285 1.72799000 2.28224477 + Te -0.25000000 0.73000000 -0.48000000 -0.66797285 5.48449000 -2.28224477 + Te 0.48000000 0.00000000 0.02000000 1.48541887 0.00000000 0.09509353 + Te -0.48000000 0.50000000 -0.02000000 -1.48541887 3.75650000 -0.09509353 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 2 - &END - &END + CHECK_SYMMETRY 2 + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_3_Te - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_4_PbZrO3.inp b/tests/QS/regtest-sym-4/c_4_PbZrO3.inp index 6d6fc50f8e..72bb27a1f0 100644 --- a/tests/QS/regtest-sym-4/c_4_PbZrO3.inp +++ b/tests/QS/regtest-sym-4/c_4_PbZrO3.inp @@ -1,41 +1,42 @@ +&GLOBAL + PROJECT c_4_PbZrO3 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 &END SCF &END DFT &SUBSYS -#Pb Zr_{.52} Ti_{.48} O_3 & Cm-C_s^3 #8 & mC10 & Noheda et al., PRB 61, 8687 (20 + #Pb Zr_{.52} Ti_{.48} O_3 & Cm-C_s^3 #8 & mC10 & Noheda et al., PRB 61, 8687 (20 &CELL -A 2.86102000 -2.85478500 0.00000000 -B 2.86102000 2.85478500 0.00000000 -C -0.03595300 0.00000000 4.13635380 + A 2.86102000 -2.85478500 0.00000000 + B 2.86102000 2.85478500 0.00000000 + C -0.03595300 0.00000000 4.13635380 &END CELL &COORD - SCALED -Pb 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.52300000 0.52300000 0.44920000 2.97647683 0.00000000 1.85805013 -O 0.55150000 0.55150000 -0.09940000 3.15927879 0.00000000 -0.41115357 -O 0.04460000 0.53140000 0.37290000 1.63454065 1.38970934 1.54244633 -O 0.53140000 0.04460000 0.37290000 1.63454065 -1.38970934 1.54244633 + SCALED + Pb 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Zr 0.52300000 0.52300000 0.44920000 2.97647683 0.00000000 1.85805013 + O 0.55150000 0.55150000 -0.09940000 3.15927879 0.00000000 -0.41115357 + O 0.04460000 0.53140000 0.37290000 1.63454065 1.38970934 1.54244633 + O 0.53140000 0.04460000 0.37290000 1.63454065 -1.38970934 1.54244633 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY m - &END - &END + CHECK_SYMMETRY m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_4_PbZrO3 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_5_AgAuTe4.inp b/tests/QS/regtest-sym-4/c_5_AgAuTe4.inp index 4e1ee316da..58a1cc0525 100644 --- a/tests/QS/regtest-sym-4/c_5_AgAuTe4.inp +++ b/tests/QS/regtest-sym-4/c_5_AgAuTe4.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_5_AgAuTe4 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,37 +17,33 @@ &END DFT &SUBSYS &CELL -#Ag Au Te_4 & P2/c-C_{2h}^4 #13 & mP12 & E1_b & Pearson's Handbook v. I, p. 501 - A 8.96000000 0.00000000 0.00000000 - B 0.00000000 4.49000000 0.00000000 - C -12.03859891 0.00000000 8.29557329 + #Ag Au Te_4 & P2/c-C_{2h}^4 #13 & mP12 & E1_b & Pearson's Handbook v. I, p. 501 + A 8.96000000 0.00000000 0.00000000 + B 0.00000000 4.49000000 0.00000000 + C -12.03859891 0.00000000 8.29557329 &END CELL &COORD - SCALED -Ag 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 0.00000000 0.00000000 0.50000000 -6.01929945 0.00000000 4.14778665 -Au 0.00000000 0.43300000 0.25000000 -3.00964973 1.94417000 2.07389332 -Au 0.00000000 -0.43300000 -0.25000000 3.00964973 -1.94417000 -2.07389332 -Te 0.29800000 0.03100000 -0.00100000 2.68211860 0.13919000 -0.00829557 -Te -0.29800000 0.03100000 0.50100000 -8.70141805 0.13919000 4.15608222 -Te -0.29800000 -0.03100000 0.00100000 -2.68211860 -0.13919000 0.00829557 -Te 0.29800000 -0.03100000 0.49900000 -3.33718086 -0.13919000 4.13949107 -Te 0.27700000 0.42500000 0.23500000 -0.34715074 1.90825000 1.94945972 -Te -0.27700000 0.42500000 0.26500000 -5.67214871 1.90825000 2.19832692 -Te -0.27700000 -0.42500000 -0.23500000 0.34715074 -1.90825000 -1.94945972 -Te 0.27700000 -0.42500000 0.73500000 -6.36645020 -1.90825000 6.09724637 + SCALED + Ag 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Ag 0.00000000 0.00000000 0.50000000 -6.01929945 0.00000000 4.14778665 + Au 0.00000000 0.43300000 0.25000000 -3.00964973 1.94417000 2.07389332 + Au 0.00000000 -0.43300000 -0.25000000 3.00964973 -1.94417000 -2.07389332 + Te 0.29800000 0.03100000 -0.00100000 2.68211860 0.13919000 -0.00829557 + Te -0.29800000 0.03100000 0.50100000 -8.70141805 0.13919000 4.15608222 + Te -0.29800000 -0.03100000 0.00100000 -2.68211860 -0.13919000 0.00829557 + Te 0.29800000 -0.03100000 0.49900000 -3.33718086 -0.13919000 4.13949107 + Te 0.27700000 0.42500000 0.23500000 -0.34715074 1.90825000 1.94945972 + Te -0.27700000 0.42500000 0.26500000 -5.67214871 1.90825000 2.19832692 + Te -0.27700000 -0.42500000 -0.23500000 0.34715074 -1.90825000 -1.94945972 + Te 0.27700000 -0.42500000 0.73500000 -6.36645020 -1.90825000 6.09724637 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 2/m - &END - &END + CHECK_SYMMETRY 2/m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_5_AgAuTe4 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_5_AlCl3.inp b/tests/QS/regtest-sym-4/c_5_AlCl3.inp index 0c81fe0f8e..b06a9fa7b4 100644 --- a/tests/QS/regtest-sym-4/c_5_AlCl3.inp +++ b/tests/QS/regtest-sym-4/c_5_AlCl3.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_5_AlCl3 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,33 +17,29 @@ &END DFT &SUBSYS &CELL -#Al Cl_3 & C2/m-C_{2h}^3 #12 & mC8 & D0_{15} & Wyckoff, Vol. II, pp. 55-57 - A 2.96000000 -5.11000000 0.00000000 - B 2.96000000 5.11000000 0.00000000 - C -1.90354468 0.00000000 5.85850814 + #Al Cl_3 & C2/m-C_{2h}^3 #12 & mC8 & D0_{15} & Wyckoff, Vol. II, pp. 55-57 + A 2.96000000 -5.11000000 0.00000000 + B 2.96000000 5.11000000 0.00000000 + C -1.90354468 0.00000000 5.85850814 &END CELL &COORD - SCALED -Al -0.16700000 0.16700000 0.00000000 0.00000000 1.70674000 0.00000000 -Al 0.16700000 -0.16700000 0.00000000 0.00000000 -1.70674000 0.00000000 -Cl 0.22600000 0.22600000 0.21900000 0.92104371 0.00000000 1.28301328 -Cl -0.22600000 -0.22600000 -0.21900000 -0.92104371 0.00000000 -1.28301328 -Cl 0.07500000 0.42500000 -0.21900000 1.89687629 1.78850000 -1.28301328 -Cl 0.42500000 0.07500000 -0.21900000 1.89687629 -1.78850000 -1.28301328 -Cl -0.07500000 -0.42500000 0.21900000 -1.89687629 -1.78850000 1.28301328 -Cl -0.42500000 -0.07500000 0.21900000 -1.89687629 1.78850000 1.28301328 + SCALED + Al -0.16700000 0.16700000 0.00000000 0.00000000 1.70674000 0.00000000 + Al 0.16700000 -0.16700000 0.00000000 0.00000000 -1.70674000 0.00000000 + Cl 0.22600000 0.22600000 0.21900000 0.92104371 0.00000000 1.28301328 + Cl -0.22600000 -0.22600000 -0.21900000 -0.92104371 0.00000000 -1.28301328 + Cl 0.07500000 0.42500000 -0.21900000 1.89687629 1.78850000 -1.28301328 + Cl 0.42500000 0.07500000 -0.21900000 1.89687629 -1.78850000 -1.28301328 + Cl -0.07500000 -0.42500000 0.21900000 -1.89687629 -1.78850000 1.28301328 + Cl -0.42500000 -0.07500000 0.21900000 -1.89687629 1.78850000 1.28301328 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 2/m - &END - &END + CHECK_SYMMETRY 2/m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_5_AlCl3 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_5_AsCu3S4.inp b/tests/QS/regtest-sym-4/c_5_AsCu3S4.inp index 0843da243d..5cf7ae4c8f 100644 --- a/tests/QS/regtest-sym-4/c_5_AsCu3S4.inp +++ b/tests/QS/regtest-sym-4/c_5_AsCu3S4.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_5_AsCu3S4 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,41 +17,37 @@ &END DFT &SUBSYS &CELL -#AsCu_3S_4 & Enargite & Pm2_1-C_{2v}^7 & H2_5 & oP16 & Pearson's Handbook - A 7.43000000 0.00000000 0.00000000 - B 0.00000000 6.46000000 0.00000000 - C 0.00000000 0.00000000 6.18000000 + #AsCu_3S_4 & Enargite & Pm2_1-C_{2v}^7 & H2_5 & oP16 & Pearson's Handbook + A 7.43000000 0.00000000 0.00000000 + B 0.00000000 6.46000000 0.00000000 + C 0.00000000 0.00000000 6.18000000 &END CELL &COORD - SCALED -As 0.00000000 0.82000000 0.00000000 0.00000000 5.29720000 0.00000000 -As 0.50000000 -0.82000000 0.50000000 3.71500000 -5.29720000 3.09000000 -Cu 0.00000000 0.16500000 -0.50000000 0.00000000 1.06590000 -3.09000000 -Cu 0.50000000 -0.16500000 0.00000000 3.71500000 -1.06590000 0.00000000 -S 0.00000000 0.83000000 -0.36000000 0.00000000 5.36180000 -2.22480000 -S 0.50000000 -0.83000000 0.14000000 3.71500000 -5.36180000 0.86520000 -S 0.00000000 0.14000000 0.12500000 0.00000000 0.90440000 0.77250000 -S 0.50000000 -0.14000000 0.62500000 3.71500000 -0.90440000 3.86250000 -Cu 0.24500000 0.33300000 0.03000000 1.82035000 2.15118000 0.18540000 -Cu -0.24500000 0.33300000 0.03000000 -1.82035000 2.15118000 0.18540000 -Cu 0.25500000 -0.33300000 0.53000000 1.89465000 -2.15118000 3.27540000 -Cu 0.74500000 -0.33300000 0.53000000 5.53535000 -2.15118000 3.27540000 -S 0.25500000 0.33000000 -0.36700000 1.89465000 2.13180000 -2.26806000 -S -0.25500000 0.33000000 -0.36700000 -1.89465000 2.13180000 -2.26806000 -S 0.24500000 -0.33000000 0.13300000 1.82035000 -2.13180000 0.82194000 -S 0.75500000 -0.33000000 0.13300000 5.60965000 -2.13180000 0.82194000 + SCALED + As 0.00000000 0.82000000 0.00000000 0.00000000 5.29720000 0.00000000 + As 0.50000000 -0.82000000 0.50000000 3.71500000 -5.29720000 3.09000000 + Cu 0.00000000 0.16500000 -0.50000000 0.00000000 1.06590000 -3.09000000 + Cu 0.50000000 -0.16500000 0.00000000 3.71500000 -1.06590000 0.00000000 + S 0.00000000 0.83000000 -0.36000000 0.00000000 5.36180000 -2.22480000 + S 0.50000000 -0.83000000 0.14000000 3.71500000 -5.36180000 0.86520000 + S 0.00000000 0.14000000 0.12500000 0.00000000 0.90440000 0.77250000 + S 0.50000000 -0.14000000 0.62500000 3.71500000 -0.90440000 3.86250000 + Cu 0.24500000 0.33300000 0.03000000 1.82035000 2.15118000 0.18540000 + Cu -0.24500000 0.33300000 0.03000000 -1.82035000 2.15118000 0.18540000 + Cu 0.25500000 -0.33300000 0.53000000 1.89465000 -2.15118000 3.27540000 + Cu 0.74500000 -0.33300000 0.53000000 5.53535000 -2.15118000 3.27540000 + S 0.25500000 0.33000000 -0.36700000 1.89465000 2.13180000 -2.26806000 + S -0.25500000 0.33000000 -0.36700000 -1.89465000 2.13180000 -2.26806000 + S 0.24500000 -0.33000000 0.13300000 1.82035000 -2.13180000 0.82194000 + S 0.75500000 -0.33000000 0.13300000 5.60965000 -2.13180000 0.82194000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 2/m - &END - &END + CHECK_SYMMETRY 2/m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_5_AsCu3S4 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_5_AsGa.inp b/tests/QS/regtest-sym-4/c_5_AsGa.inp index 0eb248514b..f79bc8704d 100644 --- a/tests/QS/regtest-sym-4/c_5_AsGa.inp +++ b/tests/QS/regtest-sym-4/c_5_AsGa.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_5_AsGa + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,24 +17,20 @@ &END DFT &SUBSYS &CELL -#AsGa (> 24 GPa) & Imm2-C_{2v}^20 #44 & oI4 & Pearson's Handbook Vol. I 1135 - A 4.92000000 0.00000000 0.00000000 - B 0.00000000 4.79000000 0.00000000 - C 2.46000000 2.39500000 1.31750000 + #AsGa (> 24 GPa) & Imm2-C_{2v}^20 #44 & oI4 & Pearson's Handbook Vol. I 1135 + A 4.92000000 0.00000000 0.00000000 + B 0.00000000 4.79000000 0.00000000 + C 2.46000000 2.39500000 1.31750000 &END CELL &COORD - SCALED -As 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -0.42500000 0.07500000 -0.15000000 -2.46000000 0.00000000 -0.19762500 + SCALED + As 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Ga -0.42500000 0.07500000 -0.15000000 -2.46000000 0.00000000 -0.19762500 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 2/m - &END - &END + CHECK_SYMMETRY 2/m + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_5_AsGa - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_5_AsK3S4.inp b/tests/QS/regtest-sym-4/c_5_AsK3S4.inp index 072d401442..38c025295c 100644 --- a/tests/QS/regtest-sym-4/c_5_AsK3S4.inp +++ b/tests/QS/regtest-sym-4/c_5_AsK3S4.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_5_AsK3S4 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,57 +17,53 @@ &END DFT &SUBSYS &CELL -#As K_3 S_4 & oP32 & Pna2_1-C_{2v}^9 #33 & Pearson's Handbook I, 1164 - A 9.11000000 0.00000000 0.00000000 - B 0.00000000 9.28000000 0.00000000 - C 0.00000000 0.00000000 10.58000000 + #As K_3 S_4 & oP32 & Pna2_1-C_{2v}^9 #33 & Pearson's Handbook I, 1164 + A 9.11000000 0.00000000 0.00000000 + B 0.00000000 9.28000000 0.00000000 + C 0.00000000 0.00000000 10.58000000 &END CELL &COORD - SCALED -As 0.21870000 0.51930000 0.20310000 1.99235700 4.81910400 2.14879800 -As -0.21870000 -0.51930000 0.70310000 -1.99235700 -4.81910400 7.43879800 -As 0.71870000 -0.01930000 0.20310000 6.54735700 -0.17910400 2.14879800 -As 0.28130000 1.01930000 0.70310000 2.56264300 9.45910400 7.43879800 -K 0.44180000 0.79480000 0.00150000 4.02479800 7.37574400 0.01587000 -K -0.44180000 -0.79480000 0.50150000 -4.02479800 -7.37574400 5.30587000 -K 0.94180000 -0.29480000 0.00150000 8.57979800 -2.73574400 0.01587000 -K 0.05820000 1.29480000 0.50150000 0.53020200 12.01574400 5.30587000 -K 0.44880000 0.80330000 0.41460000 4.08856800 7.45462400 4.38646800 -K -0.44880000 -0.80330000 0.91460000 -4.08856800 -7.45462400 9.67646800 -K 0.94880000 -0.30330000 0.41460000 8.64356800 -2.81462400 4.38646800 -K 0.05120000 1.30330000 0.91460000 0.46643200 12.09462400 9.67646800 -K 0.14220000 0.08240000 0.22460000 1.29544200 0.76467200 2.37626800 -K -0.14220000 -0.08240000 0.72460000 -1.29544200 -0.76467200 7.66626800 -K 0.64220000 0.41760000 0.22460000 5.85044200 3.87532800 2.37626800 -K 0.35780000 0.58240000 0.72460000 3.25955800 5.40467200 7.66626800 -S 0.19100000 0.74940000 0.22280000 1.74001000 6.95443200 2.35722400 -S -0.19100000 -0.74940000 0.72280000 -1.74001000 -6.95443200 7.64722400 -S 0.69100000 -0.24940000 0.22280000 6.29501000 -2.31443200 2.35722400 -S 0.30900000 1.24940000 0.72280000 2.81499000 11.59443200 7.64722400 -S 0.34240000 0.46390000 0.04150000 3.11926400 4.30499200 0.43907000 -S -0.34240000 -0.46390000 0.54150000 -3.11926400 -4.30499200 5.72907000 -S 0.84240000 0.03610000 0.04150000 7.67426400 0.33500800 0.43907000 -S 0.15760000 0.96390000 0.54150000 1.43573600 8.94499200 5.72907000 -S 0.00690000 0.41240000 0.22120000 0.06285900 3.82707200 2.34029600 -S -0.00690000 -0.41240000 0.72120000 -0.06285900 -3.82707200 7.63029600 -S 0.50690000 0.08760000 0.22120000 4.61785900 0.81292800 2.34029600 -S 0.49310000 0.91240000 0.72120000 4.49214100 8.46707200 7.63029600 -S 0.33550000 0.45400000 0.37610000 3.05640500 4.21312000 3.97913800 -S -0.33550000 -0.45400000 0.87610000 -3.05640500 -4.21312000 9.26913800 -S 0.83550000 0.04600000 0.37610000 7.61140500 0.42688000 3.97913800 -S 0.16450000 0.95400000 0.87610000 1.49859500 8.85312000 9.26913800 + SCALED + As 0.21870000 0.51930000 0.20310000 1.99235700 4.81910400 2.14879800 + As -0.21870000 -0.51930000 0.70310000 -1.99235700 -4.81910400 7.43879800 + As 0.71870000 -0.01930000 0.20310000 6.54735700 -0.17910400 2.14879800 + As 0.28130000 1.01930000 0.70310000 2.56264300 9.45910400 7.43879800 + K 0.44180000 0.79480000 0.00150000 4.02479800 7.37574400 0.01587000 + K -0.44180000 -0.79480000 0.50150000 -4.02479800 -7.37574400 5.30587000 + K 0.94180000 -0.29480000 0.00150000 8.57979800 -2.73574400 0.01587000 + K 0.05820000 1.29480000 0.50150000 0.53020200 12.01574400 5.30587000 + K 0.44880000 0.80330000 0.41460000 4.08856800 7.45462400 4.38646800 + K -0.44880000 -0.80330000 0.91460000 -4.08856800 -7.45462400 9.67646800 + K 0.94880000 -0.30330000 0.41460000 8.64356800 -2.81462400 4.38646800 + K 0.05120000 1.30330000 0.91460000 0.46643200 12.09462400 9.67646800 + K 0.14220000 0.08240000 0.22460000 1.29544200 0.76467200 2.37626800 + K -0.14220000 -0.08240000 0.72460000 -1.29544200 -0.76467200 7.66626800 + K 0.64220000 0.41760000 0.22460000 5.85044200 3.87532800 2.37626800 + K 0.35780000 0.58240000 0.72460000 3.25955800 5.40467200 7.66626800 + S 0.19100000 0.74940000 0.22280000 1.74001000 6.95443200 2.35722400 + S -0.19100000 -0.74940000 0.72280000 -1.74001000 -6.95443200 7.64722400 + S 0.69100000 -0.24940000 0.22280000 6.29501000 -2.31443200 2.35722400 + S 0.30900000 1.24940000 0.72280000 2.81499000 11.59443200 7.64722400 + S 0.34240000 0.46390000 0.04150000 3.11926400 4.30499200 0.43907000 + S -0.34240000 -0.46390000 0.54150000 -3.11926400 -4.30499200 5.72907000 + S 0.84240000 0.03610000 0.04150000 7.67426400 0.33500800 0.43907000 + S 0.15760000 0.96390000 0.54150000 1.43573600 8.94499200 5.72907000 + S 0.00690000 0.41240000 0.22120000 0.06285900 3.82707200 2.34029600 + S -0.00690000 -0.41240000 0.72120000 -0.06285900 -3.82707200 7.63029600 + S 0.50690000 0.08760000 0.22120000 4.61785900 0.81292800 2.34029600 + S 0.49310000 0.91240000 0.72120000 4.49214100 8.46707200 7.63029600 + S 0.33550000 0.45400000 0.37610000 3.05640500 4.21312000 3.97913800 + S -0.33550000 -0.45400000 0.87610000 -3.05640500 -4.21312000 9.26913800 + S 0.83550000 0.04600000 0.37610000 7.61140500 0.42688000 3.97913800 + S 0.16450000 0.95400000 0.87610000 1.49859500 8.85312000 9.26913800 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 2/m - &END - &END + CHECK_SYMMETRY 2/m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_5_AsK3S4 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_5_Au5Mn2.inp b/tests/QS/regtest-sym-4/c_5_Au5Mn2.inp index be20437b0e..ef0df826f5 100644 --- a/tests/QS/regtest-sym-4/c_5_Au5Mn2.inp +++ b/tests/QS/regtest-sym-4/c_5_Au5Mn2.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT c_5_Au5Mn2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -5,7 +10,7 @@ &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -13,32 +18,28 @@ &END DFT &SUBSYS &CELL -#Au_5 Mn_2 & C2/m-C_{2h}^3 #12 (ai^3) & mC14 & Pearson Handbook I, Alloys 346-7 - A 4.59400000 -1.97700000 0.00000000 - B 4.59400000 1.97700000 0.00000000 - C -0.85240550 0.00000000 6.42268210 + #Au_5 Mn_2 & C2/m-C_{2h}^3 #12 (ai^3) & mC14 & Pearson Handbook I, Alloys 346-7 + A 4.59400000 -1.97700000 0.00000000 + B 4.59400000 1.97700000 0.00000000 + C -0.85240550 0.00000000 6.42268210 &END CELL &COORD - SCALED -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au 0.14300000 0.14300000 0.42900000 0.94820204 0.00000000 2.75533062 -Au -0.14300000 -0.14300000 -0.42900000 -0.94820204 0.00000000 -2.75533062 -Au 0.71400000 0.71400000 0.14300000 6.43833801 0.00000000 0.91844354 -Au -0.71400000 -0.71400000 -0.14300000 -6.43833801 0.00000000 -0.91844354 -Mn 0.42900000 0.42900000 0.28600000 3.69786403 0.00000000 1.83688708 -Mn -0.42900000 -0.42900000 -0.28600000 -3.69786403 0.00000000 -1.83688708 + SCALED + Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Au 0.14300000 0.14300000 0.42900000 0.94820204 0.00000000 2.75533062 + Au -0.14300000 -0.14300000 -0.42900000 -0.94820204 0.00000000 -2.75533062 + Au 0.71400000 0.71400000 0.14300000 6.43833801 0.00000000 0.91844354 + Au -0.71400000 -0.71400000 -0.14300000 -6.43833801 0.00000000 -0.91844354 + Mn 0.42900000 0.42900000 0.28600000 3.69786403 0.00000000 1.83688708 + Mn -0.42900000 -0.42900000 -0.28600000 -3.69786403 0.00000000 -1.83688708 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 2/m - &END - &END + CHECK_SYMMETRY 2/m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_5_Au5Mn2 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_5_AuTe2.inp b/tests/QS/regtest-sym-4/c_5_AuTe2.inp index 852d3c7d6c..5a8b242089 100644 --- a/tests/QS/regtest-sym-4/c_5_AuTe2.inp +++ b/tests/QS/regtest-sym-4/c_5_AuTe2.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_5_AuTe2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,49 +17,45 @@ &END DFT &SUBSYS &CELL -#AuTe_2 & Pma2-C_{2v}^4 #28 & oP24 & C46 & Krennerite & (Au_0.8,Ag_0.2)Te_2 & Tunnell and Murata, Am. Min. 35, 359 (1950) - A 16.54000000 0.00000000 0.00000000 - B 0.00000000 8.82000000 0.00000000 - C 0.00000000 0.00000000 4.46000000 + #AuTe_2 & Pma2-C_{2v}^4 #28 & oP24 & C46 & Krennerite & (Au_0.8,Ag_0.2)Te_2 & Tunnell and Murata, Am. Min. 35, 359 (1950) + A 16.54000000 0.00000000 0.00000000 + B 0.00000000 8.82000000 0.00000000 + C 0.00000000 0.00000000 4.46000000 &END CELL &COORD - SCALED -Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Au 0.50000000 0.00000000 0.00000000 8.27000000 0.00000000 0.00000000 -Au 0.25000000 0.31900000 0.01400000 4.13500000 2.81358000 0.06244000 -Au -0.25000000 -0.31900000 0.01400000 -4.13500000 -2.81358000 0.06244000 -Au 0.12400000 0.66600000 0.50000000 2.05096000 5.87412000 2.23000000 -Au -0.12400000 -0.66600000 0.50000000 -2.05096000 -5.87412000 2.23000000 -Au 0.62400000 -0.66600000 0.50000000 10.32096000 -5.87412000 2.23000000 -Au 0.37600000 0.66600000 0.50000000 6.21904000 5.87412000 2.23000000 -Te 0.25000000 0.01800000 0.04200000 4.13500000 0.15876000 0.18732000 -Te -0.25000000 -0.01800000 0.04200000 -4.13500000 -0.15876000 0.18732000 -Te 0.25000000 0.61700000 0.04200000 4.13500000 5.44194000 0.18732000 -Te -0.25000000 -0.61700000 0.04200000 -4.13500000 -5.44194000 0.18732000 -Te 0.00300000 0.69900000 0.04200000 0.04962000 6.16518000 0.18732000 -Te -0.00300000 -0.69900000 0.04200000 -0.04962000 -6.16518000 0.18732000 -Te 0.50300000 -0.69900000 0.04200000 8.31962000 -6.16518000 0.18732000 -Te 0.49700000 0.69900000 0.04200000 8.22038000 6.16518000 0.18732000 -Te 0.13200000 0.36400000 0.50000000 2.18328000 3.21048000 2.23000000 -Te -0.13200000 -0.36400000 0.50000000 -2.18328000 -3.21048000 2.23000000 -Te 0.63200000 -0.36400000 0.50000000 10.45328000 -3.21048000 2.23000000 -Te 0.36800000 0.36400000 0.50000000 6.08672000 3.21048000 2.23000000 -Te 0.11900000 0.96400000 0.50000000 1.96826000 8.50248000 2.23000000 -Te -0.11900000 -0.96400000 0.50000000 -1.96826000 -8.50248000 2.23000000 -Te 0.61900000 -0.96400000 0.50000000 10.23826000 -8.50248000 2.23000000 -Te 0.38100000 0.96400000 0.50000000 6.30174000 8.50248000 2.23000000 + SCALED + Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Au 0.50000000 0.00000000 0.00000000 8.27000000 0.00000000 0.00000000 + Au 0.25000000 0.31900000 0.01400000 4.13500000 2.81358000 0.06244000 + Au -0.25000000 -0.31900000 0.01400000 -4.13500000 -2.81358000 0.06244000 + Au 0.12400000 0.66600000 0.50000000 2.05096000 5.87412000 2.23000000 + Au -0.12400000 -0.66600000 0.50000000 -2.05096000 -5.87412000 2.23000000 + Au 0.62400000 -0.66600000 0.50000000 10.32096000 -5.87412000 2.23000000 + Au 0.37600000 0.66600000 0.50000000 6.21904000 5.87412000 2.23000000 + Te 0.25000000 0.01800000 0.04200000 4.13500000 0.15876000 0.18732000 + Te -0.25000000 -0.01800000 0.04200000 -4.13500000 -0.15876000 0.18732000 + Te 0.25000000 0.61700000 0.04200000 4.13500000 5.44194000 0.18732000 + Te -0.25000000 -0.61700000 0.04200000 -4.13500000 -5.44194000 0.18732000 + Te 0.00300000 0.69900000 0.04200000 0.04962000 6.16518000 0.18732000 + Te -0.00300000 -0.69900000 0.04200000 -0.04962000 -6.16518000 0.18732000 + Te 0.50300000 -0.69900000 0.04200000 8.31962000 -6.16518000 0.18732000 + Te 0.49700000 0.69900000 0.04200000 8.22038000 6.16518000 0.18732000 + Te 0.13200000 0.36400000 0.50000000 2.18328000 3.21048000 2.23000000 + Te -0.13200000 -0.36400000 0.50000000 -2.18328000 -3.21048000 2.23000000 + Te 0.63200000 -0.36400000 0.50000000 10.45328000 -3.21048000 2.23000000 + Te 0.36800000 0.36400000 0.50000000 6.08672000 3.21048000 2.23000000 + Te 0.11900000 0.96400000 0.50000000 1.96826000 8.50248000 2.23000000 + Te -0.11900000 -0.96400000 0.50000000 -1.96826000 -8.50248000 2.23000000 + Te 0.61900000 -0.96400000 0.50000000 10.23826000 -8.50248000 2.23000000 + Te 0.38100000 0.96400000 0.50000000 6.30174000 8.50248000 2.23000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 2/m - &END - &END + CHECK_SYMMETRY 2/m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_5_AuTe2 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_5_B2Pd5.inp b/tests/QS/regtest-sym-4/c_5_B2Pd5.inp index f52346448c..ec4b82f4bd 100644 --- a/tests/QS/regtest-sym-4/c_5_B2Pd5.inp +++ b/tests/QS/regtest-sym-4/c_5_B2Pd5.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_5_B2Pd5 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,39 +17,35 @@ &END DFT &SUBSYS &CELL -#B_2 Pd_5 & B2/b & #15 & C_{2h}^6 & mC28 & base-centered monoclinic primitive ce - A 6.39000000 -2.47750000 0.00000000 - B 6.39000000 2.47750000 0.00000000 - C -0.66971270 0.00000000 5.43086260 + #B_2 Pd_5 & B2/b & #15 & C_{2h}^6 & mC28 & base-centered monoclinic primitive ce + A 6.39000000 -2.47750000 0.00000000 + B 6.39000000 2.47750000 0.00000000 + C -0.66971270 0.00000000 5.43086260 &END CELL &COORD - SCALED -Pd -0.57270000 0.57270000 0.25000000 -0.16742818 2.83772850 1.35771565 -Pd 0.57270000 -0.57270000 0.75000000 -0.50228453 -2.83772850 4.07314695 -B -0.20500000 0.41700000 0.07700000 1.30311212 1.54100500 0.41817642 -B -0.41700000 0.20500000 0.42300000 -1.63796847 1.54100500 2.29725488 -B 0.20500000 -0.41700000 -0.07700000 -1.30311212 -1.54100500 -0.41817642 -B 0.41700000 -0.20500000 -0.42300000 1.63796847 -1.54100500 -2.29725488 -Pd 0.00060000 0.19100000 0.42130000 0.94217404 0.47171600 2.28802241 -Pd -0.19100000 -0.00060000 0.07870000 -1.27703039 0.47171600 0.42740889 -Pd -0.00060000 -0.19100000 -0.42130000 -0.94217404 -0.47171600 -2.28802241 -Pd 0.19100000 0.00060000 -0.07870000 1.27703039 -0.47171600 -0.42740889 -Pd -0.35990000 0.78530000 0.31380000 2.50815015 2.83723300 1.70420468 -Pd -0.78530000 0.35990000 0.18620000 -2.84300650 2.83723300 1.01122662 -Pd 0.35990000 -0.78530000 -0.31380000 -2.50815015 -2.83723300 -1.70420468 -Pd 0.78530000 -0.35990000 -0.18620000 2.84300650 -2.83723300 -1.01122662 + SCALED + Pd -0.57270000 0.57270000 0.25000000 -0.16742818 2.83772850 1.35771565 + Pd 0.57270000 -0.57270000 0.75000000 -0.50228453 -2.83772850 4.07314695 + B -0.20500000 0.41700000 0.07700000 1.30311212 1.54100500 0.41817642 + B -0.41700000 0.20500000 0.42300000 -1.63796847 1.54100500 2.29725488 + B 0.20500000 -0.41700000 -0.07700000 -1.30311212 -1.54100500 -0.41817642 + B 0.41700000 -0.20500000 -0.42300000 1.63796847 -1.54100500 -2.29725488 + Pd 0.00060000 0.19100000 0.42130000 0.94217404 0.47171600 2.28802241 + Pd -0.19100000 -0.00060000 0.07870000 -1.27703039 0.47171600 0.42740889 + Pd -0.00060000 -0.19100000 -0.42130000 -0.94217404 -0.47171600 -2.28802241 + Pd 0.19100000 0.00060000 -0.07870000 1.27703039 -0.47171600 -0.42740889 + Pd -0.35990000 0.78530000 0.31380000 2.50815015 2.83723300 1.70420468 + Pd -0.78530000 0.35990000 0.18620000 -2.84300650 2.83723300 1.01122662 + Pd 0.35990000 -0.78530000 -0.31380000 -2.50815015 -2.83723300 -1.70420468 + Pd 0.78530000 -0.35990000 -0.18620000 2.84300650 -2.83723300 -1.01122662 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 2/m - &END - &END + CHECK_SYMMETRY 2/m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_5_B2Pd5 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_5_CdTe.inp b/tests/QS/regtest-sym-4/c_5_CdTe.inp index da6855b108..1e54543d69 100644 --- a/tests/QS/regtest-sym-4/c_5_CdTe.inp +++ b/tests/QS/regtest-sym-4/c_5_CdTe.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_5_CdTe + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,27 +17,23 @@ &END DFT &SUBSYS &CELL -#CdTe & Pmm2-C_{2v}^1 #25 & oP2 & Pearson's Handbook Vol. II 2186 - A 2.81020000 0.00000000 0.00000000 - B 0.00000000 5.25800000 0.00000000 - C 0.00000000 0.00000000 3.02650000 + #CdTe & Pmm2-C_{2v}^1 #25 & oP2 & Pearson's Handbook Vol. II 2186 + A 2.81020000 0.00000000 0.00000000 + B 0.00000000 5.25800000 0.00000000 + C 0.00000000 0.00000000 3.02650000 &END CELL &COORD - SCALED -Te 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cd 0.00000000 0.50000000 0.25000000 0.00000000 2.62900000 0.75662500 + SCALED + Te 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Cd 0.00000000 0.50000000 0.25000000 0.00000000 2.62900000 0.75662500 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 2/m - &END - &END + CHECK_SYMMETRY 2/m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_5_CdTe - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_5_CeNiC2.inp b/tests/QS/regtest-sym-4/c_5_CeNiC2.inp index b809ddd81c..5e18c2fb35 100644 --- a/tests/QS/regtest-sym-4/c_5_CeNiC2.inp +++ b/tests/QS/regtest-sym-4/c_5_CeNiC2.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_5_CeNiC2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,30 +17,26 @@ &END DFT &SUBSYS &CELL -#C_2 Ce Ni & Amm2 & C_{2v}^{14} & #38 & oC8 & Pearson's Handbook - A 3.87500000 0.00000000 0.00000000 - B 0.00000000 2.27600000 -3.08100000 - C 0.00000000 2.27600000 3.08100000 + #C_2 Ce Ni & Amm2 & C_{2v}^{14} & #38 & oC8 & Pearson's Handbook + A 3.87500000 0.00000000 0.00000000 + B 0.00000000 2.27600000 -3.08100000 + C 0.00000000 2.27600000 3.08100000 &END CELL &COORD - SCALED -#replace Ce by Fe -Fe 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 0.50000000 0.38560000 -0.38560000 1.93750000 0.00000000 -2.37606720 -C 0.50000000 -0.13640000 0.44640000 1.93750000 0.70556000 1.79560680 -C 0.50000000 -0.44640000 0.13640000 1.93750000 -0.70556000 1.79560680 + SCALED + #replace Ce by Fe + Fe 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Ni 0.50000000 0.38560000 -0.38560000 1.93750000 0.00000000 -2.37606720 + C 0.50000000 -0.13640000 0.44640000 1.93750000 0.70556000 1.79560680 + C 0.50000000 -0.44640000 0.13640000 1.93750000 -0.70556000 1.79560680 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 2/m - &END - &END + CHECK_SYMMETRY 2/m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_5_CeNiC2 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_5_CuO.inp b/tests/QS/regtest-sym-4/c_5_CuO.inp index 816d09717d..76abcb5696 100644 --- a/tests/QS/regtest-sym-4/c_5_CuO.inp +++ b/tests/QS/regtest-sym-4/c_5_CuO.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_5_CuO + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,26 +17,22 @@ &END DFT &SUBSYS &CELL -#CuO (Cr for Cu) & C2/c (#15) C^6_{2h} & mC8 & B26 - A 2.32650000 -1.70500000 .00000000 - B 2.32650000 1.70500000 .00000000 - C -.84160000 .00000000 5.03819000 + #CuO (Cr for Cu) & C2/c (#15) C^6_{2h} & mC8 & B26 + A 2.32650000 -1.70500000 .00000000 + B 2.32650000 1.70500000 .00000000 + C -.84160000 .00000000 5.03819000 &END CELL &COORD - SCALED -Cr 0.00000000 .50000000 .00000000 1.16325000 .85250000 .00000000 -Cr .50000018 .00000018 .50000099 .74245000 -.85250000 2.51910000 -O -.58399991 .58400009 .25000050 -.21040000 1.99144000 1.25955000 -O .58399991 -.58400009 -.25000050 .21040000 -1.99144000 -1.25955000 + SCALED + Cr 0.00000000 .50000000 .00000000 1.16325000 .85250000 .00000000 + Cr .50000018 .00000018 .50000099 .74245000 -.85250000 2.51910000 + O -.58399991 .58400009 .25000050 -.21040000 1.99144000 1.25955000 + O .58399991 -.58400009 -.25000050 .21040000 -1.99144000 -1.25955000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 2/m - &END - &END + CHECK_SYMMETRY 2/m + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_5_CuO - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_5_FeCaSi2O6.inp b/tests/QS/regtest-sym-4/c_5_FeCaSi2O6.inp index 765302b127..21a383d5a8 100644 --- a/tests/QS/regtest-sym-4/c_5_FeCaSi2O6.inp +++ b/tests/QS/regtest-sym-4/c_5_FeCaSi2O6.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_5_FeCaSi2O6 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,45 +17,41 @@ &END DFT &SUBSYS &CELL -#(Ca_.58 Fe_.42)(Ca_.97 Fe_.03)(Si_.54 Al_.46) O_3 & C2/c & #15 & mC40 & Esseneite - A 4.89500000 -4.41000000 0.00000000 - B 4.89500000 4.41000000 0.00000000 - C -1.56016582 0.00000000 5.51350910 + #(Ca_.58 Fe_.42)(Ca_.97 Fe_.03)(Si_.54 Al_.46) O_3 & C2/c & #15 & mC40 & Esseneite + A 4.89500000 -4.41000000 0.00000000 + B 4.89500000 4.41000000 0.00000000 + C -1.56016582 0.00000000 5.51350910 &END CELL &COORD - SCALED -Fe -0.09420000 0.09420000 0.75000000 -1.17012436 0.83084400 4.13513183 -Fe 0.09420000 -0.09420000 0.25000000 -0.39004145 -0.83084400 1.37837728 -Ca -0.69180000 0.69180000 0.75000000 -1.17012436 6.10167600 4.13513183 -Ca 0.69180000 -0.69180000 0.25000000 -0.39004145 -6.10167600 1.37837728 -Si -0.19400000 0.61740000 0.77640000 0.86123026 3.57827400 4.28068847 -Si -0.61740000 0.19400000 -0.27640000 -1.64131317 3.57827400 -1.52393392 -Si 0.19400000 -0.61740000 -0.77640000 -0.86123026 -3.57827400 -4.28068847 -Si 0.61740000 -0.19400000 0.27640000 1.64131317 -3.57827400 1.52393392 -O -0.02350000 0.80110000 0.86590000 2.45540442 3.63648600 4.77414753 -O -0.80110000 0.02350000 -0.36590000 -3.23548733 3.63648600 -2.01739298 -O 0.02350000 -0.80110000 -0.86590000 -2.45540442 -3.63648600 -4.77414753 -O 0.80110000 -0.02350000 0.36590000 3.23548733 -3.63648600 2.01739298 -O -0.10450000 0.37770000 0.67990000 0.27655726 2.12650200 3.74863484 -O -0.37770000 0.10450000 -0.17990000 -1.05664017 2.12650200 -0.99188029 -O 0.10450000 -0.37770000 -0.67990000 -0.27655726 -2.12650200 -3.74863484 -O 0.37770000 -0.10450000 0.17990000 1.05664017 -2.12650200 0.99188029 -O -0.33340000 0.62700000 0.01240000 1.41782594 4.23536400 0.06836751 -O -0.62700000 0.33340000 0.48760000 -2.19790885 4.23536400 2.68838704 -O 0.33340000 -0.62700000 -0.01240000 -1.41782594 -4.23536400 -0.06836751 -O 0.62700000 -0.33340000 -0.48760000 2.19790885 -4.23536400 -2.68838704 + SCALED + Fe -0.09420000 0.09420000 0.75000000 -1.17012436 0.83084400 4.13513183 + Fe 0.09420000 -0.09420000 0.25000000 -0.39004145 -0.83084400 1.37837728 + Ca -0.69180000 0.69180000 0.75000000 -1.17012436 6.10167600 4.13513183 + Ca 0.69180000 -0.69180000 0.25000000 -0.39004145 -6.10167600 1.37837728 + Si -0.19400000 0.61740000 0.77640000 0.86123026 3.57827400 4.28068847 + Si -0.61740000 0.19400000 -0.27640000 -1.64131317 3.57827400 -1.52393392 + Si 0.19400000 -0.61740000 -0.77640000 -0.86123026 -3.57827400 -4.28068847 + Si 0.61740000 -0.19400000 0.27640000 1.64131317 -3.57827400 1.52393392 + O -0.02350000 0.80110000 0.86590000 2.45540442 3.63648600 4.77414753 + O -0.80110000 0.02350000 -0.36590000 -3.23548733 3.63648600 -2.01739298 + O 0.02350000 -0.80110000 -0.86590000 -2.45540442 -3.63648600 -4.77414753 + O 0.80110000 -0.02350000 0.36590000 3.23548733 -3.63648600 2.01739298 + O -0.10450000 0.37770000 0.67990000 0.27655726 2.12650200 3.74863484 + O -0.37770000 0.10450000 -0.17990000 -1.05664017 2.12650200 -0.99188029 + O 0.10450000 -0.37770000 -0.67990000 -0.27655726 -2.12650200 -3.74863484 + O 0.37770000 -0.10450000 0.17990000 1.05664017 -2.12650200 0.99188029 + O -0.33340000 0.62700000 0.01240000 1.41782594 4.23536400 0.06836751 + O -0.62700000 0.33340000 0.48760000 -2.19790885 4.23536400 2.68838704 + O 0.33340000 -0.62700000 -0.01240000 -1.41782594 -4.23536400 -0.06836751 + O 0.62700000 -0.33340000 -0.48760000 2.19790885 -4.23536400 -2.68838704 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 2/m - &END - &END + CHECK_SYMMETRY 2/m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_5_FeCaSi2O6 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_5_GeS2.inp b/tests/QS/regtest-sym-4/c_5_GeS2.inp index e6e248e382..fd9968cff3 100644 --- a/tests/QS/regtest-sym-4/c_5_GeS2.inp +++ b/tests/QS/regtest-sym-4/c_5_GeS2.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_5_GeS2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,40 +17,36 @@ &END DFT &SUBSYS &CELL -#GeS_2 & cF72 & Fdd2-C_{2v}^{17} (#43) & Wyckoff, Vol. I, pp. 324-6 - A 0.00000000 11.17000000 3.43000000 - B 5.83000000 0.00000000 3.43000000 - C 5.83000000 11.17000000 0.00000000 + #GeS_2 & cF72 & Fdd2-C_{2v}^{17} (#43) & Wyckoff, Vol. I, pp. 324-6 + A 0.00000000 11.17000000 3.43000000 + B 5.83000000 0.00000000 3.43000000 + C 5.83000000 11.17000000 0.00000000 &END CELL &COORD - SCALED -Ge 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 0.25000000 0.25000000 0.25000000 2.91500000 5.58500000 1.71500000 -Ge 0.01300000 -0.01300000 0.26300000 1.45750000 3.08292000 0.00000000 -Ge -0.01300000 0.01300000 -0.26300000 -1.45750000 -3.08292000 0.00000000 -Ge -0.01300000 0.51300000 0.23700000 4.37250000 2.50208000 1.71500000 -Ge 0.51300000 -0.01300000 0.26300000 1.45750000 8.66792000 1.71500000 -S 0.24200000 0.12400000 -0.08000000 0.25652000 1.80954000 1.25538000 -S 0.12400000 0.24200000 -0.28600000 -0.25652000 -1.80954000 1.25538000 -S 0.33000000 0.53600000 0.00800000 3.17152000 3.77546000 2.97038000 -S 0.53600000 0.33000000 0.12600000 2.65848000 7.39454000 2.97038000 -S -0.35000000 -0.01600000 0.32200000 1.78398000 -0.31276000 -1.25538000 -S -0.01600000 -0.35000000 0.04400000 -1.78398000 0.31276000 -1.25538000 -S -0.07200000 0.20600000 0.60000000 4.69898000 5.89776000 0.45962000 -S 0.20600000 -0.07200000 0.26600000 1.13102000 5.27224000 0.45962000 -S -0.21500000 -0.34100000 0.46500000 0.72292000 2.79250000 -1.90708000 -S -0.34100000 -0.21500000 0.09100000 -0.72292000 -2.79250000 -1.90708000 -S -0.21500000 0.15900000 0.46500000 3.63792000 2.79250000 -0.19208000 -S 0.15900000 -0.21500000 0.59100000 2.19208000 8.37750000 -0.19208000 + SCALED + Ge 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Ge 0.25000000 0.25000000 0.25000000 2.91500000 5.58500000 1.71500000 + Ge 0.01300000 -0.01300000 0.26300000 1.45750000 3.08292000 0.00000000 + Ge -0.01300000 0.01300000 -0.26300000 -1.45750000 -3.08292000 0.00000000 + Ge -0.01300000 0.51300000 0.23700000 4.37250000 2.50208000 1.71500000 + Ge 0.51300000 -0.01300000 0.26300000 1.45750000 8.66792000 1.71500000 + S 0.24200000 0.12400000 -0.08000000 0.25652000 1.80954000 1.25538000 + S 0.12400000 0.24200000 -0.28600000 -0.25652000 -1.80954000 1.25538000 + S 0.33000000 0.53600000 0.00800000 3.17152000 3.77546000 2.97038000 + S 0.53600000 0.33000000 0.12600000 2.65848000 7.39454000 2.97038000 + S -0.35000000 -0.01600000 0.32200000 1.78398000 -0.31276000 -1.25538000 + S -0.01600000 -0.35000000 0.04400000 -1.78398000 0.31276000 -1.25538000 + S -0.07200000 0.20600000 0.60000000 4.69898000 5.89776000 0.45962000 + S 0.20600000 -0.07200000 0.26600000 1.13102000 5.27224000 0.45962000 + S -0.21500000 -0.34100000 0.46500000 0.72292000 2.79250000 -1.90708000 + S -0.34100000 -0.21500000 0.09100000 -0.72292000 -2.79250000 -1.90708000 + S -0.21500000 0.15900000 0.46500000 3.63792000 2.79250000 -0.19208000 + S 0.15900000 -0.21500000 0.59100000 2.19208000 8.37750000 -0.19208000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 2/m - &END - &END + CHECK_SYMMETRY 2/m + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_5_GeS2 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_5_HgBr2.inp b/tests/QS/regtest-sym-4/c_5_HgBr2.inp index b4120814a9..4f0b60e186 100644 --- a/tests/QS/regtest-sym-4/c_5_HgBr2.inp +++ b/tests/QS/regtest-sym-4/c_5_HgBr2.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_5_HgBr2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,31 +17,27 @@ &END DFT &SUBSYS &CELL -#HgBr_2 & C24 & oC12 & Cmc2_1-C_{2v}^{12} #36 & Strukturbericht II, p. 18 - A 2.31000000 -3.39500000 0.00000000 - B 2.31000000 3.39500000 0.00000000 - C 0.00000000 0.00000000 12.44000000 + #HgBr_2 & C24 & oC12 & Cmc2_1-C_{2v}^{12} #36 & Strukturbericht II, p. 18 + A 2.31000000 -3.39500000 0.00000000 + B 2.31000000 3.39500000 0.00000000 + C 0.00000000 0.00000000 12.44000000 &END CELL &COORD - SCALED -Hg -0.33000000 0.33000000 0.00000000 0.00000000 2.24070000 0.00000000 -Hg 0.33000000 -0.33000000 0.50000000 0.00000000 -2.24070000 6.22000000 -Br -0.06000000 0.06000000 0.13000000 0.00000000 0.40740000 1.61720000 -Br 0.06000000 -0.06000000 0.63000000 0.00000000 -0.40740000 7.83720000 -Br -0.39000000 0.39000000 0.37000000 0.00000000 2.64810000 4.60280000 -Br 0.39000000 -0.39000000 0.87000000 0.00000000 -2.64810000 10.82280000 + SCALED + Hg -0.33000000 0.33000000 0.00000000 0.00000000 2.24070000 0.00000000 + Hg 0.33000000 -0.33000000 0.50000000 0.00000000 -2.24070000 6.22000000 + Br -0.06000000 0.06000000 0.13000000 0.00000000 0.40740000 1.61720000 + Br 0.06000000 -0.06000000 0.63000000 0.00000000 -0.40740000 7.83720000 + Br -0.39000000 0.39000000 0.37000000 0.00000000 2.64810000 4.60280000 + Br 0.39000000 -0.39000000 0.87000000 0.00000000 -2.64810000 10.82280000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 2/m - &END - &END + CHECK_SYMMETRY 2/m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_5_HgBr2 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_5_KClO3.inp b/tests/QS/regtest-sym-4/c_5_KClO3.inp index 03598e0c65..1bdfa20a76 100644 --- a/tests/QS/regtest-sym-4/c_5_KClO3.inp +++ b/tests/QS/regtest-sym-4/c_5_KClO3.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_5_KClO3 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,35 +17,31 @@ &END DFT &SUBSYS &CELL -#KClO_3 & mP10 & P2_1/m-C_{2h}^2 (#11) & G0_6 & Strukturbericht II, 64 - A 4.64000000 0.00000000 0.00000000 - B 0.00000000 5.58000000 0.00000000 - C -2.31086350 0.00000000 6.69225750 + #KClO_3 & mP10 & P2_1/m-C_{2h}^2 (#11) & G0_6 & Strukturbericht II, 64 + A 4.64000000 0.00000000 0.00000000 + B 0.00000000 5.58000000 0.00000000 + C -2.31086350 0.00000000 6.69225750 &END CELL &COORD - SCALED -K 0.36600000 0.25000000 -0.29800000 2.38687732 1.39500000 -1.99429273 -K -0.36600000 -0.25000000 0.29800000 -2.38687732 -1.39500000 1.99429273 -Cl 0.10600000 0.25000000 0.17500000 0.08743889 1.39500000 1.17114506 -Cl -0.10600000 -0.25000000 -0.17500000 -0.08743889 -1.39500000 -1.17114506 -O 0.40500000 0.25000000 0.11100000 1.62269415 1.39500000 0.74284058 -O -0.40500000 -0.25000000 -0.11100000 -1.62269415 -1.39500000 -0.74284058 -O 0.13900000 0.02800000 0.27800000 0.00253995 0.15624000 1.86044759 -O -0.13900000 -0.02800000 -0.27800000 -0.00253995 -0.15624000 -1.86044759 -O -0.13900000 0.52800000 -0.27800000 -0.00253995 2.94624000 -1.86044759 -O 0.13900000 -0.52800000 0.27800000 0.00253995 -2.94624000 1.86044759 + SCALED + K 0.36600000 0.25000000 -0.29800000 2.38687732 1.39500000 -1.99429273 + K -0.36600000 -0.25000000 0.29800000 -2.38687732 -1.39500000 1.99429273 + Cl 0.10600000 0.25000000 0.17500000 0.08743889 1.39500000 1.17114506 + Cl -0.10600000 -0.25000000 -0.17500000 -0.08743889 -1.39500000 -1.17114506 + O 0.40500000 0.25000000 0.11100000 1.62269415 1.39500000 0.74284058 + O -0.40500000 -0.25000000 -0.11100000 -1.62269415 -1.39500000 -0.74284058 + O 0.13900000 0.02800000 0.27800000 0.00253995 0.15624000 1.86044759 + O -0.13900000 -0.02800000 -0.27800000 -0.00253995 -0.15624000 -1.86044759 + O -0.13900000 0.52800000 -0.27800000 -0.00253995 2.94624000 -1.86044759 + O 0.13900000 -0.52800000 0.27800000 0.00253995 -2.94624000 1.86044759 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 2/m - &END - &END + CHECK_SYMMETRY 2/m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_5_KClO3 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_5_NiTi.inp b/tests/QS/regtest-sym-4/c_5_NiTi.inp index 3a3bb9cfaa..c72ac545c8 100644 --- a/tests/QS/regtest-sym-4/c_5_NiTi.inp +++ b/tests/QS/regtest-sym-4/c_5_NiTi.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_5_NiTi + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,26 +17,22 @@ &END DFT &SUBSYS &CELL -#NiTi & P2_1/m-C_{2h}^2 & mP4 & Pearson's Handbook Vol. IV, p. 4715 - A 2.88400000 0.00000000 0.00000000 - B 0.00000000 4.11000000 0.00000000 - C -0.65730425 0.00000000 4.61846036 + #NiTi & P2_1/m-C_{2h}^2 & mP4 & Pearson's Handbook Vol. IV, p. 4715 + A 2.88400000 0.00000000 0.00000000 + B 0.00000000 4.11000000 0.00000000 + C -0.65730425 0.00000000 4.61846036 &END CELL &COORD - SCALED -Ni 0.96600000 0.25000000 0.83000000 2.24038147 1.02750000 3.83332210 -Ni -0.96600000 0.75000000 -0.83000000 -2.24038147 3.08250000 -3.83332210 -Ti 0.56100000 0.25000000 0.26700000 1.44242377 1.02750000 1.23312892 -Ti -0.56100000 0.75000000 -0.26700000 -1.44242377 3.08250000 -1.23312892 + SCALED + Ni 0.96600000 0.25000000 0.83000000 2.24038147 1.02750000 3.83332210 + Ni -0.96600000 0.75000000 -0.83000000 -2.24038147 3.08250000 -3.83332210 + Ti 0.56100000 0.25000000 0.26700000 1.44242377 1.02750000 1.23312892 + Ti -0.56100000 0.75000000 -0.26700000 -1.44242377 3.08250000 -1.23312892 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 2/m - &END - &END + CHECK_SYMMETRY 2/m + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_5_NiTi - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_5_O2.inp b/tests/QS/regtest-sym-4/c_5_O2.inp index bda1d0d793..e3a1e1552b 100644 --- a/tests/QS/regtest-sym-4/c_5_O2.inp +++ b/tests/QS/regtest-sym-4/c_5_O2.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_5_O2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,24 +17,20 @@ &END DFT &SUBSYS &CELL -#alpha O_2 & C2/m-C_{2h}^3 #12 & mC4 & Meier and Helmholdt, PRB 29, 1387 (1984) - A 2.69450000 -1.71650000 0.00000000 - B 2.69450000 1.71650000 0.00000000 - C -3.41088214 0.00000000 3.75245573 + #alpha O_2 & C2/m-C_{2h}^3 #12 & mC4 & Meier and Helmholdt, PRB 29, 1387 (1984) + A 2.69450000 -1.71650000 0.00000000 + B 2.69450000 1.71650000 0.00000000 + C -3.41088214 0.00000000 3.75245573 &END CELL &COORD - SCALED -O 0.10500000 0.10500000 0.17100000 -0.01741585 0.00000000 0.64166993 -O -0.10500000 -0.10500000 -0.17100000 0.01741585 0.00000000 -0.64166993 + SCALED + O 0.10500000 0.10500000 0.17100000 -0.01741585 0.00000000 0.64166993 + O -0.10500000 -0.10500000 -0.17100000 0.01741585 0.00000000 -0.64166993 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 2/m - &END - &END + CHECK_SYMMETRY 2/m + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_5_O2 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_5_P84.inp b/tests/QS/regtest-sym-4/c_5_P84.inp index ae6c55fa53..664410ac31 100644 --- a/tests/QS/regtest-sym-4/c_5_P84.inp +++ b/tests/QS/regtest-sym-4/c_5_P84.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_5_P84 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,109 +17,105 @@ &END DFT &SUBSYS &CELL -#mono P & P2/c-C_{2h}^4 #13 & mP84 & Donohue, pp. 292-5 - A 9.21000000 0.00000000 0.00000000 - B 0.00000000 9.15000000 0.00000000 - C -6.26731116 0.00000000 21.71360888 + #mono P & P2/c-C_{2h}^4 #13 & mP84 & Donohue, pp. 292-5 + A 9.21000000 0.00000000 0.00000000 + B 0.00000000 9.15000000 0.00000000 + C -6.26731116 0.00000000 21.71360888 &END CELL &COORD - SCALED -P 0.30089000 0.20127000 0.18147000 1.63386794 1.84162050 3.94036860 -P 0.30089000 -0.20127000 0.68147000 -1.49978764 -1.84162050 14.79717304 -P -0.30089000 -0.20127000 -0.18147000 -1.63386794 -1.84162050 -3.94036860 -P -0.30089000 0.20127000 0.31853000 -4.76752352 1.84162050 6.91643584 -P 0.17387000 0.03262000 0.11695000 0.86838066 0.29847300 2.53940656 -P 0.17387000 -0.03262000 0.61695000 -2.26527492 -0.29847300 13.39621100 -P -0.17387000 -0.03262000 -0.11695000 -0.86838066 -0.29847300 -2.53940656 -P -0.17387000 0.03262000 0.38305000 -4.00203624 0.29847300 8.31739788 -P 0.05014000 -0.05231000 0.18035000 -0.66852017 -0.47863650 3.91604936 -P 0.05014000 0.05231000 0.68035000 -3.80217575 0.47863650 14.77285380 -P -0.05014000 0.05231000 -0.18035000 0.66852017 0.47863650 -3.91604936 -P -0.05014000 -0.05231000 0.31965000 -2.46513541 -0.47863650 6.94075508 -P -0.07589000 -0.21901000 0.11634000 -1.42808588 -2.00394150 2.52616126 -P -0.07589000 0.21901000 0.61634000 -4.56174146 2.00394150 13.38296570 -P 0.07589000 0.21901000 -0.11634000 1.42808588 2.00394150 -2.52616126 -P 0.07589000 -0.21901000 0.38366000 -1.70556970 -2.00394150 8.33064318 -P -0.20537000 -0.32128000 0.17380000 -2.98071638 -2.93971200 3.77382522 -P -0.20537000 0.32128000 0.67380000 -6.11437196 2.93971200 14.63062966 -P 0.20537000 0.32128000 -0.17380000 2.98071638 2.93971200 -3.77382522 -P 0.20537000 -0.32128000 0.32620000 -0.15293920 -2.93971200 7.08297922 -P -0.31537000 -0.48946800 0.10402000 -3.55648341 -4.47863220 2.25864960 -P -0.31537000 0.48946800 0.60402000 -6.69013899 4.47863220 13.11545404 -P 0.31537000 0.48946800 -0.10402000 3.55648341 4.47863220 -2.25864960 -P 0.31537000 -0.48946800 0.39598000 0.42282783 -4.47863220 8.59815484 -P -0.43399000 -0.55068000 0.17224000 -5.07652957 -5.03872200 3.73995199 -P -0.43399000 0.55068000 0.67224000 -8.21018515 5.03872200 14.59675643 -P 0.43399000 0.55068000 -0.17224000 5.07652957 5.03872200 -3.73995199 -P 0.43399000 -0.55068000 0.32776000 1.94287399 -5.03872200 7.11685245 -P -0.57576000 -0.72259000 0.11672000 -6.03427016 -6.61169850 2.53441243 -P -0.57576000 0.72259000 0.61672000 -9.16792574 6.61169850 13.39121687 -P 0.57576000 0.72259000 -0.11672000 6.03427016 6.61169850 -2.53441243 -P 0.57576000 -0.72259000 0.38328000 2.90061458 -6.61169850 8.32239201 -P 0.04120000 0.39067000 0.07245000 -0.07461469 3.57463050 1.57315096 -P 0.04120000 -0.39067000 0.57245000 -3.20827027 -3.57463050 12.42995540 -P -0.04120000 -0.39067000 -0.07245000 0.07461469 -3.57463050 -1.57315096 -P -0.04120000 0.39067000 0.42755000 -3.05904089 3.57463050 9.28365348 -P -0.00092000 0.15881000 0.04497000 -0.29031418 1.45311150 0.97646099 -P -0.00092000 -0.15881000 0.54497000 -3.42396976 -1.45311150 11.83326543 -P 0.00092000 -0.15881000 -0.04497000 0.29031418 -1.45311150 -0.97646099 -P 0.00092000 0.15881000 0.45503000 -2.84334140 1.45311150 9.88034345 -P -0.21153000 0.13878000 0.07346000 -2.40858798 1.26983700 1.59508171 -P -0.21153000 -0.13878000 0.57346000 -5.54224356 -1.26983700 12.45188615 -P 0.21153000 -0.13878000 -0.07346000 2.40858798 -1.26983700 -1.59508171 -P 0.21153000 0.13878000 0.42654000 -0.72506760 1.26983700 9.26172273 -P -0.25140000 -0.09081000 0.04464000 -2.59516677 -0.83091150 0.96929550 -P -0.25140000 0.09081000 0.54464000 -5.72882235 0.83091150 11.82609994 -P 0.25140000 0.09081000 -0.04464000 2.59516677 0.83091150 -0.96929550 -P 0.25140000 -0.09081000 0.45536000 -0.53848881 -0.83091150 9.88750894 -P -0.46426000 -0.12736000 0.06842000 -4.70464403 -1.16534400 1.48564512 -P -0.46426000 0.12736000 0.56842000 -7.83829961 1.16534400 12.34244956 -P 0.46426000 0.12736000 -0.06842000 4.70464403 1.16534400 -1.48564512 -P 0.46426000 -0.12736000 0.43158000 1.57098845 -1.16534400 9.37115932 -P -0.49167000 -0.35276000 0.03304000 -4.73535266 -3.22775400 0.71741764 -P -0.49167000 0.35276000 0.53304000 -7.86900824 3.22775400 11.57422208 -P 0.49167000 0.35276000 -0.03304000 4.73535266 3.22775400 -0.71741764 -P 0.49167000 -0.35276000 0.46696000 1.60169708 -3.22775400 10.13938680 -P -0.69485000 -0.36285000 0.06617000 -6.81427648 -3.32007750 1.43678950 -P -0.69485000 0.36285000 0.56617000 -9.94793206 3.32007750 12.29359394 -P 0.69485000 0.36285000 -0.06617000 6.81427648 3.32007750 -1.43678950 -P 0.69485000 -0.36285000 0.43383000 3.68062090 -3.32007750 9.42001494 -P -0.74959000 -0.59445000 0.04420000 -7.18073905 -5.43921750 0.95974151 -P -0.74959000 0.59445000 0.54420000 -10.31439463 5.43921750 11.81654595 -P 0.74959000 0.59445000 -0.04420000 7.18073905 5.43921750 -0.95974151 -P 0.74959000 -0.59445000 0.45580000 4.04708347 -5.43921750 9.89706293 -P 0.14600000 0.38905000 0.17219000 0.26549169 3.55980750 3.73886631 -P 0.14600000 -0.38905000 0.67219000 -2.86816389 -3.55980750 14.59567075 -P -0.14600000 -0.38905000 -0.17219000 -0.26549169 -3.55980750 -3.73886631 -P -0.14600000 0.38905000 0.32781000 -3.39914727 3.55980750 7.11793813 -P -0.13962000 0.10055000 0.17357000 -2.37371740 0.92003250 3.76883109 -P -0.13962000 -0.10055000 0.67357000 -5.50737298 -0.92003250 14.62563553 -P 0.13962000 -0.10055000 -0.17357000 2.37371740 -0.92003250 -3.76883109 -P 0.13962000 0.10055000 0.32643000 -0.75993818 0.92003250 7.08797335 -P -0.40394000 -0.17616000 0.16940000 -4.78196991 -1.61186400 3.67828534 -P -0.40394000 0.17616000 0.66940000 -7.91562549 1.61186400 14.53508978 -P 0.40394000 0.17616000 -0.16940000 4.78196991 1.61186400 -3.67828534 -P 0.40394000 -0.17616000 0.33060000 1.64831433 -1.61186400 7.17851910 -P -0.58144000 -0.35419000 0.16732000 -6.40370890 -3.24083850 3.63312104 -P -0.58144000 0.35419000 0.66732000 -9.53736448 3.24083850 14.48992548 -P 0.58144000 0.35419000 -0.16732000 6.40370890 3.24083850 -3.63312104 -P 0.58144000 -0.35419000 0.33268000 3.27005332 -3.24083850 7.22368340 -P -0.05418000 0.32296000 0.20060000 -1.75622042 2.95508400 4.35574994 -P -0.05418000 -0.32296000 0.70060000 -4.88987600 -2.95508400 15.21255438 -P 0.05418000 -0.32296000 -0.20060000 1.75622042 -2.95508400 -4.35574994 -P 0.05418000 0.32296000 0.29940000 -1.37743516 2.95508400 6.50105450 + SCALED + P 0.30089000 0.20127000 0.18147000 1.63386794 1.84162050 3.94036860 + P 0.30089000 -0.20127000 0.68147000 -1.49978764 -1.84162050 14.79717304 + P -0.30089000 -0.20127000 -0.18147000 -1.63386794 -1.84162050 -3.94036860 + P -0.30089000 0.20127000 0.31853000 -4.76752352 1.84162050 6.91643584 + P 0.17387000 0.03262000 0.11695000 0.86838066 0.29847300 2.53940656 + P 0.17387000 -0.03262000 0.61695000 -2.26527492 -0.29847300 13.39621100 + P -0.17387000 -0.03262000 -0.11695000 -0.86838066 -0.29847300 -2.53940656 + P -0.17387000 0.03262000 0.38305000 -4.00203624 0.29847300 8.31739788 + P 0.05014000 -0.05231000 0.18035000 -0.66852017 -0.47863650 3.91604936 + P 0.05014000 0.05231000 0.68035000 -3.80217575 0.47863650 14.77285380 + P -0.05014000 0.05231000 -0.18035000 0.66852017 0.47863650 -3.91604936 + P -0.05014000 -0.05231000 0.31965000 -2.46513541 -0.47863650 6.94075508 + P -0.07589000 -0.21901000 0.11634000 -1.42808588 -2.00394150 2.52616126 + P -0.07589000 0.21901000 0.61634000 -4.56174146 2.00394150 13.38296570 + P 0.07589000 0.21901000 -0.11634000 1.42808588 2.00394150 -2.52616126 + P 0.07589000 -0.21901000 0.38366000 -1.70556970 -2.00394150 8.33064318 + P -0.20537000 -0.32128000 0.17380000 -2.98071638 -2.93971200 3.77382522 + P -0.20537000 0.32128000 0.67380000 -6.11437196 2.93971200 14.63062966 + P 0.20537000 0.32128000 -0.17380000 2.98071638 2.93971200 -3.77382522 + P 0.20537000 -0.32128000 0.32620000 -0.15293920 -2.93971200 7.08297922 + P -0.31537000 -0.48946800 0.10402000 -3.55648341 -4.47863220 2.25864960 + P -0.31537000 0.48946800 0.60402000 -6.69013899 4.47863220 13.11545404 + P 0.31537000 0.48946800 -0.10402000 3.55648341 4.47863220 -2.25864960 + P 0.31537000 -0.48946800 0.39598000 0.42282783 -4.47863220 8.59815484 + P -0.43399000 -0.55068000 0.17224000 -5.07652957 -5.03872200 3.73995199 + P -0.43399000 0.55068000 0.67224000 -8.21018515 5.03872200 14.59675643 + P 0.43399000 0.55068000 -0.17224000 5.07652957 5.03872200 -3.73995199 + P 0.43399000 -0.55068000 0.32776000 1.94287399 -5.03872200 7.11685245 + P -0.57576000 -0.72259000 0.11672000 -6.03427016 -6.61169850 2.53441243 + P -0.57576000 0.72259000 0.61672000 -9.16792574 6.61169850 13.39121687 + P 0.57576000 0.72259000 -0.11672000 6.03427016 6.61169850 -2.53441243 + P 0.57576000 -0.72259000 0.38328000 2.90061458 -6.61169850 8.32239201 + P 0.04120000 0.39067000 0.07245000 -0.07461469 3.57463050 1.57315096 + P 0.04120000 -0.39067000 0.57245000 -3.20827027 -3.57463050 12.42995540 + P -0.04120000 -0.39067000 -0.07245000 0.07461469 -3.57463050 -1.57315096 + P -0.04120000 0.39067000 0.42755000 -3.05904089 3.57463050 9.28365348 + P -0.00092000 0.15881000 0.04497000 -0.29031418 1.45311150 0.97646099 + P -0.00092000 -0.15881000 0.54497000 -3.42396976 -1.45311150 11.83326543 + P 0.00092000 -0.15881000 -0.04497000 0.29031418 -1.45311150 -0.97646099 + P 0.00092000 0.15881000 0.45503000 -2.84334140 1.45311150 9.88034345 + P -0.21153000 0.13878000 0.07346000 -2.40858798 1.26983700 1.59508171 + P -0.21153000 -0.13878000 0.57346000 -5.54224356 -1.26983700 12.45188615 + P 0.21153000 -0.13878000 -0.07346000 2.40858798 -1.26983700 -1.59508171 + P 0.21153000 0.13878000 0.42654000 -0.72506760 1.26983700 9.26172273 + P -0.25140000 -0.09081000 0.04464000 -2.59516677 -0.83091150 0.96929550 + P -0.25140000 0.09081000 0.54464000 -5.72882235 0.83091150 11.82609994 + P 0.25140000 0.09081000 -0.04464000 2.59516677 0.83091150 -0.96929550 + P 0.25140000 -0.09081000 0.45536000 -0.53848881 -0.83091150 9.88750894 + P -0.46426000 -0.12736000 0.06842000 -4.70464403 -1.16534400 1.48564512 + P -0.46426000 0.12736000 0.56842000 -7.83829961 1.16534400 12.34244956 + P 0.46426000 0.12736000 -0.06842000 4.70464403 1.16534400 -1.48564512 + P 0.46426000 -0.12736000 0.43158000 1.57098845 -1.16534400 9.37115932 + P -0.49167000 -0.35276000 0.03304000 -4.73535266 -3.22775400 0.71741764 + P -0.49167000 0.35276000 0.53304000 -7.86900824 3.22775400 11.57422208 + P 0.49167000 0.35276000 -0.03304000 4.73535266 3.22775400 -0.71741764 + P 0.49167000 -0.35276000 0.46696000 1.60169708 -3.22775400 10.13938680 + P -0.69485000 -0.36285000 0.06617000 -6.81427648 -3.32007750 1.43678950 + P -0.69485000 0.36285000 0.56617000 -9.94793206 3.32007750 12.29359394 + P 0.69485000 0.36285000 -0.06617000 6.81427648 3.32007750 -1.43678950 + P 0.69485000 -0.36285000 0.43383000 3.68062090 -3.32007750 9.42001494 + P -0.74959000 -0.59445000 0.04420000 -7.18073905 -5.43921750 0.95974151 + P -0.74959000 0.59445000 0.54420000 -10.31439463 5.43921750 11.81654595 + P 0.74959000 0.59445000 -0.04420000 7.18073905 5.43921750 -0.95974151 + P 0.74959000 -0.59445000 0.45580000 4.04708347 -5.43921750 9.89706293 + P 0.14600000 0.38905000 0.17219000 0.26549169 3.55980750 3.73886631 + P 0.14600000 -0.38905000 0.67219000 -2.86816389 -3.55980750 14.59567075 + P -0.14600000 -0.38905000 -0.17219000 -0.26549169 -3.55980750 -3.73886631 + P -0.14600000 0.38905000 0.32781000 -3.39914727 3.55980750 7.11793813 + P -0.13962000 0.10055000 0.17357000 -2.37371740 0.92003250 3.76883109 + P -0.13962000 -0.10055000 0.67357000 -5.50737298 -0.92003250 14.62563553 + P 0.13962000 -0.10055000 -0.17357000 2.37371740 -0.92003250 -3.76883109 + P 0.13962000 0.10055000 0.32643000 -0.75993818 0.92003250 7.08797335 + P -0.40394000 -0.17616000 0.16940000 -4.78196991 -1.61186400 3.67828534 + P -0.40394000 0.17616000 0.66940000 -7.91562549 1.61186400 14.53508978 + P 0.40394000 0.17616000 -0.16940000 4.78196991 1.61186400 -3.67828534 + P 0.40394000 -0.17616000 0.33060000 1.64831433 -1.61186400 7.17851910 + P -0.58144000 -0.35419000 0.16732000 -6.40370890 -3.24083850 3.63312104 + P -0.58144000 0.35419000 0.66732000 -9.53736448 3.24083850 14.48992548 + P 0.58144000 0.35419000 -0.16732000 6.40370890 3.24083850 -3.63312104 + P 0.58144000 -0.35419000 0.33268000 3.27005332 -3.24083850 7.22368340 + P -0.05418000 0.32296000 0.20060000 -1.75622042 2.95508400 4.35574994 + P -0.05418000 -0.32296000 0.70060000 -4.88987600 -2.95508400 15.21255438 + P 0.05418000 -0.32296000 -0.20060000 1.75622042 -2.95508400 -4.35574994 + P 0.05418000 0.32296000 0.29940000 -1.37743516 2.95508400 6.50105450 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 2/m - &END - &END + CHECK_SYMMETRY 2/m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_5_P84 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_5_PdSn2.inp b/tests/QS/regtest-sym-4/c_5_PdSn2.inp index 33e6a910c4..20e32447c2 100644 --- a/tests/QS/regtest-sym-4/c_5_PdSn2.inp +++ b/tests/QS/regtest-sym-4/c_5_PdSn2.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_5_PdSn2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,37 +17,33 @@ &END DFT &SUBSYS &CELL -#Pd Sn_2 & Aba2 & C_{2v}^{17} & #41 & oC24 & C_e & Pearson's Handbook - A 6.47800000 0.00000000 0.00000000 - B 0.00000000 3.23900000 -6.07750000 - C 0.00000000 3.23900000 6.07750000 + #Pd Sn_2 & Aba2 & C_{2v}^{17} & #41 & oC24 & C_e & Pearson's Handbook + A 6.47800000 0.00000000 0.00000000 + B 0.00000000 3.23900000 -6.07750000 + C 0.00000000 3.23900000 6.07750000 &END CELL &COORD - SCALED -Pd 0.00000000 -0.01000000 0.01000000 0.00000000 0.00000000 0.12155000 -Pd 0.50000000 0.49000000 0.51000000 3.23900000 3.23900000 0.12155000 -Pd 0.00000000 -0.23800000 0.23800000 0.00000000 0.00000000 2.89289000 -Pd 0.50000000 0.26200000 0.73800000 3.23900000 3.23900000 2.89289000 -Sn 0.34200000 0.03300000 0.28300000 2.21547600 1.02352400 1.51937500 -Sn -0.34200000 -0.28300000 -0.03300000 -2.21547600 -1.02352400 1.51937500 -Sn -0.15800000 0.21700000 0.46700000 -1.02352400 2.21547600 1.51937500 -Sn 0.15800000 -0.46700000 -0.21700000 1.02352400 -2.21547600 1.51937500 -Sn 0.25000000 0.37500000 0.12500000 1.61950000 1.61950000 -1.51937500 -Sn -0.25000000 -0.12500000 -0.37500000 -1.61950000 -1.61950000 -1.51937500 -Sn -0.25000000 0.37500000 0.12500000 -1.61950000 1.61950000 -1.51937500 -Sn 0.25000000 -0.12500000 -0.37500000 1.61950000 -1.61950000 -1.51937500 + SCALED + Pd 0.00000000 -0.01000000 0.01000000 0.00000000 0.00000000 0.12155000 + Pd 0.50000000 0.49000000 0.51000000 3.23900000 3.23900000 0.12155000 + Pd 0.00000000 -0.23800000 0.23800000 0.00000000 0.00000000 2.89289000 + Pd 0.50000000 0.26200000 0.73800000 3.23900000 3.23900000 2.89289000 + Sn 0.34200000 0.03300000 0.28300000 2.21547600 1.02352400 1.51937500 + Sn -0.34200000 -0.28300000 -0.03300000 -2.21547600 -1.02352400 1.51937500 + Sn -0.15800000 0.21700000 0.46700000 -1.02352400 2.21547600 1.51937500 + Sn 0.15800000 -0.46700000 -0.21700000 1.02352400 -2.21547600 1.51937500 + Sn 0.25000000 0.37500000 0.12500000 1.61950000 1.61950000 -1.51937500 + Sn -0.25000000 -0.12500000 -0.37500000 -1.61950000 -1.61950000 -1.51937500 + Sn -0.25000000 0.37500000 0.12500000 -1.61950000 1.61950000 -1.51937500 + Sn 0.25000000 -0.12500000 -0.37500000 1.61950000 -1.61950000 -1.51937500 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 2/m - &END - &END + CHECK_SYMMETRY 2/m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_5_PdSn2 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_5_Pu.inp b/tests/QS/regtest-sym-4/c_5_Pu.inp index 0629407ca3..0458381e9e 100644 --- a/tests/QS/regtest-sym-4/c_5_Pu.inp +++ b/tests/QS/regtest-sym-4/c_5_Pu.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_5_Pu + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,43 +17,39 @@ &END DFT &SUBSYS &CELL -#beta-Pu & mI34 & B2/m -- C_{2h}^3 (#12) - A 5.91500000 -5.22450000 0.00000000 - B 5.91500000 5.22450000 0.00000000 - C -6.92659710 0.00000000 6.09588230 + #beta-Pu & mI34 & B2/m -- C_{2h}^3 (#12) + A 5.91500000 -5.22450000 0.00000000 + B 5.91500000 5.22450000 0.00000000 + C -6.92659710 0.00000000 6.09588230 &END CELL &COORD - SCALED -#replace Pu by Te -Te 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -0.22000000 0.22000000 0.50000000 -3.46329855 2.29878000 3.04794115 -Te 0.22000000 -0.22000000 0.50000000 -3.46329855 -2.29878000 3.04794115 -Te 0.38700000 0.38700000 0.24100000 2.90890010 0.00000000 1.46910763 -Te -0.38700000 -0.38700000 -0.24100000 -2.90890010 0.00000000 -1.46910763 -Te -0.08200000 -0.08200000 0.25500000 -2.73634226 0.00000000 1.55444999 -Te 0.08200000 0.08200000 -0.25500000 2.73634226 0.00000000 -1.55444999 -Te 0.32800000 0.32800000 -0.23800000 5.52877011 0.00000000 -1.45081999 -Te -0.32800000 -0.32800000 0.23800000 -5.52877011 0.00000000 1.45081999 -Te -0.37600000 0.16000000 0.03700000 -1.53392409 2.80033200 0.22554765 -Te 0.37600000 -0.16000000 -0.03700000 1.53392409 -2.80033200 -0.22554765 -Te 0.16000000 -0.37600000 0.03700000 -1.53392409 -2.80033200 0.22554765 -Te -0.16000000 0.37600000 -0.03700000 1.53392409 2.80033200 -0.22554765 -Te 0.09700000 0.39700000 0.41400000 0.05439880 1.56735000 2.52369527 -Te -0.09700000 -0.39700000 -0.41400000 -0.05439880 -1.56735000 -2.52369527 -Te 0.39700000 0.09700000 0.41400000 0.05439880 -1.56735000 2.52369527 -Te -0.39700000 -0.09700000 -0.41400000 -0.05439880 1.56735000 -2.52369527 + SCALED + #replace Pu by Te + Te 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Te -0.22000000 0.22000000 0.50000000 -3.46329855 2.29878000 3.04794115 + Te 0.22000000 -0.22000000 0.50000000 -3.46329855 -2.29878000 3.04794115 + Te 0.38700000 0.38700000 0.24100000 2.90890010 0.00000000 1.46910763 + Te -0.38700000 -0.38700000 -0.24100000 -2.90890010 0.00000000 -1.46910763 + Te -0.08200000 -0.08200000 0.25500000 -2.73634226 0.00000000 1.55444999 + Te 0.08200000 0.08200000 -0.25500000 2.73634226 0.00000000 -1.55444999 + Te 0.32800000 0.32800000 -0.23800000 5.52877011 0.00000000 -1.45081999 + Te -0.32800000 -0.32800000 0.23800000 -5.52877011 0.00000000 1.45081999 + Te -0.37600000 0.16000000 0.03700000 -1.53392409 2.80033200 0.22554765 + Te 0.37600000 -0.16000000 -0.03700000 1.53392409 -2.80033200 -0.22554765 + Te 0.16000000 -0.37600000 0.03700000 -1.53392409 -2.80033200 0.22554765 + Te -0.16000000 0.37600000 -0.03700000 1.53392409 2.80033200 -0.22554765 + Te 0.09700000 0.39700000 0.41400000 0.05439880 1.56735000 2.52369527 + Te -0.09700000 -0.39700000 -0.41400000 -0.05439880 -1.56735000 -2.52369527 + Te 0.39700000 0.09700000 0.41400000 0.05439880 -1.56735000 2.52369527 + Te -0.39700000 -0.09700000 -0.41400000 -0.05439880 1.56735000 -2.52369527 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 2/m - &END - &END + CHECK_SYMMETRY 2/m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_5_Pu - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_5_ZrO2.inp b/tests/QS/regtest-sym-4/c_5_ZrO2.inp index 85f012853b..01e30415df 100644 --- a/tests/QS/regtest-sym-4/c_5_ZrO2.inp +++ b/tests/QS/regtest-sym-4/c_5_ZrO2.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_5_ZrO2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,37 +17,33 @@ &END DFT &SUBSYS &CELL -#ZrO_2 & P2_1/c-C_{2h}^5 #14 & Baddeleyite & mP12 & Wyckoff v I p 244 - A 5.14540000 0.00000000 0.00000000 - B 0.00000000 5.20750000 0.00000000 - C -0.85213078 0.00000000 5.24188970 + #ZrO_2 & P2_1/c-C_{2h}^5 #14 & Baddeleyite & mP12 & Wyckoff v I p 244 + A 5.14540000 0.00000000 0.00000000 + B 0.00000000 5.20750000 0.00000000 + C -0.85213078 0.00000000 5.24188970 &END CELL &COORD - SCALED -Zr 0.27580000 0.04040000 0.20890000 1.24109120 0.21038300 1.09503076 -Zr -0.27580000 0.54040000 0.29110000 -1.66715659 2.81413300 1.52591409 -Zr -0.27580000 -0.04040000 -0.20890000 -1.24109120 -0.21038300 -1.09503076 -Zr 0.27580000 0.45960000 0.70890000 0.81502581 2.39336700 3.71597561 -O 0.06900000 0.34200000 0.34500000 0.06104748 1.78096500 1.80845195 -O -0.06900000 0.84200000 0.15500000 -0.48711287 4.38471500 0.81249290 -O -0.06900000 -0.34200000 -0.34500000 -0.06104748 -1.78096500 -1.80845195 -O 0.06900000 0.15800000 0.84500000 -0.36501791 0.82278500 4.42939680 -O 0.45100000 0.75800000 0.47900000 1.91240476 3.94728500 2.51086517 -O -0.45100000 0.25800000 0.02100000 -2.33847015 1.34353500 0.11007968 -O -0.45100000 -0.75800000 -0.47900000 -1.91240476 -3.94728500 -2.51086517 -O 0.45100000 -0.25800000 0.97900000 1.48633937 -1.34353500 5.13181002 + SCALED + Zr 0.27580000 0.04040000 0.20890000 1.24109120 0.21038300 1.09503076 + Zr -0.27580000 0.54040000 0.29110000 -1.66715659 2.81413300 1.52591409 + Zr -0.27580000 -0.04040000 -0.20890000 -1.24109120 -0.21038300 -1.09503076 + Zr 0.27580000 0.45960000 0.70890000 0.81502581 2.39336700 3.71597561 + O 0.06900000 0.34200000 0.34500000 0.06104748 1.78096500 1.80845195 + O -0.06900000 0.84200000 0.15500000 -0.48711287 4.38471500 0.81249290 + O -0.06900000 -0.34200000 -0.34500000 -0.06104748 -1.78096500 -1.80845195 + O 0.06900000 0.15800000 0.84500000 -0.36501791 0.82278500 4.42939680 + O 0.45100000 0.75800000 0.47900000 1.91240476 3.94728500 2.51086517 + O -0.45100000 0.25800000 0.02100000 -2.33847015 1.34353500 0.11007968 + O -0.45100000 -0.75800000 -0.47900000 -1.91240476 -3.94728500 -2.51086517 + O 0.45100000 -0.25800000 0.97900000 1.48633937 -1.34353500 5.13181002 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 2/m - &END - &END + CHECK_SYMMETRY 2/m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_5_ZrO2 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_5_aSe.inp b/tests/QS/regtest-sym-4/c_5_aSe.inp index 872155b9f5..ba74358df8 100644 --- a/tests/QS/regtest-sym-4/c_5_aSe.inp +++ b/tests/QS/regtest-sym-4/c_5_aSe.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_5_aSe + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,89 +17,85 @@ &END DFT &SUBSYS &CELL -#alpha-Se & P2_1/c-C_{2h}^5 #14 & mP64 & A_k & Villars and Calvert, Pearson's Handbook IV, 5216 - A 15.01800000 0.00000000 0.00000000 - B 0.00000000 14.71300000 0.00000000 - C -0.55340000 0.00000000 8.77156000 + #alpha-Se & P2_1/c-C_{2h}^5 #14 & mP64 & A_k & Villars and Calvert, Pearson's Handbook IV, 5216 + A 15.01800000 0.00000000 0.00000000 + B 0.00000000 14.71300000 0.00000000 + C -0.55340000 0.00000000 8.77156000 &END CELL &COORD - SCALED -Se 0.18310000 0.14060000 0.03450000 2.73070350 2.06864780 0.30261882 -Se -0.18310000 0.64060000 0.46550000 -3.00740350 9.42514780 4.08316118 -Se -0.18310000 -0.14060000 -0.03450000 -2.73070350 -2.06864780 -0.30261882 -Se 0.18310000 0.35940000 0.53450000 2.45400350 5.28785220 4.68839882 -Se 0.22860000 0.28410000 0.12260000 3.36526796 4.17996330 1.07539326 -Se -0.22860000 0.78410000 0.37740000 -3.64196796 11.53646330 3.31038674 -Se -0.22860000 -0.28410000 -0.12260000 -3.36526796 -4.17996330 -1.07539326 -Se 0.22860000 0.21590000 0.62260000 3.08856796 3.17653670 5.46117326 -Se 0.35550000 0.31910000 0.99450000 4.78854270 4.69491830 8.72331642 -Se -0.35550000 0.81910000 -0.49450000 -5.06524270 12.05141830 -4.33753642 -Se -0.35550000 -0.31910000 -0.99450000 -4.78854270 -4.69491830 -8.72331642 -Se 0.35550000 0.18090000 0.49450000 5.06524270 2.66158170 4.33753642 -Se 0.47830000 0.28780000 0.16130000 7.09384598 4.23440140 1.41485263 -Se -0.47830000 0.78780000 0.33870000 -7.37054598 11.59090140 2.97092737 -Se -0.47830000 -0.28780000 -0.16130000 -7.09384598 -4.23440140 -1.41485263 -Se 0.47830000 0.21220000 0.66130000 6.81714598 3.12209860 5.80063263 -Se 0.52850000 0.14440000 0.09350000 7.88527010 2.12455720 0.82014086 -Se -0.52850000 0.64440000 0.40650000 -8.16197010 9.48105720 3.56563914 -Se -0.52850000 -0.14440000 -0.09350000 -7.88527010 -2.12455720 -0.82014086 -Se 0.52850000 0.35560000 0.59350000 7.60857010 5.23194280 5.20592086 -Se 0.47970000 0.04030000 0.27100000 7.05416320 0.59293390 2.37709276 -Se -0.47970000 0.54030000 0.22900000 -7.33086320 7.94943390 2.00868724 -Se -0.47970000 -0.04030000 -0.27100000 -7.05416320 -0.59293390 -2.37709276 -Se 0.47970000 0.45970000 0.77100000 6.77746320 6.76356610 6.76287276 -Se 0.35300000 -0.02820000 0.15120000 5.21767992 -0.41490660 1.32625987 -Se -0.35300000 0.47180000 0.34880000 -5.49437992 6.94159340 3.05952013 -Se -0.35300000 0.02820000 -0.15120000 -5.21767992 0.41490660 -1.32625987 -Se 0.35300000 0.52820000 0.65120000 4.94097992 7.77140660 5.71203987 -Se 0.22520000 0.04260000 0.23430000 3.25239198 0.62677380 2.05517651 -Se -0.22520000 0.54260000 0.26570000 -3.52909198 7.98327380 2.33060349 -Se -0.22520000 -0.04260000 -0.23430000 -3.25239198 -0.62677380 -2.05517651 -Se 0.22520000 0.45740000 0.73430000 2.97569198 6.72972620 6.44095651 -Se 0.09550000 0.48600000 0.14210000 1.35558086 7.15051800 1.24643868 -Se -0.09550000 0.98600000 0.35790000 -1.63228086 14.50701800 3.13934132 -Se -0.09550000 -0.48600000 -0.14210000 -1.35558086 -7.15051800 -1.24643868 -Se 0.09550000 0.01400000 0.64210000 1.07888086 0.20598200 5.63221868 -Se 0.01300000 0.58880000 0.27820000 0.04127812 8.66301440 2.44024799 -Se -0.01300000 0.08880000 0.22180000 -0.31797812 1.30651440 1.94553201 -Se -0.01300000 -0.58880000 -0.27820000 -0.04127812 -8.66301440 -2.44024799 -Se 0.01300000 -0.08880000 0.77820000 -0.23542188 -1.30651440 6.82602799 -Se -0.01930000 -0.28520000 0.12140000 -0.35703016 -4.19614760 1.06486738 -Se 0.01930000 0.21480000 0.37860000 0.08033016 3.16035240 3.32091262 -Se 0.01930000 0.28520000 -0.12140000 0.35703016 4.19614760 -1.06486738 -Se -0.01930000 0.78520000 0.62140000 -0.63373016 11.55264760 5.45064738 -Se 0.08350000 -0.17050000 0.18550000 1.15134730 -2.50856650 1.62712438 -Se -0.08350000 0.32950000 0.31450000 -1.42804730 4.84793350 2.75865562 -Se -0.08350000 0.17050000 -0.18550000 -1.15134730 2.50856650 -1.62712438 -Se 0.08350000 0.67050000 0.68550000 0.87464730 9.86506650 6.01290438 -Se 0.19180000 -0.18660000 0.00960000 2.87513976 -2.74544580 0.08420698 -Se -0.19180000 0.31340000 0.49040000 -3.15183976 4.61105420 4.30157302 -Se -0.19180000 0.18660000 -0.00960000 -2.87513976 2.74544580 -0.08420698 -Se 0.19180000 0.68660000 0.50960000 2.59843976 10.10194580 4.46998698 -Se 0.31020000 0.73960000 0.14400000 4.57889400 10.88173480 1.26310464 -Se -0.31020000 0.23960000 0.35600000 -4.85559400 3.52523480 3.12267536 -Se -0.31020000 0.26040000 -0.14400000 -4.57889400 3.83126520 -1.26310464 -Se 0.31020000 -0.23960000 0.64400000 4.30219400 -3.52523480 5.64888464 -Se 0.30830000 0.59140000 0.04780000 4.60359688 8.70126820 0.41928057 -Se -0.30830000 0.09140000 0.45220000 -4.88029688 1.34476820 3.96649943 -Se -0.30830000 -0.59140000 -0.04780000 -4.60359688 -8.70126820 -0.41928057 -Se 0.30830000 -0.09140000 0.54780000 4.32689688 -1.34476820 4.80506057 -Se 0.24350000 0.50550000 0.23350000 3.52766410 7.43742150 2.04815926 -Se -0.24350000 0.00550000 0.26650000 -3.80436410 0.08092150 2.33762074 -Se -0.24350000 -0.50550000 -0.23350000 -3.52766410 -7.43742150 -2.04815926 -Se 0.24350000 -0.00550000 0.73350000 3.25096410 -0.08092150 6.43393926 + SCALED + Se 0.18310000 0.14060000 0.03450000 2.73070350 2.06864780 0.30261882 + Se -0.18310000 0.64060000 0.46550000 -3.00740350 9.42514780 4.08316118 + Se -0.18310000 -0.14060000 -0.03450000 -2.73070350 -2.06864780 -0.30261882 + Se 0.18310000 0.35940000 0.53450000 2.45400350 5.28785220 4.68839882 + Se 0.22860000 0.28410000 0.12260000 3.36526796 4.17996330 1.07539326 + Se -0.22860000 0.78410000 0.37740000 -3.64196796 11.53646330 3.31038674 + Se -0.22860000 -0.28410000 -0.12260000 -3.36526796 -4.17996330 -1.07539326 + Se 0.22860000 0.21590000 0.62260000 3.08856796 3.17653670 5.46117326 + Se 0.35550000 0.31910000 0.99450000 4.78854270 4.69491830 8.72331642 + Se -0.35550000 0.81910000 -0.49450000 -5.06524270 12.05141830 -4.33753642 + Se -0.35550000 -0.31910000 -0.99450000 -4.78854270 -4.69491830 -8.72331642 + Se 0.35550000 0.18090000 0.49450000 5.06524270 2.66158170 4.33753642 + Se 0.47830000 0.28780000 0.16130000 7.09384598 4.23440140 1.41485263 + Se -0.47830000 0.78780000 0.33870000 -7.37054598 11.59090140 2.97092737 + Se -0.47830000 -0.28780000 -0.16130000 -7.09384598 -4.23440140 -1.41485263 + Se 0.47830000 0.21220000 0.66130000 6.81714598 3.12209860 5.80063263 + Se 0.52850000 0.14440000 0.09350000 7.88527010 2.12455720 0.82014086 + Se -0.52850000 0.64440000 0.40650000 -8.16197010 9.48105720 3.56563914 + Se -0.52850000 -0.14440000 -0.09350000 -7.88527010 -2.12455720 -0.82014086 + Se 0.52850000 0.35560000 0.59350000 7.60857010 5.23194280 5.20592086 + Se 0.47970000 0.04030000 0.27100000 7.05416320 0.59293390 2.37709276 + Se -0.47970000 0.54030000 0.22900000 -7.33086320 7.94943390 2.00868724 + Se -0.47970000 -0.04030000 -0.27100000 -7.05416320 -0.59293390 -2.37709276 + Se 0.47970000 0.45970000 0.77100000 6.77746320 6.76356610 6.76287276 + Se 0.35300000 -0.02820000 0.15120000 5.21767992 -0.41490660 1.32625987 + Se -0.35300000 0.47180000 0.34880000 -5.49437992 6.94159340 3.05952013 + Se -0.35300000 0.02820000 -0.15120000 -5.21767992 0.41490660 -1.32625987 + Se 0.35300000 0.52820000 0.65120000 4.94097992 7.77140660 5.71203987 + Se 0.22520000 0.04260000 0.23430000 3.25239198 0.62677380 2.05517651 + Se -0.22520000 0.54260000 0.26570000 -3.52909198 7.98327380 2.33060349 + Se -0.22520000 -0.04260000 -0.23430000 -3.25239198 -0.62677380 -2.05517651 + Se 0.22520000 0.45740000 0.73430000 2.97569198 6.72972620 6.44095651 + Se 0.09550000 0.48600000 0.14210000 1.35558086 7.15051800 1.24643868 + Se -0.09550000 0.98600000 0.35790000 -1.63228086 14.50701800 3.13934132 + Se -0.09550000 -0.48600000 -0.14210000 -1.35558086 -7.15051800 -1.24643868 + Se 0.09550000 0.01400000 0.64210000 1.07888086 0.20598200 5.63221868 + Se 0.01300000 0.58880000 0.27820000 0.04127812 8.66301440 2.44024799 + Se -0.01300000 0.08880000 0.22180000 -0.31797812 1.30651440 1.94553201 + Se -0.01300000 -0.58880000 -0.27820000 -0.04127812 -8.66301440 -2.44024799 + Se 0.01300000 -0.08880000 0.77820000 -0.23542188 -1.30651440 6.82602799 + Se -0.01930000 -0.28520000 0.12140000 -0.35703016 -4.19614760 1.06486738 + Se 0.01930000 0.21480000 0.37860000 0.08033016 3.16035240 3.32091262 + Se 0.01930000 0.28520000 -0.12140000 0.35703016 4.19614760 -1.06486738 + Se -0.01930000 0.78520000 0.62140000 -0.63373016 11.55264760 5.45064738 + Se 0.08350000 -0.17050000 0.18550000 1.15134730 -2.50856650 1.62712438 + Se -0.08350000 0.32950000 0.31450000 -1.42804730 4.84793350 2.75865562 + Se -0.08350000 0.17050000 -0.18550000 -1.15134730 2.50856650 -1.62712438 + Se 0.08350000 0.67050000 0.68550000 0.87464730 9.86506650 6.01290438 + Se 0.19180000 -0.18660000 0.00960000 2.87513976 -2.74544580 0.08420698 + Se -0.19180000 0.31340000 0.49040000 -3.15183976 4.61105420 4.30157302 + Se -0.19180000 0.18660000 -0.00960000 -2.87513976 2.74544580 -0.08420698 + Se 0.19180000 0.68660000 0.50960000 2.59843976 10.10194580 4.46998698 + Se 0.31020000 0.73960000 0.14400000 4.57889400 10.88173480 1.26310464 + Se -0.31020000 0.23960000 0.35600000 -4.85559400 3.52523480 3.12267536 + Se -0.31020000 0.26040000 -0.14400000 -4.57889400 3.83126520 -1.26310464 + Se 0.31020000 -0.23960000 0.64400000 4.30219400 -3.52523480 5.64888464 + Se 0.30830000 0.59140000 0.04780000 4.60359688 8.70126820 0.41928057 + Se -0.30830000 0.09140000 0.45220000 -4.88029688 1.34476820 3.96649943 + Se -0.30830000 -0.59140000 -0.04780000 -4.60359688 -8.70126820 -0.41928057 + Se 0.30830000 -0.09140000 0.54780000 4.32689688 -1.34476820 4.80506057 + Se 0.24350000 0.50550000 0.23350000 3.52766410 7.43742150 2.04815926 + Se -0.24350000 0.00550000 0.26650000 -3.80436410 0.08092150 2.33762074 + Se -0.24350000 -0.50550000 -0.23350000 -3.52766410 -7.43742150 -2.04815926 + Se 0.24350000 -0.00550000 0.73350000 3.25096410 -0.08092150 6.43393926 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 2/m - &END - &END + CHECK_SYMMETRY 2/m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_5_aSe - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_5_bSe.inp b/tests/QS/regtest-sym-4/c_5_bSe.inp index 440b958d35..547a00c3b8 100644 --- a/tests/QS/regtest-sym-4/c_5_bSe.inp +++ b/tests/QS/regtest-sym-4/c_5_bSe.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_5_bSe + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,57 +17,53 @@ &END DFT &SUBSYS &CELL -#beta-Se & P2_1/c-C_{2h}^5 #14 & mP32 & A_l & Donohue, pp. 379-84 - A 9.31000000 0.00000000 0.00000000 - B 0.00000000 8.07000000 0.00000000 - C -0.70163000 0.00000000 12.83083000 + #beta-Se & P2_1/c-C_{2h}^5 #14 & mP32 & A_l & Donohue, pp. 379-84 + A 9.31000000 0.00000000 0.00000000 + B 0.00000000 8.07000000 0.00000000 + C -0.70163000 0.00000000 12.83083000 &END CELL &COORD - SCALED -Se 0.43700000 0.31500000 0.58400000 3.65871808 2.54205000 7.49320472 -Se -0.43700000 0.81500000 -0.08400000 -4.00953308 6.57705000 -1.07778972 -Se -0.43700000 -0.31500000 -0.58400000 -3.65871808 -2.54205000 -7.49320472 -Se 0.43700000 0.18500000 0.08400000 4.00953308 1.49295000 1.07778972 -Se 0.24600000 0.22700000 0.47700000 1.95558249 1.83189000 6.12030591 -Se -0.24600000 0.72700000 0.02300000 -2.30639749 5.86689000 0.29510909 -Se -0.24600000 -0.22700000 -0.47700000 -1.95558249 -1.83189000 -6.12030591 -Se 0.24600000 0.27300000 0.97700000 1.60476749 2.20311000 12.53572091 -Se 0.24000000 0.39800000 0.32800000 2.00426536 3.21186000 4.20851224 -Se -0.24000000 0.89800000 0.17200000 -2.35508036 7.24686000 2.20690276 -Se -0.24000000 -0.39800000 -0.32800000 -2.00426536 -3.21186000 -4.20851224 -Se 0.24000000 0.10200000 0.82800000 1.65345036 0.82314000 10.62392724 -Se 0.05000000 0.58000000 0.35200000 0.21852624 4.68060000 4.51645216 -Se -0.05000000 0.08000000 0.14800000 -0.56934124 0.64560000 1.89896284 -Se -0.05000000 -0.58000000 -0.35200000 -0.21852624 -4.68060000 -4.51645216 -Se 0.05000000 -0.08000000 0.85200000 -0.13228876 -0.64560000 10.93186716 -Se 0.15700000 0.83100000 0.41000000 1.17400170 6.70617000 5.26064030 -Se -0.15700000 0.33100000 0.09000000 -1.52481670 2.67117000 1.15477470 -Se -0.15700000 -0.83100000 -0.41000000 -1.17400170 -6.70617000 -5.26064030 -Se 0.15700000 -0.33100000 0.91000000 0.82318670 -2.67117000 11.67605530 -Se 0.14200000 0.84000000 0.59000000 0.90805830 6.77880000 7.57018970 -Se -0.14200000 0.34000000 -0.09000000 -1.25887330 2.74380000 -1.15477470 -Se -0.14200000 -0.84000000 -0.59000000 -0.90805830 -6.77880000 -7.57018970 -Se 0.14200000 -0.34000000 0.09000000 1.25887330 -2.74380000 1.15477470 -Se 0.36800000 0.75400000 0.66000000 2.96300420 6.08478000 8.46834780 -Se -0.36800000 0.25400000 -0.16000000 -3.31381920 2.04978000 -2.05293280 -Se -0.36800000 -0.75400000 -0.66000000 -2.96300420 -6.08478000 -8.46834780 -Se 0.36800000 -0.25400000 0.16000000 3.31381920 -2.04978000 2.05293280 -Se 0.33400000 0.47900000 0.71000000 2.61138270 3.86553000 9.10988930 -Se -0.33400000 0.97900000 -0.21000000 -2.96219770 7.90053000 -2.69447430 -Se -0.33400000 -0.47900000 -0.71000000 -2.61138270 -3.86553000 -9.10988930 -Se 0.33400000 0.02100000 0.21000000 2.96219770 0.16947000 2.69447430 + SCALED + Se 0.43700000 0.31500000 0.58400000 3.65871808 2.54205000 7.49320472 + Se -0.43700000 0.81500000 -0.08400000 -4.00953308 6.57705000 -1.07778972 + Se -0.43700000 -0.31500000 -0.58400000 -3.65871808 -2.54205000 -7.49320472 + Se 0.43700000 0.18500000 0.08400000 4.00953308 1.49295000 1.07778972 + Se 0.24600000 0.22700000 0.47700000 1.95558249 1.83189000 6.12030591 + Se -0.24600000 0.72700000 0.02300000 -2.30639749 5.86689000 0.29510909 + Se -0.24600000 -0.22700000 -0.47700000 -1.95558249 -1.83189000 -6.12030591 + Se 0.24600000 0.27300000 0.97700000 1.60476749 2.20311000 12.53572091 + Se 0.24000000 0.39800000 0.32800000 2.00426536 3.21186000 4.20851224 + Se -0.24000000 0.89800000 0.17200000 -2.35508036 7.24686000 2.20690276 + Se -0.24000000 -0.39800000 -0.32800000 -2.00426536 -3.21186000 -4.20851224 + Se 0.24000000 0.10200000 0.82800000 1.65345036 0.82314000 10.62392724 + Se 0.05000000 0.58000000 0.35200000 0.21852624 4.68060000 4.51645216 + Se -0.05000000 0.08000000 0.14800000 -0.56934124 0.64560000 1.89896284 + Se -0.05000000 -0.58000000 -0.35200000 -0.21852624 -4.68060000 -4.51645216 + Se 0.05000000 -0.08000000 0.85200000 -0.13228876 -0.64560000 10.93186716 + Se 0.15700000 0.83100000 0.41000000 1.17400170 6.70617000 5.26064030 + Se -0.15700000 0.33100000 0.09000000 -1.52481670 2.67117000 1.15477470 + Se -0.15700000 -0.83100000 -0.41000000 -1.17400170 -6.70617000 -5.26064030 + Se 0.15700000 -0.33100000 0.91000000 0.82318670 -2.67117000 11.67605530 + Se 0.14200000 0.84000000 0.59000000 0.90805830 6.77880000 7.57018970 + Se -0.14200000 0.34000000 -0.09000000 -1.25887330 2.74380000 -1.15477470 + Se -0.14200000 -0.84000000 -0.59000000 -0.90805830 -6.77880000 -7.57018970 + Se 0.14200000 -0.34000000 0.09000000 1.25887330 -2.74380000 1.15477470 + Se 0.36800000 0.75400000 0.66000000 2.96300420 6.08478000 8.46834780 + Se -0.36800000 0.25400000 -0.16000000 -3.31381920 2.04978000 -2.05293280 + Se -0.36800000 -0.75400000 -0.66000000 -2.96300420 -6.08478000 -8.46834780 + Se 0.36800000 -0.25400000 0.16000000 3.31381920 -2.04978000 2.05293280 + Se 0.33400000 0.47900000 0.71000000 2.61138270 3.86553000 9.10988930 + Se -0.33400000 0.97900000 -0.21000000 -2.96219770 7.90053000 -2.69447430 + Se -0.33400000 -0.47900000 -0.71000000 -2.61138270 -3.86553000 -9.10988930 + Se 0.33400000 0.02100000 0.21000000 2.96219770 0.16947000 2.69447430 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 2/m - &END - &END + CHECK_SYMMETRY 2/m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_5_bSe - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_7_AgZn.inp b/tests/QS/regtest-sym-4/c_7_AgZn.inp index cb3de38a23..12aa09692b 100644 --- a/tests/QS/regtest-sym-4/c_7_AgZn.inp +++ b/tests/QS/regtest-sym-4/c_7_AgZn.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_7_AgZn + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,34 +17,30 @@ &END DFT &SUBSYS &CELL -#eta AgZn & P(-3) & C_{3i}^1 & #147 & hP9 & B_b - A 3.81800000 -6.61297000 0.00000000 - B 3.81800000 6.61297000 0.00000000 - C 0.00000000 0.00000000 2.81970000 + #eta AgZn & P(-3) & C_{3i}^1 & #147 & hP9 & B_b + A 3.81800000 -6.61297000 0.00000000 + B 3.81800000 6.61297000 0.00000000 + C 0.00000000 0.00000000 2.81970000 &END CELL &COORD - SCALED -Zn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 0.33333330 0.66666670 0.75000000 3.81800000 2.20432377 2.11477500 -Zn 0.66666670 0.33333330 -0.75000000 3.81800000 -2.20432377 -2.11477500 -Ag 0.35000000 0.03200000 0.75000000 1.45847600 -2.10292446 2.11477500 -Ag -0.03200000 0.31800000 0.75000000 1.09194800 2.31453950 2.11477500 -Ag -0.31800000 -0.35000000 0.75000000 -2.55042400 -0.21161504 2.11477500 -Ag -0.35000000 -0.03200000 -0.75000000 -1.45847600 2.10292446 -2.11477500 -Ag 0.03200000 -0.31800000 -0.75000000 -1.09194800 -2.31453950 -2.11477500 -Ag 0.31800000 0.35000000 -0.75000000 2.55042400 0.21161504 -2.11477500 + SCALED + Zn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Zn 0.33333330 0.66666670 0.75000000 3.81800000 2.20432377 2.11477500 + Zn 0.66666670 0.33333330 -0.75000000 3.81800000 -2.20432377 -2.11477500 + Ag 0.35000000 0.03200000 0.75000000 1.45847600 -2.10292446 2.11477500 + Ag -0.03200000 0.31800000 0.75000000 1.09194800 2.31453950 2.11477500 + Ag -0.31800000 -0.35000000 0.75000000 -2.55042400 -0.21161504 2.11477500 + Ag -0.35000000 -0.03200000 -0.75000000 -1.45847600 2.10292446 -2.11477500 + Ag 0.03200000 -0.31800000 -0.75000000 -1.09194800 -2.31453950 -2.11477500 + Ag 0.31800000 0.35000000 -0.75000000 2.55042400 0.21161504 -2.11477500 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY <3> - &END - &END + CHECK_SYMMETRY <3> + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_7_AgZn - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_7_BiI3.inp b/tests/QS/regtest-sym-4/c_7_BiI3.inp index d004b825b4..ee5e333ad7 100644 --- a/tests/QS/regtest-sym-4/c_7_BiI3.inp +++ b/tests/QS/regtest-sym-4/c_7_BiI3.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_7_BiI3 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,33 +17,29 @@ &END DFT &SUBSYS &CELL -#Bi I_3 & R(-3)-C_{2i}^3 (#148) & D0_5 & hR8 & Strukturbericht Vol. II 25 - A 0.00000000 4.32796575 6.89407807 - B -3.74812829 -2.16398287 6.89407807 - C 3.74812829 -2.16398287 6.89407807 + #Bi I_3 & R(-3)-C_{2i}^3 (#148) & D0_5 & hR8 & Strukturbericht Vol. II 25 + A 0.00000000 4.32796575 6.89407807 + B -3.74812829 -2.16398287 6.89407807 + C 3.74812829 -2.16398287 6.89407807 &END CELL &COORD - SCALED -Bi 0.33333333 0.33333333 0.33333333 0.00000000 0.00000000 6.89407800 -Bi -0.33333333 -0.33333333 -0.33333333 0.00000000 0.00000000 -6.89407800 -I -0.24500000 0.42100000 0.08800000 -1.24812672 -2.16181889 1.82003661 -I 0.08800000 -0.24500000 0.42100000 2.49625344 0.00000000 1.82003661 -I 0.42100000 0.08800000 -0.24500000 -1.24812672 2.16181889 1.82003661 -I 0.24500000 -0.42100000 -0.08800000 1.24812672 2.16181889 -1.82003661 -I -0.08800000 0.24500000 -0.42100000 -2.49625344 0.00000000 -1.82003661 -I -0.42100000 -0.08800000 0.24500000 1.24812672 -2.16181889 -1.82003661 + SCALED + Bi 0.33333333 0.33333333 0.33333333 0.00000000 0.00000000 6.89407800 + Bi -0.33333333 -0.33333333 -0.33333333 0.00000000 0.00000000 -6.89407800 + I -0.24500000 0.42100000 0.08800000 -1.24812672 -2.16181889 1.82003661 + I 0.08800000 -0.24500000 0.42100000 2.49625344 0.00000000 1.82003661 + I 0.42100000 0.08800000 -0.24500000 -1.24812672 2.16181889 1.82003661 + I 0.24500000 -0.42100000 -0.08800000 1.24812672 2.16181889 -1.82003661 + I -0.08800000 0.24500000 -0.42100000 -2.49625344 0.00000000 -1.82003661 + I -0.42100000 -0.08800000 0.24500000 1.24812672 -2.16181889 -1.82003661 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY <3> - &END - &END + CHECK_SYMMETRY <3> + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_7_BiI3 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_7_FeTiO3.inp b/tests/QS/regtest-sym-4/c_7_FeTiO3.inp index 9be72aafb5..5d0c4bb926 100644 --- a/tests/QS/regtest-sym-4/c_7_FeTiO3.inp +++ b/tests/QS/regtest-sym-4/c_7_FeTiO3.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_7_FeTiO3 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,35 +17,31 @@ &END DFT &SUBSYS &CELL -#FeTiO_3 & R(-3)-C_{3i}^2 (#148) & hR10 & Wyckoff II, 420-422 - A 0.00000000 2.93707240 4.69500260 - B -2.54357930 -1.46853620 4.69500260 - C 2.54357930 -1.46853620 4.69500260 + #FeTiO_3 & R(-3)-C_{3i}^2 (#148) & hR10 & Wyckoff II, 420-422 + A 0.00000000 2.93707240 4.69500260 + B -2.54357930 -1.46853620 4.69500260 + C 2.54357930 -1.46853620 4.69500260 &END CELL &COORD - SCALED -Fe 0.35800000 0.35800000 0.35800000 0.00000000 0.00000000 5.04243279 -Fe -0.35800000 -0.35800000 -0.35800000 0.00000000 0.00000000 -5.04243279 -Ti 0.14200000 0.14200000 0.14200000 0.00000000 0.00000000 2.00007111 -Ti -0.14200000 -0.14200000 -0.14200000 0.00000000 0.00000000 -2.00007111 -O 0.55500000 -0.04000000 0.23500000 0.69948431 1.34371062 3.52125195 -O 0.23500000 0.55500000 -0.04000000 -1.51342968 -0.06608413 3.52125195 -O -0.04000000 0.23500000 0.55500000 0.81394538 -1.27762649 3.52125195 -O -0.55500000 0.04000000 -0.23500000 -0.69948431 -1.34371062 -3.52125195 -O -0.23500000 -0.55500000 0.04000000 1.51342968 0.06608413 -3.52125195 -O 0.04000000 -0.23500000 -0.55500000 -0.81394538 1.27762649 -3.52125195 + SCALED + Fe 0.35800000 0.35800000 0.35800000 0.00000000 0.00000000 5.04243279 + Fe -0.35800000 -0.35800000 -0.35800000 0.00000000 0.00000000 -5.04243279 + Ti 0.14200000 0.14200000 0.14200000 0.00000000 0.00000000 2.00007111 + Ti -0.14200000 -0.14200000 -0.14200000 0.00000000 0.00000000 -2.00007111 + O 0.55500000 -0.04000000 0.23500000 0.69948431 1.34371062 3.52125195 + O 0.23500000 0.55500000 -0.04000000 -1.51342968 -0.06608413 3.52125195 + O -0.04000000 0.23500000 0.55500000 0.81394538 -1.27762649 3.52125195 + O -0.55500000 0.04000000 -0.23500000 -0.69948431 -1.34371062 -3.52125195 + O -0.23500000 -0.55500000 0.04000000 1.51342968 0.06608413 -3.52125195 + O 0.04000000 -0.23500000 -0.55500000 -0.81394538 1.27762649 -3.52125195 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY <3> - &END - &END + CHECK_SYMMETRY <3> + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_7_FeTiO3 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_7_PdAl.inp b/tests/QS/regtest-sym-4/c_7_PdAl.inp index 8aecbb14ee..c7fa0ac074 100644 --- a/tests/QS/regtest-sym-4/c_7_PdAl.inp +++ b/tests/QS/regtest-sym-4/c_7_PdAl.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT c_7_PdAl + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -5,7 +10,7 @@ &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -13,51 +18,47 @@ &END DFT &SUBSYS &CELL -#PdAl & R(-3) [C^2_{3i}] (#148) & hR26 & Rhombohedral Lattice - A .00000000 9.04072786 1.75033333 - B -7.82950000 -4.52036393 1.75033333 - C 7.82950000 -4.52036393 1.75033333 + #PdAl & R(-3) [C^2_{3i}] (#148) & hR26 & Rhombohedral Lattice + A .00000000 9.04072786 1.75033333 + B -7.82950000 -4.52036393 1.75033333 + C 7.82950000 -4.52036393 1.75033333 &END CELL &COORD - SCALED -Al .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -Pd .50000000 .50000000 .50000000 -.00000000 -.00000000 2.62550000 -Al .09750000 .05400000 .34560000 2.28308220 -.92486646 .87009070 -Al .34560000 .09750000 .05400000 -.34058325 2.43964041 .87009070 -Al .05400000 .34560000 .09750000 -1.94249895 -1.51477395 .87009070 -Al -.09750000 -.05400000 -.34560000 -2.28308220 .92486646 -.87009070 -Al -.34560000 -.09750000 -.05400000 .34058325 -2.43964041 -.87009070 -Al -.05400000 -.34560000 -.09750000 1.94249895 1.51477395 -.87009070 -Pd -.40190000 -.44550000 -.15610000 2.26585730 -.91401759 -1.75645950 -Pd -.15610000 -.40190000 -.44550000 -.34136620 2.41929878 -1.75645950 -Pd -.44550000 -.15610000 -.40190000 -1.92449110 -1.50528119 -1.75645950 -Pd .40190000 .44550000 .15610000 -2.26585730 .91401759 1.75645950 -Pd .15610000 .40190000 .44550000 .34136620 -2.41929878 1.75645950 -Pd .44550000 .15610000 .40190000 1.92449110 1.50528119 1.75645950 -Al -.40060000 -.24640000 .15650000 3.15450555 -3.21533486 -.85853850 -Al .15650000 -.40060000 -.24640000 1.20730890 4.33954937 -.85853850 -Al -.24640000 .15650000 -.40060000 -4.36181445 -1.12421451 -.85853850 -Al .40060000 .24640000 -.15650000 -3.15450555 3.21533486 .85853850 -Al -.15650000 .40060000 .24640000 -1.20730890 -4.33954937 .85853850 -Al .24640000 -.15650000 .40060000 4.36181445 1.12421451 .85853850 -Pd .09860000 .25200000 -.34530000 -4.67656035 1.31316572 .00927677 -Pd -.34530000 .09860000 .25200000 1.20104530 -4.70660293 .00927677 -Pd .25200000 -.34530000 .09860000 3.47551505 3.39343720 .00927677 -Pd -.09860000 -.25200000 .34530000 4.67656035 -1.31316572 -.00927677 -Pd .34530000 -.09860000 -.25200000 -1.20104530 4.70660293 -.00927677 -Pd -.25200000 .34530000 -.09860000 -3.47551505 -3.39343720 -.00927677 + SCALED + Al .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 + Pd .50000000 .50000000 .50000000 -.00000000 -.00000000 2.62550000 + Al .09750000 .05400000 .34560000 2.28308220 -.92486646 .87009070 + Al .34560000 .09750000 .05400000 -.34058325 2.43964041 .87009070 + Al .05400000 .34560000 .09750000 -1.94249895 -1.51477395 .87009070 + Al -.09750000 -.05400000 -.34560000 -2.28308220 .92486646 -.87009070 + Al -.34560000 -.09750000 -.05400000 .34058325 -2.43964041 -.87009070 + Al -.05400000 -.34560000 -.09750000 1.94249895 1.51477395 -.87009070 + Pd -.40190000 -.44550000 -.15610000 2.26585730 -.91401759 -1.75645950 + Pd -.15610000 -.40190000 -.44550000 -.34136620 2.41929878 -1.75645950 + Pd -.44550000 -.15610000 -.40190000 -1.92449110 -1.50528119 -1.75645950 + Pd .40190000 .44550000 .15610000 -2.26585730 .91401759 1.75645950 + Pd .15610000 .40190000 .44550000 .34136620 -2.41929878 1.75645950 + Pd .44550000 .15610000 .40190000 1.92449110 1.50528119 1.75645950 + Al -.40060000 -.24640000 .15650000 3.15450555 -3.21533486 -.85853850 + Al .15650000 -.40060000 -.24640000 1.20730890 4.33954937 -.85853850 + Al -.24640000 .15650000 -.40060000 -4.36181445 -1.12421451 -.85853850 + Al .40060000 .24640000 -.15650000 -3.15450555 3.21533486 .85853850 + Al -.15650000 .40060000 .24640000 -1.20730890 -4.33954937 .85853850 + Al .24640000 -.15650000 .40060000 4.36181445 1.12421451 .85853850 + Pd .09860000 .25200000 -.34530000 -4.67656035 1.31316572 .00927677 + Pd -.34530000 .09860000 .25200000 1.20104530 -4.70660293 .00927677 + Pd .25200000 -.34530000 .09860000 3.47551505 3.39343720 .00927677 + Pd -.09860000 -.25200000 .34530000 4.67656035 -1.31316572 -.00927677 + Pd .34530000 -.09860000 -.25200000 -1.20104530 4.70660293 -.00927677 + Pd -.25200000 .34530000 -.09860000 -3.47551505 -3.39343720 -.00927677 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY <3> - &END - &END + CHECK_SYMMETRY <3> + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_7_PdAl - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_7_cubane.inp b/tests/QS/regtest-sym-4/c_7_cubane.inp index cbf18b0ccf..183784bfe4 100644 --- a/tests/QS/regtest-sym-4/c_7_cubane.inp +++ b/tests/QS/regtest-sym-4/c_7_cubane.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_7_cubane + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,41 +17,37 @@ &END DFT &SUBSYS &CELL -#C_8 H_8 & R(-3)-C_{2i}^3 (#148) & cubane & hR16 & Fleischer, J. Am. Chem. Soc. 86, 3889 (1964) - A 0.00000000 3.63565232 3.91121876 - B -3.14856727 -1.81782616 3.91121876 - C 3.14856727 -1.81782616 3.91121876 + #C_8 H_8 & R(-3)-C_{2i}^3 (#148) & cubane & hR16 & Fleischer, J. Am. Chem. Soc. 86, 3889 (1964) + A 0.00000000 3.63565232 3.91121876 + B -3.14856727 -1.81782616 3.91121876 + C 3.14856727 -1.81782616 3.91121876 &END CELL &COORD - SCALED -C 0.11546000 0.11546000 0.11546000 0.00000000 0.00000000 1.35476795 -C -0.11546000 -0.11546000 -0.11546000 0.00000000 0.00000000 -1.35476795 -H 0.21000000 0.21000000 0.21000000 0.00000000 0.00000000 2.46406782 -H -0.21000000 -0.21000000 -0.21000000 0.00000000 0.00000000 -2.46406782 -C -0.18711000 0.19519000 0.10706000 -0.27748323 -1.22970486 0.45033773 -C 0.10706000 -0.18711000 0.19519000 1.20369727 0.37454490 0.45033773 -C 0.19519000 0.10706000 -0.18711000 -0.92621403 0.85515996 0.45033773 -C 0.18711000 -0.19519000 -0.10706000 0.27748323 1.22970486 -0.45033773 -C -0.10706000 0.18711000 -0.19519000 -1.20369727 -0.37454490 -0.45033773 -C -0.19519000 -0.10706000 0.18711000 0.92621403 -0.85515996 -0.45033773 -H -0.32460000 0.34680000 0.18480000 -0.51006790 -2.14648913 0.80962228 -H 0.18480000 -0.32460000 0.34680000 2.11394807 0.63151281 0.80962228 -H 0.34680000 0.18480000 -0.32460000 -1.60388017 1.51497632 0.80962228 -H 0.32460000 -0.34680000 -0.18480000 0.51006790 2.14648913 -0.80962228 -H -0.18480000 0.32460000 -0.34680000 -2.11394807 -0.63151281 -0.80962228 -H -0.34680000 -0.18480000 0.32460000 1.60388017 -1.51497632 -0.80962228 + SCALED + C 0.11546000 0.11546000 0.11546000 0.00000000 0.00000000 1.35476795 + C -0.11546000 -0.11546000 -0.11546000 0.00000000 0.00000000 -1.35476795 + H 0.21000000 0.21000000 0.21000000 0.00000000 0.00000000 2.46406782 + H -0.21000000 -0.21000000 -0.21000000 0.00000000 0.00000000 -2.46406782 + C -0.18711000 0.19519000 0.10706000 -0.27748323 -1.22970486 0.45033773 + C 0.10706000 -0.18711000 0.19519000 1.20369727 0.37454490 0.45033773 + C 0.19519000 0.10706000 -0.18711000 -0.92621403 0.85515996 0.45033773 + C 0.18711000 -0.19519000 -0.10706000 0.27748323 1.22970486 -0.45033773 + C -0.10706000 0.18711000 -0.19519000 -1.20369727 -0.37454490 -0.45033773 + C -0.19519000 -0.10706000 0.18711000 0.92621403 -0.85515996 -0.45033773 + H -0.32460000 0.34680000 0.18480000 -0.51006790 -2.14648913 0.80962228 + H 0.18480000 -0.32460000 0.34680000 2.11394807 0.63151281 0.80962228 + H 0.34680000 0.18480000 -0.32460000 -1.60388017 1.51497632 0.80962228 + H 0.32460000 -0.34680000 -0.18480000 0.51006790 2.14648913 -0.80962228 + H -0.18480000 0.32460000 -0.34680000 -2.11394807 -0.63151281 -0.80962228 + H -0.34680000 -0.18480000 0.32460000 1.60388017 -1.51497632 -0.80962228 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY <3> - &END - &END + CHECK_SYMMETRY <3> + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_7_cubane - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-4/c_8_AlF3.inp b/tests/QS/regtest-sym-4/c_8_AlF3.inp index 161cd1ee0c..a9af0128dc 100644 --- a/tests/QS/regtest-sym-4/c_8_AlF3.inp +++ b/tests/QS/regtest-sym-4/c_8_AlF3.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_8_AlF3 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,33 +17,29 @@ &END DFT &SUBSYS &CELL -#Al F_3 & R32-D_3^7 #155 & hR8 & D0_{14} & Strukturbericht III, pp. 40-1 - A 2.45791437 -1.41907753 4.15159209 - B 0.00000000 2.83815505 4.15159209 - C -2.45791437 -1.41907753 4.15159209 + #Al F_3 & R32-D_3^7 #155 & hR8 & D0_{14} & Strukturbericht III, pp. 40-1 + A 2.45791437 -1.41907753 4.15159209 + B 0.00000000 2.83815505 4.15159209 + C -2.45791437 -1.41907753 4.15159209 &END CELL &COORD - SCALED -Al 0.23700000 0.23700000 0.23700000 0.00000000 0.00000000 2.95178198 -Al -0.23700000 -0.23700000 -0.23700000 0.00000000 0.00000000 -2.95178198 -F 0.00000000 0.43000000 -0.43000000 1.05690318 1.83061001 0.00000000 -F -0.43000000 0.00000000 0.43000000 -2.11380636 0.00000000 0.00000000 -F 0.43000000 -0.43000000 0.00000000 1.05690318 -1.83061001 0.00000000 -F 0.50000000 0.07000000 -0.07000000 1.40101119 -0.41153248 2.07579605 -F -0.07000000 0.50000000 0.07000000 -0.34410801 1.41907753 2.07579605 -F 0.07000000 -0.07000000 0.50000000 -1.05690318 -1.00754504 2.07579605 + SCALED + Al 0.23700000 0.23700000 0.23700000 0.00000000 0.00000000 2.95178198 + Al -0.23700000 -0.23700000 -0.23700000 0.00000000 0.00000000 -2.95178198 + F 0.00000000 0.43000000 -0.43000000 1.05690318 1.83061001 0.00000000 + F -0.43000000 0.00000000 0.43000000 -2.11380636 0.00000000 0.00000000 + F 0.43000000 -0.43000000 0.00000000 1.05690318 -1.83061001 0.00000000 + F 0.50000000 0.07000000 -0.07000000 1.40101119 -0.41153248 2.07579605 + F -0.07000000 0.50000000 0.07000000 -0.34410801 1.41907753 2.07579605 + F 0.07000000 -0.07000000 0.50000000 -1.05690318 -1.00754504 2.07579605 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 32 - &END - &END + CHECK_SYMMETRY 32 + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_8_AlF3 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_C1.inp b/tests/QS/regtest-sym-5/G_C1.inp index d194d3f75a..31c3515313 100644 --- a/tests/QS/regtest-sym-5/G_C1.inp +++ b/tests/QS/regtest-sym-5/G_C1.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_C1 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,21 +21,17 @@ PERIODIC NONE &END CELL &COORD -H 0 0 0 -He 1 0 0 -Li 0 1 0 -Be 0 0 1 + H 0 0 0 + He 1 0 0 + Li 0 1 0 + Be 0 0 1 &END COORD &PRINT &SYMMETRY - MOLECULE ALL CHECK_SYMMETRY C1 - &END - &END + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_C1 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_C2.inp b/tests/QS/regtest-sym-5/G_C2.inp index 78b1bb0e3b..c56532d1ee 100644 --- a/tests/QS/regtest-sym-5/G_C2.inp +++ b/tests/QS/regtest-sym-5/G_C2.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_C2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,22 +21,18 @@ PERIODIC NONE &END CELL &COORD -C 0 0 0 -H 1 0 1 -H 1 0.1 1 -H -1 0 1 -H -1 -0.1 1 + C 0 0 0 + H 1 0 1 + H 1 0.1 1 + H -1 0 1 + H -1 -0.1 1 &END COORD &PRINT &SYMMETRY - MOLECULE ALL CHECK_SYMMETRY C2 - &END - &END + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_C2 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_C2h.inp b/tests/QS/regtest-sym-5/G_C2h.inp index 3565db81cb..9ab61b0a8b 100644 --- a/tests/QS/regtest-sym-5/G_C2h.inp +++ b/tests/QS/regtest-sym-5/G_C2h.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_C2h + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,21 +21,17 @@ PERIODIC NONE &END CELL &COORD -H 1 0 1 -H 1 0.1 1 -H -1 0 1 -H -1 -0.1 1 + H 1 0 1 + H 1 0.1 1 + H -1 0 1 + H -1 -0.1 1 &END COORD &PRINT &SYMMETRY - MOLECULE ALL CHECK_SYMMETRY C2h - &END - &END + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_C2h - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_C2v.inp b/tests/QS/regtest-sym-5/G_C2v.inp index e435dd8470..d41b234857 100644 --- a/tests/QS/regtest-sym-5/G_C2v.inp +++ b/tests/QS/regtest-sym-5/G_C2v.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_C2v + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,20 +21,16 @@ PERIODIC NONE &END CELL &COORD -O 1 2 3 -H 2 2 3 -H 1 3 3 + O 1 2 3 + H 2 2 3 + H 1 3 3 &END COORD &PRINT &SYMMETRY - MOLECULE ALL CHECK_SYMMETRY C2v - &END - &END + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_C2v - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_C3.inp b/tests/QS/regtest-sym-5/G_C3.inp index b56d5324b4..2dd8c0f1a1 100644 --- a/tests/QS/regtest-sym-5/G_C3.inp +++ b/tests/QS/regtest-sym-5/G_C3.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_C3 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,24 +21,20 @@ PERIODIC NONE &END CELL &COORD -N 0 0 0 -H 1 0 1 -He 0.995037 0.099504 1 -H -0.500000 -0.866025 1 -He -0.411346 -0.911479 1 -H -0.500000 0.866025 1 -He -0.583691 0.811976 1 + N 0 0 0 + H 1 0 1 + He 0.995037 0.099504 1 + H -0.500000 -0.866025 1 + He -0.411346 -0.911479 1 + H -0.500000 0.866025 1 + He -0.583691 0.811976 1 &END COORD &PRINT &SYMMETRY - MOLECULE ALL CHECK_SYMMETRY C3 - &END - &END + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_C3 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_C3h.inp b/tests/QS/regtest-sym-5/G_C3h.inp index a635ffb138..3aea829489 100644 --- a/tests/QS/regtest-sym-5/G_C3h.inp +++ b/tests/QS/regtest-sym-5/G_C3h.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_C3h + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,25 +21,21 @@ PERIODIC NONE &END CELL &COORD -C 0 0 0 -C 0 0 2 -Be 1 0 1 -He 0.995037 0.099504 1 -Be -0.500000 -0.866025 1 -He -0.411346 -0.911479 1 -Be -0.500000 0.866025 1 -He -0.583691 0.811976 1 + C 0 0 0 + C 0 0 2 + Be 1 0 1 + He 0.995037 0.099504 1 + Be -0.500000 -0.866025 1 + He -0.411346 -0.911479 1 + Be -0.500000 0.866025 1 + He -0.583691 0.811976 1 &END COORD &PRINT &SYMMETRY - MOLECULE ALL CHECK_SYMMETRY C3h - &END - &END + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_C3h - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_C3v.inp b/tests/QS/regtest-sym-5/G_C3v.inp index fd7fc4eccc..84e2079a85 100644 --- a/tests/QS/regtest-sym-5/G_C3v.inp +++ b/tests/QS/regtest-sym-5/G_C3v.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_C3v + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,21 +21,17 @@ PERIODIC NONE &END CELL &COORD -N 0 0 0 -H 1 0 1 -H -0.500000 -0.866025 1 -H -0.500000 0.866025 1 + N 0 0 0 + H 1 0 1 + H -0.500000 -0.866025 1 + H -0.500000 0.866025 1 &END COORD &PRINT &SYMMETRY - MOLECULE ALL CHECK_SYMMETRY C3v - &END - &END + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_C3v - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_C4.inp b/tests/QS/regtest-sym-5/G_C4.inp index 1581d707b8..77c96d55ac 100644 --- a/tests/QS/regtest-sym-5/G_C4.inp +++ b/tests/QS/regtest-sym-5/G_C4.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_C4 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,26 +21,22 @@ PERIODIC NONE &END CELL &COORD -C 0 0 0 -H 1 0 1 -H 1 0.1 1 -H -1 0 1 -H -1 -0.1 1 -H 0 1 1 -H -0.1 1 1 -H 0 -1 1 -H 0.1 -1 1 + C 0 0 0 + H 1 0 1 + H 1 0.1 1 + H -1 0 1 + H -1 -0.1 1 + H 0 1 1 + H -0.1 1 1 + H 0 -1 1 + H 0.1 -1 1 &END COORD &PRINT &SYMMETRY - MOLECULE ALL CHECK_SYMMETRY C4 - &END - &END + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_C4 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_C4h.inp b/tests/QS/regtest-sym-5/G_C4h.inp index 60ac1ff225..573c95b4a5 100644 --- a/tests/QS/regtest-sym-5/G_C4h.inp +++ b/tests/QS/regtest-sym-5/G_C4h.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_C4h + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,25 +21,21 @@ PERIODIC NONE &END CELL &COORD -C 1.00000000000 1.00000000000 0.00000000000 -C 1.00000000000 -1.00000000000 0.00000000000 -C -1.00000000000 1.00000000000 0.00000000000 -C -1.00000000000 -1.00000000000 0.00000000000 -C 1.00000000000 1.10000000000 0.00000000000 -C 1.10000000000 -1.00000000000 0.00000000000 -C -1.10000000000 1.00000000000 0.00000000000 -C -1.00000000000 -1.10000000000 0.00000000000 + C 1.00000000000 1.00000000000 0.00000000000 + C 1.00000000000 -1.00000000000 0.00000000000 + C -1.00000000000 1.00000000000 0.00000000000 + C -1.00000000000 -1.00000000000 0.00000000000 + C 1.00000000000 1.10000000000 0.00000000000 + C 1.10000000000 -1.00000000000 0.00000000000 + C -1.10000000000 1.00000000000 0.00000000000 + C -1.00000000000 -1.10000000000 0.00000000000 &END COORD &PRINT &SYMMETRY - MOLECULE ALL CHECK_SYMMETRY C4h - &END - &END + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_C4h - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_C4v.inp b/tests/QS/regtest-sym-5/G_C4v.inp index 34d83a29bb..b6e364c22e 100644 --- a/tests/QS/regtest-sym-5/G_C4v.inp +++ b/tests/QS/regtest-sym-5/G_C4v.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_C4v + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,22 +21,18 @@ PERIODIC NONE &END CELL &COORD -C 0 0 0 -H 1 0 1 -H -1 0 1 -H 0 1 1 -H 0 -1 1 + C 0 0 0 + H 1 0 1 + H -1 0 1 + H 0 1 1 + H 0 -1 1 &END COORD &PRINT &SYMMETRY - MOLECULE ALL CHECK_SYMMETRY C4v - &END - &END + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_C4v - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_C5.inp b/tests/QS/regtest-sym-5/G_C5.inp index f47eb477ce..c08ee993bd 100644 --- a/tests/QS/regtest-sym-5/G_C5.inp +++ b/tests/QS/regtest-sym-5/G_C5.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_C5 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,28 +21,24 @@ PERIODIC NONE &END CELL &COORD -C 0. 0. 5. -C 0. 1. 0. -C 0.9510565162951535 0.30901699437494745 0. -C 0.5877852522924732 -0.8090169943749473 0. -C -0.587785252292473 -0.8090169943749475 0. -C -0.9510565162951536 0.30901699437494723 0. -C 0.34729635533386066 1.969615506024416 0. -C 1.9805361374831407 0.27834620192013093 0. -C 0.8767422935781554 -1.7975880925983336 0. -C -1.4386796006773017 -1.389316740917995 0. -C -1.7658951857178542 0.9389431255717808 0. + C 0. 0. 5. + C 0. 1. 0. + C 0.9510565162951535 0.30901699437494745 0. + C 0.5877852522924732 -0.8090169943749473 0. + C -0.587785252292473 -0.8090169943749475 0. + C -0.9510565162951536 0.30901699437494723 0. + C 0.34729635533386066 1.969615506024416 0. + C 1.9805361374831407 0.27834620192013093 0. + C 0.8767422935781554 -1.7975880925983336 0. + C -1.4386796006773017 -1.389316740917995 0. + C -1.7658951857178542 0.9389431255717808 0. &END COORD &PRINT &SYMMETRY - MOLECULE ALL CHECK_SYMMETRY C5 - &END - &END + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_C5 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_C5h.inp b/tests/QS/regtest-sym-5/G_C5h.inp index 44f23f296f..2c76b4aeb2 100644 --- a/tests/QS/regtest-sym-5/G_C5h.inp +++ b/tests/QS/regtest-sym-5/G_C5h.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_C5h + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,27 +21,23 @@ PERIODIC NONE &END CELL &COORD -C 0. 1. 0. -C 0.9510565162951535 0.30901699437494745 0. -C 0.5877852522924732 -0.8090169943749473 0. -C -0.587785252292473 -0.8090169943749475 0. -C -0.9510565162951536 0.30901699437494723 0. -C 0.34729635533386066 1.969615506024416 0. -C 1.9805361374831407 0.27834620192013093 0. -C 0.8767422935781554 -1.7975880925983336 0. -C -1.4386796006773017 -1.389316740917995 0. -C -1.7658951857178542 0.9389431255717808 0. + C 0. 1. 0. + C 0.9510565162951535 0.30901699437494745 0. + C 0.5877852522924732 -0.8090169943749473 0. + C -0.587785252292473 -0.8090169943749475 0. + C -0.9510565162951536 0.30901699437494723 0. + C 0.34729635533386066 1.969615506024416 0. + C 1.9805361374831407 0.27834620192013093 0. + C 0.8767422935781554 -1.7975880925983336 0. + C -1.4386796006773017 -1.389316740917995 0. + C -1.7658951857178542 0.9389431255717808 0. &END COORD &PRINT &SYMMETRY - MOLECULE ALL CHECK_SYMMETRY C5h - &END - &END + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_C5h - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_C5v.inp b/tests/QS/regtest-sym-5/G_C5v.inp index b88103cca4..7102926806 100644 --- a/tests/QS/regtest-sym-5/G_C5v.inp +++ b/tests/QS/regtest-sym-5/G_C5v.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_C5v + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,23 +21,19 @@ PERIODIC NONE &END CELL &COORD -N 0.00000000000000000 0.0000000000000000 0.00000000000000000 -H 1.00000000000000000 0.0000000000000000 1.00000000000000000 -H 0.30901699437494745 0.9510565162951535 1.00000000000000000 -H -0.8090169943749473 0.5877852522924732 1.0000000000000000000 -H -0.8090169943749473 -0.5877852522924732 1.0000000000000000000 -H 0.30901699437494745 -0.9510565162951535 1.00000000000000000 + N 0.00000000000000000 0.0000000000000000 0.00000000000000000 + H 1.00000000000000000 0.0000000000000000 1.00000000000000000 + H 0.30901699437494745 0.9510565162951535 1.00000000000000000 + H -0.8090169943749473 0.5877852522924732 1.0000000000000000000 + H -0.8090169943749473 -0.5877852522924732 1.0000000000000000000 + H 0.30901699437494745 -0.9510565162951535 1.00000000000000000 &END COORD &PRINT &SYMMETRY - MOLECULE - CHECK_SYMMETRY C5v ALL - &END - &END + CHECK_SYMMETRY C5v + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_C5v - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_C6.inp b/tests/QS/regtest-sym-5/G_C6.inp index 14ebf0cafe..7a1c8e4342 100644 --- a/tests/QS/regtest-sym-5/G_C6.inp +++ b/tests/QS/regtest-sym-5/G_C6.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_C6 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,30 +21,26 @@ PERIODIC NONE &END CELL &COORD -C 0. 0. 5. -C 0. 1. 0. -C 0.8660254037844386 0.500000000000000 0. -C 0.8660254037844387 -0.50000000000000 0. -C 1.2246467991473532E-16 -1. 0. -C -0.8660254037844385 -0.50000000000000 0. -C -0.866025403784439 0.500000000000000 0. -C 0.34729635533386066 1.969615506024416 0. -C 1.8793852415718166 0.6840402866513376 0. -C 1.5320888862379567 -1.285575219373078 0. -C -0.34729635533386005 -1.9696155060244163 0. -C -1.8793852415718164 -0.6840402866513388 0. -C -1.5320888862379574 1.2855752193730772 0. + C 0. 0. 5. + C 0. 1. 0. + C 0.8660254037844386 0.500000000000000 0. + C 0.8660254037844387 -0.50000000000000 0. + C 1.2246467991473532E-16 -1. 0. + C -0.8660254037844385 -0.50000000000000 0. + C -0.866025403784439 0.500000000000000 0. + C 0.34729635533386066 1.969615506024416 0. + C 1.8793852415718166 0.6840402866513376 0. + C 1.5320888862379567 -1.285575219373078 0. + C -0.34729635533386005 -1.9696155060244163 0. + C -1.8793852415718164 -0.6840402866513388 0. + C -1.5320888862379574 1.2855752193730772 0. &END COORD &PRINT &SYMMETRY - MOLECULE ALL CHECK_SYMMETRY C6 - &END - &END + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_C6 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_C6h.inp b/tests/QS/regtest-sym-5/G_C6h.inp index 46baec359f..cd005ea6de 100644 --- a/tests/QS/regtest-sym-5/G_C6h.inp +++ b/tests/QS/regtest-sym-5/G_C6h.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_C6h + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,29 +21,25 @@ PERIODIC NONE &END CELL &COORD -H 0. 1. 0. -H 0.8660254037844386 0.5000000000000001 0. -H 0.8660254037844387 -0.4999999999999998 0. -H 1.2246467991473532E-16 -1. 0. -H -0.8660254037844385 -0.5000000000000004 0. -H -0.866025403784439 0.49999999999999933 0. -H 0.19101299543362338 1.0832885283134288 0. -H 1.0336618828644992 0.37622215765823575 0. -H 0.8426488874308763 -0.707066370655193 0. -H -0.19101299543362305 -1.083288528313429 0. -H -1.033661882864499 -0.37622215765823636 0. -H -0.8426488874308766 0.7070663706551925 0. + H 0. 1. 0. + H 0.8660254037844386 0.5000000000000001 0. + H 0.8660254037844387 -0.4999999999999998 0. + H 1.2246467991473532E-16 -1. 0. + H -0.8660254037844385 -0.5000000000000004 0. + H -0.866025403784439 0.49999999999999933 0. + H 0.19101299543362338 1.0832885283134288 0. + H 1.0336618828644992 0.37622215765823575 0. + H 0.8426488874308763 -0.707066370655193 0. + H -0.19101299543362305 -1.083288528313429 0. + H -1.033661882864499 -0.37622215765823636 0. + H -0.8426488874308766 0.7070663706551925 0. &END COORD &PRINT &SYMMETRY - MOLECULE ALL CHECK_SYMMETRY C6h - &END - &END + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_C6h - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_C6v.inp b/tests/QS/regtest-sym-5/G_C6v.inp index f995c33b72..26d190eb82 100644 --- a/tests/QS/regtest-sym-5/G_C6v.inp +++ b/tests/QS/regtest-sym-5/G_C6v.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_C6v + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,24 +21,20 @@ PERIODIC NONE &END CELL &COORD -C 0 0 0 -H 0.0000 1.0000 1 -H 0.8660 0.5000 1 -H 0.8660 -0.5000 1 -H 0.0000 -1.0000 1 -H -0.8660 -0.5000 1 -H -0.8660 0.5000 1 + C 0 0 0 + H 0.0000 1.0000 1 + H 0.8660 0.5000 1 + H 0.8660 -0.5000 1 + H 0.0000 -1.0000 1 + H -0.8660 -0.5000 1 + H -0.8660 0.5000 1 &END COORD &PRINT &SYMMETRY - MOLECULE - CHECK_SYMMETRY C6v ALL - &END - &END + CHECK_SYMMETRY C6v + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_C6v - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_C7.inp b/tests/QS/regtest-sym-5/G_C7.inp index 5aac437722..f80fcf155a 100644 --- a/tests/QS/regtest-sym-5/G_C7.inp +++ b/tests/QS/regtest-sym-5/G_C7.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_C7 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,32 +21,28 @@ PERIODIC NONE &END CELL &COORD -N 0 0 0 -H 0.00000 1.00000 1 -He 0.09950 0.99504 1 -H 0.78183 0.62349 1 -He 0.83999 0.54260 1 -H 0.97493 -0.22252 1 -He 0.94795 -0.31843 1 -H 0.43388 -0.90097 1 -He 0.34208 -0.93967 1 -H -0.43388 -0.90097 1 -He -0.52138 -0.85332 1 -H -0.97493 -0.22252 1 -He -0.99223 -0.12441 1 -H -0.78183 0.62349 1 -He -0.71591 0.69819 1 + N 0 0 0 + H 0.00000 1.00000 1 + He 0.09950 0.99504 1 + H 0.78183 0.62349 1 + He 0.83999 0.54260 1 + H 0.97493 -0.22252 1 + He 0.94795 -0.31843 1 + H 0.43388 -0.90097 1 + He 0.34208 -0.93967 1 + H -0.43388 -0.90097 1 + He -0.52138 -0.85332 1 + H -0.97493 -0.22252 1 + He -0.99223 -0.12441 1 + H -0.78183 0.62349 1 + He -0.71591 0.69819 1 &END COORD &PRINT &SYMMETRY - MOLECULE ALL CHECK_SYMMETRY C7 - &END - &END + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_C7 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_C7h.inp b/tests/QS/regtest-sym-5/G_C7h.inp index 5d4c8ac776..60cb6b2107 100644 --- a/tests/QS/regtest-sym-5/G_C7h.inp +++ b/tests/QS/regtest-sym-5/G_C7h.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_C7h + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,31 +21,27 @@ PERIODIC NONE &END CELL &COORD -Be 0.00000 1.00000 1 -He 0.09950 0.99504 1 -Be 0.78183 0.62349 1 -He 0.83999 0.54260 1 -Be 0.97493 -0.22252 1 -He 0.94795 -0.31843 1 -Be 0.43388 -0.90097 1 -He 0.34208 -0.93967 1 -Be -0.43388 -0.90097 1 -He -0.52138 -0.85332 1 -Be -0.97493 -0.22252 1 -He -0.99223 -0.12441 1 -Be -0.78183 0.62349 1 -He -0.71591 0.69819 1 + Be 0.00000 1.00000 1 + He 0.09950 0.99504 1 + Be 0.78183 0.62349 1 + He 0.83999 0.54260 1 + Be 0.97493 -0.22252 1 + He 0.94795 -0.31843 1 + Be 0.43388 -0.90097 1 + He 0.34208 -0.93967 1 + Be -0.43388 -0.90097 1 + He -0.52138 -0.85332 1 + Be -0.97493 -0.22252 1 + He -0.99223 -0.12441 1 + Be -0.78183 0.62349 1 + He -0.71591 0.69819 1 &END COORD &PRINT &SYMMETRY - MOLECULE ALL CHECK_SYMMETRY C7h - &END - &END + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_C7h - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_C7v.inp b/tests/QS/regtest-sym-5/G_C7v.inp index acafaa9077..926173c397 100644 --- a/tests/QS/regtest-sym-5/G_C7v.inp +++ b/tests/QS/regtest-sym-5/G_C7v.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_C7v + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,25 +21,21 @@ PERIODIC NONE &END CELL &COORD -N 0 0 0 -H 0.00000 1.00000 1 -H 0.78183 0.62349 1 -H 0.97493 -0.22252 1 -H 0.43388 -0.90097 1 -H -0.43388 -0.90097 1 -H -0.97493 -0.22252 1 -H -0.78183 0.62349 1 + N 0 0 0 + H 0.00000 1.00000 1 + H 0.78183 0.62349 1 + H 0.97493 -0.22252 1 + H 0.43388 -0.90097 1 + H -0.43388 -0.90097 1 + H -0.97493 -0.22252 1 + H -0.78183 0.62349 1 &END COORD &PRINT &SYMMETRY - MOLECULE ALL CHECK_SYMMETRY C7v - &END - &END + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_C7v - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_C8.inp b/tests/QS/regtest-sym-5/G_C8.inp index 607569b42f..7bc75739e2 100644 --- a/tests/QS/regtest-sym-5/G_C8.inp +++ b/tests/QS/regtest-sym-5/G_C8.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_C8 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,34 +21,30 @@ PERIODIC NONE &END CELL &COORD -C 0 0 0 -H 0.00000 1.00000 1 -He 0.09950 0.99504 1 -H 0.70711 0.70711 1 -He 0.77396 0.63324 1 -H 1.00000 0.00000 1 -He 0.99504 -0.09950 1 -H 0.70711 -0.70711 1 -He 0.63324 -0.77396 1 -H 0.00000 -1.00000 1 -He -0.09950 -0.99504 1 -H -0.70711 -0.70711 1 -He -0.77396 -0.63324 1 -H -1.00000 0.00000 1 -He -0.99504 0.09950 1 -H -0.70711 0.70711 1 -He -0.63324 0.77396 1 + C 0 0 0 + H 0.00000 1.00000 1 + He 0.09950 0.99504 1 + H 0.70711 0.70711 1 + He 0.77396 0.63324 1 + H 1.00000 0.00000 1 + He 0.99504 -0.09950 1 + H 0.70711 -0.70711 1 + He 0.63324 -0.77396 1 + H 0.00000 -1.00000 1 + He -0.09950 -0.99504 1 + H -0.70711 -0.70711 1 + He -0.77396 -0.63324 1 + H -1.00000 0.00000 1 + He -0.99504 0.09950 1 + H -0.70711 0.70711 1 + He -0.63324 0.77396 1 &END COORD &PRINT &SYMMETRY - MOLECULE ALL CHECK_SYMMETRY C8 - &END - &END + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_C8 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_C8h.inp b/tests/QS/regtest-sym-5/G_C8h.inp index b83a8b3777..72326830ae 100644 --- a/tests/QS/regtest-sym-5/G_C8h.inp +++ b/tests/QS/regtest-sym-5/G_C8h.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_C8h + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,35 +21,31 @@ PERIODIC NONE &END CELL &COORD -C 0 0 0 -H 0.00000 1.00000 1 -He 0.09950 0.99504 1 -H 0.70711 0.70711 1 -He 0.77396 0.63324 1 -H 1.00000 0.00000 1 -He 0.99504 -0.09950 1 -H 0.70711 -0.70711 1 -He 0.63324 -0.77396 1 -H 0.00000 -1.00000 1 -He -0.09950 -0.99504 1 -H -0.70711 -0.70711 1 -He -0.77396 -0.63324 1 -H -1.00000 0.00000 1 -He -0.99504 0.09950 1 -H -0.70711 0.70711 1 -He -0.63324 0.77396 1 -C 0 0 2 + C 0 0 0 + H 0.00000 1.00000 1 + He 0.09950 0.99504 1 + H 0.70711 0.70711 1 + He 0.77396 0.63324 1 + H 1.00000 0.00000 1 + He 0.99504 -0.09950 1 + H 0.70711 -0.70711 1 + He 0.63324 -0.77396 1 + H 0.00000 -1.00000 1 + He -0.09950 -0.99504 1 + H -0.70711 -0.70711 1 + He -0.77396 -0.63324 1 + H -1.00000 0.00000 1 + He -0.99504 0.09950 1 + H -0.70711 0.70711 1 + He -0.63324 0.77396 1 + C 0 0 2 &END COORD &PRINT &SYMMETRY - MOLECULE ALL CHECK_SYMMETRY C8h - &END - &END + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_C8h - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_C8v.inp b/tests/QS/regtest-sym-5/G_C8v.inp index ee85df6d4e..3da4bb2511 100644 --- a/tests/QS/regtest-sym-5/G_C8v.inp +++ b/tests/QS/regtest-sym-5/G_C8v.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_C8v + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,26 +21,22 @@ PERIODIC NONE &END CELL &COORD -C 0 0 0 -H 0.00000 1.00000 1 -H 0.70711 0.70711 1 -H 1.00000 0.00000 1 -H 0.70711 -0.70711 1 -H 0.00000 -1.00000 1 -H -0.70711 -0.70711 1 -H -1.00000 0.00000 1 -H -0.70711 0.70711 1 + C 0 0 0 + H 0.00000 1.00000 1 + H 0.70711 0.70711 1 + H 1.00000 0.00000 1 + H 0.70711 -0.70711 1 + H 0.00000 -1.00000 1 + H -0.70711 -0.70711 1 + H -1.00000 0.00000 1 + H -0.70711 0.70711 1 &END COORD &PRINT &SYMMETRY - MOLECULE ALL CHECK_SYMMETRY C8v - &END - &END + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_C8v - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_Ci.inp b/tests/QS/regtest-sym-5/G_Ci.inp index 240976f9ed..bd0b00bdad 100644 --- a/tests/QS/regtest-sym-5/G_Ci.inp +++ b/tests/QS/regtest-sym-5/G_Ci.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_Ci + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,23 +21,19 @@ PERIODIC NONE &END CELL &COORD -C 1 0 0 -C -1 0 0 -N .5 1 .2 -N -.5 -1 -.2 -O 0 0 1 -O 0 0 -1 + C 1 0 0 + C -1 0 0 + N .5 1 .2 + N -.5 -1 -.2 + O 0 0 1 + O 0 0 -1 &END COORD &PRINT &SYMMETRY - MOLECULE ALL CHECK_SYMMETRY Ci - &END - &END + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_Ci - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_Cinfv.inp b/tests/QS/regtest-sym-5/G_Cinfv.inp index 18a5e466af..1893cfeffd 100644 --- a/tests/QS/regtest-sym-5/G_Cinfv.inp +++ b/tests/QS/regtest-sym-5/G_Cinfv.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_Cinfv + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,19 +21,15 @@ PERIODIC NONE &END CELL &COORD -C 0 0 0 -O 1 1 1 + C 0 0 0 + O 1 1 1 &END COORD &PRINT &SYMMETRY - MOLECULE ALL CHECK_SYMMETRY C*v - &END - &END + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_Cinfv - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_Cs.inp b/tests/QS/regtest-sym-5/G_Cs.inp index e10a778fd1..76c41844b8 100644 --- a/tests/QS/regtest-sym-5/G_Cs.inp +++ b/tests/QS/regtest-sym-5/G_Cs.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_Cs + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,20 +21,16 @@ PERIODIC NONE &END CELL &COORD -C 0 0 0 -C 0 0 1 -C 0 2 0 + C 0 0 0 + C 0 0 1 + C 0 2 0 &END COORD &PRINT &SYMMETRY - MOLECULE ALL CHECK_SYMMETRY Cs - &END - &END + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_Cs - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_D2.inp b/tests/QS/regtest-sym-5/G_D2.inp index c68c72115a..6c17ea5b66 100644 --- a/tests/QS/regtest-sym-5/G_D2.inp +++ b/tests/QS/regtest-sym-5/G_D2.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_D2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,21 +21,17 @@ PERIODIC NONE &END CELL &COORD -H 1 0.1 0.2 -H 1 -0.1 -0.2 -H -1 0.1 -0.2 -H -1 -0.1 0.2 + H 1 0.1 0.2 + H 1 -0.1 -0.2 + H -1 0.1 -0.2 + H -1 -0.1 0.2 &END COORD &PRINT &SYMMETRY - MOLECULE - CHECK_SYMMETRY D2 ALL - &END - &END + CHECK_SYMMETRY D2 + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_D2 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_D2d.inp b/tests/QS/regtest-sym-5/G_D2d.inp index d0181ac8c3..b50cd10ff8 100644 --- a/tests/QS/regtest-sym-5/G_D2d.inp +++ b/tests/QS/regtest-sym-5/G_D2d.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_D2d + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,21 +21,17 @@ PERIODIC NONE &END CELL &COORD -H 1 0 1 -H -1 0 1 -H 0 1 0.9 -H 0 -1 0.9 + H 1 0 1 + H -1 0 1 + H 0 1 0.9 + H 0 -1 0.9 &END COORD &PRINT &SYMMETRY - MOLECULE ALL CHECK_SYMMETRY D2d - &END - &END + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_D2d - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_D2h.inp b/tests/QS/regtest-sym-5/G_D2h.inp index ac683a184b..12dd936f43 100644 --- a/tests/QS/regtest-sym-5/G_D2h.inp +++ b/tests/QS/regtest-sym-5/G_D2h.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_D2h + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,21 +21,17 @@ PERIODIC NONE &END CELL &COORD -H 1 0 1 -H -1 0 1 -He 0 1 1 -He 0 -1 1 + H 1 0 1 + H -1 0 1 + He 0 1 1 + He 0 -1 1 &END COORD &PRINT &SYMMETRY - MOLECULE ALL CHECK_SYMMETRY D2h - &END - &END + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_D2h - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_D3.inp b/tests/QS/regtest-sym-5/G_D3.inp index eb753eba9c..88e80b6501 100644 --- a/tests/QS/regtest-sym-5/G_D3.inp +++ b/tests/QS/regtest-sym-5/G_D3.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_D3 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,23 +21,19 @@ PERIODIC NONE &END CELL &COORD -He 0.09950 0.99504 1.1 -He -0.09950 0.99504 0.9 -He 0.81198 -0.58369 1.1 -He 0.91148 -0.41135 0.9 -He -0.91148 -0.41135 1.1 -He -0.81198 -0.58369 0.9 + He 0.09950 0.99504 1.1 + He -0.09950 0.99504 0.9 + He 0.81198 -0.58369 1.1 + He 0.91148 -0.41135 0.9 + He -0.91148 -0.41135 1.1 + He -0.81198 -0.58369 0.9 &END COORD &PRINT &SYMMETRY - MOLECULE ALL CHECK_SYMMETRY D3 - &END - &END + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_D3 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_D3d.inp b/tests/QS/regtest-sym-5/G_D3d.inp index dccc23d5f1..c19b6b994f 100644 --- a/tests/QS/regtest-sym-5/G_D3d.inp +++ b/tests/QS/regtest-sym-5/G_D3d.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_D3d + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,23 +21,19 @@ PERIODIC NONE &END CELL &COORD -H 0.0000 1.0000 1 -H 0.8660 0.5000 0.9 -H 0.8660 -0.5000 1 -H 0.0000 -1.0000 0.9 -H -0.8660 -0.5000 1 -H -0.8660 0.5000 0.9 + H 0.0000 1.0000 1 + H 0.8660 0.5000 0.9 + H 0.8660 -0.5000 1 + H 0.0000 -1.0000 0.9 + H -0.8660 -0.5000 1 + H -0.8660 0.5000 0.9 &END COORD &PRINT &SYMMETRY - MOLECULE ALL CHECK_SYMMETRY D3d - &END - &END + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_D3d - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_D3h.inp b/tests/QS/regtest-sym-5/G_D3h.inp index 1212e15a34..6e867f8d6c 100644 --- a/tests/QS/regtest-sym-5/G_D3h.inp +++ b/tests/QS/regtest-sym-5/G_D3h.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_D3h + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,20 +21,16 @@ PERIODIC NONE &END CELL &COORD -He 1 0 1 -He -0.500000 -0.866025 1 -He -0.500000 0.866025 1 + He 1 0 1 + He -0.500000 -0.866025 1 + He -0.500000 0.866025 1 &END COORD &PRINT &SYMMETRY - MOLECULE ALL CHECK_SYMMETRY D3h - &END - &END + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_D3h - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_D4.inp b/tests/QS/regtest-sym-5/G_D4.inp index afb89a132f..ff82851d6e 100644 --- a/tests/QS/regtest-sym-5/G_D4.inp +++ b/tests/QS/regtest-sym-5/G_D4.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_D4 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,25 +21,21 @@ PERIODIC NONE &END CELL &COORD -He 0.09950 0.99504 1.1 -He -0.09950 0.99504 0.9 -He 0.99504 -0.09950 1.1 -He 0.99504 0.09950 0.9 -He -0.09950 -0.99504 1.1 -He 0.09950 -0.99504 0.9 -He -0.99504 0.09950 1.1 -He -0.99504 -0.09950 0.9 + He 0.09950 0.99504 1.1 + He -0.09950 0.99504 0.9 + He 0.99504 -0.09950 1.1 + He 0.99504 0.09950 0.9 + He -0.09950 -0.99504 1.1 + He 0.09950 -0.99504 0.9 + He -0.99504 0.09950 1.1 + He -0.99504 -0.09950 0.9 &END COORD &PRINT &SYMMETRY - MOLECULE - CHECK_SYMMETRY D4 ALL - &END - &END + CHECK_SYMMETRY D4 + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_D4 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_D4d.inp b/tests/QS/regtest-sym-5/G_D4d.inp index 407a92ab7b..17b29ebaf8 100644 --- a/tests/QS/regtest-sym-5/G_D4d.inp +++ b/tests/QS/regtest-sym-5/G_D4d.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_D4d + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,27 +21,23 @@ PERIODIC NONE &END CELL &COORD -C 0 0 0.0 -C 0 0 1.9 -H 0.00000 1.00000 1 -H 0.70711 0.70711 0.9 -H 1.00000 0.00000 1 -H 0.70711 -0.70711 0.9 -H 0.00000 -1.00000 1 -H -0.70711 -0.70711 0.9 -H -1.00000 0.00000 1 -H -0.70711 0.70711 0.9 + C 0 0 0.0 + C 0 0 1.9 + H 0.00000 1.00000 1 + H 0.70711 0.70711 0.9 + H 1.00000 0.00000 1 + H 0.70711 -0.70711 0.9 + H 0.00000 -1.00000 1 + H -0.70711 -0.70711 0.9 + H -1.00000 0.00000 1 + H -0.70711 0.70711 0.9 &END COORD &PRINT &SYMMETRY - MOLECULE ALL CHECK_SYMMETRY D4d - &END - &END + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_D4d - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_D4h.inp b/tests/QS/regtest-sym-5/G_D4h.inp index 1cb0358c7a..3b1d0167af 100644 --- a/tests/QS/regtest-sym-5/G_D4h.inp +++ b/tests/QS/regtest-sym-5/G_D4h.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_D4h + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,23 +21,19 @@ PERIODIC NONE &END CELL &COORD -C 0 0 0 -C 0 0 2 -H 1 0 1 -H -1 0 1 -H 0 1 1 -H 0 -1 1 + C 0 0 0 + C 0 0 2 + H 1 0 1 + H -1 0 1 + H 0 1 1 + H 0 -1 1 &END COORD &PRINT &SYMMETRY - MOLECULE ALL CHECK_SYMMETRY D4h - &END - &END + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_D4h - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_D5.inp b/tests/QS/regtest-sym-5/G_D5.inp index 625b6a4f38..129c95e061 100644 --- a/tests/QS/regtest-sym-5/G_D5.inp +++ b/tests/QS/regtest-sym-5/G_D5.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_D5 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,27 +21,23 @@ PERIODIC NONE &END CELL &COORD -He 0.09950 0.99504 1.1 -He -0.09950 0.99504 0.9 -He 0.97708 0.21285 1.1 -He 0.91559 0.40212 0.9 -He 0.50437 -0.86349 1.1 -He 0.66537 -0.74652 0.9 -He -0.66537 -0.74652 1.1 -He -0.50437 -0.86349 0.9 -He -0.91559 0.40212 1.1 -He -0.97708 0.21285 0.9 + He 0.09950 0.99504 1.1 + He -0.09950 0.99504 0.9 + He 0.97708 0.21285 1.1 + He 0.91559 0.40212 0.9 + He 0.50437 -0.86349 1.1 + He 0.66537 -0.74652 0.9 + He -0.66537 -0.74652 1.1 + He -0.50437 -0.86349 0.9 + He -0.91559 0.40212 1.1 + He -0.97708 0.21285 0.9 &END COORD &PRINT &SYMMETRY - MOLECULE ALL CHECK_SYMMETRY D5 - &END - &END + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_D5 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_D5d.inp b/tests/QS/regtest-sym-5/G_D5d.inp index d41e7aa59d..582ad3323f 100644 --- a/tests/QS/regtest-sym-5/G_D5d.inp +++ b/tests/QS/regtest-sym-5/G_D5d.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_D5d + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,27 +21,23 @@ PERIODIC NONE &END CELL &COORD -He 0.00000 1.00000 1.0 -He 0.58779 0.80902 1.1 -He 0.95106 0.30902 1.0 -He 0.95106 -0.30902 1.1 -He 0.58779 -0.80902 1.0 -He 0.00000 -1.00000 1.1 -He -0.58779 -0.80902 1.0 -He -0.95106 -0.30902 1.1 -He -0.95106 0.30902 1.0 -He -0.58779 0.80902 1.1 + He 0.00000 1.00000 1.0 + He 0.58779 0.80902 1.1 + He 0.95106 0.30902 1.0 + He 0.95106 -0.30902 1.1 + He 0.58779 -0.80902 1.0 + He 0.00000 -1.00000 1.1 + He -0.58779 -0.80902 1.0 + He -0.95106 -0.30902 1.1 + He -0.95106 0.30902 1.0 + He -0.58779 0.80902 1.1 &END COORD &PRINT &SYMMETRY - MOLECULE - CHECK_SYMMETRY D5d ALL - &END - &END + CHECK_SYMMETRY D5d + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_D5d - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_D5h.inp b/tests/QS/regtest-sym-5/G_D5h.inp index d760ee9cb7..c9b0086ea0 100644 --- a/tests/QS/regtest-sym-5/G_D5h.inp +++ b/tests/QS/regtest-sym-5/G_D5h.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_D5h + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,24 +21,20 @@ PERIODIC NONE &END CELL &COORD -C 0 0 0 -C 0 0 2 -He 0. 1. 1. -He 0.9510565162951535 0.30901699437494745 1. -He 0.5877852522924732 -0.8090169943749473 1. -He -0.587785252292473 -0.8090169943749475 1. -He -0.9510565162951536 0.30901699437494723 1. + C 0 0 0 + C 0 0 2 + He 0. 1. 1. + He 0.9510565162951535 0.30901699437494745 1. + He 0.5877852522924732 -0.8090169943749473 1. + He -0.587785252292473 -0.8090169943749475 1. + He -0.9510565162951536 0.30901699437494723 1. &END COORD &PRINT &SYMMETRY - MOLECULE ALL CHECK_SYMMETRY D5h - &END - &END + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_D5h - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_D6.inp b/tests/QS/regtest-sym-5/G_D6.inp index 8c5e8211fc..4dfb84b353 100644 --- a/tests/QS/regtest-sym-5/G_D6.inp +++ b/tests/QS/regtest-sym-5/G_D6.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_D6 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,29 +21,25 @@ PERIODIC NONE &END CELL &COORD -He 0.09950 0.99504 1.1 -He -0.09950 0.99504 0.9 -He 0.91148 0.41135 1.1 -He 0.81198 0.58369 0.9 -He 0.81198 -0.58369 1.1 -He 0.91148 -0.41135 0.9 -He -0.09950 -0.99504 1.1 -He 0.09950 -0.99504 0.9 -He -0.91148 -0.41135 1.1 -He -0.81198 -0.58369 0.9 -He -0.81198 0.58369 1.1 -He -0.91148 0.41135 0.9 + He 0.09950 0.99504 1.1 + He -0.09950 0.99504 0.9 + He 0.91148 0.41135 1.1 + He 0.81198 0.58369 0.9 + He 0.81198 -0.58369 1.1 + He 0.91148 -0.41135 0.9 + He -0.09950 -0.99504 1.1 + He 0.09950 -0.99504 0.9 + He -0.91148 -0.41135 1.1 + He -0.81198 -0.58369 0.9 + He -0.81198 0.58369 1.1 + He -0.91148 0.41135 0.9 &END COORD &PRINT &SYMMETRY - MOLECULE - CHECK_SYMMETRY D6 ALL - &END - &END + CHECK_SYMMETRY D6 + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_D6 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_D6d.inp b/tests/QS/regtest-sym-5/G_D6d.inp index 486d6ec0fe..ecc0a85e68 100644 --- a/tests/QS/regtest-sym-5/G_D6d.inp +++ b/tests/QS/regtest-sym-5/G_D6d.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_D6d + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,29 +21,25 @@ PERIODIC NONE &END CELL &COORD -He 0.00000 1.00000 1.0 -He 0.50000 0.86603 1.1 -He 0.86603 0.50000 1.0 -He 1.00000 0.00000 1.1 -He 0.86603 -0.50000 1.0 -He 0.50000 -0.86603 1.1 -He 0.00000 -1.00000 1.0 -He -0.50000 -0.86603 1.1 -He -0.86603 -0.50000 1.0 -He -1.00000 0.00000 1.1 -He -0.86603 0.50000 1.0 -He -0.50000 0.86603 1.1 + He 0.00000 1.00000 1.0 + He 0.50000 0.86603 1.1 + He 0.86603 0.50000 1.0 + He 1.00000 0.00000 1.1 + He 0.86603 -0.50000 1.0 + He 0.50000 -0.86603 1.1 + He 0.00000 -1.00000 1.0 + He -0.50000 -0.86603 1.1 + He -0.86603 -0.50000 1.0 + He -1.00000 0.00000 1.1 + He -0.86603 0.50000 1.0 + He -0.50000 0.86603 1.1 &END COORD &PRINT &SYMMETRY - MOLECULE ALL CHECK_SYMMETRY D6d - &END - &END + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_D6d - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_D6h.inp b/tests/QS/regtest-sym-5/G_D6h.inp index 9f7991f468..e76bae5ea0 100644 --- a/tests/QS/regtest-sym-5/G_D6h.inp +++ b/tests/QS/regtest-sym-5/G_D6h.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_D6h + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,23 +21,19 @@ PERIODIC NONE &END CELL &COORD -H 0.0000 1.0000 1 -H 0.8660 0.5000 1 -H 0.8660 -0.5000 1 -H 0.0000 -1.0000 1 -H -0.8660 -0.5000 1 -H -0.8660 0.5000 1 + H 0.0000 1.0000 1 + H 0.8660 0.5000 1 + H 0.8660 -0.5000 1 + H 0.0000 -1.0000 1 + H -0.8660 -0.5000 1 + H -0.8660 0.5000 1 &END COORD &PRINT &SYMMETRY - MOLECULE ALL CHECK_SYMMETRY D6h - &END - &END + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_D6h - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_D7.inp b/tests/QS/regtest-sym-5/G_D7.inp index 9c51e01bc0..1b82607ca2 100644 --- a/tests/QS/regtest-sym-5/G_D7.inp +++ b/tests/QS/regtest-sym-5/G_D7.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_D7 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,31 +21,27 @@ PERIODIC NONE &END CELL &COORD -He 0.09950 0.99504 1.1 -He -0.09950 0.99504 0.9 -He 0.83999 0.54260 1.1 -He 0.71591 0.69819 0.9 -He 0.94795 -0.31843 1.1 -He 0.99223 -0.12441 0.9 -He 0.34208 -0.93967 1.1 -He 0.52138 -0.85332 0.9 -He -0.52138 -0.85332 1.1 -He -0.34208 -0.93967 0.9 -He -0.99223 -0.12441 1.1 -He -0.94795 -0.31843 0.9 -He -0.71591 0.69819 1.1 -He -0.83999 0.54260 0.9 + He 0.09950 0.99504 1.1 + He -0.09950 0.99504 0.9 + He 0.83999 0.54260 1.1 + He 0.71591 0.69819 0.9 + He 0.94795 -0.31843 1.1 + He 0.99223 -0.12441 0.9 + He 0.34208 -0.93967 1.1 + He 0.52138 -0.85332 0.9 + He -0.52138 -0.85332 1.1 + He -0.34208 -0.93967 0.9 + He -0.99223 -0.12441 1.1 + He -0.94795 -0.31843 0.9 + He -0.71591 0.69819 1.1 + He -0.83999 0.54260 0.9 &END COORD &PRINT &SYMMETRY - MOLECULE - CHECK_SYMMETRY D7 ALL - &END - &END + CHECK_SYMMETRY D7 + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_D7 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_D7d.inp b/tests/QS/regtest-sym-5/G_D7d.inp index 228a8b9f83..7cf642226f 100644 --- a/tests/QS/regtest-sym-5/G_D7d.inp +++ b/tests/QS/regtest-sym-5/G_D7d.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_D7d + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,31 +21,27 @@ PERIODIC NONE &END CELL &COORD -He 0.00000 1.00000 1.0 -He 0.43388 0.90097 1.1 -He 0.78183 0.62349 1.0 -He 0.97493 0.22252 1.1 -He 0.97493 -0.22252 1.0 -He 0.78183 -0.62349 1.1 -He 0.43388 -0.90097 1.0 -He 0.00000 -1.00000 1.1 -He -0.43388 -0.90097 1.0 -He -0.78183 -0.62349 1.1 -He -0.97493 -0.22252 1.0 -He -0.97493 0.22252 1.1 -He -0.78183 0.62349 1.0 -He -0.43388 0.90097 1.1 + He 0.00000 1.00000 1.0 + He 0.43388 0.90097 1.1 + He 0.78183 0.62349 1.0 + He 0.97493 0.22252 1.1 + He 0.97493 -0.22252 1.0 + He 0.78183 -0.62349 1.1 + He 0.43388 -0.90097 1.0 + He 0.00000 -1.00000 1.1 + He -0.43388 -0.90097 1.0 + He -0.78183 -0.62349 1.1 + He -0.97493 -0.22252 1.0 + He -0.97493 0.22252 1.1 + He -0.78183 0.62349 1.0 + He -0.43388 0.90097 1.1 &END COORD &PRINT &SYMMETRY - MOLECULE - CHECK_SYMMETRY D7d ALL - &END - &END + CHECK_SYMMETRY D7d + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_D7d - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_D7h.inp b/tests/QS/regtest-sym-5/G_D7h.inp index b40ddd9190..810d327c87 100644 --- a/tests/QS/regtest-sym-5/G_D7h.inp +++ b/tests/QS/regtest-sym-5/G_D7h.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_D7h + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,24 +21,20 @@ PERIODIC NONE &END CELL &COORD -He 0.00000 1.00000 1 -He 0.78183 0.62349 1 -He 0.97493 -0.22252 1 -He 0.43388 -0.90097 1 -He -0.43388 -0.90097 1 -He -0.97493 -0.22252 1 -He -0.78183 0.62349 1 + He 0.00000 1.00000 1 + He 0.78183 0.62349 1 + He 0.97493 -0.22252 1 + He 0.43388 -0.90097 1 + He -0.43388 -0.90097 1 + He -0.97493 -0.22252 1 + He -0.78183 0.62349 1 &END COORD &PRINT &SYMMETRY - MOLECULE ALL CHECK_SYMMETRY D7h - &END - &END + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_D7h - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_D8.inp b/tests/QS/regtest-sym-5/G_D8.inp index 6aac5c9bcf..8e459473c3 100644 --- a/tests/QS/regtest-sym-5/G_D8.inp +++ b/tests/QS/regtest-sym-5/G_D8.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_D8 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,33 +21,29 @@ PERIODIC NONE &END CELL &COORD -He 0.09950 0.99504 1.1 -He -0.09950 0.99504 0.9 -He 0.77396 0.63324 1.1 -He 0.63324 0.77396 0.9 -He 0.99504 -0.09950 1.1 -He 0.99504 0.09950 0.9 -He 0.63324 -0.77396 1.1 -He 0.77396 -0.63324 0.9 -He -0.09950 -0.99504 1.1 -He 0.09950 -0.99504 0.9 -He -0.77396 -0.63324 1.1 -He -0.63324 -0.77396 0.9 -He -0.99504 0.09950 1.1 -He -0.99504 -0.09950 0.9 -He -0.63324 0.77396 1.1 -He -0.77396 0.63324 0.9 + He 0.09950 0.99504 1.1 + He -0.09950 0.99504 0.9 + He 0.77396 0.63324 1.1 + He 0.63324 0.77396 0.9 + He 0.99504 -0.09950 1.1 + He 0.99504 0.09950 0.9 + He 0.63324 -0.77396 1.1 + He 0.77396 -0.63324 0.9 + He -0.09950 -0.99504 1.1 + He 0.09950 -0.99504 0.9 + He -0.77396 -0.63324 1.1 + He -0.63324 -0.77396 0.9 + He -0.99504 0.09950 1.1 + He -0.99504 -0.09950 0.9 + He -0.63324 0.77396 1.1 + He -0.77396 0.63324 0.9 &END COORD &PRINT &SYMMETRY - MOLECULE - CHECK_SYMMETRY D8 ALL - &END - &END + CHECK_SYMMETRY D8 + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_D8 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_D8d.inp b/tests/QS/regtest-sym-5/G_D8d.inp index dde79222d2..38782cc823 100644 --- a/tests/QS/regtest-sym-5/G_D8d.inp +++ b/tests/QS/regtest-sym-5/G_D8d.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_D8d + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,33 +21,29 @@ PERIODIC NONE &END CELL &COORD -He 0.00000 1.00000 1.0 -He 0.38268 0.92388 1.1 -He 0.70711 0.70711 1.0 -He 0.92388 0.38268 1.1 -He 1.00000 0.00000 1.0 -He 0.92388 -0.38268 1.1 -He 0.70711 -0.70711 1.0 -He 0.38268 -0.92388 1.1 -He 0.00000 -1.00000 1.0 -He -0.38268 -0.92388 1.1 -He -0.70711 -0.70711 1.0 -He -0.92388 -0.38268 1.1 -He -1.00000 0.00000 1.0 -He -0.92388 0.38268 1.1 -He -0.70711 0.70711 1.0 -He -0.38268 0.92388 1.1 + He 0.00000 1.00000 1.0 + He 0.38268 0.92388 1.1 + He 0.70711 0.70711 1.0 + He 0.92388 0.38268 1.1 + He 1.00000 0.00000 1.0 + He 0.92388 -0.38268 1.1 + He 0.70711 -0.70711 1.0 + He 0.38268 -0.92388 1.1 + He 0.00000 -1.00000 1.0 + He -0.38268 -0.92388 1.1 + He -0.70711 -0.70711 1.0 + He -0.92388 -0.38268 1.1 + He -1.00000 0.00000 1.0 + He -0.92388 0.38268 1.1 + He -0.70711 0.70711 1.0 + He -0.38268 0.92388 1.1 &END COORD &PRINT &SYMMETRY - MOLECULE - CHECK_SYMMETRY D8d ALL - &END - &END + CHECK_SYMMETRY D8d + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_D8d - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_D8h.inp b/tests/QS/regtest-sym-5/G_D8h.inp index f6ef1a2f09..201fd67b7c 100644 --- a/tests/QS/regtest-sym-5/G_D8h.inp +++ b/tests/QS/regtest-sym-5/G_D8h.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_D8h + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,27 +21,23 @@ PERIODIC NONE &END CELL &COORD -C 0 0 0 -H 0.00000 1.00000 1 -H 0.70711 0.70711 1 -H 1.00000 0.00000 1 -H 0.70711 -0.70711 1 -H 0.00000 -1.00000 1 -H -0.70711 -0.70711 1 -H -1.00000 0.00000 1 -H -0.70711 0.70711 1 -C 0 0 2 + C 0 0 0 + H 0.00000 1.00000 1 + H 0.70711 0.70711 1 + H 1.00000 0.00000 1 + H 0.70711 -0.70711 1 + H 0.00000 -1.00000 1 + H -0.70711 -0.70711 1 + H -1.00000 0.00000 1 + H -0.70711 0.70711 1 + C 0 0 2 &END COORD &PRINT &SYMMETRY - MOLECULE ALL CHECK_SYMMETRY D8h - &END - &END + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_D8h - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_Dinfh.inp b/tests/QS/regtest-sym-5/G_Dinfh.inp index 639ef1ac9c..880bacaddf 100644 --- a/tests/QS/regtest-sym-5/G_Dinfh.inp +++ b/tests/QS/regtest-sym-5/G_Dinfh.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_Dinfh + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,20 +21,16 @@ PERIODIC NONE &END CELL &COORD -C 0 0 0 -O 1 1 1 -C 2 2 2 + C 0 0 0 + O 1 1 1 + C 2 2 2 &END COORD &PRINT &SYMMETRY - MOLECULE - CHECK_SYMMETRY D*h ALL - &END - &END + CHECK_SYMMETRY D*h + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_Dinfh - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_I.inp b/tests/QS/regtest-sym-5/G_I.inp index eb1af3beae..ea9f1fa5e2 100644 --- a/tests/QS/regtest-sym-5/G_I.inp +++ b/tests/QS/regtest-sym-5/G_I.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_I + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,77 +21,73 @@ PERIODIC NONE &END CELL &COORD -C -0.134836165729 -0.500000000000 -1.566531156354 -C -0.134836165729 0.500000000000 1.566531156354 -C -0.125000000000 1.180259913385 1.146107408698 -C 0.343169499062 1.045423747656 1.229440742031 -C -0.420423747656 0.843169499062 1.354440742031 -C 0.337090414323 0.625000000000 1.489276907760 -C 0.134836165729 0.500000000000 -1.566531156354 -C -0.343169499062 1.045423747656 -1.229440742031 -C 0.125000000000 1.180259913385 -1.146107408698 -C -0.337090414323 0.625000000000 -1.489276907760 -C 0.420423747656 0.843169499062 -1.354440742031 -C 0.134836165729 -0.500000000000 1.566531156354 -C -0.343169499062 -1.045423747656 1.229440742031 -C 0.125000000000 -1.180259913385 1.146107408698 -C -0.337090414323 -0.625000000000 1.489276907760 -C 0.420423747656 -0.843169499062 1.354440742031 -C -0.125000000000 -1.180259913385 -1.146107408698 -C 0.343169499062 -1.045423747656 -1.229440742031 -C -0.420423747656 -0.843169499062 -1.354440742031 -C 0.337090414323 -0.625000000000 -1.489276907760 -C 0.843169499062 1.354440742031 -0.420423747656 -C 0.625000000000 1.489276907760 0.337090414323 -C 0.500000000000 1.566531156354 -0.134836165729 -C 1.180259913385 1.146107408698 -0.125000000000 -C 1.045423747656 1.229440742031 0.343169499062 -C 0.625000000000 -1.489276907760 -0.337090414323 -C 0.843169499062 -1.354440742031 0.420423747656 -C 0.500000000000 -1.566531156354 0.134836165729 -C 1.045423747656 -1.229440742031 -0.343169499062 -C 1.180259913385 -1.146107408698 0.125000000000 -C -0.625000000000 1.489276907760 -0.337090414323 -C -0.843169499062 1.354440742031 0.420423747656 -C -0.500000000000 1.566531156354 0.134836165729 -C -1.045423747656 1.229440742031 -0.343169499062 -C -1.180259913385 1.146107408698 0.125000000000 -C -0.843169499062 -1.354440742031 -0.420423747656 -C -0.625000000000 -1.489276907760 0.337090414323 -C -0.500000000000 -1.566531156354 -0.134836165729 -C -1.180259913385 -1.146107408698 -0.125000000000 -C -1.045423747656 -1.229440742031 0.343169499062 -C 1.146107408698 -0.125000000000 1.180259913385 -C 1.229440742031 0.343169499062 1.045423747656 -C 1.354440742031 -0.420423747656 0.843169499062 -C 1.489276907760 0.337090414323 0.625000000000 -C 1.566531156354 -0.134836165729 0.500000000000 -C 1.229440742031 -0.343169499062 -1.045423747656 -C 1.146107408698 0.125000000000 -1.180259913385 -C 1.489276907760 -0.337090414323 -0.625000000000 -C 1.354440742031 0.420423747656 -0.843169499062 -C 1.566531156354 0.134836165729 -0.500000000000 -C -1.229440742031 -0.343169499062 1.045423747656 -C -1.146107408698 0.125000000000 1.180259913385 -C -1.489276907760 -0.337090414323 0.625000000000 -C -1.354440742031 0.420423747656 0.843169499062 -C -1.566531156354 0.134836165729 0.500000000000 -C -1.146107408698 -0.125000000000 -1.180259913385 -C -1.229440742031 0.343169499062 -1.045423747656 -C -1.354440742031 -0.420423747656 -0.843169499062 -C -1.489276907760 0.337090414323 -0.625000000000 -C -1.566531156354 -0.134836165729 -0.500000000000 + C -0.134836165729 -0.500000000000 -1.566531156354 + C -0.134836165729 0.500000000000 1.566531156354 + C -0.125000000000 1.180259913385 1.146107408698 + C 0.343169499062 1.045423747656 1.229440742031 + C -0.420423747656 0.843169499062 1.354440742031 + C 0.337090414323 0.625000000000 1.489276907760 + C 0.134836165729 0.500000000000 -1.566531156354 + C -0.343169499062 1.045423747656 -1.229440742031 + C 0.125000000000 1.180259913385 -1.146107408698 + C -0.337090414323 0.625000000000 -1.489276907760 + C 0.420423747656 0.843169499062 -1.354440742031 + C 0.134836165729 -0.500000000000 1.566531156354 + C -0.343169499062 -1.045423747656 1.229440742031 + C 0.125000000000 -1.180259913385 1.146107408698 + C -0.337090414323 -0.625000000000 1.489276907760 + C 0.420423747656 -0.843169499062 1.354440742031 + C -0.125000000000 -1.180259913385 -1.146107408698 + C 0.343169499062 -1.045423747656 -1.229440742031 + C -0.420423747656 -0.843169499062 -1.354440742031 + C 0.337090414323 -0.625000000000 -1.489276907760 + C 0.843169499062 1.354440742031 -0.420423747656 + C 0.625000000000 1.489276907760 0.337090414323 + C 0.500000000000 1.566531156354 -0.134836165729 + C 1.180259913385 1.146107408698 -0.125000000000 + C 1.045423747656 1.229440742031 0.343169499062 + C 0.625000000000 -1.489276907760 -0.337090414323 + C 0.843169499062 -1.354440742031 0.420423747656 + C 0.500000000000 -1.566531156354 0.134836165729 + C 1.045423747656 -1.229440742031 -0.343169499062 + C 1.180259913385 -1.146107408698 0.125000000000 + C -0.625000000000 1.489276907760 -0.337090414323 + C -0.843169499062 1.354440742031 0.420423747656 + C -0.500000000000 1.566531156354 0.134836165729 + C -1.045423747656 1.229440742031 -0.343169499062 + C -1.180259913385 1.146107408698 0.125000000000 + C -0.843169499062 -1.354440742031 -0.420423747656 + C -0.625000000000 -1.489276907760 0.337090414323 + C -0.500000000000 -1.566531156354 -0.134836165729 + C -1.180259913385 -1.146107408698 -0.125000000000 + C -1.045423747656 -1.229440742031 0.343169499062 + C 1.146107408698 -0.125000000000 1.180259913385 + C 1.229440742031 0.343169499062 1.045423747656 + C 1.354440742031 -0.420423747656 0.843169499062 + C 1.489276907760 0.337090414323 0.625000000000 + C 1.566531156354 -0.134836165729 0.500000000000 + C 1.229440742031 -0.343169499062 -1.045423747656 + C 1.146107408698 0.125000000000 -1.180259913385 + C 1.489276907760 -0.337090414323 -0.625000000000 + C 1.354440742031 0.420423747656 -0.843169499062 + C 1.566531156354 0.134836165729 -0.500000000000 + C -1.229440742031 -0.343169499062 1.045423747656 + C -1.146107408698 0.125000000000 1.180259913385 + C -1.489276907760 -0.337090414323 0.625000000000 + C -1.354440742031 0.420423747656 0.843169499062 + C -1.566531156354 0.134836165729 0.500000000000 + C -1.146107408698 -0.125000000000 -1.180259913385 + C -1.229440742031 0.343169499062 -1.045423747656 + C -1.354440742031 -0.420423747656 -0.843169499062 + C -1.489276907760 0.337090414323 -0.625000000000 + C -1.566531156354 -0.134836165729 -0.500000000000 &END COORD &PRINT &SYMMETRY - MOLECULE - CHECK_SYMMETRY I ALL - &END - &END + CHECK_SYMMETRY I + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_I - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_Ih.inp b/tests/QS/regtest-sym-5/G_Ih.inp index d85846b471..b685a73376 100644 --- a/tests/QS/regtest-sym-5/G_Ih.inp +++ b/tests/QS/regtest-sym-5/G_Ih.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_Ih + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,29 +21,25 @@ PERIODIC NONE &END CELL &COORD -C 0.000000000000 1.00000000000 1.618033988749895 -C 0.000000000000 -1.00000000000 1.618033988749895 -C 0.000000000000 1.00000000000 -1.618033988749895 -C 0.000000000000 -1.00000000000 -1.618033988749895 -C 1.00000000000 1.618033988749895 0.000000000000 -C -1.00000000000 1.618033988749895 0.000000000000 -C 1.00000000000 -1.618033988749895 0.000000000000 -C -1.00000000000 -1.618033988749895 0.000000000000 -C 1.618033988749895 0.000000000000 1.000000000000 -C 1.618033988749895 0.000000000000 -1.000000000000 -C -1.618033988749895 0.000000000000 1.000000000000 -C -1.618033988749895 0.000000000000 -1.000000000000 + C 0.000000000000 1.00000000000 1.618033988749895 + C 0.000000000000 -1.00000000000 1.618033988749895 + C 0.000000000000 1.00000000000 -1.618033988749895 + C 0.000000000000 -1.00000000000 -1.618033988749895 + C 1.00000000000 1.618033988749895 0.000000000000 + C -1.00000000000 1.618033988749895 0.000000000000 + C 1.00000000000 -1.618033988749895 0.000000000000 + C -1.00000000000 -1.618033988749895 0.000000000000 + C 1.618033988749895 0.000000000000 1.000000000000 + C 1.618033988749895 0.000000000000 -1.000000000000 + C -1.618033988749895 0.000000000000 1.000000000000 + C -1.618033988749895 0.000000000000 -1.000000000000 &END COORD &PRINT &SYMMETRY - MOLECULE - CHECK_SYMMETRY Ih ALL - &END - &END + CHECK_SYMMETRY Ih + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_Ih - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_Kh.inp b/tests/QS/regtest-sym-5/G_Kh.inp index d02e4ddf04..21e19e45fd 100644 --- a/tests/QS/regtest-sym-5/G_Kh.inp +++ b/tests/QS/regtest-sym-5/G_Kh.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_Kh + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,18 +21,14 @@ PERIODIC NONE &END CELL &COORD -C 2 3 4 + C 2 3 4 &END COORD &PRINT &SYMMETRY - MOLECULE - CHECK_SYMMETRY R(3) ALL - &END - &END + CHECK_SYMMETRY R(3) + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_Kh - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_O.inp b/tests/QS/regtest-sym-5/G_O.inp index d5e0a0d596..65e978005d 100644 --- a/tests/QS/regtest-sym-5/G_O.inp +++ b/tests/QS/regtest-sym-5/G_O.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_O + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,41 +21,37 @@ PERIODIC NONE &END CELL &COORD -C 1.0000 2.0000 3.0000 -C -2.0000 1.0000 3.0000 -C -1.0000 -2.0000 3.0000 -C 2.0000 -1.0000 3.0000 -C 3.0000 1.0000 2.0000 -C 3.0000 -2.0000 1.0000 -C 3.0000 -1.0000 -2.0000 -C 3.0000 2.0000 -1.0000 -C -1.0000 3.0000 2.0000 -C 2.0000 3.0000 1.0000 -C 1.0000 3.0000 -2.0000 -C -2.0000 3.0000 -1.0000 -C -3.0000 -1.0000 2.0000 -C -3.0000 2.0000 1.0000 -C -3.0000 1.0000 -2.0000 -C -3.0000 -2.0000 -1.0000 -C 1.0000 -3.0000 2.0000 -C -2.0000 -3.0000 1.0000 -C -1.0000 -3.0000 -2.0000 -C 2.0000 -3.0000 -1.0000 -C 2.0000 1.0000 -3.0000 -C 1.0000 -2.0000 -3.0000 -C -2.0000 -1.0000 -3.0000 -C -1.0000 2.0000 -3.0000 + C 1.0000 2.0000 3.0000 + C -2.0000 1.0000 3.0000 + C -1.0000 -2.0000 3.0000 + C 2.0000 -1.0000 3.0000 + C 3.0000 1.0000 2.0000 + C 3.0000 -2.0000 1.0000 + C 3.0000 -1.0000 -2.0000 + C 3.0000 2.0000 -1.0000 + C -1.0000 3.0000 2.0000 + C 2.0000 3.0000 1.0000 + C 1.0000 3.0000 -2.0000 + C -2.0000 3.0000 -1.0000 + C -3.0000 -1.0000 2.0000 + C -3.0000 2.0000 1.0000 + C -3.0000 1.0000 -2.0000 + C -3.0000 -2.0000 -1.0000 + C 1.0000 -3.0000 2.0000 + C -2.0000 -3.0000 1.0000 + C -1.0000 -3.0000 -2.0000 + C 2.0000 -3.0000 -1.0000 + C 2.0000 1.0000 -3.0000 + C 1.0000 -2.0000 -3.0000 + C -2.0000 -1.0000 -3.0000 + C -1.0000 2.0000 -3.0000 &END COORD &PRINT &SYMMETRY - MOLECULE - CHECK_SYMMETRY O ALL - &END - &END + CHECK_SYMMETRY O + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_O - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_Oh.inp b/tests/QS/regtest-sym-5/G_Oh.inp index 3d29e5d6b7..ad894cd9a8 100644 --- a/tests/QS/regtest-sym-5/G_Oh.inp +++ b/tests/QS/regtest-sym-5/G_Oh.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_Oh + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,23 +21,19 @@ PERIODIC NONE &END CELL &COORD -C 0.00 1.00 0.00 -C 0.00 0.00 1.00 -C 1.00 0.00 0.00 -C 0.00 0.00 -1.00 -C -1.00 0.00 0.00 -C 0.00 -1.00 0.00 + C 0.00 1.00 0.00 + C 0.00 0.00 1.00 + C 1.00 0.00 0.00 + C 0.00 0.00 -1.00 + C -1.00 0.00 0.00 + C 0.00 -1.00 0.00 &END COORD &PRINT &SYMMETRY - MOLECULE ALL CHECK_SYMMETRY Oh - &END - &END + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_Oh - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_S4.inp b/tests/QS/regtest-sym-5/G_S4.inp index ba243bfcdc..5fb5deed0d 100644 --- a/tests/QS/regtest-sym-5/G_S4.inp +++ b/tests/QS/regtest-sym-5/G_S4.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_S4 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,25 +21,21 @@ PERIODIC NONE &END CELL &COORD -H 1 0 1 -H 1 0.1 1.1 -H -1 0 1 -H -1 -0.1 1.1 -H 0 1 1 -H -0.1 1 0.9 -H 0 -1 1 -H 0.1 -1 0.9 + H 1 0 1 + H 1 0.1 1.1 + H -1 0 1 + H -1 -0.1 1.1 + H 0 1 1 + H -0.1 1 0.9 + H 0 -1 1 + H 0.1 -1 0.9 &END COORD &PRINT &SYMMETRY - MOLECULE - CHECK_SYMMETRY S4 ALL - &END - &END + CHECK_SYMMETRY S4 + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_S4 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_S6.inp b/tests/QS/regtest-sym-5/G_S6.inp index d5c7674297..5ad387b152 100644 --- a/tests/QS/regtest-sym-5/G_S6.inp +++ b/tests/QS/regtest-sym-5/G_S6.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_S6 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,29 +21,25 @@ PERIODIC NONE &END CELL &COORD -C 0. 1. 0. -C 0.8660254037844386 0.500000000000000 1. -C 0.8660254037844387 -0.50000000000000 0. -C 0. -1. 1. -C -0.8660254037844385 -0.500000000000000 0. -C -0.866025403784439 0.5000000000000000 1. -N -0.5440211108893698 -0.8390715290764524 0.5 -N -0.998667815217146 0.05160033768699969 0.5 -N -0.45464670432777676 0.8906718667634513 0.5 -N 0.5440211108893697 0.8390715290764525 0.5 -N 0.9986678152171461 -0.051600337686997795 0.5 -N 0.4546467043277769 -0.8906718667634512 0.5 + C 0. 1. 0. + C 0.8660254037844386 0.500000000000000 1. + C 0.8660254037844387 -0.50000000000000 0. + C 0. -1. 1. + C -0.8660254037844385 -0.500000000000000 0. + C -0.866025403784439 0.5000000000000000 1. + N -0.5440211108893698 -0.8390715290764524 0.5 + N -0.998667815217146 0.05160033768699969 0.5 + N -0.45464670432777676 0.8906718667634513 0.5 + N 0.5440211108893697 0.8390715290764525 0.5 + N 0.9986678152171461 -0.051600337686997795 0.5 + N 0.4546467043277769 -0.8906718667634512 0.5 &END COORD &PRINT &SYMMETRY - MOLECULE - CHECK_SYMMETRY S6 ALL - &END - &END + CHECK_SYMMETRY S6 + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_S6 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_S8.inp b/tests/QS/regtest-sym-5/G_S8.inp index 821f2b4dcb..d3567b1b4a 100644 --- a/tests/QS/regtest-sym-5/G_S8.inp +++ b/tests/QS/regtest-sym-5/G_S8.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_S8 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,33 +21,29 @@ PERIODIC NONE &END CELL &COORD -H 0.00000 1.00000 1 -He 0.09950 0.99504 0 -H 0.70711 0.70711 1 -He 0.77396 0.63324 2 -H 1.00000 0.00000 1 -He 0.99504 -0.09950 0 -H 0.70711 -0.70711 1 -He 0.63324 -0.77396 2 -H 0.00000 -1.00000 1 -He -0.09950 -0.99504 0 -H -0.70711 -0.70711 1 -He -0.77396 -0.63324 2 -H -1.00000 0.00000 1 -He -0.99504 0.09950 0 -H -0.70711 0.70711 1 -He -0.63324 0.77396 2 + H 0.00000 1.00000 1 + He 0.09950 0.99504 0 + H 0.70711 0.70711 1 + He 0.77396 0.63324 2 + H 1.00000 0.00000 1 + He 0.99504 -0.09950 0 + H 0.70711 -0.70711 1 + He 0.63324 -0.77396 2 + H 0.00000 -1.00000 1 + He -0.09950 -0.99504 0 + H -0.70711 -0.70711 1 + He -0.77396 -0.63324 2 + H -1.00000 0.00000 1 + He -0.99504 0.09950 0 + H -0.70711 0.70711 1 + He -0.63324 0.77396 2 &END COORD &PRINT &SYMMETRY - MOLECULE ALL CHECK_SYMMETRY S8 - &END - &END + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_S8 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_T.inp b/tests/QS/regtest-sym-5/G_T.inp index f76a08e8be..0a53f6a049 100644 --- a/tests/QS/regtest-sym-5/G_T.inp +++ b/tests/QS/regtest-sym-5/G_T.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_T + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,29 +21,25 @@ PERIODIC NONE &END CELL &COORD -C 0.10 0.20 1.00 -C -0.10 -0.20 1.00 -C 1.00 0.10 0.20 -C 1.00 -0.10 -0.20 -C -1.00 -0.10 0.20 -C -1.00 0.10 -0.20 -C 0.20 1.00 0.10 -C -0.20 1.00 -0.10 -C -0.20 -1.00 0.10 -C 0.20 -1.00 -0.10 -C 0.10 -0.20 -1.00 -C -0.10 0.20 -1.00 + C 0.10 0.20 1.00 + C -0.10 -0.20 1.00 + C 1.00 0.10 0.20 + C 1.00 -0.10 -0.20 + C -1.00 -0.10 0.20 + C -1.00 0.10 -0.20 + C 0.20 1.00 0.10 + C -0.20 1.00 -0.10 + C -0.20 -1.00 0.10 + C 0.20 -1.00 -0.10 + C 0.10 -0.20 -1.00 + C -0.10 0.20 -1.00 &END COORD &PRINT &SYMMETRY - MOLECULE - CHECK_SYMMETRY T ALL - &END - &END + CHECK_SYMMETRY T + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_T - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_Td.inp b/tests/QS/regtest-sym-5/G_Td.inp index 9fe85956af..2fe17f0633 100644 --- a/tests/QS/regtest-sym-5/G_Td.inp +++ b/tests/QS/regtest-sym-5/G_Td.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_Td + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,21 +21,17 @@ PERIODIC NONE &END CELL &COORD -H 0.00000000000000 0.00000000000000 1.00000000000000000 -H -0.9428090415820634 0.00000000000000 -0.33333333333333333 -H 0.4714045207910317 0.816496580927726 -0.33333333333333333 -H 0.4714045207910317 -0.816496580927726 -0.33333333333333333 + H 0.00000000000000 0.00000000000000 1.00000000000000000 + H -0.9428090415820634 0.00000000000000 -0.33333333333333333 + H 0.4714045207910317 0.816496580927726 -0.33333333333333333 + H 0.4714045207910317 -0.816496580927726 -0.33333333333333333 &END COORD &PRINT &SYMMETRY - MOLECULE ALL CHECK_SYMMETRY Td - &END - &END + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_Td - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/G_Th.inp b/tests/QS/regtest-sym-5/G_Th.inp index b7fbadec9c..46fdf4460f 100644 --- a/tests/QS/regtest-sym-5/G_Th.inp +++ b/tests/QS/regtest-sym-5/G_Th.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT G_Th + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -16,41 +21,37 @@ PERIODIC NONE &END CELL &COORD -C 1.0000 2.0000 3.0000 -C -1.0000 -2.0000 3.0000 -C 3.0000 1.0000 2.0000 -C 3.0000 -1.0000 -2.0000 -C -3.0000 -1.0000 2.0000 -C -3.0000 1.0000 -2.0000 -C 2.0000 3.0000 1.0000 -C -2.0000 3.0000 -1.0000 -C -2.0000 -3.0000 1.0000 -C 2.0000 -3.0000 -1.0000 -C 1.0000 -2.0000 -3.0000 -C -1.0000 2.0000 -3.0000 -C 1.0000 2.0000 -3.0000 -C -1.0000 -2.0000 -3.0000 -C 3.0000 1.0000 -2.0000 -C 3.0000 -1.0000 2.0000 -C -3.0000 -1.0000 -2.0000 -C -3.0000 1.0000 2.0000 -C 2.0000 3.0000 -1.0000 -C -2.0000 3.0000 1.0000 -C -2.0000 -3.0000 -1.0000 -C 2.0000 -3.0000 1.0000 -C 1.0000 -2.0000 3.0000 -C -1.0000 2.0000 3.0000 + C 1.0000 2.0000 3.0000 + C -1.0000 -2.0000 3.0000 + C 3.0000 1.0000 2.0000 + C 3.0000 -1.0000 -2.0000 + C -3.0000 -1.0000 2.0000 + C -3.0000 1.0000 -2.0000 + C 2.0000 3.0000 1.0000 + C -2.0000 3.0000 -1.0000 + C -2.0000 -3.0000 1.0000 + C 2.0000 -3.0000 -1.0000 + C 1.0000 -2.0000 -3.0000 + C -1.0000 2.0000 -3.0000 + C 1.0000 2.0000 -3.0000 + C -1.0000 -2.0000 -3.0000 + C 3.0000 1.0000 -2.0000 + C 3.0000 -1.0000 2.0000 + C -3.0000 -1.0000 -2.0000 + C -3.0000 1.0000 2.0000 + C 2.0000 3.0000 -1.0000 + C -2.0000 3.0000 1.0000 + C -2.0000 -3.0000 -1.0000 + C 2.0000 -3.0000 1.0000 + C 1.0000 -2.0000 3.0000 + C -1.0000 2.0000 3.0000 &END COORD &PRINT &SYMMETRY - MOLECULE - CHECK_SYMMETRY Th ALL - &END - &END + CHECK_SYMMETRY Th + MOLECULE + &END SYMMETRY + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT G_Th - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/c_8_Fe2P.inp b/tests/QS/regtest-sym-5/c_8_Fe2P.inp index da6d022e4d..97b3ef3956 100644 --- a/tests/QS/regtest-sym-5/c_8_Fe2P.inp +++ b/tests/QS/regtest-sym-5/c_8_Fe2P.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT c_8_Fe2P + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -5,7 +10,7 @@ &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -13,34 +18,30 @@ &END DFT &SUBSYS &CELL -#Fe_2P & C22 & hP9 & P321-D_3^2 #150 & Strukturbereicht II, p. 15 & Original - A 2.92500000 -5.06624861 0.00000000 - B 2.92500000 5.06624861 0.00000000 - C 0.00000000 0.00000000 3.45000000 + #Fe_2P & C22 & hP9 & P321-D_3^2 #150 & Strukturbereicht II, p. 15 & Original + A 2.92500000 -5.06624861 0.00000000 + B 2.92500000 5.06624861 0.00000000 + C 0.00000000 0.00000000 3.45000000 &END CELL &COORD - SCALED -P 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 1.72500000 -P 0.33333333 0.66666667 -0.12500000 2.92500000 1.68874954 -0.43125000 -P 0.66666667 0.33333333 0.12500000 2.92500000 -1.68874954 0.43125000 -Fe 0.26000000 0.00000000 0.00000000 0.76050000 -1.31722464 0.00000000 -Fe 0.00000000 0.26000000 0.00000000 0.76050000 1.31722464 0.00000000 -Fe -0.26000000 -0.26000000 0.00000000 -1.52100000 0.00000000 0.00000000 -Fe 0.60000000 0.00000000 0.50000000 1.75500000 -3.03974917 1.72500000 -Fe 0.00000000 0.60000000 0.50000000 1.75500000 3.03974917 1.72500000 -Fe -0.60000000 -0.60000000 0.50000000 -3.51000000 0.00000000 1.72500000 + SCALED + P 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 1.72500000 + P 0.33333333 0.66666667 -0.12500000 2.92500000 1.68874954 -0.43125000 + P 0.66666667 0.33333333 0.12500000 2.92500000 -1.68874954 0.43125000 + Fe 0.26000000 0.00000000 0.00000000 0.76050000 -1.31722464 0.00000000 + Fe 0.00000000 0.26000000 0.00000000 0.76050000 1.31722464 0.00000000 + Fe -0.26000000 -0.26000000 0.00000000 -1.52100000 0.00000000 0.00000000 + Fe 0.60000000 0.00000000 0.50000000 1.75500000 -3.03974917 1.72500000 + Fe 0.00000000 0.60000000 0.50000000 1.75500000 3.03974917 1.72500000 + Fe -0.60000000 -0.60000000 0.50000000 -3.51000000 0.00000000 1.72500000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 32 - &END - &END + CHECK_SYMMETRY 32 + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_8_Fe2P - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/c_8_Ni3S2.inp b/tests/QS/regtest-sym-5/c_8_Ni3S2.inp index e6c9e95ee2..079106fde7 100644 --- a/tests/QS/regtest-sym-5/c_8_Ni3S2.inp +++ b/tests/QS/regtest-sym-5/c_8_Ni3S2.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_8_Ni3S2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,30 +17,26 @@ &END DFT &SUBSYS &CELL -#Ni_3 S_2 & R32 & D_3^7 & #155 & hP5 - A 2.86550000 -1.65439720 2.37300000 - B 0.00000000 3.30879439 2.37300000 - C -2.86550000 -1.65439720 2.37300000 + #Ni_3 S_2 & R32 & D_3^7 & #155 & hP5 + A 2.86550000 -1.65439720 2.37300000 + B 0.00000000 3.30879439 2.37300000 + C -2.86550000 -1.65439720 2.37300000 &END CELL &COORD - SCALED -S 0.25210000 0.25210000 0.25210000 0.00000000 0.00000000 1.79469990 -S -0.25210000 -0.25210000 -0.25210000 0.00000000 0.00000000 -1.79469990 -Ni 0.24490000 -0.24490000 0.50000000 -0.73098905 -2.04268422 1.18650000 -Ni 0.50000000 0.24490000 -0.24490000 2.13451095 0.38828702 1.18650000 -Ni -0.24490000 0.50000000 0.24490000 -1.40352190 1.65439720 1.18650000 + SCALED + S 0.25210000 0.25210000 0.25210000 0.00000000 0.00000000 1.79469990 + S -0.25210000 -0.25210000 -0.25210000 0.00000000 0.00000000 -1.79469990 + Ni 0.24490000 -0.24490000 0.50000000 -0.73098905 -2.04268422 1.18650000 + Ni 0.50000000 0.24490000 -0.24490000 2.13451095 0.38828702 1.18650000 + Ni -0.24490000 0.50000000 0.24490000 -1.40352190 1.65439720 1.18650000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 32 - &END - &END + CHECK_SYMMETRY 32 + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_8_Ni3S2 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/c_8_aquartz.inp b/tests/QS/regtest-sym-5/c_8_aquartz.inp index 7304184f50..87ff2704a7 100644 --- a/tests/QS/regtest-sym-5/c_8_aquartz.inp +++ b/tests/QS/regtest-sym-5/c_8_aquartz.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_8_aquartz + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,34 +17,30 @@ &END DFT &SUBSYS &CELL -#alpha-SiO_2 (low quartz) & P3_221 (#154, D^6_3) & hP9 - A 2.45670000 -4.25512922 .00000000 - B 2.45670000 4.25512922 .00000000 - C .00000000 .00000000 5.40520000 + #alpha-SiO_2 (low quartz) & P3_221 (#154, D^6_3) & hP9 + A 2.45670000 -4.25512922 .00000000 + B 2.45670000 4.25512922 .00000000 + C .00000000 .00000000 5.40520000 &END CELL &COORD - SCALED -Si .46990000 0.00000000 .66666667 1.15440333 -1.99948522 3.60346667 -Si 0.00000000 .46990000 .33333333 1.15440333 1.99948522 1.80173333 -Si -.46990000 -.46990000 .00000000 -2.30880666 -.00000000 .00000000 -O .41410000 .26810000 .78540000 1.67596074 -.62124887 4.24524408 -O -.26810000 .14600000 .45206667 -.29996307 1.76204901 2.44351075 -O -.14600000 -.41410000 .11873333 -1.37599767 -1.14080014 .64177741 -O .26810000 .41410000 -.78540000 1.67596074 .62124887 -4.24524408 -O -.41410000 -.14600000 -.11873333 -1.37599767 1.14080014 -.64177741 -O .14600000 -.26810000 -.45206667 -.29996307 -1.76204901 -2.44351075 + SCALED + Si .46990000 0.00000000 .66666667 1.15440333 -1.99948522 3.60346667 + Si 0.00000000 .46990000 .33333333 1.15440333 1.99948522 1.80173333 + Si -.46990000 -.46990000 .00000000 -2.30880666 -.00000000 .00000000 + O .41410000 .26810000 .78540000 1.67596074 -.62124887 4.24524408 + O -.26810000 .14600000 .45206667 -.29996307 1.76204901 2.44351075 + O -.14600000 -.41410000 .11873333 -1.37599767 -1.14080014 .64177741 + O .26810000 .41410000 -.78540000 1.67596074 .62124887 -4.24524408 + O -.41410000 -.14600000 -.11873333 -1.37599767 1.14080014 -.64177741 + O .14600000 -.26810000 -.45206667 -.29996307 -1.76204901 -2.44351075 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 32 - &END - &END + CHECK_SYMMETRY 32 + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_8_aquartz - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/c_8_gSe.inp b/tests/QS/regtest-sym-5/c_8_gSe.inp index 6a00120a8c..c41c962ef1 100644 --- a/tests/QS/regtest-sym-5/c_8_gSe.inp +++ b/tests/QS/regtest-sym-5/c_8_gSe.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_8_gSe + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,28 +17,24 @@ &END DFT &SUBSYS &CELL -#gamma Se & P3_21-D_3^6 #152 & hP3 & A8 & Villars and Calvert, Pearson's Handbook IV, 5215 - A 1.90500000 -3.29955679 .00000000 - B 1.90500000 3.29955679 .00000000 - C .00000000 .00000000 5.11000000 + #gamma Se & P3_21-D_3^6 #152 & hP3 & A8 & Villars and Calvert, Pearson's Handbook IV, 5215 + A 1.90500000 -3.29955679 .00000000 + B 1.90500000 3.29955679 .00000000 + C .00000000 .00000000 5.11000000 &END CELL &COORD - SCALED -Se .24860000 .00000000 .33333333 .47358300 -.82026982 1.70333333 -Se .00000000 .24860000 .66666667 .47358300 .82026982 3.40666667 -Se -.24860000 -.24860000 .00000000 -.94716600 .00000000 .00000000 + SCALED + Se .24860000 .00000000 .33333333 .47358300 -.82026982 1.70333333 + Se .00000000 .24860000 .66666667 .47358300 .82026982 3.40666667 + Se -.24860000 -.24860000 .00000000 -.94716600 .00000000 .00000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 32 - &END - &END + CHECK_SYMMETRY 32 + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_8_gSe - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/c_9_LiNbO3.inp b/tests/QS/regtest-sym-5/c_9_LiNbO3.inp index e012598731..6a6da3b12f 100644 --- a/tests/QS/regtest-sym-5/c_9_LiNbO3.inp +++ b/tests/QS/regtest-sym-5/c_9_LiNbO3.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_9_LiNbO3 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,35 +17,31 @@ &END DFT &SUBSYS &CELL -#Ferro-electric LiNbO3 & R3c (#161, C^6_{3v}) & hR10 & Acta Cryst. B50, 405 (1994) - A 2.57565000 -1.48705222 4.62180000 - B 0.00000000 2.97410444 4.62180000 - C -2.57565000 -1.48705222 4.62180000 + #Ferro-electric LiNbO3 & R3c (#161, C^6_{3v}) & hR10 & Acta Cryst. B50, 405 (1994) + A 2.57565000 -1.48705222 4.62180000 + B 0.00000000 2.97410444 4.62180000 + C -2.57565000 -1.48705222 4.62180000 &END CELL &COORD - SCALED -Li 0.30210000 0.30210000 0.30210000 0.00000000 0.00000000 4.18873734 -Li 0.80210000 0.80210000 0.80210000 0.00000000 0.00000000 11.12143734 -Nb 0.01920000 0.01920000 0.01920000 0.00000000 0.00000000 0.26621568 -Nb 0.51920000 0.51920000 0.51920000 0.00000000 0.00000000 7.19891568 -O -0.06681567 0.47913134 -0.16241567 0.24623214 1.76586564 1.15498782 -O 0.47913134 -0.16241567 -0.06681567 1.40616843 -1.09617611 1.15498782 -O -0.16241567 -0.06681567 0.47913134 -1.65240057 -0.66968953 1.15498782 -O 0.97913134 0.43318433 0.33758433 1.65240057 -0.66968953 8.08768782 -O 0.43318433 0.33758433 0.97913134 -1.40616843 -1.09617611 8.08768782 -O 0.33758433 0.97913134 0.43318433 -0.24623214 1.76586564 8.08768782 + SCALED + Li 0.30210000 0.30210000 0.30210000 0.00000000 0.00000000 4.18873734 + Li 0.80210000 0.80210000 0.80210000 0.00000000 0.00000000 11.12143734 + Nb 0.01920000 0.01920000 0.01920000 0.00000000 0.00000000 0.26621568 + Nb 0.51920000 0.51920000 0.51920000 0.00000000 0.00000000 7.19891568 + O -0.06681567 0.47913134 -0.16241567 0.24623214 1.76586564 1.15498782 + O 0.47913134 -0.16241567 -0.06681567 1.40616843 -1.09617611 1.15498782 + O -0.16241567 -0.06681567 0.47913134 -1.65240057 -0.66968953 1.15498782 + O 0.97913134 0.43318433 0.33758433 1.65240057 -0.66968953 8.08768782 + O 0.43318433 0.33758433 0.97913134 -1.40616843 -1.09617611 8.08768782 + O 0.33758433 0.97913134 0.43318433 -0.24623214 1.76586564 8.08768782 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 3m - &END - &END + CHECK_SYMMETRY 3m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_9_LiNbO3 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/c_9_NiS.inp b/tests/QS/regtest-sym-5/c_9_NiS.inp index 14848196cd..d58dacd1e4 100644 --- a/tests/QS/regtest-sym-5/c_9_NiS.inp +++ b/tests/QS/regtest-sym-5/c_9_NiS.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_9_NiS + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,31 +17,27 @@ &END DFT &SUBSYS &CELL -#NiS & B13 & hR6 & R3m - C_{3v}^5 #160 - A 4.80350000 -2.77330202 1.04766667 - B 0.00000000 5.54660404 1.04766667 - C -4.80350000 -2.77330202 1.04766667 + #NiS & B13 & hR6 & R3m - C_{3v}^5 #160 + A 4.80350000 -2.77330202 1.04766667 + B 0.00000000 5.54660404 1.04766667 + C -4.80350000 -2.77330202 1.04766667 &END CELL &COORD - SCALED -Ni 0.38771000 0.65096000 -0.61229000 4.80350000 4.23344553 0.44670411 -Ni 0.38771000 0.38771000 -0.34904000 3.53897862 2.04323026 0.44670411 -Ni 0.65096000 0.38771000 -0.61229000 6.06802137 2.04323026 0.44670411 -S 0.11224000 -0.22448000 0.11224000 0.00000000 -1.86765251 0.00000000 -S 0.11224000 0.11224000 -0.22448000 1.61743452 0.93382626 0.00000000 -S -0.22448000 0.11224000 0.11224000 -1.61743452 0.93382626 0.00000000 + SCALED + Ni 0.38771000 0.65096000 -0.61229000 4.80350000 4.23344553 0.44670411 + Ni 0.38771000 0.38771000 -0.34904000 3.53897862 2.04323026 0.44670411 + Ni 0.65096000 0.38771000 -0.61229000 6.06802137 2.04323026 0.44670411 + S 0.11224000 -0.22448000 0.11224000 0.00000000 -1.86765251 0.00000000 + S 0.11224000 0.11224000 -0.22448000 1.61743452 0.93382626 0.00000000 + S -0.22448000 0.11224000 0.11224000 -1.61743452 0.93382626 0.00000000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 3m - &END - &END + CHECK_SYMMETRY 3m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_9_NiS - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/c_9_moissanite.inp b/tests/QS/regtest-sym-5/c_9_moissanite.inp index 4107170126..e9c1d5e87d 100644 --- a/tests/QS/regtest-sym-5/c_9_moissanite.inp +++ b/tests/QS/regtest-sym-5/c_9_moissanite.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_9_moissanite + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,31 +17,27 @@ &END DFT &SUBSYS &CELL -#CSi (Moissanite-9R) R3m (C^5_{3v}, #160) & hR18 - A 1.50895620 0.87119627 7.39234548 - B -1.50895620 0.87119627 7.39234548 - C 0.00000000 -1.74239254 7.39234548 + #CSi (Moissanite-9R) R3m (C^5_{3v}, #160) & hR18 + A 1.50895620 0.87119627 7.39234548 + B -1.50895620 0.87119627 7.39234548 + C 0.00000000 -1.74239254 7.39234548 &END CELL &COORD - SCALED -C 0.22222222 0.22222222 0.22222222 0.00000000 0.00000000 4.92823032 -C 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C -0.22222222 -0.22222222 -0.22222222 0.00000000 0.00000000 -4.92823032 -Si 0.30555556 0.30555556 0.30555556 0.00000000 0.00000000 6.77631670 -Si 0.08333333 0.08333333 0.08333333 0.00000000 0.00000000 1.84808636 -Si -0.13888889 -0.13888889 -0.13888889 0.00000000 0.00000000 -3.08014395 + SCALED + C 0.22222222 0.22222222 0.22222222 0.00000000 0.00000000 4.92823032 + C 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + C -0.22222222 -0.22222222 -0.22222222 0.00000000 0.00000000 -4.92823032 + Si 0.30555556 0.30555556 0.30555556 0.00000000 0.00000000 6.77631670 + Si 0.08333333 0.08333333 0.08333333 0.00000000 0.00000000 1.84808636 + Si -0.13888889 -0.13888889 -0.13888889 0.00000000 0.00000000 -3.08014395 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY 3m - &END - &END + CHECK_SYMMETRY 3m + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_9_moissanite - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-sym-5/c_s24_CrCl3.inp b/tests/QS/regtest-sym-5/c_s24_CrCl3.inp index 0e6842d2fa..09b393fb72 100644 --- a/tests/QS/regtest-sym-5/c_s24_CrCl3.inp +++ b/tests/QS/regtest-sym-5/c_s24_CrCl3.inp @@ -1,10 +1,15 @@ +&GLOBAL + PROJECT c_s24_CrCl3 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF MAX_SCF 0 @@ -12,49 +17,45 @@ &END DFT &SUBSYS &CELL -#Cr Cl_3 & P3_112 & D_3^3 & #51 & D0_4 & hP24 & Struk II 24 => findsym - A 3.00000000 -5.19615242 0.00000000 - B 3.00000000 5.19615242 0.00000000 - C 0.00000000 0.00000000 17.30000000 + #Cr Cl_3 & P3_112 & D_3^3 & #51 & D0_4 & hP24 & Struk II 24 => findsym + A 3.00000000 -5.19615242 0.00000000 + B 3.00000000 5.19615242 0.00000000 + C 0.00000000 0.00000000 17.30000000 &END CELL &COORD - SCALED -Cr -0.22222222 0.22222222 0.33333333 0.00000000 2.30940105 5.76666661 -Cr -0.22222222 -0.44444444 0.66666667 -1.99999998 -1.15470053 11.53333339 -Cr 0.44444444 0.22222222 0.00000000 1.99999998 -1.15470053 0.00000000 -Cr 0.44444444 -0.44444444 0.33333333 0.00000000 -4.61880210 5.76666661 -Cr 0.44444444 0.88888889 0.66666667 3.99999999 2.30940110 11.53333339 -Cr -0.88888889 -0.44444444 0.00000000 -3.99999999 2.30940110 0.00000000 -Cl 0.44444444 0.22222222 -0.26000000 1.99999998 -1.15470053 -4.49800000 -Cl -0.22222222 0.22222222 0.07333333 0.00000000 2.30940105 1.26866661 -Cl -0.22222222 -0.44444444 0.40666667 -1.99999998 -1.15470053 7.03533339 -Cl -0.22222222 -0.44444444 0.92666667 -1.99999998 -1.15470053 16.03133339 -Cl -0.22222222 0.22222222 0.59333333 0.00000000 2.30940105 10.26466661 -Cl 0.44444444 0.22222222 0.26000000 1.99999998 -1.15470053 4.49800000 -Cl 0.11111111 -0.44444444 -0.26000000 -0.99999999 -2.88675132 -4.49800000 -Cl 0.44444444 0.55555556 0.07333333 3.00000000 0.57735032 1.26866661 -Cl -0.55555556 -0.11111111 0.40666667 -2.00000001 2.30940110 7.03533339 -Cl 0.44444444 -0.11111111 0.92666667 0.99999999 -2.88675132 16.03133339 -Cl -0.55555556 -0.44444444 0.59333333 -3.00000000 0.57735032 10.26466661 -Cl 0.11111111 0.55555556 0.26000000 2.00000001 2.30940110 4.49800000 -Cl -0.22222222 -0.11111111 -0.26000000 -0.99999999 0.57735026 -4.49800000 -Cl 0.11111111 -0.11111111 0.07333333 0.00000000 -1.15470053 1.26866661 -Cl 0.11111111 0.22222222 0.40666667 0.99999999 0.57735026 7.03533339 -Cl 0.11111111 0.22222222 0.92666667 0.99999999 0.57735026 16.03133339 -Cl 0.11111111 -0.11111111 0.59333333 0.00000000 -1.15470053 10.26466661 -Cl -0.22222222 -0.11111111 0.26000000 -0.99999999 0.57735026 4.49800000 + SCALED + Cr -0.22222222 0.22222222 0.33333333 0.00000000 2.30940105 5.76666661 + Cr -0.22222222 -0.44444444 0.66666667 -1.99999998 -1.15470053 11.53333339 + Cr 0.44444444 0.22222222 0.00000000 1.99999998 -1.15470053 0.00000000 + Cr 0.44444444 -0.44444444 0.33333333 0.00000000 -4.61880210 5.76666661 + Cr 0.44444444 0.88888889 0.66666667 3.99999999 2.30940110 11.53333339 + Cr -0.88888889 -0.44444444 0.00000000 -3.99999999 2.30940110 0.00000000 + Cl 0.44444444 0.22222222 -0.26000000 1.99999998 -1.15470053 -4.49800000 + Cl -0.22222222 0.22222222 0.07333333 0.00000000 2.30940105 1.26866661 + Cl -0.22222222 -0.44444444 0.40666667 -1.99999998 -1.15470053 7.03533339 + Cl -0.22222222 -0.44444444 0.92666667 -1.99999998 -1.15470053 16.03133339 + Cl -0.22222222 0.22222222 0.59333333 0.00000000 2.30940105 10.26466661 + Cl 0.44444444 0.22222222 0.26000000 1.99999998 -1.15470053 4.49800000 + Cl 0.11111111 -0.44444444 -0.26000000 -0.99999999 -2.88675132 -4.49800000 + Cl 0.44444444 0.55555556 0.07333333 3.00000000 0.57735032 1.26866661 + Cl -0.55555556 -0.11111111 0.40666667 -2.00000001 2.30940110 7.03533339 + Cl 0.44444444 -0.11111111 0.92666667 0.99999999 -2.88675132 16.03133339 + Cl -0.55555556 -0.44444444 0.59333333 -3.00000000 0.57735032 10.26466661 + Cl 0.11111111 0.55555556 0.26000000 2.00000001 2.30940110 4.49800000 + Cl -0.22222222 -0.11111111 -0.26000000 -0.99999999 0.57735026 -4.49800000 + Cl 0.11111111 -0.11111111 0.07333333 0.00000000 -1.15470053 1.26866661 + Cl 0.11111111 0.22222222 0.40666667 0.99999999 0.57735026 7.03533339 + Cl 0.11111111 0.22222222 0.92666667 0.99999999 0.57735026 16.03133339 + Cl 0.11111111 -0.11111111 0.59333333 0.00000000 -1.15470053 10.26466661 + Cl -0.22222222 -0.11111111 0.26000000 -0.99999999 0.57735026 4.49800000 &END COORD &PRINT &SYMMETRY - CHECK_SYMMETRY NONE - &END - &END + CHECK_SYMMETRY NONE + &END SYMMETRY + &END PRINT &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c_s24_CrCl3 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-tddfpt-2/ch2o_pbe0_rks_s_tddfpt.inp b/tests/QS/regtest-tddfpt-2/ch2o_pbe0_rks_s_tddfpt.inp index 0970d2e0bc..a5fee0752c 100644 --- a/tests/QS/regtest-tddfpt-2/ch2o_pbe0_rks_s_tddfpt.inp +++ b/tests/QS/regtest-tddfpt-2/ch2o_pbe0_rks_s_tddfpt.inp @@ -1,73 +1,57 @@ &GLOBAL + PRINT_LEVEL low PROJECT ch2o_pbe0_rks_s_tddfpt RUN_TYPE energy - PRINT_LEVEL low &END GLOBAL &FORCE_EVAL METHOD Quickstep - - &PROPERTIES - &TDDFPT - NSTATES 3 - MAX_ITER 10 - CONVERGENCE [eV] 1.0e-3 - &END TDDFPT - &END PROPERTIES - &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL - &MGRID CUTOFF 200 &END MGRID - + &POISSON + PERIODIC none + POISSON_SOLVER wavelet + &END POISSON &QS METHOD gpw &END QS - &SCF - MAX_SCF 30 - EPS_SCF 1e-7 + EPS_SCF 1e-7 + MAX_SCF 30 SCF_GUESS atomic &END SCF - - &POISSON - PERIODIC none - POISSON_SOLVER wavelet - &END POISSON - &XC - &XC_FUNCTIONAL pbe0 - &END XC_FUNCTIONAL - &HF &SCREENING EPS_SCHWARZ 1.0E-10 &END SCREENING &END HF + &XC_FUNCTIONAL pbe0 + &END XC_FUNCTIONAL &END XC &END DFT - + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-3 + MAX_ITER 10 + NSTATES 3 + &END TDDFPT + &END PROPERTIES &SUBSYS - &TOPOLOGY - &CENTER_COORDINATES - &END CENTER_COORDINATES - &END TOPOLOGY - &CELL ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL - &COORD - O 0.9588431900 1.1234806613 1.8643358699 - C 1.0045827842 1.0372747429 0.6713062328 - H 1.0304990091 1.9328340670 0.0202209074 - H 1.0234151411 0.0574091066 0.1554705073 + O 0.9588431900 1.1234806613 1.8643358699 + C 1.0045827842 1.0372747429 0.6713062328 + H 1.0304990091 1.9328340670 0.0202209074 + H 1.0234151411 0.0574091066 0.1554705073 &END COORD - &KIND O BASIS_SET DZVP-GTH POTENTIAL GTH-PBE-q6 @@ -80,5 +64,9 @@ BASIS_SET DZVP-GTH POTENTIAL GTH-PBE-q1 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-tddfpt-2/ch2o_pbe0_rks_s_tddfpt_admm.inp b/tests/QS/regtest-tddfpt-2/ch2o_pbe0_rks_s_tddfpt_admm.inp index 2bd272a5eb..8cdd3305ce 100644 --- a/tests/QS/regtest-tddfpt-2/ch2o_pbe0_rks_s_tddfpt_admm.inp +++ b/tests/QS/regtest-tddfpt-2/ch2o_pbe0_rks_s_tddfpt_admm.inp @@ -1,85 +1,66 @@ &GLOBAL + PRINT_LEVEL low PROJECT ch2o_pbe0_rks_s_tddfpt_admm RUN_TYPE energy - PRINT_LEVEL low &END GLOBAL &FORCE_EVAL METHOD Quickstep - - &PROPERTIES - &TDDFPT - NSTATES 2 - MAX_ITER 10 - CONVERGENCE [eV] 1.0e-3 - - NPROC_STATE 1 - &END TDDFPT - &END PROPERTIES - &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS BASIS_SET_FILE_NAME BASIS_ADMM POTENTIAL_FILE_NAME POTENTIAL - + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD none + METHOD basis_projection + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 200 &END MGRID - + &POISSON + PERIODIC none + POISSON_SOLVER wavelet + &END POISSON &QS METHOD gpw &END QS - &SCF - MAX_SCF 30 - EPS_SCF 1e-7 + EPS_SCF 1e-7 + MAX_SCF 30 SCF_GUESS atomic &END SCF - - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD basis_projection - ADMM_PURIFICATION_METHOD none - &END - - &POISSON - PERIODIC none - POISSON_SOLVER wavelet - &END POISSON - &XC - &XC_FUNCTIONAL pbe0 - &END XC_FUNCTIONAL - - &XC_GRID - XC_DERIV SPLINE2_SMOOTH - &END XC_GRID - &HF &SCREENING EPS_SCHWARZ 1.0E-10 &END SCREENING &END HF + &XC_FUNCTIONAL pbe0 + &END XC_FUNCTIONAL + &XC_GRID + XC_DERIV SPLINE2_SMOOTH + &END XC_GRID &END XC &END DFT - + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-3 + MAX_ITER 10 + NPROC_STATE 1 + NSTATES 2 + &END TDDFPT + &END PROPERTIES &SUBSYS - &TOPOLOGY - &CENTER_COORDINATES - &END CENTER_COORDINATES - &END TOPOLOGY - &CELL ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL - &COORD - O 0.9588431900 1.1234806613 1.8643358699 - C 1.0045827842 1.0372747429 0.6713062328 - H 1.0304990091 1.9328340670 0.0202209074 - H 1.0234151411 0.0574091066 0.1554705073 + O 0.9588431900 1.1234806613 1.8643358699 + C 1.0045827842 1.0372747429 0.6713062328 + H 1.0304990091 1.9328340670 0.0202209074 + H 1.0234151411 0.0574091066 0.1554705073 &END COORD - &KIND O BASIS_SET aug-TZV2P-GTH BASIS_SET AUX_FIT aug-cFIT3 @@ -95,5 +76,9 @@ BASIS_SET AUX_FIT aug-cFIT3 POTENTIAL GTH-PBE-q1 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-tddfpt-2/ch2o_pbe0_rks_s_tddfpt_admm2.inp b/tests/QS/regtest-tddfpt-2/ch2o_pbe0_rks_s_tddfpt_admm2.inp index a7a1dfadfc..1c25eb82ce 100644 --- a/tests/QS/regtest-tddfpt-2/ch2o_pbe0_rks_s_tddfpt_admm2.inp +++ b/tests/QS/regtest-tddfpt-2/ch2o_pbe0_rks_s_tddfpt_admm2.inp @@ -1,88 +1,69 @@ &GLOBAL + PRINT_LEVEL low PROJECT ch2o_pbe0_rks_s_tddfpt_admm2 RUN_TYPE energy - PRINT_LEVEL low &END GLOBAL &FORCE_EVAL METHOD Quickstep - - &PROPERTIES - &TDDFPT - NSTATES 2 - MAX_ITER 10 - CONVERGENCE [eV] 1.0e-3 - - &MGRID - NGRIDS 2 - CUTOFF 50 - &END MGRID - &END TDDFPT - &END PROPERTIES - &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS BASIS_SET_FILE_NAME BASIS_ADMM POTENTIAL_FILE_NAME POTENTIAL - + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD none + METHOD basis_projection + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 200 &END MGRID - + &POISSON + PERIODIC none + POISSON_SOLVER wavelet + &END POISSON &QS METHOD gpw &END QS - &SCF - MAX_SCF 30 - EPS_SCF 1e-7 + EPS_SCF 1e-7 + MAX_SCF 30 SCF_GUESS atomic &END SCF - - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD basis_projection - ADMM_PURIFICATION_METHOD none - &END - - &POISSON - PERIODIC none - POISSON_SOLVER wavelet - &END POISSON - &XC - &XC_FUNCTIONAL pbe0 - &END XC_FUNCTIONAL - - &XC_GRID - XC_DERIV SPLINE2_SMOOTH - &END XC_GRID - &HF &SCREENING EPS_SCHWARZ 1.0E-10 &END SCREENING &END HF + &XC_FUNCTIONAL pbe0 + &END XC_FUNCTIONAL + &XC_GRID + XC_DERIV SPLINE2_SMOOTH + &END XC_GRID &END XC &END DFT - + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-3 + MAX_ITER 10 + NSTATES 2 + &MGRID + CUTOFF 50 + NGRIDS 2 + &END MGRID + &END TDDFPT + &END PROPERTIES &SUBSYS - &TOPOLOGY - &CENTER_COORDINATES - &END CENTER_COORDINATES - &END TOPOLOGY - &CELL ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL - &COORD - O 0.9588431900 1.1234806613 1.8643358699 - C 1.0045827842 1.0372747429 0.6713062328 - H 1.0304990091 1.9328340670 0.0202209074 - H 1.0234151411 0.0574091066 0.1554705073 + O 0.9588431900 1.1234806613 1.8643358699 + C 1.0045827842 1.0372747429 0.6713062328 + H 1.0304990091 1.9328340670 0.0202209074 + H 1.0234151411 0.0574091066 0.1554705073 &END COORD - &KIND O BASIS_SET aug-TZV2P-GTH BASIS_SET AUX_FIT aug-cFIT3 @@ -98,5 +79,9 @@ BASIS_SET AUX_FIT aug-cFIT3 POTENTIAL GTH-PBE-q1 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-tddfpt-2/ch2o_pbe0_rks_t_tddfpt.inp b/tests/QS/regtest-tddfpt-2/ch2o_pbe0_rks_t_tddfpt.inp index 32503098ac..a54697821c 100644 --- a/tests/QS/regtest-tddfpt-2/ch2o_pbe0_rks_t_tddfpt.inp +++ b/tests/QS/regtest-tddfpt-2/ch2o_pbe0_rks_t_tddfpt.inp @@ -1,78 +1,61 @@ &GLOBAL + PRINT_LEVEL low PROJECT ch2o_pbe0_rks_t_tddfpt RUN_TYPE energy - PRINT_LEVEL low &END GLOBAL &FORCE_EVAL METHOD Quickstep - - &PROPERTIES - &TDDFPT - RKS_TRIPLETS .true. - NSTATES 3 - MAX_ITER 10 - CONVERGENCE [eV] 1.0e-3 - &END TDDFPT - &END PROPERTIES - &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL - &MGRID CUTOFF 200 &END MGRID - + &POISSON + PERIODIC none + POISSON_SOLVER wavelet + &END POISSON &QS METHOD gpw &END QS - &SCF - MAX_SCF 30 - EPS_SCF 1e-7 + EPS_SCF 1e-7 + MAX_SCF 30 SCF_GUESS atomic &END SCF - - &POISSON - PERIODIC none - POISSON_SOLVER wavelet - &END POISSON - &XC - &XC_FUNCTIONAL pbe0 - &END XC_FUNCTIONAL - - &XC_GRID - XC_DERIV SPLINE3_SMOOTH - &END XC_GRID - &HF &SCREENING EPS_SCHWARZ 1.0E-10 &END SCREENING &END HF + &XC_FUNCTIONAL pbe0 + &END XC_FUNCTIONAL + &XC_GRID + XC_DERIV SPLINE3_SMOOTH + &END XC_GRID &END XC &END DFT - + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-3 + MAX_ITER 10 + NSTATES 3 + RKS_TRIPLETS .true. + &END TDDFPT + &END PROPERTIES &SUBSYS - &TOPOLOGY - &CENTER_COORDINATES - &END CENTER_COORDINATES - &END TOPOLOGY - &CELL ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL - &COORD - O 0.9588431900 1.1234806613 1.8643358699 - C 1.0045827842 1.0372747429 0.6713062328 - H 1.0304990091 1.9328340670 0.0202209074 - H 1.0234151411 0.0574091066 0.1554705073 + O 0.9588431900 1.1234806613 1.8643358699 + C 1.0045827842 1.0372747429 0.6713062328 + H 1.0304990091 1.9328340670 0.0202209074 + H 1.0234151411 0.0574091066 0.1554705073 &END COORD - &KIND O BASIS_SET DZVP-GTH POTENTIAL GTH-PBE-q6 @@ -85,5 +68,9 @@ BASIS_SET DZVP-GTH POTENTIAL GTH-PBE-q1 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-tddfpt-2/ch2o_pbe_rks_s_tddfpt.inp b/tests/QS/regtest-tddfpt-2/ch2o_pbe_rks_s_tddfpt.inp index a102959463..8b5a278e43 100644 --- a/tests/QS/regtest-tddfpt-2/ch2o_pbe_rks_s_tddfpt.inp +++ b/tests/QS/regtest-tddfpt-2/ch2o_pbe_rks_s_tddfpt.inp @@ -1,71 +1,55 @@ &GLOBAL + PRINT_LEVEL low PROJECT ch2o_pbe_rks_s_tddfpt RUN_TYPE energy - PRINT_LEVEL low &END GLOBAL &FORCE_EVAL METHOD Quickstep - - &PROPERTIES - &TDDFPT - NSTATES 3 - MAX_ITER 10 - CONVERGENCE [eV] 1.0e-3 - &END TDDFPT - &END PROPERTIES - &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL - &MGRID CUTOFF 200 &END MGRID - + &POISSON + PERIODIC none + POISSON_SOLVER wavelet + &END POISSON &QS METHOD gpw &END QS - &SCF - MAX_SCF 30 - EPS_SCF 1e-7 + EPS_SCF 1e-7 + MAX_SCF 30 SCF_GUESS atomic &END SCF - - &POISSON - PERIODIC none - POISSON_SOLVER wavelet - &END POISSON - &XC &XC_FUNCTIONAL pbe &END XC_FUNCTIONAL - &XC_GRID XC_DERIV SPLINE2 &END XC_GRID &END XC &END DFT - + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-3 + MAX_ITER 10 + NSTATES 3 + &END TDDFPT + &END PROPERTIES &SUBSYS - &TOPOLOGY - &CENTER_COORDINATES - &END CENTER_COORDINATES - &END TOPOLOGY - &CELL ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL - &COORD - O 0.094933 -0.000368 0.895642 - C -0.031077 -0.000121 -0.307326 - H -0.090437 0.947608 -0.895642 - H -0.094933 -0.947608 -0.895562 + O 0.094933 -0.000368 0.895642 + C -0.031077 -0.000121 -0.307326 + H -0.090437 0.947608 -0.895642 + H -0.094933 -0.947608 -0.895562 &END COORD - &KIND O BASIS_SET aug-TZV2P-GTH POTENTIAL GTH-PBE-q6 @@ -78,5 +62,9 @@ BASIS_SET aug-TZV2P-GTH POTENTIAL GTH-PBE-q1 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-tddfpt-2/ch2o_pbe_rks_t_tddfpt.inp b/tests/QS/regtest-tddfpt-2/ch2o_pbe_rks_t_tddfpt.inp index 97a2780bf8..4d12fe0ac6 100644 --- a/tests/QS/regtest-tddfpt-2/ch2o_pbe_rks_t_tddfpt.inp +++ b/tests/QS/regtest-tddfpt-2/ch2o_pbe_rks_t_tddfpt.inp @@ -1,72 +1,56 @@ &GLOBAL + PRINT_LEVEL low PROJECT ch2o_pbe_rks_t_tddfpt RUN_TYPE energy - PRINT_LEVEL low &END GLOBAL &FORCE_EVAL METHOD Quickstep - - &PROPERTIES - &TDDFPT - RKS_TRIPLETS .true. - NSTATES 3 - MAX_ITER 10 - CONVERGENCE [eV] 1.0e-3 - &END TDDFPT - &END PROPERTIES - &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL - &MGRID CUTOFF 200 &END MGRID - + &POISSON + PERIODIC none + POISSON_SOLVER wavelet + &END POISSON &QS METHOD gpw &END QS - &SCF - MAX_SCF 30 - EPS_SCF 1e-7 + EPS_SCF 1e-7 + MAX_SCF 30 SCF_GUESS atomic &END SCF - - &POISSON - PERIODIC none - POISSON_SOLVER wavelet - &END POISSON - &XC &XC_FUNCTIONAL pbe &END XC_FUNCTIONAL - &XC_GRID XC_DERIV SPLINE3 &END XC_GRID &END XC &END DFT - + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-3 + MAX_ITER 10 + NSTATES 3 + RKS_TRIPLETS .true. + &END TDDFPT + &END PROPERTIES &SUBSYS - &TOPOLOGY - &CENTER_COORDINATES - &END CENTER_COORDINATES - &END TOPOLOGY - &CELL ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL - &COORD - O 0.094933 -0.000368 0.895642 - C -0.031077 -0.000121 -0.307326 - H -0.090437 0.947608 -0.895642 - H -0.094933 -0.947608 -0.895562 + O 0.094933 -0.000368 0.895642 + C -0.031077 -0.000121 -0.307326 + H -0.090437 0.947608 -0.895642 + H -0.094933 -0.947608 -0.895562 &END COORD - &KIND O BASIS_SET aug-TZV2P-GTH POTENTIAL GTH-PBE-q6 @@ -79,5 +63,9 @@ BASIS_SET aug-TZV2P-GTH POTENTIAL GTH-PBE-q1 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-tddfpt-2/no_pbe_uks_d_tddfpt.inp b/tests/QS/regtest-tddfpt-2/no_pbe_uks_d_tddfpt.inp index 1a8f455f40..09341c07b0 100644 --- a/tests/QS/regtest-tddfpt-2/no_pbe_uks_d_tddfpt.inp +++ b/tests/QS/regtest-tddfpt-2/no_pbe_uks_d_tddfpt.inp @@ -1,70 +1,56 @@ &GLOBAL + PRINT_LEVEL low PROJECT no_pbe_uks_d_tddfpt RUN_TYPE energy - PRINT_LEVEL low &END GLOBAL &FORCE_EVAL METHOD Quickstep - - &PROPERTIES - &TDDFPT - NSTATES 3 - MAX_ITER 10 - CONVERGENCE [eV] 1.0e-3 - &END TDDFPT - &END PROPERTIES - &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS + MULTIPLICITY 2 POTENTIAL_FILE_NAME POTENTIAL UKS .true. - MULTIPLICITY 2 - &MGRID CUTOFF 200 &END MGRID - + &POISSON + PERIODIC none + POISSON_SOLVER wavelet + &END POISSON &QS METHOD gpw &END QS &SCF EPS_SCF 1.0E-7 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 30 + MAX_SCF 30 SCF_GUESS atomic &END SCF - &POISSON - PERIODIC none - POISSON_SOLVER wavelet - &END POISSON - &XC &XC_FUNCTIONAL pbe &END XC_FUNCTIONAL - &XC_GRID XC_DERIV SPLINE2_SMOOTH &END XC_GRID &END XC &END DFT - + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-3 + MAX_ITER 10 + NSTATES 3 + &END TDDFPT + &END PROPERTIES &SUBSYS - &TOPOLOGY - &CENTER_COORDINATES - &END CENTER_COORDINATES - &END TOPOLOGY - &CELL ABC 5.0 5.0 5.0 PERIODIC NONE &END CELL - &COORD - N 0.000000 0.300000 -0.619815 - O 0.100000 0.000000 0.542338 + N 0.000000 0.300000 -0.619815 + O 0.100000 0.000000 0.542338 &END COORD - &KIND O BASIS_SET aug-TZV2P-GTH POTENTIAL GTH-PBE-q6 @@ -73,5 +59,9 @@ BASIS_SET aug-TZV2P-GTH POTENTIAL GTH-PBE-q5 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-tddfpt-3/ch2o_t1.inp b/tests/QS/regtest-tddfpt-3/ch2o_t1.inp index 06e05b2ce2..e5a5665e1f 100644 --- a/tests/QS/regtest-tddfpt-3/ch2o_t1.inp +++ b/tests/QS/regtest-tddfpt-3/ch2o_t1.inp @@ -1,39 +1,27 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT CH2O_t-1 RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - NSTATES 2 - MAX_ITER 500 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS T - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - 2ND_DERIV_ANALYTICAL F - &END XC - &END TDDFPT - &END PROPERTIES &DFT - LSD BASIS_SET_FILE_NAME GTH_BASIS_SETS + LSD POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS &END QS - &POISSON - POISSON_SOLVER MT - PERIODIC NONE - &END POISSON &SCF - MAX_SCF 100 EPS_SCF 1.e-5 + MAX_SCF 100 SCF_GUESS ATOMIC &END SCF &XC @@ -41,20 +29,29 @@ &END XC_FUNCTIONAL &END XC &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + MAX_ITER 500 + NSTATES 2 + RKS_TRIPLETS T + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + 2ND_DERIV_ANALYTICAL F + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 PERIODIC NONE &END CELL - &TOPOLOGY - &CENTER_COORDINATES - &END - &END TOPOLOGY &COORD - O 0.094933 -0.000368 0.895642 - C -0.031077 -0.000121 -0.307326 - H -0.090437 0.947608 -0.895642 - H -0.094933 -0.947608 -0.895562 + O 0.094933 -0.000368 0.895642 + C -0.031077 -0.000121 -0.307326 + H -0.090437 0.947608 -0.895642 + H -0.094933 -0.947608 -0.895562 &END COORD &KIND O BASIS_SET DZVP-GTH @@ -68,5 +65,9 @@ BASIS_SET DZVP-GTH POTENTIAL GTH-PBE-q1 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-tddfpt-3/ch2o_t2.inp b/tests/QS/regtest-tddfpt-3/ch2o_t2.inp index fb6e40bd14..37f1e3a371 100644 --- a/tests/QS/regtest-tddfpt-3/ch2o_t2.inp +++ b/tests/QS/regtest-tddfpt-3/ch2o_t2.inp @@ -1,38 +1,26 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT CH2O_t-1 RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - NSTATES 2 - MAX_ITER 500 - CONVERGENCE [eV] 1.0e-6 - RKS_TRIPLETS T - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - 2ND_DERIV_ANALYTICAL F - &END XC - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS &END QS - &POISSON - POISSON_SOLVER MT - PERIODIC NONE - &END POISSON &SCF - MAX_SCF 100 EPS_SCF 1.e-5 + MAX_SCF 100 SCF_GUESS ATOMIC &END SCF &XC @@ -40,20 +28,29 @@ &END XC_FUNCTIONAL &END XC &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-6 + MAX_ITER 500 + NSTATES 2 + RKS_TRIPLETS T + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + 2ND_DERIV_ANALYTICAL F + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 PERIODIC NONE &END CELL - &TOPOLOGY - &CENTER_COORDINATES - &END - &END TOPOLOGY &COORD - O 0.094933 -0.000368 0.895642 - C -0.031077 -0.000121 -0.307326 - H -0.090437 0.947608 -0.895642 - H -0.094933 -0.947608 -0.895562 + O 0.094933 -0.000368 0.895642 + C -0.031077 -0.000121 -0.307326 + H -0.090437 0.947608 -0.895642 + H -0.094933 -0.947608 -0.895562 &END COORD &KIND O BASIS_SET DZVP-GTH @@ -67,5 +64,9 @@ BASIS_SET DZVP-GTH POTENTIAL GTH-PBE-q1 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-tddfpt-3/ch2o_t3.inp b/tests/QS/regtest-tddfpt-3/ch2o_t3.inp index a9c12c740a..94954067b6 100644 --- a/tests/QS/regtest-tddfpt-3/ch2o_t3.inp +++ b/tests/QS/regtest-tddfpt-3/ch2o_t3.inp @@ -1,39 +1,27 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT CH2O_t-1 RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - NSTATES 2 - MAX_ITER 500 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS T - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - 2ND_DERIV_ANALYTICAL T - &END XC - &END TDDFPT - &END PROPERTIES &DFT - LSD BASIS_SET_FILE_NAME GTH_BASIS_SETS + LSD POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 250 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS &END QS - &POISSON - POISSON_SOLVER MT - PERIODIC NONE - &END POISSON &SCF - MAX_SCF 100 EPS_SCF 1.e-5 + MAX_SCF 100 SCF_GUESS ATOMIC &END SCF &XC @@ -41,20 +29,29 @@ &END XC_FUNCTIONAL &END XC &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + MAX_ITER 500 + NSTATES 2 + RKS_TRIPLETS T + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + 2ND_DERIV_ANALYTICAL T + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL - &TOPOLOGY - &CENTER_COORDINATES - &END - &END TOPOLOGY &COORD - O 0.094933 -0.000368 0.895642 - C -0.031077 -0.000121 -0.307326 - H -0.090437 0.947608 -0.895642 - H -0.094933 -0.947608 -0.895562 + O 0.094933 -0.000368 0.895642 + C -0.031077 -0.000121 -0.307326 + H -0.090437 0.947608 -0.895642 + H -0.094933 -0.947608 -0.895562 &END COORD &KIND O BASIS_SET DZVP-GTH @@ -68,5 +65,9 @@ BASIS_SET DZVP-GTH POTENTIAL GTH-PBE-q1 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-tddfpt-3/ch2o_t4.inp b/tests/QS/regtest-tddfpt-3/ch2o_t4.inp index d6210ca24a..119af7cffc 100644 --- a/tests/QS/regtest-tddfpt-3/ch2o_t4.inp +++ b/tests/QS/regtest-tddfpt-3/ch2o_t4.inp @@ -1,38 +1,26 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT CH2O_t-1 RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - NSTATES 2 - MAX_ITER 500 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS T - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - 2ND_DERIV_ANALYTICAL T - &END XC - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 250 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS &END QS - &POISSON - POISSON_SOLVER MT - PERIODIC NONE - &END POISSON &SCF - MAX_SCF 100 EPS_SCF 1.e-5 + MAX_SCF 100 SCF_GUESS ATOMIC &END SCF &XC @@ -40,20 +28,29 @@ &END XC_FUNCTIONAL &END XC &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + MAX_ITER 500 + NSTATES 2 + RKS_TRIPLETS T + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + 2ND_DERIV_ANALYTICAL T + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL - &TOPOLOGY - &CENTER_COORDINATES - &END - &END TOPOLOGY &COORD - O 0.094933 -0.000368 0.895642 - C -0.031077 -0.000121 -0.307326 - H -0.090437 0.947608 -0.895642 - H -0.094933 -0.947608 -0.895562 + O 0.094933 -0.000368 0.895642 + C -0.031077 -0.000121 -0.307326 + H -0.090437 0.947608 -0.895642 + H -0.094933 -0.947608 -0.895562 &END COORD &KIND O BASIS_SET DZVP-GTH @@ -67,5 +64,9 @@ BASIS_SET DZVP-GTH POTENTIAL GTH-PBE-q1 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-tddfpt-3/h2o_fxc_gga.inp b/tests/QS/regtest-tddfpt-3/h2o_fxc_gga.inp index 6d7e706562..fdde25362f 100644 --- a/tests/QS/regtest-tddfpt-3/h2o_fxc_gga.inp +++ b/tests/QS/regtest-tddfpt-3/h2o_fxc_gga.inp @@ -1,28 +1,11 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT H2O RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - NSTATES 3 - MAX_ITER 50 - CONVERGENCE 1.0e-08 - &XC - &XC_KERNEL GGAfxc - SCALE_X 0.80 - SCALE_C 1.0 - GAMMA 0.004, 0.006, 0.250 - C_XAA 1.000, 0.635, 0.940 - C_CAB 1.000, 0.755,-4.600 - C_CAA 0.170, 2.355,-2.550 - &END XC_KERNEL - &END XC - &END TDDFPT - &END PROPERTIES - &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL @@ -31,26 +14,43 @@ REL_CUTOFF 40 &END MGRID &QS - METHOD GPW - EPS_DEFAULT 1.E-14 + EPS_DEFAULT 1.E-14 + METHOD GPW &END QS &SCF - MAX_SCF 100 EPS_SCF 1.E-6 + MAX_SCF 100 &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE 1.0e-08 + MAX_ITER 50 + NSTATES 3 + &XC + &XC_KERNEL GGAfxc + C_CAA 0.170, 2.355,-2.550 + C_CAB 1.000, 0.755,-4.600 + C_XAA 1.000, 0.635, 0.940 + GAMMA 0.004, 0.006, 0.250 + SCALE_C 1.0 + SCALE_X 0.80 + &END XC_KERNEL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-GTH-PADE diff --git a/tests/QS/regtest-tddfpt-3/h2o_fxc_lda.inp b/tests/QS/regtest-tddfpt-3/h2o_fxc_lda.inp index 6a946dd3c8..d96b3215e1 100644 --- a/tests/QS/regtest-tddfpt-3/h2o_fxc_lda.inp +++ b/tests/QS/regtest-tddfpt-3/h2o_fxc_lda.inp @@ -1,22 +1,11 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT H2O RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - NSTATES 3 - MAX_ITER 50 - CONVERGENCE 1.0e-5 - &XC - &XC_KERNEL LDAfxc - &END XC_KERNEL - &END XC - &END TDDFPT - &END PROPERTIES - &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL @@ -25,7 +14,7 @@ REL_CUTOFF 40 &END MGRID &QS - METHOD GPW + METHOD GPW &END QS &SCF MAX_SCF 50 @@ -35,14 +24,25 @@ &END XC_FUNCTIONAL &END XC &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE 1.0e-5 + MAX_ITER 50 + NSTATES 3 + &XC + &XC_KERNEL LDAfxc + &END XC_KERNEL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-GTH-PADE diff --git a/tests/QS/regtest-tddfpt-3/h2o_fxc_pade.inp b/tests/QS/regtest-tddfpt-3/h2o_fxc_pade.inp index 98840070cf..7b86831113 100644 --- a/tests/QS/regtest-tddfpt-3/h2o_fxc_pade.inp +++ b/tests/QS/regtest-tddfpt-3/h2o_fxc_pade.inp @@ -1,22 +1,11 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT H2O RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - NSTATES 3 - MAX_ITER 50 - CONVERGENCE 1.0e-5 - &XC - &XC_KERNEL PADEfxc - &END XC_KERNEL - &END XC - &END TDDFPT - &END PROPERTIES - &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL @@ -25,7 +14,7 @@ REL_CUTOFF 40 &END MGRID &QS - METHOD GPW + METHOD GPW &END QS &SCF MAX_SCF 50 @@ -35,14 +24,25 @@ &END XC_FUNCTIONAL &END XC &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE 1.0e-5 + MAX_ITER 50 + NSTATES 3 + &XC + &XC_KERNEL PADEfxc + &END XC_KERNEL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-GTH-PADE diff --git a/tests/QS/regtest-tddfpt-4/test01.inp b/tests/QS/regtest-tddfpt-4/test01.inp index a19912a55c..3caf44d99c 100644 --- a/tests/QS/regtest-tddfpt-4/test01.inp +++ b/tests/QS/regtest-tddfpt-4/test01.inp @@ -1,63 +1,69 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL &PBE - &END - &END + &END PBE + &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -66,14 +72,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/QS/regtest-tddfpt-4/test02.inp b/tests/QS/regtest-tddfpt-4/test02.inp index 768516a743..58ade10ed7 100644 --- a/tests/QS/regtest-tddfpt-4/test02.inp +++ b/tests/QS/regtest-tddfpt-4/test02.inp @@ -1,61 +1,67 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 - &END + &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -64,14 +70,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/QS/regtest-tddfpt-4/test03.inp b/tests/QS/regtest-tddfpt-4/test03.inp index c3f5ff724a..893bb60bcb 100644 --- a/tests/QS/regtest-tddfpt-4/test03.inp +++ b/tests/QS/regtest-tddfpt-4/test03.inp @@ -1,76 +1,82 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-12 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -79,14 +85,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/QS/regtest-tddfpt-4/test04.inp b/tests/QS/regtest-tddfpt-4/test04.inp index a87c7aaac7..f649a0bf5a 100644 --- a/tests/QS/regtest-tddfpt-4/test04.inp +++ b/tests/QS/regtest-tddfpt-4/test04.inp @@ -1,19 +1,12 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - ADMM_KERNEL_CORRECTION_SYMMETRIC - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT - &QS - METHOD GPW - &END QS BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM &AUXILIARY_DENSITY_MATRIX_METHOD @@ -21,65 +14,78 @@ EXCH_CORRECTION_FUNC DEFAULT EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &EXCITED_STATES T - STATE 1 + STATE 1 &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + ADMM_KERNEL_CORRECTION_SYMMETRIC + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE BASIS_SET AUX_FIT FIT3 @@ -90,14 +96,9 @@ BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/QS/regtest-tddfpt-4/test05.inp b/tests/QS/regtest-tddfpt-4/test05.inp index 41d93924ff..ca5adb36c1 100644 --- a/tests/QS/regtest-tddfpt-4/test05.inp +++ b/tests/QS/regtest-tddfpt-4/test05.inp @@ -1,80 +1,84 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 60 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF - &XC + &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + OMEGA 0.11 + POTENTIAL_TYPE SHORTRANGE + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-12 + SCREEN_ON_INITIAL_P FALSE + &END SCREENING + &END HF &XC_FUNCTIONAL &HYB_GGA_XC_HSE06 &END HYB_GGA_XC_HSE06 &END XC_FUNCTIONAL - &HF - &SCREENING - EPS_SCHWARZ 1.0E-12 - SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE SHORTRANGE - OMEGA 0.11 - &END - FRACTION 0.25 - &END &END XC - - &MGRID - CUTOFF 200 - REL_CUTOFF 60 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -83,14 +87,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/QS/regtest-tddfpt-4/test06.inp b/tests/QS/regtest-tddfpt-4/test06.inp index 9646fb16e1..8ac7bef886 100644 --- a/tests/QS/regtest-tddfpt-4/test06.inp +++ b/tests/QS/regtest-tddfpt-4/test06.inp @@ -1,19 +1,12 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - ADMM_KERNEL_CORRECTION_SYMMETRIC - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT - &QS - METHOD GPW - &END QS BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM &AUXILIARY_DENSITY_MATRIX_METHOD @@ -21,69 +14,80 @@ EXCH_CORRECTION_FUNC BECKE88X EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &EXCITED_STATES T - STATE 1 + STATE 1 &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF - &XC + &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + OMEGA 0.11 + POTENTIAL_TYPE SHORTRANGE + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-12 + SCREEN_ON_INITIAL_P FALSE + &END SCREENING + &END HF &XC_FUNCTIONAL &HYB_GGA_XC_HSE06 &END HYB_GGA_XC_HSE06 &END XC_FUNCTIONAL - &HF - &SCREENING - EPS_SCHWARZ 1.0E-12 - SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE SHORTRANGE - OMEGA 0.11 - &END - FRACTION 0.25 - &END &END XC - - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + ADMM_KERNEL_CORRECTION_SYMMETRIC + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE BASIS_SET AUX_FIT FIT3 @@ -94,14 +98,9 @@ BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/QS/regtest-tddfpt-4/test07.inp b/tests/QS/regtest-tddfpt-4/test07.inp index 12202feafe..405b93358d 100644 --- a/tests/QS/regtest-tddfpt-4/test07.inp +++ b/tests/QS/regtest-tddfpt-4/test07.inp @@ -1,90 +1,94 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF - &XC + &HF + &INTERACTION_POTENTIAL + OMEGA 0.33 + POTENTIAL_TYPE MIX_CL + SCALE_COULOMB 0.18352 + SCALE_LONGRANGE 0.94979 + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 100 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-10 + &END SCREENING + &END HF &XC_FUNCTIONAL &BECKE88 SCALE_X 0.95238 - &END + &END BECKE88 &BECKE88_LR OMEGA 0.33 SCALE_X -0.94979 - &END + &END BECKE88_LR &LYP SCALE_C 1.0 - &END + &END LYP &XALPHA SCALE_X -0.13590 - &END + &END XALPHA &END XC_FUNCTIONAL - &HF - &SCREENING - EPS_SCHWARZ 1.0E-10 - &END - &MEMORY - MAX_MEMORY 100 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE MIX_CL - OMEGA 0.33 - SCALE_LONGRANGE 0.94979 - SCALE_COULOMB 0.18352 - &END - &END &END XC - - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -93,14 +97,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/QS/regtest-tddfpt-4/test08.inp b/tests/QS/regtest-tddfpt-4/test08.inp index f867132767..13127542d6 100644 --- a/tests/QS/regtest-tddfpt-4/test08.inp +++ b/tests/QS/regtest-tddfpt-4/test08.inp @@ -1,20 +1,12 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - ADMM_KERNEL_CORRECTION_SYMMETRIC - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT - &QS - METHOD GPW - EPS_DEFAULT 1.E-14 - &END QS BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM &AUXILIARY_DENSITY_MATRIX_METHOD @@ -22,79 +14,91 @@ EXCH_CORRECTION_FUNC BECKE88X EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &EXCITED_STATES T - STATE 1 + STATE 1 &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + EPS_DEFAULT 1.E-14 + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 50 EPS_SCF 1.0E-7 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF - &XC + &HF + &INTERACTION_POTENTIAL + OMEGA 0.33 + POTENTIAL_TYPE MIX_CL + SCALE_COULOMB 0.18352 + SCALE_LONGRANGE 0.94979 + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 100 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-12 + &END SCREENING + &END HF &XC_FUNCTIONAL &BECKE88 SCALE_X 0.95238 - &END + &END BECKE88 &BECKE88_LR OMEGA 0.33 SCALE_X -0.94979 - &END + &END BECKE88_LR &LYP SCALE_C 1.0 - &END + &END LYP &XALPHA SCALE_X -0.13590 - &END + &END XALPHA &END XC_FUNCTIONAL - &HF - &SCREENING - EPS_SCHWARZ 1.0E-12 - &END - &MEMORY - MAX_MEMORY 100 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE MIX_CL - OMEGA 0.33 - SCALE_LONGRANGE 0.94979 - SCALE_COULOMB 0.18352 - &END - &END &END XC - - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + ADMM_KERNEL_CORRECTION_SYMMETRIC + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE BASIS_SET AUX_FIT FIT3 @@ -105,14 +109,9 @@ BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/QS/regtest-tddfpt-4/test09.inp b/tests/QS/regtest-tddfpt-4/test09.inp index 4561a19ac4..fda2f9b4c6 100644 --- a/tests/QS/regtest-tddfpt-4/test09.inp +++ b/tests/QS/regtest-tddfpt-4/test09.inp @@ -1,19 +1,12 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - ADMM_KERNEL_CORRECTION_SYMMETRIC - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT - &QS - METHOD GPW - &END QS BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM &AUXILIARY_DENSITY_MATRIX_METHOD @@ -21,76 +14,87 @@ EXCH_CORRECTION_FUNC PBEX EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF - &XC + &HF + FRACTION 1.000 + &INTERACTION_POTENTIAL + OMEGA 0.30 + POTENTIAL_TYPE MIX_CL + SCALE_COULOMB 0.15 + SCALE_LONGRANGE 0.85 + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 10 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-6 + &END SCREENING + &END HF + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL NON_LOCAL + &NON_LOCAL + CUTOFF 30 + KERNEL_FILE_NAME rVV10_kernel_table.dat + PARAMETERS 6.0 0.01 + TYPE RVV10 + VERBOSE_OUTPUT + &END NON_LOCAL + &END VDW_POTENTIAL &XC_FUNCTIONAL &HYB_MGGA_XC_WB97M_V &END HYB_MGGA_XC_WB97M_V &END XC_FUNCTIONAL - &HF - FRACTION 1.000 - &SCREENING - EPS_SCHWARZ 1.0E-6 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE MIX_CL - SCALE_COULOMB 0.15 - SCALE_LONGRANGE 0.85 - OMEGA 0.30 - &END - &MEMORY - MAX_MEMORY 10 - &END - &END - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL NON_LOCAL - &NON_LOCAL - TYPE RVV10 - PARAMETERS 6.0 0.01 - VERBOSE_OUTPUT - KERNEL_FILE_NAME rVV10_kernel_table.dat - CUTOFF 30 - &END NON_LOCAL - &END vdW_POTENTIAL &END XC - - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + ADMM_KERNEL_CORRECTION_SYMMETRIC + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE BASIS_SET AUX_FIT FIT3 @@ -101,14 +105,9 @@ BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-tddfpt-4/test10.inp b/tests/QS/regtest-tddfpt-4/test10.inp index 72c665c6e4..922dcc2f2c 100644 --- a/tests/QS/regtest-tddfpt-4/test10.inp +++ b/tests/QS/regtest-tddfpt-4/test10.inp @@ -1,87 +1,91 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF - &XC + &HF + FRACTION 1.000 + &INTERACTION_POTENTIAL + OMEGA 0.30 + POTENTIAL_TYPE MIX_CL + SCALE_COULOMB 0.15 + SCALE_LONGRANGE 0.85 + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 10 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-6 + &END SCREENING + &END HF + &VDW_POTENTIAL + DISPERSION_FUNCTIONAL NON_LOCAL + &NON_LOCAL + CUTOFF 30 + KERNEL_FILE_NAME rVV10_kernel_table.dat + PARAMETERS 6.0 0.01 + TYPE RVV10 + VERBOSE_OUTPUT + &END NON_LOCAL + &END VDW_POTENTIAL &XC_FUNCTIONAL &HYB_MGGA_XC_WB97M_V &END HYB_MGGA_XC_WB97M_V &END XC_FUNCTIONAL - &HF - FRACTION 1.000 - &SCREENING - EPS_SCHWARZ 1.0E-6 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE MIX_CL - SCALE_COULOMB 0.15 - SCALE_LONGRANGE 0.85 - OMEGA 0.30 - &END - &MEMORY - MAX_MEMORY 10 - &END - &END - &vdW_POTENTIAL - DISPERSION_FUNCTIONAL NON_LOCAL - &NON_LOCAL - TYPE RVV10 - PARAMETERS 6.0 0.01 - VERBOSE_OUTPUT - KERNEL_FILE_NAME rVV10_kernel_table.dat - CUTOFF 30 - &END NON_LOCAL - &END vdW_POTENTIAL &END XC - - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -90,14 +94,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-tddfpt-4/test11.inp b/tests/QS/regtest-tddfpt-4/test11.inp index f4352e831d..679c016176 100644 --- a/tests/QS/regtest-tddfpt-4/test11.inp +++ b/tests/QS/regtest-tddfpt-4/test11.inp @@ -1,19 +1,12 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - ADMM_KERNEL_CORRECTION_SYMMETRIC - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT - &QS - METHOD GPW - &END QS BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM &AUXILIARY_DENSITY_MATRIX_METHOD @@ -21,72 +14,83 @@ EXCH_CORRECTION_FUNC PBEX EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &EXCITED_STATES T - STATE 1 + STATE 1 &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF - &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - T_C_G_DATA t_c_g.dat - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC - - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + ADMM_KERNEL_CORRECTION_SYMMETRIC + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE BASIS_SET AUX_FIT FIT3 @@ -97,14 +101,9 @@ BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/QS/regtest-tddfpt-4/test12.inp b/tests/QS/regtest-tddfpt-4/test12.inp index 7d110e2945..1e76385c59 100644 --- a/tests/QS/regtest-tddfpt-4/test12.inp +++ b/tests/QS/regtest-tddfpt-4/test12.inp @@ -1,83 +1,87 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF - &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - T_C_G_DATA t_c_g.dat - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC - - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -86,14 +90,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/QS/regtest-tddfpt-4/test13.inp b/tests/QS/regtest-tddfpt-4/test13.inp index 52f9c34af9..a783815456 100644 --- a/tests/QS/regtest-tddfpt-4/test13.inp +++ b/tests/QS/regtest-tddfpt-4/test13.inp @@ -1,19 +1,12 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - ADMM_KERNEL_CORRECTION_SYMMETRIC - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT - &QS - METHOD GPW - &END QS BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM &AUXILIARY_DENSITY_MATRIX_METHOD @@ -21,73 +14,84 @@ EXCH_CORRECTION_FUNC PBEX EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF - &XC + &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-6 + SCREEN_ON_INITIAL_P FALSE + &END SCREENING + &END HF &XC_FUNCTIONAL &PBE - SCALE_X 0.75 SCALE_C 1.0 - &END + SCALE_X 0.75 + &END PBE #&PBE_HOLE_T_C_LR # CUTOFF_RADIUS 2.0 # SCALE_X 0.25 #&END &END XC_FUNCTIONAL - &HF - &SCREENING - EPS_SCHWARZ 1.0E-6 - SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - T_C_G_DATA t_c_g.dat - &END - FRACTION 0.25 - &END &END XC - - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + ADMM_KERNEL_CORRECTION_SYMMETRIC + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE BASIS_SET AUX_FIT FIT3 @@ -98,14 +102,9 @@ BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-tddfpt-4/test14.inp b/tests/QS/regtest-tddfpt-4/test14.inp index bea4c49e30..65f73ebbb7 100644 --- a/tests/QS/regtest-tddfpt-4/test14.inp +++ b/tests/QS/regtest-tddfpt-4/test14.inp @@ -1,84 +1,88 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF - &XC + &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-6 + SCREEN_ON_INITIAL_P FALSE + &END SCREENING + &END HF &XC_FUNCTIONAL &PBE - SCALE_X 0.75 SCALE_C 1.0 - &END + SCALE_X 0.75 + &END PBE #&PBE_HOLE_T_C_LR # CUTOFF_RADIUS 2.0 # SCALE_X 0.25 #&END &END XC_FUNCTIONAL - &HF - &SCREENING - EPS_SCHWARZ 1.0E-6 - SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - T_C_G_DATA t_c_g.dat - &END - FRACTION 0.25 - &END &END XC - - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -87,14 +91,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-tddfpt-4/test15.inp b/tests/QS/regtest-tddfpt-4/test15.inp index 69c9eab1e0..2327f98359 100644 --- a/tests/QS/regtest-tddfpt-4/test15.inp +++ b/tests/QS/regtest-tddfpt-4/test15.inp @@ -1,19 +1,12 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - ADMM_KERNEL_CORRECTION_SYMMETRIC - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT - &QS - METHOD GPW - &END QS BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM &AUXILIARY_DENSITY_MATRIX_METHOD @@ -21,81 +14,92 @@ EXCH_CORRECTION_FUNC PBEX EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &EXCITED_STATES T - STATE 1 + STATE 1 &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF - &XC + &HF + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.5 + OMEGA 0.33 + POTENTIAL_TYPE MIX_CL_TRUNC + SCALE_COULOMB 0.18352 + SCALE_LONGRANGE 0.94979 + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 100 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-7 + &END SCREENING + &END HF &XC_FUNCTIONAL &BECKE88 SCALE_X 0.95238 - &END + &END BECKE88 &BECKE88_LR OMEGA 0.33 SCALE_X -0.94979 - &END + &END BECKE88_LR &LYP SCALE_C 1.0 - &END + &END LYP &XALPHA SCALE_X -0.13590 - &END + &END XALPHA &END XC_FUNCTIONAL - &HF - &SCREENING - EPS_SCHWARZ 1.0E-7 - &END - &MEMORY - MAX_MEMORY 100 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE MIX_CL_TRUNC - OMEGA 0.33 - SCALE_LONGRANGE 0.94979 - SCALE_COULOMB 0.18352 - CUTOFF_RADIUS 2.5 - T_C_G_DATA t_c_g.dat - &END - &END &END XC - - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + ADMM_KERNEL_CORRECTION_SYMMETRIC + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE BASIS_SET AUX_FIT FIT3 @@ -106,14 +110,9 @@ BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/QS/regtest-tddfpt-4/test16.inp b/tests/QS/regtest-tddfpt-4/test16.inp index 5892e7a09c..476bc8a89f 100644 --- a/tests/QS/regtest-tddfpt-4/test16.inp +++ b/tests/QS/regtest-tddfpt-4/test16.inp @@ -1,95 +1,99 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF - &XC - DENSITY_CUTOFF 1.0E-9 + DENSITY_CUTOFF 1.0E-9 GRADIENT_CUTOFF 1.0E-9 + &HF + &INTERACTION_POTENTIAL + ! should be cell L/2 but large enough for the erf to decay + CUTOFF_RADIUS 2.5 + OMEGA 0.33 + POTENTIAL_TYPE MIX_CL_TRUNC + SCALE_COULOMB 0.18352 + SCALE_LONGRANGE 0.94979 + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 100 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-7 + &END SCREENING + &END HF &XC_FUNCTIONAL &BECKE88 SCALE_X 0.95238 - &END + &END BECKE88 &BECKE88_LR OMEGA 0.33 SCALE_X -0.94979 - &END + &END BECKE88_LR &LYP SCALE_C 1.0 - &END + &END LYP &XALPHA SCALE_X -0.13590 - &END + &END XALPHA &END XC_FUNCTIONAL - &HF - &SCREENING - EPS_SCHWARZ 1.0E-7 - &END - &MEMORY - MAX_MEMORY 100 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE MIX_CL_TRUNC - OMEGA 0.33 - SCALE_LONGRANGE 0.94979 - SCALE_COULOMB 0.18352 - ! should be cell L/2 but large enough for the erf to decay - CUTOFF_RADIUS 2.5 - T_C_G_DATA t_c_g.dat - &END - &END &END XC - - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -98,14 +102,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/QS/regtest-tddfpt-4/test17.inp b/tests/QS/regtest-tddfpt-4/test17.inp index e883c34ef0..a796cdcc1f 100644 --- a/tests/QS/regtest-tddfpt-4/test17.inp +++ b/tests/QS/regtest-tddfpt-4/test17.inp @@ -1,94 +1,98 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL PBE - &END - &END - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF - &XC + &HF + &INTERACTION_POTENTIAL + OMEGA 0.33 + POTENTIAL_TYPE MIX_CL + SCALE_COULOMB 0.18352 + SCALE_LONGRANGE 0.94979 + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 100 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-10 + &END SCREENING + &END HF &XC_FUNCTIONAL &BECKE88 SCALE_X 0.95238 - &END + &END BECKE88 &BECKE88_LR OMEGA 0.33 SCALE_X -0.94979 - &END + &END BECKE88_LR &LYP SCALE_C 1.0 - &END + &END LYP &XALPHA SCALE_X -0.13590 - &END + &END XALPHA &END XC_FUNCTIONAL - &HF - &SCREENING - EPS_SCHWARZ 1.0E-10 - &END - &MEMORY - MAX_MEMORY 100 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE MIX_CL - OMEGA 0.33 - SCALE_LONGRANGE 0.94979 - SCALE_COULOMB 0.18352 - &END - &END &END XC - - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -97,14 +101,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/QS/regtest-tddfpt-4/test18.inp b/tests/QS/regtest-tddfpt-4/test18.inp index feb3179d8e..f79173efec 100644 --- a/tests/QS/regtest-tddfpt-4/test18.inp +++ b/tests/QS/regtest-tddfpt-4/test18.inp @@ -1,23 +1,12 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL PBE - &END - &END - ADMM_KERNEL_CORRECTION_SYMMETRIC - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT - &QS - METHOD GPW - &END QS BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM &AUXILIARY_DENSITY_MATRIX_METHOD @@ -25,79 +14,94 @@ EXCH_CORRECTION_FUNC PBEX EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &EXCITED_STATES T - STATE 1 + STATE 1 &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF - &XC + &HF + &INTERACTION_POTENTIAL + OMEGA 0.33 + POTENTIAL_TYPE MIX_CL + SCALE_COULOMB 0.18352 + SCALE_LONGRANGE 0.94979 + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 100 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-10 + &END SCREENING + &END HF &XC_FUNCTIONAL &BECKE88 SCALE_X 0.95238 - &END + &END BECKE88 &BECKE88_LR OMEGA 0.33 SCALE_X -0.94979 - &END + &END BECKE88_LR &LYP SCALE_C 1.0 - &END + &END LYP &XALPHA SCALE_X -0.13590 - &END + &END XALPHA &END XC_FUNCTIONAL - &HF - &SCREENING - EPS_SCHWARZ 1.0E-10 - &END - &MEMORY - MAX_MEMORY 100 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE MIX_CL - OMEGA 0.33 - SCALE_LONGRANGE 0.94979 - SCALE_COULOMB 0.18352 - &END - &END &END XC - - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + ADMM_KERNEL_CORRECTION_SYMMETRIC + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE BASIS_SET AUX_FIT FIT3 @@ -108,14 +112,9 @@ BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/QS/regtest-tddfpt-4/test19.inp b/tests/QS/regtest-tddfpt-4/test19.inp index 128754539b..1e6231bdd4 100644 --- a/tests/QS/regtest-tddfpt-4/test19.inp +++ b/tests/QS/regtest-tddfpt-4/test19.inp @@ -1,23 +1,12 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL PBE - &END - &END - ADMM_KERNEL_CORRECTION_SYMMETRIC - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT - &QS - METHOD GPW - &END QS BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM &AUXILIARY_DENSITY_MATRIX_METHOD @@ -25,72 +14,87 @@ EXCH_CORRECTION_FUNC PBEX EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &EXCITED_STATES T - STATE 1 + STATE 1 &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF - &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - T_C_G_DATA t_c_g.dat - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC - - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + ADMM_KERNEL_CORRECTION_SYMMETRIC + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE BASIS_SET AUX_FIT FIT3 @@ -101,14 +105,9 @@ BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/QS/regtest-tddfpt-4/test20.inp b/tests/QS/regtest-tddfpt-4/test20.inp index 170dd82c1a..3d6dda9ef2 100644 --- a/tests/QS/regtest-tddfpt-4/test20.inp +++ b/tests/QS/regtest-tddfpt-4/test20.inp @@ -1,87 +1,91 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL PBE - &END - &END - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF - &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - T_C_G_DATA t_c_g.dat - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC - - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -90,14 +94,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/QS/regtest-tddfpt-4/test21.inp b/tests/QS/regtest-tddfpt-4/test21.inp index a40517c5c3..0b481e80d4 100644 --- a/tests/QS/regtest-tddfpt-4/test21.inp +++ b/tests/QS/regtest-tddfpt-4/test21.inp @@ -1,19 +1,12 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - ADMM_KERNEL_CORRECTION_SYMMETRIC - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT - &QS - METHOD GPW - &END QS BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM &AUXILIARY_DENSITY_MATRIX_METHOD @@ -21,72 +14,83 @@ EXCH_CORRECTION_FUNC NONE EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &EXCITED_STATES T - STATE 1 + STATE 1 &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF - &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END - &END XC_FUNCTIONAL &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.0 + POTENTIAL_TYPE TRUNCATED + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + EPS_STORAGE_SCALING 0.1 + MAX_MEMORY 900 + &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE - &END - &MEMORY - MAX_MEMORY 900 - EPS_STORAGE_SCALING 0.1 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 2.0 - T_C_G_DATA t_c_g.dat - &END - FRACTION 0.25 - &END + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC - - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + ADMM_KERNEL_CORRECTION_SYMMETRIC + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE BASIS_SET AUX_FIT FIT3 @@ -97,14 +101,9 @@ BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/QS/regtest-tddfpt-4/test22.inp b/tests/QS/regtest-tddfpt-4/test22.inp index 1381344a49..c601934d27 100644 --- a/tests/QS/regtest-tddfpt-4/test22.inp +++ b/tests/QS/regtest-tddfpt-4/test22.inp @@ -1,101 +1,105 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - ADMM_KERNEL_CORRECTION_SYMMETRIC - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT - &QS - METHOD GPW - &END QS BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE - EXCH_CORRECTION_FUNC NONE + EXCH_CORRECTION_FUNC NONE EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &EXCITED_STATES T - STATE 1 + STATE 1 &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF - &XC + &HF + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.5 + OMEGA 0.33 + POTENTIAL_TYPE MIX_CL_TRUNC + SCALE_COULOMB 0.18352 + SCALE_LONGRANGE 0.94979 + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 100 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-7 + &END SCREENING + &END HF &XC_FUNCTIONAL &BECKE88 SCALE_X 0.95238 - &END + &END BECKE88 &BECKE88_LR OMEGA 0.33 SCALE_X -0.94979 - &END + &END BECKE88_LR &LYP SCALE_C 1.0 - &END + &END LYP &XALPHA SCALE_X -0.13590 - &END + &END XALPHA &END XC_FUNCTIONAL - &HF - &SCREENING - EPS_SCHWARZ 1.0E-7 - &END - &MEMORY - MAX_MEMORY 100 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE MIX_CL_TRUNC - OMEGA 0.33 - SCALE_LONGRANGE 0.94979 - SCALE_COULOMB 0.18352 - CUTOFF_RADIUS 2.5 - T_C_G_DATA t_c_g.dat - &END - &END &END XC - - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + ADMM_KERNEL_CORRECTION_SYMMETRIC + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE BASIS_SET AUX_FIT FIT3 @@ -106,14 +110,9 @@ BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/QS/regtest-tddfpt-4/test23.inp b/tests/QS/regtest-tddfpt-4/test23.inp index 7f7803a1e7..785e87f666 100644 --- a/tests/QS/regtest-tddfpt-4/test23.inp +++ b/tests/QS/regtest-tddfpt-4/test23.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE ENERGY +&END GLOBAL + # GPW State Excitation Transition dipole (a.u.) Oscillator # number energy (eV) x y z strength (a.u.) # ------------------------------------------------------------------------ @@ -6,7 +12,6 @@ # TDDFPT| 3 12.01143 -1.4513E-07 7.2795E-08 5.7194E-01 9.62634E-02 # TDDFPT| 4 14.53057 -3.0133E-08 3.3025E-01 -3.5556E-08 3.88271E-02 # TDDFPT| 5 15.98254 3.9952E-08 -8.2281E-01 -1.0598E-09 2.65093E-01 - # GAPW State Excitation Transition dipole (a.u.) Oscillator # number energy (eV) x y z strength (a.u.) # ------------------------------------------------------------------------ @@ -15,7 +20,6 @@ # TDDFPT| 3 12.06353 4.5523E-08 -7.1777E-08 -5.7378E-01 9.73024E-02 # TDDFPT| 4 14.58554 2.9865E-08 -3.0556E-01 8.4459E-08 3.33638E-02 # TDDFPT| 5 16.03568 -4.1063E-08 8.3313E-01 2.7119E-07 2.72694E-01 - # GPW State Excitation Transition dipole (a.u.) Oscillator # ADMM number energy (eV) x y z strength (a.u.) # ------------------------------------------------------------------------ @@ -24,7 +28,6 @@ # TDDFPT| 3 12.30662 -4.5048E-08 1.3854E-08 5.6519E-01 9.63130E-02 # TDDFPT| 4 14.85514 -5.8706E-09 3.1351E-01 -3.8501E-07 3.57708E-02 # TDDFPT| 5 16.32599 -1.5250E-08 8.3713E-01 1.9368E-07 2.80301E-01 - # GAPW State Excitation Transition dipole (a.u.) Oscillator # ADMM number energy (eV) x y z strength (a.u.) # ------------------------------------------------------------------------ @@ -33,7 +36,6 @@ # TDDFPT| 3 12.35959 -4.2690E-08 1.5301E-08 5.6713E-01 9.73934E-02 # TDDFPT| 4 14.90739 4.9352E-09 -2.8806E-01 -2.7248E-07 3.03068E-02 # TDDFPT| 5 16.38355 1.5262E-08 -8.4725E-01 5.9801E-07 2.88128E-01 - # GPW State Excitation Transition dipole (a.u.) Oscillator # ADMM number energy (eV) x y z strength (a.u.) # PBEX ------------------------------------------------------------------------ @@ -42,7 +44,6 @@ # TDDFPT| 3 12.29508 -6.7890E-08 9.4202E-08 5.5881E-01 9.40633E-02 # TDDFPT| 4 14.87922 9.4347E-09 -3.1354E-01 3.0371E-07 3.58374E-02 # TDDFPT| 5 16.35766 -2.2981E-08 8.2175E-01 1.5810E-07 2.70618E-01 - # GAPW State Excitation Transition dipole (a.u.) Oscillator # ADMM number energy (eV) x y z strength (a.u.) # PBEX ------------------------------------------------------------------------ @@ -51,102 +52,95 @@ # TDDFPT| 3 12.32143 1.5420E-07 -1.0626E-07 -5.5894E-01 9.43090E-02 # TDDFPT| 4 14.89843 -9.7621E-09 3.0046E-01 -6.0159E-07 3.29514E-02 # TDDFPT| 5 16.38306 3.1444E-08 -8.2802E-01 1.1774E-08 2.75190E-01 - &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - ADMM_KERNEL_CORRECTION_SYMMETRIC - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT - &QS - METHOD GAPW - &END QS BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE - EXCH_CORRECTION_FUNC PBEX + EXCH_CORRECTION_FUNC PBEX EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + METHOD GAPW + &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF - &XC + &HF + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 2.5 + OMEGA 0.33 + POTENTIAL_TYPE MIX_CL_TRUNC + SCALE_COULOMB 0.18352 + SCALE_LONGRANGE 0.94979 + T_C_G_DATA t_c_g.dat + &END INTERACTION_POTENTIAL + &MEMORY + MAX_MEMORY 100 + &END MEMORY + &SCREENING + EPS_SCHWARZ 1.0E-7 + &END SCREENING + &END HF &XC_FUNCTIONAL &BECKE88 SCALE_X 0.95238 - &END + &END BECKE88 &BECKE88_LR OMEGA 0.33 SCALE_X -0.94979 - &END + &END BECKE88_LR &LYP SCALE_C 1.0 - &END + &END LYP &XALPHA SCALE_X -0.13590 - &END + &END XALPHA &END XC_FUNCTIONAL - &HF - &SCREENING - EPS_SCHWARZ 1.0E-7 - &END - &MEMORY - MAX_MEMORY 100 - &END - &INTERACTION_POTENTIAL - POTENTIAL_TYPE MIX_CL_TRUNC - OMEGA 0.33 - SCALE_LONGRANGE 0.94979 - SCALE_COULOMB 0.18352 - CUTOFF_RADIUS 2.5 - T_C_G_DATA t_c_g.dat - &END - &END &END XC - - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + ADMM_KERNEL_CORRECTION_SYMMETRIC + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE BASIS_SET AUX_FIT FIT3 @@ -157,10 +151,9 @@ BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-tddfpt-admm/h2o_a01.inp b/tests/QS/regtest-tddfpt-admm/h2o_a01.inp index 0bd794aca1..031015b0f9 100644 --- a/tests/QS/regtest-tddfpt-admm/h2o_a01.inp +++ b/tests/QS/regtest-tddfpt-admm/h2o_a01.inp @@ -1,30 +1,27 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&DEBUG + DE 0.0005 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .TRUE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. + STOP_ON_MISMATCH F +&END DEBUG + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - ADMM_KERNEL_CORRECTION_SYMMETRIC F - ADMM_KERNEL_XC_CORRECTION F - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &LINRES - PRECONDITIONER FULL_SINGLE_INVERSE - MAX_ITER 20 - EPS 1.0E-10 - EPS_FILTER 1.0E-15 - &END LINRES - NSTATES 2 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-6 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT - &QS - METHOD GPW - &END QS BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM &AUXILIARY_DENSITY_MATRIX_METHOD @@ -32,50 +29,74 @@ EXCH_CORRECTION_FUNC PBEX EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &EXCITED_STATES T - STATE 1 + STATE 1 &END EXCITED_STATES + &MGRID + CUTOFF 100 + REL_CUTOFF 60 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 20 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 20 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 100 - REL_CUTOFF 60 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + ADMM_KERNEL_CORRECTION_SYMMETRIC F + ADMM_KERNEL_XC_CORRECTION F + CONVERGENCE [eV] 1.0e-6 + KERNEL FULL + MAX_ITER 50 + NSTATES 2 + RKS_TRIPLETS F + &LINRES + EPS 1.0E-10 + EPS_FILTER 1.0E-15 + MAX_ITER 20 + PRECONDITIONER FULL_SINGLE_INVERSE + &END LINRES + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE BASIS_SET AUX_FIT FIT3 @@ -86,28 +107,9 @@ BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .FALSE. - STOP_ON_MISMATCH F - DE 0.0005 -&END - diff --git a/tests/QS/regtest-tddfpt-admm/h2o_a02.inp b/tests/QS/regtest-tddfpt-admm/h2o_a02.inp index 3f8adb96c2..6bed4a7bff 100644 --- a/tests/QS/regtest-tddfpt-admm/h2o_a02.inp +++ b/tests/QS/regtest-tddfpt-admm/h2o_a02.inp @@ -1,26 +1,27 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&DEBUG + DE 0.0005 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .TRUE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. + STOP_ON_MISMATCH F +&END DEBUG + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - ADMM_KERNEL_CORRECTION_SYMMETRIC T - ADMM_KERNEL_XC_CORRECTION T - NSTATES 2 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-5 - &LINRES - PRECONDITIONER FULL_SINGLE_INVERSE - MAX_ITER 20 - EPS 1.0E-10 - EPS_FILTER 1.0E-15 - &END LINRES - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT - &QS - METHOD GPW - &END QS BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM &AUXILIARY_DENSITY_MATRIX_METHOD @@ -28,50 +29,70 @@ EXCH_CORRECTION_FUNC PBEX EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &EXCITED_STATES T - STATE 1 + STATE 1 &END EXCITED_STATES + &MGRID + CUTOFF 100 + REL_CUTOFF 60 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 20 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 20 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 100 - REL_CUTOFF 60 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + ADMM_KERNEL_CORRECTION_SYMMETRIC T + ADMM_KERNEL_XC_CORRECTION T + CONVERGENCE [eV] 1.0e-5 + KERNEL FULL + MAX_ITER 50 + NSTATES 2 + RKS_TRIPLETS F + &LINRES + EPS 1.0E-10 + EPS_FILTER 1.0E-15 + MAX_ITER 20 + PRECONDITIONER FULL_SINGLE_INVERSE + &END LINRES + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET SZV-GTH-PADE BASIS_SET AUX_FIT cFIT3 @@ -82,28 +103,9 @@ BASIS_SET AUX_FIT cFIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .FALSE. - STOP_ON_MISMATCH F - DE 0.0005 -&END - diff --git a/tests/QS/regtest-tddfpt-admm/h2o_a03.inp b/tests/QS/regtest-tddfpt-admm/h2o_a03.inp index 793810f8a1..111c48094f 100644 --- a/tests/QS/regtest-tddfpt-admm/h2o_a03.inp +++ b/tests/QS/regtest-tddfpt-admm/h2o_a03.inp @@ -1,20 +1,27 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&DEBUG + DE 0.0005 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .TRUE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. + STOP_ON_MISMATCH F +&END DEBUG + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - ADMM_KERNEL_CORRECTION_SYMMETRIC T - ADMM_KERNEL_XC_CORRECTION F - NSTATES 2 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT - &QS - METHOD GPW - &END QS BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM &AUXILIARY_DENSITY_MATRIX_METHOD @@ -22,50 +29,64 @@ EXCH_CORRECTION_FUNC NONE EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &EXCITED_STATES T - STATE 1 + STATE 1 &END EXCITED_STATES + &MGRID + CUTOFF 300 + REL_CUTOFF 60 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 20 - EPS_SCF 1.0E-7 - &END - MAX_SCF 50 EPS_SCF 1.0E-7 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 20 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 300 - REL_CUTOFF 60 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + ADMM_KERNEL_CORRECTION_SYMMETRIC T + ADMM_KERNEL_XC_CORRECTION F + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 2 + RKS_TRIPLETS F + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE BASIS_SET AUX_FIT FIT3 @@ -76,28 +97,9 @@ BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .FALSE. - STOP_ON_MISMATCH F - DE 0.0005 -&END - diff --git a/tests/QS/regtest-tddfpt-admm/h2o_a04.inp b/tests/QS/regtest-tddfpt-admm/h2o_a04.inp index f068a7ee9e..9e1b2d7559 100644 --- a/tests/QS/regtest-tddfpt-admm/h2o_a04.inp +++ b/tests/QS/regtest-tddfpt-admm/h2o_a04.inp @@ -1,20 +1,27 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&DEBUG + DE 0.0005 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .TRUE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. + STOP_ON_MISMATCH F +&END DEBUG + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - ADMM_KERNEL_CORRECTION_SYMMETRIC T - ADMM_KERNEL_XC_CORRECTION F - NSTATES 2 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT - &QS - METHOD GPW - &END QS BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM &AUXILIARY_DENSITY_MATRIX_METHOD @@ -22,50 +29,64 @@ EXCH_CORRECTION_FUNC PBEX EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &EXCITED_STATES T - STATE 1 + STATE 1 &END EXCITED_STATES + &MGRID + CUTOFF 100 + REL_CUTOFF 60 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 20 - EPS_SCF 1.0E-7 - &END - MAX_SCF 50 EPS_SCF 1.0E-7 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 20 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 100 - REL_CUTOFF 60 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + ADMM_KERNEL_CORRECTION_SYMMETRIC T + ADMM_KERNEL_XC_CORRECTION F + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 2 + RKS_TRIPLETS F + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET SZV-GTH-PADE BASIS_SET AUX_FIT FIT3 @@ -76,28 +97,9 @@ BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .FALSE. - STOP_ON_MISMATCH F - DE 0.0005 -&END - diff --git a/tests/QS/regtest-tddfpt-force-2/h2o_f11.inp b/tests/QS/regtest-tddfpt-force-2/h2o_f11.inp index de03399ee5..bd8896844c 100644 --- a/tests/QS/regtest-tddfpt-force-2/h2o_f11.inp +++ b/tests/QS/regtest-tddfpt-force-2/h2o_f11.inp @@ -1,65 +1,77 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - NSTATES 2 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 2 + RKS_TRIPLETS F + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -68,20 +80,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END - diff --git a/tests/QS/regtest-tddfpt-force-2/h2o_f12.inp b/tests/QS/regtest-tddfpt-force-2/h2o_f12.inp index fd51837de7..ac1f25b710 100644 --- a/tests/QS/regtest-tddfpt-force-2/h2o_f12.inp +++ b/tests/QS/regtest-tddfpt-force-2/h2o_f12.inp @@ -1,66 +1,78 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS T - &END TDDFPT - &END PROPERTIES &DFT - &QS - METHOD GPW - EPS_DEFAULT 1.E-14 - &END QS &EXCITED_STATES T - STATE 1 + STATE 1 &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + EPS_DEFAULT 1.E-14 + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + RKS_TRIPLETS T + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 5.0 5.0 5.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -69,21 +81,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END - - diff --git a/tests/QS/regtest-tddfpt-force-2/h2o_f13.inp b/tests/QS/regtest-tddfpt-force-2/h2o_f13.inp index 42991a743d..24cc2658af 100644 --- a/tests/QS/regtest-tddfpt-force-2/h2o_f13.inp +++ b/tests/QS/regtest-tddfpt-force-2/h2o_f13.inp @@ -1,66 +1,78 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &END XC - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT LSD + &EXCITED_STATES T + STATE 4 + &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - &EXCITED_STATES T - STATE 4 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &XC + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -69,20 +81,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END - diff --git a/tests/QS/regtest-tddfpt-force-2/h2o_f14.inp b/tests/QS/regtest-tddfpt-force-2/h2o_f14.inp index a12c3da788..32d9b2ec3e 100644 --- a/tests/QS/regtest-tddfpt-force-2/h2o_f14.inp +++ b/tests/QS/regtest-tddfpt-force-2/h2o_f14.inp @@ -1,66 +1,78 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT LSD + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + RKS_TRIPLETS F + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -69,20 +81,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END - diff --git a/tests/QS/regtest-tddfpt-force-2/h2o_f15.inp b/tests/QS/regtest-tddfpt-force-2/h2o_f15.inp index 0445384230..0cbc00998d 100644 --- a/tests/QS/regtest-tddfpt-force-2/h2o_f15.inp +++ b/tests/QS/regtest-tddfpt-force-2/h2o_f15.inp @@ -1,22 +1,18 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &END XC - NSTATES 2 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT - &QS - METHOD GPW - &END QS BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM &AUXILIARY_DENSITY_MATRIX_METHOD @@ -24,50 +20,66 @@ EXCH_CORRECTION_FUNC NONE EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &EXCITED_STATES T - STATE 2 + STATE 2 &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 2 + RKS_TRIPLETS F + &XC + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE BASIS_SET AUX_FIT FIT3 @@ -78,20 +90,9 @@ BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END - diff --git a/tests/QS/regtest-tddfpt-force-2/h2o_f16.inp b/tests/QS/regtest-tddfpt-force-2/h2o_f16.inp index a4ab183a94..ccfb0a7169 100644 --- a/tests/QS/regtest-tddfpt-force-2/h2o_f16.inp +++ b/tests/QS/regtest-tddfpt-force-2/h2o_f16.inp @@ -1,22 +1,18 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - NSTATES 2 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT - &QS - METHOD GPW - &END QS BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM &AUXILIARY_DENSITY_MATRIX_METHOD @@ -24,50 +20,66 @@ EXCH_CORRECTION_FUNC NONE EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &EXCITED_STATES T - STATE 2 + STATE 2 &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 2 + RKS_TRIPLETS F + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE BASIS_SET AUX_FIT FIT3 @@ -78,20 +90,9 @@ BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END - diff --git a/tests/QS/regtest-tddfpt-force-2/h2o_f17.inp b/tests/QS/regtest-tddfpt-force-2/h2o_f17.inp index 59289638fd..9bbeab4c80 100644 --- a/tests/QS/regtest-tddfpt-force-2/h2o_f17.inp +++ b/tests/QS/regtest-tddfpt-force-2/h2o_f17.inp @@ -1,22 +1,18 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS T - &END TDDFPT - &END PROPERTIES &DFT - &QS - METHOD GPW - &END QS BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM &AUXILIARY_DENSITY_MATRIX_METHOD @@ -24,50 +20,66 @@ EXCH_CORRECTION_FUNC NONE EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &EXCITED_STATES T - STATE 1 + STATE 1 &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + RKS_TRIPLETS T + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE BASIS_SET AUX_FIT FIT3 @@ -78,20 +90,9 @@ BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END - diff --git a/tests/QS/regtest-tddfpt-force-2/h2o_f18.inp b/tests/QS/regtest-tddfpt-force-2/h2o_f18.inp index 20b939db5d..4ef625904f 100644 --- a/tests/QS/regtest-tddfpt-force-2/h2o_f18.inp +++ b/tests/QS/regtest-tddfpt-force-2/h2o_f18.inp @@ -1,75 +1,87 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &END XC - NSTATES 2 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT - LSD - CHARGE 1 - &QS - METHOD GPW - &END QS BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM + CHARGE 1 + LSD &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC NONE EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &EXCITED_STATES T - STATE 2 + STATE 2 &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 10 EPS_SCF 1.0E-6 + MAX_SCF 10 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 2 + RKS_TRIPLETS F + &XC + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE BASIS_SET AUX_FIT FIT3 @@ -80,20 +92,9 @@ BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END - diff --git a/tests/QS/regtest-tddfpt-force-2/h2o_f19.inp b/tests/QS/regtest-tddfpt-force-2/h2o_f19.inp index 1b4cb7586b..d3d0cf645d 100644 --- a/tests/QS/regtest-tddfpt-force-2/h2o_f19.inp +++ b/tests/QS/regtest-tddfpt-force-2/h2o_f19.inp @@ -1,74 +1,86 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - NSTATES 3 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT - LSD - &QS - METHOD GPW - &END QS BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM + LSD &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC NONE EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &EXCITED_STATES T - STATE 2 + STATE 2 &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 3 + RKS_TRIPLETS F + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE BASIS_SET AUX_FIT FIT3 @@ -79,20 +91,9 @@ BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END - diff --git a/tests/QS/regtest-tddfpt-force-2/h2o_f20.inp b/tests/QS/regtest-tddfpt-force-2/h2o_f20.inp index c5793778bd..c2a0fdfc2f 100644 --- a/tests/QS/regtest-tddfpt-force-2/h2o_f20.inp +++ b/tests/QS/regtest-tddfpt-force-2/h2o_f20.inp @@ -1,22 +1,18 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &END XC - NSTATES 2 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT - &QS - METHOD GPW - &END QS BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM &AUXILIARY_DENSITY_MATRIX_METHOD @@ -24,50 +20,66 @@ EXCH_CORRECTION_FUNC DEFAULT EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &EXCITED_STATES T - STATE 2 + STATE 2 &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 2 + RKS_TRIPLETS F + &XC + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE BASIS_SET AUX_FIT FIT3 @@ -78,20 +90,9 @@ BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END - diff --git a/tests/QS/regtest-tddfpt-force-3/h2o_f21.inp b/tests/QS/regtest-tddfpt-force-3/h2o_f21.inp index f542233e1c..bb4bb4b460 100644 --- a/tests/QS/regtest-tddfpt-force-3/h2o_f21.inp +++ b/tests/QS/regtest-tddfpt-force-3/h2o_f21.inp @@ -1,22 +1,18 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - NSTATES 2 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT - &QS - METHOD GPW - &END QS BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM &AUXILIARY_DENSITY_MATRIX_METHOD @@ -24,50 +20,66 @@ EXCH_CORRECTION_FUNC DEFAULT EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &EXCITED_STATES T - STATE 2 + STATE 2 &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 2 + RKS_TRIPLETS F + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE BASIS_SET AUX_FIT FIT3 @@ -78,20 +90,9 @@ BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END - diff --git a/tests/QS/regtest-tddfpt-force-3/h2o_f22.inp b/tests/QS/regtest-tddfpt-force-3/h2o_f22.inp index 96c0fa3065..648ae9f37b 100644 --- a/tests/QS/regtest-tddfpt-force-3/h2o_f22.inp +++ b/tests/QS/regtest-tddfpt-force-3/h2o_f22.inp @@ -1,22 +1,18 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS T - &END TDDFPT - &END PROPERTIES &DFT - &QS - METHOD GPW - &END QS BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM &AUXILIARY_DENSITY_MATRIX_METHOD @@ -24,50 +20,66 @@ EXCH_CORRECTION_FUNC DEFAULT EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &EXCITED_STATES T - STATE 1 + STATE 1 &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + RKS_TRIPLETS T + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE BASIS_SET AUX_FIT FIT3 @@ -78,20 +90,9 @@ BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END - diff --git a/tests/QS/regtest-tddfpt-force-3/h2o_f23.inp b/tests/QS/regtest-tddfpt-force-3/h2o_f23.inp index d7a12c8521..8136a7c075 100644 --- a/tests/QS/regtest-tddfpt-force-3/h2o_f23.inp +++ b/tests/QS/regtest-tddfpt-force-3/h2o_f23.inp @@ -1,75 +1,87 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &END XC - NSTATES 3 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-6 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT - LSD - CHARGE 1 - &QS - METHOD GPW - &END QS BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM + CHARGE 1 + LSD &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC DEFAULT EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &EXCITED_STATES T - STATE 2 + STATE 2 &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 10 EPS_SCF 1.0E-6 + MAX_SCF 10 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-6 + KERNEL FULL + MAX_ITER 50 + NSTATES 3 + RKS_TRIPLETS F + &XC + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE BASIS_SET AUX_FIT FIT3 @@ -80,20 +92,9 @@ BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END - diff --git a/tests/QS/regtest-tddfpt-force-3/h2o_f24.inp b/tests/QS/regtest-tddfpt-force-3/h2o_f24.inp index 1621f63ed1..cf3bf5e73b 100644 --- a/tests/QS/regtest-tddfpt-force-3/h2o_f24.inp +++ b/tests/QS/regtest-tddfpt-force-3/h2o_f24.inp @@ -1,74 +1,86 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT - LSD - &QS - METHOD GPW - &END QS BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM + LSD &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC DEFAULT EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &EXCITED_STATES T - STATE 1 + STATE 1 &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + RKS_TRIPLETS F + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE BASIS_SET AUX_FIT FIT3 @@ -79,20 +91,9 @@ BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END - diff --git a/tests/QS/regtest-tddfpt-force-3/h2o_f25.inp b/tests/QS/regtest-tddfpt-force-3/h2o_f25.inp index f446414590..13030206c4 100644 --- a/tests/QS/regtest-tddfpt-force-3/h2o_f25.inp +++ b/tests/QS/regtest-tddfpt-force-3/h2o_f25.inp @@ -1,69 +1,91 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE DEBUG + ## RUN_TYPE GEO_OPT +&END GLOBAL + +&DEBUG + DE 0.0005 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .TRUE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. + STOP_ON_MISMATCH T +&END DEBUG + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT -# -# is there a problem with GGA functionals triplet? -# - KERNEL FULL - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - NSTATES 2 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS T - &END TDDFPT - &END PROPERTIES &DFT + BASIS_SET_FILE_NAME BASIS_SET + &EXCITED_STATES T + STATE 2 + &END EXCITED_STATES + &MGRID + CUTOFF 280 + REL_CUTOFF 60 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - BASIS_SET_FILE_NAME BASIS_SET - &EXCITED_STATES T - STATE 2 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-8 - &END - MAX_SCF 50 EPS_SCF 1.0E-8 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-8 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 280 - REL_CUTOFF 60 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + # + # is there a problem with GGA functionals triplet? + # + KERNEL FULL + MAX_ITER 50 + NSTATES 2 + RKS_TRIPLETS T + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -72,29 +94,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE DEBUG -## RUN_TYPE GEO_OPT -&END GLOBAL -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .FALSE. - STOP_ON_MISMATCH T - DE 0.0005 -&END -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END - diff --git a/tests/QS/regtest-tddfpt-force-3/h2o_f26.inp b/tests/QS/regtest-tddfpt-force-3/h2o_f26.inp index c1e1cf6676..6afb664651 100644 --- a/tests/QS/regtest-tddfpt-force-3/h2o_f26.inp +++ b/tests/QS/regtest-tddfpt-force-3/h2o_f26.inp @@ -1,65 +1,77 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT + BASIS_SET_FILE_NAME BASIS_SET + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &MGRID + CUTOFF 280 + REL_CUTOFF 60 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - BASIS_SET_FILE_NAME BASIS_SET - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 50 EPS_SCF 1.0E-7 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0 - &END + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 280 - REL_CUTOFF 60 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + RKS_TRIPLETS F + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -68,20 +80,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END - diff --git a/tests/QS/regtest-tddfpt-force-3/h2o_f27.inp b/tests/QS/regtest-tddfpt-force-3/h2o_f27.inp index 3ed1736216..6d096a94db 100644 --- a/tests/QS/regtest-tddfpt-force-3/h2o_f27.inp +++ b/tests/QS/regtest-tddfpt-force-3/h2o_f27.inp @@ -1,65 +1,77 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - NSTATES 2 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT + BASIS_SET_FILE_NAME BASIS_SET LSD + &EXCITED_STATES T + STATE 2 + &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - BASIS_SET_FILE_NAME BASIS_SET - &EXCITED_STATES T - STATE 2 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0 - &END + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 2 + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -68,20 +80,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END - diff --git a/tests/QS/regtest-tddfpt-force-3/h2o_f28.inp b/tests/QS/regtest-tddfpt-force-3/h2o_f28.inp index 25e0ea2c12..1a71844d55 100644 --- a/tests/QS/regtest-tddfpt-force-3/h2o_f28.inp +++ b/tests/QS/regtest-tddfpt-force-3/h2o_f28.inp @@ -1,65 +1,77 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS T - &END TDDFPT - &END PROPERTIES &DFT + BASIS_SET_FILE_NAME BASIS_SET + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &MGRID + CUTOFF 280 + REL_CUTOFF 60 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - BASIS_SET_FILE_NAME BASIS_SET - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 50 EPS_SCF 1.0E-7 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0 - &END + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 280 - REL_CUTOFF 60 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + RKS_TRIPLETS T + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -68,20 +80,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END - diff --git a/tests/QS/regtest-tddfpt-force-3/h2o_f29.inp b/tests/QS/regtest-tddfpt-force-3/h2o_f29.inp index 21bcf2988b..57902e6cef 100644 --- a/tests/QS/regtest-tddfpt-force-3/h2o_f29.inp +++ b/tests/QS/regtest-tddfpt-force-3/h2o_f29.inp @@ -1,18 +1,18 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT - &QS - METHOD GPW - &END QS BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM &AUXILIARY_DENSITY_MATRIX_METHOD @@ -20,50 +20,62 @@ EXCH_CORRECTION_FUNC NONE EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &EXCITED_STATES T - STATE 1 + STATE 1 &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + RKS_TRIPLETS F + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET ORB DZV-GTH-PADE BASIS_SET AUX_FIT FIT3 @@ -74,20 +86,9 @@ BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END - diff --git a/tests/QS/regtest-tddfpt-force-3/h2o_f30.inp b/tests/QS/regtest-tddfpt-force-3/h2o_f30.inp index 2ef7a2badf..6ab12e6a3e 100644 --- a/tests/QS/regtest-tddfpt-force-3/h2o_f30.inp +++ b/tests/QS/regtest-tddfpt-force-3/h2o_f30.inp @@ -1,69 +1,81 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT - LSD - &QS - METHOD GPW - &END QS BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM + LSD &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE EXCH_CORRECTION_FUNC NONE EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &EXCITED_STATES T - STATE 1 + STATE 1 &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET ORB DZV-GTH-PADE BASIS_SET AUX_FIT FIT3 @@ -74,20 +86,9 @@ BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END - diff --git a/tests/QS/regtest-tddfpt-force-3/h2o_f31.inp b/tests/QS/regtest-tddfpt-force-3/h2o_f31.inp index 3b4473bca0..71474b16fb 100644 --- a/tests/QS/regtest-tddfpt-force-3/h2o_f31.inp +++ b/tests/QS/regtest-tddfpt-force-3/h2o_f31.inp @@ -1,69 +1,91 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT + ## RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.001 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .TRUE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. + STOP_ON_MISMATCH F +&END DEBUG + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - ADMM_KERNEL_CORRECTION_SYMMETRIC - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT - &QS - METHOD GPW - &END QS BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE - EXCH_CORRECTION_FUNC DEFAULT + EXCH_CORRECTION_FUNC DEFAULT EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &EXCITED_STATES T - STATE 1 + STATE 1 &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 50 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 50 EPS_SCF 1.0E-7 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 50 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + ADMM_KERNEL_CORRECTION_SYMMETRIC + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET ORB DZV-GTH-PADE BASIS_SET AUX_FIT DZV-GTH-PADE @@ -74,28 +96,9 @@ BASIS_SET AUX_FIT DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -## RUN_TYPE DEBUG -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .FALSE. - STOP_ON_MISMATCH F - DE 0.001 -&END DEBUG diff --git a/tests/QS/regtest-tddfpt-force-3/h2o_f32.inp b/tests/QS/regtest-tddfpt-force-3/h2o_f32.inp index 062e35cc11..cd06c5df62 100644 --- a/tests/QS/regtest-tddfpt-force-3/h2o_f32.inp +++ b/tests/QS/regtest-tddfpt-force-3/h2o_f32.inp @@ -1,69 +1,91 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT + ## RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.001 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .TRUE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. + STOP_ON_MISMATCH F +&END DEBUG + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - ADMM_KERNEL_CORRECTION_SYMMETRIC - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT - &QS - METHOD GPW - &END QS BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE - EXCH_CORRECTION_FUNC DEFAULT + EXCH_CORRECTION_FUNC DEFAULT EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION - &END + &END AUXILIARY_DENSITY_MATRIX_METHOD &EXCITED_STATES T - STATE 1 + STATE 1 &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 50 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 50 EPS_SCF 1.0E-7 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 50 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + ADMM_KERNEL_CORRECTION_SYMMETRIC + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET ORB DZV-GTH-PADE BASIS_SET AUX_FIT FIT3 @@ -74,28 +96,9 @@ BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -## RUN_TYPE DEBUG -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .FALSE. - STOP_ON_MISMATCH F - DE 0.001 -&END DEBUG diff --git a/tests/QS/regtest-tddfpt-force-3/h2o_f33.inp b/tests/QS/regtest-tddfpt-force-3/h2o_f33.inp index 93cb973d3b..afe6a26230 100644 --- a/tests/QS/regtest-tddfpt-force-3/h2o_f33.inp +++ b/tests/QS/regtest-tddfpt-force-3/h2o_f33.inp @@ -1,68 +1,80 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT + BASIS_SET_FILE_NAME BASIS_SET + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &MGRID + CUTOFF 360 + REL_CUTOFF 60 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - BASIS_SET_FILE_NAME BASIS_SET - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 50 EPS_SCF 1.0E-7 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0 &RI - EPS_FILTER 1.0E-12 - &END - &END + EPS_FILTER 1.0E-12 + &END RI + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 360 - REL_CUTOFF 60 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + RKS_TRIPLETS F + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -71,20 +83,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END - diff --git a/tests/QS/regtest-tddfpt-force-3/h2o_f34.inp b/tests/QS/regtest-tddfpt-force-3/h2o_f34.inp index 047030f70b..639aa8e06f 100644 --- a/tests/QS/regtest-tddfpt-force-3/h2o_f34.inp +++ b/tests/QS/regtest-tddfpt-force-3/h2o_f34.inp @@ -1,69 +1,81 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT + BASIS_SET_FILE_NAME BASIS_SET + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &MGRID + CUTOFF 360 + REL_CUTOFF 60 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - BASIS_SET_FILE_NAME BASIS_SET - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 50 EPS_SCF 1.0E-7 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0 &RI - RI_METRIC IDENTITY EPS_FILTER 1.0E-12 - &END - &END + RI_METRIC IDENTITY + &END RI + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 360 - REL_CUTOFF 60 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + RKS_TRIPLETS F + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -72,20 +84,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END - diff --git a/tests/QS/regtest-tddfpt-force-3/h2o_f35.inp b/tests/QS/regtest-tddfpt-force-3/h2o_f35.inp index 11bffe20f8..e467f57e94 100644 --- a/tests/QS/regtest-tddfpt-force-3/h2o_f35.inp +++ b/tests/QS/regtest-tddfpt-force-3/h2o_f35.inp @@ -1,69 +1,81 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT + BASIS_SET_FILE_NAME BASIS_SET + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &MGRID + CUTOFF 360 + REL_CUTOFF 60 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - BASIS_SET_FILE_NAME BASIS_SET - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 50 EPS_SCF 1.0E-7 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0 &RI - RI_FLAVOR MO - EPS_FILTER 1.0E-12 - &END - &END + EPS_FILTER 1.0E-12 + RI_FLAVOR MO + &END RI + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 360 - REL_CUTOFF 60 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + RKS_TRIPLETS F + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -72,20 +84,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END - diff --git a/tests/QS/regtest-tddfpt-force-3/h2o_f36.inp b/tests/QS/regtest-tddfpt-force-3/h2o_f36.inp index dc1c4567bf..d73670d4a1 100644 --- a/tests/QS/regtest-tddfpt-force-3/h2o_f36.inp +++ b/tests/QS/regtest-tddfpt-force-3/h2o_f36.inp @@ -1,73 +1,85 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - ADMM_KERNEL_CORRECTION_SYMMETRIC - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-4 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT - &QS - METHOD GPW - &END QS BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE &END AUXILIARY_DENSITY_MATRIX_METHOD + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &MGRID + CUTOFF 100 + REL_CUTOFF 60 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + METHOD GPW + &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-5 - &END - MAX_SCF 50 EPS_SCF 1.0E-5 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-5 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL &HF FRACTION 1.0 &RI - EPS_FILTER 1.0E-9 - &END - &END + EPS_FILTER 1.0E-9 + &END RI + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 100 - REL_CUTOFF 60 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + ADMM_KERNEL_CORRECTION_SYMMETRIC + CONVERGENCE [eV] 1.0e-4 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + RKS_TRIPLETS F + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET SZV-GTH-PADE BASIS_SET AUX_FIT FIT3 @@ -78,20 +90,9 @@ BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END - diff --git a/tests/QS/regtest-tddfpt-force-gapw/bnt1.inp b/tests/QS/regtest-tddfpt-force-gapw/bnt1.inp index 175ca1f742..4e12e4dc0d 100644 --- a/tests/QS/regtest-tddfpt-force-gapw/bnt1.inp +++ b/tests/QS/regtest-tddfpt-force-gapw/bnt1.inp @@ -1,59 +1,64 @@ &GLOBAL - PROJECT bn_test - RUN_TYPE DEBUG PRINT_LEVEL LOW + PROJECT bn_test + RUN_TYPE DEBUG &END GLOBAL +&DEBUG + CHECK_ATOM_FORCE 1 z + DE 0.001 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .TRUE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL METHOD QS - &PROPERTIES - &TDDFPT - KERNEL FULL - RKS_TRIPLETS F - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-8 - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL_UZH - &QS - METHOD GAPW - EPS_DEFAULT 1.E-10 - EPSFIT 1.E-4 - EPSISO 1.E-12 - EPSRHO0 1.E-6 - LMAXN0 4 - GAPW_1C_BASIS EXT_SMALL - &END QS &EXCITED_STATES T - STATE 1 - DEBUG_FORCES T + DEBUG_FORCES T + STATE 1 &END EXCITED_STATES - &MGRID CUTOFF 240 REL_CUTOFF 60 &END MGRID - + &QS + EPSFIT 1.E-4 + EPSISO 1.E-12 + EPSRHO0 1.E-6 + EPS_DEFAULT 1.E-10 + GAPW_1C_BASIS EXT_SMALL + LMAXN0 4 + METHOD GAPW + &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.E-6 - MAX_SCF 30 + EPS_SCF 1.E-6 + MAX_SCF 30 + SCF_GUESS ATOMIC &END SCF - &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &END DFT - + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-8 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + RKS_TRIPLETS F + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL - ABC 5.00 5.00 5.00 - PERIODIC NONE + ABC 5.00 5.00 5.00 + PERIODIC NONE &END CELL &COORD N 0.000000 0.000000 0.737566 @@ -61,34 +66,17 @@ H 0.000000 1.056538 -1.163089 H -0.000000 -1.056538 -1.163089 &END COORD - &KIND H BASIS_SET DZV-GTH POTENTIAL GTH-GGA-q1 &END KIND - &KIND B BASIS_SET DZVP-GTH POTENTIAL GTH-GGA-q3 &END KIND - &KIND N BASIS_SET DZVP-GTH POTENTIAL GTH-GGA-q5 &END KIND - &END SUBSYS - &END FORCE_EVAL - -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .FALSE. - CHECK_ATOM_FORCE 1 z - STOP_ON_MISMATCH T - DE 0.001 -&END - - diff --git a/tests/QS/regtest-tddfpt-force-gapw/bnt2.inp b/tests/QS/regtest-tddfpt-force-gapw/bnt2.inp index de5cfe363e..9c9c41860f 100644 --- a/tests/QS/regtest-tddfpt-force-gapw/bnt2.inp +++ b/tests/QS/regtest-tddfpt-force-gapw/bnt2.inp @@ -1,60 +1,65 @@ &GLOBAL - PROJECT bn_test - RUN_TYPE DEBUG PRINT_LEVEL LOW + PROJECT bn_test + RUN_TYPE DEBUG &END GLOBAL +&DEBUG + CHECK_ATOM_FORCE 1 z + DE 0.001 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .TRUE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL METHOD QS - &PROPERTIES - &TDDFPT - KERNEL FULL - RKS_TRIPLETS F - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-8 - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL_UZH - &QS - METHOD GAPW - FORCE_PAW - EPS_DEFAULT 1.E-10 - EPSFIT 1.E-4 - EPSISO 1.E-12 - EPSRHO0 1.E-6 - LMAXN0 4 - GAPW_1C_BASIS EXT_SMALL - &END QS &EXCITED_STATES T - STATE 1 - DEBUG_FORCES T + DEBUG_FORCES T + STATE 1 &END EXCITED_STATES - &MGRID CUTOFF 240 REL_CUTOFF 60 &END MGRID - + &QS + EPSFIT 1.E-4 + EPSISO 1.E-12 + EPSRHO0 1.E-6 + EPS_DEFAULT 1.E-10 + FORCE_PAW + GAPW_1C_BASIS EXT_SMALL + LMAXN0 4 + METHOD GAPW + &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.E-6 - MAX_SCF 30 + EPS_SCF 1.E-6 + MAX_SCF 30 + SCF_GUESS ATOMIC &END SCF - &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &END DFT - + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-8 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + RKS_TRIPLETS F + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL - ABC 5.00 5.00 5.00 - PERIODIC NONE + ABC 5.00 5.00 5.00 + PERIODIC NONE &END CELL &COORD N 0.000000 0.000000 0.737566 @@ -62,34 +67,17 @@ H 0.000000 1.056538 -1.163089 H -0.000000 -1.056538 -1.163089 &END COORD - &KIND H BASIS_SET DZV-GTH POTENTIAL GTH-GGA-q1 &END KIND - &KIND B BASIS_SET DZVP-GTH POTENTIAL GTH-GGA-q3 &END KIND - &KIND N BASIS_SET DZVP-GTH POTENTIAL GTH-GGA-q5 &END KIND - &END SUBSYS - &END FORCE_EVAL - -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .FALSE. - CHECK_ATOM_FORCE 1 z - STOP_ON_MISMATCH T - DE 0.001 -&END - - diff --git a/tests/QS/regtest-tddfpt-force-gapw/bnt3.inp b/tests/QS/regtest-tddfpt-force-gapw/bnt3.inp index a7d73bb1e9..c6a3ea3130 100644 --- a/tests/QS/regtest-tddfpt-force-gapw/bnt3.inp +++ b/tests/QS/regtest-tddfpt-force-gapw/bnt3.inp @@ -1,59 +1,64 @@ &GLOBAL - PROJECT bn_test - RUN_TYPE DEBUG PRINT_LEVEL LOW + PROJECT bn_test + RUN_TYPE DEBUG &END GLOBAL +&DEBUG + CHECK_ATOM_FORCE 1 z + DE 0.001 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .TRUE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL METHOD QS - &PROPERTIES - &TDDFPT - KERNEL FULL - RKS_TRIPLETS F - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-8 - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL_UZH - &QS - METHOD GAPW - EPS_DEFAULT 1.E-10 - EPSFIT 1.E-3 - EPSISO 1.E-12 - EPSRHO0 1.E-6 - LMAXN0 4 - GAPW_1C_BASIS EXT_SMALL - &END QS &EXCITED_STATES T - STATE 1 - DEBUG_FORCES T + DEBUG_FORCES T + STATE 1 &END EXCITED_STATES - &MGRID CUTOFF 240 REL_CUTOFF 60 &END MGRID - + &QS + EPSFIT 1.E-3 + EPSISO 1.E-12 + EPSRHO0 1.E-6 + EPS_DEFAULT 1.E-10 + GAPW_1C_BASIS EXT_SMALL + LMAXN0 4 + METHOD GAPW + &END QS &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.E-6 - MAX_SCF 30 + EPS_SCF 1.E-6 + MAX_SCF 30 + SCF_GUESS ATOMIC &END SCF - &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &END DFT - + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-8 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + RKS_TRIPLETS F + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL - ABC 5.00 5.00 5.00 - PERIODIC NONE + ABC 5.00 5.00 5.00 + PERIODIC NONE &END CELL &COORD N 0.000000 0.000000 0.737566 @@ -61,34 +66,17 @@ H 0.000000 1.056538 -1.163089 H -0.000000 -1.056538 -1.163089 &END COORD - &KIND H BASIS_SET DZV-GTH POTENTIAL GTH-GGA-q1 &END KIND - &KIND B BASIS_SET DZVP-GTH POTENTIAL GTH-GGA-q3 &END KIND - &KIND N BASIS_SET DZVP-GTH POTENTIAL GTH-GGA-q5 &END KIND - &END SUBSYS - &END FORCE_EVAL - -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .FALSE. - CHECK_ATOM_FORCE 1 z - STOP_ON_MISMATCH T - DE 0.001 -&END - - diff --git a/tests/QS/regtest-tddfpt-force-gapw/ft1.inp b/tests/QS/regtest-tddfpt-force-gapw/ft1.inp index f84aa54f16..8e32277e7a 100644 --- a/tests/QS/regtest-tddfpt-force-gapw/ft1.inp +++ b/tests/QS/regtest-tddfpt-force-gapw/ft1.inp @@ -1,76 +1,89 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT cc02 + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_ATOM_FORCE 1 z + DE 0.001 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .TRUE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. + MAX_RELATIVE_ERROR 0.05 + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - RKS_TRIPLETS F - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-06 - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM POTENTIAL_FILE_NAME GTH_POTENTIALS &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_PURIFICATION_METHOD NONE - METHOD BASIS_PROJECTION - EXCH_SCALING_MODEL NONE - EXCH_CORRECTION_FUNC NONE - &END + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC NONE + EXCH_SCALING_MODEL NONE + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD + &EXCITED_STATES T + DEBUG_FORCES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 180 REL_CUTOFF 30 &END MGRID - &QS - METHOD GAPW - EPS_DEFAULT 1.E-10 - &END QS - &EXCITED_STATES T - STATE 1 - DEBUG_FORCES T - &END EXCITED_STATES - &SCF - SCF_GUESS ATOMIC - MAX_SCF 100 - EPS_SCF 1.0E-6 - &END SCF - &XC - &XC_FUNCTIONAL PBE0 - &END XC_FUNCTIONAL - &HF - &SCREENING - SCREEN_P_FORCES F - &END SCREENING - &END HF - &END XC + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &PRINT &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + EPS_DEFAULT 1.E-10 + METHOD GAPW + &END QS + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 100 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + &SCREENING + SCREEN_P_FORCES F + &END SCREENING + &END HF + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL + &END XC &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-06 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + RKS_TRIPLETS F + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL - ABC [angstrom] 4.5 4.5 4.5 + ABC [angstrom] 4.5 4.5 4.5 PERIODIC NONE - &END + &END CELL &COORD -C 0.0000000000 0.0000000000 -0.5265526741 -O 0.0000000000 0.0000000000 0.6555124750 -H 0.0000000000 -0.9325664988 -1.1133424527 -H 0.0000000000 0.9325664988 -1.1133424527 + C 0.0000000000 0.0000000000 -0.5265526741 + O 0.0000000000 0.0000000000 0.6555124750 + H 0.0000000000 -0.9325664988 -1.1133424527 + H 0.0000000000 0.9325664988 -1.1133424527 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE BASIS_SET AUX_FIT cFIT3 @@ -86,21 +99,9 @@ H 0.0000000000 0.9325664988 -1.1133424527 BASIS_SET AUX_FIT cFIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT cc02 - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .FALSE. - CHECK_ATOM_FORCE 1 z - STOP_ON_MISMATCH T - DE 0.001 - MAX_RELATIVE_ERROR 0.05 -&END diff --git a/tests/QS/regtest-tddfpt-force-gapw/ft2.inp b/tests/QS/regtest-tddfpt-force-gapw/ft2.inp index f480b6f3de..91c7147c92 100644 --- a/tests/QS/regtest-tddfpt-force-gapw/ft2.inp +++ b/tests/QS/regtest-tddfpt-force-gapw/ft2.inp @@ -1,78 +1,91 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT cc02 + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_ATOM_FORCE 1 z + DE 0.001 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .TRUE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. + MAX_RELATIVE_ERROR 0.05 + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - RKS_TRIPLETS F - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-06 - ADMM_KERNEL_CORRECTION_SYMMETRIC T - ADMM_KERNEL_XC_CORRECTION F - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM POTENTIAL_FILE_NAME GTH_POTENTIALS &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_PURIFICATION_METHOD NONE - METHOD BASIS_PROJECTION - EXCH_SCALING_MODEL NONE - EXCH_CORRECTION_FUNC LDA_X_LIBXC - &END + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC LDA_X_LIBXC + EXCH_SCALING_MODEL NONE + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD + &EXCITED_STATES T + DEBUG_FORCES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 180 REL_CUTOFF 30 &END MGRID - &QS - METHOD GAPW - EPS_DEFAULT 1.E-10 - &END QS - &EXCITED_STATES T - STATE 1 - DEBUG_FORCES T - &END EXCITED_STATES - &SCF - SCF_GUESS ATOMIC - MAX_SCF 20 - EPS_SCF 1.0E-6 - &END SCF - &XC - &XC_FUNCTIONAL PBE0 - &END XC_FUNCTIONAL - &HF - &SCREENING - SCREEN_P_FORCES F - &END SCREENING - &END HF - &END XC + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &PRINT &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + EPS_DEFAULT 1.E-10 + METHOD GAPW + &END QS + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 20 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + &SCREENING + SCREEN_P_FORCES F + &END SCREENING + &END HF + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL + &END XC &END DFT + &PROPERTIES + &TDDFPT + ADMM_KERNEL_CORRECTION_SYMMETRIC T + ADMM_KERNEL_XC_CORRECTION F + CONVERGENCE [eV] 1.0e-06 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + RKS_TRIPLETS F + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL - ABC [angstrom] 4.5 4.5 4.5 + ABC [angstrom] 4.5 4.5 4.5 PERIODIC NONE - &END + &END CELL &COORD -C 0.0000000000 0.0000000000 -0.5265526741 -O 0.0000000000 0.0000000000 0.6555124750 -H 0.0000000000 -0.9325664988 -1.1133424527 -H 0.0000000000 0.9325664988 -1.1133424527 + C 0.0000000000 0.0000000000 -0.5265526741 + O 0.0000000000 0.0000000000 0.6555124750 + H 0.0000000000 -0.9325664988 -1.1133424527 + H 0.0000000000 0.9325664988 -1.1133424527 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE BASIS_SET AUX_FIT cFIT3 @@ -88,21 +101,9 @@ H 0.0000000000 0.9325664988 -1.1133424527 BASIS_SET AUX_FIT cFIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT cc02 - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .FALSE. - CHECK_ATOM_FORCE 1 z - STOP_ON_MISMATCH T - DE 0.001 - MAX_RELATIVE_ERROR 0.05 -&END diff --git a/tests/QS/regtest-tddfpt-force-gapw/ft3.inp b/tests/QS/regtest-tddfpt-force-gapw/ft3.inp index 19968e7c8b..18e922d716 100644 --- a/tests/QS/regtest-tddfpt-force-gapw/ft3.inp +++ b/tests/QS/regtest-tddfpt-force-gapw/ft3.inp @@ -1,78 +1,91 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT cc02 + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_ATOM_FORCE 1 z + DE 0.001 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .TRUE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. + MAX_RELATIVE_ERROR 0.05 + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - RKS_TRIPLETS F - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-06 - ADMM_KERNEL_CORRECTION_SYMMETRIC T - ADMM_KERNEL_XC_CORRECTION T - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET BASIS_SET_FILE_NAME BASIS_ADMM POTENTIAL_FILE_NAME GTH_POTENTIALS &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_PURIFICATION_METHOD NONE - METHOD BASIS_PROJECTION - EXCH_SCALING_MODEL NONE - EXCH_CORRECTION_FUNC LDA_X_LIBXC - &END + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC LDA_X_LIBXC + EXCH_SCALING_MODEL NONE + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD + &EXCITED_STATES T + DEBUG_FORCES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 180 REL_CUTOFF 40 &END MGRID - &QS - METHOD GAPW - EPS_DEFAULT 1.E-10 - &END QS - &EXCITED_STATES T - STATE 1 - DEBUG_FORCES T - &END EXCITED_STATES - &SCF - SCF_GUESS ATOMIC - MAX_SCF 100 - EPS_SCF 1.0E-6 - &END SCF - &XC - &XC_FUNCTIONAL PBE0 - &END XC_FUNCTIONAL - &HF - &SCREENING - SCREEN_P_FORCES F - &END SCREENING - &END HF - &END XC + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &PRINT &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + EPS_DEFAULT 1.E-10 + METHOD GAPW + &END QS + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 100 + SCF_GUESS ATOMIC + &END SCF + &XC + &HF + &SCREENING + SCREEN_P_FORCES F + &END SCREENING + &END HF + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL + &END XC &END DFT + &PROPERTIES + &TDDFPT + ADMM_KERNEL_CORRECTION_SYMMETRIC T + ADMM_KERNEL_XC_CORRECTION T + CONVERGENCE [eV] 1.0e-06 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + RKS_TRIPLETS F + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL - ABC [angstrom] 5.0 5.0 5.0 + ABC [angstrom] 5.0 5.0 5.0 PERIODIC NONE - &END + &END CELL &COORD -C 0.0000000000 0.0000000000 -0.5265526741 -O 0.0000000000 0.0000000000 0.6555124750 -H 0.0000000000 -0.9325664988 -1.1133424527 -H 0.0000000000 0.9325664988 -1.1133424527 + C 0.0000000000 0.0000000000 -0.5265526741 + O 0.0000000000 0.0000000000 0.6555124750 + H 0.0000000000 -0.9325664988 -1.1133424527 + H 0.0000000000 0.9325664988 -1.1133424527 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE BASIS_SET AUX_FIT cFIT3 @@ -88,21 +101,9 @@ H 0.0000000000 0.9325664988 -1.1133424527 BASIS_SET AUX_FIT cFIT3 POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT cc02 - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .FALSE. - CHECK_ATOM_FORCE 1 z - STOP_ON_MISMATCH T - DE 0.001 - MAX_RELATIVE_ERROR 0.05 -&END diff --git a/tests/QS/regtest-tddfpt-force-gapw/h2o_f01_coulomb_only.inp b/tests/QS/regtest-tddfpt-force-gapw/h2o_f01_coulomb_only.inp index 13a5ac3de0..10dffe6859 100644 --- a/tests/QS/regtest-tddfpt-force-gapw/h2o_f01_coulomb_only.inp +++ b/tests/QS/regtest-tddfpt-force-gapw/h2o_f01_coulomb_only.inp @@ -1,66 +1,81 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE ENERGY_FORCE +&END GLOBAL + +&DEBUG + CHECK_DIPOLE_DIRS Z + DE 0.0001 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .TRUE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &END XC - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-5 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT + &EXCITED_STATES T + DEBUG_FORCES T + STATE 4 + &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 60 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GAPW &END QS - &EXCITED_STATES T - STATE 4 - DEBUG_FORCES T - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-8 - &END - MAX_SCF 50 EPS_SCF 1.0E-8 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-8 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 60 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-5 + KERNEL FULL + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &XC + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -69,22 +84,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE ENERGY_FORCE -&END GLOBAL -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - CHECK_DIPOLE_DIRS Z - DEBUG_POLARIZABILITY .FALSE. - DE 0.0001 -&END diff --git a/tests/QS/regtest-tddfpt-force-gapw/h2o_f01_pbe.inp b/tests/QS/regtest-tddfpt-force-gapw/h2o_f01_pbe.inp index ef9bfb002f..0b7931aa2d 100644 --- a/tests/QS/regtest-tddfpt-force-gapw/h2o_f01_pbe.inp +++ b/tests/QS/regtest-tddfpt-force-gapw/h2o_f01_pbe.inp @@ -1,71 +1,83 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_ATOM_FORCE 3 y + DE 0.001 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .TRUE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. + MAX_RELATIVE_ERROR 0.30 +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-8 - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &EFIELD + &END EFIELD + &EXCITED_STATES T + DEBUG_FORCES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 180 REL_CUTOFF 40 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS - METHOD GAPW EPS_DEFAULT 1.E-10 + METHOD GAPW &END QS - &EFIELD - &END - &EXCITED_STATES T - STATE 1 - DEBUG_FORCES T - &END EXCITED_STATES &SCF + EPS_SCF 1.0E-6 + MAX_SCF 20 SCF_GUESS RESTART &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - STEPSIZE 0.1 - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + STEPSIZE 0.1 + &END OT &OUTER_SCF - MAX_SCF 20 - EPS_SCF 1.0E-6 - &END - MAX_SCF 20 - EPS_SCF 1.0E-6 + EPS_SCF 1.0E-6 + MAX_SCF 20 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-8 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.5 4.5 4.5 PERIODIC NONE - &END + &END CELL &COORD - O 1.000000 0.000000 0.000000 - H 0.000000 -0.00 0.520545 - H 0.000000 0.52 0.520545 + O 1.000000 0.000000 0.000000 + H 0.000000 -0.00 0.520545 + H 0.000000 0.52 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -78,20 +90,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT td_dipole - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .FALSE. - CHECK_ATOM_FORCE 3 y - DE 0.001 - MAX_RELATIVE_ERROR 0.30 -&END diff --git a/tests/QS/regtest-tddfpt-force-gapw/h2o_f01_pbe_gapwxc.inp b/tests/QS/regtest-tddfpt-force-gapw/h2o_f01_pbe_gapwxc.inp index c40a4d7f11..dcf8c66ee3 100644 --- a/tests/QS/regtest-tddfpt-force-gapw/h2o_f01_pbe_gapwxc.inp +++ b/tests/QS/regtest-tddfpt-force-gapw/h2o_f01_pbe_gapwxc.inp @@ -1,73 +1,85 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_dipole + RUN_TYPE ENERGY_FORCE + # RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_DIPOLE_DIRS Z + DE 0.00001 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .TRUE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-5 - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &EFIELD + &END EFIELD + &EXCITED_STATES T + DEBUG_FORCES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 200 REL_CUTOFF 60 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &PRINT + &END PRINT &QS - METHOD GAPW_XC EPS_DEFAULT 1.E-15 + METHOD GAPW_XC &END QS - &EFIELD - &END - &EXCITED_STATES T - STATE 1 - DEBUG_FORCES T - &END EXCITED_STATES &SCF + EPS_SCF 1.0E-7 + MAX_SCF 20 SCF_GUESS RESTART &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - STEPSIZE 0.1 - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + STEPSIZE 0.1 + &END OT &OUTER_SCF - MAX_SCF 20 - EPS_SCF 1.0E-7 - &END - MAX_SCF 20 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 20 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-5 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 5.0 5.0 5.0 PERIODIC NONE - &END + &END CELL &COORD - O 1.000000 0.000000 0.000000 - H 0.000000 -0.00 0.520545 - H 0.000000 0.52 0.520545 + O 1.000000 0.000000 0.000000 + H 0.000000 -0.00 0.520545 + H 0.000000 0.52 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -80,20 +92,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT td_dipole - RUN_TYPE ENERGY_FORCE -# RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - CHECK_DIPOLE_DIRS Z - DEBUG_POLARIZABILITY .FALSE. - DE 0.00001 -&END diff --git a/tests/QS/regtest-tddfpt-force-gapw/h2o_f02_coulomb_only.inp b/tests/QS/regtest-tddfpt-force-gapw/h2o_f02_coulomb_only.inp index a666e54887..35b5f6f45f 100644 --- a/tests/QS/regtest-tddfpt-force-gapw/h2o_f02_coulomb_only.inp +++ b/tests/QS/regtest-tddfpt-force-gapw/h2o_f02_coulomb_only.inp @@ -1,77 +1,89 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_dipole + RUN_TYPE ENERGY_FORCE + # RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_DIPOLE_DIRS Z + DE 0.0001 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .TRUE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &END XC - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &EFIELD + &END EFIELD + &EXCITED_STATES T + DEBUG_FORCES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 800 REL_CUTOFF 80 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS - METHOD GAPW EPS_DEFAULT 1.E-14 + METHOD GAPW &END QS - &EFIELD - &END - &EXCITED_STATES T - STATE 1 - DEBUG_FORCES T - &END EXCITED_STATES &SCF + EPS_SCF 1.0E-7 + MAX_SCF 20 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - STEPSIZE 0.1 - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + STEPSIZE 0.1 + &END OT &OUTER_SCF - MAX_SCF 20 - EPS_SCF 1.0E-7 - &END - MAX_SCF 20 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 20 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL NONE &END XC_FUNCTIONAL &END XC - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + &XC + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.52 0.520545 - H 0.000000 0.52 0.520545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.52 0.520545 + H 0.000000 0.52 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -84,22 +96,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT td_dipole - RUN_TYPE ENERGY_FORCE -# RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - CHECK_DIPOLE_DIRS Z - DEBUG_POLARIZABILITY .FALSE. - DE 0.0001 -&END - - diff --git a/tests/QS/regtest-tddfpt-force-gapw/h2o_t01.inp b/tests/QS/regtest-tddfpt-force-gapw/h2o_t01.inp index b3c8863b82..9ad33aa096 100644 --- a/tests/QS/regtest-tddfpt-force-gapw/h2o_t01.inp +++ b/tests/QS/regtest-tddfpt-force-gapw/h2o_t01.inp @@ -1,64 +1,73 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_force + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_ATOM_FORCE 1 z + DEBUG_FORCES .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL NONE - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &EXCITED_STATES T + DEBUG_FORCES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 200 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS - METHOD GAPW EPS_DEFAULT 1.E-14 + METHOD GAPW &END QS - &EXCITED_STATES T - STATE 1 - DEBUG_FORCES T - &END EXCITED_STATES &SCF + EPS_SCF 1.0E-7 + MAX_SCF 20 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - STEPSIZE 0.1 - &END + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + STEPSIZE 0.1 + &END OT &OUTER_SCF - MAX_SCF 20 - EPS_SCF 1.0E-7 - &END - MAX_SCF 20 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 20 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL NONE + MAX_ITER 50 + NSTATES 1 + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -67,19 +76,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT td_force - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - CHECK_ATOM_FORCE 1 z - STOP_ON_MISMATCH T -&END - - diff --git a/tests/QS/regtest-tddfpt-force-gapw/h2o_t02.inp b/tests/QS/regtest-tddfpt-force-gapw/h2o_t02.inp index d0a15ac895..a00fc94943 100644 --- a/tests/QS/regtest-tddfpt-force-gapw/h2o_t02.inp +++ b/tests/QS/regtest-tddfpt-force-gapw/h2o_t02.inp @@ -1,64 +1,73 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_force + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_ATOM_FORCE 1 z + DEBUG_FORCES .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL NONE - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &EXCITED_STATES T + DEBUG_FORCES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 200 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS - METHOD GAPW EPS_DEFAULT 1.E-14 + METHOD GAPW &END QS - &EXCITED_STATES T - STATE 1 - DEBUG_FORCES T - &END EXCITED_STATES &SCF + EPS_SCF 1.0E-7 + MAX_SCF 20 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - STEPSIZE 0.1 - &END + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + STEPSIZE 0.1 + &END OT &OUTER_SCF - MAX_SCF 20 - EPS_SCF 1.0E-7 - &END - MAX_SCF 20 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 20 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL NONE + MAX_ITER 50 + NSTATES 1 + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -67,19 +76,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT td_force - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - CHECK_ATOM_FORCE 1 z - STOP_ON_MISMATCH T -&END - - diff --git a/tests/QS/regtest-tddfpt-force-gapw/h2o_t03.inp b/tests/QS/regtest-tddfpt-force-gapw/h2o_t03.inp index 436dad3edd..5f4ac5baf5 100644 --- a/tests/QS/regtest-tddfpt-force-gapw/h2o_t03.inp +++ b/tests/QS/regtest-tddfpt-force-gapw/h2o_t03.inp @@ -1,64 +1,73 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_force + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_ATOM_FORCE 1 z + DEBUG_FORCES .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL NONE - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &EXCITED_STATES T + DEBUG_FORCES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 200 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS - METHOD GAPW EPS_DEFAULT 1.E-14 + METHOD GAPW &END QS - &EXCITED_STATES T - STATE 1 - DEBUG_FORCES T - &END EXCITED_STATES &SCF + EPS_SCF 1.0E-7 + MAX_SCF 20 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - STEPSIZE 0.1 - &END + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + STEPSIZE 0.1 + &END OT &OUTER_SCF - MAX_SCF 20 - EPS_SCF 1.0E-7 - &END - MAX_SCF 20 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 20 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL NONE + MAX_ITER 50 + NSTATES 1 + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -67,19 +76,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT td_force - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - CHECK_ATOM_FORCE 1 z - STOP_ON_MISMATCH T -&END - - diff --git a/tests/QS/regtest-tddfpt-force-gapw/h2o_t04.inp b/tests/QS/regtest-tddfpt-force-gapw/h2o_t04.inp index 9c75045a0a..71e7496f25 100644 --- a/tests/QS/regtest-tddfpt-force-gapw/h2o_t04.inp +++ b/tests/QS/regtest-tddfpt-force-gapw/h2o_t04.inp @@ -1,64 +1,73 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_force + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_ATOM_FORCE 1 z + DEBUG_FORCES .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL STDA - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &EXCITED_STATES T + DEBUG_FORCES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 200 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS - METHOD GAPW EPS_DEFAULT 1.E-14 + METHOD GAPW &END QS - &EXCITED_STATES T - STATE 1 - DEBUG_FORCES T - &END EXCITED_STATES &SCF + EPS_SCF 1.0E-7 + MAX_SCF 20 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - STEPSIZE 0.1 - &END + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + STEPSIZE 0.1 + &END OT &OUTER_SCF - MAX_SCF 20 - EPS_SCF 1.0E-7 - &END - MAX_SCF 20 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 20 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL STDA + MAX_ITER 50 + NSTATES 1 + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -67,19 +76,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT td_force - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - CHECK_ATOM_FORCE 1 z - STOP_ON_MISMATCH T -&END - - diff --git a/tests/QS/regtest-tddfpt-force-gapw/h2o_t05.inp b/tests/QS/regtest-tddfpt-force-gapw/h2o_t05.inp index a96e63b40d..3d41edb61d 100644 --- a/tests/QS/regtest-tddfpt-force-gapw/h2o_t05.inp +++ b/tests/QS/regtest-tddfpt-force-gapw/h2o_t05.inp @@ -1,68 +1,77 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_force + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_ATOM_FORCE 1 z + DEBUG_FORCES .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &END XC - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &EXCITED_STATES T + DEBUG_FORCES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 200 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS - METHOD GAPW EPS_DEFAULT 1.E-14 + METHOD GAPW &END QS - &EXCITED_STATES T - STATE 1 - DEBUG_FORCES T - &END EXCITED_STATES &SCF + EPS_SCF 1.0E-7 + MAX_SCF 12 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - STEPSIZE 0.05 - &END + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + STEPSIZE 0.05 + &END OT &OUTER_SCF - MAX_SCF 20 - EPS_SCF 1.0E-7 - &END - MAX_SCF 12 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 20 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + &XC + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -71,19 +80,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT td_force - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - CHECK_ATOM_FORCE 1 z - STOP_ON_MISMATCH T -&END - - diff --git a/tests/QS/regtest-tddfpt-force-gapw/h2o_t06.inp b/tests/QS/regtest-tddfpt-force-gapw/h2o_t06.inp index a185342590..43573f623e 100644 --- a/tests/QS/regtest-tddfpt-force-gapw/h2o_t06.inp +++ b/tests/QS/regtest-tddfpt-force-gapw/h2o_t06.inp @@ -1,68 +1,77 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_force + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_ATOM_FORCE 1 y + DEBUG_FORCES .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &EXCITED_STATES T + DEBUG_FORCES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 200 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS - METHOD GAPW EPS_DEFAULT 1.E-10 + METHOD GAPW &END QS - &EXCITED_STATES T - STATE 1 - DEBUG_FORCES T - &END EXCITED_STATES &SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - STEPSIZE 0.1 - &END + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + STEPSIZE 0.1 + &END OT &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 10 - EPS_SCF 1.0E-6 + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 0.758602 0.504284 - H 0.000000 0.758602 -0.504284 + O 0.000000 0.000000 0.000000 + H 0.000000 0.758602 0.504284 + H 0.000000 0.758602 -0.504284 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -71,19 +80,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT td_force - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - CHECK_ATOM_FORCE 1 y - STOP_ON_MISMATCH T -&END - - diff --git a/tests/QS/regtest-tddfpt-force-gapw/h2o_t07.inp b/tests/QS/regtest-tddfpt-force-gapw/h2o_t07.inp index 3822b45ba8..9c27a1ba21 100644 --- a/tests/QS/regtest-tddfpt-force-gapw/h2o_t07.inp +++ b/tests/QS/regtest-tddfpt-force-gapw/h2o_t07.inp @@ -1,68 +1,77 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_force + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_ATOM_FORCE 1 z + DEBUG_FORCES .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME ALL_BASIS_SETS POTENTIAL_FILE_NAME ALL_POTENTIALS + &EXCITED_STATES T + DEBUG_FORCES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 200 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS - METHOD GAPW EPS_DEFAULT 1.E-10 + METHOD GAPW &END QS - &EXCITED_STATES T - STATE 1 - DEBUG_FORCES T - &END EXCITED_STATES &SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - STEPSIZE 0.1 - &END + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + STEPSIZE 0.1 + &END OT &OUTER_SCF - MAX_SCF 20 - EPS_SCF 1.0E-6 - &END - MAX_SCF 10 - EPS_SCF 1.0E-6 + EPS_SCF 1.0E-6 + MAX_SCF 20 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.500545 - H 0.000000 0.757136 0.500545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.500545 + H 0.000000 0.757136 0.500545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-ALL POTENTIAL ALL @@ -71,19 +80,9 @@ BASIS_SET DZVP-ALL POTENTIAL ALL &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT td_force - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - CHECK_ATOM_FORCE 1 z - STOP_ON_MISMATCH T -&END - - diff --git a/tests/QS/regtest-tddfpt-force-gapw/h2o_t08.inp b/tests/QS/regtest-tddfpt-force-gapw/h2o_t08.inp index 9e56b9a13e..19517405ed 100644 --- a/tests/QS/regtest-tddfpt-force-gapw/h2o_t08.inp +++ b/tests/QS/regtest-tddfpt-force-gapw/h2o_t08.inp @@ -1,68 +1,77 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_force + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_ATOM_FORCE 1 z + DEBUG_FORCES .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &XC - &XC_FUNCTIONAL PBE0 - &END XC_FUNCTIONAL - &END XC - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &EXCITED_STATES T + DEBUG_FORCES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 200 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS - METHOD GAPW EPS_DEFAULT 1.E-10 + METHOD GAPW &END QS - &EXCITED_STATES T - STATE 1 - DEBUG_FORCES T - &END EXCITED_STATES &SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - STEPSIZE 0.02 - &END + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + STEPSIZE 0.02 + &END OT &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 10 - EPS_SCF 1.0E-6 + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + &XC + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.504545 - H 0.000000 0.757136 0.504545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.504545 + H 0.000000 0.757136 0.504545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -71,19 +80,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT td_force - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - CHECK_ATOM_FORCE 1 z - STOP_ON_MISMATCH T -&END - - diff --git a/tests/QS/regtest-tddfpt-force-gapw/h2o_t09.inp b/tests/QS/regtest-tddfpt-force-gapw/h2o_t09.inp index 497828ca71..87b60e9e65 100644 --- a/tests/QS/regtest-tddfpt-force-gapw/h2o_t09.inp +++ b/tests/QS/regtest-tddfpt-force-gapw/h2o_t09.inp @@ -1,69 +1,78 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_force + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_ATOM_FORCE 1 z + DEBUG_FORCES .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS T - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &END XC - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &EXCITED_STATES T + DEBUG_FORCES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 200 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS - METHOD GAPW EPS_DEFAULT 1.E-10 + METHOD GAPW &END QS - &EXCITED_STATES T - STATE 1 - DEBUG_FORCES T - &END EXCITED_STATES &SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - STEPSIZE 0.1 - &END + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + STEPSIZE 0.1 + &END OT &OUTER_SCF - MAX_SCF 20 - EPS_SCF 1.0E-6 - &END - MAX_SCF 10 - EPS_SCF 1.0E-6 + EPS_SCF 1.0E-6 + MAX_SCF 20 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + RKS_TRIPLETS T + &XC + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.500545 - H 0.000000 0.757136 0.500545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.500545 + H 0.000000 0.757136 0.500545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -72,19 +81,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT td_force - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - CHECK_ATOM_FORCE 1 z - STOP_ON_MISMATCH T -&END - - diff --git a/tests/QS/regtest-tddfpt-force-gapw/h2o_t10.inp b/tests/QS/regtest-tddfpt-force-gapw/h2o_t10.inp index 3289482efd..c354fc2fe6 100644 --- a/tests/QS/regtest-tddfpt-force-gapw/h2o_t10.inp +++ b/tests/QS/regtest-tddfpt-force-gapw/h2o_t10.inp @@ -1,69 +1,78 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_force + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_ATOM_FORCE 1 z + DEBUG_FORCES .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS T - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &EXCITED_STATES T + DEBUG_FORCES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 200 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS - METHOD GAPW EPS_DEFAULT 1.E-10 + METHOD GAPW &END QS - &EXCITED_STATES T - STATE 1 - DEBUG_FORCES T - &END EXCITED_STATES &SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - STEPSIZE 0.1 - &END + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + STEPSIZE 0.1 + &END OT &OUTER_SCF - MAX_SCF 20 - EPS_SCF 1.0E-6 - &END - MAX_SCF 10 - EPS_SCF 1.0E-6 + EPS_SCF 1.0E-6 + MAX_SCF 20 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + RKS_TRIPLETS T + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.500545 - H 0.000000 0.757136 0.500545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.500545 + H 0.000000 0.757136 0.500545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -72,19 +81,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT td_force - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - CHECK_ATOM_FORCE 1 z - STOP_ON_MISMATCH T -&END - - diff --git a/tests/QS/regtest-tddfpt-force-gapw/h2o_t11.inp b/tests/QS/regtest-tddfpt-force-gapw/h2o_t11.inp index c388e32ead..442ac08ec7 100644 --- a/tests/QS/regtest-tddfpt-force-gapw/h2o_t11.inp +++ b/tests/QS/regtest-tddfpt-force-gapw/h2o_t11.inp @@ -1,60 +1,69 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_force + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_ATOM_FORCE 1 z + DEBUG_FORCES .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS T - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME ALL_BASIS_SETS POTENTIAL_FILE_NAME ALL_POTENTIALS + &EXCITED_STATES T + DEBUG_FORCES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 200 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS - METHOD GAPW EPS_DEFAULT 1.E-10 + METHOD GAPW &END QS - &EXCITED_STATES T - STATE 1 - DEBUG_FORCES T - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - MAX_SCF 20 EPS_SCF 1.0E-7 + MAX_SCF 20 + SCF_GUESS ATOMIC &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + RKS_TRIPLETS T + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 5.0 5.0 5.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.500545 - H 0.000000 0.757136 0.500545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.500545 + H 0.000000 0.757136 0.500545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-ALL POTENTIAL ALL @@ -63,19 +72,9 @@ BASIS_SET DZVP-ALL POTENTIAL ALL &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT td_force - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - CHECK_ATOM_FORCE 1 z - STOP_ON_MISMATCH T -&END - - diff --git a/tests/QS/regtest-tddfpt-force-gapw/h2o_t12.inp b/tests/QS/regtest-tddfpt-force-gapw/h2o_t12.inp index ff95255706..02fa367da1 100644 --- a/tests/QS/regtest-tddfpt-force-gapw/h2o_t12.inp +++ b/tests/QS/regtest-tddfpt-force-gapw/h2o_t12.inp @@ -1,60 +1,69 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_force + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_ATOM_FORCE 1 z + DEBUG_FORCES .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS T - &XC - &XC_FUNCTIONAL PBE0 - &END XC_FUNCTIONAL - &END XC - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &EXCITED_STATES T + DEBUG_FORCES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 200 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS - METHOD GAPW EPS_DEFAULT 1.E-10 + METHOD GAPW &END QS - &EXCITED_STATES T - STATE 1 - DEBUG_FORCES T - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - MAX_SCF 20 EPS_SCF 1.0E-6 + MAX_SCF 20 + SCF_GUESS ATOMIC &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + RKS_TRIPLETS T + &XC + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 5.0 5.0 5.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.504545 - H 0.000000 0.757136 0.504545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.504545 + H 0.000000 0.757136 0.504545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -63,19 +72,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT td_force - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - CHECK_ATOM_FORCE 1 z - STOP_ON_MISMATCH T -&END - - diff --git a/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t01.inp b/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t01.inp index da0c2fef0c..2f81745d1d 100644 --- a/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t01.inp +++ b/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t01.inp @@ -1,64 +1,73 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_force + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_ATOM_FORCE 1 z + DEBUG_FORCES .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL NONE - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &EXCITED_STATES T + DEBUG_FORCES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 200 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS - METHOD GAPW_XC EPS_DEFAULT 1.E-14 + METHOD GAPW_XC &END QS - &EXCITED_STATES T - STATE 1 - DEBUG_FORCES T - &END EXCITED_STATES &SCF + EPS_SCF 1.0E-7 + MAX_SCF 20 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - STEPSIZE 0.1 - &END + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + STEPSIZE 0.1 + &END OT &OUTER_SCF - MAX_SCF 20 - EPS_SCF 1.0E-7 - &END - MAX_SCF 20 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 20 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL NONE + MAX_ITER 50 + NSTATES 1 + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -67,19 +76,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT td_force - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - CHECK_ATOM_FORCE 1 z - STOP_ON_MISMATCH T -&END - - diff --git a/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t02.inp b/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t02.inp index d3d3b0acf4..bb051cf85c 100644 --- a/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t02.inp +++ b/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t02.inp @@ -1,64 +1,73 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_force + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_ATOM_FORCE 1 z + DEBUG_FORCES .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL NONE - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &EXCITED_STATES T + DEBUG_FORCES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 200 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS - METHOD GAPW_XC EPS_DEFAULT 1.E-14 + METHOD GAPW_XC &END QS - &EXCITED_STATES T - STATE 1 - DEBUG_FORCES T - &END EXCITED_STATES &SCF + EPS_SCF 1.0E-7 + MAX_SCF 20 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - STEPSIZE 0.1 - &END + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + STEPSIZE 0.1 + &END OT &OUTER_SCF - MAX_SCF 20 - EPS_SCF 1.0E-7 - &END - MAX_SCF 20 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 20 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL NONE + MAX_ITER 50 + NSTATES 1 + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -67,19 +76,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT td_force - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - CHECK_ATOM_FORCE 1 z - STOP_ON_MISMATCH T -&END - - diff --git a/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t03.inp b/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t03.inp index c7da1c392a..fb65e17767 100644 --- a/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t03.inp +++ b/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t03.inp @@ -1,64 +1,73 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_force + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_ATOM_FORCE 1 z + DEBUG_FORCES .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL NONE - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &EXCITED_STATES T + DEBUG_FORCES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 200 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS - METHOD GAPW_XC EPS_DEFAULT 1.E-14 + METHOD GAPW_XC &END QS - &EXCITED_STATES T - STATE 1 - DEBUG_FORCES T - &END EXCITED_STATES &SCF + EPS_SCF 1.0E-7 + MAX_SCF 20 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - STEPSIZE 0.1 - &END + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + STEPSIZE 0.1 + &END OT &OUTER_SCF - MAX_SCF 20 - EPS_SCF 1.0E-7 - &END - MAX_SCF 20 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 20 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL NONE + MAX_ITER 50 + NSTATES 1 + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -67,19 +76,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT td_force - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - CHECK_ATOM_FORCE 1 z - STOP_ON_MISMATCH T -&END - - diff --git a/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t04.inp b/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t04.inp index ba58b3668c..26e61cd41e 100644 --- a/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t04.inp +++ b/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t04.inp @@ -1,64 +1,73 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_force + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_ATOM_FORCE 1 z + DEBUG_FORCES .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL STDA - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &EXCITED_STATES T + DEBUG_FORCES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 200 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS - METHOD GAPW_XC EPS_DEFAULT 1.E-14 + METHOD GAPW_XC &END QS - &EXCITED_STATES T - STATE 1 - DEBUG_FORCES T - &END EXCITED_STATES &SCF + EPS_SCF 1.0E-7 + MAX_SCF 20 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - STEPSIZE 0.1 - &END + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + STEPSIZE 0.1 + &END OT &OUTER_SCF - MAX_SCF 20 - EPS_SCF 1.0E-7 - &END - MAX_SCF 20 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 20 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL STDA + MAX_ITER 50 + NSTATES 1 + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -67,19 +76,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT td_force - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - CHECK_ATOM_FORCE 1 z - STOP_ON_MISMATCH T -&END - - diff --git a/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t05.inp b/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t05.inp index 60f694fb68..b7cfa4bc9b 100644 --- a/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t05.inp +++ b/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t05.inp @@ -1,68 +1,77 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_force + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_ATOM_FORCE 1 z + DEBUG_FORCES .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &END XC - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &EXCITED_STATES T + DEBUG_FORCES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 200 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS - METHOD GAPW_XC EPS_DEFAULT 1.E-14 + METHOD GAPW_XC &END QS - &EXCITED_STATES T - STATE 1 - DEBUG_FORCES T - &END EXCITED_STATES &SCF + EPS_SCF 1.0E-7 + MAX_SCF 12 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - STEPSIZE 0.05 - &END + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + STEPSIZE 0.05 + &END OT &OUTER_SCF - MAX_SCF 20 - EPS_SCF 1.0E-7 - &END - MAX_SCF 12 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 20 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + &XC + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -71,19 +80,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT td_force - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - CHECK_ATOM_FORCE 1 z - STOP_ON_MISMATCH T -&END - - diff --git a/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t06.inp b/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t06.inp index 5e6cf1b39f..4dfed801e2 100644 --- a/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t06.inp +++ b/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t06.inp @@ -1,68 +1,77 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_force + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_ATOM_FORCE 1 y + DEBUG_FORCES .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &EXCITED_STATES T + DEBUG_FORCES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 200 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS - METHOD GAPW_XC EPS_DEFAULT 1.E-10 + METHOD GAPW_XC &END QS - &EXCITED_STATES T - STATE 1 - DEBUG_FORCES T - &END EXCITED_STATES &SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - STEPSIZE 0.1 - &END + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + STEPSIZE 0.1 + &END OT &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 10 - EPS_SCF 1.0E-6 + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 0.758602 0.504284 - H 0.000000 0.758602 -0.504284 + O 0.000000 0.000000 0.000000 + H 0.000000 0.758602 0.504284 + H 0.000000 0.758602 -0.504284 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -71,19 +80,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT td_force - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - CHECK_ATOM_FORCE 1 y - STOP_ON_MISMATCH T -&END - - diff --git a/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t07.inp b/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t07.inp index 90c37e095d..a516a4b4f9 100644 --- a/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t07.inp +++ b/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t07.inp @@ -1,68 +1,77 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_force + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_ATOM_FORCE 1 y + DEBUG_FORCES .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &EXCITED_STATES T + DEBUG_FORCES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 200 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS - METHOD GAPW_XC EPS_DEFAULT 1.E-10 + METHOD GAPW_XC &END QS - &EXCITED_STATES T - STATE 1 - DEBUG_FORCES T - &END EXCITED_STATES &SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - STEPSIZE 0.1 - &END + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + STEPSIZE 0.1 + &END OT &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 10 - EPS_SCF 1.0E-6 + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 0.758602 0.504284 - H 0.000000 0.758602 -0.504284 + O 0.000000 0.000000 0.000000 + H 0.000000 0.758602 0.504284 + H 0.000000 0.758602 -0.504284 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -71,19 +80,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT td_force - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - CHECK_ATOM_FORCE 1 y - STOP_ON_MISMATCH T -&END - - diff --git a/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t08.inp b/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t08.inp index a9de622db3..4a697546ee 100644 --- a/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t08.inp +++ b/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t08.inp @@ -1,68 +1,77 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_force + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_ATOM_FORCE 1 z + DEBUG_FORCES .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &XC - &XC_FUNCTIONAL PBE0 - &END XC_FUNCTIONAL - &END XC - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &EXCITED_STATES T + DEBUG_FORCES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 200 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS - METHOD GAPW_XC EPS_DEFAULT 1.E-10 + METHOD GAPW_XC &END QS - &EXCITED_STATES T - STATE 1 - DEBUG_FORCES T - &END EXCITED_STATES &SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - STEPSIZE 0.02 - &END + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + STEPSIZE 0.02 + &END OT &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 10 - EPS_SCF 1.0E-6 + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + &XC + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.504545 - H 0.000000 0.757136 0.504545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.504545 + H 0.000000 0.757136 0.504545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -71,19 +80,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT td_force - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - CHECK_ATOM_FORCE 1 z - STOP_ON_MISMATCH T -&END - - diff --git a/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t09.inp b/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t09.inp index 0e578374b3..28b26b3387 100644 --- a/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t09.inp +++ b/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t09.inp @@ -1,69 +1,78 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_force + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_ATOM_FORCE 1 z + DEBUG_FORCES .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS T - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &END XC - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &EXCITED_STATES T + DEBUG_FORCES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 200 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS - METHOD GAPW_XC EPS_DEFAULT 1.E-10 + METHOD GAPW_XC &END QS - &EXCITED_STATES T - STATE 1 - DEBUG_FORCES T - &END EXCITED_STATES &SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - STEPSIZE 0.1 - &END + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + STEPSIZE 0.1 + &END OT &OUTER_SCF - MAX_SCF 20 - EPS_SCF 1.0E-6 - &END - MAX_SCF 10 - EPS_SCF 1.0E-6 + EPS_SCF 1.0E-6 + MAX_SCF 20 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + RKS_TRIPLETS T + &XC + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.500545 - H 0.000000 0.757136 0.500545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.500545 + H 0.000000 0.757136 0.500545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -72,19 +81,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT td_force - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - CHECK_ATOM_FORCE 1 z - STOP_ON_MISMATCH T -&END - - diff --git a/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t10.inp b/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t10.inp index 40100e5437..17d82bde2e 100644 --- a/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t10.inp +++ b/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t10.inp @@ -1,69 +1,78 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_force + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_ATOM_FORCE 1 z + DEBUG_FORCES .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS T - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &EXCITED_STATES T + DEBUG_FORCES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 200 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS - METHOD GAPW_XC EPS_DEFAULT 1.E-10 + METHOD GAPW_XC &END QS - &EXCITED_STATES T - STATE 1 - DEBUG_FORCES T - &END EXCITED_STATES &SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - STEPSIZE 0.1 - &END + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + STEPSIZE 0.1 + &END OT &OUTER_SCF - MAX_SCF 20 - EPS_SCF 1.0E-6 - &END - MAX_SCF 10 - EPS_SCF 1.0E-6 + EPS_SCF 1.0E-6 + MAX_SCF 20 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + RKS_TRIPLETS T + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.500545 - H 0.000000 0.757136 0.500545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.500545 + H 0.000000 0.757136 0.500545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -72,19 +81,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT td_force - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - CHECK_ATOM_FORCE 1 z - STOP_ON_MISMATCH T -&END - - diff --git a/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t11.inp b/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t11.inp index ec7f996266..ccca31d9d7 100644 --- a/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t11.inp +++ b/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t11.inp @@ -1,69 +1,78 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_force + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_ATOM_FORCE 1 z + DEBUG_FORCES .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS T - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &EXCITED_STATES T + DEBUG_FORCES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 200 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS - METHOD GAPW_XC EPS_DEFAULT 1.E-10 + METHOD GAPW_XC &END QS - &EXCITED_STATES T - STATE 1 - DEBUG_FORCES T - &END EXCITED_STATES &SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - STEPSIZE 0.1 - &END + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + STEPSIZE 0.1 + &END OT &OUTER_SCF - MAX_SCF 20 - EPS_SCF 1.0E-6 - &END - MAX_SCF 10 - EPS_SCF 1.0E-6 + EPS_SCF 1.0E-6 + MAX_SCF 20 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + RKS_TRIPLETS T + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.500545 - H 0.000000 0.757136 0.500545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.500545 + H 0.000000 0.757136 0.500545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -72,19 +81,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT td_force - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - CHECK_ATOM_FORCE 1 z - STOP_ON_MISMATCH T -&END - - diff --git a/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t12.inp b/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t12.inp index 4c90e12103..1a59c1ca0e 100644 --- a/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t12.inp +++ b/tests/QS/regtest-tddfpt-force-gapw_xc/h2o_t12.inp @@ -1,69 +1,78 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_force + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + CHECK_ATOM_FORCE 1 z + DEBUG_FORCES .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS T - &XC - &XC_FUNCTIONAL PBE0 - &END XC_FUNCTIONAL - &END XC - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS + &EXCITED_STATES T + DEBUG_FORCES T + STATE 1 + &END EXCITED_STATES &MGRID CUTOFF 200 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS - METHOD GAPW_XC EPS_DEFAULT 1.E-10 + METHOD GAPW_XC &END QS - &EXCITED_STATES T - STATE 1 - DEBUG_FORCES T - &END EXCITED_STATES &SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - STEPSIZE 0.02 - &END + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + STEPSIZE 0.02 + &END OT &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 10 - EPS_SCF 1.0E-6 + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + RKS_TRIPLETS T + &XC + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.504545 - H 0.000000 0.757136 0.504545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.504545 + H 0.000000 0.757136 0.504545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -72,19 +81,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT td_force - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - CHECK_ATOM_FORCE 1 z - STOP_ON_MISMATCH T -&END - - diff --git a/tests/QS/regtest-tddfpt-force/h2o_f01.inp b/tests/QS/regtest-tddfpt-force/h2o_f01.inp index 9b94cb24e6..b71ecbeb8f 100644 --- a/tests/QS/regtest-tddfpt-force/h2o_f01.inp +++ b/tests/QS/regtest-tddfpt-force/h2o_f01.inp @@ -1,71 +1,83 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &END XC - &LINRES - PRECONDITIONER FULL_SINGLE_INVERSE - MAX_ITER 20 - EPS 1.0E-10 - EPS_FILTER 1.0E-15 - &END LINRES - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT + &EXCITED_STATES T + STATE 4 + &END EXCITED_STATES + &MGRID + CUTOFF 280 + REL_CUTOFF 60 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - &EXCITED_STATES T - STATE 4 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-8 - &END - MAX_SCF 50 EPS_SCF 1.0E-8 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-8 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 280 - REL_CUTOFF 60 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &LINRES + EPS 1.0E-10 + EPS_FILTER 1.0E-15 + MAX_ITER 20 + PRECONDITIONER FULL_SINGLE_INVERSE + &END LINRES + &XC + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -74,20 +86,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END - diff --git a/tests/QS/regtest-tddfpt-force/h2o_f02.inp b/tests/QS/regtest-tddfpt-force/h2o_f02.inp index 0194f52fd7..dad604fe8d 100644 --- a/tests/QS/regtest-tddfpt-force/h2o_f02.inp +++ b/tests/QS/regtest-tddfpt-force/h2o_f02.inp @@ -1,71 +1,83 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &LINRES - PRECONDITIONER FULL_SINGLE_INVERSE - MAX_ITER 20 - EPS 1.0E-10 - EPS_FILTER 1.0E-15 - &END LINRES - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &MGRID + CUTOFF 280 + REL_CUTOFF 60 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 50 EPS_SCF 1.0E-7 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 280 - REL_CUTOFF 60 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &LINRES + EPS 1.0E-10 + EPS_FILTER 1.0E-15 + MAX_ITER 20 + PRECONDITIONER FULL_SINGLE_INVERSE + &END LINRES + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -74,19 +86,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END diff --git a/tests/QS/regtest-tddfpt-force/h2o_f03.inp b/tests/QS/regtest-tddfpt-force/h2o_f03.inp index 9a1dc17282..59a4ab29eb 100644 --- a/tests/QS/regtest-tddfpt-force/h2o_f03.inp +++ b/tests/QS/regtest-tddfpt-force/h2o_f03.inp @@ -1,71 +1,83 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &LINRES - PRECONDITIONER FULL_SINGLE_INVERSE - MAX_ITER 20 - EPS 1.0E-10 - EPS_FILTER 1.0E-15 - &END LINRES - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT + &EXCITED_STATES T + STATE 2 + &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - &EXCITED_STATES T - STATE 2 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 50 EPS_SCF 1.0E-7 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &LINRES + EPS 1.0E-10 + EPS_FILTER 1.0E-15 + MAX_ITER 20 + PRECONDITIONER FULL_SINGLE_INVERSE + &END LINRES + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -74,19 +86,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END diff --git a/tests/QS/regtest-tddfpt-force/h2o_f04.inp b/tests/QS/regtest-tddfpt-force/h2o_f04.inp index 81c3ab6ee9..815df6676a 100644 --- a/tests/QS/regtest-tddfpt-force/h2o_f04.inp +++ b/tests/QS/regtest-tddfpt-force/h2o_f04.inp @@ -1,65 +1,77 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 50 EPS_SCF 1.0E-7 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + RKS_TRIPLETS F + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -68,19 +80,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END diff --git a/tests/QS/regtest-tddfpt-force/h2o_f05.inp b/tests/QS/regtest-tddfpt-force/h2o_f05.inp index 3a831cba4f..83262edacc 100644 --- a/tests/QS/regtest-tddfpt-force/h2o_f05.inp +++ b/tests/QS/regtest-tddfpt-force/h2o_f05.inp @@ -1,65 +1,77 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &END XC - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS T - &END TDDFPT - &END PROPERTIES &DFT + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &MGRID + CUTOFF 280 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 50 EPS_SCF 1.0E-7 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 280 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + RKS_TRIPLETS T + &XC + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -68,19 +80,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END diff --git a/tests/QS/regtest-tddfpt-force/h2o_f06.inp b/tests/QS/regtest-tddfpt-force/h2o_f06.inp index 61b541bb5e..f1628c0e75 100644 --- a/tests/QS/regtest-tddfpt-force/h2o_f06.inp +++ b/tests/QS/regtest-tddfpt-force/h2o_f06.inp @@ -1,67 +1,79 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &END XC - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT - LSD CHARGE 1 + LSD + &EXCITED_STATES T + STATE 4 + &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - &EXCITED_STATES T - STATE 4 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &XC + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -70,20 +82,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END - diff --git a/tests/QS/regtest-tddfpt-force/h2o_f07.inp b/tests/QS/regtest-tddfpt-force/h2o_f07.inp index 502e7444b4..d5b29083b0 100644 --- a/tests/QS/regtest-tddfpt-force/h2o_f07.inp +++ b/tests/QS/regtest-tddfpt-force/h2o_f07.inp @@ -1,66 +1,78 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT LSD + &EXCITED_STATES T + STATE 2 + &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - &EXCITED_STATES T - STATE 2 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -69,19 +81,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END diff --git a/tests/QS/regtest-tddfpt-force/h2o_f08.inp b/tests/QS/regtest-tddfpt-force/h2o_f08.inp index a8da0b77ea..1ae9f71580 100644 --- a/tests/QS/regtest-tddfpt-force/h2o_f08.inp +++ b/tests/QS/regtest-tddfpt-force/h2o_f08.inp @@ -1,66 +1,78 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - NSTATES 2 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT LSD + &EXCITED_STATES T + STATE 2 + &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - &EXCITED_STATES T - STATE 2 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 2 + RKS_TRIPLETS F + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -69,19 +81,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-tddfpt-force/h2o_f09.inp b/tests/QS/regtest-tddfpt-force/h2o_f09.inp index 1632df6d11..8e8c8b5a22 100644 --- a/tests/QS/regtest-tddfpt-force/h2o_f09.inp +++ b/tests/QS/regtest-tddfpt-force/h2o_f09.inp @@ -1,66 +1,78 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 1 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT LSD + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 1 + RKS_TRIPLETS F + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -69,19 +81,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 1 - &END -&END diff --git a/tests/QS/regtest-tddfpt-force/h2o_f10.inp b/tests/QS/regtest-tddfpt-force/h2o_f10.inp index 9cafc92985..7dc56296f4 100644 --- a/tests/QS/regtest-tddfpt-force/h2o_f10.inp +++ b/tests/QS/regtest-tddfpt-force/h2o_f10.inp @@ -1,61 +1,73 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL NONE - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT + &EXCITED_STATES T + STATE 2 + &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - &EXCITED_STATES T - STATE 2 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL NONE + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -64,20 +76,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END - diff --git a/tests/QS/regtest-tddfpt-force/h2o_f10b.inp b/tests/QS/regtest-tddfpt-force/h2o_f10b.inp index 2c37bd8989..a8a962c185 100644 --- a/tests/QS/regtest-tddfpt-force/h2o_f10b.inp +++ b/tests/QS/regtest-tddfpt-force/h2o_f10b.inp @@ -1,65 +1,77 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &END XC - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT + &EXCITED_STATES T + STATE 2 + &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - &EXCITED_STATES T - STATE 2 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &XC + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -68,20 +80,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END - diff --git a/tests/QS/regtest-tddfpt-force/h2o_statefollow.inp b/tests/QS/regtest-tddfpt-force/h2o_statefollow.inp index 713dec0a1d..8ff8d1effd 100644 --- a/tests/QS/regtest-tddfpt-force/h2o_statefollow.inp +++ b/tests/QS/regtest-tddfpt-force/h2o_statefollow.inp @@ -1,67 +1,76 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE MD +&END GLOBAL + +&MOTION +&END MOTION + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL NONE - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &LINRES - PRECONDITIONER FULL_SINGLE_INVERSE - MAX_ITER 20 - EPS 1.0E-10 - EPS_FILTER 1.0E-15 - &END LINRES - &END TDDFPT - &END PROPERTIES &DFT + &EXCITED_STATES T + STATE -5 + &END EXCITED_STATES + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - &EXCITED_STATES T - STATE -5 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 200 - REL_CUTOFF 40 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL NONE + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &LINRES + EPS 1.0E-10 + EPS_FILTER 1.0E-15 + MAX_ITER 20 + PRECONDITIONER FULL_SINGLE_INVERSE + &END LINRES + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -70,17 +79,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE MD -&END GLOBAL -&MOTION -&END - diff --git a/tests/QS/regtest-tddfpt-force/h2o_tddfpt_newtonx.inp b/tests/QS/regtest-tddfpt-force/h2o_tddfpt_newtonx.inp index 56193ecc69..d6a5dfc5a5 100644 --- a/tests/QS/regtest-tddfpt-force/h2o_tddfpt_newtonx.inp +++ b/tests/QS/regtest-tddfpt-force/h2o_tddfpt_newtonx.inp @@ -1,76 +1,73 @@ &GLOBAL - PROJECT test - RUN_TYPE ENERGY_FORCE PREFERRED_DIAG_LIBRARY SL PRINT_LEVEL medium + PROJECT test + RUN_TYPE ENERGY_FORCE &END GLOBAL + &FORCE_EVAL - &PRINT - &FORCES - &END FORCES - &END PRINT METHOD Quickstep -&PROPERTIES - &TDDFPT - KERNEL FULL - NSTATES 1 - MAX_ITER 100 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &PRINT - &NAMD_PRINT - PRINT_VIRTUALS T - &END NAMD_PRINT - &END PRINT - &END TDDFPT -&END PROPERTIES &DFT + BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH + POTENTIAL_FILE_NAME POTENTIAL_UZH + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &POISSON + PERIODIC NONE + POISSON_SOLVER WAVELET + &END POISSON &QS METHOD GPW &END QS - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF + EPS_SCF 1.0E-8 + MAX_SCF 10 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS + MINIMIZER DIIS + PRECONDITIONER FULL_ALL &END OT &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-8 + EPS_SCF 1.0E-8 + MAX_SCF 10 &END OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-8 &END SCF - POTENTIAL_FILE_NAME POTENTIAL_UZH - BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH - &POISSON - PERIODIC NONE - POISSON_SOLVER WAVELET - &END &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL &END XC &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 100 + NSTATES 1 + RKS_TRIPLETS F + &PRINT + &NAMD_PRINT + PRINT_VIRTUALS T + &END NAMD_PRINT + &END PRINT + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE &END CELL - &COORD - UNIT angstrom - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 - &END COORD - &TOPOLOGY - &CENTER_COORDINATES T - &END - &END TOPOLOGY - &KIND H + &COORD + UNIT angstrom + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 + &END COORD + &KIND H BASIS_SET ORB DZVP-MOLOPT-PBE0-GTH-q1 POTENTIAL GTH-PBE0-q1 &END KIND @@ -78,5 +75,9 @@ BASIS_SET ORB DZVP-MOLOPT-PBE0-GTH-q6 POTENTIAL GTH-PBE0-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES T + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-tddfpt-gapw/H2O_GAPW_1.inp b/tests/QS/regtest-tddfpt-gapw/H2O_GAPW_1.inp index 3ab7b17ebf..5779f15b6e 100644 --- a/tests/QS/regtest-tddfpt-gapw/H2O_GAPW_1.inp +++ b/tests/QS/regtest-tddfpt-gapw/H2O_GAPW_1.inp @@ -23,33 +23,25 @@ # 4 -> 6 0.70276 ############# &GLOBAL + PRINT_LEVEL LOW PROJECT H2O_GAPW RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - NSTATES 3 - MAX_ITER 10 - MAX_KV 10 - CONVERGENCE 1.0e-5 - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &END TDDFPT - &END PROPERTIES - &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER WAVELET + &END POISSON &QS - METHOD GAPW + METHOD GAPW &END QS &SCF MAX_SCF 40 @@ -59,25 +51,29 @@ &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER WAVELET - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE 1.0e-5 + MAX_ITER 10 + MAX_KV 10 + NSTATES 3 + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL - ABC 6.0 6.0 6.0 + ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET ORB 6-311Gxx POTENTIAL ALL @@ -86,5 +82,9 @@ BASIS_SET ORB 6-311Gxx POTENTIAL ALL &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-tddfpt-gapw/H2O_GAPW_1_triplet.inp b/tests/QS/regtest-tddfpt-gapw/H2O_GAPW_1_triplet.inp index 07ea79e7d0..3b14f9b9b7 100644 --- a/tests/QS/regtest-tddfpt-gapw/H2O_GAPW_1_triplet.inp +++ b/tests/QS/regtest-tddfpt-gapw/H2O_GAPW_1_triplet.inp @@ -9,34 +9,25 @@ # 5 -> 7 0.70664 # &GLOBAL + PRINT_LEVEL LOW PROJECT H2O_GAPW RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - NSTATES 3 - MAX_ITER 10 - MAX_KV 10 - CONVERGENCE 1.0e-5 - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - RKS_TRIPLETS T - &END TDDFPT - &END PROPERTIES - &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER WAVELET + &END POISSON &QS - METHOD GAPW + METHOD GAPW &END QS &SCF MAX_SCF 40 @@ -46,25 +37,30 @@ &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER WAVELET - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE 1.0e-5 + MAX_ITER 10 + MAX_KV 10 + NSTATES 3 + RKS_TRIPLETS T + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL - ABC 6.0 6.0 6.0 + ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 0.117226 H2O - H 0.000000 -0.757136 -0.468906 H2O - H 0.000000 0.757136 -0.468906 H2O + O 0.000000 0.000000 0.117226 H2O + H 0.000000 -0.757136 -0.468906 H2O + H 0.000000 0.757136 -0.468906 H2O &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET ORB 6-311Gxx POTENTIAL ALL @@ -73,5 +69,9 @@ BASIS_SET ORB 6-311Gxx POTENTIAL ALL &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-tddfpt-gapw/H2O_GAPW_2.inp b/tests/QS/regtest-tddfpt-gapw/H2O_GAPW_2.inp index c9daff5237..5c2dfc008e 100644 --- a/tests/QS/regtest-tddfpt-gapw/H2O_GAPW_2.inp +++ b/tests/QS/regtest-tddfpt-gapw/H2O_GAPW_2.inp @@ -21,29 +21,25 @@ # 4 -> 6 0.70276 ############# &GLOBAL + PRINT_LEVEL LOW PROJECT H2O_GAPW RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - NSTATES 3 - MAX_ITER 10 - MAX_KV 10 - CONVERGENCE 1.0e-5 - &END TDDFPT - &END PROPERTIES - &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER WAVELET + &END POISSON &QS - METHOD GAPW + METHOD GAPW &END QS &SCF MAX_SCF 40 @@ -53,25 +49,25 @@ &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER WAVELET - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE 1.0e-5 + MAX_ITER 10 + MAX_KV 10 + NSTATES 3 + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL - ABC 6.0 6.0 6.0 + ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET ORB 6-311Gxx POTENTIAL ALL @@ -80,5 +76,9 @@ BASIS_SET ORB 6-311Gxx POTENTIAL ALL &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-tddfpt-gapw/H2O_GAPW_3.inp b/tests/QS/regtest-tddfpt-gapw/H2O_GAPW_3.inp index 34e601b10c..c34c88e264 100644 --- a/tests/QS/regtest-tddfpt-gapw/H2O_GAPW_3.inp +++ b/tests/QS/regtest-tddfpt-gapw/H2O_GAPW_3.inp @@ -21,36 +21,31 @@ # 4 -> 6 0.70276 ############# &GLOBAL + PRINT_LEVEL LOW PROJECT H2O_GAPW RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - ##ADMM_KERNEL_CORRECTION_SYMMETRIC - NSTATES 3 - MAX_ITER 10 - MAX_KV 10 - CONVERGENCE 1.0e-5 - &END TDDFPT - &END PROPERTIES - &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC NONE + METHOD basis_projection + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 200 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER WAVELET + &END POISSON &QS - METHOD GAPW + METHOD GAPW &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD basis_projection - ADMM_PURIFICATION_METHOD NONE - EXCH_CORRECTION_FUNC NONE - &END &SCF MAX_SCF 40 SCF_GUESS ATOMIC @@ -59,25 +54,26 @@ &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER WAVELET - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE 1.0e-5 + MAX_ITER 10 + MAX_KV 10 + ##ADMM_KERNEL_CORRECTION_SYMMETRIC + NSTATES 3 + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL - ABC 5.0 5.0 5.0 + ABC 5.0 5.0 5.0 PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET ORB 6-311Gxx BASIS_SET AUX_FIT 3-21Gx @@ -88,5 +84,9 @@ BASIS_SET AUX_FIT 3-21Gx POTENTIAL ALL &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-tddfpt-gapw/H2O_GAPW_4.inp b/tests/QS/regtest-tddfpt-gapw/H2O_GAPW_4.inp index 45f50367d3..224f5d256c 100644 --- a/tests/QS/regtest-tddfpt-gapw/H2O_GAPW_4.inp +++ b/tests/QS/regtest-tddfpt-gapw/H2O_GAPW_4.inp @@ -10,33 +10,25 @@ # 3 10.46240 eV # &GLOBAL + PRINT_LEVEL LOW PROJECT H2O_GAPW RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - NSTATES 3 - MAX_ITER 10 - MAX_KV 10 - CONVERGENCE 1.0e-5 - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &END TDDFPT - &END PROPERTIES - &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 400 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS - METHOD GAPW + METHOD GAPW &END QS &SCF MAX_SCF 40 @@ -46,25 +38,29 @@ &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE 1.0e-5 + MAX_ITER 10 + MAX_KV 10 + NSTATES 3 + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL - ABC 6.0 6.0 6.0 + ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -73,5 +69,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-tddfpt-gapw/H2O_GAPW_XC_1.inp b/tests/QS/regtest-tddfpt-gapw/H2O_GAPW_XC_1.inp index 0bf540d5b6..304c982aa7 100644 --- a/tests/QS/regtest-tddfpt-gapw/H2O_GAPW_XC_1.inp +++ b/tests/QS/regtest-tddfpt-gapw/H2O_GAPW_XC_1.inp @@ -14,61 +14,57 @@ # 3 10.46211 eV # &GLOBAL + PRINT_LEVEL LOW PROJECT H2O_GAPW_XC RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - NSTATES 3 - MAX_ITER 10 - MAX_KV 10 - CONVERGENCE 1.0e-5 - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &END TDDFPT - &END PROPERTIES - &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 400 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS - METHOD GAPW_XC + METHOD GAPW_XC &END QS &SCF MAX_SCF 40 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE 1.0e-5 + MAX_ITER 10 + MAX_KV 10 + NSTATES 3 + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL - ABC 6.0 6.0 6.0 + ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -77,5 +73,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-tddfpt-gapw/H2O_GAPW_XC_2.inp b/tests/QS/regtest-tddfpt-gapw/H2O_GAPW_XC_2.inp index 04ff054a20..110b272172 100644 --- a/tests/QS/regtest-tddfpt-gapw/H2O_GAPW_XC_2.inp +++ b/tests/QS/regtest-tddfpt-gapw/H2O_GAPW_XC_2.inp @@ -5,61 +5,57 @@ # # &GLOBAL + PRINT_LEVEL LOW PROJECT H2O_GAPW_XC RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - NSTATES 3 - MAX_ITER 10 - MAX_KV 10 - CONVERGENCE 1.0e-5 - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &END TDDFPT - &END PROPERTIES - &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 400 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS - METHOD GAPW_XC + METHOD GAPW_XC &END QS &SCF MAX_SCF 40 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE 1.0e-5 + MAX_ITER 10 + MAX_KV 10 + NSTATES 3 + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL - ABC 6.0 6.0 6.0 + ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -68,5 +64,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-tddfpt-gapw/H2O_GAPW_XC_3.inp b/tests/QS/regtest-tddfpt-gapw/H2O_GAPW_XC_3.inp index bb384d363c..576c9fca06 100644 --- a/tests/QS/regtest-tddfpt-gapw/H2O_GAPW_XC_3.inp +++ b/tests/QS/regtest-tddfpt-gapw/H2O_GAPW_XC_3.inp @@ -4,66 +4,62 @@ # 3 13.81581 eV # &GLOBAL + PRINT_LEVEL LOW PROJECT H2O_GAPW_XC RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - NSTATES 3 - MAX_ITER 10 - MAX_KV 10 - CONVERGENCE 1.0e-5 - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &END TDDFPT - &END PROPERTIES - &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD none + EXCH_CORRECTION_FUNC NONE + METHOD basis_projection + &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 320 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS - METHOD GAPW_XC + METHOD GAPW_XC &END QS - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD basis_projection - ADMM_PURIFICATION_METHOD none - EXCH_CORRECTION_FUNC NONE - &END &SCF MAX_SCF 40 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC &END SCF &XC &XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE 1.0e-5 + MAX_ITER 10 + MAX_KV 10 + NSTATES 3 + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL - ABC 5.0 5.0 5.0 + ABC 5.0 5.0 5.0 PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET ORB DZVP-GTH-PADE BASIS_SET AUX_FIT SZV-GTH-PADE @@ -74,5 +70,9 @@ BASIS_SET AUX_FIT SZV-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-tddfpt-gapw/Ne_GAPW_triplet.inp b/tests/QS/regtest-tddfpt-gapw/Ne_GAPW_triplet.inp index 2494b6a811..60650c25fd 100644 --- a/tests/QS/regtest-tddfpt-gapw/Ne_GAPW_triplet.inp +++ b/tests/QS/regtest-tddfpt-gapw/Ne_GAPW_triplet.inp @@ -1,64 +1,65 @@ &GLOBAL - PROJECT Ne PRINT_LEVEL LOW + PROJECT Ne RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL - &PROPERTIES - &TDDFPT - &DIPOLE_MOMENTS - DIPOLE_FORM LENGTH - &END DIPOLE_MOMENTS - NSTATES 1 - MAX_ITER 10 - MAX_KV 60 - CONVERGENCE 1.0e-5 - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - 2ND_DERIV_ANALYTICAL T - &END XC - RKS_TRIPLETS T - &END TDDFPT - &END PROPERTIES METHOD Quickstep &DFT BASIS_SET_FILE_NAME EMSL_BASIS_SETS BASIS_SET_FILE_NAME basis POTENTIAL_FILE_NAME POTENTIAL - &QS - METHOD GAPW - EPS_DEFAULT 1.0E-17 - EPS_PGF_ORB 1.0E-20 - &END QS &MGRID CUTOFF 200 REL_CUTOFF 80 &END MGRID - &SCF - SCF_GUESS RESTART - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - STEPSIZE 0.1 - &END - &OUTER_SCF - MAX_SCF 20 - EPS_SCF 1.0E-7 - &END - MAX_SCF 20 - EPS_SCF 1.0E-7 - &END SCF &POISSON PERIODIC NONE PSOLVER WAVELET - &END + &END POISSON + &QS + EPS_DEFAULT 1.0E-17 + EPS_PGF_ORB 1.0E-20 + METHOD GAPW + &END QS + &SCF + EPS_SCF 1.0E-7 + MAX_SCF 20 + SCF_GUESS RESTART + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + STEPSIZE 0.1 + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 20 + &END OUTER_SCF + &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL 2ND_DERIV_ANALYTICAL T &END XC &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE 1.0e-5 + MAX_ITER 10 + MAX_KV 60 + NSTATES 1 + RKS_TRIPLETS T + &DIPOLE_MOMENTS + DIPOLE_FORM LENGTH + &END DIPOLE_MOMENTS + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + 2ND_DERIV_ANALYTICAL T + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 6.0 6.0 6.0 @@ -73,4 +74,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL - diff --git a/tests/QS/regtest-tddfpt-lri/h2o_lri01_only_es.inp b/tests/QS/regtest-tddfpt-lri/h2o_lri01_only_es.inp index 8091353d5f..0cbad2ae4e 100644 --- a/tests/QS/regtest-tddfpt-lri/h2o_lri01_only_es.inp +++ b/tests/QS/regtest-tddfpt-lri/h2o_lri01_only_es.inp @@ -1,77 +1,79 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT h2o + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - NSTATES 5 - MAX_ITER 100 - CONVERGENCE [eV] 1.0e-7 - KERNEL FULL - DO_LRIGPW T - &LRIGPW - SHG_LRI_INTEGRALS F - EXACT_1C_TERMS F - # RI_STATISTIC T - # LRI_OVERLAP_MATRIX PSEUDO_INVERSE_SVD - &END - RKS_TRIPLETS F - # &PRINT - # &BASIS_SET_FILE DEBUG - # FILENAME basissets_for_tddfpt - # &END BASIS_SET_FILE - # &END PRINT - &END TDDFPT - &END &DFT - BASIS_SET_FILE_NAME BASIS_LRIGPW_AUXMOLOPT - BASIS_SET_FILE_NAME BASIS_MOLOPT + BASIS_SET_FILE_NAME BASIS_LRIGPW_AUXMOLOPT + BASIS_SET_FILE_NAME BASIS_MOLOPT &QS - METHOD GPW EPS_DEFAULT 1.e-10 + METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 10 EPS_SCF 1.0E-7 + MAX_SCF 10 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - # &PRINT - # &NEIGHBOR_LISTS HIGH - # SOO_LIST T - # &END NEIGHBOR_LISTS - # &BASIS_SET_FILE DEBUG - # FILENAME basissets_for_gs_lri - # &END BASIS_SET_FILE - # &END + # &PRINT + # &NEIGHBOR_LISTS HIGH + # SOO_LIST T + # &END NEIGHBOR_LISTS + # &BASIS_SET_FILE DEBUG + # FILENAME basissets_for_gs_lri + # &END BASIS_SET_FILE + # &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + DO_LRIGPW T + KERNEL FULL + MAX_ITER 100 + NSTATES 5 + RKS_TRIPLETS F + &LRIGPW + EXACT_1C_TERMS F + SHG_LRI_INTEGRALS F + # RI_STATISTIC T + # LRI_OVERLAP_MATRIX PSEUDO_INVERSE_SVD + &END LRIGPW + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + # &PRINT + # &BASIS_SET_FILE DEBUG + # FILENAME basissets_for_tddfpt + # &END BASIS_SET_FILE + # &END PRINT + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-MOLOPT-GTH BASIS_SET P_LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM @@ -82,10 +84,9 @@ BASIS_SET P_LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL MEDIUM - PROJECT h2o - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/QS/regtest-tddfpt-lri/h2o_lri02_es_and_gs.inp b/tests/QS/regtest-tddfpt-lri/h2o_lri02_es_and_gs.inp index b4cf139e51..e76089560a 100644 --- a/tests/QS/regtest-tddfpt-lri/h2o_lri02_es_and_gs.inp +++ b/tests/QS/regtest-tddfpt-lri/h2o_lri02_es_and_gs.inp @@ -1,90 +1,92 @@ +&GLOBAL + PRINT_LEVEL HIGH + PROJECT h2o + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - NSTATES 5 - MAX_ITER 100 - CONVERGENCE [eV] 1.0e-4 - KERNEL FULL - DO_LRIGPW T - &LRIGPW - SHG_LRI_INTEGRALS F - EXACT_1C_TERMS F - # RI_STATISTIC T - # LRI_OVERLAP_MATRIX PSEUDO_INVERSE_SVD - &END - RKS_TRIPLETS F - # &PRINT - # &BASIS_SET_FILE DEBUG - # FILENAME basissets_for_tddfpt - # &END BASIS_SET_FILE - # &END PRINT - &END TDDFPT - &END &DFT - BASIS_SET_FILE_NAME BASIS_LRIGPW_AUXMOLOPT - BASIS_SET_FILE_NAME BASIS_MOLOPT - &QS - METHOD LRIGPW - # METHOD GPW - EPS_DEFAULT 1.e-10 - &LRIGPW - ! RI_STATISTIC T - SHG_LRI_INTEGRALS F - EXACT_1C_TERMS F - ! LRI_OVERLAP_MATRIX PSEUDO_INVERSE_SVD - &END - &END QS + BASIS_SET_FILE_NAME BASIS_LRIGPW_AUXMOLOPT + BASIS_SET_FILE_NAME BASIS_MOLOPT &EFIELD - &END + &END EFIELD + &PRINT + &BASIS_SET_FILE DEBUG + FILENAME basissets_for_gs_lri + &END BASIS_SET_FILE + # &MOMENTS ON + # PERIODIC .FALSE. + # REFERENCE COM + # &END + &NEIGHBOR_LISTS HIGH + SOO_LIST T + &END NEIGHBOR_LISTS + &END PRINT + &QS + # METHOD GPW + EPS_DEFAULT 1.e-10 + METHOD LRIGPW + &LRIGPW + EXACT_1C_TERMS F + ! RI_STATISTIC T + SHG_LRI_INTEGRALS F + ! LRI_OVERLAP_MATRIX PSEUDO_INVERSE_SVD + &END LRIGPW + &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 10 EPS_SCF 1.0E-7 + MAX_SCF 10 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - &PRINT - # &MOMENTS ON - # PERIODIC .FALSE. - # REFERENCE COM - # &END - &NEIGHBOR_LISTS HIGH - SOO_LIST T - &END NEIGHBOR_LISTS - &BASIS_SET_FILE DEBUG - FILENAME basissets_for_gs_lri - &END BASIS_SET_FILE - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-4 + DO_LRIGPW T + KERNEL FULL + MAX_ITER 100 + NSTATES 5 + RKS_TRIPLETS F + &LRIGPW + EXACT_1C_TERMS F + SHG_LRI_INTEGRALS F + # RI_STATISTIC T + # LRI_OVERLAP_MATRIX PSEUDO_INVERSE_SVD + &END LRIGPW + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + # &PRINT + # &BASIS_SET_FILE DEBUG + # FILENAME basissets_for_tddfpt + # &END BASIS_SET_FILE + # &END PRINT + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 6.0 6.0 6.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZVP-MOLOPT-GTH BASIS_SET LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM @@ -97,13 +99,12 @@ BASIS_SET P_LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL HIGH - PROJECT h2o - RUN_TYPE ENERGY -&END GLOBAL #&DEBUG # DEBUG_FORCES .FALSE. @@ -112,4 +113,4 @@ # DEBUG_POLARIZABILITY .TRUE. # DE 0.002 # EPS_NO_ERROR_CHECK 5.e-5 -#&END +#&END \ No newline at end of file diff --git a/tests/QS/regtest-tddfpt-prop/h2o_f01.inp b/tests/QS/regtest-tddfpt-prop/h2o_f01.inp index 98a798dfb1..a30f3a1a6e 100644 --- a/tests/QS/regtest-tddfpt-prop/h2o_f01.inp +++ b/tests/QS/regtest-tddfpt-prop/h2o_f01.inp @@ -1,67 +1,73 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL NONE - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &LINRES - PRECONDITIONER FULL_ALL - MAX_ITER 20 - &END LINRES - &PRINT - &FORCES - THRESHOLD 0.001 - LIST 1..5 - &END - &END - &END TDDFPT - &END PROPERTIES &DFT + &MGRID + CUTOFF 280 + REL_CUTOFF 60 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 50 EPS_SCF 1.0E-7 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 280 - REL_CUTOFF 60 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL NONE + MAX_ITER 50 + NSTATES 5 + &LINRES + MAX_ITER 20 + PRECONDITIONER FULL_ALL + &END LINRES + &PRINT + &FORCES + LIST 1..5 + THRESHOLD 0.001 + &END FORCES + &END PRINT + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -70,14 +76,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/QS/regtest-tddfpt-prop/h2o_f02.inp b/tests/QS/regtest-tddfpt-prop/h2o_f02.inp index 9033ef2c70..95d5928caa 100644 --- a/tests/QS/regtest-tddfpt-prop/h2o_f02.inp +++ b/tests/QS/regtest-tddfpt-prop/h2o_f02.inp @@ -1,71 +1,77 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT ftest + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL FULL - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - &LINRES - PRECONDITIONER FULL_SINGLE_INVERSE - MAX_ITER 20 - EPS 1.0E-10 - EPS_FILTER 1.0E-15 - &END LINRES - &PRINT - &FORCES - LIST 2..5 - &END - &END - &END TDDFPT - &END PROPERTIES &DFT + &EXCITED_STATES T + STATE 2 + &END EXCITED_STATES + &MGRID + CUTOFF 280 + REL_CUTOFF 60 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON &QS METHOD GPW &END QS - &EXCITED_STATES T - STATE 2 - &END EXCITED_STATES &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 50 EPS_SCF 1.0E-7 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &MGRID - CUTOFF 280 - REL_CUTOFF 60 - &END - &POISSON - PERIODIC NONE - POISSON_SOLVER MT - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL FULL + MAX_ITER 50 + NSTATES 5 + &LINRES + EPS 1.0E-10 + EPS_FILTER 1.0E-15 + MAX_ITER 20 + PRECONDITIONER FULL_SINGLE_INVERSE + &END LINRES + &PRINT + &FORCES + LIST 2..5 + &END FORCES + &END PRINT + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE - &END + &END CELL &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END &KIND H BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q1 @@ -74,14 +80,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PRINT_LEVEL LOW - PROJECT ftest - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/QS/regtest-tddfpt-soc/regtest-Ar-S.inp b/tests/QS/regtest-tddfpt-soc/regtest-Ar-S.inp index 464cb6d0de..ef7f4ecf94 100644 --- a/tests/QS/regtest-tddfpt-soc/regtest-Ar-S.inp +++ b/tests/QS/regtest-tddfpt-soc/regtest-Ar-S.inp @@ -1,58 +1,56 @@ &GLOBAL - RUN_TYPE ENERGY - PROJECT_NAME regtest-Ar-S + PROJECT_NAME regtest-Ar-S + RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL -&PROPERTIES - &TDDFPT - NSTATES 3 - &DIPOLE_MOMENTS - DIPOLE_FORM LENGTH - &END DIPOLE_MOMENTS - KERNEL FULL - &XC + &DFT + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + METHOD GAPW + &END QS + &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - RKS_TRIPLETS F - &PRINT - &SOC_PRINT - SPLITTING - &END - &END PRINT - &SOC - &END SOC - &END TDDFPT -&END PROPERTIES - -&DFT - BASIS_SET_FILE_NAME EMSL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - &QS - METHOD GAPW - &END QS - - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON - - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC -&END DFT -&SUBSYS - &CELL - ABC 4.0 4.0 4.0 - PERIODIC NONE - &END CELL - &COORD - Ar 2.0000 2.0000 2.0000 - &END COORD - &KIND Ar - BASIS_SET 6-31G* - POTENTIAL ALL - &END KIND -&END SUBSYS + &END DFT + &PROPERTIES + &TDDFPT + KERNEL FULL + NSTATES 3 + RKS_TRIPLETS F + &DIPOLE_MOMENTS + DIPOLE_FORM LENGTH + &END DIPOLE_MOMENTS + &PRINT + &SOC_PRINT + SPLITTING + &END SOC_PRINT + &END PRINT + &SOC + &END SOC + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES + &SUBSYS + &CELL + ABC 4.0 4.0 4.0 + PERIODIC NONE + &END CELL + &COORD + Ar 2.0000 2.0000 2.0000 + &END COORD + &KIND Ar + BASIS_SET 6-31G* + POTENTIAL ALL + &END KIND + &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-tddfpt-soc/regtest-Ar-T.inp b/tests/QS/regtest-tddfpt-soc/regtest-Ar-T.inp index 33f14f2d10..4046da1a29 100644 --- a/tests/QS/regtest-tddfpt-soc/regtest-Ar-T.inp +++ b/tests/QS/regtest-tddfpt-soc/regtest-Ar-T.inp @@ -1,57 +1,56 @@ &GLOBAL -RUN_TYPE ENERGY -PROJECT_NAME regtest-Ar-T + PROJECT_NAME regtest-Ar-T + RUN_TYPE ENERGY &END GLOBAL -&FORCE_EVAL -&PROPERTIES - &TDDFPT - NSTATES 3 - &DIPOLE_MOMENTS - DIPOLE_FORM LENGTH - &END DIPOLE_MOMENTS - KERNEL FULL +&FORCE_EVAL + &DFT + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + METHOD GAPW + &END QS &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - RKS_TRIPLETS T - &PRINT - &SOC_PRINT - SPLITTING - &END - &END - &SOC - &END SOC - &END TDDFPT -&END PROPERTIES - -&DFT - BASIS_SET_FILE_NAME EMSL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - &QS - METHOD GAPW - &END QS - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC -&END DFT -&SUBSYS - &CELL - ABC 4.0 4.0 4.0 - PERIODIC NONE - &END CELL - &COORD - Ar 2.0000 2.0000 2.0000 - &END COORD - &KIND Ar - BASIS_SET 6-31G* - POTENTIAL ALL - &END KIND -&END SUBSYS + &END DFT + &PROPERTIES + &TDDFPT + KERNEL FULL + NSTATES 3 + RKS_TRIPLETS T + &DIPOLE_MOMENTS + DIPOLE_FORM LENGTH + &END DIPOLE_MOMENTS + &PRINT + &SOC_PRINT + SPLITTING + &END SOC_PRINT + &END PRINT + &SOC + &END SOC + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES + &SUBSYS + &CELL + ABC 4.0 4.0 4.0 + PERIODIC NONE + &END CELL + &COORD + Ar 2.0000 2.0000 2.0000 + &END COORD + &KIND Ar + BASIS_SET 6-31G* + POTENTIAL ALL + &END KIND + &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-tddfpt-soc/regtest-Ne-PPs-GAPW.inp b/tests/QS/regtest-tddfpt-soc/regtest-Ne-PPs-GAPW.inp index 2dd72cd155..6c9f8d0077 100644 --- a/tests/QS/regtest-tddfpt-soc/regtest-Ne-PPs-GAPW.inp +++ b/tests/QS/regtest-tddfpt-soc/regtest-Ne-PPs-GAPW.inp @@ -1,79 +1,80 @@ &GLOBAL - RUN_TYPE ENERGY - PROJECT_NAME ne - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM + PROJECT_NAME ne + RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL -&PROPERTIES - &TDDFPT - NSTATES 2 - MAX_ITER 20 - MAX_KV 60 - CONVERGENCE 1.0E-6 - KERNEL FULL - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &SOC - EPS_FILTER 1.0E-15 - &END SOC - &PRINT - &SOC_PRINT - SPLITTING T - SOME T - UNIT_wn - &END SOC_PRINT - &END PRINT - &END TDDFPT -&END PROPERTIES -&DFT -BASIS_SET_FILE_NAME BASIS_MOLOPT -POTENTIAL_FILE_NAME GTH_SOC_POTENTIALS -&SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-7 - MAX_SCF 20 -&OUTER_SCF - EPS_SCF 1.0E-7 - MAX_SCF 200 -&END OUTER_SCF -&OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS -&END OT -&END SCF -&MGRID - CUTOFF 500 - REL_CUTOFF 40 -&END -&QS - METHOD GAPW -&END QS -&POISSON - PERIODIC NONE - PSOLVER MT -&END POISSON - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC -&END DFT -&SUBSYS - &CELL - ABC 5.0 5.0 5.0 - PERIODIC NONE - &END CELL - &TOPOLOGY - &CENTER_COORDINATES - &END - &END TOPOLOGY - &COORD - Ne 0.0 0.0 0.0 - &END COORD - &KIND Ne - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE - &END KIND -&END SUBSYS + &DFT + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_SOC_POTENTIALS + &MGRID + CUTOFF 500 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + METHOD GAPW + &END QS + &SCF + EPS_SCF 1.0E-7 + MAX_SCF 20 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 200 + &END OUTER_SCF + &END SCF + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE 1.0E-6 + KERNEL FULL + MAX_ITER 20 + MAX_KV 60 + NSTATES 2 + &PRINT + &SOC_PRINT + SOME T + SPLITTING T + UNIT_WN + &END SOC_PRINT + &END PRINT + &SOC + EPS_FILTER 1.0E-15 + &END SOC + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES + &SUBSYS + &CELL + ABC 5.0 5.0 5.0 + PERIODIC NONE + &END CELL + &COORD + Ne 0.0 0.0 0.0 + &END COORD + &KIND Ne + BASIS_SET DZVP-MOLOPT-SR-GTH + POTENTIAL GTH-PBE + &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-tddfpt-soc/regtest-Ne-PPs-GPW.inp b/tests/QS/regtest-tddfpt-soc/regtest-Ne-PPs-GPW.inp index c91c11ddc0..29ba7c5672 100644 --- a/tests/QS/regtest-tddfpt-soc/regtest-Ne-PPs-GPW.inp +++ b/tests/QS/regtest-tddfpt-soc/regtest-Ne-PPs-GPW.inp @@ -1,79 +1,80 @@ &GLOBAL - RUN_TYPE ENERGY - PROJECT_NAME ne - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM + PROJECT_NAME ne + RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL -&PROPERTIES -&TDDFPT - NSTATES 2 - MAX_ITER 20 - MAX_KV 60 - CONVERGENCE 1.0E-6 - KERNEL FULL - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &SOC - EPS_FILTER 1.0E-15 - &END SOC - &PRINT - &SOC_PRINT - SPLITTING T - SOME T - UNIT_wn - &END SOC_PRINT - &END PRINT -&END TDDFPT -&END PROPERTIES -&DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_SOC_POTENTIALS - &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-7 - MAX_SCF 20 - &OUTER_SCF - EPS_SCF 1.0E-7 - MAX_SCF 200 - &END OUTER_SCF - &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - &END OT - &END SCF - &MGRID - CUTOFF 500 - REL_CUTOFF 40 - &END -&QS - METHOD GPW -&END QS -&POISSON - PERIODIC NONE - PSOLVER MT -&END POISSON -&XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL -&END XC -&END DFT -&SUBSYS - &CELL - ABC 5.0 5.0 5.0 - PERIODIC NONE - &END CELL -&TOPOLOGY - &CENTER_COORDINATES - &END -&END TOPOLOGY -&COORD - Ne 0.0 0.0 0.0 -&END COORD -&KIND Ne - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE -&END KIND -&END SUBSYS + &DFT + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_SOC_POTENTIALS + &MGRID + CUTOFF 500 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + METHOD GPW + &END QS + &SCF + EPS_SCF 1.0E-7 + MAX_SCF 20 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 200 + &END OUTER_SCF + &END SCF + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE 1.0E-6 + KERNEL FULL + MAX_ITER 20 + MAX_KV 60 + NSTATES 2 + &PRINT + &SOC_PRINT + SOME T + SPLITTING T + UNIT_WN + &END SOC_PRINT + &END PRINT + &SOC + EPS_FILTER 1.0E-15 + &END SOC + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES + &SUBSYS + &CELL + ABC 5.0 5.0 5.0 + PERIODIC NONE + &END CELL + &COORD + Ne 0.0 0.0 0.0 + &END COORD + &KIND Ne + BASIS_SET DZVP-MOLOPT-SR-GTH + POTENTIAL GTH-PBE + &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-tddfpt-soc/regtest-Ne-S.inp b/tests/QS/regtest-tddfpt-soc/regtest-Ne-S.inp index 33e53f3edd..3d433f3391 100644 --- a/tests/QS/regtest-tddfpt-soc/regtest-Ne-S.inp +++ b/tests/QS/regtest-tddfpt-soc/regtest-Ne-S.inp @@ -1,58 +1,56 @@ &GLOBAL - RUN_TYPE ENERGY - PROJECT_NAME regtest-Ar-S + PROJECT_NAME regtest-Ar-S + RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL -&PROPERTIES - &TDDFPT - NSTATES 3 - &DIPOLE_MOMENTS - DIPOLE_FORM LENGTH - &END DIPOLE_MOMENTS - KERNEL FULL - &XC + &DFT + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &POISSON + PERIODIC NONE + PSOLVER MT + &END POISSON + &QS + METHOD GAPW + &END QS + &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - RKS_TRIPLETS F - &PRINT - &SOC_PRINT - SPLITTING - &END - &END - &SOC - &END SOC - &END TDDFPT -&END PROPERTIES - -&DFT - BASIS_SET_FILE_NAME EMSL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - &QS - METHOD GAPW - &END QS - - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON - - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC -&END DFT -&SUBSYS - &CELL - ABC 4.0 4.0 4.0 - PERIODIC NONE - &END CELL - &COORD - Ne 2.0000 2.0000 2.0000 - &END COORD - &KIND Ne - BASIS_SET 6-31G* - POTENTIAL ALL - &END KIND -&END SUBSYS + &END DFT + &PROPERTIES + &TDDFPT + KERNEL FULL + NSTATES 3 + RKS_TRIPLETS F + &DIPOLE_MOMENTS + DIPOLE_FORM LENGTH + &END DIPOLE_MOMENTS + &PRINT + &SOC_PRINT + SPLITTING + &END SOC_PRINT + &END PRINT + &SOC + &END SOC + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES + &SUBSYS + &CELL + ABC 4.0 4.0 4.0 + PERIODIC NONE + &END CELL + &COORD + Ne 2.0000 2.0000 2.0000 + &END COORD + &KIND Ne + BASIS_SET 6-31G* + POTENTIAL ALL + &END KIND + &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-tddfpt-stda/CH2O_stda-dip.inp b/tests/QS/regtest-tddfpt-stda/CH2O_stda-dip.inp index d9f97c64a1..234fb56c99 100644 --- a/tests/QS/regtest-tddfpt-stda/CH2O_stda-dip.inp +++ b/tests/QS/regtest-tddfpt-stda/CH2O_stda-dip.inp @@ -1,27 +1,12 @@ &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL LOW PROJECT CH2O_stda-xtb-s-1 RUN_TYPE ENERGY - PRINT_LEVEL LOW - PREFERRED_DIAG_LIBRARY SL &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.5 - &END sTDA - OE_CORR SHIFT - EV_SHIFT [eV] 0.5 - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-5 - &DIPOLE_MOMENTS - DIPOLE_FORM VELOCITY - &END DIPOLE_MOMENTS - &END TDDFPT - &END PROPERTIES &DFT &QS METHOD xTB @@ -31,20 +16,36 @@ SCF_GUESS atomic &END SCF &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-5 + EV_SHIFT [eV] 0.5 + KERNEL sTDA + MAX_ITER 50 + NSTATES 1 + OE_CORR SHIFT + &DIPOLE_MOMENTS + DIPOLE_FORM VELOCITY + &END DIPOLE_MOMENTS + &STDA + FRACTION 0.5 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL - &TOPOLOGY - &CENTER_COORDINATES - &END - &END TOPOLOGY &COORD - O 0.094933 -0.000368 0.895642 - C -0.031077 -0.000121 -0.307326 - H -0.090437 0.947608 -0.895642 - H -0.094933 -0.947608 -0.895562 + O 0.094933 -0.000368 0.895642 + C -0.031077 -0.000121 -0.307326 + H -0.090437 0.947608 -0.895642 + H -0.094933 -0.947608 -0.895562 &END COORD + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-tddfpt-stda/CH2O_stda-xtb-s.inp b/tests/QS/regtest-tddfpt-stda/CH2O_stda-xtb-s.inp index 8f83a9e8bd..7035d50a11 100644 --- a/tests/QS/regtest-tddfpt-stda/CH2O_stda-xtb-s.inp +++ b/tests/QS/regtest-tddfpt-stda/CH2O_stda-xtb-s.inp @@ -1,24 +1,12 @@ &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL LOW PROJECT CH2O_stda-xtb-s-1 RUN_TYPE ENERGY - PRINT_LEVEL LOW - PREFERRED_DIAG_LIBRARY SL &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.5 - &END sTDA - OE_CORR SHIFT - EV_SHIFT [eV] 0.5 - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-5 - &END TDDFPT - &END PROPERTIES &DFT &QS METHOD xTB @@ -28,20 +16,33 @@ SCF_GUESS atomic &END SCF &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-5 + EV_SHIFT [eV] 0.5 + KERNEL sTDA + MAX_ITER 50 + NSTATES 1 + OE_CORR SHIFT + &STDA + FRACTION 0.5 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL - &TOPOLOGY - &CENTER_COORDINATES - &END - &END TOPOLOGY &COORD - O 0.094933 -0.000368 0.895642 - C -0.031077 -0.000121 -0.307326 - H -0.090437 0.947608 -0.895642 - H -0.094933 -0.947608 -0.895562 + O 0.094933 -0.000368 0.895642 + C -0.031077 -0.000121 -0.307326 + H -0.090437 0.947608 -0.895642 + H -0.094933 -0.947608 -0.895562 &END COORD + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-tddfpt-stda/CH2O_tddfpt_stda-pbe-s.inp b/tests/QS/regtest-tddfpt-stda/CH2O_tddfpt_stda-pbe-s.inp index 7a8fc7772c..1cc8b8bef8 100644 --- a/tests/QS/regtest-tddfpt-stda/CH2O_tddfpt_stda-pbe-s.inp +++ b/tests/QS/regtest-tddfpt-stda/CH2O_tddfpt_stda-pbe-s.inp @@ -1,35 +1,24 @@ &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL LOW PROJECT CH2O_tddfpt_stda-s-1 RUN_TYPE ENERGY - PRINT_LEVEL LOW - PREFERRED_DIAG_LIBRARY SL &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.0 - DO_EXCHANGE F - &END sTDA - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-5 - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER WAVELET + &END POISSON &QS &END QS - &POISSON - POISSON_SOLVER WAVELET - PERIODIC NONE - &END POISSON &SCF MAX_SCF 20 SCF_GUESS atomic @@ -39,20 +28,28 @@ &END XC_FUNCTIONAL &END XC &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-5 + KERNEL sTDA + MAX_ITER 50 + NSTATES 1 + &STDA + DO_EXCHANGE F + FRACTION 0.0 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL - &TOPOLOGY - &CENTER_COORDINATES - &END - &END TOPOLOGY &COORD - O 0.094933 -0.000368 0.895642 - C -0.031077 -0.000121 -0.307326 - H -0.090437 0.947608 -0.895642 - H -0.094933 -0.947608 -0.895562 + O 0.094933 -0.000368 0.895642 + C -0.031077 -0.000121 -0.307326 + H -0.090437 0.947608 -0.895642 + H -0.094933 -0.947608 -0.895562 &END COORD &KIND O BASIS_SET aug-TZV2P-GTH @@ -66,5 +63,9 @@ BASIS_SET aug-TZV2P-GTH POTENTIAL GTH-PBE-q1 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-tddfpt-stda/CH2O_tddfpt_stda-pbe-s_doexchange.inp b/tests/QS/regtest-tddfpt-stda/CH2O_tddfpt_stda-pbe-s_doexchange.inp index b11256bf34..4c3580cc4b 100644 --- a/tests/QS/regtest-tddfpt-stda/CH2O_tddfpt_stda-pbe-s_doexchange.inp +++ b/tests/QS/regtest-tddfpt-stda/CH2O_tddfpt_stda-pbe-s_doexchange.inp @@ -1,35 +1,24 @@ &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL LOW PROJECT CH2O_tddfpt_stda-s-1 RUN_TYPE ENERGY - PRINT_LEVEL LOW - PREFERRED_DIAG_LIBRARY SL &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - DO_EXCHANGE T - FRACTION 0.0 - &END sTDA - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-5 - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER WAVELET + &END POISSON &QS &END QS - &POISSON - POISSON_SOLVER WAVELET - PERIODIC NONE - &END POISSON &SCF MAX_SCF 20 SCF_GUESS atomic @@ -39,20 +28,28 @@ &END XC_FUNCTIONAL &END XC &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-5 + KERNEL sTDA + MAX_ITER 50 + NSTATES 1 + &STDA + DO_EXCHANGE T + FRACTION 0.0 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL - &TOPOLOGY - &CENTER_COORDINATES - &END - &END TOPOLOGY &COORD - O 0.094933 -0.000368 0.895642 - C -0.031077 -0.000121 -0.307326 - H -0.090437 0.947608 -0.895642 - H -0.094933 -0.947608 -0.895562 + O 0.094933 -0.000368 0.895642 + C -0.031077 -0.000121 -0.307326 + H -0.090437 0.947608 -0.895642 + H -0.094933 -0.947608 -0.895562 &END COORD &KIND O BASIS_SET aug-TZV2P-GTH @@ -66,5 +63,9 @@ BASIS_SET aug-TZV2P-GTH POTENTIAL GTH-PBE-q1 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-tddfpt-stda/CH2O_tddfpt_stda-s-1.inp b/tests/QS/regtest-tddfpt-stda/CH2O_tddfpt_stda-s-1.inp index 35429dae4e..805a122ace 100644 --- a/tests/QS/regtest-tddfpt-stda/CH2O_tddfpt_stda-s-1.inp +++ b/tests/QS/regtest-tddfpt-stda/CH2O_tddfpt_stda-s-1.inp @@ -1,22 +1,11 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT CH2O_tddfpt_stda-s-1 RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.0 - DO_EXCHANGE F - &END sTDA - NSTATES 3 - MAX_ITER 500 - CONVERGENCE [eV] 1.0e-10 - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL @@ -26,8 +15,8 @@ &QS &END QS &SCF + EPS_SCF 1e-7 MAX_SCF 20 - EPS_SCF 1e-7 SCF_GUESS atomic &END SCF &XC @@ -35,15 +24,27 @@ &END XC_FUNCTIONAL &END XC &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-10 + KERNEL sTDA + MAX_ITER 500 + NSTATES 3 + &STDA + DO_EXCHANGE F + FRACTION 0.0 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 9.0 9.0 9.0 &END CELL &COORD - O 0.094933 -0.000368 0.895642 - C -0.031077 -0.000121 -0.307326 - H -0.090437 0.947608 -0.895642 - H -0.094933 -0.947608 -0.895562 + O 0.094933 -0.000368 0.895642 + C -0.031077 -0.000121 -0.307326 + H -0.090437 0.947608 -0.895642 + H -0.094933 -0.947608 -0.895562 &END COORD &KIND O BASIS_SET aug-TZV2P-GTH diff --git a/tests/QS/regtest-tddfpt-stda/CH2O_tddfpt_stda-xtb-s.inp b/tests/QS/regtest-tddfpt-stda/CH2O_tddfpt_stda-xtb-s.inp index 0e4f8e7f96..43f75d071c 100644 --- a/tests/QS/regtest-tddfpt-stda/CH2O_tddfpt_stda-xtb-s.inp +++ b/tests/QS/regtest-tddfpt-stda/CH2O_tddfpt_stda-xtb-s.inp @@ -1,23 +1,12 @@ &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL LOW PROJECT CH2O_tddfpt_stda-xtb-s-1 RUN_TYPE ENERGY - PRINT_LEVEL LOW - PREFERRED_DIAG_LIBRARY SL &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.0 - DO_EXCHANGE F - &END sTDA - NSTATES 1 - MAX_ITER 500 - CONVERGENCE [eV] 1.0e-10 - &END TDDFPT - &END PROPERTIES &DFT &QS METHOD xTB @@ -27,20 +16,32 @@ SCF_GUESS atomic &END SCF &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-10 + KERNEL sTDA + MAX_ITER 500 + NSTATES 1 + &STDA + DO_EXCHANGE F + FRACTION 0.0 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL - &TOPOLOGY - &CENTER_COORDINATES - &END - &END TOPOLOGY &COORD - O 0.094933 -0.000368 0.895642 - C -0.031077 -0.000121 -0.307326 - H -0.090437 0.947608 -0.895642 - H -0.094933 -0.947608 -0.895562 + O 0.094933 -0.000368 0.895642 + C -0.031077 -0.000121 -0.307326 + H -0.090437 0.947608 -0.895642 + H -0.094933 -0.947608 -0.895562 &END COORD + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-tddfpt-stda/CH2Oplus_tddfpt_stda-lsd.inp b/tests/QS/regtest-tddfpt-stda/CH2Oplus_tddfpt_stda-lsd.inp index 300215db24..445585b5bb 100644 --- a/tests/QS/regtest-tddfpt-stda/CH2Oplus_tddfpt_stda-lsd.inp +++ b/tests/QS/regtest-tddfpt-stda/CH2Oplus_tddfpt_stda-lsd.inp @@ -1,26 +1,16 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT CH2Oplus_tddfpt_stda-lsd RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.2 - &END sTDA - NSTATES 3 - MAX_ITER 500 - CONVERGENCE [eV] 1.0e-10 - &END TDDFPT - &END PROPERTIES &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + CHARGE 1 LSD MULTIPLICITY 2 - CHARGE 1 - BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 @@ -28,8 +18,8 @@ &QS &END QS &SCF + EPS_SCF 1e-7 MAX_SCF 20 - EPS_SCF 1e-7 SCF_GUESS atomic &END SCF &XC @@ -37,15 +27,26 @@ &END XC_FUNCTIONAL &END XC &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-10 + KERNEL sTDA + MAX_ITER 500 + NSTATES 3 + &STDA + FRACTION 0.2 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 9.0 9.0 9.0 &END CELL &COORD - O 0.094933 -0.000368 0.895642 - C -0.031077 -0.000121 -0.307326 - H -0.090437 0.947608 -0.895642 - H -0.094933 -0.947608 -0.895562 + O 0.094933 -0.000368 0.895642 + C -0.031077 -0.000121 -0.307326 + H -0.090437 0.947608 -0.895642 + H -0.094933 -0.947608 -0.895562 &END COORD &KIND O BASIS_SET aug-TZV2P-GTH diff --git a/tests/QS/regtest-tddfpt-stda/H2O_tddfpt_stda-pbe-s.inp b/tests/QS/regtest-tddfpt-stda/H2O_tddfpt_stda-pbe-s.inp index 19bc52a3ef..1296c465d6 100644 --- a/tests/QS/regtest-tddfpt-stda/H2O_tddfpt_stda-pbe-s.inp +++ b/tests/QS/regtest-tddfpt-stda/H2O_tddfpt_stda-pbe-s.inp @@ -1,34 +1,23 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT H2O_tddfpt_stda-pbe-s RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.0 - DO_EXCHANGE F - &END sTDA - NSTATES 3 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-5 - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER WAVELET + &END POISSON &QS &END QS - &POISSON - POISSON_SOLVER WAVELET - PERIODIC NONE - &END POISSON &SCF MAX_SCF 15 SCF_GUESS atomic @@ -38,19 +27,27 @@ &END XC_FUNCTIONAL &END XC &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-5 + KERNEL sTDA + MAX_ITER 50 + NSTATES 3 + &STDA + DO_EXCHANGE F + FRACTION 0.0 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL - &TOPOLOGY - &CENTER_COORDINATES - &END - &END TOPOLOGY &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -60,5 +57,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-tddfpt-stda/H2O_tddfpt_stda-pbe-t.inp b/tests/QS/regtest-tddfpt-stda/H2O_tddfpt_stda-pbe-t.inp index 694b50f8d4..6a056bc3bd 100644 --- a/tests/QS/regtest-tddfpt-stda/H2O_tddfpt_stda-pbe-t.inp +++ b/tests/QS/regtest-tddfpt-stda/H2O_tddfpt_stda-pbe-t.inp @@ -1,35 +1,23 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT H2O_tddfpt_stda-pbe-t RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.0 - DO_EXCHANGE F - &END sTDA - NSTATES 3 - RKS_TRIPLETS T - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-5 - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER WAVELET + &END POISSON &QS &END QS - &POISSON - POISSON_SOLVER WAVELET - PERIODIC NONE - &END POISSON &SCF MAX_SCF 15 SCF_GUESS atomic @@ -39,19 +27,28 @@ &END XC_FUNCTIONAL &END XC &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-5 + KERNEL sTDA + MAX_ITER 50 + NSTATES 3 + RKS_TRIPLETS T + &STDA + DO_EXCHANGE F + FRACTION 0.0 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL - &TOPOLOGY - &CENTER_COORDINATES - &END - &END TOPOLOGY &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -61,5 +58,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-tddfpt-stda/H2O_tddfpt_stda-pbe0-s.inp b/tests/QS/regtest-tddfpt-stda/H2O_tddfpt_stda-pbe0-s.inp index a89fb89e9f..d2ec7b3c22 100644 --- a/tests/QS/regtest-tddfpt-stda/H2O_tddfpt_stda-pbe0-s.inp +++ b/tests/QS/regtest-tddfpt-stda/H2O_tddfpt_stda-pbe0-s.inp @@ -1,62 +1,59 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT H2O_tddfpt_stda-pbe0-s RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.25 - &END sTDA - NSTATES 3 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-5 - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER WAVELET + &END POISSON &QS &END QS - &POISSON - POISSON_SOLVER WAVELET - PERIODIC NONE - &END POISSON &SCF MAX_SCF 15 SCF_GUESS atomic &END SCF &XC - &XC_FUNCTIONAL PBE - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END PBE - &END XC_FUNCTIONAL &HF - FRACTION 0.25 + FRACTION 0.25 &END HF + &XC_FUNCTIONAL PBE + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-5 + KERNEL sTDA + MAX_ITER 50 + NSTATES 3 + &STDA + FRACTION 0.25 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL - &TOPOLOGY - &CENTER_COORDINATES - &END - &END TOPOLOGY &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -66,5 +63,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-tddfpt-stda/H2O_tddfpt_stda-pbe0-t.inp b/tests/QS/regtest-tddfpt-stda/H2O_tddfpt_stda-pbe0-t.inp index db51cf4d96..47f5f4e059 100644 --- a/tests/QS/regtest-tddfpt-stda/H2O_tddfpt_stda-pbe0-t.inp +++ b/tests/QS/regtest-tddfpt-stda/H2O_tddfpt_stda-pbe0-t.inp @@ -1,63 +1,60 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT H2O_tddfpt_stda-pbe0-s RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.25 - &END sTDA - NSTATES 3 - RKS_TRIPLETS T - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-5 - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER WAVELET + &END POISSON &QS &END QS - &POISSON - POISSON_SOLVER WAVELET - PERIODIC NONE - &END POISSON &SCF MAX_SCF 15 SCF_GUESS atomic &END SCF &XC - &XC_FUNCTIONAL PBE - &PBE - SCALE_X 0.75 - SCALE_C 1.0 - &END PBE - &END XC_FUNCTIONAL &HF - FRACTION 0.25 + FRACTION 0.25 &END HF + &XC_FUNCTIONAL PBE + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL &END XC &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-5 + KERNEL sTDA + MAX_ITER 50 + NSTATES 3 + RKS_TRIPLETS T + &STDA + FRACTION 0.25 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL - &TOPOLOGY - &CENTER_COORDINATES - &END - &END TOPOLOGY &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -67,5 +64,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-tddfpt-stda/H2O_tddfpt_stda-s-1.inp b/tests/QS/regtest-tddfpt-stda/H2O_tddfpt_stda-s-1.inp index 99e113f219..644ec7fd1c 100644 --- a/tests/QS/regtest-tddfpt-stda/H2O_tddfpt_stda-s-1.inp +++ b/tests/QS/regtest-tddfpt-stda/H2O_tddfpt_stda-s-1.inp @@ -1,21 +1,11 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT H2O_tddfpt_stda-s-1 RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.6 - &END sTDA - NSTATES 3 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-5 - &END TDDFPT - &END PROPERTIES &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL @@ -33,14 +23,25 @@ &END XC_FUNCTIONAL &END XC &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-5 + KERNEL sTDA + MAX_ITER 50 + NSTATES 3 + &STDA + FRACTION 0.6 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-GTH-PADE diff --git a/tests/QS/regtest-tddfpt-stda/H2Oplus_tddfpt_stda-pbe-lsd.inp b/tests/QS/regtest-tddfpt-stda/H2Oplus_tddfpt_stda-pbe-lsd.inp index 8174d8b827..0c228c5bf5 100644 --- a/tests/QS/regtest-tddfpt-stda/H2Oplus_tddfpt_stda-pbe-lsd.inp +++ b/tests/QS/regtest-tddfpt-stda/H2Oplus_tddfpt_stda-pbe-lsd.inp @@ -1,36 +1,26 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT H2Oplus_tddfpt_stda-pbe-lsd RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.2 - &END sTDA - NSTATES 3 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-5 - &END TDDFPT - &END PROPERTIES &DFT + BASIS_SET_FILE_NAME BASIS_SET + CHARGE 1 LSD MULTIPLICITY 2 - CHARGE 1 - BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER WAVELET + &END POISSON &QS &END QS - &POISSON - POISSON_SOLVER WAVELET - PERIODIC NONE - &END POISSON &SCF MAX_SCF 15 SCF_GUESS atomic @@ -40,19 +30,26 @@ &END XC_FUNCTIONAL &END XC &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-5 + KERNEL sTDA + MAX_ITER 50 + NSTATES 3 + &STDA + FRACTION 0.2 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL - &TOPOLOGY - &CENTER_COORDINATES - &END - &END TOPOLOGY &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -62,5 +59,9 @@ BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-tddfpt-stda/NO_tddfpt_stda-s-1.inp b/tests/QS/regtest-tddfpt-stda/NO_tddfpt_stda-s-1.inp index 31a29f2ebe..df26bc8fba 100644 --- a/tests/QS/regtest-tddfpt-stda/NO_tddfpt_stda-s-1.inp +++ b/tests/QS/regtest-tddfpt-stda/NO_tddfpt_stda-s-1.inp @@ -1,26 +1,15 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT NO_tddfpt-s-1 RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.0 - DO_EXCHANGE F - &END sTDA - NSTATES 3 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-5 - &END TDDFPT - &END PROPERTIES &DFT + BASIS_SET_FILE_NAME BASIS_SET LSD T MULTIPLICITY 2 - BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 260 @@ -36,13 +25,25 @@ &END XC_FUNCTIONAL &END XC &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-5 + KERNEL sTDA + MAX_ITER 50 + NSTATES 3 + &STDA + DO_EXCHANGE F + FRACTION 0.0 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.100000 0.000000 0.542338 - N 0.000000 0.300000 -0.619815 + O 0.100000 0.000000 0.542338 + N 0.000000 0.300000 -0.619815 &END COORD &KIND N BASIS_SET DZVP-GTH-PADE diff --git a/tests/QS/regtest-tddfpt-stda/water_xTB.inp b/tests/QS/regtest-tddfpt-stda/water_xTB.inp index e8b265a7ce..b2691217e0 100644 --- a/tests/QS/regtest-tddfpt-stda/water_xTB.inp +++ b/tests/QS/regtest-tddfpt-stda/water_xTB.inp @@ -1,147 +1,148 @@ &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL LOW PROJECT water_xTB RUN_TYPE ENERGY - PRINT_LEVEL LOW - PREFERRED_DIAG_LIBRARY SL &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.5 - DO_EWALD T - &END sTDA - OE_CORR SHIFT - EV_SHIFT [eV] 0.5 - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-5 - &END TDDFPT - &END PROPERTIES &DFT &QS - METHOD xTB - &xTB - DO_EWALD T - &END + METHOD xTB + &XTB + DO_EWALD T + &END XTB &END QS &SCF - SCF_GUESS atomic - MAX_SCF 10 EPS_SCF 1.E-5 - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.E-5 - &END + MAX_SCF 10 + SCF_GUESS atomic &OT ON MINIMIZER DIIS PRECONDITIONER FULL_SINGLE_INVERSE &END OT + &OUTER_SCF + EPS_SCF 1.E-5 + MAX_SCF 10 + &END OUTER_SCF &END SCF &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-5 + EV_SHIFT [eV] 0.5 + KERNEL sTDA + MAX_ITER 50 + NSTATES 1 + OE_CORR SHIFT + &STDA + DO_EWALD T + FRACTION 0.5 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 9.8528 9.8528 9.8528 &END CELL &COORD - O 2.280398 9.146539 5.088696 - O 1.251703 2.406261 7.769908 - O 1.596302 6.920128 0.656695 - O 2.957518 3.771868 1.877387 - O 0.228972 5.884026 6.532308 - O 9.023431 6.119654 0.092451 - O 7.256289 8.493641 5.772041 - O 5.090422 9.467016 0.743177 - O 6.330888 7.363471 3.747750 - O 7.763819 8.349367 9.279457 - O 8.280798 3.837153 5.799282 - O 8.878250 2.025797 1.664102 - O 9.160372 0.285100 6.871004 - O 4.962043 4.134437 0.173376 - O 2.802896 8.690383 2.435952 - O 9.123223 3.549232 8.876721 - O 1.453702 1.402538 2.358278 - O 6.536550 1.146790 7.609732 - O 2.766709 0.881503 9.544263 - O 0.856426 2.075964 5.010625 - O 6.386036 1.918950 0.242690 - O 2.733023 4.452756 5.850203 - O 4.600039 9.254314 6.575944 - O 3.665373 6.210561 3.158420 - O 3.371648 6.925594 7.476036 - O 5.287920 3.270653 6.155080 - O 5.225237 6.959594 9.582991 - O 0.846293 5.595877 3.820630 - O 9.785620 8.164617 3.657879 - O 8.509982 4.430362 2.679946 - O 1.337625 8.580920 8.272484 - O 8.054437 9.221335 1.991376 - H 1.762019 9.820429 5.528454 - H 3.095987 9.107088 5.588186 - H 0.554129 2.982634 8.082024 - H 1.771257 2.954779 7.182181 - H 2.112148 6.126321 0.798136 - H 1.776389 7.463264 1.424030 - H 3.754249 3.824017 1.349436 - H 3.010580 4.524142 2.466878 - H 0.939475 5.243834 6.571945 - H 0.515723 6.520548 5.877445 - H 9.852960 6.490366 0.393593 - H 8.556008 6.860063 -0.294256 - H 7.886607 7.941321 6.234506 - H 7.793855 9.141028 5.315813 - H 4.467366 9.971162 0.219851 - H 5.758685 10.102795 0.998994 - H 6.652693 7.917443 3.036562 - H 6.711966 7.743594 4.539279 - H 7.751955 8.745180 10.150905 - H 7.829208 9.092212 8.679343 - H 8.312540 3.218330 6.528858 - H 8.508855 4.680699 6.189990 - H 9.742249 1.704975 1.922581 - H 8.799060 2.876412 2.095861 - H 9.505360 1.161677 6.701213 - H 9.920117 -0.219794 7.161006 - H 4.749903 4.186003 -0.758595 - H 5.248010 5.018415 0.403676 - H 3.576065 9.078451 2.026264 - H 2.720238 9.146974 3.273164 - H 9.085561 4.493058 9.031660 - H 9.215391 3.166305 9.749133 - H 1.999705 2.060411 1.927796 - H 1.824184 0.564565 2.081195 - H 7.430334 0.849764 7.438978 - H 6.576029 1.537017 8.482885 - H 2.415851 1.576460 8.987338 - H 2.276957 0.099537 9.289499 - H 1.160987 1.818023 4.140602 - H 0.350256 2.874437 4.860741 - H 5.768804 2.638450 0.375264 - H 7.221823 2.257514 0.563730 - H 3.260797 5.243390 5.962382 - H 3.347848 3.732214 5.988196 - H 5.328688 9.073059 5.982269 - H 5.007063 9.672150 7.334875 - H 4.566850 6.413356 3.408312 - H 3.273115 7.061666 2.963521 - H 3.878372 7.435003 6.843607 - H 3.884673 6.966316 8.283117 - H 5.918240 3.116802 5.451335 - H 5.355924 2.495093 6.711958 - H 5.071858 7.687254 10.185667 - H 6.106394 7.112302 9.241707 - H 1.637363 5.184910 4.169264 - H 0.427645 4.908936 3.301903 - H 9.971698 7.227076 3.709104 - H 10.647901 8.579244 3.629806 - H 8.046808 5.126383 2.213838 - H 7.995317 4.290074 3.474723 - H 1.872601 7.864672 7.930401 - H 0.837635 8.186808 8.987268 - H 8.314696 10.115534 2.212519 - H 8.687134 8.667252 2.448452 + O 2.280398 9.146539 5.088696 + O 1.251703 2.406261 7.769908 + O 1.596302 6.920128 0.656695 + O 2.957518 3.771868 1.877387 + O 0.228972 5.884026 6.532308 + O 9.023431 6.119654 0.092451 + O 7.256289 8.493641 5.772041 + O 5.090422 9.467016 0.743177 + O 6.330888 7.363471 3.747750 + O 7.763819 8.349367 9.279457 + O 8.280798 3.837153 5.799282 + O 8.878250 2.025797 1.664102 + O 9.160372 0.285100 6.871004 + O 4.962043 4.134437 0.173376 + O 2.802896 8.690383 2.435952 + O 9.123223 3.549232 8.876721 + O 1.453702 1.402538 2.358278 + O 6.536550 1.146790 7.609732 + O 2.766709 0.881503 9.544263 + O 0.856426 2.075964 5.010625 + O 6.386036 1.918950 0.242690 + O 2.733023 4.452756 5.850203 + O 4.600039 9.254314 6.575944 + O 3.665373 6.210561 3.158420 + O 3.371648 6.925594 7.476036 + O 5.287920 3.270653 6.155080 + O 5.225237 6.959594 9.582991 + O 0.846293 5.595877 3.820630 + O 9.785620 8.164617 3.657879 + O 8.509982 4.430362 2.679946 + O 1.337625 8.580920 8.272484 + O 8.054437 9.221335 1.991376 + H 1.762019 9.820429 5.528454 + H 3.095987 9.107088 5.588186 + H 0.554129 2.982634 8.082024 + H 1.771257 2.954779 7.182181 + H 2.112148 6.126321 0.798136 + H 1.776389 7.463264 1.424030 + H 3.754249 3.824017 1.349436 + H 3.010580 4.524142 2.466878 + H 0.939475 5.243834 6.571945 + H 0.515723 6.520548 5.877445 + H 9.852960 6.490366 0.393593 + H 8.556008 6.860063 -0.294256 + H 7.886607 7.941321 6.234506 + H 7.793855 9.141028 5.315813 + H 4.467366 9.971162 0.219851 + H 5.758685 10.102795 0.998994 + H 6.652693 7.917443 3.036562 + H 6.711966 7.743594 4.539279 + H 7.751955 8.745180 10.150905 + H 7.829208 9.092212 8.679343 + H 8.312540 3.218330 6.528858 + H 8.508855 4.680699 6.189990 + H 9.742249 1.704975 1.922581 + H 8.799060 2.876412 2.095861 + H 9.505360 1.161677 6.701213 + H 9.920117 -0.219794 7.161006 + H 4.749903 4.186003 -0.758595 + H 5.248010 5.018415 0.403676 + H 3.576065 9.078451 2.026264 + H 2.720238 9.146974 3.273164 + H 9.085561 4.493058 9.031660 + H 9.215391 3.166305 9.749133 + H 1.999705 2.060411 1.927796 + H 1.824184 0.564565 2.081195 + H 7.430334 0.849764 7.438978 + H 6.576029 1.537017 8.482885 + H 2.415851 1.576460 8.987338 + H 2.276957 0.099537 9.289499 + H 1.160987 1.818023 4.140602 + H 0.350256 2.874437 4.860741 + H 5.768804 2.638450 0.375264 + H 7.221823 2.257514 0.563730 + H 3.260797 5.243390 5.962382 + H 3.347848 3.732214 5.988196 + H 5.328688 9.073059 5.982269 + H 5.007063 9.672150 7.334875 + H 4.566850 6.413356 3.408312 + H 3.273115 7.061666 2.963521 + H 3.878372 7.435003 6.843607 + H 3.884673 6.966316 8.283117 + H 5.918240 3.116802 5.451335 + H 5.355924 2.495093 6.711958 + H 5.071858 7.687254 10.185667 + H 6.106394 7.112302 9.241707 + H 1.637363 5.184910 4.169264 + H 0.427645 4.908936 3.301903 + H 9.971698 7.227076 3.709104 + H 10.647901 8.579244 3.629806 + H 8.046808 5.126383 2.213838 + H 7.995317 4.290074 3.474723 + H 1.872601 7.864672 7.930401 + H 0.837635 8.186808 8.987268 + H 8.314696 10.115534 2.212519 + H 8.687134 8.667252 2.448452 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-tddfpt-stda/water_xTBi_NTO.inp b/tests/QS/regtest-tddfpt-stda/water_xTBi_NTO.inp index 566d6f17d6..e9133db7be 100644 --- a/tests/QS/regtest-tddfpt-stda/water_xTBi_NTO.inp +++ b/tests/QS/regtest-tddfpt-stda/water_xTBi_NTO.inp @@ -1,158 +1,159 @@ &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL LOW PROJECT water_xTB RUN_TYPE ENERGY - PRINT_LEVEL LOW - PREFERRED_DIAG_LIBRARY SL &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.5 - DO_EWALD T - &END sTDA - OE_CORR SHIFT - EV_SHIFT [eV] 0.5 - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-5 - &PRINT - &NTO_ANALYSIS - CUBE_FILES - THRESHOLD 0.99 - &END - &MOS_MOLDEN - &END - &END - &END TDDFPT - &END PROPERTIES &DFT &MGRID - CUTOFF 100 - &END + CUTOFF 100 + &END MGRID &QS - METHOD xTB - &xTB - DO_EWALD T - &END + METHOD xTB + &XTB + DO_EWALD T + &END XTB &END QS &SCF - SCF_GUESS atomic - MAX_SCF 10 EPS_SCF 1.E-5 - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.E-5 - &END + MAX_SCF 10 + SCF_GUESS atomic &OT ON MINIMIZER DIIS PRECONDITIONER FULL_SINGLE_INVERSE &END OT + &OUTER_SCF + EPS_SCF 1.E-5 + MAX_SCF 10 + &END OUTER_SCF &END SCF &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-5 + EV_SHIFT [eV] 0.5 + KERNEL sTDA + MAX_ITER 50 + NSTATES 1 + OE_CORR SHIFT + &PRINT + &MOS_MOLDEN + &END MOS_MOLDEN + &NTO_ANALYSIS + CUBE_FILES + THRESHOLD 0.99 + &END NTO_ANALYSIS + &END PRINT + &STDA + DO_EWALD T + FRACTION 0.5 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 9.8528 9.8528 9.8528 &END CELL &COORD - O 2.280398 9.146539 5.088696 - O 1.251703 2.406261 7.769908 - O 1.596302 6.920128 0.656695 - O 2.957518 3.771868 1.877387 - O 0.228972 5.884026 6.532308 - O 9.023431 6.119654 0.092451 - O 7.256289 8.493641 5.772041 - O 5.090422 9.467016 0.743177 - O 6.330888 7.363471 3.747750 - O 7.763819 8.349367 9.279457 - O 8.280798 3.837153 5.799282 - O 8.878250 2.025797 1.664102 - O 9.160372 0.285100 6.871004 - O 4.962043 4.134437 0.173376 - O 2.802896 8.690383 2.435952 - O 9.123223 3.549232 8.876721 - O 1.453702 1.402538 2.358278 - O 6.536550 1.146790 7.609732 - O 2.766709 0.881503 9.544263 - O 0.856426 2.075964 5.010625 - O 6.386036 1.918950 0.242690 - O 2.733023 4.452756 5.850203 - O 4.600039 9.254314 6.575944 - O 3.665373 6.210561 3.158420 - O 3.371648 6.925594 7.476036 - O 5.287920 3.270653 6.155080 - O 5.225237 6.959594 9.582991 - O 0.846293 5.595877 3.820630 - O 9.785620 8.164617 3.657879 - O 8.509982 4.430362 2.679946 - O 1.337625 8.580920 8.272484 - O 8.054437 9.221335 1.991376 - H 1.762019 9.820429 5.528454 - H 3.095987 9.107088 5.588186 - H 0.554129 2.982634 8.082024 - H 1.771257 2.954779 7.182181 - H 2.112148 6.126321 0.798136 - H 1.776389 7.463264 1.424030 - H 3.754249 3.824017 1.349436 - H 3.010580 4.524142 2.466878 - H 0.939475 5.243834 6.571945 - H 0.515723 6.520548 5.877445 - H 9.852960 6.490366 0.393593 - H 8.556008 6.860063 -0.294256 - H 7.886607 7.941321 6.234506 - H 7.793855 9.141028 5.315813 - H 4.467366 9.971162 0.219851 - H 5.758685 10.102795 0.998994 - H 6.652693 7.917443 3.036562 - H 6.711966 7.743594 4.539279 - H 7.751955 8.745180 10.150905 - H 7.829208 9.092212 8.679343 - H 8.312540 3.218330 6.528858 - H 8.508855 4.680699 6.189990 - H 9.742249 1.704975 1.922581 - H 8.799060 2.876412 2.095861 - H 9.505360 1.161677 6.701213 - H 9.920117 -0.219794 7.161006 - H 4.749903 4.186003 -0.758595 - H 5.248010 5.018415 0.403676 - H 3.576065 9.078451 2.026264 - H 2.720238 9.146974 3.273164 - H 9.085561 4.493058 9.031660 - H 9.215391 3.166305 9.749133 - H 1.999705 2.060411 1.927796 - H 1.824184 0.564565 2.081195 - H 7.430334 0.849764 7.438978 - H 6.576029 1.537017 8.482885 - H 2.415851 1.576460 8.987338 - H 2.276957 0.099537 9.289499 - H 1.160987 1.818023 4.140602 - H 0.350256 2.874437 4.860741 - H 5.768804 2.638450 0.375264 - H 7.221823 2.257514 0.563730 - H 3.260797 5.243390 5.962382 - H 3.347848 3.732214 5.988196 - H 5.328688 9.073059 5.982269 - H 5.007063 9.672150 7.334875 - H 4.566850 6.413356 3.408312 - H 3.273115 7.061666 2.963521 - H 3.878372 7.435003 6.843607 - H 3.884673 6.966316 8.283117 - H 5.918240 3.116802 5.451335 - H 5.355924 2.495093 6.711958 - H 5.071858 7.687254 10.185667 - H 6.106394 7.112302 9.241707 - H 1.637363 5.184910 4.169264 - H 0.427645 4.908936 3.301903 - H 9.971698 7.227076 3.709104 - H 10.647901 8.579244 3.629806 - H 8.046808 5.126383 2.213838 - H 7.995317 4.290074 3.474723 - H 1.872601 7.864672 7.930401 - H 0.837635 8.186808 8.987268 - H 8.314696 10.115534 2.212519 - H 8.687134 8.667252 2.448452 + O 2.280398 9.146539 5.088696 + O 1.251703 2.406261 7.769908 + O 1.596302 6.920128 0.656695 + O 2.957518 3.771868 1.877387 + O 0.228972 5.884026 6.532308 + O 9.023431 6.119654 0.092451 + O 7.256289 8.493641 5.772041 + O 5.090422 9.467016 0.743177 + O 6.330888 7.363471 3.747750 + O 7.763819 8.349367 9.279457 + O 8.280798 3.837153 5.799282 + O 8.878250 2.025797 1.664102 + O 9.160372 0.285100 6.871004 + O 4.962043 4.134437 0.173376 + O 2.802896 8.690383 2.435952 + O 9.123223 3.549232 8.876721 + O 1.453702 1.402538 2.358278 + O 6.536550 1.146790 7.609732 + O 2.766709 0.881503 9.544263 + O 0.856426 2.075964 5.010625 + O 6.386036 1.918950 0.242690 + O 2.733023 4.452756 5.850203 + O 4.600039 9.254314 6.575944 + O 3.665373 6.210561 3.158420 + O 3.371648 6.925594 7.476036 + O 5.287920 3.270653 6.155080 + O 5.225237 6.959594 9.582991 + O 0.846293 5.595877 3.820630 + O 9.785620 8.164617 3.657879 + O 8.509982 4.430362 2.679946 + O 1.337625 8.580920 8.272484 + O 8.054437 9.221335 1.991376 + H 1.762019 9.820429 5.528454 + H 3.095987 9.107088 5.588186 + H 0.554129 2.982634 8.082024 + H 1.771257 2.954779 7.182181 + H 2.112148 6.126321 0.798136 + H 1.776389 7.463264 1.424030 + H 3.754249 3.824017 1.349436 + H 3.010580 4.524142 2.466878 + H 0.939475 5.243834 6.571945 + H 0.515723 6.520548 5.877445 + H 9.852960 6.490366 0.393593 + H 8.556008 6.860063 -0.294256 + H 7.886607 7.941321 6.234506 + H 7.793855 9.141028 5.315813 + H 4.467366 9.971162 0.219851 + H 5.758685 10.102795 0.998994 + H 6.652693 7.917443 3.036562 + H 6.711966 7.743594 4.539279 + H 7.751955 8.745180 10.150905 + H 7.829208 9.092212 8.679343 + H 8.312540 3.218330 6.528858 + H 8.508855 4.680699 6.189990 + H 9.742249 1.704975 1.922581 + H 8.799060 2.876412 2.095861 + H 9.505360 1.161677 6.701213 + H 9.920117 -0.219794 7.161006 + H 4.749903 4.186003 -0.758595 + H 5.248010 5.018415 0.403676 + H 3.576065 9.078451 2.026264 + H 2.720238 9.146974 3.273164 + H 9.085561 4.493058 9.031660 + H 9.215391 3.166305 9.749133 + H 1.999705 2.060411 1.927796 + H 1.824184 0.564565 2.081195 + H 7.430334 0.849764 7.438978 + H 6.576029 1.537017 8.482885 + H 2.415851 1.576460 8.987338 + H 2.276957 0.099537 9.289499 + H 1.160987 1.818023 4.140602 + H 0.350256 2.874437 4.860741 + H 5.768804 2.638450 0.375264 + H 7.221823 2.257514 0.563730 + H 3.260797 5.243390 5.962382 + H 3.347848 3.732214 5.988196 + H 5.328688 9.073059 5.982269 + H 5.007063 9.672150 7.334875 + H 4.566850 6.413356 3.408312 + H 3.273115 7.061666 2.963521 + H 3.878372 7.435003 6.843607 + H 3.884673 6.966316 8.283117 + H 5.918240 3.116802 5.451335 + H 5.355924 2.495093 6.711958 + H 5.071858 7.687254 10.185667 + H 6.106394 7.112302 9.241707 + H 1.637363 5.184910 4.169264 + H 0.427645 4.908936 3.301903 + H 9.971698 7.227076 3.709104 + H 10.647901 8.579244 3.629806 + H 8.046808 5.126383 2.213838 + H 7.995317 4.290074 3.474723 + H 1.872601 7.864672 7.930401 + H 0.837635 8.186808 8.987268 + H 8.314696 10.115534 2.212519 + H 8.687134 8.667252 2.448452 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-tddfpt/H2O_tddfpt-s-1.inp b/tests/QS/regtest-tddfpt/H2O_tddfpt-s-1.inp index 40b1fb70b0..2ee1fc4bef 100644 --- a/tests/QS/regtest-tddfpt/H2O_tddfpt-s-1.inp +++ b/tests/QS/regtest-tddfpt/H2O_tddfpt-s-1.inp @@ -1,26 +1,11 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT H2O_tddfpt-s-1 RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - NSTATES 3 - MAX_ITER 10 - MAX_KV 10 - CONVERGENCE 1.0e-5 - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &XC_GRID - XC_DERIV SPLINE2_SMOOTH - &END XC_GRID - &END XC - &END TDDFPT - &END PROPERTIES - &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL @@ -39,14 +24,29 @@ &END XC_FUNCTIONAL &END XC &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE 1.0e-5 + MAX_ITER 10 + MAX_KV 10 + NSTATES 3 + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &XC_GRID + XC_DERIV SPLINE2_SMOOTH + &END XC_GRID + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-GTH-PADE diff --git a/tests/QS/regtest-tddfpt/H2O_tddfpt-s-2.inp b/tests/QS/regtest-tddfpt/H2O_tddfpt-s-2.inp index aae950a8c6..2d0e1a8a44 100644 --- a/tests/QS/regtest-tddfpt/H2O_tddfpt-s-2.inp +++ b/tests/QS/regtest-tddfpt/H2O_tddfpt-s-2.inp @@ -1,29 +1,11 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT H2O_tddfpt-s-2 RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - NSTATES 3 - MAX_ITER 10 - MAX_KV 10 - CONVERGENCE 1.0e-5 - OE_CORR SAOP - &XC - &XC_FUNCTIONAL - &XALPHA - &END - &END XC_FUNCTIONAL - &XC_GRID - XC_DERIV SPLINE2_SMOOTH - &END XC_GRID - &END XC - &END TDDFPT - &END PROPERTIES - &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL @@ -42,14 +24,32 @@ &END XC_FUNCTIONAL &END XC &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE 1.0e-5 + MAX_ITER 10 + MAX_KV 10 + NSTATES 3 + OE_CORR SAOP + &XC + &XC_FUNCTIONAL + &XALPHA + &END XALPHA + &END XC_FUNCTIONAL + &XC_GRID + XC_DERIV SPLINE2_SMOOTH + &END XC_GRID + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-GTH-PADE diff --git a/tests/QS/regtest-tddfpt/H2O_tddfpt-s-3.inp b/tests/QS/regtest-tddfpt/H2O_tddfpt-s-3.inp index 336d20f7fb..ae0311e33c 100644 --- a/tests/QS/regtest-tddfpt/H2O_tddfpt-s-3.inp +++ b/tests/QS/regtest-tddfpt/H2O_tddfpt-s-3.inp @@ -1,29 +1,11 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT H2O_tddfpt-s-3 RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - NSTATES 3 - MAX_ITER 10 - MAX_KV 10 - CONVERGENCE 1.0e-5 - OE_CORR SAOP - &XC - &XC_FUNCTIONAL - &XALPHA - &END - &END XC_FUNCTIONAL - &XC_GRID - XC_DERIV SPLINE2_SMOOTH - &END XC_GRID - &END XC - &END TDDFPT - &END PROPERTIES - &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL @@ -42,14 +24,32 @@ &END XC_FUNCTIONAL &END XC &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE 1.0e-5 + MAX_ITER 10 + MAX_KV 10 + NSTATES 3 + OE_CORR SAOP + &XC + &XC_FUNCTIONAL + &XALPHA + &END XALPHA + &END XC_FUNCTIONAL + &XC_GRID + XC_DERIV SPLINE2_SMOOTH + &END XC_GRID + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-GTH-PADE diff --git a/tests/QS/regtest-tddfpt/H2O_tddfpt-t-1.inp b/tests/QS/regtest-tddfpt/H2O_tddfpt-t-1.inp index 892d57b7ea..5d1c20089c 100644 --- a/tests/QS/regtest-tddfpt/H2O_tddfpt-t-1.inp +++ b/tests/QS/regtest-tddfpt/H2O_tddfpt-t-1.inp @@ -1,27 +1,11 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT H2O_tddfpt-t-1 RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - NSTATES 3 - MAX_ITER 10 - MAX_KV 10 - CONVERGENCE 1.0e-5 - RKS_TRIPLETS T - &XC - &XC_FUNCTIONAL BLYP - &END XC_FUNCTIONAL - &XC_GRID - XC_DERIV SPLINE3_SMOOTH - &END XC_GRID - &END XC - &END TDDFPT - &END PROPERTIES - &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL @@ -40,14 +24,30 @@ &END XC_FUNCTIONAL &END XC &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE 1.0e-5 + MAX_ITER 10 + MAX_KV 10 + NSTATES 3 + RKS_TRIPLETS T + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &XC_GRID + XC_DERIV SPLINE3_SMOOTH + &END XC_GRID + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-GTH-PADE diff --git a/tests/QS/regtest-tddfpt/H2O_tddfpt-t-2.inp b/tests/QS/regtest-tddfpt/H2O_tddfpt-t-2.inp index 9b48720042..9ae722f7e5 100644 --- a/tests/QS/regtest-tddfpt/H2O_tddfpt-t-2.inp +++ b/tests/QS/regtest-tddfpt/H2O_tddfpt-t-2.inp @@ -1,28 +1,11 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT H2O_tddfpt-t-2 RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - NSTATES 3 - MAX_ITER 10 - MAX_KV 10 - CONVERGENCE 1.0e-5 - OE_CORR SAOP - RKS_TRIPLETS T - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &XC_GRID - XC_DERIV SPLINE3_SMOOTH - &END XC_GRID - &END XC - &END TDDFPT - &END PROPERTIES - &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL @@ -41,14 +24,31 @@ &END XC_FUNCTIONAL &END XC &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE 1.0e-5 + MAX_ITER 10 + MAX_KV 10 + NSTATES 3 + OE_CORR SAOP + RKS_TRIPLETS T + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &XC_GRID + XC_DERIV SPLINE3_SMOOTH + &END XC_GRID + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-GTH-PADE diff --git a/tests/QS/regtest-tddfpt/H2O_tddfpt-t-3.inp b/tests/QS/regtest-tddfpt/H2O_tddfpt-t-3.inp index ec8ab12ed4..85d5d630f1 100644 --- a/tests/QS/regtest-tddfpt/H2O_tddfpt-t-3.inp +++ b/tests/QS/regtest-tddfpt/H2O_tddfpt-t-3.inp @@ -1,28 +1,11 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT H2O_tddfpt-t-3 RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - NSTATES 3 - MAX_ITER 10 - MAX_KV 10 - CONVERGENCE 1.0e-5 - OE_CORR SAOP - RKS_TRIPLETS T - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &XC_GRID - XC_DERIV SPLINE3_SMOOTH - &END XC_GRID - &END XC - &END TDDFPT - &END PROPERTIES - &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL @@ -41,14 +24,31 @@ &END XC_FUNCTIONAL &END XC &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE 1.0e-5 + MAX_ITER 10 + MAX_KV 10 + NSTATES 3 + OE_CORR SAOP + RKS_TRIPLETS T + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &XC_GRID + XC_DERIV SPLINE3_SMOOTH + &END XC_GRID + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-GTH-PADE diff --git a/tests/QS/regtest-tddfpt/H2O_tddfpt_NTO.inp b/tests/QS/regtest-tddfpt/H2O_tddfpt_NTO.inp index c9e68319a0..81c5c07a18 100644 --- a/tests/QS/regtest-tddfpt/H2O_tddfpt_NTO.inp +++ b/tests/QS/regtest-tddfpt/H2O_tddfpt_NTO.inp @@ -1,38 +1,15 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT test RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - NSTATES 3 - MAX_ITER 10 - MAX_KV 10 - CONVERGENCE 1.0e-5 - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &XC_GRID - XC_DERIV SPLINE2_SMOOTH - &END XC_GRID - &END XC - &PRINT - &NTO_ANALYSIS - CUBE_FILES - THRESHOLD 0.99 - &END - &MOS_MOLDEN - &END - &END - &END TDDFPT - &END PROPERTIES - &DFT + BASIS_SET_FILE_NAME BASIS_SET CHARGE 1 LSD - BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 @@ -49,14 +26,37 @@ &END XC_FUNCTIONAL &END XC &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE 1.0e-5 + MAX_ITER 10 + MAX_KV 10 + NSTATES 3 + &PRINT + &MOS_MOLDEN + &END MOS_MOLDEN + &NTO_ANALYSIS + CUBE_FILES + THRESHOLD 0.99 + &END NTO_ANALYSIS + &END PRINT + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &XC_GRID + XC_DERIV SPLINE2_SMOOTH + &END XC_GRID + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-GTH-PADE diff --git a/tests/QS/regtest-tddfpt/H2O_tddfpt_NTO_restart.inp b/tests/QS/regtest-tddfpt/H2O_tddfpt_NTO_restart.inp index 688fc0b72d..f94927590c 100644 --- a/tests/QS/regtest-tddfpt/H2O_tddfpt_NTO_restart.inp +++ b/tests/QS/regtest-tddfpt/H2O_tddfpt_NTO_restart.inp @@ -1,41 +1,15 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT test RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - RESTART T - NSTATES 3 - MAX_ITER 10 - MAX_KV 10 - CONVERGENCE 1.0e-5 - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &XC_GRID - XC_DERIV SPLINE2_SMOOTH - &END XC_GRID - &END XC - &PRINT - &NTO_ANALYSIS - CUBE_FILES - THRESHOLD 0.99 - INTENSITY_THRESHOLD 0.02 - STATE_LIST 1 3 - &END - &MOS_MOLDEN - &END - &END - &END TDDFPT - &END PROPERTIES - &DFT + BASIS_SET_FILE_NAME BASIS_SET CHARGE 1 LSD - BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 @@ -52,14 +26,40 @@ &END XC_FUNCTIONAL &END XC &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE 1.0e-5 + MAX_ITER 10 + MAX_KV 10 + NSTATES 3 + RESTART T + &PRINT + &MOS_MOLDEN + &END MOS_MOLDEN + &NTO_ANALYSIS + CUBE_FILES + INTENSITY_THRESHOLD 0.02 + STATE_LIST 1 3 + THRESHOLD 0.99 + &END NTO_ANALYSIS + &END PRINT + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &XC_GRID + XC_DERIV SPLINE2_SMOOTH + &END XC_GRID + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-GTH-PADE diff --git a/tests/QS/regtest-tddfpt/H2O_tddfpt_NTO_slist.inp b/tests/QS/regtest-tddfpt/H2O_tddfpt_NTO_slist.inp index 95383874d9..3e24cf8d6c 100644 --- a/tests/QS/regtest-tddfpt/H2O_tddfpt_NTO_slist.inp +++ b/tests/QS/regtest-tddfpt/H2O_tddfpt_NTO_slist.inp @@ -1,40 +1,15 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT test RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - NSTATES 3 - MAX_ITER 10 - MAX_KV 10 - CONVERGENCE 1.0e-5 - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &XC_GRID - XC_DERIV SPLINE2_SMOOTH - &END XC_GRID - &END XC - &PRINT - &NTO_ANALYSIS - CUBE_FILES - THRESHOLD 0.99 - INTENSITY_THRESHOLD 0.02 - STATE_LIST 1 3 - &END - &MOS_MOLDEN - &END - &END - &END TDDFPT - &END PROPERTIES - &DFT + BASIS_SET_FILE_NAME BASIS_SET CHARGE 1 LSD - BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 @@ -51,14 +26,39 @@ &END XC_FUNCTIONAL &END XC &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE 1.0e-5 + MAX_ITER 10 + MAX_KV 10 + NSTATES 3 + &PRINT + &MOS_MOLDEN + &END MOS_MOLDEN + &NTO_ANALYSIS + CUBE_FILES + INTENSITY_THRESHOLD 0.02 + STATE_LIST 1 3 + THRESHOLD 0.99 + &END NTO_ANALYSIS + &END PRINT + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &XC_GRID + XC_DERIV SPLINE2_SMOOTH + &END XC_GRID + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-GTH-PADE diff --git a/tests/QS/regtest-tddfpt/NO_tddfpt-s-1.inp b/tests/QS/regtest-tddfpt/NO_tddfpt-s-1.inp index 2818e0ddf9..652dfc6380 100644 --- a/tests/QS/regtest-tddfpt/NO_tddfpt-s-1.inp +++ b/tests/QS/regtest-tddfpt/NO_tddfpt-s-1.inp @@ -1,31 +1,16 @@ &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL LOW PROJECT NO_tddfpt-s-1 RUN_TYPE ENERGY - PRINT_LEVEL LOW - PREFERRED_DIAG_LIBRARY SL &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - NSTATES 3 - MAX_ITER 10 - MAX_KV 10 - CONVERGENCE 1.0e-5 - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &XC_GRID - XC_DERIV NN10_SMOOTH - &END XC_GRID - &END XC - &END TDDFPT - &END PROPERTIES - &DFT + BASIS_SET_FILE_NAME BASIS_SET LSD T MULTIPLICITY 2 - BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 260 @@ -42,13 +27,28 @@ &END XC_FUNCTIONAL &END XC &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE 1.0e-5 + MAX_ITER 10 + MAX_KV 10 + NSTATES 3 + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &XC_GRID + XC_DERIV NN10_SMOOTH + &END XC_GRID + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.100000 0.000000 0.542338 - N 0.000000 0.300000 -0.619815 + O 0.100000 0.000000 0.542338 + N 0.000000 0.300000 -0.619815 &END COORD &KIND N BASIS_SET DZVP-GTH-PADE diff --git a/tests/QS/regtest-tddfpt/NO_tddfpt-s-3.inp b/tests/QS/regtest-tddfpt/NO_tddfpt-s-3.inp index 441d828bdb..d7cde3d2b3 100644 --- a/tests/QS/regtest-tddfpt/NO_tddfpt-s-3.inp +++ b/tests/QS/regtest-tddfpt/NO_tddfpt-s-3.inp @@ -1,35 +1,16 @@ &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL LOW PROJECT NO_tddfpt-s-3 RUN_TYPE ENERGY - PRINT_LEVEL LOW - PREFERRED_DIAG_LIBRARY SL &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - NSTATES 3 - MAX_ITER 10 - MAX_KV 10 - CONVERGENCE 1.0e-5 - OE_CORR SAOP - RKS_TRIPLETS T - &XC - &XC_FUNCTIONAL - &XALPHA - &END - &END XC_FUNCTIONAL - &XC_GRID - XC_DERIV NN10_SMOOTH - &END XC_GRID - &END XC - &END TDDFPT - &END PROPERTIES - &DFT + BASIS_SET_FILE_NAME BASIS_SET LSD T MULTIPLICITY 2 - BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 @@ -46,13 +27,32 @@ &END XC_FUNCTIONAL &END XC &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE 1.0e-5 + MAX_ITER 10 + MAX_KV 10 + NSTATES 3 + OE_CORR SAOP + RKS_TRIPLETS T + &XC + &XC_FUNCTIONAL + &XALPHA + &END XALPHA + &END XC_FUNCTIONAL + &XC_GRID + XC_DERIV NN10_SMOOTH + &END XC_GRID + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.100000 0.000000 0.542338 - N 0.000000 0.300000 -0.619815 + O 0.100000 0.000000 0.542338 + N 0.000000 0.300000 -0.619815 &END COORD &KIND N BASIS_SET DZVP-GTH-PADE diff --git a/tests/QS/regtest-tddfpt/NO_tddfpt-t-1.inp b/tests/QS/regtest-tddfpt/NO_tddfpt-t-1.inp index dde29a4dc6..13a911625e 100644 --- a/tests/QS/regtest-tddfpt/NO_tddfpt-t-1.inp +++ b/tests/QS/regtest-tddfpt/NO_tddfpt-t-1.inp @@ -1,31 +1,16 @@ &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL LOW PROJECT NO_tddfpt-t-1 RUN_TYPE ENERGY - PRINT_LEVEL LOW - PREFERRED_DIAG_LIBRARY SL &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - NSTATES 3 - MAX_ITER 10 - MAX_KV 10 - CONVERGENCE 1.0e-5 - &XC - &XC_FUNCTIONAL BLYP - &END XC_FUNCTIONAL - &XC_GRID - XC_DERIV NN4_SMOOTH - &END XC_GRID - &END XC - &END TDDFPT - &END PROPERTIES - &DFT + BASIS_SET_FILE_NAME BASIS_SET LSD T MULTIPLICITY 2 - BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 260 @@ -42,13 +27,28 @@ &END XC_FUNCTIONAL &END XC &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE 1.0e-5 + MAX_ITER 10 + MAX_KV 10 + NSTATES 3 + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &XC_GRID + XC_DERIV NN4_SMOOTH + &END XC_GRID + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.100000 0.000000 0.542338 - N 0.000000 0.300000 -0.619815 + O 0.100000 0.000000 0.542338 + N 0.000000 0.300000 -0.619815 &END COORD &KIND N BASIS_SET DZVP-GTH-PADE diff --git a/tests/QS/regtest-tddfpt/NO_tddfpt-t-2.inp b/tests/QS/regtest-tddfpt/NO_tddfpt-t-2.inp index 0b7577086a..e65b008920 100644 --- a/tests/QS/regtest-tddfpt/NO_tddfpt-t-2.inp +++ b/tests/QS/regtest-tddfpt/NO_tddfpt-t-2.inp @@ -1,33 +1,16 @@ &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL LOW PROJECT NO_tddfpt-t-2 RUN_TYPE ENERGY - PRINT_LEVEL LOW - PREFERRED_DIAG_LIBRARY SL &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - NSTATES 3 - MAX_ITER 10 - MAX_KV 10 - CONVERGENCE 1.0e-5 - OE_CORR SAOP - RKS_TRIPLETS T - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &XC_GRID - XC_DERIV NN4_SMOOTH - &END XC_GRID - &END XC - &END TDDFPT - &END PROPERTIES - &DFT + BASIS_SET_FILE_NAME BASIS_SET LSD T MULTIPLICITY 2 - BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 260 @@ -44,13 +27,30 @@ &END XC_FUNCTIONAL &END XC &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE 1.0e-5 + MAX_ITER 10 + MAX_KV 10 + NSTATES 3 + OE_CORR SAOP + RKS_TRIPLETS T + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &XC_GRID + XC_DERIV NN4_SMOOTH + &END XC_GRID + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.100000 0.000000 0.542338 - N 0.000000 0.300000 -0.619815 + O 0.100000 0.000000 0.542338 + N 0.000000 0.300000 -0.619815 &END COORD &KIND N BASIS_SET DZVP-GTH-PADE diff --git a/tests/QS/regtest-tddfpt/NO_tddfpt-t-3.inp b/tests/QS/regtest-tddfpt/NO_tddfpt-t-3.inp index 7c62b0e684..b65ac08343 100644 --- a/tests/QS/regtest-tddfpt/NO_tddfpt-t-3.inp +++ b/tests/QS/regtest-tddfpt/NO_tddfpt-t-3.inp @@ -1,32 +1,16 @@ &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL LOW PROJECT NO_tddfpt-t-3 RUN_TYPE ENERGY - PRINT_LEVEL LOW - PREFERRED_DIAG_LIBRARY SL &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - NSTATES 3 - MAX_ITER 10 - MAX_KV 10 - CONVERGENCE 1.0e-5 - OE_CORR SAOP - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &XC_GRID - XC_DERIV NN4_SMOOTH - &END XC_GRID - &END XC - &END TDDFPT - &END PROPERTIES - &DFT + BASIS_SET_FILE_NAME BASIS_SET LSD T MULTIPLICITY 2 - BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 260 @@ -43,13 +27,29 @@ &END XC_FUNCTIONAL &END XC &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE 1.0e-5 + MAX_ITER 10 + MAX_KV 10 + NSTATES 3 + OE_CORR SAOP + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &XC_GRID + XC_DERIV NN4_SMOOTH + &END XC_GRID + &END XC + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 4.0 4.0 4.0 &END CELL &COORD - O 0.100000 0.000000 0.542338 - N 0.000000 0.300000 -0.619815 + O 0.100000 0.000000 0.542338 + N 0.000000 0.300000 -0.619815 &END COORD &KIND N BASIS_SET DZVP-GTH-PADE diff --git a/tests/QS/regtest-tipscan/benzene.inp b/tests/QS/regtest-tipscan/benzene.inp index 8e369d442b..3e38d30abb 100644 --- a/tests/QS/regtest-tipscan/benzene.inp +++ b/tests/QS/regtest-tipscan/benzene.inp @@ -1,26 +1,18 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT C6H6 RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD QS - &PROPERTIES - &TIP_SCAN ON - SCAN_DIRECTION XY - REFERENCE_POINT 0.0 0.0 5.0 - SCAN_POINTS 3 3 - SCAN_STEP 0.25 0.25 - TIP_FILENAME ./vpot.cube - &END - &END &DFT -# &PRINT -# &V_HARTREE_CUBE ON -# FILENAME ./vhpot -# STRIDE 4 4 4 -# &END -# &END + # &PRINT + # &V_HARTREE_CUBE ON + # FILENAME ./vhpot + # STRIDE 4 4 4 + # &END + # &END &MGRID CUTOFF 200 &END MGRID @@ -28,43 +20,52 @@ EPS_DEFAULT 1.0E-8 &END QS &SCF - ## SCF_GUESS ATOMIC - SCF_GUESS RESTART - MAX_SCF 10 EPS_SCF 1.0E-6 + MAX_SCF 10 + ## SCF_GUESS ATOMIC + SCF_GUESS RESTART &OT ON - MINIMIZER DIIS - PRECONDITIONER FULL_ALL - &END + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-6 - &END + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC &END DFT + &PROPERTIES + &TIP_SCAN ON + REFERENCE_POINT 0.0 0.0 5.0 + SCAN_DIRECTION XY + SCAN_POINTS 3 3 + SCAN_STEP 0.25 0.25 + TIP_FILENAME ./vpot.cube + &END TIP_SCAN + &END PROPERTIES &SUBSYS &CELL ABC 10.0 10.0 10.0 PERIODIC NONE &END CELL &COORD - UNIT BOHR - C 2.27353301545502 -1.31262489848446 0.00000000000000 - C 2.27353301545502 1.31262489848446 0.00000000000000 - C 0.00000000000000 2.62524979696891 0.00000000000000 - C -2.27353301545502 1.31262489848446 0.00000000000000 - C -2.27353301545502 -1.31262489848446 0.00000000000000 - C 0.00000000000000 -2.62524979696891 0.00000000000000 - H 4.03777188872899 -2.33120868688398 0.00000000000000 - H 4.03777188872899 2.33120868688398 0.00000000000000 - H 0.00000000000000 4.66241737376797 0.00000000000000 - H -4.03777188872899 2.33120868688398 0.00000000000000 - H -4.03777188872899 -2.33120868688398 0.00000000000000 - H 0.00000000000000 -4.66241737376797 0.00000000000000 + UNIT BOHR + C 2.27353301545502 -1.31262489848446 0.00000000000000 + C 2.27353301545502 1.31262489848446 0.00000000000000 + C 0.00000000000000 2.62524979696891 0.00000000000000 + C -2.27353301545502 1.31262489848446 0.00000000000000 + C -2.27353301545502 -1.31262489848446 0.00000000000000 + C 0.00000000000000 -2.62524979696891 0.00000000000000 + H 4.03777188872899 -2.33120868688398 0.00000000000000 + H 4.03777188872899 2.33120868688398 0.00000000000000 + H 0.00000000000000 4.66241737376797 0.00000000000000 + H -4.03777188872899 2.33120868688398 0.00000000000000 + H -4.03777188872899 -2.33120868688398 0.00000000000000 + H 0.00000000000000 -4.66241737376797 0.00000000000000 &END COORD &KIND H BASIS_SET DZV-GTH-PADE diff --git a/tests/QS/regtest-wfn-restart/H2O-wfn-restart-check.inp b/tests/QS/regtest-wfn-restart/H2O-wfn-restart-check.inp index b9c7c14b23..d10381b9a7 100644 --- a/tests/QS/regtest-wfn-restart/H2O-wfn-restart-check.inp +++ b/tests/QS/regtest-wfn-restart/H2O-wfn-restart-check.inp @@ -1,51 +1,51 @@ &GLOBAL - PREFERRED_DIAG_LIBRARY ScaLAPACK - PRINT_LEVEL low - PROJECT H2O-wfn-restart-check - RUN_TYPE energy + PREFERRED_DIAG_LIBRARY ScaLAPACK + PRINT_LEVEL low + PROJECT H2O-wfn-restart-check + RUN_TYPE energy &END GLOBAL &FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 280 - &END MGRID - &QS - EPS_DEFAULT 1.0E-10 - &END QS - &SCF - EPS_SCF 1.0E-6 - SCF_GUESS restart - &PRINT - &RESTART - BACKUP_COPIES 0 - &END RESTART - &END PRINT - &END SCF - &XC - &XC_FUNCTIONAL Pade - &END XC_FUNCTIONAL - &END XC - &END DFT - &SUBSYS - &CELL - ABC 5.0 5.0 5.0 - &END CELL - &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - &END COORD - &KIND H - BASIS_SET DZV-GTH-PADE - POTENTIAL GTH-PADE-q1 - &END KIND - &KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 - &END KIND - &END SUBSYS + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 280 + &END MGRID + &QS + EPS_DEFAULT 1.0E-10 + &END QS + &SCF + EPS_SCF 1.0E-6 + SCF_GUESS restart + &PRINT + &RESTART + BACKUP_COPIES 0 + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 5.0 5.0 5.0 + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET DZV-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-xastdp/Ar-HF-2p-SOC-os.inp b/tests/QS/regtest-xastdp/Ar-HF-2p-SOC-os.inp index 9d33b93fc9..4fcf80bb8c 100644 --- a/tests/QS/regtest-xastdp/Ar-HF-2p-SOC-os.inp +++ b/tests/QS/regtest-xastdp/Ar-HF-2p-SOC-os.inp @@ -1,58 +1,50 @@ &GLOBAL - PROJECT Ar-HF-2p-SOC-os PRINT_LEVEL LOW + PROJECT Ar-HF-2p-SOC-os RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME EMSL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL AUTO_BASIS RI_XAS MEDIUM - + BASIS_SET_FILE_NAME EMSL_BASIS_SETS LSD - - &QS - METHOD GAPW - &END QS - + POTENTIAL_FILE_NAME POTENTIAL &POISSON PERIODIC NONE PSOLVER MT - &END - - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - &END HF - &END XC - + &END POISSON + &QS + METHOD GAPW + &END QS &XAS_TDP - &DONOR_STATES - DEFINE_EXCITED BY_INDEX - AT_LIST 1 - STATE_TYPES 2p - N_SEARCH 5 - &END DONOR_STATES - - TAMM_DANCOFF - SPIN_ORBIT_COUPLING EXCITATIONS OS_SPIN_CONS EXCITATIONS OS_SPIN_FLIP GRID Ar 150 150 N_EXCITED 4 - + SPIN_ORBIT_COUPLING + TAMM_DANCOFF + &DONOR_STATES + AT_LIST 1 + DEFINE_EXCITED BY_INDEX + N_SEARCH 5 + STATE_TYPES 2p + &END DONOR_STATES &KERNEL - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &EXACT_EXCHANGE - OPERATOR COULOMB - &END EXACT_EXCHANGE + &EXACT_EXCHANGE + OPERATOR COULOMB + &END EXACT_EXCHANGE + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END KERNEL - &END XAS_TDP - + &XC + &HF + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS &CELL diff --git a/tests/QS/regtest-xastdp/Ar-HF-2p-SOC-rcs.inp b/tests/QS/regtest-xastdp/Ar-HF-2p-SOC-rcs.inp index 5bfe96a0ab..e3fb84ec2b 100644 --- a/tests/QS/regtest-xastdp/Ar-HF-2p-SOC-rcs.inp +++ b/tests/QS/regtest-xastdp/Ar-HF-2p-SOC-rcs.inp @@ -1,56 +1,49 @@ &GLOBAL - PROJECT Ar-HF-2p-SOC-rcs PRINT_LEVEL LOW + PROJECT Ar-HF-2p-SOC-rcs RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT + AUTO_BASIS RI_XAS MEDIUM BASIS_SET_FILE_NAME EMSL_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL - AUTO_BASIS RI_XAS MEDIUM - - &QS - METHOD GAPW - &END QS - &POISSON PERIODIC NONE PSOLVER MT - &END - - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - &END HF - &END XC - + &END POISSON + &QS + METHOD GAPW + &END QS &XAS_TDP - &DONOR_STATES - DEFINE_EXCITED BY_INDEX - AT_LIST 1 - STATE_TYPES 2p - N_SEARCH 5 - &END DONOR_STATES - - TAMM_DANCOFF - SPIN_ORBIT_COUPLING EXCITATIONS RCS_SINGLET EXCITATIONS RCS_TRIPLET GRID Ar 150 150 N_EXCITED 4 - + SPIN_ORBIT_COUPLING + TAMM_DANCOFF + &DONOR_STATES + AT_LIST 1 + DEFINE_EXCITED BY_INDEX + N_SEARCH 5 + STATE_TYPES 2p + &END DONOR_STATES &KERNEL - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &EXACT_EXCHANGE - OPERATOR COULOMB - &END EXACT_EXCHANGE + &EXACT_EXCHANGE + OPERATOR COULOMB + &END EXACT_EXCHANGE + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL &END KERNEL - &END XAS_TDP - + &XC + &HF + &END HF + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS &CELL diff --git a/tests/QS/regtest-xastdp/C2H2-PBE-ri_region.inp b/tests/QS/regtest-xastdp/C2H2-PBE-ri_region.inp index 344b4c5ce8..29488b2a23 100644 --- a/tests/QS/regtest-xastdp/C2H2-PBE-ri_region.inp +++ b/tests/QS/regtest-xastdp/C2H2-PBE-ri_region.inp @@ -1,64 +1,49 @@ &GLOBAL - PROJECT C2H2-PBE-ri_region PRINT_LEVEL LOW + PROJECT C2H2-PBE-ri_region RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME EMSL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - AUTO_BASIS RI_XAS MEDIUM - + AUTO_BASIS RI_XAS MEDIUM + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &POISSON PERIODIC NONE PSOLVER MT &END POISSON - &QS METHOD GAPW &END QS - + &XAS_TDP + DIPOLE_FORM LENGTH + GRID C 200 200 + N_EXCITED 12 + TAMM_DANCOFF + &DONOR_STATES + DEFINE_EXCITED BY_KIND + KIND_LIST C + LOCALIZE + N_SEARCH 2 + STATE_TYPES 1s + &END DONOR_STATES + &KERNEL + RI_REGION 3.0 + &XC_FUNCTIONAL + &GGA_C_PBE + &END GGA_C_PBE + &GGA_X_PBE + &END GGA_X_PBE + &END XC_FUNCTIONAL + &END KERNEL + &END XAS_TDP &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - - &XAS_TDP - &DONOR_STATES - DEFINE_EXCITED BY_KIND - KIND_LIST C - STATE_TYPES 1s - N_SEARCH 2 - LOCALIZE - &END DONOR_STATES - - TAMM_DANCOFF - DIPOLE_FORM LENGTH - GRID C 200 200 - N_EXCITED 12 - - &KERNEL - RI_REGION 3.0 - &XC_FUNCTIONAL - &GGA_X_PBE - &END GGA_X_PBE - &GGA_C_PBE - &END GGA_C_PBE - &END XC_FUNCTIONAL - &END KERNEL - - &END XAS_TDP - &END DFT &SUBSYS - &KIND C - BASIS_SET 6-31G* - POTENTIAL ALL - &END KIND - &KIND H - BASIS_SET 3-21G* - POTENTIAL ALL - &END KIND &CELL ABC 5.0 5.0 5.0 PERIODIC NONE @@ -69,6 +54,14 @@ C 0.000000 0.000000 -0.603250 H 0.000000 0.000000 -1.666650 &END COORD + &KIND C + BASIS_SET 6-31G* + POTENTIAL ALL + &END KIND + &KIND H + BASIS_SET 3-21G* + POTENTIAL ALL + &END KIND &TOPOLOGY &CENTER_COORDINATES &END CENTER_COORDINATES diff --git a/tests/QS/regtest-xastdp/CH3-PBE-uks.inp b/tests/QS/regtest-xastdp/CH3-PBE-uks.inp index d078c992b4..a18337589f 100644 --- a/tests/QS/regtest-xastdp/CH3-PBE-uks.inp +++ b/tests/QS/regtest-xastdp/CH3-PBE-uks.inp @@ -1,64 +1,48 @@ !Note: TDDFT is not meant to be applied to high spin ground state systems &GLOBAL - PROJECT CH3-PBE-uks PRINT_LEVEL LOW + PROJECT CH3-PBE-uks RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME EMSL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL AUTO_BASIS RI_XAS HUGE - - UKS + BASIS_SET_FILE_NAME EMSL_BASIS_SETS MULTIPLICITY 2 - + POTENTIAL_FILE_NAME POTENTIAL + UKS &POISSON PERIODIC NONE PSOLVER MT &END POISSON - &QS METHOD GAPW &END QS - + &XAS_TDP + DIPOLE_FORM LENGTH + EXCITATIONS OS_SPIN_CONS + GRID C 300 300 + N_EXCITED 12 + TAMM_DANCOFF + &DONOR_STATES + DEFINE_EXCITED BY_KIND + KIND_LIST C + N_SEARCH 1 + STATE_TYPES 1s + &END DONOR_STATES + &KERNEL + RI_RADIUS 3.0 + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END KERNEL + &END XAS_TDP &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC - - &XAS_TDP - &DONOR_STATES - DEFINE_EXCITED BY_KIND - KIND_LIST C - STATE_TYPES 1s - N_SEARCH 1 - &END DONOR_STATES - - TAMM_DANCOFF - DIPOLE_FORM LENGTH - GRID C 300 300 - EXCITATIONS OS_SPIN_CONS - N_EXCITED 12 - - &KERNEL - RI_RADIUS 3.0 - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END KERNEL - - &END XAS_TDP - &END DFT &SUBSYS - &KIND C - BASIS_SET 6-31G* - POTENTIAL ALL - &END KIND - &KIND H - BASIS_SET 6-31G* - POTENTIAL ALL - &END KIND &CELL ABC 5.0 5.0 5.0 PERIODIC NONE @@ -69,6 +53,14 @@ H -0.5 -0.6 -0.7 H 0.5 -0.5 0.5 &END COORD + &KIND C + BASIS_SET 6-31G* + POTENTIAL ALL + &END KIND + &KIND H + BASIS_SET 6-31G* + POTENTIAL ALL + &END KIND &TOPOLOGY &CENTER_COORDINATES &END CENTER_COORDINATES diff --git a/tests/QS/regtest-xastdp/CO-PBE0.inp b/tests/QS/regtest-xastdp/CO-PBE0.inp index 59449c7b12..77b0ef3fce 100644 --- a/tests/QS/regtest-xastdp/CO-PBE0.inp +++ b/tests/QS/regtest-xastdp/CO-PBE0.inp @@ -1,66 +1,61 @@ &GLOBAL - PROJECT CO-PBE0 PRINT_LEVEL LOW + PROJECT CO-PBE0 RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL &DFT + AUTO_BASIS RI_XAS SMALL BASIS_SET_FILE_NAME EMSL_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL - AUTO_BASIS RI_XAS SMALL - - &QS - METHOD GAPW - &END QS - &POISSON PERIODIC NONE PSOLVER MT - &END - - &XC - &XC_FUNCTIONAL - &GGA_C_PBE - &END GGA_C_PBE - &GGA_X_PBE - SCALE 0.75 - &END GGA_X_PBE - &END XC_FUNCTIONAL - &HF - FRACTION 0.25 - &END HF - &END XC - + &END POISSON + &QS + METHOD GAPW + &END QS &XAS_TDP - &DONOR_STATES - DEFINE_EXCITED BY_INDEX - ATOM_LIST 1 2 - STATE_TYPES 1s 1s - N_SEARCH 2 - &END DONOR_STATES - + DIPOLE_FORM LENGTH GRID C 60 120 GRID O 60 120 - DIPOLE_FORM LENGTH N_EXCITED 15 - + &DONOR_STATES + ATOM_LIST 1 2 + DEFINE_EXCITED BY_INDEX + N_SEARCH 2 + STATE_TYPES 1s 1s + &END DONOR_STATES &KERNEL - &XC_FUNCTIONAL - &GGA_C_PBE - &END GGA_C_PBE - &GGA_X_PBE - SCALE 0.75 - &END GGA_X_PBE - &END XC_FUNCTIONAL - &EXACT_EXCHANGE - FRACTION 0.25 - &END EXACT_EXCHANGE + &EXACT_EXCHANGE + FRACTION 0.25 + &END EXACT_EXCHANGE + &XC_FUNCTIONAL + &GGA_C_PBE + &END GGA_C_PBE + &GGA_X_PBE + SCALE 0.75 + &END GGA_X_PBE + &END XC_FUNCTIONAL &END KERNEL &END XAS_TDP + &XC + &HF + FRACTION 0.25 + &END HF + &XC_FUNCTIONAL + &GGA_C_PBE + &END GGA_C_PBE + &GGA_X_PBE + SCALE 0.75 + &END GGA_X_PBE + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS &CELL - ABC 6.0 6.0 6.0 + ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-xastdp/H2O-32-ot_solver.inp b/tests/QS/regtest-xastdp/H2O-32-ot_solver.inp index bb7a455935..1fd056ed9b 100644 --- a/tests/QS/regtest-xastdp/H2O-32-ot_solver.inp +++ b/tests/QS/regtest-xastdp/H2O-32-ot_solver.inp @@ -1,153 +1,146 @@ &GLOBAL - PROJECT H2O-32-ot_solver PRINT_LEVEL LOW + PROJECT H2O-32-ot_solver RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL &DFT + AUTO_BASIS RI_XAS MEDIUM BASIS_SET_FILE_NAME EMSL_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL - AUTO_BASIS RI_XAS MEDIUM - &QS METHOD GAPW &END QS - + &XAS_TDP + ENERGY_RANGE 5.0 + GRID O 80 120 + TAMM_DANCOFF + &DONOR_STATES + ATOM_LIST 1 4 + DEFINE_EXCITED BY_INDEX + LOCALIZE + N_SEARCH 32 + STATE_TYPES 1s 1s + &END DONOR_STATES + &KERNEL + &XC_FUNCTIONAL + &LDA_XC_TETER93 + &END LDA_XC_TETER93 + &END XC_FUNCTIONAL + &END KERNEL + &OT_SOLVER + EPS_ITER 1.0E-4 + MAX_ITER 100 + MINIMIZER DIIS + &END OT_SOLVER + &END XAS_TDP &XC &XC_FUNCTIONAL LDA &END XC_FUNCTIONAL &END XC - - &XAS_TDP - &DONOR_STATES - DEFINE_EXCITED BY_INDEX - ATOM_LIST 1 4 - STATE_TYPES 1s 1s - N_SEARCH 32 - LOCALIZE - &END DONOR_STATES - - TAMM_DANCOFF - GRID O 80 120 - ENERGY_RANGE 5.0 - - &OT_SOLVER - MAX_ITER 100 - EPS_ITER 1.0E-4 - MINIMIZER DIIS - &END OT_SOLVER - - &KERNEL - &XC_FUNCTIONAL - &LDA_XC_TETER93 - &END LDA_XC_TETER93 - &END XC_FUNCTIONAL - &END KERNEL - - &END XAS_TDP - &END DFT &SUBSYS &CELL ABC 9.8528 9.8528 9.8528 &END CELL &COORD - O 2.280398 9.146539 5.088696 - O 1.251703 2.406261 7.769908 - O 1.596302 6.920128 0.656695 - O 2.957518 3.771868 1.877387 - O 0.228972 5.884026 6.532308 - O 9.023431 6.119654 0.092451 - O 7.256289 8.493641 5.772041 - O 5.090422 9.467016 0.743177 - O 6.330888 7.363471 3.747750 - O 7.763819 8.349367 9.279457 - O 8.280798 3.837153 5.799282 - O 8.878250 2.025797 1.664102 - O 9.160372 0.285100 6.871004 - O 4.962043 4.134437 0.173376 - O 2.802896 8.690383 2.435952 - O 9.123223 3.549232 8.876721 - O 1.453702 1.402538 2.358278 - O 6.536550 1.146790 7.609732 - O 2.766709 0.881503 9.544263 - O 0.856426 2.075964 5.010625 - O 6.386036 1.918950 0.242690 - O 2.733023 4.452756 5.850203 - O 4.600039 9.254314 6.575944 - O 3.665373 6.210561 3.158420 - O 3.371648 6.925594 7.476036 - O 5.287920 3.270653 6.155080 - O 5.225237 6.959594 9.582991 - O 0.846293 5.595877 3.820630 - O 9.785620 8.164617 3.657879 - O 8.509982 4.430362 2.679946 - O 1.337625 8.580920 8.272484 - O 8.054437 9.221335 1.991376 - H 1.762019 9.820429 5.528454 - H 3.095987 9.107088 5.588186 - H 0.554129 2.982634 8.082024 - H 1.771257 2.954779 7.182181 - H 2.112148 6.126321 0.798136 - H 1.776389 7.463264 1.424030 - H 3.754249 3.824017 1.349436 - H 3.010580 4.524142 2.466878 - H 0.939475 5.243834 6.571945 - H 0.515723 6.520548 5.877445 - H 9.852960 6.490366 0.393593 - H 8.556008 6.860063 -0.294256 - H 7.886607 7.941321 6.234506 - H 7.793855 9.141028 5.315813 - H 4.467366 9.971162 0.219851 - H 5.758685 10.102795 0.998994 - H 6.652693 7.917443 3.036562 - H 6.711966 7.743594 4.539279 - H 7.751955 8.745180 10.150905 - H 7.829208 9.092212 8.679343 - H 8.312540 3.218330 6.528858 - H 8.508855 4.680699 6.189990 - H 9.742249 1.704975 1.922581 - H 8.799060 2.876412 2.095861 - H 9.505360 1.161677 6.701213 - H 9.920117 -0.219794 7.161006 - H 4.749903 4.186003 -0.758595 - H 5.248010 5.018415 0.403676 - H 3.576065 9.078451 2.026264 - H 2.720238 9.146974 3.273164 - H 9.085561 4.493058 9.031660 - H 9.215391 3.166305 9.749133 - H 1.999705 2.060411 1.927796 - H 1.824184 0.564565 2.081195 - H 7.430334 0.849764 7.438978 - H 6.576029 1.537017 8.482885 - H 2.415851 1.576460 8.987338 - H 2.276957 0.099537 9.289499 - H 1.160987 1.818023 4.140602 - H 0.350256 2.874437 4.860741 - H 5.768804 2.638450 0.375264 - H 7.221823 2.257514 0.563730 - H 3.260797 5.243390 5.962382 - H 3.347848 3.732214 5.988196 - H 5.328688 9.073059 5.982269 - H 5.007063 9.672150 7.334875 - H 4.566850 6.413356 3.408312 - H 3.273115 7.061666 2.963521 - H 3.878372 7.435003 6.843607 - H 3.884673 6.966316 8.283117 - H 5.918240 3.116802 5.451335 - H 5.355924 2.495093 6.711958 - H 5.071858 7.687254 10.185667 - H 6.106394 7.112302 9.241707 - H 1.637363 5.184910 4.169264 - H 0.427645 4.908936 3.301903 - H 9.971698 7.227076 3.709104 - H 10.647901 8.579244 3.629806 - H 8.046808 5.126383 2.213838 - H 7.995317 4.290074 3.474723 - H 1.872601 7.864672 7.930401 - H 0.837635 8.186808 8.987268 - H 8.314696 10.115534 2.212519 - H 8.687134 8.667252 2.448452 + O 2.280398 9.146539 5.088696 + O 1.251703 2.406261 7.769908 + O 1.596302 6.920128 0.656695 + O 2.957518 3.771868 1.877387 + O 0.228972 5.884026 6.532308 + O 9.023431 6.119654 0.092451 + O 7.256289 8.493641 5.772041 + O 5.090422 9.467016 0.743177 + O 6.330888 7.363471 3.747750 + O 7.763819 8.349367 9.279457 + O 8.280798 3.837153 5.799282 + O 8.878250 2.025797 1.664102 + O 9.160372 0.285100 6.871004 + O 4.962043 4.134437 0.173376 + O 2.802896 8.690383 2.435952 + O 9.123223 3.549232 8.876721 + O 1.453702 1.402538 2.358278 + O 6.536550 1.146790 7.609732 + O 2.766709 0.881503 9.544263 + O 0.856426 2.075964 5.010625 + O 6.386036 1.918950 0.242690 + O 2.733023 4.452756 5.850203 + O 4.600039 9.254314 6.575944 + O 3.665373 6.210561 3.158420 + O 3.371648 6.925594 7.476036 + O 5.287920 3.270653 6.155080 + O 5.225237 6.959594 9.582991 + O 0.846293 5.595877 3.820630 + O 9.785620 8.164617 3.657879 + O 8.509982 4.430362 2.679946 + O 1.337625 8.580920 8.272484 + O 8.054437 9.221335 1.991376 + H 1.762019 9.820429 5.528454 + H 3.095987 9.107088 5.588186 + H 0.554129 2.982634 8.082024 + H 1.771257 2.954779 7.182181 + H 2.112148 6.126321 0.798136 + H 1.776389 7.463264 1.424030 + H 3.754249 3.824017 1.349436 + H 3.010580 4.524142 2.466878 + H 0.939475 5.243834 6.571945 + H 0.515723 6.520548 5.877445 + H 9.852960 6.490366 0.393593 + H 8.556008 6.860063 -0.294256 + H 7.886607 7.941321 6.234506 + H 7.793855 9.141028 5.315813 + H 4.467366 9.971162 0.219851 + H 5.758685 10.102795 0.998994 + H 6.652693 7.917443 3.036562 + H 6.711966 7.743594 4.539279 + H 7.751955 8.745180 10.150905 + H 7.829208 9.092212 8.679343 + H 8.312540 3.218330 6.528858 + H 8.508855 4.680699 6.189990 + H 9.742249 1.704975 1.922581 + H 8.799060 2.876412 2.095861 + H 9.505360 1.161677 6.701213 + H 9.920117 -0.219794 7.161006 + H 4.749903 4.186003 -0.758595 + H 5.248010 5.018415 0.403676 + H 3.576065 9.078451 2.026264 + H 2.720238 9.146974 3.273164 + H 9.085561 4.493058 9.031660 + H 9.215391 3.166305 9.749133 + H 1.999705 2.060411 1.927796 + H 1.824184 0.564565 2.081195 + H 7.430334 0.849764 7.438978 + H 6.576029 1.537017 8.482885 + H 2.415851 1.576460 8.987338 + H 2.276957 0.099537 9.289499 + H 1.160987 1.818023 4.140602 + H 0.350256 2.874437 4.860741 + H 5.768804 2.638450 0.375264 + H 7.221823 2.257514 0.563730 + H 3.260797 5.243390 5.962382 + H 3.347848 3.732214 5.988196 + H 5.328688 9.073059 5.982269 + H 5.007063 9.672150 7.334875 + H 4.566850 6.413356 3.408312 + H 3.273115 7.061666 2.963521 + H 3.878372 7.435003 6.843607 + H 3.884673 6.966316 8.283117 + H 5.918240 3.116802 5.451335 + H 5.355924 2.495093 6.711958 + H 5.071858 7.687254 10.185667 + H 6.106394 7.112302 9.241707 + H 1.637363 5.184910 4.169264 + H 0.427645 4.908936 3.301903 + H 9.971698 7.227076 3.709104 + H 10.647901 8.579244 3.629806 + H 8.046808 5.126383 2.213838 + H 7.995317 4.290074 3.474723 + H 1.872601 7.864672 7.930401 + H 0.837635 8.186808 8.987268 + H 8.314696 10.115534 2.212519 + H 8.687134 8.667252 2.448452 &END COORD &KIND H BASIS_SET 3-21G* diff --git a/tests/QS/regtest-xastdp/H2O-B3LYP-full-restart.inp b/tests/QS/regtest-xastdp/H2O-B3LYP-full-restart.inp index 2579b260a6..2f392df261 100644 --- a/tests/QS/regtest-xastdp/H2O-B3LYP-full-restart.inp +++ b/tests/QS/regtest-xastdp/H2O-B3LYP-full-restart.inp @@ -1,19 +1,18 @@ &GLOBAL - PROJECT H2O-B3LYP-full-restart PRINT_LEVEL LOW + PROJECT H2O-B3LYP-full-restart RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME EMSL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - AUTO_BASIS RI_XAS MEDIUM - + AUTO_BASIS RI_XAS MEDIUM + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &POISSON PERIODIC NONE PSOLVER MT &END POISSON - &QS METHOD GAPW &END QS @@ -21,34 +20,23 @@ IGNORE_CONVERGENCE_FAILURE MAX_SCF 1 &END SCF + &XAS_TDP + RESTART_FROM_FILE H2O-B3LYP-full-xasat1_1s_singlet.rst + &PRINT + &CUBES + CUBES_LIST 1 + &END CUBES + &PDOS + COMPONENTS + &END PDOS + &END PRINT + &END XAS_TDP &XC &XC_FUNCTIONAL LDA &END XC_FUNCTIONAL &END XC - - &XAS_TDP - RESTART_FROM_FILE H2O-B3LYP-full-xasat1_1s_singlet.rst - - &PRINT - &PDOS - COMPONENTS - &END PDOS - &CUBES - CUBES_LIST 1 - &END CUBES - &END PRINT - &END XAS_TDP - &END DFT &SUBSYS - &KIND O - BASIS_SET Ahlrichs-def2-SVP - POTENTIAL ALL - &END KIND - &KIND H - BASIS_SET Ahlrichs-def2-SVP - POTENTIAL ALL - &END KIND &CELL ABC 5.0 5.0 5.0 PERIODIC NONE @@ -58,6 +46,14 @@ H 0.00000 0.75545 -0.47116 H 0.00000 -0.75545 -0.47116 &END COORD + &KIND O + BASIS_SET Ahlrichs-def2-SVP + POTENTIAL ALL + &END KIND + &KIND H + BASIS_SET Ahlrichs-def2-SVP + POTENTIAL ALL + &END KIND &TOPOLOGY &CENTER_COORDINATES &END CENTER_COORDINATES diff --git a/tests/QS/regtest-xastdp/H2O-B3LYP-full.inp b/tests/QS/regtest-xastdp/H2O-B3LYP-full.inp index 3e92b9cc57..15db932c1b 100644 --- a/tests/QS/regtest-xastdp/H2O-B3LYP-full.inp +++ b/tests/QS/regtest-xastdp/H2O-B3LYP-full.inp @@ -1,74 +1,59 @@ &GLOBAL - PROJECT H2O-B3LYP-full PRINT_LEVEL LOW + PROJECT H2O-B3LYP-full RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME EMSL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - AUTO_BASIS RI_XAS MEDIUM - + AUTO_BASIS RI_XAS MEDIUM + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL &POISSON PERIODIC NONE PSOLVER MT &END POISSON - &QS METHOD GAPW &END QS - - &XC - &XC_FUNCTIONAL - &HYB_GGA_XC_B3LYP5 - &END HYB_GGA_XC_B3LYP5 - &END XC_FUNCTIONAL - &HF - FRACTION 0.2 - &END HF - &END XC - &XAS_TDP - &DONOR_STATES - DEFINE_EXCITED BY_KIND - KIND_LIST O - STATE_TYPES 1s - N_SEARCH 1 - &END DONOR_STATES - - TAMM_DANCOFF .FALSE. DIPOLE_FORM LENGTH GRID O 150 150 - + TAMM_DANCOFF .FALSE. + &DONOR_STATES + DEFINE_EXCITED BY_KIND + KIND_LIST O + N_SEARCH 1 + STATE_TYPES 1s + &END DONOR_STATES &KERNEL - &XC_FUNCTIONAL - &HYB_GGA_XC_B3LYP5 - &END HYB_GGA_XC_B3LYP5 - &END XC_FUNCTIONAL - &EXACT_EXCHANGE - FRACTION 0.2 - &END EXACT_EXCHANGE + &EXACT_EXCHANGE + FRACTION 0.2 + &END EXACT_EXCHANGE + &XC_FUNCTIONAL + &HYB_GGA_XC_B3LYP5 + &END HYB_GGA_XC_B3LYP5 + &END XC_FUNCTIONAL &END KERNEL - &PRINT - &RESTART_WFN - EXCITED_STATE_INDEX 1 - &END RESTART_WFN - &RESTART - &END RESTART + &RESTART + &END RESTART + &RESTART_WFN + EXCITED_STATE_INDEX 1 + &END RESTART_WFN &END PRINT &END XAS_TDP - + &XC + &HF + FRACTION 0.2 + &END HF + &XC_FUNCTIONAL + &HYB_GGA_XC_B3LYP5 + &END HYB_GGA_XC_B3LYP5 + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS - &KIND O - BASIS_SET Ahlrichs-def2-SVP - POTENTIAL ALL - &END KIND - &KIND H - BASIS_SET Ahlrichs-def2-SVP - POTENTIAL ALL - &END KIND &CELL ABC 5.0 5.0 5.0 PERIODIC NONE @@ -78,6 +63,14 @@ H 0.00000 0.75545 -0.47116 H 0.00000 -0.75545 -0.47116 &END COORD + &KIND O + BASIS_SET Ahlrichs-def2-SVP + POTENTIAL ALL + &END KIND + &KIND H + BASIS_SET Ahlrichs-def2-SVP + POTENTIAL ALL + &END KIND &TOPOLOGY &CENTER_COORDINATES &END CENTER_COORDINATES diff --git a/tests/QS/regtest-xastdp/H2O-projection-mo-emd.inp b/tests/QS/regtest-xastdp/H2O-projection-mo-emd.inp index b66ab99dce..8f85767a67 100644 --- a/tests/QS/regtest-xastdp/H2O-projection-mo-emd.inp +++ b/tests/QS/regtest-xastdp/H2O-projection-mo-emd.inp @@ -1,5 +1,19 @@ -#CPQA DEPENDS wfn_mix_0.inp +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-projection-mo + RUN_TYPE EHRENFEST_DYN +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP [fs] 0.0005 + &END MD +&END MOTION + +#CPQA DEPENDS wfn_mix_0.inp &FORCE_EVAL METHOD Quickstep &DFT @@ -7,209 +21,201 @@ BASIS_SET_FILE_NAME EMSL_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL UKS - &REAL_TIME_PROPAGATION - MAX_ITER 10 - MAT_EXP TAYLOR - EPS_ITER 1.0E-9 - INITIAL_WFN SCF_WFN - &PRINT - &PROJECTION_MO - REFERENCE_TYPE SCF - REF_MO_INDEX -1 - REF_MO_SPIN 1 - SUM_ON_ALL_REF .FALSE. - TD_MO_INDEX -1 - TD_MO_SPIN 1 - SUM_ON_ALL_TD .TRUE. - &PRINT - &EACH - MD 1 - &END EACH - &END PRINT - &END PROJECTION_MO - &PROJECTION_MO - REFERENCE_TYPE SCF - REF_MO_INDEX -1 - REF_MO_SPIN 2 - SUM_ON_ALL_REF .TRUE. - TD_MO_INDEX -1 - TD_MO_SPIN 1 - SUM_ON_ALL_TD .FALSE. - &PRINT - &EACH - MD 1 - &END EACH - &END PRINT - &END PROJECTION_MO - &PROJECTION_MO - REFERENCE_TYPE SCF - REF_MO_INDEX -1 - REF_MO_SPIN 1 - SUM_ON_ALL_REF .TRUE. - TD_MO_INDEX -1 - TD_MO_SPIN 2 - SUM_ON_ALL_TD .TRUE. - &PRINT - &EACH - MD 1 - &END EACH - &END PRINT - &END PROJECTION_MO - &PROJECTION_MO - REFERENCE_TYPE SCF - &PRINT - &EACH - MD 1 - &END EACH - &END PRINT - &END PROJECTION_MO - &PROJECTION_MO - REFERENCE_TYPE SCF - REF_MO_FILE_NAME H2O-projection-mo-RESTART.wfn - &PRINT - &EACH - MD 1 - &END EACH - &END PRINT - &END PROJECTION_MO - &PROJECTION_MO - REFERENCE_TYPE XAS_TDP - REF_MO_FILE_NAME H2O-B3LYP-full-xasat1_1s_singlet_idx1-1.wfn - TD_MO_INDEX -1 - TD_MO_SPIN 1 - SUM_ON_ALL_TD .TRUE. - &PRINT - &EACH - MD 1 - &END EACH - &END PRINT - &END PROJECTION_MO - &PROJECTION_MO - REFERENCE_TYPE SCF - &PRINT - &EACH - MD 1 - &END EACH - &END PRINT - &END PROJECTION_MO - ! PROPAGATE_REF .TRUE. - &PROJECTION_MO - REFERENCE_TYPE SCF - PROPAGATE_REF .TRUE. - REF_MO_INDEX -1 - REF_MO_SPIN 1 - SUM_ON_ALL_REF .FALSE. - TD_MO_INDEX -1 - TD_MO_SPIN 1 - SUM_ON_ALL_TD .TRUE. - &PRINT - &EACH - MD 1 - &END EACH - &END PRINT - &END PROJECTION_MO - &PROJECTION_MO - REFERENCE_TYPE SCF - PROPAGATE_REF .TRUE. - REF_MO_INDEX -1 - REF_MO_SPIN 2 - SUM_ON_ALL_REF .TRUE. - TD_MO_INDEX -1 - TD_MO_SPIN 1 - SUM_ON_ALL_TD .FALSE. - &PRINT - &EACH - MD 1 - &END EACH - &END PRINT - &END PROJECTION_MO - &PROJECTION_MO - REFERENCE_TYPE SCF - PROPAGATE_REF .TRUE. - REF_MO_INDEX -1 - REF_MO_SPIN 1 - SUM_ON_ALL_REF .TRUE. - TD_MO_INDEX -1 - TD_MO_SPIN 2 - SUM_ON_ALL_TD .TRUE. - &PRINT - &EACH - MD 1 - &END EACH - &END PRINT - &END PROJECTION_MO - &PROJECTION_MO - REFERENCE_TYPE SCF - PROPAGATE_REF .TRUE. - &PRINT - &EACH - MD 1 - &END EACH - &END PRINT - &END PROJECTION_MO - &PROJECTION_MO - REFERENCE_TYPE SCF - PROPAGATE_REF .TRUE. - REF_MO_FILE_NAME H2O-projection-mo-RESTART.wfn - &PRINT - &EACH - MD 1 - &END EACH - &END PRINT - &END PROJECTION_MO - &PROJECTION_MO - REFERENCE_TYPE XAS_TDP - REF_MO_FILE_NAME H2O-B3LYP-full-xasat1_1s_singlet_idx1-1.wfn - PROPAGATE_REF .TRUE. - TD_MO_INDEX -1 - TD_MO_SPIN 1 - SUM_ON_ALL_TD .TRUE. - &PRINT - &EACH - MD 1 - &END EACH - &END PRINT - &END PROJECTION_MO - &PROJECTION_MO - REFERENCE_TYPE SCF - PROPAGATE_REF .TRUE. - &PRINT - &EACH - MD 1 - &END EACH - &END PRINT - &END PROJECTION_MO - &END PRINT - &END REAL_TIME_PROPAGATION &POISSON PERIODIC NONE PSOLVER MT &END POISSON - &SCF - ADDED_MOS 1 - &END SCF &QS METHOD GAPW &END QS + &REAL_TIME_PROPAGATION + EPS_ITER 1.0E-9 + INITIAL_WFN SCF_WFN + MAT_EXP TAYLOR + MAX_ITER 10 + &PRINT + &PROJECTION_MO + REFERENCE_TYPE SCF + REF_MO_INDEX -1 + REF_MO_SPIN 1 + SUM_ON_ALL_REF .FALSE. + SUM_ON_ALL_TD .TRUE. + TD_MO_INDEX -1 + TD_MO_SPIN 1 + &PRINT + &EACH + MD 1 + &END EACH + &END PRINT + &END PROJECTION_MO + &PROJECTION_MO + REFERENCE_TYPE SCF + REF_MO_INDEX -1 + REF_MO_SPIN 2 + SUM_ON_ALL_REF .TRUE. + SUM_ON_ALL_TD .FALSE. + TD_MO_INDEX -1 + TD_MO_SPIN 1 + &PRINT + &EACH + MD 1 + &END EACH + &END PRINT + &END PROJECTION_MO + &PROJECTION_MO + REFERENCE_TYPE SCF + REF_MO_INDEX -1 + REF_MO_SPIN 1 + SUM_ON_ALL_REF .TRUE. + SUM_ON_ALL_TD .TRUE. + TD_MO_INDEX -1 + TD_MO_SPIN 2 + &PRINT + &EACH + MD 1 + &END EACH + &END PRINT + &END PROJECTION_MO + &PROJECTION_MO + REFERENCE_TYPE SCF + &PRINT + &EACH + MD 1 + &END EACH + &END PRINT + &END PROJECTION_MO + &PROJECTION_MO + REFERENCE_TYPE SCF + REF_MO_FILE_NAME H2O-projection-mo-RESTART.wfn + &PRINT + &EACH + MD 1 + &END EACH + &END PRINT + &END PROJECTION_MO + &PROJECTION_MO + REFERENCE_TYPE XAS_TDP + REF_MO_FILE_NAME H2O-B3LYP-full-xasat1_1s_singlet_idx1-1.wfn + SUM_ON_ALL_TD .TRUE. + TD_MO_INDEX -1 + TD_MO_SPIN 1 + &PRINT + &EACH + MD 1 + &END EACH + &END PRINT + &END PROJECTION_MO + &PROJECTION_MO + REFERENCE_TYPE SCF + &PRINT + &EACH + MD 1 + &END EACH + &END PRINT + &END PROJECTION_MO + ! PROPAGATE_REF .TRUE. + &PROJECTION_MO + PROPAGATE_REF .TRUE. + REFERENCE_TYPE SCF + REF_MO_INDEX -1 + REF_MO_SPIN 1 + SUM_ON_ALL_REF .FALSE. + SUM_ON_ALL_TD .TRUE. + TD_MO_INDEX -1 + TD_MO_SPIN 1 + &PRINT + &EACH + MD 1 + &END EACH + &END PRINT + &END PROJECTION_MO + &PROJECTION_MO + PROPAGATE_REF .TRUE. + REFERENCE_TYPE SCF + REF_MO_INDEX -1 + REF_MO_SPIN 2 + SUM_ON_ALL_REF .TRUE. + SUM_ON_ALL_TD .FALSE. + TD_MO_INDEX -1 + TD_MO_SPIN 1 + &PRINT + &EACH + MD 1 + &END EACH + &END PRINT + &END PROJECTION_MO + &PROJECTION_MO + PROPAGATE_REF .TRUE. + REFERENCE_TYPE SCF + REF_MO_INDEX -1 + REF_MO_SPIN 1 + SUM_ON_ALL_REF .TRUE. + SUM_ON_ALL_TD .TRUE. + TD_MO_INDEX -1 + TD_MO_SPIN 2 + &PRINT + &EACH + MD 1 + &END EACH + &END PRINT + &END PROJECTION_MO + &PROJECTION_MO + PROPAGATE_REF .TRUE. + REFERENCE_TYPE SCF + &PRINT + &EACH + MD 1 + &END EACH + &END PRINT + &END PROJECTION_MO + &PROJECTION_MO + PROPAGATE_REF .TRUE. + REFERENCE_TYPE SCF + REF_MO_FILE_NAME H2O-projection-mo-RESTART.wfn + &PRINT + &EACH + MD 1 + &END EACH + &END PRINT + &END PROJECTION_MO + &PROJECTION_MO + PROPAGATE_REF .TRUE. + REFERENCE_TYPE XAS_TDP + REF_MO_FILE_NAME H2O-B3LYP-full-xasat1_1s_singlet_idx1-1.wfn + SUM_ON_ALL_TD .TRUE. + TD_MO_INDEX -1 + TD_MO_SPIN 1 + &PRINT + &EACH + MD 1 + &END EACH + &END PRINT + &END PROJECTION_MO + &PROJECTION_MO + PROPAGATE_REF .TRUE. + REFERENCE_TYPE SCF + &PRINT + &EACH + MD 1 + &END EACH + &END PRINT + &END PROJECTION_MO + &END PRINT + &END REAL_TIME_PROPAGATION + &SCF + ADDED_MOS 1 + &END SCF &XC - &XC_FUNCTIONAL - &HYB_GGA_XC_B3LYP5 - &END HYB_GGA_XC_B3LYP5 - &END XC_FUNCTIONAL &HF - FRACTION 0.2 + FRACTION 0.2 &END HF + &XC_FUNCTIONAL + &HYB_GGA_XC_B3LYP5 + &END HYB_GGA_XC_B3LYP5 + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS - &KIND O - BASIS_SET Ahlrichs-def2-SVP - POTENTIAL ALL - &END KIND - &KIND H - BASIS_SET Ahlrichs-def2-SVP - POTENTIAL ALL - &END KIND &CELL ABC 5.0 5.0 5.0 PERIODIC NONE @@ -219,22 +225,17 @@ H 0.00000 0.75545 -0.47116 H 0.00000 -0.75545 -0.47116 &END COORD + &KIND O + BASIS_SET Ahlrichs-def2-SVP + POTENTIAL ALL + &END KIND + &KIND H + BASIS_SET Ahlrichs-def2-SVP + POTENTIAL ALL + &END KIND &TOPOLOGY &CENTER_COORDINATES &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-projection-mo - RUN_TYPE EHRENFEST_DYN - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP [fs] 0.0005 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-xastdp/H2O-projection-mo.inp b/tests/QS/regtest-xastdp/H2O-projection-mo.inp index 7124e80421..79d88a7cb0 100644 --- a/tests/QS/regtest-xastdp/H2O-projection-mo.inp +++ b/tests/QS/regtest-xastdp/H2O-projection-mo.inp @@ -1,5 +1,19 @@ -#CPQA DEPENDS wfn_mix_0.inp +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-projection-mo + RUN_TYPE RT_PROPAGATION +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TEMPERATURE 300.0 + TIMESTEP [fs] 0.0005 + &END MD +&END MOTION + +#CPQA DEPENDS wfn_mix_0.inp &FORCE_EVAL METHOD Quickstep &DFT @@ -7,188 +21,180 @@ BASIS_SET_FILE_NAME EMSL_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL UKS - &REAL_TIME_PROPAGATION - MAX_ITER 10 - MAT_EXP TAYLOR - EPS_ITER 1.0E-9 - INITIAL_WFN SCF_WFN - &PRINT - &PROJECTION_MO - REFERENCE_TYPE SCF - REF_MO_INDEX 4 5 - REF_MO_SPIN 1 - SUM_ON_ALL_REF .FALSE. - TD_MO_INDEX 4 5 - TD_MO_SPIN 1 - SUM_ON_ALL_TD .FALSE. - &PRINT - &EACH - MD 1 - &END EACH - &END PRINT - &END PROJECTION_MO - &PROJECTION_MO - REFERENCE_TYPE SCF - REF_MO_INDEX 4 5 - REF_MO_SPIN 2 - SUM_ON_ALL_REF .FALSE. - TD_MO_INDEX 4 5 - TD_MO_SPIN 1 - SUM_ON_ALL_TD .FALSE. - &PRINT - &EACH - MD 1 - &END EACH - &END PRINT - &END PROJECTION_MO - &PROJECTION_MO - REFERENCE_TYPE SCF - REF_MO_INDEX 4 5 - REF_MO_SPIN 1 - SUM_ON_ALL_REF .FALSE. - TD_MO_INDEX 4 5 - TD_MO_SPIN 2 - SUM_ON_ALL_TD .FALSE. - &PRINT - &EACH - MD 2 - &END EACH - &END PRINT - &END PROJECTION_MO - &PROJECTION_MO - REFERENCE_TYPE SCF - REF_MO_INDEX 4 5 6 - REF_MO_SPIN 2 - SUM_ON_ALL_REF .FALSE. - TD_MO_INDEX 4 5 6 - TD_MO_SPIN 2 - SUM_ON_ALL_TD .FALSE. - &PRINT - &EACH - MD 1 - &END EACH - &END PRINT - &END PROJECTION_MO - &PROJECTION_MO - REFERENCE_TYPE SCF - REF_MO_INDEX -1 - REF_MO_SPIN 1 - SUM_ON_ALL_REF .FALSE. - TD_MO_INDEX -1 - TD_MO_SPIN 1 - SUM_ON_ALL_TD .TRUE. - &PRINT - &EACH - MD 1 - &END EACH - &END PRINT - &END PROJECTION_MO - &PROJECTION_MO - REFERENCE_TYPE SCF - REF_MO_INDEX -1 - REF_MO_SPIN 2 - SUM_ON_ALL_REF .TRUE. - TD_MO_INDEX -1 - TD_MO_SPIN 1 - SUM_ON_ALL_TD .FALSE. - &PRINT - &EACH - MD 1 - &END EACH - &END PRINT - &END PROJECTION_MO - &PROJECTION_MO - REFERENCE_TYPE SCF - REF_MO_INDEX -1 - REF_MO_SPIN 1 - SUM_ON_ALL_REF .TRUE. - TD_MO_INDEX -1 - TD_MO_SPIN 2 - SUM_ON_ALL_TD .TRUE. - &PRINT - &EACH - MD 1 - &END EACH - &END PRINT - &END PROJECTION_MO - &PROJECTION_MO - REFERENCE_TYPE SCF - &PRINT - &EACH - MD 1 - &END EACH - &END PRINT - &END PROJECTION_MO - &PROJECTION_MO - REFERENCE_TYPE SCF - REF_MO_FILE_NAME H2O-projection-mo-RESTART.wfn - &PRINT - &EACH - MD 1 - &END EACH - &END PRINT - &END PROJECTION_MO - &PROJECTION_MO - REFERENCE_TYPE XAS_TDP - REF_MO_FILE_NAME H2O-B3LYP-full-xasat1_1s_singlet_idx1-1.wfn - TD_MO_INDEX -1 - TD_MO_SPIN 1 - SUM_ON_ALL_TD .TRUE. - &PRINT - &EACH - MD 1 - &END EACH - &END PRINT - &END PROJECTION_MO - &PROJECTION_MO - REFERENCE_TYPE SCF - &PRINT - &EACH - MD 1 - &END EACH - &END PRINT - &END PROJECTION_MO - &PROJECTION_MO - REFERENCE_TYPE SCF - PROPAGATE_REF .TRUE. ! Should do nothing for RTP - REF_MO_FILE_NAME H2O-projection-mo-RESTART.wfn - &PRINT - &EACH - MD 1 - &END EACH - &END PRINT - &END PROJECTION_MO - &END PRINT - &END REAL_TIME_PROPAGATION &POISSON PERIODIC NONE PSOLVER MT &END POISSON - &SCF - ADDED_MOS 1 - &END SCF &QS METHOD GAPW &END QS + &REAL_TIME_PROPAGATION + EPS_ITER 1.0E-9 + INITIAL_WFN SCF_WFN + MAT_EXP TAYLOR + MAX_ITER 10 + &PRINT + &PROJECTION_MO + REFERENCE_TYPE SCF + REF_MO_INDEX 4 5 + REF_MO_SPIN 1 + SUM_ON_ALL_REF .FALSE. + SUM_ON_ALL_TD .FALSE. + TD_MO_INDEX 4 5 + TD_MO_SPIN 1 + &PRINT + &EACH + MD 1 + &END EACH + &END PRINT + &END PROJECTION_MO + &PROJECTION_MO + REFERENCE_TYPE SCF + REF_MO_INDEX 4 5 + REF_MO_SPIN 2 + SUM_ON_ALL_REF .FALSE. + SUM_ON_ALL_TD .FALSE. + TD_MO_INDEX 4 5 + TD_MO_SPIN 1 + &PRINT + &EACH + MD 1 + &END EACH + &END PRINT + &END PROJECTION_MO + &PROJECTION_MO + REFERENCE_TYPE SCF + REF_MO_INDEX 4 5 + REF_MO_SPIN 1 + SUM_ON_ALL_REF .FALSE. + SUM_ON_ALL_TD .FALSE. + TD_MO_INDEX 4 5 + TD_MO_SPIN 2 + &PRINT + &EACH + MD 2 + &END EACH + &END PRINT + &END PROJECTION_MO + &PROJECTION_MO + REFERENCE_TYPE SCF + REF_MO_INDEX 4 5 6 + REF_MO_SPIN 2 + SUM_ON_ALL_REF .FALSE. + SUM_ON_ALL_TD .FALSE. + TD_MO_INDEX 4 5 6 + TD_MO_SPIN 2 + &PRINT + &EACH + MD 1 + &END EACH + &END PRINT + &END PROJECTION_MO + &PROJECTION_MO + REFERENCE_TYPE SCF + REF_MO_INDEX -1 + REF_MO_SPIN 1 + SUM_ON_ALL_REF .FALSE. + SUM_ON_ALL_TD .TRUE. + TD_MO_INDEX -1 + TD_MO_SPIN 1 + &PRINT + &EACH + MD 1 + &END EACH + &END PRINT + &END PROJECTION_MO + &PROJECTION_MO + REFERENCE_TYPE SCF + REF_MO_INDEX -1 + REF_MO_SPIN 2 + SUM_ON_ALL_REF .TRUE. + SUM_ON_ALL_TD .FALSE. + TD_MO_INDEX -1 + TD_MO_SPIN 1 + &PRINT + &EACH + MD 1 + &END EACH + &END PRINT + &END PROJECTION_MO + &PROJECTION_MO + REFERENCE_TYPE SCF + REF_MO_INDEX -1 + REF_MO_SPIN 1 + SUM_ON_ALL_REF .TRUE. + SUM_ON_ALL_TD .TRUE. + TD_MO_INDEX -1 + TD_MO_SPIN 2 + &PRINT + &EACH + MD 1 + &END EACH + &END PRINT + &END PROJECTION_MO + &PROJECTION_MO + REFERENCE_TYPE SCF + &PRINT + &EACH + MD 1 + &END EACH + &END PRINT + &END PROJECTION_MO + &PROJECTION_MO + REFERENCE_TYPE SCF + REF_MO_FILE_NAME H2O-projection-mo-RESTART.wfn + &PRINT + &EACH + MD 1 + &END EACH + &END PRINT + &END PROJECTION_MO + &PROJECTION_MO + REFERENCE_TYPE XAS_TDP + REF_MO_FILE_NAME H2O-B3LYP-full-xasat1_1s_singlet_idx1-1.wfn + SUM_ON_ALL_TD .TRUE. + TD_MO_INDEX -1 + TD_MO_SPIN 1 + &PRINT + &EACH + MD 1 + &END EACH + &END PRINT + &END PROJECTION_MO + &PROJECTION_MO + REFERENCE_TYPE SCF + &PRINT + &EACH + MD 1 + &END EACH + &END PRINT + &END PROJECTION_MO + &PROJECTION_MO + PROPAGATE_REF .TRUE. ! Should do nothing for RTP + REFERENCE_TYPE SCF + REF_MO_FILE_NAME H2O-projection-mo-RESTART.wfn + &PRINT + &EACH + MD 1 + &END EACH + &END PRINT + &END PROJECTION_MO + &END PRINT + &END REAL_TIME_PROPAGATION + &SCF + ADDED_MOS 1 + &END SCF &XC - &XC_FUNCTIONAL - &HYB_GGA_XC_B3LYP5 - &END HYB_GGA_XC_B3LYP5 - &END XC_FUNCTIONAL &HF - FRACTION 0.2 + FRACTION 0.2 &END HF + &XC_FUNCTIONAL + &HYB_GGA_XC_B3LYP5 + &END HYB_GGA_XC_B3LYP5 + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS - &KIND O - BASIS_SET Ahlrichs-def2-SVP - POTENTIAL ALL - &END KIND - &KIND H - BASIS_SET Ahlrichs-def2-SVP - POTENTIAL ALL - &END KIND &CELL ABC 5.0 5.0 5.0 PERIODIC NONE @@ -198,22 +204,17 @@ H 0.00000 0.75545 -0.47116 H 0.00000 -0.75545 -0.47116 &END COORD + &KIND O + BASIS_SET Ahlrichs-def2-SVP + POTENTIAL ALL + &END KIND + &KIND H + BASIS_SET Ahlrichs-def2-SVP + POTENTIAL ALL + &END KIND &TOPOLOGY &CENTER_COORDINATES &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-projection-mo - RUN_TYPE RT_PROPAGATION - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 2 - TIMESTEP [fs] 0.0005 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/regtest-xastdp/He-LDA-extRI_XAS.inp b/tests/QS/regtest-xastdp/He-LDA-extRI_XAS.inp index f07b585379..ee8b0435b8 100644 --- a/tests/QS/regtest-xastdp/He-LDA-extRI_XAS.inp +++ b/tests/QS/regtest-xastdp/He-LDA-extRI_XAS.inp @@ -1,49 +1,42 @@ &GLOBAL - PROJECT He-LDA-extRI_XAS PRINT_LEVEL LOW + PROJECT He-LDA-extRI_XAS RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_def2_QZVP_RI_ALL POTENTIAL_FILE_NAME POTENTIAL - - &QS - METHOD GAPW - &END QS - &POISSON PERIODIC NONE PSOLVER MT - &END - + &END POISSON + &QS + METHOD GAPW + &END QS + &XAS_TDP + GRID He 150 250 + N_EXCITED 10 + TAMM_DANCOFF + &DONOR_STATES + AT_LIST 1 + DEFINE_EXCITED BY_INDEX + N_SEARCH 1 + STATE_TYPES 1s + &END DONOR_STATES + &KERNEL + &XC_FUNCTIONAL + &LDA_XC_TETER93 + &END LDA_XC_TETER93 + &END XC_FUNCTIONAL + &END KERNEL + &END XAS_TDP &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - - &XAS_TDP - &DONOR_STATES - DEFINE_EXCITED BY_INDEX - AT_LIST 1 - STATE_TYPES 1s - N_SEARCH 1 - &END DONOR_STATES - - TAMM_DANCOFF - GRID He 150 250 - N_EXCITED 10 - - &KERNEL - &XC_FUNCTIONAL - &LDA_XC_TETER93 - &END LDA_XC_TETER93 - &END XC_FUNCTIONAL - &END KERNEL - - &END XAS_TDP - &END DFT &SUBSYS &CELL diff --git a/tests/QS/regtest-xastdp/Ne-LDA-e_range.inp b/tests/QS/regtest-xastdp/Ne-LDA-e_range.inp index e6b807c4f7..a8edc82702 100644 --- a/tests/QS/regtest-xastdp/Ne-LDA-e_range.inp +++ b/tests/QS/regtest-xastdp/Ne-LDA-e_range.inp @@ -1,50 +1,43 @@ &GLOBAL - PROJECT Ne-LDA-e_range PRINT_LEVEL LOW + PROJECT Ne-LDA-e_range RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT + AUTO_BASIS RI_XAS MEDIUM BASIS_SET_FILE_NAME EMSL_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL - AUTO_BASIS RI_XAS MEDIUM - - &QS - METHOD GAPW - &END QS - &POISSON PERIODIC NONE PSOLVER MT - &END - + &END POISSON + &QS + METHOD GAPW + &END QS + &XAS_TDP + ENERGY_RANGE 40.0 + GRID Ne 150 150 + TAMM_DANCOFF + &DONOR_STATES + AT_LIST 1 + DEFINE_EXCITED BY_INDEX + N_SEARCH 1 + STATE_TYPES 1s + &END DONOR_STATES + &KERNEL + &XC_FUNCTIONAL + &LDA_XC_TETER93 + &END LDA_XC_TETER93 + &END XC_FUNCTIONAL + &END KERNEL + &END XAS_TDP &XC &XC_FUNCTIONAL LDA &END XC_FUNCTIONAL &END XC - - &XAS_TDP - &DONOR_STATES - DEFINE_EXCITED BY_INDEX - AT_LIST 1 - STATE_TYPES 1s - N_SEARCH 1 - &END DONOR_STATES - - TAMM_DANCOFF - GRID Ne 150 150 - ENERGY_RANGE 40.0 - - &KERNEL - &XC_FUNCTIONAL - &LDA_XC_TETER93 - &END LDA_XC_TETER93 - &END XC_FUNCTIONAL - &END KERNEL - - &END XAS_TDP - &END DFT &SUBSYS &CELL diff --git a/tests/QS/regtest-xastdp/Ne-pbc-shortrange-ovlp_metric.inp b/tests/QS/regtest-xastdp/Ne-pbc-shortrange-ovlp_metric.inp index 23b4c3ca1f..1d5a48c36a 100644 --- a/tests/QS/regtest-xastdp/Ne-pbc-shortrange-ovlp_metric.inp +++ b/tests/QS/regtest-xastdp/Ne-pbc-shortrange-ovlp_metric.inp @@ -1,76 +1,69 @@ &GLOBAL - PROJECT Ne-pbc-shortrange-ovlp_metric PRINT_LEVEL LOW + PROJECT Ne-pbc-shortrange-ovlp_metric &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT + AUTO_BASIS RI_XAS MEDIUM BASIS_SET_FILE_NAME EMSL_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL - AUTO_BASIS RI_XAS MEDIUM - &QS METHOD GAPW &END QS - - &XC - &XC_FUNCTIONAL - &LDA_C_VWN - &END LDA_C_VWN - !Range separated, need 100% of long-range and 75% of short range LDA exchange - !Long-range obtained by substracting short-range from normal => end up with -0.25 scale - &LDA_X - &END LDA_X - &LDA_X_ERF - SCALE -0.25 - _OMEGA 0.6 - &END LDA_X_ERF - &END XC_FUNCTIONAL - &HF - FRACTION 0.25 - &INTERACTION_POTENTIAL - POTENTIAL_TYPE SHORTRANGE - OMEGA 0.6 - &END INTERACTION_POTENTIAL - &END HF - &END XC - &XAS_TDP - &DONOR_STATES - DEFINE_EXCITED BY_INDEX - AT_LIST 1 - STATE_TYPES 1s - N_SEARCH 8 - LOCALIZE - &END DONOR_STATES - - TAMM_DANCOFF GRID Ne 150 150 N_EXCITED 10 - + TAMM_DANCOFF + &DONOR_STATES + AT_LIST 1 + DEFINE_EXCITED BY_INDEX + LOCALIZE + N_SEARCH 8 + STATE_TYPES 1s + &END DONOR_STATES &KERNEL - &XC_FUNCTIONAL - &LDA_C_VWN - &END LDA_C_VWN - &LDA_X_ERF - SCALE 0.75 - _OMEGA 0.6 - &END LDA_X_ERF - &END XC_FUNCTIONAL - - &EXACT_EXCHANGE - FRACTION 0.25 - OPERATOR SHORTRANGE - OMEGA 0.6 - EPS_SCREENING 1.0E-8 - &RI_METRIC - OPERATOR OVERLAP - &END RI_METRIC - &END EXACT_EXCHANGE + &EXACT_EXCHANGE + EPS_SCREENING 1.0E-8 + FRACTION 0.25 + OMEGA 0.6 + OPERATOR SHORTRANGE + &RI_METRIC + OPERATOR OVERLAP + &END RI_METRIC + &END EXACT_EXCHANGE + &XC_FUNCTIONAL + &LDA_C_VWN + &END LDA_C_VWN + &LDA_X_ERF + SCALE 0.75 + _OMEGA 0.6 + &END LDA_X_ERF + &END XC_FUNCTIONAL &END KERNEL - &END XAS_TDP - + &XC + &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + OMEGA 0.6 + POTENTIAL_TYPE SHORTRANGE + &END INTERACTION_POTENTIAL + &END HF + &XC_FUNCTIONAL + &LDA_C_VWN + &END LDA_C_VWN + !Range separated, need 100% of long-range and 75% of short range LDA exchange + !Long-range obtained by substracting short-range from normal => end up with -0.25 scale + &LDA_X + &END LDA_X + &LDA_X_ERF + SCALE -0.25 + _OMEGA 0.6 + &END LDA_X_ERF + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS &CELL diff --git a/tests/QS/regtest-xastdp/Ne-pbc-shortrange-sr_metric.inp b/tests/QS/regtest-xastdp/Ne-pbc-shortrange-sr_metric.inp index ea858ad60e..34a09ddaf8 100644 --- a/tests/QS/regtest-xastdp/Ne-pbc-shortrange-sr_metric.inp +++ b/tests/QS/regtest-xastdp/Ne-pbc-shortrange-sr_metric.inp @@ -1,77 +1,70 @@ &GLOBAL - PROJECT Ne-pbc-shortrange-sr_metric PRINT_LEVEL LOW + PROJECT Ne-pbc-shortrange-sr_metric &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT + AUTO_BASIS RI_XAS MEDIUM BASIS_SET_FILE_NAME EMSL_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL - AUTO_BASIS RI_XAS MEDIUM - &QS METHOD GAPW &END QS - - &XC - &XC_FUNCTIONAL - &LDA_C_VWN - &END LDA_C_VWN - !Range separated, need 100% of long-range and 75% of short range LDA exchange - !Long-range obtained by subtracting short-range from normal => end up with -0.25 scale - &LDA_X - &END LDA_X - &LDA_X_ERF - SCALE -0.25 - _OMEGA 0.6 - &END LDA_X_ERF - &END XC_FUNCTIONAL - &HF - FRACTION 0.25 - &INTERACTION_POTENTIAL - POTENTIAL_TYPE SHORTRANGE - OMEGA 0.6 - &END INTERACTION_POTENTIAL - &END HF - &END XC - &XAS_TDP - &DONOR_STATES - DEFINE_EXCITED BY_INDEX - AT_LIST 1 - STATE_TYPES 1s - N_SEARCH 8 - LOCALIZE - &END DONOR_STATES - - TAMM_DANCOFF GRID Ne 150 150 N_EXCITED 10 - + TAMM_DANCOFF + &DONOR_STATES + AT_LIST 1 + DEFINE_EXCITED BY_INDEX + LOCALIZE + N_SEARCH 8 + STATE_TYPES 1s + &END DONOR_STATES &KERNEL - &XC_FUNCTIONAL - &LDA_C_VWN - &END LDA_C_VWN - &LDA_X_ERF - SCALE 0.75 - _OMEGA 0.6 - &END LDA_X_ERF - &END XC_FUNCTIONAL - - &EXACT_EXCHANGE - FRACTION 0.25 + &EXACT_EXCHANGE + EPS_SCREENING 1.0E-8 + FRACTION 0.25 + OMEGA 0.6 + OPERATOR SHORTRANGE + &RI_METRIC + OMEGA 1.0 OPERATOR SHORTRANGE - OMEGA 0.6 - EPS_SCREENING 1.0E-8 - &RI_METRIC - OPERATOR SHORTRANGE - OMEGA 1.0 - &END RI_METRIC - &END EXACT_EXCHANGE + &END RI_METRIC + &END EXACT_EXCHANGE + &XC_FUNCTIONAL + &LDA_C_VWN + &END LDA_C_VWN + &LDA_X_ERF + SCALE 0.75 + _OMEGA 0.6 + &END LDA_X_ERF + &END XC_FUNCTIONAL &END KERNEL - &END XAS_TDP - + &XC + &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + OMEGA 0.6 + POTENTIAL_TYPE SHORTRANGE + &END INTERACTION_POTENTIAL + &END HF + &XC_FUNCTIONAL + &LDA_C_VWN + &END LDA_C_VWN + !Range separated, need 100% of long-range and 75% of short range LDA exchange + !Long-range obtained by subtracting short-range from normal => end up with -0.25 scale + &LDA_X + &END LDA_X + &LDA_X_ERF + SCALE -0.25 + _OMEGA 0.6 + &END LDA_X_ERF + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS &CELL diff --git a/tests/QS/regtest-xastdp/Ne-pbc-shortrange.inp b/tests/QS/regtest-xastdp/Ne-pbc-shortrange.inp index af0ea8e98b..5f4b7abdb6 100644 --- a/tests/QS/regtest-xastdp/Ne-pbc-shortrange.inp +++ b/tests/QS/regtest-xastdp/Ne-pbc-shortrange.inp @@ -1,74 +1,67 @@ &GLOBAL - PROJECT Ne-pbc-shortrange PRINT_LEVEL LOW + PROJECT Ne-pbc-shortrange RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT + AUTO_BASIS RI_XAS MEDIUM BASIS_SET_FILE_NAME EMSL_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL - AUTO_BASIS RI_XAS MEDIUM - &QS METHOD GAPW &END QS - - &XC - &XC_FUNCTIONAL - &LDA_C_VWN - &END LDA_C_VWN - !Range separated, need 100% of long-range and 75% of short range LDA exchange - !Long-range obtained by subtracting short-range from normal => end up with -0.25 scale - &LDA_X - &END LDA_X - &LDA_X_ERF - SCALE -0.25 - _OMEGA 0.6 - &END LDA_X_ERF - &END XC_FUNCTIONAL - &HF - FRACTION 0.25 - &INTERACTION_POTENTIAL - POTENTIAL_TYPE SHORTRANGE - OMEGA 0.6 - &END INTERACTION_POTENTIAL - &END HF - &END XC - &XAS_TDP - &DONOR_STATES - DEFINE_EXCITED BY_INDEX - AT_LIST 1 - STATE_TYPES 1s - N_SEARCH 8 - LOCALIZE - &END DONOR_STATES - - TAMM_DANCOFF GRID Ne 150 150 N_EXCITED 10 - + TAMM_DANCOFF + &DONOR_STATES + AT_LIST 1 + DEFINE_EXCITED BY_INDEX + LOCALIZE + N_SEARCH 8 + STATE_TYPES 1s + &END DONOR_STATES &KERNEL - &XC_FUNCTIONAL - &LDA_C_VWN - &END LDA_C_VWN - &LDA_X_ERF - SCALE 0.75 - _OMEGA 0.6 - &END LDA_X_ERF - &END XC_FUNCTIONAL - - &EXACT_EXCHANGE - FRACTION 0.25 - OPERATOR SHORTRANGE - OMEGA 0.6 - EPS_SCREENING 1.0E-8 - &END EXACT_EXCHANGE + &EXACT_EXCHANGE + EPS_SCREENING 1.0E-8 + FRACTION 0.25 + OMEGA 0.6 + OPERATOR SHORTRANGE + &END EXACT_EXCHANGE + &XC_FUNCTIONAL + &LDA_C_VWN + &END LDA_C_VWN + &LDA_X_ERF + SCALE 0.75 + _OMEGA 0.6 + &END LDA_X_ERF + &END XC_FUNCTIONAL &END KERNEL - &END XAS_TDP - + &XC + &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + OMEGA 0.6 + POTENTIAL_TYPE SHORTRANGE + &END INTERACTION_POTENTIAL + &END HF + &XC_FUNCTIONAL + &LDA_C_VWN + &END LDA_C_VWN + !Range separated, need 100% of long-range and 75% of short range LDA exchange + !Long-range obtained by subtracting short-range from normal => end up with -0.25 scale + &LDA_X + &END LDA_X + &LDA_X_ERF + SCALE -0.25 + _OMEGA 0.6 + &END LDA_X_ERF + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS &CELL diff --git a/tests/QS/regtest-xastdp/Ne-pbc-truncated-tc_metric.inp b/tests/QS/regtest-xastdp/Ne-pbc-truncated-tc_metric.inp index 75bbbc6761..76e3109219 100644 --- a/tests/QS/regtest-xastdp/Ne-pbc-truncated-tc_metric.inp +++ b/tests/QS/regtest-xastdp/Ne-pbc-truncated-tc_metric.inp @@ -1,71 +1,64 @@ &GLOBAL - PROJECT Ne-pbc-truncated-tc_metric PRINT_LEVEL LOW + PROJECT Ne-pbc-truncated-tc_metric &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT + AUTO_BASIS RI_XAS MEDIUM BASIS_SET_FILE_NAME EMSL_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL - AUTO_BASIS RI_XAS MEDIUM - &QS METHOD GAPW &END QS - - &XC - &XC_FUNCTIONAL - &LDA_C_VWN - &END LDA_C_VWN - &LDA_X - SCALE 0.75 - &END LDA_X - &END XC_FUNCTIONAL - &HF - FRACTION 0.25 - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 3.0 - &END INTERACTION_POTENTIAL - &END HF - &END XC - &XAS_TDP - &DONOR_STATES - DEFINE_EXCITED BY_INDEX - AT_LIST 1 - STATE_TYPES 1s - N_SEARCH 8 - LOCALIZE - &END DONOR_STATES - - TAMM_DANCOFF GRID Ne 150 150 N_EXCITED 10 - + TAMM_DANCOFF + &DONOR_STATES + AT_LIST 1 + DEFINE_EXCITED BY_INDEX + LOCALIZE + N_SEARCH 8 + STATE_TYPES 1s + &END DONOR_STATES &KERNEL - &XC_FUNCTIONAL - &LDA_C_VWN - &END LDA_C_VWN - &LDA_X - SCALE 0.75 - &END LDA_X - &END XC_FUNCTIONAL - - &EXACT_EXCHANGE - FRACTION 0.25 + &EXACT_EXCHANGE + CUTOFF_RADIUS 3.0 + EPS_SCREENING 1.0E-8 + FRACTION 0.25 + OPERATOR TRUNCATED + &RI_METRIC + CUTOFF_RADIUS 1.5 OPERATOR TRUNCATED - CUTOFF_RADIUS 3.0 - EPS_SCREENING 1.0E-8 - &RI_METRIC - OPERATOR TRUNCATED - CUTOFF_RADIUS 1.5 - &END RI_METRIC - &END EXACT_EXCHANGE + &END RI_METRIC + &END EXACT_EXCHANGE + &XC_FUNCTIONAL + &LDA_C_VWN + &END LDA_C_VWN + &LDA_X + SCALE 0.75 + &END LDA_X + &END XC_FUNCTIONAL &END KERNEL - &END XAS_TDP - + &XC + &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 3.0 + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL + &END HF + &XC_FUNCTIONAL + &LDA_C_VWN + &END LDA_C_VWN + &LDA_X + SCALE 0.75 + &END LDA_X + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS &CELL diff --git a/tests/QS/regtest-xastdp/Ne-pbc-truncated.inp b/tests/QS/regtest-xastdp/Ne-pbc-truncated.inp index 43c7a546b8..96714a2c57 100644 --- a/tests/QS/regtest-xastdp/Ne-pbc-truncated.inp +++ b/tests/QS/regtest-xastdp/Ne-pbc-truncated.inp @@ -1,68 +1,61 @@ &GLOBAL - PROJECT Ne-pbc-truncated PRINT_LEVEL LOW + PROJECT Ne-pbc-truncated RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT + AUTO_BASIS RI_XAS MEDIUM BASIS_SET_FILE_NAME EMSL_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL - AUTO_BASIS RI_XAS MEDIUM - &QS METHOD GAPW &END QS - - &XC - &XC_FUNCTIONAL - &LDA_C_VWN - &END LDA_C_VWN - &LDA_X - SCALE 0.75 - &END LDA_X - &END XC_FUNCTIONAL - &HF - FRACTION 0.25 - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 3.0 - &END INTERACTION_POTENTIAL - &END HF - &END XC - &XAS_TDP - &DONOR_STATES - DEFINE_EXCITED BY_INDEX - AT_LIST 1 - STATE_TYPES 1s - N_SEARCH 8 - LOCALIZE - &END DONOR_STATES - - TAMM_DANCOFF GRID Ne 150 150 N_EXCITED 10 - + TAMM_DANCOFF + &DONOR_STATES + AT_LIST 1 + DEFINE_EXCITED BY_INDEX + LOCALIZE + N_SEARCH 8 + STATE_TYPES 1s + &END DONOR_STATES &KERNEL - &XC_FUNCTIONAL - &LDA_C_VWN - &END LDA_C_VWN - &LDA_X - SCALE 0.75 - &END LDA_X - &END XC_FUNCTIONAL - - &EXACT_EXCHANGE - FRACTION 0.25 - OPERATOR TRUNCATED - CUTOFF_RADIUS 3.0 - EPS_SCREENING 1.0E-8 - &END EXACT_EXCHANGE + &EXACT_EXCHANGE + CUTOFF_RADIUS 3.0 + EPS_SCREENING 1.0E-8 + FRACTION 0.25 + OPERATOR TRUNCATED + &END EXACT_EXCHANGE + &XC_FUNCTIONAL + &LDA_C_VWN + &END LDA_C_VWN + &LDA_X + SCALE 0.75 + &END LDA_X + &END XC_FUNCTIONAL &END KERNEL - &END XAS_TDP - + &XC + &HF + FRACTION 0.25 + &INTERACTION_POTENTIAL + CUTOFF_RADIUS 3.0 + POTENTIAL_TYPE TRUNCATED + &END INTERACTION_POTENTIAL + &END HF + &XC_FUNCTIONAL + &LDA_C_VWN + &END LDA_C_VWN + &LDA_X + SCALE 0.75 + &END LDA_X + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS &CELL diff --git a/tests/QS/regtest-xastdp/SiH4-PBE0-admm-pseudo.inp b/tests/QS/regtest-xastdp/SiH4-PBE0-admm-pseudo.inp index e183b434a4..da09dbe3c5 100644 --- a/tests/QS/regtest-xastdp/SiH4-PBE0-admm-pseudo.inp +++ b/tests/QS/regtest-xastdp/SiH4-PBE0-admm-pseudo.inp @@ -1,89 +1,71 @@ &GLOBAL - PROJECT SiH4-PBE0-admm-pseudo PRINT_LEVEL LOW + PROJECT SiH4-PBE0-admm-pseudo RUN_TYPE ENERGY &END GLOBAL + &FORCE_EVAL &DFT - BASIS_SET_FILE_NAME EMSL_BASIS_SETS - BASIS_SET_FILE_NAME BASIS_MOLOPT - BASIS_SET_FILE_NAME BASIS_ADMM - POTENTIAL_FILE_NAME POTENTIAL - AUTO_BASIS RI_XAS MEDIUM - + AUTO_BASIS RI_XAS MEDIUM + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + BASIS_SET_FILE_NAME BASIS_MOLOPT + BASIS_SET_FILE_NAME BASIS_ADMM + POTENTIAL_FILE_NAME POTENTIAL + &AUXILIARY_DENSITY_MATRIX_METHOD + ADMM_PURIFICATION_METHOD MO_DIAG + METHOD BASIS_PROJECTION + &END AUXILIARY_DENSITY_MATRIX_METHOD &POISSON PERIODIC NONE PSOLVER MT &END POISSON - - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD MO_DIAG - &END AUXILIARY_DENSITY_MATRIX_METHOD - &QS METHOD GAPW &END QS - &SCF &OT - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.01 + ENERGY_GAP 0.01 + PRECONDITIONER FULL_ALL &END OT &END SCF - - &XC - &XC_FUNCTIONAL PBE - &PBE - SCALE_C 1.0 - SCALE_X 0.75 - &END PBE - &END XC_FUNCTIONAL - &HF - FRACTION 0.25 - &END HF - &END XC - &XAS_TDP - &DONOR_STATES - DEFINE_EXCITED BY_KIND - KIND_LIST Si - STATE_TYPES 1s - STATE_TYPES 2s - N_SEARCH 5 - &END DONOR_STATES - - TAMM_DANCOFF DIPOLE_FORM LENGTH GRID Si 150 150 - + TAMM_DANCOFF + &DONOR_STATES + DEFINE_EXCITED BY_KIND + KIND_LIST Si + N_SEARCH 5 + STATE_TYPES 1s + STATE_TYPES 2s + &END DONOR_STATES &KERNEL - &XC_FUNCTIONAL - &GGA_X_PBE - SCALE 0.75 - &END GGA_X_PBE - &GGA_C_PBE - &END GGA_C_PBE - &END XC_FUNCTIONAL - &EXACT_EXCHANGE - OPERATOR COULOMB - FRACTION 0.25 - &END EXACT_EXCHANGE + &EXACT_EXCHANGE + FRACTION 0.25 + OPERATOR COULOMB + &END EXACT_EXCHANGE + &XC_FUNCTIONAL + &GGA_C_PBE + &END GGA_C_PBE + &GGA_X_PBE + SCALE 0.75 + &END GGA_X_PBE + &END XC_FUNCTIONAL &END KERNEL &END XAS_TDP - + &XC + &HF + FRACTION 0.25 + &END HF + &XC_FUNCTIONAL PBE + &PBE + SCALE_C 1.0 + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL + &END XC &END DFT &SUBSYS - &KIND Si - BASIS_SET Ahlrichs-def2-SVP - BASIS_SET AUX_FIT Ahlrichs-def2-SVP - POTENTIAL ALL - &END KIND - &KIND H - BASIS_SET SZV-MOLOPT-SR-GTH - BASIS_SET AUX_FIT FIT3 - POTENTIAL GTH-PBE - &END KIND &CELL ABC 5.0 5.0 5.0 PERIODIC NONE @@ -95,6 +77,16 @@ H -0.853686 0.853686 -0.853686 H 0.853686 -0.853686 -0.853686 &END COORD + &KIND Si + BASIS_SET Ahlrichs-def2-SVP + BASIS_SET AUX_FIT Ahlrichs-def2-SVP + POTENTIAL ALL + &END KIND + &KIND H + BASIS_SET SZV-MOLOPT-SR-GTH + BASIS_SET AUX_FIT FIT3 + POTENTIAL GTH-PBE + &END KIND &TOPOLOGY &CENTER_COORDINATES &END CENTER_COORDINATES diff --git a/tests/QS/regtest-xc/1H2_PBE.inp b/tests/QS/regtest-xc/1H2_PBE.inp index 8a52411612..ee2cbd7b4d 100644 --- a/tests/QS/regtest-xc/1H2_PBE.inp +++ b/tests/QS/regtest-xc/1H2_PBE.inp @@ -1,4 +1,3 @@ @SET MULT 1 @SET FUNC PBE - -@INCLUDE PBE_deriv.inc +@INCLUDE PBE_deriv.inc \ No newline at end of file diff --git a/tests/QS/regtest-xc/1H2_PBEsol.inp b/tests/QS/regtest-xc/1H2_PBEsol.inp index d4ac9057e5..65d81b88f8 100644 --- a/tests/QS/regtest-xc/1H2_PBEsol.inp +++ b/tests/QS/regtest-xc/1H2_PBEsol.inp @@ -1,4 +1,3 @@ @SET MULT 1 @SET FUNC PBEsol - -@INCLUDE PBE_deriv.inc +@INCLUDE PBE_deriv.inc \ No newline at end of file diff --git a/tests/QS/regtest-xc/1He_PBE.inp b/tests/QS/regtest-xc/1He_PBE.inp index 407930f24a..71ef738140 100644 --- a/tests/QS/regtest-xc/1He_PBE.inp +++ b/tests/QS/regtest-xc/1He_PBE.inp @@ -2,6 +2,4 @@ @SET CONF [He] @SET METH RKS @SET FUNC PBE - -@INCLUDE PBE_energy.inc - +@INCLUDE PBE_energy.inc \ No newline at end of file diff --git a/tests/QS/regtest-xc/1He_PBE0.inp b/tests/QS/regtest-xc/1He_PBE0.inp index 9302dff4f2..41d601de7e 100644 --- a/tests/QS/regtest-xc/1He_PBE0.inp +++ b/tests/QS/regtest-xc/1He_PBE0.inp @@ -2,6 +2,4 @@ @SET CONF [He] @SET METH RKS @SET FUNC PBE0 - -@INCLUDE PBE_energy.inc - +@INCLUDE PBE_energy.inc \ No newline at end of file diff --git a/tests/QS/regtest-xc/1He_PBEsol.inp b/tests/QS/regtest-xc/1He_PBEsol.inp index ba5ca24333..d5645bd11c 100644 --- a/tests/QS/regtest-xc/1He_PBEsol.inp +++ b/tests/QS/regtest-xc/1He_PBEsol.inp @@ -2,6 +2,4 @@ @SET CONF [He] @SET METH RKS @SET FUNC PBEsol - -@INCLUDE PBE_energy.inc - +@INCLUDE PBE_energy.inc \ No newline at end of file diff --git a/tests/QS/regtest-xc/1He_PBEsol0.inp b/tests/QS/regtest-xc/1He_PBEsol0.inp index 72c8d77e72..aa3f72f0e3 100644 --- a/tests/QS/regtest-xc/1He_PBEsol0.inp +++ b/tests/QS/regtest-xc/1He_PBEsol0.inp @@ -2,6 +2,4 @@ @SET CONF [He] @SET METH RKS @SET FUNC PBEsol0 - -@INCLUDE PBE_energy.inc - +@INCLUDE PBE_energy.inc \ No newline at end of file diff --git a/tests/QS/regtest-xc/1Ne_PBE.inp b/tests/QS/regtest-xc/1Ne_PBE.inp index 3535033f24..5af0bf7cf7 100644 --- a/tests/QS/regtest-xc/1Ne_PBE.inp +++ b/tests/QS/regtest-xc/1Ne_PBE.inp @@ -2,6 +2,4 @@ @SET CONF [Ne] @SET METH RKS @SET FUNC PBE - -@INCLUDE PBE_energy.inc - +@INCLUDE PBE_energy.inc \ No newline at end of file diff --git a/tests/QS/regtest-xc/1Ne_PBE0.inp b/tests/QS/regtest-xc/1Ne_PBE0.inp index 9b26db2c80..9a39d9da2c 100644 --- a/tests/QS/regtest-xc/1Ne_PBE0.inp +++ b/tests/QS/regtest-xc/1Ne_PBE0.inp @@ -2,6 +2,4 @@ @SET CONF [Ne] @SET METH RKS @SET FUNC PBE0 - -@INCLUDE PBE_energy.inc - +@INCLUDE PBE_energy.inc \ No newline at end of file diff --git a/tests/QS/regtest-xc/1Ne_PBEsol.inp b/tests/QS/regtest-xc/1Ne_PBEsol.inp index aab390b7bc..e7edee09ff 100644 --- a/tests/QS/regtest-xc/1Ne_PBEsol.inp +++ b/tests/QS/regtest-xc/1Ne_PBEsol.inp @@ -2,6 +2,4 @@ @SET CONF [Ne] @SET METH RKS @SET FUNC PBEsol - -@INCLUDE PBE_energy.inc - +@INCLUDE PBE_energy.inc \ No newline at end of file diff --git a/tests/QS/regtest-xc/1Ne_PBEsol0.inp b/tests/QS/regtest-xc/1Ne_PBEsol0.inp index 0905659437..d2a6ab8fe0 100644 --- a/tests/QS/regtest-xc/1Ne_PBEsol0.inp +++ b/tests/QS/regtest-xc/1Ne_PBEsol0.inp @@ -2,6 +2,4 @@ @SET CONF [Ne] @SET METH RKS @SET FUNC PBEsol0 - -@INCLUDE PBE_energy.inc - +@INCLUDE PBE_energy.inc \ No newline at end of file diff --git a/tests/QS/regtest-xc/3H2_PBE.inp b/tests/QS/regtest-xc/3H2_PBE.inp index bcec5f092b..308b3a57e9 100644 --- a/tests/QS/regtest-xc/3H2_PBE.inp +++ b/tests/QS/regtest-xc/3H2_PBE.inp @@ -1,4 +1,3 @@ @SET MULT 3 @SET FUNC PBE - -@INCLUDE PBE_deriv.inc +@INCLUDE PBE_deriv.inc \ No newline at end of file diff --git a/tests/QS/regtest-xc/3H2_PBEsol.inp b/tests/QS/regtest-xc/3H2_PBEsol.inp index 79b4344b01..b88fda6c4d 100644 --- a/tests/QS/regtest-xc/3H2_PBEsol.inp +++ b/tests/QS/regtest-xc/3H2_PBEsol.inp @@ -1,4 +1,3 @@ @SET MULT 3 @SET FUNC PBEsol - -@INCLUDE PBE_deriv.inc +@INCLUDE PBE_deriv.inc \ No newline at end of file diff --git a/tests/QS/regtest-xc/3He_PBE.inp b/tests/QS/regtest-xc/3He_PBE.inp index b5fb0408ff..b41876366c 100644 --- a/tests/QS/regtest-xc/3He_PBE.inp +++ b/tests/QS/regtest-xc/3He_PBE.inp @@ -2,6 +2,4 @@ @SET CONF (HS) 1s1 2s1 @SET METH UKS @SET FUNC PBE - -@INCLUDE PBE_energy.inc - +@INCLUDE PBE_energy.inc \ No newline at end of file diff --git a/tests/QS/regtest-xc/3He_PBE0.inp b/tests/QS/regtest-xc/3He_PBE0.inp index c7a48e3927..3214f8ee62 100644 --- a/tests/QS/regtest-xc/3He_PBE0.inp +++ b/tests/QS/regtest-xc/3He_PBE0.inp @@ -2,6 +2,4 @@ @SET CONF (HS) 1s1 2s1 @SET METH UKS @SET FUNC PBE0 - -@INCLUDE PBE_energy.inc - +@INCLUDE PBE_energy.inc \ No newline at end of file diff --git a/tests/QS/regtest-xc/3He_PBEsol.inp b/tests/QS/regtest-xc/3He_PBEsol.inp index 991b8fb3e2..6731b20699 100644 --- a/tests/QS/regtest-xc/3He_PBEsol.inp +++ b/tests/QS/regtest-xc/3He_PBEsol.inp @@ -2,6 +2,4 @@ @SET CONF (HS) 1s1 2s1 @SET METH UKS @SET FUNC PBEsol - -@INCLUDE PBE_energy.inc - +@INCLUDE PBE_energy.inc \ No newline at end of file diff --git a/tests/QS/regtest-xc/3He_PBEsol0.inp b/tests/QS/regtest-xc/3He_PBEsol0.inp index e83bbb56da..7f3c627eef 100644 --- a/tests/QS/regtest-xc/3He_PBEsol0.inp +++ b/tests/QS/regtest-xc/3He_PBEsol0.inp @@ -2,6 +2,4 @@ @SET CONF (HS) 1s1 2s1 @SET METH UKS @SET FUNC PBEsol0 - -@INCLUDE PBE_energy.inc - +@INCLUDE PBE_energy.inc \ No newline at end of file diff --git a/tests/QS/untested_inputs/2H2O_bsse.inp b/tests/QS/untested_inputs/2H2O_bsse.inp index 8c82aa104b..81b802c6fe 100644 --- a/tests/QS/untested_inputs/2H2O_bsse.inp +++ b/tests/QS/untested_inputs/2H2O_bsse.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O + RUN_TYPE BSSE +&END GLOBAL &FORCE_EVAL METHOD Quickstep @@ -31,22 +36,22 @@ ABC 10.0 10.0 10.0 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 &END COORD &KIND H_ghost BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 GHOST + POTENTIAL GTH-PADE-q1 &END KIND &KIND O_ghost BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 GHOST + POTENTIAL GTH-PADE-q6 &END KIND &KIND H BASIS_SET DZVP-GTH-PADE @@ -58,9 +63,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT H2O - RUN_TYPE BSSE - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/untested_inputs/32H2O-md.inp b/tests/QS/untested_inputs/32H2O-md.inp index 6d6d692290..d0ee23676c 100644 --- a/tests/QS/untested_inputs/32H2O-md.inp +++ b/tests/QS/untested_inputs/32H2O-md.inp @@ -1,15 +1,15 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT 32H2O-md RUN_TYPE MD - PRINT_LEVEL LOW &END GLOBAL &MOTION &MD ENSEMBLE NVE STEPS 50 - TIMESTEP 1.0 TEMPERATURE 300.0 + TIMESTEP 1.0 &END MD &END MOTION @@ -40,102 +40,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583297689 5.333952476 1.560053386 - O -0.8383817981E-01 4.218663780 0.7074111762E-01 - O -1.488285575 2.692967397 4.124996411 - O -2.461600392 -2.548332788 -6.136463663 - O 4.032304846 0.1615989638 2.183254833 - O 2.950373053 -3.497693201 -1.006842587 - O -2.890160935 -4.797027234 -2.735024337 - O -0.5530454260 0.9229155447 -3.731304762 - O 4.179791235 4.017437813 4.278956919 - O 5.739526227 1.425194470 3.944623756 - O 0.9880769904 -0.7604526774 -5.445942665 - O -0.7486084956 1.985978908 1.249393569 - O 4.127743303 -0.2347788366 -3.149234937 - O -2.473632697 2.768053541 -1.395259589 - O -0.1244591483 -2.116525304 2.404282711 - O 0.7289599404 2.823087696 -2.190058439 - O 4.256246762 -5.427190440 -2.644365321 - O -3.178814980 -0.5080095087 -4.227026260 - O -1.449127733 5.300757151 -4.805871178 - O 3.354888164 2.192810372 -1.755887879 - O 1.773895485 -4.018946218 1.769196058 - O 1.526340980 1.384163695 2.712729747 - O 2.711847022 -2.398965345 -4.253025372 - O 6.933722687 0.9317925348E-01 -1.393249413 - O -5.605868790 -2.549819381 3.151359222 - O 0.8216420921 -4.406811363 6.516554062 - O 1.577982263 3.933584498 3.762855648 - O -2.111704555 -3.741500631 -0.2199334471 - O 0.9267596283 -1.961922761 -2.063265852 - O 4.531406395 -1.030272996 -0.5475970041 - O -0.7409881228 -1.262564938 -0.2964050042E-01 - O 3.655702591 3.021847981 0.9881351288 - H -3.777665523 5.331555748 0.9431994470 - H -5.081559801 4.589889965 1.176941208 - H -0.4319330407 3.397776023 0.6098455395 - H 0.3771680066 3.756511467 -0.6886130438 - H -2.465100347 2.433896513 3.916423056 - H -1.268422630 2.145280218 4.952533023 - H -1.892125951 -2.241300114 -6.921550352 - H -1.970751192 -3.321763556 -5.773588438 - H 4.272702465 -0.5261041483E-01 1.232006331 - H 4.044450054 -0.7605416061 2.641118578 - H 2.599609030 -3.901497878 -0.1290829886 - H 3.193541844 -4.283660537 -1.533719267 - H -2.810936889 -5.706575299 -2.297647010 - H -2.437780368 -4.128697758 -2.039293902 - H -0.1631074937 1.552649487 -3.085216951 - H -1.376497662 0.5441281298 -3.469319993 - H 3.275690956 3.832558136 3.876785770 - H 4.658397682 4.492063421 3.572146301 - H 5.125340585 2.066972479 4.346829978 - H 5.173050825 1.181883433 3.097545301 - H 1.640311295 -1.372758139 -4.989054376 - H 0.5460051771 -0.2200674841 -4.762032465 - H -0.1918494930E-02 1.490723481 1.540139285 - H -1.160434510 2.255845132 2.109428762 - H 5.022771941 -0.4369477014 -3.428066674 - H 3.540526558 -0.9184854699 -3.601521273 - H -1.533666189 2.719866842 -1.214282205 - H -2.702809252 1.808872843 -1.479288413 - H 0.6129357541 -2.593330478 2.010566667 - H 0.2650205224 -1.498386386 3.089635536 - H 0.6462674735 3.694035540 -2.685239926 - H 1.688396373 2.705110056 -1.947062487 - H 5.222354381 -5.046783784 -2.479812159 - H 4.174423465 -5.628880594 -3.593675197 - H -2.762642945 -1.221978776 -4.818975094 - H -3.603190774 0.7300500631E-01 -4.956001081 - H -1.397544651 4.470170160 -5.317451203 - H -2.102384737 5.091608895 -4.067818856 - H 3.407866914 1.433883114 -2.405072140 - H 3.971665855 2.958974449 -2.196784341 - H 1.121593849 -4.532382708 1.201805683 - H 1.975506254 -4.529708369 2.618243874 - H 2.317632973 1.070195797 2.251178263 - H 1.353926503 0.6575344673 3.364174769 - H 2.202516865 -3.257134491 -4.120009003 - H 3.305406513 -2.610047223 -5.099623653 - H 6.160156240 -0.1377521510 -0.7959389492 - H 6.748725535 -0.3942470966 -2.229276481 - H -4.756497093 -2.503186380 3.616255277 - H -5.473670540 -3.187087085 2.378336020 - H 0.8471944456 -3.675567977 7.225063577 - H -0.1420138281E-01 -4.240790351 5.988005790 - H 1.221156372 2.975331657 3.640169543 - H 1.367938732 4.126708783 4.659422420 - H -1.378562956 -4.425476683 -0.3696323561E-01 - H -1.825883900 -2.775931816 0.3497265488E-02 - H 0.1490037007 -1.821472466 -1.402406187 - H 1.725530890 -2.303319597 -1.536164972 - H 4.290409381 -1.980881450 -0.5815154798 - H 4.292116459 -0.5974736565 -1.390975676 - H -1.272645941 -0.4223472068 -0.9899683630E-01 - H -0.4032551232 -1.349180561 0.8731258684 - H 2.706732815 3.053771582 1.282007211 - H 3.542360904 2.615761796 0.2011227003E-01 + O -4.583297689 5.333952476 1.560053386 + O -0.8383817981E-01 4.218663780 0.7074111762E-01 + O -1.488285575 2.692967397 4.124996411 + O -2.461600392 -2.548332788 -6.136463663 + O 4.032304846 0.1615989638 2.183254833 + O 2.950373053 -3.497693201 -1.006842587 + O -2.890160935 -4.797027234 -2.735024337 + O -0.5530454260 0.9229155447 -3.731304762 + O 4.179791235 4.017437813 4.278956919 + O 5.739526227 1.425194470 3.944623756 + O 0.9880769904 -0.7604526774 -5.445942665 + O -0.7486084956 1.985978908 1.249393569 + O 4.127743303 -0.2347788366 -3.149234937 + O -2.473632697 2.768053541 -1.395259589 + O -0.1244591483 -2.116525304 2.404282711 + O 0.7289599404 2.823087696 -2.190058439 + O 4.256246762 -5.427190440 -2.644365321 + O -3.178814980 -0.5080095087 -4.227026260 + O -1.449127733 5.300757151 -4.805871178 + O 3.354888164 2.192810372 -1.755887879 + O 1.773895485 -4.018946218 1.769196058 + O 1.526340980 1.384163695 2.712729747 + O 2.711847022 -2.398965345 -4.253025372 + O 6.933722687 0.9317925348E-01 -1.393249413 + O -5.605868790 -2.549819381 3.151359222 + O 0.8216420921 -4.406811363 6.516554062 + O 1.577982263 3.933584498 3.762855648 + O -2.111704555 -3.741500631 -0.2199334471 + O 0.9267596283 -1.961922761 -2.063265852 + O 4.531406395 -1.030272996 -0.5475970041 + O -0.7409881228 -1.262564938 -0.2964050042E-01 + O 3.655702591 3.021847981 0.9881351288 + H -3.777665523 5.331555748 0.9431994470 + H -5.081559801 4.589889965 1.176941208 + H -0.4319330407 3.397776023 0.6098455395 + H 0.3771680066 3.756511467 -0.6886130438 + H -2.465100347 2.433896513 3.916423056 + H -1.268422630 2.145280218 4.952533023 + H -1.892125951 -2.241300114 -6.921550352 + H -1.970751192 -3.321763556 -5.773588438 + H 4.272702465 -0.5261041483E-01 1.232006331 + H 4.044450054 -0.7605416061 2.641118578 + H 2.599609030 -3.901497878 -0.1290829886 + H 3.193541844 -4.283660537 -1.533719267 + H -2.810936889 -5.706575299 -2.297647010 + H -2.437780368 -4.128697758 -2.039293902 + H -0.1631074937 1.552649487 -3.085216951 + H -1.376497662 0.5441281298 -3.469319993 + H 3.275690956 3.832558136 3.876785770 + H 4.658397682 4.492063421 3.572146301 + H 5.125340585 2.066972479 4.346829978 + H 5.173050825 1.181883433 3.097545301 + H 1.640311295 -1.372758139 -4.989054376 + H 0.5460051771 -0.2200674841 -4.762032465 + H -0.1918494930E-02 1.490723481 1.540139285 + H -1.160434510 2.255845132 2.109428762 + H 5.022771941 -0.4369477014 -3.428066674 + H 3.540526558 -0.9184854699 -3.601521273 + H -1.533666189 2.719866842 -1.214282205 + H -2.702809252 1.808872843 -1.479288413 + H 0.6129357541 -2.593330478 2.010566667 + H 0.2650205224 -1.498386386 3.089635536 + H 0.6462674735 3.694035540 -2.685239926 + H 1.688396373 2.705110056 -1.947062487 + H 5.222354381 -5.046783784 -2.479812159 + H 4.174423465 -5.628880594 -3.593675197 + H -2.762642945 -1.221978776 -4.818975094 + H -3.603190774 0.7300500631E-01 -4.956001081 + H -1.397544651 4.470170160 -5.317451203 + H -2.102384737 5.091608895 -4.067818856 + H 3.407866914 1.433883114 -2.405072140 + H 3.971665855 2.958974449 -2.196784341 + H 1.121593849 -4.532382708 1.201805683 + H 1.975506254 -4.529708369 2.618243874 + H 2.317632973 1.070195797 2.251178263 + H 1.353926503 0.6575344673 3.364174769 + H 2.202516865 -3.257134491 -4.120009003 + H 3.305406513 -2.610047223 -5.099623653 + H 6.160156240 -0.1377521510 -0.7959389492 + H 6.748725535 -0.3942470966 -2.229276481 + H -4.756497093 -2.503186380 3.616255277 + H -5.473670540 -3.187087085 2.378336020 + H 0.8471944456 -3.675567977 7.225063577 + H -0.1420138281E-01 -4.240790351 5.988005790 + H 1.221156372 2.975331657 3.640169543 + H 1.367938732 4.126708783 4.659422420 + H -1.378562956 -4.425476683 -0.3696323561E-01 + H -1.825883900 -2.775931816 0.3497265488E-02 + H 0.1490037007 -1.821472466 -1.402406187 + H 1.725530890 -2.303319597 -1.536164972 + H 4.290409381 -1.980881450 -0.5815154798 + H 4.292116459 -0.5974736565 -1.390975676 + H -1.272645941 -0.4223472068 -0.9899683630E-01 + H -0.4032551232 -1.349180561 0.8731258684 + H 2.706732815 3.053771582 1.282007211 + H 3.542360904 2.615761796 0.2011227003E-01 &END COORD &KIND H BASIS_SET DZV-GTH-PADE diff --git a/tests/QS/untested_inputs/3H2O_bsse.inp b/tests/QS/untested_inputs/3H2O_bsse.inp index fb80563ff4..0e75eef120 100644 --- a/tests/QS/untested_inputs/3H2O_bsse.inp +++ b/tests/QS/untested_inputs/3H2O_bsse.inp @@ -1,3 +1,8 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O + RUN_TYPE BSSE +&END GLOBAL &FORCE_EVAL METHOD Quickstep @@ -34,15 +39,15 @@ ABC 10.0 10.0 10.0 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 - O -1.447990 2.117783 1.555094 H2O3 - H -1.501128 2.645178 2.403050 H2O3 - H -2.090603 1.352766 1.597519 H2O3 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 &END COORD &KIND H_ghost BASIS_SET DZVP-GTH-PADE @@ -62,9 +67,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT H2O - RUN_TYPE BSSE - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/untested_inputs/Ar.inp b/tests/QS/untested_inputs/Ar.inp index 02246696e9..8da2040169 100644 --- a/tests/QS/untested_inputs/Ar.inp +++ b/tests/QS/untested_inputs/Ar.inp @@ -1,3 +1,6 @@ +&GLOBAL + PRINT_LEVEL MEDIUM +&END GLOBAL &FORCE_EVAL METHOD Quickstep @@ -16,11 +19,11 @@ EPS_SCF 1.0E-6 MAX_DIIS 4 MAX_SCF 30 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.4 - &END SCF_GUESS atomic + &MIXING + ALPHA 0.4 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &XC &XC_FUNCTIONAL Pade @@ -32,7 +35,7 @@ ABC 12.0 12.0 12.0 &END CELL &COORD - Ar 0.000000 0.000000 0.000000 + Ar 0.000000 0.000000 0.000000 &END COORD &KIND Ar BASIS_SET DZVP-GTH-PADE @@ -40,7 +43,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/untested_inputs/Ar_pao.inp b/tests/QS/untested_inputs/Ar_pao.inp index 15bd7169bf..4ea2e71cba 100644 --- a/tests/QS/untested_inputs/Ar_pao.inp +++ b/tests/QS/untested_inputs/Ar_pao.inp @@ -1,3 +1,6 @@ +&GLOBAL + PRINT_LEVEL MEDIUM +&END GLOBAL &FORCE_EVAL METHOD Quickstep @@ -17,11 +20,11 @@ EPS_SCF 1.0E-6 MAX_DIIS 4 MAX_SCF 30 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.4 - &END SCF_GUESS atomic + &MIXING + ALPHA 0.4 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &XC &XC_FUNCTIONAL Pade @@ -33,7 +36,7 @@ ABC 12.0 12.0 12.0 &END CELL &COORD - Ar 0.000000 0.000000 0.000000 + Ar 0.000000 0.000000 0.000000 &END COORD &KIND Ar BASIS_SET DZVP-GTH-PADE @@ -42,7 +45,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/untested_inputs/CN.inp b/tests/QS/untested_inputs/CN.inp index b1d9d03c0f..c9878330ba 100644 --- a/tests/QS/untested_inputs/CN.inp +++ b/tests/QS/untested_inputs/CN.inp @@ -1,10 +1,15 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O + RUN_TYPE spectra +&END GLOBAL &FORCE_EVAL METHOD QUICKSTEP &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS EXCITATIONS TDDFPT LSD - BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL RESTART_FILE_NAME RESTART_CN &MGRID @@ -16,11 +21,11 @@ &END QS &SCF EPS_SCF 1.0E-5 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.2 - &END SCF_GUESS ATOMIC + &MIXING + ALPHA 0.2 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &TDDFPT INVERT_S Y @@ -30,8 +35,8 @@ OE_CORR NONE PRECOND N REORTHO 2 - RES_ETYPE SINGLETS RESTARTS 4 + RES_ETYPE SINGLETS &XC &XC_FUNCTIONAL &PADE @@ -52,8 +57,8 @@ ABC 10.0 10.0 10.0 &END CELL &COORD - C 0.0 0.0 0.000 - N 0.0 0.0 1.128 + C 0.0 0.0 0.000 + N 0.0 0.0 1.128 &END COORD &KIND C BASIS_SET DZVP-GTH @@ -69,9 +74,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT H2O - RUN_TYPE spectra - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/untested_inputs/H+-bloechl.inp b/tests/QS/untested_inputs/H+-bloechl.inp index c0e396481e..f492c694e1 100644 --- a/tests/QS/untested_inputs/H+-bloechl.inp +++ b/tests/QS/untested_inputs/H+-bloechl.inp @@ -1,3 +1,16 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 0 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &END MD +&END MOTION &FORCE_EVAL METHOD Quickstep @@ -32,7 +45,7 @@ ABC 10.0 10.0 10.0 &END CELL &COORD - H 5.0000 5.0000 5.0000 + H 5.0000 5.0000 5.0000 &END COORD &KIND H BASIS_SET DZV-GTH-PADE @@ -40,16 +53,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT H2O - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 0 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/untested_inputs/H2-md-conserve.inp b/tests/QS/untested_inputs/H2-md-conserve.inp index 187f41d3ca..a003a62b81 100644 --- a/tests/QS/untested_inputs/H2-md-conserve.inp +++ b/tests/QS/untested_inputs/H2-md-conserve.inp @@ -1,7 +1,21 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2-md + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 1000 + TEMPERATURE 300.0 + TIMESTEP 0.01 + &END MD +&END MOTION + # should give a real energy conserving md. # i.e. about 1.0E-7 fluctuations in the constant of motion # for this the very small timestep is needed - &FORCE_EVAL METHOD Quickstep &DFT @@ -13,11 +27,11 @@ &END QS &SCF EPS_SCF 1.0E-7 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.6 - &END SCF_GUESS RESTART + &MIXING + ALPHA 0.6 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &XC &XC_FUNCTIONAL pade @@ -29,8 +43,8 @@ ABC 8.0 8.0 8.0 &END CELL &COORD - H 0.0 0.0 0.85 - H 0.0 0.0 0.0 + H 0.0 0.0 0.85 + H 0.0 0.0 0.0 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -38,17 +52,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT H2-md - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 1000 - TIMESTEP 0.01 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/untested_inputs/H2-md.inp b/tests/QS/untested_inputs/H2-md.inp index 4753d23d5f..96ab8075f9 100644 --- a/tests/QS/untested_inputs/H2-md.inp +++ b/tests/QS/untested_inputs/H2-md.inp @@ -1,3 +1,17 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-md + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &END MD +&END MOTION &FORCE_EVAL METHOD Quickstep @@ -13,11 +27,11 @@ &SCF EPS_DIIS 0.4 EPS_SCF 3.0E-8 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.4 - &END SCF_GUESS ATOMIC + &MIXING + ALPHA 0.4 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &XC &XC_FUNCTIONAL pade @@ -29,8 +43,8 @@ ABC 4.0 4.0 4.0 &END CELL &COORD - H 0.000000 0.0 0.85 - H 0.000000 0.0 0.0 + H 0.000000 0.0 0.85 + H 0.000000 0.0 0.0 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -42,17 +56,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT H2O-md - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 100 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/untested_inputs/H2O-32-OT-1.inp b/tests/QS/untested_inputs/H2O-32-OT-1.inp index b9f0ad53d0..416690f08d 100644 --- a/tests/QS/untested_inputs/H2O-32-OT-1.inp +++ b/tests/QS/untested_inputs/H2O-32-OT-1.inp @@ -1,9 +1,12 @@ +&GLOBAL + PRINT_LEVEL LOW +&END GLOBAL + # # First file to be run when using OT # Should be used to generate a reasonable initial guess for running # H2O-32-OT-2.inp # - &FORCE_EVAL METHOD Quickstep &DFT @@ -33,102 +36,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583297689 5.333952476 1.560053386 - O -0.8383817981E-01 4.218663780 0.7074111762E-01 - O -1.488285575 2.692967397 4.124996411 - O -2.461600392 -2.548332788 -6.136463663 - O 4.032304846 0.1615989638 2.183254833 - O 2.950373053 -3.497693201 -1.006842587 - O -2.890160935 -4.797027234 -2.735024337 - O -0.5530454260 0.9229155447 -3.731304762 - O 4.179791235 4.017437813 4.278956919 - O 5.739526227 1.425194470 3.944623756 - O 0.9880769904 -0.7604526774 -5.445942665 - O -0.7486084956 1.985978908 1.249393569 - O 4.127743303 -0.2347788366 -3.149234937 - O -2.473632697 2.768053541 -1.395259589 - O -0.1244591483 -2.116525304 2.404282711 - O 0.7289599404 2.823087696 -2.190058439 - O 4.256246762 -5.427190440 -2.644365321 - O -3.178814980 -0.5080095087 -4.227026260 - O -1.449127733 5.300757151 -4.805871178 - O 3.354888164 2.192810372 -1.755887879 - O 1.773895485 -4.018946218 1.769196058 - O 1.526340980 1.384163695 2.712729747 - O 2.711847022 -2.398965345 -4.253025372 - O 6.933722687 0.9317925348E-01 -1.393249413 - O -5.605868790 -2.549819381 3.151359222 - O 0.8216420921 -4.406811363 6.516554062 - O 1.577982263 3.933584498 3.762855648 - O -2.111704555 -3.741500631 -0.2199334471 - O 0.9267596283 -1.961922761 -2.063265852 - O 4.531406395 -1.030272996 -0.5475970041 - O -0.7409881228 -1.262564938 -0.2964050042E-01 - O 3.655702591 3.021847981 0.9881351288 - H -3.777665523 5.331555748 0.9431994470 - H -5.081559801 4.589889965 1.176941208 - H -0.4319330407 3.397776023 0.6098455395 - H 0.3771680066 3.756511467 -0.6886130438 - H -2.465100347 2.433896513 3.916423056 - H -1.268422630 2.145280218 4.952533023 - H -1.892125951 -2.241300114 -6.921550352 - H -1.970751192 -3.321763556 -5.773588438 - H 4.272702465 -0.5261041483E-01 1.232006331 - H 4.044450054 -0.7605416061 2.641118578 - H 2.599609030 -3.901497878 -0.1290829886 - H 3.193541844 -4.283660537 -1.533719267 - H -2.810936889 -5.706575299 -2.297647010 - H -2.437780368 -4.128697758 -2.039293902 - H -0.1631074937 1.552649487 -3.085216951 - H -1.376497662 0.5441281298 -3.469319993 - H 3.275690956 3.832558136 3.876785770 - H 4.658397682 4.492063421 3.572146301 - H 5.125340585 2.066972479 4.346829978 - H 5.173050825 1.181883433 3.097545301 - H 1.640311295 -1.372758139 -4.989054376 - H 0.5460051771 -0.2200674841 -4.762032465 - H -0.1918494930E-02 1.490723481 1.540139285 - H -1.160434510 2.255845132 2.109428762 - H 5.022771941 -0.4369477014 -3.428066674 - H 3.540526558 -0.9184854699 -3.601521273 - H -1.533666189 2.719866842 -1.214282205 - H -2.702809252 1.808872843 -1.479288413 - H 0.6129357541 -2.593330478 2.010566667 - H 0.2650205224 -1.498386386 3.089635536 - H 0.6462674735 3.694035540 -2.685239926 - H 1.688396373 2.705110056 -1.947062487 - H 5.222354381 -5.046783784 -2.479812159 - H 4.174423465 -5.628880594 -3.593675197 - H -2.762642945 -1.221978776 -4.818975094 - H -3.603190774 0.7300500631E-01 -4.956001081 - H -1.397544651 4.470170160 -5.317451203 - H -2.102384737 5.091608895 -4.067818856 - H 3.407866914 1.433883114 -2.405072140 - H 3.971665855 2.958974449 -2.196784341 - H 1.121593849 -4.532382708 1.201805683 - H 1.975506254 -4.529708369 2.618243874 - H 2.317632973 1.070195797 2.251178263 - H 1.353926503 0.6575344673 3.364174769 - H 2.202516865 -3.257134491 -4.120009003 - H 3.305406513 -2.610047223 -5.099623653 - H 6.160156240 -0.1377521510 -0.7959389492 - H 6.748725535 -0.3942470966 -2.229276481 - H -4.756497093 -2.503186380 3.616255277 - H -5.473670540 -3.187087085 2.378336020 - H 0.8471944456 -3.675567977 7.225063577 - H -0.1420138281E-01 -4.240790351 5.988005790 - H 1.221156372 2.975331657 3.640169543 - H 1.367938732 4.126708783 4.659422420 - H -1.378562956 -4.425476683 -0.3696323561E-01 - H -1.825883900 -2.775931816 0.3497265488E-02 - H 0.1490037007 -1.821472466 -1.402406187 - H 1.725530890 -2.303319597 -1.536164972 - H 4.290409381 -1.980881450 -0.5815154798 - H 4.292116459 -0.5974736565 -1.390975676 - H -1.272645941 -0.4223472068 -0.9899683630E-01 - H -0.4032551232 -1.349180561 0.8731258684 - H 2.706732815 3.053771582 1.282007211 - H 3.542360904 2.615761796 0.2011227003E-01 + O -4.583297689 5.333952476 1.560053386 + O -0.8383817981E-01 4.218663780 0.7074111762E-01 + O -1.488285575 2.692967397 4.124996411 + O -2.461600392 -2.548332788 -6.136463663 + O 4.032304846 0.1615989638 2.183254833 + O 2.950373053 -3.497693201 -1.006842587 + O -2.890160935 -4.797027234 -2.735024337 + O -0.5530454260 0.9229155447 -3.731304762 + O 4.179791235 4.017437813 4.278956919 + O 5.739526227 1.425194470 3.944623756 + O 0.9880769904 -0.7604526774 -5.445942665 + O -0.7486084956 1.985978908 1.249393569 + O 4.127743303 -0.2347788366 -3.149234937 + O -2.473632697 2.768053541 -1.395259589 + O -0.1244591483 -2.116525304 2.404282711 + O 0.7289599404 2.823087696 -2.190058439 + O 4.256246762 -5.427190440 -2.644365321 + O -3.178814980 -0.5080095087 -4.227026260 + O -1.449127733 5.300757151 -4.805871178 + O 3.354888164 2.192810372 -1.755887879 + O 1.773895485 -4.018946218 1.769196058 + O 1.526340980 1.384163695 2.712729747 + O 2.711847022 -2.398965345 -4.253025372 + O 6.933722687 0.9317925348E-01 -1.393249413 + O -5.605868790 -2.549819381 3.151359222 + O 0.8216420921 -4.406811363 6.516554062 + O 1.577982263 3.933584498 3.762855648 + O -2.111704555 -3.741500631 -0.2199334471 + O 0.9267596283 -1.961922761 -2.063265852 + O 4.531406395 -1.030272996 -0.5475970041 + O -0.7409881228 -1.262564938 -0.2964050042E-01 + O 3.655702591 3.021847981 0.9881351288 + H -3.777665523 5.331555748 0.9431994470 + H -5.081559801 4.589889965 1.176941208 + H -0.4319330407 3.397776023 0.6098455395 + H 0.3771680066 3.756511467 -0.6886130438 + H -2.465100347 2.433896513 3.916423056 + H -1.268422630 2.145280218 4.952533023 + H -1.892125951 -2.241300114 -6.921550352 + H -1.970751192 -3.321763556 -5.773588438 + H 4.272702465 -0.5261041483E-01 1.232006331 + H 4.044450054 -0.7605416061 2.641118578 + H 2.599609030 -3.901497878 -0.1290829886 + H 3.193541844 -4.283660537 -1.533719267 + H -2.810936889 -5.706575299 -2.297647010 + H -2.437780368 -4.128697758 -2.039293902 + H -0.1631074937 1.552649487 -3.085216951 + H -1.376497662 0.5441281298 -3.469319993 + H 3.275690956 3.832558136 3.876785770 + H 4.658397682 4.492063421 3.572146301 + H 5.125340585 2.066972479 4.346829978 + H 5.173050825 1.181883433 3.097545301 + H 1.640311295 -1.372758139 -4.989054376 + H 0.5460051771 -0.2200674841 -4.762032465 + H -0.1918494930E-02 1.490723481 1.540139285 + H -1.160434510 2.255845132 2.109428762 + H 5.022771941 -0.4369477014 -3.428066674 + H 3.540526558 -0.9184854699 -3.601521273 + H -1.533666189 2.719866842 -1.214282205 + H -2.702809252 1.808872843 -1.479288413 + H 0.6129357541 -2.593330478 2.010566667 + H 0.2650205224 -1.498386386 3.089635536 + H 0.6462674735 3.694035540 -2.685239926 + H 1.688396373 2.705110056 -1.947062487 + H 5.222354381 -5.046783784 -2.479812159 + H 4.174423465 -5.628880594 -3.593675197 + H -2.762642945 -1.221978776 -4.818975094 + H -3.603190774 0.7300500631E-01 -4.956001081 + H -1.397544651 4.470170160 -5.317451203 + H -2.102384737 5.091608895 -4.067818856 + H 3.407866914 1.433883114 -2.405072140 + H 3.971665855 2.958974449 -2.196784341 + H 1.121593849 -4.532382708 1.201805683 + H 1.975506254 -4.529708369 2.618243874 + H 2.317632973 1.070195797 2.251178263 + H 1.353926503 0.6575344673 3.364174769 + H 2.202516865 -3.257134491 -4.120009003 + H 3.305406513 -2.610047223 -5.099623653 + H 6.160156240 -0.1377521510 -0.7959389492 + H 6.748725535 -0.3942470966 -2.229276481 + H -4.756497093 -2.503186380 3.616255277 + H -5.473670540 -3.187087085 2.378336020 + H 0.8471944456 -3.675567977 7.225063577 + H -0.1420138281E-01 -4.240790351 5.988005790 + H 1.221156372 2.975331657 3.640169543 + H 1.367938732 4.126708783 4.659422420 + H -1.378562956 -4.425476683 -0.3696323561E-01 + H -1.825883900 -2.775931816 0.3497265488E-02 + H 0.1490037007 -1.821472466 -1.402406187 + H 1.725530890 -2.303319597 -1.536164972 + H 4.290409381 -1.980881450 -0.5815154798 + H 4.292116459 -0.5974736565 -1.390975676 + H -1.272645941 -0.4223472068 -0.9899683630E-01 + H -0.4032551232 -1.349180561 0.8731258684 + H 2.706732815 3.053771582 1.282007211 + H 3.542360904 2.615761796 0.2011227003E-01 &END COORD &KIND H BASIS_SET SZV-GTH-PADE @@ -140,7 +143,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/untested_inputs/H2O-32-OT-2.inp b/tests/QS/untested_inputs/H2O-32-OT-2.inp index 7568b950bd..66fc9f628b 100644 --- a/tests/QS/untested_inputs/H2O-32-OT-2.inp +++ b/tests/QS/untested_inputs/H2O-32-OT-2.inp @@ -1,3 +1,7 @@ +&GLOBAL + PRINT_LEVEL LOW +&END GLOBAL + # # # This is an example for the usage of OT. @@ -6,7 +10,6 @@ # Our strategy is to generate this using a compatible minimal basis set # # - &FORCE_EVAL METHOD Quickstep &DFT @@ -36,102 +39,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583297689 5.333952476 1.560053386 - O -0.8383817981E-01 4.218663780 0.7074111762E-01 - O -1.488285575 2.692967397 4.124996411 - O -2.461600392 -2.548332788 -6.136463663 - O 4.032304846 0.1615989638 2.183254833 - O 2.950373053 -3.497693201 -1.006842587 - O -2.890160935 -4.797027234 -2.735024337 - O -0.5530454260 0.9229155447 -3.731304762 - O 4.179791235 4.017437813 4.278956919 - O 5.739526227 1.425194470 3.944623756 - O 0.9880769904 -0.7604526774 -5.445942665 - O -0.7486084956 1.985978908 1.249393569 - O 4.127743303 -0.2347788366 -3.149234937 - O -2.473632697 2.768053541 -1.395259589 - O -0.1244591483 -2.116525304 2.404282711 - O 0.7289599404 2.823087696 -2.190058439 - O 4.256246762 -5.427190440 -2.644365321 - O -3.178814980 -0.5080095087 -4.227026260 - O -1.449127733 5.300757151 -4.805871178 - O 3.354888164 2.192810372 -1.755887879 - O 1.773895485 -4.018946218 1.769196058 - O 1.526340980 1.384163695 2.712729747 - O 2.711847022 -2.398965345 -4.253025372 - O 6.933722687 0.9317925348E-01 -1.393249413 - O -5.605868790 -2.549819381 3.151359222 - O 0.8216420921 -4.406811363 6.516554062 - O 1.577982263 3.933584498 3.762855648 - O -2.111704555 -3.741500631 -0.2199334471 - O 0.9267596283 -1.961922761 -2.063265852 - O 4.531406395 -1.030272996 -0.5475970041 - O -0.7409881228 -1.262564938 -0.2964050042E-01 - O 3.655702591 3.021847981 0.9881351288 - H -3.777665523 5.331555748 0.9431994470 - H -5.081559801 4.589889965 1.176941208 - H -0.4319330407 3.397776023 0.6098455395 - H 0.3771680066 3.756511467 -0.6886130438 - H -2.465100347 2.433896513 3.916423056 - H -1.268422630 2.145280218 4.952533023 - H -1.892125951 -2.241300114 -6.921550352 - H -1.970751192 -3.321763556 -5.773588438 - H 4.272702465 -0.5261041483E-01 1.232006331 - H 4.044450054 -0.7605416061 2.641118578 - H 2.599609030 -3.901497878 -0.1290829886 - H 3.193541844 -4.283660537 -1.533719267 - H -2.810936889 -5.706575299 -2.297647010 - H -2.437780368 -4.128697758 -2.039293902 - H -0.1631074937 1.552649487 -3.085216951 - H -1.376497662 0.5441281298 -3.469319993 - H 3.275690956 3.832558136 3.876785770 - H 4.658397682 4.492063421 3.572146301 - H 5.125340585 2.066972479 4.346829978 - H 5.173050825 1.181883433 3.097545301 - H 1.640311295 -1.372758139 -4.989054376 - H 0.5460051771 -0.2200674841 -4.762032465 - H -0.1918494930E-02 1.490723481 1.540139285 - H -1.160434510 2.255845132 2.109428762 - H 5.022771941 -0.4369477014 -3.428066674 - H 3.540526558 -0.9184854699 -3.601521273 - H -1.533666189 2.719866842 -1.214282205 - H -2.702809252 1.808872843 -1.479288413 - H 0.6129357541 -2.593330478 2.010566667 - H 0.2650205224 -1.498386386 3.089635536 - H 0.6462674735 3.694035540 -2.685239926 - H 1.688396373 2.705110056 -1.947062487 - H 5.222354381 -5.046783784 -2.479812159 - H 4.174423465 -5.628880594 -3.593675197 - H -2.762642945 -1.221978776 -4.818975094 - H -3.603190774 0.7300500631E-01 -4.956001081 - H -1.397544651 4.470170160 -5.317451203 - H -2.102384737 5.091608895 -4.067818856 - H 3.407866914 1.433883114 -2.405072140 - H 3.971665855 2.958974449 -2.196784341 - H 1.121593849 -4.532382708 1.201805683 - H 1.975506254 -4.529708369 2.618243874 - H 2.317632973 1.070195797 2.251178263 - H 1.353926503 0.6575344673 3.364174769 - H 2.202516865 -3.257134491 -4.120009003 - H 3.305406513 -2.610047223 -5.099623653 - H 6.160156240 -0.1377521510 -0.7959389492 - H 6.748725535 -0.3942470966 -2.229276481 - H -4.756497093 -2.503186380 3.616255277 - H -5.473670540 -3.187087085 2.378336020 - H 0.8471944456 -3.675567977 7.225063577 - H -0.1420138281E-01 -4.240790351 5.988005790 - H 1.221156372 2.975331657 3.640169543 - H 1.367938732 4.126708783 4.659422420 - H -1.378562956 -4.425476683 -0.3696323561E-01 - H -1.825883900 -2.775931816 0.3497265488E-02 - H 0.1490037007 -1.821472466 -1.402406187 - H 1.725530890 -2.303319597 -1.536164972 - H 4.290409381 -1.980881450 -0.5815154798 - H 4.292116459 -0.5974736565 -1.390975676 - H -1.272645941 -0.4223472068 -0.9899683630E-01 - H -0.4032551232 -1.349180561 0.8731258684 - H 2.706732815 3.053771582 1.282007211 - H 3.542360904 2.615761796 0.2011227003E-01 + O -4.583297689 5.333952476 1.560053386 + O -0.8383817981E-01 4.218663780 0.7074111762E-01 + O -1.488285575 2.692967397 4.124996411 + O -2.461600392 -2.548332788 -6.136463663 + O 4.032304846 0.1615989638 2.183254833 + O 2.950373053 -3.497693201 -1.006842587 + O -2.890160935 -4.797027234 -2.735024337 + O -0.5530454260 0.9229155447 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3.655702591 3.021847981 0.9881351288 + H -3.777665523 5.331555748 0.9431994470 + H -5.081559801 4.589889965 1.176941208 + H -0.4319330407 3.397776023 0.6098455395 + H 0.3771680066 3.756511467 -0.6886130438 + H -2.465100347 2.433896513 3.916423056 + H -1.268422630 2.145280218 4.952533023 + H -1.892125951 -2.241300114 -6.921550352 + H -1.970751192 -3.321763556 -5.773588438 + H 4.272702465 -0.5261041483E-01 1.232006331 + H 4.044450054 -0.7605416061 2.641118578 + H 2.599609030 -3.901497878 -0.1290829886 + H 3.193541844 -4.283660537 -1.533719267 + H -2.810936889 -5.706575299 -2.297647010 + H -2.437780368 -4.128697758 -2.039293902 + H -0.1631074937 1.552649487 -3.085216951 + H -1.376497662 0.5441281298 -3.469319993 + H 3.275690956 3.832558136 3.876785770 + H 4.658397682 4.492063421 3.572146301 + H 5.125340585 2.066972479 4.346829978 + H 5.173050825 1.181883433 3.097545301 + H 1.640311295 -1.372758139 -4.989054376 + H 0.5460051771 -0.2200674841 -4.762032465 + H -0.1918494930E-02 1.490723481 1.540139285 + H -1.160434510 2.255845132 2.109428762 + H 5.022771941 -0.4369477014 -3.428066674 + H 3.540526558 -0.9184854699 -3.601521273 + H -1.533666189 2.719866842 -1.214282205 + H -2.702809252 1.808872843 -1.479288413 + H 0.6129357541 -2.593330478 2.010566667 + H 0.2650205224 -1.498386386 3.089635536 + H 0.6462674735 3.694035540 -2.685239926 + H 1.688396373 2.705110056 -1.947062487 + H 5.222354381 -5.046783784 -2.479812159 + H 4.174423465 -5.628880594 -3.593675197 + H -2.762642945 -1.221978776 -4.818975094 + H -3.603190774 0.7300500631E-01 -4.956001081 + H -1.397544651 4.470170160 -5.317451203 + H -2.102384737 5.091608895 -4.067818856 + H 3.407866914 1.433883114 -2.405072140 + H 3.971665855 2.958974449 -2.196784341 + H 1.121593849 -4.532382708 1.201805683 + H 1.975506254 -4.529708369 2.618243874 + H 2.317632973 1.070195797 2.251178263 + H 1.353926503 0.6575344673 3.364174769 + H 2.202516865 -3.257134491 -4.120009003 + H 3.305406513 -2.610047223 -5.099623653 + H 6.160156240 -0.1377521510 -0.7959389492 + H 6.748725535 -0.3942470966 -2.229276481 + H -4.756497093 -2.503186380 3.616255277 + H -5.473670540 -3.187087085 2.378336020 + H 0.8471944456 -3.675567977 7.225063577 + H -0.1420138281E-01 -4.240790351 5.988005790 + H 1.221156372 2.975331657 3.640169543 + H 1.367938732 4.126708783 4.659422420 + H -1.378562956 -4.425476683 -0.3696323561E-01 + H -1.825883900 -2.775931816 0.3497265488E-02 + H 0.1490037007 -1.821472466 -1.402406187 + H 1.725530890 -2.303319597 -1.536164972 + H 4.290409381 -1.980881450 -0.5815154798 + H 4.292116459 -0.5974736565 -1.390975676 + H -1.272645941 -0.4223472068 -0.9899683630E-01 + H -0.4032551232 -1.349180561 0.8731258684 + H 2.706732815 3.053771582 1.282007211 + H 3.542360904 2.615761796 0.2011227003E-01 &END COORD &KIND H BASIS_SET TZV2P-GTH-PADE @@ -143,7 +146,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/untested_inputs/H2O-32.inp b/tests/QS/untested_inputs/H2O-32.inp index 591f57f349..a1563c183b 100644 --- a/tests/QS/untested_inputs/H2O-32.inp +++ b/tests/QS/untested_inputs/H2O-32.inp @@ -1,3 +1,13 @@ +&GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL LOW + PROJECT H2O-32 + RUN_TYPE ENERGY_FORCE + &TIMINGS + THRESHOLD 0.000001 + &END TIMINGS +&END GLOBAL + &FORCE_EVAL METHOD QS &DFT @@ -11,15 +21,15 @@ EPS_DEFAULT 1.0E-12 &END QS &SCF + MAX_SCF 1 SCF_GUESS ATOMIC &OT ON MINIMIZER DIIS &END OT - MAX_SCF 1 &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF &XC &XC_FUNCTIONAL Pade @@ -32,102 +42,102 @@ &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 - O 1.251703 2.406261 7.769908 - O 1.596302 6.920128 0.656695 - O 2.957518 3.771868 1.877387 - O 0.228972 5.884026 6.532308 - O 9.023431 6.119654 0.092451 - O 7.256289 8.493641 5.772041 - O 5.090422 9.467016 0.743177 - O 6.330888 7.363471 3.747750 - O 7.763819 8.349367 9.279457 - O 8.280798 3.837153 5.799282 - O 8.878250 2.025797 1.664102 - O 9.160372 0.285100 6.871004 - O 4.962043 4.134437 0.173376 - O 2.802896 8.690383 2.435952 - O 9.123223 3.549232 8.876721 - O 1.453702 1.402538 2.358278 - O 6.536550 1.146790 7.609732 - O 2.766709 0.881503 9.544263 - O 0.856426 2.075964 5.010625 - O 6.386036 1.918950 0.242690 - O 2.733023 4.452756 5.850203 - O 4.600039 9.254314 6.575944 - O 3.665373 6.210561 3.158420 - O 3.371648 6.925594 7.476036 - O 5.287920 3.270653 6.155080 - O 5.225237 6.959594 9.582991 - O 0.846293 5.595877 3.820630 - O 9.785620 8.164617 3.657879 - O 8.509982 4.430362 2.679946 - O 1.337625 8.580920 8.272484 - O 8.054437 9.221335 1.991376 - H 1.762019 9.820429 5.528454 - H 3.095987 9.107088 5.588186 - H 0.554129 2.982634 8.082024 - H 1.771257 2.954779 7.182181 - H 2.112148 6.126321 0.798136 - H 1.776389 7.463264 1.424030 - H 3.754249 3.824017 1.349436 - H 3.010580 4.524142 2.466878 - H 0.939475 5.243834 6.571945 - H 0.515723 6.520548 5.877445 - H 9.852960 6.490366 0.393593 - H 8.556008 6.860063 -0.294256 - H 7.886607 7.941321 6.234506 - H 7.793855 9.141028 5.315813 - H 4.467366 9.971162 0.219851 - H 5.758685 10.102795 0.998994 - H 6.652693 7.917443 3.036562 - H 6.711966 7.743594 4.539279 - H 7.751955 8.745180 10.150905 - H 7.829208 9.092212 8.679343 - H 8.312540 3.218330 6.528858 - H 8.508855 4.680699 6.189990 - H 9.742249 1.704975 1.922581 - H 8.799060 2.876412 2.095861 - H 9.505360 1.161677 6.701213 - H 9.920117 -0.219794 7.161006 - H 4.749903 4.186003 -0.758595 - H 5.248010 5.018415 0.403676 - H 3.576065 9.078451 2.026264 - H 2.720238 9.146974 3.273164 - H 9.085561 4.493058 9.031660 - H 9.215391 3.166305 9.749133 - H 1.999705 2.060411 1.927796 - H 1.824184 0.564565 2.081195 - H 7.430334 0.849764 7.438978 - H 6.576029 1.537017 8.482885 - H 2.415851 1.576460 8.987338 - H 2.276957 0.099537 9.289499 - H 1.160987 1.818023 4.140602 - H 0.350256 2.874437 4.860741 - H 5.768804 2.638450 0.375264 - H 7.221823 2.257514 0.563730 - H 3.260797 5.243390 5.962382 - H 3.347848 3.732214 5.988196 - H 5.328688 9.073059 5.982269 - H 5.007063 9.672150 7.334875 - H 4.566850 6.413356 3.408312 - H 3.273115 7.061666 2.963521 - H 3.878372 7.435003 6.843607 - H 3.884673 6.966316 8.283117 - H 5.918240 3.116802 5.451335 - H 5.355924 2.495093 6.711958 - H 5.071858 7.687254 10.185667 - H 6.106394 7.112302 9.241707 - H 1.637363 5.184910 4.169264 - H 0.427645 4.908936 3.301903 - H 9.971698 7.227076 3.709104 - H 10.647901 8.579244 3.629806 - H 8.046808 5.126383 2.213838 - H 7.995317 4.290074 3.474723 - H 1.872601 7.864672 7.930401 - H 0.837635 8.186808 8.987268 - H 8.314696 10.115534 2.212519 - H 8.687134 8.667252 2.448452 + O 2.280398 9.146539 5.088696 + O 1.251703 2.406261 7.769908 + O 1.596302 6.920128 0.656695 + O 2.957518 3.771868 1.877387 + O 0.228972 5.884026 6.532308 + O 9.023431 6.119654 0.092451 + O 7.256289 8.493641 5.772041 + O 5.090422 9.467016 0.743177 + O 6.330888 7.363471 3.747750 + O 7.763819 8.349367 9.279457 + O 8.280798 3.837153 5.799282 + O 8.878250 2.025797 1.664102 + O 9.160372 0.285100 6.871004 + O 4.962043 4.134437 0.173376 + O 2.802896 8.690383 2.435952 + O 9.123223 3.549232 8.876721 + O 1.453702 1.402538 2.358278 + O 6.536550 1.146790 7.609732 + O 2.766709 0.881503 9.544263 + O 0.856426 2.075964 5.010625 + O 6.386036 1.918950 0.242690 + O 2.733023 4.452756 5.850203 + O 4.600039 9.254314 6.575944 + O 3.665373 6.210561 3.158420 + O 3.371648 6.925594 7.476036 + O 5.287920 3.270653 6.155080 + O 5.225237 6.959594 9.582991 + O 0.846293 5.595877 3.820630 + O 9.785620 8.164617 3.657879 + O 8.509982 4.430362 2.679946 + O 1.337625 8.580920 8.272484 + O 8.054437 9.221335 1.991376 + H 1.762019 9.820429 5.528454 + H 3.095987 9.107088 5.588186 + H 0.554129 2.982634 8.082024 + H 1.771257 2.954779 7.182181 + H 2.112148 6.126321 0.798136 + H 1.776389 7.463264 1.424030 + H 3.754249 3.824017 1.349436 + H 3.010580 4.524142 2.466878 + H 0.939475 5.243834 6.571945 + H 0.515723 6.520548 5.877445 + H 9.852960 6.490366 0.393593 + H 8.556008 6.860063 -0.294256 + H 7.886607 7.941321 6.234506 + H 7.793855 9.141028 5.315813 + H 4.467366 9.971162 0.219851 + H 5.758685 10.102795 0.998994 + H 6.652693 7.917443 3.036562 + H 6.711966 7.743594 4.539279 + H 7.751955 8.745180 10.150905 + H 7.829208 9.092212 8.679343 + H 8.312540 3.218330 6.528858 + H 8.508855 4.680699 6.189990 + H 9.742249 1.704975 1.922581 + H 8.799060 2.876412 2.095861 + H 9.505360 1.161677 6.701213 + H 9.920117 -0.219794 7.161006 + H 4.749903 4.186003 -0.758595 + H 5.248010 5.018415 0.403676 + H 3.576065 9.078451 2.026264 + H 2.720238 9.146974 3.273164 + H 9.085561 4.493058 9.031660 + H 9.215391 3.166305 9.749133 + H 1.999705 2.060411 1.927796 + H 1.824184 0.564565 2.081195 + H 7.430334 0.849764 7.438978 + H 6.576029 1.537017 8.482885 + H 2.415851 1.576460 8.987338 + H 2.276957 0.099537 9.289499 + H 1.160987 1.818023 4.140602 + H 0.350256 2.874437 4.860741 + H 5.768804 2.638450 0.375264 + H 7.221823 2.257514 0.563730 + H 3.260797 5.243390 5.962382 + H 3.347848 3.732214 5.988196 + H 5.328688 9.073059 5.982269 + H 5.007063 9.672150 7.334875 + H 4.566850 6.413356 3.408312 + H 3.273115 7.061666 2.963521 + H 3.878372 7.435003 6.843607 + H 3.884673 6.966316 8.283117 + H 5.918240 3.116802 5.451335 + H 5.355924 2.495093 6.711958 + H 5.071858 7.687254 10.185667 + H 6.106394 7.112302 9.241707 + H 1.637363 5.184910 4.169264 + H 0.427645 4.908936 3.301903 + H 9.971698 7.227076 3.709104 + H 10.647901 8.579244 3.629806 + H 8.046808 5.126383 2.213838 + H 7.995317 4.290074 3.474723 + H 1.872601 7.864672 7.930401 + H 0.837635 8.186808 8.987268 + H 8.314696 10.115534 2.212519 + H 8.687134 8.667252 2.448452 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH @@ -139,12 +149,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-32 - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW - &TIMINGS - THRESHOLD 0.000001 - &END - FLUSH_SHOULD_FLUSH -&END GLOBAL diff --git a/tests/QS/untested_inputs/H2O-3x3.inp b/tests/QS/untested_inputs/H2O-3x3.inp index 577d6dae48..71654b16f4 100644 --- a/tests/QS/untested_inputs/H2O-3x3.inp +++ b/tests/QS/untested_inputs/H2O-3x3.inp @@ -1,3 +1,24 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &G3X3 + ATOMS 1 2 3 + DISTANCES 1.88 1.88 3.08 + MOLECULE 1 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &END MD +&END MOTION &FORCE_EVAL METHOD Quickstep @@ -21,102 +42,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.5803850683 5.3285581925 1.5549187956 H2O - H -3.7604943795 5.3979691509 0.9957280291 H2O - H -5.1517647165 4.5818585527 1.2298067443 H2O - O -0.0853350645 4.2086283268 0.0698550959 H2O - H -0.4458356760 3.4770174657 0.6395197808 H2O - H 0.3947472610 3.8254091463 -0.7127028694 H2O - O -1.4953593399 2.6862416221 4.1232392749 H2O - H -2.4345155647 2.4676332650 3.8784356776 H2O - H -1.2283001498 2.1777287552 4.9355365617 H2O - O -2.4547186675 -2.5462518569 -6.1400653424 H2O - H -1.9310623144 -2.2135368751 -6.9177655673 H2O - H -1.9994156669 -3.3323778647 -5.7345558662 H2O - O 4.0307830323 0.1541896523 2.1832348870 H2O - H 4.2649617153 0.0030407446 1.2282232802 H2O - H 4.0298059872 -0.7109801604 2.6743693524 H2O - O 2.9508515903 -3.5021479439 -0.9984558712 H2O - H 2.6012907216 -3.8416252158 -0.1311062448 H2O - H 3.2096992927 -4.2645560904 -1.5828056040 H2O - O -2.8849943607 -4.7998943675 -2.7250617504 H2O - H -2.8290557291 -5.7128474339 -2.3337557473 H2O - H -2.4725827714 -4.1387532264 -2.1065620145 H2O - O -0.5460364145 0.9257191487 -3.7365780782 H2O - H -0.1861951294 1.5550058266 -3.0552226038 H2O - H -1.4105517068 0.5446772437 -3.4248841444 H2O - O 4.1766687626 4.0212378784 4.2744137120 H2O - H 3.2718945174 3.8104366672 3.9184934017 H2O - H 4.7089478298 4.5040316795 3.5864297165 H2O - O 5.7315517031 1.4280656998 3.9371209089 H2O - H 5.1730256551 2.0895717689 4.4272139592 H2O - H 5.2627649955 1.1327205405 3.1108382109 H2O - O 0.9873998380 -0.7627887427 -5.4453987938 H2O - H 1.6389903145 -1.3729883797 -5.0062870082 H2O - H 0.5324786527 -0.2016118829 -4.7613957454 H2O - O -0.7467108707 1.9876035461 1.2498643828 H2O - H 0.0578055475 1.4522263708 1.4862060503 H2O - H -1.2098323871 2.2891163001 2.0771136257 H2O - O 4.1274462424 -0.2387934100 -3.1480788966 H2O - H 5.0668759909 -0.4173977956 -3.4224965080 H2O - H 3.5159015303 -0.8919253175 -3.5830094373 H2O - O -2.4736367357 2.7626725932 -1.3927018967 H2O - H -1.4969645843 2.7920565667 -1.2056701571 H2O - H -2.7729095279 1.8190593913 -1.4915083335 H2O - O -0.1207862582 -2.1148716808 2.4052896788 H2O - H 0.6232723587 -2.6229265153 1.9834012325 H2O - H 0.2391236518 -1.4926147951 3.0930352850 H2O - O 0.7298256791 2.8207561294 -2.1942978719 H2O - H 0.6282747562 3.6816793625 -2.6823874580 H2O - H 1.6819763598 2.6837177050 -1.9406004319 H2O - O 4.2627814343 -5.4283037968 -2.6465168989 H2O - H 5.1724738376 -5.0651109204 -2.4724953419 H2O - H 4.1582362423 -5.6348648181 -3.6140579297 H2O - O -3.1808065581 -0.5137086531 -4.2321566700 H2O - H -2.7335388143 -1.2491157918 -4.7310161490 H2O - H -3.6213425637 0.1107343005 -4.8691275555 H2O - O -1.4496211354 5.2957026724 -4.8032453855 H2O - H -1.3655546151 4.4739626409 -5.3576901202 H2O - H -2.0835142020 5.1366854390 -4.0531614389 H2O - O 3.3570242498 2.1970113800 -1.7618362644 H2O - H 3.3774682996 1.4120915644 -2.3727501609 H2O - H 3.9192299301 2.9301340077 -2.1308741179 H2O - O 1.7707232674 -4.0183228450 1.7715689243 H2O - H 1.1317447276 -4.5304245910 1.2065989576 H2O - H 1.9692908128 -4.5243308336 2.6047913730 H2O - O 1.5287170988 1.3774649599 2.7139443575 H2O - H 2.3403053920 1.1124841766 2.2032169294 H2O - H 1.3072538829 0.6791987394 3.3870796992 H2O - O 2.7143098096 -2.4055490440 -4.2584135240 H2O - H 2.1780554306 -3.2234978648 -4.0764140187 H2O - H 3.2939072505 -2.5487698773 -5.0542071423 H2O - O 6.9280763769 0.0934274722 -1.3900127875 H2O - H 6.1842206078 -0.1104999160 -0.7616617400 H2O - H 6.7836901318 -0.3796625128 -2.2531879145 H2O - O -5.6090445955 -2.5499425427 3.1469085643 H2O - H -4.7505231730 -2.4806276893 3.6447732347 H2O - H -5.5086314918 -3.1770702063 2.3811664599 H2O - O 0.8210910565 -4.4023190606 6.5166276367 H2O - H 0.8793564364 -3.7005013196 7.2193294426 H2O - H -0.0013855913 -4.2714756767 5.9724355836 H2O - O 1.5707779801 3.9293781336 3.7646595048 H2O - H 1.2482998910 3.0043238585 3.5914100674 H2O - H 1.3722474354 4.1885036102 4.7044321349 H2O - O -2.1154986868 -3.7408042005 -0.2195744478 H2O - H -1.3853533857 -4.3917200723 -0.0381105005 H2O - H -1.8127860594 -2.8194136830 0.0020950932 H2O - O 0.9324252672 -1.9642824470 -2.0578908802 H2O - H 0.1688299440 -1.8204985567 -1.4366168761 H2O - H 1.7236072025 -2.2952831484 -1.5537058258 H2O - O 4.5323726147 -1.0281137650 -0.5493793911 H2O - H 4.2884171579 -1.9921741789 -0.5777703167 H2O - H 4.2916229813 -0.5907332698 -1.4098854670 H2O - O -0.7404716505 -1.2580518328 -0.0297493872 H2O - H -1.2736229172 -0.4216557168 -0.1067172862 H2O - H -0.3927048837 -1.3557814035 0.8972026023 H2O - O 3.6469473120 3.0213992952 0.9780366518 H2O - H 2.7258558443 3.0843010631 1.3486669565 H2O - H 3.6187847671 2.6406359692 0.0593641372 H2O + O -4.5803850683 5.3285581925 1.5549187956 H2O + H -3.7604943795 5.3979691509 0.9957280291 H2O + H -5.1517647165 4.5818585527 1.2298067443 H2O + O -0.0853350645 4.2086283268 0.0698550959 H2O + H -0.4458356760 3.4770174657 0.6395197808 H2O + H 0.3947472610 3.8254091463 -0.7127028694 H2O + O -1.4953593399 2.6862416221 4.1232392749 H2O + H -2.4345155647 2.4676332650 3.8784356776 H2O + H -1.2283001498 2.1777287552 4.9355365617 H2O + O -2.4547186675 -2.5462518569 -6.1400653424 H2O + H -1.9310623144 -2.2135368751 -6.9177655673 H2O + H -1.9994156669 -3.3323778647 -5.7345558662 H2O + O 4.0307830323 0.1541896523 2.1832348870 H2O + H 4.2649617153 0.0030407446 1.2282232802 H2O + H 4.0298059872 -0.7109801604 2.6743693524 H2O + O 2.9508515903 -3.5021479439 -0.9984558712 H2O + H 2.6012907216 -3.8416252158 -0.1311062448 H2O + H 3.2096992927 -4.2645560904 -1.5828056040 H2O + O -2.8849943607 -4.7998943675 -2.7250617504 H2O + H -2.8290557291 -5.7128474339 -2.3337557473 H2O + H -2.4725827714 -4.1387532264 -2.1065620145 H2O + O -0.5460364145 0.9257191487 -3.7365780782 H2O + H -0.1861951294 1.5550058266 -3.0552226038 H2O + H -1.4105517068 0.5446772437 -3.4248841444 H2O + O 4.1766687626 4.0212378784 4.2744137120 H2O + H 3.2718945174 3.8104366672 3.9184934017 H2O + H 4.7089478298 4.5040316795 3.5864297165 H2O + O 5.7315517031 1.4280656998 3.9371209089 H2O + H 5.1730256551 2.0895717689 4.4272139592 H2O + H 5.2627649955 1.1327205405 3.1108382109 H2O + O 0.9873998380 -0.7627887427 -5.4453987938 H2O + H 1.6389903145 -1.3729883797 -5.0062870082 H2O + H 0.5324786527 -0.2016118829 -4.7613957454 H2O + O -0.7467108707 1.9876035461 1.2498643828 H2O + H 0.0578055475 1.4522263708 1.4862060503 H2O + H -1.2098323871 2.2891163001 2.0771136257 H2O + O 4.1274462424 -0.2387934100 -3.1480788966 H2O + H 5.0668759909 -0.4173977956 -3.4224965080 H2O + H 3.5159015303 -0.8919253175 -3.5830094373 H2O + O -2.4736367357 2.7626725932 -1.3927018967 H2O + H -1.4969645843 2.7920565667 -1.2056701571 H2O + H -2.7729095279 1.8190593913 -1.4915083335 H2O + O -0.1207862582 -2.1148716808 2.4052896788 H2O + H 0.6232723587 -2.6229265153 1.9834012325 H2O + H 0.2391236518 -1.4926147951 3.0930352850 H2O + O 0.7298256791 2.8207561294 -2.1942978719 H2O + H 0.6282747562 3.6816793625 -2.6823874580 H2O + H 1.6819763598 2.6837177050 -1.9406004319 H2O + O 4.2627814343 -5.4283037968 -2.6465168989 H2O + H 5.1724738376 -5.0651109204 -2.4724953419 H2O + H 4.1582362423 -5.6348648181 -3.6140579297 H2O + O -3.1808065581 -0.5137086531 -4.2321566700 H2O + H -2.7335388143 -1.2491157918 -4.7310161490 H2O + H -3.6213425637 0.1107343005 -4.8691275555 H2O + O -1.4496211354 5.2957026724 -4.8032453855 H2O + H -1.3655546151 4.4739626409 -5.3576901202 H2O + H -2.0835142020 5.1366854390 -4.0531614389 H2O + O 3.3570242498 2.1970113800 -1.7618362644 H2O + H 3.3774682996 1.4120915644 -2.3727501609 H2O + H 3.9192299301 2.9301340077 -2.1308741179 H2O + O 1.7707232674 -4.0183228450 1.7715689243 H2O + H 1.1317447276 -4.5304245910 1.2065989576 H2O + H 1.9692908128 -4.5243308336 2.6047913730 H2O + O 1.5287170988 1.3774649599 2.7139443575 H2O + H 2.3403053920 1.1124841766 2.2032169294 H2O + H 1.3072538829 0.6791987394 3.3870796992 H2O + O 2.7143098096 -2.4055490440 -4.2584135240 H2O + H 2.1780554306 -3.2234978648 -4.0764140187 H2O + H 3.2939072505 -2.5487698773 -5.0542071423 H2O + O 6.9280763769 0.0934274722 -1.3900127875 H2O + H 6.1842206078 -0.1104999160 -0.7616617400 H2O + H 6.7836901318 -0.3796625128 -2.2531879145 H2O + O -5.6090445955 -2.5499425427 3.1469085643 H2O + H -4.7505231730 -2.4806276893 3.6447732347 H2O + H -5.5086314918 -3.1770702063 2.3811664599 H2O + O 0.8210910565 -4.4023190606 6.5166276367 H2O + H 0.8793564364 -3.7005013196 7.2193294426 H2O + H -0.0013855913 -4.2714756767 5.9724355836 H2O + O 1.5707779801 3.9293781336 3.7646595048 H2O + H 1.2482998910 3.0043238585 3.5914100674 H2O + H 1.3722474354 4.1885036102 4.7044321349 H2O + O -2.1154986868 -3.7408042005 -0.2195744478 H2O + H -1.3853533857 -4.3917200723 -0.0381105005 H2O + H -1.8127860594 -2.8194136830 0.0020950932 H2O + O 0.9324252672 -1.9642824470 -2.0578908802 H2O + H 0.1688299440 -1.8204985567 -1.4366168761 H2O + H 1.7236072025 -2.2952831484 -1.5537058258 H2O + O 4.5323726147 -1.0281137650 -0.5493793911 H2O + H 4.2884171579 -1.9921741789 -0.5777703167 H2O + H 4.2916229813 -0.5907332698 -1.4098854670 H2O + O -0.7404716505 -1.2580518328 -0.0297493872 H2O + H -1.2736229172 -0.4216557168 -0.1067172862 H2O + H -0.3927048837 -1.3557814035 0.8972026023 H2O + O 3.6469473120 3.0213992952 0.9780366518 H2O + H 2.7258558443 3.0843010631 1.3486669565 H2O + H 3.6187847671 2.6406359692 0.0593641372 H2O &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -128,24 +149,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT H2O - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.88 1.88 3.08 - MOLECULE 1 - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/QS/untested_inputs/H2O-force.inp b/tests/QS/untested_inputs/H2O-force.inp index 161c970d4d..8ee0517548 100644 --- a/tests/QS/untested_inputs/H2O-force.inp +++ b/tests/QS/untested_inputs/H2O-force.inp @@ -1,3 +1,7 @@ +&GLOBAL + PRINT_LEVEL LOW + RUN_TYPE GEO_OPT +&END GLOBAL &FORCE_EVAL METHOD Quickstep @@ -10,11 +14,11 @@ &END QS &SCF EPS_SCF 1.0E-6 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.4 - &END SCF_GUESS atomic + &MIXING + ALPHA 0.4 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &XC &XC_FUNCTIONAL BLYP @@ -30,9 +34,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - H 0.4981961107 -0.3770945797 1.3666688006 - O 0.4999225435 0.6139278384 0.4293782021 - H 0.4982568408 1.5974998458 1.3759387319 + H 0.4981961107 -0.3770945797 1.3666688006 + O 0.4999225435 0.6139278384 0.4293782021 + H 0.4982568408 1.5974998458 1.3759387319 &END COORD &KIND H BASIS_SET DZVP-GTH-BLYP @@ -44,8 +48,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/untested_inputs/H2O-geoopt.inp b/tests/QS/untested_inputs/H2O-geoopt.inp index 4deee496a1..745c661d7b 100644 --- a/tests/QS/untested_inputs/H2O-geoopt.inp +++ b/tests/QS/untested_inputs/H2O-geoopt.inp @@ -1,3 +1,15 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 30 + OPTIMIZER BFGS + &END GEO_OPT +&END MOTION &FORCE_EVAL METHOD Quickstep @@ -20,9 +32,9 @@ ABC 10.0 10.0 10.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -34,15 +46,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT H2O - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 30 - OPTIMIZER BFGS - &END GEO_OPT -&END MOTION diff --git a/tests/QS/untested_inputs/H2O-md.inp b/tests/QS/untested_inputs/H2O-md.inp index 90004fa4fd..1200b7e6da 100644 --- a/tests/QS/untested_inputs/H2O-md.inp +++ b/tests/QS/untested_inputs/H2O-md.inp @@ -1,3 +1,25 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-md + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVT + STEPS 5 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON 1000. + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION &FORCE_EVAL METHOD Quickstep @@ -27,12 +49,12 @@ ABC 6.000 6.000 6.000 &END CELL &COORD - O -4.583297689 5.333952476 1.560053386 - O -4.583297689 8.333952476 1.560053386 - H -3.777665523 5.331555748 0.9431994470 - H -5.081559801 4.589889965 1.176941208 - H -3.777665523 8.331555748 0.9431994470 - H -5.081559801 7.589889965 1.176941208 + O -4.583297689 5.333952476 1.560053386 + O -4.583297689 8.333952476 1.560053386 + H -3.777665523 5.331555748 0.9431994470 + H -5.081559801 4.589889965 1.176941208 + H -3.777665523 8.331555748 0.9431994470 + H -5.081559801 7.589889965 1.176941208 &END COORD &KIND O BASIS_SET DZVP-GTH-PADE @@ -44,25 +66,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT H2O-md - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 5 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 1000. - MTS 2 - &END NOSE - &END - &END MD -&END MOTION diff --git a/tests/QS/untested_inputs/H2O-meta.inp b/tests/QS/untested_inputs/H2O-meta.inp index 7319ef627f..0c93e84845 100644 --- a/tests/QS/untested_inputs/H2O-meta.inp +++ b/tests/QS/untested_inputs/H2O-meta.inp @@ -1,3 +1,41 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O + RUN_TYPE MD +&END GLOBAL + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS + NCOLVAR 1 + NT_HILLS 50 + WW 1.0e-3 + &COLVAR COORD + ATOMS_FROM 1 1 + ATOMS_TO 2 2 3 + LAMBDA 0.1 + MASS 10.0 + R_0 2.3 + SCALE 0.02 + &END COLVAR + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVT + STEPS 1000 + TEMPERATURE 300.0 + TIMESTEP 0.5 + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON 100.0 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION &FORCE_EVAL METHOD Quickstep @@ -20,9 +58,9 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -34,41 +72,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT H2O - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVT - STEPS 1000 - TIMESTEP 0.5 - TEMPERATURE 300.0 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 100.0 - MTS 2 - &END NOSE - &END - &END MD - &FREE_ENERGY - &METADYN - DO_HILLS - NCOLVAR 1 - NT_HILLS 50 - WW 1.0e-3 - &COLVAR COORD - ATOMS_FROM 1 1 - ATOMS_TO 2 2 3 - LAMBDA 0.1 - MASS 10.0 - R_0 2.3 - SCALE 0.02 - &END COLVAR - &END METADYN - &END -&END MOTION diff --git a/tests/QS/untested_inputs/H2O.inp b/tests/QS/untested_inputs/H2O.inp index 9ef94d3857..efc084417c 100644 --- a/tests/QS/untested_inputs/H2O.inp +++ b/tests/QS/untested_inputs/H2O.inp @@ -1,3 +1,9 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -5,15 +11,15 @@ CUTOFF 280 &END MGRID &QS - METHOD GAPW EPS_DEFAULT 1.0E-12 + METHOD GAPW &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 3.0E-7 MAX_SCF 50 + SCF_GUESS ATOMIC &DIAGONALIZATION - ALGORITHM STANDARD + ALGORITHM STANDARD &END DIAGONALIZATION &END SCF &XC @@ -26,9 +32,9 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-BLYP @@ -40,8 +46,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/untested_inputs/H2O_DB.inp b/tests/QS/untested_inputs/H2O_DB.inp index a1d7a4f804..de0b85b86d 100644 --- a/tests/QS/untested_inputs/H2O_DB.inp +++ b/tests/QS/untested_inputs/H2O_DB.inp @@ -1,3 +1,7 @@ +&GLOBAL + PRINT_LEVEL LOW + RUN_TYPE GEO_OPT +&END GLOBAL &FORCE_EVAL METHOD Quickstep @@ -11,11 +15,11 @@ &SCF CHOLESKY OFF EPS_SCF 1.0E-5 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.4 - &END SCF_GUESS ATOMIC + &MIXING + ALPHA 0.4 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &XC &XC_FUNCTIONAL Pade @@ -27,9 +31,9 @@ ABC 10.0 10.0 10.0 &END CELL &COORD - H 0.000000 -0.757136 0.520545 - O 0.000000 0.000000 -0.065587 - H 0.000000 0.757136 0.520545 + H 0.000000 -0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZV-GTH-PADE @@ -41,8 +45,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/untested_inputs/H2O_MC.inp b/tests/QS/untested_inputs/H2O_MC.inp index dcf5e545ff..0757c9e273 100644 --- a/tests/QS/untested_inputs/H2O_MC.inp +++ b/tests/QS/untested_inputs/H2O_MC.inp @@ -1,3 +1,27 @@ +&GLOBAL + PRINT_LEVEL SILENT + PROJECT H2O_MC + RUN_TYPE MC +&END GLOBAL + +&MOTION + &MC + IUPTRANS 100 + IUPVOLUME 100 + LSTOP no + NCHAIN 1 + NSTEP 100 + NUNITS 3 + PMTRAION 0.33 + PMTRANS 0.67 + PMVOLUME 0.00 + PRESSURE 1.013 + RMROT 0.4 + RMTRANS 0.1 + RMVOLUME 0.1 + TEMPERATURE 300.0 + &END MC +&END MOTION &FORCE_EVAL METHOD Quickstep @@ -20,9 +44,9 @@ ABC 3.9 3.9 3.9 &END CELL &COORD - O 1.6774918793 2.2042975373 1.3640308195 H2O - H 2.6143994504 2.4469685171 1.5840708590 H2O - H 1.6462175039 1.4956665766 0.7199456473 H2O + O 1.6774918793 2.2042975373 1.3640308195 H2O + H 2.6143994504 2.4469685171 1.5840708590 H2O + H 1.6462175039 1.4956665766 0.7199456473 H2O &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -34,27 +58,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT H2O_MC - RUN_TYPE MC - PRINT_LEVEL SILENT -&END GLOBAL -&MOTION - &MC - IUPTRANS 100 - IUPVOLUME 100 - LSTOP no - NCHAIN 1 - NSTEP 100 - NUNITS 3 - PMTRAION 0.33 - PMTRANS 0.67 - PMVOLUME 0.00 - PRESSURE 1.013 - RMROT 0.4 - RMTRANS 0.1 - RMVOLUME 0.1 - TEMPERATURE 300.0 - &END MC -&END MOTION diff --git a/tests/QS/untested_inputs/H2O_MC_2.inp b/tests/QS/untested_inputs/H2O_MC_2.inp index cd24f7ea1c..8655b97e6d 100644 --- a/tests/QS/untested_inputs/H2O_MC_2.inp +++ b/tests/QS/untested_inputs/H2O_MC_2.inp @@ -1,3 +1,28 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_MC + RUN_TYPE MC +&END GLOBAL + +&MOTION + &MC + IUPTRANS 10 + IUPVOLUME 10 + LSTOP yes + NCHAIN 2 + NSTEP 4 + NUNITS 3 + PMTRAION 0.33 + PMTRANS 0.67 + PMVOLUME 0.00 + PROGRAM traditional + RMION 0.2 + RMROT 0.4 + RMTRANS 0.2 + RMVOLUME 1.0 + TEMP 300.0 + &END MC +&END MOTION &FORCE_EVAL METHOD Quickstep @@ -20,12 +45,12 @@ ABC 3.9 3.9 3.9 &END CELL &COORD - O 0.000000000 0.000000000 0.000000000 H2O - H 0.921645314 0.000000000 -0.252880139 H2O - H -0.229129946 0.926630000 0.000000000 H2O - O 1.900000000 0.000000000 0.000000000 H2O - H 2.857200000 0.000000000 0.000000000 H2O - H 1.660010000 0.926630000 0.000000000 H2O + O 0.000000000 0.000000000 0.000000000 H2O + H 0.921645314 0.000000000 -0.252880139 H2O + H -0.229129946 0.926630000 0.000000000 H2O + O 1.900000000 0.000000000 0.000000000 H2O + H 2.857200000 0.000000000 0.000000000 H2O + H 1.660010000 0.926630000 0.000000000 H2O &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -37,28 +62,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT H2O_MC - RUN_TYPE MC - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MC - IUPTRANS 10 - IUPVOLUME 10 - LSTOP yes - NCHAIN 2 - NSTEP 4 - NUNITS 3 - PMTRAION 0.33 - PMTRANS 0.67 - PMVOLUME 0.00 - PROGRAM traditional - RMION 0.2 - RMROT 0.4 - RMTRANS 0.2 - RMVOLUME 1.0 - TEMP 300.0 - &END MC -&END MOTION diff --git a/tests/QS/untested_inputs/H2O_tddfpt.inp b/tests/QS/untested_inputs/H2O_tddfpt.inp index 9f709a78cd..a30f993313 100644 --- a/tests/QS/untested_inputs/H2O_tddfpt.inp +++ b/tests/QS/untested_inputs/H2O_tddfpt.inp @@ -1,9 +1,14 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O + RUN_TYPE SPECTRA +&END GLOBAL &FORCE_EVAL METHOD Quickstep &DFT - EXCITATIONS tddfpt BASIS_SET_FILE_NAME GTH_BASIS_SETS + EXCITATIONS tddfpt &MGRID CUTOFF 160 &END MGRID @@ -11,11 +16,11 @@ &END QS &SCF EPS_SCF 1.0E-5 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.4 - &END SCF_GUESS ATOMIC + &MIXING + ALPHA 0.4 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &TDDFPT INVERT_S Y @@ -24,10 +29,10 @@ NEV 3 OE_CORR SAOP REORTHO 2 - RES_ETYPE SINGLETS RESTARTS 2 + RES_ETYPE SINGLETS &XC - &XC_FUNCTIONAL PBE + &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &END TDDFPT @@ -41,9 +46,9 @@ ABC 10.0 10.0 10.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET AUG-DZVP-GTH @@ -57,9 +62,3 @@ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT H2O - RUN_TYPE SPECTRA - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/untested_inputs/NO2_lsd.inp b/tests/QS/untested_inputs/NO2_lsd.inp index 71167943b5..489a5bb229 100644 --- a/tests/QS/untested_inputs/NO2_lsd.inp +++ b/tests/QS/untested_inputs/NO2_lsd.inp @@ -1,3 +1,6 @@ +&GLOBAL + PRINT_LEVEL MEDIUM +&END GLOBAL &FORCE_EVAL METHOD Quickstep @@ -15,11 +18,11 @@ EPS_DIIS 0.4 EPS_SCF 3.0E-6 MAX_SCF 150 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.4 - &END SCF_GUESS ATOMIC + &MIXING + ALPHA 0.4 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &XC &XC_FUNCTIONAL Pade @@ -31,9 +34,9 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O 3.71590 2.5 2.5 - O 1.65536 3.37465 2.5 - N 2.5 2.5 2.5 + O 3.71590 2.5 2.5 + O 1.65536 3.37465 2.5 + N 2.5 2.5 2.5 &END COORD &KIND O BASIS_SET DZVP-GTH-PADE @@ -45,7 +48,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/untested_inputs/O2.inp b/tests/QS/untested_inputs/O2.inp index a148fa2c33..d0693d7c1b 100644 --- a/tests/QS/untested_inputs/O2.inp +++ b/tests/QS/untested_inputs/O2.inp @@ -1,3 +1,7 @@ +&GLOBAL + PRINT_LEVEL LOW + RUN_TYPE WFN_OPT +&END GLOBAL &FORCE_EVAL METHOD Quickstep @@ -11,11 +15,11 @@ &END QS &SCF EPS_SCF 1.0E-5 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.4 - &END SCF_GUESS ATOMIC + &MIXING + ALPHA 0.4 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &XC &XC_FUNCTIONAL Pade @@ -27,8 +31,8 @@ ABC 10.0 10.0 10.0 &END CELL &COORD - O 0.000000 0.000000 0.608000 - O 0.000000 0.000000 -0.608000 + O 0.000000 0.000000 0.608000 + O 0.000000 0.000000 -0.608000 &END COORD &KIND O BASIS_SET DZVP-GTH-PADE @@ -36,8 +40,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - - RUN_TYPE WFN_OPT - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/QS/untested_inputs/dim_6-31Gs_xas.inp b/tests/QS/untested_inputs/dim_6-31Gs_xas.inp index 9891e0898f..cad4df2751 100644 --- a/tests/QS/untested_inputs/dim_6-31Gs_xas.inp +++ b/tests/QS/untested_inputs/dim_6-31Gs_xas.inp @@ -1,9 +1,14 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT xas_6-31Gs + RUN_TYPE WFN_OPT +&END GLOBAL &FORCE_EVAL METHOD Quickstep &DFT - LSD BASIS_SET_FILE_NAME /users/marcella/basis/ALL_BASIS_SETS + LSD POTENTIAL_FILE_NAME /users/marcella/basis/POTENTIAL &MGRID CUTOFF 280 @@ -11,11 +16,11 @@ &END MGRID &QS ALPHA0_H 10 - EPS_GVG 1.0E-8 - EPS_PGF_ORB 1.0E-8 EPSFIT 1.E-4 EPSISO 1.0E-12 EPSRHO0 1.E-8 + EPS_GVG 1.0E-8 + EPS_PGF_ORB 1.0E-8 LMAXN0 4 LMAXN1 6 METHOD GAPW @@ -25,11 +30,11 @@ EPS_DIIS 0.4 EPS_SCF 5.0E-7 MAX_SCF 20 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.4 - &END SCF_GUESS ATOMIC + &MIXING + ALPHA 0.4 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &XAS ATOMS_LIST 1 4 @@ -53,12 +58,12 @@ ABC 10.0 10.0 10.0 &END CELL &COORD - O -1.5574991518 5.5615110942 1.6017385036 - H -1.1071155404 4.9123357898 1.0055969642 - H -2.4841650102 5.5320929304 1.2848208725 - O -0.0936672407 3.6972834592 -0.0942506957 - H 0.3514665955 3.1856287764 0.6144874465 - H 0.6019083928 4.3150027824 -0.4056961815 + O -1.5574991518 5.5615110942 1.6017385036 + H -1.1071155404 4.9123357898 1.0055969642 + H -2.4841650102 5.5320929304 1.2848208725 + O -0.0936672407 3.6972834592 -0.0942506957 + H 0.3514665955 3.1856287764 0.6144874465 + H 0.6019083928 4.3150027824 -0.4056961815 &END COORD &KIND O BASIS_SET 6-31G* @@ -74,9 +79,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT xas_6-31Gs - RUN_TYPE WFN_OPT - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/untested_inputs/molecular_states.inp b/tests/QS/untested_inputs/molecular_states.inp index c7a13ca246..c0b5b727a9 100644 --- a/tests/QS/untested_inputs/molecular_states.inp +++ b/tests/QS/untested_inputs/molecular_states.inp @@ -1,3 +1,7 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT molecular_states +&END GLOBAL &FORCE_EVAL METHOD Quickstep @@ -9,11 +13,11 @@ &END QS &SCF EPS_SCF 1.0E-5 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.4 - &END SCF_GUESS ATOMIC + &MIXING + ALPHA 0.4 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &XC &XC_FUNCTIONAL Pade @@ -34,13 +38,8 @@ &END KIND &TOPOLOGY CONNECTIVITY generate - COORD_FILE_NAME sample_pdb/water_32.pdb COORDINATE pdb + COORD_FILE_NAME sample_pdb/water_32.pdb &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT molecular_states - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/untested_inputs/phaseA.inp b/tests/QS/untested_inputs/phaseA.inp index 611e16cbf6..a0ce7cce2b 100644 --- a/tests/QS/untested_inputs/phaseA.inp +++ b/tests/QS/untested_inputs/phaseA.inp @@ -1,3 +1,6 @@ +&GLOBAL + PRINT_LEVEL MEDIUM +&END GLOBAL &FORCE_EVAL METHOD Quickstep @@ -12,11 +15,11 @@ &SCF EPS_SCF 1.0E-6 MAX_SCF 2 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.05 - &END SCF_GUESS ATOMIC + &MIXING + ALPHA 0.05 + METHOD DIRECT_P_MIXING + &END MIXING &OT OFF MINIMIZER DIIS N_DIIS 7 @@ -32,122 +35,122 @@ ABC 13.61444 7.8603 9.573 &END CELL &COORD - Mg 0.12661 6.0170 1.0788 - Mg 0.561595619 4.610458851 3.692306042 - Mg 1.532985806 1.031271338 1.078877091 - Mg 1.659600139 7.048331018 5.865376949 - Mg 2.269073248 3.930150032 0 - Mg 2.53364706 2.111276627 3.692306042 - Mg 3.095242739 6.721735533 8.478806496 - Mg 3.711976767 5.068714619 3.692306042 - Mg 4.273572445 1.818873405 8.478806496 - Mg 4.538146496 0 4.786499977 - Mg 5.147619247 4.742118835 1.078877091 - Mg 5.274233818 2.898878574 5.865376949 - Mg 6.245624065 7.179991062 8.478806496 - Mg 6.680605412 5.773390467 5.865376949 - Mg 6.933833768 2.086909803 1.078877091 - Mg 7.3688151 0.680308851 3.692306042 - Mg 8.340205287 4.961421338 1.078877091 - Mg 8.46681962 3.118181018 5.865376949 - Mg 9.076292729 0 0 - Mg 9.340866541 6.041426627 3.692306042 - Mg 9.90246222 2.791585533 8.478806496 - Mg 10.51919625 1.138564619 3.692306042 - Mg 11.08079193 5.749023405 8.478806496 - Mg 11.34536598 3.93015 4.786499977 - Mg 11.95483873 0.811968835 1.078877091 - Mg 12.0814533 6.829028574 5.865376949 - Mg 13.05284355 3.249841062 8.478806496 - Mg 13.48782489 1.843240467 5.865376949 - Si 0 0 3.846431494 - Si 0 0 8.632931709 - Si 2.269073248 3.930150032 6.453159332 - Si 4.538146496 0 1.666659355 - Si 6.807219481 3.93015 3.846431494 - Si 6.807219481 3.93015 8.632931709 - Si 9.076292729 0 6.453159332 - Si 11.34536598 3.93015 1.666659355 - O 0 0 2.223807812 - O 0 0 7.010307789 - O 0.18651782 6.395140171 4.556747913 - O 0.672553301 4.502379894 9.423661232 - O 1.083028674 2.941717386 7.007435799 - O 1.159950256 2.762895346 2.295605421 - O 1.175606847 0.89410913 4.556747913 - O 1.362124562 7.289249177 9.343248367 - O 1.812762499 5.474306107 2.295605421 - O 2.006087542 5.451510906 7.007435799 - O 2.269073248 3.930150032 4.786499977 - O 2.571767569 2.261408329 9.423661232 - O 2.972712755 0.376901388 7.082105637 - O 3.089116096 0.532928348 2.22093606 - O 3.244320869 6.763788159 4.637161255 - O 3.562898636 5.026661873 9.423661232 - O 3.71810317 3.397221565 7.007435799 - O 3.83450675 3.553248644 2.295605421 - O 4.235452175 1.668741703 4.637161255 - O 4.538146496 0 0 - O 4.801131725 6.338938887 2.22093606 - O 4.994456768 6.316144045 7.082105637 - O 5.445095062 4.501200676 4.556747913 - O 5.631612778 3.036040783 9.343248367 - O 5.647269249 1.167254567 7.082105637 - O 5.724190712 0.988432705 2.22093606 - O 6.134665966 7.288070138 4.637161255 - O 6.62070179 5.395309861 9.343248367 - O 6.807219481 3.93015 2.223807812 - O 6.807219481 3.93015 7.010307789 - O 6.993737301 2.464990171 4.556747913 - O 7.479772782 0.572229894 9.423661232 - O 7.890248155 6.871867386 7.007435799 - O 7.967169737 6.693045346 2.295605421 - O 7.982826328 4.82425913 4.556747913 - O 8.169344043 3.359099177 9.343248367 - O 8.61998198 1.544156107 2.295605421 - O 8.813307023 1.521360906 7.007435799 - O 9.076292729 0 4.786499977 - O 9.37898705 6.191558329 9.423661232 - O 9.779932236 4.307051388 7.082105637 - O 9.896335577 4.463078348 2.22093606 - O 10.05154035 2.833638159 4.637161255 - O 10.37011812 1.096511873 9.423661232 - O 10.52532265 7.327371565 7.007435799 - O 10.64172623 7.483398644 2.295605421 - O 11.04267166 5.598891703 4.637161255 - O 11.34536598 3.93015 0 - O 11.60835121 2.408788887 2.22093606 - O 11.80167625 2.385994045 7.082105637 - O 12.25231454 0.571050676 4.556747913 - O 12.43883226 6.966190783 9.343248367 - O 12.45448873 5.097404567 7.082105637 - O 12.53141019 4.918582705 2.22093606 - O 12.94188545 3.357920138 4.637161255 - O 13.42792127 1.465159861 9.343248367 - H 0.258674353 2.688222647 2.297519922 - H 1.095962286 4.91661787 8.663564682 - H 2.001322508 2.420972347 8.663564682 - H 2.198731899 6.292170048 2.297519922 - H 2.457406282 1.12009275 7.084020138 - H 3.097284794 7.337590034 3.877064943 - H 3.709934711 4.452859879 8.663564682 - H 4.349813461 2.810057163 2.297519922 - H 4.608487606 5.498279746 7.084020138 - H 4.805896759 1.509177566 3.877064943 - H 5.711256981 6.873832341 3.877064943 - H 6.548545361 1.241927385 7.084020138 - H 7.065893834 6.618372647 2.297519922 - H 7.903181767 0.98646787 8.663564682 - H 8.808541989 6.351122347 8.663564682 - H 9.00595138 2.362020048 2.297519922 - H 9.264625763 5.05024275 7.084020138 - H 9.904504275 3.407440034 3.877064943 - H 10.51715419 0.522709879 8.663564682 - H 11.15703294 6.740207163 2.297519922 - H 11.41570709 1.568129746 7.084020138 - H 11.61311624 5.439327566 3.877064943 - H 12.51847646 2.943682341 3.877064943 - H 13.35576484 5.172077385 7.084020138 + Mg 0.12661 6.0170 1.0788 + Mg 0.561595619 4.610458851 3.692306042 + Mg 1.532985806 1.031271338 1.078877091 + Mg 1.659600139 7.048331018 5.865376949 + Mg 2.269073248 3.930150032 0 + Mg 2.53364706 2.111276627 3.692306042 + Mg 3.095242739 6.721735533 8.478806496 + Mg 3.711976767 5.068714619 3.692306042 + Mg 4.273572445 1.818873405 8.478806496 + Mg 4.538146496 0 4.786499977 + Mg 5.147619247 4.742118835 1.078877091 + Mg 5.274233818 2.898878574 5.865376949 + Mg 6.245624065 7.179991062 8.478806496 + Mg 6.680605412 5.773390467 5.865376949 + Mg 6.933833768 2.086909803 1.078877091 + Mg 7.3688151 0.680308851 3.692306042 + Mg 8.340205287 4.961421338 1.078877091 + Mg 8.46681962 3.118181018 5.865376949 + Mg 9.076292729 0 0 + Mg 9.340866541 6.041426627 3.692306042 + Mg 9.90246222 2.791585533 8.478806496 + Mg 10.51919625 1.138564619 3.692306042 + Mg 11.08079193 5.749023405 8.478806496 + Mg 11.34536598 3.93015 4.786499977 + Mg 11.95483873 0.811968835 1.078877091 + Mg 12.0814533 6.829028574 5.865376949 + Mg 13.05284355 3.249841062 8.478806496 + Mg 13.48782489 1.843240467 5.865376949 + Si 0 0 3.846431494 + Si 0 0 8.632931709 + Si 2.269073248 3.930150032 6.453159332 + Si 4.538146496 0 1.666659355 + Si 6.807219481 3.93015 3.846431494 + Si 6.807219481 3.93015 8.632931709 + Si 9.076292729 0 6.453159332 + Si 11.34536598 3.93015 1.666659355 + O 0 0 2.223807812 + O 0 0 7.010307789 + O 0.18651782 6.395140171 4.556747913 + O 0.672553301 4.502379894 9.423661232 + O 1.083028674 2.941717386 7.007435799 + O 1.159950256 2.762895346 2.295605421 + O 1.175606847 0.89410913 4.556747913 + O 1.362124562 7.289249177 9.343248367 + O 1.812762499 5.474306107 2.295605421 + O 2.006087542 5.451510906 7.007435799 + O 2.269073248 3.930150032 4.786499977 + O 2.571767569 2.261408329 9.423661232 + O 2.972712755 0.376901388 7.082105637 + O 3.089116096 0.532928348 2.22093606 + O 3.244320869 6.763788159 4.637161255 + O 3.562898636 5.026661873 9.423661232 + O 3.71810317 3.397221565 7.007435799 + O 3.83450675 3.553248644 2.295605421 + O 4.235452175 1.668741703 4.637161255 + O 4.538146496 0 0 + O 4.801131725 6.338938887 2.22093606 + O 4.994456768 6.316144045 7.082105637 + O 5.445095062 4.501200676 4.556747913 + O 5.631612778 3.036040783 9.343248367 + O 5.647269249 1.167254567 7.082105637 + O 5.724190712 0.988432705 2.22093606 + O 6.134665966 7.288070138 4.637161255 + O 6.62070179 5.395309861 9.343248367 + O 6.807219481 3.93015 2.223807812 + O 6.807219481 3.93015 7.010307789 + O 6.993737301 2.464990171 4.556747913 + O 7.479772782 0.572229894 9.423661232 + O 7.890248155 6.871867386 7.007435799 + O 7.967169737 6.693045346 2.295605421 + O 7.982826328 4.82425913 4.556747913 + O 8.169344043 3.359099177 9.343248367 + O 8.61998198 1.544156107 2.295605421 + O 8.813307023 1.521360906 7.007435799 + O 9.076292729 0 4.786499977 + O 9.37898705 6.191558329 9.423661232 + O 9.779932236 4.307051388 7.082105637 + O 9.896335577 4.463078348 2.22093606 + O 10.05154035 2.833638159 4.637161255 + O 10.37011812 1.096511873 9.423661232 + O 10.52532265 7.327371565 7.007435799 + O 10.64172623 7.483398644 2.295605421 + O 11.04267166 5.598891703 4.637161255 + O 11.34536598 3.93015 0 + O 11.60835121 2.408788887 2.22093606 + O 11.80167625 2.385994045 7.082105637 + O 12.25231454 0.571050676 4.556747913 + O 12.43883226 6.966190783 9.343248367 + O 12.45448873 5.097404567 7.082105637 + O 12.53141019 4.918582705 2.22093606 + O 12.94188545 3.357920138 4.637161255 + O 13.42792127 1.465159861 9.343248367 + H 0.258674353 2.688222647 2.297519922 + H 1.095962286 4.91661787 8.663564682 + H 2.001322508 2.420972347 8.663564682 + H 2.198731899 6.292170048 2.297519922 + H 2.457406282 1.12009275 7.084020138 + H 3.097284794 7.337590034 3.877064943 + H 3.709934711 4.452859879 8.663564682 + H 4.349813461 2.810057163 2.297519922 + H 4.608487606 5.498279746 7.084020138 + H 4.805896759 1.509177566 3.877064943 + H 5.711256981 6.873832341 3.877064943 + H 6.548545361 1.241927385 7.084020138 + H 7.065893834 6.618372647 2.297519922 + H 7.903181767 0.98646787 8.663564682 + H 8.808541989 6.351122347 8.663564682 + H 9.00595138 2.362020048 2.297519922 + H 9.264625763 5.05024275 7.084020138 + H 9.904504275 3.407440034 3.877064943 + H 10.51715419 0.522709879 8.663564682 + H 11.15703294 6.740207163 2.297519922 + H 11.41570709 1.568129746 7.084020138 + H 11.61311624 5.439327566 3.877064943 + H 12.51847646 2.943682341 3.877064943 + H 13.35576484 5.172077385 7.084020138 &END COORD &KIND H BASIS_SET DZV-GTH-BLYP @@ -168,7 +171,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/untested_inputs/pyridine.inp b/tests/QS/untested_inputs/pyridine.inp index 0fd6e8e018..42b7d40df3 100644 --- a/tests/QS/untested_inputs/pyridine.inp +++ b/tests/QS/untested_inputs/pyridine.inp @@ -1,3 +1,17 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT pyridine + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 5 + TEMPERATURE 300.0 + TIMESTEP 0.1 + &END MD +&END MOTION &FORCE_EVAL METHOD Quickstep @@ -20,20 +34,20 @@ ABC 10.0 10.0 10.0 &END CELL &COORD - N 0.000000 0.000000 1.412741 PYRI - C 0.000000 0.000000 -1.379003 PYRI - C 0.000000 1.138967 0.719513 PYRI - C 0.000000 -1.138967 0.719513 PYRI - C 0.000000 1.193378 -0.669793 PYRI - C 0.000000 -1.193378 -0.669793 PYRI - H 0.000000 0.000000 -2.461129 PYRI - H 0.000000 2.053434 1.302620 PYRI - H 0.000000 -2.053434 1.302620 PYRI - H 0.000000 2.148072 -1.177959 PYRI - H 0.000000 -2.148072 -1.177959 PYRI - O 5.000000 0.000000 -0.065587 H2O - H 5.000000 -0.757136 0.520545 H2O - H 5.000000 0.757136 0.520545 H2O + N 0.000000 0.000000 1.412741 PYRI + C 0.000000 0.000000 -1.379003 PYRI + C 0.000000 1.138967 0.719513 PYRI + C 0.000000 -1.138967 0.719513 PYRI + C 0.000000 1.193378 -0.669793 PYRI + C 0.000000 -1.193378 -0.669793 PYRI + H 0.000000 0.000000 -2.461129 PYRI + H 0.000000 2.053434 1.302620 PYRI + H 0.000000 -2.053434 1.302620 PYRI + H 0.000000 2.148072 -1.177959 PYRI + H 0.000000 -2.148072 -1.177959 PYRI + O 5.000000 0.000000 -0.065587 H2O + H 5.000000 -0.757136 0.520545 H2O + H 5.000000 0.757136 0.520545 H2O &END COORD &KIND H BASIS_SET DZVP-GTH-PADE @@ -53,17 +67,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT pyridine - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 5 - TIMESTEP 0.1 - TEMPERATURE 300.0 - &END MD -&END MOTION diff --git a/tests/SE/regtest-2-1/H2O-MNDO.inp b/tests/SE/regtest-2-1/H2O-MNDO.inp index d2c4e5c229..618c1f1279 100644 --- a/tests/SE/regtest-2-1/H2O-MNDO.inp +++ b/tests/SE/regtest-2-1/H2O-MNDO.inp @@ -1,11 +1,14 @@ +&GLOBAL + PROJECT H2O-MNDO +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD MNDO &SE - - &END + &END SE &END QS &SCF EPS_SCF 1.0E-5 @@ -18,12 +21,9 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-MNDO -&END GLOBAL diff --git a/tests/SE/regtest-2-1/H2O-PDDG.inp b/tests/SE/regtest-2-1/H2O-PDDG.inp index 0c511ad379..05d044845b 100644 --- a/tests/SE/regtest-2-1/H2O-PDDG.inp +++ b/tests/SE/regtest-2-1/H2O-PDDG.inp @@ -1,11 +1,14 @@ +&GLOBAL + PROJECT H2O-PDDG +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PDG &SE - - &END + &END SE &END QS &SCF EPS_SCF 1.0E-5 @@ -18,12 +21,9 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-PDDG -&END GLOBAL diff --git a/tests/SE/regtest-2-1/NO2-ROKS.inp b/tests/SE/regtest-2-1/NO2-ROKS.inp index 77dd3bc581..3bbf65e269 100644 --- a/tests/SE/regtest-2-1/NO2-ROKS.inp +++ b/tests/SE/regtest-2-1/NO2-ROKS.inp @@ -1,36 +1,37 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT NO2-ROKS RUN_TYPE GEO_OPT - PRINT_LEVEL LOW &END GLOBAL + &MOTION - &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 20 - MAX_DR 0.001 - RMS_DR 0.0005 - MAX_FORCE 0.00015 - RMS_FORCE 0.0001 - &END GEO_OPT - &PRINT - &STRUCTURE_DATA - DISTANCE 1 2 - DISTANCE 1 3 - ANGLE 2 1 3 - &END STRUCTURE_DATA - &END + &GEO_OPT + MAX_DR 0.001 + MAX_FORCE 0.00015 + MAX_ITER 20 + OPTIMIZER BFGS + RMS_DR 0.0005 + RMS_FORCE 0.0001 + &END GEO_OPT + &PRINT + &STRUCTURE_DATA + ANGLE 2 1 3 + DISTANCE 1 2 + DISTANCE 1 3 + &END STRUCTURE_DATA + &END PRINT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - ROKS MULTIP 2 + ROKS &QS EXTRAPOLATION use_prev_p METHOD PM3 &SE - - &END + &END SE &END QS &SCF EPS_SCF 1.0E-5 @@ -48,15 +49,15 @@ O 0.861442 0.000000 -0.827567 &END COORD &PRINT - &STRUCTURE_DATA - DISTANCE 1 2 - DISTANCE 1 3 - ANGLE 2 1 3 - &END STRUCTURE_DATA &KINDS BASIS_SET POTENTIAL &END KINDS + &STRUCTURE_DATA + ANGLE 2 1 3 + DISTANCE 1 2 + DISTANCE 1 3 + &END STRUCTURE_DATA &END PRINT &END SUBSYS &END FORCE_EVAL diff --git a/tests/SE/regtest-2-1/O-ROKS.inp b/tests/SE/regtest-2-1/O-ROKS.inp index 60571080c8..a5219d1384 100644 --- a/tests/SE/regtest-2-1/O-ROKS.inp +++ b/tests/SE/regtest-2-1/O-ROKS.inp @@ -1,13 +1,14 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT O-ROKS RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - ROKS MULTIP 3 + ROKS &PRINT &MO EIGENVALUES @@ -18,8 +19,7 @@ &QS METHOD AM1 &SE - - &END + &END SE &END QS &SCF EPS_SCF 1.0E-6 diff --git a/tests/SE/regtest-2-1/O2-ROKS-PM6.inp b/tests/SE/regtest-2-1/O2-ROKS-PM6.inp index 6f471d0eed..09bc65c2fc 100644 --- a/tests/SE/regtest-2-1/O2-ROKS-PM6.inp +++ b/tests/SE/regtest-2-1/O2-ROKS-PM6.inp @@ -1,33 +1,34 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT O2-ROKS-PM6 RUN_TYPE GEO_OPT - PRINT_LEVEL LOW &END GLOBAL + &MOTION - &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 30 - MAX_DR 0.001 - RMS_DR 0.0005 - MAX_FORCE 0.00015 - RMS_FORCE 0.0001 - &END GEO_OPT - &PRINT - &STRUCTURE_DATA - DISTANCE 1 2 - &END STRUCTURE_DATA - &END + &GEO_OPT + MAX_DR 0.001 + MAX_FORCE 0.00015 + MAX_ITER 30 + OPTIMIZER BFGS + RMS_DR 0.0005 + RMS_FORCE 0.0001 + &END GEO_OPT + &PRINT + &STRUCTURE_DATA + DISTANCE 1 2 + &END STRUCTURE_DATA + &END PRINT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - ROKS MULTIP 3 + ROKS &QS METHOD PM6 &SE - - &END + &END SE &END QS &SCF EPS_SCF 1.0E-6 @@ -44,13 +45,13 @@ O 0.000000 0.000000 0.600000 &END COORD &PRINT - &STRUCTURE_DATA - DISTANCE 1 2 - &END STRUCTURE_DATA &KINDS BASIS_SET POTENTIAL &END KINDS + &STRUCTURE_DATA + DISTANCE 1 2 + &END STRUCTURE_DATA &END PRINT &END SUBSYS &END FORCE_EVAL diff --git a/tests/SE/regtest-2-1/O2-ROKS.inp b/tests/SE/regtest-2-1/O2-ROKS.inp index 064f6dbce9..14ad578168 100644 --- a/tests/SE/regtest-2-1/O2-ROKS.inp +++ b/tests/SE/regtest-2-1/O2-ROKS.inp @@ -1,33 +1,34 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT O2-ROKS RUN_TYPE GEO_OPT - PRINT_LEVEL LOW &END GLOBAL + &MOTION - &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 30 - MAX_DR 0.001 - RMS_DR 0.0005 - MAX_FORCE 0.00015 - RMS_FORCE 0.0001 - &END GEO_OPT - &PRINT - &STRUCTURE_DATA - DISTANCE 1 2 - &END STRUCTURE_DATA - &END + &GEO_OPT + MAX_DR 0.001 + MAX_FORCE 0.00015 + MAX_ITER 30 + OPTIMIZER BFGS + RMS_DR 0.0005 + RMS_FORCE 0.0001 + &END GEO_OPT + &PRINT + &STRUCTURE_DATA + DISTANCE 1 2 + &END STRUCTURE_DATA + &END PRINT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - ROKS MULTIP 3 + ROKS &QS METHOD MNDO &SE - - &END + &END SE &END QS &SCF EPS_SCF 1.0E-6 @@ -44,13 +45,13 @@ O 0.000000 0.000000 0.600000 &END COORD &PRINT - &STRUCTURE_DATA - DISTANCE 1 2 - &END STRUCTURE_DATA &KINDS BASIS_SET POTENTIAL &END KINDS + &STRUCTURE_DATA + DISTANCE 1 2 + &END STRUCTURE_DATA &END PRINT &END SUBSYS &END FORCE_EVAL diff --git a/tests/SE/regtest-2-1/b2h6_pm6.inp b/tests/SE/regtest-2-1/b2h6_pm6.inp index 7f44bcb006..6ef1c12f21 100644 --- a/tests/SE/regtest-2-1/b2h6_pm6.inp +++ b/tests/SE/regtest-2-1/b2h6_pm6.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT b2h6_pm6 + RUN_TYPE GEO_OPT +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -5,7 +10,7 @@ METHOD PM6 &SE ANALYTICAL_GRADIENTS T - &END + &END SE &END QS &SCF SCF_GUESS ATOMIC @@ -17,18 +22,14 @@ PERIODIC NONE &END CELL &COORD - B 0.8831 0.0000 0.0000 - B -0.8831 0.0000 0.0000 - H 0.0000 0.0000 0.9869 - H 0.0000 0.0000 -0.9869 - H 1.4655 1.0504 0.0000 - H 1.4655 -1.0504 0.0000 - H -1.4655 1.0504 0.0000 - H -1.4655 -1.0504 0.0000 + B 0.8831 0.0000 0.0000 + B -0.8831 0.0000 0.0000 + H 0.0000 0.0000 0.9869 + H 0.0000 0.0000 -0.9869 + H 1.4655 1.0504 0.0000 + H 1.4655 -1.0504 0.0000 + H -1.4655 1.0504 0.0000 + H -1.4655 -1.0504 0.0000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT b2h6_pm6 - RUN_TYPE GEO_OPT -&END GLOBAL diff --git a/tests/SE/regtest-2-1/c2h4.inp b/tests/SE/regtest-2-1/c2h4.inp index e043aa1151..8fc4244279 100644 --- a/tests/SE/regtest-2-1/c2h4.inp +++ b/tests/SE/regtest-2-1/c2h4.inp @@ -1,11 +1,14 @@ +&GLOBAL + PROJECT c2h4 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD MNDO &SE - - &END + &END SE &END QS &SCF MAX_SCF 20 @@ -18,15 +21,12 @@ PERIODIC NONE &END CELL &COORD - C .00000000 .00000000 .00000000 - C 1.32976650 .00000000 .00000000 - H 1.96696719 .89702095 .00000000 - H 1.96696719 -.89702095 .00000000 - H -.63720069 .89702095 .00000000 - H -.63720069 -.89702095 .00000000 + C .00000000 .00000000 .00000000 + C 1.32976650 .00000000 .00000000 + H 1.96696719 .89702095 .00000000 + H 1.96696719 -.89702095 .00000000 + H -.63720069 .89702095 .00000000 + H -.63720069 -.89702095 .00000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c2h4 -&END GLOBAL diff --git a/tests/SE/regtest-2-1/ch2o.inp b/tests/SE/regtest-2-1/ch2o.inp index 5e2dbba88d..207388665e 100644 --- a/tests/SE/regtest-2-1/ch2o.inp +++ b/tests/SE/regtest-2-1/ch2o.inp @@ -1,34 +1,34 @@ +&GLOBAL + PROJECT ch2o + RUN_TYPE GEO_OPT +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PRINT - &GRID_INFORMATION - &END GRID_INFORMATION - &END PRINT &DFT &QS METHOD AM1 &SE - - &END + &END SE &END QS &SCF SCF_GUESS ATOMIC &END SCF &END DFT + &PRINT + &GRID_INFORMATION + &END GRID_INFORMATION + &END PRINT &SUBSYS &CELL ABC 20.0 20.0 20.0 PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ch2o - RUN_TYPE GEO_OPT -&END GLOBAL diff --git a/tests/SE/regtest-2-1/ch2o_pm6.inp b/tests/SE/regtest-2-1/ch2o_pm6.inp index 827794a9a6..69e39cf582 100644 --- a/tests/SE/regtest-2-1/ch2o_pm6.inp +++ b/tests/SE/regtest-2-1/ch2o_pm6.inp @@ -1,11 +1,16 @@ +&GLOBAL + PROJECT ch2o_pm6 + RUN_TYPE GEO_OPT +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - ANALYTICAL_GRADIENTS T - &END + ANALYTICAL_GRADIENTS T + &END SE &END QS &SCF SCF_GUESS ATOMIC @@ -17,14 +22,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ch2o_pm6 - RUN_TYPE GEO_OPT -&END GLOBAL diff --git a/tests/SE/regtest-2-1/ch4-ot.inp b/tests/SE/regtest-2-1/ch4-ot.inp index fdc15ed3ab..4390a3460f 100644 --- a/tests/SE/regtest-2-1/ch4-ot.inp +++ b/tests/SE/regtest-2-1/ch4-ot.inp @@ -1,11 +1,15 @@ +&GLOBAL + PROJECT ch4-ot + TRACE OFF +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM3 &SE - - &END + &END SE &END QS &SCF EPS_SCF 1.0E-7 @@ -22,15 +26,11 @@ PERIODIC NONE &END CELL &COORD - C .00000000 .00000000 .00000000 - H 1.01578458 .00000000 .00000000 - H -.33859486 .95769088 .00000000 - H -.33859486 -.47884544 .82938463 - H -.33859486 -.47884544 -.82938463 + C .00000000 .00000000 .00000000 + H 1.01578458 .00000000 .00000000 + H -.33859486 .95769088 .00000000 + H -.33859486 -.47884544 .82938463 + H -.33859486 -.47884544 -.82938463 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ch4-ot - TRACE OFF -&END GLOBAL diff --git a/tests/SE/regtest-2-1/ch4-restart.inp b/tests/SE/regtest-2-1/ch4-restart.inp index 4439cd13d5..c44d48b080 100644 --- a/tests/SE/regtest-2-1/ch4-restart.inp +++ b/tests/SE/regtest-2-1/ch4-restart.inp @@ -1,18 +1,21 @@ +&GLOBAL + PROJECT ch4 +&END GLOBAL + #CPQA DEPENDS ch4.inp &FORCE_EVAL METHOD Quickstep &DFT + RESTART_FILE_NAME ch4-RESTART.wfn &QS METHOD PM3 &SE - - &END + &END SE &END QS &SCF MAX_SCF 20 SCF_GUESS RESTART &END SCF - RESTART_FILE_NAME ch4-RESTART.wfn &END DFT &SUBSYS &CELL @@ -20,15 +23,11 @@ PERIODIC NONE &END CELL &COORD - C .00000000 .00000000 .00000000 - H 1.01578458 .00000000 .00000000 - H -.33859486 .95769088 .00000000 - H -.33859486 -.47884544 .82938463 - H -.33859486 -.47884544 -.82938463 + C .00000000 .00000000 .00000000 + H 1.01578458 .00000000 .00000000 + H -.33859486 .95769088 .00000000 + H -.33859486 -.47884544 .82938463 + H -.33859486 -.47884544 -.82938463 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT ch4 -&END GLOBAL diff --git a/tests/SE/regtest-2-1/ch4.inp b/tests/SE/regtest-2-1/ch4.inp index 9cf5ffa684..e5030f6f6d 100644 --- a/tests/SE/regtest-2-1/ch4.inp +++ b/tests/SE/regtest-2-1/ch4.inp @@ -1,3 +1,6 @@ +&GLOBAL + PROJECT ch4 +&END GLOBAL &FORCE_EVAL METHOD Quickstep @@ -5,9 +8,7 @@ &QS METHOD PM3 &SE - - &END - + &END SE &END QS &SCF MAX_SCF 20 @@ -20,15 +21,11 @@ PERIODIC NONE &END CELL &COORD - C .00000000 .00000000 .00000000 - H 1.01578458 .00000000 .00000000 - H -.33859486 .95769088 .00000000 - H -.33859486 -.47884544 .82938463 - H -.33859486 -.47884544 -.82938463 + C .00000000 .00000000 .00000000 + H 1.01578458 .00000000 .00000000 + H -.33859486 .95769088 .00000000 + H -.33859486 -.47884544 .82938463 + H -.33859486 -.47884544 -.82938463 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT ch4 -&END GLOBAL diff --git a/tests/SE/regtest-2-1/h2o.inp b/tests/SE/regtest-2-1/h2o.inp index 9db3e33b1d..e060187677 100644 --- a/tests/SE/regtest-2-1/h2o.inp +++ b/tests/SE/regtest-2-1/h2o.inp @@ -1,11 +1,15 @@ +&GLOBAL + PROJECT h2o + RUN_TYPE GEO_OPT +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD AM1 &SE - - &END + &END SE &END QS &SCF SCF_GUESS ATOMIC @@ -17,13 +21,9 @@ PERIODIC NONE &END CELL &COORD - O .00000000 .00000000 .00000000 - H 1.05000000 .00000000 .00000000 - H -.26289900 1.01655502 .00000000 + O .00000000 .00000000 .00000000 + H 1.05000000 .00000000 .00000000 + H -.26289900 1.01655502 .00000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o - RUN_TYPE GEO_OPT -&END GLOBAL diff --git a/tests/SE/regtest-2-1/h2o_lsd-ot.inp b/tests/SE/regtest-2-1/h2o_lsd-ot.inp index e877c34700..41d80c2df1 100644 --- a/tests/SE/regtest-2-1/h2o_lsd-ot.inp +++ b/tests/SE/regtest-2-1/h2o_lsd-ot.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT h2o_lsd-ot + RUN_TYPE GEO_OPT +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -6,8 +11,7 @@ EXTRAPOLATION use_guess METHOD AM1 &SE - - &END + &END SE &END QS &SCF SCF_GUESS ATOMIC @@ -22,13 +26,9 @@ PERIODIC NONE &END CELL &COORD - O .00000000 .00000000 .00000000 - H 1.05000000 .00000000 .00000000 - H -.26289900 1.01655502 .00000000 + O .00000000 .00000000 .00000000 + H 1.05000000 .00000000 .00000000 + H -.26289900 1.01655502 .00000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o_lsd-ot - RUN_TYPE GEO_OPT -&END GLOBAL diff --git a/tests/SE/regtest-2-1/h2o_lsd.inp b/tests/SE/regtest-2-1/h2o_lsd.inp index e81c87fda6..077f423cf8 100644 --- a/tests/SE/regtest-2-1/h2o_lsd.inp +++ b/tests/SE/regtest-2-1/h2o_lsd.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT h2o_lsd + RUN_TYPE GEO_OPT +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -5,8 +10,7 @@ &QS METHOD AM1 &SE - - &END + &END SE &END QS &SCF SCF_GUESS ATOMIC @@ -18,13 +22,9 @@ PERIODIC NONE &END CELL &COORD - O .00000000 .00000000 .00000000 - H 1.05000000 .00000000 .00000000 - H -.26289900 1.01655502 .00000000 + O .00000000 .00000000 .00000000 + H 1.05000000 .00000000 .00000000 + H -.26289900 1.01655502 .00000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o_lsd - RUN_TYPE GEO_OPT -&END GLOBAL diff --git a/tests/SE/regtest-2-1/h2o_meta.inp b/tests/SE/regtest-2-1/h2o_meta.inp index 9b14969368..7f2eff2afe 100644 --- a/tests/SE/regtest-2-1/h2o_meta.inp +++ b/tests/SE/regtest-2-1/h2o_meta.inp @@ -1,11 +1,60 @@ +&GLOBAL + PROJECT h2o_meta + RUN_TYPE MD +&END GLOBAL + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS + LAGRANGE + NT_HILLS 20 + TEMPERATURE 0.0 + TEMP_TOL 100.0 + WW 1.0e-2 + &METAVAR + COLVAR 1 + LAMBDA 1.0 + MASS 10.0 + SCALE 0.07 + &END METAVAR + &PRINT + &COLVAR + &EACH + METADYNAMICS 10 + &END EACH + &END COLVAR + &HILLS + &EACH + METADYNAMICS 10 + &END EACH + &END HILLS + &END PRINT + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVE + STEPS 100 + TEMPERATURE 300 + TEMP_TOL 100 + TIMESTEP 0.5 + &END MD + &PRINT + &TRAJECTORY + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD AM1 &SE - ANALYTICAL_GRADIENTS T - &END + ANALYTICAL_GRADIENTS T + &END SE &END QS &SCF SCF_GUESS ATOMIC @@ -16,62 +65,15 @@ ABC 20.0 20.0 20.0 PERIODIC NONE &END CELL - &COORD - O .00000000 .00000000 .00000000 - H 1.05000000 .00000000 .00000000 - H -.26289900 1.01655502 .00000000 - &END COORD &COLVAR &DISTANCE ATOMS 1 2 - &END - &END + &END DISTANCE + &END COLVAR + &COORD + O .00000000 .00000000 .00000000 + H 1.05000000 .00000000 .00000000 + H -.26289900 1.01655502 .00000000 + &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o_meta - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 100 - TIMESTEP 0.5 - TEMPERATURE 300 - TEMP_TOL 100 - &END MD - &PRINT - &VELOCITIES OFF - &END - &TRAJECTORY - &END - &END - &FREE_ENERGY - &METADYN - DO_HILLS - LAGRANGE - NT_HILLS 20 - WW 1.0e-2 - TEMPERATURE 0.0 - TEMP_TOL 100.0 - &METAVAR - LAMBDA 1.0 - MASS 10.0 - SCALE 0.07 - COLVAR 1 - &END METAVAR - &PRINT - &COLVAR - &EACH - METADYNAMICS 10 - &END - &END COLVAR - &HILLS - &EACH - METADYNAMICS 10 - &END - &END HILLS - &END - &END METADYN - &END FREE_ENERGY -&END MOTION diff --git a/tests/SE/regtest-2-1/h2op.inp b/tests/SE/regtest-2-1/h2op.inp index e86b757533..37a75969e4 100644 --- a/tests/SE/regtest-2-1/h2op.inp +++ b/tests/SE/regtest-2-1/h2op.inp @@ -1,3 +1,7 @@ +&GLOBAL + PROJECT h2op +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -6,8 +10,7 @@ &QS METHOD AM1 &SE - - &END + &END SE &END QS &SCF SCF_GUESS ATOMIC @@ -19,12 +22,9 @@ PERIODIC NONE &END CELL &COORD - O -.13219527 .00026095 .00000000 - H .91780473 .00026095 .00000000 - H 1.18066235 -.00440322 .00000000 + O -.13219527 .00026095 .00000000 + H .91780473 .00026095 .00000000 + H 1.18066235 -.00440322 .00000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2op -&END GLOBAL diff --git a/tests/SE/regtest-2-1/hcl.inp b/tests/SE/regtest-2-1/hcl.inp index 37ff508ce9..fd66e41c1e 100644 --- a/tests/SE/regtest-2-1/hcl.inp +++ b/tests/SE/regtest-2-1/hcl.inp @@ -1,64 +1,66 @@ +&GLOBAL + PROJECT hcl + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TEMPERATURE 300 + TEMP_TOL 100 + TIMESTEP 0.5 + &END MD + &PRINT + &TRAJECTORY OFF + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT + &PRINT + &AO_MATRICES + CORE_HAMILTONIAN + DENSITY + KOHN_SHAM_MATRIX + OVERLAP + &END AO_MATRICES + &MO + EIGENVALUES + EIGENVECTORS + &END MO + &END PRINT &QS METHOD MNDOD &SE - STO_NG 6 - &END + STO_NG 6 + &END SE &END QS &SCF SCF_GUESS MOPAC &END SCF - &PRINT - &MO - EIGENVECTORS - EIGENVALUES - &END - &AO_MATRICES - DENSITY - CORE_HAMILTONIAN - OVERLAP - KOHN_SHAM_MATRIX - &END - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 30.0 30.0 30.0 &END CELL &COORD - H .00000000 .00000000 .00000000 - Cl .00000000 1.40000000 .00000000 + H .00000000 .00000000 .00000000 + Cl .00000000 1.40000000 .00000000 &END COORD &PRINT &KINDS BASIS_SET SE_PARAMETERS - &END - &END + &END KINDS + &END PRINT &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT hcl - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 100 - TIMESTEP 0.5 - TEMPERATURE 300 - TEMP_TOL 100 - &END MD - &PRINT - &VELOCITIES OFF - &END - &TRAJECTORY OFF - &END - &END -&END diff --git a/tests/SE/regtest-2-1/hcl_ot.inp b/tests/SE/regtest-2-1/hcl_ot.inp index bf4827ada8..4b932dd155 100644 --- a/tests/SE/regtest-2-1/hcl_ot.inp +++ b/tests/SE/regtest-2-1/hcl_ot.inp @@ -1,68 +1,70 @@ +&GLOBAL + PROJECT hcl_ot + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TEMPERATURE 300 + TEMP_TOL 100 + TIMESTEP 0.5 + &END MD + &PRINT + &TRAJECTORY OFF + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT + &PRINT + &AO_MATRICES + CORE_HAMILTONIAN + DENSITY + KOHN_SHAM_MATRIX + OVERLAP + &END AO_MATRICES + &MO + EIGENVALUES + EIGENVECTORS + &END MO + &END PRINT &QS METHOD MNDOD &SE - STO_NG 6 - &END + STO_NG 6 + &END SE &END QS &SCF IGNORE_CONVERGENCE_FAILURE SCF_GUESS MOPAC &OT PRECONDITIONER NONE - &END + &END OT &END SCF - &PRINT - &MO - EIGENVECTORS - EIGENVALUES - &END - &AO_MATRICES - DENSITY - CORE_HAMILTONIAN - OVERLAP - KOHN_SHAM_MATRIX - &END - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 30.0 30.0 30.0 &END CELL &COORD - H .00000000 .00000000 .00000000 - Cl .00000000 1.40000000 .00000000 + H .00000000 .00000000 .00000000 + Cl .00000000 1.40000000 .00000000 &END COORD &PRINT &KINDS BASIS_SET SE_PARAMETERS - &END - &END + &END KINDS + &END PRINT &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT hcl_ot - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 100 - TIMESTEP 0.5 - TEMPERATURE 300 - TEMP_TOL 100 - &END MD - &PRINT - &VELOCITIES OFF - &END - &TRAJECTORY OFF - &END - &END -&END diff --git a/tests/SE/regtest-2-1/hcl_z.inp b/tests/SE/regtest-2-1/hcl_z.inp index c3098bb88a..25105984f4 100644 --- a/tests/SE/regtest-2-1/hcl_z.inp +++ b/tests/SE/regtest-2-1/hcl_z.inp @@ -1,64 +1,66 @@ +&GLOBAL + PROJECT hcl_z + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TEMPERATURE 300 + TEMP_TOL 100 + TIMESTEP 0.5 + &END MD + &PRINT + &TRAJECTORY OFF + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT + &PRINT + &AO_MATRICES + CORE_HAMILTONIAN + DENSITY + KOHN_SHAM_MATRIX + OVERLAP + &END AO_MATRICES + &MO + EIGENVALUES + EIGENVECTORS + &END MO + &END PRINT &QS METHOD MNDOD &SE - STO_NG 6 - &END + STO_NG 6 + &END SE &END QS &SCF SCF_GUESS MOPAC &END SCF - &PRINT - &MO - EIGENVECTORS - EIGENVALUES - &END - &AO_MATRICES - DENSITY - CORE_HAMILTONIAN - OVERLAP - KOHN_SHAM_MATRIX - &END - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 30.0 30.0 30.0 &END CELL &COORD - H .00000000 .00000000 .00000000 - Cl .00000000 .00000000 1.40000000 + H .00000000 .00000000 .00000000 + Cl .00000000 .00000000 1.40000000 &END COORD &PRINT &KINDS BASIS_SET SE_PARAMETERS - &END - &END + &END KINDS + &END PRINT &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT hcl_z - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 100 - TIMESTEP 0.5 - TEMPERATURE 300 - TEMP_TOL 100 - &END MD - &PRINT - &VELOCITIES OFF - &END - &TRAJECTORY OFF - &END - &END -&END diff --git a/tests/SE/regtest-2-1/hcn.inp b/tests/SE/regtest-2-1/hcn.inp index b9d5e4f9f3..e3885797e0 100644 --- a/tests/SE/regtest-2-1/hcn.inp +++ b/tests/SE/regtest-2-1/hcn.inp @@ -1,11 +1,14 @@ +&GLOBAL + PROJECT hcn +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD MNDO &SE - - &END + &END SE &END QS &SCF MAX_SCF 20 @@ -18,12 +21,9 @@ PERIODIC NONE &END CELL &COORD - C -1.14407800 .00000000 .00000000 - N .08275600 .00000000 .00000000 - H 1.06132200 .00000000 .00000000 + C -1.14407800 .00000000 .00000000 + N .08275600 .00000000 .00000000 + H 1.06132200 .00000000 .00000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT hcn -&END GLOBAL diff --git a/tests/SE/regtest-2-1/hcn_pm6.inp b/tests/SE/regtest-2-1/hcn_pm6.inp index 4539b1f35b..98b0561910 100644 --- a/tests/SE/regtest-2-1/hcn_pm6.inp +++ b/tests/SE/regtest-2-1/hcn_pm6.inp @@ -1,11 +1,16 @@ +&GLOBAL + PROJECT hcn_pm6 + RUN_TYPE GEO_OPT +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - ANALYTICAL_GRADIENTS T - &END + ANALYTICAL_GRADIENTS T + &END SE &END QS &SCF SCF_GUESS ATOMIC @@ -23,7 +28,3 @@ &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT hcn_pm6 - RUN_TYPE GEO_OPT -&END GLOBAL diff --git a/tests/SE/regtest-2-1/hf.inp b/tests/SE/regtest-2-1/hf.inp index b6a85d2450..a9684612d8 100644 --- a/tests/SE/regtest-2-1/hf.inp +++ b/tests/SE/regtest-2-1/hf.inp @@ -1,11 +1,21 @@ +&GLOBAL + PROJECT hf + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 20 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD AM1 &SE - - &END + &END SE &END QS &SCF SCF_GUESS ATOMIC @@ -17,17 +27,8 @@ PERIODIC NONE &END CELL &COORD - F .00000000 .00000000 .00000000 - H .40673664 -.11133319 -.90673603 + F .00000000 .00000000 .00000000 + H .40673664 -.11133319 -.90673603 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT hf - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 20 - &END GEO_OPT -&END MOTION diff --git a/tests/SE/regtest-2-1/hf_z.inp b/tests/SE/regtest-2-1/hf_z.inp index 55e5a51e20..7b489ffa31 100644 --- a/tests/SE/regtest-2-1/hf_z.inp +++ b/tests/SE/regtest-2-1/hf_z.inp @@ -1,11 +1,18 @@ +&GLOBAL + PROJECT hf_z + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG +&END DEBUG + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD AM1 &SE - - &END + &END SE &END QS &SCF SCF_GUESS ATOMIC @@ -17,14 +24,8 @@ PERIODIC NONE &END CELL &COORD - F .00000000 .00000000 .00000000 - H .00000000 .00000000 1.00000000 + F .00000000 .00000000 .00000000 + H .00000000 .00000000 1.00000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT hf_z - RUN_TYPE DEBUG -&END -&DEBUG -&END diff --git a/tests/SE/regtest-2-1/md.inp b/tests/SE/regtest-2-1/md.inp index 6f2ea7338e..a8cfbd0555 100644 --- a/tests/SE/regtest-2-1/md.inp +++ b/tests/SE/regtest-2-1/md.inp @@ -1,21 +1,27 @@ +&GLOBAL + PRINT_LEVEL DEBUG + PROJECT md + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD QS &DFT &MGRID CUTOFF 100 - &END + &END MGRID &QS METHOD PM3 &SE &COULOMB - CUTOFF [bohr] 24.0 + CUTOFF [bohr] 24.0 RC_RANGE [bohr] 1.0 - &END + &END COULOMB &EXCHANGE - CUTOFF [bohr] 24.0 + CUTOFF [bohr] 24.0 + RC_RANGE [bohr] 1.0 RC_TAPER [bohr] 24.0 - RC_RANGE [bohr] 1.0 - &END + &END EXCHANGE &END SE &END QS &SCF @@ -28,77 +34,77 @@ ABC 25. 25. 25. &END CELL &COORD -N -9.3078882111847094E-01 1.1919076628311382E+00 4.3063937319341292E+00 -C 4.2961480685459691E-01 1.2125010194870527E+00 4.7948437969669735E+00 -C 1.3011567276738383E+00 1.8600802223899851E-01 4.2376392134211178E+00 -N 3.6706980253255317E+00 -1.1583374171239325E+00 1.1298881234316138E+00 -C 1.6214213723082991E+00 -9.3919961848884370E-01 5.1786210318342052E+00 -C 1.6234861962862113E+00 -2.0951807408761445E+00 4.1467796008916658E+00 -C 2.8651832549159870E+00 -2.4797001690106115E+00 3.4324506512844173E+00 -C 3.5932397733881003E+00 -1.0754387818549385E+00 2.5299841575151816E+00 -C -1.1668333549709236E+00 1.6764287562635076E+00 2.9767956848289461E+00 -C -2.4522724473374882E+00 4.4689123340690456E-01 2.5260554574739738E+00 -N -2.7230271761184492E+00 -3.0735457494243096E-01 3.7666661060168720E+00 -C -1.5575537916983857E+00 -1.2998296241015694E-01 4.6598023657956134E+00 -O -8.1317155533567098E-01 2.6543111801426140E+00 2.4805537621763443E+00 -O -1.4027152496088164E+00 -5.8688421703567595E-01 5.7733804833375579E+00 -C -3.5743934142166531E+00 1.3410500554956679E+00 1.8690393166864492E+00 -C 4.0119468322653313E+00 -2.5994274425001724E+00 4.5361744751573446E-01 -N 4.8034626888310559E+00 -2.2833744298213912E+00 -7.2409389024474768E-01 -C 4.7522331788179946E+00 -6.9442097588583152E-01 -9.3724223125319017E-01 -C 3.9530896787018599E+00 -2.1816258650028991E-02 3.1188433002779642E-01 -O 3.9237359812272343E+00 1.1067864413776811E+00 6.4141748013942468E-01 -O 3.2302746852309405E+00 -3.4803478104725336E+00 6.5967790981918373E-01 -C 4.2115261987176531E+00 -2.6370862916622284E-01 -2.2694665163254446E+00 -C -4.5344239518672333E+00 4.9648587453116416E-01 1.2124331705827245E+00 -C -4.6489342812546752E+00 6.9380596219986523E-01 -6.0989333828364845E-01 -O -5.6945196546878396E+00 6.7395279312535750E-01 -1.2884185863613515E+00 -O -3.4718596544789846E+00 1.1829783670672731E+00 -1.3568447071232324E+00 -C 2.6017294317165121E+00 3.3105637660005731E-02 -2.4340581456108539E+00 -C 2.0190206182438888E+00 1.9450878154232296E-01 -3.9659894465763941E+00 -O 6.4302112110594112E-01 3.4638593245785559E-01 -3.8308694900855449E+00 -O 2.4814177944656777E+00 -2.7052203116307932E-01 -4.9986916064949440E+00 -C -3.3771185158568104E+00 1.2934760890232395E+00 -2.8294308477547925E+00 -C -2.2602311520949474E+00 6.0088337794610402E-01 -3.3677134880607755E+00 -C -1.4138421783505783E+00 1.1332739974735999E+00 -4.1849351983035916E+00 -C -2.7375815242924334E-01 6.5141414402211817E-01 -4.7658821800899869E+00 -C -3.6961684047017664E+00 -1.3305881164390674E+00 4.0796677690527972E+00 -C 5.4274249505965608E+00 -3.4656737254390726E+00 -1.4040416654878640E+00 -H 8.1970870497998738E-01 1.2432973414772253E+00 5.7963552433334398E+00 -H 9.4991805684445851E-01 2.0716445192730215E+00 4.4143170120036581E+00 -H 2.2773406888682683E+00 6.6390093290190932E-01 3.9622158336323885E+00 -H 7.2326296189832784E-01 -6.7571050661597784E-02 3.3434428733282395E+00 -H 8.4437864769008408E-01 -8.3770780011010038E-01 6.0393436243829726E+00 -H 2.7521538520522677E+00 -6.5380455047205976E-01 5.4452693508729144E+00 -H 7.9040434928356618E-01 -2.0413153831759665E+00 3.5151695551408562E+00 -H 1.1322466451044484E+00 -2.8446469185821948E+00 4.7248385827017412E+00 -H 2.5345628692252804E+00 -3.3002592595185507E+00 2.8404726958966640E+00 -H 3.6985160240096371E+00 -2.8976958540963822E+00 3.8514874381494235E+00 -H 3.2011401826676211E+00 -4.3652260146607447E-02 2.6711669149187349E+00 -H 4.6473241465328528E+00 -1.0851212733710411E+00 2.8399262588253307E+00 -H -1.8200223121611394E+00 -2.5384888798289917E-01 1.7117352706765214E+00 -H -3.3193112553481905E+00 2.3035194080541084E+00 1.3045688850205504E+00 -H -3.8049715465984333E+00 2.0364648795031521E+00 2.8252411504766446E+00 -H 5.7930479835538193E+00 -3.2727950013919149E-01 -6.7205376068341560E-01 -H 4.6737453724218962E+00 -1.0506932111951468E+00 -3.2053497905487878E+00 -H 4.8027997574440233E+00 7.6314628377582050E-01 -2.3008646462858371E+00 -H -5.6842699691853378E+00 8.1306701167515727E-01 1.4886331335032770E+00 -H -4.3723787642114322E+00 -3.8089770538886875E-01 1.7223123488209182E+00 -H 1.8831399704223608E+00 7.9382922263087430E-01 -1.9476492128832892E+00 -H 2.0687769760427259E+00 -1.0249087393606018E+00 -2.2683531393098146E+00 -H -2.9983166906436933E+00 2.4012728596102955E+00 -3.1822187834869164E+00 -H -4.4110970068297917E+00 1.0058375266564825E+00 -3.2051297436473152E+00 -H -2.2927105331597692E+00 -3.8226151465959407E-01 -3.3295029877825275E+00 -H -1.2246521847955241E+00 2.1766275584868366E+00 -4.2595484981973577E+00 -H -4.9847722992582021E-02 -1.6335492059943610E-01 -5.4762891210551183E+00 -H 2.6684364741647054E-01 1.4326843661080511E+00 -5.3916781357500296E+00 -H -3.1994963326328021E+00 -2.1908377090860931E+00 4.2174314716036516E+00 -H -4.7174553674480544E+00 -1.2738558225944081E+00 3.5902082181865689E+00 -H -4.1601782179950559E+00 -8.9518179638134387E-01 5.1665706247756784E+00 -H 6.3463038626903039E+00 -2.8580484361216905E+00 -1.6679675711550652E+00 -H 4.5400946276004772E+00 -4.0329547153037675E+00 -2.0059959857838749E+00 -H 5.8988634375965994E+00 -3.9398603886655943E+00 -5.2633325476544823E-01 - &END + N -9.3078882111847094E-01 1.1919076628311382E+00 4.3063937319341292E+00 + C 4.2961480685459691E-01 1.2125010194870527E+00 4.7948437969669735E+00 + C 1.3011567276738383E+00 1.8600802223899851E-01 4.2376392134211178E+00 + N 3.6706980253255317E+00 -1.1583374171239325E+00 1.1298881234316138E+00 + C 1.6214213723082991E+00 -9.3919961848884370E-01 5.1786210318342052E+00 + C 1.6234861962862113E+00 -2.0951807408761445E+00 4.1467796008916658E+00 + C 2.8651832549159870E+00 -2.4797001690106115E+00 3.4324506512844173E+00 + C 3.5932397733881003E+00 -1.0754387818549385E+00 2.5299841575151816E+00 + C -1.1668333549709236E+00 1.6764287562635076E+00 2.9767956848289461E+00 + C -2.4522724473374882E+00 4.4689123340690456E-01 2.5260554574739738E+00 + N -2.7230271761184492E+00 -3.0735457494243096E-01 3.7666661060168720E+00 + C -1.5575537916983857E+00 -1.2998296241015694E-01 4.6598023657956134E+00 + O -8.1317155533567098E-01 2.6543111801426140E+00 2.4805537621763443E+00 + O -1.4027152496088164E+00 -5.8688421703567595E-01 5.7733804833375579E+00 + C -3.5743934142166531E+00 1.3410500554956679E+00 1.8690393166864492E+00 + C 4.0119468322653313E+00 -2.5994274425001724E+00 4.5361744751573446E-01 + N 4.8034626888310559E+00 -2.2833744298213912E+00 -7.2409389024474768E-01 + C 4.7522331788179946E+00 -6.9442097588583152E-01 -9.3724223125319017E-01 + C 3.9530896787018599E+00 -2.1816258650028991E-02 3.1188433002779642E-01 + O 3.9237359812272343E+00 1.1067864413776811E+00 6.4141748013942468E-01 + O 3.2302746852309405E+00 -3.4803478104725336E+00 6.5967790981918373E-01 + C 4.2115261987176531E+00 -2.6370862916622284E-01 -2.2694665163254446E+00 + C -4.5344239518672333E+00 4.9648587453116416E-01 1.2124331705827245E+00 + C -4.6489342812546752E+00 6.9380596219986523E-01 -6.0989333828364845E-01 + O -5.6945196546878396E+00 6.7395279312535750E-01 -1.2884185863613515E+00 + O -3.4718596544789846E+00 1.1829783670672731E+00 -1.3568447071232324E+00 + C 2.6017294317165121E+00 3.3105637660005731E-02 -2.4340581456108539E+00 + C 2.0190206182438888E+00 1.9450878154232296E-01 -3.9659894465763941E+00 + O 6.4302112110594112E-01 3.4638593245785559E-01 -3.8308694900855449E+00 + O 2.4814177944656777E+00 -2.7052203116307932E-01 -4.9986916064949440E+00 + C -3.3771185158568104E+00 1.2934760890232395E+00 -2.8294308477547925E+00 + C -2.2602311520949474E+00 6.0088337794610402E-01 -3.3677134880607755E+00 + C -1.4138421783505783E+00 1.1332739974735999E+00 -4.1849351983035916E+00 + C -2.7375815242924334E-01 6.5141414402211817E-01 -4.7658821800899869E+00 + C -3.6961684047017664E+00 -1.3305881164390674E+00 4.0796677690527972E+00 + C 5.4274249505965608E+00 -3.4656737254390726E+00 -1.4040416654878640E+00 + H 8.1970870497998738E-01 1.2432973414772253E+00 5.7963552433334398E+00 + H 9.4991805684445851E-01 2.0716445192730215E+00 4.4143170120036581E+00 + H 2.2773406888682683E+00 6.6390093290190932E-01 3.9622158336323885E+00 + H 7.2326296189832784E-01 -6.7571050661597784E-02 3.3434428733282395E+00 + H 8.4437864769008408E-01 -8.3770780011010038E-01 6.0393436243829726E+00 + H 2.7521538520522677E+00 -6.5380455047205976E-01 5.4452693508729144E+00 + H 7.9040434928356618E-01 -2.0413153831759665E+00 3.5151695551408562E+00 + H 1.1322466451044484E+00 -2.8446469185821948E+00 4.7248385827017412E+00 + H 2.5345628692252804E+00 -3.3002592595185507E+00 2.8404726958966640E+00 + H 3.6985160240096371E+00 -2.8976958540963822E+00 3.8514874381494235E+00 + H 3.2011401826676211E+00 -4.3652260146607447E-02 2.6711669149187349E+00 + H 4.6473241465328528E+00 -1.0851212733710411E+00 2.8399262588253307E+00 + H -1.8200223121611394E+00 -2.5384888798289917E-01 1.7117352706765214E+00 + H -3.3193112553481905E+00 2.3035194080541084E+00 1.3045688850205504E+00 + H -3.8049715465984333E+00 2.0364648795031521E+00 2.8252411504766446E+00 + H 5.7930479835538193E+00 -3.2727950013919149E-01 -6.7205376068341560E-01 + H 4.6737453724218962E+00 -1.0506932111951468E+00 -3.2053497905487878E+00 + H 4.8027997574440233E+00 7.6314628377582050E-01 -2.3008646462858371E+00 + H -5.6842699691853378E+00 8.1306701167515727E-01 1.4886331335032770E+00 + H -4.3723787642114322E+00 -3.8089770538886875E-01 1.7223123488209182E+00 + H 1.8831399704223608E+00 7.9382922263087430E-01 -1.9476492128832892E+00 + H 2.0687769760427259E+00 -1.0249087393606018E+00 -2.2683531393098146E+00 + H -2.9983166906436933E+00 2.4012728596102955E+00 -3.1822187834869164E+00 + H -4.4110970068297917E+00 1.0058375266564825E+00 -3.2051297436473152E+00 + H -2.2927105331597692E+00 -3.8226151465959407E-01 -3.3295029877825275E+00 + H -1.2246521847955241E+00 2.1766275584868366E+00 -4.2595484981973577E+00 + H -4.9847722992582021E-02 -1.6335492059943610E-01 -5.4762891210551183E+00 + H 2.6684364741647054E-01 1.4326843661080511E+00 -5.3916781357500296E+00 + H -3.1994963326328021E+00 -2.1908377090860931E+00 4.2174314716036516E+00 + H -4.7174553674480544E+00 -1.2738558225944081E+00 3.5902082181865689E+00 + H -4.1601782179950559E+00 -8.9518179638134387E-01 5.1665706247756784E+00 + H 6.3463038626903039E+00 -2.8580484361216905E+00 -1.6679675711550652E+00 + H 4.5400946276004772E+00 -4.0329547153037675E+00 -2.0059959857838749E+00 + H 5.8988634375965994E+00 -3.9398603886655943E+00 -5.2633325476544823E-01 + &END COORD &TOPOLOGY CONNECTIVITY GENERATE &GENERATE @@ -107,8 +113,3 @@ H 5.8988634375965994E+00 -3.9398603886655943E+00 -5.2633325476544823E-01 &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT md - PRINT_LEVEL DEBUG - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/SE/regtest-2-1/nh4.inp b/tests/SE/regtest-2-1/nh4.inp index 3e0e070fa4..03e5aba991 100644 --- a/tests/SE/regtest-2-1/nh4.inp +++ b/tests/SE/regtest-2-1/nh4.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT nh4 + RUN_TYPE GEO_OPT +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -5,8 +10,7 @@ &QS METHOD MNDO &SE - - &END + &END SE &END QS &SCF MAX_SCF 20 @@ -19,15 +23,11 @@ PERIODIC NONE &END CELL &COORD - H -1.01578458 .00000000 .00000000 - N .00000000 .00000000 .00000000 - H .33859487 .95769088 .00000000 - H .33859487 -.47884544 -.82938463 - H .33859487 -.47884544 .82938463 + H -1.01578458 .00000000 .00000000 + N .00000000 .00000000 .00000000 + H .33859487 .95769088 .00000000 + H .33859487 -.47884544 -.82938463 + H .33859487 -.47884544 .82938463 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT nh4 - RUN_TYPE GEO_OPT -&END GLOBAL diff --git a/tests/SE/regtest-2-1/st.inp b/tests/SE/regtest-2-1/st.inp index b734465aba..66d9ae8c43 100644 --- a/tests/SE/regtest-2-1/st.inp +++ b/tests/SE/regtest-2-1/st.inp @@ -1,11 +1,15 @@ +&GLOBAL + PROJECT st + RUN_TYPE GEO_OPT +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD MNDO &SE - - &END + &END SE &END QS &SCF SCF_GUESS ATOMIC @@ -17,26 +21,22 @@ PERIODIC NONE &END CELL &COORD - C .00000000 .00000000 .00000000 - N 1.37642000 .00000000 .00000000 - N 1.98737272 1.13162901 .00000000 - C 1.23348027 2.28696635 .00006707 - N -.14276973 2.28704585 .00009163 - N -.75370186 1.15523527 .00004764 - O -.51471948 -1.25226324 -.00009551 - O 1.74818974 3.53921208 .00007025 - C -1.92304628 -1.38167327 -.00006141 - H -2.37921736 -.94831519 -.89666631 - H -2.37897217 -.94903653 .89700422 - H -2.04217722 -2.46893609 -.00049319 - C 3.15650139 3.66867773 .00019783 - H 3.61260692 3.23581116 -.89667781 - H 3.61245200 3.23561092 .89705557 - H 3.27563851 4.75595001 .00035950 + C .00000000 .00000000 .00000000 + N 1.37642000 .00000000 .00000000 + N 1.98737272 1.13162901 .00000000 + C 1.23348027 2.28696635 .00006707 + N -.14276973 2.28704585 .00009163 + N -.75370186 1.15523527 .00004764 + O -.51471948 -1.25226324 -.00009551 + O 1.74818974 3.53921208 .00007025 + C -1.92304628 -1.38167327 -.00006141 + H -2.37921736 -.94831519 -.89666631 + H -2.37897217 -.94903653 .89700422 + H -2.04217722 -2.46893609 -.00049319 + C 3.15650139 3.66867773 .00019783 + H 3.61260692 3.23581116 -.89667781 + H 3.61245200 3.23561092 .89705557 + H 3.27563851 4.75595001 .00035950 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT st - RUN_TYPE GEO_OPT -&END GLOBAL diff --git a/tests/SE/regtest-2-2/2h2o_disp1.inp b/tests/SE/regtest-2-2/2h2o_disp1.inp index b9834e5fdf..ea6f60ce85 100644 --- a/tests/SE/regtest-2-2/2h2o_disp1.inp +++ b/tests/SE/regtest-2-2/2h2o_disp1.inp @@ -1,15 +1,20 @@ +&GLOBAL + PROJECT 2h2o + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM3 &SE - DISPERSION T - DISPERSION_RADIUS 15. - COORDINATION_CUTOFF 1.e-4 - D3_SCALING 1.0 1.2 1.4 - DISPERSION_PARAMETER_FILE dftd3.dat - &END + COORDINATION_CUTOFF 1.e-4 + D3_SCALING 1.0 1.2 1.4 + DISPERSION T + DISPERSION_PARAMETER_FILE dftd3.dat + DISPERSION_RADIUS 15. + &END SE &END QS &SCF SCF_GUESS MOPAC @@ -20,16 +25,12 @@ ABC 20.0 20.0 20.0 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT 2h2o - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/SE/regtest-2-2/2h2o_disp2.inp b/tests/SE/regtest-2-2/2h2o_disp2.inp index 0a932ff4b3..3f8e4f47ba 100644 --- a/tests/SE/regtest-2-2/2h2o_disp2.inp +++ b/tests/SE/regtest-2-2/2h2o_disp2.inp @@ -1,39 +1,40 @@ +&GLOBAL + PROJECT 2h2o + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM3 &SE - DISPERSION T - DISPERSION_RADIUS 15. - COORDINATION_CUTOFF 1.e-4 - D3_SCALING 1.0 1.2 1.4 - DISPERSION_PARAMETER_FILE dftd3.dat - &END + COORDINATION_CUTOFF 1.e-4 + D3_SCALING 1.0 1.2 1.4 + DISPERSION T + DISPERSION_PARAMETER_FILE dftd3.dat + DISPERSION_RADIUS 15. + &END SE &END QS &SCF SCF_GUESS MOPAC &END SCF &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 20.0 20.0 20.0 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 &END COORD &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT 2h2o - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/SE/regtest-2-2/2h2o_disp3.inp b/tests/SE/regtest-2-2/2h2o_disp3.inp index a7af42f359..a6c19d8e1a 100644 --- a/tests/SE/regtest-2-2/2h2o_disp3.inp +++ b/tests/SE/regtest-2-2/2h2o_disp3.inp @@ -1,53 +1,55 @@ +&GLOBAL + PROJECT 2h2o + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 5 + TEMPERATURE 300 + TIMESTEP 0.5 + &END MD + &PRINT + &TRAJECTORY OFF + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM3 &SE - DISPERSION T - DISPERSION_RADIUS 15. - COORDINATION_CUTOFF 1.e-4 - D3_SCALING 1.0 1.2 1.4 - DISPERSION_PARAMETER_FILE dftd3.dat - &END + COORDINATION_CUTOFF 1.e-4 + D3_SCALING 1.0 1.2 1.4 + DISPERSION T + DISPERSION_PARAMETER_FILE dftd3.dat + DISPERSION_RADIUS 15. + &END SE &END QS &SCF SCF_GUESS MOPAC &END SCF &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL ABC 20.0 20.0 20.0 &END CELL &COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 1.000000 H2O1 - H 0.942809 0.000000 -0.333333 H2O1 - O -1.617979 -0.948062 -2.341650 H2O2 - H -2.529195 -1.296822 -2.122437 H2O2 - H -1.534288 -0.833088 -3.331486 H2O2 + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 &END COORD &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT 2h2o - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 5 - TIMESTEP 0.5 - TEMPERATURE 300 - &END MD - &PRINT - &VELOCITIES OFF - &END - &TRAJECTORY OFF - &END - &END -&END diff --git a/tests/SE/regtest-2-2/CH3Cl2.inp b/tests/SE/regtest-2-2/CH3Cl2.inp index b6c58f1a04..1275f15aec 100644 --- a/tests/SE/regtest-2-2/CH3Cl2.inp +++ b/tests/SE/regtest-2-2/CH3Cl2.inp @@ -1,3 +1,20 @@ +&GLOBAL + PROJECT CH3Cl2 + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG +&END DEBUG + +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TEMPERATURE 300 + TIMESTEP 0.1 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -5,12 +22,12 @@ &QS METHOD PM6 &SE - ANALYTICAL_GRADIENTS T - &END + ANALYTICAL_GRADIENTS T + &END SE &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-6 + SCF_GUESS ATOMIC &END SCF &END DFT &SUBSYS @@ -19,31 +36,17 @@ PERIODIC NONE &END CELL &COORD - H 1.993159 1.759423 3.347927 - H 0.233386 1.618910 3.687861 - H 0.829187 2.854381 2.524314 - C 1.049523 2.304150 3.443131 -Cl 1.214962 3.504400 4.802289 -Cl 0.796082 0.465450 1.360996 + H 1.993159 1.759423 3.347927 + H 0.233386 1.618910 3.687861 + H 0.829187 2.854381 2.524314 + C 1.049523 2.304150 3.443131 + Cl 1.214962 3.504400 4.802289 + Cl 0.796082 0.465450 1.360996 &END COORD &PRINT &KINDS SE_PARAMETERS - &END - &END + &END KINDS + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH3Cl2 - RUN_TYPE DEBUG -&END GLOBAL -&MOTION - &MD - TEMPERATURE 300 - ENSEMBLE NVE - TIMESTEP 0.1 - STEPS 1 - &END -&END -&DEBUG -&END diff --git a/tests/SE/regtest-2-2/Fe2.inp b/tests/SE/regtest-2-2/Fe2.inp index acc7b9523c..b849f41d81 100644 --- a/tests/SE/regtest-2-2/Fe2.inp +++ b/tests/SE/regtest-2-2/Fe2.inp @@ -1,37 +1,38 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT Fe2 RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT + &PRINT + &AO_MATRICES + CORE_HAMILTONIAN + DENSITY + KOHN_SHAM_MATRIX + OVERLAP + &END AO_MATRICES + &END PRINT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 SCF_GUESS mopac &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.1 - &END + ALPHA 0.1 + METHOD DIRECT_P_MIXING + &END MIXING &OUTER_SCF EPS_SCF 1.0E-6 MAX_SCF 5 - &END + &END OUTER_SCF &END SCF - &PRINT - &AO_MATRICES - DENSITY - CORE_HAMILTONIAN - OVERLAP - KOHN_SHAM_MATRIX - &END - &END &END DFT &SUBSYS &CELL @@ -39,14 +40,14 @@ PERIODIC NONE &END CELL &COORD - Fe 0.000000 0.000000 0.000000 - Fe 1.888029809 0.000000 0.000000 + Fe 0.000000 0.000000 0.000000 + Fe 1.888029809 0.000000 0.000000 &END COORD &PRINT &KINDS - SE_PARAMETERS BASIS_SET POTENTIAL + SE_PARAMETERS &END KINDS &END PRINT &END SUBSYS diff --git a/tests/SE/regtest-2-2/FeC.inp b/tests/SE/regtest-2-2/FeC.inp index aaaa774f4b..d105c36755 100644 --- a/tests/SE/regtest-2-2/FeC.inp +++ b/tests/SE/regtest-2-2/FeC.inp @@ -1,37 +1,38 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT FeC RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT + &PRINT + &AO_MATRICES + CORE_HAMILTONIAN + DENSITY + KOHN_SHAM_MATRIX + OVERLAP + &END AO_MATRICES + &END PRINT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 SCF_GUESS mopac &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.1 - &END + ALPHA 0.1 + METHOD DIRECT_P_MIXING + &END MIXING &OUTER_SCF EPS_SCF 1.0E-6 MAX_SCF 5 - &END + &END OUTER_SCF &END SCF - &PRINT - &AO_MATRICES - DENSITY - CORE_HAMILTONIAN - OVERLAP - KOHN_SHAM_MATRIX - &END - &END &END DFT &SUBSYS &CELL @@ -39,14 +40,14 @@ PERIODIC NONE &END CELL &COORD - Fe 0.000000 0.000000 0.000000 - C 1.300000 0.000000 0.000000 + Fe 0.000000 0.000000 0.000000 + C 1.300000 0.000000 0.000000 &END COORD &PRINT &KINDS - SE_PARAMETERS BASIS_SET POTENTIAL + SE_PARAMETERS &END KINDS &END PRINT &END SUBSYS diff --git a/tests/SE/regtest-2-2/FeH_1cat.inp b/tests/SE/regtest-2-2/FeH_1cat.inp index 7a0f7b0f44..2cc9a71ba2 100644 --- a/tests/SE/regtest-2-2/FeH_1cat.inp +++ b/tests/SE/regtest-2-2/FeH_1cat.inp @@ -1,16 +1,25 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT FeH_1cat RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT CHARGE 1 + &PRINT + &AO_MATRICES + CORE_HAMILTONIAN + DENSITY + KOHN_SHAM_MATRIX + OVERLAP + &END AO_MATRICES + &END PRINT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF EPS_SCF 1.0E-6 @@ -18,22 +27,14 @@ MAX_SCF 50 SCF_GUESS mopac &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.1 - &END + ALPHA 0.1 + METHOD DIRECT_P_MIXING + &END MIXING &OUTER_SCF EPS_SCF 1.0E-6 MAX_SCF 5 - &END + &END OUTER_SCF &END SCF - &PRINT - &AO_MATRICES - DENSITY - CORE_HAMILTONIAN - OVERLAP - KOHN_SHAM_MATRIX - &END - &END &END DFT &SUBSYS &CELL @@ -41,14 +42,14 @@ PERIODIC NONE &END CELL &COORD - Fe 0.000000 0.000000 0.000000 - H 1.300000 0.000000 0.000000 + Fe 0.000000 0.000000 0.000000 + H 1.300000 0.000000 0.000000 &END COORD &PRINT &KINDS - SE_PARAMETERS BASIS_SET POTENTIAL + SE_PARAMETERS &END KINDS &END PRINT &END SUBSYS diff --git a/tests/SE/regtest-2-2/FeH_7cat.inp b/tests/SE/regtest-2-2/FeH_7cat.inp index b486ddb09c..68ade6fde6 100644 --- a/tests/SE/regtest-2-2/FeH_7cat.inp +++ b/tests/SE/regtest-2-2/FeH_7cat.inp @@ -1,38 +1,39 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT FeH_7cat RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT CHARGE 7 + &PRINT + &AO_MATRICES + CORE_HAMILTONIAN + DENSITY + KOHN_SHAM_MATRIX + OVERLAP + &END AO_MATRICES + &END PRINT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 SCF_GUESS mopac &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.1 - &END + ALPHA 0.1 + METHOD DIRECT_P_MIXING + &END MIXING &OUTER_SCF EPS_SCF 1.0E-6 MAX_SCF 5 - &END + &END OUTER_SCF &END SCF - &PRINT - &AO_MATRICES - DENSITY - CORE_HAMILTONIAN - OVERLAP - KOHN_SHAM_MATRIX - &END - &END &END DFT &SUBSYS &CELL @@ -40,14 +41,14 @@ PERIODIC NONE &END CELL &COORD - Fe 0.000000 0.000000 0.000000 - H 1.300000 0.000000 0.000000 + Fe 0.000000 0.000000 0.000000 + H 1.300000 0.000000 0.000000 &END COORD &PRINT &KINDS - SE_PARAMETERS BASIS_SET POTENTIAL + SE_PARAMETERS &END KINDS &END PRINT &END SUBSYS diff --git a/tests/SE/regtest-2-2/FeH_8cat.inp b/tests/SE/regtest-2-2/FeH_8cat.inp index 4b84fd7607..717098c0f8 100644 --- a/tests/SE/regtest-2-2/FeH_8cat.inp +++ b/tests/SE/regtest-2-2/FeH_8cat.inp @@ -1,39 +1,40 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT FeH_8cat RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - LSD CHARGE 8 + LSD + &PRINT + &AO_MATRICES + CORE_HAMILTONIAN + DENSITY + KOHN_SHAM_MATRIX + OVERLAP + &END AO_MATRICES + &END PRINT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 SCF_GUESS mopac &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.1 - &END + ALPHA 0.1 + METHOD DIRECT_P_MIXING + &END MIXING &OUTER_SCF EPS_SCF 1.0E-6 MAX_SCF 5 - &END + &END OUTER_SCF &END SCF - &PRINT - &AO_MATRICES - DENSITY - CORE_HAMILTONIAN - OVERLAP - KOHN_SHAM_MATRIX - &END - &END &END DFT &SUBSYS &CELL @@ -41,14 +42,14 @@ PERIODIC NONE &END CELL &COORD - Fe 0.000000 0.000000 0.000000 - H 1.300000 0.000000 0.000000 + Fe 0.000000 0.000000 0.000000 + H 1.300000 0.000000 0.000000 &END COORD &PRINT &KINDS - SE_PARAMETERS BASIS_SET POTENTIAL + SE_PARAMETERS &END KINDS &END PRINT &END SUBSYS diff --git a/tests/SE/regtest-2-2/FeH_9cat.inp b/tests/SE/regtest-2-2/FeH_9cat.inp index e8ee7ea8f5..9f7674af8f 100644 --- a/tests/SE/regtest-2-2/FeH_9cat.inp +++ b/tests/SE/regtest-2-2/FeH_9cat.inp @@ -1,39 +1,40 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT FeH_9cat RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - LSD CHARGE 9 + LSD + &PRINT + &AO_MATRICES + CORE_HAMILTONIAN + DENSITY + KOHN_SHAM_MATRIX + OVERLAP + &END AO_MATRICES + &END PRINT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 SCF_GUESS mopac &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.1 - &END + ALPHA 0.1 + METHOD DIRECT_P_MIXING + &END MIXING &OUTER_SCF EPS_SCF 1.0E-6 MAX_SCF 5 - &END + &END OUTER_SCF &END SCF - &PRINT - &AO_MATRICES - DENSITY - CORE_HAMILTONIAN - OVERLAP - KOHN_SHAM_MATRIX - &END - &END &END DFT &SUBSYS &CELL @@ -41,14 +42,14 @@ PERIODIC NONE &END CELL &COORD - Fe 0.000000 0.000000 0.000000 - H 1.300000 0.000000 0.000000 + Fe 0.000000 0.000000 0.000000 + H 1.300000 0.000000 0.000000 &END COORD &PRINT &KINDS - SE_PARAMETERS BASIS_SET POTENTIAL + SE_PARAMETERS &END KINDS &END PRINT &END SUBSYS diff --git a/tests/SE/regtest-2-2/H2O-32.inp b/tests/SE/regtest-2-2/H2O-32.inp index e7c38dc738..a7834ad643 100644 --- a/tests/SE/regtest-2-2/H2O-32.inp +++ b/tests/SE/regtest-2-2/H2O-32.inp @@ -1,148 +1,149 @@ +&GLOBAL + FLUSH_SHOULD_FLUSH + PRINT_LEVEL LOW + PROJECT H2O-32 + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT + &POISSON + &EWALD + ALPHA 0.5 + EWALD_TYPE EWALD + GMAX 21 21 21 + &MULTIPOLES + MAX_MULTIPOLE_EXPANSION QUADRUPOLE + &END MULTIPOLES + &END EWALD + &END POISSON &QS METHOD PM6 &SE - PERIODIC EWALD INTEGRAL_SCREENING KDSO-D + PERIODIC EWALD &COULOMB - CUTOFF 6.0 - &END - &END + CUTOFF 6.0 + &END COULOMB + &END SE &END QS &SCF EPS_SCF 1.0E-5 MAX_SCF 100 - &DIAGONALIZATION T - ALGORITHM STANDARD - EPS_JACOBI 1.E-1 - JACOBI_THRESHOLD 1.E-7 - &END DIAGONALIZATION SCF_GUESS ATOMIC + &DIAGONALIZATION T + ALGORITHM STANDARD + EPS_JACOBI 1.E-1 + JACOBI_THRESHOLD 1.E-7 + &END DIAGONALIZATION &PRINT &RESTART OFF - &END - &END + &END RESTART + &END PRINT &END SCF - &POISSON - &EWALD - EWALD_TYPE EWALD - ALPHA 0.5 - GMAX 21 21 21 - &MULTIPOLES - MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - &END EWALD - &END POISSON &END DFT &SUBSYS &CELL ABC 9.8528 9.8528 9.8528 &END CELL &COORD -O 2.2376945344510992E+00 9.2373163949315646E+00 5.1479030869384408E+00 -O 1.2942880203006364E+00 2.0964056354442548E+00 7.6847293333382316E+00 -O 1.6830429296496494E+00 6.6187913061331241E+00 6.5588809476758103E-01 -O 2.5207658544991993E+00 4.2175138171338329E+00 1.6053232666660862E+00 -O -4.1661929581176524E-02 5.8017233690472469E+00 6.5662923823803485E+00 -O 8.9500988267324910E+00 5.7571641625859682E+00 3.7544755795784168E-01 -O 7.5511564358125769E+00 8.5809189026207306E+00 5.6644538879646644E+00 -O 4.7435974167552883E+00 9.4111428363084677E+00 8.4635980914194053E-01 -O 6.4775356167198614E+00 7.0335483780545074E+00 3.5128021047847691E+00 -O 7.7272739601924618E+00 8.2094067291247015E+00 9.2144941932577868E+00 -O 8.4125607030009668E+00 3.6851483507164731E+00 5.6542660456992202E+00 -O 8.9175829468059593E+00 1.8849501097540187E+00 1.4658159097982759E+00 -O 9.1640912173795037E+00 1.3203786398138589E-01 6.8019410229795172E+00 -O 4.9772978764556681E+00 4.2889687185236429E+00 1.7612585871083578E-01 -O 2.6237399097001344E+00 8.9981733856992143E+00 2.4915488866323656E+00 -O 8.9215387234196228E+00 3.3643094693807365E+00 8.8466611507596387E+00 -O 1.5150087419116998E+00 1.5172551991024734E+00 2.2960316306327324E+00 -O 6.2896267329641029E+00 1.0491858724493879E+00 7.3798251334522664E+00 -O 2.6731516458801883E+00 8.1990890573446340E-01 9.8528213138506260E+00 -O 8.5122145439426866E-01 2.1791826208321639E+00 5.3552429412454199E+00 -O 6.3237708954114327E+00 1.7794766518613299E+00 1.5009318430627497E-01 -O 2.6264614680809095E+00 4.4580114024238986E+00 5.7708004990307948E+00 -O 4.7060006710021716E+00 9.0962173134218158E+00 6.6352628240889313E+00 -O 3.6296274384933969E+00 6.2761911614971551E+00 3.0612359508081237E+00 -O 3.2394182709858805E+00 6.8899640360457042E+00 7.4459388663937407E+00 -O 5.1807746713466907E+00 3.5456991000275204E+00 6.3211035443398416E+00 -O 5.2784226332150226E+00 6.7985784794943802E+00 9.4207139396992190E+00 -O 9.5507850140389372E-01 5.7880214563538672E+00 4.1331230019363705E+00 -O 9.5658576410957394E+00 8.3418017694008384E+00 3.6998077283514426E+00 -O 8.7569545761836682E+00 4.4243151498678914E+00 2.8735689523256394E+00 -O 1.4036653528410197E+00 8.7350057874348082E+00 8.3699585160809509E+00 -O 7.7555922895663327E+00 9.2504546526473685E+00 1.8592010691316245E+00 -H 1.6407877412510596E+00 1.0068548590280274E+01 5.4349411424114384E+00 -H 3.0925910322299801E+00 9.4724915113630210E+00 5.7382604892917222E+00 -H 5.5177326327946152E-01 2.7481408425737577E+00 8.1136013982384902E+00 -H 1.7542355211388583E+00 2.8044123871917108E+00 7.0367808786129853E+00 -H 2.0588014442128459E+00 5.6531001781361949E+00 1.0476322303079948E+00 -H 1.9296433207513162E+00 7.1909826329006092E+00 1.5007804630361874E+00 -H 3.4633228978264436E+00 4.2313802339847566E+00 1.0634155685229199E+00 -H 2.9065178822840547E+00 4.5110301264132833E+00 2.5496362122138696E+00 -H 8.8842342744405445E-01 5.3074375297724794E+00 6.6616420469954871E+00 -H 1.8473955038335865E-01 6.2979493929305992E+00 5.6373342798499966E+00 -H 9.9419569498741218E+00 6.1571810442276016E+00 5.9096312029400544E-01 -H 8.6215659699225569E+00 6.5516311444244355E+00 -2.4532509202443073E-01 -H 8.0452464261236809E+00 8.0269586483196811E+00 6.4018891053078155E+00 -H 8.4267445669407568E+00 9.0676321230259838E+00 5.2631615777347731E+00 -H 4.3136898842925833E+00 1.0159529570064540E+01 1.8725188116973102E-01 -H 5.5768693491207575E+00 9.9827042770480858E+00 1.1733569106347508E+00 -H 6.5854803750356883E+00 7.8995339520470687E+00 2.9194954064298013E+00 -H 6.8646877016765186E+00 7.4564524134700880E+00 4.4225561734657655E+00 -H 7.7636294849453895E+00 8.7607546297506858E+00 1.0168042482264600E+01 -H 7.8694158206765703E+00 9.0207523357622961E+00 8.5665158370647987E+00 -H 8.2594426273976183E+00 3.3166380625589418E+00 6.6274406565619577E+00 -H 8.9772862680885606E+00 4.5899764769138471E+00 5.9347519939011626E+00 -H 1.0000772771904709E+01 1.6529382058172173E+00 1.6295995100067877E+00 -H 8.7992042880487382E+00 2.5831764979109790E+00 2.2601514296758789E+00 -H 9.7736480889361133E+00 1.0030215122970800E+00 6.6152924314139803E+00 -H 9.8843233246820876E+00 -3.8795572305513260E-01 7.4006879264895060E+00 -H 4.7349194895923929E+00 4.5285741347182249E+00 -8.2491504717316888E-01 -H 5.5198980668014910E+00 5.1982069798766188E+00 3.9266956048630230E-01 -H 3.5708913302900478E+00 9.2994169466894103E+00 2.0567601100606940E+00 -H 2.7633644772616854E+00 9.3767818546497441E+00 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3.4377404576690855E+00 3.7933066301359220E+00 5.5693371319054812E+00 + H 5.6521955931196368E+00 9.1392215616350096E+00 6.1542032005069904E+00 + H 4.9773998331473006E+00 9.6781332549680332E+00 7.4908856950427918E+00 + H 4.5830443051286389E+00 6.5554372816067898E+00 3.4635586406438454E+00 + H 3.2189766664936212E+00 7.2623751516936705E+00 2.9581580884562899E+00 + H 3.9008893691760855E+00 7.4925038998162075E+00 6.8619254186165879E+00 + H 3.8494074856076694E+00 6.8789471945506513E+00 8.3327859363449441E+00 + H 5.9935857635783520E+00 3.7279295054070198E+00 5.6813827642295065E+00 + H 5.4478281934946180E+00 2.5454647927190650E+00 6.5853289921313758E+00 + H 5.0031028626372249E+00 7.5308128014107929E+00 1.0148633829239456E+01 + H 6.1506087325901007E+00 7.3280771562726539E+00 9.0592910473987462E+00 + H 1.9532780876127656E+00 5.4151856324727525E+00 4.3216969670039580E+00 + H 5.1870720157619277E-01 4.9228904950952819E+00 3.6793939566512952E+00 + H 9.7975942199144104E+00 7.3069171306390794E+00 3.6264652513726618E+00 + H 1.0561987392397146E+01 8.6909800866866043E+00 3.6136302495113584E+00 + H 8.4271004148237640E+00 5.1469522009693076E+00 2.1588780453426613E+00 + H 8.0268295550480246E+00 4.6203152015651368E+00 3.6125215232036645E+00 + H 2.0973255520734502E+00 8.0620447984544068E+00 7.8486057687243447E+00 + H 1.0136656971219933E+00 8.0233776741699216E+00 9.0400133196715835E+00 + H 8.1557435444913722E+00 1.0266890381205883E+01 1.8502113241012814E+00 + H 8.6154918577010786E+00 8.7756656997671385E+00 2.3036770892210439E+00 &END COORD - &END + &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-32 - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW - FLUSH_SHOULD_FLUSH -&END GLOBAL diff --git a/tests/SE/regtest-2-2/Hg_cat.inp b/tests/SE/regtest-2-2/Hg_cat.inp index 550afb3c78..0566562cd7 100644 --- a/tests/SE/regtest-2-2/Hg_cat.inp +++ b/tests/SE/regtest-2-2/Hg_cat.inp @@ -1,49 +1,50 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT Hg_cat RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - LSD CHARGE 1 + LSD + &PRINT + &AO_MATRICES + CORE_HAMILTONIAN + DENSITY + KOHN_SHAM_MATRIX + OVERLAP + &END AO_MATRICES + &MO + EIGENVALUES + EIGENVECTORS + &END MO + &END PRINT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 SCF_GUESS mopac &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.1 - &END + ALPHA 0.1 + METHOD DIRECT_P_MIXING + &END MIXING &OT OFF - ROTATION LINESEARCH 3PNT MINIMIZER CG PRECONDITIONER NONE - &END + ROTATION + &END OT &OUTER_SCF EPS_SCF 1.0E-6 MAX_SCF 5 - &END + &END OUTER_SCF &END SCF - &PRINT - &MO - EIGENVECTORS - EIGENVALUES - &END - &AO_MATRICES - DENSITY - CORE_HAMILTONIAN - OVERLAP - KOHN_SHAM_MATRIX - &END - &END &END DFT &SUBSYS &CELL @@ -51,13 +52,13 @@ PERIODIC NONE &END CELL &COORD - Hg 0.000000 0.000000 0.000000 + Hg 0.000000 0.000000 0.000000 &END COORD &PRINT &KINDS - SE_PARAMETERS BASIS_SET POTENTIAL + SE_PARAMETERS &END KINDS &END PRINT &END SUBSYS diff --git a/tests/SE/regtest-2-2/Hg_dicat.inp b/tests/SE/regtest-2-2/Hg_dicat.inp index cd47e08994..36f2fca192 100644 --- a/tests/SE/regtest-2-2/Hg_dicat.inp +++ b/tests/SE/regtest-2-2/Hg_dicat.inp @@ -1,8 +1,9 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT Hg_dicat RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -10,25 +11,25 @@ &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 SCF_GUESS mopac &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.1 - &END + ALPHA 0.1 + METHOD DIRECT_P_MIXING + &END MIXING &OT LINESEARCH 3PNT MINIMIZER CG PRECONDITIONER NONE - &END + &END OT &OUTER_SCF EPS_SCF 1.0E-6 MAX_SCF 5 - &END + &END OUTER_SCF &END SCF &END DFT &SUBSYS @@ -37,13 +38,13 @@ PERIODIC NONE &END CELL &COORD - Hg 0.000000 0.000000 0.000000 + Hg 0.000000 0.000000 0.000000 &END COORD &PRINT &KINDS - SE_PARAMETERS BASIS_SET POTENTIAL + SE_PARAMETERS &END KINDS &END PRINT &END SUBSYS diff --git a/tests/SE/regtest-2-2/Hg_dicat2.inp b/tests/SE/regtest-2-2/Hg_dicat2.inp index 72b7b54a66..60a849029a 100644 --- a/tests/SE/regtest-2-2/Hg_dicat2.inp +++ b/tests/SE/regtest-2-2/Hg_dicat2.inp @@ -1,8 +1,9 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT Hg_dicat2 RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -10,24 +11,24 @@ &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 SCF_GUESS mopac &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.1 - &END + ALPHA 0.1 + METHOD DIRECT_P_MIXING + &END MIXING &OT MINIMIZER DIIS PRECONDITIONER NONE - &END + &END OT &OUTER_SCF EPS_SCF 1.0E-6 MAX_SCF 5 - &END + &END OUTER_SCF &END SCF &END DFT &SUBSYS @@ -36,13 +37,13 @@ PERIODIC NONE &END CELL &COORD - Hg 0.000000 0.000000 0.000000 + Hg 0.000000 0.000000 0.000000 &END COORD &PRINT &KINDS - SE_PARAMETERS BASIS_SET POTENTIAL + SE_PARAMETERS &END KINDS &END PRINT &END SUBSYS diff --git a/tests/SE/regtest-2-2/Hg_dicat3.inp b/tests/SE/regtest-2-2/Hg_dicat3.inp index 4eac179b6b..f70d41fc85 100644 --- a/tests/SE/regtest-2-2/Hg_dicat3.inp +++ b/tests/SE/regtest-2-2/Hg_dicat3.inp @@ -1,8 +1,9 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT Hg_dicat3 RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -10,24 +11,24 @@ &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 SCF_GUESS mopac &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.1 - &END + ALPHA 0.1 + METHOD DIRECT_P_MIXING + &END MIXING &OT MINIMIZER SD PRECONDITIONER NONE - &END + &END OT &OUTER_SCF EPS_SCF 1.0E-6 MAX_SCF 5 - &END + &END OUTER_SCF &END SCF &END DFT &SUBSYS @@ -36,13 +37,13 @@ PERIODIC NONE &END CELL &COORD - Hg 0.000000 0.000000 0.000000 + Hg 0.000000 0.000000 0.000000 &END COORD &PRINT &KINDS - SE_PARAMETERS BASIS_SET POTENTIAL + SE_PARAMETERS &END KINDS &END PRINT &END SUBSYS diff --git a/tests/SE/regtest-2-2/O2-UKS-MNDO-relax_multip.inp b/tests/SE/regtest-2-2/O2-UKS-MNDO-relax_multip.inp index 8cd19b52a9..2d733d3290 100644 --- a/tests/SE/regtest-2-2/O2-UKS-MNDO-relax_multip.inp +++ b/tests/SE/regtest-2-2/O2-UKS-MNDO-relax_multip.inp @@ -1,58 +1,58 @@ &GLOBAL - PROJECT O2-UKS-MNDO-relax_multip - RUN_TYPE geo_opt - PRINT_LEVEL low + PRINT_LEVEL low + PROJECT O2-UKS-MNDO-relax_multip + RUN_TYPE geo_opt &END GLOBAL &MOTION - &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 30 - MAX_DR 0.001 - RMS_DR 0.0005 - MAX_FORCE 0.00015 - RMS_FORCE 0.0001 - &END GEO_OPT - &PRINT - &STRUCTURE_DATA - DISTANCE 1 2 - &END STRUCTURE_DATA - &END PRINT + &GEO_OPT + MAX_DR 0.001 + MAX_FORCE 0.00015 + MAX_ITER 30 + OPTIMIZER BFGS + RMS_DR 0.0005 + RMS_FORCE 0.0001 + &END GEO_OPT + &PRINT + &STRUCTURE_DATA + DISTANCE 1 2 + &END STRUCTURE_DATA + &END PRINT &END MOTION &FORCE_EVAL - METHOD Quickstep - &DFT - UKS - RELAX_MULTIPLICITY 1.0E-6 - &QS - METHOD MNDO - &SE - &END SE - &END QS - &SCF - ADDED_MOS 2 - EPS_SCF 1.0E-6 - SCF_GUESS atomic - &END SCF - &END DFT - &SUBSYS - &CELL - ABC 10.0 10.0 10.0 - PERIODIC none - &END CELL - &COORD - O 0.000000 0.000000 -0.600000 - O 0.000000 0.000000 0.600000 - &END COORD - &PRINT - &STRUCTURE_DATA - DISTANCE 1 2 - &END STRUCTURE_DATA - &KINDS - BASIS_SET - POTENTIAL - &END KINDS - &END PRINT - &END SUBSYS + METHOD Quickstep + &DFT + RELAX_MULTIPLICITY 1.0E-6 + UKS + &QS + METHOD MNDO + &SE + &END SE + &END QS + &SCF + ADDED_MOS 2 + EPS_SCF 1.0E-6 + SCF_GUESS atomic + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 10.0 10.0 10.0 + PERIODIC none + &END CELL + &COORD + O 0.000000 0.000000 -0.600000 + O 0.000000 0.000000 0.600000 + &END COORD + &PRINT + &KINDS + BASIS_SET + POTENTIAL + &END KINDS + &STRUCTURE_DATA + DISTANCE 1 2 + &END STRUCTURE_DATA + &END PRINT + &END SUBSYS &END FORCE_EVAL diff --git a/tests/SE/regtest-2-2/Pt-cis-2xpet3Cl2-si-noc.inp b/tests/SE/regtest-2-2/Pt-cis-2xpet3Cl2-si-noc.inp index e33cf107b0..46c6bd4cf4 100644 --- a/tests/SE/regtest-2-2/Pt-cis-2xpet3Cl2-si-noc.inp +++ b/tests/SE/regtest-2-2/Pt-cis-2xpet3Cl2-si-noc.inp @@ -1,18 +1,20 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT Pt-cis-2xpet3Cl2-si-noc RUN_TYPE GEO_OPT - PRINT_LEVEL LOW &END GLOBAL + &MOTION - &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 1 - MAX_DR 0.01 - RMS_DR 0.005 - MAX_FORCE 0.0015 - RMS_FORCE 0.001 - &END GEO_OPT + &GEO_OPT + MAX_DR 0.01 + MAX_FORCE 0.0015 + MAX_ITER 1 + OPTIMIZER BFGS + RMS_DR 0.005 + RMS_FORCE 0.001 + &END GEO_OPT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -21,22 +23,22 @@ &SE &MEMORY MAX_MEMORY 100 - &END - &END + &END MEMORY + &END SE &END QS &SCF - MAX_SCF 20 EPS_SCF 1.0E-4 + MAX_SCF 20 SCF_GUESS atomic &OT MINIMIZER DIIS N_DIIS 7 PRECONDITIONER NONE - &END + &END OT &OUTER_SCF - MAX_SCF 5 EPS_SCF 1.0E-4 - &END + MAX_SCF 5 + &END OUTER_SCF &END SCF &END DFT &SUBSYS @@ -45,53 +47,53 @@ PERIODIC NONE &END CELL &COORD -Pt 5.664194 4.348452 6.089697 -Cl 5.664194 4.348452 8.432092 -Cl 7.963412 4.348452 5.646152 - P 3.475479 4.361633 6.698833 - P 5.863001 4.289642 3.829353 - C 3.079497 2.768742 7.500998 - C 2.146824 4.433308 5.436883 - C 2.947475 5.675961 7.848487 - C 6.606138 5.844605 3.230467 - C 4.333126 4.193223 2.823153 - C 6.882213 2.963555 3.111233 - C 3.872823 1.730794 6.749773 - H 3.395411 2.809009 8.564407 - H 1.999780 2.536631 7.504078 - H 2.367198 3.695945 4.640643 - C 2.008353 5.821781 4.874901 - H 1.178219 4.100756 5.857728 - C 1.580673 5.457600 8.429502 - H 2.997252 6.645945 7.314322 - H 3.695390 5.752483 8.669544 - H 7.710505 5.775320 3.313801 - H 6.388757 6.052665 2.168119 - C 6.070582 6.928852 4.131128 - H 3.777599 5.141109 2.972847 - C 4.530970 3.969292 1.350200 - H 3.690088 3.388023 3.232376 - C 6.299818 1.633085 3.501303 - H 6.960889 3.064331 2.013199 - H 7.923146 3.056503 3.490605 - H 3.592315 4.142662 0.793766 - H 4.846572 2.934673 1.132732 - H 5.288590 4.651249 0.928709 - H 6.744835 7.802927 4.148583 - H 5.981224 6.552987 5.178905 - H 5.079755 7.281473 3.796705 - H 6.919516 0.805474 3.112487 - H 5.280316 1.494462 3.102453 - H 6.260516 1.526321 4.600993 - H 1.323767 6.269682 9.133831 - H 1.527561 4.510683 8.993283 - H 0.793766 5.438218 7.657200 - H 3.954499 0.793766 7.327787 - H 4.907143 2.104697 6.559379 - H 3.404264 1.484302 5.781142 - H 1.511300 5.810548 3.888687 - H 2.990791 6.311146 4.747730 - H 1.399317 6.465175 5.533297 + Pt 5.664194 4.348452 6.089697 + Cl 5.664194 4.348452 8.432092 + Cl 7.963412 4.348452 5.646152 + P 3.475479 4.361633 6.698833 + P 5.863001 4.289642 3.829353 + C 3.079497 2.768742 7.500998 + C 2.146824 4.433308 5.436883 + C 2.947475 5.675961 7.848487 + C 6.606138 5.844605 3.230467 + C 4.333126 4.193223 2.823153 + C 6.882213 2.963555 3.111233 + C 3.872823 1.730794 6.749773 + H 3.395411 2.809009 8.564407 + H 1.999780 2.536631 7.504078 + H 2.367198 3.695945 4.640643 + C 2.008353 5.821781 4.874901 + H 1.178219 4.100756 5.857728 + C 1.580673 5.457600 8.429502 + H 2.997252 6.645945 7.314322 + H 3.695390 5.752483 8.669544 + H 7.710505 5.775320 3.313801 + H 6.388757 6.052665 2.168119 + C 6.070582 6.928852 4.131128 + H 3.777599 5.141109 2.972847 + C 4.530970 3.969292 1.350200 + H 3.690088 3.388023 3.232376 + C 6.299818 1.633085 3.501303 + H 6.960889 3.064331 2.013199 + H 7.923146 3.056503 3.490605 + H 3.592315 4.142662 0.793766 + H 4.846572 2.934673 1.132732 + H 5.288590 4.651249 0.928709 + H 6.744835 7.802927 4.148583 + H 5.981224 6.552987 5.178905 + H 5.079755 7.281473 3.796705 + H 6.919516 0.805474 3.112487 + H 5.280316 1.494462 3.102453 + H 6.260516 1.526321 4.600993 + H 1.323767 6.269682 9.133831 + H 1.527561 4.510683 8.993283 + H 0.793766 5.438218 7.657200 + H 3.954499 0.793766 7.327787 + H 4.907143 2.104697 6.559379 + H 3.404264 1.484302 5.781142 + H 1.511300 5.810548 3.888687 + H 2.990791 6.311146 4.747730 + H 1.399317 6.465175 5.533297 &END COORD &PRINT &KINDS diff --git a/tests/SE/regtest-2-2/Pt-cis-2xpet3Cl2-si.inp b/tests/SE/regtest-2-2/Pt-cis-2xpet3Cl2-si.inp index a90cdb0c2d..7c4ce55239 100644 --- a/tests/SE/regtest-2-2/Pt-cis-2xpet3Cl2-si.inp +++ b/tests/SE/regtest-2-2/Pt-cis-2xpet3Cl2-si.inp @@ -1,22 +1,24 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT Pt-cis-2xpet3Cl2-si RUN_TYPE GEO_OPT - PRINT_LEVEL LOW &END GLOBAL + &MOTION - &GEO_OPT - &BFGS - USE_MODEL_HESSIAN FALSE - USE_RAT_FUN_OPT FALSE - &END - OPTIMIZER BFGS - MAX_ITER 1 - MAX_DR 0.01 - RMS_DR 0.005 - MAX_FORCE 0.0015 - RMS_FORCE 0.001 - &END GEO_OPT + &GEO_OPT + MAX_DR 0.01 + MAX_FORCE 0.0015 + MAX_ITER 1 + OPTIMIZER BFGS + RMS_DR 0.005 + RMS_FORCE 0.001 + &BFGS + USE_MODEL_HESSIAN FALSE + USE_RAT_FUN_OPT FALSE + &END BFGS + &END GEO_OPT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -24,24 +26,24 @@ METHOD PM6 &SE &MEMORY - MAX_MEMORY 100 COMPRESS - &END - &END + MAX_MEMORY 100 + &END MEMORY + &END SE &END QS &SCF - MAX_SCF 20 EPS_SCF 1.0E-4 + MAX_SCF 20 SCF_GUESS atomic &OT MINIMIZER DIIS N_DIIS 7 PRECONDITIONER NONE - &END + &END OT &OUTER_SCF - MAX_SCF 5 EPS_SCF 1.0E-4 - &END + MAX_SCF 5 + &END OUTER_SCF &END SCF &END DFT &SUBSYS @@ -50,53 +52,53 @@ PERIODIC NONE &END CELL &COORD -Pt 5.664194 4.348452 6.089697 -Cl 5.664194 4.348452 8.432092 -Cl 7.963412 4.348452 5.646152 - P 3.475479 4.361633 6.698833 - P 5.863001 4.289642 3.829353 - C 3.079497 2.768742 7.500998 - C 2.146824 4.433308 5.436883 - C 2.947475 5.675961 7.848487 - C 6.606138 5.844605 3.230467 - C 4.333126 4.193223 2.823153 - C 6.882213 2.963555 3.111233 - C 3.872823 1.730794 6.749773 - H 3.395411 2.809009 8.564407 - H 1.999780 2.536631 7.504078 - H 2.367198 3.695945 4.640643 - C 2.008353 5.821781 4.874901 - H 1.178219 4.100756 5.857728 - C 1.580673 5.457600 8.429502 - H 2.997252 6.645945 7.314322 - H 3.695390 5.752483 8.669544 - H 7.710505 5.775320 3.313801 - H 6.388757 6.052665 2.168119 - C 6.070582 6.928852 4.131128 - H 3.777599 5.141109 2.972847 - C 4.530970 3.969292 1.350200 - H 3.690088 3.388023 3.232376 - C 6.299818 1.633085 3.501303 - H 6.960889 3.064331 2.013199 - H 7.923146 3.056503 3.490605 - H 3.592315 4.142662 0.793766 - H 4.846572 2.934673 1.132732 - H 5.288590 4.651249 0.928709 - H 6.744835 7.802927 4.148583 - H 5.981224 6.552987 5.178905 - H 5.079755 7.281473 3.796705 - H 6.919516 0.805474 3.112487 - H 5.280316 1.494462 3.102453 - H 6.260516 1.526321 4.600993 - H 1.323767 6.269682 9.133831 - H 1.527561 4.510683 8.993283 - H 0.793766 5.438218 7.657200 - H 3.954499 0.793766 7.327787 - H 4.907143 2.104697 6.559379 - H 3.404264 1.484302 5.781142 - H 1.511300 5.810548 3.888687 - H 2.990791 6.311146 4.747730 - H 1.399317 6.465175 5.533297 + Pt 5.664194 4.348452 6.089697 + Cl 5.664194 4.348452 8.432092 + Cl 7.963412 4.348452 5.646152 + P 3.475479 4.361633 6.698833 + P 5.863001 4.289642 3.829353 + C 3.079497 2.768742 7.500998 + C 2.146824 4.433308 5.436883 + C 2.947475 5.675961 7.848487 + C 6.606138 5.844605 3.230467 + C 4.333126 4.193223 2.823153 + C 6.882213 2.963555 3.111233 + C 3.872823 1.730794 6.749773 + H 3.395411 2.809009 8.564407 + H 1.999780 2.536631 7.504078 + H 2.367198 3.695945 4.640643 + C 2.008353 5.821781 4.874901 + H 1.178219 4.100756 5.857728 + C 1.580673 5.457600 8.429502 + H 2.997252 6.645945 7.314322 + H 3.695390 5.752483 8.669544 + H 7.710505 5.775320 3.313801 + H 6.388757 6.052665 2.168119 + C 6.070582 6.928852 4.131128 + H 3.777599 5.141109 2.972847 + C 4.530970 3.969292 1.350200 + H 3.690088 3.388023 3.232376 + C 6.299818 1.633085 3.501303 + H 6.960889 3.064331 2.013199 + H 7.923146 3.056503 3.490605 + H 3.592315 4.142662 0.793766 + H 4.846572 2.934673 1.132732 + H 5.288590 4.651249 0.928709 + H 6.744835 7.802927 4.148583 + H 5.981224 6.552987 5.178905 + H 5.079755 7.281473 3.796705 + H 6.919516 0.805474 3.112487 + H 5.280316 1.494462 3.102453 + H 6.260516 1.526321 4.600993 + H 1.323767 6.269682 9.133831 + H 1.527561 4.510683 8.993283 + H 0.793766 5.438218 7.657200 + H 3.954499 0.793766 7.327787 + H 4.907143 2.104697 6.559379 + H 3.404264 1.484302 5.781142 + H 1.511300 5.810548 3.888687 + H 2.990791 6.311146 4.747730 + H 1.399317 6.465175 5.533297 &END COORD &PRINT &KINDS diff --git a/tests/SE/regtest-2-2/Pt-cis-2xpet3Cl2.inp b/tests/SE/regtest-2-2/Pt-cis-2xpet3Cl2.inp index 226416b6af..cf3453bd92 100644 --- a/tests/SE/regtest-2-2/Pt-cis-2xpet3Cl2.inp +++ b/tests/SE/regtest-2-2/Pt-cis-2xpet3Cl2.inp @@ -1,39 +1,41 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT Pt-cis-2xpet3Cl2 RUN_TYPE GEO_OPT - PRINT_LEVEL LOW &END GLOBAL + &MOTION - &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 1 - MAX_DR 0.01 - RMS_DR 0.005 - MAX_FORCE 0.0015 - RMS_FORCE 0.001 - &END GEO_OPT + &GEO_OPT + MAX_DR 0.01 + MAX_FORCE 0.0015 + MAX_ITER 1 + OPTIMIZER BFGS + RMS_DR 0.005 + RMS_FORCE 0.001 + &END GEO_OPT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF - MAX_SCF 20 EPS_SCF 1.0E-4 + MAX_SCF 20 SCF_GUESS atomic &OT MINIMIZER DIIS N_DIIS 7 PRECONDITIONER NONE - &END + &END OT &OUTER_SCF - MAX_SCF 5 EPS_SCF 1.0E-4 - &END + MAX_SCF 5 + &END OUTER_SCF &END SCF &END DFT &SUBSYS @@ -42,53 +44,53 @@ PERIODIC NONE &END CELL &COORD -Pt 5.664194 4.348452 6.089697 -Cl 5.664194 4.348452 8.432092 -Cl 7.963412 4.348452 5.646152 - P 3.475479 4.361633 6.698833 - P 5.863001 4.289642 3.829353 - C 3.079497 2.768742 7.500998 - C 2.146824 4.433308 5.436883 - C 2.947475 5.675961 7.848487 - C 6.606138 5.844605 3.230467 - C 4.333126 4.193223 2.823153 - C 6.882213 2.963555 3.111233 - C 3.872823 1.730794 6.749773 - H 3.395411 2.809009 8.564407 - H 1.999780 2.536631 7.504078 - H 2.367198 3.695945 4.640643 - C 2.008353 5.821781 4.874901 - H 1.178219 4.100756 5.857728 - C 1.580673 5.457600 8.429502 - H 2.997252 6.645945 7.314322 - H 3.695390 5.752483 8.669544 - H 7.710505 5.775320 3.313801 - H 6.388757 6.052665 2.168119 - C 6.070582 6.928852 4.131128 - H 3.777599 5.141109 2.972847 - C 4.530970 3.969292 1.350200 - H 3.690088 3.388023 3.232376 - C 6.299818 1.633085 3.501303 - H 6.960889 3.064331 2.013199 - H 7.923146 3.056503 3.490605 - H 3.592315 4.142662 0.793766 - H 4.846572 2.934673 1.132732 - H 5.288590 4.651249 0.928709 - H 6.744835 7.802927 4.148583 - H 5.981224 6.552987 5.178905 - H 5.079755 7.281473 3.796705 - H 6.919516 0.805474 3.112487 - H 5.280316 1.494462 3.102453 - H 6.260516 1.526321 4.600993 - H 1.323767 6.269682 9.133831 - H 1.527561 4.510683 8.993283 - H 0.793766 5.438218 7.657200 - H 3.954499 0.793766 7.327787 - H 4.907143 2.104697 6.559379 - H 3.404264 1.484302 5.781142 - H 1.511300 5.810548 3.888687 - H 2.990791 6.311146 4.747730 - H 1.399317 6.465175 5.533297 + Pt 5.664194 4.348452 6.089697 + Cl 5.664194 4.348452 8.432092 + Cl 7.963412 4.348452 5.646152 + P 3.475479 4.361633 6.698833 + P 5.863001 4.289642 3.829353 + C 3.079497 2.768742 7.500998 + C 2.146824 4.433308 5.436883 + C 2.947475 5.675961 7.848487 + C 6.606138 5.844605 3.230467 + C 4.333126 4.193223 2.823153 + C 6.882213 2.963555 3.111233 + C 3.872823 1.730794 6.749773 + H 3.395411 2.809009 8.564407 + H 1.999780 2.536631 7.504078 + H 2.367198 3.695945 4.640643 + C 2.008353 5.821781 4.874901 + H 1.178219 4.100756 5.857728 + C 1.580673 5.457600 8.429502 + H 2.997252 6.645945 7.314322 + H 3.695390 5.752483 8.669544 + H 7.710505 5.775320 3.313801 + H 6.388757 6.052665 2.168119 + C 6.070582 6.928852 4.131128 + H 3.777599 5.141109 2.972847 + C 4.530970 3.969292 1.350200 + H 3.690088 3.388023 3.232376 + C 6.299818 1.633085 3.501303 + H 6.960889 3.064331 2.013199 + H 7.923146 3.056503 3.490605 + H 3.592315 4.142662 0.793766 + H 4.846572 2.934673 1.132732 + H 5.288590 4.651249 0.928709 + H 6.744835 7.802927 4.148583 + H 5.981224 6.552987 5.178905 + H 5.079755 7.281473 3.796705 + H 6.919516 0.805474 3.112487 + H 5.280316 1.494462 3.102453 + H 6.260516 1.526321 4.600993 + H 1.323767 6.269682 9.133831 + H 1.527561 4.510683 8.993283 + H 0.793766 5.438218 7.657200 + H 3.954499 0.793766 7.327787 + H 4.907143 2.104697 6.559379 + H 3.404264 1.484302 5.781142 + H 1.511300 5.810548 3.888687 + H 2.990791 6.311146 4.747730 + H 1.399317 6.465175 5.533297 &END COORD &PRINT &KINDS diff --git a/tests/SE/regtest-2-2/ZrF2-PM6.inp b/tests/SE/regtest-2-2/ZrF2-PM6.inp index bb711c902b..45201ab41d 100644 --- a/tests/SE/regtest-2-2/ZrF2-PM6.inp +++ b/tests/SE/regtest-2-2/ZrF2-PM6.inp @@ -1,17 +1,18 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT ZrF2-PM6 RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - ROKS MULTIP 3 + ROKS &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF EPS_SCF 1.0E-6 @@ -19,19 +20,19 @@ MAX_SCF 10 SCF_GUESS mopac &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.1 - &END + ALPHA 0.1 + METHOD DIRECT_P_MIXING + &END MIXING &OT - ROTATION LINESEARCH 3PNT MINIMIZER CG PRECONDITIONER NONE - &END + ROTATION + &END OT &OUTER_SCF EPS_SCF 1.0E-6 MAX_SCF 2 - &END + &END OUTER_SCF &END SCF &END DFT &SUBSYS @@ -40,9 +41,9 @@ PERIODIC NONE &END CELL &COORD - F 0.000000 0.000000 0.000000 -Zr 0.000000 0.000000 1.935824 - F 1.757762 0.000000 2.746804 + F 0.000000 0.000000 0.000000 + Zr 0.000000 0.000000 1.935824 + F 1.757762 0.000000 2.746804 &END COORD &PRINT &KINDS diff --git a/tests/SE/regtest-2-2/c2h5cl.inp b/tests/SE/regtest-2-2/c2h5cl.inp index 1e0e876ad4..96ff9f839f 100644 --- a/tests/SE/regtest-2-2/c2h5cl.inp +++ b/tests/SE/regtest-2-2/c2h5cl.inp @@ -1,50 +1,51 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT c2h5cl RUN_TYPE DEBUG - PRINT_LEVEL LOW &END GLOBAL + &DEBUG -&END +&END DEBUG + &FORCE_EVAL METHOD Quickstep &DFT CHARGE 0 - &QS METHOD PM6 &SE - &COULOMB - CUTOFF [angstrom] 50.0 - RC_RANGE [angstrom] 0.0 - &END - &EXCHANGE - CUTOFF [angstrom] 50.0 - RC_RANGE [angstrom] 0.0 - &END - &END + &COULOMB + CUTOFF [angstrom] 50.0 + RC_RANGE [angstrom] 0.0 + &END COULOMB + &EXCHANGE + CUTOFF [angstrom] 50.0 + RC_RANGE [angstrom] 0.0 + &END EXCHANGE + &END SE &END QS &SCF - MAX_SCF 100 EPS_SCF 1.0E-8 + MAX_SCF 100 SCF_GUESS ATOMIC &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.1 - &END + ALPHA 0.1 + METHOD DIRECT_P_MIXING + &END MIXING &OT MINIMIZER DIIS PRECONDITIONER NONE - &END + &END OT &OUTER_SCF EPS_SCF 1.0E-8 MAX_SCF 10 - &END + &END OUTER_SCF &PRINT &RESTART OFF - &END + &END RESTART &RESTART_HISTORY OFF - &END - &END + &END RESTART_HISTORY + &END PRINT &END SCF &END DFT &SUBSYS @@ -53,24 +54,24 @@ PERIODIC NONE &END CELL &COORD - C 0.00000 0.00000 0.00000 - C 1.51040 0.00000 0.00000 - H 1.92040 1.01980 0.00000 - H 1.92080 -0.50550 0.88530 - H 1.90960 -0.51230 -0.88550 - H -0.42160 0.53860 -0.86860 - H -0.42150 -1.02160 0.02840 - Cl -0.58480 0.84960 1.47790 - &END - &TOPOLOGY - CONNECTIVITY OFF - &END + C 0.00000 0.00000 0.00000 + C 1.51040 0.00000 0.00000 + H 1.92040 1.01980 0.00000 + H 1.92080 -0.50550 0.88530 + H 1.90960 -0.51230 -0.88550 + H -0.42160 0.53860 -0.86860 + H -0.42150 -1.02160 0.02840 + Cl -0.58480 0.84960 1.47790 + &END COORD &PRINT &KINDS - SE_PARAMETERS BASIS_SET POTENTIAL + SE_PARAMETERS &END KINDS &END PRINT + &TOPOLOGY + CONNECTIVITY OFF + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/SE/regtest-2-2/ch2o.inp b/tests/SE/regtest-2-2/ch2o.inp index 5e2dbba88d..207388665e 100644 --- a/tests/SE/regtest-2-2/ch2o.inp +++ b/tests/SE/regtest-2-2/ch2o.inp @@ -1,34 +1,34 @@ +&GLOBAL + PROJECT ch2o + RUN_TYPE GEO_OPT +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PRINT - &GRID_INFORMATION - &END GRID_INFORMATION - &END PRINT &DFT &QS METHOD AM1 &SE - - &END + &END SE &END QS &SCF SCF_GUESS ATOMIC &END SCF &END DFT + &PRINT + &GRID_INFORMATION + &END GRID_INFORMATION + &END PRINT &SUBSYS &CELL ABC 20.0 20.0 20.0 PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ch2o - RUN_TYPE GEO_OPT -&END GLOBAL diff --git a/tests/SE/regtest-2-2/scan_zn_1w_cp2k.inp b/tests/SE/regtest-2-2/scan_zn_1w_cp2k.inp index 00c3bfc661..84c72f4d71 100644 --- a/tests/SE/regtest-2-2/scan_zn_1w_cp2k.inp +++ b/tests/SE/regtest-2-2/scan_zn_1w_cp2k.inp @@ -1,64 +1,88 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT scan_zn_1w_cp2k + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE REFTRAJ + STEPS 5 + TEMPERATURE 0.0 + TIMESTEP 0.5 + &REFTRAJ + EVAL ENERGY + TRAJ_FILE_NAME ../sample_xyz/ref_geos.xyz + &END REFTRAJ + &END MD + &PRINT + &FORCES OFF + &END FORCES + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY OFF + &END TRAJECTORY + &VELOCITIES OFF + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL METHOD QS &DFT CHARGE 2 MULTIPLICITY 1 &QS - &SE - &COULOMB - CUTOFF [bohr] 24.0 - RC_RANGE [bohr] 0.1 - &END - &EXCHANGE - CUTOFF [bohr] 24.0 - RC_RANGE [bohr] 0.1 - &END - &END - METHOD PM6 + EPS_DEFAULT 1.0E-12 EXTRAPOLATION ASPC EXTRAPOLATION_ORDER 3 - EPS_DEFAULT 1.0E-12 + METHOD PM6 + &SE + &COULOMB + CUTOFF [bohr] 24.0 + RC_RANGE [bohr] 0.1 + &END COULOMB + &EXCHANGE + CUTOFF [bohr] 24.0 + RC_RANGE [bohr] 0.1 + &END EXCHANGE + &END SE &END QS &SCF EPS_SCF 1.0E-6 MAX_SCF 50 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.2 - &END SCF_GUESS atomic - &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 4 - &END OUTER_SCF + &MIXING + ALPHA 0.2 + METHOD DIRECT_P_MIXING + &END MIXING &OT ON - MINIMIZER DIIS - N_DIIS 7 - PRECONDITIONER FULL_SINGLE_INVERSE + MINIMIZER DIIS + N_DIIS 7 + PRECONDITIONER FULL_SINGLE_INVERSE &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 4 + &END OUTER_SCF &PRINT - &RESTART OFF - &END - &RESTART_HISTORY OFF - &END - &END + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &END DFT - &SUBSYS - &TOPOLOGY - CONNECTIVITY OFF - COORDINATE XYZ - COORD_FILE_NAME ../sample_xyz/ref_geos.xyz - &END TOPOLOGY &CELL - ABC 15.0 15.0 15.0 + ABC 15.0 15.0 15.0 &END CELL - &KIND H BASIS_SET TZV2P-GTH-q1 POTENTIAL GTH-PBE-q1 @@ -71,35 +95,10 @@ BASIS_SET TZV-GTH-q12-confined POTENTIAL GTH-PBE-q12 &END KIND - + &TOPOLOGY + CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/ref_geos.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT scan_zn_1w_cp2k - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - STEPS 5 - TIMESTEP 0.5 - TEMPERATURE 0.0 - ENSEMBLE REFTRAJ - &REFTRAJ - TRAJ_FILE_NAME ../sample_xyz/ref_geos.xyz - EVAL ENERGY - &END - &END - &PRINT - &TRAJECTORY OFF - &END - &VELOCITIES OFF - &END - &FORCES OFF - &END - &RESTART_HISTORY OFF - &END - &RESTART OFF - &END - &END -&END MOTION diff --git a/tests/SE/regtest-2-2/sio2.inp b/tests/SE/regtest-2-2/sio2.inp index f480b22457..27d29ab0ff 100644 --- a/tests/SE/regtest-2-2/sio2.inp +++ b/tests/SE/regtest-2-2/sio2.inp @@ -1,50 +1,51 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT sio2 RUN_TYPE DEBUG - PRINT_LEVEL LOW &END GLOBAL + &DEBUG -&END +&END DEBUG + &FORCE_EVAL METHOD Quickstep &DFT CHARGE 0 - &QS METHOD PM6 &SE - &COULOMB - CUTOFF [angstrom] 50.0 - RC_RANGE [angstrom] 0.0 - &END - &EXCHANGE - CUTOFF [angstrom] 50.0 - RC_RANGE [angstrom] 0.0 - &END - &END + &COULOMB + CUTOFF [angstrom] 50.0 + RC_RANGE [angstrom] 0.0 + &END COULOMB + &EXCHANGE + CUTOFF [angstrom] 50.0 + RC_RANGE [angstrom] 0.0 + &END EXCHANGE + &END SE &END QS &SCF - MAX_SCF 100 EPS_SCF 1.0E-6 + MAX_SCF 100 SCF_GUESS ATOMIC &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.1 - &END + ALPHA 0.1 + METHOD DIRECT_P_MIXING + &END MIXING &OT MINIMIZER DIIS PRECONDITIONER NONE - &END + &END OT &OUTER_SCF EPS_SCF 1.0E-6 MAX_SCF 10 - &END + &END OUTER_SCF &PRINT &RESTART OFF - &END + &END RESTART &RESTART_HISTORY OFF - &END - &END + &END RESTART_HISTORY + &END PRINT &END SCF &END DFT &SUBSYS @@ -53,19 +54,19 @@ PERIODIC NONE &END CELL &COORD - Si 0.00000 0.00000 0.00000 - O 1.32660 0.02000 0.20000 - O -1.33660 0.00030 0.00000 - &END - &TOPOLOGY - CONNECTIVITY OFF - &END + Si 0.00000 0.00000 0.00000 + O 1.32660 0.02000 0.20000 + O -1.33660 0.00030 0.00000 + &END COORD &PRINT &KINDS - SE_PARAMETERS BASIS_SET POTENTIAL + SE_PARAMETERS &END KINDS &END PRINT + &TOPOLOGY + CONNECTIVITY OFF + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/SE/regtest-2-2/stp1.inp b/tests/SE/regtest-2-2/stp1.inp index a947310abf..b2a91179fd 100644 --- a/tests/SE/regtest-2-2/stp1.inp +++ b/tests/SE/regtest-2-2/stp1.inp @@ -1,22 +1,27 @@ +&GLOBAL + PROJECT stp1 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF IGNORE_CONVERGENCE_FAILURE MAX_SCF 2 SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER NONE + &END OT &OUTER_SCF MAX_SCF 2 - &END - &OT - MINIMIZER DIIS - PRECONDITIONER NONE - &END + &END OUTER_SCF &END SCF &END DFT &SUBSYS @@ -25,26 +30,22 @@ PERIODIC NONE &END CELL &COORD - C .00000000 .00000000 .00000000 - N 1.37642000 .00000000 .00000000 - N 1.98737272 1.13162901 .00000000 - C 1.23348027 2.28696635 .00006707 - N -.14276973 2.28704585 .00009163 - N -.75370186 1.15523527 .00004764 - O -.51471948 -1.25226324 -.00009551 - O 1.74818974 3.53921208 .00007025 - C -1.92304628 -1.38167327 -.00006141 - H -2.37921736 -.94831519 -.89666631 - H -2.37897217 -.94903653 .89700422 - H -2.04217722 -2.46893609 -.00049319 - C 3.15650139 3.66867773 .00019783 - H 3.61260692 3.23581116 -.89667781 - H 3.61245200 3.23561092 .89705557 - H 3.27563851 4.75595001 .00035950 + C .00000000 .00000000 .00000000 + N 1.37642000 .00000000 .00000000 + N 1.98737272 1.13162901 .00000000 + C 1.23348027 2.28696635 .00006707 + N -.14276973 2.28704585 .00009163 + N -.75370186 1.15523527 .00004764 + O -.51471948 -1.25226324 -.00009551 + O 1.74818974 3.53921208 .00007025 + C -1.92304628 -1.38167327 -.00006141 + H -2.37921736 -.94831519 -.89666631 + H -2.37897217 -.94903653 .89700422 + H -2.04217722 -2.46893609 -.00049319 + C 3.15650139 3.66867773 .00019783 + H 3.61260692 3.23581116 -.89667781 + H 3.61245200 3.23561092 .89705557 + H 3.27563851 4.75595001 .00035950 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT stp1 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/SE/regtest-2-2/stp2.inp b/tests/SE/regtest-2-2/stp2.inp index 76b0b3364f..de54b96593 100644 --- a/tests/SE/regtest-2-2/stp2.inp +++ b/tests/SE/regtest-2-2/stp2.inp @@ -1,22 +1,27 @@ +&GLOBAL + PROJECT stp2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF IGNORE_CONVERGENCE_FAILURE MAX_SCF 2 SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF MAX_SCF 2 - &END - &OT - MINIMIZER DIIS - PRECONDITIONER FULL_ALL - &END + &END OUTER_SCF &END SCF &END DFT &SUBSYS @@ -25,26 +30,22 @@ PERIODIC NONE &END CELL &COORD - C .00000000 .00000000 .00000000 - N 1.37642000 .00000000 .00000000 - N 1.98737272 1.13162901 .00000000 - C 1.23348027 2.28696635 .00006707 - N -.14276973 2.28704585 .00009163 - N -.75370186 1.15523527 .00004764 - O -.51471948 -1.25226324 -.00009551 - O 1.74818974 3.53921208 .00007025 - C -1.92304628 -1.38167327 -.00006141 - H -2.37921736 -.94831519 -.89666631 - H -2.37897217 -.94903653 .89700422 - H -2.04217722 -2.46893609 -.00049319 - C 3.15650139 3.66867773 .00019783 - H 3.61260692 3.23581116 -.89667781 - H 3.61245200 3.23561092 .89705557 - H 3.27563851 4.75595001 .00035950 + C .00000000 .00000000 .00000000 + N 1.37642000 .00000000 .00000000 + N 1.98737272 1.13162901 .00000000 + C 1.23348027 2.28696635 .00006707 + N -.14276973 2.28704585 .00009163 + N -.75370186 1.15523527 .00004764 + O -.51471948 -1.25226324 -.00009551 + O 1.74818974 3.53921208 .00007025 + C -1.92304628 -1.38167327 -.00006141 + H -2.37921736 -.94831519 -.89666631 + H -2.37897217 -.94903653 .89700422 + H -2.04217722 -2.46893609 -.00049319 + C 3.15650139 3.66867773 .00019783 + H 3.61260692 3.23581116 -.89667781 + H 3.61245200 3.23561092 .89705557 + H 3.27563851 4.75595001 .00035950 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT stp2 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/SE/regtest-2-2/stp3.inp b/tests/SE/regtest-2-2/stp3.inp index 08575c8690..2be69aefb4 100644 --- a/tests/SE/regtest-2-2/stp3.inp +++ b/tests/SE/regtest-2-2/stp3.inp @@ -1,22 +1,27 @@ +&GLOBAL + PROJECT stp3 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF IGNORE_CONVERGENCE_FAILURE MAX_SCF 2 SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF MAX_SCF 2 - &END - &OT - MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE_INVERSE - &END + &END OUTER_SCF &END SCF &END DFT &SUBSYS @@ -25,26 +30,22 @@ PERIODIC NONE &END CELL &COORD - C .00000000 .00000000 .00000000 - N 1.37642000 .00000000 .00000000 - N 1.98737272 1.13162901 .00000000 - C 1.23348027 2.28696635 .00006707 - N -.14276973 2.28704585 .00009163 - N -.75370186 1.15523527 .00004764 - O -.51471948 -1.25226324 -.00009551 - O 1.74818974 3.53921208 .00007025 - C -1.92304628 -1.38167327 -.00006141 - H -2.37921736 -.94831519 -.89666631 - H -2.37897217 -.94903653 .89700422 - H -2.04217722 -2.46893609 -.00049319 - C 3.15650139 3.66867773 .00019783 - H 3.61260692 3.23581116 -.89667781 - H 3.61245200 3.23561092 .89705557 - H 3.27563851 4.75595001 .00035950 + C .00000000 .00000000 .00000000 + N 1.37642000 .00000000 .00000000 + N 1.98737272 1.13162901 .00000000 + C 1.23348027 2.28696635 .00006707 + N -.14276973 2.28704585 .00009163 + N -.75370186 1.15523527 .00004764 + O -.51471948 -1.25226324 -.00009551 + O 1.74818974 3.53921208 .00007025 + C -1.92304628 -1.38167327 -.00006141 + H -2.37921736 -.94831519 -.89666631 + H -2.37897217 -.94903653 .89700422 + H -2.04217722 -2.46893609 -.00049319 + C 3.15650139 3.66867773 .00019783 + H 3.61260692 3.23581116 -.89667781 + H 3.61245200 3.23561092 .89705557 + H 3.27563851 4.75595001 .00035950 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT stp3 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/SE/regtest-2-2/stp4.inp b/tests/SE/regtest-2-2/stp4.inp index 1a305618b4..d921ed21f1 100644 --- a/tests/SE/regtest-2-2/stp4.inp +++ b/tests/SE/regtest-2-2/stp4.inp @@ -1,22 +1,27 @@ +&GLOBAL + PROJECT stp4 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF IGNORE_CONVERGENCE_FAILURE MAX_SCF 2 SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE + &END OT &OUTER_SCF MAX_SCF 2 - &END - &OT - MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE - &END + &END OUTER_SCF &END SCF &END DFT &SUBSYS @@ -25,26 +30,22 @@ PERIODIC NONE &END CELL &COORD - C .00000000 .00000000 .00000000 - N 1.37642000 .00000000 .00000000 - N 1.98737272 1.13162901 .00000000 - C 1.23348027 2.28696635 .00006707 - N -.14276973 2.28704585 .00009163 - N -.75370186 1.15523527 .00004764 - O -.51471948 -1.25226324 -.00009551 - O 1.74818974 3.53921208 .00007025 - C -1.92304628 -1.38167327 -.00006141 - H -2.37921736 -.94831519 -.89666631 - H -2.37897217 -.94903653 .89700422 - H -2.04217722 -2.46893609 -.00049319 - C 3.15650139 3.66867773 .00019783 - H 3.61260692 3.23581116 -.89667781 - H 3.61245200 3.23561092 .89705557 - H 3.27563851 4.75595001 .00035950 + C .00000000 .00000000 .00000000 + N 1.37642000 .00000000 .00000000 + N 1.98737272 1.13162901 .00000000 + C 1.23348027 2.28696635 .00006707 + N -.14276973 2.28704585 .00009163 + N -.75370186 1.15523527 .00004764 + O -.51471948 -1.25226324 -.00009551 + O 1.74818974 3.53921208 .00007025 + C -1.92304628 -1.38167327 -.00006141 + H -2.37921736 -.94831519 -.89666631 + H -2.37897217 -.94903653 .89700422 + H -2.04217722 -2.46893609 -.00049319 + C 3.15650139 3.66867773 .00019783 + H 3.61260692 3.23581116 -.89667781 + H 3.61245200 3.23561092 .89705557 + H 3.27563851 4.75595001 .00035950 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT stp4 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/SE/regtest-2-2/stp6.inp b/tests/SE/regtest-2-2/stp6.inp index 308dd86631..e3bf6665e6 100644 --- a/tests/SE/regtest-2-2/stp6.inp +++ b/tests/SE/regtest-2-2/stp6.inp @@ -1,22 +1,27 @@ +&GLOBAL + PROJECT stp6 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF IGNORE_CONVERGENCE_FAILURE MAX_SCF 2 SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER NONE + &END OT &OUTER_SCF MAX_SCF 2 - &END - &OT - MINIMIZER DIIS - PRECONDITIONER NONE - &END + &END OUTER_SCF &END SCF &END DFT &SUBSYS @@ -25,26 +30,22 @@ PERIODIC NONE &END CELL &COORD - C .00000000 .00000000 .00000000 - N 1.37642000 .00000000 .00000000 - N 1.98737272 1.13162901 .00000000 - C 1.23348027 2.28696635 .00006707 - N -.14276973 2.28704585 .00009163 - N -.75370186 1.15523527 .00004764 - O -.51471948 -1.25226324 -.00009551 - O 1.74818974 3.53921208 .00007025 - C -1.92304628 -1.38167327 -.00006141 - H -2.37921736 -.94831519 -.89666631 - H -2.37897217 -.94903653 .89700422 - H -2.04217722 -2.46893609 -.00049319 - C 3.15650139 3.66867773 .00019783 - H 3.61260692 3.23581116 -.89667781 - H 3.61245200 3.23561092 .89705557 - H 3.27563851 4.75595001 .00035950 + C .00000000 .00000000 .00000000 + N 1.37642000 .00000000 .00000000 + N 1.98737272 1.13162901 .00000000 + C 1.23348027 2.28696635 .00006707 + N -.14276973 2.28704585 .00009163 + N -.75370186 1.15523527 .00004764 + O -.51471948 -1.25226324 -.00009551 + O 1.74818974 3.53921208 .00007025 + C -1.92304628 -1.38167327 -.00006141 + H -2.37921736 -.94831519 -.89666631 + H -2.37897217 -.94903653 .89700422 + H -2.04217722 -2.46893609 -.00049319 + C 3.15650139 3.66867773 .00019783 + H 3.61260692 3.23581116 -.89667781 + H 3.61245200 3.23561092 .89705557 + H 3.27563851 4.75595001 .00035950 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT stp6 - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/SE/regtest-2-2/zn_1w_debug.inp b/tests/SE/regtest-2-2/zn_1w_debug.inp index 9d6e9ea6e9..954531b81a 100644 --- a/tests/SE/regtest-2-2/zn_1w_debug.inp +++ b/tests/SE/regtest-2-2/zn_1w_debug.inp @@ -1,58 +1,61 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT zn_1w_debug + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DX 0.001 +&END DEBUG + &FORCE_EVAL METHOD QS &DFT CHARGE 2 MULTIPLICITY 1 &QS + EPS_DEFAULT 1.0E-12 + EXTRAPOLATION ASPC + EXTRAPOLATION_ORDER 3 + METHOD PM6 &SE &COULOMB RC_RANGE [bohr] 10.0 - &END + &END COULOMB &EXCHANGE + RC_RANGE 10.0 RC_TAPER [bohr] 24.0 - RC_RANGE 10.0 - &END - &END - METHOD PM6 - EXTRAPOLATION ASPC - EXTRAPOLATION_ORDER 3 - EPS_DEFAULT 1.0E-12 + &END EXCHANGE + &END SE &END QS &SCF EPS_SCF 1.0E-6 MAX_SCF 50 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.1 - &END SCF_GUESS mopac - &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 10 - &END OUTER_SCF + &MIXING + ALPHA 0.1 + METHOD DIRECT_P_MIXING + &END MIXING &OT ON - MINIMIZER CG - PRECONDITIONER FULL_ALL + MINIMIZER CG + PRECONDITIONER FULL_ALL &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + &END OUTER_SCF &PRINT - &RESTART OFF - &END - &RESTART_HISTORY OFF - &END - &END + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &END PRINT &END SCF &END DFT - &SUBSYS - &TOPOLOGY - CONNECTIVITY OFF - COORDINATE XYZ - COORD_FILE_NAME ../sample_xyz/ref_geos.xyz - &END TOPOLOGY &CELL - ABC 15.0 15.0 15.0 + ABC 15.0 15.0 15.0 &END CELL - &KIND H BASIS_SET TZV2P-GTH-q1 POTENTIAL GTH-PBE-q1 @@ -65,14 +68,10 @@ BASIS_SET TZV-GTH-q12-confined POTENTIAL GTH-PBE-q12 &END KIND - + &TOPOLOGY + CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/ref_geos.xyz + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT zn_1w_debug - RUN_TYPE DEBUG - PRINT_LEVEL LOW -&END GLOBAL -&DEBUG - DX 0.001 -&END diff --git a/tests/SE/regtest-3-1/H-0.inp b/tests/SE/regtest-3-1/H-0.inp index c8abe459c1..d8e903316d 100644 --- a/tests/SE/regtest-3-1/H-0.inp +++ b/tests/SE/regtest-3-1/H-0.inp @@ -1,57 +1,59 @@ +&GLOBAL + PROJECT H-0 + RUN_TYPE DEBUG + # RUN_TYPE ENERGY +&END GLOBAL + +&DEBUG +&END DEBUG + &FORCE_EVAL METHOD Quickstep &DFT CHARGE -1 + &POISSON + &EWALD + ALPHA .5 + EWALD_TYPE ewald + GMAX 21 + &MULTIPOLES + MAX_MULTIPOLE_EXPANSION QUADRUPOLE + &END MULTIPOLES + &END EWALD + &END POISSON &QS METHOD MNDO &SE PERIODIC EWALD &COULOMB - CUTOFF [angstrom] 5.0 - RC_RANGE 0.01 - &END + CUTOFF [angstrom] 5.0 + RC_RANGE 0.01 + &END COULOMB &EXCHANGE - RC_TAPER [angstrom] 5.0 - RC_RANGE 0.01 - &END + RC_RANGE 0.01 + RC_TAPER [angstrom] 5.0 + &END EXCHANGE &PRINT &EWALD_INFO - &END - &END - &END + &END EWALD_INFO + &END PRINT + &END SE &END QS &SCF EPS_SCF 1.0E-5 SCF_GUESS ATOMIC &PRINT - &RESTART OFF - &END - &END + &RESTART OFF + &END RESTART + &END PRINT &END SCF - &POISSON - &EWALD - &MULTIPOLES - MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - EWALD_TYPE ewald - ALPHA .5 - GMAX 21 - &END EWALD - &END &END DFT &SUBSYS &CELL ABC 10.0 10.0 10.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H-0 - RUN_TYPE DEBUG -# RUN_TYPE ENERGY -&END GLOBAL -&DEBUG -&END diff --git a/tests/SE/regtest-3-1/H2-0.inp b/tests/SE/regtest-3-1/H2-0.inp index c08e179efb..44baa372f7 100644 --- a/tests/SE/regtest-3-1/H2-0.inp +++ b/tests/SE/regtest-3-1/H2-0.inp @@ -1,58 +1,60 @@ +&GLOBAL + PROJECT H2-0 + RUN_TYPE DEBUG + # RUN_TYPE ENERGY +&END GLOBAL + +&DEBUG +&END DEBUG + &FORCE_EVAL METHOD Quickstep &DFT CHARGE 0 + &POISSON + &EWALD + ALPHA .5 + EWALD_TYPE ewald + GMAX 21 + &MULTIPOLES + MAX_MULTIPOLE_EXPANSION QUADRUPOLE + &END MULTIPOLES + &END EWALD + &END POISSON &QS METHOD MNDO &SE PERIODIC EWALD &COULOMB - CUTOFF [angstrom] 15.0 - RC_RANGE 0.001 - &END + CUTOFF [angstrom] 15.0 + RC_RANGE 0.001 + &END COULOMB &EXCHANGE + RC_RANGE 0.001 RC_TAPER [angstrom] 15.0 - RC_RANGE 0.001 - &END + &END EXCHANGE &PRINT &EWALD_INFO - &END - &END - &END + &END EWALD_INFO + &END PRINT + &END SE &END QS &SCF EPS_SCF 1.0E-5 SCF_GUESS ATOMIC &PRINT - &RESTART OFF - &END - &END + &RESTART OFF + &END RESTART + &END PRINT &END SCF - &POISSON - &EWALD - &MULTIPOLES - MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - EWALD_TYPE ewald - ALPHA .5 - GMAX 21 - &END EWALD - &END &END DFT &SUBSYS &CELL ABC 15.0 15.0 15.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 - H 0.000000 0.000000 1.000000 + H 0.000000 0.000000 0.000000 + H 0.000000 0.000000 1.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2-0 - RUN_TYPE DEBUG -# RUN_TYPE ENERGY -&END GLOBAL -&DEBUG -&END diff --git a/tests/SE/regtest-3-1/H2.inp b/tests/SE/regtest-3-1/H2.inp index 9ed2a715e0..4e83da7bf4 100644 --- a/tests/SE/regtest-3-1/H2.inp +++ b/tests/SE/regtest-3-1/H2.inp @@ -1,43 +1,52 @@ +&GLOBAL + PROJECT H2 + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_STRESS_TENSOR F +&END DEBUG + &FORCE_EVAL METHOD Quickstep &DFT CHARGE 2 + &POISSON + &EWALD + ALPHA .5 + EWALD_TYPE ewald + GMAX 21 + &MULTIPOLES + MAX_MULTIPOLE_EXPANSION QUADRUPOLE + &END MULTIPOLES + &END EWALD + &END POISSON &QS METHOD MNDO &SE PERIODIC EWALD &COULOMB - CUTOFF [angstrom] 11.1 - RC_RANGE 0.01 - &END + CUTOFF [angstrom] 11.1 + RC_RANGE 0.01 + &END COULOMB &EXCHANGE + RC_RANGE 0.01 RC_TAPER [angstrom] 11.1 - RC_RANGE 0.01 - &END + &END EXCHANGE &PRINT &EWALD_INFO - &END - &END - &END + &END EWALD_INFO + &END PRINT + &END SE &END QS &SCF EPS_SCF 1.0E-5 SCF_GUESS ATOMIC &PRINT - &RESTART OFF - &END - &END + &RESTART OFF + &END RESTART + &END PRINT &END SCF - &POISSON - &EWALD - &MULTIPOLES - MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - EWALD_TYPE ewald - ALPHA .5 - GMAX 21 - &END EWALD - &END &END DFT &SUBSYS &CELL @@ -45,15 +54,8 @@ PERIODIC NONE &END CELL &COORD - H 0.000000 0.000000 0.000000 - H 0.000000 0.000000 12.000000 + H 0.000000 0.000000 0.000000 + H 0.000000 0.000000 12.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2 - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG - DEBUG_STRESS_TENSOR F -&END diff --git a/tests/SE/regtest-3-1/H2O-MNDO-2.inp b/tests/SE/regtest-3-1/H2O-MNDO-2.inp index 3d78e12972..b3b6295427 100644 --- a/tests/SE/regtest-3-1/H2O-MNDO-2.inp +++ b/tests/SE/regtest-3-1/H2O-MNDO-2.inp @@ -1,28 +1,34 @@ +&GLOBAL + PRINT_LEVEL DEBUG + PROJECT H2O-MNDO-2 + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &MGRID CUTOFF 200 - &END + &END MGRID + &PRINT + &MO_CUBES + NHOMO 2 + NLUMO 2 + STRIDE 1 1 1 + WRITE_CUBE + &END MO_CUBES + &END PRINT &QS METHOD MNDO &SE - ANALYTICAL_GRADIENTS T - STO_NG 6 - &END + ANALYTICAL_GRADIENTS T + STO_NG 6 + &END SE &END QS &SCF EPS_SCF 1.0E-5 SCF_GUESS ATOMIC &END SCF - &PRINT - &MO_CUBES - WRITE_CUBE - NLUMO 2 - NHOMO 2 - STRIDE 1 1 1 - &END - &END &END DFT &SUBSYS &CELL @@ -30,14 +36,9 @@ PERIODIC NONE &END CELL &COORD - O 5.000000 5.000000 4.945587 - H 5.000000 4.253136 5.520545 - H 5.000000 5.757136 5.520545 + O 5.000000 5.000000 4.945587 + H 5.000000 4.253136 5.520545 + H 5.000000 5.757136 5.520545 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-MNDO-2 - PRINT_LEVEL DEBUG - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/SE/regtest-3-1/H2O-MNDO.inp b/tests/SE/regtest-3-1/H2O-MNDO.inp index 1ada37f10c..53db553f39 100644 --- a/tests/SE/regtest-3-1/H2O-MNDO.inp +++ b/tests/SE/regtest-3-1/H2O-MNDO.inp @@ -1,42 +1,52 @@ +&GLOBAL + PROJECT H2O-MNDO + # RUN_TYPE ENERGY_FORCE + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_STRESS_TENSOR F +&END DEBUG + &FORCE_EVAL METHOD Quickstep &DFT + &POISSON + &EWALD + ALPHA .5 + EWALD_TYPE ewald + GMAX 21 + &MULTIPOLES + MAX_MULTIPOLE_EXPANSION QUADRUPOLE + &END MULTIPOLES + &END EWALD + &END POISSON &QS METHOD MNDO &SE PERIODIC EWALD &COULOMB - CUTOFF [angstrom] 15.0 - RC_RANGE 0.001 - &END + CUTOFF [angstrom] 15.0 + RC_RANGE 0.001 + &END COULOMB &EXCHANGE + RC_RANGE 0.001 RC_TAPER [angstrom] 15.0 - RC_RANGE 0.001 - &END + &END EXCHANGE &PRINT &EWALD_INFO - &END - &END - &END + &END EWALD_INFO + &END PRINT + &END SE &END QS &SCF EPS_SCF 1.0E-5 SCF_GUESS CORE &PRINT - &RESTART OFF - &END - &END + &RESTART OFF + &END RESTART + &END PRINT &END SCF - &POISSON - &EWALD - &MULTIPOLES - MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - EWALD_TYPE ewald - ALPHA .5 - GMAX 21 - &END EWALD - &END &END DFT &SUBSYS &CELL @@ -44,18 +54,10 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 0.0 -# O 0.000000 0.000000 1.4 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 0.0 + # O 0.000000 0.000000 1.4 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-MNDO -# RUN_TYPE ENERGY_FORCE - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG -DEBUG_STRESS_TENSOR F -&END diff --git a/tests/SE/regtest-3-2/H2O-3.inp b/tests/SE/regtest-3-2/H2O-3.inp index ff8088e2d5..5bcf99ca8a 100644 --- a/tests/SE/regtest-3-2/H2O-3.inp +++ b/tests/SE/regtest-3-2/H2O-3.inp @@ -1,3 +1,13 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-3 + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DX 0.001 +&END DEBUG + &FORCE_EVAL METHOD Quickstep &DFT @@ -7,33 +17,33 @@ &SE ANALYTICAL_GRADIENTS T &COULOMB - CUTOFF [angstrom] 12.0 - RC_RANGE [bohr] 1.0 - &END + CUTOFF [angstrom] 12.0 + RC_RANGE [bohr] 1.0 + &END COULOMB &EXCHANGE - CUTOFF [angstrom] 4.9325 + CUTOFF [angstrom] 4.9325 + RC_RANGE [bohr] 1.0 RC_TAPER [angstrom] 12.0 - RC_RANGE [bohr] 1.0 - &END - &END + &END EXCHANGE + &END SE &END QS &SCF - MAX_SCF 40 EPS_SCF 1.0E-6 + MAX_SCF 40 SCF_GUESS ATOMIC - &PRINT - &RESTART OFF - &END - &END &OT - PRECONDITIONER FULL_SINGLE_INVERSE MINIMIZER DIIS N_DIIS 9 - &END + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - MAX_SCF 5 EPS_SCF 1.0E-6 - &END + MAX_SCF 5 + &END OUTER_SCF + &PRINT + &RESTART OFF + &END RESTART + &END PRINT &END SCF &END DFT &SUBSYS @@ -41,12 +51,12 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O &END COORD &KIND H &END KIND @@ -54,14 +64,6 @@ &END KIND &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-3 - RUN_TYPE DEBUG - PRINT_LEVEL MEDIUM -&END GLOBAL -&DEBUG - DX 0.001 -&END diff --git a/tests/SE/regtest-3-2/H2O-MNDO-KDSOd.inp b/tests/SE/regtest-3-2/H2O-MNDO-KDSOd.inp index f742c39111..036a5228c7 100644 --- a/tests/SE/regtest-3-2/H2O-MNDO-KDSOd.inp +++ b/tests/SE/regtest-3-2/H2O-MNDO-KDSOd.inp @@ -1,3 +1,11 @@ +&GLOBAL + PROJECT H2O-MNDO-KDSOd + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG +&END DEBUG + &FORCE_EVAL METHOD Quickstep &DFT @@ -6,40 +14,40 @@ &SE INTEGRAL_SCREENING KDSO-D &COULOMB - CUTOFF [angstrom] 6.0 - RC_RANGE [angstrom] 0.1 - &END + CUTOFF [angstrom] 6.0 + RC_RANGE [angstrom] 0.1 + &END COULOMB &EXCHANGE - CUTOFF [angstrom] 6.0 - RC_TAPER [angstrom] 6.0 - RC_RANGE [angstrom] 0.1 - &END - &SCREENING - RC_TAPER [angstrom] 6.0 - RC_RANGE [angstrom] 0.1 - &END + CUTOFF [angstrom] 6.0 + RC_RANGE [angstrom] 0.1 + RC_TAPER [angstrom] 6.0 + &END EXCHANGE &PRINT &EWALD_INFO - &END - &END - &END + &END EWALD_INFO + &END PRINT + &SCREENING + RC_RANGE [angstrom] 0.1 + RC_TAPER [angstrom] 6.0 + &END SCREENING + &END SE &END QS &SCF - MAX_SCF 40 EPS_SCF 1.0E-6 + MAX_SCF 40 SCF_GUESS MOPAC &OT MINIMIZER DIIS PRECONDITIONER FULL_SINGLE_INVERSE - &END + &END OT &OUTER_SCF - MAX_SCF 5 EPS_SCF 1.0E-6 - &END + MAX_SCF 5 + &END OUTER_SCF &PRINT - &RESTART OFF - &END - &END + &RESTART OFF + &END RESTART + &END PRINT &END SCF &END DFT &SUBSYS @@ -48,15 +56,9 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 0.0 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 0.0 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-MNDO-KDSOd - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG -&END diff --git a/tests/SE/regtest-3-2/H2_check.inp b/tests/SE/regtest-3-2/H2_check.inp index 5f4f5d2419..084e658d9e 100644 --- a/tests/SE/regtest-3-2/H2_check.inp +++ b/tests/SE/regtest-3-2/H2_check.inp @@ -1,3 +1,7 @@ +&GLOBAL + PROJECT H2_check +&END GLOBAL + &FORCE_EVAL METHOD Fist &MM @@ -13,21 +17,21 @@ &END CHARGE &NONBONDED &LENNARD-JONES - atoms H H + ATOMS H H EPSILON 0.0 - SIGMA 1.0 RCUT 10.0 + SIGMA 1.0 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON &EWALD + ALPHA .5 + EWALD_TYPE ewald + GMAX 21 &MULTIPOLES MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - EWALD_TYPE ewald - ALPHA .5 - GMAX 21 + &END MULTIPOLES &END EWALD &END POISSON &END MM @@ -37,11 +41,8 @@ PERIODIC NONE &END CELL &COORD - H 0.000000 0.000000 0.000000 - H 0.000000 0.000000 12.000000 + H 0.000000 0.000000 0.000000 + H 0.000000 0.000000 12.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2_check -&END GLOBAL diff --git a/tests/SE/regtest-3-2/LM-KSDO-D.inp b/tests/SE/regtest-3-2/LM-KSDO-D.inp index d181395037..c6c7e99656 100644 --- a/tests/SE/regtest-3-2/LM-KSDO-D.inp +++ b/tests/SE/regtest-3-2/LM-KSDO-D.inp @@ -1,3 +1,17 @@ +&GLOBAL + PROJECT LM-KSDO-D + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 3 + MINIMIZER BFGS + &BFGS + &END BFGS + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -6,40 +20,40 @@ &SE INTEGRAL_SCREENING KDSO-D &COULOMB - CUTOFF [angstrom] 6.0 - RC_RANGE [angstrom] 0.1 - &END + CUTOFF [angstrom] 6.0 + RC_RANGE [angstrom] 0.1 + &END COULOMB &EXCHANGE - CUTOFF [angstrom] 50.0 - RC_TAPER [angstrom] 6.0 - RC_RANGE [angstrom] 0.1 - &END - &SCREENING - RC_TAPER [angstrom] 6.0 - RC_RANGE [angstrom] 0.1 - &END + CUTOFF [angstrom] 50.0 + RC_RANGE [angstrom] 0.1 + RC_TAPER [angstrom] 6.0 + &END EXCHANGE &PRINT &EWALD_INFO - &END - &END - &END + &END EWALD_INFO + &END PRINT + &SCREENING + RC_RANGE [angstrom] 0.1 + RC_TAPER [angstrom] 6.0 + &END SCREENING + &END SE &END QS &SCF - MAX_SCF 40 EPS_SCF 1.0E-6 + MAX_SCF 40 SCF_GUESS MOPAC &OT MINIMIZER DIIS PRECONDITIONER FULL_SINGLE_INVERSE - &END + &END OT &OUTER_SCF - MAX_SCF 5 EPS_SCF 1.0E-6 - &END + MAX_SCF 5 + &END OUTER_SCF &PRINT - &RESTART OFF - &END - &END + &RESTART OFF + &END RESTART + &END PRINT &END SCF &END DFT &SUBSYS @@ -48,21 +62,9 @@ PERIODIC NONE &END CELL &TOPOLOGY + CONNECTIVITY OFF COORDINATE XYZ COORD_FILE_NAME ../sample_xyz/long_mol.xyz - CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT LM-KSDO-D - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MINIMIZER BFGS - MAX_ITER 3 - &BFGS - &END - &END -&END diff --git a/tests/SE/regtest-3-2/LM-KSDO.inp b/tests/SE/regtest-3-2/LM-KSDO.inp index dcb953a41e..1c24b01cc7 100644 --- a/tests/SE/regtest-3-2/LM-KSDO.inp +++ b/tests/SE/regtest-3-2/LM-KSDO.inp @@ -1,3 +1,16 @@ +&GLOBAL + PROJECT LM-KSDO + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MINIMIZER BFGS + &BFGS + &END BFGS + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -6,35 +19,35 @@ &SE INTEGRAL_SCREENING KDSO &COULOMB - CUTOFF [angstrom] 50.0 - RC_RANGE [angstrom] 0.1 - &END + CUTOFF [angstrom] 50.0 + RC_RANGE [angstrom] 0.1 + &END COULOMB &EXCHANGE - CUTOFF [angstrom] 50.0 - RC_RANGE [angstrom] 0.1 - &END + CUTOFF [angstrom] 50.0 + RC_RANGE [angstrom] 0.1 + &END EXCHANGE &PRINT &EWALD_INFO - &END - &END - &END + &END EWALD_INFO + &END PRINT + &END SE &END QS &SCF - MAX_SCF 40 EPS_SCF 1.0E-6 + MAX_SCF 40 SCF_GUESS MOPAC &OT MINIMIZER DIIS PRECONDITIONER FULL_SINGLE_INVERSE - &END + &END OT &OUTER_SCF - MAX_SCF 5 EPS_SCF 1.0E-6 - &END + MAX_SCF 5 + &END OUTER_SCF &PRINT - &RESTART OFF - &END - &END + &RESTART OFF + &END RESTART + &END PRINT &END SCF &END DFT &SUBSYS @@ -43,20 +56,9 @@ PERIODIC NONE &END CELL &TOPOLOGY + CONNECTIVITY OFF COORDINATE XYZ COORD_FILE_NAME ../sample_xyz/long_mol.xyz - CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT LM-KSDO - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MINIMIZER BFGS - &BFGS - &END - &END -&END diff --git a/tests/SE/regtest-3-2/N3-rp_colvar.inp b/tests/SE/regtest-3-2/N3-rp_colvar.inp index f67473975d..1a652843e8 100644 --- a/tests/SE/regtest-3-2/N3-rp_colvar.inp +++ b/tests/SE/regtest-3-2/N3-rp_colvar.inp @@ -1,41 +1,64 @@ +&GLOBAL + PREFERRED_DIAG_LIBRARY ScaLAPACK + PRINT_LEVEL LOW + PROJECT N3-rp_colvar + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &CONSTRAINT + &COLLECTIVE + COLVAR 1 + INTERMOLECULAR + TARGET 5 + &RESTRAINT + K 0.1 + &END RESTRAINT + &END COLLECTIVE + &END CONSTRAINT + &GEO_OPT + MAX_ITER 3 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT &QS - METHOD PM6 EPS_DEFAULT 1.0E-10 + METHOD PM6 &SE ANALYTICAL_GRADIENTS T &COULOMB - CUTOFF [angstrom] 12.0 - RC_RANGE [bohr] 1.0 - &END + CUTOFF [angstrom] 12.0 + RC_RANGE [bohr] 1.0 + &END COULOMB &EXCHANGE - CUTOFF [angstrom] 4.9325 - RC_TAPER [angstrom] 12.0 - RC_RANGE [bohr] 1.0 - &END - &END + CUTOFF [angstrom] 4.9325 + RC_RANGE [bohr] 1.0 + RC_TAPER [angstrom] 12.0 + &END EXCHANGE + &END SE &END QS &SCF - &PRINT - &RESTART OFF - &END - &RESTART_HISTORY OFF - &END - &END - SCF_GUESS MOPAC EPS_SCF 1.0E-5 MAX_SCF 45 + SCF_GUESS MOPAC &OT - PRECONDITIONER FULL_SINGLE_INVERSE MINIMIZER DIIS N_DIIS 9 - &END + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - MAX_SCF 8 - EPS_SCF 1.0E-5 - &END + EPS_SCF 1.0E-5 + MAX_SCF 8 + &END OUTER_SCF + &PRINT + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE @@ -44,116 +67,95 @@ &END DFT &SUBSYS &CELL + ABC 16.0000 16.0000000 16.0000 PERIODIC NONE - ABC 16.0000 16.0000000 16.0000 &END CELL &COLVAR - &REACTION_PATH - LAMBDA 5.0 - STEP_SIZE 0.01 - RANGE -2.0 37.0 - VARIABLE T - FUNCTION 6.70208+3.8*sin(-0.131993*T+7.1788)+0.0678055*T - &MAP - RANGE 2 12 - RANGE 2 12 - GRID_SPACING 0.5 - GRID_SPACING 0.5 - &END - &COLVAR - &DISTANCE - ATOMS 26 32 - &END - &END - FUNCTION 7.34534+3.8*sin(-0.100683*T+5.23466)+0.0728908*T - &COLVAR - &DISTANCE - ATOMS 26 30 - &END - &END - &END - &END + &REACTION_PATH + FUNCTION 6.70208+3.8*sin(-0.131993*T+7.1788)+0.0678055*T + FUNCTION 7.34534+3.8*sin(-0.100683*T+5.23466)+0.0728908*T + LAMBDA 5.0 + RANGE -2.0 37.0 + STEP_SIZE 0.01 + VARIABLE T + &COLVAR + &DISTANCE + ATOMS 26 32 + &END DISTANCE + &END COLVAR + &COLVAR + &DISTANCE + ATOMS 26 30 + &END DISTANCE + &END COLVAR + &MAP + GRID_SPACING 0.5 + GRID_SPACING 0.5 + RANGE 2 12 + RANGE 2 12 + &END MAP + &END REACTION_PATH + &END COLVAR &COORD - O -4.4247387624 -0.5309572750 0.5697230862 - H -5.0183448733 -2.6944585590 1.3203736786 - C -3.6109170457 -1.3741775205 0.8680427212 - O -4.0237717839 -2.6214903530 1.2703514467 - C -2.1306370189 -1.2791406640 0.8535019283 - C -1.3120456446 -2.3978600881 1.1275197410 - H -1.7701653707 -3.3666124305 1.3548030036 - C 0.0688545253 -2.2437189267 1.1156801180 - H 0.7574075334 -3.0761272058 1.3486991675 - N 0.6738559410 -1.0371313768 0.8361136511 - C -0.1389885304 0.0574156107 0.5692682480 - C -1.5454296273 -0.0457404425 0.5761779393 - H -2.1704627231 0.8321461706 0.3801763635 - C 0.5913111673 1.2918018616 0.2805097546 - C -0.0299604321 2.4779270180 -0.1639273497 - H -1.1228367654 2.5372055901 -0.2444243606 - C 0.7663086277 3.5666879578 -0.5045075502 - C 0.1920272309 4.8496216484 -0.9668879613 - O -1.1836917368 4.8023669936 -0.9803620784 - O 0.7656701641 5.8524002130 -1.3220490954 - C 2.1762122923 3.4640311228 -0.4070263504 - H 2.8012745440 4.3073721391 -0.7188446821 - C 2.7340753851 2.2923512744 0.0769505212 - H 3.8188537022 2.1726101379 0.1961014861 - N 1.9703552650 1.1968447154 0.4447247525 - Ru 2.6808139034 -0.6268135255 1.0491515077 - N 3.2563830464 -2.5532275954 1.5027135434 - C 3.4490476757 -3.6669628938 1.8370067213 - S 3.7025486662 -5.2038677765 2.2394078258 - N 2.1955375549 -0.3650270770 3.0173819208 - C 1.6049936707 0.3098036981 3.7855301635 - S 0.8289774632 1.2452756100 4.8086474146 - N 3.3853640961 -0.9960228944 -0.8720138955 - C 2.6610011074 -1.5613188486 -1.8986641089 - H 1.5915143243 -1.7170221188 -1.6810559568 - C 3.2453301524 -1.9340252113 -3.1029040105 - H 2.6589980673 -2.4156892719 -3.8913029786 - C 4.6278759505 -1.7104040677 -3.2859858733 - C 5.3108087788 -2.0657932775 -4.5535542391 - O 6.4687902929 -1.8960108056 -4.8530811803 - H 10.0999394091 1.8836409660 2.4997876783 - O 4.4387949377 -2.6355643612 -5.4502144227 - C 5.3859781105 -1.1418894308 -2.2656271240 - H 6.4625500813 -0.9854422725 -2.3976463282 - C 4.7478203106 -0.7953695233 -1.0558453820 - C 5.4376024832 -0.2248315007 0.1002998824 - C 6.7974932647 0.1530791814 0.1052796969 - H 7.4226310419 0.0133029862 -0.7846209826 - C 7.3399526057 0.7040767770 1.2625106413 - C 8.7635758427 1.1048269295 1.2588255996 - O 9.5655997786 1.0448892034 0.3558301760 - O 9.1376353505 1.6165130959 2.4790228433 - C 6.5282331717 0.8715673047 2.4115537092 - H 6.9561129325 1.2952014265 3.3275244791 - C 5.2007233179 0.4774776840 2.3595740688 - H 4.5207036878 0.5633558687 3.2285882081 - N 4.6296913260 -0.0725021202 1.2253520131 - H 4.8874702054 -2.8845712381 -6.3088218514 - H -1.5910323092 5.6705894857 -1.2601791678 + O -4.4247387624 -0.5309572750 0.5697230862 + H -5.0183448733 -2.6944585590 1.3203736786 + C -3.6109170457 -1.3741775205 0.8680427212 + O -4.0237717839 -2.6214903530 1.2703514467 + C -2.1306370189 -1.2791406640 0.8535019283 + C -1.3120456446 -2.3978600881 1.1275197410 + H -1.7701653707 -3.3666124305 1.3548030036 + C 0.0688545253 -2.2437189267 1.1156801180 + H 0.7574075334 -3.0761272058 1.3486991675 + N 0.6738559410 -1.0371313768 0.8361136511 + C -0.1389885304 0.0574156107 0.5692682480 + C -1.5454296273 -0.0457404425 0.5761779393 + H -2.1704627231 0.8321461706 0.3801763635 + C 0.5913111673 1.2918018616 0.2805097546 + C -0.0299604321 2.4779270180 -0.1639273497 + H -1.1228367654 2.5372055901 -0.2444243606 + C 0.7663086277 3.5666879578 -0.5045075502 + C 0.1920272309 4.8496216484 -0.9668879613 + O -1.1836917368 4.8023669936 -0.9803620784 + O 0.7656701641 5.8524002130 -1.3220490954 + C 2.1762122923 3.4640311228 -0.4070263504 + H 2.8012745440 4.3073721391 -0.7188446821 + C 2.7340753851 2.2923512744 0.0769505212 + H 3.8188537022 2.1726101379 0.1961014861 + N 1.9703552650 1.1968447154 0.4447247525 + Ru 2.6808139034 -0.6268135255 1.0491515077 + N 3.2563830464 -2.5532275954 1.5027135434 + C 3.4490476757 -3.6669628938 1.8370067213 + S 3.7025486662 -5.2038677765 2.2394078258 + N 2.1955375549 -0.3650270770 3.0173819208 + C 1.6049936707 0.3098036981 3.7855301635 + S 0.8289774632 1.2452756100 4.8086474146 + N 3.3853640961 -0.9960228944 -0.8720138955 + C 2.6610011074 -1.5613188486 -1.8986641089 + H 1.5915143243 -1.7170221188 -1.6810559568 + C 3.2453301524 -1.9340252113 -3.1029040105 + H 2.6589980673 -2.4156892719 -3.8913029786 + C 4.6278759505 -1.7104040677 -3.2859858733 + C 5.3108087788 -2.0657932775 -4.5535542391 + O 6.4687902929 -1.8960108056 -4.8530811803 + H 10.0999394091 1.8836409660 2.4997876783 + O 4.4387949377 -2.6355643612 -5.4502144227 + C 5.3859781105 -1.1418894308 -2.2656271240 + H 6.4625500813 -0.9854422725 -2.3976463282 + C 4.7478203106 -0.7953695233 -1.0558453820 + C 5.4376024832 -0.2248315007 0.1002998824 + C 6.7974932647 0.1530791814 0.1052796969 + H 7.4226310419 0.0133029862 -0.7846209826 + C 7.3399526057 0.7040767770 1.2625106413 + C 8.7635758427 1.1048269295 1.2588255996 + O 9.5655997786 1.0448892034 0.3558301760 + O 9.1376353505 1.6165130959 2.4790228433 + C 6.5282331717 0.8715673047 2.4115537092 + H 6.9561129325 1.2952014265 3.3275244791 + C 5.2007233179 0.4774776840 2.3595740688 + H 4.5207036878 0.5633558687 3.2285882081 + N 4.6296913260 -0.0725021202 1.2253520131 + H 4.8874702054 -2.8845712381 -6.3088218514 + H -1.5910323092 5.6705894857 -1.2601791678 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PREFERRED_DIAG_LIBRARY ScaLAPACK - PROJECT N3-rp_colvar - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 3 - &END - &CONSTRAINT - &COLLECTIVE - TARGET 5 - COLVAR 1 - INTERMOLECULAR - &RESTRAINT - K 0.1 - &END - &END - &END -&END diff --git a/tests/SE/regtest-3-2/O2.inp b/tests/SE/regtest-3-2/O2.inp index 2a3bcbd574..caa790ab00 100644 --- a/tests/SE/regtest-3-2/O2.inp +++ b/tests/SE/regtest-3-2/O2.inp @@ -1,68 +1,70 @@ +&GLOBAL + FLUSH_SHOULD_FLUSH + PROJECT O2 + # RUN_TYPE ENERGY_FORCE + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DX 0.0001 +&END DEBUG + &FORCE_EVAL METHOD Quickstep &DFT + &POISSON + &EWALD + ALPHA .5 + EWALD_TYPE ewald + GMAX 41 + &MULTIPOLES + MAX_MULTIPOLE_EXPANSION QUADRUPOLE + &END MULTIPOLES + &END EWALD + &END POISSON &QS METHOD MNDO &SE PERIODIC EWALD &COULOMB CUTOFF [angstrom] 15.0 - RC_RANGE 0.001 - &END + RC_RANGE 0.001 + &END COULOMB &EXCHANGE + RC_RANGE 0.001 RC_TAPER [angstrom] 15.0 - RC_RANGE 0.001 - &END + &END EXCHANGE &PRINT &EWALD_INFO OFF - &END - &END - &END + &END EWALD_INFO + &END PRINT + &END SE &END QS &SCF EPS_SCF 1.0E-6 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_SINGLE_INVERSE MINIMIZER DIIS N_DIIS 9 - &END + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 5 - &END + EPS_SCF 1.0E-6 + MAX_SCF 5 + &END OUTER_SCF &PRINT - &RESTART OFF - &END - &END + &RESTART OFF + &END RESTART + &END PRINT &END SCF - &POISSON - &EWALD - &MULTIPOLES - MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - EWALD_TYPE ewald - ALPHA .5 - GMAX 41 - &END EWALD - &END &END DFT &SUBSYS &CELL ABC 10.0 10.0 10.0 &END CELL &COORD - O 0.000000 0.000000 0.0 - O 0.000000 0.000000 1.48 + O 0.000000 0.000000 0.0 + O 0.000000 0.000000 1.48 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT O2 -# RUN_TYPE ENERGY_FORCE - RUN_TYPE DEBUG - FLUSH_SHOULD_FLUSH -&END GLOBAL -&DEBUG - DX 0.0001 -&END diff --git a/tests/SE/regtest-3-2/Periclase.inp b/tests/SE/regtest-3-2/Periclase.inp index 018508ab64..df82ee356b 100644 --- a/tests/SE/regtest-3-2/Periclase.inp +++ b/tests/SE/regtest-3-2/Periclase.inp @@ -1,13 +1,10 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT Periclase RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL - &PRINT - &FORCES - &END - &END METHOD Quickstep &DFT &QS @@ -15,48 +12,52 @@ &SE &COULOMB CUTOFF [angstrom] 4.175 - &END - &END + &END COULOMB + &END SE &END QS &SCF - MAX_SCF 50 EPS_SCF 1.0E-6 + MAX_SCF 50 SCF_GUESS mopac &OT MINIMIZER DIIS PRECONDITIONER FULL_SINGLE_INVERSE - &END + &END OT &OUTER_SCF EPS_SCF 1.0E-6 MAX_SCF 5 - &END + &END OUTER_SCF &END SCF &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL # this is the wrong cell but it's just to test the parse of the CIF - ABC 4.175 4.175 4.175 + ABC 4.175 4.175 4.175 &END CELL - &TOPOLOGY - COORDINATE CIF - COORD_FILE_NAME ../sample_cif/Periclase.cif - CONNECTIVITY OFF - &DUMP_PDB - &END - &DUMP_PSF - &END - &END &PRINT &CELL UNIT angstrom - &END - &TOPOLOGY_INFO - CIF_INFO - &END + &END CELL &KINDS BASIS_SET POTENTIAL &END KINDS + &TOPOLOGY_INFO + CIF_INFO + &END TOPOLOGY_INFO &END PRINT + &TOPOLOGY + CONNECTIVITY OFF + COORDINATE CIF + COORD_FILE_NAME ../sample_cif/Periclase.cif + &DUMP_PDB + &END DUMP_PDB + &DUMP_PSF + &END DUMP_PSF + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/SE/regtest-3-2/Periclase_2.inp b/tests/SE/regtest-3-2/Periclase_2.inp index b7edfaaf7c..20e12c72fa 100644 --- a/tests/SE/regtest-3-2/Periclase_2.inp +++ b/tests/SE/regtest-3-2/Periclase_2.inp @@ -1,13 +1,10 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT Periclase RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL - &PRINT - &FORCES - &END - &END METHOD Quickstep &DFT &QS @@ -15,49 +12,53 @@ &SE &COULOMB CUTOFF [angstrom] 4.1000 - &END - &END + &END COULOMB + &END SE &END QS &SCF - MAX_SCF 30 EPS_SCF 1.0E-5 + MAX_SCF 30 SCF_GUESS mopac &OT - MINIMIZER CG LINESEARCH 3PNT + MINIMIZER CG PRECONDITIONER FULL_SINGLE_INVERSE - &END + &END OT &OUTER_SCF EPS_SCF 1.0E-5 MAX_SCF 20 - &END + &END OUTER_SCF &END SCF &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL - CELL_FILE_NAME ../sample_cif/Periclase.cif CELL_FILE_FORMAT CIF + CELL_FILE_NAME ../sample_cif/Periclase.cif &END CELL - &TOPOLOGY - COORDINATE CIF - COORD_FILE_NAME ../sample_cif/Periclase.cif - CONNECTIVITY OFF - &DUMP_PDB - &END - &DUMP_PSF - &END - &END &PRINT &CELL UNIT angstrom - &END - &TOPOLOGY_INFO - CIF_INFO - &END + &END CELL &KINDS BASIS_SET POTENTIAL &END KINDS + &TOPOLOGY_INFO + CIF_INFO + &END TOPOLOGY_INFO &END PRINT + &TOPOLOGY + CONNECTIVITY OFF + COORDINATE CIF + COORD_FILE_NAME ../sample_cif/Periclase.cif + &DUMP_PDB + &END DUMP_PDB + &DUMP_PSF + &END DUMP_PSF + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/SE/regtest-3-2/SiO2.inp b/tests/SE/regtest-3-2/SiO2.inp index 332c351726..b6b4a5625c 100644 --- a/tests/SE/regtest-3-2/SiO2.inp +++ b/tests/SE/regtest-3-2/SiO2.inp @@ -1,24 +1,54 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT SiO2 + #RUN_TYPE DEBUG + RUN_TYPE ENERGY_FORCE +&END GLOBAL + +&DEBUG + DX 0.01 +&END DEBUG + +&MOTION + &GEO_OPT + MAX_ITER 1000 + MINIMIZER BFGS + &BFGS + &END BFGS + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT + &POISSON + &EWALD + ALPHA .5 + EWALD_TYPE ewald + GMAX 21 + &MULTIPOLES + MAX_MULTIPOLE_EXPANSION NONE + &END MULTIPOLES + &END EWALD + &END POISSON &QS METHOD MNDO &SE INTEGRAL_SCREENING KDSO-D PERIODIC EWALD &COULOMB - CUTOFF [angstrom] 8.0 - RC_RANGE [angstrom] 0.1 - &END - &SCREENING - RC_TAPER [angstrom] 6.0 - RC_RANGE [angstrom] 0.1 - &END + CUTOFF [angstrom] 8.0 + RC_RANGE [angstrom] 0.1 + &END COULOMB &PRINT &EWALD_INFO - &END - &END - &END + &END EWALD_INFO + &END PRINT + &SCREENING + RC_RANGE [angstrom] 0.1 + RC_TAPER [angstrom] 6.0 + &END SCREENING + &END SE &END QS &SCF EPS_SCF 1.0E-6 @@ -28,73 +58,46 @@ &OT MINIMIZER CG PRECONDITIONER FULL_ALL - &END + &END OT &OUTER_SCF - MAX_SCF 6 EPS_SCF 1.0E-6 - &END + MAX_SCF 6 + &END OUTER_SCF &PRINT - &RESTART OFF - &END - &END + &RESTART OFF + &END RESTART + &END PRINT &END SCF - &POISSON - &EWALD - &MULTIPOLES - MAX_MULTIPOLE_EXPANSION NONE - &END - EWALD_TYPE ewald - ALPHA .5 - GMAX 21 - &END EWALD - &END &END DFT - &SUBSYS - &CELL - ABC [angstrom] 4.91300 4.91300 5.40520 - ALPHA_BETA_GAMMA [deg] 90.00000 90.00000 120.00000 - &END CELL - &COORD -SCALED - SI1 0.47010 -0.00000 0.33333 - OX1 0.41360 0.26760 0.21410 - SI1 0.00000 0.47010 0.66667 - OX1 0.73240 0.14600 0.54743 - SI1 0.52990 0.52990 0.00000 - OX1 0.85400 0.58640 0.88077 - OX1 0.26760 0.41360 0.78590 - OX1 0.14600 0.73240 0.45257 - OX1 0.58640 0.85400 0.11923 - &END - &TOPOLOGY - CONNECTIVITY OFF - &END - &KIND OX1 - ELEMENT O - &END - &KIND SI1 - ELEMENT Si - &END - &END SUBSYS &PRINT &FORCES - &END - &END + &END FORCES + &END PRINT + &SUBSYS + &CELL + ABC [angstrom] 4.91300 4.91300 5.40520 + ALPHA_BETA_GAMMA [deg] 90.00000 90.00000 120.00000 + &END CELL + &COORD + SCALED + SI1 0.47010 -0.00000 0.33333 + OX1 0.41360 0.26760 0.21410 + SI1 0.00000 0.47010 0.66667 + OX1 0.73240 0.14600 0.54743 + SI1 0.52990 0.52990 0.00000 + OX1 0.85400 0.58640 0.88077 + OX1 0.26760 0.41360 0.78590 + OX1 0.14600 0.73240 0.45257 + OX1 0.58640 0.85400 0.11923 + &END COORD + &KIND OX1 + ELEMENT O + &END KIND + &KIND SI1 + ELEMENT Si + &END KIND + &TOPOLOGY + CONNECTIVITY OFF + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT SiO2 - PRINT_LEVEL LOW - #RUN_TYPE DEBUG - RUN_TYPE ENERGY_FORCE -&END GLOBAL -&MOTION - &GEO_OPT - MINIMIZER BFGS - MAX_ITER 1000 - &BFGS - &END - &END -&END -&DEBUG - DX 0.01 -&END diff --git a/tests/SE/regtest-3-3/H2O-4.inp b/tests/SE/regtest-3-3/H2O-4.inp index 54ac98604a..cf4ece8c96 100644 --- a/tests/SE/regtest-3-3/H2O-4.inp +++ b/tests/SE/regtest-3-3/H2O-4.inp @@ -1,40 +1,46 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-4 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - LSD CHARGE 0 + LSD &QS METHOD PM6 &SE ANALYTICAL_GRADIENTS T &COULOMB - CUTOFF [angstrom] 12.0 - RC_RANGE [bohr] 1.0 - &END + CUTOFF [angstrom] 12.0 + RC_RANGE [bohr] 1.0 + &END COULOMB &EXCHANGE - CUTOFF [angstrom] 4.9325 + CUTOFF [angstrom] 4.9325 + RC_RANGE [bohr] 1.0 RC_TAPER [angstrom] 12.0 - RC_RANGE [bohr] 1.0 - &END - &END + &END EXCHANGE + &END SE &END QS &SCF - MAX_SCF 40 EPS_SCF 1.0E-6 + MAX_SCF 40 SCF_GUESS ATOMIC - &PRINT - &RESTART OFF - &END - &END &OT - PRECONDITIONER FULL_SINGLE_INVERSE MINIMIZER DIIS N_DIIS 9 - &END + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - MAX_SCF 5 EPS_SCF 1.0E-6 - &END + MAX_SCF 5 + &END OUTER_SCF + &PRINT + &RESTART OFF + &END RESTART + &END PRINT &END SCF &END DFT &SUBSYS @@ -42,12 +48,12 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O &END COORD &KIND H &END KIND @@ -55,11 +61,6 @@ &END KIND &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-4 - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/SE/regtest-3-3/LiH.inp b/tests/SE/regtest-3-3/LiH.inp index bdf5d31132..2519193ced 100644 --- a/tests/SE/regtest-3-3/LiH.inp +++ b/tests/SE/regtest-3-3/LiH.inp @@ -1,16 +1,17 @@ &GLOBAL + PRINT_LEVEL low PROJECT LiH RUN_TYPE ENERGY_FORCE - PRINT_LEVEL low WALLTIME 600 &END GLOBAL + &MOTION &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 2 - MAX_DR 0.001 - RMS_DR 0.0005 + MAX_DR 0.001 MAX_FORCE 0.00015 + MAX_ITER 2 + OPTIMIZER BFGS + RMS_DR 0.0005 RMS_FORCE 0.0001 &END GEO_OPT &PRINT @@ -21,20 +22,31 @@ &END STRUCTURE_DATA &END PRINT &END MOTION + &FORCE_EVAL METHOD Quickstep STRESS_TENSOR analytical -# STRESS_TENSOR numerical + # STRESS_TENSOR numerical &DFT + &POISSON + &EWALD + ALPHA 0.5 + EWALD_TYPE EWALD + GMAX 41 41 41 + &MULTIPOLES + MAX_MULTIPOLE_EXPANSION QUADRUPOLE + &END MULTIPOLES + &END EWALD + &END POISSON &QS METHOD PM6 &SE - PERIODIC EWALD INTEGRAL_SCREENING KDSO-D + PERIODIC EWALD &COULOMB - CUTOFF 12.0 - &END - &END + CUTOFF 12.0 + &END COULOMB + &END SE &END QS &SCF EPS_SCF 1.0E-5 @@ -42,21 +54,11 @@ MAX_SCF 5 SCF_GUESS MOPAC &OT - PRECONDITIONER NONE - MINIMIZER CG LINESEARCH 3PNT - &END + MINIMIZER CG + PRECONDITIONER NONE + &END OT &END SCF - &POISSON - &EWALD - EWALD_TYPE EWALD - ALPHA 0.5 - GMAX 41 41 41 - &MULTIPOLES - MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - &END EWALD - &END POISSON &END DFT &PRINT &STRESS_TENSOR @@ -67,15 +69,15 @@ ABC 4.796302 4.796302 4.796302 &END CELL &COORD - SCALED -Li 0.000 0.000 0.000 -Li 0.500 0.500 0.000 -Li 0.500 0.000 0.500 -Li 0.000 0.500 0.500 -H 0.000 0.500 0.000 -H 0.000 0.000 0.500 -H 0.500 0.000 0.000 -H 0.500 0.500 0.500 + SCALED + Li 0.000 0.000 0.000 + Li 0.500 0.500 0.000 + Li 0.500 0.000 0.500 + Li 0.000 0.500 0.500 + H 0.000 0.500 0.000 + H 0.000 0.000 0.500 + H 0.500 0.000 0.000 + H 0.500 0.500 0.500 &END COORD &PRINT &CELL diff --git a/tests/SE/regtest-3-3/wfn_ex1.inp b/tests/SE/regtest-3-3/wfn_ex1.inp index 50659f9ae0..87bd80fc8d 100644 --- a/tests/SE/regtest-3-3/wfn_ex1.inp +++ b/tests/SE/regtest-3-3/wfn_ex1.inp @@ -1,41 +1,54 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT wfn_ex1 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + STEPS 5 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT CHARGE 0 &QS + EXTRAPOLATION ASPC + EXTRAPOLATION_ORDER 3 METHOD PM6 &SE ANALYTICAL_GRADIENTS T &COULOMB - CUTOFF [angstrom] 12.0 - RC_RANGE [bohr] 1.0 - &END + CUTOFF [angstrom] 12.0 + RC_RANGE [bohr] 1.0 + &END COULOMB &EXCHANGE - CUTOFF [angstrom] 4.9325 + CUTOFF [angstrom] 4.9325 + RC_RANGE [bohr] 1.0 RC_TAPER [angstrom] 12.0 - RC_RANGE [bohr] 1.0 - &END - &END - EXTRAPOLATION ASPC - EXTRAPOLATION_ORDER 3 + &END EXCHANGE + &END SE &END QS &SCF - MAX_SCF 40 EPS_SCF 1.0E-6 + MAX_SCF 40 SCF_GUESS ATOMIC - &PRINT - &RESTART OFF - &END - &END &OT - PRECONDITIONER FULL_SINGLE_INVERSE MINIMIZER DIIS N_DIIS 9 - &END + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - MAX_SCF 5 EPS_SCF 1.0E-6 - &END + MAX_SCF 5 + &END OUTER_SCF + &PRINT + &RESTART OFF + &END RESTART + &END PRINT &END SCF &END DFT &SUBSYS @@ -43,12 +56,12 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O &END COORD &KIND H &END KIND @@ -56,17 +69,6 @@ &END KIND &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT wfn_ex1 - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - TIMESTEP 0.5 - STEPS 5 - &END -&END diff --git a/tests/SE/regtest-3-3/wfn_ex2.inp b/tests/SE/regtest-3-3/wfn_ex2.inp index dca384f203..38d87ff800 100644 --- a/tests/SE/regtest-3-3/wfn_ex2.inp +++ b/tests/SE/regtest-3-3/wfn_ex2.inp @@ -1,41 +1,54 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT wfn_ex2 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + STEPS 5 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT CHARGE 0 &QS + EXTRAPOLATION PS + EXTRAPOLATION_ORDER 4 METHOD PM6 &SE ANALYTICAL_GRADIENTS T &COULOMB - CUTOFF [angstrom] 12.0 - RC_RANGE [bohr] 1.0 - &END + CUTOFF [angstrom] 12.0 + RC_RANGE [bohr] 1.0 + &END COULOMB &EXCHANGE - CUTOFF [angstrom] 4.9325 + CUTOFF [angstrom] 4.9325 + RC_RANGE [bohr] 1.0 RC_TAPER [angstrom] 12.0 - RC_RANGE [bohr] 1.0 - &END - &END - EXTRAPOLATION PS - EXTRAPOLATION_ORDER 4 + &END EXCHANGE + &END SE &END QS &SCF - MAX_SCF 40 EPS_SCF 1.0E-6 + MAX_SCF 40 SCF_GUESS ATOMIC - &PRINT - &RESTART OFF - &END - &END &OT - PRECONDITIONER FULL_SINGLE_INVERSE MINIMIZER DIIS N_DIIS 9 - &END + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - MAX_SCF 5 EPS_SCF 1.0E-6 - &END + MAX_SCF 5 + &END OUTER_SCF + &PRINT + &RESTART OFF + &END RESTART + &END PRINT &END SCF &END DFT &SUBSYS @@ -43,12 +56,12 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O &END COORD &KIND H &END KIND @@ -56,17 +69,6 @@ &END KIND &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT wfn_ex2 - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - TIMESTEP 0.5 - STEPS 5 - &END -&END diff --git a/tests/SE/regtest-3-3/wfn_ex3.inp b/tests/SE/regtest-3-3/wfn_ex3.inp index 730b048c38..1cd717051e 100644 --- a/tests/SE/regtest-3-3/wfn_ex3.inp +++ b/tests/SE/regtest-3-3/wfn_ex3.inp @@ -1,40 +1,53 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT wfn_ex3 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + STEPS 5 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT CHARGE 0 &QS + EXTRAPOLATION LINEAR_PS METHOD PM6 &SE ANALYTICAL_GRADIENTS T &COULOMB - CUTOFF [angstrom] 12.0 - RC_RANGE [bohr] 1.0 - &END + CUTOFF [angstrom] 12.0 + RC_RANGE [bohr] 1.0 + &END COULOMB &EXCHANGE - CUTOFF [angstrom] 4.9325 + CUTOFF [angstrom] 4.9325 + RC_RANGE [bohr] 1.0 RC_TAPER [angstrom] 12.0 - RC_RANGE [bohr] 1.0 - &END - &END - EXTRAPOLATION LINEAR_PS + &END EXCHANGE + &END SE &END QS &SCF - MAX_SCF 40 EPS_SCF 1.0E-6 + MAX_SCF 40 SCF_GUESS ATOMIC - &PRINT - &RESTART OFF - &END - &END &OT - PRECONDITIONER FULL_SINGLE_INVERSE MINIMIZER DIIS N_DIIS 9 - &END + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - MAX_SCF 5 EPS_SCF 1.0E-6 - &END + MAX_SCF 5 + &END OUTER_SCF + &PRINT + &RESTART OFF + &END RESTART + &END PRINT &END SCF &END DFT &SUBSYS @@ -42,12 +55,12 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O &END COORD &KIND H &END KIND @@ -55,17 +68,6 @@ &END KIND &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT wfn_ex3 - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - TIMESTEP 0.5 - STEPS 5 - &END -&END diff --git a/tests/SE/regtest-3-3/wfn_ex4.inp b/tests/SE/regtest-3-3/wfn_ex4.inp index 94ac733ccc..24da3ef2c8 100644 --- a/tests/SE/regtest-3-3/wfn_ex4.inp +++ b/tests/SE/regtest-3-3/wfn_ex4.inp @@ -1,40 +1,53 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT wfn_ex4 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + STEPS 5 + TIMESTEP 0.5 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT CHARGE 0 &QS + EXTRAPOLATION USE_PREV_WF METHOD PM6 &SE ANALYTICAL_GRADIENTS T &COULOMB - CUTOFF [angstrom] 12.0 - RC_RANGE [bohr] 1.0 - &END + CUTOFF [angstrom] 12.0 + RC_RANGE [bohr] 1.0 + &END COULOMB &EXCHANGE - CUTOFF [angstrom] 4.9325 + CUTOFF [angstrom] 4.9325 + RC_RANGE [bohr] 1.0 RC_TAPER [angstrom] 12.0 - RC_RANGE [bohr] 1.0 - &END - &END - EXTRAPOLATION USE_PREV_WF + &END EXCHANGE + &END SE &END QS &SCF - MAX_SCF 40 EPS_SCF 1.0E-6 + MAX_SCF 40 SCF_GUESS ATOMIC - &PRINT - &RESTART OFF - &END - &END &OT - PRECONDITIONER FULL_SINGLE_INVERSE MINIMIZER DIIS N_DIIS 9 - &END + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - MAX_SCF 5 EPS_SCF 1.0E-6 - &END + MAX_SCF 5 + &END OUTER_SCF + &PRINT + &RESTART OFF + &END RESTART + &END PRINT &END SCF &END DFT &SUBSYS @@ -42,12 +55,12 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O &END COORD &KIND H &END KIND @@ -55,17 +68,6 @@ &END KIND &TOPOLOGY CONNECTIVITY OFF - &END + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT wfn_ex4 - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - TIMESTEP 0.5 - STEPS 5 - &END -&END diff --git a/tests/SE/regtest-3-4/Al2O3.inp b/tests/SE/regtest-3-4/Al2O3.inp index 16ba7de7e2..a3c9adb49f 100644 --- a/tests/SE/regtest-3-4/Al2O3.inp +++ b/tests/SE/regtest-3-4/Al2O3.inp @@ -1,28 +1,57 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT Al2O3 + RUN_TYPE ENERGY_FORCE +&END GLOBAL + +&DEBUG + DX 0.01 +&END DEBUG + +&MOTION + &GEO_OPT + MAX_ITER 1000 + MINIMIZER BFGS + &BFGS + &END BFGS + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT + &POISSON + &EWALD + ALPHA .5 + EWALD_TYPE ewald + GMAX 31 + &MULTIPOLES + MAX_MULTIPOLE_EXPANSION QUADRUPOLE + &END MULTIPOLES + &END EWALD + &END POISSON &QS METHOD PM6 &SE INTEGRAL_SCREENING KDSO-D PERIODIC EWALD &COULOMB - CUTOFF [angstrom] 6.0 - RC_RANGE [angstrom] 0.1 - &END - &SCREENING - RC_TAPER [angstrom] 3.0 - RC_RANGE [angstrom] 0.1 - &END + CUTOFF [angstrom] 6.0 + RC_RANGE [angstrom] 0.1 + &END COULOMB &LR_CORRECTION - CUTOFF [angstrom] 3.0 - RC_RANGE [angstrom] 0.1 - &END + CUTOFF [angstrom] 3.0 + RC_RANGE [angstrom] 0.1 + &END LR_CORRECTION &PRINT &EWALD_INFO - &END - &END - &END + &END EWALD_INFO + &END PRINT + &SCREENING + RC_RANGE [angstrom] 0.1 + RC_TAPER [angstrom] 3.0 + &END SCREENING + &END SE &END QS &SCF EPS_SCF 1.0E-6 @@ -31,70 +60,44 @@ SCF_GUESS ATOMIC &OT MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE_INVERSE N_DIIS 9 - &END + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &PRINT - &RESTART OFF - &END - &END + &RESTART OFF + &END RESTART + &END PRINT &END SCF - &POISSON - &EWALD - &MULTIPOLES - MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - EWALD_TYPE ewald - ALPHA .5 - GMAX 31 - &END EWALD - &END &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL - ABC [angstrom] 4.75900 4.75900 12.99100 - ALPHA_BETA_GAMMA [deg] 90.00000 90.00000 120.00000 - &END + ABC [angstrom] 4.75900 4.75900 12.99100 + ALPHA_BETA_GAMMA [deg] 90.00000 90.00000 120.00000 + &END CELL + &PRINT + &CELL + UNIT angstrom + &END CELL + &KINDS + BASIS_SET + POTENTIAL + &END KINDS + &TOPOLOGY_INFO + XTL_INFO + &END TOPOLOGY_INFO + &END PRINT &TOPOLOGY CONNECTIVITY OFF COORDINATE XTL COORD_FILE_NAME ../sample_xtl/al2o3-aloxite.xtl &DUMP_PDB - &END + &END DUMP_PDB &DUMP_PSF - &END - &END - &PRINT - &CELL - UNIT angstrom - &END - &TOPOLOGY_INFO - XTL_INFO - &END - &KINDS - BASIS_SET - POTENTIAL - &END KINDS - &END PRINT + &END DUMP_PSF + &END TOPOLOGY &END SUBSYS - &PRINT - &FORCES - &END - &END &END FORCE_EVAL -&GLOBAL - PROJECT Al2O3 - PRINT_LEVEL LOW - RUN_TYPE ENERGY_FORCE -&END GLOBAL -&MOTION - &GEO_OPT - MINIMIZER BFGS - MAX_ITER 1000 - &BFGS - &END - &END -&END -&DEBUG - DX 0.01 -&END diff --git a/tests/SE/regtest-3-4/Co_complex.inp b/tests/SE/regtest-3-4/Co_complex.inp index 287cfa5deb..44de8f8d28 100644 --- a/tests/SE/regtest-3-4/Co_complex.inp +++ b/tests/SE/regtest-3-4/Co_complex.inp @@ -1,13 +1,10 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT Co_complex RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL - &PRINT - &FORCES - &END - &END METHOD Quickstep &DFT LSD @@ -16,11 +13,11 @@ &SE &COULOMB CUTOFF [angstrom] 5.000 - &END + &END COULOMB &EXCHANGE CUTOFF [angstrom] 5.000 - &END - &END + &END EXCHANGE + &END SE &END QS &SCF EPS_SCF 1.0E-5 @@ -30,35 +27,39 @@ &OT MINIMIZER CG PRECONDITIONER FULL_SINGLE_INVERSE - &END + &END OT &END SCF &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT &SUBSYS &CELL - a [angstrom] 5.817 0.000 0.000 - b [angstrom] 1.996 6.536 0.000 - c [angstrom] 1.765 -0.011 12.135 + A [angstrom] 5.817 0.000 0.000 + B [angstrom] 1.996 6.536 0.000 + C [angstrom] 1.765 -0.011 12.135 &END CELL - &TOPOLOGY - COORDINATE CIF - COORD_FILE_NAME ../sample_cif/Co_complex.cif - CONNECTIVITY OFF - &DUMP_PDB - &END - &DUMP_PSF - &END - &END &PRINT &CELL UNIT angstrom - &END - &TOPOLOGY_INFO - CIF_INFO - &END + &END CELL &KINDS BASIS_SET POTENTIAL &END KINDS + &TOPOLOGY_INFO + CIF_INFO + &END TOPOLOGY_INFO &END PRINT + &TOPOLOGY + CONNECTIVITY OFF + COORDINATE CIF + COORD_FILE_NAME ../sample_cif/Co_complex.cif + &DUMP_PDB + &END DUMP_PDB + &DUMP_PSF + &END DUMP_PSF + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/SE/regtest-3-4/N3_dp_md.inp b/tests/SE/regtest-3-4/N3_dp_md.inp index aa1ef977a7..3aa6105139 100644 --- a/tests/SE/regtest-3-4/N3_dp_md.inp +++ b/tests/SE/regtest-3-4/N3_dp_md.inp @@ -1,41 +1,118 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N3_dp_md + RUN_TYPE MD +&END GLOBAL + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS F + LAGRANGE + NT_HILLS 10 + TEMPERATURE 100. + TEMP_TOL 50 + WW 1.0e-4 + &METAVAR + COLVAR 1 + LAMBDA 4.5 + MASS 2.0 + SCALE 0.03 + &END METAVAR + &PRINT + &COLVAR + COMMON_ITERATION_LEVELS 3 + &EACH + MD 1 + &END EACH + &END COLVAR + &HILLS + COMMON_ITERATION_LEVELS 3 + &EACH + MD 1 + &END EACH + &END HILLS + &END PRINT + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE 300.0 + TEMP_TOL 50 + TIMESTEP 1 + &PRINT + &ENERGY + ADD_LAST NUMERIC + &EACH + MD 10 + &END EACH + &END ENERGY + &END PRINT + &THERMOSTAT + TYPE NOSE + &NOSE + LENGTH 6 + MTS 2 + TIMECON 1500 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART + &EACH + MD 100 + &END EACH + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY + &EACH + MD 10 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT &QS - METHOD PM6 EPS_DEFAULT 1.0E-10 + METHOD PM6 &SE ANALYTICAL_GRADIENTS T &COULOMB - CUTOFF [angstrom] 12.0 - RC_RANGE [bohr] 1.0 - &END + CUTOFF [angstrom] 12.0 + RC_RANGE [bohr] 1.0 + &END COULOMB &EXCHANGE - CUTOFF [angstrom] 4.9325 - RC_TAPER [angstrom] 12.0 - RC_RANGE [bohr] 1.0 - &END - &END + CUTOFF [angstrom] 4.9325 + RC_RANGE [bohr] 1.0 + RC_TAPER [angstrom] 12.0 + &END EXCHANGE + &END SE &END QS &SCF - &PRINT - &RESTART OFF - &END - &RESTART_HISTORY OFF - &END - &END - SCF_GUESS MOPAC EPS_SCF 1.0E-5 MAX_SCF 45 + SCF_GUESS MOPAC &OT - PRECONDITIONER FULL_SINGLE_INVERSE MINIMIZER DIIS N_DIIS 9 - &END + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - MAX_SCF 8 - EPS_SCF 1.0E-5 - &END + EPS_SCF 1.0E-5 + MAX_SCF 8 + &END OUTER_SCF + &PRINT + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE @@ -44,170 +121,95 @@ &END DFT &SUBSYS &CELL + ABC 16.0000 16.0000000 16.0000 PERIODIC NONE - ABC 16.0000 16.0000000 16.0000 &END CELL &COLVAR - &DISTANCE_FROM_PATH - LAMBDA 5.0 - STEP_SIZE 0.01 - RANGE -2.0 37.0 - VARIABLE T - FUNCTION 6.70208+3.8*sin(-0.131993*T+7.1788)+0.0678055*T - &MAP - RANGE 2 12 - RANGE 2 12 - GRID_SPACING 0.5 - GRID_SPACING 0.5 - &END - &COLVAR - &DISTANCE - ATOMS 26 32 - &END - &END - FUNCTION 7.34534+3.8*sin(-0.100683*T+5.23466)+0.0728908*T - &COLVAR - &DISTANCE - ATOMS 26 30 - &END - &END - &END - &END + &DISTANCE_FROM_PATH + FUNCTION 6.70208+3.8*sin(-0.131993*T+7.1788)+0.0678055*T + FUNCTION 7.34534+3.8*sin(-0.100683*T+5.23466)+0.0728908*T + LAMBDA 5.0 + RANGE -2.0 37.0 + STEP_SIZE 0.01 + VARIABLE T + &COLVAR + &DISTANCE + ATOMS 26 32 + &END DISTANCE + &END COLVAR + &COLVAR + &DISTANCE + ATOMS 26 30 + &END DISTANCE + &END COLVAR + &MAP + GRID_SPACING 0.5 + GRID_SPACING 0.5 + RANGE 2 12 + RANGE 2 12 + &END MAP + &END DISTANCE_FROM_PATH + &END COLVAR &COORD - O -4.4247387624 -0.5309572750 0.5697230862 - H -5.0183448733 -2.6944585590 1.3203736786 - C -3.6109170457 -1.3741775205 0.8680427212 - O -4.0237717839 -2.6214903530 1.2703514467 - C -2.1306370189 -1.2791406640 0.8535019283 - C -1.3120456446 -2.3978600881 1.1275197410 - H -1.7701653707 -3.3666124305 1.3548030036 - C 0.0688545253 -2.2437189267 1.1156801180 - H 0.7574075334 -3.0761272058 1.3486991675 - N 0.6738559410 -1.0371313768 0.8361136511 - C -0.1389885304 0.0574156107 0.5692682480 - C -1.5454296273 -0.0457404425 0.5761779393 - H -2.1704627231 0.8321461706 0.3801763635 - C 0.5913111673 1.2918018616 0.2805097546 - C -0.0299604321 2.4779270180 -0.1639273497 - H -1.1228367654 2.5372055901 -0.2444243606 - C 0.7663086277 3.5666879578 -0.5045075502 - C 0.1920272309 4.8496216484 -0.9668879613 - O -1.1836917368 4.8023669936 -0.9803620784 - O 0.7656701641 5.8524002130 -1.3220490954 - C 2.1762122923 3.4640311228 -0.4070263504 - H 2.8012745440 4.3073721391 -0.7188446821 - C 2.7340753851 2.2923512744 0.0769505212 - H 3.8188537022 2.1726101379 0.1961014861 - N 1.9703552650 1.1968447154 0.4447247525 - Ru 2.6808139034 -0.6268135255 1.0491515077 - N 3.2563830464 -2.5532275954 1.5027135434 - C 3.4490476757 -3.6669628938 1.8370067213 - S 3.7025486662 -5.2038677765 2.2394078258 - N 2.1955375549 -0.3650270770 3.0173819208 - C 1.6049936707 0.3098036981 3.7855301635 - S 0.8289774632 1.2452756100 4.8086474146 - N 3.3853640961 -0.9960228944 -0.8720138955 - C 2.6610011074 -1.5613188486 -1.8986641089 - H 1.5915143243 -1.7170221188 -1.6810559568 - C 3.2453301524 -1.9340252113 -3.1029040105 - H 2.6589980673 -2.4156892719 -3.8913029786 - C 4.6278759505 -1.7104040677 -3.2859858733 - C 5.3108087788 -2.0657932775 -4.5535542391 - O 6.4687902929 -1.8960108056 -4.8530811803 - H 10.0999394091 1.8836409660 2.4997876783 - O 4.4387949377 -2.6355643612 -5.4502144227 - C 5.3859781105 -1.1418894308 -2.2656271240 - H 6.4625500813 -0.9854422725 -2.3976463282 - C 4.7478203106 -0.7953695233 -1.0558453820 - C 5.4376024832 -0.2248315007 0.1002998824 - C 6.7974932647 0.1530791814 0.1052796969 - H 7.4226310419 0.0133029862 -0.7846209826 - C 7.3399526057 0.7040767770 1.2625106413 - C 8.7635758427 1.1048269295 1.2588255996 - O 9.5655997786 1.0448892034 0.3558301760 - O 9.1376353505 1.6165130959 2.4790228433 - C 6.5282331717 0.8715673047 2.4115537092 - H 6.9561129325 1.2952014265 3.3275244791 - C 5.2007233179 0.4774776840 2.3595740688 - H 4.5207036878 0.5633558687 3.2285882081 - N 4.6296913260 -0.0725021202 1.2253520131 - H 4.8874702054 -2.8845712381 -6.3088218514 - H -1.5910323092 5.6705894857 -1.2601791678 + O -4.4247387624 -0.5309572750 0.5697230862 + H -5.0183448733 -2.6944585590 1.3203736786 + C -3.6109170457 -1.3741775205 0.8680427212 + O -4.0237717839 -2.6214903530 1.2703514467 + C -2.1306370189 -1.2791406640 0.8535019283 + C -1.3120456446 -2.3978600881 1.1275197410 + H -1.7701653707 -3.3666124305 1.3548030036 + C 0.0688545253 -2.2437189267 1.1156801180 + H 0.7574075334 -3.0761272058 1.3486991675 + N 0.6738559410 -1.0371313768 0.8361136511 + C -0.1389885304 0.0574156107 0.5692682480 + C -1.5454296273 -0.0457404425 0.5761779393 + H -2.1704627231 0.8321461706 0.3801763635 + C 0.5913111673 1.2918018616 0.2805097546 + C -0.0299604321 2.4779270180 -0.1639273497 + H -1.1228367654 2.5372055901 -0.2444243606 + C 0.7663086277 3.5666879578 -0.5045075502 + C 0.1920272309 4.8496216484 -0.9668879613 + O -1.1836917368 4.8023669936 -0.9803620784 + O 0.7656701641 5.8524002130 -1.3220490954 + C 2.1762122923 3.4640311228 -0.4070263504 + H 2.8012745440 4.3073721391 -0.7188446821 + C 2.7340753851 2.2923512744 0.0769505212 + H 3.8188537022 2.1726101379 0.1961014861 + N 1.9703552650 1.1968447154 0.4447247525 + Ru 2.6808139034 -0.6268135255 1.0491515077 + N 3.2563830464 -2.5532275954 1.5027135434 + C 3.4490476757 -3.6669628938 1.8370067213 + S 3.7025486662 -5.2038677765 2.2394078258 + N 2.1955375549 -0.3650270770 3.0173819208 + C 1.6049936707 0.3098036981 3.7855301635 + S 0.8289774632 1.2452756100 4.8086474146 + N 3.3853640961 -0.9960228944 -0.8720138955 + C 2.6610011074 -1.5613188486 -1.8986641089 + H 1.5915143243 -1.7170221188 -1.6810559568 + C 3.2453301524 -1.9340252113 -3.1029040105 + H 2.6589980673 -2.4156892719 -3.8913029786 + C 4.6278759505 -1.7104040677 -3.2859858733 + C 5.3108087788 -2.0657932775 -4.5535542391 + O 6.4687902929 -1.8960108056 -4.8530811803 + H 10.0999394091 1.8836409660 2.4997876783 + O 4.4387949377 -2.6355643612 -5.4502144227 + C 5.3859781105 -1.1418894308 -2.2656271240 + H 6.4625500813 -0.9854422725 -2.3976463282 + C 4.7478203106 -0.7953695233 -1.0558453820 + C 5.4376024832 -0.2248315007 0.1002998824 + C 6.7974932647 0.1530791814 0.1052796969 + H 7.4226310419 0.0133029862 -0.7846209826 + C 7.3399526057 0.7040767770 1.2625106413 + C 8.7635758427 1.1048269295 1.2588255996 + O 9.5655997786 1.0448892034 0.3558301760 + O 9.1376353505 1.6165130959 2.4790228433 + C 6.5282331717 0.8715673047 2.4115537092 + H 6.9561129325 1.2952014265 3.3275244791 + C 5.2007233179 0.4774776840 2.3595740688 + H 4.5207036878 0.5633558687 3.2285882081 + N 4.6296913260 -0.0725021202 1.2253520131 + H 4.8874702054 -2.8845712381 -6.3088218514 + H -1.5910323092 5.6705894857 -1.2601791678 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N3_dp_md - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &FREE_ENERGY - &METADYN - DO_HILLS F - LAGRANGE - NT_HILLS 10 - WW 1.0e-4 - TEMPERATURE 100. - TEMP_TOL 50 - &METAVAR - COLVAR 1 - LAMBDA 4.5 - MASS 2.0 - SCALE 0.03 - &END - &PRINT - &COLVAR - COMMON_ITERATION_LEVELS 3 - &EACH - MD 1 - &END - &END - &HILLS - COMMON_ITERATION_LEVELS 3 - &EACH - MD 1 - &END - &END - &END - &END METADYN - &END FREE_ENERGY - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP 1 - TEMPERATURE 300.0 - TEMP_TOL 50 - &THERMOSTAT - TYPE NOSE - &NOSE - LENGTH 6 - YOSHIDA 3 - TIMECON 1500 - MTS 2 - &END NOSE - &END THERMOSTAT - &PRINT - &ENERGY - &EACH - MD 10 - &END - ADD_LAST NUMERIC - &END - &END PRINT - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 10 - &END - &END - &RESTART - &EACH - MD 100 - &END - &END - &RESTART_HISTORY OFF - &END - &END -&END MOTION diff --git a/tests/SE/regtest-3-4/N3_rp_dp_md.inp b/tests/SE/regtest-3-4/N3_rp_dp_md.inp index 30ca6450cc..afc6be59af 100644 --- a/tests/SE/regtest-3-4/N3_rp_dp_md.inp +++ b/tests/SE/regtest-3-4/N3_rp_dp_md.inp @@ -1,41 +1,124 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N3_rp_dp_md + RUN_TYPE MD +&END GLOBAL + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS T + LAGRANGE + NT_HILLS 10 + TEMPERATURE 100. + TEMP_TOL 50 + WW 1.0e-4 + &METAVAR + COLVAR 1 + LAMBDA 0.5 + MASS 10.0 + SCALE 0.03 + &END METAVAR + &METAVAR + COLVAR 2 + LAMBDA 4.5 + MASS 2.0 + SCALE 0.03 + &END METAVAR + &PRINT + &COLVAR + COMMON_ITERATION_LEVELS 3 + &EACH + MD 1 + &END EACH + &END COLVAR + &HILLS + COMMON_ITERATION_LEVELS 3 + &EACH + MD 1 + &END EACH + &END HILLS + &END PRINT + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE 300.0 + TEMP_TOL 50 + TIMESTEP 1 + &PRINT + &ENERGY + ADD_LAST NUMERIC + &EACH + MD 10 + &END EACH + &END ENERGY + &END PRINT + &THERMOSTAT + TYPE NOSE + &NOSE + LENGTH 6 + MTS 2 + TIMECON 1500 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART + &EACH + MD 100 + &END EACH + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY + &EACH + MD 10 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT &QS - METHOD PM6 EPS_DEFAULT 1.0E-10 + METHOD PM6 &SE ANALYTICAL_GRADIENTS T &COULOMB - CUTOFF [angstrom] 12.0 - RC_RANGE [bohr] 1.0 - &END + CUTOFF [angstrom] 12.0 + RC_RANGE [bohr] 1.0 + &END COULOMB &EXCHANGE - CUTOFF [angstrom] 4.9325 - RC_TAPER [angstrom] 12.0 - RC_RANGE [bohr] 1.0 - &END - &END + CUTOFF [angstrom] 4.9325 + RC_RANGE [bohr] 1.0 + RC_TAPER [angstrom] 12.0 + &END EXCHANGE + &END SE &END QS &SCF - &PRINT - &RESTART OFF - &END - &RESTART_HISTORY OFF - &END - &END - SCF_GUESS MOPAC EPS_SCF 1.0E-5 MAX_SCF 45 + SCF_GUESS MOPAC &OT - PRECONDITIONER FULL_SINGLE_INVERSE MINIMIZER DIIS N_DIIS 9 - &END + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - MAX_SCF 8 - EPS_SCF 1.0E-5 - &END + EPS_SCF 1.0E-5 + MAX_SCF 8 + &END OUTER_SCF + &PRINT + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE @@ -44,202 +127,121 @@ &END DFT &SUBSYS &CELL + ABC 16.0000 16.0000000 16.0000 PERIODIC NONE - ABC 16.0000 16.0000000 16.0000 &END CELL &COLVAR - &REACTION_PATH - LAMBDA 5.0 - STEP_SIZE 0.01 - RANGE -2.0 37.0 - VARIABLE T - FUNCTION 6.70208+3.8*sin(-0.131993*T+7.1788)+0.0678055*T - &MAP - RANGE 2 12 - RANGE 2 12 - GRID_SPACING 0.5 - GRID_SPACING 0.5 - &END - &COLVAR - &DISTANCE - ATOMS 26 32 - &END - &END - FUNCTION 7.34534+3.8*sin(-0.100683*T+5.23466)+0.0728908*T - &COLVAR - &DISTANCE - ATOMS 26 30 - &END - &END - &END - &END + &REACTION_PATH + FUNCTION 6.70208+3.8*sin(-0.131993*T+7.1788)+0.0678055*T + FUNCTION 7.34534+3.8*sin(-0.100683*T+5.23466)+0.0728908*T + LAMBDA 5.0 + RANGE -2.0 37.0 + STEP_SIZE 0.01 + VARIABLE T + &COLVAR + &DISTANCE + ATOMS 26 32 + &END DISTANCE + &END COLVAR + &COLVAR + &DISTANCE + ATOMS 26 30 + &END DISTANCE + &END COLVAR + &MAP + GRID_SPACING 0.5 + GRID_SPACING 0.5 + RANGE 2 12 + RANGE 2 12 + &END MAP + &END REACTION_PATH + &END COLVAR &COLVAR - &DISTANCE_FROM_PATH - LAMBDA 15.0 - STEP_SIZE 0.01 - RANGE -2.0 37.0 - VARIABLE T - FUNCTION 6.70208+3.8*sin(-0.131993*T+7.1788)+0.0678055*T - &MAP - RANGE 2 12 - RANGE 2 12 - GRID_SPACING 0.5 - GRID_SPACING 0.5 - &END - &COLVAR - &DISTANCE - ATOMS 26 32 - &END - &END - FUNCTION 7.34534+3.8*sin(-0.100683*T+5.23466)+0.0728908*T - &COLVAR - &DISTANCE - ATOMS 26 30 - &END - &END - &END - &END + &DISTANCE_FROM_PATH + FUNCTION 6.70208+3.8*sin(-0.131993*T+7.1788)+0.0678055*T + FUNCTION 7.34534+3.8*sin(-0.100683*T+5.23466)+0.0728908*T + LAMBDA 15.0 + RANGE -2.0 37.0 + STEP_SIZE 0.01 + VARIABLE T + &COLVAR + &DISTANCE + ATOMS 26 32 + &END DISTANCE + &END COLVAR + &COLVAR + &DISTANCE + ATOMS 26 30 + &END DISTANCE + &END COLVAR + &MAP + GRID_SPACING 0.5 + GRID_SPACING 0.5 + RANGE 2 12 + RANGE 2 12 + &END MAP + &END DISTANCE_FROM_PATH + &END COLVAR &COORD - O -4.4247387624 -0.5309572750 0.5697230862 - H -5.0183448733 -2.6944585590 1.3203736786 - C -3.6109170457 -1.3741775205 0.8680427212 - O -4.0237717839 -2.6214903530 1.2703514467 - C -2.1306370189 -1.2791406640 0.8535019283 - C -1.3120456446 -2.3978600881 1.1275197410 - H -1.7701653707 -3.3666124305 1.3548030036 - C 0.0688545253 -2.2437189267 1.1156801180 - H 0.7574075334 -3.0761272058 1.3486991675 - N 0.6738559410 -1.0371313768 0.8361136511 - C -0.1389885304 0.0574156107 0.5692682480 - C -1.5454296273 -0.0457404425 0.5761779393 - H -2.1704627231 0.8321461706 0.3801763635 - C 0.5913111673 1.2918018616 0.2805097546 - C -0.0299604321 2.4779270180 -0.1639273497 - H -1.1228367654 2.5372055901 -0.2444243606 - C 0.7663086277 3.5666879578 -0.5045075502 - C 0.1920272309 4.8496216484 -0.9668879613 - O -1.1836917368 4.8023669936 -0.9803620784 - O 0.7656701641 5.8524002130 -1.3220490954 - C 2.1762122923 3.4640311228 -0.4070263504 - H 2.8012745440 4.3073721391 -0.7188446821 - C 2.7340753851 2.2923512744 0.0769505212 - H 3.8188537022 2.1726101379 0.1961014861 - N 1.9703552650 1.1968447154 0.4447247525 - Ru 2.6808139034 -0.6268135255 1.0491515077 - N 3.2563830464 -2.5532275954 1.5027135434 - C 3.4490476757 -3.6669628938 1.8370067213 - S 3.7025486662 -5.2038677765 2.2394078258 - N 2.1955375549 -0.3650270770 3.0173819208 - C 1.6049936707 0.3098036981 3.7855301635 - S 0.8289774632 1.2452756100 4.8086474146 - N 3.3853640961 -0.9960228944 -0.8720138955 - C 2.6610011074 -1.5613188486 -1.8986641089 - H 1.5915143243 -1.7170221188 -1.6810559568 - C 3.2453301524 -1.9340252113 -3.1029040105 - H 2.6589980673 -2.4156892719 -3.8913029786 - C 4.6278759505 -1.7104040677 -3.2859858733 - C 5.3108087788 -2.0657932775 -4.5535542391 - O 6.4687902929 -1.8960108056 -4.8530811803 - H 10.0999394091 1.8836409660 2.4997876783 - O 4.4387949377 -2.6355643612 -5.4502144227 - C 5.3859781105 -1.1418894308 -2.2656271240 - H 6.4625500813 -0.9854422725 -2.3976463282 - C 4.7478203106 -0.7953695233 -1.0558453820 - C 5.4376024832 -0.2248315007 0.1002998824 - C 6.7974932647 0.1530791814 0.1052796969 - H 7.4226310419 0.0133029862 -0.7846209826 - C 7.3399526057 0.7040767770 1.2625106413 - C 8.7635758427 1.1048269295 1.2588255996 - O 9.5655997786 1.0448892034 0.3558301760 - O 9.1376353505 1.6165130959 2.4790228433 - C 6.5282331717 0.8715673047 2.4115537092 - H 6.9561129325 1.2952014265 3.3275244791 - C 5.2007233179 0.4774776840 2.3595740688 - H 4.5207036878 0.5633558687 3.2285882081 - N 4.6296913260 -0.0725021202 1.2253520131 - H 4.8874702054 -2.8845712381 -6.3088218514 - H -1.5910323092 5.6705894857 -1.2601791678 + O -4.4247387624 -0.5309572750 0.5697230862 + H -5.0183448733 -2.6944585590 1.3203736786 + C -3.6109170457 -1.3741775205 0.8680427212 + O -4.0237717839 -2.6214903530 1.2703514467 + C -2.1306370189 -1.2791406640 0.8535019283 + C -1.3120456446 -2.3978600881 1.1275197410 + H -1.7701653707 -3.3666124305 1.3548030036 + C 0.0688545253 -2.2437189267 1.1156801180 + H 0.7574075334 -3.0761272058 1.3486991675 + N 0.6738559410 -1.0371313768 0.8361136511 + C -0.1389885304 0.0574156107 0.5692682480 + C -1.5454296273 -0.0457404425 0.5761779393 + H -2.1704627231 0.8321461706 0.3801763635 + C 0.5913111673 1.2918018616 0.2805097546 + C -0.0299604321 2.4779270180 -0.1639273497 + H -1.1228367654 2.5372055901 -0.2444243606 + C 0.7663086277 3.5666879578 -0.5045075502 + C 0.1920272309 4.8496216484 -0.9668879613 + O -1.1836917368 4.8023669936 -0.9803620784 + O 0.7656701641 5.8524002130 -1.3220490954 + C 2.1762122923 3.4640311228 -0.4070263504 + H 2.8012745440 4.3073721391 -0.7188446821 + C 2.7340753851 2.2923512744 0.0769505212 + H 3.8188537022 2.1726101379 0.1961014861 + N 1.9703552650 1.1968447154 0.4447247525 + Ru 2.6808139034 -0.6268135255 1.0491515077 + N 3.2563830464 -2.5532275954 1.5027135434 + C 3.4490476757 -3.6669628938 1.8370067213 + S 3.7025486662 -5.2038677765 2.2394078258 + N 2.1955375549 -0.3650270770 3.0173819208 + C 1.6049936707 0.3098036981 3.7855301635 + S 0.8289774632 1.2452756100 4.8086474146 + N 3.3853640961 -0.9960228944 -0.8720138955 + C 2.6610011074 -1.5613188486 -1.8986641089 + H 1.5915143243 -1.7170221188 -1.6810559568 + C 3.2453301524 -1.9340252113 -3.1029040105 + H 2.6589980673 -2.4156892719 -3.8913029786 + C 4.6278759505 -1.7104040677 -3.2859858733 + C 5.3108087788 -2.0657932775 -4.5535542391 + O 6.4687902929 -1.8960108056 -4.8530811803 + H 10.0999394091 1.8836409660 2.4997876783 + O 4.4387949377 -2.6355643612 -5.4502144227 + C 5.3859781105 -1.1418894308 -2.2656271240 + H 6.4625500813 -0.9854422725 -2.3976463282 + C 4.7478203106 -0.7953695233 -1.0558453820 + C 5.4376024832 -0.2248315007 0.1002998824 + C 6.7974932647 0.1530791814 0.1052796969 + H 7.4226310419 0.0133029862 -0.7846209826 + C 7.3399526057 0.7040767770 1.2625106413 + C 8.7635758427 1.1048269295 1.2588255996 + O 9.5655997786 1.0448892034 0.3558301760 + O 9.1376353505 1.6165130959 2.4790228433 + C 6.5282331717 0.8715673047 2.4115537092 + H 6.9561129325 1.2952014265 3.3275244791 + C 5.2007233179 0.4774776840 2.3595740688 + H 4.5207036878 0.5633558687 3.2285882081 + N 4.6296913260 -0.0725021202 1.2253520131 + H 4.8874702054 -2.8845712381 -6.3088218514 + H -1.5910323092 5.6705894857 -1.2601791678 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N3_rp_dp_md - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &FREE_ENERGY - &METADYN - DO_HILLS T - LAGRANGE - NT_HILLS 10 - WW 1.0e-4 - TEMPERATURE 100. - TEMP_TOL 50 - &METAVAR - COLVAR 1 - LAMBDA 0.5 - MASS 10.0 - SCALE 0.03 - &END - &METAVAR - COLVAR 2 - LAMBDA 4.5 - MASS 2.0 - SCALE 0.03 - &END - &PRINT - &COLVAR - COMMON_ITERATION_LEVELS 3 - &EACH - MD 1 - &END - &END - &HILLS - COMMON_ITERATION_LEVELS 3 - &EACH - MD 1 - &END - &END - &END - &END METADYN - &END FREE_ENERGY - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP 1 - TEMPERATURE 300.0 - TEMP_TOL 50 - &THERMOSTAT - TYPE NOSE - &NOSE - LENGTH 6 - YOSHIDA 3 - TIMECON 1500 - MTS 2 - &END NOSE - &END THERMOSTAT - &PRINT - &ENERGY - &EACH - MD 10 - &END - ADD_LAST NUMERIC - &END - &END PRINT - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 10 - &END - &END - &RESTART - &EACH - MD 100 - &END - &END - &RESTART_HISTORY OFF - &END - &END -&END MOTION diff --git a/tests/SE/regtest-3-4/N3_rp_md.inp b/tests/SE/regtest-3-4/N3_rp_md.inp index 9cc5080d0a..bb59d9047d 100644 --- a/tests/SE/regtest-3-4/N3_rp_md.inp +++ b/tests/SE/regtest-3-4/N3_rp_md.inp @@ -1,41 +1,118 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT N3_rp_md + RUN_TYPE MD +&END GLOBAL + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS F + LAGRANGE + NT_HILLS 10 + TEMPERATURE 300. + TEMP_TOL 50 + WW 1.0e-4 + &METAVAR + COLVAR 1 + LAMBDA 2.5 + MASS 10.0 + SCALE 0.03 + &END METAVAR + &PRINT + &COLVAR + COMMON_ITERATION_LEVELS 3 + &EACH + MD 1 + &END EACH + &END COLVAR + &HILLS + COMMON_ITERATION_LEVELS 3 + &EACH + MD 1 + &END EACH + &END HILLS + &END PRINT + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE 300.0 + TEMP_TOL 50 + TIMESTEP 1 + &PRINT + &ENERGY + ADD_LAST NUMERIC + &EACH + MD 10 + &END EACH + &END ENERGY + &END PRINT + &THERMOSTAT + TYPE NOSE + &NOSE + LENGTH 6 + MTS 2 + TIMECON 1500 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &RESTART + &EACH + MD 100 + &END EACH + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY + &EACH + MD 10 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT &QS - METHOD PM6 EPS_DEFAULT 1.0E-10 + METHOD PM6 &SE ANALYTICAL_GRADIENTS T &COULOMB - CUTOFF [angstrom] 12.0 - RC_RANGE [bohr] 1.0 - &END + CUTOFF [angstrom] 12.0 + RC_RANGE [bohr] 1.0 + &END COULOMB &EXCHANGE - CUTOFF [angstrom] 4.9325 - RC_TAPER [angstrom] 12.0 - RC_RANGE [bohr] 1.0 - &END - &END + CUTOFF [angstrom] 4.9325 + RC_RANGE [bohr] 1.0 + RC_TAPER [angstrom] 12.0 + &END EXCHANGE + &END SE &END QS &SCF - &PRINT - &RESTART OFF - &END - &RESTART_HISTORY OFF - &END - &END - SCF_GUESS MOPAC EPS_SCF 1.0E-5 MAX_SCF 45 + SCF_GUESS MOPAC &OT - PRECONDITIONER FULL_SINGLE_INVERSE MINIMIZER DIIS N_DIIS 9 - &END + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - MAX_SCF 8 - EPS_SCF 1.0E-5 - &END + EPS_SCF 1.0E-5 + MAX_SCF 8 + &END OUTER_SCF + &PRINT + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE @@ -44,170 +121,95 @@ &END DFT &SUBSYS &CELL + ABC 16.0000 16.0000000 16.0000 PERIODIC NONE - ABC 16.0000 16.0000000 16.0000 &END CELL &COLVAR - &REACTION_PATH - LAMBDA 5.0 - STEP_SIZE 0.01 - RANGE -2.0 37.0 - VARIABLE T - FUNCTION 6.70208+3.8*sin(-0.131993*T+7.1788)+0.0678055*T - &MAP - RANGE 2 12 - RANGE 2 12 - GRID_SPACING 0.5 - GRID_SPACING 0.5 - &END - &COLVAR - &DISTANCE - ATOMS 26 32 - &END - &END - FUNCTION 7.34534+3.8*sin(-0.100683*T+5.23466)+0.0728908*T - &COLVAR - &DISTANCE - ATOMS 26 30 - &END - &END - &END - &END + &REACTION_PATH + FUNCTION 6.70208+3.8*sin(-0.131993*T+7.1788)+0.0678055*T + FUNCTION 7.34534+3.8*sin(-0.100683*T+5.23466)+0.0728908*T + LAMBDA 5.0 + RANGE -2.0 37.0 + STEP_SIZE 0.01 + VARIABLE T + &COLVAR + &DISTANCE + ATOMS 26 32 + &END DISTANCE + &END COLVAR + &COLVAR + &DISTANCE + ATOMS 26 30 + &END DISTANCE + &END COLVAR + &MAP + GRID_SPACING 0.5 + GRID_SPACING 0.5 + RANGE 2 12 + RANGE 2 12 + &END MAP + &END REACTION_PATH + &END COLVAR &COORD - O -4.4247387624 -0.5309572750 0.5697230862 - H -5.0183448733 -2.6944585590 1.3203736786 - C -3.6109170457 -1.3741775205 0.8680427212 - O -4.0237717839 -2.6214903530 1.2703514467 - C -2.1306370189 -1.2791406640 0.8535019283 - C -1.3120456446 -2.3978600881 1.1275197410 - H -1.7701653707 -3.3666124305 1.3548030036 - C 0.0688545253 -2.2437189267 1.1156801180 - H 0.7574075334 -3.0761272058 1.3486991675 - N 0.6738559410 -1.0371313768 0.8361136511 - C -0.1389885304 0.0574156107 0.5692682480 - C -1.5454296273 -0.0457404425 0.5761779393 - H -2.1704627231 0.8321461706 0.3801763635 - C 0.5913111673 1.2918018616 0.2805097546 - C -0.0299604321 2.4779270180 -0.1639273497 - H -1.1228367654 2.5372055901 -0.2444243606 - C 0.7663086277 3.5666879578 -0.5045075502 - C 0.1920272309 4.8496216484 -0.9668879613 - O -1.1836917368 4.8023669936 -0.9803620784 - O 0.7656701641 5.8524002130 -1.3220490954 - C 2.1762122923 3.4640311228 -0.4070263504 - H 2.8012745440 4.3073721391 -0.7188446821 - C 2.7340753851 2.2923512744 0.0769505212 - H 3.8188537022 2.1726101379 0.1961014861 - N 1.9703552650 1.1968447154 0.4447247525 - Ru 2.6808139034 -0.6268135255 1.0491515077 - N 3.2563830464 -2.5532275954 1.5027135434 - C 3.4490476757 -3.6669628938 1.8370067213 - S 3.7025486662 -5.2038677765 2.2394078258 - N 2.1955375549 -0.3650270770 3.0173819208 - C 1.6049936707 0.3098036981 3.7855301635 - S 0.8289774632 1.2452756100 4.8086474146 - N 3.3853640961 -0.9960228944 -0.8720138955 - C 2.6610011074 -1.5613188486 -1.8986641089 - H 1.5915143243 -1.7170221188 -1.6810559568 - C 3.2453301524 -1.9340252113 -3.1029040105 - H 2.6589980673 -2.4156892719 -3.8913029786 - C 4.6278759505 -1.7104040677 -3.2859858733 - C 5.3108087788 -2.0657932775 -4.5535542391 - O 6.4687902929 -1.8960108056 -4.8530811803 - H 10.0999394091 1.8836409660 2.4997876783 - O 4.4387949377 -2.6355643612 -5.4502144227 - C 5.3859781105 -1.1418894308 -2.2656271240 - H 6.4625500813 -0.9854422725 -2.3976463282 - C 4.7478203106 -0.7953695233 -1.0558453820 - C 5.4376024832 -0.2248315007 0.1002998824 - C 6.7974932647 0.1530791814 0.1052796969 - H 7.4226310419 0.0133029862 -0.7846209826 - C 7.3399526057 0.7040767770 1.2625106413 - C 8.7635758427 1.1048269295 1.2588255996 - O 9.5655997786 1.0448892034 0.3558301760 - O 9.1376353505 1.6165130959 2.4790228433 - C 6.5282331717 0.8715673047 2.4115537092 - H 6.9561129325 1.2952014265 3.3275244791 - C 5.2007233179 0.4774776840 2.3595740688 - H 4.5207036878 0.5633558687 3.2285882081 - N 4.6296913260 -0.0725021202 1.2253520131 - H 4.8874702054 -2.8845712381 -6.3088218514 - H -1.5910323092 5.6705894857 -1.2601791678 + O -4.4247387624 -0.5309572750 0.5697230862 + H -5.0183448733 -2.6944585590 1.3203736786 + C -3.6109170457 -1.3741775205 0.8680427212 + O -4.0237717839 -2.6214903530 1.2703514467 + C -2.1306370189 -1.2791406640 0.8535019283 + C -1.3120456446 -2.3978600881 1.1275197410 + H -1.7701653707 -3.3666124305 1.3548030036 + C 0.0688545253 -2.2437189267 1.1156801180 + H 0.7574075334 -3.0761272058 1.3486991675 + N 0.6738559410 -1.0371313768 0.8361136511 + C -0.1389885304 0.0574156107 0.5692682480 + C -1.5454296273 -0.0457404425 0.5761779393 + H -2.1704627231 0.8321461706 0.3801763635 + C 0.5913111673 1.2918018616 0.2805097546 + C -0.0299604321 2.4779270180 -0.1639273497 + H -1.1228367654 2.5372055901 -0.2444243606 + C 0.7663086277 3.5666879578 -0.5045075502 + C 0.1920272309 4.8496216484 -0.9668879613 + O -1.1836917368 4.8023669936 -0.9803620784 + O 0.7656701641 5.8524002130 -1.3220490954 + C 2.1762122923 3.4640311228 -0.4070263504 + H 2.8012745440 4.3073721391 -0.7188446821 + C 2.7340753851 2.2923512744 0.0769505212 + H 3.8188537022 2.1726101379 0.1961014861 + N 1.9703552650 1.1968447154 0.4447247525 + Ru 2.6808139034 -0.6268135255 1.0491515077 + N 3.2563830464 -2.5532275954 1.5027135434 + C 3.4490476757 -3.6669628938 1.8370067213 + S 3.7025486662 -5.2038677765 2.2394078258 + N 2.1955375549 -0.3650270770 3.0173819208 + C 1.6049936707 0.3098036981 3.7855301635 + S 0.8289774632 1.2452756100 4.8086474146 + N 3.3853640961 -0.9960228944 -0.8720138955 + C 2.6610011074 -1.5613188486 -1.8986641089 + H 1.5915143243 -1.7170221188 -1.6810559568 + C 3.2453301524 -1.9340252113 -3.1029040105 + H 2.6589980673 -2.4156892719 -3.8913029786 + C 4.6278759505 -1.7104040677 -3.2859858733 + C 5.3108087788 -2.0657932775 -4.5535542391 + O 6.4687902929 -1.8960108056 -4.8530811803 + H 10.0999394091 1.8836409660 2.4997876783 + O 4.4387949377 -2.6355643612 -5.4502144227 + C 5.3859781105 -1.1418894308 -2.2656271240 + H 6.4625500813 -0.9854422725 -2.3976463282 + C 4.7478203106 -0.7953695233 -1.0558453820 + C 5.4376024832 -0.2248315007 0.1002998824 + C 6.7974932647 0.1530791814 0.1052796969 + H 7.4226310419 0.0133029862 -0.7846209826 + C 7.3399526057 0.7040767770 1.2625106413 + C 8.7635758427 1.1048269295 1.2588255996 + O 9.5655997786 1.0448892034 0.3558301760 + O 9.1376353505 1.6165130959 2.4790228433 + C 6.5282331717 0.8715673047 2.4115537092 + H 6.9561129325 1.2952014265 3.3275244791 + C 5.2007233179 0.4774776840 2.3595740688 + H 4.5207036878 0.5633558687 3.2285882081 + N 4.6296913260 -0.0725021202 1.2253520131 + H 4.8874702054 -2.8845712381 -6.3088218514 + H -1.5910323092 5.6705894857 -1.2601791678 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT N3_rp_md - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &FREE_ENERGY - &METADYN - DO_HILLS F - LAGRANGE - NT_HILLS 10 - WW 1.0e-4 - TEMPERATURE 300. - TEMP_TOL 50 - &METAVAR - COLVAR 1 - LAMBDA 2.5 - MASS 10.0 - SCALE 0.03 - &END - &PRINT - &COLVAR - COMMON_ITERATION_LEVELS 3 - &EACH - MD 1 - &END - &END - &HILLS - COMMON_ITERATION_LEVELS 3 - &EACH - MD 1 - &END - &END - &END - &END METADYN - &END FREE_ENERGY - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP 1 - TEMPERATURE 300.0 - TEMP_TOL 50 - &THERMOSTAT - TYPE NOSE - &NOSE - LENGTH 6 - YOSHIDA 3 - TIMECON 1500 - MTS 2 - &END NOSE - &END THERMOSTAT - &PRINT - &ENERGY - &EACH - MD 10 - &END - ADD_LAST NUMERIC - &END - &END PRINT - &END MD - &PRINT - &TRAJECTORY - &EACH - MD 10 - &END - &END - &RESTART - &EACH - MD 100 - &END - &END - &RESTART_HISTORY OFF - &END - &END -&END MOTION diff --git a/tests/SE/regtest-3-4/SiO2_lr_quad.inp b/tests/SE/regtest-3-4/SiO2_lr_quad.inp index 78e5d932b8..758f4105a7 100644 --- a/tests/SE/regtest-3-4/SiO2_lr_quad.inp +++ b/tests/SE/regtest-3-4/SiO2_lr_quad.inp @@ -1,103 +1,106 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT SiO2_lr_quad + #RUN_TYPE DEBUG + RUN_TYPE ENERGY_FORCE +&END GLOBAL + +&DEBUG + DX 0.01 +&END DEBUG + +&MOTION + &GEO_OPT + MAX_ITER 1000 + MINIMIZER BFGS + &BFGS + &END BFGS + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT + &POISSON + &EWALD + ALPHA .5 + EWALD_TYPE ewald + GMAX 21 + &MULTIPOLES + MAX_MULTIPOLE_EXPANSION QUADRUPOLE + &END MULTIPOLES + &END EWALD + &END POISSON &QS METHOD MNDO &SE INTEGRAL_SCREENING KDSO-D PERIODIC EWALD &COULOMB - CUTOFF [angstrom] 8.0 - RC_RANGE [angstrom] 0.1 - &END - &SCREENING - RC_TAPER [angstrom] 6.0 - RC_RANGE [angstrom] 0.1 - &END + CUTOFF [angstrom] 8.0 + RC_RANGE [angstrom] 0.1 + &END COULOMB &LR_CORRECTION - CUTOFF [angstrom] 5.0 - RC_RANGE [angstrom] 0.1 - &END + CUTOFF [angstrom] 5.0 + RC_RANGE [angstrom] 0.1 + &END LR_CORRECTION &PRINT &EWALD_INFO - &END - &END - &END + &END EWALD_INFO + &END PRINT + &SCREENING + RC_RANGE [angstrom] 0.1 + RC_TAPER [angstrom] 6.0 + &END SCREENING + &END SE &END QS &SCF - MAX_SCF 30 EPS_SCF 1.0E-6 + MAX_SCF 30 SCF_GUESS ATOMIC &OT MINIMIZER CG PRECONDITIONER FULL_ALL - &END + &END OT &OUTER_SCF - MAX_SCF 6 EPS_SCF 1.0E-6 - &END + MAX_SCF 6 + &END OUTER_SCF &PRINT - &RESTART OFF - &END - &END + &RESTART OFF + &END RESTART + &END PRINT &END SCF - &POISSON - &EWALD - &MULTIPOLES - MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - EWALD_TYPE ewald - ALPHA .5 - GMAX 21 - &END EWALD - &END &END DFT - &SUBSYS - &CELL - ABC [angstrom] 4.91300 4.91300 5.40520 - ALPHA_BETA_GAMMA [deg] 90.00000 90.00000 120.00000 - &END CELL - &COORD -SCALED - SI1 0.47010 -0.00000 0.33333 - OX1 0.41360 0.26760 0.21410 - SI1 0.00000 0.47010 0.66667 - OX1 0.73240 0.14600 0.54743 - SI1 0.52990 0.52990 0.00000 - OX1 0.85400 0.58640 0.88077 - OX1 0.26760 0.41360 0.78590 - OX1 0.14600 0.73240 0.45257 - OX1 0.58640 0.85400 0.11923 - &END - &TOPOLOGY - CONNECTIVITY OFF - &END - &KIND OX1 - ELEMENT O - &END - &KIND SI1 - ELEMENT Si - &END - &END SUBSYS &PRINT &FORCES - &END - &END + &END FORCES + &END PRINT + &SUBSYS + &CELL + ABC [angstrom] 4.91300 4.91300 5.40520 + ALPHA_BETA_GAMMA [deg] 90.00000 90.00000 120.00000 + &END CELL + &COORD + SCALED + SI1 0.47010 -0.00000 0.33333 + OX1 0.41360 0.26760 0.21410 + SI1 0.00000 0.47010 0.66667 + OX1 0.73240 0.14600 0.54743 + SI1 0.52990 0.52990 0.00000 + OX1 0.85400 0.58640 0.88077 + OX1 0.26760 0.41360 0.78590 + OX1 0.14600 0.73240 0.45257 + OX1 0.58640 0.85400 0.11923 + &END COORD + &KIND OX1 + ELEMENT O + &END KIND + &KIND SI1 + ELEMENT Si + &END KIND + &TOPOLOGY + CONNECTIVITY OFF + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT SiO2_lr_quad - PRINT_LEVEL LOW - #RUN_TYPE DEBUG - RUN_TYPE ENERGY_FORCE -&END GLOBAL -&MOTION - &GEO_OPT - MINIMIZER BFGS - MAX_ITER 1000 - &BFGS - &END - &END -&END -&DEBUG - DX 0.01 -&END diff --git a/tests/SE/regtest-3-4/gly_noangvel.inp b/tests/SE/regtest-3-4/gly_noangvel.inp index 23075a1660..4f9f93abbf 100644 --- a/tests/SE/regtest-3-4/gly_noangvel.inp +++ b/tests/SE/regtest-3-4/gly_noangvel.inp @@ -1,43 +1,112 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT gly_noangvel RUN_TYPE MD - PRINT_LEVEL LOW &END GLOBAL + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS F + NT_HILLS 100 + WW 1.0e-3 + &METAVAR + COLVAR 1 + SCALE 0.1 + &END METAVAR + &METAVAR + COLVAR 2 + SCALE 0.1 + &END METAVAR + &METAVAR + COLVAR 3 + SCALE 0.1 + &END METAVAR + &PRINT + &COLVAR + COMMON_ITERATION_LEVELS 10 + &EACH + METADYNAMICS 1 + &END EACH + &END COLVAR + &HILLS + COMMON_ITERATION_LEVELS 10 + &EACH + METADYNAMICS 1 + &END EACH + &END HILLS + &END PRINT + &END METADYN + &END FREE_ENERGY + &MD + ANGVEL_TOL 1.0E-5 + ENSEMBLE NVT + STEPS 20 + TEMPERATURE 300 + TIMESTEP 0.25 + &THERMOSTAT + REGION GLOBAL + TYPE CSVR + &CSVR + TIMECON [fs] 1000. + &END CSVR + &END THERMOSTAT + &END MD + &PRINT + &RESTART + ADD_LAST NUMERIC + &EACH + GEO_OPT 10000 + MD 10000 + &END EACH + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY + ADD_LAST NUMERIC + &EACH + GEO_OPT 10 + MD 10 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - &END + &END SE &END QS &SCF - MAX_SCF 30 EPS_SCF 1.0E-7 + MAX_SCF 30 SCF_GUESS mopac &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.1 - &END + ALPHA 0.1 + METHOD DIRECT_P_MIXING + &END MIXING &OT MINIMIZER DIIS PRECONDITIONER NONE - &END + &END OT &OUTER_SCF EPS_SCF 1.0E-7 MAX_SCF 5 - &END + &END OUTER_SCF &PRINT &RESTART - &EACH - MD 0 - GEO_OPT 0 - &END ADD_LAST NUMERIC - &END + &EACH + GEO_OPT 0 + MD 0 + &END EACH + &END RESTART &RESTART_HISTORY OFF - &END - &END + &END RESTART_HISTORY + &END PRINT &END SCF &END DFT &SUBSYS @@ -45,112 +114,45 @@ ABC 30. 30. 30. PERIODIC NONE &END CELL + &COLVAR + &DISTANCE + ATOMS 5 9 + &END DISTANCE + &END COLVAR + &COLVAR + &DISTANCE + ATOMS 10 7 + &END DISTANCE + &END COLVAR + &COLVAR + &DISTANCE + ATOMS 8 4 + &END DISTANCE + &END COLVAR &COORD -H -3.8983049775245973E+00 1.3002283104033299E+00 2.0140176952455726E+00 -C -3.2470667678950580E+00 2.1456568325841858E+00 1.6988959721100318E+00 -C -4.0068494129211505E+00 3.4876133758629240E+00 1.7611501861634231E+00 -O -3.2191238514380931E+00 4.5179429028466007E+00 1.1423368903530997E+00 -H -3.1557992244744955E+00 4.3298494675075263E+00 1.7358082094443117E-01 -C -1.9240233073631130E+00 2.2009706601109844E+00 2.4881030688080350E+00 -O -1.0053284438323109E+00 3.0223278744169013E+00 1.7589716054835618E+00 -H -1.3678811849303769E+00 3.9560225801739595E+00 1.7128420383961833E+00 -O -2.9679375751825989E+00 1.8799745328465036E+00 3.2029388529939046E-01 -H -2.0419989146485626E+00 2.1841374286220754E+00 1.0408810313854576E-01 -H -4.9832280818544623E+00 3.4171118463818542E+00 1.2504876405574370E+00 -H -4.1493736441785574E+00 3.8539520768244206E+00 2.7930118791816452E+00 -H -2.0524814742585202E+00 2.5919097753650000E+00 3.5108311907716327E+00 -H -1.4189781394979690E+00 1.2163503360535519E+00 2.5250210235469726E+00 - &END - &TOPOLOGY - CONNECTIVITY OFF - &END - &COLVAR - &DISTANCE - ATOMS 5 9 - &END - &END - &COLVAR - &DISTANCE - ATOMS 10 7 - &END - &END - &COLVAR - &DISTANCE - ATOMS 8 4 - &END - &END + H -3.8983049775245973E+00 1.3002283104033299E+00 2.0140176952455726E+00 + C -3.2470667678950580E+00 2.1456568325841858E+00 1.6988959721100318E+00 + C -4.0068494129211505E+00 3.4876133758629240E+00 1.7611501861634231E+00 + O -3.2191238514380931E+00 4.5179429028466007E+00 1.1423368903530997E+00 + H -3.1557992244744955E+00 4.3298494675075263E+00 1.7358082094443117E-01 + C -1.9240233073631130E+00 2.2009706601109844E+00 2.4881030688080350E+00 + O -1.0053284438323109E+00 3.0223278744169013E+00 1.7589716054835618E+00 + H -1.3678811849303769E+00 3.9560225801739595E+00 1.7128420383961833E+00 + O -2.9679375751825989E+00 1.8799745328465036E+00 3.2029388529939046E-01 + H -2.0419989146485626E+00 2.1841374286220754E+00 1.0408810313854576E-01 + H -4.9832280818544623E+00 3.4171118463818542E+00 1.2504876405574370E+00 + H -4.1493736441785574E+00 3.8539520768244206E+00 2.7930118791816452E+00 + H -2.0524814742585202E+00 2.5919097753650000E+00 3.5108311907716327E+00 + H -1.4189781394979690E+00 1.2163503360535519E+00 2.5250210235469726E+00 + &END COORD &PRINT &KINDS BASIS_SET POTENTIAL &END KINDS &END PRINT + &TOPOLOGY + CONNECTIVITY OFF + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&MOTION - &PRINT - &TRAJECTORY - &EACH - GEO_OPT 10 - MD 10 - &END - ADD_LAST NUMERIC - &END - &RESTART - &EACH - GEO_OPT 10000 - MD 10000 - &END - ADD_LAST NUMERIC - &END - &RESTART_HISTORY OFF - &END - &END - &MD - ENSEMBLE NVT - STEPS 20 - TIMESTEP 0.25 - TEMPERATURE 300 - ANGVEL_TOL 1.0E-5 - &THERMOSTAT - REGION GLOBAL - TYPE CSVR - &CSVR - TIMECON [fs] 1000. - &END - &END - &END MD - &FREE_ENERGY - &METADYN - DO_HILLS F - NT_HILLS 100 - WW 1.0e-3 - &METAVAR - SCALE 0.1 - COLVAR 1 - &END METAVAR - &METAVAR - SCALE 0.1 - COLVAR 2 - &END METAVAR - &METAVAR - SCALE 0.1 - COLVAR 3 - &END METAVAR - &PRINT - &COLVAR - &EACH - METADYNAMICS 1 - &END - COMMON_ITERATION_LEVELS 10 - &END COLVAR - &HILLS - &EACH - METADYNAMICS 1 - &END - COMMON_ITERATION_LEVELS 10 - &END HILLS - &END - &END METADYN - &END FREE_ENERGY -&END MOTION diff --git a/tests/SE/regtest-4/4ring.inp b/tests/SE/regtest-4/4ring.inp index 6846284bba..2d5463bf12 100644 --- a/tests/SE/regtest-4/4ring.inp +++ b/tests/SE/regtest-4/4ring.inp @@ -1,3 +1,49 @@ +&GLOBAL + ECHO_INPUT + PRINT_LEVEL LOW + PROGRAM CP2K + PROJECT colvar + RUN_TYPE md +&END GLOBAL + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS T + NT_HILLS 1 + WW 5.0e-3 + &METAVAR + COLVAR 1 + SCALE 0.1 + &END METAVAR + &PRINT + &COLVAR + COMMON_ITERATION_LEVELS 10 + &EACH + METADYNAMICS 1 + &END EACH + &END COLVAR + &HILLS + COMMON_ITERATION_LEVELS 10 + &EACH + METADYNAMICS 1 + &END EACH + &END HILLS + &END PRINT + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300 + TIMESTEP 0.3 + &PRINT + &ENERGY + &END ENERGY + &END PRINT + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -7,8 +53,8 @@ &END SE &END QS &SCF - MAX_SCF 50 EPS_SCF 1.0E-5 + MAX_SCF 50 &OT ON MINIMIZER DIIS PRECONDITIONER NONE @@ -20,71 +66,25 @@ ABC 15.0 15.0 15.0 PERIODIC NONE &END CELL + &COLVAR + &RING_PUCKERING + ATOMS 1 2 3 4 + COORDINATE 0 + &END RING_PUCKERING + &END COLVAR &COORD -C 0.0000 1.0829 0.1339 -C 0.0000 -1.0829 0.1339 -C -1.0829 0.0000 -0.1339 -C 1.0829 0.0000 -0.1339 -H 0.0000 1.3984 1.1917 -H 0.0000 1.9863 -0.4993 -H 0.0000 -1.3984 1.1917 -H 0.0000 -1.9863 -0.4993 -H -1.3984 0.0000 -1.1917 -H -1.9863 0.0000 0.4993 -H 1.3984 0.0000 -1.1917 -H 1.9863 0.0000 0.4993 + C 0.0000 1.0829 0.1339 + C 0.0000 -1.0829 0.1339 + C -1.0829 0.0000 -0.1339 + C 1.0829 0.0000 -0.1339 + H 0.0000 1.3984 1.1917 + H 0.0000 1.9863 -0.4993 + H 0.0000 -1.3984 1.1917 + H 0.0000 -1.9863 -0.4993 + H -1.3984 0.0000 -1.1917 + H -1.9863 0.0000 0.4993 + H 1.3984 0.0000 -1.1917 + H 1.9863 0.0000 0.4993 &END COORD - - &COLVAR - &RING_PUCKERING - ATOMS 1 2 3 4 - COORDINATE 0 - &END RING_PUCKERING - &END COLVAR - &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 0.3 - TEMPERATURE 300 - &PRINT - &ENERGY - &END ENERGY - &END PRINT - &END MD - &FREE_ENERGY - &METADYN - DO_HILLS T - NT_HILLS 1 - WW 5.0e-3 - &METAVAR - SCALE 0.1 - COLVAR 1 - &END METAVAR - &PRINT - &COLVAR - &EACH - METADYNAMICS 1 - &END - COMMON_ITERATION_LEVELS 10 - &END COLVAR - &HILLS - &EACH - METADYNAMICS 1 - &END - COMMON_ITERATION_LEVELS 10 - &END HILLS - &END - &END METADYN - &END FREE_ENERGY -&END MOTION -&GLOBAL - PROJECT colvar - PRINT_LEVEL LOW - PROGRAM CP2K - RUN_TYPE md - ECHO_INPUT -&END GLOBAL diff --git a/tests/SE/regtest-4/4ring1.inp b/tests/SE/regtest-4/4ring1.inp index eb35d7b45a..76ad4b8cd1 100644 --- a/tests/SE/regtest-4/4ring1.inp +++ b/tests/SE/regtest-4/4ring1.inp @@ -1,3 +1,49 @@ +&GLOBAL + ECHO_INPUT + PRINT_LEVEL LOW + PROGRAM CP2K + PROJECT colvar + RUN_TYPE md +&END GLOBAL + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS T + NT_HILLS 1 + WW 5.0e-3 + &METAVAR + COLVAR 1 + SCALE 0.1 + &END METAVAR + &PRINT + &COLVAR + COMMON_ITERATION_LEVELS 10 + &EACH + METADYNAMICS 1 + &END EACH + &END COLVAR + &HILLS + COMMON_ITERATION_LEVELS 10 + &EACH + METADYNAMICS 1 + &END EACH + &END HILLS + &END PRINT + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300 + TIMESTEP 0.3 + &PRINT + &ENERGY + &END ENERGY + &END PRINT + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -21,71 +67,25 @@ ABC 15.0 15.0 15.0 PERIODIC NONE &END CELL + &COLVAR + &RING_PUCKERING + ATOMS 1 2 3 4 + COORDINATE 0 + &END RING_PUCKERING + &END COLVAR &COORD -C 0.0000 1.0829 0.1339 -C 0.0000 -1.0829 0.1339 -C -1.0829 0.0000 -0.1339 -C 1.0829 0.0000 -0.1339 -H 0.0000 1.3984 1.1917 -H 0.0000 1.9863 -0.4993 -H 0.0000 -1.3984 1.1917 -H 0.0000 -1.9863 -0.4993 -H -1.3984 0.0000 -1.1917 -H -1.9863 0.0000 0.4993 -H 1.3984 0.0000 -1.1917 -H 1.9863 0.0000 0.4993 + C 0.0000 1.0829 0.1339 + C 0.0000 -1.0829 0.1339 + C -1.0829 0.0000 -0.1339 + C 1.0829 0.0000 -0.1339 + H 0.0000 1.3984 1.1917 + H 0.0000 1.9863 -0.4993 + H 0.0000 -1.3984 1.1917 + H 0.0000 -1.9863 -0.4993 + H -1.3984 0.0000 -1.1917 + H -1.9863 0.0000 0.4993 + H 1.3984 0.0000 -1.1917 + H 1.9863 0.0000 0.4993 &END COORD - - &COLVAR - &RING_PUCKERING - ATOMS 1 2 3 4 - COORDINATE 0 - &END RING_PUCKERING - &END COLVAR - &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 0.3 - TEMPERATURE 300 - &PRINT - &ENERGY - &END ENERGY - &END PRINT - &END MD - &FREE_ENERGY - &METADYN - DO_HILLS T - NT_HILLS 1 - WW 5.0e-3 - &METAVAR - SCALE 0.1 - COLVAR 1 - &END METAVAR - &PRINT - &COLVAR - &EACH - METADYNAMICS 1 - &END - COMMON_ITERATION_LEVELS 10 - &END COLVAR - &HILLS - &EACH - METADYNAMICS 1 - &END - COMMON_ITERATION_LEVELS 10 - &END HILLS - &END - &END METADYN - &END FREE_ENERGY -&END MOTION -&GLOBAL - PROJECT colvar - PRINT_LEVEL LOW - PROGRAM CP2K - RUN_TYPE md - ECHO_INPUT -&END GLOBAL diff --git a/tests/SE/regtest-4/4ring2.inp b/tests/SE/regtest-4/4ring2.inp index b41cdff21f..7d7bf25dff 100644 --- a/tests/SE/regtest-4/4ring2.inp +++ b/tests/SE/regtest-4/4ring2.inp @@ -1,3 +1,49 @@ +&GLOBAL + ECHO_INPUT + PRINT_LEVEL LOW + PROGRAM CP2K + PROJECT colvar + RUN_TYPE md +&END GLOBAL + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS T + NT_HILLS 1 + WW 1.0e-3 + &METAVAR + COLVAR 1 + SCALE 0.1 + &END METAVAR + &PRINT + &COLVAR + COMMON_ITERATION_LEVELS 10 + &EACH + METADYNAMICS 1 + &END EACH + &END COLVAR + &HILLS + COMMON_ITERATION_LEVELS 10 + &EACH + METADYNAMICS 1 + &END EACH + &END HILLS + &END PRINT + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300 + TIMESTEP 0.3 + &PRINT + &ENERGY + &END ENERGY + &END PRINT + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -21,71 +67,25 @@ ABC 15.0 15.0 15.0 PERIODIC NONE &END CELL + &COLVAR + &RING_PUCKERING + ATOMS 1 2 3 4 + COORDINATE 2 + &END RING_PUCKERING + &END COLVAR &COORD -C 0.0000 1.0829 0.1339 -C 0.0000 -1.0829 0.1339 -C -1.0829 0.0000 -0.1339 -C 1.0829 0.0000 -0.1339 -H 0.0000 1.3984 1.1917 -H 0.0000 1.9863 -0.4993 -H 0.0000 -1.3984 1.1917 -H 0.0000 -1.9863 -0.4993 -H -1.3984 0.0000 -1.1917 -H -1.9863 0.0000 0.4993 -H 1.3984 0.0000 -1.1917 -H 1.9863 0.0000 0.4993 + C 0.0000 1.0829 0.1339 + C 0.0000 -1.0829 0.1339 + C -1.0829 0.0000 -0.1339 + C 1.0829 0.0000 -0.1339 + H 0.0000 1.3984 1.1917 + H 0.0000 1.9863 -0.4993 + H 0.0000 -1.3984 1.1917 + H 0.0000 -1.9863 -0.4993 + H -1.3984 0.0000 -1.1917 + H -1.9863 0.0000 0.4993 + H 1.3984 0.0000 -1.1917 + H 1.9863 0.0000 0.4993 &END COORD - - &COLVAR - &RING_PUCKERING - ATOMS 1 2 3 4 - COORDINATE 2 - &END RING_PUCKERING - &END COLVAR - &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 0.3 - TEMPERATURE 300 - &PRINT - &ENERGY - &END ENERGY - &END PRINT - &END MD - &FREE_ENERGY - &METADYN - DO_HILLS T - NT_HILLS 1 - WW 1.0e-3 - &METAVAR - SCALE 0.1 - COLVAR 1 - &END METAVAR - &PRINT - &COLVAR - &EACH - METADYNAMICS 1 - &END - COMMON_ITERATION_LEVELS 10 - &END COLVAR - &HILLS - &EACH - METADYNAMICS 1 - &END - COMMON_ITERATION_LEVELS 10 - &END HILLS - &END - &END METADYN - &END FREE_ENERGY -&END MOTION -&GLOBAL - PROJECT colvar - PRINT_LEVEL LOW - PROGRAM CP2K - RUN_TYPE md - ECHO_INPUT -&END GLOBAL diff --git a/tests/SE/regtest-4/5ring1.inp b/tests/SE/regtest-4/5ring1.inp index 347c3a1b67..646cfb4923 100644 --- a/tests/SE/regtest-4/5ring1.inp +++ b/tests/SE/regtest-4/5ring1.inp @@ -1,3 +1,49 @@ +&GLOBAL + ECHO_INPUT + PRINT_LEVEL LOW + PROGRAM CP2K + PROJECT colvar + RUN_TYPE md +&END GLOBAL + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS T + NT_HILLS 1 + WW 5.0e-3 + &METAVAR + COLVAR 1 + SCALE 0.1 + &END METAVAR + &PRINT + &COLVAR + COMMON_ITERATION_LEVELS 10 + &EACH + METADYNAMICS 1 + &END EACH + &END COLVAR + &HILLS + COMMON_ITERATION_LEVELS 10 + &EACH + METADYNAMICS 1 + &END EACH + &END HILLS + &END PRINT + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300 + TIMESTEP 0.3 + &PRINT + &ENERGY + &END ENERGY + &END PRINT + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -21,74 +67,28 @@ ABC 15.0 15.0 15.0 PERIODIC NONE &END CELL + &COLVAR + &RING_PUCKERING + ATOMS 3 4 5 1 2 + COORDINATE 0 + &END RING_PUCKERING + &END COLVAR &COORD -C 0.8190 -0.9550 0.2598 -C -0.0569 1.2899 0.1354 -C -1.2696 0.3179 0.0078 -C -0.6594 -1.1058 -0.1514 -C 1.1776 0.4494 -0.2521 -H 0.0447 1.6311 1.1819 -H -0.1676 2.1961 -0.4840 -H -1.9085 0.5740 -0.8546 -H -1.9140 0.3795 0.9017 -H -0.7123 -1.4222 -1.2097 -H -1.1952 -1.8702 0.4367 -H 1.4661 -1.7529 -0.1439 -H 0.9110 -0.9823 1.3629 -H 1.2916 0.4233 -1.3531 -H 2.1199 0.8453 0.1649 + C 0.8190 -0.9550 0.2598 + C -0.0569 1.2899 0.1354 + C -1.2696 0.3179 0.0078 + C -0.6594 -1.1058 -0.1514 + C 1.1776 0.4494 -0.2521 + H 0.0447 1.6311 1.1819 + H -0.1676 2.1961 -0.4840 + H -1.9085 0.5740 -0.8546 + H -1.9140 0.3795 0.9017 + H -0.7123 -1.4222 -1.2097 + H -1.1952 -1.8702 0.4367 + H 1.4661 -1.7529 -0.1439 + H 0.9110 -0.9823 1.3629 + H 1.2916 0.4233 -1.3531 + H 2.1199 0.8453 0.1649 &END COORD - - &COLVAR - &RING_PUCKERING - ATOMS 3 4 5 1 2 - COORDINATE 0 - &END RING_PUCKERING - &END COLVAR - &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 0.3 - TEMPERATURE 300 - &PRINT - &ENERGY - &END ENERGY - &END PRINT - &END MD - &FREE_ENERGY - &METADYN - DO_HILLS T - NT_HILLS 1 - WW 5.0e-3 - &METAVAR - SCALE 0.1 - COLVAR 1 - &END METAVAR - &PRINT - &COLVAR - &EACH - METADYNAMICS 1 - &END - COMMON_ITERATION_LEVELS 10 - &END COLVAR - &HILLS - &EACH - METADYNAMICS 1 - &END - COMMON_ITERATION_LEVELS 10 - &END HILLS - &END - &END METADYN - &END FREE_ENERGY -&END MOTION -&GLOBAL - PROJECT colvar - PRINT_LEVEL LOW - PROGRAM CP2K - RUN_TYPE md - ECHO_INPUT -&END GLOBAL diff --git a/tests/SE/regtest-4/5ring2.inp b/tests/SE/regtest-4/5ring2.inp index 615d80f9f8..22755c5b15 100644 --- a/tests/SE/regtest-4/5ring2.inp +++ b/tests/SE/regtest-4/5ring2.inp @@ -1,3 +1,49 @@ +&GLOBAL + ECHO_INPUT + PRINT_LEVEL LOW + PROGRAM CP2K + PROJECT colvar + RUN_TYPE md +&END GLOBAL + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS T + NT_HILLS 1 + WW 5.0e-3 + &METAVAR + COLVAR 1 + SCALE 0.1 + &END METAVAR + &PRINT + &COLVAR + COMMON_ITERATION_LEVELS 10 + &EACH + METADYNAMICS 1 + &END EACH + &END COLVAR + &HILLS + COMMON_ITERATION_LEVELS 10 + &EACH + METADYNAMICS 1 + &END EACH + &END HILLS + &END PRINT + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300 + TIMESTEP 0.3 + &PRINT + &ENERGY + &END ENERGY + &END PRINT + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -21,74 +67,28 @@ ABC 15.0 15.0 15.0 PERIODIC NONE &END CELL + &COLVAR + &RING_PUCKERING + ATOMS 3 4 5 1 2 + COORDINATE 2 + &END RING_PUCKERING + &END COLVAR &COORD -C 0.8190 -0.9550 0.2598 -C -0.0569 1.2899 0.1354 -C -1.2696 0.3179 0.0078 -C -0.6594 -1.1058 -0.1514 -C 1.1776 0.4494 -0.2521 -H 0.0447 1.6311 1.1819 -H -0.1676 2.1961 -0.4840 -H -1.9085 0.5740 -0.8546 -H -1.9140 0.3795 0.9017 -H -0.7123 -1.4222 -1.2097 -H -1.1952 -1.8702 0.4367 -H 1.4661 -1.7529 -0.1439 -H 0.9110 -0.9823 1.3629 -H 1.2916 0.4233 -1.3531 -H 2.1199 0.8453 0.1649 + C 0.8190 -0.9550 0.2598 + C -0.0569 1.2899 0.1354 + C -1.2696 0.3179 0.0078 + C -0.6594 -1.1058 -0.1514 + C 1.1776 0.4494 -0.2521 + H 0.0447 1.6311 1.1819 + H -0.1676 2.1961 -0.4840 + H -1.9085 0.5740 -0.8546 + H -1.9140 0.3795 0.9017 + H -0.7123 -1.4222 -1.2097 + H -1.1952 -1.8702 0.4367 + H 1.4661 -1.7529 -0.1439 + H 0.9110 -0.9823 1.3629 + H 1.2916 0.4233 -1.3531 + H 2.1199 0.8453 0.1649 &END COORD - - &COLVAR - &RING_PUCKERING - ATOMS 3 4 5 1 2 - COORDINATE 2 - &END RING_PUCKERING - &END COLVAR - &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 0.3 - TEMPERATURE 300 - &PRINT - &ENERGY - &END ENERGY - &END PRINT - &END MD - &FREE_ENERGY - &METADYN - DO_HILLS T - NT_HILLS 1 - WW 5.0e-3 - &METAVAR - SCALE 0.1 - COLVAR 1 - &END METAVAR - &PRINT - &COLVAR - &EACH - METADYNAMICS 1 - &END - COMMON_ITERATION_LEVELS 10 - &END COLVAR - &HILLS - &EACH - METADYNAMICS 1 - &END - COMMON_ITERATION_LEVELS 10 - &END HILLS - &END - &END METADYN - &END FREE_ENERGY -&END MOTION -&GLOBAL - PROJECT colvar - PRINT_LEVEL LOW - PROGRAM CP2K - RUN_TYPE md - ECHO_INPUT -&END GLOBAL diff --git a/tests/SE/regtest-4/5ring3.inp b/tests/SE/regtest-4/5ring3.inp index 2f14eb7c96..18bfa16ed7 100644 --- a/tests/SE/regtest-4/5ring3.inp +++ b/tests/SE/regtest-4/5ring3.inp @@ -1,3 +1,49 @@ +&GLOBAL + ECHO_INPUT + PRINT_LEVEL LOW + PROGRAM CP2K + PROJECT colvar + RUN_TYPE md +&END GLOBAL + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS T + NT_HILLS 1 + WW 5.0e-3 + &METAVAR + COLVAR 1 + SCALE 0.1 + &END METAVAR + &PRINT + &COLVAR + COMMON_ITERATION_LEVELS 10 + &EACH + METADYNAMICS 1 + &END EACH + &END COLVAR + &HILLS + COMMON_ITERATION_LEVELS 10 + &EACH + METADYNAMICS 1 + &END EACH + &END HILLS + &END PRINT + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300 + TIMESTEP 0.3 + &PRINT + &ENERGY + &END ENERGY + &END PRINT + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -21,74 +67,28 @@ ABC 15.0 15.0 15.0 PERIODIC NONE &END CELL + &COLVAR + &RING_PUCKERING + ATOMS 3 4 5 1 2 + COORDINATE -2 + &END RING_PUCKERING + &END COLVAR &COORD -C 0.8190 -0.9550 0.2598 -C -0.0569 1.2899 0.1354 -C -1.2696 0.3179 0.0078 -C -0.6594 -1.1058 -0.1514 -C 1.1776 0.4494 -0.2521 -H 0.0447 1.6311 1.1819 -H -0.1676 2.1961 -0.4840 -H -1.9085 0.5740 -0.8546 -H -1.9140 0.3795 0.9017 -H -0.7123 -1.4222 -1.2097 -H -1.1952 -1.8702 0.4367 -H 1.4661 -1.7529 -0.1439 -H 0.9110 -0.9823 1.3629 -H 1.2916 0.4233 -1.3531 -H 2.1199 0.8453 0.1649 + C 0.8190 -0.9550 0.2598 + C -0.0569 1.2899 0.1354 + C -1.2696 0.3179 0.0078 + C -0.6594 -1.1058 -0.1514 + C 1.1776 0.4494 -0.2521 + H 0.0447 1.6311 1.1819 + H -0.1676 2.1961 -0.4840 + H -1.9085 0.5740 -0.8546 + H -1.9140 0.3795 0.9017 + H -0.7123 -1.4222 -1.2097 + H -1.1952 -1.8702 0.4367 + H 1.4661 -1.7529 -0.1439 + H 0.9110 -0.9823 1.3629 + H 1.2916 0.4233 -1.3531 + H 2.1199 0.8453 0.1649 &END COORD - - &COLVAR - &RING_PUCKERING - ATOMS 3 4 5 1 2 - COORDINATE -2 - &END RING_PUCKERING - &END COLVAR - &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 0.3 - TEMPERATURE 300 - &PRINT - &ENERGY - &END ENERGY - &END PRINT - &END MD - &FREE_ENERGY - &METADYN - DO_HILLS T - NT_HILLS 1 - WW 5.0e-3 - &METAVAR - SCALE 0.1 - COLVAR 1 - &END METAVAR - &PRINT - &COLVAR - &EACH - METADYNAMICS 1 - &END - COMMON_ITERATION_LEVELS 10 - &END COLVAR - &HILLS - &EACH - METADYNAMICS 1 - &END - COMMON_ITERATION_LEVELS 10 - &END HILLS - &END - &END METADYN - &END FREE_ENERGY -&END MOTION -&GLOBAL - PROJECT colvar - PRINT_LEVEL LOW - PROGRAM CP2K - RUN_TYPE md - ECHO_INPUT -&END GLOBAL diff --git a/tests/SE/regtest-4/6ring1.inp b/tests/SE/regtest-4/6ring1.inp index ba3e634732..b9edf46dbc 100644 --- a/tests/SE/regtest-4/6ring1.inp +++ b/tests/SE/regtest-4/6ring1.inp @@ -1,3 +1,49 @@ +&GLOBAL + ECHO_INPUT + PRINT_LEVEL LOW + PROGRAM CP2K + PROJECT colvar + RUN_TYPE md +&END GLOBAL + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS T + NT_HILLS 1 + WW 5.0e-3 + &METAVAR + COLVAR 1 + SCALE 0.1 + &END METAVAR + &PRINT + &COLVAR + COMMON_ITERATION_LEVELS 10 + &EACH + METADYNAMICS 1 + &END EACH + &END COLVAR + &HILLS + COMMON_ITERATION_LEVELS 10 + &EACH + METADYNAMICS 1 + &END EACH + &END HILLS + &END PRINT + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300 + TIMESTEP 0.3 + &PRINT + &ENERGY + &END ENERGY + &END PRINT + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -21,77 +67,31 @@ ABC 15.0 15.0 15.0 PERIODIC NONE &END CELL + &COLVAR + &RING_PUCKERING + ATOMS 1 2 3 4 5 6 + COORDINATE 0 + &END RING_PUCKERING + &END COLVAR &COORD -C 0.0000 -1.4676 0.2307 -C -1.2710 0.7338 0.2307 -C 1.2710 0.7338 0.2307 -C 0.0000 1.4676 -0.2307 -C -1.2710 -0.7338 -0.2307 -C 1.2710 -0.7338 -0.2307 -H 0.0000 -1.5309 1.3377 -H -1.3258 0.7654 1.3377 -H 1.3258 0.7654 1.3377 -H 0.0000 1.5309 -1.3377 -H -1.3258 -0.7654 -1.3377 -H 1.3258 -0.7654 -1.3377 -H 0.0000 -2.5085 -0.1424 -H -2.1724 1.2543 -0.1424 -H 2.1724 1.2543 -0.1424 -H 0.0000 2.5085 0.1424 -H -2.1724 -1.2543 0.1424 -H 2.1724 -1.2543 0.1424 + C 0.0000 -1.4676 0.2307 + C -1.2710 0.7338 0.2307 + C 1.2710 0.7338 0.2307 + C 0.0000 1.4676 -0.2307 + C -1.2710 -0.7338 -0.2307 + C 1.2710 -0.7338 -0.2307 + H 0.0000 -1.5309 1.3377 + H -1.3258 0.7654 1.3377 + H 1.3258 0.7654 1.3377 + H 0.0000 1.5309 -1.3377 + H -1.3258 -0.7654 -1.3377 + H 1.3258 -0.7654 -1.3377 + H 0.0000 -2.5085 -0.1424 + H -2.1724 1.2543 -0.1424 + H 2.1724 1.2543 -0.1424 + H 0.0000 2.5085 0.1424 + H -2.1724 -1.2543 0.1424 + H 2.1724 -1.2543 0.1424 &END COORD - - &COLVAR - &RING_PUCKERING - ATOMS 1 2 3 4 5 6 - COORDINATE 0 - &END RING_PUCKERING - &END COLVAR - &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 0.3 - TEMPERATURE 300 - &PRINT - &ENERGY - &END ENERGY - &END PRINT - &END MD - &FREE_ENERGY - &METADYN - DO_HILLS T - NT_HILLS 1 - WW 5.0e-3 - &METAVAR - SCALE 0.1 - COLVAR 1 - &END METAVAR - &PRINT - &COLVAR - &EACH - METADYNAMICS 1 - &END - COMMON_ITERATION_LEVELS 10 - &END COLVAR - &HILLS - &EACH - METADYNAMICS 1 - &END - COMMON_ITERATION_LEVELS 10 - &END HILLS - &END - &END METADYN - &END FREE_ENERGY -&END MOTION -&GLOBAL - PROJECT colvar - PRINT_LEVEL LOW - PROGRAM CP2K - RUN_TYPE md - ECHO_INPUT -&END GLOBAL diff --git a/tests/SE/regtest-4/6ring2.inp b/tests/SE/regtest-4/6ring2.inp index 654295d56d..60bc5c9479 100644 --- a/tests/SE/regtest-4/6ring2.inp +++ b/tests/SE/regtest-4/6ring2.inp @@ -1,3 +1,53 @@ +&GLOBAL + ECHO_INPUT + PRINT_LEVEL LOW + PROGRAM CP2K + PROJECT colvar + RUN_TYPE md +&END GLOBAL + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS T + NT_HILLS 1 + WW 5.0e-3 + &METAVAR + COLVAR 1 + SCALE 0.1 + &END METAVAR + &METAVAR + COLVAR 2 + SCALE 0.1 + &END METAVAR + &PRINT + &COLVAR + COMMON_ITERATION_LEVELS 10 + &EACH + METADYNAMICS 1 + &END EACH + &END COLVAR + &HILLS + COMMON_ITERATION_LEVELS 10 + &EACH + METADYNAMICS 1 + &END EACH + &END HILLS + &END PRINT + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300 + TIMESTEP 0.3 + &PRINT + &ENERGY + &END ENERGY + &END PRINT + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -21,87 +71,37 @@ ABC 15.0 15.0 15.0 PERIODIC NONE &END CELL + &COLVAR + &RING_PUCKERING + ATOMS 1 2 3 4 5 6 + COORDINATE 2 + &END RING_PUCKERING + &END COLVAR + &COLVAR + &RING_PUCKERING + ATOMS 1 2 3 4 5 6 + COORDINATE -2 + &END RING_PUCKERING + &END COLVAR &COORD -C 0.0000 -1.4676 0.2307 -C -1.2710 0.7338 0.2307 -C 1.2710 0.7338 0.2307 -C 0.0000 1.4676 -0.2307 -C -1.2710 -0.7338 -0.2307 -C 1.2710 -0.7338 -0.2307 -H 0.0000 -1.5309 1.3377 -H -1.3258 0.7654 1.3377 -H 1.3258 0.7654 1.3377 -H 0.0000 1.5309 -1.3377 -H -1.3258 -0.7654 -1.3377 -H 1.3258 -0.7654 -1.3377 -H 0.0000 -2.5085 -0.1424 -H -2.1724 1.2543 -0.1424 -H 2.1724 1.2543 -0.1424 -H 0.0000 2.5085 0.1424 -H -2.1724 -1.2543 0.1424 -H 2.1724 -1.2543 0.1424 + C 0.0000 -1.4676 0.2307 + C -1.2710 0.7338 0.2307 + C 1.2710 0.7338 0.2307 + C 0.0000 1.4676 -0.2307 + C -1.2710 -0.7338 -0.2307 + C 1.2710 -0.7338 -0.2307 + H 0.0000 -1.5309 1.3377 + H -1.3258 0.7654 1.3377 + H 1.3258 0.7654 1.3377 + H 0.0000 1.5309 -1.3377 + H -1.3258 -0.7654 -1.3377 + H 1.3258 -0.7654 -1.3377 + H 0.0000 -2.5085 -0.1424 + H -2.1724 1.2543 -0.1424 + H 2.1724 1.2543 -0.1424 + H 0.0000 2.5085 0.1424 + H -2.1724 -1.2543 0.1424 + H 2.1724 -1.2543 0.1424 &END COORD - - &COLVAR - &RING_PUCKERING - ATOMS 1 2 3 4 5 6 - COORDINATE 2 - &END RING_PUCKERING - &END COLVAR - &COLVAR - &RING_PUCKERING - ATOMS 1 2 3 4 5 6 - COORDINATE -2 - &END RING_PUCKERING - &END COLVAR - &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 0.3 - TEMPERATURE 300 - &PRINT - &ENERGY - &END ENERGY - &END PRINT - &END MD - &FREE_ENERGY - &METADYN - DO_HILLS T - NT_HILLS 1 - WW 5.0e-3 - &METAVAR - SCALE 0.1 - COLVAR 1 - &END METAVAR - &METAVAR - SCALE 0.1 - COLVAR 2 - &END METAVAR - &PRINT - &COLVAR - &EACH - METADYNAMICS 1 - &END - COMMON_ITERATION_LEVELS 10 - &END COLVAR - &HILLS - &EACH - METADYNAMICS 1 - &END - COMMON_ITERATION_LEVELS 10 - &END HILLS - &END - &END METADYN - &END FREE_ENERGY -&END MOTION -&GLOBAL - PROJECT colvar - PRINT_LEVEL LOW - PROGRAM CP2K - RUN_TYPE md - ECHO_INPUT -&END GLOBAL diff --git a/tests/SE/regtest-4/6ring3.inp b/tests/SE/regtest-4/6ring3.inp index dbf657d149..7e85cae20a 100644 --- a/tests/SE/regtest-4/6ring3.inp +++ b/tests/SE/regtest-4/6ring3.inp @@ -1,3 +1,49 @@ +&GLOBAL + ECHO_INPUT + PRINT_LEVEL LOW + PROGRAM CP2K + PROJECT colvar + RUN_TYPE md +&END GLOBAL + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS T + NT_HILLS 1 + WW 5.0e-3 + &METAVAR + COLVAR 1 + SCALE 0.1 + &END METAVAR + &PRINT + &COLVAR + COMMON_ITERATION_LEVELS 10 + &EACH + METADYNAMICS 1 + &END EACH + &END COLVAR + &HILLS + COMMON_ITERATION_LEVELS 10 + &EACH + METADYNAMICS 1 + &END EACH + &END HILLS + &END PRINT + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300 + TIMESTEP 0.3 + &PRINT + &ENERGY + &END ENERGY + &END PRINT + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -21,77 +67,31 @@ ABC 15.0 15.0 15.0 PERIODIC NONE &END CELL + &COLVAR + &RING_PUCKERING + ATOMS 1 2 3 4 5 6 + COORDINATE 3 + &END RING_PUCKERING + &END COLVAR &COORD -C 0.0000 -1.4676 0.2307 -C -1.2710 0.7338 0.2307 -C 1.2710 0.7338 0.2307 -C 0.0000 1.4676 -0.2307 -C -1.2710 -0.7338 -0.2307 -C 1.2710 -0.7338 -0.2307 -H 0.0000 -1.5309 1.3377 -H -1.3258 0.7654 1.3377 -H 1.3258 0.7654 1.3377 -H 0.0000 1.5309 -1.3377 -H -1.3258 -0.7654 -1.3377 -H 1.3258 -0.7654 -1.3377 -H 0.0000 -2.5085 -0.1424 -H -2.1724 1.2543 -0.1424 -H 2.1724 1.2543 -0.1424 -H 0.0000 2.5085 0.1424 -H -2.1724 -1.2543 0.1424 -H 2.1724 -1.2543 0.1424 + C 0.0000 -1.4676 0.2307 + C -1.2710 0.7338 0.2307 + C 1.2710 0.7338 0.2307 + C 0.0000 1.4676 -0.2307 + C -1.2710 -0.7338 -0.2307 + C 1.2710 -0.7338 -0.2307 + H 0.0000 -1.5309 1.3377 + H -1.3258 0.7654 1.3377 + H 1.3258 0.7654 1.3377 + H 0.0000 1.5309 -1.3377 + H -1.3258 -0.7654 -1.3377 + H 1.3258 -0.7654 -1.3377 + H 0.0000 -2.5085 -0.1424 + H -2.1724 1.2543 -0.1424 + H 2.1724 1.2543 -0.1424 + H 0.0000 2.5085 0.1424 + H -2.1724 -1.2543 0.1424 + H 2.1724 -1.2543 0.1424 &END COORD - - &COLVAR - &RING_PUCKERING - ATOMS 1 2 3 4 5 6 - COORDINATE 3 - &END RING_PUCKERING - &END COLVAR - &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 0.3 - TEMPERATURE 300 - &PRINT - &ENERGY - &END ENERGY - &END PRINT - &END MD - &FREE_ENERGY - &METADYN - DO_HILLS T - NT_HILLS 1 - WW 5.0e-3 - &METAVAR - SCALE 0.1 - COLVAR 1 - &END METAVAR - &PRINT - &COLVAR - &EACH - METADYNAMICS 1 - &END - COMMON_ITERATION_LEVELS 10 - &END COLVAR - &HILLS - &EACH - METADYNAMICS 1 - &END - COMMON_ITERATION_LEVELS 10 - &END HILLS - &END - &END METADYN - &END FREE_ENERGY -&END MOTION -&GLOBAL - PROJECT colvar - PRINT_LEVEL LOW - PROGRAM CP2K - RUN_TYPE md - ECHO_INPUT -&END GLOBAL diff --git a/tests/SE/regtest-4/6ring4.inp b/tests/SE/regtest-4/6ring4.inp index 72d6bd8e2b..32a2e7de8d 100644 --- a/tests/SE/regtest-4/6ring4.inp +++ b/tests/SE/regtest-4/6ring4.inp @@ -1,3 +1,49 @@ +&GLOBAL + ECHO_INPUT + PRINT_LEVEL LOW + PROGRAM CP2K + PROJECT colvar + RUN_TYPE md +&END GLOBAL + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS T + NT_HILLS 1 + WW 5.0e-3 + &METAVAR + COLVAR 1 + SCALE 0.1 + &END METAVAR + &PRINT + &COLVAR + COMMON_ITERATION_LEVELS 10 + &EACH + METADYNAMICS 1 + &END EACH + &END COLVAR + &HILLS + COMMON_ITERATION_LEVELS 10 + &EACH + METADYNAMICS 1 + &END EACH + &END HILLS + &END PRINT + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300 + TIMESTEP 0.3 + &PRINT + &ENERGY + &END ENERGY + &END PRINT + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -21,94 +67,47 @@ ABC 15.0 15.0 15.0 PERIODIC NONE &END CELL - &COORD -C 0.0000 -1.4676 0.2307 -C -1.2710 0.7338 0.2307 -C 1.2710 0.7338 0.2307 -C 0.0000 1.4676 -0.2307 -C -1.2710 -0.7338 -0.2307 -C 1.2710 -0.7338 -0.2307 -H 0.0000 -1.5309 1.3377 -H -1.3258 0.7654 1.3377 -H 1.3258 0.7654 1.3377 -H 0.0000 1.5309 -1.3377 -H -1.3258 -0.7654 -1.3377 -H 1.3258 -0.7654 -1.3377 -H 0.0000 -2.5085 -0.1424 -H -2.1724 1.2543 -0.1424 -H 2.1724 1.2543 -0.1424 -H 0.0000 2.5085 0.1424 -H -2.1724 -1.2543 0.1424 -H 2.1724 -1.2543 0.1424 - &END COORD - -# Cramer Pople Theta Parameter + # Cramer Pople Theta Parameter &COLVAR &COMBINE_COLVAR - &COLVAR - &RING_PUCKERING - ATOMS 1 2 3 4 5 6 - COORDINATE 2 - &END RING_PUCKERING - &END COLVAR - &COLVAR - &RING_PUCKERING - ATOMS 1 2 3 4 5 6 - COORDINATE 3 - &END RING_PUCKERING - &END COLVAR + ERROR_LIMIT 1.0E-9 FUNCTION ATAN(CV1/CV2)*P PARAMETERS P VALUES 1.0 VARIABLES CV1 CV2 - ERROR_LIMIT 1.0E-9 - &END - &END - - + &COLVAR + &RING_PUCKERING + ATOMS 1 2 3 4 5 6 + COORDINATE 2 + &END RING_PUCKERING + &END COLVAR + &COLVAR + &RING_PUCKERING + ATOMS 1 2 3 4 5 6 + COORDINATE 3 + &END RING_PUCKERING + &END COLVAR + &END COMBINE_COLVAR + &END COLVAR + &COORD + C 0.0000 -1.4676 0.2307 + C -1.2710 0.7338 0.2307 + C 1.2710 0.7338 0.2307 + C 0.0000 1.4676 -0.2307 + C -1.2710 -0.7338 -0.2307 + C 1.2710 -0.7338 -0.2307 + H 0.0000 -1.5309 1.3377 + H -1.3258 0.7654 1.3377 + H 1.3258 0.7654 1.3377 + H 0.0000 1.5309 -1.3377 + H -1.3258 -0.7654 -1.3377 + H 1.3258 -0.7654 -1.3377 + H 0.0000 -2.5085 -0.1424 + H -2.1724 1.2543 -0.1424 + H 2.1724 1.2543 -0.1424 + H 0.0000 2.5085 0.1424 + H -2.1724 -1.2543 0.1424 + H 2.1724 -1.2543 0.1424 + &END COORD &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 0.3 - TEMPERATURE 300 - &PRINT - &ENERGY - &END ENERGY - &END PRINT - &END MD - &FREE_ENERGY - &METADYN - DO_HILLS T - NT_HILLS 1 - WW 5.0e-3 - &METAVAR - SCALE 0.1 - COLVAR 1 - &END METAVAR - &PRINT - &COLVAR - &EACH - METADYNAMICS 1 - &END - COMMON_ITERATION_LEVELS 10 - &END COLVAR - &HILLS - &EACH - METADYNAMICS 1 - &END - COMMON_ITERATION_LEVELS 10 - &END HILLS - &END - &END METADYN - &END FREE_ENERGY -&END MOTION -&GLOBAL - PROJECT colvar - PRINT_LEVEL LOW - PROGRAM CP2K - RUN_TYPE md - ECHO_INPUT -&END GLOBAL diff --git a/tests/SE/regtest-4/6ring5.inp b/tests/SE/regtest-4/6ring5.inp index c2446304a1..9aa06df204 100644 --- a/tests/SE/regtest-4/6ring5.inp +++ b/tests/SE/regtest-4/6ring5.inp @@ -1,3 +1,57 @@ +&GLOBAL + ECHO_INPUT + PRINT_LEVEL LOW + PROGRAM CP2K + PROJECT colvar + RUN_TYPE md +&END GLOBAL + +&MOTION + &FREE_ENERGY + &METADYN + DO_HILLS T + NT_HILLS 1 + WW 5.0e-3 + &METAVAR + COLVAR 1 + SCALE 0.1 + &END METAVAR + &METAVAR + COLVAR 2 + SCALE 0.1 + &END METAVAR + &METAVAR + COLVAR 3 + SCALE 0.1 + &END METAVAR + &PRINT + &COLVAR + COMMON_ITERATION_LEVELS 10 + &EACH + METADYNAMICS 1 + &END EACH + &END COLVAR + &HILLS + COMMON_ITERATION_LEVELS 10 + &EACH + METADYNAMICS 1 + &END EACH + &END HILLS + &END PRINT + &END METADYN + &END FREE_ENERGY + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300 + TIMESTEP 0.3 + &PRINT + &ENERGY + &END ENERGY + &END PRINT + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -21,126 +75,69 @@ ABC 15.0 15.0 15.0 PERIODIC NONE &END CELL - &COORD -C 0.0000 -1.4676 0.2307 -C -1.2710 0.7338 0.2307 -C 1.2710 0.7338 0.2307 -C 0.0000 1.4676 -0.2307 -C -1.2710 -0.7338 -0.2307 -C 1.2710 -0.7338 -0.2307 -H 0.0000 -1.5309 1.3377 -H -1.3258 0.7654 1.3377 -H 1.3258 0.7654 1.3377 -H 0.0000 1.5309 -1.3377 -H -1.3258 -0.7654 -1.3377 -H 1.3258 -0.7654 -1.3377 -H 0.0000 -2.5085 -0.1424 -H -2.1724 1.2543 -0.1424 -H 2.1724 1.2543 -0.1424 -H 0.0000 2.5085 0.1424 -H -2.1724 -1.2543 0.1424 -H 2.1724 -1.2543 0.1424 - &END COORD - &COLVAR &COMBINE_COLVAR - &COLVAR - &RING_PUCKERING - ATOMS 1 2 3 4 5 6 - COORDINATE 2 - &END RING_PUCKERING - &END COLVAR - &COLVAR - &RING_PUCKERING - ATOMS 1 2 3 4 5 6 - COORDINATE -2 - &END RING_PUCKERING - &END COLVAR + ERROR_LIMIT 1.0E-9 FUNCTION CV1*SIN(CV2) VARIABLES CV1 CV2 - ERROR_LIMIT 1.0E-9 - &END - &END - + &COLVAR + &RING_PUCKERING + ATOMS 1 2 3 4 5 6 + COORDINATE 2 + &END RING_PUCKERING + &END COLVAR + &COLVAR + &RING_PUCKERING + ATOMS 1 2 3 4 5 6 + COORDINATE -2 + &END RING_PUCKERING + &END COLVAR + &END COMBINE_COLVAR + &END COLVAR &COLVAR &COMBINE_COLVAR - &COLVAR - &RING_PUCKERING - ATOMS 1 2 3 4 5 6 - COORDINATE 2 - &END RING_PUCKERING - &END COLVAR - &COLVAR - &RING_PUCKERING - ATOMS 1 2 3 4 5 6 - COORDINATE -2 - &END RING_PUCKERING - &END COLVAR + ERROR_LIMIT 1.0E-9 FUNCTION CV1*COS(CV2) VARIABLES CV1 CV2 - ERROR_LIMIT 1.0E-9 - &END - &END - + &COLVAR + &RING_PUCKERING + ATOMS 1 2 3 4 5 6 + COORDINATE 2 + &END RING_PUCKERING + &END COLVAR + &COLVAR + &RING_PUCKERING + ATOMS 1 2 3 4 5 6 + COORDINATE -2 + &END RING_PUCKERING + &END COLVAR + &END COMBINE_COLVAR + &END COLVAR &COLVAR &RING_PUCKERING - ATOMS 1 2 3 4 5 6 - COORDINATE 0 + ATOMS 1 2 3 4 5 6 + COORDINATE 0 &END RING_PUCKERING &END COLVAR - - + &COORD + C 0.0000 -1.4676 0.2307 + C -1.2710 0.7338 0.2307 + C 1.2710 0.7338 0.2307 + C 0.0000 1.4676 -0.2307 + C -1.2710 -0.7338 -0.2307 + C 1.2710 -0.7338 -0.2307 + H 0.0000 -1.5309 1.3377 + H -1.3258 0.7654 1.3377 + H 1.3258 0.7654 1.3377 + H 0.0000 1.5309 -1.3377 + H -1.3258 -0.7654 -1.3377 + H 1.3258 -0.7654 -1.3377 + H 0.0000 -2.5085 -0.1424 + H -2.1724 1.2543 -0.1424 + H 2.1724 1.2543 -0.1424 + H 0.0000 2.5085 0.1424 + H -2.1724 -1.2543 0.1424 + H 2.1724 -1.2543 0.1424 + &END COORD &END SUBSYS &END FORCE_EVAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 0.3 - TEMPERATURE 300 - &PRINT - &ENERGY - &END ENERGY - &END PRINT - &END MD - &FREE_ENERGY - &METADYN - DO_HILLS T - NT_HILLS 1 - WW 5.0e-3 - &METAVAR - SCALE 0.1 - COLVAR 1 - &END METAVAR - &METAVAR - SCALE 0.1 - COLVAR 2 - &END METAVAR - &METAVAR - SCALE 0.1 - COLVAR 3 - &END METAVAR - &PRINT - &COLVAR - &EACH - METADYNAMICS 1 - &END - COMMON_ITERATION_LEVELS 10 - &END COLVAR - &HILLS - &EACH - METADYNAMICS 1 - &END - COMMON_ITERATION_LEVELS 10 - &END HILLS - &END - &END METADYN - &END FREE_ENERGY -&END MOTION -&GLOBAL - PROJECT colvar - PRINT_LEVEL LOW - PROGRAM CP2K - RUN_TYPE md - ECHO_INPUT -&END GLOBAL diff --git a/tests/SE/regtest/H2O-MNDO-si-nc.inp b/tests/SE/regtest/H2O-MNDO-si-nc.inp index a1c8795cbe..74fdee3003 100644 --- a/tests/SE/regtest/H2O-MNDO-si-nc.inp +++ b/tests/SE/regtest/H2O-MNDO-si-nc.inp @@ -1,14 +1,18 @@ +&GLOBAL + PROJECT H2O-MNDO-si-nc +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD MNDO &SE - ANALYTICAL_GRADIENTS F - &MEMORY - MAX_MEMORY 20 - &END - &END + ANALYTICAL_GRADIENTS F + &MEMORY + MAX_MEMORY 20 + &END MEMORY + &END SE &END QS &SCF EPS_SCF 1.0E-5 @@ -21,12 +25,9 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-MNDO-si-nc -&END GLOBAL diff --git a/tests/SE/regtest/H2O-MNDO-si.inp b/tests/SE/regtest/H2O-MNDO-si.inp index 92fb4f4452..7c50e19001 100644 --- a/tests/SE/regtest/H2O-MNDO-si.inp +++ b/tests/SE/regtest/H2O-MNDO-si.inp @@ -1,15 +1,19 @@ +&GLOBAL + PROJECT H2O-MNDO-si +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD MNDO &SE - ANALYTICAL_GRADIENTS F - &MEMORY - MAX_MEMORY 20 - COMPRESS - &END - &END + ANALYTICAL_GRADIENTS F + &MEMORY + COMPRESS + MAX_MEMORY 20 + &END MEMORY + &END SE &END QS &SCF EPS_SCF 1.0E-5 @@ -22,12 +26,9 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-MNDO-si -&END GLOBAL diff --git a/tests/SE/regtest/H2O-MNDO.inp b/tests/SE/regtest/H2O-MNDO.inp index d4a4928842..64ca945f83 100644 --- a/tests/SE/regtest/H2O-MNDO.inp +++ b/tests/SE/regtest/H2O-MNDO.inp @@ -1,11 +1,15 @@ +&GLOBAL + PROJECT H2O-MNDO +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD MNDO &SE - ANALYTICAL_GRADIENTS F - &END + ANALYTICAL_GRADIENTS F + &END SE &END QS &SCF EPS_SCF 1.0E-5 @@ -18,12 +22,9 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-MNDO -&END GLOBAL diff --git a/tests/SE/regtest/H2O-MNDOD.inp b/tests/SE/regtest/H2O-MNDOD.inp index 2a29aebf7a..71e91bea91 100644 --- a/tests/SE/regtest/H2O-MNDOD.inp +++ b/tests/SE/regtest/H2O-MNDOD.inp @@ -1,19 +1,23 @@ +&GLOBAL + PROJECT H2O-MNDOD +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD MNDOD &SE - ANALYTICAL_GRADIENTS F - &END + ANALYTICAL_GRADIENTS F + &END SE &END QS &SCF EPS_SCF 1.0E-5 SCF_GUESS ATOMIC &OT - PRECONDITIONER NONE MINIMIZER DIIS - &END + PRECONDITIONER NONE + &END OT &END SCF &END DFT &SUBSYS @@ -22,12 +26,9 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-MNDOD -&END GLOBAL diff --git a/tests/SE/regtest/NO2-ROKS.inp b/tests/SE/regtest/NO2-ROKS.inp index 00bc0e53f8..4684abe972 100644 --- a/tests/SE/regtest/NO2-ROKS.inp +++ b/tests/SE/regtest/NO2-ROKS.inp @@ -1,36 +1,38 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT NO2-ROKS RUN_TYPE GEO_OPT - PRINT_LEVEL LOW &END GLOBAL + &MOTION - &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 20 - MAX_DR 0.001 - RMS_DR 0.0005 - MAX_FORCE 0.00015 - RMS_FORCE 0.0001 - &END GEO_OPT - &PRINT - &STRUCTURE_DATA - DISTANCE 1 2 - DISTANCE 1 3 - ANGLE 2 1 3 - &END STRUCTURE_DATA - &END + &GEO_OPT + MAX_DR 0.001 + MAX_FORCE 0.00015 + MAX_ITER 20 + OPTIMIZER BFGS + RMS_DR 0.0005 + RMS_FORCE 0.0001 + &END GEO_OPT + &PRINT + &STRUCTURE_DATA + ANGLE 2 1 3 + DISTANCE 1 2 + DISTANCE 1 3 + &END STRUCTURE_DATA + &END PRINT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - ROKS MULTIP 2 + ROKS &QS EXTRAPOLATION use_prev_p METHOD PM3 &SE - ANALYTICAL_GRADIENTS F - &END + ANALYTICAL_GRADIENTS F + &END SE &END QS &SCF EPS_SCF 1.0E-5 @@ -48,15 +50,15 @@ O 0.861442 0.000000 -0.827567 &END COORD &PRINT - &STRUCTURE_DATA - DISTANCE 1 2 - DISTANCE 1 3 - ANGLE 2 1 3 - &END STRUCTURE_DATA &KINDS BASIS_SET POTENTIAL &END KINDS + &STRUCTURE_DATA + ANGLE 2 1 3 + DISTANCE 1 2 + DISTANCE 1 3 + &END STRUCTURE_DATA &END PRINT &END SUBSYS &END FORCE_EVAL diff --git a/tests/SE/regtest/O-ROKS.inp b/tests/SE/regtest/O-ROKS.inp index 23a95efd5b..a17ae26d45 100644 --- a/tests/SE/regtest/O-ROKS.inp +++ b/tests/SE/regtest/O-ROKS.inp @@ -1,13 +1,14 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT O-ROKS RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - ROKS MULTIP 3 + ROKS &PRINT &MO EIGENVALUES @@ -18,8 +19,8 @@ &QS METHOD AM1 &SE - ANALYTICAL_GRADIENTS F - &END + ANALYTICAL_GRADIENTS F + &END SE &END QS &SCF EPS_SCF 1.0E-6 diff --git a/tests/SE/regtest/O2-ROKS.inp b/tests/SE/regtest/O2-ROKS.inp index 28b22acd83..285640c94e 100644 --- a/tests/SE/regtest/O2-ROKS.inp +++ b/tests/SE/regtest/O2-ROKS.inp @@ -1,33 +1,35 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT O2-ROKS RUN_TYPE GEO_OPT - PRINT_LEVEL LOW &END GLOBAL + &MOTION - &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 30 - MAX_DR 0.001 - RMS_DR 0.0005 - MAX_FORCE 0.00015 - RMS_FORCE 0.0001 - &END GEO_OPT - &PRINT - &STRUCTURE_DATA - DISTANCE 1 2 - &END STRUCTURE_DATA - &END + &GEO_OPT + MAX_DR 0.001 + MAX_FORCE 0.00015 + MAX_ITER 30 + OPTIMIZER BFGS + RMS_DR 0.0005 + RMS_FORCE 0.0001 + &END GEO_OPT + &PRINT + &STRUCTURE_DATA + DISTANCE 1 2 + &END STRUCTURE_DATA + &END PRINT &END MOTION + &FORCE_EVAL METHOD Quickstep &DFT - ROKS MULTIP 3 + ROKS &QS METHOD MNDO &SE - ANALYTICAL_GRADIENTS F - &END + ANALYTICAL_GRADIENTS F + &END SE &END QS &SCF EPS_SCF 1.0E-6 @@ -44,13 +46,13 @@ O 0.000000 0.000000 0.600000 &END COORD &PRINT - &STRUCTURE_DATA - DISTANCE 1 2 - &END STRUCTURE_DATA &KINDS BASIS_SET POTENTIAL &END KINDS + &STRUCTURE_DATA + DISTANCE 1 2 + &END STRUCTURE_DATA &END PRINT &END SUBSYS &END FORCE_EVAL diff --git a/tests/SE/regtest/b2h6_pm6.inp b/tests/SE/regtest/b2h6_pm6.inp index 0daf4049d6..4510337dde 100644 --- a/tests/SE/regtest/b2h6_pm6.inp +++ b/tests/SE/regtest/b2h6_pm6.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT b2h6_pm6 + RUN_TYPE GEO_OPT +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -5,7 +10,7 @@ METHOD PM6 &SE ANALYTICAL_GRADIENTS F - &END + &END SE &END QS &SCF SCF_GUESS ATOMIC @@ -17,18 +22,14 @@ PERIODIC NONE &END CELL &COORD - B 0.8831 0.0000 0.0000 - B -0.8831 0.0000 0.0000 - H 0.0000 0.0000 0.9869 - H 0.0000 0.0000 -0.9869 - H 1.4655 1.0504 0.0000 - H 1.4655 -1.0504 0.0000 - H -1.4655 1.0504 0.0000 - H -1.4655 -1.0504 0.0000 + B 0.8831 0.0000 0.0000 + B -0.8831 0.0000 0.0000 + H 0.0000 0.0000 0.9869 + H 0.0000 0.0000 -0.9869 + H 1.4655 1.0504 0.0000 + H 1.4655 -1.0504 0.0000 + H -1.4655 1.0504 0.0000 + H -1.4655 -1.0504 0.0000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT b2h6_pm6 - RUN_TYPE GEO_OPT -&END GLOBAL diff --git a/tests/SE/regtest/brcl.inp b/tests/SE/regtest/brcl.inp index 5bbfaac0b3..0db11426f6 100644 --- a/tests/SE/regtest/brcl.inp +++ b/tests/SE/regtest/brcl.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT brcl + RUN_TYPE ENERGY_FORCE +&END GLOBAL + #MOPAC REFERENCE # # FINAL HEAT OF FORMATION = 2113.49370 KCAL = 8842.85762 KJ @@ -10,28 +15,28 @@ &FORCE_EVAL METHOD Quickstep &DFT + &PRINT + &AO_MATRICES + CORE_HAMILTONIAN + DENSITY + KOHN_SHAM_MATRIX + OVERLAP + &END AO_MATRICES + &MO + EIGENVALUES + EIGENVECTORS + &END MO + &END PRINT &QS METHOD MNDOD &SE - ANALYTICAL_GRADIENTS F - STO_NG 6 - &END + ANALYTICAL_GRADIENTS F + STO_NG 6 + &END SE &END QS &SCF SCF_GUESS MOPAC &END SCF - &PRINT - &MO - EIGENVECTORS - EIGENVALUES - &END - &AO_MATRICES - DENSITY - CORE_HAMILTONIAN - OVERLAP - KOHN_SHAM_MATRIX - &END - &END &END DFT &SUBSYS &CELL @@ -39,17 +44,13 @@ PERIODIC NONE &END CELL &COORD - Br .00000000 .00000000 .00000000 - Cl .00000000 .00000000 1.00000000 + Br .00000000 .00000000 .00000000 + Cl .00000000 .00000000 1.00000000 &END COORD &PRINT &KINDS BASIS_SET - &END - &END + &END KINDS + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT brcl - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/SE/regtest/c2h4.inp b/tests/SE/regtest/c2h4.inp index 9b3914ec0a..7203bdded3 100644 --- a/tests/SE/regtest/c2h4.inp +++ b/tests/SE/regtest/c2h4.inp @@ -1,11 +1,15 @@ +&GLOBAL + PROJECT c2h4 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD MNDO &SE - ANALYTICAL_GRADIENTS F - &END + ANALYTICAL_GRADIENTS F + &END SE &END QS &SCF MAX_SCF 20 @@ -18,15 +22,12 @@ PERIODIC NONE &END CELL &COORD - C .00000000 .00000000 .00000000 - C 1.32976650 .00000000 .00000000 - H 1.96696719 .89702095 .00000000 - H 1.96696719 -.89702095 .00000000 - H -.63720069 .89702095 .00000000 - H -.63720069 -.89702095 .00000000 + C .00000000 .00000000 .00000000 + C 1.32976650 .00000000 .00000000 + H 1.96696719 .89702095 .00000000 + H 1.96696719 -.89702095 .00000000 + H -.63720069 .89702095 .00000000 + H -.63720069 -.89702095 .00000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c2h4 -&END GLOBAL diff --git a/tests/SE/regtest/c2h4_rm1.inp b/tests/SE/regtest/c2h4_rm1.inp index 8970324d46..c03487589d 100644 --- a/tests/SE/regtest/c2h4_rm1.inp +++ b/tests/SE/regtest/c2h4_rm1.inp @@ -1,10 +1,14 @@ +&GLOBAL + PROJECT c2h4_rm1 +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD RM1 &SE - &END + &END SE &END QS &SCF MAX_SCF 20 @@ -17,15 +21,12 @@ PERIODIC NONE &END CELL &COORD - C .00000000 .00000000 .00000000 - C 1.32976650 .00000000 .00000000 - H 1.96696719 .89702095 .00000000 - H 1.96696719 -.89702095 .00000000 - H -.63720069 .89702095 .00000000 - H -.63720069 -.89702095 .00000000 + C .00000000 .00000000 .00000000 + C 1.32976650 .00000000 .00000000 + H 1.96696719 .89702095 .00000000 + H 1.96696719 -.89702095 .00000000 + H -.63720069 .89702095 .00000000 + H -.63720069 -.89702095 .00000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT c2h4_rm1 -&END GLOBAL diff --git a/tests/SE/regtest/ch2o.inp b/tests/SE/regtest/ch2o.inp index 567c5e514e..753b6786da 100644 --- a/tests/SE/regtest/ch2o.inp +++ b/tests/SE/regtest/ch2o.inp @@ -1,34 +1,35 @@ +&GLOBAL + PROJECT ch2o + RUN_TYPE GEO_OPT +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PRINT - &GRID_INFORMATION - &END GRID_INFORMATION - &END PRINT &DFT &QS METHOD AM1 &SE - ANALYTICAL_GRADIENTS F - &END + ANALYTICAL_GRADIENTS F + &END SE &END QS &SCF SCF_GUESS ATOMIC &END SCF &END DFT + &PRINT + &GRID_INFORMATION + &END GRID_INFORMATION + &END PRINT &SUBSYS &CELL ABC 20.0 20.0 20.0 PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ch2o - RUN_TYPE GEO_OPT -&END GLOBAL diff --git a/tests/SE/regtest/ch2o_pm6.inp b/tests/SE/regtest/ch2o_pm6.inp index b5cb445cee..e733f55e54 100644 --- a/tests/SE/regtest/ch2o_pm6.inp +++ b/tests/SE/regtest/ch2o_pm6.inp @@ -1,11 +1,16 @@ +&GLOBAL + PROJECT ch2o_pm6 + RUN_TYPE GEO_OPT +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - ANALYTICAL_GRADIENTS F - &END + ANALYTICAL_GRADIENTS F + &END SE &END QS &SCF SCF_GUESS ATOMIC @@ -17,14 +22,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ch2o_pm6 - RUN_TYPE GEO_OPT -&END GLOBAL diff --git a/tests/SE/regtest/ch4-ot.inp b/tests/SE/regtest/ch4-ot.inp index b61c0f2cd9..18db8c207a 100644 --- a/tests/SE/regtest/ch4-ot.inp +++ b/tests/SE/regtest/ch4-ot.inp @@ -1,11 +1,16 @@ +&GLOBAL + PROJECT ch4-ot + TRACE OFF +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM3 &SE - ANALYTICAL_GRADIENTS F - &END + ANALYTICAL_GRADIENTS F + &END SE &END QS &SCF EPS_SCF 1.0E-7 @@ -22,15 +27,11 @@ PERIODIC NONE &END CELL &COORD - C .00000000 .00000000 .00000000 - H 1.01578458 .00000000 .00000000 - H -.33859486 .95769088 .00000000 - H -.33859486 -.47884544 .82938463 - H -.33859486 -.47884544 -.82938463 + C .00000000 .00000000 .00000000 + H 1.01578458 .00000000 .00000000 + H -.33859486 .95769088 .00000000 + H -.33859486 -.47884544 .82938463 + H -.33859486 -.47884544 -.82938463 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ch4-ot - TRACE OFF -&END GLOBAL diff --git a/tests/SE/regtest/ch4-restart.inp b/tests/SE/regtest/ch4-restart.inp index 0518e4baf4..20d75bd6f1 100644 --- a/tests/SE/regtest/ch4-restart.inp +++ b/tests/SE/regtest/ch4-restart.inp @@ -1,23 +1,27 @@ +&GLOBAL + PROJECT ch4 +&END GLOBAL + #CPQA DEPENDS ch4.inp &FORCE_EVAL METHOD Quickstep &DFT + RESTART_FILE_NAME ch4-RESTART.wfn &QS METHOD PM3 &SE - ANALYTICAL_GRADIENTS F - &END + ANALYTICAL_GRADIENTS F + &END SE &END QS &SCF MAX_SCF 20 SCF_GUESS RESTART &PRINT &RESTART - FILENAME =RESTART - &END - &END + FILENAME =RESTART + &END RESTART + &END PRINT &END SCF - RESTART_FILE_NAME ch4-RESTART.wfn &END DFT &SUBSYS &CELL @@ -25,15 +29,11 @@ PERIODIC NONE &END CELL &COORD - C .00000000 .00000000 .00000000 - H 1.01578458 .00000000 .00000000 - H -.33859486 .95769088 .00000000 - H -.33859486 -.47884544 .82938463 - H -.33859486 -.47884544 -.82938463 + C .00000000 .00000000 .00000000 + H 1.01578458 .00000000 .00000000 + H -.33859486 .95769088 .00000000 + H -.33859486 -.47884544 .82938463 + H -.33859486 -.47884544 -.82938463 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT ch4 -&END GLOBAL diff --git a/tests/SE/regtest/ch4.inp b/tests/SE/regtest/ch4.inp index 71f0ba96a9..4a1d239ba9 100644 --- a/tests/SE/regtest/ch4.inp +++ b/tests/SE/regtest/ch4.inp @@ -1,3 +1,6 @@ +&GLOBAL + PROJECT ch4 +&END GLOBAL &FORCE_EVAL METHOD Quickstep @@ -5,9 +8,8 @@ &QS METHOD PM3 &SE - ANALYTICAL_GRADIENTS F - &END - + ANALYTICAL_GRADIENTS F + &END SE &END QS &SCF MAX_SCF 20 @@ -20,15 +22,11 @@ PERIODIC NONE &END CELL &COORD - C .00000000 .00000000 .00000000 - H 1.01578458 .00000000 .00000000 - H -.33859486 .95769088 .00000000 - H -.33859486 -.47884544 .82938463 - H -.33859486 -.47884544 -.82938463 + C .00000000 .00000000 .00000000 + H 1.01578458 .00000000 .00000000 + H -.33859486 .95769088 .00000000 + H -.33859486 -.47884544 .82938463 + H -.33859486 -.47884544 -.82938463 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - - PROJECT ch4 -&END GLOBAL diff --git a/tests/SE/regtest/dimer_atprop.inp b/tests/SE/regtest/dimer_atprop.inp index 072cbf1ced..98c7617978 100644 --- a/tests/SE/regtest/dimer_atprop.inp +++ b/tests/SE/regtest/dimer_atprop.inp @@ -1,44 +1,45 @@ +&GLOBAL + PROJECT dimer + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &ATOMIC - ENERGY - &END ATOMIC - &END PROPERTIES &DFT &QS METHOD AM1 &SE ANALYTICAL_GRADIENTS T - &END + &END SE &END QS &SCF - SCF_GUESS ATOMIC EPS_SCF 1.0E-6 MAX_SCF 200 + SCF_GUESS ATOMIC &OT T + LINESEARCH 3PNT MINIMIZER DIIS PRECONDITIONER FULL_ALL - LINESEARCH 3PNT &END OT &END SCF &END DFT + &PROPERTIES + &ATOMIC + ENERGY + &END ATOMIC + &END PROPERTIES &SUBSYS &CELL ABC 20.0 20.0 20.0 PERIODIC NONE &END CELL &COORD -O -1.41388 -1.84021 0.000000 -H -0.41911 -1.84021 0.000000 -H -1.67014 -0.87900 0.000000 -O 0.92195 1.19994 0.000000 -H 1.29058 1.67975 -0.789668 -H 1.29061 1.67973 0.789667 + O -1.41388 -1.84021 0.000000 + H -0.41911 -1.84021 0.000000 + H -1.67014 -0.87900 0.000000 + O 0.92195 1.19994 0.000000 + H 1.29058 1.67975 -0.789668 + H 1.29061 1.67973 0.789667 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT dimer - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/SE/regtest/geom.inp b/tests/SE/regtest/geom.inp index 6bda6fbecc..33ebf18f27 100644 --- a/tests/SE/regtest/geom.inp +++ b/tests/SE/regtest/geom.inp @@ -1,116 +1,118 @@ &GLOBAL + PRINT_LEVEL LOW PROJECT geom - PRINT_LEVEL LOW - RUN_TYPE GEO_OPT + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 5 + MAX_ITER 5 + OPTIMIZER BFGS &PRINT &PROGRAM_RUN_INFO &END PROGRAM_RUN_INFO &END PRINT &END GEO_OPT &PRINT - &TRAJECTORY SILENT - FILENAME =OMP_OPT.xyz - &END TRAJECTORY - &VELOCITIES SILENT - FILENAME =OMP_OPT.vel - &END VELOCITIES &FORCES SILENT - FILENAME =OMP_OPT.for + FILENAME =OMP_OPT.for &END FORCES + &RESTART SILENT + FILENAME =OMP_OPT.restart + &EACH + MD 20 + &END EACH + &END RESTART &RESTART_HISTORY OFF &END RESTART_HISTORY - &RESTART SILENT - &EACH - MD 20 - &END - FILENAME =OMP_OPT.restart - &END RESTART + &TRAJECTORY SILENT + FILENAME =OMP_OPT.xyz + &END TRAJECTORY + &VELOCITIES SILENT + FILENAME =OMP_OPT.vel + &END VELOCITIES &END PRINT &END MOTION + &FORCE_EVAL - METHOD QS + METHOD QS &DFT - CHARGE -3 + CHARGE -3 + &QS + EPS_DEFAULT 1.0E-12 + EXTRAPOLATION PS + EXTRAPOLATION_ORDER 3 + METHOD AM1 + &SE + &END SE + &END QS &SCF - MAX_SCF 20 - EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 20 - &END OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 20 + SCF_GUESS ATOMIC &OT - PRECONDITIONER NONE - MINIMIZER DIIS - N_DIIS 7 + MINIMIZER DIIS + N_DIIS 7 + PRECONDITIONER NONE &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 20 + &END OUTER_SCF &PRINT &RESTART + FILENAME =RESTART &EACH __ROOT__ 20 - GEO_OPT 20 - QS_SCF 20 - &END - FILENAME =RESTART + GEO_OPT 20 + QS_SCF 20 + &END EACH &END RESTART &RESTART_HISTORY OFF &END RESTART_HISTORY &END PRINT &END SCF - &QS - METHOD AM1 - &SE - &END SE - EPS_DEFAULT 1.0E-12 - EXTRAPOLATION PS - EXTRAPOLATION_ORDER 3 - &END QS &END DFT &SUBSYS &CELL - ABC 20.0 20.0 20.0 - PERIODIC NONE + ABC 20.0 20.0 20.0 + PERIODIC NONE &END CELL &COORD - P 16.6707707320 4.9141357920 5.5907412949 - O 18.0042470321 5.5613071202 6.0124856870 - O 16.4539899456 3.4602942257 6.0713447103 - O 16.2702495072 5.1312172563 4.1096202864 - O 15.4648158180 5.8494225338 6.5177931382 - C 14.1330293299 5.3901210000 6.3323149745 - H 13.9874148539 4.3922860510 6.7909391972 - H 13.9279730706 5.2762792937 5.2492456298 - C 13.0281647209 6.3149307139 6.8717495717 - H 12.0863146553 6.0093512465 6.3754726986 - O 12.7982429452 6.1442104943 8.3341112451 - C 11.9838228116 7.2755458042 8.6813792484 - H 10.9839121472 7.1702219836 8.2353809036 - N 11.7421564493 7.3358446070 10.1438890791 - C 10.4129137020 7.3041458988 10.6538207551 - C 9.2316009956 7.9303725051 9.8647128960 - O 9.5305966729 8.8726807782 9.0366028985 - O 8.0682165934 7.5232267578 10.1515589608 - C 12.8535841238 7.2664716342 11.0090261963 - O 14.0112572967 7.5604608964 10.7015750393 - N 12.5501688357 6.8080931371 12.2984366540 - H 13.3511003987 6.7266323814 12.9200203765 - C 11.2605002835 6.5931923043 12.8651973472 - O 11.1763556175 6.2261415102 14.0695957735 - C 10.1970868574 6.8995219073 11.9602172588 - H 9.1763415272 6.8836186069 12.3275064132 - C 12.6889566015 8.4791564184 8.0211830486 - H 13.5536436042 8.7807436279 8.6207921904 - O 11.8035560536 9.6103488298 7.8210810865 - H 10.9433615559 9.3882989158 8.3053782266 - C 13.1639172113 7.8538205125 6.6571430565 - H 14.2064554361 8.1065514875 6.4291228855 - O 12.2989008262 8.3263161119 5.5863533759 - H 11.7683384980 9.0252944059 6.0415573955 + P 16.6707707320 4.9141357920 5.5907412949 + O 18.0042470321 5.5613071202 6.0124856870 + O 16.4539899456 3.4602942257 6.0713447103 + O 16.2702495072 5.1312172563 4.1096202864 + O 15.4648158180 5.8494225338 6.5177931382 + C 14.1330293299 5.3901210000 6.3323149745 + H 13.9874148539 4.3922860510 6.7909391972 + H 13.9279730706 5.2762792937 5.2492456298 + C 13.0281647209 6.3149307139 6.8717495717 + H 12.0863146553 6.0093512465 6.3754726986 + O 12.7982429452 6.1442104943 8.3341112451 + C 11.9838228116 7.2755458042 8.6813792484 + H 10.9839121472 7.1702219836 8.2353809036 + N 11.7421564493 7.3358446070 10.1438890791 + C 10.4129137020 7.3041458988 10.6538207551 + C 9.2316009956 7.9303725051 9.8647128960 + O 9.5305966729 8.8726807782 9.0366028985 + O 8.0682165934 7.5232267578 10.1515589608 + C 12.8535841238 7.2664716342 11.0090261963 + O 14.0112572967 7.5604608964 10.7015750393 + N 12.5501688357 6.8080931371 12.2984366540 + H 13.3511003987 6.7266323814 12.9200203765 + C 11.2605002835 6.5931923043 12.8651973472 + O 11.1763556175 6.2261415102 14.0695957735 + C 10.1970868574 6.8995219073 11.9602172588 + H 9.1763415272 6.8836186069 12.3275064132 + C 12.6889566015 8.4791564184 8.0211830486 + H 13.5536436042 8.7807436279 8.6207921904 + O 11.8035560536 9.6103488298 7.8210810865 + H 10.9433615559 9.3882989158 8.3053782266 + C 13.1639172113 7.8538205125 6.6571430565 + H 14.2064554361 8.1065514875 6.4291228855 + O 12.2989008262 8.3263161119 5.5863533759 + H 11.7683384980 9.0252944059 6.0415573955 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/SE/regtest/h2o.inp b/tests/SE/regtest/h2o.inp index dcf0df7a2e..5606661de1 100644 --- a/tests/SE/regtest/h2o.inp +++ b/tests/SE/regtest/h2o.inp @@ -1,11 +1,16 @@ +&GLOBAL + PROJECT h2o + RUN_TYPE GEO_OPT +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD AM1 &SE - ANALYTICAL_GRADIENTS F - &END + ANALYTICAL_GRADIENTS F + &END SE &END QS &SCF SCF_GUESS ATOMIC @@ -17,13 +22,9 @@ PERIODIC NONE &END CELL &COORD - O .00000000 .00000000 .00000000 - H 1.05000000 .00000000 .00000000 - H -.26289900 1.01655502 .00000000 + O .00000000 .00000000 .00000000 + H 1.05000000 .00000000 .00000000 + H -.26289900 1.01655502 .00000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o - RUN_TYPE GEO_OPT -&END GLOBAL diff --git a/tests/SE/regtest/h2o_gks.inp b/tests/SE/regtest/h2o_gks.inp index 5930ff62e3..a1a26c79ae 100644 --- a/tests/SE/regtest/h2o_gks.inp +++ b/tests/SE/regtest/h2o_gks.inp @@ -1,11 +1,16 @@ +&GLOBAL + PROJECT h2o_gks + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PNNL &SE - INTEGRAL_SCREENING SLATER - &END + INTEGRAL_SCREENING SLATER + &END SE &END QS &SCF SCF_GUESS MOPAC @@ -17,13 +22,9 @@ PERIODIC NONE &END CELL &COORD -O 1.2025696987709971E+01 1.2412376840360351E+00 1.1100847567157336E+01 -H 1.1959096889663195E+01 1.3409373770618183E+00 1.0106406672798471E+01 -H 1.1593234139420252E+01 2.0327876480659519E+00 1.1421274324532323E+01 + O 1.2025696987709971E+01 1.2412376840360351E+00 1.1100847567157336E+01 + H 1.1959096889663195E+01 1.3409373770618183E+00 1.0106406672798471E+01 + H 1.1593234139420252E+01 2.0327876480659519E+00 1.1421274324532323E+01 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o_gks - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/SE/regtest/h2o_gks_e.inp b/tests/SE/regtest/h2o_gks_e.inp index eec99d9db3..e797a3764d 100644 --- a/tests/SE/regtest/h2o_gks_e.inp +++ b/tests/SE/regtest/h2o_gks_e.inp @@ -1,41 +1,47 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o_gks_e + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT + &POISSON + &EWALD + ALPHA 0.5 + EWALD_TYPE EWALD + GMAX 41 41 41 + &MULTIPOLES + MAX_MULTIPOLE_EXPANSION QUADRUPOLE + &END MULTIPOLES + &END EWALD + &END POISSON &QS METHOD PNNL &SE - INTEGRAL_SCREENING SLATER + INTEGRAL_SCREENING SLATER PERIODIC EWALD - &END + &END SE &END QS &SCF EPS_SCF 1.0E-7 MAX_SCF 20 + SCF_GUESS ATOMIC &OT T - PRECONDITIONER FULL_ALL - MINIMIZER CG LINESEARCH 3PNT + MINIMIZER CG + PRECONDITIONER FULL_ALL &END OT &OUTER_SCF T EPS_SCF 1.0E-7 MAX_SCF 20 &END OUTER_SCF - SCF_GUESS ATOMIC &END SCF - &POISSON - &EWALD - EWALD_TYPE EWALD - ALPHA 0.5 - GMAX 41 41 41 - &MULTIPOLES - MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - &END EWALD - &END POISSON &END DFT &SUBSYS &CELL - ABC 20. 20. 20. + ABC 20. 20. 20. &END CELL &COORD O 2.5484684372 0.0951686445 1.3760152337 @@ -44,9 +50,3 @@ &END COORD &END SUBSYS &END FORCE_EVAL - -&GLOBAL - PROJECT h2o_gks_e - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/SE/regtest/h2o_gks_p.inp b/tests/SE/regtest/h2o_gks_p.inp index 294ceaadc8..9d71f025d3 100644 --- a/tests/SE/regtest/h2o_gks_p.inp +++ b/tests/SE/regtest/h2o_gks_p.inp @@ -1,45 +1,46 @@ +&GLOBAL + PROJECT h2o_gks_p + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT + &POISSON + &EWALD + ALPHA 0.5 + GMAX 41 41 41 + &END EWALD + &END POISSON &QS METHOD PNNL &SE - INTEGRAL_SCREENING SLATER + INTEGRAL_SCREENING SLATER PERIODIC EWALD_GKS - &END + &END SE &END QS &SCF EPS_SCF 1.0E-5 MAX_SCF 30 + SCF_GUESS RANDOM &OT ON - PRECONDITIONER FULL_ALL MINIMIZER DIIS + PRECONDITIONER FULL_ALL &END OT &OUTER_SCF ON EPS_SCF 1.0E-5 MAX_SCF 10 &END OUTER_SCF - SCF_GUESS RANDOM &END SCF - &POISSON - &EWALD - ALPHA 0.5 - GMAX 41 41 41 - &END EWALD - &END POISSON &END DFT &SUBSYS &CELL ABC 40.0 40.0 40.0 &END CELL &COORD -O 1.2025696987709971E+01 1.2412376840360351E+00 1.1100847567157336E+01 -H 1.1959096889663195E+01 1.3409373770618183E+00 1.0106406672798471E+01 -H 1.1593234139420252E+01 2.0327876480659519E+00 1.1421274324532323E+01 + O 1.2025696987709971E+01 1.2412376840360351E+00 1.1100847567157336E+01 + H 1.1959096889663195E+01 1.3409373770618183E+00 1.0106406672798471E+01 + H 1.1593234139420252E+01 2.0327876480659519E+00 1.1421274324532323E+01 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o_gks_p - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/SE/regtest/h2o_lsd-ot.inp b/tests/SE/regtest/h2o_lsd-ot.inp index cd12ca7cfc..9bac08f8e8 100644 --- a/tests/SE/regtest/h2o_lsd-ot.inp +++ b/tests/SE/regtest/h2o_lsd-ot.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT h2o_lsd-ot + RUN_TYPE GEO_OPT +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -6,8 +11,8 @@ EXTRAPOLATION use_guess METHOD AM1 &SE - ANALYTICAL_GRADIENTS F - &END + ANALYTICAL_GRADIENTS F + &END SE &END QS &SCF SCF_GUESS ATOMIC @@ -22,13 +27,9 @@ PERIODIC NONE &END CELL &COORD - O .00000000 .00000000 .00000000 - H 1.05000000 .00000000 .00000000 - H -.26289900 1.01655502 .00000000 + O .00000000 .00000000 .00000000 + H 1.05000000 .00000000 .00000000 + H -.26289900 1.01655502 .00000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o_lsd-ot - RUN_TYPE GEO_OPT -&END GLOBAL diff --git a/tests/SE/regtest/h2o_lsd.inp b/tests/SE/regtest/h2o_lsd.inp index 6cfc4bbda4..93c400acce 100644 --- a/tests/SE/regtest/h2o_lsd.inp +++ b/tests/SE/regtest/h2o_lsd.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT h2o_lsd + RUN_TYPE GEO_OPT +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -5,8 +10,8 @@ &QS METHOD AM1 &SE - ANALYTICAL_GRADIENTS F - &END + ANALYTICAL_GRADIENTS F + &END SE &END QS &SCF SCF_GUESS ATOMIC @@ -18,13 +23,9 @@ PERIODIC NONE &END CELL &COORD - O .00000000 .00000000 .00000000 - H 1.05000000 .00000000 .00000000 - H -.26289900 1.01655502 .00000000 + O .00000000 .00000000 .00000000 + H 1.05000000 .00000000 .00000000 + H -.26289900 1.01655502 .00000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o_lsd - RUN_TYPE GEO_OPT -&END GLOBAL diff --git a/tests/SE/regtest/h2o_vib.inp b/tests/SE/regtest/h2o_vib.inp index dc54fb2735..6ffecd7afc 100644 --- a/tests/SE/regtest/h2o_vib.inp +++ b/tests/SE/regtest/h2o_vib.inp @@ -1,30 +1,41 @@ +&GLOBAL + PROJECT h2o_vib + RUN_TYPE VIBRATIONAL_ANALYSIS +&END GLOBAL + +&VIBRATIONAL_ANALYSIS + DX 0.001 + INTENSITIES .TRUE. + NPROC_REP 1 +&END VIBRATIONAL_ANALYSIS + &FORCE_EVAL METHOD Quickstep &DFT - &QS - METHOD AM1 - &SE - &END SE - &END QS - &SCF - SCF_GUESS MOPAC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END OT - &OUTER_SCF - MAX_SCF 20 - EPS_SCF 1.0E-9 - &END OUTER_SCF - MAX_SCF 20 - EPS_SCF 1.0E-9 - &END SCF &PRINT &MOMENTS ON PERIODIC .FALSE. REFERENCE COM &END MOMENTS &END PRINT + &QS + METHOD AM1 + &SE + &END SE + &END QS + &SCF + EPS_SCF 1.0E-9 + MAX_SCF 20 + SCF_GUESS MOPAC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-9 + MAX_SCF 20 + &END OUTER_SCF + &END SCF &END DFT &SUBSYS &CELL @@ -37,19 +48,8 @@ H -.26289900 1.01655502 .00000000 &END COORD &TOPOLOGY - &CENTER_COORDINATES - &END CENTER_COORDINATES + &CENTER_COORDINATES + &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - -&GLOBAL - PROJECT h2o_vib - RUN_TYPE VIBRATIONAL_ANALYSIS -&END GLOBAL - -&VIBRATIONAL_ANALYSIS - INTENSITIES .TRUE. - NPROC_REP 1 - DX 0.001 -&END VIBRATIONAL_ANALYSIS diff --git a/tests/SE/regtest/h2op.inp b/tests/SE/regtest/h2op.inp index cc60396ced..3958c92d93 100644 --- a/tests/SE/regtest/h2op.inp +++ b/tests/SE/regtest/h2op.inp @@ -1,3 +1,7 @@ +&GLOBAL + PROJECT h2op +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -6,8 +10,8 @@ &QS METHOD AM1 &SE - ANALYTICAL_GRADIENTS F - &END + ANALYTICAL_GRADIENTS F + &END SE &END QS &SCF SCF_GUESS ATOMIC @@ -19,12 +23,9 @@ PERIODIC NONE &END CELL &COORD - O -.13219527 .00026095 .00000000 - H .91780473 .00026095 .00000000 - H 1.18066235 -.00440322 .00000000 + O -.13219527 .00026095 .00000000 + H .91780473 .00026095 .00000000 + H 1.18066235 -.00440322 .00000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2op -&END GLOBAL diff --git a/tests/SE/regtest/h2op_2.inp b/tests/SE/regtest/h2op_2.inp index 14b174997b..c164a6a863 100644 --- a/tests/SE/regtest/h2op_2.inp +++ b/tests/SE/regtest/h2op_2.inp @@ -1,3 +1,17 @@ +&GLOBAL + PROJECT h2op_2 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 300. + TIMESTEP 1.0 + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT @@ -6,8 +20,8 @@ &QS METHOD AM1 &SE - ANALYTICAL_GRADIENTS F - &END + ANALYTICAL_GRADIENTS F + &END SE &END QS &SCF SCF_GUESS ATOMIC @@ -19,9 +33,9 @@ PERIODIC NONE &END CELL &COORD - O -.13219527 .00026095 .00000000 - H .91780473 .00026095 .00000000 - H 1.18066235 -.00440322 .00000000 + O -.13219527 .00026095 .00000000 + H .91780473 .00026095 .00000000 + H 1.18066235 -.00440322 .00000000 &END COORD &KIND H BASIS_SET DZVP-GTH-BLYP @@ -33,15 +47,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2op_2 - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 1.0 - TEMPERATURE 300. - &END -&END diff --git a/tests/SE/regtest/h2po4.inp b/tests/SE/regtest/h2po4.inp index 532cd2b288..ca21ec2705 100644 --- a/tests/SE/regtest/h2po4.inp +++ b/tests/SE/regtest/h2po4.inp @@ -1,36 +1,85 @@ +&GLOBAL + ECHO_INPUT + PRINT_LEVEL MEDIUM + PROGRAM CP2K + PROJECT h2po4 + RUN_TYPE md + TRACE OFF +&END GLOBAL + +&MOTION + &CONSTRAINT + &COLLECTIVE + COLVAR 1 + INTERMOLECULAR T + TARGET 2.0 + &RESTRAINT + K 0.005 + &END RESTRAINT + &END COLLECTIVE + &FIXED_ATOMS + LIST 1 4 + &RESTRAINT + K 9.0E-04 + &END RESTRAINT + &END FIXED_ATOMS + &END CONSTRAINT + &MD + ENSEMBLE NVT + STEPS 10 + TEMPERATURE 300 + TIMESTEP 0.3 + &PRINT + &ENERGY + &END ENERGY + &END PRINT + !TEMP_TOL 50 + &THERMOSTAT + REGION MASSIVE + TYPE NOSE + &NOSE + LENGTH 5 + MTS 2 + TIMECON [wavenumber_t] 2000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT CHARGE -1 &QS METHOD PM3 - &SE - ANALYTICAL_GRADIENTS F - &END SE + &SE + ANALYTICAL_GRADIENTS F + &END SE &END QS &SCF - SCF_GUESS ATOMIC - MAX_SCF 50 EPS_SCF 1.0E-7 - &OUTER_SCF - EPS_SCF 1.0E-7 - &END + MAX_SCF 50 + SCF_GUESS ATOMIC &OT ON - MINIMIZER DIIS - N_DIIS 7 + MINIMIZER DIIS + N_DIIS 7 PRECONDITIONER NONE &END OT - &PRINT SILENT - &RESTART - &EACH - __ROOT__ 1 - MD 1 - QS_SCF 50 - &END - &END RESTART + &OUTER_SCF + EPS_SCF 1.0E-7 + &END OUTER_SCF + &PRINT SILENT &PROGRAM_RUN_INFO SILENT &END PROGRAM_RUN_INFO - &END PRINT + &RESTART + &EACH + __ROOT__ 1 + MD 1 + QS_SCF 50 + &END EACH + &END RESTART + &END PRINT &END SCF &END DFT &SUBSYS @@ -38,125 +87,75 @@ ABC 15.0 15.0 15.0 PERIODIC NONE &END CELL + &COLVAR + &COORDINATION + # phosphate + ATOMS_FROM 1 + # 2 water oxygens + ATOMS_TO 14 17 + ND 32 + NN 16 + R0 5.5 + &END COORDINATION + &END COLVAR + &COLVAR + &DISTANCE_FUNCTION + # PO - OH distance + ATOMS 1 3 3 7 + COEFFICIENT -1.0000 + &END DISTANCE_FUNCTION + &PRINT + &PROGRAM_RUN_INFO LOW + ADD_LAST NUMERIC + COMMON_ITERATION_LEVELS 0 + FILENAME diff-dist + &EACH + MD 1000 + &END EACH + &END PROGRAM_RUN_INFO + &END PRINT + &END COLVAR + &COLVAR + &COORDINATION + #phosphate + ATOMS_FROM 1 + # 2 water oxygens + ATOMS_TO 14 17 + ND 24 + NN 12 + R0 3.5 + &END COORDINATION + &PRINT + &PROGRAM_RUN_INFO LOW + ADD_LAST NUMERIC + COMMON_ITERATION_LEVELS 0 + FILENAME P-watO + &EACH + MD 1000 + &END EACH + &END PROGRAM_RUN_INFO + &END PRINT + &END COLVAR &COORD - P 3.987000 1.531000 0.800000 - O 3.932000 2.722000 -0.053000 - O 3.579000 2.055000 2.143000 - O 3.038000 0.367000 0.259000 - O 5.394000 0.986000 0.848000 - H 2.050000 0.354000 0.617000 - H 3.196000 1.408000 2.846000 - O 2.918000 0.008000 3.653000 - H 3.222000 0.145000 4.552000 - H 3.345000 -0.907000 3.514000 - O 5.524000 -1.714000 0.987000 - H 5.295000 -1.995000 1.910000 - H 5.367000 -0.730000 0.960000 - O 5.595000 4.437000 2.482000 - H 5.376000 5.246000 1.935000 - H 5.410000 3.734000 1.832000 - O 6.221000 3.439000 -0.461000 - H 6.801000 2.946000 0.142000 - H 5.352000 3.000000 -0.270000 + P 3.987000 1.531000 0.800000 + O 3.932000 2.722000 -0.053000 + O 3.579000 2.055000 2.143000 + O 3.038000 0.367000 0.259000 + O 5.394000 0.986000 0.848000 + H 2.050000 0.354000 0.617000 + H 3.196000 1.408000 2.846000 + O 2.918000 0.008000 3.653000 + H 3.222000 0.145000 4.552000 + H 3.345000 -0.907000 3.514000 + O 5.524000 -1.714000 0.987000 + H 5.295000 -1.995000 1.910000 + H 5.367000 -0.730000 0.960000 + O 5.595000 4.437000 2.482000 + H 5.376000 5.246000 1.935000 + H 5.410000 3.734000 1.832000 + O 6.221000 3.439000 -0.461000 + H 6.801000 2.946000 0.142000 + H 5.352000 3.000000 -0.270000 &END COORD - - &COLVAR - &COORDINATION - # phosphate - ATOMS_FROM 1 - # 2 water oxygens - ATOMS_TO 14 17 - R0 5.5 - NN 16 - ND 32 - &END COORDINATION - &END COLVAR - &COLVAR - &DISTANCE_FUNCTION - # PO - OH distance - ATOMS 1 3 3 7 - COEFFICIENT -1.0000 - &END DISTANCE_FUNCTION - &PRINT - &PROGRAM_RUN_INFO LOW - &EACH - MD 1000 - &END - ADD_LAST NUMERIC - COMMON_ITERATION_LEVELS 0 - FILENAME diff-dist - &END PROGRAM_RUN_INFO - &END PRINT - &END COLVAR - - &COLVAR - &COORDINATION - #phosphate - ATOMS_FROM 1 - # 2 water oxygens - ATOMS_TO 14 17 - R0 3.5 - NN 12 - ND 24 - &END COORDINATION - &PRINT - &PROGRAM_RUN_INFO LOW - &EACH - MD 1000 - &END - ADD_LAST NUMERIC - COMMON_ITERATION_LEVELS 0 - FILENAME P-watO - &END PROGRAM_RUN_INFO - &END PRINT - &END COLVAR &END SUBSYS &END FORCE_EVAL -&MOTION - &CONSTRAINT - &FIXED_ATOMS - LIST 1 4 - &RESTRAINT - K 9.0E-04 - &END RESTRAINT - &END FIXED_ATOMS - &COLLECTIVE - COLVAR 1 - INTERMOLECULAR T - TARGET 2.0 - &RESTRAINT - K 0.005 - &END RESTRAINT - &END COLLECTIVE - &END CONSTRAINT - &MD - ENSEMBLE NVT - STEPS 10 - TIMESTEP 0.3 - TEMPERATURE 300 - !TEMP_TOL 50 - &THERMOSTAT - TYPE NOSE - REGION MASSIVE - &NOSE - LENGTH 5 - YOSHIDA 3 - TIMECON [wavenumber_t] 2000 - MTS 2 - &END NOSE - &END THERMOSTAT - &PRINT - &ENERGY - &END ENERGY - &END PRINT - &END MD - -&END MOTION -&GLOBAL - PROJECT h2po4 - PRINT_LEVEL MEDIUM - PROGRAM CP2K - RUN_TYPE md - ECHO_INPUT - TRACE OFF -&END GLOBAL diff --git a/tests/SE/regtest/hcl.inp b/tests/SE/regtest/hcl.inp index 56b7b25b9c..3a5d06484b 100644 --- a/tests/SE/regtest/hcl.inp +++ b/tests/SE/regtest/hcl.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT hcl + RUN_TYPE ENERGY_FORCE +&END GLOBAL + #MOPAC REFERENCE # # FINAL HEAT OF FORMATION = 17.03447 KCAL = 71.27223 KJ @@ -10,28 +15,28 @@ &FORCE_EVAL METHOD Quickstep &DFT + &PRINT + &AO_MATRICES + CORE_HAMILTONIAN + DENSITY + KOHN_SHAM_MATRIX + OVERLAP + &END AO_MATRICES + &MO + EIGENVALUES + EIGENVECTORS + &END MO + &END PRINT &QS METHOD MNDOD &SE - ANALYTICAL_GRADIENTS F - STO_NG 6 - &END + ANALYTICAL_GRADIENTS F + STO_NG 6 + &END SE &END QS &SCF SCF_GUESS MOPAC &END SCF - &PRINT - &MO - EIGENVECTORS - EIGENVALUES - &END - &AO_MATRICES - DENSITY - CORE_HAMILTONIAN - OVERLAP - KOHN_SHAM_MATRIX - &END - &END &END DFT &SUBSYS &CELL @@ -39,18 +44,14 @@ PERIODIC NONE &END CELL &COORD - H .00000000 .00000000 .00000000 - Cl .60673664 -.11133319 -.90673603 + H .00000000 .00000000 .00000000 + Cl .60673664 -.11133319 -.90673603 &END COORD &PRINT &KINDS BASIS_SET SE_PARAMETERS - &END - &END + &END KINDS + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT hcl - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/SE/regtest/hcn.inp b/tests/SE/regtest/hcn.inp index c785a81871..011e2f298e 100644 --- a/tests/SE/regtest/hcn.inp +++ b/tests/SE/regtest/hcn.inp @@ -1,11 +1,15 @@ +&GLOBAL + PROJECT hcn +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD MNDO &SE - ANALYTICAL_GRADIENTS F - &END + ANALYTICAL_GRADIENTS F + &END SE &END QS &SCF MAX_SCF 20 @@ -18,12 +22,9 @@ PERIODIC NONE &END CELL &COORD - C -1.14407800 .00000000 .00000000 - N .08275600 .00000000 .00000000 - H 1.06132200 .00000000 .00000000 + C -1.14407800 .00000000 .00000000 + N .08275600 .00000000 .00000000 + H 1.06132200 .00000000 .00000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT hcn -&END GLOBAL diff --git a/tests/SE/regtest/hcn_pm6.inp b/tests/SE/regtest/hcn_pm6.inp index 640703d183..43fc51a630 100644 --- a/tests/SE/regtest/hcn_pm6.inp +++ b/tests/SE/regtest/hcn_pm6.inp @@ -1,11 +1,16 @@ +&GLOBAL + PROJECT hcn_pm6 + RUN_TYPE GEO_OPT +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD PM6 &SE - ANALYTICAL_GRADIENTS F - &END + ANALYTICAL_GRADIENTS F + &END SE &END QS &SCF SCF_GUESS ATOMIC @@ -23,7 +28,3 @@ &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT hcn_pm6 - RUN_TYPE GEO_OPT -&END GLOBAL diff --git a/tests/SE/regtest/hf.inp b/tests/SE/regtest/hf.inp index 541a701812..338f2000e6 100644 --- a/tests/SE/regtest/hf.inp +++ b/tests/SE/regtest/hf.inp @@ -1,11 +1,22 @@ +&GLOBAL + PROJECT hf + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 20 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD AM1 &SE - ANALYTICAL_GRADIENTS F - &END + ANALYTICAL_GRADIENTS F + &END SE &END QS &SCF SCF_GUESS ATOMIC @@ -17,17 +28,8 @@ PERIODIC NONE &END CELL &COORD - F .00000000 .00000000 .00000000 - H .40673664 -.11133319 -.90673603 + F .00000000 .00000000 .00000000 + H .40673664 -.11133319 -.90673603 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT hf - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 20 - &END GEO_OPT -&END MOTION diff --git a/tests/SE/regtest/ice-ewald-mol.inp b/tests/SE/regtest/ice-ewald-mol.inp index 7fa9d1b3c9..762e38fcaa 100644 --- a/tests/SE/regtest/ice-ewald-mol.inp +++ b/tests/SE/regtest/ice-ewald-mol.inp @@ -1,69 +1,70 @@ +&GLOBAL + PROJECT ice-ewald-mol + RUN_TYPE ENERGY +&END GLOBAL + ! ice-ewald-mol.inp and ice-ewald-nomol.inp should give the same energy &FORCE_EVAL METHOD Quickstep &DFT + &POISSON + &EWALD + ALPHA 0.8 + EWALD_TYPE EWALD + GMAX 21 21 21 + &MULTIPOLES T + MAX_MULTIPOLE_EXPANSION QUADRUPOLE + &END MULTIPOLES + &END EWALD + &END POISSON &QS METHOD PNNL &SE + INTEGRAL_SCREENING SLATER + PERIODIC EWALD &COULOMB CUTOFF 3.1787 &END COULOMB &EXCHANGE CUTOFF 3.1787 &END EXCHANGE - INTEGRAL_SCREENING SLATER - PERIODIC EWALD - &END + &END SE &END QS &SCF EPS_SCF 1.0E-8 MAX_SCF 30 SCF_GUESS ATOMIC &END SCF - &POISSON - &EWALD - EWALD_TYPE EWALD - ALPHA 0.8 - GMAX 21 21 21 - &MULTIPOLES T - MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END MULTIPOLES - &END EWALD - &END POISSON &END DFT &SUBSYS &CELL - ABC 6.358 6.358 6.358 + ABC 6.358 6.358 6.358 &END CELL &COORD - O 3.4613786876 5.6912049480 0.4543727289 H2O - H 2.8183735096 5.2012524560 -0.0760381983 H2O - H 2.9114406133 6.4013882133 0.9299789968 H2O - O 0.2726839173 5.8131769039 3.6524426114 H2O - H -0.3305134720 5.2542646859 3.0350424519 H2O - H 0.8608072875 6.3736221304 3.0591507235 H2O - O 0.3733209371 2.7092162634 0.4720541405 H2O - H -0.1034698773 2.0668534417 -0.1013800786 H2O - H -0.2883205804 3.2313214887 0.9861387459 H2O - O 5.1679371793 4.2946104941 2.0104883056 H2O - H 4.5349860728 3.7358082901 2.5469828636 H2O - H 4.6439911293 4.8921754874 1.4197090565 H2O - O 1.9804166604 1.0500358045 2.0298628573 H2O - H 2.5408437547 1.7234516156 2.4956106850 H2O - H 1.3203099947 1.5937364881 1.5079432584 H2O - O 1.8865307172 4.1962271939 5.1674455966 H2O - H 1.1978491058 4.7123566273 4.6845538753 H2O - H 1.4552978348 3.6225372508 5.7958754719 H2O - O 3.5550539674 2.8142815783 3.4327698835 H2O - H 2.9552982643 3.3909531502 4.0032656392 H2O - H 3.9895494155 2.1557772081 4.0448159552 H2O - O 5.1227218630 1.1112395839 5.1795427775 H2O - H 5.7513589539 0.5921262315 4.6175072767 H2O - H 4.6567143202 0.4540581626 5.7714857593 H2O + O 3.4613786876 5.6912049480 0.4543727289 H2O + H 2.8183735096 5.2012524560 -0.0760381983 H2O + H 2.9114406133 6.4013882133 0.9299789968 H2O + O 0.2726839173 5.8131769039 3.6524426114 H2O + H -0.3305134720 5.2542646859 3.0350424519 H2O + H 0.8608072875 6.3736221304 3.0591507235 H2O + O 0.3733209371 2.7092162634 0.4720541405 H2O + H -0.1034698773 2.0668534417 -0.1013800786 H2O + H -0.2883205804 3.2313214887 0.9861387459 H2O + O 5.1679371793 4.2946104941 2.0104883056 H2O + H 4.5349860728 3.7358082901 2.5469828636 H2O + H 4.6439911293 4.8921754874 1.4197090565 H2O + O 1.9804166604 1.0500358045 2.0298628573 H2O + H 2.5408437547 1.7234516156 2.4956106850 H2O + H 1.3203099947 1.5937364881 1.5079432584 H2O + O 1.8865307172 4.1962271939 5.1674455966 H2O + H 1.1978491058 4.7123566273 4.6845538753 H2O + H 1.4552978348 3.6225372508 5.7958754719 H2O + O 3.5550539674 2.8142815783 3.4327698835 H2O + H 2.9552982643 3.3909531502 4.0032656392 H2O + H 3.9895494155 2.1557772081 4.0448159552 H2O + O 5.1227218630 1.1112395839 5.1795427775 H2O + H 5.7513589539 0.5921262315 4.6175072767 H2O + H 4.6567143202 0.4540581626 5.7714857593 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ice-ewald-mol - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/SE/regtest/ice-ewald-nomol.inp b/tests/SE/regtest/ice-ewald-nomol.inp index c16e495954..b481d14274 100644 --- a/tests/SE/regtest/ice-ewald-nomol.inp +++ b/tests/SE/regtest/ice-ewald-nomol.inp @@ -1,69 +1,70 @@ +&GLOBAL + PROJECT ice-ewald-nomol + RUN_TYPE ENERGY +&END GLOBAL + ! ice-ewald-mol.inp and ice-ewald-nomol.inp should give the same energy &FORCE_EVAL METHOD Quickstep &DFT + &POISSON + &EWALD + ALPHA 0.8 + EWALD_TYPE EWALD + GMAX 21 21 21 + &MULTIPOLES T + MAX_MULTIPOLE_EXPANSION QUADRUPOLE + &END MULTIPOLES + &END EWALD + &END POISSON &QS METHOD PNNL &SE + INTEGRAL_SCREENING SLATER + PERIODIC EWALD &COULOMB CUTOFF 3.1787 &END COULOMB &EXCHANGE CUTOFF 3.1787 &END EXCHANGE - INTEGRAL_SCREENING SLATER - PERIODIC EWALD - &END + &END SE &END QS &SCF EPS_SCF 1.0E-8 MAX_SCF 30 SCF_GUESS ATOMIC &END SCF - &POISSON - &EWALD - EWALD_TYPE EWALD - ALPHA 0.8 - GMAX 21 21 21 - &MULTIPOLES T - MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END MULTIPOLES - &END EWALD - &END POISSON &END DFT &SUBSYS &CELL - ABC 6.358 6.358 6.358 + ABC 6.358 6.358 6.358 &END CELL &COORD - O 3.4613786876 5.6912049480 0.4543727289 - H 2.8183735096 5.2012524560 -0.0760381983 - H 2.9114406133 6.4013882133 0.9299789968 - O 0.2726839173 5.8131769039 3.6524426114 - H -0.3305134720 5.2542646859 3.0350424519 - H 0.8608072875 6.3736221304 3.0591507235 - O 0.3733209371 2.7092162634 0.4720541405 - H -0.1034698773 2.0668534417 -0.1013800786 - H -0.2883205804 3.2313214887 0.9861387459 - O 5.1679371793 4.2946104941 2.0104883056 - H 4.5349860728 3.7358082901 2.5469828636 - H 4.6439911293 4.8921754874 1.4197090565 - O 1.9804166604 1.0500358045 2.0298628573 - H 2.5408437547 1.7234516156 2.4956106850 - H 1.3203099947 1.5937364881 1.5079432584 - O 1.8865307172 4.1962271939 5.1674455966 - H 1.1978491058 4.7123566273 4.6845538753 - H 1.4552978348 3.6225372508 5.7958754719 - O 3.5550539674 2.8142815783 3.4327698835 - H 2.9552982643 3.3909531502 4.0032656392 - H 3.9895494155 2.1557772081 4.0448159552 - O 5.1227218630 1.1112395839 5.1795427775 - H 5.7513589539 0.5921262315 4.6175072767 - H 4.6567143202 0.4540581626 5.7714857593 + O 3.4613786876 5.6912049480 0.4543727289 + H 2.8183735096 5.2012524560 -0.0760381983 + H 2.9114406133 6.4013882133 0.9299789968 + O 0.2726839173 5.8131769039 3.6524426114 + H -0.3305134720 5.2542646859 3.0350424519 + H 0.8608072875 6.3736221304 3.0591507235 + O 0.3733209371 2.7092162634 0.4720541405 + H -0.1034698773 2.0668534417 -0.1013800786 + H -0.2883205804 3.2313214887 0.9861387459 + O 5.1679371793 4.2946104941 2.0104883056 + H 4.5349860728 3.7358082901 2.5469828636 + H 4.6439911293 4.8921754874 1.4197090565 + O 1.9804166604 1.0500358045 2.0298628573 + H 2.5408437547 1.7234516156 2.4956106850 + H 1.3203099947 1.5937364881 1.5079432584 + O 1.8865307172 4.1962271939 5.1674455966 + H 1.1978491058 4.7123566273 4.6845538753 + H 1.4552978348 3.6225372508 5.7958754719 + O 3.5550539674 2.8142815783 3.4327698835 + H 2.9552982643 3.3909531502 4.0032656392 + H 3.9895494155 2.1557772081 4.0448159552 + O 5.1227218630 1.1112395839 5.1795427775 + H 5.7513589539 0.5921262315 4.6175072767 + H 4.6567143202 0.4540581626 5.7714857593 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ice-ewald-nomol - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/SE/regtest/ice-ewald-r_cut.inp b/tests/SE/regtest/ice-ewald-r_cut.inp index 1ca8e3c58f..c7c426b78b 100644 --- a/tests/SE/regtest/ice-ewald-r_cut.inp +++ b/tests/SE/regtest/ice-ewald-r_cut.inp @@ -1,70 +1,71 @@ +&GLOBAL + PROJECT ice-ewald-r_cut + RUN_TYPE ENERGY +&END GLOBAL + ! ice-ewald-mol.inp and ice-ewald-nomol.inp should give the same energy &FORCE_EVAL METHOD Quickstep &DFT + &POISSON + &EWALD + ALPHA 0.8 + EWALD_TYPE EWALD + GMAX 21 21 21 + RCUT 3.1787 + &MULTIPOLES T + MAX_MULTIPOLE_EXPANSION QUADRUPOLE + &END MULTIPOLES + &END EWALD + &END POISSON &QS METHOD PNNL &SE + INTEGRAL_SCREENING SLATER + PERIODIC EWALD &COULOMB CUTOFF 3.1787 &END COULOMB &EXCHANGE CUTOFF 3.1787 &END EXCHANGE - INTEGRAL_SCREENING SLATER - PERIODIC EWALD - &END + &END SE &END QS &SCF EPS_SCF 1.0E-8 MAX_SCF 30 SCF_GUESS ATOMIC &END SCF - &POISSON - &EWALD - EWALD_TYPE EWALD - ALPHA 0.8 - RCUT 3.1787 - GMAX 21 21 21 - &MULTIPOLES T - MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END MULTIPOLES - &END EWALD - &END POISSON &END DFT &SUBSYS &CELL - ABC 6.358 6.358 6.358 + ABC 6.358 6.358 6.358 &END CELL &COORD - O 3.4613786876 5.6912049480 0.4543727289 - H 2.8183735096 5.2012524560 -0.0760381983 - H 2.9114406133 6.4013882133 0.9299789968 - O 0.2726839173 5.8131769039 3.6524426114 - H -0.3305134720 5.2542646859 3.0350424519 - H 0.8608072875 6.3736221304 3.0591507235 - O 0.3733209371 2.7092162634 0.4720541405 - H -0.1034698773 2.0668534417 -0.1013800786 - H -0.2883205804 3.2313214887 0.9861387459 - O 5.1679371793 4.2946104941 2.0104883056 - H 4.5349860728 3.7358082901 2.5469828636 - H 4.6439911293 4.8921754874 1.4197090565 - O 1.9804166604 1.0500358045 2.0298628573 - H 2.5408437547 1.7234516156 2.4956106850 - H 1.3203099947 1.5937364881 1.5079432584 - O 1.8865307172 4.1962271939 5.1674455966 - H 1.1978491058 4.7123566273 4.6845538753 - H 1.4552978348 3.6225372508 5.7958754719 - O 3.5550539674 2.8142815783 3.4327698835 - H 2.9552982643 3.3909531502 4.0032656392 - H 3.9895494155 2.1557772081 4.0448159552 - O 5.1227218630 1.1112395839 5.1795427775 - H 5.7513589539 0.5921262315 4.6175072767 - H 4.6567143202 0.4540581626 5.7714857593 + O 3.4613786876 5.6912049480 0.4543727289 + H 2.8183735096 5.2012524560 -0.0760381983 + H 2.9114406133 6.4013882133 0.9299789968 + O 0.2726839173 5.8131769039 3.6524426114 + H -0.3305134720 5.2542646859 3.0350424519 + H 0.8608072875 6.3736221304 3.0591507235 + O 0.3733209371 2.7092162634 0.4720541405 + H -0.1034698773 2.0668534417 -0.1013800786 + H -0.2883205804 3.2313214887 0.9861387459 + O 5.1679371793 4.2946104941 2.0104883056 + H 4.5349860728 3.7358082901 2.5469828636 + H 4.6439911293 4.8921754874 1.4197090565 + O 1.9804166604 1.0500358045 2.0298628573 + H 2.5408437547 1.7234516156 2.4956106850 + H 1.3203099947 1.5937364881 1.5079432584 + O 1.8865307172 4.1962271939 5.1674455966 + H 1.1978491058 4.7123566273 4.6845538753 + H 1.4552978348 3.6225372508 5.7958754719 + O 3.5550539674 2.8142815783 3.4327698835 + H 2.9552982643 3.3909531502 4.0032656392 + H 3.9895494155 2.1557772081 4.0448159552 + O 5.1227218630 1.1112395839 5.1795427775 + H 5.7513589539 0.5921262315 4.6175072767 + H 4.6567143202 0.4540581626 5.7714857593 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT ice-ewald-r_cut - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/SE/regtest/nh4.inp b/tests/SE/regtest/nh4.inp index b9d72659b7..32087067df 100644 --- a/tests/SE/regtest/nh4.inp +++ b/tests/SE/regtest/nh4.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT nh4 + RUN_TYPE GEO_OPT +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT @@ -5,8 +10,8 @@ &QS METHOD MNDO &SE - ANALYTICAL_GRADIENTS F - &END + ANALYTICAL_GRADIENTS F + &END SE &END QS &SCF MAX_SCF 20 @@ -19,15 +24,11 @@ PERIODIC NONE &END CELL &COORD - H -1.01578458 .00000000 .00000000 - N .00000000 .00000000 .00000000 - H .33859487 .95769088 .00000000 - H .33859487 -.47884544 -.82938463 - H .33859487 -.47884544 .82938463 + H -1.01578458 .00000000 .00000000 + N .00000000 .00000000 .00000000 + H .33859487 .95769088 .00000000 + H .33859487 -.47884544 -.82938463 + H .33859487 -.47884544 .82938463 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT nh4 - RUN_TYPE GEO_OPT -&END GLOBAL diff --git a/tests/SE/regtest/sih_x.inp b/tests/SE/regtest/sih_x.inp index 9b6b662da6..f5a856a512 100644 --- a/tests/SE/regtest/sih_x.inp +++ b/tests/SE/regtest/sih_x.inp @@ -1,34 +1,39 @@ +&GLOBAL + PROJECT sih_x + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT CHARGE=-1 + &PRINT + &AO_MATRICES + CORE_HAMILTONIAN + DENSITY + KOHN_SHAM_MATRIX + OVERLAP + &END AO_MATRICES + &MO + EIGENVALUES + EIGENVECTORS + &END MO + &END PRINT &QS METHOD MNDOD &SE - ANALYTICAL_GRADIENTS F - STO_NG 6 - &END + ANALYTICAL_GRADIENTS F + STO_NG 6 + &END SE &END QS &SCF MAX_SCF 100 SCF_GUESS ATOMIC &PRINT - &RESTART OFF - &END - &END + &RESTART OFF + &END RESTART + &END PRINT &END SCF - &PRINT - &MO - EIGENVECTORS - EIGENVALUES - &END - &AO_MATRICES - DENSITY - CORE_HAMILTONIAN - OVERLAP - KOHN_SHAM_MATRIX - &END - &END &END DFT &SUBSYS &CELL @@ -36,18 +41,14 @@ PERIODIC NONE &END CELL &COORD - Si 0.0 0.0 0.0 - H 1.4 0.0 0.0 + Si 0.0 0.0 0.0 + H 1.4 0.0 0.0 &END COORD &PRINT &KINDS BASIS_SET SE_PARAMETERS - &END - &END + &END KINDS + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT sih_x - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/SE/regtest/sih_y.inp b/tests/SE/regtest/sih_y.inp index 0043568abc..023d07b5ad 100644 --- a/tests/SE/regtest/sih_y.inp +++ b/tests/SE/regtest/sih_y.inp @@ -1,34 +1,39 @@ +&GLOBAL + PROJECT sih_y + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT CHARGE=-1 + &PRINT + &AO_MATRICES + CORE_HAMILTONIAN + DENSITY + KOHN_SHAM_MATRIX + OVERLAP + &END AO_MATRICES + &MO + EIGENVALUES + EIGENVECTORS + &END MO + &END PRINT &QS METHOD MNDOD &SE - ANALYTICAL_GRADIENTS F - STO_NG 6 - &END + ANALYTICAL_GRADIENTS F + STO_NG 6 + &END SE &END QS &SCF MAX_SCF 100 SCF_GUESS ATOMIC &PRINT - &RESTART OFF - &END - &END + &RESTART OFF + &END RESTART + &END PRINT &END SCF - &PRINT - &MO - EIGENVECTORS - EIGENVALUES - &END - &AO_MATRICES - DENSITY - CORE_HAMILTONIAN - OVERLAP - KOHN_SHAM_MATRIX - &END - &END &END DFT &SUBSYS &CELL @@ -36,18 +41,14 @@ PERIODIC NONE &END CELL &COORD - Si 0.0 0.0 0.0 - H 0.0 1.4 0.0 + Si 0.0 0.0 0.0 + H 0.0 1.4 0.0 &END COORD &PRINT &KINDS BASIS_SET SE_PARAMETERS - &END - &END + &END KINDS + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT sih_y - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/SE/regtest/st.inp b/tests/SE/regtest/st.inp index 29b98c7ba6..0d7e9ddcbd 100644 --- a/tests/SE/regtest/st.inp +++ b/tests/SE/regtest/st.inp @@ -1,11 +1,16 @@ +&GLOBAL + PROJECT st + RUN_TYPE GEO_OPT +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS METHOD MNDO &SE - ANALYTICAL_GRADIENTS F - &END + ANALYTICAL_GRADIENTS F + &END SE &END QS &SCF SCF_GUESS ATOMIC @@ -17,26 +22,22 @@ PERIODIC NONE &END CELL &COORD - C .00000000 .00000000 .00000000 - N 1.37642000 .00000000 .00000000 - N 1.98737272 1.13162901 .00000000 - C 1.23348027 2.28696635 .00006707 - N -.14276973 2.28704585 .00009163 - N -.75370186 1.15523527 .00004764 - O -.51471948 -1.25226324 -.00009551 - O 1.74818974 3.53921208 .00007025 - C -1.92304628 -1.38167327 -.00006141 - H -2.37921736 -.94831519 -.89666631 - H -2.37897217 -.94903653 .89700422 - H -2.04217722 -2.46893609 -.00049319 - C 3.15650139 3.66867773 .00019783 - H 3.61260692 3.23581116 -.89667781 - H 3.61245200 3.23561092 .89705557 - H 3.27563851 4.75595001 .00035950 + C .00000000 .00000000 .00000000 + N 1.37642000 .00000000 .00000000 + N 1.98737272 1.13162901 .00000000 + C 1.23348027 2.28696635 .00006707 + N -.14276973 2.28704585 .00009163 + N -.75370186 1.15523527 .00004764 + O -.51471948 -1.25226324 -.00009551 + O 1.74818974 3.53921208 .00007025 + C -1.92304628 -1.38167327 -.00006141 + H -2.37921736 -.94831519 -.89666631 + H -2.37897217 -.94903653 .89700422 + H -2.04217722 -2.46893609 -.00049319 + C 3.15650139 3.66867773 .00019783 + H 3.61260692 3.23581116 -.89667781 + H 3.61245200 3.23561092 .89705557 + H 3.27563851 4.75595001 .00035950 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT st - RUN_TYPE GEO_OPT -&END GLOBAL diff --git a/tests/SE/regtest/tio.inp b/tests/SE/regtest/tio.inp index 3164e78afc..22d9920c9e 100644 --- a/tests/SE/regtest/tio.inp +++ b/tests/SE/regtest/tio.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT tio + RUN_TYPE ENERGY_FORCE +&END GLOBAL + # MOPAC2007 REFERENCE: # # FINAL HEAT OF FORMATION = 202.66349 KCAL = 847.94404 KJ @@ -10,28 +15,28 @@ &FORCE_EVAL METHOD Quickstep &DFT + &PRINT + &AO_MATRICES + CORE_HAMILTONIAN + DENSITY + KOHN_SHAM_MATRIX + OVERLAP + &END AO_MATRICES + &MO + EIGENVALUES + EIGENVECTORS + &END MO + &END PRINT &QS METHOD PM6 &SE - ANALYTICAL_GRADIENTS F - STO_NG 6 - &END + ANALYTICAL_GRADIENTS F + STO_NG 6 + &END SE &END QS &SCF SCF_GUESS MOPAC &END SCF - &PRINT - &MO - EIGENVECTORS - EIGENVALUES - &END - &AO_MATRICES - DENSITY - CORE_HAMILTONIAN - OVERLAP - KOHN_SHAM_MATRIX - &END - &END &END DFT &SUBSYS &CELL @@ -39,18 +44,14 @@ PERIODIC NONE &END CELL &COORD - Ti .00000000 .00000000 .00000000 - O .00000000 .80000000 .80000000 + Ti .00000000 .00000000 .00000000 + O .00000000 .80000000 .80000000 &END COORD &PRINT &KINDS BASIS_SET SE_PARAMETERS - &END - &END + &END KINDS + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT tio - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/SE/regtest/tio_noheader.inp b/tests/SE/regtest/tio_noheader.inp index 11337b0daf..6bbb3d22b3 100644 --- a/tests/SE/regtest/tio_noheader.inp +++ b/tests/SE/regtest/tio_noheader.inp @@ -1,3 +1,8 @@ +&GLOBAL + PROJECT tio + RUN_TYPE ENERGY_FORCE +&END GLOBAL + # MOPAC2007 REFERENCE: # # FINAL HEAT OF FORMATION = 202.66349 KCAL = 847.94404 KJ @@ -10,29 +15,29 @@ &FORCE_EVAL METHOD Quickstep &DFT + &PRINT + &AO_MATRICES + CORE_HAMILTONIAN + DENSITY + KOHN_SHAM_MATRIX + OMIT_HEADERS + OVERLAP + &END AO_MATRICES + &MO + EIGENVALUES + EIGENVECTORS + &END MO + &END PRINT &QS METHOD PM6 &SE - ANALYTICAL_GRADIENTS F - STO_NG 6 - &END + ANALYTICAL_GRADIENTS F + STO_NG 6 + &END SE &END QS &SCF SCF_GUESS MOPAC &END SCF - &PRINT - &MO - EIGENVECTORS - EIGENVALUES - &END - &AO_MATRICES - OMIT_HEADERS - DENSITY - CORE_HAMILTONIAN - OVERLAP - KOHN_SHAM_MATRIX - &END - &END &END DFT &SUBSYS &CELL @@ -40,18 +45,14 @@ PERIODIC NONE &END CELL &COORD - Ti .00000000 .00000000 .00000000 - O .00000000 .80000000 .80000000 + Ti .00000000 .00000000 .00000000 + O .00000000 .80000000 .80000000 &END COORD &PRINT &KINDS BASIS_SET SE_PARAMETERS - &END - &END + &END KINDS + &END PRINT &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT tio - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/SE/untested_inputs/H2O-MNDO-R3.inp b/tests/SE/untested_inputs/H2O-MNDO-R3.inp index ad3ac00004..6a8dde78dd 100644 --- a/tests/SE/untested_inputs/H2O-MNDO-R3.inp +++ b/tests/SE/untested_inputs/H2O-MNDO-R3.inp @@ -1,44 +1,52 @@ +&GLOBAL + PROJECT H2O + # RUN_TYPE ENERGY_FORCE + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG +&END DEBUG &FORCE_EVAL METHOD Quickstep &DFT CHARGE 0 + &POISSON + &EWALD + ALPHA .5 + EWALD_TYPE ewald + GMAX 21 + &MULTIPOLES + MAX_MULTIPOLE_EXPANSION QUADRUPOLE + &END MULTIPOLES + &END EWALD + &END POISSON &QS METHOD MNDO &SE PERIODIC EWALD_R3 &COULOMB - CUTOFF [angstrom] 15.0 - RC_RANGE 0.001 - &END + CUTOFF [angstrom] 15.0 + RC_RANGE 0.001 + &END COULOMB &EXCHANGE + RC_RANGE 0.001 RC_TAPER [angstrom] 15.0 - RC_RANGE 0.001 - &END + &END EXCHANGE &PRINT &EWALD_INFO - &END - &END - &END + &END EWALD_INFO + &END PRINT + &END SE &END QS &SCF EPS_SCF 1.0E-5 SCF_GUESS CORE &PRINT - &RESTART OFF - &END - &END + &RESTART OFF + &END RESTART + &END PRINT &END SCF - &POISSON - &EWALD - &MULTIPOLES - MAX_MULTIPOLE_EXPANSION QUADRUPOLE - &END - EWALD_TYPE ewald - ALPHA .5 - GMAX 21 - &END EWALD - &END &END DFT &SUBSYS &CELL @@ -46,16 +54,9 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 0.0 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 0.0 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O -# RUN_TYPE ENERGY_FORCE - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG -&END diff --git a/tests/SIRIUS/regtest-1/Au.inp b/tests/SIRIUS/regtest-1/Au.inp index 3bd363c96b..18f449b324 100644 --- a/tests/SIRIUS/regtest-1/Au.inp +++ b/tests/SIRIUS/regtest-1/Au.inp @@ -1,48 +1,53 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT Gold + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD SIRIUS + &DFT + &XC + &XC_FUNCTIONAL + &LDA_C_PZ + &END LDA_C_PZ + &LDA_X + &END LDA_X + &END XC_FUNCTIONAL + &END XC + &END DFT &PW_DFT &CONTROL - PROCESSING_UNIT cpu - STD_EVP_SOLVER_NAME lapack - GEN_EVP_SOLVER_NAME lapack - VERBOSITY 1 - CYCLIC_BLOCK_SIZE 32 + CYCLIC_BLOCK_SIZE 32 + GEN_EVP_SOLVER_NAME lapack + PROCESSING_UNIT cpu + STD_EVP_SOLVER_NAME lapack + VERBOSITY 1 &END CONTROL - &PARAMETERS - ELECTRONIC_STRUCTURE_METHOD pseudopotential - SMEARING_WIDTH 0.01 - USE_SYMMETRY false - NUM_MAG_DIMS 3 - SO_CORRECTION true - GK_CUTOFF 6.0 - PW_CUTOFF 20.00 - NUM_DFT_ITER 100 - NGRIDK 2 2 2 - &END PARAMETERS &ITERATIVE_SOLVER - ENERGY_TOLERANCE 1e-5 - NUM_STEPS 20 - SUBSPACE_SIZE 4 - TYPE davidson - CONVERGE_BY_ENERGY 1 + CONVERGE_BY_ENERGY 1 + ENERGY_TOLERANCE 1e-5 + NUM_STEPS 20 + SUBSPACE_SIZE 4 + TYPE davidson &END ITERATIVE_SOLVER &MIXER - TYPE broyden2 - MAX_HISTORY 8 - BETA 0.6 - &END MIXER + BETA 0.6 + MAX_HISTORY 8 + TYPE broyden2 + &END MIXER + &PARAMETERS + ELECTRONIC_STRUCTURE_METHOD pseudopotential + GK_CUTOFF 6.0 + NGRIDK 2 2 2 + NUM_DFT_ITER 100 + NUM_MAG_DIMS 3 + PW_CUTOFF 20.00 + SMEARING_WIDTH 0.01 + SO_CORRECTION true + USE_SYMMETRY false + &END PARAMETERS &END PW_DFT - &DFT - &XC - &XC_FUNCTIONAL - &LDA_X - &END LDA_X - &LDA_C_PZ - &END LDA_C_PZ - &END XC_FUNCTIONAL - &END XC - &END DFT - &SUBSYS &CELL A [bohr] -3.85500000000000000000 0.0 3.85500000000000000000 @@ -58,8 +63,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Gold - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/SIRIUS/regtest-1/Au_GTH.inp b/tests/SIRIUS/regtest-1/Au_GTH.inp index 54500c0dd6..396ee3f0d1 100644 --- a/tests/SIRIUS/regtest-1/Au_GTH.inp +++ b/tests/SIRIUS/regtest-1/Au_GTH.inp @@ -1,46 +1,51 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT Gold +&END GLOBAL + &FORCE_EVAL METHOD SIRIUS - &PW_DFT - &CONTROL - PROCESSING_UNIT CPU - STD_EVP_SOLVER_NAME LAPACK - GEN_EVP_SOLVER_NAME LAPACK - VERBOSITY 1 - CYCLIC_BLOCK_SIZE 32 - &END CONTROL - &PARAMETERS - ELECTRONIC_STRUCTURE_METHOD pseudopotential - SMEARING_WIDTH 0.01 - USE_SYMMETRY TRUE - NUM_MAG_DIMS 1 - GK_CUTOFF 6.0 - PW_CUTOFF 20.00 - NUM_DFT_ITER 100 - NGRIDK 2 2 2 - &END PARAMETERS - &ITERATIVE_SOLVER - RESIDUAL_TOLERANCE 1e-5 - ENERGY_TOLERANCE 1e-10 - NUM_STEPS 20 - SUBSPACE_SIZE 4 - TYPE DAVIDSON - CONVERGE_BY_ENERGY 1 - &END ITERATIVE_SOLVER - &MIXER - TYPE broyden2 - MAX_HISTORY 8 - &END MIXER - &END PW_DFT &DFT &XC &XC_FUNCTIONAL - &LDA_X - &END LDA_X &LDA_C_PZ &END LDA_C_PZ + &LDA_X + &END LDA_X &END XC_FUNCTIONAL &END XC &END DFT + &PW_DFT + &CONTROL + CYCLIC_BLOCK_SIZE 32 + GEN_EVP_SOLVER_NAME LAPACK + PROCESSING_UNIT CPU + STD_EVP_SOLVER_NAME LAPACK + VERBOSITY 1 + &END CONTROL + &ITERATIVE_SOLVER + CONVERGE_BY_ENERGY 1 + ENERGY_TOLERANCE 1e-10 + NUM_STEPS 20 + RESIDUAL_TOLERANCE 1e-5 + SUBSPACE_SIZE 4 + TYPE DAVIDSON + &END ITERATIVE_SOLVER + &MIXER + MAX_HISTORY 8 + TYPE broyden2 + &END MIXER + &PARAMETERS + ELECTRONIC_STRUCTURE_METHOD pseudopotential + GK_CUTOFF 6.0 + NGRIDK 2 2 2 + NUM_DFT_ITER 100 + NUM_MAG_DIMS 1 + PW_CUTOFF 20.00 + SMEARING_WIDTH 0.01 + USE_SYMMETRY TRUE + &END PARAMETERS + &END PW_DFT &SUBSYS &CELL A [bohr] -3.85500000000000000000 0.0 3.85500000000000000000 @@ -56,7 +61,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Gold - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/SIRIUS/regtest-1/Fe.inp b/tests/SIRIUS/regtest-1/Fe.inp index 59898431d0..5e3aa7e0dc 100644 --- a/tests/SIRIUS/regtest-1/Fe.inp +++ b/tests/SIRIUS/regtest-1/Fe.inp @@ -1,49 +1,54 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT Fe +&END GLOBAL + &FORCE_EVAL METHOD SIRIUS - &PW_DFT - &CONTROL - CYCLIC_BLOCK_SIZE 16 - PROCESSING_UNIT cpu - STD_EVP_SOLVER_NAME lapack - GEN_EVP_SOLVER_NAME lapack - VERBOSITY 1 - REDUCE_GVEC true - &END CONTROL - &PARAMETERS - ELECTRONIC_STRUCTURE_METHOD pseudopotential - SMEARING_WIDTH 0.02 - USE_SYMMETRY true - NUM_MAG_DIMS 1 - GK_CUTOFF 6.0 - PW_CUTOFF 25.00 - ENERGY_TOL 1e-8 - NUM_DFT_ITER 100 - NGRIDK 2 2 2 - &END PARAMETERS - &ITERATIVE_SOLVER - ENERGY_TOLERANCE 1e-2 - RESIDUAL_TOLERANCE 1e-6 - NUM_STEPS 20 - SUBSPACE_SIZE 4 - TYPE davidson - CONVERGE_BY_ENERGY 1 - &END ITERATIVE_SOLVER - &MIXER - BETA 0.7 - TYPE broyden2 - MAX_HISTORY 8 - &END MIXER - &END PW_DFT &DFT - &XC + &XC &XC_FUNCTIONAL - &LDA_X - &END LDA_X &LDA_C_PZ &END LDA_C_PZ + &LDA_X + &END LDA_X &END XC_FUNCTIONAL &END XC &END DFT + &PW_DFT + &CONTROL + CYCLIC_BLOCK_SIZE 16 + GEN_EVP_SOLVER_NAME lapack + PROCESSING_UNIT cpu + REDUCE_GVEC true + STD_EVP_SOLVER_NAME lapack + VERBOSITY 1 + &END CONTROL + &ITERATIVE_SOLVER + CONVERGE_BY_ENERGY 1 + ENERGY_TOLERANCE 1e-2 + NUM_STEPS 20 + RESIDUAL_TOLERANCE 1e-6 + SUBSPACE_SIZE 4 + TYPE davidson + &END ITERATIVE_SOLVER + &MIXER + BETA 0.7 + MAX_HISTORY 8 + TYPE broyden2 + &END MIXER + &PARAMETERS + ELECTRONIC_STRUCTURE_METHOD pseudopotential + ENERGY_TOL 1e-8 + GK_CUTOFF 6.0 + NGRIDK 2 2 2 + NUM_DFT_ITER 100 + NUM_MAG_DIMS 1 + PW_CUTOFF 25.00 + SMEARING_WIDTH 0.02 + USE_SYMMETRY true + &END PARAMETERS + &END PW_DFT &SUBSYS &CELL ABC [bohr] 5.5415878223 5.5415878223 5.5415878223 @@ -58,7 +63,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Fe - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/SIRIUS/regtest-1/Fe_dos.inp b/tests/SIRIUS/regtest-1/Fe_dos.inp index 143b8e99dd..197e246e51 100644 --- a/tests/SIRIUS/regtest-1/Fe_dos.inp +++ b/tests/SIRIUS/regtest-1/Fe_dos.inp @@ -1,54 +1,59 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT Fe +&END GLOBAL + &FORCE_EVAL METHOD SIRIUS - &PW_DFT - &CONTROL - CYCLIC_BLOCK_SIZE 16 - PROCESSING_UNIT cpu - STD_EVP_SOLVER_NAME lapack - GEN_EVP_SOLVER_NAME lapack - VERBOSITY 1 - REDUCE_GVEC true - &END CONTROL - &PARAMETERS - ELECTRONIC_STRUCTURE_METHOD pseudopotential - SMEARING_WIDTH 0.02 - USE_SYMMETRY true - NUM_MAG_DIMS 1 - GK_CUTOFF 6.0 - PW_CUTOFF 25.00 - ENERGY_TOL 1e-8 - NUM_DFT_ITER 100 - NGRIDK 2 2 2 - &END PARAMETERS - &ITERATIVE_SOLVER - ENERGY_TOLERANCE 1e-2 - RESIDUAL_TOLERANCE 1e-6 - NUM_STEPS 20 - SUBSPACE_SIZE 4 - TYPE davidson - CONVERGE_BY_ENERGY 1 - &END ITERATIVE_SOLVER - &MIXER - BETA 0.7 - TYPE broyden2 - MAX_HISTORY 8 - &END MIXER - &PRINT - &DOS - DELTA_E 0.001 - &END DOS - &END PRINT - &END PW_DFT &DFT - &XC + &XC &XC_FUNCTIONAL - &LDA_X - &END LDA_X &LDA_C_PZ &END LDA_C_PZ + &LDA_X + &END LDA_X &END XC_FUNCTIONAL &END XC &END DFT + &PW_DFT + &CONTROL + CYCLIC_BLOCK_SIZE 16 + GEN_EVP_SOLVER_NAME lapack + PROCESSING_UNIT cpu + REDUCE_GVEC true + STD_EVP_SOLVER_NAME lapack + VERBOSITY 1 + &END CONTROL + &ITERATIVE_SOLVER + CONVERGE_BY_ENERGY 1 + ENERGY_TOLERANCE 1e-2 + NUM_STEPS 20 + RESIDUAL_TOLERANCE 1e-6 + SUBSPACE_SIZE 4 + TYPE davidson + &END ITERATIVE_SOLVER + &MIXER + BETA 0.7 + MAX_HISTORY 8 + TYPE broyden2 + &END MIXER + &PARAMETERS + ELECTRONIC_STRUCTURE_METHOD pseudopotential + ENERGY_TOL 1e-8 + GK_CUTOFF 6.0 + NGRIDK 2 2 2 + NUM_DFT_ITER 100 + NUM_MAG_DIMS 1 + PW_CUTOFF 25.00 + SMEARING_WIDTH 0.02 + USE_SYMMETRY true + &END PARAMETERS + &PRINT + &DOS + DELTA_E 0.001 + &END DOS + &END PRINT + &END PW_DFT &SUBSYS &CELL ABC [bohr] 5.5415878223 5.5415878223 5.5415878223 @@ -63,7 +68,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Fe - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/SIRIUS/regtest-1/He-full-potential.inp b/tests/SIRIUS/regtest-1/He-full-potential.inp index a7077ca4b3..0fe3c02be0 100644 --- a/tests/SIRIUS/regtest-1/He-full-potential.inp +++ b/tests/SIRIUS/regtest-1/He-full-potential.inp @@ -1,59 +1,64 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT He-full-potential + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD SIRIUS + &DFT + &XC + &XC_FUNCTIONAL + &LDA_C_VWN + &END LDA_C_VWN + &LDA_X + &END LDA_X + &END XC_FUNCTIONAL + &END XC + &END DFT &PW_DFT &CONTROL - PROCESSING_UNIT cpu - STD_EVP_SOLVER_NAME lapack - GEN_EVP_SOLVER_NAME lapack - VERBOSITY 2 + GEN_EVP_SOLVER_NAME lapack + PROCESSING_UNIT cpu + STD_EVP_SOLVER_NAME lapack + VERBOSITY 2 &END CONTROL - &PARAMETERS - ELECTRONIC_STRUCTURE_METHOD full_potential_lapwlo - SMEARING_WIDTH 0.05 - USE_SYMMETRY true - VALENCE_RELATIVITY none - CORE_RELATIVITY none - NUM_FV_STATES 10 - AW_CUTOFF 8.0 - PW_CUTOFF 20.00 - AUTO_RMT 0 - NUM_DFT_ITER 20 - NGRIDK 1 1 1 - MOLECULE true - DENSITY_TOL 1e-7 - ENERGY_TOL 1e-7 - lmax_apw 8 - lmax_pot 8 - lmax_rho 8 - &END PARAMETERS &ITERATIVE_SOLVER - ENERGY_TOLERANCE 1e-4 - RESIDUAL_TOLERANCE 1e-5 - NUM_STEPS 8 - SUBSPACE_SIZE 8 - TYPE davidson - CONVERGE_BY_ENERGY 0 + CONVERGE_BY_ENERGY 0 + ENERGY_TOLERANCE 1e-4 + NUM_STEPS 8 + RESIDUAL_TOLERANCE 1e-5 + SUBSPACE_SIZE 8 + TYPE davidson &END ITERATIVE_SOLVER &MIXER - BETA 0.95 - TYPE anderson - MAX_HISTORY 8 + BETA 0.95 + MAX_HISTORY 8 + TYPE anderson &END MIXER + &PARAMETERS + AUTO_RMT 0 + AW_CUTOFF 8.0 + CORE_RELATIVITY none + DENSITY_TOL 1e-7 + ELECTRONIC_STRUCTURE_METHOD full_potential_lapwlo + ENERGY_TOL 1e-7 + LMAX_APW 8 + LMAX_POT 8 + LMAX_RHO 8 + MOLECULE true + NGRIDK 1 1 1 + NUM_DFT_ITER 20 + NUM_FV_STATES 10 + PW_CUTOFF 20.00 + SMEARING_WIDTH 0.05 + USE_SYMMETRY true + VALENCE_RELATIVITY none + &END PARAMETERS &SETTINGS - MIN_OCCUPANCY 0 + MIN_OCCUPANCY 0 &END SETTINGS &END PW_DFT - &DFT - &XC - &XC_FUNCTIONAL - &LDA_X - &END LDA_X - &LDA_C_VWN - &END LDA_C_VWN - &END XC_FUNCTIONAL - &END XC - &END DFT - &SUBSYS &CELL A [bohr] 10.0 0.0 0.0 @@ -62,15 +67,10 @@ &END CELL &COORD SCALED - He 0.0 0.0 0.0 + He 0.0 0.0 0.0 &END COORD &KIND He POTENTIAL UPF "He.json" &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT He-full-potential - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/SIRIUS/regtest-1/LiF.inp b/tests/SIRIUS/regtest-1/LiF.inp index 48e08a203b..80ee90a682 100644 --- a/tests/SIRIUS/regtest-1/LiF.inp +++ b/tests/SIRIUS/regtest-1/LiF.inp @@ -1,47 +1,51 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT NiO +&END GLOBAL + &FORCE_EVAL METHOD SIRIUS + &DFT + &XC + &XC_FUNCTIONAL + &LDA_C_PZ + &END LDA_C_PZ + &LDA_X + &END LDA_X + &END XC_FUNCTIONAL + &END XC + &END DFT &PW_DFT &CONTROL - PROCESSING_UNIT cpu - STD_EVP_SOLVER_NAME lapack - GEN_EVP_SOLVER_NAME lapack - VERBOSITY 2 + GEN_EVP_SOLVER_NAME lapack + PROCESSING_UNIT cpu + STD_EVP_SOLVER_NAME lapack + VERBOSITY 2 &END CONTROL - &PARAMETERS - ELECTRONIC_STRUCTURE_METHOD pseudopotential - SMEARING_WIDTH 0.025 - USE_SYMMETRY true - NUM_MAG_DIMS 0 - GK_CUTOFF 6.0 - PW_CUTOFF 20.00 - NUM_DFT_ITER 100 - NGRIDK 2 2 2 - &END PARAMETERS &ITERATIVE_SOLVER - ENERGY_TOLERANCE 1e-2 - RESIDUAL_TOLERANCE 1e-6 - NUM_STEPS 20 - SUBSPACE_SIZE 4 - TYPE davidson - CONVERGE_BY_ENERGY 1 + CONVERGE_BY_ENERGY 1 + ENERGY_TOLERANCE 1e-2 + NUM_STEPS 20 + RESIDUAL_TOLERANCE 1e-6 + SUBSPACE_SIZE 4 + TYPE davidson &END ITERATIVE_SOLVER &MIXER - BETA 0.75 - TYPE broyden2 - MAX_HISTORY 8 + BETA 0.75 + MAX_HISTORY 8 + TYPE broyden2 &END MIXER + &PARAMETERS + ELECTRONIC_STRUCTURE_METHOD pseudopotential + GK_CUTOFF 6.0 + NGRIDK 2 2 2 + NUM_DFT_ITER 100 + NUM_MAG_DIMS 0 + PW_CUTOFF 20.00 + SMEARING_WIDTH 0.025 + USE_SYMMETRY true + &END PARAMETERS &END PW_DFT - &DFT - &XC - &XC_FUNCTIONAL - &LDA_X - &END LDA_X - &LDA_C_PZ - &END LDA_C_PZ - &END XC_FUNCTIONAL - &END XC - &END DFT - &SUBSYS &CELL A [bohr] 0.0 3.80402 3.80402 @@ -50,8 +54,8 @@ &END CELL &COORD SCALED - Li 0.0 0.0 0.0 - F 0.5 0.5 0.5 + Li 0.0 0.0 0.0 + F 0.5 0.5 0.5 &END COORD &KIND Li POTENTIAL UPF "Li.pz-s-kjpaw_psl.0.2.1.UPF.json" @@ -61,7 +65,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT NiO - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/SIRIUS/regtest-1/NiO.inp b/tests/SIRIUS/regtest-1/NiO.inp index f570afdc0f..2772812345 100644 --- a/tests/SIRIUS/regtest-1/NiO.inp +++ b/tests/SIRIUS/regtest-1/NiO.inp @@ -1,47 +1,51 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT NiO +&END GLOBAL + &FORCE_EVAL METHOD SIRIUS + &DFT + &XC + &XC_FUNCTIONAL + &LDA_C_PZ + &END LDA_C_PZ + &LDA_X + &END LDA_X + &END XC_FUNCTIONAL + &END XC + &END DFT &PW_DFT &CONTROL - PROCESSING_UNIT cpu - STD_EVP_SOLVER_NAME lapack - GEN_EVP_SOLVER_NAME lapack - VERBOSITY 2 + GEN_EVP_SOLVER_NAME lapack + PROCESSING_UNIT cpu + STD_EVP_SOLVER_NAME lapack + VERBOSITY 2 &END CONTROL - &PARAMETERS - ELECTRONIC_STRUCTURE_METHOD pseudopotential - SMEARING_WIDTH 0.025 - USE_SYMMETRY true - NUM_MAG_DIMS 1 - GK_CUTOFF 6.0 - PW_CUTOFF 20.00 - NUM_DFT_ITER 100 - NGRIDK 2 2 2 - &END PARAMETERS &ITERATIVE_SOLVER - ENERGY_TOLERANCE 1e-2 - RESIDUAL_TOLERANCE 1e-6 - NUM_STEPS 20 - SUBSPACE_SIZE 4 - TYPE davidson - CONVERGE_BY_ENERGY 1 + CONVERGE_BY_ENERGY 1 + ENERGY_TOLERANCE 1e-2 + NUM_STEPS 20 + RESIDUAL_TOLERANCE 1e-6 + SUBSPACE_SIZE 4 + TYPE davidson &END ITERATIVE_SOLVER &MIXER - BETA 0.75 - TYPE broyden2 - MAX_HISTORY 8 + BETA 0.75 + MAX_HISTORY 8 + TYPE broyden2 &END MIXER + &PARAMETERS + ELECTRONIC_STRUCTURE_METHOD pseudopotential + GK_CUTOFF 6.0 + NGRIDK 2 2 2 + NUM_DFT_ITER 100 + NUM_MAG_DIMS 1 + PW_CUTOFF 20.00 + SMEARING_WIDTH 0.025 + USE_SYMMETRY true + &END PARAMETERS &END PW_DFT - &DFT - &XC - &XC_FUNCTIONAL - &LDA_X - &END LDA_X - &LDA_C_PZ - &END LDA_C_PZ - &END XC_FUNCTIONAL - &END XC - &END DFT - &SUBSYS &CELL A [bohr] 7.89357814 3.94678907 3.94678907 @@ -50,10 +54,10 @@ &END CELL &COORD SCALED - Ni 0.0 0.0 0.0 0.0 0.0 4.0 - Ni 0.5 0.5 0.5 0.0 0.0 -4.0 - O 0.25 0.25 0.25 - O 0.75 0.75 0.75 + Ni 0.0 0.0 0.0 0.0 0.0 4.0 + Ni 0.5 0.5 0.5 0.0 0.0 -4.0 + O 0.25 0.25 0.25 + O 0.75 0.75 0.75 &END COORD &KIND Ni POTENTIAL UPF "ni_lda_v1.4.uspp.F.UPF.json" @@ -63,7 +67,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT NiO - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/SIRIUS/regtest-1/SrVO.inp b/tests/SIRIUS/regtest-1/SrVO.inp index ec97c9bd30..4e6829e4f7 100644 --- a/tests/SIRIUS/regtest-1/SrVO.inp +++ b/tests/SIRIUS/regtest-1/SrVO.inp @@ -1,47 +1,51 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT Gold +&END GLOBAL + &FORCE_EVAL METHOD SIRIUS + &DFT + &XC + &XC_FUNCTIONAL + &LDA_C_PZ + &END LDA_C_PZ + &LDA_X + &END LDA_X + &END XC_FUNCTIONAL + &END XC + &END DFT &PW_DFT &CONTROL - PROCESSING_UNIT cpu - STD_EVP_SOLVER_NAME lapack - GEN_EVP_SOLVER_NAME lapack - VERBOSITY 2 + GEN_EVP_SOLVER_NAME lapack + PROCESSING_UNIT cpu + STD_EVP_SOLVER_NAME lapack + VERBOSITY 2 &END CONTROL - &PARAMETERS - ELECTRONIC_STRUCTURE_METHOD pseudopotential - SMEARING_WIDTH 0.025 - USE_SYMMETRY true - NUM_MAG_DIMS 0 - NUM_FV_STATES 40 - GK_CUTOFF 6.0 - PW_CUTOFF 20.00 - NUM_DFT_ITER 100 - NGRIDK 2 2 2 - &END PARAMETERS &ITERATIVE_SOLVER - ENERGY_TOLERANCE 1e-5 - NUM_STEPS 20 - SUBSPACE_SIZE 4 - TYPE davidson - CONVERGE_BY_ENERGY 1 + CONVERGE_BY_ENERGY 1 + ENERGY_TOLERANCE 1e-5 + NUM_STEPS 20 + SUBSPACE_SIZE 4 + TYPE davidson &END ITERATIVE_SOLVER &MIXER - BETA 0.95 - TYPE broyden2 - MAX_HISTORY 8 + BETA 0.95 + MAX_HISTORY 8 + TYPE broyden2 &END MIXER + &PARAMETERS + ELECTRONIC_STRUCTURE_METHOD pseudopotential + GK_CUTOFF 6.0 + NGRIDK 2 2 2 + NUM_DFT_ITER 100 + NUM_FV_STATES 40 + NUM_MAG_DIMS 0 + PW_CUTOFF 20.00 + SMEARING_WIDTH 0.025 + USE_SYMMETRY true + &END PARAMETERS &END PW_DFT - &DFT - &XC - &XC_FUNCTIONAL - &LDA_X - &END LDA_X - &LDA_C_PZ - &END LDA_C_PZ - &END XC_FUNCTIONAL - &END XC - &END DFT - &SUBSYS &CELL A [bohr] 7.260327248 0.0 0.0 @@ -67,7 +71,3 @@ &END KIND &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT Gold - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/SWARM/regtest-glbopt-1/LJ10_mincrawl_1.inp b/tests/SWARM/regtest-glbopt-1/LJ10_mincrawl_1.inp index 22db8956ab..5c2ed5a149 100644 --- a/tests/SWARM/regtest-glbopt-1/LJ10_mincrawl_1.inp +++ b/tests/SWARM/regtest-glbopt-1/LJ10_mincrawl_1.inp @@ -1,58 +1,45 @@ &GLOBAL - PROJECT_NAME LJ10_mincrawl_1 - PROGRAM_NAME SWARM - RUN_TYPE NONE - SEED 42 + PROGRAM_NAME SWARM + PROJECT_NAME LJ10_mincrawl_1 + RUN_TYPE NONE + SEED 42 &END GLOBAL -&SWARM - BEHAVIOR GLOBAL_OPT - NUMBER_OF_WORKERS 1 - MAX_ITER 500 - &GLOBAL_OPT - E_TARGET -0.028421532 - METHOD MINIMA_CRAWLING - &HISTORY - ENERGY_PRECISION 1.0e-5 - FINGERPRINT_PRECISION 1.0e-2 - &END HISTORY - &END GLOBAL_OPT -&END SWARM - - &MOTION - &PRINT ! IO is expensive, turning everything off - &RESTART OFF - &END RESTART - &RESTART_HISTORY OFF - &END RESTART_HISTORY - &TRAJECTORY - !ADD_LAST NUMERIC - &EACH - GEO_OPT -1 - MD -1 - &END EACH - &END TRAJECTORY - &END PRINT - + &GEO_OPT + MAX_ITER 300 + OPTIMIZER BFGS + &BFGS + TRUST_RADIUS [angstrom] 0.1 + USE_RAT_FUN_OPT ! otherwise LJ particle sth. get too close. + &RESTART OFF + &END RESTART + &END BFGS + &CG + MAX_STEEP_STEPS 3 + &LINE_SEARCH + &GOLD + INITIAL_STEP 1.0e-2 + &END GOLD + &END LINE_SEARCH + &END CG + &PRINT + &PROGRAM_RUN_INFO OFF + &END PROGRAM_RUN_INFO + &END PRINT + &END GEO_OPT &MD ENSEMBLE NVE STEPS 1000 TIMESTEP 0.5 - - &VELOCITY_SOFTENING - STEPS 20 - ALPHA 1.0 - DELTA 0.01 - &END VELOCITY_SOFTENING - &PRINT - &ENERGY OFF - &END ENERGY + FORCE_LAST .TRUE. &CENTER_OF_MASS OFF &END CENTER_OF_MASS &COEFFICIENTS OFF &END COEFFICIENTS + &ENERGY OFF + &END ENERGY &PROGRAM_RUN_INFO OFF &END PROGRAM_RUN_INFO &ROTATIONAL_INFO OFF @@ -63,77 +50,64 @@ &END TEMP_KIND &TEMP_SHELL_KIND OFF &END TEMP_SHELL_KIND - FORCE_LAST .TRUE. &END PRINT + &VELOCITY_SOFTENING + ALPHA 1.0 + DELTA 0.01 + STEPS 20 + &END VELOCITY_SOFTENING &END MD - - &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 300 - &CG - MAX_STEEP_STEPS 3 - &LINE_SEARCH - &GOLD - INITIAL_STEP 1.0e-2 - &END GOLD - &END LINE_SEARCH - &END CG - &BFGS - TRUST_RADIUS [angstrom] 0.1 - USE_RAT_FUN_OPT ! otherwise LJ particle sth. get too close. - &RESTART OFF - &END RESTART - &END BFGS - &PRINT - &PROGRAM_RUN_INFO OFF - &END PROGRAM_RUN_INFO - &END PRINT - &END GEO_OPT - + &PRINT ! IO is expensive, turning everything off + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY + !ADD_LAST NUMERIC + &EACH + GEO_OPT -1 + MD -1 + &END EACH + &END TRAJECTORY + &END PRINT &END MOTION +&SWARM + BEHAVIOR GLOBAL_OPT + MAX_ITER 500 + NUMBER_OF_WORKERS 1 + &GLOBAL_OPT + E_TARGET -0.028421532 + METHOD MINIMA_CRAWLING + &HISTORY + ENERGY_PRECISION 1.0e-5 + FINGERPRINT_PRECISION 1.0e-2 + &END HISTORY + &END GLOBAL_OPT +&END SWARM + &FORCE_EVAL - &PRINT - &DISTRIBUTION OFF - &END DISTRIBUTION - &DISTRIBUTION1D OFF - &END DISTRIBUTION1D - &DISTRIBUTION2D OFF - &END DISTRIBUTION2D - &FORCES OFF - &END FORCES - &GRID_INFORMATION OFF - &END GRID_INFORMATION - &PROGRAM_RUN_INFO OFF - &END PROGRAM_RUN_INFO - &STRESS_TENSOR OFF - &END STRESS_TENSOR - &TOTAL_NUMBERS OFF - &END TOTAL_NUMBERS - &END PRINT - - METHOD FIST &MM &FORCEFIELD - &SPLINE - R0_NB 1.0E-10 ! solely MAX_SPLINE shall control spline range - EMAX_SPLINE [hartree] 1000 - EMAX_ACCURACY [hartree] 1000 ! yields r_min = 0.66 bohr - EPS_SPLINE [hartree] 1.0E-10 ! yields 1698 spline points - &END SPLINE - &NONBONDED - &LENNARD-JONES - atoms X X - EPSILON [hartree] 0.001 - SIGMA 1.0 - RCUT 25.0 - &END LENNARD-JONES - &END NONBONDED &CHARGE ATOM X CHARGE 0.0 &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS X X + EPSILON [hartree] 0.001 + RCUT 25.0 + SIGMA 1.0 + &END LENNARD-JONES + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 1000 ! yields r_min = 0.66 bohr + EMAX_SPLINE [hartree] 1000 + EPS_SPLINE [hartree] 1.0E-10 ! yields 1698 spline points + R0_NB 1.0E-10 ! solely MAX_SPLINE shall control spline range + &END SPLINE &END FORCEFIELD &NEIGHBOR_LISTS GEO_CHECK OFF @@ -166,33 +140,47 @@ &END SUBCELL &END PRINT &END MM + &PRINT + &DISTRIBUTION OFF + &END DISTRIBUTION + &DISTRIBUTION1D OFF + &END DISTRIBUTION1D + &DISTRIBUTION2D OFF + &END DISTRIBUTION2D + &FORCES OFF + &END FORCES + &GRID_INFORMATION OFF + &END GRID_INFORMATION + &PROGRAM_RUN_INFO OFF + &END PROGRAM_RUN_INFO + &STRESS_TENSOR OFF + &END STRESS_TENSOR + &TOTAL_NUMBERS OFF + &END TOTAL_NUMBERS + &END PRINT &SUBSYS &CELL - ABC [angstrom] 50.0 50.0 50.0 + ABC [angstrom] 50.0 50.0 50.0 !PERIODIC NONE - &END CELL - - &COORD - X 0.4589898422 0.6967471136 1.4966414161 - X 1.7810159326 0.6241736315 0.2505541610 - X 0.1800792183 1.4360203812 0.7133104604 - X 0.6907533252 0.4858379327 0.4287806799 - X 0.4848961364 -0.3602827169 1.1199932299 - X 1.4327710668 0.2177870536 1.2319379170 - X 0.5703803927 1.7787454084 1.7106241277 - X 1.2561570161 1.2871878862 0.9796453399 - X -0.2286542076 -0.0595967487 1.9261848287 - X 0.8736112905 -0.1066199530 2.1423278315 - &END COORD - + &END CELL + &COORD + X 0.4589898422 0.6967471136 1.4966414161 + X 1.7810159326 0.6241736315 0.2505541610 + X 0.1800792183 1.4360203812 0.7133104604 + X 0.6907533252 0.4858379327 0.4287806799 + X 0.4848961364 -0.3602827169 1.1199932299 + X 1.4327710668 0.2177870536 1.2319379170 + X 0.5703803927 1.7787454084 1.7106241277 + X 1.2561570161 1.2871878862 0.9796453399 + X -0.2286542076 -0.0595967487 1.9261848287 + X 0.8736112905 -0.1066199530 2.1423278315 + &END COORD + &KIND X + ELEMENT H + MASS 1.0 + &END KIND &TOPOLOGY CONNECTIVITY OFF &END TOPOLOGY - - &KIND X - ELEMENT H - MASS 1.0 - &END KIND &END SUBSYS &END FORCE_EVAL - diff --git a/tests/SWARM/regtest-glbopt-1/LJ10_minhop_1.inp b/tests/SWARM/regtest-glbopt-1/LJ10_minhop_1.inp index ad98204b0f..52ada9b6ac 100644 --- a/tests/SWARM/regtest-glbopt-1/LJ10_minhop_1.inp +++ b/tests/SWARM/regtest-glbopt-1/LJ10_minhop_1.inp @@ -1,58 +1,45 @@ &GLOBAL - PROJECT_NAME LJ10_minhop_1 - PROGRAM_NAME SWARM - RUN_TYPE NONE - SEED 42 + PROGRAM_NAME SWARM + PROJECT_NAME LJ10_minhop_1 + RUN_TYPE NONE + SEED 42 &END GLOBAL -&SWARM - BEHAVIOR GLOBAL_OPT - NUMBER_OF_WORKERS 1 - MAX_ITER 5 - &GLOBAL_OPT - E_TARGET -0.028421532 - METHOD MINIMA_HOPPING - &HISTORY - ENERGY_PRECISION 1.0e-5 - FINGERPRINT_PRECISION 1.0e-2 - &END HISTORY - &END GLOBAL_OPT -&END SWARM - - &MOTION - &PRINT ! IO is expensive, turning everything off - &RESTART OFF - &END RESTART - &RESTART_HISTORY OFF - &END RESTART_HISTORY - &TRAJECTORY - !ADD_LAST NUMERIC - &EACH - GEO_OPT -1 - MD -1 - &END EACH - &END TRAJECTORY - &END PRINT - + &GEO_OPT + MAX_ITER 300 + OPTIMIZER BFGS + &BFGS + TRUST_RADIUS [angstrom] 0.1 + USE_RAT_FUN_OPT ! otherwise LJ particle sth. get too close. + &RESTART OFF + &END RESTART + &END BFGS + &CG + MAX_STEEP_STEPS 3 + &LINE_SEARCH + &GOLD + INITIAL_STEP 1.0e-2 + &END GOLD + &END LINE_SEARCH + &END CG + &PRINT + &PROGRAM_RUN_INFO OFF + &END PROGRAM_RUN_INFO + &END PRINT + &END GEO_OPT &MD ENSEMBLE NVE STEPS 1000 TIMESTEP 0.5 - - &VELOCITY_SOFTENING - STEPS 20 - ALPHA 1.0 - DELTA 0.01 - &END VELOCITY_SOFTENING - &PRINT - &ENERGY OFF - &END ENERGY + FORCE_LAST .TRUE. &CENTER_OF_MASS OFF &END CENTER_OF_MASS &COEFFICIENTS OFF &END COEFFICIENTS + &ENERGY OFF + &END ENERGY &PROGRAM_RUN_INFO OFF &END PROGRAM_RUN_INFO &ROTATIONAL_INFO OFF @@ -63,77 +50,64 @@ &END TEMP_KIND &TEMP_SHELL_KIND OFF &END TEMP_SHELL_KIND - FORCE_LAST .TRUE. &END PRINT + &VELOCITY_SOFTENING + ALPHA 1.0 + DELTA 0.01 + STEPS 20 + &END VELOCITY_SOFTENING &END MD - - &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 300 - &CG - MAX_STEEP_STEPS 3 - &LINE_SEARCH - &GOLD - INITIAL_STEP 1.0e-2 - &END GOLD - &END LINE_SEARCH - &END CG - &BFGS - TRUST_RADIUS [angstrom] 0.1 - USE_RAT_FUN_OPT ! otherwise LJ particle sth. get too close. - &RESTART OFF - &END RESTART - &END BFGS - &PRINT - &PROGRAM_RUN_INFO OFF - &END PROGRAM_RUN_INFO - &END PRINT - &END GEO_OPT - + &PRINT ! IO is expensive, turning everything off + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY + !ADD_LAST NUMERIC + &EACH + GEO_OPT -1 + MD -1 + &END EACH + &END TRAJECTORY + &END PRINT &END MOTION +&SWARM + BEHAVIOR GLOBAL_OPT + MAX_ITER 5 + NUMBER_OF_WORKERS 1 + &GLOBAL_OPT + E_TARGET -0.028421532 + METHOD MINIMA_HOPPING + &HISTORY + ENERGY_PRECISION 1.0e-5 + FINGERPRINT_PRECISION 1.0e-2 + &END HISTORY + &END GLOBAL_OPT +&END SWARM + &FORCE_EVAL - &PRINT - &DISTRIBUTION OFF - &END DISTRIBUTION - &DISTRIBUTION1D OFF - &END DISTRIBUTION1D - &DISTRIBUTION2D OFF - &END DISTRIBUTION2D - &FORCES OFF - &END FORCES - &GRID_INFORMATION OFF - &END GRID_INFORMATION - &PROGRAM_RUN_INFO OFF - &END PROGRAM_RUN_INFO - &STRESS_TENSOR OFF - &END STRESS_TENSOR - &TOTAL_NUMBERS OFF - &END TOTAL_NUMBERS - &END PRINT - - METHOD FIST &MM &FORCEFIELD - &SPLINE - R0_NB 1.0E-10 ! solely MAX_SPLINE shall control spline range - EMAX_SPLINE [hartree] 1000 - EMAX_ACCURACY [hartree] 1000 ! yields r_min = 0.66 bohr - EPS_SPLINE [hartree] 1.0E-10 ! yields 1698 spline points - &END SPLINE - &NONBONDED - &LENNARD-JONES - atoms X X - EPSILON [hartree] 0.001 - SIGMA 1.0 - RCUT 25.0 - &END LENNARD-JONES - &END NONBONDED &CHARGE ATOM X CHARGE 0.0 &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS X X + EPSILON [hartree] 0.001 + RCUT 25.0 + SIGMA 1.0 + &END LENNARD-JONES + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 1000 ! yields r_min = 0.66 bohr + EMAX_SPLINE [hartree] 1000 + EPS_SPLINE [hartree] 1.0E-10 ! yields 1698 spline points + R0_NB 1.0E-10 ! solely MAX_SPLINE shall control spline range + &END SPLINE &END FORCEFIELD &NEIGHBOR_LISTS GEO_CHECK OFF @@ -166,33 +140,47 @@ &END SUBCELL &END PRINT &END MM + &PRINT + &DISTRIBUTION OFF + &END DISTRIBUTION + &DISTRIBUTION1D OFF + &END DISTRIBUTION1D + &DISTRIBUTION2D OFF + &END DISTRIBUTION2D + &FORCES OFF + &END FORCES + &GRID_INFORMATION OFF + &END GRID_INFORMATION + &PROGRAM_RUN_INFO OFF + &END PROGRAM_RUN_INFO + &STRESS_TENSOR OFF + &END STRESS_TENSOR + &TOTAL_NUMBERS OFF + &END TOTAL_NUMBERS + &END PRINT &SUBSYS &CELL - ABC [angstrom] 50.0 50.0 50.0 + ABC [angstrom] 50.0 50.0 50.0 !PERIODIC NONE - &END CELL - - &COORD - X 0.4589898422 0.6967471136 1.4966414161 - X 1.7810159326 0.6241736315 0.2505541610 - X 0.1800792183 1.4360203812 0.7133104604 - X 0.6907533252 0.4858379327 0.4287806799 - X 0.4848961364 -0.3602827169 1.1199932299 - X 1.4327710668 0.2177870536 1.2319379170 - X 0.5703803927 1.7787454084 1.7106241277 - X 1.2561570161 1.2871878862 0.9796453399 - X -0.2286542076 -0.0595967487 1.9261848287 - X 0.8736112905 -0.1066199530 2.1423278315 - &END COORD - + &END CELL + &COORD + X 0.4589898422 0.6967471136 1.4966414161 + X 1.7810159326 0.6241736315 0.2505541610 + X 0.1800792183 1.4360203812 0.7133104604 + X 0.6907533252 0.4858379327 0.4287806799 + X 0.4848961364 -0.3602827169 1.1199932299 + X 1.4327710668 0.2177870536 1.2319379170 + X 0.5703803927 1.7787454084 1.7106241277 + X 1.2561570161 1.2871878862 0.9796453399 + X -0.2286542076 -0.0595967487 1.9261848287 + X 0.8736112905 -0.1066199530 2.1423278315 + &END COORD + &KIND X + ELEMENT H + MASS 1.0 + &END KIND &TOPOLOGY CONNECTIVITY OFF &END TOPOLOGY - - &KIND X - ELEMENT H - MASS 1.0 - &END KIND &END SUBSYS &END FORCE_EVAL - diff --git a/tests/SWARM/regtest-glbopt-1/LJ10_minhop_2.inp b/tests/SWARM/regtest-glbopt-1/LJ10_minhop_2.inp index 5dabd37d79..2e5b375e36 100644 --- a/tests/SWARM/regtest-glbopt-1/LJ10_minhop_2.inp +++ b/tests/SWARM/regtest-glbopt-1/LJ10_minhop_2.inp @@ -1,59 +1,45 @@ &GLOBAL - PROJECT_NAME LJ10_minhop_2 - PROGRAM_NAME SWARM - RUN_TYPE NONE - SEED 42 + PROGRAM_NAME SWARM + PROJECT_NAME LJ10_minhop_2 + RUN_TYPE NONE + SEED 42 &END GLOBAL -&SWARM - BEHAVIOR GLOBAL_OPT - NUMBER_OF_WORKERS 1 - REPLAY_COMMUNICATION_LOG LJ10_minhop_1.comlog - MAX_ITER 100 - &GLOBAL_OPT - E_TARGET -0.028421532 - METHOD MINIMA_HOPPING - &HISTORY - ENERGY_PRECISION 1.0e-5 - FINGERPRINT_PRECISION 1.0e-2 - &END HISTORY - &END GLOBAL_OPT -&END SWARM - - &MOTION - &PRINT ! IO is expensive, turning everything off - &RESTART OFF - &END RESTART - &RESTART_HISTORY OFF - &END RESTART_HISTORY - &TRAJECTORY - !ADD_LAST NUMERIC - &EACH - GEO_OPT -1 - MD -1 - &END EACH - &END TRAJECTORY - &END PRINT - + &GEO_OPT + MAX_ITER 300 + OPTIMIZER BFGS + &BFGS + TRUST_RADIUS [angstrom] 0.1 + USE_RAT_FUN_OPT ! otherwise LJ particle sth. get too close. + &RESTART OFF + &END RESTART + &END BFGS + &CG + MAX_STEEP_STEPS 3 + &LINE_SEARCH + &GOLD + INITIAL_STEP 1.0e-2 + &END GOLD + &END LINE_SEARCH + &END CG + &PRINT + &PROGRAM_RUN_INFO OFF + &END PROGRAM_RUN_INFO + &END PRINT + &END GEO_OPT &MD ENSEMBLE NVE STEPS 1000 TIMESTEP 0.5 - - &VELOCITY_SOFTENING - STEPS 20 - ALPHA 1.0 - DELTA 0.01 - &END VELOCITY_SOFTENING - &PRINT - &ENERGY OFF - &END ENERGY + FORCE_LAST .TRUE. &CENTER_OF_MASS OFF &END CENTER_OF_MASS &COEFFICIENTS OFF &END COEFFICIENTS + &ENERGY OFF + &END ENERGY &PROGRAM_RUN_INFO OFF &END PROGRAM_RUN_INFO &ROTATIONAL_INFO OFF @@ -64,77 +50,65 @@ &END TEMP_KIND &TEMP_SHELL_KIND OFF &END TEMP_SHELL_KIND - FORCE_LAST .TRUE. &END PRINT + &VELOCITY_SOFTENING + ALPHA 1.0 + DELTA 0.01 + STEPS 20 + &END VELOCITY_SOFTENING &END MD - - &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 300 - &CG - MAX_STEEP_STEPS 3 - &LINE_SEARCH - &GOLD - INITIAL_STEP 1.0e-2 - &END GOLD - &END LINE_SEARCH - &END CG - &BFGS - TRUST_RADIUS [angstrom] 0.1 - USE_RAT_FUN_OPT ! otherwise LJ particle sth. get too close. - &RESTART OFF - &END RESTART - &END BFGS - &PRINT - &PROGRAM_RUN_INFO OFF - &END PROGRAM_RUN_INFO - &END PRINT - &END GEO_OPT - + &PRINT ! IO is expensive, turning everything off + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &TRAJECTORY + !ADD_LAST NUMERIC + &EACH + GEO_OPT -1 + MD -1 + &END EACH + &END TRAJECTORY + &END PRINT &END MOTION +&SWARM + BEHAVIOR GLOBAL_OPT + MAX_ITER 100 + NUMBER_OF_WORKERS 1 + REPLAY_COMMUNICATION_LOG LJ10_minhop_1.comlog + &GLOBAL_OPT + E_TARGET -0.028421532 + METHOD MINIMA_HOPPING + &HISTORY + ENERGY_PRECISION 1.0e-5 + FINGERPRINT_PRECISION 1.0e-2 + &END HISTORY + &END GLOBAL_OPT +&END SWARM + &FORCE_EVAL - &PRINT - &DISTRIBUTION OFF - &END DISTRIBUTION - &DISTRIBUTION1D OFF - &END DISTRIBUTION1D - &DISTRIBUTION2D OFF - &END DISTRIBUTION2D - &FORCES OFF - &END FORCES - &GRID_INFORMATION OFF - &END GRID_INFORMATION - &PROGRAM_RUN_INFO OFF - &END PROGRAM_RUN_INFO - &STRESS_TENSOR OFF - &END STRESS_TENSOR - &TOTAL_NUMBERS OFF - &END TOTAL_NUMBERS - &END PRINT - - METHOD FIST &MM &FORCEFIELD - &SPLINE - R0_NB 1.0E-10 ! solely MAX_SPLINE shall control spline range - EMAX_SPLINE [hartree] 1000 - EMAX_ACCURACY [hartree] 1000 ! yields r_min = 0.66 bohr - EPS_SPLINE [hartree] 1.0E-10 ! yields 1698 spline points - &END SPLINE - &NONBONDED - &LENNARD-JONES - atoms X X - EPSILON [hartree] 0.001 - SIGMA 1.0 - RCUT 25.0 - &END LENNARD-JONES - &END NONBONDED &CHARGE ATOM X CHARGE 0.0 &END CHARGE + &NONBONDED + &LENNARD-JONES + ATOMS X X + EPSILON [hartree] 0.001 + RCUT 25.0 + SIGMA 1.0 + &END LENNARD-JONES + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 1000 ! yields r_min = 0.66 bohr + EMAX_SPLINE [hartree] 1000 + EPS_SPLINE [hartree] 1.0E-10 ! yields 1698 spline points + R0_NB 1.0E-10 ! solely MAX_SPLINE shall control spline range + &END SPLINE &END FORCEFIELD &NEIGHBOR_LISTS GEO_CHECK OFF @@ -167,33 +141,47 @@ &END SUBCELL &END PRINT &END MM + &PRINT + &DISTRIBUTION OFF + &END DISTRIBUTION + &DISTRIBUTION1D OFF + &END DISTRIBUTION1D + &DISTRIBUTION2D OFF + &END DISTRIBUTION2D + &FORCES OFF + &END FORCES + &GRID_INFORMATION OFF + &END GRID_INFORMATION + &PROGRAM_RUN_INFO OFF + &END PROGRAM_RUN_INFO + &STRESS_TENSOR OFF + &END STRESS_TENSOR + &TOTAL_NUMBERS OFF + &END TOTAL_NUMBERS + &END PRINT &SUBSYS &CELL - ABC [angstrom] 50.0 50.0 50.0 + ABC [angstrom] 50.0 50.0 50.0 !PERIODIC NONE - &END CELL - - &COORD - X 0.4589898422 0.6967471136 1.4966414161 - X 1.7810159326 0.6241736315 0.2505541610 - X 0.1800792183 1.4360203812 0.7133104604 - X 0.6907533252 0.4858379327 0.4287806799 - X 0.4848961364 -0.3602827169 1.1199932299 - X 1.4327710668 0.2177870536 1.2319379170 - X 0.5703803927 1.7787454084 1.7106241277 - X 1.2561570161 1.2871878862 0.9796453399 - X -0.2286542076 -0.0595967487 1.9261848287 - X 0.8736112905 -0.1066199530 2.1423278315 - &END COORD - + &END CELL + &COORD + X 0.4589898422 0.6967471136 1.4966414161 + X 1.7810159326 0.6241736315 0.2505541610 + X 0.1800792183 1.4360203812 0.7133104604 + X 0.6907533252 0.4858379327 0.4287806799 + X 0.4848961364 -0.3602827169 1.1199932299 + X 1.4327710668 0.2177870536 1.2319379170 + X 0.5703803927 1.7787454084 1.7106241277 + X 1.2561570161 1.2871878862 0.9796453399 + X -0.2286542076 -0.0595967487 1.9261848287 + X 0.8736112905 -0.1066199530 2.1423278315 + &END COORD + &KIND X + ELEMENT H + MASS 1.0 + &END KIND &TOPOLOGY CONNECTIVITY OFF &END TOPOLOGY - - &KIND X - ELEMENT H - MASS 1.0 - &END KIND &END SUBSYS &END FORCE_EVAL - diff --git a/tests/TAMC/regtest/dimer.inp b/tests/TAMC/regtest/dimer.inp index e6c9e76fe0..c6386c83a2 100644 --- a/tests/TAMC/regtest/dimer.inp +++ b/tests/TAMC/regtest/dimer.inp @@ -20,283 +20,278 @@ @set N 1 ! the length of the mini-trajectory @set M 2 ! number of cycles/steps for the HMC part @set Temp 25 ! physical system temperature +&GLOBAL + ECHO_INPUT yes + PREFERRED_FFT_LIBRARY FFTSG + ! Run_type MD + ! Run_type GEOMETRY_OPTIMIZATION + PRINT_LEVEL low + PROJECT ${name} + ! Run_type ENERGY_Force + RUN_TYPE TAMC + WALLTIME 3600 + &PRINT + FILENAME =./${name} + &END PRINT +&END GLOBAL -&Global - Project ${name} -! Run_type ENERGY_Force - Run_type TAMC -! Run_type MD -! Run_type GEOMETRY_OPTIMIZATION - Print_Level low - Echo_input yes - Preferred_FFT_library FFTSG - &Print - filename =./${name} - &end print - walltime 3600 -&End Global #defines how forces are evaluated -&Force_eval - Method QS ! what is the method used for computing the energy - Stress_tensor analytical - &DFT ! dft settings - Charge 0 +&FORCE_EVAL + METHOD QS ! what is the method used for computing the energy + STRESS_TENSOR analytical + &DFT ! dft settings BASIS_SET_FILE_NAME BASIS_SET + CHARGE 0 POTENTIAL_FILE_NAME POTENTIAL - &QS - Eps_default 1.0e-12 - Extrapolation ASPC - Extrapolation_order 3 - Method ${method} - - &DFTB - Self_consistent T - Dispersion T - Orthogonal_basis F - DO_EWALD T - &Parameter - Param_file_path params_scc - Param_file_name scc_parameter - UFF_force_field uff_table - &End Parameter - &End DFTB - - &End QS - - &XC ! exchange and correlation functionals - &XC_Functional HCTH120 - &HCTH T - Parameter_set 120 - &End HCTH - &End XC_Functional - &End XC - - &SCF ! the scf settings... - Max_SCF 20 - Eps_SCF 1.e-1 - SCF_Guess Atomic - &OT T ! orbital transformation settings - Preconditioner Full_single_inverse - Minimizer CG - &End OT - &Outer_SCF On - Eps_scf 1.0E-1 - Max_scf 5 - &End Outer_SCF - &Print - &Restart - &Each - QS_SCF 0 - GEO_OPT 1 - MD ${pfreq} - &End Each - Add_last Numeric - &End restart - &End Print - &Mixing - Method Pulay_Mixing - Pulay_alpha 0.3 - Pulay_beta 0.5 - NMixing 1 - NBuffer 5 - &end Mixing - &End SCF - &Mgrid - Cutoff 50 - &end mgrid - &Poisson - Periodic None - Poisson_Solver MT + &LOCALIZE True + EPS_LOCALIZATION 1.0e-4 + EPS_OCCUPATION 1.0e-6 + MIN_OR_MAX SpreadMin + RESTART false + STATES Occupied + USE_HISTORY true + &PRINT + &MOLECULAR_DIPOLES Off + ADD_LAST numeric + PERIODIC ${period} + REFERENCE zero + REFERENCE_POINT 0.0 0.0 0.0 + &EACH + MD 10 + &END EACH + &END MOLECULAR_DIPOLES + &MOLECULAR_STATES off + ADD_LAST numeric + &EACH + MD 10 + &END EACH + &END MOLECULAR_STATES + &TOTAL_DIPOLE On + ADD_LAST numeric + PERIODIC ${period} + REFERENCE zero + REFERENCE_POINT 0.0 0.0 0.0 + &EACH + MD 10 + &END EACH + &END TOTAL_DIPOLE + &WANNIER_CENTERS + ADD_LAST numeric + FORMAT xyz + IONS+CENTERS true + &EACH + MD 1 + &END EACH + &END WANNIER_CENTERS + &WANNIER_STATES on + ADD_LAST numeric + &EACH + MD 1 + &END EACH + &END WANNIER_STATES + &END PRINT + &END LOCALIZE + &MGRID + CUTOFF 50 + &END MGRID + &POISSON + PERIODIC None + POISSON_SOLVER MT &MT - &end MT - &end poisson - &Localize True - Eps_localization 1.0e-4 - Eps_occupation 1.0e-6 - Min_or_Max SpreadMin - Restart false - States Occupied - Use_History true - &Print - &Wannier_Centers - Format xyz - Ions+Centers true - &each - MD 1 - &end each - Add_last numeric - &end Wannier_Centers - &Total_dipole On - Periodic ${period} - Reference zero - reference_point 0.0 0.0 0.0 - &each - MD 10 - &end each - Add_last numeric - &end total_dipole - &molecular_dipoles Off - Periodic ${period} - Reference zero - reference_point 0.0 0.0 0.0 - &each - MD 10 - &end each - Add_last numeric - &end molecular_dipoles - &wannier_states on - &each - MD 1 - &end each - add_last numeric - &end wannier_states - &molecular_states off - &each - MD 10 - &end each - add_last numeric - &end molecular_states - &end - &end Localize - &Print - &MO_Cubes Medium - &each + &END MT + &END POISSON + &PRINT + &EFIELD_CUBE Medium + ADD_LAST Numeric + &EACH + MD ${pfreq} + &END EACH + &END EFIELD_CUBE + &E_DENSITY_CUBE Medium + ADD_LAST Numeric + &EACH + MD ${pfreq} + &END EACH + &END E_DENSITY_CUBE + &MO_CUBES Medium + ADD_LAST Numeric + &EACH MD 1 - &end Each - Add_last Numeric - &end MO_Cubes - &E_Density_Cube Medium - &each + &END EACH + &END MO_CUBES + &TOT_DENSITY_CUBE Medium + ADD_LAST Numeric + &EACH MD ${pfreq} - &end Each - Add_last Numeric - &end E_Density_Cube - &Tot_density_cube Medium - &each + &END EACH + &END TOT_DENSITY_CUBE + &V_HARTREE_CUBE Medium + ADD_LAST Numeric + &EACH MD ${pfreq} - &end Each - Add_last Numeric - &end tot_density_cube - &V_Hartree_Cube Medium - &each - MD ${pfreq} - &end Each - Add_last Numeric - &end V_Hartree_Cube - &EFIELD_Cube Medium - &each - MD ${pfreq} - &end Each - Add_last Numeric - &end EFIELD_Cube - &end Print - &End DFT - &Subsys - &cell + &END EACH + &END V_HARTREE_CUBE + &END PRINT + &QS + EPS_DEFAULT 1.0e-12 + EXTRAPOLATION ASPC + EXTRAPOLATION_ORDER 3 + METHOD ${method} + &DFTB + DISPERSION T + DO_EWALD T + ORTHOGONAL_BASIS F + SELF_CONSISTENT T + &PARAMETER + PARAM_FILE_NAME scc_parameter + PARAM_FILE_PATH params_scc + UFF_FORCE_FIELD uff_table + &END PARAMETER + &END DFTB + &END QS + &SCF ! the scf settings... + EPS_SCF 1.e-1 + MAX_SCF 20 + SCF_GUESS Atomic + &MIXING + METHOD Pulay_Mixing + NBUFFER 5 + NMIXING 1 + PULAY_ALPHA 0.3 + PULAY_BETA 0.5 + &END MIXING + &OT T ! orbital transformation settings + MINIMIZER CG + PRECONDITIONER Full_single_inverse + &END OT + &OUTER_SCF On + EPS_SCF 1.0E-1 + MAX_SCF 5 + &END OUTER_SCF + &PRINT + &RESTART + ADD_LAST Numeric + &EACH + GEO_OPT 1 + MD ${pfreq} + QS_SCF 0 + &END EACH + &END RESTART + &END PRINT + &END SCF + &XC ! exchange and correlation functionals + &XC_FUNCTIONAL HCTH120 + &HCTH T + PARAMETER_SET 120 + &END HCTH + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL ABC [angstrom] 6.0 6.0 6.0 - alpha_beta_gamma 90.0 90.0 90.0 - Periodic xyz - &end cell - &topology - coord_file_format xyz - coord_file_name dimer.xyz - ¢er_coordinates off - &end center_coordinates - &MOL_SET - &MOLECULE - NMOL 1 - CONN_FILE_NAME topology_atoms.psf - &END Molecule - &END MOL_SET - CONNECTIVITY MOL_SET - &end topology - - &kind O - Basis_set DZVP-GTH-PADE - Potential GTH-HCTH120-q6 - &end kind - &kind H - Basis_set DZVP-GTH-PADE - Potential GTH-HCTH120-q1 - &end kind - &colvar + ALPHA_BETA_GAMMA 90.0 90.0 90.0 + PERIODIC xyz + &END CELL + &COLVAR &HBP - NPOINTS 1 ATOMS 4 5 1 - &end HBP - &end colvar - &end subsys -&End Force_eval -&Motion - &Geo_Opt - Max_Iter 1000 - Max_Force 4.5e-4 - Max_Dr 3.0e-3 - Optimizer LBFGS - &end Geo_Opt - &MD - Timestep ${dt} - Time_Start_Val 0.0 - Steps ${N} - Ensemble NVE - Temperature ${Temp} - &Thermostat - &Nose - length 3 - yoshida 3 - Timecon 1000.0 - MTS 2 - &end Nose - &End Thermostat - &End MD - &MC - Ensemble Traditional - Nstep ${M} - Iprint 1 - RANDOMTOSKIP 0 - &End MC - &Free_Energy Metadyn - &Metadyn - Lagrange true - Langevin true - Temperature ${Tz} - Temp_Tol 2000.0 - TAMCSteps ${Nz} - Timestep ${dtz} - &Metavar - Lambda ${zk} - Mass ${zmass} - Gamma ${zgamma} - Scale 1.0 - Colvar 1 - &end metavar + NPOINTS 1 + &END HBP + &END COLVAR + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-HCTH120-q6 + &END KIND + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-HCTH120-q1 + &END KIND + &TOPOLOGY + CONNECTIVITY MOL_SET + COORD_FILE_FORMAT xyz + COORD_FILE_NAME dimer.xyz + &CENTER_COORDINATES off + &END CENTER_COORDINATES + &MOL_SET + &MOLECULE + CONN_FILE_NAME topology_atoms.psf + NMOL 1 + &END MOLECULE + &END MOL_SET + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL + +&MOTION + &FREE_ENERGY Metadyn + &METADYN + LAGRANGE true + LANGEVIN true + TAMCSTEPS ${Nz} + TEMPERATURE ${Tz} + TEMP_TOL 2000.0 + TIMESTEP ${dtz} &EXT_LAGRANGE_SS0 0.44025202 &END EXT_LAGRANGE_SS0 - &Print - &Colvar - &Each + &METAVAR + COLVAR 1 + GAMMA ${zgamma} + LAMBDA ${zk} + MASS ${zmass} + SCALE 1.0 + &END METAVAR + &PRINT + &COLVAR + &EACH MD 1 - &End each - &end colvar - &End print - &End Metadyn - &End Free_energy - &print - &Trajectory - filename trajectory.xyz - format xyz - &Each + &END EACH + &END COLVAR + &END PRINT + &END METADYN + &END FREE_ENERGY + &GEO_OPT + MAX_DR 3.0e-3 + MAX_FORCE 4.5e-4 + MAX_ITER 1000 + OPTIMIZER LBFGS + &END GEO_OPT + &MC + ENSEMBLE Traditional + IPRINT 1 + NSTEP ${M} + RANDOMTOSKIP 0 + &END MC + &MD + ENSEMBLE NVE + STEPS ${N} + TEMPERATURE ${Temp} + TIMESTEP ${dt} + TIME_START_VAL 0.0 + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON 1000.0 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &TRAJECTORY + FILENAME trajectory.xyz + FORMAT xyz + &EACH MD 10 - &end each - &end trajectory - &Velocities - filename velocity.xyz - format xyz - &Each + &END EACH + &END TRAJECTORY + &VELOCITIES + FILENAME velocity.xyz + FORMAT xyz + &EACH MD 10 - &End each - &end velocities - &End print -&End Motion - + &END EACH + &END VELOCITIES + &END PRINT +&END MOTION diff --git a/tests/TMC/regtest/H2O.inp b/tests/TMC/regtest/H2O.inp index 58ee7fc700..d531d0e552 100644 --- a/tests/TMC/regtest/H2O.inp +++ b/tests/TMC/regtest/H2O.inp @@ -1,10 +1,25 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_TMC + RUN_TYPE TMC + WALLTIME 10 + #TRACE +&END GLOBAL + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &SPLINE - EMAX_SPLINE 1000000.0 - &END + &BEND + ATOMS H O H + K 0.05 + THETA0 1.82422 + &END BEND + &BOND + ATOMS O H + K 0.05 + R0 0.97572 + &END BOND &CHARGE ATOM O CHARGE -0.8476 @@ -13,42 +28,35 @@ ATOM H CHARGE 0.4238 &END CHARGE - &BOND - ATOMS O H - K 0.05 - R0 0.97572 - &END BOND - &BEND - ATOMS H O H - K 0.05 - THETA0 1.82422 - &END BEND &NONBONDED &LENNARD-JONES - ATOMS O O + ATOMS O O EPSILON 78.19580 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &LENNARD-JONES - ATOMS O H + ATOMS O H EPSILON 0.0 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &LENNARD-JONES - ATOMS H H + ATOMS H H EPSILON 0.0 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &END NONBONDED + &SPLINE + EMAX_SPLINE 1000000.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .40 EWALD_ACCURACY 1.0E-2 + EWALD_TYPE ewald GMAX 11 &END EWALD &END POISSON @@ -58,43 +66,36 @@ ABC 13.5 13.5 13.5 &END CELL &COORD - O 11.667599837210 7.964352234664 0.059453614019 - H 10.873359634781 8.005423314626 0.665667823055 - H 11.364979095795 7.770411108906 -0.873716837951 - O 2.314161441602 5.011228167767 2.784706973673 - H 1.663128370368 5.686998340596 3.130381117447 - H 2.659721328394 5.306531429441 1.893985965664 - O 10.262864742466 5.548805003571 11.360725453725 - H 10.424041748648 4.666485986338 11.802918991113 - H 9.436479204754 5.494708086386 10.800225647804 - O 5.937092785694 12.752770338234 7.554822749656 - H 6.459679552548 12.731874699056 8.407152758147 - H 6.560379344025 12.890048310674 6.784973290144 - O 1.052476316752 3.192494253568 0.284763135867 - H 1.009686510209 3.892635795528 0.997483876183 - H 1.385134340137 3.601676794269 -0.564888471374 - O 11.621014134223 7.899470257763 6.835708666826 - H 10.723243819476 8.290315257093 7.038806299646 - H 12.107936378358 8.496446358905 6.198114886544 - O 3.255054397643 5.532098285916 13.500752220167 - H 3.169785700155 4.860242146843 12.764995074351 - H 3.889107504717 6.253294143532 13.221731148935 + O 11.667599837210 7.964352234664 0.059453614019 + H 10.873359634781 8.005423314626 0.665667823055 + H 11.364979095795 7.770411108906 -0.873716837951 + O 2.314161441602 5.011228167767 2.784706973673 + H 1.663128370368 5.686998340596 3.130381117447 + H 2.659721328394 5.306531429441 1.893985965664 + O 10.262864742466 5.548805003571 11.360725453725 + H 10.424041748648 4.666485986338 11.802918991113 + H 9.436479204754 5.494708086386 10.800225647804 + O 5.937092785694 12.752770338234 7.554822749656 + H 6.459679552548 12.731874699056 8.407152758147 + H 6.560379344025 12.890048310674 6.784973290144 + O 1.052476316752 3.192494253568 0.284763135867 + H 1.009686510209 3.892635795528 0.997483876183 + H 1.385134340137 3.601676794269 -0.564888471374 + O 11.621014134223 7.899470257763 6.835708666826 + H 10.723243819476 8.290315257093 7.038806299646 + H 12.107936378358 8.496446358905 6.198114886544 + O 3.255054397643 5.532098285916 13.500752220167 + H 3.169785700155 4.860242146843 12.764995074351 + H 3.889107504717 6.253294143532 13.221731148935 &END COORD &TOPOLOGY CONNECTIVITY MOL_SET &MOL_SET &MOLECULE - NMOL 7 CONN_FILE_NAME topology_fist_WAT.psf - &END - &END - &END + NMOL 7 + &END MOLECULE + &END MOL_SET + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_TMC - RUN_TYPE TMC - PRINT_LEVEL LOW - WALLTIME 10 - #TRACE -&END GLOBAL diff --git a/tests/TMC/regtest/H2O_NH4.inp b/tests/TMC/regtest/H2O_NH4.inp index 3387b57a0a..d73949fd02 100644 --- a/tests/TMC/regtest/H2O_NH4.inp +++ b/tests/TMC/regtest/H2O_NH4.inp @@ -1,10 +1,35 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O_TMC + RUN_TYPE TMC + WALLTIME 10 + #TRACE +&END GLOBAL + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &SPLINE - EMAX_SPLINE 1000000.0 - &END + &BEND + ATOMS H O H + K 0.05 + THETA0 1.82422 + &END BEND + &BEND + ATOMS H N H + K 0.05 + THETA0 1.82422 + &END BEND + &BOND + ATOMS O H + K 0.05 + R0 0.97572 + &END BOND + &BOND + ATOMS N H + K 0.05 + R0 0.97572 + &END BOND &CHARGE ATOM O CHARGE -0.8476 @@ -17,70 +42,53 @@ ATOM N CHARGE -1.0 &END CHARGE - &BOND - ATOMS O H - K 0.05 - R0 0.97572 - &END BOND - &BEND - ATOMS H O H - K 0.05 - THETA0 1.82422 - &END BEND - &BOND - ATOMS N H - K 0.05 - R0 0.97572 - &END BOND - &BEND - ATOMS H N H - K 0.05 - THETA0 1.82422 - &END BEND &NONBONDED &LENNARD-JONES - ATOMS O O + ATOMS O O EPSILON 78.19580 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &LENNARD-JONES - ATOMS O H + ATOMS O H EPSILON 0.0 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &LENNARD-JONES - ATOMS H H + ATOMS H H EPSILON 0.0 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &LENNARD-JONES ATOMS N N EPSILON 78.19580 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &LENNARD-JONES ATOMS N H EPSILON 0.0 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &LENNARD-JONES ATOMS O N EPSILON 0.0 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &END NONBONDED + &SPLINE + EMAX_SPLINE 1000000.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .40 EWALD_ACCURACY 1.0E-2 + EWALD_TYPE ewald GMAX 11 &END EWALD &END POISSON @@ -90,35 +98,28 @@ ABC 13.5 13.5 13.5 &END CELL &COORD - O 2.00000000 0.00001933 -0.11169231 H2O - H 2.00000000 -0.74776929 0.49834558 H2O - H 2.00000000 0.74773778 0.49844487 H2O - O -0.00000000 0.00001933 -0.11169231 H2O - H -0.00000000 -0.74776929 0.49834558 H2O - H -0.00000000 0.74773778 0.49844487 H2O - N 0.00000000 0.02581810 4.91169188 NH4 - H 0.00000000 1.02507555 5.02787619 NH4 - H 0.86459891 -0.47494074 5.02716690 NH4 - H -0.86459891 -0.47494074 5.02716690 NH4 - O -2.00000000 0.00001933 -0.11169231 H2O - H -2.00000000 -0.74776929 0.49834558 H2O - H -2.00000000 0.74773778 0.49844487 H2O + O 2.00000000 0.00001933 -0.11169231 H2O + H 2.00000000 -0.74776929 0.49834558 H2O + H 2.00000000 0.74773778 0.49844487 H2O + O -0.00000000 0.00001933 -0.11169231 H2O + H -0.00000000 -0.74776929 0.49834558 H2O + H -0.00000000 0.74773778 0.49844487 H2O + N 0.00000000 0.02581810 4.91169188 NH4 + H 0.00000000 1.02507555 5.02787619 NH4 + H 0.86459891 -0.47494074 5.02716690 NH4 + H -0.86459891 -0.47494074 5.02716690 NH4 + O -2.00000000 0.00001933 -0.11169231 H2O + H -2.00000000 -0.74776929 0.49834558 H2O + H -2.00000000 0.74773778 0.49844487 H2O &END COORD -# &TOPOLOGY -# CONNECTIVITY MOL_SET -# &MOL_SET -# &MOLECULE -# NMOL 7 -# CONN_FILE_NAME topology_fist_WAT.psf -# &END -# &END -# &END + # &TOPOLOGY + # CONNECTIVITY MOL_SET + # &MOL_SET + # &MOLECULE + # NMOL 7 + # CONN_FILE_NAME topology_fist_WAT.psf + # &END + # &END + # &END &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_TMC - RUN_TYPE TMC - PRINT_LEVEL MEDIUM - WALLTIME 10 - #TRACE -&END GLOBAL diff --git a/tests/TMC/regtest/H2O_ice.inp b/tests/TMC/regtest/H2O_ice.inp index d59e8823c2..069b835015 100644 --- a/tests/TMC/regtest/H2O_ice.inp +++ b/tests/TMC/regtest/H2O_ice.inp @@ -1,10 +1,25 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_TMC + RUN_TYPE TMC + WALLTIME 10 + #TRACE +&END GLOBAL + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &SPLINE - EMAX_SPLINE 1000000.0 - &END + &BEND + ATOMS H O H + K 0.05 + THETA0 1.82422 + &END BEND + &BOND + ATOMS O H + K 0.05 + R0 0.97572 + &END BOND &CHARGE ATOM O CHARGE -0.8476 @@ -13,42 +28,35 @@ ATOM H CHARGE 0.4238 &END CHARGE - &BOND - ATOMS O H - K 0.05 - R0 0.97572 - &END BOND - &BEND - ATOMS H O H - K 0.05 - THETA0 1.82422 - &END BEND &NONBONDED &LENNARD-JONES - ATOMS O O + ATOMS O O EPSILON 78.19580 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &LENNARD-JONES - ATOMS O H + ATOMS O H EPSILON 0.0 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &LENNARD-JONES - ATOMS H H + ATOMS H H EPSILON 0.0 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &END NONBONDED + &SPLINE + EMAX_SPLINE 1000000.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .40 EWALD_ACCURACY 1.0E-2 + EWALD_TYPE ewald GMAX 11 &END EWALD &END POISSON @@ -58,22 +66,15 @@ ABC 13.52118 15.61292 14.72000 &END CELL &TOPOLOGY - COORD_FILE_NAME ./ice_Ih_96.xyz - COORD_FILE_FORMAT xyz CONNECTIVITY MOL_SET + COORD_FILE_FORMAT xyz + COORD_FILE_NAME ./ice_Ih_96.xyz &MOL_SET &MOLECULE - NMOL 96 CONN_FILE_NAME topology_fist_WAT.psf - &END - &END + NMOL 96 + &END MOLECULE + &END MOL_SET &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_TMC - RUN_TYPE TMC - PRINT_LEVEL LOW - WALLTIME 10 - #TRACE -&END GLOBAL diff --git a/tests/TMC/regtest/H2O_ice_2.inp b/tests/TMC/regtest/H2O_ice_2.inp index 1cec911060..1981712a2e 100644 --- a/tests/TMC/regtest/H2O_ice_2.inp +++ b/tests/TMC/regtest/H2O_ice_2.inp @@ -1,10 +1,25 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_TMC + RUN_TYPE TMC + WALLTIME 10 + #TRACE +&END GLOBAL + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &SPLINE - EMAX_SPLINE 1000000.0 - &END + &BEND + ATOMS H O H + K 0.05 + THETA0 1.4 + &END BEND + &BOND + ATOMS O H + K 0.05 + R0 0.98 + &END BOND &CHARGE ATOM O CHARGE -1.0 @@ -13,42 +28,35 @@ ATOM H CHARGE 0.5 &END CHARGE - &BOND - ATOMS O H - K 0.05 - R0 0.98 - &END BOND - &BEND - ATOMS H O H - K 0.05 - THETA0 1.4 - &END BEND &NONBONDED &LENNARD-JONES - ATOMS O O + ATOMS O O EPSILON 76 - SIGMA 3.1 RCUT 5.0 + SIGMA 3.1 &END LENNARD-JONES &LENNARD-JONES - ATOMS O H + ATOMS O H EPSILON 0.0 - SIGMA 3.1 RCUT 5.0 + SIGMA 3.1 &END LENNARD-JONES &LENNARD-JONES - ATOMS H H + ATOMS H H EPSILON 0.0 - SIGMA 3.1 RCUT 5.0 + SIGMA 3.1 &END LENNARD-JONES &END NONBONDED + &SPLINE + EMAX_SPLINE 1000000.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .40 EWALD_ACCURACY 1.0E-2 + EWALD_TYPE ewald GMAX 11 &END EWALD &END POISSON @@ -58,22 +66,15 @@ ABC 13.52118 15.61292 14.72000 &END CELL &TOPOLOGY - COORD_FILE_NAME ./ice_Ih_96.xyz - COORD_FILE_FORMAT xyz CONNECTIVITY MOL_SET + COORD_FILE_FORMAT xyz + COORD_FILE_NAME ./ice_Ih_96.xyz &MOL_SET &MOLECULE - NMOL 96 CONN_FILE_NAME topology_fist_WAT.psf - &END - &END + NMOL 96 + &END MOLECULE + &END MOL_SET &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_TMC - RUN_TYPE TMC - PRINT_LEVEL LOW - WALLTIME 10 - #TRACE -&END GLOBAL diff --git a/tests/TMC/regtest/TMC_1pot_H2ONH4.inp b/tests/TMC/regtest/TMC_1pot_H2ONH4.inp index 56017946bc..bd9eefb67e 100644 --- a/tests/TMC/regtest/TMC_1pot_H2ONH4.inp +++ b/tests/TMC/regtest/TMC_1pot_H2ONH4.inp @@ -1,39 +1,39 @@ # single potential calculations on one temperature # also testing the random number generator # moving all elements - &GLOBAL - PROJECT H2O_TMC - PROGRAM TMC - RUN_TYPE TMC PRINT_LEVEL LOW + PROGRAM TMC + PROJECT H2O_TMC + RUN_TYPE TMC WALLTIME 00:10:25 &END GLOBAL + &MOTION &TMC - GROUP_ENERGY_SIZE 1 - GROUP_ENERGY_NR 1 - GROUP_CC_SIZE 0 - NUM_MC_ELEM 100 - ENERGY_FILE_NAME H2O_NH4.inp - TEMPERATURE 330 - &MOVE_TYPE ATOM_TRANS - SIZE 0.1 - PROB 1 - INIT_ACC_PROB 0.2 - &END - &MOVE_TYPE MOL_TRANS - SIZE 0.7 - &END - &MOVE_TYPE MOL_ROT - SIZE 24 - &END - NUM_MV_ELEM_IN_CELL 0 - RND_DETERMINISTIC 42 - ESIMATE_ACC_PROB .TRUE. - INFO_OUT_STEP_SIZE 1000 - RESTART_OUT 0 - PRINT_ONLY_ACC .TRUE. - PRINT_TEST_OUTPUT + ENERGY_FILE_NAME H2O_NH4.inp + ESIMATE_ACC_PROB .TRUE. + GROUP_CC_SIZE 0 + GROUP_ENERGY_NR 1 + GROUP_ENERGY_SIZE 1 + INFO_OUT_STEP_SIZE 1000 + NUM_MC_ELEM 100 + NUM_MV_ELEM_IN_CELL 0 + PRINT_ONLY_ACC .TRUE. + PRINT_TEST_OUTPUT + RESTART_OUT 0 + RND_DETERMINISTIC 42 + TEMPERATURE 330 + &MOVE_TYPE ATOM_TRANS + INIT_ACC_PROB 0.2 + PROB 1 + SIZE 0.1 + &END MOVE_TYPE + &MOVE_TYPE MOL_TRANS + SIZE 0.7 + &END MOVE_TYPE + &MOVE_TYPE MOL_ROT + SIZE 24 + &END MOVE_TYPE &END TMC &END MOTION diff --git a/tests/TMC/regtest/TMC_NPT.inp b/tests/TMC/regtest/TMC_NPT.inp index 1b4694301f..ef6332d3fc 100644 --- a/tests/TMC/regtest/TMC_NPT.inp +++ b/tests/TMC/regtest/TMC_NPT.inp @@ -1,35 +1,35 @@ # single potential constant pressure calculations with volume moves - &GLOBAL - PROJECT H2O_TMC - PROGRAM TMC - RUN_TYPE TMC PRINT_LEVEL LOW + PROGRAM TMC + PROJECT H2O_TMC + RUN_TYPE TMC #TRACE WALLTIME 00:01:30 &END GLOBAL + &MOTION &TMC - GROUP_ENERGY_SIZE 1 - GROUP_ENERGY_NR 1 - GROUP_CC_SIZE 0 - NUM_MC_ELEM 20 - ENERGY_FILE_NAME H2O_ice.inp - TEMPERATURE 270 - &MOVE_TYPE ATOM_TRANS - SIZE 0.1 - PROB 1 - INIT_ACC_PROB 0.2 - &END - &MOVE_TYPE VOL_MOVE - SIZE 0.1 - PROB 4 - &END - PRESSURE 0.01 - NUM_MV_ELEM_IN_CELL 1 - RND_DETERMINISTIC 42 - INFO_OUT_STEP_SIZE 100 - RESTART_OUT 0 - PRINT_TEST_OUTPUT + ENERGY_FILE_NAME H2O_ice.inp + GROUP_CC_SIZE 0 + GROUP_ENERGY_NR 1 + GROUP_ENERGY_SIZE 1 + INFO_OUT_STEP_SIZE 100 + NUM_MC_ELEM 20 + NUM_MV_ELEM_IN_CELL 1 + PRESSURE 0.01 + PRINT_TEST_OUTPUT + RESTART_OUT 0 + RND_DETERMINISTIC 42 + TEMPERATURE 270 + &MOVE_TYPE ATOM_TRANS + INIT_ACC_PROB 0.2 + PROB 1 + SIZE 0.1 + &END MOVE_TYPE + &MOVE_TYPE VOL_MOVE + PROB 4 + SIZE 0.1 + &END MOVE_TYPE &END TMC &END MOTION diff --git a/tests/TMC/regtest/TMC_NPT_2pot.inp b/tests/TMC/regtest/TMC_NPT_2pot.inp index 4c8c5688ad..963bec0789 100644 --- a/tests/TMC/regtest/TMC_NPT_2pot.inp +++ b/tests/TMC/regtest/TMC_NPT_2pot.inp @@ -1,39 +1,39 @@ # two potential (Nested Monte Carlo) with volume moves - &GLOBAL - PROJECT H2O_TMC - PROGRAM TMC - RUN_TYPE TMC PRINT_LEVEL LOW + PROGRAM TMC + PROJECT H2O_TMC + RUN_TYPE TMC #TRACE WALLTIME 00:01:30 &END GLOBAL + &MOTION &TMC - GROUP_ENERGY_SIZE 1 - GROUP_ENERGY_NR 1 - GROUP_CC_SIZE 0 - NUM_MC_ELEM 20 - ENERGY_FILE_NAME H2O_ice.inp - TEMPERATURE 270 - &NMC_MOVES - NMC_FILE_NAME H2O_ice_2.inp - NR_NMC_STEPS 2 - &MOVE_TYPE ATOM_TRANS - SIZE 0.1 - PROB 1 - INIT_ACC_PROB 0.2 - &END - &MOVE_TYPE VOL_MOVE - SIZE 0.1 - PROB 4 - &END - &END NMC_MOVES - PRESSURE 0.01 - NUM_MV_ELEM_IN_CELL 1 - RND_DETERMINISTIC 42 - INFO_OUT_STEP_SIZE 100 - RESTART_OUT 0 - PRINT_TEST_OUTPUT + ENERGY_FILE_NAME H2O_ice.inp + GROUP_CC_SIZE 0 + GROUP_ENERGY_NR 1 + GROUP_ENERGY_SIZE 1 + INFO_OUT_STEP_SIZE 100 + NUM_MC_ELEM 20 + NUM_MV_ELEM_IN_CELL 1 + PRESSURE 0.01 + PRINT_TEST_OUTPUT + RESTART_OUT 0 + RND_DETERMINISTIC 42 + TEMPERATURE 270 + &NMC_MOVES + NMC_FILE_NAME H2O_ice_2.inp + NR_NMC_STEPS 2 + &MOVE_TYPE ATOM_TRANS + INIT_ACC_PROB 0.2 + PROB 1 + SIZE 0.1 + &END MOVE_TYPE + &MOVE_TYPE VOL_MOVE + PROB 4 + SIZE 0.1 + &END MOVE_TYPE + &END NMC_MOVES &END TMC &END MOTION diff --git a/tests/TMC/regtest/TMC_NPT_2pot_2.inp b/tests/TMC/regtest/TMC_NPT_2pot_2.inp index 77d961e1c4..84fd6865b6 100644 --- a/tests/TMC/regtest/TMC_NPT_2pot_2.inp +++ b/tests/TMC/regtest/TMC_NPT_2pot_2.inp @@ -1,47 +1,47 @@ # two potential (Nested Monte Carlo) with volume moves - &GLOBAL - PROJECT H2O_TMC - PROGRAM TMC - RUN_TYPE TMC PRINT_LEVEL LOW + PROGRAM TMC + PROJECT H2O_TMC + RUN_TYPE TMC #TRACE WALLTIME 00:01:30 &END GLOBAL + &MOTION &TMC - GROUP_ENERGY_SIZE 1 - GROUP_ENERGY_NR 1 - GROUP_CC_SIZE 0 - NUM_MC_ELEM 20 - ENERGY_FILE_NAME H2O_ice.inp - TEMPERATURE 270 - &MOVE_TYPE ATOM_TRANS - SIZE 0.1 - PROB 1 - INIT_ACC_PROB 0.2 - &END - &MOVE_TYPE ATOM_SWAP - &END - &NMC_MOVES - NMC_FILE_NAME H2O_ice_2.inp - NR_NMC_STEPS 2 - PROB 3 - &MOVE_TYPE ATOM_TRANS - SIZE 0.1 - PROB 1 - INIT_ACC_PROB 0.2 - &END - &MOVE_TYPE VOL_MOVE - SIZE 0.1 - PROB 4 - &END - &END NMC_MOVES - PRESSURE 0.01 - NUM_MV_ELEM_IN_CELL 1 - RND_DETERMINISTIC 42 - INFO_OUT_STEP_SIZE 100 - RESTART_OUT 0 - PRINT_TEST_OUTPUT + ENERGY_FILE_NAME H2O_ice.inp + GROUP_CC_SIZE 0 + GROUP_ENERGY_NR 1 + GROUP_ENERGY_SIZE 1 + INFO_OUT_STEP_SIZE 100 + NUM_MC_ELEM 20 + NUM_MV_ELEM_IN_CELL 1 + PRESSURE 0.01 + PRINT_TEST_OUTPUT + RESTART_OUT 0 + RND_DETERMINISTIC 42 + TEMPERATURE 270 + &MOVE_TYPE ATOM_TRANS + INIT_ACC_PROB 0.2 + PROB 1 + SIZE 0.1 + &END MOVE_TYPE + &MOVE_TYPE ATOM_SWAP + &END MOVE_TYPE + &NMC_MOVES + NMC_FILE_NAME H2O_ice_2.inp + NR_NMC_STEPS 2 + PROB 3 + &MOVE_TYPE ATOM_TRANS + INIT_ACC_PROB 0.2 + PROB 1 + SIZE 0.1 + &END MOVE_TYPE + &MOVE_TYPE VOL_MOVE + PROB 4 + SIZE 0.1 + &END MOVE_TYPE + &END NMC_MOVES &END TMC &END MOTION diff --git a/tests/TMC/regtest/TMC_NPT_2pot_PT.inp b/tests/TMC/regtest/TMC_NPT_2pot_PT.inp index 1cacb69f64..2c5085b5da 100644 --- a/tests/TMC/regtest/TMC_NPT_2pot_PT.inp +++ b/tests/TMC/regtest/TMC_NPT_2pot_PT.inp @@ -1,43 +1,43 @@ # two potential (Nested Monte Carlo) on 3 temperatures and volume move and swaps - &GLOBAL - PROJECT H2O_TMC - PROGRAM TMC - RUN_TYPE TMC PRINT_LEVEL LOW + PROGRAM TMC + PROJECT H2O_TMC + RUN_TYPE TMC #TRACE WALLTIME 00:01:30 &END GLOBAL + &MOTION &TMC - GROUP_ENERGY_SIZE 1 - GROUP_ENERGY_NR 1 - GROUP_CC_SIZE 0 - NUM_MC_ELEM 20 - ENERGY_FILE_NAME H2O_ice.inp - NR_TEMPERATURE 3 - TEMPERATURE 270 330 - &NMC_MOVES - NMC_FILE_NAME H2O_ice_2.inp - NR_NMC_STEPS 2 - &MOVE_TYPE ATOM_TRANS - SIZE 0.1 - PROB 1 - INIT_ACC_PROB 0.2 - &END - &MOVE_TYPE VOL_MOVE - SIZE 0.01 - PROB 8 - &END - &END NMC_MOVES - &MOVE_TYPE PT_SWAP - PROB 5 - &END - PRESSURE 0.001 - NUM_MV_ELEM_IN_CELL 1 - RND_DETERMINISTIC 42 - INFO_OUT_STEP_SIZE 10 - RESTART_OUT 0 - PRINT_TEST_OUTPUT + ENERGY_FILE_NAME H2O_ice.inp + GROUP_CC_SIZE 0 + GROUP_ENERGY_NR 1 + GROUP_ENERGY_SIZE 1 + INFO_OUT_STEP_SIZE 10 + NR_TEMPERATURE 3 + NUM_MC_ELEM 20 + NUM_MV_ELEM_IN_CELL 1 + PRESSURE 0.001 + PRINT_TEST_OUTPUT + RESTART_OUT 0 + RND_DETERMINISTIC 42 + TEMPERATURE 270 330 + &MOVE_TYPE PT_SWAP + PROB 5 + &END MOVE_TYPE + &NMC_MOVES + NMC_FILE_NAME H2O_ice_2.inp + NR_NMC_STEPS 2 + &MOVE_TYPE ATOM_TRANS + INIT_ACC_PROB 0.2 + PROB 1 + SIZE 0.1 + &END MOVE_TYPE + &MOVE_TYPE VOL_MOVE + PROB 8 + SIZE 0.01 + &END MOVE_TYPE + &END NMC_MOVES &END TMC &END MOTION diff --git a/tests/TMC/regtest/TMC_PT.inp b/tests/TMC/regtest/TMC_PT.inp index ee566a4798..bb3738573d 100644 --- a/tests/TMC/regtest/TMC_PT.inp +++ b/tests/TMC/regtest/TMC_PT.inp @@ -1,43 +1,43 @@ # single potential parallel tempering on 3 temperatures with swaps - &GLOBAL - PROJECT H2O_TMC - PROGRAM TMC - RUN_TYPE TMC PRINT_LEVEL LOW + PROGRAM TMC + PROJECT H2O_TMC + RUN_TYPE TMC #TRACE WALLTIME 00:01:30 &END GLOBAL + &MOTION &TMC - GROUP_ENERGY_SIZE 1 - GROUP_ENERGY_NR 1 - GROUP_CC_SIZE 0 - NUM_MC_ELEM 100 - ENERGY_FILE_NAME H2O.inp - NR_TEMPERATURE 3 - TEMPERATURE 300 460 - &MOVE_TYPE ATOM_TRANS - SIZE 0.05 - PROB 1 - INIT_ACC_PROB 0.2 - &END - &MOVE_TYPE MOL_TRANS - SIZE 0.1 - PROB 1 - &END - &MOVE_TYPE MOL_ROT - SIZE 4 - PROB 1 - &END - &MOVE_TYPE PT_SWAP - PROB 3 - &END - NUM_MV_ELEM_IN_CELL 0 - RND_DETERMINISTIC 42 - INFO_OUT_STEP_SIZE 1 - RESTART_OUT 0 - PRINT_ONLY_ACC .FALSE. - PRINT_TEST_OUTPUT + ENERGY_FILE_NAME H2O.inp + GROUP_CC_SIZE 0 + GROUP_ENERGY_NR 1 + GROUP_ENERGY_SIZE 1 + INFO_OUT_STEP_SIZE 1 + NR_TEMPERATURE 3 + NUM_MC_ELEM 100 + NUM_MV_ELEM_IN_CELL 0 + PRINT_ONLY_ACC .FALSE. + PRINT_TEST_OUTPUT + RESTART_OUT 0 + RND_DETERMINISTIC 42 + TEMPERATURE 300 460 + &MOVE_TYPE ATOM_TRANS + INIT_ACC_PROB 0.2 + PROB 1 + SIZE 0.05 + &END MOVE_TYPE + &MOVE_TYPE MOL_TRANS + PROB 1 + SIZE 0.1 + &END MOVE_TYPE + &MOVE_TYPE MOL_ROT + PROB 1 + SIZE 4 + &END MOVE_TYPE + &MOVE_TYPE PT_SWAP + PROB 3 + &END MOVE_TYPE &END TMC &END MOTION diff --git a/tests/TMC/regtest/TMC_atom_swap_test.inp b/tests/TMC/regtest/TMC_atom_swap_test.inp index e8fc760d72..18255ecec9 100644 --- a/tests/TMC/regtest/TMC_atom_swap_test.inp +++ b/tests/TMC/regtest/TMC_atom_swap_test.inp @@ -1,44 +1,44 @@ # single potential calculations on one temperature # also testing the random number generator # moving all elements - &GLOBAL - PROJECT H2O_TMC - PROGRAM TMC - RUN_TYPE TMC PRINT_LEVEL LOW + PROGRAM TMC + PROJECT H2O_TMC + RUN_TYPE TMC WALLTIME 00:10:25 &END GLOBAL + &MOTION &TMC - GROUP_ENERGY_SIZE 1 - GROUP_ENERGY_NR 1 - GROUP_CC_SIZE 0 - NUM_MC_ELEM 100 - ENERGY_FILE_NAME H2O_NH4.inp - TEMPERATURE 330 -# TASK_TYPE IDEAL_GAS -# &MOVE_TYPE ATOM_TRANS -# SIZE 0.1 -# INIT_ACC_PROB 0.2 -# &END -# &MOVE_TYPE MOL_TRANS -# SIZE 0.7 -# &END -# &MOVE_TYPE MOL_ROT -# SIZE 24 -# &END - &MOVE_TYPE ATOM_SWAP - ATOMS O H - ATOMS O N - PROB 20 - &END - NUM_MV_ELEM_IN_CELL 0 - RND_DETERMINISTIC 42 - ESIMATE_ACC_PROB .TRUE. - INFO_OUT_STEP_SIZE 1000 - RESTART_OUT 0 - PRINT_ONLY_ACC .TRUE. - PRINT_TEST_OUTPUT + ENERGY_FILE_NAME H2O_NH4.inp + ESIMATE_ACC_PROB .TRUE. + GROUP_CC_SIZE 0 + GROUP_ENERGY_NR 1 + GROUP_ENERGY_SIZE 1 + INFO_OUT_STEP_SIZE 1000 + NUM_MC_ELEM 100 + NUM_MV_ELEM_IN_CELL 0 + PRINT_ONLY_ACC .TRUE. + PRINT_TEST_OUTPUT + RESTART_OUT 0 + RND_DETERMINISTIC 42 + TEMPERATURE 330 + # TASK_TYPE IDEAL_GAS + # &MOVE_TYPE ATOM_TRANS + # SIZE 0.1 + # INIT_ACC_PROB 0.2 + # &END + # &MOVE_TYPE MOL_TRANS + # SIZE 0.7 + # &END + # &MOVE_TYPE MOL_ROT + # SIZE 24 + # &END + &MOVE_TYPE ATOM_SWAP + ATOMS O H + ATOMS O N + PROB 20 + &END MOVE_TYPE &END TMC &END MOTION diff --git a/tests/TMC/regtest/TMC_prot_reorder.inp b/tests/TMC/regtest/TMC_prot_reorder.inp index 5d6b48dad3..80c41d9b69 100644 --- a/tests/TMC/regtest/TMC_prot_reorder.inp +++ b/tests/TMC/regtest/TMC_prot_reorder.inp @@ -1,49 +1,49 @@ # H2O ice structure with 2 potential (exact and approimate) # using moves: atom/molecule displacement, molecule rotation and proton reorder # on one temperature - &GLOBAL - PROJECT H2O_TMC - PROGRAM TMC - RUN_TYPE TMC PRINT_LEVEL LOW + PROGRAM TMC + PROJECT H2O_TMC + RUN_TYPE TMC #TRACE WALLTIME 00:10:25 &END GLOBAL + &MOTION &TMC - GROUP_ENERGY_SIZE 1 - GROUP_ENERGY_NR 1 - GROUP_CC_SIZE 0 - NUM_MC_ELEM 10 - ENERGY_FILE_NAME H2O_ice.inp - TEMPERATURE 330 - &NMC_MOVES - NMC_FILE_NAME H2O_ice_2.inp - NR_NMC_STEPS 3 - &MOVE_TYPE ATOM_TRANS - SIZE 0.1 - PROB 1 - INIT_ACC_PROB 0.2 - &END - &MOVE_TYPE MOL_TRANS - SIZE 0.05 - PROB 1 - &END - &MOVE_TYPE MOL_ROT - SIZE 9 - PROB 1 - &END - &MOVE_TYPE PROT_REORDER - PROB 2 - &END - &END NMC_MOVES - NUM_MV_ELEM_IN_CELL 1 - RND_DETERMINISTIC 42 - ESIMATE_ACC_PROB .TRUE. - INFO_OUT_STEP_SIZE 1 - RESTART_OUT 0 - PRINT_ONLY_ACC .TRUE. - PRINT_TEST_OUTPUT + ENERGY_FILE_NAME H2O_ice.inp + ESIMATE_ACC_PROB .TRUE. + GROUP_CC_SIZE 0 + GROUP_ENERGY_NR 1 + GROUP_ENERGY_SIZE 1 + INFO_OUT_STEP_SIZE 1 + NUM_MC_ELEM 10 + NUM_MV_ELEM_IN_CELL 1 + PRINT_ONLY_ACC .TRUE. + PRINT_TEST_OUTPUT + RESTART_OUT 0 + RND_DETERMINISTIC 42 + TEMPERATURE 330 + &NMC_MOVES + NMC_FILE_NAME H2O_ice_2.inp + NR_NMC_STEPS 3 + &MOVE_TYPE ATOM_TRANS + INIT_ACC_PROB 0.2 + PROB 1 + SIZE 0.1 + &END MOVE_TYPE + &MOVE_TYPE MOL_TRANS + PROB 1 + SIZE 0.05 + &END MOVE_TYPE + &MOVE_TYPE MOL_ROT + PROB 1 + SIZE 9 + &END MOVE_TYPE + &MOVE_TYPE PROT_REORDER + PROB 2 + &END MOVE_TYPE + &END NMC_MOVES &END TMC &END MOTION diff --git a/tests/TMC/regtest/TMC_sub_box.inp b/tests/TMC/regtest/TMC_sub_box.inp index f82b1e27d7..f159b5ef2e 100644 --- a/tests/TMC/regtest/TMC_sub_box.inp +++ b/tests/TMC/regtest/TMC_sub_box.inp @@ -1,47 +1,47 @@ # H2O ice structure with 2 potential (exact and approimate) # using moves: atom/molecule displacement, molecule rotation within sub box # on one temperature - &GLOBAL - PROJECT H2O_TMC - PROGRAM TMC - RUN_TYPE TMC PRINT_LEVEL LOW + PROGRAM TMC + PROJECT H2O_TMC + RUN_TYPE TMC #TRACE WALLTIME 00:10:25 &END GLOBAL + &MOTION &TMC - GROUP_ENERGY_SIZE 1 - GROUP_ENERGY_NR 1 - GROUP_CC_SIZE 0 - NUM_MC_ELEM 15 - ENERGY_FILE_NAME H2O_ice.inp - TEMPERATURE 330 - &NMC_MOVES - NMC_FILE_NAME H2O_ice_2.inp - NR_NMC_STEPS 3 - &MOVE_TYPE ATOM_TRANS - SIZE 0.1 - PROB 1 - INIT_ACC_PROB 0.2 - &END - &MOVE_TYPE MOL_TRANS - SIZE 0.05 - PROB 1 - &END - &MOVE_TYPE MOL_ROT - SIZE 9 - PROB 1 - &END - &END NMC_MOVES - SUB_BOX 5.0 - NUM_MV_ELEM_IN_CELL 0 - RND_DETERMINISTIC 42 - ESIMATE_ACC_PROB .TRUE. - INFO_OUT_STEP_SIZE 1 - RESTART_OUT 0 - PRINT_ONLY_ACC .TRUE. - PRINT_TEST_OUTPUT + ENERGY_FILE_NAME H2O_ice.inp + ESIMATE_ACC_PROB .TRUE. + GROUP_CC_SIZE 0 + GROUP_ENERGY_NR 1 + GROUP_ENERGY_SIZE 1 + INFO_OUT_STEP_SIZE 1 + NUM_MC_ELEM 15 + NUM_MV_ELEM_IN_CELL 0 + PRINT_ONLY_ACC .TRUE. + PRINT_TEST_OUTPUT + RESTART_OUT 0 + RND_DETERMINISTIC 42 + SUB_BOX 5.0 + TEMPERATURE 330 + &NMC_MOVES + NMC_FILE_NAME H2O_ice_2.inp + NR_NMC_STEPS 3 + &MOVE_TYPE ATOM_TRANS + INIT_ACC_PROB 0.2 + PROB 1 + SIZE 0.1 + &END MOVE_TYPE + &MOVE_TYPE MOL_TRANS + PROB 1 + SIZE 0.05 + &END MOVE_TYPE + &MOVE_TYPE MOL_ROT + PROB 1 + SIZE 9 + &END MOVE_TYPE + &END NMC_MOVES &END TMC &END MOTION diff --git a/tests/TMC/regtest/TMC_test_restart_0.inp b/tests/TMC/regtest/TMC_test_restart_0.inp index f06a16b883..042028680f 100644 --- a/tests/TMC/regtest/TMC_test_restart_0.inp +++ b/tests/TMC/regtest/TMC_test_restart_0.inp @@ -1,42 +1,42 @@ # restarting part 1 # single potential with swaps - &GLOBAL - PROJECT H2O_TMC - PROGRAM TMC - RUN_TYPE TMC PRINT_LEVEL LOW + PROGRAM TMC + PROJECT H2O_TMC + RUN_TYPE TMC WALLTIME 00:01:30 &END GLOBAL + &MOTION &TMC - GROUP_ENERGY_SIZE 1 - GROUP_ENERGY_NR 1 - GROUP_CC_SIZE 0 - NUM_MC_ELEM 50 - ENERGY_FILE_NAME H2O.inp - NR_TEMPERATURE 3 - TEMPERATURE 300 460 - &MOVE_TYPE ATOM_TRANS - SIZE 0.05 - PROB 1 - INIT_ACC_PROB 0.2 - &END - &MOVE_TYPE MOL_TRANS - SIZE 0.1 - PROB 1 - &END - &MOVE_TYPE MOL_ROT - SIZE 4 - PROB 1 - &END - &MOVE_TYPE PT_SWAP - PROB 3 - &END - NUM_MV_ELEM_IN_CELL 0 - RND_DETERMINISTIC 42 - INFO_OUT_STEP_SIZE 10 - RESTART_OUT - PRINT_TEST_OUTPUT + ENERGY_FILE_NAME H2O.inp + GROUP_CC_SIZE 0 + GROUP_ENERGY_NR 1 + GROUP_ENERGY_SIZE 1 + INFO_OUT_STEP_SIZE 10 + NR_TEMPERATURE 3 + NUM_MC_ELEM 50 + NUM_MV_ELEM_IN_CELL 0 + PRINT_TEST_OUTPUT + RESTART_OUT + RND_DETERMINISTIC 42 + TEMPERATURE 300 460 + &MOVE_TYPE ATOM_TRANS + INIT_ACC_PROB 0.2 + PROB 1 + SIZE 0.05 + &END MOVE_TYPE + &MOVE_TYPE MOL_TRANS + PROB 1 + SIZE 0.1 + &END MOVE_TYPE + &MOVE_TYPE MOL_ROT + PROB 1 + SIZE 4 + &END MOVE_TYPE + &MOVE_TYPE PT_SWAP + PROB 3 + &END MOVE_TYPE &END TMC &END MOTION diff --git a/tests/TMC/regtest/TMC_test_restart_1.inp b/tests/TMC/regtest/TMC_test_restart_1.inp index 75952a9618..6b456517e6 100644 --- a/tests/TMC/regtest/TMC_test_restart_1.inp +++ b/tests/TMC/regtest/TMC_test_restart_1.inp @@ -2,45 +2,45 @@ # (takes the written restart file from restart test part 1) # filename written in tmc_restart.last # and do second part of calculation - &GLOBAL - PROJECT H2O_TMC - PROGRAM TMC - RUN_TYPE TMC PRINT_LEVEL LOW + PROGRAM TMC + PROJECT H2O_TMC + RUN_TYPE TMC WALLTIME 00:01:30 &END GLOBAL + &MOTION &TMC - GROUP_ENERGY_SIZE 1 - GROUP_ENERGY_NR 1 - GROUP_CC_SIZE 0 - NUM_MC_ELEM 100 - ENERGY_FILE_NAME H2O.inp - NR_TEMPERATURE 3 - TEMPERATURE 300 460 - &MOVE_TYPE ATOM_TRANS - SIZE 0.05 - PROB 1 - INIT_ACC_PROB 0.2 - &END - &MOVE_TYPE MOL_TRANS - SIZE 0.1 - PROB 1 - &END - &MOVE_TYPE MOL_ROT - SIZE 4 - PROB 1 - &END - &MOVE_TYPE PT_SWAP - PROB 3 - &END - NUM_MV_ELEM_IN_CELL 0 - RND_DETERMINISTIC 42 - INFO_OUT_STEP_SIZE 1 - RESTART_IN - RESTART_OUT 0 - DOT_TREE - PRINT_TEST_OUTPUT + DOT_TREE + ENERGY_FILE_NAME H2O.inp + GROUP_CC_SIZE 0 + GROUP_ENERGY_NR 1 + GROUP_ENERGY_SIZE 1 + INFO_OUT_STEP_SIZE 1 + NR_TEMPERATURE 3 + NUM_MC_ELEM 100 + NUM_MV_ELEM_IN_CELL 0 + PRINT_TEST_OUTPUT + RESTART_IN + RESTART_OUT 0 + RND_DETERMINISTIC 42 + TEMPERATURE 300 460 + &MOVE_TYPE ATOM_TRANS + INIT_ACC_PROB 0.2 + PROB 1 + SIZE 0.05 + &END MOVE_TYPE + &MOVE_TYPE MOL_TRANS + PROB 1 + SIZE 0.1 + &END MOVE_TYPE + &MOVE_TYPE MOL_ROT + PROB 1 + SIZE 4 + &END MOVE_TYPE + &MOVE_TYPE PT_SWAP + PROB 3 + &END MOVE_TYPE &END TMC &END MOTION diff --git a/tests/TMC/regtest/TMC_walltime.inp b/tests/TMC/regtest/TMC_walltime.inp index 28bacd0e8d..d2f612a7b8 100644 --- a/tests/TMC/regtest/TMC_walltime.inp +++ b/tests/TMC/regtest/TMC_walltime.inp @@ -1,32 +1,32 @@ # calculation should last longer than entered walltime # program should finalize without errors - &GLOBAL - PROJECT H2O_TMC - PROGRAM TMC - RUN_TYPE TMC PRINT_LEVEL LOW + PROGRAM TMC + PROJECT H2O_TMC + RUN_TYPE TMC #TRACE WALLTIME 00:00:23 &END GLOBAL + &MOTION &TMC - GROUP_ENERGY_SIZE 1 - GROUP_ENERGY_NR 1 - GROUP_CC_SIZE 0 - NUM_MC_ELEM 1000000 - ENERGY_FILE_NAME H2O.inp - TEMPERATURE 330 - &MOVE_TYPE ATOM_TRANS - SIZE 0.5 - INIT_ACC_PROB 0.2 - &END - NUM_MV_ELEM_IN_CELL 1 - RND_DETERMINISTIC 42 - ESIMATE_ACC_PROB .TRUE. - INFO_OUT_STEP_SIZE 100 - RESTART_OUT 0 - PRINT_ONLY_ACC .TRUE. - PRINT_TEST_OUTPUT + ENERGY_FILE_NAME H2O.inp + ESIMATE_ACC_PROB .TRUE. + GROUP_CC_SIZE 0 + GROUP_ENERGY_NR 1 + GROUP_ENERGY_SIZE 1 + INFO_OUT_STEP_SIZE 100 + NUM_MC_ELEM 1000000 + NUM_MV_ELEM_IN_CELL 1 + PRINT_ONLY_ACC .TRUE. + PRINT_TEST_OUTPUT + RESTART_OUT 0 + RND_DETERMINISTIC 42 + TEMPERATURE 330 + &MOVE_TYPE ATOM_TRANS + INIT_ACC_PROB 0.2 + SIZE 0.5 + &END MOVE_TYPE &END TMC &END MOTION diff --git a/tests/TMC/regtest_ana_on_the_fly/H2O.inp b/tests/TMC/regtest_ana_on_the_fly/H2O.inp index 58ee7fc700..d531d0e552 100644 --- a/tests/TMC/regtest_ana_on_the_fly/H2O.inp +++ b/tests/TMC/regtest_ana_on_the_fly/H2O.inp @@ -1,10 +1,25 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_TMC + RUN_TYPE TMC + WALLTIME 10 + #TRACE +&END GLOBAL + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &SPLINE - EMAX_SPLINE 1000000.0 - &END + &BEND + ATOMS H O H + K 0.05 + THETA0 1.82422 + &END BEND + &BOND + ATOMS O H + K 0.05 + R0 0.97572 + &END BOND &CHARGE ATOM O CHARGE -0.8476 @@ -13,42 +28,35 @@ ATOM H CHARGE 0.4238 &END CHARGE - &BOND - ATOMS O H - K 0.05 - R0 0.97572 - &END BOND - &BEND - ATOMS H O H - K 0.05 - THETA0 1.82422 - &END BEND &NONBONDED &LENNARD-JONES - ATOMS O O + ATOMS O O EPSILON 78.19580 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &LENNARD-JONES - ATOMS O H + ATOMS O H EPSILON 0.0 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &LENNARD-JONES - ATOMS H H + ATOMS H H EPSILON 0.0 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &END NONBONDED + &SPLINE + EMAX_SPLINE 1000000.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .40 EWALD_ACCURACY 1.0E-2 + EWALD_TYPE ewald GMAX 11 &END EWALD &END POISSON @@ -58,43 +66,36 @@ ABC 13.5 13.5 13.5 &END CELL &COORD - O 11.667599837210 7.964352234664 0.059453614019 - H 10.873359634781 8.005423314626 0.665667823055 - H 11.364979095795 7.770411108906 -0.873716837951 - O 2.314161441602 5.011228167767 2.784706973673 - H 1.663128370368 5.686998340596 3.130381117447 - H 2.659721328394 5.306531429441 1.893985965664 - O 10.262864742466 5.548805003571 11.360725453725 - H 10.424041748648 4.666485986338 11.802918991113 - H 9.436479204754 5.494708086386 10.800225647804 - O 5.937092785694 12.752770338234 7.554822749656 - H 6.459679552548 12.731874699056 8.407152758147 - H 6.560379344025 12.890048310674 6.784973290144 - O 1.052476316752 3.192494253568 0.284763135867 - H 1.009686510209 3.892635795528 0.997483876183 - H 1.385134340137 3.601676794269 -0.564888471374 - O 11.621014134223 7.899470257763 6.835708666826 - H 10.723243819476 8.290315257093 7.038806299646 - H 12.107936378358 8.496446358905 6.198114886544 - O 3.255054397643 5.532098285916 13.500752220167 - H 3.169785700155 4.860242146843 12.764995074351 - H 3.889107504717 6.253294143532 13.221731148935 + O 11.667599837210 7.964352234664 0.059453614019 + H 10.873359634781 8.005423314626 0.665667823055 + H 11.364979095795 7.770411108906 -0.873716837951 + O 2.314161441602 5.011228167767 2.784706973673 + H 1.663128370368 5.686998340596 3.130381117447 + H 2.659721328394 5.306531429441 1.893985965664 + O 10.262864742466 5.548805003571 11.360725453725 + H 10.424041748648 4.666485986338 11.802918991113 + H 9.436479204754 5.494708086386 10.800225647804 + O 5.937092785694 12.752770338234 7.554822749656 + H 6.459679552548 12.731874699056 8.407152758147 + H 6.560379344025 12.890048310674 6.784973290144 + O 1.052476316752 3.192494253568 0.284763135867 + H 1.009686510209 3.892635795528 0.997483876183 + H 1.385134340137 3.601676794269 -0.564888471374 + O 11.621014134223 7.899470257763 6.835708666826 + H 10.723243819476 8.290315257093 7.038806299646 + H 12.107936378358 8.496446358905 6.198114886544 + O 3.255054397643 5.532098285916 13.500752220167 + H 3.169785700155 4.860242146843 12.764995074351 + H 3.889107504717 6.253294143532 13.221731148935 &END COORD &TOPOLOGY CONNECTIVITY MOL_SET &MOL_SET &MOLECULE - NMOL 7 CONN_FILE_NAME topology_fist_WAT.psf - &END - &END - &END + NMOL 7 + &END MOLECULE + &END MOL_SET + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_TMC - RUN_TYPE TMC - PRINT_LEVEL LOW - WALLTIME 10 - #TRACE -&END GLOBAL diff --git a/tests/TMC/regtest_ana_on_the_fly/TMC_ana_G_R.inp b/tests/TMC/regtest_ana_on_the_fly/TMC_ana_G_R.inp index a1be6b3961..2ce6ae8f2d 100644 --- a/tests/TMC/regtest_ana_on_the_fly/TMC_ana_G_R.inp +++ b/tests/TMC/regtest_ana_on_the_fly/TMC_ana_G_R.inp @@ -1,58 +1,58 @@ # TMC parallel tempering run with analysis output # calculates the radial distribution function ( g(r) ) # if the amount of bins are not specified, the bin size is 0.03A - &GLOBAL - PROJECT H2O_TMC - PROGRAM TMC - RUN_TYPE TMC PRINT_LEVEL LOW + PROGRAM TMC + PROJECT H2O_TMC + RUN_TYPE TMC #TRACE - WALLTIME 00:10:25 + WALLTIME 00:10:25 &END GLOBAL + &MOTION &TMC - GROUP_ENERGY_SIZE 1 - GROUP_ENERGY_NR 1 - GROUP_CC_SIZE 0 - GROUP_ANLYSIS_NR 1 - NUM_MC_ELEM 50 - ENERGY_FILE_NAME H2O.inp - NR_TEMPERATURE 3 - TEMPERATURE 300 460 - &MOVE_TYPE ATOM_TRANS - SIZE 0.05 - PROB 1 - INIT_ACC_PROB 0.2 - &END - &MOVE_TYPE MOL_TRANS - SIZE 0.1 - PROB 1 - &END - &MOVE_TYPE MOL_ROT - SIZE 4 - PROB 1 - &END - &MOVE_TYPE PT_SWAP - PROB 3 - &END - NUM_MV_ELEM_IN_CELL 0 - RND_DETERMINISTIC 42 - ESIMATE_ACC_PROB .TRUE. - SPECULATIVE_CANCELING .TRUE. - INFO_OUT_STEP_SIZE 100 - PRINT_COORDS .FALSE. - PRINT_FORCES .FALSE. - PRINT_DIPOLE .FALSE. - PRINT_CELL .FALSE. - PRINT_ENERGIES .FALSE. - RESTART_IN - RESTART_OUT 0 - PRINT_ONLY_ACC .TRUE. - PRINT_TEST_OUTPUT - &TMC_ANALYSIS - RESTART .FALSE. - G_R - &END TMC_ANALYSIS + ENERGY_FILE_NAME H2O.inp + ESIMATE_ACC_PROB .TRUE. + GROUP_ANLYSIS_NR 1 + GROUP_CC_SIZE 0 + GROUP_ENERGY_NR 1 + GROUP_ENERGY_SIZE 1 + INFO_OUT_STEP_SIZE 100 + NR_TEMPERATURE 3 + NUM_MC_ELEM 50 + NUM_MV_ELEM_IN_CELL 0 + PRINT_CELL .FALSE. + PRINT_COORDS .FALSE. + PRINT_DIPOLE .FALSE. + PRINT_ENERGIES .FALSE. + PRINT_FORCES .FALSE. + PRINT_ONLY_ACC .TRUE. + PRINT_TEST_OUTPUT + RESTART_IN + RESTART_OUT 0 + RND_DETERMINISTIC 42 + SPECULATIVE_CANCELING .TRUE. + TEMPERATURE 300 460 + &MOVE_TYPE ATOM_TRANS + INIT_ACC_PROB 0.2 + PROB 1 + SIZE 0.05 + &END MOVE_TYPE + &MOVE_TYPE MOL_TRANS + PROB 1 + SIZE 0.1 + &END MOVE_TYPE + &MOVE_TYPE MOL_ROT + PROB 1 + SIZE 4 + &END MOVE_TYPE + &MOVE_TYPE PT_SWAP + PROB 3 + &END MOVE_TYPE + &TMC_ANALYSIS + G_R + RESTART .FALSE. + &END TMC_ANALYSIS &END TMC &END MOTION diff --git a/tests/TMC/regtest_ana_on_the_fly/TMC_ana_create_traj_without_ana.inp b/tests/TMC/regtest_ana_on_the_fly/TMC_ana_create_traj_without_ana.inp index c8cd9a507f..76a9bccf53 100644 --- a/tests/TMC/regtest_ana_on_the_fly/TMC_ana_create_traj_without_ana.inp +++ b/tests/TMC/regtest_ana_on_the_fly/TMC_ana_create_traj_without_ana.inp @@ -1,59 +1,59 @@ # TMC parallel tempering run WITHOUT analysis # creating an trajectory # later the ana "restart" without restart file is tested - &GLOBAL - PROJECT H2O_TMC - PROGRAM TMC - RUN_TYPE TMC PRINT_LEVEL LOW + PROGRAM TMC + PROJECT H2O_TMC + RUN_TYPE TMC #TRACE - WALLTIME 00:10:25 + WALLTIME 00:10:25 &END GLOBAL + &MOTION &TMC - GROUP_ENERGY_SIZE 1 - GROUP_ENERGY_NR 1 - GROUP_CC_SIZE 0 - GROUP_ANLYSIS_NR 1 - NUM_MC_ELEM 50 - ENERGY_FILE_NAME H2O.inp - NR_TEMPERATURE 3 - TEMPERATURE 300 460 - &MOVE_TYPE ATOM_TRANS - SIZE 0.05 - PROB 1 - INIT_ACC_PROB 0.2 - &END - &MOVE_TYPE MOL_TRANS - SIZE 0.1 - PROB 1 - &END - &MOVE_TYPE MOL_ROT - SIZE 4 - PROB 1 - &END - &MOVE_TYPE PT_SWAP - PROB 3 - &END - &MOVE_TYPE VOL_MOVE - SIZE 0.1 - PROB 1 - &END - PRESSURE 1.0 - NUM_MV_ELEM_IN_CELL 0 - RND_DETERMINISTIC 42 - ESIMATE_ACC_PROB .TRUE. - SPECULATIVE_CANCELING .TRUE. - INFO_OUT_STEP_SIZE 100 - PRINT_COORDS .TRUE. - PRINT_FORCES .TRUE. - #PRINT_DIPOLE .TRUE. # (classical) dipoles are not provided without analysis - PRINT_CELL .TRUE. - PRINT_ENERGIES .TRUE. - RESTART_IN - RESTART_OUT # create a TMC restart file - PRINT_ONLY_ACC .TRUE. - PRINT_TEST_OUTPUT + ENERGY_FILE_NAME H2O.inp + ESIMATE_ACC_PROB .TRUE. + GROUP_ANLYSIS_NR 1 + GROUP_CC_SIZE 0 + GROUP_ENERGY_NR 1 + GROUP_ENERGY_SIZE 1 + INFO_OUT_STEP_SIZE 100 + NR_TEMPERATURE 3 + NUM_MC_ELEM 50 + NUM_MV_ELEM_IN_CELL 0 + PRESSURE 1.0 + #PRINT_DIPOLE .TRUE. # (classical) dipoles are not provided without analysis + PRINT_CELL .TRUE. + PRINT_COORDS .TRUE. + PRINT_ENERGIES .TRUE. + PRINT_FORCES .TRUE. + PRINT_ONLY_ACC .TRUE. + PRINT_TEST_OUTPUT + RESTART_IN + RESTART_OUT # create a TMC restart file + RND_DETERMINISTIC 42 + SPECULATIVE_CANCELING .TRUE. + TEMPERATURE 300 460 + &MOVE_TYPE ATOM_TRANS + INIT_ACC_PROB 0.2 + PROB 1 + SIZE 0.05 + &END MOVE_TYPE + &MOVE_TYPE MOL_TRANS + PROB 1 + SIZE 0.1 + &END MOVE_TYPE + &MOVE_TYPE MOL_ROT + PROB 1 + SIZE 4 + &END MOVE_TYPE + &MOVE_TYPE PT_SWAP + PROB 3 + &END MOVE_TYPE + &MOVE_TYPE VOL_MOVE + PROB 1 + SIZE 0.1 + &END MOVE_TYPE &END TMC &END MOTION diff --git a/tests/TMC/regtest_ana_on_the_fly/TMC_ana_density.inp b/tests/TMC/regtest_ana_on_the_fly/TMC_ana_density.inp index 29456d3f83..afa332c239 100644 --- a/tests/TMC/regtest_ana_on_the_fly/TMC_ana_density.inp +++ b/tests/TMC/regtest_ana_on_the_fly/TMC_ana_density.inp @@ -1,62 +1,62 @@ # TMC parallel tempering run with analysis output # calculating the density in the cell. Can be also done in sub boxes within the cell - &GLOBAL - PROJECT H2O_TMC - PROGRAM TMC - RUN_TYPE TMC PRINT_LEVEL LOW + PROGRAM TMC + PROJECT H2O_TMC + RUN_TYPE TMC #TRACE - WALLTIME 00:10:25 + WALLTIME 00:10:25 &END GLOBAL + &MOTION &TMC - GROUP_ENERGY_SIZE 1 - GROUP_ENERGY_NR 1 - GROUP_CC_SIZE 0 - GROUP_ANLYSIS_NR 1 - NUM_MC_ELEM 50 - ENERGY_FILE_NAME H2O.inp - NR_TEMPERATURE 3 - TEMPERATURE 300 460 - &MOVE_TYPE ATOM_TRANS - SIZE 0.05 - PROB 1 - INIT_ACC_PROB 0.2 - &END - &MOVE_TYPE MOL_TRANS - SIZE 0.1 - PROB 1 - &END - &MOVE_TYPE MOL_ROT - SIZE 4 - PROB 1 - &END - &MOVE_TYPE PT_SWAP - PROB 1 - &END - &MOVE_TYPE VOL_MOVE - SIZE 1.0 - PROB 4 - &END - PRESSURE 1.0 - NUM_MV_ELEM_IN_CELL 0 - RND_DETERMINISTIC 42 - ESIMATE_ACC_PROB .TRUE. - SPECULATIVE_CANCELING .TRUE. - INFO_OUT_STEP_SIZE 100 - PRINT_COORDS .FALSE. - PRINT_FORCES .FALSE. - PRINT_DIPOLE .FALSE. - PRINT_CELL .FALSE. - PRINT_ENERGIES .FALSE. - RESTART_IN - RESTART_OUT 0 - PRINT_ONLY_ACC .TRUE. - PRINT_TEST_OUTPUT - &TMC_ANALYSIS - RESTART .FALSE. - DENSITY 2 1 1 - &END TMC_ANALYSIS + ENERGY_FILE_NAME H2O.inp + ESIMATE_ACC_PROB .TRUE. + GROUP_ANLYSIS_NR 1 + GROUP_CC_SIZE 0 + GROUP_ENERGY_NR 1 + GROUP_ENERGY_SIZE 1 + INFO_OUT_STEP_SIZE 100 + NR_TEMPERATURE 3 + NUM_MC_ELEM 50 + NUM_MV_ELEM_IN_CELL 0 + PRESSURE 1.0 + PRINT_CELL .FALSE. + PRINT_COORDS .FALSE. + PRINT_DIPOLE .FALSE. + PRINT_ENERGIES .FALSE. + PRINT_FORCES .FALSE. + PRINT_ONLY_ACC .TRUE. + PRINT_TEST_OUTPUT + RESTART_IN + RESTART_OUT 0 + RND_DETERMINISTIC 42 + SPECULATIVE_CANCELING .TRUE. + TEMPERATURE 300 460 + &MOVE_TYPE ATOM_TRANS + INIT_ACC_PROB 0.2 + PROB 1 + SIZE 0.05 + &END MOVE_TYPE + &MOVE_TYPE MOL_TRANS + PROB 1 + SIZE 0.1 + &END MOVE_TYPE + &MOVE_TYPE MOL_ROT + PROB 1 + SIZE 4 + &END MOVE_TYPE + &MOVE_TYPE PT_SWAP + PROB 1 + &END MOVE_TYPE + &MOVE_TYPE VOL_MOVE + PROB 4 + SIZE 1.0 + &END MOVE_TYPE + &TMC_ANALYSIS + DENSITY 2 1 1 + RESTART .FALSE. + &END TMC_ANALYSIS &END TMC &END MOTION diff --git a/tests/TMC/regtest_ana_on_the_fly/TMC_ana_deviation.inp b/tests/TMC/regtest_ana_on_the_fly/TMC_ana_deviation.inp index ebed51876f..da15c0168b 100644 --- a/tests/TMC/regtest_ana_on_the_fly/TMC_ana_deviation.inp +++ b/tests/TMC/regtest_ana_on_the_fly/TMC_ana_deviation.inp @@ -1,57 +1,57 @@ # TMC parallel tempering run with analysis output # calculating the root mean squared deviation from the last cell and the average - &GLOBAL - PROJECT H2O_TMC - PROGRAM TMC - RUN_TYPE TMC PRINT_LEVEL LOW + PROGRAM TMC + PROJECT H2O_TMC + RUN_TYPE TMC #TRACE - WALLTIME 00:10:25 + WALLTIME 00:10:25 &END GLOBAL + &MOTION &TMC - GROUP_ENERGY_SIZE 1 - GROUP_ENERGY_NR 1 - GROUP_CC_SIZE 0 - GROUP_ANLYSIS_NR 1 - NUM_MC_ELEM 50 - ENERGY_FILE_NAME H2O.inp - NR_TEMPERATURE 3 - TEMPERATURE 300 460 - &MOVE_TYPE ATOM_TRANS - SIZE 0.05 - PROB 1 - INIT_ACC_PROB 0.2 - &END - &MOVE_TYPE MOL_TRANS - SIZE 0.1 - PROB 1 - &END - &MOVE_TYPE MOL_ROT - SIZE 4 - PROB 1 - &END - &MOVE_TYPE PT_SWAP - PROB 3 - &END - NUM_MV_ELEM_IN_CELL 0 - RND_DETERMINISTIC 42 - ESIMATE_ACC_PROB .TRUE. - SPECULATIVE_CANCELING .TRUE. - INFO_OUT_STEP_SIZE 100 - PRINT_COORDS .FALSE. - PRINT_FORCES .FALSE. - PRINT_DIPOLE .FALSE. - PRINT_CELL .FALSE. - PRINT_ENERGIES .FALSE. - RESTART_IN - RESTART_OUT 0 - PRINT_ONLY_ACC .TRUE. - PRINT_TEST_OUTPUT - &TMC_ANALYSIS - RESTART .FALSE. - DEVIATION - &END TMC_ANALYSIS + ENERGY_FILE_NAME H2O.inp + ESIMATE_ACC_PROB .TRUE. + GROUP_ANLYSIS_NR 1 + GROUP_CC_SIZE 0 + GROUP_ENERGY_NR 1 + GROUP_ENERGY_SIZE 1 + INFO_OUT_STEP_SIZE 100 + NR_TEMPERATURE 3 + NUM_MC_ELEM 50 + NUM_MV_ELEM_IN_CELL 0 + PRINT_CELL .FALSE. + PRINT_COORDS .FALSE. + PRINT_DIPOLE .FALSE. + PRINT_ENERGIES .FALSE. + PRINT_FORCES .FALSE. + PRINT_ONLY_ACC .TRUE. + PRINT_TEST_OUTPUT + RESTART_IN + RESTART_OUT 0 + RND_DETERMINISTIC 42 + SPECULATIVE_CANCELING .TRUE. + TEMPERATURE 300 460 + &MOVE_TYPE ATOM_TRANS + INIT_ACC_PROB 0.2 + PROB 1 + SIZE 0.05 + &END MOVE_TYPE + &MOVE_TYPE MOL_TRANS + PROB 1 + SIZE 0.1 + &END MOVE_TYPE + &MOVE_TYPE MOL_ROT + PROB 1 + SIZE 4 + &END MOVE_TYPE + &MOVE_TYPE PT_SWAP + PROB 3 + &END MOVE_TYPE + &TMC_ANALYSIS + DEVIATION + RESTART .FALSE. + &END TMC_ANALYSIS &END TMC &END MOTION diff --git a/tests/TMC/regtest_ana_on_the_fly/TMC_ana_dip_cl.inp b/tests/TMC/regtest_ana_on_the_fly/TMC_ana_dip_cl.inp index ee15e1293d..4ba1d0a563 100644 --- a/tests/TMC/regtest_ana_on_the_fly/TMC_ana_dip_cl.inp +++ b/tests/TMC/regtest_ana_on_the_fly/TMC_ana_dip_cl.inp @@ -1,65 +1,65 @@ # TMC parallel tempering run with analysis output # calculating the classical dipole moment - &GLOBAL - PROJECT H2O_TMC - PROGRAM TMC - RUN_TYPE TMC PRINT_LEVEL LOW + PROGRAM TMC + PROJECT H2O_TMC + RUN_TYPE TMC #TRACE - WALLTIME 00:10:25 + WALLTIME 00:10:25 &END GLOBAL + &MOTION &TMC - GROUP_ENERGY_SIZE 1 - GROUP_ENERGY_NR 1 - GROUP_CC_SIZE 0 - GROUP_ANLYSIS_NR 1 - NUM_MC_ELEM 50 - ENERGY_FILE_NAME H2O.inp - NR_TEMPERATURE 3 - TEMPERATURE 300 460 - &MOVE_TYPE ATOM_TRANS - SIZE 0.05 - PROB 1 - INIT_ACC_PROB 0.2 - &END - &MOVE_TYPE MOL_TRANS - SIZE 0.1 - PROB 1 - &END - &MOVE_TYPE MOL_ROT - SIZE 4 - PROB 1 - &END - &MOVE_TYPE PT_SWAP - PROB 3 - &END - NUM_MV_ELEM_IN_CELL 0 - RND_DETERMINISTIC 42 - ESIMATE_ACC_PROB .TRUE. - SPECULATIVE_CANCELING .TRUE. - INFO_OUT_STEP_SIZE 100 - PRINT_COORDS .FALSE. - PRINT_FORCES .FALSE. - PRINT_DIPOLE .FALSE. - PRINT_CELL .FALSE. - PRINT_ENERGIES .FALSE. - RESTART_IN - RESTART_OUT 0 - PRINT_ONLY_ACC .TRUE. - PRINT_TEST_OUTPUT - &TMC_ANALYSIS - RESTART .FALSE. - CLASSICAL_DIPOLE_MOMENTS - &CHARGE - ATOM O - CHARGE -0.834 - &END CHARGE - &CHARGE - ATOM H - CHARGE 0.417 - &END CHARGE - &END TMC_ANALYSIS + ENERGY_FILE_NAME H2O.inp + ESIMATE_ACC_PROB .TRUE. + GROUP_ANLYSIS_NR 1 + GROUP_CC_SIZE 0 + GROUP_ENERGY_NR 1 + GROUP_ENERGY_SIZE 1 + INFO_OUT_STEP_SIZE 100 + NR_TEMPERATURE 3 + NUM_MC_ELEM 50 + NUM_MV_ELEM_IN_CELL 0 + PRINT_CELL .FALSE. + PRINT_COORDS .FALSE. + PRINT_DIPOLE .FALSE. + PRINT_ENERGIES .FALSE. + PRINT_FORCES .FALSE. + PRINT_ONLY_ACC .TRUE. + PRINT_TEST_OUTPUT + RESTART_IN + RESTART_OUT 0 + RND_DETERMINISTIC 42 + SPECULATIVE_CANCELING .TRUE. + TEMPERATURE 300 460 + &MOVE_TYPE ATOM_TRANS + INIT_ACC_PROB 0.2 + PROB 1 + SIZE 0.05 + &END MOVE_TYPE + &MOVE_TYPE MOL_TRANS + PROB 1 + SIZE 0.1 + &END MOVE_TYPE + &MOVE_TYPE MOL_ROT + PROB 1 + SIZE 4 + &END MOVE_TYPE + &MOVE_TYPE PT_SWAP + PROB 3 + &END MOVE_TYPE + &TMC_ANALYSIS + CLASSICAL_DIPOLE_MOMENTS + RESTART .FALSE. + &CHARGE + ATOM O + CHARGE -0.834 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.417 + &END CHARGE + &END TMC_ANALYSIS &END TMC &END MOTION diff --git a/tests/TMC/regtest_ana_on_the_fly/TMC_ana_restart.inp b/tests/TMC/regtest_ana_on_the_fly/TMC_ana_restart.inp index e4dec7a073..b5fa15d519 100644 --- a/tests/TMC/regtest_ana_on_the_fly/TMC_ana_restart.inp +++ b/tests/TMC/regtest_ana_on_the_fly/TMC_ana_restart.inp @@ -2,74 +2,74 @@ # starting the analysis with an existing trajectory # hence first the old data has to be read and analyzed, then # calculating the density, radial distribution function and the classical dipole moments - &GLOBAL - PROJECT H2O_TMC - PROGRAM TMC - RUN_TYPE TMC PRINT_LEVEL LOW + PROGRAM TMC + PROJECT H2O_TMC + RUN_TYPE TMC #TRACE - WALLTIME 00:10:25 + WALLTIME 00:10:25 &END GLOBAL + &MOTION &TMC - GROUP_ENERGY_SIZE 1 - GROUP_ENERGY_NR 1 - GROUP_CC_SIZE 0 - GROUP_ANLYSIS_NR 1 - NUM_MC_ELEM 100 - ENERGY_FILE_NAME H2O.inp - NR_TEMPERATURE 3 - TEMPERATURE 300 460 - &MOVE_TYPE ATOM_TRANS - SIZE 0.05 - PROB 1 - INIT_ACC_PROB 0.2 - &END - &MOVE_TYPE MOL_TRANS - SIZE 0.1 - PROB 1 - &END - &MOVE_TYPE MOL_ROT - SIZE 4 - PROB 1 - &END - &MOVE_TYPE PT_SWAP - PROB 3 - &END - &MOVE_TYPE VOL_MOVE - SIZE 0.1 - PROB 1 - &END - PRESSURE 1.0 - NUM_MV_ELEM_IN_CELL 0 - RND_DETERMINISTIC 42 - ESIMATE_ACC_PROB .TRUE. - SPECULATIVE_CANCELING .TRUE. - INFO_OUT_STEP_SIZE 100 - PRINT_COORDS .FALSE. - PRINT_FORCES .FALSE. - PRINT_DIPOLE .FALSE. - PRINT_CELL .FALSE. - PRINT_ENERGIES .FALSE. - RESTART_IN - RESTART_OUT 0 - PRINT_ONLY_ACC .TRUE. - PRINT_TEST_OUTPUT - &TMC_ANALYSIS - RESTART .TRUE. - DENSITY 2 1 1 - G_R - CLASSICAL_DIPOLE_MOMENTS - &CHARGE - ATOM O - CHARGE -0.834 - &END CHARGE - &CHARGE - ATOM H - CHARGE 0.417 - &END CHARGE - DEVIATION - &END TMC_ANALYSIS + ENERGY_FILE_NAME H2O.inp + ESIMATE_ACC_PROB .TRUE. + GROUP_ANLYSIS_NR 1 + GROUP_CC_SIZE 0 + GROUP_ENERGY_NR 1 + GROUP_ENERGY_SIZE 1 + INFO_OUT_STEP_SIZE 100 + NR_TEMPERATURE 3 + NUM_MC_ELEM 100 + NUM_MV_ELEM_IN_CELL 0 + PRESSURE 1.0 + PRINT_CELL .FALSE. + PRINT_COORDS .FALSE. + PRINT_DIPOLE .FALSE. + PRINT_ENERGIES .FALSE. + PRINT_FORCES .FALSE. + PRINT_ONLY_ACC .TRUE. + PRINT_TEST_OUTPUT + RESTART_IN + RESTART_OUT 0 + RND_DETERMINISTIC 42 + SPECULATIVE_CANCELING .TRUE. + TEMPERATURE 300 460 + &MOVE_TYPE ATOM_TRANS + INIT_ACC_PROB 0.2 + PROB 1 + SIZE 0.05 + &END MOVE_TYPE + &MOVE_TYPE MOL_TRANS + PROB 1 + SIZE 0.1 + &END MOVE_TYPE + &MOVE_TYPE MOL_ROT + PROB 1 + SIZE 4 + &END MOVE_TYPE + &MOVE_TYPE PT_SWAP + PROB 3 + &END MOVE_TYPE + &MOVE_TYPE VOL_MOVE + PROB 1 + SIZE 0.1 + &END MOVE_TYPE + &TMC_ANALYSIS + CLASSICAL_DIPOLE_MOMENTS + DENSITY 2 1 1 + DEVIATION + G_R + RESTART .TRUE. + &CHARGE + ATOM O + CHARGE -0.834 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.417 + &END CHARGE + &END TMC_ANALYSIS &END TMC &END MOTION diff --git a/tests/TMC/regtest_ana_on_the_fly/TMC_ana_start_with_exist_traj.inp b/tests/TMC/regtest_ana_on_the_fly/TMC_ana_start_with_exist_traj.inp index 1f26bf3bbf..1dc4531ddf 100644 --- a/tests/TMC/regtest_ana_on_the_fly/TMC_ana_start_with_exist_traj.inp +++ b/tests/TMC/regtest_ana_on_the_fly/TMC_ana_start_with_exist_traj.inp @@ -2,74 +2,74 @@ # starting the analysis with an existing trajectory # hence first the old data has to be read and analyzed, then # calculating the density, radial distribution function and the classical dipole moments - &GLOBAL - PROJECT H2O_TMC - PROGRAM TMC - RUN_TYPE TMC PRINT_LEVEL LOW + PROGRAM TMC + PROJECT H2O_TMC + RUN_TYPE TMC #TRACE - WALLTIME 00:10:25 + WALLTIME 00:10:25 &END GLOBAL + &MOTION &TMC - GROUP_ENERGY_SIZE 1 - GROUP_ENERGY_NR 1 - GROUP_CC_SIZE 0 - GROUP_ANLYSIS_NR 1 - NUM_MC_ELEM 100 - ENERGY_FILE_NAME H2O.inp - NR_TEMPERATURE 3 - TEMPERATURE 300 460 - &MOVE_TYPE ATOM_TRANS - SIZE 0.05 - PROB 1 - INIT_ACC_PROB 0.2 - &END - &MOVE_TYPE MOL_TRANS - SIZE 0.1 - PROB 1 - &END - &MOVE_TYPE MOL_ROT - SIZE 4 - PROB 1 - &END - &MOVE_TYPE PT_SWAP - PROB 3 - &END - &MOVE_TYPE VOL_MOVE - SIZE 0.1 - PROB 1 - &END - PRESSURE 1.0 - NUM_MV_ELEM_IN_CELL 0 - RND_DETERMINISTIC 42 - ESIMATE_ACC_PROB .TRUE. - SPECULATIVE_CANCELING .TRUE. - INFO_OUT_STEP_SIZE 100 - PRINT_COORDS .TRUE. - PRINT_FORCES .TRUE. - #PRINT_DIPOLE .TRUE. # (classical) dipoles are not provided without analysis - PRINT_CELL .TRUE. - PRINT_ENERGIES .TRUE. - RESTART_IN - RESTART_OUT 0 - PRINT_ONLY_ACC .TRUE. - PRINT_TEST_OUTPUT - &TMC_ANALYSIS - RESTART .TRUE. - DENSITY 2 1 1 - G_R - CLASSICAL_DIPOLE_MOMENTS - &CHARGE - ATOM O - CHARGE -0.834 - &END CHARGE - &CHARGE - ATOM H - CHARGE 0.417 - &END CHARGE - DEVIATION - &END TMC_ANALYSIS + ENERGY_FILE_NAME H2O.inp + ESIMATE_ACC_PROB .TRUE. + GROUP_ANLYSIS_NR 1 + GROUP_CC_SIZE 0 + GROUP_ENERGY_NR 1 + GROUP_ENERGY_SIZE 1 + INFO_OUT_STEP_SIZE 100 + NR_TEMPERATURE 3 + NUM_MC_ELEM 100 + NUM_MV_ELEM_IN_CELL 0 + PRESSURE 1.0 + #PRINT_DIPOLE .TRUE. # (classical) dipoles are not provided without analysis + PRINT_CELL .TRUE. + PRINT_COORDS .TRUE. + PRINT_ENERGIES .TRUE. + PRINT_FORCES .TRUE. + PRINT_ONLY_ACC .TRUE. + PRINT_TEST_OUTPUT + RESTART_IN + RESTART_OUT 0 + RND_DETERMINISTIC 42 + SPECULATIVE_CANCELING .TRUE. + TEMPERATURE 300 460 + &MOVE_TYPE ATOM_TRANS + INIT_ACC_PROB 0.2 + PROB 1 + SIZE 0.05 + &END MOVE_TYPE + &MOVE_TYPE MOL_TRANS + PROB 1 + SIZE 0.1 + &END MOVE_TYPE + &MOVE_TYPE MOL_ROT + PROB 1 + SIZE 4 + &END MOVE_TYPE + &MOVE_TYPE PT_SWAP + PROB 3 + &END MOVE_TYPE + &MOVE_TYPE VOL_MOVE + PROB 1 + SIZE 0.1 + &END MOVE_TYPE + &TMC_ANALYSIS + CLASSICAL_DIPOLE_MOMENTS + DENSITY 2 1 1 + DEVIATION + G_R + RESTART .TRUE. + &CHARGE + ATOM O + CHARGE -0.834 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.417 + &END CHARGE + &END TMC_ANALYSIS &END TMC &END MOTION diff --git a/tests/TMC/regtest_ana_post_proc/H2O.inp b/tests/TMC/regtest_ana_post_proc/H2O.inp index 58ee7fc700..d531d0e552 100644 --- a/tests/TMC/regtest_ana_post_proc/H2O.inp +++ b/tests/TMC/regtest_ana_post_proc/H2O.inp @@ -1,10 +1,25 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O_TMC + RUN_TYPE TMC + WALLTIME 10 + #TRACE +&END GLOBAL + &FORCE_EVAL METHOD FIST &MM &FORCEFIELD - &SPLINE - EMAX_SPLINE 1000000.0 - &END + &BEND + ATOMS H O H + K 0.05 + THETA0 1.82422 + &END BEND + &BOND + ATOMS O H + K 0.05 + R0 0.97572 + &END BOND &CHARGE ATOM O CHARGE -0.8476 @@ -13,42 +28,35 @@ ATOM H CHARGE 0.4238 &END CHARGE - &BOND - ATOMS O H - K 0.05 - R0 0.97572 - &END BOND - &BEND - ATOMS H O H - K 0.05 - THETA0 1.82422 - &END BEND &NONBONDED &LENNARD-JONES - ATOMS O O + ATOMS O O EPSILON 78.19580 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &LENNARD-JONES - ATOMS O H + ATOMS O H EPSILON 0.0 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &LENNARD-JONES - ATOMS H H + ATOMS H H EPSILON 0.0 - SIGMA 3.1655 RCUT 5.0 + SIGMA 3.1655 &END LENNARD-JONES &END NONBONDED + &SPLINE + EMAX_SPLINE 1000000.0 + &END SPLINE &END FORCEFIELD &POISSON &EWALD - EWALD_TYPE ewald ALPHA .40 EWALD_ACCURACY 1.0E-2 + EWALD_TYPE ewald GMAX 11 &END EWALD &END POISSON @@ -58,43 +66,36 @@ ABC 13.5 13.5 13.5 &END CELL &COORD - O 11.667599837210 7.964352234664 0.059453614019 - H 10.873359634781 8.005423314626 0.665667823055 - H 11.364979095795 7.770411108906 -0.873716837951 - O 2.314161441602 5.011228167767 2.784706973673 - H 1.663128370368 5.686998340596 3.130381117447 - H 2.659721328394 5.306531429441 1.893985965664 - O 10.262864742466 5.548805003571 11.360725453725 - H 10.424041748648 4.666485986338 11.802918991113 - H 9.436479204754 5.494708086386 10.800225647804 - O 5.937092785694 12.752770338234 7.554822749656 - H 6.459679552548 12.731874699056 8.407152758147 - H 6.560379344025 12.890048310674 6.784973290144 - O 1.052476316752 3.192494253568 0.284763135867 - H 1.009686510209 3.892635795528 0.997483876183 - H 1.385134340137 3.601676794269 -0.564888471374 - O 11.621014134223 7.899470257763 6.835708666826 - H 10.723243819476 8.290315257093 7.038806299646 - H 12.107936378358 8.496446358905 6.198114886544 - O 3.255054397643 5.532098285916 13.500752220167 - H 3.169785700155 4.860242146843 12.764995074351 - H 3.889107504717 6.253294143532 13.221731148935 + O 11.667599837210 7.964352234664 0.059453614019 + H 10.873359634781 8.005423314626 0.665667823055 + H 11.364979095795 7.770411108906 -0.873716837951 + O 2.314161441602 5.011228167767 2.784706973673 + H 1.663128370368 5.686998340596 3.130381117447 + H 2.659721328394 5.306531429441 1.893985965664 + O 10.262864742466 5.548805003571 11.360725453725 + H 10.424041748648 4.666485986338 11.802918991113 + H 9.436479204754 5.494708086386 10.800225647804 + O 5.937092785694 12.752770338234 7.554822749656 + H 6.459679552548 12.731874699056 8.407152758147 + H 6.560379344025 12.890048310674 6.784973290144 + O 1.052476316752 3.192494253568 0.284763135867 + H 1.009686510209 3.892635795528 0.997483876183 + H 1.385134340137 3.601676794269 -0.564888471374 + O 11.621014134223 7.899470257763 6.835708666826 + H 10.723243819476 8.290315257093 7.038806299646 + H 12.107936378358 8.496446358905 6.198114886544 + O 3.255054397643 5.532098285916 13.500752220167 + H 3.169785700155 4.860242146843 12.764995074351 + H 3.889107504717 6.253294143532 13.221731148935 &END COORD &TOPOLOGY CONNECTIVITY MOL_SET &MOL_SET &MOLECULE - NMOL 7 CONN_FILE_NAME topology_fist_WAT.psf - &END - &END - &END + NMOL 7 + &END MOLECULE + &END MOL_SET + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O_TMC - RUN_TYPE TMC - PRINT_LEVEL LOW - WALLTIME 10 - #TRACE -&END GLOBAL diff --git a/tests/TMC/regtest_ana_post_proc/TMC_ana_G_R.inp b/tests/TMC/regtest_ana_post_proc/TMC_ana_G_R.inp index 896ececb9e..65c69e41c5 100644 --- a/tests/TMC/regtest_ana_post_proc/TMC_ana_G_R.inp +++ b/tests/TMC/regtest_ana_post_proc/TMC_ana_G_R.inp @@ -1,22 +1,22 @@ # analysis of a TMC parallel tempering run without analysis output # calculates the radial distribution function ( g(r) ) # if the amount of bins are not specified, the bin size is 0.03A - &GLOBAL - PROJECT H2O_TMC - PROGRAM MC_ANALYSIS - RUN_TYPE TMC PRINT_LEVEL LOW + PROGRAM MC_ANALYSIS + PROJECT H2O_TMC + RUN_TYPE TMC &END GLOBAL + &MOTION &TMC PRINT_TEST_OUTPUT &TMC_ANALYSIS_FILES - RESTART .FALSE. - NR_TEMPERATURE 3 - TEMPERATURE 300 460 - FORCE_ENV_FILE H2O.inp + FORCE_ENV_FILE H2O.inp G_R + NR_TEMPERATURE 3 + RESTART .FALSE. + TEMPERATURE 300 460 &END TMC_ANALYSIS_FILES &END TMC &END MOTION diff --git a/tests/TMC/regtest_ana_post_proc/TMC_ana_all.inp b/tests/TMC/regtest_ana_post_proc/TMC_ana_all.inp index 9e8f843578..b4383c0ba3 100644 --- a/tests/TMC/regtest_ana_post_proc/TMC_ana_all.inp +++ b/tests/TMC/regtest_ana_post_proc/TMC_ana_all.inp @@ -1,19 +1,21 @@ &GLOBAL - PROJECT H2O_TMC - PROGRAM MC_ANALYSIS - RUN_TYPE TMC PRINT_LEVEL LOW + PROGRAM MC_ANALYSIS + PROJECT H2O_TMC + RUN_TYPE TMC &END GLOBAL + &MOTION &TMC PRINT_TEST_OUTPUT &TMC_ANALYSIS_FILES - NR_TEMPERATURE 3 - TEMPERATURE 300 460 - FORCE_ENV_FILE H2O.inp - DENSITY 2 1 1 - G_R CLASSICAL_DIPOLE_MOMENTS + DENSITY 2 1 1 + DEVIATION + FORCE_ENV_FILE H2O.inp + G_R + NR_TEMPERATURE 3 + TEMPERATURE 300 460 &CHARGE ATOM O CHARGE -0.834 @@ -22,7 +24,6 @@ ATOM H CHARGE 0.417 &END CHARGE - DEVIATION &END TMC_ANALYSIS_FILES &END TMC &END MOTION diff --git a/tests/TMC/regtest_ana_post_proc/TMC_ana_create_traj_without_ana.inp b/tests/TMC/regtest_ana_post_proc/TMC_ana_create_traj_without_ana.inp index fad20bc922..a9234fbe2d 100644 --- a/tests/TMC/regtest_ana_post_proc/TMC_ana_create_traj_without_ana.inp +++ b/tests/TMC/regtest_ana_post_proc/TMC_ana_create_traj_without_ana.inp @@ -1,56 +1,56 @@ # TMC parallel tempering run WITHOUT analysis # creating an trajectory # later the ana "restart" without restart file is tested - &GLOBAL - PROJECT H2O_TMC - PROGRAM TMC - RUN_TYPE TMC PRINT_LEVEL LOW + PROGRAM TMC + PROJECT H2O_TMC + RUN_TYPE TMC #TRACE - WALLTIME 00:10:25 + WALLTIME 00:10:25 &END GLOBAL + &MOTION &TMC - GROUP_ENERGY_SIZE 1 - GROUP_ENERGY_NR 1 - GROUP_CC_SIZE 0 - GROUP_ANLYSIS_NR 1 - NUM_MC_ELEM 100 - ENERGY_FILE_NAME H2O.inp - NR_TEMPERATURE 3 - TEMPERATURE 300 460 - &MOVE_TYPE ATOM_TRANS - SIZE 0.05 - PROB 1 - INIT_ACC_PROB 0.2 - &END - &MOVE_TYPE MOL_TRANS - SIZE 0.1 - PROB 1 - &END - &MOVE_TYPE MOL_ROT - SIZE 4 - PROB 1 - &END - &MOVE_TYPE VOL_MOVE - SIZE 1.0 - PROB 1 - &END - PRESSURE 1.0 - NUM_MV_ELEM_IN_CELL 0 - RND_DETERMINISTIC 7919 - ESIMATE_ACC_PROB .TRUE. - SPECULATIVE_CANCELING .TRUE. - INFO_OUT_STEP_SIZE 100 - PRINT_COORDS .TRUE. - PRINT_FORCES .TRUE. - #PRINT_DIPOLE .TRUE. # (classical) dipoles are not provided without analysis - PRINT_CELL .TRUE. - PRINT_ENERGIES .TRUE. - RESTART_IN - RESTART_OUT # create TMC restart file - PRINT_ONLY_ACC .TRUE. - PRINT_TEST_OUTPUT + ENERGY_FILE_NAME H2O.inp + ESIMATE_ACC_PROB .TRUE. + GROUP_ANLYSIS_NR 1 + GROUP_CC_SIZE 0 + GROUP_ENERGY_NR 1 + GROUP_ENERGY_SIZE 1 + INFO_OUT_STEP_SIZE 100 + NR_TEMPERATURE 3 + NUM_MC_ELEM 100 + NUM_MV_ELEM_IN_CELL 0 + PRESSURE 1.0 + #PRINT_DIPOLE .TRUE. # (classical) dipoles are not provided without analysis + PRINT_CELL .TRUE. + PRINT_COORDS .TRUE. + PRINT_ENERGIES .TRUE. + PRINT_FORCES .TRUE. + PRINT_ONLY_ACC .TRUE. + PRINT_TEST_OUTPUT + RESTART_IN + RESTART_OUT # create TMC restart file + RND_DETERMINISTIC 7919 + SPECULATIVE_CANCELING .TRUE. + TEMPERATURE 300 460 + &MOVE_TYPE ATOM_TRANS + INIT_ACC_PROB 0.2 + PROB 1 + SIZE 0.05 + &END MOVE_TYPE + &MOVE_TYPE MOL_TRANS + PROB 1 + SIZE 0.1 + &END MOVE_TYPE + &MOVE_TYPE MOL_ROT + PROB 1 + SIZE 4 + &END MOVE_TYPE + &MOVE_TYPE VOL_MOVE + PROB 1 + SIZE 1.0 + &END MOVE_TYPE &END TMC &END MOTION diff --git a/tests/TMC/regtest_ana_post_proc/TMC_ana_density.inp b/tests/TMC/regtest_ana_post_proc/TMC_ana_density.inp index fe00d037a9..3f4d18bca4 100644 --- a/tests/TMC/regtest_ana_post_proc/TMC_ana_density.inp +++ b/tests/TMC/regtest_ana_post_proc/TMC_ana_density.inp @@ -1,21 +1,21 @@ # analysis of TMC parallel tempering run without analysis output # calculating the density in the cell. Can be done with or within sub boxes within the cell - &GLOBAL - PROJECT H2O_TMC - PROGRAM MC_ANALYSIS - RUN_TYPE TMC PRINT_LEVEL LOW + PROGRAM MC_ANALYSIS + PROJECT H2O_TMC + RUN_TYPE TMC &END GLOBAL + &MOTION &TMC PRINT_TEST_OUTPUT &TMC_ANALYSIS_FILES - RESTART .FALSE. - NR_TEMPERATURE 3 - TEMPERATURE 300 460 - FORCE_ENV_FILE H2O.inp - DENSITY 2 1 1 + DENSITY 2 1 1 + FORCE_ENV_FILE H2O.inp + NR_TEMPERATURE 3 + RESTART .FALSE. + TEMPERATURE 300 460 &END TMC_ANALYSIS_FILES &END TMC &END MOTION diff --git a/tests/TMC/regtest_ana_post_proc/TMC_ana_deviation.inp b/tests/TMC/regtest_ana_post_proc/TMC_ana_deviation.inp index 812c1465a5..77f63187f7 100644 --- a/tests/TMC/regtest_ana_post_proc/TMC_ana_deviation.inp +++ b/tests/TMC/regtest_ana_post_proc/TMC_ana_deviation.inp @@ -1,21 +1,21 @@ # analysis of a TMC parallel tempering run without analysis output # calculating the root mean squared deviation from the last cell and the average - &GLOBAL - PROJECT H2O_TMC - PROGRAM MC_ANALYSIS - RUN_TYPE TMC PRINT_LEVEL LOW + PROGRAM MC_ANALYSIS + PROJECT H2O_TMC + RUN_TYPE TMC &END GLOBAL + &MOTION &TMC PRINT_TEST_OUTPUT &TMC_ANALYSIS_FILES - RESTART .FALSE. - NR_TEMPERATURE 3 - TEMPERATURE 300 460 - FORCE_ENV_FILE H2O.inp DEVIATION + FORCE_ENV_FILE H2O.inp + NR_TEMPERATURE 3 + RESTART .FALSE. + TEMPERATURE 300 460 &END TMC_ANALYSIS_FILES &END TMC &END MOTION diff --git a/tests/TMC/regtest_ana_post_proc/TMC_ana_dip_cl.inp b/tests/TMC/regtest_ana_post_proc/TMC_ana_dip_cl.inp index 9774bd3b46..e8fed8fb28 100644 --- a/tests/TMC/regtest_ana_post_proc/TMC_ana_dip_cl.inp +++ b/tests/TMC/regtest_ana_post_proc/TMC_ana_dip_cl.inp @@ -1,21 +1,21 @@ # analysis of a TMC parallel tempering run without analysis output # calculating the classical dipole moment - &GLOBAL - PROJECT H2O_TMC - PROGRAM MC_ANALYSIS - RUN_TYPE TMC PRINT_LEVEL LOW + PROGRAM MC_ANALYSIS + PROJECT H2O_TMC + RUN_TYPE TMC &END GLOBAL + &MOTION &TMC PRINT_TEST_OUTPUT &TMC_ANALYSIS_FILES - RESTART .FALSE. - NR_TEMPERATURE 3 - TEMPERATURE 300 460 - FORCE_ENV_FILE H2O.inp CLASSICAL_DIPOLE_MOMENTS + FORCE_ENV_FILE H2O.inp + NR_TEMPERATURE 3 + RESTART .FALSE. + TEMPERATURE 300 460 &CHARGE ATOM O CHARGE -0.834 diff --git a/tests/TMC/regtest_ana_post_proc/TMC_ana_extend_trajectory.inp b/tests/TMC/regtest_ana_post_proc/TMC_ana_extend_trajectory.inp index 767d01a7d3..e852799163 100644 --- a/tests/TMC/regtest_ana_post_proc/TMC_ana_extend_trajectory.inp +++ b/tests/TMC/regtest_ana_post_proc/TMC_ana_extend_trajectory.inp @@ -1,56 +1,56 @@ # TMC parallel tempering run WITHOUT analysis # creating an trajectory # later the ana "restart" without restart file is tested - &GLOBAL - PROJECT H2O_TMC - PROGRAM TMC - RUN_TYPE TMC PRINT_LEVEL LOW + PROGRAM TMC + PROJECT H2O_TMC + RUN_TYPE TMC #TRACE - WALLTIME 00:10:25 + WALLTIME 00:10:25 &END GLOBAL + &MOTION &TMC - GROUP_ENERGY_SIZE 1 - GROUP_ENERGY_NR 1 - GROUP_CC_SIZE 0 - GROUP_ANLYSIS_NR 1 - NUM_MC_ELEM 200 - ENERGY_FILE_NAME H2O.inp - NR_TEMPERATURE 3 - TEMPERATURE 300 460 - &MOVE_TYPE ATOM_TRANS - SIZE 0.05 - PROB 1 - INIT_ACC_PROB 0.2 - &END - &MOVE_TYPE MOL_TRANS - SIZE 0.1 - PROB 1 - &END - &MOVE_TYPE MOL_ROT - SIZE 4 - PROB 1 - &END - &MOVE_TYPE VOL_MOVE - SIZE 1.0 - PROB 1 - &END - PRESSURE 1.0 - NUM_MV_ELEM_IN_CELL 0 - RND_DETERMINISTIC 7919 - ESIMATE_ACC_PROB .TRUE. - SPECULATIVE_CANCELING .TRUE. - INFO_OUT_STEP_SIZE 100 - PRINT_COORDS .TRUE. - PRINT_FORCES .TRUE. - #PRINT_DIPOLE .TRUE. # (classical) dipoles are not provided without analysis - PRINT_CELL .TRUE. - PRINT_ENERGIES .TRUE. - RESTART_IN - RESTART_OUT # create TMC restart file - PRINT_ONLY_ACC .TRUE. - PRINT_TEST_OUTPUT + ENERGY_FILE_NAME H2O.inp + ESIMATE_ACC_PROB .TRUE. + GROUP_ANLYSIS_NR 1 + GROUP_CC_SIZE 0 + GROUP_ENERGY_NR 1 + GROUP_ENERGY_SIZE 1 + INFO_OUT_STEP_SIZE 100 + NR_TEMPERATURE 3 + NUM_MC_ELEM 200 + NUM_MV_ELEM_IN_CELL 0 + PRESSURE 1.0 + #PRINT_DIPOLE .TRUE. # (classical) dipoles are not provided without analysis + PRINT_CELL .TRUE. + PRINT_COORDS .TRUE. + PRINT_ENERGIES .TRUE. + PRINT_FORCES .TRUE. + PRINT_ONLY_ACC .TRUE. + PRINT_TEST_OUTPUT + RESTART_IN + RESTART_OUT # create TMC restart file + RND_DETERMINISTIC 7919 + SPECULATIVE_CANCELING .TRUE. + TEMPERATURE 300 460 + &MOVE_TYPE ATOM_TRANS + INIT_ACC_PROB 0.2 + PROB 1 + SIZE 0.05 + &END MOVE_TYPE + &MOVE_TYPE MOL_TRANS + PROB 1 + SIZE 0.1 + &END MOVE_TYPE + &MOVE_TYPE MOL_ROT + PROB 1 + SIZE 4 + &END MOVE_TYPE + &MOVE_TYPE VOL_MOVE + PROB 1 + SIZE 1.0 + &END MOVE_TYPE &END TMC &END MOTION diff --git a/tests/TMC/regtest_ana_post_proc/TMC_ana_restart.inp b/tests/TMC/regtest_ana_post_proc/TMC_ana_restart.inp index 9e8f843578..b4383c0ba3 100644 --- a/tests/TMC/regtest_ana_post_proc/TMC_ana_restart.inp +++ b/tests/TMC/regtest_ana_post_proc/TMC_ana_restart.inp @@ -1,19 +1,21 @@ &GLOBAL - PROJECT H2O_TMC - PROGRAM MC_ANALYSIS - RUN_TYPE TMC PRINT_LEVEL LOW + PROGRAM MC_ANALYSIS + PROJECT H2O_TMC + RUN_TYPE TMC &END GLOBAL + &MOTION &TMC PRINT_TEST_OUTPUT &TMC_ANALYSIS_FILES - NR_TEMPERATURE 3 - TEMPERATURE 300 460 - FORCE_ENV_FILE H2O.inp - DENSITY 2 1 1 - G_R CLASSICAL_DIPOLE_MOMENTS + DENSITY 2 1 1 + DEVIATION + FORCE_ENV_FILE H2O.inp + G_R + NR_TEMPERATURE 3 + TEMPERATURE 300 460 &CHARGE ATOM O CHARGE -0.834 @@ -22,7 +24,6 @@ ATOM H CHARGE 0.417 &END CHARGE - DEVIATION &END TMC_ANALYSIS_FILES &END TMC &END MOTION diff --git a/tests/optimize_input/regtest-1/argon-fit.inp b/tests/optimize_input/regtest-1/argon-fit.inp index 2965f0b46f..4ddf055038 100644 --- a/tests/optimize_input/regtest-1/argon-fit.inp +++ b/tests/optimize_input/regtest-1/argon-fit.inp @@ -1,18 +1,60 @@ +&GLOBAL + IOLEVEL SILENT + PROJECT REF + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NPT_I + STEPS 1000 + TEMPERATURE 300 + TIMESTEP 0.5 + &BAROSTAT + &END BAROSTAT + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON 1000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &CELL + &EACH + MD 100 + &END EACH + &END CELL + &FORCES + &EACH + MD 100 + &END EACH + &END FORCES + &TRAJECTORY + &EACH + MD 100 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST -! STRESS_TENSOR ANALYTICAL + ! STRESS_TENSOR ANALYTICAL &MM &FORCEFIELD &CHARGE ATOM Ar CHARGE 0.0 - &END + &END CHARGE &NONBONDED &LENNARD-JONES - atoms Ar Ar + ATOMS Ar Ar EPSILON ${PRM01} - SIGMA [angstrom] ${PRM02} RCUT [angstrom] 12.0 + SIGMA [angstrom] ${PRM02} &END LENNARD-JONES &END NONBONDED &END FORCEFIELD @@ -23,62 +65,22 @@ &END POISSON &END MM &SUBSYS - &CELL - A 9.6310875301855674E+00 0.0000000000000000E+00 0.0000000000000000E+00 - B 0.0000000000000000E+00 9.6310875301855674E+00 0.0000000000000000E+00 - C 0.0000000000000000E+00 0.0000000000000000E+00 9.6310875301855674E+00 - &END CELL - &COORD -Ar -2.9801516326320010E-01 -1.3601907871663195E+00 5.5171130487752702E+00 -Ar 3.4149510515239569E+00 1.0652576364029100E+00 5.5460851143546490E+00 -Ar -4.8038262016805466E-01 4.9219660245739698E+00 5.4531759530226092E+00 -Ar 4.3899163615664634E+00 6.3696825498493626E+00 4.7705625410379264E+00 -Ar -5.2621394328845272E-01 1.1638196685656448E+00 -5.1719754234841919E-01 -Ar 3.9341474087017749E+00 -1.1516822001738987E+00 -3.0662688763800350E-01 -Ar 1.4455908175038696E+00 4.1262301758627968E+00 -4.7434313907940118E-01 -Ar 7.3821811477948271E+00 4.1270919924567533E+00 -7.2659402775337623E-01 - &END COORD + &CELL + A 9.6310875301855674E+00 0.0000000000000000E+00 0.0000000000000000E+00 + B 0.0000000000000000E+00 9.6310875301855674E+00 0.0000000000000000E+00 + C 0.0000000000000000E+00 0.0000000000000000E+00 9.6310875301855674E+00 + &END CELL + &COORD + Ar -2.9801516326320010E-01 -1.3601907871663195E+00 5.5171130487752702E+00 + Ar 3.4149510515239569E+00 1.0652576364029100E+00 5.5460851143546490E+00 + Ar -4.8038262016805466E-01 4.9219660245739698E+00 5.4531759530226092E+00 + Ar 4.3899163615664634E+00 6.3696825498493626E+00 4.7705625410379264E+00 + Ar -5.2621394328845272E-01 1.1638196685656448E+00 -5.1719754234841919E-01 + Ar 3.9341474087017749E+00 -1.1516822001738987E+00 -3.0662688763800350E-01 + Ar 1.4455908175038696E+00 4.1262301758627968E+00 -4.7434313907940118E-01 + Ar 7.3821811477948271E+00 4.1270919924567533E+00 -7.2659402775337623E-01 + &END COORD &TOPOLOGY &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT REF - RUN_TYPE MD - IOLEVEL SILENT -&END GLOBAL -&MOTION - &MD - ENSEMBLE NPT_I - TIMESTEP 0.5 - TEMPERATURE 300 - STEPS 1000 - &BAROSTAT - &END - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 1000 - MTS 2 - &END NOSE - &END - &END - &PRINT - &CELL - &EACH - MD 100 - &END - &END - &FORCES - &EACH - MD 100 - &END - &END - &TRAJECTORY - &EACH - MD 100 - &END - &END - &END -&END MOTION diff --git a/tests/optimize_input/regtest-1/argon-ref.inp b/tests/optimize_input/regtest-1/argon-ref.inp index 79503bf4d8..fe3da74053 100644 --- a/tests/optimize_input/regtest-1/argon-ref.inp +++ b/tests/optimize_input/regtest-1/argon-ref.inp @@ -1,3 +1,45 @@ +&GLOBAL + IOLEVEL SILENT + PROJECT REF + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NPT_I + STEPS 100 + TEMPERATURE 300 + TIMESTEP 2.0 + &BAROSTAT + &END BAROSTAT + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON 100 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD + &PRINT + &CELL + &EACH + MD 2 + &END EACH + &END CELL + &FORCES + &EACH + MD 2 + &END EACH + &END FORCES + &TRAJECTORY + &EACH + MD 2 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION + &FORCE_EVAL METHOD FIST STRESS_TENSOR ANALYTICAL @@ -6,13 +48,13 @@ &CHARGE ATOM Ar CHARGE 0.0 - &END + &END CHARGE &NONBONDED &LENNARD-JONES - atoms Ar Ar + ATOMS Ar Ar EPSILON 119.8 - SIGMA [angstrom] 3.4 RCUT [angstrom] 12.0 + SIGMA [angstrom] 3.4 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD @@ -23,62 +65,22 @@ &END POISSON &END MM &SUBSYS - &CELL - A 9.6310875301855674E+00 0.0000000000000000E+00 0.0000000000000000E+00 - B 0.0000000000000000E+00 9.6310875301855674E+00 0.0000000000000000E+00 - C 0.0000000000000000E+00 0.0000000000000000E+00 9.6310875301855674E+00 - &END CELL - &COORD -Ar -2.9801516326320010E-01 -1.3601907871663195E+00 5.5171130487752702E+00 -Ar 3.4149510515239569E+00 1.0652576364029100E+00 5.5460851143546490E+00 -Ar -4.8038262016805466E-01 4.9219660245739698E+00 5.4531759530226092E+00 -Ar 4.3899163615664634E+00 6.3696825498493626E+00 4.7705625410379264E+00 -Ar -5.2621394328845272E-01 1.1638196685656448E+00 -5.1719754234841919E-01 -Ar 3.9341474087017749E+00 -1.1516822001738987E+00 -3.0662688763800350E-01 -Ar 1.4455908175038696E+00 4.1262301758627968E+00 -4.7434313907940118E-01 -Ar 7.3821811477948271E+00 4.1270919924567533E+00 -7.2659402775337623E-01 - &END COORD + &CELL + A 9.6310875301855674E+00 0.0000000000000000E+00 0.0000000000000000E+00 + B 0.0000000000000000E+00 9.6310875301855674E+00 0.0000000000000000E+00 + C 0.0000000000000000E+00 0.0000000000000000E+00 9.6310875301855674E+00 + &END CELL + &COORD + Ar -2.9801516326320010E-01 -1.3601907871663195E+00 5.5171130487752702E+00 + Ar 3.4149510515239569E+00 1.0652576364029100E+00 5.5460851143546490E+00 + Ar -4.8038262016805466E-01 4.9219660245739698E+00 5.4531759530226092E+00 + Ar 4.3899163615664634E+00 6.3696825498493626E+00 4.7705625410379264E+00 + Ar -5.2621394328845272E-01 1.1638196685656448E+00 -5.1719754234841919E-01 + Ar 3.9341474087017749E+00 -1.1516822001738987E+00 -3.0662688763800350E-01 + Ar 1.4455908175038696E+00 4.1262301758627968E+00 -4.7434313907940118E-01 + Ar 7.3821811477948271E+00 4.1270919924567533E+00 -7.2659402775337623E-01 + &END COORD &TOPOLOGY &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT REF - RUN_TYPE MD - IOLEVEL SILENT -&END GLOBAL -&MOTION - &MD - ENSEMBLE NPT_I - TIMESTEP 2.0 - TEMPERATURE 300 - STEPS 100 - &BAROSTAT - &END - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON 100 - MTS 2 - &END NOSE - &END - &END - &PRINT - &CELL - &EACH - MD 2 - &END - &END - &FORCES - &EACH - MD 2 - &END - &END - &TRAJECTORY - &EACH - MD 2 - &END - &END - &END -&END MOTION diff --git a/tests/optimize_input/regtest-1/driver-restart.inp b/tests/optimize_input/regtest-1/driver-restart.inp index b827983a75..10eb1712ac 100644 --- a/tests/optimize_input/regtest-1/driver-restart.inp +++ b/tests/optimize_input/regtest-1/driver-restart.inp @@ -1,55 +1,55 @@ #CPQA DEPENDS driver.inp - &GLOBAL PROGRAM OPTIMIZE_INPUT - RUN_TYPE NONE PROJECT FITRES + RUN_TYPE NONE SEED 1 &TIMINGS THRESHOLD 0.000000001 - &END + &END TIMINGS &END GLOBAL -&OPTIMIZE_INPUT - METHOD FORCE_MATCHING - ACCURACY 0.001 - STEP_SIZE 0.5 - MAX_FUN 500 - &FORCE_MATCHING - OPTIMIZE_FILE_NAME argon-fit.inp - REF_TRAJ_FILE_NAME REF-pos-1.xyz - REF_FORCE_FILE_NAME REF-frc-1.xyz - REF_CELL_FILE_NAME REF-1.cell - GROUP_SIZE 2 - SHIFT_QM 0.0 - SHIFT_MM 0.0 - &COMPARE_ENERGIES - &EACH - POWELL_OPT 5 - &END - &END - &END - &RESTART - &EACH - POWELL_OPT 5 - &END - &END - &HISTORY - &EACH - POWELL_OPT 5 - &END - &END - ! will be randomized by 10% - ! RANDOMIZE_VARIABLES 10 - &VARIABLE - LABEL PRM01 - VALUE 119.8 - &END - &VARIABLE - LABEL PRM02 - VALUE 3.4 - &END -&END + &EXT_RESTART - RESTART_FILE_NAME FITIT-optimize-1.restart + RESTART_FILE_NAME FITIT-optimize-1.restart &END EXT_RESTART +&OPTIMIZE_INPUT + ACCURACY 0.001 + MAX_FUN 500 + METHOD FORCE_MATCHING + STEP_SIZE 0.5 + &FORCE_MATCHING + GROUP_SIZE 2 + OPTIMIZE_FILE_NAME argon-fit.inp + REF_CELL_FILE_NAME REF-1.cell + REF_FORCE_FILE_NAME REF-frc-1.xyz + REF_TRAJ_FILE_NAME REF-pos-1.xyz + SHIFT_MM 0.0 + SHIFT_QM 0.0 + &COMPARE_ENERGIES + &EACH + POWELL_OPT 5 + &END EACH + &END COMPARE_ENERGIES + &END FORCE_MATCHING + &HISTORY + &EACH + POWELL_OPT 5 + &END EACH + &END HISTORY + &RESTART + &EACH + POWELL_OPT 5 + &END EACH + &END RESTART + ! will be randomized by 10% + ! RANDOMIZE_VARIABLES 10 + &VARIABLE + LABEL PRM01 + VALUE 119.8 + &END VARIABLE + &VARIABLE + LABEL PRM02 + VALUE 3.4 + &END VARIABLE +&END OPTIMIZE_INPUT diff --git a/tests/optimize_input/regtest-1/driver-stride.inp b/tests/optimize_input/regtest-1/driver-stride.inp index e66c32d752..7659980615 100644 --- a/tests/optimize_input/regtest-1/driver-stride.inp +++ b/tests/optimize_input/regtest-1/driver-stride.inp @@ -1,53 +1,52 @@ #CPQA DEPENDS argon-ref.inp #CPQA INCLUDE argon-fit.inp - &GLOBAL PROGRAM OPTIMIZE_INPUT - RUN_TYPE NONE PROJECT FITIT + RUN_TYPE NONE SEED 1 &END GLOBAL -&OPTIMIZE_INPUT - METHOD FORCE_MATCHING - ACCURACY 0.0002 - STEP_SIZE 0.5 - MAX_FUN 11 - &FORCE_MATCHING - OPTIMIZE_FILE_NAME argon-fit.inp - REF_TRAJ_FILE_NAME REF-pos-1.xyz - REF_FORCE_FILE_NAME REF-frc-1.xyz - REF_CELL_FILE_NAME REF-1.cell - FRAME_START 3 - FRAME_STOP 17 - FRAME_STRIDE 3 - GROUP_SIZE 2 - SHIFT_QM 0.0 - SHIFT_MM 0.0 - &COMPARE_ENERGIES - &EACH - POWELL_OPT 5 - &END - &END - &END - &RESTART - &EACH - POWELL_OPT 5 - &END - &END - &HISTORY - &EACH - POWELL_OPT 5 - &END - &END - ! will be randomized by 10% - RANDOMIZE_VARIABLES 10 - &VARIABLE - LABEL PRM01 - VALUE 119.8 - &END - &VARIABLE - LABEL PRM02 - VALUE 3.4 - &END -&END +&OPTIMIZE_INPUT + ACCURACY 0.0002 + MAX_FUN 11 + METHOD FORCE_MATCHING + ! will be randomized by 10% + RANDOMIZE_VARIABLES 10 + STEP_SIZE 0.5 + &FORCE_MATCHING + FRAME_START 3 + FRAME_STOP 17 + FRAME_STRIDE 3 + GROUP_SIZE 2 + OPTIMIZE_FILE_NAME argon-fit.inp + REF_CELL_FILE_NAME REF-1.cell + REF_FORCE_FILE_NAME REF-frc-1.xyz + REF_TRAJ_FILE_NAME REF-pos-1.xyz + SHIFT_MM 0.0 + SHIFT_QM 0.0 + &COMPARE_ENERGIES + &EACH + POWELL_OPT 5 + &END EACH + &END COMPARE_ENERGIES + &END FORCE_MATCHING + &HISTORY + &EACH + POWELL_OPT 5 + &END EACH + &END HISTORY + &RESTART + &EACH + POWELL_OPT 5 + &END EACH + &END RESTART + &VARIABLE + LABEL PRM01 + VALUE 119.8 + &END VARIABLE + &VARIABLE + LABEL PRM02 + VALUE 3.4 + &END VARIABLE +&END OPTIMIZE_INPUT diff --git a/tests/optimize_input/regtest-1/driver.inp b/tests/optimize_input/regtest-1/driver.inp index 5effb87765..84e7e4dbff 100644 --- a/tests/optimize_input/regtest-1/driver.inp +++ b/tests/optimize_input/regtest-1/driver.inp @@ -1,50 +1,49 @@ #CPQA DEPENDS argon-ref.inp #CPQA INCLUDE argon-fit.inp - &GLOBAL PROGRAM OPTIMIZE_INPUT - RUN_TYPE NONE PROJECT FITIT + RUN_TYPE NONE SEED 1 &END GLOBAL -&OPTIMIZE_INPUT - METHOD FORCE_MATCHING - ACCURACY 0.0002 - STEP_SIZE 0.5 - MAX_FUN 11 - &FORCE_MATCHING - OPTIMIZE_FILE_NAME argon-fit.inp - REF_TRAJ_FILE_NAME REF-pos-1.xyz - REF_FORCE_FILE_NAME REF-frc-1.xyz - REF_CELL_FILE_NAME REF-1.cell - GROUP_SIZE 2 - SHIFT_QM 0.0 - SHIFT_MM 0.0 - &COMPARE_ENERGIES - &EACH - POWELL_OPT 5 - &END - &END - &END - &RESTART - &EACH - POWELL_OPT 5 - &END - &END - &HISTORY - &EACH - POWELL_OPT 5 - &END - &END - ! will be randomized by 10% - RANDOMIZE_VARIABLES 10 - &VARIABLE - LABEL PRM01 - VALUE 119.8 - &END - &VARIABLE - LABEL PRM02 - VALUE 3.4 - &END -&END +&OPTIMIZE_INPUT + ACCURACY 0.0002 + MAX_FUN 11 + METHOD FORCE_MATCHING + ! will be randomized by 10% + RANDOMIZE_VARIABLES 10 + STEP_SIZE 0.5 + &FORCE_MATCHING + GROUP_SIZE 2 + OPTIMIZE_FILE_NAME argon-fit.inp + REF_CELL_FILE_NAME REF-1.cell + REF_FORCE_FILE_NAME REF-frc-1.xyz + REF_TRAJ_FILE_NAME REF-pos-1.xyz + SHIFT_MM 0.0 + SHIFT_QM 0.0 + &COMPARE_ENERGIES + &EACH + POWELL_OPT 5 + &END EACH + &END COMPARE_ENERGIES + &END FORCE_MATCHING + &HISTORY + &EACH + POWELL_OPT 5 + &END EACH + &END HISTORY + &RESTART + &EACH + POWELL_OPT 5 + &END EACH + &END RESTART + &VARIABLE + LABEL PRM01 + VALUE 119.8 + &END VARIABLE + &VARIABLE + LABEL PRM02 + VALUE 3.4 + &END VARIABLE +&END OPTIMIZE_INPUT diff --git a/tests/xTB/regtest-1/ch2o.inp b/tests/xTB/regtest-1/ch2o.inp index 32747ed737..5543ad1573 100644 --- a/tests/xTB/regtest-1/ch2o.inp +++ b/tests/xTB/regtest-1/ch2o.inp @@ -1,30 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH2O + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + DX 0.0001 + EPS_NO_ERROR_CHECK 0.000001 + STOP_ON_MISMATCH F +&END DEBUG + &FORCE_EVAL &DFT &QS METHOD xTB - &xTB - COULOMB_INTERACTION T - &PARAMETER - DISPERSION_PARAMETER_FILE dftd3.dat - &END PARAMETER - &ATOM_PARAMETER - N 0.476106 0.042507 1.727773 5.498808 2s -12.745585 0.0 -20.058000 2.050067 - 2p -1.428367 0.315090 -12.889326 2.113682 - O 0.583349 -0.005102 2.004253 5.171786 2s -13.729047 0.0 -23.398376 2.345365 - 2p -4.453341 0.374608 -17.886554 2.153060 - C 0.479988 1.053856 1.281954 4.428763 2s -7.082170 0.0 -13.587210 1.960324 - 2p 0.812216 -0.471181 -10.052785 1.832096 - &END ATOM_PARAMETER + &XTB + COULOMB_INTERACTION T + &ATOM_PARAMETER + N 0.476106 0.042507 1.727773 5.498808 2s -12.745585 0.0 -20.058000 2.050067 + 2p -1.428367 0.315090 -12.889326 2.113682 + O 0.583349 -0.005102 2.004253 5.171786 2s -13.729047 0.0 -23.398376 2.345365 + 2p -4.453341 0.374608 -17.886554 2.153060 + C 0.479988 1.053856 1.281954 4.428763 2s -7.082170 0.0 -13.587210 1.960324 + 2p 0.812216 -0.471181 -10.052785 1.832096 + &END ATOM_PARAMETER + &PARAMETER + DISPERSION_PARAMETER_FILE dftd3.dat + &END PARAMETER &END XTB &END QS &SCF - SCF_GUESS MOPAC - MAX_SCF 100 EPS_SCF 1.e-8 + MAX_SCF 100 + SCF_GUESS MOPAC &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.2 - &END + ALPHA 0.2 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &END DFT &SUBSYS @@ -33,22 +47,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH2O - RUN_TYPE DEBUG - PRINT_LEVEL LOW -&END GLOBAL -&DEBUG - DEBUG_FORCES T - DEBUG_STRESS_TENSOR F - DX 0.0001 - EPS_NO_ERROR_CHECK 0.000001 - STOP_ON_MISMATCH F -&END DEBUG diff --git a/tests/xTB/regtest-1/ch2o_geo.inp b/tests/xTB/regtest-1/ch2o_geo.inp index c5fb882a7d..d8f35d132a 100644 --- a/tests/xTB/regtest-1/ch2o_geo.inp +++ b/tests/xTB/regtest-1/ch2o_geo.inp @@ -1,21 +1,27 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH2O + RUN_TYPE GEO_OPT +&END GLOBAL + &FORCE_EVAL &DFT &QS METHOD xTB - &xTB - &PARAMETER - DISPERSION_PARAMETER_FILE dftd3.dat - &END PARAMETER + &XTB + &PARAMETER + DISPERSION_PARAMETER_FILE dftd3.dat + &END PARAMETER &END XTB &END QS &SCF - SCF_GUESS MOPAC - MAX_SCF 100 EPS_SCF 1.e-7 + MAX_SCF 100 + SCF_GUESS MOPAC &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.2 - &END + ALPHA 0.2 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &END DFT &SUBSYS @@ -24,15 +30,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH2O - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/xTB/regtest-1/ch2o_lsd.inp b/tests/xTB/regtest-1/ch2o_lsd.inp index 62edafd60d..81b85f41aa 100644 --- a/tests/xTB/regtest-1/ch2o_lsd.inp +++ b/tests/xTB/regtest-1/ch2o_lsd.inp @@ -1,30 +1,44 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH2O + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + DX 0.0001 + EPS_NO_ERROR_CHECK 0.000001 + STOP_ON_MISMATCH F +&END DEBUG + &FORCE_EVAL &DFT CHARGE 1 LSD &QS METHOD xTB - &xTB - &PARAMETER - DISPERSION_PARAMETER_FILE dftd3.dat - &END PARAMETER - &ATOM_PARAMETER - N 0.476106 0.042507 1.727773 5.498808 2s -12.745585 0.0 -20.058000 2.050067 - 2p -1.428367 0.315090 -12.889326 2.113682 - O 0.583349 -0.005102 2.004253 5.171786 2s -13.729047 0.0 -23.398376 2.345365 - 2p -4.453341 0.374608 -17.886554 2.153060 - C 0.479988 1.053856 1.281954 4.428763 2s -7.082170 0.0 -13.587210 1.960324 - 2p 0.812216 -0.471181 -10.052785 1.832096 - &END ATOM_PARAMETER + &XTB + &ATOM_PARAMETER + N 0.476106 0.042507 1.727773 5.498808 2s -12.745585 0.0 -20.058000 2.050067 + 2p -1.428367 0.315090 -12.889326 2.113682 + O 0.583349 -0.005102 2.004253 5.171786 2s -13.729047 0.0 -23.398376 2.345365 + 2p -4.453341 0.374608 -17.886554 2.153060 + C 0.479988 1.053856 1.281954 4.428763 2s -7.082170 0.0 -13.587210 1.960324 + 2p 0.812216 -0.471181 -10.052785 1.832096 + &END ATOM_PARAMETER + &PARAMETER + DISPERSION_PARAMETER_FILE dftd3.dat + &END PARAMETER &END XTB &END QS &SCF - MAX_SCF 100 EPS_SCF 1.e-8 + MAX_SCF 100 &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.2 - &END + ALPHA 0.2 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &END DFT &SUBSYS @@ -33,22 +47,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH2O - RUN_TYPE DEBUG - PRINT_LEVEL LOW -&END GLOBAL -&DEBUG - DEBUG_FORCES T - DEBUG_STRESS_TENSOR F - DX 0.0001 - EPS_NO_ERROR_CHECK 0.000001 - STOP_ON_MISMATCH F -&END DEBUG diff --git a/tests/xTB/regtest-1/ch2o_smear.inp b/tests/xTB/regtest-1/ch2o_smear.inp index c95f6f8342..32cdf1df58 100644 --- a/tests/xTB/regtest-1/ch2o_smear.inp +++ b/tests/xTB/regtest-1/ch2o_smear.inp @@ -1,25 +1,39 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH2O + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + DX 0.0001 + EPS_NO_ERROR_CHECK 0.000001 + STOP_ON_MISMATCH F +&END DEBUG + &FORCE_EVAL &DFT CHARGE 1 &QS METHOD xTB - &xTB - &PARAMETER - DISPERSION_PARAMETER_FILE dftd3.dat - &END PARAMETER + &XTB + &PARAMETER + DISPERSION_PARAMETER_FILE dftd3.dat + &END PARAMETER &END XTB &END QS &SCF - SCF_GUESS MOPAC - MAX_SCF 100 + ADDED_MOS 10 EPS_SCF 1.e-8 + MAX_SCF 100 + SCF_GUESS MOPAC &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.2 - &END + ALPHA 0.2 + METHOD DIRECT_P_MIXING + &END MIXING &SMEAR - &END - ADDED_MOS 10 + &END SMEAR &END SCF &END DFT &SUBSYS @@ -28,22 +42,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH2O - RUN_TYPE DEBUG - PRINT_LEVEL LOW -&END GLOBAL -&DEBUG - DEBUG_FORCES T - DEBUG_STRESS_TENSOR F - DX 0.0001 - EPS_NO_ERROR_CHECK 0.000001 - STOP_ON_MISMATCH F -&END DEBUG diff --git a/tests/xTB/regtest-1/fhpot.inp b/tests/xTB/regtest-1/fhpot.inp index f31858e117..1a6392cb7c 100644 --- a/tests/xTB/regtest-1/fhpot.inp +++ b/tests/xTB/regtest-1/fhpot.inp @@ -1,92 +1,93 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &COLLECTIVE OFF + COLVAR 1 + INTERMOLECULAR FALSE + MOLNAME H2 + TARGET [BOHR] 1.40 + &END COLLECTIVE + &VIRTUAL_SITE + ATOMS 3 2 1 2 + INTERMOLECULAR FALSE + MOLNAME H2 + PARAMETERS 0.250000000 0.250000000 + &END VIRTUAL_SITE + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 100 + TIMESTEP 1.0 + &END MD + &PRINT + &FORCES ON + FORMAT XYZ + &EACH + MD 2 + &END EACH + &END FORCES + &VELOCITIES ON + FORMAT XYZ + &EACH + MD 2 + &END EACH + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL &DFT &QS METHOD xTB - &xTB - DO_EWALD T - DO_NONBONDED T - &NONBONDED - # Feynman-Hibbs-Potential - # E : LJ epsilon value [Hartree] - # S : LJ sigma value [Bohr] - # K : hbar**2 / 24*k (mu: reduced mass, k: Boltzmann constant) - # T : Temperature [Kelvin] - # mu: reduced mass [atomic units] - &GENPOT - ATOMS X X - FUNCTION 24*E*( K/(mu*T*S*S)*( 22*(S/r)**14 - 5*(S/r)**8) + (K/(mu*T*S*S))**2*( 2002*(S/r)**16 - 140*(S/r)**10) ) - PARAMETERS E S K T mu - VALUES 8.2337E-5 4.830 7.217825 20.0 0.5 - VARIABLES r - &END GENPOT + &XTB + DO_EWALD T + DO_NONBONDED T + &NONBONDED + # Feynman-Hibbs-Potential + # E : LJ epsilon value [Hartree] + # S : LJ sigma value [Bohr] + # K : hbar**2 / 24*k (mu: reduced mass, k: Boltzmann constant) + # T : Temperature [Kelvin] + # mu: reduced mass [atomic units] + &GENPOT + ATOMS X X + FUNCTION 24*E*( K/(mu*T*S*S)*( 22*(S/r)**14 - 5*(S/r)**8) + (K/(mu*T*S*S))**2*( 2002*(S/r)**16 - 140*(S/r)**10) ) + PARAMETERS E S K T mu + VALUES 8.2337E-5 4.830 7.217825 20.0 0.5 + VARIABLES r + &END GENPOT &END NONBONDED &END XTB &END QS &SCF - SCF_GUESS MOPAC - MAX_SCF 100 EPS_SCF 1.e-8 + MAX_SCF 100 + SCF_GUESS MOPAC &END SCF &END DFT &SUBSYS &CELL ABC 10.0 10.0 10.0 &END CELL - &COORD - UNIT bohr - H 0.000000 0.000000 20.000000 H2 - H 1.360000 0.000000 20.000000 H2 - X 0.680000 0.000000 20.000000 H2 - H -4.000000 0.000000 20.000000 H2 - H -4.000000 1.360000 20.000000 H2 - X -4.000000 0.680000 20.000000 H2 - &END COORD &COLVAR &DISTANCE ATOMS 1 2 &END DISTANCE &END COLVAR + &COORD + UNIT bohr + H 0.000000 0.000000 20.000000 H2 + H 1.360000 0.000000 20.000000 H2 + X 0.680000 0.000000 20.000000 H2 + H -4.000000 0.000000 20.000000 H2 + H -4.000000 1.360000 20.000000 H2 + X -4.000000 0.680000 20.000000 H2 + &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2 - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 1.0 - TEMPERATURE 100 - &END MD - &CONSTRAINT - &COLLECTIVE OFF - MOLNAME H2 - COLVAR 1 - INTERMOLECULAR FALSE - TARGET [BOHR] 1.40 - &END COLLECTIVE - &VIRTUAL_SITE - MOLNAME H2 - INTERMOLECULAR FALSE - ATOMS 3 2 1 2 - PARAMETERS 0.250000000 0.250000000 - &END VIRTUAL_SITE - &END CONSTRAINT - &PRINT - &FORCES ON - &EACH - MD 2 - &END EACH - FORMAT XYZ - &END FORCES - &VELOCITIES ON - &EACH - MD 2 - &END EACH - FORMAT XYZ - &END VELOCITIES - &END PRINT -&END MOTION - diff --git a/tests/xTB/regtest-1/ghost.inp b/tests/xTB/regtest-1/ghost.inp index 29c881476f..cafcdb0504 100644 --- a/tests/xTB/regtest-1/ghost.inp +++ b/tests/xTB/regtest-1/ghost.inp @@ -1,12 +1,18 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL &DFT &QS METHOD xTB &END QS &SCF - SCF_GUESS MOPAC - MAX_SCF 100 EPS_SCF 1.e-5 + MAX_SCF 100 + SCF_GUESS MOPAC &END SCF &END DFT &SUBSYS @@ -14,15 +20,10 @@ ABC 10.0 10.0 10.0 &END CELL &COORD - UNIT bohr - H 0.000000 0.000000 0.000000 - H 1.360000 0.000000 0.000000 - X 0.680000 0.000000 0.000000 + UNIT bohr + H 0.000000 0.000000 0.000000 + H 1.360000 0.000000 0.000000 + X 0.680000 0.000000 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/xTB/regtest-1/ghost_md.inp b/tests/xTB/regtest-1/ghost_md.inp index 7f6c6769d1..953422a6e1 100644 --- a/tests/xTB/regtest-1/ghost_md.inp +++ b/tests/xTB/regtest-1/ghost_md.inp @@ -1,25 +1,68 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2 + RUN_TYPE MD +&END GLOBAL + +&MOTION + &CONSTRAINT + &COLLECTIVE + COLVAR 1 + INTERMOLECULAR FALSE + MOLNAME H2 + TARGET [BOHR] 1.40 + &END COLLECTIVE + &VIRTUAL_SITE + ATOMS 3 2 1 2 + INTERMOLECULAR FALSE + MOLNAME H2 + PARAMETERS 0.250000000 0.250000000 + &END VIRTUAL_SITE + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 100 + TIMESTEP 1.0 + &END MD + &PRINT + &FORCES ON + FORMAT XYZ + &EACH + MD 2 + &END EACH + &END FORCES + &VELOCITIES ON + FORMAT XYZ + &EACH + MD 2 + &END EACH + &END VELOCITIES + &END PRINT +&END MOTION + &FORCE_EVAL &DFT &QS METHOD xTB - &xTB - DO_EWALD F - DO_NONBONDED T - &NONBONDED - &GENPOT - ATOMS X X - FUNCTION 4*E*( (S/r)**8 - (S/r)**6 ) - PARAMETERS E S - VALUES 8.2337E-5 4.830 - VARIABLES r - &END GENPOT + &XTB + DO_EWALD F + DO_NONBONDED T + &NONBONDED + &GENPOT + ATOMS X X + FUNCTION 4*E*( (S/r)**8 - (S/r)**6 ) + PARAMETERS E S + VALUES 8.2337E-5 4.830 + VARIABLES r + &END GENPOT &END NONBONDED &END XTB &END QS &SCF - SCF_GUESS MOPAC - MAX_SCF 100 EPS_SCF 1.e-10 + MAX_SCF 100 + SCF_GUESS MOPAC &END SCF &END DFT &SUBSYS @@ -27,61 +70,19 @@ ABC 40.0 40.0 40.0 PERIODIC NONE &END CELL - &COORD - UNIT bohr - H 0.000000 0.000000 20.000000 H2 - H 1.360000 0.000000 20.000000 H2 - X 0.680000 0.000000 20.000000 H2 - H -2.000000 0.000000 20.000000 H2 - H -2.000000 1.360000 20.000000 H2 - X -2.000000 0.680000 20.000000 H2 - &END COORD &COLVAR &DISTANCE ATOMS 1 2 &END DISTANCE &END COLVAR + &COORD + UNIT bohr + H 0.000000 0.000000 20.000000 H2 + H 1.360000 0.000000 20.000000 H2 + X 0.680000 0.000000 20.000000 H2 + H -2.000000 0.000000 20.000000 H2 + H -2.000000 1.360000 20.000000 H2 + X -2.000000 0.680000 20.000000 H2 + &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2 - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP 1.0 - TEMPERATURE 100 - &END MD - &CONSTRAINT - &COLLECTIVE - MOLNAME H2 - COLVAR 1 - INTERMOLECULAR FALSE - TARGET [BOHR] 1.40 - &END COLLECTIVE - &VIRTUAL_SITE - MOLNAME H2 - INTERMOLECULAR FALSE - ATOMS 3 2 1 2 - PARAMETERS 0.250000000 0.250000000 - &END VIRTUAL_SITE - &END CONSTRAINT - &PRINT - &FORCES ON - &EACH - MD 2 - &END EACH - FORMAT XYZ - &END FORCES - &VELOCITIES ON - &EACH - MD 2 - &END EACH - FORMAT XYZ - &END VELOCITIES - &END PRINT -&END MOTION - diff --git a/tests/xTB/regtest-1/h2.inp b/tests/xTB/regtest-1/h2.inp index 7642b6f6cb..378d3dfc98 100644 --- a/tests/xTB/regtest-1/h2.inp +++ b/tests/xTB/regtest-1/h2.inp @@ -1,23 +1,37 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2 + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + DX 0.001 + EPS_NO_ERROR_CHECK 0.000001 + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL &DFT &QS METHOD xTB - &xTB - STO_NG 6 - HYDROGEN_STO_NG 4 - &PARAMETER - DISPERSION_PARAMETER_FILE dftd3.dat - &END PARAMETER + &XTB + HYDROGEN_STO_NG 4 + STO_NG 6 + &PARAMETER + DISPERSION_PARAMETER_FILE dftd3.dat + &END PARAMETER &END XTB &END QS &SCF - SCF_GUESS MOPAC - MAX_SCF 100 EPS_SCF 1.e-10 + MAX_SCF 100 + SCF_GUESS MOPAC &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.75 - &END + ALPHA 0.75 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &END DFT &SUBSYS @@ -25,21 +39,9 @@ ABC 10.0 10.0 10.0 &END CELL &COORD - UNIT bohr - H 0.000000 0.000000 0.000000 - H 1.360000 0.000000 0.000000 + UNIT bohr + H 0.000000 0.000000 0.000000 + H 1.360000 0.000000 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2 - RUN_TYPE DEBUG - PRINT_LEVEL LOW -&END GLOBAL -&DEBUG - DEBUG_FORCES T - DEBUG_STRESS_TENSOR F - DX 0.001 - EPS_NO_ERROR_CHECK 0.000001 - STOP_ON_MISMATCH T -&END DEBUG diff --git a/tests/xTB/regtest-1/h2_kab.inp b/tests/xTB/regtest-1/h2_kab.inp index b342336c6e..6c83821ee8 100644 --- a/tests/xTB/regtest-1/h2_kab.inp +++ b/tests/xTB/regtest-1/h2_kab.inp @@ -1,24 +1,38 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2 + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + DX 0.001 + EPS_NO_ERROR_CHECK 0.000001 + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL &DFT &QS METHOD xTB - &xTB - STO_NG 6 - HYDROGEN_STO_NG 4 - &PARAMETER - DISPERSION_PARAMETER_FILE dftd3.dat - KAB_PARAM H H 0.9 - &END PARAMETER + &XTB + HYDROGEN_STO_NG 4 + STO_NG 6 + &PARAMETER + DISPERSION_PARAMETER_FILE dftd3.dat + KAB_PARAM H H 0.9 + &END PARAMETER &END XTB &END QS &SCF - SCF_GUESS MOPAC - MAX_SCF 100 EPS_SCF 1.e-10 + MAX_SCF 100 + SCF_GUESS MOPAC &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.75 - &END + ALPHA 0.75 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &END DFT &SUBSYS @@ -26,21 +40,9 @@ ABC 10.0 10.0 10.0 &END CELL &COORD - UNIT bohr - H 0.000000 0.000000 0.000000 - H 1.360000 0.000000 0.000000 + UNIT bohr + H 0.000000 0.000000 0.000000 + H 1.360000 0.000000 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2 - RUN_TYPE DEBUG - PRINT_LEVEL LOW -&END GLOBAL -&DEBUG - DEBUG_FORCES T - DEBUG_STRESS_TENSOR F - DX 0.001 - EPS_NO_ERROR_CHECK 0.000001 - STOP_ON_MISMATCH T -&END DEBUG diff --git a/tests/xTB/regtest-1/h2o-atprop.inp b/tests/xTB/regtest-1/h2o-atprop.inp index 3cebf2f1dc..85454dfab6 100644 --- a/tests/xTB/regtest-1/h2o-atprop.inp +++ b/tests/xTB/regtest-1/h2o-atprop.inp @@ -1,161 +1,163 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NPT_I + STEPS 3 + TEMPERATURE 330.0 + TIMESTEP 0.48 + &BAROSTAT + PRESSURE 1.0 + TIMECON 300 + &END BAROSTAT + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON [wavenumber_t] 2000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL STRESS_TENSOR ANALYTICAL - &PROPERTIES - &ATOMIC - ENERGY - PRESSURE - &END ATOMIC - &END PROPERTIES &DFT - &QS - METHOD xTB - &xTB - DO_EWALD T - COULOMB_INTERACTION T - TB3_INTERACTION T - &END - &END QS - &SCF - SCF_GUESS MOPAC - EPS_SCF 1.E-5 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.75 - &END - MAX_SCF 20 - &END SCF &POISSON &EWALD - O_SPLINE 6 + O_SPLINE 6 &END EWALD &END POISSON + &QS + METHOD xTB + &XTB + COULOMB_INTERACTION T + DO_EWALD T + TB3_INTERACTION T + &END XTB + &END QS + &SCF + EPS_SCF 1.E-5 + MAX_SCF 20 + SCF_GUESS MOPAC + &MIXING + ALPHA 0.75 + METHOD DIRECT_P_MIXING + &END MIXING + &END SCF &END DFT + &PROPERTIES + &ATOMIC + ENERGY + PRESSURE + &END ATOMIC + &END PROPERTIES &SUBSYS &CELL ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NPT_I - STEPS 3 - TIMESTEP 0.48 - TEMPERATURE 330.0 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON [wavenumber_t] 2000 - MTS 2 - &END NOSE - &END - &BAROSTAT - PRESSURE 1.0 - TIMECON 300 - &END BAROSTAT - &END MD -&END MOTION diff --git a/tests/xTB/regtest-1/h2o-atprop0.inp b/tests/xTB/regtest-1/h2o-atprop0.inp index 0c6c387742..f3e084acbf 100644 --- a/tests/xTB/regtest-1/h2o-atprop0.inp +++ b/tests/xTB/regtest-1/h2o-atprop0.inp @@ -1,145 +1,146 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL STRESS_TENSOR ANALYTICAL - &PROPERTIES - &ATOMIC - ENERGY - PRESSURE - &END ATOMIC - &END PROPERTIES &DFT - &QS - METHOD xTB - &xTB - DO_EWALD T - COULOMB_INTERACTION F - TB3_INTERACTION F - &PARAMETER - DISPERSION_PARAMETER_FILE dftd3.dat - &END PARAMETER - &END - &END QS - &SCF - SCF_GUESS MOPAC - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.75 - &END - MAX_SCF 100 - &END SCF &POISSON &EWALD - EWALD_TYPE SPME - GMAX 45 - O_SPLINE 8 + EWALD_TYPE SPME + GMAX 45 + O_SPLINE 8 &END EWALD &END POISSON + &QS + METHOD xTB + &XTB + COULOMB_INTERACTION F + DO_EWALD T + TB3_INTERACTION F + &PARAMETER + DISPERSION_PARAMETER_FILE dftd3.dat + &END PARAMETER + &END XTB + &END QS + &SCF + MAX_SCF 100 + SCF_GUESS MOPAC + &MIXING + ALPHA 0.75 + METHOD DIRECT_P_MIXING + &END MIXING + &END SCF &END DFT + &PROPERTIES + &ATOMIC + ENERGY + PRESSURE + &END ATOMIC + &END PROPERTIES &SUBSYS &CELL ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/xTB/regtest-1/h2o-md.inp b/tests/xTB/regtest-1/h2o-md.inp index a399ca09e9..d65e42e96e 100644 --- a/tests/xTB/regtest-1/h2o-md.inp +++ b/tests/xTB/regtest-1/h2o-md.inp @@ -1,26 +1,41 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 3 + TEMPERATURE 330.0 + TIMESTEP 0.48 + &END MD +&END MOTION + &FORCE_EVAL &DFT &QS METHOD xTB - &xTB - DO_EWALD T + &XTB + DO_EWALD T &PARAMETER - DISPERSION_PARAMETER_FILE dftd3.dat + DISPERSION_PARAMETER_FILE dftd3.dat &END PARAMETER - &END + &END XTB &END QS &SCF - SCF_GUESS MOPAC EPS_SCF 1.e-5 + MAX_SCF 10 + SCF_GUESS MOPAC &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.e-5 - &END - MAX_SCF 10 + EPS_SCF 1.e-5 + MAX_SCF 10 + &END OUTER_SCF &END SCF &END DFT &SUBSYS @@ -28,115 +43,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 3 - TIMESTEP 0.48 - TEMPERATURE 330.0 - &END MD -&END MOTION diff --git a/tests/xTB/regtest-1/h2o_dimer.inp b/tests/xTB/regtest-1/h2o_dimer.inp index 96f73cd9b9..8546837775 100644 --- a/tests/xTB/regtest-1/h2o_dimer.inp +++ b/tests/xTB/regtest-1/h2o_dimer.inp @@ -1,27 +1,37 @@ &GLOBAL - PROJECT WaterDimer - RUN_TYPE DEBUG PRINT_LEVEL MEDIUM + PROJECT WaterDimer + RUN_TYPE DEBUG &END GLOBAL + +&DEBUG + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + DX 0.00005 + EPS_NO_ERROR_CHECK 0.0001 + MAX_RELATIVE_ERROR 0.75 + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL &DFT - &QS - METHOD xTB - EPS_DEFAULT 1.0e-14 - &xTB - DO_EWALD FALSE - &END xTB - &END QS - &SCF - SCF_GUESS MOPAC - MAX_SCF 200 - EPS_SCF 1.0e-8 - &END SCF &PRINT &MO EIGENVALUES &END MO &END PRINT + &QS + EPS_DEFAULT 1.0e-14 + METHOD xTB + &XTB + DO_EWALD FALSE + &END XTB + &END QS + &SCF + EPS_SCF 1.0e-8 + MAX_SCF 200 + SCF_GUESS MOPAC + &END SCF &END DFT &SUBSYS &CELL @@ -39,12 +49,3 @@ &END COORD &END SUBSYS &END FORCE_EVAL -&DEBUG - DEBUG_FORCES T - DEBUG_STRESS_TENSOR F - DX 0.00005 - EPS_NO_ERROR_CHECK 0.0001 - STOP_ON_MISMATCH T - MAX_RELATIVE_ERROR 0.75 -&END DEBUG - diff --git a/tests/xTB/regtest-1/h2o_str.inp b/tests/xTB/regtest-1/h2o_str.inp index 0a6913e120..092b3197e4 100644 --- a/tests/xTB/regtest-1/h2o_str.inp +++ b/tests/xTB/regtest-1/h2o_str.inp @@ -2,57 +2,58 @@ &FORCE_EVAL STRESS_TENSOR ANALYTICAL &DFT - &QS - METHOD xTB - &xTB - DO_EWALD T - &END - EPS_DEFAULT 1.E-14 - &END QS - &SCF - SCF_GUESS MOPAC - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.25 - &END - MAX_SCF 200 - EPS_SCF 1.e-7 - &END SCF &KPOINTS - SCHEME NONE + SCHEME NONE &END KPOINTS &POISSON &EWALD - ALPHA 3.0 + ALPHA 3.0 &END EWALD &END POISSON + &QS + EPS_DEFAULT 1.E-14 + METHOD xTB + &XTB + DO_EWALD T + &END XTB + &END QS + &SCF + EPS_SCF 1.e-7 + MAX_SCF 200 + SCF_GUESS MOPAC + &MIXING + ALPHA 0.25 + METHOD DIRECT_P_MIXING + &END MIXING + &END SCF &END DFT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 5.0 5.0 10.0 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL &COORD - O -4.583 5.333 1.560 - H -3.777 5.331 0.943 - H -5.081 4.589 1.176 + O -4.583 5.333 1.560 + H -3.777 5.331 0.943 + H -5.081 4.589 1.176 &END COORD + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL LOW PROJECT h2o RUN_TYPE DEBUG - PRINT_LEVEL LOW &END GLOBAL -&DEBUG - DEBUG_FORCES F - DEBUG_STRESS_TENSOR T - DX 0.002 - EPS_NO_ERROR_CHECK 0.0001 - STOP_ON_MISMATCH T - MAX_RELATIVE_ERROR 0.5 -&END DEBUG +&DEBUG + DEBUG_FORCES F + DEBUG_STRESS_TENSOR T + DX 0.002 + EPS_NO_ERROR_CHECK 0.0001 + MAX_RELATIVE_ERROR 0.5 + STOP_ON_MISMATCH T +&END DEBUG diff --git a/tests/xTB/regtest-1/h2o_strsym.inp b/tests/xTB/regtest-1/h2o_strsym.inp index 98b2b7f0cd..4a9ab03dd6 100644 --- a/tests/xTB/regtest-1/h2o_strsym.inp +++ b/tests/xTB/regtest-1/h2o_strsym.inp @@ -2,58 +2,59 @@ &FORCE_EVAL STRESS_TENSOR ANALYTICAL &DFT - &QS - METHOD xTB - &xTB - DO_EWALD T - &END - EPS_DEFAULT 1.E-14 - &END QS - &SCF - SCF_GUESS MOPAC - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.25 - &END - MAX_SCF 200 - EPS_SCF 1.e-7 - &END SCF &KPOINTS - SCHEME NONE + SCHEME NONE &END KPOINTS &POISSON &EWALD - ALPHA 3.0 + ALPHA 3.0 &END EWALD &END POISSON + &QS + EPS_DEFAULT 1.E-14 + METHOD xTB + &XTB + DO_EWALD T + &END XTB + &END QS + &SCF + EPS_SCF 1.e-7 + MAX_SCF 200 + SCF_GUESS MOPAC + &MIXING + ALPHA 0.25 + METHOD DIRECT_P_MIXING + &END MIXING + &END SCF &END DFT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 5.0 5.0 5.0 - SYMMETRY CUBIC MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + SYMMETRY CUBIC &END CELL &COORD - O -4.583 5.333 1.560 - H -3.777 5.331 0.943 - H -5.081 4.589 1.176 + O -4.583 5.333 1.560 + H -3.777 5.331 0.943 + H -5.081 4.589 1.176 &END COORD + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL LOW PROJECT h2o RUN_TYPE DEBUG - PRINT_LEVEL LOW &END GLOBAL -&DEBUG - DEBUG_FORCES F - DEBUG_STRESS_TENSOR T - DX 0.0002 - EPS_NO_ERROR_CHECK 0.0001 - STOP_ON_MISMATCH T - MAX_RELATIVE_ERROR 0.5 -&END DEBUG +&DEBUG + DEBUG_FORCES F + DEBUG_STRESS_TENSOR T + DX 0.0002 + EPS_NO_ERROR_CHECK 0.0001 + MAX_RELATIVE_ERROR 0.5 + STOP_ON_MISMATCH T +&END DEBUG diff --git a/tests/xTB/regtest-1/hf.inp b/tests/xTB/regtest-1/hf.inp index 16d1061c10..07a42b30aa 100644 --- a/tests/xTB/regtest-1/hf.inp +++ b/tests/xTB/regtest-1/hf.inp @@ -2,65 +2,67 @@ &FORCE_EVAL STRESS_TENSOR ANALYTICAL &DFT - &QS - METHOD xTB - &xTB - STO_NG 6 - HYDROGEN_STO_NG 4 - DO_EWALD T - COULOMB_INTERACTION T - TB3_INTERACTION T - &PARAMETER - DISPERSION_PARAMETER_FILE dftd3.dat - &END PARAMETER - &END XTB - &END QS + &KPOINTS + #SCHEME NONE + SCHEME GAMMA + #SCHEME MONKHORST-PACK 1 1 1 + &END KPOINTS &POISSON &EWALD - ALPHA 10.0 - EWALD_TYPE SPME - GMAX 75 + ALPHA 10.0 + EWALD_TYPE SPME + GMAX 75 &END EWALD &END POISSON - &KPOINTS - #SCHEME NONE - SCHEME GAMMA - #SCHEME MONKHORST-PACK 1 1 1 - &END KPOINTS + &QS + METHOD xTB + &XTB + COULOMB_INTERACTION T + DO_EWALD T + HYDROGEN_STO_NG 4 + STO_NG 6 + TB3_INTERACTION T + &PARAMETER + DISPERSION_PARAMETER_FILE dftd3.dat + &END PARAMETER + &END XTB + &END QS &SCF - SCF_GUESS MOPAC - MAX_SCF 100 EPS_SCF 1.e-7 + MAX_SCF 100 + SCF_GUESS MOPAC &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.40 - &END + ALPHA 0.40 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &END DFT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 4.0 4.0 4.0 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL &COORD - H 0.000000 0.000000 0.000000 - F 0.980000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 + F 0.980000 0.000000 0.000000 &END COORD + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL - PROJECT HF - RUN_TYPE DEBUG #RUN_TYPE ENERGY_FORCE PRINT_LEVEL LOW + PROJECT HF + RUN_TYPE DEBUG &END GLOBAL + &DEBUG - DEBUG_FORCES F - DEBUG_STRESS_TENSOR T - DX 0.002 - EPS_NO_ERROR_CHECK 0.000001 - STOP_ON_MISMATCH T + DEBUG_FORCES F + DEBUG_STRESS_TENSOR T + DX 0.002 + EPS_NO_ERROR_CHECK 0.000001 + STOP_ON_MISMATCH T &END DEBUG diff --git a/tests/xTB/regtest-1/si_geo.inp b/tests/xTB/regtest-1/si_geo.inp index 1c94e68170..94c8129cc1 100644 --- a/tests/xTB/regtest-1/si_geo.inp +++ b/tests/xTB/regtest-1/si_geo.inp @@ -1,66 +1,67 @@ @SET NREP 1 &FORCE_EVAL &DFT - &QS - METHOD xTB - &xTB - DO_EWALD T - &PARAMETER - DISPERSION_PARAMETER_FILE dftd3.dat - &END PARAMETER - &END XTB - &END QS &POISSON &EWALD - ALPHA 1.0 - EWALD_TYPE SPME - GMAX 25 + ALPHA 1.0 + EWALD_TYPE SPME + GMAX 25 &END EWALD &END POISSON + &QS + METHOD xTB + &XTB + DO_EWALD T + &PARAMETER + DISPERSION_PARAMETER_FILE dftd3.dat + &END PARAMETER + &END XTB + &END QS &SCF - SCF_GUESS MOPAC - MAX_SCF 100 EPS_SCF 1.e-6 + MAX_SCF 100 + SCF_GUESS MOPAC &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.10 - &END + ALPHA 0.10 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &END DFT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 5.431 5.431 5.431 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL &COORD - SCALED - Si 0.000000 0.000000 0.000000 - Si 0.490000 0.500000 0.000000 - Si 0.500000 0.000000 0.500000 - Si 0.000000 0.500000 0.500000 - Si 0.255000 0.250000 0.250000 - Si 0.250000 0.755000 0.750000 - Si 0.750000 0.250000 0.755000 - Si 0.750000 0.750000 0.255000 + SCALED + Si 0.000000 0.000000 0.000000 + Si 0.490000 0.500000 0.000000 + Si 0.500000 0.000000 0.500000 + Si 0.000000 0.500000 0.500000 + Si 0.255000 0.250000 0.250000 + Si 0.250000 0.755000 0.750000 + Si 0.750000 0.250000 0.755000 + Si 0.750000 0.750000 0.255000 &END COORD + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL LOW PROJECT Si RUN_TYPE GEO_OPT - PRINT_LEVEL LOW &END GLOBAL -&MOTION - &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 2 - MAX_DR 0.0001 - RMS_DR 0.00003 - MAX_FORCE 0.00001 - RMS_FORCE 0.000003 - &END GEO_OPT -&END MOTION +&MOTION + &GEO_OPT + MAX_DR 0.0001 + MAX_FORCE 0.00001 + MAX_ITER 2 + OPTIMIZER BFGS + RMS_DR 0.00003 + RMS_FORCE 0.000003 + &END GEO_OPT +&END MOTION diff --git a/tests/xTB/regtest-1/si_kp.inp b/tests/xTB/regtest-1/si_kp.inp index baf3f886e2..ba86aa2480 100644 --- a/tests/xTB/regtest-1/si_kp.inp +++ b/tests/xTB/regtest-1/si_kp.inp @@ -1,92 +1,94 @@ @SET NREP 1 &FORCE_EVAL - &DFT - &QS - METHOD xTB - &xTB - DO_EWALD T - &END XTB - &END QS - &POISSON - &EWALD - EWALD_TYPE SPME - &END EWALD - &END POISSON - &KPOINTS - SCHEME MONKHORST-PACK 2 2 2 - &END KPOINTS - &SCF - EPS_SCF 1.e-6 + STRESS_TENSOR ANALYTICAL + &DFT + &KPOINTS + SCHEME MONKHORST-PACK 2 2 2 + &END KPOINTS + &POISSON + &EWALD + EWALD_TYPE SPME + &END EWALD + &END POISSON + &PRINT + &KS_CSR_WRITE + BINARY .TRUE. + COMMON_ITERATION_LEVELS 1 + THRESHOLD 1.0E-4 + UPPER_TRIANGULAR .TRUE. + &END KS_CSR_WRITE + &S_CSR_WRITE + BINARY .TRUE. + COMMON_ITERATION_LEVELS 1 + THRESHOLD 1.0E-4 + UPPER_TRIANGULAR .TRUE. + &END S_CSR_WRITE + &END PRINT + &QS + METHOD xTB + &XTB + DO_EWALD T + &END XTB + &END QS + &SCF + ADDED_MOS 100 + EPS_SCF 1.e-6 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 100 + MAX_SCF 100 SCF_GUESS MOPAC - &MIXING - #METHOD DIRECT_P_MIXING - METHOD BROYDEN_MIXING - ALPHA 0.20 - BETA 0.50 - &END MIXING - &PRINT - &RESTART off - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &END PRINT - &SMEAR - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 1000 - &END SMEAR - ADDED_MOS 100 - &END SCF - &PRINT - &KS_CSR_WRITE - BINARY .TRUE. - COMMON_ITERATION_LEVELS 1 - THRESHOLD 1.0E-4 - UPPER_TRIANGULAR .TRUE. - &END KS_CSR_WRITE - &S_CSR_WRITE - BINARY .TRUE. - COMMON_ITERATION_LEVELS 1 - THRESHOLD 1.0E-4 - UPPER_TRIANGULAR .TRUE. - &END S_CSR_WRITE - &END PRINT - &END DFT - &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END - &CELL - ABC 5.431 5.431 5.431 - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END CELL - &COORD - SCALED - Si 0.000000 0.000000 0.000000 - Si 0.490000 0.500000 0.000000 - Si 0.500000 0.000000 0.500000 - Si 0.000000 0.500000 0.500000 - Si 0.255000 0.250000 0.250000 - Si 0.250000 0.755000 0.750000 - Si 0.750000 0.250000 0.755000 - Si 0.750000 0.750000 0.255000 - &END COORD - &END SUBSYS - STRESS_TENSOR ANALYTICAL + &MIXING + ALPHA 0.20 + BETA 0.50 + #METHOD DIRECT_P_MIXING + METHOD BROYDEN_MIXING + &END MIXING + &PRINT + &RESTART off + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &END PRINT + &SMEAR + ELECTRONIC_TEMPERATURE 1000 + METHOD FERMI_DIRAC + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 5.431 5.431 5.431 + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END CELL + &COORD + SCALED + Si 0.000000 0.000000 0.000000 + Si 0.490000 0.500000 0.000000 + Si 0.500000 0.000000 0.500000 + Si 0.000000 0.500000 0.500000 + Si 0.255000 0.250000 0.250000 + Si 0.250000 0.755000 0.750000 + Si 0.750000 0.250000 0.755000 + Si 0.750000 0.750000 0.255000 + &END COORD + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL + &GLOBAL - PROJECT Si - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW + PRINT_LEVEL LOW + PROJECT Si + RUN_TYPE GEO_OPT &END GLOBAL + &MOTION - &GEO_OPT - OPTIMIZER LBFGS - MAX_ITER 2 - MAX_DR 0.0001 - RMS_DR 0.00003 - MAX_FORCE 0.00001 - RMS_FORCE 0.000003 - &END GEO_OPT + &GEO_OPT + MAX_DR 0.0001 + MAX_FORCE 0.00001 + MAX_ITER 2 + OPTIMIZER LBFGS + RMS_DR 0.00003 + RMS_FORCE 0.000003 + &END GEO_OPT &END MOTION diff --git a/tests/xTB/regtest-1/si_test.inp b/tests/xTB/regtest-1/si_test.inp index b5c5084ba5..937c0e3fda 100644 --- a/tests/xTB/regtest-1/si_test.inp +++ b/tests/xTB/regtest-1/si_test.inp @@ -1,63 +1,65 @@ @SET NREP 2 &FORCE_EVAL + STRESS_TENSOR ANALYTICAL &DFT - &QS - METHOD xTB - &xTB - DO_EWALD T - &PARAMETER - DISPERSION_PARAMETER_FILE dftd3.dat - &END PARAMETER - &END XTB - &END QS &POISSON &EWALD - ALPHA 1.0 - EWALD_TYPE SPME - GMAX 25 + ALPHA 1.0 + EWALD_TYPE SPME + GMAX 25 &END EWALD &END POISSON + &QS + METHOD xTB + &XTB + DO_EWALD T + &PARAMETER + DISPERSION_PARAMETER_FILE dftd3.dat + &END PARAMETER + &END XTB + &END QS &SCF - SCF_GUESS MOPAC - MAX_SCF 100 EPS_SCF 1.e-5 + MAX_SCF 100 + SCF_GUESS MOPAC &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.40 - &END + ALPHA 0.40 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &END DFT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 5.431 5.431 5.431 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL &COORD - SCALED - Si 0.000000 0.000000 0.000000 - Si 0.490000 0.500000 0.000000 - Si 0.500000 0.000000 0.500000 - Si 0.000000 0.500000 0.500000 - Si 0.255000 0.250000 0.250000 - Si 0.250000 0.755000 0.750000 - Si 0.750000 0.250000 0.755000 - Si 0.750000 0.750000 0.255000 + SCALED + Si 0.000000 0.000000 0.000000 + Si 0.490000 0.500000 0.000000 + Si 0.500000 0.000000 0.500000 + Si 0.000000 0.500000 0.500000 + Si 0.255000 0.250000 0.250000 + Si 0.250000 0.755000 0.750000 + Si 0.750000 0.250000 0.755000 + Si 0.750000 0.750000 0.255000 &END COORD + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL LOW PROJECT Si RUN_TYPE DEBUG - PRINT_LEVEL LOW &END GLOBAL + &DEBUG - DEBUG_FORCES F - DEBUG_STRESS_TENSOR T - DX 0.001 - EPS_NO_ERROR_CHECK 0.000001 - STOP_ON_MISMATCH T + DEBUG_FORCES F + DEBUG_STRESS_TENSOR T + DX 0.001 + EPS_NO_ERROR_CHECK 0.000001 + STOP_ON_MISMATCH T &END DEBUG diff --git a/tests/xTB/regtest-1/tcif.inp b/tests/xTB/regtest-1/tcif.inp index f5533d3011..d6f410e22c 100644 --- a/tests/xTB/regtest-1/tcif.inp +++ b/tests/xTB/regtest-1/tcif.inp @@ -1,8 +1,9 @@ &GLOBAL + PRINT_LEVEL MEDIUM PROJECT TTcif RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &END GLOBAL + &FORCE_EVAL &DFT &QS @@ -10,7 +11,7 @@ &END QS &SCF IGNORE_CONVERGENCE_FAILURE - MAX_SCF 1 + MAX_SCF 1 SCF_GUESS MOPAC &END SCF &END DFT @@ -20,8 +21,8 @@ CELL_FILE_NAME ./3mppa-ase.cif &END CELL &TOPOLOGY - COORD_FILE_FORMAT CIF - COORD_FILE_NAME ./3mppa-ase.cif + COORD_FILE_FORMAT CIF + COORD_FILE_NAME ./3mppa-ase.cif &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/xTB/regtest-1/tmol.inp b/tests/xTB/regtest-1/tmol.inp index 3795d376ce..1c5e12ac8b 100644 --- a/tests/xTB/regtest-1/tmol.inp +++ b/tests/xTB/regtest-1/tmol.inp @@ -1,17 +1,23 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT test + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL &DFT &QS - METHOD xTB EPS_DEFAULT 1.e-20 + METHOD xTB &END QS &SCF - SCF_GUESS MOPAC - MAX_SCF 100 EPS_SCF 1.e-7 + MAX_SCF 100 + SCF_GUESS MOPAC &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.25 - &END + ALPHA 0.25 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &END DFT &SUBSYS @@ -48,8 +54,3 @@ &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT test - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/xTB/regtest-2/H2O-field-gopt-lsd.inp b/tests/xTB/regtest-2/H2O-field-gopt-lsd.inp index a125c93909..7ef3c7b072 100644 --- a/tests/xTB/regtest-2/H2O-field-gopt-lsd.inp +++ b/tests/xTB/regtest-2/H2O-field-gopt-lsd.inp @@ -1,22 +1,41 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-field-gopt-lsd + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 3 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT LSD + &PERIODIC_EFIELD + INTENSITY 0.001 + POLARISATION 1 0 0 + &END PERIODIC_EFIELD + &POISSON + &EWALD + ALPHA 1.0 + EWALD_TYPE SPME + GMAX 75 + &END EWALD + &END POISSON &PRINT &MOMENTS - PERIODIC T - &END - &END - &PERIODIC_EFIELD - POLARISATION 1 0 0 - INTENSITY 0.001 - &END + PERIODIC T + &END MOMENTS + &END PRINT &QS + EPS_DEFAULT 1.0E-12 METHOD xTB &XTB - DO_EWALD T - &END - EPS_DEFAULT 1.0E-12 + DO_EWALD T + &END XTB &END QS &SCF EPS_SCF 1.0E-6 @@ -24,37 +43,19 @@ MAX_SCF 5 SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &END SCF - &POISSON - &EWALD - ALPHA 1.0 - EWALD_TYPE SPME - GMAX 75 - &END EWALD - &END POISSON &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-field-gopt-lsd - PRINT_LEVEL MEDIUM - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 3 - &END -&END - diff --git a/tests/xTB/regtest-2/H2O-field-gopt.inp b/tests/xTB/regtest-2/H2O-field-gopt.inp index dc710283cd..1c179843bd 100644 --- a/tests/xTB/regtest-2/H2O-field-gopt.inp +++ b/tests/xTB/regtest-2/H2O-field-gopt.inp @@ -1,57 +1,58 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-field-gopt + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 3 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT + &KPOINTS + SCHEME GAMMA + &END KPOINTS + &PERIODIC_EFIELD + INTENSITY 0.001 + POLARISATION 1 0 0 + &END PERIODIC_EFIELD + &POISSON + &EWALD + ALPHA 1.0 + EWALD_TYPE SPME + GMAX 75 + &END EWALD + &END POISSON &PRINT &MOMENTS PERIODIC T - &END - &END - &PERIODIC_EFIELD - POLARISATION 1 0 0 - INTENSITY 0.001 - &END + &END MOMENTS + &END PRINT &QS - METHOD xTB EPS_DEFAULT 1.0E-12 - &xTB + METHOD xTB + &XTB DO_EWALD T - &END xTB + &END XTB &END QS - &KPOINTS - SCHEME GAMMA - &END &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC MAX_SCF 60 + SCF_GUESS ATOMIC &END SCF - &POISSON - &EWALD - ALPHA 1.0 - EWALD_TYPE SPME - GMAX 75 - &END EWALD - &END POISSON &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-field-gopt - PRINT_LEVEL MEDIUM - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 3 - &END -&END - diff --git a/tests/xTB/regtest-2/H2O-field-lsd.inp b/tests/xTB/regtest-2/H2O-field-lsd.inp index 665737b4dc..67e3db0c81 100644 --- a/tests/xTB/regtest-2/H2O-field-lsd.inp +++ b/tests/xTB/regtest-2/H2O-field-lsd.inp @@ -1,34 +1,40 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-field-lsd + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT LSD + &PERIODIC_EFIELD + INTENSITY 0.001 + POLARISATION 1 0 0 + &END PERIODIC_EFIELD + &POISSON + &EWALD + ALPHA 1.0 + EWALD_TYPE SPME + GMAX 75 + &END EWALD + &END POISSON &PRINT &MOMENTS PERIODIC T - &END - &END - &PERIODIC_EFIELD - POLARISATION 1 0 0 - INTENSITY 0.001 - &END + &END MOMENTS + &END PRINT &QS + EPS_DEFAULT 1.0E-12 METHOD xTB &XTB - DO_EWALD T - &END - EPS_DEFAULT 1.0E-12 + DO_EWALD T + &END XTB &END QS - &POISSON - &EWALD - ALPHA 1.0 - EWALD_TYPE SPME - GMAX 75 - &END EWALD - &END POISSON &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC MAX_SCF 60 + SCF_GUESS ATOMIC &END SCF &END DFT &SUBSYS @@ -36,14 +42,9 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-field-lsd - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/xTB/regtest-2/H2O-field.inp b/tests/xTB/regtest-2/H2O-field.inp index 9429285026..383f0eaea0 100644 --- a/tests/xTB/regtest-2/H2O-field.inp +++ b/tests/xTB/regtest-2/H2O-field.inp @@ -1,56 +1,57 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-field + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + DX 0.002 + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL METHOD Quickstep &DFT + &KPOINTS + SCHEME GAMMA + &END KPOINTS + &PERIODIC_EFIELD + INTENSITY 0.005 + POLARISATION 0 0 1 + &END PERIODIC_EFIELD &PRINT - &MOMENTS - PERIODIC T - &END &DERIVATIVES - &END - &END + &END DERIVATIVES + &MOMENTS + PERIODIC T + &END MOMENTS + &END PRINT &QS - METHOD xTB EPS_DEFAULT 1.E-14 - &xTB - DO_EWALD T + METHOD xTB + &XTB + DO_EWALD T &END XTB &END QS - &KPOINTS - SCHEME GAMMA - &END &SCF EPS_SCF 1.e-7 MAX_SCF 30 &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.40 - &END + ALPHA 0.40 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF - &PERIODIC_EFIELD - POLARISATION 0 0 1 - INTENSITY 0.005 - &END &END DFT &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT H2O-field - PRINT_LEVEL LOW - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG - DEBUG_FORCES T - DEBUG_STRESS_TENSOR F - STOP_ON_MISMATCH T - DX 0.002 -&END DEBUG - diff --git a/tests/xTB/regtest-2/HF-dfield-debug.inp b/tests/xTB/regtest-2/HF-dfield-debug.inp index 1d3e1d2e32..bed9961453 100644 --- a/tests/xTB/regtest-2/HF-dfield-debug.inp +++ b/tests/xTB/regtest-2/HF-dfield-debug.inp @@ -1,55 +1,57 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT HF + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + DX 0.001 + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL METHOD Quickstep &DFT + &PERIODIC_EFIELD + DISPLACEMENT_FIELD T + INTENSITY 0.01 + POLARISATION 1 2 5 + &END PERIODIC_EFIELD + &POISSON + &EWALD + ALPHA 1.0 + EWALD_TYPE SPME + GMAX 75 + &END EWALD + &END POISSON &PRINT &MOMENTS PERIODIC T - &END - &END - &PERIODIC_EFIELD - POLARISATION 1 2 5 - INTENSITY 0.01 - DISPLACEMENT_FIELD T - &END + &END MOMENTS + &END PRINT &QS METHOD xTB &XTB DO_EWALD T - &END + &END XTB &END QS - &POISSON - &EWALD - ALPHA 1.0 - EWALD_TYPE SPME - GMAX 75 - &END EWALD - &END POISSON &SCF EPS_SCF 1.0E-7 - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &END DFT &SUBSYS &CELL - A 4.0 0.0 0.0 - B 0.0 4.0 0.0 - C 0.0 0.0 4.0 + A 4.0 0.0 0.0 + B 0.0 4.0 0.0 + C 0.0 0.0 4.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 - F 0.940000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 + F 0.940000 0.000000 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT HF - PRINT_LEVEL LOW - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG - DEBUG_FORCES T - DEBUG_STRESS_TENSOR F - STOP_ON_MISMATCH T - DX 0.001 -&END DEBUG diff --git a/tests/xTB/regtest-2/HF-dfield-gopt.inp b/tests/xTB/regtest-2/HF-dfield-gopt.inp index 98bdc1c7dd..ac48a31c51 100644 --- a/tests/xTB/regtest-2/HF-dfield-gopt.inp +++ b/tests/xTB/regtest-2/HF-dfield-gopt.inp @@ -1,54 +1,56 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT HF + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 2 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT + &PERIODIC_EFIELD + DISPLACEMENT_FIELD + INTENSITY 0.005 + POLARISATION 1 2 5 + &END PERIODIC_EFIELD + &POISSON + &EWALD + ALPHA 1.0 + EWALD_TYPE SPME + GMAX 75 + &END EWALD + &END POISSON &PRINT &MOMENTS PERIODIC T - &END - &END - &PERIODIC_EFIELD - POLARISATION 1 2 5 - INTENSITY 0.005 - DISPLACEMENT_FIELD - &END + &END MOMENTS + &END PRINT &QS METHOD xTB &XTB DO_EWALD T - &END + &END XTB &END QS - &POISSON - &EWALD - ALPHA 1.0 - EWALD_TYPE SPME - GMAX 75 - &END EWALD - &END POISSON &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &END DFT &SUBSYS &CELL - A 6.0 0.0 0.0 - B 0.0 6.0 0.0 - C 0.0 0.0 6.0 + A 6.0 0.0 0.0 + B 0.0 6.0 0.0 + C 0.0 0.0 6.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 - F 0.940000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 + F 0.940000 0.000000 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT HF - PRINT_LEVEL LOW - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 2 - &END -&END diff --git a/tests/xTB/regtest-2/HF-dfield.inp b/tests/xTB/regtest-2/HF-dfield.inp index 8043f8ff9a..699af94b17 100644 --- a/tests/xTB/regtest-2/HF-dfield.inp +++ b/tests/xTB/regtest-2/HF-dfield.inp @@ -1,49 +1,50 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT HF + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT + &PERIODIC_EFIELD + DISPLACEMENT_FIELD + INTENSITY 0.005 + POLARISATION 1 2 5 + &END PERIODIC_EFIELD + &POISSON + &EWALD + ALPHA 1.0 + EWALD_TYPE SPME + GMAX 75 + &END EWALD + &END POISSON &PRINT &MOMENTS PERIODIC T - &END - &END - &PERIODIC_EFIELD - POLARISATION 1 2 5 - INTENSITY 0.005 - DISPLACEMENT_FIELD - &END + &END MOMENTS + &END PRINT &QS METHOD xTB &XTB - DO_EWALD T - &END + DO_EWALD T + &END XTB &END QS - &POISSON - &EWALD - ALPHA 1.0 - EWALD_TYPE SPME - GMAX 75 - &END EWALD - &END POISSON &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC &END SCF &END DFT &SUBSYS &CELL - A 6.0 0.0 0.0 - B 0.0 6.0 0.0 - C 0.0 0.0 6.0 + A 6.0 0.0 0.0 + B 0.0 6.0 0.0 + C 0.0 0.0 6.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 - F 0.940000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 + F 0.940000 0.000000 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT HF - PRINT_LEVEL LOW - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/xTB/regtest-2/HF-dfilter-debug.inp b/tests/xTB/regtest-2/HF-dfilter-debug.inp index 44cf54284b..ca241d1c43 100644 --- a/tests/xTB/regtest-2/HF-dfilter-debug.inp +++ b/tests/xTB/regtest-2/HF-dfilter-debug.inp @@ -1,63 +1,65 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT HF + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + DX 0.0001 + STOP_ON_MISMATCH F +&END DEBUG + &FORCE_EVAL METHOD Quickstep &DFT + &PERIODIC_EFIELD + DISPLACEMENT_FIELD + D_FILTER 1.0 0.0 0.0 + INTENSITY 0.005 + POLARISATION 1 2 5 + &END PERIODIC_EFIELD + &POISSON + &EWALD + ALPHA 1.0 + EWALD_TYPE SPME + GMAX 75 + &END EWALD + &END POISSON &PRINT &MOMENTS PERIODIC T - &END - &END - &PERIODIC_EFIELD - POLARISATION 1 2 5 - INTENSITY 0.005 - DISPLACEMENT_FIELD - D_FILTER 1.0 0.0 0.0 - &END + &END MOMENTS + &END PRINT &QS METHOD xTB &XTB DO_EWALD T - &END + &END XTB &END QS &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC &OT - MINIMIZER DIIS - PRECONDITIONER FULL_ALL - &END + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF MAX_SCF 50 - &END + &END OUTER_SCF &END SCF - &POISSON - &EWALD - ALPHA 1.0 - EWALD_TYPE SPME - GMAX 75 - &END EWALD - &END POISSON &END DFT &SUBSYS &CELL - A 6.0 0.0 0.0 - B 0.0 6.0 0.0 - C 0.0 0.0 6.0 + A 6.0 0.0 0.0 + B 0.0 6.0 0.0 + C 0.0 0.0 6.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 - F 0.940000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 + F 0.940000 0.000000 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT HF - PRINT_LEVEL LOW - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG - DEBUG_FORCES T - DEBUG_STRESS_TENSOR F - STOP_ON_MISMATCH F - DX 0.0001 -&END DEBUG diff --git a/tests/xTB/regtest-2/HF-field-debug.inp b/tests/xTB/regtest-2/HF-field-debug.inp index d205a28454..46964901bc 100644 --- a/tests/xTB/regtest-2/HF-field-debug.inp +++ b/tests/xTB/regtest-2/HF-field-debug.inp @@ -1,61 +1,63 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT HF + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + DX 0.0001 + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL METHOD Quickstep &DFT + &PERIODIC_EFIELD + INTENSITY 0.01 + POLARISATION 1 2 5 + &END PERIODIC_EFIELD + &POISSON + &EWALD + ALPHA 1.0 + EWALD_TYPE SPME + GMAX 75 + &END EWALD + &END POISSON &PRINT &MOMENTS PERIODIC T - &END - &END - &PERIODIC_EFIELD - POLARISATION 1 2 5 - INTENSITY 0.01 - &END + &END MOMENTS + &END PRINT &QS METHOD xTB &XTB - DO_EWALD T - &END + DO_EWALD T + &END XTB &END QS &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC &OT - MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE_INVERSE - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF MAX_SCF 50 - &END + &END OUTER_SCF &END SCF - &POISSON - &EWALD - ALPHA 1.0 - EWALD_TYPE SPME - GMAX 75 - &END EWALD - &END POISSON &END DFT &SUBSYS &CELL - A 6.0 0.0 0.0 - B 0.0 6.0 0.0 - C 0.0 0.0 6.0 + A 6.0 0.0 0.0 + B 0.0 6.0 0.0 + C 0.0 0.0 6.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 - F 0.940000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 + F 0.940000 0.000000 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT HF - PRINT_LEVEL LOW - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG - DEBUG_FORCES T - DEBUG_STRESS_TENSOR F - STOP_ON_MISMATCH T - DX 0.0001 -&END DEBUG diff --git a/tests/xTB/regtest-2/HF-field-gopt.inp b/tests/xTB/regtest-2/HF-field-gopt.inp index c82f8c773b..cc441d2772 100644 --- a/tests/xTB/regtest-2/HF-field-gopt.inp +++ b/tests/xTB/regtest-2/HF-field-gopt.inp @@ -1,61 +1,62 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT HF + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 3 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT + &PERIODIC_EFIELD + INTENSITY 0.01 + POLARISATION 1 2 5 + &END PERIODIC_EFIELD + &POISSON + &EWALD + ALPHA 1.0 + EWALD_TYPE SPME + GMAX 75 + &END EWALD + &END POISSON &PRINT &MOMENTS PERIODIC T - &END - &END - &PERIODIC_EFIELD - POLARISATION 1 2 5 - INTENSITY 0.01 - &END + &END MOMENTS + &END PRINT &QS METHOD xTB - &xTB + &XTB DO_EWALD T - &END xTB + &END XTB &END QS &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC &OT - MINIMIZER DIIS - PRECONDITIONER FULL_ALL - &END + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT &OUTER_SCF MAX_SCF 50 - &END + &END OUTER_SCF &END SCF - &POISSON - &EWALD - ALPHA 1.0 - EWALD_TYPE SPME - GMAX 75 - &END EWALD - &END POISSON &END DFT &SUBSYS &CELL - A 6.0 0.0 0.0 - B 0.0 6.0 0.0 - C 0.0 0.0 6.0 + A 6.0 0.0 0.0 + B 0.0 6.0 0.0 + C 0.0 0.0 6.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 - F 0.940000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 + F 0.940000 0.000000 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT HF - PRINT_LEVEL LOW - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 3 - &END -&END - diff --git a/tests/xTB/regtest-2/HF-field.inp b/tests/xTB/regtest-2/HF-field.inp index d3a9d9fe8c..8ff3bb9e0c 100644 --- a/tests/xTB/regtest-2/HF-field.inp +++ b/tests/xTB/regtest-2/HF-field.inp @@ -1,53 +1,54 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT HF-field + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT + &PERIODIC_EFIELD + INTENSITY 0.05 + POLARISATION 0 0 1 + &END PERIODIC_EFIELD + &POISSON + &EWALD + ALPHA 1.0 + EWALD_TYPE SPME + GMAX 75 + &END EWALD + &END POISSON &PRINT + &DERIVATIVES + &END DERIVATIVES &MOMENTS PERIODIC T - &END - &DERIVATIVES - &END - &END + &END MOMENTS + &END PRINT &QS METHOD xTB - &xTB - DO_EWALD T + &XTB + DO_EWALD T &END XTB &END QS &SCF EPS_SCF 1.e-8 MAX_SCF 90 &OT ON - MINIMIZER DIIS - LINESEARCH 3PNT - PRECONDITIONER FULL_S_INVERSE - STEPSIZE 0.1 + LINESEARCH 3PNT + MINIMIZER DIIS + PRECONDITIONER FULL_S_INVERSE + STEPSIZE 0.1 &END OT &END SCF - &POISSON - &EWALD - ALPHA 1.0 - EWALD_TYPE SPME - GMAX 75 - &END EWALD - &END POISSON - &PERIODIC_EFIELD - POLARISATION 0 0 1 - INTENSITY 0.05 - &END &END DFT &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - F 0.000000 0.000000 0.000000 - H 0.000000 0.000000 0.970000 + F 0.000000 0.000000 0.000000 + H 0.000000 0.000000 0.970000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT HF-field - PRINT_LEVEL LOW - RUN_TYPE ENERGY_FORCE -&END GLOBAL diff --git a/tests/xTB/regtest-2/HF-loc-field-debug.inp b/tests/xTB/regtest-2/HF-loc-field-debug.inp index 4b1f758b89..7e74f1171f 100644 --- a/tests/xTB/regtest-2/HF-loc-field-debug.inp +++ b/tests/xTB/regtest-2/HF-loc-field-debug.inp @@ -1,39 +1,52 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT HF + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES T + DEBUG_STRESS_TENSOR F + DX 0.0001 + STOP_ON_MISMATCH F +&END DEBUG + &FORCE_EVAL METHOD Quickstep &DFT + &EFIELD + INTENSITY 0.01 + POLARISATION 1 2 5 + &END EFIELD &PRINT &MOMENTS PERIODIC F - &END - &END - &EFIELD - POLARISATION 1 2 5 - INTENSITY 0.01 - &END + &END MOMENTS + &END PRINT &QS METHOD xTB - &xTB + &XTB DO_EWALD F - &END xTB + &END XTB &END QS &SCF EPS_SCF 1.0E-7 - SCF_GUESS ATOMIC MAX_SCF 15 + SCF_GUESS ATOMIC &OT MINIMIZER DIIS PRECONDITIONER FULL_ALL - &END + &END OT &OUTER_SCF MAX_SCF 50 - &END + &END OUTER_SCF &END SCF &END DFT &SUBSYS &CELL - A 6.0 0.0 0.0 - B 0.0 6.0 0.0 - C 0.0 0.0 6.0 + A 6.0 0.0 0.0 + B 0.0 6.0 0.0 + C 0.0 0.0 6.0 &END CELL &COORD H 0.000000 0.000000 0.000000 @@ -41,16 +54,3 @@ &END COORD &END SUBSYS &END FORCE_EVAL - -&GLOBAL - PROJECT HF - PRINT_LEVEL LOW - RUN_TYPE DEBUG -&END GLOBAL - -&DEBUG - DEBUG_FORCES T - DEBUG_STRESS_TENSOR F - STOP_ON_MISMATCH F - DX 0.0001 -&END DEBUG diff --git a/tests/xTB/regtest-2/HF-loc-field-gopt.inp b/tests/xTB/regtest-2/HF-loc-field-gopt.inp index f69477c3d2..142f831fef 100644 --- a/tests/xTB/regtest-2/HF-loc-field-gopt.inp +++ b/tests/xTB/regtest-2/HF-loc-field-gopt.inp @@ -1,51 +1,52 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT HF + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 3 + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT + &EFIELD + INTENSITY 0.01 + POLARISATION 1 2 5 + &END EFIELD &PRINT &MOMENTS PERIODIC F - &END - &END - &EFIELD - POLARISATION 1 2 5 - INTENSITY 0.01 - &END + &END MOMENTS + &END PRINT &QS METHOD xTB &END QS &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC &OT - MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE_INVERSE - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF MAX_SCF 50 - &END + &END OUTER_SCF &END SCF &END DFT &SUBSYS &CELL - A 6.0 0.0 0.0 - B 0.0 6.0 0.0 - C 0.0 0.0 6.0 + A 6.0 0.0 0.0 + B 0.0 6.0 0.0 + C 0.0 0.0 6.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 - F 0.940000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 + F 0.940000 0.000000 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT HF - PRINT_LEVEL LOW - RUN_TYPE GEO_OPT -&END GLOBAL -&MOTION - &GEO_OPT - MAX_ITER 3 - &END -&END - diff --git a/tests/xTB/regtest-2/HF-loc-field.inp b/tests/xTB/regtest-2/HF-loc-field.inp index 528aa96b7d..6467f19d53 100644 --- a/tests/xTB/regtest-2/HF-loc-field.inp +++ b/tests/xTB/regtest-2/HF-loc-field.inp @@ -1,34 +1,35 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT HF + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT + &EFIELD + INTENSITY 0.01 + POLARISATION 1 2 5 + &END EFIELD &PRINT &MOMENTS PERIODIC F - &END - &END - &EFIELD - POLARISATION 1 2 5 - INTENSITY 0.01 - &END + &END MOMENTS + &END PRINT &QS METHOD xTB &END QS &END DFT &SUBSYS &CELL - A 6.0 0.0 0.0 - B 0.0 6.0 0.0 - C 0.0 0.0 6.0 + A 6.0 0.0 0.0 + B 0.0 6.0 0.0 + C 0.0 0.0 6.0 PERIODIC NONE &END CELL &COORD - H 0.000000 0.000000 0.000000 - F 0.940000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 + F 0.940000 0.000000 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT HF - PRINT_LEVEL LOW - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/xTB/regtest-3/H2O-geo-pdos.inp b/tests/xTB/regtest-3/H2O-geo-pdos.inp index 7873177090..eed762d44a 100644 --- a/tests/xTB/regtest-3/H2O-geo-pdos.inp +++ b/tests/xTB/regtest-3/H2O-geo-pdos.inp @@ -1,22 +1,35 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT H2O-geo-pdos + RUN_TYPE GEO_OPT +&END GLOBAL + +&MOTION + &GEO_OPT + MAX_ITER 4 + OPTIMIZER BFGS + &END GEO_OPT +&END MOTION + &FORCE_EVAL METHOD Quickstep &DFT &PRINT &PDOS - &EACH - GEO_OPT 2 - &END - &END - &END + &EACH + GEO_OPT 2 + &END EACH + &END PDOS + &END PRINT &QS METHOD xTB &END QS &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC MAX_SCF 100 + SCF_GUESS ATOMIC &OT OFF - &END + &END OT &END SCF &END DFT &SUBSYS @@ -25,23 +38,12 @@ PERIODIC NONE &END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END COORD &TOPOLOGY CONNECTIVITY GENERATE &END TOPOLOGY &END SUBSYS &END FORCE_EVAL -&MOTION - &GEO_OPT - OPTIMIZER BFGS - MAX_ITER 4 - &END -&END -&GLOBAL - PROJECT H2O-geo-pdos - PRINT_LEVEL MEDIUM - RUN_TYPE GEO_OPT -&END GLOBAL diff --git a/tests/xTB/regtest-3/NdF3.inp b/tests/xTB/regtest-3/NdF3.inp index 511ef5bda4..63ed5c8961 100644 --- a/tests/xTB/regtest-3/NdF3.inp +++ b/tests/xTB/regtest-3/NdF3.inp @@ -1,16 +1,22 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT NdF3 + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL &DFT &QS METHOD xTB &END QS &SCF - SCF_GUESS MOPAC - MAX_SCF 100 EPS_SCF 1.e-8 + MAX_SCF 100 + SCF_GUESS MOPAC &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.2 - &END + ALPHA 0.2 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &END DFT &SUBSYS @@ -19,15 +25,10 @@ PERIODIC NONE &END CELL &COORD - Nd 0.1750022025 -0.0000000000 -0.0000000000 - F 2.0341944718 0.0000000000 -0.0000000000 - F -0.7545983371 1.6101062386 0.0000000000 - F -0.7545983371 -1.6101062386 0.0000000000 + Nd 0.1750022025 -0.0000000000 -0.0000000000 + F 2.0341944718 0.0000000000 -0.0000000000 + F -0.7545983371 1.6101062386 0.0000000000 + F -0.7545983371 -1.6101062386 0.0000000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT NdF3 - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/xTB/regtest-3/ch2o.inp b/tests/xTB/regtest-3/ch2o.inp index 8ec270d7cd..7805d15555 100644 --- a/tests/xTB/regtest-3/ch2o.inp +++ b/tests/xTB/regtest-3/ch2o.inp @@ -1,13 +1,11 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH2O + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL &DFT - &QS - METHOD xTB - &END QS - &SCF - SCF_GUESS MOPAC - MAX_SCF 100 - EPS_SCF 1.e-8 - &END SCF &PRINT &MO CARTESIAN T @@ -16,6 +14,14 @@ OCCUPATION_NUMBERS T &END MO &END PRINT + &QS + METHOD xTB + &END QS + &SCF + EPS_SCF 1.e-8 + MAX_SCF 100 + SCF_GUESS MOPAC + &END SCF &END DFT &SUBSYS &CELL @@ -23,15 +29,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH2O - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/xTB/regtest-3/ch2o_cube.inp b/tests/xTB/regtest-3/ch2o_cube.inp index 794e89621b..bfc18bad92 100644 --- a/tests/xTB/regtest-3/ch2o_cube.inp +++ b/tests/xTB/regtest-3/ch2o_cube.inp @@ -1,24 +1,30 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH2O + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL &DFT LSD + &MGRID + CUTOFF 100 + &END MGRID + &PRINT + &ELF_CUBE + &END ELF_CUBE + &E_DENSITY_CUBE + &END E_DENSITY_CUBE + &TOT_DENSITY_CUBE + &END TOT_DENSITY_CUBE + &END PRINT &QS METHOD xTB &END QS - &MGRID - CUTOFF 100 - &END MGRID &SCF - MAX_SCF 100 EPS_SCF 1.e-8 + MAX_SCF 100 &END SCF - &PRINT - &E_DENSITY_CUBE - &END - &TOT_DENSITY_CUBE - &END - &ELF_CUBE - &END - &END PRINT &END DFT &SUBSYS &CELL @@ -26,15 +32,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH2O - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/xTB/regtest-3/ch2o_dens.inp b/tests/xTB/regtest-3/ch2o_dens.inp index c1e9a05a23..018fd88f8b 100644 --- a/tests/xTB/regtest-3/ch2o_dens.inp +++ b/tests/xTB/regtest-3/ch2o_dens.inp @@ -1,26 +1,32 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH2O + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL &DFT + &MGRID + CUTOFF 200 + &END MGRID + &PRINT + &EFIELD_CUBE + &END EFIELD_CUBE + &MO_MOLDEN + &END MO_MOLDEN + &TOT_DENSITY_CUBE + &END TOT_DENSITY_CUBE + &V_HARTREE_CUBE + &END V_HARTREE_CUBE + &END PRINT &QS METHOD xTB &END QS - &MGRID - CUTOFF 200 - &END &SCF - SCF_GUESS MOPAC - MAX_SCF 100 EPS_SCF 1.e-8 + MAX_SCF 100 + SCF_GUESS MOPAC &END SCF - &PRINT - &V_HARTREE_CUBE - &END - &TOT_DENSITY_CUBE - &END - &EFIELD_CUBE - &END - &MO_MOLDEN - &END - &END PRINT &END DFT &SUBSYS &CELL @@ -28,15 +34,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH2O - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/xTB/regtest-3/ch2o_loc.inp b/tests/xTB/regtest-3/ch2o_loc.inp index 3ae8ecf898..5e36d9ea6f 100644 --- a/tests/xTB/regtest-3/ch2o_loc.inp +++ b/tests/xTB/regtest-3/ch2o_loc.inp @@ -1,39 +1,45 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH2O + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL &DFT + &LOCALIZE + &PRINT + &MOLECULAR_DIPOLES + &END MOLECULAR_DIPOLES + &MOLECULAR_STATES + &END MOLECULAR_STATES + &TOTAL_DIPOLE + &END TOTAL_DIPOLE + &WANNIER_CENTERS + IONS+CENTERS T + &END WANNIER_CENTERS + &WANNIER_CUBES + &END WANNIER_CUBES + &WANNIER_SPREADS + &END WANNIER_SPREADS + &WANNIER_STATES + &END WANNIER_STATES + &END PRINT + &END LOCALIZE + &MGRID + CUTOFF 100 + &END MGRID &QS METHOD xTB &END QS - &MGRID - CUTOFF 100 - &END MGRID &SCF - SCF_GUESS MOPAC - MAX_SCF 100 EPS_SCF 1.e-7 + MAX_SCF 100 + SCF_GUESS MOPAC &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS + MINIMIZER DIIS + PRECONDITIONER FULL_ALL &END OT &END SCF - &LOCALIZE - &PRINT - &TOTAL_DIPOLE - &END - &MOLECULAR_DIPOLES - &END - &MOLECULAR_STATES - &END - &WANNIER_CENTERS - IONS+CENTERS T - &END - &WANNIER_SPREADS - &END - &WANNIER_CUBES - &END - &WANNIER_STATES - &END - &END - &END &END DFT &SUBSYS &CELL @@ -41,18 +47,13 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 M1 - C 1.278612 0.000000 0.000000 M1 - H 1.870460 0.939607 0.000000 M1 - H 1.870460 -0.939607 0.000000 M1 - O 0.000000 0.000000 2.000000 M2 - H 0.600000 0.900000 2.000000 M2 - H 0.600000 -0.900000 2.000000 M2 + O 0.051368 0.000000 0.000000 M1 + C 1.278612 0.000000 0.000000 M1 + H 1.870460 0.939607 0.000000 M1 + H 1.870460 -0.939607 0.000000 M1 + O 0.000000 0.000000 2.000000 M2 + H 0.600000 0.900000 2.000000 M2 + H 0.600000 -0.900000 2.000000 M2 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH2O - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/xTB/regtest-3/ch2o_mos.inp b/tests/xTB/regtest-3/ch2o_mos.inp index 45faab0e52..d874c4d890 100644 --- a/tests/xTB/regtest-3/ch2o_mos.inp +++ b/tests/xTB/regtest-3/ch2o_mos.inp @@ -1,23 +1,29 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH2O + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL &DFT LSD + &MGRID + CUTOFF 100 + &END MGRID + &PRINT + &MO_CUBES + HOMO_LIST 1..6 + NLUMO 2 + &END MO_CUBES + &END PRINT &QS METHOD xTB &END QS - &MGRID - CUTOFF 100 - &END MGRID &SCF - MAX_SCF 100 + ADDED_MOS 10 10 EPS_SCF 1.e-8 - ADDED_MOS 10 10 + MAX_SCF 100 &END SCF - &PRINT - &MO_CUBES - HOMO_LIST 1..6 - NLUMO 2 - &END - &END &END DFT &SUBSYS &CELL @@ -25,15 +31,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH2O - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/xTB/regtest-3/ch2o_print.inp b/tests/xTB/regtest-3/ch2o_print.inp index 5c7c12d4bc..717d2e2542 100644 --- a/tests/xTB/regtest-3/ch2o_print.inp +++ b/tests/xTB/regtest-3/ch2o_print.inp @@ -1,47 +1,53 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH2O + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL &DFT - &QS - METHOD xTB - &END QS - &SCF - SCF_GUESS MOPAC - MAX_SCF 100 - EPS_SCF 1.e-8 - &END SCF &PRINT - &MOMENTS - MAGNETIC T - MAX_MOMENT 3 - PERIODIC F - REFERENCE COM - &END MOMENTS - &MULLIKEN - &END MULLIKEN - &LOWDIN - &END LOWDIN - &MO - &EACH - QS_SCF 0 - &END + &ENERGY_WINDOWS + N_WINDOWS 10 + PRINT_CUBES + RANGE 0.4 + RESTRICT_RANGE + &END ENERGY_WINDOWS + &LOWDIN + &END LOWDIN + &MO CARTESIAN T EIGENVALUES T EIGENVECTORS T OCCUPATION_NUMBERS T - &END MO - &OVERLAP_CONDITION + &EACH + QS_SCF 0 + &END EACH + &END MO + &MOMENTS + MAGNETIC T + MAX_MOMENT 3 + PERIODIC F + REFERENCE COM + &END MOMENTS + &MO_MOLDEN + &END MO_MOLDEN + &MULLIKEN + &END MULLIKEN + &OVERLAP_CONDITION 1-NORM T ARNOLDI T - DIAGONALIZATION T - &END OVERLAP_CONDITION - &ENERGY_WINDOWS - RESTRICT_RANGE - RANGE 0.4 - N_WINDOWS 10 - PRINT_CUBES - &END - &MO_MOLDEN - &END + DIAGONALIZATION T + &END OVERLAP_CONDITION &END PRINT + &QS + METHOD xTB + &END QS + &SCF + EPS_SCF 1.e-8 + MAX_SCF 100 + SCF_GUESS MOPAC + &END SCF &END DFT &SUBSYS &CELL @@ -49,15 +55,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH2O - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/xTB/regtest-3/graphite-stm.inp b/tests/xTB/regtest-3/graphite-stm.inp index bb0b6dd3d1..bddc076bb2 100644 --- a/tests/xTB/regtest-3/graphite-stm.inp +++ b/tests/xTB/regtest-3/graphite-stm.inp @@ -1,56 +1,57 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT graphite-stm + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT - &QS - METHOD xTB - &xTB - DO_EWALD T - &END - EPS_DEFAULT 1.e-8 - &END QS &MGRID - CUTOFF 100 - NGRIDS 4 - &END - &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.E-6 - MAX_SCF 30 - &OT - MINIMIZER DIIS - PRECONDITIONER FULL_ALL - ENERGY_GAP 0.01 - &END - &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 30 - &END - &END SCF + CUTOFF 100 + NGRIDS 4 + &END MGRID &PRINT &STM - NLUMO 32 - BIAS -6 -1 1 6 - TH_TORB S - TH_TORB PZ - &END - &END + BIAS -6 -1 1 6 + NLUMO 32 + TH_TORB S + TH_TORB PZ + &END STM + &END PRINT + &QS + EPS_DEFAULT 1.e-8 + METHOD xTB + &XTB + DO_EWALD T + &END XTB + &END QS + &SCF + EPS_SCF 1.E-6 + MAX_SCF 30 + SCF_GUESS ATOMIC + &OT + ENERGY_GAP 0.01 + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 30 + &END OUTER_SCF + &END SCF &END DFT &SUBSYS &CELL - A 1.22800000 -2.12695839 0.00000000 - B 1.22800000 2.12695839 0.00000000 - C 0.00000000 0.00000000 6.69600000 + A 1.22800000 -2.12695839 0.00000000 + B 1.22800000 2.12695839 0.00000000 + C 0.00000000 0.00000000 6.69600000 &END CELL &COORD -C 0.00000000 0.00000000 1.67400000 -C 0.00000000 0.00000000 5.02200000 -C 1.22800000 0.70898613 1.67400000 -C 1.22800000 -0.70898613 5.02200000 + C 0.00000000 0.00000000 1.67400000 + C 0.00000000 0.00000000 5.02200000 + C 1.22800000 0.70898613 1.67400000 + C 1.22800000 -0.70898613 5.02200000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT graphite-stm - RUN_TYPE ENERGY - PRINT_LEVEL LOW -&END GLOBAL diff --git a/tests/xTB/regtest-3/h2o-md.inp b/tests/xTB/regtest-3/h2o-md.inp index fc3ac1edb1..9c66af6fd0 100644 --- a/tests/xTB/regtest-3/h2o-md.inp +++ b/tests/xTB/regtest-3/h2o-md.inp @@ -1,147 +1,149 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 5 + TEMPERATURE 330.0 + TIMESTEP 0.48 + &END MD +&END MOTION + &FORCE_EVAL &DFT &QS METHOD xTB - &xTB - DO_EWALD T + &XTB + DO_EWALD T &PARAMETER - DISPERSION_PARAMETER_FILE dftd3.dat + DISPERSION_PARAMETER_FILE dftd3.dat &END PARAMETER - &END + &END XTB &END QS &SCF + MAX_SCF 10 SCF_GUESS MOPAC &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - MAX_SCF 10 - &END - MAX_SCF 10 + MAX_SCF 10 + &END OUTER_SCF &END SCF -# &POISSON -# &EWALD -# EWALD_TYPE SPME -# GMAX 45 -# O_SPLINE 8 -# &END EWALD -# &END POISSON + # &POISSON + # &EWALD + # EWALD_TYPE SPME + # GMAX 45 + # O_SPLINE 8 + # &END EWALD + # &END POISSON &END DFT &SUBSYS &CELL ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 5 - TIMESTEP 0.48 - TEMPERATURE 330.0 - &END MD -&END MOTION diff --git a/tests/xTB/regtest-3/h2o_emd.inp b/tests/xTB/regtest-3/h2o_emd.inp index 92c1f7ec50..d86b8fbc01 100644 --- a/tests/xTB/regtest-3/h2o_emd.inp +++ b/tests/xTB/regtest-3/h2o_emd.inp @@ -1,56 +1,57 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT h2o_emd + RUN_TYPE EHRENFEST_DYN +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TEMPERATURE 330.0 + TIMESTEP [au_t] 0.5 + &END MD +&END MOTION + &FORCE_EVAL &DFT + &PRINT + &MOMENTS + &END MOMENTS + &MULLIKEN + &END MULLIKEN + &END PRINT &QS METHOD xTB - &xTB - DO_EWALD T - &END xTB + &XTB + DO_EWALD T + &END XTB &END QS + &REAL_TIME_PROPAGATION + EPS_ITER 1.0E-9 + EXP_ACCURACY 1.0E-10 + INITIAL_WFN SCF_WFN + MAT_EXP PADE + MAX_ITER 50 + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &SCF + MAX_SCF 20 SCF_GUESS MOPAC &OT - MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE_INVERSE - &END - MAX_SCF 20 + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &END SCF - &PRINT - &MULLIKEN - &END MULLIKEN - &MOMENTS - &END MOMENTS - &END PRINT - &REAL_TIME_PROPAGATION - MAX_ITER 50 - MAT_EXP PADE - EXP_ACCURACY 1.0E-10 - EPS_ITER 1.0E-9 - PROPAGATOR ETRS - INITIAL_WFN SCF_WFN - &END &END DFT &SUBSYS &CELL ABC 6.000 6.000 6.000 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - &END COORD + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o_emd - RUN_TYPE EHRENFEST_DYN - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TIMESTEP [au_t] 0.5 - TEMPERATURE 330.0 - &END MD -&END MOTION - diff --git a/tests/xTB/regtest-3/h2o_rtp.inp b/tests/xTB/regtest-3/h2o_rtp.inp index 100ea5ebdc..99c14a9cff 100644 --- a/tests/xTB/regtest-3/h2o_rtp.inp +++ b/tests/xTB/regtest-3/h2o_rtp.inp @@ -1,56 +1,57 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT h2o_emd + RUN_TYPE RT_PROPAGATION +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 20 + TEMPERATURE 330.0 + TIMESTEP [au_t] 0.5 + &END MD +&END MOTION + &FORCE_EVAL &DFT + &PRINT + &MOMENTS + &END MOMENTS + &MULLIKEN + &END MULLIKEN + &END PRINT &QS METHOD xTB - &xTB - DO_EWALD T - &END xTB + &XTB + DO_EWALD T + &END XTB &END QS + &REAL_TIME_PROPAGATION + EPS_ITER 1.0E-9 + EXP_ACCURACY 1.0E-10 + INITIAL_WFN SCF_WFN + MAT_EXP PADE + MAX_ITER 50 + PROPAGATOR ETRS + &END REAL_TIME_PROPAGATION &SCF + MAX_SCF 20 SCF_GUESS MOPAC &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.2 - &END - MAX_SCF 20 + ALPHA 0.2 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF - &PRINT - &MULLIKEN - &END MULLIKEN - &MOMENTS - &END MOMENTS - &END PRINT - &REAL_TIME_PROPAGATION - MAX_ITER 50 - MAT_EXP PADE - EXP_ACCURACY 1.0E-10 - EPS_ITER 1.0E-9 - PROPAGATOR ETRS - INITIAL_WFN SCF_WFN - &END &END DFT &SUBSYS &CELL ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - &END COORD + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o_emd - RUN_TYPE RT_PROPAGATION - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 20 - TIMESTEP [au_t] 0.5 - TEMPERATURE 330.0 - &END MD -&END MOTION - diff --git a/tests/xTB/regtest-3/si8_wan.inp b/tests/xTB/regtest-3/si8_wan.inp index d70f7361a5..ed666bdc17 100644 --- a/tests/xTB/regtest-3/si8_wan.inp +++ b/tests/xTB/regtest-3/si8_wan.inp @@ -1,74 +1,71 @@ &GLOBAL - PROJECT si8_lsd_broy_wc_list - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY FLUSH_SHOULD_FLUSH + PRINT_LEVEL MEDIUM + PROJECT si8_lsd_broy_wc_list + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD QS - &PRINT - &FORCES ON - &END - &END &DFT LSD - &QS - METHOD xTB - &xTB - DO_EWALD T - &END - &END QS - &SCF - SCF_GUESS ATOMIC - MAX_SCF 50 - EPS_SCF 1.0e-7 - &SMEAR - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 300. - FIXED_MAGNETIC_MOMENT 0.0 - &END - &MIXING - # METHOD DIRECT_P_MIXING - METHOD BROYDEN_MIXING - ALPHA 0.02 - NBUFFER 100 - &END - ADDED_MOS 20 20 - &END SCF + &LOCALIZE + EPS_LOCALIZATION 1.0E-10 + LIST 3 4 5 6 7 8 9 + MAX_ITER 30 + METHOD L1SD + &PRINT + &LOC_RESTART + &END LOC_RESTART + &WANNIER_CENTERS + &END WANNIER_CENTERS + &END PRINT + &END LOCALIZE &POISSON &EWALD - ALPHA 1.0 - EWALD_TYPE SPME - GMAX 54 + ALPHA 1.0 + EWALD_TYPE SPME + GMAX 54 &END EWALD &END POISSON - &LOCALIZE - METHOD L1SD - MAX_ITER 30 - EPS_LOCALIZATION 1.0E-10 - LIST 3 4 5 6 7 8 9 - &PRINT - &WANNIER_CENTERS - &END - &LOC_RESTART - &END - &END - &END &PRINT - &END + &END PRINT + &QS + METHOD xTB + &XTB + DO_EWALD T + &END XTB + &END QS + &SCF + ADDED_MOS 20 20 + EPS_SCF 1.0e-7 + MAX_SCF 50 + SCF_GUESS ATOMIC + &MIXING + ALPHA 0.02 + # METHOD DIRECT_P_MIXING + METHOD BROYDEN_MIXING + NBUFFER 100 + &END MIXING + &SMEAR + ELECTRONIC_TEMPERATURE 300. + FIXED_MAGNETIC_MOMENT 0.0 + METHOD FERMI_DIRAC + &END SMEAR + &END SCF &END DFT - + &PRINT + &FORCES ON + &END FORCES + &END PRINT &SUBSYS &CELL - ABC 5.42858871335 5.42858871335 15.42858871335 + ABC 5.42858871335 5.42858871335 15.42858871335 &END CELL &TOPOLOGY - COORD_FILE_NAME ./SI_8.xyz - COORDINATE XYZ CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ./SI_8.xyz &END TOPOLOGY - &END SUBSYS &END FORCE_EVAL - diff --git a/tests/xTB/regtest-3/si_band.inp b/tests/xTB/regtest-3/si_band.inp index a9ca9d47b8..030feda6d5 100644 --- a/tests/xTB/regtest-3/si_band.inp +++ b/tests/xTB/regtest-3/si_band.inp @@ -1,72 +1,74 @@ @SET NREP 1 &FORCE_EVAL + STRESS_TENSOR ANALYTICAL &DFT + &KPOINTS + SCHEME MONKHORST-PACK 2 2 2 + &END KPOINTS + &PRINT + &BAND_STRUCTURE + &KPOINT_SET + SPECIAL_POINT GAMMA 0.0 0.0 0.0 + &END KPOINT_SET + &END BAND_STRUCTURE + &END PRINT &QS METHOD xTB - &xTB - DO_EWALD T + &XTB + DO_EWALD T &END XTB &END QS - &KPOINTS - SCHEME MONKHORST-PACK 2 2 2 - &END KPOINTS &SCF - SCF_GUESS MOPAC - MAX_SCF 100 - EPS_SCF 1.e-6 - &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.40 - NBUFFER 10 - &END - &SMEAR - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 1000 - &END ADDED_MOS 100 + EPS_SCF 1.e-6 + MAX_SCF 100 + SCF_GUESS MOPAC + &MIXING + ALPHA 0.40 + METHOD BROYDEN_MIXING + NBUFFER 10 + &END MIXING + &SMEAR + ELECTRONIC_TEMPERATURE 1000 + METHOD FERMI_DIRAC + &END SMEAR &END SCF - &PRINT - &BAND_STRUCTURE - &KPOINT_SET - SPECIAL_POINT GAMMA 0.0 0.0 0.0 - &END - &END - &END PRINT &END DFT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 5.431 5.431 5.431 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL &COORD - SCALED - Si 0.000000 0.000000 0.000000 - Si 0.490000 0.500000 0.000000 - Si 0.500000 0.000000 0.500000 - Si 0.000000 0.500000 0.500000 - Si 0.255000 0.250000 0.250000 - Si 0.250000 0.755000 0.750000 - Si 0.750000 0.250000 0.755000 - Si 0.750000 0.750000 0.255000 + SCALED + Si 0.000000 0.000000 0.000000 + Si 0.490000 0.500000 0.000000 + Si 0.500000 0.000000 0.500000 + Si 0.000000 0.500000 0.500000 + Si 0.255000 0.250000 0.250000 + Si 0.250000 0.755000 0.750000 + Si 0.750000 0.250000 0.755000 + Si 0.750000 0.750000 0.255000 &END COORD + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL LOW PROJECT Si RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &MOTION - &GEO_OPT - OPTIMIZER LBFGS - MAX_ITER 2 - MAX_DR 0.0001 - RMS_DR 0.00003 - MAX_FORCE 0.00001 - RMS_FORCE 0.000003 - &END GEO_OPT + &GEO_OPT + MAX_DR 0.0001 + MAX_FORCE 0.00001 + MAX_ITER 2 + OPTIMIZER LBFGS + RMS_DR 0.00003 + RMS_FORCE 0.000003 + &END GEO_OPT &END MOTION diff --git a/tests/xTB/regtest-3/si_dos.inp b/tests/xTB/regtest-3/si_dos.inp index 11b94151cd..cc7f8f3ae4 100644 --- a/tests/xTB/regtest-3/si_dos.inp +++ b/tests/xTB/regtest-3/si_dos.inp @@ -1,58 +1,59 @@ @SET NREP 1 &FORCE_EVAL &DFT + &KPOINTS + SCHEME MONKHORST-PACK 2 2 2 + &END KPOINTS + &PRINT + &DOS + &END DOS + &END PRINT &QS METHOD xTB - &xTB - DO_EWALD T + &XTB + DO_EWALD T &END XTB &END QS - &KPOINTS - SCHEME MONKHORST-PACK 2 2 2 - &END KPOINTS &SCF - SCF_GUESS MOPAC - MAX_SCF 100 - EPS_SCF 1.e-6 - &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.40 - NBUFFER 10 - &END - &SMEAR - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 1000 - &END ADDED_MOS 100 + EPS_SCF 1.e-6 + MAX_SCF 100 + SCF_GUESS MOPAC + &MIXING + ALPHA 0.40 + METHOD BROYDEN_MIXING + NBUFFER 10 + &END MIXING + &SMEAR + ELECTRONIC_TEMPERATURE 1000 + METHOD FERMI_DIRAC + &END SMEAR &END SCF - &PRINT - &DOS - &END - &END PRINT &END DFT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 5.431 5.431 5.431 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL &COORD - SCALED - Si 0.000000 0.000000 0.000000 - Si 0.490000 0.500000 0.000000 - Si 0.500000 0.000000 0.500000 - Si 0.000000 0.500000 0.500000 - Si 0.255000 0.250000 0.250000 - Si 0.250000 0.755000 0.750000 - Si 0.750000 0.250000 0.755000 - Si 0.750000 0.750000 0.255000 + SCALED + Si 0.000000 0.000000 0.000000 + Si 0.490000 0.500000 0.000000 + Si 0.500000 0.000000 0.500000 + Si 0.000000 0.500000 0.500000 + Si 0.255000 0.250000 0.250000 + Si 0.250000 0.755000 0.750000 + Si 0.750000 0.250000 0.755000 + Si 0.750000 0.750000 0.255000 &END COORD + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL LOW PROJECT Si RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL diff --git a/tests/xTB/regtest-3/si_kp.inp b/tests/xTB/regtest-3/si_kp.inp index c6b21e64ae..8aed097c97 100644 --- a/tests/xTB/regtest-3/si_kp.inp +++ b/tests/xTB/regtest-3/si_kp.inp @@ -1,72 +1,74 @@ @SET NREP 1 &FORCE_EVAL + STRESS_TENSOR ANALYTICAL &DFT - &QS - METHOD xTB - &xTB - DO_EWALD T - &END XTB - &END QS + &KPOINTS + SCHEME MONKHORST-PACK 2 2 2 + &END KPOINTS &POISSON &EWALD - ALPHA 1.0 - EWALD_TYPE SPME - GMAX 50 + ALPHA 1.0 + EWALD_TYPE SPME + GMAX 50 &END EWALD &END POISSON - &KPOINTS - SCHEME MONKHORST-PACK 2 2 2 - &END KPOINTS + &QS + METHOD xTB + &XTB + DO_EWALD T + &END XTB + &END QS &SCF - SCF_GUESS MOPAC - MAX_SCF 100 - EPS_SCF 1.e-6 - &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.40 - NBUFFER 10 - &END - &SMEAR - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 1000 - &END ADDED_MOS 100 + EPS_SCF 1.e-6 + MAX_SCF 100 + SCF_GUESS MOPAC + &MIXING + ALPHA 0.40 + METHOD BROYDEN_MIXING + NBUFFER 10 + &END MIXING + &SMEAR + ELECTRONIC_TEMPERATURE 1000 + METHOD FERMI_DIRAC + &END SMEAR &END SCF &END DFT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 5.431 5.431 5.431 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL &COORD - SCALED - Si 0.000000 0.000000 0.000000 - Si 0.490000 0.500000 0.000000 - Si 0.500000 0.000000 0.500000 - Si 0.000000 0.500000 0.500000 - Si 0.255000 0.250000 0.250000 - Si 0.250000 0.755000 0.750000 - Si 0.750000 0.250000 0.755000 - Si 0.750000 0.750000 0.255000 + SCALED + Si 0.000000 0.000000 0.000000 + Si 0.490000 0.500000 0.000000 + Si 0.500000 0.000000 0.500000 + Si 0.000000 0.500000 0.500000 + Si 0.255000 0.250000 0.250000 + Si 0.250000 0.755000 0.750000 + Si 0.750000 0.250000 0.755000 + Si 0.750000 0.750000 0.255000 &END COORD + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL LOW PROJECT Si RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &MOTION - &GEO_OPT - OPTIMIZER LBFGS - MAX_ITER 2 - MAX_DR 0.0001 - RMS_DR 0.00003 - MAX_FORCE 0.00001 - RMS_FORCE 0.000003 - &END GEO_OPT + &GEO_OPT + MAX_DR 0.0001 + MAX_FORCE 0.00001 + MAX_ITER 2 + OPTIMIZER LBFGS + RMS_DR 0.00003 + RMS_FORCE 0.000003 + &END GEO_OPT &END MOTION diff --git a/tests/xTB/regtest-3/si_print.inp b/tests/xTB/regtest-3/si_print.inp index cca7841dce..2d14afb980 100644 --- a/tests/xTB/regtest-3/si_print.inp +++ b/tests/xTB/regtest-3/si_print.inp @@ -1,97 +1,99 @@ @SET NREP 1 &FORCE_EVAL + STRESS_TENSOR ANALYTICAL &DFT - &QS - METHOD xTB - &xTB - DO_EWALD T - &END XTB - &END QS &KPOINTS - SCHEME MONKHORST-PACK 2 2 2 + SCHEME MONKHORST-PACK 2 2 2 &END KPOINTS - &SCF - SCF_GUESS MOPAC - MAX_SCF 100 - EPS_SCF 1.e-6 - &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.40 - NBUFFER 10 - &END - &SMEAR - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE 1000 - &END - ADDED_MOS 100 - &END SCF &PRINT - &MOMENTS - MAGNETIC T - MAX_MOMENT 1 - PERIODIC T - REFERENCE COM - &END MOMENTS - &MULLIKEN - &END MULLIKEN - &LOWDIN - &END LOWDIN - &MO - &EACH - QS_SCF 0 - &END + &ENERGY_WINDOWS + N_WINDOWS 10 + PRINT_CUBES + RANGE 0.4 + RESTRICT_RANGE + &END ENERGY_WINDOWS + &LOWDIN + &END LOWDIN + &MO CARTESIAN T EIGENVALUES T EIGENVECTORS T OCCUPATION_NUMBERS T - &END MO - &OVERLAP_CONDITION + &EACH + QS_SCF 0 + &END EACH + &END MO + &MOMENTS + MAGNETIC T + MAX_MOMENT 1 + PERIODIC T + REFERENCE COM + &END MOMENTS + &MULLIKEN + &END MULLIKEN + &OVERLAP_CONDITION 1-NORM T ARNOLDI T - DIAGONALIZATION T - &END OVERLAP_CONDITION - &ENERGY_WINDOWS - RESTRICT_RANGE - RANGE 0.4 - N_WINDOWS 10 - PRINT_CUBES - &END + DIAGONALIZATION T + &END OVERLAP_CONDITION &END PRINT + &QS + METHOD xTB + &XTB + DO_EWALD T + &END XTB + &END QS + &SCF + ADDED_MOS 100 + EPS_SCF 1.e-6 + MAX_SCF 100 + SCF_GUESS MOPAC + &MIXING + ALPHA 0.40 + METHOD BROYDEN_MIXING + NBUFFER 10 + &END MIXING + &SMEAR + ELECTRONIC_TEMPERATURE 1000 + METHOD FERMI_DIRAC + &END SMEAR + &END SCF &END DFT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 5.431 5.431 5.431 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL &COORD - SCALED - Si 0.000000 0.000000 0.000000 - Si 0.490000 0.500000 0.000000 - Si 0.500000 0.000000 0.500000 - Si 0.000000 0.500000 0.500000 - Si 0.255000 0.250000 0.250000 - Si 0.250000 0.755000 0.750000 - Si 0.750000 0.250000 0.755000 - Si 0.750000 0.750000 0.255000 + SCALED + Si 0.000000 0.000000 0.000000 + Si 0.490000 0.500000 0.000000 + Si 0.500000 0.000000 0.500000 + Si 0.000000 0.500000 0.500000 + Si 0.255000 0.250000 0.250000 + Si 0.250000 0.755000 0.750000 + Si 0.750000 0.250000 0.755000 + Si 0.750000 0.750000 0.255000 &END COORD + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS - STRESS_TENSOR ANALYTICAL &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL LOW PROJECT Si RUN_TYPE ENERGY - PRINT_LEVEL LOW &END GLOBAL + &MOTION - &GEO_OPT - OPTIMIZER LBFGS - MAX_ITER 2 - MAX_DR 0.0001 - RMS_DR 0.00003 - MAX_FORCE 0.00001 - RMS_FORCE 0.000003 - &END GEO_OPT + &GEO_OPT + MAX_DR 0.0001 + MAX_FORCE 0.00001 + MAX_ITER 2 + OPTIMIZER LBFGS + RMS_DR 0.00003 + RMS_FORCE 0.000003 + &END GEO_OPT &END MOTION diff --git a/tests/xTB/regtest-3/tmol.inp b/tests/xTB/regtest-3/tmol.inp index 047e5c1b6f..9689c63087 100644 --- a/tests/xTB/regtest-3/tmol.inp +++ b/tests/xTB/regtest-3/tmol.inp @@ -1,29 +1,35 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT test + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL &DFT + &LOCALIZE + EPS_LOCALIZATION 1.0E-10 + MAX_ITER 30 + METHOD L1SD + &PRINT + &LOC_RESTART + &END LOC_RESTART + &WANNIER_CENTERS + &END WANNIER_CENTERS + &END PRINT + &END LOCALIZE &QS - METHOD xTB EPS_DEFAULT 1.e-20 + METHOD xTB &END QS &SCF - SCF_GUESS MOPAC - MAX_SCF 100 EPS_SCF 1.e-7 + MAX_SCF 100 + SCF_GUESS MOPAC &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.25 - &END + ALPHA 0.25 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF - &LOCALIZE - METHOD L1SD - MAX_ITER 30 - EPS_LOCALIZATION 1.0E-10 - &PRINT - &WANNIER_CENTERS - &END - &LOC_RESTART - &END - &END - &END &END DFT &SUBSYS &CELL @@ -59,8 +65,3 @@ &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT test - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/xTB/regtest-4/H2O-32-xtb-ls-1.inp b/tests/xTB/regtest-4/H2O-32-xtb-ls-1.inp index 8fef6ae5cd..e52953b30f 100644 --- a/tests/xTB/regtest-4/H2O-32-xtb-ls-1.inp +++ b/tests/xTB/regtest-4/H2O-32-xtb-ls-1.inp @@ -3,178 +3,180 @@ &FORCE_EVAL METHOD QS &DFT + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-6 + MAX_SCF 20 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN OFF + REPORT_ALL_SPARSITIES ON + S_PRECONDITIONER MOLECULAR + &END LS_SCF + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} + O_SPLINE 5 + &END EWALD + &END POISSON + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS LS_SCF METHOD xTB - &xTB - DO_EWALD T - &END xTB &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION + &XTB + DO_EWALD T + &END XTB &END QS - &PRINT - &MULLIKEN OFF - &END - &END - &LS_SCF - MAX_SCF 20 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-6 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER MOLECULAR - REPORT_ALL_SPARSITIES ON - PERFORM_MU_SCAN OFF - &END &SCF - MAX_SCF 30 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 &PRINT &RESTART OFF - &END - &END - &END - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} - O_SPLINE 5 - &END EWALD - &END POISSON + &END RESTART + &END PRINT + &END SCF &END DFT &SUBSYS - &PRINT - &MOLECULES OFF - &END - &ATOMIC_COORDINATES OFF - &END - &END - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O -! O 1.251703 2.406261 7.769908 H2O -! H 0.554129 2.982634 8.082024 H2O -! H 1.771257 2.954779 7.182181 H2O -! O 1.596302 6.920128 0.656695 H2O -! H 2.112148 6.126321 0.798136 H2O -! H 1.776389 7.463264 1.424030 H2O -! O 2.957518 3.771868 1.877387 H2O -! H 3.754249 3.824017 1.349436 H2O -! H 3.010580 4.524142 2.466878 H2O -! O 0.228972 5.884026 6.532308 H2O -! H 0.939475 5.243834 6.571945 H2O -! H 0.515723 6.520548 5.877445 H2O -! O 9.023431 6.119654 0.092451 H2O -! H 9.852960 6.490366 0.393593 H2O -! H 8.556008 6.860063 -0.294256 H2O -! O 7.256289 8.493641 5.772041 H2O -! H 7.886607 7.941321 6.234506 H2O -! H 7.793855 9.141028 5.315813 H2O -! O 5.090422 9.467016 0.743177 H2O -! H 4.467366 9.971162 0.219851 H2O -! H 5.758685 10.102795 0.998994 H2O -! O 6.330888 7.363471 3.747750 H2O -! H 6.652693 7.917443 3.036562 H2O -! H 6.711966 7.743594 4.539279 H2O -! O 7.763819 8.349367 9.279457 H2O -! H 7.751955 8.745180 10.150905 H2O -! H 7.829208 9.092212 8.679343 H2O -! O 8.280798 3.837153 5.799282 H2O -! H 8.312540 3.218330 6.528858 H2O -! H 8.508855 4.680699 6.189990 H2O -! O 8.878250 2.025797 1.664102 H2O -! H 9.742249 1.704975 1.922581 H2O -! H 8.799060 2.876412 2.095861 H2O -! O 9.160372 0.285100 6.871004 H2O -! H 9.505360 1.161677 6.701213 H2O -! H 9.920117 -0.219794 7.161006 H2O -! O 4.962043 4.134437 0.173376 H2O -! H 4.749903 4.186003 -0.758595 H2O -! H 5.248010 5.018415 0.403676 H2O -! O 2.802896 8.690383 2.435952 H2O -! H 3.576065 9.078451 2.026264 H2O -! H 2.720238 9.146974 3.273164 H2O -! O 9.123223 3.549232 8.876721 H2O -! H 9.085561 4.493058 9.031660 H2O -! H 9.215391 3.166305 9.749133 H2O -! O 1.453702 1.402538 2.358278 H2O -! H 1.999705 2.060411 1.927796 H2O -! H 1.824184 0.564565 2.081195 H2O -! O 6.536550 1.146790 7.609732 H2O -! H 7.430334 0.849764 7.438978 H2O -! H 6.576029 1.537017 8.482885 H2O -! O 2.766709 0.881503 9.544263 H2O -! H 2.415851 1.576460 8.987338 H2O -! H 2.276957 0.099537 9.289499 H2O -! O 0.856426 2.075964 5.010625 H2O -! H 1.160987 1.818023 4.140602 H2O -! H 0.350256 2.874437 4.860741 H2O -! O 6.386036 1.918950 0.242690 H2O -! H 5.768804 2.638450 0.375264 H2O -! H 7.221823 2.257514 0.563730 H2O -! O 2.733023 4.452756 5.850203 H2O -! H 3.260797 5.243390 5.962382 H2O -! H 3.347848 3.732214 5.988196 H2O -! O 4.600039 9.254314 6.575944 H2O -! H 5.328688 9.073059 5.982269 H2O -! H 5.007063 9.672150 7.334875 H2O -! O 3.665373 6.210561 3.158420 H2O -! H 4.566850 6.413356 3.408312 H2O -! H 3.273115 7.061666 2.963521 H2O -! O 3.371648 6.925594 7.476036 H2O -! H 3.878372 7.435003 6.843607 H2O -! H 3.884673 6.966316 8.283117 H2O -! O 5.287920 3.270653 6.155080 H2O -! H 5.918240 3.116802 5.451335 H2O -! H 5.355924 2.495093 6.711958 H2O -! O 5.225237 6.959594 9.582991 H2O -! H 5.071858 7.687254 10.185667 H2O -! H 6.106394 7.112302 9.241707 H2O -! O 0.846293 5.595877 3.820630 H2O -! H 1.637363 5.184910 4.169264 H2O -! H 0.427645 4.908936 3.301903 H2O -! O 9.785620 8.164617 3.657879 H2O -! H 9.971698 7.227076 3.709104 H2O -! H 10.647901 8.579244 3.629806 H2O -! O 8.509982 4.430362 2.679946 H2O -! H 8.046808 5.126383 2.213838 H2O -! H 7.995317 4.290074 3.474723 H2O -! O 1.337625 8.580920 8.272484 H2O -! H 1.872601 7.864672 7.930401 H2O -! H 0.837635 8.186808 8.987268 H2O -! O 8.054437 9.221335 1.991376 H2O -! H 8.314696 10.115534 2.212519 H2O -! H 8.687134 8.667252 2.448452 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O + ! O 1.251703 2.406261 7.769908 H2O + ! H 0.554129 2.982634 8.082024 H2O + ! H 1.771257 2.954779 7.182181 H2O + ! O 1.596302 6.920128 0.656695 H2O + ! H 2.112148 6.126321 0.798136 H2O + ! H 1.776389 7.463264 1.424030 H2O + ! O 2.957518 3.771868 1.877387 H2O + ! H 3.754249 3.824017 1.349436 H2O + ! H 3.010580 4.524142 2.466878 H2O + ! O 0.228972 5.884026 6.532308 H2O + ! H 0.939475 5.243834 6.571945 H2O + ! H 0.515723 6.520548 5.877445 H2O + ! O 9.023431 6.119654 0.092451 H2O + ! H 9.852960 6.490366 0.393593 H2O + ! H 8.556008 6.860063 -0.294256 H2O + ! O 7.256289 8.493641 5.772041 H2O + ! H 7.886607 7.941321 6.234506 H2O + ! H 7.793855 9.141028 5.315813 H2O + ! O 5.090422 9.467016 0.743177 H2O + ! H 4.467366 9.971162 0.219851 H2O + ! H 5.758685 10.102795 0.998994 H2O + ! O 6.330888 7.363471 3.747750 H2O + ! H 6.652693 7.917443 3.036562 H2O + ! H 6.711966 7.743594 4.539279 H2O + ! O 7.763819 8.349367 9.279457 H2O + ! H 7.751955 8.745180 10.150905 H2O + ! H 7.829208 9.092212 8.679343 H2O + ! O 8.280798 3.837153 5.799282 H2O + ! H 8.312540 3.218330 6.528858 H2O + ! H 8.508855 4.680699 6.189990 H2O + ! O 8.878250 2.025797 1.664102 H2O + ! H 9.742249 1.704975 1.922581 H2O + ! H 8.799060 2.876412 2.095861 H2O + ! O 9.160372 0.285100 6.871004 H2O + ! H 9.505360 1.161677 6.701213 H2O + ! H 9.920117 -0.219794 7.161006 H2O + ! O 4.962043 4.134437 0.173376 H2O + ! H 4.749903 4.186003 -0.758595 H2O + ! H 5.248010 5.018415 0.403676 H2O + ! O 2.802896 8.690383 2.435952 H2O + ! H 3.576065 9.078451 2.026264 H2O + ! H 2.720238 9.146974 3.273164 H2O + ! O 9.123223 3.549232 8.876721 H2O + ! H 9.085561 4.493058 9.031660 H2O + ! H 9.215391 3.166305 9.749133 H2O + ! O 1.453702 1.402538 2.358278 H2O + ! H 1.999705 2.060411 1.927796 H2O + ! H 1.824184 0.564565 2.081195 H2O + ! O 6.536550 1.146790 7.609732 H2O + ! H 7.430334 0.849764 7.438978 H2O + ! H 6.576029 1.537017 8.482885 H2O + ! O 2.766709 0.881503 9.544263 H2O + ! H 2.415851 1.576460 8.987338 H2O + ! H 2.276957 0.099537 9.289499 H2O + ! O 0.856426 2.075964 5.010625 H2O + ! H 1.160987 1.818023 4.140602 H2O + ! H 0.350256 2.874437 4.860741 H2O + ! O 6.386036 1.918950 0.242690 H2O + ! H 5.768804 2.638450 0.375264 H2O + ! H 7.221823 2.257514 0.563730 H2O + ! O 2.733023 4.452756 5.850203 H2O + ! H 3.260797 5.243390 5.962382 H2O + ! H 3.347848 3.732214 5.988196 H2O + ! O 4.600039 9.254314 6.575944 H2O + ! H 5.328688 9.073059 5.982269 H2O + ! H 5.007063 9.672150 7.334875 H2O + ! O 3.665373 6.210561 3.158420 H2O + ! H 4.566850 6.413356 3.408312 H2O + ! H 3.273115 7.061666 2.963521 H2O + ! O 3.371648 6.925594 7.476036 H2O + ! H 3.878372 7.435003 6.843607 H2O + ! H 3.884673 6.966316 8.283117 H2O + ! O 5.287920 3.270653 6.155080 H2O + ! H 5.918240 3.116802 5.451335 H2O + ! H 5.355924 2.495093 6.711958 H2O + ! O 5.225237 6.959594 9.582991 H2O + ! H 5.071858 7.687254 10.185667 H2O + ! H 6.106394 7.112302 9.241707 H2O + ! O 0.846293 5.595877 3.820630 H2O + ! H 1.637363 5.184910 4.169264 H2O + ! H 0.427645 4.908936 3.301903 H2O + ! O 9.785620 8.164617 3.657879 H2O + ! H 9.971698 7.227076 3.709104 H2O + ! H 10.647901 8.579244 3.629806 H2O + ! O 8.509982 4.430362 2.679946 H2O + ! H 8.046808 5.126383 2.213838 H2O + ! H 7.995317 4.290074 3.474723 H2O + ! O 1.337625 8.580920 8.272484 H2O + ! H 1.872601 7.864672 7.930401 H2O + ! H 0.837635 8.186808 8.987268 H2O + ! O 8.054437 9.221335 1.991376 H2O + ! H 8.314696 10.115534 2.212519 H2O + ! H 8.687134 8.667252 2.448452 H2O &END COORD + &PRINT + &ATOMIC_COORDINATES OFF + &END ATOMIC_COORDINATES + &MOLECULES OFF + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &MOTION &MD - TIMESTEP 0.5 - STEPS 5 - TEMPERATURE 300 - &END -&END + STEPS 5 + TEMPERATURE 300 + TIMESTEP 0.5 + &END MD +&END MOTION + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2O-32-xtb-ls-1 RUN_TYPE MD - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END + THRESHOLD 0.000001 + &END TIMINGS ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -! TRACE -! TRACE_MAX 1000 + ! TRACE + ! TRACE_MAX 1000 &END GLOBAL diff --git a/tests/xTB/regtest-4/H2O-32-xtb-ls-2.inp b/tests/xTB/regtest-4/H2O-32-xtb-ls-2.inp index 97573d15d6..f50e2237f8 100644 --- a/tests/xTB/regtest-4/H2O-32-xtb-ls-2.inp +++ b/tests/xTB/regtest-4/H2O-32-xtb-ls-2.inp @@ -3,171 +3,172 @@ &FORCE_EVAL METHOD QS &DFT + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-6 + MAX_SCF 20 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN OFF + REPORT_ALL_SPARSITIES ON + S_PRECONDITIONER MOLECULAR + &END LS_SCF + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} + O_SPLINE 5 + &END EWALD + &END POISSON + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS LS_SCF METHOD xTB - &xTB - DO_EWALD T - &END xTB &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION + &XTB + DO_EWALD T + &END XTB &END QS - &PRINT - &MULLIKEN OFF - &END - &END - &LS_SCF - MAX_SCF 20 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-6 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER MOLECULAR - REPORT_ALL_SPARSITIES ON - PERFORM_MU_SCAN OFF - &END &SCF - MAX_SCF 30 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 &PRINT &RESTART OFF - &END - &END - &END - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} - O_SPLINE 5 - &END EWALD - &END POISSON + &END RESTART + &END PRINT + &END SCF &END DFT &SUBSYS - &PRINT - &MOLECULES OFF - &END - &ATOMIC_COORDINATES OFF - &END - &END - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O -! O 1.251703 2.406261 7.769908 H2O -! H 0.554129 2.982634 8.082024 H2O -! H 1.771257 2.954779 7.182181 H2O -! O 1.596302 6.920128 0.656695 H2O -! H 2.112148 6.126321 0.798136 H2O -! H 1.776389 7.463264 1.424030 H2O -! O 2.957518 3.771868 1.877387 H2O -! H 3.754249 3.824017 1.349436 H2O -! H 3.010580 4.524142 2.466878 H2O -! O 0.228972 5.884026 6.532308 H2O -! H 0.939475 5.243834 6.571945 H2O -! H 0.515723 6.520548 5.877445 H2O -! O 9.023431 6.119654 0.092451 H2O -! H 9.852960 6.490366 0.393593 H2O -! H 8.556008 6.860063 -0.294256 H2O -! O 7.256289 8.493641 5.772041 H2O -! H 7.886607 7.941321 6.234506 H2O -! H 7.793855 9.141028 5.315813 H2O -! O 5.090422 9.467016 0.743177 H2O -! H 4.467366 9.971162 0.219851 H2O -! H 5.758685 10.102795 0.998994 H2O -! O 6.330888 7.363471 3.747750 H2O -! H 6.652693 7.917443 3.036562 H2O -! H 6.711966 7.743594 4.539279 H2O -! O 7.763819 8.349367 9.279457 H2O -! H 7.751955 8.745180 10.150905 H2O -! H 7.829208 9.092212 8.679343 H2O -! O 8.280798 3.837153 5.799282 H2O -! H 8.312540 3.218330 6.528858 H2O -! H 8.508855 4.680699 6.189990 H2O -! O 8.878250 2.025797 1.664102 H2O -! H 9.742249 1.704975 1.922581 H2O -! H 8.799060 2.876412 2.095861 H2O -! O 9.160372 0.285100 6.871004 H2O -! H 9.505360 1.161677 6.701213 H2O -! H 9.920117 -0.219794 7.161006 H2O -! O 4.962043 4.134437 0.173376 H2O -! H 4.749903 4.186003 -0.758595 H2O -! H 5.248010 5.018415 0.403676 H2O -! O 2.802896 8.690383 2.435952 H2O -! H 3.576065 9.078451 2.026264 H2O -! H 2.720238 9.146974 3.273164 H2O -! O 9.123223 3.549232 8.876721 H2O -! H 9.085561 4.493058 9.031660 H2O -! H 9.215391 3.166305 9.749133 H2O -! O 1.453702 1.402538 2.358278 H2O -! H 1.999705 2.060411 1.927796 H2O -! H 1.824184 0.564565 2.081195 H2O -! O 6.536550 1.146790 7.609732 H2O -! H 7.430334 0.849764 7.438978 H2O -! H 6.576029 1.537017 8.482885 H2O -! O 2.766709 0.881503 9.544263 H2O -! H 2.415851 1.576460 8.987338 H2O -! H 2.276957 0.099537 9.289499 H2O -! O 0.856426 2.075964 5.010625 H2O -! H 1.160987 1.818023 4.140602 H2O -! H 0.350256 2.874437 4.860741 H2O -! O 6.386036 1.918950 0.242690 H2O -! H 5.768804 2.638450 0.375264 H2O -! H 7.221823 2.257514 0.563730 H2O -! O 2.733023 4.452756 5.850203 H2O -! H 3.260797 5.243390 5.962382 H2O -! H 3.347848 3.732214 5.988196 H2O -! O 4.600039 9.254314 6.575944 H2O -! H 5.328688 9.073059 5.982269 H2O -! H 5.007063 9.672150 7.334875 H2O -! O 3.665373 6.210561 3.158420 H2O -! H 4.566850 6.413356 3.408312 H2O -! H 3.273115 7.061666 2.963521 H2O -! O 3.371648 6.925594 7.476036 H2O -! H 3.878372 7.435003 6.843607 H2O -! H 3.884673 6.966316 8.283117 H2O -! O 5.287920 3.270653 6.155080 H2O -! H 5.918240 3.116802 5.451335 H2O -! H 5.355924 2.495093 6.711958 H2O -! O 5.225237 6.959594 9.582991 H2O -! H 5.071858 7.687254 10.185667 H2O -! H 6.106394 7.112302 9.241707 H2O -! O 0.846293 5.595877 3.820630 H2O -! H 1.637363 5.184910 4.169264 H2O -! H 0.427645 4.908936 3.301903 H2O -! O 9.785620 8.164617 3.657879 H2O -! H 9.971698 7.227076 3.709104 H2O -! H 10.647901 8.579244 3.629806 H2O -! O 8.509982 4.430362 2.679946 H2O -! H 8.046808 5.126383 2.213838 H2O -! H 7.995317 4.290074 3.474723 H2O -! O 1.337625 8.580920 8.272484 H2O -! H 1.872601 7.864672 7.930401 H2O -! H 0.837635 8.186808 8.987268 H2O -! O 8.054437 9.221335 1.991376 H2O -! H 8.314696 10.115534 2.212519 H2O -! H 8.687134 8.667252 2.448452 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O + ! O 1.251703 2.406261 7.769908 H2O + ! H 0.554129 2.982634 8.082024 H2O + ! H 1.771257 2.954779 7.182181 H2O + ! O 1.596302 6.920128 0.656695 H2O + ! H 2.112148 6.126321 0.798136 H2O + ! H 1.776389 7.463264 1.424030 H2O + ! O 2.957518 3.771868 1.877387 H2O + ! H 3.754249 3.824017 1.349436 H2O + ! H 3.010580 4.524142 2.466878 H2O + ! O 0.228972 5.884026 6.532308 H2O + ! H 0.939475 5.243834 6.571945 H2O + ! H 0.515723 6.520548 5.877445 H2O + ! O 9.023431 6.119654 0.092451 H2O + ! H 9.852960 6.490366 0.393593 H2O + ! H 8.556008 6.860063 -0.294256 H2O + ! O 7.256289 8.493641 5.772041 H2O + ! H 7.886607 7.941321 6.234506 H2O + ! H 7.793855 9.141028 5.315813 H2O + ! O 5.090422 9.467016 0.743177 H2O + ! H 4.467366 9.971162 0.219851 H2O + ! H 5.758685 10.102795 0.998994 H2O + ! O 6.330888 7.363471 3.747750 H2O + ! H 6.652693 7.917443 3.036562 H2O + ! H 6.711966 7.743594 4.539279 H2O + ! O 7.763819 8.349367 9.279457 H2O + ! H 7.751955 8.745180 10.150905 H2O + ! H 7.829208 9.092212 8.679343 H2O + ! O 8.280798 3.837153 5.799282 H2O + ! H 8.312540 3.218330 6.528858 H2O + ! H 8.508855 4.680699 6.189990 H2O + ! O 8.878250 2.025797 1.664102 H2O + ! H 9.742249 1.704975 1.922581 H2O + ! H 8.799060 2.876412 2.095861 H2O + ! O 9.160372 0.285100 6.871004 H2O + ! H 9.505360 1.161677 6.701213 H2O + ! H 9.920117 -0.219794 7.161006 H2O + ! O 4.962043 4.134437 0.173376 H2O + ! H 4.749903 4.186003 -0.758595 H2O + ! H 5.248010 5.018415 0.403676 H2O + ! O 2.802896 8.690383 2.435952 H2O + ! H 3.576065 9.078451 2.026264 H2O + ! H 2.720238 9.146974 3.273164 H2O + ! O 9.123223 3.549232 8.876721 H2O + ! H 9.085561 4.493058 9.031660 H2O + ! H 9.215391 3.166305 9.749133 H2O + ! O 1.453702 1.402538 2.358278 H2O + ! H 1.999705 2.060411 1.927796 H2O + ! H 1.824184 0.564565 2.081195 H2O + ! O 6.536550 1.146790 7.609732 H2O + ! H 7.430334 0.849764 7.438978 H2O + ! H 6.576029 1.537017 8.482885 H2O + ! O 2.766709 0.881503 9.544263 H2O + ! H 2.415851 1.576460 8.987338 H2O + ! H 2.276957 0.099537 9.289499 H2O + ! O 0.856426 2.075964 5.010625 H2O + ! H 1.160987 1.818023 4.140602 H2O + ! H 0.350256 2.874437 4.860741 H2O + ! O 6.386036 1.918950 0.242690 H2O + ! H 5.768804 2.638450 0.375264 H2O + ! H 7.221823 2.257514 0.563730 H2O + ! O 2.733023 4.452756 5.850203 H2O + ! H 3.260797 5.243390 5.962382 H2O + ! H 3.347848 3.732214 5.988196 H2O + ! O 4.600039 9.254314 6.575944 H2O + ! H 5.328688 9.073059 5.982269 H2O + ! H 5.007063 9.672150 7.334875 H2O + ! O 3.665373 6.210561 3.158420 H2O + ! H 4.566850 6.413356 3.408312 H2O + ! H 3.273115 7.061666 2.963521 H2O + ! O 3.371648 6.925594 7.476036 H2O + ! H 3.878372 7.435003 6.843607 H2O + ! H 3.884673 6.966316 8.283117 H2O + ! O 5.287920 3.270653 6.155080 H2O + ! H 5.918240 3.116802 5.451335 H2O + ! H 5.355924 2.495093 6.711958 H2O + ! O 5.225237 6.959594 9.582991 H2O + ! H 5.071858 7.687254 10.185667 H2O + ! H 6.106394 7.112302 9.241707 H2O + ! O 0.846293 5.595877 3.820630 H2O + ! H 1.637363 5.184910 4.169264 H2O + ! H 0.427645 4.908936 3.301903 H2O + ! O 9.785620 8.164617 3.657879 H2O + ! H 9.971698 7.227076 3.709104 H2O + ! H 10.647901 8.579244 3.629806 H2O + ! O 8.509982 4.430362 2.679946 H2O + ! H 8.046808 5.126383 2.213838 H2O + ! H 7.995317 4.290074 3.474723 H2O + ! O 1.337625 8.580920 8.272484 H2O + ! H 1.872601 7.864672 7.930401 H2O + ! H 0.837635 8.186808 8.987268 H2O + ! O 8.054437 9.221335 1.991376 H2O + ! H 8.314696 10.115534 2.212519 H2O + ! H 8.687134 8.667252 2.448452 H2O &END COORD + &PRINT + &ATOMIC_COORDINATES OFF + &END ATOMIC_COORDINATES + &MOLECULES OFF + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2O-32-xtb-ls-2 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END + THRESHOLD 0.000001 + &END TIMINGS ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -! TRACE -! TRACE_MAX 1000 + ! TRACE + ! TRACE_MAX 1000 &END GLOBAL diff --git a/tests/xTB/regtest-4/H2O-32-xtb-ls-3.inp b/tests/xTB/regtest-4/H2O-32-xtb-ls-3.inp index bc76a7446b..cfe6682aef 100644 --- a/tests/xTB/regtest-4/H2O-32-xtb-ls-3.inp +++ b/tests/xTB/regtest-4/H2O-32-xtb-ls-3.inp @@ -3,172 +3,173 @@ &FORCE_EVAL METHOD QS &DFT + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-6 + MATRIX_CLUSTER_TYPE MOLECULAR + MAX_SCF 20 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN OFF + REPORT_ALL_SPARSITIES ON + S_PRECONDITIONER MOLECULAR + &END LS_SCF + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} + O_SPLINE 5 + &END EWALD + &END POISSON + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS LS_SCF METHOD xTB - &xTB - DO_EWALD T - &END xTB &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION + &XTB + DO_EWALD T + &END XTB &END QS - &PRINT - &MULLIKEN OFF - &END - &END - &LS_SCF - MAX_SCF 20 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-6 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER MOLECULAR - MATRIX_CLUSTER_TYPE MOLECULAR - REPORT_ALL_SPARSITIES ON - PERFORM_MU_SCAN OFF - &END &SCF - MAX_SCF 30 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 &PRINT &RESTART OFF - &END - &END - &END - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} - O_SPLINE 5 - &END EWALD - &END POISSON + &END RESTART + &END PRINT + &END SCF &END DFT &SUBSYS - &PRINT - &MOLECULES OFF - &END - &ATOMIC_COORDINATES OFF - &END - &END - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O - O 1.251703 2.406261 7.769908 H2O - H 0.554129 2.982634 8.082024 H2O - H 1.771257 2.954779 7.182181 H2O -! O 1.596302 6.920128 0.656695 H2O -! H 2.112148 6.126321 0.798136 H2O -! H 1.776389 7.463264 1.424030 H2O -! O 2.957518 3.771868 1.877387 H2O -! H 3.754249 3.824017 1.349436 H2O -! H 3.010580 4.524142 2.466878 H2O -! O 0.228972 5.884026 6.532308 H2O -! H 0.939475 5.243834 6.571945 H2O -! H 0.515723 6.520548 5.877445 H2O -! O 9.023431 6.119654 0.092451 H2O -! H 9.852960 6.490366 0.393593 H2O -! H 8.556008 6.860063 -0.294256 H2O -! O 7.256289 8.493641 5.772041 H2O -! H 7.886607 7.941321 6.234506 H2O -! H 7.793855 9.141028 5.315813 H2O -! O 5.090422 9.467016 0.743177 H2O -! H 4.467366 9.971162 0.219851 H2O -! H 5.758685 10.102795 0.998994 H2O -! O 6.330888 7.363471 3.747750 H2O -! H 6.652693 7.917443 3.036562 H2O -! H 6.711966 7.743594 4.539279 H2O -! O 7.763819 8.349367 9.279457 H2O -! H 7.751955 8.745180 10.150905 H2O -! H 7.829208 9.092212 8.679343 H2O -! O 8.280798 3.837153 5.799282 H2O -! H 8.312540 3.218330 6.528858 H2O -! H 8.508855 4.680699 6.189990 H2O -! O 8.878250 2.025797 1.664102 H2O -! H 9.742249 1.704975 1.922581 H2O -! H 8.799060 2.876412 2.095861 H2O -! O 9.160372 0.285100 6.871004 H2O -! H 9.505360 1.161677 6.701213 H2O -! H 9.920117 -0.219794 7.161006 H2O -! O 4.962043 4.134437 0.173376 H2O -! H 4.749903 4.186003 -0.758595 H2O -! H 5.248010 5.018415 0.403676 H2O -! O 2.802896 8.690383 2.435952 H2O -! H 3.576065 9.078451 2.026264 H2O -! H 2.720238 9.146974 3.273164 H2O -! O 9.123223 3.549232 8.876721 H2O -! H 9.085561 4.493058 9.031660 H2O -! H 9.215391 3.166305 9.749133 H2O -! O 1.453702 1.402538 2.358278 H2O -! H 1.999705 2.060411 1.927796 H2O -! H 1.824184 0.564565 2.081195 H2O -! O 6.536550 1.146790 7.609732 H2O -! H 7.430334 0.849764 7.438978 H2O -! H 6.576029 1.537017 8.482885 H2O -! O 2.766709 0.881503 9.544263 H2O -! H 2.415851 1.576460 8.987338 H2O -! H 2.276957 0.099537 9.289499 H2O -! O 0.856426 2.075964 5.010625 H2O -! H 1.160987 1.818023 4.140602 H2O -! H 0.350256 2.874437 4.860741 H2O -! O 6.386036 1.918950 0.242690 H2O -! H 5.768804 2.638450 0.375264 H2O -! H 7.221823 2.257514 0.563730 H2O -! O 2.733023 4.452756 5.850203 H2O -! H 3.260797 5.243390 5.962382 H2O -! H 3.347848 3.732214 5.988196 H2O -! O 4.600039 9.254314 6.575944 H2O -! H 5.328688 9.073059 5.982269 H2O -! H 5.007063 9.672150 7.334875 H2O -! O 3.665373 6.210561 3.158420 H2O -! H 4.566850 6.413356 3.408312 H2O -! H 3.273115 7.061666 2.963521 H2O -! O 3.371648 6.925594 7.476036 H2O -! H 3.878372 7.435003 6.843607 H2O -! H 3.884673 6.966316 8.283117 H2O -! O 5.287920 3.270653 6.155080 H2O -! H 5.918240 3.116802 5.451335 H2O -! H 5.355924 2.495093 6.711958 H2O -! O 5.225237 6.959594 9.582991 H2O -! H 5.071858 7.687254 10.185667 H2O -! H 6.106394 7.112302 9.241707 H2O -! O 0.846293 5.595877 3.820630 H2O -! H 1.637363 5.184910 4.169264 H2O -! H 0.427645 4.908936 3.301903 H2O -! O 9.785620 8.164617 3.657879 H2O -! H 9.971698 7.227076 3.709104 H2O -! H 10.647901 8.579244 3.629806 H2O -! O 8.509982 4.430362 2.679946 H2O -! H 8.046808 5.126383 2.213838 H2O -! H 7.995317 4.290074 3.474723 H2O -! O 1.337625 8.580920 8.272484 H2O -! H 1.872601 7.864672 7.930401 H2O -! H 0.837635 8.186808 8.987268 H2O -! O 8.054437 9.221335 1.991376 H2O -! H 8.314696 10.115534 2.212519 H2O -! H 8.687134 8.667252 2.448452 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O + O 1.251703 2.406261 7.769908 H2O + H 0.554129 2.982634 8.082024 H2O + H 1.771257 2.954779 7.182181 H2O + ! O 1.596302 6.920128 0.656695 H2O + ! H 2.112148 6.126321 0.798136 H2O + ! H 1.776389 7.463264 1.424030 H2O + ! O 2.957518 3.771868 1.877387 H2O + ! H 3.754249 3.824017 1.349436 H2O + ! H 3.010580 4.524142 2.466878 H2O + ! O 0.228972 5.884026 6.532308 H2O + ! H 0.939475 5.243834 6.571945 H2O + ! H 0.515723 6.520548 5.877445 H2O + ! O 9.023431 6.119654 0.092451 H2O + ! H 9.852960 6.490366 0.393593 H2O + ! H 8.556008 6.860063 -0.294256 H2O + ! O 7.256289 8.493641 5.772041 H2O + ! H 7.886607 7.941321 6.234506 H2O + ! H 7.793855 9.141028 5.315813 H2O + ! O 5.090422 9.467016 0.743177 H2O + ! H 4.467366 9.971162 0.219851 H2O + ! H 5.758685 10.102795 0.998994 H2O + ! O 6.330888 7.363471 3.747750 H2O + ! H 6.652693 7.917443 3.036562 H2O + ! H 6.711966 7.743594 4.539279 H2O + ! O 7.763819 8.349367 9.279457 H2O + ! H 7.751955 8.745180 10.150905 H2O + ! H 7.829208 9.092212 8.679343 H2O + ! O 8.280798 3.837153 5.799282 H2O + ! H 8.312540 3.218330 6.528858 H2O + ! H 8.508855 4.680699 6.189990 H2O + ! O 8.878250 2.025797 1.664102 H2O + ! H 9.742249 1.704975 1.922581 H2O + ! H 8.799060 2.876412 2.095861 H2O + ! O 9.160372 0.285100 6.871004 H2O + ! H 9.505360 1.161677 6.701213 H2O + ! H 9.920117 -0.219794 7.161006 H2O + ! O 4.962043 4.134437 0.173376 H2O + ! H 4.749903 4.186003 -0.758595 H2O + ! H 5.248010 5.018415 0.403676 H2O + ! O 2.802896 8.690383 2.435952 H2O + ! H 3.576065 9.078451 2.026264 H2O + ! H 2.720238 9.146974 3.273164 H2O + ! O 9.123223 3.549232 8.876721 H2O + ! H 9.085561 4.493058 9.031660 H2O + ! H 9.215391 3.166305 9.749133 H2O + ! O 1.453702 1.402538 2.358278 H2O + ! H 1.999705 2.060411 1.927796 H2O + ! H 1.824184 0.564565 2.081195 H2O + ! O 6.536550 1.146790 7.609732 H2O + ! H 7.430334 0.849764 7.438978 H2O + ! H 6.576029 1.537017 8.482885 H2O + ! O 2.766709 0.881503 9.544263 H2O + ! H 2.415851 1.576460 8.987338 H2O + ! H 2.276957 0.099537 9.289499 H2O + ! O 0.856426 2.075964 5.010625 H2O + ! H 1.160987 1.818023 4.140602 H2O + ! H 0.350256 2.874437 4.860741 H2O + ! O 6.386036 1.918950 0.242690 H2O + ! H 5.768804 2.638450 0.375264 H2O + ! H 7.221823 2.257514 0.563730 H2O + ! O 2.733023 4.452756 5.850203 H2O + ! H 3.260797 5.243390 5.962382 H2O + ! H 3.347848 3.732214 5.988196 H2O + ! O 4.600039 9.254314 6.575944 H2O + ! H 5.328688 9.073059 5.982269 H2O + ! H 5.007063 9.672150 7.334875 H2O + ! O 3.665373 6.210561 3.158420 H2O + ! H 4.566850 6.413356 3.408312 H2O + ! H 3.273115 7.061666 2.963521 H2O + ! O 3.371648 6.925594 7.476036 H2O + ! H 3.878372 7.435003 6.843607 H2O + ! H 3.884673 6.966316 8.283117 H2O + ! O 5.287920 3.270653 6.155080 H2O + ! H 5.918240 3.116802 5.451335 H2O + ! H 5.355924 2.495093 6.711958 H2O + ! O 5.225237 6.959594 9.582991 H2O + ! H 5.071858 7.687254 10.185667 H2O + ! H 6.106394 7.112302 9.241707 H2O + ! O 0.846293 5.595877 3.820630 H2O + ! H 1.637363 5.184910 4.169264 H2O + ! H 0.427645 4.908936 3.301903 H2O + ! O 9.785620 8.164617 3.657879 H2O + ! H 9.971698 7.227076 3.709104 H2O + ! H 10.647901 8.579244 3.629806 H2O + ! O 8.509982 4.430362 2.679946 H2O + ! H 8.046808 5.126383 2.213838 H2O + ! H 7.995317 4.290074 3.474723 H2O + ! O 1.337625 8.580920 8.272484 H2O + ! H 1.872601 7.864672 7.930401 H2O + ! H 0.837635 8.186808 8.987268 H2O + ! O 8.054437 9.221335 1.991376 H2O + ! H 8.314696 10.115534 2.212519 H2O + ! H 8.687134 8.667252 2.448452 H2O &END COORD + &PRINT + &ATOMIC_COORDINATES OFF + &END ATOMIC_COORDINATES + &MOLECULES OFF + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2O-32-xtb-ls-3 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END + THRESHOLD 0.000001 + &END TIMINGS ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -! TRACE -! TRACE_MAX 1000 + ! TRACE + ! TRACE_MAX 1000 &END GLOBAL diff --git a/tests/xTB/regtest-4/H2O-32-xtb-ls-4.inp b/tests/xTB/regtest-4/H2O-32-xtb-ls-4.inp index ac6bf26027..0b4fb51953 100644 --- a/tests/xTB/regtest-4/H2O-32-xtb-ls-4.inp +++ b/tests/xTB/regtest-4/H2O-32-xtb-ls-4.inp @@ -3,172 +3,173 @@ &FORCE_EVAL METHOD QS &DFT + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-6 + MATRIX_CLUSTER_TYPE ATOMIC + MAX_SCF 20 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN OFF + REPORT_ALL_SPARSITIES ON + S_PRECONDITIONER MOLECULAR + &END LS_SCF + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} + O_SPLINE 5 + &END EWALD + &END POISSON + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS LS_SCF METHOD xTB - &xTB - DO_EWALD T - &END xTB &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION + &XTB + DO_EWALD T + &END XTB &END QS - &PRINT - &MULLIKEN OFF - &END - &END - &LS_SCF - MAX_SCF 20 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-6 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER MOLECULAR - MATRIX_CLUSTER_TYPE ATOMIC - REPORT_ALL_SPARSITIES ON - PERFORM_MU_SCAN OFF - &END &SCF - MAX_SCF 30 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 &PRINT &RESTART OFF - &END - &END - &END - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} - O_SPLINE 5 - &END EWALD - &END POISSON + &END RESTART + &END PRINT + &END SCF &END DFT &SUBSYS - &PRINT - &MOLECULES OFF - &END - &ATOMIC_COORDINATES OFF - &END - &END - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O - O 1.251703 2.406261 7.769908 H2O - H 0.554129 2.982634 8.082024 H2O - H 1.771257 2.954779 7.182181 H2O -! O 1.596302 6.920128 0.656695 H2O -! H 2.112148 6.126321 0.798136 H2O -! H 1.776389 7.463264 1.424030 H2O -! O 2.957518 3.771868 1.877387 H2O -! H 3.754249 3.824017 1.349436 H2O -! H 3.010580 4.524142 2.466878 H2O -! O 0.228972 5.884026 6.532308 H2O -! H 0.939475 5.243834 6.571945 H2O -! H 0.515723 6.520548 5.877445 H2O -! O 9.023431 6.119654 0.092451 H2O -! H 9.852960 6.490366 0.393593 H2O -! H 8.556008 6.860063 -0.294256 H2O -! O 7.256289 8.493641 5.772041 H2O -! H 7.886607 7.941321 6.234506 H2O -! H 7.793855 9.141028 5.315813 H2O -! O 5.090422 9.467016 0.743177 H2O -! H 4.467366 9.971162 0.219851 H2O -! H 5.758685 10.102795 0.998994 H2O -! O 6.330888 7.363471 3.747750 H2O -! H 6.652693 7.917443 3.036562 H2O -! H 6.711966 7.743594 4.539279 H2O -! O 7.763819 8.349367 9.279457 H2O -! H 7.751955 8.745180 10.150905 H2O -! H 7.829208 9.092212 8.679343 H2O -! O 8.280798 3.837153 5.799282 H2O -! H 8.312540 3.218330 6.528858 H2O -! H 8.508855 4.680699 6.189990 H2O -! O 8.878250 2.025797 1.664102 H2O -! H 9.742249 1.704975 1.922581 H2O -! H 8.799060 2.876412 2.095861 H2O -! O 9.160372 0.285100 6.871004 H2O -! H 9.505360 1.161677 6.701213 H2O -! H 9.920117 -0.219794 7.161006 H2O -! O 4.962043 4.134437 0.173376 H2O -! H 4.749903 4.186003 -0.758595 H2O -! H 5.248010 5.018415 0.403676 H2O -! O 2.802896 8.690383 2.435952 H2O -! H 3.576065 9.078451 2.026264 H2O -! H 2.720238 9.146974 3.273164 H2O -! O 9.123223 3.549232 8.876721 H2O -! H 9.085561 4.493058 9.031660 H2O -! H 9.215391 3.166305 9.749133 H2O -! O 1.453702 1.402538 2.358278 H2O -! H 1.999705 2.060411 1.927796 H2O -! H 1.824184 0.564565 2.081195 H2O -! O 6.536550 1.146790 7.609732 H2O -! H 7.430334 0.849764 7.438978 H2O -! H 6.576029 1.537017 8.482885 H2O -! O 2.766709 0.881503 9.544263 H2O -! H 2.415851 1.576460 8.987338 H2O -! H 2.276957 0.099537 9.289499 H2O -! O 0.856426 2.075964 5.010625 H2O -! H 1.160987 1.818023 4.140602 H2O -! H 0.350256 2.874437 4.860741 H2O -! O 6.386036 1.918950 0.242690 H2O -! H 5.768804 2.638450 0.375264 H2O -! H 7.221823 2.257514 0.563730 H2O -! O 2.733023 4.452756 5.850203 H2O -! H 3.260797 5.243390 5.962382 H2O -! H 3.347848 3.732214 5.988196 H2O -! O 4.600039 9.254314 6.575944 H2O -! H 5.328688 9.073059 5.982269 H2O -! H 5.007063 9.672150 7.334875 H2O -! O 3.665373 6.210561 3.158420 H2O -! H 4.566850 6.413356 3.408312 H2O -! H 3.273115 7.061666 2.963521 H2O -! O 3.371648 6.925594 7.476036 H2O -! H 3.878372 7.435003 6.843607 H2O -! H 3.884673 6.966316 8.283117 H2O -! O 5.287920 3.270653 6.155080 H2O -! H 5.918240 3.116802 5.451335 H2O -! H 5.355924 2.495093 6.711958 H2O -! O 5.225237 6.959594 9.582991 H2O -! H 5.071858 7.687254 10.185667 H2O -! H 6.106394 7.112302 9.241707 H2O -! O 0.846293 5.595877 3.820630 H2O -! H 1.637363 5.184910 4.169264 H2O -! H 0.427645 4.908936 3.301903 H2O -! O 9.785620 8.164617 3.657879 H2O -! H 9.971698 7.227076 3.709104 H2O -! H 10.647901 8.579244 3.629806 H2O -! O 8.509982 4.430362 2.679946 H2O -! H 8.046808 5.126383 2.213838 H2O -! H 7.995317 4.290074 3.474723 H2O -! O 1.337625 8.580920 8.272484 H2O -! H 1.872601 7.864672 7.930401 H2O -! H 0.837635 8.186808 8.987268 H2O -! O 8.054437 9.221335 1.991376 H2O -! H 8.314696 10.115534 2.212519 H2O -! H 8.687134 8.667252 2.448452 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O + O 1.251703 2.406261 7.769908 H2O + H 0.554129 2.982634 8.082024 H2O + H 1.771257 2.954779 7.182181 H2O + ! O 1.596302 6.920128 0.656695 H2O + ! H 2.112148 6.126321 0.798136 H2O + ! H 1.776389 7.463264 1.424030 H2O + ! O 2.957518 3.771868 1.877387 H2O + ! H 3.754249 3.824017 1.349436 H2O + ! H 3.010580 4.524142 2.466878 H2O + ! O 0.228972 5.884026 6.532308 H2O + ! H 0.939475 5.243834 6.571945 H2O + ! H 0.515723 6.520548 5.877445 H2O + ! O 9.023431 6.119654 0.092451 H2O + ! H 9.852960 6.490366 0.393593 H2O + ! H 8.556008 6.860063 -0.294256 H2O + ! O 7.256289 8.493641 5.772041 H2O + ! H 7.886607 7.941321 6.234506 H2O + ! H 7.793855 9.141028 5.315813 H2O + ! O 5.090422 9.467016 0.743177 H2O + ! H 4.467366 9.971162 0.219851 H2O + ! H 5.758685 10.102795 0.998994 H2O + ! O 6.330888 7.363471 3.747750 H2O + ! H 6.652693 7.917443 3.036562 H2O + ! H 6.711966 7.743594 4.539279 H2O + ! O 7.763819 8.349367 9.279457 H2O + ! H 7.751955 8.745180 10.150905 H2O + ! H 7.829208 9.092212 8.679343 H2O + ! O 8.280798 3.837153 5.799282 H2O + ! H 8.312540 3.218330 6.528858 H2O + ! H 8.508855 4.680699 6.189990 H2O + ! O 8.878250 2.025797 1.664102 H2O + ! H 9.742249 1.704975 1.922581 H2O + ! H 8.799060 2.876412 2.095861 H2O + ! O 9.160372 0.285100 6.871004 H2O + ! H 9.505360 1.161677 6.701213 H2O + ! H 9.920117 -0.219794 7.161006 H2O + ! O 4.962043 4.134437 0.173376 H2O + ! H 4.749903 4.186003 -0.758595 H2O + ! H 5.248010 5.018415 0.403676 H2O + ! O 2.802896 8.690383 2.435952 H2O + ! H 3.576065 9.078451 2.026264 H2O + ! H 2.720238 9.146974 3.273164 H2O + ! O 9.123223 3.549232 8.876721 H2O + ! H 9.085561 4.493058 9.031660 H2O + ! H 9.215391 3.166305 9.749133 H2O + ! O 1.453702 1.402538 2.358278 H2O + ! H 1.999705 2.060411 1.927796 H2O + ! H 1.824184 0.564565 2.081195 H2O + ! O 6.536550 1.146790 7.609732 H2O + ! H 7.430334 0.849764 7.438978 H2O + ! H 6.576029 1.537017 8.482885 H2O + ! O 2.766709 0.881503 9.544263 H2O + ! H 2.415851 1.576460 8.987338 H2O + ! H 2.276957 0.099537 9.289499 H2O + ! O 0.856426 2.075964 5.010625 H2O + ! H 1.160987 1.818023 4.140602 H2O + ! H 0.350256 2.874437 4.860741 H2O + ! O 6.386036 1.918950 0.242690 H2O + ! H 5.768804 2.638450 0.375264 H2O + ! H 7.221823 2.257514 0.563730 H2O + ! O 2.733023 4.452756 5.850203 H2O + ! H 3.260797 5.243390 5.962382 H2O + ! H 3.347848 3.732214 5.988196 H2O + ! O 4.600039 9.254314 6.575944 H2O + ! H 5.328688 9.073059 5.982269 H2O + ! H 5.007063 9.672150 7.334875 H2O + ! O 3.665373 6.210561 3.158420 H2O + ! H 4.566850 6.413356 3.408312 H2O + ! H 3.273115 7.061666 2.963521 H2O + ! O 3.371648 6.925594 7.476036 H2O + ! H 3.878372 7.435003 6.843607 H2O + ! H 3.884673 6.966316 8.283117 H2O + ! O 5.287920 3.270653 6.155080 H2O + ! H 5.918240 3.116802 5.451335 H2O + ! H 5.355924 2.495093 6.711958 H2O + ! O 5.225237 6.959594 9.582991 H2O + ! H 5.071858 7.687254 10.185667 H2O + ! H 6.106394 7.112302 9.241707 H2O + ! O 0.846293 5.595877 3.820630 H2O + ! H 1.637363 5.184910 4.169264 H2O + ! H 0.427645 4.908936 3.301903 H2O + ! O 9.785620 8.164617 3.657879 H2O + ! H 9.971698 7.227076 3.709104 H2O + ! H 10.647901 8.579244 3.629806 H2O + ! O 8.509982 4.430362 2.679946 H2O + ! H 8.046808 5.126383 2.213838 H2O + ! H 7.995317 4.290074 3.474723 H2O + ! O 1.337625 8.580920 8.272484 H2O + ! H 1.872601 7.864672 7.930401 H2O + ! H 0.837635 8.186808 8.987268 H2O + ! O 8.054437 9.221335 1.991376 H2O + ! H 8.314696 10.115534 2.212519 H2O + ! H 8.687134 8.667252 2.448452 H2O &END COORD + &PRINT + &ATOMIC_COORDINATES OFF + &END ATOMIC_COORDINATES + &MOLECULES OFF + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2O-32-xtb-ls-2 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END + THRESHOLD 0.000001 + &END TIMINGS ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -! TRACE -! TRACE_MAX 1000 + ! TRACE + ! TRACE_MAX 1000 &END GLOBAL diff --git a/tests/xTB/regtest-4/H2O-32-xtb-ls-5.inp b/tests/xTB/regtest-4/H2O-32-xtb-ls-5.inp index 1db554a0d3..619df7636d 100644 --- a/tests/xTB/regtest-4/H2O-32-xtb-ls-5.inp +++ b/tests/xTB/regtest-4/H2O-32-xtb-ls-5.inp @@ -3,173 +3,174 @@ &FORCE_EVAL METHOD QS &DFT + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-6 + MATRIX_CLUSTER_TYPE ATOMIC + MAX_SCF 20 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN OFF + REPORT_ALL_SPARSITIES OFF + SIGN_SQRT_ORDER 2 + S_PRECONDITIONER MOLECULAR + &END LS_SCF + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} + O_SPLINE 5 + &END EWALD + &END POISSON + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS LS_SCF METHOD xTB - &xTB - DO_EWALD T - &END xTB &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION + &XTB + DO_EWALD T + &END XTB &END QS - &PRINT - &MULLIKEN OFF - &END - &END - &LS_SCF - MAX_SCF 20 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-6 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER MOLECULAR - MATRIX_CLUSTER_TYPE ATOMIC - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - SIGN_SQRT_ORDER 2 - &END &SCF - MAX_SCF 30 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 &PRINT &RESTART OFF - &END - &END - &END - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} - O_SPLINE 5 - &END EWALD - &END POISSON + &END RESTART + &END PRINT + &END SCF &END DFT &SUBSYS - &PRINT - &MOLECULES OFF - &END - &ATOMIC_COORDINATES OFF - &END - &END - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O - O 1.251703 2.406261 7.769908 H2O - H 0.554129 2.982634 8.082024 H2O - H 1.771257 2.954779 7.182181 H2O -! O 1.596302 6.920128 0.656695 H2O -! H 2.112148 6.126321 0.798136 H2O -! H 1.776389 7.463264 1.424030 H2O -! O 2.957518 3.771868 1.877387 H2O -! H 3.754249 3.824017 1.349436 H2O -! H 3.010580 4.524142 2.466878 H2O -! O 0.228972 5.884026 6.532308 H2O -! H 0.939475 5.243834 6.571945 H2O -! H 0.515723 6.520548 5.877445 H2O -! O 9.023431 6.119654 0.092451 H2O -! H 9.852960 6.490366 0.393593 H2O -! H 8.556008 6.860063 -0.294256 H2O -! O 7.256289 8.493641 5.772041 H2O -! H 7.886607 7.941321 6.234506 H2O -! H 7.793855 9.141028 5.315813 H2O -! O 5.090422 9.467016 0.743177 H2O -! H 4.467366 9.971162 0.219851 H2O -! H 5.758685 10.102795 0.998994 H2O -! O 6.330888 7.363471 3.747750 H2O -! H 6.652693 7.917443 3.036562 H2O -! H 6.711966 7.743594 4.539279 H2O -! O 7.763819 8.349367 9.279457 H2O -! H 7.751955 8.745180 10.150905 H2O -! H 7.829208 9.092212 8.679343 H2O -! O 8.280798 3.837153 5.799282 H2O -! H 8.312540 3.218330 6.528858 H2O -! H 8.508855 4.680699 6.189990 H2O -! O 8.878250 2.025797 1.664102 H2O -! H 9.742249 1.704975 1.922581 H2O -! H 8.799060 2.876412 2.095861 H2O -! O 9.160372 0.285100 6.871004 H2O -! H 9.505360 1.161677 6.701213 H2O -! H 9.920117 -0.219794 7.161006 H2O -! O 4.962043 4.134437 0.173376 H2O -! H 4.749903 4.186003 -0.758595 H2O -! H 5.248010 5.018415 0.403676 H2O -! O 2.802896 8.690383 2.435952 H2O -! H 3.576065 9.078451 2.026264 H2O -! H 2.720238 9.146974 3.273164 H2O -! O 9.123223 3.549232 8.876721 H2O -! H 9.085561 4.493058 9.031660 H2O -! H 9.215391 3.166305 9.749133 H2O -! O 1.453702 1.402538 2.358278 H2O -! H 1.999705 2.060411 1.927796 H2O -! H 1.824184 0.564565 2.081195 H2O -! O 6.536550 1.146790 7.609732 H2O -! H 7.430334 0.849764 7.438978 H2O -! H 6.576029 1.537017 8.482885 H2O -! O 2.766709 0.881503 9.544263 H2O -! H 2.415851 1.576460 8.987338 H2O -! H 2.276957 0.099537 9.289499 H2O -! O 0.856426 2.075964 5.010625 H2O -! H 1.160987 1.818023 4.140602 H2O -! H 0.350256 2.874437 4.860741 H2O -! O 6.386036 1.918950 0.242690 H2O -! H 5.768804 2.638450 0.375264 H2O -! H 7.221823 2.257514 0.563730 H2O -! O 2.733023 4.452756 5.850203 H2O -! H 3.260797 5.243390 5.962382 H2O -! H 3.347848 3.732214 5.988196 H2O -! O 4.600039 9.254314 6.575944 H2O -! H 5.328688 9.073059 5.982269 H2O -! H 5.007063 9.672150 7.334875 H2O -! O 3.665373 6.210561 3.158420 H2O -! H 4.566850 6.413356 3.408312 H2O -! H 3.273115 7.061666 2.963521 H2O -! O 3.371648 6.925594 7.476036 H2O -! H 3.878372 7.435003 6.843607 H2O -! H 3.884673 6.966316 8.283117 H2O -! O 5.287920 3.270653 6.155080 H2O -! H 5.918240 3.116802 5.451335 H2O -! H 5.355924 2.495093 6.711958 H2O -! O 5.225237 6.959594 9.582991 H2O -! H 5.071858 7.687254 10.185667 H2O -! H 6.106394 7.112302 9.241707 H2O -! O 0.846293 5.595877 3.820630 H2O -! H 1.637363 5.184910 4.169264 H2O -! H 0.427645 4.908936 3.301903 H2O -! O 9.785620 8.164617 3.657879 H2O -! H 9.971698 7.227076 3.709104 H2O -! H 10.647901 8.579244 3.629806 H2O -! O 8.509982 4.430362 2.679946 H2O -! H 8.046808 5.126383 2.213838 H2O -! H 7.995317 4.290074 3.474723 H2O -! O 1.337625 8.580920 8.272484 H2O -! H 1.872601 7.864672 7.930401 H2O -! H 0.837635 8.186808 8.987268 H2O -! O 8.054437 9.221335 1.991376 H2O -! H 8.314696 10.115534 2.212519 H2O -! H 8.687134 8.667252 2.448452 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O + O 1.251703 2.406261 7.769908 H2O + H 0.554129 2.982634 8.082024 H2O + H 1.771257 2.954779 7.182181 H2O + ! O 1.596302 6.920128 0.656695 H2O + ! H 2.112148 6.126321 0.798136 H2O + ! H 1.776389 7.463264 1.424030 H2O + ! O 2.957518 3.771868 1.877387 H2O + ! H 3.754249 3.824017 1.349436 H2O + ! H 3.010580 4.524142 2.466878 H2O + ! O 0.228972 5.884026 6.532308 H2O + ! H 0.939475 5.243834 6.571945 H2O + ! H 0.515723 6.520548 5.877445 H2O + ! O 9.023431 6.119654 0.092451 H2O + ! H 9.852960 6.490366 0.393593 H2O + ! H 8.556008 6.860063 -0.294256 H2O + ! O 7.256289 8.493641 5.772041 H2O + ! H 7.886607 7.941321 6.234506 H2O + ! H 7.793855 9.141028 5.315813 H2O + ! O 5.090422 9.467016 0.743177 H2O + ! H 4.467366 9.971162 0.219851 H2O + ! H 5.758685 10.102795 0.998994 H2O + ! O 6.330888 7.363471 3.747750 H2O + ! H 6.652693 7.917443 3.036562 H2O + ! H 6.711966 7.743594 4.539279 H2O + ! O 7.763819 8.349367 9.279457 H2O + ! H 7.751955 8.745180 10.150905 H2O + ! H 7.829208 9.092212 8.679343 H2O + ! O 8.280798 3.837153 5.799282 H2O + ! H 8.312540 3.218330 6.528858 H2O + ! H 8.508855 4.680699 6.189990 H2O + ! O 8.878250 2.025797 1.664102 H2O + ! H 9.742249 1.704975 1.922581 H2O + ! H 8.799060 2.876412 2.095861 H2O + ! O 9.160372 0.285100 6.871004 H2O + ! H 9.505360 1.161677 6.701213 H2O + ! H 9.920117 -0.219794 7.161006 H2O + ! O 4.962043 4.134437 0.173376 H2O + ! H 4.749903 4.186003 -0.758595 H2O + ! H 5.248010 5.018415 0.403676 H2O + ! O 2.802896 8.690383 2.435952 H2O + ! H 3.576065 9.078451 2.026264 H2O + ! H 2.720238 9.146974 3.273164 H2O + ! O 9.123223 3.549232 8.876721 H2O + ! H 9.085561 4.493058 9.031660 H2O + ! H 9.215391 3.166305 9.749133 H2O + ! O 1.453702 1.402538 2.358278 H2O + ! H 1.999705 2.060411 1.927796 H2O + ! H 1.824184 0.564565 2.081195 H2O + ! O 6.536550 1.146790 7.609732 H2O + ! H 7.430334 0.849764 7.438978 H2O + ! H 6.576029 1.537017 8.482885 H2O + ! O 2.766709 0.881503 9.544263 H2O + ! H 2.415851 1.576460 8.987338 H2O + ! H 2.276957 0.099537 9.289499 H2O + ! O 0.856426 2.075964 5.010625 H2O + ! H 1.160987 1.818023 4.140602 H2O + ! H 0.350256 2.874437 4.860741 H2O + ! O 6.386036 1.918950 0.242690 H2O + ! H 5.768804 2.638450 0.375264 H2O + ! H 7.221823 2.257514 0.563730 H2O + ! O 2.733023 4.452756 5.850203 H2O + ! H 3.260797 5.243390 5.962382 H2O + ! H 3.347848 3.732214 5.988196 H2O + ! O 4.600039 9.254314 6.575944 H2O + ! H 5.328688 9.073059 5.982269 H2O + ! H 5.007063 9.672150 7.334875 H2O + ! O 3.665373 6.210561 3.158420 H2O + ! H 4.566850 6.413356 3.408312 H2O + ! H 3.273115 7.061666 2.963521 H2O + ! O 3.371648 6.925594 7.476036 H2O + ! H 3.878372 7.435003 6.843607 H2O + ! H 3.884673 6.966316 8.283117 H2O + ! O 5.287920 3.270653 6.155080 H2O + ! H 5.918240 3.116802 5.451335 H2O + ! H 5.355924 2.495093 6.711958 H2O + ! O 5.225237 6.959594 9.582991 H2O + ! H 5.071858 7.687254 10.185667 H2O + ! H 6.106394 7.112302 9.241707 H2O + ! O 0.846293 5.595877 3.820630 H2O + ! H 1.637363 5.184910 4.169264 H2O + ! H 0.427645 4.908936 3.301903 H2O + ! O 9.785620 8.164617 3.657879 H2O + ! H 9.971698 7.227076 3.709104 H2O + ! H 10.647901 8.579244 3.629806 H2O + ! O 8.509982 4.430362 2.679946 H2O + ! H 8.046808 5.126383 2.213838 H2O + ! H 7.995317 4.290074 3.474723 H2O + ! O 1.337625 8.580920 8.272484 H2O + ! H 1.872601 7.864672 7.930401 H2O + ! H 0.837635 8.186808 8.987268 H2O + ! O 8.054437 9.221335 1.991376 H2O + ! H 8.314696 10.115534 2.212519 H2O + ! H 8.687134 8.667252 2.448452 H2O &END COORD + &PRINT + &ATOMIC_COORDINATES OFF + &END ATOMIC_COORDINATES + &MOLECULES OFF + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2O-32-xtb-ls-2 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END + THRESHOLD 0.000001 + &END TIMINGS ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -! TRACE -! TRACE_MAX 1000 + ! TRACE + ! TRACE_MAX 1000 &END GLOBAL diff --git a/tests/xTB/regtest-4/H2O-32-xtb-ls-6.inp b/tests/xTB/regtest-4/H2O-32-xtb-ls-6.inp index ef010c6561..eb6f2a27ae 100644 --- a/tests/xTB/regtest-4/H2O-32-xtb-ls-6.inp +++ b/tests/xTB/regtest-4/H2O-32-xtb-ls-6.inp @@ -3,173 +3,174 @@ &FORCE_EVAL METHOD QS &DFT + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-6 + MATRIX_CLUSTER_TYPE ATOMIC + MAX_SCF 20 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN OFF + REPORT_ALL_SPARSITIES OFF + SIGN_SQRT_ORDER 3 + S_PRECONDITIONER MOLECULAR + &END LS_SCF + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} + O_SPLINE 5 + &END EWALD + &END POISSON + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS LS_SCF METHOD xTB - &xTB - DO_EWALD T - &END xTB &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION + &XTB + DO_EWALD T + &END XTB &END QS - &PRINT - &MULLIKEN OFF - &END - &END - &LS_SCF - MAX_SCF 20 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-6 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER MOLECULAR - MATRIX_CLUSTER_TYPE ATOMIC - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - SIGN_SQRT_ORDER 3 - &END &SCF - MAX_SCF 30 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 &PRINT &RESTART OFF - &END - &END - &END - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} - O_SPLINE 5 - &END EWALD - &END POISSON + &END RESTART + &END PRINT + &END SCF &END DFT &SUBSYS - &PRINT - &MOLECULES OFF - &END - &ATOMIC_COORDINATES OFF - &END - &END - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O - O 1.251703 2.406261 7.769908 H2O - H 0.554129 2.982634 8.082024 H2O - H 1.771257 2.954779 7.182181 H2O -! O 1.596302 6.920128 0.656695 H2O -! H 2.112148 6.126321 0.798136 H2O -! H 1.776389 7.463264 1.424030 H2O -! O 2.957518 3.771868 1.877387 H2O -! H 3.754249 3.824017 1.349436 H2O -! H 3.010580 4.524142 2.466878 H2O -! O 0.228972 5.884026 6.532308 H2O -! H 0.939475 5.243834 6.571945 H2O -! H 0.515723 6.520548 5.877445 H2O -! O 9.023431 6.119654 0.092451 H2O -! H 9.852960 6.490366 0.393593 H2O -! H 8.556008 6.860063 -0.294256 H2O -! O 7.256289 8.493641 5.772041 H2O -! H 7.886607 7.941321 6.234506 H2O -! H 7.793855 9.141028 5.315813 H2O -! O 5.090422 9.467016 0.743177 H2O -! H 4.467366 9.971162 0.219851 H2O -! H 5.758685 10.102795 0.998994 H2O -! O 6.330888 7.363471 3.747750 H2O -! H 6.652693 7.917443 3.036562 H2O -! H 6.711966 7.743594 4.539279 H2O -! O 7.763819 8.349367 9.279457 H2O -! H 7.751955 8.745180 10.150905 H2O -! H 7.829208 9.092212 8.679343 H2O -! O 8.280798 3.837153 5.799282 H2O -! H 8.312540 3.218330 6.528858 H2O -! H 8.508855 4.680699 6.189990 H2O -! O 8.878250 2.025797 1.664102 H2O -! H 9.742249 1.704975 1.922581 H2O -! H 8.799060 2.876412 2.095861 H2O -! O 9.160372 0.285100 6.871004 H2O -! H 9.505360 1.161677 6.701213 H2O -! H 9.920117 -0.219794 7.161006 H2O -! O 4.962043 4.134437 0.173376 H2O -! H 4.749903 4.186003 -0.758595 H2O -! H 5.248010 5.018415 0.403676 H2O -! O 2.802896 8.690383 2.435952 H2O -! H 3.576065 9.078451 2.026264 H2O -! H 2.720238 9.146974 3.273164 H2O -! O 9.123223 3.549232 8.876721 H2O -! H 9.085561 4.493058 9.031660 H2O -! H 9.215391 3.166305 9.749133 H2O -! O 1.453702 1.402538 2.358278 H2O -! H 1.999705 2.060411 1.927796 H2O -! H 1.824184 0.564565 2.081195 H2O -! O 6.536550 1.146790 7.609732 H2O -! H 7.430334 0.849764 7.438978 H2O -! H 6.576029 1.537017 8.482885 H2O -! O 2.766709 0.881503 9.544263 H2O -! H 2.415851 1.576460 8.987338 H2O -! H 2.276957 0.099537 9.289499 H2O -! O 0.856426 2.075964 5.010625 H2O -! H 1.160987 1.818023 4.140602 H2O -! H 0.350256 2.874437 4.860741 H2O -! O 6.386036 1.918950 0.242690 H2O -! H 5.768804 2.638450 0.375264 H2O -! H 7.221823 2.257514 0.563730 H2O -! O 2.733023 4.452756 5.850203 H2O -! H 3.260797 5.243390 5.962382 H2O -! H 3.347848 3.732214 5.988196 H2O -! O 4.600039 9.254314 6.575944 H2O -! H 5.328688 9.073059 5.982269 H2O -! H 5.007063 9.672150 7.334875 H2O -! O 3.665373 6.210561 3.158420 H2O -! H 4.566850 6.413356 3.408312 H2O -! H 3.273115 7.061666 2.963521 H2O -! O 3.371648 6.925594 7.476036 H2O -! H 3.878372 7.435003 6.843607 H2O -! H 3.884673 6.966316 8.283117 H2O -! O 5.287920 3.270653 6.155080 H2O -! H 5.918240 3.116802 5.451335 H2O -! H 5.355924 2.495093 6.711958 H2O -! O 5.225237 6.959594 9.582991 H2O -! H 5.071858 7.687254 10.185667 H2O -! H 6.106394 7.112302 9.241707 H2O -! O 0.846293 5.595877 3.820630 H2O -! H 1.637363 5.184910 4.169264 H2O -! H 0.427645 4.908936 3.301903 H2O -! O 9.785620 8.164617 3.657879 H2O -! H 9.971698 7.227076 3.709104 H2O -! H 10.647901 8.579244 3.629806 H2O -! O 8.509982 4.430362 2.679946 H2O -! H 8.046808 5.126383 2.213838 H2O -! H 7.995317 4.290074 3.474723 H2O -! O 1.337625 8.580920 8.272484 H2O -! H 1.872601 7.864672 7.930401 H2O -! H 0.837635 8.186808 8.987268 H2O -! O 8.054437 9.221335 1.991376 H2O -! H 8.314696 10.115534 2.212519 H2O -! H 8.687134 8.667252 2.448452 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O + O 1.251703 2.406261 7.769908 H2O + H 0.554129 2.982634 8.082024 H2O + H 1.771257 2.954779 7.182181 H2O + ! O 1.596302 6.920128 0.656695 H2O + ! H 2.112148 6.126321 0.798136 H2O + ! H 1.776389 7.463264 1.424030 H2O + ! O 2.957518 3.771868 1.877387 H2O + ! H 3.754249 3.824017 1.349436 H2O + ! H 3.010580 4.524142 2.466878 H2O + ! O 0.228972 5.884026 6.532308 H2O + ! H 0.939475 5.243834 6.571945 H2O + ! H 0.515723 6.520548 5.877445 H2O + ! O 9.023431 6.119654 0.092451 H2O + ! H 9.852960 6.490366 0.393593 H2O + ! H 8.556008 6.860063 -0.294256 H2O + ! O 7.256289 8.493641 5.772041 H2O + ! H 7.886607 7.941321 6.234506 H2O + ! H 7.793855 9.141028 5.315813 H2O + ! O 5.090422 9.467016 0.743177 H2O + ! H 4.467366 9.971162 0.219851 H2O + ! H 5.758685 10.102795 0.998994 H2O + ! O 6.330888 7.363471 3.747750 H2O + ! H 6.652693 7.917443 3.036562 H2O + ! H 6.711966 7.743594 4.539279 H2O + ! O 7.763819 8.349367 9.279457 H2O + ! H 7.751955 8.745180 10.150905 H2O + ! H 7.829208 9.092212 8.679343 H2O + ! O 8.280798 3.837153 5.799282 H2O + ! H 8.312540 3.218330 6.528858 H2O + ! H 8.508855 4.680699 6.189990 H2O + ! O 8.878250 2.025797 1.664102 H2O + ! H 9.742249 1.704975 1.922581 H2O + ! H 8.799060 2.876412 2.095861 H2O + ! O 9.160372 0.285100 6.871004 H2O + ! H 9.505360 1.161677 6.701213 H2O + ! H 9.920117 -0.219794 7.161006 H2O + ! O 4.962043 4.134437 0.173376 H2O + ! H 4.749903 4.186003 -0.758595 H2O + ! H 5.248010 5.018415 0.403676 H2O + ! O 2.802896 8.690383 2.435952 H2O + ! H 3.576065 9.078451 2.026264 H2O + ! H 2.720238 9.146974 3.273164 H2O + ! O 9.123223 3.549232 8.876721 H2O + ! H 9.085561 4.493058 9.031660 H2O + ! H 9.215391 3.166305 9.749133 H2O + ! O 1.453702 1.402538 2.358278 H2O + ! H 1.999705 2.060411 1.927796 H2O + ! H 1.824184 0.564565 2.081195 H2O + ! O 6.536550 1.146790 7.609732 H2O + ! H 7.430334 0.849764 7.438978 H2O + ! H 6.576029 1.537017 8.482885 H2O + ! O 2.766709 0.881503 9.544263 H2O + ! H 2.415851 1.576460 8.987338 H2O + ! H 2.276957 0.099537 9.289499 H2O + ! O 0.856426 2.075964 5.010625 H2O + ! H 1.160987 1.818023 4.140602 H2O + ! H 0.350256 2.874437 4.860741 H2O + ! O 6.386036 1.918950 0.242690 H2O + ! H 5.768804 2.638450 0.375264 H2O + ! H 7.221823 2.257514 0.563730 H2O + ! O 2.733023 4.452756 5.850203 H2O + ! H 3.260797 5.243390 5.962382 H2O + ! H 3.347848 3.732214 5.988196 H2O + ! O 4.600039 9.254314 6.575944 H2O + ! H 5.328688 9.073059 5.982269 H2O + ! H 5.007063 9.672150 7.334875 H2O + ! O 3.665373 6.210561 3.158420 H2O + ! H 4.566850 6.413356 3.408312 H2O + ! H 3.273115 7.061666 2.963521 H2O + ! O 3.371648 6.925594 7.476036 H2O + ! H 3.878372 7.435003 6.843607 H2O + ! H 3.884673 6.966316 8.283117 H2O + ! O 5.287920 3.270653 6.155080 H2O + ! H 5.918240 3.116802 5.451335 H2O + ! H 5.355924 2.495093 6.711958 H2O + ! O 5.225237 6.959594 9.582991 H2O + ! H 5.071858 7.687254 10.185667 H2O + ! H 6.106394 7.112302 9.241707 H2O + ! O 0.846293 5.595877 3.820630 H2O + ! H 1.637363 5.184910 4.169264 H2O + ! H 0.427645 4.908936 3.301903 H2O + ! O 9.785620 8.164617 3.657879 H2O + ! H 9.971698 7.227076 3.709104 H2O + ! H 10.647901 8.579244 3.629806 H2O + ! O 8.509982 4.430362 2.679946 H2O + ! H 8.046808 5.126383 2.213838 H2O + ! H 7.995317 4.290074 3.474723 H2O + ! O 1.337625 8.580920 8.272484 H2O + ! H 1.872601 7.864672 7.930401 H2O + ! H 0.837635 8.186808 8.987268 H2O + ! O 8.054437 9.221335 1.991376 H2O + ! H 8.314696 10.115534 2.212519 H2O + ! H 8.687134 8.667252 2.448452 H2O &END COORD + &PRINT + &ATOMIC_COORDINATES OFF + &END ATOMIC_COORDINATES + &MOLECULES OFF + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2O-32-xtb-ls-2 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END + THRESHOLD 0.000001 + &END TIMINGS ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -! TRACE -! TRACE_MAX 1000 + ! TRACE + ! TRACE_MAX 1000 &END GLOBAL diff --git a/tests/xTB/regtest-4/H2O-32-xtb-ls-7.inp b/tests/xTB/regtest-4/H2O-32-xtb-ls-7.inp index b06623b86b..15210eba7c 100644 --- a/tests/xTB/regtest-4/H2O-32-xtb-ls-7.inp +++ b/tests/xTB/regtest-4/H2O-32-xtb-ls-7.inp @@ -3,173 +3,174 @@ &FORCE_EVAL METHOD QS &DFT + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-6 + MATRIX_CLUSTER_TYPE ATOMIC + MAX_SCF 20 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN OFF + REPORT_ALL_SPARSITIES OFF + SIGN_SQRT_ORDER 4 + S_PRECONDITIONER MOLECULAR + &END LS_SCF + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} + O_SPLINE 5 + &END EWALD + &END POISSON + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS LS_SCF METHOD xTB - &xTB - DO_EWALD T - &END xTB &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION + &XTB + DO_EWALD T + &END XTB &END QS - &PRINT - &MULLIKEN OFF - &END - &END - &LS_SCF - MAX_SCF 20 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-6 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER MOLECULAR - MATRIX_CLUSTER_TYPE ATOMIC - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - SIGN_SQRT_ORDER 4 - &END &SCF - MAX_SCF 30 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 &PRINT &RESTART OFF - &END - &END - &END - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} - O_SPLINE 5 - &END EWALD - &END POISSON + &END RESTART + &END PRINT + &END SCF &END DFT &SUBSYS - &PRINT - &MOLECULES OFF - &END - &ATOMIC_COORDINATES OFF - &END - &END - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O - O 1.251703 2.406261 7.769908 H2O - H 0.554129 2.982634 8.082024 H2O - H 1.771257 2.954779 7.182181 H2O -! O 1.596302 6.920128 0.656695 H2O -! H 2.112148 6.126321 0.798136 H2O -! H 1.776389 7.463264 1.424030 H2O -! O 2.957518 3.771868 1.877387 H2O -! H 3.754249 3.824017 1.349436 H2O -! H 3.010580 4.524142 2.466878 H2O -! O 0.228972 5.884026 6.532308 H2O -! H 0.939475 5.243834 6.571945 H2O -! H 0.515723 6.520548 5.877445 H2O -! O 9.023431 6.119654 0.092451 H2O -! H 9.852960 6.490366 0.393593 H2O -! H 8.556008 6.860063 -0.294256 H2O -! O 7.256289 8.493641 5.772041 H2O -! H 7.886607 7.941321 6.234506 H2O -! H 7.793855 9.141028 5.315813 H2O -! O 5.090422 9.467016 0.743177 H2O -! H 4.467366 9.971162 0.219851 H2O -! H 5.758685 10.102795 0.998994 H2O -! O 6.330888 7.363471 3.747750 H2O -! H 6.652693 7.917443 3.036562 H2O -! H 6.711966 7.743594 4.539279 H2O -! O 7.763819 8.349367 9.279457 H2O -! H 7.751955 8.745180 10.150905 H2O -! H 7.829208 9.092212 8.679343 H2O -! O 8.280798 3.837153 5.799282 H2O -! H 8.312540 3.218330 6.528858 H2O -! H 8.508855 4.680699 6.189990 H2O -! O 8.878250 2.025797 1.664102 H2O -! H 9.742249 1.704975 1.922581 H2O -! H 8.799060 2.876412 2.095861 H2O -! O 9.160372 0.285100 6.871004 H2O -! H 9.505360 1.161677 6.701213 H2O -! H 9.920117 -0.219794 7.161006 H2O -! O 4.962043 4.134437 0.173376 H2O -! H 4.749903 4.186003 -0.758595 H2O -! H 5.248010 5.018415 0.403676 H2O -! O 2.802896 8.690383 2.435952 H2O -! H 3.576065 9.078451 2.026264 H2O -! H 2.720238 9.146974 3.273164 H2O -! O 9.123223 3.549232 8.876721 H2O -! H 9.085561 4.493058 9.031660 H2O -! H 9.215391 3.166305 9.749133 H2O -! O 1.453702 1.402538 2.358278 H2O -! H 1.999705 2.060411 1.927796 H2O -! H 1.824184 0.564565 2.081195 H2O -! O 6.536550 1.146790 7.609732 H2O -! H 7.430334 0.849764 7.438978 H2O -! H 6.576029 1.537017 8.482885 H2O -! O 2.766709 0.881503 9.544263 H2O -! H 2.415851 1.576460 8.987338 H2O -! H 2.276957 0.099537 9.289499 H2O -! O 0.856426 2.075964 5.010625 H2O -! H 1.160987 1.818023 4.140602 H2O -! H 0.350256 2.874437 4.860741 H2O -! O 6.386036 1.918950 0.242690 H2O -! H 5.768804 2.638450 0.375264 H2O -! H 7.221823 2.257514 0.563730 H2O -! O 2.733023 4.452756 5.850203 H2O -! H 3.260797 5.243390 5.962382 H2O -! H 3.347848 3.732214 5.988196 H2O -! O 4.600039 9.254314 6.575944 H2O -! H 5.328688 9.073059 5.982269 H2O -! H 5.007063 9.672150 7.334875 H2O -! O 3.665373 6.210561 3.158420 H2O -! H 4.566850 6.413356 3.408312 H2O -! H 3.273115 7.061666 2.963521 H2O -! O 3.371648 6.925594 7.476036 H2O -! H 3.878372 7.435003 6.843607 H2O -! H 3.884673 6.966316 8.283117 H2O -! O 5.287920 3.270653 6.155080 H2O -! H 5.918240 3.116802 5.451335 H2O -! H 5.355924 2.495093 6.711958 H2O -! O 5.225237 6.959594 9.582991 H2O -! H 5.071858 7.687254 10.185667 H2O -! H 6.106394 7.112302 9.241707 H2O -! O 0.846293 5.595877 3.820630 H2O -! H 1.637363 5.184910 4.169264 H2O -! H 0.427645 4.908936 3.301903 H2O -! O 9.785620 8.164617 3.657879 H2O -! H 9.971698 7.227076 3.709104 H2O -! H 10.647901 8.579244 3.629806 H2O -! O 8.509982 4.430362 2.679946 H2O -! H 8.046808 5.126383 2.213838 H2O -! H 7.995317 4.290074 3.474723 H2O -! O 1.337625 8.580920 8.272484 H2O -! H 1.872601 7.864672 7.930401 H2O -! H 0.837635 8.186808 8.987268 H2O -! O 8.054437 9.221335 1.991376 H2O -! H 8.314696 10.115534 2.212519 H2O -! H 8.687134 8.667252 2.448452 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O + O 1.251703 2.406261 7.769908 H2O + H 0.554129 2.982634 8.082024 H2O + H 1.771257 2.954779 7.182181 H2O + ! O 1.596302 6.920128 0.656695 H2O + ! H 2.112148 6.126321 0.798136 H2O + ! H 1.776389 7.463264 1.424030 H2O + ! O 2.957518 3.771868 1.877387 H2O + ! H 3.754249 3.824017 1.349436 H2O + ! H 3.010580 4.524142 2.466878 H2O + ! O 0.228972 5.884026 6.532308 H2O + ! H 0.939475 5.243834 6.571945 H2O + ! H 0.515723 6.520548 5.877445 H2O + ! O 9.023431 6.119654 0.092451 H2O + ! H 9.852960 6.490366 0.393593 H2O + ! H 8.556008 6.860063 -0.294256 H2O + ! O 7.256289 8.493641 5.772041 H2O + ! H 7.886607 7.941321 6.234506 H2O + ! H 7.793855 9.141028 5.315813 H2O + ! O 5.090422 9.467016 0.743177 H2O + ! H 4.467366 9.971162 0.219851 H2O + ! H 5.758685 10.102795 0.998994 H2O + ! O 6.330888 7.363471 3.747750 H2O + ! H 6.652693 7.917443 3.036562 H2O + ! H 6.711966 7.743594 4.539279 H2O + ! O 7.763819 8.349367 9.279457 H2O + ! H 7.751955 8.745180 10.150905 H2O + ! H 7.829208 9.092212 8.679343 H2O + ! O 8.280798 3.837153 5.799282 H2O + ! H 8.312540 3.218330 6.528858 H2O + ! H 8.508855 4.680699 6.189990 H2O + ! O 8.878250 2.025797 1.664102 H2O + ! H 9.742249 1.704975 1.922581 H2O + ! H 8.799060 2.876412 2.095861 H2O + ! O 9.160372 0.285100 6.871004 H2O + ! H 9.505360 1.161677 6.701213 H2O + ! H 9.920117 -0.219794 7.161006 H2O + ! O 4.962043 4.134437 0.173376 H2O + ! H 4.749903 4.186003 -0.758595 H2O + ! H 5.248010 5.018415 0.403676 H2O + ! O 2.802896 8.690383 2.435952 H2O + ! H 3.576065 9.078451 2.026264 H2O + ! H 2.720238 9.146974 3.273164 H2O + ! O 9.123223 3.549232 8.876721 H2O + ! H 9.085561 4.493058 9.031660 H2O + ! H 9.215391 3.166305 9.749133 H2O + ! O 1.453702 1.402538 2.358278 H2O + ! H 1.999705 2.060411 1.927796 H2O + ! H 1.824184 0.564565 2.081195 H2O + ! O 6.536550 1.146790 7.609732 H2O + ! H 7.430334 0.849764 7.438978 H2O + ! H 6.576029 1.537017 8.482885 H2O + ! O 2.766709 0.881503 9.544263 H2O + ! H 2.415851 1.576460 8.987338 H2O + ! H 2.276957 0.099537 9.289499 H2O + ! O 0.856426 2.075964 5.010625 H2O + ! H 1.160987 1.818023 4.140602 H2O + ! H 0.350256 2.874437 4.860741 H2O + ! O 6.386036 1.918950 0.242690 H2O + ! H 5.768804 2.638450 0.375264 H2O + ! H 7.221823 2.257514 0.563730 H2O + ! O 2.733023 4.452756 5.850203 H2O + ! H 3.260797 5.243390 5.962382 H2O + ! H 3.347848 3.732214 5.988196 H2O + ! O 4.600039 9.254314 6.575944 H2O + ! H 5.328688 9.073059 5.982269 H2O + ! H 5.007063 9.672150 7.334875 H2O + ! O 3.665373 6.210561 3.158420 H2O + ! H 4.566850 6.413356 3.408312 H2O + ! H 3.273115 7.061666 2.963521 H2O + ! O 3.371648 6.925594 7.476036 H2O + ! H 3.878372 7.435003 6.843607 H2O + ! H 3.884673 6.966316 8.283117 H2O + ! O 5.287920 3.270653 6.155080 H2O + ! H 5.918240 3.116802 5.451335 H2O + ! H 5.355924 2.495093 6.711958 H2O + ! O 5.225237 6.959594 9.582991 H2O + ! H 5.071858 7.687254 10.185667 H2O + ! H 6.106394 7.112302 9.241707 H2O + ! O 0.846293 5.595877 3.820630 H2O + ! H 1.637363 5.184910 4.169264 H2O + ! H 0.427645 4.908936 3.301903 H2O + ! O 9.785620 8.164617 3.657879 H2O + ! H 9.971698 7.227076 3.709104 H2O + ! H 10.647901 8.579244 3.629806 H2O + ! O 8.509982 4.430362 2.679946 H2O + ! H 8.046808 5.126383 2.213838 H2O + ! H 7.995317 4.290074 3.474723 H2O + ! O 1.337625 8.580920 8.272484 H2O + ! H 1.872601 7.864672 7.930401 H2O + ! H 0.837635 8.186808 8.987268 H2O + ! O 8.054437 9.221335 1.991376 H2O + ! H 8.314696 10.115534 2.212519 H2O + ! H 8.687134 8.667252 2.448452 H2O &END COORD + &PRINT + &ATOMIC_COORDINATES OFF + &END ATOMIC_COORDINATES + &MOLECULES OFF + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2O-32-xtb-ls-2 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END + THRESHOLD 0.000001 + &END TIMINGS ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -! TRACE -! TRACE_MAX 1000 + ! TRACE + ! TRACE_MAX 1000 &END GLOBAL diff --git a/tests/xTB/regtest-4/H2O-32-xtb-ls-8.inp b/tests/xTB/regtest-4/H2O-32-xtb-ls-8.inp index 2fdca533c0..65567cd5e5 100644 --- a/tests/xTB/regtest-4/H2O-32-xtb-ls-8.inp +++ b/tests/xTB/regtest-4/H2O-32-xtb-ls-8.inp @@ -3,173 +3,174 @@ &FORCE_EVAL METHOD QS &DFT + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-6 + MATRIX_CLUSTER_TYPE ATOMIC + MAX_SCF 20 + MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN OFF + REPORT_ALL_SPARSITIES OFF + SIGN_SQRT_ORDER 5 + S_PRECONDITIONER MOLECULAR + &END LS_SCF + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} + O_SPLINE 5 + &END EWALD + &END POISSON + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS LS_SCF METHOD xTB - &xTB - DO_EWALD T - &END xTB &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION + &XTB + DO_EWALD T + &END XTB &END QS - &PRINT - &MULLIKEN OFF - &END - &END - &LS_SCF - MAX_SCF 20 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-6 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER MOLECULAR - MATRIX_CLUSTER_TYPE ATOMIC - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - SIGN_SQRT_ORDER 5 - &END &SCF - MAX_SCF 30 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 &PRINT &RESTART OFF - &END - &END - &END - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} - O_SPLINE 5 - &END EWALD - &END POISSON + &END RESTART + &END PRINT + &END SCF &END DFT &SUBSYS - &PRINT - &MOLECULES OFF - &END - &ATOMIC_COORDINATES OFF - &END - &END - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O - O 1.251703 2.406261 7.769908 H2O - H 0.554129 2.982634 8.082024 H2O - H 1.771257 2.954779 7.182181 H2O -! O 1.596302 6.920128 0.656695 H2O -! H 2.112148 6.126321 0.798136 H2O -! H 1.776389 7.463264 1.424030 H2O -! O 2.957518 3.771868 1.877387 H2O -! H 3.754249 3.824017 1.349436 H2O -! H 3.010580 4.524142 2.466878 H2O -! O 0.228972 5.884026 6.532308 H2O -! H 0.939475 5.243834 6.571945 H2O -! H 0.515723 6.520548 5.877445 H2O -! O 9.023431 6.119654 0.092451 H2O -! H 9.852960 6.490366 0.393593 H2O -! H 8.556008 6.860063 -0.294256 H2O -! O 7.256289 8.493641 5.772041 H2O -! H 7.886607 7.941321 6.234506 H2O -! H 7.793855 9.141028 5.315813 H2O -! O 5.090422 9.467016 0.743177 H2O -! H 4.467366 9.971162 0.219851 H2O -! H 5.758685 10.102795 0.998994 H2O -! O 6.330888 7.363471 3.747750 H2O -! H 6.652693 7.917443 3.036562 H2O -! H 6.711966 7.743594 4.539279 H2O -! O 7.763819 8.349367 9.279457 H2O -! H 7.751955 8.745180 10.150905 H2O -! H 7.829208 9.092212 8.679343 H2O -! O 8.280798 3.837153 5.799282 H2O -! H 8.312540 3.218330 6.528858 H2O -! H 8.508855 4.680699 6.189990 H2O -! O 8.878250 2.025797 1.664102 H2O -! H 9.742249 1.704975 1.922581 H2O -! H 8.799060 2.876412 2.095861 H2O -! O 9.160372 0.285100 6.871004 H2O -! H 9.505360 1.161677 6.701213 H2O -! H 9.920117 -0.219794 7.161006 H2O -! O 4.962043 4.134437 0.173376 H2O -! H 4.749903 4.186003 -0.758595 H2O -! H 5.248010 5.018415 0.403676 H2O -! O 2.802896 8.690383 2.435952 H2O -! H 3.576065 9.078451 2.026264 H2O -! H 2.720238 9.146974 3.273164 H2O -! O 9.123223 3.549232 8.876721 H2O -! H 9.085561 4.493058 9.031660 H2O -! H 9.215391 3.166305 9.749133 H2O -! O 1.453702 1.402538 2.358278 H2O -! H 1.999705 2.060411 1.927796 H2O -! H 1.824184 0.564565 2.081195 H2O -! O 6.536550 1.146790 7.609732 H2O -! H 7.430334 0.849764 7.438978 H2O -! H 6.576029 1.537017 8.482885 H2O -! O 2.766709 0.881503 9.544263 H2O -! H 2.415851 1.576460 8.987338 H2O -! H 2.276957 0.099537 9.289499 H2O -! O 0.856426 2.075964 5.010625 H2O -! H 1.160987 1.818023 4.140602 H2O -! H 0.350256 2.874437 4.860741 H2O -! O 6.386036 1.918950 0.242690 H2O -! H 5.768804 2.638450 0.375264 H2O -! H 7.221823 2.257514 0.563730 H2O -! O 2.733023 4.452756 5.850203 H2O -! H 3.260797 5.243390 5.962382 H2O -! H 3.347848 3.732214 5.988196 H2O -! O 4.600039 9.254314 6.575944 H2O -! H 5.328688 9.073059 5.982269 H2O -! H 5.007063 9.672150 7.334875 H2O -! O 3.665373 6.210561 3.158420 H2O -! H 4.566850 6.413356 3.408312 H2O -! H 3.273115 7.061666 2.963521 H2O -! O 3.371648 6.925594 7.476036 H2O -! H 3.878372 7.435003 6.843607 H2O -! H 3.884673 6.966316 8.283117 H2O -! O 5.287920 3.270653 6.155080 H2O -! H 5.918240 3.116802 5.451335 H2O -! H 5.355924 2.495093 6.711958 H2O -! O 5.225237 6.959594 9.582991 H2O -! H 5.071858 7.687254 10.185667 H2O -! H 6.106394 7.112302 9.241707 H2O -! O 0.846293 5.595877 3.820630 H2O -! H 1.637363 5.184910 4.169264 H2O -! H 0.427645 4.908936 3.301903 H2O -! O 9.785620 8.164617 3.657879 H2O -! H 9.971698 7.227076 3.709104 H2O -! H 10.647901 8.579244 3.629806 H2O -! O 8.509982 4.430362 2.679946 H2O -! H 8.046808 5.126383 2.213838 H2O -! H 7.995317 4.290074 3.474723 H2O -! O 1.337625 8.580920 8.272484 H2O -! H 1.872601 7.864672 7.930401 H2O -! H 0.837635 8.186808 8.987268 H2O -! O 8.054437 9.221335 1.991376 H2O -! H 8.314696 10.115534 2.212519 H2O -! H 8.687134 8.667252 2.448452 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O + O 1.251703 2.406261 7.769908 H2O + H 0.554129 2.982634 8.082024 H2O + H 1.771257 2.954779 7.182181 H2O + ! O 1.596302 6.920128 0.656695 H2O + ! H 2.112148 6.126321 0.798136 H2O + ! H 1.776389 7.463264 1.424030 H2O + ! O 2.957518 3.771868 1.877387 H2O + ! H 3.754249 3.824017 1.349436 H2O + ! H 3.010580 4.524142 2.466878 H2O + ! O 0.228972 5.884026 6.532308 H2O + ! H 0.939475 5.243834 6.571945 H2O + ! H 0.515723 6.520548 5.877445 H2O + ! O 9.023431 6.119654 0.092451 H2O + ! H 9.852960 6.490366 0.393593 H2O + ! H 8.556008 6.860063 -0.294256 H2O + ! O 7.256289 8.493641 5.772041 H2O + ! H 7.886607 7.941321 6.234506 H2O + ! H 7.793855 9.141028 5.315813 H2O + ! O 5.090422 9.467016 0.743177 H2O + ! H 4.467366 9.971162 0.219851 H2O + ! H 5.758685 10.102795 0.998994 H2O + ! O 6.330888 7.363471 3.747750 H2O + ! H 6.652693 7.917443 3.036562 H2O + ! H 6.711966 7.743594 4.539279 H2O + ! O 7.763819 8.349367 9.279457 H2O + ! H 7.751955 8.745180 10.150905 H2O + ! H 7.829208 9.092212 8.679343 H2O + ! O 8.280798 3.837153 5.799282 H2O + ! H 8.312540 3.218330 6.528858 H2O + ! H 8.508855 4.680699 6.189990 H2O + ! O 8.878250 2.025797 1.664102 H2O + ! H 9.742249 1.704975 1.922581 H2O + ! H 8.799060 2.876412 2.095861 H2O + ! O 9.160372 0.285100 6.871004 H2O + ! H 9.505360 1.161677 6.701213 H2O + ! H 9.920117 -0.219794 7.161006 H2O + ! O 4.962043 4.134437 0.173376 H2O + ! H 4.749903 4.186003 -0.758595 H2O + ! H 5.248010 5.018415 0.403676 H2O + ! O 2.802896 8.690383 2.435952 H2O + ! H 3.576065 9.078451 2.026264 H2O + ! H 2.720238 9.146974 3.273164 H2O + ! O 9.123223 3.549232 8.876721 H2O + ! H 9.085561 4.493058 9.031660 H2O + ! H 9.215391 3.166305 9.749133 H2O + ! O 1.453702 1.402538 2.358278 H2O + ! H 1.999705 2.060411 1.927796 H2O + ! H 1.824184 0.564565 2.081195 H2O + ! O 6.536550 1.146790 7.609732 H2O + ! H 7.430334 0.849764 7.438978 H2O + ! H 6.576029 1.537017 8.482885 H2O + ! O 2.766709 0.881503 9.544263 H2O + ! H 2.415851 1.576460 8.987338 H2O + ! H 2.276957 0.099537 9.289499 H2O + ! O 0.856426 2.075964 5.010625 H2O + ! H 1.160987 1.818023 4.140602 H2O + ! H 0.350256 2.874437 4.860741 H2O + ! O 6.386036 1.918950 0.242690 H2O + ! H 5.768804 2.638450 0.375264 H2O + ! H 7.221823 2.257514 0.563730 H2O + ! O 2.733023 4.452756 5.850203 H2O + ! H 3.260797 5.243390 5.962382 H2O + ! H 3.347848 3.732214 5.988196 H2O + ! O 4.600039 9.254314 6.575944 H2O + ! H 5.328688 9.073059 5.982269 H2O + ! H 5.007063 9.672150 7.334875 H2O + ! O 3.665373 6.210561 3.158420 H2O + ! H 4.566850 6.413356 3.408312 H2O + ! H 3.273115 7.061666 2.963521 H2O + ! O 3.371648 6.925594 7.476036 H2O + ! H 3.878372 7.435003 6.843607 H2O + ! H 3.884673 6.966316 8.283117 H2O + ! O 5.287920 3.270653 6.155080 H2O + ! H 5.918240 3.116802 5.451335 H2O + ! H 5.355924 2.495093 6.711958 H2O + ! O 5.225237 6.959594 9.582991 H2O + ! H 5.071858 7.687254 10.185667 H2O + ! H 6.106394 7.112302 9.241707 H2O + ! O 0.846293 5.595877 3.820630 H2O + ! H 1.637363 5.184910 4.169264 H2O + ! H 0.427645 4.908936 3.301903 H2O + ! O 9.785620 8.164617 3.657879 H2O + ! H 9.971698 7.227076 3.709104 H2O + ! H 10.647901 8.579244 3.629806 H2O + ! O 8.509982 4.430362 2.679946 H2O + ! H 8.046808 5.126383 2.213838 H2O + ! H 7.995317 4.290074 3.474723 H2O + ! O 1.337625 8.580920 8.272484 H2O + ! H 1.872601 7.864672 7.930401 H2O + ! H 0.837635 8.186808 8.987268 H2O + ! O 8.054437 9.221335 1.991376 H2O + ! H 8.314696 10.115534 2.212519 H2O + ! H 8.687134 8.667252 2.448452 H2O &END COORD + &PRINT + &ATOMIC_COORDINATES OFF + &END ATOMIC_COORDINATES + &MOLECULES OFF + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2O-32-xtb-ls-2 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END + THRESHOLD 0.000001 + &END TIMINGS ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -! TRACE -! TRACE_MAX 1000 + ! TRACE + ! TRACE_MAX 1000 &END GLOBAL diff --git a/tests/xTB/regtest-4/H2O-32-xtb-trs4-dyn.inp b/tests/xTB/regtest-4/H2O-32-xtb-trs4-dyn.inp index 1d1bf9ef4f..b7ae8df3f8 100644 --- a/tests/xTB/regtest-4/H2O-32-xtb-trs4-dyn.inp +++ b/tests/xTB/regtest-4/H2O-32-xtb-trs4-dyn.inp @@ -3,174 +3,175 @@ &FORCE_EVAL METHOD QS &DFT - &QS - LS_SCF - METHOD xTB - &xTB - DO_EWALD T - &END xTB - &DISTRIBUTION - BASIC_OPTIMIZATION .FALSE. - BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END - &END QS - &PRINT - &MULLIKEN OFF - &END - &END &LS_SCF - MAX_SCF 20 + DYNAMIC_THRESHOLD EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-6 - MU -0.20 + EPS_SCF 1.0E-6 + MAX_SCF 20 MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN OFF ! S_PRECONDITIONER MOLECULAR ! PURIFICATION_METHOD SIGN_MATRIX PURIFICATION_METHOD TRS4 - DYNAMIC_THRESHOLD REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - &END - &SCF - MAX_SCF 30 - EPS_SCF 1.0E-7 - &PRINT - &RESTART OFF - &END - &END - &END + &END LS_SCF &POISSON &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} - O_SPLINE 5 + ALPHA 0.35 + EWALD_TYPE SPME + GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} + O_SPLINE 5 &END EWALD &END POISSON + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT + &QS + LS_SCF + METHOD xTB + &DISTRIBUTION + BASIC_OPTIMIZATION .FALSE. + BASIC_SPATIAL_OPTIMIZATION .TRUE. + &END DISTRIBUTION + &XTB + DO_EWALD T + &END XTB + &END QS + &SCF + EPS_SCF 1.0E-7 + MAX_SCF 30 + &PRINT + &RESTART OFF + &END RESTART + &END PRINT + &END SCF &END DFT &SUBSYS - &PRINT - &MOLECULES OFF - &END - &ATOMIC_COORDINATES OFF - &END - &END - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O -! O 1.251703 2.406261 7.769908 H2O -! H 0.554129 2.982634 8.082024 H2O -! H 1.771257 2.954779 7.182181 H2O -! O 1.596302 6.920128 0.656695 H2O -! H 2.112148 6.126321 0.798136 H2O -! H 1.776389 7.463264 1.424030 H2O -! O 2.957518 3.771868 1.877387 H2O -! H 3.754249 3.824017 1.349436 H2O -! H 3.010580 4.524142 2.466878 H2O -! O 0.228972 5.884026 6.532308 H2O -! H 0.939475 5.243834 6.571945 H2O -! H 0.515723 6.520548 5.877445 H2O -! O 9.023431 6.119654 0.092451 H2O -! H 9.852960 6.490366 0.393593 H2O -! H 8.556008 6.860063 -0.294256 H2O -! O 7.256289 8.493641 5.772041 H2O -! H 7.886607 7.941321 6.234506 H2O -! H 7.793855 9.141028 5.315813 H2O -! O 5.090422 9.467016 0.743177 H2O -! H 4.467366 9.971162 0.219851 H2O -! H 5.758685 10.102795 0.998994 H2O -! O 6.330888 7.363471 3.747750 H2O -! H 6.652693 7.917443 3.036562 H2O -! H 6.711966 7.743594 4.539279 H2O -! O 7.763819 8.349367 9.279457 H2O -! H 7.751955 8.745180 10.150905 H2O -! H 7.829208 9.092212 8.679343 H2O -! O 8.280798 3.837153 5.799282 H2O -! H 8.312540 3.218330 6.528858 H2O -! H 8.508855 4.680699 6.189990 H2O -! O 8.878250 2.025797 1.664102 H2O -! H 9.742249 1.704975 1.922581 H2O -! H 8.799060 2.876412 2.095861 H2O -! O 9.160372 0.285100 6.871004 H2O -! H 9.505360 1.161677 6.701213 H2O -! H 9.920117 -0.219794 7.161006 H2O -! O 4.962043 4.134437 0.173376 H2O -! H 4.749903 4.186003 -0.758595 H2O -! H 5.248010 5.018415 0.403676 H2O -! O 2.802896 8.690383 2.435952 H2O -! H 3.576065 9.078451 2.026264 H2O -! H 2.720238 9.146974 3.273164 H2O -! O 9.123223 3.549232 8.876721 H2O -! H 9.085561 4.493058 9.031660 H2O -! H 9.215391 3.166305 9.749133 H2O -! O 1.453702 1.402538 2.358278 H2O -! H 1.999705 2.060411 1.927796 H2O -! H 1.824184 0.564565 2.081195 H2O -! O 6.536550 1.146790 7.609732 H2O -! H 7.430334 0.849764 7.438978 H2O -! H 6.576029 1.537017 8.482885 H2O -! O 2.766709 0.881503 9.544263 H2O -! H 2.415851 1.576460 8.987338 H2O -! H 2.276957 0.099537 9.289499 H2O -! O 0.856426 2.075964 5.010625 H2O -! H 1.160987 1.818023 4.140602 H2O -! H 0.350256 2.874437 4.860741 H2O -! O 6.386036 1.918950 0.242690 H2O -! H 5.768804 2.638450 0.375264 H2O -! H 7.221823 2.257514 0.563730 H2O -! O 2.733023 4.452756 5.850203 H2O -! H 3.260797 5.243390 5.962382 H2O -! H 3.347848 3.732214 5.988196 H2O -! O 4.600039 9.254314 6.575944 H2O -! H 5.328688 9.073059 5.982269 H2O -! H 5.007063 9.672150 7.334875 H2O -! O 3.665373 6.210561 3.158420 H2O -! H 4.566850 6.413356 3.408312 H2O -! H 3.273115 7.061666 2.963521 H2O -! O 3.371648 6.925594 7.476036 H2O -! H 3.878372 7.435003 6.843607 H2O -! H 3.884673 6.966316 8.283117 H2O -! O 5.287920 3.270653 6.155080 H2O -! H 5.918240 3.116802 5.451335 H2O -! H 5.355924 2.495093 6.711958 H2O -! O 5.225237 6.959594 9.582991 H2O -! H 5.071858 7.687254 10.185667 H2O -! H 6.106394 7.112302 9.241707 H2O -! O 0.846293 5.595877 3.820630 H2O -! H 1.637363 5.184910 4.169264 H2O -! H 0.427645 4.908936 3.301903 H2O -! O 9.785620 8.164617 3.657879 H2O -! H 9.971698 7.227076 3.709104 H2O -! H 10.647901 8.579244 3.629806 H2O -! O 8.509982 4.430362 2.679946 H2O -! H 8.046808 5.126383 2.213838 H2O -! H 7.995317 4.290074 3.474723 H2O -! O 1.337625 8.580920 8.272484 H2O -! H 1.872601 7.864672 7.930401 H2O -! H 0.837635 8.186808 8.987268 H2O -! O 8.054437 9.221335 1.991376 H2O -! H 8.314696 10.115534 2.212519 H2O -! H 8.687134 8.667252 2.448452 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O + ! O 1.251703 2.406261 7.769908 H2O + ! H 0.554129 2.982634 8.082024 H2O + ! H 1.771257 2.954779 7.182181 H2O + ! O 1.596302 6.920128 0.656695 H2O + ! H 2.112148 6.126321 0.798136 H2O + ! H 1.776389 7.463264 1.424030 H2O + ! O 2.957518 3.771868 1.877387 H2O + ! H 3.754249 3.824017 1.349436 H2O + ! H 3.010580 4.524142 2.466878 H2O + ! O 0.228972 5.884026 6.532308 H2O + ! H 0.939475 5.243834 6.571945 H2O + ! H 0.515723 6.520548 5.877445 H2O + ! O 9.023431 6.119654 0.092451 H2O + ! H 9.852960 6.490366 0.393593 H2O + ! H 8.556008 6.860063 -0.294256 H2O + ! O 7.256289 8.493641 5.772041 H2O + ! H 7.886607 7.941321 6.234506 H2O + ! H 7.793855 9.141028 5.315813 H2O + ! O 5.090422 9.467016 0.743177 H2O + ! H 4.467366 9.971162 0.219851 H2O + ! H 5.758685 10.102795 0.998994 H2O + ! O 6.330888 7.363471 3.747750 H2O + ! H 6.652693 7.917443 3.036562 H2O + ! H 6.711966 7.743594 4.539279 H2O + ! O 7.763819 8.349367 9.279457 H2O + ! H 7.751955 8.745180 10.150905 H2O + ! H 7.829208 9.092212 8.679343 H2O + ! O 8.280798 3.837153 5.799282 H2O + ! H 8.312540 3.218330 6.528858 H2O + ! H 8.508855 4.680699 6.189990 H2O + ! O 8.878250 2.025797 1.664102 H2O + ! H 9.742249 1.704975 1.922581 H2O + ! H 8.799060 2.876412 2.095861 H2O + ! O 9.160372 0.285100 6.871004 H2O + ! H 9.505360 1.161677 6.701213 H2O + ! H 9.920117 -0.219794 7.161006 H2O + ! O 4.962043 4.134437 0.173376 H2O + ! H 4.749903 4.186003 -0.758595 H2O + ! H 5.248010 5.018415 0.403676 H2O + ! O 2.802896 8.690383 2.435952 H2O + ! H 3.576065 9.078451 2.026264 H2O + ! H 2.720238 9.146974 3.273164 H2O + ! O 9.123223 3.549232 8.876721 H2O + ! H 9.085561 4.493058 9.031660 H2O + ! H 9.215391 3.166305 9.749133 H2O + ! O 1.453702 1.402538 2.358278 H2O + ! H 1.999705 2.060411 1.927796 H2O + ! H 1.824184 0.564565 2.081195 H2O + ! O 6.536550 1.146790 7.609732 H2O + ! H 7.430334 0.849764 7.438978 H2O + ! H 6.576029 1.537017 8.482885 H2O + ! O 2.766709 0.881503 9.544263 H2O + ! H 2.415851 1.576460 8.987338 H2O + ! H 2.276957 0.099537 9.289499 H2O + ! O 0.856426 2.075964 5.010625 H2O + ! H 1.160987 1.818023 4.140602 H2O + ! H 0.350256 2.874437 4.860741 H2O + ! O 6.386036 1.918950 0.242690 H2O + ! H 5.768804 2.638450 0.375264 H2O + ! H 7.221823 2.257514 0.563730 H2O + ! O 2.733023 4.452756 5.850203 H2O + ! H 3.260797 5.243390 5.962382 H2O + ! H 3.347848 3.732214 5.988196 H2O + ! O 4.600039 9.254314 6.575944 H2O + ! H 5.328688 9.073059 5.982269 H2O + ! H 5.007063 9.672150 7.334875 H2O + ! O 3.665373 6.210561 3.158420 H2O + ! H 4.566850 6.413356 3.408312 H2O + ! H 3.273115 7.061666 2.963521 H2O + ! O 3.371648 6.925594 7.476036 H2O + ! H 3.878372 7.435003 6.843607 H2O + ! H 3.884673 6.966316 8.283117 H2O + ! O 5.287920 3.270653 6.155080 H2O + ! H 5.918240 3.116802 5.451335 H2O + ! H 5.355924 2.495093 6.711958 H2O + ! O 5.225237 6.959594 9.582991 H2O + ! H 5.071858 7.687254 10.185667 H2O + ! H 6.106394 7.112302 9.241707 H2O + ! O 0.846293 5.595877 3.820630 H2O + ! H 1.637363 5.184910 4.169264 H2O + ! H 0.427645 4.908936 3.301903 H2O + ! O 9.785620 8.164617 3.657879 H2O + ! H 9.971698 7.227076 3.709104 H2O + ! H 10.647901 8.579244 3.629806 H2O + ! O 8.509982 4.430362 2.679946 H2O + ! H 8.046808 5.126383 2.213838 H2O + ! H 7.995317 4.290074 3.474723 H2O + ! O 1.337625 8.580920 8.272484 H2O + ! H 1.872601 7.864672 7.930401 H2O + ! H 0.837635 8.186808 8.987268 H2O + ! O 8.054437 9.221335 1.991376 H2O + ! H 8.314696 10.115534 2.212519 H2O + ! H 8.687134 8.667252 2.448452 H2O &END COORD + &PRINT + &ATOMIC_COORDINATES OFF + &END ATOMIC_COORDINATES + &MOLECULES OFF + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2O-32-xtb-ls-2 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END + THRESHOLD 0.000001 + &END TIMINGS ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -! TRACE -! TRACE_MAX 1000 + ! TRACE + ! TRACE_MAX 1000 &END GLOBAL diff --git a/tests/xTB/regtest-4/H2O-32-xtb-trs4.inp b/tests/xTB/regtest-4/H2O-32-xtb-trs4.inp index d602f34e59..b536f49a3e 100644 --- a/tests/xTB/regtest-4/H2O-32-xtb-trs4.inp +++ b/tests/xTB/regtest-4/H2O-32-xtb-trs4.inp @@ -3,173 +3,174 @@ &FORCE_EVAL METHOD QS &DFT - &QS - LS_SCF - METHOD xTB - &xTB - DO_EWALD T - &END xTB - &DISTRIBUTION - BASIC_OPTIMIZATION .FALSE. - BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END - &END QS - &PRINT - &MULLIKEN OFF - &END - &END &LS_SCF - MAX_SCF 20 EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-6 - MU -0.20 + EPS_SCF 1.0E-6 + MAX_SCF 20 MIXING_FRACTION 0.45 + MU -0.20 + PERFORM_MU_SCAN OFF ! S_PRECONDITIONER MOLECULAR ! PURIFICATION_METHOD SIGN_MATRIX PURIFICATION_METHOD TRS4 REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - &END - &SCF - MAX_SCF 30 - EPS_SCF 1.0E-7 - &PRINT - &RESTART OFF - &END - &END - &END + &END LS_SCF &POISSON &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} - O_SPLINE 5 + ALPHA 0.35 + EWALD_TYPE SPME + GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} + O_SPLINE 5 &END EWALD &END POISSON + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT + &QS + LS_SCF + METHOD xTB + &DISTRIBUTION + BASIC_OPTIMIZATION .FALSE. + BASIC_SPATIAL_OPTIMIZATION .TRUE. + &END DISTRIBUTION + &XTB + DO_EWALD T + &END XTB + &END QS + &SCF + EPS_SCF 1.0E-7 + MAX_SCF 30 + &PRINT + &RESTART OFF + &END RESTART + &END PRINT + &END SCF &END DFT &SUBSYS - &PRINT - &MOLECULES OFF - &END - &ATOMIC_COORDINATES OFF - &END - &END - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O -! O 1.251703 2.406261 7.769908 H2O -! H 0.554129 2.982634 8.082024 H2O -! H 1.771257 2.954779 7.182181 H2O -! O 1.596302 6.920128 0.656695 H2O -! H 2.112148 6.126321 0.798136 H2O -! H 1.776389 7.463264 1.424030 H2O -! O 2.957518 3.771868 1.877387 H2O -! H 3.754249 3.824017 1.349436 H2O -! H 3.010580 4.524142 2.466878 H2O -! O 0.228972 5.884026 6.532308 H2O -! H 0.939475 5.243834 6.571945 H2O -! H 0.515723 6.520548 5.877445 H2O -! O 9.023431 6.119654 0.092451 H2O -! H 9.852960 6.490366 0.393593 H2O -! H 8.556008 6.860063 -0.294256 H2O -! O 7.256289 8.493641 5.772041 H2O -! H 7.886607 7.941321 6.234506 H2O -! H 7.793855 9.141028 5.315813 H2O -! O 5.090422 9.467016 0.743177 H2O -! H 4.467366 9.971162 0.219851 H2O -! H 5.758685 10.102795 0.998994 H2O -! O 6.330888 7.363471 3.747750 H2O -! H 6.652693 7.917443 3.036562 H2O -! H 6.711966 7.743594 4.539279 H2O -! O 7.763819 8.349367 9.279457 H2O -! H 7.751955 8.745180 10.150905 H2O -! H 7.829208 9.092212 8.679343 H2O -! O 8.280798 3.837153 5.799282 H2O -! H 8.312540 3.218330 6.528858 H2O -! H 8.508855 4.680699 6.189990 H2O -! O 8.878250 2.025797 1.664102 H2O -! H 9.742249 1.704975 1.922581 H2O -! H 8.799060 2.876412 2.095861 H2O -! O 9.160372 0.285100 6.871004 H2O -! H 9.505360 1.161677 6.701213 H2O -! H 9.920117 -0.219794 7.161006 H2O -! O 4.962043 4.134437 0.173376 H2O -! H 4.749903 4.186003 -0.758595 H2O -! H 5.248010 5.018415 0.403676 H2O -! O 2.802896 8.690383 2.435952 H2O -! H 3.576065 9.078451 2.026264 H2O -! H 2.720238 9.146974 3.273164 H2O -! O 9.123223 3.549232 8.876721 H2O -! H 9.085561 4.493058 9.031660 H2O -! H 9.215391 3.166305 9.749133 H2O -! O 1.453702 1.402538 2.358278 H2O -! H 1.999705 2.060411 1.927796 H2O -! H 1.824184 0.564565 2.081195 H2O -! O 6.536550 1.146790 7.609732 H2O -! H 7.430334 0.849764 7.438978 H2O -! H 6.576029 1.537017 8.482885 H2O -! O 2.766709 0.881503 9.544263 H2O -! H 2.415851 1.576460 8.987338 H2O -! H 2.276957 0.099537 9.289499 H2O -! O 0.856426 2.075964 5.010625 H2O -! H 1.160987 1.818023 4.140602 H2O -! H 0.350256 2.874437 4.860741 H2O -! O 6.386036 1.918950 0.242690 H2O -! H 5.768804 2.638450 0.375264 H2O -! H 7.221823 2.257514 0.563730 H2O -! O 2.733023 4.452756 5.850203 H2O -! H 3.260797 5.243390 5.962382 H2O -! H 3.347848 3.732214 5.988196 H2O -! O 4.600039 9.254314 6.575944 H2O -! H 5.328688 9.073059 5.982269 H2O -! H 5.007063 9.672150 7.334875 H2O -! O 3.665373 6.210561 3.158420 H2O -! H 4.566850 6.413356 3.408312 H2O -! H 3.273115 7.061666 2.963521 H2O -! O 3.371648 6.925594 7.476036 H2O -! H 3.878372 7.435003 6.843607 H2O -! H 3.884673 6.966316 8.283117 H2O -! O 5.287920 3.270653 6.155080 H2O -! H 5.918240 3.116802 5.451335 H2O -! H 5.355924 2.495093 6.711958 H2O -! O 5.225237 6.959594 9.582991 H2O -! H 5.071858 7.687254 10.185667 H2O -! H 6.106394 7.112302 9.241707 H2O -! O 0.846293 5.595877 3.820630 H2O -! H 1.637363 5.184910 4.169264 H2O -! H 0.427645 4.908936 3.301903 H2O -! O 9.785620 8.164617 3.657879 H2O -! H 9.971698 7.227076 3.709104 H2O -! H 10.647901 8.579244 3.629806 H2O -! O 8.509982 4.430362 2.679946 H2O -! H 8.046808 5.126383 2.213838 H2O -! H 7.995317 4.290074 3.474723 H2O -! O 1.337625 8.580920 8.272484 H2O -! H 1.872601 7.864672 7.930401 H2O -! H 0.837635 8.186808 8.987268 H2O -! O 8.054437 9.221335 1.991376 H2O -! H 8.314696 10.115534 2.212519 H2O -! H 8.687134 8.667252 2.448452 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O + ! O 1.251703 2.406261 7.769908 H2O + ! H 0.554129 2.982634 8.082024 H2O + ! H 1.771257 2.954779 7.182181 H2O + ! O 1.596302 6.920128 0.656695 H2O + ! H 2.112148 6.126321 0.798136 H2O + ! H 1.776389 7.463264 1.424030 H2O + ! O 2.957518 3.771868 1.877387 H2O + ! H 3.754249 3.824017 1.349436 H2O + ! H 3.010580 4.524142 2.466878 H2O + ! O 0.228972 5.884026 6.532308 H2O + ! H 0.939475 5.243834 6.571945 H2O + ! H 0.515723 6.520548 5.877445 H2O + ! O 9.023431 6.119654 0.092451 H2O + ! H 9.852960 6.490366 0.393593 H2O + ! H 8.556008 6.860063 -0.294256 H2O + ! O 7.256289 8.493641 5.772041 H2O + ! H 7.886607 7.941321 6.234506 H2O + ! H 7.793855 9.141028 5.315813 H2O + ! O 5.090422 9.467016 0.743177 H2O + ! H 4.467366 9.971162 0.219851 H2O + ! H 5.758685 10.102795 0.998994 H2O + ! O 6.330888 7.363471 3.747750 H2O + ! H 6.652693 7.917443 3.036562 H2O + ! H 6.711966 7.743594 4.539279 H2O + ! O 7.763819 8.349367 9.279457 H2O + ! H 7.751955 8.745180 10.150905 H2O + ! H 7.829208 9.092212 8.679343 H2O + ! O 8.280798 3.837153 5.799282 H2O + ! H 8.312540 3.218330 6.528858 H2O + ! H 8.508855 4.680699 6.189990 H2O + ! O 8.878250 2.025797 1.664102 H2O + ! H 9.742249 1.704975 1.922581 H2O + ! H 8.799060 2.876412 2.095861 H2O + ! O 9.160372 0.285100 6.871004 H2O + ! H 9.505360 1.161677 6.701213 H2O + ! H 9.920117 -0.219794 7.161006 H2O + ! O 4.962043 4.134437 0.173376 H2O + ! H 4.749903 4.186003 -0.758595 H2O + ! H 5.248010 5.018415 0.403676 H2O + ! O 2.802896 8.690383 2.435952 H2O + ! H 3.576065 9.078451 2.026264 H2O + ! H 2.720238 9.146974 3.273164 H2O + ! O 9.123223 3.549232 8.876721 H2O + ! H 9.085561 4.493058 9.031660 H2O + ! H 9.215391 3.166305 9.749133 H2O + ! O 1.453702 1.402538 2.358278 H2O + ! H 1.999705 2.060411 1.927796 H2O + ! H 1.824184 0.564565 2.081195 H2O + ! O 6.536550 1.146790 7.609732 H2O + ! H 7.430334 0.849764 7.438978 H2O + ! H 6.576029 1.537017 8.482885 H2O + ! O 2.766709 0.881503 9.544263 H2O + ! H 2.415851 1.576460 8.987338 H2O + ! H 2.276957 0.099537 9.289499 H2O + ! O 0.856426 2.075964 5.010625 H2O + ! H 1.160987 1.818023 4.140602 H2O + ! H 0.350256 2.874437 4.860741 H2O + ! O 6.386036 1.918950 0.242690 H2O + ! H 5.768804 2.638450 0.375264 H2O + ! H 7.221823 2.257514 0.563730 H2O + ! O 2.733023 4.452756 5.850203 H2O + ! H 3.260797 5.243390 5.962382 H2O + ! H 3.347848 3.732214 5.988196 H2O + ! O 4.600039 9.254314 6.575944 H2O + ! H 5.328688 9.073059 5.982269 H2O + ! H 5.007063 9.672150 7.334875 H2O + ! O 3.665373 6.210561 3.158420 H2O + ! H 4.566850 6.413356 3.408312 H2O + ! H 3.273115 7.061666 2.963521 H2O + ! O 3.371648 6.925594 7.476036 H2O + ! H 3.878372 7.435003 6.843607 H2O + ! H 3.884673 6.966316 8.283117 H2O + ! O 5.287920 3.270653 6.155080 H2O + ! H 5.918240 3.116802 5.451335 H2O + ! H 5.355924 2.495093 6.711958 H2O + ! O 5.225237 6.959594 9.582991 H2O + ! H 5.071858 7.687254 10.185667 H2O + ! H 6.106394 7.112302 9.241707 H2O + ! O 0.846293 5.595877 3.820630 H2O + ! H 1.637363 5.184910 4.169264 H2O + ! H 0.427645 4.908936 3.301903 H2O + ! O 9.785620 8.164617 3.657879 H2O + ! H 9.971698 7.227076 3.709104 H2O + ! H 10.647901 8.579244 3.629806 H2O + ! O 8.509982 4.430362 2.679946 H2O + ! H 8.046808 5.126383 2.213838 H2O + ! H 7.995317 4.290074 3.474723 H2O + ! O 1.337625 8.580920 8.272484 H2O + ! H 1.872601 7.864672 7.930401 H2O + ! H 0.837635 8.186808 8.987268 H2O + ! O 8.054437 9.221335 1.991376 H2O + ! H 8.314696 10.115534 2.212519 H2O + ! H 8.687134 8.667252 2.448452 H2O &END COORD + &PRINT + &ATOMIC_COORDINATES OFF + &END ATOMIC_COORDINATES + &MOLECULES OFF + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2O-32-xtb-ls-2 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END + THRESHOLD 0.000001 + &END TIMINGS ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -! TRACE -! TRACE_MAX 1000 + ! TRACE + ! TRACE_MAX 1000 &END GLOBAL diff --git a/tests/xTB/regtest-4/H2O-xtb-tc2-1.inp b/tests/xTB/regtest-4/H2O-xtb-tc2-1.inp index 49be9ac09f..f19ff5f919 100644 --- a/tests/xTB/regtest-4/H2O-xtb-tc2-1.inp +++ b/tests/xTB/regtest-4/H2O-xtb-tc2-1.inp @@ -3,174 +3,175 @@ &FORCE_EVAL METHOD QS &DFT + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-6 + MATRIX_CLUSTER_TYPE ATOMIC + MAX_SCF 20 + MIXING_FRACTION 0.45 + MU -0.20 + NON_MONOTONIC T + PERFORM_MU_SCAN OFF + PURIFICATION_METHOD TC2 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER MOLECULAR + &END LS_SCF + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} + O_SPLINE 5 + &END EWALD + &END POISSON + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS LS_SCF METHOD xTB - &xTB - DO_EWALD T - &END xTB &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION + &XTB + DO_EWALD T + &END XTB &END QS - &PRINT - &MULLIKEN OFF - &END - &END - &LS_SCF - MAX_SCF 20 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-6 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER MOLECULAR - PURIFICATION_METHOD TC2 - NON_MONOTONIC T - MATRIX_CLUSTER_TYPE ATOMIC - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - &END &SCF - MAX_SCF 30 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 &PRINT &RESTART OFF - &END - &END - &END - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} - O_SPLINE 5 - &END EWALD - &END POISSON + &END RESTART + &END PRINT + &END SCF &END DFT &SUBSYS - &PRINT - &MOLECULES OFF - &END - &ATOMIC_COORDINATES OFF - &END - &END - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O - O 1.251703 2.406261 7.769908 H2O - H 0.554129 2.982634 8.082024 H2O - H 1.771257 2.954779 7.182181 H2O -! O 1.596302 6.920128 0.656695 H2O -! H 2.112148 6.126321 0.798136 H2O -! H 1.776389 7.463264 1.424030 H2O -! O 2.957518 3.771868 1.877387 H2O -! H 3.754249 3.824017 1.349436 H2O -! H 3.010580 4.524142 2.466878 H2O -! O 0.228972 5.884026 6.532308 H2O -! H 0.939475 5.243834 6.571945 H2O -! H 0.515723 6.520548 5.877445 H2O -! O 9.023431 6.119654 0.092451 H2O -! H 9.852960 6.490366 0.393593 H2O -! H 8.556008 6.860063 -0.294256 H2O -! O 7.256289 8.493641 5.772041 H2O -! H 7.886607 7.941321 6.234506 H2O -! H 7.793855 9.141028 5.315813 H2O -! O 5.090422 9.467016 0.743177 H2O -! H 4.467366 9.971162 0.219851 H2O -! H 5.758685 10.102795 0.998994 H2O -! O 6.330888 7.363471 3.747750 H2O -! H 6.652693 7.917443 3.036562 H2O -! H 6.711966 7.743594 4.539279 H2O -! O 7.763819 8.349367 9.279457 H2O -! H 7.751955 8.745180 10.150905 H2O -! H 7.829208 9.092212 8.679343 H2O -! O 8.280798 3.837153 5.799282 H2O -! H 8.312540 3.218330 6.528858 H2O -! H 8.508855 4.680699 6.189990 H2O -! O 8.878250 2.025797 1.664102 H2O -! H 9.742249 1.704975 1.922581 H2O -! H 8.799060 2.876412 2.095861 H2O -! O 9.160372 0.285100 6.871004 H2O -! H 9.505360 1.161677 6.701213 H2O -! H 9.920117 -0.219794 7.161006 H2O -! O 4.962043 4.134437 0.173376 H2O -! H 4.749903 4.186003 -0.758595 H2O -! H 5.248010 5.018415 0.403676 H2O -! O 2.802896 8.690383 2.435952 H2O -! H 3.576065 9.078451 2.026264 H2O -! H 2.720238 9.146974 3.273164 H2O -! O 9.123223 3.549232 8.876721 H2O -! H 9.085561 4.493058 9.031660 H2O -! H 9.215391 3.166305 9.749133 H2O -! O 1.453702 1.402538 2.358278 H2O -! H 1.999705 2.060411 1.927796 H2O -! H 1.824184 0.564565 2.081195 H2O -! O 6.536550 1.146790 7.609732 H2O -! H 7.430334 0.849764 7.438978 H2O -! H 6.576029 1.537017 8.482885 H2O -! O 2.766709 0.881503 9.544263 H2O -! H 2.415851 1.576460 8.987338 H2O -! H 2.276957 0.099537 9.289499 H2O -! O 0.856426 2.075964 5.010625 H2O -! H 1.160987 1.818023 4.140602 H2O -! H 0.350256 2.874437 4.860741 H2O -! O 6.386036 1.918950 0.242690 H2O -! H 5.768804 2.638450 0.375264 H2O -! H 7.221823 2.257514 0.563730 H2O -! O 2.733023 4.452756 5.850203 H2O -! H 3.260797 5.243390 5.962382 H2O -! H 3.347848 3.732214 5.988196 H2O -! O 4.600039 9.254314 6.575944 H2O -! H 5.328688 9.073059 5.982269 H2O -! H 5.007063 9.672150 7.334875 H2O -! O 3.665373 6.210561 3.158420 H2O -! H 4.566850 6.413356 3.408312 H2O -! H 3.273115 7.061666 2.963521 H2O -! O 3.371648 6.925594 7.476036 H2O -! H 3.878372 7.435003 6.843607 H2O -! H 3.884673 6.966316 8.283117 H2O -! O 5.287920 3.270653 6.155080 H2O -! H 5.918240 3.116802 5.451335 H2O -! H 5.355924 2.495093 6.711958 H2O -! O 5.225237 6.959594 9.582991 H2O -! H 5.071858 7.687254 10.185667 H2O -! H 6.106394 7.112302 9.241707 H2O -! O 0.846293 5.595877 3.820630 H2O -! H 1.637363 5.184910 4.169264 H2O -! H 0.427645 4.908936 3.301903 H2O -! O 9.785620 8.164617 3.657879 H2O -! H 9.971698 7.227076 3.709104 H2O -! H 10.647901 8.579244 3.629806 H2O -! O 8.509982 4.430362 2.679946 H2O -! H 8.046808 5.126383 2.213838 H2O -! H 7.995317 4.290074 3.474723 H2O -! O 1.337625 8.580920 8.272484 H2O -! H 1.872601 7.864672 7.930401 H2O -! H 0.837635 8.186808 8.987268 H2O -! O 8.054437 9.221335 1.991376 H2O -! H 8.314696 10.115534 2.212519 H2O -! H 8.687134 8.667252 2.448452 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O + O 1.251703 2.406261 7.769908 H2O + H 0.554129 2.982634 8.082024 H2O + H 1.771257 2.954779 7.182181 H2O + ! O 1.596302 6.920128 0.656695 H2O + ! H 2.112148 6.126321 0.798136 H2O + ! H 1.776389 7.463264 1.424030 H2O + ! O 2.957518 3.771868 1.877387 H2O + ! H 3.754249 3.824017 1.349436 H2O + ! H 3.010580 4.524142 2.466878 H2O + ! O 0.228972 5.884026 6.532308 H2O + ! H 0.939475 5.243834 6.571945 H2O + ! H 0.515723 6.520548 5.877445 H2O + ! O 9.023431 6.119654 0.092451 H2O + ! H 9.852960 6.490366 0.393593 H2O + ! H 8.556008 6.860063 -0.294256 H2O + ! O 7.256289 8.493641 5.772041 H2O + ! H 7.886607 7.941321 6.234506 H2O + ! H 7.793855 9.141028 5.315813 H2O + ! O 5.090422 9.467016 0.743177 H2O + ! H 4.467366 9.971162 0.219851 H2O + ! H 5.758685 10.102795 0.998994 H2O + ! O 6.330888 7.363471 3.747750 H2O + ! H 6.652693 7.917443 3.036562 H2O + ! H 6.711966 7.743594 4.539279 H2O + ! O 7.763819 8.349367 9.279457 H2O + ! H 7.751955 8.745180 10.150905 H2O + ! H 7.829208 9.092212 8.679343 H2O + ! O 8.280798 3.837153 5.799282 H2O + ! H 8.312540 3.218330 6.528858 H2O + ! H 8.508855 4.680699 6.189990 H2O + ! O 8.878250 2.025797 1.664102 H2O + ! H 9.742249 1.704975 1.922581 H2O + ! H 8.799060 2.876412 2.095861 H2O + ! O 9.160372 0.285100 6.871004 H2O + ! H 9.505360 1.161677 6.701213 H2O + ! H 9.920117 -0.219794 7.161006 H2O + ! O 4.962043 4.134437 0.173376 H2O + ! H 4.749903 4.186003 -0.758595 H2O + ! H 5.248010 5.018415 0.403676 H2O + ! O 2.802896 8.690383 2.435952 H2O + ! H 3.576065 9.078451 2.026264 H2O + ! H 2.720238 9.146974 3.273164 H2O + ! O 9.123223 3.549232 8.876721 H2O + ! H 9.085561 4.493058 9.031660 H2O + ! H 9.215391 3.166305 9.749133 H2O + ! O 1.453702 1.402538 2.358278 H2O + ! H 1.999705 2.060411 1.927796 H2O + ! H 1.824184 0.564565 2.081195 H2O + ! O 6.536550 1.146790 7.609732 H2O + ! H 7.430334 0.849764 7.438978 H2O + ! H 6.576029 1.537017 8.482885 H2O + ! O 2.766709 0.881503 9.544263 H2O + ! H 2.415851 1.576460 8.987338 H2O + ! H 2.276957 0.099537 9.289499 H2O + ! O 0.856426 2.075964 5.010625 H2O + ! H 1.160987 1.818023 4.140602 H2O + ! H 0.350256 2.874437 4.860741 H2O + ! O 6.386036 1.918950 0.242690 H2O + ! H 5.768804 2.638450 0.375264 H2O + ! H 7.221823 2.257514 0.563730 H2O + ! O 2.733023 4.452756 5.850203 H2O + ! H 3.260797 5.243390 5.962382 H2O + ! H 3.347848 3.732214 5.988196 H2O + ! O 4.600039 9.254314 6.575944 H2O + ! H 5.328688 9.073059 5.982269 H2O + ! H 5.007063 9.672150 7.334875 H2O + ! O 3.665373 6.210561 3.158420 H2O + ! H 4.566850 6.413356 3.408312 H2O + ! H 3.273115 7.061666 2.963521 H2O + ! O 3.371648 6.925594 7.476036 H2O + ! H 3.878372 7.435003 6.843607 H2O + ! H 3.884673 6.966316 8.283117 H2O + ! O 5.287920 3.270653 6.155080 H2O + ! H 5.918240 3.116802 5.451335 H2O + ! H 5.355924 2.495093 6.711958 H2O + ! O 5.225237 6.959594 9.582991 H2O + ! H 5.071858 7.687254 10.185667 H2O + ! H 6.106394 7.112302 9.241707 H2O + ! O 0.846293 5.595877 3.820630 H2O + ! H 1.637363 5.184910 4.169264 H2O + ! H 0.427645 4.908936 3.301903 H2O + ! O 9.785620 8.164617 3.657879 H2O + ! H 9.971698 7.227076 3.709104 H2O + ! H 10.647901 8.579244 3.629806 H2O + ! O 8.509982 4.430362 2.679946 H2O + ! H 8.046808 5.126383 2.213838 H2O + ! H 7.995317 4.290074 3.474723 H2O + ! O 1.337625 8.580920 8.272484 H2O + ! H 1.872601 7.864672 7.930401 H2O + ! H 0.837635 8.186808 8.987268 H2O + ! O 8.054437 9.221335 1.991376 H2O + ! H 8.314696 10.115534 2.212519 H2O + ! H 8.687134 8.667252 2.448452 H2O &END COORD + &PRINT + &ATOMIC_COORDINATES OFF + &END ATOMIC_COORDINATES + &MOLECULES OFF + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2O-32-xtb-ls-2 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END + THRESHOLD 0.000001 + &END TIMINGS ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -! TRACE -! TRACE_MAX 1000 + ! TRACE + ! TRACE_MAX 1000 &END GLOBAL diff --git a/tests/xTB/regtest-4/H2O-xtb-tc2-2.inp b/tests/xTB/regtest-4/H2O-xtb-tc2-2.inp index 07cfeeef66..9e84c2b994 100644 --- a/tests/xTB/regtest-4/H2O-xtb-tc2-2.inp +++ b/tests/xTB/regtest-4/H2O-xtb-tc2-2.inp @@ -3,174 +3,175 @@ &FORCE_EVAL METHOD QS &DFT + &LS_SCF + EPS_FILTER 1.0E-7 + EPS_SCF 1.0E-6 + MATRIX_CLUSTER_TYPE ATOMIC + MAX_SCF 20 + MIXING_FRACTION 0.45 + MU -0.20 + NON_MONOTONIC F + PERFORM_MU_SCAN OFF + PURIFICATION_METHOD TC2 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER MOLECULAR + &END LS_SCF + &POISSON + &EWALD + ALPHA 0.35 + EWALD_TYPE SPME + GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} + O_SPLINE 5 + &END EWALD + &END POISSON + &PRINT + &MULLIKEN OFF + &END MULLIKEN + &END PRINT &QS LS_SCF METHOD xTB - &xTB - DO_EWALD T - &END xTB &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. - &END + &END DISTRIBUTION + &XTB + DO_EWALD T + &END XTB &END QS - &PRINT - &MULLIKEN OFF - &END - &END - &LS_SCF - MAX_SCF 20 - EPS_FILTER 1.0E-7 - EPS_SCF 1.0E-6 - MU -0.20 - MIXING_FRACTION 0.45 - S_PRECONDITIONER MOLECULAR - PURIFICATION_METHOD TC2 - NON_MONOTONIC F - MATRIX_CLUSTER_TYPE ATOMIC - REPORT_ALL_SPARSITIES OFF - PERFORM_MU_SCAN OFF - &END &SCF - MAX_SCF 30 - EPS_SCF 1.0E-7 + EPS_SCF 1.0E-7 + MAX_SCF 30 &PRINT &RESTART OFF - &END - &END - &END - &POISSON - &EWALD - EWALD_TYPE SPME - ALPHA 0.35 - GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL} - O_SPLINE 5 - &END EWALD - &END POISSON + &END RESTART + &END PRINT + &END SCF &END DFT &SUBSYS - &PRINT - &MOLECULES OFF - &END - &ATOMIC_COORDINATES OFF - &END - &END - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 9.8528 9.8528 9.8528 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD - O 2.280398 9.146539 5.088696 H2O - H 1.762019 9.820429 5.528454 H2O - H 3.095987 9.107088 5.588186 H2O - O 1.251703 2.406261 7.769908 H2O - H 0.554129 2.982634 8.082024 H2O - H 1.771257 2.954779 7.182181 H2O -! O 1.596302 6.920128 0.656695 H2O -! H 2.112148 6.126321 0.798136 H2O -! H 1.776389 7.463264 1.424030 H2O -! O 2.957518 3.771868 1.877387 H2O -! H 3.754249 3.824017 1.349436 H2O -! H 3.010580 4.524142 2.466878 H2O -! O 0.228972 5.884026 6.532308 H2O -! H 0.939475 5.243834 6.571945 H2O -! H 0.515723 6.520548 5.877445 H2O -! O 9.023431 6.119654 0.092451 H2O -! H 9.852960 6.490366 0.393593 H2O -! H 8.556008 6.860063 -0.294256 H2O -! O 7.256289 8.493641 5.772041 H2O -! H 7.886607 7.941321 6.234506 H2O -! H 7.793855 9.141028 5.315813 H2O -! O 5.090422 9.467016 0.743177 H2O -! H 4.467366 9.971162 0.219851 H2O -! H 5.758685 10.102795 0.998994 H2O -! O 6.330888 7.363471 3.747750 H2O -! H 6.652693 7.917443 3.036562 H2O -! H 6.711966 7.743594 4.539279 H2O -! O 7.763819 8.349367 9.279457 H2O -! H 7.751955 8.745180 10.150905 H2O -! H 7.829208 9.092212 8.679343 H2O -! O 8.280798 3.837153 5.799282 H2O -! H 8.312540 3.218330 6.528858 H2O -! H 8.508855 4.680699 6.189990 H2O -! O 8.878250 2.025797 1.664102 H2O -! H 9.742249 1.704975 1.922581 H2O -! H 8.799060 2.876412 2.095861 H2O -! O 9.160372 0.285100 6.871004 H2O -! H 9.505360 1.161677 6.701213 H2O -! H 9.920117 -0.219794 7.161006 H2O -! O 4.962043 4.134437 0.173376 H2O -! H 4.749903 4.186003 -0.758595 H2O -! H 5.248010 5.018415 0.403676 H2O -! O 2.802896 8.690383 2.435952 H2O -! H 3.576065 9.078451 2.026264 H2O -! H 2.720238 9.146974 3.273164 H2O -! O 9.123223 3.549232 8.876721 H2O -! H 9.085561 4.493058 9.031660 H2O -! H 9.215391 3.166305 9.749133 H2O -! O 1.453702 1.402538 2.358278 H2O -! H 1.999705 2.060411 1.927796 H2O -! H 1.824184 0.564565 2.081195 H2O -! O 6.536550 1.146790 7.609732 H2O -! H 7.430334 0.849764 7.438978 H2O -! H 6.576029 1.537017 8.482885 H2O -! O 2.766709 0.881503 9.544263 H2O -! H 2.415851 1.576460 8.987338 H2O -! H 2.276957 0.099537 9.289499 H2O -! O 0.856426 2.075964 5.010625 H2O -! H 1.160987 1.818023 4.140602 H2O -! H 0.350256 2.874437 4.860741 H2O -! O 6.386036 1.918950 0.242690 H2O -! H 5.768804 2.638450 0.375264 H2O -! H 7.221823 2.257514 0.563730 H2O -! O 2.733023 4.452756 5.850203 H2O -! H 3.260797 5.243390 5.962382 H2O -! H 3.347848 3.732214 5.988196 H2O -! O 4.600039 9.254314 6.575944 H2O -! H 5.328688 9.073059 5.982269 H2O -! H 5.007063 9.672150 7.334875 H2O -! O 3.665373 6.210561 3.158420 H2O -! H 4.566850 6.413356 3.408312 H2O -! H 3.273115 7.061666 2.963521 H2O -! O 3.371648 6.925594 7.476036 H2O -! H 3.878372 7.435003 6.843607 H2O -! H 3.884673 6.966316 8.283117 H2O -! O 5.287920 3.270653 6.155080 H2O -! H 5.918240 3.116802 5.451335 H2O -! H 5.355924 2.495093 6.711958 H2O -! O 5.225237 6.959594 9.582991 H2O -! H 5.071858 7.687254 10.185667 H2O -! H 6.106394 7.112302 9.241707 H2O -! O 0.846293 5.595877 3.820630 H2O -! H 1.637363 5.184910 4.169264 H2O -! H 0.427645 4.908936 3.301903 H2O -! O 9.785620 8.164617 3.657879 H2O -! H 9.971698 7.227076 3.709104 H2O -! H 10.647901 8.579244 3.629806 H2O -! O 8.509982 4.430362 2.679946 H2O -! H 8.046808 5.126383 2.213838 H2O -! H 7.995317 4.290074 3.474723 H2O -! O 1.337625 8.580920 8.272484 H2O -! H 1.872601 7.864672 7.930401 H2O -! H 0.837635 8.186808 8.987268 H2O -! O 8.054437 9.221335 1.991376 H2O -! H 8.314696 10.115534 2.212519 H2O -! H 8.687134 8.667252 2.448452 H2O + O 2.280398 9.146539 5.088696 H2O + H 1.762019 9.820429 5.528454 H2O + H 3.095987 9.107088 5.588186 H2O + O 1.251703 2.406261 7.769908 H2O + H 0.554129 2.982634 8.082024 H2O + H 1.771257 2.954779 7.182181 H2O + ! O 1.596302 6.920128 0.656695 H2O + ! H 2.112148 6.126321 0.798136 H2O + ! H 1.776389 7.463264 1.424030 H2O + ! O 2.957518 3.771868 1.877387 H2O + ! H 3.754249 3.824017 1.349436 H2O + ! H 3.010580 4.524142 2.466878 H2O + ! O 0.228972 5.884026 6.532308 H2O + ! H 0.939475 5.243834 6.571945 H2O + ! H 0.515723 6.520548 5.877445 H2O + ! O 9.023431 6.119654 0.092451 H2O + ! H 9.852960 6.490366 0.393593 H2O + ! H 8.556008 6.860063 -0.294256 H2O + ! O 7.256289 8.493641 5.772041 H2O + ! H 7.886607 7.941321 6.234506 H2O + ! H 7.793855 9.141028 5.315813 H2O + ! O 5.090422 9.467016 0.743177 H2O + ! H 4.467366 9.971162 0.219851 H2O + ! H 5.758685 10.102795 0.998994 H2O + ! O 6.330888 7.363471 3.747750 H2O + ! H 6.652693 7.917443 3.036562 H2O + ! H 6.711966 7.743594 4.539279 H2O + ! O 7.763819 8.349367 9.279457 H2O + ! H 7.751955 8.745180 10.150905 H2O + ! H 7.829208 9.092212 8.679343 H2O + ! O 8.280798 3.837153 5.799282 H2O + ! H 8.312540 3.218330 6.528858 H2O + ! H 8.508855 4.680699 6.189990 H2O + ! O 8.878250 2.025797 1.664102 H2O + ! H 9.742249 1.704975 1.922581 H2O + ! H 8.799060 2.876412 2.095861 H2O + ! O 9.160372 0.285100 6.871004 H2O + ! H 9.505360 1.161677 6.701213 H2O + ! H 9.920117 -0.219794 7.161006 H2O + ! O 4.962043 4.134437 0.173376 H2O + ! H 4.749903 4.186003 -0.758595 H2O + ! H 5.248010 5.018415 0.403676 H2O + ! O 2.802896 8.690383 2.435952 H2O + ! H 3.576065 9.078451 2.026264 H2O + ! H 2.720238 9.146974 3.273164 H2O + ! O 9.123223 3.549232 8.876721 H2O + ! H 9.085561 4.493058 9.031660 H2O + ! H 9.215391 3.166305 9.749133 H2O + ! O 1.453702 1.402538 2.358278 H2O + ! H 1.999705 2.060411 1.927796 H2O + ! H 1.824184 0.564565 2.081195 H2O + ! O 6.536550 1.146790 7.609732 H2O + ! H 7.430334 0.849764 7.438978 H2O + ! H 6.576029 1.537017 8.482885 H2O + ! O 2.766709 0.881503 9.544263 H2O + ! H 2.415851 1.576460 8.987338 H2O + ! H 2.276957 0.099537 9.289499 H2O + ! O 0.856426 2.075964 5.010625 H2O + ! H 1.160987 1.818023 4.140602 H2O + ! H 0.350256 2.874437 4.860741 H2O + ! O 6.386036 1.918950 0.242690 H2O + ! H 5.768804 2.638450 0.375264 H2O + ! H 7.221823 2.257514 0.563730 H2O + ! O 2.733023 4.452756 5.850203 H2O + ! H 3.260797 5.243390 5.962382 H2O + ! H 3.347848 3.732214 5.988196 H2O + ! O 4.600039 9.254314 6.575944 H2O + ! H 5.328688 9.073059 5.982269 H2O + ! H 5.007063 9.672150 7.334875 H2O + ! O 3.665373 6.210561 3.158420 H2O + ! H 4.566850 6.413356 3.408312 H2O + ! H 3.273115 7.061666 2.963521 H2O + ! O 3.371648 6.925594 7.476036 H2O + ! H 3.878372 7.435003 6.843607 H2O + ! H 3.884673 6.966316 8.283117 H2O + ! O 5.287920 3.270653 6.155080 H2O + ! H 5.918240 3.116802 5.451335 H2O + ! H 5.355924 2.495093 6.711958 H2O + ! O 5.225237 6.959594 9.582991 H2O + ! H 5.071858 7.687254 10.185667 H2O + ! H 6.106394 7.112302 9.241707 H2O + ! O 0.846293 5.595877 3.820630 H2O + ! H 1.637363 5.184910 4.169264 H2O + ! H 0.427645 4.908936 3.301903 H2O + ! O 9.785620 8.164617 3.657879 H2O + ! H 9.971698 7.227076 3.709104 H2O + ! H 10.647901 8.579244 3.629806 H2O + ! O 8.509982 4.430362 2.679946 H2O + ! H 8.046808 5.126383 2.213838 H2O + ! H 7.995317 4.290074 3.474723 H2O + ! O 1.337625 8.580920 8.272484 H2O + ! H 1.872601 7.864672 7.930401 H2O + ! H 0.837635 8.186808 8.987268 H2O + ! O 8.054437 9.221335 1.991376 H2O + ! H 8.314696 10.115534 2.212519 H2O + ! H 8.687134 8.667252 2.448452 H2O &END COORD + &PRINT + &ATOMIC_COORDINATES OFF + &END ATOMIC_COORDINATES + &MOLECULES OFF + &END MOLECULES + &END PRINT + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL + &GLOBAL + PRINT_LEVEL MEDIUM PROJECT H2O-32-xtb-ls-2 RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM &TIMINGS - THRESHOLD 0.000001 - &END + THRESHOLD 0.000001 + &END TIMINGS ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW -! TRACE -! TRACE_MAX 1000 + ! TRACE + ! TRACE_MAX 1000 &END GLOBAL diff --git a/tests/xTB/regtest-4/h2o_vib.inp b/tests/xTB/regtest-4/h2o_vib.inp index 27d3609e49..064108dc95 100644 --- a/tests/xTB/regtest-4/h2o_vib.inp +++ b/tests/xTB/regtest-4/h2o_vib.inp @@ -1,45 +1,3 @@ -&FORCE_EVAL - METHOD Quickstep - &DFT - &QS - METHOD xTB - &END QS - &SCF - SCF_GUESS MOPAC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-8 - &END - MAX_SCF 10 - EPS_SCF 1.0E-8 - &END SCF - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END - &END DFT - &SUBSYS - &CELL - ABC [angstrom] 6 6 6 - PERIODIC NONE - &END - &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 - &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END - &END SUBSYS -&END FORCE_EVAL &GLOBAL PRINT_LEVEL LOW PROJECT h2oVib @@ -47,9 +5,50 @@ &END GLOBAL &VIBRATIONAL_ANALYSIS - INTENSITIES .TRUE. - NPROC_REP 1 - DX 0.001 -&END - + DX 0.001 + INTENSITIES .TRUE. + NPROC_REP 1 +&END VIBRATIONAL_ANALYSIS +&FORCE_EVAL + METHOD Quickstep + &DFT + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + METHOD xTB + &END QS + &SCF + EPS_SCF 1.0E-8 + MAX_SCF 10 + SCF_GUESS MOPAC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-8 + MAX_SCF 10 + &END OUTER_SCF + &END SCF + &END DFT + &SUBSYS + &CELL + ABC [angstrom] 6 6 6 + PERIODIC NONE + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-4/tmol.inp b/tests/xTB/regtest-4/tmol.inp index 8b6829b4c6..c1cce62f91 100644 --- a/tests/xTB/regtest-4/tmol.inp +++ b/tests/xTB/regtest-4/tmol.inp @@ -1,17 +1,23 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT test + RUN_TYPE ENERGY_FORCE +&END GLOBAL + &FORCE_EVAL &DFT &QS - METHOD xTB EPS_DEFAULT 1.e-20 + METHOD xTB &END QS &SCF - SCF_GUESS MOPAC - MAX_SCF 100 EPS_SCF 1.e-7 + MAX_SCF 100 + SCF_GUESS MOPAC &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.25 - &END + ALPHA 0.25 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF &END DFT &SUBSYS @@ -48,8 +54,3 @@ &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT test - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/xTB/regtest-5/AdeThyvdW.inp b/tests/xTB/regtest-5/AdeThyvdW.inp index 18a431fb1f..20dda23f50 100644 --- a/tests/xTB/regtest-5/AdeThyvdW.inp +++ b/tests/xTB/regtest-5/AdeThyvdW.inp @@ -1,29 +1,37 @@ &GLOBAL - PROJECT ATvdW - RUN_TYPE DEBUG PRINT_LEVEL LOW + PROJECT ATvdW + RUN_TYPE DEBUG &END GLOBAL + +&DEBUG + DEBUG_FORCES .TRUE. + DX 2.0E-3 + EPS_NO_ERROR_CHECK 1.0E-4 + STOP_ON_MISMATCH .TRUE. +&END DEBUG + &FORCE_EVAL &DFT &QS - METHOD xTB EPS_DEFAULT 1.0e-20 - &xTB + METHOD xTB + &XTB DO_EWALD FALSE - &END xTB + &END XTB &END QS &SCF + EPS_SCF 5.0e-7 + MAX_SCF 10 SCF_GUESS MOPAC - MAX_SCF 10 - EPS_SCF 5.0e-7 &OT ON - MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE_INVERSE - &END + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT &OUTER_SCF - MAX_SCF 10 - EPS_SCF 5.0e-7 - &END + EPS_SCF 5.0e-7 + MAX_SCF 10 + &END OUTER_SCF &END SCF &END DFT &SUBSYS @@ -66,9 +74,3 @@ &END COORD &END SUBSYS &END FORCE_EVAL -&DEBUG - DEBUG_FORCES .TRUE. - STOP_ON_MISMATCH .TRUE. - DX 2.0E-3 - EPS_NO_ERROR_CHECK 1.0E-4 -&END DEBUG diff --git a/tests/xTB/regtest-5/Ru_geo.inp b/tests/xTB/regtest-5/Ru_geo.inp index 867759dd15..3fe1fdf9c3 100644 --- a/tests/xTB/regtest-5/Ru_geo.inp +++ b/tests/xTB/regtest-5/Ru_geo.inp @@ -1,69 +1,66 @@ &GLOBAL - PROJECT Ru_geo - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW + PRINT_LEVEL LOW + PROJECT Ru_geo + RUN_TYPE GEO_OPT &END GLOBAL &FORCE_EVAL - METHOD Quickstep - &DFT - &QS - METHOD xTB - &xTB - DO_EWALD T - &END XTB - &END QS - &POISSON - &EWALD - EWALD_TYPE SPME - &END EWALD - &END POISSON - &KPOINTS - SCHEME MONKHORST-PACK 3 3 3 - &END KPOINTS - - &SCF - MAX_SCF 500 - SCF_GUESS MOPAC - EPS_SCF 1.0E-7 - ADDED_MOS 400 - &DIAGONALIZATION - ALGORITHM STANDARD - EPS_ADAPT 0.01 - &END DIAGONALIZATION - &SMEAR ON - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE [K] 300 - &END SMEAR - &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.1 - &END - &END SCF - - &PRINT - &MULLIKEN - FILENAME=mulliken - COMMON_ITERATION_LEVELS 10 - &EACH - MD 1 - &END EACH - &END MULLIKEN - &PDOS - NLUMO -1 - &END - &END PRINT - &END DFT - - &SUBSYS - &CELL - ABC 2.7330 2.7330 4.3140 - ALPHA_BETA_GAMMA 90 90 120 - PERIODIC XYZ - &END CELL - &COORD + METHOD Quickstep + &DFT + &KPOINTS + SCHEME MONKHORST-PACK 3 3 3 + &END KPOINTS + &POISSON + &EWALD + EWALD_TYPE SPME + &END EWALD + &END POISSON + &PRINT + &MULLIKEN + COMMON_ITERATION_LEVELS 10 + FILENAME=MULLIKEN + &EACH + MD 1 + &END EACH + &END MULLIKEN + &PDOS + NLUMO -1 + &END PDOS + &END PRINT + &QS + METHOD xTB + &XTB + DO_EWALD T + &END XTB + &END QS + &SCF + ADDED_MOS 400 + EPS_SCF 1.0E-7 + MAX_SCF 500 + SCF_GUESS MOPAC + &DIAGONALIZATION + ALGORITHM STANDARD + EPS_ADAPT 0.01 + &END DIAGONALIZATION + &MIXING + ALPHA 0.1 + METHOD BROYDEN_MIXING + &END MIXING + &SMEAR ON + ELECTRONIC_TEMPERATURE [K] 300 + METHOD FERMI_DIRAC + &END SMEAR + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 2.7330 2.7330 4.3140 + ALPHA_BETA_GAMMA 90 90 120 + PERIODIC XYZ + &END CELL + &COORD Ru 0.9109 1.8221 3.2355 Ru 1.8221 0.9109 1.0785 - &END - &END SUBSYS + &END COORD + &END SUBSYS &END FORCE_EVAL diff --git a/tests/xTB/regtest-5/ef_stress1.inp b/tests/xTB/regtest-5/ef_stress1.inp index 790b887427..c71c5dd57c 100644 --- a/tests/xTB/regtest-5/ef_stress1.inp +++ b/tests/xTB/regtest-5/ef_stress1.inp @@ -1,59 +1,58 @@ &GLOBAL - PRINT_LEVEL low - RUN_TYPE DEBUG + PRINT_LEVEL low + RUN_TYPE DEBUG &END GLOBAL &DEBUG - DEBUG_FORCES yes - DEBUG_STRESS_TENSOR yes - EPS_NO_ERROR_CHECK 1.0E-4 - DX 1.E-3 - STOP_ON_MISMATCH yes + DEBUG_FORCES yes + DEBUG_STRESS_TENSOR yes + DX 1.E-3 + EPS_NO_ERROR_CHECK 1.0E-4 + STOP_ON_MISMATCH yes &END DEBUG &FORCE_EVAL - METHOD Quickstep - STRESS_TENSOR analytical - &PRINT + METHOD Quickstep + STRESS_TENSOR analytical + &DFT + &KPOINTS + SCHEME GAMMA + &END KPOINTS + &PERIODIC_EFIELD + INTENSITY 0.005 + POLARISATION 1 1 1 + &END PERIODIC_EFIELD + &QS + EPS_DEFAULT 1.0E-14 + EXTRAPOLATION USE_PREV_P + METHOD xTB + &XTB + DO_EWALD T + &END XTB + &END QS + &SCF + EPS_SCF 1.0E-7 + MAX_SCF 200 + &MIXING + ALPHA 0.25 + METHOD DIRECT_P_MIXING + &END MIXING + &END SCF + &END DFT + &PRINT &STRESS_TENSOR ON - COMPONENTS + COMPONENTS &END STRESS_TENSOR - &END - &DFT - &KPOINTS - SCHEME GAMMA - &END - &QS - EPS_DEFAULT 1.0E-14 - EXTRAPOLATION USE_PREV_P - METHOD xTB - &xTB - DO_EWALD T - &END xTB - &END QS - &SCF - EPS_SCF 1.0E-7 - MAX_SCF 200 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.25 - &END - &END SCF - &PERIODIC_EFIELD - POLARISATION 1 1 1 - INTENSITY 0.005 - &END - &END DFT + &END PRINT &SUBSYS &CELL ABC 4.0000 4.0000 4.0000 &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL - diff --git a/tests/xTB/regtest-5/ef_stress2.inp b/tests/xTB/regtest-5/ef_stress2.inp index 0ace90417d..6ddde1bde4 100644 --- a/tests/xTB/regtest-5/ef_stress2.inp +++ b/tests/xTB/regtest-5/ef_stress2.inp @@ -1,56 +1,55 @@ &GLOBAL - PRINT_LEVEL low - RUN_TYPE DEBUG + PRINT_LEVEL low + RUN_TYPE DEBUG &END GLOBAL &DEBUG - DEBUG_FORCES yes - DEBUG_STRESS_TENSOR yes - EPS_NO_ERROR_CHECK 1.0E-4 - DX 1.E-3 - STOP_ON_MISMATCH yes + DEBUG_FORCES yes + DEBUG_STRESS_TENSOR yes + DX 1.E-3 + EPS_NO_ERROR_CHECK 1.0E-4 + STOP_ON_MISMATCH yes &END DEBUG &FORCE_EVAL - METHOD Quickstep - STRESS_TENSOR analytical - &PRINT + METHOD Quickstep + STRESS_TENSOR analytical + &DFT + &PERIODIC_EFIELD + INTENSITY 0.005 + POLARISATION 1 1 1 + &END PERIODIC_EFIELD + &QS + EPS_DEFAULT 1.0E-14 + EXTRAPOLATION USE_PREV_P + METHOD xTB + &XTB + DO_EWALD T + &END XTB + &END QS + &SCF + EPS_SCF 1.0E-7 + MAX_SCF 100 + &MIXING + ALPHA 0.15 + METHOD DIRECT_P_MIXING + &END MIXING + &END SCF + &END DFT + &PRINT &STRESS_TENSOR ON - COMPONENTS + COMPONENTS &END STRESS_TENSOR - &END - &DFT - &QS - EPS_DEFAULT 1.0E-14 - EXTRAPOLATION USE_PREV_P - METHOD xTB - &xTB - DO_EWALD T - &END xTB - &END QS - &SCF - EPS_SCF 1.0E-7 - MAX_SCF 100 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.15 - &END - &END SCF - &PERIODIC_EFIELD - POLARISATION 1 1 1 - INTENSITY 0.005 - &END - &END DFT + &END PRINT &SUBSYS &CELL ABC 4.0000 4.0000 4.0000 &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL - diff --git a/tests/xTB/regtest-5/ef_stress3.inp b/tests/xTB/regtest-5/ef_stress3.inp index da9970d8a5..a17fb83784 100644 --- a/tests/xTB/regtest-5/ef_stress3.inp +++ b/tests/xTB/regtest-5/ef_stress3.inp @@ -1,61 +1,60 @@ &GLOBAL - PRINT_LEVEL low - RUN_TYPE DEBUG + PRINT_LEVEL low + RUN_TYPE DEBUG &END GLOBAL &DEBUG - DEBUG_FORCES yes - DEBUG_STRESS_TENSOR yes - EPS_NO_ERROR_CHECK 1.0E-4 - DX 1.E-3 - STOP_ON_MISMATCH yes + DEBUG_FORCES yes + DEBUG_STRESS_TENSOR yes + DX 1.E-3 + EPS_NO_ERROR_CHECK 1.0E-4 + STOP_ON_MISMATCH yes &END DEBUG &FORCE_EVAL - METHOD Quickstep - STRESS_TENSOR analytical - &PRINT + METHOD Quickstep + STRESS_TENSOR analytical + &DFT + LSD + &KPOINTS + SCHEME GAMMA + &END KPOINTS + &PERIODIC_EFIELD + INTENSITY 0.005 + POLARISATION 1 1 1 + &END PERIODIC_EFIELD + &QS + EPS_DEFAULT 1.0E-14 + EXTRAPOLATION USE_PREV_P + METHOD xTB + &XTB + CHECK_ATOMIC_CHARGES Off + DO_EWALD T + &END XTB + &END QS + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 400 + &MIXING + ALPHA 0.50 + METHOD DIRECT_P_MIXING + &END MIXING + &END SCF + &END DFT + &PRINT &STRESS_TENSOR ON - COMPONENTS + COMPONENTS &END STRESS_TENSOR - &END - &DFT - LSD - &KPOINTS - SCHEME GAMMA - &END - &QS - EPS_DEFAULT 1.0E-14 - EXTRAPOLATION USE_PREV_P - METHOD xTB - &xTB - DO_EWALD T - CHECK_ATOMIC_CHARGES Off - &END xTB - &END QS - &SCF - EPS_SCF 1.0E-6 - MAX_SCF 400 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.50 - &END - &END SCF - &PERIODIC_EFIELD - POLARISATION 1 1 1 - INTENSITY 0.005 - &END - &END DFT + &END PRINT &SUBSYS &CELL ABC 4.0000 4.0000 4.0000 &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL - diff --git a/tests/xTB/regtest-5/ef_stress4.inp b/tests/xTB/regtest-5/ef_stress4.inp index 986fcf54b2..bdb4674e61 100644 --- a/tests/xTB/regtest-5/ef_stress4.inp +++ b/tests/xTB/regtest-5/ef_stress4.inp @@ -1,57 +1,56 @@ &GLOBAL - PRINT_LEVEL low - RUN_TYPE DEBUG + PRINT_LEVEL low + RUN_TYPE DEBUG &END GLOBAL &DEBUG - DEBUG_FORCES yes - DEBUG_STRESS_TENSOR yes - EPS_NO_ERROR_CHECK 1.0E-4 - DX 1.E-3 - STOP_ON_MISMATCH yes + DEBUG_FORCES yes + DEBUG_STRESS_TENSOR yes + DX 1.E-3 + EPS_NO_ERROR_CHECK 1.0E-4 + STOP_ON_MISMATCH yes &END DEBUG &FORCE_EVAL - METHOD Quickstep - STRESS_TENSOR analytical - &PRINT + METHOD Quickstep + STRESS_TENSOR analytical + &DFT + LSD + &PERIODIC_EFIELD + INTENSITY 0.005 + POLARISATION 1 1 1 + &END PERIODIC_EFIELD + &QS + EPS_DEFAULT 1.0E-14 + EXTRAPOLATION USE_PREV_P + METHOD xTB + &XTB + DO_EWALD T + &END XTB + &END QS + &SCF + EPS_SCF 1.0E-7 + MAX_SCF 100 + &MIXING + ALPHA 0.15 + METHOD DIRECT_P_MIXING + &END MIXING + &END SCF + &END DFT + &PRINT &STRESS_TENSOR ON - COMPONENTS + COMPONENTS &END STRESS_TENSOR - &END - &DFT - LSD - &QS - EPS_DEFAULT 1.0E-14 - EXTRAPOLATION USE_PREV_P - METHOD xTB - &xTB - DO_EWALD T - &END xTB - &END QS - &SCF - EPS_SCF 1.0E-7 - MAX_SCF 100 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.15 - &END - &END SCF - &PERIODIC_EFIELD - POLARISATION 1 1 1 - INTENSITY 0.005 - &END - &END DFT + &END PRINT &SUBSYS &CELL ABC 4.0000 4.0000 4.0000 &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL - diff --git a/tests/xTB/regtest-5/ice.inp b/tests/xTB/regtest-5/ice.inp index 55fc0c25f8..75f1b98959 100644 --- a/tests/xTB/regtest-5/ice.inp +++ b/tests/xTB/regtest-5/ice.inp @@ -1,86 +1,85 @@ @SET NREP 1 &GLOBAL - PRINT_LEVEL low - RUN_TYPE DEBUG + PRINT_LEVEL low + RUN_TYPE DEBUG &END GLOBAL &DEBUG - DEBUG_FORCES no - DEBUG_STRESS_TENSOR yes - EPS_NO_ERROR_CHECK 5.0E-4 - DX 5.E-3 - STOP_ON_MISMATCH yes + DEBUG_FORCES no + DEBUG_STRESS_TENSOR yes + DX 5.E-3 + EPS_NO_ERROR_CHECK 5.0E-4 + STOP_ON_MISMATCH yes &END DEBUG &FORCE_EVAL - METHOD Quickstep - STRESS_TENSOR analytical - &PRINT + METHOD Quickstep + STRESS_TENSOR analytical + &DFT + &KPOINTS + SCHEME NONE + &END KPOINTS + &QS + EPS_DEFAULT 1.0E-18 + EXTRAPOLATION ASPC + EXTRAPOLATION_ORDER 3 + METHOD xTB + &XTB + DO_EWALD T + &END XTB + &END QS + &SCF + EPS_SCF 1.0E-8 + MAX_SCF 10 + SCF_GUESS MOPAC + &OT on + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF on + EPS_SCF 1.0E-8 + MAX_SCF 10 + &END OUTER_SCF + &END SCF + &END DFT + &PRINT &STRESS_TENSOR ON - COMPONENTS + COMPONENTS &END STRESS_TENSOR - &END - &DFT - &KPOINTS - SCHEME NONE - &END - &QS - EPS_DEFAULT 1.0E-18 - EXTRAPOLATION ASPC - EXTRAPOLATION_ORDER 3 - METHOD xTB - &xTB - DO_EWALD T - &END xTB - &END QS - &SCF - EPS_SCF 1.0E-8 - MAX_SCF 10 - SCF_GUESS MOPAC - &OT on - MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE_INVERSE - &END OT - &OUTER_SCF on - EPS_SCF 1.0E-8 - MAX_SCF 10 - &END OUTER_SCF - &END SCF - &END DFT + &END PRINT &SUBSYS - &TOPOLOGY - MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} - &END &CELL ABC 6.358 6.358 6.358 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL &COORD - O 3.4613786876 5.6912049480 0.4543727289 H2O - H 2.8183735096 5.2012524560 -0.0760381983 H2O - H 2.9114406133 6.4013882133 0.9299789968 H2O - O 0.2726839173 5.8131769039 3.6524426114 H2O - H -0.3305134720 5.2542646859 3.0350424519 H2O - H 0.8608072875 6.3736221304 3.0591507235 H2O - O 0.3733209371 2.7092162634 0.4720541405 H2O - H -0.1034698773 2.0668534417 -0.1013800786 H2O - H -0.2883205804 3.2313214887 0.9861387459 H2O - O 5.1679371793 4.2946104941 2.0104883056 H2O - H 4.5349860728 3.7358082901 2.5469828636 H2O - H 4.6439911293 4.8921754874 1.4197090565 H2O - O 1.9804166604 1.0500358045 2.0298628573 H2O - H 2.5408437547 1.7234516156 2.4956106850 H2O - H 1.3203099947 1.5937364881 1.5079432584 H2O - O 1.8865307172 4.1962271939 5.1674455966 H2O - H 1.1978491058 4.7123566273 4.6845538753 H2O - H 1.4552978348 3.6225372508 5.7958754719 H2O - O 3.5550539674 2.8142815783 3.4327698835 H2O - H 2.9552982643 3.3909531502 4.0032656392 H2O - H 3.9895494155 2.1557772081 4.0448159552 H2O - O 5.1227218630 1.1112395839 5.1795427775 H2O - H 5.7513589539 0.5921262315 4.6175072767 H2O - H 4.6567143202 0.4540581626 5.7714857593 H2O + O 3.4613786876 5.6912049480 0.4543727289 H2O + H 2.8183735096 5.2012524560 -0.0760381983 H2O + H 2.9114406133 6.4013882133 0.9299789968 H2O + O 0.2726839173 5.8131769039 3.6524426114 H2O + H -0.3305134720 5.2542646859 3.0350424519 H2O + H 0.8608072875 6.3736221304 3.0591507235 H2O + O 0.3733209371 2.7092162634 0.4720541405 H2O + H -0.1034698773 2.0668534417 -0.1013800786 H2O + H -0.2883205804 3.2313214887 0.9861387459 H2O + O 5.1679371793 4.2946104941 2.0104883056 H2O + H 4.5349860728 3.7358082901 2.5469828636 H2O + H 4.6439911293 4.8921754874 1.4197090565 H2O + O 1.9804166604 1.0500358045 2.0298628573 H2O + H 2.5408437547 1.7234516156 2.4956106850 H2O + H 1.3203099947 1.5937364881 1.5079432584 H2O + O 1.8865307172 4.1962271939 5.1674455966 H2O + H 1.1978491058 4.7123566273 4.6845538753 H2O + H 1.4552978348 3.6225372508 5.7958754719 H2O + O 3.5550539674 2.8142815783 3.4327698835 H2O + H 2.9552982643 3.3909531502 4.0032656392 H2O + H 3.9895494155 2.1557772081 4.0448159552 H2O + O 5.1227218630 1.1112395839 5.1795427775 H2O + H 5.7513589539 0.5921262315 4.6175072767 H2O + H 4.6567143202 0.4540581626 5.7714857593 H2O &END COORD + &TOPOLOGY + MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - diff --git a/tests/xTB/regtest-5/ice2.inp b/tests/xTB/regtest-5/ice2.inp index c68093542e..f33bb89481 100644 --- a/tests/xTB/regtest-5/ice2.inp +++ b/tests/xTB/regtest-5/ice2.inp @@ -1,75 +1,74 @@ &GLOBAL - PRINT_LEVEL low - RUN_TYPE DEBUG + PRINT_LEVEL low + RUN_TYPE DEBUG &END GLOBAL &DEBUG - DEBUG_FORCES no - DEBUG_STRESS_TENSOR yes - EPS_NO_ERROR_CHECK 1.0E-4 - DX 4.E-3 - STOP_ON_MISMATCH yes + DEBUG_FORCES no + DEBUG_STRESS_TENSOR yes + DX 4.E-3 + EPS_NO_ERROR_CHECK 1.0E-4 + STOP_ON_MISMATCH yes &END DEBUG &FORCE_EVAL - METHOD Quickstep - STRESS_TENSOR analytical - &PRINT + METHOD Quickstep + STRESS_TENSOR analytical + &DFT + &KPOINTS + SCHEME GAMMA + &END KPOINTS + &QS + EPS_DEFAULT 1.0E-14 + EXTRAPOLATION USE_PREV_P + METHOD xTB + &XTB + DO_EWALD T + &END XTB + &END QS + &SCF + EPS_SCF 1.0E-7 + MAX_SCF 100 + &MIXING + ALPHA 0.75 + METHOD DIRECT_P_MIXING + &END MIXING + &END SCF + &END DFT + &PRINT &STRESS_TENSOR ON - COMPONENTS + COMPONENTS &END STRESS_TENSOR - &END - &DFT - &KPOINTS - SCHEME GAMMA - &END - &QS - EPS_DEFAULT 1.0E-14 - EXTRAPOLATION USE_PREV_P - METHOD xTB - &xTB - DO_EWALD T - &END xTB - &END QS - &SCF - EPS_SCF 1.0E-7 - MAX_SCF 100 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.75 - &END - &END SCF - &END DFT + &END PRINT &SUBSYS &CELL - ABC 6.358 6.358 6.358 + ABC 6.358 6.358 6.358 &END CELL &COORD - O 3.4613786876 5.6912049480 0.4543727289 H2O - H 2.8183735096 5.2012524560 -0.0760381983 H2O - H 2.9114406133 6.4013882133 0.9299789968 H2O - O 0.2726839173 5.8131769039 3.6524426114 H2O - H -0.3305134720 5.2542646859 3.0350424519 H2O - H 0.8608072875 6.3736221304 3.0591507235 H2O - O 0.3733209371 2.7092162634 0.4720541405 H2O - H -0.1034698773 2.0668534417 -0.1013800786 H2O - H -0.2883205804 3.2313214887 0.9861387459 H2O - O 5.1679371793 4.2946104941 2.0104883056 H2O - H 4.5349860728 3.7358082901 2.5469828636 H2O - H 4.6439911293 4.8921754874 1.4197090565 H2O - O 1.9804166604 1.0500358045 2.0298628573 H2O - H 2.5408437547 1.7234516156 2.4956106850 H2O - H 1.3203099947 1.5937364881 1.5079432584 H2O - O 1.8865307172 4.1962271939 5.1674455966 H2O - H 1.1978491058 4.7123566273 4.6845538753 H2O - H 1.4552978348 3.6225372508 5.7958754719 H2O - O 3.5550539674 2.8142815783 3.4327698835 H2O - H 2.9552982643 3.3909531502 4.0032656392 H2O - H 3.9895494155 2.1557772081 4.0448159552 H2O - O 5.1227218630 1.1112395839 5.1795427775 H2O - H 5.7513589539 0.5921262315 4.6175072767 H2O - H 4.6567143202 0.4540581626 5.7714857593 H2O + O 3.4613786876 5.6912049480 0.4543727289 H2O + H 2.8183735096 5.2012524560 -0.0760381983 H2O + H 2.9114406133 6.4013882133 0.9299789968 H2O + O 0.2726839173 5.8131769039 3.6524426114 H2O + H -0.3305134720 5.2542646859 3.0350424519 H2O + H 0.8608072875 6.3736221304 3.0591507235 H2O + O 0.3733209371 2.7092162634 0.4720541405 H2O + H -0.1034698773 2.0668534417 -0.1013800786 H2O + H -0.2883205804 3.2313214887 0.9861387459 H2O + O 5.1679371793 4.2946104941 2.0104883056 H2O + H 4.5349860728 3.7358082901 2.5469828636 H2O + H 4.6439911293 4.8921754874 1.4197090565 H2O + O 1.9804166604 1.0500358045 2.0298628573 H2O + H 2.5408437547 1.7234516156 2.4956106850 H2O + H 1.3203099947 1.5937364881 1.5079432584 H2O + O 1.8865307172 4.1962271939 5.1674455966 H2O + H 1.1978491058 4.7123566273 4.6845538753 H2O + H 1.4552978348 3.6225372508 5.7958754719 H2O + O 3.5550539674 2.8142815783 3.4327698835 H2O + H 2.9552982643 3.3909531502 4.0032656392 H2O + H 3.9895494155 2.1557772081 4.0448159552 H2O + O 5.1227218630 1.1112395839 5.1795427775 H2O + H 5.7513589539 0.5921262315 4.6175072767 H2O + H 4.6567143202 0.4540581626 5.7714857593 H2O &END COORD &END SUBSYS &END FORCE_EVAL - diff --git a/tests/xTB/regtest-debug/ch2o_t01.inp b/tests/xTB/regtest-debug/ch2o_t01.inp index 1d7023a20f..a1414168fb 100644 --- a/tests/xTB/regtest-debug/ch2o_t01.inp +++ b/tests/xTB/regtest-debug/ch2o_t01.inp @@ -1,27 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH2O + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.0002 + DEBUG_DIPOLE T + DEBUG_FORCES F + DEBUG_POLARIZABILITY F + DEBUG_STRESS_TENSOR F + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL &DFT + &EFIELD + &END EFIELD + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS METHOD xTB - &xTB + &XTB &END XTB &END QS &SCF - SCF_GUESS MOPAC - MAX_SCF 100 EPS_SCF 1.e-8 + MAX_SCF 100 + SCF_GUESS MOPAC &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.2 - &END + ALPHA 0.2 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF - &EFIELD - &END - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT &SUBSYS &CELL @@ -29,23 +44,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH2O - RUN_TYPE DEBUG - PRINT_LEVEL LOW -&END GLOBAL -&DEBUG - DEBUG_FORCES F - DEBUG_STRESS_TENSOR F - DEBUG_DIPOLE T - DEBUG_POLARIZABILITY F - STOP_ON_MISMATCH T - DE 0.0002 -&END diff --git a/tests/xTB/regtest-debug/ch2o_t02.inp b/tests/xTB/regtest-debug/ch2o_t02.inp index f36d6c00f4..29f1351fee 100644 --- a/tests/xTB/regtest-debug/ch2o_t02.inp +++ b/tests/xTB/regtest-debug/ch2o_t02.inp @@ -1,27 +1,42 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH2O + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.0002 + DEBUG_DIPOLE T + DEBUG_FORCES F + DEBUG_POLARIZABILITY F + DEBUG_STRESS_TENSOR F + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL &DFT + &EFIELD + &END EFIELD + &PRINT + &MOMENTS ON + PERIODIC .TRUE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS METHOD xTB - &xTB + &XTB &END XTB &END QS &SCF - SCF_GUESS MOPAC - MAX_SCF 100 EPS_SCF 1.e-8 + MAX_SCF 100 + SCF_GUESS MOPAC &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.2 - &END + ALPHA 0.2 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF - &EFIELD - &END - &PRINT - &MOMENTS ON - PERIODIC .TRUE. - REFERENCE COM - &END - &END &END DFT &SUBSYS &CELL @@ -29,23 +44,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH2O - RUN_TYPE DEBUG - PRINT_LEVEL LOW -&END GLOBAL -&DEBUG - DEBUG_FORCES F - DEBUG_STRESS_TENSOR F - DEBUG_DIPOLE T - DEBUG_POLARIZABILITY F - STOP_ON_MISMATCH T - DE 0.0002 -&END diff --git a/tests/xTB/regtest-debug/ch2o_t03.inp b/tests/xTB/regtest-debug/ch2o_t03.inp index 56bf554112..a0e6ea205a 100644 --- a/tests/xTB/regtest-debug/ch2o_t03.inp +++ b/tests/xTB/regtest-debug/ch2o_t03.inp @@ -1,51 +1,53 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH2O + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.0002 + DEBUG_DIPOLE T + DEBUG_FORCES F + DEBUG_POLARIZABILITY F + DEBUG_STRESS_TENSOR F + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL &DFT + &EFIELD + &END EFIELD + &PRINT + &MOMENTS ON + PERIODIC .TRUE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS METHOD xTB - &xTB + &XTB DO_EWALD T &END XTB &END QS &SCF - SCF_GUESS MOPAC - MAX_SCF 100 EPS_SCF 1.e-8 + MAX_SCF 100 + SCF_GUESS MOPAC &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.2 - &END + ALPHA 0.2 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF - &EFIELD - &END - &PRINT - &MOMENTS ON - PERIODIC .TRUE. - REFERENCE COM - &END - &END &END DFT &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH2O - RUN_TYPE DEBUG - PRINT_LEVEL LOW -&END GLOBAL -&DEBUG - DEBUG_FORCES F - DEBUG_STRESS_TENSOR F - DEBUG_DIPOLE T - DEBUG_POLARIZABILITY F - STOP_ON_MISMATCH T - DE 0.0002 -&END diff --git a/tests/xTB/regtest-debug/ch2o_t04.inp b/tests/xTB/regtest-debug/ch2o_t04.inp index c445bec194..64a221955b 100644 --- a/tests/xTB/regtest-debug/ch2o_t04.inp +++ b/tests/xTB/regtest-debug/ch2o_t04.inp @@ -1,28 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH2O + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.0002 + DEBUG_DIPOLE T + DEBUG_FORCES F + DEBUG_POLARIZABILITY F + DEBUG_STRESS_TENSOR F + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL &DFT + &EFIELD + &END EFIELD + &PRINT + &MOMENTS ON + PERIODIC .TRUE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS METHOD xTB - &xTB + &XTB DO_EWALD T &END XTB &END QS &SCF - SCF_GUESS MOPAC - MAX_SCF 100 EPS_SCF 1.e-8 + MAX_SCF 100 + SCF_GUESS MOPAC &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.2 - &END + ALPHA 0.2 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF - &EFIELD - &END - &PRINT - &MOMENTS ON - PERIODIC .TRUE. - REFERENCE COM - &END - &END &END DFT &SUBSYS &CELL @@ -30,23 +45,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH2O - RUN_TYPE DEBUG - PRINT_LEVEL LOW -&END GLOBAL -&DEBUG - DEBUG_FORCES F - DEBUG_STRESS_TENSOR F - DEBUG_DIPOLE T - DEBUG_POLARIZABILITY F - STOP_ON_MISMATCH T - DE 0.0002 -&END diff --git a/tests/xTB/regtest-debug/ch2o_t05.inp b/tests/xTB/regtest-debug/ch2o_t05.inp index 14c31e459c..e5c4ec53de 100644 --- a/tests/xTB/regtest-debug/ch2o_t05.inp +++ b/tests/xTB/regtest-debug/ch2o_t05.inp @@ -1,61 +1,63 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH2O + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.0002 + DEBUG_DIPOLE F + DEBUG_FORCES F + DEBUG_POLARIZABILITY T + DEBUG_STRESS_TENSOR F + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL &DFT + &EFIELD + &END EFIELD + &PRINT + &MOMENTS ON + PERIODIC F + REFERENCE COM + &END MOMENTS + &END PRINT &QS METHOD xTB - &xTB + &XTB &END XTB &END QS &SCF - SCF_GUESS MOPAC - MAX_SCF 100 EPS_SCF 1.e-8 + MAX_SCF 100 + SCF_GUESS MOPAC &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.2 - &END + ALPHA 0.2 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF - &EFIELD - &END - &PRINT - &MOMENTS ON - PERIODIC F - REFERENCE COM - &END - &END &END DFT &PROPERTIES &LINRES - PRECONDITIONER FULL_ALL - EPS 1.e-10 - &POLAR - DO_RAMAN T - PERIODIC_DIPOLE_OPERATOR F - &END - &END - &END + EPS 1.e-10 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + PERIODIC_DIPOLE_OPERATOR F + &END POLAR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 20.0 20.0 20.0 PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH2O - RUN_TYPE DEBUG - PRINT_LEVEL LOW -&END GLOBAL -&DEBUG - DEBUG_FORCES F - DEBUG_STRESS_TENSOR F - DEBUG_DIPOLE F - DEBUG_POLARIZABILITY T - STOP_ON_MISMATCH T - DE 0.0002 -&END diff --git a/tests/xTB/regtest-debug/ch2o_t06.inp b/tests/xTB/regtest-debug/ch2o_t06.inp index bfcc82f664..6f5ec4be31 100644 --- a/tests/xTB/regtest-debug/ch2o_t06.inp +++ b/tests/xTB/regtest-debug/ch2o_t06.inp @@ -1,61 +1,63 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH2O + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.0002 + DEBUG_DIPOLE F + DEBUG_FORCES F + DEBUG_POLARIZABILITY T + DEBUG_STRESS_TENSOR F + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL &DFT + &EFIELD + &END EFIELD + &PRINT + &MOMENTS ON + PERIODIC T + REFERENCE COM + &END MOMENTS + &END PRINT &QS METHOD xTB - &xTB - DO_EWALD T + &XTB + DO_EWALD T &END XTB &END QS &SCF - SCF_GUESS MOPAC - MAX_SCF 100 EPS_SCF 1.e-8 + MAX_SCF 100 + SCF_GUESS MOPAC &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.2 - &END + ALPHA 0.2 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF - &EFIELD - &END - &PRINT - &MOMENTS ON - PERIODIC T - REFERENCE COM - &END - &END &END DFT &PROPERTIES &LINRES - PRECONDITIONER FULL_ALL - EPS 1.e-10 - &POLAR - DO_RAMAN T - PERIODIC_DIPOLE_OPERATOR T - &END - &END - &END + EPS 1.e-10 + PRECONDITIONER FULL_ALL + &POLAR + DO_RAMAN T + PERIODIC_DIPOLE_OPERATOR T + &END POLAR + &END LINRES + &END PROPERTIES &SUBSYS &CELL ABC 8.0 8.0 8.0 &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH2O - RUN_TYPE DEBUG - PRINT_LEVEL LOW -&END GLOBAL -&DEBUG - DEBUG_FORCES F - DEBUG_STRESS_TENSOR F - DEBUG_DIPOLE F - DEBUG_POLARIZABILITY T - STOP_ON_MISMATCH T - DE 0.0002 -&END diff --git a/tests/xTB/regtest-debug/ch2o_t07.inp b/tests/xTB/regtest-debug/ch2o_t07.inp index 30368e5a53..53ae11c91f 100644 --- a/tests/xTB/regtest-debug/ch2o_t07.inp +++ b/tests/xTB/regtest-debug/ch2o_t07.inp @@ -1,67 +1,69 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH2O + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.0002 + DEBUG_DIPOLE T + DEBUG_FORCES F + DEBUG_POLARIZABILITY F + DEBUG_STRESS_TENSOR F + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.50 - &END sTDA - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT + &EFIELD + &END EFIELD + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &PRINT + &MOMENTS ON + PERIODIC F + REFERENCE COM + &END MOMENTS + &END PRINT &QS METHOD xTB - &xTB + &XTB DO_EWALD F &END XTB &END QS - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS MOPAC - MAX_SCF 100 EPS_SCF 1.e-8 + MAX_SCF 100 + SCF_GUESS MOPAC &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.2 - &END + ALPHA 0.2 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF - &EFIELD - &END - &PRINT - &MOMENTS ON - PERIODIC F - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL sTDA + MAX_ITER 50 + NSTATES 1 + RKS_TRIPLETS F + &STDA + FRACTION 0.50 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 10.0 10.0 10.0 PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH2O - RUN_TYPE DEBUG - PRINT_LEVEL LOW -&END GLOBAL -&DEBUG - DEBUG_FORCES F - DEBUG_STRESS_TENSOR F - DEBUG_DIPOLE T - DEBUG_POLARIZABILITY F - STOP_ON_MISMATCH T - DE 0.0002 -&END diff --git a/tests/xTB/regtest-debug/ch2o_t08.inp b/tests/xTB/regtest-debug/ch2o_t08.inp index a53d0f1037..3209712a20 100644 --- a/tests/xTB/regtest-debug/ch2o_t08.inp +++ b/tests/xTB/regtest-debug/ch2o_t08.inp @@ -1,67 +1,69 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH2O + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.0002 + DEBUG_DIPOLE T + DEBUG_FORCES F + DEBUG_POLARIZABILITY F + DEBUG_STRESS_TENSOR F + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.50 - &END sTDA - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT + &EFIELD + &END EFIELD + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &PRINT + &MOMENTS ON + PERIODIC F + REFERENCE COM + &END MOMENTS + &END PRINT &QS METHOD xTB - &xTB + &XTB DO_EWALD T &END XTB &END QS - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES &SCF - SCF_GUESS MOPAC - MAX_SCF 100 EPS_SCF 1.e-8 + MAX_SCF 100 + SCF_GUESS MOPAC &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.2 - &END + ALPHA 0.2 + METHOD DIRECT_P_MIXING + &END MIXING &END SCF - &EFIELD - &END - &PRINT - &MOMENTS ON - PERIODIC F - REFERENCE COM - &END - &END &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL sTDA + MAX_ITER 50 + NSTATES 1 + RKS_TRIPLETS F + &STDA + FRACTION 0.50 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 10.0 10.0 10.0 PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH2O - RUN_TYPE DEBUG - PRINT_LEVEL LOW -&END GLOBAL -&DEBUG - DEBUG_FORCES F - DEBUG_STRESS_TENSOR F - DEBUG_DIPOLE T - DEBUG_POLARIZABILITY F - STOP_ON_MISMATCH T - DE 0.0002 -&END diff --git a/tests/xTB/regtest-debug/ch2o_t09.inp b/tests/xTB/regtest-debug/ch2o_t09.inp index 1854124333..ccf6102e9d 100644 --- a/tests/xTB/regtest-debug/ch2o_t09.inp +++ b/tests/xTB/regtest-debug/ch2o_t09.inp @@ -1,69 +1,71 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH2O + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.0002 + DEBUG_DIPOLE T + DEBUG_FORCES F + DEBUG_POLARIZABILITY F + DEBUG_STRESS_TENSOR F + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.50 - &END sTDA - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES &DFT LSD - &QS - METHOD xTB - &xTB - DO_EWALD F - CHECK_ATOMIC_CHARGES F - &END XTB - &END QS - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES - &SCF - SCF_GUESS MOPAC - MAX_SCF 100 - EPS_SCF 1.e-8 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.2 - &END - &END SCF &EFIELD - &END + &END EFIELD + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES &PRINT &MOMENTS ON - PERIODIC F - REFERENCE COM - &END - &END + PERIODIC F + REFERENCE COM + &END MOMENTS + &END PRINT + &QS + METHOD xTB + &XTB + CHECK_ATOMIC_CHARGES F + DO_EWALD F + &END XTB + &END QS + &SCF + EPS_SCF 1.e-8 + MAX_SCF 100 + SCF_GUESS MOPAC + &MIXING + ALPHA 0.2 + METHOD DIRECT_P_MIXING + &END MIXING + &END SCF &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL sTDA + MAX_ITER 50 + NSTATES 1 + RKS_TRIPLETS F + &STDA + FRACTION 0.50 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 10.0 10.0 10.0 PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH2O - RUN_TYPE DEBUG - PRINT_LEVEL LOW -&END GLOBAL -&DEBUG - DEBUG_FORCES F - DEBUG_STRESS_TENSOR F - DEBUG_DIPOLE T - DEBUG_POLARIZABILITY F - STOP_ON_MISMATCH T - DE 0.0002 -&END diff --git a/tests/xTB/regtest-debug/ch3br_atprop_nonbond.inp b/tests/xTB/regtest-debug/ch3br_atprop_nonbond.inp index 370356b88f..70a52e1821 100644 --- a/tests/xTB/regtest-debug/ch3br_atprop_nonbond.inp +++ b/tests/xTB/regtest-debug/ch3br_atprop_nonbond.inp @@ -1,47 +1,62 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH3Br-Xe + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 3 + TEMPERATURE 330.0 + TIMESTEP 0.48 + &END MD +&END MOTION + &FORCE_EVAL - STRESS_TENSOR ANALYTICAL - &PROPERTIES - &ATOMIC - ENERGY - PRESSURE - &END ATOMIC - &END PROPERTIES METHOD Quickstep + STRESS_TENSOR ANALYTICAL &DFT &QS - METHOD xTB EPS_DEFAULT 1.0E-12 - &xTB - DO_EWALD T - CHECK_ATOMIC_CHARGES OFF - DO_NONBONDED T + METHOD xTB + &XTB + CHECK_ATOMIC_CHARGES OFF + DO_EWALD T + DO_NONBONDED T &NONBONDED - &GENPOT - ATOMS Br Xe - FUNCTION Aparam*exp(-Bparam*r)-Cparam/r**8 - PARAMETERS Aparam Bparam Cparam - VALUES 49.507 1.441 6703.192 - VARIABLES r - &END GENPOT - DX 0.0001 - ERROR_LIMIT 0.0000001 + DX 0.0001 + ERROR_LIMIT 0.0000001 + &GENPOT + ATOMS Br Xe + FUNCTION Aparam*exp(-Bparam*r)-Cparam/r**8 + PARAMETERS Aparam Bparam Cparam + VALUES 49.507 1.441 6703.192 + VARIABLES r + &END GENPOT &END NONBONDED - &END XTB + &END XTB &END QS &SCF - SCF_GUESS RESTART EPS_SCF 1.0E-8 MAX_SCF 50 + SCF_GUESS RESTART &OT MINIMIZER DIIS PRECONDITIONER FULL_S_INVERSE - &END + &END OT &OUTER_SCF - EPS_SCF 1.0E-8 - MAX_SCF 10 - &END + EPS_SCF 1.0E-8 + MAX_SCF 10 + &END OUTER_SCF &END SCF &END DFT + &PROPERTIES + &ATOMIC + ENERGY + PRESSURE + &END ATOMIC + &END PROPERTIES &SUBSYS &CELL ABC 12.0 12.0 12.0 @@ -56,16 +71,3 @@ &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH3Br-Xe - PRINT_LEVEL LOW - RUN_TYPE MD -&END GLOBAL -&MOTION - &MD - ENSEMBLE NVE - STEPS 3 - TIMESTEP 0.48 - TEMPERATURE 330.0 - &END MD -&END MOTION diff --git a/tests/xTB/regtest-debug/ch3br_nonbond.inp b/tests/xTB/regtest-debug/ch3br_nonbond.inp index bb51021e48..c06ae71dcf 100644 --- a/tests/xTB/regtest-debug/ch3br_nonbond.inp +++ b/tests/xTB/regtest-debug/ch3br_nonbond.inp @@ -1,37 +1,43 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH3Br-Xe + RUN_TYPE ENERGY +&END GLOBAL + &FORCE_EVAL METHOD Quickstep &DFT &QS - METHOD xTB EPS_DEFAULT 1.0E-10 EPS_PGF_ORB 1.0E-20 - &xTB - DO_EWALD F - CHECK_ATOMIC_CHARGES OFF - DO_NONBONDED T + METHOD xTB + &XTB + CHECK_ATOMIC_CHARGES OFF + DO_EWALD F + DO_NONBONDED T &NONBONDED - &GENPOT - ATOMS Br Xe - FUNCTION Aparam*exp(-Bparam*r)-Cparam/r**8 - PARAMETERS Aparam Bparam Cparam - VALUES 49.507 1.441 6703.192 - VARIABLES r - &END GENPOT + &GENPOT + ATOMS Br Xe + FUNCTION Aparam*exp(-Bparam*r)-Cparam/r**8 + PARAMETERS Aparam Bparam Cparam + VALUES 49.507 1.441 6703.192 + VARIABLES r + &END GENPOT &END NONBONDED - &END XTB + &END XTB &END QS &SCF - SCF_GUESS RESTART EPS_SCF 1.0E-5 MAX_SCF 100 + SCF_GUESS RESTART &OT MINIMIZER DIIS PRECONDITIONER FULL_S_INVERSE - &END + &END OT &OUTER_SCF - EPS_SCF 1.0E-5 - MAX_SCF 900 - &END + EPS_SCF 1.0E-5 + MAX_SCF 900 + &END OUTER_SCF &END SCF &END DFT &SUBSYS @@ -49,8 +55,3 @@ &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH3Br-Xe - PRINT_LEVEL LOW - RUN_TYPE ENERGY -&END GLOBAL diff --git a/tests/xTB/regtest-debug/ch3br_nonbond_2.inp b/tests/xTB/regtest-debug/ch3br_nonbond_2.inp index 62751be8b2..246f09a92a 100644 --- a/tests/xTB/regtest-debug/ch3br_nonbond_2.inp +++ b/tests/xTB/regtest-debug/ch3br_nonbond_2.inp @@ -1,44 +1,59 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT CH3Br-Xe + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DE 0.0002 + DEBUG_DIPOLE T + DEBUG_FORCES F + DEBUG_POLARIZABILITY F + DEBUG_STRESS_TENSOR F + STOP_ON_MISMATCH T +&END DEBUG + &FORCE_EVAL METHOD Quickstep &DFT + &EFIELD + &END EFIELD + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END MOMENTS + &END PRINT &QS METHOD xTB - &xTB - DO_EWALD F - CHECK_ATOMIC_CHARGES OFF - DO_NONBONDED T + &XTB + CHECK_ATOMIC_CHARGES OFF + DO_EWALD F + DO_NONBONDED T &NONBONDED - &GENPOT - ATOMS Br Xe - FUNCTION Aparam*exp(-Bparam*r)-Cparam/r**8 - PARAMETERS Aparam Bparam Cparam - VALUES 49.507 1.441 6703.192 - VARIABLES r - &END GENPOT + &GENPOT + ATOMS Br Xe + FUNCTION Aparam*exp(-Bparam*r)-Cparam/r**8 + PARAMETERS Aparam Bparam Cparam + VALUES 49.507 1.441 6703.192 + VARIABLES r + &END GENPOT &END NONBONDED - &END XTB + &END XTB &END QS &SCF - SCF_GUESS RESTART EPS_SCF 1.0E-5 MAX_SCF 100 + SCF_GUESS RESTART &OT MINIMIZER DIIS PRECONDITIONER FULL_S_INVERSE - &END + &END OT &OUTER_SCF - EPS_SCF 1.0E-5 - MAX_SCF 900 - &END + EPS_SCF 1.0E-5 + MAX_SCF 900 + &END OUTER_SCF &END SCF - &EFIELD - &END - &PRINT - &MOMENTS ON - PERIODIC .FALSE. - REFERENCE COM - &END - &END &END DFT &SUBSYS &CELL @@ -55,16 +70,3 @@ &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT CH3Br-Xe - PRINT_LEVEL LOW - RUN_TYPE DEBUG -&END GLOBAL -&DEBUG - DEBUG_FORCES F - DEBUG_STRESS_TENSOR F - DEBUG_DIPOLE T - DEBUG_POLARIZABILITY F - STOP_ON_MISMATCH T - DE 0.0002 -&END diff --git a/tests/xTB/regtest-debug/h2o-atprop_nonbonded.inp b/tests/xTB/regtest-debug/h2o-atprop_nonbonded.inp index fac2b8372e..1e9c9fd42f 100644 --- a/tests/xTB/regtest-debug/h2o-atprop_nonbonded.inp +++ b/tests/xTB/regtest-debug/h2o-atprop_nonbonded.inp @@ -1,176 +1,178 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT h2o + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NPT_I + STEPS 3 + TEMPERATURE 330.0 + TIMESTEP 0.48 + &BAROSTAT + PRESSURE 1.0 + TIMECON 300 + &END BAROSTAT + &THERMOSTAT + &NOSE + LENGTH 3 + MTS 2 + TIMECON [wavenumber_t] 2000 + YOSHIDA 3 + &END NOSE + &END THERMOSTAT + &END MD +&END MOTION + &FORCE_EVAL STRESS_TENSOR ANALYTICAL - &PROPERTIES - &ATOMIC - ENERGY - PRESSURE - &END ATOMIC - &END PROPERTIES &DFT - &QS - METHOD xTB - &xTB - DO_EWALD T - COULOMB_INTERACTION T - TB3_INTERACTION T - DO_NONBONDED T - &NONBONDED - &GENPOT - ATOMS O O - FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) - PARAMETERS epsilon sigma - VALUES 0.00380879917604 2.31204899506 - VARIABLES r - RCUT 4.0 - RMIN 1.0 - RMAX 4.0 - &END GENPOT - DX 0.001 - ERROR_LIMIT 0.0000000001 - &END NONBONDED - &END - &END QS - &SCF - SCF_GUESS MOPAC - EPS_SCF 1.E-5 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.75 - &END - MAX_SCF 20 - &END SCF &POISSON &EWALD - O_SPLINE 6 + O_SPLINE 6 &END EWALD &END POISSON + &QS + METHOD xTB + &XTB + COULOMB_INTERACTION T + DO_EWALD T + DO_NONBONDED T + TB3_INTERACTION T + &NONBONDED + DX 0.001 + ERROR_LIMIT 0.0000000001 + &GENPOT + ATOMS O O + FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6) + PARAMETERS epsilon sigma + RCUT 4.0 + RMAX 4.0 + RMIN 1.0 + VALUES 0.00380879917604 2.31204899506 + VARIABLES r + &END GENPOT + &END NONBONDED + &END XTB + &END QS + &SCF + EPS_SCF 1.E-5 + MAX_SCF 20 + SCF_GUESS MOPAC + &MIXING + ALPHA 0.75 + METHOD DIRECT_P_MIXING + &END MIXING + &END SCF &END DFT + &PROPERTIES + &ATOMIC + ENERGY + PRESSURE + &END ATOMIC + &END PROPERTIES &SUBSYS &CELL ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END COORD &END SUBSYS &END FORCE_EVAL -&GLOBAL - PROJECT h2o - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL -&MOTION - &MD - ENSEMBLE NPT_I - STEPS 3 - TIMESTEP 0.48 - TEMPERATURE 330.0 - &THERMOSTAT - &NOSE - LENGTH 3 - YOSHIDA 3 - TIMECON [wavenumber_t] 2000 - MTS 2 - &END NOSE - &END - &BAROSTAT - PRESSURE 1.0 - TIMECON 300 - &END BAROSTAT - &END MD -&END MOTION diff --git a/tests/xTB/regtest-stda-force/h2o_f12.inp b/tests/xTB/regtest-stda-force/h2o_f12.inp index 95682a60c1..2be85f896e 100644 --- a/tests/xTB/regtest-stda-force/h2o_f12.inp +++ b/tests/xTB/regtest-stda-force/h2o_f12.inp @@ -1,76 +1,77 @@ -&FORCE_EVAL - METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.50 - &END sTDA - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES - &DFT - &QS - METHOD xTB - &xTB - DO_EWALD F - COULOMB_INTERACTION F - COULOMB_LR F - TB3_INTERACTION F - &END - &END QS - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES - &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 50 - EPS_SCF 1.0E-7 - &END SCF - &END DFT - &SUBSYS - &CELL - ABC [angstrom] 6.0 6.0 6.0 - PERIODIC NONE - &END - &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 - &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END - &END SUBSYS - &PRINT - &FORCES - &END - &END -&END FORCE_EVAL &GLOBAL PRINT_LEVEL LOW PROJECT ftest RUN_TYPE DEBUG -## RUN_TYPE ENERGY_FORCE + ## RUN_TYPE ENERGY_FORCE &END GLOBAL -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .FALSE. - STOP_ON_MISMATCH T - DE 0.0002 -&END +&DEBUG + DE 0.0002 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .TRUE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. + STOP_ON_MISMATCH T +&END DEBUG + +&FORCE_EVAL + METHOD Quickstep + &DFT + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &QS + METHOD xTB + &XTB + COULOMB_INTERACTION F + COULOMB_LR F + DO_EWALD F + TB3_INTERACTION F + &END XTB + &END QS + &SCF + EPS_SCF 1.0E-7 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF + &END SCF + &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL sTDA + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &STDA + FRACTION 0.50 + &END STDA + &END TDDFPT + &END PROPERTIES + &SUBSYS + &CELL + ABC [angstrom] 6.0 6.0 6.0 + PERIODIC NONE + &END CELL + &COORD + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-stda-force/h2o_f13.inp b/tests/xTB/regtest-stda-force/h2o_f13.inp index db156f2938..e01f2491ed 100644 --- a/tests/xTB/regtest-stda-force/h2o_f13.inp +++ b/tests/xTB/regtest-stda-force/h2o_f13.inp @@ -1,76 +1,77 @@ -&FORCE_EVAL - METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.50 - &END sTDA - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS T - &END TDDFPT - &END PROPERTIES - &DFT - &QS - METHOD xTB - &xTB - DO_EWALD F - COULOMB_INTERACTION T - COULOMB_LR T - TB3_INTERACTION T - &END - &END QS - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES - &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 50 - EPS_SCF 1.0E-7 - &END SCF - &END DFT - &SUBSYS - &CELL - ABC [angstrom] 6.0 6.0 6.0 - PERIODIC NONE - &END - &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 - &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END - &END SUBSYS - &PRINT - &FORCES - &END - &END -&END FORCE_EVAL &GLOBAL PRINT_LEVEL LOW PROJECT ftest RUN_TYPE DEBUG -## RUN_TYPE ENERGY_FORCE + ## RUN_TYPE ENERGY_FORCE &END GLOBAL -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .FALSE. - STOP_ON_MISMATCH T - DE 0.0002 -&END +&DEBUG + DE 0.0002 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .TRUE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. + STOP_ON_MISMATCH T +&END DEBUG + +&FORCE_EVAL + METHOD Quickstep + &DFT + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &QS + METHOD xTB + &XTB + COULOMB_INTERACTION T + COULOMB_LR T + DO_EWALD F + TB3_INTERACTION T + &END XTB + &END QS + &SCF + EPS_SCF 1.0E-7 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF + &END SCF + &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL sTDA + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS T + &STDA + FRACTION 0.50 + &END STDA + &END TDDFPT + &END PROPERTIES + &SUBSYS + &CELL + ABC [angstrom] 6.0 6.0 6.0 + PERIODIC NONE + &END CELL + &COORD + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-stda-force/h2o_f14.inp b/tests/xTB/regtest-stda-force/h2o_f14.inp index ca51512b62..08b179a313 100644 --- a/tests/xTB/regtest-stda-force/h2o_f14.inp +++ b/tests/xTB/regtest-stda-force/h2o_f14.inp @@ -1,73 +1,74 @@ -&FORCE_EVAL - METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.50 - &END sTDA - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES - &DFT - &QS - METHOD xTB - &xTB - DO_EWALD F - &END - &END QS - &EXCITED_STATES T - STATE 5 - &END EXCITED_STATES - &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-8 - &END - MAX_SCF 50 - EPS_SCF 1.0E-8 - &END SCF - &END DFT - &SUBSYS - &CELL - ABC [angstrom] 8.0 8.0 8.0 - PERIODIC NONE - &END - &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 - &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END - &END SUBSYS - &PRINT - &FORCES - &END - &END -&END FORCE_EVAL &GLOBAL PRINT_LEVEL LOW PROJECT ftest RUN_TYPE DEBUG -## RUN_TYPE ENERGY_FORCE + ## RUN_TYPE ENERGY_FORCE &END GLOBAL -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .FALSE. - STOP_ON_MISMATCH T - DE 0.0005 -&END +&DEBUG + DE 0.0005 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .TRUE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. + STOP_ON_MISMATCH T +&END DEBUG + +&FORCE_EVAL + METHOD Quickstep + &DFT + &EXCITED_STATES T + STATE 5 + &END EXCITED_STATES + &QS + METHOD xTB + &XTB + DO_EWALD F + &END XTB + &END QS + &SCF + EPS_SCF 1.0E-8 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-8 + MAX_SCF 10 + &END OUTER_SCF + &END SCF + &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL sTDA + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &STDA + FRACTION 0.50 + &END STDA + &END TDDFPT + &END PROPERTIES + &SUBSYS + &CELL + ABC [angstrom] 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &COORD + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-stda-force/h2o_f15.inp b/tests/xTB/regtest-stda-force/h2o_f15.inp index 9f46477ee2..3a2456ec73 100644 --- a/tests/xTB/regtest-stda-force/h2o_f15.inp +++ b/tests/xTB/regtest-stda-force/h2o_f15.inp @@ -1,74 +1,75 @@ -&FORCE_EVAL - METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.50 - &END sTDA - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES - &DFT - LSD - &QS - METHOD xTB - &xTB - DO_EWALD F - &END - &END QS - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES - &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 50 - EPS_SCF 1.0E-7 - &END SCF - &END DFT - &SUBSYS - &CELL - ABC [angstrom] 6.0 6.0 6.0 - PERIODIC NONE - &END - &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 - &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END - &END SUBSYS - &PRINT - &FORCES - &END - &END -&END FORCE_EVAL &GLOBAL PRINT_LEVEL LOW PROJECT ftest RUN_TYPE DEBUG -## RUN_TYPE ENERGY_FORCE + ## RUN_TYPE ENERGY_FORCE &END GLOBAL -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .FALSE. - STOP_ON_MISMATCH T - DE 0.0002 -&END +&DEBUG + DE 0.0002 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .TRUE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. + STOP_ON_MISMATCH T +&END DEBUG + +&FORCE_EVAL + METHOD Quickstep + &DFT + LSD + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &QS + METHOD xTB + &XTB + DO_EWALD F + &END XTB + &END QS + &SCF + EPS_SCF 1.0E-7 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF + &END SCF + &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL sTDA + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &STDA + FRACTION 0.50 + &END STDA + &END TDDFPT + &END PROPERTIES + &SUBSYS + &CELL + ABC [angstrom] 6.0 6.0 6.0 + PERIODIC NONE + &END CELL + &COORD + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-stda-force/h2o_f16.inp b/tests/xTB/regtest-stda-force/h2o_f16.inp index 513cc1bea5..26e6aabd46 100644 --- a/tests/xTB/regtest-stda-force/h2o_f16.inp +++ b/tests/xTB/regtest-stda-force/h2o_f16.inp @@ -1,75 +1,76 @@ -&FORCE_EVAL - METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.50 - &END sTDA - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES - &DFT - LSD - CHARGE 1 - &QS - METHOD xTB - &xTB - DO_EWALD F - &END - &END QS - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES - &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 50 - EPS_SCF 1.0E-7 - &END SCF - &END DFT - &SUBSYS - &CELL - ABC [angstrom] 6.0 6.0 6.0 - PERIODIC NONE - &END - &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 - &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END - &END SUBSYS - &PRINT - &FORCES - &END - &END -&END FORCE_EVAL &GLOBAL PRINT_LEVEL LOW PROJECT ftest RUN_TYPE DEBUG -## RUN_TYPE ENERGY_FORCE + ## RUN_TYPE ENERGY_FORCE &END GLOBAL -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .FALSE. - STOP_ON_MISMATCH T - DE 0.0002 -&END +&DEBUG + DE 0.0002 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .TRUE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. + STOP_ON_MISMATCH T +&END DEBUG + +&FORCE_EVAL + METHOD Quickstep + &DFT + CHARGE 1 + LSD + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &QS + METHOD xTB + &XTB + DO_EWALD F + &END XTB + &END QS + &SCF + EPS_SCF 1.0E-7 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF + &END SCF + &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL sTDA + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &STDA + FRACTION 0.50 + &END STDA + &END TDDFPT + &END PROPERTIES + &SUBSYS + &CELL + ABC [angstrom] 6.0 6.0 6.0 + PERIODIC NONE + &END CELL + &COORD + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-stda-force/h2o_f17.inp b/tests/xTB/regtest-stda-force/h2o_f17.inp index c58c4eb639..70c6e8cd96 100644 --- a/tests/xTB/regtest-stda-force/h2o_f17.inp +++ b/tests/xTB/regtest-stda-force/h2o_f17.inp @@ -1,75 +1,76 @@ -&FORCE_EVAL - METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.50 - &END sTDA - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS F - &END TDDFPT - &END PROPERTIES - &DFT - LSD - CHARGE 1 - &QS - METHOD xTB - &xTB - DO_EWALD F - &END - &END QS - &EXCITED_STATES T - STATE 5 - &END EXCITED_STATES - &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 50 - EPS_SCF 1.0E-7 - &END SCF - &END DFT - &SUBSYS - &CELL - ABC [angstrom] 6.0 6.0 6.0 - PERIODIC NONE - &END - &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 - &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END - &END SUBSYS - &PRINT - &FORCES - &END - &END -&END FORCE_EVAL &GLOBAL PRINT_LEVEL LOW PROJECT ftest RUN_TYPE DEBUG -## RUN_TYPE ENERGY_FORCE + ## RUN_TYPE ENERGY_FORCE &END GLOBAL -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .FALSE. - STOP_ON_MISMATCH T - DE 0.0002 -&END +&DEBUG + DE 0.0002 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .TRUE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. + STOP_ON_MISMATCH T +&END DEBUG + +&FORCE_EVAL + METHOD Quickstep + &DFT + CHARGE 1 + LSD + &EXCITED_STATES T + STATE 5 + &END EXCITED_STATES + &QS + METHOD xTB + &XTB + DO_EWALD F + &END XTB + &END QS + &SCF + EPS_SCF 1.0E-7 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF + &END SCF + &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL sTDA + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS F + &STDA + FRACTION 0.50 + &END STDA + &END TDDFPT + &END PROPERTIES + &SUBSYS + &CELL + ABC [angstrom] 6.0 6.0 6.0 + PERIODIC NONE + &END CELL + &COORD + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-stda-force/h2o_f18.inp b/tests/xTB/regtest-stda-force/h2o_f18.inp index 97fcefa446..806cd27e75 100644 --- a/tests/xTB/regtest-stda-force/h2o_f18.inp +++ b/tests/xTB/regtest-stda-force/h2o_f18.inp @@ -1,72 +1,73 @@ -&FORCE_EVAL - METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.50 - &END sTDA - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS T - &END TDDFPT - &END PROPERTIES - &DFT - &QS - METHOD xTB - &xTB - DO_EWALD T - &END - &END QS - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES - &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 50 - EPS_SCF 1.0E-7 - &END SCF - &END DFT - &SUBSYS - &CELL - ABC [angstrom] 6.0 6.0 6.0 - &END - &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 - &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END - &END SUBSYS - &PRINT - &FORCES - &END - &END -&END FORCE_EVAL &GLOBAL PRINT_LEVEL LOW PROJECT ftest RUN_TYPE DEBUG -## RUN_TYPE ENERGY_FORCE + ## RUN_TYPE ENERGY_FORCE &END GLOBAL -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .FALSE. - STOP_ON_MISMATCH T - DE 0.0002 -&END +&DEBUG + DE 0.0002 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .TRUE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. + STOP_ON_MISMATCH T +&END DEBUG + +&FORCE_EVAL + METHOD Quickstep + &DFT + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &QS + METHOD xTB + &XTB + DO_EWALD T + &END XTB + &END QS + &SCF + EPS_SCF 1.0E-7 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF + &END SCF + &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL sTDA + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS T + &STDA + FRACTION 0.50 + &END STDA + &END TDDFPT + &END PROPERTIES + &SUBSYS + &CELL + ABC [angstrom] 6.0 6.0 6.0 + &END CELL + &COORD + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-stda-force/h2o_f19.inp b/tests/xTB/regtest-stda-force/h2o_f19.inp index 0400b1ed59..ac704de479 100644 --- a/tests/xTB/regtest-stda-force/h2o_f19.inp +++ b/tests/xTB/regtest-stda-force/h2o_f19.inp @@ -1,73 +1,74 @@ -&FORCE_EVAL - METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.50 - &END sTDA - NSTATES 5 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 - RKS_TRIPLETS T - &END TDDFPT - &END PROPERTIES - &DFT - LSD - &QS - METHOD xTB - &xTB - DO_EWALD T - &END - &END QS - &EXCITED_STATES T - STATE 1 - &END EXCITED_STATES - &SCF - SCF_GUESS ATOMIC - &OT - PRECONDITIONER FULL_SINGLE_INVERSE - MINIMIZER DIIS - &END - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.0E-7 - &END - MAX_SCF 50 - EPS_SCF 1.0E-7 - &END SCF - &END DFT - &SUBSYS - &CELL - ABC [angstrom] 6.0 6.0 6.0 - &END - &COORD - O 0.000000 0.000000 0.000000 - H 0.000000 -0.757136 0.580545 - H 0.000000 0.757136 0.580545 - &END COORD - &TOPOLOGY - &CENTER_COORDINATES - &END - &END - &END SUBSYS - &PRINT - &FORCES - &END - &END -&END FORCE_EVAL &GLOBAL PRINT_LEVEL LOW PROJECT ftest RUN_TYPE DEBUG -## RUN_TYPE ENERGY_FORCE + ## RUN_TYPE ENERGY_FORCE &END GLOBAL -&DEBUG - DEBUG_FORCES .TRUE. - DEBUG_STRESS_TENSOR .FALSE. - DEBUG_DIPOLE .FALSE. - DEBUG_POLARIZABILITY .FALSE. - STOP_ON_MISMATCH T - DE 0.0002 -&END +&DEBUG + DE 0.0002 + DEBUG_DIPOLE .FALSE. + DEBUG_FORCES .TRUE. + DEBUG_POLARIZABILITY .FALSE. + DEBUG_STRESS_TENSOR .FALSE. + STOP_ON_MISMATCH T +&END DEBUG + +&FORCE_EVAL + METHOD Quickstep + &DFT + LSD + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &QS + METHOD xTB + &XTB + DO_EWALD T + &END XTB + &END QS + &SCF + EPS_SCF 1.0E-7 + MAX_SCF 50 + SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF + EPS_SCF 1.0E-7 + MAX_SCF 10 + &END OUTER_SCF + &END SCF + &END DFT + &PRINT + &FORCES + &END FORCES + &END PRINT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-7 + KERNEL sTDA + MAX_ITER 50 + NSTATES 5 + RKS_TRIPLETS T + &STDA + FRACTION 0.50 + &END STDA + &END TDDFPT + &END PROPERTIES + &SUBSYS + &CELL + ABC [angstrom] 6.0 6.0 6.0 + &END CELL + &COORD + O 0.000000 0.000000 0.000000 + H 0.000000 -0.757136 0.580545 + H 0.000000 0.757136 0.580545 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/xTB/regtest-stda/water_xTB.inp b/tests/xTB/regtest-stda/water_xTB.inp index e8b265a7ce..b2691217e0 100644 --- a/tests/xTB/regtest-stda/water_xTB.inp +++ b/tests/xTB/regtest-stda/water_xTB.inp @@ -1,147 +1,148 @@ &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL LOW PROJECT water_xTB RUN_TYPE ENERGY - PRINT_LEVEL LOW - PREFERRED_DIAG_LIBRARY SL &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.5 - DO_EWALD T - &END sTDA - OE_CORR SHIFT - EV_SHIFT [eV] 0.5 - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-5 - &END TDDFPT - &END PROPERTIES &DFT &QS - METHOD xTB - &xTB - DO_EWALD T - &END + METHOD xTB + &XTB + DO_EWALD T + &END XTB &END QS &SCF - SCF_GUESS atomic - MAX_SCF 10 EPS_SCF 1.E-5 - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.E-5 - &END + MAX_SCF 10 + SCF_GUESS atomic &OT ON MINIMIZER DIIS PRECONDITIONER FULL_SINGLE_INVERSE &END OT + &OUTER_SCF + EPS_SCF 1.E-5 + MAX_SCF 10 + &END OUTER_SCF &END SCF &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-5 + EV_SHIFT [eV] 0.5 + KERNEL sTDA + MAX_ITER 50 + NSTATES 1 + OE_CORR SHIFT + &STDA + DO_EWALD T + FRACTION 0.5 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 9.8528 9.8528 9.8528 &END CELL &COORD - O 2.280398 9.146539 5.088696 - O 1.251703 2.406261 7.769908 - O 1.596302 6.920128 0.656695 - O 2.957518 3.771868 1.877387 - O 0.228972 5.884026 6.532308 - O 9.023431 6.119654 0.092451 - O 7.256289 8.493641 5.772041 - O 5.090422 9.467016 0.743177 - O 6.330888 7.363471 3.747750 - O 7.763819 8.349367 9.279457 - O 8.280798 3.837153 5.799282 - O 8.878250 2.025797 1.664102 - O 9.160372 0.285100 6.871004 - O 4.962043 4.134437 0.173376 - O 2.802896 8.690383 2.435952 - O 9.123223 3.549232 8.876721 - O 1.453702 1.402538 2.358278 - O 6.536550 1.146790 7.609732 - O 2.766709 0.881503 9.544263 - O 0.856426 2.075964 5.010625 - O 6.386036 1.918950 0.242690 - O 2.733023 4.452756 5.850203 - O 4.600039 9.254314 6.575944 - O 3.665373 6.210561 3.158420 - O 3.371648 6.925594 7.476036 - O 5.287920 3.270653 6.155080 - O 5.225237 6.959594 9.582991 - O 0.846293 5.595877 3.820630 - O 9.785620 8.164617 3.657879 - O 8.509982 4.430362 2.679946 - O 1.337625 8.580920 8.272484 - O 8.054437 9.221335 1.991376 - H 1.762019 9.820429 5.528454 - H 3.095987 9.107088 5.588186 - H 0.554129 2.982634 8.082024 - H 1.771257 2.954779 7.182181 - H 2.112148 6.126321 0.798136 - H 1.776389 7.463264 1.424030 - H 3.754249 3.824017 1.349436 - H 3.010580 4.524142 2.466878 - H 0.939475 5.243834 6.571945 - H 0.515723 6.520548 5.877445 - H 9.852960 6.490366 0.393593 - H 8.556008 6.860063 -0.294256 - H 7.886607 7.941321 6.234506 - H 7.793855 9.141028 5.315813 - H 4.467366 9.971162 0.219851 - H 5.758685 10.102795 0.998994 - H 6.652693 7.917443 3.036562 - H 6.711966 7.743594 4.539279 - H 7.751955 8.745180 10.150905 - H 7.829208 9.092212 8.679343 - H 8.312540 3.218330 6.528858 - H 8.508855 4.680699 6.189990 - H 9.742249 1.704975 1.922581 - H 8.799060 2.876412 2.095861 - H 9.505360 1.161677 6.701213 - H 9.920117 -0.219794 7.161006 - H 4.749903 4.186003 -0.758595 - H 5.248010 5.018415 0.403676 - H 3.576065 9.078451 2.026264 - H 2.720238 9.146974 3.273164 - H 9.085561 4.493058 9.031660 - H 9.215391 3.166305 9.749133 - H 1.999705 2.060411 1.927796 - H 1.824184 0.564565 2.081195 - H 7.430334 0.849764 7.438978 - H 6.576029 1.537017 8.482885 - H 2.415851 1.576460 8.987338 - H 2.276957 0.099537 9.289499 - H 1.160987 1.818023 4.140602 - H 0.350256 2.874437 4.860741 - H 5.768804 2.638450 0.375264 - H 7.221823 2.257514 0.563730 - H 3.260797 5.243390 5.962382 - H 3.347848 3.732214 5.988196 - H 5.328688 9.073059 5.982269 - H 5.007063 9.672150 7.334875 - H 4.566850 6.413356 3.408312 - H 3.273115 7.061666 2.963521 - H 3.878372 7.435003 6.843607 - H 3.884673 6.966316 8.283117 - H 5.918240 3.116802 5.451335 - H 5.355924 2.495093 6.711958 - H 5.071858 7.687254 10.185667 - H 6.106394 7.112302 9.241707 - H 1.637363 5.184910 4.169264 - H 0.427645 4.908936 3.301903 - H 9.971698 7.227076 3.709104 - H 10.647901 8.579244 3.629806 - H 8.046808 5.126383 2.213838 - H 7.995317 4.290074 3.474723 - H 1.872601 7.864672 7.930401 - H 0.837635 8.186808 8.987268 - H 8.314696 10.115534 2.212519 - H 8.687134 8.667252 2.448452 + O 2.280398 9.146539 5.088696 + O 1.251703 2.406261 7.769908 + O 1.596302 6.920128 0.656695 + O 2.957518 3.771868 1.877387 + O 0.228972 5.884026 6.532308 + O 9.023431 6.119654 0.092451 + O 7.256289 8.493641 5.772041 + O 5.090422 9.467016 0.743177 + O 6.330888 7.363471 3.747750 + O 7.763819 8.349367 9.279457 + O 8.280798 3.837153 5.799282 + O 8.878250 2.025797 1.664102 + O 9.160372 0.285100 6.871004 + O 4.962043 4.134437 0.173376 + O 2.802896 8.690383 2.435952 + O 9.123223 3.549232 8.876721 + O 1.453702 1.402538 2.358278 + O 6.536550 1.146790 7.609732 + O 2.766709 0.881503 9.544263 + O 0.856426 2.075964 5.010625 + O 6.386036 1.918950 0.242690 + O 2.733023 4.452756 5.850203 + O 4.600039 9.254314 6.575944 + O 3.665373 6.210561 3.158420 + O 3.371648 6.925594 7.476036 + O 5.287920 3.270653 6.155080 + O 5.225237 6.959594 9.582991 + O 0.846293 5.595877 3.820630 + O 9.785620 8.164617 3.657879 + O 8.509982 4.430362 2.679946 + O 1.337625 8.580920 8.272484 + O 8.054437 9.221335 1.991376 + H 1.762019 9.820429 5.528454 + H 3.095987 9.107088 5.588186 + H 0.554129 2.982634 8.082024 + H 1.771257 2.954779 7.182181 + H 2.112148 6.126321 0.798136 + H 1.776389 7.463264 1.424030 + H 3.754249 3.824017 1.349436 + H 3.010580 4.524142 2.466878 + H 0.939475 5.243834 6.571945 + H 0.515723 6.520548 5.877445 + H 9.852960 6.490366 0.393593 + H 8.556008 6.860063 -0.294256 + H 7.886607 7.941321 6.234506 + H 7.793855 9.141028 5.315813 + H 4.467366 9.971162 0.219851 + H 5.758685 10.102795 0.998994 + H 6.652693 7.917443 3.036562 + H 6.711966 7.743594 4.539279 + H 7.751955 8.745180 10.150905 + H 7.829208 9.092212 8.679343 + H 8.312540 3.218330 6.528858 + H 8.508855 4.680699 6.189990 + H 9.742249 1.704975 1.922581 + H 8.799060 2.876412 2.095861 + H 9.505360 1.161677 6.701213 + H 9.920117 -0.219794 7.161006 + H 4.749903 4.186003 -0.758595 + H 5.248010 5.018415 0.403676 + H 3.576065 9.078451 2.026264 + H 2.720238 9.146974 3.273164 + H 9.085561 4.493058 9.031660 + H 9.215391 3.166305 9.749133 + H 1.999705 2.060411 1.927796 + H 1.824184 0.564565 2.081195 + H 7.430334 0.849764 7.438978 + H 6.576029 1.537017 8.482885 + H 2.415851 1.576460 8.987338 + H 2.276957 0.099537 9.289499 + H 1.160987 1.818023 4.140602 + H 0.350256 2.874437 4.860741 + H 5.768804 2.638450 0.375264 + H 7.221823 2.257514 0.563730 + H 3.260797 5.243390 5.962382 + H 3.347848 3.732214 5.988196 + H 5.328688 9.073059 5.982269 + H 5.007063 9.672150 7.334875 + H 4.566850 6.413356 3.408312 + H 3.273115 7.061666 2.963521 + H 3.878372 7.435003 6.843607 + H 3.884673 6.966316 8.283117 + H 5.918240 3.116802 5.451335 + H 5.355924 2.495093 6.711958 + H 5.071858 7.687254 10.185667 + H 6.106394 7.112302 9.241707 + H 1.637363 5.184910 4.169264 + H 0.427645 4.908936 3.301903 + H 9.971698 7.227076 3.709104 + H 10.647901 8.579244 3.629806 + H 8.046808 5.126383 2.213838 + H 7.995317 4.290074 3.474723 + H 1.872601 7.864672 7.930401 + H 0.837635 8.186808 8.987268 + H 8.314696 10.115534 2.212519 + H 8.687134 8.667252 2.448452 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/xTB/regtest-stda/water_xTB_2.inp b/tests/xTB/regtest-stda/water_xTB_2.inp index 5820f7ef60..c4fcb28072 100644 --- a/tests/xTB/regtest-stda/water_xTB_2.inp +++ b/tests/xTB/regtest-stda/water_xTB_2.inp @@ -1,149 +1,150 @@ &GLOBAL + PREFERRED_DIAG_LIBRARY SL + PRINT_LEVEL LOW PROJECT water_xTB RUN_TYPE ENERGY - PRINT_LEVEL LOW - PREFERRED_DIAG_LIBRARY SL &END GLOBAL + &FORCE_EVAL METHOD Quickstep - &PROPERTIES - &TDDFPT - KERNEL sTDA - &sTDA - FRACTION 0.5 - DO_EWALD T - MATAGA_NISHIMOTO_CEXP 2.50 - MATAGA_NISHIMOTO_XEXP 3.00 - &END sTDA - OE_CORR SHIFT - EV_SHIFT [eV] 2.0 - NSTATES 1 - MAX_ITER 50 - CONVERGENCE [eV] 1.0e-5 - &END TDDFPT - &END PROPERTIES &DFT &QS - METHOD xTB - &xTB - DO_EWALD T - &END + METHOD xTB + &XTB + DO_EWALD T + &END XTB &END QS &SCF - SCF_GUESS atomic - MAX_SCF 10 EPS_SCF 1.E-5 - &OUTER_SCF - MAX_SCF 10 - EPS_SCF 1.E-5 - &END + MAX_SCF 10 + SCF_GUESS atomic &OT ON MINIMIZER DIIS PRECONDITIONER FULL_SINGLE_INVERSE &END OT + &OUTER_SCF + EPS_SCF 1.E-5 + MAX_SCF 10 + &END OUTER_SCF &END SCF &END DFT + &PROPERTIES + &TDDFPT + CONVERGENCE [eV] 1.0e-5 + EV_SHIFT [eV] 2.0 + KERNEL sTDA + MAX_ITER 50 + NSTATES 1 + OE_CORR SHIFT + &STDA + DO_EWALD T + FRACTION 0.5 + MATAGA_NISHIMOTO_CEXP 2.50 + MATAGA_NISHIMOTO_XEXP 3.00 + &END STDA + &END TDDFPT + &END PROPERTIES &SUBSYS &CELL ABC 9.8528 9.8528 9.8528 &END CELL &COORD - O 2.280398 9.146539 5.088696 - O 1.251703 2.406261 7.769908 - O 1.596302 6.920128 0.656695 - O 2.957518 3.771868 1.877387 - O 0.228972 5.884026 6.532308 - O 9.023431 6.119654 0.092451 - O 7.256289 8.493641 5.772041 - O 5.090422 9.467016 0.743177 - O 6.330888 7.363471 3.747750 - O 7.763819 8.349367 9.279457 - O 8.280798 3.837153 5.799282 - O 8.878250 2.025797 1.664102 - O 9.160372 0.285100 6.871004 - O 4.962043 4.134437 0.173376 - O 2.802896 8.690383 2.435952 - O 9.123223 3.549232 8.876721 - O 1.453702 1.402538 2.358278 - O 6.536550 1.146790 7.609732 - O 2.766709 0.881503 9.544263 - O 0.856426 2.075964 5.010625 - O 6.386036 1.918950 0.242690 - O 2.733023 4.452756 5.850203 - O 4.600039 9.254314 6.575944 - O 3.665373 6.210561 3.158420 - O 3.371648 6.925594 7.476036 - O 5.287920 3.270653 6.155080 - O 5.225237 6.959594 9.582991 - O 0.846293 5.595877 3.820630 - O 9.785620 8.164617 3.657879 - O 8.509982 4.430362 2.679946 - O 1.337625 8.580920 8.272484 - O 8.054437 9.221335 1.991376 - H 1.762019 9.820429 5.528454 - H 3.095987 9.107088 5.588186 - H 0.554129 2.982634 8.082024 - H 1.771257 2.954779 7.182181 - H 2.112148 6.126321 0.798136 - H 1.776389 7.463264 1.424030 - H 3.754249 3.824017 1.349436 - H 3.010580 4.524142 2.466878 - H 0.939475 5.243834 6.571945 - H 0.515723 6.520548 5.877445 - H 9.852960 6.490366 0.393593 - H 8.556008 6.860063 -0.294256 - H 7.886607 7.941321 6.234506 - H 7.793855 9.141028 5.315813 - H 4.467366 9.971162 0.219851 - H 5.758685 10.102795 0.998994 - H 6.652693 7.917443 3.036562 - H 6.711966 7.743594 4.539279 - H 7.751955 8.745180 10.150905 - H 7.829208 9.092212 8.679343 - H 8.312540 3.218330 6.528858 - H 8.508855 4.680699 6.189990 - H 9.742249 1.704975 1.922581 - H 8.799060 2.876412 2.095861 - H 9.505360 1.161677 6.701213 - H 9.920117 -0.219794 7.161006 - H 4.749903 4.186003 -0.758595 - H 5.248010 5.018415 0.403676 - H 3.576065 9.078451 2.026264 - H 2.720238 9.146974 3.273164 - H 9.085561 4.493058 9.031660 - H 9.215391 3.166305 9.749133 - H 1.999705 2.060411 1.927796 - H 1.824184 0.564565 2.081195 - 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PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE MD -&END - - -&MD - ensemble: nve (nve,nvt,npt_i,npt_f) - steps: 5 - timestep: 0.1 fs time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: off - shake: 1.0E-10 - nose_parameter & - length: 3 & - Yoshida: 3 & - timecon: 100.0 fs & - mts: 2 -&END - -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 200 - EPS_DEFAULT 1.0E-10 -&END - -&SCF - GUESS ATOMIC - EPS_SCF 1.0E-6 -&END - -&PRINT LOW -COORD -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - &CELL - UNIT ANGSTROM - ABC 4.0 4.0 4.0 -&END + ABC 4.0 4.0 4.0 + UNIT ANGSTROM +&END CELL &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 -&END + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 +&END COORD + +&CP2K + FFTLIB FFTSG + IOLEVEL 10 + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE MD +&END CP2K + +&DFT + FUNCTIONAL Pade +&END DFT + +&KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 +&END KIND + +&KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 +&END KIND + +&MD + CONSTRAINTS: off + ENSEMBLE: nve (nve,nvt,npt_i,npt_f) + LENGTH: 3 & + MTS: 2 + NOSE_PARAMETER & + RESTART: init start type (pos,posvel) + SHAKE: 1.0E-10 + STEPS: 5 + TEMPERATURE: 300.0 temperature [K] + TIMECON: 100.0 fs & + TIMESTEP: 0.1 fs time step [fs] + YOSHIDA: 3 & +&END MD + +&PRINT LOW + COORD +&END PRINT + +&QS + CUTOFF 200 + EPS_DEFAULT 1.0E-10 +&END QS + +&SCF + EPS_SCF 1.0E-6 + GUESS ATOMIC +&END SCF